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 3idu_1_A DATA FIRST_RESID 423 DATA SEQUENCE TDYDKLSNLX XTFEFPDLTV EIKGPDVVGV NKLAEYEVHV KNLGGIGVPS DATA SEQUENCE TKVRVYINGT LYKNWTVSLG PKEEKVLTFN WTPTQEGXYR INATVDEENT DATA SEQUENCE VVELNENNNV ATFDVSVV 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 423 T HA 0.000 nan 4.350 nan 0.000 0.228 423 T C 0.000 174.469 174.700 -0.385 0.000 1.109 423 T CA 0.000 61.980 62.100 -0.199 0.000 1.349 423 T CB 0.000 68.838 68.868 -0.051 0.000 0.612 424 D N 1.549 121.702 120.400 -0.411 0.000 2.383 424 D HA 0.387 4.973 4.640 -0.091 0.000 0.252 424 D C -1.178 174.784 176.300 -0.563 0.000 1.166 424 D CA 0.667 54.470 54.000 -0.327 0.000 0.879 424 D CB 0.424 41.119 40.800 -0.175 0.000 1.164 424 D HN 0.377 nan 8.370 nan 0.000 0.462 425 Y N 1.762 122.073 120.300 0.019 0.000 2.396 425 Y HA 0.213 4.708 4.550 -0.091 0.000 0.332 425 Y C -0.025 175.881 175.900 0.010 0.000 1.034 425 Y CA -0.997 57.112 58.100 0.014 0.000 1.057 425 Y CB 1.803 40.271 38.460 0.013 0.000 1.220 425 Y HN 0.284 nan 8.280 nan 0.000 0.440 426 D N 0.048 120.549 120.400 0.170 0.000 2.759 426 D HA 0.185 4.770 4.640 -0.091 0.000 0.321 426 D C 0.283 176.629 176.300 0.075 0.000 1.267 426 D CA -0.922 53.134 54.000 0.093 0.000 0.933 426 D CB 0.575 41.407 40.800 0.053 0.000 1.431 426 D HN 0.238 nan 8.370 nan 0.000 0.504 427 K N -0.193 120.236 120.400 0.047 0.000 2.585 427 K HA -0.053 4.213 4.320 -0.091 0.000 0.194 427 K C 0.650 177.271 176.600 0.036 0.000 1.037 427 K CA 0.690 56.998 56.287 0.035 0.000 0.964 427 K CB -0.250 32.264 32.500 0.024 0.000 0.787 427 K HN 0.387 nan 8.250 nan 0.000 0.488 428 L N 0.170 121.419 121.223 0.044 0.000 2.858 428 L HA 0.291 4.576 4.340 -0.091 0.000 0.251 428 L C -0.362 176.540 176.870 0.054 0.000 1.149 428 L CA 0.015 54.880 54.840 0.042 0.000 0.955 428 L CB 0.774 42.854 42.059 0.036 0.000 1.289 428 L HN 0.154 nan 8.230 nan 0.000 0.542 429 S N 0.003 115.752 115.700 0.082 0.000 2.776 429 S HA 0.604 5.019 4.470 -0.091 0.000 0.284 429 S C -0.922 173.809 174.600 0.219 0.000 1.160 429 S CA -0.552 57.723 58.200 0.124 0.000 1.051 429 S CB 0.406 63.666 63.200 0.100 0.000 1.037 429 S HN 0.320 nan 8.310 nan 0.000 0.485 430 N N 2.479 121.279 118.700 0.167 0.000 2.362 430 N HA 0.549 5.235 4.740 -0.091 0.000 0.299 430 N C -0.383 175.201 175.510 0.123 0.000 1.170 430 N CA -0.815 52.298 53.050 0.105 0.000 0.825 430 N CB 1.445 39.938 38.487 0.009 0.000 1.299 430 N HN 0.646 nan 8.380 nan 0.000 0.502 435 F N 1.711 121.712 119.950 0.085 0.000 2.825 435 F HA 0.394 4.867 4.527 -0.091 0.000 0.322 435 F C 1.670 177.472 175.800 0.004 0.000 1.127 435 F CA -0.511 57.520 58.000 0.052 0.000 1.164 435 F CB 0.982 39.999 39.000 0.028 0.000 1.101 435 F HN 0.481 nan 8.300 nan 0.000 0.529 436 E N 0.258 120.517 120.200 0.099 0.000 2.479 436 E HA 0.178 4.474 4.350 -0.091 0.000 0.193 436 E C -0.517 175.764 176.600 -0.532 0.000 1.049 436 E CA 0.487 56.759 56.400 -0.214 0.000 0.870 436 E CB 0.170 29.662 29.700 -0.347 0.000 0.944 436 E HN 0.196 nan 8.360 nan 0.000 0.492 437 F N 0.433 120.414 119.950 0.052 0.000 2.601 437 F HA 0.367 4.839 4.527 -0.091 0.000 0.309 437 F C -2.267 173.556 175.800 0.039 0.000 1.089 437 F CA -2.468 55.554 58.000 0.036 0.000 0.940 437 F CB 2.232 41.242 39.000 0.016 0.000 1.273 437 F HN -0.274 nan 8.300 nan 0.000 0.450 438 P HA 0.266 nan 4.420 nan 0.000 0.279 438 P C -1.431 175.947 177.300 0.130 0.000 1.276 438 P CA -0.197 62.991 63.100 0.146 0.000 0.801 438 P CB 1.746 33.511 31.700 0.107 0.000 1.127 439 D N 0.199 120.650 120.400 0.086 0.000 2.365 439 D HA 0.289 4.875 4.640 -0.091 0.000 0.235 439 D C -0.920 175.407 176.300 0.046 0.000 1.368 439 D CA -0.271 53.763 54.000 0.057 0.000 1.001 439 D CB 0.123 40.949 40.800 0.043 0.000 1.364 439 D HN 0.124 nan 8.370 nan 0.000 0.577 440 L N 2.099 123.347 121.223 0.041 0.000 2.349 440 L HA 0.584 4.870 4.340 -0.091 0.000 0.275 