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 2nqc_1_A DATA FIRST_RESID 2482 DATA SEQUENCE AGDPGLVSAY GPGLEGGTTG VSSEFIVNTL NAGSGALSVT IDGPSKVQLD DATA SEQUENCE CRECPEGHVV TYTPMAPGNY LIAIKYGGPQ HIVGSPFKAK VTGPRLS 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 2482 A HA 0.000 nan 4.320 nan 0.000 0.244 2482 A C 0.000 177.543 177.584 -0.069 0.000 1.274 2482 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 2482 A CB 0.000 18.948 19.000 -0.086 0.000 0.831 2483 G N 0.156 108.966 108.800 0.017 0.000 2.699 2483 G HA2 0.318 4.276 3.960 -0.005 0.000 0.686 2483 G HA3 0.318 4.276 3.960 -0.005 0.000 0.686 2483 G C -0.981 174.027 174.900 0.181 0.000 1.301 2483 G CA -0.061 45.117 45.100 0.129 0.000 0.816 2483 G HN 1.087 nan 8.290 nan 0.000 0.595 2484 D N 1.217 121.774 120.400 0.262 0.000 2.441 2484 D HA 0.537 5.174 4.640 -0.005 0.000 0.231 2484 D C -0.493 175.933 176.300 0.211 0.000 1.073 2484 D CA -2.120 51.990 54.000 0.184 0.000 0.850 2484 D CB 1.648 42.512 40.800 0.106 0.000 1.062 2484 D HN 0.083 nan 8.370 nan 0.000 0.524 2485 P HA -0.037 nan 4.420 nan 0.000 0.222 2485 P C 1.296 178.644 177.300 0.080 0.000 1.147 2485 P CA 0.533 63.745 63.100 0.186 0.000 0.790 2485 P CB 0.257 32.062 31.700 0.176 0.000 0.780 2486 G N -0.154 108.688 108.800 0.070 0.000 2.559 2486 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.216 2486 G HA3 -0.117 3.840 3.960 -0.005 0.000 0.216 2486 G C 1.266 176.183 174.900 0.029 0.000 1.126 2486 G CA 0.159 45.288 45.100 0.047 0.000 0.778 2486 G HN 0.193 nan 8.290 nan 0.000 0.543 2487 L N 1.088 122.319 121.223 0.013 0.000 2.667 2487 L HA 0.303 4.641 4.340 -0.005 0.000 0.232 2487 L C 0.406 177.247 176.870 -0.047 0.000 1.138 2487 L CA 0.325 55.161 54.840 -0.006 0.000 0.921 2487 L CB 0.384 42.443 42.059 0.000 0.000 1.180 2487 L HN -0.075 nan 8.230 nan 0.000 0.487 2488 V N 0.803 120.672 119.914 -0.074 0.000 2.432 2488 V HA 0.301 4.419 4.120 -0.005 0.000 0.275 2488 V C 0.588 176.687 176.094 0.008 0.000 1.043 2488 V CA -0.346 61.889 62.300 -0.109 0.000 0.925 2488 V CB 1.331 33.033 31.823 -0.201 0.000 0.985 2488 V HN 0.443 nan 8.190 nan 0.000 0.466 2489 S N 3.864 119.590 115.700 0.043 0.000 2.578 2489 S HA 0.940 5.407 4.470 -0.005 0.000 0.301 2489 S C -0.442 174.242 174.600 0.139 0.000 1.091 2489 S CA -0.479 57.790 58.200 0.115 0.000 1.032 2489 S CB 2.176 65.456 63.200 0.132 0.000 1.064 2489 S HN 1.238 nan 8.310 nan 0.000 0.508 2490 A N 1.644 124.557 122.820 0.155 0.000 2.449 2490 A HA 0.871 5.188 4.320 -0.005 0.000 0.302 2490 A C -1.252 176.375 177.584 0.072 0.000 1.048 2490 A CA -0.940 51.119 52.037 0.036 0.000 0.708 2490 A CB 0.960 19.882 19.000 -0.130 0.000 1.274 2490 A HN 1.645 nan 8.150 nan 0.000 0.410 2491 Y N -0.810 119.465 120.300 -0.040 0.000 2.624 2491 Y HA 0.832 5.378 4.550 -0.006 0.000 0.334 2491 Y C -0.048 175.863 175.900 0.019 0.000 1.155 2491 Y CA -0.673 57.400 58.100 -0.045 0.000 1.046 2491 Y CB 0.787 39.247 38.460 -0.001 0.000 1.316 2491 Y HN 2.126 nan 8.280 nan 0.000 0.457 2492 G N 1.025 109.907 108.800 0.136 0.000 2.339 2492 G HA2 0.218 4.176 3.960 -0.005 0.000 0.381 2492 G HA3 0.218 4.176 3.960 -0.005 0.000 0.381 2492 G C -2.983 171.967 174.900 0.084 0.000 1.400 2492 G CA -0.581 44.596 45.100 0.128 0.000 1.002 2492 G HN 0.471 nan 8.290 nan 0.000 0.633 2493 P HA 0.003 nan 4.420 nan 0.000 0.216 2493 P C 2.008 179.348 177.300 0.067 0.000 1.150 2493 P CA 1.948 65.082 63.100 0.056 0.000 0.837 