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 1bos_1_I DATA FIRST_RESID 2401 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 2401 T HA 0.000 nan 4.350 nan 0.000 0.000 2401 T C 0.000 174.689 174.700 -0.018 0.000 0.000 2401 T CA 0.000 62.093 62.100 -0.011 0.000 0.000 2401 T CB 0.000 68.862 68.868 -0.010 0.000 0.000 2402 P HA 0.337 nan 4.420 nan 0.000 0.271 2402 P C -0.684 176.594 177.300 -0.037 0.000 1.218 2402 P CA -0.260 62.826 63.100 -0.023 0.000 0.780 2402 P CB 0.570 32.260 31.700 -0.017 0.000 0.901 2403 D N 0.474 120.849 120.400 -0.042 0.000 2.423 2403 D HA 0.009 4.648 4.640 -0.001 0.000 0.238 2403 D C 0.914 177.176 176.300 -0.064 0.000 1.142 2403 D CA -0.074 53.891 54.000 -0.059 0.000 0.884 2403 D CB 0.559 41.327 40.800 -0.055 0.000 1.199 2403 D HN 0.392 nan 8.370 nan 0.000 0.438 2404 c N 1.740 120.286 118.600 -0.090 0.000 2.508 2404 c HA 0.379 4.948 4.570 -0.001 0.000 0.407 2404 c C -0.247 173.784 174.090 -0.099 0.000 1.494 2404 c CA 0.317 56.592 56.329 -0.091 0.000 2.531 2404 c CB 0.034 42.475 42.510 -0.114 0.000 2.480 2404 c HN 0.491 nan 8.230 nan 0.000 0.614 2405 V N 0.221 120.056 119.914 -0.132 0.000 2.971 2405 V HA 0.722 4.841 4.120 -0.001 0.000 0.309 2405 V C -0.816 175.198 176.094 -0.133 0.000 1.130 2405 V CA -0.130 62.096 62.300 -0.124 0.000 0.964 2405 V CB 1.151 32.890 31.823 -0.140 0.000 1.029 2405 V HN 0.342 nan 8.190 nan 0.000 0.427 2406 T N 1.624 116.115 114.554 -0.104 0.000 2.886 2406 T HA 0.951 5.300 4.350 -0.001 0.000 0.292 2406 T C 0.090 174.741 174.700 -0.082 0.000 1.012 2406 T CA 0.105 62.146 62.100 -0.098 0.000 0.982 2406 T CB 1.536 70.359 68.868 -0.074 0.000 1.018 2406 T HN 1.739 nan 8.240 nan 0.000 0.451 2407 G N 1.789 110.542 108.800 -0.079 0.000 2.315 2407 G HA2 0.378 4.337 3.960 -0.001 0.000 0.294 2407 G HA3 0.378 4.337 3.960 -0.001 0.000 0.294 2407 G C -1.899 172.970 174.900 -0.052 0.000 1.300 2407 G CA -0.968 44.096 45.100 -0.059 0.000 0.843 2407 G HN 0.607 nan 8.290 nan 0.000 0.527 2408 K N -0.279 120.100 120.400 -0.035 0.000 2.118 2408 K HA 0.533 4.852 4.320 -0.001 0.000 0.264 2408 K C 0.003 176.583 176.600 -0.033 0.000 1.000 2408 K CA -0.609 55.667 56.287 -0.018 0.000 0.929 2408 K CB 2.199 34.698 32.500 -0.002 0.000 1.021 2408 K HN 0.236 nan 8.250 nan 0.000 0.463 2409 V N 2.867 122.772 119.914 -0.016 0.000 2.479 2409 V HA -0.052 4.067 4.120 -0.001 0.000 0.281 2409 V C 1.667 177.742 176.094 -0.032 0.000 1.031 2409 V CA 0.464 62.742 62.300 -0.036 0.000 1.038 2409 V CB 0.686 32.520 31.823 0.020 