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 1b5f_1_D DATA FIRST_RESID 243 DATA SEQUENCE EELQVDcNTL SSMPNVSFTI GGKKFGLTPE QYILKKGTQc ISGFTAMDAT DATA SEQUENCE LXLGPLWILG DVFMRPYHTV FDYGNLLVGF AEAA 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 243 E HA 0.000 nan 4.350 nan 0.000 0.291 243 E C 0.000 176.623 176.600 0.039 0.000 1.382 243 E CA 0.000 56.422 56.400 0.036 0.000 0.976 243 E CB 0.000 29.731 29.700 0.052 0.000 0.812 244 E N 0.745 120.974 120.200 0.049 0.000 2.305 244 E HA -0.138 4.212 4.350 -0.001 0.000 0.242 244 E C -0.562 176.068 176.600 0.050 0.000 1.143 244 E CA 0.452 56.880 56.400 0.047 0.000 0.716 244 E CB -2.324 27.397 29.700 0.034 0.000 1.255 244 E HN 0.291 nan 8.360 nan 0.000 0.391 245 L N 0.408 121.670 121.223 0.065 0.000 2.334 245 L HA 0.341 4.681 4.340 -0.001 0.000 0.277 245 L C 1.168 178.083 176.870 0.076 0.000 1.075 245 L CA -0.321 54.559 54.840 0.067 0.000 0.804 245 L CB 0.904 43.008 42.059 0.075 0.000 1.174 245 L HN 0.048 nan 8.230 nan 0.000 0.438 246 Q N 1.774 121.613 119.800 0.065 0.000 2.297 246 Q HA 0.696 5.035 4.340 -0.001 0.000 0.269 246 Q C -0.884 175.159 176.000 0.070 0.000 1.051 246 Q CA -0.806 55.036 55.803 0.066 0.000 0.869 246 Q CB 3.082 31.849 28.738 0.049 0.000 1.346 246 Q HN 0.534 nan 8.270 nan 0.000 0.457 247 V N -2.586 117.372 119.914 0.073 0.000 3.074 247 V HA 0.446 4.565 4.120 -0.001 0.000 0.314 247 V C -0.634 175.491 176.094 0.051 0.000 1.117 247 V CA -1.136 61.206 62.300 0.070 0.000 1.014 247 V CB 1.940 33.819 31.823 0.094 0.000 1.057 247 V HN 0.726 nan 8.190 nan 0.000 0.438 248 D N 1.033 121.459 120.400 0.044 0.000 2.371 248 D HA 0.151 4.790 4.640 -0.001 0.000 0.256 248 D C 1.033 177.351 176.300 0.029 0.000 1.193 248 D CA 0.087 54.106 54.000 0.032 0.000 0.881 248 D CB 1.247 42.063 40.800 0.027 0.000 1.143 248 D HN 0.706 nan 8.370 nan 0.000 0.473 249 c N 3.619 122.232 118.600 0.023 0.000 2.409 249 c HA -0.078 4.491 4.570 -0.001 0.000 0.288 249 c C 1.969 176.065 174.090 0.010 0.000 1.395 249 c CA 0.129 56.468 56.329 0.016 0.000 1.792 249 c CB -0.974 41.544 42.510 0.012 0.000 1.847 249 c HN 0.648 nan 8.230 nan 0.000 0.534 250 N N 0.556 119.263 118.700 0.012 0.000 2.515 250 N HA -0.059 4.680 4.740 -0.001 0.000 0.185 250 N C 1.470 176.985 175.510 0.009 0.000 1.109 250 N CA 1.413 54.468 53.050 0.008 0.000 0.903 250 N CB -0.164 38.329 38.487 0.009 0.000 0.969 250 N HN 0.754 nan 8.380 nan 0.000 0.450 251 T N -2.888 111.675 114.554 0.015 0.000 3.085 251 T HA 0.236 4.585 4.350 -0.001 0.000 0.264 251 T C 1.623 176.334 174.700 0.018 0.000 1.019 251 T CA -0.228 61.883 62.100 0.019 0.000 0.910 251 T CB 0.014 68.899 68.868 0.028 0.000 1.059 251 T HN -0.162 nan 8.240 nan 0.000 0.542 252 L N 2.491 123.717 121.223 0.005 0.000 2.141 252 L HA 0.008 4.347 4.340 -0.001 0.000 0.209 252 L C 2.813 179.672 176.870 -0.019 0.000 1.094 252 