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 1ldo_1_B DATA FIRST_RESID 203 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YTTAVTATSN EIKESPLHGT DATA SEQUENCE ENTINKRTQP TFGFTVNWKF SESTTVFTGQ cFIDRNGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGINIFTR L 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 0.000 176.633 176.600 0.054 0.000 0.988 203 K CA 0.000 56.313 56.287 0.043 0.000 0.838 203 K CB 0.000 32.517 32.500 0.029 0.000 1.064 204 c N 3.264 121.903 118.600 0.064 0.000 2.325 204 c HA 0.630 5.201 4.570 0.001 0.000 0.347 204 c C 0.189 174.316 174.090 0.061 0.000 1.263 204 c CA 0.086 56.468 56.329 0.088 0.000 1.806 204 c CB 0.238 42.807 42.510 0.099 0.000 2.405 204 c HN 0.671 nan 8.230 nan 0.000 0.537 205 S N 4.258 120.010 115.700 0.087 0.000 2.503 205 S HA 0.558 5.029 4.470 0.001 0.000 0.301 205 S C 0.627 175.287 174.600 0.100 0.000 1.087 205 S CA -0.778 57.449 58.200 0.044 0.000 1.042 205 S CB 1.084 64.296 63.200 0.020 0.000 1.043 205 S HN 0.782 nan 8.310 nan 0.000 0.489 206 L N 2.420 123.590 121.223 -0.088 0.000 2.270 206 L HA 0.098 4.439 4.340 0.001 0.000 0.210 206 L C 1.038 177.889 176.870 -0.033 0.000 1.104 206 L CA 0.441 55.135 54.840 -0.244 0.000 0.804 206 L CB -0.557 41.052 42.059 -0.750 0.000 0.937 206 L HN 0.584 nan 8.230 nan 0.000 0.450 207 T N 0.868 115.377 114.554 -0.075 0.000 2.908 207 T HA 0.394 4.745 4.350 0.001 0.000 0.301 207 T C 0.496 175.177 174.700 -0.031 0.000 1.019 207 T CA 0.841 62.902 62.100 -0.064 0.000 1.152 207 T CB 0.783 69.608 68.868 -0.072 0.000 0.966 207 T HN 0.600 nan 8.240 nan 0.000 0.540 208 G N 2.692 111.451 108.800 -0.069 0.000 2.293 208 G HA2 0.134 4.095 3.960 0.001 0.000 0.282 208 G HA3 0.134 4.095 3.960 0.001 0.000 0.282 208 G C -1.788 172.973 174.900 -0.231 0.000 1.299 208 G CA -1.048 43.924 45.100 -0.214 0.000 1.018 208 G HN 0.651 nan 8.290 nan 0.000 0.478 209 K N -0.618 119.528 120.400 -0.422 0.000 2.270 209 K HA 0.671 4.992 4.320 0.001 0.000 0.255 209 K C -1.441 174.874 176.600 -0.475 0.000 0.936 209 K CA -0.473 55.647 56.287 -0.280 0.000 0.809 209 K CB 2.090 34.473 32.500 -0.195 0.000 1.131 209 K HN 0.485 nan 8.250 nan 0.000 0.427 210 W N -0.060 121.170 121.300 -0.115 0.000 3.031 210 W HA 0.456 5.116 4.660 0.001 0.000 0.337 210 W C -0.234 176.322 176.519 0.062 0.000 1.187 210 W CA -0.670 56.663 57.345 -0.021 0.000 1.166 210 W CB 1.916 31.346 29.460 -0.049 0.000 1.437 210 W HN 0.323 nan 8.180 nan 0.000 0.551 211 T N 1.695 116.493 114.554 0.406 0.000 2.906 211 T HA 0.525 4.875 4.350 0.001 0.000 0.295 211 T C -0.692 174.170 174.700 0.269 0.000 1.061 211 T CA -0.549 61.714 62.100 0.271 0.000 1.000 211 T CB 0.762 69.703 68.868 0.121 0.000 1.103 211 T HN 0.518 nan 8.240 nan 0.000 0.486 212 N N 1.157 119.892 118.700 0.058 0.000 2.815 212 N HA 0.326 5.066 4.740 0.001 0.000 0.315 212 N C 0.782 176.249 175.510 -0.073 0.000 1.320 212 N CA -0.615 52.316 53.050 -0.198 0.000 0.846 212 N CB 0.377 38.383 38.487 -0.800 0.000 1.344 212 N HN 0.640 nan 8.380 nan 0.000 0.593 213 D N -0.886 119.466 120.400 -0.079 0.000 2.351 213 D HA -0.131 4.509 4.640 0.001 0.000 0.216 213 D C 0.750 177.059 176.300 0.016 0.000 0.968 213 D CA 0.691 54.687 54.000 -0.008 0.000 0.899 213 D CB 0.012 40.817 40.800 0.008 0.000 0.907 213 D HN 0.264 nan 8.370 nan 0.000 0.514 214 L N -0.489 120.745 121.223 0.017 0.000 2.616 214 L HA 0.304 4.644 4.340 0.001 0.000 0.229 214 L C 1.921 178.813 176.870 0.037 0.000 1.110 214 L CA 0.923 55.788 54.840 0.043 0.000 0.884 214 L CB 0.121 42.223 42.059 0.072 0.000 1.115 214 L HN 0.362 nan 8.230 nan 0.000 0.481 215 G N -1.457 107.360 108.800 0.028 0.000 2.176 215 G HA2 -0.250 3.711 3.960 0.001 0.000 0.232 215 G HA3 -0.250 3.711 3.960 0.001 0.000 0.232 215 G C 0.517 175.438 174.900 0.034 0.000 0.986 215 G CA 0.329 45.446 45.100 0.029 0.000 0.643 215 G HN 0.292 nan 8.290 nan 0.000 0.522 216 S N 0.870 116.600 115.700 0.050 0.000 2.603 216 S HA 0.580 5.051 4.470 0.001 0.000 0.268 216 S C 0.228 174.819 174.600 -0.015 0.000 1.317 216 S CA -0.335 57.888 58.200 0.038 0.000 1.012 216 S CB 0.938 64.215 63.200 0.128 0.000 0.926 216 S HN 0.463 nan 8.310 nan 0.000 0.539 217 N N 1.242 119.877 118.700 -0.109 0.000 2.272 217 N HA 0.553 5.294 4.740 0.001 0.000 0.305 217 N C -0.941 174.396 175.510 -0.288 0.000 1.103 217 N CA -0.500 52.491 53.050 -0.099 0.000 0.791 217 N CB 1.931 40.389 38.487 -0.047 0.000 1.356 217 N HN 0.607 nan 8.380 nan 0.000 0.486 218 M N 0.358 119.841 119.600 -0.195 0.000 2.433 218 M HA 0.429 4.910 4.480 0.001 0.000 0.290 218 M C -1.592 174.648 176.300 -0.101 0.000 1.173 218 M CA -0.283 54.851 55.300 -0.276 0.000 0.905 218 M CB 2.124 34.442 32.600 -0.470 0.000 1.692 218 M HN 0.329 nan 8.290 nan 0.000 0.462 219 T N 5.058 119.539 114.554 -0.121 0.000 2.879 219 T HA 0.618 4.969 4.350 0.001 0.000 0.290 219 T C -0.881 173.744 174.700 -0.125 0.000 0.993 219 T CA -0.430 61.622 62.100 -0.079 0.000 0.975 219 T CB 1.085 69.907 68.868 -0.075 0.000 0.981 219 T HN 0.554 nan 8.240 nan 0.000 0.439 220 I N 2.229 122.731 120.570 -0.112 0.000 2.474 220 I HA 0.565 4.736 4.170 0.001 0.000 0.294 220 I C 1.069 177.114 176.117 -0.119 0.000 1.005 220 I CA -0.708 60.479 61.300 -0.189 0.000 1.113 220 I CB 1.918 39.680 38.000 -0.396 0.000 1.289 220 I HN 0.732 nan 8.210 nan 0.000 0.436 221 G N 3.464 112.218 108.800 -0.077 0.000 2.494 221 G HA2 0.586 4.547 3.960 0.001 0.000 0.270 221 G HA3 0.586 4.547 3.960 0.001 0.000 0.270 221 G C -0.180 174.699 174.900 -0.035 0.000 1.423 221 G CA -0.422 44.654 45.100 -0.041 0.000 1.055 221 G HN 0.743 nan 8.290 nan 0.000 0.536 222 A N -1.507 121.309 122.820 -0.006 0.000 2.445 222 A HA 0.477 4.798 4.320 0.001 0.000 0.242 222 A C -0.045 177.566 177.584 0.046 0.000 1.075 222 A CA -0.134 51.904 52.037 0.003 0.000 0.777 222 A CB 0.434 19.438 19.000 0.007 0.000 1.013 222 A HN 0.726 nan 8.150 nan 0.000 0.493 223 V N 4.227 124.165 119.914 0.039 0.000 2.370 223 V HA 0.200 4.321 4.120 0.001 0.000 0.279 223 V C 0.393 176.531 176.094 0.072 0.000 1.029 223 V CA -0.771 61.587 62.300 0.097 0.000 0.870 223 V CB 0.756 32.622 31.823 0.071 0.000 0.984 223 V HN 1.084 nan 8.190 nan 0.000 0.451 224 N N 3.689 122.436 118.700 0.079 0.000 2.327 224 N HA 0.058 4.799 4.740 0.001 0.000 0.257 224 N C 1.472 177.009 175.510 0.045 0.000 1.281 224 N CA 0.105 53.185 53.050 0.049 0.000 0.942 224 N CB 0.321 38.832 38.487 0.040 0.000 1.199 224 N HN 0.521 nan 8.380 nan 0.000 0.532 225 S N -0.730 114.988 115.700 0.031 0.000 2.419 225 S HA -0.122 4.348 4.470 0.001 0.000 0.233 225 S C 1.366 175.984 174.600 0.029 0.000 1.016 225 S CA 0.684 58.900 58.200 0.027 0.000 0.974 225 S CB -0.340 62.872 63.200 0.019 0.000 0.786 225 S HN 0.622 nan 8.310 nan 0.000 0.492 226 R N 0.483 121.000 120.500 0.029 0.000 2.334 226 R HA 0.285 4.626 4.340 0.001 0.000 0.220 226 R C 1.384 177.706 176.300 0.038 0.000 0.917 226 R CA 0.417 56.532 56.100 0.026 0.000 1.073 226 R CB -0.033 30.275 30.300 0.013 0.000 1.056 226 R HN 0.625 nan 8.270 nan 0.000 0.506 227 G N 1.007 109.844 108.800 0.061 0.000 2.176 227 G HA2 -0.287 3.674 3.960 0.001 0.000 0.253 227 G HA3 -0.287 3.674 3.960 0.001 0.000 0.253 227 G C -0.133 174.839 174.900 0.120 0.000 0.979 227 G CA -0.136 45.026 45.100 0.104 0.000 0.641 227 G HN 0.393 nan 8.290 nan 0.000 0.530 228 E N -0.476 119.757 120.200 0.055 0.000 2.373 228 E HA 0.624 4.975 4.350 0.001 0.000 0.263 228 E C 0.089 176.748 176.600 0.098 0.000 1.073 228 E CA 0.149 56.533 56.400 -0.027 0.000 0.894 228 E CB 0.545 30.225 29.700 -0.033 0.000 1.008 228 E HN 0.748 nan 8.360 nan 0.000 0.420 229 F N -1.776 118.182 119.950 0.013 0.000 2.719 229 F HA 0.556 5.084 4.527 0.001 0.000 0.309 229 F C -0.895 174.893 175.800 -0.021 0.000 1.138 229 F CA -0.990 56.995 58.000 -0.024 0.000 0.943 229 F CB 1.008 39.962 39.000 -0.077 0.000 1.304 229 F HN 0.384 nan 8.300 nan 0.000 0.445 230 T N -1.217 113.470 114.554 0.221 0.000 2.865 230 T HA 1.002 5.353 4.350 0.001 0.000 0.294 230 T C -0.497 174.201 174.700 -0.003 0.000 1.119 230 T CA -0.351 61.773 62.100 0.040 0.000 1.007 230 T CB 1.605 70.497 68.868 0.039 0.000 1.225 230 T HN 2.085 nan 8.240 nan 0.000 0.515 231 G N -0.045 108.673 108.800 -0.137 0.000 2.450 231 G HA2 0.635 4.595 3.960 0.001 0.000 0.273 231 G HA3 0.635 4.595 3.960 0.001 0.000 0.273 231 G C -0.884 173.930 174.900 -0.144 0.000 1.221 231 G CA -0.035 44.989 45.100 -0.128 0.000 0.900 231 G HN 1.652 nan 8.290 nan 0.000 0.483 232 T N -2.937 111.551 114.554 -0.110 0.000 2.900 232 T HA 0.675 5.026 4.350 0.001 0.000 0.303 232 T C -1.943 172.758 174.700 0.003 0.000 1.142 232 T