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 2ela_1_A DATA FIRST_RESID 496 DATA SEQUENCE SILHQLFIVR FLGSMEVKSD DHPDVVYETM RQILAARAIH NIFRMTESHL DATA SEQUENCE LVTCDCLKLI DPQTQVTRLT FPLPCVVLYA THQENKRLFG FVLRTSXXXX DATA SEQUENCE XXXLSSVCYI FESNNEGEKI CDSVGLAKQI ALHAELDR 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 496 S HA 0.000 nan 4.470 nan 0.000 0.327 496 S C 0.000 174.586 174.600 -0.024 0.000 1.055 496 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 496 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 497 I N 1.775 122.335 120.570 -0.016 0.000 3.042 497 I HA 0.573 4.743 4.170 -0.000 0.000 0.310 497 I C -1.369 174.754 176.117 0.009 0.000 1.117 497 I CA -1.114 60.184 61.300 -0.003 0.000 1.003 497 I CB 1.717 39.717 38.000 0.001 0.000 1.228 497 I HN 0.465 nan 8.210 nan 0.000 0.443 498 L N 4.179 125.415 121.223 0.022 0.000 2.287 498 L HA 0.476 4.816 4.340 -0.000 0.000 0.287 498 L C -0.825 176.088 176.870 0.072 0.000 1.022 498 L CA 0.202 55.057 54.840 0.026 0.000 0.814 498 L CB 0.443 42.502 42.059 0.001 0.000 1.217 498 L HN 0.557 nan 8.230 nan 0.000 0.420 499 H N 5.143 124.177 119.070 -0.059 0.000 2.941 499 H HA 0.314 4.870 4.556 -0.000 0.000 0.291 499 H C -1.548 173.709 175.328 -0.118 0.000 1.361 499 H CA -0.310 55.695 56.048 -0.071 0.000 1.606 499 H CB 0.762 30.486 29.762 -0.062 0.000 1.848 499 H HN 0.742 nan 8.280 nan 0.000 0.601 500 Q N 4.218 123.900 119.800 -0.196 0.000 2.316 500 Q HA 0.398 4.738 4.340 -0.000 0.000 0.264 500 Q C -0.609 175.090 176.000 -0.502 0.000 0.987 500 Q CA -1.142 54.459 55.803 -0.336 0.000 0.852 500 Q CB 2.958 31.507 28.738 -0.316 0.000 1.287 500 Q HN 0.350 nan 8.270 nan 0.000 0.448 501 L N 3.123 123.982 121.223 -0.607 0.000 2.317 501 L HA 0.586 4.926 4.340 -0.000 0.000 0.281 501 L C -0.741 175.656 176.870 -0.788 0.000 1.024 501 L CA -0.219 54.313 54.840 -0.513 0.000 0.810 501 L CB 0.577 42.429 42.059 -0.345 0.000 1.240 501 L HN 0.622 nan 8.230 nan 0.000 0.427 502 F N 2.362 122.196 119.950 -0.194 0.000 2.578 502 F HA 0.498 5.025 4.527 0.000 0.000 0.311 502 F C 0.330 176.057 175.800 -0.121 0.000 1.094 502 F CA -0.623 57.277 58.000 -0.168 0.000 0.923 502 F CB 1.751 40.648 39.000 -0.173 0.000 1.230 502 F HN 0.186 nan 8.300 nan 0.000 0.450 503 I N 4.034 124.663 120.570 0.097 0.000 2.441 503 I HA 0.456 4.626 4.170 -0.000 0.000 0.287 503 I C -0.316 175.904 176.117 0.171 0.000 1.049 503 I CA -0.492 60.899 61.300 0.151 0.000 1.381 503 I CB 0.749 38.827 38.000 0.129 0.000 1.409 503 I HN 0.436 nan 8.210 nan 0.000 0.523 504 V N 3.597 123.631 119.914 0.200 0.000 3.159 504 V HA 0.684 4.804 4.120 -0.000 0.000 0.308 504 V C -0.770 175.509 176.094 0.309 0.000 1.190 504 V CA -1.053 61.382 62.300 0.225 0.000 1.037 504 V CB 2.323 34.232 31.823 0.144 0.000 1.060 504 V HN 0.699 nan 8.190 nan 0.000 0.437 505 R N 1.549 122.282 120.500 0.389 0.000 2.502 505 R HA 0.531 4.871 4.340 -0.000 0.000 0.300 505 R C -1.583 175.003 176.300 0.477 0.000 0.984 505 R CA -0.436 55.887 56.100 0.371 0.000 0.882 505 R CB 2.306 32.744 30.300 0.230 0.000 1.180 505 R HN 0.786 nan 8.270 nan 0.000 0.444 506 F N 4.050 124.168 119.950 0.279 0.000 2.467 506 F HA 0.163 4.690 4.527 0.000 0.000 0.362 506 F C 0.428 176.175 175.800 -0.088 0.000 1.090 506 F CA -0.183 57.807 58.000 -0.017 0.000 1.202 506 F CB 0.600 39.606 39.000 0.010 0.000 1.113 506 F HN 0.509 nan 8.300 nan 0.000 0.541 507 L N 4.400 125.098 121.223 -0.876 0.000 2.362 507 L HA 0.462 4.802 4.340 -0.000 0.000 0.204 507 L C 1.089 177.353 176.870 -1.011 0.000 1.060 507 L CA 0.478 54.891 54.840 -0.712 0.000 0.827 507 L CB -0.431 41.382 42.059 -0.410 0.000 1.027 507 L HN 0.802 nan 8.230 nan 0.000 0.474 508 G N -0.658 107.204 108.800 -1.563 0.000 2.316 508 G HA2 0.371 4.331 3.960 -0.000 0.000 0.296 508 G HA3 0.371 4.331 3.960 -0.000 0.000 0.296 508 G C -1.612 172.955 174.900 -0.556 0.000 1.399 508 G CA 0.091 44.592 45.100 -0.998 0.000 0.833 508 G HN 0.065 nan 8.290 nan 0.000 0.565 509 S N -1.225 114.342 115.700 -0.221 0.000 2.579 509 S HA 0.881 5.351 4.470 -0.000 0.000 0.272 509 S C -0.788 173.678 174.600 -0.224 0.000 1.141 509 S CA -0.737 57.315 58.200 -0.247 0.000 0.843 509 S CB 2.146 65.147 63.200 -0.332 0.000 1.122 509 S HN 0.886 nan 8.310 nan 0.000 0.468 510 M N 1.566 121.013 119.600 -0.254 0.000 2.421 510 M HA 0.395 4.875 4.480 -0.000 0.000 0.287 510 M C -0.947 175.251 176.300 -0.169 0.000 1.183 510 M CA -0.338 54.857 55.300 -0.175 0.000 0.916 510 M CB 2.657 35.174 32.600 -0.138 0.000 1.701 510 M HN 0.989 nan 8.290 nan 0.000 0.470 511 E N 2.378 122.508 120.200 -0.117 0.000 2.373 511 E HA 0.473 4.823 4.350 -0.000 0.000 