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 1nlx_1_K DATA FIRST_RESID 2404 DATA SEQUENCE ATTEEQKLIE DVNASFRAAM ATTANVPPAD KYKTFEAAFT VSSKRNLADA DATA SEQUENCE VSKAPQLVPK LDEVYNAAYN AADHAAPEDK YEAFVLHFSE ALRIIAGTPE DATA SEQUENCE VHAV 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 2404 A HA 0.000 nan 4.320 nan 0.000 0.244 2404 A C 0.000 177.585 177.584 0.002 0.000 1.274 2404 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2404 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2405 T N 1.611 116.166 114.554 0.001 0.000 3.072 2405 T HA 0.043 4.393 4.350 0.000 0.000 0.266 2405 T C 1.604 176.305 174.700 0.002 0.000 1.127 2405 T CA 1.956 64.056 62.100 -0.001 0.000 1.107 2405 T CB -0.431 68.436 68.868 -0.002 0.000 0.910 2405 T HN 0.623 nan 8.240 nan 0.000 0.513 2406 T N 1.541 116.097 114.554 0.004 0.000 2.812 2406 T HA -0.067 4.283 4.350 0.000 0.000 0.264 2406 T C 1.924 176.629 174.700 0.009 0.000 1.042 2406 T CA 0.922 63.026 62.100 0.007 0.000 1.140 2406 T CB -0.181 68.692 68.868 0.008 0.000 0.870 2406 T HN 0.236 nan 8.240 nan 0.000 0.445 2407 E N 1.451 121.657 120.200 0.009 0.000 2.085 2407 E HA -0.148 4.202 4.350 0.000 0.000 0.194 2407 E C 2.131 178.737 176.600 0.011 0.000 0.994 2407 E CA 1.367 57.774 56.400 0.011 0.000 0.801 2407 E CB -0.246 29.459 29.700 0.009 0.000 0.743 2407 E HN 0.617 nan 8.360 nan 0.000 0.453 2408 E N -0.281 119.923 120.200 0.006 0.000 2.051 2408 E HA -0.244 4.106 4.350 0.000 0.000 0.192 2408 E C 2.131 178.734 176.600 0.005 0.000 0.991 2408 E CA 1.307 57.708 56.400 0.001 0.000 0.799 2408 E CB -0.018 29.678 29.700 -0.006 0.000 0.748 2408 E HN 0.344 nan 8.360 nan 0.000 0.449 2409 Q N 0.380 120.184 119.800 0.006 0.000 2.030 2409 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 2409 Q C 2.267 178.280 176.000 0.021 0.000 0.986 2409 Q CA 1.753 57.562 55.803 0.011 0.000 0.843 2409 Q CB -0.211 28.533 28.738 0.010 0.000 0.904 2409 Q HN 0.118 nan 8.270 nan 0.000 0.420 2410 K N 0.869 121.283 120.400 0.023 0.000 2.074 2410 K HA -0.182 4.139 4.320 0.000 0.000 0.209 2410 K C 2.037 178.662 176.600 0.043 0.000 1.048 2410 K CA 1.142 57.448 56.287 0.032 0.000 0.926 2410 K CB -0.133 32.384 32.500 0.028 0.000 0.713 2410 K HN 0.155 nan 8.250 nan 0.000 0.444 2411 L N 0.953 122.198 121.223 0.037 0.000 2.083 2411 L HA -0.201 4.139 4.340 0.000 0.000 0.209 2411 L C 2.352 179.259 176.870 0.061 0.000 1.083 2411 L CA 0.634 55.503 54.840 0.048 0.000 0.752 2411 L CB -0.373 41.706 42.059 0.033 0.000 0.899 2411 L HN 0.267 nan 8.230 nan 0.000 0.433 2412 I N -0.332 120.263 120.570 0.043 0.000 2.286 2412 I HA -0.217 3.953 4.170 0.000 0.000 0.248 2412 I C 2.556 178.726 176.117 0.087 0.000 1.115 2412 I CA 1.246 62.574 61.300 0.047 0.000 1.392 2412 I CB -1.085 36.923 38.000 0.014 0.000 1.065 2412 I HN 0.318 nan 8.210 nan 0.000 0.418 2413 E N 1.152 121.399 120.200 0.078 0.000 2.051 2413 E HA -0.206 4.144 4.350 0.000 0.000 0.192 2413 E C 1.789 178.465 176.600 0.126 0.000 0.991 2413 E CA 1.242 57.698 56.400 0.093 0.000 0.799 2413 E CB -0.432 29.310 29.700 0.070 0.000 0.748 2413 E HN 0.486 nan 8.360 nan 0.000 0.449 2414 D N 0.626 121.096 120.400 0.117 0.000 2.104 2414 D HA -0.117 4.523 4.640 0.000 0.000 0.194 2414 D C 2.216 178.639 176.300 0.205 0.000 0.994 2414 D CA 0.837 54.919 54.000 0.136 0.000 0.830 2414 D CB -0.408 40.458 40.800 0.109 0.000 0.959 2414 D HN -0.003 nan 8.370 nan 0.000 0.452 2415 V N 1.350 121.402 119.914 0.231 0.000 2.252 2415 V HA -0.305 3.815 4.120 0.000 0.000 0.249 2415 V C 2.259 178.640 176.094 0.478 0.000 1.056 2415 V CA 2.041 64.560 62.300 0.365 0.000 1.022 2415 V CB -0.677 31.346 31.823 0.332 0.000 0.641 2415 V HN 0.164 nan 8.190 nan 0.000 0.445 2416 N N 0.174 119.105 118.700 