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 3mqm_1_A DATA FIRST_RESID 2431 DATA SEQUENCE SMEVARAARL AQIFKEICDG IISYKDSSRQ ALAAPLLNLP PKKKNADYYE DATA SEQUENCE KISDPLDLIT IEKQILTGYY KTVEAFDADM LKVFRNAEKY YGRKSPVGRD DATA SEQUENCE VCRLRKAYYN ARHEASAQID EIVGET 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 2431 S HA 0.000 nan 4.470 nan 0.000 0.327 2431 S C 0.000 174.595 174.600 -0.009 0.000 1.055 2431 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 2431 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2432 M N 1.699 121.293 119.600 -0.010 0.000 2.233 2432 M HA 0.349 4.829 4.480 -0.001 0.000 0.355 2432 M C 1.390 177.683 176.300 -0.012 0.000 1.191 2432 M CA -0.293 55.001 55.300 -0.010 0.000 1.101 2432 M CB 1.258 33.852 32.600 -0.009 0.000 1.592 2432 M HN 1.025 nan 8.290 nan 0.000 0.461 2433 E N 3.209 123.403 120.200 -0.009 0.000 2.038 2433 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 2433 E C 1.387 177.979 176.600 -0.013 0.000 1.000 2433 E CA 1.767 58.161 56.400 -0.009 0.000 0.803 2433 E CB 0.052 29.749 29.700 -0.006 0.000 0.750 2433 E HN 0.696 nan 8.360 nan 0.000 0.448 2434 V N 0.920 120.827 119.914 -0.011 0.000 2.453 2434 V HA -0.285 3.834 4.120 -0.001 0.000 0.252 2434 V C 2.274 178.355 176.094 -0.021 0.000 1.068 2434 V CA 2.258 64.550 62.300 -0.013 0.000 1.070 2434 V CB -0.590 31.228 31.823 -0.009 0.000 0.664 2434 V HN 0.489 nan 8.190 nan 0.000 0.461 2435 A N -0.104 122.703 122.820 -0.022 0.000 1.858 2435 A HA -0.212 4.108 4.320 -0.001 0.000 0.216 2435 A C 2.291 179.851 177.584 -0.041 0.000 1.190 2435 A CA 1.854 53.874 52.037 -0.028 0.000 0.617 2435 A CB -0.647 18.339 19.000 -0.023 0.000 0.827 2435 A HN 0.570 nan 8.150 nan 0.000 0.443 2436 R N -0.577 119.901 120.500 -0.037 0.000 2.094 2436 R HA -0.188 4.151 4.340 -0.001 0.000 0.239 2436 R C 2.433 178.689 176.300 -0.074 0.000 1.137 2436 R CA 1.504 57.575 56.100 -0.048 0.000 0.943 2436 R CB -0.598 29.684 30.300 -0.031 0.000 0.850 2436 R HN 0.516 nan 8.270 nan 0.000 0.433 2437 A N 0.794 123.580 122.820 -0.057 0.000 2.070 2437 A HA -0.090 4.230 4.320 -0.001 0.000 0.220 2437 A C 2.251 179.773 177.584 -0.103 0.000 1.159 2437 A CA 1.659 53.655 52.037 -0.067 0.000 0.656 2437 A CB -0.419 18.570 19.000 -0.018 0.000 0.800 2437 A HN 0.453 nan 8.150 nan 0.000 0.453 2438 A N -0.251 122.519 122.820 -0.084 0.000 1.898 2438 A HA -0.037 4.283 4.320 -0.001 0.000 0.214 2438 A C 2.211 179.718 177.584 -0.128 0.000 1.183 2438 A CA 0.960 52.945 52.037 -0.086 0.000 0.622 2438 A CB -0.380 18.589 19.000 -0.052 0.000 0.824 2438 A HN 0.480 nan 8.150 nan 0.000 0.444 2439 R N -0.263 120.162 120.500 -0.124 0.000 2.091 2439 R HA -0.105 4.234 4.340 -0.001 0.000 0.238 2439 R C 2.035 178.193 176.300 -0.237 0.000 1.136 2439 R CA 1.482 57.500 56.100 -0.138 0.000 0.959 2439 R CB -0.703 29.537 30.300 -0.100 0.000 0.856 2439 R HN 0.501 nan 8.270 nan 0.000 0.437 2440 L N 0.240 121.260 121.223 -0.339 0.000 2.005 2440 L HA -0.137 4.203 4.340 -0.001 0.000 0.207 2440 L C 2.805 179.051 176.870 -1.040 0.000 1.072 2440 L CA 1.224 55.645 54.840 -0.699 0.000 0.744 2440 L CB -0.800 40.831 42.059 -0.715 0.000 0.895 2440 L HN 0.204 nan 8.230 nan 0.000 0.433 2441 A N -0.208 122.214 122.820 -0.663 0.000 1.940 2441 A HA -0.368 3.952 4.320 -0.001 0.000 0.221 2441 A C 2.193 179.626 177.584 -0.251 0.000 1.190 2441 A CA 2.451 54.267 52.037 -0.369 0.000 0.647 2441 A CB -0.706 18.222 19.000 -0.120 0.000 0.821 2441 A HN 0.456 nan 8.150 nan 0.000 0.457 2442 Q N -0.067 119.606 119.800 -0.211 0.000 2.084 2442 Q HA -0.072 4.268 4.340 -0.001 0.000 0.202 2442 Q C 1.756 177.694 176.000 -0.103 0.000 0.978 2442 Q CA 1.910 57.645 55.803 -0.114 0.000 0.844 2442 Q CB -0.474 28.210 28.738 -0.090 0.000 0.898 2442 Q HN 0.725 nan 8.270 nan 0.000 0.426 2443 I N -0.449 120.016 120.570 -0.176 0.000 2.202 2443 I HA -0.227 3.943 4.170 -0.001 0.000 0.242 2443 I C 1.612 177.741 176.117 0.021 0.000 1.091 2443 I CA 0.787 62.038 61.300 -0.083 0.000 1.368 2443 I CB -0.386 37.551 38.000 -0.106 0.000 1.058 2443 I HN 0.138 nan 8.210 nan 0.000 0.410 2444 F N 1.389 121.171 119.950 -0.280 0.000 2.126 2444 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 2444 F C 2.538 178.179 175.800 -0.265 0.000 1.096 2444 F CA 1.323 58.965 58.000 -0.598 0.000 1.255 2444 F CB -1.260 37.115 39.000 -1.041 0.000 0.997 2444 F HN 0.070 nan 8.300 nan 0.000 0.479 2445 K N 0.684 121.113 120.400 0.049 0.000 2.057 2445 K HA -0.198 4.122 4.320 -0.001 0.000 0.207 2445 K C 1.875 178.532 176.600 0.095 0.000 1.049 2445 K CA 1.734 58.067 56.287 0.076 0.000 0.931 2445 K CB -0.144 