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 1e0j_1_C DATA FIRST_RESID 262 DATA SEQUENCE PDGVVSALSL RERIREHLSS EESVGLLFSG CTGINDKTLG ARGGEVIMVT DATA SEQUENCE SGSGMGKSTF VRQQALQWGT AMGKKVGLAM LEESVEETAE DLIGLHNRVR DATA SEQUENCE LRQSDSLKRE IIENGKFDQW FDELFGNDTF HLYDSFAEAE TDRLLAKLAY DATA SEQUENCE MRSGLGCDVI ILDHISIVVS ASGESDERKM IDNLMTKLKG FAKSTGVVLV DATA SEQUENCE VICHLKNPDK GKAHEEGRPV SITDLRGSGA LRQLSDTIIA LERNQQGDMP DATA SEQUENCE NLVLVRILKC RFTGDTGIAG YMEYNKETGW LEPSSYSG 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 262 P HA 0.000 nan 4.420 nan 0.000 0.216 262 P C 0.000 177.299 177.300 -0.002 0.000 1.155 262 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 262 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 263 D N 0.999 121.398 120.400 -0.003 0.000 2.349 263 D HA 0.557 5.197 4.640 -0.000 0.000 0.232 263 D C 0.963 177.260 176.300 -0.004 0.000 1.071 263 D CA -0.258 53.740 54.000 -0.003 0.000 0.832 263 D CB 1.613 42.411 40.800 -0.003 0.000 1.086 263 D HN 0.376 nan 8.370 nan 0.000 0.504 264 G N 0.736 109.533 108.800 -0.005 0.000 4.385 264 G HA2 0.163 4.123 3.960 -0.000 0.000 0.283 264 G HA3 0.163 4.123 3.960 -0.000 0.000 0.283 264 G C -0.318 174.578 174.900 -0.007 0.000 1.020 264 G CA -0.190 44.907 45.100 -0.006 0.000 0.790 264 G HN 0.354 nan 8.290 nan 0.000 0.420 265 V N 2.461 122.371 119.914 -0.007 0.000 2.322 265 V HA 0.273 4.393 4.120 -0.000 0.000 0.258 265 V C 0.195 176.285 176.094 -0.008 0.000 1.074 265 V CA -0.428 61.867 62.300 -0.007 0.000 0.909 265 V CB 0.955 32.774 31.823 -0.006 0.000 1.090 265 V HN 0.081 nan 8.190 nan 0.000 0.486 266 V N 4.710 124.618 119.914 -0.010 0.000 2.509 266 V HA 0.396 4.516 4.120 -0.000 0.000 0.284 266 V C 0.641 176.729 176.094 -0.010 0.000 1.047 266 V CA -0.391 61.903 62.300 -0.010 0.000 0.952 266 V CB 1.880 33.695 31.823 -0.013 0.000 0.988 266 V HN 0.909 nan 8.190 nan 0.000 0.469 267 S N 3.412 119.107 115.700 -0.009 0.000 2.537 267 S HA 0.524 4.994 4.470 -0.000 0.000 0.275 267 S C 1.229 175.824 174.600 -0.009 0.000 1.272 267 S CA -0.048 58.148 58.200 -0.008 0.000 1.050 267 S CB 1.603 64.800 63.200 -0.006 0.000 0.961 267 S HN 1.120 nan 8.310 nan 0.000 0.496 268 A N 3.408 126.223 122.820 -0.009 0.000 1.958 268 A HA -0.094 4.226 4.320 -0.000 0.000 0.221 268 A C 2.026 179.606 177.584 -0.006 0.000 1.178 268 A CA 1.600 53.632 52.037 -0.009 0.000 0.642 268 A CB -1.040 17.955 19.000 -0.009 0.000 0.816 268 A HN 0.915 nan 8.150 nan 0.000 0.453 269 L N 0.300 121.521 121.223 -0.005 0.000 2.042 269 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 269 L C 2.648 179.517 176.870 -0.002 0.000 1.076 269 L CA 1.707 56.546 54.840 -0.003 0.000 0.749 269 L CB -0.403 41.655 42.059 -0.002 0.000 0.893 269 L HN 0.616 nan 8.230 nan 0.000 0.432 270 S N -0.965 114.733 115.700 -0.004 0.000 2.720 270 S HA 0.049 4.519 4.470 -0.000 0.000 0.222 270 S C 1.235 175.833 174.600 -0.004 0.000 0.958 270 S CA 0.221 58.419 58.200 -0.003 0.000 0.943 270 S CB -0.325 62.872 63.200 -0.004 0.000 0.779 270 S HN 0.399 nan 8.310 nan 0.000 0.526 271 L N 0.044 121.264 121.223 -0.005 0.000 2.728 271 L HA 0.395 4.735 4.340 -0.000 0.000 0.238 271 L C 2.318 179.189 176.870 0.002 0.000 1.143 271 L CA -0.321 54.515 54.840 -0.006 0.000 0.937 271 L CB -0.127 41.923 42.059 -0.014 0.000 1.225 271 L HN 0.226 nan 8.230 nan 0.000 0.507 272 R N 0.935 121.438 120.500 0.004 0.000 2.136 272 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 272 R C 2.010 178.318 176.300 0.014 0.000 1.131 272 R CA 2.041 58.146 56.100 0.009 0.000 0.937 272 R CB 0.114 30.418 30.300 0.006 0.000 0.863 272 R HN 0.255 nan 8.270 nan 0.000 0.435 273 E N 0.142 120.349 120.200 0.011 0.000 2.015 273 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 273 E C 2.105 178.718 176.600 0.022 0.000 0.991 273 E CA 0.946 57.354 56.400 0.015 0.000 0.802 273 E CB -0.367 29.338 29.700 0.010 0.000 0.759 273 E HN 0.325 nan 8.360 nan 0.000 0.447 274 R N 0.328 120.838 120.500 0.017 0.000 2.134 274 R HA -0.180 4.160 4.340 -0.000 0.000 0.248 274 R C 2.547 178.874 176.300 0.045 0.000 1.143 274 R CA 1.535 57.647 56.100 0.020 0.000 0.957 274 R CB -0.674 29.626 30.300 -0.000 0.000 0.867 274 R HN 0.237 nan 8.270 nan 0.000 0.441 275 I N -0.133 120.461 120.570 0.040 0.000 2.142 275 I HA -0.318 3.852 4.170 -0.000 0.000 0.240 275 I C 2.836 179.020 176.117 0.111 0.000 1.078 275 I CA 1.304 62.650 61.300 0.077 0.000 1.343 275 I CB -0.415 37.612 38.000 0.046 0.000 1.046 275 I HN 0.221 nan 8.210 nan 0.000 0.405 276 R N 1.140 121.677 120.500 0.061 0.000 2.097 276 R HA -0.254 4.086 4.340 -0.000 0.000 0.236 276 R C 2.343 178.671 176.300 0.047 0.000 1.135 276 R CA 1.930 58.056 56.100 0.044 0.000 0.934 276 R CB -0.377 29.938 30.300 0.025 0.000 0.846 276 R HN 0.215 nan 8.270 nan 0.000 0.431 277 E N -0.140 120.089 120.200 0.049 0.000 2.187 277 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 277 E C 1.723 178.365 176.600 0.069 0.000 1.004 277 E CA 1.760 58.187 56.400 0.045 0.000 0.813 277 E CB -0.281 29.444 29.700 0.042 0.000 0.736 277 E HN 0.509 nan 8.360 nan 0.000 0.468 278 H N 0.278 119.347 119.070 -0.002 0.000 2.261 278 H HA -0.012 4.544 4.556 -0.000 0.000 0.301 278 H C 2.330 177.660 175.328 0.003 0.000 1.067 278 H CA 1.936 57.984 56.048 0.000 0.000 1.297 278 H CB -0.589 29.174 29.762 0.002 0.000 1.377 278 H HN 0.054 nan 8.280 nan 0.000 0.492 279 L N 0.539 121.689 121.223 -0.121 0.000 2.089 279 L HA -0.158 4.182 4.340 -0.000 0.000 0.213 279 L C 0.878 177.667 176.870 -0.135 0.000 1.079 279 L CA 1.225 55.964 54.840 -0.168 0.000 0.758 279 L CB -0.645 41.391 42.059 -0.039 0.000 0.891 279 L HN 0.301 nan 8.230 nan 0.000 0.433 280 S N -1.047 114.606 115.700 -0.079 0.000 2.489 280 S HA 0.327 4.797 4.470 -0.000 0.000 0.277 280 S C 0.574 175.133 174.600 -0.069 0.000 1.230 280 S CA -0.423 57.742 58.200 -0.058 0.000 1.053 280 S CB 1.555 64.738 63.200 -0.030 0.000 0.955 280 S HN 0.234 nan 8.310 nan 0.000 0.488 281 S N 0.232 115.891 115.700 -0.068 0.000 3.749 281 S HA -0.158 4.312 4.470 -0.000 0.000 0.348 281 S C -0.215 174.333 174.600 -0.088 0.000 1.045 281 S CA 1.123 59.284 58.200 -0.065 0.000 1.051 281 S CB -1.413 61.760 63.200 -0.045 0.000 0.898 281 S HN 1.018 nan 8.310 nan 0.000 0.472 282 E N 1.348 121.471 120.200 -0.130 0.000 2.437 282 E HA 0.451 4.801 4.350 -0.000 0.000 0.238 282 E C -0.514 176.020 176.600 -0.111 0.000 0.969 282 E CA -0.416 55.879 56.400 -0.175 0.000 0.759 282 E CB 0.595 30.030 29.700 -0.441 0.000 1.283 282 E HN 0.440 nan 8.360 nan 0.000 0.416 283 E N 1.722 121.872 120.200 -0.083 0.000 2.290 283 E HA 0.112 4.462 4.350 -0.000 0.000 0.277 283 E C 0.349 176.904 176.600 -0.075 0.000 1.035 283 E CA 0.242 56.596 56.400 -0.078 0.000 0.873 283 E CB 0.955 30.596 29.700 -0.100 0.000 1.029 283 E HN 0.635 nan 8.360 nan 0.000 0.419 284 S N 2.121 117.802 115.700 -0.031 0.000 2.502 284 S HA 0.092 4.562 4.470 -0.000 0.000 0.215 284 S C 0.329 174.832 174.600 -0.162 0.000 1.009 284 S CA -0.359 57.846 58.200 0.009 0.000 0.908 284 S CB 0.647 64.032 63.200 0.307 0.000 0.801 284 S HN 0.188 nan 8.310 nan 0.000 0.505 285 V N 1.698 121.550 119.914 -0.103 0.000 2.349 285 V HA 0.800 4.920 4.120 -0.000 0.000 0.284 285 V C 0.207 176.220 176.094 -0.135 0.000 1.014 285 V CA -0.077 62.160 62.300 -0.105 0.000 0.826 285 V CB 0.744 32.549 31.823 -0.029 0.000 1.009 285 V HN 0.494 nan 8.190 nan 0.000 0.431 286 G N 2.968 111.653 108.800 -0.192 0.000 2.706 286 G HA2 0.607 4.567 3.960 -0.000 0.000 0.297 286 G HA3 0.607 4.567 3.960 -0.000 0.000 0.297 286 G C -1.077 173.655 174.900 -0.280 0.000 1.403 286 G CA -1.205 43.765 45.100 -0.216 0.000 0.954 286 G HN 0.623 nan 8.290 nan 0.000 0.500 287 L N 0.042 121.085 121.223 -0.299 0.000 3.460 287 L HA -0.187 4.153 4.340 -0.000 0.000 0.626 287 L C 0.002 176.708 176.870 -0.272 0.000 1.036 287 L CA 0.275 54.867 54.840 -0.414 0.000 1.167 287 L CB -1.102 40.434 42.059 -0.871 0.000 1.331 287 L HN 0.525 nan 8.230 nan 0.000 0.754 288 L N 3.386 124.583 121.223 -0.043 0.000 2.375 288 L HA 0.512 4.852 4.340 -0.000 0.000 0.271 288 L C 0.574 177.519 176.870 0.125 0.000 1.107 288 L CA -0.336 54.515 54.840 0.019 0.000 0.806 288 L CB 0.337 42.448 42.059 0.087 0.000 1.146 288 L HN 0.126 nan 8.230 nan 0.000 0.447 289 F N -0.178 119.925 119.950 0.255 0.000 2.406 289 F HA 0.312 4.839 4.527 -0.000 0.000 0.327 289 F C 0.927 176.754 175.800 0.045 0.000 1.153 289 F CA 0.141 58.230 58.000 0.149 0.000 1.218 289 F CB 0.857 39.959 39.000 0.170 0.000 1.215 289 F HN 0.365 nan 8.300 nan 0.000 0.570 290 S N 0.147 115.902 115.700 0.091 0.000 2.473 290 S HA 0.580 5.050 4.470 -0.000 0.000 0.307 290 S C 0.478 175.133 174.600 0.091 0.000 1.094 290 S CA 0.028 58.268 58.200 0.066 0.000 1.070 290 S CB 1.242 64.440 63.200 -0.003 0.000 1.019 290 S HN 1.018 nan 8.310 nan 0.000 0.480 291 G N 1.425 110.317 108.800 0.152 0.000 2.205 291 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.180 291 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.180 291 G C 0.035 175.049 174.900 0.190 0.000 1.004 291 G CA -0.093 45.119 45.100 0.188 0.000 0.670 291 G HN 1.352 nan 8.290 nan 0.000 0.496 292 C N 2.167 121.576 119.300 0.181 0.000 2.965 292 C HA 0.545 5.005 4.460 -0.000 0.000 0.382 292 C C 0.797 175.874 174.990 0.145 0.000 0.998 292 C CA 0.609 59.720 59.018 0.154 0.000 1.289 292 C CB -0.794 27.033 27.740 0.146 0.000 1.592 292 C HN 1.416 nan 8.230 nan 0.000 0.507 293 T N 1.729 116.360 114.554 0.127 0.000 2.724 293 T HA 0.493 4.843 4.350 -0.000 0.000 0.324 293 T C 1.478 176.240 174.700 0.104 0.000 1.071 293 T CA 1.083 63.256 62.100 0.121 0.000 1.061 293 T CB 1.164 70.091 68.868 0.097 0.000 0.990 293 T HN 2.573 nan 8.240 nan 0.000 0.543 294 G N 0.847 109.705 108.800 0.097 0.000 2.490 294 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.214 294 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.214 294 G C 0.781 175.716 174.900 0.058 0.000 1.151 294 G CA 0.241 45.382 45.100 0.068 0.000 0.684 294 G HN 0.727 nan 8.290 nan 0.000 0.518 295 I N 2.266 122.871 120.570 0.059 0.000 2.226 295 I HA -0.018 4.152 4.170 -0.000 0.000 0.245 295 I C 2.297 178.493 176.117 0.132 0.000 1.100 295 I CA 2.303 63.610 61.300 0.011 0.000 1.374 295 I CB -0.470 37.488 38.000 -0.070 0.000 1.057 295 I HN 0.488 nan 8.210 nan 0.000 0.413 296 N N 0.001 118.829 118.700 0.214 0.000 2.309 296 N HA -0.167 4.573 4.740 -0.000 0.000 0.182 296 N C 1.312 176.914 175.510 