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 1sj7_1_B DATA FIRST_RESID 485 DATA SEQUENCE MPPLTSAQQA LTGTINSSMQ AVQAAQATLD DFETLPPLGQ DAASKAWRKN DATA SEQUENCE KMDESKHEIH SQVDAITAGT ASVVNLTAGD PAETDYTAVG CAVTTISSNL DATA SEQUENCE TEMSRGVKLL AALLEDEGGN GRPLLQAAKG LAGAVSELLR SAQPASAEPR DATA SEQUENCE QNLLQAAGNV GQASGELLQQ 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 485 M HA 0.000 nan 4.480 nan 0.000 0.227 485 M C 0.000 176.297 176.300 -0.005 0.000 1.140 485 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 485 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 486 P HA 0.698 nan 4.420 nan 0.000 0.274 486 P C -2.445 174.848 177.300 -0.012 0.000 1.237 486 P CA -0.583 62.514 63.100 -0.006 0.000 0.793 486 P CB -0.180 31.519 31.700 -0.002 0.000 0.977 487 P HA 0.078 nan 4.420 nan 0.000 0.268 487 P C -0.622 176.663 177.300 -0.025 0.000 1.208 487 P CA -0.289 62.801 63.100 -0.017 0.000 0.777 487 P CB 0.430 32.123 31.700 -0.013 0.000 0.875 488 L N 1.831 123.033 121.223 -0.035 0.000 2.276 488 L HA 0.211 4.551 4.340 -0.000 0.000 0.286 488 L C 0.833 177.670 176.870 -0.055 0.000 1.061 488 L CA 0.250 55.057 54.840 -0.055 0.000 0.807 488 L CB 0.583 42.605 42.059 -0.062 0.000 1.177 488 L HN 0.406 nan 8.230 nan 0.000 0.429 489 T N 2.054 116.567 114.554 -0.068 0.000 2.908 489 T HA -0.083 4.267 4.350 -0.000 0.000 0.325 489 T C 1.452 176.115 174.700 -0.063 0.000 1.092 489 T CA 0.525 62.592 62.100 -0.055 0.000 1.125 489 T CB 0.849 69.678 68.868 -0.064 0.000 1.016 489 T HN 0.793 nan 8.240 nan 0.000 0.550 490 S N 1.313 116.994 115.700 -0.032 0.000 2.383 490 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 490 S C 2.088 176.665 174.600 -0.037 0.000 1.030 490 S CA 1.424 59.608 58.200 -0.026 0.000 1.002 490 S CB -0.302 62.894 63.200 -0.006 0.000 0.829 490 S HN 0.751 nan 8.310 nan 0.000 0.467 491 A N 0.273 123.069 122.820 -0.040 0.000 1.997 491 A HA 0.112 4.432 4.320 -0.000 0.000 0.212 491 A C 2.003 179.487 177.584 -0.167 0.000 1.178 491 A CA 0.429 52.444 52.037 -0.036 0.000 0.698 491 A CB -0.373 18.672 19.000 0.075 0.000 0.842 491 A HN 0.574 nan 8.150 nan 0.000 0.458 492 Q N -0.472 119.134 119.800 -0.324 0.000 2.045 492 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 492 Q C 2.226 178.093 176.000 -0.221 0.000 0.991 492 Q CA 1.620 57.156 55.803 -0.446 0.000 0.851 492 Q CB -0.307 28.182 28.738 -0.415 0.000 0.911 492 Q HN 0.599 nan 8.270 nan 0.000 0.418 493 Q N 0.227 119.942 119.800 -0.141 0.000 2.045 493 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 493 Q C 2.094 178.055 176.000 -0.066 0.000 0.991 493 Q CA 1.924 57.677 55.803 -0.084 0.000 0.851 493 Q CB -0.357 28.345 28.738 -0.059 0.000 0.911 493 Q HN 0.408 nan 8.270 nan 0.000 0.418 494 A N 1.072 123.857 122.820 -0.057 0.000 1.865 494 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 494 A C 2.227 179.794 177.584 -0.030 0.000 1.191 494 A CA 1.444 53.461 52.037 -0.032 0.000 0.623 494 A CB -1.004 17.988 19.000 -0.013 0.000 0.826 494 A HN 0.466 nan 8.150 nan 0.000 0.444 495 L N -0.498 120.698 121.223 -0.044 0.000 1.990 495 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 495 L C 2.665 179.519 176.870 -0.027 0.000 1.072 495 L CA 2.498 57.324 54.840 -0.023 0.000 0.755 495 L CB -0.861 41.173 42.059 -0.042 0.000 0.889 495 L HN 0.440 nan 8.230 nan 0.000 0.432 496 T N -0.488 114.034 114.554 -0.053 0.000 2.685 496 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 496 T C 1.518 176.204 174.700 -0.023 0.000 1.034 496 T CA 1.511 63.587 62.100 -0.040 0.000 1.149 496 T CB -0.629 68.208 68.868 -0.052 0.000 0.860 496 T HN 0.663 nan 8.240 nan 0.000 0.449 497 G N 0.183 108.969 108.800 -0.022 0.000 2.421 497 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 497 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 497 G C 1.707 176.603 174.900 -0.007 0.000 1.143 497 G CA 1.171 46.263 45.100 -0.014 0.000 0.784 497 G HN 0.434 nan 8.290 nan 0.000 0.541 498 T N 1.361 115.912 114.554 -0.005 0.000 2.737 498 T HA 0.007 4.356 4.350 -0.000 0.000 0.265 498 T C 2.367 177.069 174.700 0.003 0.000 1.038 498 T CA 0.647 62.748 62.100 0.002 0.000 1.144 498 T CB -0.140 68.733 68.868 0.008 0.000 0.866 498 T HN 0.198 nan 8.240 nan 0.000 0.434 499 I N 1.531 122.102 120.570 0.003 0.000 2.361 499 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 499 I C 2.134 178.252 176.117 0.001 0.000 1.133 499 I CA 1.295 62.597 61.300 0.004 0.000 1.413 499 I CB -0.519 37.484 38.000 0.005 0.000 1.073 499 I HN 0.364 nan 8.210 nan 0.000 0.424 500 N N 0.235 118.933 118.700 -0.002 0.000 2.216 500 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 500 N C 1.948 177.458 175.510 -0.000 0.000 1.017 500 N CA 1.417 54.465 53.050 -0.002 0.000 0.861 500 N CB 0.059 38.543 38.487 -0.005 0.000 0.986 500 N HN 0.317 nan 8.380 nan 0.000 0.428 501 S N 0.050 115.750 115.700 0.000 0.000 2.406 501 S HA -0.002 4.468 4.470 -0.000 0.000 0.228 501 S C 1.968 176.570 174.600 0.003 0.000 1.020 501 S CA 0.695 58.896 58.200 0.001 0.000 0.965 501 S CB -0.155 63.046 63.200 0.002 0.000 0.798 501 S HN 0.124 nan 8.310 nan 0.000 0.488 502 S N 2.108 117.810 115.700 0.003 0.000 2.383 502 S HA -0.047 4.423 4.470 -0.000 0.000 0.227 502 S C 2.619 177.221 174.600 0.003 0.000 1.026 502 S CA 1.507 59.709 58.200 0.004 0.000 0.981 502 S CB -1.033 62.171 63.200 0.005 0.000 0.818 502 S HN 0.775 nan 8.310 nan 0.000 0.472 503 M N 1.805 121.407 119.600 0.003 0.000 2.082 503 M HA -0.140 4.340 4.480 -0.000 0.000 0.258 503 M C 2.259 178.560 176.300 0.002 0.000 1.069 503 M CA 1.917 57.218 55.300 0.003 0.000 1.102 503 M CB -1.718 30.883 32.600 0.002 0.000 1.336 503 M HN 0.281 nan 8.290 nan 0.000 0.404 504 Q N -0.025 119.776 119.800 0.002 0.000 2.119 504 Q HA 0.000 4.340 4.340 -0.000 0.000 0.201 504 Q C 2.441 178.443 176.000 0.003 0.000 0.972 504 Q CA 1.903 57.707 55.803 0.003 0.000 0.847 504 Q CB -0.830 27.909 28.738 0.002 0.000 0.903 504 Q HN 0.854 nan 8.270 nan 0.000 0.433 505 A N 0.681 123.503 122.820 0.003 0.000 1.972 505 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 505 A C 2.307 179.892 177.584 0.002 0.000 1.169 505 A CA 1.395 53.434 52.037 