32.386 32.500 0.049 0.000 0.714 2445 K HN 0.246 nan 8.250 nan 0.000 0.440 2446 E N 0.476 120.723 120.200 0.078 0.000 2.077 2446 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 2446 E C 2.038 178.719 176.600 0.135 0.000 0.989 2446 E CA 1.573 58.026 56.400 0.089 0.000 0.800 2446 E CB -0.089 29.650 29.700 0.064 0.000 0.746 2446 E HN 0.367 nan 8.360 nan 0.000 0.452 2447 I N 0.359 121.038 120.570 0.182 0.000 2.163 2447 I HA -0.286 3.883 4.170 -0.001 0.000 0.240 2447 I C 2.676 178.971 176.117 0.297 0.000 1.081 2447 I CA 0.564 62.017 61.300 0.255 0.000 1.353 2447 I CB -0.296 37.916 38.000 0.354 0.000 1.054 2447 I HN 0.285 nan 8.210 nan 0.000 0.407 2448 C N 1.244 120.745 119.300 0.334 0.000 2.411 2448 C HA -0.187 4.273 4.460 -0.001 0.000 0.279 2448 C C 2.380 177.474 174.990 0.173 0.000 1.288 2448 C CA 1.359 60.536 59.018 0.266 0.000 1.764 2448 C CB -1.188 26.720 27.740 0.281 0.000 1.974 2448 C HN 0.485 nan 8.230 nan 0.000 0.498 2449 D N 0.071 120.562 120.400 0.151 0.000 2.183 2449 D HA 0.022 4.661 4.640 -0.001 0.000 0.203 2449 D C 2.348 178.727 176.300 0.131 0.000 0.969 2449 D CA 1.477 55.548 54.000 0.118 0.000 0.842 2449 D CB -0.752 40.104 40.800 0.093 0.000 0.957 2449 D HN 0.630 nan 8.370 nan 0.000 0.484 2450 G N 0.983 109.875 108.800 0.154 0.000 2.422 2450 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.218 2450 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.218 2450 G C 1.547 176.580 174.900 0.221 0.000 1.146 2450 G CA 0.221 45.429 45.100 0.179 0.000 0.769 2450 G HN 0.162 nan 8.290 nan 0.000 0.547 2451 I N 0.995 121.680 120.570 0.192 0.000 2.233 2451 I HA -0.021 4.149 4.170 -0.001 0.000 0.243 2451 I C 2.809 179.022 176.117 0.161 0.000 1.093 2451 I CA 0.692 62.089 61.300 0.163 0.000 1.380 2451 I CB -0.979 37.117 38.000 0.160 0.000 1.067 2451 I HN 0.169 nan 8.210 nan 0.000 0.413 2452 I N 0.963 121.612 120.570 0.132 0.000 2.226 2452 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 2452 I C 2.596 178.778 176.117 0.108 0.000 1.100 2452 I CA 1.841 63.203 61.300 0.103 0.000 1.374 2452 I CB -0.290 37.758 38.000 0.080 0.000 1.057 2452 I HN 0.278 nan 8.210 nan 0.000 0.413 2453 S N -0.513 115.258 115.700 0.119 0.000 2.496 2453 S HA -0.127 4.343 4.470 -0.001 0.000 0.224 2453 S C 0.882 175.546 174.600 0.107 0.000 0.996 2453 S CA -0.229 58.026 58.200 0.092 0.000 0.927 2453 S CB -0.614 62.629 63.200 0.073 0.000 0.774 2453 S HN 0.358 nan 8.310 nan 0.000 0.524 2454 Y N 3.359 123.677 120.300 0.031 0.000 2.895 2454 Y HA 0.154 4.703 4.550 -0.002 0.000 0.334 2454 Y C 0.285 176.190 175.900 0.008 0.000 1.261 2454 Y CA 0.589 58.701 58.100 0.021 0.000 1.560 2454 Y CB 0.257 38.731 38.460 0.023 0.000 1.253 2454 Y HN 0.203 nan 8.280 nan 0.000 0.582 2455 K N 4.842 124.989 120.400 -0.422 0.000 2.371 2455 K HA 0.235 4.554 4.320 -0.001 0.000 0.251 2455 K C -1.033 175.347 176.600 -0.367 0.000 0.934 2455 K CA -1.154 54.979 56.287 -0.256 0.000 0.798 2455 K CB 1.366 33.772 32.500 -0.156 0.000 1.204 2455 K HN 0.636 nan 8.250 nan 0.000 0.427 2456 D N 0.367 120.674 120.400 -0.156 0.000 2.358 2456 D HA 0.034 4.674 4.640 -0.001 0.000 0.244 2456 D C 0.532 176.770 176.300 -0.105 0.000 1.163 2456 D CA -0.325 53.611 54.000 -0.107 0.000 0.945 2456 D CB 0.699 41.486 40.800 -0.023 0.000 1.152 2456 D HN 0.316 nan 8.370 nan 0.000 0.451 2457 S N 0.146 115.800 115.700 -0.077 0.000 2.399 2457 S HA -0.228 4.242 4.470 -0.001 0.000 0.235 2457 S C 1.692 176.263 174.600 -0.047 0.000 1.063 2457 S CA 1.724 59.889 58.200 -0.058 0.000 1.070 2457 S CB -0.599 62.579 63.200 -0.038 0.000 0.904 2457 S HN 0.604 nan 8.310 nan 0.000 0.456 2458 S N 0.604 116.281 115.700 -0.038 0.000 2.584 2458 S HA 0.095 4.565 4.470 -0.001 0.000 0.240 2458 S C 0.911 175.492 174.600 -0.032 0.000 0.975 2458 S CA 0.381 58.564 58.200 -0.029 0.000 0.949 2458 S CB -0.341 62.846 63.200 -0.021 0.000 0.761 2458 S HN 0.479 nan 8.310 nan 0.000 0.536 2459 R N -0.001 120.472 120.500 -0.046 0.000 4.000 2459 R HA -0.221 4.119 4.340 -0.001 0.000 0.362 2459 R C 0.039 176.320 176.300 -0.032 0.000 1.183 2459 R CA 1.159 57.233 56.100 -0.044 0.000 1.011 2459 R CB -1.516 28.764 30.300 -0.032 0.000 1.501 2459 R HN 0.691 nan 8.270 nan 0.000 0.553 2460 Q N 0.015 119.798 119.800 -0.028 0.000 2.230 2460 Q HA 0.614 4.953 4.340 -0.001 0.000 0.253 2460 Q C -0.669 175.327 176.000 -0.007 0.000 0.919 2460 Q CA 0.038 55.832 55.803 -0.015 0.000 0.908 2460 Q CB 1.866 30.597 28.738 -0.012 0.000 1.245 2460 Q HN 0.283 nan 8.270 nan 0.000 0.437 2461 A N 5.361 128.183 122.820 0.004 0.000 2.376 2461 A HA 0.253 4.573 4.320 -0.001 0.000 0.298 