0.267 511 E C -1.251 175.306 176.600 -0.073 0.000 1.032 511 E CA -0.585 55.763 56.400 -0.087 0.000 0.889 511 E CB 0.974 30.641 29.700 -0.054 0.000 0.984 511 E HN 0.490 nan 8.360 nan 0.000 0.425 512 V N 0.377 120.256 119.914 -0.060 0.000 3.158 512 V HA 0.543 4.663 4.120 -0.000 0.000 0.311 512 V C -0.641 175.437 176.094 -0.028 0.000 1.181 512 V CA -1.299 60.972 62.300 -0.048 0.000 1.054 512 V CB 1.546 33.333 31.823 -0.059 0.000 1.085 512 V HN 0.683 nan 8.190 nan 0.000 0.446 513 K N 0.445 120.832 120.400 -0.022 0.000 2.202 513 K HA 0.431 4.751 4.320 -0.000 0.000 0.264 513 K C 0.129 176.725 176.600 -0.007 0.000 1.010 513 K CA -0.155 56.125 56.287 -0.011 0.000 0.940 513 K CB 0.947 33.441 32.500 -0.010 0.000 0.983 513 K HN 0.706 nan 8.250 nan 0.000 0.475 514 S N 2.825 118.526 115.700 0.002 0.000 4.183 514 S HA 0.012 4.482 4.470 -0.000 0.000 0.195 514 S C -0.004 174.600 174.600 0.007 0.000 1.421 514 S CA -0.259 57.945 58.200 0.008 0.000 0.920 514 S CB -0.420 62.788 63.200 0.015 0.000 1.525 514 S HN 0.464 nan 8.310 nan 0.000 0.447 515 D N 2.865 123.266 120.400 0.003 0.000 1.971 515 D HA 0.076 4.716 4.640 -0.000 0.000 0.300 515 D C 0.680 176.987 176.300 0.012 0.000 1.091 515 D CA 0.692 54.696 54.000 0.007 0.000 0.835 515 D CB 0.075 40.880 40.800 0.007 0.000 1.002 515 D HN 0.600 nan 8.370 nan 0.000 0.343 516 D N -3.317 117.095 120.400 0.020 0.000 3.691 516 D HA -0.017 4.623 4.640 -0.000 0.000 0.377 516 D C -0.390 175.942 176.300 0.052 0.000 0.761 516 D CA -0.321 53.694 54.000 0.024 0.000 0.869 516 D CB -1.016 39.800 40.800 0.028 0.000 1.713 516 D HN 0.250 nan 8.370 nan 0.000 0.229 517 H N -0.076 118.949 119.070 -0.074 0.000 2.572 517 H HA 0.516 5.072 4.556 0.000 0.000 0.359 517 H C -2.047 173.182 175.328 -0.165 0.000 1.134 517 H CA -1.873 54.118 56.048 -0.096 0.000 1.187 517 H CB 2.441 32.163 29.762 -0.066 0.000 1.597 517 H HN -0.345 nan 8.280 nan 0.000 0.524 518 P HA -0.154 nan 4.420 nan 0.000 0.221 518 P C 0.474 177.248 177.300 -0.877 0.000 1.141 518 P CA 1.200 63.803 63.100 -0.828 0.000 0.794 518 P CB 0.318 31.518 31.700 -0.832 0.000 0.764 519 D N -1.349 118.804 120.400 -0.412 0.000 2.218 519 D HA -0.098 4.542 4.640 -0.000 0.000 0.204 519 D C 1.930 178.158 176.300 -0.119 0.000 0.976 519 D CA 0.789 54.747 54.000 -0.071 0.000 0.853 519 D CB -0.595 40.348 40.800 0.239 0.000 0.939 519 D HN 0.024 nan 8.370 nan 0.000 0.481 520 V N 0.504 120.328 119.914 -0.150 0.000 2.332 520 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 520 V C 2.613 178.611 176.094 -0.161 0.000 1.055 520 V CA 1.108 63.338 62.300 -0.116 0.000 1.038 520 V CB -0.548 31.212 31.823 -0.105 0.000 0.651 520 V HN 0.078 nan 8.190 nan 0.000 0.450 521 V N -0.884 118.855 119.914 -0.292 0.000 2.261 521 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 521 V C 2.172 178.195 176.094 -0.118 0.000 1.047 521 V CA 2.249 64.387 62.300 -0.270 0.000 1.015 521 V CB -0.891 30.692 31.823 -0.400 0.000 0.642 521 V HN 0.533 nan 8.190 nan 0.000 0.446 522 Y N 0.590 120.859 120.300 -0.053 0.000 2.128 522 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 522 Y C 2.698 178.608 175.900 0.017 0.000 1.154 522 Y CA 1.533 59.632 58.100 -0.001 0.000 1.149 522 Y CB -0.303 38.123 38.460 -0.057 0.000 0.976 522 Y HN 0.298 nan 8.280 nan 0.000 0.505 523 E N -0.295 119.983 120.200 0.129 0.000 2.110 523 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 523 E C 2.084 178.694 176.600 0.017 0.000 0.988 523 E CA 1.718 58.157 56.400 0.066 0.000 0.804 523 E CB -0.176 29.544 29.700 0.033 0.000 0.745 523 E HN 0.394 nan 8.360 nan 0.000 0.458 524 T N 0.855 115.399 114.554 -0.018 0.000 2.821 524 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 524 T C 1.860 176.526 174.700 -0.057 0.000 1.046 524 T CA 0.923 62.986 62.100 -0.061 0.000 1.139 524 T CB -0.075 68.729 68.868 -0.107 0.000 0.871 524 T HN 0.120 nan 8.240 nan 0.000 0.454 525 M N 0.533 120.129 119.600 -0.008 0.000 2.117 525 M HA -0.079 4.401 4.480 -0.000 0.000 0.262 525 M C 2.591 178.878 176.300 -0.022 0.000 1.065 525 M CA 1.501 56.798 55.300 -0.004 0.000 1.114 525 M CB -0.328 32.333 32.600 0.101 0.000 1.361 525 M HN 0.071 nan 8.290 nan 0.000 0.408 526 R N 0.447 120.954 120.500 0.012 0.000 2.070 526 R HA -0.199 4.141 4.340 -0.000 0.000 0.233 526 R C 2.140 178.417 176.300 -0.037 0.000 1.137 526 R CA 1.920 58.013 56.100 -0.012 0.000 0.945 526 R CB -0.387 29.923 30.300 0.017 0.000 0.845 526 R HN 0.450 nan 8.270 nan 0.000 0.430 527 Q N -0.015 119.764 119.800 -0.034 0.000 2.170 527 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 527 Q C 2.013 177.974 176.000 -0.064 0.000 0.976 527 Q CA 1.269 57.045 