L CA 1.618 56.449 54.840 -0.014 0.000 0.763 252 L CB -0.560 41.474 42.059 -0.041 0.000 0.908 252 L HN 0.458 nan 8.230 nan 0.000 0.437 253 S N -1.799 113.894 115.700 -0.011 0.000 2.440 253 S HA -0.142 4.327 4.470 -0.001 0.000 0.238 253 S C 1.682 176.282 174.600 0.001 0.000 1.010 253 S CA 1.099 59.294 58.200 -0.009 0.000 0.972 253 S CB -0.556 62.640 63.200 -0.006 0.000 0.774 253 S HN 0.542 nan 8.310 nan 0.000 0.501 254 S N -0.267 115.439 115.700 0.011 0.000 2.578 254 S HA 0.444 4.913 4.470 -0.001 0.000 0.231 254 S C 0.297 174.919 174.600 0.036 0.000 0.994 254 S CA -0.667 57.545 58.200 0.020 0.000 0.956 254 S CB -0.401 62.810 63.200 0.018 0.000 0.870 254 S HN 0.330 nan 8.310 nan 0.000 0.494 255 M N 3.221 122.849 119.600 0.047 0.000 2.240 255 M HA 0.323 4.802 4.480 -0.001 0.000 0.333 255 M C -2.228 174.140 176.300 0.114 0.000 1.110 255 M CA -1.634 53.724 55.300 0.097 0.000 1.173 255 M CB 0.088 32.770 32.600 0.136 0.000 1.458 255 M HN 0.063 nan 8.290 nan 0.000 0.458 256 P HA 0.156 nan 4.420 nan 0.000 0.274 256 P C -1.218 176.224 177.300 0.237 0.000 1.237 256 P CA -0.414 62.765 63.100 0.132 0.000 0.793 256 P CB 0.357 32.101 31.700 0.074 0.000 0.977 257 N N -0.054 118.752 118.700 0.176 0.000 2.482 257 N HA 0.236 4.975 4.740 -0.001 0.000 0.260 257 N C -0.577 175.039 175.510 0.177 0.000 1.236 257 N CA -0.127 53.065 53.050 0.237 0.000 0.938 257 N CB 0.420 38.996 38.487 0.147 0.000 1.128 257 N HN 0.116 nan 8.380 nan 0.000 0.448 258 V N 0.929 120.976 119.914 0.221 0.000 2.487 258 V HA 0.356 4.476 4.120 -0.001 0.000 0.298 258 V C -0.212 175.921 176.094 0.064 0.000 1.028 258 V CA -0.620 61.689 62.300 0.016 0.000 0.860 258 V CB 1.663 33.407 31.823 -0.131 0.000 0.991 258 V HN 0.571 nan 8.190 nan 0.000 0.427 259 S N 4.369 120.021 115.700 -0.081 0.000 2.482 259 S HA 0.752 5.221 4.470 -0.001 0.000 0.303 259 S C -0.886 173.566 174.600 -0.246 0.000 1.091 259 S CA -0.348 57.842 58.200 -0.018 0.000 1.057 259 S CB 1.091 64.293 63.200 0.003 0.000 1.031 259 S HN 0.446 nan 8.310 nan 0.000 0.485 260 F N 1.612 121.585 119.950 0.038 0.000 2.415 260 F HA 0.330 4.857 4.527 -0.001 0.000 0.348 260 F C 0.974 176.795 175.800 0.035 0.000 1.119 260 F CA -0.625 57.333 58.000 -0.070 0.000 1.069 260 F CB 1.221 40.095 39.000 -0.210 0.000 1.124 260 F HN 0.316 nan 8.300 nan 0.000 0.472 261 T N 5.555 120.182 114.554 0.122 0.000 2.729 261 T HA 0.578 4.927 4.350 -0.001 0.000 0.296 261 T C -0.104 174.682 174.700 0.143 0.000 0.928 261 T CA -0.152 62.028 62.100 0.133 0.000 1.045 261 T CB -0.078 68.823 68.868 0.056 0.000 0.902 261 T HN 0.310 nan 8.240 nan 0.000 0.500 262 I N 1.701 122.414 120.570 0.238 0.000 2.512 262 I HA 0.471 4.640 4.170 -0.001 0.000 0.287 262 I C 1.006 177.262 176.117 0.231 0.000 1.069 262 I CA -0.945 60.451 61.300 0.160 0.000 1.056 262 I CB 1.849 39.824 38.000 -0.042 0.000 1.229 262 I HN 0.806 nan 