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 3o7x_1_D DATA FIRST_RESID 388 DATA SEQUENCE DCVLDVMHAI YQQNKEHFQD ECTKLLVGNI VITRYNNRTY RIDDVDWNKT DATA SEQUENCE PKDSFTMSDG KEITFLEYYS KNYGITVKEE DQPLLIHRPS ERQDXXXXLL DATA SEQUENCE KGEILLLPEL SFMT 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 388 D HA 0.000 nan 4.640 nan 0.000 0.175 388 D C 0.000 176.308 176.300 0.014 0.000 2.045 388 D CA 0.000 54.007 54.000 0.012 0.000 0.868 388 D CB 0.000 40.809 40.800 0.016 0.000 0.688 389 C N 2.073 121.383 119.300 0.016 0.000 2.262 389 C HA 0.007 4.467 4.460 -0.000 0.000 0.410 389 C C 2.348 177.353 174.990 0.024 0.000 1.495 389 C CA -0.091 58.938 59.018 0.018 0.000 1.410 389 C CB -1.806 25.947 27.740 0.021 0.000 2.542 389 C HN 0.338 nan 8.230 nan 0.000 0.624 390 V N 6.990 126.912 119.914 0.015 0.000 2.418 390 V HA -0.313 3.807 4.120 -0.000 0.000 0.258 390 V C 2.377 178.480 176.094 0.016 0.000 1.088 390 V CA 2.415 64.721 62.300 0.010 0.000 1.091 390 V CB -0.900 30.921 31.823 -0.002 0.000 0.669 390 V HN 0.932 nan 8.190 nan 0.000 0.461 391 L N -0.107 121.135 121.223 0.032 0.000 1.956 391 L HA -0.244 4.096 4.340 -0.000 0.000 0.216 391 L C 2.453 179.415 176.870 0.154 0.000 1.073 391 L CA 2.305 57.188 54.840 0.072 0.000 0.762 391 L CB -0.870 41.263 42.059 0.123 0.000 0.889 391 L HN 0.360 nan 8.230 nan 0.000 0.433 392 D N -0.756 119.729 120.400 0.141 0.000 2.322 392 D HA -0.163 4.477 4.640 -0.000 0.000 0.210 392 D C 1.963 178.329 176.300 0.110 0.000 0.983 392 D CA 0.911 54.988 54.000 0.128 0.000 0.902 392 D CB -0.039 40.797 40.800 0.061 0.000 0.905 392 D HN 0.199 nan 8.370 nan 0.000 0.483 393 V N -0.123 119.835 119.914 0.073 0.000 2.825 393 V HA -0.008 4.112 4.120 -0.000 0.000 0.246 393 V C 2.308 178.425 176.094 0.039 0.000 1.068 393 V CA 0.551 62.881 62.300 0.049 0.000 1.088 393 V CB -0.113 31.725 31.823 0.025 0.000 0.733 393 V HN 0.145 nan 8.190 nan 0.000 0.468 394 M N -0.843 118.762 119.600 0.008 0.000 2.159 394 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 394 M C 2.264 178.532 176.300 -0.053 0.000 1.063 394 M CA 1.604 56.870 55.300 -0.057 0.000 1.110 394 M CB -0.403 32.111 32.600 -0.144 0.000 1.374 394 M HN 0.435 nan 8.290 nan 0.000 0.411 395 H N -0.705 118.390 119.070 0.042 0.000 2.363 395 H HA 0.020 4.576 4.556 -0.000 0.000 0.301 395 H C 2.180 177.580 175.328 0.121 0.000 1.074 395 H CA 1.664 57.769 56.048 0.095 0.000 1.354 395 H CB -0.259 29.538 29.762 0.057 0.000 1.397 395 H HN 0.383 nan 8.280 nan 0.000 0.516 396 A N 1.413 124.346 122.820 0.188 0.000 1.917 396 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 396 A C 2.281 179.912 177.584 0.080 0.000 1.182 396 A CA 1.396 53.498 52.037 0.108 0.000 0.633 396 A CB -0.496 18.545 19.000 0.069 0.000 0.819 396 A HN 0.221 nan 8.150 nan 0.000 0.448 397 I N -1.759 118.856 120.570 0.074 0.000 2.928 397 I HA -0.090 4.080 4.170 -0.000 0.000 0.266 397 I C 2.050 178.211 176.117 0.073 0.000 1.234 397 I CA 0.782 62.111 61.300 0.047 0.000 1.483 397 I CB -1.264 36.752 38.000 0.026 0.000 1.097 397 I HN 0.567 nan 8.210 nan 0.000 0.455 398 Y N 1.969 122.259 120.300 -0.018 0.000 2.138 398 Y HA -0.117 4.433 4.550 -0.000 0.000 0.286 398 Y C 2.553 178.453 175.900 0.001 0.000 1.115 398 Y CA 1.521 59.607 58.100 -0.024 0.000 1.105 398 Y CB -0.321 38.117 38.460 -0.037 0.000 1.004 398 Y HN 0.055 nan 8.280 nan 0.000 0.494 399 Q N 0.310 120.086 119.800 -0.039 0.000 2.368 399 Q HA -0.230 4.110 4.340 -0.000 0.000 0.210 399 Q C 1.868 177.793 176.000 -0.125 0.000 0.982 399 Q CA 1.698 57.420 55.803 -0.135 0.000 0.884 399 Q CB -0.068 28.682 28.738 0.021 0.000 0.933 399 Q HN 0.720 nan 8.270 nan 0.000 0.460 400 Q N -0.759 118.996 119.800 -0.076 0.000 2.302 400 Q HA 0.027 4.367 4.340 -0.000 0.000 0.202 400 Q C 1.125 177.086 176.000 -0.064 0.000 0.936 400 Q CA 0.302 56.073 55.803 -0.054 0.000 0.886 400 Q CB 0.180 