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 3ans_1_A DATA FIRST_RESID 232 DATA SEQUENCE CNPSDMSHGY VTVKPRVRLH FVELGSGPAV CLCHGFPESW YSWRYQIPAL DATA SEQUENCE AQAGYRVLAM DMKGYGESSA PPEIEEYCME VLCKEMVTFL DKLGLSQAVF DATA SEQUENCE IGHDWGGMLV WYMALFYPER VRAVASLNTP FIPANPNMSP LESIKANPVF DATA SEQUENCE DYQLYFQEPG VAEAELEQNL SRTFKSLFRA SDESVLSMHK VCEAGGLFVN DATA SEQUENCE SPEEPSLSRM VTEEEIQFYV QQFKKSGFRG PLNWYRNMER NWKWACKSLG DATA SEQUENCE RKILIPALMV TAEKDFVLVP QMSQHMEDWI PHLKRGHIED CGHWTQMDKP DATA SEQUENCE TEVNQILIKW LDSD 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 232 C HA 0.000 nan 4.460 nan 0.000 0.325 232 C C 0.000 175.036 174.990 0.076 0.000 1.270 232 C CA 0.000 59.005 59.018 -0.022 0.000 1.963 232 C CB 0.000 27.666 27.740 -0.123 0.000 2.134 233 N N 5.292 124.045 118.700 0.088 0.000 2.457 233 N HA 0.472 5.212 4.740 0.000 0.000 0.250 233 N C -1.627 173.990 175.510 0.179 0.000 0.982 233 N CA -1.937 51.177 53.050 0.107 0.000 0.941 233 N CB 2.099 40.633 38.487 0.078 0.000 1.120 233 N HN 0.455 nan 8.380 nan 0.000 0.505 234 P HA -0.135 nan 4.420 nan 0.000 0.215 234 P C 1.135 178.657 177.300 0.370 0.000 1.153 234 P CA 1.357 64.719 63.100 0.436 0.000 0.853 234 P CB 0.173 32.200 31.700 0.544 0.000 0.788 235 S N -1.495 114.345 115.700 0.233 0.000 2.507 235 S HA -0.118 4.352 4.470 0.000 0.000 0.235 235 S C 1.310 175.987 174.600 0.127 0.000 0.988 235 S CA 1.104 59.402 58.200 0.164 0.000 0.944 235 S CB -1.015 62.243 63.200 0.097 0.000 0.762 235 S HN 0.074 nan 8.310 nan 0.000 0.526 236 D N 0.966 121.433 120.400 0.111 0.000 2.340 236 D HA 0.210 4.850 4.640 0.000 0.000 0.220 236 D C 0.121 176.438 176.300 0.027 0.000 1.039 236 D CA 0.400 54.438 54.000 0.063 0.000 0.866 236 D CB 0.042 40.873 40.800 0.052 0.000 0.913 236 D HN 0.385 nan 8.370 nan 0.000 0.523 237 M N -0.227 119.384 119.600 0.018 0.000 2.537 237 M HA 0.233 4.713 4.480 0.000 0.000 0.324 237 M C 0.415 176.607 176.300 -0.180 0.000 1.187 237 M CA -0.971 54.234 55.300 -0.158 0.000 0.993 237 M CB 1.418 33.781 32.600 -0.395 0.000 1.666 237 M HN -0.344 nan 8.290 nan 0.000 0.461 238 S N 1.876 117.425 115.700 -0.251 0.000 2.499 238 S HA 0.259 4.729 4.470 0.000 0.000 0.275 238 S C -0.717 173.607 174.600 -0.461 0.000 1.257 238 S CA -0.324 57.747 58.200 -0.214 0.000 1.050 238 S CB 0.019 63.120 63.200 -0.164 0.000 0.937 238 S HN 0.527 nan 8.310 nan 0.000 0.490 239 H N 2.984 121.909 119.070 -0.242 0.000 2.481 239 H HA 0.464 5.020 4.556 0.000 0.000 0.333 239 H C 0.528 175.552 175.328 -0.507 0.000 1.066 239 H CA -0.510 55.315 56.048 -0.370 0.000 1.209 239 H CB 1.462 31.195 29.762 -0.048 0.000 1.445 239 H HN 0.772 nan 8.280 nan 0.000 0.488 240 G N 2.133 110.295 108.800 -1.063 0.000 2.432 240 G HA2 0.483 4.443 3.960 0.000 0.000 0.331 240 G HA3 0.483 4.443 3.960 0.000 0.000 0.331 240 G C -1.647 172.717 174.900 -0.894 0.000 1.170 240 G CA -0.414 44.039 45.100 -1.079 0.000 0.943 240 G HN 0.438 nan 8.290 nan 0.000 0.483 241 Y N -0.224 120.088 120.300 0.020 0.000 2.396 241 Y HA 0.496 5.046 4.550 0.000 0.000 0.332 241 Y C -0.395 175.665 175.900 0.267 0.000 1.034 241 Y CA -0.871 57.355 58.100 0.209 0.000 1.057 241 Y CB 2.763 41.306 38.460 0.137 0.000 1.220 241 Y HN 0.373 nan 8.280 nan 0.000 0.440 242 V N 2.713 122.907 119.914 0.467 0.000 2.483 242 V HA 0.361 4.481 4.120 0.000 0.000 0.297 242 V C -0.380 175.882 176.094 0.280 0.000 1.027 242 V CA -0.864 61.640 62.300 0.339 0.000 0.855 242 V CB 2.027 34.052 31.823 0.337 0.000 0.995 242 V HN 0.833 nan 8.190 nan 0.000 0.424 243 T N 4.324 118.991 114.554 0.188 0.000 2.737 243 T HA 0.199 4.549 4.350 0.000 0.000 0.296 243 T C 1.098 175.867 174.700 0.114 0.000 0.922 243 T CA -0.023 62.160 62.100 0.138 0.000 1.079 243 T CB 1.148 70.073 68.868 0.094 0.000 0.892 243 T HN 0.711 nan 8.240 nan 0.000 0.514 244 V N 0.883 120.862 119.914 0.110 0.000 3.471 244 V HA 0.373 4.493 4.120 0.000 0.000 0.258 244 V C 0.482 176.598 176.094 0.036 0.000 1.192 244 V CA 0.274 62.623 62.300 0.082 0.000 1.116 244 V CB -0.803 31.077 31.823 0.094 0.000 0.792 244 V HN 0.898 nan 8.190 nan 0.000 0.459 245 K N -2.206 118.211 120.400 0.030 0.000 2.607 245 K HA 0.504 4.824 4.320 0.000 0.000 0.287 245 K C -2.895 173.713 176.600 0.013 0.000 0.996 245 K CA -1.311 54.982 56.287 0.009 0.000 0.876 245 K CB 0.884 33.375 32.500 -0.016 0.000 1.496 245 K HN -0.279 nan 8.250 nan 0.000 0.415 246 P HA -0.230 nan 4.420 nan 0.000 0.219 246 P C 0.681 177.988 177.300 0.011 0.000 1.161 246 P CA 1.498 64.603 63.100 0.008 0.000 0.909 246 P CB 0.107 31.807 31.700 -0.000 0.000 0.793 247 R N -1.274 119.227 120.500 0.003 0.000 2.236 247 R HA 0.099 4.439 4.340 0.000 0.000 0.208 247 R C 0.099 176.410 176.300 0.017 0.000 1.036 247 R CA 0.591 56.693 56.100 0.005 0.000 1.001 247 R CB -0.163 30.132 30.300 -0.010 0.000 0.896 247 R HN 0.174 nan 8.270 nan 0.000 0.464 248 V N 2.873 122.801 119.914 0.022 0.000 2.443 248 V HA 0.307 4.427 4.120 0.000 0.000 0.293 248 V C -0.226 175.917 176.094 0.081 0.000 1.021 248 V CA -0.963 61.359 62.300 0.036 0.000 0.848 248 V CB 1.741 33.560 31.823 -0.006 0.000 0.998 248 V HN 0.212 nan 8.190 nan 0.000 0.424 249 R N 5.127 125.700 120.500 0.122 0.000 2.740 249 R HA 0.872 5.212 4.340 0.000 0.000 0.282 249 R C -1.762 174.678 176.300 0.233 0.000 0.969 249 R CA -0.866 55.346 56.100 0.188 0.000 0.918 249 R CB 1.953 32.379 30.300 0.211 0.000 1.175 249 R HN 0.552 nan 8.270 nan 0.000 0.464 250 L N 3.122 124.514 121.223 0.282 0.000 2.322 250 L HA 0.414 4.754 4.340 0.000 0.000 0.281 250 L C -0.000 177.089 176.870 0.366 0.000 1.014 250 L CA -0.993 54.011 54.840 0.273 0.000 0.815 250 L CB 1.616 43.758 42.059 0.138 0.000 1.247 250 L HN 0.664 nan 8.230 nan 0.000 0.421 251 H N 4.127 123.316 119.070 0.198 0.000 2.472 251 H HA 0.545 5.101 4.556 0.000 0.000 0.335 251 H C -1.518 173.877 175.328 0.113 0.000 1.136 251 H CA -0.497 55.544 56.048 -0.011 0.000 1.264 251 H CB 1.736 31.461 29.762 -0.062 0.000 1.486 251 H HN 0.491 nan 8.280 nan 0.000 0.517 252 F N 1.790 121.187 119.950 -0.922 0.000 2.662 252 F HA 0.544 5.071 4.527 0.000 0.000 0.312 252 F C -2.027 173.185 175.800 -0.981 0.000 1.113 252 F CA -1.085 56.445 58.000 -0.784 0.000 0.951 252 F CB 0.504 39.346 39.000 -0.263 0.000 1.344 252 F HN 0.176 nan 8.300 nan 0.000 0.462 253 V N 1.140 120.612 119.914 -0.737 0.000 2.547 253 V HA 0.518 4.638 4.120 0.000 0.000 0.299 253 V C -0.811 175.099 176.094 -0.308 0.000 1.040 253 V CA -0.565 61.243 62.300 -0.819 0.000 0.913 253 V CB 1.591 32.703 31.823 -1.185 0.000 0.992 253 V HN 0.885 nan 8.190 nan 0.000 0.449 254 E N 3.370 123.395 120.200 -0.291 0.000 2.246 254 E HA 0.684 5.034 4.350 0.000 0.000 0.266 254 E C -1.973 174.568 176.600 -0.098 0.000 0.880 254 E CA -0.655 55.709 56.400 -0.060 0.000 0.762 254 E CB 2.040 31.778 29.700 0.063 0.000 1.180 254 E HN 0.505 nan 8.360 nan 0.000 0.416 255 L N 4.042 125.235 121.223 -0.050 0.000 2.493 255 L HA 0.787 5.127 4.340 0.000 0.000 0.265 255 L C -0.527 176.335 176.870 -0.014 0.000 0.954 255 L CA 0.675 55.490 54.840 -0.041 0.000 0.844 255 L CB 1.954 43.988 42.059 -0.042 0.000 1.302 255 L HN 0.729 nan 8.230 nan 0.000 0.405 256 G N 2.413 111.205 108.800 -0.013 0.000 2.612 256 G HA2 0.302 4.262 3.960 0.000 0.000 0.686 256 G HA3 0.302 4.262 3.960 0.000 0.000 0.686 256 G C -1.075 173.815 174.900 -0.016 0.000 1.274 256 G CA -0.381 44.714 45.100 -0.008 0.000 0.849 256 G HN 1.394 nan 8.290 nan 0.000 0.595 257 S N -0.534 115.147 115.700 -0.030 0.000 2.600 257 S HA 1.113 5.583 4.470 0.000 0.000 0.300 257 S C 0.618 175.174 174.600 -0.073 0.000 1.087 257 S CA 0.488 58.662 58.200 -0.044 0.000 0.965 257 S CB 1.981 65.152 63.200 -0.047 0.000 1.089 257 S HN 3.048 nan 8.310 nan 0.000 0.496 258 G N 0.738 109.493 108.800 -0.076 0.000 2.352 258 G HA2 0.152 4.112 3.960 0.000 0.000 0.324 258 G HA3 0.152 4.112 3.960 0.000 0.000 0.324 258 G C -3.443 171.422 174.900 -0.057 0.000 1.249 258 G CA -0.864 44.166 45.100 -0.117 0.000 1.053 258 G HN 0.780 nan 8.290 nan 0.000 0.492 259 P HA 0.482 nan 4.420 nan 0.000 0.268 259 P C 0.190 177.543 177.300 0.089 0.000 1.204 259 P CA 0.729 63.860 63.100 0.051 0.000 0.768 259 P CB 0.862 32.641 31.700 0.130 0.000 0.842 260 A N 3.367 126.192 122.820 0.009 0.000 2.492 260 A HA 0.341 4.661 4.320 0.000 0.000 0.254 260 A C -0.157 177.372 177.584 -0.092 0.000 1.091 260 A CA 0.042 52.050 52.037 -0.048 0.000 0.768 260 A CB -0.229 18.715 19.000 -0.093 0.000 1.028 260 A HN 0.388 nan 8.150 nan 0.000 0.498 261 V N 3.271 123.109 119.914 -0.127 0.000 2.407 261 V HA 0.268 4.388 4.120 0.000 0.000 0.291 261 V C -0.176 175.731 176.094 -0.312 0.000 1.018 261 V CA -0.688 61.481 62.300 -0.218 0.000 0.842 261 V CB 1.220 32.920 31.823 -0.206 0.000 0.996 261 V HN 1.009 nan 8.190 nan 0.000 0.426 262 C N 7.640 126.650 119.300 -0.484 0.000 2.265 262 C HA 0.646 5.106 4.460 0.000 0.000 0.332 262 C C -0.061 174.646 174.990 -0.472 0.000 1.248 262 C CA -0.580 58.114 59.018 -0.540 0.000 1.727 262 C CB -0.981 26.209 27.740 -0.917 0.000 2.348 262 C HN 0.826 nan 8.230 nan 0.000 0.519 263 L N 6.240 127.179 121.223 -0.474 0.000 2.275 263 L HA 0.474 4.814 4.340 0.000 0.000 0.288 263 L C -0.288 176.385 176.870 -0.329 0.000 1.046 263 L CA -0.259 54.141 54.840 -0.733 0.000 0.805 263 L CB 0.956 42.156 42.059 -1.431 0.000 1.193 263 L HN 0.627 nan 8.230 nan 0.000 0.426 264 C N 2.235 121.533 119.300 -0.004 0.000 2.321 264 C HA 0.404 4.864 4.460 0.000 0.000 0.323 264 C C 0.283 175.598 174.990 0.543 0.000 1.191 264 C CA -0.989 58.177 59.018 0.247 0.000 1.455 264 C CB -0.238 27.632 27.740 0.216 0.000 2.083 264 C HN 0.842 nan 8.230 nan 0.000 0.442 265 H N 0.870 120.308 119.070 0.612 0.000 2.581 265 H HA 0.697 5.253 4.556 0.000 0.000 0.369 265 H C 0.576 176.003 175.328 0.165 0.000 1.351 265 H CA 0.330 56.611 56.048 0.389 0.000 1.434 265 H CB 0.446 30.315 29.762 0.178 0.000 1.558 265 H HN 0.600 nan 8.280 nan 0.000 0.608 266 G N -0.828 108.216 108.800 0.407 0.000 2.990 266 G HA2 0.357 4.317 3.960 0.000 0.000 0.208 266 G HA3 0.357 4.317 3.960 0.000 0.000 0.208 266 G C -1.443 173.746 174.900 0.482 0.000 1.334 266 G CA -0.926 44.375 45.100 0.335 0.000 1.024 266 G HN 0.612 nan 8.290 nan 0.000 0.574 267 F N 1.675 121.928 119.950 0.506 0.000 2.421 267 F HA 0.636 5.163 4.527 0.000 0.000 0.337 267 F C -2.064 174.243 175.800 0.845 0.000 1.105 267 F CA -2.626 55.782 58.000 0.679 0.000 1.049 267 F CB 2.510 41.968 39.000 0.763 0.000 1.139 267 F HN 0.076 nan 8.300 nan 0.000 0.479 268 P HA 0.331 nan 4.420 nan 0.000 0.241 268 P C -1.360 176.280 177.300 0.566 0.000 1.696 268 P CA -0.120 62.945 63.100 -0.058 0.000 1.175 268 P CB 1.196 32.473 31.700 -0.705 0.000 1.551 269 E N 0.749 121.237 120.200 0.481 0.000 3.010 269 E HA 0.714 5.064 4.350 0.000 0.000 0.199 269 E C -0.546 175.948 176.600 -0.176 0.000 0.698 269 E CA -0.928 55.642 56.400 0.285 0.000 1.360 269 E CB 0.868 30.671 29.700 0.172 0.000 1.860 269 E HN 0.287 nan 8.360 nan 0.000 0.376 270 S N -1.077 114.217 115.700 -0.677 0.000 2.595 270 S HA 0.054 4.524 