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 1uzj_1_B DATA FIRST_RESID 2486 DATA SEQUENCE TDVNEcLDPT TcISGNcVNT PGSYIcDcPP DFELNPTRVG cVDTRSGNcY DATA SEQUENCE LDIRPRGDNG DTAcSNEIGV GVSKAScccS LGKAWGTPcE McPAVNTSEY DATA SEQUENCE KILcPGGEGF RPNPITVILE DIDEcQELPG LcQGGKcINT FGSFQcRcPT DATA SEQUENCE GYYLNEDTRV cD 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 2486 T HA 0.000 nan 4.350 nan 0.000 0.228 2486 T C 0.000 174.706 174.700 0.011 0.000 1.109 2486 T CA 0.000 62.105 62.100 0.008 0.000 1.349 2486 T CB 0.000 68.872 68.868 0.006 0.000 0.612 2487 D N -0.231 120.176 120.400 0.013 0.000 2.253 2487 D HA 0.595 5.235 4.640 -0.000 0.000 0.249 2487 D C -0.360 175.950 176.300 0.017 0.000 1.049 2487 D CA -0.429 53.582 54.000 0.018 0.000 0.929 2487 D CB 1.510 42.324 40.800 0.022 0.000 1.176 2487 D HN 0.580 nan 8.370 nan 0.000 0.437 2488 V N 3.155 123.082 119.914 0.022 0.000 2.539 2488 V HA 0.256 4.376 4.120 -0.000 0.000 0.292 2488 V C 0.180 176.284 176.094 0.016 0.000 1.045 2488 V CA -0.837 61.472 62.300 0.015 0.000 0.945 2488 V CB 1.481 33.313 31.823 0.015 0.000 0.993 2488 V HN 0.580 nan 8.190 nan 0.000 0.464 2489 N N 2.721 121.420 118.700 -0.001 0.000 2.645 2489 N HA 0.174 4.914 4.740 -0.000 0.000 0.233 2489 N C 0.825 176.305 175.510 -0.050 0.000 1.058 2489 N CA -0.243 52.801 53.050 -0.011 0.000 0.942 2489 N CB 1.131 39.611 38.487 -0.013 0.000 1.210 2489 N HN 0.595 nan 8.380 nan 0.000 0.512 2490 E N 0.894 121.046 120.200 -0.081 0.000 2.209 2490 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 2490 E C 1.421 177.883 176.600 -0.230 0.000 0.993 2490 E CA 1.090 57.367 56.400 -0.206 0.000 0.819 2490 E CB -0.112 29.324 29.700 -0.440 0.000 0.745 2490 E HN 0.623 nan 8.360 nan 0.000 0.477 2491 c N 0.219 118.720 118.600 -0.164 0.000 2.422 2491 c HA -0.030 4.539 4.570 -0.000 0.000 0.286 2491 c C 2.132 176.166 174.090 -0.092 0.000 1.412 2491 c CA 0.238 56.490 56.329 -0.128 0.000 1.786 2491 c CB -1.028 41.441 42.510 -0.068 0.000 1.835 2491 c HN 0.405 nan 8.230 nan 0.000 0.533 2492 L N 0.422 121.599 121.223 -0.076 0.000 2.551 2492 L HA 0.032 4.371 4.340 -0.000 0.000 0.228 2492 L C 0.736 177.569 176.870 -0.062 0.000 1.153 2492 L CA 0.697 55.504 54.840 -0.056 0.000 0.851 2492 L CB -0.491 41.543 42.059 -0.041 0.000 0.959 2492 L HN 0.355 nan 8.230 nan 0.000 0.451 2493 D N 0.384 120.732 120.400 -0.086 0.000 2.274 2493 D HA 0.147 4.787 4.640 -0.000 0.000 0.239 2493 D C -1.701 174.547 176.300 -0.085 0.000 1.104 2493 D CA -2.163 51.788 54.000 -0.083 0.000 0.840 2493 D CB 1.990 42.730 40.800 -0.101 0.000 1.100 2493 D HN -0.172 nan 8.370 nan 0.000 0.477 2494 P HA -0.139 nan 4.420 nan 0.000 0.217 2494 P C 1.272 178.537 177.300 -0.058 0.000 1.148 2494 P CA 1.503 64.571 63.100 -0.054 0.000 0.828 2494 P CB 0.087 31.763 31.700 -0.039 0.000 0.783 2495 T N -5.087 109.430 114.554 -0.061 0.000 3.023 2495 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 2495 T C 0.815 175.474 174.700 -0.069 0.000 1.093 2495 T CA 0.517 62.585 62.100 -0.053 0.000 1.129 2495 T CB -1.443 67.401 68.868 -0.041 0.000 0.899 2495 T HN -0.013 nan 8.240 nan 0.000 0.491 2496 T N 2.213 116.695 114.554 -0.121 0.000 2.928 2496 T HA 0.244 4.593 4.350 -0.000 0.000 0.305 2496 T C 0.519 175.154 174.700 -0.110 0.000 1.035 2496 T CA 0.003 61.988 62.100 -0.191 0.000 1.145 2496 T CB -0.338 68.302 68.868 -0.380 0.000 0.963 2496 T HN 0.651 nan 8.240 nan 0.000 0.545 2497 c N 3.328 121.908 118.600 -0.033 0.000 3.442 2497 c HA -0.146 4.424 4.570 -0.000 0.000 0.288 2497 c C 0.927 175.019 174.090 0.003 0.000 1.238 2497 c CA -0.834 55.514 56.329 0.032 0.000 2.320 2497 c CB -2.653 39.879 42.510 0.037 0.000 1.459 2497 c HN 0.780 nan 8.230 nan 0.000 0.544 2498 I N 1.916 122.492 120.570 0.011 0.000 2.741 2498 I HA 0.066 4.235 4.170 -0.000 0.000 0.288 2498 I C 1.419 177.528 176.117 -0.013 0.000 1.192 2498 I CA 1.168 62.467 61.300 -0.001 0.000 1.426 2498 I CB 0.393 38.401 38.000 0.013 0.000 1.367 2498 I HN 0.790 nan 8.210 nan 0.000 0.563 2499 S N 2.987 118.659 115.700 -0.047 0.000 3.476 2499 S HA -0.153 4.317 4.470 -0.000 0.000 0.309 2499 S C 0.221 174.720 174.600 -0.169 0.000 1.222 2499 S CA 0.767 58.898 58.200 -0.117 0.000 0.922 2499 S CB -1.500 61.650 63.200 -0.083 0.000 1.023 2499 S HN 1.114 nan 8.310 nan 0.000 0.591 2500 G N 0.257 108.998 108.800 -0.097 0.000 2.766 2500 G HA2 0.613 4.573 3.960 -0.000 0.000 0.288 2500 G HA3 0.613 4.573 3.960 -0.000 0.000 0.288 2500 G C -1.479 173.388 174.900 -0.054 0.000 1.408 2500 G CA -0.791 44.259 45.100 -0.084 0.000 0.852 2500 G HN 0.155 nan 8.290 nan 0.000 0.487 2501 N N -0.009 118.669 118.700 -0.037 0.000 2.457 2501 N HA 0.257 4.996 4.740 -0.000 0.000 0.250 2501 N C -0.531 174.985 175.510 0.010 0.000 0.982 2501 N CA -0.207 52.831 53.050 -0.021 0.000 0.941 2501 N CB 1.909 40.382 38.487 -0.023 0.000 1.120 2501 N HN 0.516 nan 8.380 nan 0.000 0.505 2502 c N 2.917 121.523 118.600 0.010 0.000 2.604 2502 c HA 0.460 5.029 4.570 -0.000 0.000 0.396 2502 c C 0.216 174.332 174.090 0.044 0.000 1.282 2502 c CA 0.005 56.358 56.329 0.041 0.000 2.292 2502 c CB -0.195 42.301 42.510 -0.024 0.000 2.633 2502 c HN 0.471 nan 8.230 nan 0.000 0.620 2503 V N 6.109 126.076 119.914 0.087 0.000 2.532 2503 V HA 0.257 4.377 4.120 -0.000 0.000 0.294 2503 V C -0.212 175.941 176.094 0.100 0.000 1.036 2503 V CA -0.509 61.831 62.300 0.067 0.000 0.876 2503 V CB 1.420 33.275 31.823 0.054 0.000 1.012 2503 V HN 0.942 nan 8.190 nan 0.000 0.432 2504 N N 3.386 122.128 118.700 0.071 0.000 2.458 2504 N HA 0.372 5.112 4.740 -0.000 0.000 0.258 2504 N C 0.003 175.558 175.510 0.075 0.000 1.219 2504 N CA 0.641 53.742 53.050 0.084 0.000 0.902 2504 N CB 0.922 39.434 38.487 0.043 0.000 1.076 2504 N HN 0.911 nan 8.380 nan 0.000 0.455 2505 T N 0.189 114.796 114.554 0.089 0.000 2.883 2505 T HA 