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 3p5e_1_D DATA FIRST_RESID 197 DATA SEQUENCE QGWKYFKGNF YYFSLIPKTW YSAEQFcVSR NSHLTSVTSE SEQEFLYKTA DATA SEQUENCE GGLIYWIGLT KAGMEGDWSW VDDTPFNKVQ SARFWIPGEP NNAGNNEHcG DATA SEQUENCE NIKAPSLQAW NDAPcDKTFL FIcKRPYV 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 0.000 176.176 176.000 0.294 0.000 1.003 197 Q CA 0.000 55.996 55.803 0.322 0.000 1.022 197 Q CB 0.000 28.844 28.738 0.177 0.000 1.108 198 G N -0.414 108.517 108.800 0.219 0.000 2.144 198 G HA2 -0.200 3.757 3.960 -0.006 0.000 0.218 198 G HA3 -0.200 3.757 3.960 -0.006 0.000 0.218 198 G C -0.911 174.032 174.900 0.073 0.000 0.988 198 G CA -0.162 44.985 45.100 0.079 0.000 0.659 198 G HN 0.300 nan 8.290 nan 0.000 0.522 199 W N 1.354 122.778 121.300 0.205 0.000 2.272 199 W HA 0.636 5.292 4.660 -0.006 0.000 0.318 199 W C 0.773 177.536 176.519 0.407 0.000 1.255 199 W CA -0.314 57.209 57.345 0.296 0.000 1.200 199 W CB 0.734 30.236 29.460 0.071 0.000 1.170 199 W HN 0.009 nan 8.180 nan 0.000 0.549 200 K N 3.049 123.912 120.400 0.772 0.000 2.182 200 K HA 0.299 4.615 4.320 -0.006 0.000 0.262 200 K C -1.255 175.872 176.600 0.878 0.000 0.957 200 K CA -1.167 55.554 56.287 0.723 0.000 0.842 200 K CB 1.743 34.589 32.500 0.577 0.000 1.099 200 K HN 0.383 nan 8.250 nan 0.000 0.438 201 Y N 2.811 123.434 120.300 0.538 0.000 2.308 201 Y HA 0.421 4.968 4.550 -0.005 0.000 0.329 201 Y C -1.217 174.750 175.900 0.112 0.000 1.111 201 Y CA -0.652 57.585 58.100 0.229 0.000 1.179 201 Y CB 0.622 39.102 38.460 0.034 0.000 1.201 201 Y HN 0.565 nan 8.280 nan 0.000 0.483 202 F N 6.231 125.697 119.950 -0.807 0.000 2.722 202 F HA 0.309 4.833 4.527 -0.005 0.000 0.336 202 F C -0.706 174.623 175.800 -0.786 0.000 1.216 202 F CA -1.347 56.139 58.000 -0.857 0.000 1.065 202 F CB 0.990 39.132 39.000 -1.430 0.000 1.325 202 F HN 0.629 nan 8.300 nan 0.000 0.524 203 K N 4.893 124.531 120.400 -1.269 0.000 3.490 203 K HA -0.194 4.123 4.320 -0.006 0.000 0.273 203 K C 0.858 177.103 176.600 -0.592 0.000 0.916 203 K CA 1.043 56.801 56.287 -0.881 0.000 0.718 203 K CB -1.616 30.307 32.500 -0.962 0.000 1.477 203 K HN 1.522 nan 8.250 nan 0.000 0.452 204 G N -0.434 107.947 108.800 -0.698 0.000 2.159 204 G HA2 -0.282 3.674 3.960 -0.006 0.000 0.256 204 G HA3 -0.282 3.674 3.960 -0.006 0.000 0.256 204 G C -0.199 174.529 174.900 -0.286 0.000 0.977 204 G CA 0.274 45.180 45.100 -0.323 0.000 0.652 204 G HN 0.489 nan 8.290 nan 0.000 0.531 205 N N -0.855 117.558 118.700 -0.479 0.000 2.262 205 N HA 0.695 5.432 4.740 -0.006 0.000 0.295 205 N C -1.290 174.003 175.510 -0.361 0.000 1.161 205 N CA -0.457 52.387 53.050 -0.343 0.000 0.767 205 N CB 1.403 39.676 38.487 -0.357 0.000 1.499 205 N HN -0.036 nan 8.380 nan 0.000 0.476 206 F N 1.094 121.017 119.950 -0.046 0.000 2.422 206 F HA 0.467 4.990 4.527 -0.006 0.000 0.333 206 F C -0.319 175.649 175.800 0.281 0.000 1.095 206 F CA -0.310 57.845 58.000 0.259 0.000 1.038 206 F CB 0.846 39.982 39.000 0.226 0.000 1.156 206 F HN 0.300 nan 8.300 nan 0.000 0.483 207 Y N 1.659 122.515 120.300 0.927 0.000 2.425 207 Y HA 0.377 4.924 4.550 -0.005 0.000 0.344 207 Y C -1.203 174.972 175.900 0.459 0.000 0.969 207 Y CA -1.156 57.346 58.100 0.671 0.000 1.052 207 Y CB 1.723 40.553 38.460 0.617 0.000 1.215 207 Y HN 0.484 nan 8.280 nan 0.000 0.451 208 Y N 3.816 124.084 120.300 -0.053 0.000 2.328 208 Y HA 0.531 5.078 4.550 -0.006 0.000 0.333 208 Y C -1.631 174.110 175.900 -0.265 0.000 0.958 208 Y CA -1.475 56.330 58.100 -0.492 0.000 1.167 208 Y CB 0.496 38.199 38.460 -1.262 0.000 1.151 208 Y HN 0.538 nan 8.280 nan 0.000 0.470 209 F N 5.152 124.773 119.950 -0.548 0.000 2.371 209 F HA 0.272 4.795 4.527 -0.007 0.000 0.363 209 F C 0.746 176.185 175.800 -0.602 0.000 1.122 209 F CA -0.721 57.004 58.000 -0.458 0.000 1.129 209 F CB 0.964 39.700 39.000 -0.441 0.000 1.173 209 F HN 0.535 nan 8.300 nan 0.000 0.489 210 S N 3.893 119.318 115.700 -0.458 0.000 2.584 210 S HA 0.266 4.733 4.470 -0.006 0.000 0.270 210 S C 0.619 175.021 174.600 -0.331 0.000 1.346 210 S CA -0.605 57.215 58.200 -0.632 0.000 1.018 210 S CB 0.942 63.294 63.200 -1.413 0.000 0.899 210 S HN 0.728 nan 8.310 nan 0.000 0.542 211 L N 1.009 122.065 121.223 -0.278 0.000 2.590 211 L HA 0.388 4.725 4.340 -0.006 0.000 0.227 211 L C 0.316 177.103 176.870 -0.138 0.000 1.099 211 L CA -0.021 54.721 54.840 -0.163 0.000 0.872 211 L CB -0.229 41.762 42.059 -0.113 0.000 1.088 211 L HN 0.713 nan 8.230 nan 0.000 0.479 212 I N -2.638 117.836 120.570 -0.161 