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 3c65_1_A DATA FIRST_RESID -4 DATA SEQUENCE GSHXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXLGERLGI PAPRRIEAFD NSNIYGADPV DATA SEQUENCE SALVVFLDGK PAKKEYRKYK VKTVAGPNDY ETXREVVRRR YTRVLKEGLP DATA SEQUENCE LPDLIIIDGG KGHLSAVRDV LENELGLDVP LAGLXXXXXX XXSELLAGDP DATA SEQUENCE PDVVPLDRQS QEFYLLQRIQ DEVHRFAV 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -4 G C 0.000 174.921 174.900 0.034 0.000 0.946 -4 G CA 0.000 45.153 45.100 0.088 0.000 0.502 -3 S N 0.606 116.281 115.700 -0.041 0.000 2.399 -3 S HA 0.018 4.488 4.470 -0.000 0.000 0.231 -3 S C 1.289 175.827 174.600 -0.103 0.000 1.022 -3 S CA 0.538 58.678 58.200 -0.101 0.000 0.983 -3 S CB -0.481 62.617 63.200 -0.169 0.000 0.803 -3 S HN 0.442 nan 8.310 nan 0.000 0.480 370 G N -0.062 108.754 108.800 0.027 0.000 2.418 370 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 370 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 370 G C 1.175 176.096 174.900 0.035 0.000 1.158 370 G CA 1.027 46.144 45.100 0.029 0.000 0.771 370 G HN 0.508 nan 8.290 nan 0.000 0.545 371 E N -0.049 120.179 120.200 0.047 0.000 2.077 371 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 371 E C 2.660 179.277 176.600 0.029 0.000 0.989 371 E CA 0.505 56.929 56.400 0.040 0.000 0.800 371 E CB 0.009 29.737 29.700 0.046 0.000 0.746 371 E HN 0.120 nan 8.360 nan 0.000 0.452 372 R N 0.105 120.622 120.500 0.028 0.000 2.092 372 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 372 R C 2.294 178.605 176.300 0.018 0.000 1.119 372 R CA 0.794 56.907 56.100 0.022 0.000 0.970 372 R CB -0.369 29.945 30.300 0.023 0.000 0.864 372 R HN 0.339 nan 8.270 nan 0.000 0.440 373 L N -0.685 120.549 121.223 0.018 0.000 2.509 373 L HA 0.164 4.504 4.340 -0.000 0.000 0.222 373 L C 0.939 177.817 176.870 0.014 0.000 1.123 373 L CA 0.512 55.361 54.840 0.015 0.000 0.856 373 L CB -0.058 42.008 42.059 0.012 0.000 0.985 373 L HN 0.337 nan 8.230 nan 0.000 0.456 374 G N 1.898 110.708 108.800 0.016 0.000 2.182 374 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 374 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 374 G C 0.050 174.959 174.900 0.015 0.000 1.042 374 G CA 0.543 45.652 45.100 0.015 0.000 0.775 374 G HN 0.471 nan 8.290 nan 0.000 0.501 375 I N -3.240 117.341 120.570 0.018 0.000 2.934 375 I HA 0.825 4.994 4.170 -0.000 0.000 0.306 375 I C -2.313 173.819 176.117 0.025 0.000 1.110 375 I CA -3.205 58.105 61.300 0.017 0.000 1.019 375 I CB 2.336 40.343 38.000 0.012 0.000 1.227 375 I HN -0.068 nan 8.210 nan 0.000 0.434 376 P HA 0.100 nan 4.420 nan 0.000 0.271 376 P C -0.170 177.153 177.300 0.039 0.000 1.218 376 P CA -0.064 63.059 63.100 0.039 0.000 0.780 376 P CB 0.810 32.529 31.700 0.033 0.000 0.901 377 A N 5.331 128.189 122.820 0.064 0.000 2.572 377 A HA 0.083 4.403 4.320 -0.000 0.000 0.256 377 A C -1.590 175.986 177.584 -0.013 0.000 1.041 377 A CA -0.590 51.460 52.037 0.023 0.000 0.790 377 A CB -1.404 17.621 19.000 0.042 0.000 0.947 377 A HN 0.412 nan 8.150 nan 0.000 0.518 378 P HA 0.147 nan 4.420 nan 0.000 0.275 378 P C 0.331 177.620 177.300 -0.019 0.000 1.276 378 P CA -0.183 62.910 63.100 -0.013 0.000 0.782 378 P CB 0.789 32.484 31.700 -0.007 0.000 0.851 379 R N 2.410 122.906 120.500 -0.006 0.000 2.148 379 R HA -0.008 4.332 4.340 -0.000 0.000 0.223 379 R C 1.247 177.560 176.300 0.022 0.000 1.088 379 R CA 0.785 56.884 56.100 -0.001 0.000 0.985 379 R CB 0.126 30.430 30.300 0.008 0.000 0.880 379 R HN 0.441 nan 8.270 nan 0.000 0.451 380 R N 1.126 121.644 120.500 0.030 0.000 2.451 380 R HA 0.362 4.702 4.340 -0.000 0.000 0.307 380 R C -1.345 174.987 176.300 0.053 0.000 0.965 380 R CA -0.315 55.816 56.100 0.051 0.000 0.865 380 R CB 0.897 31.227 30.300 0.051 0.000 1.174 380 R HN -0.052 nan 8.270 nan 0.000 0.455 381 I N 3.641 124.256 120.570 0.074 0.000 2.406 381 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 381 I C -0.317 175.825 176.117 0.042 0.000 0.999 381 I CA -0.656 60.670 61.300 0.043 0.000 1.124 381 I CB 2.089 40.093 38.000 0.007 0.000 1.289 381 I HN 0.510 nan 8.210 nan 0.000 0.441 382 E N 5.547 125.760 120.200 0.022 0.000 2.199 382 E HA 0.688 5.038 4.350 -0.000 0.000 0.265 382 E C -1.031 175.503 176.600 -0.110 0.000 0.882 382 E CA -0.818 55.555 56.400 -0.045 0.000 0.759 382 E CB 2.536 32.252 29.700 0.027 0.000 1.148 382 E HN 0.649 nan 8.360 nan 0.000 0.412 383 A N 3.543 126.225 122.820 -0.229 0.000 2.331 383 A HA 0.667 4.987 4.320 -0.000 0.000 0.320 383 A C -1.217 176.208 177.584 -0.265 0.000 1.138 383 A CA -0.577 51.359 52.037 -0.168 0.000 0.790 383 A CB 0.411 19.315 19.000 -0.159 0.000 1.206 383 A HN 0.505 nan 8.150 nan 0.000 0.470 384 F N 1.531 121.491 119.950 0.017 0.000 2.436 384 F HA 0.400 4.927 4.527 -0.000 0.000 0.340 384 F C 0.417 176.219 175.800 0.003 0.000 1.113 384 F CA -0.165 57.854 58.000 0.030 0.000 1.022 384 F CB 1.877 40.899 39.000 0.037 0.000 1.128 384 F HN 0.582 nan 8.300 nan 0.000 0.466 385 D N 2.629 123.135 120.400 0.177 0.000 2.481 385 D HA 0.201 4.841 4.640 -0.000 0.000 0.246 385 D C -0.678 175.664 176.300 0.070 0.000 1.109 385 D CA -0.340 53.714 54.000 0.088 0.000 0.845 385 D CB 1.062 41.895 40.800 0.055 0.000 1.160 385 D HN 0.479 nan 8.370 nan 0.000 0.534 386 N N 1.398 120.107 118.700 0.016 0.000 2.321 386 N HA 0.084 4.824 4.740 -0.000 0.000 0.242 386 N C 0.990 176.458 175.510 -0.070 0.000 1.141 386 N CA -0.164 52.858 53.050 -0.046 0.000 0.864 386 N CB 0.779 39.208 38.487 -0.097 0.000 1.100 386 N HN 0.179 nan 8.380 nan 0.000 0.510 387 S N 0.102 115.794 115.700 -0.013 0.000 2.419 387 S HA -0.055 4.415 4.470 -0.000 0.000 0.233 387 S C 0.977 175.593 174.600 0.026 0.000 1.016 387 S CA 0.913 59.130 58.200 0.027 0.000 0.974 387 S CB -0.143 63.079 63.200 0.038 0.000 0.786 387 S HN 0.518 nan 8.310 nan 0.000 0.492 388 N N 1.060 119.740 118.700 -0.035 0.000 2.321 388 N HA 0.261 5.001 4.740 -0.000 0.000 0.242 388 N C 0.959 176.395 175.510 -0.123 0.000 1.141 388 N CA -0.055 52.969 53.050 -0.044 0.000 0.864 388 N CB 0.219 38.679 38.487 -0.045 0.000 1.100 388 N HN 0.497 nan 8.380 nan 0.000 0.510 389 I N -2.830 117.559 120.570 -0.301 0.000 3.564 389 I HA 0.019 4.189 4.170 -0.000 0.000 0.294 389 I C 0.334 176.165 176.117 -0.477 0.000 1.289 389 I CA 0.631 61.681 61.300 -0.417 0.000 1.325 389 I CB -0.209 37.467 38.000 -0.541 0.000 1.039 389 I HN 0.021 nan 8.210 nan 0.000 0.474 390 Y N 2.001 122.293 120.300 -0.013 0.000 2.442 390 Y HA 0.484 5.035 4.550 0.002 0.000 0.250 390 Y C 1.991 177.885 175.900 -0.010 0.000 1.113 390 Y CA -0.330 57.763 58.100 -0.012 0.000 1.273 390 Y CB -0.475 37.977 38.460 -0.013 0.000 1.138 390 Y HN 0.123 nan 8.280 nan 0.000 0.522 391 G N 0.090 108.944 108.800 0.090 0.000 2.631 391 G HA2 0.272 4.232 3.960 -0.000 0.000 0.271 391 G HA3 0.272 4.232 3.960 -0.000 0.000 0.271 391 G C 1.251 176.169 174.900 0.030 0.000 1.302 391 G CA 0.109 45.241 45.100 0.053 0.000 1.002 391 G HN 0.318 nan 8.290 nan 0.000 0.519 392 A N -1.063 121.768 122.820 0.018 0.000 2.019 392 A HA 0.047 4.367 4.320 -0.000 0.000 0.219 392 A C 1.221 178.805 177.584 -0.000 0.000 1.164 392 A CA 1.897 53.940 52.037 0.010 0.000 0.644 392 A CB -0.133 18.870 19.000 0.005 0.000 0.805 392 A HN 0.533 nan 8.150 nan 0.000 0.449 393 D N -0.759 119.635 120.400 -0.009 0.000 2.412 393 D HA 0.398 5.037 4.640 -0.000 0.000 0.276 393 D C -2.974 173.309 176.300 -0.029 0.000 1.196 393 D CA -2.108 51.881 54.000 -0.019 0.000 0.905 393 D CB 0.621 41.406 40.800 -0.026 0.000 1.081 393 D HN 0.001 nan 8.370 nan 0.000 0.502 394 P HA 0.023 nan 4.420 nan 0.000 0.260 394 P C -0.943 176.327 177.300 -0.049 0.000 1.185 394 P CA 0.008 63.073 63.100 -0.057 0.000 0.763 394 P CB 0.856 32.521 31.700 -0.059 0.000 0.776 395 V N 2.593 122.472 119.914 -0.059 0.000 2.932 395 V HA 0.451 4.571 4.120 -0.000 0.000 0.307 395 V C -0.315 175.772 176.094 -0.011 0.000 1.147 395 V CA -0.587 61.697 62.300 -0.027 0.000 0.951 395 V CB 2.465 34.258 31.823 -0.049 0.000 1.031 395 V HN 0.414 nan 8.190 nan 0.000 0.426 396 S N 2.404 118.147 115.700 0.072 0.000 2.449 396 S HA 0.833 5.303 4.470 -0.000 0.000 0.310 396 S C -0.234 174.493 174.600 0.212 0.000 1.096 396 S CA -0.029 58.253 58.200 0.138 0.000 1.095 396 S CB 1.223 64.539 63.200 0.193 0.000 1.007 396 S HN 1.252 nan 8.310 nan 0.000 0.474 397 A N 4.192 127.119 122.820 0.178 0.000 2.305 397 A HA 0.765 5.085 4.320 -0.000 0.000 0.322 397 A C -0.865 176.840 177.584 0.202 0.000 1.187 397 A CA -0.661 51.505 52.037 0.213 0.000 0.825 397 A CB 0.730 19.819 19.000 0.148 0.000 1.164 397 A HN 0.906 nan 8.150 nan 0.000 0.498 398 L N 3.876 125.193 121.223 0.156 0.000 2.356 398 L HA 0.738 5.078 4.340 -0.000 0.000 0.277 398 L C -0.554 176.112 176.870 -0.340 0.000 0.996 398 L CA -0.465 54.275 54.840 -0.168 0.000 0.822 398 L CB 1.955 43.936 42.059 -0.131 0.000 1.256 398 L HN 0.730 nan 8.230 nan 0.000 0.413 399 V N 2.922 122.560 119.914 -0.461 0.000 2.715 399 V HA 0.837 4.957 4.120 -0.000 0.000 0.310 399 V C -0.761 175.177 176.094 -0.260 0.000 1.054 399 V CA -0.702 61.151 62.300 -0.744 0.000 0.928 399 V CB 1.778 33.113 31.823 -0.813 0.000 1.007 399 V HN 0.503 nan 8.190 nan 0.000 0.437 400 V N 3.673 123.611 119.914 0.039 0.000 2.588 400 V HA 0.605 4.725 4.120 -0.000 0.000 0.304 400 V C -1.085 175.244 176.094 0.393 0.000 1.042 400 V CA -0.219 62.197 62.300 0.195 0.000 0.877 400 V CB 1.653 33.557 31.823 0.136 0.000 0.996 400 V HN 0.786 nan 8.190 nan 0.000 0.425 401 F N 4.555 124.512 119.950 0.013 0.000 2.493 401 F HA 0.667 5.194 4.527 0.000 0.000 0.329 401 F C -0.195 175.604 175.800 -0.001 0.000 1.126 401 F CA -0.842 57.166 58.000 0.014 0.000 0.937 401 F CB 1.784 40.780 39.000 -0.008 0.000 1.146 401 F HN 0.188 nan 8.300 nan 0.000 0.442 402 L N 4.086 125.346 121.223 0.062 0.000 2.313 402 L HA 0.381 4.721 4.340 -0.000 0.000 0.283 402 L C -0.364 176.513 176.870 0.012 0.000 1.013 402 L CA -0.843 54.015 54.840 0.030 0.000 0.816 402 L CB 1.416 43.470 42.059 -0.009 0.000 1.236 402 L HN 0.567 nan 8.230 nan 0.000 0.419 403 D N 3.317 123.727 120.400 0.016 0.000 2.708 403 D HA -0.201 4.439 4.640 -0.000 0.000 0.236 403 D C 1.158 177.465 176.300 