0.003 0.000 0.635 505 A CB -0.716 18.286 19.000 0.003 0.000 0.810 505 A HN 0.231 nan 8.150 nan 0.000 0.446 506 V N 0.767 120.682 119.914 0.002 0.000 2.307 506 V HA -0.316 3.804 4.120 -0.000 0.000 0.245 506 V C 2.690 178.785 176.094 0.002 0.000 1.045 506 V CA 2.775 65.076 62.300 0.002 0.000 1.024 506 V CB -0.670 31.154 31.823 0.001 0.000 0.651 506 V HN 0.896 nan 8.190 nan 0.000 0.449 507 Q N 0.878 120.680 119.800 0.003 0.000 2.050 507 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 507 Q C 2.202 178.205 176.000 0.005 0.000 0.980 507 Q CA 2.409 58.214 55.803 0.004 0.000 0.840 507 Q CB -1.002 27.738 28.738 0.004 0.000 0.898 507 Q HN 0.551 nan 8.270 nan 0.000 0.424 508 A N 1.615 124.438 122.820 0.005 0.000 1.903 508 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 508 A C 2.501 180.089 177.584 0.006 0.000 1.191 508 A CA 2.333 54.373 52.037 0.006 0.000 0.638 508 A CB -1.373 17.631 19.000 0.006 0.000 0.823 508 A HN 0.650 nan 8.150 nan 0.000 0.451 509 A N -1.434 121.388 122.820 0.003 0.000 1.933 509 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 509 A C 2.086 179.672 177.584 0.003 0.000 1.175 509 A CA 1.613 53.651 52.037 0.002 0.000 0.628 509 A CB -0.494 18.505 19.000 -0.002 0.000 0.814 509 A HN 0.651 nan 8.150 nan 0.000 0.444 510 Q N -1.260 118.542 119.800 0.004 0.000 2.436 510 Q HA 0.036 4.375 4.340 -0.000 0.000 0.209 510 Q C 1.981 177.987 176.000 0.010 0.000 0.965 510 Q CA 0.764 56.570 55.803 0.006 0.000 0.910 510 Q CB -0.131 28.610 28.738 0.005 0.000 0.980 510 Q HN 0.715 nan 8.270 nan 0.000 0.491 511 A N -0.634 122.192 122.820 0.011 0.000 2.063 511 A HA -0.008 4.312 4.320 -0.000 0.000 0.211 511 A C 1.984 179.580 177.584 0.019 0.000 1.177 511 A CA 0.728 52.774 52.037 0.014 0.000 0.759 511 A CB -0.028 18.980 19.000 0.013 0.000 0.857 511 A HN 0.263 nan 8.150 nan 0.000 0.468 512 T N 0.605 115.169 114.554 0.016 0.000 2.951 512 T HA -0.039 4.311 4.350 -0.000 0.000 0.268 512 T C 1.204 175.918 174.700 0.024 0.000 1.073 512 T CA 0.698 62.810 62.100 0.020 0.000 1.134 512 T CB -0.217 68.659 68.868 0.013 0.000 0.884 512 T HN 0.144 nan 8.240 nan 0.000 0.479 513 L N 1.924 123.158 121.223 0.018 0.000 2.700 513 L HA 0.045 4.385 4.340 -0.000 0.000 0.240 513 L C 1.419 178.315 176.870 0.044 0.000 1.162 513 L CA 0.908 55.761 54.840 0.021 0.000 0.874 513 L CB -1.169 40.897 42.059 0.012 0.000 1.001 513 L HN 0.166 nan 8.230 nan 0.000 0.447 514 D N -1.105 119.325 120.400 0.049 0.000 2.197 514 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 514 D C 1.621 177.976 176.300 0.092 0.000 0.963 514 D CA 0.673 54.709 54.000 0.059 0.000 0.864 514 D CB 0.332 41.157 40.800 0.041 0.000 1.009 514 D HN 0.252 nan 8.370 nan 0.000 0.479 515 D N -1.115 119.346 120.400 0.102 0.000 2.074 515 D HA -0.016 4.624 4.640 -0.000 0.000 0.221 515 D C -0.299 176.189 176.300 0.313 0.000 0.972 515 D CA 0.702 54.788 54.000 0.144 0.000 0.901 515 D CB 0.346 41.213 40.800 0.112 0.000 1.047 515 D HN 0.038 nan 8.370 nan 0.000 0.453 516 F N -1.193 118.766 119.950 0.015 0.000 2.241 516 F HA -0.026 4.501 4.527 -0.000 0.000 0.317 516 F C -0.648 175.167 175.800 0.025 0.000 1.023 516 F CA -0.553 57.458 58.000 0.019 0.000 0.876 516 F CB -0.231 38.780 39.000 0.018 0.000 3.868 516 F HN 0.032 nan 8.300 nan 0.000 0.239 517 E N 1.988 122.231 120.200 0.071 0.000 2.425 517 E HA 0.459 4.809 4.350 -0.000 0.000 0.258 517 E C -0.170 176.521 176.600 0.151 0.000 1.151 517 E CA 0.499 56.952 56.400 0.088 0.000 0.958 517 E CB 0.829 30.551 29.700 0.036 0.000 0.968 517 E HN 0.481 nan 8.360 nan 0.000 0.451 518 T N 2.501 117.121 114.554 0.109 0.000 3.145 518 T HA 0.367 4.717 4.350 -0.000 0.000 0.362 518 T C 0.439 175.187 174.700 0.079 0.000 1.340 518 T CA -0.708 61.450 62.100 0.097 0.000 1.069 518 T CB -0.463 68.443 68.868 0.065 0.000 1.129 518 T HN 0.352 nan 8.240 nan 0.000 0.585 519 L N 3.078 124.364 121.223 0.104 0.000 2.527 519 L HA 0.101 4.441 4.340 -0.000 0.000 0.308 519 L C -1.215 175.640 176.870 -0.026 0.000 1.294 519 L CA -1.110 53.781 54.840 0.086 0.000 0.838 519 L CB -0.318 41.814 42.059 0.122 0.000 1.077 519 L HN 0.401 nan 8.230 nan 0.000 0.552 520 P HA 0.257 nan 4.420 nan 0.000 0.279 520 P C -2.627 174.567 177.300 -0.177 0.000 1.276 520 P CA -1.561 61.405 63.100 -0.224 0.000 0.801 520 P CB -0.397 31.034 31.700 -0.449 0.000 1.127 521 P HA 0.251 nan 4.420 nan 0.000 0.271 521 P C -0.783 176.446 177.300 -0.117 0.000 1.226 521 P CA 0.549 63.589 63.100 -0.101 0.000 0.765 521 P CB 0.460 32.110 31.700 -0.085 0.000 0.835 522 L N 1.963 123.144 121.223 -0.069 0.000 2.409 522 L HA 0.863 5.203 4.340 -0.000 0.000 0.255 522 L C 0.156 177.020 176.870 -0.010 0.000 1.027 522 L CA -0.856 53.955 54.840 -0.048 0.000 0.834 522 L CB 2.611 44.654 42.059 -0.027 0.000 1.426 522 L HN 0.518 nan 8.230 nan 0.000 0.411 523 G N -0.040 108.761 108.800 0.003 0.000 2.287 523 G HA2 0.351 4.311 3.960 -0.000 0.000 0.303 523 G HA3 0.351 4.311 3.960 -0.000 0.000 0.303 523 G C -0.368 174.543 174.900 0.019 0.000 2.212 523 G CA -0.501 44.606 45.100 0.013 0.000 0.928 523 G HN 0.538 nan 8.290 nan 0.000 0.440 524 Q N 0.674 120.492 119.800 0.029 0.000 2.195 524 Q HA -0.283 4.057 4.340 -0.000 0.000 0.214 524 Q C 1.660 177.674 176.000 0.024 0.000 0.868 524 Q CA 1.871 57.691 55.803 0.029 0.000 1.301 524 Q CB -0.177 28.576 28.738 0.024 0.000 1.954 524 Q HN 0.834 nan 8.270 nan 0.000 0.571 525 D N -1.968 118.444 120.400 0.020 0.000 2.352 525 D HA 0.124 4.764 4.640 -0.000 0.000 0.232 525 D C 1.113 177.426 176.300 0.021 0.000 1.055 525 D CA 0.862 54.871 54.000 0.016 0.000 0.891 525 D CB 0.084 40.889 40.800 0.008 0.000 0.897 525 D HN 0.364 nan 8.370 nan 0.000 0.529 526 A N 0.320 123.159 122.820 0.032 0.000 1.528 526 A HA -0.254 4.066 4.320 -0.000 0.000 0.214 526 A C 2.046 179.660 177.584 0.050 0.000 0.567 526 A CA 1.527 53.586 52.037 0.036 0.000 1.144 526 A CB -2.138 16.878 19.000 0.026 0.000 1.446 526 A HN 0.876 nan 8.150 nan 0.000 0.716 527 A N -0.493 122.354 122.820 0.045 0.000 1.930 527 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 527 A C 2.256 179.902 177.584 0.103 0.000 1.175 527 A CA 2.564 54.639 52.037 0.064 0.000 0.627 