8.210 nan 0.000 0.429 263 G N 4.045 112.923 108.800 0.129 0.000 2.258 263 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.274 263 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.274 263 G C 1.012 175.977 174.900 0.108 0.000 1.021 263 G CA 0.736 45.904 45.100 0.113 0.000 0.798 263 G HN 1.688 nan 8.290 nan 0.000 0.507 264 G N -1.387 107.472 108.800 0.098 0.000 2.179 264 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.260 264 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.260 264 G C 0.247 175.182 174.900 0.058 0.000 0.977 264 G CA 1.378 46.518 45.100 0.066 0.000 0.641 264 G HN 1.389 nan 8.290 nan 0.000 0.533 265 K N 0.593 121.053 120.400 0.100 0.000 2.207 265 K HA 0.591 4.911 4.320 -0.001 0.000 0.255 265 K C 0.032 176.620 176.600 -0.020 0.000 0.941 265 K CA -0.885 55.400 56.287 -0.004 0.000 0.825 265 K CB 0.753 33.218 32.500 -0.058 0.000 1.119 265 K HN 0.076 nan 8.250 nan 0.000 0.430 266 K N 3.203 123.526 120.400 -0.129 0.000 2.312 266 K HA 0.180 4.500 4.320 -0.001 0.000 0.287 266 K C -1.055 175.405 176.600 -0.233 0.000 1.062 266 K CA -0.186 56.062 56.287 -0.066 0.000 0.934 266 K CB 0.485 32.958 32.500 -0.046 0.000 1.027 266 K HN 0.336 nan 8.250 nan 0.000 0.478 267 F N 1.738 121.696 119.950 0.013 0.000 2.293 267 F HA 0.251 4.777 4.527 -0.001 0.000 0.370 267 F C 1.073 176.981 175.800 0.180 0.000 1.090 267 F CA -0.621 57.343 58.000 -0.059 0.000 1.133 267 F CB 1.189 40.008 39.000 -0.301 0.000 1.360 267 F HN 0.544 nan 8.300 nan 0.000 0.489 268 G N 3.645 112.624 108.800 0.298 0.000 2.476 268 G HA2 0.576 4.535 3.960 -0.001 0.000 0.269 268 G HA3 0.576 4.535 3.960 -0.001 0.000 0.269 268 G C -0.911 174.220 174.900 0.386 0.000 1.195 268 G CA -0.532 44.745 45.100 0.296 0.000 0.843 268 G HN 0.514 nan 8.290 nan 0.000 0.545 269 L N 1.380 122.825 121.223 0.371 0.000 2.356 269 L HA 0.396 4.735 4.340 -0.001 0.000 0.277 269 L C 0.802 177.876 176.870 0.339 0.000 0.996 269 L CA -0.970 54.088 54.840 0.362 0.000 0.822 269 L CB 2.240 44.613 42.059 0.524 0.000 1.256 269 L HN 0.719 nan 8.230 nan 0.000 0.413 270 T N -0.925 113.715 114.554 0.143 0.000 2.882 270 T HA 0.278 4.627 4.350 -0.001 0.000 0.287 270 T C -1.978 172.548 174.700 -0.290 0.000 1.014 270 T CA -1.686 60.423 62.100 0.015 0.000 1.049 270 T CB 1.336 70.179 68.868 -0.043 0.000 1.001 270 T HN 0.289 nan 8.240 nan 0.000 0.525 271 P HA -0.149 nan 4.420 nan 0.000 0.216 271 P C 1.545 178.510 177.300 -0.558 0.000 1.153 271 P CA 0.882 63.379 63.100 -1.004 0.000 0.858 271 P CB 0.024 31.465 31.700 -0.432 0.000 0.789 272 E N -0.063 119.969 120.200 -0.280 0.000 2.209 272 E HA -0.240 4.110 4.350 -0.001 0.000 0.196 272 E C 1.705 178.223 176.600 -0.136 0.000 0.993 272 E CA 1.394 57.697 56.400 -0.162 0.000 0.819 272 E CB -0.066 29.571 29.700 -0.105 0.000 0.745 272 E HN 0.371 nan 8.360 nan 0.000 0.477 273 Q N -1.055 118.657 