0.000 2.493 212 I HA 0.555 4.722 4.170 -0.006 0.000 0.298 212 I C -2.745 173.365 176.117 -0.010 0.000 0.998 212 I CA -2.509 58.749 61.300 -0.070 0.000 1.137 212 I CB 1.640 39.623 38.000 -0.028 0.000 1.310 212 I HN -0.258 nan 8.210 nan 0.000 0.445 213 P HA 0.507 nan 4.420 nan 0.000 0.286 213 P C -1.365 176.058 177.300 0.205 0.000 1.261 213 P CA -0.556 62.619 63.100 0.126 0.000 0.821 213 P CB 1.263 32.975 31.700 0.020 0.000 1.013 214 K N -0.215 120.386 120.400 0.334 0.000 2.495 214 K HA 0.482 4.798 4.320 -0.006 0.000 0.268 214 K C -0.072 176.741 176.600 0.355 0.000 1.008 214 K CA -0.771 55.659 56.287 0.239 0.000 0.882 214 K CB 1.538 34.088 32.500 0.083 0.000 1.443 214 K HN 0.447 nan 8.250 nan 0.000 0.447 215 T N -2.395 112.304 114.554 0.242 0.000 2.748 215 T HA -0.020 4.327 4.350 -0.006 0.000 0.304 215 T C 0.965 175.720 174.700 0.092 0.000 1.041 215 T CA -0.278 62.003 62.100 0.301 0.000 1.033 215 T CB 0.449 69.432 68.868 0.192 0.000 0.995 215 T HN 0.784 nan 8.240 nan 0.000 0.536 216 W N 0.418 121.449 121.300 -0.448 0.000 2.335 216 W HA -0.196 4.461 4.660 -0.004 0.000 0.311 216 W C 2.158 178.467 176.519 -0.350 0.000 1.213 216 W CA 1.330 58.126 57.345 -0.915 0.000 1.274 216 W CB -0.521 28.211 29.460 -1.214 0.000 1.148 216 W HN 0.832 nan 8.180 nan 0.000 0.498 217 Y N 0.436 120.758 120.300 0.037 0.000 2.314 217 Y HA -0.119 4.427 4.550 -0.007 0.000 0.293 217 Y C 2.623 178.422 175.900 -0.169 0.000 1.129 217 Y CA 2.139 60.220 58.100 -0.033 0.000 1.201 217 Y CB -0.705 37.842 38.460 0.145 0.000 0.999 217 Y HN -0.180 nan 8.280 nan 0.000 0.541 218 S N -0.138 115.490 115.700 -0.120 0.000 2.402 218 S HA -0.146 4.321 4.470 -0.006 0.000 0.229 218 S C 2.232 176.609 174.600 -0.372 0.000 1.021 218 S CA 0.829 58.919 58.200 -0.183 0.000 0.974 218 S CB -0.560 62.618 63.200 -0.037 0.000 0.800 218 S HN 0.599 nan 8.310 nan 0.000 0.484 219 A N 1.563 124.059 122.820 -0.540 0.000 1.877 219 A HA -0.136 4.181 4.320 -0.006 0.000 0.216 219 A C 2.015 179.120 177.584 -0.799 0.000 1.186 219 A CA 1.909 53.330 52.037 -1.026 0.000 0.620 219 A CB -0.708 17.711 19.000 -0.969 0.000 0.822 219 A HN 0.460 nan 8.150 nan 0.000 0.443 220 E N -0.114 119.612 120.200 -0.791 0.000 2.085 220 E HA -0.221 4.125 4.350 -0.006 0.000 0.194 220 E C 2.119 178.415 176.600 -0.506 0.000 0.994 220 E CA 1.795 57.788 56.400 -0.678 0.000 0.801 220 E CB -0.296 28.875 29.700 -0.881 0.000 0.743 220 E HN 0.535 nan 8.360 nan 0.000 0.453 221 Q N -0.674 118.775 119.800 -0.584 0.000 2.124 221 Q HA -0.147 4.189 4.340 -0.006 0.000 0.202 221 Q C 2.177 178.039 176.000 -0.230 0.000 0.977 221 Q CA 1.366 56.930 55.803 -0.399 0.000 0.850 221 Q CB -0.518 28.002 28.738 -0.362 0.000 0.901 221 Q HN 0.433 nan 8.270 nan 0.000 0.429 222 F N 0.558 120.299 119.950 -0.349 0.000 2.102 222 F HA -0.258 4.266 4.527 -0.005 0.000 0.298 222 F C 2.342 178.032 175.800 -0.183 0.000 1.105 222 F CA 1.329 59.189 58.000 -0.233 0.000 1.239 222 F CB -0.268 38.593 39.000 -0.233 0.000 0.991 222 F HN 0.051 nan 8.300 nan 0.000 0.474 223 c N -0.389 118.198 118.600 -0.021 0.000 2.413 223 c HA -0.160 4.407 4.570 -0.006 0.000 0.276 223 c C 2.818 176.800 174.090 -0.181 0.000 1.248 223 c CA 1.037 57.350 56.329 -0.026 0.000 1.742 223 c CB -1.271 41.247 42.510 0.013 0.000 2.017 223 c HN 0.423 nan 8.230 nan 0.000 0.481 224 V N 2.078 121.848 119.914 -0.241 0.000 2.392 224 V HA -0.211 3.906 4.120 -0.006 0.000 0.249 224 V C 2.656 178.607 176.094 -0.238 0.000 1.059 224 V CA 2.522 64.663 62.300 -0.265 0.000 1.051 224 V CB -0.935 30.754 31.823 -0.222 0.000 0.658 224 V HN 0.789 nan 8.190 nan 0.000 0.455 225 S N 0.358 115.898 115.700 -0.265 0.000 2.419 225 S HA -0.142 4.324 4.470 -0.006 0.000 0.233 225 S C 1.597 176.027 174.600 -0.282 0.000 1.016 225 S CA 0.784 58.822 58.200 -0.270 0.000 0.974 225 S CB -0.252 62.758 63.200 -0.316 0.000 0.786 225 S HN 0.520 nan 8.310 nan 0.000 0.492 226 R N 1.571 121.889 120.500 -0.303 0.000 2.586 226 R HA 0.305 4.641 4.340 -0.006 0.000 0.306 226 R C 0.103 176.304 176.300 -0.166 0.000 1.079 226 R CA 0.119 56.097 56.100 -0.204 0.000 1.083 226 R CB -1.488 28.748 30.300 -0.106 0.000 1.306 226 R HN 0.515 nan 8.270 nan 0.000 0.567 227 N N 0.890 119.472 118.700 -0.197 0.000 2.740 227 N HA -0.197 4.540 4.740 -0.006 0.000 0.248 227 N C -1.058 174.324 175.510 -0.213 0.000 1.062 227 N CA 0.940 53.866 53.050 -0.207 0.000 0.704 227 N CB -0.794 37.570 38.487 -0.204 0.000 0.968 227 N HN 0.517 nan 8.380 nan 0.000 0.547 228 S N -1.878 113.692 115.700 -0.217 0.000 