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 1nkp_1_D DATA FIRST_RESID 499 DATA SEQUENCE MNVKRRTHNV LERQRRNELK RSFFALRDQI PELENNEKAP KVVILKKATA DATA SEQUENCE YILSVQAEEQ KLISEEDLLR KRREQLKHKL EQL 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 499 M HA 0.000 nan 4.480 nan 0.000 0.227 499 M C 0.000 176.307 176.300 0.012 0.000 1.140 499 M CA 0.000 55.303 55.300 0.006 0.000 0.988 499 M CB 0.000 32.603 32.600 0.006 0.000 1.302 500 N N 1.596 120.303 118.700 0.012 0.000 2.149 500 N HA -0.050 4.690 4.740 0.000 0.000 0.188 500 N C 1.508 177.029 175.510 0.018 0.000 1.019 500 N CA 1.827 54.886 53.050 0.015 0.000 0.857 500 N CB 0.156 38.650 38.487 0.011 0.000 0.997 500 N HN 0.168 nan 8.380 nan 0.000 0.426 501 V N 0.773 120.696 119.914 0.014 0.000 2.261 501 V HA -0.238 3.882 4.120 0.000 0.000 0.246 501 V C 2.192 178.300 176.094 0.022 0.000 1.047 501 V CA 1.753 64.062 62.300 0.015 0.000 1.015 501 V CB -0.486 31.343 31.823 0.010 0.000 0.642 501 V HN 0.364 nan 8.190 nan 0.000 0.446 502 K N -0.283 120.128 120.400 0.019 0.000 2.032 502 K HA -0.249 4.071 4.320 0.000 0.000 0.209 502 K C 2.382 179.015 176.600 0.055 0.000 1.048 502 K CA 1.879 58.179 56.287 0.021 0.000 0.927 502 K CB -0.329 32.171 32.500 -0.000 0.000 0.712 502 K HN 0.309 nan 8.250 nan 0.000 0.441 503 R N 1.366 121.900 120.500 0.056 0.000 2.083 503 R HA -0.180 4.160 4.340 0.000 0.000 0.237 503 R C 2.380 178.731 176.300 0.085 0.000 1.137 503 R CA 1.692 57.846 56.100 0.089 0.000 0.951 503 R CB -0.117 30.218 30.300 0.057 0.000 0.851 503 R HN 0.105 nan 8.270 nan 0.000 0.434 504 R N -0.417 120.114 120.500 0.051 0.000 2.066 504 R HA -0.088 4.252 4.340 0.000 0.000 0.232 504 R C 1.865 178.191 176.300 0.043 0.000 1.131 504 R CA 2.063 58.184 56.100 0.035 0.000 0.955 504 R CB -0.309 30.004 30.300 0.022 0.000 0.851 504 R HN 0.238 nan 8.270 nan 0.000 0.432 505 T N -0.079 114.508 114.554 0.055 0.000 2.720 505 T HA -0.203 4.147 4.350 0.000 0.000 0.268 505 T C 1.586 176.347 174.700 0.102 0.000 1.037 505 T CA 1.597 63.732 62.100 0.058 0.000 1.144 505 T CB -0.460 68.436 68.868 0.048 0.000 0.864 505 T HN 0.501 nan 8.240 nan 0.000 0.444 506 H N 1.106 120.176 119.070 -0.001 0.000 2.353 506 H HA -0.044 4.512 4.556 -0.000 0.000 0.300 506 H C 2.155 177.483 175.328 -0.001 0.000 1.090 506 H CA 1.430 57.478 56.048 -0.001 0.000 1.327 506 H CB -0.040 29.722 29.762 -0.000 0.000 1.383 506 H HN 0.452 nan 8.280 nan 0.000 0.508 507 N N -0.274 118.395 118.700 -0.051 0.000 2.120 507 N HA -0.135 4.605 4.740 0.000 0.000 0.188 507 N C 2.023 177.489 175.510 -0.075 0.000 1.024 507 N CA 1.005 53.980 53.050 -0.126 0.000 0.852 507 N CB 0.173 38.621 38.487 -0.065 0.000 1.003 507 N HN 0.066 nan 8.380 nan 0.000 0.424 508 V N 1.740 121.640 119.914 -0.025 0.000 2.307 508 V HA -0.173 3.947 4.120 0.000 0.000 0.245 508 V C 2.220 178.307 176.094 -0.011 0.000 1.045 508 V CA 1.353 63.645 62.300 -0.014 0.000 1.024 508 V CB -0.457 31.367 31.823 0.001 0.000 