0.574 4.924 4.350 -0.000 0.000 0.296 2505 T C -2.971 171.758 174.700 0.049 0.000 1.117 2505 T CA -2.123 60.009 62.100 0.053 0.000 1.006 2505 T CB 1.722 70.611 68.868 0.035 0.000 1.191 2505 T HN 0.184 nan 8.240 nan 0.000 0.508 2506 P HA 0.422 nan 4.420 nan 0.000 0.271 2506 P C 1.036 178.351 177.300 0.025 0.000 1.233 2506 P CA 1.298 64.413 63.100 0.025 0.000 0.764 2506 P CB 0.464 32.173 31.700 0.015 0.000 0.825 2507 G N 2.920 111.740 108.800 0.033 0.000 4.045 2507 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.261 2507 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.261 2507 G C 0.864 175.801 174.900 0.060 0.000 1.772 2507 G CA 0.432 45.552 45.100 0.032 0.000 1.264 2507 G HN 0.613 nan 8.290 nan 0.000 0.609 2508 S N 0.124 115.852 115.700 0.047 0.000 3.798 2508 S HA 0.821 5.290 4.470 -0.000 0.000 0.185 2508 S C 0.176 174.908 174.600 0.221 0.000 0.882 2508 S CA 1.214 59.474 58.200 0.101 0.000 1.488 2508 S CB 0.651 63.782 63.200 -0.117 0.000 0.639 2508 S HN 2.355 nan 8.310 nan 0.000 0.687 2509 Y N -0.631 119.669 120.300 -0.001 0.000 2.810 2509 Y HA 0.695 5.245 4.550 -0.000 0.000 0.355 2509 Y C -1.403 174.496 175.900 -0.001 0.000 1.211 2509 Y CA -1.794 56.306 58.100 -0.001 0.000 1.112 2509 Y CB 0.485 38.943 38.460 -0.003 0.000 1.383 2509 Y HN 0.819 nan 8.280 nan 0.000 0.458 2510 I N -0.465 120.188 120.570 0.138 0.000 2.689 2510 I HA 0.830 5.000 4.170 -0.000 0.000 0.299 2510 I C -1.281 174.928 176.117 0.153 0.000 1.059 2510 I CA -1.006 60.322 61.300 0.047 0.000 1.055 2510 I CB 2.220 40.227 38.000 0.013 0.000 1.243 2510 I HN 0.742 nan 8.210 nan 0.000 0.425 2511 c N 3.651 122.313 118.600 0.104 0.000 2.281 2511 c HA 0.445 5.014 4.570 -0.000 0.000 0.325 2511 c C -0.091 174.029 174.090 0.049 0.000 1.282 2511 c CA -0.055 56.335 56.329 0.101 0.000 1.640 2511 c CB 0.242 42.819 42.510 0.111 0.000 2.288 2511 c HN 0.729 nan 8.230 nan 0.000 0.507 2512 D N 1.965 122.386 120.400 0.034 0.000 2.359 2512 D HA 0.357 4.996 4.640 -0.000 0.000 0.230 2512 D C -0.259 176.042 176.300 0.003 0.000 1.118 2512 D CA -0.108 53.903 54.000 0.018 0.000 0.844 2512 D CB 0.592 41.400 40.800 0.013 0.000 1.059 2512 D HN 0.590 nan 8.370 nan 0.000 0.493 2513 c N 5.267 123.875 118.600 0.013 0.000 2.536 2513 c HA 0.440 5.010 4.570 -0.000 0.000 0.396 2513 c C -1.628 172.453 174.090 -0.015 0.000 1.279 2513 c CA -1.117 55.213 56.329 0.002 0.000 2.148 2513 c CB 0.220 42.773 42.510 0.071 0.000 2.584 2513 c HN 0.621 nan 8.230 nan 0.000 0.579 2514 P HA 0.293 nan 4.420 nan 0.000 0.275 2514 P C -2.660 174.677 177.300 0.062 0.000 1.266 2514 P CA -1.022 62.024 63.100 -0.089 0.000 0.793 2514 P CB -0.381 31.152 31.700 -0.279 0.000 1.074 2515 P HA 0.032 nan 4.420 nan 0.000 0.268 2515 P C -0.236 177.235 177.300 0.286 0.000 1.204 2515 P CA 0.861 64.050 63.100 0.149 0.000 0.768 2515 P CB 0.085 31.846 31.700 0.102 0.000 0.842 2516 D N -0.881 119.654 120.400 0.225 0.000 2.704 2516 D HA -0.158 4.482 4.640 -0.000 0.000 0.186 2516 D C -0.205 176.136 176.300 0.068 0.000 0.957 2516 D CA 1.276 55.367 54.000 0.153 0.000 1.011 2516 D CB -1.438 39.439 40.800 0.128 0.000 1.064 2516 D HN 0.255 nan 8.370 nan 0.000 0.453 2517 F N 0.704 120.657 119.950 0.005 0.000 2.541 2517 F HA 0.633 5.160 4.527 -0.000 0.000 0.331 2517 F C 0.879 176.681 175.800 0.004 0.000 1.057 2517 F CA -0.410 57.588 58.000 -0.004 0.000 0.975 2517 F CB 1.309 40.302 39.000 -0.012 0.000 1.246 2517 F HN -0.370 nan 8.300 nan 0.000 0.484 2518 E N 0.580 120.893 120.200 0.189 0.000 2.416 2518 E HA 0.353 4.703 4.350 -0.000 0.000 0.273 2518 E C -1.497 175.165 176.600 0.103 0.000 0.935 2518 E CA -1.045 55.420 56.400 0.109 0.000 0.784 2518 E CB 3.080 32.814 29.700 0.056 0.000 1.301 2518 E HN 0.343 nan 8.360 nan 0.000 0.454 2519 L N 2.683 123.948 121.223 0.070 0.000 2.439 2519 L HA 0.089 4.429 4.340 -0.000 0.000 0.269 2519 L C 0.652 177.549 176.870 0.046 0.000 1.179 2519 L CA 0.060 54.934 54.840 0.057 0.000 0.828 2519 L CB 0.306 42.387 42.059 0.036 0.000 1.106 2519 L HN 0.490 nan 8.230 nan 0.000 0.467 2520 N N 3.364 122.091 118.700 0.045 0.000 2.408 2520 N HA 0.215 4.955 4.740 -0.000 0.000 0.260 2520 N C -2.247 173.277 175.510 0.023 0.000 1.242 2520 N CA -1.277 51.794 53.050 0.035 0.000 0.959 2520 N CB 0.209 38.719 38.487 0.039 0.000 1.201 2520 N HN 0.331 nan 8.380 nan 0.000 0.511 2521 P HA -0.138 nan 4.420 nan 0.000 0.217 2521 P C 0.955 178.259 177.300 0.007 0.000 1.151 2521 P CA 2.233 65.340 63.100 0.011 0.000 0.849 2521 P CB -0.131 31.575 31.700 0.011 0.000 0.787 2522 T N -4.861 109.700 114.554 0.011 0.000 3.122 2522 T HA 0.196 4.546 4.350 -0.000 0.000 0.250 2522 T C 0.597 175.298 174.700 0.002 0.000 1.067 2522 T CA -0.495 61.609 62.100 0.007 0.000 0.966 2522 T CB -0.754 68.124 68.868 0.017 0.000 1.002 2522 T HN 0.005 nan 8.240 nan 0.000 0.542 2523 R N 0.373 120.876 120.500 0.005 0.000 3.322 2523 R HA -0.123 4.217 4.340 -0.000 0.000 0.253 2523 R C 0.659 176.974 176.300 0.025 0.000 0.987 2523 R CA 0.680 56.779 56.100 -0.001 0.000 0.666 2523 R CB -2.432 27.840 30.300 -0.046 0.000 1.072 2523 R HN 0.614 nan 8.270 nan 0.000 0.447 2524 V N -4.345 115.610 119.914 0.067 0.000 3.477 2524 V HA 0.563 4.683 4.120 -0.000 0.000 0.297 2524 V C 0.818 176.979 176.094 0.112 0.000 1.433 2524 V CA 0.690 63.067 62.300 0.129 0.000 1.052 2524 V CB 1.361 33.252 31.823 0.114 0.000 0.895 2524 V HN 0.497 nan 8.190 nan 0.000 0.438 2525 G N -1.262 107.587 108.800 0.082 0.000 2.488 2525 G HA2 0.507 4.466 3.960 -0.000 0.000 0.301 2525 G HA3 0.507 4.466 3.960 -0.000 0.000 0.301 2525 G C -1.611 173.333 174.900 0.074 0.000 1.339 2525 G CA 0.003 45.145 45.100 0.070 0.000 0.803 2525 G HN 0.239 nan 8.290 nan 0.000 0.482 2526 c N -0.186 118.466 118.600 0.086 0.000 2.561 2526 c HA 0.953 5.523 4.570 -0.000 0.000 0.319 2526 c C 0.317 174.553 174.090 0.243 0.000 