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_B 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 -0.008 0.000 1.055 2431 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2431 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 2432 M N 1.049 120.643 119.600 -0.009 0.000 2.602 2432 M HA 0.514 4.994 4.480 0.001 0.000 0.312 2432 M C 0.901 177.195 176.300 -0.010 0.000 1.181 2432 M CA -0.527 54.768 55.300 -0.009 0.000 0.910 2432 M CB 1.960 34.555 32.600 -0.009 0.000 1.723 2432 M HN 1.044 nan 8.290 nan 0.000 0.459 2433 E N 1.996 122.191 120.200 -0.008 0.000 2.015 2433 E HA -0.148 4.203 4.350 0.001 0.000 0.191 2433 E C 1.326 177.919 176.600 -0.012 0.000 0.991 2433 E CA 1.721 58.116 56.400 -0.008 0.000 0.802 2433 E CB 0.024 29.722 29.700 -0.005 0.000 0.759 2433 E HN 0.665 nan 8.360 nan 0.000 0.447 2434 V N 1.040 120.948 119.914 -0.010 0.000 2.453 2434 V HA -0.301 3.820 4.120 0.001 0.000 0.252 2434 V C 2.269 178.351 176.094 -0.020 0.000 1.068 2434 V CA 2.335 64.628 62.300 -0.012 0.000 1.070 2434 V CB -0.599 31.220 31.823 -0.008 0.000 0.664 2434 V HN 0.488 nan 8.190 nan 0.000 0.461 2435 A N -0.184 122.624 122.820 -0.021 0.000 1.873 2435 A HA -0.196 4.125 4.320 0.001 0.000 0.215 2435 A C 2.286 179.846 177.584 -0.040 0.000 1.186 2435 A CA 1.767 53.787 52.037 -0.027 0.000 0.616 2435 A CB -0.606 18.381 19.000 -0.022 0.000 0.823 2435 A HN 0.579 nan 8.150 nan 0.000 0.442 2436 R N -0.508 119.970 120.500 -0.036 0.000 2.094 2436 R HA -0.160 4.181 4.340 0.001 0.000 0.239 2436 R C 2.414 178.672 176.300 -0.071 0.000 1.137 2436 R CA 1.429 57.501 56.100 -0.047 0.000 0.943 2436 R CB -0.554 29.729 30.300 -0.029 0.000 0.850 2436 R HN 0.506 nan 8.270 nan 0.000 0.433 2437 A N 0.819 123.608 122.820 -0.052 0.000 2.070 2437 A HA -0.056 4.265 4.320 0.001 0.000 0.220 2437 A C 2.233 179.760 177.584 -0.095 0.000 1.159 2437 A CA 1.575 53.576 52.037 -0.059 0.000 0.656 2437 A CB -0.371 18.621 19.000 -0.013 0.000 0.800 2437 A HN 0.434 nan 8.150 nan 0.000 0.453 2438 A N -0.399 122.373 122.820 -0.080 0.000 1.878 2438 A HA 0.177 4.497 4.320 0.001 0.000 0.213 2438 A C 2.459 179.966 177.584 -0.129 0.000 1.192 2438 A CA 1.931 53.918 52.037 -0.085 0.000 0.619 2438 A CB -0.857 18.113 19.000 -0.051 0.000 0.837 2438 A HN 0.657 nan 8.150 nan 0.000 0.446 2439 R N 0.208 120.634 120.500 -0.123 0.000 2.103 2439 R HA -0.062 4.278 4.340 0.001 0.000 0.242 2439 R C 2.120 178.278 176.300 -0.237 0.000 1.142 2439 R CA 1.872 57.889 56.100 -0.138 0.000 0.960 2439 R CB -1.663 28.576 30.300 -0.102 0.000 0.858 2439 R HN 0.575 nan 8.270 nan 0.000 0.439 2440 L N -0.229 120.791 121.223 -0.338 0.000 1.994 2440 L HA -0.090 4.251 4.340 0.001 0.000 0.208 2440 L C 3.268 179.515 176.870 -1.039 0.000 1.071 2440 L CA 1.289 55.706 54.840 -0.705 0.000 0.745 2440 L CB -0.760 40.870 42.059 -0.716 0.000 0.892 2440 L HN 0.530 nan 8.230 nan 0.000 0.431 2441 A N -0.205 122.220 122.820 -0.658 0.000 1.915 2441 A HA -0.373 3.947 4.320 0.001 0.000 0.220 2441 A C 2.193 179.621 177.584 -0.260 0.000 1.198 2441 A CA 2.478 54.291 52.037 -0.373 0.000 0.647 2441 A CB -0.726 18.203 19.000 -0.118 0.000 0.825 2441 A HN 0.462 nan 8.150 nan 0.000 0.456 2442 Q N -0.042 119.628 119.800 -0.217 0.000 2.084 2442 Q HA -0.088 4.253 4.340 0.001 0.000 0.202 2442 Q C 1.769 177.703 176.000 -0.110 0.000 0.978 2442 Q CA 1.981 57.713 55.803 -0.119 0.000 0.844 2442 Q CB -0.481 28.201 28.738 -0.093 0.000 0.898 2442 Q HN 0.726 nan 8.270 nan 0.000 0.426 2443 I N -0.422 120.035 120.570 -0.187 0.000 2.163 2443 I HA -0.235 3.936 4.170 0.001 0.000 0.240 2443 I C 1.662 177.786 176.117 0.012 0.000 1.081 2443 I CA 0.843 62.087 61.300 -0.093 0.000 1.353 2443 I CB -0.419 37.510 38.000 -0.118 0.000 1.054 2443 I HN 0.139 nan 8.210 nan 0.000 0.407 2444 F N 1.405 121.184 119.950 -0.284 0.000 2.126 2444 F HA -0.243 4.284 4.527 0.001 0.000 0.299 2444 F C 2.542 178.187 175.800 -0.258 0.000 1.096 2444 F CA 1.360 59.002 58.000 -0.596 0.000 1.255 2444 F CB -1.301 37.075 39.000 -1.041 0.000 0.997 2444 F HN 0.072 nan 8.300 nan 0.000 0.479 2445 K N 0.677 121.106 120.400 0.048 0.000 2.057 2445 K HA -0.204 4.117 4.320 0.001 0.000 0.207 2445 K C 1.902 178.559 176.600 0.095 0.000 1.049 2445 K CA 1.801 58.134 56.287 0.076 0.000 0.931 2445 K CB -0.176 32.353 32.500 0.048 0.000 0.714 2445 K HN 0.247 nan 8.250 nan 0.000 0.440 2446 E N 0.453 120.698 120.200 0.076 0.000 2.085 2446 E HA -0.194 4.156 4.350 0.001 0.000 0.194 2446 E C 2.048 178.726 176.600 0.130 0.000 0.994 2446 E