0.152 0.000 1.018 296 N CA 0.916 54.107 53.050 0.235 0.000 0.876 296 N CB -0.033 38.584 38.487 0.217 0.000 0.972 296 N HN 0.304 nan 8.380 nan 0.000 0.434 297 D N 0.909 121.377 120.400 0.114 0.000 2.097 297 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 297 D C 1.402 177.754 176.300 0.087 0.000 0.984 297 D CA 1.168 55.221 54.000 0.089 0.000 0.826 297 D CB 0.021 40.862 40.800 0.069 0.000 0.973 297 D HN 0.235 nan 8.370 nan 0.000 0.460 298 K N -0.409 120.038 120.400 0.079 0.000 2.400 298 K HA 0.033 4.353 4.320 -0.000 0.000 0.194 298 K C 1.542 178.206 176.600 0.107 0.000 1.033 298 K CA 0.925 57.255 56.287 0.072 0.000 1.021 298 K CB 0.480 33.003 32.500 0.037 0.000 0.808 298 K HN 0.219 nan 8.250 nan 0.000 0.505 299 T N -2.804 111.836 114.554 0.143 0.000 2.958 299 T HA 0.179 4.529 4.350 -0.000 0.000 0.256 299 T C 0.806 175.618 174.700 0.187 0.000 0.983 299 T CA -0.357 61.854 62.100 0.185 0.000 0.924 299 T CB 0.106 69.111 68.868 0.228 0.000 1.136 299 T HN 0.107 nan 8.240 nan 0.000 0.506 300 L N 1.164 122.487 121.223 0.167 0.000 3.865 300 L HA -0.090 4.250 4.340 -0.000 0.000 0.408 300 L C 1.025 177.916 176.870 0.035 0.000 1.209 300 L CA 0.392 55.299 54.840 0.112 0.000 0.940 300 L CB -1.960 40.185 42.059 0.144 0.000 1.971 300 L HN 1.053 nan 8.230 nan 0.000 0.899 301 G N -1.303 107.571 108.800 0.124 0.000 2.681 301 G HA2 0.138 4.098 3.960 -0.000 0.000 0.220 301 G HA3 0.138 4.098 3.960 -0.000 0.000 0.220 301 G C -0.177 174.672 174.900 -0.085 0.000 1.353 301 G CA -0.295 44.802 45.100 -0.006 0.000 0.872 301 G HN 1.411 nan 8.290 nan 0.000 0.557 302 A N 0.053 122.681 122.820 -0.320 0.000 2.256 302 A HA 0.807 5.127 4.320 -0.000 0.000 0.317 302 A C 0.424 177.807 177.584 -0.335 0.000 1.318 302 A CA -0.003 51.861 52.037 -0.289 0.000 0.894 302 A CB 0.879 19.633 19.000 -0.411 0.000 1.165 302 A HN 0.858 nan 8.150 nan 0.000 0.525 303 R N 1.217 121.533 120.500 -0.308 0.000 2.531 303 R HA 0.480 4.820 4.340 -0.000 0.000 0.273 303 R C 1.012 177.165 176.300 -0.245 0.000 1.070 303 R CA 0.893 56.805 56.100 -0.314 0.000 1.112 303 R CB 0.907 30.982 30.300 -0.376 0.000 1.049 303 R HN 0.841 nan 8.270 nan 0.000 0.508 304 G N -0.190 108.477 108.800 -0.222 0.000 2.491 304 G HA2 0.374 4.334 3.960 -0.000 0.000 0.242 304 G HA3 0.374 4.334 3.960 -0.000 0.000 0.242 304 G C 0.670 175.476 174.900 -0.158 0.000 1.266 304 G CA 0.055 45.037 45.100 -0.197 0.000 0.844 304 G HN 0.761 nan 8.290 nan 0.000 0.571 305 G N 0.372 109.073 108.800 -0.166 0.000 2.179 305 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 305 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 305 G C 0.299 175.136 174.900 -0.105 0.000 0.977 305 G CA 0.650 45.665 45.100 -0.142 0.000 0.641 305 G HN 0.776 nan 8.290 nan 0.000 0.533 306 E N -0.450 119.687 120.200 -0.105 0.000 2.242 306 E HA 0.533 4.883 4.350 -0.000 0.000 0.275 306 E C -0.283 176.293 176.600 -0.039 0.000 1.002 306 E CA -0.682 55.681 56.400 -0.060 0.000 0.841 306 E CB 1.933 31.592 29.700 -0.068 0.000 1.109 306 E HN 0.061 nan 8.360 nan 0.000 0.394 307 V N 5.162 125.076 119.914 0.000 0.000 2.328 307 V HA 0.195 4.315 4.120 -0.000 0.000 0.278 307 V C -0.321 175.806 176.094 0.054 0.000 1.021 307 V CA -0.634 61.681 62.300 0.025 0.000 0.838 307 V CB 0.761 32.604 31.823 0.033 0.000 0.999 307 V HN 0.514 nan 8.190 nan 0.000 0.447 308 I N 5.866 126.485 120.570 0.082 0.000 2.315 308 I HA 0.425 4.595 4.170 -0.000 0.000 0.291 308 I C -0.002 176.186 176.117 0.117 0.000 1.006 308 I CA -0.492 60.887 61.300 0.132 0.000 1.265 308 I CB 1.210 39.348 38.000 0.230 0.000 1.387 308 I HN 0.582 nan 8.210 nan 0.000 0.475 309 M N 7.379 127.028 119.600 0.081 0.000 2.268 309 M HA 0.540 5.020 4.480 -0.000 0.000 0.344 309 M C -1.068 175.241 176.300 0.014 0.000 1.106 309 M CA -0.271 55.054 55.300 0.041 0.000 1.010 309 M CB 1.468 34.077 32.600 0.014 0.000 1.649 309 M HN 0.291 nan 8.290 nan 0.000 0.443 310 V N 3.455 123.367 119.914 -0.003 0.000 2.588 310 V HA 0.807 4.927 4.120 -0.000 0.000 0.304 310 V C -0.402 175.618 176.094 -0.124 0.000 1.042 310 V CA -0.545 61.721 62.300 -0.057 0.000 0.877 310 V CB 1.865 33.707 31.823 0.032 0.000 0.996 310 V HN 0.892 nan 8.190 nan 0.000 0.425 311 T N 2.411 116.856 114.554 -0.181 0.000 2.816 311 T HA 0.873 5.223 4.350 -0.000 0.000 0.299 311 T C -0.878 173.670 174.700 -0.253 0.000 1.230 311 T CA 0.375 62.340 62.100 -0.225 0.000 1.007 311 T CB 1.986 70.739 68.868 -0.193 0.000 1.289 311 T HN 1.438 nan 8.240 nan 0.000 0.508 312 S N 0.127 115.660 115.700 -0.278 0.000 2.663 312 S HA 0.619 5.089 4.470 -0.000 0.000 0.264 312 S C 0.092 174.521 174.600 -0.286 0.000 1.112 312 S CA -0.437 57.592 58.200 -0.286 0.000 0.823 312 S CB 0.199 63.255 63.200 -0.241 0.000 1.111 312 S HN 1.319 nan 8.310 nan 0.000 0.476 313 G N 0.571 109.212 108.800 -0.265 0.000 2.554 313 G HA2 0.421 4.381 3.960 -0.000 0.000 0.238 313 G HA3 0.421 4.381 3.960 -0.000 0.000 0.238 313 G C 0.098 174.964 174.900 -0.056 0.000 1.259 313 G CA 0.107 45.124 45.100 -0.139 0.000 0.843 313 G HN 1.185 nan 8.290 nan 0.000 0.582 314 S N 0.010 115.731 115.700 0.036 0.000 2.555 314 S HA 0.378 4.848 4.470 -0.000 0.000 0.293 314 S C 1.425 176.040 174.600 0.025 0.000 1.248 314 S CA 1.105 59.350 58.200 0.075 0.000 1.096 314 S CB -0.417 62.852 63.200 0.115 0.000 0.881 314 S HN 2.170 nan 8.310 nan 0.000 0.498 315 G N 4.758 113.558 108.800 0.000 0.000 2.212 315 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.255 315 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.255 315 G C 0.252 175.107 174.900 -0.075 0.000 1.062 315 G CA 0.514 45.596 45.100 -0.029 0.000 0.815 315 G HN 0.698 nan 8.290 nan 0.000 0.497 316 M N -0.976 118.561 119.600 -0.105 0.000 2.292 316 M HA 0.433 4.912 4.480 -0.000 0.000 0.286 316 M C 1.860 178.056 176.300 -0.173 0.000 1.002 316 M CA 1.345 56.568 55.300 -0.129 0.000 1.029 316 M CB 1.148 33.684 32.600 -0.107 0.000 1.537 316 M HN 0.835 nan 8.290 nan 0.000 0.543 317 G N 0.004 108.698 108.800 -0.176 0.000 3.724 317 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.212 317 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.212 317 G C 0.853 175.689 174.900 -0.108 0.000 0.928 317 G CA -0.113 44.886 45.100 -0.168 0.000 0.879 317 G HN 0.252 nan 8.290 nan 0.000 0.424 318 K N 1.396 121.715 120.400 -0.135 0.000 1.998 318 K HA -0.183 4.137 4.320 -0.000 0.000 0.228 318 K C 2.491 179.078 176.600 -0.021 0.000 1.053 318 K CA 2.104 58.332 56.287 -0.098 0.000 0.988 318 K CB -0.764 31.628 32.500 -0.179 0.000 0.735 318 K HN 0.224 nan 8.250 nan 0.000 0.448 319 S N 0.652 116.317 115.700 -0.058 0.000 2.369 319 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 319 S C 2.215 176.782 174.600 -0.054 0.000 1.043 319 S CA 2.151 60.329 58.200 -0.038 0.000 1.074 319 S CB -0.657 62.526 63.200 -0.029 0.000 0.962 319 S HN 0.415 nan 8.310 nan 0.000 0.433 320 T N 1.850 116.353 114.554 -0.084 0.000 2.652 320 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 320 T C 1.430 176.058 174.700 -0.121 0.000 1.039 320 T CA 1.511 63.535 62.100 -0.127 0.000 1.153 320 T CB -0.592 68.178 68.868 -0.164 0.000 0.863 320 T HN 0.382 nan 8.240 nan 0.000 0.428 321 F N 2.048 121.884 119.950 -0.191 0.000 2.025 321 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 321 F C 2.363 178.055 175.800 -0.180 0.000 1.132 321 F CA 1.194 59.089 58.000 -0.174 0.000 1.191 321 F CB -0.881 38.032 39.000 -0.145 0.000 0.963 321 F HN -0.096 nan 8.300 nan 0.000 0.481 322 V N 0.717 120.607 119.914 -0.040 0.000 2.252 322 V HA -0.370 3.750 4.120 -0.000 0.000 0.249 322 V C 2.573 178.527 176.094 -0.234 0.000 1.056 322 V CA 2.482 64.710 62.300 -0.120 0.000 1.022 322 V CB -0.783 31.067 31.823 0.045 0.000 0.641 322 V HN 0.331 nan 8.190 nan 0.000 0.445 323 R N -0.696 119.691 120.500 -0.188 0.000 2.139 323 R HA -0.216 4.124 4.340 -0.000 0.000 0.243 323 R C 2.361 178.454 176.300 -0.345 0.000 1.145 323 R CA 1.722 57.696 56.100 -0.209 0.000 0.976 323 R CB -0.169 30.023 30.300 -0.180 0.000 0.866 323 R HN 0.619 nan 8.270 nan 0.000 0.449 324 Q N -1.047 118.462 119.800 -0.486 0.000 2.187 324 Q HA -0.136 4.204 4.340 -0.000 0.000 0.199 324 Q C 1.945 177.584 176.000 -0.602 0.000 0.957 324 Q CA 0.971 56.393 55.803 -0.635 0.000 0.857 324 Q CB 0.232 28.535 28.738 -0.725 0.000 0.929 324 Q HN 0.218 nan 8.270 nan 0.000 0.453 325 Q N 0.156 119.494 119.800 -0.771 0.000 2.123 325 Q HA -0.041 4.299 4.340 -0.000 0.000 0.199 325 Q C 1.852 177.195 176.000 -1.094 0.000 0.966 325 Q CA 1.517 56.566 55.803 -1.256 0.000 0.845 325 Q CB -0.303 27.520 28.738 -1.525 0.000 0.907 325 Q HN 0.393 nan 8.270 nan 0.000 0.439 326 A N -0.127 122.418 122.820 -0.459 0.000 1.933 326 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 326 A C 1.982 179.641 177.584 0.126 0.000 1.175 326 A CA 1.285 53.335 52.037 0.022 0.000 0.628 326 A CB -0.662 18.400 19.000 0.103 0.000 0.814 326 A HN 0.380 nan 8.150 nan 0.000 0.444 327 L N -0.795 120.392 121.223 -0.060 0.000 2.005 327 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 327 L C 2.571 179.473 176.870 0.054 0.000 1.072 327 L CA 2.556 57.409 54.840 0.022 0.000 0.744 327 L CB -0.655 41.336 42.059 -0.113 0.000 0.895 327 L HN 0.469 nan 8.230 nan 0.000 0.433 328 Q N -1.233 118.515 119.800 -0.087 0.000 2.050 328 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 328 Q C 1.990 178.021 176.000 0.052 0.000 0.980 328 Q CA 2.174 57.956 55.803 -0.035 0.000 0.840 328 Q CB -0.440 28.215 28.738 -0.138 0.000 0.898 328 Q HN 0.534 nan 8.270 nan 0.000 0.424 329 W N -0.562 120.726 121.300 -0.020 0.000 2.342 329 W HA 0.032 4.692 4.660 -0.000 0.000 0.297 329 W C 2.022 178.477 176.519 -0.105 0.000 1.213 329 W CA 1.270 58.573 57.345 -0.070 0.000 1.251 329 W CB -1.185 28.222 29.460 -0.089 0.000 1.136 329 W HN 0.373 nan 8.180 nan 0.000 0.526 330 G N -1.513 107.355 108.800 0.113 0.000 2.813 330 G HA2 0.030 3.990 3.960 -0.000 0.000 0.209 330 G HA3 0.030 3.990 3.960 -0.000 0.000 0.209 330 G C 1.160 175.958 174.900 -0.170 0.000 1.150 330 G CA 1.210 46.168 45.100 -0.237 0.000 0.785 330 G HN 0.172 nan 8.290 nan 0.000 0.535 331 T N 0.250 114.806 114.554 0.005 0.000 2.709 331 T HA 0.424 4.774 4.350 -0.000 0.000 0.174 331 T C 2.599 177.313 174.700 0.023 0.000 0.774 331 T CA 0.617 62.722 62.100 0.009 0.000 1.309 331 T CB -0.549 68.341 68.868 0.037 0.000 2.586 331 T HN 0.097 nan 8.240 nan 0.000 0.401 332 A N 1.126 123.977 122.820 0.052 0.000 1.985 332 A HA -0.152 4.168 4.320 -0.000 0.000 0.223 332 A C 1.832 179.436 177.584 0.034 0.000 1.189 332 A CA 2.041 54.105 52.037 0.044 0.000 0.658 332 A CB -0.955 18.076 19.000 0.052 0.000 0.820 332 A HN 0.597 nan 8.150 nan 0.000 0.464 333 M N -0.704 118.924 119.600 0.047 0.000 2.655 333 M HA 0.249 4.729 4.480 -0.000 0.000 0.311 333 M C 0.931 177.230 176.300 -0.002 0.000 1.229 333 M CA 0.302 55.622 55.300 0.034 0.000 0.972 333 M CB 0.318 32.965 32.600 0.078 0.000 1.366 333 M HN 0.437 nan 8.290 nan 0.000 0.500 334 G N 2.332 111.118 108.800 -0.023 0.000 2.180 334 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.259 334 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.259 334 G C -0.018 174.834 174.900 -0.081 0.000 0.806 334 G CA 0.584 45.647 45.100 -0.061 0.000 1.131 334 G HN 0.321 nan 8.290 nan 0.000 0.411 335 K N 0.102 120.446 120.400 -0.094 0.000 2.166 335 K HA 0.405 4.725 4.320 -0.000 0.000 0.245 335 K C 0.469 176.981 176.600 -0.146 0.000 0.967 335 K CA -0.847 55.374 56.287 -0.109 0.000 0.863 335 K CB 1.464 33.899 32.500 -0.109 0.000 1.107 335 K HN 0.224 nan 8.250 nan 0.000 0.436 336 K N 1.556 121.888 120.400 -0.114 0.000 2.262 336 K HA 0.253 4.573 4.320 -0.000 0.000 0.282 336 K C -0.576 175.988 176.600 -0.058 0.000 1.066 336 K CA -0.435 55.798 56.287 -0.089 0.000 0.901 336 K CB 0.899 33.389 32.500 -0.016 0.000 1.089 336 K HN 0.197 nan 8.250 nan 0.000 0.476 337 V N 2.391 122.242 119.914 -0.105 0.000 2.394 337 V HA 0.340 4.460 4.120 -0.000 0.000 0.282 337 V C 0.626 176.814 176.094 0.157 0.000 1.031 337 V CA -0.904 61.422 62.300 0.043 0.000 0.881 337 V CB 1.494 33.377 31.823 0.100 0.000 0.982 337 V HN 0.863 nan 8.190 nan 0.000 0.451 338 G N 4.843 113.748 108.800 0.176 0.000 2.343 338 G HA2 0.685 4.645 3.960 -0.000 0.000 0.319 338 G HA3 0.685 4.645 3.960 -0.000 0.000 0.319 338 G C -1.009 174.016 174.900 0.207 0.000 1.126 338 G CA -0.519 44.704 45.100 0.205 0.000 0.889 338 G HN 0.591 nan 8.290 nan 0.000 0.457 339 L N 1.514 122.865 121.223 0.213 0.000 2.341 339 L HA 0.676 5.016 4.340 -0.000 0.000 0.278 339 L C 0.296 177.279 176.870 0.190 0.000 1.005 339 L CA -0.967 53.985 54.840 0.186 0.000 0.818 339 L CB 2.458 44.616 42.059 0.165 0.000 1.259 339 L HN 0.603 nan 8.230 nan 0.000 0.418 340 A N 4.748 127.662 122.820 0.157 0.000 3.159 340 A HA 0.541 4.861 4.320 -0.000 0.000 0.330 340 A C -0.359 177.296 177.584 0.118 0.000 1.032 340 A CA -0.510 51.607 52.037 0.133 0.000 0.841 340 A CB 0.273 19.283 19.000 0.017 0.000 1.093 340 A HN 0.537 nan 8.150 nan 0.000 0.478 341 M N 3.186 122.886 119.600 0.167 0.000 2.725 341 M HA 0.200 4.680 4.480 -0.000 0.000 0.322 341 M C 0.821 177.249 176.300 0.213 0.000 1.393 341 M CA -0.172 55.225 55.300 0.163 0.000 1.452 341 M CB -0.522 32.164 32.600 0.143 0.000 1.242 341 M HN 0.601 nan 8.290 nan 0.000 0.487 342 L N 0.300 121.621 121.223 0.164 0.000 2.187 342 L HA -0.170 4.170 4.340 -0.000 0.000 0.213 342 L C 1.659 178.647 176.870 0.196 0.000 1.100 342 L CA 1.298 56.236 54.840 0.162 0.000 0.765 342 L CB -0.346 41.728 42.059 0.025 0.000 0.904 342 L HN 0.609 nan 8.230 nan 0.000 0.437 343 E N -0.047 120.267 120.200 0.191 0.000 2.465 343 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 343 E C 0.190 177.139 176.600 0.581 0.000 1.053 343 E CA -0.089 56.431 56.400 0.199 0.000 0.869 343 E CB 0.397 30.168 29.700 0.118 0.000 0.977 343 E HN 0.566 nan 8.360 nan 0.000 0.483 344 E N -0.537 120.010 120.200 0.579 0.000 2.433 344 E HA 0.326 4.676 4.350 -0.000 0.000 0.278 344 E C -0.796 175.765 176.600 -0.065 0.000 0.976 344 E CA -0.968 55.604 56.400 0.286 0.000 0.793 344 E CB 1.258 31.045 29.700 0.146 0.000 1.311 344 E HN -0.035 nan 8.360 nan 0.000 0.460 345 S N 0.306 115.765 115.700 -0.401 0.000 2.601 345 S HA 0.149 4.619 4.470 -0.000 0.000 0.271 345 S C 1.549 176.079 174.600 -0.116 0.000 1.305 345 S CA -0.222 57.773 58.200 -0.341 0.000 1.022 345 S CB 1.261 64.206 63.200 -0.424 0.000 0.940 345 S HN 0.958 nan 8.310 nan 0.000 0.525 346 V N 0.277 120.148 119.914 -0.072 0.000 2.282 346 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 346 V C 2.399 178.483 176.094 -0.017 0.000 1.057 346 V CA 2.049 64.333 62.300 -0.026 0.000 1.032 346 V CB -1.441 30.366 31.823 -0.026 0.000 0.645 346 V HN 0.953 nan 8.190 nan 0.000 0.447 347 E N 0.560 120.746 120.200 -0.023 0.000 2.150 347 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 347 E C 2.107 178.725 176.600 0.029 0.000 0.985 347 E CA 1.671 58.082 56.400 0.018 0.000 0.814 347 E CB -0.396 29.303 29.700 -0.002 0.000 0.752 347 E HN 0.836 nan 8.360 nan 0.000 0.466 348 E N 0.784 120.975 120.200 -0.015 0.000 2.031 348 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 348 E C 2.250 178.868 176.600 0.029 0.000 0.994 348 E CA 2.035 58.434 56.400 -0.002 0.000 0.800 348 E CB -0.035 29.638 29.700 -0.045 0.000 0.752 348 E HN 0.361 nan 8.360 nan 0.000 0.447 349 T N -0.973 113.596 114.554 0.024 0.000 2.867 349 T HA -0.017 4.333 4.350 -0.000 0.000 0.268 349 T C 1.853 176.582 174.700 0.047 0.000 1.057 349 T CA 1.239 63.358 62.100 0.031 0.000 1.136 349 T CB -0.160 68.727 68.868 0.032 0.000 0.874 349 T HN 0.198 nan 8.240 nan 0.000 0.466 350 A N 1.374 124.236 122.820 0.070 0.000 1.877 350 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 350 A C 2.333 180.057 177.584 0.234 0.000 1.186 350 A CA 1.937 54.073 52.037 0.165 0.000 0.620 350 A CB -0.980 18.106 19.000 0.144 0.000 0.822 350 A HN 0.750 nan 8.150 nan 0.000 0.443 351 E N -0.219 120.087 120.200 0.177 0.000 2.058 351 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 351 E C 1.397 178.072 176.600 0.126 0.000 0.997 351 E CA 1.495 58.001 56.400 0.176 0.000 0.801 351 E CB -0.199 29.573 29.700 0.120 0.000 0.746 351 E HN 0.546 nan 8.360 nan 0.000 0.450 352 D N 0.654 121.098 120.400 0.074 0.000 2.106 352 D HA -0.195 4.445 4.640 -0.000 0.000 0.191 352 D C 2.223 178.521 176.300 -0.004 0.000 0.997 352 D CA 1.060 55.078 54.000 0.031 0.000 0.834 352 D CB -0.396 40.406 40.800 0.003 0.000 0.956 352 D HN 0.261 nan 8.370 nan 0.000 0.448 353 L N 0.588 121.792 121.223 -0.032 0.000 2.013 353 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 353 L C 2.659 179.464 176.870 -0.107 0.000 1.073 353 L CA 0.876 55.640 54.840 -0.126 0.000 0.753 353 L CB -0.423 41.508 42.059 -0.214 0.000 0.890 353 L HN 0.057 nan 8.230 nan 0.000 0.432 354 I N -0.244 120.303 120.570 -0.037 0.000 2.099 354 I HA -0.250 3.920 4.170 -0.000 0.000 0.239 354 I C 2.683 178.789 176.117 -0.018 0.000 1.066 354 I CA 1.651 62.946 61.300 -0.009 0.000 1.324 354 I CB -1.012 37.112 38.000 0.207 0.000 1.037 354 I HN 0.305 nan 8.210 nan 0.000 0.401 355 G N 0.935 109.767 108.800 0.054 0.000 2.446 355 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 355 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 355 G C 1.690 176.598 174.900 0.015 0.000 1.168 355 G CA 0.872 45.994 45.100 0.036 0.000 0.771 355 G HN 0.263 nan 8.290 nan 0.000 0.551 356 L N -0.277 120.974 121.223 0.046 0.000 1.970 356 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 356 L C 2.574 179.649 176.870 0.340 0.000 1.071 356 L CA 2.617 57.536 54.840 0.132 0.000 0.751 356 L CB -0.740 41.261 42.059 -0.097 0.000 0.889 356 L HN 0.464 nan 8.230 nan 0.000 0.432 357 H N -0.602 118.486 119.070 0.029 0.000 2.357 357 H HA -0.206 4.350 4.556 -0.000 0.000 0.296 357 H C 0.955 176.196 175.328 -0.145 0.000 1.108 357 H CA 1.983 58.024 56.048 -0.011 0.000 1.273 357 H CB 0.153 29.799 29.762 -0.193 0.000 1.367 357 H HN 0.456 nan 8.280 nan 0.000 0.498 358 N N 0.695 119.197 118.700 -0.331 0.000 2.313 358 N HA 0.001 4.741 4.740 -0.000 0.000 0.207 358 N C -0.367 174.942 175.510 -0.335 0.000 1.141 358 N CA -0.080 52.601 53.050 -0.616 0.000 0.830 358 N CB 0.306 37.979 38.487 -1.356 0.000 1.008 358 N HN 0.191 nan 8.380 nan 0.000 0.481 359 R N -0.839 119.597 120.500 -0.106 0.000 3.405 359 R HA -0.132 4.208 4.340 -0.000 0.000 0.258 359 R C -1.013 175.283 176.300 -0.007 0.000 1.030 359 R CA 0.459 56.546 56.100 -0.021 0.000 0.691 359 R CB -3.060 27.124 30.300 -0.192 0.000 1.093 359 R HN 0.172 nan 8.270 nan 0.000 0.448 360 V N -2.320 117.603 119.914 0.015 0.000 2.808 360 V HA 0.474 4.594 4.120 -0.000 0.000 0.308 360 V C 0.821 176.964 176.094 0.080 0.000 1.099 360 V CA -1.327 61.003 62.300 0.050 0.000 0.920 360 V CB 2.722 34.596 31.823 0.085 0.000 1.014 360 V HN 0.054 nan 8.190 nan 0.000 0.425 361 R N 2.576 123.123 120.500 0.079 0.000 4.113 361 R HA 0.133 4.473 4.340 -0.000 0.000 0.179 361 R C 0.977 177.335 176.300 0.095 0.000 1.781 361 R CA -0.252 55.898 56.100 0.082 0.000 1.402 361 R CB -0.313 30.028 30.300 0.067 0.000 1.375 361 R HN 0.801 nan 8.270 nan 0.000 0.786 362 L N 1.728 123.021 121.223 0.118 0.000 2.043 362 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 362 L C 2.399 179.334 176.870 0.108 0.000 1.075 362 L CA 1.956 56.883 54.840 0.145 0.000 0.752 362 L CB -0.356 41.819 42.059 0.194 0.000 0.891 362 L HN 0.358 nan 8.230 nan 0.000 0.432 363 R N -0.904 119.651 120.500 0.090 0.000 2.062 363 R HA -0.136 4.204 4.340 -0.000 0.000 0.229 363 R C 1.660 177.997 176.300 0.061 0.000 1.128 363 R CA 1.247 57.389 56.100 0.070 0.000 0.960 363 R CB -0.120 30.218 30.300 0.065 0.000 0.855 363 R HN 0.378 nan 8.270 nan 0.000 0.432 364 Q N 0.009 119.847 119.800 0.064 0.000 2.476 364 Q HA 0.057 4.397 4.340 -0.000 0.000 0.215 364 Q C -0.626 175.405 176.000 0.051 0.000 0.966 364 Q CA 0.300 56.137 55.803 0.056 0.000 0.976 364 Q CB 0.551 29.325 28.738 0.060 0.000 0.988 364 Q HN 0.010 nan 8.270 nan 0.000 0.526 365 S N -0.670 115.063 115.700 0.054 0.000 2.446 365 S HA 0.174 4.644 4.470 -0.000 0.000 0.230 365 S C -0.580 174.046 174.600 0.044 0.000 1.051 365 S CA -0.701 57.528 58.200 0.049 0.000 1.113 365 S CB 0.412 63.647 63.200 0.059 0.000 1.184 365 S HN 0.114 nan 8.310 nan 0.000 0.435 366 D N 2.124 122.542 120.400 0.030 0.000 2.144 366 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 366 D C 2.235 178.545 176.300 0.016 0.000 0.984 366 D CA 1.794 55.806 54.000 0.020 0.000 0.834 366 D CB -0.050 40.758 40.800 0.013 0.000 0.955 366 D HN 0.637 nan 8.370 nan 0.000 0.465 367 S N 0.615 116.327 115.700 0.020 0.000 2.359 367 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 367 S C 2.062 176.673 174.600 0.018 0.000 1.039 367 S CA 0.686 58.895 58.200 0.016 0.000 1.042 367 S CB -0.854 62.357 63.200 0.019 0.000 0.915 367 S HN 0.263 nan 8.310 nan 0.000 0.439 368 L N 1.501 122.747 121.223 0.038 0.000 1.994 