CA -0.606 61.465 62.100 -0.049 0.000 1.007 232 T CB 2.365 71.221 68.868 -0.021 0.000 1.156 232 T HN 1.130 nan 8.240 nan 0.000 0.490 233 Y N 0.751 121.016 120.300 -0.057 0.000 2.406 233 Y HA 0.582 5.132 4.550 0.001 0.000 0.340 233 Y C -0.663 175.325 175.900 0.147 0.000 0.975 233 Y CA -0.496 57.616 58.100 0.021 0.000 1.056 233 Y CB 2.411 40.862 38.460 -0.015 0.000 1.210 233 Y HN 0.914 nan 8.280 nan 0.000 0.448 234 T N 4.273 118.895 114.554 0.113 0.000 2.893 234 T HA 0.159 4.510 4.350 0.001 0.000 0.324 234 T C -0.194 174.635 174.700 0.216 0.000 1.082 234 T CA -0.494 61.717 62.100 0.186 0.000 0.983 234 T CB 0.689 69.591 68.868 0.056 0.000 1.005 234 T HN 0.674 nan 8.240 nan 0.000 0.475 235 T N 1.758 116.587 114.554 0.459 0.000 2.913 235 T HA 0.467 4.818 4.350 0.001 0.000 0.297 235 T C 1.311 176.098 174.700 0.145 0.000 1.029 235 T CA -0.203 62.139 62.100 0.404 0.000 1.104 235 T CB 0.553 69.667 68.868 0.410 0.000 0.964 235 T HN 0.614 nan 8.240 nan 0.000 0.532 236 A N 4.047 126.933 122.820 0.110 0.000 2.095 236 A HA 0.433 4.754 4.320 0.001 0.000 0.212 236 A C 0.774 178.366 177.584 0.013 0.000 1.162 236 A CA 0.743 52.804 52.037 0.041 0.000 0.753 236 A CB -0.073 18.951 19.000 0.040 0.000 0.840 236 A HN 0.938 nan 8.150 nan 0.000 0.468 237 V N -4.323 115.603 119.914 0.020 0.000 3.074 237 V HA 0.879 5.000 4.120 0.001 0.000 0.314 237 V C -0.485 175.581 176.094 -0.046 0.000 1.117 237 V CA -0.078 62.214 62.300 -0.013 0.000 1.014 237 V CB 1.433 33.255 31.823 -0.001 0.000 1.057 237 V HN 0.195 nan 8.190 nan 0.000 0.438 238 T N 0.331 114.855 114.554 -0.050 0.000 2.889 238 T HA 0.695 5.046 4.350 0.001 0.000 0.315 238 T C 0.383 175.053 174.700 -0.050 0.000 1.291 238 T CA 0.309 62.377 62.100 -0.055 0.000 1.028 238 T CB 1.830 70.727 68.868 0.049 0.000 1.235 238 T HN 1.599 nan 8.240 nan 0.000 0.491 239 A N 2.217 124.990 122.820 -0.079 0.000 2.238 239 A HA 0.356 4.677 4.320 0.001 0.000 0.210 239 A C 1.354 178.914 177.584 -0.040 0.000 1.179 239 A CA 0.993 52.996 52.037 -0.057 0.000 0.827 239 A CB -0.657 18.299 19.000 -0.074 0.000 0.856 239 A HN 1.012 nan 8.150 nan 0.000 0.488 240 T N -3.170 111.370 114.554 -0.024 0.000 2.814 240 T HA 0.397 4.747 4.350 0.001 0.000 0.284 240 T C 0.455 175.166 174.700 0.018 0.000 0.998 240 T CA 0.290 62.392 62.100 0.003 0.000 0.935 240 T CB 1.043 69.938 68.868 0.046 0.000 1.167 240 T HN -0.008 nan 8.240 nan 0.000 0.545 241 S N 1.234 116.949 115.700 0.025 0.000 2.711 241 S HA 0.340 4.811 4.470 0.001 0.000 0.247 241 S C -0.289 174.329 174.600 0.030 0.000 1.079 241 S CA -0.800 57.410 58.200 0.017 0.000 1.050 241 S CB -0.476 62.730 63.200 0.009 0.000 0.885 241 S HN 0.601 nan 8.310 nan 0.000 0.498 242 N N 1.843 120.581 118.700 0.062 0.000 2.432 242 N HA 0.303 5.044 4.740 0.001 0.000 0.292 242 N C -0.388 175.129 175.510 0.011 0.000 1.193 242 N CA -0.688 52.412 53.050 0.082 0.000 0.878 242 N CB 0.777 39.382 38.487 0.196 0.000 1.252 242 N HN 0.177 nan 8.380 nan 0.000 0.520 243 E N 0.865 121.057 120.200 -0.014 0.000 2.265 243 E HA 0.156 4.506 4.350 0.001 0.000 0.272 243 E C -0.300 176.112 176.600 -0.314 0.000 1.067 243 E CA -0.138 56.198 56.400 -0.107 0.000 0.900 243 E CB 0.013 29.684 29.700 -0.049 0.000 1.017 243 E HN 0.348 nan 8.360 nan 0.000 0.431 244 I N 5.127 125.386 120.570 -0.518 0.000 2.692 244 I HA 0.053 4.224 4.170 0.001 0.000 0.284 244 I C 0.266 176.023 176.117 -0.601 0.000 1.159 244 I CA 0.249 60.923 61.300 -1.045 0.000 1.423 244 I CB 0.360 37.974 38.000 -0.643 0.000 1.380 244 I HN 0.369 nan 8.210 nan 0.000 0.580 245 K N 5.657 125.717 120.400 -0.567 0.000 2.464 245 K HA 0.281 4.601 4.320 0.001 0.000 0.253 245 K C -0.733 175.968 176.600 0.169 0.000 0.933 245 K CA -0.923 55.342 56.287 -0.037 0.000 0.801 245 K CB 1.563 34.145 32.500 0.136 0.000 1.271 245 K HN 0.567 nan 8.250 nan 0.000 0.430 246 E N 1.459 121.741 120.200 0.137 0.000 2.608 246 E HA 0.011 4.361 4.350 0.001 0.000 0.259 246 E C -0.868 175.871 176.600 0.231 0.000 0.951 246 E CA 0.644 57.149 56.400 0.176 0.000 0.945 246 E CB 0.441 30.199 29.700 0.096 0.000 0.916 246 E HN 0.425 nan 8.360 nan 0.000 0.477 247 S N 5.386 121.241 115.700 0.258 0.000 2.542 247 S HA 0.506 4.977 4.470 0.001 0.000 0.293 247 S C -2.506 172.104 174.600 0.017 0.000 1.089 247 S CA -1.265 57.032 58.200 0.162 0.000 