2.776 228 S HA 0.706 5.173 4.470 -0.006 0.000 0.292 228 S C -1.014 173.396 174.600 -0.318 0.000 1.187 228 S CA -0.954 57.158 58.200 -0.147 0.000 0.834 228 S CB 2.390 65.671 63.200 0.135 0.000 1.199 228 S HN 0.212 nan 8.310 nan 0.000 0.514 229 H N -0.501 118.596 119.070 0.045 0.000 2.928 229 H HA 0.483 5.036 4.556 -0.005 0.000 0.371 229 H C -0.659 174.693 175.328 0.040 0.000 1.186 229 H CA -0.715 55.340 56.048 0.012 0.000 1.134 229 H CB 1.383 31.162 29.762 0.028 0.000 1.824 229 H HN 0.560 nan 8.280 nan 0.000 0.554 230 L N 1.359 122.653 121.223 0.119 0.000 2.559 230 L HA -0.062 4.274 4.340 -0.006 0.000 0.282 230 L C 1.235 178.210 176.870 0.175 0.000 1.232 230 L CA 0.648 55.549 54.840 0.102 0.000 0.885 230 L CB 0.178 42.196 42.059 -0.069 0.000 1.131 230 L HN 0.513 nan 8.230 nan 0.000 0.498 231 T N 2.459 117.114 114.554 0.168 0.000 2.916 231 T HA 0.150 4.497 4.350 -0.006 0.000 0.303 231 T C 0.436 175.139 174.700 0.004 0.000 1.025 231 T CA -0.648 61.524 62.100 0.120 0.000 1.142 231 T CB 0.352 69.335 68.868 0.191 0.000 0.947 231 T HN 0.751 nan 8.240 nan 0.000 0.544 232 S N 3.195 118.759 115.700 -0.227 0.000 2.645 232 S HA 0.672 5.138 4.470 -0.006 0.000 0.266 232 S C -0.556 173.616 174.600 -0.714 0.000 1.258 232 S CA -0.845 56.779 58.200 -0.961 0.000 0.990 232 S CB 1.286 63.873 63.200 -1.023 0.000 0.967 232 S HN 0.576 nan 8.310 nan 0.000 0.556 233 V N 1.335 120.656 119.914 -0.987 0.000 2.532 233 V HA 0.502 4.618 4.120 -0.006 0.000 0.294 233 V C 0.288 176.381 176.094 -0.002 0.000 1.036 233 V CA -0.209 61.968 62.300 -0.204 0.000 0.876 233 V CB 1.312 33.247 31.823 0.186 0.000 1.012 233 V HN 1.194 nan 8.190 nan 0.000 0.432 234 T N -1.084 113.491 114.554 0.034 0.000 3.275 234 T HA 0.393 4.740 4.350 -0.006 0.000 0.298 234 T C 0.189 175.005 174.700 0.193 0.000 0.988 234 T CA 0.294 62.480 62.100 0.143 0.000 0.936 234 T CB 0.256 69.149 68.868 0.041 0.000 1.159 234 T HN 0.899 nan 8.240 nan 0.000 0.519 235 S N -0.533 115.284 115.700 0.195 0.000 2.565 235 S HA 0.461 4.927 4.470 -0.006 0.000 0.269 235 S C 0.538 175.268 174.600 0.216 0.000 1.153 235 S CA -0.525 57.808 58.200 0.222 0.000 0.835 235 S CB 1.969 65.259 63.200 0.150 0.000 1.122 235 S HN 0.143 nan 8.310 nan 0.000 0.462 236 E N 1.352 121.731 120.200 0.298 0.000 2.085 236 E HA -0.179 4.168 4.350 -0.006 0.000 0.194 236 E C 1.819 178.484 176.600 0.107 0.000 0.994 236 E CA 2.030 58.580 56.400 0.250 0.000 0.801 236 E CB -0.304 29.543 29.700 0.246 0.000 0.743 236 E HN 0.776 nan 8.360 nan 0.000 0.453 237 S N 0.130 115.911 115.700 0.136 0.000 2.382 237 S HA -0.222 4.244 4.470 -0.006 0.000 0.228 237 S C 2.038 176.703 174.600 0.108 0.000 1.027 237 S CA 1.335 59.633 58.200 0.164 0.000 0.991 237 S CB -0.265 63.092 63.200 0.261 0.000 0.823 237 S HN 0.410 nan 8.310 nan 0.000 0.469 238 E N 1.031 121.312 120.200 0.134 0.000 2.072 238 E HA -0.229 4.117 4.350 -0.006 0.000 0.191 238 E C 2.297 178.822 176.600 -0.126 0.000 0.985 238 E CA 1.152 57.567 56.400 0.026 0.000 0.801 238 E CB -0.240 29.545 29.700 0.142 0.000 0.750 238 E HN 0.615 nan 8.360 nan 0.000 0.452 239 Q N 1.184 120.882 119.800 -0.169 0.000 2.096 239 Q HA -0.241 4.096 4.340 -0.006 0.000 0.204 239 Q C 1.906 177.831 176.000 -0.125 0.000 0.982 239 Q CA 2.211 57.875 55.803 -0.232 0.000 0.850 239 Q CB -0.154 28.200 28.738 -0.641 0.000 0.901 239 Q HN 0.371 nan 8.270 nan 0.000 0.422 240 E N -1.132 118.976 120.200 -0.152 0.000 2.072 240 E HA -0.196 4.151 4.350 -0.006 0.000 0.191 240 E C 1.738 177.991 176.600 -0.578 0.000 0.985 240 E CA 1.059 57.237 56.400 -0.369 0.000 0.801 240 E CB -0.336 29.255 29.700 -0.182 0.000 0.750 240 E HN 0.493 nan 8.360 nan 0.000 0.452 241 F N 1.437 121.000 119.950 -0.645 0.000 2.126 241 F HA -0.204 4.319 4.527 -0.006 0.000 0.299 241 F C 1.831 177.280 175.800 -0.585 0.000 1.096 241 F CA 1.481 58.999 58.000 -0.803 0.000 1.255 241 F CB -0.230 37.846 39.000 -1.540 0.000 0.997 241 F HN 0.007 nan 8.300 nan 0.000 0.479 242 L N -0.657 120.235 121.223 -0.551 0.000 2.044 242 L HA -0.208 4.129 4.340 -0.006 0.000 0.205 242 L C 2.630 179.338 176.870 -0.270 0.000 1.075 242 L CA 1.631 56.228 54.840 -0.405 0.000 0.747 242 L CB -1.275 40.687 42.059 -0.161 0.000 0.903 242 L HN 0.409 nan 8.230 nan 0.000 0.435 243 Y N 0.385 120.562 120.300 -0.206 0.000 2.242 243 Y HA -0.118 4.432 4.550 0.001 0.000 0.291 243 Y C 2.262 178.055 175.900 -0.178 0.000 1.137 243 Y CA 0.765 58.784 58.100 -0.135 0.000 1.181 243 Y CB -0.754 37.654 38.460 -0.086 0.000 0.989 243 Y HN -0.055 nan 8.280 