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 1ij8_1_B DATA FIRST_RESID 202 DATA SEQUENCE RKcSLTGKWT NDLGSNMTIG AVNSRGEFTG TYTTAVTXXX NEIKESPLHG DATA SEQUENCE TENTINKRTQ PTFGFTVNWK FSESTTVFTG QcFIDRNGKE VLKTMWLLRS DATA SEQUENCE SVNDIGDDWK ATRVGINIFT RL 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 202 R HA 0.000 nan 4.340 nan 0.000 0.208 202 R C 0.000 176.321 176.300 0.035 0.000 0.893 202 R CA 0.000 56.117 56.100 0.028 0.000 0.921 202 R CB 0.000 30.314 30.300 0.023 0.000 0.687 203 K N -0.475 119.944 120.400 0.032 0.000 2.318 203 K HA 0.621 4.941 4.320 -0.000 0.000 0.249 203 K C -1.090 175.537 176.600 0.045 0.000 0.942 203 K CA -0.871 55.437 56.287 0.036 0.000 0.808 203 K CB 2.721 35.235 32.500 0.024 0.000 1.189 203 K HN 0.502 nan 8.250 nan 0.000 0.428 204 c N 1.864 120.497 118.600 0.054 0.000 2.482 204 c HA 0.347 4.917 4.570 -0.000 0.000 0.378 204 c C 0.470 174.589 174.090 0.048 0.000 1.284 204 c CA 0.074 56.450 56.329 0.078 0.000 1.826 204 c CB -0.388 42.173 42.510 0.085 0.000 2.473 204 c HN 0.741 nan 8.230 nan 0.000 0.562 205 S N 4.552 120.295 115.700 0.071 0.000 2.472 205 S HA 0.513 4.983 4.470 -0.000 0.000 0.303 205 S C 0.751 175.395 174.600 0.073 0.000 1.099 205 S CA -0.807 57.408 58.200 0.026 0.000 1.077 205 S CB 0.959 64.163 63.200 0.007 0.000 1.031 205 S HN 0.789 nan 8.310 nan 0.000 0.487 206 L N 2.790 123.946 121.223 -0.111 0.000 2.156 206 L HA 0.044 4.384 4.340 -0.000 0.000 0.208 206 L C 1.157 177.998 176.870 -0.048 0.000 1.095 206 L CA 0.564 55.247 54.840 -0.261 0.000 0.770 206 L CB -0.703 40.911 42.059 -0.741 0.000 0.914 206 L HN 0.582 nan 8.230 nan 0.000 0.439 207 T N 0.774 115.268 114.554 -0.100 0.000 2.908 207 T HA 0.378 4.728 4.350 -0.000 0.000 0.301 207 T C 0.472 175.148 174.700 -0.039 0.000 1.019 207 T CA 0.837 62.891 62.100 -0.078 0.000 1.152 207 T CB 0.689 69.508 68.868 -0.081 0.000 0.966 207 T HN 0.614 nan 8.240 nan 0.000 0.540 208 G N 2.640 111.396 108.800 -0.074 0.000 2.325 208 G HA2 0.152 4.112 3.960 -0.000 0.000 0.285 208 G HA3 0.152 4.112 3.960 -0.000 0.000 0.285 208 G C -1.820 172.932 174.900 -0.247 0.000 1.303 208 G CA -1.116 43.853 45.100 -0.218 0.000 0.970 208 G HN 0.643 nan 8.290 nan 0.000 0.490 209 K N -0.496 119.654 120.400 -0.417 0.000 2.206 209 K HA 0.654 4.974 4.320 -0.000 0.000 0.264 209 K C -1.285 175.040 176.600 -0.459 0.000 0.967 209 K CA -0.386 55.733 56.287 -0.281 0.000 0.844 209 K CB 1.782 34.168 32.500 -0.189 0.000 1.099 209 K HN 0.478 nan 8.250 nan 0.000 0.441 210 W N 0.188 121.454 121.300 -0.057 0.000 2.975 210 W HA 0.512 5.172 4.660 0.000 0.000 0.342 210 W C -0.188 176.386 176.519 0.092 0.000 1.168 210 W CA -0.712 56.658 57.345 0.042 0.000 1.141 210 W CB 2.078 31.587 29.460 0.083 0.000 1.445 210 W HN 0.327 nan 8.180 nan 0.000 0.560 211 T N 1.568 116.354 114.554 0.385 0.000 2.909 211 T HA 0.463 4.813 4.350 -0.000 0.000 0.299 211 T C -0.698 174.047 174.700 0.076 0.000 1.073 211 T CA -0.615 61.594 62.100 0.181 0.000 0.999 211 T CB 0.636 69.551 68.868 0.078 0.000 1.098 211 T HN 0.510 nan 8.240 nan 0.000 0.477 212 N N 1.706 120.300 118.700 -0.176 0.000 2.671 212 N HA 0.335 5.075 4.740 -0.000 0.000 0.303 212 N C 0.856 176.275 175.510 -0.151 0.000 1.277 212 N CA -0.526 52.279 53.050 -0.408 0.000 0.933 212 N CB 0.399 38.304 38.487 -0.969 0.000 1.190 212 N HN 0.636 nan 8.380 nan 0.000 0.600 213 D N -0.736 119.594 120.400 -0.117 0.000 2.310 213 D HA -0.110 4.530 4.640 -0.000 0.000 0.212 213 D C 0.943 177.245 176.300 0.002 0.000 0.965 213 D CA 0.733 54.721 54.000 -0.021 0.000 0.879 213 D CB -0.078 40.731 40.800 0.014 0.000 0.921 213 D HN 0.314 nan 8.370 nan 0.000 0.510 214 L N -0.405 120.818 121.223 -0.000 0.000 2.529 214 L HA 0.312 4.652 4.340 -0.000 0.000 0.223 214 L C 2.023 178.907 176.870 0.023 0.000 1.113 214 L CA 0.958 55.818 54.840 0.034 0.000 0.861 214 L CB 0.148 42.251 42.059 0.074 0.000 1.012 214 L HN 0.348 nan 8.230 nan 0.000 0.461 215 G N -1.828 106.974 108.800 0.002 0.000 2.179 215 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 215 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 215 G C 0.500 175.407 174.900 0.011 0.000 0.990 215 G CA 0.187 45.291 45.100 0.007 0.000 