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 1lb2_1_E DATA FIRST_RESID 250 DATA SEQUENCE DPILLRPVDD LELTVRSANC LKAEAIHYIG DLVQRTEVEL LKTPNLGKKS DATA SEQUENCE LTEIKDVLAS RGLSLG 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 250 D HA 0.000 nan 4.640 nan 0.000 0.175 250 D C 0.000 176.298 176.300 -0.004 0.000 2.045 250 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 250 D CB 0.000 40.801 40.800 0.001 0.000 0.688 251 P HA 0.038 nan 4.420 nan 0.000 0.220 251 P C 1.387 178.693 177.300 0.010 0.000 1.152 251 P CA 0.745 63.846 63.100 0.001 0.000 0.812 251 P CB 0.464 32.165 31.700 0.003 0.000 0.792 252 I N -0.173 120.405 120.570 0.014 0.000 2.286 252 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 252 I C 2.517 178.656 176.117 0.036 0.000 1.104 252 I CA 0.729 62.044 61.300 0.025 0.000 1.397 252 I CB -0.618 37.395 38.000 0.022 0.000 1.072 252 I HN -0.142 nan 8.210 nan 0.000 0.417 253 L N 0.786 122.025 121.223 0.027 0.000 2.642 253 L HA -0.174 4.166 4.340 -0.000 0.000 0.236 253 L C 1.910 178.798 176.870 0.030 0.000 1.169 253 L CA 0.568 55.428 54.840 0.034 0.000 0.851 253 L CB 0.068 42.137 42.059 0.016 0.000 0.968 253 L HN 0.220 nan 8.230 nan 0.000 0.453 254 L N -0.850 120.384 121.223 0.018 0.000 2.168 254 L HA 0.060 4.400 4.340 -0.000 0.000 0.203 254 L C 1.391 178.319 176.870 0.097 0.000 1.078 254 L CA 0.766 55.594 54.840 -0.019 0.000 0.780 254 L CB -0.885 41.161 42.059 -0.022 0.000 0.939 254 L HN 0.137 nan 8.230 nan 0.000 0.451 255 R N 1.564 122.139 120.500 0.125 0.000 2.698 255 R HA 0.094 4.434 4.340 -0.000 0.000 0.266 255 R C -2.332 174.122 176.300 0.256 0.000 1.026 255 R CA -1.252 54.947 56.100 0.166 0.000 1.102 255 R CB -0.154 30.200 30.300 0.090 0.000 0.978 255 R HN -0.001 nan 8.270 nan 0.000 0.436 256 P HA -0.022 nan 4.420 nan 0.000 0.277 256 P C 0.658 177.965 177.300 0.011 0.000 1.240 256 P CA -0.230 62.888 63.100 0.029 0.000 0.798 256 P CB 0.936 32.559 31.700 -0.129 0.000 0.979 257 V N -0.091 119.809 119.914 -0.023 0.000 2.282 257 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 257 V C 1.750 177.836 176.094 -0.013 0.000 1.057 257 V CA 2.277 64.570 62.300 -0.011 0.000 1.032 257 V CB -1.788 30.015 31.823 -0.032 0.000 0.645 257 V HN 0.423 nan 8.190 nan 0.000 0.447 258 D N 0.737 121.120 120.400 -0.028 0.000 2.157 258 D HA -0.305 4.335 4.640 -0.000 0.000 0.191 258 D C 1.853 178.148 176.300 -0.008 0.000 1.004 258 D CA 2.370 56.358 54.000 -0.020 0.000 0.854 258 D CB -0.464 40.316 40.800 -0.032 0.000 0.936 258 D HN 0.684 nan 8.370 nan 0.000 0.446 259 D N -0.009 120.391 120.400 -0.001 0.000 2.384 259 D HA -0.065 4.575 4.640 -0.000 0.000 0.222 259 D C 1.981 178.288 176.300 0.012 0.000 0.976 