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 3d1b_1_C DATA FIRST_RESID 437 DATA SEQUENCE DLYINWLKSL SFFQTNSSCA EALVKVIPHY HNKLIDFSQV LQLVFSASEK DATA SEQUENCE FPIQENQPLP EQLMFLSNLE KQTPFAKAVG SSIYKLVTGK NLSLDFASQI DATA SEQUENCE LKEASILE 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 437 D HA 0.000 nan 4.640 nan 0.000 0.175 437 D C 0.000 176.091 176.300 -0.348 0.000 2.045 437 D CA 0.000 53.887 54.000 -0.189 0.000 0.868 437 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 438 L N 2.501 123.387 121.223 -0.562 0.000 2.013 438 L HA -0.208 4.132 4.340 -0.001 0.000 0.212 438 L C 1.736 177.927 176.870 -1.131 0.000 1.073 438 L CA 1.105 55.342 54.840 -1.004 0.000 0.753 438 L CB -0.508 40.814 42.059 -1.228 0.000 0.890 438 L HN 0.599 nan 8.230 nan 0.000 0.432 439 Y N -0.375 119.336 120.300 -0.981 0.000 2.165 439 Y HA -0.243 4.306 4.550 -0.001 0.000 0.286 439 Y C 2.595 178.205 175.900 -0.483 0.000 1.155 439 Y CA 0.536 58.114 58.100 -0.871 0.000 1.164 439 Y CB -0.633 37.058 38.460 -1.282 0.000 0.978 439 Y HN 0.106 nan 8.280 nan 0.000 0.513 440 I N 0.228 120.694 120.570 -0.174 0.000 2.252 440 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 440 I C 1.795 177.856 176.117 -0.092 0.000 1.102 440 I CA 1.102 62.393 61.300 -0.016 0.000 1.385 440 I CB -1.082 36.912 38.000 -0.009 0.000 1.064 440 I HN 0.247 nan 8.210 nan 0.000 0.414 441 N N 0.304 118.881 118.700 -0.204 0.000 2.120 441 N HA -0.216 4.523 4.740 -0.001 0.000 0.188 441 N C 1.675 177.159 175.510 -0.043 0.000 1.024 441 N CA 1.230 54.182 53.050 -0.162 0.000 0.852 441 N CB -0.433 37.901 38.487 -0.254 0.000 1.003 441 N HN 0.376 nan 8.380 nan 0.000 0.424 442 W N 1.307 122.475 121.300 -0.219 0.000 2.388 442 W HA 0.056 4.716 4.660 -0.001 0.000 0.294 442 W C 2.122 178.628 176.519 -0.021 0.000 1.212 442 W CA -0.097 57.082 57.345 -0.277 0.000 1.271 442 W CB -1.265 27.662 29.460 -0.888 0.000 1.126 442 W HN 0.095 nan 8.180 nan 0.000 0.535 443 L N 1.702 123.097 121.223 0.287 0.000 2.012 443 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 443 L C 2.073 178.795 176.870 -0.246 0.000 1.073 443 L CA 2.051 57.018 54.840 0.213 0.000 0.748 443 L CB -0.926 41.200 42.059 0.111 0.000 0.891 443 L HN -0.159 nan 8.230 nan 0.000 0.431 444 K N -0.999 119.189 120.400 -0.354 0.000 2.362 444 K HA -0.027 4.292 4.320 -0.001 0.000 0.200 444 K C 1.828 178.450 176.600 0.037 0.000 1.046 444 K CA 1.103 57.153 56.287 -0.395 0.000 0.952 444 K CB -0.094 32.309 32.500 -0.160 0.000 0.753 444 K HN 0.310 nan 8.250 nan 0.000 0.466 445 S N 0.655 116.418 115.700 0.104 0.000 2.548 445 S HA 0.144 4.614 4.470 -0.001 0.000 0.215 445 S C 0.485 175.212 174.600 0.212 0.000 0.976 445 S CA -0.133 58.168 58.200 0.169 0.000 0.908 445 S CB 0.143 63.439 63.200 0.159 0.000 0.781 445 S HN 0.157 nan 8.310 nan 0.000 0.519 446 L N 1.882 123.267 121.223 0.270 0.000 2.455 446 L HA 0.143 4.483 4.340 -0.001 0.000 0.272 446 L C 1.406 178.474 176.870 0.330 0.000 1.174 446 L CA -0.354 54.672 54.840 0.310 0.000 0.869 446 L CB 0.761 43.065 42.059 0.408 0.000 1.130 446 L HN 0.133 nan 8.230 nan 0.000 0.474 447 S N 2.572 118.422 115.700 0.251 0.000 2.370 447 S HA -0.227 4.242 4.470 -0.001 0.000 0.226 447 S C 1.511 176.298 174.600 0.311 0.000 1.033 447 S CA 1.310 59.654 58.200 0.240 0.000 1.011 447 S CB -0.274 63.036 63.200 0.184 0.000 0.852 447 S HN 0.689 nan 8.310 nan 0.000 0.457 448 F N 1.484 121.537 119.950 0.172 0.000 2.171 448 F HA -0.065 4.462 4.527 -0.001 0.000 0.300 448 F C 1.778 177.743 175.800 0.276 0.000 1.090 448 F CA 0.820 58.939 58.000 0.198 0.000 1.293 448 F CB -0.558 38.467 39.000 0.042 0.000 1.013 448 F HN 0.237 nan 8.300 nan 0.000 0.486 449 F N 1.118 121.151 119.950 0.140 0.000 2.128 449 F HA -0.154 4.372 4.527 -0.001 0.000 0.295 449 F C 2.433 178.250 175.800 0.028 0.000 1.100 449 F CA 1.875 59.924 58.000 0.082 0.000 1.260 