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 3p5d_1_C DATA FIRST_RESID 196 DATA SEQUENCE SQGWKYFKGN FYYFSLIPKT WYSAEQFcVS RNSHLTSVTS ESEQEFLYKT DATA SEQUENCE AGGLIYWIGL TKAGMEGDWS WVDDTPFNKV QSARFWIPGE PNNAGNNEHc DATA SEQUENCE GNIKAPSLQA WNDAPcDKTF LFIcKRPYVP 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 196 S HA 0.000 nan 4.470 nan 0.000 0.327 196 S C 0.000 174.764 174.600 0.274 0.000 1.055 196 S CA 0.000 58.310 58.200 0.183 0.000 1.107 196 S CB 0.000 63.347 63.200 0.245 0.000 0.593 197 Q N 1.151 121.086 119.800 0.225 0.000 2.407 197 Q HA 0.659 4.999 4.340 -0.000 0.000 0.214 197 Q C 1.465 177.623 176.000 0.262 0.000 1.043 197 Q CA 0.891 56.822 55.803 0.213 0.000 0.983 197 Q CB 0.693 29.510 28.738 0.131 0.000 1.211 197 Q HN 1.965 nan 8.270 nan 0.000 0.564 198 G N -0.591 108.320 108.800 0.185 0.000 2.213 198 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.226 198 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.226 198 G C -0.735 174.210 174.900 0.075 0.000 0.992 198 G CA -0.389 44.737 45.100 0.043 0.000 0.632 198 G HN 0.454 nan 8.290 nan 0.000 0.511 199 W N 2.887 124.368 121.300 0.301 0.000 2.342 199 W HA 0.653 5.313 4.660 -0.000 0.000 0.310 199 W C 0.601 177.423 176.519 0.504 0.000 1.128 199 W CA -0.611 56.967 57.345 0.387 0.000 1.322 199 W CB 0.803 30.363 29.460 0.168 0.000 1.251 199 W HN -0.048 nan 8.180 nan 0.000 0.439 200 K N 3.296 124.170 120.400 0.789 0.000 2.138 200 K HA 0.322 4.642 4.320 -0.000 0.000 0.263 200 K C -1.193 175.887 176.600 0.800 0.000 0.965 200 K CA -1.182 55.528 56.287 0.705 0.000 0.868 200 K CB 1.867 34.700 32.500 0.554 0.000 1.083 200 K HN 0.335 nan 8.250 nan 0.000 0.443 201 Y N 2.481 123.012 120.300 0.386 0.000 2.342 201 Y HA 0.445 4.995 4.550 -0.000 0.000 0.334 201 Y C -1.313 174.556 175.900 -0.052 0.000 1.067 201 Y CA -1.030 57.062 58.100 -0.014 0.000 1.128 201 Y CB 0.794 39.082 38.460 -0.286 0.000 1.200 201 Y HN 0.564 nan 8.280 nan 0.000 0.464 202 F N 6.115 125.409 119.950 -1.093 0.000 2.722 202 F HA 0.310 4.837 4.527 -0.000 0.000 0.336 202 F C -0.692 174.582 175.800 -0.876 0.000 1.216 202 F CA -1.302 56.087 58.000 -1.018 0.000 1.065 202 F CB 0.954 39.059 39.000 -1.491 0.000 1.325 202 F HN 0.634 nan 8.300 nan 0.000 0.524 203 K N 4.960 124.545 120.400 -1.358 0.000 3.490 203 K HA -0.182 4.138 4.320 -0.000 0.000 0.273 203 K C 0.902 177.170 176.600 -0.554 0.000 0.916 203 K CA 1.076 56.806 56.287 -0.928 0.000 0.718 203 K CB -1.521 30.321 32.500 -1.097 0.000 1.477 203 K HN 1.528 nan 8.250 nan 0.000 0.452 204 G N -0.690 107.790 108.800 -0.533 0.000 2.176 204 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.253 204 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.253 204 G C -0.133 174.697 174.900 -0.117 0.000 0.979 204 G CA 0.273 45.293 45.100 -0.134 0.000 0.641 204 G HN 0.472 nan 8.290 nan 0.000 0.530 205 N N -0.632 117.867 118.700 -0.335 0.000 2.265 205 N HA 0.693 5.433 4.740 -0.000 0.000 0.300 205 N C -1.273 174.058 175.510 -0.298 0.000 1.148 205 N CA -0.464 52.443 53.050 -0.239 0.000 0.772 205 N CB 1.430 39.724 38.487 -0.321 0.000 1.434 205 N HN -0.007 nan 8.380 nan 0.000 0.481 206 F N 0.999 120.975 119.950 0.044 0.000 2.422 206 F HA 0.444 4.971 4.527 -0.000 0.000 0.333 206 F C -0.270 175.725 175.800 0.325 0.000 1.095 206 F CA -0.356 57.846 58.000 0.337 0.000 1.038 206 F CB 0.879 40.102 39.000 0.372 0.000 1.156 206 F HN 0.308 nan 8.300 nan 0.000 0.483 207 Y N 1.493 122.296 120.300 0.838 0.000 2.409 207 Y HA 0.380 4.930 4.550 0.000 0.000 0.343 207 Y C -1.163 174.967 175.900 0.383 0.000 0.973 207 Y CA -1.154 57.296 58.100 0.582 0.000 1.064 207 Y CB 1.667 40.431 38.460 0.506 0.000 1.207 207 Y HN 0.480 nan 8.280 nan 0.000 0.452 208 Y N 3.761 123.978 120.300 -0.139 0.000 2.328 208 Y HA 0.516 5.066 4.550 0.000 0.000 0.333 208 Y C -1.621 174.061 175.900 -0.364 0.000 0.958 208 Y CA -1.563 56.201 58.100 -0.559 0.000 1.167 208 Y CB 0.466 38.072 38.460 -1.424 0.000 1.151 208 Y HN 0.531 nan 8.280 nan 0.000 0.470 209 F N 5.236 124.821 119.950 -0.607 0.000 2.375 209 F HA 0.263 4.791 4.527 0.000 0.000 0.362 209 F C 0.852 176.232 175.800 -0.700 0.000 1.129 209 F CA -0.623 57.055 58.000 -0.536 0.000 1.154 209 F CB 0.830 39.518 39.000 -0.520 0.000 1.205 209 F HN 0.548 nan 8.300 nan 0.000 0.513 210 S N 3.848 119.206 115.700 -0.568 0.000 2.589 210 S HA 0.264 4.734 4.470 -0.000 0.000 0.265 210 S C 0.709 175.069 174.600 -0.401 0.000 1.342 210 S CA -0.594 57.151 58.200 -0.758 0.000 1.005 210 S CB 0.908 63.204 63.200 -1.508 0.000 0.909 210 S HN 0.705 nan 8.310 nan 0.000 0.555 211 L N 0.338 121.371 121.223 -0.317 0.000 2.515 