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 2cw9_1_A DATA FIRST_RESID 270 DATA SEQUENCE NAFIRASRAL TDKVTDLLGG LFSKTEXSEV LTEILRVDPA FDKDRFLKQC DATA SEQUENCE ENDIIPNVLE AXISGELDIL KDWCYEATYS QLAHPIQQAK ALGLQFHSRI DATA SEQUENCE LDIDNVDLAX GKXVEQGPVL IITFQAQLVX VVRNPKGEVV EGDPDKVLRX DATA SEQUENCE LYVWALCRDQ DELNPYAAWR LLDISASSTE QI 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 270 N HA 0.000 nan 4.740 nan 0.000 0.220 270 N C 0.000 175.541 175.510 0.051 0.000 1.280 270 N CA 0.000 53.078 53.050 0.047 0.000 0.885 270 N CB 0.000 38.529 38.487 0.070 0.000 1.341 271 A N 2.057 124.918 122.820 0.068 0.000 1.858 271 A HA -0.041 4.279 4.320 0.000 0.000 0.216 271 A C 1.796 179.434 177.584 0.090 0.000 1.190 271 A CA 1.477 53.554 52.037 0.067 0.000 0.617 271 A CB -0.934 18.109 19.000 0.072 0.000 0.827 271 A HN 0.665 nan 8.150 nan 0.000 0.443 272 F N 0.983 120.931 119.950 -0.004 0.000 2.126 272 F HA -0.187 4.340 4.527 0.000 0.000 0.299 272 F C 1.946 177.743 175.800 -0.005 0.000 1.096 272 F CA 1.379 59.377 58.000 -0.004 0.000 1.255 272 F CB -0.109 38.889 39.000 -0.004 0.000 0.997 272 F HN 0.147 nan 8.300 nan 0.000 0.479 273 I N 0.501 121.059 120.570 -0.021 0.000 2.264 273 I HA -0.273 3.897 4.170 0.000 0.000 0.248 273 I C 2.417 178.443 176.117 -0.151 0.000 1.111 273 I CA 1.403 62.639 61.300 -0.106 0.000 1.382 273 I CB -1.358 36.642 38.000 0.001 0.000 1.060 273 I HN 0.232 nan 8.210 nan 0.000 0.418 274 R N 0.650 121.091 120.500 -0.099 0.000 2.092 274 R HA -0.053 4.287 4.340 0.000 0.000 0.231 274 R C 2.387 178.612 176.300 -0.125 0.000 1.119 274 R CA 1.380 57.428 56.100 -0.086 0.000 0.970 274 R CB -0.340 29.934 30.300 -0.044 0.000 0.864 274 R HN 0.343 nan 8.270 nan 0.000 0.440 275 A N 1.314 124.032 122.820 -0.171 0.000 1.902 275 A HA -0.195 4.125 4.320 0.000 0.000 0.217 275 A C 2.270 179.711 177.584 -0.237 0.000 1.181 275 A CA 1.998 53.926 52.037 -0.183 0.000 0.623 275 A CB -0.549 18.344 19.000 -0.178 0.000 0.818 275 A HN 0.444 nan 8.150 nan 0.000 0.443 276 S N -0.395 115.079 115.700 -0.377 0.000 2.383 276 S HA -0.174 4.296 4.470 0.000 0.000 0.227 276 S C 2.038 176.531 174.600 -0.178 0.000 1.026 276 S CA 1.182 59.192 58.200 -0.317 0.000 0.981 276 S CB -0.454 62.495 63.200 -0.419 0.000 0.818 276 S HN 0.613 nan 8.310 nan 0.000 0.472 277 R N 1.356 121.765 120.500 -0.153 0.000 2.115 277 R HA 0.074 4.414 4.340 0.000 0.000 0.230 277 R C 2.407 178.661 176.300 -0.077 0.000 1.111 277 R CA 1.112 57.155 56.100 -0.094 0.000 0.976 277 R CB -0.683 29.572 30.300 -0.077 0.000 0.870 277 R HN 0.532 nan 8.270 nan 0.000 0.445 278 A N 0.994 123.763 122.820 -0.084 0.000 1.930 278 A HA -0.138 4.182 4.320 0.000 0.000 0.217 278 A C 1.970 179.518 177.584 -0.060 0.000 1.175 278 A CA 0.942 52.941 52.037 -0.063 0.000 0.627 278 A CB -0.429 18.535 19.000 -0.061 0.000 0.815 278 A HN 0.370 nan 8.150 nan 0.000 0.443 279 L N -0.410 120.768 121.223 -0.075 0.000 2.056 279 L HA -0.073 4.267 4.340 0.000 0.000 0.207 279 L C 2.362 179.199 176.870 -0.056 0.000 1.078 279 L CA 2.717 57.517 54.840 -0.066 0.000 0.749 279 L CB -1.039 40.972 42.059 -0.080 0.000 0.901 279 L HN 0.318 nan 8.230 nan 0.000 0.433 280 T N -0.390 114.130 114.554 -0.058 0.000 2.746 280 T HA -0.145 4.205 4.350 0.000 0.000 0.267 280 T C 1.451 176.133 174.700 -0.030 0.000 1.039 280 T CA 1.515 63.589 62.100 -0.043 0.000 1.142 280 T CB -0.308 68.537 68.868 -0.038 0.000 0.866 280 T HN 0.420 nan 8.240 nan 0.000 0.444 281 D N 1.111 121.492 120.400 -0.031 0.000 2.178 281 D HA -0.039 4.601 4.640 0.000 0.000 0.201 281 D C 2.125 178.413 176.300 -0.020 0.000 0.980 281 D CA 0.935 54.922 54.000 -0.022 0.000 0.842 281 D CB -0.084 40.701 40.800 -0.024 0.000 0.948 281 D HN 0.401 nan 8.370 nan 0.000 0.472 282 K N 0.410 120.795 120.400 -0.026 0.000 2.103 282 K HA -0.032 4.288 4.320 0.000 0.000 0.204 282 K C 2.187 178.776 176.600 -0.019 0.000 1.052 282 K CA 0.396 56.669 56.287 -0.023 0.000 0.945 282 K CB 0.133 32.617 32.500 -0.027 0.000 0.722 282 K HN -0.012 nan 8.250 nan 0.000 0.443 283 V N 1.165 121.065 119.914 -0.022 0.000 2.427 283 V HA -0.204 3.917 4.120 0.000 0.000 0.248 283 V C 2.056 178.147 176.094 -0.006 0.000 1.051 283 V CA 1.909 64.199 62.300 -0.018 0.000 1.048 283 V CB -0.530 31.277 31.823 -0.026 0.000 0.666 283 V HN 0.353 nan 8.190 nan 0.000 0.456 284 T N -0.458 114.094 114.554 -0.003 0.000 2.867 284 T HA -0.161 4.189 4.350 0.000 0.000 0.268 284 T C 1.620 176.323 174.700 0.005 0.000 1.057 284 T CA 1.461 63.565 62.100 0.007 0.000 1.136 284 T CB -0.309 68.564 68.868 0.008 0.000 0.874 284 T HN 0.481 nan 8.240 nan 0.000 0.466 285 D N 1.212 121.610 120.400 -0.003 0.000 2.117 285 D HA 0.029 4.670 4.640 0.000 0.000 0.198 285 D C 2.071 178.368 176.300 -0.005 0.000 0.982 285 D CA 0.729 54.725 54.000 -0.006 0.000 0.828 285 D CB -0.263 40.530 40.800 -0.011 0.000 0.967 285 D HN 0.333 nan 8.370 nan 0.000 0.464 286 L N 0.271 121.491 121.223 -0.005 0.000 2.275 286 L HA -0.053 4.287 4.340 0.000 0.000 0.215 286 L C 2.008 178.881 176.870 0.005 0.000 1.119 286 L CA 0.434 55.272 54.840 -0.003 0.000 0.790 286 L CB -0.114 41.942 42.059 -0.005 0.000 0.919 286 L HN -0.005 nan 8.230 nan 0.000 0.443 287 L N -0.570 120.660 121.223 0.011 0.000 2.592 287 L HA 0.179 4.519 4.340 0.000 0.000 0.227 287 L C 1.069 177.954 176.870 0.025 0.000 1.127 287 L CA -0.252 54.602 54.840 0.023 0.000 0.884 287 L CB -0.113 41.965 42.059 0.032 0.000 1.065 287 L HN 0.130 nan 8.230 nan 0.000 0.457 288 G N 0.247 109.055 108.800 0.013 0.000 2.800 288 G HA2 0.471 4.431 3.960 0.000 0.000 0.340 288 G HA3 0.471 4.431 3.960 0.000 0.000 0.340 288 G C 0.302 175.195 174.900 -0.011 0.000 1.089 288 G CA -0.184 44.921 45.100 0.008 0.000 1.144 288 G HN 0.164 nan 8.290 nan 0.000 0.461 289 G N 0.791 109.589 108.800 -0.003 0.000 2.588 289 G HA2 