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 3egn_1_A DATA FIRST_RESID 387 DATA SEQUENCE ECISRRELEK GRISREEMET LSVFRSYEPG EPNCRIYVKN LAKHVQEKDL DATA SEQUENCE KYIFGRYVDF SSETQRIMFD IRLMKEGRMK GQAFIGLPNE KAAAKALKEA DATA SEQUENCE NGYVLFGKPM VVQFARSARP 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 387 E HA 0.000 nan 4.350 nan 0.000 0.291 387 E C 0.000 176.570 176.600 -0.050 0.000 1.382 387 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 387 E CB 0.000 29.754 29.700 0.090 0.000 0.812 388 C N 0.936 120.099 119.300 -0.228 0.000 3.213 388 C HA 0.724 5.181 4.460 -0.004 0.000 0.319 388 C C 0.621 175.080 174.990 -0.885 0.000 1.386 388 C CA -1.056 57.600 59.018 -0.604 0.000 1.494 388 C CB 0.583 28.097 27.740 -0.377 0.000 1.905 388 C HN 0.931 nan 8.230 nan 0.000 0.456 389 I N 2.682 122.520 120.570 -1.219 0.000 2.836 389 I HA 0.344 4.511 4.170 -0.004 0.000 0.285 389 I C 0.924 176.785 176.117 -0.427 0.000 1.174 389 I CA 0.845 61.656 61.300 -0.815 0.000 1.405 389 I CB 1.198 38.782 38.000 -0.692 0.000 1.385 389 I HN 1.044 nan 8.210 nan 0.000 0.594 390 S N 6.461 122.015 115.700 -0.243 0.000 2.654 390 S HA 0.354 4.821 4.470 -0.004 0.000 0.283 390 S C 1.010 175.519 174.600 -0.151 0.000 1.180 390 S CA -0.710 57.389 58.200 -0.168 0.000 1.021 390 S CB 1.696 64.844 63.200 -0.088 0.000 1.018 390 S HN 0.792 nan 8.310 nan 0.000 0.532 391 R N 0.299 120.728 120.500 -0.119 0.000 2.105 391 R HA -0.106 4.231 4.340 -0.004 0.000 0.239 391 R C 2.284 178.557 176.300 -0.044 0.000 1.135 391 R CA 1.026 57.078 56.100 -0.080 0.000 0.967 391 R CB -0.230 30.037 30.300 -0.054 0.000 0.861 391 R HN 0.650 nan 8.270 nan 0.000 0.442 392 R N 0.825 121.305 120.500 -0.033 0.000 2.075 392 R HA -0.109 4.229 4.340 -0.004 0.000 0.232 392 R C 1.916 178.223 176.300 0.012 0.000 1.126 392 R CA 1.459 57.554 56.100 -0.008 0.000 0.963 392 R CB -0.312 29.983 30.300 -0.007 0.000 0.858 392 R HN 0.387 nan 8.270 nan 0.000 0.435 393 E N 0.029 120.236 120.200 0.011 0.000 2.106 393 E HA -0.167 4.180 4.350 -0.004 0.000 0.192 393 E C 1.874 178.553 176.600 0.132 0.000 0.984 393 E CA 0.659 57.097 56.400 0.064 0.000 0.806 393 E CB 0.068 29.809 29.700 0.068 0.000 0.750 393 E HN 0.054 nan 8.360 nan 0.000 0.458 394 L N 1.621 122.863 121.223 0.030 0.000 2.083 394 L HA -0.171 4.166 4.340 -0.004 0.000 0.209 394 L C 2.163 179.124 176.870 0.152 0.000 1.083 394 L CA 1.760 56.615 54.840 0.025 0.000 0.752 394 L CB -0.602 41.373 42.059 -0.140 0.000 0.899 394 L HN 0.179 nan 8.230 nan 0.000 0.433 395 E N -1.244 119.000 120.200 0.073 0.000 2.072 395 E HA -0.179 4.168 4.350 -0.004 0.000 0.190 395 E C 1.948 178.581 176.600 0.055 0.000 0.982 395 E CA 0.534 56.965 56.400 0.053 0.000 0.803 395 E CB 0.201 29.914 29.700 0.021 0.000 0.755 395 E HN 0.208 nan 8.360 nan 0.000 0.453 396 K N -0.244 120.193 120.400 0.062 0.000 2.147 396 K HA -0.066 4.251 4.320 -0.004 0.000 0.205 396 K C 1.891 178.504 176.600 0.021 0.000 1.049 396 K CA 1.183 57.493 56.287 0.039 0.000 0.936 396 K CB -0.313 32.211 32.500 0.040 0.000 0.722 396 K HN 0.215 nan 8.250 nan 0.000 0.446 397 G N 0.569 109.408 108.800 0.065 0.000 2.939 397 G HA2 -0.048 3.909 3.960 -0.004 0.000 0.210 397 G HA3 -0.048 3.909 3.960 -0.004 0.000 0.210 397 G C 0.532 175.328 174.900 -0.172 0.000 1.160 397 G CA -0.273 44.747 45.100 -0.134 0.000 0.770 397 G HN 0.105 nan 8.290 nan 0.000 0.543 398 R N 0.837 121.341 120.500 0.008 0.000 2.340 398 R HA 0.309 4.646 4.340 -0.004 0.000 0.300 398 R C 0.622 176.884 176.300 -0.064 0.000 1.069 398 R CA -0.451 55.645 56.100 -0.006 0.000 0.984 398 R CB 1.090 31.409 30.300 0.032 0.000 1.003 398 R HN 0.387 nan 8.270 nan 0.000 0.459 399 I N -0.020 120.493 120.570 -0.094 0.000 2.892 399 I HA 0.038 4.205 4.170 -0.004 0.000 0.287 399 I C 0.762 176.802 176.117 -0.127 0.000 1.205 399 I CA -0.342 60.892 61.300 -0.110 0.000 1.409 399 I CB 0.677 38.601 38.000 -0.127 0.000 1.367 399 I HN 0.489 nan 8.210 nan 0.000 0.597 400 S N 4.367 120.002 115.700 -0.108 0.000 2.600 400 S HA 0.210 4.677 4.470 -0.004 0.000 0.265 400 S C 1.196 175.710 174.600 -0.144 0.000 1.325 400 S CA -0.214 57.924 58.200 -0.103 0.000 1.002 400 S CB 1.203 64.359 63.200 -0.073 0.000 0.921 400 S HN 0.945 nan 8.310 nan 0.000 0.554 401 R N 0.666 121.089 120.500 -0.128 0.000 2.120 401 R HA -0.121 4.216 4.340 -0.004 0.000 0.234 401 R C 1.334 177.559 176.300 -0.124 0.000 1.123 401 R CA 1.671 57.684 56.100 -0.146 0.000 0.975 401 R CB -0.662 29.575 30.300 -0.106 0.000 0.866 401 R HN 0.679 nan 8.270 nan 0.000 0.446 402 E N 1.262 121.409 120.200 -0.089 0.000 2.038 402 E HA -0.234 4.113 4.350 -0.004 0.000 0.195 402 E C 1.887 178.444 176.600 -0.071 0.000 1.000 402 E CA 1.798 58.159 56.400 -0.065 0.000 0.803 402 E CB -0.176 29.496 29.700 -0.047 0.000 0.750 402 E HN 0.464 nan 8.360 nan 0.000 0.448 403 E N 0.468 120.619 120.200 -0.082 0.000 2.118 403 E HA -0.185 4.162 4.350 -0.004 0.000 0.195 403 E C 1.951 178.488 176.600 -0.105 0.000 0.992 403 E CA 1.275 57.629 56.400 -0.076 0.000 0.804 403 E CB -0.208 29.447 29.700 -0.076 0.000 0.741 403 E HN 0.264 nan 8.360 nan 0.000 0.458 404 M N -0.017 119.459 119.600 -0.207 0.000 2.213 404 M HA -0.156 4.321 4.480 -0.004 0.000 0.263 404 M C 1.590 177.799 176.300 -0.152 0.000 1.062 404 M CA 1.687 56.773 55.300 -0.357 0.000 1.105 404 M CB 0.009 32.278 32.600 -0.552 0.000 1.385 404 M HN 0.128 nan 8.290 nan 0.000 0.417 405 E N -1.053 119.093 120.200 -0.090 0.000 2.268 405 E HA -0.150 4.198 4.350 -0.004 0.000 0.195 405 E C 1.739 178.346 176.600 0.013 0.000 0.995 405 E CA 1.642 58.027 56.400 -0.024 0.000 0.836 405 E CB -0.051 29.634 29.700 -0.025 0.000 0.763 405 E HN 0.647 nan 8.360 nan 0.000 0.491 406 T N -1.453 113.107 114.554 0.010 0.000 3.057 406 T HA 0.115 4.462 4.350 -0.004 0.000 0.254 406 T C 0.827 175.563 174.700 0.060 0.000 1.094 406 T CA -0.119 61.998 62.100 0.028 0.000 1.088 406 T CB 0.026 68.903 68.868 0.014 0.000 0.934 406 T HN -0.079 nan 8.240 nan 0.000 0.497 407 L N 2.247 123.532 121.223 0.102 0.000 2.331 407 L HA 0.333 4.671 4.340 -0.004 0.000 0.278 407 L C 1.808 178.773 176.870 0.158 0.000 1.106 407 L CA -0.481 54.456 54.840 0.162 0.000 0.824 407 L CB 1.323 43.566 42.059 0.307 0.000 1.142 407 L HN 0.163 nan 8.230 nan 0.000 0.443 408 S N 2.225 117.981 115.700 0.093 0.000 2.400 408 S HA -0.134 4.333 4.470 -0.004 0.000 0.232 408 S C 1.596 176.217 174.600 0.035 0.000 1.025 408 S CA 1.656 59.892 58.200 0.059 0.000 0.993 408 S CB 0.015 63.235 63.200 0.034 0.000 0.808 408 S HN 0.616 nan 8.310 nan 0.000 0.478 409 V N -2.035 117.872 119.914 -0.012 0.000 3.041 409 V HA 0.228 4.345 4.120 -0.004 0.000 0.260 409 V C 1.374 177.304 176.094 -0.274 0.000 1.105 409 V CA 1.077 63.276 62.300 -0.170 0.000 1.125 409 V CB -1.068 30.574 31.823 -0.303 0.000 0.730 409 V HN 0.462 nan 8.190 nan 0.000 0.479 410 F N 0.195 120.167 119.950 0.037 0.000 2.695 410 F HA 0.434 4.958 4.527 -0.005 0.000 0.303 410 F C 1.364 177.217 175.800 0.088 0.000 1.091 410 F CA -0.816 57.215 58.000 0.052 0.000 1.300 410 F CB 0.102 39.083 39.000 -0.032 0.000 1.071 410 F HN -0.035 nan 8.300 nan 0.000 0.578 411 R N 0.672 121.287 120.500 0.192 0.000 2.522 411 R HA 0.044 4.382 4.340 -0.004 0.000 0.284 411 R C 0.895 177.281 176.300 0.144 0.000 1.032 411 R CA 0.301 56.486 56.100 0.143 0.000 1.049 411 R CB 0.056 30.410 30.300 0.090 0.000 0.956 411 R HN 0.134 nan 8.270 nan 0.000 0.422 412 S N 1.551 117.334 115.700 0.138 0.000 3.559 412 S HA -0.246 4.222 4.470 -0.004 0.000 0.369 412 S C -0.089 174.599 174.600 0.147 0.000 0.987 412 S CA 0.744 59.016 58.200 0.120 0.000 1.187 412 S CB -1.666 61.577 63.200 0.072 0.000 0.914 412 S HN 0.612 nan 8.310 nan 0.000 0.480 413 Y N 1.915 122.267 120.300 0.086 0.000 2.526 413 Y HA 0.373 4.920 4.550 -0.004 0.000 0.330 413 Y C 0.437 176.385 175.900 0.080 0.000 1.156 413 Y CA 0.207 58.364 58.100 0.096 0.000 1.419 413 Y CB 0.513 39.068 38.460 0.157 0.000 1.250 413 Y HN 0.368 nan 8.280 nan 0.000 0.540 414 E N 7.763 127.606 120.200 -0.596 0.000 2.241 414 E HA 0.212 4.559 4.350 -0.004 0.000 0.263 414 E C -2.144 174.082 176.600 -0.623 0.000 0.882 414 E CA -2.004 54.124 56.400 -0.454 0.000 0.769 414 E CB 1.918 31.520 29.700 -0.163 0.000 1.185 414 E HN 0.493 nan 8.360 nan 0.000 0.415 415 P HA -0.071 nan 4.420 nan 0.000 0.218 415 P C 0.387 177.761 177.300 0.123 0.000 1.149 415 P CA 1.112 64.118 63.100 -0.157 0.000 0.817 415 P CB 0.219 31.977 31.700 0.097 0.000 0.785 416 G N 0.194 109.054 108.800 0.099 0.000 2.728 416 G HA2 -0.155 3.802 3.960 -0.004 0.000 0.294 416 