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 1bos_1_J DATA FIRST_RESID 2501 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 2501 T HA 0.000 nan 4.350 nan 0.000 0.000 2501 T C 0.000 174.689 174.700 -0.018 0.000 0.000 2501 T CA 0.000 62.093 62.100 -0.012 0.000 0.000 2501 T CB 0.000 68.862 68.868 -0.011 0.000 0.000 2502 P HA 0.339 nan 4.420 nan 0.000 0.271 2502 P C -0.698 176.579 177.300 -0.038 0.000 1.218 2502 P CA -0.277 62.808 63.100 -0.024 0.000 0.780 2502 P CB 0.556 32.246 31.700 -0.017 0.000 0.901 2503 D N 0.521 120.896 120.400 -0.043 0.000 2.423 2503 D HA 0.004 4.645 4.640 0.000 0.000 0.238 2503 D C 0.922 177.184 176.300 -0.064 0.000 1.142 2503 D CA -0.067 53.897 54.000 -0.060 0.000 0.884 2503 D CB 0.557 41.324 40.800 -0.056 0.000 1.199 2503 D HN 0.391 nan 8.370 nan 0.000 0.438 2504 c N 1.821 120.367 118.600 -0.089 0.000 2.485 2504 c HA 0.375 4.945 4.570 0.000 0.000 0.445 2504 c C -0.223 173.808 174.090 -0.098 0.000 1.404 2504 c CA 0.324 56.599 56.329 -0.089 0.000 2.577 2504 c CB 0.035 42.478 42.510 -0.110 0.000 2.780 2504 c HN 0.497 nan 8.230 nan 0.000 0.574 2505 V N 0.127 119.963 119.914 -0.130 0.000 3.049 2505 V HA 0.717 4.837 4.120 0.000 0.000 0.309 2505 V C -0.843 175.172 176.094 -0.133 0.000 1.148 2505 V CA -0.137 62.090 62.300 -0.122 0.000 0.990 2505 V CB 1.149 32.889 31.823 -0.138 0.000 1.039 2505 V HN 0.324 nan 8.190 nan 0.000 0.430 2506 T N 1.610 116.101 114.554 -0.104 0.000 2.886 2506 T HA 0.951 5.301 4.350 0.000 0.000 0.292 2506 T C 0.096 174.746 174.700 -0.083 0.000 1.012 2506 T CA 0.114 62.154 62.100 -0.099 0.000 0.982 2506 T CB 1.522 70.344 68.868 -0.076 0.000 1.018 2506 T HN 1.743 nan 8.240 nan 0.000 0.451 2507 G N 1.841 110.592 108.800 -0.081 0.000 2.317 2507 G HA2 0.387 4.347 3.960 0.000 0.000 0.293 2507 G HA3 0.387 4.347 3.960 0.000 0.000 0.293 2507 G C -1.911 172.957 174.900 -0.053 0.000 1.287 2507 G CA -0.955 44.109 45.100 -0.060 0.000 0.850 2507 G HN 0.607 nan 8.290 nan 0.000 0.515 2508 K N -0.288 120.091 120.400 -0.036 0.000 2.118 2508 K HA 0.545 4.865 4.320 0.000 0.000 0.264 2508 K C -0.032 176.548 176.600 -0.033 0.000 1.000 2508 K CA -0.629 55.647 56.287 -0.018 0.000 0.929 2508 K CB 2.242 34.741 32.500 -0.002 0.000 1.021 2508 K HN 0.234 nan 8.250 nan 0.000 0.463 2509 V N 3.078 122.983 119.914 -0.015 0.000 2.446 2509 V HA -0.048 4.072 4.120 0.000 0.000 0.276 2509 V C 1.516 177.591 176.094 -0.033 0.000 1.030 2509 V CA 0.523 62.803 62.300 -0.035 0.000 1.033 2509 V CB 0.560 