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 3d1d_1_F DATA FIRST_RESID 436 DATA SEQUENCE NDLYINWLKS LSFFQTNSSC AEALVKVIPH YHNKLIDFSQ VLQLVFSASE DATA SEQUENCE KFPIQENQPL PEQLMFLSNL EKQTPFAKAV GSSIYKLVTG KNLSLDFASQ DATA SEQUENCE ILKEASILE 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 436 N HA 0.000 nan 4.740 nan 0.000 0.220 436 N C 0.000 175.579 175.510 0.115 0.000 1.280 436 N CA 0.000 53.139 53.050 0.148 0.000 0.885 436 N CB 0.000 38.429 38.487 -0.097 0.000 1.341 437 D N 0.853 121.212 120.400 -0.068 0.000 3.084 437 D HA 0.318 4.958 4.640 0.000 0.000 0.294 437 D C 2.021 178.187 176.300 -0.223 0.000 1.165 437 D CA -0.138 53.802 54.000 -0.100 0.000 1.008 437 D CB 1.053 41.777 40.800 -0.127 0.000 1.266 437 D HN 0.007 nan 8.370 nan 0.000 0.449 438 L N 0.848 121.859 121.223 -0.354 0.000 1.965 438 L HA -0.283 4.057 4.340 0.000 0.000 0.226 438 L C 2.620 179.007 176.870 -0.804 0.000 1.083 438 L CA 1.702 56.147 54.840 -0.658 0.000 0.790 438 L CB -0.375 41.283 42.059 -0.669 0.000 0.898 438 L HN 0.141 nan 8.230 nan 0.000 0.439 439 Y N -0.801 118.995 120.300 -0.841 0.000 2.242 439 Y HA -0.191 4.359 4.550 0.000 0.000 0.291 439 Y C 2.462 178.143 175.900 -0.364 0.000 1.137 439 Y CA 0.416 58.050 58.100 -0.776 0.000 1.181 439 Y CB -0.492 37.311 38.460 -1.095 0.000 0.989 439 Y HN 0.164 nan 8.280 nan 0.000 0.527 440 I N 0.110 120.651 120.570 -0.049 0.000 2.394 440 I HA -0.262 3.908 4.170 0.000 0.000 0.251 440 I C 1.862 177.959 176.117 -0.034 0.000 1.136 440 I CA 1.083 62.425 61.300 0.071 0.000 1.425 440 I CB -0.948 37.131 38.000 0.132 0.000 1.079 440 I HN 0.298 nan 8.210 nan 0.000 0.425 441 N N -0.236 118.399 118.700 -0.108 0.000 2.216 441 N HA -0.177 4.563 4.740 0.000 0.000 0.183 441 N C 1.717 177.234 175.510 0.011 0.000 1.017 441 N CA 0.994 53.995 53.050 -0.082 0.000 0.861 441 N CB -0.103 38.318 38.487 -0.110 0.000 0.986 441 N HN 0.334 nan 8.380 nan 0.000 0.428 442 W N 1.563 122.700 121.300 -0.272 0.000 2.388 442 W HA 0.029 4.689 4.660 0.000 0.000 0.294 442 W C 2.099 178.534 176.519 -0.139 0.000 1.212 442 W CA -0.080 57.031 57.345 -0.391 0.000 1.271 442 W CB -1.201 27.614 29.460 -1.075 0.000 1.126 442 W HN 0.065 nan 8.180 nan 0.000 0.535 443 L N 1.418 122.769 121.223 0.212 0.000 2.187 443 L HA -0.165 4.175 4.340 0.000 0.000 0.213 443 L C 1.905 178.618 176.870 -0.263 0.000 1.100 443 L CA 1.976 56.963 54.840 0.245 0.000 0.765 443 L CB -0.581 41.605 42.059 0.211 0.000 0.904 443 L HN -0.143 nan 8.230 nan 0.000 0.437 444 K N -1.444 118.716 120.400 -0.400 0.000 2.314 444 K HA 0.116 4.437 4.320 0.000 0.000 0.198 444 K C 1.798 178.340 176.600 -0.097 0.000 1.045 444 K CA 0.794 56.731 56.287 -0.583 0.000 0.988 444 K CB 0.105 32.368 32.500 -0.394 0.000 0.783 444 K HN 0.230 nan 8.250 nan 0.000 0.484 445 S N 1.171 116.882 115.700 0.018 0.000 2.555 445 S HA 0.057 4.527 4.470 0.000 0.000 0.230 445 S C 0.511 175.188 174.600 0.128 0.000 0.978 445 S CA 0.400 58.646 58.200 0.078 0.000 0.934 445 S CB -0.110 63.130 63.200 0.067 0.000 0.766 445 S HN 0.176 nan 8.310 nan 0.000 0.533 446 L N 2.451 123.792 121.223 0.197 0.000 2.278 446 L HA 0.190 4.530 4.340 0.000 0.000 0.287 446 L C 1.559 178.624 176.870 0.325 0.000 1.072 446 L CA -0.564 54.444 54.840 0.281 0.000 0.819 446 L CB 0.940 43.242 42.059 0.405 0.000 1.176 446 L HN 0.194 nan 8.230 nan 0.000 0.435 447 S N 3.062 118.914 115.700 0.252 0.000 2.387 447 S HA -0.294 4.176 4.470 0.000 0.000 0.230 447 S C 1.691 176.496 174.600 0.341 0.000 1.035 447 S CA 1.124 59.476 58.200 0.254 0.000 1.014 447 S CB -0.530 62.787 63.200 0.196 0.000 0.836 447 S HN 0.671 nan 8.310 nan 0.000 0.466 448 F N 1.838 121.929 119.950 0.237 0.000 2.269 448 F HA 0.084 4.612 4.527 0.000 0.000 0.301 448 F C 1.753 177.753 175.800 0.333 0.000 1.082 448 F CA 0.323 58.499 58.000 0.293 0.000 1.360 448 F CB -0.638 38.485 39.000 0.206 