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_M DATA FIRST_RESID 3301 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 3301 T HA 0.000 nan 4.350 nan 0.000 0.000 3301 T C 0.000 174.690 174.700 -0.016 0.000 0.000 3301 T CA 0.000 62.094 62.100 -0.010 0.000 0.000 3301 T CB 0.000 68.863 68.868 -0.009 0.000 0.000 3302 P HA 0.293 nan 4.420 nan 0.000 0.269 3302 P C -0.664 176.615 177.300 -0.035 0.000 1.209 3302 P CA -0.210 62.877 63.100 -0.022 0.000 0.776 3302 P CB 0.556 32.246 31.700 -0.015 0.000 0.876 3303 D N 0.552 120.927 120.400 -0.041 0.000 2.423 3303 D HA 0.012 4.652 4.640 -0.000 0.000 0.238 3303 D C 0.919 177.182 176.300 -0.063 0.000 1.142 3303 D CA -0.099 53.866 54.000 -0.058 0.000 0.884 3303 D CB 0.564 41.331 40.800 -0.054 0.000 1.199 3303 D HN 0.407 nan 8.370 nan 0.000 0.438 3304 c N 1.479 120.026 118.600 -0.088 0.000 2.638 3304 c HA 0.371 4.941 4.570 -0.000 0.000 0.470 3304 c C -0.280 173.751 174.090 -0.098 0.000 1.382 3304 c CA 0.315 56.591 56.329 -0.088 0.000 2.604 3304 c CB 0.042 42.487 42.510 -0.110 0.000 2.937 3304 c HN 0.492 nan 8.230 nan 0.000 0.556 3305 V N 0.227 120.062 119.914 -0.131 0.000 3.049 3305 V HA 0.732 4.852 4.120 -0.000 0.000 0.309 3305 V C -0.827 175.188 176.094 -0.132 0.000 1.148 3305 V CA -0.137 62.089 62.300 -0.123 0.000 0.990 3305 V CB 1.164 32.903 31.823 -0.140 0.000 1.039 3305 V HN 0.334 nan 8.190 nan 0.000 0.430 3306 T N 1.460 115.951 114.554 -0.104 0.000 2.886 3306 T HA 0.950 5.300 4.350 -0.000 0.000 0.292 3306 T C 0.100 174.751 174.700 -0.082 0.000 1.012 3306 T CA 0.120 62.161 62.100 -0.098 0.000 0.982 3306 T CB 1.534 70.357 68.868 -0.074 0.000 1.018 3306 T HN 1.747 nan 8.240 nan 0.000 0.451 3307 G N 1.850 110.603 108.800 -0.079 0.000 2.327 3307 G HA2 0.377 4.337 3.960 -0.000 0.000 0.291 3307 G HA3 0.377 4.337 3.960 -0.000 0.000 0.291 3307 G C -1.957 172.912 174.900 -0.051 0.000 1.290 3307 G CA -0.939 44.126 45.100 -0.058 0.000 0.857 3307 G HN 0.608 nan 8.290 nan 0.000 0.520 3308 K N -0.278 120.101 120.400 -0.035 0.000 2.098 3308 K HA 0.582 4.902 4.320 -0.000 0.000 0.261 3308 K C -0.085 176.495 176.600 -0.033 0.000 0.987 3308 K CA -0.660 55.616 56.287 -0.018 0.000 0.916 3308 K CB 2.364 34.862 32.500 -0.002 0.000 1.039 3308 K HN 0.251 nan 8.250 nan 0.000 0.455 3309 V N 2.684 122.588 119.914 -0.016 0.000 2.521 3309 V HA -0.048 4.072 4.120 -0.000 0.000 0.286 3309 V C 1.572 177.648 176.094 -0.030 0.000 1.034 3309 V CA 0.506 62.785 62.300 -0.035 0.000 1.045 3309 V CB 0.804 32.640 31.823 0.022 0.000 0.974 3309 V HN 0.887 nan 8.190 nan 0.000 0.480 3310 E N 4.200 124.345 120.200 -0.091 0.000 2.099 3310 E HA 0.049 4.399 4.350 -0.000 0.000 0.191 3310 E C -0.248 176.388 176.600 0.060 0.000 0.962 3310 E CA 0.549 56.932 56.400 -0.028 0.000 0.826 3310 E CB 0.518 30.185 29.700 -0.055 0.000 0.788 3310 E HN 0.807 nan 8.360 nan 0.000 0.461 3311 Y N -1.407 118.894 