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 3p5f_1_D DATA FIRST_RESID 197 DATA SEQUENCE QGWKYFKGNF YYFSLIPKTW YSAEQFcVSR NSHLTSVTSE SEQEFLYKTA DATA SEQUENCE GGLIYWIGLT KAGMEGDWSW VDDTPFNKVQ SARFWIPGEP NNAGNNEHcG DATA SEQUENCE NIKAPSLQAW NDAPcDKTFL FIcKRPYVP 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 197 Q HA 0.000 nan 4.340 nan 0.000 0.214 197 Q C 0.000 176.204 176.000 0.340 0.000 1.003 197 Q CA 0.000 56.013 55.803 0.350 0.000 1.022 197 Q CB 0.000 28.855 28.738 0.195 0.000 1.108 198 G N -0.426 108.538 108.800 0.274 0.000 2.163 198 G HA2 -0.178 3.778 3.960 -0.007 0.000 0.213 198 G HA3 -0.178 3.778 3.960 -0.007 0.000 0.213 198 G C -0.936 174.043 174.900 0.132 0.000 0.991 198 G CA -0.362 44.813 45.100 0.124 0.000 0.653 198 G HN 0.306 nan 8.290 nan 0.000 0.518 199 W N 1.550 123.003 121.300 0.256 0.000 2.238 199 W HA 0.638 5.294 4.660 -0.007 0.000 0.321 199 W C 0.744 177.543 176.519 0.465 0.000 1.293 199 W CA -0.254 57.303 57.345 0.354 0.000 1.204 199 W CB 0.683 30.241 29.460 0.163 0.000 1.167 199 W HN 0.010 nan 8.180 nan 0.000 0.553 200 K N 2.909 123.791 120.400 0.804 0.000 2.182 200 K HA 0.304 4.620 4.320 -0.007 0.000 0.262 200 K C -1.247 175.858 176.600 0.842 0.000 0.957 200 K CA -1.149 55.577 56.287 0.731 0.000 0.842 200 K CB 1.630 34.489 32.500 0.600 0.000 1.099 200 K HN 0.361 nan 8.250 nan 0.000 0.438 201 Y N 2.883 123.458 120.300 0.458 0.000 2.313 201 Y HA 0.425 4.972 4.550 -0.006 0.000 0.332 201 Y C -1.242 174.666 175.900 0.013 0.000 1.071 201 Y CA -0.728 57.420 58.100 0.080 0.000 1.169 201 Y CB 0.603 38.992 38.460 -0.119 0.000 1.192 201 Y HN 0.559 nan 8.280 nan 0.000 0.487 202 F N 6.205 125.644 119.950 -0.853 0.000 2.689 202 F HA 0.319 4.842 4.527 -0.006 0.000 0.332 202 F C -0.689 174.636 175.800 -0.791 0.000 1.209 202 F CA -1.336 56.130 58.000 -0.890 0.000 1.028 202 F CB 0.962 39.080 39.000 -1.470 0.000 1.291 202 F HN 0.622 nan 8.300 nan 0.000 0.500 203 K N 4.933 124.556 120.400 -1.295 0.000 3.490 203 K HA -0.183 4.133 4.320 -0.007 0.000 0.273 203 K C 0.866 177.094 176.600 -0.620 0.000 0.916 203 K CA 1.007 56.742 56.287 -0.920 0.000 0.718 203 K CB -1.580 30.309 32.500 -1.019 0.000 1.477 203 K HN 1.532 nan 8.250 nan 0.000 0.452 204 G N -0.434 107.931 108.800 -0.726 0.000 2.148 204 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.254 204 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.254 204 G C -0.178 174.553 174.900 -0.281 0.000 0.981 204 G CA 0.344 45.243 45.100 -0.336 0.000 0.670 204 G HN 0.504 nan 8.290 nan 0.000 0.528 205 N N -0.932 117.475 118.700 -0.489 0.000 2.321 205 N HA 0.709 5.445 4.740 -0.007 0.000 0.290 205 N C -1.259 174.023 175.510 -0.380 0.000 1.212 205 N CA -0.454 52.397 53.050 -0.332 0.000 0.767 205 N CB 1.411 39.692 38.487 -0.343 0.000 1.494 205 N HN -0.029 nan 8.380 nan 0.000 0.479 206 F N 0.984 120.921 119.950 -0.022 0.000 2.458 206 F HA 0.480 5.003 4.527 -0.007 0.000 0.330 206 F C -0.361 175.610 175.800 0.284 0.000 1.082 206 F CA -0.336 57.836 58.000 0.286 0.000 0.995 206 F CB 0.957 40.134 39.000 0.296 0.000 1.170 206 F HN 0.307 nan 8.300 nan 0.000 0.478 207 Y N 1.358 122.187 120.300 0.882 0.000 2.462 207 Y HA 0.400 4.946 4.550 -0.007 0.000 0.346 207 Y C -1.264 174.889 175.900 0.422 0.000 0.976 207 Y CA -1.171 57.305 58.100 0.628 0.000 1.044 207 Y CB 1.824 40.618 38.460 0.557 0.000 1.230 207 Y HN 0.481 nan 8.280 nan 0.000 0.455 208 Y N 3.561 123.803 120.300 -0.097 0.000 2.328 208 Y HA 0.541 5.087 4.550 -0.007 0.000 0.333 208 Y C -1.713 173.987 175.900 -0.333 0.000 0.958 208 Y CA -1.556 56.220 58.100 -0.540 0.000 1.167 208 Y CB 0.564 38.201 38.460 -1.372 0.000 1.151 208 Y HN 0.536 nan 8.280 nan 0.000 0.470 209 F N 5.125 124.707 119.950 -0.614 0.000 2.371 209 F HA 0.285 4.807 4.527 -0.008 0.000 0.363 209 F C 0.747 176.155 175.800 -0.654 0.000 1.122 209 F CA -0.723 56.962 58.000 -0.524 0.000 1.129 209 F CB 1.033 39.741 39.000 -0.487 0.000 1.173 209 F HN 0.542 nan 8.300 nan 0.000 0.489 210 S N 3.936 119.330 115.700 -0.510 0.000 2.584 210 S HA 0.267 4.734 4.470 -0.007 0.000 0.270 210 S C 0.548 174.953 174.600 -0.324 0.000 1.346 210 S CA -0.549 57.246 58.200 -0.675 0.000 1.018 210 S CB 0.937 63.250 63.200 -1.478 0.000 0.899 210 S HN 0.740 nan 8.310 nan 0.000 0.542 211 L N 0.908 121.972 121.223 -0.266 0.000 2.638 211 L HA 0.447 4.784 4.340 -0.007 0.000 0.232 211 L C -0.087 176.719 176.870 -0.106 0.000 1.099 211 L CA 0.121 54.875 54.840 -0.143 0.000 0.883 211 L CB 0.017 42.017 42.059 -0.098 0.000 1.136 211 L HN 0.603 nan 8.230 nan 0.000 0.492 