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 2x4z_1_A DATA FIRST_RESID 299 DATA SEQUENCE MSHEQFRAAL QLVVDPGDPR SYLDNFIKIG EGSTGIVCIA TVRSSGKLVA DATA SEQUENCE VKKMDLRKQQ RRELLFNEVV IMRDYQHENV VEMYNSYLVG DELWVVMEFL DATA SEQUENCE EGGALTDIVT HTRMNEEQIA AVCLAVLQAL SVLHAQGVIH RDIKSDSILL DATA SEQUENCE THDGRVKLSD FGFCAQVSKE VPRRKXLVGT PYWMAPELIS RLPYGPEVDI DATA SEQUENCE WSLGIMVIEM VDGEPPYFNE PPLKAMKMIR DNLPPRLKNL HKVSPSLKGF DATA SEQUENCE LDRLLVRDPA QRATAAELLK HPFLAKAGPP ASIVPLMRQN RT 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 299 M HA 0.000 nan 4.480 nan 0.000 0.227 299 M C 0.000 176.282 176.300 -0.029 0.000 1.140 299 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 299 M CB 0.000 32.557 32.600 -0.072 0.000 1.302 300 S N 1.523 117.229 115.700 0.011 0.000 2.681 300 S HA 0.289 4.759 4.470 -0.001 0.000 0.270 300 S C 0.776 175.455 174.600 0.133 0.000 1.209 300 S CA 0.139 58.373 58.200 0.055 0.000 0.988 300 S CB 1.015 64.245 63.200 0.050 0.000 1.006 300 S HN 0.946 nan 8.310 nan 0.000 0.558 301 H N 1.254 120.366 119.070 0.069 0.000 2.352 301 H HA -0.142 4.414 4.556 -0.001 0.000 0.299 301 H C 1.910 177.315 175.328 0.128 0.000 1.097 301 H CA 2.623 58.748 56.048 0.129 0.000 1.311 301 H CB -0.409 29.405 29.762 0.087 0.000 1.377 301 H HN 0.898 nan 8.280 nan 0.000 0.504 302 E N 0.244 120.402 120.200 -0.071 0.000 2.072 302 E HA -0.157 4.193 4.350 -0.001 0.000 0.190 302 E C 2.217 178.770 176.600 -0.078 0.000 0.982 302 E CA 1.431 57.741 56.400 -0.149 0.000 0.803 302 E CB -0.477 29.181 29.700 -0.069 0.000 0.755 302 E HN 0.665 nan 8.360 nan 0.000 0.453 303 Q N -0.674 119.116 119.800 -0.017 0.000 2.124 303 Q HA -0.100 4.240 4.340 -0.001 0.000 0.202 303 Q C 1.914 177.914 176.000 -0.001 0.000 0.977 303 Q CA 1.333 57.119 55.803 -0.027 0.000 0.850 303 Q CB -0.338 28.384 28.738 -0.027 0.000 0.901 303 Q HN 0.298 nan 8.270 nan 0.000 0.429 304 F N 1.707 121.587 119.950 -0.117 0.000 2.102 304 F HA -0.166 4.360 4.527 -0.001 0.000 0.298 304 F C 2.345 178.107 175.800 -0.063 0.000 1.105 304 F CA 1.539 59.488 58.000 -0.084 0.000 1.239 304 F CB -0.219 38.792 39.000 0.018 0.000 0.991 304 F HN -0.128 nan 8.300 nan 0.000 0.474 305 R N -0.048 120.381 120.500 -0.120 0.000 2.075 305 R HA -0.077 4.263 4.340 -0.001 0.000 0.232 305 R C 2.379 178.591 176.300 -0.148 0.000 1.126 305 R CA 1.202 57.175 56.100 -0.211 0.000 0.963 305 R CB -0.546 29.622 30.300 -0.220 0.000 0.858 305 R HN 0.318 nan 8.270 nan 0.000 0.435 306 A N 0.699 123.449 122.820 -0.116 0.000 1.902 306 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 306 A C 2.328 179.863 177.584 -0.082 0.000 1.181 306 A CA 1.705 53.689 