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_B DATA FIRST_RESID 250 DATA SEQUENCE DPILLRPVDD LELTVRSANC LKAEAIHYIG DLVQRTEVEL LKTPNLGKKS DATA SEQUENCE LTEIKDVLAS RGLSLGMRLE NW 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 0.000 250 D C 0.000 176.351 176.300 0.085 0.000 0.000 250 D CA 0.000 54.051 54.000 0.086 0.000 0.000 250 D CB 0.000 40.846 40.800 0.076 0.000 0.000 251 P HA -0.033 nan 4.420 nan 0.000 0.217 251 P C 1.841 179.163 177.300 0.036 0.000 1.150 251 P CA 0.854 63.975 63.100 0.036 0.000 0.832 251 P CB 0.531 32.243 31.700 0.020 0.000 0.787 252 I N -0.601 119.995 120.570 0.043 0.000 2.202 252 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 252 I C 2.123 178.280 176.117 0.065 0.000 1.091 252 I CA 1.020 62.341 61.300 0.035 0.000 1.368 252 I CB -1.037 36.980 38.000 0.028 0.000 1.058 252 I HN -0.186 nan 8.210 nan 0.000 0.410 253 L N 0.700 122.006 121.223 0.138 0.000 2.551 253 L HA -0.164 4.176 4.340 -0.000 0.000 0.230 253 L C 2.138 179.230 176.870 0.371 0.000 1.163 253 L CA 1.308 56.319 54.840 0.286 0.000 0.826 253 L CB -0.995 41.310 42.059 0.411 0.000 0.943 253 L HN 0.261 nan 8.230 nan 0.000 0.452 254 L N -1.397 119.904 121.223 0.130 0.000 2.022 254 L HA -0.005 4.335 4.340 -0.000 0.000 0.204 254 L C 1.350 177.993 176.870 -0.379 0.000 1.076 254 L CA 0.336 55.155 54.840 -0.036 0.000 0.749 254 L CB -0.500 41.533 42.059 -0.044 0.000 0.903 254 L HN 0.089 nan 8.230 nan 0.000 0.439 255 R N 1.460 121.807 120.500 -0.255 0.000 2.758 255 R HA 0.044 4.384 4.340 -0.000 0.000 0.263 255 R C -2.150 173.916 176.300 -0.390 0.000 1.010 255 R CA -1.191 54.722 56.100 -0.312 0.000 1.114 255 R CB -0.608 29.612 30.300 -0.134 0.000 0.985 255 R HN 0.114 nan 8.270 nan 0.000 0.439 256 P HA -0.041 nan 4.420 nan 0.000 0.276 256 P C 1.006 178.325 177.300 0.033 0.000 1.261 256 P CA -0.220 62.842 63.100 -0.062 0.000 0.800 256 P CB 0.635 32.374 31.700 0.064 0.000 1.066 257 V N -1.082 118.898 119.914 0.110 0.000 2.324 257 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 257 V C 1.516 177.627 176.094 0.028 0.000 1.060 257 V CA 2.473 64.812 62.300 0.065 0.000 1.042 257 V CB -2.112 29.751 31.823 0.066 0.000 0.650 257 V HN 0.319 nan 8.190 nan 0.000 0.450 258 D N 1.003 121.417 120.400 0.024 0.000 2.191 258 D HA -0.235 4.405 4.640 -0.000 0.000 0.195 258 D C 1.706 178.008 176.300 0.003 0.000 1.003 258 D CA 1.983 55.988 54.000 0.009 0.000 0.867 258 D CB -0.690 40.115 40.800 0.009 0.000 0.926 258 D HN 0.552 nan 8.370 nan 0.000 0.450 259 D N -0.486 119.913 120.400 -0.001 0.000 2.315 259 D HA -0.110 4.530 4.640 -0.000 0.000 0.211 259 D C 1.583 177.881 176.300 -0.003 0.000 0.977 259 D CA 0.406 54.402 54.000 -0.007 0.000 0.894 259 D CB -0.127 40.662 40.800 -0.018 0.000 0.910 259 D HN 0.289 nan 8.370 nan 0.000 0.490 260 L N 0.249 121.473 121.223 0.001 0.000 2.478 260 L HA 0.011 4.351 4.340 -0.000 0.000 0.223 260 L C 0.149 177.019 176.870 -0.000 0.000 1.140 260 L CA 0.242 55.083 