G HA3 -0.155 3.802 3.960 -0.004 0.000 0.294 416 G C -0.846 174.120 174.900 0.110 0.000 1.342 416 G CA -0.305 44.868 45.100 0.122 0.000 0.866 416 G HN 0.487 nan 8.290 nan 0.000 0.534 417 E N 0.437 120.623 120.200 -0.024 0.000 2.229 417 E HA 0.559 4.906 4.350 -0.004 0.000 0.283 417 E C -2.431 173.850 176.600 -0.533 0.000 1.030 417 E CA -1.663 54.624 56.400 -0.188 0.000 0.836 417 E CB 0.941 30.565 29.700 -0.127 0.000 1.068 417 E HN 0.320 nan 8.360 nan 0.000 0.401 418 P HA -0.082 nan 4.420 nan 0.000 0.260 418 P C -0.987 175.843 177.300 -0.782 0.000 1.172 418 P CA 0.411 62.595 63.100 -1.527 0.000 0.760 418 P CB 0.369 31.625 31.700 -0.739 0.000 0.773 419 N N 1.861 120.176 118.700 -0.643 0.000 2.610 419 N HA 0.139 4.877 4.740 -0.004 0.000 0.264 419 N C 0.346 175.901 175.510 0.075 0.000 1.348 419 N CA -0.594 52.376 53.050 -0.135 0.000 0.819 419 N CB 1.217 39.692 38.487 -0.020 0.000 1.521 419 N HN 0.211 nan 8.380 nan 0.000 0.497 420 C N -0.096 119.247 119.300 0.071 0.000 2.468 420 C HA 0.212 4.669 4.460 -0.004 0.000 0.277 420 C C 1.299 176.366 174.990 0.130 0.000 1.400 420 C CA -0.086 58.994 59.018 0.103 0.000 1.770 420 C CB -1.071 26.707 27.740 0.063 0.000 1.905 420 C HN 0.345 nan 8.230 nan 0.000 0.519 421 R N 1.894 122.477 120.500 0.138 0.000 2.312 421 R HA 0.622 4.959 4.340 -0.004 0.000 0.311 421 R C -0.535 175.879 176.300 0.189 0.000 1.004 421 R CA -0.303 55.881 56.100 0.140 0.000 0.902 421 R CB 0.563 30.939 30.300 0.126 0.000 1.073 421 R HN 0.593 nan 8.270 nan 0.000 0.457 422 I N 0.565 121.199 120.570 0.106 0.000 2.863 422 I HA 0.511 4.678 4.170 -0.004 0.000 0.311 422 I C -1.495 174.634 176.117 0.020 0.000 1.026 422 I CA -1.149 60.170 61.300 0.031 0.000 1.077 422 I CB 1.787 39.695 38.000 -0.153 0.000 1.262 422 I HN 0.542 nan 8.210 nan 0.000 0.461 423 Y N 3.846 124.019 120.300 -0.212 0.000 2.361 423 Y HA 0.736 5.283 4.550 -0.005 0.000 0.337 423 Y C -1.605 174.095 175.900 -0.333 0.000 0.965 423 Y CA -1.109 56.743 58.100 -0.413 0.000 1.091 423 Y CB 1.712 39.937 38.460 -0.392 0.000 1.182 423 Y HN 0.456 nan 8.280 nan 0.000 0.450 424 V N 7.512 126.952 119.914 -0.792 0.000 2.409 424 V HA 0.485 4.602 4.120 -0.004 0.000 0.291 424 V C -0.602 175.058 176.094 -0.724 0.000 1.020 424 V CA -0.866 61.080 62.300 -0.589 0.000 0.848 424 V CB 1.334 32.966 31.823 -0.320 0.000 0.990 424 V HN 0.803 nan 8.190 nan 0.000 0.430 425 K N 2.600 122.638 120.400 -0.603 0.000 2.279 425 K HA 0.667 4.985 4.320 -0.004 0.000 0.238 425 K C 0.132 176.587 176.600 -0.242 0.000 1.084 425 K CA -0.963 55.056 56.287 -0.446 0.000 0.885 425 K CB 0.918 33.137 32.500 -0.469 0.000 1.319 425 K HN 0.300 nan 8.250 nan 0.000 0.494 426 N N -0.365 118.231 118.700 -0.172 0.000 2.758 426 N HA -0.147 4.590 4.740 -0.004 0.000 0.248 426 N C -1.531 173.940 175.510 -0.065 0.000 1.076 426 N CA 0.425 53.406 53.050 -0.115 0.000 0.696 426 N CB -1.192 37.197 38.487 -0.163 0.000 0.979 426 N HN 0.581 nan 8.380 nan 0.000 0.550 427 L N 0.080 121.272 121.223 -0.053 0.000 2.334 427 L HA 0.654 4.991 4.340 -0.004 0.000 0.277 427 L C 1.215 178.092 176.870 0.011 0.000 1.075 427 L CA -0.583 54.248 54.840 -0.014 0.000 0.804 427 L CB 1.124 43.175 42.059 -0.013 0.000 1.174 427 L HN 0.273 nan 8.230 nan 0.000 0.438 428 A N 2.520 125.360 122.820 0.033 0.000 2.483 428 A HA 0.066 4.383 4.320 -0.004 0.000 0.238 428 A C 1.179 178.774 177.584 0.018 0.000 1.070 428 A CA -0.104 51.961 52.037 0.047 0.000 0.770 428 A CB 0.301 19.339 19.000 0.063 0.000 1.008 428 A HN 0.835 nan 8.150 nan 0.000 0.497 429 K N 0.628 121.080 120.400 0.088 0.000 2.211 429 K HA -0.140 4.177 4.320 -0.004 0.000 0.203 429 K C 1.058 177.720 176.600 0.103 0.000 1.050 429 K CA 1.639 57.981 56.287 0.091 0.000 0.945 429 K CB -0.151 32.412 32.500 0.105 0.000 0.732 429 K HN 0.996 nan 8.250 nan 0.000 0.451 430 H N -0.995 118.100 119.070 0.043 0.000 2.519 430 H HA 0.152 4.706 4.556 -0.004 0.000 0.289 430 H C -0.026 175.343 175.328 0.068 0.000 1.040 430 H CA -0.378 55.677 56.048 0.011 0.000 1.165 430 H CB -0.691 29.027 29.762 -0.074 0.000 1.462 430 H HN -0.255 nan 8.280 nan 0.000 0.555 431 V N 2.569 122.419 119.914 -0.107 0.000 2.585 431 V HA -0.018 4.100 4.120 -0.004 0.000 0.296 431 V C 0.416 176.576 176.094 0.111 0.000 1.035 431 V CA 0.219 