1.198 2526 c CA -0.394 56.024 56.329 0.150 0.000 1.665 2526 c CB 0.550 43.138 42.510 0.130 0.000 2.258 2526 c HN 1.149 nan 8.230 nan 0.000 0.493 2527 V N -1.229 118.839 119.914 0.257 0.000 3.206 2527 V HA 0.720 4.840 4.120 -0.000 0.000 0.305 2527 V C -1.626 174.420 176.094 -0.079 0.000 1.257 2527 V CA -0.429 61.962 62.300 0.151 0.000 1.057 2527 V CB 2.055 33.901 31.823 0.038 0.000 1.075 2527 V HN 0.782 nan 8.190 nan 0.000 0.443 2528 D N 1.181 121.342 120.400 -0.398 0.000 2.381 2528 D HA 0.486 5.126 4.640 -0.000 0.000 0.235 2528 D C 0.685 176.818 176.300 -0.279 0.000 1.068 2528 D CA 0.359 54.017 54.000 -0.570 0.000 0.832 2528 D CB 2.079 42.289 40.800 -0.982 0.000 1.101 2528 D HN 0.959 nan 8.370 nan 0.000 0.515 2529 T N 0.473 114.936 114.554 -0.152 0.000 3.134 2529 T HA 0.271 4.621 4.350 -0.000 0.000 0.260 2529 T C 1.035 175.724 174.700 -0.018 0.000 1.027 2529 T CA -0.420 61.636 62.100 -0.073 0.000 0.913 2529 T CB 0.266 69.112 68.868 -0.036 0.000 1.046 2529 T HN 0.173 nan 8.240 nan 0.000 0.553 2530 R N 1.249 121.753 120.500 0.006 0.000 2.822 2530 R HA 0.534 4.874 4.340 -0.000 0.000 0.277 2530 R C -0.389 176.035 176.300 0.206 0.000 1.102 2530 R CA -0.170 56.003 56.100 0.120 0.000 1.207 2530 R CB 0.214 30.652 30.300 0.230 0.000 1.139 2530 R HN 0.115 nan 8.270 nan 0.000 0.557 2531 S N -0.831 115.008 115.700 0.233 0.000 2.647 2531 S HA 0.577 5.047 4.470 -0.000 0.000 0.300 2531 S C -0.554 174.136 174.600 0.150 0.000 1.129 2531 S CA -0.747 57.595 58.200 0.237 0.000 1.029 2531 S CB 2.134 65.391 63.200 0.094 0.000 1.007 2531 S HN 0.761 nan 8.310 nan 0.000 0.484 2532 G N 2.080 111.004 108.800 0.206 0.000 2.949 2532 G HA2 0.577 4.537 3.960 -0.000 0.000 0.285 2532 G HA3 0.577 4.537 3.960 -0.000 0.000 0.285 2532 G C -1.386 173.329 174.900 -0.308 0.000 1.395 2532 G CA -0.735 44.051 45.100 -0.523 0.000 0.901 2532 G HN 0.509 nan 8.290 nan 0.000 0.519 2533 N N -1.178 117.267 118.700 -0.426 0.000 2.509 2533 N HA 0.414 5.154 4.740 -0.000 0.000 0.287 2533 N C -0.967 174.390 175.510 -0.254 0.000 1.121 2533 N CA -0.233 52.651 53.050 -0.276 0.000 0.977 2533 N CB 1.712 40.046 38.487 -0.255 0.000 1.167 2533 N HN 0.478 nan 8.380 nan 0.000 0.476 2534 c N 3.044 121.473 118.600 -0.285 0.000 2.329 2534 c HA 0.590 5.160 4.570 -0.000 0.000 0.329 2534 c C -1.037 172.794 174.090 -0.433 0.000 1.275 2534 c CA -0.539 55.723 56.329 -0.111 0.000 1.726 2534 c CB -1.351 41.177 42.510 0.029 0.000 2.291 2534 c HN 0.603 nan 8.230 nan 0.000 0.514 2535 Y N 4.375 124.723 120.300 0.080 0.000 2.429 2535 Y HA 0.462 5.012 4.550 -0.001 0.000 0.342 2535 Y C 0.506 176.440 175.900 0.058 0.000 1.004 2535 Y CA -0.817 57.313 58.100 0.050 0.000 1.075 2535 Y CB 1.444 39.926 38.460 0.037 0.000 1.214 2535 Y HN 0.562 nan 8.280 nan 0.000 0.455 2536 L N 0.950 122.280 121.223 0.178 0.000 2.477 2536 L HA 0.332 4.672 4.340 -0.000 0.000 0.220 2536 L C -0.609 176.334 176.870 0.121 0.000 1.106 2536 L CA 1.170 56.084 54.840 0.123 0.000 0.851 2536 L CB 0.021 42.130 42.059 0.083 0.000 0.994 2536 L HN 0.543 nan 8.230 nan 0.000 0.462 2537 D N -1.563 118.920 120.400 0.139 0.000 2.780 2537 D HA 0.392 5.031 4.640 -0.000 0.000 0.242 2537 D C 0.099 176.442 176.300 0.072 0.000 1.135 2537 D CA -0.164 53.892 54.000 0.094 0.000 0.859 2537 D CB 2.637 43.482 40.800 0.075 0.000 1.530 2537 D HN -0.068 nan 8.370 nan 0.000 0.493 2538 I N 1.289 121.890 120.570 0.051 0.000 5.294 2538 I HA 0.115 4.284 4.170 -0.000 0.000 0.370 2538 I C 1.294 177.424 176.117 0.022 0.000 1.158 2538 I CA 0.409 61.724 61.300 0.026 0.000 1.569 2538 I CB 0.441 38.462 38.000 0.034 0.000 1.944 2538 I HN 0.287 nan 8.210 nan 0.000 0.654 2539 R N 0.616 121.134 120.500 0.030 0.000 2.167 2539 R HA 0.298 4.637 4.340 -0.000 0.000 0.195 2539 R C -1.065 175.248 176.300 0.022 0.000 1.027 2539 R CA 0.522 56.637 56.100 0.024 0.000 1.114 2539 R CB -0.498 29.818 30.300 0.027 0.000 1.075 2539 R HN 0.072 nan 8.270 nan 0.000 0.538 2540 P HA -0.072 nan 4.420 nan 0.000 0.229 2540 P C 0.432 177.745 177.300 0.022 0.000 1.150 2540 P CA 1.035 64.150 63.100 0.025 0.000 0.765 2540 P CB 0.218 31.937 31.700 0.031 0.000 0.783 2541 R N -2.380 118.132 120.500 0.021 0.000 2.610 2541 R HA 0.277 4.617 4.340 -0.000 0.000 0.171 2541 R C 1.516 177.821 176.300 0.008 0.000 0.892 2541 R CA 1.018 57.127 56.100 0.015 0.000 1.086 2541 R CB -1.148 29.162 30.300 0.018 0.000 1.320 2541 R HN 0.131 nan 8.270 nan 0.000 0.582 2542 G N 1.715 110.519 108.800 0.006 0.000 2.546 2542 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.346 2542 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.346 2542 G C -0.594 174.303 174.900 -0.006 0.000 1.334 2542 G CA 0.894 45.994 45.100 0.000 0.000 0.925 2542 G HN 0.419 nan 8.290 nan 0.000 0.537 2543 D N -2.076 118.321 120.400 -0.006 0.000 2.783 2543 D HA 0.304 4.944 4.640 -0.000 0.000 0.253 2543 D C -1.150 175.147 176.300 -0.005 0.000 1.206 2543 D CA -0.595 53.400 54.000 -0.007 0.000 0.740 2543 D CB 0.564 41.355 40.800 -0.014 0.000 1.313 2543 D HN 0.407 nan 8.370 nan 0.000 0.427 2544 N N 1.339 120.036 118.700 -0.005 0.000 2.420 2544 N HA 0.517 5.256 4.740 -0.000 0.000 0.249 2544 N C 0.722 176.229 175.510 -0.005 0.000 1.033 2544 N CA 0.618 53.666 53.050 -0.003 0.000 0.944 2544 N CB 1.455 39.941 38.487 -0.002 0.000 1.113 2544 N HN 0.723 nan 8.380 nan 0.000 0.502 2545 G N 1.769 110.566 108.800 -0.004 0.000 3.031 2545 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.198 2545 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.198 2545 G C -0.347 174.549 174.900 -0.006 0.000 1.242 2545 G CA 0.391 45.488 45.100 -0.005 0.000 0.878 2545 G HN 0.717 nan 8.290 nan 0.000 0.493 2546 D N -0.981 119.413 120.400 -0.010 0.000 2.865 2546 D HA 0.549 5.189 4.640 -0.000 0.000 0.343 2546 D C -1.152 175.136 176.300 -0.019 0.000 1.372 2546 D CA 0.601 