52.037 -0.088 0.000 0.623 306 A CB -0.782 18.171 19.000 -0.079 0.000 0.818 306 A HN 0.518 nan 8.150 nan 0.000 0.443 307 A N -0.308 122.433 122.820 -0.132 0.000 1.877 307 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 307 A C 2.171 179.810 177.584 0.092 0.000 1.186 307 A CA 1.474 53.408 52.037 -0.173 0.000 0.620 307 A CB -0.630 17.962 19.000 -0.681 0.000 0.822 307 A HN 0.466 nan 8.150 nan 0.000 0.443 308 L N -0.780 120.476 121.223 0.055 0.000 2.083 308 L HA -0.256 4.083 4.340 -0.001 0.000 0.209 308 L C 2.802 179.689 176.870 0.028 0.000 1.083 308 L CA 1.462 56.353 54.840 0.087 0.000 0.752 308 L CB -0.571 41.394 42.059 -0.158 0.000 0.899 308 L HN 0.495 nan 8.230 nan 0.000 0.433 309 Q N -0.237 119.554 119.800 -0.016 0.000 2.297 309 Q HA -0.181 4.159 4.340 -0.001 0.000 0.208 309 Q C 2.140 178.144 176.000 0.008 0.000 0.981 309 Q CA 1.122 56.914 55.803 -0.017 0.000 0.876 309 Q CB -0.051 28.668 28.738 -0.032 0.000 0.921 309 Q HN 0.569 nan 8.270 nan 0.000 0.446 310 L N -0.492 120.754 121.223 0.038 0.000 2.446 310 L HA -0.018 4.322 4.340 -0.001 0.000 0.219 310 L C 1.879 178.779 176.870 0.050 0.000 1.116 310 L CA 0.217 55.085 54.840 0.047 0.000 0.844 310 L CB 0.191 42.289 42.059 0.065 0.000 0.970 310 L HN 0.162 nan 8.230 nan 0.000 0.457 311 V N -4.093 115.856 119.914 0.058 0.000 3.455 311 V HA 0.179 4.298 4.120 -0.001 0.000 0.250 311 V C 1.145 177.212 176.094 -0.044 0.000 1.230 311 V CA -0.144 62.161 62.300 0.008 0.000 1.105 311 V CB -0.104 31.708 31.823 -0.018 0.000 0.850 311 V HN 0.031 nan 8.190 nan 0.000 0.461 312 V N 0.066 119.952 119.914 -0.046 0.000 3.051 312 V HA 0.352 4.472 4.120 -0.001 0.000 0.306 312 V C 0.044 176.069 176.094 -0.115 0.000 1.083 312 V CA -0.394 61.844 62.300 -0.102 0.000 1.104 312 V CB 0.235 32.008 31.823 -0.083 0.000 1.027 312 V HN 0.381 nan 8.190 nan 0.000 0.483 313 D N 3.198 123.456 120.400 -0.237 0.000 2.362 313 D HA 0.325 4.965 4.640 -0.001 0.000 0.242 313 D C -2.290 174.011 176.300 0.000 0.000 1.132 313 D CA -0.580 53.313 54.000 -0.179 0.000 0.907 313 D CB 1.090 41.663 40.800 -0.377 0.000 1.195 313 D HN 0.660 nan 8.370 nan 0.000 0.429 314 P HA 0.291 nan 4.420 nan 0.000 0.277 314 P C 0.312 177.747 177.300 0.225 0.000 1.240 314 P CA -0.069 63.105 63.100 0.124 0.000 0.798 314 P CB 1.189 32.930 31.700 0.069 0.000 0.979 315 G N 1.410 110.300 108.800 0.151 0.000 2.627 315 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.214 315 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.214 315 G C -1.502 173.417 174.900 0.032 0.000 1.331 315 G CA -0.372 44.787 45.100 0.098 0.000 0.891 315 G HN 0.733 nan 8.290 nan 0.000 0.539 316 D N 0.493 120.833 