0.000 1.041 448 F HN 0.259 nan 8.300 nan 0.000 0.512 449 F N 1.149 121.173 119.950 0.123 0.000 2.128 449 F HA -0.116 4.411 4.527 0.000 0.000 0.295 449 F C 2.344 178.150 175.800 0.009 0.000 1.100 449 F CA 1.726 59.754 58.000 0.047 0.000 1.260 449 F CB -0.657 38.446 39.000 0.172 0.000 1.009 449 F HN 0.012 nan 8.300 nan 0.000 0.476 450 Q N -0.515 119.493 119.800 0.347 0.000 2.119 450 Q HA -0.147 4.193 4.340 0.000 0.000 0.201 450 Q C 1.989 178.037 176.000 0.080 0.000 0.972 450 Q CA 2.025 57.969 55.803 0.234 0.000 0.847 450 Q CB -0.696 28.189 28.738 0.246 0.000 0.903 450 Q HN 0.536 nan 8.270 nan 0.000 0.433 451 T N -2.141 112.459 114.554 0.078 0.000 3.085 451 T HA 0.005 4.355 4.350 0.000 0.000 0.263 451 T C 0.335 175.014 174.700 -0.035 0.000 1.127 451 T CA 0.294 62.428 62.100 0.056 0.000 1.103 451 T CB -0.108 68.847 68.868 0.145 0.000 0.921 451 T HN 0.055 nan 8.240 nan 0.000 0.510 452 N N 1.946 120.551 118.700 -0.159 0.000 2.707 452 N HA 0.341 5.081 4.740 0.000 0.000 0.235 452 N C 1.135 176.494 175.510 -0.252 0.000 1.028 452 N CA -0.097 52.821 53.050 -0.219 0.000 0.906 452 N CB 1.479 39.753 38.487 -0.355 0.000 1.131 452 N HN 0.271 nan 8.380 nan 0.000 0.509 453 S N 0.137 115.746 115.700 -0.152 0.000 2.402 453 S HA -0.236 4.234 4.470 0.000 0.000 0.233 453 S C 1.708 176.211 174.600 -0.162 0.000 1.030 453 S CA 1.339 59.459 58.200 -0.134 0.000 1.003 453 S CB -0.270 62.888 63.200 -0.070 0.000 0.813 453 S HN 0.374 nan 8.310 nan 0.000 0.477 454 S N 1.125 116.737 115.700 -0.146 0.000 2.387 454 S HA -0.152 4.319 4.470 0.000 0.000 0.230 454 S C 2.046 176.545 174.600 -0.169 0.000 1.035 454 S CA 1.431 59.559 58.200 -0.121 0.000 1.014 454 S CB -0.987 62.163 63.200 -0.084 0.000 0.836 454 S HN 0.776 nan 8.310 nan 0.000 0.466 455 C N 1.459 120.577 119.300 -0.303 0.000 2.475 455 C HA 0.228 4.688 4.460 0.000 0.000 0.279 455 C C 3.069 177.753 174.990 -0.509 0.000 1.322 455 C CA -0.012 58.749 59.018 -0.428 0.000 1.734 455 C CB -1.568 25.773 27.740 -0.664 0.000 2.005 455 C HN 0.676 nan 8.230 nan 0.000 0.495 456 A N 1.473 123.944 122.820 -0.582 0.000 1.873 456 A HA -0.255 4.065 4.320 0.000 0.000 0.218 456 A C 1.960 179.520 177.584 -0.039 0.000 1.193 456 A CA 2.086 53.977 52.037 -0.243 0.000 0.629 456 A CB -0.709 18.225 19.000 -0.109 0.000 0.826 456 A HN 0.709 nan 8.150 nan 0.000 0.447 457 E N -0.209 119.949 120.200 -0.069 0.000 2.110 457 E HA -0.092 4.258 4.350 0.000 0.000 0.193 457 E C 2.292 178.885 176.600 -0.013 0.000 0.988 457 E CA 0.964 57.350 56.400 -0.024 0.000 0.804 457 E CB -0.346 29.335 29.700 -0.032 0.000 0.745 457 E HN 0.631 nan 8.360 nan 0.000 0.458 458 A N 1.422 124.218 122.820 -0.040 0.000 1.858 458 A HA -0.190 4.130 4.320 0.000 0.000 0.216 458 A C 2.209 179.799 177.584 0.010 0.000 1.190 458 A CA 1.254 53.278 52.037 -0.021 0.000 0.617 458 A CB -0.716 18.255 19.000 -0.048 0.000 0.827 458 A HN 0.235 nan 8.150 nan 0.000 0.443 459 L N -0.126 121.120 121.223 0.040 0.000 2.079 459 L HA -0.135 4.206 4.340 0.000 0.000 0.210 459 L C 2.410 179.318 176.870 0.064 0.000 1.081 459 L CA 1.701 56.593 54.840 0.088 0.000 0.752 459 L CB -0.500 41.707 42.059 0.247 0.000 0.896 459 L HN 0.171 nan 8.230 nan 0.000 0.433 460 V N -0.186 119.767 119.914 0.066 0.000 2.233 460 V HA -0.347 3.773 4.120 0.000 0.000 0.247 460 V C 2.337 178.441 176.094 0.017 0.000 1.050 460 V CA 2.366 64.694 62.300 0.046 0.000 1.010 460 V CB -0.527 31.322 31.823 0.042 0.000 0.637 460 V HN 0.498 nan 8.190 nan 0.000 0.444 461 K N -0.801 119.610 120.400 0.019 0.000 2.525 461 K HA 0.051 4.372 4.320 0.000 0.000 0.192 461 K C 1.423 178.043 176.600 0.034 0.000 1.029 461 K CA 0.435 56.733 56.287 0.019 0.000 1.029 461 K CB 0.229 32.750 32.500 0.035 0.000 0.814 461 K HN 0.355 nan 8.250 nan 0.000 0.503 462 V N 0.211 120.144 119.914 0.032 0.000 3.307 462 V HA 0.018 4.138 4.120 0.000 0.000 0.244 462 