4.470 0.000 0.000 0.270 270 S C -0.489 173.959 174.600 -0.253 0.000 1.145 270 S CA -0.584 57.289 58.200 -0.545 0.000 0.825 270 S CB 0.106 63.190 63.200 -0.192 0.000 1.107 270 S HN 0.810 nan 8.310 nan 0.000 0.461 271 W N 1.950 123.342 121.300 0.153 0.000 2.331 271 W HA -0.214 4.446 4.660 0.000 0.000 0.291 271 W C 1.074 177.751 176.519 0.264 0.000 1.214 271 W CA 1.574 59.119 57.345 0.334 0.000 1.228 271 W CB -0.933 28.685 29.460 0.264 0.000 1.135 271 W HN 0.833 nan 8.180 nan 0.000 0.537 272 Y N 2.920 122.677 120.300 -0.905 0.000 2.497 272 Y HA -0.121 4.429 4.550 0.000 0.000 0.292 272 Y C 2.603 178.163 175.900 -0.567 0.000 1.137 272 Y CA 1.970 59.336 58.100 -1.224 0.000 1.285 272 Y CB -0.580 36.816 38.460 -1.775 0.000 0.991 272 Y HN -0.121 nan 8.280 nan 0.000 0.556 273 S N -0.965 114.543 115.700 -0.320 0.000 2.469 273 S HA -0.196 4.274 4.470 0.000 0.000 0.238 273 S C 0.849 175.148 174.600 -0.503 0.000 0.998 273 S CA 1.194 59.156 58.200 -0.396 0.000 0.957 273 S CB -0.532 62.429 63.200 -0.400 0.000 0.764 273 S HN 0.673 nan 8.310 nan 0.000 0.514 274 W N 2.494 123.718 121.300 -0.127 0.000 3.388 274 W HA 0.198 4.858 4.660 0.000 0.000 0.324 274 W C 1.890 178.326 176.519 -0.138 0.000 1.250 274 W CA -0.840 56.466 57.345 -0.066 0.000 1.809 274 W CB -0.104 29.387 29.460 0.052 0.000 1.083 274 W HN 0.257 nan 8.180 nan 0.000 0.685 275 R N -0.476 119.882 120.500 -0.238 0.000 2.139 275 R HA -0.249 4.091 4.340 0.000 0.000 0.243 275 R C 0.999 177.100 176.300 -0.332 0.000 1.145 275 R CA 1.600 57.452 56.100 -0.414 0.000 0.976 275 R CB -1.246 28.457 30.300 -0.994 0.000 0.866 275 R HN 0.238 nan 8.270 nan 0.000 0.449 276 Y N 1.058 121.307 120.300 -0.084 0.000 2.420 276 Y HA 0.023 4.573 4.550 0.000 0.000 0.292 276 Y C 2.317 178.234 175.900 0.029 0.000 1.119 276 Y CA 0.854 58.930 58.100 -0.040 0.000 1.229 276 Y CB -0.022 38.398 38.460 -0.067 0.000 1.026 276 Y HN 0.079 nan 8.280 nan 0.000 0.554 277 Q N -0.200 119.739 119.800 0.230 0.000 2.212 277 Q HA 0.021 4.362 4.340 0.000 0.000 0.199 277 Q C 2.143 178.221 176.000 0.130 0.000 0.950 277 Q CA 0.852 56.777 55.803 0.203 0.000 0.863 277 Q CB -0.257 28.668 28.738 0.312 0.000 0.944 277 Q HN 0.466 nan 8.270 nan 0.000 0.465 278 I N 1.655 122.302 120.570 0.128 0.000 2.091 278 I HA -0.254 3.916 4.170 0.000 0.000 0.239 278 I C -0.719 175.433 176.117 0.058 0.000 1.061 278 I CA 1.462 62.809 61.300 0.079 0.000 1.317 278 I CB -1.290 36.771 38.000 0.101 0.000 1.031 278 I HN 0.205 nan 8.210 nan 0.000 0.401 279 P HA -0.134 nan 4.420 nan 0.000 0.219 279 P C 1.384 178.720 177.300 0.061 0.000 1.150 279 P CA 1.927 65.056 63.100 0.049 0.000 0.814 279 P CB -0.011 31.715 31.700 0.043 0.000 0.787 280 A N 0.576 123.443 122.820 0.077 0.000 1.877 280 A HA -0.134 4.186 4.320 0.000 0.000 0.216 280 A C 2.454 180.093 177.584 0.092 0.000 1.186 280 A CA 1.445 53.531 52.037 0.081 0.000 0.620 280 A CB -1.588 17.465 19.000 0.088 0.000 0.822 280 A HN 0.113 nan 8.150 nan 0.000 0.443 281 L N -0.912 120.365 121.223 0.090 0.000 2.056 281 L HA -0.172 4.168 4.340 0.000 0.000 0.207 281 L C 3.108 180.084 176.870 0.177 0.000 1.078 281 L CA 1.030 55.943 54.840 0.120 0.000 0.749 281 L CB -0.686 41.394 42.059 0.035 0.000 0.901 281 L HN 0.450 nan 8.230 nan 0.000 0.433 282 A N -0.107 122.773 122.820 0.101 0.000 1.902 282 A HA -0.287 4.033 4.320 0.000 0.000 0.217 282 A C 2.224 179.839 177.584 0.052 0.000 1.181 282 A CA 1.920 53.999 52.037 0.071 0.000 0.623 282 A CB -0.541 18.480 19.000 0.035 0.000 0.818 282 A HN 0.403 nan 8.150 nan 0.000 0.443 283 Q N -0.021 119.811 119.800 0.053 0.000 2.170 283 Q HA 0.028 4.369 4.340 0.000 0.000 0.203 283 Q C 1.777 177.801 176.000 0.039 0.000 0.976 283 Q CA 1.808 57.633 55.803 0.036 0.000 0.858 283 Q CB -0.597 28.163 28.738 0.038 0.000 0.907 283 Q HN 0.552 nan 8.270 nan 0.000 0.433 284 A N -0.800 122.075 122.820 0.092 0.000 2.209 284 A HA 0.337 4.657 4.320 0.000 0.000 0.212 284 A C 1.339 178.919 177.584 -0.006 0.000 1.158 284 A CA 0.853 52.961 52.037 0.118 0.000 0.742 284 A CB -0.658 18.492 19.000 0.251 0.000 0.790 284 A HN 0.729 nan 8.150 nan 0.000 0.472 285 G N -2.550 106.195 108.800 -0.092 0.000 2.173 285 G HA2 -0.178 3.782 3.960 0.000 0.000 0.174 285 G HA3 -0.178 3.782 3.960 0.000 0.000 0.174 285 G C -0.348 174.189 174.900 -0.605 0.000 1.025 285 G CA -0.038 44.866 45.100 -0.326 0.000 0.706 285 G HN 0.411 nan 8.290 nan 0.000 0.499 286 Y N -0.977 119.303 120.300 -0.035 0.000 2.524 286 Y HA 0.705 5.255 4.550 0.000 0.000 0.344 286 Y C 0.633 176.503 175.900 -0.050 0.000 1.012 286 Y CA -1.237 56.834 58.100 -0.048 0.000 1.068 286 Y CB 1.386 39.814 38.460 -0.053 0.000 1.249 286 Y HN 0.153 nan 8.280 nan 0.000 0.468 287 R N 2.036 122.593 120.500 0.095 0.000 2.204 287 R HA 0.553 4.893 4.340 0.000 0.000 0.341 287 R C -1.821 174.486 176.300 0.011 0.000 1.035 287 R CA -0.299 55.818 56.100 0.028 0.000 0.887 287 R CB 0.224 30.522 30.300 -0.004 0.000 1.114 287 R HN 0.569 nan 8.270 nan 0.000 0.473 288 V N 6.910 126.823 119.914 -0.002 0.000 2.432 288 V HA 0.272 4.392 4.120 0.000 0.000 0.275 288 V C 0.193 176.259 176.094 -0.048 0.000 1.043 288 V CA -0.564 61.706 62.300 -0.049 0.000 0.925 288 V CB 1.445 33.244 31.823 -0.041 0.000 0.985 288 V HN 0.657 nan 8.190 nan 0.000 0.466 289 L N 5.020 126.185 121.223 -0.097 0.000 2.295 289 L HA 0.663 5.003 4.340 0.000 0.000 0.281 289 L C 0.243 177.053 176.870 -0.100 0.000 1.018 289 L CA -0.431 54.382 54.840 -0.044 0.000 0.841 289 L CB 1.469 43.426 42.059 -0.169 0.000 1.218 289 L HN 0.708 nan 8.230 nan 0.000 0.424 290 A N 5.693 128.500 122.820 -0.022 0.000 2.253 290 A HA 0.684 5.004 4.320 0.000 0.000 0.316 290 A C 0.147 177.805 177.584 0.123 0.000 1.327 290 A CA -0.614 51.429 52.037 0.011 0.000 0.917 290 A CB 0.606 19.700 19.000 0.156 0.000 1.162 290 A HN 0.587 nan 8.150 nan 0.000 0.535 291 M N 1.526 121.201 119.600 0.124 0.000 2.250 291 M HA 0.227 4.707 4.480 0.000 0.000 0.344 291 M C -0.506 176.035 176.300 0.401 0.000 1.150 291 M CA -0.296 55.085 55.300 0.135 0.000 1.147 291 M CB 0.300 32.897 32.600 -0.006 0.000 1.498 291 M HN 0.495 nan 8.290 nan 0.000 0.461 292 D N 2.905 123.541 120.400 0.394 0.000 2.316 292 D HA 0.288 4.928 4.640 0.000 0.000 0.245 292 D C 0.156 176.715 176.300 0.432 0.000 1.171 292 D CA -0.120 54.223 54.000 0.573 0.000 0.856 292 D CB 0.825 41.993 40.800 0.615 0.000 1.090 292 D HN 0.299 nan 8.370 nan 0.000 0.476 293 M N 0.968 120.802 119.600 0.390 0.000 2.207 293 M HA 0.066 4.546 4.480 0.000 0.000 0.311 293 M C 0.794 177.461 176.300 0.611 0.000 1.127 293 M CA -0.102 55.386 55.300 0.314 0.000 1.181 293 M CB 0.025 32.635 32.600 0.016 0.000 1.409 293 M HN 0.175 nan 8.290 nan 0.000 0.461 294 K N 0.364 121.118 120.400 0.590 0.000 2.484 294 K HA 0.154 4.474 4.320 0.000 0.000 0.280 294 K C 0.857 177.944 176.600 0.811 0.000 1.013 294 K CA 1.183 57.777 56.287 0.513 0.000 1.029 294 K CB -0.017 32.617 32.500 0.224 0.000 0.902 294 K HN 0.874 nan 8.250 nan 0.000 0.481 295 G N 2.818 111.953 108.800 0.557 0.000 2.195 295 G HA2 -0.248 3.712 3.960 0.000 0.000 0.224 295 G HA3 -0.248 3.712 3.960 0.000 0.000 0.224 295 G C -0.805 174.038 174.900 -0.095 0.000 0.990 295 G CA 0.015 45.307 45.100 0.320 0.000 0.639 295 G HN 0.588 nan 8.290 nan 0.000 0.514 296 Y N -0.153 120.253 120.300 0.178 0.000 2.499 296 Y HA 0.539 5.090 4.550 0.000 0.000 0.347 296 Y C 1.300 177.206 175.900 0.011 0.000 0.987 296 Y CA 0.309 58.404 58.100 -0.008 0.000 1.044 296 Y CB 1.756 40.316 38.460 0.167 0.000 1.245 296 Y HN 1.051 nan 8.280 nan 0.000 0.461 297 G N 1.823 110.615 108.800 -0.014 0.000 2.629 297 G HA2 -0.358 3.603 3.960 0.000 0.000 0.313 297 G HA3 -0.358 3.603 3.960 0.000 0.000 0.313 297 G C 0.733 175.669 174.900 0.061 0.000 1.217 297 G CA 0.859 45.974 45.100 0.026 0.000 0.994 297 G HN 0.741 nan 8.290 nan 0.000 0.549 298 E N 0.963 121.239 120.200 0.127 0.000 2.489 298 E HA 0.275 4.625 4.350 0.000 0.000 0.193 298 E C 0.857 177.588 176.600 0.218 0.000 1.057 298 E CA 0.344 56.789 56.400 0.075 0.000 0.866 298 E CB 0.227 29.816 29.700 -0.186 0.000 0.916 298 E HN 0.275 nan 8.360 nan 0.000 0.500 299 S N 0.845 116.712 115.700 0.278 0.000 2.617 299 S HA 0.205 4.675 4.470 0.000 0.000 0.269 299 S C 0.256 174.978 174.600 0.204 0.000 1.292 299 S CA -0.633 57.735 58.200 0.281 0.000 1.010 299 S CB 1.468 64.861 63.200 0.321 0.000 0.944 299 S HN 0.013 nan 8.310 nan 0.000 0.536 300 S N 1.419 117.225 115.700 0.177 0.000 2.572 300 S HA 0.402 4.872 4.470 0.000 0.000 0.279 300 S C 0.208 174.897 174.600 0.149 0.000 1.341 300 S CA -0.522 57.755 58.200 0.128 0.000 1.043 300 S CB 0.652 63.908 63.200 0.092 0.000 0.887 300 S HN 0.836 nan 8.310 nan 0.000 0.516 301 A N 3.532 126.432 122.820 0.134 0.000 3.258 301 A HA 0.466 4.786 4.320 0.000 0.000 0.318 301 A C -2.441 175.254 177.584 0.185 0.000 0.990 301 A CA -1.371 50.786 52.037 0.199 0.000 0.885 301 A CB -0.050 19.017 19.000 0.113 0.000 1.090 301 A HN 0.575 nan 8.150 nan 0.000 0.479 302 P HA 0.148 nan 4.420 nan 0.000 0.268 302 P C -2.077 175.347 177.300 0.206 0.000 1.208 302 P CA -0.746 62.423 63.100 0.115 0.000 0.777 302 P CB 0.933 32.647 31.700 0.023 0.000 0.875 303 P HA -0.027 nan 4.420 nan 0.000 0.224 303 P C 0.021 177.402 177.300 0.135 0.000 1.157 303 P CA 0.907 64.077 63.100 0.116 0.000 0.799 303 P CB 0.314 32.052 31.700 0.064 0.000 0.809 304 E N -0.066 120.210 120.200 0.127 0.000 2.415 304 E HA 0.060 4.410 4.350 0.000 0.000 0.263 304 E C 1.416 178.111 176.600 0.158 0.000 0.995 304 E CA 0.056 56.512 56.400 0.094 0.000 0.915 304 E CB 0.118 29.840 29.700 0.036 0.000 0.951 304 E HN 0.103 nan 8.360 nan 0.000 0.449 305 I N 2.155 122.783 120.570 0.098 0.000 2.163 305 I HA -0.312 3.858 4.170 0.000 0.000 0.243 305 I C 1.384 177.562 176.117 0.101 0.000 1.085 305 I CA 1.337 62.697 61.300 0.099 0.000 1.347 305 I CB -0.119 37.904 38.000 0.039 0.000 1.044 305 I HN 0.524 nan 8.210 nan 0.000 0.408 306 E N 0.539 120.752 120.200 0.021 0.000 2.472 306 E HA -0.157 4.193 4.350 0.000 0.000 0.200 306 E C 1.709 178.231 176.600 -0.130 0.000 1.046 306 E CA 0.470 56.838 56.400 -0.053 0.000 0.871 306 E CB -0.120 29.542 29.700 -0.063 0.000 0.806 306 E HN 0.353 nan 8.360 nan 0.000 0.533 307 E N -0.493 119.624 120.200 -0.140 0.000 2.482 307 E HA -0.079 4.271 4.350 0.000 0.000 0.196 307 E C 0.153 176.328 176.600 -0.708 0.000 1.047 307 E CA 0.623 56.783 56.400 -0.399 0.000 0.869 307 E CB 0.192 29.616 29.700 -0.460 0.000 0.836 307 E HN 0.498 nan 8.360 nan 0.000 0.520 308 Y N -0.530 119.582 120.300 -0.313 0.000 2.706 308 Y HA 0.118 4.668 4.550 0.000 0.000 0.255 308 Y C 0.781 176.351 175.900 -0.550 0.000 1.163 308 Y CA -0.967 56.810 58.100 -0.537 0.000 1.174 308 Y CB -0.195 37.937 38.460 -0.548 0.000 1.200 308 Y HN -0.012 nan 8.280 nan 0.000 0.544 309 C N -0.585 118.528 119.300 -0.311 0.000 2.605 309 C HA 0.218 4.678 4.460 0.000 0.000 0.404 309 C C 2.008 176.737 174.990 -0.435 0.000 1.284 309 C CA -0.760 58.072 59.018 -0.310 0.000 2.199 309 C CB 0.540 28.124 27.740 -0.261 0.000 2.647 309 C HN 0.479 nan 8.230 