62.571 62.300 0.087 0.000 1.084 431 V CB 0.947 32.827 31.823 0.096 0.000 0.953 431 V HN 0.474 nan 8.190 nan 0.000 0.483 432 Q N 2.519 122.414 119.800 0.157 0.000 2.193 432 Q HA 0.292 4.630 4.340 -0.004 0.000 0.246 432 Q C 1.166 177.241 176.000 0.125 0.000 0.959 432 Q CA -0.620 55.257 55.803 0.123 0.000 0.904 432 Q CB 1.518 30.327 28.738 0.118 0.000 1.238 432 Q HN 0.769 nan 8.270 nan 0.000 0.469 433 E N 1.232 121.495 120.200 0.105 0.000 2.070 433 E HA -0.287 4.061 4.350 -0.004 0.000 0.197 433 E C 1.297 177.983 176.600 0.143 0.000 1.004 433 E CA 2.023 58.488 56.400 0.109 0.000 0.805 433 E CB 0.166 29.915 29.700 0.083 0.000 0.744 433 E HN 0.512 nan 8.360 nan 0.000 0.451 434 K N 0.533 121.013 120.400 0.134 0.000 2.360 434 K HA -0.134 4.184 4.320 -0.004 0.000 0.201 434 K C 1.451 178.153 176.600 0.170 0.000 1.046 434 K CA 1.725 58.100 56.287 0.147 0.000 0.945 434 K CB 0.044 32.609 32.500 0.109 0.000 0.750 434 K HN 0.115 nan 8.250 nan 0.000 0.464 435 D N 1.110 121.610 120.400 0.165 0.000 2.123 435 D HA -0.070 4.567 4.640 -0.004 0.000 0.200 435 D C 1.894 178.296 176.300 0.170 0.000 0.976 435 D CA 1.096 55.182 54.000 0.144 0.000 0.831 435 D CB -0.039 40.846 40.800 0.141 0.000 0.974 435 D HN 0.236 nan 8.370 nan 0.000 0.469 436 L N 0.616 121.967 121.223 0.212 0.000 2.240 436 L HA -0.043 4.294 4.340 -0.004 0.000 0.211 436 L C 2.466 179.588 176.870 0.419 0.000 1.106 436 L CA 0.589 55.626 54.840 0.329 0.000 0.793 436 L CB -0.169 42.092 42.059 0.336 0.000 0.927 436 L HN -0.042 nan 8.230 nan 0.000 0.446 437 K N 0.022 120.640 120.400 0.364 0.000 2.057 437 K HA -0.258 4.059 4.320 -0.004 0.000 0.206 437 K C 2.304 179.083 176.600 0.298 0.000 1.050 437 K CA 1.455 58.011 56.287 0.448 0.000 0.935 437 K CB -0.278 32.449 32.500 0.379 0.000 0.715 437 K HN 0.100 nan 8.250 nan 0.000 0.439 438 Y N 1.523 121.876 120.300 0.089 0.000 2.151 438 Y HA -0.266 4.281 4.550 -0.004 0.000 0.284 438 Y C 1.723 177.558 175.900 -0.107 0.000 1.166 438 Y CA 2.025 60.116 58.100 -0.016 0.000 1.163 438 Y CB -0.099 38.342 38.460 -0.031 0.000 0.974 438 Y HN 0.053 nan 8.280 nan 0.000 0.511 439 I N -1.630 118.854 120.570 -0.144 0.000 2.206 439 I HA -0.241 3.926 4.170 -0.004 0.000 0.239 439 I C 1.430 177.252 176.117 -0.492 0.000 1.078 439 I CA 1.190 62.182 61.300 -0.514 0.000 1.367 439 I CB -0.394 37.147 38.000 -0.766 0.000 1.078 439 I HN 0.030 nan 8.210 nan 0.000 0.413 440 F N 0.569 120.583 119.950 0.108 0.000 2.797 440 F HA 0.195 4.720 4.527 -0.004 0.000 0.302 440 F C 2.245 178.136 175.800 0.153 0.000 1.130 440 F CA 0.265 58.425 58.000 0.267 0.000 1.387 440 F CB -0.760 38.465 39.000 0.375 0.000 1.107 440 F HN -0.041 nan 8.300 nan 0.000 0.577 441 G N 0.213 109.101 108.800 0.147 0.000 2.509 441 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.218 441 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.218 441 G C 1.809 176.627 174.900 -0.137 0.000 1.124 441 G CA 0.301 45.403 45.100 0.004 0.000 0.776 441 G HN 0.332 nan 8.290 nan 0.000 0.547 442 R N -0.447 119.839 120.500 -0.357 0.000 2.152 442 R HA -0.065 4.272 4.340 -0.004 0.000 0.232 442 R C 0.850 176.790 176.300 -0.599 0.000 1.117 442 R CA 0.881 56.636 56.100 -0.575 0.000 0.981 442 R CB -0.280 29.494 30.300 -0.878 0.000 0.870 442 R HN 0.426 nan 8.270 nan 0.000 0.451 443 Y N 0.012 120.250 120.300 -0.104 0.000 2.583 443 Y HA 0.303 4.850 4.550 -0.005 0.000 0.294 443 Y C -0.439 175.346 175.900 -0.191 0.000 1.170 443 Y CA -0.439 57.607 58.100 -0.090 0.000 1.265 443 Y CB 0.701 39.166 38.460 0.009 0.000 1.119 443 Y HN -0.203 nan 8.280 nan 0.000 0.522 444 V N 0.124 119.866 119.914 -0.286 0.000 2.638 444 V HA 0.181 4.298 4.120 -0.004 0.000 0.306 444 V C -0.831 174.983 176.094 -0.466 0.000 1.052 444 V CA -1.175 60.798 62.300 -0.545 0.000 0.885 444 V CB 2.319 33.365 31.823 -1.296 0.000 0.999 444 V HN -0.030 nan 8.190 nan 0.000 0.424 445 D N 3.178 123.384 120.400 -0.323 0.000 2.422 445 D HA 0.281 4.919 4.640 -0.004 0.000 0.227 445 D C 0.632 176.810 176.300 -0.203 0.000 1.190 445 D CA -0.221 53.672 54.000 -0.179 0.000 0.905 445 D CB 0.550 41.296 40.800 -0.091 0.000 1.034 445 D HN 0.393 nan 8.370 nan 0.000 0.507 446 F N 1.234 121.130 119.950 -0.090 0.000 2.546 446 F HA -0.128 4.398 4.527 -0.002 0.000 0.298 446 F C 2.631 