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 3b76_1_A DATA FIRST_RESID 402 DATA SEQUENCE LYFQSMHEKV VNIQKDPGES LGMTVAGGAS HREWDLPIYV ISVEPGGVIS DATA SEQUENCE RDGRIKTGDI LLNVDGVELT EVSRSEAVAL LKRTSSSIVL KALEVKEGSI DATA SEQUENCE V 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 402 L HA 0.000 nan 4.340 nan 0.000 0.249 402 L C 0.000 176.461 176.870 -0.682 0.000 1.165 402 L CA 0.000 54.521 54.840 -0.532 0.000 0.813 402 L CB 0.000 41.838 42.059 -0.368 0.000 0.961 403 Y N 2.815 122.881 120.300 -0.390 0.000 2.425 403 Y HA 0.545 5.092 4.550 -0.005 0.000 0.347 403 Y C -0.149 175.495 175.900 -0.427 0.000 0.976 403 Y CA -0.249 57.690 58.100 -0.268 0.000 1.190 403 Y CB 0.630 39.004 38.460 -0.143 0.000 1.136 403 Y HN 0.208 nan 8.280 nan 0.000 0.517 404 F N 2.060 122.088 119.950 0.129 0.000 2.450 404 F HA 0.610 5.134 4.527 -0.006 0.000 0.332 404 F C 0.013 175.861 175.800 0.081 0.000 1.093 404 F CA -0.863 57.187 58.000 0.083 0.000 1.003 404 F CB 1.856 40.883 39.000 0.045 0.000 1.151 404 F HN 0.345 nan 8.300 nan 0.000 0.474 405 Q N 1.329 121.277 119.800 0.247 0.000 2.438 405 Q HA 0.498 4.835 4.340 -0.006 0.000 0.272 405 Q C -1.783 174.298 176.000 0.136 0.000 0.994 405 Q CA -0.560 55.341 55.803 0.163 0.000 0.887 405 Q CB 2.258 31.064 28.738 0.113 0.000 1.432 405 Q HN 0.659 nan 8.270 nan 0.000 0.392 406 S N 3.811 119.576 115.700 0.109 0.000 2.557 406 S HA 0.791 5.258 4.470 -0.006 0.000 0.291 406 S C -1.125 173.525 174.600 0.082 0.000 1.116 406 S CA -0.619 57.635 58.200 0.088 0.000 0.992 406 S CB 0.951 64.197 63.200 0.076 0.000 1.028 406 S HN 0.567 nan 8.310 nan 0.000 0.484 407 M N 4.535 124.184 119.600 0.081 0.000 2.393 407 M HA 0.367 4.844 4.480 -0.006 0.000 0.316 407 M C -0.760 175.624 176.300 0.140 0.000 1.087 407 M CA -0.440 54.916 55.300 0.093 0.000 0.937 407 M CB 1.494 34.136 32.600 0.070 0.000 1.668 407 M HN 0.884 nan 8.290 nan 0.000 0.438 408 H N 1.305 120.387 119.070 0.019 0.000 2.860 408 H HA 0.336 4.889 4.556 -0.005 0.000 0.312 408 H C -1.315 174.019 175.328 0.010 0.000 0.995 408 H CA -0.190 55.867 56.048 0.014 0.000 1.311 408 H CB 1.396 31.166 29.762 0.014 0.000 1.478 408 H HN 0.815 nan 8.280 nan 0.000 0.508 409 E N 5.567 125.844 120.200 0.128 0.000 2.167 409 E HA 0.205 4.552 4.350 -0.006 0.000 0.284 409 E C -0.938 175.623 176.600 -0.065 0.000 1.016 409 E CA -0.688 55.705 56.400 -0.011 0.000 0.817 409 E CB 0.776 30.491 29.700 0.026 0.000 1.080 409 E HN 0.567 nan 8.360 nan 0.000 0.397 410 K N 2.360 122.644 120.400 -0.194 0.000 2.203 410 K HA 0.455 4.772 4.320 -0.006 0.000 0.251 410 K C -1.053 175.499 176.600 -0.081 0.000 0.944 410 K CA -0.961 55.214 56.287 -0.186 0.000 0.829 410 K CB 2.319 34.636 32.500 -0.306 0.000 1.125 410 K HN 0.202 nan 8.250 nan 0.000 0.430 411 V N 2.754 122.645 119.914 -0.038 0.000 2.347 411 V HA 0.225 4.342 4.120 -0.006 0.000 0.280 411 V C -0.609 175.472 176.094 -0.022 0.000 1.021 411 V CA -0.847 61.439 62.300 -0.023 0.000 0.847 411 V CB 1.402 33.222 31.823 -0.005 0.000 0.990 411 V HN 0.464 nan 8.190 nan 0.000 0.444 412 V N 5.450 125.348 119.914 -0.027 0.000 2.350 412 V HA 0.405 4.522 4.120 -0.006 0.000 0.285 412 V C -0.019 176.066 176.094 -0.014 0.000 1.014 412 V CA -0.764 61.522 62.300 -0.022 0.000 0.831 412 V CB 1.402 33.206 31.823 -0.031 0.000 1.000 412 V HN 0.810 nan 8.190 nan 0.000 0.433 413 N N 5.946 124.641 118.700 -0.008 0.000 2.426 413 N HA 0.536 5.273 4.740 -0.006 0.000 0.257 413 N C -0.832 174.675 175.510 -0.005 0.000 1.002 413 N CA -0.142 52.905 53.050 -0.005 0.000 0.942 413 N CB 2.177 40.662 38.487 -0.002 0.000 1.112 413 N HN 