0.000 0.981 2409 V HN 0.881 nan 8.190 nan 0.000 0.478 2410 E N 4.618 124.765 120.200 -0.089 0.000 2.112 2410 E HA -0.018 4.331 4.350 -0.001 0.000 0.190 2410 E C -0.131 176.513 176.600 0.072 0.000 0.979 2410 E CA 0.790 57.175 56.400 -0.025 0.000 0.814 2410 E CB 0.408 30.076 29.700 -0.052 0.000 0.762 2410 E HN 0.818 nan 8.360 nan 0.000 0.460 2411 Y N -2.010 118.291 120.300 0.001 0.000 2.677 2411 Y HA 0.452 5.002 4.550 -0.000 0.000 0.334 2411 Y C -0.931 174.950 175.900 -0.032 0.000 1.196 2411 Y CA -1.015 57.081 58.100 -0.006 0.000 1.059 2411 Y CB 0.812 39.263 38.460 -0.016 0.000 1.315 2411 Y HN -0.141 nan 8.280 nan 0.000 0.455 2412 T N -0.469 114.176 114.554 0.152 0.000 2.916 2412 T HA 0.716 5.066 4.350 -0.001 0.000 0.292 2412 T C -1.351 173.289 174.700 -0.101 0.000 1.055 2412 T CA -0.968 61.074 62.100 -0.096 0.000 1.009 2412 T CB 2.430 71.244 68.868 -0.090 0.000 1.118 2412 T HN 0.945 nan 8.240 nan 0.000 0.497 2413 K N 1.100 121.278 120.400 -0.369 0.000 2.513 2413 K HA 0.401 4.721 4.320 -0.001 0.000 0.251 2413 K C -1.984 174.459 176.600 -0.261 0.000 0.939 2413 K CA -0.895 55.290 56.287 -0.170 0.000 0.793 2413 K CB 2.264 34.752 32.500 -0.020 0.000 1.241 2413 K HN 0.763 nan 8.250 nan 0.000 0.431 2414 Y N 3.627 123.874 120.300 -0.087 0.000 2.313 2414 Y HA 0.307 4.856 4.550 -0.001 0.000 0.332 2414 Y C -0.374 175.549 175.900 0.038 0.000 1.071 2414 Y CA -0.015 58.135 58.100 0.083 0.000 1.169 2414 Y CB 0.853 39.401 38.460 0.146 0.000 1.192 2414 Y HN 0.605 nan 8.280 nan 0.000 0.487 2415 N N 3.506 122.068 118.700 -0.231 0.000 2.477 2415 N HA 0.059 4.799 4.740 -0.001 0.000 0.284 2415 N C 0.220 175.700 175.510 -0.049 0.000 1.182 2415 N CA -0.390 52.601 53.050 -0.099 0.000 0.949 2415 N CB 1.298 39.715 38.487 -0.116 0.000 1.204 2415 N HN 0.797 nan 8.380 nan 0.000 0.526 2416 D N -0.370 120.035 120.400 0.008 0.000 2.263 2416 D HA -0.143 4.496 4.640 -0.001 0.000 0.208 2416 D C 0.167 176.491 176.300 0.040 0.000 0.971 2416 D CA 1.025 55.053 54.000 0.046 0.000 0.867 2416 D CB 0.122 40.940 40.800 0.030 0.000 0.929 2416 D HN 0.547 nan 8.370 nan 0.000 0.492 2417 D N -0.990 119.412 120.400 0.002 0.000 2.395 2417 D HA 0.002 4.641 4.640 -0.001 0.000 0.226 2417 D C -0.139 176.193 176.300 0.053 0.000 1.146 2417 D CA -0.076 53.943 54.000 0.033 0.000 0.830 2417 D CB -0.227 40.582 40.800 0.014 0.000 0.958 2417 D HN 0.044 nan 8.370 nan 0.000 0.501 2418 D N 0.075 120.448 120.400 -0.044 0.000 3.059 2418 D HA -0.172 4.467 4.640 -0.001 0.000 0.220 2418 D C 0.242 176.455 