54.593 54.000 -0.013 0.000 0.862 2546 D CB 0.816 41.606 40.800 -0.016 0.000 1.425 2546 D HN 0.476 nan 8.370 nan 0.000 0.501 2547 T N -0.227 114.310 114.554 -0.029 0.000 2.916 2547 T HA 0.717 5.067 4.350 -0.000 0.000 0.305 2547 T C -0.864 173.796 174.700 -0.067 0.000 1.119 2547 T CA -0.412 61.665 62.100 -0.039 0.000 1.008 2547 T CB 1.648 70.498 68.868 -0.030 0.000 1.129 2547 T HN 0.722 nan 8.240 nan 0.000 0.480 2548 A N 0.993 123.770 122.820 -0.073 0.000 2.301 2548 A HA 0.626 4.946 4.320 -0.000 0.000 0.312 2548 A C 0.197 177.693 177.584 -0.148 0.000 1.182 2548 A CA -0.525 51.447 52.037 -0.108 0.000 0.826 2548 A CB 0.159 19.114 19.000 -0.075 0.000 1.134 2548 A HN 0.987 nan 8.150 nan 0.000 0.501 2549 c N 1.726 120.156 118.600 -0.283 0.000 2.452 2549 c HA 0.653 5.223 4.570 -0.000 0.000 0.379 2549 c C 1.251 175.204 174.090 -0.228 0.000 1.275 2549 c CA 0.031 56.122 56.329 -0.397 0.000 2.056 2549 c CB 0.379 42.271 42.510 -1.030 0.000 2.506 2549 c HN 0.951 nan 8.230 nan 0.000 0.560 2550 S N 2.120 117.813 115.700 -0.012 0.000 2.759 2550 S HA 0.457 4.927 4.470 -0.000 0.000 0.310 2550 S C -0.347 174.399 174.600 0.242 0.000 1.123 2550 S CA -0.413 57.852 58.200 0.109 0.000 0.959 2550 S CB 0.429 63.663 63.200 0.058 0.000 1.172 2550 S HN 0.935 nan 8.310 nan 0.000 0.539 2551 N N 1.594 120.392 118.700 0.164 0.000 2.620 2551 N HA -0.188 4.551 4.740 -0.000 0.000 0.293 2551 N C -0.695 174.878 175.510 0.104 0.000 1.178 2551 N CA 0.682 53.803 53.050 0.119 0.000 0.750 2551 N CB -0.653 37.887 38.487 0.088 0.000 0.949 2551 N HN 0.673 nan 8.380 nan 0.000 0.555 2552 E N 2.060 122.280 120.200 0.034 0.000 2.344 2552 E HA 0.155 4.504 4.350 -0.000 0.000 0.270 2552 E C 1.122 177.632 176.600 -0.150 0.000 1.021 2552 E CA -0.185 56.092 56.400 -0.206 0.000 0.887 2552 E CB 0.579 30.133 29.700 -0.245 0.000 0.997 2552 E HN 0.594 nan 8.360 nan 0.000 0.429 2553 I N 0.945 121.405 120.570 -0.185 0.000 4.240 2553 I HA 0.511 4.680 4.170 -0.000 0.000 0.331 2553 I C 0.430 176.468 176.117 -0.132 0.000 1.381 2553 I CA -0.492 60.737 61.300 -0.119 0.000 1.136 2553 I CB 1.045 38.999 38.000 -0.077 0.000 1.137 2553 I HN 0.402 nan 8.210 nan 0.000 0.411 2554 G N 0.766 109.463 108.800 -0.172 0.000 2.732 2554 G HA2 0.577 4.537 3.960 -0.000 0.000 0.296 2554 G HA3 0.577 4.537 3.960 -0.000 0.000 0.296 2554 G C -1.847 172.964 174.900 -0.149 0.000 1.448 2554 G CA -0.411 44.610 45.100 -0.131 0.000 0.911 2554 G HN -0.126 nan 8.290 nan 0.000 0.528 2555 V N 0.706 120.560 119.914 -0.101 0.000 2.588 2555 V HA 0.719 4.839 4.120 -0.000 0.000 0.304 2555 V C 1.039 177.105 176.094 -0.045 0.000 1.042 2555 V CA 0.679 62.924 62.300 -0.091 0.000 0.877 2555 V CB 1.306 33.079 31.823 -0.084 0.000 0.996 2555 V HN 2.277 nan 8.190 nan 0.000 0.425 2556 G N 3.884 112.665 108.800 -0.031 0.000 2.295 2556 G HA2 -0.124 3.835 3.960 -0.000 0.000 0.287 2556 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.287 2556 G C -0.077 174.857 174.900 0.056 0.000 1.055 2556 G CA 0.456 45.562 45.100 0.010 0.000 0.922 2556 G HN 1.405 nan 8.290 nan 0.000 0.503 2557 V N -2.397 117.587 119.914 0.118 0.000 3.211 2557 V HA 0.946 5.066 4.120 -0.000 0.000 0.319 2557 V C 0.991 177.209 176.094 0.207 0.000 1.096 2557 V CA -0.139 62.228 62.300 0.111 0.000 1.029 2557 V CB 1.471 33.333 31.823 0.065 0.000 1.137 2557 V HN 1.389 nan 8.190 nan 0.000 0.453 2558 S N 0.241 115.970 115.700 0.048 0.000 2.600 2558 S HA 0.239 4.709 4.470 -0.000 0.000 0.265 2558 S C 0.881 175.292 174.600 -0.316 0.000 1.325 2558 S CA 0.295 58.458 58.200 -0.062 0.000 1.002 2558 S CB 0.785 63.905 63.200 -0.134 0.000 0.921 2558 S HN 0.978 nan 8.310 nan 0.000 0.554 2559 K N 0.584 120.492 120.400 -0.820 0.000 2.097 2559 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 2559 K C 2.183 178.347 176.600 -0.728 0.000 1.050 2559 K CA 1.095 56.462 56.287 -1.532 0.000 0.938 2559 K CB -0.786 30.615 32.500 -1.831 0.000 0.718 2559 K HN 0.766 nan 8.250 nan 0.000 0.442 2560 A N 0.536 123.066 122.820 -0.485 0.000 1.930 2560 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 2560 A C 2.136 179.581 177.584 -0.233 0.000 1.175 2560 A CA 1.855 53.706 52.037 -0.311 0.000 0.627 2560 A CB -0.547 18.318 19.000 -0.226 0.000 0.815 2560 A HN 0.331 nan 8.150 nan 0.000 0.443 2561 S N -1.068 114.510 115.700 -0.205 0.000 2.359 2561 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 2561 S C 2.072 176.597 174.600 -0.124 0.000 1.035 2561 S CA 1.343 59.459 58.200 -0.140 0.000 1.018 2561 S CB -0.897 62.241 63.200 -0.103 0.000 0.876 2561 S HN 0.792 nan 8.310 nan 0.000 0.448 2562 c N 1.128 119.650 118.600 -0.131 0.000 2.455 2562 c HA -0.109 4.461 4.570 -0.000 0.000 0.281 2562 c C 2.939 177.001 174.090 -0.048 0.000 1.237 2562 c CA 0.970 57.267 56.329 -0.053 0.000 1.726 2562 c CB -1.501 41.028 42.510 0.032 0.000 2.068 2562 c HN 0.700 nan 8.230 nan 0.000 0.466 2563 c N 0.571 119.107 118.600 -0.107 0.000 2.435 2563 c HA -0.021 4.549 4.570 -0.000 0.000 0.279 2563 c C 2.569 176.628 174.090 -0.051 0.000 1.321 2563 c CA 1.050 57.347 56.329 -0.053 0.000 1.752 2563 c CB -1.836 40.613 42.510 -0.101 0.000 1.959 2563 c HN 0.810 nan 8.230 nan 0.000 0.500 2564 c N 0.053 118.575 118.600 -0.131 0.000 2.576 2564 c HA 0.131 4.700 4.570 -0.000 0.000 0.267 2564 c C 1.986 176.067 174.090 -0.015 0.000 1.364 2564 c CA 0.325 56.584 56.329 -0.117 0.000 1.723 2564 c CB -2.003 40.404 42.510 -0.173 0.000 1.778 2564 c HN 0.712 nan 8.230 nan 0.000 0.572 2565 S N -0.022 115.671 115.700 -0.012 0.000 4.093 2565 S HA 0.465 4.935 4.470 -0.000 0.000 0.213 2565 S C 0.660 175.299 174.600 0.066 0.000 1.039 2565 S CA -0.225 57.981 58.200 0.010 0.000 1.687 2565 S CB 0.005 63.181 63.200 -0.041 0.000 0.882 2565 S HN 0.349 nan 8.310 nan 0.000 0.701 2566 L N 1.587 122.853 121.223 0.071 0.000 2.653 2566 L HA 0.359 4.698 4.340 -0.000 