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 1coz_1_B DATA FIRST_RESID 501 DATA SEQUENCE MKKVITYGTF DLLHWGHIKL LERAKQLGDY LVVAISTDEF NLQKQKKAYH DATA SEQUENCE SYEHRKLILE TIRYVDEVIP EKNWEQKKQD IIDHNIDVFV MGDDWEGKFD DATA SEQUENCE FLKDQCEVVY LPRTEGISTT KIKEEI 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 501 M HA 0.000 nan 4.480 nan 0.000 0.227 501 M C 0.000 176.295 176.300 -0.008 0.000 1.140 501 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 501 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 502 K N 4.895 125.305 120.400 0.017 0.000 2.273 502 K HA 0.361 4.680 4.320 -0.002 0.000 0.287 502 K C -0.945 175.684 176.600 0.048 0.000 1.089 502 K CA -0.156 56.145 56.287 0.024 0.000 0.909 502 K CB 0.682 33.197 32.500 0.025 0.000 1.123 502 K HN 0.565 nan 8.250 nan 0.000 0.473 503 K N 2.666 123.089 120.400 0.040 0.000 2.172 503 K HA 0.298 4.617 4.320 -0.002 0.000 0.276 503 K C -0.706 175.935 176.600 0.068 0.000 1.013 503 K CA -0.815 55.520 56.287 0.079 0.000 0.913 503 K CB 1.803 34.324 32.500 0.035 0.000 1.055 503 K HN 0.205 nan 8.250 nan 0.000 0.461 504 V N 4.117 124.074 119.914 0.072 0.000 2.715 504 V HA 0.535 4.654 4.120 -0.002 0.000 0.310 504 V C -0.329 175.747 176.094 -0.031 0.000 1.054 504 V CA -0.980 61.328 62.300 0.012 0.000 0.928 504 V CB 1.828 33.641 31.823 -0.018 0.000 1.007 504 V HN 0.719 nan 8.190 nan 0.000 0.437 505 I N 1.860 122.382 120.570 -0.080 0.000 2.828 505 I HA 0.763 4.932 4.170 -0.002 0.000 0.302 505 I C -0.713 175.216 176.117 -0.313 0.000 1.101 505 I CA 0.063 61.251 61.300 -0.186 0.000 1.031 505 I CB 2.594 40.518 38.000 -0.126 0.000 1.231 505 I HN 0.761 nan 8.210 nan 0.000 0.427 506 T N 4.053 118.365 114.554 -0.403 0.000 2.889 506 T HA 0.587 4.936 4.350 -0.002 0.000 0.315 506 T C -1.870 172.604 174.700 -0.376 0.000 1.291 506 T CA -0.245 61.644 62.100 -0.352 0.000 1.028 506 T CB 0.912 69.667 68.868 -0.188 0.000 1.235 506 T HN 0.370 nan 8.240 nan 0.000 0.491 507 Y N 0.724 120.887 120.300 -0.229 0.000 2.485 507 Y HA 0.816 5.365 4.550 -0.002 0.000 0.345 507 Y C 0.837 176.713 175.900 -0.040 0.000 0.998 507 Y CA -0.071 57.962 58.100 -0.111 0.000 1.059 507 Y CB 2.587 40.922 38.460 -0.207 0.000 1.234 507 Y HN 1.067 nan 8.280 nan 0.000 0.461 508 G N -0.196 108.712 108.800 0.181 0.000 2.320 508 G HA2 0.327 4.286 3.960 -0.002 0.000 0.296 508 G HA3 0.327 4.286 3.960 -0.002 0.000 0.296 508 G C -0.342 174.552 174.900 -0.010 0.000 1.306 508 G CA -0.373 44.685 45.100 -0.070 0.000 0.836 508 G HN 0.416 nan 8.290 nan 0.000 0.517 509 T N -0.289 114.146 114.554 -0.198 0.000 3.046 509 T HA 0.228 4.577 4.350 -0.002 0.000 0.242 509 T C 0.736 175.451 174.700 0.026 0.000 1.018 509 T CA 0.845 62.931 62.100 -0.023 0.000 1.131 509 T CB -0.206 68.653 68.868 -0.015 0.000 0.904 509 T HN 0.883 nan 8.240 nan 0.000 0.459 510 F N 2.370 122.200 119.950 -0.199 0.000 2.866 510 F HA -0.199 4.327 4.527 -0.002 0.000 0.254 510 F C 1.004 176.739 175.800 -0.107 0.000 1.009 510 F CA 0.121 57.855 58.000 -0.444 0.000 0.907 510 F CB -1.929 36.816 39.000 -0.425 0.000 0.859 510 F HN 0.182 nan 8.300 nan 0.000 0.842 511 D N 0.793 121.285 120.400 0.153 0.000 2.107 511 D HA 0.009 4.648 4.640 -0.002 0.000 0.204 511 D C 0.885 177.416 176.300 0.386 0.000 0.978 511 D CA 1.344 55.502 54.000 0.262 0.000 0.852 511 D CB 0.175 41.103 40.800 0.213 0.000 1.008 511 D HN 0.387 nan 8.370 nan 0.000 0.458 512 L N 1.774 123.219 121.223 0.370 0.000 2.417 512 L HA 0.280 4.619 4.340 -0.002 0.000 0.258 512 L C -0.527 176.574 176.870 0.384 0.000 1.088 512 L CA -1.043 54.013 54.840 0.360 0.000 0.975 512 L CB 1.224 43.427 42.059 0.240 0.000 1.341 512 L HN 0.111 nan 8.230 nan 0.000 0.431 513 L N 4.055 125.478 121.223 0.334 0.000 2.706 513 L HA -0.074 4.266 4.340 -0.002 0.000 0.282 513 L C 0.294 177.320 176.870 0.260 0.000 1.219 513 L CA 1.003 56.039 54.840 0.328 0.000 0.935 513 L CB -0.390 41.781 42.059 0.186 0.000 1.204 513 L HN 0.539 nan 8.230 nan 0.000 0.491 514 H N 2.390 121.581 119.070 0.202 0.000 2.908 514 H HA 0.410 4.965 4.556 -0.001 0.000 0.350 514 H C 0.373 175.725 175.328 0.040 0.000 1.217 514 H CA -0.585 55.481 56.048 0.030 0.000 1.168 514 H CB 0.065 29.677 29.762 -0.250 0.000 1.891 514 H HN 0.527 nan 8.280 nan 0.000 0.566 515 W N 0.242 121.668 121.300 0.210 0.000 2.421 515 W HA 0.037 4.696 4.660 -0.001 0.000 0.270 515 W C 1.159 177.776 176.519 0.163 0.000 1.233 515 W CA 0.768 58.203 57.345 0.150 0.000 1.226 515 W CB -1.560 27.965 29.460 0.108 0.000 1.121 515 W HN 0.713 nan 8.180 nan 0.000 0.579 