176.300 -0.144 0.000 1.169 2418 D CA 1.476 55.366 54.000 -0.185 0.000 0.902 2418 D CB -2.008 38.849 40.800 0.095 0.000 1.116 2418 D HN 0.591 nan 8.370 nan 0.000 0.417 2419 T N -2.581 111.926 114.554 -0.079 0.000 2.824 2419 T HA 0.594 4.943 4.350 -0.001 0.000 0.277 2419 T C -0.106 174.600 174.700 0.010 0.000 0.975 2419 T CA -0.781 61.363 62.100 0.074 0.000 0.966 2419 T CB 1.843 70.824 68.868 0.189 0.000 1.054 2419 T HN 0.040 nan 8.240 nan 0.000 0.533 2420 F N 0.248 120.179 119.950 -0.032 0.000 2.539 2420 F HA 0.518 5.044 4.527 -0.002 0.000 0.318 2420 F C -0.297 175.573 175.800 0.117 0.000 1.135 2420 F CA -0.513 57.474 58.000 -0.022 0.000 0.915 2420 F CB 2.058 41.058 39.000 0.000 0.000 1.176 2420 F HN 0.738 nan 8.300 nan 0.000 0.440 2421 T N 4.921 119.376 114.554 -0.165 0.000 2.902 2421 T HA 0.681 5.030 4.350 -0.001 0.000 0.283 2421 T C -1.221 173.398 174.700 -0.135 0.000 1.009 2421 T CA -0.517 61.579 62.100 -0.007 0.000 1.051 2421 T CB 1.788 70.673 68.868 0.029 0.000 0.999 2421 T HN 0.433 nan 8.240 nan 0.000 0.474 2422 V N 2.237 122.149 119.914 -0.004 0.000 2.925 2422 V HA 0.709 4.829 4.120 -0.001 0.000 0.311 2422 V C -1.219 174.727 176.094 -0.246 0.000 1.104 2422 V CA -0.919 61.319 62.300 -0.102 0.000 0.954 2422 V CB 2.395 34.263 31.823 0.074 0.000 1.022 2422 V HN 0.792 nan 8.190 nan 0.000 0.427 2423 K N 3.932 124.045 120.400 -0.477 0.000 2.450 2423 K HA 0.767 5.086 4.320 -0.001 0.000 0.257 2423 K C -1.918 174.484 176.600 -0.331 0.000 0.953 2423 K CA -0.291 55.690 56.287 -0.511 0.000 0.844 2423 K CB 1.719 33.601 32.500 -1.031 0.000 1.103 2423 K HN 0.411 nan 8.250 nan 0.000 0.429 2424 V N 4.511 124.288 119.914 -0.229 0.000 2.577 2424 V HA 0.696 4.815 4.120 -0.001 0.000 0.303 2424 V C 0.752 176.764 176.094 -0.138 0.000 1.042 2424 V CA 0.157 62.352 62.300 -0.176 0.000 0.872 2424 V CB 0.974 32.679 31.823 -0.197 0.000 0.998 2424 V HN 1.055 nan 8.190 nan 0.000 0.423 2425 G N 4.568 113.308 108.800 -0.100 0.000 2.565 2425 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.295 2425 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.295 2425 G C 0.424 175.288 174.900 -0.060 0.000 1.165 2425 G CA 0.661 45.718 45.100 -0.072 0.000 0.977 2425 G HN 1.022 nan 8.290 nan 0.000 0.546 2426 D N 0.501 120.870 120.400 -0.051 0.000 2.469 2426 D HA 0.230 4.870 4.640 -0.001 0.000 0.215 2426 D C 0.274 176.557 176.300 -0.028 0.000 1.154 2426 D CA 0.184 54.166 54.000 -0.029 0.000 0.832 2426 D CB 0.368 41.159 40.800 -0.015 0.000 1.008 2426 D HN 0.327 nan 8.370 nan 