211 L HA 0.434 4.774 4.340 -0.000 0.000 0.223 211 L C 0.094 176.887 176.870 -0.128 0.000 1.079 211 L CA 0.224 54.961 54.840 -0.172 0.000 0.857 211 L CB -0.105 41.887 42.059 -0.110 0.000 1.050 211 L HN 0.577 nan 8.230 nan 0.000 0.476 212 I N 1.548 122.035 120.570 -0.138 0.000 2.441 212 I HA 0.316 4.486 4.170 -0.000 0.000 0.295 212 I C -2.338 173.796 176.117 0.029 0.000 0.994 212 I CA -2.004 59.270 61.300 -0.043 0.000 1.144 212 I CB 2.317 40.316 38.000 -0.002 0.000 1.314 212 I HN -0.235 nan 8.210 nan 0.000 0.445 213 P HA 0.387 nan 4.420 nan 0.000 0.282 213 P C -1.366 176.062 177.300 0.213 0.000 1.249 213 P CA -0.564 62.627 63.100 0.151 0.000 0.806 213 P CB 1.455 33.179 31.700 0.041 0.000 0.984 214 K N -0.051 120.545 120.400 0.328 0.000 2.533 214 K HA 0.424 4.744 4.320 -0.000 0.000 0.272 214 K C 0.073 176.881 176.600 0.348 0.000 0.985 214 K CA -0.701 55.718 56.287 0.220 0.000 0.876 214 K CB 1.661 34.181 32.500 0.033 0.000 1.452 214 K HN 0.456 nan 8.250 nan 0.000 0.439 215 T N -2.366 112.330 114.554 0.238 0.000 2.748 215 T HA -0.018 4.332 4.350 -0.000 0.000 0.304 215 T C 0.996 175.751 174.700 0.091 0.000 1.041 215 T CA -0.257 62.029 62.100 0.310 0.000 1.033 215 T CB 0.454 69.437 68.868 0.191 0.000 0.995 215 T HN 0.778 nan 8.240 nan 0.000 0.536 216 W N 0.532 121.540 121.300 -0.487 0.000 2.317 216 W HA -0.198 4.462 4.660 -0.000 0.000 0.318 216 W C 2.181 178.481 176.519 -0.366 0.000 1.227 216 W CA 1.440 58.196 57.345 -0.982 0.000 1.269 216 W CB -0.599 28.140 29.460 -1.201 0.000 1.155 216 W HN 0.833 nan 8.180 nan 0.000 0.484 217 Y N 0.671 120.991 120.300 0.033 0.000 2.242 217 Y HA -0.160 4.390 4.550 0.000 0.000 0.291 217 Y C 2.663 178.465 175.900 -0.164 0.000 1.137 217 Y CA 2.277 60.365 58.100 -0.020 0.000 1.181 217 Y CB -0.806 37.747 38.460 0.155 0.000 0.989 217 Y HN -0.163 nan 8.280 nan 0.000 0.527 218 S N 0.050 115.664 115.700 -0.144 0.000 2.382 218 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 218 S C 2.267 176.631 174.600 -0.393 0.000 1.027 218 S CA 0.906 58.979 58.200 -0.212 0.000 0.991 218 S CB -0.700 62.468 63.200 -0.054 0.000 0.823 218 S HN 0.612 nan 8.310 nan 0.000 0.469 219 A N 1.607 124.094 122.820 -0.555 0.000 1.883 219 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 219 A C 2.037 179.146 177.584 -0.791 0.000 1.186 219 A CA 2.039 53.431 52.037 -1.076 0.000 0.624 219 A CB -0.746 17.657 19.000 -0.996 0.000 0.822 219 A HN 0.485 nan 8.150 nan 0.000 0.444 220 E N -0.276 119.472 120.200 -0.752 0.000 2.085 220 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 220 E C 2.128 178.444 176.600 -0.473 0.000 0.994 220 E CA 1.714 57.739 56.400 -0.626 0.000 0.801 220 E CB -0.286 28.930 29.700 -0.806 0.000 0.743 220 E HN 0.542 nan 8.360 nan 0.000 0.453 221 Q N -0.607 118.851 119.800 -0.569 0.000 2.135 221 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 221 Q C 2.173 178.049 176.000 -0.207 0.000 0.981 221 Q CA 1.483 57.053 55.803 -0.387 0.000 0.856 221 Q CB -0.523 27.994 28.738 -0.368 0.000 0.902 221 Q HN 0.448 nan 8.270 nan 0.000 0.425 222 F N 0.481 120.240 119.950 -0.318 0.000 2.102 222 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 222 F C 2.357 178.084 175.800 -0.121 0.000 1.105 222 F CA 1.274 59.165 58.000 -0.182 0.000 1.239 222 F CB -0.280 38.627 39.000 -0.155 0.000 0.991 222 F HN 0.048 nan 8.300 nan 0.000 0.474 223 c N -0.206 118.436 118.600 0.070 0.000 2.413 223 c HA -0.176 4.394 4.570 -0.000 0.000 0.276 223 c C 2.808 176.806 174.090 -0.154 0.000 1.236 223 c CA 1.098 57.450 56.329 0.039 0.000 1.735 223 c CB -1.301 41.250 42.510 0.068 0.000 2.031 223 c HN 0.434 nan 8.230 nan 0.000 0.474 224 V N 1.972 121.751 119.914 -0.224 0.000 2.407 224 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 224 V C 2.613 178.567 176.094 -0.233 0.000 1.055 224 V CA 2.484 64.627 62.300 -0.261 0.000 1.049 224 V CB -0.954 30.737 31.823 -0.221 0.000 0.662 224 V HN 0.783 nan 8.190 nan 0.000 0.455 225 S N 0.022 115.566 115.700 -0.259 0.000 2.507 225 S HA -0.116 4.354 4.470 -0.000 0.000 0.235 225 S C 1.570 175.994 174.600 -0.294 0.000 0.988 225 S CA 0.760 58.798 58.200 -0.269 0.000 0.944 225 S CB -0.219 62.798 63.200 -0.306 0.000 0.762 225 S HN 0.514 nan 8.310 nan 0.000 0.526 226 R N 1.274 121.592 120.500 -0.303 0.000 2.633 226 R HA 0.284 4.624 4.340 -0.000 0.000 0.348 226 R C 0.075 176.274 176.300 -0.168 0.000 1.100 226 R CA 0.118 56.091 56.100 -0.212 0.000 1.068 226 R CB -1.124 29.099 30.300 -0.127 0.000 1.351 226 R HN 0.501 nan 8.270 nan 0.000 0.575 227 N N 0.982 119.567 118.700 -0.190 0.000 2.740 227 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 