28.903 28.738 -0.025 0.000 0.986 400 Q HN 0.374 nan 8.270 nan 0.000 0.487 401 N N 0.408 119.044 118.700 -0.107 0.000 2.398 401 N HA -0.031 4.709 4.740 -0.000 0.000 0.188 401 N C 1.319 176.752 175.510 -0.128 0.000 1.122 401 N CA 0.091 53.087 53.050 -0.091 0.000 0.866 401 N CB 0.336 38.771 38.487 -0.085 0.000 0.970 401 N HN 0.107 nan 8.380 nan 0.000 0.462 402 K N 1.190 121.453 120.400 -0.228 0.000 2.121 402 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 402 K C 1.356 177.886 176.600 -0.116 0.000 1.041 402 K CA 0.564 56.708 56.287 -0.238 0.000 0.969 402 K CB 0.258 32.523 32.500 -0.391 0.000 0.799 402 K HN 0.073 nan 8.250 nan 0.000 0.456 403 E N -0.309 119.816 120.200 -0.126 0.000 2.085 403 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 403 E C 1.933 178.476 176.600 -0.094 0.000 0.994 403 E CA 1.719 58.041 56.400 -0.130 0.000 0.801 403 E CB -0.238 29.415 29.700 -0.080 0.000 0.743 403 E HN 0.445 nan 8.360 nan 0.000 0.453 404 H N -0.175 118.839 119.070 -0.094 0.000 2.423 404 H HA -0.157 4.399 4.556 -0.000 0.000 0.297 404 H C 1.839 177.135 175.328 -0.053 0.000 1.075 404 H CA 1.571 57.581 56.048 -0.063 0.000 1.342 404 H CB -0.144 29.598 29.762 -0.033 0.000 1.395 404 H HN 0.199 nan 8.280 nan 0.000 0.530 405 F N 1.196 121.056 119.950 -0.151 0.000 2.084 405 F HA -0.130 4.397 4.527 -0.000 0.000 0.296 405 F C 2.249 177.864 175.800 -0.308 0.000 1.111 405 F CA 1.755 59.633 58.000 -0.203 0.000 1.224 405 F CB -0.520 38.371 39.000 -0.181 0.000 0.991 405 F HN 0.225 nan 8.300 nan 0.000 0.471 406 Q N 0.037 119.329 119.800 -0.846 0.000 2.050 406 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 406 Q C 1.716 177.432 176.000 -0.473 0.000 0.980 406 Q CA 1.775 56.897 55.803 -1.135 0.000 0.840 406 Q CB -0.425 27.427 28.738 -1.476 0.000 0.898 406 Q HN 0.399 nan 8.270 nan 0.000 0.424 407 D N 0.263 120.453 120.400 -0.350 0.000 2.309 407 D HA -0.155 4.485 4.640 -0.000 0.000 0.212 407 D C 1.384 177.547 176.300 -0.230 0.000 0.968 407 D CA 0.878 54.753 54.000 -0.209 0.000 0.882 407 D CB -0.017 40.676 40.800 -0.178 0.000 0.918 407 D HN 0.365 nan 8.370 nan 0.000 0.503 408 E N -0.754 119.244 120.200 -0.337 0.000 2.276 408 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 408 E C 1.489 177.980 176.600 -0.182 0.000 0.983 408 E CA 0.217 56.449 56.400 -0.280 0.000 0.861 408 E CB 0.185 29.683 29.700 -0.337 0.000 0.817 408 E HN 0.164 nan 8.360 nan 0.000 0.485 409 C N 0.677 119.847 119.300 -0.216 0.000 2.476 409 C HA -0.078 4.382 4.460 -0.000 0.000 0.278 409 C C 2.997 177.976 174.990 -0.018 0.000 1.274 409 C CA 1.542 60.506 59.018 -0.090 0.000 1.713 409 C CB -0.964 26.760 27.740 -0.026 0.000 2.039 409 C HN 0.679 nan 8.230 nan 0.000 0.484 410 T N -0.181 114.392 114.554 0.033 0.000 2.746 410 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 410 T C 1.720 176.412 174.700 -0.014 0.000 1.039 410 T CA 1.730 63.844 62.100 0.024 0.000 1.142 410 T CB -0.451 68.464 68.868 0.078 0.000 0.866 410 T HN 0.565 nan 8.240 nan 0.000 0.444 411 K N 0.419 120.798 120.400 -0.034 0.000 2.519 411 K HA 0.148 4.468 4.320 -0.000 0.000 0.196 411 K C 1.904 178.485 176.600 -0.030 0.000 1.041 411 K CA 0.648 56.913 56.287 -0.036 0.000 0.954 411 K CB -0.188 32.279 32.500 -0.055 0.000 0.774 411 K HN 0.508 nan 8.250 nan 0.000 0.480 412 L N -0.535 120.669 121.223 -0.032 0.000 2.642 412 L HA 0.109 4.449 4.340 -0.000 0.000 0.233 412 L C 1.090 177.948 176.870 -0.021 0.000 1.077 412 L CA 0.062 54.888 54.840 -0.023 0.000 0.879 412 L CB 0.260 42.305 42.059 -0.023 0.000 1.151 412 L HN 0.057 nan 8.230 nan 0.000 0.495 413 L N -0.769 120.437 121.223 -0.027 0.000 2.347 413 L HA 0.245 4.585 4.340 -0.000 0.000 0.196 413 L C 0.855 177.708 176.870 -0.028 0.000 1.072 413 L CA 0.722 55.542 54.840 -0.033 0.000 0.817 413 L CB -0.082 41.944 42.059 -0.056 0.000 1.029 413 L HN -0.235 nan 8.230 nan 0.000 0.478 