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_H DATA FIRST_RESID 2301 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 2301 T HA 0.000 nan 4.350 nan 0.000 0.000 2301 T C 0.000 174.690 174.700 -0.016 0.000 0.000 2301 T CA 0.000 62.094 62.100 -0.010 0.000 0.000 2301 T CB 0.000 68.863 68.868 -0.009 0.000 0.000 2302 P HA 0.303 nan 4.420 nan 0.000 0.271 2302 P C -0.647 176.632 177.300 -0.035 0.000 1.218 2302 P CA -0.222 62.865 63.100 -0.022 0.000 0.780 2302 P CB 0.540 32.231 31.700 -0.015 0.000 0.901 2303 D N 0.621 120.997 120.400 -0.040 0.000 2.449 2303 D HA -0.005 4.635 4.640 -0.000 0.000 0.236 2303 D C 0.951 177.214 176.300 -0.062 0.000 1.149 2303 D CA -0.058 53.908 54.000 -0.057 0.000 0.878 2303 D CB 0.517 41.285 40.800 -0.053 0.000 1.198 2303 D HN 0.395 nan 8.370 nan 0.000 0.446 2304 c N 1.767 120.315 118.600 -0.086 0.000 2.508 2304 c HA 0.376 4.946 4.570 -0.000 0.000 0.407 2304 c C -0.228 173.803 174.090 -0.098 0.000 1.494 2304 c CA 0.329 56.606 56.329 -0.088 0.000 2.531 2304 c CB 0.036 42.480 42.510 -0.110 0.000 2.480 2304 c HN 0.496 nan 8.230 nan 0.000 0.614 2305 V N 0.182 120.018 119.914 -0.130 0.000 2.971 2305 V HA 0.707 4.827 4.120 -0.000 0.000 0.309 2305 V C -0.841 175.173 176.094 -0.134 0.000 1.130 2305 V CA -0.137 62.089 62.300 -0.123 0.000 0.964 2305 V CB 1.135 32.873 31.823 -0.142 0.000 1.029 2305 V HN 0.330 nan 8.190 nan 0.000 0.427 2306 T N 1.726 116.216 114.554 -0.105 0.000 2.886 2306 T HA 0.956 5.306 4.350 -0.000 0.000 0.292 2306 T C 0.123 174.773 174.700 -0.083 0.000 1.012 2306 T CA 0.119 62.159 62.100 -0.099 0.000 0.982 2306 T CB 1.531 70.354 68.868 -0.075 0.000 1.018 2306 T HN 1.746 nan 8.240 nan 0.000 0.451 2307 G N 1.851 110.603 108.800 -0.080 0.000 2.317 2307 G HA2 0.380 4.340 3.960 -0.000 0.000 0.293 2307 G HA3 0.380 4.340 3.960 -0.000 0.000 0.293 2307 G C -1.923 172.945 174.900 -0.053 0.000 1.287 2307 G CA -0.944 44.120 45.100 -0.060 0.000 0.850 2307 G HN 0.607 nan 8.290 nan 0.000 0.515 2308 K N -0.324 120.054 120.400 -0.036 0.000 2.087 2308 K HA 0.569 4.889 4.320 -0.000 0.000 0.255 2308 K C -0.034 176.546 176.600 -0.033 0.000 0.988 2308 K CA -0.666 55.610 56.287 -0.018 0.000 0.915 2308 K CB 2.286 34.785 32.500 -0.001 0.000 1.043 2308 K HN 0.245 nan 8.250 nan 0.000 0.457 2309 V N 3.466 123.371 119.914 -0.015 0.000 2.485 2309 V HA -0.057 4.063 4.120 -0.000 0.000 0.287 2309 V C 1.307 177.382 176.094 -0.032 0.000 1.022 2309 V CA 0.458 62.737 62.300 -0.034 0.000 1.067 2309 V CB 0.189 32.025 31.823 0.022 0.000 0.967 2309 V HN 0.827 nan 8.190 nan 0.000 0.479 2310 E N 4.923 125.075 120.200 -0.079 0.000 2.250 2310 E HA 0.096 4.446 4.350 -0.000 0.000 0.192 2310 E C -0.074 176.593 176.600 0.112 0.000 0.986 2310 E CA 0.421 56.824 56.400 0.005 0.000 0.849 2310 E CB 0.276 29.998 29.700 0.038 0.000 0.797 2310 E HN 0.812 nan 8.360 nan 0.000 0.482 2311 Y N -0.759 119.540 