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 2haz_1_A DATA FIRST_RESID 486 DATA SEQUENCE SHMDTPSSPS IDQVEPYSST AQVQFDEPEA TGGVPILKYK AEWRAVGEEV DATA SEQUENCE WHSKWYDAKE ASMEGIVTIV GLKPETTYAV RLAALNGKGL GEISAASEFK DATA SEQUENCE TQPV 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 486 S HA 0.000 nan 4.470 nan 0.000 0.327 486 S C 0.000 174.703 174.600 0.171 0.000 1.055 486 S CA 0.000 58.252 58.200 0.087 0.000 1.107 486 S CB 0.000 63.241 63.200 0.068 0.000 0.593 487 H N 1.032 120.102 119.070 -0.000 0.000 2.759 487 H HA 0.758 5.316 4.556 0.003 0.000 0.354 487 H C -0.554 174.775 175.328 0.000 0.000 1.074 487 H CA -0.573 55.475 56.048 -0.001 0.000 1.226 487 H CB 0.973 30.735 29.762 -0.001 0.000 1.648 487 H HN 0.275 nan 8.280 nan 0.000 0.529 488 M N 2.411 121.873 119.600 -0.231 0.000 2.240 488 M HA 0.230 4.712 4.480 0.003 0.000 0.333 488 M C 0.021 176.265 176.300 -0.094 0.000 1.110 488 M CA -0.261 54.952 55.300 -0.146 0.000 1.173 488 M CB 0.234 32.724 32.600 -0.183 0.000 1.458 488 M HN 0.626 nan 8.290 nan 0.000 0.458 489 D N -1.255 119.125 120.400 -0.033 0.000 2.592 489 D HA 0.640 5.282 4.640 0.003 0.000 0.259 489 D C -0.542 175.749 176.300 -0.014 0.000 1.144 489 D CA -0.884 53.113 54.000 -0.005 0.000 1.080 489 D CB -0.095 40.718 40.800 0.021 0.000 1.225 489 D HN 0.695 nan 8.370 nan 0.000 0.619 490 T N -3.495 111.059 114.554 0.000 0.000 2.802 490 T HA 0.417 4.769 4.350 0.003 0.000 0.305 490 T C -2.313 172.389 174.700 0.002 0.000 1.053 490 T CA -1.215 60.884 62.100 -0.001 0.000 1.058 490 T CB 0.292 69.165 68.868 0.008 0.000 0.988 490 T HN 0.164 nan 8.240 nan 0.000 0.539 491 P HA 0.190 nan 4.420 nan 0.000 0.270 491 P C 0.184 177.500 177.300 0.026 0.000 1.223 491 P CA -0.495 62.613 63.100 0.012 0.000 0.785 491 P CB 0.376 32.079 31.700 0.006 0.000 0.923 492 S N 0.391 116.114 115.700 0.037 0.000 2.641 492 S HA 0.330 4.802 4.470 0.003 0.000 0.261 492 S C 0.114 174.751 174.600 0.061 0.000 1.257 492 S CA -0.508 57.717 58.200 0.043 0.000 0.983 492 S CB -0.239 62.986 63.200 0.043 0.000 0.990 492 S HN 0.505 nan 8.310 nan 0.000 0.572 493 S N 0.680 116.417 115.700 0.062 0.000 2.565 493 S HA 0.508 4.980 4.470 0.003 0.000 0.276 493 S C -2.746 171.922 174.600 0.113 0.000 1.326 493 S CA -1.110 57.136 58.200 0.075 0.000 1.045 493 S CB -0.004 63.229 63.200 0.055 0.000 0.918 493 S HN 0.594 nan 8.310 nan 0.000 0.505 494 P HA 0.333 nan 4.420 nan 0.000 0.272 494 P C -0.706 176.682 177.300 0.147 0.000 1.240 494 P CA -0.525 62.699 63.100 0.207 0.000 0.791 494 P CB 0.478 32.316 31.700 0.232 0.000 0.978 495 S N 0.436 116.233 115.700 0.161 0.000 2.473 495 S HA 0.492 4.964 4.470 0.003 0.000 0.307 495 S C -0.048 174.631 174.600 0.131 0.000 1.094 495 S CA -0.532 57.735 58.200 0.112 0.000 1.070 495 S CB 0.181 63.427 63.200 0.077 0.000 1.019 495 S HN 0.228 nan 8.310 nan 0.000 0.480 496 I N 3.216 123.847 120.570 0.101 0.000 2.337 496 I HA 0.179 4.351 4.170 0.003 0.000 0.291 496 I C 0.391 176.543 176.117 0.058 0.000 1.046 496 I CA -0.346 61.009 61.300 0.092 0.000 1.324 496 I CB 1.015 39.062 38.000 0.079 0.000 1.409 496 I HN 0.577 nan 8.210 nan 0.000 0.494 497 D N 4.164 124.587 120.400 0.037 0.000 2.106 497 D HA -0.035 4.607 4.640 0.003 0.000 0.203 497 D C 0.499 176.801 176.300 0.003 0.000 0.977 497 D CA 1.282 55.287 54.000 0.009 0.000 0.844 497 D CB 0.271 41.060 40.800 -0.019 0.000 1.002 497 D HN 0.698 nan 8.370 nan 0.000 0.461 498 Q N -1.204 118.589 119.800 -0.012 0.000 2.575 498 Q HA 0.571 4.912 4.340 0.003 0.000 0.290 498 Q C -1.769 174.189 176.000 -0.070 0.000 0.963 498 Q CA -0.891 54.895 55.803 -0.027 0.000 0.783 498 Q CB 2.100 