0.012 0.000 1.146 403 D CA 1.327 55.324 54.000 -0.005 0.000 0.662 403 D CB -0.682 40.114 40.800 -0.007 0.000 1.059 403 D HN 1.137 nan 8.370 nan 0.000 0.428 404 G N -0.949 107.893 108.800 0.070 0.000 2.168 404 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.263 404 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.263 404 G C 0.263 175.276 174.900 0.189 0.000 0.977 404 G CA 0.893 46.087 45.100 0.156 0.000 0.659 404 G HN 0.378 nan 8.290 nan 0.000 0.533 405 K N 0.144 120.541 120.400 -0.006 0.000 2.318 405 K HA 0.536 4.855 4.320 -0.000 0.000 0.249 405 K C -2.792 173.391 176.600 -0.695 0.000 0.942 405 K CA -2.339 53.787 56.287 -0.268 0.000 0.808 405 K CB 1.958 34.360 32.500 -0.163 0.000 1.189 405 K HN -0.083 nan 8.250 nan 0.000 0.428 406 P HA 0.019 nan 4.420 nan 0.000 0.265 406 P C -0.852 176.176 177.300 -0.454 0.000 1.193 406 P CA 0.078 62.592 63.100 -0.977 0.000 0.765 406 P CB 0.463 31.799 31.700 -0.607 0.000 0.823 407 A N 3.578 126.228 122.820 -0.284 0.000 3.165 407 A HA 0.170 4.490 4.320 -0.000 0.000 0.331 407 A C 1.174 178.499 177.584 -0.432 0.000 1.034 407 A CA -0.469 51.427 52.037 -0.235 0.000 0.906 407 A CB -0.405 18.539 19.000 -0.092 0.000 1.054 407 A HN 0.417 nan 8.150 nan 0.000 0.484 408 K N 1.051 121.011 120.400 -0.734 0.000 2.160 408 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 408 K C 1.822 177.949 176.600 -0.788 0.000 1.047 408 K CA 1.972 57.504 56.287 -1.259 0.000 0.930 408 K CB -0.068 31.950 32.500 -0.804 0.000 0.720 408 K HN 0.799 nan 8.250 nan 0.000 0.450 409 K N 0.901 121.051 120.400 -0.417 0.000 2.362 409 K HA -0.113 4.207 4.320 -0.000 0.000 0.200 409 K C 1.108 177.598 176.600 -0.183 0.000 1.046 409 K CA 1.314 57.453 56.287 -0.247 0.000 0.952 409 K CB 0.113 32.517 32.500 -0.161 0.000 0.753 409 K HN 0.181 nan 8.250 nan 0.000 0.466 410 E N 0.118 120.214 120.200 -0.173 0.000 2.474 410 E HA 0.032 4.382 4.350 -0.000 0.000 0.195 410 E C -0.492 176.121 176.600 0.022 0.000 1.039 410 E CA -0.337 56.033 56.400 -0.050 0.000 0.881 410 E CB 0.166 29.864 29.700 -0.005 0.000 0.970 410 E HN 0.201 nan 8.360 nan 0.000 0.486 411 Y N 1.546 121.670 120.300 -0.293 0.000 2.597 411 Y HA 0.101 4.651 4.550 0.000 0.000 0.336 411 Y C 0.957 176.671 175.900 -0.310 0.000 1.216 411 Y CA -0.098 57.704 58.100 -0.497 0.000 1.463 411 Y CB 0.255 38.065 38.460 -1.084 0.000 1.303 411 Y HN -0.170 nan 8.280 nan 0.000 0.576 412 R N 1.861 122.327 120.500 -0.057 0.000 2.651 412 R HA 0.289 4.629 4.340 -0.000 0.000 0.278 412 R C -0.861 175.427 176.300 -0.019 0.000 1.010 412 R CA -1.122 54.915 56.100 -0.105 0.000 0.896 412 R CB 2.575 32.580 30.300 -0.492 0.000 1.211 412 R HN 0.599 nan 8.270 nan 0.000 0.456 413 K N 2.550 122.900 120.400 -0.083 0.000 2.263 413 K HA 0.308 4.628 4.320 -0.000 0.000 0.272 413 K C -1.190 175.271 176.600 -0.231 0.000 1.033 413 K CA -0.346 55.882 56.287 -0.099 0.000 0.884 413 K CB 0.643 33.077 32.500 -0.110 0.000 1.107 413 K HN 0.442 nan 8.250 nan 0.000 0.460 414 Y N 3.576 123.914 120.300 0.063 0.000 2.417 414 Y HA 0.250 4.800 4.550 -0.000 0.000 0.336 414 Y C -0.107 175.799 175.900 0.010 0.000 0.961 414 Y CA -0.653 57.474 58.100 0.044 0.000 1.215 414 Y CB 1.259 39.761 38.460 0.070 0.000 1.120 414 Y HN 0.355 nan 8.280 nan 0.000 0.499 415 K N 3.372 123.846 120.400 0.124 0.000 2.322 415 K HA 0.427 4.747 4.320 -0.000 0.000 0.283 415 K C -0.174 176.462 176.600 0.060 0.000 1.042 415 K CA -0.459 55.862 56.287 0.058 0.000 0.958 415 K CB 0.831 33.347 32.500 0.026 0.000 0.984 415 K HN 0.488 nan 8.250 nan 0.000 0.473 416 V N -0.343 119.586 119.914 0.024 0.000 2.994 416 V HA 0.496 4.616 4.120 -0.000 0.000 0.318 416 V C -0.354 175.734 176.094 -0.009 0.000 1.085 416 V CA -1.297 61.005 62.300 0.003 0.000 0.998 416 V CB 1.546 33.355 31.823 -0.024 0.000 1.063 416 V HN 0.456 nan 8.190 nan 0.000 0.447 417 K N 1.203 121.597 120.400 -0.011 0.000 2.258 417 K HA 0.388 4.708 4.320 -0.000 0.000 0.264 417 K C 0.340 176.932 176.600 -0.013 0.000 1.007 417 K CA 0.143 56.426 56.287 -0.008 0.000 0.941 417 K CB 0.169 32.667 32.500 -0.004 0.000 0.966 417 K HN 0.938 nan 8.250 nan 0.000 0.480 418 T N 1.554 116.106 114.554 -0.004 0.000 2.849 418 T HA -0.003 4.347 4.350 -0.000 0.000 0.289 418 T C 0.036 174.740 174.700 0.006 0.000 1.010 418 T CA -0.294 61.808 62.100 0.003 0.000 1.161 418 T CB -0.032 68.844 68.868 0.014 0.000 0.989 418 T HN 0.177 nan 8.240 nan 0.000 0.523 419 V N 3.406 123.324 119.914 0.006 0.000 2.584 419 V HA 0.115 4.235 4.120 -0.000 0.000 0.303 419 V C 1.033 177.154 176.094 0.044 0.000 1.035 419 V CA -0.399 61.914 62.300 0.021 0.000 1.172 419 V CB -0.248 31.608 31.823 0.055 0.000 0.896 419 V HN 1.053 nan 8.190 nan 0.000 0.486 420 A N 5.909 128.750 122.820 0.036 0.000 2.545 420 A HA 0.564 4.884 4.320 -0.000 0.000 0.297 420 A C 1.299 178.913 177.584 0.050 0.000 1.340 420 A CA 0.505 52.565 52.037 0.037 0.000 1.016 420 A CB -0.986 18.032 19.000 0.030 0.000 1.122 420 A HN 1.914 nan 8.150 nan 0.000 0.537 421 G N 3.519 112.349 108.800 0.051 0.000 2.611 421 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.301 