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 1ykp_1_D DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRHRH KNDRYLAPLD PNFGGVGRXL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFENC 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 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 0.000 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N 0.634 123.453 122.820 -0.001 0.000 2.388 302 A HA 0.626 4.947 4.320 0.002 0.000 0.257 302 A C 0.433 178.022 177.584 0.009 0.000 1.095 302 A CA 0.445 52.485 52.037 0.005 0.000 0.791 302 A CB 0.153 19.155 19.000 0.003 0.000 1.029 302 A HN 0.921 nan 8.150 nan 0.000 0.489 303 Q N 1.054 120.861 119.800 0.012 0.000 2.245 303 Q HA 0.486 4.828 4.340 0.002 0.000 0.256 303 Q C -0.555 175.456 176.000 0.017 0.000 0.942 303 Q CA -0.325 55.484 55.803 0.009 0.000 0.896 303 Q CB 0.905 29.643 28.738 0.000 0.000 1.272 303 Q HN 0.845 nan 8.270 nan 0.000 0.442 304 D N 0.862 121.271 120.400 0.015 0.000 2.470 304 D HA 0.128 4.770 4.640 0.002 0.000 0.226 304 D C 0.110 176.409 176.300 -0.003 0.000 1.196 304 D CA 0.105 54.118 54.000 0.021 0.000 0.979 304 D CB 0.038 40.851 40.800 0.022 0.000 1.059 304 D HN 0.641 nan 8.370 nan 0.000 0.515 305 N N 0.443 119.134 118.700 -0.015 0.000 2.171 305 N HA 0.102 4.844 4.740 0.002 0.000 0.212 305 N C -0.498 174.956 175.510 -0.095 0.000 1.184 305 N CA -0.486 52.533 53.050 -0.051 0.000 0.888 305 N CB 0.790 39.247 38.487 -0.050 0.000 1.038 305 N HN -0.014 nan 8.380 nan 0.000 0.517 306 S N 0.165 115.812 115.700 -0.090 0.000 2.568 306 S HA 0.613 5.084 4.470 0.002 0.000 0.302 306 S C -0.612 173.839 174.600 -0.248 0.000 1.082 306 S CA -0.861 57.204 58.200 -0.225 0.000 1.009 306 S CB 1.856 64.862 63.200 -0.323 0.000 1.069 306 S HN 0.055 nan 8.310 nan 0.000 0.500 307 R N 0.723 120.972 120.500 -0.417 0.000 2.807 307 R HA 0.582 4.923 4.340 0.002 0.000 0.276 307 R C -1.665 174.307 176.300 -0.547 0.000 0.979 307 R CA -0.565 55.379 56.100 -0.260 0.000 0.928 307 R CB 1.017 31.246 30.300 -0.120 0.000 1.191 307 R HN 0.544 nan 8.270 nan 0.000 0.471 308 F N 0.030 120.001 119.950 0.036 0.000 2.495 308 F HA 0.321 4.849 4.527 0.002 0.000 0.327 308 F C 0.530 176.354 175.800 0.040 0.000 1.103 308 F CA -1.140 56.888 58.000 0.047 0.000 0.949 308 F CB 1.542 40.564 39.000 0.038 0.000 1.142 308 F HN 0.009 nan 8.300 nan 0.000 0.457 309 V N 4.864 124.888 119.914 0.184 0.000 2.644 309 V HA -0.122 3.999 4.120 0.002 0.000 0.305 309 V C 0.616 176.769 176.094 0.100 0.000 1.053 309 V CA -0.074 62.279 62.300 0.088 0.000 1.186 309 V CB -0.562 31.243 31.823 -0.030 0.000 0.895 309 V HN 0.342 nan 8.190 nan 0.000 0.490 310 I N 5.449 126.065 120.570 0.077 0.000 2.710 310 I HA 0.079 4.250 4.170 0.002 0.000 0.286 310 I C 1.137 177.296 176.117 0.070 0.000 1.181 310 I CA 0.213 61.557 61.300 0.075 0.000 1.430 310 I CB -0.234 37.803 38.000 0.061 0.000 1.367 310 I HN 0.617 nan 8.210 nan 0.000 0.577 311 R N 3.448 124.002 120.500 0.089 0.000 2.537 311 R HA 0.009 4.350 4.340 0.002 0.000 0.280 311 R C -0.172 176.220 176.300 0.152 0.000 1.058 311 R CA -0.318 55.863 56.100 0.135 0.000 1.057 311 R CB 0.272 30.647 30.300 0.126 0.000 0.973 311 R HN 0.451 nan 8.270 nan 0.000 0.438 312 D N 2.687 123.202 120.400 0.191 0.000 2.393 312 D HA 0.049 4.690 4.640 0.002 0.000 0.232 312 D C 0.476 176.964 176.300 0.313 0.000 1.192 312 D CA -0.094 54.017 54.000 0.185 0.000 0.882 312 D CB 0.643 41.507 40.800 0.107 0.000 1.038 312 D HN 0.358 nan 8.370 nan 0.000 0.499 313 R N 2.600 123.238 120.500 0.229 0.000 2.323 313 R HA 0.095 4.436 4.340 0.002 0.000 0.198 313 R C 0.846 177.259 176.300 0.188 0.000 0.988 313 R CA 0.199 56.427 56.100 0.213 0.000 1.041 313 R CB 0.298 30.674 30.300 0.126 0.000 0.926 313 R HN 0.376 nan 8.270 nan 0.000 0.476 314 N N -0.463 118.350 118.700 0.188 0.000 2.325 314 N HA -0.098 4.643 4.740 0.002 0.000 0.182 314 N C 0.894 176.517 175.510 0.189 0.000 1.088 314 N CA 0.342 53.487 53.050 0.157 0.000 0.879 314 N CB 0.252 38.813 38.487 0.124 0.000 0.983 314 N HN 0.407 nan 8.380 nan 0.000 0.471 315 W N 2.010 123.317 121.300 0.011 0.000 2.525 315 W HA 0.034 4.694 4.660 0.000 0.000 0.288 315 W C 0.462 176.922 176.519 -0.099 0.000 1.200 315 W CA 0.674 57.977 57.345 -0.070 0.000 1.349 315 W CB -0.119 29.261 29.460 -0.134 0.000 1.102 315 W HN -0.021 nan 8.180 nan 0.000 0.558 316 H N 1.479 120.635 119.070 0.143 0.000 2.671 316 H HA 0.123 4.680 4.556 0.003 0.000 0.372 316 H C -1.701 173.623 175.328 -0.007 0.000 1.227 316 H CA -0.857 55.218 56.048 0.045 0.000 1.426 316 H CB 0.085 29.914 29.762 0.112 0.000 1.480 316 H HN -0.125 nan 8.280 nan 0.000 0.611 317 P HA 0.027 nan 4.420 nan 0.000 0.272 317 P C 0.068 177.428 177.300 0.100 0.000 1.230 317 P CA -0.440 62.706 63.100 0.076 0.000 0.788 317 P CB 1.024 32.770 31.700 0.076 0.000 0.949 318 K N 0.500 120.945 120.400 0.075 0.000 2.120 318 K HA 0.358 4.680 4.320 0.002 0.000 0.245 318 K C 1.470 178.112 176.600 0.070 0.000 1.024 318 K CA -0.417 55.911 56.287 0.069 0.000 0.906 318 K CB -0.232 32.301 32.500 0.055 0.000 1.051 318 K HN 0.430 nan 8.250 nan 0.000 0.491 319 A N 0.726 123.579 122.820 0.055 0.000 1.855 319 A HA -0.071 4.250 4.320 0.002 0.000 0.215 319 A C 0.613 178.222 177.584 0.041 0.000 1.191 319 A CA 0.977 53.041 52.037 0.046 0.000 0.613 319 A CB -0.252 18.766 19.000 0.030 0.000 0.829 319 A HN 0.393 nan 8.150 nan 0.000 0.442 320 L N 2.076 123.319 121.223 0.035 0.000 2.268 320 L HA 0.475 4.816 4.340 0.002 0.000 0.289 320 L C -0.351 176.544 176.870 0.042 0.000 1.064 320 L CA 0.559 55.414 54.840 0.025 0.000 0.824 320 L CB 0.551 42.620 42.059 0.016 0.000 1.202 320 L HN 0.259 nan 8.230 nan 0.000 0.433 321 T N 2.886 117.477 114.554 0.061 0.000 3.038 321 T HA 0.426 4.777 4.350 0.002 0.000 0.344 321 T C -2.139 172.613 174.700 0.086 0.000 1.054 321 T CA -1.430 60.721 62.100 0.085 0.000 1.092 321 T CB 1.163 70.110 68.868 0.131 0.000 1.031 321 T HN 0.397 nan 8.240 nan 0.000 0.482 322 P HA -0.008 nan 4.420 nan 0.000 0.225 322 P C 0.842 178.174 177.300 0.054 0.000 1.148 322 P CA 0.721 63.842 63.100 0.035 0.000 0.779 322 P CB 0.163 31.872 31.700 0.014 0.000 0.780 323 D N -1.994 118.456 120.400 0.083 0.000 2.269 323 D HA -0.121 4.520 4.640 0.002 0.000 0.208 323 D C 0.346 176.748 176.300 0.170 0.000 0.963 323 D CA 0.795 54.848 54.000 0.088 0.000 0.864 323 D CB -0.528 40.314 40.800 0.071 0.000 0.936 323 D HN 0.206 nan 8.370 nan 0.000 0.505 324 Y N 2.368 122.705 120.300 0.061 0.000 2.691 324 Y HA 0.172 4.724 4.550 0.002 0.000 0.338 324 Y C 1.097 177.050 175.900 0.088 0.000 1.148 324 Y CA -1.014 57.162 58.100 0.127 0.000 1.430 324 Y CB -0.414 38.136 38.460 0.150 0.000 1.303 324 Y HN -0.253 nan 8.280 nan 0.000 0.499 325 K N 1.315 121.754 120.400 0.065 0.000 2.097 325 K HA -0.238 4.083 4.320 0.002 0.000 0.214 325 K C 1.545 178.040 176.600 -0.175 0.000 1.052 325 K CA 2.470 58.720 56.287 -0.062 0.000 0.932 325 K CB -0.129 32.344 32.500 -0.046 0.000 0.716 325 K HN 0.538 nan 8.250 nan 0.000 0.455 326 T N 0.446 114.809 114.554 -0.319 0.000 3.007 326 T HA -0.086 4.265 4.350 0.002 0.000 0.270 326 T C 1.880 176.378 174.700 -0.336 0.000 1.107 326 T CA 1.349 63.276 62.100 -0.288 0.000 1.118 326 T CB -0.152 68.578 68.868 -0.229 0.000 0.889 326 T HN 0.398 nan 8.240 nan 0.000 0.506 327 S N 0.752 116.160 115.700 -0.488 0.000 2.522 327 S HA 0.078 4.550 4.470 0.002 0.000 0.227 327 S C 1.904 176.419 174.600 -0.141 0.000 0.986 327 S CA 0.121 58.140 58.200 -0.302 0.000 0.929 327 S CB -0.673 62.371 63.200 -0.260 0.000 0.769 327 S HN 0.479 nan 8.310 nan 0.000 0.529 328 I N 1.831 122.329 120.570 -0.120 0.000 2.142 328 I HA -0.093 4.079 4.170 0.002 0.000 0.240 328 I C 2.842 178.928 176.117 -0.052 0.000 1.078 328 I CA 1.493 62.754 61.300 -0.065 0.000 1.343 328 I CB -0.386 37.581 38.000 -0.054 0.000 1.046 328 I HN 0.470 nan 8.210 nan 0.000 0.405 329 A N 0.017 122.803 122.820 -0.058 0.000 2.238 329 A HA 0.105 4.426 4.320 0.002 0.000 0.210 329 A C 1.720 179.281 177.584 -0.039 0.000 1.179 329 A CA 0.154 52.167 52.037 -0.041 0.000 0.827 329 A CB -0.190 18.788 19.000 -0.036 0.000 0.856 329 A HN 0.293 nan 8.150 nan 