0.000 0.506 2427 K N 0.943 121.310 120.400 -0.056 0.000 2.203 2427 K HA 0.384 4.703 4.320 -0.001 0.000 0.251 2427 K C -0.541 176.019 176.600 -0.067 0.000 0.944 2427 K CA -0.523 55.736 56.287 -0.047 0.000 0.829 2427 K CB 2.619 35.077 32.500 -0.069 0.000 1.125 2427 K HN 0.079 nan 8.250 nan 0.000 0.430 2428 E N 3.335 123.523 120.200 -0.020 0.000 2.133 2428 E HA 0.407 4.756 4.350 -0.001 0.000 0.274 2428 E C -1.005 175.624 176.600 0.048 0.000 0.930 2428 E CA -0.425 55.970 56.400 -0.009 0.000 0.770 2428 E CB 0.754 30.486 29.700 0.054 0.000 1.104 2428 E HN 0.374 nan 8.360 nan 0.000 0.403 2429 L N 3.902 125.169 121.223 0.073 0.000 2.327 2429 L HA 0.635 4.974 4.340 -0.001 0.000 0.258 2429 L C -0.655 176.440 176.870 0.377 0.000 1.024 2429 L CA -1.196 53.758 54.840 0.191 0.000 0.825 2429 L CB 1.358 43.462 42.059 0.076 0.000 1.386 2429 L HN 0.517 nan 8.230 nan 0.000 0.417 2430 F N -1.420 118.676 119.950 0.243 0.000 2.611 2430 F HA 0.881 5.408 4.527 -0.000 0.000 0.324 2430 F C -0.523 175.186 175.800 -0.151 0.000 1.061 2430 F CA -0.752 57.317 58.000 0.115 0.000 0.954 2430 F CB 1.966 40.987 39.000 0.036 0.000 1.301 2430 F HN 0.345 nan 8.300 nan 0.000 0.482 2431 T N 0.777 115.092 114.554 -0.398 0.000 2.909 2431 T HA 0.317 4.666 4.350 -0.001 0.000 0.299 2431 T C -0.193 174.440 174.700 -0.113 0.000 1.073 2431 T CA -0.549 61.133 62.100 -0.697 0.000 0.999 2431 T CB 1.103 69.355 68.868 -1.027 0.000 1.098 2431 T HN 0.910 nan 8.240 nan 0.000 0.477 2432 N N 2.367 121.008 118.700 -0.098 0.000 2.236 2432 N HA 0.056 4.795 4.740 -0.001 0.000 0.196 2432 N C -0.145 175.417 175.510 0.086 0.000 1.114 2432 N CA -0.333 52.780 53.050 0.105 0.000 0.859 2432 N CB 0.173 38.731 38.487 0.118 0.000 0.982 2432 N HN 0.303 nan 8.380 nan 0.000 0.493 2433 R N 0.881 121.381 120.500 0.001 0.000 2.242 2433 R HA 0.064 4.403 4.340 -0.001 0.000 0.334 2433 R C 0.247 176.656 176.300 0.183 0.000 1.071 2433 R CA -0.495 55.621 56.100 0.026 0.000 0.922 2433 R CB -0.282 29.997 30.300 -0.035 0.000 1.023 2433 R HN 0.227 nan 8.270 nan 0.000 0.458 2434 W N 1.816 123.089 121.300 -0.046 0.000 2.350 2434 W HA -0.107 4.552 4.660 -0.002 0.000 0.289 2434 W C 1.305 177.787 176.519 -0.062 0.000 1.215 2434 W CA 0.336 57.654 57.345 -0.045 0.000 1.236 2434 W CB -0.605 28.848 29.460 -0.012 0.000 1.130 2434 W HN 0.500 nan 8.180 nan 0.000 0.541 2435 N N 0.151 118.949 118.700 0.164 0.000 2.205 2435 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 2435 N C 1.759 177.293 175.510 0.040 0.000 1.015 2435 N CA 1.149 