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_B 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 0.000 175.041 174.990 0.086 0.000 1.270 232 C CA 0.000 59.009 59.018 -0.015 0.000 1.963 232 C CB 0.000 27.750 27.740 0.016 0.000 2.134 233 N N 2.692 121.455 118.700 0.106 0.000 2.462 233 N HA 0.393 5.133 4.740 0.000 0.000 0.242 233 N C -1.563 174.071 175.510 0.207 0.000 1.010 233 N CA -1.916 51.215 53.050 0.135 0.000 0.939 233 N CB 1.592 40.135 38.487 0.093 0.000 1.127 233 N HN 0.305 nan 8.380 nan 0.000 0.509 234 P HA -0.158 nan 4.420 nan 0.000 0.216 234 P C 0.995 178.523 177.300 0.380 0.000 1.150 234 P CA 1.381 64.762 63.100 0.468 0.000 0.843 234 P CB 0.182 32.238 31.700 0.593 0.000 0.787 235 S N -2.069 113.776 115.700 0.241 0.000 2.561 235 S HA -0.054 4.416 4.470 0.000 0.000 0.225 235 S C 1.223 175.900 174.600 0.128 0.000 0.977 235 S CA 0.716 59.016 58.200 0.168 0.000 0.926 235 S CB -0.853 62.407 63.200 0.100 0.000 0.769 235 S HN 0.035 nan 8.310 nan 0.000 0.533 236 D N 1.097 121.567 120.400 0.116 0.000 2.340 236 D HA 0.232 4.872 4.640 0.000 0.000 0.220 236 D C 0.113 176.431 176.300 0.031 0.000 1.039 236 D CA 0.385 54.425 54.000 0.067 0.000 0.866 236 D CB 0.087 40.921 40.800 0.056 0.000 0.913 236 D HN 0.377 nan 8.370 nan 0.000 0.523 237 M N -0.334 119.280 119.600 0.025 0.000 2.537 237 M HA 0.255 4.735 4.480 0.000 0.000 0.324 237 M C 0.400 176.603 176.300 -0.162 0.000 1.187 237 M CA -0.971 54.241 55.300 -0.147 0.000 0.993 237 M CB 1.366 33.736 32.600 -0.383 0.000 1.666 237 M HN -0.340 nan 8.290 nan 0.000 0.461 238 S N 1.680 117.236 115.700 -0.239 0.000 2.499 238 S HA 0.251 4.721 4.470 0.000 0.000 0.275 238 S C -0.697 173.629 174.600 -0.457 0.000 1.257 238 S CA -0.328 57.744 58.200 -0.213 0.000 1.050 238 S CB -0.006 63.094 63.200 -0.168 0.000 0.937 238 S HN 0.519 nan 8.310 nan 0.000 0.490 239 H N 3.063 121.985 119.070 -0.247 0.000 2.476 239 H HA 0.465 5.021 4.556 0.000 0.000 0.328 239 H C 0.552 175.567 175.328 -0.522 0.000 1.073 239 H CA -0.479 55.347 56.048 -0.369 0.000 1.229 239 H CB 1.440 31.180 29.762 -0.036 0.000 1.432 239 H HN 0.772 nan 8.280 nan 0.000 0.477 240 G N 2.192 110.337 108.800 -1.091 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 -1.663 172.670 174.900 -0.944 0.000 1.170 240 G CA -0.424 44.014 45.100 -1.102 0.000 0.943 240 G HN 0.435 nan 8.290 nan 0.000 0.483 241 Y N -0.267 120.076 120.300 0.071 0.000 2.396 241 Y HA 0.518 5.068 4.550 0.000 0.000 0.332 241 Y C -0.374 175.706 175.900 0.301 0.000 1.034 241 Y CA -0.908 57.343 58.100 0.252 0.000 1.057 241 Y CB 2.728 41.284 38.460 0.160 0.000 1.220 241 Y HN 0.374 nan 8.280 nan 0.000 0.440 242 V N 2.536 122.744 119.914 0.490 0.000 2.525 242 V HA 0.373 4.493 4.120 0.000 0.000 0.299 242 V C -0.408 175.862 176.094 0.292 0.000 1.034 242 V CA -0.863 61.651 62.300 0.357 0.000 0.863 242 V CB 2.154 34.203 31.823 0.376 0.000 0.999 242 V HN 0.833 nan 8.190 nan 0.000 0.423 243 T N 4.293 118.965 114.554 0.196 0.000 2.727 243 T HA 0.183 4.533 4.350 0.000 0.000 0.295 243 T C 1.111 175.882 174.700 0.118 0.000 0.915 243 T CA -0.031 62.155 62.100 0.143 0.000 1.066 243 T CB 1.039 69.967 68.868 0.099 0.000 0.891 243 T HN 0.705 nan 8.240 nan 0.000 0.516 244 V N 1.090 121.073 119.914 0.115 0.000 3.174 244 V HA 0.430 4.550 4.120 0.000 0.000 0.254 244 V C 0.570 176.686 176.094 0.037 0.000 1.120 244 V CA 0.640 62.990 62.300 0.084 0.000 1.114 244 V CB -0.421 31.458 31.823 0.093 0.000 0.756 244 V HN 0.582 nan 8.190 nan 0.000 0.467 245 K N -0.660 119.758 120.400 0.030 0.000 2.533 245 K HA 0.485 4.805 4.320 0.000 0.000 0.272 245 K C -2.426 174.183 176.600 0.015 0.000 0.985 245 K CA -1.658 54.634 56.287 0.008 0.000 0.876 245 K CB 2.426 34.916 32.500 -0.017 0.000 1.452 245 K HN -0.302 nan 8.250 nan 0.000 0.439 246 P HA -0.194 nan 4.420 nan 0.000 0.217 246 P C 0.308 177.617 177.300 0.015 0.000 1.158 246 P CA 1.413 64.519 63.100 0.010 0.000 0.887 246 P CB 0.294 31.996 31.700 0.002 0.000 0.792 247 R N -1.309 119.196 120.500 0.008 0.000 2.507 247 R HA 0.266 4.606 4.340 0.000 0.000 0.298 247 R C -0.508 175.804 176.300 0.021 0.000 0.999 247 R CA -0.042 56.065 56.100 0.013 0.000 1.082 247 R CB 0.348 30.651 30.300 0.005 0.000 1.246 247 R HN 0.130 nan 8.270 nan 0.000 0.553 248 V N 2.691 122.621 119.914 0.027 0.000 2.407 248 V HA 0.379 4.499 4.120 0.000 0.000 0.291 248 V C 0.066 176.211 176.094 0.085 0.000 1.018 248 V CA -0.960 61.364 62.300 0.039 0.000 0.842 248 V CB 2.012 33.834 31.823 -0.002 0.000 0.996 248 V HN 0.185 nan 8.190 nan 0.000 0.426 249 R N 5.715 126.290 120.500 0.124 0.000 2.514 249 R HA 0.803 5.143 4.340 0.000 0.000 0.301 249 R C -1.796 174.644 176.300 0.234 0.000 0.962 249 R CA -0.768 55.449 56.100 0.195 0.000 0.882 249 R CB 1.685 32.114 30.300 0.216 0.000 1.143 249 R HN 0.611 nan 8.270 nan 0.000 0.452 250 L N 4.024 125.411 121.223 0.274 0.000 2.296 250 L HA 0.381 4.721 4.340 0.000 0.000 0.286 250 L C 0.160 177.243 176.870 0.356 0.000 1.023 250 L CA -0.949 54.043 54.840 0.254 0.000 0.812 250 L CB 1.534 43.638 42.059 0.075 0.000 1.223 250 L HN 0.652 nan 8.230 nan 0.000 0.421 251 H N 4.443 123.633 119.070 0.201 0.000 2.487 251 H HA 0.516 5.072 4.556 0.000 0.000 0.333 251 H C -1.485 173.913 175.328 0.116 0.000 1.114 251 H CA -0.491 55.555 56.048 -0.004 0.000 1.310 251 H CB 1.568 31.327 29.762 -0.005 0.000 1.462 251 H HN 0.484 nan 8.280 nan 0.000 0.516 252 F N 1.918 121.309 119.950 -0.931 0.000 2.645 252 F HA 0.525 5.052 4.527 0.000 0.000 0.310 252 F C -2.027 173.196 175.800 -0.962 0.000 1.102 252 F CA -1.122 56.414 58.000 -0.774 0.000 0.952 252 F CB 0.454 39.297 39.000 -0.261 0.000 1.326 252 F HN 0.173 nan 8.300 nan 0.000 0.456 253 V N 1.239 120.695 119.914 -0.763 0.000 2.532 253 V HA 0.507 4.627 4.120 0.000 0.000 0.295 253 V C -0.781 175.103 176.094 -0.349 0.000 1.041 253 V CA -0.531 61.266 62.300 -0.838 0.000 0.926 253 V CB 1.569 32.686 31.823 -1.176 0.000 0.992 253 V HN 0.884 nan 8.190 nan 0.000 0.457 254 E N 3.490 123.494 120.200 -0.326 0.000 2.224 254 E HA 0.679 5.029 4.350 0.000 0.000 0.265 254 E C -1.908 174.626 176.600 -0.110 0.000 0.878 254 E CA -0.660 55.685 56.400 -0.091 0.000 0.759 254 E CB 1.982 31.679 29.700 -0.006 0.000 1.164 254 E HN 0.501 nan 8.360 nan 0.000 0.414 255 L N 4.153 125.342 121.223 -0.056 0.000 2.493 255 L HA 0.791 5.131 4.340 0.000 0.000 0.265 255 L C -0.491 176.370 176.870 -0.015 0.000 0.954 255 L CA 0.675 55.489 54.840 -0.044 0.000 0.844 255 L CB 1.895 43.928 42.059 -0.042 0.000 1.302 255 L HN 0.717 nan 8.230 nan 0.000 0.405 256 G N 2.507 111.297 108.800 -0.016 0.000 2.603 256 G HA2 0.279 4.239 3.960 0.000 0.000 0.686 256 G HA3 0.279 4.239 3.960 0.000 0.000 0.686 256 G C -1.016 173.873 174.900 -0.018 0.000 1.286 256 G CA -0.374 44.719 45.100 -0.010 0.000 0.871 256 G HN 1.444 nan 8.290 nan 0.000 0.568 257 S N -0.467 115.214 115.700 -0.032 0.000 2.566 257 S HA 1.110 5.580 4.470 0.000 0.000 0.298 257 S C 0.623 175.178 174.600 -0.075 0.000 1.083 257 S CA 0.533 58.706 58.200 -0.045 0.000 0.978 257 S CB 2.025 65.196 63.200 -0.048 0.000 1.073 257 S HN 3.037 nan 8.310 nan 0.000 0.491 258 G N 0.877 109.631 108.800 -0.077 0.000 2.318 258 G HA2 0.180 4.140 3.960 0.000 0.000 0.367 258 G HA3 0.180 4.140 3.960 0.000 0.000 0.367 258 G C -3.468 171.399 174.900 -0.056 0.000 1.260 258 G CA -0.809 44.222 45.100 -0.116 0.000 1.055 258 G HN 0.780 nan 8.290 nan 0.000 0.484 259 P HA 0.503 nan 4.420 nan 0.000 0.268 259 P C 0.140 177.489 177.300 0.083 0.000 1.205 259 P CA 0.647 63.775 63.100 0.046 0.000 0.771 259 P CB 0.930 32.697 31.700 0.112 0.000 0.858 260 A N 3.004 125.826 122.820 0.004 0.000 2.450 260 A HA 0.393 4.713 4.320 0.000 0.000 0.255 260 A C -0.252 177.277 177.584 -0.092 0.000 1.096 260 A CA -0.024 51.982 52.037 -0.052 0.000 0.778 260 A CB -0.137 18.803 19.000 -0.101 0.000 1.031 260 A HN 0.383 nan 8.150 nan 0.000 0.494 261 V N 2.908 122.744 119.914 -0.130 0.000 2.443 261 V HA 0.278 4.398 4.120 0.000 0.000 0.293 261 V C -0.286 175.624 176.094 -0.308 0.000 1.021 261 V CA -0.685 61.485 62.300 -0.216 0.000 0.848 261 V CB 1.215 32.919 31.823 -0.199 0.000 0.998 261 V HN 1.018 nan 8.190 nan 0.000 0.424 262 C N 7.598 126.615 119.300 -0.471 0.000 2.255 262 C HA 0.659 5.119 4.460 0.000 0.000 0.326 262 C C -0.056 174.653 174.990 -0.468 0.000 1.258 262 C CA -0.562 58.140 59.018 -0.525 0.000 1.676 262 C CB -0.932 26.262 27.740 -0.909 0.000 2.314 262 C HN 0.826 nan 8.230 nan 0.000 0.509 263 L N 6.195 127.123 121.223 -0.492 0.000 2.275 263 L HA 0.484 4.824 4.340 0.000 0.000 0.288 263 L C -0.293 176.360 176.870 -0.362 0.000 1.046 263 L CA -0.266 54.095 54.840 -0.798 0.000 0.805 263 L CB 0.908 42.016 42.059 -1.584 0.000 1.193 263 L HN 0.611 nan 8.230 nan 0.000 0.426 264 C N 2.222 121.512 119.300 -0.017 0.000 2.321 264 C HA 0.406 4.866 4.460 0.000 0.000 0.323 264 C C 0.293 175.617 174.990 0.556 0.000 1.191 264 C CA -0.985 58.182 59.018 0.249 0.000 1.455 264 C CB -0.273 27.592 27.740 0.209 0.000 2.083 264 C HN 0.848 nan 8.230 nan 0.000 0.442 265 H N 0.875 120.324 119.070 0.633 0.000 2.639 265 H HA 0.682 5.238 4.556 0.000 0.000 0.373 265 H C 0.583 176.012 175.328 0.168 0.000 1.372 265 H CA 0.344 56.620 56.048 0.380 0.000 1.448 265 H CB 0.415 30.281 29.762 0.173 0.000 1.544 265 H HN 0.598 nan 8.280 nan 0.000 0.615 266 G N -0.829 108.221 108.800 0.417 0.000 2.857 266 G HA2 0.352 4.312 3.960 0.000 0.000 0.217 266 G HA3 0.352 4.312 3.960 0.000 0.000 0.217 266 G C -1.410 173.790 174.900 0.499 0.000 1.357 266 G CA -0.915 44.398 45.100 0.354 0.000 1.033 266 G HN 0.615 nan 8.290 nan 0.000 0.571 267 F N 1.806 122.073 119.950 0.528 0.000 2.408 267 F HA 0.631 5.158 4.527 0.000 0.000 0.344 267 F C -2.079 174.236 175.800 0.857 0.000 1.112 267 F CA -2.614 55.807 58.000 0.701 0.000 1.096 267 F CB 2.448 41.929 39.000 0.801 0.000 1.129 267 F HN 0.069 nan 8.300 nan 0.000 0.486 268 P HA 0.342 nan 4.420 nan 0.000 0.241 268 P C -1.349 176.300 177.300 0.582 0.000 1.696 268 P CA -0.174 62.935 63.100 0.016 0.000 1.175 268 P CB 1.332 32.649 31.700 -0.637 0.000 1.551 269 E N 0.759 121.229 120.200 0.452 0.000 3.010 269 E HA 0.718 5.068 4.350 0.000 0.000 0.199 269 E C -0.578 175.896 176.600 -0.211 0.000 0.698 269 E CA -0.950 55.626 56.400 0.294 0.000 1.360 269 E CB 0.892 30.722 29.700 0.216 0.000 1.860 269 E HN 0.280 nan 8.360 nan 0.000 0.376 270 S N -1.130 114.183 115.700 -0.645 0.000 2.595 270 S HA 0.070 4.540 4.470 0.000 0.000 0.270 270 S C -0.490 173.983 174.600 -0.212 0.000 1.145 270 S CA -0.632 57.256 58.200 -0.521 0.000 0.825 270 S CB 0.171 63.223 63.200 -0.247 0.000 1.107 270 S HN 0.791 nan 8.310 nan 0.000 0.461 271 W N 1.935 123.348 121.300 0.187 0.000 2.331 271 W HA -0.206 4.454 4.660 0.000 0.000 0.291 271 W C 1.100 177.780 176.519 0.270 0.000 1.214 271 W CA 1.533 59.094 57.345 0.360 0.000 1.228 271 W CB -1.005 28.618 29.460 0.272 0.000 1.135 271 W HN 0.842 nan 8.180 nan 0.000 0.537 272 Y N 2.961 122.657 