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 3p5h_1_B 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 0.000 176.207 176.000 0.344 0.000 1.003 197 Q CA 0.000 56.083 55.803 0.466 0.000 1.022 197 Q CB 0.000 28.945 28.738 0.345 0.000 1.108 198 G N 0.531 109.518 108.800 0.311 0.000 2.137 198 G HA2 -0.232 3.730 3.960 0.002 0.000 0.237 198 G HA3 -0.232 3.730 3.960 0.002 0.000 0.237 198 G C -0.696 174.367 174.900 0.272 0.000 1.002 198 G CA 0.509 45.738 45.100 0.214 0.000 0.702 198 G HN 0.186 nan 8.290 nan 0.000 0.515 199 W N 0.901 122.392 121.300 0.320 0.000 2.210 199 W HA 0.536 5.197 4.660 0.001 0.000 0.330 199 W C 0.957 177.785 176.519 0.514 0.000 1.334 199 W CA 0.023 57.630 57.345 0.436 0.000 1.227 199 W CB 0.583 30.244 29.460 0.337 0.000 1.178 199 W HN 0.079 nan 8.180 nan 0.000 0.560 200 K N 3.269 124.146 120.400 0.794 0.000 2.206 200 K HA 0.288 4.610 4.320 0.002 0.000 0.264 200 K C -1.205 175.819 176.600 0.708 0.000 0.967 200 K CA -1.164 55.519 56.287 0.660 0.000 0.844 200 K CB 1.636 34.457 32.500 0.534 0.000 1.099 200 K HN 0.339 nan 8.250 nan 0.000 0.441 201 Y N 2.961 123.437 120.300 0.293 0.000 2.323 201 Y HA 0.470 5.021 4.550 0.002 0.000 0.331 201 Y C -1.290 174.597 175.900 -0.022 0.000 1.092 201 Y CA -0.999 57.034 58.100 -0.112 0.000 1.150 201 Y CB 0.699 38.924 38.460 -0.392 0.000 1.200 201 Y HN 0.562 nan 8.280 nan 0.000 0.472 202 F N 6.117 125.402 119.950 -1.108 0.000 2.722 202 F HA 0.305 4.833 4.527 0.002 0.000 0.336 202 F C -0.628 174.621 175.800 -0.919 0.000 1.216 202 F CA -1.339 56.039 58.000 -1.037 0.000 1.065 202 F CB 0.972 39.135 39.000 -1.394 0.000 1.325 202 F HN 0.646 nan 8.300 nan 0.000 0.524 203 K N 4.858 124.416 120.400 -1.404 0.000 3.278 203 K HA -0.185 4.136 4.320 0.002 0.000 0.270 203 K C 0.865 177.121 176.600 -0.573 0.000 0.955 203 K CA 1.097 56.807 56.287 -0.960 0.000 0.723 203 K CB -1.536 30.276 32.500 -1.147 0.000 1.382 203 K HN 1.574 nan 8.250 nan 0.000 0.461 204 G N -0.779 107.699 108.800 -0.537 0.000 2.176 204 G HA2 -0.265 3.696 3.960 0.002 0.000 0.253 204 G HA3 -0.265 3.696 3.960 0.002 0.000 0.253 204 G C -0.172 174.699 174.900 -0.048 0.000 0.979 204 G CA 0.222 45.280 45.100 -0.070 0.000 0.641 204 G HN 0.433 nan 8.290 nan 0.000 0.530 205 N N -0.650 117.872 118.700 -0.296 0.000 2.265 205 N HA 0.714 5.456 4.740 0.002 0.000 0.300 205 N C -1.304 174.061 175.510 -0.242 0.000 1.148 205 N CA -0.388 52.544 53.050 -0.196 0.000 0.772 205 N CB 1.431 39.749 38.487 -0.283 0.000 1.434 205 N HN -0.003 nan 8.380 nan 0.000 0.481 206 F N 1.120 121.092 119.950 0.037 0.000 2.450 206 F HA 0.458 4.987 4.527 0.003 0.000 0.332 206 F C -0.362 175.642 175.800 0.339 0.000 1.093 206 F CA -0.419 57.772 58.000 0.318 0.000 1.003 206 F CB 1.000 40.178 39.000 0.297 0.000 1.151 206 F HN 0.310 nan 8.300 nan 0.000 0.474 207 Y N 1.741 122.559 120.300 0.864 0.000 2.425 207 Y HA 0.397 4.949 4.550 0.003 0.000 0.344 207 Y C -1.194 174.917 175.900 0.352 0.000 0.969 207 Y CA -1.201 57.257 58.100 0.597 0.000 1.052 207 Y CB 1.733 40.496 38.460 0.505 0.000 1.215 207 Y HN 0.477 nan 8.280 nan 0.000 0.451 208 Y N 3.622 123.816 120.300 -0.177 0.000 2.328 208 Y HA 0.526 5.078 4.550 0.003 0.000 0.333 208 Y C -1.669 174.026 175.900 -0.341 0.000 0.958 208 Y CA -1.713 56.030 58.100 -0.594 0.000 1.167 208 Y CB 0.485 38.111 38.460 -1.390 0.000 1.151 208 Y HN 0.532 nan 8.280 nan 0.000 0.470 209 F N 5.159 124.669 119.950 -0.734 0.000 2.371 209 F HA 0.274 4.803 4.527 0.003 0.000 0.363 209 F C 0.828 176.118 175.800 -0.851 0.000 1.122 209 F CA -0.664 56.953 58.000 -0.637 0.000 1.129 209 F CB 0.930 39.613 39.000 -0.527 0.000 1.173 209 F HN 0.553 nan 8.300 nan 0.000 0.489 210 S N 3.993 119.285 115.700 -0.680 0.000 2.584 210 S HA 0.256 4.728 4.470 0.002 0.000 0.270 210 S C 0.594 174.949 174.600 -0.408 0.000 1.346 210 S CA -0.590 57.120 58.200 -0.816 0.000 1.018 210 S CB 0.904 63.153 63.200 -1.586 0.000 0.899 210 S HN 0.726 nan 8.310 nan 0.000 0.542 211 L N 0.854 121.894 121.223 -0.306 0.000 2.590 211 L HA 0.452 4.794 4.340 0.002 0.000 0.227 211 L C 0.024 176.821 176.870 -0.122 0.000 1.099 211 L CA 0.165 54.908 54.840 -0.162 0.000 0.872 211 L CB -0.058 41.942 42.059 -0.097 0.000 1.088 211 L HN 0.591 nan 8.230 nan 0.000 0.479 212 I N 1.266 121.754 120.570 -0.137 0.000 2.474 212 I HA 0.339 4.511 4.170 0.002 0.000 0.294 212 I C -2.385 173.746 176.117 0.023 0.000 1.005 212 I CA -1.972 59.302 61.300 -0.043 0.000 1.113 212 I CB 2.629 40.626 38.000 -0.004 0.000 