421 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.301 421 G C -0.834 174.107 174.900 0.069 0.000 1.233 421 G CA 0.297 45.428 45.100 0.051 0.000 0.993 421 G HN 0.830 nan 8.290 nan 0.000 0.553 422 P HA 0.163 nan 4.420 nan 0.000 0.262 422 P C 0.298 177.652 177.300 0.091 0.000 1.304 422 P CA 0.153 63.298 63.100 0.074 0.000 0.859 422 P CB 0.102 31.838 31.700 0.061 0.000 1.310 423 N N 2.446 121.202 118.700 0.093 0.000 2.968 423 N HA -0.015 4.724 4.740 -0.000 0.000 0.271 423 N C 0.577 176.114 175.510 0.044 0.000 1.174 423 N CA 0.106 53.223 53.050 0.112 0.000 1.096 423 N CB -0.088 38.466 38.487 0.113 0.000 1.403 423 N HN 0.119 nan 8.380 nan 0.000 0.522 424 D N 0.318 120.679 120.400 -0.065 0.000 2.340 424 D HA -0.117 4.523 4.640 -0.000 0.000 0.220 424 D C 0.856 177.076 176.300 -0.135 0.000 1.039 424 D CA 0.308 54.257 54.000 -0.085 0.000 0.866 424 D CB -0.193 40.599 40.800 -0.013 0.000 0.913 424 D HN 0.356 nan 8.370 nan 0.000 0.523 425 Y N 1.339 121.652 120.300 0.021 0.000 2.220 425 Y HA -0.026 4.523 4.550 -0.001 0.000 0.291 425 Y C 2.487 178.374 175.900 -0.022 0.000 1.129 425 Y CA 0.924 58.997 58.100 -0.046 0.000 1.161 425 Y CB -0.166 38.215 38.460 -0.132 0.000 0.997 425 Y HN -0.062 nan 8.280 nan 0.000 0.522 426 E N 0.017 120.291 120.200 0.123 0.000 2.208 426 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 426 E C 0.861 177.465 176.600 0.008 0.000 0.988 426 E CA 0.658 57.090 56.400 0.053 0.000 0.828 426 E CB -0.476 29.250 29.700 0.044 0.000 0.763 426 E HN 0.328 nan 8.360 nan 0.000 0.478 430 E N 1.426 121.579 120.200 -0.079 0.000 2.106 430 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 430 E C 1.585 178.096 176.600 -0.149 0.000 0.984 430 E CA 1.564 57.912 56.400 -0.087 0.000 0.806 430 E CB 0.102 29.765 29.700 -0.061 0.000 0.750 430 E HN 0.145 nan 8.360 nan 0.000 0.458 431 V N -0.414 119.378 119.914 -0.204 0.000 2.427 431 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 431 V C 2.333 178.170 176.094 -0.429 0.000 1.051 431 V CA 1.411 63.514 62.300 -0.328 0.000 1.048 431 V CB -0.342 31.295 31.823 -0.310 0.000 0.666 431 V HN 0.144 nan 8.190 nan 0.000 0.456 432 V N -0.124 119.559 119.914 -0.384 0.000 2.358 432 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 432 V C 2.597 178.643 176.094 -0.081 0.000 1.047 432 V CA 1.961 64.102 62.300 -0.264 0.000 1.035 432 V CB -0.742 30.985 31.823 -0.159 0.000 0.658 432 V HN 0.459 nan 8.190 nan 0.000 0.452 433 R N -0.235 120.217 120.500 -0.080 0.000 2.083 433 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 433 R C 2.537 178.797 176.300 -0.068 0.000 1.137 433 R CA 1.984 58.065 56.100 -0.032 0.000 0.951 433 R CB -0.472 29.806 30.300 -0.038 0.000 0.851 433 R HN 0.430 nan 8.270 nan 0.000 0.434 434 R N 0.986 121.401 120.500 -0.143 0.000 2.080 434 R HA -0.201 4.139 4.340 -0.000 0.000 0.236 434 R C 2.386 178.570 176.300 -0.195 0.000 1.137 434 R CA 1.988 57.992 56.100 -0.160 0.000 0.943 434 R CB -0.193 29.977 30.300 -0.216 0.000 0.846 434 R HN 0.116 nan 8.270 nan 0.000 0.431 435 R N -0.879 119.399 120.500 -0.369 0.000 2.062 435 R HA -0.148 4.192 4.340 -0.000 0.000 0.231 435 R C 1.949 178.059 176.300 -0.317 0.000 1.136 435 R CA 1.740 57.600 56.100 -0.400 0.000 0.948 435 R CB -0.339 29.581 30.300 -0.634 0.000 0.845 435 R HN 0.293 nan 8.270 nan 0.000 0.430 436 Y N 0.756 121.072 120.300 0.027 0.000 2.457 436 Y HA -0.075 4.475 4.550 -0.000 0.000 0.292 436 Y C 2.615 178.530 175.900 0.023 0.000 1.125 436 Y CA 1.435 59.558 58.100 0.038 0.000 1.254 436 Y CB -0.616 37.867 38.460 0.037 0.000 1.012 436 Y HN 0.293 nan 8.280 nan 0.000 0.555 437 T N -1.522 113.097 114.554 0.109 0.000 2.821 437 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 437 T C 1.963 176.701 174.700 0.062 0.000 1.046 437 T CA 1.357 63.501 62.100 0.074 0.000 1.139 437 T CB -0.231 68.659 68.868 0.037 0.000 0.871 437 T HN 0.162 nan 8.240 nan 0.000 0.454 438 R N 1.270 121.798 120.500 0.046 0.000 2.066 438 R HA 0.074 4.414 4.340 -0.000 0.000 0.232 438 R C 2.281 178.620 176.300 0.065 0.000 1.131 438 R CA 1.408 57.536 56.100 0.046 0.000 0.955 438 R CB -1.197 29.125 30.300 0.038 0.000 0.851 438 R HN 0.308 nan 8.270 nan 0.000 0.432 439 V N 0.994 120.962 119.914 0.090 0.000 2.332 439 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 439 V C 2.340 178.500 176.094 0.111 0.000 1.055 439 V CA 1.997 64.371 62.300 0.122 0.000 1.038 439 V CB -0.453 31.503 31.823 0.221 0.000 0.651 439 V HN 0.324 nan 8.190 nan 0.000 0.450 440 L N -0.408 120.884 121.223 0.115 0.000 2.093 440 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 440 L C 2.572 179.477 176.870 0.058 0.000 1.085 440 L CA 1.795 56.684 54.840 0.082 0.000 0.755 440 L CB -0.551 41.554 42.059 0.078 0.000 0.904 440 L HN 0.300 nan 8.230 nan 0.000 0.435 441 K N 0.497 120.929 120.400 0.054 0.000 2.057 441 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 441 K C 1.669 178.291 176.600 0.037 0.000 1.049 441 K CA 1.432 57.743 56.287 0.040 0.000 0.931 441 K CB 0.092 32.613 32.500 0.036 0.000 0.714 441 K HN 0.336 nan 8.250 