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 2fhl_1_B DATA FIRST_RESID 203 DATA SEQUENCE KcSLTGKWTN NLGSIMTIRA VNSRGEFTGT YLTAVADNPG NITLSPLLGI DATA SEQUENCE QHKRASQPTF GFTVHWNFSE STTVFTGQcF IDRNGKEVLK TMWLLRSSVN DATA SEQUENCE DISYDWKATR VGYNNFTRLS 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 203 K HA 0.000 nan 4.320 nan 0.000 0.191 203 K C 0.000 176.630 176.600 0.049 0.000 0.988 203 K CA 0.000 56.312 56.287 0.042 0.000 0.838 203 K CB 0.000 32.519 32.500 0.032 0.000 1.064 204 c N 3.126 121.759 118.600 0.056 0.000 2.265 204 c HA 0.698 5.267 4.570 -0.001 0.000 0.332 204 c C 0.014 174.138 174.090 0.057 0.000 1.248 204 c CA -0.087 56.287 56.329 0.075 0.000 1.727 204 c CB -0.009 42.547 42.510 0.076 0.000 2.348 204 c HN 0.643 nan 8.230 nan 0.000 0.519 205 S N 3.680 119.425 115.700 0.075 0.000 2.509 205 S HA 0.600 5.069 4.470 -0.001 0.000 0.297 205 S C 0.444 175.101 174.600 0.096 0.000 1.118 205 S CA -0.609 57.616 58.200 0.041 0.000 1.074 205 S CB 1.106 64.317 63.200 0.019 0.000 1.038 205 S HN 0.699 nan 8.310 nan 0.000 0.498 206 L N 3.304 124.487 121.223 -0.068 0.000 2.357 206 L HA 0.272 4.612 4.340 -0.001 0.000 0.211 206 L C 1.255 178.101 176.870 -0.041 0.000 1.075 206 L CA 0.924 55.646 54.840 -0.197 0.000 0.830 206 L CB -0.630 40.990 42.059 -0.732 0.000 0.996 206 L HN 0.640 nan 8.230 nan 0.000 0.467 207 T N 0.653 115.146 114.554 -0.101 0.000 2.905 207 T HA 0.421 4.771 4.350 -0.001 0.000 0.299 207 T C 0.515 175.195 174.700 -0.033 0.000 1.024 207 T CA 0.969 63.026 62.100 -0.071 0.000 1.151 207 T CB 0.023 68.850 68.868 -0.068 0.000 0.987 207 T HN 0.598 nan 8.240 nan 0.000 0.535 208 G N 2.775 111.539 108.800 -0.060 0.000 2.293 208 G HA2 0.089 4.049 3.960 -0.001 0.000 0.282 208 G HA3 0.089 4.049 3.960 -0.001 0.000 0.282 208 G C -1.732 173.047 174.900 -0.202 0.000 1.299 208 G CA -1.029 43.962 45.100 -0.181 0.000 1.018 208 G HN 0.665 nan 8.290 nan 0.000 0.478 209 K N -0.595 119.574 120.400 -0.384 0.000 2.270 209 K HA 0.632 4.951 4.320 -0.001 0.000 0.255 209 K C -1.470 174.860 176.600 -0.449 0.000 0.936 209 K CA -0.410 55.722 56.287 -0.260 0.000 0.809 209 K CB 2.216 34.613 32.500 -0.172 0.000 1.131 209 K HN 0.479 nan 8.250 nan 0.000 0.427 210 W N 0.160 121.422 121.300 -0.064 0.000 3.033 210 W HA 0.388 5.047 4.660 -0.001 0.000 0.336 210 W C -0.110 176.453 176.519 0.073 0.000 1.173 210 W CA -0.636 56.723 57.345 0.023 0.000 1.185 210 W CB 2.192 31.667 29.460 0.025 0.000 1.425 210 W HN 0.355 nan 8.180 nan 0.000 0.536 211 T N 1.861 116.637 114.554 0.370 0.000 2.907 211 T HA 0.524 4.874 4.350 -0.001 0.000 0.292 211 T C -0.624 174.161 174.700 0.141 0.000 1.043 211 T CA -0.569 61.651 62.100 0.200 0.000 1.003 211 T CB 0.758 69.678 68.868 0.087 0.000 1.084 211 T HN 0.507 nan 8.240 nan 0.000 0.483 212 N N 1.675 120.306 118.700 -0.114 0.000 2.619 212 N HA 0.331 5.071 4.740 -0.001 0.000 0.294 212 N C 0.979 176.403 175.510 -0.144 0.000 1.279 212 N CA -0.812 52.023 53.050 -0.358 0.000 0.867 212 N CB 0.276 38.135 38.487 -1.046 0.000 1.329 212 N HN 0.598 nan 8.380 nan 0.000 0.557 213 N N -0.170 118.457 118.700 -0.121 0.000 2.453 213 N HA -0.102 4.638 4.740 -0.001 0.000 0.183 213 N C 0.763 176.253 175.510 -0.032 0.000 1.041 213 N CA 0.782 53.816 53.050 -0.027 0.000 0.900 213 N CB -0.179 38.328 38.487 0.032 0.000 0.961 213 N HN 0.573 nan 8.380 nan 0.000 0.443 214 L N -0.761 120.426 121.223 -0.060 0.000 2.567 214 L HA 0.265 4.605 4.340 -0.001 0.000 0.225 214 L C 1.395 178.256 176.870 -0.015 0.000 1.119 214 L CA 0.444 55.267 54.840 -0.029 0.000 0.871 214 L CB -0.132 41.915 42.059 -0.020 0.000 1.036 214 L HN 0.351 nan 8.230 nan 0.000 0.459 215 G N -0.598 108.189 108.800 -0.023 0.000 2.175 215 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.244 215 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.244 215 G C 0.327 175.221 174.900 -0.011 0.000 0.982 215 G CA 0.196 45.289 45.100 -0.012 0.000 0.641 215 G HN 0.296 nan 8.290 nan 0.000 0.527 216 S N 0.348 116.041 115.700 -0.012 0.000 2.593 216 S HA 0.661 5.130 4.470 -0.001 0.000 0.269 216 S C 0.552 175.106 174.600 -0.077 0.000 1.334 216 S CA 0.513 58.703 58.200 -0.017 0.000 1.015 216 S CB 1.018 64.266 63.200 0.080 0.000 0.912 216 S HN 1.155 nan 8.310 nan 0.000 0.541 217 I N -0.500 119.981 120.570 -0.148 0.000 2.828 217 I HA 0.795 4.965 4.170 -0.001 0.000 0.302 217 I C -0.793 175.153 176.117 -0.285 0.000 1.101 217 I CA -1.239 59.991 61.300 -0.115 0.000 1.031 217 I CB 2.045 40.019 38.000 -0.045 0.000 1.231 217 I HN 0.733 nan 8.210 nan 0.000 0.427 218 M N 2.712 122.223 119.600 -0.149 0.000 2.470 218 M HA 0.684 5.164 4.480 -0.001 0.000 0.285 218 M C -1.298 174.985 176.300 -0.027 0.000 1.213 218 M CA -0.375 54.819 55.300 -0.178 0.000 0.901 218 M CB 2.393 34.813 32.600 -0.299 0.000 1.718 218 M HN 0.702 nan 8.290 nan 0.000 0.469 219 T N 0.628 115.158 114.554 -0.041 0.000 2.807 219 T HA 0.785 5.134 4.350 -0.001 0.000 0.279 219 T C -0.632 174.039 174.700 -0.048 0.000 0.993 219 T CA -0.587 61.500 62.100 -0.022 0.000 0.970 219 T CB 1.274 70.124 68.868 -0.030 0.000 0.950 219 T HN 0.705 nan 8.240 nan 0.000 0.441 220 I N 2.696 123.238 120.570 -0.047 0.000 2.433 220 I HA 0.458 4.628 4.170 -0.001 0.000 0.292 220 I C 0.784 176.864 176.117 -0.062 0.000 1.001 220 I CA -1.136 60.105 61.300 -0.099 0.000 1.119 220 I CB 2.110 39.947 38.000 -0.272 0.000 1.289 220 I HN 0.549 nan 8.210 nan 0.000 0.438 221 R N 3.088 123.575 120.500 -0.021 0.000 2.527 221 R HA 0.630 4.970 4.340 -0.001 0.000 0.236 221 R C 0.105 176.401 176.300 -0.006 0.000 1.257 221 R CA -0.771 55.324 56.100 -0.009 0.000 1.088 221 R CB 0.371 30.677 30.300 0.009 0.000 1.396 221 R HN 0.682 nan 8.270 nan 0.000 0.571 222 A N 0.853 123.675 122.820 0.003 0.000 2.511 222 A HA 0.181 4.500 4.320 -0.001 0.000 0.242 222 A C -0.018 177.589 177.584 0.038 0.000 1.069 222 A CA -0.233 51.807 52.037 0.005 0.000 0.763 222 A CB 0.200 19.202 19.000 0.003 0.000 1.001 222 A HN 0.325 nan 8.150 nan 0.000 0.498 223 V N 4.698 124.630 119.914 0.031 0.000 2.406 223 V HA 0.160 4.279 4.120 -0.001 0.000 0.272 223 V C 0.575 176.702 176.094 0.056 0.000 1.043 223 V CA -0.571 61.775 62.300 0.077 0.000 0.915 223 V CB 0.501 32.353 31.823 0.048 0.000 0.988 223 V HN 1.093 nan 8.190 nan 0.000 0.466 224 N N 3.769 122.505 118.700 0.061 0.000 2.322 224 N HA 0.065 4.804 4.740 -0.001 0.000 0.270 224 N C 1.383 176.911 175.510 0.030 0.000 1.286 224 N CA 0.062 53.132 53.050 0.033 0.000 0.948 224 N CB 0.268 38.767 38.487 0.020 0.000 1.164 224 N HN 0.508 nan 8.380 nan 0.000 0.551 225 S N -0.921 114.789 115.700 0.018 0.000 2.442 225 S HA -0.090 4.380 4.470 -0.001 0.000 0.236 225 S C 1.326 175.934 174.600 0.013 0.000 1.007 225 S CA 0.514 58.724 58.200 0.016 0.000 0.965 225 S CB -0.379 62.827 63.200 0.010 0.000 0.773 225 S HN 0.608 nan 8.310 nan 0.000 0.504 226 R N 0.705 121.209 120.500 0.008 0.000 2.310 226 R HA 0.279 4.619 4.340 -0.001 0.000 0.202 226 R C 1.540 177.839 176.300 -0.002 0.000 0.933 226 R CA 0.411 56.508 56.100 -0.005 0.000 1.054 226 R CB -0.196 30.094 30.300 -0.016 0.000 0.985 226 R HN 0.592 nan 8.270 nan 0.000 0.489 227 G N 1.344 110.164 108.800 0.032 0.000 2.157 227 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.248 227 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.248 227 G C -0.275 174.705 174.900 0.133 0.000 0.979 227 G CA -0.125 45.023 45.100 0.079 0.000 0.650 227 G HN 0.398 nan 8.290 nan 0.000 0.529 228 E N -0.301 119.933 120.200 0.056 0.000 2.331 228 E HA 0.612 4.961 4.350 -0.001 0.000 0.272 228 E C 0.015 176.660 176.600 0.075 0.000 1.036 228 E CA -0.223 56.160 56.400 -0.028 0.000 0.864 228 E CB 0.642 30.300 29.700 -0.069 0.000 1.035 228 E HN 0.644 nan 8.360 nan 0.000 0.408 229 F N -1.418 118.508 119.950 -0.039 0.000 2.631 229 F HA 0.573 5.099 4.527 -0.001 0.000 0.308 229 F C -0.442 175.313 175.800 -0.074 0.000 1.097 229 F CA -1.088 56.873 58.000 -0.064 0.000 0.952 229 F CB 1.127 40.070 39.000 -0.095 0.000 1.307 229 F HN 0.336 nan 8.300 nan 0.000 0.450 230 T N -0.913 113.711 114.554 0.117 0.000 2.938 230 T HA 1.002 5.351 4.350 -0.001 0.000 0.285 230 T C -0.251 174.495 174.700 0.077 0.000 1.028 230 T CA -0.354 61.770 62.100 0.039 0.000 1.005 230 T CB 1.547 70.412 68.868 -0.004 0.000 1.157 230 T HN 1.818 nan 8.240 nan 0.000 0.550 231 G N -0.462 108.346 108.800 0.014 0.000 2.340 231 G HA2 0.538 4.498 3.960 -0.001 0.000 0.299 231 G HA3 0.538 4.498 3.960 -0.001 0.000 0.299 231 G C -1.474 173.423 174.900 -0.005 0.000 1.291 231 G CA -0.697 44.396 45.100 -0.011 0.000 0.841 231 G HN 0.889 nan 8.290 nan 0.000 