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 1td0_1_C DATA FIRST_RESID 412 DATA SEQUENCE VRIFAGNDPA HTATGSSGIS SPTPALTPLM LDEATGKLVV WDGQKAGSAV DATA SEQUENCE GILVLPLEGT ETALTYYKSG TFATEAIHWP ESVDEHKKAN AFAGSALSHA DATA SEQUENCE A 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 412 V HA 0.000 nan 4.120 nan 0.000 0.244 412 V C 0.000 176.098 176.094 0.007 0.000 1.182 412 V CA 0.000 62.306 62.300 0.010 0.000 1.235 412 V CB 0.000 31.829 31.823 0.010 0.000 1.184 413 R N 3.697 124.196 120.500 -0.002 0.000 2.513 413 R HA 0.670 5.010 4.340 -0.000 0.000 0.283 413 R C 0.266 176.532 176.300 -0.056 0.000 1.535 413 R CA 0.171 56.269 56.100 -0.004 0.000 1.315 413 R CB 0.239 30.542 30.300 0.006 0.000 1.163 413 R HN 1.534 nan 8.270 nan 0.000 0.573 414 I N 0.442 120.943 120.570 -0.115 0.000 2.290 414 I HA -0.161 4.009 4.170 -0.000 0.000 0.253 414 I C 0.489 176.237 176.117 -0.616 0.000 1.112 414 I CA 1.621 62.719 61.300 -0.336 0.000 1.377 414 I CB -0.342 37.382 38.000 -0.459 0.000 1.060 414 I HN 0.615 nan 8.210 nan 0.000 0.428 415 F N 0.345 120.139 119.950 -0.260 0.000 2.319 415 F HA 0.538 5.065 4.527 -0.000 0.000 0.356 415 F C 0.973 176.628 175.800 -0.241 0.000 1.100 415 F CA -0.782 56.967 58.000 -0.419 0.000 1.220 415 F CB 0.256 38.972 39.000 -0.475 0.000 1.506 415 F HN -0.150 nan 8.300 nan 0.000 0.512 416 A N 2.288 125.073 122.820 -0.059 0.000 2.478 416 A HA 0.556 4.876 4.320 -0.000 0.000 0.239 416 A C 0.905 178.479 177.584 -0.016 0.000 1.480 416 A CA 0.522 52.552 52.037 -0.012 0.000 1.308 416 A CB -1.042 17.969 19.000 0.018 0.000 0.899 416 A HN 0.719 nan 8.150 nan 0.000 0.600 417 G N -0.757 108.021 108.800 -0.036 0.000 2.677 417 G HA2 0.394 4.354 3.960 -0.000 0.000 0.291 417 G HA3 0.394 4.354 3.960 -0.000 0.000 0.291 417 G C 0.243 175.096 174.900 -0.078 0.000 1.435 417 G CA 0.038 45.108 45.100 -0.050 0.000 0.826 417 G HN 0.210 nan 8.290 nan 0.000 0.491 418 N N -0.395 118.259 118.700 -0.076 0.000 2.432 418 N HA -0.035 4.705 4.740 -0.000 0.000 0.174 418 N C -0.024 175.414 175.510 -0.120 0.000 1.037 418 N CA 0.393 53.388 53.050 -0.093 0.000 0.892 418 N CB -0.075 38.374 38.487 -0.063 0.000 1.049 418 N HN 0.608 nan 8.380 nan 0.000 0.442 419 D N 2.807 123.145 120.400 -0.103 0.000 2.502 419 D HA 0.082 4.722 4.640 -0.000 0.000 0.249 419 D C -2.204 173.977 176.300 -0.198 0.000 1.188 419 D CA -1.121 52.812 54.000 -0.111 0.000 0.890 419 D CB -0.050 40.709 40.800 -0.068 0.000 1.140 419 D HN 0.120 nan 8.370 nan 0.000 0.505 420 P HA 0.102 nan 4.420 nan 0.000 0.261 420 P C -0.495 176.460 177.300 -0.575 0.000 1.173 420 P CA 0.157 63.019 63.100 -0.397 0.000 0.760 420 P CB 0.472 31.971 31.700 -0.335 0.000 0.783 421 A N 3.808 126.289 122.820 -0.566 0.000 2.327 421 A HA 0.452 4.772 4.320 -0.000 0.000 0.283 421 A C -0.435 176.922 177.584 -0.378 0.000 1.127 421 A CA -0.100 51.705 52.037 -0.387 0.000 0.810 421 A CB 0.081 18.837 19.000 -0.407 0.000 1.066 421 A HN 0.675 nan 8.150 nan 0.000 0.492 422 H N -0.425 118.715 119.070 0.115 0.000 2.821 422 H HA 0.623 5.179 4.556 -0.000 0.000 0.373 422 H C 0.140 175.525 175.328 0.095 0.000 1.165 422 H CA -0.235 55.854 56.048 0.068 0.000 1.154 422 H CB 2.190 31.959 29.762 0.011 0.000 1.765 422 H HN 0.797 nan 8.280 nan 0.000 0.549 423 T N -0.414 114.210 114.554 0.116 0.000 2.942 423 T HA 0.903 5.253 4.350 -0.000 0.000 0.289 423 T C -0.355 174.207 174.700 -0.230 0.000 1.044 423 T CA -0.761 61.281 62.100 -0.097 0.000 1.023 423 T CB 2.027 70.803 68.868 -0.153 0.000 1.123 423 T HN 0.731 nan 8.240 nan 0.000 0.512 424 A N 0.908 123.440 122.820 -0.480 0.000 2.593 424 A HA 0.899 5.219 4.320 -0.000 0.000 0.290 424 A C -0.097 177.245 177.584 -0.404 0.000 1.126 424 A CA -0.764 50.974 52.037 -0.497 0.000 0.695 424 A CB 1.269 19.842 19.000 -0.712 0.000 1.290 424 A HN 1.430 nan 8.150 nan 0.000 0.414 425 T N -1.659 112.817 114.554 -0.130 0.000 2.912 425 T HA 0.883 5.232 4.350 -0.000 0.000 0.288 425 T C -0.000 174.823 174.700 0.206 0.000 1.030 425 T CA -0.183 61.951 62.100 0.056 0.000 1.020 425 T CB 1.830 70.710 68.868 0.020 0.000 1.056 425 T HN 2.169 nan 8.240 nan 0.000 0.480 426 G N -0.160 108.777 108.800 0.228 0.000 2.601 426 G HA2 0.497 4.457 3.960 -0.000 0.000 0.291 426 G HA3 0.497 4.457 3.960 -0.000 0.000 0.291 426 G C -0.977 173.972 174.900 0.081 0.000 1.456 426 G CA -0.770 44.434 45.100 0.173 0.000 0.804 426 G HN 0.879 nan 8.290 nan 0.000 0.499 427 S N -0.213 115.515 115.700 0.045 0.000 2.498 427 S HA 0.432 4.902 4.470 -0.000 0.000 0.281 427 S C 0.727 175.329 174.600 0.004 0.000 1.265 427 S CA 0.248 58.461 58.200 0.022 0.000 1.071 427 S CB 0.408 63.617 63.200 0.016 0.000 0.894 427 S HN 1.110 nan 8.310 nan 0.000 0.491 428 S N 3.297 118.999 115.700 0.004 0.000 2.525 428 S HA 0.609 5.079 4.470 -0.000 0.000 0.278 428 S C 0.847 175.443 174.600 -0.007 0.000 1.234 428 S CA -0.228 57.968 58.200 -0.007 0.000 1.058 428 S CB 0.944 64.144 63.200 -0.000 0.000 0.983 428 S HN 0.943 nan 8.310 nan 0.000 0.495 429 G N 3.975 112.768 108.800 -0.012 0.000 3.519 429 G HA2 0.284 4.244 3.960 -0.000 0.000 0.269 429 G HA3 0.284 4.244 3.960 -0.000 0.000 0.269 429 G C 0.070 174.965 174.900 -0.008 0.000 1.028 429 G CA -0.304 44.792 45.100 -0.008 0.000 0.809 429 G HN 0.679 nan 8.290 nan 0.000 0.521 430 I N 2.222 122.787 120.570 -0.008 0.000 2.441 430 I HA 0.172 4.342 4.170 -0.000 0.000 0.287 430 I C 0.733 176.848 176.117 -0.005 0.000 1.049 430 I CA -0.169 61.127 61.300 -0.006 0.000 1.381 430 I CB 1.755 39.752 38.000 -0.005 0.000 1.409 430 I HN 0.134 nan 8.210 nan 0.000 0.523 431 S N 2.973 118.670 115.700 -0.005 0.000 2.592 431 S HA 0.430 4.900 4.470 -0.000 0.000 0.243 431 S C -0.145 174.451 174.600 -0.005 0.000 1.160 431 S CA -0.531 57.666 58.200 -0.005 0.000 1.145 431 S CB -0.138 63.059 63.200 -0.005 0.000 0.909 431 S HN 0.683 nan 8.310 nan 0.000 0.487 432 S N -0.771 114.926 115.700 -0.005 0.000 2.552 432 S HA 0.608 5.078 4.470 -0.000 0.000 0.272 432 S C -3.593 171.004 174.600 -0.005 0.000 1.150 432 S CA -1.290 56.906 58.200 -0.006 0.000 0.849 432 S CB 0.419 63.613 63.200 -0.009 0.000 1.113 432 S HN 0.042 nan 8.310 nan 0.000 0.458 433 P HA 0.218 nan 4.420 nan 0.000 0.260 433 P C -0.730 176.567 177.300 -0.005 0.000 1.185 433 P CA 0.534 63.631 63.100 -0.004 0.000 0.763 433 P CB 0.127 31.823 31.700 -0.006 0.000 0.776 434 T N 6.243 120.798 114.554 0.002 0.000 2.841 434 T HA 0.425 4.774 4.350 -0.000 0.000 0.285 434 T C -2.443 172.270 174.700 0.022 0.000 0.991 434 T CA -1.691 60.413 62.100 0.007 0.000 0.966 434 T CB 1.425 70.299 68.868 0.009 0.000 0.962 434 T HN 0.231 nan 8.240 nan 0.000 0.438 435 P HA 0.379 nan 4.420 nan 0.000 0.272 435 P C -0.482 176.890 177.300 0.120 0.000 1.240 435 P CA -0.473 62.676 63.100 0.080 0.000 0.791 435 P CB 0.624 32.366 31.700 0.070 0.000 0.978 436 A N 1.760 124.649 122.820 0.114 0.000 2.346 436 A HA 0.356 4.676 4.320 -0.000 0.000 0.252 436 A C 0.933 178.540 177.584 0.037 0.000 1.089 436 A CA -0.412 51.668 52.037 0.073 0.000 0.797 436 A CB -0.852 18.188 19.000 0.065 0.000 1.047 436 A HN 0.713 nan 8.150 nan 0.000 0.494 437 L N -0.843 120.370 121.223 -0.018 0.000 4.140 437 L HA -0.160 4.179 4.340 -0.000 