120.300 -1.006 0.000 2.483 272 Y HA -0.153 4.397 4.550 0.000 0.000 0.291 272 Y C 2.575 178.098 175.900 -0.629 0.000 1.143 272 Y CA 2.054 59.341 58.100 -1.355 0.000 1.289 272 Y CB -0.548 36.776 38.460 -1.893 0.000 0.983 272 Y HN -0.119 nan 8.280 nan 0.000 0.556 273 S N -1.090 114.408 115.700 -0.337 0.000 2.474 273 S HA -0.180 4.290 4.470 0.000 0.000 0.235 273 S C 0.809 175.127 174.600 -0.470 0.000 0.997 273 S CA 1.076 59.048 58.200 -0.380 0.000 0.949 273 S CB -0.504 62.475 63.200 -0.368 0.000 0.766 273 S HN 0.666 nan 8.310 nan 0.000 0.517 274 W N 2.542 123.774 121.300 -0.113 0.000 3.388 274 W HA 0.206 4.866 4.660 0.000 0.000 0.324 274 W C 1.903 178.349 176.519 -0.123 0.000 1.250 274 W CA -0.861 56.454 57.345 -0.050 0.000 1.809 274 W CB -0.127 29.371 29.460 0.063 0.000 1.083 274 W HN 0.255 nan 8.180 nan 0.000 0.685 275 R N -0.320 120.046 120.500 -0.224 0.000 2.133 275 R HA -0.260 4.080 4.340 0.000 0.000 0.247 275 R C 1.050 177.162 176.300 -0.314 0.000 1.151 275 R CA 1.731 57.586 56.100 -0.408 0.000 0.971 275 R CB -1.327 28.376 30.300 -0.995 0.000 0.866 275 R HN 0.235 nan 8.270 nan 0.000 0.447 276 Y N 1.032 121.275 120.300 -0.094 0.000 2.395 276 Y HA 0.010 4.560 4.550 0.000 0.000 0.293 276 Y C 2.363 178.276 175.900 0.023 0.000 1.123 276 Y CA 0.894 58.967 58.100 -0.046 0.000 1.227 276 Y CB -0.030 38.388 38.460 -0.069 0.000 1.012 276 Y HN 0.107 nan 8.280 nan 0.000 0.552 277 Q N -0.179 119.755 119.800 0.222 0.000 2.163 277 Q HA 0.012 4.352 4.340 0.000 0.000 0.198 277 Q C 2.154 178.235 176.000 0.136 0.000 0.954 277 Q CA 0.919 56.843 55.803 0.201 0.000 0.851 277 Q CB -0.287 28.636 28.738 0.309 0.000 0.928 277 Q HN 0.467 nan 8.270 nan 0.000 0.459 278 I N 1.598 122.248 120.570 0.133 0.000 2.091 278 I HA -0.257 3.913 4.170 0.000 0.000 0.239 278 I C -0.755 175.399 176.117 0.062 0.000 1.061 278 I CA 1.438 62.791 61.300 0.087 0.000 1.317 278 I CB -1.265 36.800 38.000 0.108 0.000 1.031 278 I HN 0.205 nan 8.210 nan 0.000 0.401 279 P HA -0.133 nan 4.420 nan 0.000 0.219 279 P C 1.317 178.653 177.300 0.060 0.000 1.150 279 P CA 1.908 65.037 63.100 0.049 0.000 0.814 279 P CB -0.005 31.721 31.700 0.043 0.000 0.787 280 A N 0.210 123.076 122.820 0.077 0.000 1.897 280 A HA -0.074 4.246 4.320 0.000 0.000 0.215 280 A C 2.422 180.061 177.584 0.092 0.000 1.181 280 A CA 1.063 53.148 52.037 0.080 0.000 0.620 280 A CB -1.472 17.580 19.000 0.086 0.000 0.821 280 A HN 0.090 nan 8.150 nan 0.000 0.443 281 L N -0.816 120.463 121.223 0.093 0.000 2.056 281 L HA -0.173 4.167 4.340 0.000 0.000 0.207 281 L C 3.119 180.096 176.870 0.177 0.000 1.078 281 L CA 1.053 55.968 54.840 0.124 0.000 0.749 281 L CB -0.643 41.444 42.059 0.047 0.000 0.901 281 L HN 0.460 nan 8.230 nan 0.000 0.433 282 A N -0.254 122.627 122.820 0.103 0.000 1.877 282 A HA -0.298 4.022 4.320 0.000 0.000 0.216 282 A C 2.251 179.864 177.584 0.048 0.000 1.186 282 A CA 1.903 53.982 52.037 0.070 0.000 0.620 282 A CB -0.652 18.369 19.000 0.035 0.000 0.822 282 A HN 0.495 nan 8.150 nan 0.000 0.443 283 Q N -0.522 119.308 119.800 0.050 0.000 2.181 283 Q HA -0.114 4.226 4.340 0.000 0.000 0.205 283 Q C 1.874 177.894 176.000 0.034 0.000 0.980 283 Q CA 1.456 57.280 55.803 0.034 0.000 0.862 283 Q CB -0.319 28.442 28.738 0.038 0.000 0.905 283 Q HN 0.600 nan 8.270 nan 0.000 0.429 284 A N -0.396 122.474 122.820 0.083 0.000 2.206 284 A HA 0.242 4.562 4.320 0.000 0.000 0.211 284 A C 1.335 178.904 177.584 -0.026 0.000 1.158 284 A CA 0.889 52.988 52.037 0.103 0.000 0.761 284 A CB -0.275 18.865 19.000 0.232 0.000 0.801 284 A HN 0.648 nan 8.150 nan 0.000 0.473 285 G N -2.578 106.155 108.800 -0.112 0.000 2.151 285 G HA2 -0.172 3.788 3.960 0.000 0.000 0.156 285 G HA3 -0.172 3.788 3.960 0.000 0.000 0.156 285 G C -0.326 174.205 174.900 -0.615 0.000 1.017 285 G CA -0.085 44.806 45.100 -0.347 0.000 0.686 285 G HN 0.389 nan 8.290 nan 0.000 0.503 286 Y N -0.709 119.571 120.300 -0.034 0.000 2.524 286 Y HA 0.695 5.246 4.550 0.000 0.000 0.344 286 Y C 0.673 176.544 175.900 -0.048 0.000 1.012 286 Y CA -1.190 56.883 58.100 -0.046 0.000 1.068 286 Y CB 1.357 39.787 38.460 -0.050 0.000 1.249 286 Y HN 0.126 nan 8.280 nan 0.000 0.468 287 R N 2.257 122.812 120.500 0.092 0.000 2.205 287 R HA 0.520 4.860 4.340 0.000 0.000 0.342 287 R C -1.740 174.568 176.300 0.014 0.000 1.058 287 R CA -0.273 55.843 56.100 0.028 0.000 0.904 287 R CB 0.160 30.459 30.300 -0.003 0.000 1.089 287 R HN 0.571 nan 8.270 nan 0.000 0.471 288 V N 6.733 126.648 119.914 0.003 0.000 2.439 288 V HA 0.283 4.403 4.120 0.000 0.000 0.282 288 V C -0.293 175.782 176.094 -0.033 0.000 1.039 288 V CA -0.681 61.595 62.300 -0.039 0.000 0.913 288 V CB 1.433 33.235 31.823 -0.034 0.000 0.983 288 V HN 0.619 nan 8.190 nan 0.000 0.460 289 L N 5.047 126.226 121.223 -0.073 0.000 2.353 289 L HA 0.648 4.988 4.340 0.000 0.000 0.270 289 L C 0.389 177.214 176.870 -0.075 0.000 1.003 289 L CA -0.041 54.799 54.840 -0.001 0.000 0.862 289 L CB 1.462 43.454 42.059 -0.111 0.000 1.221 289 L HN 0.699 nan 8.230 nan 0.000 0.430 290 A N 4.994 127.804 122.820 -0.017 0.000 2.316 290 A HA 0.701 5.021 4.320 0.000 0.000 0.311 290 A C 0.213 177.876 177.584 0.133 0.000 1.339 290 A CA -0.576 51.468 52.037 0.013 0.000 0.960 290 A CB 0.134 19.235 19.000 0.169 0.000 1.152 290 A HN 0.507 nan 8.150 nan 0.000 0.547 291 M N 1.646 121.317 119.600 0.118 0.000 2.243 291 M HA 0.158 4.638 4.480 0.000 0.000 0.341 291 M C -0.426 176.124 176.300 0.417 0.000 1.130 291 M CA -0.084 55.303 55.300 0.145 0.000 1.162 291 M CB -0.032 32.572 32.600 0.005 0.000 1.497 291 M HN 0.485 nan 8.290 nan 0.000 0.456 292 D N 3.142 123.786 120.400 0.407 0.000 2.316 292 D HA 0.266 4.907 4.640 0.000 0.000 0.245 292 D C 0.217 176.780 176.300 0.438 0.000 1.171 292 D CA -0.105 54.241 54.000 0.576 0.000 0.856 292 D CB 0.766 41.939 40.800 0.623 0.000 1.090 292 D HN 0.301 nan 8.370 nan 0.000 0.476 293 M N 0.996 120.841 119.600 0.408 0.000 2.232 293 M HA 0.050 4.530 4.480 0.000 0.000 0.321 293 M C 0.836 177.514 176.300 0.630 0.000 1.101 293 M CA -0.036 55.461 55.300 0.329 0.000 1.181 293 M CB 0.014 32.619 32.600 0.008 0.000 1.432 293 M HN 0.163 nan 8.290 nan 0.000 0.457 294 K N 0.462 121.224 120.400 0.603 0.000 2.511 294 K HA 0.131 4.451 4.320 0.000 0.000 0.280 294 K C 0.843 177.939 176.600 0.828 0.000 1.008 294 K CA 1.202 57.804 56.287 0.524 0.000 1.050 294 K CB -0.050 32.588 32.500 0.231 0.000 0.889 294 K HN 0.892 nan 8.250 nan 0.000 0.484 295 G N 2.915 112.053 108.800 0.564 0.000 2.179 295 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 295 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 295 G C -0.792 174.057 174.900 -0.085 0.000 0.990 295 G CA -0.036 45.258 45.100 0.323 0.000 0.646 295 G HN 0.589 nan 8.290 nan 0.000 0.517 296 Y N -0.245 120.165 120.300 0.183 0.000 2.536 296 Y HA 0.550 5.100 4.550 0.000 0.000 0.347 296 Y C 1.316 177.223 175.900 0.012 0.000 1.000 296 Y CA 0.276 58.373 58.100 -0.005 0.000 1.051 296 Y CB 1.685 40.239 38.460 0.156 0.000 1.259 296 Y HN 1.046 nan 8.280 nan 0.000 0.468 297 G N 1.635 110.435 108.800 -0.000 0.000 2.651 297 G HA2 -0.358 3.602 3.960 0.000 0.000 0.315 297 G HA3 -0.358 3.602 3.960 0.000 0.000 0.315 297 G C 0.701 175.635 174.900 0.056 0.000 1.258 297 G CA 0.875 45.995 45.100 0.033 0.000 1.002 297 G HN 0.753 nan 8.290 nan 0.000 0.551 298 E N 0.898 121.164 120.200 0.109 0.000 2.489 298 E HA 0.274 4.625 4.350 0.000 0.000 0.193 298 E C 0.972 177.704 176.600 0.219 0.000 1.057 298 E CA 0.334 56.771 56.400 0.062 0.000 0.866 298 E CB 0.221 29.802 29.700 -0.197 0.000 0.916 298 E HN 0.269 nan 8.360 nan 0.000 0.500 299 S N 0.870 116.741 115.700 0.286 0.000 2.614 299 S HA 0.175 4.645 4.470 0.000 0.000 0.265 299 S C 0.303 175.027 174.600 0.208 0.000 1.303 299 S CA -0.569 57.804 58.200 0.289 0.000 1.000 299 S CB 1.363 64.760 63.200 0.328 0.000 0.935 299 S HN 0.019 nan 8.310 nan 0.000 0.551 300 S N 1.380 117.189 115.700 0.181 0.000 2.568 300 S HA 0.389 4.859 4.470 0.000 0.000 0.282 300 S C 0.189 174.880 174.600 0.152 0.000 1.338 300 S CA -0.453 57.825 58.200 0.130 0.000 1.045 300 S CB 0.628 63.884 63.200 0.094 0.000 0.873 300 S HN 0.818 nan 8.310 nan 0.000 0.516 301 A N 3.963 126.864 122.820 0.134 0.000 3.159 301 A HA 0.468 4.788 4.320 0.000 0.000 0.330 301 A C -2.430 175.265 177.584 0.185 0.000 1.032 301 A CA -1.338 50.817 52.037 0.196 0.000 0.841 301 A CB 0.023 19.088 19.000 0.109 0.000 1.093 301 A HN 0.573 nan 8.150 nan 0.000 0.478 302 P HA 0.188 nan 4.420 nan 0.000 0.269 302 P C -2.158 175.272 177.300 0.216 0.000 1.215 302 P CA -0.817 62.357 63.100 0.124 0.000 0.780 302 P CB 0.974 32.691 31.700 0.028 0.000 0.898 303 P HA 0.021 nan 4.420 nan 0.000 0.231 303 P C -0.037 177.344 177.300 0.135 0.000 1.168 303 P CA 0.738 63.909 63.100 0.118 0.000 0.779 303 P CB 0.363 32.101 31.700 0.063 0.000 0.844 304 E N 0.013 120.293 120.200 0.134 0.000 2.366 304 E HA 0.092 4.442 4.350 0.000 0.000 0.266 304 E C 1.400 178.099 176.600 0.165 0.000 1.015 304 E CA -0.042 56.417 56.400 0.099 0.000 0.906 304 E CB 0.157 29.881 29.700 0.040 0.000 0.979 304 E HN 0.064 nan 8.360 nan 0.000 0.443 305 I N 2.388 123.020 120.570 0.102 0.000 2.145 305 I HA -0.371 3.799 4.170 0.000 0.000 0.244 305 I C 1.453 177.635 176.117 0.109 0.000 1.075 305 I CA 1.434 62.792 61.300 0.097 0.000 1.332 305 I CB -0.087 37.935 38.000 0.037 0.000 1.033 305 I HN 0.531 nan 8.210 nan 0.000 0.410 306 E N 0.440 120.661 120.200 0.034 0.000 2.333 306 E HA -0.169 4.181 4.350 0.000 0.000 0.198 306 E C 1.815 178.351 176.600 -0.108 0.000 1.007 306 E CA 0.575 56.953 56.400 -0.037 0.000 0.845 306 E CB -0.192 29.478 29.700 -0.049 0.000 0.766 306 E HN 0.383 nan 8.360 nan 0.000 0.507 307 E N -0.562 119.567 120.200 -0.118 0.000 2.478 307 E HA -0.086 4.264 4.350 0.000 0.000 0.198 307 E C 0.193 176.393 176.600 -0.666 0.000 1.046 307 E CA 0.599 56.773 56.400 -0.377 0.000 0.870 307 E CB 0.139 29.568 29.700 -0.451 0.000 0.818 307 E HN 0.492 nan 8.360 nan 0.000 0.527 308 Y N -0.512 119.611 120.300 -0.295 0.000 2.706 308 Y HA 0.117 4.667 4.550 0.000 0.000 0.255 308 Y C 0.794 176.383 175.900 -0.519 0.000 1.163 308 Y CA -0.968 56.821 58.100 -0.517 0.000 1.174 308 Y CB -0.202 37.932 38.460 -0.545 0.000 1.200 308 Y HN -0.011 nan 8.280 nan 0.000 0.544 309 C N -1.074 118.068 119.300 -0.265 0.000 2.605 309 C HA 0.250 4.710 4.460 0.000 0.000 0.404 309 C C 2.074 176.875 174.990 -0.314 0.000 1.284 309 C CA -0.820 58.055 59.018 -0.239 0.000 2.199 309 C CB 0.556 28.177 27.740 -0.199 0.000 2.647 309 C HN 0.622 nan 8.230 nan 0.000 0.604 310 M N 1.181 120.659 119.600 -0.205 0.000 2.149 310 M HA -0.103 4.377 4.480 0.000 0.000 0.261 310 M C 2.217 178.249 176.300 -0.446 0.000 1.064 310 M CA 1.908 57.133 55.300 -0.125 0.000 1.102 310 M CB -1.225 31.468 32.600 0.154 0.000 1.369 310 M HN 0.982 nan 8.290 nan 0.000 0.408 311 E N -1.136 118.515 120.200 -0.915 0.000 2.077 311 E HA -0.173 4.177 4.350 0.000 0.000 0.193 311 E C 1.781 177.897 176.600 -0.806 0.000 0.989 311 E CA 1.616 57.034 56.400 -1.637 0.000 0.800 311 E CB 0.010 28.688 29.700 -1.702 0.000 0.746 311 E HN 0.370 nan 8.360 nan 0.000 0.452 312 V N 1.022 120.611 119.914 -0.543 0.000 2.379 312 V HA -0.225 3.895 4.120 0.000 0.000 0.245 312 V C 2.383 178.288 176.094 -0.314 0.000 1.044 312 V CA 1.282 63.355 62.300 -0.379 0.000 1.036 312 V CB -0.333 31.287 31.823 -0.337 0.000 0.664 312 V HN 0.313 nan 8.190 nan 0.000 0.453 313 L N -0.914 120.112 121.223 -0.329 0.000 2.046 313 L HA -0.217 4.123 4.340 0.000 0.000 0.208 313 L C 2.618 179.417 176.870 -0.119 0.000 1.077 313 L CA 1.510 56.203 54.840 -0.244 0.000 0.747 313 L CB -0.761 41.098 42.059 -0.334 0.000 0.896 313 L HN 0.374 nan 8.230 nan 0.000 0.432 314 C N -0.103 119.139 119.300 -0.096 0.000 2.446 314 C HA -0.138 4.322 4.460 0.000 0.000 0.277 314 C C 2.807 177.704 174.990 -0.154 0.000 1.275 314 C CA 0.669 59.689 59.018 0.002 0.000 1.727 314 C CB -0.637 27.282 27.740 0.298 0.000 2.010 314 C HN 0.429 nan 8.230 nan 0.000 0.486 315 K N 0.681 120.966 120.400 -0.191 0.000 2.097 315 K HA -0.158 4.162 4.320 0.000 0.000 0.206 315 K C 1.907 178.411 176.600 -0.159 0.000 1.049 315 K CA 1.349 57.505 56.287 -0.218 0.000 0.933 315 K CB -0.197 32.211 32.500 -0.153 0.000 0.717 315 K HN 0.587 nan 8.250 nan 0.000 0.442 316 E N 0.153 120.282 120.200 -0.119 0.000 2.085 316 E HA -0.176 4.174 4.350 0.000 0.000 0.194 316 E C 1.953 178.560 176.600 0.012 0.000 0.994 316 E CA 1.096 57.464 56.400 -0.053 0.000 0.801 316 E CB 0.018 29.678 29.700 -0.066 0.000 0.743 316 E HN 0.197 nan 8.360 nan 0.000 0.453 317 M N 0.255 119.854 119.600 -0.001 0.000 2.296 317 M HA -0.104 4.376 4.480 0.000 0.000 0.265 317 M C 2.309 178.682 176.300 0.122 0.000 1.064 317 M CA 0.923 56.280 55.300 0.095 0.000 1.109 317 M CB -0.545 32.116 32.600 0.101 0.000 1.396 317 M HN 0.038 nan 8.290 nan 0.000 0.430 318 V N -0.058 119.812 119.914 -0.073 0.000 2.379 318 V HA -0.211 3.909 4.120 0.000 0.000 0.245 318 V C 2.309 178.398 176.094 -0.007 0.000 1.044 318 V CA 1.970 64.204 62.300 -0.111 0.000 1.036 318 V CB -1.073 30.523 31.823 -0.380 0.000 0.664 318 V HN 0.436 nan 8.190 nan 0.000 0.453 319 T N 0.247 114.801 114.554 0.001 0.000 2.788 319 T HA -0.200 4.150 4.350 0.000 0.000 0.268 319 T C 1.665 176.415 174.700 0.084 0.000 1.044 319 T CA 1.815 63.934 62.100 0.032 0.000 1.139 319 T CB -0.410 68.474 68.868 0.025 0.000 0.867 319 T HN 0.436 nan 8.240 nan 0.000 0.454 320 F N 2.005 121.939 119.950 -0.026 0.000 2.069 320 F HA -0.092 4.435 4.527 0.000 0.000 0.298 320 F C 1.948 177.715 175.800 -0.055 0.000 1.113 320 F CA 1.194 59.173 58.000 -0.036 0.000 1.214 320 F CB -0.608 38.369 39.000 -0.037 0.000 0.978 320 F HN 0.044 nan 8.300 nan 0.000 0.474 321 L N -0.059 121.168 121.223 0.007 0.000 2.012 321 L HA -0.277 4.063 4.340 0.000 0.000 0.210 321 L C 2.293 179.094 176.870 -0.115 0.000 1.073 321 L CA 1.673 56.459 54.840 -0.090 0.000 0.748 321 L CB -1.033 41.071 42.059 0.075 0.000 0.891 321 L HN 0.143 nan 8.230 nan 0.000 0.431 322 D N 0.235 120.603 120.400 -0.053 0.000 2.116 322 D HA -0.183 4.457 4.640 0.000 0.000 0.193 322 D C 2.204 178.461 176.300 -0.072 0.000 0.998 322 D CA 1.264 55.237 54.000 -0.044 0.000 0.836 322 D CB -0.143 40.647 40.800 -0.016 0.000 0.951 322 D HN 0.275 nan 8.370 nan 0.000 0.449 323 K N 0.219 120.563 120.400 -0.094 0.000 2.148 323 K HA -0.006 4.314 4.320 0.000 0.000 0.204 323 K C 2.280 178.800 176.600 -0.133 0.000 1.050 323 K CA 0.244 56.479 56.287 -0.087 0.000 0.942 323 K CB -0.179 32.287 32.500 -0.056 0.000 0.724 323 K HN 0.231 nan 8.250 nan 0.000 0.446 324 L N 0.209 121.283 121.223 -0.249 0.000 2.478 324 L HA 0.008 4.348 4.340 0.000 0.000 0.223 324 L C 0.877 177.651 176.870 -0.160 0.000 1.140 324 L CA 0.474 55.159 54.840 -0.259 0.000 0.842 324 L CB -0.264 41.504 42.059 -0.485 0.000 0.953 324 L HN 0.401 nan 8.230 nan 0.000 0.452 325 G N 0.772 109.499 108.800 -0.122 0.000 2.198 325 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 325 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 325 G C -0.037 174.820 174.900 -0.071 0.000 1.042 325 G CA -0.199 44.856 45.100 -0.075 0.000 0.791 325 G HN 0.230 nan 8.290 nan 0.000 0.502 326 L N 1.184 122.355 121.223 -0.086 0.000 2.280 326 L HA 0.383 4.724 4.340 0.000 0.000 0.287 326 L C 1.870 178.729 176.870 -0.018 0.000 1.023 326 L CA -0.175 54.626 54.840 -0.064 0.000 0.819 326 L CB 1.483 43.481 42.059 -0.102 0.000 1.212 326 L HN 0.322 nan 8.230 nan 0.000 0.420 327 S N 2.182 117.881 115.700 -0.002 0.000 2.368 327 S HA -0.049 4.421 4.470 0.000 0.000 0.224 327 S C 0.645 175.277 174.600 0.053 0.000 1.029 327 S CA 0.553 58.767 58.200 0.023 0.000 0.988 327 S CB 0.031 63.242 63.200 0.019 0.000 0.838 327 S HN 0.719 nan 8.310 nan 0.000 0.462 328 Q N -0.328 119.503 119.800 0.052 0.000 2.456 328 Q HA 0.793 5.133 4.340 0.000 0.000 0.284 328 Q C -1.468 174.577 176.000 0.074 0.000 1.061 328 Q CA -0.754 55.106 55.803 0.095 0.000 0.799 328 Q CB 2.474 31.259 28.738 0.079 0.000 1.445 328 Q HN 0.425 nan 8.270 nan 0.000 0.411 329 A N 0.731 123.632 122.820 0.135 0.000 2.556 329 A HA 0.694 5.014 4.320 0.000 0.000 0.294 329 A C -1.039 176.571 177.584 0.043 0.000 1.091 329 A CA -0.543 51.479 52.037 -0.025 0.000 0.704 329 A CB 1.560 20.389 19.000 -0.285 0.000 1.300 329 A HN 0.382 nan 8.150 nan 0.000 0.406 330 V N 1.165 121.043 119.914 -0.060 0.000 2.555 330 V HA 0.317 4.437 4.120 0.000 0.000 0.286 330 V C -0.857 175.180 176.094 -0.095 0.000 1.044 330 V CA 0.478 62.789 62.300 0.019 0.000 1.026 330 V CB 0.304 32.100 31.823 -0.044 0.000 0.981 330 V HN 0.603 nan 8.190 nan 0.000 0.480 331 F N 5.289 125.247 119.950 0.014 0.000 2.444 331 F HA 0.625 5.152 4.527 0.000 0.000 0.342 331 F C 0.172 175.923 175.800 -0.081 0.000 1.121 331 F CA -0.472 57.505 58.000 -0.038 0.000 0.997 331 F CB 1.401 40.389 39.000 -0.021 0.000 1.130 331 F HN 0.224 nan 8.300 nan 0.000 0.454 332 I N 3.005 123.555 120.570 -0.032 0.000 2.447 332 I HA 0.614 4.784 4.170 0.000 0.000 0.287 332 I C 0.101 176.195 176.117 -0.038 0.000 1.023 332 I CA -0.494 60.747 61.300 -0.098 0.000 1.083 332 I CB 1.787 39.674 38.000 -0.188 0.000 1.245 332 I HN 0.671 nan 8.210 nan 0.000 0.434 333 G N 4.088 112.933 108.800 0.074 0.000 2.533 333 G HA2 0.515 4.475 3.960 0.000 0.000 0.304 333 G HA3 0.515 4.475 3.960 0.000 0.000 0.304 333 G C -1.862 173.257 174.900 0.364 0.000 1.263 333 G CA -0.330 44.924 45.100 0.258 0.000 0.964 333 G HN 0.660 nan 8.290 nan 0.000 0.479 334 H N 0.416 119.671 119.070 0.307 0.000 2.771 334 H HA 0.430 4.987 4.556 0.000 0.000 0.361 334 H C 0.194 175.596 175.328 0.125 0.000 1.108 334 H CA 0.460 56.589 56.048 0.134 0.000 1.201 334 H CB 2.463 32.209 29.762 -0.028 0.000 1.681 334 H HN 0.788 nan 8.280 nan 0.000 0.534 335 D N 2.439 122.525 120.400 -0.524 0.000 3.685 335 D HA -0.336 4.304 4.640 0.000 0.000 0.152 335 D C 0.781 177.045 176.300 -0.060 0.000 0.966 335 D CA 2.420 56.209 54.000 -0.350 0.000 1.085 335 D CB -1.165 39.413 40.800 -0.371 0.000 0.521 335 D HN 0.664 nan 8.370 nan 0.000 0.543 336 W N 0.187 121.529 121.300 0.070 0.000 2.350 336 W HA 0.052 4.712 4.660 0.000 0.000 0.289 336 W C 2.524 179.160 176.519 0.196 0.000 1.215 336 W CA 1.165 58.591 57.345 0.135 0.000 1.236 336 W CB -0.619 28.850 29.460 0.014 0.000 1.130 336 W HN 0.426 nan 8.180 nan 0.000 0.541 337 G N -0.241 108.738 108.800 0.299 0.000 2.422 337 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 337 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 337 G C 1.710 176.771 174.900 0.267 0.000 1.140 337 G CA 0.994 46.265 45.100 0.285 0.000 0.775 337 G HN 0.393 nan 8.290 nan 0.000 0.545 338 G N 0.728 109.645 108.800 0.195 0.000 2.421 338 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 338 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 338 G C 1.728 176.727 174.900 0.165 0.000 1.171 338 G CA 1.356 46.509 45.100 0.088 0.000 0.775 338 G HN 0.349 nan 8.290 nan 0.000 0.543 339 M N 0.464 120.260 119.600 0.328 0.000 2.080 339 M HA 0.024 4.504 4.480 0.000 0.000 0.260 339 M C 2.202 178.842 176.300 0.567 0.000 1.068 339 M CA 0.969 56.565 55.300 0.492 0.000 1.109 339 M CB -0.533 32.373 32.600 0.509 0.000 1.342 339 M HN 0.185 nan 8.290 nan 0.000 0.405 340 L N 0.123 121.690 121.223 0.572 0.000 2.012 340 L HA -0.128 4.212 4.340 0.000 0.000 0.210 340 L C 2.423 179.487 176.870 0.324 0.000 1.073 340 L CA 2.523 57.680 54.840 0.529 0.000 0.748 340 L CB -1.473 40.908 42.059 0.536 0.000 0.891 340 L HN 0.411 nan 8.230 nan 0.000 0.431 341 V N -3.491 116.515 119.914 0.154 0.000 2.515 341 V HA -0.247 3.873 4.120 0.000 0.000 0.250 341 V C 2.300 178.324 176.094 -0.115 0.000 1.058 341 V CA 1.365 63.645 62.300 -0.034 0.000 1.064 341 V CB -1.408 30.377 31.823 -0.063 0.000 0.675 341 V HN 0.482 nan 8.190 nan 0.000 0.461 342 W N -0.398 120.887 121.300 -0.024 0.000 2.335 342 W HA -0.106 4.555 4.660 0.000 0.000 0.311 342 W C 2.537 178.816 176.519 -0.400 0.000 1.213 342 W CA 1.412 58.577 57.345 -0.300 0.000 1.274 342 W CB -0.594 28.660 29.460 -0.344 0.000 1.148 342 W HN 0.234 nan 8.180 nan 0.000 0.498 343 Y N -0.739 119.747 120.300 0.310 0.000 2.293 343 Y HA -0.270 4.280 4.550 0.000 0.000 0.291 343 Y C 2.606 178.694 175.900 0.313 0.000 1.137 343 Y CA 0.664 58.953 58.100 0.316 0.000 1.202 343 Y CB -0.508 38.287 38.460 0.559 0.000 0.990 343 Y HN -0.144 nan 8.280 nan 0.000 0.537 344 M N -0.425 119.370 119.600 0.324 0.000 2.086 344 M HA -0.203 4.277 4.480 0.000 0.000 0.261 344 M C 2.486 178.850 176.300 0.107 0.000 1.067 344 M CA 1.698 57.100 55.300 0.169 0.000 1.116 344 M CB -1.461 30.961 32.600 -0.297 0.000 1.348 344 M HN 0.319 nan 8.290 nan 0.000 0.407 345 A N -0.151 122.676 122.820 0.012 0.000 1.969 345 A HA -0.094 4.226 4.320 0.000 0.000 0.218 345 A C 2.280 179.840 177.584 -0.041 0.000 1.169 345 A CA 0.983 53.025 52.037 0.009 0.000 0.635 345 A CB -0.702 18.322 19.000 0.038 0.000 0.810 345 A HN 0.452 nan 8.150 nan 0.000 0.445 346 L N -1.996 119.145 121.223 -0.137 0.000 2.023 346 L HA -0.013 4.327 4.340 0.000 0.000 0.205 346 L C 2.088 178.720 176.870 -0.396 0.000 1.073 346 L CA 1.844 56.480 54.840 -0.340 0.000 0.745 346 L CB -0.332 41.414 42.059 -0.522 0.000 0.900 346 L HN 0.479 nan 8.230 nan 0.000 0.435 347 F N -2.035 117.834 119.950 -0.135 0.000 2.714 347 F HA 0.001 4.529 4.527 0.000 0.000 0.294 347 F C 0.345 175.778 175.800 -0.613 0.000 1.120 347 F CA 0.012 57.793 58.000 -0.365 0.000 1.398 347 F CB 0.378 39.128 39.000 -0.416 0.000 1.120 347 F HN 0.010 nan 8.300 nan 0.000 0.589 348 Y N -0.182 120.229 120.300 0.186 0.000 2.517 348 Y HA 0.268 4.818 4.550 0.000 0.000 0.330 348 Y C -1.879 174.054 175.900 0.054 0.000 0.917 348 Y CA -2.308 55.862 58.100 0.117 0.000 1.131 348 Y CB -0.333 38.190 38.460 0.106 0.000 1.175 348 Y HN -0.138 nan 8.280 nan 0.000 0.620 349 P HA -0.219 nan 4.420 nan 0.000 0.220 349 P C 1.298 178.657 177.300 0.098 0.000 1.148 349 P CA 1.590 64.739 63.100 0.081 0.000 0.803 349 P CB 