32.396 31.823 0.021 0.000 0.993 2509 V HN 0.830 nan 8.190 nan 0.000 0.477 2510 E N 3.616 123.762 120.200 -0.090 0.000 2.046 2510 E HA -0.023 4.327 4.350 0.000 0.000 0.190 2510 E C -0.232 176.415 176.600 0.078 0.000 0.982 2510 E CA 1.234 57.618 56.400 -0.027 0.000 0.800 2510 E CB 0.309 29.973 29.700 -0.060 0.000 0.756 2510 E HN 0.840 nan 8.360 nan 0.000 0.449 2511 Y N -2.245 118.056 120.300 0.002 0.000 2.624 2511 Y HA 0.479 5.029 4.550 -0.001 0.000 0.334 2511 Y C -0.852 175.030 175.900 -0.030 0.000 1.155 2511 Y CA -1.324 56.773 58.100 -0.005 0.000 1.046 2511 Y CB 0.888 39.339 38.460 -0.014 0.000 1.316 2511 Y HN -0.192 nan 8.280 nan 0.000 0.457 2512 T N -0.330 114.325 114.554 0.168 0.000 2.924 2512 T HA 0.706 5.057 4.350 0.000 0.000 0.291 2512 T C -1.302 173.353 174.700 -0.076 0.000 1.045 2512 T CA -0.996 61.063 62.100 -0.069 0.000 1.015 2512 T CB 2.395 71.214 68.868 -0.082 0.000 1.103 2512 T HN 0.919 nan 8.240 nan 0.000 0.496 2513 K N 0.974 121.177 120.400 -0.329 0.000 2.513 2513 K HA 0.392 4.712 4.320 0.000 0.000 0.251 2513 K C -2.000 174.458 176.600 -0.237 0.000 0.939 2513 K CA -0.876 55.322 56.287 -0.148 0.000 0.793 2513 K CB 2.244 34.735 32.500 -0.016 0.000 1.241 2513 K HN 0.760 nan 8.250 nan 0.000 0.431 2514 Y N 3.539 123.796 120.300 -0.072 0.000 2.313 2514 Y HA 0.312 4.862 4.550 0.000 0.000 0.332 2514 Y C -0.360 175.562 175.900 0.036 0.000 1.071 2514 Y CA 0.003 58.153 58.100 0.083 0.000 1.169 2514 Y CB 0.873 39.414 38.460 0.135 0.000 1.192 2514 Y HN 0.598 nan 8.280 nan 0.000 0.487 2515 N N 3.469 122.024 118.700 -0.241 0.000 2.472 2515 N HA 0.061 4.801 4.740 0.000 0.000 0.289 2515 N C 0.212 175.696 175.510 -0.043 0.000 1.156 2515 N CA -0.396 52.595 53.050 -0.099 0.000 0.940 2515 N CB 1.346 39.763 38.487 -0.117 0.000 1.200 2515 N HN 0.798 nan 8.380 nan 0.000 0.511 2516 D N -0.342 120.066 120.400 0.013 0.000 2.263 2516 D HA -0.149 4.492 4.640 0.000 0.000 0.208 2516 D C 0.169 176.495 176.300 0.045 0.000 0.971 2516 D CA 1.083 55.113 54.000 0.051 0.000 0.867 2516 D CB 0.140 40.958 40.800 0.031 0.000 0.929 2516 D HN 0.547 nan 8.370 nan 0.000 0.492 2517 D N -1.125 119.279 120.400 0.006 0.000 2.427 2517 D HA 0.012 4.653 4.640 0.000 0.000 0.224 2517 D C -0.123 176.216 176.300 0.065 0.000 1.157 2517 D CA -0.101 53.922 54.000 0.037 0.000 0.828 2517 D CB -0.182 40.625 40.800 0.012 0.000 0.974 2517 D HN 0.033 nan 8.370 nan 0.000 0.498 2518 D N 0.152 120.536 120.400 -0.026 0.000 3.059 2518 D HA -0.171 4.469 4.640 0.000 0.000 0.220 