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_C 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 0.000 175.394 175.510 -0.194 0.000 1.280 436 N CA 0.000 52.976 53.050 -0.124 0.000 0.885 436 N CB 0.000 38.373 38.487 -0.190 0.000 1.341 437 D N 1.994 122.310 120.400 -0.139 0.000 2.767 437 D HA 0.144 4.785 4.640 0.000 0.000 0.231 437 D C 0.066 176.185 176.300 -0.301 0.000 1.105 437 D CA 0.462 54.386 54.000 -0.127 0.000 1.024 437 D CB -0.258 40.501 40.800 -0.069 0.000 1.123 437 D HN 0.377 nan 8.370 nan 0.000 0.470 438 L N 0.648 121.568 121.223 -0.504 0.000 2.126 438 L HA -0.039 4.301 4.340 0.000 0.000 0.236 438 L C 0.534 176.727 176.870 -1.129 0.000 1.151 438 L CA 0.068 54.411 54.840 -0.828 0.000 1.286 438 L CB -0.530 40.930 42.059 -0.999 0.000 2.572 438 L HN -0.026 nan 8.230 nan 0.000 0.535 439 Y N 1.388 121.097 120.300 -0.985 0.000 2.286 439 Y HA 0.063 4.614 4.550 0.000 0.000 0.293 439 Y C 2.644 178.170 175.900 -0.624 0.000 1.124 439 Y CA 1.626 59.081 58.100 -1.075 0.000 1.178 439 Y CB -0.421 37.009 38.460 -1.717 0.000 1.010 439 Y HN 0.112 nan 8.280 nan 0.000 0.536 440 I N -0.069 120.317 120.570 -0.306 0.000 2.208 440 I HA -0.339 3.831 4.170 0.000 0.000 0.245 440 I C 2.039 178.127 176.117 -0.049 0.000 1.097 440 I CA 1.401 62.684 61.300 -0.027 0.000 1.363 440 I CB -0.375 37.632 38.000 0.013 0.000 1.051 440 I HN 0.248 nan 8.210 nan 0.000 0.413 441 N N -0.055 118.571 118.700 -0.124 0.000 2.216 441 N HA -0.163 4.577 4.740 0.000 0.000 0.183 441 N C 1.644 177.205 175.510 0.085 0.000 1.017 441 N CA 1.206 54.225 53.050 -0.052 0.000 0.861 441 N CB -0.171 38.270 38.487 -0.078 0.000 0.986 441 N HN 0.368 nan 8.380 nan 0.000 0.428 442 W N 1.749 122.937 121.300 -0.187 0.000 2.358 442 W HA -0.035 4.625 4.660 0.000 0.000 0.303 442 W C 2.207 178.772 176.519 0.077 0.000 1.208 442 W CA 0.056 57.278 57.345 -0.206 0.000 1.274 442 W CB -1.242 27.750 29.460 -0.780 0.000 1.138 442 W HN 0.078 nan 8.180 nan 0.000 0.515 443 L N 1.563 123.043 121.223 0.429 0.000 2.012 443 L HA -0.168 4.172 4.340 0.000 0.000 0.210 443 L C 1.976 178.725 176.870 -0.203 0.000 1.073 443 L CA 2.078 57.110 54.840 0.319 0.000 0.748 443 L CB -1.017 41.212 42.059 0.285 0.000 0.891 443 L HN -0.130 nan 8.230 nan 0.000 0.431 444 K N -0.828 119.318 120.400 -0.424 0.000 2.442 444 K HA -0.009 4.311 4.320 0.000 0.000 0.198 444 K C 1.791 178.318 176.600 -0.122 0.000 1.042 444 K CA 0.984 56.872 56.287 -0.664 0.000 0.958 444 K CB -0.056 32.245 32.500 -0.332 0.000 0.766 444 K HN 0.365 nan 8.250 nan 0.000 0.474 445 S N 0.738 116.455 115.700 0.029 0.000 2.501 445 S HA 0.104 4.574 4.470 0.000 0.000 0.220 445 S C 0.603 175.302 174.600 0.166 0.000 0.997 445 S CA 0.020 58.286 58.200 0.110 0.000 0.919 445 S CB 0.083 63.344 63.200 0.103 0.000 0.778 445 S HN 0.156 nan 8.310 nan 0.000 0.523 446 L N 2.373 123.735 121.223 0.231 0.000 2.455 446 L HA 0.130 4.470 4.340 0.000 0.000 0.272 446 L C 1.397 178.463 176.870 0.325 0.000 1.174 446 L CA -0.488 54.523 54.840 0.286 0.000 0.869 446 L CB 0.602 42.896 42.059 0.390 0.000 1.130 446 L HN 0.160 nan 8.230 nan 0.000 0.474 447 S N 2.505 118.356 115.700 0.252 0.000 2.382 447 S HA -0.223 4.248 4.470 0.000 0.000 0.228 447 S C 1.575 176.377 174.600 0.337 0.000 1.027 447 S CA 0.843 59.196 58.200 0.255 0.000 0.991 447 S CB -0.401 62.919 63.200 0.200 0.000 0.823 447 S HN 0.670 nan 8.310 nan 0.000 0.469 448 F N 1.868 121.917 119.950 0.166 0.000 2.161 448 F HA -0.048 4.479 4.527 0.000 0.000 0.300 448 F C 1.804 177.750 175.800 0.243 0.000 1.089 448 F CA 0.589 58.694 58.000 0.175 0.000 1.282 448 F CB -0.564 38.420 39.000 -0.027 0.000 1.010 448 F HN 0.226 nan 8.300 nan 0.000 0.485 449 F N 0.928 120.993 119.950 0.192 0.000 2.187 449 F HA -0.108 4.419 4.527 0.000 0.000 0.295 449 F C 2.344 178.192 175.800 0.081 0.000 1.091 449 F