449 F CB -0.723 38.410 39.000 0.221 0.000 1.009 449 F HN -0.020 nan 8.300 nan 0.000 0.476 450 Q N -0.588 119.351 119.800 0.231 0.000 2.170 450 Q HA -0.163 4.176 4.340 -0.001 0.000 0.203 450 Q C 1.916 177.910 176.000 -0.010 0.000 0.976 450 Q CA 1.979 57.846 55.803 0.107 0.000 0.858 450 Q CB -0.509 28.350 28.738 0.202 0.000 0.907 450 Q HN 0.558 nan 8.270 nan 0.000 0.433 451 T N -2.896 111.666 114.554 0.013 0.000 3.129 451 T HA 0.064 4.414 4.350 -0.001 0.000 0.251 451 T C 0.250 174.906 174.700 -0.074 0.000 1.117 451 T CA -0.012 62.092 62.100 0.007 0.000 1.034 451 T CB -0.042 68.887 68.868 0.102 0.000 0.968 451 T HN 0.003 nan 8.240 nan 0.000 0.526 452 N N 1.133 119.713 118.700 -0.199 0.000 2.621 452 N HA 0.425 5.164 4.740 -0.001 0.000 0.237 452 N C 0.682 176.036 175.510 -0.260 0.000 0.997 452 N CA -0.277 52.631 53.050 -0.237 0.000 0.918 452 N CB 1.452 39.720 38.487 -0.364 0.000 1.122 452 N HN -0.011 nan 8.380 nan 0.000 0.510 453 S N 0.034 115.633 115.700 -0.168 0.000 2.402 453 S HA -0.174 4.296 4.470 -0.001 0.000 0.233 453 S C 1.742 176.247 174.600 -0.158 0.000 1.030 453 S CA 1.186 59.295 58.200 -0.150 0.000 1.003 453 S CB -0.028 63.119 63.200 -0.089 0.000 0.813 453 S HN 0.515 nan 8.310 nan 0.000 0.477 454 S N 0.334 115.953 115.700 -0.135 0.000 2.402 454 S HA -0.071 4.399 4.470 -0.001 0.000 0.229 454 S C 2.050 176.571 174.600 -0.132 0.000 1.021 454 S CA 0.798 58.939 58.200 -0.099 0.000 0.974 454 S CB -0.390 62.778 63.200 -0.054 0.000 0.800 454 S HN 0.633 nan 8.310 nan 0.000 0.484 455 C N 1.585 120.744 119.300 -0.236 0.000 2.466 455 C HA 0.112 4.572 4.460 -0.001 0.000 0.278 455 C C 3.051 177.781 174.990 -0.433 0.000 1.288 455 C CA 0.378 59.217 59.018 -0.298 0.000 1.722 455 C CB -1.435 26.050 27.740 -0.424 0.000 2.017 455 C HN 0.670 nan 8.230 nan 0.000 0.488 456 A N 0.765 123.199 122.820 -0.643 0.000 1.902 456 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 456 A C 2.021 179.558 177.584 -0.078 0.000 1.181 456 A CA 2.265 54.061 52.037 -0.402 0.000 0.623 456 A CB -0.601 18.214 19.000 -0.308 0.000 0.818 456 A HN 0.591 nan 8.150 nan 0.000 0.443 457 E N 0.327 120.472 120.200 -0.091 0.000 2.072 457 E HA -0.040 4.309 4.350 -0.001 0.000 0.191 457 E C 1.984 178.583 176.600 -0.003 0.000 0.985 457 E CA 1.625 58.007 56.400 -0.030 0.000 0.801 457 E CB -0.515 29.163 29.700 -0.036 0.000 0.750 457 E HN 0.447 nan 8.360 nan 0.000 0.452 458 A N 0.598 123.412 122.820 -0.012 0.000 1.908 458 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 458 A C 2.217 179.824 177.584 0.038 0.000 1.181 458 A CA 1.601 53.646 52.037 0.014 0.000 0.627 458 A CB -0.902 18.102 19.000 0.007 0.000 0.818 458 A HN 0.400 nan 8.150 nan 0.000 0.445 459 L N 0.029 121.304 121.223 0.087 0.000 2.083 459 L HA -0.117 4.223 4.340 -0.001 0.000 0.209 459 L C 2.364 179.265 176.870 0.052 0.000 1.083 459 L CA 1.756 56.653 54.840 0.095 0.000 0.752 459 L CB -0.477 41.725 42.059 0.238 0.000 0.899 459 L HN 0.167 nan 8.230 nan 0.000 0.433 460 V N -0.131 119.819 119.914 0.060 0.000 2.332 460 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 460 V C 2.604 178.705 176.094 0.012 0.000 1.055 460 V CA 1.905 64.227 62.300 0.037 0.000 1.038 460 V CB -0.786 31.058 31.823 0.036 0.000 0.651 460 V HN 0.451 nan 8.190 nan 0.000 0.450 461 K N -0.267 120.144 120.400 0.018 0.000 2.116 461 K HA 0.030 4.350 4.320 -0.001 0.000 0.203 461 K C 2.082 178.698 176.600 0.026 0.000 1.052 461 K CA 0.931 57.231 56.287 0.021 0.000 0.952 461 K CB -0.464 32.062 32.500 0.044 0.000 0.729 461 K HN 0.422 nan 8.250 nan 0.000 0.446 462 V N 1.956 121.893 119.914 0.040 0.000 2.407 462 V HA -0.100 4.020 4.120 -0.001 0.000 0.245 462 V C 2.347 178.447 176.094 0.011 0.000 1.041 462 V CA 0.807 63.155 62.300 0.080 0.000 1.040 462 V CB -0.338 31.505 31.823 0.034 0.000 0.671 462 V HN 0.169 nan 8.190 nan 0.000 0.455 463 I N 0.667 121.198 