0.000 0.406 437 L C 0.110 176.842 176.870 -0.230 0.000 1.175 437 L CA 0.453 55.199 54.840 -0.158 0.000 0.939 437 L CB -2.638 39.241 42.059 -0.301 0.000 2.105 437 L HN 0.750 nan 8.230 nan 0.000 0.803 438 T N 0.296 114.794 114.554 -0.094 0.000 2.795 438 T HA 0.474 4.824 4.350 -0.000 0.000 0.282 438 T C -2.256 172.384 174.700 -0.100 0.000 0.980 438 T CA -1.242 60.813 62.100 -0.076 0.000 1.012 438 T CB 1.749 70.632 68.868 0.026 0.000 0.936 438 T HN -0.141 nan 8.240 nan 0.000 0.457 439 P HA 0.254 nan 4.420 nan 0.000 0.268 439 P C -0.859 176.476 177.300 0.058 0.000 1.204 439 P CA -0.113 62.944 63.100 -0.071 0.000 0.768 439 P CB 0.429 32.019 31.700 -0.183 0.000 0.842 440 L N 3.672 124.915 121.223 0.032 0.000 2.342 440 L HA 0.688 5.028 4.340 -0.000 0.000 0.271 440 L C 0.388 177.285 176.870 0.044 0.000 1.008 440 L CA -0.842 54.011 54.840 0.022 0.000 0.818 440 L CB 1.554 43.551 42.059 -0.103 0.000 1.296 440 L HN 0.363 nan 8.230 nan 0.000 0.427 441 M N 1.128 120.780 119.600 0.087 0.000 2.691 441 M HA 0.621 5.101 4.480 -0.000 0.000 0.293 441 M C -1.720 174.599 176.300 0.031 0.000 1.259 441 M CA -0.857 54.509 55.300 0.110 0.000 0.827 441 M CB 2.274 35.042 32.600 0.281 0.000 1.753 441 M HN 0.333 nan 8.290 nan 0.000 0.465 442 L N 1.607 122.849 121.223 0.031 0.000 2.312 442 L HA 0.326 4.665 4.340 -0.000 0.000 0.281 442 L C -0.175 176.707 176.870 0.020 0.000 1.070 442 L CA -0.479 54.366 54.840 0.007 0.000 0.805 442 L CB 0.993 43.058 42.059 0.009 0.000 1.174 442 L HN 0.714 nan 8.230 nan 0.000 0.434 443 D N 3.291 123.695 120.400 0.007 0.000 2.339 443 D HA -0.030 4.609 4.640 -0.000 0.000 0.256 443 D C 0.925 177.230 176.300 0.009 0.000 1.214 443 D CA -0.086 53.919 54.000 0.007 0.000 0.877 443 D CB 1.206 42.006 40.800 0.000 0.000 1.111 443 D HN 0.480 nan 8.370 nan 0.000 0.478 444 E N 3.004 123.211 120.200 0.012 0.000 2.114 444 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 444 E C 1.533 178.138 176.600 0.009 0.000 1.008 444 E CA 1.388 57.795 56.400 0.012 0.000 0.810 444 E CB -0.070 29.637 29.700 0.012 0.000 0.739 444 E HN 0.662 nan 8.360 nan 0.000 0.456 445 A N 0.475 123.298 122.820 0.005 0.000 1.935 445 A HA -0.079 4.241 4.320 -0.000 0.000 0.214 445 A C 2.329 179.915 177.584 0.004 0.000 1.178 445 A CA 1.996 54.036 52.037 0.004 0.000 0.640 445 A CB -0.317 18.684 19.000 0.001 0.000 0.825 445 A HN 0.384 nan 8.150 nan 0.000 0.447 446 T N -5.776 108.779 114.554 0.003 0.000 3.023 446 T HA 0.413 4.763 4.350 -0.000 0.000 0.249 446 T C 1.487 176.189 174.700 0.004 0.000 1.050 446 T CA 1.200 63.302 62.100 0.003 0.000 1.088 446 T CB 0.287 69.156 68.868 0.001 0.000 0.946 446 T HN 1.665 nan 8.240 nan 0.000 0.480 447 G N 1.632 110.435 108.800 0.004 0.000 2.176 447 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.253 447 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.253 447 G C -0.019 174.881 174.900 -0.001 0.000 0.979 447 G CA 0.219 45.322 45.100 0.005 0.000 0.641 447 G HN 0.701 nan 8.290 nan 0.000 0.530 448 K N -0.191 120.207 120.400 -0.004 0.000 2.098 448 K HA 0.650 4.970 4.320 -0.000 0.000 0.257 448 K C 0.503 177.087 176.600 -0.026 0.000 0.999 448 K CA -0.670 55.610 56.287 -0.012 0.000 0.924 448 K CB 1.128 33.623 32.500 -0.008 0.000 1.028 448 K HN 0.152 nan 8.250 nan 0.000 0.466 449 L N 2.582 123.776 121.223 -0.049 0.000 2.305 449 L HA 0.271 4.610 4.340 -0.000 0.000 0.281 449 L C -0.008 176.832 176.870 -0.050 0.000 1.085 449 L CA -0.490 54.301 54.840 -0.082 0.000 0.813 449 L CB 0.858 42.813 42.059 -0.174 0.000 1.157 449 L HN 0.431 nan 8.230 nan 0.000 0.436 450 V N 1.129 