nan 0.000 0.440 442 E N -0.844 119.381 120.200 0.042 0.000 2.489 442 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 442 E C 0.446 177.068 176.600 0.037 0.000 1.057 442 E CA 0.359 56.781 56.400 0.037 0.000 0.866 442 E CB 0.367 30.090 29.700 0.038 0.000 0.916 442 E HN 0.589 nan 8.360 nan 0.000 0.500 443 G N 1.881 110.706 108.800 0.042 0.000 2.221 443 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.265 443 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.265 443 G C 0.131 175.057 174.900 0.042 0.000 1.041 443 G CA 0.103 45.226 45.100 0.039 0.000 0.807 443 G HN 0.140 nan 8.290 nan 0.000 0.502 444 L N -0.239 121.017 121.223 0.055 0.000 2.456 444 L HA 0.432 4.772 4.340 -0.000 0.000 0.257 444 L C -1.453 175.457 176.870 0.066 0.000 1.162 444 L CA -2.209 52.666 54.840 0.058 0.000 0.808 444 L CB 0.383 42.482 42.059 0.066 0.000 1.136 444 L HN -0.090 nan 8.230 nan 0.000 0.466 445 P HA 0.095 nan 4.420 nan 0.000 0.264 445 P C -0.782 176.569 177.300 0.085 0.000 1.193 445 P CA 0.189 63.324 63.100 0.059 0.000 0.763 445 P CB 0.369 32.098 31.700 0.048 0.000 0.810 446 L N 5.945 127.208 121.223 0.067 0.000 2.399 446 L HA 0.442 4.782 4.340 -0.000 0.000 0.266 446 L C -1.688 175.211 176.870 0.047 0.000 1.114 446 L CA -2.096 52.782 54.840 0.064 0.000 0.804 446 L CB 0.792 42.859 42.059 0.014 0.000 1.146 446 L HN 0.280 nan 8.230 nan 0.000 0.451 447 P HA 0.083 nan 4.420 nan 0.000 0.274 447 P C -0.867 176.432 177.300 -0.002 0.000 1.237 447 P CA -0.300 62.821 63.100 0.035 0.000 0.793 447 P CB 1.204 32.940 31.700 0.060 0.000 0.977 448 D N 0.045 120.451 120.400 0.010 0.000 2.367 448 D HA 0.158 4.798 4.640 -0.000 0.000 0.207 448 D C 0.178 176.477 176.300 -0.002 0.000 1.034 448 D CA 0.681 54.682 54.000 0.001 0.000 0.861 448 D CB 0.445 41.250 40.800 0.007 0.000 0.943 448 D HN 0.144 nan 8.370 nan 0.000 0.515 449 L N 0.718 121.944 121.223 0.005 0.000 2.611 449 L HA 0.383 4.723 4.340 -0.000 0.000 0.260 449 L C -2.010 174.878 176.870 0.030 0.000 0.924 449 L CA -0.450 54.395 54.840 0.008 0.000 0.901 449 L CB 2.119 44.180 42.059 0.002 0.000 1.369 449 L HN -0.249 nan 8.230 nan 0.000 0.415 450 I N 5.770 126.368 120.570 0.046 0.000 2.378 450 I HA 0.509 4.679 4.170 -0.000 0.000 0.291 450 I C -0.649 175.535 176.117 0.112 0.000 0.992 450 I CA -0.503 60.870 61.300 0.121 0.000 1.154 450 I CB 1.770 39.869 38.000 0.166 0.000 1.315 450 I HN 0.498 nan 8.210 nan 0.000 0.448 451 I N 7.213 127.858 120.570 0.124 0.000 2.433 451 I HA 0.501 4.671 4.170 -0.000 0.000 0.292 451 I C -0.297 175.920 176.117 0.167 0.000 1.001 451 I CA -0.678 60.675 61.300 0.088 0.000 1.119 451 I CB 1.765 39.768 38.000 0.005 0.000 1.289 451 I HN 0.463 nan 8.210 nan 0.000 0.438 452 I N 2.065 122.714 120.570 0.132 0.000 3.002 452 I HA 0.622 4.792 4.170 -0.000 0.000 0.310 452 I C -1.346 174.806 176.117 0.057 0.000 1.087 452 I CA -0.821 60.563 61.300 0.139 0.000 1.017 452 I CB 2.315 40.375 38.000 0.101 0.000 1.226 452 I HN 0.436 nan 8.210 nan 0.000 0.443 453 D N 2.549 122.962 120.400 0.022 0.000 2.280 453 D HA 0.720 5.360 4.640 -0.000 0.000 0.236 453 D C -0.089 176.124 176.300 -0.144 0.000 1.082 453 D CA -0.311 53.668 54.000 -0.035 0.000 0.834 453 D CB 1.467 42.251 40.800 -0.027 0.000 1.100 453 D HN 1.163 nan 8.370 nan 0.000 0.486 454 G N 0.490 109.208 108.800 -0.136 0.000 2.353 454 G HA2 0.454 4.414 3.960 -0.000 0.000 0.308 454 G HA3 0.454 4.414 3.960 -0.000 0.000 0.308 454 G C -0.203 174.721 174.900 0.041 0.000 1.418 454 G CA -0.442 44.491 45.100 -0.278 0.000 0.966 454 G HN 0.673 nan 8.290 nan 0.000 0.638 455 G N -0.653 108.290 108.800 0.240 0.000 2.504 455 G HA2 0.491 4.450 3.960 -0.000 0.000 0.257 455 G HA3 0.491 4.450 3.960 -0.000 0.000 0.257 455 G C 1.088 176.123 174.900 0.225 0.000 1.451 455 G CA 0.262 45.494 45.100 0.220 0.000 1.059 455 G HN 0.780 nan 8.290 nan 0.000 0.550 456 K N -0.417 120.072 120.400 0.148 0.000 2.103 456 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 456 K C 2.573 179.226 176.600 0.088 0.000 1.048 456 K CA 1.251 57.596 56.287 0.097 0.000 0.930 456 K CB -0.382 32.151 32.500 0.056 0.000 0.716 456 K HN 0.425 nan 8.250 nan 0.000 0.444 457 G N 0.718 109.579 108.800 0.101 0.000 2.422 457 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 457 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 457 G C 0.990 175.915 174.900 0.040 0.000 1.146 457 G CA 1.002 46.090 45.100 -0.021 0.000 0.769 457 G HN 0.354 nan 8.290 nan 0.000 0.547 458 H N -0.179 119.066 119.070 0.292 0.000 2.395 458 H HA 0.175 4.730 4.556 -0.001 0.000 0.299 458 H C 2.570 177.965 175.328 0.112 0.000 1.070 458 H CA 0.772 56.965 56.048 0.241 0.000 1.356 458 H CB -0.065 29.776 29.762 0.132 0.000 1.401 458 H HN 0.241 nan 8.280 nan 0.000 0.524 459 L N -0.712 120.623 121.223 0.187 0.000 2.056 459 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 459 L C 2.602 179.505 176.870 0.055 0.000 1.078 459 L CA 1.223 56.124 54.840 0.101 0.000 0.749 459 L CB -0.380 41.728 42.059 0.081 0.000 0.901 459 L HN 0.259 nan 8.230 nan 0.000 0.433 460 S N -0.310 115.410 115.700 0.033 