0.961 247 S CB 1.931 65.244 63.200 0.188 0.000 1.062 247 S HN 0.552 nan 8.310 nan 0.000 0.483 248 P HA 0.438 nan 4.420 nan 0.000 0.276 248 P C -1.218 175.929 177.300 -0.255 0.000 1.244 248 P CA -0.603 62.417 63.100 -0.135 0.000 0.801 248 P CB 0.632 32.287 31.700 -0.075 0.000 1.006 249 L N 0.652 121.635 121.223 -0.401 0.000 2.434 249 L HA 0.641 4.982 4.340 0.001 0.000 0.260 249 L C -1.568 174.920 176.870 -0.638 0.000 0.983 249 L CA -0.621 53.998 54.840 -0.368 0.000 0.820 249 L CB 2.190 44.132 42.059 -0.196 0.000 1.361 249 L HN 0.467 nan 8.230 nan 0.000 0.410 250 H N 1.721 120.776 119.070 -0.024 0.000 2.782 250 H HA 0.787 5.343 4.556 0.001 0.000 0.347 250 H C -0.366 174.849 175.328 -0.188 0.000 1.038 250 H CA -0.188 55.791 56.048 -0.115 0.000 1.255 250 H CB 2.452 32.154 29.762 -0.100 0.000 1.623 250 H HN 1.089 nan 8.280 nan 0.000 0.525 251 G N 0.641 109.111 108.800 -0.551 0.000 2.866 251 G HA2 0.553 4.514 3.960 0.001 0.000 0.289 251 G HA3 0.553 4.514 3.960 0.001 0.000 0.289 251 G C -1.161 173.002 174.900 -1.229 0.000 1.396 251 G CA -0.542 44.070 45.100 -0.813 0.000 0.848 251 G HN 0.444 nan 8.290 nan 0.000 0.515 252 T N 0.108 114.279 114.554 -0.640 0.000 2.916 252 T HA 0.563 4.914 4.350 0.001 0.000 0.305 252 T C -1.078 173.781 174.700 0.265 0.000 1.119 252 T CA -0.585 61.398 62.100 -0.195 0.000 1.008 252 T CB 2.013 70.838 68.868 -0.071 0.000 1.129 252 T HN 0.821 nan 8.240 nan 0.000 0.480 253 E N 1.897 122.297 120.200 0.334 0.000 2.238 253 E HA 0.481 4.832 4.350 0.001 0.000 0.267 253 E C -0.663 176.051 176.600 0.190 0.000 0.887 253 E CA -1.046 55.570 56.400 0.359 0.000 0.769 253 E CB 1.301 31.204 29.700 0.340 0.000 1.187 253 E HN 0.396 nan 8.360 nan 0.000 0.416 254 N N 1.758 120.550 118.700 0.153 0.000 2.497 254 N HA 0.001 4.742 4.740 0.001 0.000 0.268 254 N C 0.138 175.692 175.510 0.074 0.000 1.171 254 N CA 0.462 53.565 53.050 0.089 0.000 0.948 254 N CB 1.303 39.827 38.487 0.063 0.000 1.069 254 N HN 0.726 nan 8.380 nan 0.000 0.460 255 T N 0.493 115.081 114.554 0.056 0.000 3.054 255 T HA 0.218 4.569 4.350 0.001 0.000 0.255 255 T C 0.987 175.707 174.700 0.033 0.000 1.035 255 T CA -0.417 61.710 62.100 0.045 0.000 0.941 255 T CB 0.098 68.992 68.868 0.042 0.000 1.026 255 T HN 0.314 nan 8.240 nan 0.000 0.533 256 I N 3.868 124.456 120.570 0.029 0.000 2.662 256 I HA 0.119 4.290 4.170 0.001 0.000 0.285 256 I C 0.445 176.574 176.117 0.021 0.000 1.161 256 I CA 0.365 61.678 61.300 0.022 0.000 1.415 256 I CB -1.028 36.983 38.000 0.018 0.000 1.385 256 I HN 0.401 nan 8.210 nan 0.000 0.552 257 N N 4.540 123.251 118.700 0.019 0.000 2.800 257 N HA -0.188 4.553 4.740 0.001 0.000 0.250 257 N C 0.109 175.631 175.510 0.020 0.000 1.078 257 N CA 0.418 53.478 53.050 0.018 0.000 0.804 257 N CB -0.680 37.817 38.487 0.017 0.000 1.135 257 N HN 0.521 nan 8.380 nan 0.000 0.565 258 K N 0.080 120.493 120.400 0.022 0.000 3.213 258 K HA -0.230 4.091 4.320 0.001 0.000 0.266 258 K C 0.267 176.881 176.600 0.023 0.000 0.911 258 K CA 0.881 57.182 56.287 0.023 0.000 0.684 258 K CB -1.323 31.189 32.500 0.021 0.000 1.402 258 K HN 0.540 nan 8.250 nan 0.000 0.465 259 R N -0.420 120.094 120.500 0.023 0.000 2.740 259 R HA -0.062 4.279 4.340 0.001 0.000 0.263 259 R C 1.910 178.223 176.300 0.022 0.000 0.997 259 R CA 1.131 57.243 56.100 0.021 0.000 1.108 259 R CB 0.118 30.426 30.300 0.014 0.000 0.969 259 R HN 0.466 nan 8.270 nan 0.000 0.431 260 T N -1.577 112.992 114.554 0.024 0.000 3.057 260 T HA -0.014 4.337 4.350 0.001 0.000 0.254 260 T C 0.644 175.360 174.700 0.026 0.000 1.094 260 T CA 0.396 62.513 62.100 0.029 0.000 1.088 260 T CB 0.370 69.260 68.868 0.037 0.000 0.934 260 T HN 0.548 nan 8.240 nan 0.000 0.497 261 Q N 2.568 122.372 119.800 0.007 0.000 2.965 261 Q HA 0.330 4.670 4.340 0.001 0.000 0.288 261 Q C -2.788 173.162 176.000 -0.083 0.000 0.974 261 Q CA -2.207 53.570 55.803 -0.043 0.000 0.849 261 Q CB 1.826 30.535 28.738 -0.048 0.000 1.280 261 Q HN 0.414 nan 8.270 nan 0.000 0.441 262 P HA 0.005 nan 4.420 nan 0.000 0.272 262 P C -0.116 177.220 177.300 0.060 0.000 1.230 262 P CA -0.016 63.099 63.100 0.026 0.000 0.788 262 P CB 1.230 32.971 31.700 0.069 0.000 0.949 263 T N 1.759 116.345 114.554 0.054 0.000 2.928 263 T HA 0.670 5.020 4.350 0.001 0.000 0.284 263 T C -0.370 174.433 174.700 