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 3q0f_1_X DATA FIRST_RESID 362 DATA SEQUENCE QIIGTVPGVE VGDEFQYRME LNLLGIHRPS QSGIDYMKDD GGELVATSIV DATA SEQUENCE SSGGYNDVLD NSDVLIYTGQ GGNXXXXXXX XPPKDQQLVT GNLALKNSIN DATA SEQUENCE KKNPVRVIRG IKXXXXXXXX XXKNYVYDGL YLVEEYWEET GSHGKLVFKF DATA SEQUENCE KLRRIPGQPE LPW 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 0.000 175.965 176.000 -0.058 0.000 1.003 362 Q CA 0.000 55.758 55.803 -0.074 0.000 1.022 362 Q CB 0.000 28.687 28.738 -0.085 0.000 1.108 363 I N 3.294 123.831 120.570 -0.056 0.000 2.676 363 I HA 0.562 4.733 4.170 0.001 0.000 0.309 363 I C 0.228 176.327 176.117 -0.031 0.000 0.990 363 I CA -1.106 60.170 61.300 -0.040 0.000 1.168 363 I CB 1.480 39.456 38.000 -0.039 0.000 1.343 363 I HN 0.511 nan 8.210 nan 0.000 0.482 364 I N 3.036 123.596 120.570 -0.017 0.000 2.377 364 I HA 0.547 4.717 4.170 0.001 0.000 0.293 364 I C 0.736 176.858 176.117 0.008 0.000 0.987 364 I CA -0.059 61.238 61.300 -0.004 0.000 1.185 364 I CB 1.339 39.338 38.000 -0.002 0.000 1.341 364 I HN 0.916 nan 8.210 nan 0.000 0.455 365 G N 4.669 113.484 108.800 0.025 0.000 2.512 365 G HA2 -0.210 3.750 3.960 0.001 0.000 0.240 365 G HA3 -0.210 3.750 3.960 0.001 0.000 0.240 365 G C -0.094 174.837 174.900 0.051 0.000 1.246 365 G CA -0.500 44.628 45.100 0.047 0.000 0.919 365 G HN 0.562 nan 8.290 nan 0.000 0.577 366 T N 0.268 114.858 114.554 0.059 0.000 2.937 366 T HA 0.398 4.748 4.350 0.001 0.000 0.316 366 T C 0.388 175.085 174.700 -0.006 0.000 1.079 366 T CA 0.550 62.681 62.100 0.052 0.000 1.131 366 T CB 1.191 70.095 68.868 0.060 0.000 1.000 366 T HN 1.121 nan 8.240 nan 0.000 0.549 367 V N 6.222 126.104 119.914 -0.054 0.000 2.409 367 V HA 0.299 4.420 4.120 0.001 0.000 0.291 367 V C -2.120 173.941 176.094 -0.055 0.000 1.020 367 V CA -2.156 60.100 62.300 -0.074 0.000 0.848 367 V CB 1.489 33.233 31.823 -0.131 0.000 0.990 367 V HN 0.722 nan 8.190 nan 0.000 0.430 368 P HA 0.074 nan 4.420 nan 0.000 0.259 368 P C 0.971 178.263 177.300 -0.012 0.000 1.163 368 P CA 1.634 64.725 63.100 -0.015 0.000 0.760 368 P CB 0.232 31.924 31.700 -0.014 0.000 0.762 369 G N 1.626 110.428 108.800 0.003 0.000 2.148 369 G HA2 -0.207 3.753 3.960 0.001 0.000 0.254 369 G HA3 -0.207 3.753 3.960 0.001 0.000 0.254 369 G C -0.038 174.876 174.900 0.023 0.000 0.981 369 G CA -0.062 45.047 45.100 0.014 0.000 0.670 369 G HN 0.536 nan 8.290 nan 0.000 0.528 370 V N 1.464 121.380 119.914 0.004 0.000 2.326 370 V HA 0.516 4.637 4.120 0.001 0.000 0.281 370 V C -0.180 175.952 176.094 0.063 0.000 1.015 370 V CA -1.187 61.117 62.300 0.006 0.000 0.823 370 V CB 1.562 33.302 31.823 -0.138 0.000 1.009 370 V HN 0.285 nan 8.190 nan 0.000 0.436 371 E N 2.688 122.973 120.200 0.141 0.000 2.248 371 E HA 0.435 4.786 4.350 0.001 0.000 0.272 371 E C -0.201 176.612 176.600 0.354 0.000 1.008 371 E CA -0.827 55.693 56.400 0.199 0.000 0.856 371 E CB 2.292 32.059 29.700 0.111 0.000 1.120 371 E HN 0.321 nan 8.360 nan 0.000 0.397 372 V N 1.597 121.693 119.914 0.303 0.000 2.617 372 V HA 0.181 4.302 4.120 0.001 0.000 0.304 372 V C 1.498 177.663 176.094 0.118 0.000 1.040 372 V CA 2.028 64.425 62.300 0.161 0.000 1.149 372 V CB 0.147 31.974 31.823 0.005 0.000 0.914 372 V HN 1.013 nan 8.190 nan 0.000 0.487 373 G N 3.832 112.697 108.800 0.108 0.000 2.194 373 G HA2 -0.182 3.779 3.960 0.001 0.000 0.236 373 G HA3 -0.182 3.779 3.960 0.001 0.000 0.236 373 G C -0.058 174.872 174.900 0.049 0.000 0.987 373 G CA -0.009 45.129 45.100 0.064 0.000 0.635 373 G HN 0.678 nan 8.290 nan 0.000 0.520 374 D N 1.714 122.171 120.400 0.096 0.000 2.455 374 D HA 0.458 5.098 4.640 0.001 0.000 0.241 374 D C 0.752 176.872 176.300 -0.301 0.000 1.138 374 D CA 0.641 54.590 54.000 -0.085 0.000 0.877 374 D CB 0.685 41.483 40.800 -0.003 0.000 1.187 374 D HN 0.605 nan 8.370 nan 0.000 0.451 375 E N 0.838 120.664 120.200 -0.624 0.000 2.263 375 E HA 0.658 5.008 4.350 0.001 0.000 0.264 375 E C -0.749 175.245 176.600 -1.011 0.000 0.923 375 E CA -0.767 55.297 56.400 -0.559 0.000 0.802 375 E CB 1.646 31.217 29.700 -0.214 0.000 1.228 375 E HN 0.244 nan 8.360 nan 0.000 0.417 376 F N -0.132 119.873 119.950 0.093 0.000 2.645 376 F HA 0.215 4.742 4.527 0.001 0.000 0.310 376 F C 0.953 176.800 175.800 0.078 0.000 1.102 376 F CA -0.749 57.307 58.000 0.095 0.000 0.952 376 F CB 1.701 40.776 39.000 0.125 0.000 1.326 376 F HN 0.375 nan 8.300 nan 0.000 0.456 377 Q N 0.171 120.063 119.800 0.154 0.000 2.373 377 Q HA 0.188 4.528 4.340 0.001 0.000 0.210 377 Q C -1.115 174.690 176.000 -0.326 0.000 0.913 377 Q CA 0.860 56.528 55.803 -0.225 0.000 0.911 377 Q CB 0.547 29.002 28.738 -0.471 0.000 1.040 377 Q HN 0.643 nan 8.270 nan 0.000 0.521 378 Y N -1.010 119.489 120.300 0.331 0.000 2.492 378 Y HA 0.376 4.927 4.550 0.000 0.000 0.346 378 Y C 0.465 176.386 175.900 0.035 0.000 0.997 378 Y CA -1.179 57.060 58.100 0.231 0.000 1.025 378 Y CB 1.204 39.741 38.460 0.129 0.000 1.263 378 Y HN -0.172 nan 8.280 