414 V N 1.499 121.397 119.914 -0.027 0.000 2.555 414 V HA 0.261 4.381 4.120 -0.000 0.000 0.299 414 V C 1.416 177.505 176.094 -0.009 0.000 1.012 414 V CA 1.419 63.709 62.300 -0.017 0.000 1.180 414 V CB -0.304 31.512 31.823 -0.012 0.000 0.887 414 V HN 0.740 nan 8.190 nan 0.000 0.476 415 G N 4.127 112.926 108.800 -0.003 0.000 2.284 415 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 415 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 415 G C 0.204 175.102 174.900 -0.005 0.000 1.009 415 G CA -0.008 45.093 45.100 0.000 0.000 0.625 415 G HN 0.623 nan 8.290 nan 0.000 0.501 416 N N 0.804 119.498 118.700 -0.010 0.000 2.408 416 N HA 0.623 5.363 4.740 -0.000 0.000 0.260 416 N C 0.189 175.689 175.510 -0.017 0.000 1.242 416 N CA -0.203 52.840 53.050 -0.011 0.000 0.959 416 N CB 0.571 39.052 38.487 -0.009 0.000 1.201 416 N HN 0.207 nan 8.380 nan 0.000 0.511 417 I N 1.023 121.582 120.570 -0.018 0.000 2.377 417 I HA 0.356 4.526 4.170 -0.000 0.000 0.293 417 I C -0.018 176.095 176.117 -0.006 0.000 0.987 417 I CA -0.770 60.514 61.300 -0.027 0.000 1.185 417 I CB 0.914 38.889 38.000 -0.042 0.000 1.341 417 I HN 0.150 nan 8.210 nan 0.000 0.455 418 V N 4.871 124.790 119.914 0.009 0.000 3.019 418 V HA 0.637 4.757 4.120 -0.000 0.000 0.317 418 V C -0.221 175.908 176.094 0.059 0.000 1.094 418 V CA -0.888 61.442 62.300 0.050 0.000 1.000 418 V CB 2.542 34.402 31.823 0.062 0.000 1.060 418 V HN 0.476 nan 8.190 nan 0.000 0.443 419 I N 1.346 121.979 120.570 0.105 0.000 2.411 419 I HA 0.341 4.511 4.170 -0.000 0.000 0.284 419 I C 0.351 176.569 176.117 0.168 0.000 1.012 419 I CA -0.438 60.908 61.300 0.077 0.000 1.119 419 I CB 1.881 39.902 38.000 0.035 0.000 1.261 419 I HN 0.785 nan 8.210 nan 0.000 0.448 420 T N 2.378 117.005 114.554 0.121 0.000 2.771 420 T HA 0.150 4.500 4.350 -0.000 0.000 0.277 420 T C 1.154 175.797 174.700 -0.096 0.000 0.919 420 T CA -0.423 61.719 62.100 0.069 0.000 1.163 420 T CB 0.501 69.328 68.868 -0.069 0.000 0.876 420 T HN 0.555 nan 8.240 nan 0.000 0.545 421 R N 1.620 122.205 120.500 0.141 0.000 2.152 421 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 421 R C 1.607 177.904 176.300 -0.006 0.000 1.117 421 R CA 1.397 57.505 56.100 0.014 0.000 0.981 421 R CB -0.271 29.973 30.300 -0.093 0.000 0.870 421 R HN 0.989 nan 8.270 nan 0.000 0.451 422 Y N 0.031 120.354 120.300 0.038 0.000 2.632 422 Y HA 0.024 4.574 4.550 -0.000 0.000 0.301 422 Y C 0.520 176.429 175.900 0.015 0.000 1.172 422 Y CA 0.638 58.739 58.100 0.002 0.000 1.328 422 Y CB -0.180 38.233 38.460 -0.078 0.000 1.016 422 Y HN 0.053 nan 8.280 nan 0.000 0.529 423 N N -1.666 116.777 118.700 -0.428 0.000 2.228 423 N HA -0.006 4.734 4.740 -0.000 0.000 0.237 423 N C -0.492 174.906 175.510 -0.186 0.000 1.382 423 N CA -0.016 52.887 53.050 -0.245 0.000 0.787 423 N CB -1.189 37.139 38.487 -0.264 0.000 1.320 423 N HN 0.128 nan 8.380 nan 0.000 0.507 424 N N 0.347 118.943 118.700 -0.173 0.000 2.650 424 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 424 N C -0.445 174.972 175.510 -0.154 0.000 1.155 424 N CA 0.802 53.773 53.050 -0.132 0.000 0.747 424 N CB -0.542 37.892 38.487 -0.089 0.000 1.132 424 N HN 0.507 nan 8.380 nan 0.000 0.564 425 R N -0.275 120.107 120.500 -0.197 0.000 2.574 425 R HA 0.534 4.874 4.340 -0.000 0.000 0.266 425 R C 0.557 176.625 176.300 -0.386 0.000 1.157 425 R CA -0.046 55.881 56.100 -0.289 0.000 1.187 425 R CB 0.445 30.591 30.300 -0.257 0.000 1.179 425 R HN 0.128 nan 8.270 nan 0.000 0.600 426 T N 0.714 114.833 114.554 -0.725 0.000 3.172 426 T HA 0.561 4.911 4.350 -0.000 0.000 0.320 426 T C -1.779 172.429 174.700 -0.820 0.000 1.085 426 T CA -0.516 61.253 62.100 -0.552 0.000 1.052 426 T CB 0.300 68.990 68.868 -0.297 0.000 1.107 426 T HN 0.347 nan 8.240 nan 0.000 0.458 427 Y N 1.625 121.823 120.300 -0.169 0.000 2.605 427 Y HA 0.676 5.226 4.550 -0.000 0.000 0.343 427 