30.816 28.738 -0.037 0.000 1.467 498 Q HN -0.152 nan 8.270 nan 0.000 0.402 499 V N 1.028 120.877 119.914 -0.107 0.000 2.487 499 V HA 0.358 4.480 4.120 0.003 0.000 0.298 499 V C -1.032 174.896 176.094 -0.277 0.000 1.028 499 V CA -0.653 61.494 62.300 -0.255 0.000 0.860 499 V CB 1.511 33.083 31.823 -0.419 0.000 0.991 499 V HN 0.773 nan 8.190 nan 0.000 0.427 500 E N 6.822 126.838 120.200 -0.307 0.000 2.035 500 E HA 0.348 4.700 4.350 0.003 0.000 0.271 500 E C -2.612 173.672 176.600 -0.527 0.000 0.953 500 E CA -1.637 54.556 56.400 -0.345 0.000 0.777 500 E CB 1.496 31.047 29.700 -0.249 0.000 1.104 500 E HN 0.476 nan 8.360 nan 0.000 0.408 501 P HA 0.144 nan 4.420 nan 0.000 0.286 501 P C -1.081 175.799 177.300 -0.701 0.000 1.261 501 P CA -0.232 62.590 63.100 -0.463 0.000 0.821 501 P CB 1.058 32.686 31.700 -0.120 0.000 1.013 502 Y N -0.172 120.092 120.300 -0.059 0.000 3.263 502 Y HA 0.299 4.851 4.550 0.003 0.000 0.347 502 Y C 2.483 178.385 175.900 0.003 0.000 1.338 502 Y CA -0.106 57.977 58.100 -0.028 0.000 0.884 502 Y CB -0.608 37.825 38.460 -0.045 0.000 1.199 502 Y HN 0.185 nan 8.280 nan 0.000 0.852 503 S N -0.366 115.449 115.700 0.191 0.000 2.371 503 S HA -0.071 4.401 4.470 0.003 0.000 0.219 503 S C 1.410 176.061 174.600 0.085 0.000 1.040 503 S CA 1.313 59.579 58.200 0.111 0.000 0.958 503 S CB -0.354 62.898 63.200 0.086 0.000 0.860 503 S HN 0.591 nan 8.310 nan 0.000 0.487 504 S N 0.447 116.184 115.700 0.062 0.000 2.666 504 S HA 0.250 4.721 4.470 0.003 0.000 0.239 504 S C 0.322 174.901 174.600 -0.035 0.000 1.031 504 S CA -0.056 58.157 58.200 0.020 0.000 1.015 504 S CB 0.316 63.527 63.200 0.019 0.000 0.981 504 S HN 0.483 nan 8.310 nan 0.000 0.547 505 T N -1.338 113.209 114.554 -0.011 0.000 2.865 505 T HA 0.874 5.226 4.350 0.003 0.000 0.294 505 T C -0.992 173.668 174.700 -0.067 0.000 1.119 505 T CA -0.490 61.569 62.100 -0.067 0.000 1.007 505 T CB 1.621 70.471 68.868 -0.030 0.000 1.225 505 T HN 0.940 nan 8.240 nan 0.000 0.515 506 A N 1.298 124.003 122.820 -0.192 0.000 2.547 506 A HA 0.675 4.996 4.320 0.003 0.000 0.297 506 A C -1.295 176.119 177.584 -0.283 0.000 1.056 506 A CA -0.944 50.901 52.037 -0.319 0.000 0.688 506 A CB 1.747 20.309 19.000 -0.728 0.000 1.282 506 A HN 0.703 nan 8.150 nan 0.000 0.400 507 Q N 1.510 121.177 119.800 -0.221 0.000 2.331 507 Q HA 0.408 4.750 4.340 0.003 0.000 0.257 507 Q C -0.695 175.169 176.000 -0.227 0.000 0.957 507 Q CA -0.398 55.303 55.803 -0.169 0.000 0.923 507 Q CB 1.735 30.439 28.738 -0.055 0.000 1.212 507 Q HN 0.440 nan 8.270 nan 0.000 0.443 508 V N 3.657 123.442 119.914 -0.215 0.000 2.348 508 V HA 0.135 4.256 4.120 0.003 0.000 0.270 508 V C 0.315 176.387 176.094 -0.037 0.000 1.037 508 V CA -0.458 61.739 62.300 -0.172 0.000 0.872 508 V CB 0.922 32.626 31.823 -0.198 0.000 1.002 508 V HN 0.625 nan 8.190 nan 0.000 0.464 509 Q N 4.835 124.617 119.800 -0.029 0.000 2.279 509 Q HA 0.591 4.932 4.340 0.003 0.000 0.256 509 Q C -0.765 175.279 176.000 0.073 0.000 0.937 509 Q CA -0.166 55.635 55.803 -0.003 0.000 0.933 509 Q CB 1.574 30.279 28.738 -0.055 0.000 1.189 509 Q HN 0.775 nan 8.270 nan 0.000 0.417 510 F N -0.597 119.271 119.950 -0.136 0.000 2.626 510 F HA 0.552 5.080 4.527 0.003 0.000 0.311 510 F C -1.257 174.477 175.800 -0.109 0.000 1.088 510 F CA -1.308 56.617 58.000 -0.126 0.000 0.949 510 F CB 1.520 40.411 39.000 -0.183 0.000 1.322 510 F HN 0.202 nan 8.300 nan 0.000 0.461 511 D N 1.593 121.959 120.400 -0.057 0.000 2.168 511 D HA 0.260 4.901 4.640 0.003 0.000 0.246 511 D C -0.601 175.763 176.300 0.106 0.000 1.050 511 D CA -0.279 53.656 54.000 -0.107 0.000 0.857 511 D CB 1.858 42.654 40.800 -0.006 0.000 1.169 511 D HN 0.577 nan 8.370 nan 0.000 0.453 512 E N 1.519 121.746 120.200 0.045 0.000 2.436 512 E HA 0.119 4.471 4.350 0.003 0.000 0.262 512 E C -2.167 174.561 176.600 0.212 0.000 1.063 512 E CA -0.677 55.875 56.400 0.253 0.000 0.944 512 E CB -0.186 29.621 29.700 0.180 0.000 0.950 512 E HN 0.102 nan 8.360 nan 0.000 0.444 513 P HA -0.087 nan 4.420 nan 0.000 0.265 513 P C 0.330 177.690 177.300 0.100 0.000 1.187 513 P CA 0.205 63.397 63.100 0.154 0.000 0.766 513 P CB 0.576 32.358 31.700 0.137 0.000 0.820 514 E N 1.263 121.507 120.200 0.073 0.000 2.077 514 E HA -0.089 4.263 4.350 0.003 0.000 0.193 514 E C 0.596 177.222 176.600 0.044 0.000 0.989 514 E CA 1.189 57.620 56.400 0.051 0.000 0.800 514 E CB -0.075 29.649 29.700 0.040 0.000 0.746 514 E HN 0.507 nan 8.360 nan 0.000 0.452 515 A N 0.823 123.669 122.820 0.044 0.000 2.318 515 A HA 0.325 4.647 4.320 0.003 0.000 0.317 515 A C 0.967 178.571 177.584 0.034 0.000 1.159 515 A CA -0.226 51.831 52.037 0.033 0.000 0.799 515 A CB 0.863 19.878 19.000 0.025 0.000 1.194 515 A HN 0.105 nan 8.150 nan 0.000 0.479 516 T N -0.571 113.999 114.554 0.026 0.000 3.007 516 T HA 0.276 4.628 4.350 0.003 0.000 0.270 516 T C 1.543 176.244 174.700 0.001 0.000 1.107 516 T CA 1.394 63.503 62.100 0.015 0.000 1.118 516 T CB -0.144 68.729 68.868 0.009 0.000 0.889 516 T HN 2.382 nan 8.240 nan 0.000 0.506 517 G N 0.425 109.227 108.800 0.004 0.000 2.241 517 G HA2 0.030 3.992 3.960 0.003 0.000 0.244 517 G HA3 0.030 3.992 3.960 0.003 0.000 0.244 517 G C 1.046 175.937 174.900 -0.016 0.000 0.998 517 G CA 0.392 45.490 45.100 -0.004 0.000 0.621 517 G HN 1.749 nan 8.290 nan 0.000 0.519 518 G N -2.242 106.547 108.800 -0.018 0.000 2.624 518 G HA2 0.326 4.288 3.960 0.003 0.000 0.190 518 G HA3 0.326 4.288 3.960 0.003 0.000 0.190 518 G C 0.550 175.430 174.900 -0.034 0.000 1.008 518 G CA 1.118 46.202 45.100 -0.026 0.000 0.731 518 G HN 2.200 nan 8.290 nan 0.000 0.478 519 V N -1.425 118.466 119.914 -0.039 0.000 2.914 519 V HA 0.905 5.027 4.120 0.003 0.000 0.314 519 V C -2.535 173.541 176.094 -0.030 0.000 1.084 519 V CA -2.669 59.607 62.300 -0.039 0.000 0.963 519 V CB 2.115 33.905 31.823 -0.056 0.000 1.025 519 V HN 0.128 nan 8.190 nan 0.000 0.432 520 P HA 0.186 nan 4.420 nan 0.000 0.268 520 P C -0.279 177.001 177.300 -0.034 0.000 1.205 520 P CA -0.028 63.061 63.100 -0.018 0.000 0.771 520 P CB 0.481 32.174 31.700 -0.013 0.000 0.858 521 I N 3.522 124.070 120.570 -0.035 0.000 2.683 521 I HA -0.033 4.139 4.170 0.003 0.000 0.286 521 I C 1.807 177.874 176.117 -0.082 0.000 1.175 521 I CA 0.371 61.616 61.300 -0.093 0.000 1.429 521 I CB -0.473 37.445 38.000 -0.136 0.000 1.371 521 I HN 0.402 nan 8.210 nan 0.000 0.569 522 L N 5.134 126.293 121.223 -0.107 0.000 2.362 522 L HA 0.209 4.551 4.340 0.003 0.000 0.204 522 L C 0.841 177.682 176.870 -0.049 0.000 1.060 522 L CA 0.541 55.340 54.840 -0.069 0.000 0.827 522 L CB 0.029 42.039 42.059 -0.082 0.000 1.027 522 L HN 0.565 nan 8.230 nan 0.000 0.474 523 K N -1.222 119.129 120.400 -0.081 0.000 2.533 523 K HA 0.472 4.794 4.320 0.003 0.000 0.272 523 K C -1.854 174.718 176.600 -0.047 0.000 0.985 523 K CA -0.708 55.614 56.287 0.058 0.000 0.876 523 K CB 2.547 35.129 32.500 0.136 0.000 1.452 523 K HN -0.306 nan 8.250 nan 0.000 0.439 524 Y N 0.767 121.244 120.300 0.294 0.000 2.446 524 Y HA 0.374 4.925 4.550 0.002 0.000 0.338 524 Y C -0.076 175.997 175.900 0.287 0.000 1.055 524 Y CA -0.565 57.659 58.100 0.206 0.000 1.101 524 Y CB 1.864 40.311 38.460 -0.021 0.000 1.221 524 Y HN 0.239 nan 8.280 nan 0.000 0.460 525 K N 2.006 122.525 120.400 0.199 0.000 2.358 525 K HA 0.798 