nan 0.000 0.454 379 R N 1.032 121.594 120.500 0.103 0.000 2.200 379 R HA -0.089 4.251 4.340 0.001 0.000 0.234 379 R C 1.166 177.416 176.300 -0.083 0.000 1.127 379 R CA 1.172 57.165 56.100 -0.178 0.000 0.989 379 R CB 0.004 30.241 30.300 -0.105 0.000 0.869 379 R HN 0.701 nan 8.270 nan 0.000 0.459 380 M N -0.316 119.294 119.600 0.018 0.000 2.476 380 M HA 0.020 4.500 4.480 0.001 0.000 0.262 380 M C 1.625 177.914 176.300 -0.018 0.000 1.111 380 M CA 0.842 56.134 55.300 -0.013 0.000 1.127 380 M CB -0.412 32.182 32.600 -0.010 0.000 1.376 380 M HN 0.064 nan 8.290 nan 0.000 0.465 381 E N 0.804 121.025 120.200 0.035 0.000 2.085 381 E HA -0.170 4.181 4.350 0.001 0.000 0.194 381 E C 2.042 178.539 176.600 -0.173 0.000 0.994 381 E CA 1.131 57.541 56.400 0.018 0.000 0.801 381 E CB -0.207 29.598 29.700 0.174 0.000 0.743 381 E HN 0.445 nan 8.360 nan 0.000 0.453 382 L N 1.135 122.175 121.223 -0.306 0.000 2.131 382 L HA -0.183 4.157 4.340 0.001 0.000 0.210 382 L C 2.465 179.202 176.870 -0.222 0.000 1.092 382 L CA 0.692 55.290 54.840 -0.404 0.000 0.759 382 L CB -0.645 41.187 42.059 -0.378 0.000 0.903 382 L HN 0.217 nan 8.230 nan 0.000 0.435 383 N N 0.955 119.566 118.700 -0.148 0.000 2.106 383 N HA -0.161 4.580 4.740 0.001 0.000 0.188 383 N C 1.825 177.274 175.510 -0.102 0.000 1.029 383 N CA 1.291 54.270 53.050 -0.118 0.000 0.848 383 N CB -0.037 38.393 38.487 -0.095 0.000 1.007 383 N HN 0.113 nan 8.380 nan 0.000 0.423 384 L N 1.155 122.331 121.223 -0.080 0.000 2.261 384 L HA -0.019 4.321 4.340 0.001 0.000 0.216 384 L C 1.972 178.807 176.870 -0.057 0.000 1.114 384 L CA 1.031 55.839 54.840 -0.053 0.000 0.777 384 L CB -0.721 41.326 42.059 -0.021 0.000 0.910 384 L HN 0.279 nan 8.230 nan 0.000 0.440 385 L N -1.868 119.302 121.223 -0.088 0.000 2.640 385 L HA 0.278 4.619 4.340 0.001 0.000 0.230 385 L C 1.420 178.226 176.870 -0.107 0.000 1.123 385 L CA 0.521 55.311 54.840 -0.085 0.000 0.900 385 L CB -0.151 41.853 42.059 -0.091 0.000 1.146 385 L HN 0.403 nan 8.230 nan 0.000 0.484 386 G N 0.658 109.387 108.800 -0.118 0.000 2.143 386 G HA2 -0.290 3.670 3.960 0.001 0.000 0.248 386 G HA3 -0.290 3.670 3.960 0.001 0.000 0.248 386 G C 0.744 175.567 174.900 -0.129 0.000 0.991 386 G CA 0.552 45.583 45.100 -0.115 0.000 0.689 386 G HN 0.365 nan 8.290 nan 0.000 0.522 387 I N -1.071 119.402 120.570 -0.162 0.000 2.333 387 I HA 0.141 4.311 4.170 0.001 0.000 0.246 387 I C 1.162 177.249 176.117 -0.051 0.000 1.106 387 I CA 0.982 62.184 61.300 -0.163 0.000 1.411 387 I CB 0.067 37.903 38.000 -0.274 0.000 1.082 387 I HN 0.347 nan 8.210 nan 0.000 0.420 388 H N 0.393 119.343 119.070 -0.199 0.000 3.083 388 H HA 0.340 4.896 4.556 0.001 0.000 0.339 388 H C 0.093 175.321 175.328 -0.167 0.000 1.020 388 H CA -0.483 55.461 56.048 -0.173 0.000 1.360 388 H CB 1.603 31.255 29.762 -0.184 0.000 1.811 388 H HN -0.019 nan 8.280 nan 0.000 0.493 389 R N 2.481 122.720 120.500 -0.434 0.000 2.075 389 R HA 0.104 4.444 4.340 0.001 0.000 0.220 389 R C -1.722 174.418 176.300 -0.266 0.000 1.118 389 R CA -0.120 55.802 56.100 -0.296 0.000 0.986 389 R CB -0.851 29.284 30.300 -0.275 0.000 0.884 389 R HN 0.367 nan 8.270 nan 0.000 0.439 390 P HA -0.015 nan 4.420 nan 0.000 0.269 390 P C 0.144 177.403 177.300 -0.068 0.000 1.215 390 P CA 0.551 63.538 63.100 -0.189 0.000 0.780 390 P CB 0.980 32.571 31.700 -0.182 0.000 0.898 391 S N 0.663 116.342 115.700 -0.036 0.000 2.470 391 S HA -0.037 4.433 4.470 0.001 0.000 0.225 391 S C 1.126 175.744 174.600 0.030 0.000 1.006 391 S CA 0.636 58.832 58.200 -0.007 0.000 0.934 391 S CB -0.291 62.900 63.200 -0.015 0.000 0.778 391 S HN 0.504 nan 8.310 nan 0.000 0.517 392 Q N 0.154 119.981 119.800 0.045 0.000 2.546 392 Q HA 0.295 4.636 4.340 0.001 0.000 0.226 392 Q C 0.264 176.327 176.000 0.105 0.000 0.769 392 Q CA 0.035 55.883 55.803 0.076 0.000 0.954 392 Q CB 0.302 29.080 28.738 0.068 0.000 1.319 392 Q HN 0.407 nan 8.270 nan 0.000 0.534 393 S N 0.493 116.248 115.700 0.092 0.000 2.563 393 S HA 0.062 4.533 4.470 0.001 0.000 0.294 393 S C 1.214 175.929 174.600 0.191 0.000 1.279 393 S CA 0.466 58.733 58.200 0.111 0.000 1.069 393 S CB 0.861 64.102 63.200 0.069 0.000 0.828 393 S HN 0.456 nan 8.310 nan 0.000 0.497 394 G N 4.562 113.455 108.800 0.155 0.000 2.448 394 G HA2 0.113 4.073 3.960 0.001 0.000 0.218 394 G HA3 0.113 4.073 3.960 0.001 0.000 0.218 394 G C 0.410 175.453 174.900 0.238 0.000 1.135 394 G CA 0.237 45.442 45.100 0.176 0.000 0.784 394 G HN 0.718 nan 8.290 nan 0.000 0.543 395 I N 0.589 121.289 120.570 0.216 0.000 2.412 395 I HA 0.365 4.536 4.170 0.001 0.000 0.296 395 I C -1.292 174.928 176.117 0.171 0.000 0.987 395 I CA -0.881 60.529 61.300 0.183 0.000 1.180 395 I CB 2.083 40.134 38.000 0.086 0.000 1.340 395 I HN -0.159 nan 8.210 nan 0.000 0.455 396 D N 5.499 125.968 120.400 0.116 0.000 2.646 396 D HA 0.546 5.187 4.640 0.001 0.000 0.245 396 D C -1.321 174.968 176.300 -0.017 0.000 1.099 396 D CA -0.108 53.804 54.000 -0.146 0.000 0.849 