0.651 508 V HN 0.293 nan 8.190 nan 0.000 0.449 509 L N -0.247 120.981 121.223 0.008 0.000 2.046 509 L HA -0.182 4.158 4.340 0.000 0.000 0.208 509 L C 2.650 179.520 176.870 0.000 0.000 1.077 509 L CA 1.700 56.552 54.840 0.019 0.000 0.747 509 L CB -0.528 41.566 42.059 0.058 0.000 0.896 509 L HN 0.359 nan 8.230 nan 0.000 0.432 510 E N 0.605 120.785 120.200 -0.034 0.000 2.110 510 E HA -0.249 4.101 4.350 0.000 0.000 0.193 510 E C 2.196 178.766 176.600 -0.051 0.000 0.988 510 E CA 1.292 57.653 56.400 -0.064 0.000 0.804 510 E CB -0.052 29.537 29.700 -0.185 0.000 0.745 510 E HN 0.189 nan 8.360 nan 0.000 0.458 511 R N -0.145 120.323 120.500 -0.053 0.000 2.096 511 R HA -0.111 4.229 4.340 0.000 0.000 0.235 511 R C 2.344 178.626 176.300 -0.029 0.000 1.127 511 R CA 1.710 57.786 56.100 -0.040 0.000 0.968 511 R CB -0.066 30.212 30.300 -0.037 0.000 0.861 511 R HN 0.258 nan 8.270 nan 0.000 0.440 512 Q N -0.298 119.488 119.800 -0.023 0.000 2.119 512 Q HA -0.187 4.153 4.340 0.000 0.000 0.201 512 Q C 2.179 178.167 176.000 -0.020 0.000 0.972 512 Q CA 1.573 57.364 55.803 -0.020 0.000 0.847 512 Q CB -0.165 28.565 28.738 -0.012 0.000 0.903 512 Q HN 0.317 nan 8.270 nan 0.000 0.433 513 R N 1.154 121.645 120.500 -0.014 0.000 2.083 513 R HA -0.149 4.191 4.340 0.000 0.000 0.237 513 R C 2.120 178.414 176.300 -0.010 0.000 1.137 513 R CA 1.443 57.537 56.100 -0.009 0.000 0.951 513 R CB -0.011 30.289 30.300 0.001 0.000 0.851 513 R HN 0.126 nan 8.270 nan 0.000 0.434 514 R N 0.093 120.586 120.500 -0.012 0.000 2.081 514 R HA -0.090 4.250 4.340 0.000 0.000 0.235 514 R C 2.099 178.385 176.300 -0.023 0.000 1.131 514 R CA 2.035 58.132 56.100 -0.006 0.000 0.960 514 R CB -0.450 29.842 30.300 -0.014 0.000 0.856 514 R HN 0.500 nan 8.270 nan 0.000 0.436 515 N N 0.273 118.948 118.700 -0.042 0.000 2.244 515 N HA -0.176 4.564 4.740 0.000 0.000 0.183 515 N C 1.763 177.216 175.510 -0.094 0.000 1.016 515 N CA 0.679 53.685 53.050 -0.073 0.000 0.866 515 N CB 0.051 38.502 38.487 -0.058 0.000 0.980 515 N HN 0.317 nan 8.380 nan 0.000 0.430 516 E N 0.680 120.843 120.200 -0.062 0.000 2.107 516 E HA -0.147 4.202 4.350 0.000 0.000 0.191 516 E C 1.820 178.380 176.600 -0.066 0.000 0.982 516 E CA 0.569 56.931 56.400 -0.063 0.000 0.809 516 E CB 0.114 29.790 29.700 -0.041 0.000 0.756 516 E HN 0.168 nan 8.360 nan 0.000 0.459 517 L N 1.680 122.886 121.223 -0.029 0.000 2.093 517 L HA -0.134 4.206 4.340 0.000 0.000 0.208 517 L C 2.343 179.272 176.870 0.100 0.000 1.085 517 L CA 1.748 56.600 54.840 0.021 0.000 0.755 517 L CB -0.457 41.660 42.059 0.096 0.000 0.904 517 L HN 0.024 nan 8.230 nan 0.000 0.435 518 K N -0.827 119.563 120.400 -0.017 0.000 2.057 518 K HA -0.178 4.142 4.320 0.000 0.000 0.207 518 K C 2.239 178.485 176.600 -0.590 0.000 1.049 518 K CA 1.322 57.474 56.287 -0.225 0.000 0.931 518 K CB -0.043 32.245 32.500 -0.354 0.000 0.714 518 K HN 0.248 nan 8.250 nan 0.000 0.440 519 R N -0.042 120.200 120.500 -0.431 0.000 