121.025 119.914 -0.030 0.000 3.156 450 V HA 0.546 4.665 4.120 -0.000 0.000 0.310 450 V C -0.053 176.049 176.094 0.013 0.000 1.234 450 V CA -1.017 61.277 62.300 -0.010 0.000 1.065 450 V CB 1.856 33.677 31.823 -0.004 0.000 1.088 450 V HN 0.287 nan 8.190 nan 0.000 0.451 451 V N 1.069 120.995 119.914 0.020 0.000 2.673 451 V HA 0.027 4.147 4.120 -0.000 0.000 0.303 451 V C 0.052 176.205 176.094 0.099 0.000 1.046 451 V CA 0.303 62.634 62.300 0.052 0.000 1.126 451 V CB 0.473 32.312 31.823 0.027 0.000 0.934 451 V HN 0.977 nan 8.190 nan 0.000 0.487 452 W N 6.156 127.425 121.300 -0.051 0.000 2.322 452 W HA 0.189 4.849 4.660 -0.000 0.000 0.328 452 W C 1.064 177.571 176.519 -0.020 0.000 1.395 452 W CA -0.660 56.660 57.345 -0.042 0.000 1.267 452 W CB 0.411 29.833 29.460 -0.064 0.000 1.259 452 W HN 0.834 nan 8.180 nan 0.000 0.560 453 D N 2.901 122.986 120.400 -0.525 0.000 2.349 453 D HA 0.080 4.719 4.640 -0.000 0.000 0.224 453 D C 1.778 177.558 176.300 -0.866 0.000 1.029 453 D CA 0.603 54.284 54.000 -0.531 0.000 0.879 453 D CB -0.300 40.320 40.800 -0.300 0.000 0.906 453 D HN 0.733 nan 8.370 nan 0.000 0.528 454 G N 0.195 107.845 108.800 -1.915 0.000 2.168 454 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.263 454 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.263 454 G C 1.152 175.651 174.900 -0.667 0.000 0.977 454 G CA 0.507 44.542 45.100 -1.775 0.000 0.659 454 G HN 0.331 nan 8.290 nan 0.000 0.533 455 Q N -0.308 119.216 119.800 -0.461 0.000 2.378 455 Q HA 0.126 4.465 4.340 -0.000 0.000 0.205 455 Q C 1.055 177.039 176.000 -0.027 0.000 0.954 455 Q CA 1.164 56.861 55.803 -0.175 0.000 0.901 455 Q CB 0.263 28.919 28.738 -0.137 0.000 0.981 455 Q HN 0.683 nan 8.270 nan 0.000 0.483 456 K N -0.490 119.961 120.400 0.085 0.000 2.501 456 K HA 0.572 4.891 4.320 -0.000 0.000 0.252 456 K C -1.267 175.539 176.600 0.344 0.000 0.934 456 K CA -0.450 55.948 56.287 0.185 0.000 0.797 456 K CB 2.349 34.935 32.500 0.144 0.000 1.270 456 K HN -0.063 nan 8.250 nan 0.000 0.431 457 A N 0.680 123.640 122.820 0.233 0.000 2.407 457 A HA 0.509 4.829 4.320 -0.000 0.000 0.248 457 A C 1.162 178.818 177.584 0.121 0.000 1.082 457 A CA 1.003 53.153 52.037 0.187 0.000 0.785 457 A CB -0.343 18.730 19.000 0.122 0.000 1.020 457 A HN 0.999 nan 8.150 nan 0.000 0.489 458 G N 0.620 109.440 108.800 0.033 0.000 2.184 458 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.264 458 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.264 458 G C 1.032 175.952 174.900 0.033 0.000 0.975 458 G CA 1.405 46.519 45.100 0.022 0.000 0.642 458 G HN 2.082 nan 8.290 nan 0.000 0.536 459 S N -0.934 114.814 115.700 0.081 0.000 2.575 459 S HA 0.644 5.114 4.470 -0.000 0.000 0.215 459 S C 1.164 175.782 174.600 0.030 0.000 0.966 459 S CA 1.094 59.376 58.200 0.136 0.000 0.911 459 S CB 0.608 63.984 63.200 0.293 0.000 0.780 459 S HN 1.801 nan 8.310 nan 0.000 0.514 460 A N 2.022 124.650 122.820 -0.321 0.000 2.343 460 A HA 0.572 4.892 4.320 -0.000 0.000 0.305 460 A C 0.938 178.513 177.584 -0.015 0.000 1.308 460 A CA -0.437 51.330 52.037 -0.452 0.000 0.949 460 A CB 0.118 18.360 19.000 -1.265 0.000 1.148 460 A HN 0.957 nan 8.150 nan 0.000 0.545 461 V N 0.918 120.849 119.914 0.028 0.000 3.647 461 V HA 0.590 4.710 4.120 -0.000 0.000 0.279 461 V C 0.670 176.820 176.094 0.095 0.000 1.314 461 V CA 0.632 62.977 62.300 0.075 0.000 1.125 461 V CB -0.759 31.079 31.823 0.026 0.000 0.907 461 V HN 1.199 nan 8.190 nan 0.000 0.434 462 G N -0.432 108.409 108.800 0.068 0.000 2.506 462 G HA2 0.640 4.600 3.960 -0.000 0.000 0.292 462 G HA3 