120.300 0.002 0.000 2.638 3311 Y HA 0.503 5.052 4.550 -0.000 0.000 0.335 3311 Y C -0.796 175.088 175.900 -0.027 0.000 1.155 3311 Y CA -1.125 56.973 58.100 -0.004 0.000 1.046 3311 Y CB 0.958 39.410 38.460 -0.013 0.000 1.303 3311 Y HN -0.154 nan 8.280 nan 0.000 0.460 3312 T N -0.538 114.108 114.554 0.153 0.000 2.924 3312 T HA 0.682 5.032 4.350 -0.000 0.000 0.291 3312 T C -1.248 173.407 174.700 -0.076 0.000 1.045 3312 T CA -0.980 61.077 62.100 -0.072 0.000 1.015 3312 T CB 2.337 71.160 68.868 -0.073 0.000 1.103 3312 T HN 0.913 nan 8.240 nan 0.000 0.496 3313 K N 1.035 121.245 120.400 -0.317 0.000 2.468 3313 K HA 0.413 4.733 4.320 -0.000 0.000 0.252 3313 K C -1.942 174.498 176.600 -0.267 0.000 0.932 3313 K CA -0.934 55.255 56.287 -0.163 0.000 0.794 3313 K CB 2.162 34.653 32.500 -0.015 0.000 1.241 3313 K HN 0.756 nan 8.250 nan 0.000 0.428 3314 Y N 3.662 123.908 120.300 -0.090 0.000 2.327 3314 Y HA 0.297 4.847 4.550 0.000 0.000 0.336 3314 Y C -0.420 175.498 175.900 0.030 0.000 1.035 3314 Y CA -0.114 58.026 58.100 0.067 0.000 1.165 3314 Y CB 0.817 39.352 38.460 0.124 0.000 1.181 3314 Y HN 0.597 nan 8.280 nan 0.000 0.494 3315 N N 3.716 122.270 118.700 -0.244 0.000 2.472 3315 N HA 0.048 4.788 4.740 -0.000 0.000 0.289 3315 N C 0.312 175.792 175.510 -0.050 0.000 1.156 3315 N CA -0.356 52.632 53.050 -0.103 0.000 0.940 3315 N CB 1.333 39.748 38.487 -0.120 0.000 1.200 3315 N HN 0.799 nan 8.380 nan 0.000 0.511 3316 D N -0.221 120.186 120.400 0.011 0.000 2.265 3316 D HA -0.162 4.478 4.640 -0.000 0.000 0.208 3316 D C 0.207 176.533 176.300 0.043 0.000 0.977 3316 D CA 1.154 55.183 54.000 0.049 0.000 0.871 3316 D CB 0.132 40.949 40.800 0.030 0.000 0.925 3316 D HN 0.559 nan 8.370 nan 0.000 0.485 3317 D N -1.231 119.172 120.400 0.005 0.000 2.427 3317 D HA 0.016 4.656 4.640 -0.000 0.000 0.224 3317 D C -0.106 176.230 176.300 0.059 0.000 1.157 3317 D CA -0.093 53.930 54.000 0.037 0.000 0.828 3317 D CB -0.159 40.649 40.800 0.015 0.000 0.974 3317 D HN 0.036 nan 8.370 nan 0.000 0.498 3318 D N 0.089 120.467 120.400 -0.037 0.000 3.059 3318 D HA -0.170 4.469 4.640 -0.000 0.000 0.220 3318 D C 0.265 176.474 176.300 -0.152 0.000 1.169 3318 D CA 1.486 55.380 54.000 -0.177 0.000 0.902 3318 D CB -2.001 38.867 40.800 0.113 0.000 1.116 3318 D HN 0.591 nan 8.370 nan 0.000 0.417 3319 T N -2.477 112.030 114.554 -0.078 0.000 2.824 3319 T HA 0.560 4.910 4.350 -0.000 0.000 0.277 3319 T C -0.061 174.631 174.700 -0.013 0.000 0.975 3319 T CA -0.743 61.392 62.100 0.059 0.000 0.966 3319 T CB 1.730 70.696 68.868 0.163 0.000 1.054 3319 T HN 0.047 nan 8.240 nan 0.000 0.533 3320 F N 0.266 120.187 119.950 -0.049 0.000 2.539 3320 F HA 0.522 5.049 4.527 -0.000 0.000 0.318 3320 F C -0.229 175.636 175.800 0.109 0.000 1.135 3320 F CA -0.517 57.462 58.000 -0.036 0.000 0.915 3320 F CB 2.043 41.034 39.000 -0.014 0.000 1.176 3320 F HN 0.738 nan 8.300 nan 