120.300 -0.002 0.000 2.641 2311 Y HA 0.525 5.075 4.550 0.000 0.000 0.333 2311 Y C -0.991 174.886 175.900 -0.038 0.000 1.174 2311 Y CA -1.353 56.741 58.100 -0.010 0.000 1.057 2311 Y CB 0.972 39.420 38.460 -0.019 0.000 1.322 2311 Y HN -0.088 nan 8.280 nan 0.000 0.457 2312 T N -0.305 114.346 114.554 0.162 0.000 2.907 2312 T HA 0.703 5.053 4.350 -0.000 0.000 0.292 2312 T C -1.353 173.282 174.700 -0.108 0.000 1.043 2312 T CA -0.978 61.066 62.100 -0.093 0.000 1.003 2312 T CB 2.411 71.201 68.868 -0.131 0.000 1.084 2312 T HN 0.927 nan 8.240 nan 0.000 0.483 2313 K N 1.152 121.336 120.400 -0.361 0.000 2.482 2313 K HA 0.406 4.726 4.320 -0.000 0.000 0.251 2313 K C -1.955 174.496 176.600 -0.247 0.000 0.936 2313 K CA -0.899 55.286 56.287 -0.170 0.000 0.791 2313 K CB 2.155 34.644 32.500 -0.017 0.000 1.213 2313 K HN 0.757 nan 8.250 nan 0.000 0.428 2314 Y N 3.765 124.017 120.300 -0.080 0.000 2.327 2314 Y HA 0.292 4.842 4.550 -0.000 0.000 0.336 2314 Y C -0.375 175.552 175.900 0.045 0.000 1.035 2314 Y CA -0.071 58.083 58.100 0.089 0.000 1.165 2314 Y CB 0.801 39.347 38.460 0.145 0.000 1.181 2314 Y HN 0.591 nan 8.280 nan 0.000 0.494 2315 N N 3.743 122.304 118.700 -0.231 0.000 2.489 2315 N HA 0.046 4.786 4.740 -0.000 0.000 0.284 2315 N C 0.277 175.757 175.510 -0.050 0.000 1.158 2315 N CA -0.351 52.640 53.050 -0.098 0.000 0.965 2315 N CB 1.337 39.757 38.487 -0.112 0.000 1.195 2315 N HN 0.796 nan 8.380 nan 0.000 0.506 2316 D N -0.250 120.158 120.400 0.012 0.000 2.265 2316 D HA -0.154 4.486 4.640 -0.000 0.000 0.208 2316 D C 0.214 176.541 176.300 0.045 0.000 0.977 2316 D CA 1.086 55.116 54.000 0.050 0.000 0.871 2316 D CB 0.140 40.959 40.800 0.032 0.000 0.925 2316 D HN 0.549 nan 8.370 nan 0.000 0.485 2317 D N -1.182 119.223 120.400 0.007 0.000 2.427 2317 D HA 0.010 4.650 4.640 -0.000 0.000 0.224 2317 D C -0.123 176.217 176.300 0.066 0.000 1.157 2317 D CA -0.089 53.934 54.000 0.038 0.000 0.828 2317 D CB -0.175 40.634 40.800 0.015 0.000 0.974 2317 D HN 0.028 nan 8.370 nan 0.000 0.498 2318 D N 0.149 120.531 120.400 -0.030 0.000 3.059 2318 D HA -0.165 4.475 4.640 -0.000 0.000 0.220 2318 D C 0.194 176.419 176.300 -0.125 0.000 1.169 2318 D CA 1.456 55.358 54.000 -0.164 0.000 0.902 2318 D CB -2.035 38.849 40.800 0.140 0.000 1.116 2318 D HN 0.584 nan 8.370 nan 0.000 0.417 2319 T N -2.554 111.959 114.554 -0.067 0.000 2.824 2319 T HA 0.586 4.936 4.350 -0.000 0.000 0.277 2319 T C -0.075 174.635 174.700 0.016 0.000 0.975 2319 T CA -0.775 61.376 62.100 0.085 0.000 0.966 2319 T CB 1.797 70.776 68.868 0.185 0.000 1.054 2319 T HN 0.041 nan 8.240 nan 0.000 0.533 2320 F N 0.306 120.239 119.950 -0.028 0.000 2.539 2320 F HA 0.518 5.045 4.527 0.000 0.000 0.318 2320 F C -0.177 175.700 175.800 0.129 0.000 1.135 2320 F CA -0.524 57.468 58.000 -0.015 0.000 0.915 2320 F CB 2.039 41.043 39.000 0.006 0.000 1.176 2320 F HN 0.723 nan 8.300 nan 0.000 