0.311 4.271 3.960 0.000 0.000 0.278 289 G HA3 0.311 4.271 3.960 0.000 0.000 0.278 289 G C 1.236 176.054 174.900 -0.136 0.000 1.307 289 G CA -0.830 44.243 45.100 -0.045 0.000 1.016 289 G HN 0.478 nan 8.290 nan 0.000 0.503 290 L N -1.263 119.765 121.223 -0.326 0.000 2.191 290 L HA -0.015 4.325 4.340 0.000 0.000 0.212 290 L C 1.723 178.235 176.870 -0.596 0.000 1.103 290 L CA 1.068 55.571 54.840 -0.561 0.000 0.769 290 L CB -0.288 41.230 42.059 -0.903 0.000 0.908 290 L HN 0.422 nan 8.230 nan 0.000 0.438 291 F N -1.623 118.331 119.950 0.008 0.000 2.639 291 F HA 0.096 4.623 4.527 -0.000 0.000 0.302 291 F C 2.278 178.085 175.800 0.011 0.000 1.097 291 F CA 0.083 58.088 58.000 0.008 0.000 1.294 291 F CB -0.332 38.673 39.000 0.007 0.000 1.027 291 F HN 0.004 nan 8.300 nan 0.000 0.550 292 S N -0.317 115.444 115.700 0.101 0.000 2.399 292 S HA -0.182 4.288 4.470 0.000 0.000 0.231 292 S C 1.983 176.624 174.600 0.069 0.000 1.022 292 S CA 0.919 59.168 58.200 0.081 0.000 0.983 292 S CB -0.148 63.078 63.200 0.044 0.000 0.803 292 S HN 0.150 nan 8.310 nan 0.000 0.480 293 K N 1.719 122.153 120.400 0.056 0.000 2.057 293 K HA 0.013 4.334 4.320 0.000 0.000 0.206 293 K C 2.631 179.267 176.600 0.060 0.000 1.050 293 K CA 1.882 58.198 56.287 0.049 0.000 0.935 293 K CB -1.298 31.221 32.500 0.033 0.000 0.715 293 K HN 0.754 nan 8.250 nan 0.000 0.439 294 T N -1.358 113.245 114.554 0.081 0.000 2.857 294 T HA 0.016 4.367 4.350 0.000 0.000 0.266 294 T C 0.838 175.578 174.700 0.067 0.000 1.048 294 T CA 0.335 62.481 62.100 0.076 0.000 1.139 294 T CB -0.148 68.778 68.868 0.097 0.000 0.874 294 T HN 0.115 nan 8.240 nan 0.000 0.455 298 E N 1.074 121.287 120.200 0.021 0.000 2.106 298 E HA -0.033 4.317 4.350 0.000 0.000 0.192 298 E C 1.733 178.330 176.600 -0.004 0.000 0.984 298 E CA 1.584 57.989 56.400 0.007 0.000 0.806 298 E CB -0.011 29.692 29.700 0.006 0.000 0.750 298 E HN 0.373 nan 8.360 nan 0.000 0.458 299 V N 1.410 121.324 119.914 0.001 0.000 2.453 299 V HA -0.207 3.913 4.120 0.000 0.000 0.247 299 V C 2.240 178.312 176.094 -0.037 0.000 1.048 299 V CA 1.240 63.531 62.300 -0.015 0.000 1.049 299 V CB -0.334 31.492 31.823 0.005 0.000 0.672 299 V HN 0.254 nan 8.190 nan 0.000 0.457 300 L N -0.295 120.920 121.223 -0.013 0.000 2.083 300 L HA -0.168 4.172 4.340 0.000 0.000 0.209 300 L C 2.624 179.481 176.870 -0.022 0.000 1.083 300 L CA 1.762 56.594 54.840 -0.013 0.000 0.752 300 L CB -0.861 41.231 42.059 0.054 0.000 0.899 300 L HN 0.349 nan 8.230 nan 0.000 0.433 301 T N -1.092 113.455 114.554 -0.012 0.000 2.720 301 T HA -0.186 4.164 4.350 0.000 0.000 0.268 301 T C 1.845 176.522 174.700 -0.037 0.000 1.037 301 T CA 1.158 63.250 62.100 -0.014 0.000 1.144 301 T CB -0.095 68.768 68.868 -0.008 0.000 0.864 301 T HN 0.245 nan 8.240 nan 0.000 0.444 302 E N 0.628 120.796 120.200 -0.055 0.000 2.072 302 E HA 0.001 4.351 4.350 0.000 0.000 0.191 302 E C 2.240 178.771 176.600 -0.115 0.000 0.985 302 E CA 0.703 57.057 56.400 -0.076 0.000 0.801 302 E CB -0.254 29.399 29.700 -0.078 0.000 0.750 302 E HN 0.519 nan 8.360 nan 0.000 0.452 303 I N 0.701 121.177 120.570 -0.157 0.000 2.202 303 I HA -0.263 3.907 4.170 0.000 0.000 0.242 303 I C 2.379 178.397 176.117 -0.164 0.000 1.091 303 I CA 0.761 61.912 61.300 -0.248 0.000 1.368 303 I CB -0.230 37.498 38.000 -0.453 0.000 1.058 303 I HN 0.046 nan 8.210 nan 0.000 0.410 304 L N 0.262 121.433 121.223 -0.087 0.000 2.265 304 L HA -0.184 4.156 4.340 0.000 0.000 0.215 304 L C 2.669 179.528 176.870 -0.018 0.000 1.117 304 L CA 0.959 55.793 54.840 -0.009 0.000 0.782 304 L CB -0.532 41.544 42.059 0.028 0.000 0.914 304 L HN 0.224 nan 8.230 nan 0.000 0.441 305 R N -0.391 120.085 120.500 -0.041 0.000 2.092 305 R HA -0.112 4.228 4.340 0.000 0.000 0.231 305 R C 1.970 178.245 176.300 -0.042 0.000 1.119 305 R CA 1.208 57.286 56.100 -0.037 0.000 0.970 305 R CB 0.122 30.396 30.300 -0.044 0.000 0.864 305 R HN 0.187 nan 8.270 nan 0.000 0.440 306 V N -0.527 119.349 119.914 -0.063 0.000 2.949 306 V HA -0.002 4.118 4.120 0.000 0.000 0.245 306 V C 0.105 176.169 176.094 -0.050 0.000 1.086 306 V CA 0.863 63.122 62.300 -0.068 0.000 1.097 306 V CB 0.377 32.138 31.823 -0.105 0.000 0.762 306 V HN 0.215 nan 8.190 nan 0.000 0.470 307 D N -0.554 119.824 120.400 -0.038 0.000 2.441 307 D HA 0.287 4.927 4.640 0.000 0.000 0.287 307 D C -1.980 174.363 176.300 0.071 0.000 1.198 307 D CA -2.013 51.997 54.000 0.016 0.000 0.894 307 D CB 1.635 42.459 40.800 0.041 0.000 1.070 307 D HN 0.070 nan 8.370 nan 0.000 0.499 308 P HA -0.094 nan 4.420 nan 0.000 0.218 308 P C 0.801 178.157 177.300 0.093 0.000 1.146 308 P CA 0.929 64.066 63.100 0.062 0.000 0.813 308 P CB 0.314 32.036 31.700 0.037 0.000 0.778 309 A N -2.113 120.767 122.820 0.100 0.000 2.307 309 A HA 0.095 4.415 4.320 0.000 0.000 0.218 309 A C 0.545 178.212 177.584 0.140 0.000 1.228 309 A CA -0.510 51.586 52.037 0.099 0.000 0.857 309 A CB -1.385 17.658 19.000 0.072 0.000 0.897 309 A HN 0.089 nan 8.150 nan 0.000 0.495 310 F N 1.119 121.092 119.950 0.039 0.000 2.629 310 F HA 0.250 4.777 4.527 0.000 0.000 0.377 310 F C 0.116 175.954 175.800 0.063 0.000 1.101 310 F CA 0.261 58.298 58.000 0.062 0.000 1.301 310 F CB 0.251 39.286 39.000 0.059 0.000 1.062 310 F HN 0.293 nan 8.300 nan 0.000 0.583 311 D N 4.543 124.528 120.400 -0.693 0.000 2.863 311 D HA 0.243 4.883 4.640 0.000 0.000 0.245 311 D C 0.344 176.240 176.300 -0.674 0.000 1.211 311 D CA -0.592 53.122 54.000 -0.477 0.000 0.888 311 D CB 1.418 42.102 40.800 -0.194 0.000 1.483 311 D HN 0.531 nan 8.370 nan 0.000 0.533 312 K N 1.672 121.828 120.400 -0.406 0.000 2.044 312 K HA -0.152 4.168 4.320 0.000 0.000 0.210 312 K C 0.830 177.393 176.600 -0.061 0.000 1.049 312 K CA 1.348 57.525 56.287 -0.183 0.000 0.927 312 K CB 0.053 32.547 32.500 -0.011 0.000 0.713 312 K HN 0.539 