0.385 0.000 2.104 2416 N HA -0.169 4.571 4.740 0.000 0.000 0.190 2416 N C 1.719 177.469 175.510 0.401 0.000 1.024 2416 N CA 1.691 55.013 53.050 0.452 0.000 0.853 2416 N CB -0.351 38.317 38.487 0.301 0.000 1.008 2416 N HN 0.447 nan 8.380 nan 0.000 0.424 2417 A N -0.385 122.600 122.820 0.275 0.000 1.883 2417 A HA -0.135 4.185 4.320 0.000 0.000 0.217 2417 A C 2.365 180.084 177.584 0.225 0.000 1.186 2417 A CA 2.093 54.250 52.037 0.201 0.000 0.624 2417 A CB -1.036 18.053 19.000 0.149 0.000 0.822 2417 A HN 0.381 nan 8.150 nan 0.000 0.444 2418 S N -0.987 114.889 115.700 0.294 0.000 2.368 2418 S HA -0.136 4.334 4.470 0.000 0.000 0.225 2418 S C 1.670 176.526 174.600 0.426 0.000 1.030 2418 S CA 1.476 59.871 58.200 0.325 0.000 0.999 2418 S CB -0.533 62.879 63.200 0.353 0.000 0.844 2418 S HN 0.634 nan 8.310 nan 0.000 0.459 2419 F N 2.892 123.031 119.950 0.315 0.000 2.051 2419 F HA -0.074 4.453 4.527 0.000 0.000 0.296 2419 F C 2.357 178.196 175.800 0.065 0.000 1.122 2419 F CA 1.487 59.505 58.000 0.029 0.000 1.201 2419 F CB -0.624 38.387 39.000 0.018 0.000 0.978 2419 F HN -0.045 nan 8.300 nan 0.000 0.472 2420 R N 0.735 121.175 120.500 -0.099 0.000 2.105 2420 R HA -0.073 4.267 4.340 0.000 0.000 0.239 2420 R C 2.333 178.570 176.300 -0.105 0.000 1.135 2420 R CA 1.516 57.476 56.100 -0.233 0.000 0.967 2420 R CB -1.194 29.080 30.300 -0.043 0.000 0.861 2420 R HN 0.435 nan 8.270 nan 0.000 0.442 2421 A N -0.189 122.637 122.820 0.010 0.000 1.873 2421 A HA -0.027 4.293 4.320 0.000 0.000 0.215 2421 A C 2.314 179.914 177.584 0.027 0.000 1.186 2421 A CA 1.662 53.715 52.037 0.026 0.000 0.616 2421 A CB -0.991 18.045 19.000 0.059 0.000 0.823 2421 A HN 0.404 nan 8.150 nan 0.000 0.442 2422 A N -0.563 122.295 122.820 0.063 0.000 1.902 2422 A HA -0.158 4.162 4.320 0.000 0.000 0.217 2422 A C 2.263 179.960 177.584 0.188 0.000 1.181 2422 A CA 1.854 53.933 52.037 0.070 0.000 0.623 2422 A CB -0.580 18.398 19.000 -0.037 0.000 0.818 2422 A HN 0.528 nan 8.150 nan 0.000 0.443 2423 M N -0.625 119.048 119.600 0.122 0.000 2.108 2423 M HA -0.229 4.251 4.480 0.000 0.000 0.261 2423 M C 2.528 178.848 176.300 0.033 0.000 1.066 2423 M CA 1.535 56.865 55.300 0.050 0.000 1.107 2423 M CB -0.469 31.967 32.600 -0.273 0.000 1.356 2423 M HN 0.521 nan 8.290 nan 0.000 0.406 2424 A N -0.325 122.489 122.820 -0.010 0.000 1.940 2424 A HA -0.168 4.152 4.320 0.000 0.000 0.219 2424 A C 2.071 179.649 177.584 -0.010 0.000 1.176 2424 A CA 2.232 54.261 52.037 -0.013 0.000 0.631 2424 A CB -1.198 17.793 19.000 -0.015 0.000 0.814 2424 A HN 0.478 nan 8.150 nan 0.000 0.446 2425 T N -0.903 113.651 114.554 -0.001 0.000 2.897 2425 T HA -0.111 4.239 4.350 0.000 0.000 0.271 2425 T C 1.813 176.488 174.700 -0.042 0.000 1.084 2425 T CA 1.851 63.940 62.100 -0.019 0.000 1.123 2425 T CB -0.328 68.527 68.868 -0.022 0.000 0.865 2425 T HN 0.533 nan 8.240 nan 0.000 0.496 2426 T N 0.741 115.265 114.554 -0.050 0.000 3.067 2426 T HA 0.283 4.634 4.350 0.000 0.000 0.257 2426 T C 2.203 176.839 174.700 -0.106 0.000 1.105 2426 T CA 0.665 62.686 62.100 -0.132 0.000 1.104 2426 T CB -0.317 68.382 68.868 -0.281 0.000 0.925 2426 T HN 0.379 nan 8.240 nan 0.000 0.498 2427 A N 2.054 124.840 122.820 -0.056 0.000 1.940 2427 A HA -0.204 4.116 4.320 0.000 0.000 0.221 2427 A C 1.885 179.445 177.584 -0.041 0.000 1.190 2427 A CA 2.185 54.198 52.037 -0.039 0.000 0.647 2427 A CB -0.689 18.296 19.000 -0.024 0.000 0.821 2427 A HN 0.712 nan 8.150 nan 0.000 0.457 2428 N N -0.978 117.696 118.700 -0.043 0.000 2.280 2428 N HA 0.211 4.951 4.740 0.000 0.000 0.192 2428 N C -0.064 175.420 175.510 -0.044 0.000 1.109 2428 N CA 0.276 53.304 53.050 -0.037 0.000 0.855 2428 N CB 0.713 39.183 38.487 -0.029 0.000 0.974 2428 N HN 0.455 nan 8.380 