0.500 232 T N -0.070 114.487 114.554 0.004 0.000 2.921 232 T HA 0.562 4.911 4.350 -0.001 0.000 0.297 232 T C -1.857 172.897 174.700 0.090 0.000 1.013 232 T CA -0.223 61.910 62.100 0.054 0.000 0.990 232 T CB 1.783 70.677 68.868 0.043 0.000 1.023 232 T HN 0.515 nan 8.240 nan 0.000 0.447 233 Y N 2.748 123.072 120.300 0.040 0.000 2.341 233 Y HA 0.675 5.225 4.550 -0.001 0.000 0.338 233 Y C -1.173 174.858 175.900 0.219 0.000 0.965 233 Y CA -1.375 56.790 58.100 0.109 0.000 1.108 233 Y CB 1.215 39.727 38.460 0.086 0.000 1.180 233 Y HN 0.517 nan 8.280 nan 0.000 0.458 234 L N 6.363 127.668 121.223 0.137 0.000 2.301 234 L HA 0.405 4.745 4.340 -0.001 0.000 0.278 234 L C -0.159 176.856 176.870 0.241 0.000 1.022 234 L CA -0.110 54.858 54.840 0.214 0.000 0.854 234 L CB 1.048 43.150 42.059 0.071 0.000 1.226 234 L HN 0.679 nan 8.230 nan 0.000 0.429 235 T N 3.038 117.892 114.554 0.501 0.000 2.907 235 T HA 0.431 4.781 4.350 -0.001 0.000 0.298 235 T C 1.242 176.019 174.700 0.128 0.000 1.017 235 T CA 0.282 62.616 62.100 0.390 0.000 1.118 235 T CB 1.199 70.260 68.868 0.322 0.000 0.948 235 T HN 0.779 nan 8.240 nan 0.000 0.531 236 A N 4.199 127.066 122.820 0.080 0.000 2.123 236 A HA 0.397 4.716 4.320 -0.001 0.000 0.214 236 A C 0.802 178.374 177.584 -0.019 0.000 1.152 236 A CA 0.791 52.837 52.037 0.014 0.000 0.728 236 A CB -0.204 18.802 19.000 0.009 0.000 0.814 236 A HN 1.031 nan 8.150 nan 0.000 0.464 237 V N -5.187 114.710 119.914 -0.027 0.000 3.007 237 V HA 0.957 5.076 4.120 -0.001 0.000 0.311 237 V C -0.526 175.501 176.094 -0.111 0.000 1.120 237 V CA -0.510 61.752 62.300 -0.063 0.000 0.980 237 V CB 1.122 32.915 31.823 -0.050 0.000 1.033 237 V HN 1.050 nan 8.190 nan 0.000 0.429 238 A N 1.647 124.401 122.820 -0.109 0.000 2.586 238 A HA 0.689 5.009 4.320 -0.001 0.000 0.290 238 A C 0.164 177.700 177.584 -0.079 0.000 1.086 238 A CA 0.253 52.221 52.037 -0.115 0.000 0.665 238 A CB 1.306 20.278 19.000 -0.046 0.000 1.279 238 A HN 0.854 nan 8.150 nan 0.000 0.423 239 D N 0.370 120.726 120.400 -0.073 0.000 2.123 239 D HA -0.079 4.561 4.640 -0.001 0.000 0.196 239 D C 0.017 176.299 176.300 -0.031 0.000 0.992 239 D CA 1.629 55.598 54.000 -0.051 0.000 0.833 239 D CB 0.159 40.925 40.800 -0.056 0.000 0.954 239 D HN 0.423 nan 8.370 nan 0.000 0.455 240 N N 0.057 118.749 118.700 -0.013 0.000 2.804 240 N HA 0.144 4.883 4.740 -0.001 0.000 0.251 240 N C -2.129 173.344 175.510 -0.062 0.000 1.250 240 N CA -0.986 52.052 53.050 -0.019 0.000 0.820 240 N CB 2.058 40.550 38.487 0.009 0.000 1.156 240 N HN 0.151 nan 8.380 nan 0.000 0.512 241 P HA -0.082 nan 4.420 nan 0.000 0.220 241 P C 1.451 178.658 177.300 -0.156 0.000 1.148 241 P CA 0.850 63.870 63.100 -0.133 0.000 0.803 241 P CB 0.307 31.952 31.700 -0.091 0.000 0.782 242 G N 0.387 109.124 108.800 -0.107 0.000 2.479 242 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.220 242 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.220 242 G C 1.392 176.216 174.900 -0.126 0.000 1.115 242 G CA 0.459 45.501 45.100 -0.096 0.000 0.757 242 G HN 0.254 nan 8.290 nan 0.000 0.560 243 N N 0.113 118.717 118.700 -0.160 0.000 2.398 243 N HA 0.119 4.859 4.740 -0.001 0.000 0.188 243 N C 0.677 175.888 175.510 -0.498 0.000 1.122 243 N CA -0.161 52.784 53.050 -0.174 0.000 0.866 243 N CB 0.294 38.781 38.487 0.001 0.000 0.970 243 N HN 0.295 nan 8.380 nan 0.000 0.462 244 I N 1.676 121.807 120.570 -0.731 0.000 2.752 244 I HA -0.079 4.090 4.170 -0.001 0.000 0.289 244 I C 0.759 176.537 176.117 -0.565 0.000 1.197 244 I CA 0.473 61.063 61.300 -1.184 0.000 1.432 244 I CB 0.254 37.860 38.000 -0.656 0.000 1.359 244 I HN 0.068 nan 8.210 nan 0.000 0.571 245 T N 4.043 118.363 114.554 -0.389 0.000 2.901 245 T HA 0.587 4.937 4.350 -0.001 0.000 0.293 245 T C -0.303 174.551 174.700 0.258 0.000 1.084 245 T CA -1.087 61.045 62.100 0.054 0.000 1.008 245 T CB 1.219 70.191 68.868 0.174 0.000 1.170 245 T HN 0.285 nan 8.240 nan 0.000 0.509 246 L N 1.922 123.269 121.223 0.206 0.000 2.490 246 L HA 0.407 4.746 4.340 -0.001 0.000 0.274 246 L C 0.361 177.409 176.870 0.296 0.000 1.201 246 L CA 0.064 55.047 54.840 0.238 0.000 0.869 246 L CB 0.551 42.697 42.059 0.144 0.000 1.123 246 L HN 0.737 nan 8.230 nan 0.000 0.484 247 S N 3.250 119.140 115.700 0.317 0.000 2.538 247 S HA 