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 2erh_1_B DATA FIRST_RESID 447 DATA SEQUENCE RNKPGKATGK GKPVNNKWLN NAGKDLGSPV PDRIANKLRD KEFKSFDDFR DATA SEQUENCE KKFWEEVSKD PELSKQFSRT QNDRMKVGRA PQTRTQDVSG KRQSFELHHE DATA SEQUENCE KPISQNGGVY DMDNISVVTP KRHIDIH 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 447 R HA 0.000 nan 4.340 nan 0.000 0.208 447 R C 0.000 176.306 176.300 0.010 0.000 0.893 447 R CA 0.000 56.040 56.100 -0.101 0.000 0.921 447 R CB 0.000 30.239 30.300 -0.102 0.000 0.687 448 N N 2.289 121.020 118.700 0.052 0.000 2.268 448 N HA 0.068 4.808 4.740 0.001 0.000 0.204 448 N C -0.781 174.810 175.510 0.135 0.000 1.124 448 N CA 0.180 53.295 53.050 0.108 0.000 0.838 448 N CB 0.500 39.035 38.487 0.079 0.000 0.994 448 N HN 0.322 nan 8.380 nan 0.000 0.489 449 K N 0.947 121.433 120.400 0.142 0.000 2.098 449 K HA 0.495 4.816 4.320 0.001 0.000 0.258 449 K C -2.589 174.157 176.600 0.243 0.000 0.973 449 K CA -1.602 54.776 56.287 0.151 0.000 0.898 449 K CB 1.072 33.636 32.500 0.106 0.000 1.057 449 K HN -0.214 nan 8.250 nan 0.000 0.447 450 P HA 0.142 nan 4.420 nan 0.000 0.272 450 P C -0.168 177.201 177.300 0.115 0.000 1.248 450 P CA 0.009 63.193 63.100 0.140 0.000 0.799 450 P CB 0.521 32.259 31.700 0.063 0.000 0.997 451 G N -0.574 108.146 108.800 -0.134 0.000 2.340 451 G HA2 0.301 4.262 3.960 0.001 0.000 0.298 451 G HA3 0.301 4.262 3.960 0.001 0.000 0.298 451 G C -1.714 172.934 174.900 -0.420 0.000 1.498 451 G CA -0.718 44.257 45.100 -0.210 0.000 0.847 451 G HN 0.336 nan 8.290 nan 0.000 0.594 452 K N 0.211 120.513 120.400 -0.164 0.000 2.156 452 K HA 0.728 5.049 4.320 0.001 0.000 0.271 452 K C 0.324 176.958 176.600 0.058 0.000 0.995 452 K CA -0.372 55.875 56.287 -0.066 0.000 0.890 452 K CB 2.021 34.512 32.500 -0.015 0.000 1.073 452 K HN 0.881 nan 8.250 nan 0.000 0.454 453 A N 2.040 124.983 122.820 0.205 0.000 2.354 453 A HA 0.529 4.850 4.320 0.001 0.000 0.269 453 A C 0.328 178.023 177.584 0.186 0.000 1.109 453 A CA -0.135 52.067 52.037 0.274 0.000 0.800 453 A CB 0.178 19.483 19.000 0.508 0.000 1.045 453 A HN 0.808 nan 8.150 nan 0.000 0.489 454 T N -1.387 113.251 114.554 0.138 0.000 2.812 454 T HA 0.891 5.242 4.350 0.001 0.000 0.294 454 T C -0.001 174.749 174.700 0.084 0.000 1.159 454 T CA -0.129 62.031 62.100 0.099 0.000 1.008 454 T CB 1.310 70.222 68.868 0.073 0.000 1.289 454 T HN 2.615 nan 8.240 nan 0.000 0.514 455 G N 0.176 109.016 108.800 0.066 0.000 2.497 455 G HA2 0.120 4.081 3.960 0.001 0.000 0.686 455 G HA3 0.120 4.081 3.960 0.001 0.000 0.686 455 G C -0.209 174.726 174.900 0.058 0.000 1.288 455 G CA 0.108 45.242 45.100 0.056 0.000 0.899 455 G HN 0.972 nan 8.290 nan 0.000 0.608 456 K N -0.277 120.151 120.400 0.046 0.000 2.350 456 K HA 0.493 4.814 4.320 0.001 0.000 0.196 456 K C 1.449 178.072 176.600 0.039 0.000 1.084 456 K CA 1.637 57.947 56.287 0.038 0.000 0.967 456 K CB 0.050 32.566 32.500 0.027 0.000 0.950 456 K HN 2.594 nan 8.250 nan 0.000 0.512 457 G N 1.267 110.095 108.800 0.046 0.000 2.642 457 G HA2 -0.242 3.719 3.960 0.001 0.000 0.231 457 G HA3 -0.242 3.719 3.960 0.001 0.000 0.231 457 G C -1.246 173.675 174.900 0.036 0.000 1.338 457 G CA -0.198 44.932 45.100 0.051 0.000 0.883 457 G HN 0.258 nan 8.290 nan 0.000 0.570 458 K N 0.756 121.175 120.400 0.032 0.000 2.508 458 K HA 0.571 4.892 4.320 0.001 0.000 0.260 458 K C -2.657 173.943 176.600 0.000 0.000 0.949 458 K CA -1.646 54.657 56.287 0.026 0.000 0.834 458 K CB 3.202 35.733 32.500 0.051 0.000 1.365 458 K HN 0.477 nan 8.250 nan 0.000 0.437 459 P HA 0.074 nan 4.420 nan 0.000 0.275 459 P C -0.680 176.618 177.300 -0.004 0.000 1.228 459 P CA -0.357 62.732 63.100 -0.019 0.000 0.786 459 P CB 0.952 32.647 31.700 -0.008 0.000 0.927 460 V N -0.548 119.348 119.914 -0.031 0.000 3.040 460 V HA 0.600 4.721 4.120 0.001 0.000 0.312 460 V C -0.111 175.993 176.094 0.016 0.000 1.115 460 V CA -1.085 61.224 62.300 0.015 0.000 0.998 460 V CB 1.617 33.426 31.823 -0.023 0.000 1.042 460 V HN 0.640 nan 8.190 nan 0.000 0.433 461 N N 1.567 120.304 118.700 0.062 0.000 2.531 461 N HA 0.254 4.995 4.740 0.001 0.000 0.301 461 N C 0.683 176.226 175.510 0.055 0.000 1.310 461 N CA -0.088 52.989 53.050 0.045 0.000 0.949 461 N CB -0.385 38.128 38.487 0.045 0.000 1.111 461 N HN 0.792 nan 8.380 nan 0.000 0.565 462 N N -1.138 117.585 118.700 0.038 0.000 2.521 462 N HA -0.061 4.679 4.740 0.001 0.000 0.188 462 N C -0.557 174.968 175.510 0.026 0.000 1.146 462 N CA 