1.289 212 I HN -0.243 nan 8.210 nan 0.000 0.436 213 P HA 0.423 nan 4.420 nan 0.000 0.286 213 P C -1.414 176.013 177.300 0.211 0.000 1.261 213 P CA -0.591 62.600 63.100 0.152 0.000 0.821 213 P CB 1.533 33.258 31.700 0.041 0.000 1.013 214 K N -0.245 120.349 120.400 0.323 0.000 2.522 214 K HA 0.438 4.759 4.320 0.002 0.000 0.275 214 K C -0.021 176.782 176.600 0.338 0.000 1.006 214 K CA -0.707 55.710 56.287 0.217 0.000 0.890 214 K CB 1.539 34.065 32.500 0.045 0.000 1.475 214 K HN 0.450 nan 8.250 nan 0.000 0.441 215 T N -2.338 112.355 114.554 0.230 0.000 2.802 215 T HA -0.019 4.333 4.350 0.002 0.000 0.305 215 T C 0.955 175.690 174.700 0.059 0.000 1.053 215 T CA -0.270 62.004 62.100 0.290 0.000 1.058 215 T CB 0.439 69.422 68.868 0.192 0.000 0.988 215 T HN 0.769 nan 8.240 nan 0.000 0.539 216 W N 0.712 121.715 121.300 -0.495 0.000 2.317 216 W HA -0.218 4.443 4.660 0.002 0.000 0.318 216 W C 2.166 178.465 176.519 -0.366 0.000 1.227 216 W CA 1.506 58.268 57.345 -0.972 0.000 1.269 216 W CB -0.568 28.183 29.460 -1.182 0.000 1.155 216 W HN 0.841 nan 8.180 nan 0.000 0.484 217 Y N 0.695 121.035 120.300 0.067 0.000 2.220 217 Y HA -0.148 4.403 4.550 0.001 0.000 0.291 217 Y C 2.609 178.421 175.900 -0.147 0.000 1.129 217 Y CA 2.253 60.366 58.100 0.022 0.000 1.161 217 Y CB -0.846 37.717 38.460 0.173 0.000 0.997 217 Y HN -0.166 nan 8.280 nan 0.000 0.522 218 S N 0.168 115.762 115.700 -0.175 0.000 2.399 218 S HA -0.177 4.294 4.470 0.002 0.000 0.231 218 S C 2.245 176.605 174.600 -0.401 0.000 1.022 218 S CA 0.911 58.961 58.200 -0.249 0.000 0.983 218 S CB -0.670 62.490 63.200 -0.068 0.000 0.803 218 S HN 0.617 nan 8.310 nan 0.000 0.480 219 A N 1.601 124.083 122.820 -0.563 0.000 1.873 219 A HA -0.136 4.185 4.320 0.002 0.000 0.215 219 A C 2.038 179.152 177.584 -0.783 0.000 1.186 219 A CA 1.895 53.302 52.037 -1.050 0.000 0.616 219 A CB -0.706 17.644 19.000 -1.083 0.000 0.823 219 A HN 0.468 nan 8.150 nan 0.000 0.442 220 E N 0.247 119.992 120.200 -0.758 0.000 2.085 220 E HA -0.233 4.118 4.350 0.002 0.000 0.194 220 E C 2.085 178.428 176.600 -0.429 0.000 0.994 220 E CA 1.995 58.033 56.400 -0.603 0.000 0.801 220 E CB -0.422 28.819 29.700 -0.766 0.000 0.743 220 E HN 0.701 nan 8.360 nan 0.000 0.453 221 Q N -1.001 118.471 119.800 -0.546 0.000 2.124 221 Q HA -0.163 4.179 4.340 0.002 0.000 0.202 221 Q C 2.089 177.963 176.000 -0.209 0.000 0.977 221 Q CA 1.523 57.090 55.803 -0.393 0.000 0.850 221 Q CB -0.317 28.154 28.738 -0.444 0.000 0.901 221 Q HN 0.412 nan 8.270 nan 0.000 0.429 222 F N 0.433 120.193 119.950 -0.317 0.000 2.102 222 F HA -0.267 4.261 4.527 0.002 0.000 0.298 222 F C 2.225 177.956 175.800 -0.116 0.000 1.105 222 F CA 1.226 59.117 58.000 -0.181 0.000 1.239 222 F CB -0.263 38.642 39.000 -0.157 0.000 0.991 222 F HN 0.069 nan 8.300 nan 0.000 0.474 223 c N -0.282 118.378 118.600 0.100 0.000 2.413 223 c HA -0.168 4.403 4.570 0.002 0.000 0.276 223 c C 2.812 176.830 174.090 -0.120 0.000 1.236 223 c CA 1.116 57.492 56.329 0.079 0.000 1.735 223 c CB -1.243 41.320 42.510 0.089 0.000 2.031 223 c HN 0.425 nan 8.230 nan 0.000 0.474 224 V N 1.912 121.707 119.914 -0.198 0.000 2.490 224 V HA -0.181 3.940 4.120 0.002 0.000 0.250 224 V C 2.577 178.541 176.094 -0.216 0.000 1.061 224 V CA 2.427 64.579 62.300 -0.246 0.000 1.064 224 V CB -0.839 30.863 31.823 -0.202 0.000 0.670 224 V HN 0.789 nan 8.190 nan 0.000 0.461 225 S N 0.104 115.659 115.700 -0.242 0.000 2.507 225 S HA -0.085 4.387 4.470 0.002 0.000 0.235 225 S C 1.474 175.910 174.600 -0.273 0.000 0.988 225 S CA 0.576 58.623 58.200 -0.255 0.000 0.944 225 S CB -0.162 62.858 63.200 -0.299 0.000 0.762 225 S HN 0.516 nan 8.310 nan 0.000 0.526 226 R N 1.398 121.740 120.500 -0.265 0.000 2.633 226 R HA 0.312 4.653 4.340 0.002 0.000 0.348 226 R C 0.018 176.233 176.300 -0.143 0.000 1.100 226 R CA -0.005 55.989 56.100 -0.178 0.000 1.068 226 R CB -1.370 28.880 30.300 -0.083 0.000 1.351 226 R HN 0.461 nan 8.270 nan 0.000 0.575 227 N N 1.061 119.658 118.700 -0.172 0.000 2.740 227 N HA -0.203 4.538 4.740 0.002 0.000 0.248 227 N C -1.002 174.405 175.510 -0.172 0.000 1.062 227 N CA 0.974 53.917 53.050 -0.179 0.000 0.704 227 N CB -0.725 37.652 38.487 -0.182 0.000 0.968 227 N HN 0.531 nan 8.380 nan 0.000 0.547 228 S N -1.862 113.733 115.700 -0.175 0.000 2.819 228 S HA 0.706 5.178 4.470 0.002 0.000 0.299 228 S C -1.014 173.416 174.600 -0.283 0.000 1.192 228 S CA -0.948 57.197 58.200 -0.091 0.000 0.847 228 S CB 2.425 65.745 63.200 0.200 0.000 1.224 