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_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 0.000 176.169 176.000 0.282 0.000 1.003 197 Q CA 0.000 55.994 55.803 0.319 0.000 1.022 197 Q CB 0.000 28.842 28.738 0.173 0.000 1.108 198 G N -0.231 108.693 108.800 0.207 0.000 2.144 198 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.218 198 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.218 198 G C -0.903 174.021 174.900 0.040 0.000 0.988 198 G CA -0.181 44.952 45.100 0.055 0.000 0.659 198 G HN 0.315 nan 8.290 nan 0.000 0.522 199 W N 1.173 122.598 121.300 0.207 0.000 2.272 199 W HA 0.647 5.304 4.660 -0.006 0.000 0.318 199 W C 0.739 177.499 176.519 0.401 0.000 1.255 199 W CA -0.376 57.150 57.345 0.302 0.000 1.200 199 W CB 0.771 30.300 29.460 0.115 0.000 1.170 199 W HN 0.011 nan 8.180 nan 0.000 0.549 200 K N 3.012 123.873 120.400 0.767 0.000 2.244 200 K HA 0.291 4.608 4.320 -0.006 0.000 0.260 200 K C -1.305 175.802 176.600 0.846 0.000 0.951 200 K CA -1.166 55.545 56.287 0.707 0.000 0.826 200 K CB 1.791 34.635 32.500 0.573 0.000 1.108 200 K HN 0.385 nan 8.250 nan 0.000 0.433 201 Y N 2.931 123.545 120.300 0.523 0.000 2.308 201 Y HA 0.411 4.958 4.550 -0.005 0.000 0.329 201 Y C -1.218 174.752 175.900 0.117 0.000 1.111 201 Y CA -0.650 57.584 58.100 0.222 0.000 1.179 201 Y CB 0.598 39.098 38.460 0.067 0.000 1.201 201 Y HN 0.568 nan 8.280 nan 0.000 0.483 202 F N 6.377 125.851 119.950 -0.794 0.000 2.689 202 F HA 0.316 4.840 4.527 -0.005 0.000 0.332 202 F C -0.683 174.649 175.800 -0.780 0.000 1.209 202 F CA -1.331 56.165 58.000 -0.841 0.000 1.028 202 F CB 0.941 39.085 39.000 -1.426 0.000 1.291 202 F HN 0.634 nan 8.300 nan 0.000 0.500 203 K N 4.852 124.501 120.400 -1.253 0.000 3.278 203 K HA -0.190 4.127 4.320 -0.006 0.000 0.270 203 K C 0.827 177.068 176.600 -0.598 0.000 0.955 203 K CA 1.002 56.761 56.287 -0.880 0.000 0.723 203 K CB -1.606 30.309 32.500 -0.974 0.000 1.382 203 K HN 1.527 nan 8.250 nan 0.000 0.461 204 G N -0.398 107.976 108.800 -0.711 0.000 2.143 204 G HA2 -0.285 3.672 3.960 -0.006 0.000 0.249 204 G HA3 -0.285 3.672 3.960 -0.006 0.000 0.249 204 G C -0.228 174.497 174.900 -0.292 0.000 0.981 204 G CA 0.278 45.181 45.100 -0.328 0.000 0.665 204 G HN 0.487 nan 8.290 nan 0.000 0.528 205 N N -0.924 117.478 118.700 -0.497 0.000 2.284 205 N HA 0.685 5.421 4.740 -0.006 0.000 0.289 205 N C -1.264 174.004 175.510 -0.404 0.000 1.179 205 N CA -0.467 52.364 53.050 -0.364 0.000 0.774 205 N CB 1.404 39.673 38.487 -0.363 0.000 1.548 205 N HN -0.032 nan 8.380 nan 0.000 0.473 206 F N 1.103 121.018 119.950 -0.058 0.000 2.422 206 F HA 0.465 4.988 4.527 -0.006 0.000 0.333 206 F C -0.295 175.667 175.800 0.270 0.000 1.095 206 F CA -0.329 57.816 58.000 0.243 0.000 1.038 206 F CB 0.866 39.985 39.000 0.200 0.000 1.156 206 F HN 0.298 nan 8.300 nan 0.000 0.483 207 Y N 1.645 122.482 120.300 0.896 0.000 2.425 207 Y HA 0.373 4.920 4.550 -0.006 0.000 0.344 207 Y C -1.153 175.033 175.900 0.475 0.000 0.969 207 Y CA -1.151 57.350 58.100 0.668 0.000 1.052 207 Y CB 1.665 40.498 38.460 0.622 0.000 1.215 207 Y HN 0.492 nan 8.280 nan 0.000 0.451 208 Y N 3.941 124.219 120.300 -0.037 0.000 2.356 208 Y HA 0.525 5.071 4.550 -0.006 0.000 0.334 208 Y C -1.612 174.149 175.900 -0.231 0.000 0.958 208 Y CA -1.448 56.357 58.100 -0.491 0.000 1.196 208 Y CB 0.464 38.148 38.460 -1.293 0.000 1.137 208 Y HN 0.539 nan 8.280 nan 0.000 0.485 209 F N 5.142 124.766 119.950 -0.544 0.000 2.371 209 F HA 0.277 4.800 4.527 -0.007 0.000 0.363 209 F C 0.731 176.178 175.800 -0.589 0.000 1.122 209 F CA -0.724 57.001 58.000 -0.459 0.000 1.129 209 F CB 1.023 39.755 39.000 -0.446 0.000 1.173 209 F HN 0.537 nan 8.300 nan 0.000 0.489 210 S N 3.919 119.367 115.700 -0.421 0.000 2.593 210 S HA 0.303 4.770 4.470 -0.006 0.000 0.269 210 S C 0.543 174.964 174.600 -0.297 0.000 1.334 210 S CA -0.613 57.239 58.200 -0.581 0.000 1.015 210 S CB 1.003 63.401 63.200 -1.336 0.000 0.912 210 S HN 0.731 nan 8.310 nan 0.000 0.541 211 L N 0.837 121.910 121.223 -0.250 0.000 2.590 211 L HA 0.433 4.770 4.340 -0.006 0.000 0.227 211 L C -0.115 176.682 176.870 -0.122 0.000 1.099 211 L CA 0.132 54.885 54.840 -0.145 0.000 0.872 211 L CB -0.057 41.940 42.059 -0.102 0.000 1.088 211 L HN 0.600 nan 8.230 nan 0.000 0.479 212 I N 0.883 121.367 120.570 -0.144 0.000 2.441 212 I HA 0.339 4.505 4.170 -0.006 0.000 0.295 212 I C -2.396 173.725 176.117 0.007 0.000 0.994 212 I CA -2.075 59.189 61.300 -0.060 0.000 1.144 212 I