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 1qzm_1_A DATA FIRST_RESID 491 DATA SEQUENCE SGYTEDEKLN IAKRHLLPKQ IERNALKKGE LTVDDSAIIG IIRYYTREAG DATA SEQUENCE VRGLEREISK LCRKAVKQLL LDKSLKHIEI NGDNLHDYLG VQRF 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 491 S HA 0.000 nan 4.470 nan 0.000 0.327 491 S C 0.000 174.503 174.600 -0.161 0.000 1.055 491 S CA 0.000 58.139 58.200 -0.101 0.000 1.107 491 S CB 0.000 63.161 63.200 -0.066 0.000 0.593 492 G N 0.769 109.476 108.800 -0.155 0.000 2.664 492 G HA2 0.397 4.360 3.960 0.005 0.000 0.242 492 G HA3 0.397 4.360 3.960 0.005 0.000 0.242 492 G C -0.813 173.984 174.900 -0.173 0.000 1.225 492 G CA 0.059 45.026 45.100 -0.221 0.000 0.849 492 G HN 0.523 nan 8.290 nan 0.000 0.581 493 Y N 0.038 120.327 120.300 -0.018 0.000 2.683 493 Y HA 0.183 4.731 4.550 -0.004 0.000 0.340 493 Y C 1.845 177.735 175.900 -0.018 0.000 1.245 493 Y CA 0.167 58.258 58.100 -0.013 0.000 1.485 493 Y CB 0.149 38.603 38.460 -0.010 0.000 1.328 493 Y HN 0.656 nan 8.280 nan 0.000 0.603 494 T N -1.600 113.056 114.554 0.170 0.000 2.754 494 T HA 0.132 4.485 4.350 0.005 0.000 0.286 494 T C 0.988 175.731 174.700 0.071 0.000 0.997 494 T CA -0.548 61.602 62.100 0.083 0.000 0.982 494 T CB 0.717 69.617 68.868 0.055 0.000 1.027 494 T HN 0.728 nan 8.240 nan 0.000 0.529 495 E N -0.070 120.149 120.200 0.031 0.000 2.106 495 E HA -0.138 4.215 4.350 0.005 0.000 0.192 495 E C 1.653 178.256 176.600 0.005 0.000 0.984 495 E CA 1.178 57.585 56.400 0.013 0.000 0.806 495 E CB -0.138 29.560 29.700 -0.002 0.000 0.750 495 E HN 0.814 nan 8.360 nan 0.000 0.458 496 D N 0.683 121.089 120.400 0.010 0.000 2.117 496 D HA -0.168 4.475 4.640 0.005 0.000 0.197 496 D C 1.637 177.931 176.300 -0.010 0.000 0.987 496 D CA 1.120 55.120 54.000 0.000 0.000 0.829 496 D CB 0.170 40.973 40.800 0.006 0.000 0.961 496 D HN 0.133 nan 8.370 nan 0.000 0.460 497 E N -0.068 120.138 120.200 0.009 0.000 2.085 497 E HA -0.192 4.161 4.350 0.005 0.000 0.194 497 E C 2.082 178.604 176.600 -0.130 0.000 0.994 497 E CA 0.938 57.326 56.400 -0.020 0.000 0.801 497 E CB 0.058 29.812 29.700 0.089 0.000 0.743 497 E HN 0.269 nan 8.360 nan 0.000 0.453 498 K N 0.310 120.643 120.400 -0.113 0.000 2.147 498 K HA -0.144 4.179 4.320 0.005 0.000 0.205 498 K C 2.171 178.708 176.600 -0.105 0.000 1.049 498 K CA 0.688 56.881 56.287 -0.157 0.000 0.936 498 K CB -0.103 32.362 32.500 -0.059 0.000 0.722 498 K HN 0.057 nan 8.250 nan 0.000 0.446 499 L N 1.527 122.711 121.223 -0.064 0.000 2.093 499 L HA -0.118 4.225 4.340 0.005 0.000 0.208 499 L C 1.292 178.122 176.870 -0.067 0.000 1.085 499 L CA 1.763 56.573 54.840 -0.050 0.000 0.755 499 L CB -0.421 41.620 42.059 -0.030 0.000 0.904 499 L HN 0.140 nan 8.230 nan 0.000 0.435 500 N N -0.694 117.961 118.700 -0.075 0.000 2.216 500 N HA -0.091 4.652 4.740 0.005 0.000 0.183 500 N C 1.888 177.329 175.510 -0.116 0.000 1.017 500 N CA 1.250 54.249 53.050 -0.086 0.000 0.861 500 N CB -0.071 38.377 38.487 -0.064 0.000 0.986 500 N HN 0.361 nan 8.380 nan 0.000 0.428 501 I N 0.945 121.453 120.570 -0.104 0.000 2.315 501 I HA -0.189 3.984 4.170 0.005 0.000 0.248 501 I C 2.407 178.499 176.117 -0.042 0.000 1.117 501 I CA 0.510 61.791 61.300 -0.031 0.000 1.404 501 I CB -0.189 37.738 38.000 -0.123 0.000 1.071 501 I HN 0.149 nan 8.210 nan 0.000 0.419 502 A N 0.786 123.564 122.820 -0.070 0.000 1.898 502 A HA -0.201 4.122 4.320 0.005 0.000 0.216 502 A C 2.311 179.850 177.584 -0.075 0.000 1.181 502 A CA 1.500 53.506 52.037 -0.052 0.000 0.620 502 A CB -0.377 18.597 19.000 -0.044 0.000 0.819 502 A HN 0.277 nan 8.150 nan 0.000 0.442 503 K N -0.747 119.594 120.400 -0.099 0.000 2.057 503 K HA -0.066 4.257 4.320 0.005 0.000 0.206 503 K C 2.246 178.741 176.600 -0.174 0.000 1.050 503 K CA 1.334 57.554 56.287 -0.112 0.000 0.935 503 K CB -0.133 32.309 32.500 -0.097 0.000 0.715 503 K HN 0.344 nan 8.250 nan 0.000 0.439 504 R N -0.689 119.625 120.500 -0.309 0.000 2.173 504 R HA 0.016 4.359 4.340 0.005 0.000 0.208 504 R C 1.573 177.522 176.300 -0.585 0.000 1.035 504 R CA 0.839 56.631 56.100 -0.513 0.000 1.004 504 R CB 0.211 30.039 30.300 -0.786 0.000 0.917 504 R HN 0.390 nan 8.270 nan 0.000 0.462 505 H N -0.769 118.277 119.070 -0.041 0.000 2.067 505 H HA 0.154 4.712 4.556 0.004 0.000 0.220 505 H C 2.197 177.505 175.328 -0.034 0.000 0.883 505 H CA 0.045 56.071 56.048 -0.036 0.000 1.042 505 H CB -0.053 29.686 29.762 -0.039 0.000 1.305 505 H HN -0.044 nan 8.280 nan 0.000 0.430 506 L N 0.776 122.050 121.223 0.085 0.000 2.042 506 L HA -0.159 4.184 4.340 0.005 0.000 0.210 506 L C 2.504 179.380 176.870 0.010 0.000 1.076 506 L CA 1.109 55.972 54.840 0.039 0.000 0.749 506 L CB -0.385 41.683 42.059 0.016 0.000 0.893 506 L HN 0.094 nan 8.230 nan 0.000 0.432 507 L N 0.382 121.597 121.223 -0.013 0.000 2.068 507 L HA 0.028 4.371 4.340 0.005 0.000 0.204 507 L C -0.412 176.445 176.870 -0.022 0.000 1.076 507 L CA 1.657 56.482 54.840 -0.025 0.000 0.753 507 L CB -1.698 40.337 42.059 -0.039 0.000 0.910 507 L HN 0.006 nan 8.230 nan 0.000 0.439 508 P HA -0.256 nan 4.420 nan 0.000 0.215 508 P C 1.473 178.771 177.300 -0.003 0.000 1.157 508 P CA 1.858 64.948 63.100 -0.017 0.000 0.874 508 P CB -0.155 31.534 31.700 -0.019 0.000 0.790 509 K N -0.236 120.171 120.400 0.012 0.000 2.032 509 K HA -0.211 4.112 4.320 0.005 0.000 0.209 509 K C 2.094 178.697 176.600 0.006 0.000 1.048 509 K CA 1.471 57.767 56.287 0.015 0.000 0.927 509 K CB -0.422 32.094 32.500 0.027 0.000 0.712 509 K HN -0.008 nan 8.250 nan 0.000 0.441 510 Q N 0.456 120.258 119.800 0.002 0.000 2.230 510 Q HA -0.022 4.321 4.340 0.005 0.000 0.202 510 Q C 2.202 178.198 176.000 -0.007 0.000 0.963 510 Q CA 0.951 56.753 55.803 -0.002 0.000 0.866 510 Q CB -0.013 28.723 28.738 -0.004 0.000 0.931 510 Q HN 0.472 nan 8.270 nan 0.000 0.452 511 I N 0.653 121.215 120.570 -0.012 0.000 2.315 511 I HA -0.250 3.923 4.170 0.005 0.000 0.248 511 I C 2.230 178.341 176.117 -0.011 0.000 1.117 511 I CA 1.030 62.320 61.300 -0.016 0.000 1.404 511 I CB -0.023 37.963 38.000 -0.024 0.000 1.071 511 I HN 0.231 nan 8.210 nan 0.000 0.419 512 E N 0.500 120.696 120.200 -0.008 0.000 2.047 512 E HA -0.210 4.143 4.350 0.005 0.000 0.191 512 E C 2.325 178.924 176.600 -0.002 0.000 0.987 512 E CA 0.904 57.300 56.400 -0.005 0.000 0.799 512 E CB 0.025 29.723 29.700 -0.003 0.000 0.752 512 E HN 0.293 nan 8.360 nan 0.000 0.449 513 R N 0.250 120.750 120.500 -0.000 0.000 2.159 513 R HA -0.111 4.232 4.340 0.005 0.000 0.237 513 R C 0.832 177.133 176.300 0.003 0.000 1.131 513 R CA 1.337 57.438 56.100 0.002 0.000 0.982 513 R CB -0.110 30.192 30.300 0.004 0.000 0.868 513 R HN 0.108 nan 8.270 nan 0.000 0.453 514 N N -0.789 117.912 118.700 0.001 0.000 