nan 0.000 0.482 2429 V N -0.214 119.662 119.914 -0.063 0.000 2.567 2429 V HA 0.545 4.665 4.120 0.000 0.000 0.289 2429 V C -2.368 173.687 176.094 -0.064 0.000 1.049 2429 V CA -2.110 60.151 62.300 -0.065 0.000 0.969 2429 V CB 1.390 33.162 31.823 -0.085 0.000 0.995 2429 V HN -0.095 nan 8.190 nan 0.000 0.471 2430 P HA 0.384 nan 4.420 nan 0.000 0.278 2430 P C -2.342 174.937 177.300 -0.035 0.000 1.258 2430 P CA -1.591 61.489 63.100 -0.032 0.000 0.811 2430 P CB 0.886 32.575 31.700 -0.019 0.000 1.063 2431 P HA -0.364 nan 4.420 nan 0.000 0.221 2431 P C 1.577 178.879 177.300 0.003 0.000 1.107 2431 P CA 3.167 66.265 63.100 -0.004 0.000 0.986 2431 P CB -0.761 30.946 31.700 0.013 0.000 0.774 2432 A N -1.069 121.756 122.820 0.009 0.000 1.971 2432 A HA -0.283 4.037 4.320 0.000 0.000 0.222 2432 A C 1.863 179.460 177.584 0.022 0.000 1.182 2432 A CA 2.593 54.642 52.037 0.020 0.000 0.649 2432 A CB -1.318 17.690 19.000 0.013 0.000 0.818 2432 A HN 0.237 nan 8.150 nan 0.000 0.458 2433 D N -1.512 118.884 120.400 -0.006 0.000 2.366 2433 D HA 0.050 4.690 4.640 0.000 0.000 0.205 2433 D C 1.717 177.986 176.300 -0.052 0.000 1.022 2433 D CA 0.339 54.328 54.000 -0.018 0.000 0.868 2433 D CB -0.105 40.675 40.800 -0.033 0.000 0.953 2433 D HN 0.465 nan 8.370 nan 0.000 0.514 2434 K N 0.334 120.674 120.400 -0.100 0.000 2.020 2434 K HA -0.217 4.103 4.320 0.000 0.000 0.212 2434 K C 2.045 178.507 176.600 -0.230 0.000 1.050 2434 K CA 1.203 57.324 56.287 -0.276 0.000 0.929 2434 K CB -0.236 32.010 32.500 -0.424 0.000 0.714 2434 K HN 0.139 nan 8.250 nan 0.000 0.443 2435 Y N 2.029 122.262 120.300 -0.111 0.000 2.089 2435 Y HA -0.245 4.305 4.550 0.000 0.000 0.282 2435 Y C 2.420 178.378 175.900 0.096 0.000 1.139 2435 Y CA 1.651 59.801 58.100 0.084 0.000 1.123 2435 Y CB -0.277 38.271 38.460 0.145 0.000 0.980 2435 Y HN -0.065 nan 8.280 nan 0.000 0.493 2436 K N -0.628 119.775 120.400 0.005 0.000 2.034 2436 K HA -0.223 4.097 4.320 0.000 0.000 0.214 2436 K C 1.868 178.377 176.600 -0.152 0.000 1.051 2436 K CA 2.388 58.619 56.287 -0.094 0.000 0.931 2436 K CB -0.506 31.993 32.500 -0.002 0.000 0.715 2436 K HN 0.401 nan 8.250 nan 0.000 0.446 2437 T N 1.133 115.621 114.554 -0.109 0.000 2.652 2437 T HA -0.181 4.169 4.350 0.000 0.000 0.267 2437 T C 1.504 176.121 174.700 -0.139 0.000 1.039 2437 T CA 1.684 63.717 62.100 -0.112 0.000 1.153 2437 T CB -0.551 68.258 68.868 -0.099 0.000 0.863 2437 T HN 0.394 nan 8.240 nan 0.000 0.428 2438 F N 2.166 121.965 119.950 -0.251 0.000 2.095 2438 F HA -0.122 4.405 4.527 0.000 0.000 0.298 2438 F C 2.494 178.147 175.800 -0.245 0.000 1.104 2438 F CA 1.630 59.496 58.000 -0.223 0.000 1.232 2438 F CB -0.383 38.523 39.000 -0.157 0.000 0.987 2438 F HN 0.077 nan 8.300 nan 0.000 0.475 2439 E N 0.564 120.409 120.200 -0.592 0.000 2.070 2439 E HA -0.276 4.074 4.350 0.000 0.000 0.197 2439 E C 2.328 178.687 176.600 -0.402 0.000 1.004 2439 E CA 1.374 57.408 56.400 -0.611 0.000 0.805 2439 E CB -0.502 28.857 29.700 -0.568 0.000 0.744 2439 E HN 0.522 nan 8.360 nan 0.000 0.451 2440 A N 1.200 123.841 122.820 -0.297 0.000 1.877 2440 A HA -0.135 4.185 4.320 0.000 0.000 0.216 2440 A C 2.416 179.874 177.584 -0.209 0.000 1.186 2440 A CA 2.275 54.190 52.037 -0.203 0.000 0.620 2440 A CB -0.756 18.155 19.000 -0.148 0.000 0.822 2440 A HN 0.360 nan 8.150 nan 0.000 0.443 2441 A N -1.539 121.141 122.820 -0.235 0.000 1.902 2441 A HA -0.046 4.274 4.320 0.000 0.000 0.217 2441 A C 2.048 179.523 177.584 -0.181 0.000 1.181 2441 A CA 1.707 53.634 52.037 -0.183 0.000 0.623 2441 A CB -0.674 18.233 19.000 -0.156 0.000 0.818 2441 A HN 0.627 nan 8.150 nan 0.000 0.443 2442 F N 1.312 120.927 119.950 -0.557 0.000 2.206 2442 F HA -0.068 4.459 4.527 0.000 0.000 0.298 2442 F C 2.435 