228 S HN 0.216 nan 8.310 nan 0.000 0.537 229 H N -0.607 118.516 119.070 0.088 0.000 2.980 229 H HA 0.473 5.030 4.556 0.003 0.000 0.367 229 H C -0.754 174.618 175.328 0.072 0.000 1.206 229 H CA -0.691 55.388 56.048 0.052 0.000 1.126 229 H CB 1.357 31.153 29.762 0.057 0.000 1.838 229 H HN 0.564 nan 8.280 nan 0.000 0.552 230 L N 1.325 122.637 121.223 0.149 0.000 2.559 230 L HA -0.058 4.283 4.340 0.002 0.000 0.282 230 L C 1.253 178.232 176.870 0.181 0.000 1.232 230 L CA 0.674 55.589 54.840 0.124 0.000 0.885 230 L CB 0.155 42.191 42.059 -0.038 0.000 1.131 230 L HN 0.502 nan 8.230 nan 0.000 0.498 231 T N 2.383 117.032 114.554 0.158 0.000 2.916 231 T HA 0.158 4.509 4.350 0.002 0.000 0.303 231 T C 0.417 175.092 174.700 -0.041 0.000 1.025 231 T CA -0.639 61.517 62.100 0.094 0.000 1.142 231 T CB 0.356 69.317 68.868 0.155 0.000 0.947 231 T HN 0.753 nan 8.240 nan 0.000 0.544 232 S N 3.185 118.703 115.700 -0.303 0.000 2.669 232 S HA 0.661 5.133 4.470 0.002 0.000 0.270 232 S C -0.529 173.574 174.600 -0.830 0.000 1.225 232 S CA -0.850 56.669 58.200 -1.136 0.000 0.991 232 S CB 1.273 63.779 63.200 -1.158 0.000 0.987 232 S HN 0.555 nan 8.310 nan 0.000 0.552 233 V N 1.432 120.700 119.914 -1.077 0.000 2.482 233 V HA 0.505 4.626 4.120 0.002 0.000 0.295 233 V C 0.527 176.611 176.094 -0.016 0.000 1.026 233 V CA -0.210 61.955 62.300 -0.225 0.000 0.856 233 V CB 1.311 33.242 31.823 0.179 0.000 1.001 233 V HN 1.187 nan 8.190 nan 0.000 0.424 234 T N -1.030 113.535 114.554 0.019 0.000 3.091 234 T HA 0.385 4.736 4.350 0.002 0.000 0.277 234 T C 0.272 175.079 174.700 0.178 0.000 0.996 234 T CA 0.332 62.499 62.100 0.112 0.000 0.897 234 T CB 0.209 69.093 68.868 0.026 0.000 1.109 234 T HN 0.918 nan 8.240 nan 0.000 0.534 235 S N -0.689 115.126 115.700 0.191 0.000 2.567 235 S HA 0.420 4.892 4.470 0.002 0.000 0.270 235 S C 0.438 175.180 174.600 0.237 0.000 1.152 235 S CA -0.595 57.742 58.200 0.227 0.000 0.835 235 S CB 1.702 64.990 63.200 0.146 0.000 1.115 235 S HN 0.097 nan 8.310 nan 0.000 0.459 236 E N 1.210 121.605 120.200 0.325 0.000 2.085 236 E HA -0.176 4.176 4.350 0.002 0.000 0.194 236 E C 1.909 178.580 176.600 0.119 0.000 0.994 236 E CA 1.945 58.513 56.400 0.281 0.000 0.801 236 E CB -0.263 29.587 29.700 0.250 0.000 0.743 236 E HN 0.767 nan 8.360 nan 0.000 0.453 237 S N 0.169 115.950 115.700 0.135 0.000 2.382 237 S HA -0.237 4.235 4.470 0.002 0.000 0.228 237 S C 2.019 176.680 174.600 0.101 0.000 1.027 237 S CA 1.464 59.756 58.200 0.154 0.000 0.991 237 S CB -0.269 63.083 63.200 0.252 0.000 0.823 237 S HN 0.394 nan 8.310 nan 0.000 0.469 238 E N 0.847 121.128 120.200 0.135 0.000 2.072 238 E HA -0.209 4.142 4.350 0.002 0.000 0.190 238 E C 2.308 178.850 176.600 -0.096 0.000 0.982 238 E CA 1.103 57.537 56.400 0.057 0.000 0.803 238 E CB -0.241 29.551 29.700 0.153 0.000 0.755 238 E HN 0.643 nan 8.360 nan 0.000 0.453 239 Q N 1.208 120.907 119.800 -0.168 0.000 2.096 239 Q HA -0.248 4.094 4.340 0.002 0.000 0.204 239 Q C 1.913 177.838 176.000 -0.124 0.000 0.982 239 Q CA 2.254 57.916 55.803 -0.236 0.000 0.850 239 Q CB -0.159 28.198 28.738 -0.634 0.000 0.901 239 Q HN 0.381 nan 8.270 nan 0.000 0.422 240 E N -1.050 119.056 120.200 -0.156 0.000 2.051 240 E HA -0.217 4.135 4.350 0.002 0.000 0.192 240 E C 1.774 178.022 176.600 -0.587 0.000 0.991 240 E CA 1.168 57.328 56.400 -0.400 0.000 0.799 240 E CB -0.411 29.162 29.700 -0.213 0.000 0.748 240 E HN 0.494 nan 8.360 nan 0.000 0.449 241 F N 1.391 120.968 119.950 -0.621 0.000 2.120 241 F HA -0.210 4.318 4.527 0.002 0.000 0.300 241 F C 1.824 177.282 175.800 -0.571 0.000 1.095 241 F CA 1.579 59.124 58.000 -0.760 0.000 1.249 241 F CB -0.201 37.980 39.000 -1.365 0.000 0.995 241 F HN 0.020 nan 8.300 nan 0.000 0.480 242 L N -0.599 120.325 121.223 -0.499 0.000 2.027 242 L HA -0.213 4.128 4.340 0.002 0.000 0.206 242 L C 2.620 179.340 176.870 -0.250 0.000 1.074 242 L CA 1.692 56.315 54.840 -0.362 0.000 0.745 242 L CB -1.305 40.682 42.059 -0.120 0.000 0.898 242 L HN 0.421 nan 8.230 nan 0.000 0.433 243 Y N 0.211 120.395 120.300 -0.194 0.000 2.314 243 Y HA -0.085 4.466 4.550 0.002 0.000 0.293 243 Y C 2.234 178.030 175.900 -0.174 0.000 1.129 243 Y CA 0.660 58.683 58.100 -0.129 0.000 1.201 243 Y CB -0.729 37.681 38.460 -0.084 0.000 0.999 243 Y HN -0.050 nan 8.280 nan 0.000 0.541 244 K N 0.129 120.123 120.400 -0.676 0.000 2.057 244 K HA -0.081 4.240 4.320 0.002 0.000 0.206 244 K C 1.971 178.317 176.600 -0.423 0.000 1.050 244 K CA 1.864 57.851 56.287 -0.500 0.000 0.935 244 K CB -0.380 31.763 32.500 -0.596 0.000 0.715 244 K HN 0.344 nan 8.250 nan 0.000 0.439 245 T N 1.226 115.401 114.554 -0.632 0.000 2.867 245 T HA -0.083 4.268 4.350 0.002 0.000 0.268 245 T C 1.960 176.272 174.700 -0.647 0.000 1.057 245 T CA 1.125 62.740 62.100 -0.809 0.000 1.136 245 T CB -0.163 67.875 68.868 -1.384 0.000 0.874 245 T HN 0.291 nan 8.240 nan 0.000 0.466 246 A N 0.956 123.572 122.820 -0.340 0.000 2.019 246 A HA 0.305 4.627 4.320 0.002 0.000 0.219 246 A C 2.121 179.754 177.584 0.081 0.000 1.164 246 A CA 1.315 53.333 52.037 -0.032 0.000 0.644 246 A CB -1.248 17.841 19.000 0.149 0.000 0.805 246 A HN 0.822 nan 8.150 nan 0.000 0.449 247 G N -2.216 106.565 108.800 -0.030 0.000 2.283 247 G HA2 0.127 4.088 3.960 0.002 0.000 0.280 247 G HA3 0.127 4.088 3.960 0.002 0.000 0.280 247 G C 1.480 176.396 174.900 0.026 0.000 1.029 247 G CA 0.997 46.084 45.100 -0.022 0.000 0.840 247 G HN 2.132 nan 8.290 nan 0.000 0.505 248 G N -2.215 106.621 108.800 0.059 0.000 2.176 248 G HA2 -0.199 3.762 3.960 0.002 0.000 0.253 248 G HA3 -0.199 3.762 3.960 0.002 0.000 0.253 248 G C 0.410 175.328 174.900 0.031 0.000 0.979 248 G CA 0.568 45.691 45.100 0.039 0.000 0.641 248 G HN 1.335 nan 8.290 nan 0.000 0.530 249 L N 0.632 121.893 121.223 0.064 0.000 2.360 249 L HA 0.637 4.978 4.340 0.002 0.000 0.271 249 L C 0.922 177.768 176.870 -0.039 0.000 1.057 249 L CA -1.193 53.631 54.840 -0.026 0.000 0.803 249 L CB 1.333 43.325 42.059 -0.113 0.000 1.207 249 L HN 0.007 nan 8.230 nan 0.000 0.445 250 I N 1.567 122.027 120.570 -0.182 0.000 2.371 250 I HA 0.211 4.383 4.170 0.002 0.000 0.290 250 I C -0.999 174.881 176.117 -0.396 0.000 1.028 250 I CA -0.122 61.022 61.300 -0.259 0.000 1.345 250 I CB 0.394 38.149 38.000 -0.408 0.000 1.407 250 I HN 0.372 nan 8.210 nan 0.000 0.501 251 Y N 3.967 124.151 120.300 -0.194 0.000 2.376 251 Y HA 0.288 4.839 4.550 0.002 0.000 0.340 251 Y C -0.372 175.504 175.900 -0.039 0.000 0.965 251 Y CA -0.734 57.318 58.100 -0.080 0.000 1.078 251 Y CB 1.313 39.762 38.460 -0.018 0.000 1.193 251 Y HN 0.496 nan 8.280 nan 0.000 0.452 252 W N 5.840 127.292 121.300 0.254 0.000 2.257 252 W HA 0.297 4.958 4.660 0.003 0.000 0.337 252 W C 0.295 176.953 176.519 0.232 0.000 1.321 252 W CA -0.202 57.309 57.345 0.277 0.000 1.267 252 W CB 0.338 30.004 29.460 0.344 0.000 1.187 252 W HN 0.383 nan 8.180 nan 0.000 0.565 253 I N -0.341 120.553 120.570 0.540 0.000 3.436 253 I HA 0.745 4.916 4.170 0.002 0.000 0.300 253 I C 1.145 177.564 176.117 0.505 0.000 1.131 253 I CA -1.235 60.283 61.300 0.364 0.000 1.001 253 I CB 1.224 39.340 38.000 0.193 0.000 1.305 253 I HN 0.470 nan 8.210 nan 0.000 0.494 254 G N 1.764 110.864 108.800 0.499 0.000 3.155 254 G HA2 0.221 4.182 3.960 0.002 0.000 0.213 254 G HA3 0.221 4.182 3.960 0.002 0.000 0.213 254 G C 0.419 175.779 174.900 0.767 0.000 1.196 254 G CA -0.220 45.271 45.100 0.651 0.000 0.846 254 G HN 0.373 nan 8.290 nan 0.000 0.516 255 L N 1.106 122.634 121.223 0.510 0.000 2.418 255 L HA 0.423 4.764 4.340 0.002 0.000 0.274 255 L C 0.495 177.514 176.870 0.248 0.000 1.135 255 L CA 0.142 55.060 54.840 0.130 0.000 0.870 255 L CB 1.221 43.137 42.059 -0.238 0.000 1.154 255 L HN 0.028 nan 8.230 nan 0.000 0.462 256 T N 2.836 117.479 114.554 0.148 0.000 2.840 256 T HA 0.305 4.657 4.350 0.002 0.000 0.317 256 T C -0.864 173.617 174.700 -0.364 0.000 1.401 256 T CA -0.866 61.111 62.100 -0.205 0.000 1.028 256 T CB 1.324 69.805 68.868 -0.645 0.000 1.317 256 T HN 0.446 nan 8.240 nan 0.000 0.495 257 K N 1.425 121.430 120.400 -0.658 0.000 2.237 257 K HA 0.723 5.045 4.320 0.002 0.000 0.270 257 K C -0.442 175.903 176.600 -0.424 0.000 1.015 257 K CA -0.514 55.346 56.287 -0.712 0.000 0.949 257 K CB 1.159 33.175 32.500 -0.808 0.000 0.976 257 K HN 0.653 nan 8.250 nan 0.000 0.472 258 A N 1.226 123.836 122.820 -0.351 0.000 2.539 258 A HA 0.799 5.121 4.320 0.002 0.000 0.296 258 A C -0.433 177.032 177.584 -0.198 0.000 1.073 258 A CA -0.161 51.743 52.037 -0.222 0.000 0.700 258 A CB 1.574 20.491 19.000 -0.137 0.000 1.296 258 A HN 0.812 nan 8.150 nan 0.000 0.405 259 G N -0.081 108.630 108.800 -0.148 0.000 2.787 259 G HA2 -0.039 3.922 3.960 0.002 0.000 0.685 259 G HA3 -0.039 3.922 3.960 0.002 0.000 0.685 259 G C 0.616 175.429 174.900 -0.144 0.000 1.437 259 G CA 0.068 45.095 45.100 -0.122 0.000 0.872 259 G HN 1.149 nan 8.290 nan 0.000 0.566 260 M N 0.195 119.728 119.600 -0.112 0.000 2.202 260 M HA -0.086 4.395 4.480 0.002 0.000 0.262 260 M C 