212 I N 0.568 121.070 120.570 -0.114 0.000 2.441 212 I HA 0.337 4.503 4.170 -0.007 0.000 0.295 212 I C -2.422 173.726 176.117 0.052 0.000 0.994 212 I CA -2.043 59.242 61.300 -0.024 0.000 1.144 212 I CB 2.037 40.044 38.000 0.012 0.000 1.314 212 I HN -0.256 nan 8.210 nan 0.000 0.445 213 P HA 0.445 nan 4.420 nan 0.000 0.288 213 P C -1.339 176.075 177.300 0.190 0.000 1.267 213 P CA -0.672 62.512 63.100 0.140 0.000 0.815 213 P CB 0.978 32.692 31.700 0.025 0.000 0.989 214 K N -0.135 120.440 120.400 0.292 0.000 2.495 214 K HA 0.485 4.801 4.320 -0.007 0.000 0.268 214 K C -0.160 176.642 176.600 0.337 0.000 1.008 214 K CA -0.797 55.604 56.287 0.191 0.000 0.882 214 K CB 1.544 34.036 32.500 -0.012 0.000 1.443 214 K HN 0.436 nan 8.250 nan 0.000 0.447 215 T N -2.366 112.326 114.554 0.230 0.000 2.802 215 T HA -0.019 4.327 4.350 -0.007 0.000 0.305 215 T C 0.978 175.714 174.700 0.060 0.000 1.053 215 T CA -0.267 62.011 62.100 0.297 0.000 1.058 215 T CB 0.447 69.428 68.868 0.189 0.000 0.988 215 T HN 0.778 nan 8.240 nan 0.000 0.539 216 W N 0.720 121.728 121.300 -0.486 0.000 2.317 216 W HA -0.213 4.444 4.660 -0.005 0.000 0.318 216 W C 2.145 178.439 176.519 -0.375 0.000 1.227 216 W CA 1.445 58.193 57.345 -0.994 0.000 1.269 216 W CB -0.553 28.149 29.460 -1.262 0.000 1.155 216 W HN 0.841 nan 8.180 nan 0.000 0.484 217 Y N 0.683 120.986 120.300 0.004 0.000 2.220 217 Y HA -0.160 4.385 4.550 -0.007 0.000 0.291 217 Y C 2.659 178.449 175.900 -0.183 0.000 1.129 217 Y CA 2.275 60.342 58.100 -0.055 0.000 1.161 217 Y CB -0.822 37.712 38.460 0.124 0.000 0.997 217 Y HN -0.166 nan 8.280 nan 0.000 0.522 218 S N 0.114 115.716 115.700 -0.163 0.000 2.382 218 S HA -0.194 4.272 4.470 -0.007 0.000 0.228 218 S C 2.263 176.620 174.600 -0.405 0.000 1.027 218 S CA 0.908 58.971 58.200 -0.229 0.000 0.991 218 S CB -0.709 62.450 63.200 -0.068 0.000 0.823 218 S HN 0.611 nan 8.310 nan 0.000 0.469 219 A N 1.689 124.169 122.820 -0.567 0.000 1.865 219 A HA -0.184 4.132 4.320 -0.007 0.000 0.217 219 A C 2.044 179.170 177.584 -0.764 0.000 1.191 219 A CA 2.027 53.439 52.037 -1.041 0.000 0.623 219 A CB -0.801 17.607 19.000 -0.986 0.000 0.826 219 A HN 0.484 nan 8.150 nan 0.000 0.444 220 E N -0.184 119.564 120.200 -0.752 0.000 2.058 220 E HA -0.232 4.114 4.350 -0.007 0.000 0.194 220 E C 2.136 178.466 176.600 -0.450 0.000 0.997 220 E CA 1.869 57.902 56.400 -0.612 0.000 0.801 220 E CB -0.312 28.922 29.700 -0.778 0.000 0.746 220 E HN 0.562 nan 8.360 nan 0.000 0.450 221 Q N -0.562 118.897 119.800 -0.568 0.000 2.096 221 Q HA -0.181 4.155 4.340 -0.007 0.000 0.204 221 Q C 2.223 178.097 176.000 -0.210 0.000 0.982 221 Q CA 1.608 57.173 55.803 -0.397 0.000 0.850 221 Q CB -0.577 27.917 28.738 -0.406 0.000 0.901 221 Q HN 0.452 nan 8.270 nan 0.000 0.422 222 F N 0.619 120.372 119.950 -0.328 0.000 2.095 222 F HA -0.268 4.255 4.527 -0.006 0.000 0.298 222 F C 2.377 178.097 175.800 -0.134 0.000 1.104 222 F CA 1.375 59.255 58.000 -0.200 0.000 1.232 222 F CB -0.221 38.658 39.000 -0.203 0.000 0.987 222 F HN 0.062 nan 8.300 nan 0.000 0.475 223 c N -0.495 118.156 118.600 0.086 0.000 2.429 223 c HA -0.144 4.422 4.570 -0.007 0.000 0.277 223 c C 2.816 176.832 174.090 -0.125 0.000 1.262 223 c CA 0.996 57.365 56.329 0.067 0.000 1.733 223 c CB -1.201 41.360 42.510 0.085 0.000 2.010 223 c HN 0.422 nan 8.230 nan 0.000 0.483 224 V N 1.989 121.782 119.914 -0.201 0.000 2.407 224 V HA -0.188 3.928 4.120 -0.007 0.000 0.248 224 V C 2.655 178.619 176.094 -0.217 0.000 1.055 224 V CA 2.462 64.613 62.300 -0.248 0.000 1.049 224 V CB -0.843 30.858 31.823 -0.203 0.000 0.662 224 V HN 0.782 nan 8.190 nan 0.000 0.455 225 S N 0.425 115.983 115.700 -0.236 0.000 2.442 225 S HA -0.145 4.321 4.470 -0.007 0.000 0.236 225 S C 1.581 176.024 174.600 -0.262 0.000 1.007 225 S CA 0.802 58.853 58.200 -0.249 0.000 0.965 225 S CB -0.241 62.777 63.200 -0.303 0.000 0.773 225 S HN 0.533 nan 8.310 nan 0.000 0.504 226 R N 1.365 121.706 120.500 -0.265 0.000 2.609 226 R HA 0.307 4.643 4.340 -0.007 0.000 0.326 226 R C 0.050 176.256 176.300 -0.157 0.000 1.090 226 R CA 0.049 56.040 56.100 -0.182 0.000 1.072 226 R CB -1.388 28.862 30.300 -0.083 0.000 1.330 226 R HN 0.462 nan 8.270 nan 0.000 0.572 227 N N 1.084 119.671 118.700 -0.189 0.000 2.740 227 N HA -0.191 4.545 4.740 -0.007 0.000 0.248 227 N C -0.979 174.405 175.510 -0.211 0.000 1.062 227 N CA 0.958 53.886 53.050 -0.203 0.000 0.704 227 N CB -0.740 37.626 38.487 -0.201 0.000 0.968 227 N HN 0.538 nan 8.380 nan 0.000 0.547 228 S N -1.903 113.670 115.700 -0.211 0.000 2.840 