2.092 519 R HA -0.037 4.303 4.340 0.000 0.000 0.231 519 R C 2.436 178.672 176.300 -0.107 0.000 1.119 519 R CA 1.470 57.365 56.100 -0.341 0.000 0.970 519 R CB -0.144 30.052 30.300 -0.172 0.000 0.864 519 R HN 0.147 nan 8.270 nan 0.000 0.440 520 S N 0.559 116.211 115.700 -0.080 0.000 2.368 520 S HA -0.077 4.393 4.470 0.000 0.000 0.224 520 S C 1.605 176.197 174.600 -0.012 0.000 1.029 520 S CA 1.120 59.280 58.200 -0.066 0.000 0.988 520 S CB -0.234 62.877 63.200 -0.147 0.000 0.838 520 S HN 0.199 nan 8.310 nan 0.000 0.462 521 F N 0.878 120.845 119.950 0.028 0.000 2.134 521 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 521 F C 1.995 177.967 175.800 0.287 0.000 1.097 521 F CA 1.042 59.125 58.000 0.138 0.000 1.264 521 F CB -0.377 38.722 39.000 0.166 0.000 1.001 521 F HN 0.154 nan 8.300 nan 0.000 0.479 522 F N 0.156 120.220 119.950 0.190 0.000 2.095 522 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 522 F C 2.545 178.380 175.800 0.058 0.000 1.104 522 F CA 0.765 58.824 58.000 0.099 0.000 1.232 522 F CB -1.741 37.299 39.000 0.068 0.000 0.987 522 F HN -0.060 nan 8.300 nan 0.000 0.475 523 A N -0.094 122.873 122.820 0.246 0.000 1.902 523 A HA -0.158 4.162 4.320 0.000 0.000 0.217 523 A C 2.209 179.844 177.584 0.085 0.000 1.181 523 A CA 1.581 53.692 52.037 0.123 0.000 0.623 523 A CB -1.108 17.935 19.000 0.071 0.000 0.818 523 A HN 0.327 nan 8.150 nan 0.000 0.443 524 L N -0.028 121.248 121.223 0.087 0.000 2.027 524 L HA -0.090 4.250 4.340 0.000 0.000 0.206 524 L C 2.460 179.367 176.870 0.063 0.000 1.074 524 L CA 2.401 57.276 54.840 0.059 0.000 0.745 524 L CB -0.707 41.374 42.059 0.037 0.000 0.898 524 L HN 0.487 nan 8.230 nan 0.000 0.433 525 R N -0.347 120.217 120.500 0.106 0.000 2.103 525 R HA -0.237 4.103 4.340 0.000 0.000 0.242 525 R C 1.696 177.995 176.300 -0.001 0.000 1.142 525 R CA 2.299 58.433 56.100 0.057 0.000 0.960 525 R CB -0.571 29.767 30.300 0.064 0.000 0.858 525 R HN 0.442 nan 8.270 nan 0.000 0.439 526 D N -0.149 120.258 120.400 0.011 0.000 2.350 526 D HA -0.101 4.539 4.640 0.000 0.000 0.216 526 D C 1.218 177.497 176.300 -0.035 0.000 0.968 526 D CA 0.735 54.726 54.000 -0.015 0.000 0.894 526 D CB 0.231 41.036 40.800 0.008 0.000 0.909 526 D HN 0.236 nan 8.370 nan 0.000 0.520 527 Q N -0.334 119.444 119.800 -0.037 0.000 2.282 527 Q HA 0.219 4.559 4.340 0.000 0.000 0.206 527 Q C 0.047 175.934 176.000 -0.189 0.000 0.878 527 Q CA 0.037 55.802 55.803 -0.063 0.000 0.944 527 Q CB 1.054 29.789 28.738 -0.005 0.000 1.100 527 Q HN 0.372 nan 8.270 nan 0.000 0.509 528 I N 3.969 124.411 120.570 -0.212 0.000 2.307 528 I HA 0.093 4.263 4.170 0.000 0.000 0.287 528 I C -1.259 174.666 176.117 -0.320 0.000 1.054 528 I CA -1.667 59.407 61.300 -0.377 0.000 1.218 528 I CB 1.287 39.169 38.000 -0.196 0.000 1.398 528 I HN -0.142 nan 8.210 nan 0.000 0.475 529 P HA -0.264 nan 4.420 nan 0.000 0.216 529 P C 1.274 178.490 177.300 -0.139 0.000 1.154 529 P CA 1.470 64.440 63.100 -0.217 