0.000 0.488 330 R N 0.879 121.347 120.500 -0.054 0.000 2.702 330 R HA 0.179 4.520 4.340 0.002 0.000 0.314 330 R C -0.631 175.652 176.300 -0.027 0.000 1.152 330 R CA 0.430 56.505 56.100 -0.041 0.000 1.097 330 R CB 0.032 30.302 30.300 -0.049 0.000 1.343 330 R HN 0.482 nan 8.270 nan 0.000 0.575 331 S N 0.169 115.856 115.700 -0.021 0.000 2.547 331 S HA 0.505 4.976 4.470 0.002 0.000 0.281 331 S C -2.708 171.890 174.600 -0.003 0.000 1.118 331 S CA -1.754 56.441 58.200 -0.008 0.000 0.947 331 S CB 2.209 65.406 63.200 -0.005 0.000 1.053 331 S HN -0.063 nan 8.310 nan 0.000 0.482 332 P HA 0.304 nan 4.420 nan 0.000 0.267 332 P C 0.256 177.559 177.300 0.005 0.000 1.205 332 P CA -0.473 62.629 63.100 0.003 0.000 0.765 332 P CB 0.611 32.314 31.700 0.006 0.000 0.828 333 R N 0.684 121.186 120.500 0.004 0.000 2.161 333 R HA 0.067 4.408 4.340 0.002 0.000 0.213 333 R C 0.983 177.287 176.300 0.007 0.000 1.055 333 R CA 0.651 56.753 56.100 0.005 0.000 0.996 333 R CB -0.051 30.251 30.300 0.002 0.000 0.901 333 R HN 0.591 nan 8.270 nan 0.000 0.456 334 Q N 0.302 120.106 119.800 0.007 0.000 2.318 334 Q HA 0.395 4.737 4.340 0.002 0.000 0.222 334 Q C -0.252 175.755 176.000 0.011 0.000 1.003 334 Q CA -0.230 55.578 55.803 0.008 0.000 0.936 334 Q CB 0.770 29.512 28.738 0.007 0.000 1.204 334 Q HN 0.085 nan 8.270 nan 0.000 0.524 335 A N 0.973 123.801 122.820 0.013 0.000 2.322 335 A HA 0.396 4.717 4.320 0.002 0.000 0.269 335 A C -0.015 177.578 177.584 0.015 0.000 1.094 335 A CA -0.518 51.528 52.037 0.015 0.000 0.807 335 A CB 0.190 19.200 19.000 0.017 0.000 1.047 335 A HN 0.636 nan 8.150 nan 0.000 0.487 336 L N 1.842 123.075 121.223 0.017 0.000 2.453 336 L HA 0.132 4.473 4.340 0.002 0.000 0.272 336 L C -0.127 176.753 176.870 0.017 0.000 1.182 336 L CA -0.175 54.675 54.840 0.016 0.000 0.858 336 L CB 0.504 42.573 42.059 0.018 0.000 1.120 336 L HN 0.413 nan 8.230 nan 0.000 0.474 337 V N 2.598 122.521 119.914 0.015 0.000 2.567 337 V HA 0.153 4.275 4.120 0.002 0.000 0.289 337 V C 0.503 176.608 176.094 0.019 0.000 1.049 337 V CA -0.348 61.962 62.300 0.016 0.000 0.969 337 V CB 1.691 33.523 31.823 0.014 0.000 0.995 337 V HN 0.772 nan 8.190 nan 0.000 0.471 338 S N 5.120 120.833 115.700 0.022 0.000 2.489 338 S HA 0.645 5.116 4.470 0.002 0.000 0.277 338 S C -0.260 174.355 174.600 0.026 0.000 1.230 338 S CA -0.365 57.850 58.200 0.025 0.000 1.053 338 S CB 0.185 63.402 63.200 0.028 0.000 0.955 338 S HN 0.586 nan 8.310 nan 0.000 0.488 339 I N 1.439 122.027 120.570 0.029 0.000 2.689 339 I HA 0.684 4.855 4.170 0.002 0.000 0.299 339 I C -2.451 173.688 176.117 0.037 0.000 1.059 339 I CA -2.632 58.686 61.300 0.029 0.000 1.055 339 I CB 1.093 39.108 38.000 0.025 0.000 1.243 339 I HN 0.319 nan 8.210 nan 0.000 0.425 340 P HA 0.224 nan 4.420 nan 0.000 0.272 340 P C -1.223 176.107 177.300 0.050 0.000 1.230 340 P CA -0.265 62.861 63.100 0.044 0.000 0.788 340 P CB 0.521 32.245 31.700 0.040 0.000 0.949 341 Q N 0.301 120.138 119.800 0.062 0.000 2.267 341 Q HA 0.414 4.755 4.340 0.002 0.000 0.255 341 Q C 0.393 176.431 176.000 0.063 0.000 0.923 341 Q CA -0.341 55.507 55.803 0.075 0.000 0.925 341 Q CB 1.078 29.884 28.738 0.112 0.000 1.195 341 Q HN 0.606 nan 8.270 nan 0.000 0.417 342 S N 1.357 117.091 115.700 0.057 0.000 2.837 342 S HA 0.408 4.879 4.470 0.002 0.000 0.314 342 S C 0.685 175.316 174.600 0.052 0.000 1.098 342 S CA -0.843 57.384 58.200 0.046 0.000 0.903 342 S CB 0.435 63.654 63.200 0.033 0.000 1.310 342 S HN 0.746 nan 8.310 nan 0.000 0.581 343 I N 0.880 121.474 120.570 0.040 0.000 2.830 343 I HA -0.046 4.125 4.170 0.002 0.000 0.263 343 I C 1.825 177.961 176.117 0.032 0.000 1.230 343 I CA 0.791 62.115 61.300 0.039 0.000 1.480 343 I CB -0.256 37.760 38.000 0.026 0.000 1.095 343 I HN 0.677 nan 8.210 nan 0.000 0.455 344 S N 0.577 116.293 115.700 0.026 0.000 2.428 344 S HA -0.122 4.349 4.470 0.002 0.000 0.230 344 S C 1.553 176.162 174.600 0.014 0.000 1.014 344 S CA 1.223 59.433 58.200 0.016 0.000 0.957 344 S CB -0.053 63.155 63.200 0.013 0.000 0.784 344 S HN 0.502 nan 8.310 nan 0.000 0.499 345 E N -0.005 120.210 120.200 0.026 0.000 2.415 345 E HA 0.054 4.405 4.350 0.002 0.000 0.197 345 E C 1.735 178.344 176.600 0.015 0.000 1.007 345 E CA 0.711 57.119 56.400 0.014 0.000 0.890 345 E CB 0.218 29.936 29.700 0.031 0.000 0.891 345 E HN 0.541 nan 8.360 nan 0.000 0.496 346 T N -2.131 112.474 114.554 0.085 0.000 3.092 346 T HA 0.143 4.494 4.350 0.002 0.000 0.258 346 T C 0.702 175.498 174.700 0.160 0.000 1.031 346 T CA -0.006 62.220 62.100 0.210 0.000 0.925 346 T CB -0.140 68.927 68.868 0.331 0.000 1.036 346 T HN 0.077 nan 8.240 nan 0.000 0.544 347 T N -1.769 112.819 114.554 0.057 0.000 2.940 347 T HA 0.829 5.181 4.350 0.002 0.000 0.288 347 T C -0.030 174.662 174.700 -0.014 0.000 1.045 347 T CA -0.584 61.538 62.100 0.036 0.000 1.018 347 T CB 1.898 70.780 68.868 0.023 0.000 1.151 347 T HN 0.598 nan 8.240 nan 0.000 0.529 348 G N 0.605 109.387 108.800 -0.031 0.000 2.489 348 G HA2 0.605 4.566 3.960 0.002 0.000 0.291 348 G HA3 0.605 4.566 3.960 0.002 0.000 0.291 348 G C -3.193 171.644 174.900 -0.106 0.000 1.487 348 G CA -1.076 43.991 45.100 -0.056 0.000 0.795 348 G HN 0.789 nan 8.290 nan 0.000 0.513 349 P HA 0.256 nan 4.420 nan 0.000 0.272 349 P C -0.946 176.070 177.300 -0.473 0.000 1.223 349 P CA -0.471 62.390 63.100 -0.398 0.000 0.784 349 P CB 1.154 32.449 31.700 -0.674 0.000 0.923 350 N N 1.162 119.583 118.700 -0.464 0.000 2.342 350 N HA 0.207 4.948 4.740 0.002 0.000 0.293 350 N C -0.997 174.237 175.510 -0.460 0.000 1.026 350 N CA -0.604 52.260 53.050 -0.309 0.000 0.857 350 N CB 0.607 38.998 38.487 -0.160 0.000 1.256 350 N HN 0.232 nan 8.380 nan 0.000 0.484 351 F N 1.419 121.352 119.950 -0.028 0.000 2.684 351 F HA 0.244 4.772 4.527 0.002 0.000 0.298 351 F C 1.918 177.698 175.800 -0.034 0.000 1.120 351 F CA -0.376 57.606 58.000 -0.030 0.000 1.332 351 F CB 0.487 39.517 39.000 0.050 0.000 0.986 351 F HN 0.431 nan 8.300 nan 0.000 0.524 352 S N -0.603 115.068 115.700 -0.049 0.000 2.400 352 S HA -0.224 4.247 4.470 0.002 0.000 0.232 352 S C 1.339 175.850 174.600 -0.148 0.000 1.025 352 S CA 1.488 59.617 58.200 -0.118 0.000 0.993 352 S CB -0.401 62.593 63.200 -0.342 0.000 0.808 352 S HN 0.581 nan 8.310 nan 0.000 0.478 353 H N -0.623 118.522 119.070 0.125 0.000 2.539 353 H HA 0.335 4.893 4.556 0.002 0.000 0.269 353 H C 0.056 175.397 175.328 0.022 0.000 0.980 353 H CA -0.572 55.519 56.048 0.071 0.000 1.152 353 H CB 0.127 29.910 29.762 0.036 0.000 1.407 353 H HN 0.162 nan 8.280 nan 0.000 0.564 354 L N 1.889 123.108 121.223 -0.006 0.000 2.499 354 L HA 0.149 4.490 4.340 0.002 0.000 0.273 354 L C 0.951 177.611 176.870 -0.350 0.000 1.195 354 L CA 0.087 54.798 54.840 -0.216 0.000 0.882 354 L CB 0.553 42.378 42.059 -0.390 0.000 1.133 354 L HN 0.196 nan 8.230 nan 0.000 0.483 355 G N 5.465 114.126 108.800 -0.232 0.000 2.605 355 G HA2 0.236 4.197 3.960 0.002 0.000 0.301 355 G HA3 0.236 4.197 3.960 0.002 0.000 0.301 355 G C -0.514 174.302 174.900 -0.140 0.000 0.881 355 G CA -0.415 44.617 45.100 -0.114 0.000 1.553 355 G HN 0.445 nan 8.290 nan 0.000 0.483 356 F N 1.726 121.697 119.950 0.035 0.000 2.427 356 F HA 0.433 4.961 4.527 0.002 0.000 0.352 356 F C 1.349 177.161 175.800 0.019 0.000 1.100 356 F CA -0.299 57.719 58.000 0.030 0.000 1.191 356 F CB 1.294 40.313 39.000 0.031 0.000 1.128 356 F HN 0.463 nan 8.300 nan 0.000 0.533 357 G N 1.059 109.981 108.800 0.204 0.000 2.606 357 G HA2 0.369 4.331 3.960 0.002 0.000 0.252 357 G HA3 0.369 4.331 3.960 0.002 0.000 0.252 357 G C 0.821 175.759 174.900 0.063 0.000 1.206 357 G CA -0.177 44.977 45.100 0.091 0.000 0.861 357 G HN 0.913 nan 8.290 nan 0.000 0.561 358 A N 0.199 122.963 122.820 -0.094 0.000 1.978 358 A HA -0.097 4.224 4.320 0.002 0.000 0.220 358 A C 1.601 179.075 177.584 -0.183 0.000 1.170 358 A CA 1.399 53.322 52.037 -0.189 0.000 0.636 358 A CB -0.375 18.431 19.000 -0.323 0.000 0.810 358 A HN 0.620 nan 8.150 nan 0.000 0.448 359 H N -0.563 118.601 119.070 0.157 0.000 2.524 359 H HA 0.185 4.742 4.556 0.002 0.000 0.299 359 H C 0.270 175.686 175.328 0.146 0.000 1.074 359 H CA -0.266 55.837 56.048 0.091 0.000 1.115 359 H CB -0.046 29.740 29.762 0.041 0.000 1.522 359 H HN 0.404 nan 8.280 nan 0.000 0.543 360 D N -0.103 120.501 120.400 0.340 0.000 2.219 360 D HA -0.115 4.526 4.640 0.002 0.000 0.205 360 D C 1.697 178.248 176.300 0.417 0.000 0.970 360 D CA 1.073 55.276 54.000 0.338 0.000 0.851 360 D CB -0.003 41.012 40.800 0.358 0.000 0.943 360 D HN 0.763 nan 8.370 nan 0.000 0.488 361 H N -2.622 116.607 119.070 0.264 0.000 2.529 361 H HA 0.274 4.831 4.556 0.002 0.000 0.277 361 H C -0.322 175.234 175.328 0.379 0.000 1.004 361 H CA -0.336 55.938 56.048 0.377 0.000 1.167 361 H CB 0.389 30.207 29.762 0.094 0.000 1.445 361 H HN -0.212 nan 8.280 nan 0.000 0.554 362 D N 0.996 121.383 120.400 -0.022 0.000 2.408 362 D HA 0.094 4.736 4.640 0.002 0.000 0.261 362 D C 0.345 176.680 176.300 0.057 0.000 1.190 362 D CA -0.572 53.384 54.000 -0.073 0.000 0.910 362 D CB 1.048 41.677 40.800 -0.284 0.000 1.097 362 D HN 0.179 nan 8.370 nan 0.000 0.522 363 L N 2.844 124.130 121.223 0.105 0.000 2.465 363 L HA -0.004 4.337 4.340 0.002 0.000 0.224 363 L C 1.965 178.926 176.870 0.151 0.000 1.145 363 L CA 0.623 55.517 54.840 0.090 0.000 0.834 363 L CB -0.177 41.940 42.059 0.097 0.000 0.944 363 L HN 0.431 nan 8.230 nan 0.000 0.451 364 L N -1.562 119.737 121.223 0.127 0.000 2.341 364 L HA -0.018 4.323 4.340 0.002 0.000 0.214 364 L C 1.790 178.704 176.870 0.073 0.000 1.115 364 L CA 1.544 56.457 54.840 0.123 0.000 0.820 364 L CB -0.152 41.947 42.059 0.066 0.000 0.944 364 L HN 0.197 nan 8.230 nan 0.000 0.452 365 L N -1.359 119.872 121.223 0.013 0.000 2.749 365 L HA 0.133 4.474 4.340 0.002 0.000 0.242 365 L C 1.568 178.477 176.870 0.065 0.000 1.103 365 L CA 0.106 54.927 54.840 -0.032 0.000 0.906 365 L CB -0.221 41.652 42.059 -0.310 0.000 1.228 365 L HN 0.263 nan 8.230 nan 0.000 0.517 366 N N 0.255 119.031 118.700 0.127 0.000 2.520 366 N HA -0.200 4.541 4.740 0.002 0.000 0.185 366 N C 1.336 176.936 175.510 0.150 0.000 1.068 366 N CA 1.082 54.229 53.050 0.162 0.000 0.911 366 N CB -0.247 38.339 38.487 0.165 0.000 0.961 366 N HN 0.333 nan 8.380 nan 0.000 0.446 367 F N 1.349 121.296 119.950 -0.005 0.000 2.390 367 F HA 0.249 4.777 4.527 0.002 0.000 0.281 367 F C 0.368 176.176 175.800 0.013 0.000 1.016 367 F CA -0.019 57.971 58.000 -0.018 0.000 1.286 367 F CB -0.247 38.715 39.000 -0.064 0.000 1.134 367 F HN 0.089 nan 8.300 nan 0.000 0.597 368 N N 2.570 121.377 118.700 0.179 0.000 2.648 368 N HA -0.290 4.452 4.740 0.002 0.000 0.296 368 N C -1.200 174.300 175.510 -0.015 0.000 1.414 368 N CA 1.055 54.164 53.050 0.099 0.000 0.968 368 N CB -0.461 38.066 38.487 0.066 0.000 1.025 368 N HN 0.604 nan 8.380 nan 0.000 0.504 369 N N 2.391 121.126 118.700 0.058 0.000 2.679 369 N HA 0.201 4.943 4.740 0.002 0.000 0.302 369 N C 0.090 175.626 175.510 0.044 0.000 1.941 369 N CA 0.314 53.380 53.050 0.027 0.000 0.875 369 N CB 0.376 38.889 38.487 0.044 0.000 1.278 369 N HN 0.839 nan 8.380 nan 0.000 0.490 370 G N 0.666 109.483 108.800 0.028 0.000 2.370 370 G HA2 -0.075 3.886 3.960 0.002 0.000 0.295 370 G HA3 -0.075 3.886 3.960 0.002 0.000 0.295 370 G C 0.256 175.179 174.900 0.037 0.000 1.045 370 G CA 0.234 45.349 45.100 0.025 0.000 1.199 370 G HN 0.746 nan 8.290 nan 0.000 0.513 371 G N -1.210 107.618 108.800 0.047 0.000 2.313 371 G HA2 0.573 4.534 3.960 0.002 0.000 0.296 371 G HA3 0.573 4.534 3.960 0.002 0.000 0.296 371 G C -1.742 173.196 174.900 0.065 0.000 1.356 371 G CA -0.819 44.312 45.100 0.052 0.000 0.833 371 G HN 0.899 nan 8.290 nan 0.000 0.552 372 L N 1.402 122.657 121.223 0.053 0.000 2.307 372 L HA 0.628 4.969 4.340 0.002 0.000 0.284 372 L C -1.984 174.917 176.870 0.052 0.000 1.023 372 L CA -2.201 52.670 54.840 0.051 0.000 0.810 372 L CB 1.250 43.324 42.059 0.025 0.000 1.231 372 L HN 0.273 nan 8.230 nan 0.000 0.423 373 P HA 0.247 nan 4.420 nan 0.000 0.271 373 P C -0.273 176.996 177.300 -0.051 0.000 1.218 373 P CA -0.118 62.996 63.100 0.024 0.000 0.780 373 P CB 0.598 32.319 31.700 0.035 0.000 0.901 374 I N 1.565 122.079 120.570 -0.093 0.000 2.519 374 I HA 0.535 4.706 4.170 0.002 0.000 0.287 374 I C 1.056 177.072 176.117 -0.168 0.000 1.047 374 I CA 0.942 62.179 61.300 -0.105 0.000 1.381 374 I CB 0.335 38.283 38.000 -0.086 0.000 1.417 374 I HN 0.597 nan 8.210 nan 0.000 0.540 375 G N 4.361 113.082 108.800 -0.132 0.000 2.381 375 G HA2 -0.074 3.887 3.960 0.002 0.000 0.672 375 G HA3 -0.074 3.887 3.960 0.002 0.000 0.672 375 G C -1.105 173.726 174.900 -0.116 0.000 1.324 375 G CA -1.057 43.953 45.100 -0.151 0.000 0.975 375 G HN 0.581 nan 8.290 nan 0.000 0.593 376 E N 0.760 120.892 120.200 -0.114 0.000 2.383 376 E HA 0.256 4.607 4.350 0.002 0.000 0.257 376 E C 0.632 177.208 176.600 -0.041 0.000 1.079 376 E CA 0.195 56.553 56.400 -0.070 0.000 0.934 376 E CB 0.356 30.011 29.700 -0.077 0.000 0.978 376 E HN 0.440 nan 8.360 nan 0.000 0.462 377 R N 3.361 123.856 120.500 -0.008 0.000 2.401 377 R HA 0.320 4.661 4.340 0.002 0.000 0.299 377 R C 0.136 176.478 176.300 0.069 0.000 1.064 377 R CA 0.066 56.182 56.100 0.026 0.000 1.000 377 R CB -0.040 30.276 30.300 0.026 0.000 0.973 377 R HN 0.523 nan 8.270 nan 0.000 0.438 378 I N -0.983 119.652 120.570 0.108 0.000 2.752 378 I HA 0.493 4.664 4.170 0.002 0.000 0.295 378 I C -0.756 175.487 176.117 0.210 0.000 1.219 378 I CA -1.086 60.326 61.300 0.186 0.000 1.030 378 I CB 1.936 40.109 38.000 0.289 0.000 1.259 378 I HN 0.410 nan 8.210 nan 0.000 0.423 379 I N 5.027 125.728 120.570 0.219 0.000 2.359 379 I HA 0.504 4.675 4.170 0.002 0.000 0.294 379 I C -0.651 175.652 176.117 0.310 0.000 0.987 379 I CA -1.042 60.393 61.300 0.225 0.000 1.225 379 I CB 1.952 40.040 38.000 0.147 0.000 1.366 379 I HN 0.346 nan 8.210 nan 0.000 0.466 380 V N 5.882 126.019 119.914 0.371 0.000 2.487 380 V HA 0.824 4.946 4.120 0.002 0.000 0.298 380 V C -0.017 176.283 176.094 0.343 0.000 1.028 380 V CA -0.267 62.291 62.300 0.430 0.000 0.860 380 V CB 1.513 33.674 31.823 0.562 0.000 0.991 380 V HN 0.904 nan 8.190 nan 0.000 0.427 381 A N 3.329 126.244 122.820 0.159 0.000 2.583 381 A HA 1.084 5.406 4.320 0.002 0.000 0.289 381 A C -0.111 177.254 177.584 -0.365 0.000 1.151 381 A CA -0.090 51.804 52.037 -0.238 0.000 0.695 381 A CB 2.019 20.949 19.000 -0.116 0.000 1.290 381 A HN 1.711 nan 8.150 nan 0.000 0.419 382 G N -0.739 107.665 108.800 -0.660 0.000 2.323 382 G HA2 0.524 4.485 3.960 0.002 0.000 0.291 382 G HA3 0.524 4.485 3.960 0.002 0.000 0.291 382 G C -1.545 173.255 174.900 -0.166 0.000 1.278 382 G CA -0.368 44.592 45.100 -0.234 0.000 0.860 382 G HN 0.844 nan 8.290 nan 0.000 0.504 383 R N -0.976 119.505 120.500 -0.031 0.000 2.725 383 R HA 0.665 5.006 4.340 0.002 0.000 0.277 383 R C -1.477 174.802 176.300 -0.034 0.000 0.987 383 R CA -0.620 55.356 56.100 -0.205 0.000 0.901 383 R CB 2.399 32.411 30.300 -0.480 0.000 1.207 383 R HN 0.440 nan 8.270 nan 0.000 0.463 384 V N 5.107 124.997 119.914 -0.041 0.000 2.347 384 V HA 0.391 4.512 4.120 0.002 0.000 0.280 384 V C -0.076 175.983 176.094 -0.059 0.000 1.021 384 V CA -0.440 61.848 62.300 -0.019 0.000 0.847 384 V CB 1.236 33.077 31.823 0.030 0.000 0.990 384 V HN 0.570 nan 8.190 nan 0.000 0.444 385 V N 1.693 121.575 119.914 -0.054 0.000 3.074 385 V HA 0.835 4.956 4.120 0.002 0.000 0.314 385 V C -0.496 175.599 176.094 0.001 0.000 1.117 385 V CA -0.927 61.352 62.300 -0.035 0.000 1.014 385 V CB 2.193 33.985 31.823 -0.051 0.000 1.057 385 V HN 0.744 nan 8.190 nan 0.000 0.438 386 D N 0.532 120.955 120.400 0.039 0.000 2.511 386 D HA 0.246 4.887 4.640 0.002 0.000 0.276 386 D C 0.753 177.060 176.300 0.011 0.000 1.220 386 D CA -0.335 53.703 54.000 0.063 0.000 1.077 386 D CB 0.705 41.593 40.800 0.145 0.000 1.126 386 D HN 0.620 nan 8.370 nan 0.000 0.583 387 Q N -1.555 118.208 119.800 -0.061 0.000 2.437 387 Q HA -0.076 4.265 4.340 0.002 0.000 0.210 387 Q C 0.832 176.699 176.000 -0.222 0.000 0.972 387 Q CA 0.871 56.559 55.803 -0.191 0.000 0.903 387 Q CB -0.278 28.282 28.738 -0.296 0.000 0.967 387 Q HN 0.520 nan 8.270 nan 0.000 0.486 388 Y N -0.749 119.535 120.300 -0.028 0.000 2.466 388 Y HA 0.173 4.724 4.550 0.002 0.000 0.272 388 Y C 1.529 177.410 