368 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 368 L C 2.761 179.656 176.870 0.041 0.000 1.071 368 L CA 1.897 56.770 54.840 0.054 0.000 0.745 368 L CB -0.489 41.633 42.059 0.105 0.000 0.892 368 L HN 0.408 nan 8.230 nan 0.000 0.431 369 K N -0.731 119.696 120.400 0.045 0.000 2.074 369 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 369 K C 2.165 178.750 176.600 -0.025 0.000 1.048 369 K CA 1.484 57.784 56.287 0.021 0.000 0.926 369 K CB -0.288 32.218 32.500 0.010 0.000 0.713 369 K HN 0.273 nan 8.250 nan 0.000 0.444 370 R N 1.375 121.863 120.500 -0.021 0.000 2.080 370 R HA -0.159 4.181 4.340 -0.000 0.000 0.236 370 R C 2.047 178.321 176.300 -0.043 0.000 1.137 370 R CA 1.589 57.668 56.100 -0.034 0.000 0.943 370 R CB 0.001 30.288 30.300 -0.022 0.000 0.846 370 R HN 0.250 nan 8.270 nan 0.000 0.431 371 E N 0.939 121.117 120.200 -0.036 0.000 2.002 371 E HA -0.260 4.090 4.350 -0.000 0.000 0.205 371 E C 2.096 178.644 176.600 -0.085 0.000 1.020 371 E CA 1.939 58.308 56.400 -0.051 0.000 0.856 371 E CB -0.645 29.029 29.700 -0.043 0.000 0.788 371 E HN 0.542 nan 8.360 nan 0.000 0.477 372 I N -0.681 119.813 120.570 -0.126 0.000 2.229 372 I HA -0.304 3.866 4.170 -0.000 0.000 0.250 372 I C 2.418 178.482 176.117 -0.088 0.000 1.096 372 I CA 1.633 62.813 61.300 -0.200 0.000 1.358 372 I CB -0.502 37.309 38.000 -0.315 0.000 1.047 372 I HN 0.044 nan 8.210 nan 0.000 0.422 373 I N 1.027 121.553 120.570 -0.074 0.000 2.315 373 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 373 I C 2.613 178.699 176.117 -0.053 0.000 1.117 373 I CA 1.555 62.807 61.300 -0.081 0.000 1.404 373 I CB -0.287 37.624 38.000 -0.149 0.000 1.071 373 I HN 0.340 nan 8.210 nan 0.000 0.419 374 E N 0.810 120.976 120.200 -0.057 0.000 2.060 374 E HA -0.132 4.218 4.350 -0.000 0.000 0.189 374 E C 1.621 178.195 176.600 -0.044 0.000 0.974 374 E CA 1.023 57.396 56.400 -0.045 0.000 0.808 374 E CB -0.264 29.411 29.700 -0.042 0.000 0.768 374 E HN 0.564 nan 8.360 nan 0.000 0.453 375 N N 0.451 119.115 118.700 -0.059 0.000 2.571 375 N HA -0.083 4.657 4.740 -0.000 0.000 0.189 375 N C 1.225 176.693 175.510 -0.071 0.000 1.154 375 N CA 1.018 54.030 53.050 -0.064 0.000 0.907 375 N CB 0.601 39.042 38.487 -0.077 0.000 0.977 375 N HN 0.243 nan 8.380 nan 0.000 0.449 376 G N 1.326 110.089 108.800 -0.062 0.000 2.179 376 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 376 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 376 G C 0.863 175.702 174.900 -0.100 0.000 0.977 376 G CA 0.515 45.587 45.100 -0.046 0.000 0.641 376 G HN 0.436 nan 8.290 nan 0.000 0.533 377 K N -0.798 119.469 120.400 -0.223 0.000 2.280 377 K HA 0.031 4.351 4.320 -0.000 0.000 0.202 377 K C 2.036 178.333 176.600 -0.505 0.000 1.047 377 K CA 1.251 57.258 56.287 -0.466 0.000 0.942 377 K CB -0.229 31.805 32.500 -0.776 0.000 0.739 377 K HN 0.456 nan 8.250 nan 0.000 0.457 378 F N 2.913 122.646 119.950 -0.361 0.000 2.025 378 F HA -0.310 4.217 4.527 -0.000 0.000 0.297 378 F C 1.704 177.530 175.800 0.043 0.000 1.132 378 F CA 1.837 59.761 58.000 -0.126 0.000 1.191 378 F CB -0.512 38.450 39.000 -0.063 0.000 0.963 378 F HN 0.057 nan 8.300 nan 0.000 0.481 379 D N -0.087 120.154 120.400 -0.265 0.000 2.172 379 D HA -0.263 4.377 4.640 -0.000 0.000 0.196 379 D C 2.195 178.435 176.300 -0.100 0.000 0.999 379 D CA 1.677 55.508 54.000 -0.282 0.000 0.856 379 D CB -0.431 40.327 40.800 -0.070 0.000 0.934 379 D HN 0.552 nan 8.370 nan 0.000 0.453 380 Q N -0.562 119.204 119.800 -0.058 0.000 2.020 380 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 380 Q C 2.167 178.289 176.000 0.205 0.000 0.982 380 Q CA 1.143 56.977 55.803 0.051 0.000 0.838 380 Q CB 0.009 28.755 28.738 0.014 0.000 0.899 380 Q HN 0.321 nan 8.270 nan 0.000 0.423 381 W N -0.296 120.978 121.300 -0.042 0.000 2.363 381 W HA -0.179 4.481 4.660 -0.000 0.000 0.296 381 W C 2.007 178.480 176.519 -0.077 0.000 1.212 381 W CA 0.461 57.785 57.345 -0.035 0.000 1.260 381 W CB -1.169 28.296 29.460 0.009 0.000 1.131 381 W HN 0.228 nan 8.180 nan 0.000 0.530 382 F N 1.813 121.709 119.950 -0.090 0.000 2.102 382 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 382 F C 2.028 177.803 175.800 -0.041 0.000 1.105 382 F CA 2.228 60.134 58.000 -0.157 0.000 1.239 382 F CB -0.356 38.396 39.000 -0.414 0.000 0.991 382 F HN -0.275 nan 8.300 nan 0.000 0.474 383 D N -0.112 120.406 120.400 0.196 0.000 2.183 383 D HA -0.142 4.498 4.640 -0.000 0.000 0.203 383 D C 2.070 178.392 176.300 0.037 0.000 0.969 383 D CA 0.829 54.905 54.000 0.127 0.000 0.842 383 D CB -0.398 40.490 40.800 0.148 0.000 0.957 383 D HN 0.329 nan 8.370 nan 0.000 0.484 384 E N 0.270 120.502 120.200 0.053 0.000 2.338 384 E HA -0.098 4.252 4.350 -0.000 0.000 0.197 384 E C 1.820 178.425 176.600 0.009 0.000 1.007 384 E CA 0.219 56.654 56.400 0.059 0.000 0.849 384 E CB 0.213 29.976 29.700 0.105 0.000 0.774 384 E HN 0.255 nan 8.360 nan 0.000 0.506 385 L N -1.715 119.403 121.223 -0.175 0.000 2.515 385 L HA 0.153 4.493 4.340 -0.000 0.000 0.202 385 L C 1.100 177.740 176.870 -0.382 0.000 1.056 385 L CA 0.863 55.440 54.840 -0.438 0.000 0.847 385 L CB -0.089 41.464 42.059 -0.843 0.000 1.131 385 L HN -0.153 nan 8.230 nan 0.000 0.484 386 F N 0.266 120.069 119.950 -0.245 0.000 2.660 386 F HA 0.423 4.950 4.527 -0.000 0.000 0.302 386 F C 2.085 177.788 175.800 -0.162 0.000 1.103 386 F CA -0.036 57.813 58.000 -0.250 0.000 1.340 386 F CB -1.013 37.582 39.000 -0.675 0.000 1.048 386 F HN 0.095 nan 8.300 nan 0.000 0.551 387 G N 0.825 109.639 108.800 0.023 0.000 2.459 387 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 387 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 387 G C 1.254 176.181 174.900 0.046 0.000 1.183 387 G CA 0.709 45.837 45.100 0.047 0.000 0.776 387 G HN 0.284 nan 8.290 nan 0.000 0.552 388 N N 1.009 119.723 118.700 0.023 0.000 2.413 388 N HA 0.184 4.924 4.740 -0.000 0.000 0.207 388 N C -0.016 175.492 175.510 -0.003 0.000 1.206 388 N CA 0.436 53.489 53.050 0.005 0.000 0.832 388 N CB 0.031 38.505 38.487 -0.021 0.000 1.037 388 N HN 0.296 nan 8.380 nan 0.000 0.467 389 D N -0.299 120.114 120.400 0.022 0.000 2.810 389 D HA -0.184 4.456 4.640 -0.000 0.000 0.224 389 D C 0.196 176.453 176.300 -0.071 0.000 1.222 389 D CA 1.213 55.218 54.000 0.010 0.000 0.698 389 D CB -0.825 40.022 40.800 0.079 0.000 0.961 389 D HN 0.461 nan 8.370 nan 0.000 0.403 390 T N -1.837 112.580 114.554 -0.229 0.000 3.010 390 T HA 0.269 4.619 4.350 -0.000 0.000 0.257 390 T C 0.524 174.804 174.700 -0.701 0.000 1.020 390 T CA -0.359 61.485 62.100 -0.426 0.000 0.938 390 T CB 0.074 68.591 68.868 -0.585 0.000 1.049 390 T HN 0.156 nan 8.240 nan 0.000 0.522 391 F N 2.571 122.280 119.950 -0.401 0.000 2.458 391 F HA 0.597 5.124 4.527 -0.000 0.000 0.336 391 F C 0.319 175.629 175.800 -0.816 0.000 1.114 391 F CA -1.184 56.577 58.000 -0.398 0.000 0.987 391 F CB 1.137 40.069 39.000 -0.113 0.000 1.130 391 F HN 0.120 nan 8.300 nan 0.000 0.458 392 H N 4.112 123.288 119.070 0.177 0.000 2.856 392 H HA 0.623 5.179 4.556 -0.000 0.000 0.355 392 H C -1.293 174.108 175.328 0.123 0.000 1.079 392 H CA -0.759 55.348 56.048 0.099 0.000 1.240 392 H CB 2.106 31.906 29.762 0.064 0.000 1.701 392 H HN 0.406 nan 8.280 nan 0.000 0.527 393 L N 1.551 122.888 121.223 0.190 0.000 2.333 393 L HA 0.335 4.675 4.340 -0.000 0.000 0.263 393 L C -0.452 176.541 176.870 0.205 0.000 1.014 393 L CA -1.108 53.839 54.840 0.178 0.000 0.820 393 L CB 1.184 43.303 42.059 0.100 0.000 1.352 393 L HN 0.479 nan 8.230 nan 0.000 0.421 394 Y N 0.388 120.748 120.300 0.101 0.000 2.304 394 Y HA 0.522 5.072 4.550 -0.000 0.000 0.328 394 Y C -0.676 175.270 175.900 0.077 0.000 1.123 394 Y CA -0.186 57.970 58.100 0.093 0.000 1.218 394 Y CB 1.110 39.624 38.460 0.091 0.000 1.207 394 Y HN 0.618 nan 8.280 nan 0.000 0.495 395 D N 3.275 123.384 120.400 -0.486 0.000 2.375 395 D HA 0.450 5.090 4.640 -0.000 0.000 0.247 395 D C -0.350 175.662 176.300 -0.480 0.000 1.061 395 D CA 0.178 53.979 54.000 -0.331 0.000 0.834 395 D CB 2.027 42.718 40.800 -0.182 0.000 1.247 395 D HN 0.655 nan 8.370 nan 0.000 0.489 396 S N 2.519 118.121 115.700 -0.163 0.000 7.248 396 S HA -0.043 4.427 4.470 -0.000 0.000 0.048 396 S C 0.231 174.970 174.600 0.231 0.000 1.475 396 S CA 0.711 58.895 58.200 -0.026 0.000 1.051 396 S CB -0.924 62.230 63.200 -0.077 0.000 1.151 396 S HN 0.466 nan 8.310 nan 0.000 0.540 397 F N 0.687 120.695 119.950 0.097 0.000 2.481 397 F HA -0.149 4.378 4.527 -0.000 0.000 0.695 397 F C 0.361 176.207 175.800 0.077 0.000 0.489 397 F CA 1.825 59.877 58.000 0.087 0.000 0.988 397 F CB -1.657 37.369 39.000 0.043 0.000 1.801 397 F HN 0.860 nan 8.300 nan 0.000 0.267 398 A N 2.777 125.718 122.820 0.203 0.000 2.526 398 A HA 0.299 4.619 4.320 -0.000 0.000 0.267 398 A C 0.522 178.151 177.584 0.076 0.000 1.095 398 A CA 0.555 52.642 52.037 0.085 0.000 0.775 398 A CB -0.567 18.480 19.000 0.078 0.000 1.036 398 A HN 0.372 nan 8.150 nan 0.000 0.510 399 E N 0.885 121.090 120.200 0.009 0.000 3.666 399 E HA -0.042 4.308 4.350 -0.000 0.000 0.292 399 E C 0.447 177.077 176.600 0.050 0.000 0.764 399 E CA 0.897 57.299 56.400 0.003 0.000 1.027 399 E CB -0.147 29.538 29.700 -0.025 0.000 0.873 399 E HN 0.741 nan 8.360 nan 0.000 0.551 400 A N 3.994 126.847 122.820 0.055 0.000 2.305 400 A HA 0.224 4.544 4.320 -0.000 0.000 0.322 400 A C 0.181 177.771 177.584 0.010 0.000 1.187 400 A CA -0.682 51.398 52.037 0.072 0.000 0.825 400 A CB 1.186 20.222 19.000 0.060 0.000 1.164 400 A HN 0.596 nan 8.150 nan 0.000 0.498 401 E N 1.550 121.761 120.200 0.017 0.000 2.319 401 E HA 0.203 4.553 4.350 -0.000 0.000 0.268 401 E C 0.639 177.229 176.600 -0.016 0.000 1.050 401 E CA 0.031 56.431 56.400 -0.001 0.000 0.878 401 E CB 1.002 30.705 29.700 0.005 0.000 1.066 401 E HN 0.672 nan 8.360 nan 0.000 0.406 402 T N 3.435 117.977 114.554 -0.020 0.000 2.505 402 T HA -0.242 4.108 4.350 -0.000 0.000 0.259 402 T C 1.080 175.758 174.700 -0.037 0.000 1.158 402 T CA 2.227 64.310 62.100 -0.028 0.000 1.190 402 T CB -0.431 68.427 68.868 -0.016 0.000 0.864 402 T HN 0.531 nan 8.240 nan 0.000 0.413 403 D N -0.219 120.165 120.400 -0.026 0.000 2.182 403 D HA -0.052 4.588 4.640 -0.000 0.000 0.201 403 D C 2.302 178.584 176.300 -0.029 0.000 0.986 403 D CA 0.724 54.705 54.000 -0.031 0.000 0.847 403 D CB -0.124 40.665 40.800 -0.018 0.000 0.942 403 D HN 0.108 nan 8.370 nan 0.000 0.467 404 R N 0.197 120.691 120.500 -0.010 0.000 2.080 404 R HA -0.112 