516 G N 0.694 109.388 108.800 -0.178 0.000 2.394 516 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.215 516 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.215 516 G C 1.254 176.135 174.900 -0.032 0.000 1.165 516 G CA 1.207 46.214 45.100 -0.154 0.000 0.784 516 G HN 0.432 nan 8.290 nan 0.000 0.535 517 H N -0.159 118.790 119.070 -0.202 0.000 2.353 517 H HA -0.018 4.537 4.556 -0.001 0.000 0.300 517 H C 2.612 177.987 175.328 0.078 0.000 1.090 517 H CA 0.669 56.682 56.048 -0.059 0.000 1.327 517 H CB 0.156 29.855 29.762 -0.106 0.000 1.383 517 H HN 0.172 nan 8.280 nan 0.000 0.508 518 I N 1.153 121.847 120.570 0.208 0.000 2.163 518 I HA -0.243 3.926 4.170 -0.002 0.000 0.243 518 I C 2.165 178.362 176.117 0.133 0.000 1.085 518 I CA 1.295 62.717 61.300 0.204 0.000 1.347 518 I CB -0.739 37.407 38.000 0.244 0.000 1.044 518 I HN 0.208 nan 8.210 nan 0.000 0.408 519 K N 0.427 120.906 120.400 0.131 0.000 2.147 519 K HA -0.117 4.202 4.320 -0.002 0.000 0.205 519 K C 2.028 178.637 176.600 0.015 0.000 1.049 519 K CA 0.733 57.063 56.287 0.072 0.000 0.936 519 K CB -0.588 31.985 32.500 0.121 0.000 0.722 519 K HN 0.279 nan 8.250 nan 0.000 0.446 520 L N 0.995 122.254 121.223 0.060 0.000 2.005 520 L HA -0.117 4.223 4.340 -0.002 0.000 0.207 520 L C 2.062 178.923 176.870 -0.015 0.000 1.072 520 L CA 1.417 56.291 54.840 0.056 0.000 0.744 520 L CB -0.808 41.337 42.059 0.144 0.000 0.895 520 L HN 0.119 nan 8.230 nan 0.000 0.433 521 L N 0.003 121.218 121.223 -0.014 0.000 2.079 521 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 521 L C 2.624 179.277 176.870 -0.362 0.000 1.081 521 L CA 1.541 56.315 54.840 -0.110 0.000 0.752 521 L CB -0.489 41.559 42.059 -0.017 0.000 0.896 521 L HN 0.429 nan 8.230 nan 0.000 0.433 522 E N 0.587 120.449 120.200 -0.563 0.000 2.031 522 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 522 E C 2.370 178.698 176.600 -0.454 0.000 0.994 522 E CA 1.174 56.994 56.400 -0.967 0.000 0.800 522 E CB 0.090 29.402 29.700 -0.645 0.000 0.752 522 E HN 0.384 nan 8.360 nan 0.000 0.447 523 R N 0.013 120.372 120.500 -0.235 0.000 2.092 523 R HA -0.067 4.272 4.340 -0.002 0.000 0.231 523 R C 2.408 178.644 176.300 -0.107 0.000 1.119 523 R CA 1.001 57.026 56.100 -0.126 0.000 0.970 523 R CB -0.258 30.008 30.300 -0.057 0.000 0.864 523 R HN 0.176 nan 8.270 nan 0.000 0.440 524 A N 1.509 124.260 122.820 -0.115 0.000 1.898 524 A HA -0.207 4.112 4.320 -0.002 0.000 0.216 524 A C 2.060 179.588 177.584 -0.093 0.000 1.181 524 A CA 1.543 53.524 52.037 -0.093 0.000 0.620 524 A CB -0.279 18.664 19.000 -0.096 0.000 0.819 524 A HN 0.070 nan 8.150 nan 0.000 0.442 525 K N 0.792 121.117 120.400 -0.125 0.000 2.097 525 K HA -0.197 4.122 4.320 -0.002 0.000 0.206 525 K C 2.088 178.657 176.600 -0.052 0.000 1.049 525 K CA 1.967 58.206 56.287 -0.079 0.000 0.933 525 K CB -0.494 31.971 32.500 -0.059 0.000 0.717 525 K HN 0.730 nan 8.250 nan 0.000 0.442 526 Q N -0.372 119.382 119.800 -0.076 0.000 2.541 526 Q HA -0.059 4.280 4.340 -0.002 0.000 0.215 526 Q C 0.657 176.644 176.000 -0.020 0.000 0.977 526 Q CA 0.673 56.453 55.803 -0.039 0.000 0.934 526 Q CB 0.063 28.774 28.738 -0.046 0.000 0.988 526 Q HN 0.126 nan 8.270 nan 0.000 0.521 527 L N -0.023 121.187 121.223 -0.023 0.000 2.607 527 L HA 0.426 4.765 4.340 -0.002 0.000 0.228 527 L C 0.778 177.650 176.870 0.003 0.000 1.123 527 L CA 0.690 55.523 54.840 -0.010 0.000 0.890 527 L CB 0.581 42.629 42.059 -0.017 0.000 1.103 527 L HN 0.396 nan 8.230 nan 0.000 0.468 528 G N -2.255 106.550 108.800 0.009 0.000 2.753 528 G HA2 0.273 4.232 3.960 -0.002 0.000 0.303 528 G HA3 0.273 4.232 3.960 -0.002 0.000 0.303 528 G C -0.559 174.367 174.900 0.042 0.000 1.242 528 G CA -0.160 44.956 45.100 0.028 0.000 0.810 528 G HN -0.094 nan 8.290 nan 0.000 0.515 529 D N -1.331 119.112 120.400 0.072 0.000 2.479 529 D HA 0.188 4.827 4.640 -0.002 0.000 0.221 529 D C -0.878 175.516 176.300 0.157 0.000 1.104 529 D CA 0.542 54.597 54.000 0.091 0.000 0.849 529 D CB 1.565 42.417 40.800 0.086 0.000 1.072 529 D HN 0.158 nan 8.370 nan 0.000 0.502 530 Y N 1.080 121.372 120.300 -0.013 0.000 2.401 530 Y HA 0.415 4.964 4.550 -0.001 0.000 0.330 530 Y C -1.934 173.942 175.900 -0.039 0.000 1.071 530 Y CA -1.214 56.873 58.100 -0.021 0.000 1.049 530 Y CB 1.506 39.956 38.460 -0.016 0.000 1.239 530 Y HN -0.250 nan 8.280 nan 0.000 0.437 531 L N 7.158 128.264 121.223 -0.194 0.000 2.305 531 L HA 0.775 5.114 4.340 -0.002 0.000 0.284 531 L C -1.670 175.057 176.870 -0.238 0.000 1.013 531 L CA -0.668 54.080 