0.540 nan 8.380 nan 0.000 0.499 414 I N 1.562 122.129 120.570 -0.005 0.000 2.465 414 I HA 0.116 4.283 4.170 -0.006 0.000 0.291 414 I C -0.144 175.971 176.117 -0.003 0.000 1.014 414 I CA -0.636 60.662 61.300 -0.004 0.000 1.093 414 I CB 1.922 39.919 38.000 -0.006 0.000 1.267 414 I HN 0.090 nan 8.210 nan 0.000 0.431 415 Q N 5.906 125.705 119.800 -0.002 0.000 2.293 415 Q HA 0.549 4.886 4.340 -0.006 0.000 0.261 415 Q C -0.610 175.389 176.000 -0.001 0.000 0.960 415 Q CA -0.930 54.872 55.803 -0.002 0.000 0.882 415 Q CB 2.638 31.375 28.738 -0.001 0.000 1.275 415 Q HN 0.742 nan 8.270 nan 0.000 0.445 416 K N -0.818 119.581 120.400 -0.001 0.000 2.499 416 K HA 0.631 4.947 4.320 -0.006 0.000 0.277 416 K C -1.343 175.257 176.600 -0.001 0.000 1.025 416 K CA -1.148 55.138 56.287 -0.001 0.000 0.900 416 K CB 1.422 33.921 32.500 -0.002 0.000 1.494 416 K HN 0.324 nan 8.250 nan 0.000 0.442 417 D N 2.596 122.995 120.400 -0.001 0.000 2.350 417 D HA 0.206 4.843 4.640 -0.006 0.000 0.249 417 D C -2.193 174.106 176.300 -0.001 0.000 1.119 417 D CA -1.185 52.815 54.000 -0.001 0.000 0.886 417 D CB 0.799 41.598 40.800 -0.001 0.000 1.195 417 D HN 0.266 nan 8.370 nan 0.000 0.437 418 P HA 0.082 nan 4.420 nan 0.000 0.269 418 P C 0.939 178.239 177.300 -0.001 0.000 1.209 418 P CA 0.070 63.169 63.100 -0.001 0.000 0.776 418 P CB 0.669 32.369 31.700 -0.001 0.000 0.876 419 G N 0.909 109.708 108.800 -0.001 0.000 2.189 419 G HA2 -0.307 3.649 3.960 -0.006 0.000 0.267 419 G HA3 -0.307 3.649 3.960 -0.006 0.000 0.267 419 G C 0.208 175.108 174.900 -0.001 0.000 0.975 419 G CA 0.371 45.471 45.100 -0.001 0.000 0.644 419 G HN 0.687 nan 8.290 nan 0.000 0.537 420 E N 1.386 121.586 120.200 -0.001 0.000 2.316 420 E HA 0.500 4.846 4.350 -0.006 0.000 0.275 420 E C 1.105 177.705 176.600 -0.001 0.000 1.029 420 E CA 0.159 56.559 56.400 -0.001 0.000 0.871 420 E CB 0.430 30.129 29.700 -0.001 0.000 1.022 420 E HN 0.496 nan 8.360 nan 0.000 0.418 421 S N 3.528 119.228 115.700 -0.001 0.000 2.614 421 S HA 0.127 4.594 4.470 -0.006 0.000 0.265 421 S C 1.236 175.836 174.600 -0.001 0.000 1.303 421 S CA -0.684 57.515 58.200 -0.001 0.000 1.000 421 S CB 0.841 64.041 63.200 0.000 0.000 0.935 421 S HN 0.656 nan 8.310 nan 0.000 0.551 422 L N 1.091 122.314 121.223 -0.001 0.000 2.156 422 L HA 0.194 4.530 4.340 -0.006 0.000 0.208 422 L C 1.805 178.674 176.870 -0.001 0.000 1.095 422 L CA 0.704 55.543 54.840 -0.002 0.000 0.770 422 L CB -1.227 40.831 42.059 -0.002 0.000 0.914 422 L HN 1.168 nan 8.230 nan 0.000 0.439 423 G N 1.232 110.032 108.800 0.000 0.000 2.291 423 G HA2 -0.255 3.702 3.960 -0.006 0.000 0.271 423 G HA3 -0.255 3.702 3.960 -0.006 0.000 0.271 423 G C -0.117 174.784 174.900 0.001 0.000 1.099 423 G CA 0.509 45.610 45.100 0.001 0.000 0.919 423 G HN 0.393 nan 8.290 nan 0.000 0.496 424 M N -2.161 117.440 119.600 0.002 0.000 2.721 424 M HA 0.826 5.302 4.480 -0.006 0.000 0.271 424 M C -0.708 175.596 176.300 0.006 0.000 1.259 424 M CA -0.964 54.339 55.300 0.004 0.000 0.835 424 M CB 1.751 34.353 32.600 0.004 0.000 1.689 424 M HN 0.059 nan 8.290 nan 0.000 0.470 425 T N 2.006 116.566 114.554 0.010 0.000 2.824 425 T HA 0.696 5.042 4.350 -0.006 0.000 0.282 425 T C -0.644 174.069 174.700 0.021 0.000 0.993 425 T CA -0.678 61.430 62.100 0.012 0.000 0.967 425 T CB 1.695 70.569 68.868 0.009 0.000 0.960 425 T HN 0.768 nan 8.240 nan 0.000 0.441 426 V N -0.090 119.839 119.914 0.024 0.000 2.864 426 V HA 1.079 5.196 4.120 -0.006 0.000 0.314 426 V C -0.611 175.511 176.094 0.047 0.000 1.073 426 V CA -1.171 61.152 62.300 0.038 0.000 0.956 426 V CB 1.352 33.189 31.823 