0.511 4.981 4.470 -0.001 0.000 0.288 247 S C -2.515 172.156 174.600 0.118 0.000 1.108 247 S CA -1.072 57.277 58.200 0.248 0.000 0.971 247 S CB 2.230 65.605 63.200 0.291 0.000 1.041 247 S HN 0.394 nan 8.310 nan 0.000 0.483 248 P HA 0.432 nan 4.420 nan 0.000 0.277 248 P C -1.225 176.055 177.300 -0.033 0.000 1.240 248 P CA -0.628 62.478 63.100 0.010 0.000 0.798 248 P CB 0.494 32.179 31.700 -0.024 0.000 0.979 249 L N 1.140 122.347 121.223 -0.027 0.000 2.354 249 L HA 0.897 5.236 4.340 -0.001 0.000 0.264 249 L C -1.236 175.603 176.870 -0.053 0.000 1.008 249 L CA -1.074 53.751 54.840 -0.025 0.000 0.819 249 L CB 1.743 43.777 42.059 -0.042 0.000 1.339 249 L HN 0.184 nan 8.230 nan 0.000 0.420 250 L N 1.309 122.497 121.223 -0.059 0.000 2.505 250 L HA 1.005 5.345 4.340 -0.001 0.000 0.266 250 L C -0.337 176.373 176.870 -0.266 0.000 0.954 250 L CA 0.462 55.196 54.840 -0.177 0.000 0.852 250 L CB 1.754 43.737 42.059 -0.127 0.000 1.282 250 L HN 1.077 nan 8.230 nan 0.000 0.403 251 G N 4.088 112.459 108.800 -0.715 0.000 2.663 251 G HA2 0.708 4.668 3.960 -0.001 0.000 0.299 251 G HA3 0.708 4.668 3.960 -0.001 0.000 0.299 251 G C -1.843 172.492 174.900 -0.941 0.000 1.372 251 G CA -0.598 44.041 45.100 -0.768 0.000 0.781 251 G HN 0.575 nan 8.290 nan 0.000 0.491 252 I N 0.314 120.656 120.570 -0.379 0.000 2.569 252 I HA 0.397 4.566 4.170 -0.001 0.000 0.290 252 I C -0.371 175.918 176.117 0.286 0.000 1.088 252 I CA -0.846 60.412 61.300 -0.070 0.000 1.047 252 I CB 2.375 40.331 38.000 -0.072 0.000 1.237 252 I HN 0.758 nan 8.210 nan 0.000 0.421 253 Q N 3.283 123.314 119.800 0.385 0.000 2.297 253 Q HA 0.556 4.896 4.340 -0.001 0.000 0.269 253 Q C -1.170 174.909 176.000 0.132 0.000 1.051 253 Q CA -0.916 55.100 55.803 0.354 0.000 0.869 253 Q CB 1.674 30.604 28.738 0.321 0.000 1.346 253 Q HN 0.523 nan 8.270 nan 0.000 0.457 254 H N 0.488 119.646 119.070 0.148 0.000 2.652 254 H HA 0.147 4.703 4.556 -0.001 0.000 0.349 254 H C 0.347 175.720 175.328 0.075 0.000 1.099 254 H CA -0.074 56.027 56.048 0.089 0.000 1.417 254 H CB 1.149 30.950 29.762 0.064 0.000 1.457 254 H HN 0.562 nan 8.280 nan 0.000 0.568 255 K N 2.317 122.804 120.400 0.145 0.000 2.168 255 K HA 0.009 4.329 4.320 -0.001 0.000 0.201 255 K C 2.051 178.702 176.600 0.085 0.000 1.049 255 K CA 0.396 56.739 56.287 0.093 0.000 0.974 255 K CB 0.209 32.744 32.500 0.059 0.000 0.792 255 K HN 0.471 nan 8.250 nan 0.000 0.463 256 R N 1.105 121.660 120.500 0.093 0.000 2.073 256 R HA 0.057 4.397 4.340 -0.001 0.000 0.229 256 R C 0.502 176.838 176.300 0.060 0.000 1.120 256 R CA 0.709 56.849 56.100 0.067 0.000 0.967 256 R CB -0.073 30.265 30.300 0.064 0.000 0.862 256 R HN 0.045 nan 8.270 nan 0.000 0.436 257 A N 0.432 123.294 122.820 0.069 0.000 2.511 257 A HA 0.045 4.364 4.320 -0.001 0.000 0.242 257 A C 1.171 178.779 177.584 0.041 0.000 1.069 257 A CA 0.530 52.592 52.037 0.042 0.000 0.763 257 A CB 0.454 19.465 19.000 0.018 0.000 1.001 257 A HN 0.591 nan 8.150 nan 0.000 0.498 258 S N 1.589 117.309 115.700 0.034 0.000 2.402 258 S HA -0.103 4.367 4.470 -0.001 0.000 0.229 258 S C 0.702 175.322 174.600 0.033 0.000 1.021 258 S CA 1.332 59.555 58.200 0.038 0.000 0.974 258 S CB -0.151 63.075 63.200 0.043 0.000 0.800 258 S HN 0.744 nan 8.310 nan 0.000 0.484 259 Q N 2.413 122.219 119.800 0.011 0.000 2.788 259 Q HA 0.401 4.740 4.340 -0.001 0.000 0.261 259 Q C -2.799 173.151 176.000 -0.084 0.000 1.029 259 Q CA -2.162 53.613 55.803 -0.046 0.000 0.848 259 Q CB 1.723 30.431 28.738 -0.051 0.000 1.185 259 Q HN 0.440 nan 8.270 nan 0.000 0.482 260 P HA 0.050 nan 4.420 nan 0.000 0.275 260 P C -0.203 177.138 177.300 0.070 0.000 1.228 260 P CA -0.070 63.064 63.100 0.056 0.000 0.786 260 P CB 1.253 33.042 31.700 0.148 0.000 0.927 261 T N 2.744 117.316 114.554 0.030 0.000 2.849 261 T HA 0.579 4.928 4.350 -0.001 0.000 0.284 261 T C 0.069 174.928 174.700 0.265 0.000 1.004 261 T CA 0.279 62.377 62.100 -0.005 0.000 1.021 261 T CB -0.046 68.761 68.868 -0.101 0.000 1.013 261 T HN 0.482 nan 8.240 nan 0.000 0.527 262 F N -2.114 117.921 119.950 0.140 0.000 2.773 262 F HA 0.778 5.305 4.527 -0.000 0.000 0.314 262 F C -0.460 175.445 175.800 0.176 0.000 1.160 262 F CA -1.365 56.756 58.000 0.202 0.000 0.920 262 F CB 1.018 40.154 39.000 0.228 0.000 1.323 262 F HN 0.805 nan 