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_L DATA FIRST_RESID 3201 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 3201 T HA 0.000 nan 4.350 nan 0.000 0.000 3201 T C 0.000 174.690 174.700 -0.017 0.000 0.000 3201 T CA 0.000 62.094 62.100 -0.010 0.000 0.000 3201 T CB 0.000 68.862 68.868 -0.009 0.000 0.000 3202 P HA 0.304 nan 4.420 nan 0.000 0.271 3202 P C -0.673 176.605 177.300 -0.036 0.000 1.218 3202 P CA -0.215 62.872 63.100 -0.023 0.000 0.780 3202 P CB 0.545 32.235 31.700 -0.016 0.000 0.901 3203 D N 0.707 121.082 120.400 -0.041 0.000 2.423 3203 D HA -0.003 4.637 4.640 -0.000 0.000 0.238 3203 D C 0.943 177.205 176.300 -0.063 0.000 1.142 3203 D CA -0.060 53.904 54.000 -0.059 0.000 0.884 3203 D CB 0.527 41.294 40.800 -0.055 0.000 1.199 3203 D HN 0.401 nan 8.370 nan 0.000 0.438 3204 c N 1.848 120.395 118.600 -0.089 0.000 2.485 3204 c HA 0.370 4.940 4.570 -0.000 0.000 0.445 3204 c C -0.223 173.807 174.090 -0.100 0.000 1.404 3204 c CA 0.317 56.592 56.329 -0.090 0.000 2.577 3204 c CB 0.035 42.477 42.510 -0.113 0.000 2.780 3204 c HN 0.496 nan 8.230 nan 0.000 0.574 3205 V N 0.205 120.040 119.914 -0.133 0.000 2.971 3205 V HA 0.707 4.827 4.120 -0.000 0.000 0.309 3205 V C -0.811 175.203 176.094 -0.134 0.000 1.130 3205 V CA -0.143 62.083 62.300 -0.125 0.000 0.964 3205 V CB 1.135 32.872 31.823 -0.142 0.000 1.029 3205 V HN 0.325 nan 8.190 nan 0.000 0.427 3206 T N 1.615 116.106 114.554 -0.106 0.000 2.861 3206 T HA 0.960 5.310 4.350 -0.000 0.000 0.287 3206 T C 0.129 174.779 174.700 -0.084 0.000 1.003 3206 T CA 0.124 62.164 62.100 -0.099 0.000 0.977 3206 T CB 1.556 70.379 68.868 -0.076 0.000 0.996 3206 T HN 1.750 nan 8.240 nan 0.000 0.448 3207 G N 1.774 110.525 108.800 -0.081 0.000 2.327 3207 G HA2 0.368 4.328 3.960 -0.000 0.000 0.291 3207 G HA3 0.368 4.328 3.960 -0.000 0.000 0.291 3207 G C -1.914 172.954 174.900 -0.054 0.000 1.290 3207 G CA -0.945 44.119 45.100 -0.061 0.000 0.857 3207 G HN 0.612 nan 8.290 nan 0.000 0.520 3208 K N -0.396 119.982 120.400 -0.037 0.000 2.087 3208 K HA 0.573 4.893 4.320 -0.000 0.000 0.255 3208 K C -0.106 176.473 176.600 -0.036 0.000 0.988 3208 K CA -0.666 55.609 56.287 -0.020 0.000 0.915 3208 K CB 2.287 34.785 32.500 -0.004 0.000 1.043 3208 K HN 0.234 nan 8.250 nan 0.000 0.457 3209 V N 2.801 122.704 119.914 -0.019 0.000 2.446 3209 V HA -0.045 4.075 4.120 -0.000 0.000 0.276 3209 V C 1.587 177.656 176.094 -0.040 0.000 1.030 3209 V CA 0.489 62.765 62.300 -0.041 0.000 1.033 3209 V CB 0.651 32.482 31.823 0.014 0.000 