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 2hyb_1_I DATA FIRST_RESID 2402 DATA SEQUENCE SILHTVNKSP FERNSLESCL KFATEGASVL LFEDGIYAAL AGTRVESQVT DATA SEQUENCE EALGKLKLYV LGPDLKARGF SDERVIPGIS VVDYAGFVDL TTECDTVQAW DATA SEQUENCE L 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 2402 S HA 0.000 nan 4.470 nan 0.000 0.327 2402 S C 0.000 174.587 174.600 -0.022 0.000 1.055 2402 S CA 0.000 58.203 58.200 0.006 0.000 1.107 2402 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2403 I N 2.989 123.539 120.570 -0.033 0.000 2.359 2403 I HA 0.474 4.644 4.170 -0.000 0.000 0.294 2403 I C -1.066 174.942 176.117 -0.182 0.000 0.987 2403 I CA -0.719 60.494 61.300 -0.145 0.000 1.225 2403 I CB 1.696 39.543 38.000 -0.255 0.000 1.366 2403 I HN 0.128 nan 8.210 nan 0.000 0.466 2404 L N 7.181 128.293 121.223 -0.185 0.000 2.277 2404 L HA 0.382 4.722 4.340 -0.000 0.000 0.284 2404 L C -0.527 176.282 176.870 -0.101 0.000 1.028 2404 L CA -0.092 54.687 54.840 -0.101 0.000 0.835 2404 L CB 0.192 42.213 42.059 -0.063 0.000 1.215 2404 L HN 0.427 nan 8.230 nan 0.000 0.425 2405 H N 3.262 122.418 119.070 0.142 0.000 2.620 2405 H HA 0.371 4.927 4.556 -0.000 0.000 0.313 2405 H C -0.118 175.329 175.328 0.198 0.000 1.075 2405 H CA 0.031 56.237 56.048 0.262 0.000 1.397 2405 H CB 1.014 30.965 29.762 0.315 0.000 1.446 2405 H HN 0.662 nan 8.280 nan 0.000 0.493 2406 T N 0.271 115.045 114.554 0.367 0.000 2.797 2406 T HA 0.522 4.872 4.350 -0.000 0.000 0.279 2406 T C -0.188 174.764 174.700 0.419 0.000 0.991 2406 T CA -0.852 61.416 62.100 0.280 0.000 0.979 2406 T CB 1.088 70.084 68.868 0.213 0.000 0.943 2406 T HN 0.206 nan 8.240 nan 0.000 0.444 2407 V N 4.324 124.444 119.914 0.343 0.000 2.444 2407 V HA 0.448 4.568 4.120 -0.000 0.000 0.294 2407 V C 0.642 176.839 176.094 0.173 0.000 1.022 2407 V CA -0.908 61.535 62.300 0.238 0.000 0.850 2407 V CB 1.200 33.071 31.823 0.079 0.000 0.992 2407 V HN 1.109 nan 8.190 nan 0.000 0.426 2408 N N 2.068 120.779 118.700 0.018 0.000 2.200 2408 N HA 0.278 5.018 4.740 -0.000 0.000 0.224 2408 N C -0.017 175.382 175.510 -0.186 0.000 1.179 2408 N CA -0.635 52.214 53.050 -0.335 0.000 0.877 2408 N CB 0.716 38.815 38.487 -0.647 0.000 1.072 2408 N HN 0.378 nan 8.380 nan 0.000 0.519 2409 K N 0.320 120.682 120.400 -0.064 0.000 2.328 2409 K HA 0.347 4.667 4.320 -0.000 0.000 0.246 2409 K C -0.806 175.783 176.600 -0.018 0.000 0.955 2409 K CA -0.827 55.444 56.287 -0.027 0.000 0.817 2409 K CB 1.997 34.499 32.500 0.004 0.000 1.208 2409 K HN 0.046 nan 8.250 nan 0.000 0.432 2410 S N 2.577 118.295 115.700 0.030 0.000 2.549 2410 S HA 0.134 4.604 4.470 -0.000 0.000 0.283 2410 S C -1.506 173.014 174.600 -0.133 0.000 1.320 2410 S CA -1.114 57.102 58.200 0.028 0.000 1.058 2410 S CB 0.410 63.701 63.200 0.153 0.000 0.882 2410 S HN 0.434 nan 8.310 nan 0.000 0.498 2411 P HA -0.008 nan 4.420 nan 0.000 0.230 2411 P C 0.599 177.608 177.300 -0.485 0.000 1.158 2411 P CA 0.997 63.805 63.100 -0.487 0.000 0.769 2411 P CB -0.085 31.210 31.700 -0.675 0.000 0.807 2412 F N 0.040 119.979 119.950 -0.018 0.000 2.754 2412 F HA 0.200 4.727 4.527 -0.000 0.000 0.297 2412 F C 2.501 178.286 175.800 -0.025 0.000 1.122 2412 F CA 0.192 58.172 58.000 -0.034 0.000 1.400 2412 F CB -0.067 38.895 39.000 -0.064 0.000 1.117 2412 F HN -0.023 nan 8.300 nan 0.000 0.587 2413 E N 0.162 120.411 120.200 0.083 0.000 2.364 2413 E HA 0.163 4.513 4.350 -0.000 0.000 0.203 2413 E C 0.444 177.062 176.600 0.030 0.000 0.888 2413 E CA 0.076 56.512 56.400 0.060 0.000 0.989 2413 E CB 0.595 30.332 29.700 0.061 0.000 0.985 2413 E HN 0.102 nan 8.360 nan 0.000 0.499 2414 R N 0.805 121.308 120.500 0.004 0.000 2.686 2414 R HA 0.233 4.572 4.340 -0.000 0.000 0.286 2414 R C 0.230 176.519 