0.000 0.865 529 P CB 0.297 31.886 31.700 -0.186 0.000 0.789 530 E N -0.171 119.943 120.200 -0.143 0.000 2.171 530 E HA -0.162 4.188 4.350 0.000 0.000 0.197 530 E C 1.764 178.328 176.600 -0.060 0.000 0.997 530 E CA 0.859 57.218 56.400 -0.070 0.000 0.810 530 E CB -0.346 29.328 29.700 -0.043 0.000 0.738 530 E HN 0.288 nan 8.360 nan 0.000 0.467 531 L N 0.555 121.732 121.223 -0.076 0.000 2.612 531 L HA 0.016 4.356 4.340 0.000 0.000 0.230 531 L C 1.890 178.724 176.870 -0.060 0.000 1.140 531 L CA -0.226 54.578 54.840 -0.059 0.000 0.896 531 L CB 0.009 42.035 42.059 -0.055 0.000 1.065 531 L HN 0.036 nan 8.230 nan 0.000 0.447 532 E N 1.368 121.531 120.200 -0.062 0.000 2.023 532 E HA -0.166 4.184 4.350 0.000 0.000 0.196 532 E C 0.987 177.560 176.600 -0.045 0.000 1.003 532 E CA 1.300 57.668 56.400 -0.054 0.000 0.809 532 E CB 0.112 29.782 29.700 -0.049 0.000 0.755 532 E HN 0.267 nan 8.360 nan 0.000 0.449 533 N N 1.471 120.148 118.700 -0.038 0.000 3.052 533 N HA 0.023 4.763 4.740 0.000 0.000 0.302 533 N C -0.986 174.504 175.510 -0.034 0.000 1.332 533 N CA 0.001 53.031 53.050 -0.033 0.000 1.129 533 N CB -0.369 38.103 38.487 -0.025 0.000 1.436 533 N HN 0.081 nan 8.380 nan 0.000 0.536 534 N N 0.535 119.210 118.700 -0.042 0.000 2.444 534 N HA 0.050 4.790 4.740 0.000 0.000 0.262 534 N C 0.961 176.442 175.510 -0.048 0.000 0.974 534 N CA -0.314 52.710 53.050 -0.043 0.000 0.933 534 N CB 1.258 39.716 38.487 -0.047 0.000 1.137 534 N HN 0.100 nan 8.380 nan 0.000 0.498 535 E N 2.705 122.881 120.200 -0.041 0.000 2.058 535 E HA -0.102 4.248 4.350 0.000 0.000 0.194 535 E C -0.387 176.181 176.600 -0.053 0.000 0.997 535 E CA 1.306 57.681 56.400 -0.043 0.000 0.801 535 E CB 0.282 29.962 29.700 -0.033 0.000 0.746 535 E HN 0.545 nan 8.360 nan 0.000 0.450 536 K N -1.530 118.839 120.400 -0.052 0.000 2.527 536 K HA 0.578 4.898 4.320 0.000 0.000 0.260 536 K C -1.618 174.948 176.600 -0.056 0.000 0.937 536 K CA -0.478 55.773 56.287 -0.060 0.000 0.826 536 K CB 2.306 34.777 32.500 -0.049 0.000 1.359 536 K HN -0.050 nan 8.250 nan 0.000 0.434 537 A N 2.981 125.761 122.820 -0.067 0.000 2.702 537 A HA 0.468 4.787 4.320 0.000 0.000 0.305 537 A C -2.659 174.892 177.584 -0.054 0.000 1.213 537 A CA -1.438 50.569 52.037 -0.050 0.000 0.745 537 A CB 0.252 19.225 19.000 -0.045 0.000 1.161 537 A HN 0.350 nan 8.150 nan 0.000 0.445 538 P HA 0.090 nan 4.420 nan 0.000 0.270 538 P C 0.808 178.045 177.300 -0.105 0.000 1.227 538 P CA -0.122 62.931 63.100 -0.078 0.000 0.788 538 P CB 0.723 32.390 31.700 -0.055 0.000 0.926 539 K N 0.516 120.782 120.400 -0.224 0.000 2.063 539 K HA -0.122 4.198 4.320 0.000 0.000 0.208 539 K C 1.775 178.359 176.600 -0.027 0.000 1.048 539 K CA 1.126 57.196 56.287 -0.362 0.000 0.928 539 K CB -0.820 31.237 32.500 -0.738 0.000 0.713 539 K HN 0.150 nan 8.250 nan 0.000 0.442 540 V N 1.220 121.123 119.914 -0.019 0.000 2.490 540 V HA -0.201 3.919 4.120 0.000 0.000 0.250 540 V C 2.038 178.163 176.094 