2.200 178.423 176.300 -0.129 0.000 1.063 260 M CA 2.250 57.482 55.300 -0.113 0.000 1.097 260 M CB -0.333 32.218 32.600 -0.082 0.000 1.382 260 M HN 0.725 nan 8.290 nan 0.000 0.413 261 E N -0.125 120.002 120.200 -0.123 0.000 2.435 261 E HA 0.051 4.402 4.350 0.002 0.000 0.195 261 E C 1.122 177.618 176.600 -0.172 0.000 1.029 261 E CA 0.466 56.794 56.400 -0.120 0.000 0.865 261 E CB 0.039 29.688 29.700 -0.086 0.000 0.833 261 E HN 0.690 nan 8.360 nan 0.000 0.510 262 G N 2.835 111.493 108.800 -0.237 0.000 2.198 262 G HA2 -0.209 3.753 3.960 0.002 0.000 0.257 262 G HA3 -0.209 3.753 3.960 0.002 0.000 0.257 262 G C -0.362 174.274 174.900 -0.440 0.000 1.042 262 G CA 0.203 45.087 45.100 -0.360 0.000 0.791 262 G HN 0.160 nan 8.290 nan 0.000 0.502 263 D N -0.720 119.486 120.400 -0.323 0.000 2.362 263 D HA 0.329 4.971 4.640 0.002 0.000 0.242 263 D C 0.870 176.888 176.300 -0.469 0.000 1.132 263 D CA -0.021 53.806 54.000 -0.288 0.000 0.907 263 D CB 0.476 41.205 40.800 -0.118 0.000 1.195 263 D HN 0.310 nan 8.370 nan 0.000 0.429 264 W N 0.956 122.004 121.300 -0.420 0.000 2.170 264 W HA 0.234 4.896 4.660 0.002 0.000 0.336 264 W C 0.954 176.905 176.519 -0.946 0.000 1.283 264 W CA -0.073 56.835 57.345 -0.728 0.000 1.224 264 W CB 0.562 29.470 29.460 -0.920 0.000 1.132 264 W HN 0.214 nan 8.180 nan 0.000 0.571 265 S N 1.013 116.426 115.700 -0.479 0.000 2.638 265 S HA 0.622 5.093 4.470 0.002 0.000 0.274 265 S C -1.689 172.808 174.600 -0.172 0.000 1.157 265 S CA -1.285 56.762 58.200 -0.255 0.000 0.826 265 S CB 1.081 64.235 63.200 -0.078 0.000 1.139 265 S HN 0.468 nan 8.310 nan 0.000 0.474 266 W N 0.720 122.172 121.300 0.253 0.000 2.478 266 W HA 0.568 5.229 4.660 0.002 0.000 0.318 266 W C 1.261 177.874 176.519 0.157 0.000 1.062 266 W CA -0.894 56.590 57.345 0.232 0.000 1.210 266 W CB 1.842 31.441 29.460 0.231 0.000 1.325 266 W HN 0.611 nan 8.180 nan 0.000 0.496 267 V N 3.133 123.327 119.914 0.467 0.000 2.759 267 V HA -0.253 3.868 4.120 0.002 0.000 0.256 267 V C 1.660 177.738 176.094 -0.027 0.000 1.080 267 V CA 2.521 64.993 62.300 0.286 0.000 1.101 267 V CB -0.389 31.691 31.823 0.428 0.000 0.698 267 V HN 0.710 nan 8.190 nan 0.000 0.477 268 D N -1.695 118.677 120.400 -0.047 0.000 2.352 268 D HA -0.053 4.589 4.640 0.002 0.000 0.232 268 D C 0.756 176.989 176.300 -0.111 0.000 1.055 268 D CA 0.755 54.547 54.000 -0.346 0.000 0.891 268 D CB -0.273 40.457 40.800 -0.117 0.000 0.897 268 D HN 0.515 nan 8.370 nan 0.000 0.529 269 D N -1.227 119.204 120.400 0.053 0.000 3.028 269 D HA -0.147 4.495 4.640 0.002 0.000 0.207 269 D C -0.567 175.832 176.300 0.166 0.000 1.100 269 D CA 1.072 55.138 54.000 0.110 0.000 0.995 269 D CB -2.190 38.640 40.800 0.049 0.000 1.108 269 D HN 0.288 nan 8.370 nan 0.000 0.421 270 T N 2.374 117.045 114.554 0.196 0.000 2.871 270 T HA 0.226 4.578 4.350 0.002 0.000 0.296 270 T C -2.211 172.727 174.700 0.396 0.000 0.998 270 T CA -0.430 61.803 62.100 0.221 0.000 1.162 270 T CB 0.914 69.835 68.868 0.088 0.000 0.947 270 T HN -0.049 nan 8.240 nan 0.000 0.536 271 P HA 0.095 nan 4.420 nan 0.000 0.264 271 P C -0.531 177.039 177.300 0.450 0.000 1.193 271 P CA -0.263 63.024 63.100 0.312 0.000 0.763 271 P CB 0.202 32.026 31.700 0.205 0.000 0.810 272 F N 3.889 124.011 119.950 0.286 0.000 2.445 272 F HA 0.232 4.760 4.527 0.003 0.000 0.359 272 F C 0.676 176.626 175.800 0.250 0.000 1.101 272 F CA -0.315 57.841 58.000 0.261 0.000 1.177 272 F CB 0.344 39.346 39.000 0.003 0.000 1.110 272 F HN 0.176 nan 8.300 nan 0.000 0.522 273 N N 6.520 125.129 118.700 -0.152 0.000 2.500 273 N HA 0.064 4.805 4.740 0.002 0.000 0.236 273 N C 0.754 176.185 175.510 -0.131 0.000 1.022 273 N CA -0.024 53.003 53.050 -0.038 0.000 0.935 273 N CB 1.024 39.524 38.487 0.022 0.000 1.147 273 N HN 0.867 nan 8.380 nan 0.000 0.512 274 K N 2.614 123.100 120.400 0.144 0.000 2.057 274 K HA -0.047 4.275 4.320 0.002 0.000 0.206 274 K C 1.301 178.001 176.600 0.166 0.000 1.050 274 K CA 1.007 57.477 56.287 0.304 0.000 0.935 274 K CB 0.208 32.945 32.500 0.394 0.000 0.715 274 K HN 0.283 nan 8.250 nan 0.000 0.439 275 V N 1.610 121.584 119.914 0.100 0.000 2.255 275 V HA -0.260 3.862 4.120 0.002 0.000 0.247 275 V C 2.300 178.389 176.094 -0.008 0.000 1.051 275 V CA 1.764 64.094 62.300 0.050 0.000 1.018 275 V CB -0.401 31.445 31.823 0.039 0.000 0.641 275 V HN 0.443 nan 8.190 nan 0.000 0.445 276 Q N -0.744 119.039 119.800 -0.029 0.000 2.432 276 Q HA 0.035 4.376 4.340 0.002 0.000 0.205 276 Q C 2.234 178.101 176.000 -0.222 