176.300 -0.017 0.000 0.969 2414 R CA -0.319 55.784 56.100 0.006 0.000 0.898 2414 R CB 1.007 31.318 30.300 0.018 0.000 1.183 2414 R HN 0.116 nan 8.270 nan 0.000 0.456 2415 N N 0.943 119.646 118.700 0.005 0.000 2.521 2415 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 2415 N C -0.034 175.470 175.510 -0.012 0.000 1.146 2415 N CA 0.429 53.475 53.050 -0.008 0.000 0.893 2415 N CB 0.237 38.736 38.487 0.021 0.000 0.975 2415 N HN 0.314 nan 8.380 nan 0.000 0.451 2416 S N 1.125 116.833 115.700 0.014 0.000 2.383 2416 S HA -0.063 4.407 4.470 -0.000 0.000 0.229 2416 S C 1.733 176.256 174.600 -0.128 0.000 1.030 2416 S CA 0.417 58.642 58.200 0.041 0.000 1.002 2416 S CB -0.243 63.021 63.200 0.107 0.000 0.829 2416 S HN 0.368 nan 8.310 nan 0.000 0.467 2417 L N 1.671 122.805 121.223 -0.148 0.000 2.056 2417 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 2417 L C 2.246 178.952 176.870 -0.273 0.000 1.078 2417 L CA 1.793 56.501 54.840 -0.221 0.000 0.749 2417 L CB -0.788 41.154 42.059 -0.195 0.000 0.901 2417 L HN 0.394 nan 8.230 nan 0.000 0.433 2418 E N -0.370 119.706 120.200 -0.206 0.000 2.038 2418 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 2418 E C 2.150 178.603 176.600 -0.246 0.000 1.000 2418 E CA 1.639 57.922 56.400 -0.194 0.000 0.803 2418 E CB -0.066 29.561 29.700 -0.122 0.000 0.750 2418 E HN 0.446 nan 8.360 nan 0.000 0.448 2419 S N 0.617 116.187 115.700 -0.216 0.000 2.365 2419 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 2419 S C 2.194 176.435 174.600 -0.599 0.000 1.039 2419 S CA 1.180 59.277 58.200 -0.171 0.000 1.033 2419 S CB -0.579 62.664 63.200 0.073 0.000 0.887 2419 S HN 0.460 nan 8.310 nan 0.000 0.447 2420 C N 1.880 120.456 119.300 -1.207 0.000 2.413 2420 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 2420 C C 2.413 176.972 174.990 -0.718 0.000 1.228 2420 C CA 0.799 58.887 59.018 -1.549 0.000 1.731 2420 C CB -1.594 25.298 27.740 -1.413 0.000 2.042 2420 C HN 0.594 nan 8.230 nan 0.000 0.468 2421 L N 0.644 121.576 121.223 -0.485 0.000 2.275 2421 L HA -0.109 4.230 4.340 -0.000 0.000 0.215 2421 L C 2.687 179.387 176.870 -0.284 0.000 1.119 2421 L CA 1.744 56.394 54.840 -0.317 0.000 0.790 2421 L CB -0.742 41.172 42.059 -0.241 0.000 0.919 2421 L HN 0.507 nan 8.230 nan 0.000 0.443 2422 K N 0.300 120.492 120.400 -0.347 0.000 2.116 2422 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 2422 K C 1.751 178.034 176.600 -0.528 0.000 1.052 2422 K CA 1.238 57.254 56.287 -0.453 0.000 0.952 2422 K CB 0.066 32.204 32.500 -0.602 0.000 0.729 2422 K HN 0.155 nan 8.250 nan 0.000 0.446 2423 F N 0.922 120.801 119.950 -0.118 0.000 2.678 2423 F HA 0.334 4.861 4.527 -0.000 0.000 0.291 2423 F C 0.890 176.687 175.800 -0.006 0.000 1.123 2423 F CA -0.402 57.602 58.000 0.006 0.000 1.395 2423 F CB 0.195 39.305 39.000 0.182 0.000 1.121 2423 F HN -0.074 nan 8.300 nan 0.000 0.592 2424 A N 1.136 123.942 122.820 -0.022 0.000 2.511 2424 A HA 0.413 4.733 4.320 -0.000 0.000 0.242 2424 A C 0.585 178.204 177.584 0.057 0.000 1.069 2424 A CA 0.310 52.319 52.037 -0.047 0.000 0.763 2424 A CB -0.328 18.505 19.000 -0.279 0.000 1.001 2424 A HN 0.284 nan 8.150 nan 0.000 0.498 2425 T N 0.019 114.657 114.554 0.140 0.000 2.949 2425 T HA 0.555 4.904 4.350 -0.000 0.000 0.287 2425 T C -0.001 174.748 174.700 0.083 0.000 1.034 2425 T CA -0.583 61.573 62.100 0.095 0.000 1.018 2425 T CB 0.792 69.725 68.868 0.108 0.000 1.135 2425 T HN 0.753 nan 8.240 nan 0.000 0.532 2426 E N 0.061 120.293 120.200 0.054 0.000 2.829 2426 E HA 0.256 4.606 4.350 -0.000 0.000 0.264 2426 E C 1.521 178.155 176.600 0.057 0.000 0.922 2426 E CA 1.836 58.262 56.400 0.044 0.000 0.960 2426 E CB -0.811 28.908 29.700 0.032 0.000 0.918 2426 E HN 1.299 nan 8.360 