2461 A C 0.580 178.187 177.584 0.040 0.000 1.271 2461 A CA -0.526 51.526 52.037 0.026 0.000 0.926 2461 A CB -0.281 18.734 19.000 0.025 0.000 1.141 2461 A HN 1.047 nan 8.150 nan 0.000 0.539 2462 L N 2.277 123.547 121.223 0.078 0.000 2.127 2462 L HA -0.219 4.120 4.340 -0.001 0.000 0.211 2462 L C 2.640 179.537 176.870 0.045 0.000 1.089 2462 L CA 1.627 56.509 54.840 0.069 0.000 0.757 2462 L CB -0.344 41.794 42.059 0.132 0.000 0.899 2462 L HN 0.778 nan 8.230 nan 0.000 0.434 2463 A N -0.333 122.531 122.820 0.073 0.000 2.235 2463 A HA 0.177 4.497 4.320 -0.001 0.000 0.208 2463 A C 2.412 180.016 177.584 0.033 0.000 1.172 2463 A CA 0.911 52.985 52.037 0.062 0.000 0.786 2463 A CB -0.366 18.688 19.000 0.090 0.000 0.804 2463 A HN 0.364 nan 8.150 nan 0.000 0.479 2464 A N 1.568 124.398 122.820 0.018 0.000 1.883 2464 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 2464 A C 0.231 177.806 177.584 -0.014 0.000 1.186 2464 A CA 1.874 53.912 52.037 0.002 0.000 0.624 2464 A CB -1.607 17.391 19.000 -0.004 0.000 0.822 2464 A HN 0.469 nan 8.150 nan 0.000 0.444 2465 P HA -0.072 nan 4.420 nan 0.000 0.222 2465 P C 0.778 178.062 177.300 -0.026 0.000 1.147 2465 P CA 0.646 63.709 63.100 -0.061 0.000 0.790 2465 P CB -0.038 31.570 31.700 -0.154 0.000 0.780 2466 L N -1.908 119.314 121.223 -0.002 0.000 2.591 2466 L HA 0.106 4.445 4.340 -0.001 0.000 0.228 2466 L C 2.091 178.957 176.870 -0.006 0.000 1.133 2466 L CA 0.821 55.670 54.840 0.015 0.000 0.880 2466 L CB -1.271 40.817 42.059 0.049 0.000 1.033 2466 L HN -0.044 nan 8.230 nan 0.000 0.450 2467 L N -1.138 120.080 121.223 -0.008 0.000 2.095 2467 L HA -0.015 4.325 4.340 -0.001 0.000 0.204 2467 L C 0.691 177.550 176.870 -0.017 0.000 1.080 2467 L CA 0.630 55.466 54.840 -0.007 0.000 0.759 2467 L CB -0.041 42.019 42.059 0.001 0.000 0.914 2467 L HN 0.292 nan 8.230 nan 0.000 0.439 2468 N N -0.523 118.160 118.700 -0.028 0.000 2.314 2468 N HA 0.350 5.090 4.740 -0.001 0.000 0.294 2468 N C -1.017 174.449 175.510 -0.073 0.000 1.029 2468 N CA -0.450 52.578 53.050 -0.036 0.000 0.845 2468 N CB 1.345 39.815 38.487 -0.028 0.000 1.321 2468 N HN -0.065 nan 8.380 nan 0.000 0.481 2469 L N 3.713 124.893 121.223 -0.072 0.000 2.455 2469 L HA 0.300 4.640 4.340 -0.001 0.000 0.272 2469 L C -1.694 175.092 176.870 -0.141 0.000 1.174 2469 L CA -1.461 53.294 54.840 -0.141 0.000 0.869 2469 L CB 0.328 42.373 42.059 -0.024 0.000 1.130 2469 L HN 0.469 nan 8.230 nan 0.000 0.474 2470 P HA 0.040 nan 4.420 nan 0.000 0.262 2470 P C -2.441 174.865 177.300 0.010 0.000 1.182 2470 P CA -0.825 62.159 63.100 -0.193 0.000 0.761 2470 P CB -0.203 31.259 31.700 -0.397 0.000 0.795 2471 P HA -0.008 nan 4.420 nan 0.000 0.263 2471 P C 1.153 178.479 177.300 0.043 0.000 1.195 2471 P CA 0.484 63.600 63.100 0.027 0.000 0.762 2471 P CB 0.218 31.919 31.700 0.002 0.000 0.799 2472 K N 5.088 125.451 120.400 -0.062 0.000 2.044 2472 K HA -0.252 4.068 4.320 -0.001 0.000 0.210 2472 K C 1.727 178.281 176.600 -0.076 0.000 1.049 2472 K CA 1.986 58.134 56.287 -0.231 0.000 0.927 2472 K CB -1.370 30.827 32.500 -0.504 0.000 0.713 2472 K HN 0.471 nan 8.250 nan 0.000 0.443 2473 K N -0.185 120.179 120.400 -0.060 0.000 2.074 2473 K HA -0.128 4.191 4.320 -0.001 0.000 0.209 2473 K C 2.111 178.714 176.600 0.007 0.000 1.048 2473 K CA 1.823 58.093 56.287 -0.028 0.000 0.926 2473 K CB -0.023 32.462 32.500 -0.026 0.000 0.713 2473 K HN 0.255 nan 8.250 nan 0.000 0.444 2474 K N 0.752 121.166 120.400 0.023 0.000 2.399 2474 K HA 0.158 4.478 4.320 -0.001 0.000 0.204 2474 K C -0.133 176.510 176.600 0.072 0.000 1.023 2474 K CA -0.016 56.295 56.287 0.041 0.000 1.127 2474 K CB 0.206 32.725 32.500 0.031 0.000 0.856 2474 K HN 0.302 nan 8.250 nan 0.000 0.514 2475 N N 0.233 118.996 118.700 0.106 0.000 2.642 2475 N HA 0.201 4.940 4.740 -0.001 0.000 0.308 2475 N C 0.635 176.302 175.510 0.261 0.000 1.914 2475 N CA 0.209 53.357 53.050 0.164 0.000 0.893 2475 N CB 1.485 40.043 38.487 0.120 0.000 1.322 2475 N HN 0.185 nan 8.380 nan 0.000 0.490 2476 A N 1.199 124.127 122.820 0.179 0.000 2.024 2476 A HA -0.207 4.113 4.320 -0.001 0.000 0.220 2476 A C 1.996 179.704 177.584 0.208 0.000 1.164 2476 A CA 1.515 53.658 52.037 0.176 0.000 0.643 2476 A CB -0.191 18.862 19.000 0.087 0.000 0.806 2476 A HN 0.499 nan 8.150 nan 0.000 0.451 2477 D N -1.781 118.734 120.400 0.192 0.000 2.219 2477 D HA -0.225 4.414 4.640 -0.001 0.000 0.205 2477 D C 1.734 178.166 176.300 0.221 0.000 0.970 2477 D CA 1.289 55.397 54.000 0.180 0.000 0.851 2477 D CB -0.561 40.338 40.800 0.165 0.000 0.943 2477 D HN 0.538 nan 8.370 nan 0.000 0.488 2478 Y N 0.981 