0.440 2321 T N 4.878 119.362 114.554 -0.117 0.000 2.907 2321 T HA 0.659 5.009 4.350 -0.000 0.000 0.284 2321 T C -1.185 173.444 174.700 -0.118 0.000 1.004 2321 T CA -0.495 61.613 62.100 0.013 0.000 1.063 2321 T CB 1.756 70.647 68.868 0.038 0.000 0.992 2321 T HN 0.425 nan 8.240 nan 0.000 0.483 2322 V N 2.247 122.165 119.914 0.007 0.000 2.925 2322 V HA 0.696 4.816 4.120 -0.000 0.000 0.311 2322 V C -1.136 174.804 176.094 -0.257 0.000 1.104 2322 V CA -0.919 61.320 62.300 -0.102 0.000 0.954 2322 V CB 2.377 34.242 31.823 0.070 0.000 1.022 2322 V HN 0.789 nan 8.190 nan 0.000 0.427 2323 K N 3.933 124.039 120.400 -0.489 0.000 2.394 2323 K HA 0.761 5.081 4.320 -0.000 0.000 0.260 2323 K C -1.875 174.522 176.600 -0.339 0.000 0.967 2323 K CA -0.287 55.689 56.287 -0.519 0.000 0.855 2323 K CB 1.697 33.574 32.500 -1.039 0.000 1.101 2323 K HN 0.409 nan 8.250 nan 0.000 0.433 2324 V N 4.548 124.319 119.914 -0.238 0.000 2.577 2324 V HA 0.698 4.818 4.120 -0.000 0.000 0.303 2324 V C 0.736 176.744 176.094 -0.144 0.000 1.042 2324 V CA 0.155 62.346 62.300 -0.182 0.000 0.872 2324 V CB 0.939 32.640 31.823 -0.204 0.000 0.998 2324 V HN 1.060 nan 8.190 nan 0.000 0.423 2325 G N 4.611 113.348 108.800 -0.105 0.000 2.561 2325 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.289 2325 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.289 2325 G C 0.412 175.272 174.900 -0.065 0.000 1.169 2325 G CA 0.627 45.680 45.100 -0.077 0.000 0.980 2325 G HN 1.005 nan 8.290 nan 0.000 0.550 2326 D N 0.511 120.878 120.400 -0.055 0.000 2.431 2326 D HA 0.223 4.863 4.640 -0.000 0.000 0.213 2326 D C 0.283 176.564 176.300 -0.032 0.000 1.130 2326 D CA 0.215 54.195 54.000 -0.033 0.000 0.834 2326 D CB 0.366 41.156 40.800 -0.018 0.000 0.985 2326 D HN 0.321 nan 8.370 nan 0.000 0.504 2327 K N 0.980 121.343 120.400 -0.061 0.000 2.207 2327 K HA 0.381 4.701 4.320 -0.000 0.000 0.255 2327 K C -0.552 176.001 176.600 -0.078 0.000 0.941 2327 K CA -0.516 55.738 56.287 -0.055 0.000 0.825 2327 K CB 2.614 35.069 32.500 -0.075 0.000 1.119 2327 K HN 0.081 nan 8.250 nan 0.000 0.430 2328 E N 3.553 123.735 120.200 -0.030 0.000 2.129 2328 E HA 0.392 4.742 4.350 -0.000 0.000 0.268 2328 E C -1.002 175.622 176.600 0.040 0.000 0.900 2328 E CA -0.410 55.978 56.400 -0.021 0.000 0.755 2328 E CB 0.732 30.457 29.700 0.043 0.000 1.117 2328 E HN 0.381 nan 8.360 nan 0.000 0.410 2329 L N 3.982 125.242 121.223 0.062 0.000 2.309 2329 L HA 0.640 4.980 4.340 -0.000 0.000 0.261 2329 L C -0.632 176.472 176.870 0.390 0.000 1.021 2329 L CA -1.228 53.722 54.840 0.184 0.000 0.823 2329 L CB 1.344 43.430 42.059 0.045 0.000 1.366 2329 L HN 0.517 nan 8.230 nan 0.000 0.423 2330 F N -1.374 118.729 119.950 0.254 0.000 2.593 2330 F HA 0.865 5.393 4.527 0.000 0.000 0.320 2330 F C -0.511 175.212 175.800 -0.129 0.000 1.060 2330 F CA -0.738 57.341 58.000 0.133 0.000 0.940 2330 F CB 1.936 40.962 