nan 0.000 0.497 2427 G N 2.189 111.021 108.800 0.054 0.000 2.179 2427 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 2427 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 2427 G C 0.441 175.391 174.900 0.083 0.000 0.977 2427 G CA 0.327 45.463 45.100 0.060 0.000 0.641 2427 G HN 0.995 nan 8.290 nan 0.000 0.533 2428 A N -0.361 122.525 122.820 0.111 0.000 2.296 2428 A HA 0.814 5.134 4.320 -0.000 0.000 0.264 2428 A C 0.629 178.315 177.584 0.169 0.000 1.097 2428 A CA 0.861 52.991 52.037 0.155 0.000 0.811 2428 A CB 0.792 19.947 19.000 0.260 0.000 1.072 2428 A HN 1.008 nan 8.150 nan 0.000 0.495 2429 S N -1.171 114.641 115.700 0.187 0.000 2.532 2429 S HA 0.614 5.083 4.470 -0.000 0.000 0.301 2429 S C -0.922 173.818 174.600 0.235 0.000 1.083 2429 S CA -0.459 57.871 58.200 0.217 0.000 1.025 2429 S CB 1.629 64.913 63.200 0.141 0.000 1.056 2429 S HN 0.618 nan 8.310 nan 0.000 0.494 2430 V N 3.393 123.449 119.914 0.237 0.000 2.531 2430 V HA 0.510 4.630 4.120 -0.000 0.000 0.301 2430 V C -1.066 175.116 176.094 0.147 0.000 1.034 2430 V CA -0.697 61.713 62.300 0.183 0.000 0.865 2430 V CB 1.539 33.420 31.823 0.097 0.000 0.995 2430 V HN 0.689 nan 8.190 nan 0.000 0.424 2431 L N 6.613 127.866 121.223 0.050 0.000 2.305 2431 L HA 0.648 4.988 4.340 -0.000 0.000 0.284 2431 L C -0.755 176.109 176.870 -0.009 0.000 1.013 2431 L CA 0.026 54.824 54.840 -0.070 0.000 0.819 2431 L CB 1.245 43.070 42.059 -0.390 0.000 1.227 2431 L HN 0.550 nan 8.230 nan 0.000 0.417 2432 L N 6.526 127.760 121.223 0.018 0.000 2.289 2432 L HA 0.642 4.982 4.340 -0.000 0.000 0.285 2432 L C -0.522 176.425 176.870 0.129 0.000 1.049 2432 L CA -0.507 54.377 54.840 0.073 0.000 0.804 2432 L CB 1.005 43.061 42.059 -0.004 0.000 1.195 2432 L HN 0.686 nan 8.230 nan 0.000 0.428 2433 F N 0.239 120.101 119.950 -0.147 0.000 2.779 2433 F HA 0.635 5.162 4.527 -0.000 0.000 0.316 2433 F C 0.072 175.824 175.800 -0.079 0.000 1.164 2433 F CA -1.285 56.626 58.000 -0.148 0.000 0.924 2433 F CB 0.686 39.562 39.000 -0.206 0.000 1.348 2433 F HN 0.619 nan 8.300 nan 0.000 0.467 2434 E N -0.173 119.888 120.200 -0.232 0.000 3.431 2434 E HA -0.291 4.059 4.350 -0.000 0.000 0.294 2434 E C 0.203 176.661 176.600 -0.237 0.000 1.487 2434 E CA 1.648 57.865 56.400 -0.304 0.000 2.027 2434 E CB -1.009 28.344 29.700 -0.577 0.000 1.966 2434 E HN 0.838 nan 8.360 nan 0.000 0.482 2435 D N -0.200 120.091 120.400 -0.181 0.000 2.309 2435 D HA -0.036 4.604 4.640 -0.000 0.000 0.212 2435 D C 1.659 177.913 176.300 -0.077 0.000 0.968 2435 D CA 1.290 55.245 54.000 -0.075 0.000 0.882 2435 D CB -0.688 40.155 40.800 0.071 0.000 0.918 2435 D HN 0.480 nan 8.370 nan 0.000 0.503 2436 G N 0.427 109.151 108.800 -0.126 0.000 2.535 2436 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 2436 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 2436 G C 1.566 176.400 174.900 -0.110 0.000 1.122 2436 G CA -0.032 45.018 45.100 -0.084 0.000 0.769 2436 G HN 0.200 nan 8.290 nan 0.000 0.549 2437 I N 0.251 120.697 120.570 -0.206 0.000 2.248 2437 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 2437 I C 2.235 178.199 176.117 -0.254 0.000 1.107 2437 I CA 0.903 62.049 61.300 -0.257 0.000 1.373 2437 I CB -0.354 37.431 38.000 -0.357 0.000 1.055 2437 I HN 0.373 nan 8.210 nan 0.000 0.418 2438 Y N -0.466 119.780 120.300 -0.090 0.000 2.569 2438 Y HA -0.141 4.408 4.550 -0.000 0.000 0.293 2438 Y C 2.278 178.119 175.900 -0.099 0.000 1.144 2438 Y CA 0.463 58.509 58.100 -0.091 0.000 1.321 2438 Y CB -0.538 37.957 38.460 0.059 0.000 0.982 2438 Y HN 0.186 nan 8.280 nan 0.000 0.558 2439 A N -0.323 122.477 122.820 -0.035 0.000 2.169 2439 A HA 0.250 4.570 4.320 -0.000 0.000 0.212 2439 A C 2.122 179.663 177.584 -0.072 0.000 1.153 