0.646 215 G HN 0.247 nan 8.290 nan 0.000 0.517 216 S N 1.190 116.902 115.700 0.020 0.000 2.592 216 S HA 0.562 5.032 4.470 -0.000 0.000 0.271 216 S C 0.245 174.813 174.600 -0.052 0.000 1.326 216 S CA -0.365 57.849 58.200 0.022 0.000 1.024 216 S CB 0.894 64.178 63.200 0.140 0.000 0.921 216 S HN 0.458 nan 8.310 nan 0.000 0.527 217 N N 1.517 120.158 118.700 -0.099 0.000 2.384 217 N HA 0.552 5.291 4.740 -0.000 0.000 0.301 217 N C -0.873 174.503 175.510 -0.223 0.000 1.133 217 N CA -0.494 52.509 53.050 -0.078 0.000 0.853 217 N CB 1.757 40.225 38.487 -0.032 0.000 1.241 217 N HN 0.581 nan 8.380 nan 0.000 0.502 218 M N 0.461 120.003 119.600 -0.098 0.000 2.378 218 M HA 0.330 4.810 4.480 -0.000 0.000 0.289 218 M C -1.607 174.671 176.300 -0.037 0.000 1.136 218 M CA -0.329 54.865 55.300 -0.177 0.000 0.917 218 M CB 1.876 34.305 32.600 -0.284 0.000 1.669 218 M HN 0.299 nan 8.290 nan 0.000 0.461 219 T N 5.732 120.238 114.554 -0.081 0.000 2.786 219 T HA 0.627 4.977 4.350 -0.000 0.000 0.283 219 T C -0.666 173.974 174.700 -0.099 0.000 0.992 219 T CA -0.397 61.670 62.100 -0.056 0.000 0.954 219 T CB 0.844 69.678 68.868 -0.057 0.000 0.934 219 T HN 0.538 nan 8.240 nan 0.000 0.440 220 I N 2.298 122.813 120.570 -0.091 0.000 2.474 220 I HA 0.551 4.721 4.170 -0.000 0.000 0.294 220 I C 1.061 177.115 176.117 -0.105 0.000 1.005 220 I CA -0.816 60.386 61.300 -0.163 0.000 1.113 220 I CB 1.905 39.691 38.000 -0.356 0.000 1.289 220 I HN 0.694 nan 8.210 nan 0.000 0.436 221 G N 3.340 112.106 108.800 -0.058 0.000 2.510 221 G HA2 0.604 4.564 3.960 -0.000 0.000 0.280 221 G HA3 0.604 4.564 3.960 -0.000 0.000 0.280 221 G C -0.182 174.702 174.900 -0.026 0.000 1.386 221 G CA -0.470 44.613 45.100 -0.028 0.000 1.047 221 G HN 0.754 nan 8.290 nan 0.000 0.527 222 A N -1.276 121.541 122.820 -0.003 0.000 2.425 222 A HA 0.457 4.777 4.320 -0.000 0.000 0.242 222 A C 0.415 178.025 177.584 0.044 0.000 1.077 222 A CA 0.174 52.212 52.037 0.001 0.000 0.781 222 A CB 0.213 19.215 19.000 0.005 0.000 1.020 222 A HN 1.708 nan 8.150 nan 0.000 0.494 223 V N 1.578 121.515 119.914 0.038 0.000 2.347 223 V HA 0.471 4.591 4.120 -0.000 0.000 0.280 223 V C 0.122 176.257 176.094 0.069 0.000 1.021 223 V CA -0.977 61.381 62.300 0.097 0.000 0.847 223 V CB 0.133 32.002 31.823 0.077 0.000 0.990 223 V HN 1.007 nan 8.190 nan 0.000 0.444 224 N N 4.277 123.021 118.700 0.073 0.000 2.262 224 N HA 0.062 4.802 4.740 -0.000 0.000 0.260 224 N C 1.453 176.988 175.510 0.042 0.000 1.305 224 N CA 0.297 53.374 53.050 0.046 0.000 0.913 224 N CB -0.067 38.441 38.487 0.036 0.000 1.116 224 N HN 0.759 nan 8.380 nan 0.000 0.512 225 S N -1.196 114.522 115.700 0.029 0.000 2.399 225 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 225 S C 1.470 176.087 174.600 0.029 0.000 1.022 225 S CA 0.639 58.854 58.200 0.026 0.000 0.983 225 S CB -0.415 62.795 63.200 0.017 0.000 0.803 225 S HN 0.573 nan 8.310 nan 0.000 0.480 226 R N 0.906 121.423 120.500 0.029 0.000 2.313 226 R HA 0.240 4.580 4.340 -0.000 0.000 0.199 226 R C 1.555 177.880 176.300 0.041 0.000 0.958 226 R CA 0.423 56.539 56.100 0.026 0.000 1.047 226 R CB -0.356 29.951 30.300 0.013 0.000 0.955 226 R HN 0.632 nan 8.270 nan 0.000 0.481 227 G N 1.242 110.081 108.800 0.065 0.000 2.159 227 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.256 227 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.256 227 G C -0.269 174.719 174.900 0.147 0.000 0.977 227 G CA -0.014 45.152 45.100 0.110 0.000 0.652 227 G HN 0.393 nan 8.290 nan 0.000 0.531 228 E N -0.465 119.782 120.200 0.078 0.000 2.343 228 E HA 0.667 5.017 4.350 -0.000 0.000 0.269 228 E C 0.093 176.755 176.600 0.102 0.000 1.047 228 E CA -0.222 56.175 56.400 -0.004 0.000 0.874 228 E CB 0.665 30.345 29.700 -0.035 0.000 1.033 228 E HN 0.687 nan 8.360 nan 0.000 0.409 229 F N -1.757 118.201 119.950 0.013 0.000 2.686 229 F HA 0.676 5.204 4.527 0.001 0.000 0.311 229 F C -0.842 174.951 175.800 -0.011 0.000 1.128 229 F CA -0.861 57.127 58.000 -0.020 0.000 0.946 229 F CB 1.337 40.293 39.000 -0.073 0.000 1.336 229 F HN 0.193 nan 8.300 nan 0.000 0.457 230 T N 0.083 114.756 114.554 0.198 0.000 2.887 230 T HA 0.915 5.265 4.350 -0.000 0.000 0.292 230 T C -0.406 