178.047 175.800 -0.312 0.000 1.090 2442 F CA 1.916 59.603 58.000 -0.521 0.000 1.323 2442 F CB -0.787 37.617 39.000 -0.994 0.000 1.028 2442 F HN 0.197 nan 8.300 nan 0.000 0.492 2443 T N 0.117 114.476 114.554 -0.325 0.000 2.759 2443 T HA -0.155 4.195 4.350 0.000 0.000 0.269 2443 T C 2.211 176.745 174.700 -0.276 0.000 1.042 2443 T CA 1.521 63.436 62.100 -0.307 0.000 1.140 2443 T CB -0.582 68.179 68.868 -0.178 0.000 0.864 2443 T HN 0.090 nan 8.240 nan 0.000 0.455 2444 V N 2.296 122.084 119.914 -0.210 0.000 2.216 2444 V HA -0.196 3.924 4.120 0.000 0.000 0.243 2444 V C 2.777 178.780 176.094 -0.152 0.000 1.044 2444 V CA 2.172 64.383 62.300 -0.148 0.000 0.995 2444 V CB -1.178 30.582 31.823 -0.106 0.000 0.633 2444 V HN 0.628 nan 8.190 nan 0.000 0.446 2445 S N -0.115 115.497 115.700 -0.147 0.000 2.419 2445 S HA -0.223 4.248 4.470 0.000 0.000 0.235 2445 S C 1.999 176.509 174.600 -0.150 0.000 1.019 2445 S CA 1.712 59.852 58.200 -0.100 0.000 0.982 2445 S CB -0.666 62.523 63.200 -0.019 0.000 0.789 2445 S HN 0.488 nan 8.310 nan 0.000 0.490 2446 S N 2.322 117.800 115.700 -0.369 0.000 2.356 2446 S HA -0.081 4.389 4.470 0.000 0.000 0.223 2446 S C 1.911 176.442 174.600 -0.113 0.000 1.032 2446 S CA 1.378 59.352 58.200 -0.375 0.000 1.005 2446 S CB -0.316 62.369 63.200 -0.858 0.000 0.867 2446 S HN 0.613 nan 8.310 nan 0.000 0.449 2447 K N 0.863 121.186 120.400 -0.128 0.000 2.063 2447 K HA -0.137 4.183 4.320 0.000 0.000 0.208 2447 K C 2.418 179.014 176.600 -0.006 0.000 1.048 2447 K CA 1.153 57.412 56.287 -0.046 0.000 0.928 2447 K CB -0.195 32.268 32.500 -0.061 0.000 0.713 2447 K HN 0.217 nan 8.250 nan 0.000 0.442 2448 R N 1.458 121.949 120.500 -0.015 0.000 2.080 2448 R HA -0.154 4.186 4.340 0.000 0.000 0.236 2448 R C 1.800 178.120 176.300 0.034 0.000 1.137 2448 R CA 2.050 58.155 56.100 0.008 0.000 0.943 2448 R CB -0.267 30.036 30.300 0.005 0.000 0.846 2448 R HN 0.305 nan 8.270 nan 0.000 0.431 2449 N N 0.178 118.910 118.700 0.053 0.000 2.061 2449 N HA -0.221 4.519 4.740 0.000 0.000 0.193 2449 N C 1.782 177.347 175.510 0.091 0.000 1.030 2449 N CA 1.222 54.326 53.050 0.090 0.000 0.856 2449 N CB -0.165 38.410 38.487 0.148 0.000 1.023 2449 N HN 0.093 nan 8.380 nan 0.000 0.424 2450 L N 1.237 122.528 121.223 0.113 0.000 2.046 2450 L HA -0.101 4.239 4.340 0.000 0.000 0.208 2450 L C 2.218 179.125 176.870 0.062 0.000 1.077 2450 L CA 1.377 56.282 54.840 0.108 0.000 0.747 2450 L CB -0.725 41.426 42.059 0.153 0.000 0.896 2450 L HN 0.123 nan 8.230 nan 0.000 0.432 2451 A N -0.984 121.864 122.820 0.047 0.000 1.902 2451 A HA -0.235 4.085 4.320 0.000 0.000 0.217 2451 A C 1.975 179.576 177.584 0.029 0.000 1.181 2451 A CA 1.908 53.963 52.037 0.031 0.000 0.623 2451 A CB -0.856 18.157 19.000 0.021 0.000 0.818 2451 A HN 0.482 nan 8.150 nan 0.000 0.443 2452 D N -0.012 120.407 120.400 0.033 0.000 2.123 2452 D HA -0.035 4.605 4.640 0.000 0.000 0.196 2452 D C 2.202 178.518 176.300 0.027 0.000 0.992 2452 D CA 1.551 55.569 54.000 0.030 0.000 0.833 2452 D CB -0.249 40.573 40.800 0.036 0.000 0.954 2452 D HN 0.438 nan 8.370 nan 0.000 0.455 2453 A N 0.211 123.049 122.820 0.031 0.000 1.877 2453 A HA -0.144 4.176 4.320 0.000 0.000 0.216 2453 A C 2.404 179.998 177.584 0.017 0.000 1.186 2453 A CA 1.196 53.246 52.037 0.022 0.000 0.620 2453 A CB -0.846 18.166 19.000 0.020 0.000 0.822 2453 A HN 0.144 nan 8.150 nan 0.000 0.443 2454 V N 0.999 120.925 119.914 0.021 0.000 2.453 2454 V HA -0.260 3.860 4.120 0.000 0.000 0.252 2454 V C 2.759 178.861 176.094 0.013 0.000 1.068 2454 V CA 2.447 64.757 62.300 0.017 0.000 1.070 2454 V CB -0.779 31.055 31.823 0.019 0.000 0.664 2454 V HN 0.820 nan 8.190 nan 0.000 0.461 2455 S N -1.842 113.866 115.700 0.014 0.000 2.497 2455 S HA 0.107 4.577 