CA 1.553 59.633 58.000 0.133 0.000 1.308 449 F CB -0.592 38.563 39.000 0.258 0.000 1.030 449 F HN -0.007 nan 8.300 nan 0.000 0.487 450 Q N -0.684 119.334 119.800 0.364 0.000 2.230 450 Q HA -0.113 4.228 4.340 0.000 0.000 0.202 450 Q C 1.778 177.827 176.000 0.081 0.000 0.963 450 Q CA 1.744 57.685 55.803 0.231 0.000 0.866 450 Q CB -0.529 28.359 28.738 0.250 0.000 0.931 450 Q HN 0.511 nan 8.270 nan 0.000 0.452 451 T N -2.721 111.878 114.554 0.075 0.000 3.129 451 T HA 0.095 4.445 4.350 0.000 0.000 0.251 451 T C 0.213 174.883 174.700 -0.049 0.000 1.117 451 T CA -0.083 62.043 62.100 0.043 0.000 1.034 451 T CB -0.088 68.855 68.868 0.124 0.000 0.968 451 T HN 0.053 nan 8.240 nan 0.000 0.526 452 N N 1.431 120.037 118.700 -0.156 0.000 2.682 452 N HA 0.300 5.040 4.740 0.000 0.000 0.252 452 N C 0.913 176.260 175.510 -0.271 0.000 1.081 452 N CA -0.281 52.633 53.050 -0.227 0.000 0.844 452 N CB 1.608 39.878 38.487 -0.362 0.000 1.167 452 N HN 0.197 nan 8.380 nan 0.000 0.523 453 S N -0.165 115.428 115.700 -0.178 0.000 2.419 453 S HA -0.249 4.221 4.470 0.000 0.000 0.235 453 S C 2.037 176.532 174.600 -0.175 0.000 1.019 453 S CA 1.386 59.486 58.200 -0.167 0.000 0.982 453 S CB -0.343 62.803 63.200 -0.089 0.000 0.789 453 S HN 0.555 nan 8.310 nan 0.000 0.490 454 S N 1.403 117.012 115.700 -0.151 0.000 2.370 454 S HA -0.158 4.312 4.470 0.000 0.000 0.226 454 S C 2.019 176.535 174.600 -0.140 0.000 1.033 454 S CA 1.124 59.256 58.200 -0.112 0.000 1.011 454 S CB -1.477 61.676 63.200 -0.078 0.000 0.852 454 S HN 0.675 nan 8.310 nan 0.000 0.457 455 C N 2.177 121.335 119.300 -0.237 0.000 2.425 455 C HA 0.210 4.670 4.460 0.000 0.000 0.277 455 C C 3.326 178.116 174.990 -0.332 0.000 1.280 455 C CA 0.411 59.272 59.018 -0.261 0.000 1.744 455 C CB -1.841 25.673 27.740 -0.377 0.000 1.989 455 C HN 0.768 nan 8.230 nan 0.000 0.491 456 A N 0.877 123.401 122.820 -0.494 0.000 1.877 456 A HA -0.198 4.122 4.320 0.000 0.000 0.216 456 A C 1.986 179.549 177.584 -0.035 0.000 1.186 456 A CA 1.765 53.643 52.037 -0.264 0.000 0.620 456 A CB -0.540 18.328 19.000 -0.220 0.000 0.822 456 A HN 0.695 nan 8.150 nan 0.000 0.443 457 E N -0.074 120.092 120.200 -0.057 0.000 2.051 457 E HA -0.098 4.252 4.350 0.000 0.000 0.192 457 E C 2.363 178.969 176.600 0.011 0.000 0.991 457 E CA 1.004 57.398 56.400 -0.010 0.000 0.799 457 E CB -0.368 29.320 29.700 -0.020 0.000 0.748 457 E HN 0.599 nan 8.360 nan 0.000 0.449 458 A N 1.577 124.395 122.820 -0.003 0.000 1.859 458 A HA -0.245 4.075 4.320 0.000 0.000 0.217 458 A C 2.246 179.854 177.584 0.041 0.000 1.198 458 A CA 1.690 53.737 52.037 0.017 0.000 0.629 458 A CB -0.966 18.038 19.000 0.008 0.000 0.830 458 A HN 0.266 nan 8.150 nan 0.000 0.446 459 L N -0.060 121.211 121.223 0.079 0.000 2.051 459 L HA -0.195 4.145 4.340 0.000 0.000 0.214 459 L C 2.423 179.345 176.870 0.086 0.000 1.076 459 L CA 2.266 57.176 54.840 0.117 0.000 0.758 459 L CB -0.637 41.594 42.059 0.287 0.000 0.890 459 L HN 0.183 nan 8.230 nan 0.000 0.433 460 V N -0.445 119.521 119.914 0.087 0.000 2.287 460 V HA -0.335 3.786 4.120 0.000 0.000 0.248 460 V C 2.554 178.671 176.094 0.038 0.000 1.053 460 V CA 2.360 64.701 62.300 0.068 0.000 1.027 460 V CB -0.584 31.275 31.823 0.060 0.000 0.646 460 V HN 0.503 nan 8.190 nan 0.000 0.447 461 K N -0.737 119.683 120.400 0.032 0.000 2.228 461 K HA -0.014 4.306 4.320 0.000 0.000 0.202 461 K C 1.878 178.489 176.600 0.018 0.000 1.051 461 K CA 0.869 57.169 56.287 0.022 0.000 0.960 461 K CB -0.033 32.492 32.500 0.042 0.000 0.743 461 K HN 0.342 nan 8.250 nan 0.000 0.458 462 V N 1.270 121.208 119.914 0.041 0.000 2.599 462 V HA -0.094 4.026 4.120 0.000 0.000 0.245 462 V C 2.006 178.118 176.094 0.030 0.000 1.046 462 V CA 0.852 63.200 62.300 0.079 0.000 1.065 462 V CB -0.152 31.695 31.823 0.041 0.000 0.703 462 V HN 0.275 nan 8.190 