0.000 0.231 2566 L C 1.179 178.099 176.870 0.084 0.000 1.153 2566 L CA -0.300 54.597 54.840 0.095 0.000 0.933 2566 L CB -0.709 41.428 42.059 0.130 0.000 1.175 2566 L HN 0.528 nan 8.230 nan 0.000 0.473 2567 G N -0.050 108.793 108.800 0.072 0.000 2.527 2567 G HA2 0.169 4.128 3.960 -0.000 0.000 0.248 2567 G HA3 0.169 4.128 3.960 -0.000 0.000 0.248 2567 G C 0.669 175.642 174.900 0.122 0.000 1.231 2567 G CA -0.235 44.922 45.100 0.095 0.000 0.838 2567 G HN 0.034 nan 8.290 nan 0.000 0.570 2568 K N -0.066 120.421 120.400 0.146 0.000 2.425 2568 K HA 0.411 4.731 4.320 -0.000 0.000 0.201 2568 K C 0.555 177.253 176.600 0.164 0.000 1.128 2568 K CA 0.423 56.794 56.287 0.140 0.000 1.000 2568 K CB 1.383 33.952 32.500 0.114 0.000 0.961 2568 K HN 0.611 nan 8.250 nan 0.000 0.555 2569 A N 0.267 123.223 122.820 0.228 0.000 2.606 2569 A HA 0.691 5.011 4.320 -0.000 0.000 0.293 2569 A C -2.219 175.628 177.584 0.439 0.000 1.082 2569 A CA -0.635 51.556 52.037 0.257 0.000 0.685 2569 A CB 1.268 20.358 19.000 0.151 0.000 1.284 2569 A HN 0.201 nan 8.150 nan 0.000 0.408 2570 W N 0.366 121.772 121.300 0.177 0.000 3.146 2570 W HA 0.532 5.192 4.660 -0.000 0.000 0.319 2570 W C 0.331 176.945 176.519 0.159 0.000 1.258 2570 W CA 0.915 58.380 57.345 0.199 0.000 1.189 2570 W CB 0.968 30.479 29.460 0.085 0.000 1.412 2570 W HN 2.338 nan 8.180 nan 0.000 0.567 2571 G N 1.526 109.736 108.800 -0.985 0.000 2.750 2571 G HA2 0.337 4.297 3.960 -0.000 0.000 0.228 2571 G HA3 0.337 4.297 3.960 -0.000 0.000 0.228 2571 G C -0.382 174.279 174.900 -0.398 0.000 1.367 2571 G CA 0.194 44.638 45.100 -1.094 0.000 0.871 2571 G HN 1.863 nan 8.290 nan 0.000 0.560 2572 T N -1.333 113.012 114.554 -0.348 0.000 3.578 2572 T HA 0.582 4.932 4.350 -0.000 0.000 0.329 2572 T C -2.253 172.360 174.700 -0.144 0.000 0.913 2572 T CA -0.525 61.462 62.100 -0.187 0.000 1.029 2572 T CB 1.426 70.213 68.868 -0.135 0.000 1.045 2572 T HN 0.800 nan 8.240 nan 0.000 0.460 2573 P HA 0.253 nan 4.420 nan 0.000 0.264 2573 P C 0.394 177.629 177.300 -0.109 0.000 1.183 2573 P CA -0.509 62.537 63.100 -0.091 0.000 0.763 2573 P CB 0.053 31.723 31.700 -0.050 0.000 0.807 2574 c N 2.313 120.836 118.600 -0.129 0.000 2.520 2574 c HA 0.265 4.834 4.570 -0.000 0.000 0.369 2574 c C 0.387 174.470 174.090 -0.011 0.000 1.244 2574 c CA -0.979 55.279 56.329 -0.117 0.000 1.677 2574 c CB -1.361 40.980 42.510 -0.282 0.000 2.324 2574 c HN 0.532 nan 8.230 nan 0.000 0.557 2575 E N 3.424 123.681 120.200 0.095 0.000 2.373 2575 E HA 0.150 4.500 4.350 -0.000 0.000 0.267 2575 E C 0.001 176.704 176.600 0.171 0.000 1.032 2575 E CA 0.005 56.499 56.400 0.157 0.000 0.889 2575 E CB 0.826 30.686 29.700 0.267 0.000 0.984 2575 E HN 0.833 nan 8.360 nan 0.000 0.425 2576 M N 2.889 122.563 119.600 0.123 0.000 2.185 2576 M HA 0.114 4.593 4.480 -0.000 0.000 0.357 2576 M C -0.751 175.631 176.300 0.136 0.000 1.260 2576 M CA -0.454 54.916 55.300 0.115 0.000 1.124 2576 M CB 0.470 33.117 32.600 0.078 0.000 1.600 2576 M HN 0.609 nan 8.290 nan 0.000 0.467 2577 c N 7.274 125.963 118.600 0.147 0.000 2.634 2577 c HA 0.190 4.760 4.570 -0.000 0.000 0.418 2577 c C -1.605 172.570 174.090 0.142 0.000 1.373 2577 c CA -0.916 55.496 56.329 0.138 0.000 1.756 2577 c CB -0.866 41.729 42.510 0.142 0.000 2.589 2577 c HN 0.572 nan 8.230 nan 0.000 0.602 2578 P HA 0.198 nan 4.420 nan 0.000 0.268 2578 P C -0.240 177.176 177.300 0.193 0.000 1.204 2578 P CA 0.265 63.463 63.100 0.163 0.000 0.768 2578 P CB 0.479 32.281 31.700 0.170 0.000 0.842 2579 A N 3.400 126.277 122.820 0.095 0.000 2.547 2579 A HA 0.064 4.384 4.320 -0.000 0.000 0.233 2579 A C 1.717 179.234 177.584 -0.111 0.000 1.067 2579 A CA 0.159 52.204 52.037 0.012 0.000 0.763 2579 A CB -0.258 18.740 19.000 -0.004 0.000 1.007 2579 A HN 0.547 nan 8.150 nan 0.000 0.506 2580 V N -0.053 119.679 119.914 -0.303 0.000 2.982 2580 V HA -0.185 3.935 4.120 -0.000 0.000 0.265 2580 V C 1.241 177.083 176.094 -0.421 0.000 1.122 2580 V CA 2.121 64.010 62.300 -0.686 0.000 1.143 2580 V CB -1.212 30.295 31.823 -0.526 0.000 0.726 2580 V HN 0.960 nan 8.190 nan 0.000 0.507 2581 N N 1.034 119.621 118.700 -0.188 0.000 2.203 2581 N HA 0.038 4.777 4.740 -0.000 0.000 0.207 2581 N C 0.591 176.081 175.510 -0.034 0.000 1.130 2581 N CA 0.590 53.581 53.050 -0.098 0.000 0.861 2581 N CB -0.141 38.306 38.487 -0.068 0.000 1.005 2581 N HN 0.722 nan 8.380 nan 0.000 0.507 2582 T N -2.253 112.298 114.554 -0.005 0.000 2.824 2582 T HA 0.285 4.635 4.350 -0.000 0.000 0.277 2582 T C 1.409 176.148 174.700 0.066 0.000 0.975 2582 T CA 0.004 62.127 62.100 0.037 0.000 0.966 2582 T CB 1.171 70.073 68.868 0.057 0.000 1.054 2582 T HN 0.120 nan 8.240 nan 0.000 0.533 2583 S N -0.156 115.573 115.700 0.047 0.000 2.414 2583 S HA -0.065 4.404 4.470 -0.000 0.000 0.227 2583 S C 1.646 176.273 174.600 0.045 0.000 1.022 2583 S CA 0.570 58.791 58.200 0.034 0.000 0.958 2583 S CB -0.667 62.538 63.200 0.009 0.000 0.797 2583 S HN 0.737 nan 8.310 nan 0.000 0.493 2584 E N 0.892 121.131 120.200 0.065 0.000 2.085 2584 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 2584 E C 1.671 178.341 176.600 0.116 0.000 0.994 2584 E CA 1.412 57.859 56.400 0.077 0.000 0.801 2584 E CB -0.560 29.199 29.700 0.099 0.000 0.743 2584 E HN 0.787 nan 8.360 nan 0.000 0.453 2585 Y N 0.740 121.052 120.300 0.019 0.000 2.365 2585 Y HA -0.058 4.492 4.550 -0.000 0.000 0.293 2585 Y C 2.045 177.955 175.900 0.016 0.000 1.119 2585 Y CA 1.239 59.353 58.100 0.023 0.000 1.203 2585 Y CB 0.089 38.561 38.460 0.020 0.000 1.026 2585 Y HN -0.136 nan 8.280 nan 0.000 0.549 2586 K N 0.717 121.250 120.400 0.222 0.000 2.063 2586 K HA -0.146 4.173 4.320 -0.000 0.000 0.208 2586 K C 1.695 178.311 176.600 0.027 0.000 1.048 2586 K CA 1.934 58.297 56.287 0.126 0.000 0.928 2586 K CB -0.702 31.841 32.500 0.072 0.000 0.713 2586 K HN 0.313 nan 