nan 0.000 0.604 310 M N 0.977 120.339 119.600 -0.397 0.000 2.149 310 M HA -0.116 4.365 4.480 0.000 0.000 0.261 310 M C 2.216 178.043 176.300 -0.789 0.000 1.064 310 M CA 1.826 56.866 55.300 -0.432 0.000 1.102 310 M CB -1.455 30.945 32.600 -0.332 0.000 1.369 310 M HN 1.043 nan 8.290 nan 0.000 0.408 311 E N -0.241 119.187 120.200 -1.287 0.000 2.058 311 E HA -0.164 4.186 4.350 0.000 0.000 0.194 311 E C 1.954 178.051 176.600 -0.839 0.000 0.997 311 E CA 1.482 56.808 56.400 -1.790 0.000 0.801 311 E CB 0.192 28.807 29.700 -1.809 0.000 0.746 311 E HN 0.259 nan 8.360 nan 0.000 0.450 312 V N 1.145 120.698 119.914 -0.601 0.000 2.358 312 V HA -0.242 3.878 4.120 0.000 0.000 0.246 312 V C 2.399 178.281 176.094 -0.354 0.000 1.047 312 V CA 1.348 63.403 62.300 -0.408 0.000 1.035 312 V CB -0.373 31.233 31.823 -0.363 0.000 0.658 312 V HN 0.322 nan 8.190 nan 0.000 0.452 313 L N -1.003 119.982 121.223 -0.397 0.000 2.046 313 L HA -0.208 4.132 4.340 0.000 0.000 0.208 313 L C 2.620 179.382 176.870 -0.180 0.000 1.077 313 L CA 1.500 56.151 54.840 -0.314 0.000 0.747 313 L CB -0.715 41.086 42.059 -0.430 0.000 0.896 313 L HN 0.373 nan 8.230 nan 0.000 0.432 314 C N -0.091 119.107 119.300 -0.170 0.000 2.446 314 C HA -0.129 4.331 4.460 0.000 0.000 0.277 314 C C 2.801 177.683 174.990 -0.179 0.000 1.275 314 C CA 0.605 59.591 59.018 -0.054 0.000 1.727 314 C CB -0.628 27.243 27.740 0.218 0.000 2.010 314 C HN 0.424 nan 8.230 nan 0.000 0.486 315 K N 0.694 120.980 120.400 -0.190 0.000 2.097 315 K HA -0.177 4.143 4.320 0.000 0.000 0.206 315 K C 1.855 178.358 176.600 -0.161 0.000 1.049 315 K CA 1.414 57.582 56.287 -0.199 0.000 0.933 315 K CB -0.251 32.174 32.500 -0.125 0.000 0.717 315 K HN 0.609 nan 8.250 nan 0.000 0.442 316 E N 0.164 120.287 120.200 -0.128 0.000 2.110 316 E HA -0.143 4.207 4.350 0.000 0.000 0.193 316 E C 2.000 178.601 176.600 0.002 0.000 0.988 316 E CA 0.963 57.326 56.400 -0.061 0.000 0.804 316 E CB 0.049 29.705 29.700 -0.073 0.000 0.745 316 E HN 0.192 nan 8.360 nan 0.000 0.458 317 M N 0.223 119.811 119.600 -0.021 0.000 2.229 317 M HA -0.102 4.378 4.480 0.000 0.000 0.264 317 M C 2.342 178.706 176.300 0.106 0.000 1.063 317 M CA 0.958 56.301 55.300 0.071 0.000 1.114 317 M CB -0.538 32.103 32.600 0.068 0.000 1.387 317 M HN 0.041 nan 8.290 nan 0.000 0.420 318 V N -0.044 119.812 119.914 -0.097 0.000 2.358 318 V HA -0.227 3.893 4.120 0.000 0.000 0.246 318 V C 2.347 178.427 176.094 -0.023 0.000 1.047 318 V CA 2.036 64.254 62.300 -0.137 0.000 1.035 318 V CB -1.295 30.268 31.823 -0.434 0.000 0.658 318 V HN 0.441 nan 8.190 nan 0.000 0.452 319 T N 0.245 114.793 114.554 -0.009 0.000 2.788 319 T HA -0.201 4.149 4.350 0.000 0.000 0.268 319 T C 1.662 176.406 174.700 0.074 0.000 1.044 319 T CA 1.845 63.961 62.100 0.025 0.000 1.139 319 T CB -0.429 68.452 68.868 0.022 0.000 0.867 319 T HN 0.430 nan 8.240 nan 0.000 0.454 320 F N 2.042 121.975 119.950 -0.028 0.000 2.043 320 F HA -0.143 4.384 4.527 0.000 0.000 0.297 320 F C 1.951 177.718 175.800 -0.054 0.000 1.121 320 F CA 1.311 59.292 58.000 -0.033 0.000 1.199 320 F CB -0.615 38.365 39.000 -0.033 0.000 0.968 320 F HN 0.054 nan 8.300 nan 0.000 0.478 321 L N -0.186 121.037 121.223 0.001 0.000 2.012 321 L HA -0.261 4.079 4.340 0.000 0.000 0.210 321 L C 2.265 179.065 176.870 -0.117 0.000 1.073 321 L CA 1.621 56.407 54.840 -0.090 0.000 0.748 321 L CB -1.031 41.076 42.059 0.079 0.000 0.891 321 L HN 0.121 nan 8.230 nan 0.000 0.431 322 D N 0.380 120.746 120.400 -0.057 0.000 2.106 322 D HA -0.186 4.454 4.640 0.000 0.000 0.191 322 D C 2.229 178.484 176.300 -0.075 0.000 0.997 322 D CA 1.344 55.316 54.000 -0.046 0.000 0.834 322 D CB -0.108 40.681 40.800 -0.019 0.000 0.956 322 D HN 0.264 nan 8.370 nan 0.000 0.448 323 K N -0.058 120.282 120.400 -0.099 0.000 2.148 323 K HA 0.004 4.324 4.320 0.000 0.000 0.204 323 K C 2.152 178.669 176.600 -0.138 0.000 1.050 323 K CA 0.329 56.561 56.287 -0.092 0.000 0.942 323 K CB -0.059 32.406 32.500 -0.058 0.000 0.724 323 K HN 0.176 nan 8.250 nan 0.000 0.446 324 L N 0.030 121.100 121.223 -0.255 0.000 2.478 324 L HA 0.018 4.358 4.340 0.000 0.000 0.223 324 L C 0.916 177.691 176.870 -0.160 0.000 1.140 324 L CA 0.425 55.109 54.840 -0.260 0.000 0.842 324 L CB -0.104 41.665 42.059 -0.483 0.000 0.953 324 L HN 0.405 nan 8.230 nan 0.000 0.452 325 G N 0.705 109.432 108.800 -0.121 0.000 2.198 325 G HA2 -0.275 3.685 3.960 0.000 0.000 0.257 325 G HA3 -0.275 3.685 3.960 0.000 0.000 0.257 325 G C -0.015 174.843 174.900 -0.069 0.000 1.042 325 G CA -0.186 44.869 45.100 -0.074 0.000 0.791 325 G HN 0.228 nan 8.290 nan 0.000 0.502 326 L N 1.065 122.237 121.223 -0.085 0.000 2.272 326 L HA 0.408 4.748 4.340 0.000 0.000 0.289 326 L C 1.850 178.712 176.870 -0.014 0.000 1.032 326 L CA -0.161 54.643 54.840 -0.059 0.000 0.810 326 L CB 1.534 43.539 42.059 -0.091 0.000 1.205 326 L HN 0.303 nan 8.230 nan 0.000 0.422 327 S N 1.920 117.622 115.700 0.003 0.000 2.406 327 S HA 0.004 4.474 4.470 0.000 0.000 0.228 327 S C 0.621 175.256 174.600 0.058 0.000 1.020 327 S CA 0.399 58.615 58.200 0.027 0.000 0.965 327 S CB 0.098 63.312 63.200 0.023 0.000 0.798 327 S HN 0.737 nan 8.310 nan 0.000 0.488 328 Q N -0.753 119.082 119.800 0.059 0.000 2.565 328 Q HA 0.782 5.122 4.340 0.000 0.000 0.294 328 Q C -1.672 174.377 176.000 0.083 0.000 1.005 328 Q CA -0.761 55.105 55.803 0.105 0.000 0.771 328 Q CB 2.406 31.199 28.738 0.091 0.000 1.486 328 Q HN 0.390 nan 8.270 nan 0.000 0.422 329 A N 0.398 123.300 122.820 0.137 0.000 2.606 329 A HA 0.657 4.977 4.320 0.000 0.000 0.293 329 A C -1.212 176.403 177.584 0.052 0.000 1.082 329 A CA -0.522 51.508 52.037 -0.013 0.000 0.685 329 A CB 1.414 20.264 19.000 -0.250 0.000 1.284 329 A HN 0.331 nan 8.150 nan 0.000 0.408 330 V N 1.185 121.072 119.914 -0.045 0.000 2.572 330 V HA 0.300 4.420 4.120 0.000 0.000 0.291 330 V C -0.725 175.317 176.094 -0.087 0.000 1.039 330 V CA 0.604 62.918 62.300 0.024 0.000 1.055 330 V CB 0.090 31.887 31.823 -0.043 0.000 0.969 330 V HN 0.589 nan 8.190 nan 0.000 0.482 331 F N 5.100 125.064 119.950 0.023 0.000 2.458 331 F HA 0.641 5.168 4.527 0.000 0.000 0.336 331 F C 0.188 175.946 175.800 -0.070 0.000 1.114 331 F CA -0.523 57.459 58.000 -0.029 0.000 0.987 331 F CB 1.472 40.465 39.000 -0.011 0.000 1.130 331 F HN 0.230 nan 8.300 nan 0.000 0.458 332 I N 3.010 123.568 120.570 -0.019 0.000 2.439 332 I HA 0.585 4.755 4.170 0.000 0.000 0.285 332 I C 0.026 176.129 176.117 -0.024 0.000 1.021 332 I CA -0.510 60.737 61.300 -0.089 0.000 1.091 332 I CB 1.767 39.651 38.000 -0.193 0.000 1.242 332 I HN 0.669 nan 8.210 nan 0.000 0.439 333 G N 4.126 112.978 108.800 0.087 0.000 2.533 333 G HA2 0.516 4.476 3.960 0.000 0.000 0.304 333 G HA3 0.516 4.476 3.960 0.000 0.000 0.304 333 G C -1.834 173.292 174.900 0.377 0.000 1.263 333 G CA -0.326 44.934 45.100 0.266 0.000 0.964 333 G HN 0.659 nan 8.290 nan 0.000 0.479 334 H N 0.546 119.813 119.070 0.329 0.000 2.717 334 H HA 0.439 4.996 4.556 0.000 0.000 0.366 334 H C 0.248 175.662 175.328 0.143 0.000 1.132 334 H CA 0.500 56.642 56.048 0.158 0.000 1.180 334 H CB 2.460 32.220 29.762 -0.004 0.000 1.678 334 H HN 0.787 nan 8.280 nan 0.000 0.537 335 D N 2.391 122.484 120.400 -0.511 0.000 3.685 335 D HA -0.340 4.300 4.640 0.000 0.000 0.152 335 D C 0.812 177.101 176.300 -0.018 0.000 0.966 335 D CA 2.466 56.276 54.000 -0.316 0.000 1.085 335 D CB -1.173 39.418 40.800 -0.348 0.000 0.521 335 D HN 0.682 nan 8.370 nan 0.000 0.543 336 W N 0.141 121.484 121.300 0.073 0.000 2.350 336 W HA 0.025 4.685 4.660 0.000 0.000 0.289 336 W C 2.500 179.137 176.519 0.196 0.000 1.215 336 W CA 1.062 58.487 57.345 0.134 0.000 1.236 336 W CB -0.571 28.886 29.460 -0.005 0.000 1.130 336 W HN 0.424 nan 8.180 nan 0.000 0.541 337 G N -0.392 108.595 108.800 0.312 0.000 2.421 337 G HA2 -0.125 3.835 3.960 0.000 0.000 0.217 337 G HA3 -0.125 3.835 3.960 0.000 0.000 0.217 337 G C 1.691 176.768 174.900 0.295 0.000 1.143 337 G CA 0.947 46.226 45.100 0.299 0.000 0.784 337 G HN 0.389 nan 8.290 nan 0.000 0.541 338 G N 0.612 109.549 108.800 0.229 0.000 2.402 338 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 338 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 338 G C 1.707 176.736 174.900 0.217 0.000 1.162 338 G CA 1.234 46.407 45.100 0.122 0.000 0.777 338 G HN 0.344 nan 8.290 nan 0.000 0.539 339 M N 0.573 120.408 119.600 0.390 0.000 2.108 339 M HA 0.057 4.537 4.480 0.000 0.000 0.261 339 M C 2.177 178.872 176.300 0.659 0.000 1.066 339 M CA 0.916 56.550 55.300 0.556 0.000 1.107 339 M CB -0.502 32.424 32.600 0.544 0.000 1.356 339 M HN 0.174 nan 8.290 nan 0.000 0.406 340 L N 0.172 121.776 121.223 0.635 0.000 2.012 340 L HA -0.125 4.215 4.340 0.000 0.000 0.210 340 L C 2.411 179.510 176.870 0.382 0.000 1.073 340 L CA 2.518 57.703 54.840 0.575 0.000 0.748 340 L CB -1.467 40.922 42.059 0.550 0.000 0.891 340 L HN 0.405 nan 8.230 nan 0.000 0.431 341 V N -3.479 116.560 119.914 0.208 0.000 2.515 341 V HA -0.255 3.865 4.120 0.000 0.000 0.250 341 V C 2.275 178.359 176.094 -0.017 0.000 1.058 341 V CA 1.450 63.762 62.300 0.020 0.000 1.064 341 V CB -1.398 30.407 31.823 -0.031 0.000 0.675 341 V HN 0.488 nan 8.190 nan 0.000 0.461 342 W N -0.685 120.672 121.300 0.095 0.000 2.381 342 W HA -0.026 4.634 4.660 0.000 0.000 0.301 342 W C 2.520 178.975 176.519 -0.107 0.000 1.205 342 W CA 1.121 58.408 57.345 -0.097 0.000 1.285 342 W CB -0.526 28.872 29.460 -0.104 0.000 1.133 342 W HN 0.210 nan 8.180 nan 0.000 0.521 343 Y N -0.485 120.049 120.300 0.390 0.000 2.224 343 Y HA -0.310 4.240 4.550 0.000 0.000 0.289 343 Y C 2.659 178.776 175.900 0.363 0.000 1.146 343 Y CA 0.867 59.201 58.100 0.390 0.000 1.182 343 Y CB -0.496 38.291 38.460 0.546 0.000 0.983 343 Y HN -0.162 nan 8.280 nan 0.000 0.524 344 M N -0.498 119.337 119.600 0.393 0.000 2.080 344 M HA -0.234 4.246 4.480 0.000 0.000 0.260 344 M C 2.504 178.904 176.300 0.166 0.000 1.068 344 M CA 1.757 57.187 55.300 0.216 0.000 1.109 344 M CB -1.477 30.974 32.600 -0.248 0.000 1.342 344 M HN 0.334 nan 8.290 nan 0.000 0.405 345 A N -0.176 122.693 122.820 0.082 0.000 1.972 345 A HA -0.114 4.206 4.320 0.000 0.000 0.219 345 A C 2.319 179.916 177.584 0.022 0.000 1.169 345 A CA 1.120 53.194 52.037 0.061 0.000 0.635 345 A CB -0.735 18.309 19.000 0.074 0.000 0.810 345 A HN 0.453 nan 8.150 nan 0.000 0.446 346 L N -2.295 118.919 121.223 -0.014 0.000 2.023 346 L HA -0.039 4.301 4.340 0.000 0.000 0.205 346 L C 2.184 178.885 176.870 -0.281 0.000 1.073 346 L CA 1.631 56.355 54.840 -0.193 0.000 0.745 346 L CB -0.237 41.669 42.059 -0.254 0.000 0.900 346 L HN 0.466 nan 8.230 nan 0.000 0.435 347 F N -2.169 117.708 119.950 -0.122 0.000 2.656 347 F HA 0.006 4.533 4.527 0.000 0.000 0.291 347 F C 0.434 175.913 175.800 -0.536 0.000 1.122 347 F CA 0.169 57.977 58.000 -0.319 0.000 1.427 347 F CB 0.314 39.120 39.000 -0.324 0.000 1.125 347 F HN -0.023 nan 8.300 nan 0.000 0.583 348 Y N 0.039 120.461 120.300 0.203 0.000 2.516 348 Y HA 0.276 4.826 4.550 0.000 0.000 0.341 348 Y C -1.789 174.151 