CB 1.988 39.968 38.000 -0.033 0.000 1.314 212 I HN -0.235 nan 8.210 nan 0.000 0.445 213 P HA 0.460 nan 4.420 nan 0.000 0.286 213 P C -1.396 176.025 177.300 0.202 0.000 1.261 213 P CA -0.687 62.494 63.100 0.134 0.000 0.821 213 P CB 1.291 33.006 31.700 0.025 0.000 1.013 214 K N -0.193 120.404 120.400 0.328 0.000 2.522 214 K HA 0.472 4.789 4.320 -0.006 0.000 0.275 214 K C -0.062 176.749 176.600 0.352 0.000 1.006 214 K CA -0.753 55.671 56.287 0.228 0.000 0.890 214 K CB 1.487 34.026 32.500 0.065 0.000 1.475 214 K HN 0.443 nan 8.250 nan 0.000 0.441 215 T N -2.374 112.324 114.554 0.240 0.000 2.802 215 T HA -0.016 4.331 4.350 -0.006 0.000 0.305 215 T C 0.941 175.698 174.700 0.095 0.000 1.053 215 T CA -0.309 61.972 62.100 0.301 0.000 1.058 215 T CB 0.467 69.450 68.868 0.192 0.000 0.988 215 T HN 0.785 nan 8.240 nan 0.000 0.539 216 W N 0.530 121.565 121.300 -0.442 0.000 2.335 216 W HA -0.200 4.458 4.660 -0.005 0.000 0.311 216 W C 2.150 178.458 176.519 -0.351 0.000 1.213 216 W CA 1.318 58.110 57.345 -0.920 0.000 1.274 216 W CB -0.520 28.201 29.460 -1.233 0.000 1.148 216 W HN 0.836 nan 8.180 nan 0.000 0.498 217 Y N 0.534 120.873 120.300 0.064 0.000 2.263 217 Y HA -0.140 4.406 4.550 -0.007 0.000 0.292 217 Y C 2.643 178.446 175.900 -0.162 0.000 1.130 217 Y CA 2.195 60.289 58.100 -0.010 0.000 1.179 217 Y CB -0.749 37.805 38.460 0.158 0.000 0.998 217 Y HN -0.175 nan 8.280 nan 0.000 0.532 218 S N -0.104 115.527 115.700 -0.116 0.000 2.399 218 S HA -0.174 4.293 4.470 -0.006 0.000 0.231 218 S C 2.236 176.607 174.600 -0.381 0.000 1.022 218 S CA 0.889 58.975 58.200 -0.189 0.000 0.983 218 S CB -0.601 62.571 63.200 -0.046 0.000 0.803 218 S HN 0.608 nan 8.310 nan 0.000 0.480 219 A N 1.455 123.944 122.820 -0.552 0.000 1.877 219 A HA -0.134 4.182 4.320 -0.006 0.000 0.216 219 A C 2.012 179.119 177.584 -0.796 0.000 1.186 219 A CA 1.908 53.316 52.037 -1.049 0.000 0.620 219 A CB -0.669 17.709 19.000 -1.036 0.000 0.822 219 A HN 0.470 nan 8.150 nan 0.000 0.443 220 E N -0.124 119.608 120.200 -0.780 0.000 2.085 220 E HA -0.212 4.134 4.350 -0.006 0.000 0.194 220 E C 2.122 178.423 176.600 -0.498 0.000 0.994 220 E CA 1.720 57.721 56.400 -0.666 0.000 0.801 220 E CB -0.285 28.903 29.700 -0.853 0.000 0.743 220 E HN 0.538 nan 8.360 nan 0.000 0.453 221 Q N -0.610 118.844 119.800 -0.576 0.000 2.084 221 Q HA -0.153 4.183 4.340 -0.006 0.000 0.202 221 Q C 2.174 178.041 176.000 -0.222 0.000 0.978 221 Q CA 1.394 56.962 55.803 -0.392 0.000 0.844 221 Q CB -0.545 27.979 28.738 -0.358 0.000 0.898 221 Q HN 0.423 nan 8.270 nan 0.000 0.426 222 F N 0.719 120.465 119.950 -0.339 0.000 2.095 222 F HA -0.280 4.244 4.527 -0.006 0.000 0.298 222 F C 2.386 178.078 175.800 -0.181 0.000 1.104 222 F CA 1.439 59.303 58.000 -0.227 0.000 1.232 222 F CB -0.333 38.531 39.000 -0.227 0.000 0.987 222 F HN 0.062 nan 8.300 nan 0.000 0.475 223 c N -0.441 118.135 118.600 -0.039 0.000 2.413 223 c HA -0.171 4.396 4.570 -0.006 0.000 0.276 223 c C 2.827 176.800 174.090 -0.196 0.000 1.236 223 c CA 1.060 57.359 56.329 -0.050 0.000 1.735 223 c CB -1.297 41.214 42.510 0.003 0.000 2.031 223 c HN 0.428 nan 8.230 nan 0.000 0.474 224 V N 2.061 121.825 119.914 -0.250 0.000 2.332 224 V HA -0.220 3.897 4.120 -0.006 0.000 0.248 224 V C 2.667 178.616 176.094 -0.241 0.000 1.055 224 V CA 2.553 64.688 62.300 -0.275 0.000 1.038 224 V CB -0.968 30.719 31.823 -0.227 0.000 0.651 224 V HN 0.790 nan 8.190 nan 0.000 0.450 225 S N 0.387 115.931 115.700 -0.260 0.000 2.442 225 S HA -0.158 4.309 4.470 -0.006 0.000 0.236 225 S C 1.619 176.050 174.600 -0.282 0.000 1.007 225 S CA 0.840 58.882 58.200 -0.262 0.000 0.965 225 S CB -0.279 62.745 63.200 -0.293 0.000 0.773 225 S HN 0.522 nan 8.310 nan 0.000 0.504 226 R N 1.552 121.866 120.500 -0.310 0.000 2.515 226 R HA 0.298 4.634 4.340 -0.006 0.000 0.294 226 R C 0.176 176.372 176.300 -0.174 0.000 1.021 226 R CA 0.167 56.138 56.100 -0.214 0.000 1.081 226 R CB -1.547 28.675 30.300 -0.130 0.000 1.263 226 R HN 0.532 nan 8.270 nan 0.000 0.557 227 N N 0.891 119.470 118.700 -0.202 0.000 2.740 227 N HA -0.196 4.540 4.740 -0.006 0.000 0.248 227 N C -1.049 174.332 175.510 -0.216 0.000 1.062 227 N CA 0.923 53.847 53.050 -0.209 0.000 0.704 227 N CB -0.806 37.561 38.487 -0.201 0.000 0.968 227 N HN 0.502 nan 8.380 nan 0.000 0.547 228 S N -1.820 113.746 115.700 -0.223 0.000 2.776 228 S HA 0.705 5.172 4.470 -0.006 0.000 0.292 228 S C -0.971 173.429 174.600 -0.335 0.000 1.187 228 S CA -0.955 57.152 58.200 -0.155 