121.335 120.300 0.091 0.000 2.089 2478 Y HA -0.244 4.306 4.550 -0.001 0.000 0.282 2478 Y C 1.798 177.583 175.900 -0.193 0.000 1.139 2478 Y CA 1.746 59.724 58.100 -0.203 0.000 1.123 2478 Y CB -0.685 37.427 38.460 -0.579 0.000 0.980 2478 Y HN -0.133 nan 8.280 nan 0.000 0.493 2479 Y N -0.103 120.227 120.300 0.051 0.000 2.632 2479 Y HA 0.035 4.585 4.550 -0.000 0.000 0.301 2479 Y C 2.442 178.316 175.900 -0.044 0.000 1.172 2479 Y CA 0.917 59.013 58.100 -0.008 0.000 1.328 2479 Y CB -0.662 37.835 38.460 0.062 0.000 1.016 2479 Y HN 0.370 nan 8.280 nan 0.000 0.529 2480 E N 0.854 121.102 120.200 0.080 0.000 2.140 2480 E HA -0.031 4.319 4.350 -0.001 0.000 0.191 2480 E C 2.069 178.650 176.600 -0.032 0.000 0.973 2480 E CA 1.218 57.637 56.400 0.032 0.000 0.829 2480 E CB -0.667 29.062 29.700 0.048 0.000 0.781 2480 E HN 0.486 nan 8.360 nan 0.000 0.466 2481 K N -0.210 120.142 120.400 -0.079 0.000 2.243 2481 K HA 0.433 4.753 4.320 -0.001 0.000 0.201 2481 K C 0.784 177.266 176.600 -0.198 0.000 1.051 2481 K CA 0.915 57.137 56.287 -0.109 0.000 0.970 2481 K CB 0.068 32.540 32.500 -0.047 0.000 0.755 2481 K HN 0.331 nan 8.250 nan 0.000 0.465 2482 I N 0.842 121.197 120.570 -0.358 0.000 2.378 2482 I HA 0.242 4.412 4.170 -0.001 0.000 0.291 2482 I C 0.909 176.909 176.117 -0.195 0.000 0.992 2482 I CA -0.462 60.621 61.300 -0.361 0.000 1.154 2482 I CB 2.092 39.688 38.000 -0.674 0.000 1.315 2482 I HN 0.107 nan 8.210 nan 0.000 0.448 2483 S N 2.556 118.192 115.700 -0.107 0.000 2.404 2483 S HA 0.042 4.512 4.470 -0.001 0.000 0.223 2483 S C 0.574 175.166 174.600 -0.014 0.000 1.040 2483 S CA 0.528 58.705 58.200 -0.039 0.000 0.957 2483 S CB 0.033 63.216 63.200 -0.028 0.000 0.826 2483 S HN 0.663 nan 8.310 nan 0.000 0.491 2484 D N 2.266 122.648 120.400 -0.029 0.000 2.517 2484 D HA 0.330 4.969 4.640 -0.001 0.000 0.301 2484 D C -2.843 173.452 176.300 -0.008 0.000 1.202 2484 D CA -2.225 51.773 54.000 -0.003 0.000 0.910 2484 D CB 0.980 41.779 40.800 -0.002 0.000 1.021 2484 D HN 0.126 nan 8.370 nan 0.000 0.499 2485 P HA 0.337 nan 4.420 nan 0.000 0.279 2485 P C -0.796 176.528 177.300 0.040 0.000 1.239 2485 P CA -0.726 62.391 63.100 0.027 0.000 0.789 2485 P CB 1.702 33.441 31.700 0.065 0.000 0.933 2486 L N 3.007 124.244 121.223 0.022 0.000 2.505 2486 L HA 0.531 4.871 4.340 -0.001 0.000 0.259 2486 L C -1.497 175.361 176.870 -0.020 0.000 0.952 2486 L CA -0.403 54.437 54.840 -0.001 0.000 0.840 2486 L CB 2.133 44.180 42.059 -0.019 0.000 1.358 2486 L HN 0.400 nan 8.230 nan 0.000 0.409 2487 D N 2.708 123.093 120.400 -0.025 0.000 2.374 2487 D HA 0.345 4.985 4.640 -0.001 0.000 0.239 2487 D C 0.781 177.055 176.300 -0.043 0.000 0.991 2487 D CA -0.643 53.336 54.000 -0.036 0.000 0.960 2487 D CB 1.106 41.889 40.800 -0.029 0.000 1.284 2487 D HN 0.516 nan 8.370 nan 0.000 0.512 2488 L N 0.120 121.316 121.223 -0.046 0.000 2.131 2488 L HA -0.068 4.272 4.340 -0.001 0.000 0.210 2488 L C 2.288 179.158 176.870 -0.000 0.000 1.092 2488 L CA 0.745 55.562 54.840 -0.037 0.000 0.759 2488 L CB -0.400 41.644 42.059 -0.026 0.000 0.903 2488 L HN 0.461 nan 8.230 nan 0.000 0.435 2489 I N -0.329 120.241 120.570 0.000 0.000 2.163 2489 I HA -0.302 3.868 4.170 -0.001 0.000 0.243 2489 I C 2.504 178.627 176.117 0.010 0.000 1.085 2489 I CA 1.696 63.002 61.300 0.009 0.000 1.347 2489 I CB -0.489 37.513 38.000 0.002 0.000 1.044 2489 I HN 0.292 nan 8.210 nan 0.000 0.408 2490 T N 1.313 115.865 114.554 -0.003 0.000 2.684 2490 T HA -0.150 4.200 4.350 -0.001 0.000 0.267 2490 T C 1.928 176.631 174.700 0.005 0.000 1.036 2490 T CA 1.368 63.457 62.100 -0.018 0.000 1.148 2490 T CB -0.280 68.568 68.868 -0.034 0.000 0.863 2490 T HN 0.245 nan 8.240 nan 0.000 0.436 2491 I N 0.855 121.454 120.570 0.049 0.000 2.163 2491 I HA -0.187 3.983 4.170 -0.001 0.000 0.243 2491 I C 2.781 179.016 176.117 0.197 0.000 1.085 2491 I CA 1.491 62.890 61.300 0.164 0.000 1.347 2491 I CB -0.471 37.586 38.000 0.095 0.000 1.044 2491 I HN 0.231 nan 8.210 nan 0.000 0.408 2492 E N 1.428 121.699 120.200 0.119 0.000 2.118 2492 E HA -0.272 4.078 4.350 -0.001 0.000 0.195 2492 E C 2.121 178.781 176.600 0.101 0.000 0.992 2492 E CA 1.613 58.081 56.400 0.115 0.000 0.804 2492 E CB -0.091 29.654 29.700 0.075 0.000 0.741 2492 E HN 0.264 nan 8.360 nan 0.000 0.458 2493 K N -0.126 120.311 120.400 0.062 0.000 1.984 2493 K HA -0.185 4.134 4.320 -0.001 0.000 0.209 2493 K C 2.245 178.864 176.600 0.030 0.000 1.046 2493 K CA 1.637 57.941 56.287 0.030 0.000 0.934 2493 K CB -0.101 32.395 32.500 -0.007 0.000 0.717 2493 K HN 0.151 nan 8.250 nan 0.000 0.438 2494 Q N 0.482 120.278 119.800 -0.007 