175.900 0.066 0.000 0.912 348 Y CA -2.171 56.004 58.100 0.125 0.000 1.167 348 Y CB -0.211 38.315 38.460 0.111 0.000 1.195 348 Y HN -0.131 nan 8.280 nan 0.000 0.610 349 P HA -0.227 nan 4.420 nan 0.000 0.220 349 P C 1.288 178.654 177.300 0.109 0.000 1.148 349 P CA 1.559 64.715 63.100 0.093 0.000 0.803 349 P CB 0.399 32.123 31.700 0.040 0.000 0.782 350 E N 0.512 120.783 120.200 0.119 0.000 2.333 350 E HA -0.175 4.175 4.350 0.000 0.000 0.198 350 E C 1.312 177.989 176.600 0.129 0.000 1.007 350 E CA 1.004 57.470 56.400 0.111 0.000 0.845 350 E CB -0.425 29.338 29.700 0.106 0.000 0.766 350 E HN 0.185 nan 8.360 nan 0.000 0.507 351 R N 0.526 121.125 120.500 0.165 0.000 2.365 351 R HA 0.274 4.614 4.340 0.000 0.000 0.223 351 R C 0.123 176.556 176.300 0.221 0.000 0.899 351 R CA -0.007 56.196 56.100 0.172 0.000 1.059 351 R CB 0.753 31.150 30.300 0.162 0.000 1.086 351 R HN -0.007 nan 8.270 nan 0.000 0.522 352 V N 2.232 122.260 119.914 0.191 0.000 2.313 352 V HA 0.241 4.361 4.120 0.000 0.000 0.278 352 V C 1.220 177.428 176.094 0.190 0.000 1.017 352 V CA -0.621 61.823 62.300 0.240 0.000 0.823 352 V CB 1.819 33.726 31.823 0.140 0.000 1.010 352 V HN -0.030 nan 8.190 nan 0.000 0.443 353 R N 4.158 124.768 120.500 0.183 0.000 2.081 353 R HA 0.184 4.524 4.340 0.000 0.000 0.235 353 R C 0.546 176.912 176.300 0.110 0.000 1.131 353 R CA 1.620 57.785 56.100 0.109 0.000 0.960 353 R CB 0.056 30.395 30.300 0.064 0.000 0.856 353 R HN 0.871 nan 8.270 nan 0.000 0.436 354 A N -1.670 121.249 122.820 0.166 0.000 2.608 354 A HA 0.574 4.894 4.320 0.000 0.000 0.292 354 A C -1.781 176.018 177.584 0.360 0.000 1.066 354 A CA -0.383 51.797 52.037 0.238 0.000 0.676 354 A CB 1.526 20.561 19.000 0.058 0.000 1.277 354 A HN 0.039 nan 8.150 nan 0.000 0.413 355 V N 0.441 120.600 119.914 0.409 0.000 2.638 355 V HA 0.855 4.975 4.120 0.000 0.000 0.306 355 V C -0.342 175.661 176.094 -0.153 0.000 1.052 355 V CA 0.293 62.671 62.300 0.130 0.000 0.885 355 V CB 1.494 33.285 31.823 -0.053 0.000 0.999 355 V HN 2.197 nan 8.190 nan 0.000 0.424 356 A N 4.417 127.028 122.820 -0.348 0.000 2.371 356 A HA 0.889 5.209 4.320 0.000 0.000 0.311 356 A C -0.611 176.682 177.584 -0.484 0.000 1.068 356 A CA -0.316 51.354 52.037 -0.612 0.000 0.744 356 A CB 2.072 20.604 19.000 -0.780 0.000 1.239 356 A HN 1.211 nan 8.150 nan 0.000 0.435 357 S N 2.075 117.518 115.700 -0.428 0.000 2.521 357 S HA 0.683 5.153 4.470 0.000 0.000 0.295 357 S C -0.940 173.666 174.600 0.009 0.000 1.098 357 S CA -0.576 57.498 58.200 -0.211 0.000 0.999 357 S CB 0.484 63.543 63.200 -0.235 0.000 1.034 357 S HN 0.616 nan 8.310 nan 0.000 0.483 358 L N 5.017 126.302 121.223 0.103 0.000 2.264 358 L HA 0.474 4.814 4.340 0.000 0.000 0.289 358 L C 0.539 177.496 176.870 0.146 0.000 1.044 358 L CA -0.511 54.414 54.840 0.143 0.000 0.807 358 L CB 0.544 42.728 42.059 0.208 0.000 1.192 358 L HN 0.936 nan 8.230 nan 0.000 0.425 359 N N -0.068 118.697 118.700 0.109 0.000 2.679 359 N HA -0.181 4.559 4.740 0.000 0.000 0.208 359 N C 0.177 175.758 175.510 0.118 0.000 1.118 359 N CA 2.072 55.170 53.050 0.080 0.000 1.882 359 N CB -1.120 37.371 38.487 0.006 0.000 0.903 359 N HN 0.643 nan 8.380 nan 0.000 0.525 360 T N 3.342 117.990 114.554 0.157 0.000 2.729 360 T HA 0.415 4.765 4.350 0.000 0.000 0.296 360 T C -2.437 172.508 174.700 0.408 0.000 0.928 360 T CA -0.912 61.324 62.100 0.226 0.000 1.045 360 T CB 1.852 70.851 68.868 0.218 0.000 0.902 360 T HN 0.120 nan 8.240 nan 0.000 0.500 361 P HA 0.339 nan 4.420 nan 0.000 0.276 361 P C -0.932 176.327 177.300 -0.069 0.000 1.252 361 P CA -0.770 62.415 63.100 0.141 0.000 0.802 361 P CB 0.711 32.458 31.700 0.079 0.000 1.035 362 F N 2.502 122.096 119.950 -0.592 0.000 2.375 362 F HA 0.440 4.967 4.527 0.000 0.000 0.361 362 F C -0.870 174.730 175.800 -0.333 0.000 1.117 362 F CA -1.142 56.389 58.000 -0.781 0.000 1.037 362 F CB 0.315 38.412 39.000 -1.505 0.000 1.192 362 F HN 0.018 nan 8.300 nan 0.000 0.452 363 I N 7.477 127.486 120.570 -0.936 0.000 2.389 363 I HA 0.333 4.503 4.170 0.000 0.000 0.288 363 I C -2.297 173.029 176.117 -1.319 0.000 0.999 363 I CA -2.267 58.410 61.300 -1.039 0.000 1.129 363 I CB 1.116 38.824 38.000 -0.488 0.000 1.288 363 I HN 0.408 nan 8.210 nan 0.000 0.444 364 P HA 0.057 nan 4.420 nan 0.000 0.265 364 P C -0.018 176.973 177.300 -0.515 0.000 1.187 364 P CA -0.058 62.453 63.100 -0.981 0.000 0.766 364 P CB 0.561 31.739 31.700 -0.871 0.000 0.820 365 A N 2.929 125.600 122.820 -0.248 0.000 2.540 365 A HA 0.005 4.325 4.320 0.000 0.000 0.239 365 A C 0.658 178.243 177.584 0.001 0.000 1.061 365 A CA 0.098 52.133 52.037 -0.002 0.000 0.758 365 A CB -0.433 18.649 19.000 0.137 0.000 0.991 365 A HN 0.588 nan 8.150 nan 0.000 0.502 366 N N 3.015 121.769 118.700 0.090 0.000 2.420 366 N HA 0.242 4.982 4.740 0.000 0.000 0.249 366 N C -2.063 173.612 175.510 0.275 0.000 1.033 366 N CA -1.808 51.288 53.050 0.077 0.000 0.944 366 N CB 1.347 39.825 38.487 -0.015 0.000 1.113 366 N HN 0.207 nan 8.380 nan 0.000 0.502 367 P HA -0.016 nan 4.420 nan 0.000 0.225 367 P C 0.589 178.052 177.300 0.272 0.000 1.148 367 P CA 0.885 64.105 63.100 0.199 0.000 0.779 367 P CB 0.514 32.252 31.700 0.063 0.000 0.780 368 N N -0.512 118.305 118.700 0.195 0.000 2.349 368 N HA 0.065 4.805 4.740 0.000 0.000 0.180 368 N C 0.872 176.451 175.510 0.114 0.000 1.024 368 N CA 0.705 53.839 53.050 0.139 0.000 0.869 368 N CB -0.245 38.277 38.487 0.057 0.000 1.022 368 N HN 0.259 nan 8.380 nan 0.000 0.433 369 M N 0.721 120.325 119.600 0.006 0.000 2.233 369 M HA 0.379 4.859 4.480 0.000 0.000 0.355 369 M C 0.440 176.362 176.300 -0.629 0.000 1.191 369 M CA -0.688 54.496 55.300 -0.193 0.000 1.101 369 M CB 1.524 34.015 32.600 -0.181 0.000 1.592 369 M HN -0.121 nan 8.290 nan 0.000 0.461 370 S N 1.549 116.779 115.700 -0.783 0.000 2.624 370 S HA 0.471 4.941 4.470 0.000 0.000 0.263 370 S C -2.080 172.036 174.600 -0.807 0.000 1.287 370 S CA -1.049 56.369 58.200 -1.303 0.000 0.990 370 S CB 0.278 63.081 63.200 -0.661 0.000 0.950 370 S HN 0.627 nan 8.310 nan 0.000 0.561 371 P HA 0.025 nan 4.420 nan 0.000 0.221 371 P C 1.460 178.628 177.300 -0.221 0.000 1.150 371 P CA 0.222 63.112 63.100 -0.349 0.000 0.800 371 P CB -0.014 31.581 31.700 -0.177 0.000 0.787 372 L N 0.190 121.301 121.223 -0.186 0.000 2.141 372 L HA -0.074 4.266 4.340 0.000 0.000 0.209 372 L C 2.173 178.974 176.870 -0.115 0.000 1.094 372 L CA 1.814 56.586 54.840 -0.112 0.000 0.763 372 L CB -1.012 41.003 42.059 -0.073 0.000 0.908 372 L HN -0.079 nan 8.230 nan 0.000 0.437 373 E N -1.190 118.914 120.200 -0.161 0.000 2.150 373 E HA -0.156 4.194 4.350 0.000 0.000 0.193 373 E C 1.912 178.445 176.600 -0.111 0.000 0.985 373 E CA 1.027 57.349 56.400 -0.130 0.000 0.814 373 E CB 0.088 29.693 29.700 -0.158 0.000 0.752 373 E HN 0.528 nan 8.360 nan 0.000 0.466 374 S N 0.306 115.920 115.700 -0.143 0.000 2.481 374 S HA -0.021 4.449 4.470 0.000 0.000 0.231 374 S C 1.726 176.312 174.600 -0.024 0.000 0.996 374 S CA 0.414 58.552 58.200 -0.103 0.000 0.942 374 S CB -0.022 63.077 63.200 -0.168 0.000 0.768 374 S HN 0.297 nan 8.310 nan 0.000 0.520 375 I N 0.822 121.375 120.570 -0.029 0.000 2.584 375 I HA -0.054 4.116 4.170 0.000 0.000 0.255 375 I C 2.147 178.270 176.117 0.011 0.000 1.145 375 I CA 0.872 62.190 61.300 0.030 0.000 1.462 375 I CB -0.082 37.913 38.000 -0.009 0.000 1.102 375 I HN 0.131 nan 8.210 nan 0.000 0.433 376 K N 1.098 121.488 120.400 -0.017 0.000 2.103 376 K HA -0.029 4.291 4.320 0.000 0.000 0.204 376 K C 2.232 178.822 176.600 -0.016 0.000 1.052 376 K CA 1.354 57.628 56.287 -0.021 0.000 0.945 376 K CB -0.158 32.325 32.500 -0.029 0.000 0.722 376 K HN 0.270 nan 8.250 nan 0.000 0.443 377 A N 0.994 123.807 122.820 -0.012 0.000 1.897 377 A HA -0.076 4.244 4.320 0.000 0.000 0.215 377 A C 0.790 178.380 177.584 0.010 0.000 1.181 377 A CA 0.941 52.974 52.037 -0.006 0.000 0.620 377 A CB -0.194 18.799 19.000 -0.011 0.000 0.821 377 A HN 0.302 nan 8.150 nan 0.000 0.443 378 N N 0.043 118.774 118.700 0.052 0.000 2.564 378 N HA 0.293 5.033 4.740 0.000 0.000 0.248 378 N C -2.406 173.124 175.510 0.034 0.000 0.986 378 N CA -1.703 51.390 53.050 0.072 0.000 0.921 378 N CB 1.677 40.312 38.487 0.246 0.000 1.136 378 N HN 0.046 nan 8.380 nan 0.000 0.509 379 P HA -0.040 nan 4.420 nan 0.000 0.249 379 P C 1.123 178.290 177.300 -0.222 0.000 1.229 379 P CA 0.265 63.291 63.100 -0.124 0.000 0.788 379 P CB 0.457 32.074 31.700 -0.139 0.000 1.072 380 V N -0.777 118.917 119.914 -0.368 0.000 2.913 380 V HA -0.089 4.031 4.120 0.000 0.000 0.260 380 V C 0.810 176.661 176.094 -0.405 0.000 1.098 380 V CA 1.261 63.281 62.300 -0.468 0.000 1.121 380 V CB -1.192 30.274 31.823 -0.594 0.000 0.714 380 V HN -0.106 nan 8.190 nan 0.000 0.487 381 F N 0.027 119.939 119.950 -0.064 0.000 2.916 381 F HA 0.311 4.838 4.527 0.000 0.000 0.294 381 F C 1.587 177.139 175.800 -0.413 0.000 1.189 381 F CA -0.221 57.617 58.000 -0.270 0.000 1.369 381 F CB -0.340 38.530 39.000 -0.216 0.000 0.961 381 F HN 0.151 nan 8.300 nan 0.000 0.508 382 D N 0.090 120.400 120.400 -0.150 0.000 2.249 382 D HA -0.171 4.469 4.640 0.000 0.000 0.205 382 D C 2.112 178.292 176.300 -0.200 0.000 0.962 382 D CA 0.941 54.860 54.000 -0.135 0.000 0.860 382 D CB 0.149 40.909 40.800 -0.067 0.000 0.955 382 D HN 0.500 nan 8.370 nan 0.000 0.505 383 Y N 0.694 120.871 120.300 -0.206 0.000 2.315 383 Y HA -0.100 4.450 4.550 0.000 0.000 0.288 383 Y C 2.189 177.720 175.900 -0.616 0.000 1.154 383 Y CA 0.895 58.742 58.100 -0.423 0.000 1.229 383 Y CB -0.868 37.285 38.460 -0.511 0.000 0.980 383 Y HN -0.089 nan 8.280 nan 0.000 0.540 384 Q N 0.573 119.704 119.800 -1.115 0.000 2.170 384 Q HA -0.116 4.224 4.340 0.000 0.000 0.203 384 Q C 2.305 178.154 176.000 -0.252 0.000 0.976 384 Q CA 1.645 57.053 55.803 -0.658 0.000 0.858 384 Q CB -0.187 28.289 28.738 -0.436 0.000 0.907 384 Q HN 0.617 nan 8.270 nan 0.000 0.433 385 L N -0.610 120.499 121.223 -0.191 0.000 2.093 385 L HA -0.208 4.132 4.340 0.000 0.000 0.208 385 L C 2.282 179.147 176.870 -0.008 0.000 1.085 385 L CA 1.048 55.849 54.840 -0.064 0.000 0.755 385 L CB -0.281 41.751 42.059 -0.044 0.000 0.904 385 L HN 0.308 nan 8.230 nan 0.000 0.435 386 Y N -0.455 119.750 120.300 -0.159 0.000 2.274 386 Y HA -0.278 4.272 4.550 0.000 0.000 0.290 386 Y C 2.012 177.958 175.900 0.077 0.000 1.145 386 Y CA 1.401 59.452 58.100 -0.082 0.000 1.203 386 Y CB -0.157 38.213 38.460 -0.150 0.000 0.984 386 Y HN 0.071 nan 8.280 nan 0.000 0.533 387 F N 0.402 120.251 119.950 -0.169 0.000 2.604 387 F HA -0.103 4.424 4.527 0.000 0.000 0.298 387 F C 2.104 177.793 175.800 -0.186 0.000 1.131 387 F CA 0.397 58.236 58.000 -0.269 0.000 1.457 387 F CB -0.749 38.005 39.000 -0.410 0.000 1.095 387 F HN 0.197 nan 8.300 nan 0.000 0.574 388 Q N 0.409 120.234 119.800 0.041 0.000 2.079 388 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 388 Q C 0.767 176.762 176.000 -0.008 0.000 0.974 388 Q CA 0.698 56.519 55.803 0.030 0.000 0.840 388 Q CB -0.546 28.208 28.738 0.026 0.000 0.898 388 Q HN 0.341 nan 8.270 nan 