nan 0.000 0.527 244 K N 0.099 120.060 120.400 -0.731 0.000 2.057 244 K HA -0.091 4.226 4.320 -0.006 0.000 0.206 244 K C 1.993 178.336 176.600 -0.429 0.000 1.050 244 K CA 1.900 57.867 56.287 -0.532 0.000 0.935 244 K CB -0.360 31.771 32.500 -0.614 0.000 0.715 244 K HN 0.365 nan 8.250 nan 0.000 0.439 245 T N 1.151 115.320 114.554 -0.641 0.000 2.821 245 T HA -0.093 4.254 4.350 -0.006 0.000 0.267 245 T C 1.989 176.319 174.700 -0.616 0.000 1.046 245 T CA 1.194 62.813 62.100 -0.802 0.000 1.139 245 T CB -0.186 67.829 68.868 -1.421 0.000 0.871 245 T HN 0.296 nan 8.240 nan 0.000 0.454 246 A N 0.911 123.526 122.820 -0.341 0.000 2.019 246 A HA 0.304 4.620 4.320 -0.006 0.000 0.219 246 A C 2.095 179.721 177.584 0.072 0.000 1.164 246 A CA 1.343 53.338 52.037 -0.070 0.000 0.644 246 A CB -1.267 17.785 19.000 0.086 0.000 0.805 246 A HN 0.851 nan 8.150 nan 0.000 0.449 247 G N -2.163 106.623 108.800 -0.023 0.000 2.305 247 G HA2 0.132 4.089 3.960 -0.006 0.000 0.287 247 G HA3 0.132 4.089 3.960 -0.006 0.000 0.287 247 G C 1.480 176.407 174.900 0.046 0.000 1.036 247 G CA 0.976 46.072 45.100 -0.006 0.000 0.887 247 G HN 2.126 nan 8.290 nan 0.000 0.505 248 G N -2.163 106.686 108.800 0.082 0.000 2.179 248 G HA2 -0.219 3.738 3.960 -0.006 0.000 0.260 248 G HA3 -0.219 3.738 3.960 -0.006 0.000 0.260 248 G C 0.468 175.400 174.900 0.053 0.000 0.977 248 G CA 0.627 45.763 45.100 0.059 0.000 0.641 248 G HN 1.331 nan 8.290 nan 0.000 0.533 249 L N 0.528 121.808 121.223 0.096 0.000 2.399 249 L HA 0.623 4.959 4.340 -0.006 0.000 0.265 249 L C 0.972 177.848 176.870 0.010 0.000 1.089 249 L CA -1.136 53.713 54.840 0.015 0.000 0.802 249 L CB 1.189 43.212 42.059 -0.060 0.000 1.180 249 L HN -0.007 nan 8.230 nan 0.000 0.454 250 I N 1.278 121.752 120.570 -0.160 0.000 2.342 250 I HA 0.236 4.403 4.170 -0.006 0.000 0.291 250 I C -1.042 174.863 176.117 -0.353 0.000 1.010 250 I CA -0.184 60.981 61.300 -0.224 0.000 1.308 250 I CB 0.482 38.265 38.000 -0.362 0.000 1.400 250 I HN 0.372 nan 8.210 nan 0.000 0.488 251 Y N 3.896 124.098 120.300 -0.164 0.000 2.391 251 Y HA 0.291 4.837 4.550 -0.007 0.000 0.341 251 Y C -0.373 175.523 175.900 -0.007 0.000 0.965 251 Y CA -0.737 57.328 58.100 -0.058 0.000 1.067 251 Y CB 1.412 39.867 38.460 -0.009 0.000 1.199 251 Y HN 0.498 nan 8.280 nan 0.000 0.450 252 W N 5.655 127.121 121.300 0.277 0.000 2.193 252 W HA 0.356 5.012 4.660 -0.007 0.000 0.338 252 W C 0.258 176.922 176.519 0.241 0.000 1.310 252 W CA -0.230 57.288 57.345 0.289 0.000 1.243 252 W CB 0.412 30.086 29.460 0.358 0.000 1.165 252 W HN 0.375 nan 8.180 nan 0.000 0.566 253 I N -0.497 120.404 120.570 0.552 0.000 3.436 253 I HA 0.739 4.906 4.170 -0.006 0.000 0.300 253 I C 1.106 177.531 176.117 0.513 0.000 1.131 253 I CA -1.262 60.261 61.300 0.372 0.000 1.001 253 I CB 1.199 39.318 38.000 0.198 0.000 1.305 253 I HN 0.481 nan 8.210 nan 0.000 0.494 254 G N 1.640 110.740 108.800 0.500 0.000 3.155 254 G HA2 0.204 4.160 3.960 -0.006 0.000 0.213 254 G HA3 0.204 4.160 3.960 -0.006 0.000 0.213 254 G C 0.305 175.664 174.900 0.765 0.000 1.196 254 G CA -0.135 45.346 45.100 0.634 0.000 0.846 254 G HN 0.396 nan 8.290 nan 0.000 0.516 255 L N 1.127 122.653 121.223 0.504 0.000 2.313 255 L HA 0.499 4.836 4.340 -0.006 0.000 0.282 255 L C 0.103 177.050 176.870 0.129 0.000 1.092 255 L CA 0.021 54.863 54.840 0.003 0.000 0.831 255 L CB 1.560 43.392 42.059 -0.378 0.000 1.159 255 L HN 0.062 nan 8.230 nan 0.000 0.442 256 T N 3.519 118.092 114.554 0.032 0.000 2.885 256 T HA 0.301 4.648 4.350 -0.006 0.000 0.322 256 T C -0.929 173.523 174.700 -0.413 0.000 1.387 256 T CA -0.806 61.128 62.100 -0.277 0.000 1.041 256 T CB 1.345 69.754 68.868 -0.764 0.000 1.287 256 T HN 0.456 nan 8.240 nan 0.000 0.491 257 K N 1.881 121.833 120.400 -0.746 0.000 2.270 257 K HA 0.563 4.880 4.320 -0.006 0.000 0.276 257 K C 0.284 176.597 176.600 -0.478 0.000 1.023 257 K CA -0.359 55.446 56.287 -0.804 0.000 0.955 257 K CB 0.844 32.789 32.500 -0.925 0.000 0.975 257 K HN 0.605 nan 8.250 nan 0.000 0.471 258 A N 2.900 125.495 122.820 -0.374 0.000 3.052 258 A HA 0.389 4.705 4.320 -0.006 0.000 0.266 258 A C 0.555 177.981 177.584 -0.263 0.000 1.855 258 A CA 0.551 52.441 52.037 -0.246 0.000 1.473 258 A CB -1.324 17.577 19.000 -0.166 0.000 1.038 258 A HN 0.858 nan 8.150 nan 0.000 0.619 259 G N 0.639 109.254 108.800 -0.309 0.000 2.650 259 G HA2 -0.027 3.930 3.960 -0.006 0.000 0.686 259 G HA3 -0.027 3.930 3.960 -0.006 0.000 0.686 259 G C -0.251 174.378 174.900 -0.452 0.000 1.205 259 G