55.803 -0.044 0.000 0.858 527 Q CB 0.118 28.831 28.738 -0.042 0.000 0.907 527 Q HN 0.340 nan 8.270 nan 0.000 0.433 528 I N 0.392 120.908 120.570 -0.090 0.000 2.233 528 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 528 I C 2.197 178.238 176.117 -0.126 0.000 1.093 528 I CA 1.073 62.297 61.300 -0.126 0.000 1.380 528 I CB -0.979 36.911 38.000 -0.183 0.000 1.067 528 I HN 0.327 nan 8.210 nan 0.000 0.413 529 L N 0.606 121.758 121.223 -0.118 0.000 2.083 529 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 529 L C 2.774 179.575 176.870 -0.115 0.000 1.083 529 L CA 1.334 56.099 54.840 -0.125 0.000 0.752 529 L CB -0.644 41.348 42.059 -0.112 0.000 0.899 529 L HN 0.178 nan 8.230 nan 0.000 0.433 530 A N -0.032 122.736 122.820 -0.088 0.000 1.873 530 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 530 A C 2.544 180.089 177.584 -0.065 0.000 1.186 530 A CA 1.638 53.628 52.037 -0.077 0.000 0.616 530 A CB -0.802 18.163 19.000 -0.057 0.000 0.823 530 A HN 0.375 nan 8.150 nan 0.000 0.442 531 A N -0.214 122.587 122.820 -0.031 0.000 1.908 531 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 531 A C 2.245 179.876 177.584 0.078 0.000 1.181 531 A CA 1.701 53.776 52.037 0.063 0.000 0.627 531 A CB -0.478 18.547 19.000 0.043 0.000 0.818 531 A HN 0.563 nan 8.150 nan 0.000 0.445 532 R N -0.616 119.859 120.500 -0.041 0.000 2.070 532 R HA -0.090 4.250 4.340 -0.000 0.000 0.233 532 R C 2.549 178.772 176.300 -0.127 0.000 1.137 532 R CA 1.395 57.443 56.100 -0.086 0.000 0.945 532 R CB -0.510 29.691 30.300 -0.165 0.000 0.845 532 R HN 0.507 nan 8.270 nan 0.000 0.430 533 A N 1.059 123.769 122.820 -0.183 0.000 1.902 533 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 533 A C 2.173 179.667 177.584 -0.150 0.000 1.181 533 A CA 1.225 53.130 52.037 -0.221 0.000 0.623 533 A CB -0.522 18.356 19.000 -0.203 0.000 0.818 533 A HN 0.212 nan 8.150 nan 0.000 0.443 534 I N -0.887 119.584 120.570 -0.165 0.000 2.361 534 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 534 I C 1.410 177.309 176.117 -0.363 0.000 1.133 534 I CA 1.051 62.189 61.300 -0.270 0.000 1.413 534 I CB -0.278 37.500 38.000 -0.370 0.000 1.073 534 I HN 0.397 nan 8.210 nan 0.000 0.424 535 H N 0.374 119.417 119.070 -0.046 0.000 2.505 535 H HA 0.165 4.721 4.556 0.000 0.000 0.289 535 H C 0.230 175.557 175.328 -0.001 0.000 1.052 535 H CA -0.063 55.971 56.048 -0.023 0.000 1.156 535 H CB -0.306 29.438 29.762 -0.030 0.000 1.507 535 H HN 0.378 nan 8.280 nan 0.000 0.548 536 N N 1.028 119.765 118.700 0.061 0.000 2.735 536 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 536 N C -0.741 174.879 175.510 0.182 0.000 1.083 536 N CA -0.084 53.049 53.050 0.138 0.000 0.703 536 N CB -0.778 37.810 38.487 0.167 0.000 1.005 536 N HN 0.305 nan 8.380 nan 0.000 0.550 537 I N 0.696 121.281 120.570 0.024 0.000 2.315 537 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 537 I C 0.386 176.447 176.117 -0.093 0.000 1.006 537 I CA -0.369 60.953 61.300 0.038 0.000 1.265 537 I CB 0.648 38.642 38.000 -0.011 0.000 1.387 537 I HN 0.039 nan 8.210 nan 0.000 0.475 538 F N 3.670 123.623 119.950 0.004 0.000 2.747 538 F HA 0.262 4.789 4.527 -0.000 0.000 0.305 538 F C 1.479 177.284 175.800 0.008 0.000 1.065 538 F CA -0.316 57.686 58.000 0.002 0.000 1.230 538 F CB 0.155 39.159 39.000 0.006 0.000 1.027 538 F HN 0.335 nan 8.300 nan 0.000 0.607 539 R N 1.818 122.436 120.500 0.197 0.000 2.758 539 R HA 0.238 4.578 4.340 -0.000 0.000 0.263 539 R C -0.894 175.460 176.300 0.091 0.000 1.010 539 R CA 0.772 56.948 56.100 0.126 0.000 1.114 539 R CB 0.295 30.656 30.300 0.101 0.000 0.985 539 R HN 0.175 nan 8.270 nan 0.000 0.439 540 M N 1.872 121.532 119.600 0.100 0.000 2.365 540 M HA 0.178 4.658 4.480 -0.000 0.000 0.287 540 M C -1.092 175.292 176.300 0.141 0.000 1.154 540 M CA -0.622 54.742 55.300 0.107 0.000 0.941 540 M CB 2.763 35.424 32.600 0.103 0.000 1.704 540 M HN 0.534 nan 8.290 nan 0.000 0.479 541 T N 1.593 116.262 114.554 0.192 0.000 2.728 541 T HA 0.237 4.587 4.350 -0.000 0.000 0.296 541 T C -0.388 174.449 174.700 0.229 0.000 0.940 541 T CA -0.309 61.911 62.100 0.201 0.000 1.013 541 T CB 0.562 69.570 68.868 0.233 0.000 0.912 541 T HN 0.548 nan 8.240 nan 0.000 0.484 542 E N 2.510 122.815 120.200 0.174 0.000 2.249 542 E HA 0.500 4.850 4.350 -0.000 0.000 0.280 542 E C -0.594 176.096 176.600 0.150 0.000 1.016 542 E CA -0.376 56.131 56.400 0.178 0.000 0.830 542 E CB 0.625 30.410 29.700 0.141 0.000 1.081 542 E HN 0.582 nan 8.360 nan 0.000 0.395 543 S N 2.020 117.830 115.700 0.183 0.000 2.720 543 S HA 0.366 4.836 4.470 -0.000 0.000 0.287 543 S C -1.383 173.353 174.600 0.227 0.000 1.168 