228 S HA 0.721 5.187 4.470 -0.007 0.000 0.307 228 S C -0.915 173.480 174.600 -0.342 0.000 1.180 228 S CA -0.926 57.187 58.200 -0.145 0.000 0.846 228 S CB 2.515 65.804 63.200 0.148 0.000 1.233 228 S HN 0.206 nan 8.310 nan 0.000 0.548 229 H N -0.577 118.531 119.070 0.064 0.000 2.928 229 H HA 0.473 5.025 4.556 -0.006 0.000 0.371 229 H C -0.704 174.660 175.328 0.061 0.000 1.186 229 H CA -0.718 55.350 56.048 0.033 0.000 1.134 229 H CB 1.340 31.126 29.762 0.039 0.000 1.824 229 H HN 0.549 nan 8.280 nan 0.000 0.554 230 L N 1.367 122.676 121.223 0.145 0.000 2.559 230 L HA -0.057 4.279 4.340 -0.007 0.000 0.282 230 L C 1.248 178.224 176.870 0.177 0.000 1.232 230 L CA 0.648 55.561 54.840 0.121 0.000 0.885 230 L CB 0.166 42.203 42.059 -0.035 0.000 1.131 230 L HN 0.509 nan 8.230 nan 0.000 0.498 231 T N 2.402 117.051 114.554 0.159 0.000 2.916 231 T HA 0.171 4.517 4.350 -0.007 0.000 0.303 231 T C 0.424 175.114 174.700 -0.016 0.000 1.025 231 T CA -0.665 61.496 62.100 0.102 0.000 1.142 231 T CB 0.397 69.365 68.868 0.165 0.000 0.947 231 T HN 0.751 nan 8.240 nan 0.000 0.544 232 S N 3.115 118.663 115.700 -0.253 0.000 2.669 232 S HA 0.679 5.145 4.470 -0.007 0.000 0.270 232 S C -0.571 173.570 174.600 -0.765 0.000 1.225 232 S CA -0.835 56.761 58.200 -1.008 0.000 0.991 232 S CB 1.296 63.861 63.200 -1.057 0.000 0.987 232 S HN 0.578 nan 8.310 nan 0.000 0.552 233 V N 1.369 120.655 119.914 -1.046 0.000 2.532 233 V HA 0.480 4.596 4.120 -0.007 0.000 0.294 233 V C 0.401 176.458 176.094 -0.061 0.000 1.036 233 V CA -0.183 61.960 62.300 -0.261 0.000 0.876 233 V CB 1.318 33.201 31.823 0.100 0.000 1.012 233 V HN 1.195 nan 8.190 nan 0.000 0.432 234 T N -1.074 113.472 114.554 -0.013 0.000 3.111 234 T HA 0.357 4.703 4.350 -0.007 0.000 0.284 234 T C 0.316 175.116 174.700 0.167 0.000 0.983 234 T CA 0.348 62.509 62.100 0.102 0.000 0.900 234 T CB 0.314 69.193 68.868 0.019 0.000 1.132 234 T HN 0.862 nan 8.240 nan 0.000 0.531 235 S N -0.536 115.256 115.700 0.154 0.000 2.570 235 S HA 0.472 4.938 4.470 -0.007 0.000 0.270 235 S C 0.533 175.246 174.600 0.187 0.000 1.149 235 S CA -0.614 57.705 58.200 0.199 0.000 0.837 235 S CB 2.019 65.303 63.200 0.140 0.000 1.124 235 S HN 0.112 nan 8.310 nan 0.000 0.465 236 E N 1.155 121.527 120.200 0.286 0.000 2.118 236 E HA -0.177 4.169 4.350 -0.007 0.000 0.195 236 E C 1.845 178.507 176.600 0.103 0.000 0.992 236 E CA 1.923 58.478 56.400 0.259 0.000 0.804 236 E CB -0.248 29.598 29.700 0.244 0.000 0.741 236 E HN 0.772 nan 8.360 nan 0.000 0.458 237 S N 0.080 115.854 115.700 0.123 0.000 2.383 237 S HA -0.206 4.260 4.470 -0.007 0.000 0.227 237 S C 2.021 176.662 174.600 0.068 0.000 1.026 237 S CA 1.287 59.572 58.200 0.142 0.000 0.981 237 S CB -0.214 63.135 63.200 0.248 0.000 0.818 237 S HN 0.384 nan 8.310 nan 0.000 0.472 238 E N 0.995 121.254 120.200 0.097 0.000 2.072 238 E HA -0.233 4.113 4.350 -0.007 0.000 0.191 238 E C 2.296 178.788 176.600 -0.181 0.000 0.985 238 E CA 1.175 57.543 56.400 -0.053 0.000 0.801 238 E CB -0.258 29.509 29.700 0.111 0.000 0.750 238 E HN 0.613 nan 8.360 nan 0.000 0.452 239 Q N 1.188 120.872 119.800 -0.193 0.000 2.061 239 Q HA -0.251 4.085 4.340 -0.007 0.000 0.204 239 Q C 1.914 177.819 176.000 -0.158 0.000 0.984 239 Q CA 2.264 57.930 55.803 -0.229 0.000 0.846 239 Q CB -0.169 28.243 28.738 -0.544 0.000 0.902 239 Q HN 0.373 nan 8.270 nan 0.000 0.421 240 E N -1.131 118.943 120.200 -0.210 0.000 2.051 240 E HA -0.207 4.139 4.350 -0.007 0.000 0.192 240 E C 1.775 177.989 176.600 -0.644 0.000 0.991 240 E CA 1.180 57.288 56.400 -0.487 0.000 0.799 240 E CB -0.364 29.186 29.700 -0.250 0.000 0.748 240 E HN 0.497 nan 8.360 nan 0.000 0.449 241 F N 1.393 120.940 119.950 -0.671 0.000 2.126 241 F HA -0.207 4.316 4.527 -0.007 0.000 0.299 241 F C 1.864 177.312 175.800 -0.587 0.000 1.096 241 F CA 1.455 58.983 58.000 -0.786 0.000 1.255 241 F CB -0.200 37.906 39.000 -1.489 0.000 0.997 241 F HN 0.008 nan 8.300 nan 0.000 0.479 242 L N -0.560 120.343 121.223 -0.534 0.000 2.027 242 L HA -0.217 4.119 4.340 -0.007 0.000 0.206 242 L C 2.637 179.366 176.870 -0.236 0.000 1.074 242 L CA 1.681 56.302 54.840 -0.365 0.000 0.745 242 L CB -1.283 40.690 42.059 -0.143 0.000 0.898 242 L HN 0.417 nan 8.230 nan 0.000 0.433 243 Y N 0.289 120.478 120.300 -0.185 0.000 2.242 243 Y HA -0.101 4.449 4.550 -0.001 0.000 0.291 243 Y C 2.273 178.072 175.900 -0.168 0.000 1.137 243 Y CA 0.633 58.662 58.100 -0.118 0.000 1.181 243 Y CB -0.818 37.600 38.460 -0.071 0.000 0.989 243 Y HN -0.058 nan 8.280 nan 0.000 0.527 244 K N 0.209 120.252 120.400 -0.596 0.000 2.026 244 K HA -0.111 4.205 4.320 -0.007 0.000 0.208 244 K C 2.025 178.390 176.600 -0.393 0.000 1.048 244 K CA 2.109 58.132 56.287 -0.441 0.000 0.929 244 K CB -0.450 31.716 32.500 -0.557 0.000 0.713 244 K HN 0.355 nan 8.250 nan 0.000 0.439 245 T N 1.124 115.298 114.554 -0.634 0.000 2.833 245 T HA -0.122 4.224 4.350 -0.007 0.000 0.269 245 T C 1.942 176.260 174.700 -0.635 0.000 1.054 245 T CA 1.251 62.864 62.100 -0.812 0.000 1.135 245 T CB -0.208 67.795 68.868 -1.442 0.000 0.869 245 T HN 0.317 nan 8.240 nan 0.000 0.466 246 A N 0.921 123.540 122.820 -0.335 0.000 2.019 246 A HA 0.343 4.659 4.320 -0.007 0.000 0.219 246 A C 2.026 179.653 177.584 0.071 0.000 1.164 246 A CA 1.163 53.175 52.037 -0.040 0.000 0.644 246 A CB -1.228 17.865 19.000 0.154 0.000 0.805 246 A HN 0.808 nan 8.150 nan 0.000 0.449 247 G N -1.696 107.093 108.800 -0.018 0.000 2.366 247 G HA2 0.140 4.096 3.960 -0.007 0.000 0.299 247 G HA3 0.140 4.096 3.960 -0.007 0.000 0.299 247 G C 1.444 176.368 174.900 0.040 0.000 1.020 247 G CA 0.970 46.067 45.100 -0.005 0.000 1.026 247 G HN 2.097 nan 8.290 nan 0.000 0.512 248 G N -2.094 106.749 108.800 0.070 0.000 2.179 248 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.260 248 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.260 248 G C 0.474 175.401 174.900 0.045 0.000 0.977 248 G CA 0.611 45.739 45.100 0.047 0.000 0.641 248 G HN 1.303 nan 8.290 nan 0.000 0.533 249 L N 0.448 121.725 121.223 0.091 0.000 2.360 249 L HA 0.607 4.943 4.340 -0.007 0.000 0.271 249 L C 0.924 177.787 176.870 -0.011 0.000 1.057 249 L CA -1.075 53.766 54.840 0.002 0.000 0.803 249 L CB 1.317 43.337 42.059 -0.066 0.000 1.207 249 L HN 0.008 nan 8.230 nan 0.000 0.445 250 I N 1.689 122.157 120.570 -0.169 0.000 2.342 250 I HA 0.211 4.377 4.170 -0.007 0.000 0.291 250 I C -1.007 174.894 176.117 -0.361 0.000 1.010 250 I CA -0.106 61.069 61.300 -0.208 0.000 1.308 250 I CB 0.466 38.285 38.000 -0.301 0.000 1.400 250 I HN 0.361 nan 8.210 nan 0.000 0.488 251 Y N 3.990 124.210 120.300 -0.134 0.000 2.391 251 Y HA 0.285 4.830 4.550 -0.008 0.000 0.341 251 Y C -0.415 175.483 175.900 -0.003 0.000 0.965 251 Y CA -0.766 57.308 58.100 -0.044 0.000 1.067 251 Y CB 1.295 39.755 38.460 -0.001 0.000 1.199 251 Y HN 0.495 nan 8.280 nan 0.000 0.450 252 W N 5.768 127.224 121.300 0.260 0.000 2.257 252 W HA 0.316 4.971 4.660 -0.008 0.000 0.337 252 W C 0.306 176.964 176.519 0.230 0.000 1.321 252 W CA -0.220 57.286 57.345 0.268 0.000 1.267 252 W CB 0.379 30.036 29.460 0.329 0.000 1.187 252 W HN 0.385 nan 8.180 nan 0.000 0.565 253 I N -0.326 120.567 120.570 0.538 0.000 3.436 253 I HA 0.741 4.907 4.170 -0.007 0.000 0.300 253 I C 1.145 177.568 176.117 0.510 0.000 1.131 253 I CA -1.228 60.291 61.300 0.365 0.000 1.001 253 I CB 1.123 39.238 38.000 0.192 0.000 1.305 253 I HN 0.472 nan 8.210 nan 0.000 0.494 254 G N 1.626 110.728 108.800 0.504 0.000 3.210 254 G HA2 0.227 4.183 3.960 -0.007 0.000 0.220 254 G HA3 0.227 4.183 3.960 -0.007 0.000 0.220 254 G C 0.405 175.766 174.900 0.767 0.000 1.200 254 G CA -0.220 45.267 45.100 0.644 0.000 0.834 254 G HN 0.371 nan 8.290 nan 0.000 0.524 255 L N 1.206 122.729 121.223 0.500 0.000 2.418 255 L HA 0.405 4.741 4.340 -0.007 0.000 0.274 255 L C 0.388 177.336 176.870 0.130 0.000 1.135 255 L CA 0.191 55.054 54.840 0.039 0.000 0.870 255 L CB 1.248 43.130 42.059 -0.295 0.000 1.154 255 L HN 0.039 nan 8.230 nan 0.000 0.462 256 T N 3.274 117.848 114.554 0.033 0.000 2.885 256 T HA 0.283 4.629 4.350 -0.007 0.000 0.322 256 T C -0.806 173.645 174.700 -0.415 0.000 1.387 256 T CA -0.849 61.078 62.100 -0.288 0.000 1.041 256 T CB 1.286 69.673 68.868 -0.803 0.000 1.287 256 T HN 0.437 nan 8.240 nan 0.000 0.491 257 K N 1.663 121.616 120.400 -0.744 0.000 2.326 257 K HA 0.690 5.006 4.320 -0.007 0.000 0.275 257 K C -0.437 175.878 176.600 -0.475 0.000 1.018 257 K CA -0.420 55.389 56.287 -0.796 0.000 0.962 257 K CB 1.055 33.013 32.500 -0.903 0.000 0.953 257 K HN 0.661 nan 8.250 nan 0.000 0.475 258 A N 1.422 124.014 122.820 -0.379 0.000 2.574 258 A HA 0.784 5.100 4.320 -0.007 0.000 0.297 258 A C -0.462 177.000 177.584 -0.203 0.000 1.062 258 A CA -0.101 51.789 52.037 -0.245 0.000 0.686 258 A CB 1.701 20.607 19.000 -0.156 0.000 1.285 258 A HN 0.833 nan 8.150 nan 0.000 0.403 259 G N 0.287 108.991 108.800 -0.160 0.000 2.707 259 G HA2 0.125 4.081 3.960 -0.007 0.000 0.686 259 G HA3 0.125 4.081 3.960 -0.007 0.000 0.686 259 G C 0.629 175.445 174.900 -0.139 0.000 1.315 259 G CA -0.070 44.956 45.100 -0.124 0.000 0.832 259 G HN 1.003 nan 