CA 1.599 58.050 56.400 0.086 0.000 0.801 2446 E CB -0.101 29.636 29.700 0.061 0.000 0.743 2446 E HN 0.373 nan 8.360 nan 0.000 0.453 2447 I N 0.321 120.996 120.570 0.176 0.000 2.163 2447 I HA -0.288 3.883 4.170 0.001 0.000 0.240 2447 I C 2.670 178.962 176.117 0.292 0.000 1.081 2447 I CA 0.584 62.033 61.300 0.249 0.000 1.353 2447 I CB -0.294 37.915 38.000 0.349 0.000 1.054 2447 I HN 0.279 nan 8.210 nan 0.000 0.407 2448 C N 1.239 120.736 119.300 0.328 0.000 2.419 2448 C HA -0.178 4.282 4.460 0.001 0.000 0.281 2448 C C 2.341 177.433 174.990 0.170 0.000 1.336 2448 C CA 1.316 60.490 59.018 0.260 0.000 1.770 2448 C CB -1.237 26.667 27.740 0.274 0.000 1.929 2448 C HN 0.485 nan 8.230 nan 0.000 0.509 2449 D N 0.080 120.569 120.400 0.149 0.000 2.183 2449 D HA 0.031 4.672 4.640 0.001 0.000 0.203 2449 D C 2.344 178.722 176.300 0.130 0.000 0.969 2449 D CA 1.446 55.516 54.000 0.117 0.000 0.842 2449 D CB -0.742 40.114 40.800 0.093 0.000 0.957 2449 D HN 0.618 nan 8.370 nan 0.000 0.484 2450 G N 1.051 109.944 108.800 0.154 0.000 2.418 2450 G HA2 -0.184 3.776 3.960 0.001 0.000 0.217 2450 G HA3 -0.184 3.776 3.960 0.001 0.000 0.217 2450 G C 1.540 176.572 174.900 0.220 0.000 1.158 2450 G CA 0.237 45.444 45.100 0.179 0.000 0.771 2450 G HN 0.157 nan 8.290 nan 0.000 0.545 2451 I N 1.008 121.692 120.570 0.191 0.000 2.202 2451 I HA -0.030 4.140 4.170 0.001 0.000 0.242 2451 I C 2.812 179.026 176.117 0.162 0.000 1.091 2451 I CA 0.705 62.103 61.300 0.163 0.000 1.368 2451 I CB -0.986 37.110 38.000 0.161 0.000 1.058 2451 I HN 0.171 nan 8.210 nan 0.000 0.410 2452 I N 0.972 121.621 120.570 0.132 0.000 2.226 2452 I HA -0.295 3.875 4.170 0.001 0.000 0.245 2452 I C 2.585 178.768 176.117 0.109 0.000 1.100 2452 I CA 1.874 63.236 61.300 0.103 0.000 1.374 2452 I CB -0.281 37.767 38.000 0.080 0.000 1.057 2452 I HN 0.279 nan 8.210 nan 0.000 0.413 2453 S N -0.569 115.203 115.700 0.120 0.000 2.527 2453 S HA -0.121 4.349 4.470 0.001 0.000 0.222 2453 S C 0.849 175.515 174.600 0.109 0.000 0.985 2453 S CA -0.241 58.015 58.200 0.094 0.000 0.921 2453 S CB -0.604 62.640 63.200 0.074 0.000 0.772 2453 S HN 0.357 nan 8.310 nan 0.000 0.529 2454 Y N 3.349 123.667 120.300 0.031 0.000 2.805 2454 Y HA 0.191 4.741 4.550 0.000 0.000 0.331 2454 Y C 0.338 176.242 175.900 0.008 0.000 1.241 2454 Y CA 0.569 58.682 58.100 0.022 0.000 1.546 2454 Y CB 0.269 38.743 38.460 0.024 0.000 1.248 2454 Y HN 0.201 nan 8.280 nan 0.000 0.559 2455 K N 4.457 124.602 120.400 -0.425 0.000 2.385 2455 K HA 0.278 4.599 4.320 0.001 0.000 0.248 2455 K C -1.039 175.351 176.600 -0.350 0.000 0.955 2455 K CA -1.085 55.049 56.287 -0.255 0.000 0.816 2455 K CB 1.547 33.954 32.500 -0.155 0.000 1.250 2455 K HN 0.679 nan 8.250 nan 0.000 0.434 2456 D N -0.689 119.621 120.400 -0.150 0.000 2.549 2456 D HA 0.129 4.770 4.640 0.001 0.000 0.270 2456 D C 0.893 177.145 176.300 -0.079 0.000 1.181 2456 D CA -0.396 53.544 54.000 -0.100 0.000 1.070 2456 D CB 0.456 41.246 40.800 -0.017 0.000 1.154 2456 D HN 0.393 nan 8.370 nan 0.000 0.602 2457 S N -0.040 115.630 115.700 -0.050 0.000 2.401 2457 S HA -0.265 4.206 4.470 0.001 0.000 0.236 2457 S C 1.678 176.257 174.600 -0.035 0.000 1.058 2457 S CA 1.632 59.809 58.200 -0.038 0.000 1.151 2457 S CB -1.352 61.835 63.200 -0.023 0.000 1.049 2457 S HN 0.454 nan 8.310 nan 0.000 0.432 2458 S N 1.529 117.213 115.700 -0.028 0.000 3.009 2458 S HA 0.394 4.864 4.470 0.001 0.000 0.243 2458 S C 0.923 175.507 174.600 -0.027 0.000 1.012 2458 S CA 0.656 58.842 58.200 -0.023 0.000 1.113 2458 S CB -1.387 61.803 63.200 -0.017 0.000 0.827 2458 S HN 0.933 nan 8.310 nan 0.000 0.495 2459 R N 1.206 121.683 120.500 -0.037 0.000 3.038 2459 R HA -0.219 4.121 4.340 0.001 0.000 0.242 2459 R C -0.183 176.097 176.300 -0.033 0.000 0.866 2459 R CA 1.474 57.550 56.100 -0.041 0.000 0.601 2459 R CB -2.601 27.680 30.300 -0.031 0.000 1.107 2459 R HN 0.759 nan 8.270 nan 0.000 0.492 2460 Q N 0.236 120.014 119.800 -0.037 0.000 2.330 2460 Q HA 0.716 5.056 4.340 0.001 0.000 0.269 2460 Q C -0.033 175.961 176.000 -0.009 0.000 1.022 2460 Q CA -0.002 55.789 55.803 -0.020 0.000 0.796 2460 Q CB 2.242 30.971 28.738 -0.014 0.000 1.271 2460 Q HN 1.092 nan 8.270 nan 0.000 0.450 2461 A N 5.905 128.727 122.820 0.003 0.000 2.805 2461 A HA 0.228 4.548 4.320 0.001 0.000 0.301 2461 A C 0.694 178.304 177.584 0.044 0.000 1.557 2461 A CA -0.378 51.675 52.037 0.027 0.000 1.254 2461 A CB -0.426 18.587 19.000 0.021 0.000 1.114 2461 A HN 1.063 nan 8.150 nan 0.000 0.553 2462 L N 1.484 