Y C 0.210 175.912 175.900 -0.330 0.000 1.036 427 Y CA -1.325 56.559 58.100 -0.360 0.000 1.065 427 Y CB 1.482 39.733 38.460 -0.348 0.000 1.288 427 Y HN 0.403 nan 8.280 nan 0.000 0.481 428 R N 2.571 122.875 120.500 -0.328 0.000 2.310 428 R HA 0.511 4.851 4.340 -0.000 0.000 0.324 428 R C -1.334 174.946 176.300 -0.035 0.000 0.955 428 R CA -0.455 55.566 56.100 -0.132 0.000 0.830 428 R CB 0.441 30.697 30.300 -0.074 0.000 1.154 428 R HN 0.818 nan 8.270 nan 0.000 0.458 429 I N 4.983 125.550 120.570 -0.005 0.000 2.533 429 I HA -0.057 4.113 4.170 -0.000 0.000 0.284 429 I C 0.533 176.667 176.117 0.027 0.000 1.109 429 I CA 0.201 61.508 61.300 0.012 0.000 1.412 429 I CB 0.860 38.843 38.000 -0.028 0.000 1.396 429 I HN 0.606 nan 8.210 nan 0.000 0.543 430 D N 3.538 123.964 120.400 0.044 0.000 2.380 430 D HA 0.124 4.764 4.640 -0.000 0.000 0.212 430 D C 0.248 176.544 176.300 -0.006 0.000 1.021 430 D CA 0.802 54.820 54.000 0.030 0.000 0.884 430 D CB 0.587 41.414 40.800 0.046 0.000 1.001 430 D HN 0.489 nan 8.370 nan 0.000 0.506 431 D N -0.716 119.664 120.400 -0.033 0.000 2.622 431 D HA 0.262 4.902 4.640 -0.000 0.000 0.255 431 D C -1.344 174.872 176.300 -0.140 0.000 1.246 431 D CA -0.471 53.491 54.000 -0.063 0.000 0.795 431 D CB 3.104 43.874 40.800 -0.049 0.000 1.369 431 D HN -0.341 nan 8.370 nan 0.000 0.425 432 V N 1.618 121.406 119.914 -0.211 0.000 2.540 432 V HA 0.295 4.415 4.120 -0.000 0.000 0.302 432 V C -0.556 175.240 176.094 -0.496 0.000 1.035 432 V CA -0.726 61.297 62.300 -0.461 0.000 0.873 432 V CB 1.809 33.176 31.823 -0.761 0.000 0.992 432 V HN 0.416 nan 8.190 nan 0.000 0.428 433 D N 3.162 123.294 120.400 -0.447 0.000 2.456 433 D HA 0.255 4.895 4.640 -0.000 0.000 0.219 433 D C 0.331 176.460 176.300 -0.286 0.000 1.126 433 D CA -0.312 53.528 54.000 -0.266 0.000 0.890 433 D CB 0.759 41.465 40.800 -0.157 0.000 1.025 433 D HN 0.534 nan 8.370 nan 0.000 0.511 434 W N 2.140 123.417 121.300 -0.039 0.000 2.584 434 W HA 0.025 4.685 4.660 -0.000 0.000 0.264 434 W C 1.498 178.012 176.519 -0.009 0.000 1.264 434 W CA -0.310 57.021 57.345 -0.024 0.000 1.306 434 W CB 0.107 29.557 29.460 -0.017 0.000 1.110 434 W HN 0.328 nan 8.180 nan 0.000 0.606 435 N N 0.302 119.105 118.700 0.171 0.000 2.398 435 N HA 0.038 4.778 4.740 -0.000 0.000 0.188 435 N C 0.110 175.660 175.510 0.067 0.000 1.122 435 N CA 0.664 53.784 53.050 0.116 0.000 0.866 435 N CB 0.026 38.570 38.487 0.095 0.000 0.970 435 N HN 0.165 nan 8.380 nan 0.000 0.462 436 K N -0.580 119.833 120.400 0.022 0.000 2.295 436 K HA 0.510 4.830 4.320 -0.000 0.000 0.239 436 K C -0.623 175.942 176.600 -0.059 0.000 0.991 436 K CA -0.471 55.808 56.287 -0.014 0.000 0.845 436 K CB 2.296 34.767 32.500 -0.050 0.000 1.197 436 K HN -0.218 nan 8.250 nan 0.000 0.441 437 T N 0.406 114.919 114.554 -0.068 0.000 2.889 437 T HA 0.264 4.614 4.350 -0.000 0.000 0.315 437 T C -2.423 172.222 174.700 -0.091 0.000 1.291 437 T CA -1.641 60.412 62.100 -0.078 0.000 1.028 437 T CB 1.380 70.253 68.868 0.009 0.000 1.235 437 T HN 0.177 nan 8.240 nan 0.000 0.491 438 P HA -0.021 nan 4.420 nan 0.000 0.224 438 P C 0.812 178.264 177.300 0.254 0.000 1.142 438 P CA 1.094 64.209 63.100 0.025 0.000 0.778 438 P CB 0.142 31.850 31.700 0.013 0.000 0.764 439 K N -1.282 119.220 120.400 0.170 0.000 2.305 439 K HA 0.000 4.320 4.320 -0.000 0.000 0.199 439 K C 0.559 177.289 176.600 0.217 0.000 1.047 439 K CA 0.269 56.660 56.287 0.173 0.000 0.976 439 K CB -0.219 32.344 32.500 0.105 0.000 0.765 439 K HN 0.207 nan 8.250 nan 0.000 0.474 440 D N 1.164 121.726 120.400 0.271 0.000 2.362 440 D HA 0.011 4.651 4.640 -0.000 0.000 0.238 440 D C 0.248 176.786 176.300 0.396 0.000 1.212 440 D CA 0.378 54.564 54.000 0.310 0.000 0.902 440 D CB 0.876 41.871 40.800 0.325 0.000 1.180 440 D HN 0.073 nan 8.370 nan 0.000 0.445 441 S N -0.572 115.248 115.700 0.200 0.000 2.677 441 S HA 0.823 