5.120 4.320 0.003 0.000 0.260 525 K C -1.315 175.284 176.600 -0.002 0.000 0.956 525 K CA -0.628 55.571 56.287 -0.146 0.000 0.834 525 K CB 0.940 33.037 32.500 -0.671 0.000 1.102 525 K HN 0.800 nan 8.250 nan 0.000 0.431 526 A N 4.401 127.322 122.820 0.168 0.000 2.290 526 A HA 0.368 4.690 4.320 0.003 0.000 0.310 526 A C -0.927 176.805 177.584 0.248 0.000 1.202 526 A CA -0.568 51.616 52.037 0.245 0.000 0.837 526 A CB 0.546 19.788 19.000 0.404 0.000 1.139 526 A HN 0.826 nan 8.150 nan 0.000 0.509 527 E N 1.268 121.588 120.200 0.200 0.000 2.187 527 E HA 0.517 4.869 4.350 0.003 0.000 0.268 527 E C -1.323 175.673 176.600 0.660 0.000 0.896 527 E CA -0.335 56.166 56.400 0.169 0.000 0.766 527 E CB 1.697 31.256 29.700 -0.236 0.000 1.142 527 E HN 0.730 nan 8.360 nan 0.000 0.408 528 W N 1.704 123.362 121.300 0.597 0.000 3.033 528 W HA 0.661 5.322 4.660 0.003 0.000 0.336 528 W C -1.080 175.652 176.519 0.356 0.000 1.173 528 W CA -1.121 56.541 57.345 0.530 0.000 1.185 528 W CB 0.965 30.641 29.460 0.360 0.000 1.425 528 W HN 0.495 nan 8.180 nan 0.000 0.536 529 R N 1.607 122.238 120.500 0.218 0.000 2.643 529 R HA 0.792 5.134 4.340 0.003 0.000 0.269 529 R C -1.151 175.141 176.300 -0.013 0.000 1.037 529 R CA -1.012 55.054 56.100 -0.057 0.000 0.894 529 R CB 1.376 31.161 30.300 -0.858 0.000 1.238 529 R HN 0.871 nan 8.270 nan 0.000 0.459 530 A N 2.651 125.391 122.820 -0.134 0.000 2.492 530 A HA 0.317 4.639 4.320 0.003 0.000 0.254 530 A C 0.383 177.739 177.584 -0.380 0.000 1.091 530 A CA -0.461 51.230 52.037 -0.577 0.000 0.768 530 A CB 0.296 18.965 19.000 -0.552 0.000 1.028 530 A HN 0.505 nan 8.150 nan 0.000 0.498 531 V N 3.097 122.792 119.914 -0.365 0.000 2.617 531 V HA 0.345 4.467 4.120 0.003 0.000 0.304 531 V C 1.697 177.664 176.094 -0.212 0.000 1.040 531 V CA 1.936 64.085 62.300 -0.251 0.000 1.149 531 V CB 0.100 31.802 31.823 -0.202 0.000 0.914 531 V HN 1.902 nan 8.190 nan 0.000 0.487 532 G N 3.682 112.376 108.800 -0.176 0.000 2.258 532 G HA2 -0.186 3.776 3.960 0.003 0.000 0.233 532 G HA3 -0.186 3.776 3.960 0.003 0.000 0.233 532 G C 0.084 174.897 174.900 -0.145 0.000 1.006 532 G CA 0.147 45.163 45.100 -0.140 0.000 0.620 532 G HN 0.652 nan 8.290 nan 0.000 0.511 533 E N 0.254 120.342 120.200 -0.188 0.000 2.250 533 E HA 0.518 4.870 4.350 0.003 0.000 0.269 533 E C 0.695 177.155 176.600 -0.233 0.000 1.018 533 E CA -0.365 55.926 56.400 -0.182 0.000 0.873 533 E CB 1.122 30.719 29.700 -0.172 0.000 1.134 533 E HN 0.472 nan 8.360 nan 0.000 0.403 534 E N 0.301 120.386 120.200 -0.191 0.000 2.216 534 E HA 0.019 4.371 4.350 0.003 0.000 0.192 534 E C 0.115 176.563 176.600 -0.253 0.000 0.973 534 E CA 0.170 56.457 56.400 -0.188 0.000 0.851 534 E CB 0.438 30.082 29.700 -0.095 0.000 0.804 534 E HN 0.144 nan 8.360 nan 0.000 0.477 535 V N 2.222 121.982 119.914 -0.257 0.000 2.508 535 V HA -0.014 4.108 4.120 0.003 0.000 0.281 535 V C -0.459 175.329 176.094 -0.511 0.000 1.041 535 V CA -0.010 62.118 62.300 -0.285 0.000 1.016 535 V CB -0.085 31.595 31.823 -0.239 0.000 0.984 535 V HN 0.155 nan 8.190 nan 0.000 0.478 536 W N 4.051 125.107 121.300 -0.405 0.000 2.376 536 W HA 0.475 5.135 4.660 0.001 0.000 0.322 536 W C 0.463 176.545 176.519 -0.728 0.000 1.160 536 W CA -0.343 56.717 57.345 -0.474 0.000 1.218 536 W CB 0.645 29.939 29.460 -0.277 0.000 1.205 536 W HN 0.546 nan 8.180 nan 0.000 0.559 537 H N 1.399 120.265 119.070 -0.339 0.000 2.499 537 H HA 0.559 5.118 4.556 0.004 0.000 0.340 537 H C -0.161 174.551 175.328 -1.026 0.000 1.148 537 H CA -0.586 55.007 56.048 -0.759 0.000 1.215 537 H CB 1.867 30.906 29.762 -1.206 0.000 1.529 537 H HN 0.357 nan 8.280 nan 0.000 