120.570 -0.066 0.000 2.315 463 I HA -0.198 3.972 4.170 -0.001 0.000 0.251 463 I C -0.306 175.679 176.117 -0.220 0.000 1.125 463 I CA 1.689 62.894 61.300 -0.158 0.000 1.392 463 I CB -0.659 37.217 38.000 -0.207 0.000 1.065 463 I HN 0.340 nan 8.210 nan 0.000 0.424 464 P HA -0.177 nan 4.420 nan 0.000 0.216 464 P C 1.231 178.447 177.300 -0.139 0.000 1.150 464 P CA 1.497 64.499 63.100 -0.164 0.000 0.837 464 P CB -0.227 31.305 31.700 -0.281 0.000 0.786 465 H N -2.826 116.274 119.070 0.051 0.000 2.462 465 H HA -0.099 4.456 4.556 -0.001 0.000 0.292 465 H C 1.880 177.262 175.328 0.090 0.000 1.049 465 H CA 0.989 57.074 56.048 0.060 0.000 1.334 465 H CB -0.850 28.942 29.762 0.049 0.000 1.404 465 H HN 0.256 nan 8.280 nan 0.000 0.544 466 Y N 1.277 121.589 120.300 0.022 0.000 2.184 466 Y HA -0.142 4.408 4.550 -0.001 0.000 0.290 466 Y C 2.376 178.301 175.900 0.042 0.000 1.129 466 Y CA 1.434 59.534 58.100 -0.000 0.000 1.144 466 Y CB -0.466 37.942 38.460 -0.086 0.000 0.995 466 Y HN 0.209 nan 8.280 nan 0.000 0.513 467 H N -0.651 118.431 119.070 0.018 0.000 2.387 467 H HA -0.105 4.451 4.556 -0.001 0.000 0.299 467 H C 1.310 176.582 175.328 -0.094 0.000 1.090 467 H CA 1.368 57.358 56.048 -0.096 0.000 1.332 467 H CB -0.177 29.578 29.762 -0.010 0.000 1.386 467 H HN 0.464 nan 8.280 nan 0.000 0.516 468 N N 0.511 119.266 118.700 0.091 0.000 2.461 468 N HA -0.019 4.721 4.740 -0.001 0.000 0.188 468 N C -0.164 175.363 175.510 0.028 0.000 1.134 468 N CA 0.063 53.147 53.050 0.056 0.000 0.878 468 N CB 0.353 38.890 38.487 0.084 0.000 0.972 468 N HN 0.210 nan 8.380 nan 0.000 0.456 469 K N -0.688 119.707 120.400 -0.008 0.000 3.341 469 K HA -0.194 4.125 4.320 -0.001 0.000 0.305 469 K C 0.479 177.096 176.600 0.028 0.000 1.270 469 K CA 0.297 56.569 56.287 -0.025 0.000 0.897 469 K CB -1.725 30.753 32.500 -0.036 0.000 1.264 469 K HN 0.286 nan 8.250 nan 0.000 0.468 470 L N 0.485 121.750 121.223 0.070 0.000 2.240 470 L HA 0.108 4.448 4.340 -0.001 0.000 0.211 470 L C 1.359 178.271 176.870 0.070 0.000 1.106 470 L CA 0.859 55.739 54.840 0.066 0.000 0.793 470 L CB -0.162 41.943 42.059 0.076 0.000 0.927 470 L HN 0.317 nan 8.230 nan 0.000 0.446 471 I N -3.582 117.056 120.570 0.114 0.000 2.969 471 I HA 0.471 4.640 4.170 -0.001 0.000 0.307 471 I C -1.327 174.922 176.117 0.219 0.000 1.149 471 I CA -1.177 60.205 61.300 0.136 0.000 1.008 471 I CB 2.029 40.109 38.000 0.133 0.000 1.232 471 I HN -0.149 nan 8.210 nan 0.000 0.435 472 D N 2.373 122.903 120.400 0.216 0.000 2.478 472 D HA 0.245 4.885 4.640 -0.001 0.000 0.263 472 D C 0.575 177.111 176.300 0.392 0.000 1.153 472 D CA -0.601 53.593 54.000 0.323 0.000 1.038 472 D CB 0.738 41.675 40.800 0.227 0.000 1.120 472 D HN 0.569 nan 8.370 nan 0.000 0.564 473 F N 0.087 120.240 119.950 0.338 0.000 2.161 473 F HA -0.177 4.350 4.527 -0.001 0.000 0.300 473 F C 2.463 178.297 175.800 0.057 0.000 1.089 473 F CA 1.839 59.919 58.000 0.133 0.000 1.282 473 F CB -0.396 38.765 39.000 0.270 0.000 1.010 473 F HN 0.350 nan 8.300 nan 0.000 0.485 474 S N -0.398 115.347 115.700 0.074 0.000 2.383 474 S HA -0.249 4.221 4.470 -0.001 0.000 0.229 474 S C 1.963 176.492 174.600 -0.117 0.000 1.030 474 S CA 1.717 59.891 58.200 -0.043 0.000 1.002 474 S CB -0.335 62.910 63.200 0.074 0.000 0.829 474 S HN 0.650 nan 8.310 nan 0.000 0.467 475 Q N -0.118 119.649 119.800 -0.055 0.000 2.172 475 Q HA 0.002 4.341 4.340 -0.001 0.000 0.200 475 Q C 2.281 178.202 176.000 -0.133 0.000 0.964 475 Q CA 1.352 57.124 55.803 -0.052 0.000 0.855 475 Q CB -0.179 28.568 28.738 0.014 0.000 0.918 475 Q HN 0.439 nan 8.270 nan 0.000 0.444 476 V N 1.268 121.046 119.914 -0.227 0.000 2.295 476 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 476 V C 2.192 178.018 176.094 -0.447 0.000 1.049 476 V CA 1.593 63.693 62.300 -0.334 0.000 1.024 476 V CB -0.499 31.013 31.823 -0.518 0.000 0.648 476 V