nan 0.000 0.464 463 I N 0.621 121.184 120.570 -0.011 0.000 2.335 463 I HA -0.160 4.010 4.170 0.000 0.000 0.251 463 I C -0.329 175.715 176.117 -0.121 0.000 1.129 463 I CA 1.428 62.694 61.300 -0.057 0.000 1.402 463 I CB -0.567 37.405 38.000 -0.047 0.000 1.069 463 I HN 0.341 nan 8.210 nan 0.000 0.424 464 P HA -0.181 nan 4.420 nan 0.000 0.215 464 P C 1.297 178.545 177.300 -0.088 0.000 1.153 464 P CA 1.482 64.535 63.100 -0.078 0.000 0.853 464 P CB -0.204 31.370 31.700 -0.210 0.000 0.788 465 H N -2.624 116.487 119.070 0.069 0.000 2.457 465 H HA -0.140 4.417 4.556 0.000 0.000 0.294 465 H C 1.952 177.329 175.328 0.081 0.000 1.064 465 H CA 1.133 57.219 56.048 0.064 0.000 1.330 465 H CB -1.005 28.787 29.762 0.051 0.000 1.395 465 H HN 0.259 nan 8.280 nan 0.000 0.541 466 Y N 1.736 122.050 120.300 0.024 0.000 2.200 466 Y HA -0.181 4.369 4.550 0.000 0.000 0.290 466 Y C 2.411 178.315 175.900 0.007 0.000 1.137 466 Y CA 1.346 59.435 58.100 -0.018 0.000 1.163 466 Y CB -0.316 38.083 38.460 -0.102 0.000 0.988 466 Y HN 0.144 nan 8.280 nan 0.000 0.518 467 H N -0.289 118.733 119.070 -0.079 0.000 2.423 467 H HA -0.041 4.515 4.556 0.000 0.000 0.297 467 H C 1.288 176.545 175.328 -0.117 0.000 1.075 467 H CA 1.369 57.315 56.048 -0.170 0.000 1.342 467 H CB -0.308 29.425 29.762 -0.047 0.000 1.395 467 H HN 0.385 nan 8.280 nan 0.000 0.530 468 N N 1.451 120.197 118.700 0.077 0.000 2.449 468 N HA -0.066 4.674 4.740 0.000 0.000 0.191 468 N C 0.132 175.661 175.510 0.031 0.000 1.161 468 N CA 0.169 53.252 53.050 0.055 0.000 0.863 468 N CB 0.282 38.820 38.487 0.084 0.000 0.980 468 N HN 0.111 nan 8.380 nan 0.000 0.458 469 K N -0.183 120.213 120.400 -0.007 0.000 3.117 469 K HA -0.168 4.152 4.320 0.000 0.000 0.269 469 K C 0.796 177.418 176.600 0.037 0.000 1.098 469 K CA 0.292 56.572 56.287 -0.012 0.000 0.785 469 K CB -2.033 30.454 32.500 -0.021 0.000 1.242 469 K HN 0.325 nan 8.250 nan 0.000 0.491 470 L N -0.349 120.918 121.223 0.074 0.000 2.249 470 L HA 0.215 4.555 4.340 0.000 0.000 0.207 470 L C 1.399 178.309 176.870 0.068 0.000 1.090 470 L CA 0.595 55.474 54.840 0.065 0.000 0.802 470 L CB 0.085 42.185 42.059 0.068 0.000 0.947 470 L HN 0.348 nan 8.230 nan 0.000 0.453 471 I N -3.367 117.272 120.570 0.116 0.000 2.934 471 I HA 0.480 4.650 4.170 0.000 0.000 0.306 471 I C -1.228 175.024 176.117 0.225 0.000 1.110 471 I CA -1.133 60.242 61.300 0.126 0.000 1.019 471 I CB 1.966 40.029 38.000 0.105 0.000 1.227 471 I HN -0.100 nan 8.210 nan 0.000 0.434 472 D N 2.229 122.744 120.400 0.192 0.000 2.478 472 D HA 0.231 4.871 4.640 0.000 0.000 0.263 472 D C 0.497 176.936 176.300 0.231 0.000 1.153 472 D CA -0.529 53.645 54.000 0.288 0.000 1.038 472 D CB 0.828 41.735 40.800 0.178 0.000 1.120 472 D HN 0.566 nan 8.370 nan 0.000 0.564 473 F N 0.036 120.038 119.950 0.086 0.000 2.259 473 F HA -0.058 4.469 4.527 0.001 0.000 0.298 473 F C 2.221 177.896 175.800 -0.207 0.000 1.088 473 F CA 0.987 58.858 58.000 -0.216 0.000 1.358 473 F CB -0.169 38.698 39.000 -0.222 0.000 1.040 473 F HN 0.270 nan 8.300 nan 0.000 0.505 474 S N -0.045 115.566 115.700 -0.148 0.000 2.382 474 S HA -0.235 4.236 4.470 0.000 0.000 0.228 474 S C 1.888 176.324 174.600 -0.272 0.000 1.027 474 S CA 1.462 59.533 58.200 -0.215 0.000 0.991 474 S CB -0.293 62.859 63.200 -0.080 0.000 0.823 474 S HN 0.524 nan 8.310 nan 0.000 0.469 475 Q N 0.276 119.961 119.800 -0.192 0.000 2.046 475 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 475 Q C 2.289 178.129 176.000 -0.266 0.000 0.975 475 Q CA 1.339 57.045 55.803 -0.162 0.000 0.836 475 Q CB -0.358 28.340 28.738 -0.067 0.000 0.896 475 Q HN 0.347 nan 8.270 nan 0.000 0.428 476 V N 1.395 121.070 119.914 -0.398 0.000 2.324 476 V HA -0.295 3.825 4.120 0.000 0.000 0.250 476 V C 2.216 177.933 176.094 -0.628 0.000 1.060 476 V CA 1.662 63.656 62.300 -0.510 