4.470 0.000 0.000 0.218 2455 S C 1.714 176.320 174.600 0.011 0.000 1.023 2455 S CA -0.251 57.955 58.200 0.011 0.000 0.913 2455 S CB 0.111 63.318 63.200 0.011 0.000 0.800 2455 S HN 0.460 nan 8.310 nan 0.000 0.505 2456 K N 1.655 122.062 120.400 0.012 0.000 2.276 2456 K HA 0.433 4.753 4.320 0.000 0.000 0.198 2456 K C 0.426 177.031 176.600 0.008 0.000 1.052 2456 K CA 0.855 57.149 56.287 0.011 0.000 0.984 2456 K CB 0.439 32.947 32.500 0.014 0.000 0.836 2456 K HN 0.391 nan 8.250 nan 0.000 0.490 2457 A N 2.430 125.255 122.820 0.008 0.000 3.307 2457 A HA 0.268 4.588 4.320 0.000 0.000 0.289 2457 A C -2.206 175.378 177.584 0.001 0.000 1.138 2457 A CA -0.865 51.174 52.037 0.003 0.000 0.860 2457 A CB 0.760 19.761 19.000 0.002 0.000 1.318 2457 A HN -0.151 nan 8.150 nan 0.000 0.551 2458 P HA -0.272 nan 4.420 nan 0.000 0.216 2458 P C 0.984 178.282 177.300 -0.004 0.000 1.150 2458 P CA 1.730 64.831 63.100 0.001 0.000 0.843 2458 P CB 0.202 31.904 31.700 0.003 0.000 0.787 2459 Q N -0.155 119.642 119.800 -0.006 0.000 2.234 2459 Q HA -0.114 4.226 4.340 0.000 0.000 0.206 2459 Q C 2.116 178.105 176.000 -0.018 0.000 0.980 2459 Q CA 0.932 56.729 55.803 -0.011 0.000 0.869 2459 Q CB -1.688 27.044 28.738 -0.011 0.000 0.912 2459 Q HN 0.256 nan 8.270 nan 0.000 0.436 2460 L N -0.345 120.867 121.223 -0.020 0.000 2.313 2460 L HA 0.013 4.353 4.340 0.000 0.000 0.214 2460 L C 1.648 178.493 176.870 -0.042 0.000 1.119 2460 L CA 0.754 55.574 54.840 -0.033 0.000 0.809 2460 L CB -0.100 41.943 42.059 -0.028 0.000 0.933 2460 L HN 0.075 nan 8.230 nan 0.000 0.449 2461 V N 1.756 121.655 119.914 -0.025 0.000 2.233 2461 V HA -0.194 3.926 4.120 0.000 0.000 0.247 2461 V C -0.096 175.981 176.094 -0.029 0.000 1.050 2461 V CA 2.423 64.712 62.300 -0.020 0.000 1.010 2461 V CB -2.035 29.790 31.823 0.003 0.000 0.637 2461 V HN 0.424 nan 8.190 nan 0.000 0.444 2462 P HA -0.186 nan 4.420 nan 0.000 0.218 2462 P C 1.390 178.665 177.300 -0.041 0.000 1.148 2462 P CA 1.570 64.660 63.100 -0.017 0.000 0.822 2462 P CB -0.029 31.665 31.700 -0.010 0.000 0.784 2463 K N -0.807 119.556 120.400 -0.061 0.000 2.025 2463 K HA -0.093 4.227 4.320 0.000 0.000 0.207 2463 K C 2.230 178.742 176.600 -0.146 0.000 1.049 2463 K CA 0.868 57.102 56.287 -0.088 0.000 0.933 2463 K CB -0.714 31.735 32.500 -0.086 0.000 0.714 2463 K HN 0.019 nan 8.250 nan 0.000 0.438 2464 L N 1.911 123.023 121.223 -0.184 0.000 2.042 2464 L HA -0.221 4.119 4.340 0.000 0.000 0.210 2464 L C 1.941 178.570 176.870 -0.400 0.000 1.076 2464 L CA 1.834 56.457 54.840 -0.361 0.000 0.749 2464 L CB -0.734 41.128 42.059 -0.329 0.000 0.893 2464 L HN 0.193 nan 8.230 nan 0.000 0.432 2465 D N -1.239 119.076 120.400 -0.141 0.000 2.149 2465 D HA -0.211 4.429 4.640 0.000 0.000 0.198 2465 D C 2.096 178.432 176.300 0.059 0.000 0.990 2465 D CA 0.910 54.935 54.000 0.040 0.000 0.839 2465 D CB 0.141 40.980 40.800 0.064 0.000 0.948 2465 D HN 0.209 nan 8.370 nan 0.000 0.460 2466 E N -0.122 120.065 120.200 -0.023 0.000 2.047 2466 E HA -0.127 4.223 4.350 0.000 0.000 0.191 2466 E C 2.377 178.959 176.600 -0.029 0.000 0.987 2466 E CA 1.074 57.465 56.400 -0.014 0.000 0.799 2466 E CB -0.491 29.180 29.700 -0.047 0.000 0.752 2466 E HN 0.368 nan 8.360 nan 0.000 0.449 2467 V N -0.614 119.220 119.914 -0.134 0.000 2.427 2467 V HA -0.216 3.904 4.120 0.000 0.000 0.248 2467 V C 2.066 178.163 176.094 0.005 0.000 1.051 2467 V CA 1.408 63.588 62.300 -0.199 0.000 1.048 2467 V CB -0.912 30.631 31.823 -0.467 0.000 0.666 2467 V HN 0.292 nan 8.190 nan 0.000 0.456 2468 Y N 0.799 121.163 120.300 0.107 0.000 2.128 2468 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 2468 Y C 2.948 179.006 175.900 0.264 0.000 1.154 2468 Y CA 1.531 59.811 58.100 0.300 0.000 1.149 2468 