0.000 2.181 2494 Q HA -0.147 4.192 4.340 -0.001 0.000 0.205 2494 Q C 2.118 178.217 176.000 0.165 0.000 0.980 2494 Q CA 1.492 57.246 55.803 -0.082 0.000 0.862 2494 Q CB -0.134 28.295 28.738 -0.514 0.000 0.905 2494 Q HN 0.392 nan 8.270 nan 0.000 0.429 2495 I N 0.590 121.359 120.570 0.332 0.000 2.127 2495 I HA -0.330 3.840 4.170 -0.001 0.000 0.241 2495 I C 2.037 178.281 176.117 0.210 0.000 1.075 2495 I CA 1.250 62.783 61.300 0.389 0.000 1.334 2495 I CB -0.307 37.859 38.000 0.277 0.000 1.040 2495 I HN 0.246 nan 8.210 nan 0.000 0.405 2496 L N -0.095 121.207 121.223 0.131 0.000 2.263 2496 L HA -0.241 4.099 4.340 -0.001 0.000 0.216 2496 L C 2.343 179.253 176.870 0.067 0.000 1.111 2496 L CA 1.318 56.204 54.840 0.077 0.000 0.773 2496 L CB -0.942 41.149 42.059 0.055 0.000 0.906 2496 L HN 0.304 nan 8.230 nan 0.000 0.439 2497 T N -0.914 113.691 114.554 0.084 0.000 3.043 2497 T HA 0.075 4.424 4.350 -0.001 0.000 0.263 2497 T C 1.358 176.108 174.700 0.083 0.000 1.094 2497 T CA 0.922 63.066 62.100 0.073 0.000 1.127 2497 T CB 0.083 68.996 68.868 0.076 0.000 0.905 2497 T HN 0.637 nan 8.240 nan 0.000 0.490 2498 G N 0.546 109.414 108.800 0.114 0.000 2.147 2498 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.244 2498 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.244 2498 G C 0.518 175.495 174.900 0.127 0.000 1.005 2498 G CA 0.440 45.604 45.100 0.108 0.000 0.713 2498 G HN 0.599 nan 8.290 nan 0.000 0.515 2499 Y N 0.138 120.420 120.300 -0.031 0.000 2.315 2499 Y HA 0.149 4.698 4.550 -0.001 0.000 0.288 2499 Y C 0.980 176.742 175.900 -0.230 0.000 1.154 2499 Y CA 1.248 59.239 58.100 -0.182 0.000 1.229 2499 Y CB 0.077 38.331 38.460 -0.343 0.000 0.980 2499 Y HN 0.355 nan 8.280 nan 0.000 0.540 2500 Y N 2.656 123.104 120.300 0.247 0.000 2.434 2500 Y HA 0.239 4.789 4.550 -0.000 0.000 0.341 2500 Y C 1.050 177.088 175.900 0.230 0.000 0.965 2500 Y CA -1.113 57.126 58.100 0.231 0.000 1.205 2500 Y CB 0.730 39.443 38.460 0.422 0.000 1.121 2500 Y HN 0.017 nan 8.280 nan 0.000 0.507 2501 K N 0.123 120.651 120.400 0.214 0.000 2.334 2501 K HA 0.120 4.440 4.320 -0.001 0.000 0.195 2501 K C 0.260 176.966 176.600 0.176 0.000 1.045 2501 K CA 0.452 56.819 56.287 0.132 0.000 1.004 2501 K CB 0.139 32.655 32.500 0.027 0.000 0.837 2501 K HN 0.568 nan 8.250 nan 0.000 0.510 2502 T N -3.062 111.635 114.554 0.237 0.000 2.916 2502 T HA 0.320 4.670 4.350 -0.001 0.000 0.292 2502 T C 0.820 175.725 174.700 0.342 0.000 1.055 2502 T CA -0.719 61.529 62.100 0.247 0.000 1.009 2502 T CB 1.952 70.908 68.868 0.146 0.000 1.118 2502 T HN -0.193 nan 8.240 nan 0.000 0.497 2503 V N 0.866 120.976 119.914 0.326 0.000 2.667 2503 V HA -0.028 4.091 4.120 -0.001 0.000 0.252 2503 V C 2.250 178.410 176.094 0.111 0.000 1.065 2503 V CA 1.948 64.379 62.300 0.219 0.000 1.083 2503 V CB -0.893 31.090 31.823 0.265 0.000 0.692 2503 V HN 0.961 nan 8.190 nan 0.000 0.468 2504 E N 0.623 120.890 120.200 0.112 0.000 2.110 2504 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 2504 E C 2.237 178.881 176.600 0.074 0.000 0.988 2504 E CA 1.523 57.968 56.400 0.075 0.000 0.804 2504 E CB -0.557 29.182 29.700 0.064 0.000 0.745 2504 E HN 0.672 nan 8.360 nan 0.000 0.458 2505 A N 0.181 123.079 122.820 0.130 0.000 1.898 2505 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 2505 A C 2.036 179.753 177.584 0.223 0.000 1.181 2505 A CA 1.096 53.254 52.037 0.201 0.000 0.620 2505 A CB -0.689 18.470 19.000 0.265 0.000 0.819 2505 A HN 0.323 nan 8.150 nan 0.000 0.442 2506 F N 1.447 121.294 119.950 -0.172 0.000 2.051 2506 F HA -0.166 4.361 4.527 -0.000 0.000 0.296 2506 F C 1.818 177.396 175.800 -0.370 0.000 1.122 2506 F CA 2.009 59.603 58.000 -0.677 0.000 1.201 2506 F CB -0.606 37.654 39.000 -1.233 0.000 0.978 2506 F HN 0.240 nan 8.300 nan 0.000 0.472 2507 D N 0.519 120.736 120.400 -0.305 0.000 2.133 2507 D HA -0.250 4.389 4.640 -0.001 0.000 0.192 2507 D C 2.353 178.511 176.300 -0.237 0.000 1.001 2507 D CA 1.876 55.742 54.000 -0.224 0.000 0.844 2507 D CB -0.837 39.966 40.800 0.004 0.000 0.944 2507 D HN 0.391 nan 8.370 nan 0.000 0.447 2508 A N 0.808 123.555 122.820 -0.122 0.000 1.877 2508 A HA -0.212 4.108 4.320 -0.001 0.000 0.216 2508 A C 1.950 179.459 177.584 -0.125 0.000 1.186 2508 A CA 2.019 54.013 52.037 -0.071 0.000 0.620 2508 A CB -0.556 18.448 19.000 0.008 0.000 0.822 2508 A HN 0.069 nan 8.150 nan 0.000 0.443 2509 D N -0.665 119.663 120.400 -0.121 0.000 2.097 2509 D HA -0.125 4.515 4.640 -0.001 0.000 0.195 2509 D C 2.117 178.190 176.300 -0.379 0.000 0.989 2509 D CA 1.221 55.142 54.000 -0.131 0.000 0.827 2509 D CB -0.297 40.553 