4.228 4.340 -0.000 0.000 0.236 404 R C 2.031 178.344 176.300 0.021 0.000 1.137 404 R CA 1.046 57.155 56.100 0.015 0.000 0.943 404 R CB -0.902 29.419 30.300 0.036 0.000 0.846 404 R HN 0.217 nan 8.270 nan 0.000 0.431 405 L N 0.133 121.346 121.223 -0.017 0.000 1.994 405 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 405 L C 1.974 178.778 176.870 -0.109 0.000 1.071 405 L CA 1.747 56.537 54.840 -0.083 0.000 0.745 405 L CB -0.894 41.068 42.059 -0.161 0.000 0.892 405 L HN 0.286 nan 8.230 nan 0.000 0.431 406 L N 0.132 121.272 121.223 -0.139 0.000 2.081 406 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 406 L C 2.670 179.385 176.870 -0.258 0.000 1.080 406 L CA 2.017 56.706 54.840 -0.251 0.000 0.754 406 L CB -1.172 40.762 42.059 -0.208 0.000 0.893 406 L HN 0.428 nan 8.230 nan 0.000 0.433 407 A N -0.722 122.026 122.820 -0.120 0.000 1.908 407 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 407 A C 2.325 179.903 177.584 -0.010 0.000 1.181 407 A CA 1.891 53.890 52.037 -0.063 0.000 0.627 407 A CB -0.395 18.593 19.000 -0.020 0.000 0.818 407 A HN 0.423 nan 8.150 nan 0.000 0.445 408 K N -0.316 120.104 120.400 0.035 0.000 2.062 408 K HA 0.023 4.343 4.320 -0.000 0.000 0.205 408 K C 1.894 178.570 176.600 0.127 0.000 1.051 408 K CA 1.203 57.579 56.287 0.148 0.000 0.941 408 K CB -0.398 32.263 32.500 0.268 0.000 0.719 408 K HN 0.489 nan 8.250 nan 0.000 0.440 409 L N 0.840 122.046 121.223 -0.029 0.000 2.046 409 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 409 L C 2.727 179.553 176.870 -0.073 0.000 1.077 409 L CA 1.083 55.889 54.840 -0.056 0.000 0.747 409 L CB -0.874 41.058 42.059 -0.211 0.000 0.896 409 L HN 0.163 nan 8.230 nan 0.000 0.432 410 A N -0.066 122.577 122.820 -0.295 0.000 1.892 410 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 410 A C 2.252 179.900 177.584 0.106 0.000 1.188 410 A CA 2.134 54.098 52.037 -0.121 0.000 0.631 410 A CB -1.061 17.858 19.000 -0.135 0.000 0.822 410 A HN 0.502 nan 8.150 nan 0.000 0.447 411 Y N 0.135 120.434 120.300 -0.003 0.000 2.145 411 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 411 Y C 2.356 178.276 175.900 0.034 0.000 1.145 411 Y CA 2.014 60.124 58.100 0.018 0.000 1.148 411 Y CB -0.475 37.991 38.460 0.010 0.000 0.981 411 Y HN 0.301 nan 8.280 nan 0.000 0.507 412 M N -0.462 119.076 119.600 -0.103 0.000 2.108 412 M HA -0.242 4.238 4.480 -0.000 0.000 0.261 412 M C 2.300 178.516 176.300 -0.140 0.000 1.066 412 M CA 2.112 57.305 55.300 -0.178 0.000 1.107 412 M CB -0.381 32.246 32.600 0.044 0.000 1.356 412 M HN 0.160 nan 8.290 nan 0.000 0.406 413 R N 0.749 121.265 120.500 0.027 0.000 2.070 413 R HA -0.032 4.308 4.340 -0.000 0.000 0.227 413 R C 1.954 178.232 176.300 -0.037 0.000 1.147 413 R CA 2.528 58.655 56.100 0.045 0.000 0.924 413 R CB -1.012 29.413 30.300 0.208 0.000 0.827 413 R HN 0.210 nan 8.270 nan 0.000 0.431 414 S N -0.599 115.103 115.700 0.003 0.000 2.489 414 S HA 0.119 4.589 4.470 -0.000 0.000 0.228 414 S C 1.592 176.143 174.600 -0.081 0.000 0.995 414 S CA 0.669 58.858 58.200 -0.017 0.000 0.934 414 S CB 0.102 63.332 63.200 0.049 0.000 0.771 414 S HN 0.643 nan 8.310 nan 0.000 0.522 415 G N 1.826 110.490 108.800 -0.227 0.000 2.615 415 G HA2 0.119 4.079 3.960 -0.000 0.000 0.213 415 G HA3 0.119 4.079 3.960 -0.000 0.000 0.213 415 G C 1.052 175.715 174.900 -0.396 0.000 1.215 415 G CA -0.082 44.810 45.100 -0.346 0.000 0.843 415 G HN 0.426 nan 8.290 nan 0.000 0.571 416 L N 1.075 121.935 121.223 -0.605 0.000 2.554 416 L HA 0.258 4.598 4.340 -0.000 0.000 0.226 416 L C 1.723 178.427 176.870 -0.277 0.000 1.137 416 L CA 0.385 54.948 54.840 -0.461 0.000 0.863 416 L CB -0.437 41.217 42.059 -0.676 0.000 0.985 416 L HN 0.395 nan 8.230 nan 0.000 0.451 417 G N 0.493 109.166 108.800 -0.212 0.000 2.298 417 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.287 417 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.287 417 G C 0.140 174.983 174.900 -0.095 0.000 1.075 417 G CA -0.125 44.899 45.100 -0.125 0.000 0.960 417 G HN 0.339 nan 8.290 nan 0.000 0.502 418 C N 0.271 119.523 119.300 -0.081 0.000 2.644 418 C HA 0.309 4.769 4.460 -0.000 0.000 0.417 418 C C 1.695 176.647 174.990 -0.063 0.000 1.304 418 C CA -0.165 58.832 59.018 -0.034 0.000 2.035 418 C CB 0.764 28.515 27.740 0.018 0.000 2.673 418 C HN 0.627 nan 8.230 nan 0.000 0.602 419 D N 0.433 120.783 120.400 -0.084 0.000 2.240 419 D HA 0.060 4.700 4.640 -0.000 0.000 0.206 419 D C 0.180 176.380 176.300 -0.166 0.000 0.963 419 D CA 1.244 55.159 54.000 -0.140 0.000 0.863 419 D CB 0.434 41.130 40.800 -0.174 0.000 0.973 419 D HN 0.383 nan 8.370 nan 0.000 0.501 420 V N 1.589 121.438 119.914 -0.108 0.000 2.925 420 V HA 0.389 4.509 4.120 -0.000 0.000 0.311 420 V C -0.483 175.637 176.094 0.043 0.000 1.104 420 V CA -0.846 61.404 62.300 -0.083 0.000 0.954 420 V CB 3.211 34.975 31.823 -0.098 0.000 1.022 420 V HN -0.104 nan 8.190 nan 0.000 0.427 421 I N 4.511 125.126 120.570 0.075 0.000 2.466 421 I HA 0.464 4.634 4.170 -0.000 0.000 0.289 421 I C -0.938 175.270 176.117 0.152 0.000 1.026 421 I CA -0.416 60.965 61.300 0.135 0.000 1.078 421 I CB 2.098 40.200 38.000 0.170 0.000 1.249 421 I HN 0.410 nan 8.210 nan 0.000 0.429 422 I N 6.941 127.611 120.570 0.167 0.000 2.328 422 I HA 0.240 4.410 4.170 -0.000 0.000 0.287 422 I C -0.273 175.921 176.117 0.129 0.000 1.012 422 I CA -0.725 60.672 61.300 0.162 0.000 1.195 422 I CB 1.558 39.658 38.000 0.167 0.000 1.350 422 I HN 0.300 nan 8.210 nan 0.000 0.464 423 L N 7.128 128.419 121.223 0.113 0.000 2.259 423 L HA 0.390 4.730 4.340 -0.000 0.000 0.288 423 L C -0.147 176.780 176.870 0.095 0.000 1.051 423 L CA 0.033 54.925 54.840 0.086 0.000 0.824 423 L CB 0.586 42.687 42.059 0.070 0.000 1.206 423 L HN 0.369 nan 8.230 nan 0.000 0.429 424 D N 5.195 125.658 120.400 0.106 0.000 2.365 424 D HA 0.227 4.867 4.640 -0.000 0.000 0.237 424 D C -0.717 175.715 176.300 0.220 0.000 1.190 424 D CA 0.543 54.620 54.000 0.129 0.000 0.867 424 D CB -0.033 40.843 40.800 0.126 0.000 1.050 424 D HN 0.578 nan 8.370 nan 0.000 0.491 425 H N 3.127 122.240 119.070 0.072 0.000 4.073 425 H HA -0.163 4.393 4.556 -0.000 0.000 0.373 425 H C -0.882 174.491 175.328 0.075 0.000 0.989 425 H CA -0.024 56.092 56.048 0.113 0.000 1.163 425 H CB -0.921 28.929 29.762 0.147 0.000 1.313 425 H HN 0.584 nan 8.280 nan 0.000 0.371 426 I N 4.086 124.823 120.570 0.278 0.000 2.889 426 I HA 0.178 4.348 4.170 -0.000 0.000 0.315 426 I C 0.117 176.368 176.117 0.222 0.000 1.207 426 I CA 0.391 61.806 61.300 0.192 0.000 1.202 426 I CB -0.138 37.921 38.000 0.100 0.000 1.693 426 I HN 0.386 nan 8.210 nan 0.000 0.538 427 S N 2.266 118.175 115.700 0.349 0.000 2.651 427 S HA 0.390 4.860 4.470 -0.000 0.000 0.259 427 S C 0.681 175.309 174.600 0.046 0.000 1.073 427 S CA -0.218 58.112 58.200 0.216 0.000 1.090 427 S CB 0.464 63.890 63.200 0.377 0.000 1.042 427 S HN 0.340 nan 8.310 nan 0.000 0.581 428 I N 3.848 124.400 120.570 -0.030 0.000 2.278 428 I HA 0.092 4.262 4.170 -0.000 0.000 0.300 428 I C 1.361 177.449 176.117 -0.048 0.000 1.174 428 I CA -0.334 60.895 61.300 -0.117 0.000 1.347 428 I CB 0.378 38.258 38.000 -0.201 0.000 1.473 428 I HN 0.092 nan 8.210 nan 0.000 0.595 429 V N 3.963 123.858 119.914 -0.031 0.000 2.326 429 V HA 0.078 4.198 4.120 -0.000 0.000 0.237 429 V C 1.088 177.166 176.094 -0.026 0.000 1.044 429 V CA 0.216 62.505 62.300 -0.018 0.000 1.035 429 V CB -0.349 31.470 31.823 -0.006 0.000 0.675 429 V HN 0.428 nan 8.190 nan 0.000 0.470 430 V N 0.957 120.855 119.914 -0.027 0.000 5.999 430 V HA -0.083 4.037 4.120 -0.000 0.000 0.275 430 V C -0.071 176.015 176.094 -0.014 0.000 0.606 430 V CA 1.021 63.307 62.300 -0.023 0.000 0.836 430 V CB -2.484 29.325 31.823 -0.024 0.000 0.869 430 V HN 1.303 nan 8.190 nan 0.000 0.497 431 S N 1.635 117.329 115.700 -0.011 0.000 2.547 431 S HA 0.792 5.262 4.470 -0.000 0.000 0.270 431 S C 0.341 174.938 174.600 -0.005 0.000 1.150 431 S CA 0.237 58.432 58.200 -0.007 0.000 0.850 431 S CB 2.100 65.296 63.200 -0.007 0.000 1.118 431 S HN 2.380 nan 8.310 nan 0.000 0.461 432 A N 2.765 125.583 122.820 -0.003 0.000 1.837 432 A HA -0.033 4.287 4.320 -0.000 0.000 0.245 432 A C 0.556 178.138 177.584 -0.003 0.000 1.223 432 A CA 1.064 53.099 52.037 -0.002 0.000 0.759 432 A CB -2.237 16.762 19.000 -0.001 0.000 1.147 432 A HN 1.892 nan 8.150 nan 0.000 0.305 433 S N 0.660 116.358 115.700 -0.004 0.000 2.465 433 S HA 0.557 5.027 4.470 -0.000 0.000 0.280 433 S C 1.006 175.604 174.600 -0.003 0.000 1.232 433 S CA 0.213 58.410 58.200 -0.005 0.000 1.066 433 S CB 1.172 64.368 63.200 -0.007 0.000 0.929 433 S HN 2.237 nan 8.310 nan 0.000 0.494 434 G N 2.161 110.960 108.800 -0.003 0.000 3.034 434 G HA2 0.102 4.062 3.960 -0.000 0.000 0.222 434 G HA3 0.102 4.062 3.960 -0.000 0.000 0.222 434 G C -0.785 174.115 174.900 -0.001 0.000 0.980 434 G CA -0.750 44.349 45.100 -0.002 0.000 1.008 434 G HN 0.652 nan 8.290 nan 0.000 0.632 435 E N 1.449 121.649 120.200 -0.000 0.000 2.361 435 E HA 0.457 4.807 4.350 -0.000 0.000 0.270 435 E C 0.419 177.019 176.600 0.001 0.000 0.911 435 E CA -0.348 56.052 56.400 0.001 0.000 0.818 435 E CB 1.618 31.319 29.700 0.002 0.000 1.332 435 E HN 0.542 nan 8.360 nan 0.000 0.402 436 S N 2.755 118.455 115.700 0.001 0.000 2.516 436 S HA -0.167 4.303 4.470 -0.000 0.000 0.276 436 S C 0.270 174.872 174.600 0.002 0.000 1.339 436 S CA -0.104 58.097 58.200 0.001 0.000 1.013 436 S CB 0.163 63.364 63.200 0.002 0.000 0.820 436 S HN 0.583 nan 8.310 nan 0.000 0.512 437 D N 1.480 121.881 120.400 0.002 0.000 5.608 437 D HA -0.138 4.502 4.640 -0.000 0.000 0.192 437 D C 0.824 177.127 176.300 0.005 0.000 0.974 437 D CA 1.126 55.128 54.000 0.004 0.000 1.048 437 D CB -0.273 40.530 40.800 0.005 0.000 1.155 437 D HN 0.781 nan 8.370 nan 0.000 0.650 438 E N 2.085 122.288 120.200 0.005 0.000 2.455 438 E HA -0.211 4.139 4.350 -0.000 0.000 0.202 438 E C 1.708 178.315 176.600 0.011 0.000 1.045 438 E CA 0.404 56.809 56.400 0.007 0.000 0.872 438 E CB 0.129 29.832 29.700 0.006 0.000 0.792 438 E HN 0.446 nan 8.360 nan 0.000 0.542 439 R N 1.044 121.551 120.500 0.012 0.000 2.103 439 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 439 R C 2.320 178.628 176.300 0.014 0.000 1.142 439 R CA 1.062 57.171 56.100 0.014 0.000 0.960 439 R CB -0.209 30.099 30.300 0.013 0.000 0.858 439 R HN -0.058 nan 8.270 nan 0.000 0.439 440 K N 0.612 121.019 120.400 0.011 0.000 2.147 440 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 