0.993 3209 V HN 0.859 nan 8.190 nan 0.000 0.477 3210 E N 4.190 124.330 120.200 -0.100 0.000 2.051 3210 E HA -0.023 4.327 4.350 -0.000 0.000 0.189 3210 E C -0.177 176.441 176.600 0.031 0.000 0.979 3210 E CA 0.979 57.349 56.400 -0.050 0.000 0.803 3210 E CB 0.364 30.008 29.700 -0.094 0.000 0.761 3210 E HN 0.825 nan 8.360 nan 0.000 0.451 3211 Y N -2.251 118.046 120.300 -0.005 0.000 2.656 3211 Y HA 0.462 5.012 4.550 -0.000 0.000 0.334 3211 Y C -0.845 175.029 175.900 -0.043 0.000 1.179 3211 Y CA -1.147 56.945 58.100 -0.013 0.000 1.050 3211 Y CB 0.847 39.295 38.460 -0.021 0.000 1.308 3211 Y HN -0.165 nan 8.280 nan 0.000 0.456 3212 T N -0.549 114.087 114.554 0.135 0.000 2.930 3212 T HA 0.726 5.075 4.350 -0.000 0.000 0.290 3212 T C -1.318 173.321 174.700 -0.102 0.000 1.052 3212 T CA -1.000 61.030 62.100 -0.117 0.000 1.017 3212 T CB 2.460 71.227 68.868 -0.168 0.000 1.137 3212 T HN 0.930 nan 8.240 nan 0.000 0.511 3213 K N 0.800 120.985 120.400 -0.359 0.000 2.513 3213 K HA 0.394 4.714 4.320 -0.000 0.000 0.251 3213 K C -2.031 174.430 176.600 -0.231 0.000 0.939 3213 K CA -0.875 55.318 56.287 -0.156 0.000 0.793 3213 K CB 2.235 34.726 32.500 -0.014 0.000 1.241 3213 K HN 0.756 nan 8.250 nan 0.000 0.431 3214 Y N 3.632 123.897 120.300 -0.058 0.000 2.327 3214 Y HA 0.308 4.858 4.550 -0.000 0.000 0.336 3214 Y C -0.377 175.556 175.900 0.055 0.000 1.035 3214 Y CA 0.006 58.173 58.100 0.111 0.000 1.165 3214 Y CB 0.825 39.375 38.460 0.149 0.000 1.181 3214 Y HN 0.598 nan 8.280 nan 0.000 0.494 3215 N N 3.522 122.092 118.700 -0.217 0.000 2.472 3215 N HA 0.058 4.798 4.740 -0.000 0.000 0.289 3215 N C 0.226 175.712 175.510 -0.039 0.000 1.156 3215 N CA -0.400 52.597 53.050 -0.088 0.000 0.940 3215 N CB 1.305 39.728 38.487 -0.107 0.000 1.200 3215 N HN 0.782 nan 8.380 nan 0.000 0.511 3216 D N -0.390 120.019 120.400 0.016 0.000 2.309 3216 D HA -0.140 4.500 4.640 -0.000 0.000 0.212 3216 D C 0.065 176.393 176.300 0.047 0.000 0.968 3216 D CA 1.005 55.037 54.000 0.053 0.000 0.882 3216 D CB 0.133 40.953 40.800 0.034 0.000 0.918 3216 D HN 0.539 nan 8.370 nan 0.000 0.503 3217 D N -1.188 119.217 120.400 0.008 0.000 2.525 3217 D HA 0.027 4.667 4.640 -0.000 0.000 0.229 3217 D C -0.119 176.218 176.300 0.062 0.000 1.202 3217 D CA -0.156 53.867 54.000 0.039 0.000 0.828 3217 D CB -0.176 40.634 40.800 0.017 0.000 1.008 3217 D HN -0.002 nan 8.370 nan 0.000 0.493 3218 D N 0.086 120.469 120.400 -0.030 0.000 3.059 3218 D HA -0.170 4.470 4.640 -0.000 0.000 0.220 3218 D C 0.199 176.419 176.300 -0.134 