0.000 0.945 276 Q CA 0.843 56.588 55.803 -0.097 0.000 0.924 276 Q CB 0.141 28.863 28.738 -0.026 0.000 1.016 276 Q HN 0.597 nan 8.270 nan 0.000 0.503 277 S N 0.399 116.030 115.700 -0.115 0.000 2.517 277 S HA 0.147 4.619 4.470 0.002 0.000 0.214 277 S C 1.850 176.395 174.600 -0.090 0.000 0.991 277 S CA 0.414 58.571 58.200 -0.073 0.000 0.906 277 S CB 0.297 63.577 63.200 0.132 0.000 0.789 277 S HN 0.412 nan 8.310 nan 0.000 0.513 278 A N 3.039 125.866 122.820 0.011 0.000 1.978 278 A HA -0.204 4.117 4.320 0.002 0.000 0.220 278 A C 2.067 179.646 177.584 -0.010 0.000 1.170 278 A CA 1.545 53.667 52.037 0.142 0.000 0.636 278 A CB -0.563 18.483 19.000 0.076 0.000 0.810 278 A HN 0.656 nan 8.150 nan 0.000 0.448 279 R N -2.063 118.253 120.500 -0.307 0.000 2.285 279 R HA 0.003 4.344 4.340 0.002 0.000 0.213 279 R C 0.760 176.843 176.300 -0.361 0.000 1.068 279 R CA 1.226 57.112 56.100 -0.356 0.000 1.004 279 R CB -0.432 29.578 30.300 -0.485 0.000 0.873 279 R HN 0.403 nan 8.270 nan 0.000 0.467 280 F N -0.437 119.236 119.950 -0.461 0.000 2.746 280 F HA 0.273 4.801 4.527 0.003 0.000 0.297 280 F C 0.267 175.455 175.800 -1.021 0.000 1.113 280 F CA -1.436 55.968 58.000 -0.994 0.000 1.367 280 F CB -0.251 37.632 39.000 -1.862 0.000 1.111 280 F HN -0.070 nan 8.300 nan 0.000 0.590 281 W N 0.944 122.071 121.300 -0.289 0.000 2.261 281 W HA 0.429 5.090 4.660 0.002 0.000 0.323 281 W C 0.292 176.774 176.519 -0.062 0.000 1.243 281 W CA -0.771 56.539 57.345 -0.059 0.000 1.210 281 W CB 0.295 29.774 29.460 0.031 0.000 1.149 281 W HN -0.294 nan 8.180 nan 0.000 0.562 282 I N 5.117 125.838 120.570 0.252 0.000 2.752 282 I HA -0.058 4.114 4.170 0.002 0.000 0.289 282 I C -1.672 174.524 176.117 0.132 0.000 1.197 282 I CA -1.426 59.955 61.300 0.134 0.000 1.432 282 I CB 0.048 38.120 38.000 0.120 0.000 1.359 282 I HN -0.006 nan 8.210 nan 0.000 0.571 283 P HA -0.023 nan 4.420 nan 0.000 0.262 283 P C 0.757 178.077 177.300 0.032 0.000 1.182 283 P CA 0.883 64.008 63.100 0.041 0.000 0.761 283 P CB 0.501 32.211 31.700 0.017 0.000 0.795 284 G N 1.595 110.401 108.800 0.011 0.000 2.234 284 G HA2 -0.171 3.791 3.960 0.002 0.000 0.235 284 G HA3 -0.171 3.791 3.960 0.002 0.000 0.235 284 G C 0.032 174.917 174.900 -0.025 0.000 0.997 284 G CA -0.324 44.772 45.100 -0.006 0.000 0.623 284 G HN 0.521 nan 8.290 nan 0.000 0.514 285 E N 1.464 121.659 120.200 -0.009 0.000 2.222 285 E HA 0.503 4.854 4.350 0.002 0.000 0.272 285 E C -2.554 173.785 176.600 -0.436 0.000 0.982 285 E CA -1.913 54.446 56.400 -0.069 0.000 0.842 285 E CB 1.882 31.686 29.700 0.174 0.000 1.144 285 E HN 0.239 nan 8.360 nan 0.000 0.397 286 P HA 0.094 nan 4.420 nan 0.000 0.281 286 P C 0.029 177.225 177.300 -0.172 0.000 1.252 286 P CA -0.176 62.619 63.100 -0.509 0.000 0.778 286 P CB 0.583 31.865 31.700 -0.697 0.000 0.895 287 N N 2.039 120.716 118.700 -0.037 0.000 2.184 287 N HA -0.064 4.678 4.740 0.002 0.000 0.206 287 N C 0.395 175.923 175.510 0.029 0.000 1.151 287 N CA -0.270 52.777 53.050 -0.005 0.000 0.878 287 N CB -0.932 37.557 38.487 0.004 0.000 1.014 287 N HN 0.217 nan 8.380 nan 0.000 0.512 288 N N 0.593 119.334 118.700 0.068 0.000 2.714 288 N HA -0.215 4.527 4.740 0.002 0.000 0.252 288 N C -0.578 174.951 175.510 0.033 0.000 1.014 288 N CA 0.722 53.812 53.050 0.066 0.000 0.735 288 N CB -1.497 37.033 38.487 0.072 0.000 0.924 288 N HN 0.621 nan 8.380 nan 0.000 0.540 289 A N 0.251 123.092 122.820 0.034 0.000 2.567 289 A HA 0.452 4.773 4.320 0.002 0.000 0.240 289 A C 1.813 179.404 177.584 0.012 0.000 1.053 289 A CA 0.899 52.952 52.037 0.026 0.000 0.755 289 A CB -0.442 18.579 19.000 0.036 0.000 0.978 289 A HN 1.623 nan 8.150 nan 0.000 0.507 290 G N 2.235 111.042 108.800 0.013 0.000 2.166 290 G HA2 -0.313 3.648 3.960 0.002 0.000 0.260 290 G HA3 -0.313 3.648 3.960 0.002 0.000 0.260 290 G C 0.394 175.299 174.900 0.008 0.000 0.986 290 G CA 0.629 45.734 45.100 0.009 0.000 0.683 290 G HN 1.708 nan 8.290 nan 0.000 0.527 291 N N -0.831 117.877 118.700 0.014 0.000 2.735 291 N HA -0.184 4.558 4.740 0.002 0.000 0.248 291 N C 0.193 175.721 175.510 0.029 0.000 1.083 291 N CA 1.523 54.597 53.050 0.040 0.000 0.703 291 N CB -1.612 36.901 38.487 0.044 0.000 1.005 291 N HN 0.902 nan 8.380 nan 0.000 0.550 292 N N -0.134 118.495 118.700 -0.118 0.000 2.390 292 N HA 0.026 4.768 4.740 0.002 0.000 0.259 292 N C -1.297 173.869 175.510 -0.573 0.000 1.395 292 N CA -0.009 52.848 53.050 -0.322 0.000 0.852 292 N CB 0.584 39.012 38.487 -0.099 0.000 1.371 292 N HN 