259 D CA 0.129 54.135 54.000 0.011 0.000 0.915 259 D CB -0.094 40.721 40.800 0.026 0.000 0.896 259 D HN 0.147 nan 8.370 nan 0.000 0.523 260 L N 0.010 121.238 121.223 0.009 0.000 2.307 260 L HA 0.071 4.411 4.340 -0.000 0.000 0.211 260 L C -0.154 176.718 176.870 0.004 0.000 1.099 260 L CA 0.186 55.031 54.840 0.008 0.000 0.816 260 L CB 0.010 42.074 42.059 0.008 0.000 0.952 260 L HN -0.050 nan 8.230 nan 0.000 0.455 261 E N -0.280 119.920 120.200 0.001 0.000 6.936 261 E HA -0.228 4.122 4.350 -0.000 0.000 0.409 261 E C -0.367 176.233 176.600 -0.001 0.000 0.654 261 E CA 0.577 56.977 56.400 -0.000 0.000 0.939 261 E CB -0.446 29.254 29.700 0.001 0.000 0.900 261 E HN 0.270 nan 8.360 nan 0.000 0.312 262 L N 0.849 122.071 121.223 -0.002 0.000 3.785 262 L HA 0.554 4.894 4.340 -0.000 0.000 0.203 262 L C 0.725 177.594 176.870 -0.003 0.000 1.234 262 L CA 0.003 54.841 54.840 -0.002 0.000 1.539 262 L CB 0.177 42.233 42.059 -0.004 0.000 1.841 262 L HN 0.579 nan 8.230 nan 0.000 0.835 263 T N -2.291 112.261 114.554 -0.004 0.000 3.032 263 T HA 0.385 4.735 4.350 -0.000 0.000 0.312 263 T C 0.704 175.401 174.700 -0.004 0.000 1.078 263 T CA -0.490 61.608 62.100 -0.004 0.000 1.028 263 T CB 1.822 70.688 68.868 -0.004 0.000 1.091 263 T HN -0.001 nan 8.240 nan 0.000 0.457 264 V N 3.117 123.029 119.914 -0.004 0.000 2.252 264 V HA -0.295 3.825 4.120 -0.000 0.000 0.255 264 V C 2.908 178.999 176.094 -0.005 0.000 1.071 264 V CA 2.632 64.930 62.300 -0.004 0.000 1.050 264 V CB -1.167 30.654 31.823 -0.003 0.000 0.654 264 V HN 1.041 nan 8.190 nan 0.000 0.448 265 R N 0.964 121.462 120.500 -0.005 0.000 2.103 265 R HA -0.242 4.098 4.340 -0.000 0.000 0.234 265 R C 2.614 178.910 176.300 -0.007 0.000 1.132 265 R CA 2.691 58.788 56.100 -0.005 0.000 0.925 265 R CB -0.595 29.702 30.300 -0.005 0.000 0.842 265 R HN 0.715 nan 8.270 nan 0.000 0.430 266 S N 0.411 116.106 115.700 -0.007 0.000 2.399 266 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 266 S C 2.145 176.738 174.600 -0.012 0.000 1.022 266 S CA 0.915 59.109 58.200 -0.010 0.000 0.983 266 S CB -0.494 62.701 63.200 -0.009 0.000 0.803 266 S HN 0.549 nan 8.310 nan 0.000 0.480 267 A N 3.467 126.281 122.820 -0.010 0.000 1.837 267 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 267 A C 2.040 179.617 177.584 -0.011 0.000 1.210 267 A CA 2.037 54.068 52.037 -0.011 0.000 0.632 267 A CB -1.555 17.440 19.000 -0.007 0.000 0.843 267 A HN 0.567 nan 8.150 nan 0.000 0.448 268 N N -0.701 117.994 118.700 -0.007 0.000 2.242 268 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 268 N C 1.484 176.988 175.510 -0.009 0.000 1.005 268 N CA 1.696 54.742 53.050 -0.005 0.000 0.877 268 N CB -0.697 37.787 38.487 -0.004 