2518 D C 0.270 176.487 176.300 -0.138 0.000 1.169 2518 D CA 1.489 55.389 54.000 -0.166 0.000 0.902 2518 D CB -1.995 38.881 40.800 0.126 0.000 1.116 2518 D HN 0.590 nan 8.370 nan 0.000 0.417 2519 T N -2.556 111.954 114.554 -0.074 0.000 2.810 2519 T HA 0.585 4.935 4.350 0.000 0.000 0.277 2519 T C -0.092 174.606 174.700 -0.003 0.000 0.973 2519 T CA -0.762 61.381 62.100 0.071 0.000 0.949 2519 T CB 1.807 70.778 68.868 0.171 0.000 1.075 2519 T HN 0.041 nan 8.240 nan 0.000 0.537 2520 F N 0.137 120.065 119.950 -0.037 0.000 2.557 2520 F HA 0.527 5.056 4.527 0.003 0.000 0.316 2520 F C -0.336 175.532 175.800 0.114 0.000 1.141 2520 F CA -0.516 57.467 58.000 -0.029 0.000 0.922 2520 F CB 2.121 41.117 39.000 -0.007 0.000 1.194 2520 F HN 0.742 nan 8.300 nan 0.000 0.443 2521 T N 4.879 119.328 114.554 -0.174 0.000 2.902 2521 T HA 0.695 5.045 4.350 0.000 0.000 0.283 2521 T C -1.286 173.338 174.700 -0.127 0.000 1.009 2521 T CA -0.538 61.557 62.100 -0.007 0.000 1.051 2521 T CB 1.813 70.703 68.868 0.037 0.000 0.999 2521 T HN 0.436 nan 8.240 nan 0.000 0.474 2522 V N 2.293 122.209 119.914 0.002 0.000 2.925 2522 V HA 0.712 4.832 4.120 0.000 0.000 0.311 2522 V C -1.239 174.715 176.094 -0.233 0.000 1.104 2522 V CA -0.913 61.332 62.300 -0.092 0.000 0.954 2522 V CB 2.379 34.250 31.823 0.080 0.000 1.022 2522 V HN 0.793 nan 8.190 nan 0.000 0.427 2523 K N 4.029 124.154 120.400 -0.459 0.000 2.450 2523 K HA 0.769 5.089 4.320 0.000 0.000 0.257 2523 K C -1.920 174.483 176.600 -0.329 0.000 0.953 2523 K CA -0.295 55.689 56.287 -0.504 0.000 0.844 2523 K CB 1.730 33.617 32.500 -1.022 0.000 1.103 2523 K HN 0.413 nan 8.250 nan 0.000 0.429 2524 V N 4.539 124.316 119.914 -0.228 0.000 2.577 2524 V HA 0.693 4.813 4.120 0.000 0.000 0.303 2524 V C 0.763 176.774 176.094 -0.138 0.000 1.042 2524 V CA 0.151 62.346 62.300 -0.175 0.000 0.872 2524 V CB 0.940 32.647 31.823 -0.194 0.000 0.998 2524 V HN 1.058 nan 8.190 nan 0.000 0.423 2525 G N 4.567 113.306 108.800 -0.102 0.000 2.565 2525 G HA2 -0.273 3.687 3.960 0.000 0.000 0.295 2525 G HA3 -0.273 3.687 3.960 0.000 0.000 0.295 2525 G C 0.428 175.290 174.900 -0.063 0.000 1.165 2525 G CA 0.663 45.718 45.100 -0.074 0.000 0.977 2525 G HN 1.016 nan 8.290 nan 0.000 0.546 2526 D N 0.476 120.844 120.400 -0.053 0.000 2.469 2526 D HA 0.226 4.866 4.640 0.000 0.000 0.215 2526 D C 0.290 176.573 176.300 -0.029 0.000 1.154 2526 D CA 0.177 54.158 54.000 -0.031 0.000 0.832 2526 D CB 0.380 41.171 40.800 -0.016 0.000 1.008 2526 D HN 0.339 