0.171 0.000 1.008 263 T CA -0.033 62.065 62.100 -0.003 0.000 1.057 263 T CB -0.129 68.710 68.868 -0.048 0.000 1.018 263 T HN 0.438 nan 8.240 nan 0.000 0.493 264 F N -0.837 119.143 119.950 0.049 0.000 2.817 264 F HA 0.792 5.320 4.527 0.001 0.000 0.317 264 F C -0.522 175.373 175.800 0.158 0.000 1.168 264 F CA -1.189 56.897 58.000 0.142 0.000 0.911 264 F CB 0.948 40.074 39.000 0.210 0.000 1.337 264 F HN 0.772 nan 8.300 nan 0.000 0.464 265 G N 0.382 109.451 108.800 0.448 0.000 2.718 265 G HA2 0.731 4.692 3.960 0.001 0.000 0.295 265 G HA3 0.731 4.692 3.960 0.001 0.000 0.295 265 G C -2.224 172.956 174.900 0.468 0.000 1.421 265 G CA -0.793 44.473 45.100 0.277 0.000 0.902 265 G HN 1.381 nan 8.290 nan 0.000 0.501 266 F N -1.323 118.796 119.950 0.281 0.000 2.678 266 F HA 0.803 5.330 4.527 0.001 0.000 0.308 266 F C -0.664 175.232 175.800 0.162 0.000 1.118 266 F CA -1.199 56.905 58.000 0.173 0.000 0.959 266 F CB 1.498 40.646 39.000 0.246 0.000 1.305 266 F HN 0.445 nan 8.300 nan 0.000 0.443 267 T N 2.305 117.029 114.554 0.283 0.000 2.797 267 T HA 0.617 4.968 4.350 0.001 0.000 0.279 267 T C -0.862 173.894 174.700 0.093 0.000 0.991 267 T CA -0.655 61.527 62.100 0.137 0.000 0.979 267 T CB 1.719 70.625 68.868 0.064 0.000 0.943 267 T HN 0.574 nan 8.240 nan 0.000 0.444 268 V N 3.996 123.865 119.914 -0.075 0.000 2.370 268 V HA 0.351 4.472 4.120 0.001 0.000 0.283 268 V C 0.454 176.168 176.094 -0.632 0.000 1.023 268 V CA -0.902 61.135 62.300 -0.438 0.000 0.857 268 V CB 1.241 32.541 31.823 -0.871 0.000 0.985 268 V HN 0.888 nan 8.190 nan 0.000 0.443 269 N N 5.099 123.533 118.700 -0.444 0.000 2.767 269 N HA 0.190 4.930 4.740 0.001 0.000 0.238 269 N C -0.564 174.778 175.510 -0.281 0.000 1.083 269 N CA -0.677 52.203 53.050 -0.283 0.000 0.964 269 N CB 0.363 38.801 38.487 -0.081 0.000 1.252 269 N HN 0.668 nan 8.380 nan 0.000 0.512 270 W N 3.381 124.643 121.300 -0.062 0.000 2.385 270 W HA 0.011 4.672 4.660 0.002 0.000 0.336 270 W C 1.279 177.727 176.519 -0.118 0.000 1.351 270 W CA -0.807 56.447 57.345 -0.151 0.000 1.295 270 W CB 0.481 29.677 29.460 -0.441 0.000 1.239 270 W HN 0.259 nan 8.180 nan 0.000 0.565 271 K N 2.859 123.431 120.400 0.286 0.000 2.426 271 K HA 0.027 4.348 4.320 0.001 0.000 0.193 271 K C 0.956 177.716 176.600 0.267 0.000 1.028 271 K CA 0.424 56.852 56.287 0.235 0.000 1.047 271 K CB -0.357 32.286 32.500 0.239 0.000 0.821 271 K HN 0.605 nan 8.250 nan 0.000 0.513 272 F N -0.636 119.415 119.950 0.169 0.000 2.678 272 F HA 0.346 4.873 4.527 0.001 0.000 0.305 272 F C 0.459 176.298 175.800 0.065 0.000 1.090 272 F CA -1.025 57.032 58.000 0.094 0.000 1.272 272 F CB -0.234 38.807 39.000 0.068 0.000 1.060 272 F HN -0.146 nan 8.300 nan 0.000 0.576 273 S N -1.042 114.492 115.700 -0.277 0.000 2.688 273 S HA 0.392 4.863 4.470 0.001 0.000 0.275 273 S C -0.072 174.468 174.600 -0.101 0.000 1.175 273 S CA -0.773 57.300 58.200 -0.212 0.000 0.818 273 S CB 1.477 64.442 63.200 -0.392 0.000 1.157 273 S HN 0.160 nan 8.310 nan 0.000 0.482 274 E N 0.527 120.686 120.200 -0.068 0.000 2.465 274 E HA 0.257 4.607 4.350 0.001 0.000 0.191 274 E C -0.086 176.511 176.600 -0.005 0.000 1.053 274 E CA -0.093 56.292 56.400 -0.025 0.000 0.869 274 E CB 0.416 30.103 29.700 -0.022 0.000 0.977 274 E HN 0.475 nan 8.360 nan 0.000 0.483 275 S N 0.166 115.863 115.700 -0.005 0.000 2.645 275 S HA 0.341 4.811 4.470 0.001 0.000 0.266 275 S C 0.111 174.854 174.600 0.238 0.000 1.258 275 S CA -0.253 57.990 58.200 0.072 0.000 0.990 275 S CB 1.509 64.698 63.200 -0.019 0.000 0.967 275 S HN -0.025 nan 8.310 nan 0.000 0.556 276 T N 1.547 116.231 114.554 0.216 0.000 2.933 276 T HA 0.543 4.894 4.350 0.001 0.000 0.305 276 T C -0.857 173.953 174.700 0.183 0.000 1.092 276 T CA -0.522 61.664 62.100 0.143 0.000 1.008 276 T CB 1.840 70.728 68.868 0.034 0.000 1.102 276 T HN 0.487 nan 8.240 nan 0.000 0.469 277 T N 2.134 116.761 114.554 0.123 0.000 2.863 277 T HA 0.712 5.063 4.350 0.001 0.000 0.285 277 T C -0.422 174.278 174.700 -0.000 0.000 1.009 277 T CA -0.682 61.486 62.100 0.114 0.000 0.989 277 T CB 1.384 70.408 68.868 0.260 0.000 1.004 277 T HN 0.634 nan 8.240 nan 0.000 0.455 278 V N 0.532 120.406 119.914 -0.066 0.000 2.604 278 V HA 0.866 4.987 4.120 0.001 0.000 0.305 278 V C -1.363 174.602 176.094 -0.216 0.000 1.043 278 V CA -0.999 61.261 62.300 -0.066 0.000 0.888 278 V CB 1.168 32.966 31.823 -0.042 0.000 0.995 278 V HN 0.710 nan 8.190 nan 0.000 0.429 279 F N 1.607 121.323 119.950 -0.391 0.000 2.546 279 F HA 0.859 5.386 4.527 0.001 0.000 0.320 279 F C 0.443 176.001 175.800 -0.403 0.000 1.076 279 F CA -0.383 57.359 58.000 -0.429 0.000 0.928 279 F CB 2.447 40.877 39.000 -0.950 0.000 1.189 279 F HN 0.794 nan 8.300 nan 0.000 0.465 280 T N 0.682 115.184 114.554 -0.087 0.000 2.923 280 T HA 0.796 5.147 4.350 0.001 0.000 0.311 280 T C -0.561 173.932 174.700 -0.345 0.000 1.183 280 T CA -0.094 61.858 62.100 -0.248 0.000 1.020 280 T CB 1.482 70.245 68.868 -0.174 0.000 1.165 280 T HN 1.079 nan 8.240 nan 0.000 0.482 281 G N 1.870 110.216 108.800 -0.757 0.000 2.364 281 G HA2 0.511 4.472 3.960 0.001 0.000 0.286 281 G HA3 0.511 4.472 3.960 0.001 0.000 0.286 281 G C -1.916 172.553 174.900 -0.718 0.000 1.241 281 G CA -0.516 44.249 45.100 -0.559 0.000 0.887 281 G HN 0.812 nan 8.290 nan 0.000 0.484 282 Q N -1.349 118.266 119.800 -0.308 0.000 2.397 282 Q HA 0.542 4.882 4.340 0.001 0.000 0.275 282 Q C -1.311 174.651 176.000 -0.063 0.000 1.090 282 Q CA -0.714 54.914 55.803 -0.293 0.000 0.809 282 Q CB 2.545 30.876 28.738 -0.678 0.000 1.362 282 Q HN 0.741 nan 8.270 nan 0.000 0.431 283 c N 5.073 123.672 118.600 -0.003 0.000 2.200 283 c HA 0.573 5.143 4.570 0.001 0.000 0.328 283 c C -1.007 173.036 174.090 -0.078 0.000 1.148 283 c CA -0.418 55.933 56.329 0.036 0.000 1.624 283 c CB -1.642 40.873 42.510 0.010 0.000 2.167 283 c HN 0.664 nan 8.230 nan 0.000 0.484 284 F N 4.640 124.676 119.950 0.144 0.000 2.440 284 F HA 0.617 5.145 4.527 0.002 0.000 0.328 284 F C 0.329 176.199 175.800 0.117 0.000 1.070 284 F CA -0.946 57.123 58.000 0.116 0.000 1.011 284 F CB 0.887 39.950 39.000 0.105 0.000 1.226 284 F HN 0.203 nan 8.300 nan 0.000 0.491 285 I N 2.134 122.903 120.570 0.332 0.000 2.307 285 I HA 0.160 4.330 4.170 0.001 0.000 0.289 285 I C 0.102 176.330 176.117 0.185 0.000 1.021 285 I CA -0.396 61.030 61.300 0.210 0.000 1.224 285 I CB 0.200 38.289 38.000 0.147 0.000 1.376 285 I HN 0.423 nan 8.210 nan 0.000 0.470 286 D N 4.939 125.427 120.400 0.146 0.000 2.363 286 D HA 0.089 4.730 4.640 0.001 0.000 0.240 286 D C 1.330 177.659 176.300 0.049 0.000 1.236 286 D CA -0.126 53.918 54.000 0.074 0.000 0.927 286 D CB 1.051 41.893 40.800 0.070 0.000 1.150 286 D HN 0.302 nan 8.370 nan 0.000 0.458 287 R N 1.204 121.714 120.500 0.017 0.000 2.105 287 R HA -0.172 4.168 4.340 0.001 0.000 0.239 287 R C 1.279 177.593 176.300 0.023 0.000 1.135 287 R CA 1.199 57.308 56.100 0.015 0.000 0.967 287 R CB -0.856 29.444 30.300 -0.000 0.000 0.861 287 R HN 0.523 nan 8.270 nan 0.000 0.442 288 N N -0.391 118.325 118.700 0.027 0.000 2.461 288 N HA 0.005 4.746 4.740 0.001 0.000 0.188 288 N C 1.064 176.594 175.510 0.034 0.000 1.134 288 N CA 0.967 54.033 53.050 0.028 0.000 0.878 288 N CB 0.274 38.777 38.487 0.026 0.000 0.972 288 N HN 0.330 nan 8.380 nan 0.000 0.456 289 G N -0.971 107.856 108.800 0.045 0.000 2.194 289 G HA2 -0.246 3.714 3.960 0.001 0.000 0.236 289 G HA3 -0.246 3.714 3.960 0.001 0.000 0.236 289 G C -0.209 174.727 174.900 0.060 0.000 0.987 289 G CA 0.033 45.163 45.100 0.049 0.000 0.635 289 G HN 0.334 nan 8.290 nan 0.000 0.520 290 K N 1.277 121.719 120.400 0.070 0.000 2.118 290 K HA 0.478 4.799 4.320 0.001 0.000 0.267 290 K C 0.488 177.170 176.600 0.136 0.000 0.991 290 K CA -0.457 55.880 56.287 0.083 0.000 0.916 290 K CB 1.079 33.625 32.500 0.077 0.000 1.041 290 K HN 0.503 nan 8.250 nan 0.000 0.455 291 E N 0.643 120.940 120.200 0.162 0.000 2.354 291 E HA 0.217 4.567 4.350 0.001 0.000 0.269 291 E C -0.762 176.055 176.600 0.362 0.000 1.036 291 E CA -0.306 56.254 56.400 0.266 0.000 0.876 291 E CB 1.326 31.209 29.700 0.305 0.000 1.009 291 E HN 0.103 nan 8.360 nan 0.000 0.416 292 V N 4.918 125.060 119.914 0.380 0.000 2.777 292 V HA 0.308 4.429 4.120 0.001 0.000 0.306 292 V C -1.561 174.748 176.094 0.359 0.000 1.112 292 V CA -0.662 61.864 62.300 0.378 0.000 0.917 292 V CB 1.415 33.408 31.823 0.283 0.000 1.018 292 V HN 0.511 nan 8.190 nan 0.000 0.426 293 L N 6.965 128.369 121.223 0.301 0.000 2.265 293 L HA 0.615 4.955 4.340 0.001 0.000 0.289 293 L C -0.225 176.901 176.870 0.427 0.000 1.033 293 L CA -0.712 54.305 54.840 0.295 0.000 