0.437 53.503 53.050 0.027 0.000 0.893 462 N CB -0.062 38.430 38.487 0.009 0.000 0.975 462 N HN 0.574 nan 8.380 nan 0.000 0.451 463 K N -0.415 120.017 120.400 0.054 0.000 3.084 463 K HA 0.067 4.388 4.320 0.001 0.000 0.210 463 K C 0.024 176.680 176.600 0.093 0.000 1.137 463 K CA -0.719 55.587 56.287 0.032 0.000 1.010 463 K CB -0.003 32.505 32.500 0.014 0.000 0.806 463 K HN 0.005 nan 8.250 nan 0.000 0.460 464 W N 1.552 122.816 121.300 -0.060 0.000 2.283 464 W HA -0.280 4.381 4.660 0.000 0.000 0.335 464 W C 0.728 177.232 176.519 -0.026 0.000 1.313 464 W CA 1.762 59.093 57.345 -0.024 0.000 1.263 464 W CB -0.300 29.167 29.460 0.011 0.000 1.141 464 W HN 0.172 nan 8.180 nan 0.000 0.468 465 L N 0.899 121.901 121.223 -0.368 0.000 2.627 465 L HA -0.022 4.319 4.340 0.001 0.000 0.233 465 L C 2.023 178.759 176.870 -0.224 0.000 1.144 465 L CA 0.291 54.788 54.840 -0.572 0.000 0.892 465 L CB -1.114 40.441 42.059 -0.839 0.000 1.039 465 L HN 0.226 nan 8.230 nan 0.000 0.442 466 N N 1.300 119.934 118.700 -0.110 0.000 2.036 466 N HA -0.201 4.540 4.740 0.001 0.000 0.195 466 N C 1.080 176.581 175.510 -0.015 0.000 1.037 466 N CA 1.545 54.572 53.050 -0.038 0.000 0.855 466 N CB -0.091 38.389 38.487 -0.013 0.000 1.033 466 N HN 0.534 nan 8.380 nan 0.000 0.423 467 N N -0.055 118.634 118.700 -0.019 0.000 2.918 467 N HA 0.507 5.248 4.740 0.001 0.000 0.247 467 N C 0.073 175.572 175.510 -0.018 0.000 1.117 467 N CA 0.246 53.295 53.050 -0.002 0.000 1.005 467 N CB 0.534 39.028 38.487 0.012 0.000 1.297 467 N HN 0.352 nan 8.380 nan 0.000 0.513 468 A N -0.168 122.656 122.820 0.006 0.000 2.390 468 A HA 0.528 4.849 4.320 0.001 0.000 0.225 468 A C 1.617 179.238 177.584 0.063 0.000 1.232 468 A CA 0.741 52.795 52.037 0.028 0.000 0.964 468 A CB 0.342 19.393 19.000 0.085 0.000 1.064 468 A HN 0.870 nan 8.150 nan 0.000 0.525 469 G N -0.361 108.468 108.800 0.049 0.000 4.644 469 G HA2 0.466 4.427 3.960 0.001 0.000 0.307 469 G HA3 0.466 4.427 3.960 0.001 0.000 0.307 469 G C 0.584 175.488 174.900 0.007 0.000 1.331 469 G CA 0.980 46.095 45.100 0.024 0.000 1.059 469 G HN 0.606 nan 8.290 nan 0.000 0.590 470 K N -0.940 119.461 120.400 0.002 0.000 2.530 470 K HA 0.673 4.994 4.320 0.001 0.000 0.218 470 K C 1.495 178.092 176.600 -0.006 0.000 1.064 470 K CA 1.480 57.768 56.287 0.001 0.000 1.084 470 K CB -0.756 31.748 32.500 0.006 0.000 1.392 470 K HN 0.342 nan 8.250 nan 0.000 0.465 471 D N -1.893 118.503 120.400 -0.007 0.000 3.203 471 D HA 0.495 5.136 4.640 0.001 0.000 0.249 471 D C 1.781 178.069 176.300 -0.020 0.000 1.522 471 D CA 1.222 55.218 54.000 -0.007 0.000 1.248 471 D CB -0.302 40.502 40.800 0.007 0.000 1.126 471 D HN 0.889 nan 8.370 nan 0.000 0.326 472 L N -0.417 120.805 121.223 -0.001 0.000 2.693 472 L HA 0.724 5.065 4.340 0.001 0.000 0.235 472 L C 1.885 178.755 176.870 -0.000 0.000 1.127 472 L CA 1.255 56.101 54.840 0.011 0.000 0.914 472 L CB -0.711 41.379 42.059 0.051 0.000 1.193 472 L HN 1.594 nan 8.230 nan 0.000 0.502 473 G N -0.381 108.414 108.800 -0.008 0.000 2.593 473 G HA2 -0.093 3.867 3.960 0.001 0.000 0.237 473 G HA3 -0.093 3.867 3.960 0.001 0.000 0.237 473 G C 0.101 175.009 174.900 0.014 0.000 1.312 473 G CA -0.040 45.057 45.100 -0.006 0.000 0.896 473 G HN 1.238 nan 8.290 nan 0.000 0.574 474 S N 3.395 119.089 115.700 -0.010 0.000 2.554 474 S HA 0.690 5.161 4.470 0.001 0.000 0.278 474 S C -1.840 172.874 174.600 0.190 0.000 1.242 474 S CA -0.340 57.885 58.200 0.042 0.000 1.051 474 S CB 2.059 65.114 63.200 -0.243 0.000 0.986 474 S HN 0.775 nan 8.310 nan 0.000 0.502 475 P HA 0.257 nan 4.420 nan 0.000 0.278 475 P C -0.730 176.803 177.300 0.388 0.000 1.266 475 P CA -0.583 62.669 63.100 0.255 0.000 0.807 475 P CB 0.564 32.366 31.700 0.171 0.000 1.094 476 V N 2.831 122.901 119.914 0.260 0.000 2.485 476 V HA 0.066 4.187 4.120 0.001 0.000 0.287 476 V C -1.889 174.272 176.094 0.111 0.000 1.022 476 V CA -0.982 61.490 62.300 0.286 0.000 1.067 476 V CB -0.232 31.734 31.823 0.239 0.000 0.967 476 V HN 0.556 nan 8.190 nan 0.000 0.479 477 P HA 0.069 nan 4.420 nan 0.000 0.268 477 P C 0.195 177.418 177.300 -0.128 0.000 1.204 477 P CA -0.164 62.784 63.100 -0.254 0.000 0.768 477 P CB 0.504 31.838 31.700 -0.610 0.000 0.842 478 D N 3.497 123.845 120.400 -0.087 0.000 2.123 478 D HA -0.220 4.421 4.640 0.001 0.000 0.196 478 D C 1.398 177.660 176.300 -0.063 0.000 0.992 478 D CA 1.625 55.597 54.000 -0.046 0.000 0.833 478 D CB -0.589 40.192 40.800 -0.032 0.000 