440 L C 0.818 177.707 176.870 0.032 0.000 1.115 440 L CA -0.062 54.799 54.840 0.035 0.000 0.820 440 L CB 1.656 43.736 42.059 0.035 0.000 1.135 440 L HN 0.290 nan 8.230 nan 0.000 0.445 441 T N 2.091 116.664 114.554 0.031 0.000 2.883 441 T HA 0.724 5.019 4.350 -0.091 0.000 0.301 441 T C -1.241 173.481 174.700 0.036 0.000 1.158 441 T CA -0.480 61.640 62.100 0.034 0.000 1.007 441 T CB 1.740 70.629 68.868 0.036 0.000 1.186 441 T HN 0.433 nan 8.240 nan 0.000 0.499 442 V N 0.419 120.360 119.914 0.044 0.000 2.925 442 V HA 0.900 4.965 4.120 -0.091 0.000 0.311 442 V C -1.046 175.089 176.094 0.069 0.000 1.104 442 V CA -0.768 61.562 62.300 0.051 0.000 0.954 442 V CB 2.007 33.857 31.823 0.045 0.000 1.022 442 V HN 0.982 nan 8.190 nan 0.000 0.427 443 E N 1.910 122.162 120.200 0.087 0.000 2.343 443 E HA 0.653 4.948 4.350 -0.091 0.000 0.278 443 E C -1.860 174.811 176.600 0.117 0.000 0.910 443 E CA -0.823 55.633 56.400 0.092 0.000 0.757 443 E CB 2.821 32.546 29.700 0.041 0.000 1.218 443 E HN 0.826 nan 8.360 nan 0.000 0.435 444 I N 2.978 123.628 120.570 0.133 0.000 2.412 444 I HA 0.412 4.528 4.170 -0.091 0.000 0.296 444 I C -0.313 175.786 176.117 -0.030 0.000 0.987 444 I CA -0.554 60.793 61.300 0.079 0.000 1.180 444 I CB 1.515 39.545 38.000 0.050 0.000 1.340 444 I HN 0.188 nan 8.210 nan 0.000 0.455 445 K N 3.906 124.255 120.400 -0.085 0.000 2.468 445 K HA 0.834 5.099 4.320 -0.091 0.000 0.252 445 K C -0.544 175.935 176.600 -0.202 0.000 0.932 445 K CA -0.796 55.418 56.287 -0.122 0.000 0.794 445 K CB 2.730 35.202 32.500 -0.046 0.000 1.241 445 K HN 0.890 nan 8.250 nan 0.000 0.428 446 G N 1.892 110.541 108.800 -0.252 0.000 2.324 446 G HA2 0.144 4.049 3.960 -0.091 0.000 0.293 446 G HA3 0.144 4.049 3.960 -0.091 0.000 0.293 446 G C -3.176 171.617 174.900 -0.178 0.000 1.297 446 G CA -0.905 43.952 45.100 -0.406 0.000 0.853 446 G HN 0.347 nan 8.290 nan 0.000 0.535 447 P HA 0.199 nan 4.420 nan 0.000 0.267 447 P C -0.227 177.286 177.300 0.356 0.000 1.205 447 P CA 0.211 63.320 63.100 0.015 0.000 0.765 447 P CB 1.038 32.679 31.700 -0.099 0.000 0.828 448 D N 1.714 122.340 120.400 0.376 0.000 2.340 448 D HA 0.033 4.618 4.640 -0.091 0.000 0.220 448 D C -0.006 176.453 176.300 0.264 0.000 1.039 448 D CA 0.053 54.293 54.000 0.399 0.000 0.866 448 D CB 0.224 41.126 40.800 0.171 0.000 0.913 448 D HN 0.086 nan 8.370 nan 0.000 0.523 449 V N 1.310 121.346 119.914 0.203 0.000 2.612 449 V HA 0.354 4.419 4.120 -0.091 0.000 0.301 449 V C -0.251 175.904 176.094 0.101 0.000 1.059 449 V CA -1.016 61.369 62.300 0.141 0.000 0.886 449 V CB 2.050 33.925 31.823 0.087 0.000 1.007 449 V HN 0.173 nan 8.190 nan 0.000 0.426 450 V N 1.438 121.403 119.914 0.084 0.000 3.040 450 V HA 1.064 5.129 4.120 -0.091 0.000 0.312 450 V C 0.263 176.335 176.094 -0.037 0.000 1.115 450 V CA -0.518 61.785 62.300 0.005 0.000 0.998 450 V CB 1.998 33.803 31.823 -0.031 0.000 1.042 450 V HN 0.934 nan 8.190 nan 0.000 0.433 451 G N 0.564 109.324 108.800 -0.067 0.000 2.367 451 G HA2 0.530 4.436 3.960 -0.091 0.000 0.314 451 G HA3 0.530 4.436 3.960 -0.091 0.000 0.314 451 G C -0.339 174.493 174.900 -0.113 0.000 1.130 451 G CA -0.574 44.487 45.100 -0.065 0.000 0.864 451 G HN 1.397 nan 8.290 nan 0.000 0.486 452 V N 3.204 123.064 119.914 -0.091 0.000 2.720 452 V HA 0.000 4.066 4.120 -0.091 0.000 0.307 452 V C 0.802 176.829 176.094 -0.111 0.000 1.071 452 V CA 0.517 62.751 62.300 -0.111 0.000 1.199 452 V CB 0.158 31.949 31.823 -0.053 0.000 0.900 452 V HN 0.983 nan 8.190 nan 0.000 0.494 453 N N 3.233 121.848 118.700 -0.141 0.000 2.725 453 N HA -0.169 4.517 4.740 -0.091 0.000 0.249 453 N C -0.445 175.003 175.510 -0.103 0.000 1.103 453 N CA 1.239 54.224 53.050 -0.108 0.000 0.707 453 N CB -0.864 37.585 38.487 -0.062 0.000 1.043 453 N HN 0.810 nan 8.380 nan 0.000 0.553 454 K N 0.509 120.825 120.400 -0.140 0.000 2.345 454 K HA 0.384 4.649 4.320 -0.091 0.000 0.255 454 K C -0.105 