0.000 0.430 389 E N 2.410 122.579 120.200 -0.051 0.000 2.220 389 E HA 0.097 4.447 4.350 0.000 0.000 0.272 389 E C -2.406 174.154 176.600 -0.067 0.000 1.099 389 E CA -2.012 54.355 56.400 -0.055 0.000 0.907 389 E CB 0.780 30.439 29.700 -0.068 0.000 1.022 389 E HN -0.068 nan 8.360 nan 0.000 0.428 390 P HA 0.136 nan 4.420 nan 0.000 0.267 390 P C 0.500 177.780 177.300 -0.033 0.000 1.209 390 P CA 0.702 63.784 63.100 -0.030 0.000 0.763 390 P CB 1.099 32.792 31.700 -0.011 0.000 0.816 391 G N 1.349 110.128 108.800 -0.034 0.000 2.308 391 G HA2 -0.292 3.668 3.960 0.000 0.000 0.221 391 G HA3 -0.292 3.668 3.960 0.000 0.000 0.221 391 G C 0.913 175.785 174.900 -0.046 0.000 1.032 391 G CA 0.223 45.309 45.100 -0.025 0.000 0.623 391 G HN 0.365 nan 8.290 nan 0.000 0.506 392 V N 1.637 121.493 119.914 -0.096 0.000 2.231 392 V HA 0.202 4.322 4.120 0.000 0.000 0.240 392 V C 3.259 179.252 176.094 -0.168 0.000 1.039 392 V CA 3.024 65.242 62.300 -0.137 0.000 0.998 392 V CB -1.286 30.407 31.823 -0.217 0.000 0.639 392 V HN 0.978 nan 8.190 nan 0.000 0.451 393 A N -0.223 122.409 122.820 -0.313 0.000 1.933 393 A HA -0.252 4.068 4.320 0.000 0.000 0.218 393 A C 2.071 179.589 177.584 -0.109 0.000 1.175 393 A CA 2.063 53.987 52.037 -0.189 0.000 0.628 393 A CB -0.592 18.301 19.000 -0.178 0.000 0.814 393 A HN 0.612 nan 8.150 nan 0.000 0.444 394 E N 0.079 120.232 120.200 -0.078 0.000 2.065 394 E HA -0.171 4.179 4.350 0.000 0.000 0.201 394 E C 2.290 178.879 176.600 -0.018 0.000 1.016 394 E CA 1.708 58.106 56.400 -0.004 0.000 0.818 394 E CB -0.479 29.249 29.700 0.047 0.000 0.749 394 E HN 0.600 nan 8.360 nan 0.000 0.453 395 A N 0.724 123.539 122.820 -0.008 0.000 1.908 395 A HA -0.301 4.019 4.320 0.000 0.000 0.218 395 A C 2.165 179.752 177.584 0.004 0.000 1.181 395 A CA 1.899 53.941 52.037 0.008 0.000 0.627 395 A CB -0.523 18.486 19.000 0.015 0.000 0.818 395 A HN 0.301 nan 8.150 nan 0.000 0.445 396 E N -0.418 119.786 120.200 0.007 0.000 2.072 396 E HA -0.098 4.252 4.350 0.000 0.000 0.190 396 E C 1.912 178.500 176.600 -0.019 0.000 0.982 396 E CA 0.907 57.327 56.400 0.034 0.000 0.803 396 E CB -0.138 29.618 29.700 0.093 0.000 0.755 396 E HN 0.631 nan 8.360 nan 0.000 0.453 397 L N 0.580 121.685 121.223 -0.197 0.000 2.217 397 L HA -0.089 4.251 4.340 0.000 0.000 0.211 397 L C 2.033 178.646 176.870 -0.429 0.000 1.107 397 L CA 0.916 55.453 54.840 -0.506 0.000 0.783 397 L CB -0.081 41.205 42.059 -1.287 0.000 0.919 397 L HN 0.087 nan 8.230 nan 0.000 0.442 398 E N -0.778 119.320 120.200 -0.170 0.000 2.442 398 E HA -0.136 4.214 4.350 0.000 0.000 0.195 398 E C 1.877 178.492 176.600 0.024 0.000 1.030 398 E CA -0.122 56.300 56.400 0.035 0.000 0.869 398 E CB 0.135 29.913 29.700 0.131 0.000 0.857 398 E HN 0.361 nan 8.360 nan 0.000 0.505 399 Q N 1.260 121.056 119.800 -0.006 0.000 2.061 399 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 399 Q C 0.485 176.481 176.000 -0.007 0.000 0.984 399 Q CA 1.160 56.965 55.803 0.005 0.000 0.846 399 Q CB 0.137 28.881 28.738 0.010 0.000 0.902 399 Q HN 0.084 nan 8.270 nan 0.000 0.421 400 N N -0.375 118.302 118.700 -0.039 0.000 2.607 400 N HA 0.128 4.868 4.740 0.000 0.000 0.271 400 N C 0.443 175.898 175.510 -0.091 0.000 1.142 400 N CA -0.028 52.988 53.050 -0.056 0.000 0.810 400 N CB 0.631 39.069 38.487 -0.083 0.000 1.306 400 N HN 0.090 nan 8.380 nan 0.000 0.536 401 L N 0.810 122.024 121.223 -0.015 0.000 2.046 401 L HA -0.118 4.222 4.340 0.000 0.000 0.208 401 L C 2.205 179.088 176.870 0.021 0.000 1.077 401 L CA 1.111 55.968 54.840 0.028 0.000 0.747 401 L CB -0.369 41.812 42.059 0.203 0.000 0.896 401 L HN 0.472 nan 8.230 nan 0.000 0.432 402 S N -0.106 115.609 115.700 0.026 0.000 2.359 402 S HA -0.260 4.210 4.470 0.000 0.000 0.224 402 S C 2.206 176.747 174.600 -0.098 0.000 1.035 402 S CA 1.638 59.847 58.200 0.015 0.000 1.018 402 S CB -0.177 63.026 63.200 0.005 0.000 0.876 402 S HN 0.338 nan 8.310 nan 0.000 0.448 403 R N -0.170 120.221 120.500 -0.181 0.000 2.096 403 R HA -0.073 4.267 4.340 0.000 0.000 0.235 403 R C 2.215 178.194 176.300 -0.534 0.000 1.127 403 R CA 1.890 57.801 56.100 -0.314 0.000 0.968 403 R CB -0.804 29.305 30.300 -0.317 0.000 0.861 403 R HN 0.408 nan 8.270 nan 0.000 0.440 404 T N 0.627 114.846 114.554 -0.557 0.000 2.607 404 T HA -0.160 4.190 4.350 0.000 0.000 0.267 404 T C 1.381 175.636 174.700 -0.742 0.000 1.049 404 T CA 1.888 63.556 62.100 -0.719 0.000 1.162 404 T CB -0.331 68.123 68.868 -0.691 0.000 0.863 404 T HN 0.171 nan 8.240 nan 0.000 0.424 405 F N 1.381 121.034 119.950 -0.495 0.000 2.234 405 F HA 0.101 4.628 4.527 0.000 0.000 0.299 405 F C 2.347 177.758 175.800 -0.649 0.000 1.087 405 F CA 0.680 58.204 58.000 -0.794 0.000 1.340 405 F CB -0.372 38.224 39.000 -0.673 0.000 1.031 405 F HN 0.068 nan 8.300 nan 0.000 0.500 406 K N -0.321 119.934 120.400 -0.241 0.000 2.148 406 K HA -0.085 4.235 4.320 0.000 0.000 0.204 406 K C 2.155 178.628 176.600 -0.211 0.000 1.050 406 K CA 1.453 57.634 56.287 -0.177 0.000 0.942 406 K CB -0.286 32.137 32.500 -0.129 0.000 0.724 406 K HN 0.131 nan 8.250 nan 0.000 0.446 407 S N 1.251 116.761 115.700 -0.317 0.000 2.395 407 S HA 0.002 4.472 4.470 0.000 0.000 0.225 407 S C 1.924 176.473 174.600 -0.084 0.000 1.027 407 S CA 0.769 58.828 58.200 -0.235 0.000 0.965 407 S CB -0.051 62.861 63.200 -0.479 0.000 0.812 407 S HN 0.164 nan 8.310 nan 0.000 0.482 408 L N -0.083 121.021 121.223 -0.199 0.000 2.049 408 L HA 0.097 4.437 4.340 0.000 0.000 0.203 408 L C 0.136 176.877 176.870 -0.215 0.000 1.074 408 L CA 0.663 55.431 54.840 -0.120 0.000 0.749 408 L CB -0.367 41.480 42.059 -0.354 0.000 0.907 408 L HN 0.237 nan 8.230 nan 0.000 0.439 409 F N 2.373 121.977 119.950 -0.576 0.000 2.651 409 F HA 0.280 4.807 4.527 0.000 0.000 0.347 409 F C 0.422 176.010 175.800 -0.354 0.000 1.284 409 F CA -0.300 57.188 58.000 -0.853 0.000 1.175 409 F CB -1.023 37.547 39.000 -0.716 0.000 1.542 409 F HN 0.030 nan 8.300 nan 0.000 0.661 410 R N 0.621 121.145 120.500 0.040 0.000 2.740 410 R HA 0.768 5.108 4.340 0.000 0.000 0.273 410 R C -0.540 175.898 176.300 0.230 0.000 0.998 410 R CA -1.311 54.865 56.100 0.128 0.000 0.900 410 R CB 1.725 32.094 30.300 0.115 0.000 1.223 410 R HN 0.400 nan 8.270 nan 0.000 0.466 411 A N 0.858 123.762 122.820 0.140 0.000 2.466 411 A HA 0.109 4.429 4.320 0.000 0.000 0.238 411 A C 1.331 178.979 177.584 0.105 0.000 1.074 411 A CA 0.259 52.363 52.037 0.112 0.000 0.774 411 A CB 0.264 19.298 19.000 0.057 0.000 1.015 411 A HN 0.939 nan 8.150 nan 0.000 0.498 412 S N 0.760 116.485 115.700 0.042 0.000 2.400 412 S HA -0.209 4.261 4.470 0.000 0.000 0.232 412 S C 1.125 175.796 174.600 0.118 0.000 1.025 412 S CA 1.564 59.771 58.200 0.012 0.000 0.993 412 S CB -0.544 62.504 63.200 -0.254 0.000 0.808 412 S HN 0.840 nan 8.310 nan 0.000 0.478 413 D N 1.306 121.762 120.400 0.093 0.000 2.348 413 D HA -0.094 4.546 4.640 0.000 0.000 0.216 413 D C 1.150 177.501 176.300 0.084 0.000 0.970 413 D CA 0.691 54.751 54.000 0.099 0.000 0.889 413 D CB -0.355 40.488 40.800 0.072 0.000 0.912 413 D HN 0.637 nan 8.370 nan 0.000 0.524 414 E N 0.370 120.620 120.200 0.083 0.000 2.481 414 E HA 0.047 4.397 4.350 0.000 0.000 0.198 414 E C 0.197 176.847 176.600 0.083 0.000 1.027 414 E CA -0.257 56.186 56.400 0.070 0.000 0.900 414 E CB 0.581 30.317 29.700 0.060 0.000 0.993 414 E HN 0.005 nan 8.360 nan 0.000 0.482 415 S N 0.999 116.767 115.700 0.113 0.000 2.533 415 S HA 0.055 4.525 4.470 0.000 0.000 0.282 415 S C 0.845 175.504 174.600 0.099 0.000 1.304 415 S CA -0.508 57.770 58.200 0.130 0.000 1.063 415 S CB 0.891 64.197 63.200 0.176 0.000 0.881 415 S HN 0.174 nan 8.310 nan 0.000 0.493 416 V N 4.151 124.118 119.914 0.088 0.000 3.271 416 V HA 0.509 4.629 4.120 0.000 0.000 0.327 416 V C -0.255 175.887 176.094 0.079 0.000 1.389 416 V CA -0.138 62.201 62.300 0.065 0.000 1.156 416 V CB -1.014 30.833 31.823 0.040 0.000 1.103 416 V HN 0.657 nan 8.190 nan 0.000 0.453 417 L N 0.256 121.536 121.223 0.095 0.000 2.401 417 L HA 0.714 5.054 4.340 0.000 0.000 0.266 417 L C -0.355 176.549 176.870 0.057 0.000 0.991 417 L CA -0.295 54.593 54.840 0.079 0.000 0.818 417 L CB 2.404 44.526 42.059 0.104 0.000 1.321 417 L HN 0.069 nan 8.230 nan 0.000 0.413 418 S N 2.516 118.229 115.700 0.023 0.000 2.482 418 S HA 0.602 5.072 4.470 0.000 0.000 0.303 418 S C -0.384 174.237 174.600 0.034 0.000 1.091 418 S CA -0.590 57.630 58.200 0.033 0.000 1.057 418 S CB 1.854 65.053 63.200 -0.002 0.000 1.031 418 S HN 0.456 nan 8.310 nan 0.000 0.485 419 M N 3.447 123.093 119.600 0.078 0.000 3.307 419 M HA 0.356 4.836 4.480 0.000 0.000 0.222 419 M C 0.507 176.841 176.300 0.058 0.000 1.243 419 M CA 0.120 55.452 55.300 0.052 0.000 1.270 419 M CB -0.338 32.265 32.600 0.005 0.000 1.187 419 M HN 0.747 nan 8.290 nan 0.000 0.598 420 H N -0.797 118.243 119.070 -0.050 0.000 2.326 420 H HA 0.368 4.924 4.556 0.000 0.000 0.272 420 H C 0.070 175.366 175.328 -0.052 0.000 0.949 420 H CA 0.084 56.099 56.048 -0.055 0.000 1.175 420 H CB 1.194 30.922 29.762 -0.058 0.000 1.462 420 H HN 0.134 nan 8.280 nan 0.000 0.514 421 K N 0.853 121.294 120.400 0.068 0.000 2.619 421 K HA 0.270 4.590 4.320 0.000 0.000 0.251 421 K C -0.521 176.048 176.600 -0.053 0.000 0.987 421 K CA -0.147 56.139 56.287 -0.003 0.000 0.844 421 K CB 1.788 34.289 32.500 0.003 0.000 1.237 421 K HN -0.115 nan 8.250 nan 0.000 0.447 422 V N 1.830 121.684 119.914 -0.100 0.000 2.911 422 V HA -0.060 4.060 4.120 0.000 0.000 0.237 422 V C 1.715 177.644 176.094 -0.275 0.000 1.156 422 V CA 1.118 63.286 62.300 -0.221 0.000 1.180 422 V CB -0.030 31.615 31.823 -0.296 0.000 0.932 422 V HN 0.973 nan 8.190 nan 0.000 0.483 423 C N -0.169 119.044 119.300 -0.146 0.000 2.464 423 C HA 0.059 4.519 4.460 0.000 0.000 0.278 423 C C 2.308 177.294 174.990 -0.007 0.000 1.375 423 C CA 0.236 59.244 59.018 -0.016 0.000 1.761 423 C CB -1.017 26.822 27.740 0.165 0.000 1.944 423 C HN 0.567 nan 8.230 nan 0.000 0.509 424 E N 1.649 121.835 120.200 -0.024 0.000 2.208 424 E HA 0.006 4.356 4.350 0.000 0.000 0.193 424 E C 2.376 178.956 176.600 -0.033 0.000 0.988 424 E CA 1.025 57.415 56.400 -0.017 0.000 0.828 424 E CB -0.146 29.546 29.700 -0.014 0.000 0.763 424 E HN 0.761 nan 8.360 nan 0.000 0.478 425 A N 0.071 122.854 122.820 -0.062 0.000 2.168 425 A HA 0.096 4.416 4.320 0.000 0.000 0.215 425 A C 1.837 179.376 177.584 -0.076 0.000 1.152 425 A CA 1.295 53.290 52.037 -0.071 0.000 0.716 425 A CB -0.254 18.691 19.000 -0.092 0.000 0.794 425 A HN 0.388 nan 8.150 nan 0.000 0.465 426 G N -3.085 105.667 108.800 -0.079 0.000 2.284 426 G HA2 0.279 4.240 3.960 0.000 0.000 0.216 426 G HA3 0.279 4.240 3.960 0.000 0.000 0.216 426 G C 0.914 175.759 174.900 -0.091 0.000 1.009 426 G CA 0.316 45.388 45.100 -0.048 0.000 0.625 426 G HN 2.144 nan 8.290 nan 0.000 0.501 427 G N -1.727 106.918 108.800 -0.259 0.000 2.322 427 G HA2 0.535 4.495 3.960 0.000 0.000 0.295 427 G HA3 0.535 4.495 3.960 0.000 0.000 0.295 427 G C 0.150 174.731 174.900 -0.531 0.000 1.369 427 G CA 0.112 44.927 45.100 -0.475 0.000 