178.414 175.800 -0.027 0.000 1.120 446 F CA 0.645 58.608 58.000 -0.061 0.000 1.456 446 F CB -0.105 38.854 39.000 -0.068 0.000 1.088 446 F HN 0.356 nan 8.300 nan 0.000 0.572 447 S N -1.615 114.154 115.700 0.115 0.000 2.461 447 S HA -0.042 4.425 4.470 -0.004 0.000 0.228 447 S C 1.134 175.758 174.600 0.040 0.000 1.005 447 S CA 0.269 58.512 58.200 0.070 0.000 0.942 447 S CB -0.410 62.817 63.200 0.045 0.000 0.776 447 S HN 0.152 nan 8.310 nan 0.000 0.514 448 S N 0.839 116.548 115.700 0.015 0.000 2.452 448 S HA 0.300 4.767 4.470 -0.004 0.000 0.284 448 S C 0.770 175.375 174.600 0.009 0.000 1.171 448 S CA -0.613 57.588 58.200 0.002 0.000 1.064 448 S CB 1.080 64.268 63.200 -0.020 0.000 0.967 448 S HN 0.516 nan 8.310 nan 0.000 0.484 449 E N 3.354 123.568 120.200 0.022 0.000 2.058 449 E HA -0.152 4.196 4.350 -0.004 0.000 0.194 449 E C 1.407 178.021 176.600 0.023 0.000 0.997 449 E CA 1.877 58.296 56.400 0.032 0.000 0.801 449 E CB -0.276 29.442 29.700 0.031 0.000 0.746 449 E HN 0.885 nan 8.360 nan 0.000 0.450 450 T N 1.222 115.783 114.554 0.013 0.000 2.624 450 T HA -0.250 4.097 4.350 -0.004 0.000 0.268 450 T C 1.842 176.545 174.700 0.004 0.000 1.041 450 T CA 1.793 63.899 62.100 0.009 0.000 1.159 450 T CB -0.296 68.574 68.868 0.003 0.000 0.863 450 T HN 0.310 nan 8.240 nan 0.000 0.434 451 Q N 0.028 119.816 119.800 -0.021 0.000 2.172 451 Q HA 0.061 4.398 4.340 -0.004 0.000 0.200 451 Q C 2.646 178.609 176.000 -0.062 0.000 0.964 451 Q CA 0.647 56.416 55.803 -0.057 0.000 0.855 451 Q CB -0.104 28.563 28.738 -0.119 0.000 0.918 451 Q HN 0.447 nan 8.270 nan 0.000 0.444 452 R N 0.375 120.857 120.500 -0.030 0.000 2.075 452 R HA -0.089 4.248 4.340 -0.004 0.000 0.232 452 R C 2.191 178.566 176.300 0.126 0.000 1.126 452 R CA 0.912 57.046 56.100 0.057 0.000 0.963 452 R CB -0.043 30.329 30.300 0.120 0.000 0.858 452 R HN 0.220 nan 8.270 nan 0.000 0.435 453 I N 0.702 121.322 120.570 0.083 0.000 2.361 453 I HA -0.255 3.912 4.170 -0.004 0.000 0.251 453 I C 2.183 178.347 176.117 0.079 0.000 1.133 453 I CA 1.403 62.749 61.300 0.076 0.000 1.413 453 I CB -0.677 37.353 38.000 0.049 0.000 1.073 453 I HN 0.244 nan 8.210 nan 0.000 0.424 454 M N -0.739 118.909 119.600 0.081 0.000 2.419 454 M HA -0.060 4.417 4.480 -0.004 0.000 0.264 454 M C 0.714 177.100 176.300 0.143 0.000 1.082 454 M CA 0.374 55.725 55.300 0.085 0.000 1.119 454 M CB -0.636 32.003 32.600 0.066 0.000 1.398 454 M HN -0.015 nan 8.290 nan 0.000 0.453 455 F N 2.436 122.379 119.950 -0.012 0.000 2.472 455 F HA 0.229 4.752 4.527 -0.007 0.000 0.364 455 F C -0.354 175.478 175.800 0.054 0.000 1.090 455 F CA -0.554 57.450 58.000 0.007 0.000 1.188 455 F CB 0.168 39.145 39.000 -0.040 0.000 1.105 455 F HN 0.000 nan 8.300 nan 0.000 0.536 456 D N 5.847 125.989 120.400 -0.429 0.000 2.990 456 D HA 0.474 5.111 4.640 -0.004 0.000 0.227 456 D C -1.421 174.620 176.300 -0.431 0.000 1.249 456 D CA -0.321 53.461 54.000 -0.364 0.000 0.891 456 D CB 1.375 42.099 40.800 -0.128 0.000 1.647 456 D HN 0.404 nan 8.370 nan 0.000 0.530 457 I N 3.201 123.566 120.570 -0.342 0.000 2.406 457 I HA 0.500 4.667 4.170 -0.004 0.000 0.290 457 I C -0.280 175.804 176.117 -0.056 0.000 0.999 457 I CA -0.856 60.331 61.300 -0.187 0.000 1.124 457 I CB 1.479 39.390 38.000 -0.148 0.000 1.289 457 I HN 0.082 nan 8.210 nan 0.000 0.441 458 R N 6.147 126.654 120.500 0.012 0.000 2.439 458 R HA 0.552 4.889 4.340 -0.004 0.000 0.310 458 R C -1.161 175.195 176.300 0.094 0.000 0.955 458 R CA -0.969 55.168 56.100 0.062 0.000 0.853 458 R CB 2.121 32.475 30.300 0.090 0.000 1.171 458 R HN 0.399 nan 8.270 nan 0.000 0.449 459 L N 4.853 126.120 121.223 0.074 0.000 2.343 459 L HA 0.594 4.931 4.340 -0.004 0.000 0.275 459 L C 0.557 177.480 176.870 0.088 0.000 1.056 459 L CA -0.129 54.755 54.840 0.074 0.000 0.804 459 L CB 1.335 43.431 42.059 0.061 0.000 1.203 459 L HN 0.666 nan 8.230 nan 0.000 0.440 460 M N 1.094 120.748 119.600 0.090 0.000 3.008 460 M HA 0.452 4.929 4.480 -0.004 0.000 0.271 460 M C -1.265 175.080 176.300 0.074 0.000 1.265 460 M CA -1.117 54.236 55.300 0.089 0.000 0.817 460 M CB 2.190 34.862 32.600 0.120 0.000 1.638 460 M HN 0.247 nan 8.290 nan 0.000 0.479 461 K N 1.465 121.906 120.400 0.068 0.000 2.436 461 K HA 0.100 4.417 4.320 -0.004 0.000 0.275 