120.400 -0.101 0.000 2.391 316 D HA 0.525 5.164 4.640 -0.001 0.000 0.245 316 D C -0.921 175.167 176.300 -0.352 0.000 1.069 316 D CA -1.609 52.226 54.000 -0.275 0.000 0.831 316 D CB 2.213 42.877 40.800 -0.226 0.000 1.204 316 D HN 0.109 nan 8.370 nan 0.000 0.503 317 P HA -0.062 nan 4.420 nan 0.000 0.228 317 P C 0.823 177.902 177.300 -0.369 0.000 1.151 317 P CA 0.434 63.158 63.100 -0.626 0.000 0.770 317 P CB 0.438 31.810 31.700 -0.547 0.000 0.786 318 R N 0.475 120.894 120.500 -0.135 0.000 2.280 318 R HA -0.014 4.326 4.340 -0.001 0.000 0.207 318 R C 2.446 178.733 176.300 -0.022 0.000 1.043 318 R CA 1.289 57.382 56.100 -0.011 0.000 1.006 318 R CB -0.590 29.675 30.300 -0.059 0.000 0.885 318 R HN 0.329 nan 8.270 nan 0.000 0.467 319 S N -0.277 115.408 115.700 -0.026 0.000 2.489 319 S HA -0.119 4.351 4.470 -0.001 0.000 0.228 319 S C 1.344 176.029 174.600 0.141 0.000 0.995 319 S CA 0.471 58.706 58.200 0.058 0.000 0.934 319 S CB -0.101 63.149 63.200 0.084 0.000 0.771 319 S HN 0.652 nan 8.310 nan 0.000 0.522 320 Y N -0.713 119.601 120.300 0.024 0.000 2.610 320 Y HA 0.614 5.164 4.550 -0.001 0.000 0.254 320 Y C -0.242 175.679 175.900 0.034 0.000 1.110 320 Y CA -1.132 56.983 58.100 0.026 0.000 1.238 320 Y CB 0.289 38.761 38.460 0.019 0.000 1.322 320 Y HN 0.061 nan 8.280 nan 0.000 0.547 321 L N 2.776 123.815 121.223 -0.306 0.000 2.341 321 L HA 0.520 4.860 4.340 -0.001 0.000 0.278 321 L C -0.987 175.865 176.870 -0.030 0.000 1.005 321 L CA -0.781 53.912 54.840 -0.246 0.000 0.818 321 L CB 1.698 43.496 42.059 -0.434 0.000 1.259 321 L HN 0.113 nan 8.230 nan 0.000 0.418 322 D N 2.138 122.491 120.400 -0.079 0.000 2.414 322 D HA 0.277 4.916 4.640 -0.001 0.000 0.241 322 D C -0.455 175.814 176.300 -0.052 0.000 1.008 322 D CA -0.476 53.531 54.000 0.010 0.000 1.001 322 D CB 1.364 42.167 40.800 0.005 0.000 1.277 322 D HN 0.420 nan 8.370 nan 0.000 0.538 323 N N 0.434 119.163 118.700 0.050 0.000 2.671 323 N HA -0.217 4.523 4.740 -0.001 0.000 0.261 323 N C -0.871 174.629 175.510 -0.017 0.000 1.053 323 N CA 0.536 53.597 53.050 0.020 0.000 0.732 323 N CB -1.539 36.923 38.487 -0.041 0.000 0.887 323 N HN 0.289 nan 8.380 nan 0.000 0.546 324 F N 0.874 120.776 119.950 -0.081 0.000 2.504 324 F HA 0.365 4.892 4.527 -0.001 0.000 0.369 324 F C 1.405 177.143 175.800 -0.103 0.000 1.082 324 F CA -0.015 57.920 58.000 -0.110 0.000 1.216 324 F CB 0.594 39.521 39.000 -0.122 0.000 1.108 324 F HN 0.122 nan 8.300 nan 0.000 0.554 325 I N 4.019 124.591 120.570 0.004 0.000 2.478 325 I HA 0.207 4.376 4.170 -0.001 0.000 0.287 325 I C -0.315 175.777 176.117 -0.041 0.000 1.042 325 I CA -1.045 60.243 61.300 -0.021 0.000 