0.000 1.169 3218 D CA 1.495 55.394 54.000 -0.168 0.000 0.902 3218 D CB -1.979 38.895 40.800 0.124 0.000 1.116 3218 D HN 0.588 nan 8.370 nan 0.000 0.417 3219 T N -2.510 112.003 114.554 -0.068 0.000 2.824 3219 T HA 0.578 4.928 4.350 -0.000 0.000 0.277 3219 T C -0.060 174.647 174.700 0.012 0.000 0.975 3219 T CA -0.778 61.367 62.100 0.075 0.000 0.966 3219 T CB 1.796 70.769 68.868 0.174 0.000 1.054 3219 T HN 0.048 nan 8.240 nan 0.000 0.533 3220 F N 0.169 120.097 119.950 -0.037 0.000 2.547 3220 F HA 0.534 5.061 4.527 -0.000 0.000 0.316 3220 F C -0.262 175.610 175.800 0.121 0.000 1.121 3220 F CA -0.516 57.469 58.000 -0.026 0.000 0.911 3220 F CB 2.112 41.108 39.000 -0.008 0.000 1.179 3220 F HN 0.728 nan 8.300 nan 0.000 0.443 3221 T N 4.856 119.332 114.554 -0.130 0.000 2.902 3221 T HA 0.678 5.027 4.350 -0.000 0.000 0.283 3221 T C -1.277 173.350 174.700 -0.121 0.000 1.009 3221 T CA -0.532 61.574 62.100 0.010 0.000 1.051 3221 T CB 1.786 70.681 68.868 0.045 0.000 0.999 3221 T HN 0.441 nan 8.240 nan 0.000 0.474 3222 V N 2.274 122.189 119.914 0.002 0.000 2.925 3222 V HA 0.709 4.829 4.120 -0.000 0.000 0.311 3222 V C -1.204 174.743 176.094 -0.245 0.000 1.104 3222 V CA -0.910 61.328 62.300 -0.105 0.000 0.954 3222 V CB 2.358 34.217 31.823 0.060 0.000 1.022 3222 V HN 0.803 nan 8.190 nan 0.000 0.427 3223 K N 4.107 124.220 120.400 -0.479 0.000 2.450 3223 K HA 0.782 5.102 4.320 -0.000 0.000 0.257 3223 K C -1.934 174.463 176.600 -0.339 0.000 0.953 3223 K CA -0.311 55.673 56.287 -0.504 0.000 0.844 3223 K CB 1.801 33.705 32.500 -0.993 0.000 1.103 3223 K HN 0.416 nan 8.250 nan 0.000 0.429 3224 V N 4.492 124.264 119.914 -0.235 0.000 2.577 3224 V HA 0.694 4.814 4.120 -0.000 0.000 0.303 3224 V C 0.729 176.736 176.094 -0.144 0.000 1.042 3224 V CA 0.130 62.321 62.300 -0.182 0.000 0.872 3224 V CB 0.964 32.666 31.823 -0.202 0.000 0.998 3224 V HN 1.069 nan 8.190 nan 0.000 0.423 3225 G N 4.480 113.216 108.800 -0.106 0.000 2.561 3225 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.289 3225 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.289 3225 G C 0.448 175.309 174.900 -0.065 0.000 1.169 3225 G CA 0.664 45.718 45.100 -0.077 0.000 0.980 3225 G HN 1.021 nan 8.290 nan 0.000 0.550 3226 D N 0.550 120.918 120.400 -0.054 0.000 2.431 3226 D HA 0.208 4.848 4.640 -0.000 0.000 0.213 3226 D C 0.290 176.572 176.300 -0.031 0.000 1.130 3226 D CA 0.225 54.206 54.000 -0.032 0.000 0.834 3226 D CB 0.337 41.126 40.800 -0.017 0.000 0.985 3226 D HN 0.324 nan 8.370 nan 0.000 0.504 