174.305 174.700 0.017 0.000 1.087 230 T CA -0.340 61.784 62.100 0.040 0.000 1.009 230 T CB 1.862 70.767 68.868 0.063 0.000 1.203 230 T HN 1.326 nan 8.240 nan 0.000 0.518 231 G N 0.021 108.745 108.800 -0.126 0.000 2.494 231 G HA2 0.583 4.543 3.960 -0.000 0.000 0.308 231 G HA3 0.583 4.543 3.960 -0.000 0.000 0.308 231 G C -1.615 173.200 174.900 -0.142 0.000 1.263 231 G CA -0.491 44.539 45.100 -0.117 0.000 0.840 231 G HN 0.750 nan 8.290 nan 0.000 0.479 232 T N -0.243 114.249 114.554 -0.103 0.000 2.912 232 T HA 0.566 4.916 4.350 -0.000 0.000 0.299 232 T C -1.957 172.742 174.700 -0.002 0.000 1.052 232 T CA -0.190 61.882 62.100 -0.046 0.000 0.996 232 T CB 1.866 70.723 68.868 -0.020 0.000 1.070 232 T HN 0.484 nan 8.240 nan 0.000 0.465 233 Y N 1.764 122.032 120.300 -0.054 0.000 2.328 233 Y HA 0.524 5.075 4.550 0.000 0.000 0.336 233 Y C -0.234 175.758 175.900 0.153 0.000 0.960 233 Y CA -0.423 57.693 58.100 0.028 0.000 1.134 233 Y CB 1.444 39.889 38.460 -0.025 0.000 1.166 233 Y HN 0.560 nan 8.280 nan 0.000 0.464 234 T N 4.377 118.984 114.554 0.088 0.000 2.792 234 T HA 0.410 4.760 4.350 -0.000 0.000 0.280 234 T C -0.542 174.279 174.700 0.202 0.000 0.990 234 T CA -0.543 61.660 62.100 0.173 0.000 0.960 234 T CB 1.299 70.204 68.868 0.062 0.000 0.939 234 T HN 0.641 nan 8.240 nan 0.000 0.439 235 T N 1.313 116.044 114.554 0.295 0.000 2.906 235 T HA 0.785 5.135 4.350 -0.000 0.000 0.295 235 T C -0.661 174.083 174.700 0.073 0.000 1.075 235 T CA -0.482 61.753 62.100 0.225 0.000 1.005 235 T CB 1.298 70.367 68.868 0.334 0.000 1.136 235 T HN 0.735 nan 8.240 nan 0.000 0.498 236 A N 1.089 123.920 122.820 0.018 0.000 2.261 236 A HA 0.823 5.143 4.320 -0.000 0.000 0.323 236 A C 0.171 177.693 177.584 -0.103 0.000 1.107 236 A CA -0.524 51.491 52.037 -0.038 0.000 0.883 236 A CB 1.326 20.314 19.000 -0.019 0.000 1.251 236 A HN 1.217 nan 8.150 nan 0.000 0.502 237 V N 0.199 120.045 119.914 -0.112 0.000 3.503 237 V HA 0.311 4.431 4.120 -0.000 0.000 0.426 237 V C 0.002 176.041 176.094 -0.092 0.000 1.555 237 V CA 1.034 63.249 62.300 -0.141 0.000 1.586 237 V CB -1.252 30.435 31.823 -0.228 0.000 1.152 237 V HN 1.463 nan 8.190 nan 0.000 0.571 243 E N 2.570 122.751 120.200 -0.032 0.000 2.081 243 E HA 0.457 4.807 4.350 -0.000 0.000 0.276 243 E C -0.499 176.071 176.600 -0.050 0.000 0.950 243 E CA -0.561 55.816 56.400 -0.039 0.000 0.776 243 E CB 0.495 30.164 29.700 -0.052 0.000 1.094 243 E HN 0.496 nan 8.360 nan 0.000 0.402 244 I N 0.923 121.476 120.570 -0.028 0.000 2.562 244 I HA 0.605 4.775 4.170 -0.000 0.000 0.301 244 I C -0.967 175.153 176.117 0.006 0.000 1.003 244 I CA -1.213 60.077 61.300 -0.015 0.000 1.127 244 I CB 1.689 39.697 38.000 0.014 0.000 1.304 244 I HN 0.144 nan 8.210 nan 0.000 0.446 245 K N 3.094 123.509 120.400 0.025 0.000 2.156 245 K HA 0.558 4.878 4.320 -0.000 0.000 0.250 245 K C -1.108 175.643 176.600 0.253 0.000 0.955 245 K CA -0.598 55.766 56.287 0.128 0.000 0.855 245 K CB 1.510 34.054 32.500 0.073 0.000 1.101 245 K HN 0.684 nan 8.250 nan 0.000 0.434 246 E N 0.418 120.783 120.200 0.275 0.000 2.241 246 E HA 0.461 4.811 4.350 -0.000 0.000 0.263 246 E C -1.296 175.455 176.600 0.251 0.000 0.882 246 E CA -0.387 56.158 56.400 0.241 0.000 0.769 246 E CB 1.171 30.954 29.700 0.140 0.000 1.185 246 E HN 0.515 nan 8.360 nan 0.000 0.415 247 S N 4.787 120.636 115.700 0.247 0.000 2.526 247 S HA 0.581 5.051 4.470 -0.000 0.000 0.293 247 S C -2.634 171.962 174.600 -0.008 0.000 1.092 247 S CA -1.266 57.002 58.200 0.113 0.000 0.980 247 S CB 1.868 65.112 63.200 0.074 0.000 1.048 247 S HN 0.466 nan 8.310 nan 0.000 0.483 248 P HA 0.423 nan 4.420 nan 0.000 0.277 248 P C -1.242 175.881 177.300 -0.295 0.000 1.240 248 P CA -0.609 62.388 63.100 -0.172 0.000 0.798 248 P CB 0.658 32.284 31.700 -0.123 0.000 0.979 249 L N 0.853 121.823 121.223 -0.422 0.000 2.371 249 L HA 0.685 5.025 4.340 -0.000 0.000 0.262 249 L C -1.262 175.235 176.870 -0.621 0.000 1.006 249 L CA -0.616 53.998 54.840 -0.377 0.000 0.818 249 L CB 1.836 43.767 42.059 -0.214 0.000 1.354 249 L HN 0.475 nan 8.230 nan 0.000 0.415 250 H N 0.968 119.998 119.070 -0.067 0.000 2.865 250 H HA 0.839 5.396 4.556 0.001 0.000 0.362 250 H C -0.357 