54.246 53.050 0.079 0.000 0.862 2435 N CB -0.867 37.653 38.487 0.056 0.000 0.986 2435 N HN 0.206 nan 8.380 nan 0.000 0.429 2436 L N 0.809 122.057 121.223 0.041 0.000 2.465 2436 L HA -0.072 4.267 4.340 -0.001 0.000 0.224 2436 L C 2.152 178.982 176.870 -0.067 0.000 1.145 2436 L CA 0.483 55.358 54.840 0.059 0.000 0.834 2436 L CB -0.161 41.958 42.059 0.100 0.000 0.944 2436 L HN 0.197 nan 8.230 nan 0.000 0.451 2437 Q N -0.263 119.377 119.800 -0.267 0.000 1.993 2437 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 2437 Q C 2.426 178.172 176.000 -0.424 0.000 0.984 2437 Q CA 2.123 57.489 55.803 -0.730 0.000 0.837 2437 Q CB -0.199 28.114 28.738 -0.708 0.000 0.902 2437 Q HN 0.574 nan 8.270 nan 0.000 0.423 2438 S N 0.635 116.212 115.700 -0.204 0.000 2.428 2438 S HA -0.035 4.434 4.470 -0.001 0.000 0.230 2438 S C 2.005 176.567 174.600 -0.063 0.000 1.014 2438 S CA 0.543 58.680 58.200 -0.104 0.000 0.957 2438 S CB -0.409 62.745 63.200 -0.076 0.000 0.784 2438 S HN 0.233 nan 8.310 nan 0.000 0.499 2439 L N 0.627 121.815 121.223 -0.060 0.000 2.046 2439 L HA -0.023 4.316 4.340 -0.001 0.000 0.208 2439 L C 2.594 179.493 176.870 0.049 0.000 1.077 2439 L CA 1.231 56.014 54.840 -0.095 0.000 0.747 2439 L CB -0.729 41.265 42.059 -0.108 0.000 0.896 2439 L HN 0.312 nan 8.230 nan 0.000 0.432 2440 L N -0.737 120.612 121.223 0.210 0.000 2.109 2440 L HA -0.198 4.141 4.340 -0.001 0.000 0.207 2440 L C 2.530 179.561 176.870 0.269 0.000 1.086 2440 L CA 0.601 55.649 54.840 0.346 0.000 0.760 2440 L CB -0.332 41.993 42.059 0.444 0.000 0.910 2440 L HN 0.216 nan 8.230 nan 0.000 0.437 2441 L N -0.710 120.639 121.223 0.210 0.000 2.093 2441 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 2441 L C 2.585 179.524 176.870 0.114 0.000 1.085 2441 L CA 1.587 56.544 54.840 0.196 0.000 0.755 2441 L CB -0.332 41.828 42.059 0.168 0.000 0.904 2441 L HN 0.090 nan 8.230 nan 0.000 0.435 2442 S N -0.281 115.454 115.700 0.058 0.000 2.382 2442 S HA -0.154 4.315 4.470 -0.001 0.000 0.228 2442 S C 2.092 176.719 174.600 0.046 0.000 1.027 2442 S CA 1.067 59.281 58.200 0.022 0.000 0.991 2442 S CB -0.573 62.604 63.200 -0.039 0.000 0.823 2442 S HN 0.639 nan 8.310 nan 0.000 0.469 2443 A N 1.129 124.004 122.820 0.091 0.000 1.969 2443 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 2443 A C 2.108 179.766 177.584 0.123 0.000 1.169 2443 A CA 1.541 53.666 52.037 0.147 0.000 0.635 2443 A CB -0.556 18.639 19.000 0.324 0.000 0.810 2443 A HN 0.562 nan 8.150 nan 0.000 0.445 2444 Q N -0.326 119.550 