39.000 0.044 0.000 1.268 2330 F HN 0.341 nan 8.300 nan 0.000 0.475 2331 T N 0.818 115.142 114.554 -0.383 0.000 2.906 2331 T HA 0.328 4.678 4.350 -0.000 0.000 0.295 2331 T C -0.149 174.491 174.700 -0.101 0.000 1.061 2331 T CA -0.542 61.133 62.100 -0.707 0.000 1.000 2331 T CB 1.123 69.354 68.868 -1.061 0.000 1.103 2331 T HN 0.908 nan 8.240 nan 0.000 0.486 2332 N N 2.216 120.864 118.700 -0.087 0.000 2.236 2332 N HA 0.062 4.802 4.740 -0.000 0.000 0.196 2332 N C -0.163 175.393 175.510 0.077 0.000 1.114 2332 N CA -0.352 52.764 53.050 0.110 0.000 0.859 2332 N CB 0.181 38.742 38.487 0.123 0.000 0.982 2332 N HN 0.297 nan 8.380 nan 0.000 0.493 2333 R N 0.875 121.370 120.500 -0.008 0.000 2.288 2333 R HA 0.056 4.396 4.340 -0.000 0.000 0.330 2333 R C 0.263 176.671 176.300 0.179 0.000 1.069 2333 R CA -0.474 55.638 56.100 0.020 0.000 0.941 2333 R CB -0.265 30.010 30.300 -0.041 0.000 0.998 2333 R HN 0.235 nan 8.270 nan 0.000 0.452 2334 W N 1.846 123.117 121.300 -0.049 0.000 2.374 2334 W HA -0.096 4.564 4.660 -0.000 0.000 0.288 2334 W C 1.316 177.794 176.519 -0.068 0.000 1.218 2334 W CA 0.347 57.662 57.345 -0.049 0.000 1.245 2334 W CB -0.573 28.878 29.460 -0.015 0.000 1.126 2334 W HN 0.504 nan 8.180 nan 0.000 0.545 2335 N N 0.125 118.919 118.700 0.157 0.000 2.272 2335 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 2335 N C 1.743 177.274 175.510 0.035 0.000 1.014 2335 N CA 1.117 54.211 53.050 0.074 0.000 0.870 2335 N CB -0.851 37.668 38.487 0.055 0.000 0.975 2335 N HN 0.196 nan 8.380 nan 0.000 0.433 2336 L N 0.771 122.016 121.223 0.038 0.000 2.478 2336 L HA -0.055 4.285 4.340 -0.000 0.000 0.223 2336 L C 2.083 178.909 176.870 -0.074 0.000 1.140 2336 L CA 0.420 55.293 54.840 0.055 0.000 0.842 2336 L CB -0.148 41.970 42.059 0.098 0.000 0.953 2336 L HN 0.196 nan 8.230 nan 0.000 0.452 2337 Q N -0.290 119.342 119.800 -0.279 0.000 2.020 2337 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 2337 Q C 2.417 178.157 176.000 -0.433 0.000 0.982 2337 Q CA 2.079 57.429 55.803 -0.755 0.000 0.838 2337 Q CB -0.164 28.126 28.738 -0.746 0.000 0.899 2337 Q HN 0.574 nan 8.270 nan 0.000 0.423 2338 S N 0.602 116.178 115.700 -0.206 0.000 2.428 2338 S HA -0.020 4.450 4.470 -0.000 0.000 0.230 2338 S C 2.004 176.567 174.600 -0.061 0.000 1.014 2338 S CA 0.467 58.605 58.200 -0.104 0.000 0.957 2338 S CB -0.381 62.772 63.200 -0.078 0.000 0.784 2338 S HN 0.221 nan 8.310 nan 0.000 0.499 2339 L N 0.720 121.906 121.223 -0.062 0.000 2.017 2339 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 2339 L C 2.611 179.510 176.870 0.049 0.000 1.073 2339 L CA 1.278 56.056 54.840 -0.105 0.000 0.745 2339 L CB -0.740 41.246 42.059 -0.122 0.000 0.894 2339 L HN 0.306 nan 8.230 nan 0.000 0.432 2340 L N -0.674 120.681 121.223 0.221 0.000 2.093 2340 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 2340 L C 2.536 179.573 176.870 0.278 0.000 1.085 