54.840 -0.154 0.000 0.819 531 L CB 1.396 43.365 42.059 -0.150 0.000 1.227 531 L HN 0.450 nan 8.230 nan 0.000 0.417 532 V N 5.808 125.638 119.914 -0.140 0.000 2.435 532 V HA 0.550 4.669 4.120 -0.002 0.000 0.290 532 V C -0.408 175.517 176.094 -0.282 0.000 1.030 532 V CA -0.679 61.507 62.300 -0.189 0.000 0.881 532 V CB 1.797 33.522 31.823 -0.163 0.000 0.983 532 V HN 0.512 nan 8.190 nan 0.000 0.445 533 V N 3.955 123.683 119.914 -0.310 0.000 2.409 533 V HA 0.715 4.834 4.120 -0.002 0.000 0.291 533 V C 0.368 176.264 176.094 -0.330 0.000 1.020 533 V CA -0.623 61.467 62.300 -0.350 0.000 0.848 533 V CB 1.582 33.153 31.823 -0.420 0.000 0.990 533 V HN 0.965 nan 8.190 nan 0.000 0.430 534 A N 7.069 129.626 122.820 -0.438 0.000 2.260 534 A HA 0.851 5.170 4.320 -0.002 0.000 0.308 534 A C -0.295 177.244 177.584 -0.075 0.000 1.254 534 A CA -0.443 51.390 52.037 -0.340 0.000 0.874 534 A CB 0.279 18.861 19.000 -0.697 0.000 1.153 534 A HN 0.998 nan 8.150 nan 0.000 0.527 535 I N 0.026 120.643 120.570 0.078 0.000 2.530 535 I HA 0.561 4.730 4.170 -0.002 0.000 0.297 535 I C -0.043 176.244 176.117 0.283 0.000 1.011 535 I CA -0.594 60.828 61.300 0.203 0.000 1.107 535 I CB 2.085 40.190 38.000 0.176 0.000 1.285 535 I HN 0.363 nan 8.210 nan 0.000 0.436 536 S N 3.990 119.841 115.700 0.252 0.000 2.575 536 S HA 0.074 4.543 4.470 -0.002 0.000 0.295 536 S C 0.665 175.424 174.600 0.264 0.000 1.267 536 S CA -0.083 58.274 58.200 0.262 0.000 1.074 536 S CB 0.046 63.314 63.200 0.112 0.000 0.829 536 S HN 0.862 nan 8.310 nan 0.000 0.497 537 T N 0.588 115.232 114.554 0.150 0.000 2.788 537 T HA 0.180 4.529 4.350 -0.002 0.000 0.287 537 T C 0.608 175.346 174.700 0.063 0.000 1.007 537 T CA -0.715 61.352 62.100 -0.055 0.000 1.005 537 T CB 0.452 69.172 68.868 -0.247 0.000 1.012 537 T HN 0.452 nan 8.240 nan 0.000 0.530 538 D N 0.348 120.768 120.400 0.032 0.000 2.224 538 D HA -0.034 4.605 4.640 -0.002 0.000 0.205 538 D C 1.888 178.206 176.300 0.031 0.000 0.965 538 D CA 0.968 54.995 54.000 0.043 0.000 0.852 538 D CB -0.021 40.802 40.800 0.039 0.000 0.947 538 D HN 0.678 nan 8.370 nan 0.000 0.494 539 E N 0.054 120.269 120.200 0.025 0.000 2.107 539 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 539 E C 1.631 178.303 176.600 0.120 0.000 0.982 539 E CA 0.312 56.740 56.400 0.046 0.000 0.809 539 E CB -0.223 29.489 29.700 0.020 0.000 0.756 539 E HN 0.162 nan 8.360 nan 0.000 0.459 540 F N 1.532 121.440 119.950 -0.069 0.000 2.163 540 F HA -0.036 4.490 4.527 -0.001 0.000 0.297 540 F C 1.499 177.259 175.800 -0.066 0.000 1.094 540 F CA 1.245 59.193 58.000 -0.088 0.000 1.290 540 F CB -0.581 38.338 39.000 -0.135 0.000 1.017 540 F HN -0.021 nan 8.300 nan 0.000 0.483 541 N N 0.318 118.953 118.700 -0.109 0.000 2.104 541 N HA -0.217 4.522 4.740 -0.002 0.000 0.190 541 N C 2.147 177.598 175.510 -0.099 0.000 1.024 541 N CA 1.140 54.087 53.050 -0.171 0.000 0.853 541 N CB -0.248 38.204 38.487 -0.058 0.000 1.008 541 N HN 0.299 nan 8.380 nan 0.000 0.424 542 L N 1.246 122.453 121.223 -0.027 0.000 2.046 542 L HA -0.242 4.097 4.340 -0.002 0.000 0.208 542 L C 2.060 178.937 176.870 0.012 0.000 1.077 542 L CA 1.530 56.371 54.840 0.001 0.000 0.747 542 L CB -0.222 41.850 42.059 0.021 0.000 0.896 542 L HN 0.333 nan 8.230 nan 0.000 0.432 543 Q N -0.408 119.410 119.800 0.030 0.000 2.170 543 Q HA -0.218 4.121 4.340 -0.002 0.000 0.203 543 Q C 1.704 177.732 176.000 0.047 0.000 0.976 543 Q CA 1.418 57.271 55.803 0.083 0.000 0.858 543 Q CB 0.097 28.961 28.738 0.210 0.000 0.907 543 Q HN 0.458 nan 8.270 nan 0.000 0.433 544 K N 0.302 120.646 120.400 -0.093 0.000 2.444 544 K HA 0.021 4.340 4.320 -0.002 0.000 0.193 544 K C -0.180 176.418 176.600 -0.004 0.000 1.024 544 K CA 0.055 56.307 56.287 -0.057 0.000 1.077 544 K CB 0.389 32.738 32.500 -0.253 0.000 0.833 544 K HN 0.162 nan 8.250 nan 0.000 0.517 545 Q N 0.652 120.450 119.800 -0.003 0.000 2.453 545 Q HA -0.199 4.140 4.340 -0.002 0.000 0.294 545 Q C -0.600 175.402 176.000 0.004 0.000 1.295 545 Q CA 0.738 56.547 55.803 0.010 0.000 0.853 545 Q CB -1.052 27.703 28.738 0.028 0.000 1.193 545 Q HN 0.002 nan 8.270 nan 0.000 0.461 546 K N 1.151 121.540 120.400 -0.018 0.000 2.687 546 K HA 0.188 4.507 4.320 -0.002 0.000 0.197 546 K C -1.048 175.546 176.600 -0.009 0.000 1.049 546 K CA -0.511 55.769 56.287 -0.011 0.000 1.030 546 K CB 0.764 33.248 32.500 -0.027 0.000 1.261 546 K HN -0.081 nan 8.250 nan 0.000 0.565 547 K N 2.183 122.587 120.400 0.007 0.000 2.379 547 K HA 0.347 4.666 4.320 -0.002 0.000 0.284 547 K C -0.728 