0.510 538 S N 1.980 117.294 115.700 -0.643 0.000 2.556 538 S HA 0.618 5.090 4.470 0.003 0.000 0.271 538 S C -0.869 173.569 174.600 -0.271 0.000 1.135 538 S CA -1.044 56.871 58.200 -0.474 0.000 0.858 538 S CB 3.315 66.297 63.200 -0.363 0.000 1.114 538 S HN 0.691 nan 8.310 nan 0.000 0.468 539 K N 1.077 121.403 120.400 -0.123 0.000 2.542 539 K HA 0.447 4.769 4.320 0.003 0.000 0.259 539 K C -1.923 174.490 176.600 -0.312 0.000 0.932 539 K CA -0.652 55.561 56.287 -0.122 0.000 0.820 539 K CB 1.410 33.966 32.500 0.093 0.000 1.345 539 K HN 0.755 nan 8.250 nan 0.000 0.432 540 W N 2.555 123.735 121.300 -0.201 0.000 2.313 540 W HA 0.403 5.065 4.660 0.003 0.000 0.328 540 W C -0.568 175.690 176.519 -0.435 0.000 1.197 540 W CA -0.232 57.020 57.345 -0.155 0.000 1.235 540 W CB 0.731 30.147 29.460 -0.074 0.000 1.158 540 W HN 0.370 nan 8.180 nan 0.000 0.578 541 Y N 1.292 121.817 120.300 0.376 0.000 2.457 541 Y HA 0.176 4.727 4.550 0.003 0.000 0.343 541 Y C 0.040 176.102 175.900 0.269 0.000 0.994 541 Y CA -1.448 56.809 58.100 0.262 0.000 1.031 541 Y CB 1.197 39.776 38.460 0.198 0.000 1.246 541 Y HN 0.241 nan 8.280 nan 0.000 0.449 542 D N 1.630 122.230 120.400 0.333 0.000 2.455 542 D HA 0.098 4.740 4.640 0.003 0.000 0.241 542 D C 0.842 177.335 176.300 0.321 0.000 1.138 542 D CA 0.393 54.542 54.000 0.247 0.000 0.877 542 D CB 1.694 42.597 40.800 0.171 0.000 1.187 542 D HN 0.818 nan 8.370 nan 0.000 0.451 543 A N 3.689 126.673 122.820 0.273 0.000 1.930 543 A HA -0.204 4.118 4.320 0.003 0.000 0.217 543 A C 1.998 179.768 177.584 0.309 0.000 1.175 543 A CA 1.267 53.520 52.037 0.360 0.000 0.627 543 A CB -0.252 18.844 19.000 0.159 0.000 0.815 543 A HN 0.573 nan 8.150 nan 0.000 0.443 544 K N -0.401 120.115 120.400 0.192 0.000 2.002 544 K HA -0.202 4.119 4.320 0.003 0.000 0.209 544 K C 1.918 178.601 176.600 0.137 0.000 1.048 544 K CA 1.859 58.231 56.287 0.141 0.000 0.930 544 K CB -0.144 32.412 32.500 0.094 0.000 0.714 544 K HN 0.432 nan 8.250 nan 0.000 0.438 545 E N 0.132 120.418 120.200 0.143 0.000 2.150 545 E HA -0.111 4.241 4.350 0.003 0.000 0.193 545 E C 1.702 178.380 176.600 0.130 0.000 0.985 545 E CA 1.166 57.638 56.400 0.119 0.000 0.814 545 E CB -0.111 29.661 29.700 0.119 0.000 0.752 545 E HN 0.414 nan 8.360 nan 0.000 0.466 546 A N 0.700 123.641 122.820 0.202 0.000 1.898 546 A HA -0.185 4.137 4.320 0.003 0.000 0.216 546 A C 2.302 179.982 177.584 0.160 0.000 1.181 546 A CA 1.927 54.101 52.037 0.227 0.000 0.620 546 A CB -0.750 18.414 19.000 0.274 0.000 0.819 546 A HN 0.343 nan 8.150 nan 0.000 0.442 547 S N -1.486 114.319 115.700 0.175 0.000 2.428 547 S HA -0.017 4.455 4.470 0.003 0.000 0.230 547 S C 2.124 176.695 174.600 -0.049 0.000 1.014 547 S CA 1.874 60.089 58.200 0.024 0.000 0.957 547 S CB -0.567 62.723 63.200 0.150 0.000 0.784 547 S HN 0.823 nan 8.310 nan 0.000 0.499 548 M N 1.213 120.817 119.600 0.007 0.000 2.193 548 M HA 0.284 4.765 4.480 0.003 0.000 0.265 548 M C 2.258 178.536 176.300 -0.037 0.000 1.071 548 M CA 2.205 57.499 55.300 -0.010 0.000 1.140 548 M CB -1.795 30.816 32.600 0.018 0.000 1.369 548 M HN 0.491 nan 8.290 nan 0.000 0.423 549 E N -0.278 119.906 120.200 -0.026 0.000 2.216 549 E HA 0.226 4.578 4.350 0.003 0.000 0.192 549 E C 1.524 178.067 176.600 -0.095 0.000 0.988 549 E CA 1.494 57.870 56.400 -0.039 0.000 0.834 549 E CB -0.209 29.487 29.700 -0.006 0.000 0.772 549 E HN 0.952 nan 8.360 nan 0.000 0.479 550 G N 0.253 108.949 108.800 -0.174 0.000 2.179 550 G HA2 -0.277 3.685 3.960 0.003 0.000 0.260 550 G HA3 -0.277 3.685 3.960 0.003 0.000 0.260 550 G C 0.364 175.097 174.900 -0.278 0.000 0.977 550 G CA 0.566 45.452 