0.814 293 L CB 1.344 43.441 42.059 0.062 0.000 1.203 293 L HN 0.419 nan 8.230 nan 0.000 0.423 294 K N 3.213 123.875 120.400 0.436 0.000 2.253 294 K HA 0.482 4.803 4.320 0.001 0.000 0.277 294 K C 0.020 176.802 176.600 0.303 0.000 1.053 294 K CA -0.212 56.291 56.287 0.362 0.000 0.892 294 K CB 1.724 34.469 32.500 0.409 0.000 1.102 294 K HN 0.726 nan 8.250 nan 0.000 0.469 295 T N -0.113 114.632 114.554 0.319 0.000 2.883 295 T HA 0.727 5.078 4.350 0.001 0.000 0.296 295 T C -0.066 174.763 174.700 0.215 0.000 1.117 295 T CA -0.948 61.331 62.100 0.298 0.000 1.006 295 T CB 1.571 70.802 68.868 0.605 0.000 1.191 295 T HN 0.334 nan 8.240 nan 0.000 0.508 296 M N 2.117 121.780 119.600 0.105 0.000 2.518 296 M HA 0.596 5.076 4.480 0.001 0.000 0.300 296 M C -1.454 174.792 176.300 -0.090 0.000 1.175 296 M CA -0.724 54.524 55.300 -0.087 0.000 0.890 296 M CB 2.694 35.206 32.600 -0.147 0.000 1.710 296 M HN 0.861 nan 8.290 nan 0.000 0.453 297 W N 2.187 123.349 121.300 -0.231 0.000 3.031 297 W HA 0.759 5.419 4.660 0.000 0.000 0.337 297 W C -2.664 173.678 176.519 -0.296 0.000 1.187 297 W CA -0.989 56.084 57.345 -0.453 0.000 1.166 297 W CB 0.911 29.779 29.460 -0.987 0.000 1.437 297 W HN 0.509 nan 8.180 nan 0.000 0.551 298 L N 3.625 124.914 121.223 0.110 0.000 2.356 298 L HA 0.406 4.747 4.340 0.001 0.000 0.277 298 L C -0.808 176.190 176.870 0.213 0.000 0.996 298 L CA -1.034 53.882 54.840 0.127 0.000 0.822 298 L CB 1.829 43.893 42.059 0.008 0.000 1.256 298 L HN 0.286 nan 8.230 nan 0.000 0.413 299 L N 4.538 125.943 121.223 0.304 0.000 2.276 299 L HA 0.514 4.855 4.340 0.001 0.000 0.286 299 L C -0.296 176.626 176.870 0.087 0.000 1.024 299 L CA -0.310 54.624 54.840 0.157 0.000 0.826 299 L CB 1.109 43.224 42.059 0.093 0.000 1.211 299 L HN 0.517 nan 8.230 nan 0.000 0.422 300 R N 3.273 123.809 120.500 0.060 0.000 2.255 300 R HA 0.653 4.994 4.340 0.001 0.000 0.326 300 R C -0.766 175.537 176.300 0.005 0.000 0.986 300 R CA -0.038 56.075 56.100 0.023 0.000 0.847 300 R CB 1.029 31.341 30.300 0.020 0.000 1.111 300 R HN 0.760 nan 8.270 nan 0.000 0.452 301 S N 1.795 117.478 115.700 -0.028 0.000 2.654 301 S HA 0.429 4.899 4.470 0.001 0.000 0.283 301 S C -0.706 173.867 174.600 -0.046 0.000 1.180 301 S CA -0.704 57.466 58.200 -0.050 0.000 1.021 301 S CB 1.309 64.464 63.200 -0.075 0.000 1.018 301 S HN 0.757 nan 8.310 nan 0.000 0.532 302 S N 0.695 116.368 115.700 -0.045 0.000 2.541 302 S HA 0.709 5.180 4.470 0.001 0.000 0.283 302 S C -0.124 174.446 174.600 -0.050 0.000 1.196 302 S CA -0.785 57.392 58.200 -0.038 0.000 1.062 302 S CB 0.757 63.941 63.200 -0.027 0.000 1.009 302 S HN 0.680 nan 8.310 nan 0.000 0.502 303 V N 0.149 120.033 119.914 -0.050 0.000 3.019 303 V HA 0.613 4.734 4.120 0.001 0.000 0.317 303 V C 0.186 176.261 176.094 -0.032 0.000 1.094 303 V CA -1.071 61.196 62.300 -0.055 0.000 1.000 303 V CB 1.574 33.349 31.823 -0.080 0.000 1.060 303 V HN 0.802 nan 8.190 nan 0.000 0.443 304 N N 0.551 119.235 118.700 -0.025 0.000 2.405 304 N HA 0.126 4.866 4.740 0.001 0.000 0.175 304 N C -0.256 175.252 175.510 -0.004 0.000 1.051 304 N CA 0.816 53.858 53.050 -0.012 0.000 0.899 304 N CB 0.315 38.796 38.487 -0.009 0.000 1.000 304 N HN 0.991 nan 8.380 nan 0.000 0.451 305 D N -0.500 119.899 120.400 -0.000 0.000 2.481 305 D HA 0.228 4.869 4.640 0.001 0.000 0.244 305 D C 0.686 176.997 176.300 0.018 0.000 1.057 305 D CA -0.585 53.422 54.000 0.013 0.000 0.848 305 D CB 1.770 42.583 40.800 0.023 0.000 1.388 305 D HN -0.141 nan 8.370 nan 0.000 0.475 306 I N 2.658 123.242 120.570 0.024 0.000 3.010 306 I HA -0.005 4.166 4.170 0.001 0.000 0.271 306 I C 1.485 177.639 176.117 0.061 0.000 1.293 306 I CA 1.047 62.366 61.300 0.032 0.000 1.452 306 I CB 0.025 38.042 38.000 0.028 0.000 1.082 306 I HN 0.615 nan 8.210 nan 0.000 0.484 307 G N -0.429 108.413 108.800 0.071 0.000 2.623 307 G HA2 -0.134 3.826 3.960 0.001 0.000 0.214 307 G HA3 -0.134 3.826 3.960 0.001 0.000 0.214 307 G C 0.861 175.877 174.900 0.194 0.000 1.138 307 G CA 0.270 45.441 45.100 0.118 0.000 0.794 307 G HN 0.353 nan 8.290 nan 0.000 0.535 308 D N -0.038 120.420 120.400 0.098 0.000 2.368 308 D HA 0.073 4.714 4.640 0.001 0.000 0.218 308 D C 1.349 177.556 176.300 -0.155 0.000 1.112 308 D CA -0.068 53.926 54.000 -0.009 0.000 0.834 308 D CB 0.549 41.311 