0.000 2.356 460 S HA -0.209 4.261 4.470 -0.000 0.000 0.223 460 S C 2.135 176.727 174.600 -0.013 0.000 1.032 460 S CA 1.348 59.543 58.200 -0.008 0.000 1.005 460 S CB -0.113 63.059 63.200 -0.046 0.000 0.867 460 S HN 0.443 nan 8.310 nan 0.000 0.449 461 A N 0.574 123.392 122.820 -0.005 0.000 1.902 461 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 461 A C 2.335 179.927 177.584 0.013 0.000 1.181 461 A CA 1.813 53.852 52.037 0.003 0.000 0.623 461 A CB -0.930 18.103 19.000 0.056 0.000 0.818 461 A HN 0.460 nan 8.150 nan 0.000 0.443 462 V N -0.303 119.628 119.914 0.028 0.000 2.379 462 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 462 V C 2.600 178.692 176.094 -0.003 0.000 1.044 462 V CA 2.050 64.353 62.300 0.004 0.000 1.036 462 V CB -0.755 31.070 31.823 0.004 0.000 0.664 462 V HN 0.642 nan 8.190 nan 0.000 0.453 463 R N 0.314 120.815 120.500 0.003 0.000 2.091 463 R HA -0.257 4.083 4.340 -0.000 0.000 0.238 463 R C 2.114 178.407 176.300 -0.012 0.000 1.136 463 R CA 2.308 58.405 56.100 -0.006 0.000 0.959 463 R CB -0.448 29.851 30.300 -0.002 0.000 0.856 463 R HN 0.667 nan 8.270 nan 0.000 0.437 464 D N -0.646 119.747 120.400 -0.013 0.000 2.123 464 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 464 D C 1.759 178.051 176.300 -0.013 0.000 0.992 464 D CA 1.485 55.475 54.000 -0.016 0.000 0.833 464 D CB 0.099 40.887 40.800 -0.021 0.000 0.954 464 D HN 0.093 nan 8.370 nan 0.000 0.455 465 V N 0.380 120.287 119.914 -0.011 0.000 2.270 465 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 465 V C 2.667 178.756 176.094 -0.007 0.000 1.043 465 V CA 1.416 63.712 62.300 -0.008 0.000 1.014 465 V CB -0.563 31.256 31.823 -0.007 0.000 0.645 465 V HN 0.330 nan 8.190 nan 0.000 0.447 466 L N -0.290 120.924 121.223 -0.016 0.000 1.989 466 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 466 L C 2.613 179.466 176.870 -0.029 0.000 1.071 466 L CA 2.020 56.840 54.840 -0.033 0.000 0.749 466 L CB -0.689 41.338 42.059 -0.052 0.000 0.890 466 L HN 0.415 nan 8.230 nan 0.000 0.431 467 E N -0.012 120.175 120.200 -0.022 0.000 2.072 467 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 467 E C 1.696 178.288 176.600 -0.013 0.000 0.982 467 E CA 1.431 57.820 56.400 -0.019 0.000 0.803 467 E CB -0.116 29.574 29.700 -0.016 0.000 0.755 467 E HN 0.607 nan 8.360 nan 0.000 0.453 468 N N -0.029 118.665 118.700 -0.011 0.000 2.405 468 N HA -0.004 4.736 4.740 -0.000 0.000 0.175 468 N C 1.322 176.829 175.510 -0.005 0.000 1.051 468 N CA 0.367 53.411 53.050 -0.009 0.000 0.899 468 N CB 0.432 38.913 38.487 -0.010 0.000 1.000 468 N HN 0.092 nan 8.380 nan 0.000 0.451 469 E N 0.113 120.311 120.200 -0.003 0.000 2.290 469 E HA 0.186 4.536 4.350 -0.000 0.000 0.199 469 E C 1.156 177.761 176.600 0.008 0.000 0.912 469 E CA 0.310 56.712 56.400 0.003 0.000 0.924 469 E CB 0.432 30.134 29.700 0.004 0.000 0.901 469 E HN 0.215 nan 8.360 nan 0.000 0.487 470 L N -0.079 121.148 121.223 0.007 0.000 2.585 470 L HA 0.285 4.625 4.340 -0.000 0.000 0.226 470 L C 1.125 177.995 176.870 -0.001 0.000 1.113 470 L CA 0.255 55.102 54.840 0.012 0.000 0.876 470 L CB 0.218 42.287 42.059 0.018 0.000 1.072 470 L HN 0.214 nan 8.230 nan 0.000 0.468 471 G N 1.684 110.479 108.800 -0.007 0.000 2.305 471 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.287 471 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.287 471 G C -0.062 174.827 174.900 -0.018 0.000 1.036 471 G CA 0.184 45.278 45.100 -0.010 0.000 0.887 471 G HN 0.250 nan 8.290 nan 0.000 0.505 472 L N 0.248 121.451 121.223 -0.032 0.000 2.325 472 L HA 0.510 4.850 4.340 -0.000 0.000 0.278 472 L C 0.191 177.034 176.870 -0.046 0.000 1.023 472 L CA -0.846 53.964 54.840 -0.050 0.000 0.811 472 L CB 1.584 43.587 42.059 -0.093 0.000 1.249 472 L HN 0.314 nan 8.230 nan 0.000 0.431 473 D N 2.147 122.523 120.400 -0.041 0.000 3.068 473 D HA 0.145 4.785 4.640 -0.000 0.000 0.327 473 D C -0.456 175.822 176.300 -0.036 0.000 1.361 473 D CA -0.192 53.789 54.000 -0.032 0.000 0.877 473 D CB 0.674 41.462 40.800 -0.020 0.000 1.088 473 D HN 0.039 nan 8.370 nan 0.000 0.489 474 V N 1.340 121.220 119.914 -0.056 0.000 2.498 474 V HA 0.252 4.372 4.120 -0.000 0.000 0.279 474 V C -1.888 174.183 176.094 -0.038 0.000 1.048 474 V CA -1.394 60.871 62.300 -0.059 0.000 0.967 474 V CB 1.148 32.906 31.823 -0.109 0.000 0.988 474 V HN 0.139 nan 8.190 nan 0.000 0.473 475 P HA 0.179 nan 4.420 nan 0.000 0.265 475 P C -0.918 176.380 177.300 -0.002 0.000 1.193 475 P CA -0.035 63.060 63.100 -0.008 0.000 0.765 475 P CB 0.415 32.114 31.700 -0.003 0.000 0.823 476 L N 3.026 124.252 121.223 0.006 0.000 2.385 476 L HA 0.795 5.135 4.340 -0.000 0.000 0.273 476 L C -1.098 175.788 176.870 0.026 0.000 0.990 476 L CA -0.604 54.248 54.840 0.021 0.000 0.821 476 L CB 1.677 43.748 42.059 0.019 0.000 1.279 476 L HN 0.455 nan 8.230 nan 0.000 0.412 477 A N 2.783 125.624 122.820 0.035 0.000 2.454 477 A HA 0.902 5.222 4.320 -0.000 0.000 0.302 477 A C -0.478 177.130 177.584 0.040 0.000 1.079 477 A CA -0.177 51.879 52.037 0.031 0.000 0.731 477 A CB 1.521 20.532 19.000 