0.954 478 D HN 0.322 nan 8.370 nan 0.000 0.455 479 R N -0.220 120.216 120.500 -0.106 0.000 2.120 479 R HA -0.032 4.309 4.340 0.001 0.000 0.234 479 R C 2.126 178.356 176.300 -0.116 0.000 1.123 479 R CA 0.811 56.848 56.100 -0.105 0.000 0.975 479 R CB -0.192 30.030 30.300 -0.129 0.000 0.866 479 R HN 0.284 nan 8.270 nan 0.000 0.446 480 I N 0.452 120.925 120.570 -0.163 0.000 2.286 480 I HA -0.128 4.043 4.170 0.001 0.000 0.245 480 I C 2.494 178.588 176.117 -0.039 0.000 1.104 480 I CA 1.010 62.208 61.300 -0.171 0.000 1.397 480 I CB -1.341 36.477 38.000 -0.304 0.000 1.072 480 I HN 0.093 nan 8.210 nan 0.000 0.417 481 A N 1.334 124.164 122.820 0.016 0.000 1.933 481 A HA -0.205 4.116 4.320 0.001 0.000 0.218 481 A C 2.048 179.675 177.584 0.070 0.000 1.175 481 A CA 1.652 53.742 52.037 0.088 0.000 0.628 481 A CB -0.652 18.398 19.000 0.083 0.000 0.814 481 A HN 0.428 nan 8.150 nan 0.000 0.444 482 N N 0.202 118.917 118.700 0.025 0.000 2.166 482 N HA -0.113 4.628 4.740 0.001 0.000 0.186 482 N C 1.376 176.900 175.510 0.024 0.000 1.019 482 N CA 1.241 54.303 53.050 0.020 0.000 0.856 482 N CB -0.228 38.257 38.487 -0.004 0.000 0.993 482 N HN 0.373 nan 8.380 nan 0.000 0.426 483 K N 0.770 121.176 120.400 0.010 0.000 2.288 483 K HA 0.085 4.406 4.320 0.001 0.000 0.201 483 K C 1.896 178.534 176.600 0.063 0.000 1.048 483 K CA 0.429 56.722 56.287 0.010 0.000 0.956 483 K CB -0.055 32.427 32.500 -0.030 0.000 0.746 483 K HN 0.289 nan 8.250 nan 0.000 0.461 484 L N -0.092 121.205 121.223 0.123 0.000 2.515 484 L HA 0.168 4.509 4.340 0.001 0.000 0.223 484 L C 1.213 178.250 176.870 0.278 0.000 1.079 484 L CA -0.307 54.693 54.840 0.266 0.000 0.857 484 L CB 0.051 42.324 42.059 0.357 0.000 1.050 484 L HN 0.009 nan 8.230 nan 0.000 0.476 485 R N 1.636 122.243 120.500 0.179 0.000 2.583 485 R HA -0.121 4.220 4.340 0.001 0.000 0.274 485 R C -0.106 176.254 176.300 0.099 0.000 0.998 485 R CA 0.685 56.870 56.100 0.142 0.000 1.081 485 R CB 0.107 30.461 30.300 0.090 0.000 0.940 485 R HN 0.220 nan 8.270 nan 0.000 0.413 486 D N 1.093 121.547 120.400 0.090 0.000 3.079 486 D HA -0.162 4.479 4.640 0.001 0.000 0.214 486 D C -0.823 175.468 176.300 -0.015 0.000 1.145 486 D CA 1.248 55.268 54.000 0.035 0.000 0.958 486 D CB -0.312 40.497 40.800 0.016 0.000 1.117 486 D HN 0.483 nan 8.370 nan 0.000 0.416 487 K N 1.405 121.800 120.400 -0.009 0.000 2.172 487 K HA 0.254 4.575 4.320 0.001 0.000 0.276 487 K C 0.815 177.158 176.600 -0.428 0.000 1.013 487 K CA -0.248 55.904 56.287 -0.224 0.000 0.913 487 K CB 1.131 33.466 32.500 -0.275 0.000 1.055 487 K HN 0.299 nan 8.250 nan 0.000 0.461 488 E N 2.617 122.528 120.200 -0.481 0.000 2.259 488 E HA 0.337 4.688 4.350 0.001 0.000 0.281 488 E C -0.844 175.345 176.600 -0.685 0.000 1.027 488 E CA -0.350 55.793 56.400 -0.428 0.000 0.838 488 E CB 0.441 29.999 29.700 -0.237 0.000 1.066 488 E HN 0.162 nan 8.360 nan 0.000 0.401 489 F N 1.318 121.148 119.950 -0.201 0.000 2.546 489 F HA 0.312 4.840 4.527 0.001 0.000 0.320 489 F C 1.203 176.967 175.800 -0.060 0.000 1.076 489 F CA -1.024 56.912 58.000 -0.107 0.000 0.928 489 F CB 2.000 40.958 39.000 -0.071 0.000 1.189 489 F HN 0.370 nan 8.300 nan 0.000 0.465 490 K N 0.441 120.974 120.400 0.222 0.000 2.103 490 K HA 0.075 4.396 4.320 0.001 0.000 0.204 490 K C 0.189 176.940 176.600 0.253 0.000 1.052 490 K CA 1.105 57.496 56.287 0.174 0.000 0.945 490 K CB 0.014 32.599 32.500 0.141 0.000 0.722 490 K HN 0.658 nan 8.250 nan 0.000 0.443 491 S N -1.567 114.351 115.700 0.363 0.000 2.643 491 S HA 0.193 4.663 4.470 0.001 0.000 0.270 491 S C 0.122 175.041 174.600 0.531 0.000 1.166 491 S CA -0.946 57.503 58.200 0.415 0.000 0.815 491 S CB 0.322 63.679 63.200 0.261 0.000 1.139 491 S HN 0.062 nan 8.310 nan 0.000 0.472 492 F N 1.430 121.526 119.950 0.243 0.000 2.216 492 F HA 0.012 4.539 4.527 0.001 0.000 0.300 492 F C 1.935 177.867 175.800 0.221 0.000 1.085 492 F CA 1.890 59.968 58.000 0.130 0.000 1.326 492 F CB -0.308 38.647 39.000 -0.075 0.000 1.027 492 F HN 0.782 nan 8.300 nan 0.000 0.497 493 D N 0.208 120.707 120.400 0.165 0.000 2.117 493 D HA -0.228 4.413 4.640 0.001 0.000 0.197 493 D C 1.709 178.037 176.300 0.047 0.000 0.987 493 D CA 1.675 55.722 54.000 0.078 0.000 0.829 493 D CB -0.255 40.627 40.800 0.137 0.000 0.961 493 D HN 0.395 nan 8.370 nan 0.000 0.460 494 D N -0.765 119.719 120.400 0.141 0.000 2.144 494 D HA -0.166 4.475 4.640 0.001 0.000 0.200 494 D C 1.950 178.313 176.300 0.105 0.000 