174.826 175.328 -0.243 0.000 1.114 250 H CA -0.112 55.833 56.048 -0.173 0.000 1.208 250 H CB 2.536 32.218 29.762 -0.133 0.000 1.727 250 H HN 1.135 nan 8.280 nan 0.000 0.534 251 G N 0.430 108.885 108.800 -0.576 0.000 2.619 251 G HA2 0.522 4.482 3.960 -0.000 0.000 0.305 251 G HA3 0.522 4.482 3.960 -0.000 0.000 0.305 251 G C -1.082 173.232 174.900 -0.977 0.000 1.330 251 G CA -0.488 44.235 45.100 -0.627 0.000 0.789 251 G HN 0.669 nan 8.290 nan 0.000 0.487 252 T N -2.494 111.824 114.554 -0.393 0.000 2.903 252 T HA 0.723 5.073 4.350 -0.000 0.000 0.299 252 T C -1.102 173.811 174.700 0.355 0.000 1.093 252 T CA -0.664 61.397 62.100 -0.066 0.000 1.002 252 T CB 2.572 71.431 68.868 -0.014 0.000 1.127 252 T HN 0.739 nan 8.240 nan 0.000 0.488 253 E N 1.777 122.206 120.200 0.382 0.000 2.183 253 E HA 0.256 4.606 4.350 -0.000 0.000 0.271 253 E C -0.681 176.032 176.600 0.190 0.000 0.919 253 E CA -0.838 55.771 56.400 0.348 0.000 0.781 253 E CB 1.177 31.039 29.700 0.269 0.000 1.140 253 E HN 0.644 nan 8.360 nan 0.000 0.402 254 N N 2.758 121.549 118.700 0.153 0.000 2.475 254 N HA -0.025 4.715 4.740 -0.000 0.000 0.267 254 N C 0.432 175.984 175.510 0.070 0.000 1.169 254 N CA 0.498 53.601 53.050 0.087 0.000 0.947 254 N CB 1.208 39.731 38.487 0.059 0.000 1.061 254 N HN 0.643 nan 8.380 nan 0.000 0.466 255 T N 0.889 115.476 114.554 0.055 0.000 3.086 255 T HA 0.179 4.529 4.350 -0.000 0.000 0.250 255 T C 1.107 175.826 174.700 0.031 0.000 1.074 255 T CA -0.363 61.763 62.100 0.043 0.000 0.988 255 T CB 0.072 68.964 68.868 0.040 0.000 0.988 255 T HN 0.322 nan 8.240 nan 0.000 0.530 256 I N 3.758 124.345 120.570 0.028 0.000 2.741 256 I HA 0.077 4.247 4.170 -0.000 0.000 0.288 256 I C 0.506 176.635 176.117 0.020 0.000 1.192 256 I CA 0.399 61.711 61.300 0.021 0.000 1.426 256 I CB -0.998 37.013 38.000 0.018 0.000 1.367 256 I HN 0.408 nan 8.210 nan 0.000 0.563 257 N N 4.494 123.205 118.700 0.018 0.000 2.753 257 N HA -0.196 4.544 4.740 -0.000 0.000 0.251 257 N C 0.035 175.557 175.510 0.019 0.000 1.097 257 N CA 0.540 53.600 53.050 0.018 0.000 0.786 257 N CB -0.677 37.820 38.487 0.018 0.000 1.137 257 N HN 0.571 nan 8.380 nan 0.000 0.566 258 K N -0.282 120.131 120.400 0.021 0.000 3.264 258 K HA -0.246 4.074 4.320 -0.000 0.000 0.267 258 K C 0.217 176.830 176.600 0.022 0.000 0.886 258 K CA 1.004 57.304 56.287 0.022 0.000 0.665 258 K CB -0.978 31.533 32.500 0.019 0.000 1.447 258 K HN 0.372 nan 8.250 nan 0.000 0.464 259 R N -0.018 120.495 120.500 0.022 0.000 2.734 259 R HA 0.004 4.344 4.340 -0.000 0.000 0.266 259 R C 1.948 178.261 176.300 0.022 0.000 1.044 259 R CA 0.674 56.788 56.100 0.022 0.000 1.128 259 R CB -0.265 30.046 30.300 0.018 0.000 1.010 259 R HN 0.450 nan 8.270 nan 0.000 0.461 260 T N -1.792 112.778 114.554 0.027 0.000 3.088 260 T HA -0.005 4.345 4.350 -0.000 0.000 0.259 260 T C 0.500 175.216 174.700 0.026 0.000 1.122 260 T CA 0.551 62.669 62.100 0.030 0.000 1.095 260 T CB 0.199 69.090 68.868 0.040 0.000 0.930 260 T HN 0.518 nan 8.240 nan 0.000 0.508 261 Q N 2.232 122.038 119.800 0.010 0.000 3.064 261 Q HA 0.324 4.664 4.340 -0.000 0.000 0.258 261 Q C -2.847 173.103 176.000 -0.084 0.000 0.972 261 Q CA -2.003 53.774 55.803 -0.043 0.000 0.761 261 Q CB 2.048 30.771 28.738 -0.025 0.000 1.281 261 Q HN 0.376 nan 8.270 nan 0.000 0.455 262 P HA 0.029 nan 4.420 nan 0.000 0.276 262 P C -0.037 177.284 177.300 0.035 0.000 1.244 262 P CA -0.020 63.085 63.100 0.008 0.000 0.801 262 P CB 1.231 32.961 31.700 0.050 0.000 1.006 263 T N -0.650 113.917 114.554 0.022 0.000 2.902 263 T HA 0.721 5.071 4.350 -0.000 0.000 0.280 263 T C -0.084 174.693 174.700 0.128 0.000 0.992 263 T CA -0.354 61.719 62.100 -0.044 0.000 1.015 263 T CB 0.374 69.183 68.868 -0.097 0.000 1.044 263 T HN 0.510 nan 8.240 nan 0.000 0.520 264 F N -2.579 117.388 119.950 0.028 0.000 2.817 264 F HA 0.815 5.342 4.527 -0.000 0.000 0.317 264 F C -0.618 175.262 175.800 0.133 0.000 1.168 264 F CA -1.127 56.945 58.000 0.121 0.000 0.911 264 F CB 1.050 40.157 39.000 0.178 0.000 1.337 264 F HN 0.987 nan 8.300 nan 0.000 0.464 265 G N 0.311 109.357 108.800 0.409 0.000 2.720 265 G HA2 0.714 4.674 3.960 -0.000 0.000 0.295 265 G HA3 0.714 4.674 3.960 -0.000 0.000 0.295 265 G C -2.213 172.932 174.900 0.408 0.000 1.437 265 G CA -0.757 44.475 45.100 0.220 0.000 0.886 265 G HN 1.361 nan 8.290 nan 0.000 0.509 266 F N -1.263 118.828 119.950 0.234 0.000 2.668 266 F HA 0.846 5.372 4.527 -0.000 0.000 0.309 266 F C -0.619 175.244 175.800 0.104 0.000 1.117 266 F CA -1.222 56.846 58.000 0.114 0.000 0.951 266 F CB 1.545 40.641 39.000 0.160 0.000 1.323 266 F HN 0.454 nan 8.300 nan 0.000 0.451 267 T N 1.912 116.614 114.554 0.246 0.000 2.829 267 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 267 T C -1.013 173.715 174.700 0.047 0.000 0.999 267 T CA -0.674 61.486 62.100 0.100 0.000 0.983 267 T CB 1.835 70.725 68.868 0.035 0.000 0.968 267 T HN 0.578 nan 8.240 nan 0.000 0.446 268 V N 3.690 123.516 119.914 -0.147 0.000 2.347 268 V HA 0.354 4.474 4.120 -0.000 0.000 0.280 268 V C 0.385 176.061 176.094 -0.697 0.000 1.021 268 V CA -0.904 61.085 62.300 -0.520 0.000 0.847 268 V CB 1.192 32.410 31.823 -1.009 0.000 0.990 268 V HN 0.888 nan 8.190 nan 0.000 0.444 269 N N 5.023 123.439 118.700 -0.474 0.000 2.719 269 N HA 0.195 4.935 4.740 -0.000 0.000 0.243 269 N C -0.519 174.789 175.510 -0.336 0.000 1.104 269 N CA -0.663 52.201 53.050 -0.310 0.000 0.981 269 N CB 0.353 38.773 38.487 -0.112 0.000 1.290 269 N HN 0.663 nan 8.380 nan 0.000 0.513 270 W N 2.902 124.080 121.300 -0.202 0.000 2.295 270 W HA 0.012 4.672 4.660 -0.001 0.000 0.335 270 W C 1.251 177.556 176.519 -0.355 0.000 1.351 270 W CA -0.758 56.336 57.345 -0.420 0.000 1.273 270 W CB 0.529 29.589 29.460 -0.667 0.000 1.214 270 W HN 0.332 nan 8.180 nan 0.000 0.563 271 K N 2.169 122.539 120.400 -0.049 0.000 2.404 271 K HA 0.092 4.412 4.320 -0.000 0.000 0.194 271 K C 0.836 177.492 176.600 0.094 0.000 1.023 271 K CA 0.300 56.612 56.287 0.041 0.000 1.094 271 K CB -0.152 32.421 32.500 0.122 0.000 0.841 271 K HN 0.519 nan 8.250 nan 0.000 0.523 272 F N -1.909 118.138 119.950 0.162 0.000 2.682 272 F HA 0.416 4.943 4.527 0.001 0.000 0.308 272 F C 0.351 176.181 175.800 0.049 0.000 1.093 272 F CA -0.853 57.197 58.000 0.083 0.000 1.244 272 F CB -0.190 38.843 39.000 0.054 0.000 1.052 272 F HN -0.136 nan 8.300 nan 0.000 0.573 273 S N -0.720 114.928 115.700 -0.086 0.000 2.688 273 S HA 0.399 4.869 4.470 -0.000 0.000 0.275 273 S C -0.076 174.512 174.600 -0.019 0.000 1.175 273 S CA -0.775 57.413 58.200 -0.020 0.000 0.818 273 S CB 1.477 64.644 63.200 -0.055 0.000 1.157 273 S HN 0.210 nan 8.310 nan 0.000 0.482 274 E N 0.556 120.757 120.200 0.001 0.000 2.479 274 E HA 0.240 4.590 4.350 -0.000 0.000 0.193 274 E C -0.037 176.579 176.600 0.026 0.000 1.049 274 E CA -0.090 56.317 56.400 0.012 0.000 0.870 274 E CB 0.401 30.107 29.700 0.009 0.000 0.944 274 E HN 0.451 nan 8.360 nan 0.000 0.492 275 S N 0.647 116.369 115.700 0.037 0.000 2.614 275 S HA 0.298 4.768 4.470 -0.000 0.000 0.265 275 S C 0.175 174.916 174.600 0.235 0.000 1.303 275 S CA -0.134 58.121 58.200 0.092 0.000 1.000 275 S CB 1.374 64.589 63.200 0.025 0.000 0.935 275 S HN -0.013 nan 8.310 nan 0.000 0.551 276 T N 1.646 116.324 114.554 0.207 0.000 2.933 276 T HA 0.564 4.914 4.350 -0.000 0.000 0.305 276 T C -0.942 173.851 174.700 0.154 0.000 1.092 276 T CA -0.540 61.639 62.100 0.131 0.000 1.008 276 T CB 1.826 70.708 68.868 0.024 0.000 1.102 276 T HN 0.519 nan 8.240 nan 0.000 0.469 277 T N 2.089 116.690 114.554 0.078 0.000 2.861 277 T HA 0.693 5.043 4.350 -0.000 0.000 0.287 277 T C -0.382 174.317 174.700 -0.003 0.000 1.003 277 T CA -0.730 61.415 62.100 0.075 0.000 0.977 277 T CB 1.405 70.383 68.868 0.183 0.000 0.996 277 T HN 0.633 nan 8.240 nan 0.000 0.448 278 V N 0.392 120.281 119.914 -0.042 0.000 2.680 278 V HA 0.904 5.024 4.120 -0.000 0.000 0.309 278 V C -1.402 174.614 176.094 -0.130 0.000 1.052 278 V CA -1.009 61.272 62.300 -0.032 0.000 0.908 278 V CB 1.251 33.054 31.823 -0.033 0.000 1.001 278 V HN 0.707 nan 8.190 nan 0.000 0.431 279 F N 1.287 120.991 119.950 -0.410 0.000 2.563 279 F HA 0.862 5.389 4.527 -0.000 0.000 0.316 279 F C 0.379 175.926 175.800 -0.421 0.000 1.076 279 F CA -0.442 57.303 58.000 -0.425 0.000 0.921 279 F CB 2.460 40.946 39.000 -0.857 0.000 1.209 279 F HN 0.799 nan 8.300 nan 0.000 0.462 280 T N 0.522 115.009 