2340 L CA 0.733 55.787 54.840 0.356 0.000 0.755 2340 L CB -0.350 41.983 42.059 0.457 0.000 0.904 2340 L HN 0.224 nan 8.230 nan 0.000 0.435 2341 L N -0.892 120.467 121.223 0.226 0.000 2.141 2341 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 2341 L C 2.552 179.493 176.870 0.117 0.000 1.094 2341 L CA 1.485 56.449 54.840 0.206 0.000 0.763 2341 L CB -0.256 41.916 42.059 0.189 0.000 0.908 2341 L HN 0.089 nan 8.230 nan 0.000 0.437 2342 S N -0.260 115.478 115.700 0.062 0.000 2.368 2342 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 2342 S C 2.116 176.746 174.600 0.049 0.000 1.029 2342 S CA 1.029 59.244 58.200 0.026 0.000 0.988 2342 S CB -0.556 62.623 63.200 -0.035 0.000 0.838 2342 S HN 0.642 nan 8.310 nan 0.000 0.462 2343 A N 1.330 124.205 122.820 0.093 0.000 1.902 2343 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 2343 A C 2.128 179.787 177.584 0.125 0.000 1.181 2343 A CA 1.733 53.862 52.037 0.153 0.000 0.623 2343 A CB -0.685 18.513 19.000 0.331 0.000 0.818 2343 A HN 0.560 nan 8.150 nan 0.000 0.443 2344 Q N -0.354 119.524 119.800 0.130 0.000 2.020 2344 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 2344 Q C 2.032 178.080 176.000 0.079 0.000 0.982 2344 Q CA 1.751 57.616 55.803 0.104 0.000 0.838 2344 Q CB -0.255 28.557 28.738 0.124 0.000 0.899 2344 Q HN 0.683 nan 8.270 nan 0.000 0.423 2345 I N 0.787 121.402 120.570 0.075 0.000 2.151 2345 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 2345 I C 2.244 178.387 176.117 0.044 0.000 1.080 2345 I CA 1.801 63.134 61.300 0.055 0.000 1.339 2345 I CB -0.367 37.661 38.000 0.047 0.000 1.039 2345 I HN 0.422 nan 8.210 nan 0.000 0.409 2346 T N -1.875 112.705 114.554 0.043 0.000 3.169 2346 T HA 0.285 4.635 4.350 -0.000 0.000 0.250 2346 T C 1.341 176.064 174.700 0.038 0.000 1.111 2346 T CA 0.287 62.408 62.100 0.034 0.000 1.010 2346 T CB 0.124 69.008 68.868 0.026 0.000 0.984 2346 T HN 0.572 nan 8.240 nan 0.000 0.537 2347 G N 1.904 110.732 108.800 0.046 0.000 2.221 2347 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.265 2347 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.265 2347 G C 0.012 174.940 174.900 0.046 0.000 1.041 2347 G CA 0.287 45.412 45.100 0.042 0.000 0.807 2347 G HN 0.605 nan 8.290 nan 0.000 0.502 2348 M N 0.204 119.845 119.600 0.067 0.000 2.226 2348 M HA 0.326 4.806 4.480 -0.000 0.000 0.324 2348 M C 0.759 177.096 176.300 0.063 0.000 1.112 2348 M CA 0.453 55.801 55.300 0.081 0.000 1.176 2348 M CB 0.525 33.209 32.600 0.140 0.000 1.430 2348 M HN 0.116 nan 8.290 nan 0.000 0.462 2349 T N 2.166 116.747 114.554 0.046 0.000 2.767 2349 T HA 0.514 4.864 4.350 -0.000 0.000 0.288 2349 T C -0.382 174.311 174.700 -0.011 0.000 0.963 2349 T CA -0.800 61.305 62.100 0.008 0.000 1.019 2349 T CB 0.672 69.540 68.868 -0.000 0.000 0.923 2349 T HN 0.534 nan 8.240 nan 0.000 0.468 2350 V N 1.116 120.989 119.914 -0.068 0.000 2.815 