2439 A CA 0.894 52.865 52.037 -0.111 0.000 0.756 2439 A CB -0.476 18.424 19.000 -0.167 0.000 0.813 2439 A HN 0.331 nan 8.150 nan 0.000 0.471 2440 A N -0.587 122.191 122.820 -0.071 0.000 2.238 2440 A HA 0.455 4.775 4.320 -0.000 0.000 0.210 2440 A C 0.717 178.264 177.584 -0.061 0.000 1.179 2440 A CA -0.224 51.773 52.037 -0.067 0.000 0.827 2440 A CB -0.238 18.721 19.000 -0.069 0.000 0.856 2440 A HN 0.392 nan 8.150 nan 0.000 0.488 2441 L N 1.080 122.259 121.223 -0.073 0.000 2.410 2441 L HA 0.394 4.734 4.340 -0.000 0.000 0.273 2441 L C 0.893 177.750 176.870 -0.023 0.000 1.152 2441 L CA -0.580 54.209 54.840 -0.085 0.000 0.855 2441 L CB 0.824 42.761 42.059 -0.202 0.000 1.129 2441 L HN 0.289 nan 8.230 nan 0.000 0.463 2442 A N 2.403 125.219 122.820 -0.007 0.000 2.406 2442 A HA 0.486 4.806 4.320 -0.000 0.000 0.243 2442 A C 1.248 178.842 177.584 0.018 0.000 1.082 2442 A CA 0.458 52.500 52.037 0.008 0.000 0.786 2442 A CB 0.178 19.186 19.000 0.013 0.000 1.029 2442 A HN 1.119 nan 8.150 nan 0.000 0.495 2443 G N -0.135 108.676 108.800 0.018 0.000 2.179 2443 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.260 2443 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.260 2443 G C 0.553 175.466 174.900 0.021 0.000 0.977 2443 G CA 1.363 46.475 45.100 0.019 0.000 0.641 2443 G HN 2.131 nan 8.290 nan 0.000 0.533 2444 T N -3.044 111.539 114.554 0.049 0.000 2.902 2444 T HA 0.610 4.960 4.350 -0.000 0.000 0.280 2444 T C 1.217 175.985 174.700 0.113 0.000 0.992 2444 T CA 0.222 62.380 62.100 0.096 0.000 1.015 2444 T CB 1.822 70.865 68.868 0.292 0.000 1.044 2444 T HN 0.227 nan 8.240 nan 0.000 0.520 2445 R N 0.182 120.771 120.500 0.148 0.000 2.211 2445 R HA -0.066 4.274 4.340 -0.000 0.000 0.240 2445 R C 1.582 177.963 176.300 0.135 0.000 1.144 2445 R CA 1.706 57.888 56.100 0.137 0.000 0.992 2445 R CB -0.525 29.879 30.300 0.174 0.000 0.869 2445 R HN 0.691 nan 8.270 nan 0.000 0.462 2446 V N -2.970 117.039 119.914 0.159 0.000 3.214 2446 V HA 0.160 4.280 4.120 -0.000 0.000 0.330 2446 V C 1.375 177.471 176.094 0.003 0.000 1.403 2446 V CA 0.091 62.412 62.300 0.035 0.000 1.143 2446 V CB 0.577 32.359 31.823 -0.070 0.000 1.098 2446 V HN 0.193 nan 8.190 nan 0.000 0.463 2447 E N 1.325 121.540 120.200 0.026 0.000 2.038 2447 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 2447 E C 2.229 178.819 176.600 -0.016 0.000 1.000 2447 E CA 1.872 58.273 56.400 0.003 0.000 0.803 2447 E CB -0.182 29.524 29.700 0.010 0.000 0.750 2447 E HN 0.671 nan 8.360 nan 0.000 0.448 2448 S N 0.297 115.989 115.700 -0.013 0.000 2.359 2448 S HA -0.286 4.184 4.470 -0.000 0.000 0.223 2448 S C 2.104 176.682 174.600 -0.036 0.000 1.039 2448 S CA 2.166 60.352 58.200 -0.022 0.000 1.042 2448 S CB -0.365 62.824 63.200 -0.018 0.000 0.915 2448 S HN 0.517 nan 8.310 nan 0.000 0.439 2449 Q N -0.250 119.523 119.800 -0.044 0.000 2.172 2449 Q HA 0.017 4.357 4.340 -0.000 0.000 0.200 2449 Q C 2.083 178.039 176.000 -0.073 0.000 0.964 2449 Q CA 1.412 57.178 55.803 -0.063 0.000 0.855 2449 Q CB -0.425 28.269 28.738 -0.074 0.000 0.918 2449 Q HN 0.469 nan 8.270 nan 0.000 0.444 2450 V N 1.822 121.694 119.914 -0.070 0.000 2.307 2450 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 2450 V C 2.232 178.288 176.094 -0.065 0.000 1.045 2450 V CA 2.276 64.531 62.300 -0.076 0.000 1.024 2450 V CB -0.829 30.952 31.823 -0.071 0.000 0.651 2450 V HN 0.491 nan 8.190 nan 0.000 0.449 2451 T N -0.793 113.730 114.554 -0.052 0.000 2.788 2451 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 2451 T C 1.888 176.559 174.700 -0.048 0.000 1.044 2451 T CA 1.291 63.363 62.100 -0.047 0.000 1.139 2451 T CB -0.268 68.579 68.868 -0.036 0.000 0.867 2451 T HN 0.403 nan 8.240 nan 0.000 0.454 2452 E N 1.069 