0.000 0.983 268 N HN 0.597 nan 8.380 nan 0.000 0.439 269 C N -0.078 119.214 119.300 -0.013 0.000 2.610 269 C HA 0.025 4.485 4.460 -0.000 0.000 0.285 269 C C 2.557 177.530 174.990 -0.029 0.000 1.267 269 C CA 0.123 59.130 59.018 -0.018 0.000 1.716 269 C CB -1.253 26.477 27.740 -0.017 0.000 2.117 269 C HN 0.428 nan 8.230 nan 0.000 0.481 270 L N 1.164 122.366 121.223 -0.035 0.000 1.997 270 L HA -0.268 4.072 4.340 -0.000 0.000 0.216 270 L C 2.617 179.442 176.870 -0.075 0.000 1.074 270 L CA 2.077 56.881 54.840 -0.059 0.000 0.763 270 L CB -0.955 41.072 42.059 -0.054 0.000 0.890 270 L HN 0.454 nan 8.230 nan 0.000 0.434 271 K N 0.541 120.917 120.400 -0.038 0.000 2.001 271 K HA -0.266 4.054 4.320 -0.000 0.000 0.223 271 K C 1.731 178.335 176.600 0.006 0.000 1.055 271 K CA 2.130 58.416 56.287 -0.002 0.000 0.965 271 K CB -0.285 32.223 32.500 0.014 0.000 0.730 271 K HN 0.305 nan 8.250 nan 0.000 0.449 272 A N 0.233 123.053 122.820 0.001 0.000 2.261 272 A HA -0.035 4.285 4.320 -0.000 0.000 0.208 272 A C 1.338 178.914 177.584 -0.014 0.000 1.223 272 A CA 0.931 52.971 52.037 0.006 0.000 0.833 272 A CB -0.164 18.838 19.000 0.004 0.000 0.830 272 A HN 0.508 nan 8.150 nan 0.000 0.483 273 E N -1.015 119.159 120.200 -0.045 0.000 2.498 273 E HA 0.426 4.776 4.350 -0.000 0.000 0.203 273 E C 0.563 177.099 176.600 -0.106 0.000 1.013 273 E CA 0.696 57.061 56.400 -0.059 0.000 0.927 273 E CB -0.072 29.593 29.700 -0.059 0.000 1.012 273 E HN 0.908 nan 8.360 nan 0.000 0.482 274 A N 0.614 123.333 122.820 -0.169 0.000 2.876 274 A HA -0.134 4.186 4.320 -0.000 0.000 0.287 274 A C -0.264 176.965 177.584 -0.593 0.000 1.455 274 A CA 0.819 52.639 52.037 -0.361 0.000 0.744 274 A CB -2.182 16.752 19.000 -0.110 0.000 1.041 274 A HN 0.150 nan 8.150 nan 0.000 0.500 275 I N 1.496 121.710 120.570 -0.592 0.000 2.502 275 I HA 0.321 4.491 4.170 -0.000 0.000 0.276 275 I C 0.949 176.819 176.117 -0.412 0.000 1.057 275 I CA -0.335 60.735 61.300 -0.383 0.000 1.163 275 I CB 0.125 38.020 38.000 -0.174 0.000 1.288 275 I HN 0.433 nan 8.210 nan 0.000 0.479 276 H N 3.858 122.849 119.070 -0.131 0.000 2.520 276 H HA 0.194 4.750 4.556 -0.000 0.000 0.279 276 H C -0.382 174.612 175.328 -0.556 0.000 0.990 276 H CA 0.757 56.586 56.048 -0.365 0.000 1.288 276 H CB 0.438 29.893 29.762 -0.510 0.000 1.446 276 H HN 0.325 nan 8.280 nan 0.000 0.538 277 Y N 0.428 120.780 120.300 0.085 0.000 2.446 277 Y HA 0.142 4.692 4.550 0.000 0.000 0.345 277 Y C 1.380 177.292 175.900 0.020 0.000 0.984 277 Y CA -1.187 56.944 58.100 0.051 0.000 1.058 277 Y CB 1.333 39.822 38.460 0.049 0.000 1.220 277 Y HN -0.131 nan 8.280 nan 0.000 0.455 278 I N -0.444 120.222 120.570 0.161 0.000 2.908 278 I HA -0.052 4.118 