0.426 32.148 31.700 0.036 0.000 0.782 350 E N 0.555 120.820 120.200 0.109 0.000 2.265 350 E HA -0.179 4.171 4.350 0.000 0.000 0.196 350 E C 1.404 178.075 176.600 0.120 0.000 0.996 350 E CA 1.044 57.505 56.400 0.102 0.000 0.832 350 E CB -0.533 29.226 29.700 0.099 0.000 0.756 350 E HN 0.160 nan 8.360 nan 0.000 0.491 351 R N 0.612 121.206 120.500 0.157 0.000 2.312 351 R HA 0.251 4.591 4.340 0.000 0.000 0.205 351 R C 0.167 176.595 176.300 0.214 0.000 0.904 351 R CA 0.022 56.222 56.100 0.166 0.000 1.052 351 R CB 0.428 30.825 30.300 0.161 0.000 1.014 351 R HN 0.016 nan 8.270 nan 0.000 0.503 352 V N 2.141 122.161 119.914 0.178 0.000 2.313 352 V HA 0.228 4.348 4.120 0.000 0.000 0.278 352 V C 1.232 177.430 176.094 0.174 0.000 1.017 352 V CA -0.652 61.784 62.300 0.227 0.000 0.823 352 V CB 1.675 33.574 31.823 0.127 0.000 1.010 352 V HN -0.024 nan 8.190 nan 0.000 0.443 353 R N 4.293 124.893 120.500 0.167 0.000 2.081 353 R HA 0.174 4.514 4.340 0.000 0.000 0.235 353 R C 0.532 176.879 176.300 0.079 0.000 1.131 353 R CA 1.661 57.812 56.100 0.086 0.000 0.960 353 R CB 0.053 30.379 30.300 0.044 0.000 0.856 353 R HN 0.868 nan 8.270 nan 0.000 0.436 354 A N -1.661 121.245 122.820 0.142 0.000 2.597 354 A HA 0.567 4.887 4.320 0.000 0.000 0.292 354 A C -1.783 176.023 177.584 0.371 0.000 1.057 354 A CA -0.317 51.851 52.037 0.218 0.000 0.674 354 A CB 1.424 20.427 19.000 0.005 0.000 1.278 354 A HN 0.064 nan 8.150 nan 0.000 0.416 355 V N 0.323 120.501 119.914 0.440 0.000 2.709 355 V HA 0.887 5.007 4.120 0.000 0.000 0.308 355 V C -0.434 175.574 176.094 -0.144 0.000 1.062 355 V CA 0.320 62.706 62.300 0.143 0.000 0.901 355 V CB 1.595 33.391 31.823 -0.046 0.000 1.003 355 V HN 2.307 nan 8.190 nan 0.000 0.425 356 A N 4.253 126.851 122.820 -0.370 0.000 2.422 356 A HA 0.881 5.201 4.320 0.000 0.000 0.302 356 A C -0.754 176.550 177.584 -0.466 0.000 1.041 356 A CA -0.291 51.381 52.037 -0.608 0.000 0.708 356 A CB 2.138 20.651 19.000 -0.813 0.000 1.257 356 A HN 1.203 nan 8.150 nan 0.000 0.414 357 S N 1.861 117.325 115.700 -0.393 0.000 2.521 357 S HA 0.685 5.155 4.470 0.000 0.000 0.295 357 S C -0.969 173.636 174.600 0.007 0.000 1.098 357 S CA -0.551 57.528 58.200 -0.201 0.000 0.999 357 S CB 0.494 63.566 63.200 -0.213 0.000 1.034 357 S HN 0.620 nan 8.310 nan 0.000 0.483 358 L N 5.160 126.441 121.223 0.097 0.000 2.257 358 L HA 0.470 4.810 4.340 0.000 0.000 0.290 358 L C 0.534 177.492 176.870 0.146 0.000 1.044 358 L CA -0.487 54.434 54.840 0.135 0.000 0.810 358 L CB 0.419 42.588 42.059 0.183 0.000 1.193 358 L HN 0.917 nan 8.230 nan 0.000 0.425 359 N N -0.078 118.682 118.700 0.100 0.000 2.366 359 N HA -0.184 4.556 4.740 0.000 0.000 0.211 359 N C 0.224 175.798 175.510 0.107 0.000 1.174 359 N CA 2.064 55.156 53.050 0.069 0.000 2.731 359 N CB -1.191 37.293 38.487 -0.005 0.000 0.831 359 N HN 0.623 nan 8.380 nan 0.000 0.452 360 T N 3.619 118.256 114.554 0.139 0.000 2.737 360 T HA 0.410 4.760 4.350 0.000 0.000 0.296 360 T C -2.378 172.548 174.700 0.377 0.000 0.922 360 T CA -0.824 61.394 62.100 0.197 0.000 1.079 360 T CB 1.817 70.792 68.868 0.178 0.000 0.892 360 T HN 0.142 nan 8.240 nan 0.000 0.514 361 P HA 0.372 nan 4.420 nan 0.000 0.278 361 P C -0.967 176.297 177.300 -0.061 0.000 1.266 361 P CA -0.798 62.380 63.100 0.130 0.000 0.807 361 P CB 0.732 32.466 31.700 0.056 0.000 1.094 362 F N 1.634 121.198 119.950 -0.644 0.000 2.402 362 F HA 0.528 5.055 4.527 0.000 0.000 0.355 362 F C -0.770 174.806 175.800 -0.373 0.000 1.123 362 F CA -1.088 56.443 58.000 -0.783 0.000 1.021 362 F CB 0.195 38.312 39.000 -1.472 0.000 1.160 362 F HN 0.043 nan 8.300 nan 0.000 0.451 363 I N 7.890 127.910 120.570 -0.916 0.000 2.410 363 I HA 0.365 4.535 4.170 0.000 0.000 0.286 363 I C -2.264 173.082 176.117 -1.285 0.000 1.009 363 I CA -2.117 58.563 61.300 -1.033 0.000 1.111 363 I CB 1.350 39.059 38.000 -0.486 0.000 1.262 363 I HN 0.435 nan 8.210 nan 0.000 0.443 364 P HA 0.011 nan 4.420 nan 0.000 0.266 364 P C -0.154 176.849 177.300 -0.494 0.000 1.186 364 P CA -0.143 62.355 63.100 -1.003 0.000 0.767 364 P CB 0.499 31.660 31.700 -0.898 0.000 0.820 365 A N 2.604 125.309 122.820 -0.190 0.000 2.540 365 A HA 0.066 4.386 4.320 0.000 0.000 0.239 365 A C 0.574 178.192 177.584 0.056 0.000 1.061 365 A CA 0.055 52.127 52.037 0.059 0.000 0.758 365 A CB -0.572 18.552 19.000 0.207 0.000 0.991 365 A HN 0.589 nan 8.150 nan 0.000 0.502 366 N N 2.764 121.553 118.700 0.149 0.000 2.420 366 N HA 0.361 5.101 4.740 0.000 0.000 0.249 366 N C -2.070 173.672 175.510 0.387 0.000 1.033 366 N CA -2.228 50.903 53.050 0.135 0.000 0.944 366 N CB 1.141 39.639 38.487 0.018 0.000 1.113 366 N HN 0.187 nan 8.380 nan 0.000 0.502 367 P HA -0.028 nan 4.420 nan 0.000 0.225 367 P C 0.451 177.966 177.300 0.359 0.000 1.148 367 P CA 0.827 64.080 63.100 0.255 0.000 0.779 367 P CB 0.411 32.149 31.700 0.063 0.000 0.780 368 N N -0.836 118.013 118.700 0.247 0.000 2.176 368 N HA 0.015 4.755 4.740 0.000 0.000 0.187 368 N C 0.884 176.478 175.510 0.141 0.000 1.043 368 N CA 0.487 53.640 53.050 0.173 0.000 0.851 368 N CB -0.493 38.040 38.487 0.078 0.000 1.018 368 N HN 0.186 nan 8.380 nan 0.000 0.436 369 M N 2.263 121.873 119.600 0.017 0.000 2.200 369 M HA 0.071 4.551 4.480 0.000 0.000 0.355 369 M C 0.167 176.129 176.300 -0.564 0.000 1.283 369 M CA -0.283 54.915 55.300 -0.171 0.000 1.124 369 M CB 0.717 33.226 32.600 -0.152 0.000 1.625 369 M HN 0.122 nan 8.290 nan 0.000 0.463 370 S N 5.747 121.015 115.700 -0.721 0.000 2.600 370 S HA 0.359 4.829 4.470 0.000 0.000 0.265 370 S C -1.928 172.175 174.600 -0.828 0.000 1.325 370 S CA -1.096 56.352 58.200 -1.253 0.000 1.002 370 S CB 0.246 63.060 63.200 -0.643 0.000 0.921 370 S HN 0.650 nan 8.310 nan 0.000 0.554 371 P HA -0.057 nan 4.420 nan 0.000 0.218 371 P C 1.374 178.530 177.300 -0.239 0.000 1.149 371 P CA 0.823 63.693 63.100 -0.383 0.000 0.817 371 P CB -0.163 31.414 31.700 -0.207 0.000 0.785 372 L N 0.001 121.101 121.223 -0.206 0.000 2.046 372 L HA -0.138 4.202 4.340 0.000 0.000 0.208 372 L C 2.806 179.604 176.870 -0.120 0.000 1.077 372 L CA 1.686 56.452 54.840 -0.123 0.000 0.747 372 L CB -1.350 40.659 42.059 -0.083 0.000 0.896 372 L HN -0.037 nan 8.230 nan 0.000 0.432 373 E N -0.377 119.726 120.200 -0.161 0.000 2.150 373 E HA -0.151 4.199 4.350 0.000 0.000 0.193 373 E C 2.231 178.765 176.600 -0.110 0.000 0.985 373 E CA 1.294 57.619 56.400 -0.125 0.000 0.814 373 E CB -0.004 29.610 29.700 -0.142 0.000 0.752 373 E HN 0.277 nan 8.360 nan 0.000 0.466 374 S N -0.426 115.185 115.700 -0.148 0.000 2.406 374 S HA -0.001 4.470 4.470 0.000 0.000 0.228 374 S C 1.791 176.359 174.600 -0.053 0.000 1.020 374 S CA 0.837 58.971 58.200 -0.111 0.000 0.965 374 S CB -0.189 62.914 63.200 -0.161 0.000 0.798 374 S HN 0.300 nan 8.310 nan 0.000 0.488 375 I N 1.208 121.735 120.570 -0.071 0.000 2.394 375 I HA -0.123 4.047 4.170 0.000 0.000 0.251 375 I C 2.537 178.668 176.117 0.022 0.000 1.136 375 I CA 0.962 62.255 61.300 -0.011 0.000 1.425 375 I CB -0.156 37.809 38.000 -0.059 0.000 1.079 375 I HN 0.120 nan 8.210 nan 0.000 0.425 376 K N 1.303 121.695 120.400 -0.013 0.000 2.217 376 K HA -0.083 4.237 4.320 0.000 0.000 0.202 376 K C 2.038 178.640 176.600 0.004 0.000 1.051 376 K CA 1.274 57.557 56.287 -0.008 0.000 0.952 376 K CB 0.048 32.533 32.500 -0.024 0.000 0.736 376 K HN 0.309 nan 8.250 nan 0.000 0.453 377 A N 1.127 123.951 122.820 0.007 0.000 1.840 377 A HA -0.098 4.222 4.320 0.000 0.000 0.214 377 A C 1.076 178.683 177.584 0.038 0.000 1.198 377 A CA 0.865 52.911 52.037 0.015 0.000 0.608 377 A CB -0.477 18.527 19.000 0.006 0.000 0.839 377 A HN 0.416 nan 8.150 nan 0.000 0.443 378 N N 0.747 119.495 118.700 0.081 0.000 2.406 378 N HA 0.267 5.007 4.740 0.000 0.000 0.251 378 N C -2.047 173.511 175.510 0.081 0.000 1.069 378 N CA -1.576 51.532 53.050 0.097 0.000 0.947 378 N CB 1.292 39.891 38.487 0.187 0.000 1.111 378 N HN 0.120 nan 8.380 nan 0.000 0.497 379 P HA -0.071 nan 4.420 nan 0.000 0.242 379 P C 0.952 178.239 177.300 -0.021 0.000 1.197 379 P CA 0.403 63.513 63.100 0.016 0.000 0.765 379 P CB 0.377 32.088 31.700 0.018 0.000 0.936 380 V N -1.199 118.637 119.914 -0.129 0.000 3.217 380 V HA -0.025 4.095 4.120 0.000 0.000 0.264 380 V C 0.894 176.811 176.094 -0.295 0.000 1.135 380 V CA 1.013 63.137 62.300 -0.293 0.000 1.142 380 V CB -1.091 30.465 31.823 -0.446 0.000 0.754 380 V HN -0.108 nan 8.190 nan 0.000 0.484 381 F N -0.039 119.924 119.950 0.022 0.000 2.750 381 F HA 0.283 4.810 4.527 0.000 0.000 0.297 381 F C 1.473 177.075 175.800 -0.330 0.000 1.138 381 F CA -0.229 57.681 58.000 -0.150 0.000 1.346 381 F CB -0.159 38.742 39.000 -0.165 0.000 0.965 381 F HN 0.165 nan 8.300 nan 0.000 0.514 382 D N 0.205 120.589 120.400 -0.027 0.000 2.144 382 D HA -0.252 4.388 4.640 0.000 0.000 0.200 382 D C 2.303 178.509 176.300 -0.158 0.000 0.978 382 D CA 1.615 55.575 54.000 -0.067 0.000 0.833 382 D CB -0.164 40.626 40.800 -0.016 0.000 0.961 382 D HN 0.496 nan 8.370 nan 0.000 0.470 383 Y N 0.122 120.298 120.300 -0.207 0.000 2.241 383 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 383 Y C 2.134 177.642 175.900 -0.654 0.000 1.166 383 Y CA 1.343 59.182 58.100 -0.434 0.000 1.203 383 Y CB -0.949 37.190 38.460 -0.535 0.000 0.977 383 Y HN 0.030 nan 8.280 nan 0.000 0.529 384 Q N 0.702 119.774 119.800 -1.213 0.000 2.084 384 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 384 Q C 2.346 178.167 176.000 -0.299 0.000 0.978 384 Q CA 1.867 57.208 55.803 -0.772 0.000 0.844 384 Q CB -0.210 28.210 28.738 -0.531 0.000 0.898 384 Q HN 0.612 nan 8.270 nan 0.000 0.426 385 L N -0.583 120.517 121.223 -0.205 0.000 2.046 385 L HA -0.220 4.120 4.340 0.000 0.000 0.208 385 L C 2.420 179.287 176.870 -0.006 0.000 1.077 385 L CA 1.297 56.097 54.840 -0.066 0.000 0.747 385 L CB -0.630 41.407 42.059 -0.037 0.000 0.896 385 L HN 0.275 nan 8.230 nan 0.000 0.432 386 Y N 0.104 120.317 120.300 -0.146 0.000 2.274 386 Y HA -0.244 4.306 4.550 0.000 0.000 0.290 386 Y C 2.139 178.096 175.900 0.094 0.000 1.145 386 Y CA 1.202 59.266 58.100 -0.060 0.000 1.203 386 Y CB -0.201 38.194 38.460 -0.107 0.000 0.984 386 Y HN 0.012 nan 8.280 nan 0.000 0.533 387 F N 0.506 120.312 119.950 -0.241 0.000 2.699 387 F HA -0.101 4.427 4.527 0.000 0.000 0.298 387 F C 2.072 177.738 175.800 -0.224 0.000 1.154 387 F CA 0.389 58.186 58.000 -0.338 0.000 1.457 387 F CB -0.688 38.023 39.000 -0.482 0.000 1.106 387 F HN 0.228 nan 8.300 nan 0.000 0.585 388 Q N 0.282 120.095 119.800 0.022 0.000 2.062 388 Q HA -0.119 4.221 4.340 0.000 0.000 0.196 388 Q C 0.762 176.754 176.000 -0.014 0.000 0.967 388 Q CA 0.642 56.457 55.803 0.019 0.000 0.832 388 Q CB -0.503 28.247 28.738 0.020 0.000 0.899 388 Q HN 0.277 nan 8.270 nan 0.000 0.442 389 E N 2.429 122.602 120.200 -0.045 0.000 2.265 389 E HA 0.104 4.454 4.350 0.000 0.000 0.272 389 E C -2.404 174.160 176.600 -0.061 0.000 1.067 389 E CA -2.039 54.335 56.400 -0.044 0.000 0.900 389 E CB 0.775 30.450 29.700 -0.041 