0.000 0.834 228 S CB 2.359 65.631 63.200 0.120 0.000 1.199 228 S HN 0.217 nan 8.310 nan 0.000 0.514 229 H N -0.500 118.592 119.070 0.038 0.000 2.928 229 H HA 0.476 5.028 4.556 -0.006 0.000 0.371 229 H C -0.644 174.706 175.328 0.036 0.000 1.186 229 H CA -0.715 55.338 56.048 0.008 0.000 1.134 229 H CB 1.379 31.156 29.762 0.025 0.000 1.824 229 H HN 0.548 nan 8.280 nan 0.000 0.554 230 L N 1.398 122.688 121.223 0.112 0.000 2.593 230 L HA -0.073 4.264 4.340 -0.006 0.000 0.287 230 L C 1.239 178.210 176.870 0.168 0.000 1.243 230 L CA 0.686 55.584 54.840 0.097 0.000 0.890 230 L CB 0.140 42.154 42.059 -0.076 0.000 1.134 230 L HN 0.515 nan 8.230 nan 0.000 0.502 231 T N 2.525 117.175 114.554 0.159 0.000 2.916 231 T HA 0.151 4.498 4.350 -0.006 0.000 0.303 231 T C 0.429 175.120 174.700 -0.015 0.000 1.025 231 T CA -0.634 61.531 62.100 0.107 0.000 1.142 231 T CB 0.342 69.317 68.868 0.178 0.000 0.947 231 T HN 0.751 nan 8.240 nan 0.000 0.544 232 S N 3.198 118.747 115.700 -0.252 0.000 2.669 232 S HA 0.682 5.149 4.470 -0.006 0.000 0.270 232 S C -0.572 173.582 174.600 -0.743 0.000 1.225 232 S CA -0.847 56.752 58.200 -1.002 0.000 0.991 232 S CB 1.332 63.910 63.200 -1.038 0.000 0.987 232 S HN 0.569 nan 8.310 nan 0.000 0.552 233 V N 1.353 120.661 119.914 -1.010 0.000 2.532 233 V HA 0.508 4.625 4.120 -0.006 0.000 0.294 233 V C 0.314 176.377 176.094 -0.052 0.000 1.036 233 V CA -0.198 61.954 62.300 -0.246 0.000 0.876 233 V CB 1.298 33.187 31.823 0.110 0.000 1.012 233 V HN 1.194 nan 8.190 nan 0.000 0.432 234 T N -1.018 113.531 114.554 -0.007 0.000 3.275 234 T HA 0.402 4.749 4.350 -0.006 0.000 0.298 234 T C 0.168 174.967 174.700 0.165 0.000 0.988 234 T CA 0.296 62.463 62.100 0.112 0.000 0.936 234 T CB 0.235 69.119 68.868 0.026 0.000 1.159 234 T HN 0.916 nan 8.240 nan 0.000 0.519 235 S N -0.594 115.200 115.700 0.157 0.000 2.565 235 S HA 0.437 4.903 4.470 -0.006 0.000 0.269 235 S C 0.350 175.068 174.600 0.196 0.000 1.153 235 S CA -0.859 57.462 58.200 0.202 0.000 0.835 235 S CB 1.566 64.849 63.200 0.139 0.000 1.122 235 S HN 0.040 nan 8.310 nan 0.000 0.462 236 E N 1.365 121.741 120.200 0.294 0.000 2.085 236 E HA -0.162 4.185 4.350 -0.006 0.000 0.194 236 E C 2.099 178.772 176.600 0.122 0.000 0.994 236 E CA 1.801 58.358 56.400 0.262 0.000 0.801 236 E CB -0.265 29.578 29.700 0.239 0.000 0.743 236 E HN 0.812 nan 8.360 nan 0.000 0.453 237 S N 0.880 116.664 115.700 0.140 0.000 2.382 237 S HA -0.215 4.251 4.470 -0.006 0.000 0.228 237 S C 2.025 176.692 174.600 0.112 0.000 1.027 237 S CA 1.349 59.650 58.200 0.168 0.000 0.991 237 S CB -0.171 63.186 63.200 0.261 0.000 0.823 237 S HN 0.279 nan 8.310 nan 0.000 0.469 238 E N 1.038 121.315 120.200 0.129 0.000 2.072 238 E HA -0.226 4.120 4.350 -0.006 0.000 0.191 238 E C 2.300 178.833 176.600 -0.112 0.000 0.985 238 E CA 1.135 57.551 56.400 0.027 0.000 0.801 238 E CB -0.254 29.518 29.700 0.121 0.000 0.750 238 E HN 0.615 nan 8.360 nan 0.000 0.452 239 Q N 1.208 120.917 119.800 -0.152 0.000 2.096 239 Q HA -0.248 4.088 4.340 -0.006 0.000 0.204 239 Q C 1.923 177.876 176.000 -0.078 0.000 0.982 239 Q CA 2.261 57.948 55.803 -0.194 0.000 0.850 239 Q CB -0.167 28.253 28.738 -0.531 0.000 0.901 239 Q HN 0.388 nan 8.270 nan 0.000 0.422 240 E N -1.072 119.065 120.200 -0.105 0.000 2.051 240 E HA -0.212 4.135 4.350 -0.006 0.000 0.192 240 E C 1.765 178.031 176.600 -0.555 0.000 0.991 240 E CA 1.160 57.366 56.400 -0.324 0.000 0.799 240 E CB -0.390 29.219 29.700 -0.153 0.000 0.748 240 E HN 0.490 nan 8.360 nan 0.000 0.449 241 F N 1.446 121.018 119.950 -0.631 0.000 2.091 241 F HA -0.227 4.296 4.527 -0.006 0.000 0.299 241 F C 1.842 177.299 175.800 -0.573 0.000 1.103 241 F CA 1.591 59.112 58.000 -0.798 0.000 1.228 241 F CB -0.245 37.840 39.000 -1.525 0.000 0.984 241 F HN 0.021 nan 8.300 nan 0.000 0.477 242 L N -0.690 120.214 121.223 -0.531 0.000 2.044 242 L HA -0.206 4.130 4.340 -0.006 0.000 0.205 242 L C 2.628 179.347 176.870 -0.251 0.000 1.075 242 L CA 1.641 56.248 54.840 -0.388 0.000 0.747 242 L CB -1.300 40.668 42.059 -0.152 0.000 0.903 242 L HN 0.416 nan 8.230 nan 0.000 0.435 243 Y N 0.368 120.556 120.300 -0.186 0.000 2.242 243 Y HA -0.121 4.429 4.550 0.001 0.000 0.291 243 Y C 2.286 178.091 175.900 -0.160 0.000 1.137 243 Y CA 0.777 58.808 58.100 -0.116 0.000 1.181 243 Y CB -0.751 37.667 38.460 -0.069 0.000 0.989 243 Y HN -0.064 nan 8.280 nan 0.000 0.527 244 K N 0.102 120.041 120.400 -0.768 0.000 2.057 244 K HA -0.102 4.214 4.320 -0.006 0.000 0.207 244 