4.170 -0.000 0.000 0.271 278 I C 1.505 177.671 176.117 0.081 0.000 1.275 278 I CA 1.804 63.157 61.300 0.087 0.000 1.446 278 I CB -0.784 37.255 38.000 0.066 0.000 1.092 278 I HN 0.702 nan 8.210 nan 0.000 0.482 279 G N 1.060 109.932 108.800 0.119 0.000 2.499 279 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.213 279 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.213 279 G C 1.125 176.063 174.900 0.064 0.000 1.230 279 G CA 0.779 45.925 45.100 0.077 0.000 0.813 279 G HN 0.458 nan 8.290 nan 0.000 0.542 280 D N 0.543 120.997 120.400 0.090 0.000 2.200 280 D HA -0.196 4.444 4.640 -0.000 0.000 0.192 280 D C 2.247 178.557 176.300 0.016 0.000 1.008 280 D CA 1.052 55.081 54.000 0.049 0.000 0.872 280 D CB -0.618 40.205 40.800 0.039 0.000 0.923 280 D HN 0.267 nan 8.370 nan 0.000 0.447 281 L N 0.624 121.857 121.223 0.016 0.000 1.925 281 L HA -0.169 4.171 4.340 -0.000 0.000 0.215 281 L C 2.353 179.227 176.870 0.006 0.000 1.082 281 L CA 1.294 56.135 54.840 0.002 0.000 0.764 281 L CB -0.574 41.488 42.059 0.004 0.000 0.887 281 L HN -0.082 nan 8.230 nan 0.000 0.432 282 V N 0.199 120.121 119.914 0.013 0.000 2.736 282 V HA -0.361 3.759 4.120 -0.000 0.000 0.262 282 V C 2.447 178.546 176.094 0.008 0.000 1.114 282 V CA 1.932 64.239 62.300 0.011 0.000 1.133 282 V CB -1.149 30.683 31.823 0.014 0.000 0.703 282 V HN 0.610 nan 8.190 nan 0.000 0.495 283 Q N -0.081 119.724 119.800 0.009 0.000 2.297 283 Q HA -0.054 4.286 4.340 -0.000 0.000 0.204 283 Q C 0.769 176.770 176.000 0.002 0.000 0.962 283 Q CA 0.579 56.386 55.803 0.007 0.000 0.879 283 Q CB 0.025 28.769 28.738 0.009 0.000 0.947 283 Q HN 0.607 nan 8.270 nan 0.000 0.462 284 R N 1.416 121.915 120.500 -0.000 0.000 2.532 284 R HA 0.299 4.639 4.340 -0.000 0.000 0.272 284 R C 0.485 176.784 176.300 -0.003 0.000 1.032 284 R CA -0.075 56.023 56.100 -0.003 0.000 1.089 284 R CB 0.354 30.649 30.300 -0.008 0.000 1.098 284 R HN 0.009 nan 8.270 nan 0.000 0.526 285 T N -2.783 111.769 114.554 -0.003 0.000 2.923 285 T HA 0.258 4.608 4.350 -0.000 0.000 0.281 285 T C 1.073 175.771 174.700 -0.004 0.000 0.995 285 T CA -0.857 61.242 62.100 -0.002 0.000 0.985 285 T CB 1.402 70.269 68.868 -0.002 0.000 1.114 285 T HN 0.492 nan 8.240 nan 0.000 0.548 286 E N -0.132 120.067 120.200 -0.003 0.000 2.019 286 E HA -0.195 4.155 4.350 -0.000 0.000 0.208 286 E C 2.171 178.769 176.600 -0.004 0.000 1.030 286 E CA 1.593 57.990 56.400 -0.004 0.000 0.856 286 E CB -0.653 29.045 29.700 -0.003 0.000 0.781 286 E HN 0.462 nan 8.360 nan 0.000 0.471 287 V N 1.851 121.763 119.914 -0.004 0.000 2.357 287 V HA -0.338 3.782 4.120 -0.000 0.000 0.257 287 V C 1.962 178.053 176.094 -0.005 0.000 1.082 287 V CA 2.202 64.500 62.300 -0.004 0.000 1.078 287 V CB -0.376 31.445 31.823 -0.003 0.000 0.663 287 V HN 0.295 nan 8.190 nan 0.000 0.455 288 E N 0.289 120.486 120.200 -0.005 0.000 2.049 288 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 288 E C 2.009 178.603 176.600 -0.009 0.000 1.007 288 E CA 2.135 58.531 56.400 -0.007 0.000 0.809 288 E CB -0.605 29.090 29.700 -0.007 0.000 0.749 288 E HN 0.677 nan 8.360 nan 0.000 0.450 289 L N 0.410 121.627 121.223 -0.010 0.000 2.179 289 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 289 L C 2.371 179.236 176.870 -0.010 0.000 1.096 289 L CA 0.644 55.477 54.840 -0.012 0.000 0.779 289 L CB -0.782 41.270 42.059 -0.013 0.000 0.922 289 L HN 0.031 nan 8.230 nan 0.000 0.443 290 L N 0.533 121.752 121.223 -0.008 0.000 2.263 290 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 290 L C 2.161 179.027 176.870 -0.006 0.000 1.111 290 L CA 1.567 56.403 54.840 -0.006 0.000 0.773 290 L CB -0.960 41.096 42.059 -0.005 0.000 0.906 290 L HN 0.414 nan 8.230 nan 0.000 0.439 291 K N -0.853 119.543 120.400 -0.007 0.000 2.418 291 K HA 0.055 4.375 4.320 -0.000 0.000 0.195 291 K C 0.730 177.326 176.600 -0.007 0.000 1.035 291 K CA 0.016 56.299 56.287 -0.006 0.000 1.003 291 K CB -0.542 31.955 32.500 -0.006 0.000 0.793 291 K HN 0.236 nan 8.250 nan 0.000 0.494 292 T N 4.237 118.785 114.554 -0.009 0.000 2.888 292 T HA 0.129 4.479 4.350 -0.000 0.000 0.301 292 T C -2.466 172.229 174.700 -0.009 0.000 1.001 292 T CA -1.046 61.047 62.100 -0.011 0.000 1.147 292 T CB 0.822 69.682 68.868 -0.014 0.000 0.931 292 T HN -0.062 nan 8.240 nan 0.000 0.541 293 P HA 0.154 nan 4.420 nan 0.000 0.266 293 P C 0.330 177.626 177.300 -0.007 0.000 1.195 293 P CA 0.040 63.136 63.100 -0.006 0.000 0.768 293 P CB 0.230 31.927 31.700 -0.005 0.000 0.838 294 N N -0.964 117.733 118.700 -0.005 0.000 2.815 294 N HA -0.220 4.520 4.740 -0.000 0.000 0.247 294 N C -0.439 175.067 175.510 -0.006 0.000 1.030 294 N CA 0.778 53.825 53.050 -0.005 0.000 0.881 294 N CB -1.808 36.676 38.487 -0.005 0.000 1.134 294 N HN 0.334 nan 8.380 nan 0.000 0.582 295 L N 0.082 121.301 121.223 -0.007 0.000 2.298 295 L HA 0.702 5.042 4.340 -0.000 0.000 0.284 295 L C 0.768 177.634 176.870 -0.006 0.000 1.013 295 L CA -0.352 54.484 54.840 -0.008 0.000 0.824 295 L CB 0.807 42.860 42.059 -0.010 0.000 1.221 295 L HN 0.196 nan 8.230 nan 0.000 0.418 296 G N 2.659 111.455 108.800 -0.005 0.000 3.214 296 G HA2 0.156 4.116 3.960 -0.000 0.000 0.188 296 G HA3 0.156 4.116 3.960 -0.000 0.000 0.188 296 G C 0.006 174.904 174.900 -0.004 0.000 1.126 296 G CA -0.132 44.965 45.100 -0.004 0.000 0.796 296 G HN 0.526 nan 8.290 nan 0.000 0.631 297 K N 0.156 120.554 120.400 -0.003 0.000 1.978 297 K HA -0.014 4.306 