0.000 1.042 476 V CB -0.585 30.773 31.823 -0.774 0.000 0.650 476 V HN 0.370 nan 8.190 nan 0.000 0.450 477 L N -0.696 120.012 121.223 -0.858 0.000 2.017 477 L HA -0.265 4.075 4.340 0.000 0.000 0.208 477 L C 2.643 179.146 176.870 -0.611 0.000 1.073 477 L CA 2.071 56.385 54.840 -0.877 0.000 0.745 477 L CB -0.580 41.015 42.059 -0.773 0.000 0.894 477 L HN 0.407 nan 8.230 nan 0.000 0.432 478 Q N 0.248 119.853 119.800 -0.326 0.000 2.020 478 Q HA -0.209 4.132 4.340 0.000 0.000 0.202 478 Q C 2.394 178.345 176.000 -0.082 0.000 0.982 478 Q CA 1.567 57.297 55.803 -0.121 0.000 0.838 478 Q CB -0.056 28.635 28.738 -0.077 0.000 0.899 478 Q HN 0.445 nan 8.270 nan 0.000 0.423 479 L N -0.312 120.838 121.223 -0.121 0.000 1.971 479 L HA -0.244 4.096 4.340 0.000 0.000 0.215 479 L C 2.457 179.300 176.870 -0.046 0.000 1.072 479 L CA 1.210 56.011 54.840 -0.066 0.000 0.758 479 L CB -0.779 41.238 42.059 -0.069 0.000 0.889 479 L HN 0.162 nan 8.230 nan 0.000 0.433 480 V N -0.436 119.403 119.914 -0.125 0.000 2.282 480 V HA -0.315 3.805 4.120 0.000 0.000 0.249 480 V C 2.340 178.495 176.094 0.102 0.000 1.057 480 V CA 1.965 64.228 62.300 -0.061 0.000 1.032 480 V CB -0.683 31.053 31.823 -0.144 0.000 0.645 480 V HN 0.237 nan 8.190 nan 0.000 0.447 481 F N 1.189 121.166 119.950 0.046 0.000 2.365 481 F HA -0.086 4.441 4.527 0.000 0.000 0.300 481 F C 2.712 178.558 175.800 0.076 0.000 1.090 481 F CA 1.093 59.154 58.000 0.101 0.000 1.408 481 F CB -1.363 37.723 39.000 0.145 0.000 1.060 481 F HN 0.348 nan 8.300 nan 0.000 0.534 482 S N -0.205 115.626 115.700 0.218 0.000 2.474 482 S HA 0.007 4.478 4.470 0.000 0.000 0.235 482 S C 1.960 176.632 174.600 0.119 0.000 0.997 482 S CA 0.681 58.963 58.200 0.138 0.000 0.949 482 S CB -0.527 62.719 63.200 0.077 0.000 0.766 482 S HN 0.193 nan 8.310 nan 0.000 0.517 483 A N 1.658 124.544 122.820 0.111 0.000 2.195 483 A HA 0.386 4.706 4.320 0.000 0.000 0.210 483 A C 1.299 178.917 177.584 0.057 0.000 1.165 483 A CA 0.323 52.399 52.037 0.064 0.000 0.806 483 A CB -0.606 18.410 19.000 0.027 0.000 0.847 483 A HN 0.709 nan 8.150 nan 0.000 0.482 484 S N -0.110 115.647 115.700 0.095 0.000 2.568 484 S HA 0.202 4.673 4.470 0.000 0.000 0.282 484 S C 0.271 174.988 174.600 0.196 0.000 1.338 484 S CA 0.460 58.687 58.200 0.046 0.000 1.045 484 S CB 0.917 64.103 63.200 -0.024 0.000 0.873 484 S HN 0.492 nan 8.310 nan 0.000 0.516 485 E N 1.132 121.391 120.200 0.097 0.000 2.467 485 E HA 0.117 4.467 4.350 0.000 0.000 0.213 485 E C -0.412 176.090 176.600 -0.163 0.000 0.823 485 E CA -0.092 56.310 56.400 0.002 0.000 1.233 485 E CB 0.364 30.031 29.700 -0.054 0.000 1.233 485 E HN 0.610 nan 8.360 nan 0.000 0.585 486 K N 1.656 122.031 120.400 -0.042 0.000 2.281 486 K HA 0.409 4.729 4.320 0.000 0.000 0.272 486 K C -1.028 175.657 176.600 0.141 0.000 1.048 486 K CA -0.291 55.947 56.287 -0.083 0.000 0.898 486 K CB 0.512 32.986 32.500 -0.044 0.000 1.128 486 K HN -0.033 nan 8.250 nan 0.000 0.460 487 F N 0.043 119.959 119.950 -0.058 0.000 2.769 487 F HA 0.364 4.891 4.527 0.000 0.000 0.313 487 F C -3.038 172.565 175.800 -0.328 0.000 1.146 487 F CA -2.447 55.399 58.000 -0.257 0.000 0.934 487 F CB 0.256 39.301 39.000 0.076 0.000 1.283 487 F HN 0.221 nan 8.300 nan 0.000 0.443 488 P HA 0.398 nan 4.420 nan 0.000 0.276 488 P C -0.727 176.591 177.300 0.031 0.000 1.235 488 P CA 0.108 63.103 63.100 -0.176 0.000 0.772 488 P CB 1.489 33.038 31.700 -0.251 0.000 0.871 489 I N 2.885 123.450 120.570 -0.009 0.000 2.347 489 I HA 0.150 4.320 4.170 0.000 0.000 0.283 489 I C 0.576 176.696 176.117 0.005 0.000 1.058 489 I CA -0.628 60.695 61.300 0.038 0.000 1.202 489 I CB 0.939 38.934 38.000 -0.010 0.000 1.386 489 I HN 0.296 nan 8.210 nan 0.000 0.475 490 Q N 6.273 126.079 119.800 0.011 0.000 2.406 490 Q HA 0.162 4.502 4.340 0.000 0.000 0.242 490 Q C -0.161 