0.000 1.017 389 E HN -0.076 nan 8.360 nan 0.000 0.431 390 P HA 0.148 nan 4.420 nan 0.000 0.268 390 P C 0.502 177.780 177.300 -0.037 0.000 1.204 390 P CA 0.799 63.877 63.100 -0.036 0.000 0.768 390 P CB 1.071 32.761 31.700 -0.015 0.000 0.842 391 G N 1.038 109.813 108.800 -0.041 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 0.939 175.808 174.900 -0.051 0.000 1.032 391 G CA 0.248 45.331 45.100 -0.029 0.000 0.623 391 G HN 0.370 nan 8.290 nan 0.000 0.506 392 V N 1.563 121.419 119.914 -0.096 0.000 2.239 392 V HA 0.196 4.316 4.120 0.000 0.000 0.242 392 V C 3.246 179.225 176.094 -0.190 0.000 1.038 392 V CA 3.033 65.254 62.300 -0.131 0.000 1.002 392 V CB -1.245 30.465 31.823 -0.189 0.000 0.641 392 V HN 0.982 nan 8.190 nan 0.000 0.449 393 A N -0.320 122.290 122.820 -0.351 0.000 1.972 393 A HA -0.215 4.105 4.320 0.000 0.000 0.219 393 A C 2.066 179.544 177.584 -0.177 0.000 1.169 393 A CA 1.858 53.706 52.037 -0.314 0.000 0.635 393 A CB -0.531 18.244 19.000 -0.375 0.000 0.810 393 A HN 0.597 nan 8.150 nan 0.000 0.446 394 E N 0.165 120.292 120.200 -0.121 0.000 2.033 394 E HA -0.163 4.187 4.350 0.000 0.000 0.199 394 E C 2.277 178.855 176.600 -0.037 0.000 1.011 394 E CA 1.709 58.090 56.400 -0.032 0.000 0.815 394 E CB -0.461 29.258 29.700 0.031 0.000 0.755 394 E HN 0.589 nan 8.360 nan 0.000 0.451 395 A N 0.657 123.465 122.820 -0.020 0.000 1.940 395 A HA -0.274 4.046 4.320 0.000 0.000 0.219 395 A C 2.144 179.729 177.584 0.002 0.000 1.176 395 A CA 1.796 53.835 52.037 0.004 0.000 0.631 395 A CB -0.465 18.542 19.000 0.013 0.000 0.814 395 A HN 0.289 nan 8.150 nan 0.000 0.446 396 E N -0.261 119.939 120.200 -0.000 0.000 2.072 396 E HA -0.092 4.258 4.350 0.000 0.000 0.190 396 E C 1.906 178.505 176.600 -0.002 0.000 0.982 396 E CA 0.877 57.301 56.400 0.039 0.000 0.803 396 E CB -0.138 29.622 29.700 0.100 0.000 0.755 396 E HN 0.643 nan 8.360 nan 0.000 0.453 397 L N 0.499 121.606 121.223 -0.194 0.000 2.156 397 L HA -0.101 4.239 4.340 0.000 0.000 0.208 397 L C 2.154 178.781 176.870 -0.405 0.000 1.095 397 L CA 1.012 55.550 54.840 -0.503 0.000 0.770 397 L CB -0.170 41.078 42.059 -1.352 0.000 0.914 397 L HN 0.078 nan 8.230 nan 0.000 0.439 398 E N -0.543 119.563 120.200 -0.157 0.000 2.299 398 E HA -0.192 4.159 4.350 0.000 0.000 0.193 398 E C 1.978 178.601 176.600 0.038 0.000 0.998 398 E CA 0.161 56.597 56.400 0.059 0.000 0.851 398 E CB 0.136 29.925 29.700 0.147 0.000 0.795 398 E HN 0.304 nan 8.360 nan 0.000 0.492 399 Q N 1.348 121.151 119.800 0.004 0.000 2.062 399 Q HA -0.173 4.167 4.340 0.000 0.000 0.209 399 Q C 0.294 176.293 176.000 -0.001 0.000 0.996 399 Q CA 1.393 57.202 55.803 0.010 0.000 0.859 399 Q CB 0.105 28.852 28.738 0.014 0.000 0.920 399 Q HN 0.012 nan 8.270 nan 0.000 0.415 400 N N -0.979 117.701 118.700 -0.034 0.000 2.640 400 N HA 0.110 4.850 4.740 0.000 0.000 0.262 400 N C -0.288 175.175 175.510 -0.078 0.000 1.174 400 N CA -0.058 52.963 53.050 -0.049 0.000 0.791 400 N CB 0.418 38.859 38.487 -0.077 0.000 1.279 400 N HN 0.234 nan 8.380 nan 0.000 0.535 401 L N 0.758 121.985 121.223 0.005 0.000 2.042 401 L HA -0.141 4.199 4.340 0.000 0.000 0.210 401 L C 2.208 179.120 176.870 0.070 0.000 1.076 401 L CA 1.325 56.207 54.840 0.070 0.000 0.749 401 L CB -0.375 41.827 42.059 0.237 0.000 0.893 401 L HN 0.509 nan 8.230 nan 0.000 0.432 402 S N -0.158 115.570 115.700 0.047 0.000 2.359 402 S HA -0.262 4.208 4.470 0.000 0.000 0.224 402 S C 2.218 176.762 174.600 -0.094 0.000 1.035 402 S CA 1.580 59.794 58.200 0.023 0.000 1.018 402 S CB -0.189 63.014 63.200 0.006 0.000 0.876 402 S HN 0.335 nan 8.310 nan 0.000 0.448 403 R N -0.166 120.228 120.500 -0.176 0.000 2.081 403 R HA -0.082 4.258 4.340 0.000 0.000 0.235 403 R C 2.262 178.240 176.300 -0.536 0.000 1.131 403 R CA 1.922 57.836 56.100 -0.310 0.000 0.960 403 R CB -0.893 29.222 30.300 -0.310 0.000 0.856 403 R HN 0.437 nan 8.270 nan 0.000 0.436 404 T N 0.692 114.900 114.554 -0.577 0.000 2.607 404 T HA -0.184 4.166 4.350 0.000 0.000 0.267 404 T C 1.452 175.684 174.700 -0.779 0.000 1.049 404 T CA 2.047 63.690 62.100 -0.762 0.000 1.162 404 T CB -0.371 68.076 68.868 -0.703 0.000 0.863 404 T HN 0.187 nan 8.240 nan 0.000 0.424 405 F N 1.280 120.924 119.950 -0.509 0.000 2.186 405 F HA 0.096 4.623 4.527 0.000 0.000 0.299 405 F C 2.384 177.792 175.800 -0.653 0.000 1.090 405 F CA 0.753 58.274 58.000 -0.799 0.000 1.307 405 F CB -0.369 38.207 39.000 -0.707 0.000 1.019 405 F HN 0.062 nan 8.300 nan 0.000 0.489 406 K N -0.211 120.044 120.400 -0.241 0.000 2.148 406 K HA -0.097 4.223 4.320 0.000 0.000 0.204 406 K C 2.165 178.644 176.600 -0.201 0.000 1.050 406 K CA 1.498 57.680 56.287 -0.174 0.000 0.942 406 K CB -0.304 32.123 32.500 -0.122 0.000 0.724 406 K HN 0.111 nan 8.250 nan 0.000 0.446 407 S N 1.166 116.685 115.700 -0.303 0.000 2.406 407 S HA -0.009 4.461 4.470 0.000 0.000 0.228 407 S C 1.872 176.420 174.600 -0.085 0.000 1.020 407 S CA 0.810 58.875 58.200 -0.225 0.000 0.965 407 S CB -0.049 62.874 63.200 -0.461 0.000 0.798 407 S HN 0.170 nan 8.310 nan 0.000 0.488 408 L N -0.224 120.870 121.223 -0.215 0.000 2.084 408 L HA 0.117 4.457 4.340 0.000 0.000 0.202 408 L C 0.156 176.903 176.870 -0.206 0.000 1.074 408 L CA 0.637 55.392 54.840 -0.142 0.000 0.757 408 L CB -0.319 41.499 42.059 -0.400 0.000 0.918 408 L HN 0.236 nan 8.230 nan 0.000 0.444 409 F N 2.440 122.055 119.950 -0.558 0.000 2.619 409 F HA 0.273 4.800 4.527 0.000 0.000 0.350 409 F C 0.420 176.012 175.800 -0.345 0.000 1.259 409 F CA -0.288 57.223 58.000 -0.815 0.000 1.204 409 F CB -1.066 37.518 39.000 -0.694 0.000 1.556 409 F HN 0.020 nan 8.300 nan 0.000 0.650 410 R N 0.561 121.087 120.500 0.043 0.000 2.725 410 R HA 0.763 5.103 4.340 0.000 0.000 0.277 410 R C -0.386 176.058 176.300 0.240 0.000 0.987 410 R CA -1.234 54.945 56.100 0.132 0.000 0.901 410 R CB 1.882 32.258 30.300 0.126 0.000 1.207 410 R HN 0.395 nan 8.270 nan 0.000 0.463 411 A N 0.975 123.889 122.820 0.157 0.000 2.429 411 A HA 0.118 4.438 4.320 0.000 0.000 0.242 411 A C 1.006 178.677 177.584 0.144 0.000 1.088 411 A CA -0.078 52.041 52.037 0.138 0.000 0.784 411 A CB 0.363 19.408 19.000 0.076 0.000 1.038 411 A HN 0.798 nan 8.150 nan 0.000 0.501 412 S N 0.371 116.128 115.700 0.095 0.000 2.382 412 S HA -0.147 4.323 4.470 0.000 0.000 0.228 412 S C 1.511 176.236 174.600 0.208 0.000 1.027 412 S CA 1.533 59.805 58.200 0.121 0.000 0.991 412 S CB -0.386 62.772 63.200 -0.071 0.000 0.823 412 S HN 0.899 nan 8.310 nan 0.000 0.469 413 D N 0.882 121.370 120.400 0.146 0.000 2.348 413 D HA -0.098 4.542 4.640 0.000 0.000 0.216 413 D C 0.946 177.309 176.300 0.104 0.000 0.970 413 D CA 0.624 54.699 54.000 0.126 0.000 0.889 413 D CB -0.227 40.626 40.800 0.089 0.000 0.912 413 D HN 0.464 nan 8.370 nan 0.000 0.524 414 E N 0.122 120.387 120.200 0.108 0.000 2.481 414 E HA 0.071 4.421 4.350 0.000 0.000 0.198 414 E C 0.105 176.766 176.600 0.101 0.000 1.027 414 E CA -0.259 56.194 56.400 0.088 0.000 0.900 414 E CB 0.645 30.391 29.700 0.076 0.000 0.993 414 E HN -0.020 nan 8.360 nan 0.000 0.482 415 S N 0.820 116.602 115.700 0.136 0.000 2.549 415 S HA 0.077 4.547 4.470 0.000 0.000 0.279 415 S C 0.849 175.516 174.600 0.112 0.000 1.321 415 S CA -0.436 57.853 58.200 0.150 0.000 1.054 415 S CB 1.001 64.324 63.200 0.205 0.000 0.899 415 S HN 0.181 nan 8.310 nan 0.000 0.497 416 V N 3.957 123.932 119.914 0.102 0.000 3.319 416 V HA 0.497 4.617 4.120 0.000 0.000 0.317 416 V C -0.171 175.978 176.094 0.092 0.000 1.411 416 V CA -0.111 62.235 62.300 0.078 0.000 1.112 416 V CB -0.712 31.142 31.823 0.051 0.000 1.031 416 V HN 0.610 nan 8.190 nan 0.000 0.448 417 L N 0.843 122.129 121.223 0.106 0.000 2.334 417 L HA 0.611 4.951 4.340 0.000 0.000 0.276 417 L C -0.032 176.869 176.870 0.052 0.000 1.014 417 L CA -0.460 54.434 54.840 0.092 0.000 0.815 417 L CB 2.162 44.290 42.059 0.114 0.000 1.268 417 L HN 0.077 nan 8.230 nan 0.000 0.428 418 S N 3.352 119.066 115.700 0.022 0.000 2.473 418 S HA 0.267 4.737 4.470 0.000 0.000 0.312 418 S C 0.931 175.510 174.600 -0.036 0.000 1.087 418 S CA -0.643 57.577 58.200 0.033 0.000 1.077 418 S CB 0.809 64.020 63.200 0.018 0.000 1.065 418 S HN 0.522 nan 8.310 nan 0.000 0.510 419 M N 1.476 121.012 119.600 -0.105 0.000 2.447 419 M HA 0.047 4.527 4.480 0.000 0.000 0.264 419 M C 1.238 177.430 176.300 -0.180 0.000 1.095 419 M CA 1.195 56.364 55.300 -0.219 0.000 1.125 419 M CB -1.042 31.349 32.600 -0.349 0.000 1.389 419 M HN 0.669 nan 8.290 nan 0.000 0.459 420 H N 1.670 120.704 119.070 -0.060 0.000 2.321 420 H HA -0.024 4.532 4.556 0.000 0.000 0.300 420 H C 0.627 175.927 175.328 -0.047 0.000 1.087 420 H CA 1.158 57.171 56.048 -0.058 0.000 1.319 420 H CB -0.025 29.694 29.762 -0.072 0.000 1.379 420 H HN 0.112 nan 8.280 nan 0.000 0.501 421 K N 0.322 120.764 120.400 0.069 0.000 2.613 421 K HA 0.327 4.647 4.320 0.000 0.000 0.248 421 K C -0.766 175.797 176.600 -0.062 0.000 0.959 421 K CA -0.333 55.954 56.287 -0.001 0.000 0.855 421 K CB 1.880 34.379 32.500 -0.002 0.000 1.143 421 K HN 0.073 nan 8.250 nan 0.000 0.437 422 V N 0.628 120.476 119.914 -0.109 0.000 2.996 422 V HA -0.063 4.057 4.120 0.000 0.000 0.235 422 V C 2.003 177.928 176.094 -0.282 0.000 1.205 422 V CA 0.495 62.652 62.300 -0.240 0.000 1.225 422 V CB 0.221 31.856 31.823 -0.314 0.000 0.995 422 V HN 0.906 nan 8.190 nan 0.000 0.484 423 C N 0.841 120.049 119.300 -0.154 0.000 2.440 423 C HA -0.107 4.353 4.460 0.000 0.000 0.278 423 C C 2.703 177.666 174.990 -0.045 0.000 1.295 423 C CA 1.606 60.590 59.018 -0.056 0.000 1.738 423 C CB -0.702 27.061 27.740 0.037 0.000 1.987 423 C HN 0.656 nan 8.230 nan 0.000 0.492 424 E N 0.859 121.030 120.200 -0.049 0.000 2.058 424 E HA -0.188 4.162 4.350 0.000 0.000 0.194 424 E C 2.302 178.874 176.600 -0.047 0.000 0.997 424 E CA 1.572 57.950 56.400 -0.036 0.000 0.801 424 E CB -0.333 29.348 29.700 -0.032 0.000 0.746 424 E HN 0.682 nan 8.360 nan 0.000 0.450 425 A N 0.641 123.417 122.820 -0.075 0.000 2.015 425 A HA 0.094 4.414 4.320 0.000 0.000 0.219 425 A C 1.643 179.182 177.584 -0.076 0.000 1.163 425 A CA 1.045 53.037 52.037 -0.075 0.000 0.646 425 A CB -0.649 18.297 19.000 -0.091 0.000 0.806 425 A HN 0.363 nan 8.150 nan 0.000 0.448 426 G N -1.930 106.809 108.800 -0.101 0.000 2.470 426 G HA2 0.431 4.391 3.960 0.000 0.000 0.286 426 G HA3 0.431 4.391 3.960 0.000 0.000 0.286 426 G C 0.648 175.479 174.900 -0.115 0.000 1.115 426 G CA 0.325 45.385 45.100 -0.067 0.000 1.122 426 G HN 2.371 nan 8.290 nan 0.000 0.522 427 G N -1.345 107.264 108.800 -0.318 0.000 2.326 427 G HA2 0.389 4.349 3.960 0.000 0.000 0.478 427 G HA3 0.389 4.349 3.960 0.000 0.000 0.478 427 G C 0.193 174.795 174.900 -0.497 0.000 1.551 427 G CA -0.068 44.821 45.100 -0.352 0.000 0.946 427 G HN 1.601 nan 8.290 nan 0.000 0.671 428 L N 0.425 121.319 121.223 -0.548 0.000 2.354 428 L HA 0.562 4.902 4.340 0.000 0.000 0.212 428 L C 1.529 178.143 176.870 -0.426 0.000 1.091 428 L CA 1.291 55.794 54.840 -0.561 0.000 0.828 