0.821 427 G HN 1.100 nan 8.290 nan 0.000 0.536 428 L N -0.667 120.176 121.223 -0.633 0.000 2.179 428 L HA 0.455 4.795 4.340 0.000 0.000 0.208 428 L C 1.794 178.384 176.870 -0.466 0.000 1.096 428 L CA 1.693 56.161 54.840 -0.620 0.000 0.779 428 L CB -0.343 41.255 42.059 -0.768 0.000 0.922 428 L HN 0.517 nan 8.230 nan 0.000 0.443 429 F N -3.157 116.730 119.950 -0.105 0.000 2.678 429 F HA 0.119 4.646 4.527 0.000 0.000 0.305 429 F C 1.908 177.665 175.800 -0.072 0.000 1.090 429 F CA -0.374 57.575 58.000 -0.084 0.000 1.272 429 F CB 0.049 38.998 39.000 -0.086 0.000 1.060 429 F HN -0.264 nan 8.300 nan 0.000 0.576 430 V N 1.389 121.331 119.914 0.047 0.000 2.313 430 V HA -0.347 3.773 4.120 0.000 0.000 0.253 430 V C 1.001 177.108 176.094 0.021 0.000 1.070 430 V CA 2.113 64.424 62.300 0.018 0.000 1.057 430 V CB -0.569 31.236 31.823 -0.030 0.000 0.653 430 V HN 0.511 nan 8.190 nan 0.000 0.450 431 N N 0.237 118.947 118.700 0.017 0.000 2.806 431 N HA 0.207 4.947 4.740 0.000 0.000 0.315 431 N C -0.591 174.933 175.510 0.023 0.000 1.738 431 N CA 0.126 53.182 53.050 0.010 0.000 0.993 431 N CB 1.070 39.553 38.487 -0.008 0.000 1.324 431 N HN 0.514 nan 8.380 nan 0.000 0.493 432 S N -0.370 115.353 115.700 0.039 0.000 2.569 432 S HA 0.596 5.066 4.470 0.000 0.000 0.280 432 S C -3.041 171.551 174.600 -0.013 0.000 1.111 432 S CA -1.243 56.974 58.200 0.028 0.000 0.887 432 S CB 2.080 65.327 63.200 0.078 0.000 1.095 432 S HN 0.005 nan 8.310 nan 0.000 0.476 433 P HA 0.169 nan 4.420 nan 0.000 0.266 433 P C 0.447 177.700 177.300 -0.078 0.000 1.195 433 P CA 0.010 63.082 63.100 -0.048 0.000 0.768 433 P CB 0.512 32.184 31.700 -0.046 0.000 0.838 434 E N 1.399 121.561 120.200 -0.062 0.000 2.150 434 E HA -0.126 4.224 4.350 0.000 0.000 0.193 434 E C 0.075 176.623 176.600 -0.086 0.000 0.985 434 E CA 1.288 57.644 56.400 -0.073 0.000 0.814 434 E CB 0.165 29.837 29.700 -0.047 0.000 0.752 434 E HN 0.633 nan 8.360 nan 0.000 0.466 435 E N 1.392 121.549 120.200 -0.071 0.000 3.037 435 E HA 0.173 4.523 4.350 0.000 0.000 0.220 435 E C -2.419 174.141 176.600 -0.066 0.000 1.142 435 E CA -1.602 54.757 56.400 -0.068 0.000 0.888 435 E CB 1.183 30.856 29.700 -0.046 0.000 1.329 435 E HN 0.029 nan 8.360 nan 0.000 0.409 436 P HA -0.038 nan 4.420 nan 0.000 0.269 436 P C 0.045 177.312 177.300 -0.055 0.000 1.209 436 P CA -0.136 62.918 63.100 -0.077 0.000 0.776 436 P CB 1.043 32.674 31.700 -0.116 0.000 0.876 437 S N 2.389 118.068 115.700 -0.035 0.000 2.600 437 S HA 0.154 4.624 4.470 0.000 0.000 0.265 437 S C 0.167 174.756 174.600 -0.019 0.000 1.325 437 S CA -0.744 57.444 58.200 -0.021 0.000 1.002 437 S CB 0.162 63.356 63.200 -0.010 0.000 0.921 437 S HN 0.391 nan 8.310 nan 0.000 0.554 438 L N 2.802 124.021 121.223 -0.007 0.000 2.361 438 L HA 0.356 4.696 4.340 0.000 0.000 0.278 438 L C 0.708 177.583 176.870 0.009 0.000 1.113 438 L CA 0.512 55.353 54.840 0.003 0.000 0.849 438 L CB 0.852 42.919 42.059 0.012 0.000 1.155 438 L HN 0.965 nan 8.230 nan 0.000 0.452 439 S N 4.520 120.228 115.700 0.013 0.000 2.566 439 S HA 0.041 4.511 4.470 0.000 0.000 0.280 439 S C 1.592 176.205 174.600 0.021 0.000 1.343 439 S CA 0.397 58.609 58.200 0.020 0.000 1.036 439 S CB 0.481 63.697 63.200 0.028 0.000 0.866 439 S HN 0.835 nan 8.310 nan 0.000 0.526 440 R N 3.264 123.776 120.500 0.019 0.000 2.159 440 R HA -0.111 4.229 4.340 0.000 0.000 0.237 440 R C 1.877 178.183 176.300 0.011 0.000 1.131 440 R CA 2.057 58.165 56.100 0.013 0.000 0.982 440 R CB -0.419 29.886 30.300 0.008 0.000 0.868 440 R HN 0.748 nan 8.270 nan 0.000 0.453 441 M N 1.292 120.900 119.600 0.014 0.000 2.319 441 M HA 0.040 4.520 4.480 0.000 0.000 0.265 441 M C 0.410 176.726 176.300 0.026 0.000 1.068 441 M CA 0.716 56.020 55.300 0.006 0.000 1.118 441 M CB 0.428 33.029 32.600 0.002 0.000 1.395 441 M HN 0.141 nan 8.290 nan 0.000 0.435 442 V N -2.380 117.556 119.914 0.037 0.000 2.823 442 V HA 0.614 4.734 4.120 0.000 0.000 0.312 442 V C -0.036 176.096 176.094 0.065 0.000 1.072 442 V CA -1.043 61.294 62.300 0.062 0.000 0.937 442 V CB 1.266 33.136 31.823 0.078 0.000 1.013 442 V HN 0.255 nan 8.190 nan 0.000 0.430 443 T N -0.801 113.800 114.554 0.079 0.000 2.881 443 T HA 0.439 4.789 4.350 0.000 0.000 0.278 443 T C 0.809 175.557 174.700 0.079 0.000 0.982 443 T CA 0.458 62.600 62.100 0.069 0.000 0.989 443 T CB 1.711 70.620 68.868 0.067 0.000 1.058 443 T HN 0.900 nan 8.240 nan 0.000 0.529 444 E N 0.398 120.635 120.200 0.062 0.000 2.110 444 E HA -0.142 4.208 4.350 0.000 0.000 0.193 444 E C 1.779 178.425 176.600 0.076 0.000 0.988 444 E CA 1.501 57.937 56.400 0.060 0.000 0.804 444 E CB -0.365 29.360 29.700 0.041 0.000 0.745 444 E HN 0.760 nan 8.360 nan 0.000 0.458 445 E N 0.555 120.800 120.200 0.075 0.000 2.072 445 E HA -0.146 4.204 4.350 0.000 0.000 0.191 445 E C 1.954 178.622 176.600 0.115 0.000 0.985 445 E CA 1.455 57.902 56.400 0.078 0.000 0.801 445 E CB -0.145 29.594 29.700 0.066 0.000 0.750 445 E HN 0.447 nan 8.360 nan 0.000 0.452 446 E N 0.188 120.483 120.200 0.158 0.000 2.072 446 E HA -0.138 4.212 4.350 0.000 0.000 0.191 446 E C 1.951 178.757 176.600 0.344 0.000 0.985 446 E CA 0.664 57.230 56.400 0.276 0.000 0.801 446 E CB -0.078 29.785 29.700 0.270 0.000 0.750 446 E HN 0.170 nan 8.360 nan 0.000 0.452 447 I N 1.495 122.219 120.570 0.257 0.000 2.208 447 I HA -0.257 3.913 4.170 0.000 0.000 0.245 447 I C 2.310 178.530 176.117 0.172 0.000 1.097 447 I CA 1.410 62.851 61.300 0.235 0.000 1.363 447 I CB -0.900 37.182 38.000 0.137 0.000 1.051 447 I HN 0.179 nan 8.210 nan 0.000 0.413 448 Q N -0.446 119.423 119.800 0.115 0.000 2.224 448 Q HA -0.179 4.161 4.340 0.000 0.000 0.203 448 Q C 2.125 178.122 176.000 -0.005 0.000 0.970 448 Q CA 1.152 56.989 55.803 0.056 0.000 0.865 448 Q CB -0.678 28.085 28.738 0.041 0.000 0.922 448 Q HN 0.488 nan 8.270 nan 0.000 0.445 449 F N 0.235 120.079 119.950 -0.178 0.000 2.102 449 F HA -0.273 4.254 4.527 0.000 0.000 0.298 449 F C 1.783 177.340 175.800 -0.406 0.000 1.105 449 F CA 1.356 59.111 58.000 -0.409 0.000 1.239 449 F CB -0.326 38.152 39.000 -0.870 0.000 0.991 449 F HN 0.001 nan 8.300 nan 0.000 0.474 450 Y N -0.312 119.861 120.300 -0.211 0.000 2.181 450 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 450 Y C 2.500 178.200 175.900 -0.332 0.000 1.146 450 Y CA 1.639 59.485 58.100 -0.423 0.000 1.164 450 Y CB -1.054 36.839 38.460 -0.946 0.000 0.982 450 Y HN -0.094 nan 8.280 nan 0.000 0.515 451 V N 0.266 120.155 119.914 -0.041 0.000 2.252 451 V HA -0.401 3.719 4.120 0.000 0.000 0.249 451 V C 2.407 178.535 176.094 0.058 0.000 1.056 451 V CA 2.401 64.778 62.300 0.128 0.000 1.022 451 V CB -0.819 31.071 31.823 0.112 0.000 0.641 451 V HN 0.475 nan 8.190 nan 0.000 0.445 452 Q N -0.819 118.915 119.800 -0.110 0.000 2.096 452 Q HA -0.282 4.058 4.340 0.000 0.000 0.204 452 Q C 2.383 178.260 176.000 -0.205 0.000 0.982 452 Q CA 1.853 57.551 55.803 -0.174 0.000 0.850 452 Q CB -0.118 28.445 28.738 -0.291 0.000 0.901 452 Q HN 0.604 nan 8.270 nan 0.000 0.422 453 Q N -0.409 119.187 119.800 -0.340 0.000 2.096 453 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 453 Q C 1.778 177.673 176.000 -0.175 0.000 0.982 453 Q CA 1.302 56.914 55.803 -0.318 0.000 0.850 453 Q CB -0.271 28.214 28.738 -0.422 0.000 0.901 453 Q HN 0.425 nan 8.270 nan 0.000 0.422 454 F N 0.785 120.691 119.950 -0.073 0.000 2.780 454 F HA 0.043 4.570 4.527 0.000 0.000 0.299 454 F C 2.023 177.837 175.800 0.023 0.000 1.146 454 F CA 0.389 58.385 58.000 -0.007 0.000 1.428 454 F CB 0.116 39.181 39.000 0.108 0.000 1.115 454 F HN -0.017 nan 8.300 nan 0.000 0.583 455 K N 0.380 120.859 120.400 0.132 0.000 2.147 455 K HA -0.196 4.124 4.320 0.000 0.000 0.205 455 K C 2.223 178.843 176.600 0.034 0.000 1.049 455 K CA 1.013 57.349 56.287 0.082 0.000 0.936 455 K CB -0.048 32.475 32.500 0.039 0.000 0.722 455 K HN 0.195 nan 8.250 nan 0.000 0.446 456 K N 0.247 120.637 120.400 -0.016 0.000 2.007 456 K HA -0.062 4.258 4.320 0.000 0.000 0.206 456 K C 1.432 178.023 176.600 -0.015 0.000 1.047 456 K CA 1.645 57.916 56.287 -0.027 0.000 0.937 456 K CB 0.172 32.640 32.500 -0.054 0.000 0.718 456 K HN -0.063 nan 8.250 nan 0.000 0.438 457 S N -0.831 114.844 115.700 -0.042 0.000 2.549 457 S HA 0.247 4.717 4.470 0.000 0.000 0.225 457 S C 0.432 175.031 174.600 -0.001 0.000 1.039 457 S CA 0.103 58.285 58.200 -0.030 0.000 0.942 457 S CB 1.077 64.239 63.200 -0.064 0.000 0.881 457 S HN 0.723 nan 8.310 nan 0.000 0.503 458 G N 1.800 110.618 108.800 0.030 0.000 2.569 458 G HA2 -0.281 3.679 3.960 0.000 0.000 0.259 458 G HA3 -0.281 3.679 3.960 0.000 0.000 0.259 458 G C 0.058 175.017 174.900 0.098 0.000 1.263 458 G CA 0.287 45.495 45.100 0.181 0.000 0.928 458 G HN 0.329 nan 8.290 nan 0.000 0.572 459 F N 0.895 120.935 119.950 0.150 0.000 2.695 459 F HA 0.324 4.851 4.527 0.000 0.000 0.303 459 F C 2.518 178.350 175.800 0.052 0.000 1.091 459 F CA 0.823 58.911 58.000 0.147 0.000 1.300 459 F CB 0.198 39.271 39.000 0.121 0.000 1.071 459 F HN 0.448 nan 8.300 nan 0.000 0.578 460 R N 0.671 121.247 120.500 0.128 0.000 2.082 460 R HA -0.125 4.215 4.340 0.000 0.000 0.234 460 R C 2.504 178.738 176.300 -0.109 0.000 1.136 460 R CA 1.851 57.967 56.100 0.026 0.000 0.935 460 R CB -1.006 29.307 30.300 0.022 0.000 0.842 460 R HN 0.362 nan 8.270 nan 0.000 0.430 461 G N 0.873 109.567 108.800 -0.176 0.000 2.491 461 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 461 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 461 G C -1.004 173.637 174.900 -0.431 0.000 1.180 461 G CA 0.820 45.639 45.100 -0.468 0.000 0.774 461 G HN 0.368 nan 8.290 nan 0.000 0.562 462 P HA -0.057 nan 4.420 nan 0.000 0.215 462 P C 2.066 179.577 177.300 0.353 0.000 1.153 462 P CA 0.758 63.876 63.100 0.029 0.000 0.853 462 P CB -0.133 31.556 31.700 -0.019 0.000 0.788 463 L N -1.142 120.238 121.223 0.262 0.000 2.141 463 L HA -0.141 4.199 4.340 0.000 0.000 0.209 463 L C 1.915 178.822 176.870 0.062 0.000 1.094 463 L CA 1.129 56.033 54.840 0.107 0.000 0.763 463 L CB -0.827 41.221 42.059 -0.017 0.000 0.908 463 L HN -0.023 nan 8.230 nan 0.000 0.437 464 N N -0.769 117.865 118.700 -0.111 0.000 2.348 464 N HA -0.208 4.532 4.740 0.000 0.000 0.185 464 N C 1.395 176.820 175.510 -0.142 0.000 1.019 464 N CA 1.032 53.961 53.050 -0.202 0.000 0.880 464 N CB -0.265 37.892 38.487 -0.550 0.000 0.965 464 N HN 0.364 nan 8.380 nan 0.000 0.437 465 W N 0.156 121.216 121.300 -0.400 0.000 2.374 465 W HA -0.073 4.587 4.660 0.000 0.000 0.288 465 W C 1.373 177.357 176.519 -0.891 0.000 1.218 465 W CA 0.611 57.536 57.345 -0.700 0.000 1.245 465 W CB -0.741 28.087 29.460 -1.052 0.000 1.126 465 W HN 0.163 nan 8.180 nan 0.000 0.545 466 Y N -0.657 119.514 120.300 -0.215 0.000 2.546 466 Y HA 0.057 4.607 4.550 0.000 0.000 0.287 466 Y C 1.643 177.603 175.900 0.100 0.000 1.158 466 Y CA 0.816 58.983 58.100 0.113 0.000 1.307 466 Y CB -0.276 38.339 38.460 0.259 0.000 1.036 466 Y HN -0.170 nan 8.280 nan 0.000 0.532 467 R N 0.046 120.635 120.500 0.147 0.000 2.552 467 R HA 0.169 4.509 4.340 0.000 0.000 