0.195 nan 8.380 nan 0.000 0.491 293 E N 0.793 120.641 120.200 -0.586 0.000 2.183 293 E HA 0.192 4.543 4.350 0.002 0.000 0.250 293 E C -0.631 175.873 176.600 -0.160 0.000 0.901 293 E CA -0.509 55.742 56.400 -0.249 0.000 0.741 293 E CB 0.703 30.433 29.700 0.050 0.000 1.182 293 E HN 0.323 nan 8.360 nan 0.000 0.425 294 H N 0.095 119.197 119.070 0.053 0.000 2.784 294 H HA 0.252 4.809 4.556 0.002 0.000 0.273 294 H C -0.015 175.198 175.328 -0.192 0.000 1.112 294 H CA -0.347 55.597 56.048 -0.172 0.000 1.162 294 H CB 0.324 29.931 29.762 -0.259 0.000 1.586 294 H HN 0.302 nan 8.280 nan 0.000 0.548 295 c N 0.025 118.713 118.600 0.148 0.000 2.971 295 c HA 0.838 5.409 4.570 0.002 0.000 0.310 295 c C 0.932 175.309 174.090 0.478 0.000 1.285 295 c CA -0.748 55.581 56.329 -0.000 0.000 1.593 295 c CB 1.937 44.029 42.510 -0.697 0.000 2.076 295 c HN 0.581 nan 8.230 nan 0.000 0.472 296 G N 1.400 110.457 108.800 0.429 0.000 2.519 296 G HA2 0.715 4.676 3.960 0.002 0.000 0.307 296 G HA3 0.715 4.676 3.960 0.002 0.000 0.307 296 G C -1.440 173.716 174.900 0.427 0.000 1.266 296 G CA -0.392 44.883 45.100 0.292 0.000 0.970 296 G HN 0.902 nan 8.290 nan 0.000 0.481 297 N N -0.564 118.234 118.700 0.164 0.000 2.405 297 N HA 0.519 5.260 4.740 0.002 0.000 0.285 297 N C -1.066 174.442 175.510 -0.004 0.000 1.262 297 N CA -1.024 52.052 53.050 0.043 0.000 0.773 297 N CB 1.528 39.767 38.487 -0.413 0.000 1.490 297 N HN 0.368 nan 8.380 nan 0.000 0.486 298 I N 0.769 121.370 120.570 0.052 0.000 2.337 298 I HA 0.172 4.344 4.170 0.002 0.000 0.291 298 I C 1.212 177.350 176.117 0.035 0.000 1.046 298 I CA -0.186 61.199 61.300 0.143 0.000 1.324 298 I CB 1.075 39.191 38.000 0.194 0.000 1.409 298 I HN 0.771 nan 8.210 nan 0.000 0.494 299 K N 5.621 126.037 120.400 0.027 0.000 2.354 299 K HA 0.345 4.666 4.320 0.002 0.000 0.210 299 K C 0.550 177.142 176.600 -0.015 0.000 1.184 299 K CA 0.055 56.318 56.287 -0.041 0.000 0.880 299 K CB 0.509 32.975 32.500 -0.056 0.000 1.328 299 K HN 0.603 nan 8.250 nan 0.000 0.466 300 A N 2.996 125.805 122.820 -0.018 0.000 2.309 300 A HA 0.403 4.725 4.320 0.002 0.000 0.298 300 A C -2.458 175.045 177.584 -0.135 0.000 1.165 300 A CA -1.659 50.340 52.037 -0.064 0.000 0.821 300 A CB 0.436 19.391 19.000 -0.074 0.000 1.102 300 A HN 0.236 nan 8.150 nan 0.000 0.500 301 P HA 0.145 nan 4.420 nan 0.000 0.249 301 P C -0.442 176.478 177.300 -0.633 0.000 1.737 301 P CA 0.589 63.562 63.100 -0.211 0.000 1.128 301 P CB 0.042 31.744 31.700 0.004 0.000 1.942 302 S N 1.584 116.605 115.700 -1.131 0.000 2.587 302 S HA 0.273 4.745 4.470 0.002 0.000 0.269 302 S C 0.835 174.879 174.600 -0.927 0.000 1.154 302 S CA -0.716 56.903 58.200 -0.969 0.000 0.824 302 S CB 0.569 63.535 63.200 -0.390 0.000 1.118 302 S HN 0.079 nan 8.310 nan 0.000 0.462 303 L N 1.407 122.384 121.223 -0.411 0.000 2.127 303 L HA -0.019 4.322 4.340 0.002 0.000 0.211 303 L C 1.048 177.865 176.870 -0.088 0.000 1.089 303 L CA 1.184 55.990 54.840 -0.057 0.000 0.757 303 L CB -0.237 41.891 42.059 0.113 0.000 0.899 303 L HN 0.660 nan 8.230 nan 0.000 0.434 304 Q N -0.474 119.240 119.800 -0.142 0.000 2.553 304 Q HA 0.268 4.610 4.340 0.002 0.000 0.221 304 Q C 0.558 176.472 176.000 -0.143 0.000 1.219 304 Q CA 0.051 55.782 55.803 -0.121 0.000 0.955 304 Q CB 1.011 29.709 28.738 -0.066 0.000 1.399 304 Q HN 0.297 nan 8.270 nan 0.000 0.551 305 A N 2.327 125.040 122.820 -0.179 0.000 2.141 305 A HA 0.133 4.454 4.320 0.002 0.000 0.201 305 A C -0.359 177.293 177.584 0.114 0.000 1.344 305 A CA -0.282 51.710 52.037 -0.074 0.000 0.971 305 A CB 0.508 19.472 19.000 -0.059 0.000 1.035 305 A HN 0.526 nan 8.150 nan 0.000 0.480 306 W N 0.853 122.109 121.300 -0.073 0.000 2.218 306 W HA 0.584 5.246 4.660 0.003 0.000 0.326 306 W C 0.072 176.634 176.519 0.072 0.000 1.276 306 W CA -0.894 56.362 57.345 -0.148 0.000 1.210 306 W CB -0.074 29.011 29.460 -0.624 0.000 1.143 306 W HN 0.318 nan 8.180 nan 0.000 0.563 307 N N 1.809 120.684 118.700 0.291 0.000 2.225 307 N HA 0.173 4.915 4.740 0.002 0.000 0.298 307 N C -1.420 174.274 175.510 0.306 0.000 1.076 307 N CA -0.543 52.690 53.050 0.305 0.000 0.792 307 N CB 1.323 39.890 38.487 0.133 0.000 1.498 307 N HN 0.311 nan 8.380 nan 0.000 0.474 308 D N 1.560 122.172 120.400 0.353 0.000 2.256 308 D HA 0.567 5.209 4.640 0.002 0.000 0.250 308 D C -0.805 175.663 176.300 0.280 0.000 1.093 308 D CA -0.512 53.689 54.000 0.335 0.000 0.882 308 D CB 1.383 42.426 40.800 0.404 0.000 1.185 308 D HN 0.552 nan 8.370 nan 0.000 