0.978 494 D CA 0.540 54.652 54.000 0.187 0.000 0.833 494 D CB -0.298 40.688 40.800 0.311 0.000 0.961 494 D HN 0.161 nan 8.370 nan 0.000 0.470 495 F N 1.146 120.950 119.950 -0.244 0.000 2.084 495 F HA -0.012 4.516 4.527 0.001 0.000 0.296 495 F C 2.399 177.898 175.800 -0.502 0.000 1.111 495 F CA 1.546 59.084 58.000 -0.770 0.000 1.224 495 F CB -0.378 38.171 39.000 -0.752 0.000 0.991 495 F HN -0.186 nan 8.300 nan 0.000 0.471 496 R N 0.893 121.081 120.500 -0.521 0.000 2.091 496 R HA -0.245 4.096 4.340 0.001 0.000 0.238 496 R C 2.459 178.702 176.300 -0.095 0.000 1.136 496 R CA 2.086 57.946 56.100 -0.400 0.000 0.959 496 R CB -0.471 29.684 30.300 -0.241 0.000 0.856 496 R HN 0.397 nan 8.270 nan 0.000 0.437 497 K N 0.400 120.780 120.400 -0.034 0.000 2.026 497 K HA -0.166 4.155 4.320 0.001 0.000 0.208 497 K C 2.026 178.637 176.600 0.018 0.000 1.048 497 K CA 1.437 57.764 56.287 0.067 0.000 0.929 497 K CB -0.009 32.531 32.500 0.067 0.000 0.713 497 K HN 0.002 nan 8.250 nan 0.000 0.439 498 K N 0.166 120.526 120.400 -0.066 0.000 2.097 498 K HA -0.142 4.178 4.320 0.001 0.000 0.205 498 K C 2.041 178.517 176.600 -0.205 0.000 1.050 498 K CA 1.177 57.428 56.287 -0.060 0.000 0.938 498 K CB -0.368 32.199 32.500 0.111 0.000 0.718 498 K HN 0.192 nan 8.250 nan 0.000 0.442 499 F N 0.175 119.741 119.950 -0.640 0.000 2.043 499 F HA -0.265 4.263 4.527 0.001 0.000 0.297 499 F C 1.949 177.454 175.800 -0.492 0.000 1.121 499 F CA 1.874 59.412 58.000 -0.771 0.000 1.199 499 F CB -0.692 37.606 39.000 -1.170 0.000 0.968 499 F HN 0.062 nan 8.300 nan 0.000 0.478 500 W N 0.862 122.080 121.300 -0.136 0.000 2.374 500 W HA -0.113 4.548 4.660 0.001 0.000 0.288 500 W C 2.415 178.796 176.519 -0.231 0.000 1.218 500 W CA 1.168 58.396 57.345 -0.195 0.000 1.245 500 W CB -0.447 28.998 29.460 -0.025 0.000 1.126 500 W HN 0.114 nan 8.180 nan 0.000 0.545 501 E N 0.212 120.422 120.200 0.016 0.000 2.077 501 E HA -0.207 4.144 4.350 0.001 0.000 0.193 501 E C 2.009 178.550 176.600 -0.099 0.000 0.989 501 E CA 1.173 57.558 56.400 -0.024 0.000 0.800 501 E CB -0.192 29.499 29.700 -0.014 0.000 0.746 501 E HN 0.180 nan 8.360 nan 0.000 0.452 502 E N 0.411 120.498 120.200 -0.189 0.000 2.110 502 E HA -0.143 4.208 4.350 0.001 0.000 0.193 502 E C 2.275 178.720 176.600 -0.258 0.000 0.988 502 E CA 0.634 56.900 56.400 -0.223 0.000 0.804 502 E CB -0.194 29.337 29.700 -0.283 0.000 0.745 502 E HN 0.133 nan 8.360 nan 0.000 0.458 503 V N 1.785 121.495 119.914 -0.340 0.000 2.295 503 V HA -0.262 3.859 4.120 0.001 0.000 0.246 503 V C 2.601 178.624 176.094 -0.120 0.000 1.049 503 V CA 2.040 64.179 62.300 -0.268 0.000 1.024 503 V CB -0.850 30.863 31.823 -0.184 0.000 0.648 503 V HN 0.341 nan 8.190 nan 0.000 0.447 504 S N 0.161 115.807 115.700 -0.089 0.000 2.419 504 S HA -0.208 4.263 4.470 0.001 0.000 0.233 504 S C 1.839 176.417 174.600 -0.037 0.000 1.016 504 S CA 1.365 59.535 58.200 -0.050 0.000 0.974 504 S CB -0.411 62.764 63.200 -0.041 0.000 0.786 504 S HN 0.658 nan 8.310 nan 0.000 0.492 505 K N 1.117 121.481 120.400 -0.061 0.000 2.365 505 K HA 0.122 4.443 4.320 0.001 0.000 0.197 505 K C 0.419 176.985 176.600 -0.056 0.000 1.042 505 K CA 0.439 56.694 56.287 -0.052 0.000 0.987 505 K CB -0.033 32.432 32.500 -0.058 0.000 0.779 505 K HN 0.414 nan 8.250 nan 0.000 0.484 506 D N 1.621 121.975 120.400 -0.076 0.000 2.352 506 D HA 0.047 4.688 4.640 0.001 0.000 0.245 506 D C -2.029 174.249 176.300 -0.037 0.000 1.224 506 D CA -2.091 51.862 54.000 -0.078 0.000 0.879 506 D CB 1.447 42.166 40.800 -0.135 0.000 1.057 506 D HN -0.136 nan 8.370 nan 0.000 0.491 507 P HA -0.159 nan 4.420 nan 0.000 0.218 507 P C 0.962 178.264 177.300 0.003 0.000 1.146 507 P CA 0.960 64.056 63.100 -0.006 0.000 0.820 507 P CB 0.451 32.144 31.700 -0.012 0.000 0.778 508 E N -1.110 119.082 120.200 -0.014 0.000 2.086 508 E HA 0.021 4.372 4.350 0.001 0.000 0.190 508 E C 2.067 178.680 176.600 0.021 0.000 0.975 508 E CA 0.806 57.201 56.400 -0.008 0.000 0.813 508 E CB -0.529 29.149 29.700 -0.036 0.000 0.768 508 E HN 0.307 nan 8.360 nan 0.000 0.457 509 L N 1.170 122.404 121.223 0.019 0.000 2.095 509 L HA -0.094 4.247 4.340 0.001 0.000 0.204 509 L C 2.632 179.692 176.870 0.316 0.000 1.080 509 L CA 1.194 56.112 54.840 0.130 0.000 0.759 509 L CB -0.606 41.453 42.059 0.002 0.000 0.914 509 L HN 0.088 nan 8.230 nan 0.000 0.439 510 S N 0.171 115.996 115.700 0.209 0.000 2.402 510 S HA -0.250 4.221 4.470 0.001 0.000 0.233 510 S C 1.865 