119.800 -0.146 0.000 2.226 273 Q HA -0.088 4.252 4.340 -0.001 0.000 0.199 273 Q C 1.726 177.729 176.000 0.006 0.000 0.945 273 Q CA 1.099 56.865 55.803 -0.063 0.000 0.861 273 Q CB -0.055 28.661 28.738 -0.037 0.000 0.953 273 Q HN 0.436 nan 8.270 nan 0.000 0.490 274 Y N -1.317 119.009 120.300 0.043 0.000 2.482 274 Y HA 0.310 4.860 4.550 -0.001 0.000 0.270 274 Y C 0.214 176.126 175.900 0.020 0.000 1.152 274 Y CA -0.651 57.453 58.100 0.005 0.000 1.292 274 Y CB 0.349 38.876 38.460 0.112 0.000 1.070 274 Y HN -0.166 nan 8.280 nan 0.000 0.528 275 I N 3.084 123.685 120.570 0.051 0.000 2.331 275 I HA 0.180 4.349 4.170 -0.001 0.000 0.292 275 I C -0.549 175.590 176.117 0.035 0.000 0.998 275 I CA -1.272 60.077 61.300 0.080 0.000 1.267 275 I CB 1.318 39.327 38.000 0.014 0.000 1.386 275 I HN 0.156 nan 8.210 nan 0.000 0.476 276 L N 8.773 130.028 121.223 0.053 0.000 2.278 276 L HA 0.305 4.644 4.340 -0.001 0.000 0.287 276 L C 0.388 177.274 176.870 0.027 0.000 1.072 276 L CA 0.346 55.205 54.840 0.031 0.000 0.819 276 L CB -0.002 42.078 42.059 0.035 0.000 1.176 276 L HN 0.525 nan 8.230 nan 0.000 0.435 277 K N 3.228 123.636 120.400 0.013 0.000 2.760 277 K HA 0.422 4.741 4.320 -0.001 0.000 0.285 277 K C -0.590 176.017 176.600 0.012 0.000 1.016 277 K CA -0.939 55.354 56.287 0.011 0.000 1.087 277 K CB 0.595 33.096 32.500 0.002 0.000 1.427 277 K HN 0.376 nan 8.250 nan 0.000 0.524 278 K N -0.865 119.537 120.400 0.003 0.000 2.238 278 K HA 0.256 4.575 4.320 -0.001 0.000 0.239 278 K C 0.277 176.878 176.600 0.002 0.000 0.987 278 K CA 0.215 56.503 56.287 0.002 0.000 0.857 278 K CB 1.425 33.926 32.500 0.001 0.000 1.154 278 K HN 0.649 nan 8.250 nan 0.000 0.439 279 G N 1.090 109.890 108.800 0.001 0.000 2.389 279 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.319 279 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.319 279 G C -0.484 174.417 174.900 0.002 0.000 0.972 279 G CA 1.595 46.696 45.100 0.001 0.000 0.740 279 G HN 0.690 nan 8.290 nan 0.000 0.516 280 T N -1.779 112.779 114.554 0.008 0.000 3.012 280 T HA 0.063 4.412 4.350 -0.001 0.000 0.422 280 T C -0.732 173.976 174.700 0.013 0.000 1.287 280 T CA -0.268 61.837 62.100 0.009 0.000 0.993 280 T CB -0.083 68.789 68.868 0.007 0.000 1.542 280 T HN 0.608 nan 8.240 nan 0.000 0.429 281 Q N 0.957 120.766 119.800 0.015 0.000 2.274 281 Q HA 0.681 5.020 4.340 -0.001 0.000 0.260 281 Q C -0.671 175.344 176.000 0.025 0.000 0.974 281 Q CA -0.904 54.912 55.803 0.021 0.000 0.876 281 Q CB 1.994 30.745 28.738 0.022 0.000 1.297 281 Q HN 0.706 nan 8.270 nan 0.000 0.446 282 c N 3.152 121.771 118.600 0.032 0.000 2.271 282 c HA 0.526 5.095 4.570 -0.001 0.000 0.323 282 c C -0.349 173.777 174.090 0.060 0.000 1.245 282 c CA -0.620 55.733 56.329 0.041 0.000 1.548 282 c CB -0.632 41.901 42.510 0.038 0.000 2.214 282 c HN 0.639 nan 8.230 nan 0.000 0.477 283 I N 2.708 123.318 