0.640 4.600 3.960 -0.000 0.000 0.292 462 G C -1.811 173.103 174.900 0.022 0.000 1.425 462 G CA -0.800 44.361 45.100 0.101 0.000 0.788 462 G HN 0.152 nan 8.290 nan 0.000 0.490 463 I N 0.568 121.145 120.570 0.011 0.000 2.466 463 I HA 0.303 4.472 4.170 -0.000 0.000 0.289 463 I C -0.422 175.729 176.117 0.057 0.000 1.026 463 I CA -0.863 60.388 61.300 -0.081 0.000 1.078 463 I CB 2.056 39.814 38.000 -0.403 0.000 1.249 463 I HN 0.415 nan 8.210 nan 0.000 0.429 464 L N 7.192 128.423 121.223 0.013 0.000 2.499 464 L HA 0.054 4.394 4.340 -0.000 0.000 0.273 464 L C 0.669 177.536 176.870 -0.004 0.000 1.195 464 L CA 0.812 55.663 54.840 0.017 0.000 0.882 464 L CB 1.179 43.245 42.059 0.011 0.000 1.133 464 L HN 0.498 nan 8.230 nan 0.000 0.483 465 V N 5.189 125.031 119.914 -0.120 0.000 2.500 465 V HA 0.062 4.182 4.120 -0.000 0.000 0.243 465 V C 0.776 176.841 176.094 -0.049 0.000 1.039 465 V CA 0.734 62.894 62.300 -0.234 0.000 1.053 465 V CB -0.332 31.185 31.823 -0.509 0.000 0.695 465 V HN 0.567 nan 8.190 nan 0.000 0.463 466 L N 1.632 122.834 121.223 -0.035 0.000 2.354 466 L HA 0.481 4.821 4.340 -0.000 0.000 0.269 466 L C -2.544 174.335 176.870 0.014 0.000 1.005 466 L CA -1.973 52.868 54.840 0.001 0.000 0.819 466 L CB 2.205 44.260 42.059 -0.006 0.000 1.311 466 L HN 0.030 nan 8.230 nan 0.000 0.423 467 P HA 0.109 nan 4.420 nan 0.000 0.269 467 P C -1.170 176.141 177.300 0.017 0.000 1.209 467 P CA 0.016 63.132 63.100 0.027 0.000 0.776 467 P CB 0.936 32.654 31.700 0.031 0.000 0.876 468 L N 2.566 123.798 121.223 0.015 0.000 2.329 468 L HA 0.257 4.597 4.340 -0.000 0.000 0.279 468 L C 1.670 178.544 176.870 0.007 0.000 1.014 468 L CA -0.708 54.138 54.840 0.010 0.000 0.814 468 L CB 1.624 43.688 42.059 0.008 0.000 1.257 468 L HN 0.276 nan 8.230 nan 0.000 0.424 469 E N 2.060 122.264 120.200 0.006 0.000 2.208 469 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 469 E C 1.421 178.022 176.600 0.001 0.000 0.988 469 E CA 1.034 57.436 56.400 0.004 0.000 0.828 469 E CB 0.294 29.996 29.700 0.004 0.000 0.763 469 E HN 1.008 nan 8.360 nan 0.000 0.478 470 G N 0.519 109.320 108.800 0.002 0.000 2.192 470 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.193 470 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.193 470 G C 0.969 175.869 174.900 -0.000 0.000 0.999 470 G CA 0.677 45.776 45.100 -0.000 0.000 0.659 470 G HN 0.321 nan 8.290 nan 0.000 0.503 471 T N -1.568 112.987 114.554 0.001 0.000 3.091 471 T HA 0.501 4.851 4.350 -0.000 0.000 0.277 471 T C 0.311 175.013 174.700 0.003 0.000 0.996 471 T CA 0.380 62.481 62.100 0.001 0.000 0.897 471 T CB 0.932 69.801 68.868 0.001 0.000 1.109 471 T HN 0.229 nan 8.240 nan 0.000 0.534 472 E N 2.325 122.527 120.200 0.004 0.000 2.354 472 E HA 0.351 4.700 4.350 -0.000 0.000 0.269 472 E C 1.340 177.943 176.600 0.006 0.000 1.036 472 E CA 0.129 56.532 56.400 0.006 0.000 0.876 472 E CB 1.225 30.930 29.700 0.007 0.000 1.009 472 E HN 0.382 nan 8.360 nan 0.000 0.416 473 T N -1.002 113.557 114.554 0.007 0.000 3.057 473 T HA 0.436 4.786 4.350 -0.000 0.000 0.254 473 T C 0.624 175.331 174.700 0.012 0.000 1.094 473 T CA 0.155 62.260 62.100 0.008 0.000 1.088 473 T CB 0.309 69.182 68.868 0.008 0.000 0.934 473 T HN 0.384 nan 8.240 nan 0.000 0.497 474 A N 0.991 123.820 122.820 0.016 0.000 2.527 474 A HA 0.809 5.128 4.320 -0.000 0.000 0.293 474 A C -1.429 176.173 177.584 0.029 0.000 1.117 474 A CA -1.145 50.908 52.037 0.026 0.000 0.723 474 A CB 1.426 20.443 19.000 0.028 0.000 1.313 474 A HN 0.604 nan 8.150 nan 0.000 0.411 475 L N -2.520 118.733 121.223 0.050 0.000 2.403 