121.240 120.200 -0.050 0.000 2.118 2452 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 2452 E C 2.422 178.989 176.600 -0.054 0.000 0.992 2452 E CA 1.140 57.510 56.400 -0.050 0.000 0.804 2452 E CB -0.236 29.432 29.700 -0.054 0.000 0.741 2452 E HN 0.526 nan 8.360 nan 0.000 0.458 2453 A N 0.685 123.467 122.820 -0.063 0.000 2.067 2453 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 2453 A C 2.222 179.774 177.584 -0.052 0.000 1.158 2453 A CA 0.446 52.445 52.037 -0.064 0.000 0.661 2453 A CB -0.477 18.476 19.000 -0.079 0.000 0.801 2453 A HN 0.215 nan 8.150 nan 0.000 0.452 2454 L N -0.569 120.621 121.223 -0.054 0.000 2.349 2454 L HA -0.172 4.168 4.340 -0.000 0.000 0.220 2454 L C 2.626 179.471 176.870 -0.041 0.000 1.130 2454 L CA 0.648 55.456 54.840 -0.053 0.000 0.791 2454 L CB -0.773 41.253 42.059 -0.056 0.000 0.918 2454 L HN 0.517 nan 8.230 nan 0.000 0.444 2455 G N 1.254 110.032 108.800 -0.036 0.000 2.604 2455 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 2455 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 2455 G C 1.580 176.468 174.900 -0.020 0.000 1.265 2455 G CA 0.970 46.053 45.100 -0.028 0.000 0.804 2455 G HN 0.366 nan 8.290 nan 0.000 0.579 2456 K N 0.248 120.637 120.400 -0.018 0.000 2.367 2456 K HA 0.293 4.613 4.320 -0.000 0.000 0.194 2456 K C 0.796 177.401 176.600 0.009 0.000 1.027 2456 K CA -0.005 56.279 56.287 -0.004 0.000 1.075 2456 K CB -0.078 32.421 32.500 -0.002 0.000 0.845 2456 K HN 0.389 nan 8.250 nan 0.000 0.529 2457 L N 0.820 122.043 121.223 0.001 0.000 2.335 2457 L HA 0.447 4.787 4.340 -0.000 0.000 0.268 2457 L C -0.214 176.663 176.870 0.011 0.000 1.016 2457 L CA -1.130 53.724 54.840 0.022 0.000 0.805 2457 L CB 1.283 43.352 42.059 0.015 0.000 1.311 2457 L HN -0.145 nan 8.230 nan 0.000 0.456 2458 K N 2.101 122.532 120.400 0.052 0.000 2.483 2458 K HA 0.544 4.864 4.320 -0.000 0.000 0.256 2458 K C -1.369 175.232 176.600 0.003 0.000 0.961 2458 K CA -0.336 55.956 56.287 0.009 0.000 0.873 2458 K CB 1.521 34.121 32.500 0.166 0.000 1.107 2458 K HN 0.363 nan 8.250 nan 0.000 0.432 2459 L N 3.751 124.858 121.223 -0.193 0.000 2.307 2459 L HA 0.515 4.855 4.340 -0.000 0.000 0.282 2459 L C -0.778 175.870 176.870 -0.369 0.000 1.051 2459 L CA -0.945 53.814 54.840 -0.135 0.000 0.804 2459 L CB 0.374 42.369 42.059 -0.106 0.000 1.197 2459 L HN 0.470 nan 8.230 nan 0.000 0.431 2460 Y N 1.426 121.689 120.300 -0.060 0.000 2.553 2460 Y HA 0.654 5.204 4.550 -0.000 0.000 0.347 2460 Y C -0.351 175.490 175.900 -0.099 0.000 1.019 2460 Y CA -0.915 57.137 58.100 -0.079 0.000 1.032 2460 Y CB 2.337 40.737 38.460 -0.099 0.000 1.284 2460 Y HN 0.221 nan 8.280 nan 0.000 0.466 2461 V N 3.656 123.602 119.914 0.054 0.000 2.709 2461 V HA 0.539 4.658 4.120 -0.000 0.000 0.308 2461 V C -1.561 174.508 176.094 -0.042 0.000 1.062 2461 V CA -0.999 61.293 62.300 -0.014 0.000 0.901 2461 V CB 1.919 33.723 31.823 -0.032 0.000 1.003 2461 V HN 0.672 nan 8.190 nan 0.000 0.425 2462 L N 6.808 127.984 121.223 -0.078 0.000 2.385 2462 L HA 0.514 4.854 4.340 -0.000 0.000 0.281 2462 L C 1.411 178.237 176.870 -0.074 0.000 1.106 2462 L CA 1.432 56.199 54.840 -0.122 0.000 0.856 2462 L CB 0.902 42.867 42.059 -0.157 0.000 1.186 2462 L HN 0.838 nan 8.230 nan 0.000 0.453 2463 G N 5.513 114.280 108.800 -0.055 0.000 2.553 2463 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 2463 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 2463 G C -0.754 174.149 174.900 0.004 0.000 1.195 2463 G CA 1.014 46.108 45.100 -0.011 0.000 0.779 2463 G HN 0.689 nan 8.290 nan 0.000 0.577 2464 P HA -0.111 nan 4.420 nan 0.000 0.218 2464 P C 1.336 178.675 177.300 0.066 0.000 1.152 2464 P CA 1.601 64.740 63.100 0.066 0.000 0.857 2464 P CB 0.015 