461 K C -0.499 176.139 176.600 0.064 0.000 0.999 461 K CA 0.206 56.527 56.287 0.057 0.000 0.980 461 K CB 0.727 33.257 32.500 0.050 0.000 0.919 461 K HN 0.727 nan 8.250 nan 0.000 0.484 462 E N 1.326 121.555 120.200 0.047 0.000 3.406 462 E HA 0.240 4.587 4.350 -0.004 0.000 0.210 462 E C -0.131 176.490 176.600 0.035 0.000 1.167 462 E CA -0.279 56.148 56.400 0.046 0.000 1.132 462 E CB -0.073 29.641 29.700 0.024 0.000 1.309 462 E HN 0.879 nan 8.360 nan 0.000 0.424 463 G N 2.008 110.830 108.800 0.038 0.000 2.341 463 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.196 463 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.196 463 G C -0.866 174.052 174.900 0.030 0.000 1.231 463 G CA -0.528 44.590 45.100 0.030 0.000 1.155 463 G HN 0.402 nan 8.290 nan 0.000 0.529 464 R N -1.926 118.590 120.500 0.026 0.000 2.920 464 R HA -0.106 4.231 4.340 -0.004 0.000 0.282 464 R C 1.183 177.498 176.300 0.024 0.000 0.954 464 R CA 0.724 56.838 56.100 0.023 0.000 0.659 464 R CB -1.460 28.853 30.300 0.021 0.000 1.559 464 R HN 1.647 nan 8.270 nan 0.000 0.443 465 M N -3.872 115.744 119.600 0.028 0.000 2.848 465 M HA -0.288 4.189 4.480 -0.004 0.000 0.162 465 M C 0.480 176.802 176.300 0.036 0.000 0.676 465 M CA 1.934 57.253 55.300 0.032 0.000 0.620 465 M CB -1.542 31.074 32.600 0.027 0.000 2.258 465 M HN 0.528 nan 8.290 nan 0.000 0.266 466 K N -0.465 119.951 120.400 0.028 0.000 2.502 466 K HA 0.738 5.055 4.320 -0.004 0.000 0.252 466 K C 0.578 177.191 176.600 0.021 0.000 1.043 466 K CA 0.004 56.303 56.287 0.021 0.000 0.999 466 K CB 1.156 33.657 32.500 0.003 0.000 1.343 466 K HN 0.322 nan 8.250 nan 0.000 0.513 467 G N -0.056 108.746 108.800 0.005 0.000 2.659 467 G HA2 0.457 4.414 3.960 -0.004 0.000 0.296 467 G HA3 0.457 4.414 3.960 -0.004 0.000 0.296 467 G C -1.630 173.249 174.900 -0.036 0.000 1.369 467 G CA -0.380 44.722 45.100 0.004 0.000 0.937 467 G HN 0.368 nan 8.290 nan 0.000 0.485 468 Q N -0.981 118.804 119.800 -0.025 0.000 2.423 468 Q HA 0.728 5.065 4.340 -0.004 0.000 0.278 468 Q C -0.856 175.103 176.000 -0.069 0.000 1.097 468 Q CA -0.919 54.829 55.803 -0.092 0.000 0.809 468 Q CB 2.863 31.622 28.738 0.035 0.000 1.391 468 Q HN 0.888 nan 8.270 nan 0.000 0.428 469 A N 1.471 124.171 122.820 -0.200 0.000 2.486 469 A HA 0.790 5.108 4.320 -0.004 0.000 0.300 469 A C -1.793 175.646 177.584 -0.243 0.000 1.048 469 A CA -0.488 51.482 52.037 -0.111 0.000 0.696 469 A CB 0.947 19.893 19.000 -0.091 0.000 1.278 469 A HN 0.571 nan 8.150 nan 0.000 0.405 470 F N 1.045 121.014 119.950 0.031 0.000 2.458 470 F HA 0.670 5.194 4.527 -0.004 0.000 0.336 470 F C 0.049 175.804 175.800 -0.075 0.000 1.114 470 F CA -0.340 57.674 58.000 0.023 0.000 0.987 470 F CB 1.892 40.915 39.000 0.038 0.000 1.130 470 F HN 0.322 nan 8.300 nan 0.000 0.458 471 I N 2.597 123.184 120.570 0.029 0.000 2.439 471 I HA 0.380 4.548 4.170 -0.004 0.000 0.285 471 I C 0.200 176.308 176.117 -0.015 0.000 1.021 471 I CA -0.711 60.537 61.300 -0.086 0.000 1.091 471 I CB 1.805 39.653 38.000 -0.253 0.000 1.242 471 I HN 0.703 nan 8.210 nan 0.000 0.439 472 G N 6.754 115.544 108.800 -0.018 0.000 2.349 472 G HA2 0.516 4.473 3.960 -0.004 0.000 0.281 472 G HA3 0.516 4.473 3.960 -0.004 0.000 0.281 472 G C -0.652 174.325 174.900 0.129 0.000 1.182 472 G CA -0.156 44.970 45.100 0.043 0.000 0.899 472 G HN 0.229 nan 8.290 nan 0.000 0.455 473 L N 3.596 124.909 121.223 0.150 0.000 2.332 473 L HA 0.498 4.835 4.340 -0.004 0.000 0.269 473 L C -1.390 175.554 176.870 0.123 0.000 1.016 473 L CA -2.608 52.349 54.840 0.196 0.000 0.809 473 L CB 2.139 44.293 42.059 0.159 0.000 1.280 473 L HN 0.253 nan 8.230 nan 0.000 0.447 474 P HA -0.023 nan 4.420 nan 0.000 0.223 474 P C -0.761 176.562 177.300 0.039 0.000 1.151 474 P CA 0.835 63.963 63.100 0.046 0.000 0.787 474 P CB 0.199 31.901 31.700 0.002 0.000 0.788 475 N N -2.883 115.846 118.700 0.049 0.000 3.116 475 N HA 0.112 4.849 4.740 -0.004 0.000 0.244 475 N C 0.022 175.566 175.510 0.057 0.000 1.485 475 N CA -0.605 52.469 53.050 0.040 0.000 0.884 475 N CB 0.910 39.413 38.487 0.027 0.000 1.415 475 N HN -0.270 nan 8.380 nan 0.000 0.524 476 E N 0.460 120.687 120.200 0.044 0.000 2.106 476 E HA -0.143 4.204 4.350 -0.004 0.000 0.192 476 E C 1.509 178.165 176.600 0.094 0.000 0.984 