1.067 325 I CB 1.953 39.917 38.000 -0.060 0.000 1.233 325 I HN 0.444 nan 8.210 nan 0.000 0.431 326 K N 6.576 126.963 120.400 -0.022 0.000 2.368 326 K HA 0.289 4.608 4.320 -0.001 0.000 0.282 326 K C 0.639 177.222 176.600 -0.028 0.000 1.035 326 K CA 0.075 56.344 56.287 -0.029 0.000 0.973 326 K CB 0.749 33.236 32.500 -0.021 0.000 0.957 326 K HN 0.773 nan 8.250 nan 0.000 0.474 327 I N -0.006 120.549 120.570 -0.025 0.000 4.439 327 I HA 0.423 4.592 4.170 -0.001 0.000 0.331 327 I C 0.455 176.581 176.117 0.014 0.000 1.345 327 I CA -0.523 60.773 61.300 -0.007 0.000 1.193 327 I CB 1.093 39.089 38.000 -0.008 0.000 1.221 327 I HN 0.677 nan 8.210 nan 0.000 0.429 328 G N 0.744 109.550 108.800 0.010 0.000 2.341 328 G HA2 0.508 4.468 3.960 -0.001 0.000 0.299 328 G HA3 0.508 4.468 3.960 -0.001 0.000 0.299 328 G C -1.952 172.957 174.900 0.014 0.000 1.274 328 G CA -0.537 44.574 45.100 0.019 0.000 0.853 328 G HN 0.195 nan 8.290 nan 0.000 0.493 329 E N -1.708 118.505 120.200 0.021 0.000 2.458 329 E HA 0.640 4.990 4.350 -0.001 0.000 0.278 329 E C -0.340 176.276 176.600 0.026 0.000 1.004 329 E CA -0.753 55.659 56.400 0.020 0.000 0.823 329 E CB 2.454 32.166 29.700 0.021 0.000 1.396 329 E HN 0.930 nan 8.360 nan 0.000 0.463 330 G N -0.356 108.459 108.800 0.026 0.000 2.866 330 G HA2 0.317 4.276 3.960 -0.001 0.000 0.289 330 G HA3 0.317 4.276 3.960 -0.001 0.000 0.289 330 G C 0.448 175.366 174.900 0.030 0.000 1.396 330 G CA -0.057 45.060 45.100 0.028 0.000 0.848 330 G HN 0.454 nan 8.290 nan 0.000 0.515 331 S N -1.556 114.162 115.700 0.031 0.000 2.423 331 S HA -0.122 4.347 4.470 -0.001 0.000 0.231 331 S C 1.855 176.469 174.600 0.023 0.000 1.014 331 S CA 2.237 60.458 58.200 0.035 0.000 0.965 331 S CB -0.458 62.770 63.200 0.046 0.000 0.785 331 S HN 1.134 nan 8.310 nan 0.000 0.495 332 T N -2.962 111.600 114.554 0.014 0.000 3.054 332 T HA 0.630 4.979 4.350 -0.001 0.000 0.255 332 T C 0.752 175.476 174.700 0.041 0.000 1.035 332 T CA 0.207 62.319 62.100 0.020 0.000 0.941 332 T CB 0.554 69.426 68.868 0.007 0.000 1.026 332 T HN 0.771 nan 8.240 nan 0.000 0.533 333 G N 1.491 110.311 108.800 0.034 0.000 2.356 333 G HA2 0.467 4.427 3.960 -0.001 0.000 0.281 333 G HA3 0.467 4.427 3.960 -0.001 0.000 0.281 333 G C -1.713 173.196 174.900 0.016 0.000 1.246 333 G CA -0.487 44.633 45.100 0.033 0.000 0.889 333 G HN 0.710 nan 8.290 nan 0.000 0.486 334 I N -2.065 118.503 120.570 -0.004 0.000 3.023 334 I HA 0.910 5.080 4.170 -0.001 0.000 0.312 334 I C -0.863 175.233 176.117 -0.035 0.000 1.056 334 I CA -1.424 59.865 61.300 -0.018 0.000 1.033 334 I CB 2.181 40.162 38.000 -0.032 0.000 1.233 334 I HN 0.354 nan 8.210 nan 0.000 