3227 K N 0.982 121.347 120.400 -0.058 0.000 2.207 3227 K HA 0.379 4.699 4.320 -0.000 0.000 0.255 3227 K C -0.552 176.006 176.600 -0.071 0.000 0.941 3227 K CA -0.533 55.724 56.287 -0.050 0.000 0.825 3227 K CB 2.605 35.063 32.500 -0.070 0.000 1.119 3227 K HN 0.078 nan 8.250 nan 0.000 0.430 3228 E N 3.291 123.478 120.200 -0.022 0.000 2.133 3228 E HA 0.398 4.748 4.350 -0.000 0.000 0.274 3228 E C -1.005 175.622 176.600 0.045 0.000 0.930 3228 E CA -0.417 55.977 56.400 -0.010 0.000 0.770 3228 E CB 0.735 30.469 29.700 0.056 0.000 1.104 3228 E HN 0.369 nan 8.360 nan 0.000 0.403 3229 L N 3.874 125.135 121.223 0.064 0.000 2.327 3229 L HA 0.637 4.977 4.340 -0.000 0.000 0.258 3229 L C -0.659 176.437 176.870 0.376 0.000 1.024 3229 L CA -1.199 53.748 54.840 0.178 0.000 0.825 3229 L CB 1.313 43.397 42.059 0.041 0.000 1.386 3229 L HN 0.509 nan 8.230 nan 0.000 0.417 3230 F N -1.508 118.593 119.950 0.252 0.000 2.611 3230 F HA 0.879 5.406 4.527 -0.000 0.000 0.324 3230 F C -0.496 175.232 175.800 -0.120 0.000 1.061 3230 F CA -0.782 57.300 58.000 0.135 0.000 0.954 3230 F CB 1.919 40.947 39.000 0.047 0.000 1.301 3230 F HN 0.342 nan 8.300 nan 0.000 0.482 3231 T N 0.737 115.076 114.554 -0.359 0.000 2.900 3231 T HA 0.325 4.675 4.350 -0.000 0.000 0.295 3231 T C -0.172 174.477 174.700 -0.085 0.000 1.044 3231 T CA -0.554 61.144 62.100 -0.670 0.000 0.995 3231 T CB 1.100 69.353 68.868 -1.024 0.000 1.072 3231 T HN 0.907 nan 8.240 nan 0.000 0.473 3232 N N 2.335 120.994 118.700 -0.068 0.000 2.236 3232 N HA 0.057 4.797 4.740 -0.000 0.000 0.196 3232 N C -0.163 175.400 175.510 0.088 0.000 1.114 3232 N CA -0.347 52.774 53.050 0.117 0.000 0.859 3232 N CB 0.194 38.757 38.487 0.126 0.000 0.982 3232 N HN 0.309 nan 8.380 nan 0.000 0.493 3233 R N 0.849 121.351 120.500 0.003 0.000 2.248 3233 R HA 0.064 4.404 4.340 -0.000 0.000 0.337 3233 R C 0.204 176.611 176.300 0.177 0.000 1.085 3233 R CA -0.486 55.630 56.100 0.026 0.000 0.934 3233 R CB -0.278 30.000 30.300 -0.037 0.000 1.034 3233 R HN 0.226 nan 8.270 nan 0.000 0.465 3234 W N 1.825 123.093 121.300 -0.054 0.000 2.392 3234 W HA -0.093 4.567 4.660 0.000 0.000 0.279 3234 W C 1.286 177.763 176.519 -0.071 0.000 1.225 3234 W CA 0.360 57.672 57.345 -0.055 0.000 1.233 3234 W CB -0.515 28.932 29.460 -0.020 0.000 1.122 3234 W HN 0.502 nan 8.180 nan 0.000 0.561 3235 N N 0.057 118.853 118.700 0.160 0.000 2.289 3235 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 3235 N C 1.741 177.274 175.510 0.037 0.000 1.016 3235 N CA 1.099 54.196 53.050 