8.300 nan 0.000 0.457 263 G N 0.348 109.413 108.800 0.441 0.000 2.659 263 G HA2 0.752 4.712 3.960 -0.001 0.000 0.296 263 G HA3 0.752 4.712 3.960 -0.001 0.000 0.296 263 G C -2.194 172.969 174.900 0.437 0.000 1.369 263 G CA -0.887 44.383 45.100 0.283 0.000 0.937 263 G HN 1.291 nan 8.290 nan 0.000 0.485 264 F N -1.390 118.719 119.950 0.265 0.000 2.668 264 F HA 0.820 5.347 4.527 -0.000 0.000 0.309 264 F C -0.621 175.248 175.800 0.114 0.000 1.117 264 F CA -1.196 56.874 58.000 0.115 0.000 0.951 264 F CB 1.559 40.656 39.000 0.162 0.000 1.323 264 F HN 0.442 nan 8.300 nan 0.000 0.451 265 T N 2.119 116.810 114.554 0.228 0.000 2.823 265 T HA 0.617 4.967 4.350 -0.001 0.000 0.279 265 T C -0.920 173.831 174.700 0.086 0.000 0.998 265 T CA -0.621 61.534 62.100 0.092 0.000 0.994 265 T CB 1.704 70.579 68.868 0.011 0.000 0.960 265 T HN 0.565 nan 8.240 nan 0.000 0.448 266 V N 3.576 123.431 119.914 -0.098 0.000 2.347 266 V HA 0.257 4.377 4.120 -0.001 0.000 0.280 266 V C -0.098 175.626 176.094 -0.616 0.000 1.021 266 V CA -0.886 61.155 62.300 -0.432 0.000 0.847 266 V CB 0.690 31.961 31.823 -0.920 0.000 0.990 266 V HN 0.944 nan 8.190 nan 0.000 0.444 267 H N 4.730 123.518 119.070 -0.471 0.000 2.911 267 H HA 0.277 4.833 4.556 -0.001 0.000 0.273 267 H C -0.577 174.528 175.328 -0.373 0.000 1.157 267 H CA -0.556 55.279 56.048 -0.355 0.000 1.402 267 H CB 0.221 29.881 29.762 -0.170 0.000 1.463 267 H HN 0.670 nan 8.280 nan 0.000 0.475 268 W N 4.825 125.919 121.300 -0.344 0.000 2.322 268 W HA 0.028 4.687 4.660 -0.001 0.000 0.328 268 W C 0.762 177.018 176.519 -0.439 0.000 1.395 268 W CA -0.647 56.433 57.345 -0.440 0.000 1.267 268 W CB 0.389 29.389 29.460 -0.767 0.000 1.259 268 W HN 0.668 nan 8.180 nan 0.000 0.560 269 N N 2.044 120.825 118.700 0.134 0.000 2.398 269 N HA 0.015 4.754 4.740 -0.001 0.000 0.188 269 N C 0.510 176.149 175.510 0.216 0.000 1.122 269 N CA 0.402 53.584 53.050 0.219 0.000 0.866 269 N CB -0.119 38.556 38.487 0.312 0.000 0.970 269 N HN 0.473 nan 8.380 nan 0.000 0.462 270 F N -2.786 117.243 119.950 0.133 0.000 2.781 270 F HA 0.550 5.077 4.527 -0.001 0.000 0.322 270 F C 0.319 176.136 175.800 0.028 0.000 1.108 270 F CA -0.814 57.228 58.000 0.070 0.000 1.179 270 F CB -0.033 39.003 39.000 0.060 0.000 1.072 270 F HN -0.217 nan 8.300 nan 0.000 0.545 271 S N -0.076 115.413 115.700 -0.351 0.000 2.607 271 S HA 0.377 4.847 4.470 -0.001 0.000 0.273 271 S C 0.264 174.742 174.600 -0.202 0.000 1.148 271 S CA -0.472 57.562 58.200 -0.278 0.000 0.833 271 S CB 1.448 64.355 63.200 -0.489 0.000 1.130 271 S HN 0.126 nan 8.310 nan 0.000 0.470 272 E N 1.244 121.361 120.200 -0.137 0.000 2.502 272 E HA 0.106 4.455 4.350 -0.001 0.000 0.194 272 E C 0.807 177.345 176.600 -0.104 0.000 1.062 272 E CA 0.189 56.520 56.400 -0.114 0.000 0.867 272 E CB 0.044 29.698 29.700 -0.077 0.000 0.888 272 E HN 0.610 nan 8.360 nan 0.000 0.510 273 S N -0.196 115.448 115.700 -0.092 0.000 2.645 273 S HA 0.476 4.946 4.470 -0.001 0.000 0.266 273 S C 0.338 175.000 174.600 0.103 0.000 1.258 273 S CA -0.486 57.708 58.200 -0.011 0.000 0.990 273 S CB 1.821 64.995 63.200 -0.043 0.000 0.967 273 S HN -0.124 nan 8.310 nan 0.000 0.556 274 T N 1.118 115.740 114.554 0.113 0.000 2.933 274 T HA 0.592 4.942 4.350 -0.001 0.000 0.305 274 T C -0.964 173.794 174.700 0.096 0.000 1.092 274 T CA -0.552 61.564 62.100 0.026 0.000 1.008 274 T CB 1.866 70.707 68.868 -0.046 0.000 1.102 274 T HN 0.721 nan 8.240 nan 0.000 0.469 275 T N 2.174 116.742 114.554 0.023 0.000 2.856 275 T HA 0.691 5.041 4.350 -0.001 0.000 0.283 275 T C -0.158 174.487 174.700 -0.091 0.000 1.008 275 T CA -0.714 61.389 62.100 0.004 0.000 0.997 275 T CB 1.336 70.248 68.868 0.073 0.000 0.992 275 T HN 0.616 nan 8.240 nan 0.000 0.454 276 V N 0.429 120.270 119.914 -0.121 0.000 2.555 276 V HA 0.843 4.963 4.120 -0.001 0.000 0.302 276 V C -1.268 174.675 176.094 -0.250 0.000 1.038 276 V CA -1.019 61.211 62.300 -0.115 0.000 0.887 276 V CB 1.031 32.817 31.823 -0.061 0.000 0.991 276 V HN 0.717 nan 8.190 nan 0.000 0.434 277 F N 2.202 121.940 119.950 -0.354 0.000 2.508 277 F HA 0.837 5.364 4.527 -0.001 0.000 0.325 277 F C 0.641 176.254 175.800 -0.312 0.000 1.090 277 F CA -0.173 57.622 58.000 -0.343 0.000 0.945 277 F CB 2.497 41.026 39.000 -0.786 0.000 1.156 277 F HN 