0.000 0.440 3321 T N 4.872 119.318 114.554 -0.179 0.000 2.929 3321 T HA 0.682 5.032 4.350 -0.000 0.000 0.284 3321 T C -1.237 173.387 174.700 -0.127 0.000 1.014 3321 T CA -0.537 61.554 62.100 -0.015 0.000 1.051 3321 T CB 1.809 70.694 68.868 0.028 0.000 1.028 3321 T HN 0.438 nan 8.240 nan 0.000 0.485 3322 V N 2.112 122.028 119.914 0.003 0.000 2.925 3322 V HA 0.710 4.830 4.120 -0.000 0.000 0.311 3322 V C -1.261 174.689 176.094 -0.240 0.000 1.104 3322 V CA -0.914 61.332 62.300 -0.091 0.000 0.954 3322 V CB 2.395 34.270 31.823 0.086 0.000 1.022 3322 V HN 0.801 nan 8.190 nan 0.000 0.427 3323 K N 3.981 124.101 120.400 -0.466 0.000 2.450 3323 K HA 0.782 5.102 4.320 -0.000 0.000 0.257 3323 K C -1.940 174.464 176.600 -0.327 0.000 0.953 3323 K CA -0.303 55.685 56.287 -0.498 0.000 0.844 3323 K CB 1.784 33.694 32.500 -0.983 0.000 1.103 3323 K HN 0.417 nan 8.250 nan 0.000 0.429 3324 V N 4.416 124.194 119.914 -0.228 0.000 2.638 3324 V HA 0.694 4.814 4.120 -0.000 0.000 0.306 3324 V C 0.755 176.766 176.094 -0.137 0.000 1.052 3324 V CA 0.134 62.329 62.300 -0.175 0.000 0.885 3324 V CB 1.031 32.736 31.823 -0.197 0.000 0.999 3324 V HN 1.059 nan 8.190 nan 0.000 0.424 3325 G N 4.440 113.180 108.800 -0.100 0.000 2.591 3325 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.298 3325 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.298 3325 G C 0.435 175.298 174.900 -0.062 0.000 1.195 3325 G CA 0.699 45.755 45.100 -0.073 0.000 0.989 3325 G HN 1.036 nan 8.290 nan 0.000 0.551 3326 D N 0.479 120.848 120.400 -0.052 0.000 2.431 3326 D HA 0.216 4.856 4.640 -0.000 0.000 0.213 3326 D C 0.285 176.567 176.300 -0.029 0.000 1.130 3326 D CA 0.185 54.167 54.000 -0.030 0.000 0.834 3326 D CB 0.348 41.139 40.800 -0.015 0.000 0.985 3326 D HN 0.327 nan 8.370 nan 0.000 0.504 3327 K N 0.991 121.357 120.400 -0.057 0.000 2.207 3327 K HA 0.374 4.694 4.320 -0.000 0.000 0.255 3327 K C -0.508 176.051 176.600 -0.070 0.000 0.941 3327 K CA -0.508 55.749 56.287 -0.049 0.000 0.825 3327 K CB 2.588 35.046 32.500 -0.070 0.000 1.119 3327 K HN 0.083 nan 8.250 nan 0.000 0.430 3328 E N 3.495 123.682 120.200 -0.022 0.000 2.133 3328 E HA 0.381 4.731 4.350 -0.000 0.000 0.274 3328 E C -0.950 175.676 176.600 0.044 0.000 0.930 3328 E CA -0.400 55.992 56.400 -0.013 0.000 0.770 3328 E CB 0.720 30.449 29.700 0.048 0.000 1.104 3328 E HN 0.374 nan 8.360 nan 0.000 0.403 3329 L N 3.846 125.111 121.223 0.070 0.000 2.283 3329 L HA 0.642 4.982 4.340 -0.000 0.000 0.259 3329 L C -0.584 176.513 176.870 0.378 0.000 1.027 3329 L CA -1.198 53.756 54.840 0.190 0.000 0.828 3329 L CB 1.262 43.365 42.059 0.074 0.000 1.380 3329 L HN 0.513 nan 8.230 nan 0.000 0.425 3330 F N -1.602 118.487 119.950 0.231 0.000 2.620 3330 F HA 0.875 5.402 4.527 -0.000 0.000 0.320 3330 F C -0.508 175.188 175.800 -0.175 0.000 1.069 3330 F CA -0.780 57.283 58.000 0.106 0.000 0.953 3330 F CB 1.907 