31.794 31.700 0.131 0.000 0.787 2465 D N -1.512 118.904 120.400 0.027 0.000 2.194 2465 D HA -0.023 4.617 4.640 -0.000 0.000 0.204 2465 D C 2.056 178.353 176.300 -0.006 0.000 0.964 2465 D CA 0.732 54.741 54.000 0.015 0.000 0.846 2465 D CB -0.306 40.488 40.800 -0.010 0.000 0.962 2465 D HN 0.175 nan 8.370 nan 0.000 0.490 2466 L N 1.038 122.263 121.223 0.004 0.000 1.994 2466 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 2466 L C 2.477 179.431 176.870 0.140 0.000 1.071 2466 L CA 1.349 56.225 54.840 0.060 0.000 0.745 2466 L CB -0.212 41.886 42.059 0.064 0.000 0.892 2466 L HN -0.059 nan 8.230 nan 0.000 0.431 2467 K N -0.022 120.433 120.400 0.092 0.000 2.032 2467 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 2467 K C 2.127 178.766 176.600 0.064 0.000 1.048 2467 K CA 1.502 57.832 56.287 0.073 0.000 0.927 2467 K CB -0.423 32.111 32.500 0.056 0.000 0.712 2467 K HN 0.299 nan 8.250 nan 0.000 0.441 2468 A N 1.560 124.422 122.820 0.070 0.000 2.024 2468 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 2468 A C 1.834 179.468 177.584 0.083 0.000 1.164 2468 A CA 1.346 53.423 52.037 0.068 0.000 0.643 2468 A CB -0.308 18.735 19.000 0.073 0.000 0.806 2468 A HN 0.242 nan 8.150 nan 0.000 0.451 2469 R N -1.774 118.799 120.500 0.123 0.000 2.334 2469 R HA 0.291 4.631 4.340 -0.000 0.000 0.216 2469 R C 0.897 177.318 176.300 0.200 0.000 0.905 2469 R CA 0.509 56.741 56.100 0.220 0.000 1.064 2469 R CB 0.228 30.662 30.300 0.224 0.000 1.046 2469 R HN 0.639 nan 8.270 nan 0.000 0.508 2470 G N 0.734 109.539 108.800 0.007 0.000 2.140 2470 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.211 2470 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.211 2470 G C -0.403 174.055 174.900 -0.737 0.000 1.013 2470 G CA -0.583 44.318 45.100 -0.331 0.000 0.705 2470 G HN 0.183 nan 8.290 nan 0.000 0.508 2471 F N 1.410 121.382 119.950 0.037 0.000 2.539 2471 F HA 0.647 5.174 4.527 -0.000 0.000 0.318 2471 F C 0.731 176.542 175.800 0.019 0.000 1.135 2471 F CA -0.424 57.596 58.000 0.033 0.000 0.915 2471 F CB 1.978 41.003 39.000 0.041 0.000 1.176 2471 F HN 0.291 nan 8.300 nan 0.000 0.440 2472 S N 0.269 116.053 115.700 0.140 0.000 2.645 2472 S HA 0.204 4.674 4.470 -0.000 0.000 0.266 2472 S C 0.548 175.211 174.600 0.106 0.000 1.258 2472 S CA -0.656 57.599 58.200 0.092 0.000 0.990 2472 S CB 0.954 64.185 63.200 0.052 0.000 0.967 2472 S HN 0.563 nan 8.310 nan 0.000 0.556 2473 D N 0.859 121.299 120.400 0.067 0.000 2.265 2473 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 2473 D C 1.739 178.068 176.300 0.049 0.000 0.977 2473 D CA 0.986 55.016 54.000 0.051 0.000 0.871 2473 D CB -0.182 40.638 40.800 0.033 0.000 0.925 2473 D HN 0.610 nan 8.370 nan 0.000 0.485 2474 E N 0.678 120.911 120.200 0.056 0.000 2.110 2474 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 2474 E C 1.849 178.487 176.600 0.064 0.000 0.988 2474 E CA 0.603 57.033 56.400 0.050 0.000 0.804 2474 E CB -0.306 29.422 29.700 0.046 0.000 0.745 2474 E HN 0.310 nan 8.360 nan 0.000 0.458 2475 R N 1.018 121.582 120.500 0.106 0.000 2.328 2475 R HA 0.075 4.415 4.340 -0.000 0.000 0.207 2475 R C 0.535 176.877 176.300 0.069 0.000 1.056 2475 R CA 0.057 56.237 56.100 0.134 0.000 1.016 2475 R CB -0.691 29.789 30.300 0.301 0.000 0.872 2475 R HN 0.042 nan 8.270 nan 0.000 0.471 2476 V N 2.305 122.245 119.914 0.044 0.000 2.649 2476 V HA 0.117 4.237 4.120 -0.000 0.000 0.292 2476 V C 1.144 177.235 176.094 -0.006 0.000 1.055 2476 V CA -0.642 61.662 62.300 0.006 0.000 1.023 2476 V CB 1.264 33.086 31.823 -0.001 0.000 0.992 2476 V HN 0.050 nan 8.190 nan 0.000 0.480 2477 I N 6.535 127.093 120.570 -0.020 0.000 2.741 2477 I HA 0.062 4.232 4.170 -0.000 0.000 0.288 2477 I C -1.986 174.112 176.117 -0.032 0.000 1.192 2477 I CA -1.036 60.249 61.300 -0.024 0.000 1.426 2477 I CB 0.376 38.356 38.000 -0.034 0.000 1.367 2477 I HN 0.471 nan 8.210 nan 0.000 0.563 2478 P HA 0.057 nan 4.420 nan 0.000 0.262 2478 P C 0.729 178.001 177.300 -0.047 0.000 1.199 2478 P CA 0.611 63.693 63.100 -0.031 0.000 0.763 2478 P CB 0.607 32.293 31.700 -0.022 0.000 0.790 2479 G N 3.037 111.799 108.800 -0.062 0.000 2.336 2479 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.194 2479 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.194 2479 G C 0.023 174.845 174.900 -0.129 0.000 0.999 2479 G CA -0.546 44.503 45.100 -0.085 0.000 0.669 2479 G HN 0.465 nan 8.290 nan 0.000 0.482 2480 I N 2.967 123.466 120.570 -0.118 0.000 2.325 2480 I HA 0.382 4.552 4.170 -0.000 0.000 0.291 2480 I C 0.396 176.419 176.117 -0.156 0.000 1.019 2480 I CA -0.431 60.777 61.300 -0.155 0.000 1.302 2480 I CB 1.540 39.479 38.000 -0.103 0.000 1.401 2480 I HN 0.063 nan 8.210 nan 0.000 0.485 2481 S N 5.153 120.696 115.700 -0.262 0.000 2.565 2481 S HA 0.321 4.790 4.470 -0.000 0.000 0.276 2481 S C -0.029 174.545 174.600 -0.043 0.000 1.326 2481 S CA -0.652 57.445 58.200 -0.171 0.000 1.045 2481 S CB 1.520 64.559 63.200 -0.269 0.000 0.918 2481 S HN 0.322 nan 8.310 nan 0.000 0.505 2482 V N 3.845 123.762 119.914 0.005 0.000 2.427 2482 V HA 0.604 4.724 4.120 -0.000 0.000 0.286 2482 V C 0.137 176.263 176.094 0.053 0.000 1.034 2482 V CA -0.481 61.834 62.300 0.025 0.000 0.893 2482 V CB 1.156 32.987 31.823 0.014 0.000 0.982 2482 V HN 0.747 nan 8.190 nan 0.000 0.452 2483 V N 1.504 121.442 119.914 0.040 0.000 3.102 2483 V HA 0.879 4.999 4.120 -0.000 0.000 0.312 2483 V C -0.826 175.254 176.094 -0.024 0.000 1.135 2483 V CA -0.855 61.462 62.300 0.029 0.000 1.022 2483 V CB 2.229 34.077 31.823 0.040 0.000 1.056 2483 V HN 0.817 nan 8.190 nan 0.000 0.436 2484 D N 0.497 120.895 120.400 -0.003 0.000 2.588 2484 D HA 0.356 4.996 4.640 -0.000 0.000 0.268 2484 D C 0.734 177.026 176.300 -0.013 0.000 1.176 2484 D CA -0.438 53.551 54.000 -0.018 0.000 1.080 2484 D CB 0.333 41.175 40.800 0.070 0.000 1.186 2484 D HN 0.489 nan 8.370 nan 0.000 0.619 2485 Y N -0.400 119.970 120.300 0.118 0.000 2.224 2485 Y HA -0.054 4.496 4.550 -0.000 0.000 0.289 2485 Y C 2.670 178.614 175.900 0.074 0.000 1.146 2485 Y CA 1.651 59.830 58.100 0.131 0.000 1.182 2485 Y CB -0.589 37.914 38.460 0.073 0.000 0.983 2485 Y HN 0.492 nan 8.280 nan 0.000 0.524 2486 A N 0.343 123.280 122.820 0.194 0.000 1.859 2486 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 2486 A C 2.592 180.224 177.584 0.080 0.000 1.198 2486 A CA 2.065 54.164 52.037 0.103 0.000 0.629 2486 A CB -1.604 17.443 19.000 0.078 0.000 0.830 2486 A HN 0.475 nan 8.150 nan 0.000 0.446 2487 G N -1.739 107.106 108.800 0.076 0.000 2.450 2487 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 2487 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 2487 G C 1.541 176.477 174.900 0.061 0.000 1.130 2487 G CA 0.962 46.090 45.100 0.046 0.000 0.760 2487 G HN 0.576 nan 8.290 nan 0.000 0.557 2488 F N 0.729 120.610 119.950 -0.115 0.000 2.134 2488 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 2488 F C 2.605 178.327 175.800 -0.131 0.000 1.097 2488 F CA 0.722 58.619 58.000 -0.171 0.000 1.264 2488 F CB 0.154 39.038 39.000 -0.194 0.000 1.001 2488 F HN 0.030 nan 8.300 nan 0.000 0.479 2489 V N 0.682 120.632 119.914 0.060 0.000 2.343 2489 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 2489 V C 1.913 177.996 176.094 -0.019 0.000 1.051 2489 V CA 2.159 64.421 62.300 -0.062 0.000 1.036 2489 V CB -0.666 31.122 31.823 -0.059 0.000 0.654 2489 V HN 0.334 nan 8.190 nan 0.000 0.451 2490 D N 0.095 120.495 120.400 0.000 0.000 2.104 2490 