45.100 -0.356 0.000 0.641 550 G HN 0.428 nan 8.290 nan 0.000 0.533 551 I N -2.356 118.192 120.570 -0.036 0.000 2.934 551 I HA 0.896 5.067 4.170 0.003 0.000 0.306 551 I C -0.029 176.120 176.117 0.053 0.000 1.110 551 I CA -1.538 59.801 61.300 0.064 0.000 1.019 551 I CB 2.473 40.456 38.000 -0.029 0.000 1.227 551 I HN 0.467 nan 8.210 nan 0.000 0.434 552 V N 0.069 119.895 119.914 -0.147 0.000 2.823 552 V HA 0.682 4.803 4.120 0.003 0.000 0.312 552 V C -0.303 175.571 176.094 -0.366 0.000 1.072 552 V CA -0.278 61.740 62.300 -0.469 0.000 0.937 552 V CB 1.501 32.645 31.823 -1.131 0.000 1.013 552 V HN 0.857 nan 8.190 nan 0.000 0.430 553 T N 6.248 120.652 114.554 -0.250 0.000 2.756 553 T HA 0.616 4.968 4.350 0.003 0.000 0.290 553 T C 0.086 174.722 174.700 -0.106 0.000 0.985 553 T CA -0.157 61.862 62.100 -0.135 0.000 0.955 553 T CB 0.652 69.502 68.868 -0.030 0.000 0.930 553 T HN 0.907 nan 8.240 nan 0.000 0.451 554 I N 1.794 122.187 120.570 -0.295 0.000 2.499 554 I HA 0.833 5.005 4.170 0.003 0.000 0.296 554 I C -0.002 175.853 176.117 -0.436 0.000 0.992 554 I CA -1.065 59.917 61.300 -0.530 0.000 1.297 554 I CB 1.145 38.511 38.000 -1.057 0.000 1.410 554 I HN 0.392 nan 8.210 nan 0.000 0.507 555 V N 0.990 120.666 119.914 -0.396 0.000 3.156 555 V HA 0.893 5.015 4.120 0.003 0.000 0.311 555 V C 0.723 176.756 176.094 -0.103 0.000 1.208 555 V CA -0.239 61.961 62.300 -0.168 0.000 1.063 555 V CB 0.781 32.589 31.823 -0.025 0.000 1.098 555 V HN 1.342 nan 8.190 nan 0.000 0.452 556 G N 0.464 109.247 108.800 -0.028 0.000 2.225 556 G HA2 -0.188 3.774 3.960 0.003 0.000 0.267 556 G HA3 -0.188 3.774 3.960 0.003 0.000 0.267 556 G C -0.229 174.677 174.900 0.009 0.000 1.024 556 G CA 0.748 45.862 45.100 0.023 0.000 0.784 556 G HN 0.980 nan 8.290 nan 0.000 0.507 557 L N -0.790 120.394 121.223 -0.065 0.000 2.421 557 L HA 0.501 4.843 4.340 0.003 0.000 0.263 557 L C 0.944 177.861 176.870 0.078 0.000 1.122 557 L CA -0.701 54.097 54.840 -0.071 0.000 0.804 557 L CB 0.719 42.605 42.059 -0.289 0.000 1.150 557 L HN 0.008 nan 8.230 nan 0.000 0.457 558 K N 1.627 122.159 120.400 0.220 0.000 2.130 558 K HA 0.408 4.730 4.320 0.003 0.000 0.268 558 K C -2.427 174.279 176.600 0.177 0.000 0.983 558 K CA -1.828 54.564 56.287 0.175 0.000 0.893 558 K CB 1.131 33.731 32.500 0.166 0.000 1.066 558 K HN 0.204 nan 8.250 nan 0.000 0.450 559 P HA -0.039 nan 4.420 nan 0.000 0.270 559 P C -0.738 176.614 177.300 0.087 0.000 1.223 559 P CA 0.129 63.287 63.100 0.097 0.000 0.785 559 P CB 0.304 32.043 31.700 0.066 0.000 0.923 560 E N -2.023 118.223 120.200 0.078 0.000 2.440 560 E HA -0.184 4.168 4.350 0.003 0.000 0.246 560 E C -0.702 175.913 176.600 0.024 0.000 1.165 560 E CA 0.795 57.223 56.400 0.047 0.000 0.726 560 E CB -1.697 28.019 29.700 0.026 0.000 1.271 560 E HN 0.425 nan 8.360 nan 0.000 0.397 561 T N 0.246 114.830 114.554 0.050 0.000 2.861 561 T HA 0.321 4.673 4.350 0.003 0.000 0.287 561 T C -0.082 174.539 174.700 -0.132 0.000 1.003 561 T CA -0.632 61.427 62.100 -0.067 0.000 0.977 561 T CB 1.807 70.613 68.868 -0.103 0.000 0.996 561 T HN -0.080 nan 8.240 nan 0.000 0.448 562 T N 3.592 117.991 114.554 -0.259 0.000 2.780 562 T HA 0.457 4.809 4.350 0.003 0.000 0.294 562 T C -0.826 173.560 174.700 -0.525 0.000 0.949 562 T CA -0.111 61.816 62.100 -0.289 0.000 1.074 562 T CB 0.036 68.785 68.868 -0.197 0.000 0.910 562 T HN 0.394 nan 8.240 nan 0.000 0.501 563 Y N 0.595 120.543 120.300 -0.587 0.000 2.524 563 Y HA 0.607 5.158 4.550 0.003 0.000 0.344 563 Y C 0.245 175.874 175.900 -0.453 0.000 1.012 563 Y CA -1.330 56.435 58.100 -0.558 0.000 1.068 563 Y CB 1.620 39.642 38.460 -0.732 0.000 