8.290 nan 0.000 0.573 260 M N 0.217 119.754 119.600 -0.104 0.000 2.108 260 M HA -0.107 4.369 4.480 -0.007 0.000 0.257 260 M C 2.240 178.470 176.300 -0.118 0.000 1.071 260 M CA 2.522 57.762 55.300 -0.100 0.000 1.093 260 M CB -1.031 31.527 32.600 -0.070 0.000 1.345 260 M HN 0.774 nan 8.290 nan 0.000 0.403 261 E N -1.066 119.065 120.200 -0.114 0.000 2.478 261 E HA 0.180 4.526 4.350 -0.007 0.000 0.194 261 E C 0.986 177.482 176.600 -0.174 0.000 1.045 261 E CA 0.341 56.672 56.400 -0.115 0.000 0.868 261 E CB -0.037 29.617 29.700 -0.077 0.000 0.885 261 E HN 0.681 nan 8.360 nan 0.000 0.505 262 G N 2.737 111.395 108.800 -0.236 0.000 2.249 262 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.273 262 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.273 262 G C -0.460 174.181 174.900 -0.432 0.000 1.036 262 G CA 0.219 45.099 45.100 -0.366 0.000 0.824 262 G HN 0.181 nan 8.290 nan 0.000 0.504 263 D N -0.709 119.512 120.400 -0.298 0.000 2.399 263 D HA 0.294 4.930 4.640 -0.007 0.000 0.241 263 D C 0.963 177.013 176.300 -0.417 0.000 1.133 263 D CA -0.020 53.831 54.000 -0.248 0.000 0.890 263 D CB 0.438 41.193 40.800 -0.075 0.000 1.201 263 D HN 0.335 nan 8.370 nan 0.000 0.432 264 W N 1.038 122.103 121.300 -0.393 0.000 2.170 264 W HA 0.229 4.886 4.660 -0.006 0.000 0.336 264 W C 0.983 176.940 176.519 -0.937 0.000 1.283 264 W CA -0.072 56.829 57.345 -0.740 0.000 1.224 264 W CB 0.483 29.342 29.460 -1.002 0.000 1.132 264 W HN 0.223 nan 8.180 nan 0.000 0.571 265 S N 0.918 116.302 115.700 -0.526 0.000 2.638 265 S HA 0.618 5.084 4.470 -0.007 0.000 0.274 265 S C -1.682 172.751 174.600 -0.278 0.000 1.157 265 S CA -1.315 56.708 58.200 -0.297 0.000 0.826 265 S CB 1.024 64.165 63.200 -0.097 0.000 1.139 265 S HN 0.455 nan 8.310 nan 0.000 0.474 266 W N 0.799 122.229 121.300 0.217 0.000 2.433 266 W HA 0.569 5.225 4.660 -0.006 0.000 0.315 266 W C 1.327 177.937 176.519 0.152 0.000 1.087 266 W CA -0.864 56.605 57.345 0.207 0.000 1.205 266 W CB 1.762 31.351 29.460 0.214 0.000 1.288 266 W HN 0.610 nan 8.180 nan 0.000 0.504 267 V N 3.088 123.282 119.914 0.466 0.000 2.626 267 V HA -0.256 3.860 4.120 -0.007 0.000 0.252 267 V C 1.637 177.748 176.094 0.028 0.000 1.067 267 V CA 2.546 65.026 62.300 0.301 0.000 1.081 267 V CB -0.386 31.686 31.823 0.415 0.000 0.686 267 V HN 0.713 nan 8.190 nan 0.000 0.468 268 D N -1.822 118.589 120.400 0.019 0.000 2.336 268 D HA -0.034 4.602 4.640 -0.007 0.000 0.229 268 D C 0.764 177.025 176.300 -0.066 0.000 1.061 268 D CA 0.740 54.593 54.000 -0.245 0.000 0.875 268 D CB -0.227 40.515 40.800 -0.096 0.000 0.904 268 D HN 0.517 nan 8.370 nan 0.000 0.525 269 D N -1.306 119.142 120.400 0.080 0.000 2.911 269 D HA -0.148 4.488 4.640 -0.007 0.000 0.199 269 D C -0.537 175.870 176.300 0.179 0.000 1.041 269 D CA 1.092 55.165 54.000 0.122 0.000 1.013 269 D CB -2.157 38.676 40.800 0.055 0.000 1.093 269 D HN 0.289 nan 8.370 nan 0.000 0.431 270 T N 2.602 117.282 114.554 0.210 0.000 2.866 270 T HA 0.222 4.568 4.350 -0.007 0.000 0.293 270 T C -2.227 172.721 174.700 0.413 0.000 1.005 270 T CA -0.416 61.822 62.100 0.229 0.000 1.162 270 T CB 0.891 69.812 68.868 0.088 0.000 0.968 270 T HN -0.031 nan 8.240 nan 0.000 0.530 271 P HA 0.075 nan 4.420 nan 0.000 0.264 271 P C -0.562 177.023 177.300 0.474 0.000 1.183 271 P CA -0.256 63.039 63.100 0.325 0.000 0.763 271 P CB 0.230 32.056 31.700 0.211 0.000 0.807 272 F N 3.685 123.813 119.950 0.295 0.000 2.420 272 F HA 0.277 4.797 4.527 -0.012 0.000 0.352 272 F C 0.560 176.519 175.800 0.264 0.000 1.108 272 F CA -0.423 57.744 58.000 0.278 0.000 1.162 272 F CB 0.393 39.409 39.000 0.026 0.000 1.118 272 F HN 0.165 nan 8.300 nan 0.000 0.510 273 N N 6.516 125.056 118.700 -0.267 0.000 2.589 273 N HA 0.072 4.808 4.740 -0.007 0.000 0.232 273 N C 0.762 176.096 175.510 -0.294 0.000 1.015 273 N CA -0.028 52.940 53.050 -0.136 0.000 0.931 273 N CB 0.995 39.472 38.487 -0.017 0.000 1.150 273 N HN 0.880 nan 8.380 nan 0.000 0.512 274 K N 2.550 122.943 120.400 -0.011 0.000 2.057 274 K HA -0.050 4.266 4.320 -0.007 0.000 0.206 274 K C 1.262 177.926 176.600 0.107 0.000 1.050 274 K CA 1.046 57.447 56.287 0.190 0.000 0.935 274 K CB 0.235 32.950 32.500 0.358 0.000 0.715 274 K HN 0.280 nan 8.250 nan 0.000 0.439 275 V N 1.605 121.552 119.914 0.056 0.000 2.255 275 V HA -0.253 3.863 4.120 -0.007 0.000 0.247 275 V C 2.370 178.441 176.094 -0.039 0.000 1.051 275 V CA 1.730 64.043 62.300 0.022 0.000 1.018 275 V CB -0.422 31.411 31.823 0.018 0.000 0.641 275 V HN 0.433 nan 8.190 nan 0.000 0.445 276 Q N -0.548 119.213 