4.320 -0.000 0.000 0.214 297 K C 2.285 178.883 176.600 -0.003 0.000 1.049 297 K CA 1.884 58.169 56.287 -0.003 0.000 0.939 297 K CB -0.279 32.220 32.500 -0.002 0.000 0.721 297 K HN 0.222 nan 8.250 nan 0.000 0.441 298 K N 0.466 120.864 120.400 -0.003 0.000 2.057 298 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 298 K C 2.270 178.868 176.600 -0.003 0.000 1.049 298 K CA 1.428 57.714 56.287 -0.003 0.000 0.931 298 K CB -0.311 32.187 32.500 -0.002 0.000 0.714 298 K HN 0.195 nan 8.250 nan 0.000 0.440 299 S N 1.797 117.494 115.700 -0.004 0.000 2.398 299 S HA -0.206 4.264 4.470 -0.000 0.000 0.220 299 S C 1.936 176.533 174.600 -0.005 0.000 1.038 299 S CA 1.531 59.728 58.200 -0.005 0.000 1.080 299 S CB -0.607 62.590 63.200 -0.006 0.000 1.039 299 S HN 0.301 nan 8.310 nan 0.000 0.419 300 L N 1.693 122.913 121.223 -0.005 0.000 1.991 300 L HA -0.226 4.114 4.340 -0.000 0.000 0.221 300 L C 2.273 179.141 176.870 -0.003 0.000 1.079 300 L CA 2.364 57.201 54.840 -0.005 0.000 0.778 300 L CB -1.493 40.564 42.059 -0.004 0.000 0.893 300 L HN 0.290 nan 8.230 nan 0.000 0.437 301 T N -0.906 113.646 114.554 -0.003 0.000 2.778 301 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 301 T C 1.697 176.396 174.700 -0.002 0.000 1.050 301 T CA 1.574 63.673 62.100 -0.002 0.000 1.137 301 T CB -0.280 68.587 68.868 -0.002 0.000 0.860 301 T HN 0.440 nan 8.240 nan 0.000 0.468 302 E N 1.121 121.320 120.200 -0.002 0.000 2.016 302 E HA 0.041 4.391 4.350 -0.000 0.000 0.190 302 E C 2.044 178.643 176.600 -0.002 0.000 0.985 302 E CA 0.884 57.283 56.400 -0.002 0.000 0.802 302 E CB -0.591 29.108 29.700 -0.003 0.000 0.762 302 E HN 0.477 nan 8.360 nan 0.000 0.448 303 I N 0.699 121.267 120.570 -0.003 0.000 2.381 303 I HA -0.356 3.814 4.170 -0.000 0.000 0.255 303 I C 2.225 178.341 176.117 -0.001 0.000 1.140 303 I CA 1.317 62.615 61.300 -0.003 0.000 1.404 303 I CB -0.209 37.788 38.000 -0.005 0.000 1.075 303 I HN 0.113 nan 8.210 nan 0.000 0.433 304 K N 0.364 120.763 120.400 -0.001 0.000 1.991 304 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 304 K C 1.702 178.303 176.600 0.001 0.000 1.045 304 K CA 1.304 57.591 56.287 -0.000 0.000 0.937 304 K CB -0.175 32.325 32.500 -0.001 0.000 0.720 304 K HN 0.228 nan 8.250 nan 0.000 0.438 305 D N 0.898 121.299 120.400 0.000 0.000 2.265 305 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 305 D C 1.918 178.219 176.300 0.002 0.000 0.977 305 D CA 1.274 55.274 54.000 0.001 0.000 0.871 305 D CB -0.008 40.792 40.800 0.001 0.000 0.925 305 D HN 0.118 nan 8.370 nan 0.000 0.485 306 V N -0.875 119.040 119.914 0.002 0.000 2.346 306 V HA -0.149 3.971 4.120 -0.000 0.000 0.244 306 V C 2.215 178.311 176.094 0.004 0.000 1.037 