176.421 176.600 -0.124 0.000 0.934 454 K CA -0.933 55.288 56.287 -0.110 0.000 0.801 454 K CB 2.030 34.472 32.500 -0.098 0.000 1.137 454 K HN -0.020 nan 8.250 nan 0.000 0.424 455 L N 2.875 124.053 121.223 -0.075 0.000 2.534 455 L HA 0.179 4.464 4.340 -0.091 0.000 0.271 455 L C -0.723 176.116 176.870 -0.052 0.000 1.178 455 L CA 0.723 55.536 54.840 -0.046 0.000 0.907 455 L CB 0.166 42.214 42.059 -0.018 0.000 1.164 455 L HN 0.761 nan 8.230 nan 0.000 0.482 456 A N 5.308 128.116 122.820 -0.019 0.000 2.355 456 A HA 0.696 4.962 4.320 -0.091 0.000 0.317 456 A C -0.742 176.820 177.584 -0.036 0.000 1.094 456 A CA -0.680 51.331 52.037 -0.044 0.000 0.764 456 A CB 0.791 19.820 19.000 0.048 0.000 1.230 456 A HN 0.757 nan 8.150 nan 0.000 0.448 457 E N 1.153 121.217 120.200 -0.227 0.000 2.158 457 E HA 0.510 4.806 4.350 -0.091 0.000 0.271 457 E C -1.672 174.623 176.600 -0.508 0.000 0.911 457 E CA -0.167 56.090 56.400 -0.238 0.000 0.767 457 E CB 1.616 31.223 29.700 -0.155 0.000 1.120 457 E HN 0.636 nan 8.360 nan 0.000 0.405 458 Y N 0.820 120.808 120.300 -0.519 0.000 2.587 458 Y HA 0.358 4.877 4.550 -0.052 0.000 0.337 458 Y C 0.146 175.771 175.900 -0.458 0.000 1.065 458 Y CA -0.862 56.877 58.100 -0.601 0.000 1.126 458 Y CB 1.834 39.706 38.460 -0.981 0.000 1.279 458 Y HN 0.371 nan 8.280 nan 0.000 0.489 459 E N 0.860 121.029 120.200 -0.053 0.000 2.248 459 E HA 0.546 4.841 4.350 -0.091 0.000 0.267 459 E C -1.635 175.056 176.600 0.152 0.000 0.877 459 E CA -0.913 55.505 56.400 0.030 0.000 0.759 459 E CB 2.785 32.519 29.700 0.056 0.000 1.182 459 E HN 0.220 nan 8.360 nan 0.000 0.418 460 V N 3.459 123.409 119.914 0.059 0.000 2.347 460 V HA 0.158 4.223 4.120 -0.091 0.000 0.280 460 V C -0.346 175.707 176.094 -0.068 0.000 1.021 460 V CA -0.629 61.687 62.300 0.026 0.000 0.847 460 V CB 0.731 32.455 31.823 -0.165 0.000 0.990 460 V HN 0.645 nan 8.190 nan 0.000 0.444 461 H N 3.582 122.612 119.070 -0.066 0.000 2.690 461 H HA 0.398 4.897 4.556 -0.096 0.000 0.289 461 H C -0.491 174.800 175.328 -0.062 0.000 1.089 461 H CA -0.256 55.755 56.048 -0.062 0.000 1.299 461 H CB 2.113 31.858 29.762 -0.027 0.000 1.405 461 H HN 0.442 nan 8.280 nan 0.000 0.463 462 V N 5.410 125.306 119.914 -0.030 0.000 2.398 462 V HA 0.295 4.361 4.120 -0.091 0.000 0.286 462 V C -0.762 175.327 176.094 -0.010 0.000 1.026 462 V CA -0.437 61.845 62.300 -0.029 0.000 0.868 462 V CB 1.138 32.910 31.823 -0.085 0.000 0.982 462 V HN 0.731 nan 8.190 nan 0.000 0.443 463 K N 4.594 125.002 120.400 0.014 0.000 2.395 463 K HA 0.519 4.785 4.320 -0.091 0.000 0.247 463 K C -1.110 175.503 176.600 0.022 0.000 0.973 463 K CA -0.905 55.392 56.287 0.017 0.000 0.828 463 K CB 1.770 34.286 32.500 0.027 0.000 1.272 463 K HN 0.554 nan 8.250 nan 0.000 0.439 464 N N 2.487 121.201 118.700 0.024 0.000 2.564 464 N HA 0.219 4.904 4.740 -0.091 0.000 0.248 464 N C -0.062 175.476 175.510 0.046 0.000 0.986 464 N CA -0.426 52.646 53.050 0.038 0.000 0.921 464 N CB 0.626 39.136 38.487 0.039 0.000 1.136 464 N HN 0.625 nan 8.380 nan 0.000 0.509 465 L N 1.084 122.337 121.223 0.049 0.000 2.478 465 L HA 0.284 4.569 4.340 -0.091 0.000 0.223 465 L C 1.531 178.447 176.870 0.077 0.000 1.140 465 L CA -0.009 54.863 54.840 0.054 0.000 0.842 465 L CB -0.372 41.717 42.059 0.049 0.000 0.953 465 L HN 0.437 nan 8.230 nan 0.000 0.452 466 G N -0.772 108.083 108.800 0.091 0.000 2.580 466 G HA2 0.356 4.262 3.960 -0.091 0.000 0.278 466 G HA3 0.356 4.262 3.960 -0.091 0.000 0.278 466 G C 0.817 175.831 174.900 0.191 0.000 1.212 466 G CA 0.086 45.262 45.100 0.127 0.000 0.939 466 G HN 0.148 nan 8.290 nan 0.000 0.513 467 G N -1.237 107.726 108.800 0.271 0.000 3.042 467 G HA2 0.284 4.189 3.960 -0.091 0.000 0.212 467 G HA3 0.284 4.189 3.960 -0.091 0.000 0.212 467 G C 0.350 175.344 174.900 0.156 0.000 1.166 467 G CA 0.051 45.354 45.100 0.339 0.000 0.767 467 G HN 0.322 nan 8.290 nan 0.000 0.546 468 I N 1.187 121.826 120.570 