122.757 121.223 0.082 0.000 2.127 2462 L HA -0.239 4.101 4.340 0.001 0.000 0.211 2462 L C 2.653 179.551 176.870 0.046 0.000 1.089 2462 L CA 1.572 56.455 54.840 0.072 0.000 0.757 2462 L CB -0.322 41.818 42.059 0.135 0.000 0.899 2462 L HN 0.720 nan 8.230 nan 0.000 0.434 2463 A N -0.368 122.497 122.820 0.074 0.000 2.235 2463 A HA 0.181 4.501 4.320 0.001 0.000 0.208 2463 A C 2.437 180.041 177.584 0.033 0.000 1.172 2463 A CA 0.904 52.978 52.037 0.063 0.000 0.786 2463 A CB -0.346 18.709 19.000 0.091 0.000 0.804 2463 A HN 0.360 nan 8.150 nan 0.000 0.479 2464 A N 1.562 124.393 122.820 0.018 0.000 1.892 2464 A HA -0.099 4.221 4.320 0.001 0.000 0.218 2464 A C 0.226 177.800 177.584 -0.017 0.000 1.188 2464 A CA 1.940 53.977 52.037 0.001 0.000 0.631 2464 A CB -1.610 17.387 19.000 -0.004 0.000 0.822 2464 A HN 0.476 nan 8.150 nan 0.000 0.447 2465 P HA -0.047 nan 4.420 nan 0.000 0.225 2465 P C 0.701 177.982 177.300 -0.032 0.000 1.148 2465 P CA 0.585 63.644 63.100 -0.067 0.000 0.779 2465 P CB -0.019 31.584 31.700 -0.162 0.000 0.780 2466 L N -1.810 119.411 121.223 -0.004 0.000 2.592 2466 L HA 0.128 4.468 4.340 0.001 0.000 0.227 2466 L C 2.011 178.878 176.870 -0.006 0.000 1.127 2466 L CA 0.736 55.584 54.840 0.014 0.000 0.884 2466 L CB -1.306 40.783 42.059 0.051 0.000 1.065 2466 L HN -0.040 nan 8.230 nan 0.000 0.457 2467 L N -1.132 120.086 121.223 -0.008 0.000 2.102 2467 L HA 0.007 4.348 4.340 0.001 0.000 0.202 2467 L C 0.744 177.604 176.870 -0.016 0.000 1.076 2467 L CA 0.604 55.440 54.840 -0.007 0.000 0.761 2467 L CB -0.029 42.031 42.059 0.001 0.000 0.921 2467 L HN 0.285 nan 8.230 nan 0.000 0.444 2468 N N -0.517 118.166 118.700 -0.028 0.000 2.284 2468 N HA 0.366 5.106 4.740 0.001 0.000 0.300 2468 N C -0.994 174.473 175.510 -0.072 0.000 1.047 2468 N CA -0.465 52.564 53.050 -0.036 0.000 0.821 2468 N CB 1.322 39.792 38.487 -0.028 0.000 1.337 2468 N HN -0.066 nan 8.380 nan 0.000 0.482 2469 L N 3.454 124.635 121.223 -0.070 0.000 2.453 2469 L HA 0.312 4.652 4.340 0.001 0.000 0.272 2469 L C -1.713 175.073 176.870 -0.140 0.000 1.182 2469 L CA -1.486 53.271 54.840 -0.138 0.000 0.858 2469 L CB 0.377 42.423 42.059 -0.022 0.000 1.120 2469 L HN 0.473 nan 8.230 nan 0.000 0.474 2470 P HA 0.068 nan 4.420 nan 0.000 0.264 2470 P C -2.450 174.857 177.300 0.013 0.000 1.193 2470 P CA -0.892 62.091 63.100 -0.194 0.000 0.763 2470 P CB -0.162 31.298 31.700 -0.400 0.000 0.810 2471 P HA -0.004 nan 4.420 nan 0.000 0.262 2471 P C 1.155 178.483 177.300 0.047 0.000 1.199 2471 P CA 0.472 63.590 63.100 0.029 0.000 0.763 2471 P CB 0.212 31.914 31.700 0.004 0.000 0.790 2472 K N 3.312 123.679 120.400 -0.056 0.000 2.044 2472 K HA -0.248 4.072 4.320 0.001 0.000 0.210 2472 K C 2.037 178.591 176.600 -0.076 0.000 1.049 2472 K CA 2.267 58.416 56.287 -0.229 0.000 0.927 2472 K CB -1.550 30.637 32.500 -0.521 0.000 0.713 2472 K HN 0.271 nan 8.250 nan 0.000 0.443 2473 K N 0.518 120.882 120.400 -0.060 0.000 2.074 2473 K HA -0.088 4.232 4.320 0.001 0.000 0.209 2473 K C 2.184 178.789 176.600 0.009 0.000 1.048 2473 K CA 1.637 57.908 56.287 -0.027 0.000 0.926 2473 K CB -0.196 32.289 32.500 -0.025 0.000 0.713 2473 K HN 0.589 nan 8.250 nan 0.000 0.444 2474 K N 0.122 120.537 120.400 0.024 0.000 2.374 2474 K HA 0.161 4.481 4.320 0.001 0.000 0.196 2474 K C 0.243 176.886 176.600 0.072 0.000 1.023 2474 K CA 0.233 56.545 56.287 0.041 0.000 1.103 2474 K CB 0.363 32.882 32.500 0.032 0.000 0.848 2474 K HN 0.333 nan 8.250 nan 0.000 0.528 2475 N N 0.428 119.193 118.700 0.108 0.000 2.664 2475 N HA 0.136 4.876 4.740 0.001 0.000 0.287 2475 N C 0.299 175.969 175.510 0.266 0.000 1.869 2475 N CA 0.025 53.174 53.050 0.165 0.000 0.832 2475 N CB 1.481 40.038 38.487 0.117 0.000 1.293 2475 N HN -0.062 nan 8.380 nan 0.000 0.498 2476 A N 1.103 124.033 122.820 0.184 0.000 2.019 2476 A HA -0.203 4.117 4.320 0.001 0.000 0.219 2476 A C 1.982 179.693 177.584 0.212 0.000 1.164 2476 A CA 1.518 53.664 52.037 0.182 0.000 0.644 2476 A CB -0.188 18.866 19.000 0.090 0.000 0.805 2476 A HN 0.515 nan 8.150 nan 0.000 0.449 2477 D N -1.797 118.721 120.400 0.195 0.000 2.224 2477 D HA -0.222 4.418 4.640 0.001 0.000 0.205 2477 D C 1.735 178.168 176.300 0.222 0.000 0.965 2477 D CA 1.263 55.372 54.000 0.181 0.000 0.852 2477 D CB -0.553 40.347 40.800 0.167 0.000 0.947 2477 D HN 0.537 nan 8.370 nan 0.000 0.494 2478 Y N 0.959 121.310 120.300 0.086 0.000 2.114 2478 Y HA -0.237 4.313 4.550 0.000 0.000 0.284 2478 Y C 1.789 177.568 175.900 -0.201 0.000 1.143 2478 Y