175.834 176.000 -0.010 0.000 1.036 490 Q CA -0.110 55.690 55.803 -0.005 0.000 0.904 490 Q CB 0.608 29.343 28.738 -0.005 0.000 1.244 490 Q HN 0.521 nan 8.270 nan 0.000 0.478 491 E N 3.919 124.112 120.200 -0.012 0.000 2.360 491 E HA 0.080 4.430 4.350 0.000 0.000 0.269 491 E C -0.854 175.737 176.600 -0.015 0.000 1.022 491 E CA -0.162 56.229 56.400 -0.014 0.000 0.887 491 E CB 0.331 30.023 29.700 -0.014 0.000 0.990 491 E HN 0.817 nan 8.360 nan 0.000 0.426 492 N N 2.950 121.639 118.700 -0.019 0.000 2.394 492 N HA -0.196 4.544 4.740 0.000 0.000 0.288 492 N C -1.650 173.852 175.510 -0.013 0.000 1.501 492 N CA 0.655 53.696 53.050 -0.016 0.000 0.707 492 N CB -0.299 38.182 38.487 -0.010 0.000 0.936 492 N HN 0.479 nan 8.380 nan 0.000 0.475 493 Q N 2.063 121.855 119.800 -0.014 0.000 2.341 493 Q HA 0.473 4.813 4.340 0.000 0.000 0.268 493 Q C -2.379 173.625 176.000 0.007 0.000 1.013 493 Q CA -1.730 54.070 55.803 -0.005 0.000 0.798 493 Q CB 1.580 30.309 28.738 -0.015 0.000 1.253 493 Q HN 0.307 nan 8.270 nan 0.000 0.457 494 P HA -0.149 nan 4.420 nan 0.000 0.261 494 P C 0.411 177.727 177.300 0.027 0.000 1.173 494 P CA 0.006 63.116 63.100 0.016 0.000 0.760 494 P CB 0.576 32.285 31.700 0.015 0.000 0.783 495 L N 7.627 128.867 121.223 0.028 0.000 2.064 495 L HA -0.191 4.149 4.340 0.000 0.000 0.216 495 L C -0.942 175.954 176.870 0.043 0.000 1.077 495 L CA 2.635 57.498 54.840 0.039 0.000 0.766 495 L CB -1.965 40.113 42.059 0.031 0.000 0.890 495 L HN 0.428 nan 8.230 nan 0.000 0.435 496 P HA -0.169 nan 4.420 nan 0.000 0.214 496 P C 1.392 178.718 177.300 0.044 0.000 1.163 496 P CA 1.615 64.735 63.100 0.032 0.000 0.889 496 P CB -0.002 31.712 31.700 0.024 0.000 0.790 497 E N -0.768 119.461 120.200 0.047 0.000 2.097 497 E HA -0.227 4.123 4.350 0.000 0.000 0.196 497 E C 2.171 178.829 176.600 0.097 0.000 1.000 497 E CA 1.266 57.704 56.400 0.062 0.000 0.804 497 E CB -0.746 28.981 29.700 0.046 0.000 0.740 497 E HN 0.291 nan 8.360 nan 0.000 0.454 498 Q N 0.136 119.993 119.800 0.096 0.000 1.948 498 Q HA -0.122 4.218 4.340 0.000 0.000 0.205 498 Q C 2.515 178.586 176.000 0.118 0.000 0.992 498 Q CA 1.297 57.186 55.803 0.143 0.000 0.849 498 Q CB -0.770 28.064 28.738 0.160 0.000 0.918 498 Q HN 0.356 nan 8.270 nan 0.000 0.421 499 L N 0.055 121.322 121.223 0.072 0.000 2.089 499 L HA -0.228 4.112 4.340 0.000 0.000 0.213 499 L C 2.536 179.419 176.870 0.022 0.000 1.079 499 L CA 1.214 56.073 54.840 0.032 0.000 0.758 499 L CB -0.542 41.531 42.059 0.024 0.000 0.891 499 L HN 0.236 nan 8.230 nan 0.000 0.433 500 M N -0.403 119.225 119.600 0.047 0.000 2.229 500 M HA -0.203 4.277 4.480 0.000 0.000 0.264 500 M C 1.982 178.304 176.300 0.036 0.000 1.063 500 M CA 1.695 57.015 55.300 0.034 0.000 1.114 500 M CB -0.404 32.224 32.600 0.046 0.000 1.387 500 M HN 0.204 nan 8.290 nan 0.000 0.420 501 F N -0.640 119.266 119.950 -0.073 0.000 2.293 501 F HA 0.039 4.566 4.527 0.000 0.000 0.297 501 F C 1.419 177.116 175.800 -0.172 0.000 1.089 501 F CA 1.191 59.130 58.000 -0.101 0.000 1.377 501 F CB -0.109 38.845 39.000 -0.076 0.000 1.051 501 F HN 0.094 nan 8.300 nan 0.000 0.511 502 L N -0.071 121.097 121.223 -0.091 0.000 2.131 502 L HA -0.136 4.204 4.340 0.000 0.000 0.206 502 L C 2.667 179.402 176.870 -0.225 0.000 1.087 502 L CA 1.279 55.980 54.840 -0.232 0.000 0.767 502 L CB -0.795 41.155 42.059 -0.182 0.000 0.917 502 L HN 0.266 nan 8.230 nan 0.000 0.441 503 S N -0.850 114.759 115.700 -0.152 0.000 2.428 503 S HA -0.154 4.316 4.470 0.000 0.000 0.230 503 S C 1.787 176.296 174.600 -0.153 0.000 1.014 503 S CA 0.991 59.118 58.200 -0.122 0.000 0.957 503 S CB -0.433 62.722 63.200 -0.075 0.000 0.784 503 S HN 0.442 nan 8.310 nan 0.000 0.499 504 N N 1.578 120.151 118.700 -0.211 0.000 2.250 504 N HA -0.023 4.717 4.740 0.000 0.000 0.181 504 N C 1.755 177.087 175.510 -0.297 