0.462 335 V N 2.376 122.274 119.914 -0.027 0.000 2.531 335 V HA 0.451 4.570 4.120 -0.001 0.000 0.301 335 V C -0.447 175.620 176.094 -0.044 0.000 1.034 335 V CA -0.300 61.984 62.300 -0.026 0.000 0.865 335 V CB 1.410 33.243 31.823 0.016 0.000 0.995 335 V HN 0.953 nan 8.190 nan 0.000 0.424 336 C N 5.245 124.502 119.300 -0.071 0.000 2.667 336 C HA 0.741 5.200 4.460 -0.001 0.000 0.323 336 C C 0.051 174.941 174.990 -0.167 0.000 1.214 336 C CA -0.885 58.081 59.018 -0.087 0.000 1.721 336 C CB 1.405 29.137 27.740 -0.012 0.000 2.275 336 C HN 0.898 nan 8.230 nan 0.000 0.491 337 I N 0.664 121.087 120.570 -0.244 0.000 2.607 337 I HA 0.938 5.108 4.170 -0.001 0.000 0.305 337 I C -0.177 175.679 176.117 -0.436 0.000 0.995 337 I CA -0.219 60.853 61.300 -0.381 0.000 1.148 337 I CB 1.513 39.206 38.000 -0.511 0.000 1.323 337 I HN 0.750 nan 8.210 nan 0.000 0.461 338 A N 3.177 125.706 122.820 -0.484 0.000 2.606 338 A HA 0.766 5.085 4.320 -0.001 0.000 0.293 338 A C -0.710 176.653 177.584 -0.369 0.000 1.082 338 A CA -0.605 51.065 52.037 -0.612 0.000 0.685 338 A CB 1.728 20.011 19.000 -1.196 0.000 1.284 338 A HN 0.723 nan 8.150 nan 0.000 0.408 339 T N 1.076 115.454 114.554 -0.294 0.000 2.794 339 T HA 0.489 4.839 4.350 -0.001 0.000 0.280 339 T C -0.253 174.380 174.700 -0.112 0.000 0.987 339 T CA -0.311 61.692 62.100 -0.161 0.000 0.993 339 T CB 1.267 70.069 68.868 -0.110 0.000 0.939 339 T HN 0.573 nan 8.240 nan 0.000 0.449 340 V N 4.946 124.833 119.914 -0.045 0.000 2.446 340 V HA 0.127 4.247 4.120 -0.001 0.000 0.276 340 V C 1.927 178.040 176.094 0.032 0.000 1.030 340 V CA -0.056 62.265 62.300 0.035 0.000 1.033 340 V CB 0.293 32.153 31.823 0.061 0.000 0.993 340 V HN 0.812 nan 8.190 nan 0.000 0.477 341 R N 3.567 124.100 120.500 0.054 0.000 2.103 341 R HA -0.193 4.147 4.340 -0.001 0.000 0.242 341 R C 2.297 178.619 176.300 0.036 0.000 1.142 341 R CA 2.188 58.313 56.100 0.042 0.000 0.960 341 R CB -0.059 30.279 30.300 0.062 0.000 0.858 341 R HN 0.882 nan 8.270 nan 0.000 0.439 342 S N -1.091 114.638 115.700 0.048 0.000 2.414 342 S HA -0.073 4.396 4.470 -0.001 0.000 0.227 342 S C 1.833 176.439 174.600 0.011 0.000 1.022 342 S CA 1.028 59.244 58.200 0.026 0.000 0.958 342 S CB 0.182 63.395 63.200 0.021 0.000 0.797 342 S HN 0.460 nan 8.310 nan 0.000 0.493 343 S N -0.561 115.144 115.700 0.010 0.000 2.520 343 S HA 0.531 5.001 4.470 -0.001 0.000 0.219 343 S C 1.599 176.197 174.600 -0.003 0.000 1.028 343 S CA 0.489 58.689 58.200 -0.001 0.000 0.921 343 S CB -0.073 63.122 63.200 -0.008 0.000 0.844 343 S HN 1.441 nan 8.310 nan 0.000 0.495 344 G N 1.935 110.733 108.800 -0.004 0.000 2.159 344 