HN 0.364 nan 8.190 nan 0.000 0.447 477 L N -0.538 120.304 121.223 -0.634 0.000 2.012 477 L HA -0.281 4.059 4.340 -0.001 0.000 0.210 477 L C 2.654 179.319 176.870 -0.343 0.000 1.073 477 L CA 2.135 56.581 54.840 -0.656 0.000 0.748 477 L CB -0.614 41.110 42.059 -0.559 0.000 0.891 477 L HN 0.412 nan 8.230 nan 0.000 0.431 478 Q N 0.205 119.906 119.800 -0.166 0.000 2.084 478 Q HA -0.211 4.129 4.340 -0.001 0.000 0.202 478 Q C 2.370 178.358 176.000 -0.021 0.000 0.978 478 Q CA 1.495 57.280 55.803 -0.031 0.000 0.844 478 Q CB -0.014 28.716 28.738 -0.013 0.000 0.898 478 Q HN 0.492 nan 8.270 nan 0.000 0.426 479 L N -0.531 120.652 121.223 -0.066 0.000 2.056 479 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 479 L C 2.360 179.214 176.870 -0.027 0.000 1.078 479 L CA 0.692 55.512 54.840 -0.033 0.000 0.749 479 L CB -0.329 41.709 42.059 -0.034 0.000 0.901 479 L HN 0.136 nan 8.230 nan 0.000 0.433 480 V N -0.739 119.113 119.914 -0.103 0.000 2.270 480 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 480 V C 2.246 178.370 176.094 0.051 0.000 1.043 480 V CA 1.689 63.942 62.300 -0.079 0.000 1.014 480 V CB -0.563 31.148 31.823 -0.186 0.000 0.645 480 V HN 0.211 nan 8.190 nan 0.000 0.447 481 F N 0.681 120.672 119.950 0.069 0.000 2.365 481 F HA -0.051 4.476 4.527 -0.001 0.000 0.300 481 F C 2.611 178.466 175.800 0.093 0.000 1.090 481 F CA 0.939 59.006 58.000 0.113 0.000 1.408 481 F CB -1.215 37.875 39.000 0.151 0.000 1.060 481 F HN 0.061 nan 8.300 nan 0.000 0.534 482 S N -0.287 115.548 115.700 0.226 0.000 2.447 482 S HA -0.053 4.417 4.470 -0.001 0.000 0.233 482 S C 2.161 176.843 174.600 0.136 0.000 1.006 482 S CA 0.843 59.133 58.200 0.150 0.000 0.957 482 S CB -0.345 62.908 63.200 0.090 0.000 0.773 482 S HN 0.322 nan 8.310 nan 0.000 0.507 483 A N 1.540 124.435 122.820 0.124 0.000 2.251 483 A HA 0.264 4.584 4.320 -0.001 0.000 0.209 483 A C 1.156 178.797 177.584 0.095 0.000 1.187 483 A CA -0.058 52.029 52.037 0.084 0.000 0.823 483 A CB -0.321 18.703 19.000 0.040 0.000 0.846 483 A HN 0.469 nan 8.150 nan 0.000 0.486 484 S N -0.270 115.531 115.700 0.168 0.000 2.563 484 S HA 0.196 4.666 4.470 -0.001 0.000 0.284 484 S C 0.300 175.051 174.600 0.252 0.000 1.331 484 S CA 0.431 58.740 58.200 0.183 0.000 1.047 484 S CB 0.953 64.352 63.200 0.331 0.000 0.859 484 S HN 0.495 nan 8.310 nan 0.000 0.514 485 E N 0.939 121.229 120.200 0.151 0.000 2.467 485 E HA 0.124 4.474 4.350 -0.001 0.000 0.213 485 E C -0.451 176.040 176.600 -0.181 0.000 0.823 485 E CA -0.028 56.379 56.400 0.012 0.000 1.233 485 E CB 0.426 30.104 29.700 -0.036 0.000 1.233 485 E HN 0.610 nan 8.360 nan 0.000 0.585 486 K N 1.453 121.824 120.400 -0.048 0.000 2.339 486 K HA 0.455 4.774 4.320 -0.001 0.000 0.264 486 K C -1.136 175.538 176.600 0.123 0.000 0.986 486 K CA -0.439 55.778 56.287 -0.117 0.000 0.866 486 K CB 0.919 33.394 32.500 -0.042 0.000 1.103 486 K HN -0.052 nan 8.250 nan 0.000 0.441 487 F N -0.099 119.840 119.950 -0.018 0.000 2.725 487 F HA 0.361 4.887 4.527 -0.001 0.000 0.311 487 F C -2.986 172.631 175.800 -0.305 0.000 1.121 487 F CA -2.417 55.457 58.000 -0.210 0.000 0.978 487 F CB 0.117 39.118 39.000 0.001 0.000 1.274 487 F HN 0.266 nan 8.300 nan 0.000 0.440 488 P HA 0.472 nan 4.420 nan 0.000 0.269 488 P C -0.729 176.566 177.300 -0.009 0.000 1.215 488 P CA -0.033 62.947 63.100 -0.201 0.000 0.780 488 P CB 1.560 33.094 31.700 -0.277 0.000 0.898 489 I N -1.931 118.623 120.570 -0.026 0.000 2.828 489 I HA 0.664 4.833 4.170 -0.001 0.000 0.302 489 I C -0.960 175.152 176.117 -0.010 0.000 1.101 489 I CA -1.208 60.109 61.300 0.028 0.000 1.031 489 I CB 2.615 40.628 38.000 0.022 0.000 1.231 489 I HN 0.322 nan 8.210 nan 0.000 0.427 490 Q N 4.052 123.848 119.800 -0.006 0.000 2.281 490 Q HA 0.296 4.636 4.340 -0.001 0.000 0.263 490 Q C -1.548 174.439 176.000 -0.021 0.000 0.989 490 Q CA -0.637 55.155 55.803 -0.019 0.000 0.852 490 Q CB 2.361 31.086 28.738 -0.021 0.000 1.337 490 Q HN 0.829 nan 8.270 nan 0.000 0.418 491 E N 2.483 122.670 120.200 -0.020 0.000 2.318 491 E HA 0.247 4.597 4.350 -0.001 0.000 0.265 491 E C -0.677 175.910 176.600 -0.022 0.000 1.069 491 E CA -0.568 55.819 56.400 -0.021 0.000 0.893 491 E CB 0.452 30.141 29.700 -0.018 0.000 1.076 491 E HN 0.724 nan 8.360 nan 0.000 0.414 492 N N 1.315 120.001 118.700 -0.023 0.000 2.678 492 N HA -0.224 4.515 4.740 -0.001 0.000 0.268 492 N C -1.119 174.381 175.510 -0.017 0.000 1.010 492 N CA 0.828 53.866 53.050 -0.019 0.000 0.784 492 N CB -1.056 37.424 38.487 -0.013 0.000 0.905 492 N HN 0.506 nan 8.380 nan 0.000 0.552 493 Q N 0.857 120.643 119.800 -0.023 0.000 2.327 493 Q HA 0.262 4.602 4.340 -0.001 0.000 0.254 493 Q C -1.790 174.207 176.000 -0.005 0.000 0.952 493 Q CA -1.473 54.319 55.803 -0.018 0.000 0.884 493 Q CB 0.467 29.186 28.738 -0.032 0.000 1.224 493 Q HN 0.302 nan 8.270 nan 0.000 0.422 494 P HA -0.094 nan 4.420 nan 0.000 0.264 494 P C 0.211 177.523 177.300 0.020 0.000 1.193 494 P CA -0.057 63.048 63.100 0.010 0.000 0.763 494 P CB 0.773 32.479 31.700 0.009 0.000 0.810 495 L N 6.494 127.730 121.223 0.023 0.000 2.042 495 L HA -0.083 4.256 4.340 -0.001 0.000 0.210 495 L C -0.839 176.052 176.870 0.035 0.000 1.076 495 L CA 2.316 57.176 54.840 0.033 0.000 0.749 495 L CB -2.235 39.841 42.059 0.027 0.000 0.893 495 L HN 0.301 nan 8.230 nan 0.000 0.432 496 P HA -0.180 nan 4.420 nan 0.000 0.215 496 P C 1.283 178.604 177.300 0.035 0.000 1.157 496 P CA 1.577 64.692 63.100 0.025 0.000 0.874 496 P CB 0.045 31.756 31.700 0.018 0.000 0.790 497 E N -0.942 119.281 120.200 0.039 0.000 2.106 497 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 497 E C 2.202 178.852 176.600 0.085 0.000 0.984 497 E CA 1.003 57.434 56.400 0.053 0.000 0.806 497 E CB -0.793 28.931 29.700 0.040 0.000 0.750 497 E HN 0.281 nan 8.360 nan 0.000 0.458 498 Q N 0.093 119.942 119.800 0.081 0.000 2.061 498 Q HA -0.117 4.222 4.340 -0.001 0.000 0.204 498 Q C 2.410 178.475 176.000 0.108 0.000 0.984 498 Q CA 1.089 56.966 55.803 0.123 0.000 0.846 498 Q CB -0.406 28.413 28.738 0.135 0.000 0.902 498 Q HN 0.364 nan 8.270 nan 0.000 0.421 499 L N -0.166 121.095 121.223 0.065 0.000 2.131 499 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 499 L C 2.518 179.400 176.870 0.020 0.000 1.092 499 L CA 0.698 55.556 54.840 0.030 0.000 0.759 499 L CB -0.407 41.664 42.059 0.020 0.000 0.903 499 L HN 0.241 nan 8.230 nan 0.000 0.435 500 M N -1.015 118.610 119.600 0.043 0.000 2.132 500 M HA -0.212 4.267 4.480 -0.001 0.000 0.263 500 M C 2.377 178.690 176.300 0.022 0.000 1.065 500 M CA 1.760 57.075 55.300 0.026 0.000 1.122 500 M CB -0.896 31.727 32.600 0.039 0.000 1.365 500 M HN 0.188 nan 8.290 nan 0.000 0.411 501 F N 1.167 121.071 119.950 -0.076 0.000 2.095 501 F HA -0.219 4.307 4.527 -0.001 0.000 0.298 501 F C 2.036 177.732 175.800 -0.172 0.000 1.104 501 F CA 1.573 59.509 58.000 -0.107 0.000 1.232 501 F CB -0.303 38.645 39.000 -0.088 0.000 0.987 501 F HN 0.011 nan 8.300 nan 0.000 0.475 502 L N -0.079 121.099 121.223 -0.076 0.000 2.093 502 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 502 L C 2.706 179.453 176.870 -0.205 0.000 1.085 502 L CA 1.388 56.100 54.840 -0.214 0.000 0.755 502 L CB -0.962 40.992 42.059 -0.174 0.000 0.904 502 L HN 0.308 nan 8.230 nan 0.000 0.435 503 S N -0.563 115.052 115.700 -0.141 0.000 2.402 503 S HA -0.199 4.271 4.470 -0.001 0.000 0.229 503 S C 1.837 176.345 174.600 -0.153 0.000 1.021 503 S CA 1.272 59.401 58.200 -0.117 0.000 0.974 503 S CB -0.535 62.620 63.200 -0.074 0.000 0.800 503 S HN 0.487 nan 8.310 nan 0.000 0.484 504 N N 1.589 120.162 118.700 -0.211 0.000 2.171 504 N HA -0.063 4.677 4.740 -0.001 0.000 0.184 504 N C 1.838 177.172 175.510 -0.295 0.000 1.021 504 N CA 1.302 54.210 53.050 -0.237 0.000 0.854 