K C 2.000 178.340 176.600 -0.433 0.000 1.049 244 K CA 1.988 57.937 56.287 -0.564 0.000 0.931 244 K CB -0.379 31.739 32.500 -0.637 0.000 0.714 244 K HN 0.364 nan 8.250 nan 0.000 0.440 245 T N 0.985 115.159 114.554 -0.632 0.000 2.867 245 T HA -0.075 4.272 4.350 -0.006 0.000 0.268 245 T C 1.914 176.263 174.700 -0.586 0.000 1.057 245 T CA 1.130 62.763 62.100 -0.780 0.000 1.136 245 T CB -0.125 67.913 68.868 -1.383 0.000 0.874 245 T HN 0.293 nan 8.240 nan 0.000 0.466 246 A N 0.883 123.535 122.820 -0.279 0.000 2.015 246 A HA 0.363 4.680 4.320 -0.006 0.000 0.219 246 A C 2.061 179.701 177.584 0.092 0.000 1.163 246 A CA 1.157 53.190 52.037 -0.006 0.000 0.646 246 A CB -1.150 17.938 19.000 0.146 0.000 0.806 246 A HN 0.773 nan 8.150 nan 0.000 0.448 247 G N -2.003 106.792 108.800 -0.008 0.000 2.305 247 G HA2 0.131 4.087 3.960 -0.006 0.000 0.287 247 G HA3 0.131 4.087 3.960 -0.006 0.000 0.287 247 G C 1.464 176.395 174.900 0.051 0.000 1.036 247 G CA 1.003 46.104 45.100 0.001 0.000 0.887 247 G HN 2.105 nan 8.290 nan 0.000 0.505 248 G N -2.181 106.672 108.800 0.088 0.000 2.176 248 G HA2 -0.209 3.747 3.960 -0.006 0.000 0.253 248 G HA3 -0.209 3.747 3.960 -0.006 0.000 0.253 248 G C 0.487 175.420 174.900 0.054 0.000 0.979 248 G CA 0.545 45.683 45.100 0.063 0.000 0.641 248 G HN 1.324 nan 8.290 nan 0.000 0.530 249 L N 0.683 121.960 121.223 0.090 0.000 2.399 249 L HA 0.622 4.958 4.340 -0.006 0.000 0.265 249 L C 0.962 177.830 176.870 -0.005 0.000 1.089 249 L CA -1.078 53.767 54.840 0.008 0.000 0.802 249 L CB 1.110 43.132 42.059 -0.061 0.000 1.180 249 L HN 0.000 nan 8.230 nan 0.000 0.454 250 I N 1.217 121.686 120.570 -0.169 0.000 2.342 250 I HA 0.231 4.397 4.170 -0.006 0.000 0.291 250 I C -1.048 174.833 176.117 -0.394 0.000 1.010 250 I CA -0.159 60.996 61.300 -0.241 0.000 1.308 250 I CB 0.514 38.290 38.000 -0.373 0.000 1.400 250 I HN 0.363 nan 8.210 nan 0.000 0.488 251 Y N 3.985 124.183 120.300 -0.170 0.000 2.361 251 Y HA 0.286 4.831 4.550 -0.008 0.000 0.337 251 Y C -0.423 175.474 175.900 -0.006 0.000 0.965 251 Y CA -0.710 57.353 58.100 -0.063 0.000 1.091 251 Y CB 1.379 39.827 38.460 -0.021 0.000 1.182 251 Y HN 0.501 nan 8.280 nan 0.000 0.450 252 W N 5.864 127.324 121.300 0.267 0.000 2.223 252 W HA 0.350 5.006 4.660 -0.008 0.000 0.334 252 W C 0.328 176.989 176.519 0.238 0.000 1.334 252 W CA -0.233 57.281 57.345 0.281 0.000 1.246 252 W CB 0.421 30.088 29.460 0.345 0.000 1.184 252 W HN 0.384 nan 8.180 nan 0.000 0.563 253 I N -0.441 120.454 120.570 0.541 0.000 3.436 253 I HA 0.740 4.907 4.170 -0.006 0.000 0.300 253 I C 1.138 177.556 176.117 0.502 0.000 1.131 253 I CA -1.217 60.302 61.300 0.365 0.000 1.001 253 I CB 1.169 39.287 38.000 0.197 0.000 1.305 253 I HN 0.486 nan 8.210 nan 0.000 0.494 254 G N 1.600 110.698 108.800 0.497 0.000 3.155 254 G HA2 0.201 4.158 3.960 -0.006 0.000 0.213 254 G HA3 0.201 4.158 3.960 -0.006 0.000 0.213 254 G C 0.364 175.729 174.900 0.774 0.000 1.196 254 G CA -0.148 45.331 45.100 0.633 0.000 0.846 254 G HN 0.385 nan 8.290 nan 0.000 0.516 255 L N 1.124 122.656 121.223 0.515 0.000 2.319 255 L HA 0.485 4.822 4.340 -0.006 0.000 0.280 255 L C 0.150 177.105 176.870 0.141 0.000 1.099 255 L CA 0.060 54.906 54.840 0.010 0.000 0.828 255 L CB 1.529 43.369 42.059 -0.365 0.000 1.150 255 L HN 0.051 nan 8.230 nan 0.000 0.442 256 T N 3.441 118.023 114.554 0.046 0.000 2.885 256 T HA 0.274 4.620 4.350 -0.006 0.000 0.322 256 T C -0.916 173.553 174.700 -0.384 0.000 1.387 256 T CA -0.816 61.129 62.100 -0.258 0.000 1.041 256 T CB 1.304 69.737 68.868 -0.726 0.000 1.287 256 T HN 0.450 nan 8.240 nan 0.000 0.491 257 K N 1.940 121.911 120.400 -0.714 0.000 2.298 257 K HA 0.553 4.869 4.320 -0.006 0.000 0.280 257 K C 0.297 176.617 176.600 -0.467 0.000 1.032 257 K CA -0.314 55.505 56.287 -0.780 0.000 0.958 257 K CB 0.815 32.776 32.500 -0.898 0.000 0.978 257 K HN 0.618 nan 8.250 nan 0.000 0.472 258 A N 3.040 125.639 122.820 -0.367 0.000 3.030 258 A HA 0.382 4.699 4.320 -0.006 0.000 0.273 258 A C 0.579 178.005 177.584 -0.262 0.000 1.841 258 A CA 0.575 52.466 52.037 -0.244 0.000 1.479 258 A CB -1.348 17.553 19.000 -0.166 0.000 1.048 258 A HN 0.865 nan 8.150 nan 0.000 0.612 259 G N 0.941 109.560 108.800 -0.303 0.000 2.690 259 G HA2 -0.061 3.895 3.960 -0.006 0.000 0.686 259 G HA3 -0.061 3.895 3.960 -0.006 0.000 0.686 259 G C -0.176 174.457 174.900 -0.446 0.000 1.277 259 G CA -0.544 44.368 45.100 -0.313 0.000 0.799 259 G HN 0.772 nan 8.290 nan 0.000 0.613 260 M N 1.238 