0.314 467 R C 0.041 176.383 176.300 0.071 0.000 1.041 467 R CA 0.050 56.215 56.100 0.108 0.000 1.076 467 R CB 0.034 30.372 30.300 0.064 0.000 1.290 467 R HN 0.218 nan 8.270 nan 0.000 0.563 468 N N 0.313 119.057 118.700 0.073 0.000 2.433 468 N HA 0.086 4.826 4.740 0.000 0.000 0.270 468 N C 0.821 176.406 175.510 0.126 0.000 1.354 468 N CA -0.062 53.023 53.050 0.058 0.000 0.889 468 N CB 0.798 39.273 38.487 -0.019 0.000 1.285 468 N HN 0.048 nan 8.380 nan 0.000 0.503 469 M N 0.672 120.372 119.600 0.167 0.000 2.080 469 M HA -0.148 4.332 4.480 0.000 0.000 0.260 469 M C 2.090 178.535 176.300 0.242 0.000 1.068 469 M CA 1.598 57.021 55.300 0.205 0.000 1.109 469 M CB -0.872 31.819 32.600 0.152 0.000 1.342 469 M HN 0.307 nan 8.290 nan 0.000 0.405 470 E N 0.132 120.464 120.200 0.220 0.000 2.047 470 E HA -0.162 4.188 4.350 0.000 0.000 0.191 470 E C 2.200 178.968 176.600 0.281 0.000 0.987 470 E CA 0.960 57.554 56.400 0.324 0.000 0.799 470 E CB 0.124 29.975 29.700 0.251 0.000 0.752 470 E HN 0.414 nan 8.360 nan 0.000 0.449 471 R N 0.287 120.883 120.500 0.159 0.000 2.091 471 R HA -0.121 4.220 4.340 0.000 0.000 0.238 471 R C 2.201 178.580 176.300 0.132 0.000 1.136 471 R CA 1.598 57.752 56.100 0.089 0.000 0.959 471 R CB -0.261 30.041 30.300 0.004 0.000 0.856 471 R HN 0.207 nan 8.270 nan 0.000 0.437 472 N N -0.055 118.750 118.700 0.175 0.000 2.120 472 N HA -0.207 4.533 4.740 0.000 0.000 0.188 472 N C 1.248 176.989 175.510 0.385 0.000 1.024 472 N CA 1.060 54.253 53.050 0.238 0.000 0.852 472 N CB -0.487 38.157 38.487 0.262 0.000 1.003 472 N HN 0.323 nan 8.380 nan 0.000 0.424 473 W N 2.457 123.865 121.300 0.180 0.000 2.335 473 W HA -0.078 4.582 4.660 0.000 0.000 0.311 473 W C 1.838 178.448 176.519 0.151 0.000 1.213 473 W CA 1.340 58.778 57.345 0.156 0.000 1.274 473 W CB -0.336 29.182 29.460 0.097 0.000 1.148 473 W HN -0.020 nan 8.180 nan 0.000 0.498 474 K N -1.306 119.073 120.400 -0.035 0.000 2.097 474 K HA -0.223 4.097 4.320 0.000 0.000 0.206 474 K C 1.920 178.536 176.600 0.027 0.000 1.049 474 K CA 1.727 57.896 56.287 -0.197 0.000 0.933 474 K CB -0.966 31.464 32.500 -0.116 0.000 0.717 474 K HN 0.196 nan 8.250 nan 0.000 0.442 475 W N 1.525 122.792 121.300 -0.056 0.000 2.379 475 W HA -0.108 4.552 4.660 0.000 0.000 0.307 475 W C 2.161 178.799 176.519 0.198 0.000 1.200 475 W CA 1.636 58.959 57.345 -0.037 0.000 1.297 475 W CB -0.519 28.819 29.460 -0.204 0.000 1.140 475 W HN 0.059 nan 8.180 nan 0.000 0.507 476 A N -0.622 122.370 122.820 0.287 0.000 1.978 476 A HA -0.238 4.082 4.320 0.000 0.000 0.220 476 A C 2.030 179.687 177.584 0.121 0.000 1.170 476 A CA 1.906 54.141 52.037 0.331 0.000 0.636 476 A CB -1.493 17.797 19.000 0.483 0.000 0.810 476 A HN 0.373 nan 8.150 nan 0.000 0.448 477 C N -0.468 118.844 119.300 0.021 0.000 2.422 477 C HA -0.072 4.388 4.460 0.000 0.000 0.279 477 C C 2.489 177.451 174.990 -0.046 0.000 1.305 477 C CA 1.240 60.212 59.018 -0.077 0.000 1.757 477 C CB -1.043 26.555 27.740 -0.237 0.000 1.962 477 C HN 0.582 nan 8.230 nan 0.000 0.499 478 K N 1.089 121.499 120.400 0.017 0.000 2.515 478 K HA -0.088 4.232 4.320 0.000 0.000 0.196 478 K C 1.952 178.541 176.600 -0.018 0.000 1.038 478 K CA 1.500 57.814 56.287 0.045 0.000 0.967 478 K CB -0.056 32.532 32.500 0.148 0.000 0.780 478 K HN 0.715 nan 8.250 nan 0.000 0.483 479 S N 0.615 116.246 115.700 -0.114 0.000 2.545 479 S HA -0.028 4.442 4.470 0.000 0.000 0.232 479 S C 1.859 176.326 174.600 -0.221 0.000 1.070 479 S CA -0.161 57.823 58.200 -0.360 0.000 0.923 479 S CB -0.295 62.435 63.200 -0.783 0.000 0.806 479 S HN 0.239 nan 8.310 nan 0.000 0.506 480 L N 2.384 123.521 121.223 -0.143 0.000 2.483 480 L HA -0.038 4.302 4.340 0.000 0.000 0.224 480 L C 1.759 178.567 176.870 -0.103 0.000 1.135 480 L CA 2.264 57.030 54.840 -0.123 0.000 0.790 480 L CB -2.458 39.534 42.059 -0.112 0.000 0.911 480 L HN 0.426 nan 8.230 nan 0.000 0.445 481 G N 1.077 109.819 108.800 -0.096 0.000 2.394 481 G HA2 -0.164 3.796 3.960 0.000 0.000 0.214 481 G HA3 -0.164 3.796 3.960 0.000 0.000 0.214 481 G C 1.076 175.939 174.900 -0.062 0.000 1.176 481 G CA 0.571 45.630 45.100 -0.069 0.000 0.786 481 G HN 0.701 nan 8.290 nan 0.000 0.533 482 R N 0.296 120.737 120.500 -0.099 0.000 2.707 482 R HA 0.536 4.876 4.340 0.000 0.000 0.270 482 R C -0.790 175.481 176.300 -0.050 0.000 1.083 482 R CA -0.181 55.864 56.100 -0.091 0.000 1.182 482 R CB 0.683 30.891 30.300 -0.153 0.000 1.084 482 R HN 0.009 nan 8.270 nan 0.000 0.528 483 K N 1.047 121.439 120.400 -0.014 0.000 2.328 483 K HA 0.390 4.710 4.320 0.000 0.000 0.246 483 K C -0.529 176.093 176.600 0.037 0.000 0.955 483 K CA -1.036 55.284 56.287 0.054 0.000 0.817 483 K CB 1.661 34.221 32.500 0.101 0.000 1.208 483 K HN 0.369 nan 8.250 nan 0.000 0.432 484 I N 4.025 124.637 120.570 0.069 0.000 2.436 484 I HA 0.011 4.181 4.170 0.000 0.000 0.289 484 I C 0.842 177.097 176.117 0.230 0.000 1.083 484 I CA 0.418 61.770 61.300 0.087 0.000 1.372 484 I CB -0.085 37.945 38.000 0.050 0.000 1.408 484 I HN 0.619 nan 8.210 nan 0.000 0.516 485 L N 6.694 128.016 121.223 0.165 0.000 2.701 485 L HA 0.279 4.619 4.340 0.000 0.000 0.238 485 L C 1.066 177.974 176.870 0.063 0.000 1.106 485 L CA 0.069 54.960 54.840 0.085 0.000 0.898 485 L CB 0.043 42.105 42.059 0.005 0.000 1.188 485 L HN 0.523 nan 8.230 nan 0.000 0.508 486 I N -1.881 118.800 120.570 0.186 0.000 2.945 486 I HA 0.334 4.504 4.170 0.000 0.000 0.292 486 I C -2.180 174.145 176.117 0.347 0.000 1.093 486 I CA -2.108 59.306 61.300 0.190 0.000 1.336 486 I CB -0.269 37.833 38.000 0.170 0.000 1.435 486 I HN -0.232 nan 8.210 nan 0.000 0.593 487 P HA 0.198 nan 4.420 nan 0.000 0.266 487 P C -1.055 176.554 177.300 0.514 0.000 1.195 487 P CA 0.034 63.382 63.100 0.412 0.000 0.768 487 P CB 0.672 32.514 31.700 0.237 0.000 0.838 488 A N 3.211 126.330 122.820 0.499 0.000 2.486 488 A HA 0.720 5.040 4.320 0.000 0.000 0.300 488 A C -1.660 175.995 177.584 0.119 0.000 1.048 488 A CA -0.670 51.566 52.037 0.331 0.000 0.696 488 A CB 1.244 20.419 19.000 0.290 0.000 1.278 488 A HN 0.562 nan 8.150 nan 0.000 0.405 489 L N 2.534 123.600 121.223 -0.262 0.000 2.409 489 L HA 0.718 5.058 4.340 0.000 0.000 0.272 489 L C -1.333 175.412 176.870 -0.208 0.000 0.980 489 L CA -0.769 53.753 54.840 -0.530 0.000 0.826 489 L CB 1.954 43.096 42.059 -1.528 0.000 1.268 489 L HN 0.916 nan 8.230 nan 0.000 0.407 490 M N 5.776 125.353 119.600 -0.039 0.000 2.125 490 M HA 0.434 4.914 4.480 0.000 0.000 0.321 490 M C -1.649 174.666 176.300 0.024 0.000 0.983 490 M CA -0.356 55.006 55.300 0.102 0.000 0.934 490 M CB 1.350 34.059 32.600 0.182 0.000 1.542 490 M HN 0.194 nan 8.290 nan 0.000 0.424 491 V N 4.599 124.525 119.914 0.021 0.000 2.370 491 V HA 0.621 4.741 4.120 0.000 0.000 0.283 491 V C 0.100 176.223 176.094 0.048 0.000 1.023 491 V CA -0.630 61.676 62.300 0.011 0.000 0.857 491 V CB 1.227 33.035 31.823 -0.025 0.000 0.985 491 V HN 0.901 nan 8.190 nan 0.000 0.443 492 T N 1.943 116.538 114.554 0.069 0.000 2.902 492 T HA 0.827 5.177 4.350 0.000 0.000 0.283 492 T C -0.181 174.475 174.700 -0.073 0.000 1.009 492 T CA -0.626 61.526 62.100 0.088 0.000 1.051 492 T CB 1.972 70.989 68.868 0.249 0.000 0.999 492 T HN 0.940 nan 8.240 nan 0.000 0.474 493 A N 1.463 124.234 122.820 -0.081 0.000 2.291 493 A HA 0.478 4.798 4.320 0.000 0.000 0.311 493 A C 1.076 178.574 177.584 -0.144 0.000 1.224 493 A CA -0.773 51.152 52.037 -0.186 0.000 0.821 493 A CB 0.640 19.558 19.000 -0.138 0.000 1.172 493 A HN 1.104 nan 8.150 nan 0.000 0.494 494 E N 1.999 122.057 120.200 -0.237 0.000 2.108 494 E HA -0.226 4.124 4.350 0.000 0.000 0.203 494 E C 0.587 177.186 176.600 -0.003 0.000 1.022 494 E CA 1.593 57.990 56.400 -0.006 0.000 0.823 494 E CB 0.078 29.787 29.700 0.015 0.000 0.744 494 E HN 0.517 nan 8.360 nan 0.000 0.456 495 K N 1.138 121.445 120.400 -0.155 0.000 2.437 495 K HA 0.083 4.403 4.320 0.000 0.000 0.205 495 K C -0.478 175.671 176.600 -0.752 0.000 1.026 495 K CA -0.080 55.949 56.287 -0.430 0.000 1.153 495 K CB 0.327 32.604 32.500 -0.371 0.000 0.863 495 K HN 0.083 nan 8.250 nan 0.000 0.502 496 D N 0.643 120.835 120.400 -0.348 0.000 2.338 496 D HA 0.044 4.684 4.640 0.000 0.000 0.255 496 D C 0.233 176.470 176.300 -0.105 0.000 1.237 496 D CA -0.168 53.689 54.000 -0.239 0.000 0.883 496 D CB 0.097 40.865 40.800 -0.054 0.000 1.087 496 D HN 0.085 nan 8.370 nan 0.000 0.485 497 F N 2.566 122.514 119.950 -0.003 0.000 2.765 497 F HA 0.004 4.531 4.527 0.000 0.000 0.302 497 F C 1.877 177.634 175.800 -0.071 0.000 1.111 497 F CA -0.466 57.518 58.000 -0.027 0.000 1.359 497 F CB 0.674 39.662 39.000 -0.020 0.000 1.097 497 F HN 0.296 nan 8.300 nan 0.000 0.577 498 V N 0.151 120.107 119.914 0.070 0.000 2.690 498 V HA 0.188 4.308 4.120 0.000 0.000 0.240 498 V C 0.661 176.822 176.094 0.112 0.000 1.078 498 V CA 0.652 62.962 62.300 0.017 0.000 1.102 498 V CB 0.416 32.210 31.823 -0.047 0.000 0.800 498 V HN 0.072 nan 8.190 nan 0.000 0.479 499 L N 2.069 123.369 121.223 0.129 0.000 2.407 499 L HA 0.416 4.756 4.340 0.000 0.000 0.261 499 L C -0.472 176.472 176.870 0.125 0.000 1.108 499 L CA -0.419 54.517 54.840 0.159 0.000 0.995 499 L CB 1.082 43.227 42.059 0.143 0.000 1.349 499 L HN 0.030 nan 8.230 nan 0.000 0.423 500 V N 4.172 124.162 119.914 0.128 0.000 2.686 500 V HA 0.088 4.208 4.120 0.000 0.000 0.295 500 V C -1.038 175.121 176.094 0.109 0.000 1.055 500 V CA -0.897 61.475 62.300 0.120 0.000 1.050 500 V CB 1.327 33.217 31.823 0.111 0.000 0.984 500 V HN 0.445 nan 8.190 nan 0.000 0.482 501 P HA -0.248 nan 4.420 nan 0.000 0.216 501 P C 1.658 178.994 177.300 0.060 0.000 1.154 501 P CA 1.539 64.708 63.100 0.114 0.000 0.865 501 P CB 0.100 31.904 31.700 0.173 0.000 0.789 502 Q N -1.005 118.821 119.800 0.044 0.000 2.291 502 Q HA -0.113 4.227 4.340 0.000 0.000 0.206 502 Q C 1.865 177.875 176.000 0.017 0.000 0.976 502 Q CA 1.537 57.342 55.803 0.004 0.000 0.875 502 Q CB -1.184 27.557 28.738 0.005 0.000 0.927 502 Q HN 0.190 nan 8.270 nan 0.000 0.450 503 M N 0.912 120.548 119.600 0.059 0.000 2.530 503 M HA -0.096 4.384 4.480 0.000 0.000 0.261 503 M C 1.477 177.819 176.300 0.070 0.000 1.067 503 M CA 1.576 56.925 55.300 0.081 0.000 1.071 503 M CB -0.067 32.604 32.600 0.119 0.000 1.405 503 M HN 0.525 nan 8.290 nan 0.000 0.478 504 S N -0.898 114.825 115.700 0.039 0.000 2.539 504 S HA -0.016 4.455 4.470 0.000 0.000 0.221 504 S C 1.584 176.140 174.600 -0.073 0.000 0.987 504 S CA -0.323 57.890 58.200 0.021 0.000 0.929 504 S CB -0.208 63.015 63.200 0.038 0.000 0.832 504 S HN 0.625 nan 8.310 nan 0.000 0.492 505 Q N 1.482 121.200 119.800 -0.137 0.000 2.133 505 Q HA -0.253 4.087 4.340 0.000 0.000 0.208 505 Q C 0.720 176.433 176.000 -0.479 0.000 0.991 505 Q CA 2.138 57.743 55.803 -0.330 0.000 0.867 505 Q CB -1.027 27.445 28.738 -0.443 0.000 0.911 505 Q HN 0.834 nan 8.270 nan 0.000 0.417 506 H N -0.778 118.189 119.070 -0.172 0.000 2.507 506 H HA 0.315 4.871 4.556 0.000 0.000 0.294 506 H C 1.158 175.869 175.328 -1.029 0.000 1.064 506 H CA -0.267 55.552 56.048 -0.382 0.000 