120.570 0.066 0.000 2.377 283 I HA 0.311 4.480 4.170 -0.001 0.000 0.293 283 I C 0.733 176.923 176.117 0.121 0.000 0.987 283 I CA 0.381 61.730 61.300 0.081 0.000 1.185 283 I CB 1.643 39.680 38.000 0.062 0.000 1.341 283 I HN 0.614 nan 8.210 nan 0.000 0.455 284 S N 3.742 119.536 115.700 0.156 0.000 2.533 284 S HA 0.228 4.697 4.470 -0.001 0.000 0.282 284 S C 1.316 176.026 174.600 0.183 0.000 1.304 284 S CA 0.003 58.349 58.200 0.242 0.000 1.063 284 S CB 0.446 63.806 63.200 0.268 0.000 0.881 284 S HN 0.876 nan 8.310 nan 0.000 0.493 285 G N 3.813 112.696 108.800 0.139 0.000 3.026 285 G HA2 0.192 4.152 3.960 -0.001 0.000 0.208 285 G HA3 0.192 4.152 3.960 -0.001 0.000 0.208 285 G C -0.157 174.633 174.900 -0.184 0.000 1.169 285 G CA -0.198 44.866 45.100 -0.060 0.000 0.788 285 G HN 0.616 nan 8.290 nan 0.000 0.533 286 F N 1.728 121.769 119.950 0.152 0.000 2.388 286 F HA 0.465 4.992 4.527 -0.001 0.000 0.358 286 F C 0.523 176.384 175.800 0.102 0.000 1.122 286 F CA -0.845 57.251 58.000 0.159 0.000 1.056 286 F CB 1.868 40.949 39.000 0.135 0.000 1.155 286 F HN -0.074 nan 8.300 nan 0.000 0.461 287 T N 0.209 114.898 114.554 0.224 0.000 2.863 287 T HA 0.848 5.198 4.350 -0.001 0.000 0.285 287 T C -0.449 174.277 174.700 0.044 0.000 1.009 287 T CA -1.019 61.148 62.100 0.112 0.000 0.989 287 T CB 1.811 70.721 68.868 0.069 0.000 1.004 287 T HN 0.703 nan 8.240 nan 0.000 0.455 288 A N 4.193 127.015 122.820 0.004 0.000 2.331 288 A HA 0.748 5.067 4.320 -0.001 0.000 0.283 288 A C -0.060 177.477 177.584 -0.078 0.000 1.142 288 A CA -0.856 51.143 52.037 -0.062 0.000 0.812 288 A CB 0.301 19.272 19.000 -0.048 0.000 1.074 288 A HN 1.129 nan 8.150 nan 0.000 0.497 289 M N 3.328 122.846 119.600 -0.137 0.000 2.265 289 M HA 0.238 4.718 4.480 -0.001 0.000 0.262 289 M C -2.287 173.920 176.300 -0.155 0.000 1.026 289 M CA -0.447 54.783 55.300 -0.117 0.000 0.987 289 M CB 1.673 34.214 32.600 -0.097 0.000 1.937 289 M HN 0.595 nan 8.290 nan 0.000 0.481 290 D N 4.723 125.057 120.400 -0.110 0.000 2.396 290 D HA 0.675 5.314 4.640 -0.001 0.000 0.225 290 D C -0.710 175.544 176.300 -0.076 0.000 1.121 290 D CA 0.281 54.219 54.000 -0.103 0.000 0.853 290 D CB 1.581 42.336 40.800 -0.076 0.000 1.043 290 D HN 0.710 nan 8.370 nan 0.000 0.500 291 A N 1.938 124.709 122.820 -0.082 0.000 2.572 291 A HA 0.718 5.037 4.320 -0.001 0.000 0.295 291 A C -0.554 177.004 177.584 -0.043 0.000 1.072 291 A CA -0.648 51.357 52.037 -0.052 0.000 0.691 291 A CB 2.007 20.980 19.000 -0.046 0.000 1.291 291 A HN 0.240 nan 8.150 nan 0.000 0.404 292 T N 1.714 116.254 114.554 -0.024 0.000 2.841 292 T HA 0.602 4.952 4.350 -0.001 0.000 0.285 292 T C -0.984 173.714 174.700 -0.002 0.000 0.991 292 T CA -0.242 61.851 62.100 -0.011 0.000 0.966 292 T CB 1.065 69.928 68.868 -0.009 0.000 0.962 292 T HN 0.835 nan 8.240 nan 0.000 0.438 296 G N -0.428 108.386 108.800 0.023 