nan 8.250 nan 0.000 0.443 313 D N 0.261 120.619 120.400 -0.071 0.000 2.117 313 D HA -0.112 4.528 4.640 0.000 0.000 0.198 313 D C 1.993 178.262 176.300 -0.051 0.000 0.982 313 D CA 0.975 54.950 54.000 -0.043 0.000 0.828 313 D CB -0.052 40.725 40.800 -0.038 0.000 0.967 313 D HN 0.179 nan 8.370 nan 0.000 0.464 314 R N -0.186 120.274 120.500 -0.067 0.000 2.115 314 R HA -0.094 4.246 4.340 0.000 0.000 0.230 314 R C 2.265 178.560 176.300 -0.009 0.000 1.111 314 R CA 0.451 56.531 56.100 -0.033 0.000 0.976 314 R CB -0.419 29.875 30.300 -0.010 0.000 0.870 314 R HN 0.191 nan 8.270 nan 0.000 0.445 315 F N 1.677 121.505 119.950 -0.204 0.000 2.102 315 F HA -0.145 4.383 4.527 0.001 0.000 0.298 315 F C 1.896 177.624 175.800 -0.120 0.000 1.105 315 F CA 1.364 59.268 58.000 -0.159 0.000 1.239 315 F CB -0.315 38.545 39.000 -0.233 0.000 0.991 315 F HN -0.117 nan 8.300 nan 0.000 0.474 316 L N 0.062 121.164 121.223 -0.202 0.000 2.191 316 L HA -0.197 4.143 4.340 0.000 0.000 0.212 316 L C 2.434 179.145 176.870 -0.265 0.000 1.103 316 L CA 0.925 55.594 54.840 -0.286 0.000 0.769 316 L CB -0.641 41.358 42.059 -0.101 0.000 0.908 316 L HN 0.042 nan 8.230 nan 0.000 0.438 317 K N 0.003 120.295 120.400 -0.179 0.000 2.103 317 K HA -0.197 4.123 4.320 0.000 0.000 0.204 317 K C 1.959 178.459 176.600 -0.166 0.000 1.052 317 K CA 1.166 57.367 56.287 -0.143 0.000 0.945 317 K CB -0.269 32.180 32.500 -0.086 0.000 0.722 317 K HN 0.395 nan 8.250 nan 0.000 0.443 318 Q N 0.383 120.079 119.800 -0.174 0.000 2.167 318 Q HA -0.134 4.207 4.340 0.000 0.000 0.202 318 Q C 2.052 177.916 176.000 -0.228 0.000 0.970 318 Q CA 1.425 57.148 55.803 -0.134 0.000 0.855 318 Q CB -0.040 28.685 28.738 -0.022 0.000 0.911 318 Q HN 0.239 nan 8.270 nan 0.000 0.438 319 C N 0.684 119.736 119.300 -0.414 0.000 2.446 319 C HA -0.097 4.363 4.460 0.000 0.000 0.277 319 C C 2.500 177.262 174.990 -0.379 0.000 1.275 319 C CA 1.138 59.893 59.018 -0.438 0.000 1.727 319 C CB -0.796 26.598 27.740 -0.576 0.000 2.010 319 C HN 0.676 nan 8.230 nan 0.000 0.486 320 E N 0.746 120.746 120.200 -0.333 0.000 2.107 320 E HA -0.135 4.215 4.350 0.000 0.000 0.191 320 E C 1.554 178.006 176.600 -0.246 0.000 0.982 320 E CA 0.919 57.132 56.400 -0.311 0.000 0.809 320 E CB -0.012 29.546 29.700 -0.237 0.000 0.756 320 E HN 0.595 nan 8.360 nan 0.000 0.459 321 N N 0.074 118.663 118.700 -0.186 0.000 2.392 321 N HA -0.045 4.695 4.740 0.000 0.000 0.177 321 N C 0.722 176.166 175.510 -0.110 0.000 1.066 321 N CA 0.927 53.897 53.050 -0.134 0.000 0.895 321 N CB 0.398 38.825 38.487 -0.099 0.000 0.988 321 N HN 0.246 nan 8.380 nan 0.000 0.457 322 D N -0.151 120.181 120.400 -0.114 0.000 3.081 322 D HA 0.218 4.859 4.640 0.000 0.000 0.243 322 D C 1.805 178.032 176.300 -0.122 0.000 1.388 322 D CA -0.133 53.839 54.000 -0.046 0.000 1.245 322 D CB -0.088 40.751 40.800 0.066 0.000 1.319 322 D HN -0.132 nan 8.370 nan 0.000 0.377 323 I N 1.247 121.738 120.570 -0.131 0.000 2.099 323 I HA -0.203 3.967 4.170 0.000 0.000 0.239 323 I C 2.382 178.289 176.117 -0.350 0.000 1.066 323 I CA 1.052 62.190 61.300 -0.270 0.000 1.324 323 I CB -0.382 37.591 38.000 -0.045 0.000 1.037 323 I HN 0.142 nan 8.210 nan 0.000 0.401 324 I N 0.663 121.005 120.570 -0.380 0.000 2.127 324 I HA -0.205 3.965 4.170 0.000 0.000 0.241 324 I C -0.321 175.549 176.117 -0.411 0.000 1.075 324 I CA 1.780 62.732 61.300 -0.580 0.000 1.334 324 I CB -1.772 35.587 38.000 -1.070 0.000 1.040 324 I HN 0.157 nan 8.210 nan 0.000 0.405 325 P HA -0.125 nan 4.420 nan 0.000 0.215 325 P C 1.169 178.346 177.300 -0.205 0.000 1.157 325 P CA 1.468 64.423 63.100 -0.242 0.000 0.868 325 P CB -0.108 31.477 31.700 -0.192 0.000 0.788 326 N N -0.782 117.760 118.700 -0.264 0.000 2.142 326 N HA -0.085 4.655 4.740 0.000 0.000 0.186 326 N C 1.748 177.022 175.510 -0.393 0.000 1.023 326 N CA 1.102 53.981 53.050 -0.286 0.000 0.852 326 N CB -0.856 37.456 38.487 -0.293 0.000 0.998 326 N HN 0.001 nan 8.380 nan 0.000 0.424 327 V N 2.024 121.616 119.914 -0.536 0.000 2.323 327 V HA -0.111 4.009 4.120 0.000 0.000 0.244 327 V C 2.502 178.528 176.094 -0.112 0.000 1.041 327 V CA 0.941 63.002 62.300 -0.398 0.000 1.025 327 V CB -0.451 31.161 31.823 -0.352 0.000 0.656 327 V HN 0.261 nan 8.190 nan 0.000 0.451 328 L N 0.027 121.274 121.223 0.040 0.000 2.046 328 L HA -0.219 4.121 4.340 0.000 0.000 0.208 328 L C 2.676 179.538 176.870 -0.013 0.000 1.077 328 L CA 2.154 57.035 54.840 0.068 0.000 0.747 328 L CB -0.252 41.821 42.059 0.023 0.000 0.896 328 L HN 0.446 nan 8.230 nan 0.000 0.432 329 E N 0.562 120.730 120.200 -0.053 0.000 2.077 329 E HA -0.093 4.257 4.350 0.000 0.000 0.193 329 E C 1.073 177.643 176.600 -0.050 0.000 0.989 329 E CA 0.973 57.347 56.400 -0.044 0.000 0.800 329 E CB -0.134 29.536 29.700 -0.050 0.000 0.746 329 E HN 0.495 nan 8.360 nan 0.000 0.452 333 S N 1.519 117.116 115.700 -0.171 0.000 2.556 333 S HA 0.419 4.889 4.470 0.000 0.000 0.216 333 S C 1.503 175.874 174.600 -0.382 0.000 0.970 333 S CA 0.674 58.787 58.200 -0.145 0.000 0.912 333 S CB 0.519 63.692 63.200 -0.045 0.000 0.790 333 S HN 0.972 nan 8.310 nan 0.000 0.504 334 G N 2.553 110.943 108.800 -0.683 0.000 2.249 334 G HA2 -0.258 3.702 3.960 0.000 0.000 0.273 334 G HA3 -0.258 3.702 3.960 0.000 0.000 0.273 334 G C -0.371 174.396 174.900 -0.222 0.000 1.036 334 G CA -0.162 44.488 45.100 -0.750 0.000 0.824 334 G HN 0.587 nan 8.290 nan 0.000 0.504 335 E N -0.004 120.125 120.200 -0.119 0.000 1.861 335 E HA 0.397 4.747 4.350 0.000 0.000 0.263 335 E C 1.718 178.346 176.600 0.045 0.000 1.137 335 E CA -0.549 55.847 56.400 -0.007 0.000 0.944 335 E CB 0.422 30.127 29.700 0.009 0.000 1.092 335 E HN 0.444 nan 8.360 nan 0.000 0.420 336 L N 1.874 123.145 121.223 0.080 0.000 2.083 336 L HA -0.200 4.140 4.340 0.000 0.000 0.209 336 L C 1.584 178.560 176.870 0.176 