227 N C -0.939 174.457 175.510 -0.190 0.000 1.062 227 N CA 0.976 53.910 53.050 -0.192 0.000 0.704 227 N CB -0.734 37.641 38.487 -0.186 0.000 0.968 227 N HN 0.492 nan 8.380 nan 0.000 0.547 228 S N -1.964 113.622 115.700 -0.191 0.000 2.840 228 S HA 0.720 5.190 4.470 -0.000 0.000 0.307 228 S C -0.924 173.500 174.600 -0.294 0.000 1.180 228 S CA -0.920 57.213 58.200 -0.113 0.000 0.846 228 S CB 2.411 65.711 63.200 0.166 0.000 1.233 228 S HN 0.218 nan 8.310 nan 0.000 0.548 229 H N -0.654 118.457 119.070 0.067 0.000 2.980 229 H HA 0.463 5.019 4.556 -0.000 0.000 0.367 229 H C -0.795 174.569 175.328 0.060 0.000 1.206 229 H CA -0.691 55.377 56.048 0.033 0.000 1.126 229 H CB 1.359 31.146 29.762 0.042 0.000 1.838 229 H HN 0.555 nan 8.280 nan 0.000 0.552 230 L N 1.376 122.685 121.223 0.144 0.000 2.559 230 L HA -0.055 4.285 4.340 -0.000 0.000 0.282 230 L C 1.252 178.230 176.870 0.181 0.000 1.232 230 L CA 0.628 55.538 54.840 0.117 0.000 0.885 230 L CB 0.176 42.204 42.059 -0.052 0.000 1.131 230 L HN 0.511 nan 8.230 nan 0.000 0.498 231 T N 2.531 117.186 114.554 0.169 0.000 2.928 231 T HA 0.133 4.483 4.350 -0.000 0.000 0.305 231 T C 0.452 175.161 174.700 0.016 0.000 1.035 231 T CA -0.617 61.556 62.100 0.121 0.000 1.145 231 T CB 0.297 69.277 68.868 0.187 0.000 0.963 231 T HN 0.751 nan 8.240 nan 0.000 0.545 232 S N 3.328 118.902 115.700 -0.210 0.000 2.645 232 S HA 0.658 5.128 4.470 -0.000 0.000 0.266 232 S C -0.513 173.653 174.600 -0.723 0.000 1.258 232 S CA -0.865 56.779 58.200 -0.926 0.000 0.990 232 S CB 1.301 63.887 63.200 -1.023 0.000 0.967 232 S HN 0.568 nan 8.310 nan 0.000 0.556 233 V N 1.429 120.718 119.914 -1.041 0.000 2.488 233 V HA 0.498 4.618 4.120 -0.000 0.000 0.293 233 V C 0.466 176.496 176.094 -0.107 0.000 1.027 233 V CA -0.202 61.925 62.300 -0.287 0.000 0.862 233 V CB 1.238 33.097 31.823 0.061 0.000 1.008 233 V HN 1.190 nan 8.190 nan 0.000 0.428 234 T N -1.046 113.487 114.554 -0.035 0.000 3.170 234 T HA 0.364 4.714 4.350 -0.000 0.000 0.288 234 T C 0.278 175.069 174.700 0.151 0.000 0.992 234 T CA 0.322 62.467 62.100 0.076 0.000 0.909 234 T CB 0.252 69.119 68.868 -0.001 0.000 1.133 234 T HN 0.866 nan 8.240 nan 0.000 0.530 235 S N -0.508 115.286 115.700 0.156 0.000 2.565 235 S HA 0.451 4.921 4.470 -0.000 0.000 0.269 235 S C 0.534 175.262 174.600 0.213 0.000 1.153 235 S CA -0.537 57.783 58.200 0.200 0.000 0.835 235 S CB 1.972 65.259 63.200 0.144 0.000 1.122 235 S HN 0.139 nan 8.310 nan 0.000 0.462 236 E N 1.410 121.785 120.200 0.293 0.000 2.085 236 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 236 E C 1.817 178.488 176.600 0.118 0.000 0.994 236 E CA 2.081 58.647 56.400 0.276 0.000 0.801 236 E CB -0.304 29.535 29.700 0.231 0.000 0.743 236 E HN 0.780 nan 8.360 nan 0.000 0.453 237 S N 0.023 115.800 115.700 0.128 0.000 2.402 237 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 237 S C 2.027 176.635 174.600 0.014 0.000 1.021 237 S CA 1.282 59.561 58.200 0.131 0.000 0.974 237 S CB -0.220 63.134 63.200 0.258 0.000 0.800 237 S HN 0.409 nan 8.310 nan 0.000 0.484 238 E N 1.062 121.294 120.200 0.053 0.000 2.072 238 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 238 E C 2.297 178.770 176.600 -0.212 0.000 0.985 238 E CA 1.194 57.526 56.400 -0.114 0.000 0.801 238 E CB -0.242 29.510 29.700 0.086 0.000 0.750 238 E HN 0.634 nan 8.360 nan 0.000 0.452 239 Q N 1.158 120.821 119.800 -0.228 0.000 2.084 239 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 239 Q C 1.911 177.837 176.000 -0.123 0.000 0.978 239 Q CA 2.162 57.799 55.803 -0.276 0.000 0.844 239 Q CB -0.145 28.169 28.738 -0.706 0.000 0.898 239 Q HN 0.366 nan 8.270 nan 0.000 0.426 240 E N -1.016 119.103 120.200 -0.136 0.000 2.051 240 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 240 E C 1.734 178.015 176.600 -0.532 0.000 0.991 240 E CA 1.196 57.412 56.400 -0.306 0.000 0.799 240 E CB -0.360 29.247 29.700 -0.155 0.000 0.748 240 E HN 0.510 nan 8.360 nan 0.000 0.449 241 F N 1.374 120.950 119.950 -0.623 0.000 2.126 241 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 241 F C 1.806 177.273 175.800 -0.554 0.000 1.096 241 F CA 1.468 59.025 58.000 -0.738 0.000 1.255 241 F CB -0.216 37.971 39.000 -1.355 0.000 0.997 241 F HN 0.003 nan 8.300 nan 0.000 0.479 242 L N -0.539 120.329 121.223 -0.592 0.000 2.027 242 L HA -0.205 4.135 4.340 -0.000 0.000 0.206 242 L C 2.620 179.326 176.870 -0.274 0.000 1.074 242 L CA 1.693 56.275 54.840 -0.430 0.000 0.745 242 L CB -1.340 40.611 42.059 -0.180 0.000 0.898 242 L HN 0.419 nan 8.230 nan 0.000 0.433 243 Y N 0.347 120.518 120.300 -0.215 0.000 2.314 243 Y HA -0.077 4.473 4.550 -0.000 0.000 0.293 243 Y C 2.249 178.040 175.900 -0.180 0.000 1.129 243 Y CA 0.667 58.685 58.100 -0.137 0.000 1.201 243 Y CB -0.689 37.720 38.460 -0.085 0.000 0.999 243 Y HN -0.063 nan 8.280 nan 0.000 0.541 244 K N 0.139 120.074 120.400 -0.775 0.000 2.057 244 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 244 K C 1.983 178.306 176.600 -0.461 0.000 1.050 244 K CA 1.869 57.810 56.287 -0.577 0.000 0.935 244 K CB -0.337 31.781 32.500 -0.638 0.000 0.715 244 K HN 0.320 nan 8.250 nan 0.000 0.439 245 T N 0.953 115.111 114.554 -0.660 0.000 2.867 245 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 245 T C 1.904 176.158 174.700 -0.742 0.000 1.057 245 T CA 1.155 62.747 62.100 -0.846 0.000 1.136 245 T CB -0.108 67.901 68.868 -1.433 0.000 0.874 245 T HN 0.296 nan 8.240 nan 0.000 0.466 246 A N 0.865 123.425 122.820 -0.432 0.000 2.014 246 A HA 0.412 4.732 4.320 -0.000 0.000 0.218 246 A C 1.904 179.503 177.584 0.026 0.000 1.163 246 A CA 0.955 52.915 52.037 -0.128 0.000 0.652 246 A CB -1.055 18.005 19.000 0.100 0.000 0.808 246 A HN 0.741 nan 8.150 nan 0.000 0.449 247 G N -1.568 107.201 108.800 -0.051 0.000 2.371 247 G HA2 0.157 4.117 3.960 -0.000 0.000 0.299 247 G HA3 0.157 4.117 3.960 -0.000 0.000 0.299 247 G C 1.458 176.377 174.900 0.032 0.000 1.014 247 G CA 0.975 46.061 45.100 -0.023 0.000 1.097 247 G HN 2.060 nan 8.290 nan 0.000 0.512 248 G N -1.697 107.142 108.800 0.065 0.000 2.267 248 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 248 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 248 G C 0.666 175.589 174.900 0.039 0.000 0.998 248 G CA 0.650 45.777 45.100 0.045 0.000 0.620 248 G HN 1.378 nan 8.290 nan 0.000 0.529 249 L N 1.064 122.329 121.223 0.070 0.000 2.439 249 L HA 0.532 4.872 4.340 -0.000 0.000 0.261 249 L C 1.048 177.900 176.870 -0.030 0.000 1.153 249 L CA -0.807 54.028 54.840 -0.009 0.000 0.808 249 L CB 0.826 42.849 42.059 -0.061 0.000 1.126 249 L HN 0.059 nan 8.230 nan 0.000 0.460 250 I N 1.510 121.956 120.570 -0.207 0.000 2.325 250 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 250 I C -0.967 174.890 176.117 -0.433 0.000 1.019 250 I CA -0.146 60.977 61.300 -0.296 0.000 1.302 250 I CB 0.334 38.049 38.000 -0.474 0.000 1.401 250 I HN 0.358 nan 8.210 nan 0.000 0.485 251 Y N 4.008 124.202 120.300 -0.176 0.000 2.361 251 Y HA 0.295 4.845 4.550 -0.000 0.000 0.337 251 Y C -0.387 175.517 175.900 0.006 0.000 0.965 251 Y CA -0.713 57.356 58.100 -0.051 0.000 1.091 251 Y CB 1.391 39.852 38.460 0.003 0.000 1.182 251 Y HN 0.506 nan 8.280 nan 0.000 0.450 252 W N 5.845 127.308 121.300 0.272 0.000 2.223 252 W HA 0.354 5.014 4.660 0.001 0.000 0.334 252 W C 0.290 176.954 176.519 0.242 0.000 1.334 252 W CA -0.277 57.243 57.345 0.292 0.000 1.246 252 W CB 0.437 30.110 29.460 0.355 0.000 1.184 252 W HN 0.379 nan 8.180 nan 0.000 0.563 253 I N -0.236 120.657 120.570 0.539 0.000 3.436 253 I HA 0.740 4.910 4.170 -0.000 0.000 0.296 253 I C 1.101 177.521 176.117 0.506 0.000 1.143 253 I CA -1.247 60.273 61.300 0.368 0.000 1.009 253 I CB 1.226 39.347 38.000 0.200 0.000 1.301 253 I HN 0.488 nan 8.210 nan 0.000 0.503 254 G N 1.841 110.940 108.800 0.498 0.000 3.279 254 G HA2 0.225 4.185 3.960 -0.000 0.000 0.230 254 G HA3 0.225 4.185 3.960 -0.000 0.000 0.230 254 G C 0.321 175.693 174.900 0.788 0.000 1.230 254 G CA -0.206 45.275 45.100 0.635 0.000 0.891 254 G HN 0.400 nan 8.290 nan 0.000 0.518 255 L N 1.154 122.699 121.223 0.536 0.000 2.361 255 L HA 0.458 4.798 4.340 -0.000 0.000 0.278 255 L C 0.197 177.177 176.870 0.184 0.000 1.113 255 L CA 0.153 55.029 54.840 0.060 0.000 0.849 255 L CB 1.437 43.291 42.059 -0.341 0.000 1.155 255 L HN 0.068 nan 8.230 nan 0.000 0.452 256 T N 3.491 118.103 114.554 0.097 0.000 2.885 256 T HA 0.277 4.627 4.350 -0.000 0.000 0.322 256 T C -0.863 173.620 174.700 -0.362 0.000 1.387 256 T CA -0.809 61.164 62.100 -0.211 0.000 1.041 256 T CB 1.352 69.804 68.868 -0.694 0.000 1.287 256 T HN 0.452 nan 8.240 nan 0.000 0.491 257 K N 1.613 121.590 120.400 -0.705 0.000 2.326 257 K HA 0.676 4.996 4.320 -0.000 0.000 0.275 257 K C -0.462 175.861 176.600 -0.462 0.000 1.018 257 K CA -0.378 55.446 56.287 -0.770 0.000 0.962 257 K CB 1.005 32.981 32.500 -0.874 0.000 0.953 257 K HN 0.651 nan 8.250 nan 0.000 0.475 258 A N 1.586 124.181 122.820 -0.375 0.000 2.549 258 A HA 0.785 5.105 4.320 -0.000 0.000 0.297 258 A C -0.399 177.060 177.584 -0.208 0.000 1.061 258 A CA -0.074 51.816 52.037 -0.245 0.000 0.690 258 A CB 1.676 20.583 19.000 -0.155 0.000 1.287 258 A HN 0.833 nan 8.150 nan 0.000 0.402 259 G N -0.012 108.687 108.800 -0.167 0.000 2.661 259 G HA2 0.035 3.995 