CA 1.705 59.681 58.100 -0.207 0.000 1.135 2478 Y CB -0.651 37.455 38.460 -0.590 0.000 0.980 2478 Y HN -0.136 nan 8.280 nan 0.000 0.499 2479 Y N 0.258 120.592 120.300 0.056 0.000 2.616 2479 Y HA -0.069 4.482 4.550 0.001 0.000 0.296 2479 Y C 2.071 177.945 175.900 -0.044 0.000 1.154 2479 Y CA 1.033 59.131 58.100 -0.004 0.000 1.325 2479 Y CB -0.167 38.331 38.460 0.064 0.000 1.007 2479 Y HN 0.279 nan 8.280 nan 0.000 0.542 2480 E N -0.590 119.658 120.200 0.080 0.000 2.140 2480 E HA -0.119 4.231 4.350 0.001 0.000 0.191 2480 E C 2.255 178.836 176.600 -0.032 0.000 0.973 2480 E CA 0.552 56.971 56.400 0.032 0.000 0.829 2480 E CB 0.128 29.858 29.700 0.049 0.000 0.781 2480 E HN 0.038 nan 8.360 nan 0.000 0.466 2481 K N 0.153 120.506 120.400 -0.079 0.000 2.243 2481 K HA 0.041 4.362 4.320 0.001 0.000 0.201 2481 K C 0.308 176.786 176.600 -0.204 0.000 1.051 2481 K CA 0.320 56.541 56.287 -0.111 0.000 0.970 2481 K CB -0.016 32.454 32.500 -0.050 0.000 0.755 2481 K HN -0.031 nan 8.250 nan 0.000 0.465 2482 I N 0.903 121.254 120.570 -0.364 0.000 2.378 2482 I HA 0.300 4.470 4.170 0.001 0.000 0.291 2482 I C 0.917 176.915 176.117 -0.198 0.000 0.992 2482 I CA 0.022 61.101 61.300 -0.367 0.000 1.154 2482 I CB 2.091 39.678 38.000 -0.688 0.000 1.315 2482 I HN 0.013 nan 8.210 nan 0.000 0.448 2483 S N 2.471 118.105 115.700 -0.109 0.000 2.404 2483 S HA 0.071 4.542 4.470 0.001 0.000 0.223 2483 S C 0.550 175.142 174.600 -0.014 0.000 1.040 2483 S CA 0.436 58.612 58.200 -0.039 0.000 0.957 2483 S CB 0.074 63.257 63.200 -0.029 0.000 0.826 2483 S HN 0.656 nan 8.310 nan 0.000 0.491 2484 D N 2.329 122.711 120.400 -0.030 0.000 2.517 2484 D HA 0.326 4.967 4.640 0.001 0.000 0.301 2484 D C -2.854 173.441 176.300 -0.008 0.000 1.202 2484 D CA -2.166 51.832 54.000 -0.003 0.000 0.910 2484 D CB 1.045 41.844 40.800 -0.002 0.000 1.021 2484 D HN 0.129 nan 8.370 nan 0.000 0.499 2485 P HA 0.333 nan 4.420 nan 0.000 0.279 2485 P C -0.721 176.604 177.300 0.043 0.000 1.239 2485 P CA -0.702 62.416 63.100 0.031 0.000 0.789 2485 P CB 1.736 33.480 31.700 0.074 0.000 0.933 2486 L N 2.843 124.082 121.223 0.026 0.000 2.506 2486 L HA 0.560 4.900 4.340 0.001 0.000 0.257 2486 L C -1.588 175.272 176.870 -0.018 0.000 0.964 2486 L CA -0.382 54.460 54.840 0.002 0.000 0.836 2486 L CB 2.272 44.321 42.059 -0.017 0.000 1.384 2486 L HN 0.447 nan 8.230 nan 0.000 0.410 2487 D N 1.879 122.265 120.400 -0.024 0.000 2.493 2487 D HA 0.381 5.021 4.640 0.001 0.000 0.239 2487 D C 0.609 176.884 176.300 -0.042 0.000 1.049 2487 D CA -0.672 53.306 54.000 -0.035 0.000 1.008 2487 D CB 1.091 41.875 40.800 -0.027 0.000 1.398 2487 D HN 0.472 nan 8.370 nan 0.000 0.513 2488 L N 0.039 121.235 121.223 -0.044 0.000 2.201 2488 L HA -0.010 4.330 4.340 0.001 0.000 0.212 2488 L C 2.051 178.922 176.870 0.002 0.000 1.105 2488 L CA 0.689 55.508 54.840 -0.035 0.000 0.775 2488 L CB -0.393 41.652 42.059 -0.025 0.000 0.913 2488 L HN 0.489 nan 8.230 nan 0.000 0.440 2489 I N -0.449 120.122 120.570 0.001 0.000 2.202 2489 I HA -0.254 3.917 4.170 0.001 0.000 0.242 2489 I C 2.487 178.610 176.117 0.010 0.000 1.091 2489 I CA 1.451 62.757 61.300 0.010 0.000 1.368 2489 I CB -0.400 37.602 38.000 0.003 0.000 1.058 2489 I HN 0.252 nan 8.210 nan 0.000 0.410 2490 T N 1.441 115.994 114.554 -0.003 0.000 2.684 2490 T HA -0.158 4.192 4.350 0.001 0.000 0.267 2490 T C 1.930 176.634 174.700 0.006 0.000 1.036 2490 T CA 1.417 63.506 62.100 -0.018 0.000 1.148 2490 T CB -0.305 68.542 68.868 -0.034 0.000 0.863 2490 T HN 0.221 nan 8.240 nan 0.000 0.436 2491 I N 0.861 121.462 120.570 0.051 0.000 2.099 2491 I HA -0.213 3.958 4.170 0.001 0.000 0.239 2491 I C 2.788 179.025 176.117 0.199 0.000 1.066 2491 I CA 1.588 62.990 61.300 0.170 0.000 1.324 2491 I CB -0.505 37.558 38.000 0.106 0.000 1.037 2491 I HN 0.224 nan 8.210 nan 0.000 0.401 2492 E N 1.356 121.630 120.200 0.124 0.000 2.114 2492 E HA -0.294 4.056 4.350 0.001 0.000 0.199 2492 E C 2.097 178.758 176.600 0.103 0.000 1.008 2492 E CA 1.785 58.255 56.400 0.117 0.000 0.810 2492 E CB -0.136 29.610 29.700 0.076 0.000 0.739 2492 E HN 0.273 nan 8.360 nan 0.000 0.456 2493 K N -0.190 120.248 120.400 0.063 0.000 1.984 2493 K HA -0.191 4.129 4.320 0.001 0.000 0.209 2493 K C 2.266 178.885 176.600 0.032 0.000 1.046 2493 K CA 1.683 57.989 56.287 0.031 0.000 0.934 2493 K CB -0.117 32.379 32.500 -0.006 0.000 0.717 2493 K HN 0.162 nan 8.250 nan 0.000 0.438 2494 Q N 0.472 120.268 119.800 -0.006 0.000 2.181 2494 Q HA -0.151 4.190 4.340 0.001 0.000 0.205 2494 