8.250 nan 0.000 0.442 2587 I N 0.548 121.110 120.570 -0.012 0.000 2.163 2587 I HA -0.185 3.984 4.170 -0.000 0.000 0.240 2587 I C 2.236 178.337 176.117 -0.027 0.000 1.081 2587 I CA 0.908 62.153 61.300 -0.091 0.000 1.353 2587 I CB -1.117 36.759 38.000 -0.207 0.000 1.054 2587 I HN 0.215 nan 8.210 nan 0.000 0.407 2588 L N 0.635 121.873 121.223 0.025 0.000 2.093 2588 L HA -0.088 4.251 4.340 -0.000 0.000 0.208 2588 L C 0.965 177.761 176.870 -0.124 0.000 1.085 2588 L CA 1.483 56.351 54.840 0.046 0.000 0.755 2588 L CB -0.151 41.884 42.059 -0.040 0.000 0.904 2588 L HN 0.276 nan 8.230 nan 0.000 0.435 2589 c N 1.481 119.923 118.600 -0.262 0.000 2.787 2589 c HA 0.377 4.947 4.570 -0.000 0.000 0.265 2589 c C -1.100 172.941 174.090 -0.082 0.000 1.190 2589 c CA -1.039 55.131 56.329 -0.265 0.000 1.616 2589 c CB 0.020 42.142 42.510 -0.647 0.000 1.732 2589 c HN 0.352 nan 8.230 nan 0.000 0.433 2590 P HA -0.028 nan 4.420 nan 0.000 0.225 2590 P C 1.159 178.464 177.300 0.008 0.000 1.148 2590 P CA 1.429 64.530 63.100 0.001 0.000 0.779 2590 P CB 0.301 32.000 31.700 -0.003 0.000 0.780 2591 G N -1.399 107.409 108.800 0.013 0.000 3.453 2591 G HA2 0.475 4.435 3.960 -0.000 0.000 0.263 2591 G HA3 0.475 4.435 3.960 -0.000 0.000 0.263 2591 G C 0.609 175.534 174.900 0.042 0.000 1.060 2591 G CA 0.249 45.339 45.100 -0.017 0.000 0.793 2591 G HN 0.578 nan 8.290 nan 0.000 0.532 2592 G N 0.077 108.951 108.800 0.124 0.000 2.760 2592 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.246 2592 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.246 2592 G C -0.245 174.812 174.900 0.262 0.000 1.359 2592 G CA -0.330 44.900 45.100 0.215 0.000 0.861 2592 G HN 0.399 nan 8.290 nan 0.000 0.541 2593 E N 1.159 121.525 120.200 0.276 0.000 2.452 2593 E HA 0.380 4.730 4.350 -0.000 0.000 0.261 2593 E C 1.539 178.246 176.600 0.178 0.000 0.987 2593 E CA 1.744 58.278 56.400 0.223 0.000 0.926 2593 E CB 0.175 29.983 29.700 0.180 0.000 0.934 2593 E HN 2.389 nan 8.360 nan 0.000 0.452 2594 G N 3.488 112.294 108.800 0.011 0.000 2.195 2594 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 2594 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 2594 G C -0.134 174.323 174.900 -0.738 0.000 0.984 2594 G CA 0.236 45.149 45.100 -0.312 0.000 0.633 2594 G HN 0.406 nan 8.290 nan 0.000 0.525 2595 F N 0.036 119.930 119.950 -0.093 0.000 2.603 2595 F HA 0.846 5.373 4.527 -0.000 0.000 0.317 2595 F C 0.389 176.131 175.800 -0.096 0.000 1.066 2595 F CA -0.818 57.114 58.000 -0.112 0.000 0.941 2595 F CB 1.843 40.769 39.000 -0.124 0.000 1.291 2595 F HN 0.354 nan 8.300 nan 0.000 0.472 2596 R N 0.533 121.085 120.500 0.087 0.000 2.698 2596 R HA 0.720 5.060 4.340 -0.000 0.000 0.275 2596 R C -3.462 172.861 176.300 0.037 0.000 1.001 2596 R CA -2.139 53.971 56.100 0.016 0.000 0.896 2596 R CB 2.004 32.276 30.300 -0.046 0.000 1.218 2596 R HN 0.199 nan 8.270 nan 0.000 0.462 2597 P HA 0.011 nan 4.420 nan 0.000 0.276 2597 P C -0.940 176.371 177.300 0.018 0.000 1.230 2597 P CA -0.398 62.718 63.100 0.028 0.000 0.776 2597 P CB 0.629 32.347 31.700 0.030 0.000 0.888 2598 N N 4.556 123.273 118.700 0.028 0.000 2.454 2598 N HA -0.006 4.734 4.740 -0.000 0.000 0.260 2598 N C -1.468 174.050 175.510 0.013 0.000 1.218 2598 N CA -1.272 51.791 53.050 0.021 0.000 0.904 2598 N CB 0.496 39.001 38.487 0.029 0.000 1.065 2598 N HN 0.171 nan 8.380 nan 0.000 0.462 2599 P HA -0.119 nan 4.420 nan 0.000 0.217 2599 P C 1.063 178.368 177.300 0.009 0.000 1.148 2599 P CA 1.417 64.515 63.100 -0.002 0.000 0.828 2599 P CB 0.297 31.992 31.700 -0.009 0.000 0.783 2600 I N -1.662 118.916 120.570 0.012 0.000 2.556 2600 I HA -0.065 4.105 4.170 -0.000 0.000 0.251 2600 I C 2.266 178.396 176.117 0.021 0.000 1.105 2600 I CA 1.755 63.064 61.300 0.015 0.000 1.436 2600 I CB -0.999 37.009 38.000 0.014 0.000 1.139 2600 I HN 0.005 nan 8.210 nan 0.000 0.438 2601 T N -2.467 112.101 114.554 0.024 0.000 3.051 2601 T HA 0.117 4.467 4.350 -0.000 0.000 0.255 2601 T C 1.237 175.956 174.700 0.032 0.000 1.085 2601 T CA 0.546 62.662 62.100 0.028 0.000 1.109 2601 T CB 0.420 69.305 68.868 0.028 0.000 0.921 2601 T HN 0.056 nan 8.240 nan 0.000 0.488 2602 V N 0.141 120.074 119.914 0.032 0.000 2.612 2602 V HA -0.176 3.944 4.120 -0.000 0.000 0.144 2602 V C 0.541 176.656 176.094 0.034 0.000 0.487 2602 V CA 0.918 63.239 62.300 0.036 0.000 1.265 2602 V CB -2.244 29.603 31.823 0.041 0.000 1.456 2602 V HN 0.677 nan 8.190 nan 0.000 1.046 2603 I N 0.973 121.564 120.570 0.035 0.000 2.474 2603 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 2603 I C 0.572 176.718 176.117 0.048 0.000 1.048 2603 I CA -0.189 61.134 61.300 0.037 0.000 1.383 2603 I CB 1.051 39.075 38.000 0.040 0.000 1.412 2603 I HN 0.138 nan 8.210 nan 0.000 0.531 2604 L N 7.112 128.362 121.223 0.045 0.000 2.410 2604 L HA 0.175 4.515 4.340 -0.000 0.000 0.273 2604 L C 0.042 176.991 176.870 0.133 0.000 1.144 2604 L CA 0.386 55.267 54.840 0.067 0.000 0.863 2604 L CB 0.090 42.153 42.059 0.007 0.000 1.140 2604 L HN 0.631 nan 8.230 nan 0.000 0.463 2605 E N 1.437 121.746 120.200 0.181 0.000 2.343 2605 E HA 0.198 4.548 4.350 -0.000 0.000 0.270 2605 E C -1.273 175.456 176.600 0.216 0.000 0.895 2605 E CA -0.926 55.604 56.400 0.217 0.000 0.767 2605 E CB 2.272 32.046 29.700 0.123 0.000 1.248 2605 E HN 0.513 nan 8.360 nan 0.000 0.440 2606 D N 1.306 121.776 120.400 0.118 0.000 2.423 2606 D HA 0.059 4.698 4.640 -0.000 0.000 0.238 2606 D C -0.649 175.510 176.300 -0.236 0.000 1.142 2606 D CA 0.082 53.879 54.000 -0.339 0.000 0.884 2606 D CB 0.600 41.203 40.800 -0.329 0.000 1.199 2606 D HN 0.244 nan 8.370 nan 0.000 0.438 2607 I N 2.434 122.790 120.570 -0.356 0.000 2.396 2607 I HA 0.110 4.280 4.170 -0.000 0.000 0.292 2607 I C 0.269 176.281 176.117 -0.176 0.000 0.999 2607 I CA -0.384 60.789 61.300 -0.211 0.000 1.310 2607 I CB 