0.077 0.000 0.872 3235 N CB -0.827 37.693 38.487 0.055 0.000 0.973 3235 N HN 0.204 nan 8.380 nan 0.000 0.433 3236 L N 0.778 122.024 121.223 0.039 0.000 2.478 3236 L HA -0.043 4.297 4.340 -0.000 0.000 0.223 3236 L C 2.105 178.939 176.870 -0.059 0.000 1.140 3236 L CA 0.392 55.267 54.840 0.059 0.000 0.842 3236 L CB -0.131 41.987 42.059 0.098 0.000 0.953 3236 L HN 0.179 nan 8.230 nan 0.000 0.452 3237 Q N -0.248 119.391 119.800 -0.270 0.000 2.020 3237 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 3237 Q C 2.412 178.179 176.000 -0.389 0.000 0.982 3237 Q CA 2.128 57.492 55.803 -0.732 0.000 0.838 3237 Q CB -0.178 28.108 28.738 -0.753 0.000 0.899 3237 Q HN 0.569 nan 8.270 nan 0.000 0.423 3238 S N 0.584 116.171 115.700 -0.190 0.000 2.428 3238 S HA -0.023 4.447 4.470 -0.000 0.000 0.230 3238 S C 2.003 176.572 174.600 -0.051 0.000 1.014 3238 S CA 0.481 58.625 58.200 -0.093 0.000 0.957 3238 S CB -0.386 62.772 63.200 -0.071 0.000 0.784 3238 S HN 0.222 nan 8.310 nan 0.000 0.499 3239 L N 0.717 121.908 121.223 -0.052 0.000 2.017 3239 L HA -0.032 4.307 4.340 -0.000 0.000 0.208 3239 L C 2.605 179.506 176.870 0.051 0.000 1.073 3239 L CA 1.295 56.074 54.840 -0.101 0.000 0.745 3239 L CB -0.731 41.257 42.059 -0.119 0.000 0.894 3239 L HN 0.306 nan 8.230 nan 0.000 0.432 3240 L N -0.724 120.633 121.223 0.223 0.000 2.093 3240 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 3240 L C 2.528 179.570 176.870 0.286 0.000 1.085 3240 L CA 0.634 55.691 54.840 0.362 0.000 0.755 3240 L CB -0.311 42.030 42.059 0.470 0.000 0.904 3240 L HN 0.229 nan 8.230 nan 0.000 0.435 3241 L N -0.831 120.532 121.223 0.232 0.000 2.093 3241 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 3241 L C 2.569 179.512 176.870 0.121 0.000 1.085 3241 L CA 1.546 56.511 54.840 0.208 0.000 0.755 3241 L CB -0.286 41.884 42.059 0.185 0.000 0.904 3241 L HN 0.078 nan 8.230 nan 0.000 0.435 3242 S N -0.301 115.439 115.700 0.067 0.000 2.382 3242 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 3242 S C 2.088 176.718 174.600 0.050 0.000 1.027 3242 S CA 1.009 59.226 58.200 0.028 0.000 0.991 3242 S CB -0.515 62.665 63.200 -0.032 0.000 0.823 3242 S HN 0.634 nan 8.310 nan 0.000 0.469 3243 A N 1.203 124.082 122.820 0.098 0.000 1.930 3243 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 3243 A C 2.110 179.770 177.584 0.125 0.000 1.175 3243 A CA 1.533 53.662 52.037 0.154 0.000 0.627 3243 A CB -0.587 18.612 19.000 0.332 0.000 0.815 3243 A HN 0.549 nan 8.150 nan 0.000 0.443 3244 Q N -0.290 119.587 