114.554 -0.112 0.000 2.923 280 T HA 0.804 5.154 4.350 -0.000 0.000 0.311 280 T C -0.569 173.898 174.700 -0.388 0.000 1.183 280 T CA -0.110 61.813 62.100 -0.295 0.000 1.020 280 T CB 1.533 70.283 68.868 -0.196 0.000 1.165 280 T HN 1.096 nan 8.240 nan 0.000 0.482 281 G N 1.743 110.063 108.800 -0.800 0.000 2.348 281 G HA2 0.521 4.481 3.960 -0.000 0.000 0.296 281 G HA3 0.521 4.481 3.960 -0.000 0.000 0.296 281 G C -1.962 172.503 174.900 -0.726 0.000 1.258 281 G CA -0.509 44.247 45.100 -0.573 0.000 0.868 281 G HN 0.798 nan 8.290 nan 0.000 0.488 282 Q N -1.313 118.284 119.800 -0.338 0.000 2.359 282 Q HA 0.524 4.864 4.340 -0.000 0.000 0.274 282 Q C -1.312 174.557 176.000 -0.219 0.000 1.074 282 Q CA -0.710 54.883 55.803 -0.351 0.000 0.810 282 Q CB 2.585 30.885 28.738 -0.730 0.000 1.342 282 Q HN 0.751 nan 8.270 nan 0.000 0.427 283 c N 5.048 123.581 118.600 -0.112 0.000 2.256 283 c HA 0.554 5.124 4.570 -0.000 0.000 0.333 283 c C -0.908 173.083 174.090 -0.165 0.000 1.183 283 c CA -0.375 55.915 56.329 -0.064 0.000 1.692 283 c CB -1.603 40.877 42.510 -0.050 0.000 2.274 283 c HN 0.642 nan 8.230 nan 0.000 0.509 284 F N 5.376 125.402 119.950 0.126 0.000 2.440 284 F HA 0.619 5.146 4.527 0.000 0.000 0.328 284 F C 0.505 176.371 175.800 0.110 0.000 1.070 284 F CA -1.055 57.009 58.000 0.107 0.000 1.011 284 F CB 0.857 39.915 39.000 0.098 0.000 1.226 284 F HN 0.206 nan 8.300 nan 0.000 0.491 285 I N 2.152 122.922 120.570 0.333 0.000 2.330 285 I HA 0.144 4.314 4.170 -0.000 0.000 0.286 285 I C 0.060 176.280 176.117 0.173 0.000 1.025 285 I CA -0.577 60.846 61.300 0.205 0.000 1.197 285 I CB 0.290 38.378 38.000 0.147 0.000 1.358 285 I HN 0.504 nan 8.210 nan 0.000 0.467 286 D N 4.684 125.172 120.400 0.146 0.000 2.352 286 D HA 0.089 4.729 4.640 -0.000 0.000 0.238 286 D C 1.410 177.742 176.300 0.054 0.000 1.286 286 D CA -0.005 54.044 54.000 0.082 0.000 0.923 286 D CB 1.181 42.030 40.800 0.082 0.000 1.146 286 D HN 0.367 nan 8.370 nan 0.000 0.471 287 R N 0.018 120.534 120.500 0.026 0.000 2.120 287 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 287 R C 1.239 177.556 176.300 0.027 0.000 1.123 287 R CA 1.322 57.434 56.100 0.021 0.000 0.975 287 R CB -0.299 30.005 30.300 0.007 0.000 0.866 287 R HN 0.450 nan 8.270 nan 0.000 0.446 288 N N -0.566 118.153 118.700 0.032 0.000 2.383 288 N HA 0.041 4.781 4.740 -0.000 0.000 0.192 288 N C 0.936 176.468 175.510 0.037 0.000 1.141 288 N CA 0.833 53.901 53.050 0.031 0.000 0.851 288 N CB 0.668 39.173 38.487 0.030 0.000 0.976 288 N HN 0.258 nan 8.380 nan 0.000 0.465 289 G N -0.497 108.331 108.800 0.047 0.000 2.199 289 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 289 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 289 G C -0.133 174.803 174.900 0.061 0.000 0.982 289 G CA 0.139 45.269 45.100 0.050 0.000 0.632 289 G HN 0.465 nan 8.290 nan 0.000 0.529 290 K N 0.886 121.329 120.400 0.071 0.000 2.185 290 K HA 0.441 4.761 4.320 -0.000 0.000 0.271 290 K C 0.244 176.927 176.600 0.138 0.000 1.013 290 K CA -0.335 56.005 56.287 0.087 0.000 0.943 290 K CB 0.882 33.434 32.500 0.087 0.000 0.998 290 K HN 0.368 nan 8.250 nan 0.000 0.468 291 E N 1.154 121.452 120.200 0.164 0.000 2.313 291 E HA 0.226 4.576 4.350 -0.000 0.000 0.276 291 E C -1.196 175.628 176.600 0.373 0.000 1.031 291 E CA -0.394 56.164 56.400 0.263 0.000 0.857 291 E CB 1.660 31.533 29.700 0.289 0.000 1.040 291 E HN 0.097 nan 8.360 nan 0.000 0.408 292 V N 5.184 125.321 119.914 0.371 0.000 2.733 292 V HA 0.330 4.450 4.120 -0.000 0.000 0.306 292 V C -1.514 174.763 176.094 0.305 0.000 1.084 292 V CA -0.675 61.848 62.300 0.370 0.000 0.905 292 V CB 1.465 33.469 31.823 0.301 0.000 1.010 292 V HN 0.538 nan 8.190 nan 0.000 0.424 293 L N 7.069 128.422 121.223 0.216 0.000 2.257 293 L HA 0.600 4.940 4.340 -0.000 0.000 0.290 293 L C -0.212 176.883 176.870 0.375 0.000 1.044 293 L CA -0.672 54.274 54.840 0.177 0.000 0.810 293 L CB 1.311 43.288 42.059 -0.136 0.000 1.193 293 L HN 0.453 nan 8.230 nan 0.000 0.425 294 K N 3.227 123.862 120.400 0.392 0.000 2.253 294 K HA 0.461 4.781 4.320 -0.000 0.000 0.277 294 K C 0.017 176.793 176.600 0.295 0.000 1.053 294 K CA -0.238 56.268 56.287 0.366 0.000 0.892 