527 A CB -0.847 18.178 19.000 0.041 0.000 0.815 527 A HN 1.393 nan 8.150 nan 0.000 0.443 528 S N -0.142 115.601 115.700 0.073 0.000 2.383 528 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 528 S C 1.907 176.597 174.600 0.150 0.000 1.030 528 S CA 1.653 59.912 58.200 0.099 0.000 1.002 528 S CB -0.220 63.007 63.200 0.045 0.000 0.829 528 S HN 0.625 nan 8.310 nan 0.000 0.467 529 K N 1.035 121.497 120.400 0.103 0.000 2.148 529 K HA 0.037 4.357 4.320 -0.000 0.000 0.204 529 K C 2.343 179.002 176.600 0.098 0.000 1.050 529 K CA 1.045 57.387 56.287 0.092 0.000 0.942 529 K CB -0.229 32.306 32.500 0.058 0.000 0.724 529 K HN 0.342 nan 8.250 nan 0.000 0.446 530 A N 0.472 123.356 122.820 0.107 0.000 1.854 530 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 530 A C 1.862 179.510 177.584 0.107 0.000 1.192 530 A CA 0.919 53.006 52.037 0.083 0.000 0.611 530 A CB -0.980 18.066 19.000 0.078 0.000 0.832 530 A HN 0.522 nan 8.150 nan 0.000 0.442 531 W N 0.778 122.078 121.300 0.000 0.000 2.305 531 W HA -0.255 4.405 4.660 -0.000 0.000 0.308 531 W C 2.506 179.026 176.519 0.001 0.000 1.226 531 W CA 2.501 59.846 57.345 0.000 0.000 1.253 531 W CB -0.113 29.348 29.460 0.002 0.000 1.146 531 W HN 0.256 nan 8.180 nan 0.000 0.507 532 R N -0.106 120.515 120.500 0.201 0.000 2.066 532 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 532 R C 2.369 178.635 176.300 -0.057 0.000 1.131 532 R CA 1.811 57.960 56.100 0.081 0.000 0.955 532 R CB -0.582 29.798 30.300 0.134 0.000 0.851 532 R HN 0.110 nan 8.270 nan 0.000 0.432 533 K N 0.710 121.095 120.400 -0.024 0.000 2.026 533 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 533 K C 1.543 178.080 176.600 -0.104 0.000 1.048 533 K CA 1.995 58.255 56.287 -0.046 0.000 0.929 533 K CB -0.072 32.418 32.500 -0.017 0.000 0.713 533 K HN 0.217 nan 8.250 nan 0.000 0.439 534 N N 0.238 118.854 118.700 -0.140 0.000 2.120 534 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 534 N C 1.564 176.917 175.510 -0.262 0.000 1.024 534 N CA 1.088 54.030 53.050 -0.180 0.000 0.852 534 N CB 0.062 38.444 38.487 -0.176 0.000 1.003 534 N HN 0.103 nan 8.380 nan 0.000 0.424 535 K N 0.433 120.577 120.400 -0.426 0.000 2.211 535 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 535 K C 2.378 178.826 176.600 -0.254 0.000 1.050 535 K CA 1.157 57.171 56.287 -0.454 0.000 0.945 535 K CB -0.500 31.498 32.500 -0.837 0.000 0.732 535 K HN 0.358 nan 8.250 nan 0.000 0.451 536 M N 1.243 120.732 119.600 -0.185 0.000 2.132 536 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 536 M C 1.663 177.922 176.300 -0.070 0.000 1.065 536 M CA 2.172 57.409 55.300 -0.105 0.000 1.122 536 M CB -1.030 31.530 32.600 -0.066 0.000 1.365 536 M HN 0.014 nan 8.290 nan 0.000 0.411 537 D N 0.370 120.727 120.400 -0.073 0.000 2.078 537 D HA -0.139 4.501 4.640 -0.000 0.000 0.193 537 D C 1.951 178.241 176.300 -0.018 0.000 0.990 537 D CA 1.864 55.842 54.000 -0.037 0.000 0.827 537 D CB -0.729 40.039 40.800 -0.052 0.000 0.975 537 D HN 0.773 nan 8.370 nan 0.000 0.451 538 E N 0.653 120.811 120.200 -0.070 0.000 2.097 538 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 538 E C 2.194 178.797 176.600 0.006 0.000 1.000 538 E CA 1.343 57.715 56.400 -0.048 0.000 0.804 538 E CB -0.104 29.533 29.700 -0.105 0.000 0.740 538 E HN 0.092 nan 8.360 nan 0.000 0.454 539 S N 0.979 116.655 115.700 -0.041 0.000 2.343 539 S HA -0.160 4.310 4.470 -0.000 0.000 0.219 539 S C 1.777 176.381 174.600 0.008 0.000 1.033 539 S CA 1.080 59.261 58.200 -0.032 0.000 1.014 539 S CB -0.173 62.983 63.200 -0.073 0.000 0.915 539 S HN 0.198 nan 8.310 nan 0.000 0.435 540 K N 0.379 120.792 120.400 0.022 0.000 2.015 540 K HA -0.255 4.065 4.320 -0.000 0.000 0.216 540 K C 2.152 178.856 176.600 0.174 0.000 1.052 540 K CA 1.991 58.319 56.287 0.068 0.000 0.937 540 K CB -0.511 32.051 32.500 0.104 0.000 0.719 540 K HN 0.409 nan 8.250 nan 0.000 0.446 541 H N 1.052 120.166 119.070 0.074 0.000 2.289 541 H HA -0.142 4.414 4.556 -0.000 0.000 0.296 541 H C 1.893 177.261 175.328 0.068 0.000 1.091 541 H CA 2.245 58.341 56.048 0.079 0.000 1.274 541 H CB 0.094 29.865 29.762 0.015 0.000 1.364 541 H HN 0.285 nan 8.280 nan 0.000 0.490 542 E N -0.304 119.975 120.200 0.132 0.000 2.072 542 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 542 E C 2.392 178.988 176.600 -0.007 0.000 0.985 542 E CA 1.238 57.671 56.400 0.055 0.000 0.801 542 E CB -0.024 29.709 29.700 0.055 0.000 0.750 542 E HN 0.521 nan 8.360 nan 0.000 0.452 543 I N 0.488 121.043 120.570 -0.025 0.000 2.163 543 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 543 I C 2.103 178.164 176.117 -0.093 0.000 1.085 543 I CA 1.496 62.750 61.300 -0.076 0.000 1.347 543 I CB -0.350 37.577 38.000 -0.120 0.000 1.044 543 I HN 0.164 nan 8.210 nan 0.000 0.408 544 H N -0.599 118.416 119.070 -0.092 0.000 2.387 544 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 544 H C 2.538 177.796 175.328 -0.117 0.000 1.099 544 H CA 1.920 57.904 56.048 -0.106 0.000 1.315 544 H CB -0.004 29.672 29.762 -0.144 0.000 1.380 544 H HN 0.259 nan 8.280 nan 0.000 0.513 545 S N 0.077 115.768 115.700 -0.015 0.000 2.371 545 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 545 S C 1.968 176.553 174.600 -0.025 0.000 1.029 545 S CA 1.144 59.315 58.200 -0.050 0.000 0.978 545 S CB 0.015 63.161 63.200 -0.091 0.000 0.833 545 S HN 0.433 nan 8.310 nan 0.000 0.466 546 Q N 0.306 120.091 119.800 -0.025 0.000 2.124 546 Q HA -0.030 4.309 4.340 -0.000 0.000 0.202 546 Q C 2.249 178.235 176.000 -0.023 0.000 0.977 546 Q CA 1.722 57.512 55.803 -0.023 0.000 0.850 546 Q CB -0.292 28.431 28.738 -0.026 0.000 0.901 546 Q HN 0.450 nan 8.270 nan 0.000 0.429 547 V N 1.217 121.113 119.914 -0.030 0.000 2.427 547 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 547 V C 1.356 177.443 176.094 -0.012 0.000 1.051 547 V CA 1.872 64.155 62.300 -0.028 0.000 1.048 547 V CB -0.415 31.380 31.823 -0.047 0.000 0.666 547 V HN 0.363 nan 8.190 nan 0.000 0.456 548 D N 0.548 120.945 120.400 -0.005 0.000 2.117 548 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 548 D C 2.255 178.551 176.300 -0.007 0.000 0.982 548 D CA 1.586 55.584 