119.800 -0.064 0.000 2.378 276 Q HA -0.014 4.322 4.340 -0.007 0.000 0.205 276 Q C 2.314 178.148 176.000 -0.277 0.000 0.954 276 Q CA 1.112 56.835 55.803 -0.132 0.000 0.901 276 Q CB -0.138 28.571 28.738 -0.049 0.000 0.981 276 Q HN 0.596 nan 8.270 nan 0.000 0.483 277 S N 0.639 116.246 115.700 -0.156 0.000 2.528 277 S HA 0.116 4.582 4.470 -0.007 0.000 0.219 277 S C 1.884 176.404 174.600 -0.134 0.000 0.985 277 S CA 0.449 58.586 58.200 -0.106 0.000 0.914 277 S CB 0.164 63.441 63.200 0.129 0.000 0.776 277 S HN 0.428 nan 8.310 nan 0.000 0.526 278 A N 3.016 125.822 122.820 -0.024 0.000 1.948 278 A HA -0.217 4.099 4.320 -0.007 0.000 0.220 278 A C 2.057 179.630 177.584 -0.018 0.000 1.177 278 A CA 1.682 53.785 52.037 0.111 0.000 0.636 278 A CB -0.566 18.458 19.000 0.041 0.000 0.815 278 A HN 0.667 nan 8.150 nan 0.000 0.449 279 R N -2.136 118.178 120.500 -0.309 0.000 2.323 279 R HA 0.087 4.423 4.340 -0.007 0.000 0.198 279 R C 0.618 176.695 176.300 -0.371 0.000 0.988 279 R CA 0.855 56.753 56.100 -0.336 0.000 1.041 279 R CB -0.348 29.710 30.300 -0.404 0.000 0.926 279 R HN 0.375 nan 8.270 nan 0.000 0.476 280 F N -0.375 119.289 119.950 -0.477 0.000 2.746 280 F HA 0.286 4.810 4.527 -0.006 0.000 0.297 280 F C 0.211 175.367 175.800 -1.074 0.000 1.113 280 F CA -1.395 55.998 58.000 -1.012 0.000 1.367 280 F CB -0.210 37.671 39.000 -1.864 0.000 1.111 280 F HN -0.053 nan 8.300 nan 0.000 0.590 281 W N 0.802 121.900 121.300 -0.338 0.000 2.313 281 W HA 0.442 5.101 4.660 -0.002 0.000 0.328 281 W C 0.323 176.797 176.519 -0.075 0.000 1.197 281 W CA -0.785 56.501 57.345 -0.098 0.000 1.235 281 W CB 0.333 29.791 29.460 -0.003 0.000 1.158 281 W HN -0.303 nan 8.180 nan 0.000 0.578 282 I N 4.865 125.585 120.570 0.250 0.000 2.775 282 I HA -0.074 4.092 4.170 -0.007 0.000 0.290 282 I C -1.664 174.531 176.117 0.129 0.000 1.203 282 I CA -1.362 60.021 61.300 0.138 0.000 1.433 282 I CB 0.119 38.198 38.000 0.131 0.000 1.354 282 I HN -0.002 nan 8.210 nan 0.000 0.579 283 P HA -0.018 nan 4.420 nan 0.000 0.261 283 P C 0.695 178.013 177.300 0.031 0.000 1.183 283 P CA 0.883 64.006 63.100 0.038 0.000 0.761 283 P CB 0.449 32.158 31.700 0.016 0.000 0.785 284 G N 1.720 110.526 108.800 0.010 0.000 2.217 284 G HA2 -0.179 3.777 3.960 -0.007 0.000 0.246 284 G HA3 -0.179 3.777 3.960 -0.007 0.000 0.246 284 G C 0.072 174.956 174.900 -0.026 0.000 0.990 284 G CA -0.313 44.783 45.100 -0.008 0.000 0.627 284 G HN 0.513 nan 8.290 nan 0.000 0.522 285 E N 1.393 121.588 120.200 -0.010 0.000 2.227 285 E HA 0.500 4.846 4.350 -0.007 0.000 0.268 285 E C -2.512 173.840 176.600 -0.414 0.000 0.990 285 E CA -1.956 54.405 56.400 -0.065 0.000 0.856 285 E CB 1.601 31.404 29.700 0.172 0.000 1.159 285 E HN 0.235 nan 8.360 nan 0.000 0.401 286 P HA 0.103 nan 4.420 nan 0.000 0.281 286 P C 0.046 177.249 177.300 -0.161 0.000 1.252 286 P CA -0.219 62.593 63.100 -0.480 0.000 0.778 286 P CB 0.522 31.815 31.700 -0.679 0.000 0.895 287 N N 2.124 120.806 118.700 -0.030 0.000 2.205 287 N HA -0.063 4.673 4.740 -0.007 0.000 0.201 287 N C 0.350 175.881 175.510 0.034 0.000 1.128 287 N CA -0.278 52.771 53.050 -0.002 0.000 0.867 287 N CB -0.893 37.598 38.487 0.008 0.000 0.996 287 N HN 0.223 nan 8.380 nan 0.000 0.503 288 N N 0.538 119.283 118.700 0.075 0.000 2.705 288 N HA -0.213 4.523 4.740 -0.007 0.000 0.255 288 N C -0.664 174.872 175.510 0.044 0.000 1.008 288 N CA 0.716 53.814 53.050 0.080 0.000 0.742 288 N CB -1.471 37.066 38.487 0.084 0.000 0.906 288 N HN 0.605 nan 8.380 nan 0.000 0.541 289 A N 0.541 123.387 122.820 0.043 0.000 2.548 289 A HA 0.480 4.796 4.320 -0.007 0.000 0.247 289 A C 1.765 179.358 177.584 0.016 0.000 1.067 289 A CA 0.753 52.809 52.037 0.031 0.000 0.757 289 A CB -0.399 18.626 19.000 0.042 0.000 0.996 289 A HN 1.642 nan 8.150 nan 0.000 0.504 290 G N 2.514 111.323 108.800 0.015 0.000 2.203 290 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.263 290 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.263 290 G C 0.391 175.296 174.900 0.007 0.000 1.012 290 G CA 0.490 45.596 45.100 0.010 0.000 0.749 290 G HN 1.474 nan 8.290 nan 0.000 0.512 291 N N -0.761 117.949 118.700 0.017 0.000 2.710 291 N HA -0.200 4.536 4.740 -0.007 0.000 0.249 291 N C 0.283 175.811 175.510 0.030 0.000 1.059 291 N CA 1.507 54.585 53.050 0.046 0.000 0.720 291 N CB -1.124 37.393 38.487 0.049 0.000 0.983 291 N HN 0.905 nan 8.380 nan 0.000 0.544 292 N N -0.057 118.570 118.700 -0.122 0.000 2.475 292 N HA 0.031 4.767 4.740 -0.007 0.000 0.272 292 N C -1.242 173.919 175.510 -0.581 0.000 1.482 292 N CA -0.030 52.801 53.050 -0.365 0.000 0.863 292 N CB 0.563 38.972 38.487 -0.130 0.000 1.400 292 N HN 0.179 nan 8.380 nan 0.000 0.489 293 E N 0.885 120.762 120.200 -0.538 0.000 2.376 293 E HA 0.165 4.511 4.350 -0.007 0.000 0.236 293 E C -0.618 175.942 176.600 -0.068 0.000 0.962 293 E CA -0.471 55.813 56.400 -0.193 0.000 0.768 293 E CB 0.558 30.300 29.700 0.070 0.000 1.236 293 E HN 0.341 nan 8.360 nan 0.000 0.431 294 H N -0.215 118.870 119.070 0.025 0.000 2.592 294 H HA 0.248 4.799 4.556 -0.008 0.000 0.279 294 H C 0.047 175.226 175.328 -0.249 0.000 1.089 294 H CA -0.411 55.509 56.048 -0.214 0.000 1.150 294 H CB 0.242 29.830 29.762 -0.289 0.000 1.575 294 H HN 0.276 nan 8.280 nan 0.000 0.547 295 c N -0.099 118.565 118.600 0.108 0.000 2.971 295 c HA 0.840 5.406 4.570 -0.007 0.000 0.310 295 c C 0.917 175.282 174.090 0.459 0.000 1.285 295 c CA -0.748 55.550 56.329 -0.051 0.000 1.593 295 c CB 1.956 44.003 42.510 -0.771 0.000 2.076 295 c HN 0.589 nan 8.230 nan 0.000 0.472 296 G N 1.355 110.396 108.800 0.401 0.000 2.524 296 G HA2 0.713 4.669 3.960 -0.007 0.000 0.310 296 G HA3 0.713 4.669 3.960 -0.007 0.000 0.310 296 G C -1.456 173.696 174.900 0.420 0.000 1.279 296 G CA -0.413 44.868 45.100 0.302 0.000 0.974 296 G HN 0.911 nan 8.290 nan 0.000 0.484 297 N N -0.497 118.304 118.700 0.168 0.000 2.405 297 N HA 0.540 5.276 4.740 -0.007 0.000 0.285 297 N C -1.062 174.451 175.510 0.004 0.000 1.262 297 N CA -0.993 52.089 53.050 0.052 0.000 0.773 297 N CB 1.592 39.854 38.487 -0.375 0.000 1.490 297 N HN 0.375 nan 8.380 nan 0.000 0.486 298 I N 0.607 121.217 120.570 0.066 0.000 2.371 298 I HA 0.174 4.340 4.170 -0.007 0.000 0.290 298 I C 1.202 177.361 176.117 0.070 0.000 1.028 298 I CA -0.094 61.302 61.300 0.161 0.000 1.345 298 I CB 1.133 39.254 38.000 0.203 0.000 1.407 298 I HN 0.797 nan 8.210 nan 0.000 0.501 299 K N 5.211 125.647 120.400 0.060 0.000 2.424 299 K HA 0.375 4.691 4.320 -0.007 0.000 0.200 299 K C 0.308 176.912 176.600 0.007 0.000 1.279 299 K CA 0.047 56.327 56.287 -0.012 0.000 0.918 299 K CB 0.682 33.157 32.500 -0.040 0.000 1.287 299 K HN 0.630 nan 8.250 nan 0.000 0.502 300 A N 2.380 125.202 122.820 0.003 0.000 2.324 300 A HA 0.499 4.815 4.320 -0.007 0.000 0.330 300 A C -2.576 174.937 177.584 -0.118 0.000 1.165 300 A CA -1.724 50.283 52.037 -0.049 0.000 0.813 300 A CB 0.768 19.730 19.000 -0.064 0.000 1.197 300 A HN 0.148 nan 8.150 nan 0.000 0.484 301 P HA 0.193 nan 4.420 nan 0.000 0.231 301 P C -0.505 176.332 177.300 -0.772 0.000 1.811 301 P CA 0.437 63.377 63.100 -0.267 0.000 1.051 301 P CB 0.147 31.833 31.700 -0.024 0.000 1.951 302 S N 1.524 116.531 115.700 -1.155 0.000 2.588 302 S HA 0.280 4.746 4.470 -0.007 0.000 0.269 302 S C 0.845 174.989 174.600 -0.761 0.000 1.157 302 S CA -0.726 56.908 58.200 -0.944 0.000 0.824 302 S CB 0.678 63.651 63.200 -0.378 0.000 1.126 302 S HN 0.081 nan 8.310 nan 0.000 0.464 303 L N 1.155 122.196 121.223 -0.302 0.000 2.127 303 L HA -0.049 4.287 4.340 -0.007 0.000 0.211 303 L C 0.879 177.723 176.870 -0.044 0.000 1.089 303 L CA 1.273 56.117 54.840 0.008 0.000 0.757 303 L CB -0.246 41.889 42.059 0.126 0.000 0.899 303 L HN 0.694 nan 8.230 nan 0.000 0.434 304 Q N -0.746 118.988 119.800 -0.111 0.000 2.553 304 Q HA 0.238 4.574 4.340 -0.007 0.000 0.221 304 Q C 0.542 176.473 176.000 -0.115 0.000 1.219 304 Q CA 0.108 55.849 55.803 -0.102 0.000 0.955 304 Q CB 1.048 29.753 28.738 -0.055 0.000 1.399 304 Q HN 0.262 nan 8.270 nan 0.000 0.551 305 A N 2.103 124.834 122.820 -0.149 0.000 2.211 305 A HA 0.142 4.458 4.320 -0.007 0.000 0.208 305 A C -0.472 177.203 177.584 0.153 0.000 1.250 305 A CA -0.264 51.754 52.037 -0.031 0.000 0.935 305 A CB 0.526 19.531 19.000 0.008 0.000 0.982 305 A HN 0.511 nan 8.150 nan 0.000 0.490 306 W N 0.682 121.952 121.300 -0.050 0.000 2.261 306 W HA 0.614 5.272 4.660 -0.003 0.000 0.323 306 W C 0.010 176.584 176.519 0.091 0.000 1.243 306 W CA -1.151 56.120 57.345 -0.124 0.000 1.210 306 W CB 0.010 29.116 29.460 -0.591 0.000 1.149 306 W HN 0.293 nan 8.180 nan 0.000 0.562 307 N N 1.799 120.684 118.700 0.309 0.000 2.229 307 N HA 0.196 4.932 4.740 -0.007 0.000 0.298 307 N C -1.413 174.291 175.510 0.323 0.000 1.114 307 N CA -0.535 52.703 53.050 0.313 0.000 0.776 307 N CB 1.372 39.937 38.487 0.130 0.000 1.501 307 N HN 0.319 nan 8.380 nan 0.000 0.474 308 D N 1.472 122.095 120.400 0.372 0.000 2.256 308 D HA 0.587 5.223 4.640 -0.007 0.000 0.250 308 D C -0.841 175.633 176.300 0.289 0.000 1.093 308 D CA -0.542 53.683 54.000 0.374 0.000 0.882 308 D CB 1.415 42.496 40.800 0.468 0.000 