119.800 0.128 0.000 1.990 3244 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 3244 Q C 2.005 178.052 176.000 0.077 0.000 0.980 3244 Q CA 1.661 57.524 55.803 0.101 0.000 0.832 3244 Q CB -0.248 28.562 28.738 0.120 0.000 0.897 3244 Q HN 0.671 nan 8.270 nan 0.000 0.427 3245 I N 0.827 121.441 120.570 0.074 0.000 2.194 3245 I HA -0.273 3.897 4.170 -0.000 0.000 0.246 3245 I C 2.198 178.341 176.117 0.043 0.000 1.093 3245 I CA 1.803 63.136 61.300 0.054 0.000 1.355 3245 I CB -0.339 37.690 38.000 0.047 0.000 1.046 3245 I HN 0.418 nan 8.210 nan 0.000 0.413 3246 T N -2.093 112.486 114.554 0.042 0.000 3.144 3246 T HA 0.318 4.668 4.350 -0.000 0.000 0.249 3246 T C 1.335 176.058 174.700 0.038 0.000 1.089 3246 T CA 0.273 62.393 62.100 0.034 0.000 0.989 3246 T CB 0.288 69.171 68.868 0.025 0.000 0.992 3246 T HN 0.555 nan 8.240 nan 0.000 0.540 3247 G N 1.928 110.756 108.800 0.046 0.000 2.198 3247 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.257 3247 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.257 3247 G C 0.006 174.934 174.900 0.046 0.000 1.042 3247 G CA 0.260 45.385 45.100 0.041 0.000 0.791 3247 G HN 0.595 nan 8.290 nan 0.000 0.502 3248 M N 0.152 119.792 119.600 0.067 0.000 2.198 3248 M HA 0.347 4.827 4.480 -0.000 0.000 0.315 3248 M C 0.743 177.080 176.300 0.062 0.000 1.134 3248 M CA 0.452 55.800 55.300 0.080 0.000 1.171 3248 M CB 0.514 33.199 32.600 0.140 0.000 1.413 3248 M HN 0.110 nan 8.290 nan 0.000 0.467 3249 T N 2.082 116.664 114.554 0.047 0.000 2.767 3249 T HA 0.505 4.855 4.350 -0.000 0.000 0.284 3249 T C -0.410 174.284 174.700 -0.010 0.000 0.973 3249 T CA -0.800 61.305 62.100 0.009 0.000 0.996 3249 T CB 0.596 69.464 68.868 -0.000 0.000 0.927 3249 T HN 0.527 nan 8.240 nan 0.000 0.456 3250 V N 1.335 121.210 119.914 -0.066 0.000 2.667 3250 V HA 0.835 4.955 4.120 -0.000 0.000 0.308 3250 V C -0.181 175.802 176.094 -0.186 0.000 1.048 3250 V CA -0.684 61.515 62.300 -0.169 0.000 0.928 3250 V CB 1.926 33.605 31.823 -0.241 0.000 1.004 3250 V HN 0.755 nan 8.190 nan 0.000 0.444 3251 T N 5.426 119.849 114.554 -0.219 0.000 2.779 3251 T HA 0.652 5.002 4.350 -0.000 0.000 0.280 3251 T C -0.272 174.279 174.700 -0.247 0.000 0.987 3251 T CA -0.071 61.915 62.100 -0.191 0.000 0.966 3251 T CB 0.929 69.716 68.868 -0.134 0.000 0.933 3251 T HN 0.642 nan 8.240 nan 0.000 0.442 3252 I N 3.419 123.824 120.570 -0.275 0.000 2.359 3252 I HA 0.376 4.546 4.170 -0.000 0.000 0.294 3252 I C 0.184 176.175 176.117 -0.211 0.000 0.987 3252 I CA -0.762 60.336 61.300 -0.337 