54.000 -0.004 0.000 0.828 548 D CB -0.407 40.390 40.800 -0.005 0.000 0.967 548 D HN 0.421 nan 8.370 nan 0.000 0.464 549 A N 0.943 123.758 122.820 -0.009 0.000 1.908 549 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 549 A C 2.364 179.944 177.584 -0.007 0.000 1.181 549 A CA 1.071 53.103 52.037 -0.007 0.000 0.627 549 A CB -0.828 18.168 19.000 -0.007 0.000 0.818 549 A HN 0.226 nan 8.150 nan 0.000 0.445 550 I N -0.471 120.094 120.570 -0.008 0.000 2.264 550 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 550 I C 2.752 178.866 176.117 -0.006 0.000 1.111 550 I CA 1.845 63.141 61.300 -0.008 0.000 1.382 550 I CB -0.544 37.450 38.000 -0.011 0.000 1.060 550 I HN 0.491 nan 8.210 nan 0.000 0.418 551 T N -0.105 114.445 114.554 -0.006 0.000 2.985 551 T HA 0.051 4.400 4.350 -0.000 0.000 0.266 551 T C 1.864 176.562 174.700 -0.004 0.000 1.076 551 T CA 1.036 63.133 62.100 -0.005 0.000 1.135 551 T CB -0.011 68.855 68.868 -0.004 0.000 0.890 551 T HN 0.356 nan 8.240 nan 0.000 0.480 552 A N 0.671 123.488 122.820 -0.005 0.000 1.930 552 A HA 0.359 4.679 4.320 -0.000 0.000 0.215 552 A C 2.601 180.182 177.584 -0.004 0.000 1.176 552 A CA 1.392 53.426 52.037 -0.005 0.000 0.632 552 A CB -1.288 17.709 19.000 -0.005 0.000 0.819 552 A HN 0.587 nan 8.150 nan 0.000 0.445 553 G N -1.178 107.621 108.800 -0.003 0.000 2.403 553 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.216 553 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.216 553 G C 1.536 176.436 174.900 -0.000 0.000 1.154 553 G CA 1.509 46.608 45.100 -0.001 0.000 0.784 553 G HN 0.391 nan 8.290 nan 0.000 0.538 554 T N 1.702 116.256 114.554 -0.001 0.000 2.720 554 T HA -0.057 4.293 4.350 -0.000 0.000 0.268 554 T C 2.772 177.471 174.700 -0.002 0.000 1.037 554 T CA 1.622 63.722 62.100 -0.000 0.000 1.144 554 T CB -0.320 68.547 68.868 -0.002 0.000 0.864 554 T HN 0.354 nan 8.240 nan 0.000 0.444 555 A N 0.460 123.278 122.820 -0.003 0.000 2.014 555 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 555 A C 2.498 180.078 177.584 -0.006 0.000 1.163 555 A CA 1.783 53.817 52.037 -0.005 0.000 0.652 555 A CB -0.704 18.293 19.000 -0.005 0.000 0.808 555 A HN 0.440 nan 8.150 nan 0.000 0.449 556 S N -0.858 114.839 115.700 -0.005 0.000 2.436 556 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 556 S C 1.824 176.420 174.600 -0.007 0.000 1.014 556 S CA 1.193 59.389 58.200 -0.007 0.000 0.950 556 S CB -0.333 62.864 63.200 -0.006 0.000 0.784 556 S HN 0.266 nan 8.310 nan 0.000 0.504 557 V N 1.721 121.634 119.914 -0.002 0.000 2.307 557 V HA -0.100 4.020 4.120 -0.000 0.000 0.245 557 V C 2.512 178.604 176.094 -0.003 0.000 1.045 557 V CA 1.740 64.041 62.300 0.002 0.000 1.024 557 V CB -0.734 31.094 31.823 0.008 0.000 0.651 557 V HN 0.572 nan 8.190 nan 0.000 0.449 558 V N 0.929 120.841 119.914 -0.004 0.000 2.255 558 V HA -0.347 3.773 4.120 -0.000 0.000 0.247 558 V C 1.941 178.027 176.094 -0.013 0.000 1.051 558 V CA 3.006 65.302 62.300 -0.006 0.000 1.018 558 V CB -0.940 30.881 31.823 -0.004 0.000 0.641 558 V HN 0.719 nan 8.190 nan 0.000 0.445 559 N N 0.286 118.976 118.700 -0.016 0.000 2.106 559 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 559 N C 1.660 177.150 175.510 -0.035 0.000 1.029 559 N CA 1.392 54.429 53.050 -0.022 0.000 0.848 559 N CB -0.348 38.127 38.487 -0.020 0.000 1.007 559 N HN 0.369 nan 8.380 nan 0.000 0.423 560 L N 0.567 121.768 121.223 -0.037 0.000 2.265 560 L HA -0.048 4.292 4.340 -0.000 0.000 0.215 560 L C 1.723 178.543 176.870 -0.083 0.000 1.117 560 L CA 1.599 56.403 54.840 -0.060 0.000 0.782 560 L CB -0.945 41.085 42.059 -0.048 0.000 0.914 560 L HN 0.163 nan 8.230 nan 0.000 0.441 561 T N -0.618 113.904 114.554 -0.053 0.000 3.163 561 T HA 0.321 4.670 4.350 -0.000 0.000 0.252 561 T C 0.690 175.362 174.700 -0.046 0.000 1.056 561 T CA 0.174 62.242 62.100 -0.053 0.000 0.947 561 T CB -0.239 68.621 68.868 -0.014 0.000 1.016 561 T HN 0.283 nan 8.240 nan 0.000 0.554 562 A N 0.121 122.912 122.820 -0.048 0.000 2.388 562 A HA 0.657 4.977 4.320 -0.000 0.000 0.257 562 A C 1.379 178.937 177.584 -0.042 0.000 1.095 562 A CA 0.249 52.265 52.037 -0.036 0.000 0.791 562 A CB -0.390 18.592 19.000 -0.030 0.000 1.029 562 A HN 0.659 nan 8.150 nan 0.000 0.489 563 G N 1.464 110.248 108.800 -0.027 0.000 2.543 563 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.286 563 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.286 563 G C 0.002 174.888 174.900 -0.024 0.000 1.153 563 G CA 0.899 45.985 45.100 -0.024 0.000 0.968 563 G HN 1.418 nan 8.290 nan 0.000 0.544 564 D N 2.539 122.919 120.400 -0.034 0.000 2.432 564 D HA 0.554 5.194 4.640 -0.000 0.000 0.265 564 D C -1.787 174.463 176.300 -0.083 0.000 1.160 564 D CA -1.151 52.833 54.000 -0.027 0.000 0.911 564 D CB 0.740 41.538 40.800 -0.003 0.000 1.052 564 D HN 0.399 nan 8.370 nan 0.000 0.508 565 P HA 0.109 nan 4.420 nan 0.000 0.261 565 P C -0.380 176.693 177.300 -0.379 0.000 1.173 565 P CA -0.298 62.576 63.100 -0.377 0.000 0.760 565 P CB 0.898 32.148 31.700 -0.749 0.000 0.783 566 A N 2.703 125.361 122.820 -0.270 0.000 2.351 566 A HA 0.084 4.404 4.320 -0.000 0.000 0.257 566 A C 1.654 179.143 177.584 -0.159 0.000 1.087 566 A CA -0.179 51.768 52.037 -0.151 0.000 0.798 566 A CB 0.034 18.988 19.000 -0.078 0.000 1.033 566 A HN 0.618 nan 8.150 nan 0.000 0.488 567 E N 1.155 121.390 120.200 0.058 0.000 2.113 567 E HA -0.231 4.119 4.350 -0.000 0.000 0.210 567 E C 1.712 178.387 176.600 0.126 0.000 1.040 567 E CA 2.748 59.273 56.400 0.208 0.000 0.847 567 E CB -0.414 29.362 29.700 0.127 0.000 0.755 567 E HN 0.730 nan 8.360 nan 0.000 0.459 568 T N 0.115 114.690 114.554 0.035 0.000 2.881 568 T HA -0.116 4.234 4.350 -0.000 0.000 0.270 568 T C 0.837 175.527 174.700 -0.015 0.000 1.068 568 T CA 1.193 63.304 62.100 0.017 0.000 1.131 568 T CB -0.330 68.538 68.868 -0.000 0.000 0.871 568 T HN 0.235 nan 8.240 nan 0.000 0.479 569 D N 0.105 120.445 120.400 -0.100 0.000 2.117 569 D HA -0.046 4.594 4.640 -0.000 0.000 0.198 569 D C 1.673 177.910 176.300 -0.105 0.000 0.982 569 D CA 1.117 55.020 54.000 -0.162 0.000 0.828 569 D CB -0.309 40.302 40.800 -0.315 0.000 0.967 569 D HN 0.472 