543 S CA -0.781 57.498 58.200 0.132 0.000 0.832 543 S CB 1.091 64.382 63.200 0.152 0.000 1.166 543 S HN 0.529 nan 8.310 nan 0.000 0.493 544 H N 0.498 119.602 119.070 0.056 0.000 2.504 544 H HA 0.460 5.017 4.556 0.000 0.000 0.322 544 H C -0.969 174.369 175.328 0.015 0.000 1.055 544 H CA -0.800 55.268 56.048 0.033 0.000 1.231 544 H CB 1.248 31.015 29.762 0.008 0.000 1.417 544 H HN 0.184 nan 8.280 nan 0.000 0.472 545 L N 5.523 126.821 121.223 0.126 0.000 2.265 545 L HA 0.201 4.541 4.340 -0.000 0.000 0.288 545 L C -1.124 175.770 176.870 0.040 0.000 1.058 545 L CA -0.270 54.593 54.840 0.038 0.000 0.809 545 L CB 0.567 42.596 42.059 -0.051 0.000 1.179 545 L HN 0.512 nan 8.230 nan 0.000 0.429 546 L N 6.986 128.195 121.223 -0.024 0.000 2.307 546 L HA 0.566 4.906 4.340 -0.000 0.000 0.284 546 L C -1.240 175.561 176.870 -0.115 0.000 1.023 546 L CA -0.562 54.209 54.840 -0.116 0.000 0.810 546 L CB 1.899 43.856 42.059 -0.170 0.000 1.231 546 L HN 0.431 nan 8.230 nan 0.000 0.423 547 V N 4.458 124.300 119.914 -0.120 0.000 2.384 547 V HA 0.567 4.687 4.120 -0.000 0.000 0.287 547 V C 0.412 176.433 176.094 -0.121 0.000 1.020 547 V CA -0.351 61.889 62.300 -0.101 0.000 0.850 547 V CB 1.730 33.533 31.823 -0.034 0.000 0.987 547 V HN 0.955 nan 8.190 nan 0.000 0.436 548 T N -0.103 114.391 114.554 -0.100 0.000 2.888 548 T HA 0.248 4.598 4.350 -0.000 0.000 0.288 548 T C 1.112 175.783 174.700 -0.049 0.000 1.063 548 T CA -0.058 62.005 62.100 -0.063 0.000 1.010 548 T CB 1.450 70.291 68.868 -0.045 0.000 1.214 548 T HN 0.794 nan 8.240 nan 0.000 0.533 549 C N -0.698 118.588 119.300 -0.024 0.000 2.491 549 C HA 0.209 4.669 4.460 -0.000 0.000 0.277 549 C C 1.258 176.237 174.990 -0.017 0.000 1.455 549 C CA 0.265 59.272 59.018 -0.019 0.000 1.758 549 C CB -1.451 26.289 27.740 0.001 0.000 1.745 549 C HN 0.782 nan 8.230 nan 0.000 0.558 550 D N 0.160 120.549 120.400 -0.019 0.000 2.422 550 D HA 0.174 4.814 4.640 -0.000 0.000 0.218 550 D C 1.017 177.303 176.300 -0.023 0.000 1.047 550 D CA 1.292 55.284 54.000 -0.014 0.000 0.885 550 D CB 0.901 41.698 40.800 -0.006 0.000 1.035 550 D HN 0.799 nan 8.370 nan 0.000 0.502 551 C N -1.207 118.070 119.300 -0.038 0.000 3.211 551 C HA 0.659 5.119 4.460 -0.000 0.000 0.350 551 C C -1.828 173.124 174.990 -0.064 0.000 1.413 551 C CA -1.203 57.791 59.018 -0.040 0.000 1.203 551 C CB 0.437 28.166 27.740 -0.019 0.000 1.506 551 C HN -0.045 nan 8.230 nan 0.000 0.448 552 L N 1.781 122.978 121.223 -0.045 0.000 2.322 552 L HA 0.759 5.099 4.340 -0.000 0.000 0.281 552 L C 0.058 176.971 176.870 0.072 0.000 1.014 552 L CA 0.173 54.975 54.840 -0.063 0.000 0.815 552 L CB 1.433 43.355 42.059 -0.228 0.000 1.247 552 L HN 0.800 nan 8.230 nan 0.000 0.421 553 K N 3.789 124.206 120.400 0.029 0.000 2.426 553 K HA 0.649 4.969 4.320 -0.000 0.000 0.251 553 K C -1.611 175.025 176.600 0.059 0.000 0.941 553 K CA -0.900 55.413 56.287 0.044 0.000 0.808 553 K CB 2.584 35.076 32.500 -0.014 0.000 1.265 553 K HN 0.221 nan 8.250 nan 0.000 0.432 554 L N 4.223 125.497 121.223 0.084 0.000 2.298 554 L HA 0.531 4.871 4.340 -0.000 0.000 0.284 554 L C -0.346 176.556 176.870 0.053 0.000 1.013 554 L CA -0.394 54.500 54.840 0.091 0.000 0.824 554 L CB 0.879 43.032 42.059 0.158 0.000 1.221 554 L HN 0.581 nan 8.230 nan 0.000 0.418 555 I N 1.683 122.285 120.570 0.054 0.000 2.603 555 I HA 0.247 4.416 4.170 -0.000 0.000 0.300 555 I C -0.042 176.056 176.117 -0.032 0.000 1.017 555 I CA -0.758 60.553 61.300 0.018 0.000 1.098 555 I CB 2.595 40.615 38.000 0.033 0.000 1.279 555 I HN 0.498 nan 8.210 nan 0.000 0.437 556 D N 6.433 126.801 120.400 -0.053 0.000 2.325 556 D HA 0.184 4.824 4.640 -0.000 0.000 0.251 556 D C -1.761 174.426 176.300 -0.190 0.000 1.196 556 D CA -1.455 52.492 54.000 -0.087 0.000 0.866 556 D CB 1.382 42.155 40.800 -0.044 0.000 1.101 556 D HN 0.170 nan 8.370 nan 0.000 0.476 557 P HA -0.243 nan 4.420 nan 0.000 0.217 557 P C 0.986 178.162 177.300 -0.207 0.000 1.162 557 P CA 1.252 64.032 63.100 -0.534 0.000 0.901 557 P CB 0.222 31.658 31.700 -0.439 0.000 0.793 558 Q N -1.118 118.616 119.800 -0.109 0.000 2.089 558 Q HA -0.077 4.263 4.340 -0.000 0.000 0.195 558 Q C 2.081 178.061 176.000 -0.034 0.000 0.963 558 Q CA 2.302 58.076 55.803 -0.048 0.000 0.834 558 Q CB -1.426 27.297 28.738 -0.025 0.000 0.906 558 Q HN 0.283 nan 8.270 nan 0.000 0.452 559 T N -2.490 112.043 114.554 -0.036 0.000 3.023 559 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 559 T C 0.464 175.152 174.700 -0.020 0.000 1.093 559 T CA 0.727 62.814 62.100 -0.022 0.000 1.129 559 T CB 0.037 68.895 68.868 -0.017 0.000 0.899 559 T HN 0.301 nan 8.240 nan 0.000 0.491 560 