0.115 0.000 2.474 468 I HA 0.419 4.535 4.170 -0.091 0.000 0.294 468 I C 0.901 177.052 176.117 0.056 0.000 1.005 468 I CA -1.113 60.222 61.300 0.059 0.000 1.113 468 I CB 1.084 39.101 38.000 0.029 0.000 1.289 468 I HN -0.008 nan 8.210 nan 0.000 0.436 469 G N 4.535 113.357 108.800 0.036 0.000 2.599 469 G HA2 0.460 4.366 3.960 -0.091 0.000 0.264 469 G HA3 0.460 4.366 3.960 -0.091 0.000 0.264 469 G C -0.698 174.221 174.900 0.033 0.000 1.200 469 G CA -0.242 44.877 45.100 0.032 0.000 0.896 469 G HN 0.356 nan 8.290 nan 0.000 0.536 470 V N 2.142 122.074 119.914 0.030 0.000 2.340 470 V HA 0.203 4.269 4.120 -0.091 0.000 0.277 470 V C -1.574 174.534 176.094 0.023 0.000 1.017 470 V CA -0.900 61.418 62.300 0.030 0.000 0.820 470 V CB 1.954 33.797 31.823 0.034 0.000 1.028 470 V HN 0.558 nan 8.190 nan 0.000 0.436 471 P HA -0.070 nan 4.420 nan 0.000 0.218 471 P C 0.445 177.756 177.300 0.020 0.000 1.148 471 P CA 1.193 64.303 63.100 0.017 0.000 0.822 471 P CB 0.359 32.068 31.700 0.015 0.000 0.784 472 S N -2.439 113.276 115.700 0.024 0.000 2.584 472 S HA 0.503 4.918 4.470 -0.091 0.000 0.280 472 S C -1.232 173.387 174.600 0.031 0.000 1.162 472 S CA -0.459 57.757 58.200 0.027 0.000 0.951 472 S CB 0.983 64.198 63.200 0.024 0.000 1.108 472 S HN -0.082 nan 8.310 nan 0.000 0.464 473 T N 3.277 117.853 114.554 0.036 0.000 2.853 473 T HA 0.522 4.818 4.350 -0.091 0.000 0.311 473 T C -1.842 172.889 174.700 0.052 0.000 1.307 473 T CA -0.647 61.477 62.100 0.040 0.000 1.019 473 T CB 1.224 70.115 68.868 0.038 0.000 1.264 473 T HN 0.614 nan 8.240 nan 0.000 0.497 474 K N 2.056 122.489 120.400 0.056 0.000 2.156 474 K HA 0.723 4.988 4.320 -0.091 0.000 0.271 474 K C -1.025 175.629 176.600 0.089 0.000 0.995 474 K CA -0.813 55.519 56.287 0.074 0.000 0.890 474 K CB 1.910 34.444 32.500 0.057 0.000 1.073 474 K HN 0.298 nan 8.250 nan 0.000 0.454 475 V N 3.468 123.467 119.914 0.141 0.000 2.555 475 V HA 0.473 4.538 4.120 -0.091 0.000 0.302 475 V C -0.383 175.857 176.094 0.244 0.000 1.038 475 V CA -0.890 61.503 62.300 0.155 0.000 0.887 475 V CB 1.680 33.553 31.823 0.084 0.000 0.991 475 V HN 0.731 nan 8.190 nan 0.000 0.434 476 R N 2.680 123.269 120.500 0.149 0.000 2.673 476 R HA 0.809 5.094 4.340 -0.091 0.000 0.281 476 R C -1.749 174.519 176.300 -0.053 0.000 0.991 476 R CA -0.765 55.329 56.100 -0.010 0.000 0.896 476 R CB 2.688 32.871 30.300 -0.196 0.000 1.201 476 R HN 0.464 nan 8.270 nan 0.000 0.457 477 V N 3.170 122.965 119.914 -0.198 0.000 2.495 477 V HA 0.472 4.537 4.120 -0.091 0.000 0.298 477 V C -1.252 174.601 176.094 -0.402 0.000 1.031 477 V CA -0.688 61.485 62.300 -0.212 0.000 0.871 477 V CB 1.463 33.108 31.823 -0.297 0.000 0.988 477 V HN 0.593 nan 8.190 nan 0.000 0.432 478 Y N 4.271 124.502 120.300 -0.115 0.000 2.485 478 Y HA 0.689 5.184 4.550 -0.092 0.000 0.345 478 Y C 0.008 175.794 175.900 -0.190 0.000 0.998 478 Y CA -0.852 57.182 58.100 -0.110 0.000 1.059 478 Y CB 2.057 40.480 38.460 -0.060 0.000 1.234 478 Y HN 0.393 nan 8.280 nan 0.000 0.461 479 I N 2.875 123.415 120.570 -0.050 0.000 2.439 479 I HA 0.225 4.341 4.170 -0.091 0.000 0.283 479 I C -0.608 175.505 176.117 -0.008 0.000 1.023 479 I CA -0.785 60.398 61.300 -0.195 0.000 1.100 479 I CB 1.259 38.928 38.000 -0.552 0.000 1.238 479 I HN 0.720 nan 8.210 nan 0.000 0.445 480 N N 5.021 123.746 118.700 0.042 0.000 2.727 480 N HA -0.202 4.484 4.740 -0.091 0.000 0.249 480 N C 0.937 176.470 175.510 0.039 0.000 1.048 480 N CA 1.437 54.523 53.050 0.060 0.000 0.714 480 N CB -0.813 37.740 38.487 0.110 0.000 0.959 480 N HN 1.149 nan 8.380 nan 0.000 0.544 481 G N -2.885 105.932 108.800 0.027 0.000 2.234 481 G HA2 -0.327 3.578 3.960 -0.091 0.000 0.260 481 G HA3 -0.327 3.578 3.960 -0.091 0.000 0.260 481 G C 0.259 175.215 174.900 0.094 0.000 0.987 481 G CA 0.771 45.863 45.100 -0.013 0.000 0.625 481 G HN 0.560 nan 8.290 nan 0.000 0.532 482 T N 1.774 116.416 114.554 0.147 0.000 