1.249 563 Y HN 0.730 nan 8.280 nan 0.000 0.468 564 A N 1.739 124.547 122.820 -0.021 0.000 2.305 564 A HA 0.728 5.050 4.320 0.003 0.000 0.322 564 A C -1.364 176.445 177.584 0.376 0.000 1.187 564 A CA -0.670 51.444 52.037 0.128 0.000 0.825 564 A CB 1.141 20.192 19.000 0.086 0.000 1.164 564 A HN 0.562 nan 8.150 nan 0.000 0.498 565 V N 3.713 123.902 119.914 0.458 0.000 2.823 565 V HA 0.883 5.005 4.120 0.003 0.000 0.312 565 V C -0.598 175.715 176.094 0.365 0.000 1.072 565 V CA -0.706 61.911 62.300 0.529 0.000 0.937 565 V CB 1.912 34.049 31.823 0.522 0.000 1.013 565 V HN 1.182 nan 8.190 nan 0.000 0.430 566 R N 5.381 126.059 120.500 0.297 0.000 2.799 566 R HA 0.764 5.106 4.340 0.003 0.000 0.270 566 R C -2.209 174.122 176.300 0.052 0.000 1.010 566 R CA -0.973 55.202 56.100 0.125 0.000 0.916 566 R CB 2.125 32.452 30.300 0.044 0.000 1.228 566 R HN 0.606 nan 8.270 nan 0.000 0.469 567 L N 0.713 121.937 121.223 0.002 0.000 2.401 567 L HA 0.820 5.162 4.340 0.003 0.000 0.266 567 L C -0.877 175.994 176.870 0.002 0.000 0.991 567 L CA -1.043 53.778 54.840 -0.032 0.000 0.818 567 L CB 2.319 44.300 42.059 -0.129 0.000 1.321 567 L HN 0.981 nan 8.230 nan 0.000 0.413 568 A N 1.828 124.664 122.820 0.026 0.000 2.435 568 A HA 0.901 5.223 4.320 0.003 0.000 0.304 568 A C -0.847 176.800 177.584 0.105 0.000 1.064 568 A CA -0.483 51.582 52.037 0.048 0.000 0.727 568 A CB 1.832 20.822 19.000 -0.018 0.000 1.284 568 A HN 0.726 nan 8.150 nan 0.000 0.415 569 A N 0.902 123.750 122.820 0.047 0.000 2.310 569 A HA 0.652 4.974 4.320 0.003 0.000 0.299 569 A C -0.656 176.887 177.584 -0.069 0.000 1.147 569 A CA -0.347 51.590 52.037 -0.167 0.000 0.818 569 A CB 0.485 19.372 19.000 -0.189 0.000 1.096 569 A HN 1.485 nan 8.150 nan 0.000 0.495 570 L N 3.198 124.373 121.223 -0.080 0.000 2.296 570 L HA 0.509 4.850 4.340 0.003 0.000 0.286 570 L C -0.097 176.730 176.870 -0.072 0.000 1.023 570 L CA -0.225 54.616 54.840 0.002 0.000 0.812 570 L CB 1.015 43.130 42.059 0.093 0.000 1.223 570 L HN 0.926 nan 8.230 nan 0.000 0.421 571 N N 2.737 121.406 118.700 -0.051 0.000 2.906 571 N HA 0.429 5.170 4.740 0.003 0.000 0.327 571 N C 0.862 176.340 175.510 -0.055 0.000 1.344 571 N CA -0.261 52.754 53.050 -0.059 0.000 0.823 571 N CB 0.067 38.523 38.487 -0.052 0.000 1.351 571 N HN 0.449 nan 8.380 nan 0.000 0.604 572 G N -0.563 108.204 108.800 -0.056 0.000 2.479 572 G HA2 -0.231 3.730 3.960 0.003 0.000 0.220 572 G HA3 -0.231 3.730 3.960 0.003 0.000 0.220 572 G C 0.967 175.839 174.900 -0.046 0.000 1.115 572 G CA 0.694 45.761 45.100 -0.055 0.000 0.757 572 G HN 0.484 nan 8.290 nan 0.000 0.560 573 K N 0.192 120.566 120.400 -0.042 0.000 2.314 573 K HA 0.270 4.592 4.320 0.003 0.000 0.198 573 K C 1.329 177.925 176.600 -0.006 0.000 1.045 573 K CA 0.804 57.077 56.287 -0.025 0.000 0.988 573 K CB 0.227 32.709 32.500 -0.030 0.000 0.783 573 K HN 0.468 nan 8.250 nan 0.000 0.484 574 G N 0.568 109.363 108.800 -0.009 0.000 2.293 574 G HA2 -0.050 3.912 3.960 0.003 0.000 0.282 574 G HA3 -0.050 3.912 3.960 0.003 0.000 0.282 574 G C -1.912 173.005 174.900 0.028 0.000 1.299 574 G CA -0.905 44.201 45.100 0.010 0.000 1.018 574 G HN 0.022 nan 8.290 nan 0.000 0.478 575 L N 2.064 123.321 121.223 0.056 0.000 2.319 575 L HA 0.629 4.971 4.340 0.003 0.000 0.280 575 L C 1.414 178.301 176.870 0.028 0.000 1.099 575 L CA 1.140 56.020 54.840 0.065 0.000 0.828 575 L CB 0.693 42.806 42.059 0.090 0.000 1.150 575 L HN 1.200 nan 8.230 nan 0.000 0.442 576 G N 3.104 111.917 108.800 0.021 0.000 2.535 576 G HA2 0.146 4.108 3.960 0.003 0.000 0.282 576 G HA3 0.146 4.108 3.960 0.003 0.000 0.282 576 G C -0.491 174.415 174.900 