5.293 4.470 -0.000 0.000 0.304 441 S C -0.600 173.964 174.600 -0.059 0.000 1.108 441 S CA -0.965 57.204 58.200 -0.053 0.000 0.944 441 S CB 1.271 64.390 63.200 -0.134 0.000 1.127 441 S HN 0.431 nan 8.310 nan 0.000 0.511 442 F N -1.570 118.154 119.950 -0.377 0.000 2.611 442 F HA 0.828 5.355 4.527 -0.000 0.000 0.324 442 F C -0.635 175.044 175.800 -0.203 0.000 1.061 442 F CA -0.964 56.866 58.000 -0.283 0.000 0.954 442 F CB 1.146 39.897 39.000 -0.414 0.000 1.301 442 F HN 0.447 nan 8.300 nan 0.000 0.482 443 T N 3.330 117.879 114.554 -0.009 0.000 2.743 443 T HA 0.435 4.785 4.350 -0.000 0.000 0.292 443 T C 0.107 174.806 174.700 -0.001 0.000 0.972 443 T CA -0.449 61.607 62.100 -0.074 0.000 0.967 443 T CB 0.837 69.688 68.868 -0.027 0.000 0.926 443 T HN 0.544 nan 8.240 nan 0.000 0.459 444 M N 1.404 120.961 119.600 -0.072 0.000 1.855 444 M HA 0.153 4.633 4.480 -0.000 0.000 0.221 444 M C 2.361 178.660 176.300 -0.001 0.000 1.275 444 M CA -0.285 55.014 55.300 -0.001 0.000 0.937 444 M CB 0.204 32.787 32.600 -0.028 0.000 1.279 444 M HN 0.735 nan 8.290 nan 0.000 0.490 445 S N 0.229 115.933 115.700 0.007 0.000 2.370 445 S HA -0.182 4.288 4.470 -0.000 0.000 0.226 445 S C 1.118 175.715 174.600 -0.006 0.000 1.033 445 S CA 1.738 59.941 58.200 0.005 0.000 1.011 445 S CB -0.667 62.538 63.200 0.008 0.000 0.852 445 S HN 0.828 nan 8.310 nan 0.000 0.457 446 D N 0.014 120.406 120.400 -0.013 0.000 2.339 446 D HA 0.308 4.948 4.640 -0.000 0.000 0.217 446 D C 1.410 177.696 176.300 -0.024 0.000 1.050 446 D CA 0.691 54.681 54.000 -0.017 0.000 0.856 446 D CB -0.214 40.576 40.800 -0.018 0.000 0.922 446 D HN 0.665 nan 8.370 nan 0.000 0.518 447 G N 0.656 109.438 108.800 -0.031 0.000 2.284 447 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 447 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 447 G C 0.249 175.111 174.900 -0.063 0.000 1.009 447 G CA -0.036 45.041 45.100 -0.038 0.000 0.625 447 G HN 0.561 nan 8.290 nan 0.000 0.501 448 K N 1.926 122.284 120.400 -0.069 0.000 2.504 448 K HA 0.155 4.475 4.320 -0.000 0.000 0.278 448 K C 0.082 176.587 176.600 -0.158 0.000 1.025 448 K CA 0.669 56.898 56.287 -0.096 0.000 1.093 448 K CB 0.081 32.528 32.500 -0.087 0.000 0.873 448 K HN 0.520 nan 8.250 nan 0.000 0.483 449 E N 3.736 123.835 120.200 -0.169 0.000 2.248 449 E HA 0.462 4.812 4.350 -0.000 0.000 0.272 449 E C -0.537 175.874 176.600 -0.316 0.000 1.008 449 E CA -0.785 55.463 56.400 -0.254 0.000 0.856 449 E CB 1.668 31.265 29.700 -0.172 0.000 1.120 449 E HN 0.524 nan 8.360 nan 0.000 0.397 450 I N 0.949 121.212 120.570 -0.512 0.000 2.743 450 I HA 0.135 4.305 4.170 -0.000 0.000 0.292 450 I C -0.645 175.164 176.117 -0.513 0.000 1.343 450 I CA -0.441 60.579 61.300 -0.466 0.000 1.038 450 I CB 2.113 39.825 38.000 -0.480 0.000 1.311 450 I HN 0.621 nan 8.210 nan 0.000 0.426 451 T N 2.554 116.994 114.554 -0.191 0.000 2.913 451 T HA 0.286 4.636 4.350 -0.000 0.000 0.297 451 T C 0.919 175.700 174.700 0.135 0.000 1.029 451 T CA -0.147 61.943 62.100 -0.017 0.000 1.104 451 T CB 0.638 69.567 68.868 0.100 0.000 0.964 451 T HN 0.416 nan 8.240 nan 0.000 0.532 452 F N 0.727 120.884 119.950 0.345 0.000 2.250 452 F HA 0.007 4.534 4.527 -0.000 0.000 0.301 452 F C 2.183 178.293 175.800 0.517 0.000 1.077 452 F CA 0.916 59.231 58.000 0.526 0.000 1.348 452 F CB -0.845 38.400 39.000 0.409 0.000 1.040 452 F HN 0.454 nan 8.300 nan 0.000 0.509 453 L N -0.256 121.248 121.223 0.468 0.000 2.017 453 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 453 L C 2.336 179.369 176.870 0.273 0.000 1.073 453 L CA 1.577 56.605 54.840 0.313 0.000 0.745 453 L CB -0.694 41.482 42.059 0.194 0.000 0.894 453 L HN 0.162 nan 8.230 nan 0.000 0.432 454 E N -0.732 119.596 120.200 0.214 0.000 2.047 454 E HA -0.264 4.086 4.350 -0.000 0.000 0.191 454 E C 2.061 178.755 176.600 0.158 0.000 0.987 454 E CA 1.311 57.794 56.400 