175.890 176.600 0.030 0.000 1.044 547 K CA -0.053 56.241 56.287 0.012 0.000 0.974 547 K CB 0.911 33.417 32.500 0.010 0.000 0.962 547 K HN 0.670 nan 8.250 nan 0.000 0.474 548 A N 4.465 127.305 122.820 0.034 0.000 2.327 548 A HA 0.130 4.449 4.320 -0.002 0.000 0.283 548 A C 0.649 178.255 177.584 0.036 0.000 1.127 548 A CA -0.449 51.628 52.037 0.066 0.000 0.810 548 A CB 0.283 19.336 19.000 0.088 0.000 1.066 548 A HN 0.860 nan 8.150 nan 0.000 0.492 549 Y N 2.066 122.350 120.300 -0.027 0.000 2.114 549 Y HA -0.128 4.422 4.550 -0.001 0.000 0.284 549 Y C 0.968 176.797 175.900 -0.117 0.000 1.143 549 Y CA 2.095 60.124 58.100 -0.119 0.000 1.135 549 Y CB -0.408 37.909 38.460 -0.239 0.000 0.980 549 Y HN 0.767 nan 8.280 nan 0.000 0.499 550 H N -0.156 118.966 119.070 0.087 0.000 2.525 550 H HA 0.304 4.859 4.556 -0.002 0.000 0.339 550 H C 0.515 175.864 175.328 0.034 0.000 1.109 550 H CA -0.268 55.819 56.048 0.065 0.000 1.352 550 H CB 0.884 30.755 29.762 0.182 0.000 1.461 550 H HN 0.185 nan 8.280 nan 0.000 0.533 551 S N 1.928 117.716 115.700 0.146 0.000 2.587 551 S HA -0.124 4.345 4.470 -0.002 0.000 0.260 551 S C 1.243 175.887 174.600 0.072 0.000 1.353 551 S CA -0.461 57.769 58.200 0.051 0.000 0.995 551 S CB 0.452 63.606 63.200 -0.077 0.000 0.912 551 S HN 0.764 nan 8.310 nan 0.000 0.568 552 Y N 1.087 121.373 120.300 -0.023 0.000 2.128 552 Y HA -0.129 4.420 4.550 -0.001 0.000 0.284 552 Y C 2.385 178.261 175.900 -0.040 0.000 1.154 552 Y CA 2.273 60.366 58.100 -0.011 0.000 1.149 552 Y CB -0.394 38.059 38.460 -0.012 0.000 0.976 552 Y HN 0.726 nan 8.280 nan 0.000 0.505 553 E N -0.244 119.885 120.200 -0.119 0.000 2.118 553 E HA -0.229 4.120 4.350 -0.002 0.000 0.195 553 E C 2.025 178.501 176.600 -0.206 0.000 0.992 553 E CA 1.938 58.204 56.400 -0.224 0.000 0.804 553 E CB -0.477 29.107 29.700 -0.193 0.000 0.741 553 E HN 0.767 nan 8.360 nan 0.000 0.458 554 H N -0.689 118.329 119.070 -0.087 0.000 2.448 554 H HA 0.144 4.700 4.556 -0.001 0.000 0.292 554 H C 2.254 177.489 175.328 -0.155 0.000 1.035 554 H CA 0.375 56.361 56.048 -0.104 0.000 1.349 554 H CB 0.320 30.049 29.762 -0.055 0.000 1.425 554 H HN -0.034 nan 8.280 nan 0.000 0.539 555 R N 0.857 121.337 120.500 -0.033 0.000 2.092 555 R HA -0.106 4.233 4.340 -0.002 0.000 0.231 555 R C 2.246 178.438 176.300 -0.181 0.000 1.119 555 R CA 1.158 57.215 56.100 -0.072 0.000 0.970 555 R CB 0.007 30.304 30.300 -0.006 0.000 0.864 555 R HN 0.234 nan 8.270 nan 0.000 0.440 556 K N 1.340 121.546 120.400 -0.323 0.000 2.025 556 K HA -0.130 4.189 4.320 -0.002 0.000 0.207 556 K C 2.133 178.602 176.600 -0.218 0.000 1.049 556 K CA 1.094 57.168 56.287 -0.354 0.000 0.933 556 K CB -0.187 31.980 32.500 -0.555 0.000 0.714 556 K HN 0.133 nan 8.250 nan 0.000 0.438 557 L N 1.167 122.294 121.223 -0.159 0.000 2.013 557 L HA -0.216 4.124 4.340 -0.002 0.000 0.212 557 L C 2.240 179.046 176.870 -0.107 0.000 1.073 557 L CA 1.585 56.367 54.840 -0.096 0.000 0.753 557 L CB -0.215 41.832 42.059 -0.020 0.000 0.890 557 L HN 0.304 nan 8.230 nan 0.000 0.432 558 I N -0.526 119.974 120.570 -0.115 0.000 2.315 558 I HA -0.311 3.858 4.170 -0.002 0.000 0.248 558 I C 2.432 178.468 176.117 -0.135 0.000 1.117 558 I CA 1.020 62.249 61.300 -0.118 0.000 1.404 558 I CB -0.185 37.742 38.000 -0.122 0.000 1.071 558 I HN 0.305 nan 8.210 nan 0.000 0.419 559 L N 0.429 121.549 121.223 -0.173 0.000 2.131 559 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 559 L C 2.286 179.034 176.870 -0.203 0.000 1.092 559 L CA 1.407 56.112 54.840 -0.226 0.000 0.759 559 L CB -0.436 41.432 42.059 -0.317 0.000 0.903 559 L HN 0.285 nan 8.230 nan 0.000 0.435 560 E N -0.874 119.221 120.200 -0.175 0.000 2.409 560 E HA -0.171 4.179 4.350 -0.002 0.000 0.198 560 E C 1.799 178.318 176.600 -0.136 0.000 1.024 560 E CA 1.436 57.744 56.400 -0.154 0.000 0.861 560 E CB 0.015 29.637 29.700 -0.130 0.000 0.788 560 E HN 0.554 nan 8.360 nan 0.000 0.521 561 T N -1.408 113.069 114.554 -0.129 0.000 3.060 561 T HA 0.097 4.446 4.350 -0.002 0.000 0.249 561 T C 0.820 175.439 174.700 -0.135 0.000 1.079 561 T CA -0.339 61.691 62.100 -0.117 0.000 1.013 561 T CB 0.098 68.909 68.868 -0.096 0.000 0.975 561 T HN -0.145 nan 8.240 nan 0.000 0.518 562 I N 2.782 123.262 120.570 -0.151 0.000 2.556 562 I HA 0.288 4.457 4.170 -0.002 0.000 0.284 562 I C 1.647 177.624 176.117 -0.235 0.000 1.114 562 I CA -0.219 60.975 61.300 -0.176 0.000 1.418 562 I CB 0.703 38.625 38.000 -0.130 0.000 1.394 562 I HN 0.228 nan 8.210 nan 0.000 0.552 563 R N 4.083 124.369 120.500 -0.357 0.000 2.117 563 R HA -0.219 4.120 4.340 -0.002 0.000 0.243 563 R C 1.404 177.513 176.300 -0.320 0.000 1.143 563 R CA 1.865 57.735 56.100 -0.384 0.000 0.968 563 R CB -0.253 29.738 30.300 -0.514 0.000 0.863 563 R HN 0.573 nan 8.270 nan 0.000 0.444 564 Y N -0.094 120.142 120.300 -0.107 0.000 2.439 564 Y HA -0.007 4.542 4.550 -0.002 0.000 0.292 564 Y C 0.908 176.699 175.900 -0.180 0.000 1.130 564 Y CA -0.053 57.974 58.100 -0.123 0.000 1.254 564 Y CB -0.143 38.255 38.460 -0.104 0.000 1.000 564 Y HN -0.214 nan 8.280 nan 0.000 0.554 565 V N 2.066 121.929 119.914 -0.086 0.000 2.432 565 V HA 0.039 4.158 4.120 -0.002 0.000 0.271 565 V C 0.513 176.454 176.094 -0.256 0.000 1.046 565 V CA -0.452 61.734 62.300 -0.189 0.000 0.945 565 V CB 1.356 33.047 31.823 -0.220 0.000 0.992 565 V HN 0.272 nan 8.190 nan 0.000 0.471 566 D N 2.965 123.133 120.400 -0.386 0.000 2.324 566 D HA 0.104 4.743 4.640 -0.002 0.000 0.212 566 D C 0.655 176.703 176.300 -0.420 0.000 0.984 566 D CA 0.682 54.351 54.000 -0.552 0.000 0.885 566 D CB 1.238 41.294 40.800 -1.241 0.000 0.996 566 D HN 0.717 nan 8.370 nan 0.000 0.505 567 E N 0.123 120.119 120.200 -0.341 0.000 2.372 567 E HA 0.365 4.714 4.350 -0.002 0.000 0.279 567 E C -1.900 174.591 176.600 -0.181 0.000 0.946 567 E CA -0.497 55.801 56.400 -0.170 0.000 0.769 567 E CB 2.602 32.292 29.700 -0.016 0.000 1.230 567 E HN -0.309 nan 8.360 nan 0.000 0.442 568 V N 5.008 124.837 119.914 -0.143 0.000 2.531 568 V HA 0.519 4.638 4.120 -0.002 0.000 0.301 568 V C -0.035 176.009 176.094 -0.085 0.000 1.034 568 V CA -0.572 61.634 62.300 -0.156 0.000 0.865 568 V CB 1.227 32.944 31.823 -0.177 0.000 0.995 568 V HN 0.593 nan 8.190 nan 0.000 0.424 569 I N 2.956 123.472 120.570 -0.091 0.000 2.957 569 I HA 0.802 4.971 4.170 -0.002 0.000 0.310 569 I C -2.728 173.432 176.117 0.072 0.000 1.063 569 I CA -2.759 58.532 61.300 -0.015 0.000 1.033 569 I CB 2.811 40.751 38.000 -0.101 0.000 1.230 569 I HN 0.365 nan 8.210 nan 0.000 0.447 570 P HA 0.172 nan 4.420 nan 0.000 0.284 570 P C -1.288 176.030 177.300 0.029 0.000 1.253 570 P CA -0.019 63.131 63.100 0.083 0.000 0.800 570 P CB 1.268 32.900 31.700 -0.114 0.000 0.961 571 E N 2.827 123.068 120.200 0.069 0.000 2.092 571 E HA 0.140 4.489 4.350 -0.002 0.000 0.271 571 E C 0.210 176.753 176.600 -0.095 0.000 0.919 571 E CA -0.487 55.951 56.400 0.065 0.000 0.760 571 E CB 0.626 30.468 29.700 0.238 0.000 1.106 571 E HN 0.289 nan 8.360 nan 0.000 0.408 572 K N 2.929 123.145 120.400 -0.308 0.000 2.348 572 K HA 0.108 4.427 4.320 -0.002 0.000 0.194 572 K C -0.077 175.889 176.600 -1.056 0.000 1.052 572 K CA 0.203 56.211 56.287 -0.464 0.000 1.004 572 K CB 0.194 32.539 32.500 -0.259 0.000 0.873 572 K HN 0.492 nan 8.250 nan 0.000 0.523 573 N N -2.226 115.732 118.700 -1.236 0.000 3.020 573 N HA 0.095 4.834 4.740 -0.002 0.000 0.248 573 N C -0.539 174.539 175.510 -0.719 0.000 1.480 573 N CA -0.926 51.384 53.050 -1.233 0.000 0.874 573 N CB -0.192 38.043 38.487 -0.420 0.000 1.433 573 N HN -0.121 nan 8.380 nan 0.000 0.530 574 W N -0.264 120.931 121.300 -0.174 0.000 2.418 574 W HA 0.137 4.796 4.660 -0.002 0.000 0.292 574 W C 1.564 178.093 176.519 0.018 0.000 1.213 574 W CA 0.403 57.794 57.345 0.076 0.000 1.283 574 W CB 0.118 29.695 29.460 0.194 0.000 1.119 574 W HN 0.534 nan 8.180 nan 0.000 0.542 575 E N 0.626 120.950 120.200 0.207 0.000 2.347 575 E HA -0.177 4.172 4.350 -0.002 0.000 0.196 575 E C 2.021 178.668 176.600 0.078 0.000 1.008 575 E CA 1.098 57.575 56.400 0.129 0.000 0.852 575 E CB -0.437 29.316 29.700 0.087 0.000 0.783 575 E HN 0.626 nan 8.360 nan 0.000 0.505 576 Q N 0.783 120.599 119.800 0.027 0.000 2.437 576 Q HA -0.089 4.250 4.340 -0.002 0.000 0.210 576 Q C 1.539 177.586 176.000 0.078 0.000 0.972 576 Q CA 0.831 56.657 55.803 0.037 0.000 0.903 576 Q CB -0.173 28.572 28.738 0.011 0.000 0.967 576 Q HN 0.082 nan 8.270 nan 0.000 0.486 577 K N 1.386 121.812 120.400 0.043 0.000 2.044 577 K HA -0.224 4.096 4.320 -0.002 0.000 0.210 577 K C 2.069 178.708 176.600 0.066 0.000 1.049 577 K CA 1.943 58.243 56.287 0.021 0.000 0.927 577 K CB -0.154 32.246 32.500 -0.166 0.000 0.713 577 K HN 0.237 nan 8.250 nan 0.000 0.443 578 K N 1.039 121.493 120.400 0.089 0.000 2.057 578 K HA -0.238 4.081 4.320 -0.002 0.000 0.207 578 K C 2.296 178.940 176.600 0.074 0.000 1.049 578 K CA 1.521 57.857 56.287 0.082 0.000 0.931 578 K CB 0.037 32.623 32.500 0.145 0.000 0.714 578 K HN -0.053 nan 8.250 nan 0.000 0.440 579 Q N 0.930 120.777 119.800 0.079 0.000 2.172 579 Q HA -0.119 4.221 