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 1b3t_1_A DATA FIRST_RESID 461 DATA SEQUENCE KGGWFGKHRG QGGSNPKFEN IAEGLRALLA RSHVERTTDE GTWVAGVFVY DATA SEQUENCE GGSKTSLYNL RRGTALAIPQ CRLTPLSRLP FGMAPGPGPQ PGPLRESIVC DATA SEQUENCE YFMVFLQTHI FAEVLKDAIK DLVMTKPAPT CNIRVTVCSF DDGVDLP 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 461 K HA 0.000 nan 4.320 nan 0.000 0.191 461 K C 0.000 176.669 176.600 0.115 0.000 0.988 461 K CA 0.000 56.350 56.287 0.105 0.000 0.838 461 K CB 0.000 32.534 32.500 0.056 0.000 1.064 462 G N 1.619 110.529 108.800 0.183 0.000 2.712 462 G HA2 0.316 4.259 3.960 -0.029 0.000 0.683 462 G HA3 0.316 4.259 3.960 -0.029 0.000 0.683 462 G C 0.217 175.195 174.900 0.130 0.000 1.320 462 G CA -0.150 45.047 45.100 0.161 0.000 0.847 462 G HN 1.699 nan 8.290 nan 0.000 0.553 463 G N -1.274 107.580 108.800 0.091 0.000 2.548 463 G HA2 0.183 4.126 3.960 -0.029 0.000 0.208 463 G HA3 0.183 4.126 3.960 -0.029 0.000 0.208 463 G C 0.120 175.044 174.900 0.040 0.000 1.308 463 G CA 0.443 45.551 45.100 0.013 0.000 0.924 463 G HN 2.130 nan 8.290 nan 0.000 0.540 464 W N 0.057 121.173 121.300 -0.307 0.000 2.417 464 W HA 0.665 5.307 4.660 -0.030 0.000 0.317 464 W C -0.377 175.820 176.519 -0.537 0.000 1.121 464 W CA -0.886 56.296 57.345 -0.272 0.000 1.208 464 W CB 0.890 30.240 29.460 -0.184 0.000 1.253 464 W HN 0.337 nan 8.180 nan 0.000 0.533 465 F N 2.297 121.874 119.950 -0.622 0.000 2.746 465 F HA 0.218 4.728 4.527 -0.028 0.000 0.320 465 F C 1.607 176.961 175.800 -0.744 0.000 1.097 465 F CA 0.580 58.266 58.000 -0.522 0.000 1.195 465 F CB 0.543 39.355 39.000 -0.314 0.000 1.056 465 F HN 0.682 nan 8.300 nan 0.000 0.562 466 G N 0.332 108.226 108.800 -1.510 0.000 2.175 466 G HA2 -0.223 3.720 3.960 -0.029 0.000 0.244 466 G HA3 -0.223 3.720 3.960 -0.029 0.000 0.244 466 G C 0.138 174.706 174.900 -0.554 0.000 0.982 466 G CA -0.401 44.196 45.100 -0.839 0.000 0.641 466 G HN 0.078 nan 8.290 nan 0.000 0.527 467 K N 1.192 121.149 120.400 -0.737 0.000 2.263 467 K HA 0.513 4.815 4.320 -0.029 0.000 0.272 467 K C 0.130 176.548 176.600 -0.304 0.000 1.033 467 K CA -0.554 55.552 56.287 -0.302 0.000 0.884 467 K CB 0.985 33.372 32.500 -0.188 0.000 1.107 467 K HN 0.466 nan 8.250 nan 0.000 0.460 468 H N 0.771 119.821 119.070 -0.034 0.000 2.509 468 H HA 0.237 4.776 4.556 -0.029 0.000 0.360 468 H C 0.282 175.659 175.328 0.081 0.000 1.398 468 H CA -0.129 56.001 56.048 0.136 0.000 1.429 468 H CB 0.588 30.454 29.762 0.174 0.000 1.611 468 H HN 0.224 nan 8.280 nan 0.000 0.606 469 R N 0.331 120.972 120.500 0.235 0.000 2.502 469 R HA 0.153 4.476 4.340 -0.029 0.000 0.292 469 R C 0.932 177.287 176.300 0.092 0.000 0.998 469 R CA 1.013 57.193 56.100 0.132 0.000 1.056 469 R CB -0.091 30.280 30.300 0.119 0.000 0.939 469 R HN 1.022 nan 8.270 nan 0.000 0.411 470 G N 2.311 111.136 108.800 0.043 0.000 2.179 470 G HA2 -0.352 3.591 3.960 -0.029 0.000 0.260 470 G HA3 -0.352 3.591 3.960 -0.029 0.000 0.260 470 G C 0.648 175.547 174.900 -0.002 0.000 0.977 470 G CA 0.320 45.421 45.100 0.002 0.000 0.641 470 G HN 0.665 nan 8.290 nan 0.000 0.533 471 Q N 0.418 120.235 119.800 0.027 0.000 2.320 471 Q HA 0.358 4.681 4.340 -0.029 0.000 0.201 471 Q C 1.634 177.632 176.000 -0.004 0.000 0.910 471 Q CA 0.087 55.902 55.803 0.019 0.000 0.946 471 Q CB 0.547 29.319 28.738 0.058 0.000 1.062 471 Q HN 0.590 nan 8.270 nan 0.000 0.503 472 G N 0.430 109.218 108.800 -0.021 0.000 2.265 472 G HA2 0.247 4.190 3.960 -0.029 0.000 0.240 472 G HA3 0.247 4.190 3.960 -0.029 0.000 0.240 472 G C 0.202 175.081 174.900 -0.035 0.000 1.270 472 G CA 0.143 45.225 45.100 -0.031 0.000 0.901 472 G HN 0.245 nan 8.290 nan 0.000 0.507 473 G N 0.407 109.210 108.800 0.005 0.000 2.736 473 G HA2 0.641 4.584 3.960 -0.029 0.000 0.229 473 G HA3 0.641 4.584 3.960 -0.029 0.000 0.229 473 G C 0.235 175.177 174.900 0.070 0.000 1.380 473 G CA 0.257 45.367 45.100 0.016 0.000 1.040 473 G HN 1.262 nan 8.290 nan 0.000 0.568 474 S N -0.399 115.344 115.700 0.072 0.000 2.651 474 S HA 0.697 5.150 4.470 -0.029 0.000 0.291 474 S C -0.450 174.206 174.600 0.093 0.000 1.141 474 S CA -0.662 57.614 58.200 0.126 0.000 1.027 474 S CB 1.786 65.031 63.200 0.075 0.000 1.043 474 S HN 1.079 nan 8.310 nan 0.000 0.530 475 N N -0.460 118.290 118.700 0.083 0.000 2.610 475 N HA 0.494 5.217 4.740 -0.029 0.000 0.264 475 N C -2.752 172.702 175.510 -0.093 0.000 1.348 475 N CA -2.028 50.984 53.050 -0.062 0.000 0.819 475 N CB 0.404 38.783 38.487 -0.180 0.000 1.521 475 N HN 0.298 nan 8.380 nan 0.000 0.497 476 P HA -0.233 nan 4.420 nan 0.000 0.216 476 P C 1.008 178.234 177.300 -0.123 0.000 1.150 476 P CA 1.638 64.683 63.100 -0.092 0.000 0.843 476 P CB 0.499 32.149 31.700 -0.084 0.000 0.787 477 K N -0.589 119.661 120.400 -0.249 0.000 2.026 477 K HA -0.149 4.154 4.320 -0.029 0.000 0.208 477 K C 1.986 178.485 176.600 -0.168 0.000 1.048 477 K CA 1.502 57.621 56.287 -0.279 0.000 0.929 477 K CB -0.438 31.777 32.500 -0.474 0.000 0.713 477 K HN -0.073 nan 8.250 nan 0.000 0.439 478 F N 1.481 121.411 119.950 -0.033 0.000 2.206 478 F HA -0.028 4.479 4.527 -0.034 0.000 0.298 478 F C 2.402 178.180 175.800 -0.037 0.000 1.090 478 F CA 1.009 58.981 58.000 -0.046 0.000 1.323 478 F CB -0.879 38.082 39.000 -0.065 0.000 1.028 478 F HN 0.194 nan 8.300 nan 0.000 0.492 479 E N 0.806 121.083 120.200 0.128 0.000 2.150 479 E HA -0.189 4.144 4.350 -0.029 0.000 0.193 479 E C 2.042 178.670 176.600 0.046 0.000 0.985 479 E CA 1.093 57.536 56.400 0.071 0.000 0.814 479 E CB -0.595 29.128 29.700 0.039 0.000 0.752 479 E HN 0.327 nan 8.360 nan 0.000 0.466 480 N N 0.390 119.107 118.700 0.029 0.000 2.188 480 N HA -0.154 4.568 4.740 -0.029 0.000 0.184 480 N C 1.907 177.437 175.510 0.034 0.000 1.018 480 N CA 1.424 54.485 53.050 0.019 0.000 0.858 480 N CB -0.121 38.366 38.487 0.001 0.000 0.989 480 N HN 0.281 nan 8.380 nan 0.000 0.426 481 I N 1.238 121.842 120.570 0.056 0.000 2.252 481 I HA -0.174 3.979 4.170 -0.029 0.000 0.245 481 I C 2.629 178.774 176.117 0.047 0.000 1.102 481 I CA 0.964 62.298 61.300 0.058 0.000 1.385 481 I CB -0.320 37.733 38.000 0.088 0.000 1.064 481 I HN 0.146 nan 8.210 nan 0.000 0.414 482 A N 0.304 123.156 122.820 0.054 0.000 1.877 482 A HA -0.198 4.105 4.320 -0.029 0.000 0.216 482 A C 2.260 179.867 177.584 0.040 0.000 1.186 482 A CA 1.481 53.544 52.037 0.043 0.000 0.620 482 A CB -0.436 18.592 19.000 0.045 0.000 0.822 482 A HN 0.291 nan 8.150 nan 0.000 0.443 483 E N -0.330 119.891 120.200 0.036 0.000 2.153 483 E HA -0.124 4.209 4.350 -0.029 0.000 0.194 483 E C 2.126 178.742 176.600 0.028 0.000 0.988 483 E CA 1.079 57.497 56.400 0.031 0.000 0.811 483 E CB -0.637 29.077 29.700 0.024 0.000 0.746 483 E HN 0.580 nan 8.360 nan 0.000 0.466 484 G N 0.654 109.469 108.800 0.026 0.000 2.408 484 G HA2 -0.182 3.761 3.960 -0.029 0.000 0.217 484 G HA3 -0.182 3.761 3.960 -0.029 0.000 0.217 484 G C 1.750 176.663 174.900 0.021 0.000 1.150 484 G CA 0.279 45.391 45.100 0.021 0.000 0.776 484 G HN 0.182 nan 8.290 nan 0.000 0.542 485 L N -0.321 120.918 121.223 0.027 0.000 2.056 485 L HA 0.004 4.327 4.340 -0.029 0.000 0.207 485 L C 3.182 180.075 176.870 0.038 0.000 1.078 485 L CA 0.825 55.682 54.840 0.029 0.000 0.749 485 L CB -0.294 41.786 42.059 0.034 0.000 0.901 485 L HN 0.133 nan 8.230 nan 0.000 0.433 486 R N -0.134 120.394 120.500 0.046 0.000 2.091 486 R HA -0.165 4.158 4.340 -0.029 0.000 0.238 486 R C 2.355 178.679 176.300 0.041 0.000 1.136 486 R CA 1.389 57.521 56.100 0.054 0.000 0.959 486 R CB -0.500 29.832 30.300 0.054 0.000 0.856 486 R HN 0.356 nan 8.270 nan 0.000 0.437 487 A N 0.871 123.709 122.820 0.030 0.000 1.972 487 A HA -0.097 4.206 4.320 -0.029 0.000 0.219 487 A C 2.100 179.689 177.584 0.007 0.000 1.169 487 A CA 1.081 53.131 52.037 0.020 0.000 0.635 487 A CB -0.302 18.709 19.000 0.018 0.000 0.810 487 A HN 0.176 nan 8.150 nan 0.000 0.446 488 L N -1.010 120.218 121.223 0.007 0.000 2.127 488 L HA -0.049 4.273 4.340 -0.029 0.000 0.203 488 L C 2.236 179.101 176.870 -0.008 0.000 1.080 488 L CA 0.210 55.048 54.840 -0.003 0.000 0.768 488 L CB -0.340 41.717 42.059 -0.003 0.000 0.924 488 L HN 0.235 nan 8.230 nan 0.000 0.444 489 L N 0.231 121.464 121.223 0.016 0.000 2.083 489 L HA -0.130 4.193 4.340 -0.029 0.000 0.209 489 L C 2.720 179.565 176.870 -0.042 0.000 1.083 489 L CA 1.898 56.766 54.840 0.047 0.000 0.752 489 L CB -1.622 40.520 42.059 0.138 0.000 0.899 489 L HN 0.198 nan 8.230 nan 0.000 0.433 490 A N -0.756 122.016 122.820 -0.080 0.000 2.259 490 A HA -0.168 4.135 4.320 -0.029 0.000 0.212 490 A C 2.176 179.573 177.584 -0.311 0.000 1.178 490 A CA 0.737 52.628 52.037 -0.242 0.000 0.734 490 A CB -0.508 18.468 19.000 -0.039 0.000 0.774 490 A HN 0.375 nan 8.150 nan 0.000 0.481 491 R N -0.144 120.260 120.500 -0.160 0.000 2.276 491 R HA 0.064 4.387 4.340 -0.029 0.000 0.203 491 R C -0.398 175.826 176.300 -0.126 0.000 1.017 491 R CA 0.665 56.700 56.100 -0.108 0.000 1.010 491 R CB 0.001 30.272 30.300 -0.048 0.000 0.900 491 R HN 0.372 nan 8.270 nan 0.000 0.469 492 S N 0.404 115.994 115.700 -0.184 0.000 2.620 492 S HA 0.205 4.657 4.470 -0.029 0.000 0.244 492 S C -1.185 173.342 174.600 -0.121 0.000 1.192 492 S CA -0.707 57.433 58.200 -0.099 0.000 1.148 492 S CB 0.887 64.085 63.200 -0.002 0.000 1.106 492 S HN 0.267 nan 8.310 nan 0.000 0.474 493 H N 1.804 120.900 119.070 0.044 0.000 3.045 493 H HA 0.336 4.875 4.556 -0.027 0.000 0.254 493 H C 0.680 176.016 175.328 0.014 0.000 1.747 493 H CA -0.347 55.713 56.048 0.021 0.000 1.444 493 H CB -0.240 29.525 29.762 0.005 0.000 1.778 493 H HN 0.475 nan 8.280 nan 0.000 0.544 494 V N -0.359 119.615 119.914 0.100 0.000 3.109 494 V HA 0.322 4.425 4.120 -0.029 0.000 0.317 494 V C 0.511 176.610 176.094 0.008 0.000 1.074 494 V CA -1.258 61.089 62.300 0.078 0.000 1.033 494 V CB 1.799 33.698 31.823 0.126 0.000 1.111 494 V HN 0.456 nan 8.190 nan 0.000 0.458 495 E N 1.529 121.734 120.200 0.009 0.000 2.366 495 E HA 0.231 4.563 4.350 -0.029 0.000 0.266 495 E C 0.742 177.290 176.600 -0.087 0.000 1.015 495 E CA -0.031 56.345 56.400 -0.040 0.000 0.906 495 E CB 0.768 30.462 29.700 -0.010 0.000 0.979 495 E HN 0.584 nan 8.360 nan 0.000 0.443 496 R N 1.551 121.922 120.500 -0.215 0.000 2.195 496 R HA 0.062 4.385 4.340 -0.029 0.000 0.197 496 R C 0.651 176.880 176.300 -0.119 0.000 0.990 496 R CA 0.521 56.426 56.100 -0.326 0.000 1.048 496 R CB 0.154 30.046 30.300 -0.681 0.000 0.997 496 R HN 0.507 nan 8.270 nan 0.000 0.502 497 T N -0.124 114.362 114.554 -0.113 0.000 2.907 497 T HA 0.473 4.806 4.350 -0.029 0.000 0.292 497 T C 0.083 174.724 174.700 -0.099 0.000 1.043 497 T CA -0.735 61.296 62.100 -0.114 0.000 1.003 497 T CB 2.553 71.357 68.868 -0.107 0.000 1.084 497 T HN 0.125 nan 8.240 nan 0.000 0.483 498 T N -1.100 113.378 114.554 -0.127 0.000 2.938 498 T HA 0.483 4.816 4.350 -0.029 0.000 0.285 498 T C 0.306 174.950 174.700 -0.094 0.000 1.028 498 T CA -0.643 61.400 62.100 -0.095 0.000 1.005 498 T CB 1.401 70.214 68.868 -0.093 0.000 1.157 498 T HN 0.413 nan 8.240 nan 0.000 0.550 499 D N 0.155 120.515 120.400 -0.067 0.000 2.123 499 D HA -0.071 4.552 4.640 -0.029 0.000 0.200 499 D C 2.204 178.465 176.300 -0.064 0.000 0.976 499 D CA 0.962 54.928 54.000 -0.056 0.000 0.831 499 D CB 0.063 40.840 40.800 -0.037 0.000 0.974 499 D HN 0.783 nan 8.370 nan 0.000 0.469 500 E N 0.193 120.351 120.200 -0.070 0.000 2.204 500 E HA -0.090 4.243 4.350 -0.029 0.000 0.194 500 E C 1.481 178.014 176.600 -0.113 0.000 0.989 500 E CA 1.091 57.447 56.400 -0.072 0.000 0.824 500 E CB -0.574 29.090 29.700 -0.059 0.000 0.756 500 E HN 0.214 nan 8.360 nan 0.000 0.477 501 G N 2.153 110.848 108.800 -0.176 0.000 2.198 501 G HA2 -0.301 3.641 3.960 -0.029 0.000 0.260 501 G HA3 -0.301 3.641 3.960 -0.029 0.000 0.260 501 G C 0.350 174.974 174.900 -0.460 0.000 1.025 501 G CA 0.828 45.752 45.100 -0.294 0.000 0.769 501 G HN 0.609 nan 8.290 nan 0.000 0.507 502 T N -2.461 111.872 114.554 -0.369 0.000 2.909 502 T HA 0.502 4.835 4.350 -0.029 0.000 0.289 502 T C 0.049 174.495 174.700 -0.423 0.000 1.005 502 T CA -0.640 61.273 62.100 -0.312 0.000 1.084 502 T CB 1.274 70.085 68.868 -0.095 0.000 0.975 502 T HN 0.362 nan 8.240 nan 0.000 0.509 503 W N 2.941 124.267 121.300 0.044 0.000 2.228 503 W HA 0.467 5.110 4.660 -0.029 0.000 0.364 503 W C 0.992 177.581 176.519 0.117 0.000 0.917 503 W CA -1.120 56.277 57.345 0.086 0.000 1.513 503 W CB 0.300 29.770 29.460 0.016 0.000 1.494 503 W HN 0.713 nan 8.180 nan 0.000 0.346 504 V N -0.052 120.040 119.914 0.297 0.000 3.643 504 V HA 0.633 4.736 4.120 -0.029 0.000 0.280 504 V C 0.707 177.087 176.094 0.476 0.000 1.351 504 V CA 0.189 62.689 62.300 0.333 0.000 1.073 504 V CB -0.542 31.404 31.823 0.205 0.000 0.863 504 V HN 0.229 nan 8.190 nan 0.000 0.436 505 A N -0.775 122.342 122.820 0.495 0.000 2.532 505 A HA 1.017 5.320 4.320 -0.029 0.000 0.290 505 A C -0.072 177.788 177.584 0.461 0.000 1.143 505 A CA -0.177 52.115 52.037 0.426 0.000 0.728 505 A CB 1.535 20.687 19.000 0.254 0.000 1.317 505 A HN 1.168 nan 8.150 nan 0.000 0.414 506 G N -1.738 107.209 108.800 0.244 0.000 2.548 506 G HA2 0.603 4.546 3.960 -0.029 0.000 0.301 506 G HA3 0.603 4.546 3.960 -0.029 0.000 0.301 506 G C -2.073 172.821 174.900 -0.009 0.000 1.349 506 G CA -0.184 45.011 45.100 0.157 0.000 0.792 506 G HN 1.370 nan 8.290 nan 0.000 0.481 507 V N 0.258 120.145 119.914 -0.045 0.000 2.668 507 V HA 0.508 4.611 4.120 -0.029 0.000 0.304 507 V C -1.537 174.525 176.094 -0.053 0.000 1.071 507 V CA -0.553 61.704 62.300 -0.071 0.000 0.894 507 V CB 1.773 33.524 31.823 -0.120 0.000 1.008 507 V HN 0.707 nan 8.190 nan 0.000 0.425 508 F N 5.649 125.503 119.950 -0.160 0.000 2.385 508 F HA 0.712 5.220 4.527 -0.032 0.000 0.360 508 F C -0.189 175.543 175.800 -0.114 0.000 1.122 508 F CA -0.366 57.556 58.000 -0.130 0.000 1.090 508 F CB 1.316 40.250 39.000 -0.109 0.000 1.150 508 F HN 0.281 nan 8.300 nan 0.000 0.472 509 V N 7.585 127.164 119.914 -0.559 0.000 2.448 509 V HA 0.491 4.594 4.120 -0.029 0.000 0.295 509 V C -0.947 174.921 176.094 -0.378 0.000 1.025 509 V CA -0.796 61.167 62.300 -0.560 0.000 0.859 509 V CB 0.935 32.099 31.823 -1.099 0.000 0.988 509 V HN 0.685 nan 8.190 nan 0.000 0.431 510 Y N 1.959 122.110 120.300 -0.247 0.000 2.670 510 Y HA 0.951 5.514 4.550 0.022 0.000 0.334 510 Y C 0.187 176.077 175.900 -0.017 0.000 1.185 510 Y CA -0.545 57.503 58.100 -0.087 0.000 1.053 510 Y CB 1.238 39.717 38.460 0.032 0.000 1.298 510 Y HN 1.282 nan 8.280 nan 0.000 0.459 511 G N 0.245 109.101 108.800 0.094 0.000 2.508 511 G HA2 0.361 4.303 3.960 -0.029 0.000 0.220 511 G HA3 0.361 4.303 3.960 -0.029 0.000 0.220 511 G C 0.604 175.507 174.900 0.005 0.000 1.287 511 G CA 1.050 46.157 45.100 0.013 0.000 0.916 511 G HN 2.820 nan 8.290 nan 0.000 0.574 512 G N -1.105 107.686 108.800 -0.015 0.000 2.574 512 G HA2 0.252 4.195 3.960 -0.029 0.000 0.301 512 G HA3 0.252 4.195 3.960 -0.029 0.000 0.301 512 G C 0.994 175.911 174.900 0.029 0.000 1.166 512 G CA 2.723 47.825 45.100 0.004 0.000 0.971 512 G HN 2.982 nan 8.290 nan 0.000 0.542 513 S N -1.256 114.469 115.700 0.043 0.000 2.685 513 S HA 0.725 5.178 4.470 -0.029 0.000 0.282 513 S C 0.748 175.386 174.600 0.063 0.000 1.159 513 S CA 0.499 58.727 58.200 0.048 0.000 0.833 513 S CB 2.130 65.355 63.200 0.041 0.000 1.151 513 S HN 1.071 nan 8.310 nan 0.000 0.485 514 K N 0.242 120.676 120.400 0.055 0.000 2.026 514 K HA -0.107 4.196 4.320 -0.029 0.000 0.208 514 K C 1.710 