428 L CB -0.200 41.461 42.059 -0.663 0.000 0.973 428 L HN 0.560 nan 8.230 nan 0.000 0.461 429 F N -2.508 117.394 119.950 -0.079 0.000 2.661 429 F HA 0.189 4.716 4.527 0.000 0.000 0.306 429 F C 1.866 177.631 175.800 -0.059 0.000 1.094 429 F CA 0.005 57.965 58.000 -0.065 0.000 1.254 429 F CB 0.288 39.246 39.000 -0.070 0.000 1.040 429 F HN -0.118 nan 8.300 nan 0.000 0.562 430 V N 1.159 121.106 119.914 0.055 0.000 2.392 430 V HA -0.301 3.819 4.120 0.000 0.000 0.249 430 V C 1.744 177.852 176.094 0.024 0.000 1.059 430 V CA 2.437 64.751 62.300 0.023 0.000 1.051 430 V CB -0.203 31.603 31.823 -0.028 0.000 0.658 430 V HN 0.323 nan 8.190 nan 0.000 0.455 431 N N 0.423 119.136 118.700 0.022 0.000 2.405 431 N HA 0.059 4.799 4.740 0.000 0.000 0.175 431 N C 0.831 176.359 175.510 0.030 0.000 1.051 431 N CA 0.816 53.876 53.050 0.017 0.000 0.899 431 N CB -0.098 38.393 38.487 0.006 0.000 1.000 431 N HN 0.711 nan 8.380 nan 0.000 0.451 432 S N 0.899 116.634 115.700 0.059 0.000 2.592 432 S HA 0.417 4.887 4.470 0.000 0.000 0.271 432 S C -2.581 172.026 174.600 0.012 0.000 1.326 432 S CA -1.295 56.937 58.200 0.052 0.000 1.024 432 S CB 0.753 64.017 63.200 0.108 0.000 0.921 432 S HN -0.068 nan 8.310 nan 0.000 0.527 433 P HA 0.099 nan 4.420 nan 0.000 0.262 433 P C 0.685 177.950 177.300 -0.058 0.000 1.182 433 P CA 0.036 63.118 63.100 -0.030 0.000 0.761 433 P CB 0.342 32.022 31.700 -0.032 0.000 0.795 434 E N 1.818 121.989 120.200 -0.047 0.000 2.204 434 E HA -0.131 4.219 4.350 0.000 0.000 0.194 434 E C 0.006 176.561 176.600 -0.076 0.000 0.989 434 E CA 1.223 57.587 56.400 -0.060 0.000 0.824 434 E CB 0.277 29.955 29.700 -0.037 0.000 0.756 434 E HN 0.602 nan 8.360 nan 0.000 0.477 435 E N 1.381 121.543 120.200 -0.062 0.000 3.037 435 E HA 0.179 4.529 4.350 0.000 0.000 0.220 435 E C -2.379 174.186 176.600 -0.059 0.000 1.142 435 E CA -1.519 54.845 56.400 -0.060 0.000 0.888 435 E CB 1.277 30.954 29.700 -0.040 0.000 1.329 435 E HN 0.063 nan 8.360 nan 0.000 0.409 436 P HA -0.041 nan 4.420 nan 0.000 0.269 436 P C 0.166 177.437 177.300 -0.048 0.000 1.209 436 P CA -0.046 63.012 63.100 -0.069 0.000 0.776 436 P CB 0.943 32.578 31.700 -0.107 0.000 0.876 437 S N 2.045 117.728 115.700 -0.029 0.000 2.626 437 S HA 0.195 4.665 4.470 0.000 0.000 0.257 437 S C 0.158 174.749 174.600 -0.015 0.000 1.288 437 S CA -0.725 57.465 58.200 -0.016 0.000 0.980 437 S CB 0.111 63.307 63.200 -0.005 0.000 0.975 437 S HN 0.397 nan 8.310 nan 0.000 0.577 438 L N 2.098 123.319 121.223 -0.003 0.000 2.260 438 L HA 0.430 4.771 4.340 0.000 0.000 0.289 438 L C 0.548 177.426 176.870 0.012 0.000 1.057 438 L CA 0.249 55.092 54.840 0.005 0.000 0.811 438 L CB 0.932 42.999 42.059 0.012 0.000 1.184 438 L HN 0.936 nan 8.230 nan 0.000 0.429 439 S N 4.302 120.011 115.700 0.016 0.000 2.558 439 S HA 0.015 4.485 4.470 0.000 0.000 0.287 439 S C 1.580 176.195 174.600 0.024 0.000 1.321 439 S CA 0.344 58.559 58.200 0.025 0.000 1.048 439 S CB 0.400 63.619 63.200 0.032 0.000 0.844 439 S HN 0.804 nan 8.310 nan 0.000 0.512 440 R N 3.690 124.204 120.500 0.023 0.000 2.293 440 R HA -0.073 4.267 4.340 0.000 0.000 0.219 440 R C 1.765 178.073 176.300 0.013 0.000 1.091 440 R CA 1.619 57.729 56.100 0.017 0.000 1.004 440 R CB -0.377 29.931 30.300 0.012 0.000 0.865 440 R HN 0.687 nan 8.270 nan 0.000 0.469 441 M N 1.222 120.832 119.600 0.016 0.000 2.349 441 M HA 0.043 4.523 4.480 0.000 0.000 0.266 441 M C 0.369 176.684 176.300 0.025 0.000 1.076 441 M CA 0.647 55.952 55.300 0.008 0.000 1.126 441 M CB 0.515 33.118 32.600 0.005 0.000 1.392 441 M HN 0.138 nan 8.290 nan 0.000 0.440 442 V N -2.822 117.114 119.914 0.036 0.000 2.962 442 V HA 0.633 4.753 4.120 0.000 0.000 0.313 442 V C -0.122 176.009 176.094 0.061 0.000 1.099 442 V CA -1.045 61.290 62.300 0.059 0.000 0.971 442 V CB 1.306 33.172 31.823 0.072 0.000 1.028 442 V HN 0.242 nan 8.190 nan 0.000 0.430 443 T N -1.320 113.279 114.554 0.075 0.000 2.912 443 T HA 0.473 4.823 4.350 0.000 0.000 0.280 443 T C 0.786 175.530 174.700 0.075 0.000 0.989 443 T CA 0.393 62.532 62.100 0.066 0.000 0.995 443 T CB 1.780 70.687 68.868 0.064 0.000 1.077 443 T HN 0.888 nan 8.240 nan 0.000 0.531 444 E N 0.442 120.677 120.200 0.059 0.000 2.118 444 E HA -0.154 4.196 4.350 0.000 0.000 0.195 444 E C 1.809 178.453 176.600 0.073 0.000 0.992 444 E CA 1.597 58.031 56.400 0.057 0.000 0.804 444 E CB -0.375 29.348 29.700 0.039 0.000 0.741 444 E HN 0.786 nan 8.360 nan 0.000 0.458 445 E N 0.406 120.650 120.200 0.075 0.000 2.077 445 E HA -0.164 4.186 4.350 0.000 0.000 0.193 445 E C 1.979 178.651 176.600 0.121 0.000 0.989 445 E CA 1.477 57.926 56.400 0.082 0.000 0.800 445 E CB -0.111 29.632 29.700 0.072 0.000 0.746 445 E HN 0.419 nan 8.360 nan 0.000 0.452 446 E N 0.059 120.354 120.200 0.160 0.000 2.072 446 E HA -0.139 4.211 4.350 0.000 0.000 0.191 446 E C 1.944 178.750 176.600 0.344 0.000 0.985 446 E CA 0.647 57.213 56.400 0.277 0.000 0.801 446 E CB -0.043 29.810 29.700 0.255 0.000 0.750 446 E HN 0.176 nan 8.360 nan 0.000 0.452 447 I N 1.389 122.105 120.570 0.243 0.000 2.208 447 I HA -0.251 3.919 4.170 0.000 0.000 0.245 447 I C 2.231 178.433 176.117 0.142 0.000 1.097 447 I CA 1.380 62.804 61.300 0.206 0.000 1.363 447 I CB -0.880 37.187 38.000 0.113 0.000 1.051 447 I HN 0.171 nan 8.210 nan 0.000 0.413 448 Q N -0.489 119.370 119.800 0.100 0.000 2.291 448 Q HA -0.148 4.192 4.340 0.000 0.000 0.205 448 Q C 2.076 178.066 176.000 -0.018 0.000 0.970 448 Q CA 1.000 56.827 55.803 0.040 0.000 0.876 448 Q CB -0.638 28.120 28.738 0.033 0.000 0.935 448 Q HN 0.487 nan 8.270 nan 0.000 0.455 449 F N 0.005 119.842 119.950 -0.190 0.000 2.102 449 F HA -0.262 4.265 4.527 0.000 0.000 0.298 449 F C 1.725 177.269 175.800 -0.427 0.000 1.105 449 F CA 1.333 59.077 58.000 -0.427 0.000 1.239 449 F CB -0.270 38.183 39.000 -0.912 0.000 0.991 449 F HN 0.001 nan 8.300 nan 0.000 0.474 450 Y N -0.306 119.867 120.300 -0.212 0.000 2.165 450 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 450 Y C 2.518 178.148 175.900 -0.449 0.000 1.155 450 Y CA 1.665 59.494 58.100 -0.451 0.000 1.164 450 Y CB -1.092 36.790 38.460 -0.963 0.000 0.978 450 Y HN -0.101 nan 8.280 nan 0.000 0.513 451 V N 0.037 119.851 119.914 -0.166 0.000 2.282 451 V HA -0.345 3.775 4.120 0.000 0.000 0.249 451 V C 2.311 178.418 176.094 0.022 0.000 1.057 451 V CA 1.961 64.290 62.300 0.049 0.000 1.032 451 V CB -0.589 31.282 31.823 0.079 0.000 0.645 451 V HN 0.428 nan 8.190 nan 0.000 0.447 452 Q N -0.613 119.106 119.800 -0.135 0.000 2.084 452 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 452 Q C 2.346 178.215 176.000 -0.219 0.000 0.978 452 Q CA 1.382 57.073 55.803 -0.187 0.000 0.844 452 Q CB -0.469 28.102 28.738 -0.279 0.000 0.898 452 Q HN 0.645 nan 8.270 nan 0.000 0.426 453 Q N -0.460 119.133 119.800 -0.345 0.000 2.084 453 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 453 Q C 1.859 177.743 176.000 -0.193 0.000 0.978 453 Q CA 1.042 56.658 55.803 -0.311 0.000 0.844 453 Q CB -0.295 28.206 28.738 -0.396 0.000 0.898 453 Q HN 0.376 nan 8.270 nan 0.000 0.426 454 F N 0.903 120.793 119.950 -0.100 0.000 2.780 454 F HA 0.030 4.557 4.527 0.000 0.000 0.299 454 F C 2.031 177.834 175.800 0.004 0.000 1.146 454 F CA 0.463 58.445 58.000 -0.031 0.000 1.428 454 F CB 0.121 39.175 39.000 0.090 0.000 1.115 454 F HN -0.022 nan 8.300 nan 0.000 0.583 455 K N 0.158 120.626 120.400 0.112 0.000 2.148 455 K HA -0.157 4.163 4.320 0.000 0.000 0.204 455 K C 2.163 178.773 176.600 0.018 0.000 1.050 455 K CA 0.811 57.139 56.287 0.068 0.000 0.942 455 K CB -0.015 32.503 32.500 0.031 0.000 0.724 455 K HN 0.166 nan 8.250 nan 0.000 0.446 456 K N 0.193 120.573 120.400 -0.034 0.000 2.007 456 K HA -0.045 4.275 4.320 0.000 0.000 0.206 456 K C 1.392 177.973 176.600 -0.031 0.000 1.047 456 K CA 1.466 57.728 56.287 -0.043 0.000 0.937 456 K CB 0.209 32.667 32.500 -0.069 0.000 0.718 456 K HN -0.050 nan 8.250 nan 0.000 0.438 457 S N -1.020 114.642 115.700 -0.063 0.000 2.604 457 S HA 0.231 4.701 4.470 0.000 0.000 0.235 457 S C 0.355 174.939 174.600 -0.027 0.000 1.043 457 S CA 0.126 58.296 58.200 -0.050 0.000 0.997 457 S CB 1.269 64.423 63.200 -0.077 0.000 0.956 457 S HN 0.668 nan 8.310 nan 0.000 0.535 458 G N 1.780 110.579 108.800 -0.002 0.000 2.562 458 G HA2 -0.279 3.681 3.960 0.000 0.000 0.250 458 G HA3 -0.279 3.681 3.960 0.000 0.000 0.250 458 G C 0.060 174.986 174.900 0.044 0.000 1.269 458 G CA 0.247 45.428 45.100 0.135 0.000 0.919 458 G HN 0.322 nan 8.290 nan 0.000 0.574 459 F N 0.733 120.764 119.950 0.136 0.000 2.721 459 F HA 0.309 4.836 4.527 0.000 0.000 0.301 459 F C 2.548 178.369 175.800 0.036 0.000 1.096 459 F CA 0.862 58.942 58.000 0.133 0.000 1.308 459 F CB 0.215 39.281 39.000 0.111 0.000 1.086 459 F HN 0.453 nan 8.300 nan 0.000 0.587 460 R N 0.638 121.207 120.500 0.115 0.000 2.080 460 R HA -0.128 4.212 4.340 0.000 0.000 0.236 460 R C 2.471 178.699 176.300 -0.120 0.000 1.137 460 R CA 1.875 57.984 56.100 0.015 0.000 0.943 460 R CB -0.956 29.350 30.300 0.011 0.000 0.846 460 R HN 0.348 nan 8.270 nan 0.000 0.431 461 G N 0.766 109.453 108.800 -0.188 0.000 2.459 461 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 461 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 461 G C -1.006 173.653 174.900 -0.402 0.000 1.183 461 G CA 0.696 45.514 45.100 -0.470 0.000 0.776 461 G HN 0.361 nan 8.290 nan 0.000 0.552 462 P HA -0.067 nan 4.420 nan 0.000 0.215 462 P C 2.058 179.584 177.300 0.376 0.000 1.157 462 P CA 0.791 63.906 63.100 0.026 0.000 0.868 462 P CB -0.159 31.538 31.700 -0.004 0.000 0.788 463 L N -1.159 120.239 121.223 0.292 0.000 2.191 463 L HA -0.167 4.173 4.340 0.000 0.000 0.212 463 L C 1.954 178.861 176.870 0.061 0.000 1.103 463 L CA 1.166 56.077 54.840 0.118 0.000 0.769 463 L CB -0.886 41.149 42.059 -0.040 0.000 0.908 463 L HN -0.005 nan 8.230 nan 0.000 0.438 464 N N -0.719 117.916 118.700 -0.109 0.000 2.289 464 N HA -0.202 4.538 4.740 0.000 0.000 0.184 464 N C 1.419 176.849 175.510 -0.133 0.000 1.016 464 N CA 1.057 53.983 53.050 -0.207 0.000 0.872 464 N CB -0.297 37.858 38.487 -0.554 0.000 0.973 464 N HN 0.354 nan 8.380 nan 0.000 0.433 465 W N 0.325 121.398 121.300 -0.378 0.000 2.331 465 W HA -0.122 4.539 4.660 0.000 0.000 0.291 465 W C 1.426 177.416 176.519 -0.882 0.000 1.214 465 W CA 0.744 57.696 57.345 -0.655 0.000 1.228 465 W CB -0.829 28.051 29.460 -0.968 0.000 1.135 465 W HN 0.181 nan 8.180 nan 0.000 0.537 466 Y N -0.812 119.340 120.300 -0.246 0.000 2.546 466 Y HA 0.062 4.612 4.550 0.000 0.000 0.287 466 Y C 1.680 177.612 175.900 0.053 0.000 1.158 466 Y CA 0.822 58.939 58.100 0.027 0.000 1.307 466 Y CB -0.291 38.269 38.460 0.166 0.000 1.036 466 Y HN -0.171 nan 8.280 nan 0.000 0.532 467 R N 0.076 120.648 120.500 0.120 0.000 2.515 467 R HA 0.163 4.503 4.340 0.000 0.000 0.294 467 R C 0.076 176.412 176.300 0.059 0.000 1.021 467 R CA 0.071 56.224 56.100 0.088 0.000 1.081 467 R CB 0.005 30.334 30.300 0.049 0.000 1.263 467 R HN 