Q N -0.322 119.458 119.800 -0.034 0.000 2.489 560 Q HA -0.117 4.223 4.340 -0.000 0.000 0.259 560 Q C -0.509 175.484 176.000 -0.010 0.000 0.934 560 Q CA 0.347 56.139 55.803 -0.018 0.000 1.131 560 Q CB -2.554 26.185 28.738 0.002 0.000 1.472 560 Q HN 0.580 nan 8.270 nan 0.000 0.560 561 V N 1.438 121.342 119.914 -0.017 0.000 2.509 561 V HA 0.231 4.351 4.120 -0.000 0.000 0.284 561 V C 0.906 176.991 176.094 -0.014 0.000 1.047 561 V CA 0.041 62.334 62.300 -0.013 0.000 0.952 561 V CB 1.816 33.632 31.823 -0.013 0.000 0.988 561 V HN 0.140 nan 8.190 nan 0.000 0.469 562 T N 6.229 120.774 114.554 -0.015 0.000 2.752 562 T HA 0.144 4.494 4.350 -0.000 0.000 0.295 562 T C 1.341 176.023 174.700 -0.030 0.000 0.923 562 T CA -0.312 61.776 62.100 -0.020 0.000 1.112 562 T CB 0.230 69.081 68.868 -0.028 0.000 0.884 562 T HN 0.801 nan 8.240 nan 0.000 0.525 563 R N 3.464 123.951 120.500 -0.022 0.000 2.127 563 R HA 0.220 4.559 4.340 -0.000 0.000 0.217 563 R C 0.140 176.397 176.300 -0.072 0.000 1.074 563 R CA 0.494 56.576 56.100 -0.029 0.000 0.991 563 R CB 0.004 30.303 30.300 -0.001 0.000 0.895 563 R HN 0.430 nan 8.270 nan 0.000 0.450 564 L N 1.035 122.198 121.223 -0.100 0.000 2.465 564 L HA 0.409 4.749 4.340 -0.000 0.000 0.257 564 L C -1.047 175.624 176.870 -0.332 0.000 0.988 564 L CA -0.940 53.740 54.840 -0.268 0.000 0.827 564 L CB 2.650 44.532 42.059 -0.295 0.000 1.397 564 L HN 0.131 nan 8.230 nan 0.000 0.410 565 T N -1.612 112.614 114.554 -0.546 0.000 2.916 565 T HA 0.758 5.108 4.350 -0.000 0.000 0.298 565 T C -1.075 173.258 174.700 -0.611 0.000 1.031 565 T CA -0.567 61.303 62.100 -0.383 0.000 0.993 565 T CB 1.351 70.106 68.868 -0.188 0.000 1.045 565 T HN 0.188 nan 8.240 nan 0.000 0.454 566 F N 1.815 121.714 119.950 -0.086 0.000 2.507 566 F HA 0.529 5.056 4.527 0.000 0.000 0.328 566 F C -2.631 173.118 175.800 -0.085 0.000 1.136 566 F CA -2.731 55.221 58.000 -0.080 0.000 0.930 566 F CB 2.008 40.931 39.000 -0.128 0.000 1.166 566 F HN 0.331 nan 8.300 nan 0.000 0.436 567 P HA 0.012 nan 4.420 nan 0.000 0.266 567 P C 0.851 178.173 177.300 0.037 0.000 1.215 567 P CA -0.037 63.091 63.100 0.046 0.000 0.763 567 P CB 0.749 32.474 31.700 0.043 0.000 0.806 568 L N 8.231 129.452 121.223 -0.004 0.000 2.081 568 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 568 L C -0.746 176.122 176.870 -0.004 0.000 1.080 568 L CA 2.489 57.306 54.840 -0.037 0.000 0.754 568 L CB -1.810 40.218 42.059 -0.053 0.000 0.893 568 L HN 0.430 nan 8.230 nan 0.000 0.433 569 P HA -0.071 nan 4.420 nan 0.000 0.230 569 P C 1.445 178.777 177.300 0.054 0.000 1.158 569 P CA 1.086 64.207 63.100 0.034 0.000 0.769 569 P CB -0.282 31.436 31.700 0.030 0.000 0.807 570 C N -0.952 118.388 119.300 0.066 0.000 2.673 570 C HA 0.137 4.597 4.460 -0.000 0.000 0.264 570 C C 1.301 176.363 174.990 0.121 0.000 1.304 570 C CA -0.059 59.017 59.018 0.098 0.000 1.727 570 C CB -0.684 27.130 27.740 0.123 0.000 1.932 570 C HN 0.009 nan 8.230 nan 0.000 0.563 571 V N 1.921 121.885 119.914 0.084 0.000 2.287 571 V HA 0.052 4.172 4.120 -0.000 0.000 0.246 571 V C 1.118 177.304 176.094 0.153 0.000 1.165 571 V CA 0.751 63.105 62.300 0.090 0.000 1.088 571 V CB 0.508 32.272 31.823 -0.100 0.000 1.242 571 V HN 0.355 nan 8.190 nan 0.000 0.497 572 V N 6.399 126.410 119.914 0.161 0.000 2.951 572 V HA 0.266 4.386 4.120 -0.000 0.000 0.255 572 V C 0.506 176.666 176.094 0.110 0.000 1.088 572 V CA 1.317 63.693 62.300 0.126 0.000 1.109 572 V CB 0.014 31.889 31.823 0.086 0.000 0.724 572 V HN 0.633 nan 8.190 nan 0.000 0.471 573 L N 0.365 121.672 121.223 0.140 0.000 2.472 573 L HA 0.540 4.880 4.340 -0.000 0.000 0.260 573 L C -1.523 175.435 176.870 0.146 0.000 0.963 573 L CA -1.012 53.834 54.840 0.009 0.000 0.829 573 L CB 2.390 44.405 42.059 -0.073 0.000 1.348 573 L HN 0.329 nan 8.230 nan 0.000 0.408 574 Y N 1.002 121.298 120.300 -0.007 0.000 2.521 574 Y HA 0.905 5.455 4.550 0.000 0.000 0.328 574 Y C -0.994 174.913 175.900 0.011 0.000 1.151 574 Y CA -0.993 57.114 58.100 0.011 0.000 1.054 574 Y CB 1.473 40.017 38.460 0.141 0.000 1.338 574 Y HN 0.738 nan 8.280 nan 0.000 0.453 575 A N 1.270 124.143 122.820 0.088 0.000 2.583 575 A HA 0.682 5.002 4.320 -0.000 0.000 0.292 575 A C -1.279 176.470 177.584 0.274 0.000 1.045 575 A CA -0.252 51.871 52.037 0.144 0.000 0.672 575 A CB 1.322 20.293 19.000 -0.049 0.000 1.283 575 A HN 1.189 nan 8.150 nan 0.000 0.419 576 T N -0.387 114.370 114.554 0.338 0.000 2.952 576 T HA 0.532 4.882 4.350 -0.000 0.000 0.286 576 T C -0.511 174.372 174.700 0.305 0.000 1.024 576 T CA -0.381 61.926 62.100 0.346 0.000 1.029 576 T CB 0.688 69.722 68.868 0.278 0.000 1.094 576 T HN 0.695 