CA -0.617 44.294 45.100 -0.315 0.000 0.781 259 G HN 0.704 nan 8.290 nan 0.000 0.648 260 M N 1.327 120.623 119.600 -0.508 0.000 2.243 260 M HA 0.069 4.546 4.480 -0.006 0.000 0.365 260 M C 1.109 177.080 176.300 -0.549 0.000 1.327 260 M CA 0.775 55.610 55.300 -0.776 0.000 0.918 260 M CB 0.067 32.346 32.600 -0.535 0.000 1.894 260 M HN 0.700 nan 8.290 nan 0.000 0.473 261 E N 1.809 121.668 120.200 -0.569 0.000 2.038 261 E HA -0.196 4.151 4.350 -0.006 0.000 0.181 261 E C 0.251 176.666 176.600 -0.310 0.000 1.383 261 E CA 0.921 57.123 56.400 -0.331 0.000 0.677 261 E CB -0.958 28.643 29.700 -0.165 0.000 1.051 261 E HN 0.959 nan 8.360 nan 0.000 0.317 262 G N 0.220 108.782 108.800 -0.397 0.000 2.695 262 G HA2 0.290 4.247 3.960 -0.006 0.000 0.213 262 G HA3 0.290 4.247 3.960 -0.006 0.000 0.213 262 G C -0.174 174.520 174.900 -0.343 0.000 1.406 262 G CA -0.486 44.428 45.100 -0.311 0.000 1.049 262 G HN 0.101 nan 8.290 nan 0.000 0.573 263 D N -0.439 119.800 120.400 -0.268 0.000 2.264 263 D HA 0.255 4.892 4.640 -0.006 0.000 0.249 263 D C -0.405 175.667 176.300 -0.380 0.000 1.070 263 D CA -0.136 53.736 54.000 -0.212 0.000 0.912 263 D CB 1.042 41.810 40.800 -0.054 0.000 1.193 263 D HN 0.229 nan 8.370 nan 0.000 0.427 264 W N 1.283 122.363 121.300 -0.366 0.000 2.170 264 W HA 0.210 4.867 4.660 -0.005 0.000 0.342 264 W C 1.038 177.034 176.519 -0.872 0.000 1.294 264 W CA 0.059 56.970 57.345 -0.723 0.000 1.246 264 W CB 0.443 29.278 29.460 -1.042 0.000 1.156 264 W HN 0.226 nan 8.180 nan 0.000 0.572 265 S N 0.963 116.360 115.700 -0.505 0.000 2.638 265 S HA 0.631 5.097 4.470 -0.006 0.000 0.274 265 S C -1.682 172.749 174.600 -0.280 0.000 1.157 265 S CA -1.333 56.697 58.200 -0.284 0.000 0.826 265 S CB 1.072 64.216 63.200 -0.094 0.000 1.139 265 S HN 0.454 nan 8.310 nan 0.000 0.474 266 W N 0.646 122.066 121.300 0.199 0.000 2.478 266 W HA 0.584 5.241 4.660 -0.005 0.000 0.318 266 W C 1.280 177.882 176.519 0.137 0.000 1.062 266 W CA -0.878 56.583 57.345 0.193 0.000 1.210 266 W CB 1.821 31.403 29.460 0.205 0.000 1.325 266 W HN 0.602 nan 8.180 nan 0.000 0.496 267 V N 2.963 123.145 119.914 0.447 0.000 2.759 267 V HA -0.249 3.868 4.120 -0.006 0.000 0.256 267 V C 1.611 177.684 176.094 -0.036 0.000 1.080 267 V CA 2.524 64.987 62.300 0.271 0.000 1.101 267 V CB -0.388 31.670 31.823 0.393 0.000 0.698 267 V HN 0.712 nan 8.190 nan 0.000 0.477 268 D N -1.815 118.552 120.400 -0.056 0.000 2.336 268 D HA -0.035 4.602 4.640 -0.006 0.000 0.229 268 D C 0.728 176.977 176.300 -0.084 0.000 1.061 268 D CA 0.707 54.513 54.000 -0.323 0.000 0.875 268 D CB -0.230 40.488 40.800 -0.137 0.000 0.904 268 D HN 0.506 nan 8.370 nan 0.000 0.525 269 D N -1.174 119.267 120.400 0.069 0.000 3.006 269 D HA -0.145 4.492 4.640 -0.006 0.000 0.205 269 D C -0.569 175.837 176.300 0.176 0.000 1.075 269 D CA 1.024 55.097 54.000 0.122 0.000 1.000 269 D CB -2.189 38.647 40.800 0.061 0.000 1.097 269 D HN 0.280 nan 8.370 nan 0.000 0.426 270 T N 2.353 117.034 114.554 0.211 0.000 2.871 270 T HA 0.227 4.574 4.350 -0.006 0.000 0.296 270 T C -2.209 172.741 174.700 0.416 0.000 0.998 270 T CA -0.413 61.827 62.100 0.233 0.000 1.162 270 T CB 0.911 69.832 68.868 0.088 0.000 0.947 270 T HN -0.045 nan 8.240 nan 0.000 0.536 271 P HA 0.099 nan 4.420 nan 0.000 0.264 271 P C -0.564 177.021 177.300 0.475 0.000 1.193 271 P CA -0.308 62.987 63.100 0.326 0.000 0.763 271 P CB 0.209 32.035 31.700 0.211 0.000 0.810 272 F N 3.849 123.978 119.950 0.299 0.000 2.445 272 F HA 0.251 4.772 4.527 -0.011 0.000 0.359 272 F C 0.607 176.564 175.800 0.262 0.000 1.101 272 F CA -0.402 57.765 58.000 0.279 0.000 1.177 272 F CB 0.301 39.321 39.000 0.033 0.000 1.110 272 F HN 0.168 nan 8.300 nan 0.000 0.522 273 N N 6.427 124.965 118.700 -0.270 0.000 2.558 273 N HA 0.063 4.799 4.740 -0.006 0.000 0.233 273 N C 0.798 176.096 175.510 -0.354 0.000 1.038 273 N CA -0.022 52.928 53.050 -0.165 0.000 0.934 273 N CB 0.913 39.379 38.487 -0.035 0.000 1.175 273 N HN 0.873 nan 8.380 nan 0.000 0.512 274 K N 2.533 122.882 120.400 -0.084 0.000 2.097 274 K HA -0.043 4.274 4.320 -0.006 0.000 0.205 274 K C 1.220 177.861 176.600 0.068 0.000 1.050 274 K CA 0.994 57.352 56.287 0.118 0.000 0.938 274 K CB 0.259 32.957 32.500 0.329 0.000 0.718 274 K HN 0.280 nan 8.250 nan 0.000 0.442 275 V N 1.438 121.368 119.914 0.026 0.000 2.261 275 V HA -0.229 3.887 4.120 -0.006 0.000 0.246 275 V C 2.323 178.382 176.094 -0.059 0.000 1.047 275 V CA 1.660 63.962 62.300 0.004 0.000 1.015 275 V CB -0.370 31.455 31.823 0.004 