504 N CB -0.530 37.795 38.487 -0.270 0.000 0.994 504 N HN 0.408 nan 8.380 nan 0.000 0.426 505 L N 2.228 123.189 121.223 -0.436 0.000 2.042 505 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 505 L C 2.316 179.048 176.870 -0.231 0.000 1.076 505 L CA 1.895 56.489 54.840 -0.411 0.000 0.749 505 L CB -1.040 40.707 42.059 -0.519 0.000 0.893 505 L HN 0.162 nan 8.230 nan 0.000 0.432 506 E N 0.254 120.342 120.200 -0.188 0.000 2.160 506 E HA -0.233 4.116 4.350 -0.001 0.000 0.195 506 E C 1.741 178.284 176.600 -0.094 0.000 0.991 506 E CA 1.606 57.935 56.400 -0.118 0.000 0.810 506 E CB -0.158 29.484 29.700 -0.097 0.000 0.742 506 E HN 0.549 nan 8.360 nan 0.000 0.466 507 K N 0.083 120.419 120.400 -0.107 0.000 2.417 507 K HA 0.096 4.416 4.320 -0.001 0.000 0.196 507 K C 0.234 176.786 176.600 -0.080 0.000 1.023 507 K CA -0.217 56.021 56.287 -0.080 0.000 1.122 507 K CB 0.404 32.857 32.500 -0.078 0.000 0.850 507 K HN 0.100 nan 8.250 nan 0.000 0.521 508 Q N 1.246 120.987 119.800 -0.099 0.000 2.382 508 Q HA 0.068 4.408 4.340 -0.001 0.000 0.229 508 Q C 0.372 176.343 176.000 -0.049 0.000 1.006 508 Q CA 0.215 55.964 55.803 -0.091 0.000 0.916 508 Q CB 1.056 29.716 28.738 -0.129 0.000 1.235 508 Q HN 0.239 nan 8.270 nan 0.000 0.512 509 T N -1.366 113.167 114.554 -0.034 0.000 2.813 509 T HA 0.123 4.473 4.350 -0.001 0.000 0.297 509 T C -1.799 172.916 174.700 0.024 0.000 1.036 509 T CA -1.400 60.705 62.100 0.009 0.000 1.044 509 T CB 0.177 69.055 68.868 0.017 0.000 0.993 509 T HN 0.257 nan 8.240 nan 0.000 0.535 510 P HA -0.186 nan 4.420 nan 0.000 0.212 510 P C 1.267 178.576 177.300 0.014 0.000 1.174 510 P CA 1.067 64.228 63.100 0.102 0.000 0.934 510 P CB -0.167 31.674 31.700 0.235 0.000 0.791 511 F N 0.155 119.958 119.950 -0.245 0.000 2.095 511 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 511 F C 2.171 177.901 175.800 -0.116 0.000 1.104 511 F CA 1.788 59.546 58.000 -0.402 0.000 1.232 511 F CB -1.078 37.675 39.000 -0.411 0.000 0.987 511 F HN -0.141 nan 8.300 nan 0.000 0.475 512 A N 0.227 122.950 122.820 -0.161 0.000 1.902 512 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 512 A C 2.342 179.803 177.584 -0.205 0.000 1.181 512 A CA 1.929 53.831 52.037 -0.225 0.000 0.623 512 A CB -0.896 18.044 19.000 -0.100 0.000 0.818 512 A HN 0.510 nan 8.150 nan 0.000 0.443 513 K N -0.374 119.946 120.400 -0.133 0.000 2.057 513 K HA -0.034 4.286 4.320 -0.001 0.000 0.206 513 K C 2.146 178.699 176.600 -0.078 0.000 1.050 513 K CA 1.133 57.358 56.287 -0.103 0.000 0.935 513 K CB -0.322 32.142 32.500 -0.060 0.000 0.715 513 K HN 0.347 nan 8.250 nan 0.000 0.439 514 A N 0.751 123.528 122.820 -0.073 0.000 1.877 514 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 514 A C 2.234 179.791 177.584 -0.044 0.000 1.186 514 A CA 1.596 53.624 52.037 -0.015 0.000 0.620 514 A CB -0.656 18.392 19.000 0.080 0.000 0.822 514 A HN 0.170 nan 8.150 nan 0.000 0.443 515 V N -0.077 119.733 119.914 -0.173 0.000 2.295 515 V HA -0.177 3.943 4.120 -0.001 0.000 0.246 515 V C 2.835 178.923 176.094 -0.011 0.000 1.049 515 V CA 2.010 64.258 62.300 -0.086 0.000 1.024 515 V CB -1.447 30.193 31.823 -0.306 0.000 0.648 515 V HN 0.615 nan 8.190 nan 0.000 0.447 516 G N -1.202 107.563 108.800 -0.058 0.000 2.418 516 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.217 516 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.217 516 G C 1.931 176.909 174.900 0.130 0.000 1.158 516 G CA 1.305 46.423 45.100 0.030 0.000 0.771 516 G HN 0.503 nan 8.290 nan 0.000 0.545 517 S N -0.167 115.579 115.700 0.076 0.000 2.402 517 S HA -0.085 4.384 4.470 -0.001 0.000 0.229 517 S C 2.537 177.226 174.600 0.148 0.000 1.021 517 S CA 1.731 60.005 58.200 0.124 0.000 0.974 517 S CB -0.385 62.856 63.200 0.067 0.000 0.800 517 S HN 0.333 nan 8.310 nan 0.000 0.484 518 S N 0.607 116.381 115.700 0.124 0.000 2.371 518 S HA 0.037 