V C 1.736 177.843 176.094 0.022 0.000 1.196 462 V CA 0.121 62.473 62.300 0.085 0.000 1.132 462 V CB 0.074 31.934 31.823 0.062 0.000 0.875 462 V HN 0.235 nan 8.190 nan 0.000 0.468 463 I N 1.219 121.764 120.570 -0.042 0.000 2.399 463 I HA -0.184 3.986 4.170 0.000 0.000 0.254 463 I C -0.435 175.517 176.117 -0.274 0.000 1.146 463 I CA 1.660 62.878 61.300 -0.137 0.000 1.412 463 I CB -0.437 37.481 38.000 -0.136 0.000 1.076 463 I HN 0.327 nan 8.210 nan 0.000 0.432 464 P HA -0.183 nan 4.420 nan 0.000 0.215 464 P C 1.270 178.459 177.300 -0.185 0.000 1.153 464 P CA 1.542 64.509 63.100 -0.222 0.000 0.853 464 P CB -0.227 31.270 31.700 -0.339 0.000 0.788 465 H N -2.803 116.284 119.070 0.029 0.000 2.491 465 H HA -0.112 4.444 4.556 0.000 0.000 0.290 465 H C 1.871 177.253 175.328 0.089 0.000 1.050 465 H CA 0.999 57.078 56.048 0.052 0.000 1.309 465 H CB -0.867 28.923 29.762 0.048 0.000 1.392 465 H HN 0.242 nan 8.280 nan 0.000 0.554 466 Y N 1.443 121.749 120.300 0.010 0.000 2.263 466 Y HA -0.119 4.431 4.550 0.000 0.000 0.292 466 Y C 2.073 178.009 175.900 0.060 0.000 1.130 466 Y CA 1.268 59.371 58.100 0.005 0.000 1.179 466 Y CB -0.434 37.982 38.460 -0.073 0.000 0.998 466 Y HN 0.244 nan 8.280 nan 0.000 0.532 467 H N -1.166 117.867 119.070 -0.063 0.000 2.529 467 H HA 0.019 4.575 4.556 0.000 0.000 0.277 467 H C 0.672 175.936 175.328 -0.107 0.000 0.999 467 H CA 0.579 56.529 56.048 -0.162 0.000 1.256 467 H CB 0.209 29.924 29.762 -0.078 0.000 1.402 467 H HN 0.231 nan 8.280 nan 0.000 0.566 468 N N 0.814 119.556 118.700 0.069 0.000 2.251 468 N HA -0.019 4.721 4.740 0.000 0.000 0.217 468 N C -0.041 175.496 175.510 0.045 0.000 1.124 468 N CA 0.141 53.223 53.050 0.054 0.000 0.843 468 N CB 0.665 39.198 38.487 0.076 0.000 1.024 468 N HN 0.115 nan 8.380 nan 0.000 0.501 469 K N -0.203 120.209 120.400 0.020 0.000 3.130 469 K HA -0.185 4.135 4.320 0.000 0.000 0.282 469 K C 0.949 177.585 176.600 0.060 0.000 1.145 469 K CA 0.444 56.744 56.287 0.022 0.000 0.831 469 K CB -2.150 30.349 32.500 -0.001 0.000 1.226 469 K HN 0.360 nan 8.250 nan 0.000 0.478 470 L N -0.234 121.044 121.223 0.093 0.000 2.270 470 L HA 0.162 4.502 4.340 0.000 0.000 0.210 470 L C 1.444 178.364 176.870 0.083 0.000 1.104 470 L CA 0.780 55.667 54.840 0.079 0.000 0.804 470 L CB -0.139 41.971 42.059 0.085 0.000 0.937 470 L HN 0.337 nan 8.230 nan 0.000 0.450 471 I N -3.142 117.511 120.570 0.138 0.000 2.969 471 I HA 0.480 4.650 4.170 0.000 0.000 0.307 471 I C -1.384 174.886 176.117 0.256 0.000 1.149 471 I CA -1.136 60.255 61.300 0.152 0.000 1.008 471 I CB 2.132 40.212 38.000 0.133 0.000 1.232 471 I HN -0.112 nan 8.210 nan 0.000 0.435 472 D N 2.540 123.073 120.400 0.222 0.000 2.437 472 D HA 0.262 4.902 4.640 0.000 0.000 0.259 472 D C 0.608 177.055 176.300 0.245 0.000 1.118 472 D CA -0.639 53.549 54.000 0.314 0.000 1.017 472 D CB 0.870 41.801 40.800 0.218 0.000 1.120 472 D HN 0.551 nan 8.370 nan 0.000 0.541 473 F N 0.600 120.612 119.950 0.104 0.000 2.126 473 F HA -0.197 4.330 4.527 0.000 0.000 0.299 473 F C 2.207 177.979 175.800 -0.046 0.000 1.096 473 F CA 1.589 59.506 58.000 -0.137 0.000 1.255 473 F CB -0.500 38.511 39.000 0.018 0.000 0.997 473 F HN 0.311 nan 8.300 nan 0.000 0.479 474 S N -0.083 115.596 115.700 -0.036 0.000 2.359 474 S HA -0.267 4.203 4.470 0.000 0.000 0.224 474 S C 1.866 176.378 174.600 -0.147 0.000 1.035 474 S CA 1.661 59.801 58.200 -0.100 0.000 1.018 474 S CB -0.423 62.799 63.200 0.036 0.000 0.876 474 S HN 0.551 nan 8.310 nan 0.000 0.448 475 Q N 0.230 119.982 119.800 -0.080 0.000 2.167 475 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 475 Q C 2.259 178.180 176.000 -0.131 0.000 0.970 475 Q CA 1.069 56.833 55.803 -0.064 0.000 0.855 475 Q CB -0.311 28.424 28.738 -0.005 0.000 0.911 475 Q HN 0.351 nan 8.270 nan 0.000 0.438 476 V N 1.285 121.066 119.914 -0.223 0.000 2.261 476 