178.362 176.600 0.088 0.000 1.048 514 K CA 2.211 58.533 56.287 0.059 0.000 0.929 514 K CB -0.914 31.600 32.500 0.025 0.000 0.713 514 K HN 0.727 nan 8.250 nan 0.000 0.439 515 T N 0.424 115.022 114.554 0.073 0.000 2.821 515 T HA -0.131 4.202 4.350 -0.029 0.000 0.267 515 T C 2.006 176.796 174.700 0.150 0.000 1.046 515 T CA 1.525 63.690 62.100 0.109 0.000 1.139 515 T CB -0.275 68.635 68.868 0.070 0.000 0.871 515 T HN 0.480 nan 8.240 nan 0.000 0.454 516 S N 1.646 117.410 115.700 0.106 0.000 2.383 516 S HA 0.060 4.513 4.470 -0.029 0.000 0.227 516 S C 2.076 176.741 174.600 0.109 0.000 1.026 516 S CA 0.570 58.827 58.200 0.096 0.000 0.981 516 S CB -0.715 62.522 63.200 0.062 0.000 0.818 516 S HN 0.375 nan 8.310 nan 0.000 0.472 517 L N -0.580 120.721 121.223 0.131 0.000 2.072 517 L HA 0.012 4.335 4.340 -0.029 0.000 0.205 517 L C 2.620 179.553 176.870 0.106 0.000 1.079 517 L CA 1.623 56.578 54.840 0.191 0.000 0.752 517 L CB -0.527 41.669 42.059 0.228 0.000 0.906 517 L HN 0.360 nan 8.230 nan 0.000 0.436 518 Y N 1.428 121.706 120.300 -0.036 0.000 2.128 518 Y HA -0.310 4.217 4.550 -0.038 0.000 0.284 518 Y C 2.439 178.231 175.900 -0.181 0.000 1.154 518 Y CA 1.969 59.981 58.100 -0.146 0.000 1.149 518 Y CB -0.222 38.188 38.460 -0.084 0.000 0.976 518 Y HN 0.240 nan 8.280 nan 0.000 0.505 519 N N 0.280 119.001 118.700 0.036 0.000 2.166 519 N HA -0.171 4.552 4.740 -0.029 0.000 0.186 519 N C 1.788 177.241 175.510 -0.096 0.000 1.019 519 N CA 1.384 54.459 53.050 0.040 0.000 0.856 519 N CB -0.698 37.925 38.487 0.226 0.000 0.993 519 N HN 0.418 nan 8.380 nan 0.000 0.426 520 L N 1.483 122.673 121.223 -0.056 0.000 2.093 520 L HA -0.018 4.305 4.340 -0.029 0.000 0.208 520 L C 2.333 179.105 176.870 -0.164 0.000 1.085 520 L CA 1.469 56.299 54.840 -0.017 0.000 0.755 520 L CB -0.513 41.624 42.059 0.129 0.000 0.904 520 L HN 0.058 nan 8.230 nan 0.000 0.435 521 R N -0.932 119.269 120.500 -0.498 0.000 2.073 521 R HA -0.144 4.179 4.340 -0.029 0.000 0.234 521 R C 2.310 178.209 176.300 -0.667 0.000 1.134 521 R CA 1.197 56.737 56.100 -0.934 0.000 0.952 521 R CB -0.122 29.297 30.300 -1.468 0.000 0.850 521 R HN 0.262 nan 8.270 nan 0.000 0.433 522 R N -0.240 119.782 120.500 -0.796 0.000 2.081 522 R HA -0.051 4.272 4.340 -0.029 0.000 0.235 522 R C 2.295 178.309 176.300 -0.477 0.000 1.131 522 R CA 1.488 57.079 56.100 -0.849 0.000 0.960 522 R CB -1.048 28.259 30.300 -1.654 0.000 0.856 522 R HN 0.462 nan 8.270 nan 0.000 0.436 523 G N 0.168 108.796 108.800 -0.287 0.000 2.402 523 G HA2 -0.216 3.727 3.960 -0.029 0.000 0.216 523 G HA3 -0.216 3.727 3.960 -0.029 0.000 0.216 523 G C 1.358 176.220 174.900 -0.064 0.000 1.162 523 G CA 1.136 46.189 45.100 -0.079 0.000 0.777 523 G HN 0.260 nan 8.290 nan 0.000 0.539 524 T N 1.721 116.226 114.554 -0.081 0.000 2.788 524 T HA -0.003 4.330 4.350 -0.029 0.000 0.268 524 T C 2.789 177.474 174.700 -0.025 0.000 1.044 524 T CA 1.418 63.506 62.100 -0.020 0.000 1.139 524 T CB -0.320 68.558 68.868 0.017 0.000 0.867 524 T HN 0.370 nan 8.240 nan 0.000 0.454 525 A N 1.155 123.915 122.820 -0.100 0.000 1.933 525 A HA 0.015 4.318 4.320 -0.029 0.000 0.218 525 A C 2.264 179.824 177.584 -0.040 0.000 1.175 525 A CA 1.181 53.168 52.037 -0.084 0.000 0.628 525 A CB -0.716 18.184 19.000 -0.166 0.000 0.814 525 A HN 0.493 nan 8.150 nan 0.000 0.444 526 L N -1.268 119.929 121.223 -0.043 0.000 2.131 526 L HA -0.057 4.266 4.340 -0.029 0.000 0.206 526 L C 2.964 179.849 176.870 0.025 0.000 1.087 526 L CA 0.855 55.692 54.840 -0.004 0.000 0.767 526 L CB -0.438 41.626 42.059 0.009 0.000 0.917 526 L HN 0.408 nan 8.230 nan 0.000 0.441 527 A N -0.036 122.804 122.820 0.034 0.000 2.014 527 A HA 0.104 4.407 4.320 -0.029 0.000 0.218 527 A C 1.176 178.817 177.584 0.094 0.000 1.163 527 A CA 0.732 52.806 52.037 0.062 0.000 0.652 527 A CB -0.186 18.853 19.000 0.065 0.000 0.808 527 A HN 0.354 nan 8.150 nan 0.000 0.449 528 I N -0.792 119.841 120.570 0.104 0.000 2.521 528 I HA 0.233 4.386 4.170 -0.029 0.000 0.277 528 I C -2.329 173.864 176.117 0.126 0.000 1.054 528 I CA -1.598 59.795 61.300 0.154 0.000 1.117 528 I CB 2.242 40.400 38.000 0.264 0.000 1.217 528 I HN -0.061 nan 8.210 nan 0.000 0.469 529 P HA -0.107 nan 4.420 nan 0.000 0.223 529 P C 0.989 178.362 177.300 0.122 0.000 1.151 529 P CA 1.101 64.249 63.100 0.081 0.000 0.787 529 P CB 0.230 31.963 31.700 0.056 0.000 0.788 530 Q N -1.223 118.666 119.800 0.149 0.000 2.444 530 Q HA 0.017 4.340 4.340 -0.029 0.000 0.206 530 Q C 0.915 177.144 176.000 0.382 0.000 0.948 530 Q CA 0.218 56.149 55.803 0.212 0.000 0.946 530 Q CB -0.827 27.973 28.738 0.103 0.000 1.027 530 Q HN 0.385 nan 8.270 nan 0.000 0.513 531 C N -0.571 118.924 119.300 0.325 0.000 2.407 531 C HA 0.817 5.260 4.460 -0.029 0.000 0.366 531 C C -0.473 174.608 174.990 0.151 0.000 1.213 531 C CA -1.171 58.052 59.018 0.342 0.000 2.011 531 C CB 1.700 29.610 27.740 0.285 0.000 2.306 531 C HN 0.115 nan 8.230 nan 0.000 0.527 532 R N 1.416 121.949 120.500 0.056 0.000 2.561 532 R HA 0.748 5.070 4.340 -0.029 0.000 0.297 532 R C -1.352 175.033 176.300 0.140 0.000 0.969 532 R CA -0.553 55.502 56.100 -0.074 0.000 0.879 