0.052 0.000 1.061 540 V CA 1.475 63.799 62.300 0.040 0.000 1.064 540 V CB -0.018 31.816 31.823 0.018 0.000 0.670 540 V HN 0.103 nan 8.190 nan 0.000 0.461 541 V N -0.042 119.890 119.914 0.029 0.000 2.358 541 V HA -0.214 3.906 4.120 0.000 0.000 0.246 541 V C 2.212 178.341 176.094 0.059 0.000 1.047 541 V CA 2.323 64.642 62.300 0.032 0.000 1.035 541 V CB -0.450 31.378 31.823 0.009 0.000 0.658 541 V HN 0.496 nan 8.190 nan 0.000 0.452 542 I N -0.386 120.236 120.570 0.087 0.000 2.226 542 I HA -0.266 3.904 4.170 0.000 0.000 0.245 542 I C 2.325 178.532 176.117 0.150 0.000 1.100 542 I CA 1.614 62.996 61.300 0.137 0.000 1.374 542 I CB -0.333 37.817 38.000 0.250 0.000 1.057 542 I HN 0.251 nan 8.210 nan 0.000 0.413 543 L N 0.349 121.680 121.223 0.180 0.000 2.017 543 L HA -0.218 4.122 4.340 0.000 0.000 0.208 543 L C 2.569 179.496 176.870 0.094 0.000 1.073 543 L CA 1.584 56.509 54.840 0.142 0.000 0.745 543 L CB -0.558 41.596 42.059 0.158 0.000 0.894 543 L HN 0.154 nan 8.230 nan 0.000 0.432 544 K N 0.123 120.572 120.400 0.081 0.000 2.057 544 K HA -0.157 4.163 4.320 0.000 0.000 0.207 544 K C 2.092 178.731 176.600 0.065 0.000 1.049 544 K CA 1.260 57.585 56.287 0.062 0.000 0.931 544 K CB -0.016 32.514 32.500 0.049 0.000 0.714 544 K HN 0.236 nan 8.250 nan 0.000 0.440 545 K N 0.061 120.500 120.400 0.066 0.000 2.296 545 K HA 0.021 4.341 4.320 0.000 0.000 0.200 545 K C 2.027 178.686 176.600 0.098 0.000 1.048 545 K CA 0.745 57.073 56.287 0.068 0.000 0.966 545 K CB 0.155 32.679 32.500 0.040 0.000 0.754 545 K HN 0.097 nan 8.250 nan 0.000 0.466 546 A N 0.967 123.846 122.820 0.097 0.000 1.897 546 A HA -0.089 4.231 4.320 0.000 0.000 0.215 546 A C 2.152 179.817 177.584 0.136 0.000 1.181 546 A CA 1.545 53.656 52.037 0.124 0.000 0.620 546 A CB -0.668 18.387 19.000 0.092 0.000 0.821 546 A HN 0.152 nan 8.150 nan 0.000 0.443 547 T N 0.457 115.067 114.554 0.093 0.000 2.708 547 T HA -0.020 4.330 4.350 0.000 0.000 0.266 547 T C 2.247 176.989 174.700 0.069 0.000 1.037 547 T CA 1.598 63.739 62.100 0.069 0.000 1.146 547 T CB -0.461 68.438 68.868 0.051 0.000 0.865 547 T HN 0.562 nan 8.240 nan 0.000 0.435 548 A N 0.453 123.322 122.820 0.082 0.000 1.933 548 A HA -0.105 4.215 4.320 0.000 0.000 0.218 548 A C 2.112 179.758 177.584 0.103 0.000 1.175 548 A CA 1.503 53.586 52.037 0.076 0.000 0.628 548 A CB -0.958 18.087 19.000 0.076 0.000 0.814 548 A HN 0.580 nan 8.150 nan 0.000 0.444 549 Y N 0.352 120.659 120.300 0.012 0.000 2.200 549 Y HA -0.126 4.424 4.550 0.000 0.000 0.290 549 Y C 1.976 177.880 175.900 0.008 0.000 1.137 549 Y CA 1.423 59.529 58.100 0.010 0.000 1.163 549 Y CB -0.272 38.195 38.460 0.012 0.000 0.988 549 Y HN 0.268 nan 8.280 nan 0.000 0.518 550 I N -0.830 119.727 120.570 -0.021 0.000 2.179 550 I HA -0.326 3.844 4.170 0.000 0.000 0.242 550 I C 2.042 178.086 176.117 -0.121 0.000 1.088 550 I CA 1.068 62.305 61.300 -0.105 0.000 1.357 550 I CB -0.429 37.568 38.000 -0.005 0.000 1.051 550 I HN 