2.251 514 N HA 0.176 4.919 4.740 0.005 0.000 0.217 514 N C -0.445 175.067 175.510 0.003 0.000 1.124 514 N CA 0.483 53.535 53.050 0.003 0.000 0.843 514 N CB 1.386 39.875 38.487 0.002 0.000 1.024 514 N HN 0.131 nan 8.380 nan 0.000 0.501 515 A N 0.013 122.834 122.820 0.001 0.000 2.872 515 A HA -0.214 4.109 4.320 0.005 0.000 0.273 515 A C -0.254 177.330 177.584 0.000 0.000 1.442 515 A CA 0.606 52.644 52.037 0.001 0.000 0.801 515 A CB -2.253 16.749 19.000 0.004 0.000 1.031 515 A HN 0.311 nan 8.150 nan 0.000 0.582 516 L N -0.695 120.526 121.223 -0.003 0.000 2.322 516 L HA 0.599 4.942 4.340 0.005 0.000 0.279 516 L C 0.574 177.436 176.870 -0.013 0.000 1.036 516 L CA -0.926 53.911 54.840 -0.006 0.000 0.807 516 L CB 1.294 43.348 42.059 -0.009 0.000 1.226 516 L HN 0.214 nan 8.230 nan 0.000 0.433 517 K N 1.216 121.607 120.400 -0.015 0.000 2.090 517 K HA 0.235 4.558 4.320 0.005 0.000 0.249 517 K C 0.700 177.278 176.600 -0.037 0.000 0.995 517 K CA -0.614 55.660 56.287 -0.022 0.000 0.914 517 K CB 0.868 33.357 32.500 -0.018 0.000 1.057 517 K HN 0.148 nan 8.250 nan 0.000 0.462 518 K N 0.835 121.210 120.400 -0.041 0.000 2.066 518 K HA -0.181 4.142 4.320 0.005 0.000 0.221 518 K C 1.116 177.665 176.600 -0.086 0.000 1.056 518 K CA 2.355 58.609 56.287 -0.055 0.000 0.950 518 K CB -0.765 31.706 32.500 -0.049 0.000 0.726 518 K HN 0.831 nan 8.250 nan 0.000 0.456 519 G N -0.463 108.273 108.800 -0.107 0.000 3.605 519 G HA2 0.074 4.037 3.960 0.005 0.000 0.277 519 G HA3 0.074 4.037 3.960 0.005 0.000 0.277 519 G C 0.838 175.584 174.900 -0.256 0.000 1.093 519 G CA -0.255 44.728 45.100 -0.195 0.000 0.821 519 G HN 0.330 nan 8.290 nan 0.000 0.532 520 E N -0.765 119.359 120.200 -0.126 0.000 2.216 520 E HA 0.063 4.416 4.350 0.005 0.000 0.192 520 E C 0.076 176.700 176.600 0.040 0.000 0.988 520 E CA 0.238 56.612 56.400 -0.043 0.000 0.834 520 E CB 0.341 30.040 29.700 -0.002 0.000 0.772 520 E HN 0.331 nan 8.360 nan 0.000 0.479 521 L N 0.363 121.572 121.223 -0.024 0.000 2.406 521 L HA 0.311 4.654 4.340 0.005 0.000 0.272 521 L C -1.111 175.761 176.870 0.003 0.000 0.980 521 L CA -0.255 54.616 54.840 0.052 0.000 0.831 521 L CB 2.322 44.379 42.059 -0.004 0.000 1.253 521 L HN -0.308 nan 8.230 nan 0.000 0.406 522 T N 4.591 119.225 114.554 0.133 0.000 2.758 522 T HA 0.592 4.945 4.350 0.005 0.000 0.285 522 T C -0.703 174.009 174.700 0.020 0.000 0.981 522 T CA -0.312 61.836 62.100 0.081 0.000 0.965 522 T CB 1.244 70.233 68.868 0.201 0.000 0.927 522 T HN 0.350 nan 8.240 nan 0.000 0.448 523 V N 5.224 125.126 119.914 -0.020 0.000 2.313 523 V HA 0.289 4.412 4.120 0.005 0.000 0.278 523 V C 0.056 176.137 176.094 -0.022 0.000 1.017 523 V CA -1.169 61.105 62.300 -0.043 0.000 0.823 523 V CB 1.009 32.797 31.823 -0.059 0.000 1.010 523 V HN 0.946 nan 8.190 nan 0.000 0.443 524 D N 2.422 122.816 120.400 -0.010 0.000 2.411 524 D HA 0.119 4.762 4.640 0.005 0.000 0.251 524 D C 0.712 177.013 176.300 0.001 0.000 1.201 524 D CA -0.611 53.389 54.000 -0.001 0.000 0.996 524 D CB 0.763 41.569 40.800 0.010 0.000 1.101 524 D HN 0.276 nan 8.370 nan 0.000 0.504 525 D N -0.874 119.527 120.400 0.002 0.000 2.182 525 D HA -0.173 4.470 4.640 0.005 0.000 0.201 525 D C 1.958 178.271 176.300 0.021 0.000 0.986 525 D CA 1.917 55.919 54.000 0.004 0.000 0.847 525 D CB -0.423 40.378 40.800 0.002 0.000 0.942 525 D HN 0.497 nan 