2493 P CB -0.015 31.706 31.700 0.034 0.000 0.786 2494 G N -0.457 108.421 108.800 0.131 0.000 2.509 2494 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.218 2494 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.218 2494 G C 1.379 176.410 174.900 0.218 0.000 1.124 2494 G CA 0.210 45.461 45.100 0.251 0.000 0.776 2494 G HN 0.254 nan 8.290 nan 0.000 0.547 2495 L N -0.594 120.596 121.223 -0.055 0.000 2.395 2495 L HA 0.113 4.450 4.340 -0.005 0.000 0.218 2495 L C 2.472 179.316 176.870 -0.044 0.000 1.130 2495 L CA 0.811 55.471 54.840 -0.299 0.000 0.826 2495 L CB 0.028 41.736 42.059 -0.584 0.000 0.941 2495 L HN 0.269 nan 8.230 nan 0.000 0.451 2496 E N -1.139 119.078 120.200 0.028 0.000 2.399 2496 E HA 0.250 4.598 4.350 -0.005 0.000 0.205 2496 E C 0.764 177.413 176.600 0.081 0.000 0.906 2496 E CA 0.314 56.752 56.400 0.064 0.000 0.998 2496 E CB 0.965 30.698 29.700 0.054 0.000 1.002 2496 E HN 0.367 nan 8.360 nan 0.000 0.501 2497 G N -0.499 108.352 108.800 0.085 0.000 2.428 2497 G HA2 0.547 4.504 3.960 -0.005 0.000 0.304 2497 G HA3 0.547 4.504 3.960 -0.005 0.000 0.304 2497 G C -0.884 174.040 174.900 0.040 0.000 1.303 2497 G CA -0.242 44.904 45.100 0.077 0.000 0.825 2497 G HN 0.273 nan 8.290 nan 0.000 0.484 2498 G N -1.980 106.827 108.800 0.011 0.000 2.315 2498 G HA2 0.760 4.717 3.960 -0.005 0.000 0.294 2498 G HA3 0.760 4.717 3.960 -0.005 0.000 0.294 2498 G C -0.676 174.206 174.900 -0.030 0.000 1.300 2498 G CA 1.074 46.143 45.100 -0.051 0.000 0.843 2498 G HN 2.044 nan 8.290 nan 0.000 0.527 2499 T N -2.221 112.301 114.554 -0.054 0.000 2.906 2499 T HA 0.715 5.062 4.350 -0.005 0.000 0.295 2499 T C 0.367 175.046 174.700 -0.035 0.000 1.061 2499 T CA 0.380 62.466 62.100 -0.024 0.000 1.000 2499 T CB 1.385 70.243 68.868 -0.017 0.000 1.103 2499 T HN 1.709 nan 8.240 nan 0.000 0.486 2500 T N -0.533 114.020 114.554 -0.003 0.000 2.916 2500 T HA 0.470 4.817 4.350 -0.005 0.000 0.303 2500 T C 1.599 176.292 174.700 -0.012 0.000 1.025 2500 T CA 0.332 62.434 62.100 0.004 0.000 1.142 2500 T CB 0.077 68.967 68.868 0.037 0.000 0.947 2500 T HN 2.226 nan 8.240 nan 0.000 0.544 2501 G N 1.527 110.316 108.800 -0.018 0.000 2.184 2501 G HA2 -0.212 3.746 3.960 -0.005 0.000 0.264 2501 G HA3 -0.212 3.746 3.960 -0.005 0.000 0.264 2501 G C 0.054 174.928 174.900 -0.044 0.000 0.975 2501 G CA 0.063 45.150 45.100 -0.022 0.000 0.642 2501 G HN 1.120 nan 8.290 nan 0.000 0.536 2502 V N 1.462 121.335 119.914 -0.068 0.000 2.555 2502 V HA 0.705 4.822 4.120 -0.005 0.000 0.302 2502 V C 0.871 176.879 176.094 -0.144 0.000 1.038 2502 V CA -0.225 62.023 62.300 -0.086 0.000 0.887 2502 V CB 1.825 33.603 31.823 -0.075 0.000 0.991 2502 V HN 0.932 nan 8.190 nan 0.000 0.434 2503 S N 3.465 119.077 115.700 -0.146 0.000 2.576 2503 S HA 0.534 5.001 4.470 -0.005 0.000 0.276 2503 S C -0.018 174.417 174.600 -0.275 0.000 1.339 2503 S CA -0.454 57.616 58.200 -0.217 0.000 1.039 2503 S CB 1.038 64.144 63.200 -0.156 0.000 0.902 2503 S HN 0.657 nan 8.310 nan 0.000 0.516 2504 S N 1.133 116.555 115.700 -0.465 0.000 2.568 2504 S HA 0.612 5.079 4.470 -0.005 0.000 0.302 2504 S C -0.730 173.687 174.600 -0.306 0.000 1.082 2504 S CA -0.839 57.102 58.200 -0.432 0.000 1.009 2504 S CB 1.544 64.303 63.200 -0.735 0.000 1.069 2504 S HN 0.880 nan 8.310 nan 0.000 0.500 2505 E N 1.067 121.200 120.200 -0.111 0.000 2.340 2505 E HA 0.666 5.014 4.350 -0.005 0.000 0.273 2505 E C -1.722 174.913 176.600 0.059 0.000 0.891 2505 E