40.924 39.000 0.028 0.000 1.322 3330 F HN 0.340 nan 8.300 nan 0.000 0.479 3331 T N 0.574 114.872 114.554 -0.427 0.000 2.909 3331 T HA 0.321 4.670 4.350 -0.000 0.000 0.299 3331 T C -0.204 174.431 174.700 -0.108 0.000 1.073 3331 T CA -0.553 61.120 62.100 -0.711 0.000 0.999 3331 T CB 1.115 69.371 68.868 -1.020 0.000 1.098 3331 T HN 0.907 nan 8.240 nan 0.000 0.477 3332 N N 2.265 120.914 118.700 -0.085 0.000 2.236 3332 N HA 0.058 4.798 4.740 -0.000 0.000 0.196 3332 N C -0.151 175.418 175.510 0.099 0.000 1.114 3332 N CA -0.343 52.776 53.050 0.114 0.000 0.859 3332 N CB 0.165 38.727 38.487 0.125 0.000 0.982 3332 N HN 0.292 nan 8.380 nan 0.000 0.493 3333 R N 0.885 121.393 120.500 0.013 0.000 2.242 3333 R HA 0.063 4.403 4.340 -0.000 0.000 0.334 3333 R C 0.256 176.676 176.300 0.200 0.000 1.071 3333 R CA -0.494 55.629 56.100 0.039 0.000 0.922 3333 R CB -0.300 29.981 30.300 -0.031 0.000 1.023 3333 R HN 0.231 nan 8.270 nan 0.000 0.458 3334 W N 1.807 123.081 121.300 -0.044 0.000 2.374 3334 W HA -0.097 4.563 4.660 -0.000 0.000 0.288 3334 W C 1.301 177.784 176.519 -0.060 0.000 1.218 3334 W CA 0.318 57.638 57.345 -0.042 0.000 1.245 3334 W CB -0.580 28.874 29.460 -0.009 0.000 1.126 3334 W HN 0.498 nan 8.180 nan 0.000 0.545 3335 N N 0.161 118.963 118.700 0.171 0.000 2.272 3335 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 3335 N C 1.751 177.286 175.510 0.042 0.000 1.014 3335 N CA 1.167 54.267 53.050 0.083 0.000 0.870 3335 N CB -0.869 37.654 38.487 0.059 0.000 0.975 3335 N HN 0.206 nan 8.380 nan 0.000 0.433 3336 L N 0.799 122.048 121.223 0.043 0.000 2.478 3336 L HA -0.058 4.282 4.340 -0.000 0.000 0.223 3336 L C 2.129 178.958 176.870 -0.070 0.000 1.140 3336 L CA 0.426 55.301 54.840 0.058 0.000 0.842 3336 L CB -0.153 41.965 42.059 0.098 0.000 0.953 3336 L HN 0.190 nan 8.230 nan 0.000 0.452 3337 Q N -0.196 119.439 119.800 -0.276 0.000 1.993 3337 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 3337 Q C 2.408 178.160 176.000 -0.414 0.000 0.984 3337 Q CA 2.152 57.510 55.803 -0.741 0.000 0.837 3337 Q CB -0.233 28.071 28.738 -0.723 0.000 0.902 3337 Q HN 0.565 nan 8.270 nan 0.000 0.423 3338 S N 0.636 116.216 115.700 -0.199 0.000 2.428 3338 S HA -0.028 4.442 4.470 -0.000 0.000 0.230 3338 S C 2.011 176.573 174.600 -0.063 0.000 1.014 3338 S CA 0.526 58.665 58.200 -0.102 0.000 0.957 3338 S CB -0.401 62.755 63.200 -0.074 0.000 0.784 3338 S HN 0.223 nan 8.310 nan 0.000 0.499 3339 L N 0.706 121.892 121.223 -0.061 0.000 2.017 3339 L HA -0.025 4.314 4.340 -0.000 0.000 0.208 3339 L C 2.624 179.519 176.870 0.041 0.000 1.073 3339 L CA 1.244 56.022 54.840 -0.103 0.000 0.745 3339 L CB -0.762 41.219 42.059 -0.131 0.000 0.894 3339 L HN 0.297 nan 8.230 nan 0.000 0.432 3340 L N -0.612 120.734 121.223 0.206 0.000 2.056 3340 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 3340 L C 2.563 179.586 176.870 0.255 0.000 1.078 