54.840 0.001 0.000 0.842 260 L CB -0.483 41.579 42.059 0.004 0.000 0.953 260 L HN 0.032 nan 8.230 nan 0.000 0.452 261 E N 1.019 121.218 120.200 -0.001 0.000 2.183 261 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 261 E C -0.599 176.001 176.600 -0.001 0.000 1.364 261 E CA 0.050 56.449 56.400 -0.001 0.000 0.700 261 E CB -1.618 28.081 29.700 -0.002 0.000 1.106 261 E HN 0.322 nan 8.360 nan 0.000 0.347 262 L N -2.931 118.292 121.223 -0.001 0.000 2.331 262 L HA 0.635 4.975 4.340 -0.000 0.000 0.268 262 L C 0.761 177.629 176.870 -0.002 0.000 1.015 262 L CA -0.701 54.137 54.840 -0.002 0.000 0.807 262 L CB 0.603 42.661 42.059 -0.002 0.000 1.293 262 L HN -0.013 nan 8.230 nan 0.000 0.451 263 T N -0.553 113.999 114.554 -0.003 0.000 2.906 263 T HA 0.169 4.519 4.350 -0.000 0.000 0.320 263 T C 1.398 176.096 174.700 -0.003 0.000 1.088 263 T CA 0.160 62.258 62.100 -0.003 0.000 1.120 263 T CB 0.435 69.301 68.868 -0.003 0.000 1.000 263 T HN 0.469 nan 8.240 nan 0.000 0.550 264 V N 5.578 125.490 119.914 -0.003 0.000 2.217 264 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 264 V C 2.683 178.775 176.094 -0.005 0.000 1.050 264 V CA 2.615 64.913 62.300 -0.004 0.000 1.007 264 V CB -1.137 30.684 31.823 -0.003 0.000 0.639 264 V HN 0.974 nan 8.190 nan 0.000 0.452 265 R N 0.193 120.690 120.500 -0.004 0.000 2.189 265 R HA -0.288 4.052 4.340 -0.000 0.000 0.252 265 R C 2.440 178.737 176.300 -0.004 0.000 1.134 265 R CA 2.658 58.756 56.100 -0.004 0.000 0.954 265 R CB -0.645 29.653 30.300 -0.003 0.000 0.890 265 R HN 0.584 nan 8.270 nan 0.000 0.443 266 S N 0.169 115.867 115.700 -0.004 0.000 2.351 266 S HA -0.199 4.271 4.470 -0.000 0.000 0.220 266 S C 2.002 176.598 174.600 -0.006 0.000 1.035 266 S CA 1.251 59.448 58.200 -0.004 0.000 1.031 266 S CB -0.609 62.589 63.200 -0.004 0.000 0.928 266 S HN 0.636 nan 8.310 nan 0.000 0.433 267 A N 3.526 126.342 122.820 -0.007 0.000 1.859 267 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 267 A C 1.817 179.392 177.584 -0.015 0.000 1.242 267 A CA 2.134 54.165 52.037 -0.011 0.000 0.661 267 A CB -1.348 17.646 19.000 -0.010 0.000 0.842 267 A HN 0.563 nan 8.150 nan 0.000 0.455 268 N N -0.312 118.380 118.700 -0.013 0.000 2.314 268 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 268 N C 1.681 177.184 175.510 -0.011 0.000 1.007 268 N CA 1.706 54.749 53.050 -0.013 0.000 0.883 268 N CB -0.950 37.532 38.487 -0.008 0.000 0.969 268 N HN 0.615 nan 8.380 nan 0.000 0.441 269 C N 0.244 119.539 119.300 -0.009 0.000 2.544 269 C HA 0.101 4.561 4.460 -0.000 0.000 0.280 269 C C 2.768 177.754 174.990 -0.006 0.000 1.295 269 C CA -0.148 58.867 59.018 -0.006 0.000 1.702 269 C CB -1.048 26.690 27.740 -0.004 0.000 2.090 269 C HN 0.309 nan 8.230 nan 0.000 0.493 270 L N 1.331 122.549 121.223 -0.008 0.000 2.046 270 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 270 L C 2.423 179.283 176.870 -0.017 0.000 1.077 270 L CA 1.664 56.501 54.840 -0.005 0.000 0.747 