8.370 nan 0.000 0.467 526 S N 0.018 115.737 115.700 0.031 0.000 2.428 526 S HA 0.031 4.504 4.470 0.005 0.000 0.230 526 S C 2.080 176.723 174.600 0.071 0.000 1.014 526 S CA 0.868 59.099 58.200 0.053 0.000 0.957 526 S CB -0.078 63.155 63.200 0.055 0.000 0.784 526 S HN 0.218 nan 8.310 nan 0.000 0.499 527 A N 2.121 124.972 122.820 0.052 0.000 1.873 527 A HA 0.173 4.495 4.320 0.005 0.000 0.215 527 A C 2.174 179.794 177.584 0.059 0.000 1.186 527 A CA 1.275 53.346 52.037 0.057 0.000 0.616 527 A CB -0.826 18.180 19.000 0.010 0.000 0.823 527 A HN 0.560 nan 8.150 nan 0.000 0.442 528 I N 0.083 120.672 120.570 0.031 0.000 2.264 528 I HA -0.248 3.924 4.170 0.005 0.000 0.248 528 I C 2.145 178.292 176.117 0.050 0.000 1.111 528 I CA 0.831 62.147 61.300 0.028 0.000 1.382 528 I CB -0.252 37.749 38.000 0.002 0.000 1.060 528 I HN 0.259 nan 8.210 nan 0.000 0.418 529 I N 0.843 121.446 120.570 0.055 0.000 2.202 529 I HA -0.180 3.992 4.170 0.005 0.000 0.242 529 I C 2.753 178.924 176.117 0.090 0.000 1.091 529 I CA 1.788 63.119 61.300 0.052 0.000 1.368 529 I CB -1.980 36.049 38.000 0.048 0.000 1.058 529 I HN 0.248 nan 8.210 nan 0.000 0.410 530 G N 1.272 110.177 108.800 0.175 0.000 2.469 530 G HA2 -0.254 3.709 3.960 0.005 0.000 0.219 530 G HA3 -0.254 3.709 3.960 0.005 0.000 0.219 530 G C 1.822 176.955 174.900 0.388 0.000 1.150 530 G CA 0.791 46.099 45.100 0.347 0.000 0.763 530 G HN 0.363 nan 8.290 nan 0.000 0.561 531 I N 0.296 121.017 120.570 0.251 0.000 2.252 531 I HA -0.114 4.059 4.170 0.005 0.000 0.245 531 I C 2.672 178.929 176.117 0.233 0.000 1.102 531 I CA 0.679 62.140 61.300 0.269 0.000 1.385 531 I CB -0.195 37.865 38.000 0.100 0.000 1.064 531 I HN 0.157 nan 8.210 nan 0.000 0.414 532 I N 0.476 121.110 120.570 0.106 0.000 2.127 532 I HA -0.311 3.862 4.170 0.005 0.000 0.241 532 I C 2.668 178.759 176.117 -0.043 0.000 1.075 532 I CA 1.623 62.942 61.300 0.031 0.000 1.334 532 I CB -0.362 37.637 38.000 -0.002 0.000 1.040 532 I HN 0.130 nan 8.210 nan 0.000 0.405 533 R N -0.730 119.670 120.500 -0.166 0.000 2.148 533 R HA -0.104 4.239 4.340 0.005 0.000 0.223 533 R C 1.291 177.188 176.300 -0.672 0.000 1.088 533 R CA 1.209 56.990 56.100 -0.531 0.000 0.985 533 R CB -0.004 29.727 30.300 -0.948 0.000 0.880 533 R HN 0.398 nan 8.270 nan 0.000 0.451 534 Y N -3.233 117.149 120.300 0.137 0.000 2.471 534 Y HA 0.196 4.752 4.550 0.010 0.000 0.249 534 Y C 0.292 176.105 175.900 -0.145 0.000 1.116 534 Y CA -0.350 57.728 58.100 -0.036 0.000 1.240 534 Y CB 0.626 38.961 38.460 -0.208 0.000 1.251 534 Y HN -0.053 nan 8.280 nan 0.000 0.527 535 Y N -0.111 120.407 120.300 0.363 0.000 2.675 535 Y HA 0.315 4.867 4.550 0.003 0.000 0.248 535 Y C 0.609 176.789 175.900 0.467 0.000 1.161 535 Y CA -0.396 57.940 58.100 0.394 0.000 1.203 535 Y CB 0.787 39.389 38.460 0.238 0.000 1.262 535 Y HN -0.072 nan 8.280 nan 0.000 0.544 536 T N -1.882 112.901 114.554 0.382 0.000 2.864 536 T HA 0.662 5.015 4.350 0.005 0.000 0.299 536 T C -1.022 173.277 174.700 -0.669 0.000 1.166 536 T CA -1.097 61.016 62.100 0.021 0.000 1.007 536 T CB 2.834 71.714 68.868 0.021 0.000 1.219 536 T HN 0.132 nan 8.240 nan 0.000 0.506 537 R N 1.168 121.247 120.500 -0.703 0.000 2.797 537 R HA 0.454 4.797 4.340 0.005 0.000 0.274 537 R C -1.236 174.880 176.300 -0.307 0.000 1.652 537 R CA -0.303 55.382 56.100 -0.691 0.000 1.175 537 R CB 