2.767 482 T HA 0.552 4.847 4.350 -0.091 0.000 0.288 482 T C 0.240 175.068 174.700 0.213 0.000 0.963 482 T CA -0.410 61.792 62.100 0.170 0.000 1.019 482 T CB 1.999 70.926 68.868 0.098 0.000 0.923 482 T HN 0.598 nan 8.240 nan 0.000 0.468 483 L N 4.133 125.470 121.223 0.190 0.000 2.525 483 L HA 0.108 4.393 4.340 -0.091 0.000 0.278 483 L C 0.347 177.158 176.870 -0.099 0.000 1.218 483 L CA 0.690 55.450 54.840 -0.133 0.000 0.878 483 L CB -0.011 41.937 42.059 -0.184 0.000 1.127 483 L HN 0.791 nan 8.230 nan 0.000 0.492 484 Y N 4.189 124.267 120.300 -0.370 0.000 2.678 484 Y HA 0.334 4.831 4.550 -0.088 0.000 0.274 484 Y C 0.635 176.297 175.900 -0.396 0.000 1.114 484 Y CA 0.055 57.949 58.100 -0.344 0.000 1.274 484 Y CB 0.477 38.684 38.460 -0.423 0.000 1.438 484 Y HN 0.604 nan 8.280 nan 0.000 0.493 485 K N 1.006 121.057 120.400 -0.582 0.000 2.532 485 K HA 0.312 4.577 4.320 -0.091 0.000 0.265 485 K C -2.075 174.070 176.600 -0.757 0.000 0.948 485 K CA -0.836 54.962 56.287 -0.815 0.000 0.842 485 K CB 1.652 33.521 32.500 -1.052 0.000 1.392 485 K HN 0.367 nan 8.250 nan 0.000 0.436 486 N N 0.652 118.875 118.700 -0.796 0.000 2.229 486 N HA 0.523 5.208 4.740 -0.091 0.000 0.298 486 N C -1.467 173.744 175.510 -0.498 0.000 1.114 486 N CA -0.789 51.985 53.050 -0.460 0.000 0.776 486 N CB 1.084 39.414 38.487 -0.263 0.000 1.501 486 N HN 0.419 nan 8.380 nan 0.000 0.474 487 W N -0.352 120.893 121.300 -0.092 0.000 3.031 487 W HA 0.509 5.109 4.660 -0.101 0.000 0.337 487 W C -1.052 175.441 176.519 -0.042 0.000 1.187 487 W CA -0.718 56.593 57.345 -0.057 0.000 1.166 487 W CB 2.735 32.171 29.460 -0.040 0.000 1.437 487 W HN 0.325 nan 8.180 nan 0.000 0.551 488 T N 2.378 117.061 114.554 0.215 0.000 2.864 488 T HA 0.434 4.730 4.350 -0.091 0.000 0.299 488 T C -0.350 174.415 174.700 0.108 0.000 1.011 488 T CA -0.368 61.803 62.100 0.117 0.000 0.975 488 T CB 1.152 70.058 68.868 0.064 0.000 0.962 488 T HN 0.299 nan 8.240 nan 0.000 0.448 489 V N 1.184 121.144 119.914 0.078 0.000 3.074 489 V HA 1.018 5.084 4.120 -0.091 0.000 0.314 489 V C -0.301 175.809 176.094 0.027 0.000 1.117 489 V CA -1.102 61.224 62.300 0.044 0.000 1.014 489 V CB 2.143 33.970 31.823 0.007 0.000 1.057 489 V HN 0.823 nan 8.190 nan 0.000 0.438 490 S N 1.913 117.623 115.700 0.016 0.000 2.536 490 S HA 0.895 5.310 4.470 -0.091 0.000 0.298 490 S C -0.983 173.620 174.600 0.006 0.000 1.083 490 S CA -0.774 57.434 58.200 0.014 0.000 0.995 490 S CB 1.461 64.669 63.200 0.014 0.000 1.058 490 S HN 0.956 nan 8.310 nan 0.000 0.488 491 L N 1.985 123.213 121.223 0.010 0.000 2.528 491 L HA 0.597 4.883 4.340 -0.091 0.000 0.267 491 L C 0.672 177.551 176.870 0.015 0.000 0.961 491 L CA -0.750 54.094 54.840 0.007 0.000 0.866 491 L CB 1.998 44.062 42.059 0.007 0.000 1.248 491 L HN 1.007 nan 8.230 nan 0.000 0.404 492 G N 2.612 111.418 108.800 0.011 0.000 2.621 492 G HA2 0.434 4.339 3.960 -0.091 0.000 0.271 492 G HA3 0.434 4.339 3.960 -0.091 0.000 0.271 492 G C -2.550 172.365 174.900 0.025 0.000 1.236 492 G CA -1.010 44.099 45.100 0.015 0.000 0.958 492 G HN 0.325 nan 8.290 nan 0.000 0.512 493 P HA 0.081 nan 4.420 nan 0.000 0.265 493 P C -0.316 177.015 177.300 0.051 0.000 1.193 493 P CA 0.287 63.421 63.100 0.057 0.000 0.765 493 P CB 0.638 32.375 31.700 0.061 0.000 0.823 494 K N -0.876 119.563 120.400 0.065 0.000 3.016 494 K HA -0.229 4.036 4.320 -0.091 0.000 0.262 494 K C 0.375 176.985 176.600 0.016 0.000 1.043 494 K CA 0.988 57.301 56.287 0.045 0.000 0.761 494 K CB -1.060 31.473 32.500 0.054 0.000 1.230 494 K HN 0.630 nan 8.250 nan 0.000 0.485 495 E N 1.138 121.347 120.200 0.015 0.000 2.222 495 E HA 0.311 4.606 4.350 -0.091 0.000 0.272 495 E C -0.884 175.715 176.600 -0.003 0.000 0.982 495 E CA -0.626 55.775 56.400 0.002 0.000 0.842 495 E CB 1.358 31.058 29.700 0.000 0.000 1.144 495 E HN 0.257 nan 8.360 nan 0.000 0.397 496 E N 2.739 122.932 120.200 -0.013 0.000 2.293 496 E HA 0.370 