120.531 119.600 -0.511 0.000 2.243 260 M HA 0.041 4.517 4.480 -0.006 0.000 0.365 260 M C 1.124 177.102 176.300 -0.537 0.000 1.327 260 M CA 0.799 55.633 55.300 -0.777 0.000 0.918 260 M CB 0.071 32.339 32.600 -0.553 0.000 1.894 260 M HN 0.713 nan 8.290 nan 0.000 0.473 261 E N 2.036 121.913 120.200 -0.537 0.000 2.024 261 E HA -0.197 4.150 4.350 -0.006 0.000 0.171 261 E C 0.153 176.573 176.600 -0.300 0.000 1.417 261 E CA 0.912 57.125 56.400 -0.311 0.000 0.650 261 E CB -0.820 28.790 29.700 -0.150 0.000 1.044 261 E HN 0.937 nan 8.360 nan 0.000 0.308 262 G N 0.715 109.282 108.800 -0.388 0.000 2.890 262 G HA2 0.319 4.275 3.960 -0.006 0.000 0.189 262 G HA3 0.319 4.275 3.960 -0.006 0.000 0.189 262 G C -0.247 174.448 174.900 -0.341 0.000 1.342 262 G CA -0.514 44.402 45.100 -0.306 0.000 1.026 262 G HN 0.139 nan 8.290 nan 0.000 0.579 263 D N -0.411 119.830 120.400 -0.265 0.000 2.264 263 D HA 0.254 4.891 4.640 -0.006 0.000 0.249 263 D C -0.442 175.630 176.300 -0.380 0.000 1.070 263 D CA -0.079 53.795 54.000 -0.210 0.000 0.912 263 D CB 1.088 41.857 40.800 -0.052 0.000 1.193 263 D HN 0.226 nan 8.370 nan 0.000 0.427 264 W N 1.178 122.253 121.300 -0.376 0.000 2.158 264 W HA 0.230 4.887 4.660 -0.005 0.000 0.339 264 W C 0.997 176.978 176.519 -0.896 0.000 1.294 264 W CA 0.016 56.924 57.345 -0.729 0.000 1.231 264 W CB 0.488 29.331 29.460 -1.027 0.000 1.143 264 W HN 0.222 nan 8.180 nan 0.000 0.571 265 S N 0.870 116.267 115.700 -0.506 0.000 2.638 265 S HA 0.619 5.085 4.470 -0.006 0.000 0.274 265 S C -1.680 172.752 174.600 -0.280 0.000 1.157 265 S CA -1.328 56.702 58.200 -0.284 0.000 0.826 265 S CB 1.059 64.203 63.200 -0.093 0.000 1.139 265 S HN 0.456 nan 8.310 nan 0.000 0.474 266 W N 0.712 122.134 121.300 0.203 0.000 2.478 266 W HA 0.574 5.231 4.660 -0.005 0.000 0.318 266 W C 1.295 177.899 176.519 0.141 0.000 1.062 266 W CA -0.870 56.592 57.345 0.195 0.000 1.210 266 W CB 1.790 31.372 29.460 0.203 0.000 1.325 266 W HN 0.608 nan 8.180 nan 0.000 0.496 267 V N 3.046 123.232 119.914 0.453 0.000 2.759 267 V HA -0.244 3.872 4.120 -0.006 0.000 0.256 267 V C 1.570 177.660 176.094 -0.007 0.000 1.080 267 V CA 2.478 64.950 62.300 0.286 0.000 1.101 267 V CB -0.404 31.663 31.823 0.407 0.000 0.698 267 V HN 0.706 nan 8.190 nan 0.000 0.477 268 D N -1.826 118.561 120.400 -0.022 0.000 2.336 268 D HA -0.020 4.616 4.640 -0.006 0.000 0.229 268 D C 0.727 176.978 176.300 -0.081 0.000 1.061 268 D CA 0.655 54.477 54.000 -0.297 0.000 0.875 268 D CB -0.217 40.506 40.800 -0.128 0.000 0.904 268 D HN 0.496 nan 8.370 nan 0.000 0.525 269 D N -1.145 119.297 120.400 0.070 0.000 3.028 269 D HA -0.148 4.489 4.640 -0.006 0.000 0.207 269 D C -0.547 175.857 176.300 0.174 0.000 1.100 269 D CA 1.080 55.151 54.000 0.118 0.000 0.995 269 D CB -2.173 38.659 40.800 0.054 0.000 1.108 269 D HN 0.290 nan 8.370 nan 0.000 0.421 270 T N 2.345 117.024 114.554 0.209 0.000 2.871 270 T HA 0.231 4.577 4.350 -0.006 0.000 0.296 270 T C -2.213 172.732 174.700 0.409 0.000 0.998 270 T CA -0.442 61.798 62.100 0.234 0.000 1.162 270 T CB 0.913 69.846 68.868 0.110 0.000 0.947 270 T HN -0.044 nan 8.240 nan 0.000 0.536 271 P HA 0.094 nan 4.420 nan 0.000 0.264 271 P C -0.566 177.015 177.300 0.469 0.000 1.193 271 P CA -0.285 63.008 63.100 0.322 0.000 0.763 271 P CB 0.209 32.034 31.700 0.210 0.000 0.810 272 F N 3.839 123.964 119.950 0.292 0.000 2.420 272 F HA 0.266 4.787 4.527 -0.011 0.000 0.352 272 F C 0.588 176.544 175.800 0.260 0.000 1.108 272 F CA -0.399 57.764 58.000 0.271 0.000 1.162 272 F CB 0.360 39.375 39.000 0.024 0.000 1.118 272 F HN 0.165 nan 8.300 nan 0.000 0.510 273 N N 6.457 124.986 118.700 -0.285 0.000 2.589 273 N HA 0.072 4.808 4.740 -0.006 0.000 0.232 273 N C 0.780 176.084 175.510 -0.343 0.000 1.015 273 N CA -0.058 52.895 53.050 -0.161 0.000 0.931 273 N CB 0.909 39.381 38.487 -0.026 0.000 1.150 273 N HN 0.879 nan 8.380 nan 0.000 0.512 274 K N 2.433 122.786 120.400 -0.078 0.000 2.057 274 K HA -0.060 4.256 4.320 -0.006 0.000 0.207 274 K C 1.233 177.881 176.600 0.082 0.000 1.049 274 K CA 1.101 57.467 56.287 0.131 0.000 0.931 274 K CB 0.220 32.926 32.500 0.344 0.000 0.714 274 K HN 0.274 nan 8.250 nan 0.000 0.440 275 V N 1.485 121.422 119.914 0.039 0.000 2.261 275 V HA -0.250 3.866 4.120 -0.006 0.000 0.246 275 V C 2.373 178.439 176.094 -0.046 0.000 1.047 275 V CA 1.728 64.037 62.300 0.014 0.000 1.015 275 V CB -0.430 31.400 31.823 0.012 0.000 0.642 275 V HN 0.436 nan 8.190 nan 0.000 0.446 276 Q N -0.506 119.250 