3340 L CA 0.765 55.806 54.840 0.336 0.000 0.749 3340 L CB -0.376 41.939 42.059 0.426 0.000 0.901 3340 L HN 0.224 nan 8.230 nan 0.000 0.433 3341 L N -0.786 120.555 121.223 0.198 0.000 2.083 3341 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 3341 L C 2.582 179.517 176.870 0.108 0.000 1.083 3341 L CA 1.581 56.532 54.840 0.185 0.000 0.752 3341 L CB -0.299 41.856 42.059 0.160 0.000 0.899 3341 L HN 0.106 nan 8.230 nan 0.000 0.433 3342 S N -0.302 115.432 115.700 0.056 0.000 2.368 3342 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 3342 S C 2.119 176.745 174.600 0.045 0.000 1.030 3342 S CA 1.026 59.239 58.200 0.022 0.000 0.999 3342 S CB -0.600 62.578 63.200 -0.038 0.000 0.844 3342 S HN 0.634 nan 8.310 nan 0.000 0.459 3343 A N 1.316 124.188 122.820 0.087 0.000 1.933 3343 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 3343 A C 2.126 179.782 177.584 0.119 0.000 1.175 3343 A CA 1.742 53.866 52.037 0.145 0.000 0.628 3343 A CB -0.667 18.524 19.000 0.318 0.000 0.814 3343 A HN 0.564 nan 8.150 nan 0.000 0.444 3344 Q N -0.379 119.495 119.800 0.123 0.000 2.016 3344 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 3344 Q C 2.021 178.067 176.000 0.077 0.000 0.978 3344 Q CA 1.728 57.592 55.803 0.101 0.000 0.833 3344 Q CB -0.245 28.567 28.738 0.122 0.000 0.895 3344 Q HN 0.687 nan 8.270 nan 0.000 0.427 3345 I N 0.705 121.318 120.570 0.072 0.000 2.163 3345 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 3345 I C 2.243 178.385 176.117 0.042 0.000 1.085 3345 I CA 1.781 63.112 61.300 0.052 0.000 1.347 3345 I CB -0.337 37.690 38.000 0.045 0.000 1.044 3345 I HN 0.414 nan 8.210 nan 0.000 0.408 3346 T N -1.835 112.743 114.554 0.040 0.000 3.169 3346 T HA 0.279 4.629 4.350 -0.000 0.000 0.250 3346 T C 1.337 176.059 174.700 0.037 0.000 1.111 3346 T CA 0.279 62.398 62.100 0.032 0.000 1.010 3346 T CB 0.085 68.967 68.868 0.023 0.000 0.984 3346 T HN 0.568 nan 8.240 nan 0.000 0.537 3347 G N 1.931 110.757 108.800 0.044 0.000 2.246 3347 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.273 3347 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.273 3347 G C 0.009 174.935 174.900 0.044 0.000 1.055 3347 G CA 0.309 45.433 45.100 0.040 0.000 0.851 3347 G HN 0.608 nan 8.290 nan 0.000 0.500 3348 M N 0.132 119.770 119.600 0.064 0.000 2.198 3348 M HA 0.331 4.811 4.480 -0.000 0.000 0.315 3348 M C 0.794 177.130 176.300 0.060 0.000 1.134 3348 M CA 0.421 55.767 55.300 0.077 0.000 1.171 3348 M CB 0.511 33.191 32.600 0.133 0.000 1.413 3348 M HN 0.117 nan 8.290 nan 0.000 0.467 3349 T N 2.086 116.667 114.554 0.045 0.000 2.767 3349 T HA 0.513 4.863 4.350 -0.000 0.000 0.288 3349 T C -0.384 174.311 174.700 -0.009 0.000 0.963 3349 T CA -0.804 61.301 62.100 0.009 0.000 1.019 3349 T CB 0.661 69.529 68.868 -0.001 0.000 0.923 3349 T HN 0.531 nan 8.240 nan 0.000 0.468 3350 V N 1.099 120.974 119.914 -0.064 0.000 2.815 3350 