V HA -0.274 3.846 4.120 0.000 0.000 0.246 476 V C 2.214 178.077 176.094 -0.386 0.000 1.047 476 V CA 1.613 63.736 62.300 -0.296 0.000 1.015 476 V CB -0.545 31.010 31.823 -0.446 0.000 0.642 476 V HN 0.348 nan 8.190 nan 0.000 0.446 477 L N -0.528 120.352 121.223 -0.572 0.000 1.989 477 L HA -0.286 4.054 4.340 0.000 0.000 0.211 477 L C 2.685 179.365 176.870 -0.316 0.000 1.071 477 L CA 2.240 56.726 54.840 -0.590 0.000 0.749 477 L CB -0.759 40.986 42.059 -0.522 0.000 0.890 477 L HN 0.402 nan 8.230 nan 0.000 0.431 478 Q N 0.289 120.006 119.800 -0.137 0.000 2.096 478 Q HA -0.255 4.085 4.340 0.000 0.000 0.208 478 Q C 2.342 178.336 176.000 -0.010 0.000 0.993 478 Q CA 1.885 57.684 55.803 -0.007 0.000 0.862 478 Q CB -0.131 28.603 28.738 -0.007 0.000 0.915 478 Q HN 0.500 nan 8.270 nan 0.000 0.416 479 L N -0.535 120.648 121.223 -0.066 0.000 2.056 479 L HA -0.162 4.178 4.340 0.000 0.000 0.207 479 L C 2.393 179.231 176.870 -0.054 0.000 1.078 479 L CA 0.680 55.494 54.840 -0.043 0.000 0.749 479 L CB -0.326 41.708 42.059 -0.043 0.000 0.901 479 L HN 0.133 nan 8.230 nan 0.000 0.433 480 V N -0.888 118.937 119.914 -0.148 0.000 2.427 480 V HA -0.224 3.896 4.120 0.000 0.000 0.248 480 V C 2.119 178.175 176.094 -0.065 0.000 1.051 480 V CA 1.546 63.745 62.300 -0.168 0.000 1.048 480 V CB -0.520 31.139 31.823 -0.273 0.000 0.666 480 V HN 0.240 nan 8.190 nan 0.000 0.456 481 F N 1.021 120.988 119.950 0.028 0.000 2.661 481 F HA -0.001 4.527 4.527 0.000 0.000 0.298 481 F C 2.551 178.393 175.800 0.070 0.000 1.137 481 F CA 0.768 58.813 58.000 0.075 0.000 1.454 481 F CB -1.004 38.069 39.000 0.121 0.000 1.103 481 F HN 0.290 nan 8.300 nan 0.000 0.577 482 S N -0.607 115.213 115.700 0.200 0.000 2.561 482 S HA 0.121 4.592 4.470 0.000 0.000 0.225 482 S C 1.968 176.636 174.600 0.114 0.000 0.977 482 S CA 0.548 58.829 58.200 0.135 0.000 0.926 482 S CB -0.365 62.881 63.200 0.077 0.000 0.769 482 S HN 0.166 nan 8.310 nan 0.000 0.533 483 A N 1.936 124.817 122.820 0.102 0.000 2.044 483 A HA 0.346 4.666 4.320 0.000 0.000 0.213 483 A C 1.451 179.074 177.584 0.065 0.000 1.169 483 A CA 0.423 52.491 52.037 0.052 0.000 0.724 483 A CB -0.780 18.216 19.000 -0.007 0.000 0.840 483 A HN 0.704 nan 8.150 nan 0.000 0.463 484 S N -0.267 115.513 115.700 0.133 0.000 2.563 484 S HA 0.151 4.622 4.470 0.000 0.000 0.269 484 S C 0.299 175.036 174.600 0.230 0.000 1.364 484 S CA 0.772 59.069 58.200 0.162 0.000 1.010 484 S CB 0.784 64.193 63.200 0.349 0.000 0.877 484 S HN 0.505 nan 8.310 nan 0.000 0.549 485 E N -0.369 119.926 120.200 0.158 0.000 2.626 485 E HA 0.117 4.467 4.350 0.000 0.000 0.194 485 E C -0.758 175.642 176.600 -0.332 0.000 0.950 485 E CA -0.149 56.220 56.400 -0.051 0.000 1.583 485 E CB 0.413 30.074 29.700 -0.065 0.000 1.881 485 E HN 0.584 nan 8.360 nan 0.000 0.979 486 K N 1.592 121.898 120.400 -0.156 0.000 2.334 486 K HA 0.435 4.756 4.320 0.000 0.000 0.265 486 K C -1.232 175.323 176.600 -0.076 0.000 1.039 486 K CA -0.400 55.758 56.287 -0.214 0.000 0.920 486 K CB 0.558 33.016 32.500 -0.071 0.000 1.160 486 K HN -0.033 nan 8.250 nan 0.000 0.451 487 F N -0.119 119.744 119.950 -0.144 0.000 2.725 487 F HA 0.358 4.885 4.527 0.000 0.000 0.311 487 F C -2.978 172.534 175.800 -0.480 0.000 1.121 487 F CA -2.772 54.921 58.000 -0.512 0.000 0.978 487 F CB 0.044 38.716 39.000 -0.546 0.000 1.274 487 F HN 0.208 nan 8.300 nan 0.000 0.440 488 P HA 0.259 nan 4.420 nan 0.000 0.264 488 P C -0.231 177.061 177.300 -0.014 0.000 1.193 488 P CA 0.329 63.310 63.100 -0.197 0.000 0.763 488 P CB 1.121 32.705 31.700 -0.193 0.000 0.810 489 I N 1.974 122.523 120.570 -0.034 0.000 3.078 489 I HA 0.397 4.567 4.170 0.000 0.000 0.318 489 I C 0.498 176.609 176.117 -0.010 0.000 1.016 489 I CA -0.502 60.807 61.300 0.014 0.000 1.130 489 I CB 0.894 38.873 38.000 -0.035 0.000 1.397 489 I HN 0.398 nan 8.210 nan 0.000 0.570 490 Q