270 L CB -0.858 41.200 42.059 -0.003 0.000 0.896 270 L HN 0.312 nan 8.230 nan 0.000 0.432 271 K N 0.256 120.635 120.400 -0.035 0.000 2.000 271 K HA -0.266 4.054 4.320 -0.000 0.000 0.218 271 K C 2.090 178.668 176.600 -0.036 0.000 1.053 271 K CA 1.919 58.167 56.287 -0.064 0.000 0.946 271 K CB -0.327 32.141 32.500 -0.053 0.000 0.723 271 K HN 0.323 nan 8.250 nan 0.000 0.446 272 A N 0.410 123.221 122.820 -0.015 0.000 2.121 272 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 272 A C 1.595 179.185 177.584 0.011 0.000 1.154 272 A CA 1.454 53.491 52.037 -0.000 0.000 0.679 272 A CB -0.208 18.792 19.000 0.000 0.000 0.795 272 A HN 0.389 nan 8.150 nan 0.000 0.458 273 E N -1.297 118.910 120.200 0.011 0.000 2.437 273 E HA 0.417 4.767 4.350 -0.000 0.000 0.189 273 E C 0.741 177.366 176.600 0.042 0.000 1.054 273 E CA 0.666 57.079 56.400 0.021 0.000 0.874 273 E CB -0.321 29.387 29.700 0.014 0.000 1.011 273 E HN 0.806 nan 8.360 nan 0.000 0.474 274 A N -0.330 122.524 122.820 0.056 0.000 2.952 274 A HA -0.221 4.099 4.320 -0.000 0.000 0.252 274 A C 0.293 178.001 177.584 0.206 0.000 1.323 274 A CA 0.836 52.952 52.037 0.132 0.000 0.957 274 A CB -2.583 16.486 19.000 0.114 0.000 1.130 274 A HN 0.268 nan 8.150 nan 0.000 0.799 275 I N 0.084 120.717 120.570 0.105 0.000 2.396 275 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 275 I C 1.379 177.560 176.117 0.107 0.000 1.056 275 I CA -0.276 61.105 61.300 0.134 0.000 1.365 275 I CB 0.710 38.750 38.000 0.066 0.000 1.407 275 I HN 0.374 nan 8.210 nan 0.000 0.509 276 H N 4.789 123.918 119.070 0.097 0.000 2.336 276 H HA 0.271 4.827 4.556 -0.000 0.000 0.307 276 H C -0.373 175.179 175.328 0.373 0.000 1.056 276 H CA 0.535 56.679 56.048 0.159 0.000 1.471 276 H CB 0.132 29.906 29.762 0.019 0.000 1.502 276 H HN 0.428 nan 8.280 nan 0.000 0.630 277 Y N 0.963 121.442 120.300 0.298 0.000 2.320 277 Y HA 0.083 4.633 4.550 0.000 0.000 0.324 277 Y C 1.378 177.389 175.900 0.185 0.000 1.190 277 Y CA -0.857 57.398 58.100 0.259 0.000 1.215 277 Y CB 1.385 40.078 38.460 0.388 0.000 1.221 277 Y HN 0.154 nan 8.280 nan 0.000 0.486 278 I N -0.576 120.154 120.570 0.267 0.000 2.800 278 I HA -0.067 4.103 4.170 -0.000 0.000 0.266 278 I C 1.758 177.906 176.117 0.052 0.000 1.249 278 I CA 1.688 63.058 61.300 0.118 0.000 1.458 278 I CB -0.738 37.300 38.000 0.064 0.000 1.093 278 I HN 0.685 nan 8.210 nan 0.000 0.466 279 G N 0.465 109.361 108.800 0.160 0.000 2.464 279 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.217 279 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.217 279 G C 0.935 175.348 174.900 -0.811 0.000 1.138 279 G CA 0.879 45.721 45.100 -0.429 0.000 0.793 279 G HN 0.509 nan 8.290 nan 0.000 0.539 280 D N 0.128 120.375 120.400 -0.255 0.000 2.154 280 D HA 0.004 4.644 4.640 -0.000 0.000 0.211 280 D C 2.226 178.427 176.300 -0.164 0.000 0.977 280 D CA 0.397 54.256 54.000 -0.235 0.000 0.869 280 D CB -0.344 40.488 40.800 0.053 0.000 1.022 280 D HN 0.146 