3.960 -0.000 0.000 0.685 259 G HA3 0.035 3.995 3.960 -0.000 0.000 0.685 259 G C 0.433 175.243 174.900 -0.149 0.000 1.298 259 G CA 0.009 45.030 45.100 -0.132 0.000 0.855 259 G HN 1.032 nan 8.290 nan 0.000 0.560 260 M N 0.201 119.733 119.600 -0.114 0.000 2.419 260 M HA 0.044 4.524 4.480 -0.000 0.000 0.264 260 M C 1.947 178.176 176.300 -0.119 0.000 1.082 260 M CA 1.340 56.573 55.300 -0.111 0.000 1.119 260 M CB -0.178 32.374 32.600 -0.079 0.000 1.398 260 M HN 0.572 nan 8.290 nan 0.000 0.453 261 E N 0.178 120.309 120.200 -0.115 0.000 2.481 261 E HA 0.095 4.445 4.350 -0.000 0.000 0.195 261 E C 1.275 177.778 176.600 -0.162 0.000 1.047 261 E CA 0.680 57.014 56.400 -0.110 0.000 0.867 261 E CB -0.131 29.524 29.700 -0.075 0.000 0.858 261 E HN 0.583 nan 8.360 nan 0.000 0.513 262 G N 2.598 111.262 108.800 -0.226 0.000 2.198 262 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.257 262 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.257 262 G C -0.450 174.197 174.900 -0.422 0.000 1.042 262 G CA 0.190 45.083 45.100 -0.345 0.000 0.791 262 G HN 0.155 nan 8.290 nan 0.000 0.502 263 D N -0.477 119.736 120.400 -0.313 0.000 2.382 263 D HA 0.274 4.914 4.640 -0.000 0.000 0.245 263 D C 0.938 176.960 176.300 -0.462 0.000 1.120 263 D CA 0.053 53.884 54.000 -0.283 0.000 0.890 263 D CB 0.487 41.209 40.800 -0.129 0.000 1.201 263 D HN 0.336 nan 8.370 nan 0.000 0.433 264 W N 1.306 122.332 121.300 -0.457 0.000 2.158 264 W HA 0.179 4.840 4.660 0.000 0.000 0.339 264 W C 1.075 176.990 176.519 -1.006 0.000 1.294 264 W CA -0.004 56.881 57.345 -0.766 0.000 1.231 264 W CB 0.477 29.373 29.460 -0.941 0.000 1.143 264 W HN 0.242 nan 8.180 nan 0.000 0.571 265 S N 0.873 116.263 115.700 -0.517 0.000 2.656 265 S HA 0.629 5.099 4.470 -0.000 0.000 0.273 265 S C -1.723 172.733 174.600 -0.240 0.000 1.168 265 S CA -1.345 56.679 58.200 -0.294 0.000 0.817 265 S CB 1.105 64.246 63.200 -0.099 0.000 1.146 265 S HN 0.459 nan 8.310 nan 0.000 0.475 266 W N 0.565 122.009 121.300 0.239 0.000 2.529 266 W HA 0.593 5.253 4.660 -0.000 0.000 0.321 266 W C 1.248 177.867 176.519 0.167 0.000 1.047 266 W CA -0.895 56.587 57.345 0.228 0.000 1.216 266 W CB 1.874 31.467 29.460 0.222 0.000 1.357 266 W HN 0.604 nan 8.180 nan 0.000 0.489 267 V N 2.983 123.179 119.914 0.470 0.000 2.759 267 V HA -0.253 3.867 4.120 -0.000 0.000 0.256 267 V C 1.624 177.730 176.094 0.020 0.000 1.080 267 V CA 2.573 65.056 62.300 0.304 0.000 1.101 267 V CB -0.386 31.685 31.823 0.413 0.000 0.698 267 V HN 0.715 nan 8.190 nan 0.000 0.477 268 D N -1.768 118.627 120.400 -0.009 0.000 2.349 268 D HA -0.042 4.598 4.640 -0.000 0.000 0.224 268 D C 0.777 177.023 176.300 -0.089 0.000 1.029 268 D CA 0.789 54.610 54.000 -0.298 0.000 0.879 268 D CB -0.226 40.490 40.800 -0.140 0.000 0.906 268 D HN 0.524 nan 8.370 nan 0.000 0.528 269 D N -1.313 119.131 120.400 0.074 0.000 2.911 269 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 269 D C -0.541 175.863 176.300 0.174 0.000 1.041 269 D CA 1.081 55.154 54.000 0.120 0.000 1.013 269 D CB -2.214 38.620 40.800 0.056 0.000 1.093 269 D HN 0.285 nan 8.370 nan 0.000 0.431 270 T N 2.577 117.252 114.554 0.202 0.000 2.866 270 T HA 0.196 4.546 4.350 -0.000 0.000 0.293 270 T C -2.213 172.726 174.700 0.398 0.000 1.005 270 T CA -0.322 61.916 62.100 0.231 0.000 1.162 270 T CB 0.803 69.733 68.868 0.104 0.000 0.968 270 T HN -0.030 nan 8.240 nan 0.000 0.530 271 P HA 0.117 nan 4.420 nan 0.000 0.265 271 P C -0.442 177.130 177.300 0.452 0.000 1.193 271 P CA -0.362 62.929 63.100 0.318 0.000 0.765 271 P CB 0.247 32.072 31.700 0.208 0.000 0.823 272 F N 3.762 123.889 119.950 0.294 0.000 2.467 272 F HA 0.215 4.742 4.527 -0.000 0.000 0.362 272 F C 0.718 176.679 175.800 0.269 0.000 1.090 272 F CA -0.142 58.034 58.000 0.294 0.000 1.202 272 F CB 0.299 39.352 39.000 0.089 0.000 1.113 272 F HN 0.180 nan 8.300 nan 0.000 0.541 273 N N 6.380 124.967 118.700 -0.188 0.000 2.609 273 N HA 0.070 4.811 4.740 -0.000 0.000 0.234 273 N C 0.783 176.130 175.510 -0.272 0.000 1.001 273 N CA -0.101 52.891 53.050 -0.096 0.000 0.926 273 N CB 0.922 39.411 38.487 0.002 0.000 1.130 273 N HN 0.856 nan 8.380 nan 0.000 0.510 274 K N 2.378 122.776 120.400 -0.004 0.000 2.097 274 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 274 K C 1.247 177.900 176.600 0.087 0.000 1.049 274 K CA 1.058 57.452 56.287 0.177 0.000 0.933 274 K CB 0.238 32.968 32.500 0.382 0.000 0.717 274 K HN 0.264 nan 8.250 nan 0.000 0.442 275 V N 1.554 121.498 119.914 0.050 0.000 2.252 275 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 275 V C 2.322 178.388 176.094 -0.046 0.000 1.056 275 V CA 1.823 