4.506 4.470 -0.001 0.000 0.224 518 S C 1.795 176.453 174.600 0.096 0.000 1.029 518 S CA 0.948 59.243 58.200 0.158 0.000 0.978 518 S CB -0.372 62.998 63.200 0.283 0.000 0.833 518 S HN 0.517 nan 8.310 nan 0.000 0.466 519 I N 0.793 121.361 120.570 -0.003 0.000 2.394 519 I HA -0.086 4.083 4.170 -0.001 0.000 0.251 519 I C 2.086 178.115 176.117 -0.147 0.000 1.136 519 I CA 1.163 62.334 61.300 -0.215 0.000 1.425 519 I CB -1.437 36.370 38.000 -0.322 0.000 1.079 519 I HN 0.414 nan 8.210 nan 0.000 0.425 520 Y N 2.365 122.604 120.300 -0.103 0.000 2.333 520 Y HA -0.189 4.360 4.550 -0.001 0.000 0.290 520 Y C 2.390 178.227 175.900 -0.106 0.000 1.144 520 Y CA 1.424 59.455 58.100 -0.115 0.000 1.228 520 Y CB -0.068 38.421 38.460 0.048 0.000 0.985 520 Y HN 0.018 nan 8.280 nan 0.000 0.542 521 K N 0.030 120.376 120.400 -0.090 0.000 2.211 521 K HA -0.097 4.222 4.320 -0.001 0.000 0.203 521 K C 1.955 178.436 176.600 -0.199 0.000 1.050 521 K CA 1.123 57.338 56.287 -0.119 0.000 0.945 521 K CB -0.377 32.115 32.500 -0.012 0.000 0.732 521 K HN 0.421 nan 8.250 nan 0.000 0.451 522 L N 0.221 121.296 121.223 -0.247 0.000 2.209 522 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 522 L C 2.314 178.964 176.870 -0.367 0.000 1.094 522 L CA 0.291 54.943 54.840 -0.314 0.000 0.790 522 L CB -0.371 41.402 42.059 -0.477 0.000 0.932 522 L HN -0.154 nan 8.230 nan 0.000 0.447 523 V N 0.264 119.906 119.914 -0.453 0.000 2.295 523 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 523 V C 2.751 178.596 176.094 -0.415 0.000 1.049 523 V CA 2.563 64.581 62.300 -0.471 0.000 1.024 523 V CB -0.862 30.565 31.823 -0.660 0.000 0.648 523 V HN 0.662 nan 8.190 nan 0.000 0.447 524 T N -2.173 112.076 114.554 -0.508 0.000 2.937 524 T HA 0.036 4.386 4.350 -0.001 0.000 0.260 524 T C 1.872 176.463 174.700 -0.182 0.000 1.051 524 T CA 1.209 63.108 62.100 -0.337 0.000 1.141 524 T CB -0.326 68.328 68.868 -0.358 0.000 0.879 524 T HN 0.448 nan 8.240 nan 0.000 0.459 525 G N 1.060 109.765 108.800 -0.159 0.000 2.539 525 G HA2 0.127 4.086 3.960 -0.001 0.000 0.215 525 G HA3 0.127 4.086 3.960 -0.001 0.000 0.215 525 G C 1.383 176.263 174.900 -0.032 0.000 1.141 525 G CA -0.074 44.980 45.100 -0.077 0.000 0.806 525 G HN 0.527 nan 8.290 nan 0.000 0.533 526 K N -0.124 120.258 120.400 -0.030 0.000 2.501 526 K HA 0.150 4.470 4.320 -0.001 0.000 0.204 526 K C 0.262 176.926 176.600 0.106 0.000 1.067 526 K CA -0.329 56.007 56.287 0.082 0.000 1.060 526 K CB 0.748 33.389 32.500 0.234 0.000 0.873 526 K HN -0.016 nan 8.250 nan 0.000 0.540 527 N N 1.278 119.972 118.700 -0.010 0.000 2.782 527 N HA -0.201 4.539 4.740 -0.001 0.000 0.251 527 N C -0.269 175.246 175.510 0.007 0.000 1.101 527 N CA 0.503 53.543 53.050 -0.017 0.000 0.764 527 N CB -1.502 36.992 38.487 0.012 0.000 1.122 527 N HN 0.331 nan 8.380 nan 0.000 0.561 528 L N 1.215 122.402 121.223 -0.059 0.000 2.578 528 L HA 0.001 4.341 4.340 -0.001 0.000 0.279 528 L C 0.287 177.101 176.870 -0.094 0.000 1.227 528 L CA 0.257 55.036 54.840 -0.102 0.000 0.900 528 L CB 0.364 42.100 42.059 -0.538 0.000 1.144 528 L HN 0.116 nan 8.230 nan 0.000 0.496 529 S N 5.386 121.081 115.700 -0.009 0.000 2.544 529 S HA -0.036 4.434 4.470 -0.001 0.000 0.290 529 S C 0.995 175.570 174.600 -0.043 0.000 1.276 529 S CA -0.536 57.654 58.200 -0.016 0.000 1.075 529 S CB 1.004 64.213 63.200 0.015 0.000 0.849 529 S HN 0.658 nan 8.310 nan 0.000 0.494 530 L N 3.433 124.595 121.223 -0.102 0.000 2.043 530 L HA -0.175 4.165 4.340 -0.001 0.000 0.212 530 L C 1.770 178.587 176.870 -0.089 0.000 1.075 530 L CA 1.938 56.671 54.840 -0.178 0.000 0.752 530 L CB -0.477 41.496 42.059 -0.144 0.000 0.891 530 L HN 0.621 nan 8.230 nan 0.000 0.432 531 D N -1.385 119.015 120.400 -0.000 0.000 2.144 531 D HA -0.227 4.413 4.640 -0.001 0.000 0.199 531 D C 2.010 178.354 176.300 0.072 0.000 0.984 531 D CA 1.224 55.250 54.000 