nan 8.240 nan 0.000 0.515 577 H N 2.592 121.761 119.070 0.165 0.000 2.580 577 H HA 0.180 4.736 4.556 -0.000 0.000 0.322 577 H C 1.507 176.815 175.328 -0.034 0.000 1.082 577 H CA 0.012 56.078 56.048 0.029 0.000 1.383 577 H CB 1.502 31.260 29.762 -0.006 0.000 1.450 577 H HN 0.839 nan 8.280 nan 0.000 0.505 578 Q N 3.103 122.795 119.800 -0.181 0.000 2.181 578 Q HA -0.167 4.173 4.340 -0.000 0.000 0.205 578 Q C 0.437 176.477 176.000 0.067 0.000 0.980 578 Q CA 1.689 57.452 55.803 -0.067 0.000 0.862 578 Q CB 0.009 28.632 28.738 -0.191 0.000 0.905 578 Q HN 0.691 nan 8.270 nan 0.000 0.429 579 E N 0.362 120.719 120.200 0.261 0.000 2.474 579 E HA 0.108 4.457 4.350 -0.000 0.000 0.195 579 E C -0.348 176.296 176.600 0.072 0.000 1.039 579 E CA -0.165 56.326 56.400 0.152 0.000 0.881 579 E CB 0.406 30.184 29.700 0.129 0.000 0.970 579 E HN 0.198 nan 8.360 nan 0.000 0.486 580 N N 0.777 119.541 118.700 0.106 0.000 3.112 580 N HA 0.007 4.747 4.740 -0.000 0.000 0.231 580 N C -0.137 175.430 175.510 0.094 0.000 1.385 580 N CA -0.145 52.929 53.050 0.041 0.000 0.790 580 N CB 0.556 39.008 38.487 -0.058 0.000 1.563 580 N HN -0.244 nan 8.380 nan 0.000 0.613 581 K N 1.396 121.846 120.400 0.084 0.000 2.574 581 K HA 0.104 4.424 4.320 -0.000 0.000 0.193 581 K C 1.082 177.739 176.600 0.094 0.000 1.035 581 K CA 0.197 56.540 56.287 0.093 0.000 0.982 581 K CB 0.230 32.769 32.500 0.064 0.000 0.795 581 K HN 0.470 nan 8.250 nan 0.000 0.491 582 R N 0.200 120.752 120.500 0.087 0.000 2.240 582 R HA 0.139 4.479 4.340 -0.000 0.000 0.203 582 R C 0.773 177.154 176.300 0.136 0.000 1.011 582 R CA 0.231 56.386 56.100 0.091 0.000 1.007 582 R CB -0.060 30.280 30.300 0.066 0.000 0.911 582 R HN 0.135 nan 8.270 nan 0.000 0.468 583 L N 0.764 122.081 121.223 0.157 0.000 2.322 583 L HA 0.423 4.763 4.340 -0.000 0.000 0.279 583 L C -0.596 176.472 176.870 0.330 0.000 1.036 583 L CA -0.776 54.189 54.840 0.209 0.000 0.807 583 L CB 1.061 43.210 42.059 0.149 0.000 1.226 583 L HN -0.169 nan 8.230 nan 0.000 0.433 584 F N 1.373 121.438 119.950 0.193 0.000 2.591 584 F HA 0.831 5.358 4.527 -0.000 0.000 0.309 584 F C -0.318 175.660 175.800 0.297 0.000 1.098 584 F CA -0.534 57.596 58.000 0.218 0.000 0.937 584 F CB 2.193 41.293 39.000 0.166 0.000 1.250 584 F HN 0.392 nan 8.300 nan 0.000 0.447 585 G N 3.602 111.987 108.800 -0.691 0.000 2.704 585 G HA2 0.661 4.621 3.960 -0.000 0.000 0.293 585 G HA3 0.661 4.621 3.960 -0.000 0.000 0.293 585 G C -2.264 172.315 174.900 -0.534 0.000 1.421 585 G CA -0.633 44.159 45.100 -0.513 0.000 0.870 585 G HN 0.982 nan 8.290 nan 0.000 0.492 586 F N -0.951 118.810 119.950 -0.316 0.000 2.668 586 F HA 0.813 5.340 4.527 -0.000 0.000 0.309 586 F C -1.335 174.457 175.800 -0.013 0.000 1.117 586 F CA -1.561 56.342 58.000 -0.161 0.000 0.951 586 F CB 1.547 40.462 39.000 -0.140 0.000 1.323 586 F HN 0.428 nan 8.300 nan 0.000 0.451 587 V N 2.873 122.926 119.914 0.231 0.000 2.459 587 V HA 0.501 4.621 4.120 -0.000 0.000 0.295 587 V C -0.896 175.389 176.094 0.318 0.000 1.029 587 V CA -0.628 61.770 62.300 0.163 0.000 0.874 587 V CB 1.501 33.360 31.823 0.061 0.000 0.985 587 V HN 0.780 nan 8.190 nan 0.000 0.438 588 L N 5.876 127.303 121.223 0.340 0.000 2.272 588 L HA 0.595 4.935 4.340 -0.000 0.000 0.289 588 L C -0.040 176.970 176.870 0.234 0.000 1.032 588 L CA -0.031 55.026 54.840 0.362 0.000 0.810 588 L CB 1.076 43.457 42.059 0.537 0.000 1.205 588 L HN 0.663 nan 8.230 nan 0.000 0.422 589 R N 3.063 123.669 120.500 0.177 0.000 2.310 589 R HA 0.541 4.881 4.340 -0.000 0.000 0.324 589 R C -1.006 175.361 176.300 0.113 0.000 0.955 589 R CA -0.318 55.855 56.100 0.122 0.000 0.830 589 R CB 0.996 31.350 30.300 0.091 0.000 1.154 589 R HN 0.687 nan 8.270 nan 0.000 0.458 590 T N 2.127 116.743 114.554 0.103 0.000 2.837 590 T HA 0.190 4.540 4.350 -0.000 0.000 0.285 590 T C 0.061 174.797 174.700 0.061 0.000 0.984 590 T CA -0.307 61.845 62.100 0.086 0.000 1.049 590 T CB 1.669 70.590 68.868 0.089 0.000 0.947 590 T HN 0.557 nan 8.240 nan 0.000 0.472 600 S N -0.236 115.484 115.700 0.033 0.000 2.619 600 S HA 0.845 5.315 4.470 -0.000 0.000 0.280 600 S C -1.228 173.399 174.600 0.046 0.000 1.150 600 S CA -0.149 58.071 58.200 0.033 0.000 0.978 600 S CB 1.408 64.630 63.200 0.037 0.000 1.041 600 S HN 0.238 nan 8.310 nan 0.000 0.485 601 S N 2.554 118.273 115.700 0.032 0.000 2.536 601 S HA 0.781 5.251 4.470 -0.000 0.000 0.287 601 S C -1.251 173.352 174.600 0.006 0.000 1.101 601 S CA -0.626 57.597 58.200 0.038 0.000 0.950 601 S CB 1.841 65.057 63.200 0.027 0.000 1.056 601 S HN 0.617 nan 8.310 nan 0.000 0.481 602 V N 1.506 121.428 119.914 0.012 0.000 2.638 602 V HA 