Q C 2.118 178.216 176.000 0.164 0.000 0.980 2494 Q CA 1.506 57.261 55.803 -0.080 0.000 0.862 2494 Q CB -0.140 28.298 28.738 -0.501 0.000 0.905 2494 Q HN 0.397 nan 8.270 nan 0.000 0.429 2495 I N 0.598 121.365 120.570 0.328 0.000 2.127 2495 I HA -0.328 3.842 4.170 0.001 0.000 0.241 2495 I C 2.030 178.274 176.117 0.212 0.000 1.075 2495 I CA 1.260 62.793 61.300 0.389 0.000 1.334 2495 I CB -0.333 37.836 38.000 0.282 0.000 1.040 2495 I HN 0.241 nan 8.210 nan 0.000 0.405 2496 L N -0.063 121.240 121.223 0.133 0.000 2.263 2496 L HA -0.238 4.102 4.340 0.001 0.000 0.216 2496 L C 2.305 179.216 176.870 0.069 0.000 1.111 2496 L CA 1.255 56.142 54.840 0.079 0.000 0.773 2496 L CB -0.953 41.139 42.059 0.056 0.000 0.906 2496 L HN 0.303 nan 8.230 nan 0.000 0.439 2497 T N -0.904 113.702 114.554 0.087 0.000 3.067 2497 T HA 0.090 4.440 4.350 0.001 0.000 0.261 2497 T C 1.368 176.120 174.700 0.086 0.000 1.110 2497 T CA 0.880 63.025 62.100 0.076 0.000 1.113 2497 T CB 0.106 69.022 68.868 0.080 0.000 0.917 2497 T HN 0.635 nan 8.240 nan 0.000 0.499 2498 G N 0.596 109.466 108.800 0.117 0.000 2.147 2498 G HA2 -0.350 3.610 3.960 0.001 0.000 0.244 2498 G HA3 -0.350 3.610 3.960 0.001 0.000 0.244 2498 G C 0.532 175.512 174.900 0.134 0.000 1.005 2498 G CA 0.472 45.640 45.100 0.113 0.000 0.713 2498 G HN 0.598 nan 8.290 nan 0.000 0.515 2499 Y N 0.108 120.396 120.300 -0.021 0.000 2.315 2499 Y HA 0.086 4.637 4.550 0.001 0.000 0.288 2499 Y C 1.045 176.824 175.900 -0.201 0.000 1.154 2499 Y CA 1.389 59.390 58.100 -0.165 0.000 1.229 2499 Y CB 0.048 38.315 38.460 -0.322 0.000 0.980 2499 Y HN 0.365 nan 8.280 nan 0.000 0.540 2500 Y N 0.830 121.271 120.300 0.235 0.000 2.504 2500 Y HA 0.431 4.981 4.550 0.001 0.000 0.339 2500 Y C 1.108 177.140 175.900 0.219 0.000 0.974 2500 Y CA -0.126 58.104 58.100 0.217 0.000 1.232 2500 Y CB 0.657 39.359 38.460 0.404 0.000 1.108 2500 Y HN -0.009 nan 8.280 nan 0.000 0.509 2501 K N 1.097 121.615 120.400 0.196 0.000 2.323 2501 K HA 0.151 4.471 4.320 0.001 0.000 0.197 2501 K C 0.834 177.541 176.600 0.179 0.000 1.043 2501 K CA 1.384 57.749 56.287 0.131 0.000 0.997 2501 K CB -0.105 32.413 32.500 0.030 0.000 0.807 2501 K HN 0.632 nan 8.250 nan 0.000 0.497 2502 T N -4.743 109.950 114.554 0.232 0.000 2.916 2502 T HA 0.411 4.762 4.350 0.001 0.000 0.292 2502 T C 0.816 175.706 174.700 0.316 0.000 1.055 2502 T CA 0.042 62.287 62.100 0.241 0.000 1.009 2502 T CB 1.621 70.574 68.868 0.141 0.000 1.118 2502 T HN 0.024 nan 8.240 nan 0.000 0.497 2503 V N 1.042 121.141 119.914 0.309 0.000 2.626 2503 V HA -0.035 4.086 4.120 0.001 0.000 0.252 2503 V C 2.241 178.395 176.094 0.099 0.000 1.067 2503 V CA 1.974 64.389 62.300 0.191 0.000 1.081 2503 V CB -0.892 31.082 31.823 0.252 0.000 0.686 2503 V HN 0.967 nan 8.190 nan 0.000 0.468 2504 E N 0.564 120.827 120.200 0.106 0.000 2.110 2504 E HA -0.114 4.237 4.350 0.001 0.000 0.193 2504 E C 2.227 178.870 176.600 0.071 0.000 0.988 2504 E CA 1.498 57.941 56.400 0.072 0.000 0.804 2504 E CB -0.541 29.196 29.700 0.063 0.000 0.745 2504 E HN 0.677 nan 8.360 nan 0.000 0.458 2505 A N 0.192 123.088 122.820 0.126 0.000 1.898 2505 A HA -0.144 4.176 4.320 0.001 0.000 0.216 2505 A C 2.044 179.764 177.584 0.228 0.000 1.181 2505 A CA 1.083 53.240 52.037 0.200 0.000 0.620 2505 A CB -0.716 18.439 19.000 0.258 0.000 0.819 2505 A HN 0.327 nan 8.150 nan 0.000 0.442 2506 F N 1.528 121.378 119.950 -0.166 0.000 2.075 2506 F HA -0.183 4.345 4.527 0.001 0.000 0.297 2506 F C 1.787 177.361 175.800 -0.377 0.000 1.113 2506 F CA 2.044 59.629 58.000 -0.692 0.000 1.218 2506 F CB -0.548 37.703 39.000 -1.249 0.000 0.984 2506 F HN 0.245 nan 8.300 nan 0.000 0.472 2507 D N 0.481 120.698 120.400 -0.305 0.000 2.133 2507 D HA -0.227 4.414 4.640 0.001 0.000 0.192 2507 D C 2.371 178.533 176.300 -0.231 0.000 1.001 2507 D CA 1.777 55.641 54.000 -0.226 0.000 0.844 2507 D CB -0.800 40.002 40.800 0.003 0.000 0.944 2507 D HN 0.391 nan 8.370 nan 0.000 0.447 2508 A N 0.827 123.576 122.820 -0.117 0.000 1.877 2508 A HA -0.203 4.118 4.320 0.001 0.000 0.216 2508 A C 1.935 179.447 177.584 -0.120 0.000 1.186 2508 A CA 1.935 53.931 52.037 -0.068 0.000 0.620 2508 A CB -0.539 18.466 19.000 0.009 0.000 0.822 2508 A HN 0.052 nan 8.150 nan 0.000 0.443 2509 D N -0.704 119.631 120.400 -0.107 0.000 2.097 2509 D HA -0.127 4.514 4.640 0.001 0.000 0.195 2509 D C 2.114 178.197 176.300 -0.362 0.000 0.989 2509 D CA 1.178 55.110 54.000 -0.114 0.000 0.827 2509 D CB -0.274 40.596 40.800 0.116 0.000 0.966 2509 D HN 