2350 V HA 0.857 4.977 4.120 -0.000 0.000 0.314 2350 V C -0.261 175.721 176.094 -0.187 0.000 1.064 2350 V CA -0.723 61.475 62.300 -0.170 0.000 0.952 2350 V CB 2.045 33.724 31.823 -0.239 0.000 1.020 2350 V HN 0.765 nan 8.190 nan 0.000 0.439 2351 T N 5.070 119.489 114.554 -0.224 0.000 2.786 2351 T HA 0.641 4.991 4.350 -0.000 0.000 0.283 2351 T C -0.297 174.254 174.700 -0.250 0.000 0.992 2351 T CA -0.070 61.914 62.100 -0.193 0.000 0.954 2351 T CB 0.903 69.691 68.868 -0.135 0.000 0.934 2351 T HN 0.642 nan 8.240 nan 0.000 0.440 2352 I N 3.444 123.847 120.570 -0.279 0.000 2.353 2352 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 2352 I C 0.264 176.258 176.117 -0.204 0.000 0.992 2352 I CA -0.719 60.382 61.300 -0.332 0.000 1.268 2352 I CB 1.237 38.885 38.000 -0.587 0.000 1.387 2352 I HN 0.315 nan 8.210 nan 0.000 0.478 2353 K N 4.274 124.597 120.400 -0.128 0.000 2.265 2353 K HA 0.604 4.924 4.320 -0.000 0.000 0.267 2353 K C -0.523 176.056 176.600 -0.036 0.000 0.994 2353 K CA -0.399 55.845 56.287 -0.072 0.000 0.860 2353 K CB 1.874 34.346 32.500 -0.046 0.000 1.099 2353 K HN 0.535 nan 8.250 nan 0.000 0.448 2354 T N 1.156 115.686 114.554 -0.040 0.000 2.957 2354 T HA 0.181 4.531 4.350 -0.000 0.000 0.336 2354 T C -0.311 174.374 174.700 -0.024 0.000 1.462 2354 T CA -0.701 61.386 62.100 -0.021 0.000 1.073 2354 T CB 1.056 69.915 68.868 -0.016 0.000 1.319 2354 T HN 0.638 nan 8.240 nan 0.000 0.485 2355 N N 1.358 120.053 118.700 -0.009 0.000 2.446 2355 N HA 0.230 4.970 4.740 -0.000 0.000 0.179 2355 N C 0.879 176.403 175.510 0.022 0.000 1.054 2355 N CA 0.421 53.476 53.050 0.008 0.000 0.905 2355 N CB 0.269 38.768 38.487 0.019 0.000 0.973 2355 N HN 0.595 nan 8.380 nan 0.000 0.448 2356 A N 0.495 123.305 122.820 -0.017 0.000 3.260 2356 A HA 0.183 4.503 4.320 -0.000 0.000 0.268 2356 A C 0.013 177.435 177.584 -0.271 0.000 1.491 2356 A CA -0.390 51.601 52.037 -0.075 0.000 1.181 2356 A CB -0.624 18.311 19.000 -0.108 0.000 1.137 2356 A HN 0.400 nan 8.150 nan 0.000 0.642 2357 c N 2.888 121.440 118.600 -0.079 0.000 2.896 2357 c HA 0.526 5.096 4.570 -0.000 0.000 0.499 2357 c C 0.272 174.357 174.090 -0.009 0.000 1.022 2357 c CA -0.167 56.113 56.329 -0.082 0.000 1.127 2357 c CB -2.648 39.844 42.510 -0.030 0.000 1.452 2357 c HN 0.840 nan 8.230 nan 0.000 0.580 2358 H N 0.409 119.491 119.070 0.020 0.000 2.990 2358 H HA 0.466 5.022 4.556 0.000 0.000 0.336 2358 H C -0.765 174.587 175.328 0.041 0.000 1.306 2358 H CA -0.971 55.091 56.048 0.024 0.000 1.118 2358 H CB -0.065 29.715 29.762 0.030 0.000 1.856 2358 H HN 0.138 nan 8.280 nan 0.000 0.538 2359 N N 0.291 119.103 118.700 0.185 0.000 2.454 2359 N HA 0.282 5.022 4.740 -0.000 0.000 0.260 2359 N C 1.135 176.773 175.510 0.213 0.000 1.218 2359 N CA 1.867 55.000 53.050 0.139 0.000 0.904 2359 N CB 0.983 39.538 38.487 0.113 0.000 1.065 2359 N HN 1.096 nan 8.380 nan 0.000 0.462 2360 G