0.000 1.083 336 L CA 0.979 55.930 54.840 0.184 0.000 0.752 336 L CB -0.170 42.010 42.059 0.201 0.000 0.899 336 L HN 0.430 nan 8.230 nan 0.000 0.433 337 D N 0.339 120.796 120.400 0.095 0.000 2.117 337 D HA -0.141 4.499 4.640 0.000 0.000 0.197 337 D C 2.297 178.620 176.300 0.038 0.000 0.987 337 D CA 1.300 55.323 54.000 0.038 0.000 0.829 337 D CB 0.009 40.826 40.800 0.028 0.000 0.961 337 D HN 0.345 nan 8.370 nan 0.000 0.460 338 I N 0.374 120.997 120.570 0.088 0.000 2.252 338 I HA -0.218 3.952 4.170 0.000 0.000 0.245 338 I C 2.350 178.609 176.117 0.237 0.000 1.102 338 I CA 0.353 61.746 61.300 0.156 0.000 1.385 338 I CB -0.071 38.029 38.000 0.167 0.000 1.064 338 I HN -0.017 nan 8.210 nan 0.000 0.414 339 L N 1.289 122.628 121.223 0.193 0.000 2.046 339 L HA -0.225 4.116 4.340 0.000 0.000 0.208 339 L C 2.450 179.431 176.870 0.186 0.000 1.077 339 L CA 1.883 56.862 54.840 0.231 0.000 0.747 339 L CB -0.707 41.496 42.059 0.241 0.000 0.896 339 L HN 0.107 nan 8.230 nan 0.000 0.432 340 K N -1.005 119.372 120.400 -0.039 0.000 2.209 340 K HA -0.187 4.134 4.320 0.000 0.000 0.204 340 K C 1.415 177.868 176.600 -0.245 0.000 1.048 340 K CA 1.558 57.553 56.287 -0.486 0.000 0.940 340 K CB -0.029 32.006 32.500 -0.775 0.000 0.729 340 K HN 0.341 nan 8.250 nan 0.000 0.451 341 D N -0.922 119.405 120.400 -0.121 0.000 2.277 341 D HA -0.083 4.558 4.640 0.000 0.000 0.208 341 D C 0.880 177.055 176.300 -0.209 0.000 0.962 341 D CA 0.784 54.672 54.000 -0.188 0.000 0.865 341 D CB 0.010 40.682 40.800 -0.214 0.000 0.939 341 D HN 0.346 nan 8.370 nan 0.000 0.510 342 W N 0.167 121.427 121.300 -0.065 0.000 3.114 342 W HA 0.160 4.820 4.660 0.000 0.000 0.279 342 W C 0.395 176.896 176.519 -0.030 0.000 1.277 342 W CA -0.244 57.085 57.345 -0.028 0.000 1.630 342 W CB 0.431 29.895 29.460 0.006 0.000 1.087 342 W HN -0.168 nan 8.180 nan 0.000 0.637 343 C N -0.785 118.606 119.300 0.153 0.000 2.562 343 C HA 0.476 4.936 4.460 0.000 0.000 0.332 343 C C 0.029 175.023 174.990 0.007 0.000 1.201 343 C CA -1.193 57.905 59.018 0.132 0.000 1.803 343 C CB 0.305 28.159 27.740 0.190 0.000 2.328 343 C HN 0.013 nan 8.230 nan 0.000 0.500 344 Y N 0.634 120.979 120.300 0.074 0.000 2.314 344 Y HA 0.105 4.655 4.550 0.000 0.000 0.334 344 Y C 1.727 177.666 175.900 0.065 0.000 1.266 344 Y CA 0.453 58.582 58.100 0.048 0.000 1.391 344 Y CB 0.462 38.947 38.460 0.042 0.000 1.306 344 Y HN 0.834 nan 8.280 nan 0.000 0.558 345 E N 1.335 121.640 120.200 0.174 0.000 2.048 345 E HA -0.320 4.031 4.350 0.000 0.000 0.202 345 E C 2.006 178.702 176.600 0.160 0.000 1.021 345 E CA 1.789 58.274 56.400 0.143 0.000 0.825 345 E CB -0.153 29.608 29.700 0.102 0.000 0.756 345 E HN 0.846 nan 8.360 nan 0.000 0.454 346 A N 0.018 122.915 122.820 0.128 0.000 1.972 346 A HA -0.156 4.164 4.320 0.000 0.000 0.219 346 A C 2.344 179.958 177.584 0.049 0.000 1.169 346 A CA 2.003 54.082 52.037 0.070 0.000 0.635 346 A CB -0.803 18.225 19.000 0.048 0.000 0.810 346 A HN 0.387 nan 8.150 nan 0.000 0.446 347 T N -1.527 113.086 114.554 0.099 0.000 2.737 347 T HA -0.166 4.184 4.350 0.000 0.000 0.265 347 T C 1.820 176.554 174.700 0.056 0.000 1.038 347 T CA 1.607 63.749 62.100 0.069 0.000 1.144 347 T CB -0.469 68.473 68.868 0.123 0.000 0.866 347 T HN 0.582 nan 8.240 nan 0.000 0.434 348 Y N 2.296 122.596 120.300 -0.000 0.000 2.165 348 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 348 Y C 2.629 178.500 175.900 -0.049 0.000 1.155 348 Y CA 1.296 59.388 58.100 -0.014 0.000 1.164 348 Y CB -0.642 37.822 38.460 0.007 0.000 0.978 348 Y HN 0.106 nan 8.280 nan 0.000 0.513 349 S N 0.257 115.884 115.700 -0.122 0.000 2.370 349 S HA -0.247 4.223 4.470 0.000 0.000 0.226 349 S C 1.843 176.083 174.600 -0.599 0.000 1.033 349 S CA 1.495 59.500 58.200 -0.325 0.000 1.011 349 S CB -0.307 62.796 63.200 -0.162 0.000 0.852 349 S HN 0.537 nan 8.310 nan 0.000 0.457 350 Q N 0.761 120.341 119.800 -0.367 0.000 2.079 350 Q HA 0.066 4.406 4.340 0.000 0.000 0.200 350 Q C 2.302 178.153 176.000 -0.248 0.000 0.974 350 Q CA 1.010 56.626 55.803 -0.313 0.000 0.840 350 Q CB -0.573 28.070 28.738 -0.159 0.000 0.898 350 Q HN 0.511 nan 8.270 nan 0.000 0.430 351 L N -0.096 120.994 121.223 -0.222 0.000 2.109 351 L HA -0.077 4.263 4.340 0.000 0.000 0.207 351 L C 2.419 179.168 176.870 -0.201 0.000 1.086 351 L CA 0.880 55.617 54.840 -0.172 0.000 0.760 351 L CB -0.577 41.399 42.059 -0.139 0.000 0.910 351 L HN 0.093 nan 8.230 nan 0.000 0.437 352 A N -0.634 121.966 122.820 -0.367 0.000 1.898 352 A HA -0.222 4.098 4.320 0.000 0.000 0.216 352 A C 2.011 179.578 177.584 -0.029 0.000 1.181 352 A CA 1.353 53.194 52.037 -0.328 0.000 0.620 352 A CB -0.689 17.860 19.000 -0.753 0.000 0.819 352 A HN 0.360 nan 8.150 nan 0.000 0.442 353 H N 0.422 119.399 119.070 -0.154 0.000 2.267 353 H HA -0.111 4.445 4.556 0.000 0.000 0.291 353 H C -0.318 174.994 175.328 -0.026 0.000 1.094 353 H CA 2.171 58.177 56.048 -0.070 0.000 1.227 353 H CB -2.013 27.718 29.762 -0.053 0.000 1.351 353 H HN 0.356 nan 8.280 nan 0.000 0.483 354 P HA -0.100 nan 4.420 nan 0.000 0.216 354 P C 1.643 179.014 177.300 0.119 0.000 1.150 354 P CA 1.239 64.396 63.100 0.095 0.000 0.837 354 P CB -0.069 31.675 31.700 0.074 0.000 0.786 355 I N -0.896 119.733 120.570 0.100 0.000 2.252 355 I HA -0.263 3.907 4.170 0.000 0.000 0.245 355 I C 2.420 178.642 176.117 0.176 0.000 1.102 355 I CA 1.499 62.895 61.300 0.160 0.000 1.385 355 I CB -0.696 37.308 38.000 0.008 0.000 1.064 355 I HN -0.026 nan 8.210 nan 0.000 0.414 356 Q N 0.271 120.129 119.800 0.098 0.000 2.170 356 Q HA -0.253 4.087 4.340 0.000 0.000 0.203 356 Q C 2.238 178.276 176.000 0.064 0.000 0.976 356 Q CA 1.370 57.218 55.803 0.075 0.000 0.858 356 Q CB -0.088 28.669 28.738 0.032 0.000 0.907 356 Q HN 0.574 nan 8.270 nan 0.000 0.433 357 Q N -0.223 119.614 119.800 0.061 