0.000 1.017 504 N CA 1.136 54.048 53.050 -0.230 0.000 0.866 504 N CB -0.431 37.905 38.487 -0.251 0.000 0.985 504 N HN 0.450 nan 8.380 nan 0.000 0.429 505 L N 1.826 122.784 121.223 -0.442 0.000 2.141 505 L HA 0.006 4.346 4.340 0.000 0.000 0.209 505 L C 2.209 178.939 176.870 -0.233 0.000 1.094 505 L CA 1.603 56.191 54.840 -0.420 0.000 0.763 505 L CB -0.753 40.965 42.059 -0.567 0.000 0.908 505 L HN 0.025 nan 8.230 nan 0.000 0.437 506 E N 1.284 121.367 120.200 -0.194 0.000 2.097 506 E HA -0.243 4.107 4.350 0.000 0.000 0.196 506 E C 1.511 178.056 176.600 -0.091 0.000 1.000 506 E CA 1.708 58.036 56.400 -0.121 0.000 0.804 506 E CB -0.093 29.546 29.700 -0.101 0.000 0.740 506 E HN 0.746 nan 8.360 nan 0.000 0.454 507 K N 0.514 120.856 120.400 -0.097 0.000 2.577 507 K HA 0.149 4.469 4.320 0.000 0.000 0.210 507 K C 0.516 177.077 176.600 -0.065 0.000 1.048 507 K CA -0.251 55.995 56.287 -0.069 0.000 1.188 507 K CB 0.509 32.971 32.500 -0.063 0.000 0.910 507 K HN -0.115 nan 8.250 nan 0.000 0.483 508 Q N 1.832 121.586 119.800 -0.077 0.000 2.237 508 Q HA 0.142 4.482 4.340 0.000 0.000 0.219 508 Q C 0.219 176.210 176.000 -0.015 0.000 0.999 508 Q CA 0.009 55.777 55.803 -0.059 0.000 0.959 508 Q CB 1.381 30.067 28.738 -0.088 0.000 1.173 508 Q HN 0.377 nan 8.270 nan 0.000 0.527 509 T N -2.424 112.139 114.554 0.015 0.000 2.849 509 T HA 0.190 4.540 4.350 0.000 0.000 0.284 509 T C -1.862 172.899 174.700 0.102 0.000 1.004 509 T CA -1.537 60.602 62.100 0.064 0.000 1.021 509 T CB 0.418 69.338 68.868 0.086 0.000 1.013 509 T HN 0.205 nan 8.240 nan 0.000 0.527 510 P HA -0.201 nan 4.420 nan 0.000 0.216 510 P C 1.195 178.612 177.300 0.196 0.000 1.167 510 P CA 1.170 64.369 63.100 0.164 0.000 0.933 510 P CB -0.148 31.683 31.700 0.217 0.000 0.793 511 F N -0.066 119.983 119.950 0.166 0.000 2.102 511 F HA -0.153 4.374 4.527 0.000 0.000 0.298 511 F C 2.210 178.085 175.800 0.125 0.000 1.105 511 F CA 1.697 59.804 58.000 0.179 0.000 1.239 511 F CB -1.005 38.268 39.000 0.456 0.000 0.991 511 F HN -0.153 nan 8.300 nan 0.000 0.474 512 A N 0.069 122.986 122.820 0.162 0.000 1.933 512 A HA -0.244 4.076 4.320 0.000 0.000 0.218 512 A C 2.285 179.828 177.584 -0.068 0.000 1.175 512 A CA 1.922 53.962 52.037 0.004 0.000 0.628 512 A CB -0.865 18.157 19.000 0.036 0.000 0.814 512 A HN 0.497 nan 8.150 nan 0.000 0.444 513 K N -0.306 120.073 120.400 -0.034 0.000 2.026 513 K HA -0.064 4.256 4.320 0.000 0.000 0.208 513 K C 2.158 178.720 176.600 -0.063 0.000 1.048 513 K CA 1.278 57.533 56.287 -0.054 0.000 0.929 513 K CB -0.363 32.121 32.500 -0.027 0.000 0.713 513 K HN 0.338 nan 8.250 nan 0.000 0.439 514 A N 0.582 123.353 122.820 -0.082 0.000 1.902 514 A HA -0.110 4.210 4.320 0.000 0.000 0.217 514 A C 2.248 179.758 177.584 -0.123 0.000 1.181 514 A CA 1.694 53.667 52.037 -0.107 0.000 0.623 514 A CB -0.673 18.246 19.000 -0.134 0.000 0.818 514 A HN 0.189 nan 8.150 nan 0.000 0.443 515 V N -0.183 119.601 119.914 -0.215 0.000 2.427 515 V HA -0.154 3.966 4.120 0.000 0.000 0.248 515 V C 2.773 178.894 176.094 0.044 0.000 1.051 515 V CA 1.900 64.155 62.300 -0.075 0.000 1.048 515 V CB -1.287 30.402 31.823 -0.224 0.000 0.666 515 V HN 0.622 nan 8.190 nan 0.000 0.456 516 G N -1.296 107.499 108.800 -0.009 0.000 2.402 516 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 516 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 516 G C 1.926 176.913 174.900 0.145 0.000 1.162 516 G CA 1.165 46.303 45.100 0.064 0.000 0.777 516 G HN 0.474 nan 8.290 nan 0.000 0.539 517 S N 0.364 116.114 115.700 0.083 0.000 2.368 517 S HA -0.110 4.360 4.470 0.000 0.000 0.225 517 S C 2.684 177.372 174.600 0.147 0.000 1.030 517 S CA 1.915 60.185 58.200 0.116 0.000 0.999 517 S CB -0.343 62.886 63.200 0.048 0.000 0.844 517 S HN 0.316 nan 8.310 nan 0.000 0.459 518 S N 1.362 117.140 115.700 