175.900 -0.030 0.000 1.169 388 Y CA 0.212 58.294 58.100 -0.031 0.000 1.285 388 Y CB 0.772 39.214 38.460 -0.031 0.000 1.078 388 Y HN 0.209 nan 8.280 nan 0.000 0.523 389 G N 0.505 109.354 108.800 0.083 0.000 2.157 389 G HA2 -0.289 3.673 3.960 0.002 0.000 0.248 389 G HA3 -0.289 3.673 3.960 0.002 0.000 0.248 389 G C 0.251 175.174 174.900 0.038 0.000 0.979 389 G CA -0.284 44.841 45.100 0.042 0.000 0.650 389 G HN 0.292 nan 8.290 nan 0.000 0.529 390 K N 1.097 121.534 120.400 0.062 0.000 2.249 390 K HA 0.419 4.740 4.320 0.002 0.000 0.280 390 K C -2.164 174.444 176.600 0.014 0.000 1.033 390 K CA -1.845 54.462 56.287 0.033 0.000 0.946 390 K CB 1.052 33.579 32.500 0.045 0.000 1.005 390 K HN 0.045 nan 8.250 nan 0.000 0.469 391 P HA -0.019 nan 4.420 nan 0.000 0.271 391 P C -1.045 176.250 177.300 -0.009 0.000 1.233 391 P CA -0.294 62.780 63.100 -0.043 0.000 0.789 391 P CB 0.568 32.233 31.700 -0.058 0.000 0.951 392 V N 2.814 122.720 119.914 -0.014 0.000 2.340 392 V HA 0.295 4.417 4.120 0.002 0.000 0.277 392 V C -2.132 173.975 176.094 0.023 0.000 1.017 392 V CA -1.658 60.657 62.300 0.025 0.000 0.820 392 V CB 1.230 33.080 31.823 0.046 0.000 1.028 392 V HN 0.563 nan 8.190 nan 0.000 0.436 393 P HA 0.294 nan 4.420 nan 0.000 0.282 393 P C -0.204 177.127 177.300 0.051 0.000 1.249 393 P CA -0.244 62.876 63.100 0.033 0.000 0.806 393 P CB 0.559 32.276 31.700 0.028 0.000 0.984 394 N N -1.877 116.855 118.700 0.054 0.000 2.705 394 N HA -0.158 4.584 4.740 0.002 0.000 0.255 394 N C -0.323 175.255 175.510 0.115 0.000 1.008 394 N CA 0.970 54.064 53.050 0.072 0.000 0.742 394 N CB -2.152 36.373 38.487 0.064 0.000 0.906 394 N HN 0.424 nan 8.380 nan 0.000 0.541 395 T N 0.308 114.930 114.554 0.113 0.000 2.875 395 T HA 0.506 4.858 4.350 0.002 0.000 0.284 395 T C -0.078 174.723 174.700 0.167 0.000 0.995 395 T CA -0.717 61.471 62.100 0.146 0.000 1.060 395 T CB 0.851 69.788 68.868 0.115 0.000 0.967 395 T HN 0.267 nan 8.240 nan 0.000 0.476 396 L N 5.833 127.183 121.223 0.211 0.000 2.305 396 L HA 0.601 4.942 4.340 0.002 0.000 0.281 396 L C -0.987 175.947 176.870 0.108 0.000 1.085 396 L CA -0.031 54.889 54.840 0.134 0.000 0.813 396 L CB 0.827 42.844 42.059 -0.069 0.000 1.157 396 L HN 0.362 nan 8.230 nan 0.000 0.436 397 V N 5.261 125.255 119.914 0.133 0.000 2.378 397 V HA 0.510 4.631 4.120 0.002 0.000 0.288 397 V C -0.298 175.923 176.094 0.212 0.000 1.016 397 V CA -0.631 61.769 62.300 0.166 0.000 0.840 397 V CB 1.378 33.286 31.823 0.141 0.000 0.994 397 V HN 0.815 nan 8.190 nan 0.000 0.431 398 E N 4.683 124.971 120.200 0.148 0.000 2.277 398 E HA 0.851 5.202 4.350 0.002 0.000 0.266 398 E C -0.801 175.755 176.600 -0.074 0.000 0.901 398 E CA -0.853 55.611 56.400 0.108 0.000 0.782 398 E CB 2.542 32.338 29.700 0.159 0.000 1.228 398 E HN 0.747 nan 8.360 nan 0.000 0.424 399 M N 0.003 119.474 119.600 -0.216 0.000 2.618 399 M HA 0.776 5.257 4.480 0.002 0.000 0.281 399 M C -1.809 174.477 176.300 -0.024 0.000 1.267 399 M CA -0.673 54.327 55.300 -0.500 0.000 0.845 399 M CB 1.444 33.291 32.600 -1.256 0.000 1.732 399 M HN 0.601 nan 8.290 nan 0.000 0.461 400 W N -0.252 120.890 121.300 -0.263 0.000 3.074 400 W HA 0.839 5.501 4.660 0.003 0.000 0.332 400 W C -1.913 174.613 176.519 0.012 0.000 1.253 400 W CA -0.518 56.753 57.345 -0.123 0.000 1.180 400 W CB 0.834 30.250 29.460 -0.073 0.000 1.445 400 W HN 1.170 nan 8.180 nan 0.000 0.573 401 Q N 0.844 120.779 119.800 0.224 0.000 2.874 401 Q HA 0.693 5.034 4.340 0.002 0.000 0.303 401 Q C -1.299 174.763 176.000 0.104 0.000 0.876 401 Q CA -1.132 54.746 55.803 0.124 0.000 0.765 401 Q CB 1.198 29.942 28.738 0.011 0.000 1.478 401 Q HN 0.999 nan 8.270 nan 0.000 0.434 402 A N 1.025 123.747 122.820 -0.163 0.000 2.249 402 A HA 0.572 4.893 4.320 0.002 0.000 0.281 402 A C -0.129 177.440 177.584 -0.025 0.000 1.127 402 A CA 0.140 51.944 52.037 -0.387 0.000 0.833 402 A CB -0.121 18.492 19.000 -0.644 0.000 1.140 402 A HN 0.809 nan 8.150 nan 0.000 0.502 403 N N -1.132 117.512 118.700 -0.093 0.000 2.418 403 N HA 0.416 5.157 4.740 0.002 0.000 0.283 403 N C 0.889 176.219 175.510 -0.299 0.000 1.267 403 N CA 0.178 53.039 53.050 -0.314 0.000 0.975 403 N CB 0.053 38.390 38.487 -0.250 0.000 1.167 403 N HN 0.628 nan 8.380 nan 0.000 0.581 404 A N -1.239 121.358 122.820 -0.373 0.000 2.032 404 A HA -0.016 4.305 4.320 0.002 0.000 0.221 404 A C 1.770 179.277 177.584 -0.128 0.000 1.165 404 A CA 1.899 53.783 52.037 -0.255 0.000 0.645 404 A CB -1.499 17.353 19.000 -0.246 0.000 0.807 404 A HN 0.831 nan 8.150 nan 0.000 0.453 405 G N -2.963 105.786 108.800 -0.084 0.000 3.126 405 G HA2 0.397 4.359 3.960 0.002 0.000 0.224 405 G HA3 0.397 4.359 3.960 0.002 0.000 0.224 405 G C 1.056 176.052 174.900 0.160 0.000 1.142 405 G CA 0.570 45.679 45.100 0.015 0.000 0.759 405 G HN 1.628 nan 8.290 nan 0.000 0.550 406 G N -0.381 108.479 108.800 0.100 0.000 2.176 406 G HA2 -0.235 3.726 3.960 0.002 0.000 0.232 406 G HA3 -0.235 3.726 3.960 0.002 0.000 0.232 406 G C 0.416 175.360 174.900 0.073 0.000 0.986 406 G CA 0.162 45.385 45.100 0.205 0.000 0.643 406 G HN 0.667 nan 8.290 nan 0.000 0.522 407 R N 0.935 121.453 120.500 0.030 0.000 2.357 407 R HA 0.624 4.965 4.340 0.002 0.000 0.296 407 R C -0.088 176.115 176.300 -0.162 0.000 1.052 407 R CA -0.526 55.578 56.100 0.006 0.000 0.988 407 R CB 0.072 30.382 30.300 0.016 0.000 1.025 407 R HN 0.441 nan 8.270 nan 0.000 0.469 408 H N 1.951 120.997 119.070 -0.040 0.000 2.467 408 H HA 0.318 4.876 4.556 0.002 0.000 0.331 408 H C -0.191 175.148 175.328 0.019 0.000 1.120 408 H CA -0.555 55.482 56.048 -0.017 0.000 1.270 408 H CB 1.190 30.913 29.762 -0.065 0.000 1.466 408 H HN 0.387 nan 8.280 nan 0.000 0.504 409 R N 3.426 123.995 120.500 0.116 0.000 3.247 409 R HA 0.064 4.406 4.340 0.002 0.000 0.212 409 R C -0.965 175.413 176.300 0.130 0.000 1.604 409 R CA 0.097 56.227 56.100 0.051 0.000 1.279 409 R CB -0.623 29.626 30.300 -0.086 0.000 1.277 409 R HN 0.646 nan 8.270 nan 0.000 0.669 410 H N 1.363 120.448 119.070 0.026 0.000 3.123 410 H HA 0.089 4.646 4.556 0.002 0.000 0.346 410 H C -0.133 175.200 175.328 0.009 0.000 1.138 410 H CA -0.665 55.385 56.048 0.003 0.000 1.273 410 H CB 1.430 31.183 29.762 -0.015 0.000 1.926 410 H HN 0.217 nan 8.280 nan 0.000 0.524 411 K N 2.050 122.556 120.400 0.177 0.000 2.144 411 K HA -0.166 4.155 4.320 0.002 0.000 0.209 411 K C 1.175 177.894 176.600 0.199 0.000 1.047 411 K CA 2.259 58.634 56.287 0.147 0.000 0.927 411 K CB -0.022 32.509 32.500 0.051 0.000 0.716 411 K HN 0.556 nan 8.250 nan 0.000 0.454 412 N N 0.334 119.240 118.700 0.343 0.000 2.521 412 N HA -0.077 4.664 4.740 0.002 0.000 0.188 412 N C -0.401 175.131 175.510 0.036 0.000 1.146 412 N CA -0.115 53.004 53.050 0.114 0.000 0.893 412 N CB 0.204 38.707 38.487 0.027 0.000 0.975 412 N HN 0.104 nan 8.380 nan 0.000 0.451 413 D N 0.693 121.136 120.400 0.072 0.000 2.396 413 D HA 0.144 4.786 4.640 0.002 0.000 0.225 413 D C 0.398 176.761 176.300 0.105 0.000 1.121 413 D CA -0.368 53.674 54.000 0.070 0.000 0.853 413 D CB 0.591 41.449 40.800 0.098 0.000 1.043 413 D HN -0.166 nan 8.370 nan 0.000 0.500 414 R N 2.568 123.135 120.500 0.111 0.000 2.334 414 R HA 0.046 4.388 4.340 0.002 0.000 0.220 414 R C -0.204 176.192 176.300 0.160 0.000 0.917 414 R CA -0.404 55.762 56.100 0.110 0.000 1.073 414 R CB -1.122 29.229 30.300 0.084 0.000 1.056 414 R HN 0.452 nan 8.270 nan 0.000 0.506 415 Y N 2.118 122.437 120.300 0.033 0.000 2.526 415 Y HA -0.043 4.508 4.550 0.002 0.000 0.330 415 Y C 1.579 177.502 175.900 0.038 0.000 1.156 415 Y CA -0.699 57.425 58.100 0.039 0.000 1.419 415 Y CB 0.591 39.081 38.460 0.050 0.000 1.250 415 Y HN 0.005 nan 8.280 nan 0.000 0.540 416 L N 3.605 124.626 121.223 -0.337 0.000 2.129 416 L HA -0.033 4.308 4.340 0.002 0.000 0.212 416 L C 1.326 177.911 176.870 -0.476 0.000 1.087 416 L CA 0.989 55.615 54.840 -0.356 0.000 0.757 416 L CB -1.481 40.475 42.059 -0.172 0.000 0.896 416 L HN 0.673 nan 8.230 nan 0.000 0.434 417 A N 2.119 124.388 122.820 -0.919 0.000 2.565 417 A HA 0.287 4.608 4.320 0.002 0.000 0.237 417 A C -1.871 175.567 177.584 -0.242 0.000 1.053 417 A CA -0.717 51.022 52.037 -0.496 0.000 0.755 417 A CB -0.751 17.975 19.000 -0.458 0.000 0.980 417 A HN 0.262 nan 8.150 nan 0.000 0.506 418 P HA 0.387 nan 4.420 nan 0.000 0.278 418 P C -0.538 176.726 177.300 -0.060 0.000 1.258 418 P CA -0.511 62.537 63.100 -0.087 0.000 0.811 418 P CB 0.617 32.280 31.700 -0.063 0.000 1.063 419 L N 1.078 122.280 121.223 -0.035 0.000 2.439 419 L HA 0.177 4.519 4.340 0.002 0.000 0.269 419 L C 1.023 177.879 176.870 -0.022 0.000 1.179 419 L CA 0.116 54.942 54.840 -0.025 0.000 0.828 419 L CB -0.052 41.998 42.059 -0.014 0.000 1.106 419 L HN 0.358 nan 8.230 nan 0.000 0.467 420 D N 4.468 124.855 120.400 -0.023 0.000 2.359 420 D HA 0.168 4.809 4.640 0.002 0.000 0.230 420 D C -1.565 174.752 176.300 0.027 0.000 1.118 420 D CA -2.119 51.876 54.000 -0.008 0.000 0.844 420 D CB 1.533 42.309 40.800 -0.039 0.000 1.059 420 D HN 0.201 nan 8.370 nan 0.000 0.493 421 P HA -0.127 nan 4.420 nan 0.000 0.222 421 P C 0.012 177.496 177.300 0.307 0.000 1.142 421 P CA 0.971 64.167 63.100 0.160 0.000 0.788 421 P CB 0.254 32.027 31.700 0.123 0.000 0.767 422 N N -2.156 116.689 118.700 0.242 0.000 2.204 422 N HA 0.188 4.929 4.740 0.002 0.000 0.219 422 N C -0.624 175.107 175.510 0.369 0.000 1.151 422 N CA -0.299 52.952 53.050 0.335 0.000 0.867 422 N CB 0.136 38.744 38.487 0.202 0.000 1.043 422 N HN 0.069 nan 8.380 nan 0.000 0.516 423 F N -0.656 119.218 119.950 -0.126 0.000 2.539 423 F HA 0.544 5.072 4.527 0.002 0.000 0.318 423 F C 0.887 176.204 175.800 -0.803 0.000 1.135 423 F CA -0.841 56.981 58.000 -0.297 0.000 0.915 423 F CB 1.493 40.384 39.000 -0.181 0.000 1.176 423 F HN -0.092 nan 8.300 nan 0.000 0.440 424 G N 1.721 109.820 108.800 -1.168 0.000 2.729 424 G HA2 0.389 4.351 3.960 0.002 0.000 0.211 424 G HA3 0.389 4.351 3.960 0.002 0.000 0.211 424 G C 0.965 175.372 174.900 -0.821 0.000 1.182 424 G CA 0.327 44.842 45.100 -0.974 0.000 0.851 424 G HN 1.604 nan 8.290 nan 0.000 0.607 425 G N -1.659 106.550 108.800 -0.985 0.000 2.227 425 G HA2 -0.016 3.945 3.960 0.002 0.000 0.168 425 G HA3 -0.016 3.945 3.960 0.002 0.000 0.168 425 G C -0.124 174.636 174.900 -0.232 0.000 1.006 425 G CA 0.085 44.809 45.100 -0.626 0.000 0.684 425 G HN 1.011 nan 8.290 nan 0.000 0.489 426 V N -0.085 119.720 119.914 -0.182 0.000 2.769 426 V HA 0.995 5.116 4.120 0.002 0.000 0.312 426 V C 0.600 176.664 176.094 -0.051 0.000 1.061 426 V CA -0.113 62.155 62.300 -0.053 0.000 0.931 426 V CB 1.745 33.558 31.823 -0.017 0.000 1.010 426 V HN 1.147 nan 8.190 nan 0.000 0.433 427 G N 2.516 111.285 108.800 -0.052 0.000 2.692 427 G HA2 0.864 4.826 3.960 0.002 0.000 0.291 427 G HA3 0.864 4.826 3.960 0.002 0.000 0.291 427 G C -1.371 173.621 174.900 0.154 0.000 1.423 427 G CA -0.904 44.219 45.100 0.038 0.000 0.843 427 G HN 0.909 nan 8.290 nan 0.000 0.486 431 T N -0.654 113.911 114.554 0.018 0.000 2.932 431 T HA 0.450 4.801 4.350 0.002 0.000 0.312 431 T C 0.191 174.908 174.700 0.029 0.000 1.071 431 T CA -0.119 62.016 62.100 0.058 0.000 1.128 431 T CB 0.466 69.384 68.868 0.083 0.000 0.984 431 T HN 0.635 nan 8.240 nan 0.000 0.549 432 D N 1.442 121.871 120.400 0.048 0.000 2.398 432 D HA 0.176 4.817 4.640 0.002 0.000 0.264 432 D C 1.355 177.684 176.300 0.048 0.000 1.263 432 D CA -0.559 53.468 54.000 0.045 0.000 1.037 432 D CB -0.237 40.605 40.800 0.070 0.000 1.101 432 D HN 0.411 nan 8.370 nan 0.000 0.551 433 S N -1.177 114.554 115.700 0.052 0.000 2.419 433 S HA -0.128 4.344 4.470 0.002 0.000 0.233 433 S C 0.783 175.409 174.600 0.043 0.000 1.016 433 S CA 1.012 59.239 58.200 0.045 0.000 0.974 433 S CB -0.295 62.931 63.200 0.043 0.000 0.786 433 S HN 0.490 nan 8.310 nan 0.000 0.492 434 D N 0.525 120.970 120.400 0.074 0.000 2.342 434 D HA 0.255 4.896 4.640 0.002 0.000 0.221 434 D C 1.286 177.495 176.300 -0.151 0.000 1.101 434 D CA 0.501 54.526 54.000 0.041 0.000 0.837 434 D CB 0.321 41.246 40.800 0.208 0.000 0.938 434 D HN 0.493 nan 8.370 nan 0.000 0.508 435 G N 1.017 109.756 108.800 -0.101 0.000 2.143 435 G HA2 -0.302 3.659 3.960 0.002 0.000 0.248 435 G HA3 -0.302 3.659 3.960 0.002 0.000 0.248 435 G C -0.065 174.670 174.900 -0.276 0.000 0.991 435 G CA -0.152 44.846 45.100 -0.169 0.000 0.689 435 G HN 0.326 nan 8.290 nan 0.000 0.522 436 Y N -0.058 120.263 120.300 0.035 0.000 2.299 436 Y HA 0.588 5.139 4.550 0.002 0.000 0.326 436 Y C 0.733 176.649 175.900 0.026 0.000 1.164 436 Y CA -0.275 57.822 58.100 -0.006 0.000 1.234 436 Y CB 0.814 39.235 38.460 -0.066 0.000 1.219 436 Y HN 0.418 nan 8.280 nan 0.000 0.497 437 Y N -0.783 119.603 120.300 0.143 0.000 2.634 437 Y HA 0.859 5.410 4.550 0.002 0.000 0.340 437 Y C -0.893 174.983 175.900 -0.040 0.000 1.058 437 Y CA -1.551 56.545 58.100 -0.008 0.000 1.081 437 Y CB 1.693 40.158 38.460 0.008 0.000 1.295 437 Y HN 0.474 nan 8.280 nan 0.000 0.487 438 S N 0.699 116.321 115.700 -0.130 0.000 2.552 438 S HA 0.809 5.281 4.470 0.002 0.000 0.272 438 S C -1.865 172.570 174.600 -0.274 0.000 1.150 438 S CA -0.752 57.355 58.200 -0.156 0.000 0.849 438 S CB 1.214 64.372 63.200 -0.071 0.000 1.113 438 S HN 0.689 nan 8.310 nan 0.000 0.458 439 F N 0.359 120.506 119.950 0.328 0.000 2.675 439 F HA 0.755 5.283 4.527 0.002 0.000 0.324 439 F C 0.153 176.080 175.800 0.212 0.000 1.106 439 F CA -0.895 57.282 58.000 0.294 0.000 0.970 439 F CB 1.882 41.042 39.000 0.267 0.000 1.385 439 F HN 0.768 nan 8.300 nan 0.000 0.489 440 R N 0.600 121.324 120.500 0.372 0.000 2.628 440 R HA 0.715 5.057 4.340 0.002 0.000 0.288 440 R C -1.291 175.148 176.300 0.233 0.000 0.980 440 R CA -0.077 56.170 56.100 0.244 0.000 0.891 440 R CB 2.242 32.622 30.300 0.134 0.000 1.188 440 R HN 0.890 nan 8.270 nan 0.000 0.450 441 T N 2.686 117.368 114.554 0.214 0.000 2.630 441 T HA 0.492 4.843 4.350 0.002 0.000 0.300 441 T C -1.387 173.394 174.700 0.135 0.000 1.261 441 T CA -0.607 61.625 62.100 0.221 0.000 1.060 441 T CB 0.712 69.720 68.868 0.234 0.000 1.670 441 T HN 0.535 nan 8.240 nan 0.000 0.473 442 I N 0.225 120.834 120.570 0.064 0.000 2.493 442 I HA 0.673 4.844 4.170 0.002 0.000 0.298 442 I C -0.170 175.854 176.117 -0.156 0.000 0.998 442 I CA -1.096 60.136 61.300 -0.112 0.000 1.137 442 I CB 1.435 39.261 38.000 -0.290 0.000 1.310 442 I HN 0.530 nan 8.210 nan 0.000 0.445 443 K N 6.181 126.449 120.400 -0.220 0.000 2.412 443 K HA 0.278 4.600 4.320 0.002 0.000 0.284 443 K C -2.238 174.147 176.600 -0.359 0.000 1.046 443 K CA -1.300 54.754 56.287 -0.389 0.000 0.999 443 K CB 0.447 32.656 32.500 -0.486 0.000 0.941 443 K HN 0.476 nan 8.250 nan 0.000 0.474 444 P HA 0.097 nan 4.420 nan 0.000 0.274 444 P C -0.282 176.902 177.300 -0.194 0.000 1.237 444 P CA -0.398 62.567 63.100 -0.225 0.000 0.793 444 P CB 0.994 32.590 31.700 -0.173 0.000 0.977 445 G N 1.613 110.353 108.800 -0.101 0.000 2.476 445 G HA2 0.491 4.452 3.960 0.002 0.000 0.286 445 G HA3 0.491 4.452 3.960 0.002 0.000 0.286 445 G C -2.460 172.500 174.900 0.100 0.000 1.177 445 G CA -1.481 43.612 45.100 -0.012 0.000 0.870 445 G HN 0.382 nan 8.290 nan 0.000 0.528 446 P HA 0.264 nan 4.420 nan 0.000 0.273 446 P C -1.441 176.038 177.300 0.298 0.000 1.250 446 P CA 0.064 63.253 63.100 0.148 0.000 0.793 446 P CB 0.725 32.515 31.700 0.150 0.000 1.011 447 Y N -3.514 116.937 120.300 0.252 0.000 2.609 447 Y HA 0.666 5.217 4.550 0.003 0.000 0.336 447 Y C -3.142 172.620 175.900 -0.231 0.000 1.129 447 Y CA -3.073 55.025 58.100 -0.005 0.000 1.040 447 Y CB 0.563 38.951 38.460 -0.120 0.000 1.310 447 Y HN 0.185 nan 8.280 nan 0.000 0.460 448 P HA 0.299 nan 4.420 nan 0.000 0.282 448 P C -1.295 175.921 177.300 -0.140 0.000 1.259 448 P CA 0.049 62.600 63.100 -0.915 0.000 0.826 448 P CB 1.834 32.584 31.700 -1.584 0.000 1.064 449 W N 0.462 121.513 121.300 -0.416 0.000 3.137 449 W HA 0.421 5.082 4.660 0.001 0.000 0.324 449 W C -1.268 175.162 176.519 -0.148 0.000 1.253 449 W CA -1.164 56.076 57.345 -0.175 0.000 1.183 449 W CB 0.491 29.930 29.460 -0.034 0.000 1.424 449 W HN 0.216 nan 8.180 nan 0.000 0.566 450 R N 2.753 123.181 120.500 -0.119 0.000 2.419 450 R HA 0.128 4.470 4.340 0.002 0.000 0.305 450 R C -0.107 175.950 176.300 -0.406 0.000 1.242 450 R CA 0.203 56.150 56.100 -0.255 0.000 1.105 450 R CB 0.256 