0.138 0.000 0.799 454 E CB -0.333 29.408 29.700 0.068 0.000 0.752 454 E HN 0.408 nan 8.360 nan 0.000 0.449 455 Y N 0.325 120.683 120.300 0.096 0.000 2.241 455 Y HA -0.316 4.234 4.550 -0.000 0.000 0.286 455 Y C 1.543 177.452 175.900 0.016 0.000 1.166 455 Y CA 1.611 59.742 58.100 0.052 0.000 1.203 455 Y CB -0.214 38.342 38.460 0.159 0.000 0.977 455 Y HN 0.068 nan 8.280 nan 0.000 0.529 456 Y N -0.796 119.577 120.300 0.123 0.000 2.448 456 Y HA -0.070 4.480 4.550 -0.000 0.000 0.289 456 Y C 2.797 178.716 175.900 0.031 0.000 1.114 456 Y CA 1.018 59.160 58.100 0.069 0.000 1.235 456 Y CB -0.194 38.330 38.460 0.107 0.000 1.045 456 Y HN 0.258 nan 8.280 nan 0.000 0.554 457 S N -0.574 115.217 115.700 0.151 0.000 2.425 457 S HA -0.060 4.410 4.470 -0.000 0.000 0.225 457 S C 1.660 176.265 174.600 0.009 0.000 1.024 457 S CA 0.544 58.795 58.200 0.084 0.000 0.951 457 S CB -0.094 63.153 63.200 0.078 0.000 0.796 457 S HN 0.311 nan 8.310 nan 0.000 0.498 458 K N 1.613 121.984 120.400 -0.048 0.000 2.021 458 K HA 0.159 4.479 4.320 -0.000 0.000 0.205 458 K C 2.048 178.529 176.600 -0.198 0.000 1.047 458 K CA 1.250 57.478 56.287 -0.099 0.000 0.943 458 K CB -0.239 32.209 32.500 -0.088 0.000 0.725 458 K HN 0.422 nan 8.250 nan 0.000 0.439 459 N N -0.629 117.839 118.700 -0.387 0.000 2.354 459 N HA -0.067 4.673 4.740 -0.000 0.000 0.179 459 N C 0.670 175.753 175.510 -0.711 0.000 1.021 459 N CA 0.945 53.606 53.050 -0.649 0.000 0.887 459 N CB 0.283 38.113 38.487 -1.094 0.000 0.974 459 N HN 0.215 nan 8.380 nan 0.000 0.437 460 Y N -1.105 119.111 120.300 -0.139 0.000 2.563 460 Y HA 0.281 4.831 4.550 -0.000 0.000 0.250 460 Y C 1.258 177.158 175.900 0.001 0.000 1.126 460 Y CA -0.243 57.840 58.100 -0.029 0.000 1.231 460 Y CB 1.000 39.459 38.460 -0.001 0.000 1.288 460 Y HN -0.090 nan 8.280 nan 0.000 0.537 461 G N 2.001 110.857 108.800 0.093 0.000 2.305 461 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.287 461 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.287 461 G C -0.205 174.753 174.900 0.096 0.000 1.036 461 G CA 0.312 45.457 45.100 0.074 0.000 0.887 461 G HN 0.371 nan 8.290 nan 0.000 0.505 462 I N 0.654 121.298 120.570 0.123 0.000 2.404 462 I HA 0.317 4.487 4.170 -0.000 0.000 0.293 462 I C 0.252 176.415 176.117 0.076 0.000 0.992 462 I CA -0.643 60.711 61.300 0.089 0.000 1.149 462 I CB 1.926 39.962 38.000 0.060 0.000 1.315 462 I HN 0.038 nan 8.210 nan 0.000 0.446 463 T N 5.565 120.146 114.554 0.045 0.000 2.781 463 T HA 0.259 4.609 4.350 -0.000 0.000 0.305 463 T C 0.042 174.747 174.700 0.009 0.000 1.001 463 T CA -0.428 61.694 62.100 0.038 0.000 0.950 463 T CB 0.890 69.778 68.868 0.033 0.000 0.955 463 T HN 0.167 nan 8.240 nan 0.000 0.471 464 V N 4.970 124.886 119.914 0.003 0.000 2.479 464 V HA 0.062 4.182 4.120 -0.000 0.000 0.281 464 V C 1.219 177.303 176.094 -0.017 0.000 1.031 464 V CA 0.141 62.417 62.300 -0.040 0.000 1.038 464 V CB 0.707 32.496 31.823 -0.057 0.000 0.981 464 V HN 0.753 nan 8.190 nan 0.000 0.478 465 K N 2.831 123.214 120.400 -0.028 0.000 1.991 465 K HA 0.061 4.381 4.320 -0.000 0.000 0.208 465 K C 0.873 177.466 176.600 -0.012 0.000 1.038 465 K CA 0.832 57.111 56.287 -0.013 0.000 0.943 465 K CB 0.014 32.507 32.500 -0.013 0.000 0.736 465 K HN 0.553 nan 8.250 nan 0.000 0.440 466 E N 2.394 122.579 120.200 -0.025 0.000 1.985 466 E HA -0.045 4.305 4.350 -0.000 0.000 0.268 466 E C -0.388 176.201 176.600 -0.018 0.000 1.219 466 E CA 0.292 56.681 56.400 -0.018 0.000 0.942 466 E CB 0.334 30.018 29.700 -0.026 0.000 1.045 466 E HN 0.278 nan 8.360 nan 0.000 0.413 467 E N 1.418 121.620 120.200 0.002 0.000 2.463 467 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 467 E C 0.243 176.852 176.600 0.016 0.000 1.083 467 E CA 0.121 56.529 56.400 0.013 0.000 0.872 467 E CB 0.304 30.022 29.700 0.031 0.000 0.966 467 E HN 0.190 nan 8.360 nan 0.000 0.491 468 D N 0.832 