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 1w1d_1_A DATA FIRST_RESID 407 DATA SEQUENCE PLGSNIEQYI HDLDSNSFEL DLQFSEDEKR LLLEKQAGGN PWHQFVENNL DATA SEQUENCE ILKMGPVDKR KGLFARRRQL LLTEGPHLYY VDPVNKVLKG EIPWSQELRP DATA SEQUENCE EAKNFKTFFV HTPNRTYYLM DPSGNAHKWC RKIQEVWRQR YQSH 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 407 P HA 0.000 nan 4.420 nan 0.000 0.216 407 P C 0.000 177.294 177.300 -0.009 0.000 1.155 407 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 407 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 408 L N 0.987 122.205 121.223 -0.009 0.000 2.540 408 L HA 0.519 4.863 4.340 0.006 0.000 0.276 408 L C 1.568 178.432 176.870 -0.009 0.000 1.212 408 L CA 1.114 55.947 54.840 -0.011 0.000 0.893 408 L CB -1.103 40.950 42.059 -0.010 0.000 1.138 408 L HN 1.282 nan 8.230 nan 0.000 0.491 409 G N 1.428 110.220 108.800 -0.013 0.000 2.176 409 G HA2 -0.179 3.785 3.960 0.006 0.000 0.253 409 G HA3 -0.179 3.785 3.960 0.006 0.000 0.253 409 G C 1.239 176.132 174.900 -0.012 0.000 0.979 409 G CA 1.240 46.333 45.100 -0.013 0.000 0.641 409 G HN 2.330 nan 8.290 nan 0.000 0.530 410 S N 0.288 115.981 115.700 -0.011 0.000 2.395 410 S HA 0.042 4.516 4.470 0.006 0.000 0.225 410 S C 1.083 175.669 174.600 -0.024 0.000 1.027 410 S CA 1.179 59.379 58.200 -0.001 0.000 0.965 410 S CB -0.227 62.978 63.200 0.009 0.000 0.812 410 S HN 1.699 nan 8.310 nan 0.000 0.482 411 N N 0.824 119.497 118.700 -0.045 0.000 2.691 411 N HA -0.181 4.562 4.740 0.006 0.000 0.277 411 N C 0.091 175.532 175.510 -0.114 0.000 1.029 411 N CA 0.526 53.528 53.050 -0.079 0.000 0.798 411 N CB -1.590 36.842 38.487 -0.093 0.000 0.922 411 N HN 0.514 nan 8.380 nan 0.000 0.562 412 I N 1.347 121.876 120.570 -0.068 0.000 2.567 412 I HA -0.166 4.008 4.170 0.006 0.000 0.257 412 I C 1.633 177.692 176.117 -0.097 0.000 1.184 412 I CA 1.266 62.551 61.300 -0.026 0.000 1.451 412 I CB 0.000 37.994 38.000 -0.010 0.000 1.089 412 I HN 0.414 nan 8.210 nan 0.000 0.441 413 E N 0.227 120.341 120.200 -0.144 0.000 2.401 413 E HA -0.260 4.093 4.350 0.006 0.000 0.199 413 E C 2.034 178.484 176.600 -0.250 0.000 1.023 413 E CA 0.915 57.209 56.400 -0.178 0.000 0.859 413 E CB -0.350 29.262 29.700 -0.147 0.000 0.780 413 E HN 0.715 nan 8.360 nan 0.000 0.523 414 Q N -0.438 119.166 119.800 -0.327 0.000 2.234 414 Q HA -0.225 4.118 4.340 0.006 0.000 0.206 414 Q C 0.908 176.637 176.000 -0.452 0.000 0.980 414 Q CA 1.430 56.988 55.803 -0.409 0.000 0.869 414 Q CB -0.433 27.991 28.738 -0.525 0.000 0.912 414 Q HN 0.424 nan 8.270 nan 0.000 0.436 415 Y N 0.728 120.949 120.300 -0.132 0.000 2.511 415 Y HA 0.334 4.888 4.550 0.007 0.000 0.279 415 Y C 0.601 176.338 175.900 -0.272 0.000 1.157 415 Y CA -0.266 57.789 58.100 -0.076 0.000 1.300 415 Y CB 0.421 38.903 38.460 0.038 0.000 1.052 415 Y HN 0.035 nan 8.280 nan 0.000 0.529 416 I N 0.908 121.243 120.570 -0.392 0.000 2.377 416 I HA 0.229 4.403 4.170 0.006 0.000 0.293 416 I C -0.586 175.141 176.117 -0.650 0.000 0.987 416 I CA -0.632 60.446 61.300 -0.371 0.000 1.185 416 I CB 1.073 38.890 38.000 -0.305 0.000 1.341 416 I HN 0.047 nan 8.210 nan 0.000 0.455 417 H N 4.733 123.863 119.070 0.101 0.000 2.860 417 H HA 0.308 4.868 4.556 0.006 0.000 0.312 417 H C -1.138 174.265 175.328 0.124 0.000 0.995 417 H CA -0.756 55.342 56.048 0.084 0.000 1.311 417 H CB 1.240 31.044 29.762 0.071 0.000 1.478 417 H HN 0.498 nan 8.280 nan 0.000 0.508 418 D N 3.197 123.699 120.400 0.170 0.000 2.304 418 D HA 0.074 4.717 4.640 0.006 0.000 0.250 418 D C 1.265 177.645 176.300 0.132 0.000 1.107 418 D CA -0.272 53.830 54.000 0.170 0.000 0.885 418 D CB 2.445 43.312 40.800 0.111 0.000 1.192 418 D HN 0.481 nan 8.370 nan 0.000 0.436 419 L N 0.961 122.255 121.223 0.118 0.000 2.470 419 L HA 0.149 4.493 4.340 0.006 0.000 0.219 419 L C 1.152 178.066 176.870 0.074 0.000 1.071 419 L CA 0.707 55.589 54.840 0.070 0.000 0.850 419 L CB 0.201 42.278 42.059 0.031 0.000 1.040 419 L HN 0.571 nan 8.230 nan 0.000 0.475 420 D N -2.018 118.441 120.400 0.098 0.000 2.738 420 D HA 0.275 4.919 4.640 0.006 0.000 0.308 420 D C 0.774 177.151 176.300 0.129 0.000 1.311 420 D CA 0.179 54.238 54.000 0.098 0.000 0.799 420 D CB 0.213 41.068 40.800 0.092 0.000 1.332 420 D HN -0.074 nan 8.370 nan 0.000 0.441 421 S N -0.932 114.843 115.700 0.124 0.000 2.419 421 S HA -0.126 4.348 4.470 0.006 0.000 0.233 421 S C 0.988 175.712 174.600 0.206 0.000 1.016 421 S CA 2.188 60.474 58.200 0.143 0.000 0.974 421 S CB -0.353 62.919 63.200 0.121 0.000 0.786 421 S HN 0.935 nan 8.310 nan 0.000 0.492 422 N N 0.172 119.001 118.700 0.215 0.000 2.235 422 N HA 0.284 5.028 4.740 0.006 0.000 0.231 422 N C -0.567 175.058 175.510 0.192 0.000 1.177 422 N CA -0.248 52.967 53.050 0.276 0.000 0.874 422 N CB 0.566 39.224 38.487 0.285 0.000 1.097 422 N HN 0.245 nan 8.380 nan 0.000 0.518 423 S N 0.259 116.068 115.700 0.181 0.000 2.619 423 S HA 0.730 5.203 4.470 0.006 0.000 0.280 423 S C -1.602 173.081 174.600 0.138 0.000 1.150 423 S CA -0.835 57.403 58.200 0.064 0.000 0.978 423 S CB 0.191 63.425 63.200 0.058 0.000 