0.000 2.079 357 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 357 Q C 2.135 178.166 176.000 0.052 0.000 0.974 357 Q CA 1.198 57.026 55.803 0.042 0.000 0.840 357 Q CB -0.135 28.627 28.738 0.040 0.000 0.898 357 Q HN 0.382 nan 8.270 nan 0.000 0.430 358 A N 1.497 124.372 122.820 0.092 0.000 1.902 358 A HA -0.207 4.113 4.320 0.000 0.000 0.217 358 A C 1.892 179.489 177.584 0.022 0.000 1.181 358 A CA 1.456 53.526 52.037 0.054 0.000 0.623 358 A CB -0.282 18.788 19.000 0.116 0.000 0.818 358 A HN 0.169 nan 8.150 nan 0.000 0.443 359 K N -0.297 120.160 120.400 0.096 0.000 2.147 359 K HA -0.020 4.300 4.320 0.000 0.000 0.205 359 K C 2.168 178.791 176.600 0.038 0.000 1.049 359 K CA 0.958 57.292 56.287 0.079 0.000 0.936 359 K CB -0.282 32.295 32.500 0.130 0.000 0.722 359 K HN 0.447 nan 8.250 nan 0.000 0.446 360 A N 0.931 123.771 122.820 0.033 0.000 2.015 360 A HA -0.090 4.230 4.320 0.000 0.000 0.219 360 A C 1.682 179.270 177.584 0.006 0.000 1.163 360 A CA 1.055 53.103 52.037 0.018 0.000 0.646 360 A CB -0.139 18.869 19.000 0.013 0.000 0.806 360 A HN 0.103 nan 8.150 nan 0.000 0.448 361 L N -0.972 120.250 121.223 -0.002 0.000 2.611 361 L HA 0.185 4.525 4.340 0.000 0.000 0.229 361 L C 1.591 178.446 176.870 -0.024 0.000 1.137 361 L CA 1.187 56.018 54.840 -0.014 0.000 0.901 361 L CB -1.358 40.690 42.059 -0.020 0.000 1.098 361 L HN 0.613 nan 8.230 nan 0.000 0.456 362 G N 0.816 109.603 108.800 -0.021 0.000 2.198 362 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 362 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 362 G C 0.441 175.305 174.900 -0.061 0.000 1.025 362 G CA 0.160 45.244 45.100 -0.026 0.000 0.769 362 G HN 0.331 nan 8.290 nan 0.000 0.507 363 L N -0.479 120.675 121.223 -0.115 0.000 2.453 363 L HA 0.414 4.754 4.340 0.000 0.000 0.261 363 L C 0.610 177.299 176.870 -0.302 0.000 1.179 363 L CA -0.388 54.331 54.840 -0.202 0.000 0.813 363 L CB 0.622 42.522 42.059 -0.266 0.000 1.110 363 L HN 0.129 nan 8.230 nan 0.000 0.466 364 Q N 1.605 121.254 119.800 -0.252 0.000 2.333 364 Q HA 0.425 4.765 4.340 0.000 0.000 0.267 364 Q C -1.238 174.661 176.000 -0.168 0.000 1.012 364 Q CA -0.490 55.223 55.803 -0.151 0.000 0.824 364 Q CB 2.154 30.990 28.738 0.164 0.000 1.290 364 Q HN 0.283 nan 8.270 nan 0.000 0.449 365 F N 1.890 121.906 119.950 0.110 0.000 2.390 365 F HA 0.201 4.728 4.527 0.000 0.000 0.361 365 F C 0.968 176.794 175.800 0.042 0.000 1.124 365 F CA -0.292 57.770 58.000 0.104 0.000 1.149 365 F CB 0.655 39.683 39.000 0.046 0.000 1.160 365 F HN 0.552 nan 8.300 nan 0.000 0.501 366 H N -0.261 118.905 119.070 0.159 0.000 2.592 366 H HA 0.233 4.789 4.556 0.000 0.000 0.279 366 H C 0.456 175.845 175.328 0.102 0.000 1.089 366 H CA -0.217 55.894 56.048 0.105 0.000 1.150 366 H CB 0.272 30.068 29.762 0.057 0.000 1.575 366 H HN 0.364 nan 8.280 nan 0.000 0.547 367 S N 1.214 117.049 115.700 0.225 0.000 2.572 367 S HA 0.368 4.838 4.470 0.000 0.000 0.279 367 S C 0.435 175.101 174.600 0.110 0.000 1.341 367 S CA -0.204 58.092 58.200 0.159 0.000 1.043 367 S CB 0.967 64.264 63.200 0.161 0.000 0.887 367 S HN 0.386 nan 8.310 nan 0.000 0.516 368 R N 0.686 121.240 120.500 0.091 0.000 2.740 368 R HA 0.496 4.836 4.340 0.000 0.000 0.273 368 R C -1.122 175.215 176.300 0.061 0.000 0.998 368 R CA -0.673 55.466 56.100 0.065 0.000 0.900 368 R CB 1.512 31.846 30.300 0.058 0.000 1.223 368 R HN 0.503 nan 8.270 nan 0.000 0.466 369 I N 2.771 123.368 120.570 0.045 0.000 2.365 369 I HA 0.067 4.237 4.170 0.000 0.000 0.291 369 I C 0.830 176.967 176.117 0.034 0.000 1.004 369 I CA -0.155 61.171 61.300 0.043 0.000 1.311 369 I CB 1.440 39.452 38.000 0.019 0.000 1.401 369 I HN 0.507 nan 8.210 nan 0.000 0.491 370 L N 4.738 125.987 121.223 0.043 0.000 2.221 370 L HA 0.343 4.684 4.340 0.000 0.000 0.202 370 L C 0.059 176.945 176.870 0.026 0.000 1.074 370 L CA 1.530 56.391 54.840 0.034 0.000 0.795 370 L CB 0.228 42.312 42.059 0.041 0.000 0.960 370 L HN 0.735 nan 8.230 nan 0.000 0.458 371 D N -1.944 118.477 120.400 0.035 0.000 2.683 371 D HA 0.444 5.084 4.640 0.000 0.000 0.246 371 D C -1.472 174.846 176.300 0.030 0.000 1.238 371 D CA -0.320 53.694 54.000 0.024 0.000 0.759 371 D CB 1.345 42.167 40.800 0.035 0.000 1.349 371 D HN -0.013 nan 8.370 nan 0.000 0.426 372 I N 2.304 122.870 120.570 -0.008 0.000 2.534 372 I HA 0.481 4.651 4.170 0.000 0.000 0.288 372 I C -1.158 174.940 176.117 -0.032 0.000 1.077 372 I CA -0.590 60.694 61.300 -0.027 0.000 1.051 372 I CB 1.819 39.712 38.000 -0.178 0.000 1.234 372 I HN 0.427 nan 8.210 nan 0.000 0.425 373 D N 3.277 123.690 120.400 0.021 0.000 2.768 373 D HA 0.253 4.893 4.640 0.000 0.000 0.327 373 D C -0.573 175.745 176.300 0.029 0.000 1.302 373 D CA -0.914 53.087 54.000 0.001 0.000 0.897 373 D CB 0.584 41.387 40.800 0.006 0.000 1.420 373 D HN 0.503 nan 8.370 nan 0.000 0.494 374 N N -1.410 117.290 118.700 -0.001 0.000 2.740 374 N HA -0.109 4.631 4.740 0.000 0.000 0.248 374 N C -0.747 174.775 175.510 0.020 0.000 1.062 374 N CA 0.704 53.753 53.050 -0.001 0.000 0.704 374 N CB -1.119 37.364 38.487 -0.007 0.000 0.968 374 N HN 0.385 nan 8.380 nan 0.000 0.547 375 V N 0.125 120.035 119.914 -0.006 0.000 2.521 375 V HA 0.317 4.437 4.120 0.000 0.000 0.286 375 V C 0.532 176.618 176.094 -0.014 0.000 1.034 375 V CA 0.284 62.574 62.300 -0.015 0.000 1.045 375 V CB 1.385 33.137 31.823 -0.118 0.000 0.974 375 V HN 0.277 nan 8.190 nan 0.000 0.480 376 D N 3.078 123.486 120.400 0.014 0.000 2.602 376 D HA 0.473 5.113 4.640 0.000 0.000 0.236 376 D C -1.429 174.903 176.300 0.053 0.000 1.209 376 D CA -0.670 53.343 54.000 0.021 0.000 0.831 376 D CB 1.929 42.739 40.800 0.016 0.000 1.478 376 D HN 0.374 nan 8.370 nan 0.000 0.438 377 L N 2.117 123.380 121.223 0.067 0.000 2.264 377 L HA 0.818 5.158 4.340 0.000 0.000 0.289 377 L C -0.403 176.513 176.870 