176.621 174.600 0.260 0.000 1.030 510 S CA 1.239 59.589 58.200 0.250 0.000 1.003 510 S CB -0.445 62.817 63.200 0.103 0.000 0.813 510 S HN 0.367 nan 8.310 nan 0.000 0.477 511 K N 0.491 120.984 120.400 0.153 0.000 2.442 511 K HA 0.052 4.373 4.320 0.001 0.000 0.198 511 K C 1.755 178.396 176.600 0.067 0.000 1.042 511 K CA 0.868 57.212 56.287 0.095 0.000 0.958 511 K CB -0.063 32.467 32.500 0.051 0.000 0.766 511 K HN 0.368 nan 8.250 nan 0.000 0.474 512 Q N -0.592 119.245 119.800 0.062 0.000 2.403 512 Q HA 0.120 4.460 4.340 0.001 0.000 0.203 512 Q C -0.307 175.453 176.000 -0.399 0.000 0.932 512 Q CA 0.581 56.283 55.803 -0.170 0.000 0.945 512 Q CB 0.252 28.840 28.738 -0.251 0.000 1.045 512 Q HN 0.138 nan 8.270 nan 0.000 0.511 513 F N 0.092 120.084 119.950 0.071 0.000 2.561 513 F HA 0.340 4.869 4.527 0.002 0.000 0.321 513 F C 0.851 176.677 175.800 0.043 0.000 1.065 513 F CA -1.252 56.786 58.000 0.062 0.000 0.934 513 F CB 1.195 40.240 39.000 0.075 0.000 1.215 513 F HN -0.253 nan 8.300 nan 0.000 0.471 514 S N 1.299 117.134 115.700 0.225 0.000 2.608 514 S HA 0.298 4.769 4.470 0.001 0.000 0.261 514 S C 1.163 175.836 174.600 0.121 0.000 1.314 514 S CA -0.617 57.660 58.200 0.130 0.000 0.992 514 S CB 0.902 64.159 63.200 0.095 0.000 0.935 514 S HN 0.738 nan 8.310 nan 0.000 0.564 515 R N 0.335 120.880 120.500 0.076 0.000 2.083 515 R HA -0.098 4.243 4.340 0.001 0.000 0.237 515 R C 2.691 179.017 176.300 0.044 0.000 1.137 515 R CA 1.985 58.119 56.100 0.055 0.000 0.951 515 R CB -1.344 28.979 30.300 0.038 0.000 0.851 515 R HN 0.968 nan 8.270 nan 0.000 0.434 516 T N -0.810 113.769 114.554 0.040 0.000 2.821 516 T HA -0.126 4.225 4.350 0.001 0.000 0.267 516 T C 1.882 176.593 174.700 0.018 0.000 1.046 516 T CA 0.741 62.855 62.100 0.023 0.000 1.139 516 T CB -0.079 68.801 68.868 0.019 0.000 0.871 516 T HN 0.110 nan 8.240 nan 0.000 0.454 517 Q N 1.257 121.087 119.800 0.050 0.000 2.050 517 Q HA -0.066 4.275 4.340 0.001 0.000 0.202 517 Q C 2.438 178.414 176.000 -0.040 0.000 0.980 517 Q CA 1.263 57.085 55.803 0.032 0.000 0.840 517 Q CB -0.529 28.318 28.738 0.182 0.000 0.898 517 Q HN 0.599 nan 8.270 nan 0.000 0.424 518 N N 1.080 119.786 118.700 0.011 0.000 2.166 518 N HA -0.141 4.600 4.740 0.001 0.000 0.186 518 N C 1.311 176.805 175.510 -0.026 0.000 1.019 518 N CA 1.118 54.158 53.050 -0.016 0.000 0.856 518 N CB -0.137 38.371 38.487 0.036 0.000 0.993 518 N HN 0.237 nan 8.380 nan 0.000 0.426 519 D N 0.904 121.297 120.400 -0.012 0.000 2.123 519 D HA -0.100 4.541 4.640 0.001 0.000 0.196 519 D C 2.081 178.364 176.300 -0.028 0.000 0.992 519 D CA 0.831 54.823 54.000 -0.014 0.000 0.833 519 D CB -0.133 40.663 40.800 -0.006 0.000 0.954 519 D HN 0.297 nan 8.370 nan 0.000 0.455 520 R N -0.024 120.448 120.500 -0.047 0.000 2.080 520 R HA -0.051 4.290 4.340 0.001 0.000 0.236 520 R C 2.541 178.797 176.300 -0.072 0.000 1.137 520 R CA 1.187 57.246 56.100 -0.068 0.000 0.943 520 R CB -0.310 29.924 30.300 -0.110 0.000 0.846 520 R HN 0.249 nan 8.270 nan 0.000 0.431 521 M N 0.450 119.992 119.600 -0.097 0.000 2.159 521 M HA -0.144 4.337 4.480 0.001 0.000 0.263 521 M C 2.261 178.569 176.300 0.013 0.000 1.063 521 M CA 1.352 56.628 55.300 -0.040 0.000 1.110 521 M CB -0.250 32.305 32.600 -0.076 0.000 1.374 521 M HN -0.093 nan 8.290 nan 0.000 0.411 522 K N 1.300 121.693 120.400 -0.012 0.000 2.113 522 K HA -0.124 4.197 4.320 0.001 0.000 0.208 522 K C 1.359 177.964 176.600 0.008 0.000 1.047 522 K CA 1.550 57.835 56.287 -0.004 0.000 0.928 522 K CB -0.587 31.908 32.500 -0.008 0.000 0.716 522 K HN 0.381 nan 8.250 nan 0.000 0.446 523 V N -2.701 117.217 119.914 0.007 0.000 3.499 523 V HA 0.397 4.518 4.120 0.001 0.000 0.308 523 V C 0.987 177.100 176.094 0.031 0.000 1.319 523 V CA 0.423 62.731 62.300 0.014 0.000 1.194 523 V CB -0.595 31.232 31.823 0.006 0.000 1.072 523 V HN 0.400 nan 8.190 nan 0.000 0.426 524 G N 0.525 109.357 108.800 0.054 0.000 2.176 524 G HA2 -0.219 3.742 3.960 0.001 0.000 0.253 524 G HA3 -0.219 3.742 3.960 0.001 0.000 0.253 524 G C 0.237 175.204 174.900 0.112 0.000 0.979 524 G CA 0.105 45.266 45.100 0.102 0.000 0.641 524 G HN 0.583 nan 8.290 nan 0.000 0.530 525 R N 0.542 121.051 120.500 0.017 0.000 2.410 525 R HA 0.697 5.038 4.340 0.001 0.000 0.288 525 R C 0.673 176.782 176.300 -0.319 0.000 1.051 525 R CA 0.155 56.209 56.100 -0.076 0.000 1.021 525 R CB 0.943 31.193 30.300 -0.082 0.000 1.032 525 R HN 0.665 nan 8.270 nan 0.000 0.481 526 A N 5.263 