294 K CB 1.754 34.510 32.500 0.426 0.000 1.102 294 K HN 0.694 nan 8.250 nan 0.000 0.469 295 T N -0.131 114.626 114.554 0.338 0.000 2.901 295 T HA 0.735 5.085 4.350 -0.000 0.000 0.293 295 T C -0.050 174.785 174.700 0.225 0.000 1.084 295 T CA -0.942 61.337 62.100 0.298 0.000 1.008 295 T CB 1.585 70.787 68.868 0.558 0.000 1.170 295 T HN 0.346 nan 8.240 nan 0.000 0.509 296 M N 2.095 121.755 119.600 0.101 0.000 2.518 296 M HA 0.585 5.065 4.480 -0.000 0.000 0.300 296 M C -1.410 174.828 176.300 -0.102 0.000 1.175 296 M CA -0.727 54.517 55.300 -0.093 0.000 0.890 296 M CB 2.667 35.182 32.600 -0.141 0.000 1.710 296 M HN 0.856 nan 8.290 nan 0.000 0.453 297 W N 2.062 123.214 121.300 -0.248 0.000 3.029 297 W HA 0.799 5.459 4.660 -0.001 0.000 0.339 297 W C -2.615 173.726 176.519 -0.297 0.000 1.198 297 W CA -0.993 56.070 57.345 -0.470 0.000 1.148 297 W CB 0.998 29.824 29.460 -1.057 0.000 1.451 297 W HN 0.514 nan 8.180 nan 0.000 0.564 298 L N 2.977 124.292 121.223 0.153 0.000 2.381 298 L HA 0.415 4.755 4.340 -0.000 0.000 0.274 298 L C -0.955 176.053 176.870 0.231 0.000 0.988 298 L CA -1.033 53.902 54.840 0.159 0.000 0.824 298 L CB 2.020 44.093 42.059 0.025 0.000 1.263 298 L HN 0.282 nan 8.230 nan 0.000 0.410 299 L N 4.304 125.708 121.223 0.302 0.000 2.295 299 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 299 L C -0.272 176.656 176.870 0.097 0.000 1.018 299 L CA -0.354 54.584 54.840 0.163 0.000 0.841 299 L CB 1.030 43.159 42.059 0.118 0.000 1.218 299 L HN 0.495 nan 8.230 nan 0.000 0.424 300 R N 3.257 123.799 120.500 0.071 0.000 2.202 300 R HA 0.576 4.916 4.340 -0.000 0.000 0.334 300 R C -0.680 175.633 176.300 0.022 0.000 1.036 300 R CA 0.077 56.197 56.100 0.035 0.000 0.878 300 R CB 0.660 30.977 30.300 0.027 0.000 1.067 300 R HN 0.750 nan 8.270 nan 0.000 0.457 301 S N 1.822 117.517 115.700 -0.008 0.000 2.646 301 S HA 0.306 4.776 4.470 -0.000 0.000 0.276 301 S C -0.568 174.015 174.600 -0.027 0.000 1.222 301 S CA -0.637 57.548 58.200 -0.024 0.000 1.014 301 S CB 1.461 64.632 63.200 -0.048 0.000 0.991 301 S HN 0.659 nan 8.310 nan 0.000 0.533 302 S N 1.624 117.310 115.700 -0.023 0.000 2.475 302 S HA 0.538 5.008 4.470 -0.000 0.000 0.281 302 S C -0.331 174.249 174.600 -0.033 0.000 1.198 302 S CA -0.751 57.436 58.200 -0.021 0.000 1.063 302 S CB -0.268 62.926 63.200 -0.010 0.000 0.972 302 S HN 0.604 nan 8.310 nan 0.000 0.486 303 V N 3.569 123.462 119.914 -0.036 0.000 2.815 303 V HA 0.631 4.751 4.120 -0.000 0.000 0.314 303 V C 0.491 176.572 176.094 -0.021 0.000 1.064 303 V CA -0.913 61.362 62.300 -0.042 0.000 0.952 303 V CB 1.791 33.574 31.823 -0.066 0.000 1.020 303 V HN 0.816 nan 8.190 nan 0.000 0.439 304 N N 0.881 119.571 118.700 -0.015 0.000 2.395 304 N HA 0.066 4.806 4.740 -0.000 0.000 0.175 304 N C -0.182 175.330 175.510 0.003 0.000 1.029 304 N CA 0.837 53.885 53.050 -0.004 0.000 0.897 304 N CB 0.205 38.692 38.487 -0.001 0.000 0.991 304 N HN 0.928 nan 8.380 nan 0.000 0.441 305 D N -0.082 120.322 120.400 0.006 0.000 2.498 305 D HA 0.218 4.858 4.640 -0.000 0.000 0.247 305 D C 0.814 177.129 176.300 0.025 0.000 1.070 305 D CA -0.574 53.438 54.000 0.019 0.000 0.842 305 D CB 1.849 42.667 40.800 0.030 0.000 1.361 305 D HN -0.139 nan 8.370 nan 0.000 0.484 306 I N 2.589 123.177 120.570 0.029 0.000 2.530 306 I HA -0.112 4.058 4.170 -0.000 0.000 0.257 306 I C 1.630 177.788 176.117 0.068 0.000 1.179 306 I CA 1.376 62.699 61.300 0.038 0.000 1.440 306 I CB 0.126 38.146 38.000 0.033 0.000 1.087 306 I HN 0.576 nan 8.210 nan 0.000 0.440 307 G N -0.400 108.448 108.800 0.079 0.000 2.534 307 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 307 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 307 G C 1.078 176.108 174.900 0.217 0.000 1.128 307 G CA 0.548 45.727 45.100 0.131 0.000 0.784 307 G HN 0.378 nan 8.290 nan 0.000 0.542 308 D N -0.045 120.422 120.400 0.111 0.000 2.340 308 D HA 0.041 4.681 4.640 -0.000 0.000 0.217 308 D C 1.463 177.663 176.300 -0.166 0.000 1.081 308 D CA 0.012 54.009 54.000 -0.005 0.000 0.842 308 D CB 0.418 41.181 40.800 -0.061 0.000 0.934 308 D HN 0.240 nan 8.370 nan 0.000 0.511 309 D N 1.029 121.425 120.400 -0.006 0.000 2.116 309 