396 D CB 1.476 41.984 40.800 -0.488 0.000 1.448 396 D HN 0.402 nan 8.370 nan 0.000 0.489 397 Y N 0.652 120.872 120.300 -0.133 0.000 2.728 397 Y HA 0.705 5.256 4.550 0.001 0.000 0.330 397 Y C -0.689 175.153 175.900 -0.096 0.000 1.234 397 Y CA -1.215 56.820 58.100 -0.108 0.000 1.070 397 Y CB 0.949 39.344 38.460 -0.108 0.000 1.300 397 Y HN 0.418 nan 8.280 nan 0.000 0.467 398 M N -0.157 119.528 119.600 0.142 0.000 3.213 398 M HA 0.666 5.146 4.480 0.001 0.000 0.278 398 M C -2.210 174.156 176.300 0.110 0.000 1.332 398 M CA -1.060 54.269 55.300 0.049 0.000 0.810 398 M CB 2.595 35.182 32.600 -0.023 0.000 1.676 398 M HN 0.579 nan 8.290 nan 0.000 0.463 399 K N 1.772 122.201 120.400 0.048 0.000 2.182 399 K HA 0.385 4.706 4.320 0.001 0.000 0.262 399 K C -1.431 175.175 176.600 0.011 0.000 0.957 399 K CA -0.830 55.477 56.287 0.033 0.000 0.842 399 K CB 1.212 33.726 32.500 0.024 0.000 1.099 399 K HN 0.654 nan 8.250 nan 0.000 0.438 400 D N 0.595 120.998 120.400 0.005 0.000 2.313 400 D HA 0.063 4.703 4.640 0.001 0.000 0.247 400 D C -0.134 176.164 176.300 -0.003 0.000 1.094 400 D CA -0.455 53.544 54.000 -0.002 0.000 0.925 400 D CB 0.296 41.093 40.800 -0.004 0.000 1.188 400 D HN 0.620 nan 8.370 nan 0.000 0.430 401 D N -0.306 120.092 120.400 -0.005 0.000 2.581 401 D HA 0.449 5.089 4.640 0.001 0.000 0.238 401 D C 1.110 177.408 176.300 -0.004 0.000 1.145 401 D CA 0.654 54.651 54.000 -0.005 0.000 0.866 401 D CB -0.455 nan 40.800 nan 0.000 1.151 401 D HN 0.917 nan 8.370 nan 0.000 0.500 402 G N 0.225 109.022 108.800 -0.004 0.000 2.384 402 G HA2 0.402 4.362 3.960 0.001 0.000 0.200 402 G HA3 0.402 4.362 3.960 0.001 0.000 0.200 402 G C 0.981 175.878 174.900 -0.005 0.000 1.205 402 G CA 0.485 45.582 45.100 -0.004 0.000 1.116 402 G HN 1.558 nan 8.290 nan 0.000 0.547 403 G N -0.713 108.083 108.800 -0.006 0.000 2.815 403 G HA2 0.661 4.621 3.960 0.001 0.000 0.215 403 G HA3 0.661 4.621 3.960 0.001 0.000 0.215 403 G C 0.546 175.441 174.900 -0.008 0.000 1.054 403 G CA 1.965 47.062 45.100 -0.006 0.000 0.832 403 G HN 1.540 nan 8.290 nan 0.000 0.557 404 E N 0.442 120.634 120.200 -0.014 0.000 2.345 404 E HA 0.696 5.046 4.350 0.001 0.000 0.259 404 E C -0.221 176.365 176.600 -0.023 0.000 1.117 404 E CA -0.666 55.719 56.400 -0.026 0.000 0.913 404 E CB 0.478 30.157 29.700 -0.035 0.000 1.057 404 E HN 0.243 nan 8.360 nan 0.000 0.432 405 L N 0.627 121.818 121.223 -0.053 0.000 2.349 405 L HA 0.575 4.916 4.340 0.001 0.000 0.275 405 L C 0.131 176.961 176.870 -0.067 0.000 1.115 405 L CA -0.868 53.939 54.840 -0.056 0.000 0.820 405 L CB 1.067 43.001 42.059 -0.208 0.000 1.135 405 L HN 0.599 nan 8.230 nan 0.000 0.445 406 V N 0.270 120.179 119.914 -0.008 0.000 2.760 406 V HA 0.827 4.947 4.120 0.001 0.000 0.309 406 V C 0.071 176.176 176.094 0.017 0.000 1.077 406 V CA -0.893 61.391 62.300 -0.027 0.000 0.910 406 V CB 1.507 33.319 31.823 -0.018 0.000 1.008 406 V HN 0.833 nan 8.190 nan 0.000 0.424 407 A N 3.321 126.119 122.820 -0.037 0.000 2.445 407 A HA 0.605 4.925 4.320 0.001 0.000 0.242 407 A C 1.156 178.733 177.584 -0.011 0.000 1.075 407 A CA 0.485 52.511 52.037 -0.019 0.000 0.777 407 A CB 0.461 19.389 19.000 -0.120 0.000 1.013 407 A HN 1.852 nan 8.150 nan 0.000 0.493 408 T N -2.267 112.287 114.554 -0.000 0.000 2.954 408 T HA 0.407 4.757 4.350 0.001 0.000 0.252 408 T C 0.240 174.948 174.700 0.012 0.000 0.983 408 T CA 0.627 62.724 62.100 -0.004 0.000 0.941 408 T CB -0.328 68.527 68.868 -0.021 0.000 1.141 408 T HN 1.573 nan 8.240 nan 0.000 0.500 409 S N 1.336 117.051 115.700 0.026 0.000 2.558 409 S HA 0.675 5.146 4.470 0.001 0.000 0.277 409 S C -1.129 173.483 174.600 0.019 0.000 1.143 409 S CA -1.264 56.975 58.200 0.065 0.000 0.865 409 S CB 1.430 64.758 63.200 0.214 0.000 1.102 409 S HN 0.783 nan 8.310 nan 0.000 0.454 410 I N -1.245 119.210 120.570 -0.192 0.000 2.934 410 I HA 0.928 5.098 4.170 0.001 0.000 0.306 410 I C -1.504 174.373 176.117 -0.399 0.000 1.110 410 I CA -1.427 59.663 61.300 -0.350 0.000 1.019 410 I CB 2.075 39.603 38.000 -0.786 0.000 1.227 410 I HN 0.460 nan 8.210 nan 0.000 0.434 411 V N 2.895 122.620 119.914 -0.315 0.000 2.448 411 V HA 0.356 4.477 4.120 0.001 0.000 0.295 411 V C 0.027 176.192 176.094 0.118 0.000 1.025 411 V CA -0.366 61.827 62.300 -0.178 0.000 0.859 411 V CB 1.505 33.161 31.823 -0.278 0.000 0.988 411 V HN 0.812 nan 8.190 nan 0.000 0.431 412 S N 3.299 119.086 115.700 0.144 0.000 2.532 412 S HA 0.504 4.975 4.470 0.001 0.000 0.318 412 S C 0.499 175.197 174.600 0.163 0.000 1.083 412 S CA -0.463 57.869 58.200 0.220 0.000 1.131 412 S CB 0.594 63.917 63.200 0.205 0.000 0.973 412 S HN 0.843 nan 8.310 nan 0.000 0.468 413 S N 3.435 119.236 115.700 0.169 0.000 3.757 413 S HA 0.736 5.206 4.470 0.001 0.000 0.190 413 S C 0.821 175.480 174.600 0.097 0.000 0.948 413 S CA -0.373 57.910 58.200 0.139 0.000 1.592 413 S CB -0.567 62.739 63.200 0.176 0.000 0.656 413 S HN 0.766 nan 8.310 nan 0.000 0.640 414 G N -1.923 106.929 