0.215 nan 8.270 nan 0.000 0.557 468 N N 0.147 118.885 118.700 0.062 0.000 2.377 468 N HA 0.083 4.823 4.740 0.000 0.000 0.259 468 N C 0.768 176.346 175.510 0.112 0.000 1.332 468 N CA -0.057 53.025 53.050 0.054 0.000 0.877 468 N CB 0.791 39.274 38.487 -0.008 0.000 1.299 468 N HN 0.052 nan 8.380 nan 0.000 0.501 469 M N 0.752 120.437 119.600 0.142 0.000 2.080 469 M HA -0.159 4.321 4.480 0.000 0.000 0.260 469 M C 2.187 178.605 176.300 0.197 0.000 1.068 469 M CA 1.660 57.062 55.300 0.171 0.000 1.109 469 M CB -0.961 31.713 32.600 0.123 0.000 1.342 469 M HN 0.296 nan 8.290 nan 0.000 0.405 470 E N 0.144 120.452 120.200 0.180 0.000 2.077 470 E HA -0.209 4.141 4.350 0.000 0.000 0.193 470 E C 2.133 178.886 176.600 0.255 0.000 0.989 470 E CA 1.430 57.990 56.400 0.266 0.000 0.800 470 E CB 0.060 29.882 29.700 0.204 0.000 0.746 470 E HN 0.300 nan 8.360 nan 0.000 0.452 471 R N 0.500 121.089 120.500 0.149 0.000 2.081 471 R HA -0.065 4.275 4.340 0.000 0.000 0.235 471 R C 2.169 178.549 176.300 0.132 0.000 1.131 471 R CA 1.719 57.875 56.100 0.093 0.000 0.960 471 R CB -0.229 30.082 30.300 0.018 0.000 0.856 471 R HN 0.251 nan 8.270 nan 0.000 0.436 472 N N -0.628 118.174 118.700 0.169 0.000 2.120 472 N HA -0.203 4.537 4.740 0.000 0.000 0.188 472 N C 1.257 176.929 175.510 0.270 0.000 1.024 472 N CA 1.111 54.283 53.050 0.205 0.000 0.852 472 N CB -0.471 38.152 38.487 0.228 0.000 1.003 472 N HN 0.297 nan 8.380 nan 0.000 0.424 473 W N 2.403 123.760 121.300 0.094 0.000 2.355 473 W HA -0.067 4.593 4.660 0.000 0.000 0.309 473 W C 1.948 178.515 176.519 0.081 0.000 1.206 473 W CA 1.312 58.703 57.345 0.077 0.000 1.284 473 W CB -0.370 29.121 29.460 0.052 0.000 1.145 473 W HN -0.029 nan 8.180 nan 0.000 0.502 474 K N -1.279 119.111 120.400 -0.017 0.000 2.103 474 K HA -0.241 4.079 4.320 0.000 0.000 0.207 474 K C 1.912 178.502 176.600 -0.017 0.000 1.048 474 K CA 1.822 58.004 56.287 -0.175 0.000 0.930 474 K CB -0.946 31.506 32.500 -0.081 0.000 0.716 474 K HN 0.199 nan 8.250 nan 0.000 0.444 475 W N 1.318 122.547 121.300 -0.119 0.000 2.379 475 W HA -0.096 4.564 4.660 0.000 0.000 0.307 475 W C 2.164 178.700 176.519 0.028 0.000 1.200 475 W CA 1.563 58.828 57.345 -0.134 0.000 1.297 475 W CB -0.613 28.711 29.460 -0.227 0.000 1.140 475 W HN 0.066 nan 8.180 nan 0.000 0.507 476 A N -0.583 122.276 122.820 0.065 0.000 1.940 476 A HA -0.251 4.069 4.320 0.000 0.000 0.219 476 A C 2.041 179.661 177.584 0.061 0.000 1.176 476 A CA 1.973 54.079 52.037 0.116 0.000 0.631 476 A CB -1.491 17.658 19.000 0.248 0.000 0.814 476 A HN 0.371 nan 8.150 nan 0.000 0.446 477 C N -0.511 118.756 119.300 -0.055 0.000 2.422 477 C HA -0.056 4.404 4.460 0.000 0.000 0.279 477 C C 2.465 177.422 174.990 -0.054 0.000 1.305 477 C CA 1.170 60.116 59.018 -0.120 0.000 1.757 477 C CB -1.076 26.480 27.740 -0.308 0.000 1.962 477 C HN 0.592 nan 8.230 nan 0.000 0.499 478 K N 1.560 121.957 120.400 -0.005 0.000 2.519 478 K HA -0.101 4.219 4.320 0.000 0.000 0.196 478 K C 1.951 178.621 176.600 0.116 0.000 1.041 478 K CA 1.418 57.733 56.287 0.046 0.000 0.954 478 K CB -0.156 32.373 32.500 0.047 0.000 0.774 478 K HN 0.698 nan 8.250 nan 0.000 0.480 479 S N 0.851 116.596 115.700 0.075 0.000 2.453 479 S HA -0.056 4.414 4.470 0.000 0.000 0.231 479 S C 0.956 175.506 174.600 -0.083 0.000 1.005 479 S CA 0.232 58.356 58.200 -0.126 0.000 0.949 479 S CB -0.504 62.474 63.200 -0.370 0.000 0.774 479 S HN 0.379 nan 8.310 nan 0.000 0.510 480 L N 0.820 122.015 121.223 -0.046 0.000 3.597 480 L HA -0.192 4.148 4.340 0.000 0.000 0.440 480 L C 1.107 177.953 176.870 -0.041 0.000 1.277 480 L CA 0.007 54.825 54.840 -0.038 0.000 0.852 480 L CB -2.431 39.614 42.059 -0.022 0.000 1.708 480 L HN 0.662 nan 8.230 nan 0.000 0.885 481 G N 0.265 109.035 108.800 -0.051 0.000 2.212 481 G HA2 -0.368 3.592 3.960 0.000 0.000 0.267 481 G HA3 -0.368 3.592 3.960 0.000 0.000 0.267 481 G C 0.680 175.569 174.900 -0.018 0.000 1.002 481 G CA 0.869 45.947 45.100 -0.037 0.000 0.729 481 G HN 0.861 nan 8.290 nan 0.000 0.517 482 R N -0.562 119.910 120.500 -0.048 0.000 2.694 482 R HA 0.489 4.829 4.340 0.000 0.000 0.268 482 R C 0.106 176.402 176.300 -0.006 0.000 1.061 482 R CA -0.165 55.910 56.100 -0.042 0.000 1.133 482 R CB 0.704 30.948 30.300 -0.093 0.000 1.020 482 R HN 0.033 nan 8.270 nan 0.000 0.475 483 K N 2.536 122.954 120.400 0.029 0.000 2.106 483 K HA 0.346 4.666 4.320 0.000 0.000 0.246 483 K C 0.148 176.776 176.600 0.047 0.000 0.987 483 K CA -0.850 55.490 56.287 0.088 0.000 0.904 483 K CB 0.986 33.554 32.500 0.113 0.000 1.071 483 K HN 0.572 nan 8.250 nan 0.000 0.453 484 I N 2.501 123.120 120.570 0.080 0.000 2.312 484 I HA 0.079 4.249 4.170 0.000 0.000 0.291 484 I C 1.080 177.353 176.117 0.260 0.000 1.031 484 I CA -0.064 61.287 61.300 0.085 0.000 1.293 484 I CB 0.414 38.436 38.000 0.037 0.000 1.403 484 I HN 0.293 nan 8.210 nan 0.000 0.484 485 L N 6.915 128.253 121.223 0.190 0.000 2.616 485 L HA 0.287 4.627 4.340 0.000 0.000 0.229 485 L C 0.785 177.570 176.870 -0.143 0.000 1.110 485 L CA -0.046 54.883 54.840 0.148 0.000 0.884 485 L CB -0.048 42.041 42.059 0.049 0.000 1.115 485 L HN 0.575 nan 8.230 nan 0.000 0.481 486 I N -2.898 117.684 120.570 0.020 0.000 3.021 486 I HA 0.384 4.554 4.170 0.000 0.000 0.303 486 I C -2.274 173.867 176.117 0.039 0.000 1.044 486 I CA -2.357 58.935 61.300 -0.013 0.000 1.266 486 I CB -0.212 37.837 38.000 0.082 0.000 1.447 486 I HN -0.248 nan 8.210 nan 0.000 0.593 487 P HA 0.246 nan 4.420 nan 0.000 0.268 487 P C -1.101 176.499 177.300 0.501 0.000 1.205 487 P CA 0.042 63.301 63.100 0.266 0.000 0.771 487 P CB 0.793 32.575 31.700 0.137 0.000 0.858 488 A N 2.981 126.162 122.820 0.602 0.000 2.520 488 A HA 0.706 5.026 4.320 0.000 0.000 0.298 488 A C -1.865 175.865 177.584 0.242 0.000 1.051 488 A CA -0.554 51.758 52.037 0.457 0.000 0.690 488 A CB 1.165 20.447 19.000 0.471 0.000 1.281 488 A HN 0.497 nan 8.150 nan 0.000 0.402 489 L N 1.931 123.046 121.223 -0.180 0.000 2.409 489 L HA 0.890 5.230 4.340 0.000 0.000 0.272 489 L C -0.958 175.812 176.870 -0.167 0.000 0.980 489 L CA -0.511 54.066 54.840 -0.439 0.000 0.826 489 L CB 1.878 43.083 42.059 -1.424 0.000 1.268 489 L HN 0.792 nan 8.230 nan 0.000 0.407 490 M N 6.000 125.601 119.600 0.002 0.000 2.114 490 M HA 0.586 5.066 4.480 0.000 0.000 0.332 490 M C -1.740 174.583 176.300 0.038 0.000 1.014 490 M CA -0.369 55.007 55.300 0.126 0.000 0.956 490 M CB 1.303 34.020 32.600 0.195 0.000 1.551 490 M HN 0.286 nan 8.290 nan 0.000 0.427 491 V N 4.806 124.737 119.914 0.028 0.000 2.347 491 V HA 0.597 4.717 4.120 0.000 0.000 0.280 491 V C 0.165 176.290 176.094 0.052 0.000 1.021 491 V CA -0.610 61.700 62.300 0.016 0.000 0.847 491 V CB 1.157 32.964 31.823 -0.027 0.000 0.990 491 V HN 0.909 nan 8.190 nan 0.000 0.444 492 T N 2.019 116.622 114.554 0.082 0.000 2.929 492 T HA 0.834 5.184 4.350 0.000 0.000 0.284 492 T C -0.184 174.499 174.700 -0.029 0.000 1.014 492 T CA -0.618 61.545 62.100 0.104 0.000 1.051 492 T CB 2.004 71.011 68.868 0.232 0.000 1.028 492 T HN 0.938 nan 8.240 nan 0.000 0.485 493 A N 1.193 123.979 122.820 -0.058 0.000 2.311 493 A HA 0.479 4.799 4.320 0.000 0.000 0.306 493 A C 1.023 178.529 177.584 -0.131 0.000 1.189 493 A CA -0.763 51.169 52.037 -0.175 0.000 0.791 493 A CB 0.738 19.647 19.000 -0.152 0.000 1.172 493 A HN 1.092 nan 8.150 nan 0.000 0.481 494 E N 1.774 121.857 120.200 -0.195 0.000 2.086 494 E HA -0.212 4.138 4.350 0.000 0.000 0.200 494 E C 0.595 177.165 176.600 -0.049 0.000 1.012 494 E CA 1.431 57.831 56.400 0.000 0.000 0.812 494 E CB 0.105 29.809 29.700 0.006 0.000 0.743 494 E HN 0.513 nan 8.360 nan 0.000 0.453 495 K N 1.092 121.374 120.400 -0.196 0.000 2.437 495 K HA 0.085 4.405 4.320 0.000 0.000 0.205 495 K C -0.441 175.636 176.600 -0.871 0.000 1.026 495 K CA -0.070 55.938 56.287 -0.466 0.000 1.153 495 K CB 0.324 32.632 32.500 -0.322 0.000 0.863 495 K HN 0.064 nan 8.250 nan 0.000 0.502 496 D N 0.494 120.616 120.400 -0.464 0.000 2.336 496 D HA 0.065 4.705 4.640 0.000 0.000 0.249 496 D C 0.226 176.363 176.300 -0.273 0.000 1.213 496 D CA -0.241 53.541 54.000 -0.363 0.000 0.870 496 D CB 0.191 40.918 40.800 -0.122 0.000 1.076 496 D HN 0.043 nan 8.370 nan 0.000 0.483 497 F N 2.541 122.465 119.950 -0.045 0.000 2.776 497 F HA 0.000 4.527 4.527 0.000 0.000 0.300 497 F C 1.926 177.630 175.800 -0.160 0.000 1.116 497 F CA -0.410 57.538 58.000 -0.087 0.000 1.375 497 F CB 0.555 39.498 39.000 -0.095 0.000 1.109 497 F HN 0.313 nan 8.300 nan 0.000 0.585 498 V N 0.342 120.238 119.914 -0.031 0.000 2.581 498 V HA 0.184 4.304 4.120 0.000 0.000 0.240 498 V C 0.680 176.807 176.094 0.054 0.000 1.054 498 V CA 0.724 62.970 62.300 -0.091 0.000 1.076 498 V CB 0.246 31.988 31.823 -0.135 0.000 0.748 498 V HN 0.112 nan 8.190 nan 0.000 0.474 499 L N 2.397 123.674 121.223 0.091 0.000 2.407 499 L HA 0.440 4.780 4.340 0.000 0.000 0.261 499 L C -0.405 176.517 176.870 0.087 0.000 1.108 499 L CA -0.465 54.453 54.840 0.131 0.000 0.995 499 L CB 0.999 43.132 42.059 0.124 0.000 1.349 499 L HN 0.049 nan 8.230 nan 0.000 0.423 500 V N 3.776 123.743 119.914 0.089 0.000 2.775 500 V HA 0.097 4.217 4.120 0.000 0.000 0.299 500 V C -1.043 175.097 176.094 0.077 0.000 1.062 500 V CA -0.861 61.486 62.300 0.080 0.000 1.063 500 V CB 1.369 33.243 31.823 0.084 0.000 0.994 500 V HN 0.445 nan 8.190 nan 0.000 0.483 501 P HA -0.218 nan 4.420 nan 0.000 0.217 501 P C 1.580 178.900 177.300 0.033 0.000 1.148 501 P CA 1.229 64.377 63.100 0.081 0.000 0.828 501 P CB 0.117 31.891 31.700 0.124 0.000 0.783 502 Q N -0.791 119.021 119.800 0.020 0.000 2.291 502 Q HA -0.120 4.220 4.340 0.000 0.000 0.206 502 Q C 1.823 177.814 176.000 -0.014 0.000 0.976 502 Q CA 1.619 57.411 55.803 -0.018 0.000 0.875 502 Q CB -1.340 27.390 28.738 -0.013 0.000 0.927 502 Q HN 0.208 nan 8.270 nan 0.000 0.450 503 M N 0.883 120.501 119.600 0.030 0.000 2.446 503 M HA -0.072 4.408 4.480 0.000 0.000 0.263 503 M C 1.506 177.829 176.300 0.038 0.000 1.066 503 M CA 1.528 56.857 55.300 0.047 0.000 1.087 503 M CB -0.111 32.541 32.600 0.087 0.000 1.406 503 M HN 0.501 nan 8.290 nan 0.000 0.459 504 S N -0.582 115.131 115.700 0.022 0.000 2.556 504 S HA -0.038 4.432 4.470 0.000 0.000 0.216 504 S C 1.626 176.201 174.600 -0.041 0.000 0.970 504 S CA -0.210 58.003 58.200 0.021 0.000 0.912 504 S CB -0.311 62.913 63.200 0.039 0.000 0.790 504 S HN 0.651 nan 8.310 nan 0.000 0.504 505 Q N 1.169 120.896 119.800 -0.121 0.000 2.226 505 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 505 Q C 0.730 176.532 176.000 -0.329 0.000 0.975 505 Q CA 1.673 57.320 55.803 -0.260 0.000 0.866 505 Q CB -0.816 27.700 28.738 -0.369 0.000 0.915 505 Q HN 0.839 nan 8.270 nan 0.000 0.440 506 H N -0.749 118.269 119.070 -0.087 0.000 2.487 506 H HA 0.312 4.868 4.556 0.000 0.000 0.290 506 H C 1.044 175.892 175.328 -0.801 0.000 1.081 506 H CA -0.370 55.511 56.048 -0.279 0.000 1.116 506 H CB 0.364 30.061 29.762 -0.107 0.000 1.560 506 H HN 0.184 nan 