N 1.852 121.645 119.800 -0.011 0.000 2.795 490 Q HA 0.175 4.516 4.340 0.000 0.000 0.225 490 Q C -1.831 174.153 176.000 -0.027 0.000 0.967 490 Q CA -0.495 55.294 55.803 -0.023 0.000 1.105 490 Q CB 1.228 29.951 28.738 -0.026 0.000 1.759 490 Q HN 0.569 nan 8.270 nan 0.000 0.514 491 E N 2.048 122.233 120.200 -0.024 0.000 2.313 491 E HA 0.294 4.644 4.350 0.000 0.000 0.272 491 E C -0.669 175.917 176.600 -0.024 0.000 1.038 491 E CA -0.663 55.722 56.400 -0.025 0.000 0.863 491 E CB 0.535 30.222 29.700 -0.021 0.000 1.060 491 E HN 0.640 nan 8.360 nan 0.000 0.402 492 N N 2.512 121.197 118.700 -0.026 0.000 2.691 492 N HA -0.243 4.498 4.740 0.000 0.000 0.277 492 N C -1.198 174.302 175.510 -0.018 0.000 1.029 492 N CA 0.628 53.665 53.050 -0.021 0.000 0.798 492 N CB -1.045 37.434 38.487 -0.014 0.000 0.922 492 N HN 0.443 nan 8.380 nan 0.000 0.562 493 Q N 0.479 120.264 119.800 -0.025 0.000 2.313 493 Q HA 0.232 4.572 4.340 0.000 0.000 0.266 493 Q C -2.011 173.987 176.000 -0.003 0.000 0.989 493 Q CA -1.510 54.282 55.803 -0.018 0.000 0.890 493 Q CB 0.474 29.192 28.738 -0.033 0.000 1.200 493 Q HN 0.266 nan 8.270 nan 0.000 0.396 494 P HA -0.173 nan 4.420 nan 0.000 0.263 494 P C 0.203 177.516 177.300 0.023 0.000 1.168 494 P CA 0.028 63.134 63.100 0.011 0.000 0.759 494 P CB 0.481 32.187 31.700 0.010 0.000 0.782 495 L N 7.750 128.987 121.223 0.024 0.000 2.042 495 L HA -0.082 4.258 4.340 0.000 0.000 0.210 495 L C -0.875 176.016 176.870 0.035 0.000 1.076 495 L CA 2.397 57.258 54.840 0.034 0.000 0.749 495 L CB -2.043 40.032 42.059 0.027 0.000 0.893 495 L HN 0.399 nan 8.230 nan 0.000 0.432 496 P HA -0.166 nan 4.420 nan 0.000 0.216 496 P C 1.327 178.647 177.300 0.034 0.000 1.153 496 P CA 1.479 64.593 63.100 0.024 0.000 0.858 496 P CB 0.098 31.808 31.700 0.017 0.000 0.789 497 E N -0.859 119.363 120.200 0.038 0.000 2.072 497 E HA -0.183 4.168 4.350 0.000 0.000 0.191 497 E C 2.233 178.883 176.600 0.083 0.000 0.985 497 E CA 1.030 57.461 56.400 0.051 0.000 0.801 497 E CB -0.646 29.076 29.700 0.037 0.000 0.750 497 E HN 0.245 nan 8.360 nan 0.000 0.452 498 Q N -0.012 119.836 119.800 0.081 0.000 2.135 498 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 498 Q C 2.332 178.392 176.000 0.101 0.000 0.981 498 Q CA 1.011 56.888 55.803 0.123 0.000 0.856 498 Q CB -0.171 28.648 28.738 0.135 0.000 0.902 498 Q HN 0.381 nan 8.270 nan 0.000 0.425 499 L N -0.480 120.780 121.223 0.061 0.000 2.072 499 L HA -0.128 4.212 4.340 0.000 0.000 0.205 499 L C 2.477 179.357 176.870 0.016 0.000 1.079 499 L CA 0.695 55.550 54.840 0.026 0.000 0.752 499 L CB -0.342 41.726 42.059 0.016 0.000 0.906 499 L HN 0.217 nan 8.230 nan 0.000 0.436 500 M N -0.391 119.232 119.600 0.037 0.000 2.108 500 M HA -0.263 4.217 4.480 0.000 0.000 0.261 500 M C 2.063 178.375 176.300 0.019 0.000 1.066 500 M CA 1.933 57.246 55.300 0.022 0.000 1.107 500 M CB -0.396 32.227 32.600 0.038 0.000 1.356 500 M HN 0.148 nan 8.290 nan 0.000 0.406 501 F N 0.080 119.982 119.950 -0.079 0.000 2.051 501 F HA -0.163 4.364 4.527 0.000 0.000 0.296 501 F C 1.694 177.389 175.800 -0.175 0.000 1.122 501 F CA 1.841 59.774 58.000 -0.113 0.000 1.201 501 F CB -0.485 38.454 39.000 -0.101 0.000 0.978 501 F HN 0.089 nan 8.300 nan 0.000 0.472 502 L N -0.583 120.572 121.223 -0.115 0.000 2.127 502 L HA -0.248 4.092 4.340 0.000 0.000 0.211 502 L C 2.736 179.463 176.870 -0.240 0.000 1.089 502 L CA 1.497 56.180 54.840 -0.262 0.000 0.757 502 L CB -1.025 40.919 42.059 -0.193 0.000 0.899 502 L HN 0.267 nan 8.230 nan 0.000 0.434 503 S N -0.087 115.516 115.700 -0.162 0.000 2.368 503 S HA -0.195 4.276 4.470 0.000 0.000 0.225 503 S C 1.912 176.409 174.600 -0.172 0.000 1.030 503 S CA 1.447 59.568 58.200 -0.132 0.000 0.999 503 S CB -0.213 62.938 63.200 -0.082 0.000 0.844 503 S HN 0.435 nan 8.310 nan 0.000 0.459 504 N N 0.765 119.325 118.700 -0.233 0.000 