1.041 423 S HN 0.307 nan 8.310 nan 0.000 0.485 424 F N 1.789 121.744 119.950 0.008 0.000 2.711 424 F HA 0.858 5.388 4.527 0.006 0.000 0.313 424 F C -1.138 174.636 175.800 -0.044 0.000 1.141 424 F CA -1.003 56.997 58.000 0.001 0.000 0.941 424 F CB 0.911 39.930 39.000 0.031 0.000 1.349 424 F HN 0.553 nan 8.300 nan 0.000 0.464 425 E N 1.230 121.580 120.200 0.249 0.000 2.383 425 E HA 0.677 5.030 4.350 0.006 0.000 0.275 425 E C -2.205 174.616 176.600 0.369 0.000 0.918 425 E CA -1.139 55.364 56.400 0.172 0.000 0.764 425 E CB 2.690 32.372 29.700 -0.030 0.000 1.252 425 E HN 0.538 nan 8.360 nan 0.000 0.449 426 L N 2.035 123.457 121.223 0.332 0.000 2.317 426 L HA 0.336 4.680 4.340 0.006 0.000 0.281 426 L C -0.357 176.716 176.870 0.338 0.000 1.024 426 L CA -0.521 54.527 54.840 0.345 0.000 0.810 426 L CB 1.283 43.556 42.059 0.356 0.000 1.240 426 L HN 0.549 nan 8.230 nan 0.000 0.427 427 D N 2.781 123.426 120.400 0.409 0.000 2.414 427 D HA 0.117 4.761 4.640 0.006 0.000 0.242 427 D C 0.912 177.375 176.300 0.271 0.000 1.129 427 D CA 0.125 54.328 54.000 0.337 0.000 0.885 427 D CB 1.383 42.453 40.800 0.449 0.000 1.198 427 D HN 0.401 nan 8.370 nan 0.000 0.437 428 L N 1.441 122.693 121.223 0.049 0.000 2.607 428 L HA -0.028 4.316 4.340 0.006 0.000 0.228 428 L C 1.895 178.400 176.870 -0.609 0.000 1.123 428 L CA 0.061 54.755 54.840 -0.244 0.000 0.890 428 L CB -0.066 41.904 42.059 -0.148 0.000 1.103 428 L HN 0.334 nan 8.230 nan 0.000 0.468 429 Q N 1.282 120.851 119.800 -0.386 0.000 2.320 429 Q HA 0.002 4.346 4.340 0.006 0.000 0.201 429 Q C 0.521 176.283 176.000 -0.396 0.000 0.910 429 Q CA -0.309 55.296 55.803 -0.330 0.000 0.946 429 Q CB -0.482 28.196 28.738 -0.101 0.000 1.062 429 Q HN 0.360 nan 8.270 nan 0.000 0.503 430 F N 1.710 121.448 119.950 -0.353 0.000 2.485 430 F HA 0.446 4.976 4.527 0.006 0.000 0.327 430 F C 0.699 176.365 175.800 -0.223 0.000 1.203 430 F CA -0.912 56.801 58.000 -0.479 0.000 1.295 430 F CB -0.116 38.356 39.000 -0.879 0.000 1.191 430 F HN 0.001 nan 8.300 nan 0.000 0.588 431 S N -0.172 115.586 115.700 0.096 0.000 2.645 431 S HA 0.154 4.628 4.470 0.006 0.000 0.266 431 S C 0.989 175.673 174.600 0.140 0.000 1.258 431 S CA -0.066 58.176 58.200 0.070 0.000 0.990 431 S CB 1.161 64.394 63.200 0.054 0.000 0.967 431 S HN 0.915 nan 8.310 nan 0.000 0.556 432 E N 0.588 120.832 120.200 0.072 0.000 2.085 432 E HA -0.250 4.104 4.350 0.006 0.000 0.194 432 E C 0.926 177.564 176.600 0.063 0.000 0.994 432 E CA 1.841 58.284 56.400 0.071 0.000 0.801 432 E CB -0.236 29.484 29.700 0.033 0.000 0.743 432 E HN 0.740 nan 8.360 nan 0.000 0.453 433 D N 0.364 120.792 120.400 0.047 0.000 2.117 433 D HA -0.151 4.493 4.640 0.006 0.000 0.198 433 D C 1.778 178.091 176.300 0.023 0.000 0.982 433 D CA 1.036 55.054 54.000 0.031 0.000 0.828 433 D CB -0.186 40.630 40.800 0.027 0.000 0.967 433 D HN 0.367 nan 8.370 nan 0.000 0.464 434 E N 0.721 120.945 120.200 0.039 0.000 2.110 434 E HA -0.160 4.194 4.350 0.006 0.000 0.193 434 E C 2.023 178.549 176.600 -0.123 0.000 0.988 434 E CA 0.622 57.018 56.400 -0.006 0.000 0.804 434 E CB 0.043 29.759 29.700 0.027 0.000 0.745 434 E HN 0.171 nan 8.360 nan 0.000 0.458 435 K N 1.345 121.711 120.400 -0.056 0.000 2.063 435 K HA -0.225 4.099 4.320 0.006 0.000 0.208 435 K C 2.239 178.785 176.600 -0.090 0.000 1.048 435 K CA 1.338 57.549 56.287 -0.126 0.000 0.928 435 K CB -0.029 32.554 32.500 0.138 0.000 0.713 435 K HN -0.078 nan 8.250 nan 0.000 0.442 436 R N 0.371 120.852 120.500 -0.032 0.000 2.091 436 R HA -0.168 4.176 4.340 0.006 0.000 0.238 436 R C 2.276 178.544 176.300 -0.052 0.000 1.136 436 R CA 1.538 57.622 56.100 -0.027 0.000 0.959 436 R CB -0.249 30.045 30.300 -0.011 0.000 0.856 436 R HN 0.243 nan 8.270 nan 0.000 0.437 437 L N 0.611 121.794 121.223 -0.066 0.000 2.131 437 L HA -0.017 4.326 4.340 0.006 0.000 0.206 437 L C 1.991 178.799 176.870 -0.104 0.000 1.087 437 L CA 1.330 56.128 54.840 -0.071 0.000 0.767 437 L CB -0.189 41.839 42.059 -0.051 0.000 0.917 437 L HN 0.217 nan 8.230 nan 0.000 0.441 438 L N -1.385 119.742 121.223 -0.159 0.000 2.042 438 L HA -0.233 4.110 4.340 0.006 0.000 0.210 438 L C 2.411 179.203 176.870 -0.130 0.000 1.076 438 L CA 0.981 55.704 54.840 -0.194 0.000 0.749 438 L CB -0.620 41.220 42.059 -0.364 0.000 0.893 438 L HN 0.309 nan 8.230 nan 0.000 0.432 439 L N 0.092 121.259 121.223 -0.094 0.000 2.056 439 L HA -0.218 4.126 4.340 0.006 0.000 0.207 439 L C 2.564 179.387 176.870 -0.078 0.000 1.078 439 L CA 1.806 56.625 54.840 -0.036 0.000 0.749 439 L CB -0.596 41.469 42.059 0.009 0.000 0.901 439 L HN 0.348 nan 8.230 nan 0.000 0.433 440 E N -0.416 119.733 120.200 -0.085 0.000 2.077 440 E HA -0.313 4.041 4.350 0.006 0.000 0.193 440 E C 2.244 178.768 176.600 -0.127 0.000 0.989 440 E CA 1.473 57.812 56.400 -0.102 0.000 0.800 440 E CB -0.230 29.425 29.700 -0.075 0.000 0.746 440 E HN 0.526 nan 8.360 nan 0.000 0.452 441 K N 0.557 120.888 120.400 -0.115 0.000 2.032 441 K HA -0.272 4.052 4.320 0.006 0.000 0.209 441 K C 2.419 178.941 176.600 -0.131 0.000 1.048 441 K CA 1.905 58.121 