0.239 nan 8.370 nan 0.000 0.456 2510 M N 0.074 119.281 119.600 -0.656 0.000 2.065 2510 M HA -0.115 4.365 4.480 0.001 0.000 0.259 2510 M C 2.432 178.146 176.300 -0.976 0.000 1.071 2510 M CA 1.123 55.829 55.300 -0.991 0.000 1.109 2510 M CB -1.070 30.633 32.600 -1.495 0.000 1.313 2510 M HN 0.089 nan 8.290 nan 0.000 0.408 2511 L N -0.440 120.405 121.223 -0.630 0.000 2.191 2511 L HA -0.219 4.121 4.340 0.001 0.000 0.212 2511 L C 2.518 179.271 176.870 -0.193 0.000 1.103 2511 L CA 1.088 55.741 54.840 -0.312 0.000 0.769 2511 L CB -0.726 41.301 42.059 -0.053 0.000 0.908 2511 L HN 0.383 nan 8.230 nan 0.000 0.438 2512 K N 0.338 120.615 120.400 -0.205 0.000 2.097 2512 K HA -0.133 4.187 4.320 0.001 0.000 0.205 2512 K C 2.004 178.536 176.600 -0.114 0.000 1.050 2512 K CA 1.109 57.329 56.287 -0.112 0.000 0.938 2512 K CB 0.079 32.527 32.500 -0.085 0.000 0.718 2512 K HN 0.055 nan 8.250 nan 0.000 0.442 2513 V N 1.125 120.901 119.914 -0.230 0.000 2.343 2513 V HA -0.239 3.881 4.120 0.001 0.000 0.247 2513 V C 2.108 178.164 176.094 -0.063 0.000 1.051 2513 V CA 1.692 63.877 62.300 -0.193 0.000 1.036 2513 V CB -0.620 31.003 31.823 -0.333 0.000 0.654 2513 V HN 0.224 nan 8.190 nan 0.000 0.451 2514 F N 0.184 120.073 119.950 -0.101 0.000 2.113 2514 F HA -0.055 4.472 4.527 0.000 0.000 0.297 2514 F C 2.555 178.344 175.800 -0.019 0.000 1.103 2514 F CA 1.335 59.289 58.000 -0.075 0.000 1.248 2514 F CB -0.994 37.933 39.000 -0.122 0.000 0.999 2514 F HN -0.014 nan 8.300 nan 0.000 0.475 2515 R N 0.550 121.150 120.500 0.167 0.000 2.070 2515 R HA -0.172 4.168 4.340 0.001 0.000 0.233 2515 R C 2.002 178.354 176.300 0.087 0.000 1.137 2515 R CA 1.614 57.776 56.100 0.104 0.000 0.945 2515 R CB -0.448 29.887 30.300 0.059 0.000 0.845 2515 R HN 0.201 nan 8.270 nan 0.000 0.430 2516 N N 0.474 119.212 118.700 0.063 0.000 2.192 2516 N HA -0.180 4.561 4.740 0.001 0.000 0.188 2516 N C 1.442 177.042 175.510 0.151 0.000 1.013 2516 N CA 1.504 54.586 53.050 0.053 0.000 0.863 2516 N CB -0.294 38.209 38.487 0.028 0.000 0.990 2516 N HN 0.309 nan 8.380 nan 0.000 0.430 2517 A N 0.977 123.928 122.820 0.219 0.000 1.897 2517 A HA -0.065 4.256 4.320 0.001 0.000 0.215 2517 A C 2.076 179.880 177.584 0.367 0.000 1.181 2517 A CA 1.089 53.348 52.037 0.370 0.000 0.620 2517 A CB -0.364 18.818 19.000 0.302 0.000 0.821 2517 A HN 0.296 nan 8.150 nan 0.000 0.443 2518 E N -0.427 119.903 120.200 0.215 0.000 2.106 2518 E HA -0.148 4.202 4.350 0.001 0.000 0.192 2518 E C 2.167 178.835 176.600 0.113 0.000 0.984 2518 E CA 1.280 57.771 56.400 0.152 0.000 0.806 2518 E CB -0.107 29.649 29.700 0.094 0.000 0.750 2518 E HN 0.403 nan 8.360 nan 0.000 0.458 2519 K N 0.053 120.507 120.400 0.090 0.000 2.097 2519 K HA -0.177 4.144 4.320 0.001 0.000 0.206 2519 K C 1.885 178.496 176.600 0.018 0.000 1.049 2519 K CA 1.317 57.625 56.287 0.034 0.000 0.933 2519 K CB -0.438 32.066 32.500 0.005 0.000 0.717 2519 K HN 0.374 nan 8.250 nan 0.000 0.442 2520 Y N -1.149 119.092 120.300 -0.099 0.000 2.301 2520 Y HA 0.096 4.647 4.550 0.001 0.000 0.295 2520 Y C 1.706 177.422 175.900 -0.307 0.000 1.119 2520 Y CA 1.459 59.411 58.100 -0.247 0.000 1.162 2520 Y CB 0.158 38.415 38.460 -0.338 0.000 1.046 2520 Y HN 0.249 nan 8.280 nan 0.000 0.538 2521 Y N -0.195 120.163 120.300 0.097 0.000 2.503 2521 Y HA 0.404 4.954 4.550 0.001 0.000 0.277 2521 Y C 1.122 177.005 175.900 -0.028 0.000 1.102 2521 Y CA 0.428 58.535 58.100 0.012 0.000 1.261 2521 Y CB 0.191 38.714 38.460 0.105 0.000 1.096 2521 Y HN 0.043 nan 8.280 nan 0.000 0.546 2522 G N -0.245 108.628 108.800 0.123 0.000 3.055 2522 G HA2 0.024 3.985 3.960 0.001 0.000 0.686 2522 G HA3 0.024 3.985 3.960 0.001 0.000 0.686 2522 G C 0.609 175.551 174.900 0.070 0.000 1.087 2522 G CA -0.320 44.816 45.100 0.059 0.000 0.779 2522 G HN 0.396 nan 8.290 nan 0.000 0.599 2523 R N 0.473 121.000 120.500 0.045 0.000 2.185 2523 R HA 0.118 4.458 4.340 0.001 0.000 0.247 2523 R C 2.730 179.042 176.300 0.020 0.000 1.159 2523 R CA 3.129 59.247 56.100 0.030 0.000 0.988 2523 R CB -1.245 29.066 30.300 0.018 0.000 0.871 2523 R HN 2.273 nan 8.270 nan 0.000 0.458 2524 K N 0.958 121.370 120.400 0.021 0.000 2.356 2524 K HA 0.210 4.530 4.320 0.001 0.000 0.195 2524 K C 1.536 178.146 176.600 0.016 0.000 1.037 2524 K CA 0.709 57.004 56.287 0.013 0.000 1.014 2524 K CB -0.467 32.038 32.500 0.008 0.000 0.815 2524 K HN 0.845 nan 8.250 nan 0.000 0.507 2525 S N 0.840 116.560 115.700 0.033 0.000 2.589 2525 S HA 0.148 4.619 4.470 0.001 0.000 0.265 2525 S C -1.456 