0.131 0.000 2.383 518 S HA 0.032 4.502 4.470 0.000 0.000 0.227 518 S C 1.742 176.446 174.600 0.173 0.000 1.026 518 S CA 1.023 59.329 58.200 0.176 0.000 0.981 518 S CB -0.287 63.069 63.200 0.260 0.000 0.818 518 S HN 0.460 nan 8.310 nan 0.000 0.472 519 I N 0.364 120.997 120.570 0.106 0.000 2.439 519 I HA -0.093 4.077 4.170 0.000 0.000 0.251 519 I C 2.047 178.117 176.117 -0.079 0.000 1.139 519 I CA 1.151 62.381 61.300 -0.117 0.000 1.438 519 I CB -1.238 36.594 38.000 -0.281 0.000 1.085 519 I HN 0.289 nan 8.210 nan 0.000 0.427 520 Y N 2.587 122.845 120.300 -0.070 0.000 2.333 520 Y HA -0.203 4.348 4.550 0.000 0.000 0.290 520 Y C 2.404 178.253 175.900 -0.085 0.000 1.144 520 Y CA 1.383 59.425 58.100 -0.097 0.000 1.228 520 Y CB -0.066 38.425 38.460 0.051 0.000 0.985 520 Y HN 0.021 nan 8.280 nan 0.000 0.542 521 K N 0.264 120.636 120.400 -0.046 0.000 2.032 521 K HA -0.180 4.140 4.320 0.000 0.000 0.209 521 K C 2.145 178.645 176.600 -0.167 0.000 1.048 521 K CA 1.695 57.927 56.287 -0.091 0.000 0.927 521 K CB -0.949 31.551 32.500 0.001 0.000 0.712 521 K HN 0.407 nan 8.250 nan 0.000 0.441 522 L N 0.638 121.760 121.223 -0.169 0.000 2.093 522 L HA -0.146 4.194 4.340 0.000 0.000 0.208 522 L C 2.515 179.226 176.870 -0.265 0.000 1.085 522 L CA 0.612 55.326 54.840 -0.209 0.000 0.755 522 L CB -0.629 41.230 42.059 -0.333 0.000 0.904 522 L HN -0.110 nan 8.230 nan 0.000 0.435 523 V N 0.319 120.016 119.914 -0.362 0.000 2.282 523 V HA -0.334 3.786 4.120 0.000 0.000 0.249 523 V C 2.804 178.667 176.094 -0.386 0.000 1.057 523 V CA 2.650 64.709 62.300 -0.401 0.000 1.032 523 V CB -0.821 30.673 31.823 -0.549 0.000 0.645 523 V HN 0.717 nan 8.190 nan 0.000 0.447 524 T N -2.316 111.931 114.554 -0.510 0.000 2.937 524 T HA 0.024 4.375 4.350 0.000 0.000 0.260 524 T C 1.774 176.359 174.700 -0.191 0.000 1.051 524 T CA 1.282 63.162 62.100 -0.366 0.000 1.141 524 T CB -0.263 68.351 68.868 -0.424 0.000 0.879 524 T HN 0.462 nan 8.240 nan 0.000 0.459 525 G N 0.488 109.192 108.800 -0.160 0.000 2.838 525 G HA2 0.234 4.195 3.960 0.000 0.000 0.210 525 G HA3 0.234 4.195 3.960 0.000 0.000 0.210 525 G C 1.230 176.113 174.900 -0.029 0.000 1.153 525 G CA -0.179 44.875 45.100 -0.076 0.000 0.778 525 G HN 0.546 nan 8.290 nan 0.000 0.539 526 K N -0.598 119.789 120.400 -0.021 0.000 2.582 526 K HA 0.170 4.490 4.320 0.000 0.000 0.204 526 K C 0.338 176.993 176.600 0.092 0.000 1.221 526 K CA -0.276 56.058 56.287 0.077 0.000 1.048 526 K CB 0.452 33.077 32.500 0.208 0.000 1.011 526 K HN 0.198 nan 8.250 nan 0.000 0.597 527 N N 1.701 120.397 118.700 -0.007 0.000 2.747 527 N HA -0.192 4.549 4.740 0.000 0.000 0.249 527 N C -0.536 174.991 175.510 0.029 0.000 1.107 527 N CA 0.071 53.111 53.050 -0.016 0.000 0.707 527 N CB -1.053 37.435 38.487 0.002 0.000 1.054 527 N HN 0.248 nan 8.380 nan 0.000 0.555 528 L N 1.010 122.230 121.223 -0.005 0.000 2.540 528 L HA 0.086 4.426 4.340 0.000 0.000 0.276 528 L C 0.765 177.606 176.870 -0.048 0.000 1.212 528 L CA 0.184 55.009 54.840 -0.025 0.000 0.893 528 L CB 0.652 42.451 42.059 -0.433 0.000 1.138 528 L HN 0.144 nan 8.230 nan 0.000 0.491 529 S N 3.708 119.434 115.700 0.043 0.000 2.575 529 S HA -0.059 4.411 4.470 0.000 0.000 0.295 529 S C 1.055 175.641 174.600 -0.023 0.000 1.267 529 S CA -0.488 57.727 58.200 0.025 0.000 1.074 529 S CB 0.475 63.716 63.200 0.069 0.000 0.829 529 S HN 0.673 nan 8.310 nan 0.000 0.497 530 L N 5.153 126.329 121.223 -0.079 0.000 2.083 530 L HA -0.031 4.309 4.340 0.000 0.000 0.209 530 L C 2.014 178.850 176.870 -0.056 0.000 1.083 530 L CA 1.918 56.660 54.840 -0.164 0.000 0.752 530 L CB -0.780 41.202 42.059 -0.130 0.000 0.899 530 L HN 0.731 nan 8.230 nan 0.000 0.433 531 D N -1.045 119.369 120.400 0.024 0.000 2.088 531 D HA -0.266 4.374 4.640 0.000 0.000 0.191 531 D C 2.054 178.403 176.300 0.082 0.000 0.992 