1.250 39.123 38.000 -0.213 0.000 1.404 2607 I HN 0.412 nan 8.210 nan 0.000 0.496 2608 D N 5.883 126.209 120.400 -0.123 0.000 2.479 2608 D HA 0.092 4.732 4.640 -0.000 0.000 0.218 2608 D C 0.824 177.030 176.300 -0.157 0.000 1.131 2608 D CA -0.152 53.784 54.000 -0.106 0.000 0.916 2608 D CB 0.905 41.667 40.800 -0.064 0.000 1.022 2608 D HN 0.459 nan 8.370 nan 0.000 0.515 2609 E N 1.040 121.100 120.200 -0.234 0.000 2.097 2609 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 2609 E C 2.037 178.433 176.600 -0.340 0.000 1.000 2609 E CA 1.356 57.515 56.400 -0.402 0.000 0.804 2609 E CB -0.109 29.047 29.700 -0.908 0.000 0.740 2609 E HN 0.563 nan 8.360 nan 0.000 0.454 2610 c N 0.650 119.099 118.600 -0.252 0.000 2.413 2610 c HA -0.167 4.402 4.570 -0.000 0.000 0.276 2610 c C 2.538 176.556 174.090 -0.120 0.000 1.236 2610 c CA 0.840 57.072 56.329 -0.161 0.000 1.735 2610 c CB -0.960 41.501 42.510 -0.081 0.000 2.031 2610 c HN 0.484 nan 8.230 nan 0.000 0.474 2611 Q N 0.652 120.392 119.800 -0.100 0.000 1.990 2611 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 2611 Q C 2.076 178.025 176.000 -0.085 0.000 0.980 2611 Q CA 1.433 57.191 55.803 -0.076 0.000 0.832 2611 Q CB -0.264 28.440 28.738 -0.057 0.000 0.897 2611 Q HN 0.729 nan 8.270 nan 0.000 0.427 2612 E N 0.159 120.299 120.200 -0.100 0.000 2.230 2612 E HA 0.021 4.371 4.350 -0.000 0.000 0.192 2612 E C 0.469 177.003 176.600 -0.110 0.000 0.987 2612 E CA 0.451 56.796 56.400 -0.093 0.000 0.841 2612 E CB 0.399 30.048 29.700 -0.086 0.000 0.783 2612 E HN 0.244 nan 8.360 nan 0.000 0.481 2613 L N 1.908 123.038 121.223 -0.155 0.000 2.839 2613 L HA 0.224 4.564 4.340 -0.000 0.000 0.259 2613 L C -1.862 174.897 176.870 -0.185 0.000 1.369 2613 L CA -1.098 53.642 54.840 -0.166 0.000 0.845 2613 L CB 0.914 42.858 42.059 -0.191 0.000 1.181 2613 L HN -0.101 nan 8.230 nan 0.000 0.529 2614 P HA -0.172 nan 4.420 nan 0.000 0.221 2614 P C 1.509 178.749 177.300 -0.099 0.000 1.145 2614 P CA 1.303 64.330 63.100 -0.121 0.000 0.795 2614 P CB 0.290 31.937 31.700 -0.088 0.000 0.775 2615 G N 0.334 109.078 108.800 -0.094 0.000 2.535 2615 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 2615 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 2615 G C 1.480 176.352 174.900 -0.045 0.000 1.122 2615 G CA 0.058 45.118 45.100 -0.066 0.000 0.769 2615 G HN 0.280 nan 8.290 nan 0.000 0.549 2616 L N -0.710 120.466 121.223 -0.078 0.000 2.610 2616 L HA 0.190 4.530 4.340 -0.000 0.000 0.232 2616 L C 1.045 177.948 176.870 0.055 0.000 1.149 2616 L CA -0.094 54.733 54.840 -0.021 0.000 0.872 2616 L CB 0.190 42.165 42.059 -0.140 0.000 0.992 2616 L HN 0.306 nan 8.230 nan 0.000 0.447 2617 c N 0.643 119.251 118.600 0.013 0.000 3.181 2617 c HA 0.177 4.746 4.570 -0.000 0.000 0.216 2617 c C 0.379 174.472 174.090 0.005 0.000 1.834 2617 c CA -0.713 55.643 56.329 0.044 0.000 1.208 2617 c CB -0.376 42.178 42.510 0.073 0.000 2.103 2617 c HN 0.243 nan 8.230 nan 0.000 0.579 2618 Q N 0.737 120.536 119.800 -0.003 0.000 2.244 2618 Q HA 0.309 4.648 4.340 -0.000 0.000 0.276 2618 Q C 1.311 177.291 176.000 -0.034 0.000 1.122 2618 Q CA 1.668 57.458 55.803 -0.021 0.000 0.920 2618 Q CB 0.778 29.505 28.738 -0.017 0.000 1.186 2618 Q HN 1.160 nan 8.270 nan 0.000 0.393 2619 G N 2.375 111.143 108.800 -0.053 0.000 2.157 2619 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.248 2619 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.248 2619 G C 0.360 175.215 174.900 -0.076 0.000 0.979 2619 G CA -0.133 44.914 45.100 -0.088 0.000 0.650 2619 G HN 0.849 nan 8.290 nan 0.000 0.529 2620 G N -0.928 107.851 108.800 -0.036 0.000 3.013 2620 G HA2 0.649 4.609 3.960 -0.000 0.000 0.278 2620 G HA3 0.649 4.609 3.960 -0.000 0.000 0.278 2620 G C -0.656 174.241 174.900 -0.005 0.000 1.353 2620 G CA -0.188 44.903 45.100 -0.016 0.000 1.043 2620 G HN 0.450 nan 8.290 nan 0.000 0.523 2621 K N -0.485 119.920 120.400 0.008 0.000 2.253 2621 K HA 0.400 4.720 4.320 -0.000 0.000 0.277 2621 K C -0.914 175.709 176.600 0.038 0.000 1.053 2621 K CA -0.527 55.768 56.287 0.014 0.000 0.892 2621 K CB 0.833 33.340 32.500 0.011 0.000 1.102 2621 K HN 0.405 nan 8.250 nan 0.000 0.469 2622 c N 6.837 125.459 118.600 0.037 0.000 2.347 2622 c HA 0.533 5.103 4.570 -0.000 0.000 0.353 2622 c C -0.218 173.913 174.090 0.068 0.000 1.273 2622 c CA -0.642 55.728 56.329 0.069 0.000 1.861 2622 c CB -0.886 41.636 42.510 0.020 0.000 2.420 2622 c HN 0.809 nan 8.230 nan 0.000 0.542 2623 I N 6.168 126.806 120.570 0.113 0.000 2.439 2623 I HA 0.260 4.430 4.170 -0.000 0.000 0.283 2623 I C -0.309 175.889 176.117 0.135 0.000 1.023 2623 I CA -0.253 61.101 61.300 0.091 0.000 1.100 2623 I CB 1.167 39.209 38.000 0.070 0.000 1.238 2623 I HN 0.686 nan 8.210 nan 0.000 0.445 2624 N N 4.713 123.473 118.700 0.100 0.000 2.520 2624 N HA 0.341 5.081 4.740 -0.000 0.000 0.273 2624 N C -0.403 175.175 175.510 0.113 0.000 1.155 2624 N CA 0.066 53.186 53.050 0.116 0.000 0.967 2624 N CB 0.973 39.486 38.487 0.043 0.000 1.092 2624 N HN 0.695 nan 8.380 nan 0.000 0.457 2625 T N 0.119 114.752 114.554 0.131 0.000 2.916 2625 T HA 0.382 4.731 4.350 -0.000 0.000 0.292 2625 T C -0.326 174.450 174.700 0.128 0.000 1.064 2625 T CA -0.825 61.353 62.100 0.129 0.000 1.011 2625 T CB 0.377 69.311 68.868 0.109 0.000 1.152 2625 T HN 0.324 nan 8.240 nan 0.000 0.510 2626 F N 1.822 121.792 119.950 0.034 0.000 2.502 2626 F HA 0.455 4.982 4.527 -0.001 0.000 0.361 2626 F C 1.413 177.241 175.800 0.047 0.000 1.157 2626 F CA 1.020 59.051 58.000 0.051 0.000 1.096 2626 F CB -0.712 38.356 39.000 0.115 0.000 1.141 2626 F HN 1.146 nan 8.300 nan 0.000 0.579 2627 G N 2.473 110.947 108.800 -0.544 0.000 2.259 2627 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 2627 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 2627 G C 0.317 175.060 174.900 -0.262 