0.000 2.788 296 G HA2 0.618 4.577 3.960 -0.001 0.000 0.293 296 G HA3 0.618 4.577 3.960 -0.001 0.000 0.293 296 G C -3.062 171.855 174.900 0.028 0.000 1.392 296 G CA -1.033 44.083 45.100 0.027 0.000 0.810 296 G HN -0.282 nan 8.290 nan 0.000 0.508 297 P HA 0.292 nan 4.420 nan 0.000 0.264 297 P C -0.677 176.646 177.300 0.037 0.000 1.193 297 P CA -0.056 63.050 63.100 0.010 0.000 0.763 297 P CB 0.883 32.593 31.700 0.017 0.000 0.810 298 L N 5.201 126.411 121.223 -0.022 0.000 2.322 298 L HA 0.601 4.940 4.340 -0.001 0.000 0.281 298 L C -1.399 175.439 176.870 -0.053 0.000 1.014 298 L CA -0.375 54.477 54.840 0.021 0.000 0.815 298 L CB 0.831 42.894 42.059 0.007 0.000 1.247 298 L HN 0.309 nan 8.230 nan 0.000 0.421 299 W N 5.414 126.716 121.300 0.003 0.000 2.551 299 W HA 0.615 5.274 4.660 -0.001 0.000 0.330 299 W C -0.502 175.988 176.519 -0.049 0.000 1.063 299 W CA -0.303 57.038 57.345 -0.008 0.000 1.222 299 W CB 1.293 30.743 29.460 -0.016 0.000 1.349 299 W HN 0.252 nan 8.180 nan 0.000 0.536 300 I N 4.714 125.398 120.570 0.191 0.000 2.312 300 I HA 0.216 4.385 4.170 -0.001 0.000 0.290 300 I C -0.417 175.747 176.117 0.078 0.000 1.008 300 I CA -0.700 60.661 61.300 0.103 0.000 1.226 300 I CB 0.435 38.473 38.000 0.063 0.000 1.371 300 I HN 0.105 nan 8.210 nan 0.000 0.468 301 L N 6.948 128.149 121.223 -0.037 0.000 2.288 301 L HA 0.445 4.784 4.340 -0.001 0.000 0.283 301 L C 0.937 177.807 176.870 -0.000 0.000 1.072 301 L CA -0.281 54.457 54.840 -0.169 0.000 0.862 301 L CB 0.588 42.298 42.059 -0.583 0.000 1.245 301 L HN 0.703 nan 8.230 nan 0.000 0.432 302 G N 0.921 109.747 108.800 0.043 0.000 2.531 302 G HA2 0.079 4.039 3.960 -0.001 0.000 0.253 302 G HA3 0.079 4.039 3.960 -0.001 0.000 0.253 302 G C 0.413 175.375 174.900 0.103 0.000 1.439 302 G CA -0.247 44.898 45.100 0.074 0.000 1.056 302 G HN 0.502 nan 8.290 nan 0.000 0.555 303 D N -0.912 119.534 120.400 0.077 0.000 2.182 303 D HA -0.133 4.506 4.640 -0.001 0.000 0.201 303 D C 2.668 179.005 176.300 0.062 0.000 0.986 303 D CA 0.634 54.676 54.000 0.070 0.000 0.847 303 D CB -0.370 40.456 40.800 0.044 0.000 0.942 303 D HN 0.041 nan 8.370 nan 0.000 0.467 304 V N 0.484 120.430 119.914 0.053 0.000 2.380 304 V HA -0.263 3.856 4.120 -0.001 0.000 0.251 304 V C 2.079 178.217 176.094 0.074 0.000 1.063 304 V CA 1.459 63.783 62.300 0.040 0.000 1.055 304 V CB -0.448 31.377 31.823 0.003 0.000 0.657 304 V HN 0.129 nan 8.190 nan 0.000 0.455 305 F N -0.706 119.216 119.950 -0.047 0.000 2.270 305 F HA 0.038 4.564 4.527 -0.001 0.000 0.295 305 F C 2.216 178.031 175.800 0.025 0.000 1.087 305 F CA 1.241 59.216 58.000 -0.042 0.000 1.365 305 F CB -0.019 38.856 39.000 -0.208 0.000 1.056 305 F HN 0.017 nan 8.300 nan 0.000 0.506 306 M N -0.558 119.152 119.600 0.183 0.000 2.619 306 M HA -0.053 4.426 4.480 -0.001 0.000 0.251 306 M C 1.956 178.285 176.300 0.049 0.000 1.106 