V HA 0.855 4.975 4.120 -0.000 0.000 0.314 3350 V C -0.254 175.731 176.094 -0.180 0.000 1.064 3350 V CA -0.734 61.469 62.300 -0.162 0.000 0.952 3350 V CB 2.034 33.718 31.823 -0.231 0.000 1.020 3350 V HN 0.768 nan 8.190 nan 0.000 0.439 3351 T N 5.031 119.455 114.554 -0.216 0.000 2.786 3351 T HA 0.647 4.997 4.350 -0.000 0.000 0.283 3351 T C -0.326 174.227 174.700 -0.245 0.000 0.992 3351 T CA -0.059 61.927 62.100 -0.190 0.000 0.954 3351 T CB 0.898 69.686 68.868 -0.133 0.000 0.934 3351 T HN 0.641 nan 8.240 nan 0.000 0.440 3352 I N 3.469 123.874 120.570 -0.275 0.000 2.336 3352 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 3352 I C 0.192 176.181 176.117 -0.214 0.000 0.991 3352 I CA -0.755 60.341 61.300 -0.340 0.000 1.227 3352 I CB 1.351 38.997 38.000 -0.590 0.000 1.366 3352 I HN 0.315 nan 8.210 nan 0.000 0.466 3353 K N 4.274 124.592 120.400 -0.136 0.000 2.265 3353 K HA 0.625 4.945 4.320 -0.000 0.000 0.267 3353 K C -0.557 176.020 176.600 -0.039 0.000 0.994 3353 K CA -0.424 55.818 56.287 -0.076 0.000 0.860 3353 K CB 1.982 34.452 32.500 -0.050 0.000 1.099 3353 K HN 0.531 nan 8.250 nan 0.000 0.448 3354 T N 1.088 115.617 114.554 -0.042 0.000 2.886 3354 T HA 0.181 4.531 4.350 -0.000 0.000 0.330 3354 T C -0.308 174.378 174.700 -0.023 0.000 1.488 3354 T CA -0.682 61.405 62.100 -0.022 0.000 1.054 3354 T CB 1.087 69.945 68.868 -0.017 0.000 1.348 3354 T HN 0.643 nan 8.240 nan 0.000 0.489 3355 N N 1.280 119.975 118.700 -0.008 0.000 2.416 3355 N HA 0.222 4.962 4.740 -0.000 0.000 0.177 3355 N C 0.946 176.471 175.510 0.025 0.000 1.036 3355 N CA 0.455 53.510 53.050 0.010 0.000 0.901 3355 N CB 0.239 38.738 38.487 0.020 0.000 0.976 3355 N HN 0.604 nan 8.380 nan 0.000 0.444 3356 A N 0.552 123.366 122.820 -0.010 0.000 3.202 3356 A HA 0.170 4.490 4.320 -0.000 0.000 0.258 3356 A C 0.021 177.456 177.584 -0.248 0.000 1.572 3356 A CA -0.338 51.665 52.037 -0.057 0.000 1.241 3356 A CB -0.697 18.253 19.000 -0.084 0.000 1.127 3356 A HN 0.406 nan 8.150 nan 0.000 0.648 3357 c N 2.965 121.523 118.600 -0.070 0.000 2.756 3357 c HA 0.530 5.100 4.570 -0.000 0.000 0.504 3357 c C 0.199 174.289 174.090 0.001 0.000 1.028 3357 c CA -0.186 56.097 56.329 -0.077 0.000 1.167 3357 c CB -2.617 39.877 42.510 -0.027 0.000 1.444 3357 c HN 0.842 nan 8.230 nan 0.000 0.577 3358 H N 0.573 119.656 119.070 0.021 0.000 3.014 3358 H HA 0.446 5.002 4.556 -0.000 0.000 0.337 3358 H C -0.771 174.583 175.328 0.043 0.000 1.320 3358 H CA -0.954 55.110 56.048 0.026 0.000 1.128 3358 H CB -0.080 29.700 29.762 0.031 0.000 1.862 3358 H HN 0.153 nan 8.280 nan 0.000 0.536 3359 N N 0.488 119.305 118.700 0.195 0.000 2.412 3359 N HA 0.262 5.002 4.740 -0.000 0.000 0.258 3359 N C 1.176 176.820 175.510 0.223 0.000 1.236 3359 N CA 1.996 55.134 53.050 0.146 0.000 0.882 3359 N CB 0.929 39.486 38.487 0.116 0.000 1.066 3359 N HN 1.104 nan 8.380 nan 0.000 0.465 3360 G N 