0.207 nan 8.210 nan 0.000 0.409 551 L N 0.593 121.779 121.223 -0.061 0.000 2.079 551 L HA -0.220 4.120 4.340 0.000 0.000 0.210 551 L C 2.817 179.638 176.870 -0.082 0.000 1.081 551 L CA 2.158 56.967 54.840 -0.052 0.000 0.752 551 L CB -0.930 41.118 42.059 -0.018 0.000 0.896 551 L HN 0.364 nan 8.230 nan 0.000 0.433 552 S N -0.986 114.647 115.700 -0.112 0.000 2.387 552 S HA -0.115 4.355 4.470 0.000 0.000 0.226 552 S C 1.960 176.446 174.600 -0.191 0.000 1.026 552 S CA 1.082 59.208 58.200 -0.124 0.000 0.972 552 S CB -0.923 62.225 63.200 -0.085 0.000 0.814 552 S HN 0.293 nan 8.310 nan 0.000 0.477 553 V N -0.383 119.336 119.914 -0.325 0.000 2.719 553 V HA 0.005 4.125 4.120 0.000 0.000 0.252 553 V C 2.354 178.355 176.094 -0.156 0.000 1.065 553 V CA 1.363 63.492 62.300 -0.285 0.000 1.086 553 V CB -1.253 30.327 31.823 -0.406 0.000 0.700 553 V HN 0.455 nan 8.190 nan 0.000 0.467 554 Q N 1.049 120.771 119.800 -0.129 0.000 2.123 554 Q HA 0.064 4.404 4.340 0.000 0.000 0.199 554 Q C 2.479 178.443 176.000 -0.061 0.000 0.966 554 Q CA 1.684 57.440 55.803 -0.079 0.000 0.845 554 Q CB -0.383 28.317 28.738 -0.062 0.000 0.907 554 Q HN 0.748 nan 8.270 nan 0.000 0.439 555 A N 1.198 123.980 122.820 -0.063 0.000 1.930 555 A HA -0.222 4.098 4.320 0.000 0.000 0.217 555 A C 1.937 179.496 177.584 -0.042 0.000 1.175 555 A CA 1.361 53.371 52.037 -0.045 0.000 0.627 555 A CB -0.413 18.563 19.000 -0.039 0.000 0.815 555 A HN 0.377 nan 8.150 nan 0.000 0.443 556 E N -0.171 119.996 120.200 -0.055 0.000 2.051 556 E HA -0.268 4.082 4.350 0.000 0.000 0.192 556 E C 2.016 178.594 176.600 -0.036 0.000 0.991 556 E CA 1.432 57.806 56.400 -0.044 0.000 0.799 556 E CB -0.173 29.493 29.700 -0.056 0.000 0.748 556 E HN 0.757 nan 8.360 nan 0.000 0.449 557 E N -0.051 120.122 120.200 -0.044 0.000 2.070 557 E HA -0.269 4.081 4.350 0.000 0.000 0.197 557 E C 2.226 178.811 176.600 -0.025 0.000 1.004 557 E CA 1.458 57.839 56.400 -0.033 0.000 0.805 557 E CB 0.065 29.743 29.700 -0.036 0.000 0.744 557 E HN 0.248 nan 8.360 nan 0.000 0.451 558 Q N 0.480 120.265 119.800 -0.026 0.000 2.061 558 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 558 Q C 2.170 178.160 176.000 -0.016 0.000 0.984 558 Q CA 1.549 57.340 55.803 -0.019 0.000 0.846 558 Q CB -0.358 28.369 28.738 -0.020 0.000 0.902 558 Q HN 0.300 nan 8.270 nan 0.000 0.421 559 K N 0.696 121.086 120.400 -0.017 0.000 2.097 559 K HA -0.108 4.212 4.320 0.000 0.000 0.206 559 K C 2.144 178.738 176.600 -0.010 0.000 1.049 559 K CA 0.806 57.085 56.287 -0.013 0.000 0.933 559 K CB -0.024 32.469 32.500 -0.013 0.000 0.717 559 K HN 0.133 nan 8.250 nan 0.000 0.442 560 L N 0.578 121.793 121.223 -0.012 0.000 2.179 560 L HA -0.077 4.263 4.340 0.000 0.000 0.208 560 L C 2.313 179.178 176.870 -0.008 0.000 1.096 560 L CA 0.562 55.396 54.840 -0.009 0.000 0.779 560 L CB -0.240 41.813 42.059 -0.010 0.000 0.922 560 L HN 0.176 nan 8.230 nan 0.000 0.443 561 I N -0.618 119.946 120.570 -0.010 0.000 