173.150 174.600 0.009 0.000 1.342 2525 S CA -0.436 57.786 58.200 0.038 0.000 1.005 2525 S CB 1.098 64.354 63.200 0.094 0.000 0.909 2525 S HN 0.238 nan 8.310 nan 0.000 0.555 2526 P HA -0.040 nan 4.420 nan 0.000 0.220 2526 P C 1.368 178.630 177.300 -0.063 0.000 1.148 2526 P CA 0.612 63.694 63.100 -0.030 0.000 0.803 2526 P CB -0.162 31.521 31.700 -0.029 0.000 0.782 2527 V N 0.140 119.989 119.914 -0.108 0.000 2.667 2527 V HA -0.063 4.058 4.120 0.001 0.000 0.252 2527 V C 2.707 178.747 176.094 -0.091 0.000 1.065 2527 V CA 2.212 64.400 62.300 -0.186 0.000 1.083 2527 V CB -1.487 30.026 31.823 -0.516 0.000 0.692 2527 V HN 0.194 nan 8.190 nan 0.000 0.468 2528 G N -0.305 108.481 108.800 -0.023 0.000 2.411 2528 G HA2 -0.132 3.829 3.960 0.001 0.000 0.213 2528 G HA3 -0.132 3.829 3.960 0.001 0.000 0.213 2528 G C 1.684 176.561 174.900 -0.039 0.000 1.166 2528 G CA 0.186 45.285 45.100 -0.002 0.000 0.802 2528 G HN 0.384 nan 8.290 nan 0.000 0.533 2529 R N 0.522 121.001 120.500 -0.034 0.000 2.117 2529 R HA -0.085 4.256 4.340 0.001 0.000 0.243 2529 R C 2.065 178.327 176.300 -0.062 0.000 1.143 2529 R CA 1.740 57.816 56.100 -0.040 0.000 0.968 2529 R CB -0.176 30.108 30.300 -0.027 0.000 0.863 2529 R HN 0.250 nan 8.270 nan 0.000 0.444 2530 D N -0.296 120.062 120.400 -0.070 0.000 2.085 2530 D HA -0.088 4.552 4.640 0.001 0.000 0.199 2530 D C 2.011 178.221 176.300 -0.150 0.000 0.981 2530 D CA 0.976 54.927 54.000 -0.081 0.000 0.834 2530 D CB -0.438 40.322 40.800 -0.068 0.000 0.992 2530 D HN -0.064 nan 8.370 nan 0.000 0.457 2531 V N 1.008 120.827 119.914 -0.158 0.000 2.324 2531 V HA -0.311 3.809 4.120 0.001 0.000 0.250 2531 V C 2.750 178.596 176.094 -0.414 0.000 1.060 2531 V CA 1.768 63.901 62.300 -0.278 0.000 1.042 2531 V CB -0.543 31.199 31.823 -0.135 0.000 0.650 2531 V HN 0.410 nan 8.190 nan 0.000 0.450 2532 C N 0.428 119.582 119.300 -0.244 0.000 2.393 2532 C HA -0.258 4.203 4.460 0.001 0.000 0.276 2532 C C 2.968 177.795 174.990 -0.273 0.000 1.215 2532 C CA 2.086 60.971 59.018 -0.221 0.000 1.743 2532 C CB -1.053 26.620 27.740 -0.112 0.000 2.044 2532 C HN 0.610 nan 8.230 nan 0.000 0.464 2533 R N -0.143 120.221 120.500 -0.227 0.000 2.115 2533 R HA 0.026 4.367 4.340 0.001 0.000 0.230 2533 R C 2.308 178.389 176.300 -0.365 0.000 1.111 2533 R CA 1.394 57.368 56.100 -0.209 0.000 0.976 2533 R CB -0.294 29.946 30.300 -0.099 0.000 0.870 2533 R HN 0.643 nan 8.270 nan 0.000 0.445 2534 L N 0.144 121.083 121.223 -0.472 0.000 2.141 2534 L HA -0.140 4.201 4.340 0.001 0.000 0.209 2534 L C 2.477 178.913 176.870 -0.724 0.000 1.094 2534 L CA 1.273 55.744 54.840 -0.616 0.000 0.763 2534 L CB -0.329 41.405 42.059 -0.541 0.000 0.908 2534 L HN 0.219 nan 8.230 nan 0.000 0.437 2535 R N 0.176 120.119 120.500 -0.929 0.000 2.083 2535 R HA -0.189 4.151 4.340 0.001 0.000 0.237 2535 R C 2.292 178.085 176.300 -0.845 0.000 1.137 2535 R CA 1.299 56.839 56.100 -0.934 0.000 0.951 2535 R CB -0.373 29.464 30.300 -0.772 0.000 0.851 2535 R HN 0.305 nan 8.270 nan 0.000 0.434 2536 K N 0.537 120.642 120.400 -0.491 0.000 2.044 2536 K HA -0.173 4.148 4.320 0.001 0.000 0.210 2536 K C 2.247 178.727 176.600 -0.200 0.000 1.049 2536 K CA 1.583 57.734 56.287 -0.226 0.000 0.927 2536 K CB -0.236 32.200 32.500 -0.107 0.000 0.713 2536 K HN 0.194 nan 8.250 nan 0.000 0.443 2537 A N 0.636 123.285 122.820 -0.286 0.000 1.883 2537 A HA -0.230 4.091 4.320 0.001 0.000 0.217 2537 A C 2.059 179.584 177.584 -0.099 0.000 1.186 2537 A CA 1.544 53.440 52.037 -0.235 0.000 0.624 2537 A CB -0.894 17.765 19.000 -0.569 0.000 0.822 2537 A HN 0.430 nan 8.150 nan 0.000 0.444 2538 Y N -0.396 119.753 120.300 -0.251 0.000 2.128 2538 Y HA -0.277 4.274 4.550 0.001 0.000 0.284 2538 Y C 2.171 178.064 175.900 -0.012 0.000 1.154 2538 Y CA 1.959 59.991 58.100 -0.114 0.000 1.149 2538 Y CB -0.564 37.859 38.460 -0.061 0.000 0.976 2538 Y HN 0.429 nan 8.280 nan 0.000 0.505 2539 Y N -0.104 120.193 120.300 -0.004 0.000 2.352 2539 Y HA -0.181 4.369 4.550 0.000 0.000 0.292 2539 Y C 2.255 178.129 175.900 -0.044 0.000 1.136 2539 Y CA 0.918 58.983 58.100 -0.059 0.000 1.227 2539 Y CB -1.058 37.415 38.460 0.021 0.000 0.991 2539 Y HN 0.212 nan 8.280 nan 0.000 0.545 2540 N N 0.227 118.982 118.700 0.090 0.000 2.080 2540 N HA -0.115 4.625 4.740 0.001 0.000 0.189 2540 N C 2.155 177.699 175.510 0.055 0.000 1.036 2540 N CA 1.448 54.536 53.050 0.064 0.000 0.846 2540 N CB -0.767 37.740 38.487 0.035 0.000 1.015 2540 N HN 0.342 nan 8.380 nan 0.000 0.423 2541 A N 1.900 124.727 122.820 0.011 