0.417 30.077 30.300 -1.065 0.000 1.283 537 R HN 0.994 nan 8.270 nan 0.000 0.513 538 E N 1.667 121.760 120.200 -0.179 0.000 2.401 538 E HA 0.416 4.769 4.350 0.005 0.000 0.280 538 E C -0.946 175.626 176.600 -0.047 0.000 1.039 538 E CA -0.804 55.543 56.400 -0.089 0.000 0.814 538 E CB 1.153 30.825 29.700 -0.047 0.000 1.275 538 E HN 0.226 nan 8.360 nan 0.000 0.448 539 A N 1.623 124.419 122.820 -0.040 0.000 2.030 539 A HA 0.341 4.664 4.320 0.005 0.000 0.215 539 A C 1.081 178.656 177.584 -0.016 0.000 1.164 539 A CA 1.359 53.364 52.037 -0.054 0.000 0.697 539 A CB -0.409 18.530 19.000 -0.101 0.000 0.827 539 A HN 0.590 nan 8.150 nan 0.000 0.457 540 G N -1.238 107.593 108.800 0.052 0.000 2.773 540 G HA2 0.399 4.362 3.960 0.005 0.000 0.186 540 G HA3 0.399 4.362 3.960 0.005 0.000 0.186 540 G C 0.494 175.570 174.900 0.294 0.000 1.411 540 G CA 0.714 45.955 45.100 0.235 0.000 1.054 540 G HN 0.793 nan 8.290 nan 0.000 0.579 541 V N -2.790 117.251 119.914 0.212 0.000 3.276 541 V HA 0.356 4.479 4.120 0.005 0.000 0.319 541 V C 1.769 177.900 176.094 0.062 0.000 1.476 541 V CA -0.148 62.208 62.300 0.092 0.000 1.097 541 V CB 0.056 31.880 31.823 0.001 0.000 0.988 541 V HN 0.523 nan 8.190 nan 0.000 0.473 542 R N 1.805 122.344 120.500 0.066 0.000 2.096 542 R HA 0.036 4.379 4.340 0.005 0.000 0.235 542 R C 2.364 178.695 176.300 0.052 0.000 1.127 542 R CA 1.763 57.893 56.100 0.050 0.000 0.968 542 R CB -0.493 29.835 30.300 0.046 0.000 0.861 542 R HN 0.607 nan 8.270 nan 0.000 0.440 543 G N 1.122 109.957 108.800 0.058 0.000 2.408 543 G HA2 -0.208 3.755 3.960 0.005 0.000 0.217 543 G HA3 -0.208 3.755 3.960 0.005 0.000 0.217 543 G C 1.413 176.359 174.900 0.076 0.000 1.150 543 G CA 0.060 45.206 45.100 0.077 0.000 0.776 543 G HN 0.142 nan 8.290 nan 0.000 0.542 544 L N 0.001 121.259 121.223 0.058 0.000 2.042 544 L HA -0.072 4.271 4.340 0.005 0.000 0.210 544 L C 2.790 179.682 176.870 0.035 0.000 1.076 544 L CA 1.712 56.581 54.840 0.048 0.000 0.749 544 L CB -0.244 41.830 42.059 0.026 0.000 0.893 544 L HN 0.344 nan 8.230 nan 0.000 0.432 545 E N -0.215 120.004 120.200 0.032 0.000 2.077 545 E HA -0.292 4.061 4.350 0.005 0.000 0.193 545 E C 2.267 178.884 176.600 0.027 0.000 0.989 545 E CA 1.109 57.524 56.400 0.025 0.000 0.800 545 E CB -0.007 29.708 29.700 0.025 0.000 0.746 545 E HN 0.377 nan 8.360 nan 0.000 0.452 546 R N 0.736 121.260 120.500 0.040 0.000 2.094 546 R HA -0.186 4.157 4.340 0.005 0.000 0.239 546 R C 1.908 178.230 176.300 0.037 0.000 1.137 546 R CA 1.836 57.962 56.100 0.043 0.000 0.943 546 R CB -0.171 30.166 30.300 0.061 0.000 0.850 546 R HN 0.107 nan 8.270 nan 0.000 0.433 547 E N 0.544 120.771 120.200 0.045 0.000 2.150 547 E HA -0.166 4.187 4.350 0.005 0.000 0.193 547 E C 2.174 178.766 176.600 -0.014 0.000 0.985 547 E CA 1.116 57.526 56.400 0.016 0.000 0.814 547 E CB -0.186 29.534 29.700 0.033 0.000 0.752 547 E HN 0.511 nan 8.360 nan 0.000 0.466 548 I N 0.907 121.474 120.570 -0.005 0.000 2.286 548 I HA -0.242 3.931 4.170 0.005 0.000 0.248 548 I C 2.673 178.779 176.117 -0.018 0.000 1.115 548 I CA 0.777 62.065 61.300 -0.020 0.000 1.392 548 I CB -0.177 37.815 38.000 -0.014 0.000 1.065 548 I HN 0.018 nan 8.210 nan 0.000 0.418 549 S N 0.684 116.383 115.700 -0.002 0.000 2.356 549 S HA -0.271 4.202 4.470 0.005 0.000 0.223 549 S C 2.125 176.728 174.600 0.004 0.000 1.032 549 