476 E CA 1.233 57.672 56.400 0.064 0.000 0.806 476 E CB 0.076 29.773 29.700 -0.006 0.000 0.750 476 E HN 0.495 nan 8.360 nan 0.000 0.458 477 K N 0.498 120.934 120.400 0.059 0.000 2.063 477 K HA -0.175 4.143 4.320 -0.004 0.000 0.208 477 K C 2.028 178.659 176.600 0.053 0.000 1.048 477 K CA 1.241 57.562 56.287 0.057 0.000 0.928 477 K CB -0.065 32.460 32.500 0.041 0.000 0.713 477 K HN 0.085 nan 8.250 nan 0.000 0.442 478 A N 0.753 123.604 122.820 0.051 0.000 1.897 478 A HA -0.035 4.282 4.320 -0.004 0.000 0.215 478 A C 2.289 179.820 177.584 -0.088 0.000 1.181 478 A CA 1.608 53.666 52.037 0.035 0.000 0.620 478 A CB -0.727 18.325 19.000 0.086 0.000 0.821 478 A HN 0.438 nan 8.150 nan 0.000 0.443 479 A N 0.055 122.879 122.820 0.007 0.000 1.908 479 A HA 0.115 4.433 4.320 -0.004 0.000 0.218 479 A C 2.501 180.042 177.584 -0.071 0.000 1.181 479 A CA 2.207 54.248 52.037 0.006 0.000 0.627 479 A CB -1.040 18.103 19.000 0.239 0.000 0.818 479 A HN 1.066 nan 8.150 nan 0.000 0.445 480 A N -0.541 122.335 122.820 0.094 0.000 1.933 480 A HA -0.162 4.155 4.320 -0.004 0.000 0.218 480 A C 2.134 179.681 177.584 -0.063 0.000 1.175 480 A CA 1.977 54.062 52.037 0.080 0.000 0.628 480 A CB -0.420 18.703 19.000 0.204 0.000 0.814 480 A HN 0.550 nan 8.150 nan 0.000 0.444 481 K N -0.421 119.916 120.400 -0.104 0.000 2.097 481 K HA -0.037 4.280 4.320 -0.004 0.000 0.205 481 K C 2.180 178.575 176.600 -0.342 0.000 1.050 481 K CA 1.019 57.228 56.287 -0.129 0.000 0.938 481 K CB -0.292 32.197 32.500 -0.018 0.000 0.718 481 K HN 0.384 nan 8.250 nan 0.000 0.442 482 A N 0.984 123.365 122.820 -0.732 0.000 1.883 482 A HA -0.166 4.151 4.320 -0.004 0.000 0.217 482 A C 2.006 179.464 177.584 -0.210 0.000 1.186 482 A CA 1.302 52.896 52.037 -0.738 0.000 0.624 482 A CB -0.578 18.053 19.000 -0.615 0.000 0.822 482 A HN 0.251 nan 8.150 nan 0.000 0.444 483 L N -0.300 120.788 121.223 -0.226 0.000 2.017 483 L HA -0.162 4.176 4.340 -0.004 0.000 0.208 483 L C 2.489 179.325 176.870 -0.058 0.000 1.073 483 L CA 2.350 57.099 54.840 -0.151 0.000 0.745 483 L CB -0.460 41.421 42.059 -0.296 0.000 0.894 483 L HN 0.458 nan 8.230 nan 0.000 0.432 484 K N -0.447 119.918 120.400 -0.059 0.000 2.032 484 K HA -0.200 4.117 4.320 -0.004 0.000 0.209 484 K C 1.942 178.541 176.600 -0.002 0.000 1.048 484 K CA 1.823 58.100 56.287 -0.017 0.000 0.927 484 K CB 0.012 32.510 32.500 -0.003 0.000 0.712 484 K HN 0.391 nan 8.250 nan 0.000 0.441 485 E N -1.041 119.166 120.200 0.012 0.000 2.190 485 E HA -0.034 4.313 4.350 -0.004 0.000 0.191 485 E C 1.529 178.152 176.600 0.038 0.000 0.978 485 E CA 0.707 57.133 56.400 0.043 0.000 0.839 485 E CB 0.278 30.046 29.700 0.112 0.000 0.787 485 E HN 0.356 nan 8.360 nan 0.000 0.473 486 A N 1.107 123.956 122.820 0.049 0.000 2.252 486 A HA 0.042 4.359 4.320 -0.004 0.000 0.213 486 A C 0.846 178.511 177.584 0.135 0.000 1.188 486 A CA -0.271 51.801 52.037 0.059 0.000 0.863 486 A CB -0.063 18.975 19.000 0.064 0.000 0.893 486 A HN 0.048 nan 8.150 nan 0.000 0.495 487 N N 0.553 119.307 118.700 0.091 0.000 2.440 487 N HA 0.349 5.087 4.740 -0.004 0.000 0.265 487 N C 1.084 176.637 175.510 0.072 0.000 1.239 487 N CA 1.599 54.704 53.050 0.092 0.000 0.909 487 N CB 0.242 38.727 38.487 -0.003 0.000 1.066 487 N HN 0.603 nan 8.380 nan 0.000 0.474 488 G N 2.441 111.354 108.800 0.189 0.000 2.175 488 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.244 488 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.244 488 G C -0.110 174.851 174.900 0.102 0.000 0.982 488 G CA 0.208 45.365 45.100 0.096 0.000 0.641 488 G HN 0.700 nan 8.290 nan 0.000 0.527 489 Y N 1.664 121.981 120.300 0.028 0.000 2.544 489 Y HA 0.431 4.979 4.550 -0.004 0.000 0.330 489 Y C 0.668 176.566 175.900 -0.004 0.000 1.136 489 Y CA -0.121 57.974 58.100 -0.009 0.000 1.417 489 Y CB 0.910 39.347 38.460 -0.039 0.000 1.229 489 Y HN 0.154 nan 8.280 nan 0.000 0.532 490 V N 8.937 128.440 119.914 -0.685 0.000 2.389 490 V HA 0.114 4.231 4.120 -0.004 0.000 0.264 490 V C -0.413 175.322 176.094 -0.599 0.000 1.049 490 V CA -0.483 61.535 62.300 -0.470 0.000 0.932 490 V CB 0.371 32.003 31.823 -0.318 0.000 1.011 490 V HN 0.591 nan 8.190 nan 0.000 0.475 491 L N 6.909 127.964 121.223 -0.280 0.000 2.325 491 L HA 0.664 5.002 4.340 -0.004 0.000 