0.024 0.000 1.023 426 V HN 1.204 nan 8.190 nan 0.000 0.435 427 A N 1.473 124.341 122.820 0.079 0.000 2.604 427 A HA 1.050 5.366 4.320 -0.006 0.000 0.295 427 A C 0.059 177.732 177.584 0.148 0.000 1.067 427 A CA 0.147 52.236 52.037 0.087 0.000 0.683 427 A CB 1.260 20.297 19.000 0.061 0.000 1.281 427 A HN 2.776 nan 8.150 nan 0.000 0.407 428 G N -0.374 108.497 108.800 0.119 0.000 2.233 428 G HA2 0.653 4.610 3.960 -0.006 0.000 0.162 428 G HA3 0.653 4.610 3.960 -0.006 0.000 0.162 428 G C 1.089 176.040 174.900 0.085 0.000 1.327 428 G CA 1.169 46.352 45.100 0.138 0.000 1.187 428 G HN 3.048 nan 8.290 nan 0.000 0.479 429 G N -1.116 107.714 108.800 0.051 0.000 2.681 429 G HA2 0.368 4.325 3.960 -0.006 0.000 0.220 429 G HA3 0.368 4.325 3.960 -0.006 0.000 0.220 429 G C 0.779 175.731 174.900 0.087 0.000 1.353 429 G CA 1.395 46.521 45.100 0.043 0.000 0.872 429 G HN 2.417 nan 8.290 nan 0.000 0.557 430 A N -0.928 121.930 122.820 0.065 0.000 2.535 430 A HA 0.648 4.965 4.320 -0.006 0.000 0.273 430 A C 1.986 179.600 177.584 0.049 0.000 1.267 430 A CA 1.376 53.463 52.037 0.083 0.000 0.940 430 A CB -0.081 18.952 19.000 0.055 0.000 1.101 430 A HN 1.393 nan 8.150 nan 0.000 0.521 431 S N 0.241 115.940 115.700 -0.002 0.000 2.423 431 S HA -0.018 4.449 4.470 -0.006 0.000 0.231 431 S C 0.804 175.271 174.600 -0.222 0.000 1.014 431 S CA 0.571 58.685 58.200 -0.143 0.000 0.965 431 S CB -0.224 62.824 63.200 -0.254 0.000 0.785 431 S HN 0.712 nan 8.310 nan 0.000 0.495 432 H N 0.564 119.695 119.070 0.103 0.000 2.496 432 H HA 0.355 4.913 4.556 0.004 0.000 0.342 432 H C 1.145 176.533 175.328 0.100 0.000 1.170 432 H CA -0.384 55.731 56.048 0.112 0.000 1.274 432 H CB 0.732 30.589 29.762 0.159 0.000 1.538 432 H HN 0.071 nan 8.280 nan 0.000 0.542 433 R N 0.762 121.385 120.500 0.206 0.000 2.091 433 R HA -0.123 4.213 4.340 -0.006 0.000 0.238 433 R C 1.282 177.602 176.300 0.033 0.000 1.136 433 R CA 1.435 57.589 56.100 0.090 0.000 0.959 433 R CB 0.119 30.457 30.300 0.064 0.000 0.856 433 R HN 0.688 nan 8.270 nan 0.000 0.437 434 E N -1.521 118.690 120.200 0.020 0.000 2.442 434 E HA -0.047 4.299 4.350 -0.006 0.000 0.195 434 E C -0.407 175.905 176.600 -0.480 0.000 1.030 434 E CA 0.311 56.565 56.400 -0.242 0.000 0.869 434 E CB 0.322 29.837 29.700 -0.308 0.000 0.857 434 E HN 0.208 nan 8.360 nan 0.000 0.505 435 W N 0.385 121.726 121.300 0.068 0.000 2.883 435 W HA 0.272 4.925 4.660 -0.012 0.000 0.335 435 W C -0.966 175.589 176.519 0.060 0.000 1.083 435 W CA -0.890 56.494 57.345 0.065 0.000 1.233 435 W CB 1.538 31.049 29.460 0.085 0.000 1.412 435 W HN -0.264 nan 8.180 nan 0.000 0.490 436 D N 3.613 124.227 120.400 0.356 0.000 2.485 436 D HA 0.313 4.950 4.640 -0.006 0.000 0.256 436 D C -0.255 176.191 176.300 0.242 0.000 1.141 436 D CA -0.062 54.076 54.000 0.231 0.000 0.942 436 D CB 0.428 41.306 40.800 0.130 0.000 1.003 436 D HN 0.073 nan 8.370 nan 0.000 0.507 437 L N 1.679 123.037 121.223 0.225 0.000 2.418 437 L HA 0.362 4.699 4.340 -0.006 0.000 0.265 437 L C -1.774 175.091 176.870 -0.009 0.000 1.143 437 L CA -1.673 53.237 54.840 0.117 0.000 0.809 437 L CB 0.360 42.463 42.059 0.074 0.000 1.124 437 L HN -0.012 nan 8.230 nan 0.000 0.456 438 P HA 0.033 nan 4.420 nan 0.000 0.271 438 P C -0.719 176.326 177.300 -0.424 0.000 1.244 438 P CA -0.219 62.650 63.100 -0.385 0.000 0.793 438 P CB 0.387 31.649 31.700 -0.730 0.000 0.984 439 I N 1.962 122.336 120.570 -0.327 0.000 2.308 439 I HA 0.146 4.313 4.170 -0.006 0.000 0.293 439 I C -0.026 175.936 176.117 -0.258 0.000 1.078 439 I CA -0.229 60.954 61.300 -0.195 0.000 1.292 439 I CB -1.030 