475 L HA 0.953 5.293 4.340 -0.000 0.000 0.253 475 L C -0.509 176.424 176.870 0.104 0.000 1.045 475 L CA -0.475 54.399 54.840 0.056 0.000 0.845 475 L CB 1.343 43.427 42.059 0.042 0.000 1.447 475 L HN 0.438 nan 8.230 nan 0.000 0.411 476 T N 1.228 115.829 114.554 0.078 0.000 2.807 476 T HA 0.771 5.121 4.350 -0.000 0.000 0.279 476 T C -1.406 173.340 174.700 0.076 0.000 0.993 476 T CA -0.133 61.995 62.100 0.047 0.000 0.970 476 T CB 0.938 69.774 68.868 -0.054 0.000 0.950 476 T HN 0.745 nan 8.240 nan 0.000 0.441 477 Y N 0.207 120.428 120.300 -0.133 0.000 2.562 477 Y HA 0.718 5.268 4.550 -0.000 0.000 0.345 477 Y C -1.428 174.395 175.900 -0.130 0.000 1.045 477 Y CA -2.104 55.905 58.100 -0.152 0.000 1.028 477 Y CB 0.561 38.985 38.460 -0.060 0.000 1.297 477 Y HN 0.552 nan 8.280 nan 0.000 0.463 478 Y N 2.279 122.633 120.300 0.090 0.000 2.359 478 Y HA 0.262 4.811 4.550 -0.001 0.000 0.330 478 Y C 1.118 177.047 175.900 0.048 0.000 1.143 478 Y CA -0.086 58.060 58.100 0.077 0.000 1.318 478 Y CB 1.339 39.952 38.460 0.255 0.000 1.234 478 Y HN 0.752 nan 8.280 nan 0.000 0.522 479 K N -0.383 120.111 120.400 0.157 0.000 2.374 479 K HA 0.326 4.646 4.320 -0.000 0.000 0.202 479 K C -0.260 176.432 176.600 0.152 0.000 1.040 479 K CA 0.078 56.445 56.287 0.133 0.000 1.085 479 K CB 0.595 33.102 32.500 0.012 0.000 0.873 479 K HN 0.475 nan 8.250 nan 0.000 0.539 480 S N -0.978 114.839 115.700 0.195 0.000 2.615 480 S HA 0.789 5.258 4.470 -0.000 0.000 0.269 480 S C -0.268 174.435 174.600 0.171 0.000 1.161 480 S CA -0.316 57.973 58.200 0.149 0.000 0.817 480 S CB 1.695 64.977 63.200 0.136 0.000 1.131 480 S HN 0.629 nan 8.310 nan 0.000 0.467 481 G N 0.091 108.944 108.800 0.087 0.000 2.423 481 G HA2 0.308 4.268 3.960 -0.000 0.000 0.684 481 G HA3 0.308 4.268 3.960 -0.000 0.000 0.684 481 G C -0.946 173.988 174.900 0.057 0.000 1.309 481 G CA -0.394 44.700 45.100 -0.011 0.000 0.950 481 G HN 1.243 nan 8.290 nan 0.000 0.587 482 T N 1.155 115.654 114.554 -0.091 0.000 2.786 482 T HA 0.661 5.010 4.350 -0.000 0.000 0.283 482 T C -0.639 173.995 174.700 -0.111 0.000 0.992 482 T CA -0.097 62.013 62.100 0.016 0.000 0.954 482 T CB 0.740 69.606 68.868 -0.002 0.000 0.934 482 T HN 0.465 nan 8.240 nan 0.000 0.440 483 F N 1.472 121.395 119.950 -0.044 0.000 2.483 483 F HA 0.676 5.203 4.527 -0.000 0.000 0.329 483 F C 0.729 176.536 175.800 0.011 0.000 1.064 483 F CA -1.511 56.419 58.000 -0.116 0.000 0.986 483 F CB 0.930 39.783 39.000 -0.244 0.000 1.218 483 F HN 0.570 nan 8.300 nan 0.000 0.484 484 A N 1.155 124.048 122.820 0.121 0.000 2.404 484 A HA 0.326 4.646 4.320 -0.000 0.000 0.273 484 A C 1.060 178.777 177.584 0.221 0.000 1.144 484 A CA -0.206 51.909 52.037 0.130 0.000 0.806 484 A CB -0.188 18.834 19.000 0.037 0.000 1.080 484 A HN 0.910 nan 8.150 nan 0.000 0.509 485 T N 2.279 117.034 114.554 0.334 0.000 2.721 485 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 485 T C 1.450 176.377 174.700 0.378 0.000 1.038 485 T CA 2.423 64.790 62.100 0.445 0.000 1.145 485 T CB -0.154 68.960 68.868 0.411 0.000 0.858 485 T HN 0.814 nan 8.240 nan 0.000 0.459 486 E N 1.073 121.405 120.200 0.219 0.000 2.274 486 E HA 0.145 4.495 4.350 -0.000 0.000 0.194 486 E C 2.196 178.858 176.600 0.104 0.000 0.996 486 E CA 0.808 57.307 56.400 0.165 0.000 0.840 486 E CB -0.346 29.417 29.700 0.105 0.000 0.772 486 E HN 0.537 nan 8.360 nan 0.000 0.491 487 A N 0.367 123.209 122.820 0.038 0.000 2.123 487 A HA 0.125 4.444 4.320 -0.000 0.000 0.214 487 A C 0.945 178.380 177.584 -0.249 0.000 1.152 487 A CA 0.002 51.988 52.037 -0.085 0.000 0.728 487 A