nan 8.370 nan 0.000 0.506 2527 K N 0.926 121.292 120.400 -0.056 0.000 2.203 2527 K HA 0.395 4.715 4.320 0.000 0.000 0.251 2527 K C -0.551 176.008 176.600 -0.068 0.000 0.944 2527 K CA -0.524 55.734 56.287 -0.047 0.000 0.829 2527 K CB 2.587 35.048 32.500 -0.066 0.000 1.125 2527 K HN 0.069 nan 8.250 nan 0.000 0.430 2528 E N 3.212 123.400 120.200 -0.021 0.000 2.129 2528 E HA 0.388 4.738 4.350 0.000 0.000 0.268 2528 E C -0.999 175.630 176.600 0.049 0.000 0.900 2528 E CA -0.389 56.006 56.400 -0.009 0.000 0.755 2528 E CB 0.746 30.478 29.700 0.053 0.000 1.117 2528 E HN 0.375 nan 8.360 nan 0.000 0.410 2529 L N 3.782 125.048 121.223 0.071 0.000 2.283 2529 L HA 0.656 4.996 4.340 0.000 0.000 0.259 2529 L C -0.639 176.452 176.870 0.369 0.000 1.027 2529 L CA -1.221 53.730 54.840 0.185 0.000 0.828 2529 L CB 1.318 43.422 42.059 0.075 0.000 1.380 2529 L HN 0.509 nan 8.230 nan 0.000 0.425 2530 F N -1.583 118.511 119.950 0.239 0.000 2.603 2530 F HA 0.857 5.385 4.527 0.001 0.000 0.317 2530 F C -0.548 175.134 175.800 -0.196 0.000 1.066 2530 F CA -0.732 57.326 58.000 0.097 0.000 0.941 2530 F CB 1.910 40.924 39.000 0.024 0.000 1.291 2530 F HN 0.344 nan 8.300 nan 0.000 0.472 2531 T N 0.731 115.026 114.554 -0.433 0.000 2.906 2531 T HA 0.335 4.685 4.350 0.000 0.000 0.295 2531 T C -0.193 174.445 174.700 -0.102 0.000 1.061 2531 T CA -0.547 61.117 62.100 -0.726 0.000 1.000 2531 T CB 1.159 69.400 68.868 -1.044 0.000 1.103 2531 T HN 0.919 nan 8.240 nan 0.000 0.486 2532 N N 2.193 120.846 118.700 -0.078 0.000 2.230 2532 N HA 0.069 4.809 4.740 0.000 0.000 0.202 2532 N C -0.241 175.324 175.510 0.092 0.000 1.119 2532 N CA -0.382 52.736 53.050 0.114 0.000 0.851 2532 N CB 0.200 38.762 38.487 0.125 0.000 0.990 2532 N HN 0.292 nan 8.380 nan 0.000 0.497 2533 R N 0.789 121.298 120.500 0.016 0.000 2.210 2533 R HA 0.092 4.432 4.340 0.000 0.000 0.338 2533 R C 0.228 176.644 176.300 0.193 0.000 1.062 2533 R CA -0.532 55.590 56.100 0.036 0.000 0.902 2533 R CB -0.147 30.137 30.300 -0.026 0.000 1.050 2533 R HN 0.214 nan 8.270 nan 0.000 0.461 2534 W N 1.795 123.069 121.300 -0.043 0.000 2.374 2534 W HA -0.084 4.576 4.660 -0.000 0.000 0.288 2534 W C 1.284 177.766 176.519 -0.061 0.000 1.218 2534 W CA 0.287 57.606 57.345 -0.044 0.000 1.245 2534 W CB -0.544 28.909 29.460 -0.011 0.000 1.126 2534 W HN 0.498 nan 8.180 nan 0.000 0.545 2535 N N 0.184 118.988 118.700 0.172 0.000 2.272 2535 N HA -0.139 4.601 4.740 0.000 0.000 0.185 2535 N C 1.705 177.241 175.510 0.044 0.000 1.014 