532 R CB 1.418 31.428 30.300 -0.483 0.000 1.178 532 R HN 0.867 nan 8.270 nan 0.000 0.445 533 L N 1.092 122.361 121.223 0.078 0.000 2.342 533 L HA 0.564 4.886 4.340 -0.029 0.000 0.271 533 L C 0.856 177.786 176.870 0.099 0.000 1.008 533 L CA -0.771 54.132 54.840 0.105 0.000 0.818 533 L CB 2.152 44.192 42.059 -0.032 0.000 1.296 533 L HN 0.694 nan 8.230 nan 0.000 0.427 534 T N -0.910 113.735 114.554 0.151 0.000 2.881 534 T HA 0.615 4.948 4.350 -0.029 0.000 0.278 534 T C -2.516 172.173 174.700 -0.017 0.000 0.982 534 T CA -1.838 60.327 62.100 0.110 0.000 0.989 534 T CB 1.454 70.427 68.868 0.175 0.000 1.058 534 T HN 0.202 nan 8.240 nan 0.000 0.529 535 P HA 0.366 nan 4.420 nan 0.000 0.275 535 P C -0.579 176.652 177.300 -0.116 0.000 1.266 535 P CA -0.798 62.260 63.100 -0.070 0.000 0.793 535 P CB 0.276 31.958 31.700 -0.031 0.000 1.074 536 L N 0.364 121.523 121.223 -0.107 0.000 2.436 536 L HA 0.434 4.756 4.340 -0.029 0.000 0.265 536 L C 0.778 177.526 176.870 -0.204 0.000 1.168 536 L CA 1.150 55.904 54.840 -0.142 0.000 0.815 536 L CB 0.268 42.308 42.059 -0.032 0.000 1.109 536 L HN 0.365 nan 8.230 nan 0.000 0.462 537 S N 1.640 117.109 115.700 -0.384 0.000 2.776 537 S HA 0.711 5.164 4.470 -0.029 0.000 0.292 537 S C -0.900 173.624 174.600 -0.127 0.000 1.187 537 S CA -0.802 57.245 58.200 -0.254 0.000 0.834 537 S CB 1.146 64.205 63.200 -0.236 0.000 1.199 537 S HN 0.540 nan 8.310 nan 0.000 0.514 538 R N 0.390 120.947 120.500 0.094 0.000 2.732 538 R HA 0.632 4.955 4.340 -0.029 0.000 0.278 538 R C -1.407 175.048 176.300 0.259 0.000 0.976 538 R CA -0.799 55.395 56.100 0.157 0.000 0.963 538 R CB 1.049 31.382 30.300 0.056 0.000 1.150 538 R HN 0.359 nan 8.270 nan 0.000 0.478 539 L N 3.537 124.847 121.223 0.146 0.000 2.343 539 L HA 0.479 4.801 4.340 -0.029 0.000 0.275 539 L C -2.015 174.770 176.870 -0.142 0.000 1.056 539 L CA -2.041 52.811 54.840 0.020 0.000 0.804 539 L CB 1.019 43.076 42.059 -0.005 0.000 1.203 539 L HN 0.507 nan 8.230 nan 0.000 0.440 540 P HA 0.258 nan 4.420 nan 0.000 0.282 540 P C -0.766 176.398 177.300 -0.228 0.000 1.287 540 P CA -0.414 62.593 63.100 -0.154 0.000 0.792 540 P CB 0.650 32.334 31.700 -0.027 0.000 1.163 541 F N -1.091 118.863 119.950 0.007 0.000 2.370 541 F HA 0.457 4.970 4.527 -0.024 0.000 0.319 541 F C 1.816 177.608 175.800 -0.013 0.000 1.129 541 F CA 0.447 58.450 58.000 0.004 0.000 1.109 541 F CB -0.011 38.995 39.000 0.010 0.000 1.262 541 F HN 0.324 nan 8.300 nan 0.000 0.534 542 G N 0.414 109.331 108.800 0.195 0.000 2.928 542 G HA2 0.292 4.235 3.960 -0.029 0.000 0.163 542 G HA3 0.292 4.235 3.960 -0.029 0.000 0.163 542 G C -0.356 174.590 174.900 0.077 0.000 1.573 542 G CA -0.643 44.510 45.100 0.087 0.000 1.084 542 G HN 0.308 nan 8.290 nan 0.000 0.569 543 M N 1.206 120.833 119.600 0.045 0.000 2.180 543 M HA 0.507 4.970 4.480 -0.029 0.000 0.358 543 M C 0.520 176.834 176.300 0.024 0.000 1.233 543 M CA -1.086 54.229 55.300 0.026 0.000 1.114 543 M CB 0.764 33.371 32.600 0.012 0.000 1.594 543 M HN 0.452 nan 8.290 nan 0.000 0.467 544 A N 6.481 129.305 122.820 0.007 0.000 2.322 544 A HA 0.683 4.986 4.320 -0.029 0.000 0.269 544 A C -2.132 175.450 177.584 -0.005 0.000 1.094 544 A CA -1.073 50.959 52.037 -0.008 0.000 0.807 544 A CB -0.431 18.550 19.000 -0.031 0.000 1.047 544 A HN 0.585 nan 8.150 nan 0.000 0.487 545 P HA 0.473 nan 4.420 nan 0.000 0.281 545 P C 0.356 177.652 177.300 -0.007 0.000 1.252 545 P CA 1.145 64.244 63.100 -0.003 0.000 0.778 545 P CB 0.798 32.498 31.700 -0.001 0.000 0.895 546 G N 4.931 113.728 108.800 -0.005 0.000 2.655 546 G HA2 -0.111 3.832 3.960 -0.029 0.000 0.680 546 G HA3 -0.111 3.832 3.960 -0.029 0.000 0.680 546 G C -2.064 172.831 174.900 -0.007 0.000 1.302 546 G CA -0.331 44.765 45.100 -0.006 0.000 0.872 546 G HN 0.470 nan 8.290 nan 0.000 0.540 547 P HA 0.223 nan 4.420 nan 0.000 0.253 547 P C 1.242 178.537 177.300 -0.008 0.000 1.281 547 P CA 1.187 64.283 63.100 -0.007 0.000 0.792 547 P CB -0.039 31.658 31.700 -0.006 0.000 1.193 548 G N 2.405 111.198 108.800 -0.010 0.000 2.525 548 G HA2 0.310 4.253 3.960 -0.029 0.000 0.276 548 G HA3 0.310 4.253 3.960 -0.029 0.000 0.276 548 G C -2.092 172.799 174.900 -0.015 0.000 1.388 548 G CA -0.748 44.344 45.100 -0.013 0.000 1.050 548 G HN 0.130 nan 8.290 nan 0.000 0.520 549 P HA 0.258 nan 4.420 nan 0.000 0.286 549 P C -0.896 176.389 177.300 -0.026 0.000 1.269 549 P CA -0.342 62.745 63.100 -0.021 0.000 0.787 549 P CB 1.546 33.233 31.700 -0.023 0.000 0.920 550 Q N 2.932 122.721 119.800 -0.019 0.000 2.260 550 Q HA 0.389 4.712 4.340 -0.029 0.000 0.242 550 Q C -1.700 174.287 176.000 -0.021 0.000 0.932 550 Q CA -1.540 54.252 55.803 -0.017 0.000 0.891 550 Q CB 0.058 28.793 28.738 -0.005 0.000 1.222 550 Q HN 0.479 nan 8.270 nan 0.000 0.453 551 P HA 0.187 nan 4.420 nan 0.000 0.274 551 P C -0.156 177.157 177.300 0.021 0.000 1.231 551 P CA -0.361 62.725 63.100 -0.023 0.000 0.790 551 P CB 0.512 32.189 31.700 -0.037 0.000 0.951 552 G N 2.019 110.835 108.800 0.028 0.000 2.491 552 G HA2 0.174 4.117 3.960 -0.029 0.000 0.242 552 G HA3 0.174 4.117 3.960 -0.029 0.000 0.242 552 G C -1.521 173.414 174.900 0.059 