108.800 0.087 0.000 3.013 414 G HA2 0.567 4.527 3.960 0.001 0.000 0.278 414 G HA3 0.567 4.527 3.960 0.001 0.000 0.278 414 G C 0.393 175.344 174.900 0.086 0.000 1.353 414 G CA -0.161 44.981 45.100 0.071 0.000 1.043 414 G HN 1.262 nan 8.290 nan 0.000 0.523 415 G N -1.499 107.329 108.800 0.048 0.000 2.981 415 G HA2 -0.178 3.782 3.960 0.001 0.000 0.198 415 G HA3 -0.178 3.782 3.960 0.001 0.000 0.198 415 G C 0.034 174.882 174.900 -0.087 0.000 1.806 415 G CA -0.129 44.966 45.100 -0.008 0.000 1.374 415 G HN 0.729 nan 8.290 nan 0.000 0.555 416 Y N 1.781 122.052 120.300 -0.050 0.000 2.304 416 Y HA 0.516 5.066 4.550 0.001 0.000 0.327 416 Y C 0.806 176.668 175.900 -0.063 0.000 1.209 416 Y CA -0.245 57.809 58.100 -0.075 0.000 1.299 416 Y CB 0.735 39.106 38.460 -0.147 0.000 1.249 416 Y HN 0.173 nan 8.280 nan 0.000 0.519 417 N N 2.748 121.504 118.700 0.093 0.000 3.210 417 N HA 0.013 4.754 4.740 0.001 0.000 0.314 417 N C -1.252 174.293 175.510 0.058 0.000 1.291 417 N CA 0.026 53.112 53.050 0.060 0.000 1.202 417 N CB -0.606 37.911 38.487 0.051 0.000 1.475 417 N HN 0.504 nan 8.380 nan 0.000 0.554 418 D N -0.325 120.102 120.400 0.046 0.000 2.455 418 D HA 0.010 4.651 4.640 0.001 0.000 0.241 418 D C 0.211 176.556 176.300 0.076 0.000 1.138 418 D CA 0.105 54.131 54.000 0.044 0.000 0.877 418 D CB 1.232 42.053 40.800 0.036 0.000 1.187 418 D HN -0.062 nan 8.370 nan 0.000 0.451 419 V N 3.654 123.627 119.914 0.098 0.000 2.304 419 V HA 0.252 4.372 4.120 0.001 0.000 0.262 419 V C -0.391 175.768 176.094 0.109 0.000 1.061 419 V CA -0.698 61.664 62.300 0.103 0.000 0.872 419 V CB -0.367 31.529 31.823 0.121 0.000 1.077 419 V HN 0.242 nan 8.190 nan 0.000 0.480 420 L N 3.528 124.807 121.223 0.092 0.000 2.381 420 L HA 0.890 5.230 4.340 0.001 0.000 0.268 420 L C -0.054 176.860 176.870 0.074 0.000 0.997 420 L CA -0.477 54.417 54.840 0.089 0.000 0.818 420 L CB 1.654 43.762 42.059 0.082 0.000 1.310 420 L HN 0.514 nan 8.230 nan 0.000 0.416 421 D N 1.018 121.463 120.400 0.074 0.000 3.849 421 D HA 0.196 4.837 4.640 0.001 0.000 0.211 421 D C -0.565 175.770 176.300 0.058 0.000 1.481 421 D CA -0.371 53.664 54.000 0.059 0.000 1.143 421 D CB 0.638 41.471 40.800 0.054 0.000 1.306 421 D HN 0.550 nan 8.370 nan 0.000 0.569 422 N N -0.213 118.517 118.700 0.051 0.000 2.699 422 N HA 0.300 5.040 4.740 0.001 0.000 0.317 422 N C -0.688 174.850 175.510 0.046 0.000 1.661 422 N CA -0.285 52.792 53.050 0.045 0.000 0.979 422 N CB 0.978 39.484 38.487 0.032 0.000 1.329 422 N HN 0.396 nan 8.380 nan 0.000 0.497 423 S N -0.815 114.922 115.700 0.063 0.000 2.811 423 S HA 0.268 4.739 4.470 0.001 0.000 0.311 423 S C 0.239 174.884 174.600 0.074 0.000 1.152 423 S CA -0.782 57.453 58.200 0.059 0.000 0.864 423 S CB 1.281 64.516 63.200 0.060 0.000 1.226 423 S HN 0.159 nan 8.310 nan 0.000 0.541 424 D N -0.027 120.403 120.400 0.051 0.000 2.355 424 D HA 0.080 4.721 4.640 0.001 0.000 0.218 424 D C 0.339 176.703 176.300 0.106 0.000 1.004 424 D CA 0.191 54.206 54.000 0.025 0.000 0.880 424 D CB -0.295 40.485 40.800 -0.032 0.000 0.911 424 D HN 0.247 nan 8.370 nan 0.000 0.528 425 V N 1.145 121.144 119.914 0.141 0.000 2.483 425 V HA 0.413 4.534 4.120 0.001 0.000 0.295 425 V C -0.553 175.664 176.094 0.205 0.000 1.035 425 V CA -1.038 61.373 62.300 0.185 0.000 0.896 425 V CB 1.814 33.723 31.823 0.144 0.000 0.986 425 V HN 0.145 nan 8.190 nan 0.000 0.447 426 L N 6.316 127.672 121.223 0.222 0.000 2.409 426 L HA 0.641 4.981 4.340 0.001 0.000 0.272 426 L C -0.934 176.044 176.870 0.180 0.000 0.980 426 L CA -0.156 54.782 54.840 0.164 0.000 0.826 426 L CB 1.657 43.753 42.059 0.062 0.000 1.268 426 L HN 0.419 nan 8.230 nan 0.000 0.407 427 I N 5.277 125.957 120.570 0.184 0.000 2.315 427 I HA 0.246 4.417 4.170 0.001 0.000 0.291 427 I C -0.818 175.420 176.117 0.201 0.000 1.006 427 I CA -0.322 61.093 61.300 0.193 0.000 1.265 427 I CB 0.664 38.783 38.000 0.199 0.000 1.387 427 I HN 0.664 nan 8.210 nan 0.000 0.475 428 Y N 5.232 125.570 120.300 0.063 0.000 2.377 428 Y HA 0.406 4.956 4.550 0.001 0.000 0.339 428 Y C 0.332 176.299 175.900 0.112 0.000 1.011 428 Y CA -0.406 57.731 58.100 0.062 0.000 1.093 428 Y CB 1.592 40.069 38.460 0.029 0.000 1.201 428 Y HN 0.565 nan 8.280 nan 0.000 0.455 429 T N 4.682 119.061 114.554 -0.293 0.000 2.889 429 T HA 0.445 4.796 4.350 0.001 0.000 0.291 429 T C 0.479 175.069 174.700 -0.183 0.000 0.995 429 T CA -0.149 61.861 62.100 -0.150 0.000 1.092 429 T CB 0.956 69.790 68.868 -0.058 0.000 0.954 429 T HN 0.924 nan 8.240 nan 0.000 0.506 430 G N 1.581 110.475 108.800 0.156 0.000 2.651 430 G HA2 0.432 4.392 3.960 0.001 0.000 0.260 430 G HA3 0.432 4.392 3.960 0.001 0.000 0.260 430 G C -0.207 174.672 174.900 -0.035 0.000 1.216 430 G CA -0.721 44.530 45.100 0.251 0.000 0.913 430 G HN 0.791 nan 8.290 nan 0.000 0.535 431 Q N -0.749 119.044 119.800 -0.012 0.000 2.214 431 Q HA 0.664 5.005 4.340 0.001 0.000 0.251 431 Q C 0.055 176.167 176.000 0.188 0.000 0.936 431 Q CA -0.319 