0.806 109.710 108.800 0.173 0.000 2.195 3360 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 3360 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 3360 G C 0.534 175.606 174.900 0.287 0.000 0.984 3360 G CA 0.029 45.263 45.100 0.223 0.000 0.633 3360 G HN 0.862 nan 8.290 nan 0.000 0.525 3361 G N 0.225 109.038 108.800 0.021 0.000 2.569 3361 G HA2 0.640 4.600 3.960 -0.000 0.000 0.249 3361 G HA3 0.640 4.600 3.960 -0.000 0.000 0.249 3361 G C 0.632 175.542 174.900 0.016 0.000 1.216 3361 G CA 0.553 45.561 45.100 -0.154 0.000 0.845 3361 G HN 1.220 nan 8.290 nan 0.000 0.568 3362 G N -0.952 107.756 108.800 -0.153 0.000 2.462 3362 G HA2 0.755 4.715 3.960 -0.000 0.000 0.319 3362 G HA3 0.755 4.715 3.960 -0.000 0.000 0.319 3362 G C -0.905 173.827 174.900 -0.280 0.000 1.171 3362 G CA -0.632 44.034 45.100 -0.723 0.000 0.920 3362 G HN 1.033 nan 8.290 nan 0.000 0.499 3363 F N -1.515 118.160 119.950 -0.458 0.000 2.686 3363 F HA 0.689 5.216 4.527 -0.000 0.000 0.311 3363 F C 0.397 176.076 175.800 -0.202 0.000 1.128 3363 F CA -0.549 57.298 58.000 -0.255 0.000 0.946 3363 F CB 1.816 40.695 39.000 -0.201 0.000 1.336 3363 F HN 0.533 nan 8.300 nan 0.000 0.457 3364 S N -1.963 113.732 115.700 -0.008 0.000 2.661 3364 S HA 0.323 4.793 4.470 -0.000 0.000 0.275 3364 S C -0.506 174.157 174.600 0.104 0.000 1.075 3364 S CA -0.291 57.869 58.200 -0.065 0.000 1.251 3364 S CB -0.237 62.910 63.200 -0.088 0.000 1.167 3364 S HN 0.674 nan 8.310 nan 0.000 0.648 3365 E N 1.565 121.859 120.200 0.157 0.000 2.156 3365 E HA 0.638 4.988 4.350 -0.000 0.000 0.279 3365 E C -1.408 175.223 176.600 0.052 0.000 0.965 3365 E CA -0.658 55.791 56.400 0.082 0.000 0.789 3365 E CB 2.129 31.846 29.700 0.029 0.000 1.098 3365 E HN 0.193 nan 8.360 nan 0.000 0.397 3366 V N 4.330 124.221 119.914 -0.039 0.000 2.760 3366 V HA 0.439 4.559 4.120 -0.000 0.000 0.309 3366 V C -0.374 175.516 176.094 -0.339 0.000 1.077 3366 V CA -0.775 61.370 62.300 -0.257 0.000 0.910 3366 V CB 1.827 33.404 31.823 -0.410 0.000 1.008 3366 V HN 0.591 nan 8.190 nan 0.000 0.424 3367 I N 3.639 123.995 120.570 -0.357 0.000 2.412 3367 I HA 0.528 4.698 4.170 -0.000 0.000 0.296 3367 I C -1.183 174.739 176.117 -0.326 0.000 0.987 3367 I CA -0.294 60.873 61.300 -0.221 0.000 1.180 3367 I CB 1.668 39.605 38.000 -0.106 0.000 1.340 3367 I HN 0.441 nan 8.210 nan 0.000 0.455 3368 F N 5.530 125.482 119.950 0.003 0.000 2.426 3368 F HA 0.564 5.091 4.527 0.000 0.000 0.348 3368 F C 0.445 176.246 175.800 0.001 0.000 1.124 3368 F CA -0.608 57.394 58.000 0.004 0.000 1.008 3368 F CB 1.061 40.068 39.000 0.012 0.000 1.139 3368 F HN 0.314 nan 8.300 nan 0.000 0.452 3369 R N 0.000 120.582 120.500 0.137 0.000 2.786 3369 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 3369 R CA 0.000 56.152 56.100 0.087 0.000 0.921 3369 R CB 0.000 30.325 30.300 0.042 0.000 0.687 3369 R HN 0.000 nan 8.270 nan 0.000 0.535