CA -0.749 55.598 56.400 -0.089 0.000 0.757 2505 E CB 1.323 30.957 29.700 -0.110 0.000 1.231 2505 E HN 0.564 nan 8.360 nan 0.000 0.439 2506 F N 1.040 120.942 119.950 -0.080 0.000 2.711 2506 F HA 0.661 5.185 4.527 -0.005 0.000 0.313 2506 F C -1.591 174.061 175.800 -0.246 0.000 1.141 2506 F CA -1.108 56.783 58.000 -0.180 0.000 0.941 2506 F CB 1.012 39.903 39.000 -0.181 0.000 1.349 2506 F HN 0.247 nan 8.300 nan 0.000 0.464 2507 I N 2.339 122.771 120.570 -0.230 0.000 2.465 2507 I HA 0.548 4.715 4.170 -0.005 0.000 0.291 2507 I C -1.207 174.787 176.117 -0.204 0.000 1.014 2507 I CA -1.280 59.806 61.300 -0.355 0.000 1.093 2507 I CB 2.150 39.767 38.000 -0.639 0.000 1.267 2507 I HN 0.460 nan 8.210 nan 0.000 0.431 2508 V N 5.377 125.277 119.914 -0.023 0.000 2.378 2508 V HA 0.325 4.442 4.120 -0.005 0.000 0.288 2508 V C -0.109 176.045 176.094 0.099 0.000 1.016 2508 V CA -0.695 61.638 62.300 0.056 0.000 0.840 2508 V CB 1.534 33.404 31.823 0.078 0.000 0.994 2508 V HN 0.667 nan 8.190 nan 0.000 0.431 2509 N N 3.298 122.049 118.700 0.084 0.000 2.437 2509 N HA 0.221 4.958 4.740 -0.005 0.000 0.259 2509 N C 0.662 176.184 175.510 0.021 0.000 0.983 2509 N CA 0.046 53.151 53.050 0.092 0.000 0.937 2509 N CB 2.051 40.614 38.487 0.126 0.000 1.122 2509 N HN 0.787 nan 8.380 nan 0.000 0.499 2510 T N 0.895 115.465 114.554 0.025 0.000 3.132 2510 T HA 0.194 4.542 4.350 -0.005 0.000 0.274 2510 T C 1.807 176.484 174.700 -0.038 0.000 1.011 2510 T CA -0.207 61.822 62.100 -0.118 0.000 0.899 2510 T CB -0.225 68.568 68.868 -0.126 0.000 1.089 2510 T HN 0.371 nan 8.240 nan 0.000 0.543 2511 L N 0.739 121.968 121.223 0.009 0.000 2.131 2511 L HA 0.104 4.442 4.340 -0.005 0.000 0.210 2511 L C 2.076 178.960 176.870 0.022 0.000 1.092 2511 L CA 0.853 55.708 54.840 0.024 0.000 0.759 2511 L CB -0.400 41.673 42.059 0.024 0.000 0.903 2511 L HN 0.266 nan 8.230 nan 0.000 0.435 2512 N N -0.446 118.259 118.700 0.008 0.000 2.235 2512 N HA 0.158 4.895 4.740 -0.005 0.000 0.209 2512 N C 0.979 176.498 175.510 0.016 0.000 1.122 2512 N CA 0.419 53.478 53.050 0.015 0.000 0.845 2512 N CB 0.845 39.339 38.487 0.012 0.000 1.004 2512 N HN 0.144 nan 8.380 nan 0.000 0.499 2513 A N -0.293 122.527 122.820 -0.000 0.000 2.387 2513 A HA 0.566 4.883 4.320 -0.005 0.000 0.234 2513 A C 1.166 178.853 177.584 0.171 0.000 1.253 2513 A CA 0.319 52.365 52.037 0.015 0.000 0.894 2513 A CB -0.225 18.632 19.000 -0.239 0.000 0.963 2513 A HN 0.266 nan 8.150 nan 0.000 0.508 2514 G N -0.526 108.358 108.800 0.140 0.000 2.642 2514 G HA2 -0.110 3.847 3.960 -0.005 0.000 0.231 2514 G HA3 -0.110 3.847 3.960 -0.005 0.000 0.231 2514 G C -0.148 174.883 174.900 0.218 0.000 1.338 2514 G CA -0.193 45.000 45.100 0.155 0.000 0.883 2514 G HN 0.917 nan 8.290 nan 0.000 0.570 2515 S N 0.479 116.269 115.700 0.149 0.000 2.433 2515 S HA 0.807 5.274 4.470 -0.005 0.000 0.310 2515 S C 0.514 175.118 174.600 0.007 0.000 1.097 2515 S CA 0.380 58.647 58.200 0.111 0.000 1.103 2515 S CB 1.265 64.500 63.200 0.059 0.000 0.992 2515 S HN 1.990 nan 8.310 nan 0.000 0.469 2516 G N 1.008 109.740 108.800 -0.112 0.000 2.576 2516 G HA2 0.642 4.599 3.960 -0.005 0.000 0.290 2516 G HA3 0.642 4.599 3.960 -0.005 0.000 0.290 2516 G C -1.525 173.082 174.900 -0.488 0.000 1.442 2516 G CA -0.629 44.199 45.100 -0.455 0.000 0.792 2516 G HN 0.850 nan 8.290 nan 0.000 0.491 2517 A N -0.205 122.360 122.820 -0.426 0.000 2.328 2517 A HA 0.667 4.985 4.320 -0.005 0.000 0.284 2517 A C -0.369 177.068 177.584 -0.245 0.000 1.160 2517 A CA -0.340 51.556 52.037 -0.234 0.000 0.818 2517 A CB 1.067 19.981 19.000 -0.144 0.000 1.087 2517 A HN 1.330 nan 8.150 nan 0.000 0.504 2518 L N 2.702 123.900 121.223 -0.042 0.000 2.292 2518 L HA 0.597 4.935 4.340 -0.005 0.000 0.284 2518 L C 0.347 177.209 176.870 -0.012 0.000 1.065 2518 L CA 0.438 55.310 54.840 0.054 0.000 0.806 2518 L CB 1.567 43.587 42.059 -0.064 0.000 1.175 2518 L HN 0.593 nan 8.230 nan 0.000 0.431 2519 S N 4.256 119.959 115.700 0.006 0.000 2.478 2519 S HA 0.788 5.255 4.470 -0.005 0.000 0.312 2519 S C -1.206 173.406 174.600 0.020 0.000 1.094 2519 S CA -0.566 57.631 58.200 -0.005 0.000 1.081 2519 S CB 1.046 64.230 63.200 -0.027 0.000 1.007 2519 S HN 0.447 nan 8.310 nan 0.000 0.475 2520 V N 4.922 124.854 119.914 0.029 0.000 2.483 2520 V HA 0.625 4.742 4.120 -0.005 0.000 0.297 2520 V C 0.087 176.211 176.094 0.051 0.000 1.027 2520 V CA -0.628 61.714 62.300 0.069 0.000 0.855 2520 V CB 1.606 33.490 31.823 0.103 0.000 0.995 2520 V HN 1.013 nan 8.190 nan 0.000 0.424 2521 T N 2.984 117.569 114.554 0.051 0.000 2.887 2521 T HA 0.835 5.182 4.350 -0.005 0.000 0.288 2521 T C -0.811 173.908 174.700 0.033 0.000 1.021 2521 T CA -0.669 61.452 62.100 0.036 0.000 1.000 2521 T CB 1.985 70.870 68.868 0.028 0.000 1.034 2521 T HN 0.362 nan 8.240 nan 0.000 0.467 2522 I N 2.243 122.823 120.570 0.017 0.000 2.478 2522 I HA 0.402 4.569 4.170 -0.005 0.000 0.287 2522 I C -1.152 175.006 176.117 0.067 0.000 1.042 2522 I CA -0.824 60.480 61.300 0.007 0.000 1.067 2522 I CB 1.899 39.827 38.000 -0.121 0.000 1.233 2522 I HN 0.648 nan 8.210 nan 0.000 0.431 2523 D N 4.920 125.367 120.400 0.079 0.000 2.498 2523 D HA 0.769 5.406 4.640 -0.005 0.000 0.247 2523 D C 0.002 176.289 176.300 -0.021 0.000 1.070 2523 D CA -0.060 53.967 54.000 0.044 0.000 0.842 2523 D CB 2.863 43.671 40.800 0.014 0.000 1.361 2523 D HN 0.809 nan 8.370 nan 0.000 0.484 2524 G N 0.984 109.699 108.800 -0.142 0.000 2.348 2524 G HA2 0.253 4.211 3.960 -0.005 0.000 0.296 2524 G HA3 0.253 4.211 3.960 -0.005 0.000 0.296 2524 G C -2.355 172.302 174.900 -0.405 0.000 1.258 2524 G CA -0.661 44.126 45.100 -0.523 0.000 0.868 2524 G HN 0.198 nan 8.290 nan 0.000 0.488 2525 P HA 0.129 nan 4.420 nan 0.000 0.228 2525 P C 0.525 177.804 177.300 -0.036 0.000 1.151 2525 P CA 1.401 64.377 63.100 -0.206 0.000 0.770 2525 P CB 0.141 31.737 31.700 -0.174 0.000 0.786 2526 S N -2.084 113.657 115.700 0.068 0.000 2.588 2526 S HA 0.462 4.929 4.470 -0.005 0.000 0.275 2526 S C -0.745 173.970 174.600 0.193 0.000 1.130 2526 S CA -1.088 57.208 58.200 0.160 0.000 0.855 2526 S CB 1.811 65.144 63.200 0.221 0.000 1.116 2526 S HN -0.230 nan 8.310 nan 0.000 0.472 2527 K N 1.916 122.393 120.400 0.128 0.000 2.349 2527 K HA 0.393 4.710 4.320 -0.005 0.000 0.289 2527 K C 0.129 176.807 176.600 0.130 0.000 1.064 2527 K CA -0.535 55.819 56.287 0.113 0.000 0.947 2527 K CB 0.745 33.287 32.500 0.070 0.000 1.007 2527 K HN 0.616 nan 8.250 nan 0.000 0.478 2528 V N 0.739 120.740 119.914 0.146 0.000 2.743 2528 V HA 0.248 4.365 4.120 -0.005 0.000 0.301 2528 V C -0.062 176.092 176.094 0.100 0.000 1.057 2528 V CA -0.978 61.404 62.300 0.138 0.000 1.006 2528 V CB 1.430 33.354 31.823 0.169 0.000 1.024 2528 V HN 0.756 nan 8.190 nan 0.000 0.473 2529 Q N 2.295 122.151 119.800 0.093 0.000 2.267 2529 Q HA 0.590 4.927 4.340 -0.005 0.000 0.255 2529 Q C -1.288 174.763 176.000 0.085 0.000 0.923 2529 Q CA -0.406 