0.463 4.582 4.120 -0.000 0.000 0.306 602 V C -0.538 175.454 176.094 -0.170 0.000 1.052 602 V CA -0.815 61.417 62.300 -0.112 0.000 0.885 602 V CB 1.686 33.417 31.823 -0.154 0.000 0.999 602 V HN 1.035 nan 8.190 nan 0.000 0.424 603 C N 6.049 125.182 119.300 -0.279 0.000 2.295 603 C HA 0.727 5.187 4.460 -0.000 0.000 0.331 603 C C -0.716 173.997 174.990 -0.462 0.000 1.280 603 C CA -0.506 58.343 59.018 -0.282 0.000 1.746 603 C CB -0.476 27.143 27.740 -0.203 0.000 2.328 603 C HN 0.762 nan 8.230 nan 0.000 0.521 604 Y N 6.317 126.314 120.300 -0.505 0.000 2.341 604 Y HA 0.653 5.203 4.550 -0.000 0.000 0.337 604 Y C 0.450 176.064 175.900 -0.477 0.000 1.014 604 Y CA -0.924 56.884 58.100 -0.488 0.000 1.111 604 Y CB 0.779 38.802 38.460 -0.728 0.000 1.194 604 Y HN 0.392 nan 8.280 nan 0.000 0.462 605 I N 4.750 125.128 120.570 -0.319 0.000 2.404 605 I HA 0.399 4.569 4.170 -0.000 0.000 0.293 605 I C -0.727 175.107 176.117 -0.471 0.000 0.992 605 I CA -1.264 59.854 61.300 -0.303 0.000 1.149 605 I CB 0.718 38.554 38.000 -0.272 0.000 1.315 605 I HN 0.441 nan 8.210 nan 0.000 0.446 606 F N 2.940 122.949 119.950 0.098 0.000 2.640 606 F HA 0.532 5.058 4.527 -0.000 0.000 0.324 606 F C 0.342 176.242 175.800 0.165 0.000 1.077 606 F CA -0.848 57.270 58.000 0.198 0.000 0.965 606 F CB 1.597 40.815 39.000 0.363 0.000 1.351 606 F HN 0.419 nan 8.300 nan 0.000 0.487 607 E N 0.591 121.015 120.200 0.373 0.000 2.227 607 E HA 0.708 5.058 4.350 -0.000 0.000 0.268 607 E C -1.442 175.307 176.600 0.247 0.000 0.907 607 E CA -0.585 55.958 56.400 0.238 0.000 0.786 607 E CB 2.056 31.845 29.700 0.148 0.000 1.191 607 E HN 0.685 nan 8.360 nan 0.000 0.411 608 S N 1.893 117.698 115.700 0.175 0.000 2.651 608 S HA 0.339 4.809 4.470 -0.000 0.000 0.279 608 S C -0.521 174.139 174.600 0.101 0.000 1.148 608 S CA -1.050 57.230 58.200 0.133 0.000 0.837 608 S CB 0.930 64.176 63.200 0.077 0.000 1.138 608 S HN 0.633 nan 8.310 nan 0.000 0.478 609 N N 1.925 120.680 118.700 0.091 0.000 3.193 609 N HA 0.179 4.919 4.740 -0.000 0.000 0.312 609 N C 0.039 175.587 175.510 0.063 0.000 1.261 609 N CA -0.054 53.042 53.050 0.076 0.000 1.208 609 N CB -0.714 37.817 38.487 0.075 0.000 1.471 609 N HN 0.766 nan 8.380 nan 0.000 0.548 610 N N 0.721 119.457 118.700 0.059 0.000 2.747 610 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 610 N C -0.514 175.017 175.510 0.036 0.000 1.107 610 N CA 0.391 53.469 53.050 0.048 0.000 0.707 610 N CB -0.338 38.175 38.487 0.043 0.000 1.054 610 N HN 0.557 nan 8.380 nan 0.000 0.555 611 E N -1.376 118.835 120.200 0.018 0.000 2.558 611 E HA 0.105 4.455 4.350 -0.000 0.000 0.205 611 E C 1.745 178.256 176.600 -0.149 0.000 1.006 611 E CA 0.288 56.668 56.400 -0.033 0.000 0.961 611 E CB 0.211 29.922 29.700 0.019 0.000 1.044 611 E HN 0.486 nan 8.360 nan 0.000 0.465 612 G N 1.714 110.479 108.800 -0.058 0.000 2.469 612 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.219 612 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.219 612 G C 1.536 176.401 174.900 -0.059 0.000 1.150 612 G CA 1.066 46.148 45.100 -0.029 0.000 0.763 612 G HN 0.192 nan 8.290 nan 0.000 0.561 613 E N 0.513 120.699 120.200 -0.025 0.000 2.072 613 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 613 E C 2.510 179.067 176.600 -0.072 0.000 0.982 613 E CA 0.902 57.296 56.400 -0.009 0.000 0.803 613 E CB -0.066 29.644 29.700 0.017 0.000 0.755 613 E HN 0.160 nan 8.360 nan 0.000 0.453 614 K N 0.298 120.630 120.400 -0.112 0.000 2.103 614 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 614 K C 2.257 178.645 176.600 -0.353 0.000 1.048 614 K CA 1.182 57.400 56.287 -0.115 0.000 0.930 614 K CB -0.468 32.041 32.500 0.016 0.000 0.716 614 K HN 0.319 nan 8.250 nan 0.000 0.444 615 I N 0.478 120.613 120.570 -0.725 0.000 2.179 615 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 615 I C 2.466 178.237 176.117 -0.576 0.000 1.088 615 I CA 0.983 61.629 61.300 -1.089 0.000 1.357 615 I CB -0.417 36.721 38.000 -1.436 0.000 1.051 615 I HN 0.087 nan 8.210 nan 0.000 0.409 616 C N 0.786 119.916 119.300 -0.284 0.000 2.413 616 C HA -0.174 4.286 4.460 -0.000 0.000 0.276 616 C C 2.444 177.453 174.990 0.032 0.000 1.248 616 C CA 0.823 59.875 59.018 0.057 0.000 1.742 616 C CB -1.069 26.832 27.740 0.269 0.000 2.017 616 C HN 0.531 nan 8.230 nan 0.000 0.481 617 D N 0.291 120.683 120.400 -0.013 0.000 2.144 617 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 617 D C 2.292 178.582 176.300 -0.017 0.000 0.984 617 D CA 1.553 55.560 54.000 0.013 0.000 0.834 617 D CB -0.599 40.210 40.800 0.014 0.000 0.955 617 D HN 0.468 nan 8.370 nan 0.000 0.465 618 S N -0.114 115.552 115.700 -0.057 0.000 