55.479 55.803 -0.007 0.000 0.894 431 Q CB 1.768 30.479 28.738 -0.045 0.000 1.252 431 Q HN 1.557 nan 8.270 nan 0.000 0.448 432 G N -0.803 108.153 108.800 0.259 0.000 2.381 432 G HA2 0.233 4.193 3.960 0.001 0.000 0.672 432 G HA3 0.233 4.193 3.960 0.001 0.000 0.672 432 G C 0.452 175.415 174.900 0.105 0.000 1.324 432 G CA -0.079 45.118 45.100 0.162 0.000 0.975 432 G HN 1.456 nan 8.290 nan 0.000 0.593 433 G N -0.469 108.356 108.800 0.041 0.000 2.249 433 G HA2 -0.079 3.881 3.960 0.001 0.000 0.273 433 G HA3 -0.079 3.881 3.960 0.001 0.000 0.273 433 G C 0.798 175.650 174.900 -0.078 0.000 0.995 433 G CA 1.799 46.886 45.100 -0.022 0.000 0.671 433 G HN 2.632 nan 8.290 nan 0.000 0.539 444 P HA 0.503 nan 4.420 nan 0.000 0.271 444 P C -0.739 176.523 177.300 -0.063 0.000 1.218 444 P CA -0.294 62.739 63.100 -0.111 0.000 0.780 444 P CB 0.767 32.356 31.700 -0.185 0.000 0.901 445 K N -0.341 120.020 120.400 -0.065 0.000 2.555 445 K HA 0.449 4.770 4.320 0.001 0.000 0.279 445 K C -1.322 175.259 176.600 -0.032 0.000 0.986 445 K CA -1.151 55.119 56.287 -0.029 0.000 0.880 445 K CB 0.875 33.368 32.500 -0.013 0.000 1.474 445 K HN 0.080 nan 8.250 nan 0.000 0.433 446 D N 2.126 122.514 120.400 -0.020 0.000 2.472 446 D HA -0.006 4.635 4.640 0.001 0.000 0.237 446 D C -0.186 176.095 176.300 -0.033 0.000 1.141 446 D CA 0.444 54.418 54.000 -0.043 0.000 0.875 446 D CB 0.605 41.387 40.800 -0.030 0.000 1.192 446 D HN 0.302 nan 8.370 nan 0.000 0.450 447 Q N 1.139 120.882 119.800 -0.095 0.000 2.417 447 Q HA 0.182 4.522 4.340 0.001 0.000 0.241 447 Q C -0.070 176.036 176.000 0.176 0.000 1.008 447 Q CA -0.369 55.444 55.803 0.016 0.000 0.901 447 Q CB 0.846 29.562 28.738 -0.037 0.000 1.259 447 Q HN 0.284 nan 8.270 nan 0.000 0.489 448 Q N 1.278 121.265 119.800 0.312 0.000 2.342 448 Q HA 0.262 4.602 4.340 0.001 0.000 0.267 448 Q C -0.873 175.303 176.000 0.294 0.000 1.038 448 Q CA -0.880 55.102 55.803 0.299 0.000 0.832 448 Q CB 1.500 30.322 28.738 0.140 0.000 1.323 448 Q HN 0.420 nan 8.270 nan 0.000 0.448 449 L N 3.567 124.890 121.223 0.166 0.000 2.388 449 L HA 0.113 4.453 4.340 0.001 0.000 0.252 449 L C -0.404 176.408 176.870 -0.097 0.000 1.357 449 L CA 0.249 55.016 54.840 -0.123 0.000 1.214 449 L CB -0.863 41.104 42.059 -0.153 0.000 1.392 449 L HN 0.434 nan 8.230 nan 0.000 0.432 450 V N -0.337 119.528 119.914 -0.082 0.000 3.159 450 V HA 0.884 5.004 4.120 0.001 0.000 0.308 450 V C 0.539 176.532 176.094 -0.167 0.000 1.190 450 V CA -0.074 62.166 62.300 -0.101 0.000 1.037 450 V CB 1.291 33.094 31.823 -0.034 0.000 1.060 450 V HN 0.641 nan 8.190 nan 0.000 0.437 451 T N 0.033 114.449 114.554 -0.231 0.000 13.928 451 T HA -0.314 4.037 4.350 0.001 0.000 0.416 451 T C 1.683 175.984 174.700 -0.665 0.000 1.443 451 T CA 2.207 64.070 62.100 -0.394 0.000 2.321 451 T CB -2.256 66.558 68.868 -0.090 0.000 2.747 451 T HN 2.557 nan 8.240 nan 0.000 0.336 452 G N 1.954 110.506 108.800 -0.413 0.000 2.529 452 G HA2 -0.307 3.654 3.960 0.001 0.000 0.219 452 G HA3 -0.307 3.654 3.960 0.001 0.000 0.219 452 G C 1.447 176.151 174.900 -0.326 0.000 1.177 452 G CA 1.656 46.584 45.100 -0.286 0.000 0.773 452 G HN 0.931 nan 8.290 nan 0.000 0.573 453 N N 0.348 118.912 118.700 -0.227 0.000 2.037 453 N HA -0.137 4.603 4.740 0.001 0.000 0.196 453 N C 2.032 177.336 175.510 -0.342 0.000 1.034 453 N CA 1.366 54.282 53.050 -0.223 0.000 0.861 453 N CB -0.720 37.721 38.487 -0.076 0.000 1.039 453 N HN 0.305 nan 8.380 nan 0.000 0.427 454 L N 0.935 121.958 121.223 -0.334 0.000 2.017 454 L HA -0.029 4.311 4.340 0.001 0.000 0.208 454 L C 2.100 178.766 176.870 -0.341 0.000 1.073 454 L CA 1.826 56.467 54.840 -0.331 0.000 0.745 454 L CB -1.180 40.714 42.059 -0.275 0.000 0.894 454 L HN 0.176 nan 8.230 nan 0.000 0.432 455 A N -0.256 122.315 122.820 -0.415 0.000 1.884 455 A HA -0.270 4.051 4.320 0.001 0.000 0.219 455 A C 2.347 179.756 177.584 -0.292 0.000 1.197 455 A CA 2.463 54.287 52.037 -0.356 0.000 0.637 455 A CB -1.151 17.587 19.000 -0.437 0.000 0.827 455 A HN 0.534 nan 8.150 nan 0.000 0.450 456 L N -0.735 120.245 121.223 -0.405 0.000 1.989 456 L HA -0.258 4.082 4.340 0.001 0.000 0.211 456 L C 2.715 179.401 176.870 -0.307 0.000 1.071 456 L CA 2.200 56.751 54.840 -0.482 0.000 0.749 456 L CB -0.451 40.968 42.059 -1.065 0.000 0.890 456 L HN 0.606 nan 8.230 nan 0.000 0.431 457 K N 0.156 120.388 120.400 -0.280 0.000 2.074 457 K HA -0.237 4.084 4.320 0.001 0.000 0.209 457 K C 1.780 178.303 176.600 -0.128 0.000 1.048 457 K CA 2.005 58.169 56.287 -0.205 0.000 0.926 457 K CB -0.095 32.132 32.500 -0.456 0.000 0.713 457 K HN 0.280 nan 8.250 nan 0.000 0.444 458 N N 0.325 118.936 118.700 -0.148 0.000 2.381 458 N HA -0.077 4.664 4.740 0.001 0.000 0.182 458 N C 1.495 176.971 175.510 -0.058 0.000 1.025 458 N CA 1.009 54.004 53.050 -0.092 0.000 0.888 458 N CB -0.125 38.300 38.487 -0.102 0.000 0.965 458 N HN 0.154 nan 8.380 nan 0.000 0.438 459 S N 0.622 116.279 115.700 -0.073 0.000 2.481 459 S HA 0.153 