119.800 -0.073 0.000 2.364 276 Q HA -0.046 4.291 4.340 -0.006 0.000 0.207 276 Q C 2.316 178.146 176.000 -0.282 0.000 0.970 276 Q CA 1.170 56.888 55.803 -0.140 0.000 0.888 276 Q CB -0.203 28.500 28.738 -0.058 0.000 0.951 276 Q HN 0.589 nan 8.270 nan 0.000 0.469 277 S N 0.373 115.971 115.700 -0.169 0.000 2.528 277 S HA 0.123 4.589 4.470 -0.006 0.000 0.219 277 S C 1.851 176.358 174.600 -0.156 0.000 0.985 277 S CA 0.437 58.559 58.200 -0.131 0.000 0.914 277 S CB 0.189 63.449 63.200 0.099 0.000 0.776 277 S HN 0.436 nan 8.310 nan 0.000 0.526 278 A N 2.941 125.747 122.820 -0.023 0.000 1.948 278 A HA -0.216 4.101 4.320 -0.006 0.000 0.220 278 A C 2.055 179.611 177.584 -0.046 0.000 1.177 278 A CA 1.674 53.781 52.037 0.115 0.000 0.636 278 A CB -0.568 18.462 19.000 0.051 0.000 0.815 278 A HN 0.673 nan 8.150 nan 0.000 0.449 279 R N -2.200 118.094 120.500 -0.343 0.000 2.280 279 R HA 0.040 4.376 4.340 -0.006 0.000 0.207 279 R C 0.758 176.818 176.300 -0.399 0.000 1.043 279 R CA 1.158 57.029 56.100 -0.383 0.000 1.006 279 R CB -0.389 29.624 30.300 -0.479 0.000 0.885 279 R HN 0.390 nan 8.270 nan 0.000 0.467 280 F N -0.482 119.166 119.950 -0.504 0.000 2.746 280 F HA 0.290 4.813 4.527 -0.006 0.000 0.297 280 F C 0.241 175.408 175.800 -1.055 0.000 1.113 280 F CA -1.434 55.956 58.000 -1.016 0.000 1.367 280 F CB -0.223 37.662 39.000 -1.859 0.000 1.111 280 F HN -0.066 nan 8.300 nan 0.000 0.590 281 W N 1.010 122.110 121.300 -0.334 0.000 2.261 281 W HA 0.434 5.094 4.660 0.000 0.000 0.323 281 W C 0.259 176.732 176.519 -0.078 0.000 1.243 281 W CA -0.761 56.528 57.345 -0.095 0.000 1.210 281 W CB 0.361 29.820 29.460 -0.002 0.000 1.149 281 W HN -0.298 nan 8.180 nan 0.000 0.562 282 I N 5.316 126.035 120.570 0.249 0.000 2.752 282 I HA -0.050 4.116 4.170 -0.006 0.000 0.289 282 I C -1.673 174.517 176.117 0.122 0.000 1.197 282 I CA -1.483 59.895 61.300 0.131 0.000 1.432 282 I CB -0.027 38.043 38.000 0.117 0.000 1.359 282 I HN 0.000 nan 8.210 nan 0.000 0.571 283 P HA -0.072 nan 4.420 nan 0.000 0.259 283 P C 0.795 178.112 177.300 0.028 0.000 1.163 283 P CA 1.046 64.167 63.100 0.035 0.000 0.760 283 P CB 0.382 32.090 31.700 0.013 0.000 0.762 284 G N 1.673 110.477 108.800 0.007 0.000 2.213 284 G HA2 -0.175 3.781 3.960 -0.006 0.000 0.236 284 G HA3 -0.175 3.781 3.960 -0.006 0.000 0.236 284 G C 0.045 174.926 174.900 -0.032 0.000 0.991 284 G CA -0.327 44.767 45.100 -0.010 0.000 0.629 284 G HN 0.519 nan 8.290 nan 0.000 0.517 285 E N 1.445 121.633 120.200 -0.020 0.000 2.227 285 E HA 0.522 4.868 4.350 -0.006 0.000 0.268 285 E C -2.496 173.825 176.600 -0.466 0.000 0.990 285 E CA -1.850 54.496 56.400 -0.091 0.000 0.856 285 E CB 1.892 31.682 29.700 0.149 0.000 1.159 285 E HN 0.260 nan 8.360 nan 0.000 0.401 286 P HA 0.146 nan 4.420 nan 0.000 0.284 286 P C -0.055 177.139 177.300 -0.178 0.000 1.253 286 P CA -0.317 62.478 63.100 -0.509 0.000 0.800 286 P CB 0.640 31.912 31.700 -0.714 0.000 0.961 287 N N 1.322 119.997 118.700 -0.042 0.000 2.187 287 N HA -0.039 4.697 4.740 -0.006 0.000 0.212 287 N C 0.238 175.763 175.510 0.025 0.000 1.152 287 N CA -0.452 52.592 53.050 -0.010 0.000 0.872 287 N CB -0.938 37.547 38.487 -0.002 0.000 1.025 287 N HN 0.217 nan 8.380 nan 0.000 0.514 288 N N 0.717 119.454 118.700 0.063 0.000 2.686 288 N HA -0.215 4.522 4.740 -0.006 0.000 0.261 288 N C -0.623 174.903 175.510 0.026 0.000 1.001 288 N CA 0.722 53.806 53.050 0.058 0.000 0.764 288 N CB -1.338 37.186 38.487 0.062 0.000 0.898 288 N HN 0.617 nan 8.380 nan 0.000 0.544 289 A N 0.690 123.527 122.820 0.028 0.000 2.520 289 A HA 0.492 4.808 4.320 -0.006 0.000 0.245 289 A C 1.753 179.340 177.584 0.006 0.000 1.072 289 A CA 0.633 52.683 52.037 0.021 0.000 0.761 289 A CB -0.269 18.751 19.000 0.034 0.000 1.004 289 A HN 1.612 nan 8.150 nan 0.000 0.499 290 G N 2.274 111.080 108.800 0.009 0.000 2.233 290 G HA2 -0.332 3.625 3.960 -0.006 0.000 0.270 290 G HA3 -0.332 3.625 3.960 -0.006 0.000 0.270 290 G C 0.484 175.385 174.900 0.002 0.000 1.011 290 G CA 0.670 45.774 45.100 0.005 0.000 0.762 290 G HN 1.446 nan 8.290 nan 0.000 0.511 291 N N -0.812 117.892 118.700 0.007 0.000 2.708 291 N HA -0.195 4.542 4.740 -0.006 0.000 0.249 291 N C 0.435 175.952 175.510 0.013 0.000 1.097 291 N CA 1.459 54.527 53.050 0.031 0.000 0.710 291 N CB -0.954 37.558 38.487 0.041 0.000 1.032 291 N HN 0.886 nan 8.380 nan 0.000 0.551 292 N N 0.024 118.640 118.700 -0.140 0.000 2.307 292 N HA 0.030 4.766 4.740 -0.006 0.000 0.248 292 N C -1.192 173.948 