N 0.807 109.707 108.800 0.167 0.000 2.175 2360 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 2360 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 2360 G C 0.538 175.608 174.900 0.282 0.000 0.982 2360 G CA 0.036 45.267 45.100 0.218 0.000 0.641 2360 G HN 0.860 nan 8.290 nan 0.000 0.527 2361 G N 0.212 109.031 108.800 0.033 0.000 2.569 2361 G HA2 0.638 4.598 3.960 -0.000 0.000 0.249 2361 G HA3 0.638 4.598 3.960 -0.000 0.000 0.249 2361 G C 0.648 175.565 174.900 0.027 0.000 1.216 2361 G CA 0.566 45.581 45.100 -0.141 0.000 0.845 2361 G HN 1.214 nan 8.290 nan 0.000 0.568 2362 G N -0.859 107.849 108.800 -0.153 0.000 2.462 2362 G HA2 0.759 4.719 3.960 -0.000 0.000 0.319 2362 G HA3 0.759 4.719 3.960 -0.000 0.000 0.319 2362 G C -0.869 173.865 174.900 -0.276 0.000 1.171 2362 G CA -0.619 44.049 45.100 -0.720 0.000 0.920 2362 G HN 1.009 nan 8.290 nan 0.000 0.499 2363 F N -1.740 117.934 119.950 -0.461 0.000 2.711 2363 F HA 0.709 5.236 4.527 -0.000 0.000 0.313 2363 F C 0.440 176.118 175.800 -0.203 0.000 1.141 2363 F CA -0.568 57.279 58.000 -0.256 0.000 0.941 2363 F CB 1.758 40.639 39.000 -0.199 0.000 1.349 2363 F HN 0.554 nan 8.300 nan 0.000 0.464 2364 S N -2.172 113.506 115.700 -0.038 0.000 2.617 2364 S HA 0.311 4.781 4.470 -0.000 0.000 0.278 2364 S C -0.506 174.148 174.600 0.089 0.000 1.082 2364 S CA -0.272 57.870 58.200 -0.097 0.000 1.228 2364 S CB -0.274 62.864 63.200 -0.103 0.000 1.130 2364 S HN 0.662 nan 8.310 nan 0.000 0.621 2365 E N 1.655 121.941 120.200 0.144 0.000 2.174 2365 E HA 0.618 4.968 4.350 -0.000 0.000 0.282 2365 E C -1.404 175.229 176.600 0.054 0.000 0.992 2365 E CA -0.603 55.845 56.400 0.079 0.000 0.803 2365 E CB 2.055 31.772 29.700 0.028 0.000 1.090 2365 E HN 0.207 nan 8.360 nan 0.000 0.396 2366 V N 4.580 124.474 119.914 -0.032 0.000 2.760 2366 V HA 0.416 4.536 4.120 -0.000 0.000 0.309 2366 V C -0.314 175.577 176.094 -0.339 0.000 1.077 2366 V CA -0.768 61.378 62.300 -0.257 0.000 0.910 2366 V CB 1.759 33.332 31.823 -0.417 0.000 1.008 2366 V HN 0.594 nan 8.190 nan 0.000 0.424 2367 I N 4.027 124.387 120.570 -0.351 0.000 2.377 2367 I HA 0.489 4.659 4.170 -0.000 0.000 0.293 2367 I C -1.094 174.824 176.117 -0.333 0.000 0.987 2367 I CA -0.225 60.940 61.300 -0.225 0.000 1.185 2367 I CB 1.416 39.350 38.000 -0.109 0.000 1.341 2367 I HN 0.445 nan 8.210 nan 0.000 0.455 2368 F N 6.167 126.120 119.950 0.006 0.000 2.388 2368 F HA 0.555 5.082 4.527 0.000 0.000 0.358 2368 F C 0.544 176.346 175.800 0.002 0.000 1.122 2368 F CA -0.608 57.396 58.000 0.006 0.000 1.056 2368 F CB 0.916 39.924 39.000 0.014 0.000 1.155 2368 F HN 0.420 nan 8.300 nan 0.000 0.461 2369 R N 0.000 120.580 120.500 0.134 0.000 2.786 2369 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 2369 R CA 0.000 56.152 56.100 0.086 0.000 0.921 2369 R CB 0.000 30.326 30.300 0.044 0.000 0.687 2369 R HN 0.000 nan 8.270 nan 0.000 0.535