0.000 1.266 552 G CA -0.872 44.250 45.100 0.037 0.000 0.844 552 G HN 0.323 nan 8.290 nan 0.000 0.571 553 P HA -0.134 nan 4.420 nan 0.000 0.217 553 P C 1.865 179.200 177.300 0.057 0.000 1.151 553 P CA 0.941 64.068 63.100 0.045 0.000 0.849 553 P CB 0.125 31.842 31.700 0.028 0.000 0.787 554 L N -2.117 119.142 121.223 0.060 0.000 2.395 554 L HA -0.007 4.316 4.340 -0.029 0.000 0.218 554 L C 1.174 178.100 176.870 0.093 0.000 1.130 554 L CA 0.145 55.024 54.840 0.065 0.000 0.826 554 L CB -0.490 41.602 42.059 0.054 0.000 0.941 554 L HN -0.097 nan 8.230 nan 0.000 0.451 555 R N 2.735 123.317 120.500 0.136 0.000 2.502 555 R HA 0.001 4.324 4.340 -0.029 0.000 0.292 555 R C 0.164 176.607 176.300 0.239 0.000 0.998 555 R CA 0.321 56.555 56.100 0.224 0.000 1.056 555 R CB 0.030 30.499 30.300 0.282 0.000 0.939 555 R HN 0.393 nan 8.270 nan 0.000 0.411 556 E N 1.068 121.371 120.200 0.172 0.000 2.191 556 E HA 0.325 4.658 4.350 -0.029 0.000 0.274 556 E C -0.457 176.044 176.600 -0.165 0.000 0.948 556 E CA -0.881 55.506 56.400 -0.022 0.000 0.802 556 E CB 1.405 31.112 29.700 0.011 0.000 1.137 556 E HN 0.519 nan 8.360 nan 0.000 0.397 557 S N 2.957 118.280 115.700 -0.629 0.000 2.694 557 S HA 0.257 4.709 4.470 -0.029 0.000 0.278 557 S C 0.969 175.467 174.600 -0.170 0.000 1.152 557 S CA -0.825 56.986 58.200 -0.648 0.000 1.010 557 S CB 0.475 63.105 63.200 -0.949 0.000 1.104 557 S HN 0.607 nan 8.310 nan 0.000 0.547 558 I N 0.462 120.994 120.570 -0.062 0.000 3.603 558 I HA 0.163 4.316 4.170 -0.029 0.000 0.297 558 I C 0.279 176.401 176.117 0.008 0.000 1.269 558 I CA 0.318 61.620 61.300 0.003 0.000 1.361 558 I CB -0.776 37.249 38.000 0.041 0.000 1.063 558 I HN 0.329 nan 8.210 nan 0.000 0.448 559 V N 2.081 121.989 119.914 -0.010 0.000 2.521 559 V HA -0.008 4.095 4.120 -0.029 0.000 0.286 559 V C 0.563 176.707 176.094 0.084 0.000 1.034 559 V CA -0.162 62.166 62.300 0.046 0.000 1.045 559 V CB 0.833 32.692 31.823 0.059 0.000 0.974 559 V HN 0.275 nan 8.190 nan 0.000 0.480 560 C N 5.074 124.440 119.300 0.109 0.000 2.325 560 C HA 0.895 5.338 4.460 -0.029 0.000 0.370 560 C C -0.153 174.950 174.990 0.189 0.000 1.217 560 C CA -0.559 58.525 59.018 0.111 0.000 2.254 560 C CB 1.012 28.787 27.740 0.059 0.000 2.282 560 C HN 0.959 nan 8.230 nan 0.000 0.564 561 Y N -0.423 119.893 120.300 0.026 0.000 2.725 561 Y HA 0.816 5.342 4.550 -0.040 0.000 0.333 561 Y C -1.220 174.651 175.900 -0.049 0.000 1.242 561 Y CA -1.892 56.131 58.100 -0.129 0.000 1.059 561 Y CB 0.851 39.083 38.460 -0.379 0.000 1.306 561 Y HN 0.723 nan 8.280 nan 0.000 0.454 562 F N 0.408 120.110 119.950 -0.415 0.000 2.693 562 F HA 0.775 5.280 4.527 -0.037 0.000 0.309 562 F C -1.924 173.733 175.800 -0.238 0.000 1.129 562 F CA -1.495 56.271 58.000 -0.390 0.000 0.948 562 F CB 1.857 40.690 39.000 -0.277 0.000 1.315 562 F HN 0.593 nan 8.300 nan 0.000 0.447 563 M N 2.980 122.617 119.600 0.063 0.000 2.436 563 M HA 0.619 5.082 4.480 -0.029 0.000 0.331 563 M C -1.379 174.866 176.300 -0.092 0.000 1.135 563 M CA -0.873 54.366 55.300 -0.102 0.000 0.987 563 M CB 2.235 34.767 32.600 -0.113 0.000 1.687 563 M HN 0.596 nan 8.290 nan 0.000 0.445 564 V N 4.301 124.106 119.914 -0.181 0.000 2.384 564 V HA 0.442 4.545 4.120 -0.029 0.000 0.287 564 V C -0.759 175.221 176.094 -0.191 0.000 1.020 564 V CA -0.589 61.670 62.300 -0.067 0.000 0.850 564 V CB 1.204 33.045 31.823 0.029 0.000 0.987 564 V HN 0.598 nan 8.190 nan 0.000 0.436 565 F N 5.363 125.396 119.950 0.138 0.000 2.408 565 F HA 0.733 5.246 4.527 -0.023 0.000 0.344 565 F C 0.114 176.155 175.800 0.403 0.000 1.112 565 F CA -0.436 57.689 58.000 0.207 0.000 1.096 565 F CB 1.207 40.179 39.000 -0.046 0.000 1.129 565 F HN 0.216 nan 8.300 nan 0.000 0.486 566 L N 2.112 123.733 121.223 0.664 0.000 2.350 566 L HA 0.411 4.734 4.340 -0.029 0.000 0.260 566 L C 0.584 177.740 176.870 0.476 0.000 1.015 566 L CA -0.734 54.468 54.840 0.603 0.000 0.821 566 L CB 2.166 44.456 42.059 0.386 0.000 1.370 566 L HN 0.549 nan 8.230 nan 0.000 0.416 567 Q N -0.204 119.721 119.800 0.209 0.000 2.408 567 Q HA 0.074 4.397 4.340 -0.029 0.000 0.205 567 Q C -0.010 176.027 176.000 0.062 0.000 0.919 567 Q CA 0.539 56.310 55.803 -0.053 0.000 0.932 567 Q CB 0.660 29.211 28.738 -0.312 0.000 1.058 567 Q HN 0.783 nan 8.270 nan 0.000 0.517 568 T N -4.078 110.576 114.554 0.168 0.000 2.900 568 T HA 0.224 4.557 4.350 -0.029 0.000 0.295 568 T C 0.072 174.900 174.700 0.214 0.000 1.044 568 T CA -0.789 61.417 62.100 0.177 0.000 0.995 568 T CB 1.863 70.825 68.868 0.157 0.000 1.072 568 T HN 0.136 nan 8.240 nan 0.000 0.473 569 H N 1.903 121.045 119.070 0.119 0.000 2.395 569 H HA 0.131 4.671 4.556 -0.027 0.000 0.299 569 H C 1.644 177.024 175.328 0.087 0.000 1.070 569 H CA 1.526 57.631 56.048 0.095 0.000 1.356 569 H CB 0.025 29.827 29.762 0.067 0.000 1.401 569 H HN 0.557 nan 8.280 nan 0.000 0.524 570 I N 0.064 120.761 120.570 0.211 0.000 2.286 570 I HA -0.239 3.914 4.170 -0.029 0.000 0.248 570 I C 2.058 178.264 176.117 0.148 0.000 1.115 570 I CA 1.061 62.459 61.300 0.164 0.000 1.392 570 I CB -1.239 36.859 38.000 0.162 0.000 1.065 570 I HN 0.321 nan 8.210 nan 0.000 0.418 