S CA 1.889 60.091 58.200 0.003 0.000 1.005 549 S CB -0.162 63.045 63.200 0.012 0.000 0.867 549 S HN 0.338 nan 8.310 nan 0.000 0.449 550 K N 0.165 120.569 120.400 0.007 0.000 2.063 550 K HA -0.115 4.208 4.320 0.005 0.000 0.208 550 K C 2.061 178.669 176.600 0.013 0.000 1.048 550 K CA 1.378 57.673 56.287 0.013 0.000 0.928 550 K CB -0.383 32.126 32.500 0.015 0.000 0.713 550 K HN 0.289 nan 8.250 nan 0.000 0.442 551 L N 1.410 122.624 121.223 -0.015 0.000 1.990 551 L HA -0.243 4.100 4.340 0.005 0.000 0.213 551 L C 2.162 179.009 176.870 -0.038 0.000 1.072 551 L CA 1.817 56.633 54.840 -0.041 0.000 0.755 551 L CB -0.996 41.007 42.059 -0.094 0.000 0.889 551 L HN 0.394 nan 8.230 nan 0.000 0.432 552 C N -0.958 118.323 119.300 -0.033 0.000 2.435 552 C HA -0.104 4.359 4.460 0.005 0.000 0.279 552 C C 2.860 177.852 174.990 0.004 0.000 1.321 552 C CA 0.819 59.822 59.018 -0.025 0.000 1.752 552 C CB -1.130 26.598 27.740 -0.020 0.000 1.959 552 C HN 0.536 nan 8.230 nan 0.000 0.500 553 R N 1.233 121.743 120.500 0.016 0.000 2.075 553 R HA -0.098 4.245 4.340 0.005 0.000 0.232 553 R C 2.183 178.511 176.300 0.046 0.000 1.126 553 R CA 1.171 57.287 56.100 0.026 0.000 0.963 553 R CB -0.096 30.218 30.300 0.024 0.000 0.858 553 R HN 0.385 nan 8.270 nan 0.000 0.435 554 K N 0.234 120.679 120.400 0.075 0.000 2.057 554 K HA -0.082 4.241 4.320 0.005 0.000 0.207 554 K C 1.987 178.681 176.600 0.157 0.000 1.049 554 K CA 1.365 57.727 56.287 0.126 0.000 0.931 554 K CB -0.292 32.345 32.500 0.229 0.000 0.714 554 K HN 0.252 nan 8.250 nan 0.000 0.440 555 A N 1.103 123.997 122.820 0.124 0.000 1.930 555 A HA -0.104 4.219 4.320 0.005 0.000 0.217 555 A C 2.399 180.026 177.584 0.071 0.000 1.175 555 A CA 1.459 53.558 52.037 0.102 0.000 0.627 555 A CB -0.702 18.288 19.000 -0.017 0.000 0.815 555 A HN 0.112 nan 8.150 nan 0.000 0.443 556 V N 0.543 120.483 119.914 0.044 0.000 2.427 556 V HA -0.201 3.922 4.120 0.005 0.000 0.248 556 V C 2.228 178.343 176.094 0.036 0.000 1.051 556 V CA 2.384 64.704 62.300 0.033 0.000 1.048 556 V CB -0.536 31.299 31.823 0.021 0.000 0.666 556 V HN 0.546 nan 8.190 nan 0.000 0.456 557 K N -0.242 120.182 120.400 0.040 0.000 2.211 557 K HA -0.220 4.102 4.320 0.005 0.000 0.203 557 K C 2.011 178.631 176.600 0.033 0.000 1.050 557 K CA 1.693 57.999 56.287 0.031 0.000 0.945 557 K CB -0.497 32.019 32.500 0.026 0.000 0.732 557 K HN 0.636 nan 8.250 nan 0.000 0.451 558 Q N 1.056 120.889 119.800 0.054 0.000 2.050 558 Q HA -0.065 4.278 4.340 0.005 0.000 0.202 558 Q C 2.170 178.193 176.000 0.038 0.000 0.980 558 Q CA 1.037 56.870 55.803 0.051 0.000 0.840 558 Q CB -0.031 28.767 28.738 0.101 0.000 0.898 558 Q HN 0.253 nan 8.270 nan 0.000 0.424 559 L N 0.353 121.602 121.223 0.043 0.000 2.201 559 L HA -0.174 4.169 4.340 0.005 0.000 0.212 559 L C 2.281 179.165 176.870 0.023 0.000 1.105 559 L CA 0.539 55.399 54.840 0.033 0.000 0.775 559 L CB -0.266 41.813 42.059 0.035 0.000 0.913 559 L HN 0.286 nan 8.230 nan 0.000 0.440 560 L N -0.596 120.639 121.223 0.021 0.000 2.044 560 L HA -0.151 4.192 4.340 0.005 0.000 0.205 560 L C 1.881 178.758 176.870 0.011 0.000 1.075 560 L CA 0.993 55.842 54.840 0.015 0.000 0.747 560 L CB -0.244 41.823 42.059 0.013 0.000 0.903 560 L HN 0.211 nan 8.230 nan 0.000 0.435 561 L N -0.061 121.168 121.223 0.010 0.000 2.762 561 L HA 0.021 4.364 4.340 0.005 0.000 0.250 