175.510 -0.617 0.000 1.322 292 N CA -0.054 52.788 53.050 -0.346 0.000 0.861 292 N CB 0.554 38.977 38.487 -0.108 0.000 1.303 292 N HN 0.206 nan 8.380 nan 0.000 0.498 293 E N 0.923 120.777 120.200 -0.578 0.000 2.267 293 E HA 0.155 4.502 4.350 -0.006 0.000 0.241 293 E C -0.537 175.960 176.600 -0.172 0.000 0.950 293 E CA -0.438 55.819 56.400 -0.240 0.000 0.776 293 E CB 0.517 30.244 29.700 0.044 0.000 1.207 293 E HN 0.328 nan 8.360 nan 0.000 0.436 294 H N -0.123 118.955 119.070 0.013 0.000 2.672 294 H HA 0.235 4.787 4.556 -0.007 0.000 0.277 294 H C 0.070 175.242 175.328 -0.260 0.000 1.074 294 H CA -0.353 55.559 56.048 -0.227 0.000 1.173 294 H CB 0.268 29.852 29.762 -0.296 0.000 1.558 294 H HN 0.284 nan 8.280 nan 0.000 0.539 295 c N -0.026 118.626 118.600 0.087 0.000 2.971 295 c HA 0.826 5.393 4.570 -0.006 0.000 0.310 295 c C 0.945 175.325 174.090 0.483 0.000 1.285 295 c CA -0.761 55.537 56.329 -0.052 0.000 1.593 295 c CB 1.935 43.954 42.510 -0.818 0.000 2.076 295 c HN 0.577 nan 8.230 nan 0.000 0.472 296 G N 1.414 110.473 108.800 0.432 0.000 2.524 296 G HA2 0.704 4.660 3.960 -0.006 0.000 0.310 296 G HA3 0.704 4.660 3.960 -0.006 0.000 0.310 296 G C -1.366 173.807 174.900 0.455 0.000 1.279 296 G CA -0.358 44.937 45.100 0.324 0.000 0.974 296 G HN 0.909 nan 8.290 nan 0.000 0.484 297 N N -0.440 118.372 118.700 0.186 0.000 2.405 297 N HA 0.506 5.242 4.740 -0.006 0.000 0.285 297 N C -1.144 174.372 175.510 0.010 0.000 1.262 297 N CA -1.023 52.064 53.050 0.062 0.000 0.773 297 N CB 1.521 39.776 38.487 -0.386 0.000 1.490 297 N HN 0.357 nan 8.380 nan 0.000 0.486 298 I N 0.819 121.426 120.570 0.061 0.000 2.312 298 I HA 0.182 4.349 4.170 -0.006 0.000 0.291 298 I C 1.183 177.337 176.117 0.061 0.000 1.031 298 I CA -0.232 61.162 61.300 0.157 0.000 1.293 298 I CB 1.114 39.234 38.000 0.199 0.000 1.403 298 I HN 0.776 nan 8.210 nan 0.000 0.484 299 K N 5.687 126.119 120.400 0.054 0.000 2.312 299 K HA 0.342 4.659 4.320 -0.006 0.000 0.206 299 K C 0.555 177.160 176.600 0.007 0.000 1.121 299 K CA 0.104 56.380 56.287 -0.020 0.000 0.923 299 K CB 0.502 32.984 32.500 -0.030 0.000 1.162 299 K HN 0.607 nan 8.250 nan 0.000 0.478 300 A N 2.699 125.523 122.820 0.007 0.000 2.306 300 A HA 0.431 4.748 4.320 -0.006 0.000 0.314 300 A C -2.495 175.038 177.584 -0.085 0.000 1.164 300 A CA -1.743 50.273 52.037 -0.035 0.000 0.822 300 A CB 0.555 19.523 19.000 -0.054 0.000 1.130 300 A HN 0.226 nan 8.150 nan 0.000 0.496 301 P HA 0.169 nan 4.420 nan 0.000 0.249 301 P C -0.469 176.503 177.300 -0.547 0.000 1.737 301 P CA 0.552 63.586 63.100 -0.112 0.000 1.128 301 P CB 0.129 31.861 31.700 0.054 0.000 1.942 302 S N 1.612 116.658 115.700 -1.090 0.000 2.587 302 S HA 0.265 4.732 4.470 -0.006 0.000 0.269 302 S C 0.792 174.806 174.600 -0.977 0.000 1.154 302 S CA -0.692 56.907 58.200 -1.002 0.000 0.824 302 S CB 0.645 63.607 63.200 -0.397 0.000 1.118 302 S HN 0.110 nan 8.310 nan 0.000 0.462 303 L N 1.435 122.369 121.223 -0.482 0.000 2.131 303 L HA -0.006 4.330 4.340 -0.006 0.000 0.210 303 L C 0.903 177.710 176.870 -0.105 0.000 1.092 303 L CA 1.191 55.970 54.840 -0.102 0.000 0.759 303 L CB -0.189 41.914 42.059 0.074 0.000 0.903 303 L HN 0.673 nan 8.230 nan 0.000 0.435 304 Q N -0.529 119.179 119.800 -0.153 0.000 2.553 304 Q HA 0.223 4.560 4.340 -0.006 0.000 0.221 304 Q C 0.557 176.474 176.000 -0.138 0.000 1.219 304 Q CA 0.024 55.751 55.803 -0.126 0.000 0.955 304 Q CB 0.962 29.655 28.738 -0.074 0.000 1.399 304 Q HN 0.284 nan 8.270 nan 0.000 0.551 305 A N 2.234 124.954 122.820 -0.167 0.000 2.138 305 A HA 0.128 4.444 4.320 -0.006 0.000 0.203 305 A C -0.309 177.361 177.584 0.144 0.000 1.286 305 A CA -0.251 51.757 52.037 -0.048 0.000 0.929 305 A CB 0.519 19.510 19.000 -0.016 0.000 0.975 305 A HN 0.520 nan 8.150 nan 0.000 0.480 306 W N 0.694 121.970 121.300 -0.041 0.000 2.261 306 W HA 0.600 5.258 4.660 -0.005 0.000 0.323 306 W C 0.024 176.618 176.519 0.126 0.000 1.243 306 W CA -1.072 56.217 57.345 -0.094 0.000 1.210 306 W CB -0.031 29.105 29.460 -0.540 0.000 1.149 306 W HN 0.294 nan 8.180 nan 0.000 0.562 307 N N 1.806 120.709 118.700 0.338 0.000 2.225 307 N HA 0.175 4.912 4.740 -0.006 0.000 0.298 307 N C -1.446 174.263 175.510 0.333 0.000 1.076 307 N CA -0.533 52.711 53.050 0.323 0.000 0.792 307 N CB 1.352 39.920 38.487 0.134 0.000 1.498 307 N HN 0.323 nan 8.380 nan 0.000 0.474 308 D N 1.588 122.204 120.400 0.359 0.000 2.264 308 D HA 0.576 5.212 4.640 -0.006 0.000 0.250 308 D C -0.810 175.662 176.300 0.287 