0.018 0.000 1.299 477 A HN 0.950 nan 8.150 nan 0.000 0.413 478 G N 0.784 109.607 108.800 0.038 0.000 2.356 478 G HA2 0.657 4.617 3.960 -0.000 0.000 0.322 478 G HA3 0.657 4.617 3.960 -0.000 0.000 0.322 478 G C 0.277 175.193 174.900 0.026 0.000 1.125 478 G CA -0.044 45.081 45.100 0.042 0.000 0.885 478 G HN 2.059 nan 8.290 nan 0.000 0.467 489 E N 1.920 122.168 120.200 0.081 0.000 2.263 489 E HA 0.567 4.917 4.350 -0.000 0.000 0.268 489 E C -1.711 174.922 176.600 0.055 0.000 0.884 489 E CA -0.797 55.645 56.400 0.070 0.000 0.766 489 E CB 1.277 31.006 29.700 0.050 0.000 1.196 489 E HN 0.461 nan 8.360 nan 0.000 0.416 490 L N 5.761 127.019 121.223 0.058 0.000 2.264 490 L HA 0.443 4.782 4.340 -0.000 0.000 0.289 490 L C -1.528 175.363 176.870 0.035 0.000 1.044 490 L CA -0.202 54.663 54.840 0.041 0.000 0.807 490 L CB 0.822 42.907 42.059 0.044 0.000 1.192 490 L HN 0.575 nan 8.230 nan 0.000 0.425 491 L N 5.801 127.044 121.223 0.033 0.000 2.296 491 L HA 0.869 5.209 4.340 -0.000 0.000 0.286 491 L C -0.160 176.727 176.870 0.029 0.000 1.023 491 L CA -0.378 54.482 54.840 0.033 0.000 0.812 491 L CB 1.480 43.564 42.059 0.041 0.000 1.223 491 L HN 0.836 nan 8.230 nan 0.000 0.421 492 A N 2.288 125.123 122.820 0.025 0.000 2.566 492 A HA 0.947 5.267 4.320 -0.000 0.000 0.292 492 A C -0.186 177.409 177.584 0.017 0.000 1.112 492 A CA -0.065 51.984 52.037 0.020 0.000 0.707 492 A CB 1.697 20.707 19.000 0.018 0.000 1.302 492 A HN 0.973 nan 8.150 nan 0.000 0.409 493 G N -0.215 108.593 108.800 0.014 0.000 2.756 493 G HA2 0.361 4.321 3.960 -0.000 0.000 0.678 493 G HA3 0.361 4.321 3.960 -0.000 0.000 0.678 493 G C -1.080 173.827 174.900 0.010 0.000 1.349 493 G CA 0.162 45.269 45.100 0.011 0.000 0.847 493 G HN 1.546 nan 8.290 nan 0.000 0.548 494 D N 0.638 121.042 120.400 0.007 0.000 2.476 494 D HA 0.617 5.257 4.640 -0.000 0.000 0.251 494 D C -1.683 174.618 176.300 0.002 0.000 1.291 494 D CA -0.850 53.153 54.000 0.004 0.000 0.939 494 D CB 0.967 41.768 40.800 0.001 0.000 1.221 494 D HN 0.454 nan 8.370 nan 0.000 0.567 495 P HA 0.322 nan 4.420 nan 0.000 0.269 495 P C -2.528 174.777 177.300 0.009 0.000 1.209 495 P CA -0.966 62.137 63.100 0.004 0.000 0.776 495 P CB 0.206 31.907 31.700 0.001 0.000 0.876 496 P HA 0.244 nan 4.420 nan 0.000 0.277 496 P C -0.845 176.467 177.300 0.020 0.000 1.240 496 P CA 0.060 63.172 63.100 0.020 0.000 0.798 496 P CB 1.234 32.951 31.700 0.029 0.000 0.979 497 D N -0.060 120.351 120.400 0.020 0.000 2.599 497 D HA 0.208 4.848 4.640 -0.000 0.000 0.252 497 D C -0.900 175.412 176.300 0.021 0.000 1.232 497 D CA -0.613 53.398 54.000 0.019 0.000 0.819 497 D CB 2.355 43.163 40.800 0.014 0.000 1.401 497 D HN -0.056 nan 8.370 nan 0.000 0.429 498 V N 1.174 121.100 119.914 0.020 0.000 2.673 498 V HA 0.149 4.269 4.120 -0.000 0.000 0.303 498 V C 0.325 176.430 176.094 0.018 0.000 1.046 498 V CA -0.259 62.054 62.300 0.021 0.000 1.126 498 V CB 1.079 32.913 31.823 0.020 0.000 0.934 498 V HN 0.288 nan 8.190 nan 0.000 0.487 499 V N 7.735 127.663 119.914 0.022 0.000 2.333 499 V HA 0.263 4.383 4.120 -0.000 0.000 0.274 499 V C -1.656 174.449 176.094 0.018 0.000 1.028 499 V CA -1.443 60.868 62.300 0.019 0.000 0.851 499 V CB 1.526 33.362 31.823 0.023 0.000 1.000 499 V HN 0.839 nan 8.190 nan 0.000 0.456 500 P HA 0.156 nan 4.420 nan 0.000 0.252 500 P C -0.361 176.930 177.300 -0.015 0.000 1.694 500 P CA 0.085 63.181 63.100 -0.007 0.000 1.163 500 P CB 0.157 31.851 31.700 -0.011 0.000 1.934 501 L N 1.721 122.940 121.223 -0.008 0.000 2.418 501 L HA 0.301 4.641 4.340 -0.000 0.000 0.265 501 L C 0.948 177.752 176.870 -0.110 0.000 1.143 501 L CA -0.556 54.273 54.840 -0.018 0.000 0.809 501 L CB 0.461 42.561 42.059 0.068 0.000 1.124 501 L HN 0.178 nan 8.230 nan 0.000 0.456 502 D N 0.906 121.221 120.400 -0.140 0.000 2.256 502 D HA 0.098 4.738 4.640 -0.000 0.000 0.250 502 D C 0.933 176.965 176.300 -0.447 0.000 1.093 502 D CA -0.401 53.462 54.000 -0.228 0.000 0.882 502 D CB 0.985 41.688 40.800 -0.161 0.000 1.185 502 D HN 0.248 nan 8.370 nan 0.000 0.437 503 R N 2.313 122.437 120.500 -0.627 0.000 2.293 503 R HA -0.075 4.265 4.340 -0.000 0.000 0.219 503 R C 0.448 176.318 176.300 -0.717 0.000 1.091 503 R CA 0.852 56.273 56.100 -1.130 0.000 1.004 503 R CB -0.061 29.793 30.300 -0.743 0.000 0.865 503 R HN 0.663 nan 8.270 nan 0.000 0.469 504 Q N 0.182 119.704 119.800 -0.464 0.000 2.135 504 Q HA 0.104 4.444 4.340 -0.000 0.000 0.231 504 Q C -0.291 175.386 176.000 -0.539 0.000 0.817 504 Q CA -0.212 55.325 55.803 -0.443 0.000 1.073 504 Q CB 1.261 29.948 28.738 -0.085 0.000 1.176 504 Q HN 0.131 nan 8.270 nan 0.000 0.478 505 S N -0.762 114.653 115.700 -0.476 0.000 2.632 505 S HA 0.198 4.667 4.470 -0.000 0.000 0.271 505 S C 1.099 175.533 174.600 -0.276 0.000 1.260 505 S CA -0.668 57.382 58.200 -0.250 0.000 1.010 505 S CB 1.576 64.709 63.200 -0.111 0.000 0.965 505 S HN 0.051 nan 8.310 nan 0.000 0.534 506 Q N 1.214 121.007 119.800 -0.013 0.000 2.124 506 Q HA -0.142 4.197 4.340 -0.000 0.000 0.202 506 Q C 2.220 178.286 176.000 0.111 0.000 0.977 506 Q CA 1.917 57.807 