571 F N 2.164 122.125 119.950 0.018 0.000 2.259 571 F HA 0.021 4.534 4.527 -0.023 0.000 0.298 571 F C 2.471 178.264 175.800 -0.011 0.000 1.088 571 F CA 0.762 58.771 58.000 0.014 0.000 1.358 571 F CB -0.447 38.578 39.000 0.041 0.000 1.040 571 F HN 0.013 nan 8.300 nan 0.000 0.505 572 A N -0.067 122.655 122.820 -0.163 0.000 1.902 572 A HA -0.246 4.057 4.320 -0.029 0.000 0.217 572 A C 2.142 179.552 177.584 -0.290 0.000 1.181 572 A CA 1.876 53.749 52.037 -0.273 0.000 0.623 572 A CB -0.931 17.938 19.000 -0.219 0.000 0.818 572 A HN 0.446 nan 8.150 nan 0.000 0.443 573 E N -0.432 119.616 120.200 -0.255 0.000 2.150 573 E HA -0.092 4.241 4.350 -0.029 0.000 0.193 573 E C 1.737 178.255 176.600 -0.136 0.000 0.985 573 E CA 1.244 57.537 56.400 -0.178 0.000 0.814 573 E CB -0.160 29.471 29.700 -0.116 0.000 0.752 573 E HN 0.272 nan 8.360 nan 0.000 0.466 574 V N 0.870 120.701 119.914 -0.137 0.000 2.323 574 V HA -0.199 3.904 4.120 -0.029 0.000 0.244 574 V C 2.372 178.347 176.094 -0.200 0.000 1.041 574 V CA 1.535 63.772 62.300 -0.105 0.000 1.025 574 V CB -0.457 31.381 31.823 0.026 0.000 0.656 574 V HN 0.417 nan 8.190 nan 0.000 0.451 575 L N 0.172 121.149 121.223 -0.410 0.000 2.042 575 L HA -0.222 4.101 4.340 -0.029 0.000 0.210 575 L C 2.661 179.406 176.870 -0.208 0.000 1.076 575 L CA 2.089 56.704 54.840 -0.375 0.000 0.749 575 L CB -0.457 41.287 42.059 -0.525 0.000 0.893 575 L HN 0.357 nan 8.230 nan 0.000 0.432 576 K N -0.213 120.072 120.400 -0.193 0.000 2.057 576 K HA -0.229 4.074 4.320 -0.029 0.000 0.207 576 K C 1.558 178.098 176.600 -0.100 0.000 1.049 576 K CA 1.906 58.112 56.287 -0.134 0.000 0.931 576 K CB -0.070 32.355 32.500 -0.125 0.000 0.714 576 K HN 0.376 nan 8.250 nan 0.000 0.440 577 D N 0.300 120.645 120.400 -0.091 0.000 2.144 577 D HA -0.097 4.526 4.640 -0.029 0.000 0.200 577 D C 1.760 178.027 176.300 -0.055 0.000 0.978 577 D CA 1.143 55.106 54.000 -0.062 0.000 0.833 577 D CB -0.090 40.680 40.800 -0.049 0.000 0.961 577 D HN 0.336 nan 8.370 nan 0.000 0.470 578 A N 0.857 123.639 122.820 -0.063 0.000 1.877 578 A HA -0.126 4.177 4.320 -0.029 0.000 0.216 578 A C 2.369 179.928 177.584 -0.042 0.000 1.186 578 A CA 0.853 52.863 52.037 -0.045 0.000 0.620 578 A CB -0.692 18.282 19.000 -0.042 0.000 0.822 578 A HN 0.167 nan 8.150 nan 0.000 0.443 579 I N -0.558 119.978 120.570 -0.056 0.000 2.226 579 I HA -0.238 3.915 4.170 -0.029 0.000 0.245 579 I C 2.321 178.408 176.117 -0.050 0.000 1.100 579 I CA 1.225 62.496 61.300 -0.049 0.000 1.374 579 I CB -0.217 37.744 38.000 -0.066 0.000 1.057 579 I HN 0.171 nan 8.210 nan 0.000 0.413 580 K N 0.519 120.884 120.400 -0.058 0.000 2.097 580 K HA -0.164 4.139 4.320 -0.029 0.000 0.206 580 K C 1.590 178.167 176.600 -0.038 0.000 1.049 580 K CA 1.358 57.613 56.287 -0.054 0.000 0.933 580 K CB -0.469 31.998 32.500 -0.055 0.000 0.717 580 K HN 0.313 nan 8.250 nan 0.000 0.442 581 D N 1.009 121.389 120.400 -0.033 0.000 2.149 581 D HA -0.119 4.504 4.640 -0.029 0.000 0.201 581 D C 1.759 178.049 176.300 -0.018 0.000 0.972 581 D CA 0.339 54.325 54.000 -0.023 0.000 0.835 581 D CB -0.134 40.654 40.800 -0.021 0.000 0.966 581 D HN 0.002 nan 8.370 nan 0.000 0.476 582 L N 0.640 121.853 121.223 -0.017 0.000 2.093 582 L HA -0.059 4.264 4.340 -0.029 0.000 0.208 582 L C 1.854 178.719 176.870 -0.008 0.000 1.085 582 L CA 1.225 56.059 54.840 -0.009 0.000 0.755 582 L CB -0.390 41.666 42.059 -0.004 0.000 0.904 582 L HN -0.080 nan 8.230 nan 0.000 0.435 583 V N 0.579 120.483 119.914 -0.016 0.000 3.052 583 V HA -0.183 3.920 4.120 -0.029 0.000 0.254 583 V C 2.619 178.702 176.094 -0.019 0.000 1.100 583 V CA 1.080 63.370 62.300 -0.017 0.000 1.112 583 V CB 0.085 31.891 31.823 -0.028 0.000 0.738 583 V HN 0.588 nan 8.190 nan 0.000 0.469 584 M N 0.238 119.826 119.600 -0.021 0.000 2.374 584 M HA -0.073 4.390 4.480 -0.029 0.000 0.264 584 M C 1.699 177.991 176.300 -0.012 0.000 1.067 584 M CA 2.280 57.568 55.300 -0.019 0.000 1.103 584 M CB -0.930 31.658 32.600 -0.020 0.000 1.402 584 M HN 0.342 nan 8.290 nan 0.000 0.444 585 T N -2.288 112.260 114.554 -0.009 0.000 3.086 585 T HA 0.296 4.629 4.350 -0.029 0.000 0.250 585 T C 0.411 175.108 174.700 -0.004 0.000 1.074 585 T CA -0.490 61.606 62.100 -0.006 0.000 0.988 585 T CB 0.002 68.868 68.868 -0.004 0.000 0.988 585 T HN 0.396 nan 8.240 nan 0.000 0.530 586 K N 2.030 122.427 120.400 -0.004 0.000 2.095 586 K HA 0.533 4.835 4.320 -0.029 0.000 0.252 586 K C -2.768 173.832 176.600 -0.001 0.000 0.977 586 K CA -2.172 54.115 56.287 -0.001 0.000 0.900 586 K CB 0.786 33.286 32.500 0.001 0.000 1.060 586 K HN 0.081 nan 8.250 nan 0.000 0.449 587 P HA 0.127 nan 4.420 nan 0.000 0.279 587 P C -1.032 176.270 177.300 0.002 0.000 1.276 587 P CA -0.597 62.504 63.100 0.001 0.000 0.801 587 P CB 0.447 32.148 31.700 0.003 0.000 1.127 588 A N 1.855 124.676 122.820 0.002 0.000 2.466 588 A HA 0.250 4.553 4.320 -0.029 0.000 0.238 588 A C -1.056 176.533 177.584 0.008 0.000 1.074 588 A CA -0.472 51.568 52.037 0.004 0.000 0.774 588 A CB -1.108 17.895 19.000 0.005 0.000 1.015 588 A HN 0.543 nan 8.150 nan 0.000 0.498 589 P HA -0.012 nan 4.420 nan 0.000 0.240 589 P C 1.116 