119.800 0.126 0.000 2.020 2444 Q HA -0.098 4.241 4.340 -0.001 0.000 0.198 2444 Q C 2.001 178.047 176.000 0.078 0.000 0.974 2444 Q CA 1.505 57.370 55.803 0.103 0.000 0.829 2444 Q CB -0.227 28.585 28.738 0.124 0.000 0.894 2444 Q HN 0.663 nan 8.270 nan 0.000 0.433 2445 I N 0.969 121.583 120.570 0.073 0.000 2.194 2445 I HA -0.265 3.904 4.170 -0.001 0.000 0.246 2445 I C 2.224 178.367 176.117 0.042 0.000 1.093 2445 I CA 1.789 63.121 61.300 0.054 0.000 1.355 2445 I CB -0.317 37.710 38.000 0.046 0.000 1.046 2445 I HN 0.413 nan 8.210 nan 0.000 0.413 2446 T N -2.004 112.575 114.554 0.041 0.000 3.144 2446 T HA 0.288 4.637 4.350 -0.001 0.000 0.249 2446 T C 1.366 176.088 174.700 0.037 0.000 1.089 2446 T CA 0.301 62.421 62.100 0.033 0.000 0.989 2446 T CB 0.194 69.076 68.868 0.023 0.000 0.992 2446 T HN 0.564 nan 8.240 nan 0.000 0.540 2447 G N 1.831 110.658 108.800 0.045 0.000 2.176 2447 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.252 2447 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.252 2447 G C 0.036 174.963 174.900 0.046 0.000 1.024 2447 G CA 0.289 45.413 45.100 0.041 0.000 0.755 2447 G HN 0.604 nan 8.290 nan 0.000 0.507 2448 M N 0.246 119.886 119.600 0.067 0.000 2.198 2448 M HA 0.329 4.808 4.480 -0.001 0.000 0.315 2448 M C 0.784 177.122 176.300 0.062 0.000 1.134 2448 M CA 0.549 55.897 55.300 0.079 0.000 1.171 2448 M CB 0.381 33.064 32.600 0.138 0.000 1.413 2448 M HN 0.108 nan 8.290 nan 0.000 0.467 2449 T N 2.058 116.640 114.554 0.047 0.000 2.767 2449 T HA 0.516 4.865 4.350 -0.001 0.000 0.288 2449 T C -0.386 174.309 174.700 -0.008 0.000 0.963 2449 T CA -0.807 61.300 62.100 0.010 0.000 1.019 2449 T CB 0.642 69.511 68.868 0.001 0.000 0.923 2449 T HN 0.529 nan 8.240 nan 0.000 0.468 2450 V N 1.147 121.023 119.914 -0.064 0.000 2.815 2450 V HA 0.859 4.978 4.120 -0.001 0.000 0.314 2450 V C -0.233 175.751 176.094 -0.183 0.000 1.064 2450 V CA -0.732 61.469 62.300 -0.164 0.000 0.952 2450 V CB 2.027 33.707 31.823 -0.237 0.000 1.020 2450 V HN 0.763 nan 8.190 nan 0.000 0.439 2451 T N 4.844 119.266 114.554 -0.221 0.000 2.792 2451 T HA 0.672 5.021 4.350 -0.001 0.000 0.280 2451 T C -0.361 174.188 174.700 -0.252 0.000 0.990 2451 T CA -0.088 61.896 62.100 -0.193 0.000 0.960 2451 T CB 1.033 69.820 68.868 -0.135 0.000 0.939 2451 T HN 0.645 nan 8.240 nan 0.000 0.439 2452 I N 3.344 123.748 120.570 -0.276 0.000 2.354 2452 I HA 0.390 4.559 4.170 -0.001 0.000 0.292 2452 I C 0.113 176.101 176.117 -0.215 0.000 0.989 2452 I CA -0.797 60.299 61.300 -0.340 0.000 