2.216 504 N HA -0.049 4.692 4.740 0.000 0.000 0.183 504 N C 1.799 177.115 175.510 -0.325 0.000 1.017 504 N CA 1.078 53.976 53.050 -0.254 0.000 0.861 504 N CB -0.339 37.988 38.487 -0.266 0.000 0.986 504 N HN 0.401 nan 8.380 nan 0.000 0.428 505 L N 2.226 123.157 121.223 -0.487 0.000 2.017 505 L HA -0.151 4.189 4.340 0.000 0.000 0.208 505 L C 2.265 178.984 176.870 -0.250 0.000 1.073 505 L CA 1.875 56.441 54.840 -0.457 0.000 0.745 505 L CB -0.870 40.836 42.059 -0.588 0.000 0.894 505 L HN 0.038 nan 8.230 nan 0.000 0.432 506 E N 0.433 120.508 120.200 -0.209 0.000 2.147 506 E HA -0.272 4.079 4.350 0.000 0.000 0.199 506 E C 1.794 178.335 176.600 -0.098 0.000 1.005 506 E CA 1.909 58.233 56.400 -0.127 0.000 0.810 506 E CB -0.213 29.422 29.700 -0.107 0.000 0.736 506 E HN 0.596 nan 8.360 nan 0.000 0.460 507 K N -0.013 120.320 120.400 -0.111 0.000 2.404 507 K HA 0.070 4.390 4.320 0.000 0.000 0.194 507 K C 0.478 177.034 176.600 -0.073 0.000 1.023 507 K CA -0.202 56.037 56.287 -0.080 0.000 1.094 507 K CB 0.318 32.772 32.500 -0.077 0.000 0.841 507 K HN 0.124 nan 8.250 nan 0.000 0.523 508 Q N 1.395 121.139 119.800 -0.094 0.000 2.584 508 Q HA 0.027 4.367 4.340 0.000 0.000 0.218 508 Q C 0.640 176.623 176.000 -0.028 0.000 1.079 508 Q CA 0.495 56.253 55.803 -0.075 0.000 1.008 508 Q CB 0.434 29.109 28.738 -0.105 0.000 1.267 508 Q HN 0.246 nan 8.270 nan 0.000 0.586 509 T N -2.731 111.821 114.554 -0.004 0.000 2.874 509 T HA 0.253 4.603 4.350 0.000 0.000 0.281 509 T C -1.853 172.897 174.700 0.083 0.000 0.994 509 T CA -1.685 60.442 62.100 0.046 0.000 1.015 509 T CB 0.576 69.480 68.868 0.059 0.000 1.028 509 T HN 0.186 nan 8.240 nan 0.000 0.523 510 P HA -0.236 nan 4.420 nan 0.000 0.208 510 P C 1.231 178.657 177.300 0.209 0.000 0.999 510 P CA 1.192 64.419 63.100 0.213 0.000 0.988 510 P CB -0.240 31.651 31.700 0.318 0.000 0.745 511 F N 0.006 119.969 119.950 0.021 0.000 2.063 511 F HA -0.306 4.221 4.527 0.000 0.000 0.298 511 F C 2.181 177.986 175.800 0.007 0.000 1.109 511 F CA 2.159 60.065 58.000 -0.157 0.000 1.212 511 F CB -1.219 37.565 39.000 -0.362 0.000 0.973 511 F HN -0.091 nan 8.300 nan 0.000 0.480 512 A N 0.018 122.773 122.820 -0.108 0.000 1.883 512 A HA -0.291 4.029 4.320 0.000 0.000 0.217 512 A C 2.330 179.803 177.584 -0.185 0.000 1.186 512 A CA 2.127 54.036 52.037 -0.213 0.000 0.624 512 A CB -1.022 17.932 19.000 -0.076 0.000 0.822 512 A HN 0.525 nan 8.150 nan 0.000 0.444 513 K N -0.453 119.892 120.400 -0.092 0.000 2.063 513 K HA -0.127 4.194 4.320 0.000 0.000 0.208 513 K C 2.172 178.746 176.600 -0.043 0.000 1.048 513 K CA 1.328 57.574 56.287 -0.068 0.000 0.928 513 K CB -0.360 32.127 32.500 -0.021 0.000 0.713 513 K HN 0.389 nan 8.250 nan 0.000 0.442 514 A N 0.508 123.317 122.820 -0.019 0.000 1.865 514 A HA -0.144 4.176 4.320 0.000 0.000 0.217 514 A C 2.259 179.834 177.584 -0.016 0.000 1.191 514 A CA 1.876 53.934 52.037 0.034 0.000 0.623 514 A CB -0.786 18.319 19.000 0.175 0.000 0.826 514 A HN 0.180 nan 8.150 nan 0.000 0.444 515 V N -0.094 119.728 119.914 -0.154 0.000 2.343 515 V HA -0.176 3.944 4.120 0.000 0.000 0.247 515 V C 2.817 178.915 176.094 0.006 0.000 1.051 515 V CA 1.974 64.238 62.300 -0.060 0.000 1.036 515 V CB -1.474 30.181 31.823 -0.279 0.000 0.654 515 V HN 0.636 nan 8.190 nan 0.000 0.451 516 G N 0.401 109.179 108.800 -0.036 0.000 2.446 516 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 516 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 516 G C 1.840 176.829 174.900 0.148 0.000 1.168 516 G CA 1.403 46.534 45.100 0.051 0.000 0.771 516 G HN 0.644 nan 8.290 nan 0.000 0.551 517 S N 0.496 116.254 115.700 0.097 0.000 2.423 517 S HA -0.032 4.438 4.470 0.000 0.000 0.231 517 S C 2.420 177.116 174.600 0.160 0.000 1.014 517 S CA 1.527 59.818 58.200 0.151 0.000 0.965 517 S CB -0.184 63.068 63.200 0.087 0.000 0.785 517 S HN 0.265 nan 