Y CB -0.339 38.368 38.460 0.411 0.000 0.976 2468 Y HN 0.341 nan 8.280 nan 0.000 0.505 2469 N N 0.381 119.304 118.700 0.372 0.000 2.069 2469 N HA -0.186 4.554 4.740 0.000 0.000 0.191 2469 N C 1.983 177.595 175.510 0.171 0.000 1.031 2469 N CA 1.312 54.529 53.050 0.278 0.000 0.852 2469 N CB -0.614 37.978 38.487 0.175 0.000 1.018 2469 N HN 0.351 nan 8.380 nan 0.000 0.423 2470 A N 1.141 124.007 122.820 0.078 0.000 1.873 2470 A HA -0.139 4.181 4.320 0.000 0.000 0.218 2470 A C 2.407 179.957 177.584 -0.058 0.000 1.193 2470 A CA 2.494 54.536 52.037 0.008 0.000 0.629 2470 A CB -1.028 17.959 19.000 -0.022 0.000 0.826 2470 A HN 0.370 nan 8.150 nan 0.000 0.447 2471 A N -1.656 121.074 122.820 -0.151 0.000 1.855 2471 A HA -0.032 4.288 4.320 0.000 0.000 0.215 2471 A C 2.111 179.505 177.584 -0.318 0.000 1.191 2471 A CA 1.620 53.347 52.037 -0.516 0.000 0.613 2471 A CB -0.911 17.322 19.000 -1.277 0.000 0.829 2471 A HN 0.553 nan 8.150 nan 0.000 0.442 2472 Y N 0.938 121.271 120.300 0.055 0.000 2.165 2472 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 2472 Y C 2.557 178.565 175.900 0.179 0.000 1.155 2472 Y CA 1.619 59.913 58.100 0.324 0.000 1.164 2472 Y CB -0.457 38.209 38.460 0.342 0.000 0.978 2472 Y HN 0.327 nan 8.280 nan 0.000 0.513 2473 N N -0.301 118.555 118.700 0.259 0.000 2.166 2473 N HA -0.149 4.591 4.740 0.000 0.000 0.186 2473 N C 2.009 177.595 175.510 0.127 0.000 1.019 2473 N CA 1.228 54.386 53.050 0.180 0.000 0.856 2473 N CB -0.510 38.072 38.487 0.160 0.000 0.993 2473 N HN 0.380 nan 8.380 nan 0.000 0.426 2474 A N 1.102 123.905 122.820 -0.028 0.000 1.877 2474 A HA -0.006 4.314 4.320 0.000 0.000 0.216 2474 A C 2.369 179.930 177.584 -0.039 0.000 1.186 2474 A CA 1.970 53.898 52.037 -0.181 0.000 0.620 2474 A CB -0.765 17.857 19.000 -0.630 0.000 0.822 2474 A HN 0.321 nan 8.150 nan 0.000 0.443 2475 A N -0.209 122.632 122.820 0.034 0.000 1.930 2475 A HA -0.131 4.189 4.320 0.000 0.000 0.217 2475 A C 1.791 179.358 177.584 -0.028 0.000 1.175 2475 A CA 2.003 54.040 52.037 0.000 0.000 0.627 2475 A CB -0.650 18.381 19.000 0.051 0.000 0.815 2475 A HN 0.557 nan 8.150 nan 0.000 0.443 2476 D N -0.898 119.527 120.400 0.042 0.000 2.149 2476 D HA -0.190 4.450 4.640 0.000 0.000 0.198 2476 D C 1.496 177.688 176.300 -0.179 0.000 0.990 2476 D CA 1.356 55.321 54.000 -0.058 0.000 0.839 2476 D CB -0.235 40.517 40.800 -0.079 0.000 0.948 2476 D HN 0.592 nan 8.370 nan 0.000 0.460 2477 H N -0.857 118.215 119.070 0.003 0.000 2.529 2477 H HA 0.472 5.028 4.556 0.000 0.000 0.277 2477 H C 0.199 175.517 175.328 -0.017 0.000 1.004 2477 H CA 0.298 56.343 56.048 -0.006 0.000 1.167 2477 H CB 0.227 29.982 29.762 -0.012 0.000 1.445 2477 H HN 0.117 nan 8.280 nan 0.000 0.554 2478 A N 0.960 123.811 122.820 0.051 0.000 2.282 2478 A HA 0.650 4.970 4.320 0.000 0.000 0.319 2478 A C 0.300 177.884 177.584 0.001 0.000 1.121 2478 A CA -0.248 51.802 52.037 0.021 0.000 0.836 2478 A CB 0.584 19.581 19.000 -0.005 0.000 1.146 2478 A HN 0.293 nan 8.150 nan 0.000 0.494 2479 A N 2.067 124.892 122.820 0.009 0.000 2.462 2479 A HA 0.502 4.822 4.320 0.000 0.000 0.243 2479 A C -1.334 176.247 177.584 -0.006 0.000 1.076 2479 A CA -0.904 51.137 52.037 0.007 0.000 0.773 2479 A CB -0.485 18.525 19.000 0.016 0.000 1.010 2479 A HN 0.593 nan 8.150 nan 0.000 0.493 2480 P HA -0.308 nan 4.420 nan 0.000 0.219 2480 P C 1.094 178.400 177.300 0.012 0.000 1.158 2480 P CA 2.318 65.418 63.100 -0.000 0.000 0.895 2480 P CB -0.030 31.682 31.700 0.019 0.000 0.792 2481 E N -1.103 119.110 120.200 0.021 0.000 2.209 2481 E HA -0.187 4.163 4.350 0.000 0.000 0.196 2481 E C 0.952 177.578 176.600 0.043 0.000 0.993 2481 E CA 1.277 57.697 56.400 0.034 0.000 0.819 2481 E CB -0.734 28.983 29.700 0.029 0.000 0.745 