40.800 0.085 0.000 0.966 2509 D HN 0.246 nan 8.370 nan 0.000 0.456 2510 M N 0.084 119.280 119.600 -0.675 0.000 2.080 2510 M HA -0.114 4.366 4.480 -0.001 0.000 0.260 2510 M C 2.375 178.056 176.300 -1.031 0.000 1.068 2510 M CA 1.056 55.750 55.300 -1.011 0.000 1.109 2510 M CB -0.945 30.752 32.600 -1.506 0.000 1.342 2510 M HN 0.093 nan 8.290 nan 0.000 0.405 2511 L N -0.558 120.284 121.223 -0.635 0.000 2.275 2511 L HA -0.187 4.152 4.340 -0.001 0.000 0.215 2511 L C 2.490 179.245 176.870 -0.192 0.000 1.119 2511 L CA 0.919 55.573 54.840 -0.310 0.000 0.790 2511 L CB -0.656 41.373 42.059 -0.048 0.000 0.919 2511 L HN 0.362 nan 8.230 nan 0.000 0.443 2512 K N 0.369 120.643 120.400 -0.210 0.000 2.097 2512 K HA -0.114 4.206 4.320 -0.001 0.000 0.205 2512 K C 1.985 178.514 176.600 -0.118 0.000 1.050 2512 K CA 0.964 57.182 56.287 -0.115 0.000 0.938 2512 K CB 0.132 32.579 32.500 -0.088 0.000 0.718 2512 K HN 0.051 nan 8.250 nan 0.000 0.442 2513 V N 1.137 120.908 119.914 -0.238 0.000 2.407 2513 V HA -0.217 3.903 4.120 -0.001 0.000 0.248 2513 V C 2.019 178.067 176.094 -0.078 0.000 1.055 2513 V CA 1.558 63.737 62.300 -0.201 0.000 1.049 2513 V CB -0.587 31.030 31.823 -0.344 0.000 0.662 2513 V HN 0.224 nan 8.190 nan 0.000 0.455 2514 F N 1.127 121.017 119.950 -0.100 0.000 2.163 2514 F HA -0.050 4.477 4.527 0.001 0.000 0.297 2514 F C 2.772 178.561 175.800 -0.019 0.000 1.094 2514 F CA 1.443 59.398 58.000 -0.074 0.000 1.290 2514 F CB -1.536 37.392 39.000 -0.120 0.000 1.017 2514 F HN 0.132 nan 8.300 nan 0.000 0.483 2515 R N 0.771 121.368 120.500 0.162 0.000 2.070 2515 R HA -0.151 4.189 4.340 -0.001 0.000 0.233 2515 R C 1.899 178.250 176.300 0.085 0.000 1.137 2515 R CA 1.895 58.056 56.100 0.102 0.000 0.945 2515 R CB -1.953 28.382 30.300 0.057 0.000 0.845 2515 R HN 0.302 nan 8.270 nan 0.000 0.430 2516 N N 0.745 119.481 118.700 0.060 0.000 2.192 2516 N HA -0.140 4.600 4.740 -0.001 0.000 0.188 2516 N C 1.922 177.520 175.510 0.146 0.000 1.013 2516 N CA 1.859 54.939 53.050 0.050 0.000 0.863 2516 N CB -0.435 38.067 38.487 0.025 0.000 0.990 2516 N HN 0.647 nan 8.380 nan 0.000 0.430 2517 A N 1.028 123.977 122.820 0.215 0.000 1.872 2517 A HA -0.083 4.237 4.320 -0.001 0.000 0.214 2517 A C 2.080 179.883 177.584 0.365 0.000 1.187 2517 A CA 1.190 53.446 52.037 0.364 0.000 0.614 2517 A CB -0.411 18.770 19.000 0.301 0.000 0.826 2517 A HN 0.316 nan 8.150 nan 0.000 0.442 2518 E N -0.135 120.194 120.200 0.215 0.000 2.106 2518 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 2518 E C 2.438 179.105 176.600 0.112 0.000 0.984 2518 E CA 1.461 57.952 56.400 0.152 0.000 0.806 2518 E CB -0.232 29.525 29.700 0.094 0.000 0.750 2518 E HN 0.632 nan 8.360 nan 0.000 0.458 2519 K N 0.713 121.167 120.400 0.090 0.000 2.097 2519 K HA -0.184 4.136 4.320 -0.001 0.000 0.205 2519 K C 1.732 178.344 176.600 0.020 0.000 1.050 2519 K CA 1.592 57.900 56.287 0.035 0.000 0.938 2519 K CB -0.971 31.533 32.500 0.007 0.000 0.718 2519 K HN 0.239 nan 8.250 nan 0.000 0.442 2520 Y N -0.902 119.339 120.300 -0.098 0.000 2.269 2520 Y HA 0.059 4.609 4.550 -0.000 0.000 0.294 2520 Y C 2.021 177.743 175.900 -0.297 0.000 1.120 2520 Y CA 1.275 59.228 58.100 -0.244 0.000 1.159 2520 Y CB 0.403 38.660 38.460 -0.338 0.000 1.024 2520 Y HN 0.301 nan 8.280 nan 0.000 0.532 2521 Y N -0.217 120.141 120.300 0.097 0.000 2.503 2521 Y HA 0.399 4.948 4.550 -0.001 0.000 0.277 2521 Y C 1.111 176.994 175.900 -0.028 0.000 1.102 2521 Y CA 0.423 58.531 58.100 0.012 0.000 1.261 2521 Y CB 0.201 38.723 38.460 0.104 0.000 1.096 2521 Y HN 0.048 nan 8.280 nan 0.000 0.546 2522 G N 0.614 109.489 108.800 0.125 0.000 3.209 2522 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.686 2522 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.686 2522 G C 0.238 175.181 174.900 0.071 0.000 1.065 2522 G CA -0.543 44.593 45.100 0.060 0.000 0.812 2522 G HN 0.196 nan 8.290 nan 0.000 0.573 2523 R N 0.950 121.477 120.500 0.045 0.000 2.185 2523 R HA -0.201 4.138 4.340 -0.001 0.000 0.247 2523 R C 2.507 178.819 176.300 0.020 0.000 1.159 2523 R CA 1.849 57.968 56.100 0.031 0.000 0.988 2523 R CB -0.117 30.194 30.300 0.019 0.000 0.871 2523 R HN 0.680 nan 8.270 nan 0.000 0.458 2524 K N 0.319 120.732 120.400 0.022 0.000 2.356 2524 K HA 0.048 4.367 4.320 -0.001 0.000 0.195 2524 K C 0.807 177.417 176.600 0.016 0.000 1.037 2524 K CA 0.351 56.646 56.287 0.013 0.000 1.014 2524 K CB 0.195 32.700 32.500 0.009 0.000 0.815 2524 K HN 0.015 nan 8.250 nan 0.000 0.507 2525 S N 2.426 118.146 115.700 0.033 0.000 2.596 2525 S HA 0.113 4.582 4.470 -0.001 0.000 0.260 2525 S C -1.401 