0.437 309 A N 2.482 125.517 122.820 0.359 0.000 2.566 309 A HA 0.663 4.984 4.320 0.002 0.000 0.292 309 A C -2.933 174.894 177.584 0.406 0.000 1.112 309 A CA -1.729 50.515 52.037 0.346 0.000 0.707 309 A CB 1.387 20.583 19.000 0.327 0.000 1.302 309 A HN 0.408 nan 8.150 nan 0.000 0.409 310 P HA 0.183 nan 4.420 nan 0.000 0.267 310 P C 0.575 178.107 177.300 0.386 0.000 1.205 310 P CA -0.156 63.076 63.100 0.219 0.000 0.765 310 P CB 0.347 32.139 31.700 0.154 0.000 0.828 311 c N 1.631 120.340 118.600 0.182 0.000 2.409 311 c HA -0.101 4.470 4.570 0.002 0.000 0.284 311 c C 1.727 175.949 174.090 0.220 0.000 1.354 311 c CA 0.979 57.357 56.329 0.082 0.000 1.787 311 c CB -1.254 41.209 42.510 -0.080 0.000 1.900 311 c HN 0.607 nan 8.230 nan 0.000 0.520 312 D N 0.326 120.860 120.400 0.222 0.000 2.340 312 D HA 0.030 4.672 4.640 0.002 0.000 0.220 312 D C 0.817 177.253 176.300 0.227 0.000 1.039 312 D CA 0.475 54.593 54.000 0.196 0.000 0.866 312 D CB -0.051 40.821 40.800 0.119 0.000 0.913 312 D HN 0.543 nan 8.370 nan 0.000 0.523 313 K N 1.253 121.853 120.400 0.334 0.000 2.295 313 K HA 0.128 4.449 4.320 0.002 0.000 0.270 313 K C 0.025 176.732 176.600 0.178 0.000 1.011 313 K CA -0.158 56.222 56.287 0.154 0.000 0.953 313 K CB 0.695 33.248 32.500 0.088 0.000 0.956 313 K HN -0.077 nan 8.250 nan 0.000 0.477 314 T N 0.668 115.118 114.554 -0.172 0.000 2.767 314 T HA 0.549 4.901 4.350 0.002 0.000 0.284 314 T C -0.530 173.869 174.700 -0.502 0.000 0.973 314 T CA -0.651 61.402 62.100 -0.078 0.000 0.996 314 T CB 0.166 69.020 68.868 -0.024 0.000 0.927 314 T HN 0.281 nan 8.240 nan 0.000 0.456 315 F N 0.811 120.798 119.950 0.061 0.000 2.643 315 F HA 0.539 5.068 4.527 0.003 0.000 0.314 315 F C 0.159 175.970 175.800 0.019 0.000 1.096 315 F CA -1.607 56.283 58.000 -0.183 0.000 0.953 315 F CB 1.478 40.085 39.000 -0.655 0.000 1.345 315 F HN 0.487 nan 8.300 nan 0.000 0.468 316 L N 1.672 122.930 121.223 0.058 0.000 2.483 316 L HA 0.171 4.513 4.340 0.002 0.000 0.277 316 L C -0.549 176.474 176.870 0.255 0.000 1.248 316 L CA 0.330 55.137 54.840 -0.055 0.000 0.825 316 L CB 0.027 41.753 42.059 -0.555 0.000 1.096 316 L HN 0.609 nan 8.230 nan 0.000 0.512 317 F N -0.817 119.299 119.950 0.275 0.000 2.662 317 F HA 0.743 5.272 4.527 0.003 0.000 0.312 317 F C -1.001 174.909 175.800 0.183 0.000 1.113 317 F CA -1.249 56.945 58.000 0.323 0.000 0.951 317 F CB 1.128 40.288 39.000 0.267 0.000 1.344 317 F HN 0.043 nan 8.300 nan 0.000 0.462 318 I N 2.397 123.098 120.570 0.218 0.000 2.410 318 I HA 0.424 4.596 4.170 0.002 0.000 0.286 318 I C -0.875 175.316 176.117 0.122 0.000 1.009 318 I CA -0.564 60.641 61.300 -0.159 0.000 1.111 318 I CB 1.493 39.175 38.000 -0.530 0.000 1.262 318 I HN 0.704 nan 8.210 nan 0.000 0.443 319 c N 5.012 123.727 118.600 0.192 0.000 2.398 319 c HA 0.555 5.127 4.570 0.002 0.000 0.364 319 c C 0.258 174.517 174.090 0.282 0.000 1.219 319 c CA -0.607 55.895 56.329 0.289 0.000 2.312 319 c CB 1.085 43.836 42.510 0.401 0.000 2.428 319 c HN 0.712 nan 8.230 nan 0.000 0.564 320 K N 1.733 122.280 120.400 0.246 0.000 2.468 320 K HA 0.685 5.007 4.320 0.002 0.000 0.252 320 K C -1.099 175.568 176.600 0.113 0.000 0.932 320 K CA -0.446 55.876 56.287 0.059 0.000 0.794 320 K CB 1.192 33.631 32.500 -0.102 0.000 1.241 320 K HN 0.965 nan 8.250 nan 0.000 0.428 321 R N 2.351 122.887 120.500 0.061 0.000 2.584 321 R HA 0.481 4.822 4.340 0.002 0.000 0.276 321 R C -3.066 173.259 176.300 0.041 0.000 1.046 321 R CA -2.135 53.980 56.100 0.025 0.000 0.906 321 R CB 1.445 31.707 30.300 -0.062 0.000 1.215 321 R HN 0.301 nan 8.270 nan 0.000 0.449 322 P HA -0.054 nan 4.420 nan 0.000 0.271 322 P C -1.263 176.146 177.300 0.182 0.000 1.218 322 P CA -0.282 62.863 63.100 0.076 0.000 0.780 322 P CB 0.232 31.950 31.700 0.030 0.000 0.901 323 Y N 3.359 123.750 120.300 0.152 0.000 2.465 323 Y HA 0.274 4.825 4.550 0.002 0.000 0.331 323 Y C -0.694 175.255 175.900 0.081 0.000 1.102 323 Y CA -0.168 58.054 58.100 0.202 0.000 1.358 323 Y CB 0.189 38.798 38.460 0.249 0.000 1.213 323 Y HN 0.051 nan 8.280 nan 0.000 0.525 324 V N 9.608 129.259 119.914 -0.438 0.000 2.349 324 V HA 0.299 4.421 4.120 0.002 0.000 0.284 324 V C -1.684 174.017 176.094 -0.656 0.000 1.014 324 V CA -1.596 60.424 62.300 -0.466 0.000 0.826 324 V CB 0.705 32.400 31.823 -0.214 0.000 1.009 324 V HN 0.793 nan 8.190 nan 0.000 0.431 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.821 63.100 -0.466 0.000 0.800 325 P CB 0.000 31.538 31.700 -0.270 0.000 0.726