306 M CA 0.811 56.208 55.300 0.162 0.000 1.086 306 M CB -0.162 32.568 32.600 0.216 0.000 1.465 306 M HN 0.070 nan 8.290 nan 0.000 0.506 307 R N 0.774 121.266 120.500 -0.013 0.000 2.051 307 R HA -0.049 4.290 4.340 -0.001 0.000 0.225 307 R C -0.566 175.649 176.300 -0.143 0.000 1.155 307 R CA 1.260 57.329 56.100 -0.051 0.000 0.945 307 R CB -1.403 28.869 30.300 -0.047 0.000 0.840 307 R HN 0.219 nan 8.270 nan 0.000 0.432 308 P HA -0.077 nan 4.420 nan 0.000 0.233 308 P C -0.605 176.231 177.300 -0.773 0.000 1.167 308 P CA 1.137 63.918 63.100 -0.531 0.000 0.770 308 P CB 0.241 31.518 31.700 -0.705 0.000 0.837 309 Y N -0.084 120.095 120.300 -0.202 0.000 2.376 309 Y HA 0.267 4.816 4.550 -0.001 0.000 0.326 309 Y C 0.910 176.871 175.900 0.102 0.000 0.970 309 Y CA -1.571 56.475 58.100 -0.091 0.000 1.248 309 Y CB 0.183 38.398 38.460 -0.408 0.000 1.117 309 Y HN -0.011 nan 8.280 nan 0.000 0.476 310 H N 2.973 122.157 119.070 0.190 0.000 3.034 310 H HA 0.142 4.698 4.556 -0.001 0.000 0.324 310 H C -0.806 174.635 175.328 0.189 0.000 1.015 310 H CA 0.864 57.006 56.048 0.156 0.000 1.429 310 H CB 0.712 30.537 29.762 0.105 0.000 1.429 310 H HN 0.642 nan 8.280 nan 0.000 0.585 311 T N 5.875 120.282 114.554 -0.245 0.000 2.824 311 T HA 0.317 4.666 4.350 -0.001 0.000 0.282 311 T C -0.441 174.033 174.700 -0.376 0.000 0.993 311 T CA -0.705 61.251 62.100 -0.240 0.000 0.967 311 T CB 1.622 70.405 68.868 -0.141 0.000 0.960 311 T HN 0.364 nan 8.240 nan 0.000 0.441 312 V N 3.895 123.554 119.914 -0.424 0.000 2.384 312 V HA 0.472 4.591 4.120 -0.001 0.000 0.287 312 V C -0.939 174.853 176.094 -0.502 0.000 1.020 312 V CA -0.820 61.318 62.300 -0.271 0.000 0.850 312 V CB 0.787 32.549 31.823 -0.102 0.000 0.987 312 V HN 0.818 nan 8.190 nan 0.000 0.436 313 F N 2.908 122.808 119.950 -0.083 0.000 2.313 313 F HA 0.371 4.898 4.527 -0.000 0.000 0.369 313 F C 0.460 176.259 175.800 -0.001 0.000 1.109 313 F CA -0.579 57.389 58.000 -0.053 0.000 1.132 313 F CB 0.902 39.885 39.000 -0.028 0.000 1.291 313 F HN 0.405 nan 8.300 nan 0.000 0.496 314 D N 2.985 123.437 120.400 0.087 0.000 2.456 314 D HA 0.003 4.642 4.640 -0.001 0.000 0.219 314 D C 0.625 176.992 176.300 0.112 0.000 1.126 314 D CA -0.127 53.921 54.000 0.080 0.000 0.890 314 D CB 0.254 41.057 40.800 0.006 0.000 1.025 314 D HN 0.539 nan 8.370 nan 0.000 0.511 315 Y N 3.211 123.535 120.300 0.040 0.000 2.184 315 Y HA 0.024 4.573 4.550 -0.001 0.000 0.290 315 Y C 2.148 178.058 175.900 0.016 0.000 1.129 315 Y CA 2.062 60.180 58.100 0.030 0.000 1.144 315 Y CB -0.094 38.382 38.460 0.027 0.000 0.995 315 Y HN 0.435 nan 8.280 nan 0.000 0.513 316 G N -0.252 108.622 108.800 0.124 0.000 2.442 316 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.219 316 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.219 316 G C 1.218 176.087 174.900 -0.051 0.000 1.141 316 G CA 1.381 46.502 