0.000 1.225 3252 I CB 1.368 39.020 38.000 -0.580 0.000 1.366 3252 I HN 0.323 nan 8.210 nan 0.000 0.466 3253 K N 4.193 124.513 120.400 -0.133 0.000 2.265 3253 K HA 0.630 4.950 4.320 -0.000 0.000 0.267 3253 K C -0.580 175.995 176.600 -0.041 0.000 0.994 3253 K CA -0.447 55.795 56.287 -0.075 0.000 0.860 3253 K CB 1.985 34.456 32.500 -0.048 0.000 1.099 3253 K HN 0.533 nan 8.250 nan 0.000 0.448 3254 T N 1.081 115.608 114.554 -0.044 0.000 2.957 3254 T HA 0.177 4.527 4.350 -0.000 0.000 0.336 3254 T C -0.339 174.344 174.700 -0.028 0.000 1.462 3254 T CA -0.689 61.396 62.100 -0.026 0.000 1.073 3254 T CB 1.052 69.907 68.868 -0.023 0.000 1.319 3254 T HN 0.645 nan 8.240 nan 0.000 0.485 3255 N N 1.380 120.072 118.700 -0.013 0.000 2.416 3255 N HA 0.221 4.961 4.740 -0.000 0.000 0.177 3255 N C 0.914 176.434 175.510 0.017 0.000 1.036 3255 N CA 0.454 53.507 53.050 0.005 0.000 0.901 3255 N CB 0.244 38.741 38.487 0.017 0.000 0.976 3255 N HN 0.606 nan 8.380 nan 0.000 0.444 3256 A N 0.550 123.356 122.820 -0.023 0.000 3.168 3256 A HA 0.185 4.505 4.320 -0.000 0.000 0.260 3256 A C -0.042 177.372 177.584 -0.284 0.000 1.598 3256 A CA -0.346 51.637 52.037 -0.089 0.000 1.285 3256 A CB -0.632 18.293 19.000 -0.125 0.000 1.149 3256 A HN 0.402 nan 8.150 nan 0.000 0.630 3257 c N 3.105 121.654 118.600 -0.085 0.000 2.615 3257 c HA 0.571 5.141 4.570 -0.000 0.000 0.503 3257 c C 0.131 174.219 174.090 -0.004 0.000 1.039 3257 c CA -0.262 56.015 56.329 -0.086 0.000 1.226 3257 c CB -2.561 39.930 42.510 -0.032 0.000 1.447 3257 c HN 0.846 nan 8.230 nan 0.000 0.572 3258 H N 0.533 119.614 119.070 0.018 0.000 3.017 3258 H HA 0.456 5.012 4.556 -0.000 0.000 0.346 3258 H C -0.743 174.609 175.328 0.041 0.000 1.286 3258 H CA -0.954 55.108 56.048 0.024 0.000 1.120 3258 H CB -0.064 29.715 29.762 0.029 0.000 1.860 3258 H HN 0.154 nan 8.280 nan 0.000 0.542 3259 N N 0.498 119.317 118.700 0.199 0.000 2.412 3259 N HA 0.250 4.990 4.740 -0.000 0.000 0.258 3259 N C 1.180 176.829 175.510 0.231 0.000 1.236 3259 N CA 2.002 55.142 53.050 0.150 0.000 0.882 3259 N CB 0.895 39.453 38.487 0.118 0.000 1.066 3259 N HN 1.104 nan 8.380 nan 0.000 0.465 3260 G N 0.798 109.707 108.800 0.181 0.000 2.175 3260 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 3260 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 3260 G C 0.536 175.617 174.900 0.301 0.000 0.982 3260 G CA 0.051 45.291 45.100 0.235 0.000 0.641 3260 G HN 0.864 nan 8.290 nan 0.000 0.527 3261 G N 0.211 109.033 108.800 0.037 0.000 2.569 3261 G HA2 