2535 N CA 1.130 54.230 53.050 0.083 0.000 0.870 2535 N CB -0.840 37.683 38.487 0.060 0.000 0.975 2535 N HN 0.208 nan 8.380 nan 0.000 0.433 2536 L N 0.694 121.946 121.223 0.048 0.000 2.552 2536 L HA -0.027 4.313 4.340 0.000 0.000 0.227 2536 L C 2.057 178.891 176.870 -0.059 0.000 1.146 2536 L CA 0.352 55.232 54.840 0.067 0.000 0.858 2536 L CB -0.106 42.023 42.059 0.118 0.000 0.969 2536 L HN 0.175 nan 8.230 nan 0.000 0.451 2537 Q N -0.342 119.300 119.800 -0.263 0.000 2.016 2537 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 2537 Q C 2.416 178.162 176.000 -0.423 0.000 0.978 2537 Q CA 1.979 57.336 55.803 -0.743 0.000 0.833 2537 Q CB -0.127 28.148 28.738 -0.773 0.000 0.895 2537 Q HN 0.558 nan 8.270 nan 0.000 0.427 2538 S N 0.654 116.232 115.700 -0.203 0.000 2.428 2538 S HA -0.019 4.451 4.470 0.000 0.000 0.230 2538 S C 2.001 176.561 174.600 -0.066 0.000 1.014 2538 S CA 0.452 58.588 58.200 -0.106 0.000 0.957 2538 S CB -0.380 62.773 63.200 -0.078 0.000 0.784 2538 S HN 0.219 nan 8.310 nan 0.000 0.499 2539 L N 0.743 121.926 121.223 -0.067 0.000 2.017 2539 L HA -0.041 4.299 4.340 0.000 0.000 0.208 2539 L C 2.608 179.494 176.870 0.027 0.000 1.073 2539 L CA 1.303 56.074 54.840 -0.115 0.000 0.745 2539 L CB -0.769 41.209 42.059 -0.134 0.000 0.894 2539 L HN 0.307 nan 8.230 nan 0.000 0.432 2540 L N -0.669 120.674 121.223 0.201 0.000 2.093 2540 L HA -0.215 4.125 4.340 0.000 0.000 0.208 2540 L C 2.548 179.576 176.870 0.265 0.000 1.085 2540 L CA 0.703 55.747 54.840 0.339 0.000 0.755 2540 L CB -0.357 41.972 42.059 0.451 0.000 0.904 2540 L HN 0.228 nan 8.230 nan 0.000 0.435 2541 L N -0.823 120.524 121.223 0.206 0.000 2.093 2541 L HA -0.147 4.193 4.340 0.000 0.000 0.208 2541 L C 2.589 179.525 176.870 0.110 0.000 1.085 2541 L CA 1.545 56.501 54.840 0.193 0.000 0.755 2541 L CB -0.293 41.868 42.059 0.170 0.000 0.904 2541 L HN 0.086 nan 8.230 nan 0.000 0.435 2542 S N -0.193 115.539 115.700 0.054 0.000 2.368 2542 S HA -0.171 4.299 4.470 0.000 0.000 0.225 2542 S C 2.119 176.744 174.600 0.042 0.000 1.030 2542 S CA 1.092 59.303 58.200 0.019 0.000 0.999 2542 S CB -0.620 62.554 63.200 -0.043 0.000 0.844 2542 S HN 0.649 nan 8.310 nan 0.000 0.459 2543 A N 1.295 124.164 122.820 0.082 0.000 1.902 2543 A HA -0.216 4.105 4.320 0.000 0.000 0.217 2543 A C 2.134 179.790 177.584 0.120 0.000 1.181 2543 A CA 1.784 53.907 52.037 0.144 0.000 0.623 2543 A CB -0.711 18.479 19.000 0.317 0.000 0.818 2543 A HN 0.564 nan 8.150 nan 0.000 0.443 2544 Q N -0.417 119.458 