173.204 174.600 0.008 0.000 1.336 2525 S CA -0.933 57.289 58.200 0.037 0.000 0.993 2525 S CB 0.671 63.927 63.200 0.093 0.000 0.923 2525 S HN -0.002 nan 8.310 nan 0.000 0.567 2526 P HA -0.030 nan 4.420 nan 0.000 0.220 2526 P C 1.361 178.621 177.300 -0.067 0.000 1.148 2526 P CA 0.582 63.662 63.100 -0.032 0.000 0.803 2526 P CB -0.161 31.520 31.700 -0.031 0.000 0.782 2527 V N 0.143 119.989 119.914 -0.114 0.000 2.667 2527 V HA -0.057 4.063 4.120 -0.001 0.000 0.252 2527 V C 2.693 178.731 176.094 -0.093 0.000 1.065 2527 V CA 2.207 64.391 62.300 -0.194 0.000 1.083 2527 V CB -1.456 30.043 31.823 -0.540 0.000 0.692 2527 V HN 0.195 nan 8.190 nan 0.000 0.468 2528 G N -0.287 108.498 108.800 -0.024 0.000 2.426 2528 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.214 2528 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.214 2528 G C 1.854 176.732 174.900 -0.037 0.000 1.156 2528 G CA 0.849 45.949 45.100 -0.001 0.000 0.802 2528 G HN 0.485 nan 8.290 nan 0.000 0.534 2529 R N 1.069 121.549 120.500 -0.034 0.000 2.117 2529 R HA -0.119 4.221 4.340 -0.001 0.000 0.243 2529 R C 2.080 178.343 176.300 -0.063 0.000 1.143 2529 R CA 2.297 58.372 56.100 -0.041 0.000 0.968 2529 R CB -1.287 28.997 30.300 -0.027 0.000 0.863 2529 R HN 0.394 nan 8.270 nan 0.000 0.444 2530 D N -0.134 120.224 120.400 -0.069 0.000 2.085 2530 D HA -0.057 4.582 4.640 -0.001 0.000 0.199 2530 D C 2.127 178.339 176.300 -0.147 0.000 0.981 2530 D CA 1.541 55.493 54.000 -0.080 0.000 0.834 2530 D CB -0.538 40.221 40.800 -0.068 0.000 0.992 2530 D HN 0.169 nan 8.370 nan 0.000 0.457 2531 V N 1.063 120.885 119.914 -0.153 0.000 2.324 2531 V HA -0.309 3.811 4.120 -0.001 0.000 0.250 2531 V C 2.753 178.608 176.094 -0.399 0.000 1.060 2531 V CA 1.773 63.914 62.300 -0.266 0.000 1.042 2531 V CB -0.526 31.224 31.823 -0.122 0.000 0.650 2531 V HN 0.414 nan 8.190 nan 0.000 0.450 2532 C N 0.459 119.617 119.300 -0.236 0.000 2.393 2532 C HA -0.260 4.200 4.460 -0.001 0.000 0.276 2532 C C 2.954 177.783 174.990 -0.268 0.000 1.215 2532 C CA 2.088 60.977 59.018 -0.215 0.000 1.743 2532 C CB -1.053 26.622 27.740 -0.110 0.000 2.044 2532 C HN 0.611 nan 8.230 nan 0.000 0.464 2533 R N -0.109 120.257 120.500 -0.224 0.000 2.092 2533 R HA 0.011 4.351 4.340 -0.001 0.000 0.231 2533 R C 2.339 178.420 176.300 -0.364 0.000 1.119 2533 R CA 1.531 57.506 56.100 -0.209 0.000 0.970 2533 R CB -0.320 29.920 30.300 -0.100 0.000 0.864 2533 R HN 0.655 nan 8.270 nan 0.000 0.440 2534 L N 0.194 121.137 121.223 -0.466 0.000 2.083 2534 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 2534 L C 2.532 178.976 176.870 -0.710 0.000 1.083 2534 L CA 1.359 55.834 54.840 -0.610 0.000 0.752 2534 L CB -0.374 41.367 42.059 -0.530 0.000 0.899 2534 L HN 0.222 nan 8.230 nan 0.000 0.433 2535 R N 0.207 120.158 120.500 -0.914 0.000 2.080 2535 R HA -0.203 4.136 4.340 -0.001 0.000 0.236 2535 R C 2.307 178.108 176.300 -0.831 0.000 1.137 2535 R CA 1.411 56.953 56.100 -0.929 0.000 0.943 2535 R CB -0.412 29.430 30.300 -0.764 0.000 0.846 2535 R HN 0.318 nan 8.270 nan 0.000 0.431 2536 K N 0.467 120.572 120.400 -0.491 0.000 2.044 2536 K HA -0.182 4.137 4.320 -0.001 0.000 0.210 2536 K C 2.247 178.722 176.600 -0.208 0.000 1.049 2536 K CA 1.623 57.771 56.287 -0.232 0.000 0.927 2536 K CB -0.248 32.185 32.500 -0.112 0.000 0.713 2536 K HN 0.204 nan 8.250 nan 0.000 0.443 2537 A N 0.567 123.213 122.820 -0.291 0.000 1.883 2537 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 2537 A C 2.057 179.576 177.584 -0.107 0.000 1.186 2537 A CA 1.511 53.405 52.037 -0.239 0.000 0.624 2537 A CB -0.853 17.806 19.000 -0.568 0.000 0.822 2537 A HN 0.433 nan 8.150 nan 0.000 0.444 2538 Y N -0.429 119.716 120.300 -0.259 0.000 2.165 2538 Y HA -0.261 4.288 4.550 -0.001 0.000 0.286 2538 Y C 2.140 178.027 175.900 -0.022 0.000 1.155 2538 Y CA 1.874 59.899 58.100 -0.124 0.000 1.164 2538 Y CB -0.517 37.899 38.460 -0.073 0.000 0.978 2538 Y HN 0.428 nan 8.280 nan 0.000 0.513 2539 Y N -0.146 120.140 120.300 -0.023 0.000 2.352 2539 Y HA -0.174 4.375 4.550 -0.001 0.000 0.292 2539 Y C 2.237 178.107 175.900 -0.051 0.000 1.136 2539 Y CA 0.905 58.962 58.100 -0.072 0.000 1.227 2539 Y CB -1.047 37.420 38.460 0.012 0.000 0.991 2539 Y HN 0.210 nan 8.280 nan 0.000 0.545 2540 N N 0.190 118.939 118.700 0.081 0.000 2.135 2540 N HA -0.101 4.639 4.740 -0.001 0.000 0.186 2540 N C 2.131 177.672 175.510 0.052 0.000 1.027 2540 N CA 1.395 54.481 53.050 0.060 0.000 0.849 2540 N CB -0.697 37.808 38.487 0.030 0.000 1.002 2540 N HN 0.345 nan 8.380 nan 0.000 0.425 2541 A N 1.800 124.625 122.820 0.008 0.000 1.933 2541 