4.623 4.470 0.001 0.000 0.231 459 S C 1.915 176.514 174.600 -0.001 0.000 0.996 459 S CA 0.037 58.212 58.200 -0.042 0.000 0.942 459 S CB 0.078 63.238 63.200 -0.067 0.000 0.768 459 S HN 0.260 nan 8.310 nan 0.000 0.520 460 I N 2.244 122.826 120.570 0.021 0.000 2.113 460 I HA -0.234 3.937 4.170 0.001 0.000 0.238 460 I C 2.120 178.268 176.117 0.052 0.000 1.070 460 I CA 1.142 62.482 61.300 0.067 0.000 1.332 460 I CB -0.396 37.677 38.000 0.121 0.000 1.044 460 I HN 0.320 nan 8.210 nan 0.000 0.402 461 N N 0.713 119.437 118.700 0.040 0.000 2.216 461 N HA -0.183 4.558 4.740 0.001 0.000 0.183 461 N C 1.817 177.339 175.510 0.020 0.000 1.017 461 N CA 0.917 53.987 53.050 0.032 0.000 0.861 461 N CB -0.156 38.348 38.487 0.028 0.000 0.986 461 N HN 0.215 nan 8.380 nan 0.000 0.428 462 K N 1.638 122.044 120.400 0.010 0.000 2.283 462 K HA -0.032 4.288 4.320 0.001 0.000 0.202 462 K C 0.168 176.774 176.600 0.011 0.000 1.048 462 K CA 0.635 56.925 56.287 0.005 0.000 0.948 462 K CB 0.074 32.571 32.500 -0.004 0.000 0.742 462 K HN 0.015 nan 8.250 nan 0.000 0.458 463 K N 1.195 121.606 120.400 0.017 0.000 3.069 463 K HA -0.204 4.117 4.320 0.001 0.000 0.267 463 K C -0.763 175.848 176.600 0.019 0.000 1.082 463 K CA 0.791 57.092 56.287 0.023 0.000 0.782 463 K CB -2.134 30.381 32.500 0.024 0.000 1.230 463 K HN 0.573 nan 8.250 nan 0.000 0.488 464 N N 0.708 119.416 118.700 0.013 0.000 2.530 464 N HA 0.246 4.986 4.740 0.001 0.000 0.277 464 N C -2.719 172.803 175.510 0.021 0.000 1.168 464 N CA -1.448 51.609 53.050 0.013 0.000 0.979 464 N CB 0.740 39.230 38.487 0.005 0.000 1.141 464 N HN -0.245 nan 8.380 nan 0.000 0.459 465 P HA 0.079 nan 4.420 nan 0.000 0.268 465 P C -0.702 176.625 177.300 0.046 0.000 1.204 465 P CA -0.196 62.931 63.100 0.045 0.000 0.768 465 P CB 0.704 32.432 31.700 0.047 0.000 0.842 466 V N 4.778 124.731 119.914 0.065 0.000 2.487 466 V HA 0.338 4.459 4.120 0.001 0.000 0.298 466 V C 0.577 176.723 176.094 0.087 0.000 1.028 466 V CA -0.787 61.537 62.300 0.040 0.000 0.860 466 V CB 1.677 33.487 31.823 -0.022 0.000 0.991 466 V HN 0.456 nan 8.190 nan 0.000 0.427 467 R N 2.466 123.024 120.500 0.097 0.000 2.543 467 R HA 0.554 4.895 4.340 0.001 0.000 0.277 467 R C -0.924 175.414 176.300 0.064 0.000 1.074 467 R CA -0.208 56.008 56.100 0.194 0.000 1.076 467 R CB 1.136 31.570 30.300 0.224 0.000 0.993 467 R HN 0.484 nan 8.270 nan 0.000 0.459 468 V N 4.991 124.943 119.914 0.064 0.000 2.577 468 V HA 0.362 4.482 4.120 0.001 0.000 0.303 468 V C -0.694 175.388 176.094 -0.021 0.000 1.042 468 V CA -0.711 61.510 62.300 -0.133 0.000 0.872 468 V CB 1.857 33.415 31.823 -0.442 0.000 0.998 468 V HN 0.509 nan 8.190 nan 0.000 0.423 469 I N 5.393 125.938 120.570 -0.041 0.000 2.433 469 I HA 0.579 4.749 4.170 0.001 0.000 0.292 469 I C 0.184 176.341 176.117 0.066 0.000 1.001 469 I CA -0.304 61.032 61.300 0.059 0.000 1.119 469 I CB 1.808 39.812 38.000 0.008 0.000 1.289 469 I HN 0.459 nan 8.210 nan 0.000 0.438 470 R N 3.618 124.194 120.500 0.127 0.000 2.532 470 R HA 0.699 5.040 4.340 0.001 0.000 0.295 470 R C 0.127 176.532 176.300 0.175 0.000 0.968 470 R CA -0.930 55.242 56.100 0.121 0.000 0.916 470 R CB 1.555 31.897 30.300 0.070 0.000 1.124 470 R HN 0.802 nan 8.270 nan 0.000 0.463 471 G N 2.399 111.278 108.800 0.132 0.000 2.572 471 G HA2 0.499 4.459 3.960 0.001 0.000 0.261 471 G HA3 0.499 4.459 3.960 0.001 0.000 0.261 471 G C 0.016 174.872 174.900 -0.072 0.000 1.197 471 G CA -0.548 44.517 45.100 -0.058 0.000 0.870 471 G HN 0.656 nan 8.290 nan 0.000 0.548 472 I N -4.030 116.448 120.570 -0.152 0.000 3.006 472 I HA 0.840 5.010 4.170 0.001 0.000 0.306 472 I C 0.238 176.295 176.117 -0.099 0.000 1.250 472 I CA -1.430 59.817 61.300 -0.089 0.000 0.996 472 I CB 1.288 39.250 38.000 -0.063 0.000 1.261 472 I HN 0.763 nan 8.210 nan 0.000 0.442 485 N N 0.629 119.218 118.700 -0.185 0.000 2.159 485 N HA 0.148 4.888 4.740 0.001 0.000 0.217 485 N C -1.031 174.114 175.510 -0.608 0.000 1.223 485 N CA -0.011 52.789 53.050 -0.417 0.000 0.896 485 N CB 0.545 38.668 38.487 -0.607 0.000 1.064 485 N HN 0.359 nan 8.380 nan 0.000 0.518 486 Y N 0.004 120.354 120.300 0.084 0.000 2.457 486 Y HA 0.540 5.090 4.550 0.000 0.000 0.343 486 Y C -0.635 175.397 175.900 0.220 0.000 0.994 486 Y CA -1.324 56.867 58.100 0.151 0.000 1.031 486 Y CB 1.507 40.080 38.460 0.187 0.000 1.246 486 Y HN -0.337 nan 8.280 nan 0.000 0.449 487 V N 1.923 122.034 119.914 0.329 0.000 2.604 487 V HA 0.302 4.423 4.120 0.001 0.000 0.305 487 V C -1.033 175.267 176.094 0.343 0.000 1.043 487 V CA -1.285 61.182 62.300 0.278 0.000 0.888 487 V CB 1.632 33.535 31.823 0.135 0.000 0.995 487 V HN 0.646 nan 8.190 nan 0.000 0.429 488 Y N 2.775 123.243 120.300 0.280 0.000 2.436 488 Y HA 0.341 4.892 4.550 0.001 0.000 0.336 488 Y C 0.764 176.751 175.900 0.145 0.000 1.049 488 Y CA -0.505 57.722 58.100 0.211 0.000 1.294 488 Y CB 1.072 39.685 38.460 0.256 0.000 1.179 488 Y HN 0.826 nan 8.280 nan 0.000 0.520 489 D N 3.896 