56.287 -0.120 0.000 0.927 441 K CB -0.180 32.246 32.500 -0.123 0.000 0.712 441 K HN 0.210 nan 8.250 nan 0.000 0.441 442 Q N -0.031 119.697 119.800 -0.121 0.000 2.061 442 Q HA -0.184 4.160 4.340 0.006 0.000 0.204 442 Q C 1.896 177.749 176.000 -0.245 0.000 0.984 442 Q CA 1.780 57.532 55.803 -0.084 0.000 0.846 442 Q CB -0.230 28.533 28.738 0.043 0.000 0.902 442 Q HN 0.434 nan 8.270 nan 0.000 0.421 443 A N 0.216 122.744 122.820 -0.486 0.000 1.933 443 A HA -0.115 4.209 4.320 0.006 0.000 0.218 443 A C 2.195 179.548 177.584 -0.385 0.000 1.175 443 A CA 1.658 53.186 52.037 -0.848 0.000 0.628 443 A CB -1.078 17.530 19.000 -0.653 0.000 0.814 443 A HN 0.616 nan 8.150 nan 0.000 0.444 444 G N -1.482 107.177 108.800 -0.234 0.000 2.408 444 G HA2 0.226 4.190 3.960 0.006 0.000 0.215 444 G HA3 0.226 4.190 3.960 0.006 0.000 0.215 444 G C 1.198 176.031 174.900 -0.112 0.000 1.156 444 G CA 1.205 46.218 45.100 -0.146 0.000 0.793 444 G HN 0.835 nan 8.290 nan 0.000 0.535 445 G N -0.960 107.780 108.800 -0.100 0.000 3.146 445 G HA2 0.097 4.061 3.960 0.006 0.000 0.238 445 G HA3 0.097 4.061 3.960 0.006 0.000 0.238 445 G C 0.160 175.047 174.900 -0.021 0.000 1.022 445 G CA -0.251 44.812 45.100 -0.061 0.000 0.880 445 G HN 0.253 nan 8.290 nan 0.000 0.533 446 N N 1.467 120.172 118.700 0.008 0.000 2.426 446 N HA 0.265 5.008 4.740 0.006 0.000 0.257 446 N C -1.555 173.989 175.510 0.056 0.000 1.002 446 N CA -1.819 51.301 53.050 0.116 0.000 0.942 446 N CB 2.629 41.263 38.487 0.246 0.000 1.112 446 N HN -0.117 nan 8.380 nan 0.000 0.499 447 P HA -0.014 nan 4.420 nan 0.000 0.230 447 P C 0.277 177.338 177.300 -0.398 0.000 1.158 447 P CA 0.908 63.810 63.100 -0.331 0.000 0.769 447 P CB -0.032 31.353 31.700 -0.524 0.000 0.807 448 W N -2.030 119.414 121.300 0.239 0.000 3.278 448 W HA 0.191 4.854 4.660 0.005 0.000 0.308 448 W C 2.235 178.871 176.519 0.194 0.000 1.253 448 W CA -0.325 57.231 57.345 0.352 0.000 1.759 448 W CB -1.170 28.491 29.460 0.333 0.000 1.093 448 W HN 0.099 nan 8.180 nan 0.000 0.648 449 H N 2.038 121.185 119.070 0.130 0.000 2.387 449 H HA -0.270 4.290 4.556 0.006 0.000 0.299 449 H C 2.254 177.514 175.328 -0.114 0.000 1.099 449 H CA 2.609 58.676 56.048 0.031 0.000 1.315 449 H CB -0.102 29.653 29.762 -0.012 0.000 1.380 449 H HN 0.349 nan 8.280 nan 0.000 0.513 450 Q N -0.817 118.798 119.800 -0.308 0.000 2.297 450 Q HA -0.167 4.177 4.340 0.006 0.000 0.208 450 Q C 0.921 176.568 176.000 -0.587 0.000 0.981 450 Q CA 1.690 57.172 55.803 -0.534 0.000 0.876 450 Q CB -0.355 27.976 28.738 -0.679 0.000 0.921 450 Q HN 0.507 nan 8.270 nan 0.000 0.446 451 F N 0.623 120.483 119.950 -0.149 0.000 2.746 451 F HA 0.135 4.665 4.527 0.006 0.000 0.297 451 F C 1.543 177.008 175.800 -0.559 0.000 1.113 451 F CA 0.027 57.896 58.000 -0.218 0.000 1.367 451 F CB 0.787 39.752 39.000 -0.058 0.000 1.111 451 F HN 0.085 nan 8.300 nan 0.000 0.590 452 V N -3.015 116.616 119.914 -0.471 0.000 3.214 452 V HA 0.322 4.445 4.120 0.006 0.000 0.330 452 V C 0.196 175.996 176.094 -0.490 0.000 1.403 452 V CA -0.519 61.292 62.300 -0.815 0.000 1.143 452 V CB -0.768 30.837 31.823 -0.364 0.000 1.098 452 V HN 0.406 nan 8.190 nan 0.000 0.463 453 E N 1.150 121.126 120.200 -0.374 0.000 2.476 453 E HA -0.334 4.019 4.350 0.006 0.000 0.251 453 E C 0.637 177.144 176.600 -0.155 0.000 1.130 453 E CA 0.660 56.936 56.400 -0.208 0.000 0.736 453 E CB -1.895 27.733 29.700 -0.119 0.000 1.298 453 E HN 0.821 nan 8.360 nan 0.000 0.400 454 N N -0.149 118.407 118.700 -0.241 0.000 2.753 454 N HA -0.175 4.569 4.740 0.006 0.000 0.251 454 N C -0.993 174.518 175.510 0.001 0.000 1.097 454 N CA 1.276 54.256 53.050 -0.117 0.000 0.786 454 N CB -0.554 37.923 38.487 -0.017 0.000 1.137 454 N HN 0.390 nan 8.380 nan 0.000 0.566 455 N N 0.653 119.347 118.700 -0.010 0.000 2.514 455 N HA 0.178 4.922 4.740 0.006 0.000 0.277 455 N C -0.003 175.587 175.510 0.133 0.000 1.126 455 N CA -0.433 52.668 53.050 0.085 0.000 0.978 455 N CB 0.836 39.404 38.487 0.136 0.000 1.106 455 N HN 0.256 nan 8.380 nan 0.000 0.461 456 L N 3.019 124.332 121.223 0.151 0.000 2.513 456 L HA 0.156 4.500 4.340 0.006 0.000 0.272 456 L C -0.125 176.875 176.870 0.218 0.000 1.187 456 L CA 0.278 55.222 54.840 0.174 0.000 0.895 456 L CB 0.037 42.185 42.059 0.148 0.000 1.147 456 L HN 0.414 nan 8.230 nan 0.000 0.483 457 I N 6.834 127.564 120.570 0.267 0.000 2.379 457 I HA 0.018 4.192 4.170 0.006 0.000 0.290 457 I C 0.912 177.228 176.117 0.332 0.000 1.063 457 I CA 0.047 61.528 61.300 0.301 0.000 1.351 457 I CB 0.609 38.827 38.000 0.364 0.000 1.410 457 I HN 0.724 nan 8.210 nan 0.000 0.505 458 L N 5.538 126.904 121.223 0.238 0.000 2.354 458 L HA 0.236 4.580 4.340 0.006 0.000 0.212 458 L C 0.777 177.705 176.870 0.096 0.000 1.091 458 L CA 0.461 55.432 54.840 0.218 0.000 0.828 458 L CB -0.169 41.995 42.059 0.176 0.000 0.973 458 L HN 0.543 nan 8.230 nan 0.000 0.461 459 K N 1.207 121.575 120.400 -0.053 0.000 2.557 459 K HA 0.527 4.851 4.320 0.006 0.000 0.257 459 K C -1.480 174.906 176.600 -0.357 0.000 0.933 459 K CA -0.533 55.542 56.287 -0.352 0.000 