64.132 62.300 0.016 0.000 1.022 275 V CB -0.415 31.420 31.823 0.019 0.000 0.641 275 V HN 0.457 nan 8.190 nan 0.000 0.445 276 Q N -0.837 118.926 119.800 -0.063 0.000 2.435 276 Q HA 0.028 4.368 4.340 -0.000 0.000 0.207 276 Q C 2.272 178.110 176.000 -0.270 0.000 0.956 276 Q CA 0.876 56.605 55.803 -0.123 0.000 0.917 276 Q CB 0.047 28.773 28.738 -0.020 0.000 0.997 276 Q HN 0.587 nan 8.270 nan 0.000 0.497 277 S N 0.407 116.011 115.700 -0.161 0.000 2.503 277 S HA 0.136 4.606 4.470 -0.000 0.000 0.217 277 S C 1.847 176.323 174.600 -0.207 0.000 0.999 277 S CA 0.440 58.578 58.200 -0.103 0.000 0.914 277 S CB 0.254 63.525 63.200 0.118 0.000 0.782 277 S HN 0.430 nan 8.310 nan 0.000 0.520 278 A N 3.059 125.829 122.820 -0.083 0.000 1.940 278 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 278 A C 2.051 179.562 177.584 -0.121 0.000 1.176 278 A CA 1.559 53.630 52.037 0.056 0.000 0.631 278 A CB -0.591 18.424 19.000 0.026 0.000 0.814 278 A HN 0.650 nan 8.150 nan 0.000 0.446 279 R N -1.891 118.352 120.500 -0.428 0.000 2.293 279 R HA -0.040 4.300 4.340 -0.000 0.000 0.219 279 R C 0.711 176.709 176.300 -0.503 0.000 1.091 279 R CA 1.383 57.196 56.100 -0.479 0.000 1.004 279 R CB -0.471 29.470 30.300 -0.599 0.000 0.865 279 R HN 0.430 nan 8.270 nan 0.000 0.469 280 F N -0.685 118.921 119.950 -0.574 0.000 2.746 280 F HA 0.294 4.821 4.527 -0.000 0.000 0.297 280 F C 0.315 175.462 175.800 -1.089 0.000 1.113 280 F CA -1.495 55.847 58.000 -1.097 0.000 1.367 280 F CB -0.254 37.512 39.000 -2.057 0.000 1.111 280 F HN -0.077 nan 8.300 nan 0.000 0.590 281 W N 1.060 122.139 121.300 -0.368 0.000 2.251 281 W HA 0.429 5.089 4.660 -0.000 0.000 0.329 281 W C 0.368 176.842 176.519 -0.076 0.000 1.234 281 W CA -0.708 56.584 57.345 -0.089 0.000 1.228 281 W CB 0.347 29.805 29.460 -0.003 0.000 1.135 281 W HN -0.285 nan 8.180 nan 0.000 0.576 282 I N 4.827 125.557 120.570 0.268 0.000 2.752 282 I HA -0.048 4.122 4.170 -0.000 0.000 0.287 282 I C -1.690 174.502 176.117 0.124 0.000 1.188 282 I CA -1.485 59.898 61.300 0.138 0.000 1.427 282 I CB 0.088 38.165 38.000 0.127 0.000 1.365 282 I HN 0.005 nan 8.210 nan 0.000 0.585 283 P HA 0.023 nan 4.420 nan 0.000 0.264 283 P C 0.683 178.001 177.300 0.031 0.000 1.193 283 P CA 0.804 63.925 63.100 0.034 0.000 0.763 283 P CB 0.567 32.274 31.700 0.012 0.000 0.810 284 G N 1.701 110.508 108.800 0.012 0.000 2.234 284 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.235 284 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.235 284 G C 0.048 174.935 174.900 -0.020 0.000 0.997 284 G CA -0.329 44.769 45.100 -0.003 0.000 0.623 284 G HN 0.518 nan 8.290 nan 0.000 0.514 285 E N 1.652 121.852 120.200 -0.000 0.000 2.222 285 E HA 0.512 4.862 4.350 -0.000 0.000 0.272 285 E C -2.481 173.875 176.600 -0.407 0.000 0.982 285 E CA -1.869 54.495 56.400 -0.060 0.000 0.842 285 E CB 1.795 31.608 29.700 0.187 0.000 1.144 285 E HN 0.280 nan 8.360 nan 0.000 0.397 286 P HA 0.123 nan 4.420 nan 0.000 0.279 286 P C -0.007 177.184 177.300 -0.182 0.000 1.239 286 P CA -0.257 62.539 63.100 -0.506 0.000 0.789 286 P CB 0.688 31.963 31.700 -0.709 0.000 0.933 287 N N 1.689 120.362 118.700 -0.045 0.000 2.184 287 N HA -0.060 4.680 4.740 -0.000 0.000 0.206 287 N C 0.352 175.874 175.510 0.020 0.000 1.151 287 N CA -0.236 52.806 53.050 -0.013 0.000 0.878 287 N CB -0.933 37.555 38.487 0.002 0.000 1.014 287 N HN 0.247 nan 8.380 nan 0.000 0.512 288 N N 0.751 119.483 118.700 0.054 0.000 2.705 288 N HA -0.208 4.532 4.740 -0.000 0.000 0.255 288 N C -0.574 174.951 175.510 0.025 0.000 1.008 288 N CA 0.726 53.809 53.050 0.054 0.000 0.742 288 N CB -1.531 36.991 38.487 0.057 0.000 0.906 288 N HN 0.617 nan 8.380 nan 0.000 0.541 289 A N 0.458 123.295 122.820 0.029 0.000 2.567 289 A HA 0.447 4.767 4.320 -0.000 0.000 0.240 289 A C 1.777 179.364 177.584 0.005 0.000 1.053 289 A CA 0.898 52.948 52.037 0.022 0.000 0.755 289 A CB -0.478 18.544 19.000 0.035 0.000 0.978 289 A HN 1.659 nan 8.150 nan 0.000 0.507 290 G N 2.468 111.272 108.800 0.007 0.000 2.233 290 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.270 290 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.270 290 G C 0.444 175.343 174.900 -0.002 0.000 1.011 290 G CA 0.726 45.828 45.100 0.003 0.000 0.762 290 G HN 1.581 nan 8.290 nan 0.000 0.511 291 N N -0.961 117.741 118.700 0.003 0.000 2.693 291 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 291 N C 0.454 175.966 175.510 0.002 0.000 1.119 291 N CA 1.577 54.643 53.050 0.027 0.000 0.717 291 N CB -1.314 37.195 38.487 0.037 0.000 1.071 291 N HN 0.909 nan 8.380 nan 0.000 0.555 292 N N -0.118 118.492 118.700 -0.150 0.000 2.307 292 N HA 0.032 4.772 4.740 -0.000 0.000 0.248 292 N C -1.247 173.899 175.510 -0.606 0.000 1.322 292 N CA 0.009 52.844 53.050 -0.359 0.000 0.861 292 N CB 0.530 38.947 38.487 -0.118 0.000 1.303 292 N HN 0.193 nan 8.380 nan 0.000 0.498 293 E N 0.837 120.688 120.200 -0.582 0.000 2.256 293 E HA 0.166 4.516 4.350 -0.000 0.000 0.243 293 E C -0.623 175.894 176.600 -0.140 0.000 0.925 293 E CA -0.447 55.819 56.400 -0.223 0.000 0.748 293 E CB 0.613 30.342 29.700 0.048 0.000 1.206 293 E HN 0.324 nan 8.360 nan 0.000 0.428 294 H N -0.057 119.035 119.070 0.036 0.000 2.674 294 H HA 0.244 4.801 4.556 0.000 0.000 0.274 294 H C 0.013 175.209 175.328 -0.221 0.000 1.121 294 H CA -0.347 55.581 56.048 -0.200 0.000 1.132 294 H CB 0.303 29.896 29.762 -0.281 0.000 1.606 294 H HN 0.289 nan 8.280 nan 0.000 0.558 295 c N -0.024 118.663 118.600 0.144 0.000 2.971 295 c HA 0.825 5.395 4.570 -0.000 0.000 0.310 295 c C 0.906 175.306 174.090 0.517 0.000 1.285 295 c CA -0.757 55.580 56.329 0.013 0.000 1.593 295 c CB 1.940 44.035 42.510 -0.691 0.000 2.076 295 c HN 0.584 nan 8.230 nan 0.000 0.472 296 G N 1.583 110.646 108.800 0.437 0.000 2.542 296 G HA2 0.682 4.642 3.960 -0.000 0.000 0.311 296 G HA3 0.682 4.642 3.960 -0.000 0.000 0.311 296 G C -1.312 173.847 174.900 0.431 0.000 1.298 296 G CA -0.338 44.938 45.100 0.293 0.000 0.973 296 G HN 0.888 nan 8.290 nan 0.000 0.487 297 N N -0.081 118.738 118.700 0.198 0.000 2.380 297 N HA 0.529 5.269 4.740 -0.000 0.000 0.290 297 N C -0.980 174.531 175.510 0.002 0.000 1.236 297 N CA -1.068 52.027 53.050 0.074 0.000 0.780 297 N CB 1.505 39.781 38.487 -0.351 0.000 1.438 297 N HN 0.348 nan 8.380 nan 0.000 0.491 298 I N 0.602 121.207 120.570 0.058 0.000 2.325 298 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 298 I C 1.185 177.332 176.117 0.051 0.000 1.019 298 I CA -0.221 61.167 61.300 0.146 0.000 1.302 298 I CB 1.197 39.315 38.000 0.196 0.000 1.401 298 I HN 0.773 nan 8.210 nan 0.000 0.485 299 K N 5.249 125.672 120.400 0.038 0.000 2.412 299 K HA 0.351 4.671 4.320 -0.000 0.000 0.201 299 K C 0.543 177.140 176.600 -0.006 0.000 1.275 299 K CA 0.068 56.333 56.287 -0.036 0.000 0.910 299 K CB 0.648 33.110 32.500 -0.064 0.000 1.346 299 K HN 0.637 nan 8.250 nan 0.000 0.490 300 A N 1.950 124.769 122.820 -0.002 0.000 2.295 300 A HA 0.481 4.801 4.320 -0.000 0.000 0.318 300 A C -2.481 175.058 177.584 -0.075 0.000 1.134 300 A CA -1.587 50.428 52.037 -0.037 0.000 0.827 300 A CB 0.524 19.491 19.000 -0.054 0.000 1.136 300 A HN 0.132 nan 8.150 nan 0.000 0.493 301 P HA 0.207 nan 4.420 nan 0.000 0.218 301 P C -0.528 176.558 177.300 -0.356 0.000 1.793 301 P CA 0.455 63.524 63.100 -0.051 0.000 0.941 301 P CB 0.106 31.825 31.700 0.031 0.000 1.919 302 S N -0.241 114.965 115.700 -0.823 0.000 2.596 302 S HA 0.325 4.795 4.470 -0.000 0.000 0.270 302 S C 0.737 174.632 174.600 -1.176 0.000 1.155 302 S CA -0.703 56.916 58.200 -0.969 0.000 0.827 302 S CB 0.720 63.690 63.200 -0.384 0.000 1.130 302 S HN 0.032 nan 8.310 nan 0.000 0.467 303 L N 1.362 122.170 121.223 -0.692 0.000 2.079 303 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 303 L C 0.887 177.661 176.870 -0.159 0.000 1.081 303 L CA 1.297 56.012 54.840 -0.208 0.000 0.752 303 L CB -0.202 41.878 42.059 0.034 0.000 0.896 303 L HN 0.703 nan 8.230 nan 0.000 0.433 304 Q N -0.733 118.952 119.800 -0.193 0.000 2.553 304 Q HA 0.209 4.549 4.340 -0.000 0.000 0.221 304 Q C 0.508 176.416 176.000 -0.152 0.000 1.219 304 Q CA 0.041 55.756 55.803 -0.148 0.000 0.955 304 Q CB 0.959 29.644 28.738 -0.088 0.000 1.399 304 Q HN 0.292 nan 8.270 nan 0.000 0.551 305 A N 2.270 124.990 122.820 -0.168 0.000 2.211 305 A HA 0.126 4.446 4.320 -0.000 0.000 0.208 305 A C -0.349 177.323 177.584 0.147 0.000 1.250 305 A CA -0.304 51.706 52.037 -0.045 0.000 0.935 305 A CB 0.524 19.509 19.000 -0.025 0.000 0.982 305 A HN 0.520 nan 8.150 nan 0.000 0.490 306 W N 0.771 122.033 121.300 -0.064 0.000 2.218 306 W HA 0.582 5.242 4.660 -0.000 0.000 0.326 306 W C 0.065 176.645 176.519 0.101 0.000 1.276 306 W CA -0.978 56.283 57.345 -0.140 0.000 1.210 306 W CB -0.047 29.023 29.460 -0.649 0.000 1.143 306 W HN 0.295 nan 8.180 nan 0.000 0.563 307 N N 1.921 120.813 118.700 0.320 0.000 2.225 307 N HA 0.171 4.911 4.740 -0.000 0.000 0.298 307 N C -1.447 174.287 175.510 0.373 0.000 1.076 307 N CA -0.554 52.700 53.050 0.340 0.000 0.792 307 N CB 1.280 39.852 38.487 0.141 0.000 1.498 307 N HN 0.315 nan 8.380 nan 0.000 0.474 308 D N 1.611 122.271 120.400 0.433 0.000 2.264 308 D HA 0.559 5.199 4.640 -0.000 0.000 0.250 308 D C -0.788 175.701 176.300 0.315 0.000 1.113 308 D CA -0.498 53.752 54.000 0.416 0.000 0.871 308 D CB 1.305 42.404 40.800 0.498 0.000 1.167 308 D HN 0.545 nan 8.370 nan 0.000 0.447 309 A N 2.699 125.752 122.820 0.389 0.000 2.566 309 A HA 0.694 5.014 4.320 -0.000 0.000 0.292 309 A C -2.924 174.914 177.584 0.424 0.000 1.112 309 A CA -1.767 50.486 52.037 0.361 0.000 0.707 309 A CB 1.359 20.558 19.000 0.332 0.000 1.302 309 A HN 0.421 nan 8.150 nan 0.000 0.409 310 P HA 0.207 nan 4.420 nan 0.000 0.267 310 P C 0.525 178.051 177.300 0.377 0.000 1.205 310 P CA -0.209 63.019 63.100 0.215 0.000 0.765 310 P CB 0.411 32.198 31.700 0.145 0.000 0.828 311 c N 1.389 120.085 118.600 0.161 0.000 2.419 311 c HA -0.096 4.474 4.570 -0.000 0.000 0.281 311 c C 1.616 175.824 174.090 0.196 0.000 1.336 311 c CA 0.991 57.346 56.329 0.043 0.000 1.770 311 c CB -1.231 41.215 42.510 -0.107 0.000 1.929 311 c HN 0.602 nan 8.230 nan 0.000 0.509 312 D N 0.613 121.133 120.400 0.201 0.000 2.328 312 D HA 0.029 4.669 4.640 -0.000 0.000 0.226 312 D C 0.615 177.042 176.300 0.212 0.000 1.066 312 D CA 0.540 54.649 54.000 0.182 0.000 0.861 312 D CB -0.059 40.807 40.800 0.109 0.000 0.912 312 D HN 0.527 nan 8.370 nan 0.000 0.521 313 K N 1.160 121.759 120.400 0.332 0.000 2.154 313 K HA 0.192 4.512 4.320 -0.000 0.000 0.264 313 K C 0.682 177.380 176.600 0.163 0.000 1.008 313 K CA -0.155 56.225 56.287 0.156 0.000 0.937 313 K CB 1.055 33.609 32.500 0.089 0.000 1.002 313 K HN 0.020 nan 8.250 nan 0.000 0.469 314 T N -0.412 114.022 114.554 -0.199 0.000 2.795 314 T HA 0.683 5.033 4.350 -0.000 0.000 0.282 314 T C -0.379 174.004 174.700 -0.528 0.000 0.980 314 T CA -0.571 61.467 62.100 -0.103 0.000 1.012 314 T CB 0.053 68.896 68.868 -0.042 0.000 0.936 314 T HN 0.295 nan 8.240 nan 0.000 0.457 315 F N 0.623 120.608 119.950 0.059 0.000 2.662 315 F HA 0.524 5.051 4.527 -0.000 0.000 0.312 315 F C 0.039 175.845 175.800 0.009 0.000 1.113 315 F CA -1.569 56.324 58.000 -0.178 0.000 0.951 315 F CB 1.430 40.059 39.000 -0.620 0.000 1.344 315 F HN 0.503 nan 8.300 nan 0.000 0.462 316 L N 1.563 122.817 121.223 0.051 0.000 2.472 316 L HA 0.233 4.573 4.340 -0.000 0.000 0.273 316 L C -0.565 176.443 176.870 0.230 0.000 1.254 316 L CA 0.254 55.055 54.840 -0.065 0.000 0.823 316 L CB 0.063 41.782 42.059 -0.566 0.000 1.096 316 L HN 0.619 nan 8.230 nan 0.000 0.521 317 F N -1.036 119.071 119.950 0.262 0.000 2.662 317 F HA 0.743 5.270 4.527 0.000 0.000 0.312 317 F C -1.018 174.921 175.800 0.233 0.000 1.113 317 F CA -1.231 56.970 58.000 0.335 0.000 0.951 317 F CB 1.187 40.349 39.000 0.269 0.000 1.344 317 F HN 0.035 nan 8.300 nan 0.000 0.462 318 I N 2.232 122.960 120.570 0.265 0.000 2.410 318 I HA 0.421 4.591 4.170 -0.000 0.000 0.286 318 I C -0.914 175.290 176.117 0.145 0.000 1.009 318 I CA -0.538 60.699 61.300 -0.104 0.000 1.111 318 I CB 1.554 39.258 38.000 -0.493 0.000 1.262 318 I HN 0.714 nan 8.210 nan 0.000 0.443 319 c N 4.823 123.551 118.600 0.214 0.000 2.398 319 c HA 0.511 5.081 4.570 -0.000 0.000 0.364 319 c C 0.288 174.550 174.090 0.287 0.000 1.219 319 c CA -0.638 55.869 56.329 0.296 0.000 2.312 319 c CB 0.970 43.721 42.510 0.402 0.000 2.428 319 c HN 0.694 nan 8.230 nan 0.000 0.564 320 K N 1.832 122.374 120.400 0.237 0.000 2.471 320 K HA 0.589 4.909 4.320 -0.000 0.000 0.252 320 K C -0.912 175.745 176.600 0.094 0.000 0.938 320 K CA -0.413 55.889 56.287 0.025 0.000 0.796 320 K CB 1.065 33.498 32.500 -0.112 0.000 1.161 320 K HN 0.854 nan 8.250 nan 0.000 0.425 321 R N 5.334 125.871 120.500 0.062 0.000 2.532 321 R HA 0.446 4.786 4.340 -0.000 0.000 0.297 321 R C -2.700 173.611 176.300 0.019 0.000 0.984 321 R CA -1.787 54.311 56.100 -0.003 0.000 0.884 321 R CB 1.724 31.894 30.300 -0.217 0.000 1.182 321 R HN 0.401 nan 8.270 nan 0.000 0.442 322 P HA -0.011 nan 4.420 nan 0.000 0.275 322 P C -1.455 175.934 177.300 0.148 0.000 1.228 322 P CA -0.140 62.988 63.100 0.047 0.000 0.786 322 P CB 0.479 32.187 31.700 0.012 0.000 0.927 323 Y N 3.656 124.009 120.300 0.087 0.000 2.336 323 Y HA 0.329 4.879 4.550 0.000 0.000 0.335 323 Y C -0.136 175.800 175.900 0.059 0.000 1.046 323 Y CA -0.599 57.588 58.100 0.145 0.000 1.198 323 Y CB 0.658 39.229 38.460 0.184 0.000 1.182 323 Y HN 0.183 nan 8.280 nan 0.000 0.502 324 V N 6.626 126.198 119.914 -0.569 0.000 2.266 324 V HA 0.524 4.644 4.120 -0.000 0.000 0.271 324 V C -2.215 173.450 176.094 -0.715 0.000 1.032 324 V CA -1.816 60.191 62.300 -0.488 0.000 0.806 324 V CB -0.349 31.327 31.823 -0.245 0.000 1.052 324 V HN 0.742 nan 8.190 nan 0.000 0.449 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.856 63.100 -0.406 0.000 0.800 325 P CB 0.000 31.641 31.700 -0.099 0.000 0.726