30.501 30.300 -0.091 0.000 1.116 450 R HN 0.560 nan 8.270 nan 0.000 0.523 451 N N 0.796 119.060 118.700 -0.728 0.000 3.379 451 N HA 0.129 4.870 4.740 0.002 0.000 0.197 451 N C 0.464 175.698 175.510 -0.461 0.000 1.350 451 N CA 0.313 52.923 53.050 -0.733 0.000 1.140 451 N CB 0.293 37.849 38.487 -1.551 0.000 1.164 451 N HN 0.360 nan 8.380 nan 0.000 0.627 452 G N -0.322 108.186 108.800 -0.487 0.000 2.535 452 G HA2 0.376 4.337 3.960 0.002 0.000 0.303 452 G HA3 0.376 4.337 3.960 0.002 0.000 0.303 452 G C -1.798 172.949 174.900 -0.255 0.000 1.237 452 G CA -0.779 44.155 45.100 -0.276 0.000 0.986 452 G HN 0.296 nan 8.290 nan 0.000 0.494 453 P HA -0.015 nan 4.420 nan 0.000 0.222 453 P C 0.454 177.699 177.300 -0.091 0.000 1.147 453 P CA 1.090 64.124 63.100 -0.111 0.000 0.790 453 P CB 0.340 32.004 31.700 -0.061 0.000 0.780 454 N N -0.471 118.194 118.700 -0.059 0.000 2.651 454 N HA 0.074 4.815 4.740 0.002 0.000 0.277 454 N C -1.532 174.056 175.510 0.130 0.000 1.787 454 N CA -0.224 52.874 53.050 0.080 0.000 0.818 454 N CB -0.186 38.393 38.487 0.154 0.000 1.316 454 N HN -0.300 nan 8.380 nan 0.000 0.503 455 D N 0.385 120.707 120.400 -0.129 0.000 2.175 455 D HA 0.386 5.027 4.640 0.002 0.000 0.248 455 D C -0.753 175.466 176.300 -0.135 0.000 1.047 455 D CA 0.280 54.224 54.000 -0.093 0.000 0.883 455 D CB 0.715 41.265 40.800 -0.417 0.000 1.180 455 D HN 0.248 nan 8.370 nan 0.000 0.438 456 W N 1.806 123.208 121.300 0.170 0.000 2.900 456 W HA 0.327 4.988 4.660 0.002 0.000 0.336 456 W C 0.230 176.798 176.519 0.082 0.000 1.064 456 W CA -0.870 56.562 57.345 0.145 0.000 1.237 456 W CB 1.192 30.670 29.460 0.029 0.000 1.391 456 W HN -0.080 nan 8.180 nan 0.000 0.468 457 R N 2.985 123.458 120.500 -0.044 0.000 2.438 457 R HA 0.281 4.622 4.340 0.002 0.000 0.287 457 R C -2.190 174.074 176.300 -0.061 0.000 1.077 457 R CA -1.496 54.438 56.100 -0.277 0.000 1.034 457 R CB 0.249 30.088 30.300 -0.769 0.000 0.993 457 R HN 0.085 nan 8.270 nan 0.000 0.459 458 P HA 0.028 nan 4.420 nan 0.000 0.273 458 P C -0.695 176.760 177.300 0.259 0.000 1.250 458 P CA -0.266 62.913 63.100 0.131 0.000 0.793 458 P CB 0.467 32.226 31.700 0.099 0.000 1.011 459 A N 1.830 124.780 122.820 0.216 0.000 2.511 459 A HA 0.365 4.686 4.320 0.002 0.000 0.242 459 A C 0.294 178.080 177.584 0.338 0.000 1.069 459 A CA 0.569 52.710 52.037 0.173 0.000 0.763 459 A CB -0.762 18.259 19.000 0.036 0.000 1.001 459 A HN 0.783 nan 8.150 nan 0.000 0.498 460 H N -0.426 118.713 119.070 0.114 0.000 2.981 460 H HA 0.705 5.263 4.556 0.002 0.000 0.327 460 H C -1.852 173.338 175.328 -0.231 0.000 1.342 460 H CA -1.103 54.833 56.048 -0.187 0.000 1.123 460 H CB 0.977 30.384 29.762 -0.592 0.000 1.851 460 H HN 0.464 nan 8.280 nan 0.000 0.531 461 I N 1.475 121.817 120.570 -0.381 0.000 2.608 461 I HA 0.216 4.387 4.170 0.002 0.000 0.295 461 I C -0.210 175.606 176.117 -0.502 0.000 1.049 461 I CA -0.775 60.299 61.300 -0.377 0.000 1.063 461 I CB 2.286 40.146 38.000 -0.233 0.000 1.248 461 I HN 0.458 nan 8.210 nan 0.000 0.424 462 H N 4.944 123.626 119.070 -0.647 0.000 2.525 462 H HA 0.407 4.965 4.556 0.002 0.000 0.339 462 H C -1.283 173.428 175.328 -1.027 0.000 1.109 462 H CA 0.032 55.511 56.048 -0.949 0.000 1.352 462 H CB 1.410 29.993 29.762 -1.964 0.000 1.461 462 H HN 0.266 nan 8.280 nan 0.000 0.533 463 F N 0.012 119.629 119.950 -0.554 0.000 2.540 463 F HA 0.417 4.946 4.527 0.003 0.000 0.317 463 F C 0.647 176.399 175.800 -0.079 0.000 1.104 463 F CA -0.585 57.242 58.000 -0.289 0.000 0.913 463 F CB 2.280 41.209 39.000 -0.118 0.000 1.170 463 F HN 0.556 nan 8.300 nan 0.000 0.450 464 G N 3.000 111.941 108.800 0.234 0.000 2.452 464 G HA2 0.751 4.713 3.960 0.002 0.000 0.324 464 G HA3 0.751 4.713 3.960 0.002 0.000 0.324 464 G C -1.643 173.383 174.900 0.210 0.000 1.214 464 G CA -0.614 44.651 45.100 0.275 0.000 0.947 464 G HN 0.454 nan 8.290 nan 0.000 0.478 465 I N 0.933 121.602 120.570 0.165 0.000 2.610 465 I HA 0.213 4.384 4.170 0.002 0.000 0.289 465 I C 1.000 177.184 176.117 0.112 0.000 1.163 465 I CA -0.602 60.774 61.300 0.128 0.000 1.044 465 I CB 2.296 40.357 38.000 0.102 0.000 1.251 465 I HN 0.583 nan 8.210 nan 0.000 0.424 466 S N 3.976 119.750 115.700 0.124 0.000 2.341 466 S HA 0.469 4.940 4.470 0.002 0.000 0.216 466 S C 1.150 175.808 174.600 0.097 0.000 1.034 466 S CA 0.543 58.830 58.200 0.145 0.000 0.964 466 S CB -0.554 62.805 63.200 0.266 0.000 0.882 466 S HN 1.559 nan 8.310 nan 0.000 0.469 467 G N 2.157 111.021 108.800 0.106 0.000 2.782 467 G HA2 -0.163 3.798 3.960 0.002 0.000 0.228 467 G HA3 -0.163 3.798 3.960 0.002 0.000 0.228 467 G C -1.494 173.444 174.900 0.063 0.000 1.372 467 G CA -0.161 44.983 45.100 0.074 0.000 0.862 467 G HN 0.401 nan 8.290 nan 0.000 0.547 468 P HA 0.018 nan 4.420 nan 0.000 0.220 468 P C 0.898 178.203 177.300 0.008 0.000 1.148 468 P CA 2.274 65.425 63.100 0.084 0.000 0.803 468 P CB -0.010 31.813 31.700 0.205 0.000 0.782 469 S N -1.321 114.290 115.700 -0.148 0.000 2.697 469 S HA 0.401 4.872 4.470 0.002 0.000 0.289 469 S C 1.162 175.649 174.600 -0.189 0.000 1.149 469 S CA -0.671 57.411 58.200 -0.197 0.000 0.850 469 S CB 0.657 63.645 63.200 -0.353 0.000 1.151 469 S HN 0.036 nan 8.310 nan 0.000 0.491 470 I N -1.354 119.135 120.570 -0.135 0.000 2.493 470 I HA 0.183 4.355 4.170 0.002 0.000 0.254 470 I C 2.163 178.194 176.117 -0.144 0.000 1.160 470 I CA 1.194 62.438 61.300 -0.092 0.000 1.445 470 I CB -0.698 37.273 38.000 -0.047 0.000 1.086 470 I HN 0.665 nan 8.210 nan 0.000 0.433 471 A N 1.751 124.423 122.820 -0.247 0.000 2.070 471 A HA -0.150 4.171 4.320 0.002 0.000 0.220 471 A C 2.312 179.716 177.584 -0.301 0.000 1.159 471 A CA 2.099 53.975 52.037 -0.269 0.000 0.656 471 A CB -1.163 17.626 19.000 -0.351 0.000 0.800 471 A HN 0.682 nan 8.150 nan 0.000 0.453 472 T N -2.645 111.694 114.554 -0.358 0.000 3.086 472 T HA 0.229 4.580 4.350 0.002 0.000 0.250 472 T C 0.599 175.256 174.700 -0.072 0.000 1.074 472 T CA 0.267 62.237 62.100 -0.217 0.000 0.988 472 T CB -0.279 68.452 68.868 -0.229 0.000 0.988 472 T HN 0.403 nan 8.240 nan 0.000 0.530 473 K N 1.482 121.852 120.400 -0.050 0.000 2.326 473 K HA 0.533 4.854 4.320 0.002 0.000 0.275 473 K C -0.874 175.745 176.600 0.032 0.000 1.018 473 K CA -0.692 55.604 56.287 0.014 0.000 0.962 473 K CB 0.596 33.115 32.500 0.032 0.000 0.953 473 K HN 0.238 nan 8.250 nan 0.000 0.475 474 L N 4.369 125.634 121.223 0.071 0.000 2.434 474 L HA 0.592 4.933 4.340 0.002 0.000 0.260 474 L C -1.701 175.246 176.870 0.129 0.000 0.983 474 L CA -0.593 54.302 54.840 0.091 0.000 0.820 474 L CB 1.832 43.953 42.059 0.103 0.000 1.361 474 L HN 0.853 nan 8.230 nan 0.000 0.410 475 I N 2.743 123.395 120.570 0.136 0.000 2.465 475 I HA 0.652 4.823 4.170 0.002 0.000 0.291 475 I C -0.338 175.865 176.117 0.142 0.000 1.014 475 I CA -0.069 61.334 61.300 0.173 0.000 1.093 475 I CB 2.265 40.392 38.000 0.212 0.000 1.267 475 I HN 0.698 nan 8.210 nan 0.000 0.431 476 T N 4.383 119.012 114.554 0.126 0.000 2.647 476 T HA 0.497 4.849 4.350 0.002 0.000 0.295 476 T C -1.863 172.827 174.700 -0.016 0.000 1.126 476 T CA -0.483 61.668 62.100 0.084 0.000 1.040 476 T CB 1.786 70.729 68.868 0.124 0.000 1.472 476 T HN 0.571 nan 8.240 nan 0.000 0.500 477 Q N 1.350 121.070 119.800 -0.133 0.000 2.305 477 Q HA 0.512 4.853 4.340 0.002 0.000 0.271 477 Q C -1.275 174.336 176.000 -0.648 0.000 1.046 477 Q CA -0.625 54.909 55.803 -0.447 0.000 0.798 477 Q CB 2.872 31.197 28.738 -0.688 0.000 1.286 477 Q HN 0.630 nan 8.270 nan 0.000 0.435 478 L N 2.796 123.526 121.223 -0.823 0.000 2.305 478 L HA 0.453 4.794 4.340 0.002 0.000 0.281 478 L C -1.440 174.714 176.870 -1.193 0.000 1.085 478 L CA -0.314 53.806 54.840 -1.201 0.000 0.813 478 L CB 0.386 41.557 42.059 -1.480 0.000 1.157 478 L HN 0.615 nan 8.230 nan 0.000 0.436 479 Y N 3.502 123.486 120.300 -0.526 0.000 2.568 479 Y HA 0.489 5.040 4.550 0.003 0.000 0.327 479 Y C -0.443 175.043 175.900 -0.690 0.000 1.163 479 Y CA -0.431 57.401 58.100 -0.446 0.000 1.219 479 Y CB 1.273 39.613 38.460 -0.201 0.000 1.308 479 Y HN 0.383 nan 8.280 nan 0.000 0.503 480 F N 0.205 120.162 119.950 0.012 0.000 2.422 480 F HA 0.247 