119.800 0.125 0.000 2.020 2544 Q HA -0.142 4.199 4.340 0.000 0.000 0.202 2544 Q C 2.034 178.080 176.000 0.077 0.000 0.982 2544 Q CA 1.752 57.616 55.803 0.101 0.000 0.838 2544 Q CB -0.244 28.568 28.738 0.122 0.000 0.899 2544 Q HN 0.693 nan 8.270 nan 0.000 0.423 2545 I N 0.707 121.320 120.570 0.072 0.000 2.208 2545 I HA -0.252 3.919 4.170 0.000 0.000 0.245 2545 I C 2.196 178.338 176.117 0.042 0.000 1.097 2545 I CA 1.739 63.071 61.300 0.053 0.000 1.363 2545 I CB -0.289 37.738 38.000 0.045 0.000 1.051 2545 I HN 0.399 nan 8.210 nan 0.000 0.413 2546 T N -1.985 112.593 114.554 0.041 0.000 3.144 2546 T HA 0.294 4.645 4.350 0.000 0.000 0.249 2546 T C 1.346 176.068 174.700 0.037 0.000 1.089 2546 T CA 0.272 62.391 62.100 0.032 0.000 0.989 2546 T CB 0.170 69.052 68.868 0.023 0.000 0.992 2546 T HN 0.547 nan 8.240 nan 0.000 0.540 2547 G N 1.904 110.730 108.800 0.044 0.000 2.221 2547 G HA2 -0.264 3.696 3.960 0.000 0.000 0.265 2547 G HA3 -0.264 3.696 3.960 0.000 0.000 0.265 2547 G C 0.011 174.938 174.900 0.045 0.000 1.041 2547 G CA 0.290 45.414 45.100 0.040 0.000 0.807 2547 G HN 0.604 nan 8.290 nan 0.000 0.502 2548 M N 0.202 119.841 119.600 0.065 0.000 2.198 2548 M HA 0.334 4.815 4.480 0.000 0.000 0.315 2548 M C 0.795 177.132 176.300 0.061 0.000 1.134 2548 M CA 0.476 55.823 55.300 0.078 0.000 1.171 2548 M CB 0.498 33.180 32.600 0.138 0.000 1.413 2548 M HN 0.118 nan 8.290 nan 0.000 0.467 2549 T N 2.058 116.639 114.554 0.045 0.000 2.799 2549 T HA 0.523 4.873 4.350 0.000 0.000 0.286 2549 T C -0.390 174.303 174.700 -0.012 0.000 0.973 2549 T CA -0.812 61.292 62.100 0.007 0.000 1.035 2549 T CB 0.741 69.607 68.868 -0.003 0.000 0.932 2549 T HN 0.535 nan 8.240 nan 0.000 0.469 2550 V N 1.032 120.906 119.914 -0.067 0.000 2.815 2550 V HA 0.878 4.999 4.120 0.000 0.000 0.314 2550 V C -0.293 175.690 176.094 -0.186 0.000 1.064 2550 V CA -0.713 61.487 62.300 -0.167 0.000 0.952 2550 V CB 2.089 33.774 31.823 -0.231 0.000 1.020 2550 V HN 0.770 nan 8.190 nan 0.000 0.439 2551 T N 4.563 118.980 114.554 -0.228 0.000 2.809 2551 T HA 0.651 5.001 4.350 0.000 0.000 0.284 2551 T C -0.405 174.143 174.700 -0.253 0.000 0.992 2551 T CA -0.067 61.915 62.100 -0.197 0.000 0.957 2551 T CB 0.956 69.741 68.868 -0.138 0.000 0.942 2551 T HN 0.649 nan 8.240 nan 0.000 0.439 2552 I N 3.468 123.871 120.570 -0.279 0.000 2.336 2552 I HA 0.380 4.550 4.170 0.000 0.000 0.292 2552 I C 0.146 176.132 176.117 -0.218 0.000 0.991 2552 I CA -0.755 60.338 61.300 -0.345 0.000 1.227 2552 