0.000 1.113 308 D CA -0.512 53.707 54.000 0.364 0.000 0.871 308 D CB 1.397 42.468 40.800 0.451 0.000 1.167 308 D HN 0.547 nan 8.370 nan 0.000 0.447 309 A N 2.705 125.742 122.820 0.362 0.000 2.569 309 A HA 0.693 5.009 4.320 -0.006 0.000 0.290 309 A C -2.924 174.910 177.584 0.417 0.000 1.136 309 A CA -1.742 50.500 52.037 0.343 0.000 0.710 309 A CB 1.353 20.534 19.000 0.300 0.000 1.303 309 A HN 0.415 nan 8.150 nan 0.000 0.413 310 P HA 0.216 nan 4.420 nan 0.000 0.271 310 P C 0.517 178.044 177.300 0.378 0.000 1.220 310 P CA -0.199 63.035 63.100 0.223 0.000 0.768 310 P CB 0.384 32.180 31.700 0.160 0.000 0.848 311 c N 1.653 120.339 118.600 0.144 0.000 2.410 311 c HA -0.107 4.459 4.570 -0.006 0.000 0.281 311 c C 1.789 175.988 174.090 0.182 0.000 1.318 311 c CA 1.016 57.354 56.329 0.015 0.000 1.776 311 c CB -1.250 41.193 42.510 -0.112 0.000 1.942 311 c HN 0.607 nan 8.230 nan 0.000 0.508 312 D N 0.254 120.774 120.400 0.201 0.000 2.340 312 D HA 0.035 4.671 4.640 -0.006 0.000 0.220 312 D C 0.801 177.235 176.300 0.223 0.000 1.039 312 D CA 0.529 54.638 54.000 0.182 0.000 0.866 312 D CB -0.042 40.824 40.800 0.110 0.000 0.913 312 D HN 0.541 nan 8.370 nan 0.000 0.523 313 K N 1.237 121.841 120.400 0.340 0.000 2.218 313 K HA 0.150 4.467 4.320 -0.006 0.000 0.276 313 K C -0.046 176.710 176.600 0.261 0.000 1.022 313 K CA -0.298 56.121 56.287 0.220 0.000 0.946 313 K CB 0.784 33.404 32.500 0.200 0.000 1.000 313 K HN -0.107 nan 8.250 nan 0.000 0.468 314 T N 0.661 115.168 114.554 -0.078 0.000 2.806 314 T HA 0.532 4.879 4.350 -0.006 0.000 0.290 314 T C -0.433 173.990 174.700 -0.461 0.000 0.966 314 T CA -0.537 61.549 62.100 -0.023 0.000 1.060 314 T CB 0.180 69.038 68.868 -0.018 0.000 0.927 314 T HN 0.316 nan 8.240 nan 0.000 0.485 315 F N 0.351 120.346 119.950 0.075 0.000 2.662 315 F HA 0.516 5.041 4.527 -0.004 0.000 0.312 315 F C 0.080 175.882 175.800 0.004 0.000 1.113 315 F CA -1.544 56.346 58.000 -0.182 0.000 0.951 315 F CB 1.419 40.022 39.000 -0.661 0.000 1.344 315 F HN 0.494 nan 8.300 nan 0.000 0.462 316 L N 1.435 122.688 121.223 0.050 0.000 2.472 316 L HA 0.231 4.568 4.340 -0.006 0.000 0.273 316 L C -0.641 176.371 176.870 0.237 0.000 1.254 316 L CA 0.236 55.032 54.840 -0.074 0.000 0.823 316 L CB 0.087 41.787 42.059 -0.598 0.000 1.096 316 L HN 0.607 nan 8.230 nan 0.000 0.521 317 F N -1.119 119.007 119.950 0.294 0.000 2.668 317 F HA 0.714 5.237 4.527 -0.007 0.000 0.309 317 F C -1.092 174.856 175.800 0.246 0.000 1.117 317 F CA -1.244 56.965 58.000 0.348 0.000 0.951 317 F CB 1.042 40.211 39.000 0.282 0.000 1.323 317 F HN 0.043 nan 8.300 nan 0.000 0.451 318 I N 2.315 123.043 120.570 0.263 0.000 2.389 318 I HA 0.446 4.612 4.170 -0.006 0.000 0.288 318 I C -0.850 175.370 176.117 0.173 0.000 0.999 318 I CA -0.628 60.623 61.300 -0.082 0.000 1.129 318 I CB 1.571 39.282 38.000 -0.482 0.000 1.288 318 I HN 0.697 nan 8.210 nan 0.000 0.444 319 c N 5.032 123.778 118.600 0.243 0.000 2.364 319 c HA 0.520 5.087 4.570 -0.006 0.000 0.356 319 c C 0.260 174.537 174.090 0.312 0.000 1.201 319 c CA -0.585 55.927 56.329 0.305 0.000 2.227 319 c CB 1.071 43.805 42.510 0.375 0.000 2.387 319 c HN 0.701 nan 8.230 nan 0.000 0.546 320 K N 2.124 122.670 120.400 0.243 0.000 2.482 320 K HA 0.637 4.953 4.320 -0.006 0.000 0.251 320 K C -0.929 175.709 176.600 0.064 0.000 0.936 320 K CA -0.404 55.906 56.287 0.039 0.000 0.791 320 K CB 1.170 33.606 32.500 -0.107 0.000 1.213 320 K HN 0.968 nan 8.250 nan 0.000 0.428 321 R N 2.760 123.261 120.500 0.001 0.000 2.651 321 R HA 0.531 4.868 4.340 -0.006 0.000 0.278 321 R C -3.033 173.232 176.300 -0.060 0.000 1.010 321 R CA -2.033 54.033 56.100 -0.057 0.000 0.896 321 R CB 1.620 31.814 30.300 -0.177 0.000 1.211 321 R HN 0.274 nan 8.270 nan 0.000 0.456 322 P HA -0.055 nan 4.420 nan 0.000 0.269 322 P C -1.339 175.992 177.300 0.053 0.000 1.209 322 P CA -0.099 62.993 63.100 -0.013 0.000 0.776 322 P CB 0.218 31.918 31.700 -0.001 0.000 0.876 323 Y N 3.612 123.884 120.300 -0.046 0.000 2.537 323 Y HA 0.244 4.790 4.550 -0.006 0.000 0.339 323 Y C 0.478 176.396 175.900 0.029 0.000 1.066 323 Y CA -0.024 58.096 58.100 0.033 0.000 1.357 323 Y CB 0.086 38.538 38.460 -0.014 0.000 1.175 323 Y HN 0.144 nan 8.280 nan 0.000 0.525 324 V N 0.000 119.935 119.914 0.036 0.000 2.409 324 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 324 V CA 0.000 62.339 62.300 0.065 0.000 1.235 324 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 324 V HN 0.000 nan 8.190 nan 0.000 0.556