0.820 459 K CB 2.015 34.239 32.500 -0.459 0.000 1.330 459 K HN 0.031 nan 8.250 nan 0.000 0.432 460 M N 0.979 120.221 119.600 -0.596 0.000 2.569 460 M HA 0.853 5.337 4.480 0.006 0.000 0.279 460 M C -0.893 175.330 176.300 -0.128 0.000 1.253 460 M CA -0.529 54.639 55.300 -0.219 0.000 0.867 460 M CB 2.377 34.804 32.600 -0.288 0.000 1.727 460 M HN 0.676 nan 8.290 nan 0.000 0.467 461 G N 0.843 109.744 108.800 0.168 0.000 2.325 461 G HA2 0.515 4.479 3.960 0.006 0.000 0.297 461 G HA3 0.515 4.479 3.960 0.006 0.000 0.297 461 G C -3.674 171.332 174.900 0.177 0.000 1.448 461 G CA -0.845 44.352 45.100 0.163 0.000 0.838 461 G HN 0.556 nan 8.290 nan 0.000 0.579 462 P HA 0.496 nan 4.420 nan 0.000 0.275 462 P C -0.094 177.252 177.300 0.076 0.000 1.227 462 P CA -0.217 62.909 63.100 0.044 0.000 0.781 462 P CB 1.629 33.359 31.700 0.050 0.000 0.906 463 V N -0.902 119.003 119.914 -0.016 0.000 3.114 463 V HA 0.575 4.698 4.120 0.006 0.000 0.308 463 V C -1.046 174.994 176.094 -0.091 0.000 1.168 463 V CA -0.948 61.318 62.300 -0.056 0.000 1.015 463 V CB 2.575 34.290 31.823 -0.179 0.000 1.050 463 V HN 0.290 nan 8.190 nan 0.000 0.433 464 D N 2.422 122.761 120.400 -0.103 0.000 2.373 464 D HA 0.312 4.955 4.640 0.006 0.000 0.227 464 D C -0.585 175.597 176.300 -0.196 0.000 1.091 464 D CA -0.107 53.820 54.000 -0.122 0.000 0.840 464 D CB 2.176 42.922 40.800 -0.089 0.000 1.060 464 D HN 0.726 nan 8.370 nan 0.000 0.502 465 K N 3.062 123.337 120.400 -0.209 0.000 2.262 465 K HA 0.158 4.481 4.320 0.006 0.000 0.282 465 K C -0.085 176.368 176.600 -0.244 0.000 1.066 465 K CA -0.688 55.445 56.287 -0.256 0.000 0.901 465 K CB 0.734 33.054 32.500 -0.299 0.000 1.089 465 K HN 0.101 nan 8.250 nan 0.000 0.476 466 R N 3.253 123.555 120.500 -0.329 0.000 2.389 466 R HA 0.185 4.529 4.340 0.006 0.000 0.295 466 R C -0.597 175.551 176.300 -0.254 0.000 1.075 466 R CA -0.297 55.570 56.100 -0.387 0.000 1.005 466 R CB 0.997 30.785 30.300 -0.853 0.000 0.987 466 R HN 0.455 nan 8.270 nan 0.000 0.452 467 K N 0.794 121.076 120.400 -0.197 0.000 2.575 467 K HA 0.367 4.691 4.320 0.006 0.000 0.255 467 K C -0.337 176.182 176.600 -0.136 0.000 0.953 467 K CA 0.525 56.720 56.287 -0.153 0.000 0.840 467 K CB 1.329 33.752 32.500 -0.130 0.000 1.303 467 K HN 0.702 nan 8.250 nan 0.000 0.438 468 G N 2.638 111.353 108.800 -0.142 0.000 2.562 468 G HA2 -0.309 3.655 3.960 0.006 0.000 0.250 468 G HA3 -0.309 3.655 3.960 0.006 0.000 0.250 468 G C 0.556 175.299 174.900 -0.262 0.000 1.269 468 G CA -0.049 44.955 45.100 -0.162 0.000 0.919 468 G HN 0.548 nan 8.290 nan 0.000 0.574 469 L N -0.283 120.699 121.223 -0.402 0.000 2.217 469 L HA 0.202 4.546 4.340 0.006 0.000 0.211 469 L C 1.767 178.016 176.870 -1.034 0.000 1.107 469 L CA 1.212 55.569 54.840 -0.806 0.000 0.783 469 L CB -0.349 40.970 42.059 -1.234 0.000 0.919 469 L HN 0.396 nan 8.230 nan 0.000 0.442 470 F N -1.720 118.174 119.950 -0.094 0.000 3.255 470 F HA 0.734 5.265 4.527 0.006 0.000 0.204 470 F C 0.215 175.929 175.800 -0.142 0.000 1.613 470 F CA -0.532 57.404 58.000 -0.106 0.000 0.925 470 F CB -0.104 38.851 39.000 -0.075 0.000 1.893 470 F HN -0.319 nan 8.300 nan 0.000 0.306 471 A N -0.510 122.374 122.820 0.106 0.000 2.566 471 A HA 0.802 5.125 4.320 0.006 0.000 0.290 471 A C -1.752 175.820 177.584 -0.020 0.000 1.071 471 A CA -0.849 51.168 52.037 -0.034 0.000 0.658 471 A CB 1.667 20.610 19.000 -0.095 0.000 1.285 471 A HN 0.412 nan 8.150 nan 0.000 0.427 472 R N 0.266 120.732 120.500 -0.058 0.000 2.628 472 R HA 0.497 4.840 4.340 0.006 0.000 0.288 472 R C -0.779 175.487 176.300 -0.057 0.000 0.980 472 R CA -0.914 55.163 56.100 -0.040 0.000 0.891 472 R CB 1.814 32.099 30.300 -0.024 0.000 1.188 472 R HN 0.792 nan 8.270 nan 0.000 0.450 473 R N 2.493 122.973 120.500 -0.034 0.000 2.370 473 R HA 0.186 4.530 4.340 0.006 0.000 0.309 473 R C -0.578 175.705 176.300 -0.028 0.000 1.059 473 R CA 0.401 56.482 56.100 -0.031 0.000 0.981 473 R CB 0.402 30.698 30.300 -0.006 0.000 0.972 473 R HN 0.371 nan 8.270 nan 0.000 0.437 474 R N 3.226 123.693 120.500 -0.055 0.000 2.795 474 R HA 0.233 4.577 4.340 0.006 0.000 0.275 474 R C -0.964 175.264 176.300 -0.119 0.000 0.981 474 R CA -1.242 54.823 56.100 -0.057 0.000 0.917 474 R CB 1.577 31.862 30.300 -0.024 0.000 1.202 474 R HN 0.574 nan 8.270 nan 0.000 0.469 475 Q N 1.605 121.264 119.800 -0.234 0.000 2.295 475 Q HA 0.293 4.637 4.340 0.006 0.000 0.259 475 Q C -1.164 174.697 176.000 -0.232 0.000 0.976 475 Q CA -0.297 55.259 55.803 -0.411 0.000 0.923 475 Q CB 0.672 28.737 28.738 -1.121 0.000 1.185 475 Q HN 0.415 nan 8.270 nan 0.000 0.410 476 L N 5.378 126.534 121.223 -0.112 0.000 2.295 476 L HA 0.559 4.902 4.340 0.006 0.000 0.285 476 L C -1.697 175.267 176.870 0.157 0.000 1.035 476 L CA -0.306 54.529 54.840 -0.010 0.000 0.806 476 L CB 1.129 43.047 42.059 -0.234 0.000 1.214 476 L HN 0.715 nan 8.230 nan 0.000 0.426 477 L N 6.019 127.374 121.223 0.221 0.000 2.372 477 L HA 0.468 4.812 4.340 0.006 0.000 0.273 477 L C -0.904 176.199 176.870 0.389 0.000 0.989 477 L CA -0.436 54.580 54.840 0.294 0.000 0.841 