nan 8.370 nan 0.000 0.461 281 L N 1.126 122.318 121.223 -0.052 0.000 1.987 281 L HA -0.252 4.088 4.340 -0.000 0.000 0.230 281 L C 2.202 179.021 176.870 -0.086 0.000 1.089 281 L CA 1.686 56.502 54.840 -0.041 0.000 0.802 281 L CB -0.952 41.104 42.059 -0.004 0.000 0.905 281 L HN 0.070 nan 8.230 nan 0.000 0.441 282 V N 0.269 120.121 119.914 -0.103 0.000 2.311 282 V HA -0.366 3.754 4.120 -0.000 0.000 0.259 282 V C 1.833 177.845 176.094 -0.137 0.000 1.086 282 V CA 2.523 64.752 62.300 -0.117 0.000 1.078 282 V CB -0.717 31.021 31.823 -0.143 0.000 0.668 282 V HN 0.893 nan 8.190 nan 0.000 0.452 283 Q N 0.054 119.735 119.800 -0.199 0.000 3.035 283 Q HA 0.468 4.808 4.340 -0.000 0.000 0.354 283 Q C -0.153 175.773 176.000 -0.125 0.000 1.247 283 Q CA -0.402 55.298 55.803 -0.172 0.000 1.068 283 Q CB 0.500 29.096 28.738 -0.238 0.000 1.424 283 Q HN 0.390 nan 8.270 nan 0.000 0.486 284 R N 0.728 121.177 120.500 -0.086 0.000 2.621 284 R HA 0.334 4.674 4.340 -0.000 0.000 0.284 284 R C -1.168 175.107 176.300 -0.042 0.000 0.998 284 R CA -0.317 55.749 56.100 -0.057 0.000 0.895 284 R CB 2.169 32.441 30.300 -0.047 0.000 1.195 284 R HN 0.379 nan 8.270 nan 0.000 0.450 285 T N 1.245 115.780 114.554 -0.032 0.000 2.869 285 T HA 0.120 4.470 4.350 -0.000 0.000 0.295 285 T C 0.786 175.475 174.700 -0.019 0.000 0.987 285 T CA -0.083 62.002 62.100 -0.024 0.000 1.109 285 T CB 0.624 69.481 68.868 -0.020 0.000 0.932 285 T HN 0.652 nan 8.240 nan 0.000 0.518 286 E N 2.728 122.918 120.200 -0.017 0.000 2.048 286 E HA -0.169 4.181 4.350 -0.000 0.000 0.202 286 E C 2.245 178.838 176.600 -0.011 0.000 1.021 286 E CA 1.530 57.922 56.400 -0.013 0.000 0.825 286 E CB -0.457 29.236 29.700 -0.012 0.000 0.756 286 E HN 0.622 nan 8.360 nan 0.000 0.454 287 V N 1.870 121.778 119.914 -0.010 0.000 2.363 287 V HA -0.287 3.833 4.120 -0.000 0.000 0.254 287 V C 2.233 178.322 176.094 -0.007 0.000 1.074 287 V CA 1.984 64.279 62.300 -0.008 0.000 1.069 287 V CB -0.607 31.211 31.823 -0.008 0.000 0.659 287 V HN 0.199 nan 8.190 nan 0.000 0.455 288 E N 0.255 120.450 120.200 -0.009 0.000 2.001 288 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 288 E C 2.206 178.802 176.600 -0.006 0.000 0.994 288 E CA 1.116 57.511 56.400 -0.007 0.000 0.815 288 E CB -0.731 28.964 29.700 -0.009 0.000 0.770 288 E HN 0.525 nan 8.360 nan 0.000 0.453 289 L N 0.726 121.944 121.223 -0.008 0.000 2.211 289 L HA -0.218 4.122 4.340 -0.000 0.000 0.216 289 L C 2.329 179.196 176.870 -0.005 0.000 1.092 289 L CA 0.566 55.402 54.840 -0.006 0.000 0.767 289 L CB -0.473 41.581 42.059 -0.008 0.000 0.894 289 L HN 0.150 nan 8.230 nan 0.000 0.437 290 L N -0.252 120.968 121.223 -0.005 0.000 2.217 290 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 290 L C 2.443 179.311 176.870 -0.003 0.000 1.107 290 L CA 1.512 56.349 54.840 -0.004 0.000 0.783 290 L CB -0.759 41.297 42.059 -0.005 0.000 0.919 290 L HN 0.288 nan 8.230 nan 0.000 0.442 291 K N -0.540 119.858 120.400 -0.003 0.000 2.288 291 K HA 0.016 4.336 4.320 -0.000 0.000 0.201 291 K C 0.583 177.183 176.600 -0.001 0.000 1.048 291 K CA 0.090 56.376 56.287 -0.001 0.000 0.956 291 K CB -0.560 31.939 32.500 -0.001 0.000 0.746 291 K HN 0.241 nan 8.250 nan 0.000 0.461 292 T N 4.714 119.267 114.554 -0.001 0.000 2.778 292 T HA 0.044 4.394 4.350 -0.000 0.000 0.282 292 T C -2.473 172.227 174.700 -0.000 0.000 0.983 292 T CA -0.792 61.308 62.100 0.000 0.000 1.193 292 T CB 0.396 69.264 68.868 -0.000 0.000 0.938 292 T HN -0.031 nan 8.240 nan 0.000 0.523 293 P HA 0.087 nan 4.420 nan 0.000 0.265 293 P C 0.645 177.944 177.300 -0.000 0.000 1.193 293 P CA 0.074 63.174 63.100 0.000 0.000 0.765 293 P CB 0.309 32.010 31.700 0.001 0.000 0.823 294 N N 0.166 118.865 118.700 -0.001 0.000 2.878 294 N HA -0.181 4.559 4.740 -0.000 0.000 0.247 294 N C -0.653 174.856 175.510 -0.002 0.000 1.021 294 N CA 0.759 53.808 53.050 -0.001 0.000 0.873 294 N CB -1.239 37.247 38.487 -0.001 0.000 1.128 294 N HN 0.417 nan 8.380 nan 0.000 0.571 295 L N 0.891 122.113 121.223 -0.002 0.000 2.294 295 L HA 0.592 4.932 4.340 -0.000 0.000 0.283 295 L C 0.876 177.744 176.870 -0.003 0.000 1.015 295 L CA -0.346 54.492 54.840 -0.002 0.000 0.831 295 L CB 0.894 42.951 42.059 -0.003 0.000 1.217 295 L HN 0.123 nan 8.230 nan 0.000 0.420 296 G N 2.353 111.151 108.800 -0.003 0.000 2.938 296 G HA2 0.192 4.152 3.960 -0.000 0.000 0.258 296 G HA3 0.192 4.152 3.960 -0.000 0.000 0.258 296 G C 0.387 175.285 174.900 -0.003 0.000 1.356 296 G CA -0.376 44.723 45.100 -0.003 0.000 1.052 296 G HN 0.694 nan 8.290 nan 0.000 0.550 297 K N -0.263 120.135 120.400 -0.003 0.000 2.044 297 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 297 K C 2.252 178.850 176.600 -0.004 0.000 1.049 297 K CA 1.569 57.854 56.287 -0.004 0.000 0.927 297 K CB -0.169 32.330 32.500 -0.003 0.000 0.713 297 K HN 0.294 nan 8.250 nan 0.000 0.443 298 K N 0.458 120.856 120.400 -0.003 0.000 2.009 298 K HA -0.105 4.215 4.320 -0.000 0.000 0.210 298 K C 2.300 178.898 176.600 -0.003 0.000 1.049 298 K CA 1.852 58.137 56.287 -0.003 0.000 0.929 298 K CB -0.270 32.229 32.500 -0.003 0.000 0.714 298 K HN 0.177 nan 8.250 nan 0.000 0.440 299 S N 1.604 117.302 115.700 -0.003 0.000 2.368 299 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 299 S C 1.782 176.379 174.600 -0.004 0.000 1.030 299 S CA 0.702 58.900 58.200 -0.004 0.000 0.999 299 S CB -0.185 63.013 63.200 -0.003 0.000 0.844 299 S HN 0.202 nan 8.310 nan 0.000 0.459 300 L N 2.055 123.275 121.223 -0.005 0.000 1.994 300 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 300 L C 2.203 179.069 176.870 -0.006 0.000 1.071 300 L CA 1.987 56.823 54.840 -0.006 0.000 0.745 300 L CB -2.021 40.035 42.059 -0.006 0.000 0.892 300 L HN 0.269 nan 8.230 nan 0.000 0.431 301 T N 0.009 114.560 114.554 -0.005 0.000 2.778 301 T HA -0.245 4.105 4.350 -0.000 0.000 0.269 301 T C 1.584 176.281 174.700 -0.005 0.000 1.050 301 T CA 1.668 63.765 62.100 -0.005 