2481 E HN 0.356 nan 8.360 nan 0.000 0.477 2482 D N 0.697 121.112 120.400 0.026 0.000 2.389 2482 D HA 0.049 4.689 4.640 0.000 0.000 0.206 2482 D C 1.355 177.661 176.300 0.011 0.000 1.055 2482 D CA 0.026 54.044 54.000 0.031 0.000 0.856 2482 D CB 0.130 40.945 40.800 0.026 0.000 0.957 2482 D HN 0.145 nan 8.370 nan 0.000 0.509 2483 K N 0.651 121.017 120.400 -0.056 0.000 2.034 2483 K HA -0.240 4.080 4.320 0.000 0.000 0.214 2483 K C 2.073 178.610 176.600 -0.104 0.000 1.051 2483 K CA 1.370 57.526 56.287 -0.217 0.000 0.931 2483 K CB -0.383 31.793 32.500 -0.541 0.000 0.715 2483 K HN 0.122 nan 8.250 nan 0.000 0.446 2484 Y N 2.011 122.280 120.300 -0.052 0.000 2.097 2484 Y HA -0.272 4.278 4.550 0.000 0.000 0.282 2484 Y C 2.387 178.326 175.900 0.065 0.000 1.152 2484 Y CA 1.904 60.077 58.100 0.121 0.000 1.136 2484 Y CB -0.362 38.158 38.460 0.099 0.000 0.975 2484 Y HN 0.174 nan 8.280 nan 0.000 0.498 2485 E N -0.228 119.952 120.200 -0.034 0.000 2.110 2485 E HA -0.211 4.139 4.350 0.000 0.000 0.193 2485 E C 2.258 178.838 176.600 -0.033 0.000 0.988 2485 E CA 1.020 57.349 56.400 -0.119 0.000 0.804 2485 E CB -0.305 29.392 29.700 -0.004 0.000 0.745 2485 E HN 0.552 nan 8.360 nan 0.000 0.458 2486 A N 0.645 123.492 122.820 0.045 0.000 1.902 2486 A HA -0.186 4.134 4.320 0.000 0.000 0.217 2486 A C 1.962 179.656 177.584 0.182 0.000 1.181 2486 A CA 1.325 53.438 52.037 0.126 0.000 0.623 2486 A CB -0.835 18.199 19.000 0.057 0.000 0.818 2486 A HN 0.485 nan 8.150 nan 0.000 0.443 2487 F N 0.562 120.507 119.950 -0.009 0.000 2.060 2487 F HA -0.131 4.396 4.527 0.000 0.000 0.295 2487 F C 2.344 178.133 175.800 -0.019 0.000 1.120 2487 F CA 1.909 59.923 58.000 0.023 0.000 1.205 2487 F CB -0.570 38.491 39.000 0.101 0.000 0.986 2487 F HN 0.023 nan 8.300 nan 0.000 0.470 2488 V N 0.656 120.668 119.914 0.163 0.000 2.252 2488 V HA -0.313 3.807 4.120 0.000 0.000 0.249 2488 V C 2.419 178.592 176.094 0.131 0.000 1.056 2488 V CA 1.973 64.352 62.300 0.131 0.000 1.022 2488 V CB -0.965 30.673 31.823 -0.307 0.000 0.641 2488 V HN 0.470 nan 8.190 nan 0.000 0.445 2489 L N -0.037 121.198 121.223 0.021 0.000 1.989 2489 L HA -0.232 4.108 4.340 0.000 0.000 0.211 2489 L C 2.324 179.129 176.870 -0.108 0.000 1.071 2489 L CA 2.307 57.119 54.840 -0.047 0.000 0.749 2489 L CB -1.011 41.003 42.059 -0.075 0.000 0.890 2489 L HN 0.446 nan 8.230 nan 0.000 0.431 2490 H N -2.197 116.831 119.070 -0.071 0.000 2.457 2490 H HA -0.108 4.448 4.556 0.000 0.000 0.294 2490 H C 1.705 176.924 175.328 -0.181 0.000 1.064 2490 H CA 1.897 57.876 56.048 -0.115 0.000 1.330 2490 H CB -0.267 29.421 29.762 -0.124 0.000 1.395 2490 H HN 0.444 nan 8.280 nan 0.000 0.541 2491 F N 1.136 120.914 119.950 -0.286 0.000 2.128 2491 F HA -0.199 4.328 4.527 0.000 0.000 0.295 2491 F C 2.560 178.122 175.800 -0.396 0.000 1.100 2491 F CA 1.294 59.019 58.000 -0.458 0.000 1.260 2491 F CB -0.299 38.246 39.000 -0.758 0.000 1.009 2491 F HN 0.161 nan 8.300 nan 0.000 0.476 2492 S N -0.410 115.225 115.700 -0.109 0.000 2.382 2492 S HA -0.202 4.268 4.470 0.000 0.000 0.228 2492 S C 1.814 176.326 174.600 -0.147 0.000 1.027 2492 S CA 1.403 59.565 58.200 -0.062 0.000 0.991 2492 S CB -0.783 62.514 63.200 0.161 0.000 0.823 2492 S HN 0.593 nan 8.310 nan 0.000 0.469 2493 E N 1.779 121.889 120.200 -0.150 0.000 2.046 2493 E HA 0.017 4.367 4.350 0.000 0.000 0.190 2493 E C 2.532 179.027 176.600 -0.174 0.000 0.982 2493 E CA 0.905 57.222 56.400 -0.139 0.000 0.800 2493 E CB -0.437 29.185 29.700 -0.131 0.000 0.756 2493 E HN 0.668 nan 8.360 nan 0.000 0.449 2494 A N 1.328 124.012 122.820 -0.226 0.000 1.940 2494 A HA -0.192 4.128 4.320 0.000 0.000 0.219 2494 A C 2.163 179.566 177.584 -0.302 0.000 1.176 2494 A CA 1.117 53.009 52.037 -0.241 0.000 0.631 