nan 8.370 nan 0.000 0.464 570 Y N 0.653 120.953 120.300 -0.001 0.000 2.200 570 Y HA -0.144 4.406 4.550 -0.000 0.000 0.290 570 Y C 2.752 178.651 175.900 -0.000 0.000 1.137 570 Y CA 1.359 59.458 58.100 -0.001 0.000 1.163 570 Y CB -1.065 37.394 38.460 -0.000 0.000 0.988 570 Y HN 0.006 nan 8.280 nan 0.000 0.518 571 T N -0.807 113.850 114.554 0.171 0.000 2.833 571 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 571 T C 2.105 176.842 174.700 0.061 0.000 1.054 571 T CA 1.246 63.402 62.100 0.094 0.000 1.135 571 T CB -0.415 68.493 68.868 0.067 0.000 0.869 571 T HN 0.313 nan 8.240 nan 0.000 0.466 572 A N 0.767 123.613 122.820 0.045 0.000 1.898 572 A HA 0.115 4.435 4.320 -0.000 0.000 0.216 572 A C 2.592 180.192 177.584 0.027 0.000 1.181 572 A CA 1.556 53.606 52.037 0.021 0.000 0.620 572 A CB -0.944 18.055 19.000 -0.001 0.000 0.819 572 A HN 0.461 nan 8.150 nan 0.000 0.442 573 V N 0.119 120.057 119.914 0.041 0.000 2.568 573 V HA -0.202 3.918 4.120 -0.000 0.000 0.253 573 V C 2.658 178.783 176.094 0.053 0.000 1.072 573 V CA 1.807 64.137 62.300 0.051 0.000 1.084 573 V CB -1.374 30.499 31.823 0.083 0.000 0.676 573 V HN 0.619 nan 8.190 nan 0.000 0.469 574 G N -1.472 107.364 108.800 0.060 0.000 2.403 574 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 574 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 574 G C 1.666 176.583 174.900 0.028 0.000 1.154 574 G CA 1.136 46.263 45.100 0.044 0.000 0.784 574 G HN 0.544 nan 8.290 nan 0.000 0.538 575 C N 0.814 120.129 119.300 0.025 0.000 2.457 575 C HA 0.288 4.748 4.460 -0.000 0.000 0.278 575 C C 3.496 178.494 174.990 0.014 0.000 1.309 575 C CA 0.691 59.719 59.018 0.017 0.000 1.735 575 C CB -0.709 27.040 27.740 0.015 0.000 1.992 575 C HN 0.545 nan 8.230 nan 0.000 0.493 576 A N 0.995 123.824 122.820 0.014 0.000 1.930 576 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 576 A C 2.325 179.916 177.584 0.011 0.000 1.175 576 A CA 2.051 54.094 52.037 0.010 0.000 0.627 576 A CB -0.843 18.162 19.000 0.009 0.000 0.815 576 A HN 0.605 nan 8.150 nan 0.000 0.443 577 V N -2.328 117.596 119.914 0.016 0.000 2.358 577 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 577 V C 2.116 178.216 176.094 0.010 0.000 1.047 577 V CA 2.863 65.171 62.300 0.014 0.000 1.035 577 V CB -1.761 30.072 31.823 0.018 0.000 0.658 577 V HN 0.416 nan 8.190 nan 0.000 0.452 578 T N 0.491 115.052 114.554 0.011 0.000 2.746 578 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 578 T C 1.940 176.644 174.700 0.006 0.000 1.039 578 T CA 2.262 64.367 62.100 0.008 0.000 1.142 578 T CB -0.663 68.211 68.868 0.010 0.000 0.866 578 T HN 0.664 nan 8.240 nan 0.000 0.444 579 T N 2.320 116.878 114.554 0.006 0.000 2.788 579 T HA 0.011 4.361 4.350 -0.000 0.000 0.268 579 T C 1.926 176.627 174.700 0.002 0.000 1.044 579 T CA 0.820 62.922 62.100 0.003 0.000 1.139 579 T CB -0.361 68.509 68.868 0.003 0.000 0.867 579 T HN 0.330 nan 8.240 nan 0.000 0.454 580 I N 1.694 122.265 120.570 0.002 0.000 2.072 580 I HA -0.200 3.970 4.170 -0.000 0.000 0.235 580 I C 2.927 179.043 176.117 -0.001 0.000 1.058 580 I CA 1.759 63.059 61.300 0.000 0.000 1.320 580 I CB -0.965 37.036 38.000 0.002 0.000 1.047 580 I HN 0.351 nan 8.210 nan 0.000 0.397 581 S N 0.579 116.280 115.700 0.001 0.000 2.383 581 S HA -0.219 4.250 4.470 -0.000 0.000 0.229 581 S C 2.094 176.695 174.600 0.000 0.000 1.030 581 S CA 1.726 59.926 58.200 0.001 0.000 1.002 581 S CB -0.773 62.429 63.200 0.003 0.000 0.829 581 S HN 0.552 nan 8.310 nan 0.000 0.467 582 S N 1.250 116.950 115.700 0.001 0.000 2.522 582 S HA 0.095 4.565 4.470 -0.000 0.000 0.227 582 S C 1.681 176.280 174.600 -0.001 0.000 0.986 582 S CA 0.395 58.596 58.200 0.001 0.000 0.929 582 S CB -0.574 62.628 63.200 0.003 0.000 0.769 582 S HN 0.589 nan 8.310 nan 0.000 0.529 583 N N 0.988 119.687 118.700 -0.003 0.000 2.336 583 N HA 0.078 4.818 4.740 -0.000 0.000 0.177 583 N C 1.616 177.120 175.510 -0.010 0.000 1.018 583 N CA 0.844 53.890 53.050 -0.006 0.000 0.878 583 N CB -0.376 38.106 38.487 -0.008 0.000 0.997 583 N HN 0.350 nan 8.380 nan 0.000 0.433 584 L N 1.780 122.998 121.223 -0.009 0.000 2.043 584 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 584 L C 2.035 178.899 176.870 -0.010 0.000 1.075 584 L CA 1.667 56.500 54.840 -0.011 0.000 0.752 584 L CB -0.962 41.092 42.059 -0.008 0.000 0.891 584 L HN 0.091 nan 8.230 nan 0.000 0.432 585 T N -1.089 113.461 114.554 -0.006 0.000 2.614 585 T HA -0.227 4.122 4.350 -0.000 0.000 0.263 585 T C 1.769 176.464 174.700 -0.007 0.000 1.055 585 T CA 1.632 63.729 62.100 -0.004 0.000 1.162 585 T CB -0.329 68.539 68.868 -0.001 0.000 0.863 585 T HN 0.293 nan 8.240 nan 0.000 0.414 586 E N 0.619 120.815 120.200 -0.006 0.000 2.160 586 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 586 E C 2.074 178.665 176.600 -0.015 0.000 0.991 586 E CA 0.802 57.197 56.400 -0.007 0.000 0.810 586 E CB -0.292 29.406 29.700 -0.004 0.000 0.742 586 E HN 0.377 nan 8.360 nan 0.000 0.466 587 M N -0.166 119.422 119.600 -0.020 0.000 2.080 587 M HA -0.224 4.256 4.480 -0.000 0.000 0.260 587 M C 2.002 178.280 176.300 -0.035 0.000 1.068 587 M CA 1.699 56.980 55.300 -0.032 0.000 1.109 587 M CB -0.093 32.486 32.600 -0.035 0.000 1.342 587 M HN 0.088 nan 8.290 nan 0.000 0.405 588 S N 0.553 116.237 115.700 -0.027 0.000 2.359 588 S HA -0.188 4.282 4.470 -0.000 0.000 0.223 588 S C 1.699 176.281 174.600 -0.030 0.000 1.039 588 S CA 1.626 59.810 58.200 -0.026 0.000 1.042 588 S CB -0.525 62.666 63.200 -0.015 0.000 0.915 588 S HN 0.526 nan 8.310 nan 0.000 0.439 589 R N 0.732 121.220 120.500 -0.021 0.000 2.094 589 R HA -0.088 4.252 4.340 -0.000 0.000 0.239 589 R C 2.748 179.029 176.300 -0.031 0.000 1.137 589 R CA 1.419 57.508 56.100 -0.018 0.000 0.943 589 R CB -0.979 29.318 30.300 -0.006 0.000 0.850 589 R HN 0.508 nan 8.270 nan 0.000 0.433 590 G N 0.223 109.001 108.800 -0.036 0.000 2.422 590 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 590 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 590 G C 1.460 176.316 174.900 -0.073 0.000 1.146 590 G CA 0.770 45.839 45.100 -0.051 0.000 0.769 590 G HN 0.152 nan 8.290 nan 0.000 0.547 591 V