178.419 177.300 0.005 0.000 1.190 589 P CA 0.907 64.013 63.100 0.010 0.000 0.781 589 P CB 0.057 31.768 31.700 0.018 0.000 0.931 590 T N 1.196 115.755 114.554 0.008 0.000 2.699 590 T HA -0.185 4.148 4.350 -0.029 0.000 0.268 590 T C 1.977 176.670 174.700 -0.011 0.000 1.036 590 T CA 1.926 64.029 62.100 0.005 0.000 1.147 590 T CB -1.202 67.674 68.868 0.013 0.000 0.862 590 T HN 0.372 nan 8.240 nan 0.000 0.446 591 C N 1.998 121.291 119.300 -0.012 0.000 2.422 591 C HA 0.046 4.489 4.460 -0.029 0.000 0.286 591 C C 1.842 176.811 174.990 -0.035 0.000 1.412 591 C CA -0.123 58.883 59.018 -0.021 0.000 1.786 591 C CB -1.418 26.313 27.740 -0.015 0.000 1.835 591 C HN 0.367 nan 8.230 nan 0.000 0.533 592 N N 1.147 119.826 118.700 -0.034 0.000 2.322 592 N HA 0.299 5.022 4.740 -0.029 0.000 0.194 592 N C 0.198 175.654 175.510 -0.091 0.000 1.126 592 N CA 0.156 53.177 53.050 -0.049 0.000 0.845 592 N CB -0.122 38.350 38.487 -0.026 0.000 0.976 592 N HN 0.624 nan 8.380 nan 0.000 0.475 593 I N 1.849 122.361 120.570 -0.096 0.000 2.529 593 I HA 0.047 4.200 4.170 -0.029 0.000 0.284 593 I C 0.500 176.471 176.117 -0.244 0.000 1.082 593 I CA -0.131 61.077 61.300 -0.154 0.000 1.406 593 I CB 0.580 38.522 38.000 -0.096 0.000 1.405 593 I HN -0.232 nan 8.210 nan 0.000 0.548 594 R N 5.322 125.546 120.500 -0.459 0.000 2.732 594 R HA 0.794 5.117 4.340 -0.029 0.000 0.278 594 R C -1.076 174.932 176.300 -0.486 0.000 0.976 594 R CA -0.839 54.920 56.100 -0.568 0.000 0.963 594 R CB 2.035 31.740 30.300 -0.992 0.000 1.150 594 R HN 0.344 nan 8.270 nan 0.000 0.478 595 V N -0.152 119.625 119.914 -0.228 0.000 2.971 595 V HA 0.598 4.701 4.120 -0.029 0.000 0.309 595 V C -0.321 175.781 176.094 0.014 0.000 1.130 595 V CA -0.788 61.459 62.300 -0.087 0.000 0.964 595 V CB 2.351 34.104 31.823 -0.117 0.000 1.029 595 V HN 0.855 nan 8.190 nan 0.000 0.427 596 T N 1.599 116.193 114.554 0.068 0.000 2.932 596 T HA 0.597 4.930 4.350 -0.029 0.000 0.318 596 T C -1.223 173.470 174.700 -0.012 0.000 1.265 596 T CA -0.259 61.860 62.100 0.031 0.000 1.036 596 T CB 1.836 70.735 68.868 0.050 0.000 1.209 596 T HN 0.494 nan 8.240 nan 0.000 0.484 597 V N 2.886 122.763 119.914 -0.062 0.000 2.686 597 V HA 0.419 4.522 4.120 -0.029 0.000 0.295 597 V C 0.505 176.530 176.094 -0.114 0.000 1.055 597 V CA -0.492 61.745 62.300 -0.105 0.000 1.050 597 V CB 1.078 32.811 31.823 -0.150 0.000 0.984 597 V HN 1.000 nan 8.190 nan 0.000 0.482 598 C N 4.586 123.794 119.300 -0.152 0.000 2.364 598 C HA 0.630 5.073 4.460 -0.029 0.000 0.324 598 C C 0.346 175.152 174.990 -0.308 0.000 1.234 598 C CA -0.479 58.367 59.018 -0.288 0.000 1.417 598 C CB 0.698 28.195 27.740 -0.404 0.000 2.101 598 C HN 0.924 nan 8.230 nan 0.000 0.466 599 S N 4.787 120.339 115.700 -0.246 0.000 2.442 599 S HA 0.609 5.062 4.470 -0.029 0.000 0.297 599 S C -0.869 173.602 174.600 -0.215 0.000 1.131 599 S CA -0.243 57.910 58.200 -0.079 0.000 1.092 599 S CB 0.478 63.701 63.200 0.038 0.000 0.998 599 S HN 0.586 nan 8.310 nan 0.000 0.478 600 F N 2.087 122.106 119.950 0.115 0.000 2.391 600 F HA 0.268 4.777 4.527 -0.029 0.000 0.359 600 F C 1.184 177.036 175.800 0.087 0.000 1.122 600 F CA -0.910 57.155 58.000 0.108 0.000 1.120 600 F CB 0.788 39.884 39.000 0.161 0.000 1.142 600 F HN 0.459 nan 8.300 nan 0.000 0.483 601 D N 0.996 121.513 120.400 0.196 0.000 2.158 601 D HA -0.193 4.430 4.640 -0.029 0.000 0.197 601 D C 1.131 177.512 176.300 0.134 0.000 0.995 601 D CA 1.751 55.828 54.000 0.128 0.000 0.846 601 D CB 0.072 40.922 40.800 0.083 0.000 0.941 601 D HN 0.525 nan 8.370 nan 0.000 0.456 602 D N -1.123 119.375 120.400 0.164 0.000 2.433 602 D HA 0.296 4.919 4.640 -0.029 0.000 0.211 602 D C 1.073 177.451 176.300 0.131 0.000 1.114 602 D CA 0.559 54.633 54.000 0.123 0.000 0.837 602 D CB 1.064 41.921 40.800 0.095 0.000 0.984 602 D HN 0.206 nan 8.370 nan 0.000 0.505 603 G N 0.730 109.646 108.800 0.193 0.000 2.758 603 G HA2 -0.162 3.781 3.960 -0.029 0.000 0.686 603 G HA3 -0.162 3.781 3.960 -0.029 0.000 0.686 603 G C -0.673 174.249 174.900 0.037 0.000 1.389 603 G CA -0.689 44.499 45.100 0.147 0.000 0.845 603 G HN 0.111 nan 8.290 nan 0.000 0.572 604 V N 1.346 121.241 119.914 -0.032 0.000 2.409 604 V HA 0.405 4.508 4.120 -0.029 0.000 0.291 604 V C -0.433 175.636 176.094 -0.042 0.000 1.020 604 V CA -0.867 61.354 62.300 -0.132 0.000 0.848 604 V CB 1.898 33.494 31.823 -0.379 0.000 0.990 604 V HN 0.704 nan 8.190 nan 0.000 0.430 605 D N 5.536 125.912 120.400 -0.041 0.000 2.483 605 D HA 0.264 4.887 4.640 -0.029 0.000 0.220 605 D C 0.160 176.405 176.300 -0.091 0.000 1.173 605 D CA 0.050 54.048 54.000 -0.003 0.000 0.964 605 D CB 1.020 41.824 40.800 0.008 0.000 1.046 605 D HN 0.391 nan 8.370 nan 0.000 0.517 606 L N 3.760 124.883 121.223 -0.167 0.000 2.490 606 L HA 0.098 4.421 4.340 -0.029 0.000 0.274 606 L C -0.822 175.952 176.870 -0.160 0.000 1.201 606 L CA -1.216 53.432 54.840 -0.320 0.000 0.869 606 L CB -0.300 41.379 42.059 -0.634 0.000 1.123 606 L HN 0.148 nan 8.230 nan 0.000 0.484 607 P HA 0.000 nan 4.420 nan 0.000 0.216 607 P CA 0.000 63.049 63.100 -0.084 0.000 0.800 607 P CB 0.000 31.651 31.700 -0.083 0.000 0.726