2.356 618 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 618 S C 2.148 176.688 174.600 -0.101 0.000 1.032 618 S CA 1.011 59.194 58.200 -0.027 0.000 1.005 618 S CB -0.276 62.966 63.200 0.070 0.000 0.867 618 S HN 0.038 nan 8.310 nan 0.000 0.449 619 V N 1.577 121.358 119.914 -0.221 0.000 2.295 619 V HA -0.071 4.049 4.120 -0.000 0.000 0.246 619 V C 2.790 178.738 176.094 -0.245 0.000 1.049 619 V CA 1.925 64.016 62.300 -0.349 0.000 1.024 619 V CB -1.622 29.760 31.823 -0.736 0.000 0.648 619 V HN 0.636 nan 8.190 nan 0.000 0.447 620 G N -0.641 108.089 108.800 -0.116 0.000 2.476 620 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 620 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 620 G C 1.676 176.587 174.900 0.018 0.000 1.164 620 G CA 1.154 46.287 45.100 0.055 0.000 0.768 620 G HN 0.443 nan 8.290 nan 0.000 0.560 621 L N 0.444 121.667 121.223 -0.001 0.000 2.093 621 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 621 L C 3.310 180.173 176.870 -0.012 0.000 1.085 621 L CA 1.174 56.014 54.840 -0.000 0.000 0.755 621 L CB -0.248 41.811 42.059 -0.001 0.000 0.904 621 L HN 0.322 nan 8.230 nan 0.000 0.435 622 A N -0.154 122.643 122.820 -0.037 0.000 1.902 622 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 622 A C 2.233 179.801 177.584 -0.027 0.000 1.181 622 A CA 1.810 53.822 52.037 -0.042 0.000 0.623 622 A CB -0.342 18.611 19.000 -0.078 0.000 0.818 622 A HN 0.374 nan 8.150 nan 0.000 0.443 623 K N -0.541 119.842 120.400 -0.028 0.000 2.148 623 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 623 K C 2.280 178.897 176.600 0.028 0.000 1.050 623 K CA 1.405 57.694 56.287 0.002 0.000 0.942 623 K CB -0.134 32.380 32.500 0.022 0.000 0.724 623 K HN 0.625 nan 8.250 nan 0.000 0.446 624 Q N 0.403 120.222 119.800 0.031 0.000 2.119 624 Q HA -0.077 4.263 4.340 -0.000 0.000 0.201 624 Q C 2.100 178.135 176.000 0.059 0.000 0.972 624 Q CA 1.081 56.911 55.803 0.045 0.000 0.847 624 Q CB -0.036 28.724 28.738 0.036 0.000 0.903 624 Q HN 0.343 nan 8.270 nan 0.000 0.433 625 I N 0.712 121.304 120.570 0.035 0.000 2.252 625 I HA -0.244 3.925 4.170 -0.000 0.000 0.245 625 I C 2.418 178.582 176.117 0.078 0.000 1.102 625 I CA 0.906 62.231 61.300 0.042 0.000 1.385 625 I CB -0.391 37.614 38.000 0.008 0.000 1.064 625 I HN 0.139 nan 8.210 nan 0.000 0.414 626 A N 0.714 123.563 122.820 0.049 0.000 1.930 626 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 626 A C 2.243 179.859 177.584 0.053 0.000 1.175 626 A CA 1.355 53.418 52.037 0.043 0.000 0.627 626 A CB -0.699 18.313 19.000 0.021 0.000 0.815 626 A HN 0.372 nan 8.150 nan 0.000 0.443 627 L N -0.788 120.470 121.223 0.059 0.000 2.093 627 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 627 L C 2.292 179.196 176.870 0.057 0.000 1.085 627 L CA 2.748 57.618 54.840 0.051 0.000 0.755 627 L CB -0.867 41.224 42.059 0.053 0.000 0.904 627 L HN 0.636 nan 8.230 nan 0.000 0.435 628 H N -0.470 118.605 119.070 0.007 0.000 2.319 628 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 628 H C 2.093 177.424 175.328 0.005 0.000 1.092 628 H CA 2.027 58.079 56.048 0.006 0.000 1.302 628 H CB -0.122 29.643 29.762 0.005 0.000 1.373 628 H HN 0.413 nan 8.280 nan 0.000 0.497 629 A N 0.552 123.422 122.820 0.083 0.000 1.940 629 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 629 A C 2.357 179.920 177.584 -0.035 0.000 1.176 629 A CA 1.841 53.893 52.037 0.026 0.000 0.631 629 A CB -0.724 18.313 19.000 0.063 0.000 0.814 629 A HN 0.741 nan 8.150 nan 0.000 0.446 630 E N -0.130 120.057 120.200 -0.020 0.000 2.110 630 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 630 E C 1.716 178.286 176.600 -0.050 0.000 0.988 630 E CA 1.164 57.549 56.400 -0.024 0.000 0.804 630 E CB -0.172 29.525 29.700 -0.005 0.000 0.745 630 E HN 0.652 nan 8.360 nan 0.000 0.458 631 L N 0.622 121.794 121.223 -0.085 0.000 2.418 631 L HA 0.073 4.413 4.340 -0.000 0.000 0.218 631 L C 0.882 177.670 176.870 -0.138 0.000 1.125 631 L CA -0.100 54.680 54.840 -0.099 0.000 0.835 631 L CB -0.071 41.930 42.059 -0.097 0.000 0.953 631 L HN 0.081 nan 8.230 nan 0.000 0.454 632 D N 0.086 120.369 120.400 -0.195 0.000 2.255 632 D HA 0.121 4.761 4.640 -0.000 0.000 0.249 632 D C 0.601 176.849 176.300 -0.086 0.000 1.078 632 D CA -0.441 53.451 54.000 -0.180 0.000 0.896 632 D CB 0.943 41.588 40.800 -0.259 0.000 1.194 632 D HN -0.190 nan 8.370 nan 0.000 0.429 633 R N 0.000 120.464 120.500 -0.060 0.000 2.786 633 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 633 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 633 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 633 R HN 0.000 nan 8.270 nan 0.000 0.535