N 0.699 120.570 119.914 -0.073 0.000 2.427 591 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 591 V C 2.770 178.785 176.094 -0.131 0.000 1.051 591 V CA 1.906 64.150 62.300 -0.094 0.000 1.048 591 V CB -0.334 31.441 31.823 -0.080 0.000 0.666 591 V HN 0.341 nan 8.190 nan 0.000 0.456 592 K N -0.332 120.001 120.400 -0.112 0.000 2.063 592 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 592 K C 2.102 178.573 176.600 -0.215 0.000 1.048 592 K CA 1.560 57.755 56.287 -0.154 0.000 0.928 592 K CB -0.362 32.094 32.500 -0.074 0.000 0.713 592 K HN 0.318 nan 8.250 nan 0.000 0.442 593 L N 1.205 122.349 121.223 -0.132 0.000 2.179 593 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 593 L C 1.905 178.689 176.870 -0.143 0.000 1.096 593 L CA 1.117 55.893 54.840 -0.106 0.000 0.779 593 L CB -0.257 41.772 42.059 -0.049 0.000 0.922 593 L HN 0.119 nan 8.230 nan 0.000 0.443 594 L N -0.839 120.296 121.223 -0.148 0.000 2.056 594 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 594 L C 2.514 179.275 176.870 -0.181 0.000 1.078 594 L CA 1.337 56.097 54.840 -0.134 0.000 0.749 594 L CB -0.430 41.565 42.059 -0.107 0.000 0.901 594 L HN 0.383 nan 8.230 nan 0.000 0.433 595 A N -0.014 122.632 122.820 -0.290 0.000 1.865 595 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 595 A C 2.440 179.629 177.584 -0.659 0.000 1.191 595 A CA 2.023 53.784 52.037 -0.459 0.000 0.623 595 A CB -0.980 17.625 19.000 -0.657 0.000 0.826 595 A HN 0.548 nan 8.150 nan 0.000 0.444 596 A N -0.304 122.026 122.820 -0.817 0.000 1.883 596 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 596 A C 2.185 179.785 177.584 0.027 0.000 1.186 596 A CA 1.570 53.372 52.037 -0.393 0.000 0.624 596 A CB -0.735 18.197 19.000 -0.113 0.000 0.822 596 A HN 0.499 nan 8.150 nan 0.000 0.444 597 L N -1.251 119.954 121.223 -0.030 0.000 2.051 597 L HA -0.256 4.084 4.340 -0.000 0.000 0.214 597 L C 2.589 179.487 176.870 0.047 0.000 1.076 597 L CA 1.357 56.215 54.840 0.030 0.000 0.758 597 L CB -0.667 41.384 42.059 -0.013 0.000 0.890 597 L HN 0.337 nan 8.230 nan 0.000 0.433 598 L N -0.591 120.645 121.223 0.022 0.000 2.046 598 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 598 L C 2.700 179.641 176.870 0.119 0.000 1.077 598 L CA 1.633 56.508 54.840 0.058 0.000 0.747 598 L CB -0.475 41.609 42.059 0.042 0.000 0.896 598 L HN 0.219 nan 8.230 nan 0.000 0.432 599 E N -0.911 119.421 120.200 0.220 0.000 2.112 599 E HA -0.225 4.125 4.350 -0.000 0.000 0.190 599 E C 1.704 178.395 176.600 0.152 0.000 0.979 599 E CA 1.173 57.709 56.400 0.228 0.000 0.814 599 E CB -0.091 29.833 29.700 0.373 0.000 0.762 599 E HN 0.527 nan 8.360 nan 0.000 0.460 600 D N 1.217 121.718 120.400 0.167 0.000 2.149 600 D HA -0.187 4.453 4.640 -0.000 0.000 0.198 600 D C 1.738 178.089 176.300 0.085 0.000 0.990 600 D CA 0.993 55.064 54.000 0.118 0.000 0.839 600 D CB 0.093 40.969 40.800 0.127 0.000 0.948 600 D HN 0.086 nan 8.370 nan 0.000 0.460 601 E N -1.360 118.888 120.200 0.080 0.000 2.511 601 E HA 0.041 4.391 4.350 -0.000 0.000 0.196 601 E C 0.988 177.617 176.600 0.049 0.000 1.066 601 E CA 0.502 56.937 56.400 0.059 0.000 0.871 601 E CB -0.058 29.672 29.700 0.050 0.000 0.863 601 E HN 0.417 nan 8.360 nan 0.000 0.520 602 G N -0.241 108.591 108.800 0.053 0.000 2.157 602 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.239 602 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.239 602 G C 0.293 175.219 174.900 0.043 0.000 0.982 602 G CA -0.054 45.071 45.100 0.041 0.000 0.650 602 G HN 0.527 nan 8.290 nan 0.000 0.527 603 G N -0.765 108.069 108.800 0.057 0.000 2.820 603 G HA2 0.583 4.543 3.960 -0.000 0.000 0.291 603 G HA3 0.583 4.543 3.960 -0.000 0.000 0.291 603 G C -0.514 174.431 174.900 0.076 0.000 1.323 603 G CA -0.137 44.997 45.100 0.056 0.000 1.055 603 G HN 0.460 nan 8.290 nan 0.000 0.520 604 N N -1.175 117.567 118.700 0.070 0.000 2.456 604 N HA 0.538 5.278 4.740 -0.000 0.000 0.296 604 N C 0.727 176.309 175.510 0.121 0.000 1.102 604 N CA -0.040 53.062 53.050 0.085 0.000 0.924 604 N CB 1.810 40.330 38.487 0.055 0.000 1.186 604 N HN 0.495 nan 8.380 nan 0.000 0.492 605 G N 1.728 110.645 108.800 0.194 0.000 2.945 605 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.225 605 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.225 605 G C 1.236 176.241 174.900 0.176 0.000 1.046 605 G CA -0.021 45.201 45.100 0.204 0.000 0.842 605 G HN 0.621 nan 8.290 nan 0.000 0.543 606 R N 1.346 121.949 120.500 0.171 0.000 2.091 606 R HA -0.053 4.287 4.340 -0.000 0.000 0.238 606 R C -0.425 175.917 176.300 0.069 0.000 1.136 606 R CA 1.877 58.051 56.100 0.125 0.000 0.959 606 R CB -0.851 29.502 30.300 0.088 0.000 0.856 606 R HN 0.249 nan 8.270 nan 0.000 0.437 607 P HA -0.142 nan 4.420 nan 0.000 0.219 607 P C 1.169 178.478 177.300 0.014 0.000 1.146 607 P CA 0.879 63.995 63.100 0.027 0.000 0.808 607 P CB -0.059 31.653 31.700 0.021 0.000 0.779 608 L N -1.390 119.840 121.223 0.012 0.000 2.044 608 L HA -0.047 4.293 4.340 -0.000 0.000 0.205 608 L C 1.975 178.837 176.870 -0.014 0.000 1.075 608 L CA 1.776 56.609 54.840 -0.012 0.000 0.747 608 L CB -1.407 40.635 42.059 -0.028 0.000 0.903 608 L HN -0.171 nan 8.230 nan 0.000 0.435 609 L N -0.195 121.030 121.223 0.005 0.000 2.191 609 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 609 L C 2.595 179.474 176.870 0.015 0.000 1.103 609 L CA 1.863 56.710 54.840 0.010 0.000 0.769 609 L CB -1.137 40.956 42.059 0.058 0.000 0.908 609 L HN 0.572 nan 8.230 nan 0.000 0.438 610 Q N -1.191 118.621 119.800 0.020 0.000 2.187 610 Q HA -0.032 4.308 4.340 -0.000 0.000 0.199 610 Q C 2.161 178.163 176.000 0.004 0.000 0.957 610 Q CA 1.296 57.108 55.803 0.015 0.000 0.857 610 Q CB 0.034 28.784 28.738 0.019 0.000 0.929 610 Q HN 0.427 nan 8.270 nan 0.000 0.453 611 A N 0.334 123.152 122.820 -0.003 0.000 1.929 611 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 611 A C 2.239 179.813 177.584 -0.017 0.000 1.176 611 A CA 1.350 53.380 52.037 -0.011 0.000 0.628 611 A CB -0.905 18.085 19.000 -0.018 0.000 0.816 611 A HN 0.505 nan 8.150 nan 0.000 0.444 612 A N 0.525 123.332 122.820 -0.020 0.000 2.015 612 