440 K C 1.953 178.560 176.600 0.012 0.000 1.049 440 K CA 1.344 57.638 56.287 0.011 0.000 0.936 440 K CB 0.016 32.521 32.500 0.009 0.000 0.722 440 K HN 0.093 nan 8.250 nan 0.000 0.446 441 M N 0.380 119.987 119.600 0.012 0.000 2.066 441 M HA -0.162 4.318 4.480 -0.000 0.000 0.259 441 M C 2.386 178.697 176.300 0.017 0.000 1.074 441 M CA 1.117 56.424 55.300 0.012 0.000 1.114 441 M CB -1.312 31.293 32.600 0.009 0.000 1.306 441 M HN 0.058 nan 8.290 nan 0.000 0.411 442 I N 1.406 121.989 120.570 0.022 0.000 2.236 442 I HA -0.322 3.848 4.170 -0.000 0.000 0.249 442 I C 1.692 177.825 176.117 0.027 0.000 1.102 442 I CA 1.874 63.191 61.300 0.029 0.000 1.365 442 I CB -0.474 37.546 38.000 0.033 0.000 1.051 442 I HN 0.264 nan 8.210 nan 0.000 0.420 443 D N -0.218 120.196 120.400 0.023 0.000 2.110 443 D HA -0.156 4.484 4.640 -0.000 0.000 0.202 443 D C 1.994 178.307 176.300 0.023 0.000 0.975 443 D CA 1.024 55.037 54.000 0.022 0.000 0.839 443 D CB -0.725 40.086 40.800 0.019 0.000 0.996 443 D HN 0.343 nan 8.370 nan 0.000 0.464 444 N N 0.738 119.449 118.700 0.020 0.000 2.120 444 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 444 N C 1.905 177.429 175.510 0.023 0.000 1.024 444 N CA 0.422 53.484 53.050 0.019 0.000 0.852 444 N CB -0.219 38.276 38.487 0.014 0.000 1.003 444 N HN 0.093 nan 8.380 nan 0.000 0.424 445 L N 1.026 122.262 121.223 0.022 0.000 1.989 445 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 445 L C 2.312 179.204 176.870 0.036 0.000 1.071 445 L CA 1.590 56.444 54.840 0.023 0.000 0.749 445 L CB -0.875 41.197 42.059 0.021 0.000 0.890 445 L HN 0.119 nan 8.230 nan 0.000 0.431 446 M N -0.280 119.342 119.600 0.038 0.000 2.110 446 M HA -0.247 4.232 4.480 -0.000 0.000 0.257 446 M C 2.437 178.766 176.300 0.049 0.000 1.071 446 M CA 2.631 57.958 55.300 0.045 0.000 1.096 446 M CB -1.632 30.990 32.600 0.037 0.000 1.300 446 M HN 0.680 nan 8.290 nan 0.000 0.411 447 T N -1.572 113.006 114.554 0.041 0.000 2.685 447 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 447 T C 1.852 176.585 174.700 0.055 0.000 1.034 447 T CA 1.870 63.995 62.100 0.042 0.000 1.149 447 T CB -0.424 68.464 68.868 0.032 0.000 0.860 447 T HN 0.390 nan 8.240 nan 0.000 0.449 448 K N 0.523 120.956 120.400 0.055 0.000 2.148 448 K HA 0.184 4.504 4.320 -0.000 0.000 0.204 448 K C 2.353 179.026 176.600 0.123 0.000 1.050 448 K CA 0.956 57.284 56.287 0.069 0.000 0.942 448 K CB -0.297 32.227 32.500 0.039 0.000 0.724 448 K HN 0.372 nan 8.250 nan 0.000 0.446 449 L N 0.627 121.923 121.223 0.120 0.000 2.023 449 L HA -0.173 4.166 4.340 -0.000 0.000 0.205 449 L C 2.434 179.409 176.870 0.175 0.000 1.073 449 L CA 1.071 56.024 54.840 0.188 0.000 0.745 449 L CB -0.339 41.800 42.059 0.133 0.000 0.900 449 L HN 0.031 nan 8.230 nan 0.000 0.435 450 K N 0.698 121.157 120.400 0.098 0.000 2.097 450 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 450 K C 1.857 178.486 176.600 0.048 0.000 1.049 450 K CA 1.637 57.957 56.287 0.055 0.000 0.933 450 K CB -0.789 31.736 32.500 0.042 0.000 0.717 450 K HN 0.243 nan 8.250 nan 0.000 0.442 451 G N -0.177 108.670 108.800 0.078 0.000 2.402 451 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 451 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 451 G C 1.455 176.420 174.900 0.108 0.000 1.162 451 G CA 0.723 45.869 45.100 0.076 0.000 0.777 451 G HN 0.411 nan 8.290 nan 0.000 0.539 452 F N 2.675 122.629 119.950 0.007 0.000 2.134 452 F HA 0.118 4.645 4.527 -0.000 0.000 0.299 452 F C 2.609 178.409 175.800 -0.000 0.000 1.097 452 F CA 1.037 59.040 58.000 0.005 0.000 1.264 452 F CB -0.543 38.462 39.000 0.008 0.000 1.001 452 F HN 0.230 nan 8.300 nan 0.000 0.479 453 A N 0.538 123.176 122.820 -0.304 0.000 1.841 453 A HA -0.208 4.112 4.320 -0.000 0.000 0.214 453 A C 2.320 179.742 177.584 -0.270 0.000 1.195 453 A CA 1.872 53.652 52.037 -0.428 0.000 0.611 453 A CB -1.020 17.863 19.000 -0.195 0.000 0.835 453 A HN 0.436 nan 8.150 nan 0.000 0.443 454 K N 0.289 120.610 120.400 -0.131 0.000 2.074 454 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 454 K C 2.276 178.825 176.600 -0.085 0.000 1.048 454 K CA 2.164 58.401 56.287 -0.084 0.000 0.926 454 K CB -0.196 32.285 32.500 -0.033 0.000 0.713 454 K HN 0.650 nan 8.250 nan 0.000 0.444 455 S N -0.881 114.772 115.700 -0.078 0.000 2.395 455 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 455 S C 2.063 176.616 174.600 -0.079 0.000 1.027 455 S CA 1.278 59.448 58.200 -0.050 0.000 0.965 455 S CB -0.633 62.569 63.200 0.002 0.000 0.812 455 S HN 0.524 nan 8.310 nan 0.000 0.482 456 T N -2.176 112.282 114.554 -0.160 0.000 3.014 456 T HA 0.416 4.766 4.350 -0.000 0.000 0.263 456 T C 1.791 176.388 174.700 -0.172 0.000 1.078 456 T CA 0.949 62.952 62.100 -0.162 0.000 1.135 456 T CB -0.669 68.044 68.868 -0.258 0.000 0.895 456 T HN 1.246 nan 8.240 nan 0.000 0.480 457 G N 0.552 109.228 108.800 -0.207 0.000 2.157 457 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.239 457 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.239 457 G C 0.142 174.920 174.900 -0.204 0.000 0.982 457 G CA 0.022 45.020 45.100 -0.171 0.000 0.650 457 G HN 0.832 nan 8.290 nan 0.000 0.527 458 V N 0.914 120.663 119.914 -0.276 0.000 2.686 458 V HA 0.535 4.655 4.120 -0.000 0.000 0.295 458 V C 1.057 177.007 176.094 -0.241 0.000 1.055 458 V CA -0.264 61.882 62.300 -0.257 0.000 1.050 458 V CB 1.590 33.238 31.823 -0.292 0.000 0.984 458 V HN 0.425 nan 8.190 nan 0.000 0.482 459 V N 7.493 127.275 119.914 -0.219 0.000 2.555 459 V HA 0.249 4.369 4.120 -0.000 0.000 0.286 459 V C 0.000 176.016 176.094 -0.131 0.000 1.044 459 V CA -0.182 61.989 62.300 -0.214 0.000 1.026 459 V CB 1.167 32.788 31.823 -0.337 0.000 0.981 459 V HN 0.664 nan 8.190 nan 0.000 0.480 460 L N 6.741 127.920 121.223 -0.073 0.000 2.342 460 L HA 0.562 4.902 4.340 -0.000 0.000 0.276 460 L C -0.476 176.435 176.870 0.068 0.000 0.997 460 L CA 0.078 54.926 54.840 0.014 0.000 0.838 460 L CB 1.765 43.839 42.059 0.025 0.000 1.224 460 L HN 0.430 nan 8.230 nan 0.000 0.416 461 V N 6.062 126.048 119.914 0.121 0.000 2.350 461 V HA 0.499 4.619 4.120 -0.000 0.000 0.276 461 V C -0.226 175.952 176.094 0.140 0.000 1.028 461 V CA -0.556 61.848 62.300 0.174 0.000 0.860 461 V CB 1.498 33.487 31.823 0.277 0.000 0.990 461 V HN 0.479 nan 8.190 nan 0.000 0.453 462 V N 6.546 126.527 119.914 0.112 0.000 2.555 462 V HA 0.531 4.651 4.120 -0.000 0.000 0.302 462 V C -0.032 176.093 176.094 0.051 0.000 1.038 462 V CA -0.541 61.809 62.300 0.082 0.000 0.887 462 V CB 2.085 33.950 31.823 0.071 0.000 0.991 462 V HN 0.638 nan 8.190 nan 0.000 0.434 463 I N 4.145 124.731 120.570 0.027 0.000 2.498 463 I HA 0.686 4.856 4.170 -0.000 0.000 0.301 463 I C -0.053 176.004 176.117 -0.100 0.000 0.984 463 I CA -0.340 60.929 61.300 -0.052 0.000 1.204 463 I CB 1.690 39.648 38.000 -0.070 0.000 1.362 463 I HN 0.878 nan 8.210 nan 0.000 0.471 464 C N 3.090 122.275 119.300 -0.192 0.000 3.173 464 C HA 0.574 5.034 4.460 -0.000 0.000 0.310 464 C C -0.378 174.420 174.990 -0.319 0.000 1.306 464 C CA -0.794 58.122 59.018 -0.169 0.000 1.426 464 C CB 1.837 29.546 27.740 -0.052 0.000 1.800 464 C HN 0.763 nan 8.230 nan 0.000 0.470 465 H N 0.109 119.064 119.070 -0.193 0.000 2.523 465 H HA 0.648 5.204 4.556 -0.000 0.000 0.345 465 H C -0.492 174.785 175.328 -0.086 0.000 1.261 465 H CA -0.268 55.689 56.048 -0.153 0.000 1.343 465 H CB 1.235 30.907 29.762 -0.151 0.000 1.650 465 H HN 0.567 nan 8.280 nan 0.000 0.591 466 L N 0.957 122.215 121.223 0.057 0.000 2.344 466 L HA 0.329 4.669 4.340 -0.000 0.000 0.272 466 L C 0.367 177.312 176.870 0.126 0.000 1.035 466 L CA -0.849 54.023 54.840 0.053 0.000 0.807 466 L CB 1.290 43.324 42.059 -0.041 0.000 1.237 466 L HN 0.326 nan 8.230 nan 0.000 0.442 467 K N 1.484 121.957 120.400 0.121 0.000 2.355 467 K HA 0.038 4.358 4.320 -0.000 0.000 0.270 467 K C 0.053 176.719 176.600 0.111 0.000 1.003 467 K CA -0.135 56.208 56.287 0.093 0.000 0.957 467 K CB 0.373 32.912 32.500 0.064 0.000 0.939 467 K HN 0.454 nan 8.250 nan 0.000 0.482 468 N N 4.255 122.989 118.700 0.057 0.000 2.439 468 N HA 0.038 4.778 4.740 -0.000 0.000 0.243 468 N C -1.527 173.965 175.510 -0.030 0.000 1.088 468 N CA -1.424 51.636 53.050 0.017 0.000 0.940 468 N CB 0.881 39.377 38.487 0.015 0.000 1.180 468 N HN 0.432 nan 8.380 nan 0.000 0.505 469 P HA -0.150 nan 4.420 nan 0.000 0.216 469 P C -0.159 177.098 177.300 -0.071 0.000 1.154 469 P CA 1.064 64.103 63.100 -0.101 0.000 0.865 469 P CB 0.070 31.647 31.700 -0.205 0.000 0.789 470 D N -0.109 120.246 120.400 -0.076 0.000 2.745 470 D HA -0.159 4.481 4.640 -0.000 0.000 0.225 470 D C 0.255 176.531 176.300 -0.040 0.000 1.212 470 D CA 1.095 55.066 54.000 -0.049 0.000 0.632 470 D CB -0.830 39.952 40.800 -0.030 0.000 0.994 470 D HN 0.182 nan 8.370 nan 0.000 0.407 471 K N 0.121 120.492 120.400 -0.049 0.000 3.009 471 K HA 0.449 4.769 4.320 -0.000 0.000 0.228 471 K C 0.029 176.605 176.600 -0.041 0.000 1.307 471 K CA 0.332 56.597 56.287 -0.036 0.000 0.882 471 K CB -0.184 32.299 32.500 -0.029 0.000 1.275 471 K HN 0.322 nan 8.250 nan 0.000 0.551 472 G N 1.992 110.768 108.800 -0.039 0.000 2.233 472 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.162 472 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.162 472 G C -1.770 173.105 174.900 -0.041 0.000 1.327 472 G CA -0.716 44.362 45.100 -0.037 0.000 1.187 472 G HN 0.072 nan 8.290 nan 0.000 0.479 473 K N 0.632 121.005 120.400 -0.044 0.000 2.426 473 K HA 0.844 5.164 4.320 -0.000 0.000 0.254 473 K C -0.299 176.262 176.600 -0.065 0.000 0.936 473 K CA 0.107 56.369 56.287 -0.041 0.000 0.801 473 K CB 1.576 34.064 32.500 -0.019 0.000 1.139 473 K HN 1.345 nan 8.250 nan 0.000 0.424 474 A N 1.524 124.292 122.820 -0.088 0.000 2.479 474 A HA 0.588 4.908 4.320 -0.000 0.000 0.296 474 A C 0.325 177.872 177.584 -0.062 0.000 1.121 474 A CA -0.502 51.439 52.037 -0.160 0.000 0.743 474 A CB 0.493 19.271 19.000 -0.369 0.000 1.323 474 A HN 0.973 nan 8.150 nan 0.000 0.415 475 H N 0.258 119.322 119.070 -0.010 0.000 1.453 475 H HA -0.320 4.236 4.556 -0.000 0.000 0.090 475 H C 1.371 176.690 175.328 -0.015 0.000 1.310 475 H CA 1.951 57.989 56.048 -0.016 0.000 1.901 475 H CB -0.399 29.354 29.762 -0.016 0.000 2.257 475 H HN 0.777 nan 8.280 nan 0.000 0.961 476 E N 1.524 121.803 120.200 0.132 0.000 2.333 476 E HA -0.166 4.184 4.350 -0.000 0.000 0.200 476 E C 0.820 177.445 176.600 0.041 0.000 1.010 476 E CA 