127.788 122.820 -0.491 0.000 2.425 526 A HA 0.323 4.644 4.320 0.001 0.000 0.249 526 A C -1.841 175.304 177.584 -0.732 0.000 1.084 526 A CA -1.144 50.202 52.037 -1.152 0.000 0.781 526 A CB -0.295 18.376 19.000 -0.549 0.000 1.019 526 A HN 0.440 nan 8.150 nan 0.000 0.490 527 P HA 0.092 nan 4.420 nan 0.000 0.272 527 P C -0.596 176.658 177.300 -0.077 0.000 1.223 527 P CA -0.107 62.794 63.100 -0.331 0.000 0.784 527 P CB 0.526 32.047 31.700 -0.299 0.000 0.923 528 Q N 1.042 120.818 119.800 -0.040 0.000 2.327 528 Q HA 0.233 4.573 4.340 0.001 0.000 0.254 528 Q C 0.435 176.366 176.000 -0.115 0.000 0.952 528 Q CA 0.110 55.861 55.803 -0.086 0.000 0.884 528 Q CB 0.320 29.024 28.738 -0.057 0.000 1.224 528 Q HN 0.540 nan 8.270 nan 0.000 0.422 529 T N 0.544 114.860 114.554 -0.397 0.000 2.824 529 T HA 0.450 4.801 4.350 0.001 0.000 0.277 529 T C 0.083 174.649 174.700 -0.223 0.000 0.975 529 T CA -0.784 60.945 62.100 -0.618 0.000 0.966 529 T CB 0.653 69.018 68.868 -0.839 0.000 1.054 529 T HN 0.590 nan 8.240 nan 0.000 0.533 530 R N 0.500 120.915 120.500 -0.142 0.000 2.643 530 R HA 0.204 4.545 4.340 0.001 0.000 0.270 530 R C 1.719 177.966 176.300 -0.088 0.000 1.061 530 R CA -0.048 56.014 56.100 -0.062 0.000 1.107 530 R CB 0.051 30.337 30.300 -0.022 0.000 0.999 530 R HN 0.778 nan 8.270 nan 0.000 0.460 531 T N 1.966 116.484 114.554 -0.060 0.000 2.721 531 T HA -0.280 4.071 4.350 0.001 0.000 0.268 531 T C 1.684 176.350 174.700 -0.057 0.000 1.038 531 T CA 2.063 64.128 62.100 -0.057 0.000 1.145 531 T CB -0.159 68.687 68.868 -0.037 0.000 0.858 531 T HN 0.702 nan 8.240 nan 0.000 0.459 532 Q N 0.887 120.659 119.800 -0.047 0.000 2.364 532 Q HA -0.095 4.245 4.340 0.001 0.000 0.209 532 Q C 0.926 176.896 176.000 -0.051 0.000 0.977 532 Q CA 1.341 57.120 55.803 -0.040 0.000 0.885 532 Q CB -0.058 28.663 28.738 -0.027 0.000 0.941 532 Q HN 0.394 nan 8.270 nan 0.000 0.464 533 D N 1.305 121.658 120.400 -0.079 0.000 2.363 533 D HA 0.088 4.729 4.640 0.001 0.000 0.214 533 D C 0.732 176.964 176.300 -0.114 0.000 1.093 533 D CA 0.135 54.078 54.000 -0.096 0.000 0.837 533 D CB 0.755 41.477 40.800 -0.130 0.000 0.948 533 D HN 0.268 nan 8.370 nan 0.000 0.507 534 V N -1.252 118.601 119.914 -0.102 0.000 3.489 534 V HA 0.571 4.692 4.120 0.001 0.000 0.297 534 V C 0.301 176.358 176.094 -0.062 0.000 1.071 534 V CA -0.452 61.791 62.300 -0.095 0.000 1.074 534 V CB 1.570 33.343 31.823 -0.084 0.000 1.188 534 V HN -0.027 nan 8.190 nan 0.000 0.458 535 S N 0.399 116.068 115.700 -0.053 0.000 2.382 535 S HA 0.579 5.049 4.470 0.001 0.000 0.228 535 S C 0.100 174.680 174.600 -0.034 0.000 0.996 535 S CA 0.718 58.896 58.200 -0.036 0.000 1.094 535 S CB 0.062 63.245 63.200 -0.029 0.000 1.209 535 S HN 2.762 nan 8.310 nan 0.000 0.420 536 G N 5.547 114.329 108.800 -0.030 0.000 2.565 536 G HA2 -0.297 3.664 3.960 0.001 0.000 0.295 536 G HA3 -0.297 3.664 3.960 0.001 0.000 0.295 536 G C 0.508 175.390 174.900 -0.029 0.000 1.165 536 G CA 0.565 45.649 45.100 -0.026 0.000 0.977 536 G HN 0.648 nan 8.290 nan 0.000 0.546 537 K N 1.315 121.698 120.400 -0.028 0.000 2.400 537 K HA 0.129 4.449 4.320 0.001 0.000 0.194 537 K C 1.385 177.965 176.600 -0.033 0.000 1.033 537 K CA 0.246 56.516 56.287 -0.027 0.000 1.021 537 K CB 0.201 32.688 32.500 -0.021 0.000 0.808 537 K HN 0.503 nan 8.250 nan 0.000 0.505 538 R N 1.923 122.401 120.500 -0.036 0.000 2.429 538 R HA 0.103 4.444 4.340 0.001 0.000 0.302 538 R C 0.471 176.732 176.300 -0.064 0.000 1.268 538 R CA 0.152 56.228 56.100 -0.040 0.000 1.090 538 R CB 0.059 30.339 30.300 -0.032 0.000 1.102 538 R HN 0.164 nan 8.270 nan 0.000 0.522 539 Q N 0.438 120.192 119.800 -0.077 0.000 2.159 539 Q HA 0.104 4.445 4.340 0.001 0.000 0.217 539 Q C -0.341 175.560 176.000 -0.165 0.000 0.818 539 Q CA -0.162 55.574 55.803 -0.112 0.000 1.008 539 Q CB 1.186 29.873 28.738 -0.086 0.000 1.148 539 Q HN 0.520 nan 8.270 nan 0.000 0.491 540 S N -0.973 114.632 115.700 -0.158 0.000 2.599 540 S HA 0.577 5.048 4.470 0.001 0.000 0.287 540 S C -0.420 174.081 174.600 -0.163 0.000 1.105 540 S CA -0.867 57.214 58.200 -0.198 0.000 0.899 540 S CB 0.860 63.981 63.200 -0.132 0.000 1.100 540 S HN 0.072 nan 8.310 nan 0.000 0.482 541 F N 1.797 121.707 119.950 -0.067 0.000 2.629 541 F HA 0.206 4.733 4.527 0.001 0.000 0.369 541 F C 1.307 177.201 175.800 0.156 0.000 1.125 541 F CA 0.632 58.656 58.000 0.038 0.000 1.330 541 F CB 0.251 39.281 39.000 0.048 0.000 1.071 541 F HN 0.585 nan 8.300 