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 612 A C 2.051 179.626 177.584 -0.014 0.000 1.163 612 A CA 1.795 53.818 52.037 -0.024 0.000 0.646 612 A CB -0.378 18.602 19.000 -0.032 0.000 0.806 612 A HN 0.687 nan 8.150 nan 0.000 0.448 613 K N -0.749 119.648 120.400 -0.006 0.000 2.314 613 K HA 0.139 4.459 4.320 -0.000 0.000 0.198 613 K C 1.758 178.357 176.600 -0.002 0.000 1.045 613 K CA 1.003 57.290 56.287 -0.001 0.000 0.988 613 K CB -0.437 32.066 32.500 0.006 0.000 0.783 613 K HN 0.173 nan 8.250 nan 0.000 0.484 614 G N 1.706 110.504 108.800 -0.003 0.000 2.408 614 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 614 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 614 G C 1.383 176.279 174.900 -0.006 0.000 1.150 614 G CA 0.646 45.744 45.100 -0.003 0.000 0.776 614 G HN 0.277 nan 8.290 nan 0.000 0.542 615 L N 1.237 122.454 121.223 -0.010 0.000 2.109 615 L HA 0.307 4.647 4.340 -0.000 0.000 0.207 615 L C 2.957 179.822 176.870 -0.009 0.000 1.086 615 L CA 1.880 56.713 54.840 -0.012 0.000 0.760 615 L CB -0.646 41.401 42.059 -0.019 0.000 0.910 615 L HN 0.198 nan 8.230 nan 0.000 0.437 616 A N -0.294 122.521 122.820 -0.008 0.000 1.902 616 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 616 A C 2.335 179.917 177.584 -0.002 0.000 1.181 616 A CA 1.546 53.580 52.037 -0.005 0.000 0.623 616 A CB -1.604 17.393 19.000 -0.004 0.000 0.818 616 A HN 0.522 nan 8.150 nan 0.000 0.443 617 G N -0.287 108.513 108.800 -0.001 0.000 2.514 617 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 617 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 617 G C 1.835 176.735 174.900 0.000 0.000 1.198 617 G CA 1.887 46.987 45.100 0.000 0.000 0.780 617 G HN 0.898 nan 8.290 nan 0.000 0.565 618 A N -0.147 122.673 122.820 -0.001 0.000 1.903 618 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 618 A C 2.648 180.232 177.584 -0.000 0.000 1.191 618 A CA 2.289 54.326 52.037 -0.001 0.000 0.638 618 A CB -0.894 18.104 19.000 -0.003 0.000 0.823 618 A HN 0.346 nan 8.150 nan 0.000 0.451 619 V N -0.218 119.695 119.914 -0.001 0.000 2.343 619 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 619 V C 2.914 179.009 176.094 0.002 0.000 1.051 619 V CA 2.387 64.687 62.300 -0.000 0.000 1.036 619 V CB -0.611 31.211 31.823 -0.002 0.000 0.654 619 V HN 0.778 nan 8.190 nan 0.000 0.451 620 S N -0.102 115.599 115.700 0.001 0.000 2.383 620 S HA -0.281 4.189 4.470 -0.000 0.000 0.229 620 S C 1.999 176.602 174.600 0.003 0.000 1.030 620 S CA 2.166 60.368 58.200 0.003 0.000 1.002 620 S CB -0.304 62.897 63.200 0.002 0.000 0.829 620 S HN 0.661 nan 8.310 nan 0.000 0.467 621 E N 0.446 120.647 120.200 0.003 0.000 2.208 621 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 621 E C 1.827 178.430 176.600 0.005 0.000 0.988 621 E CA 0.837 57.240 56.400 0.004 0.000 0.828 621 E CB -0.492 29.210 29.700 0.003 0.000 0.763 621 E HN 0.552 nan 8.360 nan 0.000 0.478 622 L N 0.014 121.240 121.223 0.005 0.000 2.027 622 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 622 L C 2.067 178.943 176.870 0.010 0.000 1.074 622 L CA 1.552 56.396 54.840 0.007 0.000 0.745 622 L CB -0.418 41.644 42.059 0.006 0.000 0.898 622 L HN 0.235 nan 8.230 nan 0.000 0.433 623 L N -0.722 120.507 121.223 0.009 0.000 2.013 623 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 623 L C 2.828 179.704 176.870 0.011 0.000 1.073 623 L CA 1.764 56.611 54.840 0.011 0.000 0.753 623 L CB -0.566 41.498 42.059 0.008 0.000 0.890 623 L HN 0.275 nan 8.230 nan 0.000 0.432 624 R N 0.067 120.572 120.500 0.008 0.000 2.083 624 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 624 R C 2.383 178.689 176.300 0.011 0.000 1.137 624 R CA 1.757 57.862 56.100 0.008 0.000 0.951 624 R CB -0.417 29.886 30.300 0.006 0.000 0.851 624 R HN 0.447 nan 8.270 nan 0.000 0.434 625 S N -0.530 115.178 115.700 0.012 0.000 2.603 625 S HA 0.084 4.554 4.470 -0.000 0.000 0.229 625 S C 1.437 176.050 174.600 0.022 0.000 0.972 625 S CA 0.615 58.824 58.200 0.015 0.000 0.935 625 S CB 0.532 63.739 63.200 0.012 0.000 0.769 625 S HN 0.333 nan 8.310 nan 0.000 0.536 626 A N 0.132 122.967 122.820 0.024 0.000 2.390 626 A HA 0.351 4.670 4.320 -0.000 0.000 0.232 626 A C 0.700 178.312 177.584 0.047 0.000 1.233 626 A CA -0.486 51.574 52.037 0.038 0.000 0.907 626 A CB -0.087 18.936 19.000 0.037 0.000 0.967 626 A HN 0.553 nan 8.150 nan 0.000 0.512 627 Q N 1.522 121.340 119.800 0.029 0.000 2.315 627 Q HA 0.180 4.520 4.340 -0.000 0.000 0.289 627 Q C -2.114 173.901 176.000 0.024 0.000 1.044 627 Q CA -1.115 54.698 55.803 0.017 0.000 0.920 627 Q CB 0.381 29.121 28.738 0.004 0.000 1.214 627 Q HN 0.327 nan 8.270 nan 0.000 0.392 628 P HA 0.193 nan 4.420 nan 0.000 0.274 628 P C -1.315 175.975 177.300 -0.017 0.000 1.246 628 P CA -0.233 62.862 63.100 -0.009 0.000 0.795 628 P CB 0.606 32.199 31.700 -0.178 0.000 1.006 629 A N 0.729 123.549 122.820 0.001 0.000 2.348 629 A HA 0.017 4.337 4.320 -0.000 0.000 0.653 629 A C 0.416 178.006 177.584 0.009 0.000 0.215 629 A CA 0.181 52.219 52.037 0.002 0.000 0.165 629 A CB -2.517 16.472 19.000 -0.018 0.000 3.786 629 A HN 0.683 nan 8.150 nan 0.000 0.522 630 S N 0.150 115.859 115.700 0.016 0.000 4.572 630 S HA 0.130 4.600 4.470 -0.000 0.000 0.469 630 S C 1.231 175.838 174.600 0.013 0.000 0.896 630 S CA 1.118 59.326 58.200 0.014 0.000 1.233 630 S CB -0.796 62.409 63.200 0.009 0.000 2.275 630 S HN 2.533 nan 8.310 nan 0.000 0.334 631 A N 2.140 124.969 122.820 0.015 0.000 2.480 631 A HA 0.575 4.895 4.320 -0.000 0.000 0.191 631 A C 0.214 177.806 177.584 0.012 0.000 1.503 631 A CA 0.735 52.780 52.037 0.014 0.000 1.110 631 A CB 0.241 19.252 19.000 0.018 0.000 1.401 631 A HN 0.801 nan 8.150 nan 0.000 0.533 632 E N -1.607 118.601 120.200 0.013 0.000 9.073 632 E HA -0.074 4.276 4.350 -0.000 0.000 0.486 632 E C -2.713 173.893 176.600 0.010 0.000 1.369 632 E CA 0.938 57.344 56.400 0.010 0.000 2.399 632 E CB -1.528 28.176 29.700 0.008 0.000 1.019 632 E HN 0.253 nan 8.360 nan 0.000 0.265 633 P HA -0.251 nan 4.420 nan 0.000 0.271 633 P C 0.514 177.819 177.300 0.008 0.000 1.138 633 P CA 1.188 64.292 63.100 0.007 0.000 0.751 633 P CB 0.332 32.035 31.700 0.005 0.000 0.723 634 