1.459 57.897 56.400 0.063 0.000 0.841 476 E CB -0.264 29.464 29.700 0.047 0.000 0.757 476 E HN 0.719 nan 8.360 nan 0.000 0.508 477 E N -0.047 120.178 120.200 0.043 0.000 2.651 477 E HA 0.343 4.693 4.350 -0.000 0.000 0.208 477 E C 0.629 177.249 176.600 0.032 0.000 0.997 477 E CA 0.117 56.534 56.400 0.027 0.000 1.020 477 E CB 0.828 30.537 29.700 0.015 0.000 1.052 477 E HN 0.286 nan 8.360 nan 0.000 0.465 478 G N 2.526 111.354 108.800 0.046 0.000 2.709 478 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.228 478 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.228 478 G C -0.598 174.346 174.900 0.072 0.000 1.215 478 G CA -0.476 44.652 45.100 0.047 0.000 1.003 478 G HN 0.336 nan 8.290 nan 0.000 0.584 479 R N -0.075 120.460 120.500 0.059 0.000 1.558 479 R HA -0.115 4.225 4.340 -0.000 0.000 0.397 479 R C -2.552 173.804 176.300 0.094 0.000 1.289 479 R CA 0.788 56.927 56.100 0.066 0.000 1.129 479 R CB -1.151 29.180 30.300 0.051 0.000 3.317 479 R HN 0.707 nan 8.270 nan 0.000 0.487 480 P HA 0.030 nan 4.420 nan 0.000 0.268 480 P C 0.043 177.381 177.300 0.063 0.000 1.205 480 P CA -0.199 62.923 63.100 0.038 0.000 0.771 480 P CB 1.080 32.791 31.700 0.019 0.000 0.858 481 V N 2.268 122.191 119.914 0.016 0.000 2.498 481 V HA 0.423 4.543 4.120 -0.000 0.000 0.279 481 V C 0.111 176.206 176.094 0.002 0.000 1.048 481 V CA -0.080 62.230 62.300 0.016 0.000 0.967 481 V CB 0.879 32.622 31.823 -0.133 0.000 0.988 481 V HN 0.776 nan 8.190 nan 0.000 0.473 482 S N 5.901 121.619 115.700 0.030 0.000 2.593 482 S HA 0.484 4.954 4.470 -0.000 0.000 0.297 482 S C 0.987 175.589 174.600 0.003 0.000 1.112 482 S CA -0.738 57.469 58.200 0.011 0.000 1.043 482 S CB 1.438 64.650 63.200 0.020 0.000 1.054 482 S HN 0.756 nan 8.310 nan 0.000 0.516 483 I N 1.906 122.473 120.570 -0.005 0.000 2.381 483 I HA -0.235 3.935 4.170 -0.000 0.000 0.255 483 I C 2.773 178.892 176.117 0.003 0.000 1.140 483 I CA 1.841 63.137 61.300 -0.006 0.000 1.404 483 I CB -1.108 36.889 38.000 -0.005 0.000 1.075 483 I HN 0.953 nan 8.210 nan 0.000 0.433 484 T N -2.351 112.209 114.554 0.010 0.000 2.821 484 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 484 T C 1.500 176.214 174.700 0.023 0.000 1.046 484 T CA 1.276 63.385 62.100 0.015 0.000 1.139 484 T CB -0.408 68.468 68.868 0.014 0.000 0.871 484 T HN 0.193 nan 8.240 nan 0.000 0.454 485 D N 1.499 121.921 120.400 0.036 0.000 2.228 485 D HA 0.015 4.655 4.640 -0.000 0.000 0.203 485 D C 0.739 177.067 176.300 0.047 0.000 0.988 485 D CA 0.379 54.417 54.000 0.063 0.000 0.864 485 D CB -0.686 40.184 40.800 0.116 0.000 0.928 485 D HN 0.456 nan 8.370 nan 0.000 0.469 486 L N 1.679 122.913 121.223 0.018 0.000 2.601 486 L HA -0.061 4.279 4.340 -0.000 0.000 0.277 486 L C 1.356 178.239 176.870 0.022 0.000 1.219 486 L CA 0.156 55.000 54.840 0.006 0.000 0.915 486 L CB 0.307 42.362 42.059 -0.006 0.000 1.160 486 L HN -0.063 nan 8.230 nan 0.000 0.494 487 R N 2.241 122.758 120.500 0.029 0.000 2.861 487 R HA 0.203 4.543 4.340 -0.000 0.000 0.268 487 R C 0.400 176.720 176.300 0.033 0.000 1.027 487 R CA 0.779 56.904 56.100 0.040 0.000 1.163 487 R CB 0.355 30.691 30.300 0.060 0.000 1.060 487 R HN 0.905 nan 8.270 nan 0.000 0.483 488 G N 1.039 109.859 108.800 0.034 0.000 3.138 488 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.685 488 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.685 488 G C -0.467 174.447 174.900 0.023 0.000 0.995 488 G CA -0.329 44.788 45.100 0.029 0.000 0.849 488 G HN 0.509 nan 8.290 nan 0.000 0.537 489 S N 1.528 117.241 115.700 0.020 0.000 2.589 489 S HA 0.364 4.834 4.470 -0.000 0.000 0.306 489 S C 1.750 176.360 174.600 0.016 0.000 1.221 489 S CA 0.743 58.953 58.200 0.017 0.000 1.159 489 S CB 0.627 63.836 63.200 0.015 0.000 0.990 489 S HN 2.192 nan 8.310 nan 0.000 0.514 490 G N 3.051 111.860 108.800 0.015 0.000 1.967 490 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.244 490 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.244 490 G C 0.879 175.788 174.900 0.015 0.000 0.709 490 G CA 0.419 45.527 45.100 0.014 0.000 0.899 490 G HN 0.882 nan 8.290 nan 0.000 0.392 491 A N 0.089 122.919 122.820 0.017 0.000 2.035 491 A HA 0.346 4.666 4.320 -0.000 0.000 0.208 491 A C 2.157 179.754 177.584 0.021 0.000 1.206 491 A CA 1.202 53.251 52.037 0.019 0.000 0.773 491 A CB 0.040 19.052 19.000 0.020 0.000 0.878 491 A HN 0.680 nan 8.150 nan 0.000 0.469 492 L N -0.039 121.197 121.223 0.021 0.000 2.270 492 L HA 0.164 4.504 4.340 -0.000 0.000 0.210 492 L C 2.059 178.940 176.870 0.018 0.000 1.104 492 L CA 1.698 56.551 54.840 0.022 0.000 0.804 492 L CB -1.237 40.836 42.059 0.022 0.000 0.937 492 L HN 0.477 nan 8.230 nan 0.000 0.450 493 R N 0.207 120.715 120.500 0.014 0.000 2.293 493 R HA -0.094 4.246 4.340 -0.000 0.000 0.219 493 R C 1.629 177.938 176.300 0.015 0.000 1.091 493 R CA 1.414 57.520 56.100 0.011 0.000 1.004 493 R CB -0.240 30.065 30.300 0.009 0.000 0.865 493 R HN 0.589 nan 8.270 nan 0.000 0.469 494 Q N -0.692 119.119 119.800 0.017 0.000 2.431 494 Q HA 0.132 4.472 4.340 -0.000 0.000 0.244 494 Q C 1.460 177.473 176.000 0.022 0.000 0.880 494 Q CA -0.220 55.594 55.803 0.018 0.000 0.954 494 Q CB 0.474 29.222 28.738 0.016 0.000 1.105 494 Q HN 0.189 nan 8.270 nan 0.000 0.558 495 L N 1.091 122.329 121.223 0.024 0.000 2.209 495 L HA 0.074 4.414 4.340 -0.000 0.000 0.207 495 L C 1.204 178.092 176.870 0.031 0.000 1.094 495 L CA 1.024 55.881 54.840 0.028 0.000 0.790 495 L CB -0.726 41.352 42.059 0.031 0.000 0.932 495 L HN 0.072 nan 8.230 nan 0.000 0.447 496 S N -0.884 114.835 115.700 0.031 0.000 2.565 496 S HA 0.137 4.607 4.470 -0.000 0.000 0.276 496 S C 0.710 175.333 174.600 0.039 0.000 1.326 496 S CA -0.677 57.544 58.200 0.036 0.000 1.045 496 S CB 1.309 64.530 63.200 0.034 0.000 0.918 496 S HN 0.182 nan 8.310 nan 0.000 0.505 497 D N 1.581 122.009 120.400 0.046 0.000 2.183 497 D HA 0.079 4.719 4.640 -0.000 0.000 0.205 497 D C 0.239 176.581 176.300 0.070 0.000 0.962 497 D CA 1.057 55.093 54.000 0.059 0.000 0.849 497 D CB 0.128 40.964 40.800 0.060 0.000 0.978 497 D HN 0.571 nan 8.370 nan 0.000 0.488 498 T N 0.473 115.069 114.554 0.070 0.000 2.906 498 T HA 0.602 4.952 4.350 -0.000 0.000 0.295 498 T C -0.324 174.402 174.700 0.045 0.000 1.061 498 T CA -0.561 61.582 62.100 0.072 0.000 1.000 498 T CB 2.462 71.399 68.868 0.115 0.000 1.103 498 T HN -0.153 nan 8.240 nan 0.000 0.486 499 I N 3.186 123.762 120.570 0.010 0.000 2.529 499 I HA 0.352 4.522 4.170 -0.000 0.000 0.284 499 I C -1.091 174.979 176.117 -0.077 0.000 1.088 499 I CA -0.839 60.446 61.300 -0.024 0.000 1.062 499 I CB 1.598 39.582 38.000 -0.027 0.000 1.218 499 I HN 0.371 nan 8.210 nan 0.000 0.442 500 I N 4.856 125.357 120.570 -0.114 0.000 2.359 500 I HA 0.657 4.827 4.170 -0.000 0.000 0.294 500 I C 0.431 176.399 176.117 -0.248 0.000 0.987 500 I CA -0.461 60.704 61.300 -0.225 0.000 1.225 500 I CB 1.506 39.310 38.000 -0.326 0.000 1.366 500 I HN 0.571 nan 8.210 nan 0.000 0.466 501 A N 6.938 129.595 122.820 -0.270 0.000 2.386 501 A HA 0.857 5.177 4.320 -0.000 0.000 0.311 501 A C -1.166 176.235 177.584 -0.305 0.000 1.068 501 A CA -0.477 51.404 52.037 -0.259 0.000 0.743 501 A CB 1.477 20.360 19.000 -0.195 0.000 1.258 501 A HN 0.509 nan 8.150 nan 0.000 0.429 502 L N 1.386 122.427 121.223 -0.303 0.000 2.346 502 L HA 0.594 4.934 4.340 -0.000 0.000 0.276 502 L C -0.039 176.706 176.870 -0.208 0.000 1.006 502 L CA 0.161 54.829 54.840 -0.286 0.000 0.817 502 L CB 1.847 43.718 42.059 -0.314 0.000 1.272 502 L HN 0.794 nan 8.230 nan 0.000 0.421 503 E N 3.166 123.270 120.200 -0.160 0.000 2.248 503 E HA 0.790 5.140 4.350 -0.000 0.000 0.267 503 E C -1.020 175.545 176.600 -0.058 0.000 0.877 503 E CA -0.930 55.411 56.400 -0.099 0.000 0.759 503 E CB 2.794 32.453 29.700 -0.068 0.000 1.182 503 E HN 0.524 nan 8.360 nan 0.000 0.418 504 R N 1.453 121.932 120.500 -0.036 0.000 2.692 504 R HA 0.335 4.675 4.340 -0.000 0.000 0.269 504 R C -1.626 174.673 176.300 -0.002 0.000 1.030 504 R CA -0.852 55.237 56.100 -0.018 0.000 0.882 504 R CB 1.150 31.431 30.300 -0.031 0.000 1.250 504 R HN 0.494 nan 8.270 nan 0.000 0.465 505 N N 1.726 120.427 118.700 0.001 0.000 2.816 505 N HA 0.020 4.760 4.740 -0.000 0.000 0.236 505 N C 0.464 175.979 175.510 0.008 0.000 1.076 505 N CA -0.458 52.598 53.050 0.009 0.000 0.902 505 N CB 1.036 39.529 38.487 0.011 0.000 1.149 505 N HN 0.708 nan 8.380 nan 0.000 0.506 506 Q N 0.949 120.755 119.800 0.010 0.000 2.297 506 Q HA -0.186 4.154 4.340 -0.000 0.000 0.208 506 Q C 0.152 176.162 176.000 0.017 0.000 0.981 506 Q CA 1.200 57.012 55.803 0.015 0.000 0.876 506 Q CB -0.099 28.647 28.738 0.015 0.000 0.921 506 Q HN 0.489 nan 8.270 nan 0.000 0.446 507 Q N 0.659 120.468 119.800 0.015 0.000 2.819 507 Q HA 0.388 4.728 4.340 -0.000 0.000 0.392 507 Q C -0.516 175.491 176.000 0.012 0.000 1.088 507 Q CA -0.014 55.798 55.803 0.014 0.000 1.062 507 Q CB 1.046 29.793 28.738 0.014 0.000 1.369 507 Q HN 0.442 nan 8.270 nan 0.000 0.434 508 G N -1.141 107.665 108.800 0.010 0.000 3.039 508 G HA2 0.126 4.086 3.960 -0.000 0.000 0.202 508 G HA3 0.126 4.086 3.960 -0.000 0.000 0.202 508 G C -0.161 174.742 174.900 0.005 0.000 1.151 508 G CA -0.311 44.794 45.100 0.008 0.000 0.836 508 G HN 0.183 nan 8.290 nan 0.000 0.598 509 D N -0.093 120.308 120.400 0.001 0.000 2.290 509 D HA 0.077 4.717 4.640 -0.000 0.000 0.224 509 D C 0.998 177.291 176.300 -0.012 0.000 0.967 509 D CA 0.940 54.939 54.000 -0.002 0.000 0.893 509 D CB 0.201 41.002 40.800 0.001 0.000 1.037 509 D HN 0.156 nan 8.370 nan 0.000 0.477 510 M N 1.444 121.026 119.600 -0.032 0.000 2.741 510 M HA 0.240 4.720 4.480 -0.000 0.000 0.283 510 M C -2.127 174.153 176.300 -0.033 0.000 1.176 510 M CA -1.634 53.637 55.300 -0.049 0.000 1.139 510 M CB 1.827 34.357 32.600 -0.117 0.000 1.234 510 M HN -0.256 nan 8.290 nan 0.000 0.497 511 P HA -0.104 nan 4.420 nan 0.000 0.220 511 P C 0.207 177.527 177.300 0.033 0.000 1.148 511 P CA 1.323 64.432 63.100 0.015 0.000 0.803 511 P CB 0.009 31.727 31.700 0.030 0.000 0.782 512 N N -1.249 117.480 118.700 0.048 0.000 2.336 512 N HA 0.078 4.818 4.740 -0.000 0.000 0.189 512 N C 0.079 175.626 175.510 0.061 0.000 1.113 512 N CA -0.048 53.063 53.050 0.101 0.000 0.858 512 N CB -0.538 38.027 38.487 0.130 0.000 0.970 512 N HN 0.104 nan 8.380 nan 0.000 0.471 513 L N 1.148 122.364 121.223 -0.011 0.000 2.260 513 L HA 0.487 4.827 4.340 -0.000 0.000 0.289 513 L C -0.545 176.321 176.870 -0.008 