nan 0.000 0.595 542 E N 3.014 123.456 120.200 0.403 0.000 2.244 542 E HA 0.500 4.851 4.350 0.001 0.000 0.266 542 E C -1.118 175.720 176.600 0.397 0.000 0.914 542 E CA -0.991 55.657 56.400 0.413 0.000 0.794 542 E CB 2.169 32.143 29.700 0.457 0.000 1.210 542 E HN 0.384 nan 8.360 nan 0.000 0.414 543 L N 2.332 123.798 121.223 0.404 0.000 2.276 543 L HA 0.356 4.697 4.340 0.001 0.000 0.286 543 L C -0.292 176.742 176.870 0.274 0.000 1.061 543 L CA -0.510 54.486 54.840 0.260 0.000 0.807 543 L CB 0.370 42.593 42.059 0.273 0.000 1.177 543 L HN 0.496 nan 8.230 nan 0.000 0.429 544 H N 1.454 120.487 119.070 -0.062 0.000 2.524 544 H HA 0.417 4.973 4.556 0.001 0.000 0.353 544 H C -1.122 174.081 175.328 -0.208 0.000 1.136 544 H CA -0.636 55.365 56.048 -0.079 0.000 1.193 544 H CB 1.059 30.622 29.762 -0.332 0.000 1.558 544 H HN 0.455 nan 8.280 nan 0.000 0.515 545 H N 2.785 121.480 119.070 -0.624 0.000 2.556 545 H HA 0.112 4.669 4.556 0.002 0.000 0.310 545 H C 1.093 176.073 175.328 -0.579 0.000 1.057 545 H CA -0.235 55.519 56.048 -0.490 0.000 1.264 545 H CB 1.314 30.819 29.762 -0.428 0.000 1.404 545 H HN 0.823 nan 8.280 nan 0.000 0.462 546 E N 3.282 123.360 120.200 -0.204 0.000 2.033 546 E HA -0.173 4.178 4.350 0.001 0.000 0.199 546 E C -0.160 176.401 176.600 -0.065 0.000 1.011 546 E CA 1.208 57.564 56.400 -0.072 0.000 0.815 546 E CB 0.267 29.962 29.700 -0.008 0.000 0.755 546 E HN 0.457 nan 8.360 nan 0.000 0.451 547 K N 2.141 122.505 120.400 -0.059 0.000 2.234 547 K HA 0.247 4.568 4.320 0.001 0.000 0.277 547 K C -2.383 174.163 176.600 -0.090 0.000 1.038 547 K CA -2.092 54.163 56.287 -0.053 0.000 0.888 547 K CB 1.549 34.024 32.500 -0.042 0.000 1.091 547 K HN 0.157 nan 8.250 nan 0.000 0.467 548 P HA -0.088 nan 4.420 nan 0.000 0.269 548 P C 0.784 177.971 177.300 -0.189 0.000 1.211 548 P CA -0.179 62.841 63.100 -0.134 0.000 0.781 548 P CB 0.601 32.260 31.700 -0.068 0.000 0.877 549 I N 1.204 121.601 120.570 -0.289 0.000 2.264 549 I HA -0.235 3.936 4.170 0.001 0.000 0.248 549 I C 2.436 178.449 176.117 -0.174 0.000 1.111 549 I CA 2.141 63.260 61.300 -0.301 0.000 1.382 549 I CB -2.042 35.742 38.000 -0.359 0.000 1.060 549 I HN 0.425 nan 8.210 nan 0.000 0.418 550 S N 0.814 116.436 115.700 -0.130 0.000 2.338 550 S HA -0.147 4.324 4.470 0.001 0.000 0.218 550 S C 1.076 175.636 174.600 -0.068 0.000 1.032 550 S CA 0.284 58.434 58.200 -0.084 0.000 0.999 550 S CB -0.809 62.354 63.200 -0.061 0.000 0.905 550 S HN 0.500 nan 8.310 nan 0.000 0.439 551 Q N 2.213 121.975 119.800 -0.063 0.000 2.344 551 Q HA 0.393 4.734 4.340 0.001 0.000 0.253 551 Q C 0.466 176.434 176.000 -0.053 0.000 1.050 551 Q CA -0.068 55.707 55.803 -0.047 0.000 0.912 551 Q CB 0.445 29.163 28.738 -0.034 0.000 1.258 551 Q HN 0.491 nan 8.270 nan 0.000 0.443 552 N N 1.966 120.639 118.700 -0.045 0.000 2.885 552 N HA -0.297 4.444 4.740 0.001 0.000 0.215 552 N C 0.679 176.154 175.510 -0.058 0.000 0.893 552 N CA 1.729 54.754 53.050 -0.042 0.000 1.147 552 N CB -0.960 37.507 38.487 -0.034 0.000 0.967 552 N HN 0.911 nan 8.380 nan 0.000 0.601 553 G N -0.771 107.976 108.800 -0.089 0.000 2.574 553 G HA2 0.113 4.074 3.960 0.001 0.000 0.286 553 G HA3 0.113 4.074 3.960 0.001 0.000 0.286 553 G C 0.765 175.587 174.900 -0.130 0.000 1.212 553 G CA 1.555 46.576 45.100 -0.132 0.000 0.979 553 G HN 1.600 nan 8.290 nan 0.000 0.557 554 G N -3.157 105.570 108.800 -0.122 0.000 2.683 554 G HA2 0.170 4.131 3.960 0.001 0.000 0.234 554 G HA3 0.170 4.131 3.960 0.001 0.000 0.234 554 G C 0.795 175.615 174.900 -0.134 0.000 1.135 554 G CA 0.722 45.772 45.100 -0.083 0.000 0.975 554 G HN 1.740 nan 8.290 nan 0.000 0.511 555 V N -0.453 119.305 119.914 -0.259 0.000 2.261 555 V HA -0.136 3.985 4.120 0.001 0.000 0.246 555 V C 1.942 177.733 176.094 -0.506 0.000 1.047 555 V CA 2.302 64.296 62.300 -0.510 0.000 1.015 555 V CB -0.482 30.927 31.823 -0.690 0.000 0.642 555 V HN 0.641 nan 8.190 nan 0.000 0.446 556 Y N -1.009 119.232 120.300 -0.097 0.000 2.658 556 Y HA 0.355 4.905 4.550 0.001 0.000 0.276 556 Y C 0.513 176.281 175.900 -0.221 0.000 1.167 556 Y CA -0.861 57.073 58.100 -0.276 0.000 1.230 556 Y CB 0.115 38.484 38.460 -0.151 0.000 1.144 556 Y HN 0.149 nan 8.280 nan 0.000 0.529 557 D N 0.977 121.346 120.400 -0.051 0.000 2.402 557 D HA 0.091 4.732 4.640 0.001 0.000 0.235 557 D C 0.968 177.233 176.300 -0.057 0.000 1.226 557 D CA 0.137 54.125 54.000 -0.020 0.000 0.918 557 D CB 0.557 41.351 40.800 -0.010 0.000 1.043 