0.000 1.001 2627 G CA 0.217 44.993 45.100 -0.539 0.000 0.627 2627 G HN 1.001 nan 8.290 nan 0.000 0.501 2628 S N -1.277 114.366 115.700 -0.095 0.000 4.261 2628 S HA 0.900 5.370 4.470 -0.000 0.000 0.262 2628 S C -1.025 173.716 174.600 0.233 0.000 1.063 2628 S CA 0.802 59.028 58.200 0.042 0.000 1.355 2628 S CB 0.577 63.745 63.200 -0.052 0.000 1.629 2628 S HN 1.927 nan 8.310 nan 0.000 0.658 2629 F N -0.060 119.866 119.950 -0.040 0.000 2.952 2629 F HA 0.600 5.127 4.527 -0.000 0.000 0.329 2629 F C -2.108 173.687 175.800 -0.009 0.000 1.137 2629 F CA -0.981 57.004 58.000 -0.025 0.000 0.889 2629 F CB 0.724 39.702 39.000 -0.038 0.000 1.335 2629 F HN 0.516 nan 8.300 nan 0.000 0.449 2630 Q N 1.100 120.949 119.800 0.082 0.000 2.375 2630 Q HA 0.618 4.958 4.340 -0.000 0.000 0.271 2630 Q C -1.789 174.294 176.000 0.138 0.000 1.074 2630 Q CA -1.007 54.782 55.803 -0.024 0.000 0.808 2630 Q CB 2.831 31.569 28.738 -0.001 0.000 1.327 2630 Q HN 0.902 nan 8.270 nan 0.000 0.441 2631 c N 2.563 121.205 118.600 0.069 0.000 2.381 2631 c HA 0.572 5.142 4.570 -0.000 0.000 0.328 2631 c C -1.045 173.076 174.090 0.052 0.000 1.190 2631 c CA -0.413 55.984 56.329 0.114 0.000 1.369 2631 c CB 0.260 42.877 42.510 0.179 0.000 2.029 2631 c HN 0.825 nan 8.230 nan 0.000 0.448 2632 R N 4.622 125.146 120.500 0.041 0.000 2.393 2632 R HA 0.549 4.888 4.340 -0.000 0.000 0.315 2632 R C -0.618 175.688 176.300 0.010 0.000 0.952 2632 R CA -0.331 55.780 56.100 0.019 0.000 0.842 2632 R CB 1.178 31.486 30.300 0.013 0.000 1.163 2632 R HN 0.745 nan 8.270 nan 0.000 0.450 2633 c N 4.571 123.170 118.600 -0.001 0.000 2.539 2633 c HA 0.364 4.934 4.570 -0.000 0.000 0.392 2633 c C -1.359 172.726 174.090 -0.009 0.000 1.269 2633 c CA -1.149 55.176 56.329 -0.006 0.000 2.250 2633 c CB 0.232 42.737 42.510 -0.007 0.000 2.584 2633 c HN 0.634 nan 8.230 nan 0.000 0.589 2634 P HA 0.088 nan 4.420 nan 0.000 0.271 2634 P C -0.370 176.973 177.300 0.073 0.000 1.233 2634 P CA 0.117 63.249 63.100 0.053 0.000 0.789 2634 P CB 0.103 31.843 31.700 0.066 0.000 0.951 2635 T N 0.848 115.420 114.554 0.030 0.000 2.866 2635 T HA 0.278 4.628 4.350 -0.000 0.000 0.293 2635 T C 1.389 176.032 174.700 -0.096 0.000 1.005 2635 T CA 1.492 63.569 62.100 -0.039 0.000 1.162 2635 T CB -0.536 68.321 68.868 -0.020 0.000 0.968 2635 T HN 0.859 nan 8.240 nan 0.000 0.530 2636 G N 2.037 110.676 108.800 -0.267 0.000 2.175 2636 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.244 2636 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.244 2636 G C -0.230 174.210 174.900 -0.766 0.000 0.982 2636 G CA -0.223 44.611 45.100 -0.444 0.000 0.641 2636 G HN 0.703 nan 8.290 nan 0.000 0.527 2637 Y N -0.968 119.093 120.300 -0.397 0.000 2.536 2637 Y HA 0.754 5.303 4.550 -0.000 0.000 0.347 2637 Y C -0.034 175.472 175.900 -0.657 0.000 1.000 2637 Y CA -1.346 56.571 58.100 -0.307 0.000 1.051 2637 Y CB 1.539 39.928 38.460 -0.118 0.000 1.259 2637 Y HN 0.128 nan 8.280 nan 0.000 0.468 2638 Y N 0.817 121.214 120.300 0.162 0.000 2.499 2638 Y HA 0.395 4.944 4.550 -0.000 0.000 0.347 2638 Y C -0.486 175.466 175.900 0.087 0.000 0.987 2638 Y CA -1.175 56.980 58.100 0.092 0.000 1.044 2638 Y CB 1.632 40.123 38.460 0.052 0.000 1.245 2638 Y HN 0.398 nan 8.280 nan 0.000 0.461 2639 L N 4.085 125.419 121.223 0.184 0.000 2.530 2639 L HA 0.090 4.430 4.340 -0.000 0.000 0.273 2639 L C 0.111 177.055 176.870 0.124 0.000 1.141 2639 L CA 0.102 55.018 54.840 0.127 0.000 0.905 2639 L CB 0.019 42.135 42.059 0.094 0.000 1.202 2639 L HN 0.732 nan 8.230 nan 0.000 0.473 2640 N N 4.785 123.550 118.700 0.108 0.000 2.406 2640 N HA -0.061 4.678 4.740 -0.000 0.000 0.265 2640 N C 0.863 176.416 175.510 0.072 0.000 1.203 2640 N CA 0.006 53.108 53.050 0.087 0.000 0.945 2640 N CB 0.831 39.364 38.487 0.077 0.000 1.165 2640 N HN 0.589 nan 8.380 nan 0.000 0.485 2641 E N 2.267 122.505 120.200 0.064 0.000 2.331 2641 E HA -0.172 4.177 4.350 -0.000 0.000 0.199 2641 E C 0.064 176.697 176.600 0.054 0.000 1.008 2641 E CA 1.128 57.561 56.400 0.056 0.000 0.843 2641 E CB 0.364 30.091 29.700 0.045 0.000 0.761 2641 E HN 0.633 nan 8.360 nan 0.000 0.507 2642 D N -1.039 119.392 120.400 0.051 0.000 2.338 2642 D HA -0.048 4.592 4.640 -0.000 0.000 0.224 2642 D C 1.952 178.283 176.300 0.051 0.000 0.967 2642 D CA 1.542 55.571 54.000 0.048 0.000 0.896 2642 D CB -0.046 40.779 40.800 0.041 0.000 1.028 2642 D HN 0.225 nan 8.370 nan 0.000 0.493 2643 T N -2.206 112.378 114.554 0.051 0.000 3.065 2643 T HA 0.107 4.456 4.350 -0.000 0.000 0.252 2643 T C 0.968 175.697 174.700 0.048 0.000 1.099 2643 T CA -0.124 62.005 62.100 0.048 0.000 1.063 2643 T CB 0.418 69.311 68.868 0.043 0.000 0.948 2643 T HN -0.135 nan 8.240 nan 0.000 0.506 2644 R N -0.065 120.469 120.500 0.057 0.000 3.776 2644 R HA -0.099 4.241 4.340 -0.000 0.000 0.312 2644 R C -0.835 175.494 176.300 0.049 0.000 1.181 2644 R CA 0.419 56.556 56.100 0.062 0.000 0.836 2644 R CB -2.703 27.632 30.300 0.058 0.000 1.324 2644 R HN 0.500 nan 8.270 nan 0.000 0.501 2645 V N 0.277 120.219 119.914 0.048 0.000 2.513 2645 V HA 0.219 4.339 4.120 -0.000 0.000 0.299 2645 V C 1.170 177.293 176.094 0.050 0.000 1.035 2645 V CA -0.862 61.459 62.300 0.035 0.000 0.889 2645 V CB 2.254 34.095 31.823 0.029 0.000 0.988 2645 V HN 0.237 nan 8.190 nan 0.000 0.440 2646 c N 4.703 123.318 118.600 0.025 0.000 2.658 2646 c HA 0.367 4.936 4.570 -0.000 0.000 0.376 2646 c C 0.555 174.693 174.090 0.080 0.000 1.202 2646 c CA 0.515 56.869 56.329 0.042 0.000 1.435 2646 c CB -2.671 39.823 42.510 -0.027 0.000 2.076 2646 c HN 1.127 nan 8.230 nan 0.000 0.569 2647 D N 0.000 120.492 120.400 0.153 0.000 6.856 2647 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 2647 D CA 0.000 54.117 54.000 0.195 0.000 0.868 2647 D CB 0.000 40.975 40.800 0.291 0.000 0.688 2647 D HN 0.000 nan 8.370 nan 0.000 0.683