0.077 0.000 1.044 377 L CA -0.142 54.759 54.840 0.101 0.000 0.807 377 L CB 0.360 42.492 42.059 0.122 0.000 1.192 377 L HN 0.510 nan 8.230 nan 0.000 0.425 384 E N 0.521 120.684 120.200 -0.061 0.000 2.118 384 E HA -0.248 4.102 4.350 0.000 0.000 0.195 384 E C 1.664 178.229 176.600 -0.058 0.000 0.992 384 E CA 2.699 59.068 56.400 -0.051 0.000 0.804 384 E CB 0.031 29.707 29.700 -0.040 0.000 0.741 384 E HN 0.851 nan 8.360 nan 0.000 0.458 385 Q N -0.746 118.999 119.800 -0.092 0.000 2.435 385 Q HA 0.177 4.517 4.340 0.000 0.000 0.207 385 Q C 0.760 176.712 176.000 -0.080 0.000 0.956 385 Q CA 0.724 56.474 55.803 -0.088 0.000 0.917 385 Q CB 0.592 29.191 28.738 -0.232 0.000 0.997 385 Q HN 0.338 nan 8.270 nan 0.000 0.497 386 G N -0.321 108.421 108.800 -0.098 0.000 2.340 386 G HA2 0.028 3.988 3.960 0.000 0.000 0.282 386 G HA3 0.028 3.988 3.960 0.000 0.000 0.282 386 G C -3.067 171.777 174.900 -0.093 0.000 1.312 386 G CA -1.039 44.001 45.100 -0.099 0.000 0.942 386 G HN -0.133 nan 8.290 nan 0.000 0.495 387 P HA 0.507 nan 4.420 nan 0.000 0.276 387 P C -0.523 176.795 177.300 0.031 0.000 1.230 387 P CA -0.097 62.969 63.100 -0.058 0.000 0.776 387 P CB 1.738 33.376 31.700 -0.103 0.000 0.888 388 V N 4.502 124.466 119.914 0.084 0.000 2.555 388 V HA 0.321 4.441 4.120 0.000 0.000 0.302 388 V C -0.014 176.187 176.094 0.178 0.000 1.038 388 V CA -0.717 61.687 62.300 0.172 0.000 0.887 388 V CB 1.789 33.669 31.823 0.095 0.000 0.991 388 V HN 0.376 nan 8.190 nan 0.000 0.434 389 L N 5.498 126.859 121.223 0.229 0.000 2.325 389 L HA 0.595 4.935 4.340 0.000 0.000 0.281 389 L C -0.360 176.617 176.870 0.178 0.000 1.004 389 L CA -0.163 54.747 54.840 0.115 0.000 0.823 389 L CB 1.568 43.555 42.059 -0.120 0.000 1.236 389 L HN 0.481 nan 8.230 nan 0.000 0.415 390 I N 5.540 126.205 120.570 0.159 0.000 2.312 390 I HA 0.423 4.593 4.170 0.000 0.000 0.290 390 I C 0.152 176.375 176.117 0.177 0.000 1.008 390 I CA -0.479 60.928 61.300 0.179 0.000 1.226 390 I CB 1.010 39.094 38.000 0.139 0.000 1.371 390 I HN 0.540 nan 8.210 nan 0.000 0.468 391 I N 3.253 123.951 120.570 0.213 0.000 2.982 391 I HA 0.816 4.986 4.170 0.000 0.000 0.312 391 I C -0.127 176.077 176.117 0.145 0.000 1.041 391 I CA -0.391 61.009 61.300 0.168 0.000 1.053 391 I CB 2.354 40.443 38.000 0.148 0.000 1.248 391 I HN 0.524 nan 8.210 nan 0.000 0.471 392 T N 0.382 114.993 114.554 0.095 0.000 2.896 392 T HA 0.824 5.175 4.350 0.000 0.000 0.297 392 T C -0.830 173.921 174.700 0.085 0.000 1.108 392 T CA -0.628 61.487 62.100 0.024 0.000 1.004 392 T CB 1.964 70.828 68.868 -0.008 0.000 1.159 392 T HN 1.024 nan 8.240 nan 0.000 0.499 393 F N -1.499 118.389 119.950 -0.104 0.000 2.770 393 F HA 0.695 5.223 4.527 0.000 0.000 0.313 393 F C -1.688 174.084 175.800 -0.046 0.000 1.154 393 F CA -1.219 56.708 58.000 -0.122 0.000 0.923 393 F CB 1.331 40.187 39.000 -0.240 0.000 1.301 393 F HN 0.702 nan 8.300 nan 0.000 0.449 394 Q N 1.380 121.281 119.800 0.168 0.000 2.309 394 Q HA 0.861 5.201 4.340 0.000 0.000 0.264 394 Q C -1.226 174.928 176.000 0.256 0.000 1.008 394 Q CA -1.332 54.526 55.803 0.091 0.000 0.853 394 Q CB 2.450 31.206 28.738 0.031 0.000 1.314 394 Q HN 1.002 nan 8.270 nan 0.000 0.448 395 A N 2.075 125.031 122.820 0.227 0.000 2.549 395 A HA 0.472 4.792 4.320 0.000 0.000 0.297 395 A C -1.465 176.222 177.584 0.172 0.000 1.061 395 A CA -0.686 51.503 52.037 0.253 0.000 0.690 395 A CB 1.759 21.010 19.000 0.419 0.000 1.287 395 A HN 0.682 nan 8.150 nan 0.000 0.402 396 Q N 0.963 120.842 119.800 0.132 0.000 2.307 396 Q HA 0.690 5.030 4.340 0.000 0.000 0.262 396 Q C -1.278 174.785 176.000 0.104 0.000 0.961 396 Q CA -0.210 55.655 55.803 0.103 0.000 0.882 396 Q CB 1.885 30.672 28.738 0.082 0.000 1.264 396 Q HN 0.665 nan 8.270 nan 0.000 0.446 397 L N 1.686 122.971 121.223 0.104 0.000 2.350 397 L HA 0.734 5.074 4.340 0.000 0.000 0.260 397 L C -0.548 176.371 176.870 0.083 0.000 1.015 397 L CA -1.004 53.898 54.840 0.104 0.000 0.821 397 L CB 2.048 44.192 42.059 0.141 0.000 1.370 397 L HN 0.325 nan 8.230 nan 0.000 0.416 401 V N 7.633 127.575 119.914 0.047 0.000 2.540 401 V HA 0.729 4.849 4.120 0.000 0.000 0.302 401 V C 0.041 176.090 176.094 -0.074 0.000 1.035 401 V CA -0.664 61.633 62.300 -0.004 0.000 0.873 401 V CB 2.184 33.981 31.823 -0.043 0.000 0.992 401 V HN 0.955 nan 8.190 nan 0.000 0.428 402 R N 2.441 122.879 120.500 -0.104 0.000 2.854 402 R HA 0.557 4.897 4.340 0.000 0.000 0.271 402 R C -0.664 175.581 176.300 -0.092 0.000 0.996 402 R CA -0.878 55.141 56.100 -0.134 0.000 0.961 402 R CB 1.812 31.952 30.300 -0.266 0.000 1.182 402 R HN 0.890 nan 8.270 nan 0.000 0.479 403 N N 0.718 119.372 118.700 -0.075 0.000 2.447 403 N HA 0.269 5.009 4.740 0.000 0.000 0.271 403 N C -2.222 173.267 175.510 -0.035 0.000 1.226 403 N CA -1.763 51.253 53.050 -0.056 0.000 0.980 403 N CB 0.089 38.549 38.487 -0.045 0.000 1.206 403 N HN 0.105 nan 8.380 nan 0.000 0.558 404 P HA -0.140 nan 4.420 nan 0.000 0.220 404 P C 0.481 177.776 177.300 -0.009 0.000 1.144 404 P CA 1.639 64.734 63.100 -0.009 0.000 0.800 404 P CB 0.141 31.836 31.700 -0.008 0.000 0.772 405 K N -2.173 118.216 120.400 -0.018 0.000 2.432 405 K HA 0.125 4.445 4.320 0.000 0.000 0.196 405 K C 1.310 177.895 176.600 -0.025 0.000 1.038 405 K CA 0.782 57.058 56.287 -0.018 0.000 0.986 405 K CB -0.307 32.181 32.500 -0.019 0.000 0.782 405 K HN 0.163 nan 8.250 nan 0.000 0.485 406 G N 1.715 110.492 108.800 -0.037 0.000 2.175 406 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 406 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 406 G C -0.427 174.423 174.900 -0.084 0.000 0.982 406 G CA -0.174 44.889 45.100 -0.062 0.000 0.641 406 G HN 0.360 nan 8.290 nan 0.000 0.527 407 E N 0.025 120.186 120.200 -0.066 0.000 2.343 407 E HA 0.466 4.816 4.350 0.000 0.000 0.269 407 E C 0.303 