4.340 -0.002 0.000 0.200 579 Q C 1.200 177.257 176.000 0.095 0.000 0.964 579 Q CA 1.735 57.578 55.803 0.066 0.000 0.855 579 Q CB -0.009 28.760 28.738 0.052 0.000 0.918 579 Q HN 0.343 nan 8.270 nan 0.000 0.444 580 D N -0.552 119.942 120.400 0.157 0.000 2.117 580 D HA -0.127 4.512 4.640 -0.002 0.000 0.197 580 D C 1.556 178.011 176.300 0.257 0.000 0.987 580 D CA 0.821 54.984 54.000 0.273 0.000 0.829 580 D CB -0.065 40.922 40.800 0.312 0.000 0.961 580 D HN 0.240 nan 8.370 nan 0.000 0.460 581 I N 0.781 121.454 120.570 0.172 0.000 2.264 581 I HA -0.207 3.962 4.170 -0.002 0.000 0.248 581 I C 2.312 178.479 176.117 0.083 0.000 1.111 581 I CA 0.804 62.178 61.300 0.124 0.000 1.382 581 I CB -0.256 37.779 38.000 0.058 0.000 1.060 581 I HN 0.041 nan 8.210 nan 0.000 0.418 582 I N -0.255 120.350 120.570 0.057 0.000 2.235 582 I HA -0.226 3.943 4.170 -0.002 0.000 0.241 582 I C 2.021 178.128 176.117 -0.017 0.000 1.085 582 I CA 1.086 62.398 61.300 0.019 0.000 1.378 582 I CB -0.494 37.513 38.000 0.012 0.000 1.076 582 I HN 0.134 nan 8.210 nan 0.000 0.415 583 D N 0.246 120.621 120.400 -0.043 0.000 2.133 583 D HA -0.198 4.441 4.640 -0.002 0.000 0.195 583 D C 1.897 177.994 176.300 -0.338 0.000 0.997 583 D CA 1.477 55.360 54.000 -0.196 0.000 0.840 583 D CB -0.326 40.317 40.800 -0.261 0.000 0.947 583 D HN 0.434 nan 8.370 nan 0.000 0.452 584 H N 0.037 119.107 119.070 0.000 0.000 2.551 584 H HA 0.135 4.690 4.556 -0.001 0.000 0.271 584 H C 0.056 175.365 175.328 -0.031 0.000 0.984 584 H CA -0.019 56.020 56.048 -0.015 0.000 1.164 584 H CB 0.169 29.933 29.762 0.003 0.000 1.437 584 H HN 0.052 nan 8.280 nan 0.000 0.550 585 N N 1.249 119.973 118.700 0.040 0.000 2.696 585 N HA -0.166 4.574 4.740 -0.002 0.000 0.256 585 N C -0.392 175.139 175.510 0.035 0.000 1.031 585 N CA 0.376 53.435 53.050 0.016 0.000 0.730 585 N CB -1.154 37.320 38.487 -0.022 0.000 0.894 585 N HN 0.297 nan 8.380 nan 0.000 0.544 586 I N 0.879 121.490 120.570 0.069 0.000 2.496 586 I HA 0.036 4.205 4.170 -0.002 0.000 0.285 586 I C 1.602 177.749 176.117 0.051 0.000 1.080 586 I CA 0.188 61.532 61.300 0.073 0.000 1.404 586 I CB 0.712 38.779 38.000 0.112 0.000 1.403 586 I HN 0.145 nan 8.210 nan 0.000 0.539 587 D N 4.443 124.869 120.400 0.043 0.000 2.380 587 D HA 0.094 4.733 4.640 -0.002 0.000 0.212 587 D C 0.082 176.406 176.300 0.040 0.000 1.021 587 D CA 0.906 54.926 54.000 0.032 0.000 0.884 587 D CB 1.234 42.047 40.800 0.022 0.000 1.001 587 D HN 0.213 nan 8.370 nan 0.000 0.506 588 V N 1.404 121.349 119.914 0.051 0.000 2.638 588 V HA 0.328 4.447 4.120 -0.002 0.000 0.306 588 V C -1.110 175.039 176.094 0.092 0.000 1.052 588 V CA -1.003 61.329 62.300 0.054 0.000 0.885 588 V CB 2.479 34.314 31.823 0.020 0.000 0.999 588 V HN -0.057 nan 8.190 nan 0.000 0.424 589 F N 5.362 125.267 119.950 -0.074 0.000 2.426 589 F HA 0.804 5.330 4.527 -0.001 0.000 0.348 589 F C -0.638 175.087 175.800 -0.124 0.000 1.124 589 F CA -0.468 57.478 58.000 -0.090 0.000 1.008 589 F CB 1.492 40.421 39.000 -0.119 0.000 1.139 589 F HN 0.288 nan 8.300 nan 0.000 0.452 590 V N 7.358 126.965 119.914 -0.511 0.000 2.495 590 V HA 0.599 4.718 4.120 -0.002 0.000 0.298 590 V C -0.271 175.539 176.094 -0.473 0.000 1.031 590 V CA -0.691 61.388 62.300 -0.369 0.000 0.871 590 V CB 1.595 33.307 31.823 -0.185 0.000 0.988 590 V HN 0.762 nan 8.190 nan 0.000 0.432 591 M N 2.174 121.647 119.600 -0.212 0.000 2.618 591 M HA 0.560 5.039 4.480 -0.002 0.000 0.281 591 M C 0.302 176.788 176.300 0.310 0.000 1.267 591 M CA -0.405 54.907 55.300 0.019 0.000 0.845 591 M CB 2.061 34.781 32.600 0.200 0.000 1.732 591 M HN 0.780 nan 8.290 nan 0.000 0.461 592 G N 0.583 109.646 108.800 0.437 0.000 2.527 592 G HA2 0.259 4.218 3.960 -0.002 0.000 0.248 592 G HA3 0.259 4.218 3.960 -0.002 0.000 0.248 592 G C 0.435 175.652 174.900 0.528 0.000 1.231 592 G CA -0.255 45.102 45.100 0.429 0.000 0.838 592 G HN 0.836 nan 8.290 nan 0.000 0.570 593 D N 0.303 120.903 120.400 0.333 0.000 2.392 593 D HA -0.131 4.508 4.640 -0.002 0.000 0.228 593 D C 1.192 177.537 176.300 0.076 0.000 1.003 593 D CA 0.890 55.026 54.000 0.227 0.000 0.917 593 D CB -0.016 40.874 40.800 0.150 0.000 0.890 593 D HN 0.479 nan 8.370 nan 0.000 0.532 594 D N -0.725 119.713 120.400 0.064 0.000 2.363 594 D HA -0.141 4.498 4.640 -0.002 0.000 0.226 594 D C 0.651 176.760 176.300 -0.318 0.000 1.020 594 D CA 0.052 53.950 54.000 -0.170 0.000 0.892 594 D CB -0.777 39.867 40.800 -0.261 0.000 0.900 594 D HN 0.433 nan 8.370 nan 0.000 0.531 595 W N 1.019 122.345 121.300 0.043 