0.000 0.642 275 V HN 0.422 nan 8.190 nan 0.000 0.446 276 Q N -0.550 119.195 119.800 -0.092 0.000 2.369 276 Q HA -0.011 4.325 4.340 -0.006 0.000 0.206 276 Q C 2.293 178.095 176.000 -0.330 0.000 0.963 276 Q CA 1.009 56.711 55.803 -0.169 0.000 0.894 276 Q CB -0.094 28.592 28.738 -0.087 0.000 0.965 276 Q HN 0.578 nan 8.270 nan 0.000 0.475 277 S N 0.487 116.061 115.700 -0.210 0.000 2.528 277 S HA 0.120 4.587 4.470 -0.006 0.000 0.219 277 S C 1.853 176.344 174.600 -0.182 0.000 0.985 277 S CA 0.439 58.529 58.200 -0.182 0.000 0.914 277 S CB 0.197 63.441 63.200 0.074 0.000 0.776 277 S HN 0.428 nan 8.310 nan 0.000 0.526 278 A N 3.024 125.811 122.820 -0.055 0.000 1.948 278 A HA -0.218 4.099 4.320 -0.006 0.000 0.220 278 A C 2.065 179.617 177.584 -0.053 0.000 1.177 278 A CA 1.694 53.784 52.037 0.087 0.000 0.636 278 A CB -0.583 18.435 19.000 0.030 0.000 0.815 278 A HN 0.671 nan 8.150 nan 0.000 0.449 279 R N -2.150 118.151 120.500 -0.332 0.000 2.285 279 R HA 0.009 4.346 4.340 -0.006 0.000 0.213 279 R C 0.774 176.874 176.300 -0.333 0.000 1.068 279 R CA 1.270 57.159 56.100 -0.352 0.000 1.004 279 R CB -0.407 29.620 30.300 -0.454 0.000 0.873 279 R HN 0.395 nan 8.270 nan 0.000 0.467 280 F N -0.569 119.094 119.950 -0.479 0.000 2.746 280 F HA 0.293 4.816 4.527 -0.007 0.000 0.297 280 F C 0.238 175.424 175.800 -1.023 0.000 1.113 280 F CA -1.496 55.912 58.000 -0.987 0.000 1.367 280 F CB -0.258 37.655 39.000 -1.812 0.000 1.111 280 F HN -0.067 nan 8.300 nan 0.000 0.590 281 W N 0.832 121.942 121.300 -0.316 0.000 2.313 281 W HA 0.448 5.108 4.660 0.000 0.000 0.328 281 W C 0.263 176.737 176.519 -0.075 0.000 1.197 281 W CA -0.753 56.538 57.345 -0.089 0.000 1.235 281 W CB 0.367 29.829 29.460 0.003 0.000 1.158 281 W HN -0.309 nan 8.180 nan 0.000 0.578 282 I N 4.880 125.598 120.570 0.247 0.000 2.683 282 I HA -0.035 4.132 4.170 -0.006 0.000 0.286 282 I C -1.696 174.495 176.117 0.123 0.000 1.175 282 I CA -1.481 59.896 61.300 0.129 0.000 1.429 282 I CB 0.043 38.111 38.000 0.114 0.000 1.371 282 I HN -0.017 nan 8.210 nan 0.000 0.569 283 P HA -0.049 nan 4.420 nan 0.000 0.260 283 P C 0.757 178.074 177.300 0.029 0.000 1.172 283 P CA 0.988 64.110 63.100 0.036 0.000 0.760 283 P CB 0.424 32.133 31.700 0.015 0.000 0.773 284 G N 1.729 110.533 108.800 0.007 0.000 2.232 284 G HA2 -0.161 3.796 3.960 -0.006 0.000 0.226 284 G HA3 -0.161 3.796 3.960 -0.006 0.000 0.226 284 G C -0.006 174.874 174.900 -0.033 0.000 0.996 284 G CA -0.371 44.724 45.100 -0.009 0.000 0.626 284 G HN 0.514 nan 8.290 nan 0.000 0.509 285 E N 1.476 121.661 120.200 -0.025 0.000 2.212 285 E HA 0.530 4.877 4.350 -0.006 0.000 0.270 285 E C -2.570 173.730 176.600 -0.501 0.000 0.956 285 E CA -1.889 54.450 56.400 -0.101 0.000 0.825 285 E CB 2.039 31.833 29.700 0.157 0.000 1.167 285 E HN 0.249 nan 8.360 nan 0.000 0.400 286 P HA 0.138 nan 4.420 nan 0.000 0.279 286 P C -0.009 177.175 177.300 -0.194 0.000 1.239 286 P CA -0.281 62.484 63.100 -0.558 0.000 0.789 286 P CB 0.634 31.878 31.700 -0.761 0.000 0.933 287 N N 1.436 120.107 118.700 -0.047 0.000 2.177 287 N HA -0.046 4.691 4.740 -0.006 0.000 0.218 287 N C 0.261 175.789 175.510 0.030 0.000 1.182 287 N CA -0.431 52.613 53.050 -0.010 0.000 0.882 287 N CB -0.961 37.525 38.487 -0.002 0.000 1.052 287 N HN 0.215 nan 8.380 nan 0.000 0.519 288 N N 0.838 119.581 118.700 0.071 0.000 2.686 288 N HA -0.221 4.515 4.740 -0.006 0.000 0.261 288 N C -0.575 174.957 175.510 0.037 0.000 1.001 288 N CA 0.731 53.824 53.050 0.072 0.000 0.764 288 N CB -1.339 37.196 38.487 0.079 0.000 0.898 288 N HN 0.609 nan 8.380 nan 0.000 0.544 289 A N 0.656 123.498 122.820 0.037 0.000 2.546 289 A HA 0.484 4.801 4.320 -0.006 0.000 0.243 289 A C 1.763 179.354 177.584 0.012 0.000 1.063 289 A CA 0.635 52.689 52.037 0.027 0.000 0.757 289 A CB -0.308 18.715 19.000 0.038 0.000 0.991 289 A HN 1.612 nan 8.150 nan 0.000 0.503 290 G N 2.238 111.046 108.800 0.013 0.000 2.212 290 G HA2 -0.337 3.620 3.960 -0.006 0.000 0.267 290 G HA3 -0.337 3.620 3.960 -0.006 0.000 0.267 290 G C 0.473 175.376 174.900 0.005 0.000 1.002 290 G CA 0.667 45.772 45.100 0.008 0.000 0.729 290 G HN 1.465 nan 8.290 nan 0.000 0.517 291 N N -0.790 117.917 118.700 0.012 0.000 2.721 291 N HA -0.200 4.537 4.740 -0.006 0.000 0.249 291 N C 0.377 175.900 175.510 0.021 0.000 1.072 291 N CA 1.400 54.473 53.050 0.037 0.000 0.710 291 N CB -0.903 37.609 38.487 0.043 0.000 0.993 291 N HN 0.876 nan 8.380 nan 0.000 0.547 292 N N 0.017 118.639 118.700 -0.130 0.000 2.390 292 N HA 0.033 4.770 