121.241 120.400 0.014 0.000 2.540 468 D HA -0.012 4.628 4.640 -0.000 0.000 0.229 468 D C -0.115 176.210 176.300 0.040 0.000 1.250 468 D CA -0.055 53.965 54.000 0.034 0.000 0.817 468 D CB 0.453 41.281 40.800 0.047 0.000 1.060 468 D HN 0.153 nan 8.370 nan 0.000 0.508 469 Q N 0.224 120.023 119.800 -0.001 0.000 2.312 469 Q HA 0.500 4.840 4.340 -0.000 0.000 0.236 469 Q C -2.382 173.576 176.000 -0.069 0.000 0.965 469 Q CA -1.748 54.044 55.803 -0.018 0.000 0.894 469 Q CB 0.635 29.330 28.738 -0.072 0.000 1.225 469 Q HN -0.071 nan 8.270 nan 0.000 0.478 470 P HA 0.188 nan 4.420 nan 0.000 0.277 470 P C -0.871 176.232 177.300 -0.328 0.000 1.271 470 P CA -0.491 62.456 63.100 -0.255 0.000 0.795 470 P CB 0.589 31.931 31.700 -0.596 0.000 1.101 471 L N 0.434 121.437 121.223 -0.366 0.000 2.307 471 L HA 0.412 4.752 4.340 -0.000 0.000 0.284 471 L C 0.145 176.811 176.870 -0.340 0.000 1.023 471 L CA -0.862 53.765 54.840 -0.355 0.000 0.810 471 L CB 0.656 42.493 42.059 -0.370 0.000 1.231 471 L HN 0.169 nan 8.230 nan 0.000 0.423 472 L N 4.309 125.366 121.223 -0.277 0.000 2.349 472 L HA 0.432 4.772 4.340 -0.000 0.000 0.275 472 L C -0.224 176.547 176.870 -0.165 0.000 1.115 472 L CA -0.156 54.549 54.840 -0.226 0.000 0.820 472 L CB 1.100 43.055 42.059 -0.174 0.000 1.135 472 L HN 0.457 nan 8.230 nan 0.000 0.445 473 I N 2.731 123.224 120.570 -0.129 0.000 2.378 473 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 473 I C -0.264 175.860 176.117 0.011 0.000 0.992 473 I CA -0.424 60.829 61.300 -0.078 0.000 1.154 473 I CB 1.389 39.339 38.000 -0.084 0.000 1.315 473 I HN 0.620 nan 8.210 nan 0.000 0.448 474 H N 7.086 126.098 119.070 -0.096 0.000 2.589 474 H HA 0.457 5.013 4.556 -0.000 0.000 0.335 474 H C -0.941 174.367 175.328 -0.034 0.000 1.019 474 H CA -0.963 55.056 56.048 -0.050 0.000 1.213 474 H CB 1.180 30.922 29.762 -0.034 0.000 1.472 474 H HN 0.555 nan 8.280 nan 0.000 0.508 475 R N 6.174 126.516 120.500 -0.263 0.000 2.198 475 R HA 0.168 4.508 4.340 -0.000 0.000 0.339 475 R C -1.952 174.070 176.300 -0.463 0.000 1.020 475 R CA -1.658 54.260 56.100 -0.303 0.000 0.864 475 R CB 1.292 31.526 30.300 -0.111 0.000 1.105 475 R HN 0.558 nan 8.270 nan 0.000 0.463 476 P HA -0.126 nan 4.420 nan 0.000 0.208 476 P C 0.509 177.753 177.300 -0.093 0.000 1.203 476 P CA 1.126 64.020 63.100 -0.342 0.000 0.920 476 P CB 0.406 31.992 31.700 -0.189 0.000 0.769 477 S N -5.042 110.615 115.700 -0.072 0.000 7.214 477 S HA 0.114 4.584 4.470 -0.000 0.000 0.053 477 S C 0.485 175.069 174.600 -0.026 0.000 1.473 477 S CA 0.317 58.500 58.200 -0.028 0.000 1.050 477 S CB -1.486 61.715 63.200 0.001 0.000 1.190 477 S HN 0.291 nan 8.310 nan 0.000 0.542 478 E N 2.504 122.695 120.200 -0.016 0.000 3.691 478 E HA 0.264 4.614 4.350 -0.000 0.000 0.274 478 E C 0.074 176.664 176.600 -0.015 0.000 0.807 478 E CA 1.453 57.846 56.400 -0.011 0.000 0.979 478 E CB -1.111 28.585 29.700 -0.007 0.000 0.904 478 E HN 0.992 nan 8.360 nan 0.000 0.568 479 R N 0.298 120.792 120.500 -0.010 0.000 2.716 479 R HA 0.789 5.129 4.340 -0.000 0.000 0.271 479 R C -0.197 176.099 176.300 -0.006 0.000 1.028 479 R CA -0.473 55.621 56.100 -0.010 0.000 0.883 479 R CB 1.298 31.590 30.300 -0.012 0.000 1.250 479 R HN 0.787 nan 8.270 nan 0.000 0.465 480 Q N 0.006 119.803 119.800 -0.005 0.000 2.863 480 Q HA 0.419 4.759 4.340 -0.000 0.000 0.323 480 Q C -1.847 174.151 176.000 -0.003 0.000 0.755 480 Q CA 1.184 56.985 55.803 -0.003 0.000 1.032 480 Q CB -0.334 28.403 28.738 -0.002 0.000 1.266 480 Q HN 1.455 nan 8.270 nan 0.000 0.482 487 L N 1.005 122.223 121.223 -0.008 0.000 2.376 487 L HA 0.419 4.759 4.340 -0.000 0.000 0.219 487 L C 1.455 178.321 176.870 -0.006 0.000 1.133 487 L CA 1.537 56.374 54.840 -0.005 0.000 0.816 487 L CB -1.138 40.920 42.059 -0.003 0.000 0.933 487 L HN 1.083 nan 8.230 nan 0.000 0.449 488 K N -0.657 119.735 120.400 -0.013 