0.009 0.000 1.350 576 G CA -0.596 44.512 45.100 0.014 0.000 1.039 576 G HN 0.655 nan 8.290 nan 0.000 0.509 577 E N -0.344 119.864 120.200 0.014 0.000 2.465 577 E HA 0.058 4.409 4.350 0.003 0.000 0.260 577 E C 0.764 177.367 176.600 0.006 0.000 0.980 577 E CA -0.190 56.215 56.400 0.008 0.000 0.927 577 E CB 0.304 30.015 29.700 0.018 0.000 0.934 577 E HN 0.371 nan 8.360 nan 0.000 0.459 578 I N 1.516 122.075 120.570 -0.018 0.000 2.634 578 I HA 0.132 4.304 4.170 0.003 0.000 0.284 578 I C 0.524 176.641 176.117 0.001 0.000 1.124 578 I CA -0.780 60.502 61.300 -0.030 0.000 1.417 578 I CB 1.003 38.950 38.000 -0.088 0.000 1.396 578 I HN 0.363 nan 8.210 nan 0.000 0.571 579 S N 4.769 120.480 115.700 0.017 0.000 2.580 579 S HA 0.424 4.895 4.470 0.003 0.000 0.266 579 S C 0.481 175.106 174.600 0.043 0.000 1.354 579 S CA -0.395 57.830 58.200 0.041 0.000 1.008 579 S CB 0.858 64.090 63.200 0.055 0.000 0.898 579 S HN 1.098 nan 8.310 nan 0.000 0.555 580 A N 1.360 124.213 122.820 0.054 0.000 2.498 580 A HA 0.541 4.863 4.320 0.003 0.000 0.239 580 A C 0.851 178.489 177.584 0.089 0.000 1.068 580 A CA -0.085 51.991 52.037 0.064 0.000 0.766 580 A CB -0.839 18.197 19.000 0.060 0.000 1.003 580 A HN 1.638 nan 8.150 nan 0.000 0.497 581 A N 2.084 124.973 122.820 0.114 0.000 2.462 581 A HA 0.504 4.826 4.320 0.003 0.000 0.243 581 A C 0.661 178.335 177.584 0.149 0.000 1.076 581 A CA 0.560 52.696 52.037 0.165 0.000 0.773 581 A CB 0.097 19.228 19.000 0.217 0.000 1.010 581 A HN 1.387 nan 8.150 nan 0.000 0.493 582 S N 1.067 116.877 115.700 0.183 0.000 2.473 582 S HA 0.528 5.000 4.470 0.003 0.000 0.307 582 S C -0.744 173.995 174.600 0.232 0.000 1.094 582 S CA -0.564 57.744 58.200 0.179 0.000 1.070 582 S CB 0.747 64.049 63.200 0.170 0.000 1.019 582 S HN 0.661 nan 8.310 nan 0.000 0.480 583 E N 2.966 123.270 120.200 0.173 0.000 2.191 583 E HA 0.621 4.973 4.350 0.003 0.000 0.278 583 E C -0.640 176.075 176.600 0.191 0.000 0.972 583 E CA -0.427 56.042 56.400 0.116 0.000 0.804 583 E CB 1.066 30.789 29.700 0.037 0.000 1.110 583 E HN 0.551 nan 8.360 nan 0.000 0.394 584 F N -0.295 119.699 119.950 0.074 0.000 2.692 584 F HA 0.693 5.222 4.527 0.003 0.000 0.320 584 F C -0.933 174.913 175.800 0.078 0.000 1.123 584 F CA -1.310 56.718 58.000 0.047 0.000 0.961 584 F CB 1.491 40.500 39.000 0.015 0.000 1.383 584 F HN 0.114 nan 8.300 nan 0.000 0.483 585 K N 1.219 121.748 120.400 0.216 0.000 2.397 585 K HA 0.434 4.756 4.320 0.003 0.000 0.253 585 K C -1.042 175.703 176.600 0.241 0.000 0.932 585 K CA -0.689 55.672 56.287 0.124 0.000 0.795 585 K CB 1.934 34.463 32.500 0.049 0.000 1.159 585 K HN 0.952 nan 8.250 nan 0.000 0.424 586 T N 0.826 115.530 114.554 0.249 0.000 2.919 586 T HA 0.116 4.468 4.350 0.003 0.000 0.302 586 T C 0.333 175.100 174.700 0.111 0.000 1.031 586 T CA -0.585 61.637 62.100 0.204 0.000 1.127 586 T CB 0.817 69.817 68.868 0.220 0.000 0.952 586 T HN 0.519 nan 8.240 nan 0.000 0.540 587 Q N 2.631 122.475 119.800 0.073 0.000 2.421 587 Q HA 0.214 4.556 4.340 0.003 0.000 0.255 587 Q C -2.091 173.944 176.000 0.058 0.000 1.013 587 Q CA -1.673 54.161 55.803 0.052 0.000 0.895 587 Q CB 0.066 28.829 28.738 0.042 0.000 1.271 587 Q HN 0.537 nan 8.270 nan 0.000 0.460 588 P HA -0.028 nan 4.420 nan 0.000 0.268 588 P C -0.238 177.087 177.300 0.042 0.000 1.205 588 P CA 0.063 63.186 63.100 0.039 0.000 0.771 588 P CB 0.521 32.238 31.700 0.028 0.000 0.858 589 V N 0.000 119.938 119.914 0.040 0.000 2.409 589 V HA 0.000 4.122 4.120 0.003 0.000 0.244 589 V CA 0.000 62.322 62.300 0.036 0.000 1.235 589 V CB 0.000 31.841 31.823 0.031 0.000 1.184 589 V HN 0.000 nan 8.190 nan 0.000 0.556