0.044 0.000 0.834 531 D CB -0.163 40.671 40.800 0.056 0.000 0.955 531 D HN 0.376 nan 8.370 nan 0.000 0.465 532 F N 1.849 121.748 119.950 -0.086 0.000 2.146 532 F HA -0.041 4.486 4.527 -0.001 0.000 0.298 532 F C 2.255 177.960 175.800 -0.159 0.000 1.096 532 F CA 1.055 58.992 58.000 -0.104 0.000 1.275 532 F CB -0.296 38.635 39.000 -0.114 0.000 1.008 532 F HN -0.095 nan 8.300 nan 0.000 0.480 533 A N -0.718 121.999 122.820 -0.172 0.000 1.902 533 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 533 A C 2.382 179.927 177.584 -0.066 0.000 1.181 533 A CA 2.037 53.910 52.037 -0.273 0.000 0.623 533 A CB -1.237 17.526 19.000 -0.394 0.000 0.818 533 A HN 0.389 nan 8.150 nan 0.000 0.443 534 S N -0.504 115.229 115.700 0.054 0.000 2.402 534 S HA -0.176 4.294 4.470 -0.001 0.000 0.229 534 S C 2.067 176.659 174.600 -0.013 0.000 1.021 534 S CA 1.380 59.672 58.200 0.153 0.000 0.974 534 S CB -0.259 63.034 63.200 0.156 0.000 0.800 534 S HN 0.691 nan 8.310 nan 0.000 0.484 535 Q N 0.500 120.234 119.800 -0.112 0.000 2.046 535 Q HA -0.022 4.317 4.340 -0.001 0.000 0.200 535 Q C 2.138 178.018 176.000 -0.200 0.000 0.975 535 Q CA 1.254 56.965 55.803 -0.154 0.000 0.836 535 Q CB -0.324 28.287 28.738 -0.211 0.000 0.896 535 Q HN 0.524 nan 8.270 nan 0.000 0.428 536 I N 0.433 120.799 120.570 -0.340 0.000 2.208 536 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 536 I C 2.287 178.320 176.117 -0.139 0.000 1.097 536 I CA 0.648 61.778 61.300 -0.284 0.000 1.363 536 I CB -0.261 37.469 38.000 -0.451 0.000 1.051 536 I HN 0.222 nan 8.210 nan 0.000 0.413 537 L N 1.043 122.200 121.223 -0.109 0.000 2.046 537 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 537 L C 2.399 179.221 176.870 -0.079 0.000 1.077 537 L CA 1.893 56.683 54.840 -0.083 0.000 0.747 537 L CB -0.641 41.380 42.059 -0.064 0.000 0.896 537 L HN 0.086 nan 8.230 nan 0.000 0.432 538 K N -0.646 119.713 120.400 -0.069 0.000 2.097 538 K HA -0.162 4.158 4.320 -0.001 0.000 0.206 538 K C 1.954 178.525 176.600 -0.049 0.000 1.049 538 K CA 1.588 57.840 56.287 -0.059 0.000 0.933 538 K CB -0.129 32.343 32.500 -0.047 0.000 0.717 538 K HN 0.486 nan 8.250 nan 0.000 0.442 539 E N 0.587 120.763 120.200 -0.039 0.000 2.051 539 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 539 E C 2.124 178.728 176.600 0.007 0.000 0.991 539 E CA 1.120 57.514 56.400 -0.011 0.000 0.799 539 E CB -0.135 29.575 29.700 0.017 0.000 0.748 539 E HN 0.302 nan 8.360 nan 0.000 0.449 540 A N 1.110 123.953 122.820 0.038 0.000 1.908 540 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 540 A C 2.311 179.921 177.584 0.044 0.000 1.181 540 A CA 1.935 54.058 52.037 0.144 0.000 0.627 540 A CB -0.692 18.301 19.000 -0.011 0.000 0.818 540 A HN 0.228 nan 8.150 nan 0.000 0.445 541 S N -0.582 115.093 115.700 -0.041 0.000 2.368 541 S HA -0.127 4.343 4.470 -0.001 0.000 0.225 541 S C 1.878 176.400 174.600 -0.131 0.000 1.030 541 S CA 1.500 59.651 58.200 -0.082 0.000 0.999 541 S CB -0.513 62.638 63.200 -0.081 0.000 0.844 541 S HN 0.487 nan 8.310 nan 0.000 0.459 542 I N 1.033 121.531 120.570 -0.120 0.000 2.252 542 I HA -0.146 4.023 4.170 -0.001 0.000 0.245 542 I C 2.153 178.125 176.117 -0.242 0.000 1.102 542 I CA 0.937 62.154 61.300 -0.138 0.000 1.385 542 I CB -0.298 37.650 38.000 -0.087 0.000 1.064 542 I HN 0.290 nan 8.210 nan 0.000 0.414 543 L N 0.305 121.336 121.223 -0.321 0.000 2.083 543 L HA -0.177 4.163 4.340 -0.001 0.000 0.209 543 L C 1.622 177.767 176.870 -1.208 0.000 1.083 543 L CA 0.937 55.397 54.840 -0.633 0.000 0.752 543 L CB -0.449 41.235 42.059 -0.625 0.000 0.899 543 L HN 0.334 nan 8.230 nan 0.000 0.433 544 E N 0.000 119.553 120.200 -1.078 0.000 2.725 544 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 544 E CA 0.000 55.706 56.400 -1.156 0.000 0.976 544 E CB 0.000 29.356 29.700 -0.573 0.000 0.812 544 E HN 0.000 nan 8.360 nan 0.000 0.440