0.281 491 L C -0.323 176.427 176.870 -0.200 0.000 1.004 491 L CA -0.050 54.604 54.840 -0.310 0.000 0.823 491 L CB 0.626 42.536 42.059 -0.247 0.000 1.236 491 L HN 0.561 nan 8.230 nan 0.000 0.415 492 F N 4.662 124.604 119.950 -0.014 0.000 3.027 492 F HA -0.076 4.448 4.527 -0.004 0.000 0.276 492 F C 1.514 177.330 175.800 0.027 0.000 0.967 492 F CA 1.029 59.044 58.000 0.025 0.000 0.929 492 F CB -2.083 36.922 39.000 0.007 0.000 0.873 492 F HN 0.899 nan 8.300 nan 0.000 0.787 493 G N -1.133 107.747 108.800 0.134 0.000 2.184 493 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.264 493 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.264 493 G C 0.280 175.209 174.900 0.048 0.000 0.975 493 G CA 0.430 45.575 45.100 0.076 0.000 0.642 493 G HN 0.392 nan 8.290 nan 0.000 0.536 494 K N 0.756 121.177 120.400 0.035 0.000 2.426 494 K HA 0.485 4.802 4.320 -0.004 0.000 0.254 494 K C -2.798 173.805 176.600 0.005 0.000 0.936 494 K CA -2.123 54.179 56.287 0.026 0.000 0.801 494 K CB 2.945 35.468 32.500 0.038 0.000 1.139 494 K HN 0.074 nan 8.250 nan 0.000 0.424 495 P HA 0.171 nan 4.420 nan 0.000 0.282 495 P C -0.119 177.247 177.300 0.111 0.000 1.274 495 P CA -0.362 62.800 63.100 0.104 0.000 0.770 495 P CB 0.399 32.240 31.700 0.236 0.000 0.867 496 M N 2.432 122.106 119.600 0.123 0.000 2.250 496 M HA 0.441 4.918 4.480 -0.004 0.000 0.344 496 M C -0.828 175.519 176.300 0.078 0.000 1.150 496 M CA -0.441 54.903 55.300 0.073 0.000 1.147 496 M CB 0.609 33.283 32.600 0.123 0.000 1.498 496 M HN -0.068 nan 8.290 nan 0.000 0.461 497 V N 3.747 123.608 119.914 -0.088 0.000 2.357 497 V HA 0.430 4.547 4.120 -0.004 0.000 0.284 497 V C -0.303 175.763 176.094 -0.047 0.000 1.018 497 V CA -0.701 61.541 62.300 -0.096 0.000 0.841 497 V CB 1.293 32.926 31.823 -0.316 0.000 0.991 497 V HN 0.765 nan 8.190 nan 0.000 0.437 498 V N 5.653 125.619 119.914 0.087 0.000 2.384 498 V HA 0.565 4.682 4.120 -0.004 0.000 0.287 498 V C -0.200 175.931 176.094 0.061 0.000 1.020 498 V CA -0.432 61.879 62.300 0.017 0.000 0.850 498 V CB 1.408 33.266 31.823 0.059 0.000 0.987 498 V HN 0.961 nan 8.190 nan 0.000 0.436 499 Q N 2.259 122.028 119.800 -0.051 0.000 2.587 499 Q HA 0.651 4.989 4.340 -0.004 0.000 0.293 499 Q C -1.316 174.604 176.000 -0.133 0.000 1.083 499 Q CA -0.811 54.942 55.803 -0.083 0.000 0.792 499 Q CB 2.415 31.162 28.738 0.015 0.000 1.484 499 Q HN 0.564 nan 8.270 nan 0.000 0.446 500 F N 0.777 120.750 119.950 0.039 0.000 2.410 500 F HA 0.504 5.030 4.527 -0.002 0.000 0.334 500 F C 0.526 176.373 175.800 0.077 0.000 1.134 500 F CA -0.208 57.817 58.000 0.041 0.000 1.227 500 F CB 0.626 39.634 39.000 0.014 0.000 1.194 500 F HN 0.495 nan 8.300 nan 0.000 0.571 501 A N 2.996 126.005 122.820 0.316 0.000 2.299 501 A HA 0.716 5.034 4.320 -0.004 0.000 0.332 501 A C -0.222 177.460 177.584 0.163 0.000 1.131 501 A CA -0.983 51.209 52.037 0.258 0.000 0.844 501 A CB 1.021 20.262 19.000 0.402 0.000 1.251 501 A HN 0.764 nan 8.150 nan 0.000 0.486 502 R N 0.849 121.405 120.500 0.093 0.000 2.577 502 R HA 0.363 4.700 4.340 -0.004 0.000 0.269 502 R C -0.385 175.918 176.300 0.004 0.000 1.084 502 R CA -0.086 56.028 56.100 0.023 0.000 1.163 502 R CB 0.147 30.438 30.300 -0.016 0.000 1.100 502 R HN 0.485 nan 8.270 nan 0.000 0.547 503 S N 0.382 116.071 115.700 -0.018 0.000 2.554 503 S HA 0.027 4.494 4.470 -0.004 0.000 0.290 503 S C 1.369 175.931 174.600 -0.064 0.000 1.309 503 S CA 0.264 58.447 58.200 -0.028 0.000 1.047 503 S CB 0.809 63.990 63.200 -0.032 0.000 0.828 503 S HN 0.718 nan 8.310 nan 0.000 0.509 504 A N 4.072 126.855 122.820 -0.062 0.000 2.015 504 A HA 0.011 4.329 4.320 -0.004 0.000 0.219 504 A C 0.985 178.516 177.584 -0.089 0.000 1.163 504 A CA 1.054 53.031 52.037 -0.100 0.000 0.646 504 A CB 0.019 18.975 19.000 -0.073 0.000 0.806 504 A HN 0.714 nan 8.150 nan 0.000 0.448 505 R N 0.236 120.699 120.500 -0.062 0.000 2.562 505 R HA 0.431 4.768 4.340 -0.004 0.000 0.298 505 R C -2.409 173.861 176.300 -0.050 0.000 0.961 505 R CA -1.774 54.294 56.100 -0.054 0.000 0.881 505 R CB 1.060 31.337 30.300 -0.039 0.000 1.159 505 R HN 0.259 nan 8.270 nan 0.000 0.450 506 P HA 0.000 nan 4.420 nan 0.000 0.216 506 P CA 0.000 63.074 63.100 -0.043 0.000 0.800 506 P CB 0.000 31.674 31.700 -0.043 0.000 0.726