4.740 -0.006 0.000 0.259 292 N C -1.237 173.913 175.510 -0.599 0.000 1.395 292 N CA -0.052 52.788 53.050 -0.350 0.000 0.852 292 N CB 0.552 38.968 38.487 -0.118 0.000 1.371 292 N HN 0.206 nan 8.380 nan 0.000 0.491 293 E N 0.894 120.761 120.200 -0.555 0.000 2.267 293 E HA 0.162 4.509 4.350 -0.006 0.000 0.241 293 E C -0.571 175.959 176.600 -0.116 0.000 0.950 293 E CA -0.453 55.820 56.400 -0.212 0.000 0.776 293 E CB 0.530 30.266 29.700 0.059 0.000 1.207 293 E HN 0.327 nan 8.360 nan 0.000 0.436 294 H N -0.166 118.915 119.070 0.019 0.000 2.672 294 H HA 0.239 4.791 4.556 -0.007 0.000 0.277 294 H C 0.034 175.209 175.328 -0.255 0.000 1.074 294 H CA -0.384 55.533 56.048 -0.218 0.000 1.173 294 H CB 0.246 29.831 29.762 -0.295 0.000 1.558 294 H HN 0.278 nan 8.280 nan 0.000 0.539 295 c N -0.002 118.658 118.600 0.099 0.000 2.971 295 c HA 0.823 5.390 4.570 -0.006 0.000 0.310 295 c C 0.953 175.330 174.090 0.478 0.000 1.285 295 c CA -0.761 55.540 56.329 -0.047 0.000 1.593 295 c CB 1.933 43.987 42.510 -0.760 0.000 2.076 295 c HN 0.584 nan 8.230 nan 0.000 0.472 296 G N 1.434 110.486 108.800 0.420 0.000 2.482 296 G HA2 0.713 4.669 3.960 -0.006 0.000 0.317 296 G HA3 0.713 4.669 3.960 -0.006 0.000 0.317 296 G C -1.354 173.806 174.900 0.434 0.000 1.241 296 G CA -0.383 44.900 45.100 0.305 0.000 0.967 296 G HN 0.911 nan 8.290 nan 0.000 0.482 297 N N -0.565 118.239 118.700 0.173 0.000 2.405 297 N HA 0.505 5.242 4.740 -0.006 0.000 0.285 297 N C -1.087 174.426 175.510 0.004 0.000 1.262 297 N CA -1.011 52.072 53.050 0.055 0.000 0.773 297 N CB 1.509 39.774 38.487 -0.370 0.000 1.490 297 N HN 0.361 nan 8.380 nan 0.000 0.486 298 I N 0.803 121.408 120.570 0.059 0.000 2.337 298 I HA 0.171 4.337 4.170 -0.006 0.000 0.291 298 I C 1.216 177.365 176.117 0.053 0.000 1.046 298 I CA -0.207 61.184 61.300 0.152 0.000 1.324 298 I CB 1.095 39.210 38.000 0.192 0.000 1.409 298 I HN 0.778 nan 8.210 nan 0.000 0.494 299 K N 5.685 126.111 120.400 0.043 0.000 2.312 299 K HA 0.338 4.655 4.320 -0.006 0.000 0.206 299 K C 0.567 177.166 176.600 -0.001 0.000 1.121 299 K CA 0.101 56.371 56.287 -0.029 0.000 0.923 299 K CB 0.510 32.985 32.500 -0.041 0.000 1.162 299 K HN 0.616 nan 8.250 nan 0.000 0.478 300 A N 2.668 125.487 122.820 -0.002 0.000 2.306 300 A HA 0.439 4.756 4.320 -0.006 0.000 0.314 300 A C -2.502 175.020 177.584 -0.104 0.000 1.164 300 A CA -1.732 50.277 52.037 -0.046 0.000 0.822 300 A CB 0.577 19.540 19.000 -0.063 0.000 1.130 300 A HN 0.226 nan 8.150 nan 0.000 0.496 301 P HA 0.186 nan 4.420 nan 0.000 0.244 301 P C -0.499 176.435 177.300 -0.610 0.000 1.769 301 P CA 0.489 63.489 63.100 -0.167 0.000 1.102 301 P CB 0.168 31.884 31.700 0.025 0.000 1.937 302 S N 1.650 116.662 115.700 -1.148 0.000 2.587 302 S HA 0.266 4.732 4.470 -0.006 0.000 0.269 302 S C 0.814 174.839 174.600 -0.958 0.000 1.154 302 S CA -0.691 56.902 58.200 -1.012 0.000 0.824 302 S CB 0.577 63.536 63.200 -0.402 0.000 1.118 302 S HN 0.099 nan 8.310 nan 0.000 0.462 303 L N 1.094 122.054 121.223 -0.439 0.000 2.127 303 L HA -0.028 4.308 4.340 -0.006 0.000 0.211 303 L C 0.548 177.355 176.870 -0.105 0.000 1.089 303 L CA 1.192 55.978 54.840 -0.089 0.000 0.757 303 L CB -0.244 41.869 42.059 0.091 0.000 0.899 303 L HN 0.638 nan 8.230 nan 0.000 0.434 304 Q N -0.477 119.237 119.800 -0.144 0.000 2.553 304 Q HA 0.240 4.576 4.340 -0.006 0.000 0.221 304 Q C 0.466 176.383 176.000 -0.139 0.000 1.219 304 Q CA 0.338 56.069 55.803 -0.118 0.000 0.955 304 Q CB 1.075 29.774 28.738 -0.065 0.000 1.399 304 Q HN 0.219 nan 8.270 nan 0.000 0.551 305 A N 1.506 124.223 122.820 -0.172 0.000 2.211 305 A HA 0.173 4.490 4.320 -0.006 0.000 0.208 305 A C -0.455 177.210 177.584 0.135 0.000 1.250 305 A CA -0.271 51.732 52.037 -0.057 0.000 0.935 305 A CB 0.458 19.436 19.000 -0.036 0.000 0.982 305 A HN 0.495 nan 8.150 nan 0.000 0.490 306 W N 0.726 121.997 121.300 -0.048 0.000 2.261 306 W HA 0.605 5.263 4.660 -0.004 0.000 0.323 306 W C 0.006 176.593 176.519 0.113 0.000 1.243 306 W CA -1.123 56.158 57.345 -0.106 0.000 1.210 306 W CB -0.005 29.125 29.460 -0.550 0.000 1.149 306 W HN 0.281 nan 8.180 nan 0.000 0.562 307 N N 1.854 120.749 118.700 0.326 0.000 2.238 307 N HA 0.186 4.922 4.740 -0.006 0.000 0.302 307 N C -1.401 174.313 175.510 0.340 0.000 1.072 307 N CA -0.531 52.713 53.050 0.323 0.000 0.792 307 N CB 1.347 39.913 38.487 0.132 0.000 1.425 307 N HN 0.322 nan 8.380 nan 0.000 0.478 308 D N 1.431 122.058 120.400 0.378 0.000 2.256 308 D HA 0.590 5.227 4.640 -0.006 0.000 0.250 308 D