I CB 1.346 38.991 38.000 -0.591 0.000 1.366 2552 I HN 0.311 nan 8.210 nan 0.000 0.466 2553 K N 4.315 124.629 120.400 -0.143 0.000 2.265 2553 K HA 0.630 4.951 4.320 0.000 0.000 0.267 2553 K C -0.537 176.035 176.600 -0.046 0.000 0.994 2553 K CA -0.431 55.807 56.287 -0.082 0.000 0.860 2553 K CB 1.945 34.412 32.500 -0.055 0.000 1.099 2553 K HN 0.523 nan 8.250 nan 0.000 0.448 2554 T N 1.109 115.635 114.554 -0.047 0.000 2.957 2554 T HA 0.180 4.530 4.350 0.000 0.000 0.336 2554 T C -0.304 174.379 174.700 -0.029 0.000 1.462 2554 T CA -0.690 61.394 62.100 -0.027 0.000 1.073 2554 T CB 1.079 69.933 68.868 -0.024 0.000 1.319 2554 T HN 0.646 nan 8.240 nan 0.000 0.485 2555 N N 1.310 120.002 118.700 -0.013 0.000 2.416 2555 N HA 0.220 4.961 4.740 0.000 0.000 0.177 2555 N C 0.933 176.453 175.510 0.017 0.000 1.036 2555 N CA 0.440 53.493 53.050 0.005 0.000 0.901 2555 N CB 0.243 38.740 38.487 0.017 0.000 0.976 2555 N HN 0.600 nan 8.380 nan 0.000 0.444 2556 A N 0.567 123.373 122.820 -0.024 0.000 3.202 2556 A HA 0.176 4.497 4.320 0.000 0.000 0.258 2556 A C -0.013 177.399 177.584 -0.287 0.000 1.572 2556 A CA -0.346 51.637 52.037 -0.090 0.000 1.241 2556 A CB -0.666 18.258 19.000 -0.127 0.000 1.127 2556 A HN 0.405 nan 8.150 nan 0.000 0.648 2557 c N 3.015 121.563 118.600 -0.086 0.000 2.518 2557 c HA 0.556 5.126 4.570 0.000 0.000 0.456 2557 c C 0.165 174.251 174.090 -0.007 0.000 1.016 2557 c CA -0.216 56.061 56.329 -0.087 0.000 1.210 2557 c CB -2.586 39.905 42.510 -0.032 0.000 1.542 2557 c HN 0.842 nan 8.230 nan 0.000 0.545 2558 H N 0.711 119.793 119.070 0.020 0.000 3.014 2558 H HA 0.453 5.009 4.556 -0.000 0.000 0.337 2558 H C -0.776 174.578 175.328 0.042 0.000 1.320 2558 H CA -0.956 55.108 56.048 0.026 0.000 1.128 2558 H CB -0.081 29.699 29.762 0.030 0.000 1.862 2558 H HN 0.170 nan 8.280 nan 0.000 0.536 2559 N N 0.475 119.293 118.700 0.197 0.000 2.412 2559 N HA 0.263 5.003 4.740 0.000 0.000 0.258 2559 N C 1.167 176.814 175.510 0.228 0.000 1.236 2559 N CA 1.964 55.104 53.050 0.149 0.000 0.882 2559 N CB 0.908 39.466 38.487 0.118 0.000 1.066 2559 N HN 1.105 nan 8.380 nan 0.000 0.465 2560 G N 0.812 109.720 108.800 0.180 0.000 2.175 2560 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 2560 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 2560 G C 0.532 175.610 174.900 0.296 0.000 0.982 2560 G CA 0.042 45.282 45.100 0.234 0.000 0.641 2560 G HN 0.862 nan 8.290 nan 0.000 0.527 2561 G N 0.135 108.954 108.800 0.033 0.000 2.569 2561 G HA2 0.652 