477 L CB 1.649 43.859 42.059 0.250 0.000 1.225 477 L HN 0.464 nan 8.230 nan 0.000 0.414 478 L N 3.832 125.300 121.223 0.409 0.000 2.265 478 L HA 0.733 5.077 4.340 0.006 0.000 0.288 478 L C 0.372 177.411 176.870 0.282 0.000 1.058 478 L CA 0.546 55.616 54.840 0.382 0.000 0.809 478 L CB 1.064 43.382 42.059 0.431 0.000 1.179 478 L HN 0.787 nan 8.230 nan 0.000 0.429 479 T N 0.947 115.663 114.554 0.269 0.000 2.907 479 T HA 0.537 4.891 4.350 0.006 0.000 0.290 479 T C -0.296 174.487 174.700 0.138 0.000 1.066 479 T CA -0.773 61.473 62.100 0.243 0.000 1.012 479 T CB 1.066 70.146 68.868 0.353 0.000 1.184 479 T HN 0.758 nan 8.240 nan 0.000 0.522 480 E N -0.049 120.232 120.200 0.136 0.000 2.438 480 E HA 0.417 4.771 4.350 0.006 0.000 0.261 480 E C 0.938 177.585 176.600 0.078 0.000 1.103 480 E CA -0.002 56.433 56.400 0.059 0.000 0.959 480 E CB -0.184 29.570 29.700 0.089 0.000 0.958 480 E HN 1.221 nan 8.360 nan 0.000 0.447 481 G N 2.224 110.979 108.800 -0.075 0.000 3.532 481 G HA2 -0.138 3.826 3.960 0.006 0.000 0.196 481 G HA3 -0.138 3.826 3.960 0.006 0.000 0.196 481 G C -2.231 172.423 174.900 -0.409 0.000 2.074 481 G CA -0.084 44.920 45.100 -0.161 0.000 1.323 481 G HN 0.713 nan 8.290 nan 0.000 0.439 482 P HA 0.689 nan 4.420 nan 0.000 0.278 482 P C -1.272 175.464 177.300 -0.940 0.000 1.258 482 P CA 0.068 62.678 63.100 -0.817 0.000 0.811 482 P CB 1.286 32.101 31.700 -1.474 0.000 1.063 483 H N -1.181 117.673 119.070 -0.359 0.000 2.821 483 H HA 0.574 5.133 4.556 0.005 0.000 0.373 483 H C -0.756 174.636 175.328 0.107 0.000 1.165 483 H CA -0.566 55.367 56.048 -0.193 0.000 1.154 483 H CB 1.673 31.121 29.762 -0.523 0.000 1.765 483 H HN 0.129 nan 8.280 nan 0.000 0.549 484 L N 3.395 124.795 121.223 0.296 0.000 2.417 484 L HA 0.337 4.680 4.340 0.006 0.000 0.259 484 L C -1.121 175.780 176.870 0.052 0.000 1.023 484 L CA -0.532 54.455 54.840 0.245 0.000 0.901 484 L CB 0.202 42.402 42.059 0.236 0.000 1.227 484 L HN 0.559 nan 8.230 nan 0.000 0.454 485 Y N 2.053 122.456 120.300 0.172 0.000 2.301 485 Y HA 0.415 4.968 4.550 0.005 0.000 0.325 485 Y C -0.116 175.807 175.900 0.039 0.000 1.203 485 Y CA -0.423 57.697 58.100 0.034 0.000 1.255 485 Y CB 0.873 39.356 38.460 0.038 0.000 1.232 485 Y HN 0.358 nan 8.280 nan 0.000 0.501 486 Y N -1.069 119.302 120.300 0.118 0.000 2.442 486 Y HA 0.810 5.365 4.550 0.008 0.000 0.344 486 Y C -1.636 174.232 175.900 -0.053 0.000 0.976 486 Y CA -1.608 56.483 58.100 -0.014 0.000 1.040 486 Y CB 0.717 39.141 38.460 -0.059 0.000 1.228 486 Y HN 0.291 nan 8.280 nan 0.000 0.451 487 V N 2.658 122.553 119.914 -0.031 0.000 2.604 487 V HA 0.250 4.373 4.120 0.006 0.000 0.305 487 V C -0.853 175.185 176.094 -0.094 0.000 1.043 487 V CA -0.799 61.387 62.300 -0.191 0.000 0.888 487 V CB 1.950 33.524 31.823 -0.414 0.000 0.995 487 V HN 0.879 nan 8.190 nan 0.000 0.429 488 D N 6.500 126.866 120.400 -0.057 0.000 2.338 488 D HA 0.189 4.833 4.640 0.006 0.000 0.255 488 D C -1.456 174.891 176.300 0.078 0.000 1.237 488 D CA -1.844 52.166 54.000 0.016 0.000 0.883 488 D CB 1.886 42.703 40.800 0.029 0.000 1.087 488 D HN 0.256 nan 8.370 nan 0.000 0.485 489 P HA -0.051 nan 4.420 nan 0.000 0.236 489 P C 1.198 178.645 177.300 0.244 0.000 1.177 489 P CA 0.141 63.459 63.100 0.362 0.000 0.773 489 P CB 0.701 32.585 31.700 0.308 0.000 0.878 490 V N 0.569 120.567 119.914 0.140 0.000 2.492 490 V HA 0.016 4.140 4.120 0.006 0.000 0.241 490 V C 2.106 178.251 176.094 0.084 0.000 1.041 490 V CA 1.418 63.778 62.300 0.099 0.000 1.057 490 V CB -0.939 30.927 31.823 0.071 0.000 0.711 490 V HN 0.097 nan 8.190 nan 0.000 0.468 491 N N 0.074 118.821 118.700 0.078 0.000 2.422 491 N HA -0.018 4.726 4.740 0.006 0.000 0.181 491 N C -0.069 175.498 175.510 0.094 0.000 1.080 491 N CA 0.165 53.258 53.050 0.071 0.000 0.893 491 N CB 0.098 38.620 38.487 0.058 0.000 0.973 491 N HN 0.261 nan 8.380 nan 0.000 0.456 492 K N 0.322 120.790 120.400 0.113 0.000 3.393 492 K HA -0.115 4.209 4.320 0.006 0.000 0.272 492 K C -1.112 175.612 176.600 0.207 0.000 1.004 492 K CA 0.259 56.656 56.287 0.183 0.000 0.764 492 K CB -2.124 30.518 32.500 0.236 0.000 1.373 492 K HN 0.004 nan 8.250 nan 0.000 0.458 493 V N 0.882 120.795 119.914 -0.000 0.000 2.760 493 V HA 0.334 4.458 4.120 0.006 0.000 0.309 493 V C -0.048 175.958 176.094 -0.147 0.000 1.077 493 V CA -1.200 61.121 62.300 0.036 0.000 0.910 493 V CB 2.199 34.060 31.823 0.064 0.000 1.008 493 V HN 0.367 nan 8.190 nan 0.000 0.424 494 L N 5.647 126.826 121.223 -0.073 0.000 2.462 494 L HA 0.314 4.658 4.340 0.006 0.000 0.272 494 L C 1.101 177.932 176.870 -0.065 0.000 1.166 494 L CA 0.829 55.611 54.840 -0.095 0.000 0.880 494 L CB 0.399 42.487 42.059 0.050 0.000 1.142 494 L HN 0.555 nan 8.230 nan 0.000 0.473 495 K N 3.711 124.037 120.400 -0.123 0.000 2.348 495 K HA 0.499 4.822 4.320 0.006 0.000 0.194 495 K C 0.548 177.019 176.600 -0.216 0.000 1.052 495 K CA 0.636 56.886 56.287 -0.062 0.000 1.004 495 K CB 0.610 33.189 32.500 0.131 0.000 0.873 495 K HN 0.827 nan 8.250 nan 0.000 0.523 496 G N 0.315 108.710 108.800 -0.675 0.000 2.315 