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 309 D C 2.157 178.422 176.300 -0.060 0.000 0.998 309 D CA 1.253 55.239 54.000 -0.023 0.000 0.836 309 D CB -0.140 40.691 40.800 0.052 0.000 0.951 309 D HN 0.338 nan 8.370 nan 0.000 0.449 310 W N 1.985 123.287 121.300 0.003 0.000 2.313 310 W HA -0.223 4.436 4.660 -0.001 0.000 0.293 310 W C 0.925 177.446 176.519 0.003 0.000 1.216 310 W CA 1.338 58.684 57.345 0.001 0.000 1.223 310 W CB -0.892 28.568 29.460 -0.000 0.000 1.138 310 W HN 0.224 nan 8.180 nan 0.000 0.535 311 K N 0.227 119.984 120.400 -1.072 0.000 2.440 311 K HA 0.552 4.872 4.320 -0.000 0.000 0.206 311 K C 1.385 177.713 176.600 -0.453 0.000 1.025 311 K CA 0.529 56.244 56.287 -0.953 0.000 1.135 311 K CB 0.155 31.676 32.500 -1.633 0.000 0.856 311 K HN -0.029 nan 8.250 nan 0.000 0.502 312 A N 0.898 123.543 122.820 -0.293 0.000 2.275 312 A HA 0.127 4.447 4.320 -0.000 0.000 0.212 312 A C 0.116 177.651 177.584 -0.081 0.000 1.201 312 A CA 0.097 52.035 52.037 -0.165 0.000 0.843 312 A CB 0.136 19.062 19.000 -0.123 0.000 0.873 312 A HN 0.249 nan 8.150 nan 0.000 0.492 313 T N 0.956 115.473 114.554 -0.062 0.000 2.815 313 T HA 0.484 4.834 4.350 -0.000 0.000 0.289 313 T C -0.249 174.458 174.700 0.010 0.000 1.000 313 T CA -0.469 61.626 62.100 -0.009 0.000 0.958 313 T CB 1.319 70.187 68.868 -0.001 0.000 0.944 313 T HN 0.362 nan 8.240 nan 0.000 0.442 314 R N 1.324 121.863 120.500 0.065 0.000 2.598 314 R HA 0.825 5.165 4.340 -0.000 0.000 0.279 314 R C -0.842 175.503 176.300 0.076 0.000 0.984 314 R CA -0.871 55.287 56.100 0.097 0.000 0.999 314 R CB 1.920 32.341 30.300 0.202 0.000 1.114 314 R HN 0.400 nan 8.270 nan 0.000 0.493 315 V N 0.594 120.422 119.914 -0.143 0.000 2.962 315 V HA 0.921 5.041 4.120 -0.000 0.000 0.313 315 V C -0.611 174.876 176.094 -1.011 0.000 1.099 315 V CA -0.144 61.860 62.300 -0.493 0.000 0.971 315 V CB 2.010 33.649 31.823 -0.306 0.000 1.028 315 V HN 0.947 nan 8.190 nan 0.000 0.430 316 G N 4.195 111.911 108.800 -1.806 0.000 2.489 316 G HA2 0.632 4.592 3.960 -0.000 0.000 0.305 316 G HA3 0.632 4.592 3.960 -0.000 0.000 0.305 316 G C -1.670 172.379 174.900 -1.419 0.000 1.311 316 G CA -0.097 44.042 45.100 -1.602 0.000 0.813 316 G HN 1.533 nan 8.290 nan 0.000 0.480 317 I N -2.708 117.535 120.570 -0.545 0.000 3.042 317 I HA 0.862 5.032 4.170 -0.000 0.000 0.310 317 I C -0.902 175.415 176.117 0.333 0.000 1.117 317 I CA -1.168 60.059 61.300 -0.121 0.000 1.003 317 I CB 2.568 40.545 38.000 -0.039 0.000 1.228 317 I HN 0.512 nan 8.210 nan 0.000 0.443 318 N N 2.602 121.558 118.700 0.427 0.000 2.324 318 N HA 0.641 5.381 4.740 -0.000 0.000 0.285 318 N C -1.691 174.021 175.510 0.336 0.000 1.076 318 N CA -0.596 52.703 53.050 0.414 0.000 0.864 318 N CB 2.430 41.316 38.487 0.666 0.000 1.632 318 N HN 0.524 nan 8.380 nan 0.000 0.478 319 I N 2.550 123.197 120.570 0.128 0.000 2.406 319 I HA 0.431 4.601 4.170 -0.000 0.000 0.290 319 I C -1.117 175.034 176.117 0.057 0.000 0.999 319 I CA -0.530 60.884 61.300 0.191 0.000 1.124 319 I CB 0.900 38.989 38.000 0.148 0.000 1.289 319 I HN 0.323 nan 8.210 nan 0.000 0.441 320 F N 3.491 123.562 119.950 0.202 0.000 2.469 320 F HA 0.580 5.107 4.527 -0.000 0.000 0.332 320 F C 0.607 176.616 175.800 0.348 0.000 1.103 320 F CA -0.559 57.575 58.000 0.224 0.000 0.979 320 F CB 2.197 41.251 39.000 0.089 0.000 1.137 320 F HN 0.364 nan 8.300 nan 0.000 0.463 321 T N -0.165 114.730 114.554 0.569 0.000 2.916 321 T HA 0.561 4.911 4.350 -0.000 0.000 0.292 321 T C -0.261 174.673 174.700 0.389 0.000 1.064 321 T CA -1.298 61.096 62.100 0.491 0.000 1.011 321 T CB 1.625 70.639 68.868 0.242 0.000 1.152 321 T HN 0.316 nan 8.240 nan 0.000 0.510 322 R N 0.792 121.308 120.500 0.027 0.000 2.590 322 R HA 0.335 4.675 4.340 -0.000 0.000 0.274 322 R C -0.066 176.131 176.300 -0.172 0.000 1.061 322 R CA -0.555 55.325 56.100 -0.367 0.000 1.081 322 R CB 0.360 30.374 30.300 -0.477 0.000 0.984 322 R HN 0.599 nan 8.270 nan 0.000 0.448 323 L N 0.000 121.095 121.223 -0.214 0.000 2.949 323 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 323 L CA 0.000 54.771 54.840 -0.114 0.000 0.813 323 L CB 0.000 42.005 42.059 -0.091 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502