0.878 nan 8.300 nan 0.000 0.463 278 T N -0.490 114.048 114.554 -0.026 0.000 2.903 278 T HA 0.968 5.317 4.350 -0.001 0.000 0.299 278 T C -0.420 174.081 174.700 -0.332 0.000 1.093 278 T CA -0.680 61.296 62.100 -0.207 0.000 1.002 278 T CB 1.996 70.772 68.868 -0.153 0.000 1.127 278 T HN 1.069 nan 8.240 nan 0.000 0.488 279 G N 0.126 108.436 108.800 -0.816 0.000 2.341 279 G HA2 0.519 4.479 3.960 -0.001 0.000 0.299 279 G HA3 0.519 4.479 3.960 -0.001 0.000 0.299 279 G C -2.201 172.196 174.900 -0.838 0.000 1.274 279 G CA -0.774 43.939 45.100 -0.646 0.000 0.853 279 G HN 0.906 nan 8.290 nan 0.000 0.493 280 Q N -1.279 118.312 119.800 -0.349 0.000 2.359 280 Q HA 0.537 4.876 4.340 -0.001 0.000 0.274 280 Q C -1.273 174.633 176.000 -0.158 0.000 1.074 280 Q CA -0.727 54.896 55.803 -0.300 0.000 0.810 280 Q CB 2.543 30.957 28.738 -0.539 0.000 1.342 280 Q HN 0.806 nan 8.270 nan 0.000 0.427 281 c N 4.853 123.403 118.600 -0.083 0.000 2.303 281 c HA 0.615 5.185 4.570 -0.001 0.000 0.341 281 c C -1.021 172.930 174.090 -0.231 0.000 1.244 281 c CA -0.351 55.947 56.329 -0.051 0.000 1.765 281 c CB -1.229 41.288 42.510 0.012 0.000 2.379 281 c HN 0.676 nan 8.230 nan 0.000 0.530 282 F N 5.725 125.764 119.950 0.149 0.000 2.458 282 F HA 0.669 5.196 4.527 -0.001 0.000 0.330 282 F C 0.416 176.288 175.800 0.120 0.000 1.082 282 F CA -0.805 57.266 58.000 0.118 0.000 0.995 282 F CB 1.091 40.154 39.000 0.104 0.000 1.170 282 F HN 0.334 nan 8.300 nan 0.000 0.478 283 I N 2.578 123.324 120.570 0.293 0.000 2.406 283 I HA 0.275 4.444 4.170 -0.001 0.000 0.290 283 I C -0.531 175.683 176.117 0.161 0.000 0.999 283 I CA -0.907 60.508 61.300 0.192 0.000 1.124 283 I CB 1.320 39.401 38.000 0.135 0.000 1.289 283 I HN 0.540 nan 8.210 nan 0.000 0.441 284 D N 5.320 125.796 120.400 0.126 0.000 2.478 284 D HA 0.227 4.867 4.640 -0.001 0.000 0.274 284 D C 0.914 177.254 176.300 0.065 0.000 1.234 284 D CA -0.436 53.616 54.000 0.085 0.000 1.069 284 D CB 0.658 41.500 40.800 0.070 0.000 1.113 284 D HN 0.352 nan 8.370 nan 0.000 0.571 285 R N -0.935 119.593 120.500 0.047 0.000 2.152 285 R HA -0.040 4.300 4.340 -0.001 0.000 0.232 285 R C 1.131 177.452 176.300 0.035 0.000 1.117 285 R CA 1.324 57.446 56.100 0.037 0.000 0.981 285 R CB -0.556 29.761 30.300 0.027 0.000 0.870 285 R HN 0.545 nan 8.270 nan 0.000 0.451 286 N N -0.774 117.947 118.700 0.036 0.000 2.336 286 N HA 0.081 4.821 4.740 -0.001 0.000 0.189 286 N C 0.589 176.119 175.510 0.033 0.000 1.113 286 N CA 0.379 53.447 53.050 0.031 0.000 0.858 286 N CB 1.221 39.724 38.487 0.027 0.000 0.970 286 N HN 0.284 nan 8.380 nan 0.000 0.471 287 G N 1.302 110.129 108.800 0.045 0.000 2.157 287 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.248 287 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.248 287 G C 0.053 174.986 174.900 0.055 0.000 0.979 287 G CA -0.233 44.895 45.100 0.047 0.000 0.650 287 G HN 0.341 nan 8.290 nan 0.000 0.529 288 K N 1.144 121.583 120.400 0.064 0.000 2.322 288 K HA 0.388 4.708 4.320 -0.001 0.000 0.283 288 K C 0.262 176.940 176.600 0.129 0.000 1.042 288 K CA -0.173 56.161 56.287 0.078 0.000 0.958 288 K CB 0.283 32.827 32.500 0.073 0.000 0.984 288 K HN 0.444 nan 8.250 nan 0.000 0.473 289 E N 2.150 122.444 120.200 0.157 0.000 2.231 289 E HA 0.292 4.641 4.350 -0.001 0.000 0.277 289 E C -1.287 175.521 176.600 0.347 0.000 0.999 289 E CA -0.820 55.736 56.400 0.259 0.000 0.827 289 E CB 2.313 32.202 29.700 0.315 0.000 1.101 289 E HN 0.225 nan 8.360 nan 0.000 0.393 290 V N 4.288 124.425 119.914 0.372 0.000 2.686 290 V HA 0.335 4.455 4.120 -0.001 0.000 0.306 290 V C -1.410 174.896 176.094 0.354 0.000 1.065 290 V CA -0.705 61.831 62.300 0.393 0.000 0.894 290 V CB 1.412 33.435 31.823 0.334 0.000 1.004 290 V HN 0.538 nan 8.190 nan 0.000 0.424 291 L N 7.227 128.624 121.223 0.290 0.000 2.261 291 L HA 0.564 4.903 4.340 -0.001 0.000 0.289 291 L C 0.004 177.132 176.870 0.429 0.000 1.059 291 L CA -0.586 54.406 54.840 0.253 0.000 0.816 291 L CB 0.921 42.959 42.059 -0.034 0.000 1.191 291 L HN 0.441 nan 8.230 nan 0.000 0.431 292 K N 3.390 124.037 120.400 0.411 0.000 2.262 292 K HA 0.399 4.718 4.320 -0.001 0.000 0.282 292 K C 0.114 176.913 176.600 0.331 0.000 1.066 292 K CA -0.185 56.338 56.287 0.394 0.000 0.901 292 K CB 1.584 34.338 32.500 0.422 0.000 