8.280 nan 0.000 0.548 507 M N 0.741 120.048 119.600 -0.488 0.000 2.374 507 M HA -0.136 4.344 4.480 0.000 0.000 0.264 507 M C 1.547 177.233 176.300 -1.022 0.000 1.067 507 M CA 1.147 55.981 55.300 -0.776 0.000 1.103 507 M CB 0.203 32.674 32.600 -0.215 0.000 1.402 507 M HN 0.407 nan 8.290 nan 0.000 0.444 508 E N -0.037 119.775 120.200 -0.646 0.000 2.409 508 E HA -0.172 4.178 4.350 0.000 0.000 0.198 508 E C 0.675 176.972 176.600 -0.504 0.000 1.024 508 E CA 0.890 57.008 56.400 -0.471 0.000 0.861 508 E CB -0.607 28.930 29.700 -0.271 0.000 0.788 508 E HN 0.535 nan 8.360 nan 0.000 0.521 509 D N 0.238 120.176 120.400 -0.770 0.000 2.317 509 D HA -0.077 4.563 4.640 0.000 0.000 0.211 509 D C 1.198 177.385 176.300 -0.189 0.000 0.966 509 D CA 0.732 54.450 54.000 -0.470 0.000 0.876 509 D CB -0.201 40.330 40.800 -0.448 0.000 0.927 509 D HN 0.570 nan 8.370 nan 0.000 0.519 510 W N -0.073 121.200 121.300 -0.044 0.000 2.714 510 W HA 0.441 5.101 4.660 0.000 0.000 0.353 510 W C 0.024 176.531 176.519 -0.020 0.000 0.999 510 W CA -0.444 56.893 57.345 -0.012 0.000 1.629 510 W CB -0.024 29.442 29.460 0.011 0.000 1.106 510 W HN -0.311 nan 8.180 nan 0.000 0.545 511 I N 1.813 122.296 120.570 -0.145 0.000 2.714 511 I HA 0.218 4.388 4.170 0.000 0.000 0.274 511 I C -1.857 173.967 176.117 -0.489 0.000 1.261 511 I CA -1.877 59.258 61.300 -0.276 0.000 1.008 511 I CB 1.667 39.531 38.000 -0.226 0.000 1.289 511 I HN -0.379 nan 8.210 nan 0.000 0.529 512 P HA -0.204 nan 4.420 nan 0.000 0.214 512 P C 1.156 178.349 177.300 -0.178 0.000 1.169 512 P CA 2.009 65.007 63.100 -0.170 0.000 0.908 512 P CB -0.084 31.671 31.700 0.092 0.000 0.791 513 H N -2.295 116.790 119.070 0.026 0.000 2.546 513 H HA 0.138 4.694 4.556 0.000 0.000 0.277 513 H C 0.817 176.188 175.328 0.070 0.000 1.004 513 H CA -0.612 55.466 56.048 0.050 0.000 1.231 513 H CB -1.223 28.582 29.762 0.073 0.000 1.382 513 H HN -0.017 nan 8.280 nan 0.000 0.580 514 L N 2.355 123.461 121.223 -0.195 0.000 2.769 514 L HA -0.153 4.187 4.340 0.000 0.000 0.293 514 L C -0.137 176.766 176.870 0.054 0.000 1.224 514 L CA 0.781 55.599 54.840 -0.037 0.000 0.906 514 L CB 0.280 42.269 42.059 -0.117 0.000 1.193 514 L HN 0.283 nan 8.230 nan 0.000 0.488 515 K N 5.909 126.379 120.400 0.118 0.000 2.139 515 K HA 0.625 4.945 4.320 0.000 0.000 0.243 515 K C -0.530 176.085 176.600 0.025 0.000 0.983 515 K CA -0.941 55.405 56.287 0.098 0.000 0.890 515 K CB 1.547 34.165 32.500 0.197 0.000 1.090 515 K HN 0.605 nan 8.250 nan 0.000 0.445 516 R N -0.251 120.263 120.500 0.023 0.000 2.744 516 R HA 0.501 4.841 4.340 0.000 0.000 0.279 516 R C -0.602 175.708 176.300 0.018 0.000 0.977 516 R CA -0.837 55.269 56.100 0.010 0.000 0.906 516 R CB 2.216 32.524 30.300 0.014 0.000 1.197 516 R HN 0.814 nan 8.270 nan 0.000 0.463 517 G N 0.188 108.999 108.800 0.019 0.000 2.574 517 G HA2 0.499 4.459 3.960 0.000 0.000 0.299 517 G HA3 0.499 4.459 3.960 0.000 0.000 0.299 517 G C -1.909 173.054 174.900 0.104 0.000 1.298 517 G CA -0.289 44.835 45.100 0.041 0.000 0.952 517 G HN 0.598 nan 8.290 nan 0.000 0.477 518 H N -0.384 118.679 119.070 -0.012 0.000 2.947 518 H HA 0.568 5.124 4.556 0.000 0.000 0.354 518 H C -1.244 174.075 175.328 -0.016 0.000 1.085 518 H CA -0.659 55.381 56.048 -0.013 0.000 1.253 518 H CB 1.412 31.169 29.762 -0.010 0.000 1.757 518 H HN 0.392 nan 8.280 nan 0.000 0.523 519 I N 4.467 124.711 120.570 -0.544 0.000 2.382 519 I HA 0.235 4.405 4.170 0.000 0.000 0.286 519 I C -0.057 175.777 176.117 -0.473 0.000 1.002 519 I CA -0.658 60.421 61.300 -0.369 0.000 1.135 519 I CB 1.642 39.512 38.000 -0.216 0.000 1.288 519 I HN 0.545 nan 8.210 nan 0.000 0.448 520 E N 3.766 123.807 120.200 -0.265 0.000 2.390 520 E HA 0.025 4.375 4.350 0.000 0.000 0.261 520 E C 0.018 176.556 176.600 -0.104 0.000 1.076 520 E CA -0.094 56.225 56.400 -0.135 0.000 0.905 520 E CB 0.474 30.165 29.700 -0.014 0.000 0.984 520 E HN 0.617 nan 8.360 nan 0.000 0.427 521 D N 0.334 120.695 120.400 -0.065 0.000 2.837 521 D HA -0.204 4.436 4.640 0.000 0.000 0.230 521 D C -1.564 174.687 176.300 -0.081 0.000 1.152 521 D CA 0.494 54.464 54.000 -0.050 0.000 0.736 521 D CB -1.101 39.681 40.800 -0.030 0.000 1.084 521 D HN 0.346 nan 8.370 nan 0.000 0.429 522 C N 0.396 119.620 119.300 -0.127 0.000 2.319 522 C HA 0.869 5.329 4.460 0.000 0.000 0.323 522 C C 1.274 176.160 174.990 -0.174 0.000 1.277 522 C CA 0.188 59.121 59.018 -0.142 0.000 1.517 522 C CB 0.161 27.798 27.740 -0.172 0.000 2.206 522 C HN 0.484 nan 8.230 nan 0.000 0.486 523 G N 2.529 111.240 108.800 -0.149 0.000 2.531 523 G HA2 0.168 4.128 3.960 0.000 0.000 0.253 523 G HA3 0.168 4.128 3.960 0.000 0.000 0.253 523 G C 0.673 175.446 174.900 -0.212 0.000 1.439 523 G CA 0.244 45.223 45.100 -0.202 0.000 1.056 523 G HN 0.929 nan 8.290 nan 0.000 0.555 524 H N -1.312 117.530 119.070 -0.379 0.000 2.423 524 H HA -0.018 4.538 4.556 0.000 0.000 0.297 524 H C 0.684 175.696 175.328 -0.528 0.000 1.075 524 H CA 0.875 56.594 56.048 -0.548 0.000 1.342 524 H CB -0.037 29.217 29.762 -0.846 0.000 1.395 524 H HN 0.412 nan 8.280 nan 0.000 0.530 525 W N 1.797 123.041 121.300 -0.092 0.000 1.496 525 W HA 0.230 4.891 4.660 0.000 0.000 0.422 525 W C 1.151 177.459 176.519 -0.352 0.000 0.638 525 W CA -0.220 56.986 57.345 -0.232 0.000 2.105 525 W CB -0.093 29.275 29.460 -0.153 0.000 1.639 525 W HN 0.023 nan 8.180 nan 0.000 0.304 526 T N 0.323 114.652 114.554 -0.376 0.000 2.665 526 T HA -0.321 4.029 4.350 0.000 0.000 0.268 526 T C 1.719 176.255 174.700 -0.274 0.000 1.035 526 T CA 1.886 63.800 62.100 -0.310 0.000 1.151 526 T CB -0.018 68.654 68.868 -0.327 0.000 0.862 526 T HN 0.304 nan 8.240 nan 0.000 0.438 527 Q N 0.399 119.964 119.800 -0.391 0.000 2.124 527 Q HA 0.097 4.437 4.340 0.000 0.000 0.202 527 Q C 2.271 178.193 176.000 -0.130 0.000 0.977 527 Q CA 1.301 56.945 55.803 -0.265 0.000 0.850 527 Q CB -0.331 28.152 28.738 -0.423 0.000 0.901 527 Q HN 0.510 nan 8.270 nan 0.000 0.429 528 M N -0.393 119.124 119.600 -0.139 0.000 2.334 528 M HA -0.080 4.400 4.480 0.000 0.000 0.266 528 M C 1.300 177.541 176.300 -0.098 0.000 1.082 528 M CA 0.899 56.163 55.300 -0.060 0.000 1.141 528 M CB 0.033 32.569 32.600 -0.107 0.000 1.380 528 M HN 0.173 nan 8.290 nan 0.000 0.440 529 D N 0.821 121.168 120.400 -0.089 0.000 2.110 529 D HA -0.050 4.590 4.640 0.000 0.000 0.202 529 D C 0.638 176.865 176.300 -0.121 0.000 0.975 529 D CA 1.159 55.114 54.000 -0.074 0.000 0.839 529 D CB 0.466 41.241 40.800 -0.042 0.000 0.996 529 D HN 0.000 nan 8.370 nan 0.000 0.464 530 K N 0.527 120.843 120.400 -0.141 0.000 3.206 530 K HA 0.217 4.537 4.320 0.000 0.000 0.180 530 K C -2.060 174.447 176.600 -0.155 0.000 1.088 530 K CA -1.296 54.905 56.287 -0.143 0.000 0.872 530 K CB 1.944 34.373 32.500 -0.119 0.000 0.976 530 K HN 0.153 nan 8.250 nan 0.000 0.564 531 P HA -0.135 nan 4.420 nan 0.000 0.217 531 P C 1.122 178.348 177.300 -0.124 0.000 1.150 531 P CA 1.292 64.269 63.100 -0.204 0.000 0.832 531 P CB 0.211 31.606 31.700 -0.508 0.000 0.787 532 T N 0.299 114.768 114.554 -0.142 0.000 2.746 532 T HA -0.147 4.203 4.350 0.000 0.000 0.267 532 T C 1.715 176.388 174.700 -0.045 0.000 1.039 532 T CA 1.696 63.749 62.100 -0.078 0.000 1.142 532 T CB -0.586 68.235 68.868 -0.079 0.000 0.866 532 T HN 0.195 nan 8.240 nan 0.000 0.444 533 E N 0.574 120.740 120.200 -0.057 0.000 2.072 533 E HA -0.032 4.318 4.350 0.000 0.000 0.191 533 E C 2.379 178.964 176.600 -0.024 0.000 0.985 533 E CA 0.480 56.856 56.400 -0.040 0.000 0.801 533 E CB -0.667 28.998 29.700 -0.058 0.000 0.750 533 E HN 0.209 nan 8.360 nan 0.000 0.452 534 V N 1.589 121.484 119.914 -0.032 0.000 2.252 534 V HA -0.364 3.756 4.120 0.000 0.000 0.249 534 V C 1.735 177.849 176.094 0.033 0.000 1.056 534 V CA 2.277 64.576 62.300 -0.002 0.000 1.022 534 V CB -0.731 31.092 31.823 -0.000 0.000 0.641 534 V HN 0.337 nan 8.190 nan 0.000 0.445 535 N N -0.545 118.176 118.700 0.035 0.000 2.069 535 N HA -0.257 4.483 4.740 0.000 0.000 0.191 535 N C 2.026 177.567 175.510 0.053 0.000 1.031 535 N CA 1.258 54.341 53.050 0.055 0.000 0.852 535 N CB -0.195 38.323 38.487 0.051 0.000 1.018 535 N HN 0.450 nan 8.380 nan 0.000 0.423 536 Q N 1.414 121.237 119.800 0.037 0.000 2.050 536 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 536 Q C 2.074 178.110 176.000 0.060 0.000 0.980 536 Q CA 1.347 57.176 55.803 0.043 0.000 0.840 536 Q CB -0.195 28.558 28.738 0.026 0.000 0.898 536 Q HN 0.448 nan 8.270 nan 0.000 0.424 537 I N 0.535 121.135 120.570 0.051 0.000 2.179 537 I HA -0.320 3.850 4.170 0.000 0.000 0.242 537 I C 2.436 178.618 176.117 0.109 0.000 1.088 537 I CA 0.884 62.222 61.300 0.063 0.000 1.357 537 I CB -0.264 37.751 38.000 0.024 0.000 1.051 537 I HN 0.172 nan 8.210 nan 0.000 0.409 538 L N 0.185 121.466 121.223 0.096 0.000 2.027 538 L HA -0.203 4.137 4.340 0.000 0.000 0.206 538 L C 2.532 179.499 176.870 0.161 0.000 1.074 538 L CA 1.459 56.387 54.840 0.146 0.000 0.745 538 L CB -0.485 41.628 42.059 0.089 0.000 0.898 538 L HN 0.210 nan 8.230 nan 0.000 0.433 539 I N 0.022 120.653 120.570 0.101 0.000 2.179 539 I HA -0.339 3.831 4.170 0.000 0.000 0.242 539 I C 2.732 178.917 176.117 0.114 0.000 1.088 539 I CA 1.412 62.768 61.300 0.093 0.000 1.357 539 I CB -0.355 37.705 38.000 0.101 0.000 1.051 539 I HN 0.255 nan 8.210 nan 0.000 0.409 540 K N 0.330 120.804 120.400 0.123 0.000 2.044 540 K HA -0.285 4.035 4.320 0.000 0.000 0.210 540 K C 2.167 178.863 176.600 0.159 0.000 1.049 540 K CA 2.242 58.604 56.287 0.124 0.000 0.927 540 K CB -0.361 32.209 32.500 0.118 0.000 0.713 540 K HN 0.383 nan 8.250 nan 0.000 0.443 541 W N 1.366 122.670 121.300 0.007 0.000 2.407 541 W HA -0.106 4.554 4.660 0.000 0.000 0.305 541 W C 1.524 178.037 176.519 -0.009 0.000 1.196 541 W CA 1.156 58.504 57.345 0.004 0.000 1.311 541 W CB -0.385 29.074 29.460 -0.000 0.000 1.135 541 W HN 0.012 nan 8.180 nan 0.000 0.514 542 L N 0.640 121.788 121.223 -0.124 0.000 2.013 542 L HA -0.279 4.061 4.340 0.000 0.000 0.212 542 L C 2.158 178.918 176.870 -0.183 0.000 1.073 542 L CA 1.925 56.523 54.840 -0.404 0.000 0.753 542 L CB -0.947 40.809 42.059 -0.504 0.000 0.890 542 L HN -0.086 nan 8.230 nan 0.000 0.432 543 D N -0.889 119.510 120.400 -0.002 0.000 2.219 543 D HA -0.123 4.518 4.640 0.000 0.000 0.205 543 D C 2.337 178.621 176.300 -0.026 0.000 0.970 543 D CA 1.494 55.526 54.000 0.054 0.000 0.851 543 D CB 0.063 40.912 40.800 0.082 0.000 0.943 543 D HN 0.394 nan 8.370 nan 0.000 0.488 544 S N -1.026 114.628 115.700 -0.077 0.000 2.468 544 S HA 0.045 4.515 4.470 0.000 0.000 0.226 544 S C 0.582 175.095 174.600 -0.146 0.000 1.051 544 S CA -0.027 58.128 58.200 -0.075 0.000 0.943 544 S CB 0.558 63.746 63.200 -0.018 0.000 0.810 544 S HN -0.074 nan 8.310 nan 0.000 0.509 545 D N 0.000 120.205 120.400 -0.324 0.000 6.856 545 D HA 0.000 4.640 4.640 0.000 0.000 0.175 545 D CA 0.000 53.765 54.000 -0.392 0.000 0.868 545 D CB 0.000 40.514 40.800 -0.477 0.000 0.688 545 D HN 0.000 nan 8.370 nan 0.000 0.683