2.226 561 I HA -0.254 3.916 4.170 0.000 0.000 0.245 561 I C 2.555 178.668 176.117 -0.007 0.000 1.100 561 I CA 1.154 62.448 61.300 -0.009 0.000 1.374 561 I CB -0.164 37.829 38.000 -0.010 0.000 1.057 561 I HN 0.177 nan 8.210 nan 0.000 0.413 562 S N 0.045 115.740 115.700 -0.008 0.000 2.368 562 S HA -0.222 4.248 4.470 0.000 0.000 0.224 562 S C 1.914 176.511 174.600 -0.005 0.000 1.029 562 S CA 1.346 59.542 58.200 -0.007 0.000 0.988 562 S CB -0.252 62.944 63.200 -0.007 0.000 0.838 562 S HN 0.462 nan 8.310 nan 0.000 0.462 563 E N 1.272 121.469 120.200 -0.005 0.000 2.077 563 E HA -0.225 4.125 4.350 0.000 0.000 0.193 563 E C 2.094 178.693 176.600 -0.003 0.000 0.989 563 E CA 1.245 57.644 56.400 -0.003 0.000 0.800 563 E CB -0.127 29.571 29.700 -0.003 0.000 0.746 563 E HN 0.614 nan 8.360 nan 0.000 0.452 564 E N 0.480 120.679 120.200 -0.003 0.000 2.110 564 E HA -0.250 4.100 4.350 0.000 0.000 0.193 564 E C 1.978 178.576 176.600 -0.003 0.000 0.988 564 E CA 1.430 57.828 56.400 -0.002 0.000 0.804 564 E CB -0.180 29.518 29.700 -0.003 0.000 0.745 564 E HN 0.350 nan 8.360 nan 0.000 0.458 565 D N 0.072 120.470 120.400 -0.004 0.000 2.104 565 D HA -0.188 4.452 4.640 0.000 0.000 0.194 565 D C 2.022 178.320 176.300 -0.004 0.000 0.994 565 D CA 1.016 55.013 54.000 -0.004 0.000 0.830 565 D CB 0.101 40.898 40.800 -0.005 0.000 0.959 565 D HN 0.201 nan 8.370 nan 0.000 0.452 566 L N 0.867 122.088 121.223 -0.003 0.000 2.083 566 L HA -0.113 4.227 4.340 0.000 0.000 0.209 566 L C 2.637 179.506 176.870 -0.001 0.000 1.083 566 L CA 0.909 55.747 54.840 -0.002 0.000 0.752 566 L CB -0.827 41.231 42.059 -0.002 0.000 0.899 566 L HN 0.166 nan 8.230 nan 0.000 0.433 567 L N -1.296 119.927 121.223 0.000 0.000 2.056 567 L HA -0.187 4.153 4.340 0.000 0.000 0.207 567 L C 2.755 179.626 176.870 0.002 0.000 1.078 567 L CA 1.092 55.933 54.840 0.002 0.000 0.749 567 L CB -0.398 41.662 42.059 0.002 0.000 0.901 567 L HN 0.206 nan 8.230 nan 0.000 0.433 568 R N -0.018 120.483 120.500 0.001 0.000 2.081 568 R HA -0.153 4.187 4.340 0.000 0.000 0.235 568 R C 2.326 178.627 176.300 0.001 0.000 1.131 568 R CA 1.162 57.263 56.100 0.001 0.000 0.960 568 R CB -0.197 30.102 30.300 -0.001 0.000 0.856 568 R HN 0.320 nan 8.270 nan 0.000 0.436 569 K N 0.186 120.585 120.400 -0.002 0.000 2.009 569 K HA -0.140 4.180 4.320 0.000 0.000 0.210 569 K C 2.243 178.844 176.600 0.001 0.000 1.049 569 K CA 0.973 57.258 56.287 -0.004 0.000 0.929 569 K CB -0.130 32.366 32.500 -0.006 0.000 0.714 569 K HN -0.009 nan 8.250 nan 0.000 0.440 570 R N 1.407 121.910 120.500 0.004 0.000 2.105 570 R HA -0.126 4.214 4.340 0.000 0.000 0.239 570 R C 2.110 178.419 176.300 0.015 0.000 1.135 570 R CA 1.387 57.493 56.100 0.009 0.000 0.967 570 R CB -0.255 30.049 30.300 0.008 0.000 0.861 570 R HN 0.179 nan 8.270 nan 0.000 0.442 571 R N 0.648 121.156 120.500 0.012 0.000 2.092 571 R HA -0.106 4.234 4.340 0.000 0.000 0.231 571 R C 1.872 178.186 176.300 0.023 0.000 1.119 