40.800 -0.063 0.000 0.953 308 D HN 0.235 nan 8.370 nan 0.000 0.505 309 D N 0.564 120.961 120.400 -0.006 0.000 2.144 309 D HA -0.174 4.467 4.640 0.001 0.000 0.199 309 D C 2.041 178.309 176.300 -0.054 0.000 0.984 309 D CA 1.011 54.995 54.000 -0.026 0.000 0.834 309 D CB -0.047 40.779 40.800 0.043 0.000 0.955 309 D HN 0.328 nan 8.370 nan 0.000 0.465 310 W N 1.987 123.286 121.300 -0.002 0.000 2.331 310 W HA -0.211 4.449 4.660 0.001 0.000 0.291 310 W C 0.941 177.458 176.519 -0.003 0.000 1.214 310 W CA 1.283 58.626 57.345 -0.004 0.000 1.228 310 W CB -0.845 28.612 29.460 -0.005 0.000 1.135 310 W HN 0.196 nan 8.180 nan 0.000 0.537 311 K N 0.284 120.064 120.400 -1.033 0.000 2.397 311 K HA 0.552 4.872 4.320 0.001 0.000 0.202 311 K C 1.620 177.958 176.600 -0.436 0.000 1.022 311 K CA 0.582 56.323 56.287 -0.910 0.000 1.141 311 K CB 0.078 31.662 32.500 -1.526 0.000 0.857 311 K HN -0.041 nan 8.250 nan 0.000 0.514 312 A N 1.030 123.678 122.820 -0.286 0.000 2.218 312 A HA 0.079 4.400 4.320 0.001 0.000 0.209 312 A C 0.303 177.835 177.584 -0.087 0.000 1.168 312 A CA 0.249 52.186 52.037 -0.166 0.000 0.804 312 A CB -0.023 18.903 19.000 -0.124 0.000 0.834 312 A HN 0.270 nan 8.150 nan 0.000 0.482 313 T N 0.936 115.452 114.554 -0.065 0.000 2.791 313 T HA 0.504 4.854 4.350 0.001 0.000 0.288 313 T C -0.212 174.492 174.700 0.006 0.000 0.999 313 T CA -0.477 61.614 62.100 -0.014 0.000 0.952 313 T CB 1.357 70.222 68.868 -0.006 0.000 0.938 313 T HN 0.345 nan 8.240 nan 0.000 0.444 314 R N 1.318 121.855 120.500 0.062 0.000 2.598 314 R HA 0.803 5.143 4.340 0.001 0.000 0.279 314 R C -0.805 175.535 176.300 0.066 0.000 0.984 314 R CA -0.840 55.321 56.100 0.102 0.000 0.999 314 R CB 1.800 32.232 30.300 0.220 0.000 1.114 314 R HN 0.413 nan 8.270 nan 0.000 0.493 315 V N 0.792 120.595 119.914 -0.186 0.000 2.876 315 V HA 0.917 5.037 4.120 0.001 0.000 0.312 315 V C -0.541 174.858 176.094 -1.158 0.000 1.085 315 V CA -0.116 61.826 62.300 -0.597 0.000 0.945 315 V CB 1.953 33.564 31.823 -0.354 0.000 1.017 315 V HN 0.943 nan 8.190 nan 0.000 0.428 316 G N 4.416 112.000 108.800 -2.026 0.000 2.554 316 G HA2 0.668 4.628 3.960 0.001 0.000 0.306 316 G HA3 0.668 4.628 3.960 0.001 0.000 0.306 316 G C -1.757 172.321 174.900 -1.371 0.000 1.320 316 G CA -0.061 44.042 45.100 -1.662 0.000 0.800 316 G HN 1.376 nan 8.290 nan 0.000 0.481 317 I N -2.758 117.532 120.570 -0.466 0.000 3.174 317 I HA 0.834 5.005 4.170 0.001 0.000 0.313 317 I C -0.829 175.499 176.117 0.351 0.000 1.155 317 I CA -1.482 59.776 61.300 -0.069 0.000 0.977 317 I CB 2.298 40.276 38.000 -0.036 0.000 1.248 317 I HN 0.550 nan 8.210 nan 0.000 0.453 318 N N 1.296 120.198 118.700 0.336 0.000 2.431 318 N HA 0.667 5.408 4.740 0.001 0.000 0.275 318 N C -1.761 173.802 175.510 0.087 0.000 1.091 318 N CA -0.547 52.621 53.050 0.198 0.000 0.922 318 N CB 2.424 41.039 38.487 0.212 0.000 1.666 318 N HN 0.542 nan 8.380 nan 0.000 0.484 319 I N 2.506 123.047 120.570 -0.049 0.000 2.389 319 I HA 0.415 4.586 4.170 0.001 0.000 0.288 319 I C -1.048 175.037 176.117 -0.053 0.000 0.999 319 I CA -0.483 60.850 61.300 0.055 0.000 1.129 319 I CB 0.807 38.856 38.000 0.082 0.000 1.288 319 I HN 0.328 nan 8.210 nan 0.000 0.444 320 F N 3.680 123.755 119.950 0.208 0.000 2.422 320 F HA 0.560 5.088 4.527 0.002 0.000 0.333 320 F C 0.616 176.616 175.800 0.335 0.000 1.095 320 F CA -0.428 57.709 58.000 0.228 0.000 1.038 320 F CB 2.018 41.087 39.000 0.114 0.000 1.156 320 F HN 0.236 nan 8.300 nan 0.000 0.483 321 T N 2.467 117.363 114.554 0.569 0.000 2.906 321 T HA 0.388 4.739 4.350 0.001 0.000 0.295 321 T C -0.436 174.478 174.700 0.356 0.000 1.061 321 T CA -0.847 61.527 62.100 0.458 0.000 1.000 321 T CB 0.953 69.964 68.868 0.237 0.000 1.103 321 T HN 0.350 nan 8.240 nan 0.000 0.486 322 R N 2.395 122.930 120.500 0.058 0.000 2.570 322 R HA 0.213 4.553 4.340 0.001 0.000 0.277 322 R C -0.046 176.149 176.300 -0.176 0.000 1.039 322 R CA -0.338 55.559 56.100 -0.339 0.000 1.065 322 R CB 0.046 30.099 30.300 -0.412 0.000 0.964 322 R HN 0.387 nan 8.270 nan 0.000 0.428 323 L N 0.000 121.084 121.223 -0.232 0.000 2.949 323 L HA 0.000 4.341 4.340 0.001 0.000 0.249 323 L CA 0.000 54.762 54.840 -0.130 0.000 0.813 323 L CB 0.000 41.991 42.059 -0.114 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502