1.138 506 H CB 0.276 29.924 29.762 -0.190 0.000 1.515 506 H HN 0.198 nan 8.280 nan 0.000 0.547 507 M N 0.663 119.815 119.600 -0.746 0.000 2.213 507 M HA -0.158 4.322 4.480 0.000 0.000 0.263 507 M C 1.751 177.377 176.300 -1.122 0.000 1.062 507 M CA 1.350 55.998 55.300 -1.086 0.000 1.105 507 M CB 0.124 32.517 32.600 -0.346 0.000 1.385 507 M HN 0.445 nan 8.290 nan 0.000 0.417 508 E N -0.082 119.741 120.200 -0.629 0.000 2.409 508 E HA -0.182 4.168 4.350 0.000 0.000 0.198 508 E C 0.763 177.130 176.600 -0.388 0.000 1.024 508 E CA 0.992 57.146 56.400 -0.410 0.000 0.861 508 E CB -0.661 28.904 29.700 -0.225 0.000 0.788 508 E HN 0.503 nan 8.360 nan 0.000 0.521 509 D N 0.665 120.731 120.400 -0.558 0.000 2.219 509 D HA -0.134 4.506 4.640 0.000 0.000 0.205 509 D C 1.460 177.712 176.300 -0.080 0.000 0.970 509 D CA 1.225 55.050 54.000 -0.292 0.000 0.851 509 D CB -0.340 40.326 40.800 -0.224 0.000 0.943 509 D HN 0.626 nan 8.370 nan 0.000 0.488 510 W N -0.456 120.847 121.300 0.006 0.000 2.998 510 W HA 0.431 5.091 4.660 0.000 0.000 0.336 510 W C -0.035 176.514 176.519 0.050 0.000 1.112 510 W CA -0.409 56.952 57.345 0.028 0.000 1.682 510 W CB -0.029 29.445 29.460 0.023 0.000 1.065 510 W HN -0.298 nan 8.180 nan 0.000 0.570 511 I N 2.021 122.546 120.570 -0.075 0.000 2.719 511 I HA 0.249 4.419 4.170 0.000 0.000 0.275 511 I C -1.960 174.050 176.117 -0.177 0.000 1.228 511 I CA -1.863 59.380 61.300 -0.095 0.000 1.035 511 I CB 1.774 39.680 38.000 -0.156 0.000 1.286 511 I HN -0.351 nan 8.210 nan 0.000 0.531 512 P HA -0.153 nan 4.420 nan 0.000 0.220 512 P C 1.113 178.448 177.300 0.057 0.000 1.148 512 P CA 1.345 64.462 63.100 0.027 0.000 0.803 512 P CB -0.119 31.640 31.700 0.099 0.000 0.782 513 H N -1.627 117.463 119.070 0.032 0.000 2.533 513 H HA 0.171 4.727 4.556 0.000 0.000 0.271 513 H C 0.572 175.949 175.328 0.083 0.000 1.000 513 H CA -0.565 55.518 56.048 0.058 0.000 1.149 513 H CB -0.989 28.817 29.762 0.073 0.000 1.375 513 H HN 0.090 nan 8.280 nan 0.000 0.582 514 L N 2.586 123.663 121.223 -0.242 0.000 2.513 514 L HA 0.074 4.414 4.340 0.000 0.000 0.272 514 L C -0.112 176.749 176.870 -0.014 0.000 1.187 514 L CA 0.075 54.830 54.840 -0.142 0.000 0.895 514 L CB 0.490 42.456 42.059 -0.154 0.000 1.147 514 L HN -0.025 nan 8.230 nan 0.000 0.483 515 K N 5.731 126.158 120.400 0.046 0.000 2.087 515 K HA 0.547 4.867 4.320 0.000 0.000 0.255 515 K C -0.504 176.089 176.600 -0.012 0.000 0.988 515 K CA -0.560 55.760 56.287 0.056 0.000 0.915 515 K CB 1.348 33.944 32.500 0.160 0.000 1.043 515 K HN 0.654 nan 8.250 nan 0.000 0.457 516 R N -0.613 119.886 120.500 -0.001 0.000 2.771 516 R HA 0.589 4.929 4.340 0.000 0.000 0.274 516 R C -0.418 175.886 176.300 0.007 0.000 0.987 516 R CA -0.881 55.215 56.100 -0.007 0.000 0.908 516 R CB 2.270 32.571 30.300 0.001 0.000 1.213 516 R HN 0.799 nan 8.270 nan 0.000 0.468 517 G N 0.295 109.102 108.800 0.012 0.000 2.563 517 G HA2 0.471 4.431 3.960 0.000 0.000 0.302 517 G HA3 0.471 4.431 3.960 0.000 0.000 0.302 517 G C -1.940 173.016 174.900 0.094 0.000 1.301 517 G CA -0.269 44.853 45.100 0.037 0.000 0.965 517 G HN 0.566 nan 8.290 nan 0.000 0.480 518 H N 0.382 119.446 119.070 -0.011 0.000 2.759 518 H HA 0.609 5.165 4.556 0.000 0.000 0.354 518 H C -0.907 174.414 175.328 -0.011 0.000 1.074 518 H CA -0.696 55.346 56.048 -0.010 0.000 1.226 518 H CB 1.428 31.185 29.762 -0.008 0.000 1.648 518 H HN 0.369 nan 8.280 nan 0.000 0.529 519 I N 4.504 124.773 120.570 -0.502 0.000 2.382 519 I HA 0.212 4.382 4.170 0.000 0.000 0.286 519 I C -0.188 175.699 176.117 -0.383 0.000 1.002 519 I CA -1.013 60.096 61.300 -0.317 0.000 1.135 519 I CB 1.447 39.331 38.000 -0.193 0.000 1.288 519 I HN 0.483 nan 8.210 nan 0.000 0.448 520 E N 3.860 123.948 120.200 -0.186 0.000 2.404 520 E HA -0.034 4.316 4.350 0.000 0.000 0.261 520 E C 0.248 176.798 176.600 -0.083 0.000 1.074 520 E CA 0.171 56.518 56.400 -0.087 0.000 0.917 520 E CB 0.446 30.145 29.700 -0.002 0.000 0.965 520 E HN 0.648 nan 8.360 nan 0.000 0.433 521 D N -0.022 120.348 120.400 -0.050 0.000 2.837 521 D HA -0.210 4.430 4.640 0.000 0.000 0.230 521 D C -1.284 174.972 176.300 -0.074 0.000 1.152 521 D CA 0.521 54.496 54.000 -0.041 0.000 0.736 521 D CB -1.064 39.723 40.800 -0.022 0.000 1.084 521 D HN 0.374 nan 8.370 nan 0.000 0.429 522 C N 0.466 119.697 119.300 -0.116 0.000 2.319 522 C HA 0.865 5.325 4.460 0.000 0.000 0.323 522 C C 1.306 176.197 174.990 -0.164 0.000 1.277 522 C CA 0.167 59.106 59.018 -0.131 0.000 1.517 522 C CB 0.175 27.822 27.740 -0.155 0.000 2.206 522 C HN 0.494 nan 8.230 nan 0.000 0.486 523 G N 2.601 111.319 108.800 -0.137 0.000 2.494 523 G HA2 0.145 4.105 3.960 0.000 0.000 0.270 523 G HA3 0.145 4.105 3.960 0.000 0.000 0.270 523 G C 0.731 175.523 174.900 -0.181 0.000 1.423 523 G CA 0.315 45.308 45.100 -0.179 0.000 1.055 523 G HN 0.952 nan 8.290 nan 0.000 0.536 524 H N -1.207 117.650 119.070 -0.354 0.000 2.387 524 H HA -0.050 4.506 4.556 0.000 0.000 0.299 524 H C 0.845 175.915 175.328 -0.430 0.000 1.090 524 H CA 1.110 56.853 56.048 -0.507 0.000 1.332 524 H CB -0.087 29.156 29.762 -0.864 0.000 1.386 524 H HN 0.434 nan 8.280 nan 0.000 0.516 525 W N 1.904 123.157 121.300 -0.078 0.000 1.496 525 W HA 0.214 4.874 4.660 0.000 0.000 0.422 525 W C 1.214 177.529 176.519 -0.340 0.000 0.638 525 W CA -0.076 57.134 57.345 -0.226 0.000 2.105 525 W CB -0.221 29.158 29.460 -0.135 0.000 1.639 525 W HN 0.044 nan 8.180 nan 0.000 0.304 526 T N 0.187 114.543 114.554 -0.330 0.000 2.624 526 T HA -0.348 4.002 4.350 0.000 0.000 0.268 526 T C 1.668 176.214 174.700 -0.257 0.000 1.041 526 T CA 1.976 63.910 62.100 -0.277 0.000 1.159 526 T CB -0.085 68.620 68.868 -0.272 0.000 0.863 526 T HN 0.310 nan 8.240 nan 0.000 0.434 527 Q N 0.191 119.762 119.800 -0.382 0.000 2.170 527 Q HA 0.141 4.481 4.340 0.000 0.000 0.203 527 Q C 2.252 178.173 176.000 -0.131 0.000 0.976 527 Q CA 1.144 56.790 55.803 -0.261 0.000 0.858 527 Q CB -0.291 28.187 28.738 -0.432 0.000 0.907 527 Q HN 0.481 nan 8.270 nan 0.000 0.433 528 M N -0.364 119.148 119.600 -0.148 0.000 2.287 528 M HA -0.098 4.382 4.480 0.000 0.000 0.266 528 M C 1.266 177.508 176.300 -0.097 0.000 1.079 528 M CA 0.894 56.155 55.300 -0.065 0.000 1.146 528 M CB 0.184 32.711 32.600 -0.122 0.000 1.374 528 M HN 0.181 nan 8.290 nan 0.000 0.435 529 D N 0.613 120.961 120.400 -0.086 0.000 2.110 529 D HA -0.055 4.585 4.640 0.000 0.000 0.202 529 D C 0.475 176.705 176.300 -0.116 0.000 0.975 529 D CA 1.160 55.118 54.000 -0.070 0.000 0.839 529 D CB 0.465 41.241 40.800 -0.039 0.000 0.996 529 D HN 0.031 nan 8.370 nan 0.000 0.464 530 K N 0.601 120.920 120.400 -0.135 0.000 2.954 530 K HA 0.213 4.533 4.320 0.000 0.000 0.171 530 K C -2.055 174.455 176.600 -0.149 0.000 1.079 530 K CA -1.330 54.874 56.287 -0.138 0.000 0.908 530 K CB 2.118 34.552 32.500 -0.111 0.000 1.142 530 K HN 0.130 nan 8.250 nan 0.000 0.613 531 P HA -0.149 nan 4.420 nan 0.000 0.215 531 P C 1.181 178.411 177.300 -0.117 0.000 1.153 531 P CA 1.335 64.314 63.100 -0.202 0.000 0.853 531 P CB 0.232 31.620 31.700 -0.521 0.000 0.788 532 T N 0.445 114.917 114.554 -0.136 0.000 2.684 532 T HA -0.160 4.190 4.350 0.000 0.000 0.267 532 T C 1.735 176.411 174.700 -0.041 0.000 1.036 532 T CA 1.819 63.875 62.100 -0.074 0.000 1.148 532 T CB -0.642 68.181 68.868 -0.076 0.000 0.863 532 T HN 0.216 nan 8.240 nan 0.000 0.436 533 E N 0.500 120.668 120.200 -0.053 0.000 2.072 533 E HA -0.042 4.308 4.350 0.000 0.000 0.191 533 E C 2.356 178.943 176.600 -0.020 0.000 0.985 533 E CA 0.531 56.910 56.400 -0.036 0.000 0.801 533 E CB -0.562 29.107 29.700 -0.052 0.000 0.750 533 E HN 0.221 nan 8.360 nan 0.000 0.452 534 V N 1.569 121.468 119.914 -0.026 0.000 2.287 534 V HA -0.341 3.779 4.120 0.000 0.000 0.248 534 V C 1.711 177.828 176.094 0.039 0.000 1.053 534 V CA 2.211 64.514 62.300 0.005 0.000 1.027 534 V CB -0.735 31.093 31.823 0.010 0.000 0.646 534 V HN 0.331 nan 8.190 nan 0.000 0.447 535 N N -0.376 118.348 118.700 0.039 0.000 2.061 535 N HA -0.271 4.469 4.740 0.000 0.000 0.193 535 N C 2.017 177.560 175.510 0.054 0.000 1.030 535 N CA 1.346 54.430 53.050 0.056 0.000 0.856 535 N CB -0.201 38.318 38.487 0.053 0.000 1.023 535 N HN 0.440 nan 8.380 nan 0.000 0.424 536 Q N 1.408 121.231 119.800 0.039 0.000 2.050 536 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 536 Q C 2.074 178.110 176.000 0.061 0.000 0.980 536 Q CA 1.254 57.084 55.803 0.045 0.000 0.840 536 Q CB -0.159 28.597 28.738 0.029 0.000 0.898 536 Q HN 0.452 nan 8.270 nan 0.000 0.424 537 I N 0.578 121.180 120.570 0.053 0.000 2.179 537 I HA -0.323 3.847 4.170 0.000 0.000 0.242 537 I C 2.431 178.613 176.117 0.108 0.000 1.088 537 I CA 0.900 62.238 61.300 0.064 0.000 1.357 537 I CB -0.293 37.723 38.000 0.026 0.000 1.051 537 I HN 0.167 nan 8.210 nan 0.000 0.409 538 L N 0.242 121.523 121.223 0.097 0.000 2.017 538 L HA -0.214 4.126 4.340 0.000 0.000 0.208 538 L C 2.535 179.503 176.870 0.163 0.000 1.073 538 L CA 1.508 56.436 54.840 0.147 0.000 0.745 538 L CB -0.496 41.617 42.059 0.090 0.000 0.894 538 L HN 0.215 nan 8.230 nan 0.000 0.432 539 I N -0.110 120.521 120.570 0.101 0.000 2.179 539 I HA -0.321 3.849 4.170 0.000 0.000 0.242 539 I C 2.740 178.924 176.117 0.113 0.000 1.088 539 I CA 1.334 62.689 61.300 0.091 0.000 1.357 539 I CB -0.356 37.703 38.000 0.098 0.000 1.051 539 I HN 0.256 nan 8.210 nan 0.000 0.409 540 K N 0.491 120.966 120.400 0.125 0.000 2.020 540 K HA -0.287 4.033 4.320 0.000 0.000 0.212 540 K C 2.212 178.908 176.600 0.159 0.000 1.050 540 K CA 2.266 58.628 56.287 0.126 0.000 0.929 540 K CB -0.422 32.150 32.500 0.120 0.000 0.714 540 K HN 0.355 nan 8.250 nan 0.000 0.443 541 W N 1.645 122.950 121.300 0.008 0.000 2.358 541 W HA -0.170 4.490 4.660 0.000 0.000 0.303 541 W C 1.595 178.111 176.519 -0.005 0.000 1.208 541 W CA 1.394 58.743 57.345 0.006 0.000 1.274 541 W CB -0.362 29.098 29.460 -0.001 0.000 1.138 541 W HN 0.062 nan 8.180 nan 0.000 0.515 542 L N 0.402 121.562 121.223 -0.105 0.000 2.042 542 L HA -0.242 4.098 4.340 0.000 0.000 0.210 542 L C 2.038 178.812 176.870 -0.161 0.000 1.076 542 L CA 1.797 56.410 54.840 -0.379 0.000 0.749 542 L CB -0.852 40.930 42.059 -0.462 0.000 0.893 542 L HN -0.118 nan 8.230 nan 0.000 0.432 543 D N -1.004 119.397 120.400 0.002 0.000 2.312 543 D HA -0.079 4.561 4.640 0.000 0.000 0.211 543 D C 1.987 178.276 176.300 -0.018 0.000 0.964 543 D CA 1.176 55.208 54.000 0.053 0.000 0.877 543 D CB 0.209 41.060 40.800 0.085 0.000 0.924 543 D HN 0.408 nan 8.370 nan 0.000 0.515 544 S N -0.254 115.405 115.700 -0.068 0.000 2.885 544 S HA 0.050 4.520 4.470 0.000 0.000 0.172 544 S C 0.663 175.187 174.600 -0.128 0.000 0.703 544 S CA -0.365 57.800 58.200 -0.059 0.000 0.820 544 S CB 0.075 63.278 63.200 0.005 0.000 0.766 544 S HN 0.176 nan 8.310 nan 0.000 0.605 545 D N 0.000 120.290 120.400 -0.184 0.000 6.856 545 D HA 0.000 4.640 4.640 0.000 0.000 0.175 545 D CA 0.000 53.857 54.000 -0.239 0.000 0.868 545 D CB 0.000 40.800 40.800 0.000 0.000 0.688 545 D HN 0.000 nan 8.370 nan 0.000 0.683