CB -0.127 18.812 19.000 -0.102 0.000 0.814 487 A HN 0.111 nan 8.150 nan 0.000 0.464 488 I N 1.139 121.591 120.570 -0.197 0.000 2.519 488 I HA 0.120 4.289 4.170 -0.000 0.000 0.287 488 I C -0.232 175.585 176.117 -0.499 0.000 1.047 488 I CA -0.500 60.511 61.300 -0.481 0.000 1.381 488 I CB 0.589 38.180 38.000 -0.682 0.000 1.417 488 I HN 0.204 nan 8.210 nan 0.000 0.540 489 H N 5.464 124.310 119.070 -0.373 0.000 2.872 489 H HA 0.152 4.708 4.556 -0.000 0.000 0.273 489 H C -0.797 174.375 175.328 -0.260 0.000 1.205 489 H CA -0.754 55.173 56.048 -0.201 0.000 1.342 489 H CB -0.153 29.550 29.762 -0.098 0.000 1.469 489 H HN 0.432 nan 8.280 nan 0.000 0.487 490 W N 4.294 125.688 121.300 0.157 0.000 2.215 490 W HA 0.291 4.950 4.660 -0.000 0.000 0.342 490 W C -1.469 175.104 176.519 0.090 0.000 1.237 490 W CA -1.605 55.822 57.345 0.136 0.000 1.283 490 W CB -0.077 29.445 29.460 0.104 0.000 1.131 490 W HN 0.419 nan 8.180 nan 0.000 0.606 491 P HA 0.074 nan 4.420 nan 0.000 0.275 491 P C -0.767 176.587 177.300 0.090 0.000 1.228 491 P CA -0.217 62.948 63.100 0.109 0.000 0.786 491 P CB 0.742 32.428 31.700 -0.024 0.000 0.927 492 E N 0.985 121.208 120.200 0.037 0.000 2.529 492 E HA 0.170 4.519 4.350 -0.000 0.000 0.259 492 E C 0.866 177.466 176.600 0.000 0.000 0.966 492 E CA 0.818 57.231 56.400 0.022 0.000 0.937 492 E CB -0.481 29.219 29.700 0.000 0.000 0.923 492 E HN 0.700 nan 8.360 nan 0.000 0.468 493 S N 1.279 116.980 115.700 0.002 0.000 3.405 493 S HA -0.159 4.311 4.470 -0.000 0.000 0.373 493 S C 0.052 174.630 174.600 -0.035 0.000 0.939 493 S CA 0.690 58.879 58.200 -0.019 0.000 1.295 493 S CB -1.396 nan 63.200 nan 0.000 0.919 493 S HN 0.330 nan 8.310 nan 0.000 0.535 494 V N 1.470 121.367 119.914 -0.028 0.000 2.607 494 V HA 0.517 4.636 4.120 -0.000 0.000 0.289 494 V C 0.531 176.592 176.094 -0.056 0.000 1.053 494 V CA -0.367 61.904 62.300 -0.049 0.000 0.996 494 V CB 1.507 33.335 31.823 0.007 0.000 0.995 494 V HN 0.736 nan 8.190 nan 0.000 0.476 495 D N 4.451 124.822 120.400 -0.048 0.000 2.533 495 D HA -0.024 4.616 4.640 -0.000 0.000 0.236 495 D C 1.138 177.393 176.300 -0.075 0.000 1.137 495 D CA 0.484 54.459 54.000 -0.043 0.000 0.867 495 D CB 0.883 41.690 40.800 0.011 0.000 1.170 495 D HN 0.647 nan 8.370 nan 0.000 0.474 496 E N 2.316 122.410 120.200 -0.177 0.000 2.204 496 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 496 E C 1.479 177.946 176.600 -0.222 0.000 0.989 496 E CA 0.975 57.223 56.400 -0.254 0.000 0.824 496 E CB -0.079 29.418 29.700 -0.337 0.000 0.756 496 E HN 0.642 nan 8.360 nan 0.000 0.477 497 H N 0.661 119.721 119.070 -0.017 0.000 2.372 497 H HA 0.075 4.631 4.556 -0.000 0.000 0.301 497 H C 1.968 177.313 175.328 0.028 0.000 1.065 497 H CA 0.853 56.900 56.048 -0.002 0.000 1.364 497 H CB 0.131 29.895 29.762 0.004 0.000 1.406 497 H HN 0.106 nan 8.280 nan 0.000 0.521 498 K N 0.867 121.375 120.400 0.180 0.000 2.211 498 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 498 K C 2.172 178.931 176.600 0.265 0.000 1.050 498 K CA 0.660 57.082 56.287 0.225 0.000 0.945 498 K CB 0.271 32.914 32.500 0.238 0.000 0.732 498 K HN 0.149 nan 8.250 nan 0.000 0.451 499 K N 1.181 121.668 120.400 0.145 0.000 2.062 499 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 499 K C 2.136 178.691 176.600 -0.076 0.000 1.051 499 K CA 1.046 57.301 56.287 -0.053 0.000 0.941 499 K CB -0.039 32.236 32.500 -0.375 0.000 0.719 499 K HN 0.074 nan 8.250 nan 0.000 0.440 500 A N 1.473 124.286 122.820 -0.011 0.000 1.898 500 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 500 A C 1.228 178.837 