55.438 55.803 0.068 0.000 0.925 2529 Q CB 1.291 30.056 28.738 0.045 0.000 1.195 2529 Q HN 0.869 nan 8.270 nan 0.000 0.417 2530 L N 4.006 125.265 121.223 0.060 0.000 2.341 2530 L HA 0.495 4.832 4.340 -0.005 0.000 0.278 2530 L C -1.241 175.641 176.870 0.019 0.000 1.005 2530 L CA -0.594 54.278 54.840 0.053 0.000 0.818 2530 L CB 2.050 44.132 42.059 0.037 0.000 1.259 2530 L HN 0.746 nan 8.230 nan 0.000 0.418 2531 D N 1.645 122.044 120.400 -0.001 0.000 2.481 2531 D HA 0.448 5.086 4.640 -0.005 0.000 0.244 2531 D C -1.399 174.872 176.300 -0.048 0.000 1.057 2531 D CA -0.097 53.890 54.000 -0.021 0.000 0.848 2531 D CB 2.350 43.134 40.800 -0.027 0.000 1.388 2531 D HN 0.305 nan 8.370 nan 0.000 0.475 2532 C N 2.778 122.060 119.300 -0.029 0.000 2.396 2532 C HA 0.661 5.119 4.460 -0.005 0.000 0.321 2532 C C -0.882 174.099 174.990 -0.014 0.000 1.233 2532 C CA -0.660 58.342 59.018 -0.027 0.000 1.440 2532 C CB 0.114 27.869 27.740 0.024 0.000 2.110 2532 C HN 0.729 nan 8.230 nan 0.000 0.473 2533 R N 4.204 124.681 120.500 -0.039 0.000 2.393 2533 R HA 0.420 4.757 4.340 -0.005 0.000 0.315 2533 R C -0.485 175.769 176.300 -0.076 0.000 0.952 2533 R CA -0.165 55.907 56.100 -0.047 0.000 0.842 2533 R CB 0.911 31.180 30.300 -0.052 0.000 1.163 2533 R HN 0.854 nan 8.270 nan 0.000 0.450 2534 E N 4.227 124.365 120.200 -0.103 0.000 2.129 2534 E HA 0.145 4.492 4.350 -0.005 0.000 0.283 2534 E C -0.868 175.649 176.600 -0.139 0.000 1.080 2534 E CA -0.369 55.909 56.400 -0.204 0.000 0.867 2534 E CB 0.597 30.158 29.700 -0.231 0.000 1.056 2534 E HN 0.589 nan 8.360 nan 0.000 0.404 2535 C N 4.604 123.826 119.300 -0.130 0.000 2.564 2535 C HA 0.413 4.870 4.460 -0.005 0.000 0.381 2535 C C -0.998 173.949 174.990 -0.072 0.000 1.297 2535 C CA -1.298 57.672 59.018 -0.080 0.000 1.846 2535 C CB 1.202 28.906 27.740 -0.059 0.000 2.198 2535 C HN 0.714 nan 8.230 nan 0.000 0.507 2536 P HA -0.147 nan 4.420 nan 0.000 0.216 2536 P C 1.064 178.357 177.300 -0.011 0.000 1.153 2536 P CA 1.595 64.679 63.100 -0.026 0.000 0.848 2536 P CB -0.139 31.554 31.700 -0.013 0.000 0.787 2537 E N 0.138 120.340 120.200 0.003 0.000 2.333 2537 E HA 0.093 4.440 4.350 -0.005 0.000 0.198 2537 E C 1.036 177.656 176.600 0.034 0.000 1.007 2537 E CA 0.973 57.396 56.400 0.039 0.000 0.845 2537 E CB -0.388 29.353 29.700 0.068 0.000 0.766 2537 E HN 0.270 nan 8.360 nan 0.000 0.507 2538 G N 0.520 109.306 108.800 -0.023 0.000 2.293 2538 G HA2 -0.105 3.853 3.960 -0.005 0.000 0.282 2538 G HA3 -0.105 3.853 3.960 -0.005 0.000 0.282 2538 G C -1.292 173.541 174.900 -0.111 0.000 1.299 2538 G CA -0.623 44.451 45.100 -0.043 0.000 1.018 2538 G HN 0.277 nan 8.290 nan 0.000 0.478 2539 H N 0.147 119.189 119.070 -0.047 0.000 3.017 2539 H HA 0.344 4.897 4.556 -0.005 0.000 0.276 2539 H C 0.020 175.267 175.328 -0.136 0.000 1.062 2539 H CA 0.276 56.283 56.048 -0.068 0.000 1.486 2539 H CB 0.913 30.651 29.762 -0.041 0.000 1.507 2539 H HN 0.295 nan 8.280 nan 0.000 0.508 2540 V N 6.028 125.901 119.914 -0.069 0.000 2.348 2540 V HA 0.063 4.181 4.120 -0.005 0.000 0.270 2540 V C 0.465 176.429 176.094 -0.216 0.000 1.037 2540 V CA -0.540 61.666 62.300 -0.157 0.000 0.872 2540 V CB 1.077 32.827 31.823 -0.122 0.000 1.002 2540 V HN 0.412 nan 8.190 nan 0.000 0.464 2541 V N 4.603 124.261 119.914 -0.427 0.000 2.427 2541 V HA 0.517 4.634 4.120 -0.005 0.000 0.286 2541 V C 0.350 176.170 176.094 -0.457 0.000 1.034 2541 V CA -0.149 61.834 62.300 -0.528 0.000 0.893 2541 