1.089 292 K HN 0.700 nan 8.250 nan 0.000 0.476 293 T N -0.106 114.693 114.554 0.409 0.000 2.906 293 T HA 0.699 5.049 4.350 -0.001 0.000 0.295 293 T C -0.097 174.808 174.700 0.341 0.000 1.075 293 T CA -0.989 61.341 62.100 0.382 0.000 1.005 293 T CB 1.521 70.780 68.868 0.651 0.000 1.136 293 T HN 0.202 nan 8.240 nan 0.000 0.498 294 M N 2.194 121.918 119.600 0.207 0.000 2.591 294 M HA 0.589 5.068 4.480 -0.001 0.000 0.306 294 M C -1.141 175.188 176.300 0.049 0.000 1.190 294 M CA -0.754 54.581 55.300 0.057 0.000 0.889 294 M CB 2.302 34.877 32.600 -0.042 0.000 1.728 294 M HN 0.949 nan 8.290 nan 0.000 0.458 295 W N 1.915 123.136 121.300 -0.132 0.000 3.031 295 W HA 0.787 5.447 4.660 -0.000 0.000 0.337 295 W C -2.523 173.847 176.519 -0.248 0.000 1.187 295 W CA -0.948 56.171 57.345 -0.375 0.000 1.166 295 W CB 1.006 29.938 29.460 -0.881 0.000 1.437 295 W HN 0.514 nan 8.180 nan 0.000 0.551 296 L N 3.507 124.809 121.223 0.131 0.000 2.362 296 L HA 0.464 4.803 4.340 -0.001 0.000 0.275 296 L C -0.878 176.116 176.870 0.206 0.000 0.998 296 L CA -1.069 53.859 54.840 0.147 0.000 0.820 296 L CB 1.920 43.993 42.059 0.023 0.000 1.270 296 L HN 0.300 nan 8.230 nan 0.000 0.415 297 L N 4.108 125.501 121.223 0.283 0.000 2.294 297 L HA 0.527 4.866 4.340 -0.001 0.000 0.283 297 L C -0.370 176.551 176.870 0.085 0.000 1.015 297 L CA -0.410 54.522 54.840 0.153 0.000 0.831 297 L CB 1.151 43.284 42.059 0.124 0.000 1.217 297 L HN 0.510 nan 8.230 nan 0.000 0.420 298 R N 3.219 123.747 120.500 0.048 0.000 2.229 298 R HA 0.638 4.978 4.340 -0.001 0.000 0.328 298 R C -0.552 175.743 176.300 -0.008 0.000 1.009 298 R CA 0.002 56.110 56.100 0.013 0.000 0.864 298 R CB 0.679 30.982 30.300 0.005 0.000 1.085 298 R HN 0.807 nan 8.270 nan 0.000 0.453 299 S N 2.021 117.699 115.700 -0.035 0.000 2.654 299 S HA 0.371 4.841 4.470 -0.001 0.000 0.283 299 S C -0.184 174.378 174.600 -0.064 0.000 1.180 299 S CA -0.844 57.320 58.200 -0.060 0.000 1.021 299 S CB 1.629 64.781 63.200 -0.081 0.000 1.018 299 S HN 0.550 nan 8.310 nan 0.000 0.532 300 S N 0.912 116.569 115.700 -0.072 0.000 2.474 300 S HA 0.507 4.976 4.470 -0.001 0.000 0.276 300 S C -0.081 174.462 174.600 -0.095 0.000 1.227 300 S CA -0.566 57.592 58.200 -0.070 0.000 1.050 300 S CB -0.800 62.360 63.200 -0.067 0.000 0.939 300 S HN 1.128 nan 8.310 nan 0.000 0.490 301 V N 3.674 123.535 119.914 -0.088 0.000 3.103 301 V HA 0.638 4.758 4.120 -0.001 0.000 0.318 301 V C 0.740 176.768 176.094 -0.110 0.000 1.114 301 V CA -0.917 61.303 62.300 -0.133 0.000 1.020 301 V CB 1.479 33.243 31.823 -0.097 0.000 1.085 301 V HN 0.719 nan 8.190 nan 0.000 0.446 302 N N 1.471 120.048 118.700 -0.204 0.000 2.216 302 N HA 0.046 4.786 4.740 -0.001 0.000 0.183 302 N C 0.067 175.592 175.510 0.026 0.000 1.017 302 N CA 1.673 54.650 53.050 -0.122 0.000 0.861 302 N CB -0.352 38.001 38.487 -0.223 0.000 0.986 302 N HN 1.066 nan 8.380 nan 0.000 0.428 303 D N -2.371 118.122 120.400 0.156 0.000 2.692 303 D HA 0.128 4.767 4.640 -0.001 0.000 0.303 303 D C 0.460 176.881 176.300 0.201 0.000 1.278 303 D CA -0.707 53.396 54.000 0.172 0.000 0.852 303 D CB 0.414 41.319 40.800 0.174 0.000 1.375 303 D HN -0.129 nan 8.370 nan 0.000 0.453 304 I N 0.352 120.997 120.570 0.125 0.000 2.567 304 I HA -0.197 3.973 4.170 -0.001 0.000 0.257 304 I C 1.722 177.903 176.117 0.106 0.000 1.184 304 I CA 1.698 63.057 61.300 0.099 0.000 1.451 304 I CB -0.012 38.026 38.000 0.064 0.000 1.089 304 I HN 0.528 nan 8.210 nan 0.000 0.441 305 S N -0.453 115.295 115.700 0.080 0.000 2.507 305 S HA -0.163 4.307 4.470 -0.001 0.000 0.235 305 S C 1.431 176.012 174.600 -0.032 0.000 0.988 305 S CA 0.719 58.910 58.200 -0.016 0.000 0.944 305 S CB -0.565 62.549 63.200 -0.144 0.000 0.762 305 S HN 0.600 nan 8.310 nan 0.000 0.526 306 Y N 1.036 121.402 120.300 0.110 0.000 2.458 306 Y HA 0.314 4.863 4.550 -0.000 0.000 0.256 306 Y C 1.803 177.613 175.900 -0.151 0.000 1.159 306 Y CA -0.373 57.730 58.100 0.006 0.000 1.261 306 Y CB -0.217 38.207 38.460 -0.061 0.000 1.119 306 Y HN 0.309 nan 8.280 nan 0.000 0.524 307 D N 0.721 121.191 120.400 0.116 0.000 2.182 307 D HA -0.225 4.415 4.640 -0.001 0.000 0.201 307 D C 2.051 178.350 176.300 -0.001 0.000 0.986 307 D CA 1.708 55.736 54.000 0.048 0.000 0.847 307 D CB -0.201 40.650 40.800 0.086 