55.803 0.146 0.000 0.850 506 Q CB -0.459 28.369 28.738 0.151 0.000 0.901 506 Q HN 0.986 nan 8.270 nan 0.000 0.429 507 E N -0.206 120.029 120.200 0.059 0.000 2.106 507 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 507 E C 1.900 178.525 176.600 0.041 0.000 0.984 507 E CA 0.778 57.208 56.400 0.049 0.000 0.806 507 E CB -0.768 28.957 29.700 0.042 0.000 0.750 507 E HN 0.334 nan 8.360 nan 0.000 0.458 508 F N 1.333 121.219 119.950 -0.107 0.000 2.146 508 F HA -0.158 4.369 4.527 -0.001 0.000 0.298 508 F C 1.995 177.779 175.800 -0.026 0.000 1.096 508 F CA 1.109 59.041 58.000 -0.113 0.000 1.275 508 F CB -0.228 38.647 39.000 -0.207 0.000 1.008 508 F HN -0.169 nan 8.300 nan 0.000 0.480 509 Y N -0.012 120.331 120.300 0.071 0.000 2.181 509 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 509 Y C 2.282 178.120 175.900 -0.103 0.000 1.146 509 Y CA 1.271 59.365 58.100 -0.011 0.000 1.164 509 Y CB -1.340 37.167 38.460 0.080 0.000 0.982 509 Y HN 0.197 nan 8.280 nan 0.000 0.515 510 L N -0.078 121.196 121.223 0.085 0.000 2.017 510 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 510 L C 2.025 178.794 176.870 -0.168 0.000 1.073 510 L CA 1.659 56.494 54.840 -0.009 0.000 0.745 510 L CB -1.042 41.015 42.059 -0.003 0.000 0.894 510 L HN 0.195 nan 8.230 nan 0.000 0.432 511 L N -0.760 120.330 121.223 -0.221 0.000 2.079 511 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 511 L C 2.709 179.380 176.870 -0.332 0.000 1.081 511 L CA 1.773 56.435 54.840 -0.296 0.000 0.752 511 L CB -0.601 41.280 42.059 -0.297 0.000 0.896 511 L HN 0.496 nan 8.230 nan 0.000 0.433 512 Q N 0.042 119.612 119.800 -0.383 0.000 2.119 512 Q HA -0.172 4.168 4.340 -0.000 0.000 0.201 512 Q C 2.378 178.298 176.000 -0.134 0.000 0.972 512 Q CA 1.180 56.807 55.803 -0.294 0.000 0.847 512 Q CB 0.137 28.697 28.738 -0.297 0.000 0.903 512 Q HN 0.382 nan 8.270 nan 0.000 0.433 513 R N -0.071 120.377 120.500 -0.085 0.000 2.096 513 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 513 R C 2.259 178.551 176.300 -0.013 0.000 1.127 513 R CA 1.292 57.408 56.100 0.026 0.000 0.968 513 R CB -0.229 30.158 30.300 0.144 0.000 0.861 513 R HN 0.362 nan 8.270 nan 0.000 0.440 514 I N 0.982 121.353 120.570 -0.331 0.000 2.226 514 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 514 I C 2.358 178.358 176.117 -0.196 0.000 1.100 514 I CA 1.455 62.429 61.300 -0.543 0.000 1.374 514 I CB -0.256 37.303 38.000 -0.736 0.000 1.057 514 I HN 0.218 nan 8.210 nan 0.000 0.413 515 Q N 0.343 120.052 119.800 -0.152 0.000 2.124 515 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 515 Q C 1.710 177.720 176.000 0.017 0.000 0.977 515 Q CA 1.389 57.152 55.803 -0.067 0.000 0.850 515 Q CB -0.124 28.565 28.738 -0.082 0.000 0.901 515 Q HN 0.482 nan 8.270 nan 0.000 0.429 516 D N 0.526 120.943 120.400 0.028 0.000 2.144 516 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 516 D C 1.765 178.164 176.300 0.165 0.000 0.978 516 D CA 0.871 54.925 54.000 0.091 0.000 0.833 516 D CB 0.006 40.851 40.800 0.075 0.000 0.961 516 D HN 0.167 nan 8.370 nan 0.000 0.470 517 E N 0.399 120.701 120.200 0.171 0.000 2.106 517 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 517 E C 2.371 179.072 176.600 0.169 0.000 0.984 517 E CA 0.175 56.706 56.400 0.219 0.000 0.806 517 E CB -0.063 29.841 29.700 0.340 0.000 0.750 517 E HN 0.129 nan 8.360 nan 0.000 0.458 518 V N 0.675 120.647 119.914 0.096 0.000 2.332 518 V HA -0.278 3.841 4.120 -0.000 0.000 0.248 518 V C 2.359 178.557 176.094 0.174 0.000 1.055 518 V CA 2.211 64.580 62.300 0.116 0.000 1.038 518 V CB -0.608 31.249 31.823 0.056 0.000 0.651 518 V HN 0.313 nan 8.190 nan 0.000 0.450 519 H N 0.472 119.591 119.070 0.081 0.000 2.353 519 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 519 H C 2.463 177.846 175.328 0.090 0.000 1.090 519 H CA 1.860 57.947 56.048 0.065 0.000 1.327 519 H CB -0.002 29.787 29.762 0.045 0.000 1.383 519 H HN 0.281 nan 8.280 nan 0.000 0.508 520 R N -0.915 119.681 120.500 0.161 0.000 2.115 520 R HA -0.111 4.229 4.340 -0.000 0.000 0.230 520 R C 1.763 178.152 176.300 0.149 0.000 1.111 520 R CA 1.093 57.269 56.100 0.126 0.000 0.976 520 R CB -0.315 30.092 30.300 0.178 0.000 0.870 520 R HN 0.329 nan 8.270 nan 0.000 0.445 521 F N 1.866 121.833 119.950 0.027 0.000 2.604 521 F HA 0.090 4.617 4.527 -0.000 0.000 0.298 521 F C 1.998 177.780 175.800 -0.030 0.000 1.131 521 F CA 0.024 58.051 58.000 0.045 0.000 1.457 521 F CB -0.319 38.721 39.000 0.067 0.000 1.095 521 F HN -0.056 nan 8.300 nan 0.000 0.574 522 A N 0.436 123.162 122.820 -0.157 0.000 1.927 522 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 522 A C 1.742 179.169 177.584 -0.261 0.000 1.185 522 A CA 1.521 53.388 52.037 -0.283 0.000 0.639 522 A CB -1.399 17.410 19.000 -0.317 0.000 0.820 522 A HN 0.224 nan 8.150 nan 0.000 0.451 523 V N 0.000 119.811 119.914 -0.171 0.000 2.409 523 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 523 V CA 0.000 62.228 62.300 -0.121 0.000 1.235 523 V CB 0.000 31.790 31.823 -0.056 0.000 1.184 523 V HN 0.000 nan 8.190 nan 0.000 0.556