4.666 4.350 -0.091 0.000 0.270 496 E C -1.505 175.067 176.600 -0.047 0.000 0.879 496 E CA -0.706 55.683 56.400 -0.018 0.000 0.756 496 E CB 1.477 31.178 29.700 0.001 0.000 1.208 496 E HN 0.306 nan 8.360 nan 0.000 0.428 497 K N 1.862 122.215 120.400 -0.079 0.000 2.426 497 K HA 0.469 4.734 4.320 -0.091 0.000 0.251 497 K C -1.443 175.029 176.600 -0.213 0.000 0.941 497 K CA -0.920 55.294 56.287 -0.123 0.000 0.808 497 K CB 2.508 34.944 32.500 -0.108 0.000 1.265 497 K HN 0.232 nan 8.250 nan 0.000 0.432 498 V N 4.370 124.130 119.914 -0.258 0.000 2.347 498 V HA 0.348 4.413 4.120 -0.091 0.000 0.280 498 V C -0.345 175.581 176.094 -0.281 0.000 1.021 498 V CA -0.800 61.268 62.300 -0.386 0.000 0.847 498 V CB 0.783 32.348 31.823 -0.431 0.000 0.990 498 V HN 0.546 nan 8.190 nan 0.000 0.444 499 L N 5.062 126.080 121.223 -0.341 0.000 2.322 499 L HA 0.745 5.031 4.340 -0.091 0.000 0.279 499 L C 0.507 177.301 176.870 -0.127 0.000 1.036 499 L CA -0.273 54.341 54.840 -0.377 0.000 0.807 499 L CB 1.994 43.440 42.059 -1.022 0.000 1.226 499 L HN 0.750 nan 8.230 nan 0.000 0.433 500 T N -0.603 114.025 114.554 0.122 0.000 2.924 500 T HA 0.824 5.119 4.350 -0.091 0.000 0.291 500 T C -0.735 174.294 174.700 0.548 0.000 1.045 500 T CA -0.680 61.553 62.100 0.222 0.000 1.015 500 T CB 2.038 70.965 68.868 0.097 0.000 1.103 500 T HN 0.448 nan 8.240 nan 0.000 0.496 501 F N -0.776 119.372 119.950 0.330 0.000 2.635 501 F HA 0.667 5.156 4.527 -0.064 0.000 0.314 501 F C -1.471 174.542 175.800 0.356 0.000 1.119 501 F CA -1.233 56.986 58.000 0.364 0.000 1.000 501 F CB 0.953 40.239 39.000 0.475 0.000 1.278 501 F HN 0.474 nan 8.300 nan 0.000 0.446 502 N N 1.693 120.634 118.700 0.402 0.000 2.492 502 N HA 0.381 5.067 4.740 -0.091 0.000 0.289 502 N C -2.025 173.837 175.510 0.586 0.000 1.133 502 N CA -0.132 53.112 53.050 0.323 0.000 0.961 502 N CB 1.910 40.525 38.487 0.213 0.000 1.186 502 N HN 0.911 nan 8.380 nan 0.000 0.493 503 W N 0.995 122.435 121.300 0.233 0.000 2.968 503 W HA 0.330 4.952 4.660 -0.063 0.000 0.337 503 W C -1.229 175.339 176.519 0.082 0.000 1.060 503 W CA -0.553 56.892 57.345 0.166 0.000 1.240 503 W CB 0.845 30.349 29.460 0.074 0.000 1.370 503 W HN 0.234 nan 8.180 nan 0.000 0.459 504 T N 7.603 122.077 114.554 -0.133 0.000 3.042 504 T HA 0.319 4.615 4.350 -0.091 0.000 0.356 504 T C -2.443 171.932 174.700 -0.541 0.000 1.233 504 T CA -1.108 60.806 62.100 -0.310 0.000 1.038 504 T CB 0.775 69.591 68.868 -0.086 0.000 1.089 504 T HN 0.053 nan 8.240 nan 0.000 0.531 505 P HA 0.100 nan 4.420 nan 0.000 0.267 505 P C 1.054 178.152 177.300 -0.335 0.000 1.200 505 P CA -0.076 62.522 63.100 -0.836 0.000 0.772 505 P CB 0.615 31.690 31.700 -1.041 0.000 0.855 506 T N -2.074 112.384 114.554 -0.160 0.000 2.969 506 T HA 0.153 4.449 4.350 -0.091 0.000 0.250 506 T C 0.484 175.183 174.700 -0.002 0.000 1.021 506 T CA 0.121 62.190 62.100 -0.051 0.000 1.003 506 T CB 0.177 69.052 68.868 0.011 0.000 1.040 506 T HN 0.230 nan 8.240 nan 0.000 0.492 507 Q N 1.442 121.267 119.800 0.043 0.000 2.451 507 Q HA 0.451 4.736 4.340 -0.091 0.000 0.281 507 Q C -0.804 175.312 176.000 0.192 0.000 1.099 507 Q CA -0.580 55.297 55.803 0.123 0.000 0.806 507 Q CB 2.733 31.584 28.738 0.190 0.000 1.419 507 Q HN 0.757 nan 8.270 nan 0.000 0.427 508 E N -0.475 119.826 120.200 0.168 0.000 2.312 508 E HA 0.768 5.063 4.350 -0.091 0.000 0.259 508 E C 0.090 176.829 176.600 0.231 0.000 1.122 508 E CA -0.609 55.907 56.400 0.193 0.000 0.922 508 E CB 0.946 30.704 29.700 0.096 0.000 1.109 508 E HN 0.713 nan 8.360 nan 0.000 0.442 512 R N 2.890 123.493 120.500 0.172 0.000 2.310 512 R HA 0.735 5.020 4.340 -0.091 0.000 0.324 512 R C -1.798 174.543 176.300 0.068 0.000 0.955 512 R CA -0.651 55.513 56.100 0.107 0.000 0.830 512 R CB 0.603 30.935 30.300 0.053 0.000 1.154 512 R HN 0.581 nan 8.270 nan 0.000 0.458 513 I N 3.628 124.249 120.570 0.085 0.000 2.353 513 I HA 0.306 4.422 4.170 -0.091 0.000 0.293 513 I C -0.303 175.867 176.117 0.087 0.000 0.992 513 I CA -0.304 61.002 61.300 0.010 0.000 1.268 513 I CB 1.609 39.582 38.000 -0.044 0.000 1.387 513 I HN 0.608 nan 8.210 nan 0.000 0.478 514 N N 3.557 122.310 118.700 0.088 0.000 2.269 514 N HA 0.852 5.538 4.740 -0.091 0.000 0.304 514 N C -1.221 174.397 175.510 0.179 0.000 1.072 514 N CA -0.686 52.446 53.050 0.135 0.000 0.802 514 N CB 2.068 40.619 38.487 0.108 0.000 1.348 514 N HN 0.707 nan 8.380 nan 0.000 0.484 515 A N 0.740 123.655 122.820 0.158 0.000 2.393 515 A HA 0.772 5.037 4.320 -0.091 0.000 0.306 515 A C -0.601 177.071 177.584 0.146 0.000 1.050 515 A CA -0.612 51.509 52.037 0.139 0.000 0.724 515 A CB 0.936 19.992 19.000 0.094 0.000 1.248 515 A HN 0.574 nan 8.150 nan 0.000 0.424 516 T N -1.463 113.188 114.554 0.161 0.000 2.906 516 T HA 0.722 5.017 4.350 -0.091 0.000 0.295 516 T C -1.130 173.631 174.700 0.102 0.000 1.061 516 T CA -0.742 61.441 62.100 0.139 0.000 1.000 516 T CB 1.419 70.405 68.868 0.196 0.000 1.103 516 T HN 1.702 nan 8.240 nan 0.000 0.486 517 V N 1.917 121.877 119.914 0.075 0.000 2.709 517 V HA 0.596 4.661 4.120 -0.091 0.000 0.308 517 V C -0.578 175.550 176.094 0.056 0.000 1.062 517 V CA -0.147 62.188 62.300 0.059 0.000 0.901 517 V CB 1.354 33.199 31.823 0.037 0.000 1.003 517 V HN 1.274 nan 8.190 nan 0.000 0.425 518 D N 3.343 123.776 120.400 0.055 0.000 2.686 518 D HA -0.222 4.364 4.640 -0.091 0.000 0.235 518 D C 1.096 177.426 176.300 0.050 0.000 1.160 518 D CA 1.615 55.644 54.000 0.049 0.000 0.645 518 D CB -0.563 40.263 40.800 0.042 0.000 1.039 518 D HN 0.900 nan 8.370 nan 0.000 0.423 519 E N 0.011 120.249 120.200 0.064 0.000 2.153 519 E HA -0.217 4.078 4.350 -0.091 0.000 0.194 519 E C 1.581 178.209 176.600 0.048 0.000 0.988 519 E CA 1.344 57.783 56.400 0.065 0.000 0.811 519 E CB 0.135 29.896 29.700 0.101 0.000 0.746 519 E HN 0.660 nan 8.360 nan 0.000 0.466 520 E N 0.625 120.852 120.200 0.045 0.000 2.502 520 E HA -0.145 4.151 4.350 -0.091 0.000 0.194 520 E C 0.087 176.705 176.600 0.029 0.000 1.062 520 E CA 0.295 56.716 56.400 0.035 0.000 0.867 520 E CB -0.530 29.190 29.700 0.033 0.000 0.888 520 E HN 0.083 nan 8.360 nan 0.000 0.510 521 N N 1.591 120.310 118.700 0.031 0.000 2.650 521 N HA -0.183 4.503 4.740 -0.091 0.000 0.272 521 N C 0.102 175.629 175.510 0.028 0.000 1.058 521 N CA 1.122 54.188 53.050 0.028 0.000 0.765 521 N CB -1.223 37.277 38.487 0.021 0.000 0.902 521 N HN 0.412 nan 8.380 nan 0.000 0.551 522 T N -3.403 111.170 114.554 0.032 0.000 3.054 522 T HA 0.344 4.639 4.350 -0.091 0.000 0.255 522 T C 0.394 175.117 174.700 0.038 0.000 1.035 522 T CA 0.093 62.212 62.100 0.032 0.000 0.941 522 T CB 0.395 69.280 68.868 0.029 0.000 1.026 522 T HN 0.042 nan 8.240 nan 0.000 0.533 523 V N 2.199 122.138 119.914 0.043 0.000 2.407 523 V HA 0.430 4.496 4.120 -0.091 0.000 0.291 523 V C -0.054 176.078 176.094 0.063 0.000 1.018 523 V CA -1.123 61.210 62.300 0.054 0.000 0.842 523 V CB 1.776 33.631 31.823 0.053 0.000 0.996 523 V HN 0.197 nan 8.190 nan 0.000 0.426 524 V N 5.671 125.637 119.914 0.088 0.000 2.470 524 V HA 0.261 4.326 4.120 -0.091 0.000 0.276 524 V C 0.334 176.510 176.094 0.137 0.000 1.040 524 V CA 0.134 62.497 62.300 0.104 0.000 1.008 524 V CB 0.489 32.406 31.823 0.157 0.000 0.990 524 V HN 0.973 nan 8.190 nan 0.000 0.477 525 E N 3.454 123.685 120.200 0.052 0.000 2.355 525 E HA 0.468 4.763 4.350 -0.091 0.000 0.261 525 E C 0.524 177.059 176.600 -0.109 0.000 0.943 525 E CA -0.959 55.464 56.400 0.038 0.000 0.806 525 E CB 1.741 31.459 29.700 0.031 0.000 1.286 525 E HN 0.365 nan 8.360 nan 0.000 0.424 526 L N 0.256 121.425 121.223 -0.091 0.000 2.201 526 L HA 0.019 4.305 4.340 -0.091 0.000 0.212 526 L C 0.670 177.463 176.870 -0.128 0.000 1.105 526 L CA 0.729 55.462 54.840 -0.178 0.000 0.775 526 L CB -0.219 41.794 42.059 -0.077 0.000 0.913 526 L HN 0.409 nan 8.230 nan 0.000 0.440 527 N N -0.679 117.980 