0.000 0.942 307 D HN 0.503 nan 8.370 nan 0.000 0.467 308 W N 1.977 123.300 121.300 0.038 0.000 2.331 308 W HA -0.178 4.482 4.660 -0.000 0.000 0.291 308 W C 1.111 177.650 176.519 0.033 0.000 1.214 308 W CA 1.196 58.555 57.345 0.023 0.000 1.228 308 W CB -0.831 28.633 29.460 0.006 0.000 1.135 308 W HN 0.172 nan 8.180 nan 0.000 0.537 309 K N 0.531 120.331 120.400 -0.999 0.000 2.387 309 K HA 0.463 4.782 4.320 -0.001 0.000 0.198 309 K C 1.521 177.873 176.600 -0.414 0.000 1.022 309 K CA 0.633 56.345 56.287 -0.958 0.000 1.128 309 K CB 0.022 31.564 32.500 -1.597 0.000 0.853 309 K HN -0.017 nan 8.250 nan 0.000 0.523 310 A N 0.953 123.622 122.820 -0.252 0.000 2.275 310 A HA 0.134 4.454 4.320 -0.001 0.000 0.212 310 A C 0.087 177.627 177.584 -0.073 0.000 1.201 310 A CA 0.097 52.048 52.037 -0.143 0.000 0.843 310 A CB 0.180 19.120 19.000 -0.100 0.000 0.873 310 A HN 0.239 nan 8.150 nan 0.000 0.492 311 T N 0.959 115.483 114.554 -0.051 0.000 2.847 311 T HA 0.457 4.807 4.350 -0.001 0.000 0.291 311 T C -0.298 174.408 174.700 0.011 0.000 0.998 311 T CA -0.465 61.632 62.100 -0.005 0.000 0.967 311 T CB 1.221 70.091 68.868 0.002 0.000 0.954 311 T HN 0.370 nan 8.240 nan 0.000 0.441 312 R N 1.372 121.908 120.500 0.059 0.000 2.536 312 R HA 0.813 5.152 4.340 -0.001 0.000 0.279 312 R C -0.739 175.591 176.300 0.051 0.000 1.001 312 R CA -0.818 55.336 56.100 0.090 0.000 1.027 312 R CB 1.795 32.213 30.300 0.197 0.000 1.096 312 R HN 0.381 nan 8.270 nan 0.000 0.502 313 V N 0.687 120.493 119.914 -0.180 0.000 2.962 313 V HA 0.925 5.044 4.120 -0.001 0.000 0.313 313 V C -0.512 174.922 176.094 -1.099 0.000 1.099 313 V CA -0.137 61.837 62.300 -0.543 0.000 0.971 313 V CB 2.022 33.663 31.823 -0.303 0.000 1.028 313 V HN 0.946 nan 8.190 nan 0.000 0.430 314 G N 3.155 110.876 108.800 -1.797 0.000 2.488 314 G HA2 0.521 4.480 3.960 -0.001 0.000 0.301 314 G HA3 0.521 4.480 3.960 -0.001 0.000 0.301 314 G C -1.837 172.372 174.900 -1.150 0.000 1.339 314 G CA -0.100 44.118 45.100 -1.470 0.000 0.803 314 G HN 1.461 nan 8.290 nan 0.000 0.482 315 Y N -0.756 119.278 120.300 -0.444 0.000 2.587 315 Y HA 0.854 5.403 4.550 -0.000 0.000 0.337 315 Y C -0.492 175.628 175.900 0.367 0.000 1.065 315 Y CA -1.357 56.716 58.100 -0.044 0.000 1.126 315 Y CB 1.832 40.295 38.460 0.006 0.000 1.279 315 Y HN 0.575 nan 8.280 nan 0.000 0.489 316 N N 1.097 120.088 118.700 0.485 0.000 2.367 316 N HA 0.310 5.050 4.740 -0.001 0.000 0.278 316 N C -2.182 173.558 175.510 0.384 0.000 1.117 316 N CA -1.052 52.173 53.050 0.292 0.000 0.867 316 N CB 1.410 40.077 38.487 0.301 0.000 1.649 316 N HN 0.576 nan 8.380 nan 0.000 0.479 317 N N 1.504 120.345 118.700 0.236 0.000 2.408 317 N HA 0.422 5.162 4.740 -0.001 0.000 0.280 317 N C -1.468 174.125 175.510 0.138 0.000 1.002 317 N CA -0.112 53.112 53.050 0.290 0.000 0.907 317 N CB 1.081 39.742 38.487 0.290 0.000 1.161 317 N HN 0.310 nan 8.380 nan 0.000 0.488 318 F N 0.320 120.416 119.950 0.244 0.000 2.480 318 F HA 0.468 4.994 4.527 -0.001 0.000 0.329 318 F C 1.104 177.128 175.800 0.374 0.000 1.091 318 F CA -0.583 57.569 58.000 0.254 0.000 0.972 318 F CB 1.731 40.804 39.000 0.121 0.000 1.150 318 F HN 0.259 nan 8.300 nan 0.000 0.467 319 T N -0.588 114.317 114.554 0.585 0.000 2.916 319 T HA 0.593 4.943 4.350 -0.001 0.000 0.292 319 T C -0.388 174.526 174.700 0.356 0.000 1.055 319 T CA -1.279 61.112 62.100 0.486 0.000 1.009 319 T CB 1.522 70.538 68.868 0.247 0.000 1.118 319 T HN 0.496 nan 8.240 nan 0.000 0.497 320 R N 0.734 121.204 120.500 -0.051 0.000 2.491 320 R HA 0.289 4.629 4.340 -0.001 0.000 0.283 320 R C -0.496 175.671 176.300 -0.222 0.000 1.072 320 R CA -0.850 54.955 56.100 -0.492 0.000 1.048 320 R CB 0.236 30.149 30.300 -0.645 0.000 0.983 320 R HN 0.347 nan 8.270 nan 0.000 0.450 321 L N 3.457 124.540 121.223 -0.234 0.000 2.485 321 L HA -0.002 4.338 4.340 -0.001 0.000 0.279 321 L C 0.624 177.406 176.870 -0.146 0.000 1.124 321 L CA 1.083 55.843 54.840 -0.133 0.000 0.888 321 L CB -0.432 41.563 42.059 -0.107 0.000 1.217 321 L HN 0.935 nan 8.230 nan 0.000 0.464 322 S N 0.000 115.640 115.700 -0.100 0.000 2.498 322 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 322 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 322 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517