4.612 3.960 0.000 0.000 0.249 2561 G HA3 0.652 4.612 3.960 0.000 0.000 0.249 2561 G C 0.620 175.512 174.900 -0.014 0.000 1.216 2561 G CA 0.523 45.530 45.100 -0.155 0.000 0.845 2561 G HN 1.207 nan 8.290 nan 0.000 0.568 2562 G N -0.973 107.719 108.800 -0.181 0.000 2.461 2562 G HA2 0.763 4.724 3.960 0.000 0.000 0.329 2562 G HA3 0.763 4.724 3.960 0.000 0.000 0.329 2562 G C -0.913 173.815 174.900 -0.287 0.000 1.170 2562 G CA -0.644 44.013 45.100 -0.738 0.000 0.935 2562 G HN 1.044 nan 8.290 nan 0.000 0.492 2563 F N -1.602 118.075 119.950 -0.454 0.000 2.711 2563 F HA 0.688 5.214 4.527 -0.001 0.000 0.313 2563 F C 0.410 176.092 175.800 -0.197 0.000 1.141 2563 F CA -0.495 57.354 58.000 -0.253 0.000 0.941 2563 F CB 1.770 40.650 39.000 -0.201 0.000 1.349 2563 F HN 0.549 nan 8.300 nan 0.000 0.464 2564 S N -1.968 113.745 115.700 0.023 0.000 2.617 2564 S HA 0.304 4.774 4.470 0.000 0.000 0.278 2564 S C -0.474 174.201 174.600 0.124 0.000 1.082 2564 S CA -0.284 57.889 58.200 -0.045 0.000 1.228 2564 S CB -0.239 62.915 63.200 -0.078 0.000 1.130 2564 S HN 0.669 nan 8.310 nan 0.000 0.621 2565 E N 1.649 121.941 120.200 0.154 0.000 2.174 2565 E HA 0.619 4.969 4.350 0.000 0.000 0.282 2565 E C -1.383 175.238 176.600 0.035 0.000 0.992 2565 E CA -0.568 55.878 56.400 0.077 0.000 0.803 2565 E CB 2.003 31.718 29.700 0.025 0.000 1.090 2565 E HN 0.197 nan 8.360 nan 0.000 0.396 2566 V N 4.499 124.384 119.914 -0.049 0.000 2.808 2566 V HA 0.421 4.541 4.120 0.000 0.000 0.308 2566 V C -0.393 175.487 176.094 -0.357 0.000 1.099 2566 V CA -0.758 61.380 62.300 -0.270 0.000 0.920 2566 V CB 1.829 33.405 31.823 -0.411 0.000 1.014 2566 V HN 0.585 nan 8.190 nan 0.000 0.425 2567 I N 3.749 124.091 120.570 -0.380 0.000 2.404 2567 I HA 0.509 4.680 4.170 0.000 0.000 0.293 2567 I C -1.205 174.693 176.117 -0.366 0.000 0.992 2567 I CA -0.294 60.856 61.300 -0.251 0.000 1.149 2567 I CB 1.669 39.597 38.000 -0.120 0.000 1.315 2567 I HN 0.455 nan 8.210 nan 0.000 0.446 2568 F N 5.811 125.762 119.950 0.002 0.000 2.347 2568 F HA 0.483 5.011 4.527 0.000 0.000 0.366 2568 F C 0.523 176.323 175.800 -0.000 0.000 1.107 2568 F CA -0.727 57.274 58.000 0.003 0.000 1.058 2568 F CB 0.662 39.669 39.000 0.011 0.000 1.236 2568 F HN 0.312 nan 8.300 nan 0.000 0.456 2569 R N 0.000 120.569 120.500 0.115 0.000 2.786 2569 R HA 0.000 4.340 4.340 0.000 0.000 0.208 2569 R CA 0.000 56.143 56.100 0.072 0.000 0.921 2569 R CB 0.000 30.316 30.300 0.027 0.000 0.687 2569 R HN 0.000 nan 8.270 nan 0.000 0.535