1.188 2452 I CB 1.455 39.098 38.000 -0.594 0.000 1.342 2452 I HN 0.318 nan 8.210 nan 0.000 0.457 2453 K N 4.183 124.500 120.400 -0.139 0.000 2.265 2453 K HA 0.647 4.966 4.320 -0.001 0.000 0.267 2453 K C -0.567 176.007 176.600 -0.042 0.000 0.994 2453 K CA -0.457 55.783 56.287 -0.078 0.000 0.860 2453 K CB 2.001 34.470 32.500 -0.052 0.000 1.099 2453 K HN 0.529 nan 8.250 nan 0.000 0.448 2454 T N 1.107 115.634 114.554 -0.045 0.000 2.977 2454 T HA 0.175 4.524 4.350 -0.001 0.000 0.345 2454 T C -0.341 174.342 174.700 -0.029 0.000 1.562 2454 T CA -0.687 61.397 62.100 -0.026 0.000 1.090 2454 T CB 1.054 69.909 68.868 -0.022 0.000 1.383 2454 T HN 0.650 nan 8.240 nan 0.000 0.484 2455 N N 1.392 120.085 118.700 -0.013 0.000 2.416 2455 N HA 0.222 4.961 4.740 -0.001 0.000 0.177 2455 N C 0.936 176.456 175.510 0.016 0.000 1.036 2455 N CA 0.458 53.511 53.050 0.005 0.000 0.901 2455 N CB 0.244 38.742 38.487 0.018 0.000 0.976 2455 N HN 0.606 nan 8.380 nan 0.000 0.444 2456 A N 0.556 123.362 122.820 -0.024 0.000 3.168 2456 A HA 0.178 4.498 4.320 -0.001 0.000 0.260 2456 A C -0.038 177.357 177.584 -0.315 0.000 1.598 2456 A CA -0.343 51.636 52.037 -0.095 0.000 1.285 2456 A CB -0.661 18.273 19.000 -0.110 0.000 1.149 2456 A HN 0.399 nan 8.150 nan 0.000 0.630 2457 c N 3.127 121.662 118.600 -0.108 0.000 2.518 2457 c HA 0.557 5.126 4.570 -0.001 0.000 0.456 2457 c C 0.085 174.155 174.090 -0.033 0.000 1.016 2457 c CA -0.204 56.061 56.329 -0.106 0.000 1.210 2457 c CB -2.550 39.935 42.510 -0.040 0.000 1.542 2457 c HN 0.843 nan 8.230 nan 0.000 0.545 2458 H N 0.782 119.865 119.070 0.021 0.000 3.042 2458 H HA 0.433 4.988 4.556 -0.002 0.000 0.346 2458 H C -0.774 174.579 175.328 0.043 0.000 1.294 2458 H CA -0.954 55.109 56.048 0.026 0.000 1.141 2458 H CB -0.137 29.643 29.762 0.031 0.000 1.872 2458 H HN 0.176 nan 8.280 nan 0.000 0.541 2459 N N 0.636 119.449 118.700 0.189 0.000 2.357 2459 N HA 0.240 4.979 4.740 -0.001 0.000 0.257 2459 N C 1.234 176.885 175.510 0.235 0.000 1.250 2459 N CA 2.096 55.237 53.050 0.151 0.000 0.862 2459 N CB 0.801 39.359 38.487 0.118 0.000 1.066 2459 N HN 1.121 nan 8.380 nan 0.000 0.468 2460 G N 0.827 109.740 108.800 0.187 0.000 2.175 2460 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.244 2460 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.244 2460 G C 0.543 175.634 174.900 0.317 0.000 0.982 2460 G CA 0.060 45.302 45.100 0.235 0.000 0.641 2460 G HN 0.870 nan 8.290 nan 0.000 0.527 2461 G N 0.341 109.188 108.800 0.079 0.000 2.544 2461 G HA2 0.622 