0.000 3.008 595 W HA 0.180 4.839 4.660 -0.002 0.000 0.355 595 W C 0.290 176.634 176.519 -0.293 0.000 1.095 595 W CA -0.763 56.604 57.345 0.037 0.000 1.738 595 W CB 0.148 29.864 29.460 0.427 0.000 1.091 595 W HN -0.221 nan 8.180 nan 0.000 0.574 596 E N 1.216 121.182 120.200 -0.391 0.000 3.072 596 E HA 0.153 4.502 4.350 -0.002 0.000 0.241 596 E C 1.382 177.657 176.600 -0.543 0.000 0.962 596 E CA 1.782 57.641 56.400 -0.902 0.000 0.955 596 E CB -0.247 29.197 29.700 -0.427 0.000 0.899 596 E HN 0.383 nan 8.360 nan 0.000 0.547 597 G N 4.435 112.911 108.800 -0.540 0.000 2.241 597 G HA2 -0.419 3.540 3.960 -0.002 0.000 0.244 597 G HA3 -0.419 3.540 3.960 -0.002 0.000 0.244 597 G C 1.063 175.946 174.900 -0.029 0.000 0.998 597 G CA 0.510 45.543 45.100 -0.112 0.000 0.621 597 G HN 0.609 nan 8.290 nan 0.000 0.519 598 K N -0.243 120.078 120.400 -0.130 0.000 2.097 598 K HA 0.189 4.508 4.320 -0.002 0.000 0.205 598 K C 1.228 177.669 176.600 -0.265 0.000 1.050 598 K CA 1.584 57.695 56.287 -0.293 0.000 0.938 598 K CB -0.187 31.969 32.500 -0.573 0.000 0.718 598 K HN 0.378 nan 8.250 nan 0.000 0.442 599 F N 0.678 120.829 119.950 0.335 0.000 2.684 599 F HA 0.194 4.720 4.527 -0.002 0.000 0.298 599 F C 0.432 176.112 175.800 -0.199 0.000 1.120 599 F CA -0.499 57.490 58.000 -0.018 0.000 1.332 599 F CB 0.421 39.314 39.000 -0.177 0.000 0.986 599 F HN -0.065 nan 8.300 nan 0.000 0.524 600 D N 0.253 120.758 120.400 0.175 0.000 2.351 600 D HA -0.172 4.467 4.640 -0.002 0.000 0.216 600 D C 2.030 178.356 176.300 0.044 0.000 0.968 600 D CA 1.004 55.076 54.000 0.120 0.000 0.899 600 D CB -0.412 40.487 40.800 0.165 0.000 0.907 600 D HN 0.434 nan 8.370 nan 0.000 0.514 601 F N -0.856 119.124 119.950 0.050 0.000 2.604 601 F HA 0.124 4.650 4.527 -0.002 0.000 0.298 601 F C 1.378 177.173 175.800 -0.009 0.000 1.131 601 F CA 0.377 58.389 58.000 0.019 0.000 1.457 601 F CB -0.658 38.352 39.000 0.017 0.000 1.095 601 F HN -0.096 nan 8.300 nan 0.000 0.574 602 L N 0.332 121.160 121.223 -0.660 0.000 2.591 602 L HA 0.112 4.452 4.340 -0.002 0.000 0.228 602 L C 1.959 178.686 176.870 -0.238 0.000 1.133 602 L CA 0.299 54.827 54.840 -0.519 0.000 0.880 602 L CB -0.481 41.095 42.059 -0.805 0.000 1.033 602 L HN 0.090 nan 8.230 nan 0.000 0.450 603 K N 0.504 120.819 120.400 -0.142 0.000 2.442 603 K HA -0.148 4.171 4.320 -0.002 0.000 0.198 603 K C 1.292 177.876 176.600 -0.026 0.000 1.042 603 K CA 1.185 57.437 56.287 -0.059 0.000 0.958 603 K CB -0.070 32.424 32.500 -0.010 0.000 0.766 603 K HN 0.433 nan 8.250 nan 0.000 0.474 604 D N -0.035 120.354 120.400 -0.018 0.000 2.355 604 D HA -0.119 4.521 4.640 -0.002 0.000 0.218 604 D C 1.166 177.462 176.300 -0.007 0.000 1.004 604 D CA 0.659 54.660 54.000 0.002 0.000 0.880 604 D CB 0.256 41.069 40.800 0.021 0.000 0.911 604 D HN 0.246 nan 8.370 nan 0.000 0.528 605 Q N -0.513 119.270 119.800 -0.028 0.000 2.353 605 Q HA 0.232 4.571 4.340 -0.002 0.000 0.240 605 Q C 0.620 176.608 176.000 -0.021 0.000 0.868 605 Q CA 0.395 56.184 55.803 -0.023 0.000 0.944 605 Q CB 1.354 30.073 28.738 -0.032 0.000 1.104 605 Q HN 0.527 nan 8.270 nan 0.000 0.531 606 C N -1.909 117.372 119.300 -0.032 0.000 3.259 606 C HA 0.486 4.945 4.460 -0.002 0.000 0.344 606 C C -1.226 173.758 174.990 -0.010 0.000 1.401 606 C CA -1.323 57.690 59.018 -0.009 0.000 1.219 606 C CB 1.024 28.769 27.740 0.009 0.000 1.521 606 C HN 0.163 nan 8.230 nan 0.000 0.455 607 E N 0.553 120.760 120.200 0.011 0.000 2.313 607 E HA 0.526 4.875 4.350 -0.002 0.000 0.276 607 E C -0.817 175.796 176.600 0.022 0.000 1.031 607 E CA -0.305 56.102 56.400 0.012 0.000 0.857 607 E CB 1.503 31.213 29.700 0.016 0.000 1.040 607 E HN 0.484 nan 8.360 nan 0.000 0.408 608 V N 4.206 124.119 119.914 -0.001 0.000 2.384 608 V HA 0.281 4.400 4.120 -0.002 0.000 0.287 608 V C -0.395 175.625 176.094 -0.124 0.000 1.020 608 V CA -0.660 61.627 62.300 -0.021 0.000 0.850 608 V CB 1.551 33.335 31.823 -0.065 0.000 0.987 608 V HN 0.381 nan 8.190 nan 0.000 0.436 609 V N 5.503 125.305 119.914 -0.187 0.000 2.588 609 V HA 0.484 4.604 4.120 -0.002 0.000 0.304 609 V C -1.284 174.639 176.094 -0.286 0.000 1.042 609 V CA -0.851 61.344 62.300 -0.174 0.000 0.877 609 V CB 1.874 33.665 31.823 -0.054 0.000 0.996 609 V HN 0.730 nan 8.190 nan 0.000 0.425 610 Y N 4.701 125.088 120.300 0.145 0.000 2.342 610 Y HA 0.631 5.180 4.550 -0.002 0.000 0.338 610 Y C 0.053 176.022 175.900 0.115 0.000 0.965 610 Y CA -0.660 57.537 58.100 0.160 0.000 1.159 610 Y CB 1.294 39.865 38.460 0.185 0.000 1.157 610 Y HN 0.434 nan 