571 R CA 1.627 57.736 56.100 0.015 0.000 0.970 571 R CB 0.021 30.328 30.300 0.011 0.000 0.864 571 R HN 0.346 nan 8.270 nan 0.000 0.440 572 E N 0.177 120.388 120.200 0.019 0.000 2.072 572 E HA -0.225 4.125 4.350 0.000 0.000 0.191 572 E C 2.153 178.783 176.600 0.050 0.000 0.985 572 E CA 1.270 57.685 56.400 0.024 0.000 0.801 572 E CB -0.052 29.648 29.700 0.001 0.000 0.750 572 E HN 0.474 nan 8.360 nan 0.000 0.452 573 Q N 0.535 120.359 119.800 0.040 0.000 2.084 573 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 573 Q C 2.362 178.418 176.000 0.093 0.000 0.978 573 Q CA 1.053 56.896 55.803 0.068 0.000 0.844 573 Q CB -0.116 28.645 28.738 0.039 0.000 0.898 573 Q HN 0.312 nan 8.270 nan 0.000 0.426 574 L N 0.504 121.762 121.223 0.057 0.000 2.027 574 L HA -0.193 4.147 4.340 0.000 0.000 0.206 574 L C 2.376 179.272 176.870 0.043 0.000 1.074 574 L CA 1.245 56.110 54.840 0.042 0.000 0.745 574 L CB -0.337 41.737 42.059 0.025 0.000 0.898 574 L HN 0.132 nan 8.230 nan 0.000 0.433 575 K N -0.910 119.521 120.400 0.051 0.000 2.032 575 K HA -0.266 4.054 4.320 0.000 0.000 0.209 575 K C 2.154 178.790 176.600 0.060 0.000 1.048 575 K CA 1.777 58.091 56.287 0.045 0.000 0.927 575 K CB -0.360 32.168 32.500 0.047 0.000 0.712 575 K HN 0.256 nan 8.250 nan 0.000 0.441 576 H N 1.507 120.577 119.070 -0.000 0.000 2.319 576 H HA -0.153 4.403 4.556 0.000 0.000 0.297 576 H C 2.049 177.377 175.328 -0.000 0.000 1.097 576 H CA 2.278 58.326 56.048 -0.000 0.000 1.285 576 H CB 0.026 29.788 29.762 -0.000 0.000 1.368 576 H HN 0.062 nan 8.280 nan 0.000 0.495 577 K N -0.010 120.367 120.400 -0.039 0.000 2.063 577 K HA -0.141 4.179 4.320 0.000 0.000 0.208 577 K C 2.306 178.847 176.600 -0.099 0.000 1.048 577 K CA 1.683 57.916 56.287 -0.090 0.000 0.928 577 K CB -0.203 32.295 32.500 -0.004 0.000 0.713 577 K HN 0.365 nan 8.250 nan 0.000 0.442 578 L N 1.071 122.261 121.223 -0.056 0.000 2.017 578 L HA -0.198 4.142 4.340 0.000 0.000 0.208 578 L C 2.476 179.309 176.870 -0.062 0.000 1.073 578 L CA 1.826 56.639 54.840 -0.045 0.000 0.745 578 L CB -0.560 41.487 42.059 -0.020 0.000 0.894 578 L HN 0.397 nan 8.230 nan 0.000 0.432 579 E N -0.623 119.532 120.200 -0.075 0.000 2.268 579 E HA -0.277 4.073 4.350 0.000 0.000 0.195 579 E C 2.025 178.562 176.600 -0.105 0.000 0.995 579 E CA 0.724 57.081 56.400 -0.071 0.000 0.836 579 E CB -0.165 29.506 29.700 -0.049 0.000 0.763 579 E HN 0.373 nan 8.360 nan 0.000 0.491 580 Q N 0.898 120.592 119.800 -0.177 0.000 2.123 580 Q HA 0.075 4.415 4.340 0.000 0.000 0.199 580 Q C 0.890 176.831 176.000 -0.098 0.000 0.966 580 Q CA 0.745 56.442 55.803 -0.177 0.000 0.845 580 Q CB 0.039 28.614 28.738 -0.271 0.000 0.907 580 Q HN 0.292 nan 8.270 nan 0.000 0.439 581 L N 0.000 121.175 121.223 -0.080 0.000 2.949 581 L HA 0.000 4.340 4.340 0.000 0.000 0.249 581 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 581 L CB 0.000 42.035 42.059 -0.039 0.000 0.961 581 L HN 0.000 nan 8.230 nan 0.000 0.502