176.856 176.600 -0.078 0.000 1.047 407 E CA -0.663 55.700 56.400 -0.062 0.000 0.874 407 E CB 2.016 31.691 29.700 -0.042 0.000 1.033 407 E HN 0.089 nan 8.360 nan 0.000 0.409 408 V N 3.317 123.189 119.914 -0.071 0.000 2.470 408 V HA -0.013 4.107 4.120 0.000 0.000 0.276 408 V C 0.979 177.046 176.094 -0.045 0.000 1.040 408 V CA 0.086 62.345 62.300 -0.068 0.000 1.008 408 V CB 0.908 32.699 31.823 -0.054 0.000 0.990 408 V HN 0.670 nan 8.190 nan 0.000 0.477 409 V N 1.310 121.197 119.914 -0.044 0.000 3.477 409 V HA 0.522 4.642 4.120 0.000 0.000 0.297 409 V C 0.281 176.365 176.094 -0.015 0.000 1.433 409 V CA 0.226 62.508 62.300 -0.030 0.000 1.052 409 V CB 0.064 31.865 31.823 -0.037 0.000 0.895 409 V HN 0.851 nan 8.190 nan 0.000 0.438 410 E N -0.291 119.904 120.200 -0.010 0.000 2.381 410 E HA 0.509 4.859 4.350 0.000 0.000 0.286 410 E C 0.004 176.619 176.600 0.025 0.000 0.960 410 E CA 0.199 56.607 56.400 0.014 0.000 0.793 410 E CB 1.702 31.418 29.700 0.027 0.000 1.225 410 E HN 0.786 nan 8.360 nan 0.000 0.420 411 G N 3.084 111.903 108.800 0.032 0.000 2.568 411 G HA2 -0.135 3.825 3.960 0.000 0.000 0.222 411 G HA3 -0.135 3.825 3.960 0.000 0.000 0.222 411 G C -1.039 173.875 174.900 0.023 0.000 1.321 411 G CA -0.023 45.100 45.100 0.038 0.000 0.893 411 G HN 0.619 nan 8.290 nan 0.000 0.569 412 D N 0.052 120.469 120.400 0.027 0.000 2.452 412 D HA 0.390 5.030 4.640 0.000 0.000 0.226 412 D C -1.269 175.043 176.300 0.021 0.000 1.366 412 D CA -0.674 53.336 54.000 0.016 0.000 0.986 412 D CB 1.679 42.488 40.800 0.016 0.000 1.420 412 D HN 0.156 nan 8.370 nan 0.000 0.583 413 P HA -0.022 nan 4.420 nan 0.000 0.228 413 P C 0.147 177.458 177.300 0.018 0.000 1.151 413 P CA 0.738 63.848 63.100 0.017 0.000 0.770 413 P CB 0.610 32.308 31.700 -0.003 0.000 0.786 414 D N -0.845 119.562 120.400 0.013 0.000 2.398 414 D HA 0.073 4.713 4.640 0.000 0.000 0.210 414 D C 0.602 176.910 176.300 0.013 0.000 1.094 414 D CA 0.169 54.175 54.000 0.011 0.000 0.839 414 D CB 0.912 41.715 40.800 0.005 0.000 0.963 414 D HN 0.283 nan 8.370 nan 0.000 0.506 415 K N 1.360 121.771 120.400 0.018 0.000 2.221 415 K HA 0.406 4.727 4.320 0.000 0.000 0.258 415 K C -0.947 175.669 176.600 0.027 0.000 0.944 415 K CA -0.508 55.790 56.287 0.019 0.000 0.823 415 K CB 2.262 34.773 32.500 0.018 0.000 1.113 415 K HN -0.308 nan 8.250 nan 0.000 0.431 416 V N 5.996 125.925 119.914 0.025 0.000 2.383 416 V HA 0.287 4.407 4.120 0.000 0.000 0.275 416 V C -0.048 176.068 176.094 0.035 0.000 1.036 416 V CA -0.756 61.564 62.300 0.033 0.000 0.889 416 V CB 0.984 32.824 31.823 0.028 0.000 0.985 416 V HN 0.669 nan 8.190 nan 0.000 0.459 417 L N 5.841 127.091 121.223 0.045 0.000 2.289 417 L HA 0.603 4.943 4.340 0.000 0.000 0.285 417 L C 0.396 177.293 176.870 0.046 0.000 1.049 417 L CA -0.243 54.621 54.840 0.040 0.000 0.804 417 L CB 1.227 43.312 42.059 0.043 0.000 1.195 417 L HN 0.627 nan 8.230 nan 0.000 0.428 421 Y N 3.280 123.255 120.300 -0.541 0.000 2.420 421 Y HA 0.734 5.284 4.550 0.000 0.000 0.334 421 Y C 0.311 175.987 175.900 -0.374 0.000 1.094 421 Y CA -0.556 57.218 58.100 -0.543 0.000 1.126 421 Y CB 2.255 40.023 38.460 -1.155 0.000 1.217 421 Y HN 0.284 nan 8.280 nan 0.000 0.462 422 V N 2.328 122.334 119.914 0.153 0.000 2.443 422 V HA 0.292 4.412 4.120 0.000 0.000 0.293 422 V C -1.395 174.985 176.094 0.478 0.000 1.021 422 V CA -0.998 61.419 62.300 0.194 0.000 0.848 422 V CB 0.881 32.776 31.823 0.121 0.000 0.998 422 V HN 0.608 nan 8.190 nan 0.000 0.424 423 W N 2.748 124.122 121.300 0.124 0.000 2.587 423 W HA 0.797 5.458 4.660 0.000 0.000 0.324 423 W C 0.065 176.671 176.519 0.144 0.000 1.040 423 W CA -1.300 56.134 57.345 0.149 0.000 1.222 423 W CB 2.054 31.632 29.460 0.197 0.000 1.381 423 W HN 0.604 nan 8.180 nan 0.000 0.483 424 A N 4.892 127.892 122.820 0.301 0.000 2.249 424 A HA 0.791 5.111 4.320 0.000 0.000 0.314 424 A C -1.039 176.708 177.584 0.272 0.000 1.290 424 A CA -0.521 51.657 52.037 0.235 0.000 0.893 424 A CB 0.196 19.280 19.000 0.140 0.000 1.165 424 A HN 0.635 nan 8.150 nan 0.000 0.530 425 L N 2.287 123.721 121.223 0.353 0.000 2.307 425 L HA 0.476 4.816 4.340 0.000 0.000 0.284 425 L C -0.266 176.957 176.870 0.589 0.000 1.023 425 L CA -0.567 54.569 54.840 0.494 0.000 0.810 425 L CB 1.636 44.026 42.059 0.551 0.000 1.231 425 L HN 0.739 nan 8.230 nan 0.000 0.423 426 C N 3.994 123.614 119.300 0.532 0.000 2.411 426 C HA 0.533 4.993 4.460 0.000 0.000 0.330 426 C C 0.145 175.251 174.990 0.192 0.000 1.224 426 C CA -0.640 58.556 59.018 0.296 0.000 1.770 426 C CB 1.673 29.352 27.740 -0.101 0.000 2.297 426 C HN 0.895 nan 8.230 nan 0.000 0.507 427 R N 2.828 123.146 120.500 -0.303 0.000 2.407 427 R HA 0.332 4.672 4.340 0.000 0.000 0.303 427 R C -0.834 175.277 176.300 -0.315 0.000 0.981 427 R CA -0.261 55.403 56.100 -0.727 0.000 0.905 427 R CB 0.813 30.253 30.300 -1.435 0.000 1.099 427 R HN 0.815 nan 8.270 nan 0.000 0.459 428 D N 3.207 123.456 120.400 -0.252 0.000 2.393 428 D HA 0.011 4.651 4.640 0.000 0.000 0.232 428 D C 0.412 176.598 176.300 -0.189 0.000 1.192 428 D CA -0.020 53.897 54.000 -0.137 0.000 0.882 428 D CB 1.250 41.979 40.800 -0.119 0.000 1.038 428 D HN 0.420 nan 8.370 nan 0.000 0.499 429 Q N 2.285 121.989 119.800 -0.161 0.000 2.541 429 Q HA -0.071 4.270 4.340 0.000 0.000 0.215 429 Q C 0.120 176.051 176.000 -0.115 0.000 0.977 429 Q CA 0.784 56.495 55.803 -0.154 0.000 0.934 429 Q CB 0.378 29.040 28.738 -0.127 0.000 0.988 429 Q HN 0.620 nan 8.270 nan 0.000 0.521 430 D N 0.074 120.413 120.400 -0.100 0.000 2.369 430 D HA -0.019 4.621 4.640 0.000 0.000 0.211 430 D C 0.074 176.324 176.300 -0.083 0.000 1.077 430 D CA 0.054 54.006 54.000 -0.080 0.000 0.842 430 D CB 0.460 41.221 40.800 -0.064 0.000 0.947 430 D HN 0.142 nan 8.370 nan 0.000 0.509 431 E N 1.327 121.465 120.200 -0.104 0.000 