4.581 3.960 -0.001 0.000 0.242 2461 G HA3 0.622 4.581 3.960 -0.001 0.000 0.242 2461 G C 0.694 175.620 174.900 0.043 0.000 1.247 2461 G CA 0.615 45.645 45.100 -0.116 0.000 0.840 2461 G HN 1.218 nan 8.290 nan 0.000 0.578 2462 G N -0.610 108.124 108.800 -0.110 0.000 2.451 2462 G HA2 0.720 4.679 3.960 -0.001 0.000 0.303 2462 G HA3 0.720 4.679 3.960 -0.001 0.000 0.303 2462 G C -0.808 173.937 174.900 -0.258 0.000 1.166 2462 G CA -0.582 44.114 45.100 -0.675 0.000 0.884 2462 G HN 1.009 nan 8.290 nan 0.000 0.514 2463 F N -1.427 118.258 119.950 -0.443 0.000 2.662 2463 F HA 0.685 5.210 4.527 -0.002 0.000 0.312 2463 F C 0.406 176.087 175.800 -0.197 0.000 1.113 2463 F CA -0.647 57.205 58.000 -0.247 0.000 0.951 2463 F CB 1.821 40.705 39.000 -0.194 0.000 1.344 2463 F HN 0.501 nan 8.300 nan 0.000 0.462 2464 S N -1.915 113.771 115.700 -0.024 0.000 2.684 2464 S HA 0.324 4.793 4.470 -0.001 0.000 0.268 2464 S C -0.467 174.192 174.600 0.099 0.000 1.075 2464 S CA -0.298 57.856 58.200 -0.077 0.000 1.184 2464 S CB -0.253 62.893 63.200 -0.091 0.000 1.129 2464 S HN 0.675 nan 8.310 nan 0.000 0.630 2465 E N 1.560 121.850 120.200 0.150 0.000 2.156 2465 E HA 0.627 4.976 4.350 -0.001 0.000 0.279 2465 E C -1.430 175.196 176.600 0.044 0.000 0.965 2465 E CA -0.634 55.813 56.400 0.078 0.000 0.789 2465 E CB 2.070 31.785 29.700 0.026 0.000 1.098 2465 E HN 0.188 nan 8.360 nan 0.000 0.397 2466 V N 4.510 124.398 119.914 -0.043 0.000 2.733 2466 V HA 0.397 4.516 4.120 -0.001 0.000 0.306 2466 V C -0.416 175.462 176.094 -0.359 0.000 1.084 2466 V CA -0.741 61.398 62.300 -0.269 0.000 0.905 2466 V CB 1.746 33.302 31.823 -0.444 0.000 1.010 2466 V HN 0.598 nan 8.190 nan 0.000 0.424 2467 I N 4.056 124.408 120.570 -0.364 0.000 2.377 2467 I HA 0.497 4.666 4.170 -0.001 0.000 0.293 2467 I C -1.107 174.815 176.117 -0.325 0.000 0.987 2467 I CA -0.255 60.910 61.300 -0.224 0.000 1.185 2467 I CB 1.486 39.421 38.000 -0.108 0.000 1.341 2467 I HN 0.455 nan 8.210 nan 0.000 0.455 2468 F N 5.754 125.706 119.950 0.004 0.000 2.361 2468 F HA 0.508 5.035 4.527 -0.001 0.000 0.364 2468 F C 0.645 176.445 175.800 0.001 0.000 1.117 2468 F CA -0.573 57.429 58.000 0.004 0.000 1.071 2468 F CB 0.750 39.757 39.000 0.012 0.000 1.188 2468 F HN 0.322 nan 8.300 nan 0.000 0.464 2469 R N 0.000 120.575 120.500 0.125 0.000 2.786 2469 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 2469 R CA 0.000 56.146 56.100 0.077 0.000 0.921 2469 R CB 0.000 30.320 30.300 0.033 0.000 0.687 2469 R HN 0.000 nan 8.270 nan 0.000 0.535