561 L C -0.389 176.483 176.870 0.004 0.000 1.160 561 L CA 0.254 55.097 54.840 0.005 0.000 0.951 561 L CB -0.414 41.646 42.059 0.001 0.000 1.148 561 L HN 0.219 nan 8.230 nan 0.000 0.424 562 D N -0.027 120.377 120.400 0.007 0.000 2.369 562 D HA -0.005 4.638 4.640 0.005 0.000 0.185 562 D C 0.345 176.651 176.300 0.010 0.000 1.253 562 D CA -0.200 53.804 54.000 0.006 0.000 1.107 562 D CB 0.725 41.527 40.800 0.004 0.000 1.588 562 D HN -0.155 nan 8.370 nan 0.000 0.561 563 K N 0.638 121.043 120.400 0.009 0.000 2.487 563 K HA 0.136 4.458 4.320 0.005 0.000 0.192 563 K C 1.151 177.757 176.600 0.011 0.000 1.027 563 K CA -0.052 56.242 56.287 0.011 0.000 1.054 563 K CB -0.028 32.477 32.500 0.009 0.000 0.824 563 K HN 0.138 nan 8.250 nan 0.000 0.510 564 S N 0.934 116.639 115.700 0.009 0.000 2.660 564 S HA 0.102 4.575 4.470 0.005 0.000 0.223 564 S C 0.666 175.272 174.600 0.010 0.000 0.963 564 S CA 0.132 58.337 58.200 0.008 0.000 0.932 564 S CB -0.136 63.066 63.200 0.004 0.000 0.775 564 S HN 0.206 nan 8.310 nan 0.000 0.531 565 L N 1.657 122.889 121.223 0.015 0.000 2.307 565 L HA 0.421 4.764 4.340 0.005 0.000 0.284 565 L C 0.759 177.649 176.870 0.033 0.000 1.023 565 L CA -0.507 54.345 54.840 0.019 0.000 0.810 565 L CB 1.514 43.586 42.059 0.022 0.000 1.231 565 L HN -0.082 nan 8.230 nan 0.000 0.423 566 K N 0.920 121.348 120.400 0.046 0.000 2.399 566 K HA 0.161 4.484 4.320 0.005 0.000 0.196 566 K C -0.209 176.470 176.600 0.131 0.000 1.103 566 K CA 0.306 56.634 56.287 0.068 0.000 0.986 566 K CB 0.379 32.916 32.500 0.062 0.000 0.952 566 K HN 0.587 nan 8.250 nan 0.000 0.541 567 H N -0.943 118.127 119.070 0.000 0.000 3.079 567 H HA 0.488 5.046 4.556 0.004 0.000 0.356 567 H C -1.610 173.716 175.328 -0.004 0.000 1.221 567 H CA -0.933 55.111 56.048 -0.006 0.000 1.185 567 H CB 0.655 30.411 29.762 -0.009 0.000 1.882 567 H HN -0.134 nan 8.280 nan 0.000 0.543 568 I N 3.262 123.904 120.570 0.121 0.000 2.433 568 I HA 0.292 4.465 4.170 0.005 0.000 0.292 568 I C -0.384 175.658 176.117 -0.125 0.000 1.001 568 I CA -0.559 60.693 61.300 -0.080 0.000 1.119 568 I CB 1.834 39.835 38.000 0.002 0.000 1.289 568 I HN 0.487 nan 8.210 nan 0.000 0.438 569 E N 7.316 127.368 120.200 -0.246 0.000 2.129 569 E HA 0.571 4.924 4.350 0.005 0.000 0.268 569 E C -1.045 175.491 176.600 -0.106 0.000 0.900 569 E CA -0.498 55.819 56.400 -0.138 0.000 0.755 569 E CB 2.322 31.910 29.700 -0.187 0.000 1.117 569 E HN 0.424 nan 8.360 nan 0.000 0.410 570 I N 3.092 123.596 120.570 -0.110 0.000 2.465 570 I HA 0.299 4.472 4.170 0.005 0.000 0.291 570 I C -0.268 175.819 176.117 -0.050 0.000 1.014 570 I CA -0.767 60.453 61.300 -0.133 0.000 1.093 570 I CB 1.497 39.316 38.000 -0.301 0.000 1.267 570 I HN 0.523 nan 8.210 nan 0.000 0.431 571 N N 2.707 121.402 118.700 -0.007 0.000 3.157 571 N HA 0.403 5.146 4.740 0.005 0.000 0.291 571 N C 0.774 176.323 175.510 0.064 0.000 1.515 571 N CA -0.594 52.471 53.050 0.025 0.000 0.807 571 N CB 0.385 38.889 38.487 0.029 0.000 1.672 571 N HN 0.441 nan 8.380 nan 0.000 0.592 572 G N -1.066 107.783 108.800 0.081 0.000 2.485 572 G HA2 -0.246 3.717 3.960 0.005 0.000 0.221 572 G HA3 -0.246 3.717 3.960 0.005 0.000 0.221 572 G C 0.333 175.319 174.900 0.144 0.000 1.115 572 G CA 1.055 46.229 45.100 0.122 0.000 0.751 572 G HN 0.713 nan 8.290 nan 0.000 0.567 573 D N 0.564 121.039 120.400 