0.000 1.137 301 T CB -0.070 68.795 68.868 -0.005 0.000 0.860 301 T HN 0.536 nan 8.240 nan 0.000 0.468 302 E N 1.351 121.548 120.200 -0.005 0.000 2.007 302 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 302 E C 2.101 178.698 176.600 -0.005 0.000 0.999 302 E CA 1.328 57.725 56.400 -0.004 0.000 0.811 302 E CB -0.461 29.236 29.700 -0.004 0.000 0.762 302 E HN 0.291 nan 8.360 nan 0.000 0.450 303 I N 1.377 121.944 120.570 -0.006 0.000 2.113 303 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 303 I C 2.409 178.521 176.117 -0.008 0.000 1.057 303 I CA 1.991 63.287 61.300 -0.007 0.000 1.314 303 I CB -1.381 36.614 38.000 -0.008 0.000 1.022 303 I HN 0.268 nan 8.210 nan 0.000 0.408 304 K N 0.413 120.808 120.400 -0.009 0.000 2.032 304 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 304 K C 1.831 178.426 176.600 -0.009 0.000 1.048 304 K CA 1.681 57.962 56.287 -0.010 0.000 0.927 304 K CB -0.267 32.227 32.500 -0.010 0.000 0.712 304 K HN 0.382 nan 8.250 nan 0.000 0.441 305 D N 0.510 120.906 120.400 -0.007 0.000 2.144 305 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 305 D C 2.007 178.304 176.300 -0.005 0.000 0.984 305 D CA 1.514 55.510 54.000 -0.006 0.000 0.834 305 D CB -0.055 40.742 40.800 -0.005 0.000 0.955 305 D HN 0.157 nan 8.370 nan 0.000 0.465 306 V N -0.703 119.208 119.914 -0.005 0.000 2.379 306 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 306 V C 2.360 178.451 176.094 -0.005 0.000 1.044 306 V CA 0.983 63.280 62.300 -0.004 0.000 1.036 306 V CB -0.708 31.113 31.823 -0.003 0.000 0.664 306 V HN -0.029 nan 8.190 nan 0.000 0.453 307 L N 1.320 122.538 121.223 -0.007 0.000 2.083 307 L HA 0.057 4.397 4.340 -0.000 0.000 0.209 307 L C 2.909 179.774 176.870 -0.009 0.000 1.083 307 L CA 2.250 57.084 54.840 -0.010 0.000 0.752 307 L CB -1.431 40.620 42.059 -0.015 0.000 0.899 307 L HN 0.440 nan 8.230 nan 0.000 0.433 308 A N -0.846 121.969 122.820 -0.008 0.000 1.902 308 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 308 A C 2.510 180.090 177.584 -0.006 0.000 1.181 308 A CA 1.984 54.017 52.037 -0.007 0.000 0.623 308 A CB -0.815 18.181 19.000 -0.007 0.000 0.818 308 A HN 0.537 nan 8.150 nan 0.000 0.443 309 S N -0.452 115.245 115.700 -0.005 0.000 2.355 309 S HA -0.108 4.362 4.470 -0.000 0.000 0.222 309 S C 1.701 176.300 174.600 -0.003 0.000 1.031 309 S CA 0.873 59.071 58.200 -0.003 0.000 0.993 309 S CB -0.412 62.786 63.200 -0.003 0.000 0.859 309 S HN 0.415 nan 8.310 nan 0.000 0.453 310 R N 1.749 122.247 120.500 -0.003 0.000 2.369 310 R HA 0.165 4.505 4.340 -0.000 0.000 0.200 310 R C 1.709 178.008 176.300 -0.002 0.000 1.046 310 R CA 0.491 56.590 56.100 -0.002 0.000 1.057 310 R CB -1.666 28.633 30.300 -0.002 0.000 0.888 310 R HN 0.782 nan 8.270 nan 0.000 0.474 311 G N -0.156 108.642 108.800 -0.003 0.000 2.179 311 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 311 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 311 G C -0.055 174.842 174.900 -0.006 0.000 0.977 311 G CA 0.213 45.311 45.100 -0.003 0.000 0.641 311 G HN 0.224 nan 8.290 nan 0.000 0.533 312 L N 0.347 121.565 121.223 -0.008 0.000 2.400 312 L HA 0.886 5.226 4.340 -0.000 0.000 0.264 312 L C 0.831 177.690 176.870 -0.018 0.000 1.061 312 L CA -0.075 54.756 54.840 -0.014 0.000 0.799 312 L CB 1.593 43.640 42.059 -0.019 0.000 1.240 312 L HN 0.214 nan 8.230 nan 0.000 0.461 313 S N -0.488 115.197 115.700 -0.024 0.000 2.751 313 S HA 0.799 5.269 4.470 -0.000 0.000 0.310 313 S C -1.117 173.462 174.600 -0.034 0.000 1.128 313 S CA -0.481 57.704 58.200 -0.025 0.000 0.931 313 S CB 1.164 64.350 63.200 -0.023 0.000 1.177 313 S HN 0.406 nan 8.310 nan 0.000 0.530 314 L N 1.151 122.355 121.223 -0.032 0.000 2.334 314 L HA 0.734 5.074 4.340 -0.000 0.000 0.270 314 L C 1.058 177.903 176.870 -0.042 0.000 1.018 314 L CA 1.059 55.876 54.840 -0.038 0.000 0.811 314 L CB 1.085 43.127 42.059 -0.029 0.000 1.271 314 L HN 1.038 nan 8.230 nan 0.000 0.443 315 G N 2.929 111.699 108.800 -0.051 0.000 2.225 315 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.267 315 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.267 315 G C 0.467 175.333 174.900 -0.057 0.000 1.024 315 G CA 0.386 45.456 45.100 -0.050 0.000 0.784 315 G HN 0.426 nan 8.290 nan 0.000 0.507 316 M N -0.681 118.875 119.600 -0.073 0.000 2.231 316 M HA 0.136 4.616 4.480 -0.000 0.000 0.299 316 M C 1.106 177.360 176.300 -0.075 0.000 1.076 316 M CA 0.956 56.211 55.300 -0.075 0.000 1.152 316 M CB 0.016 32.554 32.600 -0.103 0.000 1.414 316 M HN 0.269 nan 8.290 nan 0.000 0.439 317 R N 2.244 122.711 120.500 -0.056 0.000 2.534 317 R HA 0.811 5.151 4.340 -0.000 0.000 0.301 317 R C -1.453 174.829 176.300 -0.030 0.000 0.961 317 R CA -0.881 55.194 56.100 -0.040 0.000 0.871 317 R CB 1.537 31.825 30.300 -0.021 0.000 1.170 317 R HN 0.602 nan 8.270 nan 0.000 0.446 318 L N -1.175 120.038 121.223 -0.018 0.000 2.830 318 L HA 0.416 4.756 4.340 -0.000 0.000 0.259 318 L C -0.927 175.978 176.870 0.058 0.000 0.926 318 L CA -0.962 53.891 54.840 0.022 0.000 0.993 318 L CB 1.247 43.320 42.059 0.023 0.000 1.589 318 L HN 0.417 nan 8.230 nan 0.000 0.460 319 E N 2.529 122.775 120.200 0.076 0.000 2.277 319 E HA 0.678 5.028 4.350 -0.000 0.000 0.274 319 E C -0.700 175.979 176.600 0.131 0.000 1.022 319 E CA 0.204 56.657 56.400 0.088 0.000 0.853 319 E CB 0.794 30.528 29.700 0.058 0.000 1.086 319 E HN 0.699 nan 8.360 nan 0.000 0.397 320 N N 3.047 121.828 118.700 0.134 0.000 2.372 320 N HA -0.179 4.561 4.740 -0.000 0.000 0.282 320 N C -1.571 174.078 175.510 0.231 0.000 1.425 320 N CA 0.675 53.803 53.050 0.130 0.000 0.663 320 N CB -0.917 37.617 38.487 0.078 0.000 0.903 320 N HN 0.571 nan 8.380 nan 0.000 0.495 321 W N 0.000 121.301 121.300 0.002 0.000 2.388 321 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 321 W CA 0.000 57.347 57.345 0.003 0.000 1.226 321 W CB 0.000 29.465 29.460 0.008 0.000 1.126 321 W HN 0.000 nan 8.180 nan 0.000 0.535