531 D CA 1.594 55.633 54.000 0.065 0.000 0.831 531 D CB -0.404 40.441 40.800 0.076 0.000 0.973 531 D HN 0.302 nan 8.370 nan 0.000 0.447 532 F N 1.908 121.825 119.950 -0.055 0.000 2.087 532 F HA -0.299 4.228 4.527 0.000 0.000 0.299 532 F C 2.222 177.938 175.800 -0.140 0.000 1.100 532 F CA 1.805 59.758 58.000 -0.078 0.000 1.226 532 F CB -0.548 38.407 39.000 -0.076 0.000 0.983 532 F HN -0.053 nan 8.300 nan 0.000 0.479 533 A N -0.443 122.282 122.820 -0.158 0.000 1.865 533 A HA -0.226 4.094 4.320 0.000 0.000 0.217 533 A C 2.385 179.914 177.584 -0.092 0.000 1.191 533 A CA 2.360 54.232 52.037 -0.275 0.000 0.623 533 A CB -1.429 17.381 19.000 -0.316 0.000 0.826 533 A HN 0.453 nan 8.150 nan 0.000 0.444 534 S N -0.262 115.484 115.700 0.078 0.000 2.374 534 S HA -0.287 4.183 4.470 0.000 0.000 0.227 534 S C 2.082 176.675 174.600 -0.013 0.000 1.037 534 S CA 1.800 60.092 58.200 0.154 0.000 1.024 534 S CB -0.415 62.874 63.200 0.149 0.000 0.861 534 S HN 0.701 nan 8.310 nan 0.000 0.456 535 Q N 0.312 120.054 119.800 -0.097 0.000 2.020 535 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 535 Q C 2.234 178.114 176.000 -0.201 0.000 0.982 535 Q CA 1.308 57.027 55.803 -0.140 0.000 0.838 535 Q CB -0.344 28.297 28.738 -0.162 0.000 0.899 535 Q HN 0.438 nan 8.270 nan 0.000 0.423 536 I N 0.739 121.084 120.570 -0.375 0.000 2.194 536 I HA -0.271 3.899 4.170 0.000 0.000 0.246 536 I C 2.391 178.415 176.117 -0.154 0.000 1.093 536 I CA 1.164 62.259 61.300 -0.342 0.000 1.355 536 I CB -1.192 36.458 38.000 -0.582 0.000 1.046 536 I HN 0.291 nan 8.210 nan 0.000 0.413 537 L N 1.031 122.182 121.223 -0.120 0.000 2.141 537 L HA -0.172 4.168 4.340 0.000 0.000 0.209 537 L C 2.552 179.390 176.870 -0.053 0.000 1.094 537 L CA 1.832 56.633 54.840 -0.064 0.000 0.763 537 L CB -0.745 41.285 42.059 -0.048 0.000 0.908 537 L HN 0.151 nan 8.230 nan 0.000 0.437 538 K N -0.410 119.956 120.400 -0.057 0.000 2.025 538 K HA -0.250 4.070 4.320 0.000 0.000 0.207 538 K C 2.160 178.738 176.600 -0.037 0.000 1.049 538 K CA 1.735 57.994 56.287 -0.047 0.000 0.933 538 K CB -0.233 32.242 32.500 -0.042 0.000 0.714 538 K HN 0.482 nan 8.250 nan 0.000 0.438 539 E N -0.313 119.867 120.200 -0.032 0.000 2.118 539 E HA -0.210 4.141 4.350 0.000 0.000 0.195 539 E C 1.605 178.208 176.600 0.006 0.000 0.992 539 E CA 1.190 57.582 56.400 -0.013 0.000 0.804 539 E CB -0.078 29.624 29.700 0.003 0.000 0.741 539 E HN 0.458 nan 8.360 nan 0.000 0.458 540 A N 0.014 122.868 122.820 0.056 0.000 2.021 540 A HA -0.054 4.266 4.320 0.000 0.000 0.216 540 A C 2.193 179.826 177.584 0.082 0.000 1.163 540 A CA 1.186 53.332 52.037 0.181 0.000 0.676 540 A CB -0.382 18.768 19.000 0.249 0.000 0.818 540 A HN 0.283 nan 8.150 nan 0.000 0.453 541 S N -0.203 115.503 115.700 0.010 0.000 2.368 541 S HA -0.123 4.347 4.470 0.000 0.000 0.225 541 S C 1.878 176.422 174.600 -0.093 0.000 1.030 541 S CA 1.445 59.629 58.200 -0.028 0.000 0.999 541 S CB -0.478 62.698 63.200 -0.040 0.000 0.844 541 S HN 0.498 nan 8.310 nan 0.000 0.459 542 I N 1.185 121.692 120.570 -0.105 0.000 2.133 542 I HA -0.178 3.992 4.170 0.000 0.000 0.238 542 I C 2.120 178.084 176.117 -0.255 0.000 1.074 542 I CA 1.199 62.417 61.300 -0.137 0.000 1.342 542 I CB -0.421 37.522 38.000 -0.096 0.000 1.053 542 I HN 0.280 nan 8.210 nan 0.000 0.404 543 L N 0.249 121.256 121.223 -0.360 0.000 2.189 543 L HA -0.205 4.136 4.340 0.000 0.000 0.214 543 L C 1.473 177.671 176.870 -1.121 0.000 1.097 543 L CA 0.950 55.376 54.840 -0.689 0.000 0.764 543 L CB -0.665 40.880 42.059 -0.856 0.000 0.900 543 L HN 0.356 nan 8.230 nan 0.000 0.436 544 E N 0.000 119.666 120.200 -0.890 0.000 2.725 544 E HA 0.000 4.350 4.350 0.000 0.000 0.291 544 E CA 0.000 55.935 56.400 -0.775 0.000 0.976 544 E CB 0.000 29.469 29.700 -0.384 0.000 0.812 544 E HN 0.000 nan 8.360 nan 0.000 0.440