2494 A CB -0.518 18.323 19.000 -0.264 0.000 0.814 2494 A HN 0.199 nan 8.150 nan 0.000 0.446 2495 L N -0.503 120.458 121.223 -0.437 0.000 2.093 2495 L HA -0.065 4.275 4.340 0.000 0.000 0.208 2495 L C 2.448 179.193 176.870 -0.208 0.000 1.085 2495 L CA 1.804 56.406 54.840 -0.396 0.000 0.755 2495 L CB -0.500 41.254 42.059 -0.509 0.000 0.904 2495 L HN 0.335 nan 8.230 nan 0.000 0.435 2496 R N -0.782 119.621 120.500 -0.161 0.000 2.096 2496 R HA -0.107 4.233 4.340 0.000 0.000 0.235 2496 R C 2.275 178.524 176.300 -0.084 0.000 1.127 2496 R CA 1.759 57.804 56.100 -0.092 0.000 0.968 2496 R CB -0.363 29.897 30.300 -0.066 0.000 0.861 2496 R HN 0.387 nan 8.270 nan 0.000 0.440 2497 I N 0.121 120.632 120.570 -0.100 0.000 2.142 2497 I HA -0.283 3.887 4.170 0.000 0.000 0.240 2497 I C 1.959 178.027 176.117 -0.081 0.000 1.078 2497 I CA 1.057 62.309 61.300 -0.080 0.000 1.343 2497 I CB -0.155 37.795 38.000 -0.082 0.000 1.046 2497 I HN 0.093 nan 8.210 nan 0.000 0.405 2498 I N 1.017 121.522 120.570 -0.109 0.000 2.335 2498 I HA -0.256 3.914 4.170 0.000 0.000 0.251 2498 I C 2.420 178.490 176.117 -0.078 0.000 1.129 2498 I CA 1.456 62.695 61.300 -0.102 0.000 1.402 2498 I CB -0.572 37.342 38.000 -0.142 0.000 1.069 2498 I HN 0.150 nan 8.210 nan 0.000 0.424 2499 A N -0.589 122.185 122.820 -0.076 0.000 2.169 2499 A HA 0.356 4.676 4.320 0.000 0.000 0.212 2499 A C 1.926 179.488 177.584 -0.036 0.000 1.153 2499 A CA 0.761 52.768 52.037 -0.050 0.000 0.756 2499 A CB -0.807 18.168 19.000 -0.043 0.000 0.813 2499 A HN 0.611 nan 8.150 nan 0.000 0.471 2500 G N -1.225 107.551 108.800 -0.040 0.000 2.137 2500 G HA2 -0.213 3.747 3.960 0.000 0.000 0.237 2500 G HA3 -0.213 3.747 3.960 0.000 0.000 0.237 2500 G C 0.270 175.156 174.900 -0.024 0.000 1.002 2500 G CA 0.373 45.456 45.100 -0.029 0.000 0.702 2500 G HN 0.559 nan 8.290 nan 0.000 0.515 2501 T N 2.483 117.022 114.554 -0.027 0.000 2.779 2501 T HA 0.422 4.772 4.350 0.000 0.000 0.296 2501 T C 0.048 174.738 174.700 -0.017 0.000 0.938 2501 T CA -0.210 61.879 62.100 -0.019 0.000 1.119 2501 T CB 1.790 70.647 68.868 -0.019 0.000 0.891 2501 T HN 0.223 nan 8.240 nan 0.000 0.526 2502 P HA -0.078 nan 4.420 nan 0.000 0.216 2502 P C 0.189 177.487 177.300 -0.004 0.000 1.153 2502 P CA 0.990 64.085 63.100 -0.009 0.000 0.848 2502 P CB 0.415 32.111 31.700 -0.006 0.000 0.787 2503 E N 0.875 121.075 120.200 0.001 0.000 1.936 2503 E HA 0.100 4.450 4.350 0.000 0.000 0.267 2503 E C 0.959 177.566 176.600 0.011 0.000 1.076 2503 E CA -0.164 56.243 56.400 0.012 0.000 0.870 2503 E CB 1.382 31.090 29.700 0.013 0.000 1.093 2503 E HN 0.047 nan 8.360 nan 0.000 0.411 2504 V N 1.850 121.774 119.914 0.016 0.000 3.406 2504 V HA -0.079 4.042 4.120 0.000 0.000 0.263 2504 V C 1.423 177.533 176.094 0.028 0.000 1.172 2504 V CA 1.233 63.536 62.300 0.004 0.000 1.140 2504 V CB -0.286 31.528 31.823 -0.014 0.000 0.784 2504 V HN 0.536 nan 8.190 nan 0.000 0.467 2505 H N 0.917 119.962 119.070 -0.042 0.000 2.283 2505 H HA 0.718 5.274 4.556 0.000 0.000 0.320 2505 H C 0.827 176.137 175.328 -0.031 0.000 1.074 2505 H CA 1.283 57.305 56.048 -0.043 0.000 1.476 2505 H CB 0.632 30.368 29.762 -0.042 0.000 1.465 2505 H HN 0.684 nan 8.280 nan 0.000 0.573 2506 A N -1.117 121.681 122.820 -0.036 0.000 2.467 2506 A HA 0.619 4.939 4.320 0.000 0.000 0.301 2506 A C -1.392 176.191 177.584 -0.001 0.000 1.126 2506 A CA -0.044 51.938 52.037 -0.092 0.000 0.632 2506 A CB 0.497 19.367 19.000 -0.216 0.000 1.331 2506 A HN 0.797 nan 8.150 nan 0.000 0.482 2507 V N 0.000 119.906 119.914 -0.013 0.000 2.409 2507 V HA 0.000 4.120 4.120 0.000 0.000 0.244 2507 V CA 0.000 62.302 62.300 0.003 0.000 1.235 2507 V CB 0.000 31.827 31.823 0.007 0.000 1.184 2507 V HN 0.000 nan 8.190 nan 0.000 0.556