V CB 1.933 33.164 31.823 -0.987 0.000 0.982 2541 V HN 0.912 nan 8.190 nan 0.000 0.452 2542 T N 5.139 119.565 114.554 -0.213 0.000 2.841 2542 T HA 0.732 5.079 4.350 -0.005 0.000 0.283 2542 T C -1.087 173.635 174.700 0.037 0.000 1.000 2542 T CA -0.378 61.653 62.100 -0.116 0.000 0.977 2542 T CB 1.281 70.085 68.868 -0.107 0.000 0.979 2542 T HN 0.696 nan 8.240 nan 0.000 0.446 2543 Y N -0.998 119.246 120.300 -0.093 0.000 2.588 2543 Y HA 0.774 5.323 4.550 -0.002 0.000 0.343 2543 Y C -0.926 174.935 175.900 -0.065 0.000 1.065 2543 Y CA -1.176 56.888 58.100 -0.060 0.000 1.038 2543 Y CB 1.073 39.515 38.460 -0.030 0.000 1.297 2543 Y HN 0.423 nan 8.280 nan 0.000 0.467 2544 T N 4.881 119.433 114.554 -0.003 0.000 2.864 2544 T HA 0.412 4.759 4.350 -0.005 0.000 0.310 2544 T C -2.978 171.721 174.700 -0.002 0.000 1.040 2544 T CA -1.382 60.663 62.100 -0.092 0.000 0.977 2544 T CB 1.117 69.950 68.868 -0.059 0.000 0.976 2544 T HN 0.443 nan 8.240 nan 0.000 0.459 2545 P HA 0.330 nan 4.420 nan 0.000 0.279 2545 P C 0.111 177.423 177.300 0.020 0.000 1.239 2545 P CA -0.554 62.506 63.100 -0.066 0.000 0.789 2545 P CB 0.914 32.429 31.700 -0.309 0.000 0.933 2546 M N 0.630 120.295 119.600 0.108 0.000 2.313 2546 M HA 0.318 4.795 4.480 -0.005 0.000 0.273 2546 M C 0.522 176.895 176.300 0.121 0.000 1.049 2546 M CA -0.147 55.209 55.300 0.094 0.000 1.004 2546 M CB -0.074 32.575 32.600 0.083 0.000 1.461 2546 M HN 0.361 nan 8.290 nan 0.000 0.514 2547 A N 1.683 124.625 122.820 0.203 0.000 2.475 2547 A HA 0.843 5.160 4.320 -0.005 0.000 0.301 2547 A C -2.671 175.063 177.584 0.250 0.000 1.059 2547 A CA -1.229 50.918 52.037 0.183 0.000 0.710 2547 A CB 1.408 20.492 19.000 0.140 0.000 1.288 2547 A HN -0.042 nan 8.150 nan 0.000 0.408 2548 P HA 0.546 nan 4.420 nan 0.000 0.274 2548 P C 0.495 177.881 177.300 0.143 0.000 1.246 2548 P CA 0.962 64.160 63.100 0.164 0.000 0.795 2548 P CB 1.325 33.081 31.700 0.092 0.000 1.006 2549 G N 0.894 109.783 108.800 0.149 0.000 2.298 2549 G HA2 -0.084 3.873 3.960 -0.005 0.000 0.309 2549 G HA3 -0.084 3.873 3.960 -0.005 0.000 0.309 2549 G C -1.480 173.481 174.900 0.102 0.000 1.279 2549 G CA -0.758 44.379 45.100 0.062 0.000 1.042 2549 G HN 0.576 nan 8.290 nan 0.000 0.480 2550 N N 0.238 118.925 118.700 -0.022 0.000 2.419 2550 N HA 0.568 5.305 4.740 -0.005 0.000 0.277 2550 N C -1.313 174.139 175.510 -0.096 0.000 1.006 2550 N CA 0.005 53.072 53.050 0.029 0.000 0.923 2550 N CB 1.262 39.751 38.487 0.003 0.000 1.140 2550 N HN 0.432 nan 8.380 nan 0.000 0.488 2551 Y N 0.938 121.259 120.300 0.036 0.000 2.377 2551 Y HA 0.429 4.977 4.550 -0.003 0.000 0.339 2551 Y C 0.276 176.178 175.900 0.004 0.000 1.011 2551 Y CA -0.783 57.328 58.100 0.018 0.000 1.093 2551 Y CB 1.797 40.271 38.460 0.022 0.000 1.201 2551 Y HN 0.196 nan 8.280 nan 0.000 0.455 2552 L N 5.223 126.510 121.223 0.108 0.000 2.287 2552 L HA 0.485 4.823 4.340 -0.005 0.000 0.287 2552 L C -0.810 176.104 176.870 0.073 0.000 1.022 2552 L CA -0.477 54.406 54.840 0.072 0.000 0.814 2552 L CB 0.997 43.075 42.059 0.032 0.000 1.217 2552 L HN 0.571 nan 8.230 nan 0.000 0.420 2553 I N 3.858 124.475 120.570 0.079 0.000 2.330 2553 I HA 0.374 4.542 4.170 -0.005 0.000 0.286 2553 I C 0.281 176.492 176.117 0.157 0.000 1.025 2553 I CA -0.207 61.130 61.300 0.063 0.000 1.197 2553 I CB 1.449 39.417 38.000 -0.053 0.000 1.358 2553 I HN 0.571 nan 8.210 nan 0.000 0.467 2554 A N 8.277 131.180 122.820 0.139 0.000 2.260 2554 A HA 0.788 