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 2490 D C 2.205 178.479 176.300 -0.043 0.000 0.994 2490 D CA 1.332 55.321 54.000 -0.019 0.000 0.830 2490 D CB -0.269 40.523 40.800 -0.014 0.000 0.959 2490 D HN 0.327 nan 8.370 nan 0.000 0.452 2491 L N 0.830 122.009 121.223 -0.074 0.000 2.013 2491 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 2491 L C 2.732 179.560 176.870 -0.070 0.000 1.073 2491 L CA 1.876 56.628 54.840 -0.146 0.000 0.753 2491 L CB -1.127 40.762 42.059 -0.283 0.000 0.890 2491 L HN 0.188 nan 8.230 nan 0.000 0.432 2492 T N -4.280 110.269 114.554 -0.008 0.000 2.929 2492 T HA -0.173 4.177 4.350 -0.000 0.000 0.271 2492 T C 1.678 176.358 174.700 -0.033 0.000 1.085 2492 T CA 1.600 63.692 62.100 -0.013 0.000 1.125 2492 T CB -0.669 68.185 68.868 -0.022 0.000 0.874 2492 T HN 0.541 nan 8.240 nan 0.000 0.494 2493 T N -0.973 113.559 114.554 -0.035 0.000 3.044 2493 T HA 0.209 4.559 4.350 -0.000 0.000 0.255 2493 T C 1.755 176.438 174.700 -0.027 0.000 1.073 2493 T CA 0.289 62.370 62.100 -0.032 0.000 1.125 2493 T CB -0.134 68.716 68.868 -0.029 0.000 0.908 2493 T HN 0.491 nan 8.240 nan 0.000 0.480 2494 E N 0.535 120.716 120.200 -0.032 0.000 2.047 2494 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 2494 E C 0.809 177.396 176.600 -0.021 0.000 0.987 2494 E CA 0.649 57.034 56.400 -0.025 0.000 0.799 2494 E CB -0.163 29.519 29.700 -0.030 0.000 0.752 2494 E HN 0.486 nan 8.360 nan 0.000 0.449 2495 C N 1.520 120.801 119.300 -0.032 0.000 2.563 2495 C HA 0.057 4.517 4.460 -0.000 0.000 0.358 2495 C C 1.507 176.481 174.990 -0.027 0.000 1.336 2495 C CA -0.713 58.289 59.018 -0.027 0.000 2.454 2495 C CB 0.363 28.079 27.740 -0.040 0.000 2.448 2495 C HN 0.423 nan 8.230 nan 0.000 0.670 2496 D N -0.416 119.968 120.400 -0.026 0.000 2.277 2496 D HA 0.085 4.725 4.640 -0.000 0.000 0.209 2496 D C 0.348 176.628 176.300 -0.033 0.000 0.970 2496 D CA 1.151 55.136 54.000 -0.025 0.000 0.874 2496 D CB 0.154 40.943 40.800 -0.017 0.000 0.982 2496 D HN 0.549 nan 8.370 nan 0.000 0.504 2497 T N 0.126 114.652 114.554 -0.046 0.000 2.900 2497 T HA 0.444 4.794 4.350 -0.000 0.000 0.303 2497 T C -0.657 173.999 174.700 -0.074 0.000 1.142 2497 T CA -0.596 61.470 62.100 -0.056 0.000 1.007 2497 T CB 3.072 71.906 68.868 -0.058 0.000 1.156 2497 T HN -0.350 nan 8.240 nan 0.000 0.490 2498 V N 2.512 122.390 119.914 -0.061 0.000 2.435 2498 V HA 0.570 4.690 4.120 -0.000 0.000 0.290 2498 V C -0.216 175.841 176.094 -0.062 0.000 1.030 2498 V CA -0.635 61.635 62.300 -0.049 0.000 0.881 2498 V CB 1.595 33.415 31.823 -0.005 0.000 0.983 2498 V HN 0.837 nan 8.190 nan 0.000 0.445 2499 Q N 3.173 122.932 119.800 -0.067 0.000 2.347 2499 Q HA 0.675 5.015 4.340 -0.000 0.000 0.265 2499 Q C -0.513 175.489 176.000 0.004 0.000 1.024 2499 Q CA -0.564 55.191 55.803 -0.081 0.000 0.731 2499 Q CB 1.606 30.272 28.738 -0.120 0.000 1.245 2499 Q HN 0.934 nan 8.270 nan 0.000 0.472 2500 A N 3.707 126.514 122.820 -0.022 0.000 2.409 2500 A HA 0.309 4.629 4.320 -0.000 0.000 0.267 2500 A C -1.352 176.219 177.584 -0.021 0.000 1.127 2500 A CA -0.203 51.884 52.037 0.083 0.000 0.795 2500 A CB 0.119 19.180 19.000 0.102 0.000 1.061 2500 A HN 0.781 nan 8.150 nan 0.000 0.502 2501 W N 4.011 125.387 121.300 0.128 0.000 2.298 2501 W HA 0.504 5.164 4.660 -0.000 0.000 0.327 2501 W C -0.147 176.416 176.519 0.074 0.000 0.988 2501 W CA -0.254 57.147 57.345 0.093 0.000 1.448 2501 W CB 0.662 30.178 29.460 0.093 0.000 1.243 2501 W HN 0.496 nan 8.180 nan 0.000 0.388 2502 L N 0.000 121.337 121.223 0.189 0.000 2.949 2502 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2502 L CA 0.000 54.918 54.840 0.131 0.000 0.813 2502 L CB 0.000 42.103 42.059 0.074 0.000 0.961 2502 L HN 0.000 nan 8.230 nan 0.000 0.502