R N 2.272 122.776 120.500 0.007 0.000 2.200 634 R HA -0.247 4.093 4.340 -0.000 0.000 0.234 634 R C 1.967 178.270 176.300 0.006 0.000 1.127 634 R CA 1.488 57.592 56.100 0.006 0.000 0.989 634 R CB -0.128 30.174 30.300 0.003 0.000 0.869 634 R HN 0.393 nan 8.270 nan 0.000 0.459 635 Q N 0.887 120.690 119.800 0.005 0.000 2.152 635 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 635 Q C 1.138 177.141 176.000 0.005 0.000 0.985 635 Q CA 2.293 58.099 55.803 0.004 0.000 0.863 635 Q CB -0.220 28.520 28.738 0.003 0.000 0.904 635 Q HN 0.522 nan 8.270 nan 0.000 0.422 636 N N -0.558 118.145 118.700 0.006 0.000 2.018 636 N HA -0.209 4.531 4.740 -0.000 0.000 0.196 636 N C 1.719 177.233 175.510 0.007 0.000 1.043 636 N CA 1.357 54.411 53.050 0.006 0.000 0.856 636 N CB -0.357 38.135 38.487 0.008 0.000 1.042 636 N HN 0.262 nan 8.380 nan 0.000 0.423 637 L N 0.720 121.948 121.223 0.008 0.000 2.131 637 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 637 L C 1.875 178.748 176.870 0.005 0.000 1.092 637 L CA 0.809 55.654 54.840 0.009 0.000 0.759 637 L CB -0.088 41.978 42.059 0.012 0.000 0.903 637 L HN 0.159 nan 8.230 nan 0.000 0.435 638 L N -0.072 121.153 121.223 0.004 0.000 1.994 638 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 638 L C 2.603 179.474 176.870 0.002 0.000 1.071 638 L CA 2.047 56.888 54.840 0.002 0.000 0.745 638 L CB -1.303 40.757 42.059 0.001 0.000 0.892 638 L HN 0.469 nan 8.230 nan 0.000 0.431 639 Q N -0.836 118.965 119.800 0.002 0.000 2.062 639 Q HA -0.276 4.064 4.340 -0.000 0.000 0.209 639 Q C 2.133 178.135 176.000 0.002 0.000 0.996 639 Q CA 2.533 58.337 55.803 0.002 0.000 0.859 639 Q CB -0.169 28.571 28.738 0.002 0.000 0.920 639 Q HN 0.506 nan 8.270 nan 0.000 0.415 640 A N 0.556 123.378 122.820 0.003 0.000 1.908 640 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 640 A C 2.287 179.872 177.584 0.002 0.000 1.181 640 A CA 1.934 53.973 52.037 0.003 0.000 0.627 640 A CB -1.142 17.860 19.000 0.004 0.000 0.818 640 A HN 0.619 nan 8.150 nan 0.000 0.445 641 A N -0.486 122.335 122.820 0.002 0.000 1.865 641 A HA 0.081 4.400 4.320 -0.000 0.000 0.217 641 A C 2.472 180.056 177.584 -0.001 0.000 1.191 641 A CA 2.047 54.084 52.037 0.001 0.000 0.623 641 A CB -1.516 17.484 19.000 0.000 0.000 0.826 641 A HN 0.829 nan 8.150 nan 0.000 0.444 642 G N -0.568 108.232 108.800 -0.000 0.000 2.450 642 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 642 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 642 G C 1.387 176.286 174.900 -0.001 0.000 1.130 642 G CA 1.044 46.144 45.100 -0.001 0.000 0.760 642 G HN 0.716 nan 8.290 nan 0.000 0.557 643 N N -0.265 118.435 118.700 -0.001 0.000 2.309 643 N HA -0.065 4.675 4.740 -0.000 0.000 0.182 643 N C 2.128 177.637 175.510 -0.003 0.000 1.018 643 N CA 0.522 53.571 53.050 -0.001 0.000 0.876 643 N CB 0.063 38.550 38.487 -0.000 0.000 0.972 643 N HN 0.204 nan 8.380 nan 0.000 0.434 644 V N 0.523 120.435 119.914 -0.003 0.000 2.323 644 V HA -0.106 4.014 4.120 -0.000 0.000 0.244 644 V C 2.454 178.544 176.094 -0.006 0.000 1.041 644 V CA 1.929 64.226 62.300 -0.004 0.000 1.025 644 V CB -0.985 30.836 31.823 -0.004 0.000 0.656 644 V HN 0.352 nan 8.190 nan 0.000 0.451 645 G N -0.652 108.145 108.800 -0.004 0.000 2.421 645 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.216 645 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.216 645 G C 1.521 176.418 174.900 -0.005 0.000 1.171 645 G CA 1.182 46.279 45.100 -0.005 0.000 0.775 645 G HN 0.495 nan 8.290 nan 0.000 0.543 646 Q N 0.924 120.721 119.800 -0.004 0.000 2.061 646 Q HA 0.037 4.377 4.340 -0.000 0.000 0.204 646 Q C 2.674 178.670 176.000 -0.006 0.000 0.984 646 Q CA 2.260 58.061 55.803 -0.004 0.000 0.846 646 Q CB -0.760 27.976 28.738 -0.003 0.000 0.902 646 Q HN 0.367 nan 8.270 nan 0.000 0.421 647 A N -0.175 122.641 122.820 -0.007 0.000 1.877 647 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 647 A C 2.276 179.850 177.584 -0.016 0.000 1.186 647 A CA 2.262 54.293 52.037 -0.010 0.000 0.620 647 A CB -1.027 17.968 19.000 -0.009 0.000 0.822 647 A HN 0.610 nan 8.150 nan 0.000 0.443 648 S N -0.223 115.467 115.700 -0.016 0.000 2.383 648 S HA -0.001 4.469 4.470 -0.000 0.000 0.227 648 S C 2.051 176.638 174.600 -0.022 0.000 1.026 648 S CA 1.151 59.337 58.200 -0.023 0.000 0.981 648 S CB -1.227 61.960 63.200 -0.021 0.000 0.818 648 S HN 0.711 nan 8.310 nan 0.000 0.472 649 G N 1.938 110.730 108.800 -0.013 0.000 2.459 649 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 649 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 649 G C 1.338 176.230 174.900 -0.013 0.000 1.183 649 G CA 0.924 46.019 45.100 -0.009 0.000 0.776 649 G HN 0.621 nan 8.290 nan 0.000 0.552 650 E N -0.219 119.973 120.200 -0.013 0.000 2.204 650 E HA -0.013 4.337 4.350 -0.000 0.000 0.195 650 E C 2.372 178.958 176.600 -0.023 0.000 0.990 650 E CA 0.211 56.603 56.400 -0.013 0.000 0.821 650 E CB -0.117 29.577 29.700 -0.010 0.000 0.750 650 E HN 0.353 nan 8.360 nan 0.000 0.477 651 L N 0.499 121.703 121.223 -0.033 0.000 2.023 651 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 651 L C 2.010 178.836 176.870 -0.072 0.000 1.073 651 L CA 0.858 55.667 54.840 -0.051 0.000 0.745 651 L CB -0.148 41.875 42.059 -0.060 0.000 0.900 651 L HN 0.227 nan 8.230 nan 0.000 0.435 652 L N 0.200 121.376 121.223 -0.077 0.000 2.137 652 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 652 L C 2.534 179.383 176.870 -0.035 0.000 1.085 652 L CA 1.650 56.441 54.840 -0.082 0.000 0.760 652 L CB -1.210 40.830 42.059 -0.031 0.000 0.893 652 L HN 0.404 nan 8.230 nan 0.000 0.434 653 Q N -1.227 118.561 119.800 -0.020 0.000 2.500 653 Q HA -0.077 4.263 4.340 -0.000 0.000 0.213 653 Q C 0.381 176.374 176.000 -0.013 0.000 0.974 653 Q CA 0.115 55.914 55.803 -0.007 0.000 0.918 653 Q CB 0.103 28.839 28.738 -0.003 0.000 0.980 653 Q HN 0.437 nan 8.270 nan 0.000 0.505 654 Q N 0.000 119.781 119.800 -0.031 0.000 2.315 654 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 654 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 654 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 654 Q HN 0.000 nan 8.270 nan 0.000 0.481