45.100 0.035 0.000 0.763 316 G HN 0.540 nan 8.290 nan 0.000 0.554 317 N N -0.403 118.273 118.700 -0.041 0.000 2.236 317 N HA 0.326 5.066 4.740 -0.001 0.000 0.196 317 N C 0.029 175.494 175.510 -0.075 0.000 1.114 317 N CA -0.308 52.712 53.050 -0.050 0.000 0.859 317 N CB 0.387 38.858 38.487 -0.026 0.000 0.982 317 N HN 0.097 nan 8.380 nan 0.000 0.493 318 L N 1.287 122.447 121.223 -0.105 0.000 3.823 318 L HA -0.225 4.114 4.340 -0.001 0.000 0.525 318 L C -1.236 175.595 176.870 -0.064 0.000 1.247 318 L CA 0.351 55.129 54.840 -0.104 0.000 0.776 318 L CB -1.510 40.471 42.059 -0.131 0.000 1.443 318 L HN 0.232 nan 8.230 nan 0.000 0.831 319 L N -0.314 120.875 121.223 -0.056 0.000 2.350 319 L HA 0.848 5.187 4.340 -0.001 0.000 0.260 319 L C -0.169 176.617 176.870 -0.140 0.000 1.015 319 L CA -1.067 53.722 54.840 -0.084 0.000 0.821 319 L CB 2.265 44.276 42.059 -0.081 0.000 1.370 319 L HN -0.179 nan 8.230 nan 0.000 0.416 320 V N 0.320 120.092 119.914 -0.236 0.000 2.555 320 V HA 0.813 4.932 4.120 -0.001 0.000 0.302 320 V C 0.216 175.964 176.094 -0.576 0.000 1.038 320 V CA -0.416 61.591 62.300 -0.489 0.000 0.887 320 V CB 1.677 33.164 31.823 -0.559 0.000 0.991 320 V HN 0.878 nan 8.190 nan 0.000 0.434 321 G N 2.778 111.163 108.800 -0.691 0.000 2.495 321 G HA2 0.766 4.725 3.960 -0.001 0.000 0.318 321 G HA3 0.766 4.725 3.960 -0.001 0.000 0.318 321 G C -1.662 172.848 174.900 -0.649 0.000 1.257 321 G CA -0.364 44.433 45.100 -0.503 0.000 0.962 321 G HN 0.340 nan 8.290 nan 0.000 0.483 322 F N 0.518 120.441 119.950 -0.045 0.000 2.540 322 F HA 0.780 5.306 4.527 -0.001 0.000 0.317 322 F C 0.407 176.342 175.800 0.225 0.000 1.104 322 F CA -0.875 57.139 58.000 0.024 0.000 0.913 322 F CB 2.643 41.487 39.000 -0.261 0.000 1.170 322 F HN 0.712 nan 8.300 nan 0.000 0.450 323 A N 1.681 124.793 122.820 0.486 0.000 2.498 323 A HA 0.560 4.879 4.320 -0.001 0.000 0.298 323 A C -0.745 177.109 177.584 0.450 0.000 1.075 323 A CA -0.853 51.429 52.037 0.409 0.000 0.714 323 A CB 1.304 20.439 19.000 0.224 0.000 1.299 323 A HN 0.749 nan 8.150 nan 0.000 0.407 324 E N 1.313 121.722 120.200 0.348 0.000 2.585 324 E HA 0.298 4.647 4.350 -0.001 0.000 0.252 324 E C 0.495 177.141 176.600 0.077 0.000 0.981 324 E CA 0.146 56.648 56.400 0.171 0.000 0.943 324 E CB 0.455 30.212 29.700 0.094 0.000 0.923 324 E HN 0.818 nan 8.360 nan 0.000 0.486 325 A N 3.506 126.327 122.820 0.002 0.000 2.366 325 A HA 0.577 4.896 4.320 -0.001 0.000 0.249 325 A C -0.161 177.414 177.584 -0.015 0.000 1.084 325 A CA 0.359 52.412 52.037 0.027 0.000 0.794 325 A CB 0.876 19.874 19.000 -0.003 0.000 1.034 325 A HN 0.798 nan 8.150 nan 0.000 0.491 326 A N 0.000 122.819 122.820 -0.002 0.000 2.254 326 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 326 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 326 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486