0.000 2.587 488 K HA 0.651 4.971 4.320 -0.000 0.000 0.256 488 K C 0.200 176.780 176.600 -0.033 0.000 0.974 488 K CA -0.019 56.257 56.287 -0.018 0.000 0.855 488 K CB -0.028 32.464 32.500 -0.014 0.000 1.292 488 K HN 0.091 nan 8.250 nan 0.000 0.444 489 G N 0.767 109.547 108.800 -0.033 0.000 2.631 489 G HA2 0.413 4.373 3.960 -0.000 0.000 0.271 489 G HA3 0.413 4.373 3.960 -0.000 0.000 0.271 489 G C 0.305 175.162 174.900 -0.072 0.000 1.302 489 G CA 0.375 45.449 45.100 -0.044 0.000 1.002 489 G HN 1.078 nan 8.290 nan 0.000 0.519 490 E N -1.900 118.251 120.200 -0.081 0.000 2.359 490 E HA 0.541 4.891 4.350 -0.000 0.000 0.255 490 E C -0.752 175.776 176.600 -0.120 0.000 1.191 490 E CA -0.784 55.545 56.400 -0.118 0.000 0.952 490 E CB 1.273 30.911 29.700 -0.104 0.000 1.152 490 E HN 0.258 nan 8.360 nan 0.000 0.496 491 I N 1.330 121.817 120.570 -0.138 0.000 2.447 491 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 491 I C -1.117 174.916 176.117 -0.140 0.000 1.023 491 I CA -1.020 60.194 61.300 -0.144 0.000 1.083 491 I CB 1.600 39.514 38.000 -0.144 0.000 1.245 491 I HN 0.395 nan 8.210 nan 0.000 0.434 492 L N 7.545 128.688 121.223 -0.134 0.000 2.287 492 L HA 0.582 4.922 4.340 -0.000 0.000 0.287 492 L C -0.347 176.474 176.870 -0.082 0.000 1.022 492 L CA -0.381 54.395 54.840 -0.107 0.000 0.814 492 L CB 1.246 43.280 42.059 -0.042 0.000 1.217 492 L HN 0.449 nan 8.230 nan 0.000 0.420 493 L N 3.993 125.145 121.223 -0.118 0.000 2.342 493 L HA 0.589 4.929 4.340 -0.000 0.000 0.271 493 L C -0.272 176.517 176.870 -0.135 0.000 1.008 493 L CA -0.752 54.047 54.840 -0.068 0.000 0.818 493 L CB 2.262 44.272 42.059 -0.082 0.000 1.296 493 L HN 0.319 nan 8.230 nan 0.000 0.427 494 L N 2.577 123.712 121.223 -0.146 0.000 2.292 494 L HA 0.285 4.625 4.340 -0.000 0.000 0.284 494 L C -1.596 175.155 176.870 -0.200 0.000 1.065 494 L CA -1.644 53.055 54.840 -0.235 0.000 0.806 494 L CB 1.084 42.935 42.059 -0.348 0.000 1.175 494 L HN 0.341 nan 8.230 nan 0.000 0.431 495 P HA -0.208 nan 4.420 nan 0.000 0.217 495 P C 1.289 178.448 177.300 -0.235 0.000 1.148 495 P CA 1.036 64.018 63.100 -0.197 0.000 0.828 495 P CB 0.266 31.860 31.700 -0.176 0.000 0.783 496 E N -0.356 119.710 120.200 -0.224 0.000 2.204 496 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 496 E C 1.294 177.725 176.600 -0.282 0.000 0.990 496 E CA 0.810 57.071 56.400 -0.233 0.000 0.821 496 E CB -0.327 29.263 29.700 -0.184 0.000 0.750 496 E HN 0.231 nan 8.360 nan 0.000 0.477 497 L N 0.216 121.294 121.223 -0.242 0.000 2.693 497 L HA 0.231 4.571 4.340 -0.000 0.000 0.235 497 L C 0.193 177.058 176.870 -0.007 0.000 1.127 497 L CA -0.356 54.427 54.840 -0.094 0.000 0.914 497 L CB 0.892 42.897 42.059 -0.090 0.000 1.193 497 L HN -0.102 nan 8.230 nan 0.000 0.502 498 S N 0.088 115.670 115.700 -0.196 0.000 2.541 498 S HA 0.663 5.133 4.470 -0.000 0.000 0.283 498 S C -0.675 173.723 174.600 -0.337 0.000 1.196 498 S CA -0.324 57.826 58.200 -0.083 0.000 1.062 498 S CB 1.193 64.362 63.200 -0.051 0.000 1.009 498 S HN -0.060 nan 8.310 nan 0.000 0.502 499 F N 1.206 121.165 119.950 0.016 0.000 2.563 499 F HA 0.530 5.057 4.527 -0.000 0.000 0.316 499 F C 0.552 176.350 175.800 -0.003 0.000 1.076 499 F CA -1.058 56.945 58.000 0.005 0.000 0.921 499 F CB 1.152 40.155 39.000 0.005 0.000 1.209 499 F HN 0.287 nan 8.300 nan 0.000 0.462 500 M N 0.572 120.268 119.600 0.160 0.000 2.012 500 M HA 0.358 4.838 4.480 -0.000 0.000 0.248 500 M C 0.154 176.498 176.300 0.074 0.000 1.238 500 M CA -0.102 55.248 55.300 0.082 0.000 0.980 500 M CB 0.910 33.538 32.600 0.047 0.000 1.346 500 M HN 0.601 nan 8.290 nan 0.000 0.511 501 T N 0.000 114.577 114.554 0.038 0.000 3.816 501 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 501 T CA 0.000 62.112 62.100 0.020 0.000 1.349 501 T CB 0.000 68.871 68.868 0.005 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658