36.911 38.000 -0.098 0.000 1.423 439 I HN 0.306 nan 8.210 nan 0.000 0.493 440 Y N 4.860 125.143 120.300 -0.029 0.000 2.334 440 Y HA 0.299 4.846 4.550 -0.005 0.000 0.328 440 Y C 0.582 176.466 175.900 -0.026 0.000 1.130 440 Y CA -0.707 57.375 58.100 -0.031 0.000 1.163 440 Y CB 1.275 39.709 38.460 -0.043 0.000 1.207 440 Y HN 0.187 nan 8.280 nan 0.000 0.471 441 V N 5.655 125.651 119.914 0.136 0.000 2.389 441 V HA 0.032 4.148 4.120 -0.006 0.000 0.264 441 V C 0.982 177.119 176.094 0.071 0.000 1.049 441 V CA 0.040 62.384 62.300 0.074 0.000 0.932 441 V CB -0.066 31.781 31.823 0.040 0.000 1.011 441 V HN 0.845 nan 8.190 nan 0.000 0.475 442 I N 1.601 122.199 120.570 0.048 0.000 3.941 442 I HA 0.430 4.597 4.170 -0.006 0.000 0.321 442 I C 0.717 176.836 176.117 0.004 0.000 1.284 442 I CA 0.389 61.698 61.300 0.015 0.000 1.226 442 I CB 0.664 38.663 38.000 -0.001 0.000 1.045 442 I HN 0.523 nan 8.210 nan 0.000 0.420 443 S N -0.065 115.641 115.700 0.009 0.000 2.547 443 S HA 0.684 5.151 4.470 -0.006 0.000 0.270 443 S C -1.210 173.393 174.600 0.006 0.000 1.150 443 S CA -0.470 57.732 58.200 0.004 0.000 0.850 443 S CB 2.193 65.393 63.200 0.000 0.000 1.118 443 S HN 0.019 nan 8.310 nan 0.000 0.461 444 V N 3.123 123.039 119.914 0.003 0.000 2.588 444 V HA 0.483 4.599 4.120 -0.006 0.000 0.304 444 V C -0.089 176.005 176.094 0.001 0.000 1.042 444 V CA -0.764 61.538 62.300 0.003 0.000 0.877 444 V CB 1.687 33.512 31.823 0.003 0.000 0.996 444 V HN 0.915 nan 8.190 nan 0.000 0.425 445 E N 6.178 126.379 120.200 0.001 0.000 2.257 445 E HA 0.243 4.589 4.350 -0.006 0.000 0.278 445 E C -2.402 174.199 176.600 0.000 0.000 1.049 445 E CA -1.678 54.722 56.400 0.001 0.000 0.876 445 E CB 1.097 30.797 29.700 0.001 0.000 1.035 445 E HN 0.396 nan 8.360 nan 0.000 0.419 446 P HA 0.024 nan 4.420 nan 0.000 0.261 446 P C 0.382 177.682 177.300 0.000 0.000 1.183 446 P CA 0.973 64.073 63.100 0.000 0.000 0.761 446 P CB 0.674 32.374 31.700 -0.000 0.000 0.785 447 G N 2.014 110.814 108.800 0.000 0.000 2.179 447 G HA2 -0.182 3.775 3.960 -0.006 0.000 0.260 447 G HA3 -0.182 3.775 3.960 -0.006 0.000 0.260 447 G C 0.664 175.564 174.900 0.000 0.000 0.977 447 G CA -0.070 45.031 45.100 0.000 0.000 0.641 447 G HN 0.882 nan 8.290 nan 0.000 0.533 448 G N -0.920 107.880 108.800 0.000 0.000 2.588 448 G HA2 0.521 4.478 3.960 -0.006 0.000 0.278 448 G HA3 0.521 4.478 3.960 -0.006 0.000 0.278 448 G C 1.315 176.215 174.900 -0.000 0.000 1.307 448 G CA 0.442 45.542 45.100 -0.000 0.000 1.016 448 G HN 0.691 nan 8.290 nan 0.000 0.503 449 V N 0.307 120.220 119.914 -0.001 0.000 2.255 449 V HA -0.159 3.958 4.120 -0.006 0.000 0.247 449 V C 2.825 178.918 176.094 -0.002 0.000 1.051 449 V CA 1.251 63.550 62.300 -0.001 0.000 1.018 449 V CB -0.519 31.303 31.823 -0.002 0.000 0.641 449 V HN 0.523 nan 8.190 nan 0.000 0.445 450 I N 0.053 120.622 120.570 -0.002 0.000 2.226 450 I HA -0.210 3.956 4.170 -0.006 0.000 0.245 450 I C 2.746 178.862 176.117 -0.002 0.000 1.100 450 I CA 2.108 63.406 61.300 -0.003 0.000 1.374 450 I CB -1.268 36.730 38.000 -0.003 0.000 1.057 450 I HN 0.428 nan 8.210 nan 0.000 0.413 451 S N 0.921 116.620 115.700 -0.001 0.000 2.353 451 S HA -0.199 4.268 4.470 -0.006 0.000 0.222 451 S C 2.191 176.791 174.600 0.001 0.000 1.035 451 S CA 1.299 59.499 58.200 0.000 0.000 1.025 451 S CB -0.121 63.080 63.200 0.001 0.000 0.902 451 S HN 0.378 nan 8.310 nan 0.000 0.440 452 R N 0.314 120.814 120.500 0.000 0.000 2.120 452 R HA -0.078 4.259 4.340 -0.006 0.000 0.234 452 R C 2.150 178.451 176.300 0.001 0.000 1.123 452 R CA 1.608 57.709 56.100 0.001 0.000 0.975 452 