118.700 -0.069 0.000 2.455 527 N HA 0.086 4.772 4.740 -0.091 0.000 0.285 527 N C -0.220 175.275 175.510 -0.025 0.000 1.080 527 N CA -0.192 52.829 53.050 -0.048 0.000 0.932 527 N CB 1.527 39.996 38.487 -0.030 0.000 1.610 527 N HN -0.118 nan 8.380 nan 0.000 0.493 528 E N 1.941 122.125 120.200 -0.025 0.000 2.481 528 E HA 0.168 4.464 4.350 -0.091 0.000 0.198 528 E C -0.135 176.463 176.600 -0.004 0.000 1.027 528 E CA 0.228 56.622 56.400 -0.010 0.000 0.900 528 E CB 0.133 29.826 29.700 -0.012 0.000 0.993 528 E HN 0.584 nan 8.360 nan 0.000 0.482 529 N N 1.767 120.463 118.700 -0.008 0.000 2.270 529 N HA -0.040 4.646 4.740 -0.091 0.000 0.198 529 N C 0.470 175.983 175.510 0.004 0.000 1.117 529 N CA 0.040 53.088 53.050 -0.004 0.000 0.845 529 N CB 0.223 38.704 38.487 -0.010 0.000 0.980 529 N HN 0.067 nan 8.380 nan 0.000 0.486 530 N N -0.732 117.973 118.700 0.009 0.000 2.351 530 N HA 0.119 4.805 4.740 -0.091 0.000 0.254 530 N C -0.338 175.187 175.510 0.026 0.000 1.241 530 N CA -0.206 52.854 53.050 0.017 0.000 0.883 530 N CB -0.173 38.324 38.487 0.016 0.000 1.202 530 N HN -0.068 nan 8.380 nan 0.000 0.512 531 N N -0.507 118.209 118.700 0.026 0.000 2.270 531 N HA 0.157 4.843 4.740 -0.091 0.000 0.198 531 N C -0.900 174.637 175.510 0.045 0.000 1.117 531 N CA 0.088 53.158 53.050 0.035 0.000 0.845 531 N CB 1.030 39.536 38.487 0.032 0.000 0.980 531 N HN 0.057 nan 8.380 nan 0.000 0.486 532 V N 0.294 120.234 119.914 0.043 0.000 2.638 532 V HA 0.799 4.865 4.120 -0.091 0.000 0.306 532 V C -0.525 175.605 176.094 0.059 0.000 1.052 532 V CA -1.260 61.071 62.300 0.052 0.000 0.885 532 V CB 1.663 33.506 31.823 0.034 0.000 0.999 532 V HN 0.065 nan 8.190 nan 0.000 0.424 533 A N 3.010 125.878 122.820 0.080 0.000 2.340 533 A HA 0.934 5.200 4.320 -0.091 0.000 0.331 533 A C -0.204 177.448 177.584 0.114 0.000 1.140 533 A CA -0.542 51.555 52.037 0.100 0.000 0.801 533 A CB 1.567 20.638 19.000 0.119 0.000 1.234 533 A HN 0.734 nan 8.150 nan 0.000 0.469 534 T N 1.368 115.998 114.554 0.126 0.000 2.881 534 T HA 0.601 4.897 4.350 -0.091 0.000 0.290 534 T C -1.548 173.270 174.700 0.196 0.000 1.000 534 T CA -0.022 62.153 62.100 0.126 0.000 0.978 534 T CB 0.662 69.567 68.868 0.061 0.000 0.997 534 T HN 0.513 nan 8.240 nan 0.000 0.443 535 F N 2.583 122.564 119.950 0.052 0.000 2.585 535 F HA 0.388 4.859 4.527 -0.094 0.000 0.319 535 F C -1.251 174.595 175.800 0.077 0.000 1.165 535 F CA -0.902 57.143 58.000 0.075 0.000 0.949 535 F CB 1.440 40.502 39.000 0.104 0.000 1.218 535 F HN 0.400 nan 8.300 nan 0.000 0.453 536 D N 5.145 125.491 120.400 -0.090 0.000 2.198 536 D HA 0.501 5.087 4.640 -0.091 0.000 0.245 536 D C -0.834 175.566 176.300 0.167 0.000 1.079 536 D CA 0.039 54.070 54.000 0.051 0.000 0.854 536 D CB 2.509 43.291 40.800 -0.030 0.000 1.148 536 D HN 0.204 nan 8.370 nan 0.000 0.456 537 V N 1.358 121.468 119.914 0.327 0.000 2.588 537 V HA 0.271 4.337 4.120 -0.091 0.000 0.304 537 V C 0.057 176.375 176.094 0.373 0.000 1.042 537 V CA -0.746 61.810 62.300 0.427 0.000 0.877 537 V CB 2.006 34.192 31.823 0.604 0.000 0.996 537 V HN 0.479 nan 8.190 nan 0.000 0.425 538 S N 4.061 119.928 115.700 0.278 0.000 2.420 538 S HA 0.542 4.957 4.470 -0.091 0.000 0.313 538 S C -0.535 174.190 174.600 0.207 0.000 1.079 538 S CA -0.437 57.898 58.200 0.224 0.000 1.104 538 S CB 0.717 63.998 63.200 0.135 0.000 0.969 538 S HN 0.496 nan 8.310 nan 0.000 0.471 539 V N 6.808 126.877 119.914 0.258 0.000 2.406 539 V HA 0.466 4.531 4.120 -0.091 0.000 0.272 539 V C 0.211 176.370 176.094 0.109 0.000 1.043 539 V CA -0.275 62.110 62.300 0.141 0.000 0.915 539 V CB 1.050 32.950 31.823 0.127 0.000 0.988 539 V HN 0.730 nan 8.190 nan 0.000 0.466 540 V N 0.000 119.944 119.914 0.050 0.000 2.409 540 V HA 0.000 4.065 4.120 -0.091 0.000 0.244 540 V CA 0.000 62.323 62.300 0.038 0.000 1.235 540 V CB 0.000 31.843 31.823 0.034 0.000 1.184 540 V HN 0.000 nan 8.190 nan 0.000 0.556