1.185 308 D HN 0.559 nan 8.370 nan 0.000 0.437 309 A N 2.416 125.453 122.820 0.361 0.000 2.594 309 A HA 0.665 4.981 4.320 -0.007 0.000 0.291 309 A C -2.951 174.881 177.584 0.413 0.000 1.105 309 A CA -1.698 50.544 52.037 0.343 0.000 0.694 309 A CB 1.380 20.556 19.000 0.294 0.000 1.291 309 A HN 0.413 nan 8.150 nan 0.000 0.410 310 P HA 0.195 nan 4.420 nan 0.000 0.267 310 P C 0.601 178.130 177.300 0.381 0.000 1.205 310 P CA -0.183 63.044 63.100 0.212 0.000 0.765 310 P CB 0.358 32.148 31.700 0.149 0.000 0.828 311 c N 1.636 120.332 118.600 0.160 0.000 2.410 311 c HA -0.109 4.457 4.570 -0.007 0.000 0.281 311 c C 1.737 175.949 174.090 0.204 0.000 1.318 311 c CA 1.036 57.396 56.329 0.052 0.000 1.776 311 c CB -1.236 41.221 42.510 -0.087 0.000 1.942 311 c HN 0.607 nan 8.230 nan 0.000 0.508 312 D N 0.258 120.781 120.400 0.206 0.000 2.340 312 D HA 0.047 4.683 4.640 -0.007 0.000 0.220 312 D C 0.749 177.185 176.300 0.227 0.000 1.039 312 D CA 0.547 54.661 54.000 0.190 0.000 0.866 312 D CB -0.025 40.843 40.800 0.113 0.000 0.913 312 D HN 0.470 nan 8.370 nan 0.000 0.523 313 K N 1.148 121.754 120.400 0.343 0.000 2.202 313 K HA 0.156 4.472 4.320 -0.007 0.000 0.264 313 K C -0.098 176.658 176.600 0.260 0.000 1.010 313 K CA -0.242 56.173 56.287 0.214 0.000 0.940 313 K CB 0.742 33.362 32.500 0.201 0.000 0.983 313 K HN -0.099 nan 8.250 nan 0.000 0.475 314 T N 0.410 114.900 114.554 -0.108 0.000 2.795 314 T HA 0.641 4.987 4.350 -0.007 0.000 0.282 314 T C -0.502 173.902 174.700 -0.492 0.000 0.980 314 T CA -0.632 61.447 62.100 -0.035 0.000 1.012 314 T CB 0.154 69.010 68.868 -0.020 0.000 0.936 314 T HN 0.289 nan 8.240 nan 0.000 0.457 315 F N 0.396 120.360 119.950 0.023 0.000 2.664 315 F HA 0.550 5.074 4.527 -0.005 0.000 0.317 315 F C 0.093 175.884 175.800 -0.015 0.000 1.108 315 F CA -1.600 56.271 58.000 -0.215 0.000 0.957 315 F CB 1.388 39.986 39.000 -0.671 0.000 1.365 315 F HN 0.461 nan 8.300 nan 0.000 0.475 316 L N 1.369 122.618 121.223 0.043 0.000 2.473 316 L HA 0.252 4.588 4.340 -0.007 0.000 0.265 316 L C -0.628 176.394 176.870 0.253 0.000 1.243 316 L CA 0.129 54.942 54.840 -0.045 0.000 0.822 316 L CB 0.116 41.846 42.059 -0.548 0.000 1.101 316 L HN 0.603 nan 8.230 nan 0.000 0.507 317 F N -1.039 119.073 119.950 0.269 0.000 2.645 317 F HA 0.732 5.254 4.527 -0.008 0.000 0.310 317 F C -1.040 174.892 175.800 0.221 0.000 1.102 317 F CA -1.227 56.970 58.000 0.328 0.000 0.952 317 F CB 1.110 40.269 39.000 0.265 0.000 1.326 317 F HN 0.041 nan 8.300 nan 0.000 0.456 318 I N 2.363 123.064 120.570 0.218 0.000 2.389 318 I HA 0.428 4.594 4.170 -0.007 0.000 0.288 318 I C -0.882 175.313 176.117 0.130 0.000 0.999 318 I CA -0.595 60.623 61.300 -0.138 0.000 1.129 318 I CB 1.534 39.241 38.000 -0.487 0.000 1.288 318 I HN 0.701 nan 8.210 nan 0.000 0.444 319 c N 5.040 123.754 118.600 0.188 0.000 2.364 319 c HA 0.525 5.091 4.570 -0.007 0.000 0.356 319 c C 0.258 174.518 174.090 0.284 0.000 1.201 319 c CA -0.624 55.876 56.329 0.285 0.000 2.227 319 c CB 1.045 43.783 42.510 0.380 0.000 2.387 319 c HN 0.702 nan 8.230 nan 0.000 0.546 320 K N 2.139 122.675 120.400 0.228 0.000 2.443 320 K HA 0.668 4.984 4.320 -0.007 0.000 0.252 320 K C -0.844 175.802 176.600 0.075 0.000 0.933 320 K CA -0.419 55.882 56.287 0.023 0.000 0.792 320 K CB 1.098 33.511 32.500 -0.146 0.000 1.185 320 K HN 0.965 nan 8.250 nan 0.000 0.425 321 R N 2.410 122.927 120.500 0.027 0.000 2.698 321 R HA 0.545 4.881 4.340 -0.007 0.000 0.275 321 R C -3.016 173.268 176.300 -0.028 0.000 1.001 321 R CA -2.206 53.872 56.100 -0.037 0.000 0.896 321 R CB 1.427 31.629 30.300 -0.163 0.000 1.218 321 R HN 0.289 nan 8.270 nan 0.000 0.462 322 P HA -0.061 nan 4.420 nan 0.000 0.269 322 P C -1.342 176.018 177.300 0.100 0.000 1.209 322 P CA -0.155 62.954 63.100 0.015 0.000 0.776 322 P CB 0.207 31.910 31.700 0.005 0.000 0.876 323 Y N 3.351 123.667 120.300 0.026 0.000 2.465 323 Y HA 0.260 4.806 4.550 -0.007 0.000 0.331 323 Y C 0.086 176.029 175.900 0.071 0.000 1.102 323 Y CA -0.179 57.997 58.100 0.125 0.000 1.358 323 Y CB 0.323 38.844 38.460 0.102 0.000 1.213 323 Y HN 0.111 nan 8.280 nan 0.000 0.525 324 V N 7.007 126.690 119.914 -0.386 0.000 2.288 324 V HA 0.464 4.580 4.120 -0.007 0.000 0.266 324 V C -2.179 173.687 176.094 -0.379 0.000 1.048 324 V CA -1.794 60.344 62.300 -0.269 0.000 0.842 324 V CB -0.416 31.285 31.823 -0.202 0.000 1.064 324 V HN 0.704 nan 8.190 nan 0.000 0.472 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 63.145 63.100 0.075 0.000 0.800 325 P CB 0.000 31.826 31.700 0.210 0.000 0.726