557 D HN 0.309 nan 8.370 nan 0.000 0.506 558 M N 1.463 121.050 119.600 -0.022 0.000 2.539 558 M HA -0.100 4.381 4.480 0.001 0.000 0.261 558 M C 0.535 176.845 176.300 0.018 0.000 1.069 558 M CA 0.844 56.153 55.300 0.015 0.000 1.081 558 M CB 0.208 32.883 32.600 0.124 0.000 1.412 558 M HN 0.236 nan 8.290 nan 0.000 0.482 559 D N -0.372 120.034 120.400 0.011 0.000 2.339 559 D HA -0.001 4.640 4.640 0.001 0.000 0.217 559 D C 0.951 177.248 176.300 -0.005 0.000 1.050 559 D CA 0.597 54.606 54.000 0.015 0.000 0.856 559 D CB -0.078 40.735 40.800 0.020 0.000 0.922 559 D HN 0.332 nan 8.370 nan 0.000 0.518 560 N N 0.043 118.722 118.700 -0.034 0.000 2.171 560 N HA 0.118 4.859 4.740 0.001 0.000 0.212 560 N C -0.443 174.987 175.510 -0.133 0.000 1.184 560 N CA 0.041 53.059 53.050 -0.054 0.000 0.888 560 N CB 0.743 39.209 38.487 -0.034 0.000 1.038 560 N HN -0.040 nan 8.380 nan 0.000 0.517 561 I N 0.800 121.280 120.570 -0.151 0.000 2.441 561 I HA 0.388 4.559 4.170 0.001 0.000 0.295 561 I C -0.282 175.775 176.117 -0.100 0.000 0.994 561 I CA -0.762 60.393 61.300 -0.241 0.000 1.144 561 I CB 1.882 39.718 38.000 -0.273 0.000 1.314 561 I HN 0.061 nan 8.210 nan 0.000 0.445 562 S N 4.475 120.129 115.700 -0.077 0.000 2.651 562 S HA 0.747 5.218 4.470 0.001 0.000 0.279 562 S C -1.029 173.579 174.600 0.013 0.000 1.148 562 S CA -0.796 57.412 58.200 0.013 0.000 0.837 562 S CB 2.071 65.298 63.200 0.045 0.000 1.138 562 S HN 0.232 nan 8.310 nan 0.000 0.478 563 V N 1.883 121.825 119.914 0.047 0.000 2.370 563 V HA 0.731 4.851 4.120 0.001 0.000 0.283 563 V C -0.028 176.102 176.094 0.059 0.000 1.023 563 V CA -0.406 61.940 62.300 0.078 0.000 0.857 563 V CB 0.809 32.654 31.823 0.036 0.000 0.985 563 V HN 1.044 nan 8.190 nan 0.000 0.443 564 V N 1.683 121.655 119.914 0.097 0.000 3.102 564 V HA 0.850 4.971 4.120 0.001 0.000 0.312 564 V C 0.117 176.325 176.094 0.190 0.000 1.135 564 V CA -0.589 61.744 62.300 0.056 0.000 1.022 564 V CB 1.995 33.696 31.823 -0.203 0.000 1.056 564 V HN 0.845 nan 8.190 nan 0.000 0.436 565 T N -0.550 114.078 114.554 0.122 0.000 2.849 565 T HA 0.471 4.822 4.350 0.001 0.000 0.284 565 T C -1.839 172.869 174.700 0.014 0.000 1.004 565 T CA -1.311 60.786 62.100 -0.006 0.000 1.021 565 T CB 1.080 69.910 68.868 -0.063 0.000 1.013 565 T HN 0.574 nan 8.240 nan 0.000 0.527 566 P HA -0.066 nan 4.420 nan 0.000 0.215 566 P C 1.507 178.825 177.300 0.030 0.000 1.153 566 P CA 1.223 64.337 63.100 0.022 0.000 0.853 566 P CB 0.094 31.771 31.700 -0.038 0.000 0.788 567 K N -0.778 119.618 120.400 -0.006 0.000 2.026 567 K HA -0.168 4.153 4.320 0.001 0.000 0.208 567 K C 2.321 178.931 176.600 0.017 0.000 1.048 567 K CA 1.272 57.560 56.287 0.001 0.000 0.929 567 K CB -0.257 32.233 32.500 -0.016 0.000 0.713 567 K HN -0.111 nan 8.250 nan 0.000 0.439 568 R N 0.621 121.127 120.500 0.009 0.000 2.091 568 R HA -0.155 4.185 4.340 0.001 0.000 0.238 568 R C 1.872 178.170 176.300 -0.004 0.000 1.136 568 R CA 1.867 57.961 56.100 -0.010 0.000 0.959 568 R CB -0.706 29.574 30.300 -0.032 0.000 0.856 568 R HN 0.378 nan 8.270 nan 0.000 0.437 569 H N -0.828 118.199 119.070 -0.072 0.000 2.352 569 H HA -0.062 4.495 4.556 0.002 0.000 0.299 569 H C 1.851 177.151 175.328 -0.047 0.000 1.097 569 H CA 1.822 57.806 56.048 -0.107 0.000 1.311 569 H CB 0.033 29.764 29.762 -0.050 0.000 1.377 569 H HN 0.213 nan 8.280 nan 0.000 0.504 570 I N 0.240 120.882 120.570 0.120 0.000 2.353 570 I HA -0.218 3.953 4.170 0.001 0.000 0.248 570 I C 1.657 177.832 176.117 0.096 0.000 1.119 570 I CA 0.906 62.255 61.300 0.083 0.000 1.417 570 I CB -0.090 37.934 38.000 0.040 0.000 1.078 570 I HN 0.307 nan 8.210 nan 0.000 0.421 571 D N 1.148 121.583 120.400 0.058 0.000 2.123 571 D HA -0.117 4.524 4.640 0.001 0.000 0.200 571 D C 2.225 178.548 176.300 0.038 0.000 0.976 571 D CA 1.363 55.386 54.000 0.038 0.000 0.831 571 D CB -0.225 40.584 40.800 0.015 0.000 0.974 571 D HN 0.460 nan 8.370 nan 0.000 0.469 572 I N -0.879 119.707 120.570 0.027 0.000 2.361 572 I HA -0.124 4.047 4.170 0.001 0.000 0.251 572 I C 1.522 177.687 176.117 0.080 0.000 1.133 572 I CA 0.752 62.061 61.300 0.015 0.000 1.413 572 I CB -0.629 37.321 38.000 -0.084 0.000 1.073 572 I HN -0.100 nan 8.210 nan 0.000 0.424 573 H N 0.000 119.090 119.070 0.034 0.000 2.539 573 H HA 0.000 4.557 4.556 0.001 0.000 0.296 573 H CA 0.000 56.080 56.048 0.054 0.000 1.023 573 H CB 0.000 29.793 29.762 0.052 0.000 1.292 573 H HN 0.000 nan 8.280 nan 0.000 0.496