177.584 0.041 0.000 1.181 500 A CA 1.510 53.558 52.037 0.019 0.000 0.620 500 A CB -0.287 18.709 19.000 -0.007 0.000 0.819 500 A HN 0.397 nan 8.150 nan 0.000 0.442 501 N N -0.311 118.420 118.700 0.051 0.000 2.273 501 N HA 0.345 5.085 4.740 -0.000 0.000 0.231 501 N C 1.147 176.638 175.510 -0.031 0.000 1.134 501 N CA 0.659 53.732 53.050 0.037 0.000 0.856 501 N CB 0.237 38.754 38.487 0.050 0.000 1.068 501 N HN 0.411 nan 8.380 nan 0.000 0.510 502 A N 0.158 122.872 122.820 -0.176 0.000 1.948 502 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 502 A C 1.250 178.427 177.584 -0.677 0.000 1.177 502 A CA 1.197 52.848 52.037 -0.644 0.000 0.636 502 A CB -0.622 17.587 19.000 -1.318 0.000 0.815 502 A HN 0.300 nan 8.150 nan 0.000 0.449 503 F N -0.224 119.679 119.950 -0.079 0.000 2.693 503 F HA 0.446 4.973 4.527 -0.000 0.000 0.303 503 F C 1.321 177.118 175.800 -0.005 0.000 1.097 503 F CA -0.143 57.821 58.000 -0.061 0.000 1.330 503 F CB 0.019 39.016 39.000 -0.005 0.000 1.067 503 F HN 0.166 nan 8.300 nan 0.000 0.565 504 A N 0.877 123.772 122.820 0.126 0.000 2.545 504 A HA 0.412 4.732 4.320 -0.000 0.000 0.253 504 A C 1.384 179.019 177.584 0.086 0.000 1.074 504 A CA 1.037 53.133 52.037 0.099 0.000 0.760 504 A CB -0.745 18.294 19.000 0.064 0.000 1.005 504 A HN 0.833 nan 8.150 nan 0.000 0.506 505 G N 1.375 110.227 108.800 0.086 0.000 2.352 505 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.204 505 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.204 505 G C 0.704 175.653 174.900 0.082 0.000 1.004 505 G CA 0.658 45.802 45.100 0.073 0.000 0.648 505 G HN 2.034 nan 8.290 nan 0.000 0.491 506 S N 0.005 115.768 115.700 0.107 0.000 2.718 506 S HA 0.795 5.265 4.470 -0.000 0.000 0.292 506 S C 1.473 176.132 174.600 0.098 0.000 1.125 506 S CA 0.567 58.832 58.200 0.108 0.000 1.013 506 S CB 1.704 64.985 63.200 0.135 0.000 1.192 506 S HN 1.622 nan 8.310 nan 0.000 0.535 507 A N -0.365 122.510 122.820 0.092 0.000 2.251 507 A HA 0.415 4.735 4.320 -0.000 0.000 0.209 507 A C 0.579 178.206 177.584 0.072 0.000 1.187 507 A CA -0.146 51.940 52.037 0.082 0.000 0.823 507 A CB -0.787 18.268 19.000 0.091 0.000 0.846 507 A HN 0.663 nan 8.150 nan 0.000 0.486 508 L N 0.666 121.918 121.223 0.048 0.000 2.360 508 L HA 0.555 4.895 4.340 -0.000 0.000 0.271 508 L C 0.386 177.275 176.870 0.032 0.000 1.057 508 L CA -0.307 54.502 54.840 -0.051 0.000 0.803 508 L CB 1.781 43.595 42.059 -0.408 0.000 1.207 508 L HN 0.345 nan 8.230 nan 0.000 0.445 509 S N -0.278 115.456 115.700 0.057 0.000 2.643 509 S HA 0.734 5.204 4.470 -0.000 0.000 0.270 509 S C -1.308 173.477 174.600 0.307 0.000 1.166 509 S CA -0.976 57.352 58.200 0.212 0.000 0.815 509 S CB 2.055 65.330 63.200 0.125 0.000 1.139 509 S HN 0.839 nan 8.310 nan 0.000 0.472 510 H N -1.219 118.013 119.070 0.270 0.000 3.038 510 H HA 0.888 5.444 4.556 -0.001 0.000 0.362 510 H C -0.976 174.470 175.328 0.196 0.000 1.167 510 H CA -0.615 55.597 56.048 0.275 0.000 1.197 510 H CB 1.124 31.153 29.762 0.444 0.000 1.840 510 H HN 1.129 nan 8.280 nan 0.000 0.540 511 A N 1.940 124.864 122.820 0.174 0.000 2.566 511 A HA 0.860 5.179 4.320 -0.000 0.000 0.292 511 A C -0.021 177.644 177.584 0.134 0.000 1.112 511 A CA -0.638 51.443 52.037 0.074 0.000 0.707 511 A CB 1.046 20.063 19.000 0.028 0.000 1.302 511 A HN 1.332 nan 8.150 nan 0.000 0.409 512 A N 0.000 122.873 122.820 0.089 0.000 2.254 512 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 512 A CA 0.000 52.087 52.037 0.083 0.000 0.836 512 A CB 0.000 19.029 19.000 0.048 0.000 0.831 512 A HN 0.000 nan 8.150 nan 0.000 0.486