0.000 1.057 513 L CA -0.795 54.012 54.840 -0.055 0.000 0.811 513 L CB 0.959 42.880 42.059 -0.231 0.000 1.184 513 L HN -0.039 nan 8.230 nan 0.000 0.429 514 V N 7.052 126.994 119.914 0.046 0.000 2.604 514 V HA 0.554 4.674 4.120 -0.000 0.000 0.305 514 V C -1.082 175.039 176.094 0.044 0.000 1.043 514 V CA -0.795 61.519 62.300 0.022 0.000 0.888 514 V CB 1.972 33.778 31.823 -0.029 0.000 0.995 514 V HN 0.850 nan 8.190 nan 0.000 0.429 515 L N 6.924 128.117 121.223 -0.051 0.000 2.309 515 L HA 0.783 5.123 4.340 -0.000 0.000 0.282 515 L C -1.068 175.610 176.870 -0.320 0.000 1.036 515 L CA -0.429 54.228 54.840 -0.305 0.000 0.806 515 L CB 1.896 43.788 42.059 -0.277 0.000 1.220 515 L HN 0.572 nan 8.230 nan 0.000 0.429 516 V N 5.352 125.028 119.914 -0.397 0.000 2.370 516 V HA 0.517 4.637 4.120 -0.000 0.000 0.279 516 V C -0.059 175.852 176.094 -0.305 0.000 1.029 516 V CA -0.542 61.550 62.300 -0.347 0.000 0.870 516 V CB 1.207 32.833 31.823 -0.329 0.000 0.984 516 V HN 0.813 nan 8.190 nan 0.000 0.451 517 R N 4.117 124.460 120.500 -0.260 0.000 2.480 517 R HA 0.583 4.923 4.340 -0.000 0.000 0.306 517 R C -1.452 174.746 176.300 -0.169 0.000 0.958 517 R CA -0.875 55.110 56.100 -0.191 0.000 0.861 517 R CB 1.455 31.663 30.300 -0.154 0.000 1.171 517 R HN 0.573 nan 8.270 nan 0.000 0.445 518 I N 6.034 126.528 120.570 -0.127 0.000 2.269 518 I HA 0.044 4.214 4.170 -0.000 0.000 0.293 518 I C 0.871 176.949 176.117 -0.066 0.000 1.106 518 I CA -0.145 61.097 61.300 -0.096 0.000 1.248 518 I CB 1.136 39.098 38.000 -0.063 0.000 1.444 518 I HN 0.750 nan 8.210 nan 0.000 0.497 519 L N 5.269 126.451 121.223 -0.070 0.000 2.141 519 L HA 0.042 4.382 4.340 -0.000 0.000 0.209 519 L C 0.944 177.799 176.870 -0.025 0.000 1.094 519 L CA 1.331 56.142 54.840 -0.048 0.000 0.763 519 L CB -0.539 41.487 42.059 -0.055 0.000 0.908 519 L HN 0.592 nan 8.230 nan 0.000 0.437 520 K N -1.824 118.565 120.400 -0.018 0.000 2.562 520 K HA 0.413 4.733 4.320 -0.000 0.000 0.267 520 K C -1.928 174.687 176.600 0.024 0.000 0.938 520 K CA -0.673 55.617 56.287 0.004 0.000 0.840 520 K CB 1.588 34.092 32.500 0.008 0.000 1.390 520 K HN -0.183 nan 8.250 nan 0.000 0.428 521 C N 5.155 124.480 119.300 0.043 0.000 3.044 521 C HA 0.368 4.828 4.460 -0.000 0.000 0.382 521 C C 1.122 176.167 174.990 0.091 0.000 1.071 521 C CA -0.603 58.462 59.018 0.079 0.000 1.296 521 C CB 0.718 28.512 27.740 0.090 0.000 1.730 521 C HN 1.155 nan 8.230 nan 0.000 0.513 522 R N 2.119 122.681 120.500 0.104 0.000 2.082 522 R HA -0.090 4.250 4.340 -0.000 0.000 0.228 522 R C 1.816 178.191 176.300 0.125 0.000 1.140 522 R CA 2.268 58.426 56.100 0.097 0.000 0.920 522 R CB -0.501 29.859 30.300 0.099 0.000 0.828 522 R HN 0.777 nan 8.270 nan 0.000 0.430 523 F N 1.072 121.035 119.950 0.022 0.000 2.048 523 F HA -0.371 4.156 4.527 -0.000 0.000 0.296 523 F C 2.579 178.392 175.800 0.022 0.000 1.109 523 F CA 2.806 60.819 58.000 0.022 0.000 1.214 523 F CB -0.618 38.397 39.000 0.026 0.000 0.963 523 F HN 0.291 nan 8.300 nan 0.000 0.491 524 T N -3.502 111.152 114.554 0.168 0.000 3.040 524 T HA 0.324 4.674 4.350 -0.000 0.000 0.252 524 T C 1.849 176.560 174.700 0.018 0.000 1.064 524 T CA 0.841 62.975 62.100 0.058 0.000 1.110 524 T CB -0.042 68.918 68.868 0.153 0.000 0.921 524 T HN 0.821 nan 8.240 nan 0.000 0.480 525 G N 1.478 110.300 108.800 0.038 0.000 2.212 525 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.266 525 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.266 525 G C -0.075 174.837 174.900 0.020 0.000 0.978 525 G CA 0.291 45.402 45.100 0.018 0.000 0.632 525 G HN 0.720 nan 8.290 nan 0.000 0.537 526 D N 1.989 122.409 120.400 0.033 0.000 2.374 526 D HA 0.482 5.122 4.640 -0.000 0.000 0.240 526 D C 1.222 177.537 176.300 0.024 0.000 1.229 526 D CA 0.857 54.875 54.000 0.029 0.000 0.895 526 D CB 0.226 41.051 40.800 0.042 0.000 1.046 526 D HN 0.489 nan 8.370 nan 0.000 0.498 527 T N 0.134 114.694 114.554 0.010 0.000 2.889 527 T HA 0.840 5.190 4.350 -0.000 0.000 0.278 527 T C 0.662 175.355 174.700 -0.011 0.000 0.995 527 T CA -0.109 61.990 62.100 -0.002 0.000 0.966 527 T CB 1.488 70.353 68.868 -0.004 0.000 1.237 527 T HN 0.576 nan 8.240 nan 0.000 0.591 528 G N -0.166 108.619 108.800 -0.025 0.000 2.566 528 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.599 528 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.599 528 G C -0.593 174.273 174.900 -0.057 0.000 1.292 528 G CA -0.661 44.420 45.100 -0.032 0.000 0.922 528 G HN 1.033 nan 8.290 nan 0.000 0.514 529 I N 1.809 122.342 120.570 -0.062 0.000 2.664 529 I HA 0.240 4.410 4.170 -0.000 0.000 0.284 529 I C 1.827 177.881 176.117 -0.104 0.000 1.154 529 I CA 0.619 61.853 61.300 -0.111 0.000 1.402 529 I CB 0.768 38.708 38.000 -0.100 0.000 1.395 529 I HN 0.890 nan 8.210 nan 0.000 0.545 530 A N 5.581 128.316 122.820 -0.142 0.000 1.855 530 A HA 0.425 4.745 4.320 -0.000 0.000 0.213 530 A C 1.157 178.688 177.584 -0.088 0.000 1.195 530 A CA 1.306 53.284 52.037 -0.098 0.000 0.610 530 A CB -0.271 18.660 19.000 -0.114 0.000 0.837 530 A HN 0.864 nan 8.150 nan 0.000 0.444 531 G N -3.428 105.255 108.800 -0.195 0.000 2.364 531 G HA2 0.468 4.428 3.960 -0.000 0.000 0.286 531 G HA3 0.468 4.428 3.960 -0.000 0.000 0.286 531 G C -1.431 173.250 174.900 -0.365 0.000 1.241 531 G CA -0.399 44.628 45.100 -0.121 0.000 0.887 531 G HN 0.238 nan 8.290 nan 0.000 0.484 532 Y N -0.917 119.417 120.300 0.057 0.000 2.665 532 Y HA 0.891 5.441 4.550 -0.000 0.000 0.336 532 Y C 0.527 176.457 175.900 0.049 0.000 1.085 532 Y CA -0.956 57.172 58.100 0.047 0.000 1.096 532 Y CB 2.223 40.735 38.460 0.087 0.000 1.301 532 Y HN 0.536 nan 8.280 nan 0.000 0.493 533 M N 0.357 120.086 119.600 0.214 0.000 2.578 533 M HA 0.374 4.854 4.480 -0.000 0.000 0.276 533 M C -1.808 174.574 176.300 0.137 0.000 1.245 533 M CA -0.718 54.678 55.300 0.160 0.000 0.871 533 M CB 3.302 35.988 32.600 0.143 0.000 1.722 533 M HN 0.579 nan 8.290 nan 0.000 0.473 534 E N 0.975 121.258 120.200 0.138 0.000 2.210 534 E HA 0.344 4.694 4.350 -0.000 0.000 0.266 534 E C -1.902 174.817 176.600 0.198 0.000 0.883 534 E CA -0.727 55.749 56.400 0.126 0.000 0.761 534 E CB 2.930 32.675 29.700 0.075 0.000 1.156 534 E HN 0.451 nan 8.360 nan 0.000 0.412 535 Y N 2.840 123.166 120.300 0.043 0.000 2.359 535 Y HA 0.089 4.639 4.550 -0.000 0.000 0.334 535 Y C -0.144 175.789 175.900 0.054 0.000 1.058 535 Y CA -0.528 57.605 58.100 0.054 0.000 1.244 535 Y CB 0.403 38.883 38.460 0.034 0.000 1.187 535 Y HN 0.474 nan 8.280 nan 0.000 0.510 536 N N 5.509 124.011 118.700 -0.329 0.000 2.485 536 N HA 0.138 4.878 4.740 -0.000 0.000 0.243 536 N C 0.432 175.597 175.510 -0.576 0.000 0.987 536 N CA -0.385 52.480 53.050 -0.309 0.000 0.940 536 N CB 0.559 38.971 38.487 -0.124 0.000 1.122 536 N HN 0.695 nan 8.380 nan 0.000 0.509 537 K N 1.395 121.525 120.400 -0.450 0.000 2.281 537 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 537 K C 1.112 177.595 176.600 -0.194 0.000 1.046 537 K CA 0.852 56.928 56.287 -0.351 0.000 0.938 537 K CB 0.208 32.629 32.500 -0.133 0.000 0.737 537 K HN 0.610 nan 8.250 nan 0.000 0.458 538 E N 0.168 120.280 120.200 -0.147 0.000 2.004 538 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 538 E C 2.236 178.805 176.600 -0.052 0.000 0.987 538 E CA 1.940 58.296 56.400 -0.074 0.000 0.822 538 E CB -0.526 29.138 29.700 -0.061 0.000 0.779 538 E HN 0.389 nan 8.360 nan 0.000 0.458 539 T N -2.180 112.344 114.554 -0.050 0.000 3.007 539 T HA 0.049 4.399 4.350 -0.000 0.000 0.270 539 T C 1.508 176.311 174.700 0.172 0.000 1.107 539 T CA 1.213 63.337 62.100 0.039 0.000 1.118 539 T CB -0.241 68.620 68.868 -0.011 0.000 0.889 539 T HN 0.369 nan 8.240 nan 0.000 0.506 540 G N 0.183 108.969 108.800 -0.024 0.000 2.166 540 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 540 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 540 G C -0.134 174.918 174.900 0.254 0.000 0.986 540 G CA 0.190 45.292 45.100 0.003 0.000 0.683 540 G HN 0.591 nan 8.290 nan 0.000 0.527 541 W N -1.423 119.876 121.300 -0.001 0.000 2.390 541 W HA 0.756 5.416 4.660 0.000 0.000 0.362 541 W C 0.079 176.740 176.519 0.238 0.000 1.206 541 W CA -1.111 56.305 57.345 0.118 0.000 1.355 541 W CB 0.704 30.174 29.460 0.018 0.000 1.278 541 W HN -0.011 nan 8.180 nan 0.000 0.653 542 L N 2.491 123.977 121.223 0.440 0.000 2.321 542 L HA 0.276 4.616 4.340 -0.000 0.000 0.272 542 L C -0.171 176.895 176.870 0.327 0.000 1.050 542 L CA -0.644 54.413 54.840 0.361 0.000 0.893 542 L CB -0.070 42.140 42.059 0.252 0.000 1.272 542 L HN 0.311 nan 8.230 nan 0.000 0.435 543 E N 4.983 125.343 120.200 0.266 0.000 2.373 543 E HA 0.271 4.621 4.350 -0.000 0.000 0.263 543 E C -2.136 174.558 176.600 0.157 0.000 1.073 543 E CA -1.624 54.890 56.400 0.189 0.000 0.894 543 E CB 0.420 30.185 29.700 0.108 0.000 1.008 543 E HN 0.337 nan 8.360 nan 0.000 0.420 544 P HA -0.019 nan 4.420 nan 0.000 0.271 544 P C -0.757 176.609 177.300 0.110 0.000 1.218 544 P CA -0.012 63.162 63.100 0.124 0.000 0.780 544 P CB 1.282 33.044 31.700 0.103 0.000 0.901 545 S N 0.591 116.369 115.700 0.131 0.000 2.661 545 S HA 0.646 5.116 4.470 -0.000 0.000 0.285 545 S C -1.093 173.587 174.600 0.134 0.000 1.138 545 S CA -0.564 57.709 58.200 0.121 0.000 0.855 545 S CB 1.042 64.319 63.200 0.127 0.000 1.136 545 S HN 0.518 nan 8.310 nan 0.000 0.484 546 S N 1.977 117.742 115.700 0.108 0.000 2.659 546 S HA 0.781 5.251 4.470 -0.000 0.000 0.312 546 S C -1.081 173.580 174.600 0.103 0.000 1.114 546 S CA -0.531 57.725 58.200 0.093 0.000 1.063 546 S CB 1.009 64.244 63.200 0.058 0.000 0.996 546 S HN 0.845 nan 8.310 nan 0.000 0.478 547 Y N 1.473 121.685 120.300 -0.146 0.000 2.741 547 Y HA 0.628 5.178 4.550 -0.000 0.000 0.339 547 Y C -1.905 173.759 175.900 -0.393 0.000 1.226 547 Y CA -0.258 57.655 58.100 -0.312 0.000 1.072 547 Y CB 1.179 39.345 38.460 -0.490 0.000 1.331 547 Y HN 1.170 nan 8.280 nan 0.000 0.453 548 S N 1.318 116.084 115.700 -1.557 0.000 2.582 548 S HA 0.657 5.127 4.470 -0.000 0.000 0.296 548 S C -0.797 173.130 174.600 -1.122 0.000 1.118 548 S CA -0.417 57.211 58.200 -0.955 0.000 0.947 548 S CB 0.755 63.717 63.200 -0.398 0.000 1.131 548 S HN 1.293 nan 8.310 nan 0.000 0.453 549 G N 0.000 108.472 108.800 -0.546 0.000 5.446 549 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 549 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 549 G CA 0.000 44.992 45.100 -0.180 0.000 0.502 549 G HN 0.000 nan 8.290 nan 0.000 0.925