5.105 4.320 -0.005 0.000 0.308 2554 A C -0.390 177.280 177.584 0.144 0.000 1.254 2554 A CA -0.364 51.787 52.037 0.191 0.000 0.874 2554 A CB 0.319 19.427 19.000 0.180 0.000 1.153 2554 A HN 0.703 nan 8.150 nan 0.000 0.527 2555 I N 2.784 123.470 120.570 0.194 0.000 2.410 2555 I HA 0.338 4.505 4.170 -0.005 0.000 0.286 2555 I C -0.252 175.913 176.117 0.080 0.000 1.009 2555 I CA -0.317 61.074 61.300 0.153 0.000 1.111 2555 I CB 1.802 39.942 38.000 0.234 0.000 1.262 2555 I HN 0.621 nan 8.210 nan 0.000 0.443 2556 K N 5.240 125.647 120.400 0.012 0.000 2.328 2556 K HA 0.604 4.921 4.320 -0.005 0.000 0.246 2556 K C -1.623 175.037 176.600 0.100 0.000 0.955 2556 K CA -0.975 55.298 56.287 -0.023 0.000 0.817 2556 K CB 2.865 35.277 32.500 -0.148 0.000 1.208 2556 K HN 0.350 nan 8.250 nan 0.000 0.432 2557 Y N -0.515 119.761 120.300 -0.040 0.000 2.386 2557 Y HA 0.361 4.908 4.550 -0.004 0.000 0.334 2557 Y C 0.414 176.303 175.900 -0.019 0.000 1.002 2557 Y CA -0.095 57.990 58.100 -0.025 0.000 1.068 2557 Y CB 2.069 40.527 38.460 -0.003 0.000 1.203 2557 Y HN 0.847 nan 8.280 nan 0.000 0.443 2558 G N 2.857 111.335 108.800 -0.538 0.000 2.249 2558 G HA2 0.187 4.144 3.960 -0.005 0.000 0.273 2558 G HA3 0.187 4.144 3.960 -0.005 0.000 0.273 2558 G C 0.413 175.207 174.900 -0.175 0.000 1.036 2558 G CA 0.671 45.519 45.100 -0.420 0.000 0.824 2558 G HN 1.977 nan 8.290 nan 0.000 0.504 2559 G N -1.417 107.303 108.800 -0.133 0.000 2.278 2559 G HA2 0.493 4.450 3.960 -0.005 0.000 0.265 2559 G HA3 0.493 4.450 3.960 -0.005 0.000 0.265 2559 G C -1.553 173.306 174.900 -0.068 0.000 1.329 2559 G CA 0.341 45.393 45.100 -0.079 0.000 1.017 2559 G HN 0.641 nan 8.290 nan 0.000 0.472 2560 P HA 0.129 nan 4.420 nan 0.000 0.249 2560 P C 0.430 177.682 177.300 -0.080 0.000 1.229 2560 P CA 0.509 63.569 63.100 -0.066 0.000 0.788 2560 P CB 0.352 32.029 31.700 -0.038 0.000 1.072 2561 Q N 0.627 120.402 119.800 -0.041 0.000 2.267 2561 Q HA 0.088 4.426 4.340 -0.005 0.000 0.255 2561 Q C -0.061 175.931 176.000 -0.013 0.000 0.923 2561 Q CA -0.487 55.316 55.803 -0.001 0.000 0.925 2561 Q CB 0.400 29.161 28.738 0.040 0.000 1.195 2561 Q HN 0.240 nan 8.270 nan 0.000 0.417 2562 H N 3.780 122.861 119.070 0.019 0.000 2.928 2562 H HA 0.042 4.595 4.556 -0.005 0.000 0.338 2562 H C 0.520 175.864 175.328 0.027 0.000 1.047 2562 H CA 0.349 56.406 56.048 0.014 0.000 1.435 2562 H CB 0.317 30.061 29.762 -0.030 0.000 1.428 2562 H HN 0.659 nan 8.280 nan 0.000 0.590 2563 I N -0.100 120.569 120.570 0.164 0.000 3.269 2563 I HA 0.088 4.255 4.170 -0.005 0.000 0.287 2563 I C 0.147 176.316 176.117 0.088 0.000 1.152 2563 I CA -0.771 60.606 61.300 0.129 0.000 1.263 2563 I CB 0.404 38.490 38.000 0.144 0.000 1.439 2563 I HN 0.078 nan 8.210 nan 0.000 0.637 2564 V N 3.863 123.820 119.914 0.072 0.000 2.485 2564 V HA 0.324 4.441 4.120 -0.005 0.000 0.287 2564 V C 1.220 177.306 176.094 -0.014 0.000 1.022 2564 V CA 1.256 63.570 62.300 0.024 0.000 1.067 2564 V CB -0.417 31.430 31.823 0.041 0.000 0.967 2564 V HN 1.206 nan 8.190 nan 0.000 0.479 2565 G N 3.907 112.589 108.800 -0.197 0.000 2.213 2565 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.236 2565 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.236 2565 G C 0.444 174.580 174.900 -1.274 0.000 0.991 2565 G CA 0.220 45.002 45.100 -0.531 0.000 0.629 2565 G HN 0.984 nan 8.290 nan 0.000 0.517 2566 S N 2.297 117.533 115.700 -0.773 0.000 2.554 2566 S HA 0.677 5.145 4.470 -0.005 