0.125 0.000 2.305 573 D HA -0.061 4.582 4.640 0.005 0.000 0.206 573 D C 1.572 177.998 176.300 0.209 0.000 0.974 573 D CA 0.808 54.899 54.000 0.151 0.000 0.871 573 D CB -0.045 40.815 40.800 0.100 0.000 0.947 573 D HN 0.518 nan 8.370 nan 0.000 0.516 574 N N 0.810 119.590 118.700 0.134 0.000 2.200 574 N HA -0.028 4.715 4.740 0.005 0.000 0.224 574 N C 1.490 177.032 175.510 0.054 0.000 1.179 574 N CA -0.217 52.854 53.050 0.035 0.000 0.877 574 N CB -0.083 38.444 38.487 0.067 0.000 1.072 574 N HN 0.032 nan 8.380 nan 0.000 0.519 575 L N 2.107 123.427 121.223 0.161 0.000 2.079 575 L HA -0.164 4.179 4.340 0.005 0.000 0.210 575 L C 2.279 179.239 176.870 0.149 0.000 1.081 575 L CA 1.906 56.840 54.840 0.157 0.000 0.752 575 L CB -0.846 41.310 42.059 0.162 0.000 0.896 575 L HN 0.413 nan 8.230 nan 0.000 0.433 576 H N -2.582 116.582 119.070 0.156 0.000 2.546 576 H HA -0.024 4.535 4.556 0.004 0.000 0.277 576 H C 1.038 176.412 175.328 0.076 0.000 1.004 576 H CA 0.929 57.074 56.048 0.162 0.000 1.231 576 H CB -0.661 29.199 29.762 0.164 0.000 1.382 576 H HN 0.395 nan 8.280 nan 0.000 0.580 577 D N 0.574 120.678 120.400 -0.494 0.000 2.269 577 D HA -0.090 4.552 4.640 0.005 0.000 0.208 577 D C 1.141 177.187 176.300 -0.424 0.000 0.963 577 D CA 0.780 54.509 54.000 -0.451 0.000 0.864 577 D CB -0.117 40.372 40.800 -0.518 0.000 0.936 577 D HN 0.483 nan 8.370 nan 0.000 0.505 578 Y N -0.253 119.970 120.300 -0.129 0.000 2.500 578 Y HA 0.235 4.788 4.550 0.005 0.000 0.284 578 Y C 2.147 177.995 175.900 -0.088 0.000 1.118 578 Y CA 0.251 58.294 58.100 -0.094 0.000 1.241 578 Y CB 0.252 38.654 38.460 -0.096 0.000 1.171 578 Y HN -0.157 nan 8.280 nan 0.000 0.540 579 L N -0.679 120.558 121.223 0.024 0.000 2.607 579 L HA 0.349 4.692 4.340 0.005 0.000 0.228 579 L C 0.959 177.881 176.870 0.087 0.000 1.123 579 L CA 0.304 55.093 54.840 -0.086 0.000 0.890 579 L CB -0.462 41.247 42.059 -0.582 0.000 1.103 579 L HN 0.363 nan 8.230 nan 0.000 0.468 580 G N 0.424 109.301 108.800 0.128 0.000 2.750 580 G HA2 -0.271 3.692 3.960 0.005 0.000 0.228 580 G HA3 -0.271 3.692 3.960 0.005 0.000 0.228 580 G C -0.278 174.807 174.900 0.309 0.000 1.367 580 G CA -0.457 44.752 45.100 0.181 0.000 0.871 580 G HN -0.104 nan 8.290 nan 0.000 0.560 581 V N 2.365 122.389 119.914 0.183 0.000 2.644 581 V HA 0.271 4.394 4.120 0.005 0.000 0.305 581 V C 1.594 177.711 176.094 0.038 0.000 1.053 581 V CA 1.369 63.725 62.300 0.094 0.000 1.186 581 V CB 0.862 32.695 31.823 0.017 0.000 0.895 581 V HN 1.076 nan 8.190 nan 0.000 0.490 582 Q N 6.059 125.780 119.800 -0.132 0.000 2.361 582 Q HA 0.073 4.416 4.340 0.005 0.000 0.276 582 Q C 0.776 176.558 176.000 -0.363 0.000 1.022 582 Q CA 0.075 55.578 55.803 -0.499 0.000 0.898 582 Q CB 0.787 29.260 28.738 -0.442 0.000 1.246 582 Q HN 0.742 nan 8.270 nan 0.000 0.410 583 R N 2.024 122.227 120.500 -0.495 0.000 2.064 583 R HA 0.155 4.498 4.340 0.005 0.000 0.221 583 R C -0.099 175.795 176.300 -0.677 0.000 1.136 583 R CA 0.838 56.577 56.100 -0.602 0.000 0.980 583 R CB 0.295 30.142 30.300 -0.755 0.000 0.876 583 R HN 0.646 nan 8.270 nan 0.000 0.437 584 F N 0.000 119.908 119.950 -0.070 0.000 2.286 584 F HA 0.000 4.532 4.527 0.008 0.000 0.279 584 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 584 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 584 F HN 0.000 nan 8.300 nan 0.000 0.574