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 2541 A C 2.261 179.837 177.584 -0.013 0.000 1.175 2541 A CA 1.047 53.094 52.037 0.016 0.000 0.628 2541 A CB -0.221 18.802 19.000 0.037 0.000 0.814 2541 A HN 0.084 nan 8.150 nan 0.000 0.444 2542 R N -1.115 119.307 120.500 -0.130 0.000 2.092 2542 R HA -0.097 4.243 4.340 -0.001 0.000 0.231 2542 R C 2.125 178.432 176.300 0.012 0.000 1.119 2542 R CA 1.406 57.435 56.100 -0.119 0.000 0.970 2542 R CB -0.903 29.215 30.300 -0.303 0.000 0.864 2542 R HN 0.778 nan 8.270 nan 0.000 0.440 2543 H N 1.241 120.294 119.070 -0.027 0.000 2.353 2543 H HA -0.063 4.492 4.556 -0.000 0.000 0.300 2543 H C 1.397 176.729 175.328 0.006 0.000 1.090 2543 H CA 1.634 57.681 56.048 -0.002 0.000 1.327 2543 H CB 0.363 30.130 29.762 0.008 0.000 1.383 2543 H HN 0.282 nan 8.280 nan 0.000 0.508 2544 E N -0.105 120.217 120.200 0.202 0.000 2.106 2544 E HA -0.068 4.281 4.350 -0.001 0.000 0.192 2544 E C 2.286 178.935 176.600 0.082 0.000 0.984 2544 E CA 0.721 57.208 56.400 0.143 0.000 0.806 2544 E CB 0.002 29.760 29.700 0.097 0.000 0.750 2544 E HN 0.478 nan 8.360 nan 0.000 0.458 2545 A N 1.221 124.079 122.820 0.064 0.000 2.066 2545 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 2545 A C 2.235 179.839 177.584 0.034 0.000 1.157 2545 A CA 1.364 53.432 52.037 0.052 0.000 0.670 2545 A CB -0.540 18.505 19.000 0.074 0.000 0.804 2545 A HN 0.315 nan 8.150 nan 0.000 0.453 2546 S N 0.531 116.235 115.700 0.006 0.000 2.402 2546 S HA -0.127 4.343 4.470 -0.001 0.000 0.233 2546 S C 2.032 176.621 174.600 -0.018 0.000 1.030 2546 S CA 1.477 59.661 58.200 -0.027 0.000 1.003 2546 S CB -0.714 62.410 63.200 -0.126 0.000 0.813 2546 S HN 0.896 nan 8.310 nan 0.000 0.477 2547 A N 1.884 124.698 122.820 -0.009 0.000 1.858 2547 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 2547 A C 2.382 179.967 177.584 0.002 0.000 1.190 2547 A CA 1.627 53.662 52.037 -0.003 0.000 0.617 2547 A CB -0.945 18.060 19.000 0.009 0.000 0.827 2547 A HN 0.685 nan 8.150 nan 0.000 0.443 2548 Q N -0.473 119.331 119.800 0.006 0.000 2.084 2548 Q HA -0.094 4.246 4.340 -0.001 0.000 0.202 2548 Q C 2.027 178.026 176.000 -0.002 0.000 0.978 2548 Q CA 1.524 57.327 55.803 0.000 0.000 0.844 2548 Q CB -0.372 28.365 28.738 -0.002 0.000 0.898 2548 Q HN 0.733 nan 8.270 nan 0.000 0.426 2549 I N 1.076 121.653 120.570 0.011 0.000 2.286 2549 I HA -0.274 3.895 4.170 -0.001 0.000 0.248 2549 I C 1.519 177.646 176.117 0.018 0.000 1.115 2549 I CA 0.980 62.294 61.300 0.024 0.000 1.392 2549 I CB -0.246 37.796 38.000 0.071 0.000 1.065 2549 I HN 0.175 nan 8.210 nan 0.000 0.418 2550 D N 0.267 120.673 120.400 0.010 0.000 2.123 2550 D HA -0.171 4.468 4.640 -0.001 0.000 0.200 2550 D C 2.149 178.450 176.300 0.001 0.000 0.976 2550 D CA 1.206 55.209 54.000 0.005 0.000 0.831 2550 D CB -0.253 40.546 40.800 -0.003 0.000 0.974 2550 D HN 0.182 nan 8.370 nan 0.000 0.469 2551 E N 0.244 120.443 120.200 -0.002 0.000 2.118 2551 E HA -0.143 4.206 4.350 -0.001 0.000 0.195 2551 E C 2.246 178.841 176.600 -0.008 0.000 0.992 2551 E CA 0.643 57.040 56.400 -0.005 0.000 0.804 2551 E CB -0.467 29.229 29.700 -0.006 0.000 0.741 2551 E HN 0.422 nan 8.360 nan 0.000 0.458 2552 I N -0.297 120.266 120.570 -0.012 0.000 2.141 2552 I HA -0.155 4.015 4.170 -0.001 0.000 0.236 2552 I C 2.641 178.753 176.117 -0.009 0.000 1.071 2552 I CA 1.206 62.495 61.300 -0.018 0.000 1.345 2552 I CB -0.380 37.598 38.000 -0.036 0.000 1.066 2552 I HN 0.160 nan 8.210 nan 0.000 0.406 2553 V N 1.065 120.980 119.914 0.002 0.000 2.453 2553 V HA -0.236 3.883 4.120 -0.001 0.000 0.252 2553 V C 2.034 178.132 176.094 0.007 0.000 1.068 2553 V CA 1.995 64.302 62.300 0.011 0.000 1.070 2553 V CB -1.306 30.533 31.823 0.026 0.000 0.664 2553 V HN 0.626 nan 8.190 nan 0.000 0.461 2554 G N -0.898 107.905 108.800 0.004 0.000 3.379 2554 G HA2 0.072 4.032 3.960 -0.001 0.000 0.253 2554 G HA3 0.072 4.032 3.960 -0.001 0.000 0.253 2554 G C 0.901 175.801 174.900 -0.000 0.000 1.262 2554 G CA -0.119 44.983 45.100 0.002 0.000 0.959 2554 G HN 0.580 nan 8.290 nan 0.000 0.524 2555 E N -0.344 119.855 120.200 -0.002 0.000 2.476 2555 E HA 0.158 4.507 4.350 -0.001 0.000 0.199 2555 E C 1.909 178.507 176.600 -0.002 0.000 1.021 2555 E CA 0.298 56.696 56.400 -0.003 0.000 0.907 2555 E CB 0.176 29.872 29.700 -0.007 0.000 0.974 2555 E HN 0.468 nan 8.360 nan 0.000 0.489 2556 T N 0.000 114.554 114.554 -0.000 0.000 3.816 2556 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 2556 T CA 0.000 62.100 62.100 0.001 0.000 1.349 2556 T CB 0.000 68.870 68.868 0.004 0.000 0.612 2556 T HN 0.000 nan 8.240 nan 0.000 0.658