8.310 nan 0.000 0.495 518 S N 2.236 118.013 115.700 0.129 0.000 2.345 518 S HA 0.102 4.572 4.470 0.000 0.000 0.220 518 S C 1.799 176.450 174.600 0.085 0.000 1.031 518 S CA 0.955 59.248 58.200 0.156 0.000 0.996 518 S CB -0.423 62.952 63.200 0.292 0.000 0.882 518 S HN 0.353 nan 8.310 nan 0.000 0.445 519 I N 0.819 121.374 120.570 -0.025 0.000 2.335 519 I HA -0.153 4.017 4.170 0.000 0.000 0.251 519 I C 2.078 178.102 176.117 -0.156 0.000 1.129 519 I CA 1.339 62.491 61.300 -0.246 0.000 1.402 519 I CB -1.091 36.704 38.000 -0.342 0.000 1.069 519 I HN 0.317 nan 8.210 nan 0.000 0.424 520 Y N 2.204 122.443 120.300 -0.102 0.000 2.497 520 Y HA -0.169 4.381 4.550 0.000 0.000 0.292 520 Y C 2.269 178.110 175.900 -0.098 0.000 1.137 520 Y CA 1.285 59.325 58.100 -0.099 0.000 1.285 520 Y CB -0.033 38.470 38.460 0.071 0.000 0.991 520 Y HN 0.035 nan 8.280 nan 0.000 0.556 521 K N -0.041 120.288 120.400 -0.119 0.000 2.217 521 K HA -0.034 4.286 4.320 0.000 0.000 0.202 521 K C 1.992 178.465 176.600 -0.212 0.000 1.051 521 K CA 0.810 57.010 56.287 -0.146 0.000 0.952 521 K CB -0.350 32.135 32.500 -0.026 0.000 0.736 521 K HN 0.413 nan 8.250 nan 0.000 0.453 522 L N 0.510 121.585 121.223 -0.247 0.000 2.109 522 L HA -0.116 4.224 4.340 0.000 0.000 0.207 522 L C 2.328 178.977 176.870 -0.369 0.000 1.086 522 L CA 0.496 55.154 54.840 -0.304 0.000 0.760 522 L CB -0.464 41.321 42.059 -0.458 0.000 0.910 522 L HN -0.142 nan 8.230 nan 0.000 0.437 523 V N 0.124 119.763 119.914 -0.458 0.000 2.223 523 V HA -0.310 3.810 4.120 0.000 0.000 0.244 523 V C 2.744 178.589 176.094 -0.416 0.000 1.045 523 V CA 2.598 64.612 62.300 -0.476 0.000 1.000 523 V CB -1.097 30.328 31.823 -0.664 0.000 0.635 523 V HN 0.644 nan 8.190 nan 0.000 0.445 524 T N -1.548 112.676 114.554 -0.550 0.000 2.867 524 T HA -0.040 4.310 4.350 0.000 0.000 0.268 524 T C 1.820 176.395 174.700 -0.207 0.000 1.057 524 T CA 1.471 63.350 62.100 -0.369 0.000 1.136 524 T CB -0.542 68.087 68.868 -0.399 0.000 0.874 524 T HN 0.510 nan 8.240 nan 0.000 0.466 525 G N 1.076 109.763 108.800 -0.189 0.000 2.459 525 G HA2 0.129 4.089 3.960 0.000 0.000 0.213 525 G HA3 0.129 4.089 3.960 0.000 0.000 0.213 525 G C 1.355 176.220 174.900 -0.058 0.000 1.155 525 G CA -0.157 44.883 45.100 -0.101 0.000 0.811 525 G HN 0.518 nan 8.290 nan 0.000 0.534 526 K N -0.085 120.281 120.400 -0.057 0.000 2.506 526 K HA 0.228 4.548 4.320 0.000 0.000 0.204 526 K C 0.146 176.777 176.600 0.051 0.000 1.045 526 K CA -0.251 56.058 56.287 0.037 0.000 1.074 526 K CB 0.271 32.869 32.500 0.163 0.000 0.842 526 K HN 0.260 nan 8.250 nan 0.000 0.514 527 N N 1.514 120.188 118.700 -0.044 0.000 2.747 527 N HA -0.192 4.548 4.740 0.000 0.000 0.249 527 N C -0.562 174.933 175.510 -0.025 0.000 1.107 527 N CA -0.007 53.015 53.050 -0.046 0.000 0.707 527 N CB -1.028 37.452 38.487 -0.011 0.000 1.054 527 N HN 0.271 nan 8.380 nan 0.000 0.555 528 L N 1.041 122.192 121.223 -0.121 0.000 2.513 528 L HA 0.096 4.436 4.340 0.000 0.000 0.272 528 L C 0.739 177.519 176.870 -0.149 0.000 1.187 528 L CA 0.184 54.900 54.840 -0.208 0.000 0.895 528 L CB 0.660 42.303 42.059 -0.693 0.000 1.147 528 L HN 0.127 nan 8.230 nan 0.000 0.483 529 S N 3.728 119.397 115.700 -0.051 0.000 2.575 529 S HA -0.062 4.409 4.470 0.000 0.000 0.295 529 S C 1.082 175.647 174.600 -0.059 0.000 1.267 529 S CA -0.508 57.673 58.200 -0.031 0.000 1.074 529 S CB 0.441 63.651 63.200 0.016 0.000 0.829 529 S HN 0.663 nan 8.310 nan 0.000 0.497 530 L N 5.070 126.229 121.223 -0.106 0.000 2.079 530 L HA -0.076 4.264 4.340 0.000 0.000 0.210 530 L C 1.773 178.569 176.870 -0.124 0.000 1.081 530 L CA 2.029 56.758 54.840 -0.185 0.000 0.752 530 L CB -0.681 41.298 42.059 -0.134 0.000 0.896 530 L HN 0.687 nan 8.230 nan 0.000 0.433 531 D N -1.593 118.795 120.400 -0.020 0.000 2.183 531 D HA -0.196 4.444 4.640 0.000 0.000 0.203 531 D C 1.992 