C -0.810 175.666 176.300 0.294 0.000 1.093 308 D CA -0.540 53.687 54.000 0.378 0.000 0.882 308 D CB 1.419 42.494 40.800 0.458 0.000 1.185 308 D HN 0.549 nan 8.370 nan 0.000 0.437 309 A N 2.442 125.483 122.820 0.369 0.000 2.566 309 A HA 0.682 4.999 4.320 -0.006 0.000 0.292 309 A C -2.941 174.892 177.584 0.416 0.000 1.112 309 A CA -1.710 50.536 52.037 0.350 0.000 0.707 309 A CB 1.363 20.550 19.000 0.312 0.000 1.302 309 A HN 0.416 nan 8.150 nan 0.000 0.409 310 P HA 0.217 nan 4.420 nan 0.000 0.271 310 P C 0.534 178.062 177.300 0.381 0.000 1.220 310 P CA -0.192 63.041 63.100 0.220 0.000 0.768 310 P CB 0.390 32.181 31.700 0.152 0.000 0.848 311 c N 1.619 120.309 118.600 0.148 0.000 2.410 311 c HA -0.101 4.466 4.570 -0.006 0.000 0.281 311 c C 1.716 175.914 174.090 0.180 0.000 1.318 311 c CA 1.022 57.367 56.329 0.026 0.000 1.776 311 c CB -1.236 41.210 42.510 -0.106 0.000 1.942 311 c HN 0.605 nan 8.230 nan 0.000 0.508 312 D N 0.224 120.741 120.400 0.196 0.000 2.339 312 D HA 0.051 4.688 4.640 -0.006 0.000 0.217 312 D C 0.726 177.155 176.300 0.215 0.000 1.050 312 D CA 0.520 54.626 54.000 0.177 0.000 0.856 312 D CB -0.015 40.848 40.800 0.106 0.000 0.922 312 D HN 0.469 nan 8.370 nan 0.000 0.518 313 K N 1.239 121.838 120.400 0.330 0.000 2.185 313 K HA 0.161 4.478 4.320 -0.006 0.000 0.271 313 K C -0.137 176.607 176.600 0.240 0.000 1.013 313 K CA -0.285 56.124 56.287 0.203 0.000 0.943 313 K CB 0.759 33.377 32.500 0.197 0.000 0.998 313 K HN -0.109 nan 8.250 nan 0.000 0.468 314 T N 0.717 115.199 114.554 -0.120 0.000 2.799 314 T HA 0.626 4.972 4.350 -0.006 0.000 0.286 314 T C -0.493 173.898 174.700 -0.516 0.000 0.973 314 T CA -0.592 61.480 62.100 -0.046 0.000 1.035 314 T CB 0.144 69.001 68.868 -0.017 0.000 0.932 314 T HN 0.296 nan 8.240 nan 0.000 0.469 315 F N 0.458 120.437 119.950 0.048 0.000 2.664 315 F HA 0.541 5.066 4.527 -0.004 0.000 0.317 315 F C 0.167 175.957 175.800 -0.017 0.000 1.108 315 F CA -1.587 56.292 58.000 -0.202 0.000 0.957 315 F CB 1.379 39.984 39.000 -0.658 0.000 1.365 315 F HN 0.481 nan 8.300 nan 0.000 0.475 316 L N 1.337 122.575 121.223 0.025 0.000 2.472 316 L HA 0.201 4.538 4.340 -0.006 0.000 0.273 316 L C -0.615 176.384 176.870 0.214 0.000 1.254 316 L CA 0.270 55.047 54.840 -0.105 0.000 0.823 316 L CB 0.049 41.722 42.059 -0.643 0.000 1.096 316 L HN 0.618 nan 8.230 nan 0.000 0.521 317 F N -1.132 118.984 119.950 0.277 0.000 2.668 317 F HA 0.728 5.251 4.527 -0.007 0.000 0.309 317 F C -1.097 174.841 175.800 0.230 0.000 1.117 317 F CA -1.247 56.955 58.000 0.336 0.000 0.951 317 F CB 1.095 40.260 39.000 0.274 0.000 1.323 317 F HN 0.047 nan 8.300 nan 0.000 0.451 318 I N 2.259 122.995 120.570 0.278 0.000 2.418 318 I HA 0.440 4.607 4.170 -0.006 0.000 0.287 318 I C -0.934 175.284 176.117 0.167 0.000 1.008 318 I CA -0.597 60.653 61.300 -0.082 0.000 1.104 318 I CB 1.629 39.346 38.000 -0.473 0.000 1.264 318 I HN 0.707 nan 8.210 nan 0.000 0.438 319 c N 4.989 123.731 118.600 0.237 0.000 2.370 319 c HA 0.509 5.076 4.570 -0.006 0.000 0.354 319 c C 0.265 174.546 174.090 0.319 0.000 1.218 319 c CA -0.596 55.918 56.329 0.308 0.000 2.154 319 c CB 1.067 43.810 42.510 0.389 0.000 2.391 319 c HN 0.692 nan 8.230 nan 0.000 0.540 320 K N 2.190 122.739 120.400 0.248 0.000 2.443 320 K HA 0.651 4.968 4.320 -0.006 0.000 0.252 320 K C -0.848 175.799 176.600 0.078 0.000 0.933 320 K CA -0.409 55.906 56.287 0.047 0.000 0.792 320 K CB 1.071 33.513 32.500 -0.096 0.000 1.185 320 K HN 0.958 nan 8.250 nan 0.000 0.425 321 R N 2.611 123.122 120.500 0.018 0.000 2.651 321 R HA 0.525 4.862 4.340 -0.006 0.000 0.278 321 R C -3.013 173.257 176.300 -0.049 0.000 1.010 321 R CA -2.158 53.913 56.100 -0.048 0.000 0.896 321 R CB 1.456 31.653 30.300 -0.172 0.000 1.211 321 R HN 0.282 nan 8.270 nan 0.000 0.456 322 P HA -0.081 nan 4.420 nan 0.000 0.269 322 P C -1.333 175.998 177.300 0.052 0.000 1.209 322 P CA -0.069 63.025 63.100 -0.010 0.000 0.776 322 P CB 0.208 31.906 31.700 -0.003 0.000 0.876 323 Y N 3.845 124.116 120.300 -0.049 0.000 2.480 323 Y HA 0.279 4.825 4.550 -0.006 0.000 0.341 323 Y C 0.368 176.279 175.900 0.020 0.000 1.031 323 Y CA 0.044 58.154 58.100 0.017 0.000 1.295 323 Y CB 0.122 38.556 38.460 -0.042 0.000 1.162 323 Y HN 0.160 nan 8.280 nan 0.000 0.523 324 V N 0.000 119.841 119.914 -0.121 0.000 2.409 324 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 324 V CA 0.000 62.275 62.300 -0.041 0.000 1.235 324 V CB 0.000 31.780 31.823 -0.072 0.000 1.184 324 V HN 0.000 nan 8.190 nan 0.000 0.556