0.000 1.940 2541 A HA -0.114 4.207 4.320 0.001 0.000 0.219 2541 A C 2.264 179.841 177.584 -0.012 0.000 1.176 2541 A CA 1.134 53.181 52.037 0.017 0.000 0.631 2541 A CB -0.271 18.750 19.000 0.036 0.000 0.814 2541 A HN 0.096 nan 8.150 nan 0.000 0.446 2542 R N -1.105 119.316 120.500 -0.131 0.000 2.092 2542 R HA -0.111 4.230 4.340 0.001 0.000 0.231 2542 R C 2.143 178.450 176.300 0.011 0.000 1.119 2542 R CA 1.485 57.512 56.100 -0.121 0.000 0.970 2542 R CB -0.945 29.172 30.300 -0.306 0.000 0.864 2542 R HN 0.790 nan 8.270 nan 0.000 0.440 2543 H N 1.182 120.235 119.070 -0.028 0.000 2.353 2543 H HA -0.056 4.500 4.556 0.000 0.000 0.300 2543 H C 1.419 176.750 175.328 0.006 0.000 1.090 2543 H CA 1.589 57.635 56.048 -0.002 0.000 1.327 2543 H CB 0.367 30.134 29.762 0.009 0.000 1.383 2543 H HN 0.290 nan 8.280 nan 0.000 0.508 2544 E N -0.059 120.264 120.200 0.204 0.000 2.106 2544 E HA -0.076 4.275 4.350 0.001 0.000 0.192 2544 E C 2.328 178.977 176.600 0.081 0.000 0.984 2544 E CA 0.774 57.260 56.400 0.143 0.000 0.806 2544 E CB -0.017 29.740 29.700 0.095 0.000 0.750 2544 E HN 0.481 nan 8.360 nan 0.000 0.458 2545 A N 1.260 124.118 122.820 0.062 0.000 2.067 2545 A HA -0.170 4.151 4.320 0.001 0.000 0.219 2545 A C 2.246 179.849 177.584 0.031 0.000 1.158 2545 A CA 1.467 53.534 52.037 0.050 0.000 0.661 2545 A CB -0.591 18.451 19.000 0.070 0.000 0.801 2545 A HN 0.322 nan 8.150 nan 0.000 0.452 2546 S N 0.549 116.251 115.700 0.004 0.000 2.387 2546 S HA -0.142 4.329 4.470 0.001 0.000 0.230 2546 S C 2.034 176.622 174.600 -0.019 0.000 1.035 2546 S CA 1.512 59.695 58.200 -0.029 0.000 1.014 2546 S CB -0.763 62.360 63.200 -0.128 0.000 0.836 2546 S HN 0.918 nan 8.310 nan 0.000 0.466 2547 A N 1.967 124.781 122.820 -0.011 0.000 1.858 2547 A HA -0.155 4.166 4.320 0.001 0.000 0.216 2547 A C 2.386 179.970 177.584 0.000 0.000 1.190 2547 A CA 1.672 53.706 52.037 -0.004 0.000 0.617 2547 A CB -0.985 18.019 19.000 0.008 0.000 0.827 2547 A HN 0.682 nan 8.150 nan 0.000 0.443 2548 Q N -0.517 119.286 119.800 0.005 0.000 2.124 2548 Q HA -0.088 4.252 4.340 0.001 0.000 0.202 2548 Q C 2.012 178.010 176.000 -0.005 0.000 0.977 2548 Q CA 1.484 57.285 55.803 -0.002 0.000 0.850 2548 Q CB -0.361 28.375 28.738 -0.004 0.000 0.901 2548 Q HN 0.740 nan 8.270 nan 0.000 0.429 2549 I N 0.996 121.571 120.570 0.009 0.000 2.286 2549 I HA -0.259 3.911 4.170 0.001 0.000 0.248 2549 I C 1.496 177.623 176.117 0.017 0.000 1.115 2549 I CA 0.928 62.241 61.300 0.022 0.000 1.392 2549 I CB -0.220 37.822 38.000 0.069 0.000 1.065 2549 I HN 0.165 nan 8.210 nan 0.000 0.418 2550 D N 0.291 120.696 120.400 0.009 0.000 2.123 2550 D HA -0.171 4.470 4.640 0.001 0.000 0.200 2550 D C 2.141 178.441 176.300 0.001 0.000 0.976 2550 D CA 1.185 55.188 54.000 0.004 0.000 0.831 2550 D CB -0.231 40.567 40.800 -0.004 0.000 0.974 2550 D HN 0.184 nan 8.370 nan 0.000 0.469 2551 E N 0.312 120.510 120.200 -0.003 0.000 2.118 2551 E HA -0.144 4.207 4.350 0.001 0.000 0.195 2551 E C 2.260 178.855 176.600 -0.008 0.000 0.992 2551 E CA 0.646 57.043 56.400 -0.005 0.000 0.804 2551 E CB -0.475 29.221 29.700 -0.007 0.000 0.741 2551 E HN 0.419 nan 8.360 nan 0.000 0.458 2552 I N -0.253 120.309 120.570 -0.012 0.000 2.141 2552 I HA -0.164 4.006 4.170 0.001 0.000 0.236 2552 I C 2.654 178.766 176.117 -0.008 0.000 1.071 2552 I CA 1.276 62.565 61.300 -0.018 0.000 1.345 2552 I CB -0.417 37.561 38.000 -0.036 0.000 1.066 2552 I HN 0.163 nan 8.210 nan 0.000 0.406 2553 V N 1.008 120.923 119.914 0.002 0.000 2.380 2553 V HA -0.233 3.887 4.120 0.001 0.000 0.251 2553 V C 1.908 178.007 176.094 0.008 0.000 1.063 2553 V CA 1.969 64.276 62.300 0.012 0.000 1.055 2553 V CB -1.253 30.586 31.823 0.026 0.000 0.657 2553 V HN 0.622 nan 8.190 nan 0.000 0.455 2554 G N -0.843 107.959 108.800 0.004 0.000 3.562 2554 G HA2 0.153 4.114 3.960 0.001 0.000 0.279 2554 G HA3 0.153 4.114 3.960 0.001 0.000 0.279 2554 G C 0.800 175.700 174.900 -0.001 0.000 1.314 2554 G CA -0.172 44.930 45.100 0.002 0.000 1.189 2554 G HN 0.567 nan 8.290 nan 0.000 0.562 2555 E N -0.434 119.765 120.200 -0.002 0.000 2.460 2555 E HA 0.144 4.494 4.350 0.001 0.000 0.200 2555 E C 1.819 178.418 176.600 -0.002 0.000 1.011 2555 E CA 0.444 56.842 56.400 -0.003 0.000 0.912 2555 E CB 0.400 30.096 29.700 -0.007 0.000 0.953 2555 E HN 0.478 nan 8.360 nan 0.000 0.494 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 62.101 62.100 0.002 0.000 1.349 2556 T CB 0.000 68.871 68.868 0.004 0.000 0.612 2556 T HN 0.000 nan 8.240 nan 0.000 0.658