306 V CA 0.830 63.132 62.300 0.003 0.000 1.029 306 V CB -0.768 31.057 31.823 0.003 0.000 0.663 306 V HN -0.008 nan 8.190 nan 0.000 0.454 307 L N 1.071 122.296 121.223 0.004 0.000 2.622 307 L HA 0.251 4.591 4.340 -0.000 0.000 0.233 307 L C 2.499 179.372 176.870 0.005 0.000 1.156 307 L CA 1.222 56.066 54.840 0.006 0.000 0.866 307 L CB -1.648 40.415 42.059 0.006 0.000 0.980 307 L HN 0.365 nan 8.230 nan 0.000 0.448 308 A N -0.226 122.596 122.820 0.004 0.000 1.832 308 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 308 A C 2.378 179.964 177.584 0.003 0.000 1.200 308 A CA 1.785 53.824 52.037 0.003 0.000 0.610 308 A CB -0.792 18.210 19.000 0.002 0.000 0.842 308 A HN 0.473 nan 8.150 nan 0.000 0.444 309 S N -1.431 114.272 115.700 0.004 0.000 2.562 309 S HA 0.076 4.546 4.470 -0.000 0.000 0.221 309 S C 1.272 175.875 174.600 0.005 0.000 0.975 309 S CA 0.119 58.321 58.200 0.004 0.000 0.918 309 S CB -0.053 63.150 63.200 0.003 0.000 0.772 309 S HN 0.350 nan 8.310 nan 0.000 0.531 310 R N 1.266 121.770 120.500 0.006 0.000 2.449 310 R HA 0.284 4.624 4.340 -0.000 0.000 0.262 310 R C 1.449 177.754 176.300 0.007 0.000 1.006 310 R CA 0.229 56.333 56.100 0.007 0.000 1.104 310 R CB -1.069 29.236 30.300 0.009 0.000 1.206 310 R HN 0.594 nan 8.270 nan 0.000 0.538 311 G N 1.137 109.940 108.800 0.006 0.000 2.280 311 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.282 311 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.282 311 G C -0.048 174.855 174.900 0.006 0.000 1.000 311 G CA 0.659 45.763 45.100 0.006 0.000 0.751 311 G HN 0.276 nan 8.290 nan 0.000 0.515 312 L N 0.214 121.441 121.223 0.007 0.000 2.365 312 L HA 0.698 5.038 4.340 -0.000 0.000 0.273 312 L C 0.411 177.285 176.870 0.006 0.000 1.000 312 L CA -0.481 54.363 54.840 0.007 0.000 0.819 312 L CB 2.299 44.365 42.059 0.010 0.000 1.284 312 L HN 0.108 nan 8.230 nan 0.000 0.418 313 S N 1.971 117.674 115.700 0.005 0.000 2.713 313 S HA 0.692 5.162 4.470 -0.000 0.000 0.296 313 S C -0.651 173.951 174.600 0.004 0.000 1.114 313 S CA -0.683 57.520 58.200 0.004 0.000 0.997 313 S CB 1.043 64.245 63.200 0.003 0.000 1.249 313 S HN 0.353 nan 8.310 nan 0.000 0.534 314 L N 1.373 122.597 121.223 0.003 0.000 2.345 314 L HA 0.733 5.073 4.340 -0.000 0.000 0.274 314 L C 0.244 177.115 176.870 0.002 0.000 0.999 314 L CA -0.274 54.568 54.840 0.002 0.000 0.849 314 L CB 0.889 42.949 42.059 0.000 0.000 1.220 314 L HN 0.828 nan 8.230 nan 0.000 0.422 315 G N 0.000 108.801 108.800 0.002 0.000 5.446 315 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 315 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 315 G CA 0.000 45.101 45.100 0.002 0.000 0.502 315 G HN 0.000 nan 8.290 nan 0.000 0.925