8.280 nan 0.000 0.486 611 L N 6.645 128.002 121.223 0.224 0.000 2.307 611 L HA 0.494 4.834 4.340 -0.002 0.000 0.282 611 L C -2.195 174.767 176.870 0.155 0.000 1.051 611 L CA -2.263 52.667 54.840 0.149 0.000 0.804 611 L CB 1.506 43.620 42.059 0.091 0.000 1.197 611 L HN 0.382 nan 8.230 nan 0.000 0.431 612 P HA 0.112 nan 4.420 nan 0.000 0.271 612 P C -0.698 176.653 177.300 0.085 0.000 1.216 612 P CA -0.217 62.941 63.100 0.097 0.000 0.771 612 P CB 0.659 32.404 31.700 0.075 0.000 0.864 613 R N 1.000 121.546 120.500 0.076 0.000 2.774 613 R HA 0.233 4.572 4.340 -0.002 0.000 0.269 613 R C 0.530 176.848 176.300 0.030 0.000 1.068 613 R CA 0.054 56.186 56.100 0.054 0.000 1.180 613 R CB -0.005 30.317 30.300 0.036 0.000 1.077 613 R HN 0.416 nan 8.270 nan 0.000 0.513 614 T N 2.759 117.312 114.554 -0.001 0.000 2.761 614 T HA 0.056 4.405 4.350 -0.002 0.000 0.296 614 T C -0.055 174.606 174.700 -0.064 0.000 0.934 614 T CA -0.381 61.711 62.100 -0.014 0.000 1.091 614 T CB 0.569 69.400 68.868 -0.063 0.000 0.896 614 T HN 0.294 nan 8.240 nan 0.000 0.515 615 E N 1.565 121.772 120.200 0.012 0.000 2.398 615 E HA 0.283 4.632 4.350 -0.002 0.000 0.263 615 E C 1.309 177.923 176.600 0.024 0.000 1.046 615 E CA 0.469 56.875 56.400 0.011 0.000 0.908 615 E CB 0.870 30.599 29.700 0.048 0.000 0.963 615 E HN 1.001 nan 8.360 nan 0.000 0.431 616 G N 1.643 110.440 108.800 -0.004 0.000 2.148 616 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.254 616 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.254 616 G C -0.016 174.849 174.900 -0.057 0.000 0.981 616 G CA 0.534 45.653 45.100 0.031 0.000 0.670 616 G HN 0.397 nan 8.290 nan 0.000 0.528 617 I N 0.449 120.845 120.570 -0.289 0.000 2.743 617 I HA 0.682 4.851 4.170 -0.002 0.000 0.292 617 I C -0.397 175.343 176.117 -0.628 0.000 1.343 617 I CA -0.087 60.883 61.300 -0.550 0.000 1.038 617 I CB 2.093 39.394 38.000 -1.165 0.000 1.311 617 I HN 0.951 nan 8.210 nan 0.000 0.426 618 S N 2.711 118.022 115.700 -0.647 0.000 2.587 618 S HA 0.401 4.870 4.470 -0.002 0.000 0.269 618 S C 0.187 174.556 174.600 -0.385 0.000 1.154 618 S CA -0.101 57.801 58.200 -0.497 0.000 0.824 618 S CB 1.262 64.337 63.200 -0.208 0.000 1.118 618 S HN 0.556 nan 8.310 nan 0.000 0.462 619 T N 1.647 116.136 114.554 -0.108 0.000 2.821 619 T HA -0.076 4.273 4.350 -0.002 0.000 0.267 619 T C 2.189 176.883 174.700 -0.009 0.000 1.046 619 T CA 2.293 64.408 62.100 0.025 0.000 1.139 619 T CB -0.855 68.119 68.868 0.177 0.000 0.871 619 T HN 0.974 nan 8.240 nan 0.000 0.454 620 T N 0.634 115.175 114.554 -0.022 0.000 2.857 620 T HA -0.024 4.326 4.350 -0.002 0.000 0.266 620 T C 1.906 176.583 174.700 -0.038 0.000 1.048 620 T CA 1.134 63.223 62.100 -0.018 0.000 1.139 620 T CB -0.237 68.623 68.868 -0.012 0.000 0.874 620 T HN 0.356 nan 8.240 nan 0.000 0.455 621 K N 0.906 121.265 120.400 -0.069 0.000 2.097 621 K HA -0.039 4.280 4.320 -0.002 0.000 0.206 621 K C 2.313 178.878 176.600 -0.058 0.000 1.049 621 K CA 1.396 57.643 56.287 -0.067 0.000 0.933 621 K CB -0.420 32.023 32.500 -0.094 0.000 0.717 621 K HN 0.472 nan 8.250 nan 0.000 0.442 622 I N 1.113 121.640 120.570 -0.073 0.000 2.179 622 I HA -0.303 3.866 4.170 -0.002 0.000 0.242 622 I C 2.278 178.375 176.117 -0.034 0.000 1.088 622 I CA 1.502 62.773 61.300 -0.047 0.000 1.357 622 I CB -0.192 37.785 38.000 -0.038 0.000 1.051 622 I HN 0.171 nan 8.210 nan 0.000 0.409 623 K N 0.511 120.894 120.400 -0.029 0.000 2.097 623 K HA -0.181 4.138 4.320 -0.002 0.000 0.206 623 K C 2.007 178.595 176.600 -0.020 0.000 1.049 623 K CA 1.340 57.612 56.287 -0.024 0.000 0.933 623 K CB -0.079 32.419 32.500 -0.005 0.000 0.717 623 K HN 0.359 nan 8.250 nan 0.000 0.442 624 E N 0.652 120.840 120.200 -0.020 0.000 2.107 624 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 624 E C 1.113 177.704 176.600 -0.016 0.000 0.982 624 E CA 0.780 57.170 56.400 -0.016 0.000 0.809 624 E CB 0.166 29.855 29.700 -0.018 0.000 0.756 624 E HN 0.325 nan 8.360 nan 0.000 0.459 625 E N 0.173 120.361 120.200 -0.019 0.000 2.463 625 E HA 0.095 4.444 4.350 -0.002 0.000 0.191 625 E C 0.360 176.950 176.600 -0.016 0.000 1.083 625 E CA 0.152 56.544 56.400 -0.015 0.000 0.872 625 E CB 0.392 30.084 29.700 -0.012 0.000 0.966 625 E HN 0.219 nan 8.360 nan 0.000 0.491 626 I N 0.000 120.557 120.570 -0.021 0.000 2.984 626 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 626 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 626 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 626 I HN 0.000 nan 8.210 nan 0.000 0.494