0.000 0.278 2566 S C -2.218 172.098 174.600 -0.473 0.000 1.242 2566 S CA -0.918 56.940 58.200 -0.571 0.000 1.051 2566 S CB 1.512 64.764 63.200 0.088 0.000 0.986 2566 S HN 0.265 nan 8.310 nan 0.000 0.502 2567 P HA 0.260 nan 4.420 nan 0.000 0.281 2567 P C -1.031 176.084 177.300 -0.307 0.000 1.252 2567 P CA -0.292 62.684 63.100 -0.207 0.000 0.778 2567 P CB 0.139 31.780 31.700 -0.099 0.000 0.895 2568 F N 1.838 121.748 119.950 -0.067 0.000 2.412 2568 F HA 0.320 4.846 4.527 -0.003 0.000 0.348 2568 F C 1.527 177.294 175.800 -0.054 0.000 1.102 2568 F CA -0.085 57.865 58.000 -0.083 0.000 1.196 2568 F CB 0.977 39.885 39.000 -0.153 0.000 1.144 2568 F HN 0.141 nan 8.300 nan 0.000 0.541 2569 K N 2.570 123.041 120.400 0.118 0.000 2.263 2569 K HA 0.715 5.032 4.320 -0.005 0.000 0.272 2569 K C -1.058 175.615 176.600 0.121 0.000 1.033 2569 K CA -0.516 55.828 56.287 0.095 0.000 0.884 2569 K CB 0.883 33.412 32.500 0.050 0.000 1.107 2569 K HN 0.764 nan 8.250 nan 0.000 0.460 2570 A N 3.867 126.777 122.820 0.150 0.000 2.304 2570 A HA 0.403 4.721 4.320 -0.005 0.000 0.323 2570 A C -1.038 176.667 177.584 0.202 0.000 1.195 2570 A CA -0.702 51.433 52.037 0.163 0.000 0.826 2570 A CB 1.097 20.207 19.000 0.183 0.000 1.184 2570 A HN 0.579 nan 8.150 nan 0.000 0.496 2571 K N 2.128 122.620 120.400 0.154 0.000 2.240 2571 K HA 0.566 4.883 4.320 -0.005 0.000 0.271 2571 K C -1.276 175.412 176.600 0.146 0.000 1.018 2571 K CA -0.227 56.151 56.287 0.151 0.000 0.874 2571 K CB 0.974 33.531 32.500 0.096 0.000 1.098 2571 K HN 0.368 nan 8.250 nan 0.000 0.458 2572 V N 4.142 124.173 119.914 0.195 0.000 2.513 2572 V HA 0.540 4.657 4.120 -0.005 0.000 0.299 2572 V C 0.020 176.189 176.094 0.124 0.000 1.035 2572 V CA -0.677 61.712 62.300 0.147 0.000 0.889 2572 V CB 1.694 33.623 31.823 0.176 0.000 0.988 2572 V HN 1.000 nan 8.190 nan 0.000 0.440 2573 T N 0.702 115.301 114.554 0.075 0.000 2.940 2573 T HA 0.962 5.309 4.350 -0.005 0.000 0.288 2573 T C 0.087 174.816 174.700 0.048 0.000 1.045 2573 T CA -0.100 62.036 62.100 0.059 0.000 1.018 2573 T CB 1.860 70.752 68.868 0.041 0.000 1.151 2573 T HN 1.912 nan 8.240 nan 0.000 0.529 2574 G N 0.785 109.610 108.800 0.041 0.000 2.408 2574 G HA2 0.238 4.195 3.960 -0.005 0.000 0.682 2574 G HA3 0.238 4.195 3.960 -0.005 0.000 0.682 2574 G C -3.307 171.615 174.900 0.036 0.000 1.303 2574 G CA -0.991 44.128 45.100 0.031 0.000 0.966 2574 G HN 0.824 nan 8.290 nan 0.000 0.560 2575 P HA 0.354 nan 4.420 nan 0.000 0.269 2575 P C 0.085 177.409 177.300 0.040 0.000 1.209 2575 P CA -0.325 62.793 63.100 0.030 0.000 0.776 2575 P CB 0.488 32.201 31.700 0.022 0.000 0.876 2576 R N 3.417 123.942 120.500 0.041 0.000 2.421 2576 R HA 0.160 4.497 4.340 -0.005 0.000 0.305 2576 R C -0.694 175.628 176.300 0.038 0.000 1.039 2576 R CA -0.043 56.084 56.100 0.047 0.000 1.003 2576 R CB -0.481 29.844 30.300 0.041 0.000 0.959 2576 R HN 0.466 nan 8.270 nan 0.000 0.427 2577 L N 4.816 126.064 121.223 0.042 0.000 2.282 2577 L HA 0.397 4.735 4.340 -0.005 0.000 0.288 2577 L C -0.006 176.883 176.870 0.032 0.000 1.033 2577 L CA -0.435 54.424 54.840 0.032 0.000 0.807 2577 L CB 1.625 43.702 42.059 0.029 0.000 1.209 2577 L HN 0.856 nan 8.230 nan 0.000 0.423 2578 S N 0.000 115.715 115.700 0.024 0.000 2.498 2578 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 2578 S CA 0.000 58.213 58.200 0.022 0.000 1.107 2578 S CB 0.000 63.213 63.200 0.022 0.000 0.593 2578 S HN 0.000 nan 8.310 nan 0.000 0.517