124.093 120.400 -0.339 0.000 2.402 489 D HA 0.290 4.930 4.640 0.001 0.000 0.216 489 D C 0.814 176.892 176.300 -0.369 0.000 1.128 489 D CA 1.058 54.911 54.000 -0.243 0.000 0.833 489 D CB -0.157 40.639 40.800 -0.007 0.000 0.971 489 D HN 1.000 nan 8.370 nan 0.000 0.503 490 G N -0.007 108.146 108.800 -1.079 0.000 2.568 490 G HA2 -0.190 3.771 3.960 0.001 0.000 0.222 490 G HA3 -0.190 3.771 3.960 0.001 0.000 0.222 490 G C -0.754 174.089 174.900 -0.095 0.000 1.321 490 G CA -0.273 44.463 45.100 -0.607 0.000 0.893 490 G HN 0.230 nan 8.290 nan 0.000 0.569 491 L N -0.130 121.108 121.223 0.025 0.000 2.325 491 L HA 0.776 5.117 4.340 0.001 0.000 0.278 491 L C -0.287 176.636 176.870 0.089 0.000 1.023 491 L CA -0.858 54.061 54.840 0.132 0.000 0.811 491 L CB 1.684 43.797 42.059 0.090 0.000 1.249 491 L HN 0.622 nan 8.230 nan 0.000 0.431 492 Y N 1.874 122.161 120.300 -0.022 0.000 2.605 492 Y HA 0.661 5.211 4.550 0.000 0.000 0.343 492 Y C -0.403 175.491 175.900 -0.011 0.000 1.036 492 Y CA -0.965 57.124 58.100 -0.019 0.000 1.065 492 Y CB 2.329 40.769 38.460 -0.033 0.000 1.288 492 Y HN 0.283 nan 8.280 nan 0.000 0.481 493 L N 1.797 123.113 121.223 0.156 0.000 2.362 493 L HA 0.550 4.890 4.340 0.001 0.000 0.271 493 L C -1.084 175.855 176.870 0.116 0.000 1.002 493 L CA -1.333 53.567 54.840 0.100 0.000 0.818 493 L CB 1.981 44.078 42.059 0.064 0.000 1.298 493 L HN 0.279 nan 8.230 nan 0.000 0.420 494 V N 2.297 122.263 119.914 0.086 0.000 2.387 494 V HA 0.074 4.194 4.120 0.001 0.000 0.260 494 V C 0.975 177.152 176.094 0.139 0.000 1.054 494 V CA -0.044 62.323 62.300 0.111 0.000 0.967 494 V CB 0.480 32.345 31.823 0.071 0.000 1.036 494 V HN 0.822 nan 8.190 nan 0.000 0.481 495 E N 3.766 124.066 120.200 0.167 0.000 2.112 495 E HA 0.003 4.354 4.350 0.001 0.000 0.190 495 E C 0.600 177.316 176.600 0.193 0.000 0.979 495 E CA 0.844 57.339 56.400 0.158 0.000 0.814 495 E CB 0.526 30.317 29.700 0.151 0.000 0.762 495 E HN 0.966 nan 8.360 nan 0.000 0.460 496 E N -1.251 119.105 120.200 0.260 0.000 2.427 496 E HA 0.305 4.656 4.350 0.001 0.000 0.279 496 E C -1.370 175.461 176.600 0.384 0.000 1.120 496 E CA -0.976 55.609 56.400 0.307 0.000 0.869 496 E CB 0.759 30.616 29.700 0.262 0.000 1.393 496 E HN 0.058 nan 8.360 nan 0.000 0.443 497 Y N -1.176 119.216 120.300 0.153 0.000 2.625 497 Y HA 0.863 5.413 4.550 0.001 0.000 0.338 497 Y C -1.764 174.210 175.900 0.123 0.000 1.123 497 Y CA -1.066 56.971 58.100 -0.105 0.000 1.046 497 Y CB 1.474 39.706 38.460 -0.382 0.000 1.299 497 Y HN 0.963 nan 8.280 nan 0.000 0.464 498 W N 0.809 121.917 121.300 -0.321 0.000 2.937 498 W HA 0.674 5.334 4.660 0.001 0.000 0.360 498 W C -2.249 174.238 176.519 -0.055 0.000 1.215 498 W CA -1.091 56.059 57.345 -0.325 0.000 1.183 498 W CB 0.802 30.144 29.460 -0.196 0.000 1.458 498 W HN 0.853 nan 8.180 nan 0.000 0.574 499 E N 0.768 121.095 120.200 0.212 0.000 2.244 499 E HA 0.696 5.047 4.350 0.001 0.000 0.266 499 E C -0.958 175.748 176.600 0.176 0.000 0.914 499 E CA -0.901 55.554 56.400 0.092 0.000 0.794 499 E CB 3.093 32.822 29.700 0.048 0.000 1.210 499 E HN 0.558 nan 8.360 nan 0.000 0.414 500 E N 0.461 120.691 120.200 0.049 0.000 2.378 500 E HA 0.447 4.797 4.350 0.001 0.000 0.265 500 E C -1.142 175.466 176.600 0.013 0.000 0.932 500 E CA -1.156 55.299 56.400 0.091 0.000 0.795 500 E CB 2.516 32.289 29.700 0.122 0.000 1.296 500 E HN 0.463 nan 8.360 nan 0.000 0.438 501 T N 0.806 115.368 114.554 0.013 0.000 2.906 501 T HA 0.370 4.721 4.350 0.001 0.000 0.302 501 T C 0.069 174.719 174.700 -0.083 0.000 1.002 501 T CA -0.729 61.357 62.100 -0.023 0.000 0.988 501 T CB 1.259 70.108 68.868 -0.032 0.000 0.972 501 T HN 0.604 nan 8.240 nan 0.000 0.447 502 G N 1.441 110.161 108.800 -0.133 0.000 2.647 502 G HA2 0.276 4.236 3.960 0.001 0.000 0.271 502 G HA3 0.276 4.236 3.960 0.001 0.000 0.271 502 G C 1.379 175.848 174.900 -0.718 0.000 1.300 502 G CA 0.080 44.877 45.100 -0.505 0.000 0.997 502 G HN 0.726 nan 8.290 nan 0.000 0.533 503 S N -0.959 114.303 115.700 -0.730 0.000 2.387 503 S HA -0.161 4.309 4.470 0.001 0.000 0.226 503 S C 1.962 176.364 174.600 -0.330 0.000 1.026 503 S CA 1.605 59.579 58.200 -0.377 0.000 0.972 503 S CB -0.726 62.363 63.200 -0.186 0.000 0.814 503 S HN 0.781 nan 8.310 nan 0.000 0.477 504 H N 1.138 120.199 119.070 -0.015 0.000 2.492 504 H HA 0.063 4.619 4.556 0.001 0.000 0.296 504 H C 1.896 177.214 175.328 -0.017 0.000 1.095 504 H CA 0.952 56.990 56.048 -0.017 0.000 1.281 504 H CB -1.012 28.737 29.762 -0.021 0.000 1.374 504 H HN 0.702 nan 8.280 nan 0.000 0.545 505 G N 0.051 108.811 108.800 -0.066 0.000 2.179 505 G HA2 -0.237 3.723 3.960 0.001 0.000 0.220 505 G HA3 -0.237 3.723 3.960 0.001 0.000 0.220 505 G C 0.455 175.399 174.900 0.074 0.000 0.990 505 G CA 0.474 45.572 45.100 -0.004 0.000 0.646 505 G HN 0.874 nan 8.290 nan 0.000 0.517 506 K N -0.089 120.470 120.400 0.266 0.000 2.087 506 K HA 0.885 5.206 4.320 0.001 0.000 0.255 506 K C 0.055 176.709 176.600 0.091 