496 G HA2 0.238 4.202 3.960 0.006 0.000 0.294 496 G HA3 0.238 4.202 3.960 0.006 0.000 0.294 496 G C -1.846 172.505 174.900 -0.915 0.000 1.300 496 G CA -0.760 43.921 45.100 -0.698 0.000 0.843 496 G HN -0.061 nan 8.290 nan 0.000 0.527 497 E N -0.693 119.281 120.200 -0.377 0.000 2.317 497 E HA 0.483 4.837 4.350 0.006 0.000 0.270 497 E C -0.578 176.028 176.600 0.009 0.000 0.885 497 E CA -0.837 55.469 56.400 -0.158 0.000 0.760 497 E CB 2.784 32.434 29.700 -0.083 0.000 1.227 497 E HN 0.399 nan 8.360 nan 0.000 0.434 498 I N 4.199 124.718 120.570 -0.085 0.000 2.396 498 I HA 0.152 4.326 4.170 0.006 0.000 0.289 498 I C -1.970 174.030 176.117 -0.195 0.000 1.056 498 I CA -1.820 59.241 61.300 -0.398 0.000 1.365 498 I CB 0.365 37.962 38.000 -0.671 0.000 1.407 498 I HN 0.130 nan 8.210 nan 0.000 0.509 499 P HA 0.012 nan 4.420 nan 0.000 0.276 499 P C -1.213 176.071 177.300 -0.026 0.000 1.243 499 P CA -0.193 62.916 63.100 0.015 0.000 0.768 499 P CB 0.359 32.100 31.700 0.068 0.000 0.856 500 W N 2.763 124.065 121.300 0.003 0.000 2.315 500 W HA 0.406 5.069 4.660 0.005 0.000 0.316 500 W C 0.793 177.373 176.519 0.102 0.000 1.211 500 W CA 0.774 58.160 57.345 0.069 0.000 1.201 500 W CB 1.131 30.610 29.460 0.031 0.000 1.184 500 W HN 0.444 nan 8.180 nan 0.000 0.544 501 S N 0.644 116.566 115.700 0.369 0.000 2.636 501 S HA 0.128 4.601 4.470 0.006 0.000 0.268 501 S C 0.260 174.817 174.600 -0.072 0.000 1.159 501 S CA -0.883 57.448 58.200 0.218 0.000 0.815 501 S CB 1.565 64.821 63.200 0.093 0.000 1.130 501 S HN 0.592 nan 8.310 nan 0.000 0.471 502 Q N -0.035 119.434 119.800 -0.550 0.000 2.297 502 Q HA -0.116 4.228 4.340 0.006 0.000 0.208 502 Q C 0.780 176.728 176.000 -0.087 0.000 0.981 502 Q CA 1.961 57.175 55.803 -0.981 0.000 0.876 502 Q CB -0.170 28.187 28.738 -0.635 0.000 0.921 502 Q HN 0.730 nan 8.270 nan 0.000 0.446 503 E N 0.149 120.336 120.200 -0.022 0.000 2.502 503 E HA 0.068 4.422 4.350 0.006 0.000 0.194 503 E C -0.099 176.527 176.600 0.044 0.000 1.062 503 E CA -0.037 56.384 56.400 0.034 0.000 0.867 503 E CB 0.079 29.782 29.700 0.005 0.000 0.888 503 E HN 0.354 nan 8.360 nan 0.000 0.510 504 L N 1.471 122.742 121.223 0.081 0.000 2.453 504 L HA 0.215 4.559 4.340 0.006 0.000 0.272 504 L C -0.031 176.812 176.870 -0.044 0.000 1.182 504 L CA -0.093 54.739 54.840 -0.013 0.000 0.858 504 L CB 0.469 42.418 42.059 -0.184 0.000 1.120 504 L HN -0.058 nan 8.230 nan 0.000 0.474 505 R N 6.724 127.184 120.500 -0.067 0.000 2.510 505 R HA 0.554 4.897 4.340 0.006 0.000 0.287 505 R C -2.918 173.401 176.300 0.032 0.000 1.084 505 R CA -1.455 54.584 56.100 -0.101 0.000 0.934 505 R CB 1.989 32.222 30.300 -0.113 0.000 1.201 505 R HN 0.372 nan 8.270 nan 0.000 0.431 506 P HA 0.240 nan 4.420 nan 0.000 0.282 506 P C -1.446 175.928 177.300 0.123 0.000 1.259 506 P CA -0.327 62.826 63.100 0.088 0.000 0.826 506 P CB 1.576 33.335 31.700 0.097 0.000 1.064 507 E N 0.562 120.856 120.200 0.157 0.000 2.311 507 E HA 0.557 4.911 4.350 0.006 0.000 0.281 507 E C -1.692 174.938 176.600 0.050 0.000 0.905 507 E CA -0.936 55.555 56.400 0.152 0.000 0.778 507 E CB 1.711 31.617 29.700 0.344 0.000 1.240 507 E HN 0.462 nan 8.360 nan 0.000 0.410 508 A N 3.088 125.869 122.820 -0.065 0.000 2.276 508 A HA 0.579 4.903 4.320 0.006 0.000 0.316 508 A C 0.663 178.097 177.584 -0.248 0.000 1.229 508 A CA 0.210 52.104 52.037 -0.239 0.000 0.851 508 A CB 1.229 19.930 19.000 -0.498 0.000 1.165 508 A HN 0.782 nan 8.150 nan 0.000 0.513 509 K N 2.155 122.363 120.400 -0.319 0.000 2.076 509 K HA 0.100 4.424 4.320 0.006 0.000 0.204 509 K C 0.553 177.018 176.600 -0.225 0.000 1.051 509 K CA 1.982 58.140 56.287 -0.216 0.000 0.949 509 K CB -0.609 31.724 32.500 -0.279 0.000 0.726 509 K HN 1.103 nan 8.250 nan 0.000 0.443 510 N N -3.592 114.933 118.700 -0.293 0.000 3.517 510 N HA 0.318 5.062 4.740 0.006 0.000 0.329 510 N C 0.115 175.453 175.510 -0.286 0.000 1.569 510 N CA -0.393 52.454 53.050 -0.339 0.000 0.852 510 N CB -0.245 38.104 38.487 -0.230 0.000 1.955 510 N HN -0.133 nan 8.380 nan 0.000 0.555 511 F N -0.365 119.657 119.950 0.119 0.000 2.558 511 F HA 0.348 4.878 4.527 0.006 0.000 0.298 511 F C 1.362 177.229 175.800 0.111 0.000 1.119 511 F CA 0.617 58.725 58.000 0.180 0.000 1.451 511 F CB -0.094 39.005 39.000 0.167 0.000 1.091 511 F HN 0.377 nan 8.300 nan 0.000 0.563 512 K N -0.997 119.515 120.400 0.186 0.000 2.447 512 K HA 0.233 4.557 4.320 0.006 0.000 0.205 512 K C -0.235 176.418 176.600 0.089 0.000 1.059 512 K CA 0.219 56.599 56.287 0.156 0.000 1.065 512 K CB 0.903 33.487 32.500 0.139 0.000 0.885 512 K HN -0.064 nan 8.250 nan 0.000 0.545 513 T N 1.430 115.987 114.554 0.004 0.000 2.991 513 T HA 0.452 4.806 4.350 0.006 0.000 0.303 513 T C -1.136 173.406 174.700 -0.263 0.000 1.015 513 T CA -0.714 61.297 62.100 -0.149 0.000 1.007 513 T CB 0.755 69.486 68.868 -0.228 0.000 1.034 513 T HN 0.148 nan 8.240 nan 0.000 0.446 514 F N 1.157 120.805 119.950 -0.504 0.000 2.588 514 F HA 0.932 5.463 4.527 0.006 0.000 0.314 514 F C -1.915 173.484 175.800 -0.667 0.000 1.069 514 F CA -1.622 56.023 