4.775 4.527 0.002 0.000 0.333 480 F C 0.381 176.209 175.800 0.046 0.000 1.095 480 F CA -1.239 56.706 58.000 -0.092 0.000 1.038 480 F CB 0.989 39.831 39.000 -0.262 0.000 1.156 480 F HN 0.405 nan 8.300 nan 0.000 0.483 481 E N 1.363 121.720 120.200 0.261 0.000 2.652 481 E HA 0.172 4.523 4.350 0.002 0.000 0.255 481 E C 1.185 177.900 176.600 0.192 0.000 0.952 481 E CA 1.146 57.682 56.400 0.226 0.000 0.947 481 E CB 0.175 30.039 29.700 0.273 0.000 0.912 481 E HN 0.930 nan 8.360 nan 0.000 0.489 482 G N 4.223 113.094 108.800 0.119 0.000 2.212 482 G HA2 -0.312 3.649 3.960 0.002 0.000 0.266 482 G HA3 -0.312 3.649 3.960 0.002 0.000 0.266 482 G C 0.149 175.084 174.900 0.058 0.000 0.978 482 G CA 0.268 45.416 45.100 0.080 0.000 0.632 482 G HN 0.733 nan 8.290 nan 0.000 0.537 483 D N 1.494 121.938 120.400 0.072 0.000 2.479 483 D HA 0.214 4.855 4.640 0.002 0.000 0.257 483 D C -0.095 176.210 176.300 0.009 0.000 1.230 483 D CA -0.862 53.167 54.000 0.049 0.000 0.912 483 D CB 1.091 41.947 40.800 0.094 0.000 1.130 483 D HN 0.248 nan 8.370 nan 0.000 0.515 484 P HA -0.066 nan 4.420 nan 0.000 0.226 484 P C 1.566 178.847 177.300 -0.033 0.000 1.153 484 P CA 0.529 63.616 63.100 -0.022 0.000 0.777 484 P CB 0.182 31.865 31.700 -0.027 0.000 0.794 485 L N -1.311 119.896 121.223 -0.028 0.000 2.275 485 L HA -0.088 4.253 4.340 0.002 0.000 0.215 485 L C 2.509 179.336 176.870 -0.072 0.000 1.119 485 L CA 0.787 55.613 54.840 -0.025 0.000 0.790 485 L CB -0.925 41.141 42.059 0.012 0.000 0.919 485 L HN -0.129 nan 8.230 nan 0.000 0.443 486 I N 0.588 121.093 120.570 -0.108 0.000 2.068 486 I HA -0.264 3.907 4.170 0.002 0.000 0.238 486 I C -0.277 175.724 176.117 -0.193 0.000 1.046 486 I CA 1.751 62.918 61.300 -0.222 0.000 1.306 486 I CB -1.636 36.231 38.000 -0.222 0.000 1.023 486 I HN 0.253 nan 8.210 nan 0.000 0.399 487 P HA -0.122 nan 4.420 nan 0.000 0.225 487 P C 1.433 178.691 177.300 -0.069 0.000 1.148 487 P CA 1.492 64.536 63.100 -0.094 0.000 0.779 487 P CB -0.078 31.584 31.700 -0.063 0.000 0.780 488 M N -2.377 117.189 119.600 -0.056 0.000 2.465 488 M HA 0.075 4.556 4.480 0.002 0.000 0.249 488 M C 0.697 176.995 176.300 -0.004 0.000 1.130 488 M CA -0.012 55.275 55.300 -0.021 0.000 1.067 488 M CB -0.057 32.546 32.600 0.004 0.000 1.394 488 M HN -0.087 nan 8.290 nan 0.000 0.483 489 C N 3.719 122.993 119.300 -0.043 0.000 2.482 489 C HA 0.249 4.711 4.460 0.002 0.000 0.378 489 C C -0.983 173.994 174.990 -0.021 0.000 1.284 489 C CA -1.714 57.297 59.018 -0.012 0.000 1.826 489 C CB 0.371 28.045 27.740 -0.109 0.000 2.473 489 C HN 0.245 nan 8.230 nan 0.000 0.562 490 P HA -0.105 nan 4.420 nan 0.000 0.217 490 P C 1.513 178.805 177.300 -0.014 0.000 1.150 490 P CA 1.610 64.750 63.100 0.066 0.000 0.832 490 P CB 0.006 31.800 31.700 0.158 0.000 0.787 491 I N -1.081 119.407 120.570 -0.137 0.000 2.361 491 I HA -0.191 3.980 4.170 0.002 0.000 0.251 491 I C 2.278 178.282 176.117 -0.189 0.000 1.133 491 I CA 1.199 62.300 61.300 -0.333 0.000 1.413 491 I CB -0.515 37.157 38.000 -0.546 0.000 1.073 491 I HN -0.178 nan 8.210 nan 0.000 0.424 492 V N 0.370 120.167 119.914 -0.195 0.000 2.407 492 V HA -0.197 3.925 4.120 0.002 0.000 0.245 492 V C 2.098 178.102 176.094 -0.150 0.000 1.041 492 V CA 1.543 63.711 62.300 -0.219 0.000 1.040 492 V CB -0.516 31.073 31.823 -0.390 0.000 0.671 492 V HN 0.337 nan 8.190 nan 0.000 0.455 493 K N 0.828 121.162 120.400 -0.110 0.000 2.555 493 K HA -0.055 4.266 4.320 0.002 0.000 0.193 493 K C 2.170 178.747 176.600 -0.037 0.000 1.032 493 K CA 1.029 57.274 56.287 -0.070 0.000 1.004 493 K CB -0.137 32.336 32.500 -0.044 0.000 0.804 493 K HN 0.626 nan 8.250 nan 0.000 0.496 494 S N 0.549 116.233 115.700 -0.028 0.000 2.428 494 S HA -0.036 4.435 4.470 0.002 0.000 0.230 494 S C 0.897 175.487 174.600 -0.016 0.000 1.014 494 S CA 0.245 58.455 58.200 0.017 0.000 0.957 494 S CB -0.234 63.001 63.200 0.058 0.000 0.784 494 S HN 0.142 nan 8.310 nan 0.000 0.499 495 I N 2.290 122.819 120.570 -0.068 0.000 2.363 495 I HA 0.252 4.423 4.170 0.002 0.000 0.292 495 I C 1.565 177.605 176.117 -0.128 0.000 1.075 495 I CA -0.198 61.026 61.300 -0.126 0.000 1.333 495 I CB 0.982 38.869 38.000 -0.189 0.000 1.415 495 I HN 0.273 nan 8.210 nan 0.000 0.502 496 A N 6.028 128.782 122.820 -0.109 0.000 1.855 496 A HA -0.184 4.137 4.320 0.002 0.000 0.215 496 A C 1.212 178.729 177.584 -0.113 0.000 1.191 496 A CA 1.008 52.995 52.037 -0.083 0.000 0.613 496 A CB -0.448 18.527 19.000 -0.043 0.000 0.829 496 A HN 0.826 nan 8.150 nan 0.000 0.442 497 N N 0.715 119.310 118.700 -0.175 0.000 2.442 497 N HA 0.150 4.891 4.740 0.002 0.000 0.265 497 N C -1.687 173.682 175.510 -0.234 0.000 1.138 497 N CA -1.346 51.595 53.050 -0.181 0.000 0.956 497 N CB 1.187 39.560 38.487 -0.191 0.000 1.067 497 N HN 0.096 nan 8.380 nan 0.000 0.474 498 P HA -0.143 nan 4.420 nan 0.000 0.225 498 P C 0.038 177.264 177.300 -0.122 0.000 1.148 498 P CA 1.268 64.295 63.100 -0.121 0.000 0.779 498 P CB 0.257 31.918 31.700 -0.066 0.000 0.780 499 E N -0.043 120.089 120.200 -0.113 0.000 2.358 499 E HA 0.011 4.362 4.350 0.002 0.000 0.195 499 E C 2.126 178.637 176.600 -0.149 0.000 1.010 499 E CA 0.718 57.101 56.400 -0.029 0.000 0.856 499 E CB -0.282 29.510 29.700 0.153 0.000 0.795 499 E HN 0.246 nan 8.360 nan 0.000 0.504 500 A N 0.597 123.047 122.820 -0.616 0.000 1.975 500 A HA -0.028 4.293 4.320 0.002 0.000 0.215 500 A C 2.349 179.710 177.584 -0.372 0.000 1.170 500 A CA 0.414 51.917 52.037 -0.890 0.000 0.656 500 A CB -0.184 17.822 19.000 -1.657 0.000 0.821 500 A HN 0.103 nan 8.150 nan 0.000 0.449 501 V N 0.255 120.009 119.914 -0.266 0.000 2.358 501 V HA -0.244 3.877 4.120 0.002 0.000 0.246 501 V C 2.624 178.684 176.094 -0.057 0.000 1.047 501 V CA 1.901 64.114 62.300 -0.145 0.000 1.035 501 V CB -0.693 31.043 31.823 -0.145 0.000 0.658 501 V HN 0.521 nan 8.190 nan 0.000 0.452 502 Q N -0.218 119.558 119.800 -0.041 0.000 2.197 502 Q HA -0.278 4.063 4.340 0.002 0.000 0.207 502 Q C 2.136 178.175 176.000 0.065 0.000 0.984 502 Q CA 1.494 57.309 55.803 0.021 0.000 0.869 502 Q CB -0.400 28.358 28.738 0.034 0.000 0.906 502 Q HN 0.682 nan 8.270 nan 0.000 0.426 503 Q N -0.108 119.734 119.800 0.069 0.000 2.515 503 Q HA 0.014 4.356 4.340 0.002 0.000 0.212 503 Q C 0.984 177.070 176.000 0.144 0.000 0.970 503 Q CA 0.158 56.020 55.803 0.099 0.000 0.941 503 Q CB 0.235 29.057 28.738 0.140 0.000 0.998 503 Q HN 0.331 nan 8.270 nan 0.000 0.518 504 L N 0.322 121.662 121.223 0.195 0.000 2.808 504 L HA 0.322 4.663 4.340 0.002 0.000 0.246 504 L C -0.105 176.919 176.870 0.257 0.000 1.153 504 L CA -0.166 54.865 54.840 0.319 0.000 0.956 504 L CB 0.654 42.869 42.059 0.260 0.000 1.270 504 L HN 0.089 nan 8.230 nan 0.000 0.528 505 I N 1.087 121.779 120.570 0.203 0.000 2.312 505 I HA 0.341 4.513 4.170 0.002 0.000 0.290 505 I C 0.584 176.792 176.117 0.152 0.000 1.008 505 I CA -0.430 60.944 61.300 0.123 0.000 1.226 505 I CB 1.553 39.617 38.000 0.107 0.000 1.371 505 I HN -0.025 nan 8.210 nan 0.000 0.468 506 A N 7.744 130.575 122.820 0.019 0.000 2.450 506 A HA 0.335 4.657 4.320 0.002 0.000 0.255 506 A C 0.058 177.805 177.584 0.272 0.000 1.096 506 A CA -0.264 51.854 52.037 0.135 0.000 0.778 506 A CB 0.184 19.093 19.000 -0.153 0.000 1.031 506 A HN 0.702 nan 8.150 nan 0.000 0.494 507 K N 1.787 122.363 120.400 0.293 0.000 2.110 507 K HA 0.381 4.702 4.320 0.002 0.000 0.263 507 K C -0.626 176.080 176.600 0.176 0.000 0.975 507 K CA -0.888 55.550 56.287 0.252 0.000 0.895 507 K CB 1.575 34.158 32.500 0.139 0.000 1.060 507 K HN 0.556 nan 8.250 nan 0.000 0.448 508 L N 2.366 123.588 121.223 -0.002 0.000 2.513 508 L HA -0.025 4.316 4.340 0.002 0.000 0.272 508 L C -0.356 176.377 176.870 -0.229 0.000 1.187 508 L CA 0.823 55.418 54.840 -0.409 0.000 0.895 508 L CB -0.045 41.866 42.059 -0.247 0.000 1.147 508 L HN 0.526 nan 8.230 nan 0.000 0.483 509 D N 5.112 125.335 120.400 -0.295 0.000 2.462 509 D HA 0.179 4.821 4.640 0.002 0.000 0.249 509 D C 0.797 177.024 176.300 -0.122 0.000 1.117 509 D CA -0.363 53.558 54.000 -0.133 0.000 0.900 509 D CB 0.729 41.491 40.800 -0.064 0.000 1.039 509 D HN 0.484 nan 8.370 nan 0.000 0.516 