2.299 431 E HA 0.002 4.352 4.350 0.000 0.000 0.272 431 E C 0.875 177.425 176.600 -0.084 0.000 1.043 431 E CA -0.234 56.108 56.400 -0.098 0.000 0.895 431 E CB 0.840 30.469 29.700 -0.119 0.000 1.011 431 E HN -0.121 nan 8.360 nan 0.000 0.432 432 L N 4.399 125.585 121.223 -0.062 0.000 2.093 432 L HA 0.020 4.361 4.340 0.000 0.000 0.208 432 L C 0.334 177.178 176.870 -0.044 0.000 1.085 432 L CA 1.338 56.149 54.840 -0.047 0.000 0.755 432 L CB -0.467 41.572 42.059 -0.033 0.000 0.904 432 L HN 0.586 nan 8.230 nan 0.000 0.435 433 N N -0.128 118.550 118.700 -0.037 0.000 2.437 433 N HA 0.183 4.923 4.740 0.000 0.000 0.259 433 N C -1.858 173.616 175.510 -0.059 0.000 0.983 433 N CA -2.341 50.695 53.050 -0.023 0.000 0.937 433 N CB 1.253 39.762 38.487 0.036 0.000 1.122 433 N HN -0.036 nan 8.380 nan 0.000 0.499 434 P HA -0.133 nan 4.420 nan 0.000 0.222 434 P C 0.222 177.474 177.300 -0.080 0.000 1.147 434 P CA 1.224 64.217 63.100 -0.178 0.000 0.790 434 P CB 0.030 31.555 31.700 -0.292 0.000 0.780 435 Y N -0.269 120.141 120.300 0.183 0.000 2.490 435 Y HA 0.357 4.907 4.550 0.000 0.000 0.281 435 Y C 2.165 178.177 175.900 0.186 0.000 1.174 435 Y CA 0.341 58.568 58.100 0.211 0.000 1.295 435 Y CB -0.518 38.028 38.460 0.142 0.000 1.062 435 Y HN 0.014 nan 8.280 nan 0.000 0.522 436 A N -1.123 121.820 122.820 0.206 0.000 2.603 436 A HA 0.663 4.983 4.320 0.000 0.000 0.277 436 A C 1.753 179.353 177.584 0.027 0.000 1.158 436 A CA 0.438 52.527 52.037 0.088 0.000 0.962 436 A CB -0.333 18.673 19.000 0.009 0.000 1.189 436 A HN 0.180 nan 8.150 nan 0.000 0.552 437 A N -0.798 122.047 122.820 0.041 0.000 2.123 437 A HA 0.273 4.594 4.320 0.000 0.000 0.214 437 A C 0.331 177.816 177.584 -0.164 0.000 1.152 437 A CA 0.150 52.103 52.037 -0.139 0.000 0.728 437 A CB -0.306 18.515 19.000 -0.299 0.000 0.814 437 A HN 0.580 nan 8.150 nan 0.000 0.464 438 W N 0.143 121.550 121.300 0.180 0.000 2.417 438 W HA 0.682 5.342 4.660 0.000 0.000 0.317 438 W C 0.525 177.223 176.519 0.298 0.000 1.121 438 W CA -0.461 57.049 57.345 0.275 0.000 1.208 438 W CB 0.800 30.507 29.460 0.411 0.000 1.253 438 W HN -0.003 nan 8.180 nan 0.000 0.533 439 R N 1.770 122.604 120.500 0.557 0.000 2.808 439 R HA 0.510 4.850 4.340 0.000 0.000 0.272 439 R C -1.363 175.252 176.300 0.525 0.000 0.995 439 R CA -1.603 54.775 56.100 0.463 0.000 0.917 439 R CB 2.048 32.409 30.300 0.102 0.000 1.217 439 R HN 0.363 nan 8.270 nan 0.000 0.471 440 L N 2.418 123.876 121.223 0.391 0.000 2.410 440 L HA 0.093 4.434 4.340 0.000 0.000 0.273 440 L C 0.224 177.266 176.870 0.287 0.000 1.144 440 L CA 0.370 55.349 54.840 0.233 0.000 0.863 440 L CB 0.854 42.888 42.059 -0.042 0.000 1.140 440 L HN 0.683 nan 8.230 nan 0.000 0.463 441 L N 3.155 124.494 121.223 0.194 0.000 2.467 441 L HA 0.499 4.839 4.340 0.000 0.000 0.213 441 L C -0.232 176.657 176.870 0.031 0.000 1.053 441 L CA 0.719 55.619 54.840 0.099 0.000 0.847 441 L CB 0.179 42.214 42.059 -0.039 0.000 1.075 441 L HN 0.806 nan 8.230 nan 0.000 0.479 442 D N -1.275 119.131 120.400 0.010 0.000 2.622 442 D HA 0.435 5.076 4.640 0.000 0.000 0.255 442 D C -1.594 174.678 176.300 -0.047 0.000 1.246 442 D CA -0.281 53.710 54.000 -0.015 0.000 0.795 442 D CB 2.082 42.892 40.800 0.017 0.000 1.369 442 D HN 0.056 nan 8.370 nan 0.000 0.425 443 I N 0.718 121.266 120.570 -0.036 0.000 2.775 443 I HA 0.638 4.808 4.170 0.000 0.000 0.295 443 I C -1.692 174.484 176.117 0.098 0.000 1.287 443 I CA -0.169 61.139 61.300 0.014 0.000 1.029 443 I CB 1.668 39.552 38.000 -0.194 0.000 1.282 443 I HN 0.489 nan 8.210 nan 0.000 0.426 444 S N 5.487 121.295 115.700 0.179 0.000 2.627 444 S HA 1.038 5.508 4.470 0.000 0.000 0.283 444 S C -0.891 173.768 174.600 0.097 0.000 1.127 444 S CA -0.116 58.148 58.200 0.108 0.000 0.863 444 S CB 2.159 65.397 63.200 0.065 0.000 1.121 444 S HN 1.442 nan 8.310 nan 0.000 0.479 445 A N 0.401 123.201 122.820 -0.034 0.000 2.540 445 A HA 0.919 5.240 4.320 0.000 0.000 0.291 445 A C -0.701 176.763 177.584 -0.199 0.000 1.083 445 A CA -0.323 51.576 52.037 -0.230 0.000 0.650 445 A CB 0.909 19.582 19.000 -0.546 0.000 1.292 445 A HN 1.950 nan 8.150 nan 0.000 0.435 446 S N -0.533 115.010 115.700 -0.262 0.000 2.542 446 S HA 0.629 5.099 4.470 0.000 0.000 0.276 446 S C -0.344 174.151 174.600 -0.174 0.000 1.148 446 S CA 0.288 58.388 58.200 -0.168 0.000 0.886 446 S CB 1.167 64.300 63.200 -0.111 0.000 1.109 446 S HN 2.231 nan 8.310 nan 0.000 0.458 447 S N 1.951 117.581 115.700 -0.116 0.000 2.585 447 S HA 0.394 4.864 4.470 0.000 0.000 0.273 447 S C 0.893 175.452 174.600 -0.067 0.000 1.339 447 S CA 0.332 58.480 58.200 -0.087 0.000 1.028 447 S CB 0.796 63.966 63.200 -0.050 0.000 0.906 447 S HN 1.196 nan 8.310 nan 0.000 0.528 448 T N -2.055 112.470 114.554 -0.048 0.000 3.215 448 T HA 0.277 4.627 4.350 0.000 0.000 0.271 448 T C -0.026 174.670 174.700 -0.006 0.000 1.012 448 T CA -0.607 61.474 62.100 -0.032 0.000 0.899 448 T CB -0.629 68.220 68.868 -0.032 0.000 1.089 448 T HN 0.727 nan 8.240 nan 0.000 0.552 449 E N 2.326 122.523 120.200 -0.004 0.000 2.608 449 E HA -0.028 4.322 4.350 0.000 0.000 0.259 449 E C -0.081 176.524 176.600 0.009 0.000 0.951 449 E CA 0.313 56.717 56.400 0.007 0.000 0.945 449 E CB 0.069 29.770 29.700 0.002 0.000 0.916 449 E HN 0.504 nan 8.360 nan 0.000 0.477 450 Q N 0.223 120.035 119.800 0.020 0.000 2.481 450 Q HA -0.222 4.119 4.340 0.000 0.000 0.283 450 Q C -0.484 175.526 176.000 0.017 0.000 1.292 450 Q CA 0.520 56.334 55.803 0.019 0.000 0.819 450 Q CB -1.518 27.226 28.738 0.010 0.000 1.202 450 Q HN 0.505 nan 8.270 nan 0.000 0.446 451 I N 0.000 120.585 120.570 0.024 0.000 2.984 451 I HA 0.000 4.170 4.170 0.000 0.000 0.288 451 I CA 0.000 61.306 61.300 0.010 0.000 1.566 451 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 451 I HN 0.000 nan 8.210 nan 0.000 0.494