R CB -0.520 29.780 30.300 0.001 0.000 0.866 452 R HN 0.610 nan 8.270 nan 0.000 0.446 453 D N -1.054 119.345 120.400 -0.000 0.000 2.097 453 D HA -0.100 4.536 4.640 -0.006 0.000 0.197 453 D C 1.338 177.639 176.300 0.001 0.000 0.984 453 D CA 2.079 56.078 54.000 -0.000 0.000 0.826 453 D CB 0.045 40.843 40.800 -0.003 0.000 0.973 453 D HN 0.289 nan 8.370 nan 0.000 0.460 454 G N -0.310 108.490 108.800 0.000 0.000 2.225 454 G HA2 -0.376 3.581 3.960 -0.006 0.000 0.254 454 G HA3 -0.376 3.581 3.960 -0.006 0.000 0.254 454 G C 1.379 176.279 174.900 0.001 0.000 0.988 454 G CA 0.508 45.609 45.100 0.002 0.000 0.625 454 G HN 0.369 nan 8.290 nan 0.000 0.527 455 R N -0.318 120.180 120.500 -0.004 0.000 2.119 455 R HA 0.278 4.615 4.340 -0.006 0.000 0.222 455 R C 0.979 177.265 176.300 -0.024 0.000 1.088 455 R CA 0.832 56.925 56.100 -0.012 0.000 0.984 455 R CB 0.180 30.469 30.300 -0.019 0.000 0.884 455 R HN 0.462 nan 8.270 nan 0.000 0.447 456 I N 1.820 122.378 120.570 -0.020 0.000 2.339 456 I HA 0.187 4.354 4.170 -0.006 0.000 0.290 456 I C -0.212 175.900 176.117 -0.008 0.000 0.994 456 I CA -0.263 61.024 61.300 -0.021 0.000 1.191 456 I CB 1.456 39.443 38.000 -0.021 0.000 1.343 456 I HN -0.101 nan 8.210 nan 0.000 0.458 457 K N 3.436 123.834 120.400 -0.003 0.000 2.400 457 K HA 0.491 4.808 4.320 -0.006 0.000 0.246 457 K C -0.563 176.045 176.600 0.012 0.000 0.995 457 K CA -0.971 55.319 56.287 0.005 0.000 0.840 457 K CB 1.921 34.425 32.500 0.007 0.000 1.293 457 K HN 0.373 nan 8.250 nan 0.000 0.445 458 T N 0.842 115.404 114.554 0.013 0.000 2.891 458 T HA 0.101 4.448 4.350 -0.006 0.000 0.296 458 T C 1.156 175.871 174.700 0.024 0.000 1.025 458 T CA 1.832 63.942 62.100 0.017 0.000 1.149 458 T CB 0.088 68.961 68.868 0.007 0.000 1.007 458 T HN 0.916 nan 8.240 nan 0.000 0.528 459 G N 3.356 112.182 108.800 0.044 0.000 2.232 459 G HA2 -0.192 3.765 3.960 -0.006 0.000 0.226 459 G HA3 -0.192 3.765 3.960 -0.006 0.000 0.226 459 G C -0.082 174.876 174.900 0.097 0.000 0.996 459 G CA -0.238 44.900 45.100 0.063 0.000 0.626 459 G HN 0.667 nan 8.290 nan 0.000 0.509 460 D N 0.409 120.847 120.400 0.063 0.000 2.357 460 D HA 0.550 5.187 4.640 -0.006 0.000 0.242 460 D C 0.783 177.108 176.300 0.042 0.000 1.153 460 D CA 0.204 54.227 54.000 0.039 0.000 0.918 460 D CB 0.956 41.758 40.800 0.003 0.000 1.181 460 D HN 0.346 nan 8.370 nan 0.000 0.435 461 I N 0.957 121.515 120.570 -0.019 0.000 2.441 461 I HA 0.205 4.372 4.170 -0.006 0.000 0.295 461 I C -0.268 175.792 176.117 -0.094 0.000 0.994 461 I CA -0.728 60.506 61.300 -0.109 0.000 1.144 461 I CB 1.250 39.146 38.000 -0.175 0.000 1.314 461 I HN -0.004 nan 8.210 nan 0.000 0.445 462 L N 6.797 127.958 121.223 -0.104 0.000 2.264 462 L HA 0.361 4.697 4.340 -0.006 0.000 0.289 462 L C 0.620 177.441 176.870 -0.083 0.000 1.044 462 L CA -0.275 54.520 54.840 -0.075 0.000 0.807 462 L CB 1.212 43.238 42.059 -0.054 0.000 1.192 462 L HN 0.670 nan 8.230 nan 0.000 0.425 463 L N 2.299 123.484 121.223 -0.064 0.000 2.388 463 L HA 0.264 4.601 4.340 -0.006 0.000 0.209 463 L C 0.565 177.410 176.870 -0.041 0.000 1.061 463 L CA 0.373 55.179 54.840 -0.056 0.000 0.834 463 L CB 0.153 42.183 42.059 -0.047 0.000 1.029 463 L HN 0.639 nan 8.230 nan 0.000 0.473 464 N N -0.271 118.407 118.700 -0.035 0.000 2.431 464 N HA 0.290 5.027 4.740 -0.006 0.000 0.275 464 N C -1.886 173.610 175.510 -0.023 0.000 1.091 464 N CA -0.111 52.923 53.050 -0.026 0.000 0.922 464 N CB 2.852 41.326 38.487 -0.022 0.000 1.666 464 N HN -0.285 nan 8.380 nan 0.000 0.484 465 V N 2.796 122.699 119.914 -0.019 0.000 2.483 465 V HA 0.324 4.441 4.120 -0.006 0.000 0.297 465 V C -0.385 175.702 176.094 -0.012 0.000 1.027 465 V CA -0.590 61.701 62.300 -0.016 0.000 0.855 465 V CB 1.536 33.350 31.823 -0.015 0.000 0.995 465 V HN 0.772 nan 8.190 nan 0.000 0.424 466 D N 4.320 124.713 120.400 -0.011 0.000 2.701 466 D HA -0.214 4.423 4.640 -0.006 0.000 0.235 466 D C 1.338 177.633 176.300 -0.008 0.000 1.155 466 D CA 1.813 55.808 54.000 -0.008 0.000 0.649 466 D CB -0.946 39.850 40.800 -0.007 0.000 1.050 466 D HN 1.439 nan 8.370 nan 0.000 0.425 467 G N -2.396 106.399 108.800 -0.009 0.000 2.217 467 G HA2 -0.325 3.632 3.960 -0.006 0.000 0.246 467 G HA3 -0.325 3.632 3.960 -0.006 0.000 0.246 467 G C 0.378 175.273 174.900 -0.008 0.000 0.990 467 G CA 0.141 45.236 45.100 -0.008 0.000 0.627 467 G HN 0.586 nan 8.290 nan 0.000 0.522 468 V N 1.525 121.434 119.914 -0.009 0.000 2.385 468 V HA 0.529 4.646 4.120 -0.006 0.000 0.269 468 V C 0.536 176.622 176.094 -0.013 0.000 1.043 468 V CA -0.512 61.782 62.300 -0.010 0.000 0.906 468 V CB 1.488 33.305 31.823 -0.009 0.000 0.995 468 V HN 0.406 nan 8.190 nan 0.000 0.467 469 E N 3.536 123.729 120.200 -0.012 0.000 2.324 469 E HA 0.172 4.519 4.350 -0.006 0.000 0.271 469 E C 0.711 177.302 176.600 -0.017 0.000 1.028 469 E CA 0.063 56.454 56.400 -0.015 0.000 0.890 469 E CB 0.871 30.563 29.700 -0.012 0.000 1.004 469 E HN 0.598 nan 8.360 nan 0.000 0.431 470 L N 3.263 124.472 121.223 -0.023 0.000 2.465 470 L HA -0.075 4.261 4.340 -0.006 0.000 0.224 470 L C 1.914 178.772 176.870 -0.020 0.000 1.145 470 L CA 1.123 55.949 54.840 -0.024 0.000 0.834 470 L CB -0.643 41.396 42.059 -0.034 0.000 0.944 470 L HN 0.682 nan 8.230 nan 0.000 0.451 471 T N -3.916 110.628 114.554 -0.018 0.000 3.007 471 T HA -0.100 4.247 4.350 -0.006 0.000 0.270 471 T C 1.430 176.127 174.700 -0.005 0.000 1.107 471 T CA 0.695 62.789 62.100 -0.010 0.000 1.118 471 T CB -0.080 68.784 68.868 -0.007 0.000 0.889 471 T HN 0.213 nan 8.240 nan 0.000 0.506 472 E N 1.183 121.379 120.200 -0.007 0.000 2.479 472 E HA 0.247 4.594 4.350 -0.006 0.000 0.193 472 E C 0.827 177.424 176.600 -0.005 0.000 1.049 472 E CA 0.044 56.441 56.400 -0.005 0.000 0.870 472 E CB 0.621 30.318 29.700 -0.006 0.000 0.944 472 E HN 0.704 nan 8.360 nan 0.000 0.492 473 V N -2.175 117.735 119.914 -0.006 0.000 3.130 473 V HA 0.635 4.752 4.120 -0.006 0.000 0.310 473 V C 0.179 176.269 176.094 -0.006 0.000 1.158 473 V CA -1.128 61.168 62.300 -0.007 0.000 1.029 473 V CB 1.771 33.589 31.823 -0.008 0.000 1.057 473 V HN 0.028 nan 8.190 nan 0.000 0.436 474 S N 1.261 116.956 115.700 -0.007 0.000 2.624 474 S HA 0.357 4.823 4.470 -0.006 0.000 0.263 474 S C 1.022 175.617 174.600 -0.008 0.000 1.287 474 S CA 0.284 58.479 58.200 -0.008 0.000 0.990 474 S CB 0.969 64.162 63.200 -0.012 0.000 0.950 474 S HN 1.066 nan 8.310 nan 0.000 0.561 475 R N 0.576 121.072 120.500 -0.008 0.000 2.091 475 R HA -0.105 4.231 4.340 -0.006 0.000 0.238 475 R C 2.243 178.540 176.300 -0.005 0.000 1.136 475 R CA 1.835 57.932 56.100 -0.004 0.000 0.959 475 R CB -0.869 29.431 30.300 0.001 0.000 0.856 475 R HN 0.778 nan 8.270 nan 0.000 0.437 476 S N 0.821 116.515 115.700 -0.008 0.000 2.365 476 S HA -0.183 4.284 4.470 -0.006 0.000 0.225 476 S C 1.635 176.232 174.600 -0.006 0.000 1.039 476 S CA 1.773 59.969 58.200 -0.007 0.000 1.033 476 S CB -0.221 62.973 63.200 -0.010 0.000 0.887 476 S HN 0.483 nan 8.310 nan 0.000 0.447 477 E N 1.115 121.311 120.200 -0.007 0.000 2.106 477 E HA -0.074 4.273 4.350 -0.006 0.000 0.192 477 E C 2.383 178.979 176.600 -0.007 0.000 0.984 477 E CA 0.879 57.275 56.400 -0.007 0.000 0.806 477 E CB -0.270 29.426 29.700 -0.007 0.000 0.750 477 E HN 0.514 nan 8.360 nan 0.000 0.458 478 A N 1.029 123.845 122.820 -0.008 0.000 1.883 478 A HA -0.173 4.144 4.320 -0.006 0.000 0.217 478 A C 2.526 180.105 177.584 -0.007 0.000 1.186 478 A CA 1.362 53.393 52.037 -0.009 0.000 0.624 478 A CB -0.796 18.197 19.000 -0.012 0.000 0.822 478 A HN 0.124 nan 8.150 nan 0.000 0.444 479 V N -0.059 119.853 119.914 -0.004 0.000 2.332 479 V HA -0.276 3.841 4.120 -0.006 0.000 0.248 479 V C 3.067 179.159 176.094 -0.003 0.000 1.055 479 V CA 1.975 64.274 62.300 -0.002 0.000 1.038 479 V CB -1.346 30.477 31.823 0.001 0.000 0.651 479 V HN 0.640 nan 8.190 nan 0.000 0.450 480 A N -0.152 122.666 122.820 -0.003 0.000 1.892 480 A HA -0.220 4.096 4.320 -0.006 0.000 0.218 480 A C 2.226 179.808 177.584 -0.004 0.000 1.188 480 A CA 2.119 54.154 52.037 -0.003 0.000 0.631 480 A CB -0.612 18.386 19.000 -0.004 0.000 0.822 480 A HN 0.514 nan 8.150 nan 0.000 0.447 481 L N -0.866 120.353 121.223 -0.005 0.000 2.046 481 L HA -0.168 4.169 4.340 -0.006 0.000 0.208 481 L C 2.482 179.348 176.870 -0.006 0.000 1.077 481 L CA 1.049 55.885 54.840 -0.006 0.000 0.747 481 L CB -0.476 41.578 42.059 -0.008 0.000 0.896 481 L HN 0.367 nan 8.230 nan 0.000 0.432 482 L N -0.585 120.634 121.223 -0.006 0.000 2.201 482 L HA -0.153 4.183 4.340 -0.006 0.000 0.212 482 L C 2.201 179.069 176.870 -0.004 0.000 1.105 482 L CA 0.831 55.668 54.840 -0.005 0.000 0.775 482 L CB -0.335 41.721 42.059 -0.005 0.000 0.913 482 L HN 0.162 nan 8.230 nan 0.000 0.440 483 K N -0.015 120.383 120.400 -0.003 0.000 2.404 483 K HA 0.090 4.406 4.320 -0.006 0.000 0.194 483 K C 0.590 177.189 176.600 -0.002 0.000 1.023 483 K CA -0.066 56.220 56.287 -0.002 0.000 1.094 483 K CB -0.023 32.476 32.500 -0.001 0.000 0.841 483 K HN 0.183 nan 8.250 nan 0.000 0.523 484 R N 1.854 122.352 120.500 -0.003 0.000 2.537 484 R HA -0.017 4.320 4.340 -0.006 0.000 0.281 484 R C -0.606 175.692 176.300 -0.002 0.000 0.988 484 R CA 0.508 56.607 56.100 -0.003 0.000 1.077 484 R CB 0.250 30.548 30.300 -0.003 0.000 0.932 484 R HN -0.122 nan 8.270 nan 0.000 0.409 485 T N 3.734 118.287 114.554 -0.002 0.000 2.793 485 T HA 0.159 4.506 4.350 -0.006 0.000 0.289 485 T C -0.372 174.326 174.700 -0.002 0.000 0.956 485 T CA 0.385 62.484 62.100 -0.002 0.000 1.177 485 T CB 0.293 69.160 68.868 -0.001 0.000 0.897 485 T HN 0.723 nan 8.240 nan 0.000 0.533 486 S N 1.054 116.753 115.700 -0.002 0.000 2.578 486 S HA 0.452 4.919 4.470 -0.006 0.000 0.272 486 S C 0.602 175.201 174.600 -0.002 0.000 1.145 486 S CA -0.442 57.757 58.200 -0.002 0.000 0.835 486 S CB 1.304 64.503 63.200 -0.003 0.000 1.104 486 S HN 0.543 nan 8.310 nan 0.000 0.458 487 S N -0.092 115.607 115.700 -0.002 0.000 2.524 487 S HA 0.435 4.902 4.470 -0.006 0.000 0.215 487 S C 0.494 175.093 174.600 -0.002 0.000 0.986 487 S CA 0.401 58.600 58.200 -0.002 0.000 0.911 487 S CB -0.548 62.652 63.200 -0.001 0.000 0.805 487 S HN 1.830 nan 8.310 nan 0.000 0.501 488 S N 0.343 116.041 115.700 -0.002 0.000 2.541 488 S HA 0.768 5.234 4.470 -0.006 0.000 0.271 488 S C -1.138 173.460 174.600 -0.004 0.000 1.133 488 S CA -0.837 57.361 58.200 -0.003 0.000 0.876 488 S CB 1.644 64.843 63.200 -0.002 0.000 1.105 488 S HN 0.473 nan 8.310 nan 0.000 0.470 489 I N 2.021 122.588 120.570 -0.005 0.000 2.722 489 I HA 0.687 4.853 4.170 -0.006 0.000 0.295 489 I C -1.787 174.325 176.117 -0.007 0.000 1.161 489 I CA -1.013 60.283 61.300 -0.006 0.000 1.032 489 I CB 2.039 40.035 38.000 -0.007 0.000 1.244 489 I HN 0.662 nan 8.210 nan 0.000 0.421 490 V N 7.676 127.585 119.914 -0.009 0.000 2.409 490 V HA 0.485 4.602 4.120 -0.006 0.000 0.291 490 V C -0.313 175.773 176.094 -0.014 0.000 1.020 490 V CA -0.489 61.804 62.300 -0.010 0.000 0.848 490 V CB 1.395 33.213 31.823 -0.008 0.000 0.990 490 V HN 0.480 nan 8.190 nan 0.000 0.430 491 L N 4.947 126.159 121.223 -0.018 0.000 2.346 491 L HA 0.617 4.954 4.340 -0.006 0.000 0.276 491 L C -0.117 176.736 176.870 -0.030 0.000 1.006 491 L CA -0.730 54.096 54.840 -0.023 0.000 0.817 491 L CB 2.067 44.112 42.059 -0.025 0.000 1.272 491 L HN 0.510 nan 8.230 nan 0.000 0.421 492 K N 2.564 122.945 120.400 -0.032 0.000 2.185 492 K HA 0.797 5.113 4.320 -0.006 0.000 0.269 492 K C -0.682 175.888 176.600 -0.050 0.000 0.987 492 K CA -0.428 55.836 56.287 -0.039 0.000 0.865 492 K CB 2.234 34.716 32.500 -0.031 0.000 1.090 492 K HN 0.679 nan 8.250 nan 0.000 0.450 493 A N 2.743 125.523 122.820 -0.068 0.000 2.469 493 A HA 0.671 4.988 4.320 -0.006 0.000 0.299 493 A C -1.789 175.742 177.584 -0.088 0.000 1.098 493 A CA -0.754 51.239 52.037 -0.074 0.000 0.737 493 A CB 1.299 20.255 19.000 -0.074 0.000 1.312 493 A HN 0.556 nan 8.150 nan 0.000 0.414 494 L N 0.571 121.752 121.223 -0.071 0.000 2.333 494 L HA 0.608 4.945 4.340 -0.006 0.000 0.280 494 L C -0.214 176.636 176.870 -0.035 0.000 1.004 494 L CA -0.061 54.748 54.840 -0.052 0.000 0.820 494 L CB 1.611 43.650 42.059 -0.033 0.000 1.247 494 L HN 0.793 nan 8.230 nan 0.000 0.416 495 E N 4.304 124.490 120.200 -0.024 0.000 2.145 495 E HA 0.524 4.871 4.350 -0.006 0.000 0.270 495 E C -1.694 174.941 176.600 0.058 0.000 0.906 495 E CA -0.677 55.733 56.400 0.017 0.000 0.761 495 E CB 1.565 31.272 29.700 0.012 0.000 1.116 495 E HN 0.511 nan 8.360 nan 0.000 0.408 496 V N 5.155 125.104 119.914 0.058 0.000 2.483 496 V HA 0.465 4.582 4.120 -0.006 0.000 0.295 496 V C 0.069 176.202 176.094 0.066 0.000 1.035 496 V CA -0.661 61.678 62.300 0.066 0.000 0.896 496 V CB 1.518 33.381 31.823 0.066 0.000 0.986 496 V HN 0.617 nan 8.190 nan 0.000 0.447 497 K N 2.629 123.070 120.400 0.070 0.000 2.466 497 K HA 0.679 4.995 4.320 -0.006 0.000 0.260 497 K C -0.070 176.573 176.600 0.071 0.000 1.011 497 K CA -0.718 55.606 56.287 0.061 0.000 0.871 497 K CB 2.403 34.935 32.500 0.054 0.000 1.404 497 K HN 0.869 nan 8.250 nan 0.000 0.450 498 E N -0.348 119.888 120.200 0.060 0.000 2.880 498 E HA -0.237 4.109 4.350 -0.006 0.000 0.305 498 E C 0.297 176.953 176.600 0.095 0.000 1.377 498 E CA 1.103 57.547 56.400 0.074 0.000 1.484 498 E CB -1.422 28.341 29.700 0.104 0.000 1.884 498 E HN 0.979 nan 8.360 nan 0.000 0.555 499 G N -0.528 108.357 108.800 0.143 0.000 2.498 499 G HA2 0.094 4.051 3.960 -0.006 0.000 0.651 499 G HA3 0.094 4.051 3.960 -0.006 0.000 0.651 499 G C -0.921 174.081 174.900 0.171 0.000 1.284 499 G CA -0.151 45.033 45.100 0.140 0.000 0.950 499 G HN 0.698 nan 8.290 nan 0.000 0.511 500 S N -0.152 115.641 115.700 0.154 0.000 2.442 500 S HA 0.609 5.075 4.470 -0.006 0.000 0.297 500 S C 0.633 175.297 174.600 0.108 0.000 1.131 500 S CA -0.409 57.888 58.200 0.161 0.000 1.092 500 S CB 0.901 64.224 63.200 0.206 0.000 0.998 500 S HN 0.597 nan 8.310 nan 0.000 0.478 501 I N 4.273 124.897 120.570 0.089 0.000 2.471 501 I HA 0.259 4.426 4.170 -0.006 0.000 0.286 501 I C 0.378 176.527 176.117 0.053 0.000 1.079 501 I CA -0.227 61.108 61.300 0.059 0.000 1.398 501 I CB 0.491 38.518 38.000 0.045 0.000 1.403 501 I HN 0.385 nan 8.210 nan 0.000 0.530 502 V N 0.000 119.941 119.914 0.044 0.000 2.409 502 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 502 V CA 0.000 62.324 62.300 0.040 0.000 1.235 502 V CB 0.000 31.851 31.823 0.047 0.000 1.184 502 V HN 0.000 nan 8.190 nan 0.000 0.556