510 M N 1.554 121.097 119.600 -0.094 0.000 2.296 510 M HA -0.066 4.416 4.480 0.002 0.000 0.265 510 M C 1.131 177.401 176.300 -0.051 0.000 1.064 510 M CA 0.699 55.956 55.300 -0.072 0.000 1.109 510 M CB -0.558 32.009 32.600 -0.056 0.000 1.396 510 M HN 0.364 nan 8.290 nan 0.000 0.430 511 N N 0.566 119.240 118.700 -0.044 0.000 2.396 511 N HA -0.113 4.629 4.740 0.002 0.000 0.180 511 N C 1.016 176.502 175.510 -0.040 0.000 1.028 511 N CA 0.870 53.898 53.050 -0.037 0.000 0.893 511 N CB -0.341 38.125 38.487 -0.034 0.000 0.967 511 N HN 0.368 nan 8.380 nan 0.000 0.440 512 N N 0.463 119.138 118.700 -0.042 0.000 2.299 512 N HA 0.143 4.885 4.740 0.002 0.000 0.187 512 N C -0.095 175.400 175.510 -0.025 0.000 1.099 512 N CA -0.141 52.887 53.050 -0.037 0.000 0.867 512 N CB 0.273 38.740 38.487 -0.033 0.000 0.974 512 N HN 0.166 nan 8.380 nan 0.000 0.477 513 A N 0.208 123.010 122.820 -0.030 0.000 2.386 513 A HA 0.315 4.637 4.320 0.002 0.000 0.248 513 A C -0.099 177.478 177.584 -0.012 0.000 1.082 513 A CA -0.206 51.819 52.037 -0.020 0.000 0.789 513 A CB 0.159 19.138 19.000 -0.035 0.000 1.025 513 A HN 0.197 nan 8.150 nan 0.000 0.490 514 N N 1.839 120.538 118.700 -0.002 0.000 2.527 514 N HA 0.376 5.117 4.740 0.002 0.000 0.236 514 N C -2.843 172.665 175.510 -0.002 0.000 0.999 514 N CA -1.528 51.522 53.050 -0.000 0.000 0.935 514 N CB 0.885 39.377 38.487 0.008 0.000 1.132 514 N HN 0.271 nan 8.380 nan 0.000 0.511 515 P HA -0.053 nan 4.420 nan 0.000 0.259 515 P C 0.395 177.692 177.300 -0.004 0.000 1.163 515 P CA 0.335 63.431 63.100 -0.007 0.000 0.760 515 P CB 0.354 32.049 31.700 -0.008 0.000 0.762 516 M N -0.343 119.255 119.600 -0.004 0.000 2.899 516 M HA -0.231 4.250 4.480 0.002 0.000 0.195 516 M C 0.271 176.571 176.300 -0.000 0.000 0.603 516 M CA 1.387 56.686 55.300 -0.002 0.000 0.712 516 M CB -2.079 30.520 32.600 -0.002 0.000 2.569 516 M HN 0.495 nan 8.290 nan 0.000 0.406 517 D N -0.275 120.126 120.400 0.002 0.000 3.001 517 D HA 0.249 4.890 4.640 0.002 0.000 0.183 517 D C -0.068 176.238 176.300 0.011 0.000 1.502 517 D CA 1.579 55.583 54.000 0.006 0.000 1.490 517 D CB 0.664 41.469 40.800 0.008 0.000 1.274 517 D HN 0.558 nan 8.370 nan 0.000 0.269 518 C N 1.319 120.628 119.300 0.016 0.000 2.888 518 C HA 0.806 5.267 4.460 0.002 0.000 0.308 518 C C 0.159 175.165 174.990 0.025 0.000 1.213 518 C CA -1.286 57.749 59.018 0.028 0.000 1.461 518 C CB 0.432 28.200 27.740 0.046 0.000 1.934 518 C HN 0.372 nan 8.230 nan 0.000 0.474 519 L N 1.990 123.233 121.223 0.033 0.000 2.479 519 L HA 0.739 5.080 4.340 0.002 0.000 0.249 519 L C 0.714 177.603 176.870 0.033 0.000 1.178 519 L CA 0.039 54.881 54.840 0.004 0.000 0.811 519 L CB 1.102 43.167 42.059 0.009 0.000 1.187 519 L HN 1.071 nan 8.230 nan 0.000 0.480 520 A N 0.368 123.152 122.820 -0.059 0.000 2.498 520 A HA 0.744 5.066 4.320 0.002 0.000 0.298 520 A C -1.874 175.594 177.584 -0.194 0.000 1.075 520 A CA -0.370 51.670 52.037 0.005 0.000 0.714 520 A CB 1.319 20.329 19.000 0.015 0.000 1.299 520 A HN 0.487 nan 8.150 nan 0.000 0.407 521 Y N -0.269 120.115 120.300 0.140 0.000 2.536 521 Y HA 0.723 5.273 4.550 0.001 0.000 0.347 521 Y C 0.258 176.240 175.900 0.137 0.000 1.000 521 Y CA -0.519 57.672 58.100 0.152 0.000 1.051 521 Y CB 2.160 40.745 38.460 0.208 0.000 1.259 521 Y HN 0.806 nan 8.280 nan 0.000 0.468 522 R N 2.081 122.742 120.500 0.269 0.000 2.445 522 R HA 0.617 4.959 4.340 0.002 0.000 0.308 522 R C -2.287 174.203 176.300 0.318 0.000 0.961 522 R CA -0.505 55.722 56.100 0.213 0.000 0.862 522 R CB 0.680 31.055 30.300 0.124 0.000 1.144 522 R HN 0.553 nan 8.270 nan 0.000 0.447 523 F N 3.621 123.628 119.950 0.095 0.000 2.579 523 F HA 0.429 4.957 4.527 0.001 0.000 0.325 523 F C -1.491 174.372 175.800 0.105 0.000 1.162 523 F CA -0.964 57.071 58.000 0.059 0.000 0.946 523 F CB 1.609 40.603 39.000 -0.010 0.000 1.211 523 F HN 0.560 nan 8.300 nan 0.000 0.447 524 D N 6.556 126.769 120.400 -0.311 0.000 2.217 524 D HA 0.491 5.132 4.640 0.002 0.000 0.243 524 D C -0.451 175.551 176.300 -0.498 0.000 1.054 524 D CA 0.144 54.000 54.000 -0.240 0.000 0.838 524 D CB 2.174 42.895 40.800 -0.133 0.000 1.162 524 D HN 0.431 nan 8.370 nan 0.000 0.472 525 I N 1.450 121.803 120.570 -0.361 0.000 2.493 525 I HA 0.334 4.505 4.170 0.002 0.000 0.298 525 I C -0.438 175.579 176.117 -0.167 0.000 0.998 525 I CA -0.924 60.156 61.300 -0.367 0.000 1.137 525 I CB 2.043 39.870 38.000 -0.289 0.000 1.310 525 I HN -0.051 nan 8.210 nan 0.000 0.445 526 V N 6.779 126.622 119.914 -0.118 0.000 2.409 526 V HA 0.432 4.553 4.120 0.002 0.000 0.291 526 V C 0.050 176.131 176.094 -0.022 0.000 1.020 526 V CA -0.576 61.685 62.300 -0.066 0.000 0.848 526 V CB 1.407 33.185 31.823 -0.074 0.000 0.990 526 V HN 0.472 nan 8.190 nan 0.000 0.430 527 L N 3.872 125.099 121.223 0.007 0.000 2.387 527 L HA 0.593 4.934 4.340 0.002 0.000 0.266 527 L C 0.770 177.676 176.870 0.060 0.000 1.059 527 L CA -0.955 53.912 54.840 0.045 0.000 0.801 527 L CB 0.826 42.919 42.059 0.057 0.000 1.223 527 L HN 0.539 nan 8.230 nan 0.000 0.456 528 R N 0.427 120.982 120.500 0.092 0.000 2.619 528 R HA 0.060 4.401 4.340 0.002 0.000 0.268 528 R C 0.296 176.709 176.300 0.189 0.000 0.990 528 R CA 0.121 56.297 56.100 0.126 0.000 1.092 528 R CB -0.074 30.332 30.300 0.178 0.000 0.935 528 R HN 0.808 nan 8.270 nan 0.000 0.415 529 G N 1.669 110.505 108.800 0.059 0.000 2.406 529 G HA2 0.013 3.974 3.960 0.002 0.000 0.251 529 G HA3 0.013 3.974 3.960 0.002 0.000 0.251 529 G C -0.643 174.414 174.900 0.262 0.000 1.271 529 G CA -0.414 44.742 45.100 0.094 0.000 0.859 529 G HN 0.564 nan 8.290 nan 0.000 0.540 530 Q N 1.213 121.160 119.800 0.245 0.000 2.296 530 Q HA 0.393 4.734 4.340 0.002 0.000 0.257 530 Q C 0.421 176.329 176.000 -0.153 0.000 0.942 530 Q CA -0.652 55.047 55.803 -0.172 0.000 0.939 530 Q CB 0.654 29.301 28.738 -0.152 0.000 1.198 530 Q HN 0.731 nan 8.270 nan 0.000 0.429 531 R N 0.742 121.091 120.500 -0.252 0.000 2.902 531 R HA 0.722 5.063 4.340 0.002 0.000 0.258 531 R C -0.681 175.422 176.300 -0.327 0.000 1.071 531 R CA -0.902 55.020 56.100 -0.297 0.000 1.024 531 R CB 0.489 30.641 30.300 -0.246 0.000 1.184 531 R HN 0.338 nan 8.270 nan 0.000 0.492 532 K N 0.601 120.818 120.400 -0.304 0.000 2.295 532 K HA 0.213 4.535 4.320 0.002 0.000 0.270 532 K C 0.153 176.544 176.600 -0.349 0.000 1.011 532 K CA -0.071 56.056 56.287 -0.267 0.000 0.953 532 K CB -0.098 32.276 32.500 -0.211 0.000 0.956 532 K HN 0.735 nan 8.250 nan 0.000 0.477 533 T N 0.683 115.077 114.554 -0.267 0.000 2.926 533 T HA 0.465 4.816 4.350 0.002 0.000 0.307 533 T C 0.016 174.563 174.700 -0.255 0.000 1.059 533 T CA -0.087 61.867 62.100 -0.242 0.000 1.122 533 T CB 0.027 68.825 68.868 -0.117 0.000 0.972 533 T HN 0.948 nan 8.240 nan 0.000 0.545 534 H N -1.011 118.019 119.070 -0.066 0.000 2.930 534 H HA 0.447 5.004 4.556 0.002 0.000 0.371 534 H C -0.307 175.004 175.328 -0.028 0.000 1.169 534 H CA -2.890 53.043 56.048 -0.190 0.000 1.157 534 H CB -0.165 29.476 29.762 -0.202 0.000 1.789 534 H HN 0.606 nan 8.280 nan 0.000 0.547 535 F N -1.221 118.815 119.950 0.144 0.000 3.079 535 F HA -0.248 4.281 4.527 0.002 0.000 0.274 535 F C 0.040 175.876 175.800 0.060 0.000 0.940 535 F CA 1.055 59.091 58.000 0.060 0.000 0.932 535 F CB -1.498 37.499 39.000 -0.004 0.000 0.891 535 F HN 0.616 nan 8.300 nan 0.000 0.722 536 E N 0.918 121.206 120.200 0.147 0.000 2.249 536 E HA 0.248 4.599 4.350 0.002 0.000 0.280 536 E C 0.687 177.333 176.600 0.076 0.000 1.016 536 E CA -0.490 55.975 56.400 0.108 0.000 0.830 536 E CB 0.489 30.232 29.700 0.071 0.000 1.081 536 E HN 0.293 nan 8.360 nan 0.000 0.395 537 N N 0.631 119.373 118.700 0.069 0.000 2.714 537 N HA -0.243 4.498 4.740 0.002 0.000 0.250 537 N C -0.440 175.105 175.510 0.057 0.000 1.117 537 N CA 1.002 54.082 53.050 0.050 0.000 0.719 537 N CB -2.026 36.482 38.487 0.035 0.000 1.081 537 N HN 0.660 nan 8.380 nan 0.000 0.557 538 C N 0.000 119.351 119.300 0.084 0.000 2.653 538 C HA 0.000 4.461 4.460 0.002 0.000 0.325 538 C CA 0.000 59.084 59.018 0.109 0.000 1.963 538 C CB 0.000 27.783 27.740 0.072 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568