0.642 4.602 3.960 -0.000 0.000 0.249 3261 G HA3 0.642 4.602 3.960 -0.000 0.000 0.249 3261 G C 0.656 175.552 174.900 -0.007 0.000 1.216 3261 G CA 0.548 45.554 45.100 -0.156 0.000 0.845 3261 G HN 1.208 nan 8.290 nan 0.000 0.568 3262 G N -0.926 107.768 108.800 -0.177 0.000 2.462 3262 G HA2 0.741 4.701 3.960 -0.000 0.000 0.319 3262 G HA3 0.741 4.701 3.960 -0.000 0.000 0.319 3262 G C -0.884 173.861 174.900 -0.259 0.000 1.171 3262 G CA -0.596 44.080 45.100 -0.707 0.000 0.920 3262 G HN 1.050 nan 8.290 nan 0.000 0.499 3263 F N -1.504 118.174 119.950 -0.454 0.000 2.686 3263 F HA 0.686 5.213 4.527 -0.000 0.000 0.311 3263 F C 0.394 176.076 175.800 -0.196 0.000 1.128 3263 F CA -0.501 57.346 58.000 -0.255 0.000 0.946 3263 F CB 1.796 40.676 39.000 -0.200 0.000 1.336 3263 F HN 0.553 nan 8.300 nan 0.000 0.457 3264 S N -1.829 113.860 115.700 -0.019 0.000 2.617 3264 S HA 0.311 4.780 4.470 -0.000 0.000 0.278 3264 S C -0.485 174.171 174.600 0.093 0.000 1.082 3264 S CA -0.274 57.876 58.200 -0.083 0.000 1.228 3264 S CB -0.253 62.891 63.200 -0.094 0.000 1.130 3264 S HN 0.673 nan 8.310 nan 0.000 0.621 3265 E N 1.591 121.878 120.200 0.145 0.000 2.174 3265 E HA 0.627 4.977 4.350 -0.000 0.000 0.282 3265 E C -1.417 175.216 176.600 0.056 0.000 0.992 3265 E CA -0.589 55.860 56.400 0.082 0.000 0.803 3265 E CB 2.042 31.760 29.700 0.030 0.000 1.090 3265 E HN 0.201 nan 8.360 nan 0.000 0.396 3266 V N 4.575 124.470 119.914 -0.032 0.000 2.760 3266 V HA 0.420 4.540 4.120 -0.000 0.000 0.309 3266 V C -0.397 175.492 176.094 -0.341 0.000 1.077 3266 V CA -0.746 61.404 62.300 -0.251 0.000 0.910 3266 V CB 1.812 33.399 31.823 -0.394 0.000 1.008 3266 V HN 0.588 nan 8.190 nan 0.000 0.424 3267 I N 3.852 124.205 120.570 -0.362 0.000 2.441 3267 I HA 0.527 4.697 4.170 -0.000 0.000 0.295 3267 I C -1.192 174.729 176.117 -0.327 0.000 0.994 3267 I CA -0.301 60.866 61.300 -0.222 0.000 1.144 3267 I CB 1.672 39.608 38.000 -0.106 0.000 1.314 3267 I HN 0.444 nan 8.210 nan 0.000 0.445 3268 F N 5.496 125.450 119.950 0.006 0.000 2.402 3268 F HA 0.556 5.083 4.527 -0.000 0.000 0.355 3268 F C 0.482 176.284 175.800 0.003 0.000 1.123 3268 F CA -0.578 57.426 58.000 0.007 0.000 1.021 3268 F CB 1.032 40.041 39.000 0.015 0.000 1.160 3268 F HN 0.299 nan 8.300 nan 0.000 0.451 3269 R N 0.000 120.583 120.500 0.139 0.000 2.786 3269 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 3269 R CA 0.000 56.154 56.100 0.089 0.000 0.921 3269 R CB 0.000 30.326 30.300 0.042 0.000 0.687 3269 R HN 0.000 nan 8.270 nan 0.000 0.535