178.307 176.300 0.025 0.000 0.969 531 D CA 1.005 55.016 54.000 0.019 0.000 0.842 531 D CB -0.188 40.636 40.800 0.041 0.000 0.957 531 D HN 0.379 nan 8.370 nan 0.000 0.484 532 F N 1.758 121.644 119.950 -0.107 0.000 2.206 532 F HA -0.003 4.524 4.527 0.000 0.000 0.298 532 F C 2.212 177.897 175.800 -0.192 0.000 1.090 532 F CA 1.091 59.015 58.000 -0.127 0.000 1.323 532 F CB -0.116 38.801 39.000 -0.139 0.000 1.028 532 F HN -0.076 nan 8.300 nan 0.000 0.492 533 A N -0.880 121.820 122.820 -0.199 0.000 1.902 533 A HA -0.158 4.162 4.320 0.000 0.000 0.217 533 A C 2.387 179.904 177.584 -0.112 0.000 1.181 533 A CA 1.884 53.734 52.037 -0.311 0.000 0.623 533 A CB -1.287 17.432 19.000 -0.467 0.000 0.818 533 A HN 0.379 nan 8.150 nan 0.000 0.443 534 S N -0.706 114.995 115.700 0.002 0.000 2.399 534 S HA -0.185 4.286 4.470 0.000 0.000 0.231 534 S C 2.138 176.729 174.600 -0.015 0.000 1.022 534 S CA 1.488 59.791 58.200 0.171 0.000 0.983 534 S CB -0.267 63.025 63.200 0.154 0.000 0.803 534 S HN 0.694 nan 8.310 nan 0.000 0.480 535 Q N 0.248 119.955 119.800 -0.155 0.000 2.046 535 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 535 Q C 2.076 177.936 176.000 -0.233 0.000 0.975 535 Q CA 1.102 56.782 55.803 -0.204 0.000 0.836 535 Q CB -0.220 28.339 28.738 -0.299 0.000 0.896 535 Q HN 0.463 nan 8.270 nan 0.000 0.428 536 I N 0.683 121.029 120.570 -0.373 0.000 2.264 536 I HA -0.245 3.925 4.170 0.000 0.000 0.248 536 I C 2.324 178.369 176.117 -0.119 0.000 1.111 536 I CA 0.997 62.139 61.300 -0.265 0.000 1.382 536 I CB -1.084 36.697 38.000 -0.365 0.000 1.060 536 I HN 0.247 nan 8.210 nan 0.000 0.418 537 L N 1.109 122.278 121.223 -0.090 0.000 2.005 537 L HA -0.181 4.159 4.340 0.000 0.000 0.207 537 L C 2.657 179.484 176.870 -0.072 0.000 1.072 537 L CA 1.937 56.737 54.840 -0.066 0.000 0.744 537 L CB -0.762 41.273 42.059 -0.041 0.000 0.895 537 L HN 0.115 nan 8.230 nan 0.000 0.433 538 K N -0.501 119.860 120.400 -0.066 0.000 2.020 538 K HA -0.301 4.019 4.320 0.000 0.000 0.212 538 K C 2.167 178.732 176.600 -0.058 0.000 1.050 538 K CA 2.171 58.422 56.287 -0.061 0.000 0.929 538 K CB -0.308 32.162 32.500 -0.051 0.000 0.714 538 K HN 0.487 nan 8.250 nan 0.000 0.443 539 E N -0.299 119.869 120.200 -0.052 0.000 2.070 539 E HA -0.246 4.104 4.350 0.000 0.000 0.197 539 E C 1.788 178.373 176.600 -0.025 0.000 1.004 539 E CA 1.357 57.736 56.400 -0.035 0.000 0.805 539 E CB -0.211 29.479 29.700 -0.016 0.000 0.744 539 E HN 0.458 nan 8.360 nan 0.000 0.451 540 A N 0.334 123.159 122.820 0.009 0.000 1.972 540 A HA -0.188 4.132 4.320 0.000 0.000 0.219 540 A C 2.287 179.883 177.584 0.019 0.000 1.169 540 A CA 1.881 53.975 52.037 0.094 0.000 0.635 540 A CB -0.717 18.291 19.000 0.013 0.000 0.810 540 A HN 0.350 nan 8.150 nan 0.000 0.446 541 S N -0.180 115.489 115.700 -0.051 0.000 2.345 541 S HA -0.105 4.365 4.470 0.000 0.000 0.220 541 S C 1.905 176.422 174.600 -0.138 0.000 1.031 541 S CA 1.322 59.473 58.200 -0.081 0.000 0.996 541 S CB -0.543 62.611 63.200 -0.076 0.000 0.882 541 S HN 0.494 nan 8.310 nan 0.000 0.445 542 I N 1.543 122.037 120.570 -0.127 0.000 2.315 542 I HA -0.185 3.986 4.170 0.000 0.000 0.251 542 I C 2.221 178.195 176.117 -0.239 0.000 1.125 542 I CA 1.063 62.279 61.300 -0.141 0.000 1.392 542 I CB -0.417 37.523 38.000 -0.099 0.000 1.065 542 I HN 0.306 nan 8.210 nan 0.000 0.424 543 L N 0.262 121.283 121.223 -0.337 0.000 2.353 543 L HA -0.122 4.219 4.340 0.000 0.000 0.220 543 L C 1.394 177.615 176.870 -1.081 0.000 1.133 543 L CA 0.810 55.263 54.840 -0.645 0.000 0.798 543 L CB -0.141 41.489 42.059 -0.716 0.000 0.922 543 L HN 0.382 nan 8.230 nan 0.000 0.445 544 E N 0.000 119.756 120.200 -0.740 0.000 2.725 544 E HA 0.000 4.350 4.350 0.000 0.000 0.291 544 E CA 0.000 56.020 56.400 -0.633 0.000 0.976 544 E CB 0.000 29.481 29.700 -0.365 0.000 0.812 544 E HN 0.000 nan 8.360 nan 0.000 0.440