0.000 0.988 506 K CA -0.307 56.080 56.287 0.168 0.000 0.915 506 K CB 1.127 33.698 32.500 0.118 0.000 1.043 506 K HN 0.930 nan 8.250 nan 0.000 0.457 507 L N 1.422 122.627 121.223 -0.031 0.000 2.349 507 L HA 0.510 4.850 4.340 0.001 0.000 0.275 507 L C -0.665 176.058 176.870 -0.246 0.000 1.115 507 L CA -0.129 54.623 54.840 -0.148 0.000 0.820 507 L CB 1.575 43.501 42.059 -0.223 0.000 1.135 507 L HN 0.448 nan 8.230 nan 0.000 0.445 508 V N 4.792 124.546 119.914 -0.268 0.000 2.638 508 V HA 0.429 4.549 4.120 0.001 0.000 0.306 508 V C -0.513 175.362 176.094 -0.365 0.000 1.052 508 V CA -0.712 61.431 62.300 -0.262 0.000 0.885 508 V CB 1.603 33.394 31.823 -0.053 0.000 0.999 508 V HN 0.418 nan 8.190 nan 0.000 0.424 509 F N 3.243 123.143 119.950 -0.084 0.000 2.375 509 F HA 0.655 5.183 4.527 0.001 0.000 0.333 509 F C 0.582 176.098 175.800 -0.473 0.000 1.104 509 F CA -0.561 57.268 58.000 -0.285 0.000 1.149 509 F CB 1.017 39.866 39.000 -0.252 0.000 1.190 509 F HN 0.181 nan 8.300 nan 0.000 0.533 510 K N 2.967 122.941 120.400 -0.710 0.000 2.443 510 K HA 0.463 4.783 4.320 0.001 0.000 0.252 510 K C -1.606 174.320 176.600 -1.125 0.000 0.933 510 K CA -0.579 55.171 56.287 -0.894 0.000 0.792 510 K CB 2.181 33.860 32.500 -1.369 0.000 1.185 510 K HN 0.402 nan 8.250 nan 0.000 0.425 511 F N 1.299 121.086 119.950 -0.272 0.000 2.467 511 F HA 0.378 4.905 4.527 0.001 0.000 0.336 511 F C 0.680 176.469 175.800 -0.018 0.000 1.123 511 F CA -0.862 57.081 58.000 -0.094 0.000 0.964 511 F CB 1.849 40.858 39.000 0.016 0.000 1.136 511 F HN 0.173 nan 8.300 nan 0.000 0.447 512 K N 4.398 124.935 120.400 0.229 0.000 2.262 512 K HA 0.596 4.917 4.320 0.001 0.000 0.282 512 K C -1.533 175.216 176.600 0.248 0.000 1.066 512 K CA -0.416 56.040 56.287 0.281 0.000 0.901 512 K CB 0.492 33.228 32.500 0.394 0.000 1.089 512 K HN 0.596 nan 8.250 nan 0.000 0.476 513 L N 3.814 125.170 121.223 0.221 0.000 2.334 513 L HA 0.532 4.873 4.340 0.001 0.000 0.276 513 L C -0.143 176.909 176.870 0.305 0.000 1.014 513 L CA -0.487 54.488 54.840 0.225 0.000 0.815 513 L CB 1.769 43.913 42.059 0.143 0.000 1.268 513 L HN 0.558 nan 8.230 nan 0.000 0.428 514 R N 1.850 122.509 120.500 0.266 0.000 2.599 514 R HA 0.487 4.827 4.340 0.001 0.000 0.295 514 R C -0.554 175.708 176.300 -0.063 0.000 0.963 514 R CA -0.887 55.304 56.100 0.151 0.000 0.883 514 R CB 1.347 31.693 30.300 0.077 0.000 1.171 514 R HN 0.594 nan 8.270 nan 0.000 0.450 515 R N 4.316 124.551 120.500 -0.441 0.000 2.449 515 R HA 0.115 4.455 4.340 0.001 0.000 0.296 515 R C -0.200 175.865 176.300 -0.391 0.000 1.047 515 R CA -0.119 55.417 56.100 -0.939 0.000 1.018 515 R CB 0.337 30.067 30.300 -0.950 0.000 0.962 515 R HN 0.545 nan 8.270 nan 0.000 0.428 516 I N 8.007 128.393 120.570 -0.307 0.000 2.668 516 I HA 0.022 4.192 4.170 0.001 0.000 0.285 516 I C -1.716 174.318 176.117 -0.137 0.000 1.168 516 I CA -1.527 59.683 61.300 -0.149 0.000 1.424 516 I CB 0.629 38.577 38.000 -0.087 0.000 1.377 516 I HN 0.465 nan 8.210 nan 0.000 0.560 517 P HA 0.056 nan 4.420 nan 0.000 0.269 517 P C 0.796 178.063 177.300 -0.055 0.000 1.217 517 P CA 0.423 63.481 63.100 -0.069 0.000 0.783 517 P CB 0.583 32.256 31.700 -0.045 0.000 0.898 518 G N -0.273 108.500 108.800 -0.046 0.000 2.194 518 G HA2 -0.200 3.760 3.960 0.001 0.000 0.236 518 G HA3 -0.200 3.760 3.960 0.001 0.000 0.236 518 G C -0.036 174.846 174.900 -0.030 0.000 0.987 518 G CA -0.294 44.788 45.100 -0.031 0.000 0.635 518 G HN 0.596 nan 8.290 nan 0.000 0.520 519 Q N 0.742 120.515 119.800 -0.046 0.000 2.221 519 Q HA 0.546 4.886 4.340 0.001 0.000 0.242 519 Q C -2.166 173.813 176.000 -0.034 0.000 0.940 519 Q CA -1.838 53.941 55.803 -0.039 0.000 0.896 519 Q CB 0.574 29.275 28.738 -0.063 0.000 1.226 519 Q HN 0.186 nan 8.270 nan 0.000 0.463 520 P HA -0.024 nan 4.420 nan 0.000 0.269 520 P C -0.538 176.748 177.300 -0.024 0.000 1.205 520 P CA 0.309 63.401 63.100 -0.014 0.000 0.780 520 P CB 0.255 31.955 31.700 0.000 0.000 0.858 521 E N 1.309 121.500 120.200 -0.016 0.000 2.280 521 E HA 0.382 4.733 4.350 0.001 0.000 0.261 521 E C -0.554 176.041 176.600 -0.008 0.000 1.088 521 E CA -0.703 55.688 56.400 -0.015 0.000 0.915 521 E CB 0.293 29.987 29.700 -0.010 0.000 1.141 521 E HN 0.382 nan 8.360 nan 0.000 0.433 522 L N 2.047 123.268 121.223 -0.003 0.000 2.349 522 L HA 0.373 4.714 4.340 0.001 0.000 0.275 522 L C -1.748 175.124 176.870 0.003 0.000 1.115 522 L CA -1.463 53.378 54.840 0.003 0.000 0.820 522 L CB 0.525 42.590 42.059 0.010 0.000 1.135 522 L HN 0.575 nan 8.230 nan 0.000 0.445 523 P HA 0.206 nan 4.420 nan 0.000 0.271 523 P C -0.178 177.122 177.300 -0.000 0.000 1.238 523 P CA 0.763 63.863 63.100 -0.001 0.000 0.794 523 P CB 0.067 31.765 31.700 -0.004 0.000 0.959 524 W N 0.000 121.299 121.300 -0.002 0.000 2.388 524 W HA 0.000 4.660 4.660 0.001 0.000 0.303 524 W CA 0.000 57.344 57.345 -0.002 0.000 1.226 524 W CB 0.000 29.458 29.460 -0.004 0.000 1.126 524 W HN 0.000 nan 8.180 nan 0.000 0.535