58.000 -0.592 0.000 0.931 514 F CB 1.125 39.953 39.000 -0.287 0.000 1.260 514 F HN 0.303 nan 8.300 nan 0.000 0.465 515 F N 1.217 121.044 119.950 -0.205 0.000 2.538 515 F HA 0.725 5.255 4.527 0.006 0.000 0.325 515 F C -0.526 175.086 175.800 -0.313 0.000 1.066 515 F CA -1.612 56.144 58.000 -0.407 0.000 0.946 515 F CB 2.092 40.744 39.000 -0.579 0.000 1.199 515 F HN 0.354 nan 8.300 nan 0.000 0.473 516 V N 2.647 122.477 119.914 -0.140 0.000 2.376 516 V HA 0.282 4.405 4.120 0.006 0.000 0.287 516 V C -0.470 175.528 176.094 -0.160 0.000 1.015 516 V CA -0.841 61.383 62.300 -0.125 0.000 0.834 516 V CB 0.788 32.545 31.823 -0.110 0.000 1.001 516 V HN 0.620 nan 8.190 nan 0.000 0.428 517 H N 3.377 122.458 119.070 0.018 0.000 2.690 517 H HA 0.522 5.082 4.556 0.006 0.000 0.314 517 H C 0.454 175.769 175.328 -0.022 0.000 1.069 517 H CA 0.063 56.102 56.048 -0.015 0.000 1.436 517 H CB 1.718 31.445 29.762 -0.058 0.000 1.462 517 H HN 0.748 nan 8.280 nan 0.000 0.511 518 T N -0.273 114.351 114.554 0.118 0.000 2.901 518 T HA 0.250 4.603 4.350 0.006 0.000 0.293 518 T C -2.004 172.728 174.700 0.053 0.000 1.084 518 T CA -2.157 59.986 62.100 0.071 0.000 1.008 518 T CB 2.180 71.106 68.868 0.096 0.000 1.170 518 T HN 0.083 nan 8.240 nan 0.000 0.509 519 P HA -0.030 nan 4.420 nan 0.000 0.216 519 P C 0.829 178.131 177.300 0.004 0.000 1.153 519 P CA 1.074 64.181 63.100 0.012 0.000 0.858 519 P CB 0.062 31.770 31.700 0.013 0.000 0.789 520 N N -1.581 117.126 118.700 0.012 0.000 2.204 520 N HA 0.118 4.862 4.740 0.006 0.000 0.219 520 N C 0.186 175.677 175.510 -0.032 0.000 1.151 520 N CA 0.100 53.145 53.050 -0.008 0.000 0.867 520 N CB 0.933 39.420 38.487 0.000 0.000 1.043 520 N HN 0.139 nan 8.380 nan 0.000 0.516 521 R N -0.367 120.116 120.500 -0.029 0.000 2.633 521 R HA 0.192 4.536 4.340 0.006 0.000 0.255 521 R C -1.700 174.546 176.300 -0.090 0.000 1.106 521 R CA -0.252 55.777 56.100 -0.119 0.000 0.959 521 R CB 0.722 30.880 30.300 -0.237 0.000 1.259 521 R HN -0.189 nan 8.270 nan 0.000 0.453 522 T N 4.090 118.556 114.554 -0.147 0.000 2.749 522 T HA 0.370 4.724 4.350 0.006 0.000 0.287 522 T C -1.065 173.504 174.700 -0.219 0.000 0.970 522 T CA -0.112 61.914 62.100 -0.123 0.000 0.980 522 T CB 0.223 69.018 68.868 -0.123 0.000 0.924 522 T HN 0.260 nan 8.240 nan 0.000 0.456 523 Y N 2.375 122.582 120.300 -0.155 0.000 2.304 523 Y HA 0.388 4.941 4.550 0.006 0.000 0.328 523 Y C -0.146 175.703 175.900 -0.084 0.000 1.123 523 Y CA -0.834 57.179 58.100 -0.146 0.000 1.218 523 Y CB 0.629 38.967 38.460 -0.204 0.000 1.207 523 Y HN 0.526 nan 8.280 nan 0.000 0.495 524 Y N 4.965 125.205 120.300 -0.100 0.000 2.345 524 Y HA 0.507 5.060 4.550 0.006 0.000 0.331 524 Y C -1.931 173.786 175.900 -0.304 0.000 0.959 524 Y CA -2.098 55.962 58.100 -0.066 0.000 1.204 524 Y CB 0.411 38.880 38.460 0.014 0.000 1.135 524 Y HN 0.393 nan 8.280 nan 0.000 0.477 525 L N 7.353 128.427 121.223 -0.247 0.000 2.341 525 L HA 0.533 4.876 4.340 0.006 0.000 0.278 525 L C -0.404 176.221 176.870 -0.408 0.000 1.005 525 L CA -0.816 53.681 54.840 -0.573 0.000 0.818 525 L CB 1.593 42.858 42.059 -1.324 0.000 1.259 525 L HN 0.690 nan 8.230 nan 0.000 0.418 526 M N 2.771 122.239 119.600 -0.219 0.000 2.336 526 M HA 0.338 4.822 4.480 0.006 0.000 0.342 526 M C -0.727 175.578 176.300 0.009 0.000 1.128 526 M CA -0.510 54.751 55.300 -0.065 0.000 1.016 526 M CB 2.070 34.637 32.600 -0.054 0.000 1.665 526 M HN 0.358 nan 8.290 nan 0.000 0.445 527 D N 4.589 125.059 120.400 0.117 0.000 2.438 527 D HA 0.317 4.961 4.640 0.006 0.000 0.257 527 D C -1.956 174.434 176.300 0.150 0.000 1.148 527 D CA -1.953 52.160 54.000 0.188 0.000 0.902 527 D CB 1.399 42.400 40.800 0.336 0.000 1.062 527 D HN 0.208 nan 8.370 nan 0.000 0.518 528 P HA -0.089 nan 4.420 nan 0.000 0.234 528 P C 1.033 178.392 177.300 0.099 0.000 1.167 528 P CA 0.473 63.629 63.100 0.092 0.000 0.763 528 P CB 0.078 31.817 31.700 0.066 0.000 0.835 529 S N -1.124 114.646 115.700 0.116 0.000 2.522 529 S HA 0.166 4.640 4.470 0.006 0.000 0.227 529 S C 1.676 176.336 174.600 0.101 0.000 0.986 529 S CA 0.655 58.916 58.200 0.101 0.000 0.929 529 S CB -1.393 61.870 63.200 0.104 0.000 0.769 529 S HN 0.285 nan 8.310 nan 0.000 0.529 530 G N 1.651 110.536 108.800 0.143 0.000 2.147 530 G HA2 -0.219 3.745 3.960 0.006 0.000 0.244 530 G HA3 -0.219 3.745 3.960 0.006 0.000 0.244 530 G C 0.213 175.230 174.900 0.194 0.000 1.005 530 G CA 0.195 45.399 45.100 0.174 0.000 0.713 530 G HN 0.557 nan 8.290 nan 0.000 0.515 531 N N 0.059 118.875 118.700 0.193 0.000 2.328 531 N HA 0.387 5.131 4.740 0.006 0.000 0.247 531 N C 1.929 177.558 175.510 0.199 0.000 1.165 531 N CA 0.585 53.733 53.050 0.163 0.000 0.873 531 N CB 0.606 39.138 38.487 0.074 0.000 1.125 531 N HN 0.525 nan 8.380 nan 0.000 0.513 532 A N 0.135 123.103 122.820 0.246 0.000 1.978 532 A HA -0.181 4.142 4.320 0.006 0.000 0.220 532 A C 1.628 179.198 177.584 -0.024 0.000 1.170 532 A CA 1.370 53.488 52.037 0.136 0.000 0.636 532 A CB -0.580 18.526 19.000 0.177 0.000 0.810 532 A HN 0.330 nan 8.150 nan 0.000 0.448 533 H N -0.161 118.955 119.070 0.077 0.000 2.421 533 H HA -0.023 4.537 4.556 0.006 0.000 0.298 533 H C 2.002 177.320 175.328 -0.017 0.000 1.087 533 H CA 1.702 57.774 56.048 0.040 0.000 1.330 533 H CB 0.041 29.866 29.762 0.106 0.000 1.388 533 H HN 0.482 nan 8.280 nan 0.000 0.526 534 K N -0.524 119.922 120.400 0.078 0.000 2.097 534 K HA -0.170 4.154 4.320 0.006 0.000 0.205 534 K C 1.681 178.186 176.600 -0.159 0.000 1.050 534 K CA 1.196 57.448 56.287 -0.058 0.000 0.938 534 K CB -0.154 32.269 32.500 -0.129 0.000 0.718 534 K HN 0.370 nan 8.250 nan 0.000 0.442 535 W N 0.771 121.889 121.300 -0.303 0.000 2.379 535 W HA -0.228 4.436 4.660 0.006 0.000 0.307 535 W C 2.652 178.930 176.519 -0.403 0.000 1.200 535 W CA 0.486 57.530 57.345 -0.503 0.000 1.297 535 W CB -0.628 28.087 29.460 -1.242 0.000 1.140 535 W HN 0.166 nan 8.180 nan 0.000 0.507 536 C N 0.919 120.133 119.300 -0.144 0.000 2.413 536 C HA -0.193 4.270 4.460 0.006 0.000 0.276 536 C C 2.759 177.780 174.990 0.052 0.000 1.236 536 C CA 1.338 60.339 59.018 -0.029 0.000 1.735 536 C CB -1.130 26.587 27.740 -0.038 0.000 2.031 536 C HN 0.299 nan 8.230 nan 0.000 0.474 537 R N 0.202 120.731 120.500 0.049 0.000 2.081 537 R HA -0.127 4.217 4.340 0.006 0.000 0.235 537 R C 2.324 178.673 176.300 0.082 0.000 1.131 537 R CA 1.787 57.927 56.100 0.067 0.000 0.960 537 R CB -0.328 30.003 30.300 0.053 0.000 0.856 537 R HN 0.407 nan 8.270 nan 0.000 0.436 538 K N 1.012 121.446 120.400 0.057 0.000 2.062 538 K HA -0.021 4.303 4.320 0.006 0.000 0.205 538 K C 1.771 178.485 176.600 0.190 0.000 1.051 538 K CA 1.151 57.485 56.287 0.078 0.000 0.941 538 K CB -0.104 32.383 32.500 -0.021 0.000 0.719 538 K HN 0.066 nan 8.250 nan 0.000 0.440 539 I N 0.444 121.166 120.570 0.253 0.000 2.226 539 I HA -0.278 3.895 4.170 0.006 0.000 0.245 539 I C 2.331 178.698 176.117 0.416 0.000 1.100 539 I CA 1.202 62.737 61.300 0.392 0.000 1.374 539 I CB -0.221 37.985 38.000 0.343 0.000 1.057 539 I HN 0.262 nan 8.210 nan 0.000 0.413 540 Q N 1.080 121.046 119.800 0.276 0.000 2.119 540 Q HA -0.226 4.118 4.340 0.006 0.000 0.201 540 Q C 1.997 178.192 176.000 0.326 0.000 0.972 540 Q CA 1.624 57.594 55.803 0.278 0.000 0.847 540 Q CB -0.179 28.643 28.738 0.139 0.000 0.903 540 Q HN 0.474 nan 8.270 nan 0.000 0.433 541 E N -1.033 119.305 120.200 0.231 0.000 2.058 541 E HA -0.165 4.188 4.350 0.006 0.000 0.194 541 E C 1.777 178.487 176.600 0.183 0.000 0.997 541 E CA 1.507 58.015 56.400 0.180 0.000 0.801 541 E CB 0.049 29.817 29.700 0.114 0.000 0.746 541 E HN 0.271 nan 8.360 nan 0.000 0.450 542 V N 0.240 120.279 119.914 0.208 0.000 2.343 542 V HA -0.239 3.885 4.120 0.006 0.000 0.247 542 V C 1.920 178.102 176.094 0.145 0.000 1.051 542 V CA 2.067 64.435 62.300 0.114 0.000 1.036 542 V CB -0.695 31.183 31.823 0.091 0.000 0.654 542 V HN 0.531 nan 8.190 nan 0.000 0.451 543 W N 1.033 122.499 121.300 0.276 0.000 2.335 543 W HA -0.204 4.460 4.660 0.007 0.000 0.311 543 W C 2.721 179.387 176.519 0.244 0.000 1.213 543 W CA 1.896 59.498 57.345 0.428 0.000 1.274 543 W CB -0.152 29.606 29.460 0.496 0.000 1.148 543 W HN 0.033 nan 8.180 nan 0.000 0.498 544 R N -0.256 120.551 120.500 0.511 0.000 2.081 544 R HA -0.201 4.143 4.340 0.006 0.000 0.235 544 R C 2.314 178.611 176.300 -0.005 0.000 1.131 544 R CA 1.889 58.167 56.100 0.297 0.000 0.960 544 R CB -0.747 29.731 30.300 0.296 0.000 0.856 544 R HN 0.391 nan 8.270 nan 0.000 0.436 545 Q N -0.218 119.557 119.800 -0.041 0.000 2.167 545 Q HA -0.172 4.172 4.340 0.006 0.000 0.202 545 Q C 2.104 177.941 176.000 -0.272 0.000 0.970 545 Q CA 1.165 56.887 55.803 -0.135 0.000 0.855 545 Q CB -0.040 28.624 28.738 -0.124 0.000 0.911 545 Q HN 0.081 nan 8.270 nan 0.000 0.438 546 R N -0.176 120.058 120.500 -0.443 0.000 2.100 546 R HA -0.091 4.253 4.340 0.006 0.000 0.220 546 R C 0.909 176.695 176.300 -0.856 0.000 1.091 546 R CA 1.501 57.148 56.100 -0.755 0.000 0.986 546 R CB -0.078 29.553 30.300 -1.114 0.000 0.888 546 R HN 0.216 nan 8.270 nan 0.000 0.444 547 Y N -0.524 119.475 120.300 -0.501 0.000 2.430 547 Y HA 0.428 4.981 4.550 0.006 0.000 0.248 547 Y C 0.202 175.868 175.900 -0.389 0.000 1.108 547 Y CA -0.429 57.328 58.100 -0.572 0.000 1.264 547 Y CB 0.486 38.315 38.460 -1.052 0.000 1.172 547 Y HN -0.013 nan 8.280 nan 0.000 0.520 548 Q N -0.413 119.273 119.800 -0.190 0.000 2.297 548 Q HA 0.417 4.760 4.340 0.006 0.000 0.268 548 Q C -0.267 175.698 176.000 -0.058 0.000 1.045 548 Q CA -0.869 54.900 55.803 -0.057 0.000 0.861 548 Q CB 1.970 30.730 28.738 0.037 0.000 1.344 548 Q HN -0.053 nan 8.270 nan 0.000 0.452 549 S N 0.462 116.148 115.700 -0.024 0.000 2.549 549 S HA 0.410 4.884 4.470 0.006 0.000 0.286 549 S C -0.192 174.387 174.600 -0.034 0.000 1.314 549 S CA 0.578 58.760 58.200 -0.030 0.000 1.062 549 S CB -0.118 63.074 63.200 -0.013 0.000 0.865 549 S HN 0.625 nan 8.310 nan 0.000 0.498 550 H N 0.000 119.042 119.070 -0.047 0.000 2.539 550 H HA 0.000 4.560 4.556 0.006 0.000 0.296 550 H CA 0.000 nan 56.048 nan 0.000 1.023 550 H CB 0.000 nan 29.762 nan 0.000 1.292 550 H HN 0.000 nan 8.280 nan 0.000 0.496