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.256 344 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.256 344 G C -0.065 174.827 174.900 -0.014 0.000 0.977 344 G CA 0.442 45.535 45.100 -0.012 0.000 0.652 344 G HN 0.804 nan 8.290 nan 0.000 0.531 345 K N 0.461 120.856 120.400 -0.009 0.000 2.270 345 K HA 0.555 4.875 4.320 -0.001 0.000 0.276 345 K C 0.470 177.067 176.600 -0.005 0.000 1.023 345 K CA -0.683 55.605 56.287 0.002 0.000 0.955 345 K CB 0.229 32.728 32.500 -0.002 0.000 0.975 345 K HN 0.209 nan 8.250 nan 0.000 0.471 346 L N 4.929 126.165 121.223 0.021 0.000 2.312 346 L HA 0.332 4.672 4.340 -0.001 0.000 0.281 346 L C -0.137 176.775 176.870 0.070 0.000 1.070 346 L CA -0.797 54.035 54.840 -0.014 0.000 0.805 346 L CB 1.408 43.449 42.059 -0.030 0.000 1.174 346 L HN 0.513 nan 8.230 nan 0.000 0.434 347 V N 0.297 120.210 119.914 -0.003 0.000 3.102 347 V HA 0.928 5.048 4.120 -0.001 0.000 0.312 347 V C -0.363 175.738 176.094 0.011 0.000 1.135 347 V CA -0.868 61.506 62.300 0.124 0.000 1.022 347 V CB 1.791 33.717 31.823 0.171 0.000 1.056 347 V HN 0.771 nan 8.190 nan 0.000 0.436 348 A N 1.743 124.638 122.820 0.124 0.000 2.317 348 A HA 0.856 5.176 4.320 -0.001 0.000 0.327 348 A C -0.619 176.990 177.584 0.041 0.000 1.178 348 A CA -0.668 51.404 52.037 0.059 0.000 0.817 348 A CB 1.433 20.546 19.000 0.189 0.000 1.189 348 A HN 1.391 nan 8.150 nan 0.000 0.489 349 V N 2.956 122.856 119.914 -0.023 0.000 2.378 349 V HA 0.322 4.441 4.120 -0.001 0.000 0.288 349 V C 0.122 176.190 176.094 -0.043 0.000 1.016 349 V CA -0.640 61.661 62.300 0.001 0.000 0.840 349 V CB 1.316 33.138 31.823 -0.002 0.000 0.994 349 V HN 0.919 nan 8.190 nan 0.000 0.431 350 K N 4.869 125.272 120.400 0.006 0.000 2.276 350 K HA 0.430 4.749 4.320 -0.001 0.000 0.285 350 K C -0.388 176.189 176.600 -0.038 0.000 1.062 350 K CA -0.420 55.863 56.287 -0.006 0.000 0.918 350 K CB 0.565 33.091 32.500 0.043 0.000 1.055 350 K HN 0.589 nan 8.250 nan 0.000 0.477 351 K N 5.460 125.789 120.400 -0.118 0.000 2.307 351 K HA 0.341 4.661 4.320 -0.001 0.000 0.263 351 K C -0.707 175.927 176.600 0.057 0.000 0.973 351 K CA -0.370 55.838 56.287 -0.133 0.000 0.846 351 K CB 1.604 33.863 32.500 -0.401 0.000 1.100 351 K HN 0.466 nan 8.250 nan 0.000 0.438 352 M N 2.029 121.737 119.600 0.181 0.000 2.259 352 M HA 0.184 4.663 4.480 -0.001 0.000 0.304 352 M C -0.673 175.759 176.300 0.220 0.000 1.019 352 M CA -0.817 54.589 55.300 0.177 0.000 0.922 352 M CB 1.935 34.645 32.600 0.184 0.000 1.600 352 M HN 0.513 nan 8.290 nan 0.000 0.433 353 D N 3.022 123.528 120.400 0.176 0.000 2.425 353 D HA 0.114 4.754 4.640 -0.001 0.000 0.247 353 D C 0.624 177.062 176.300 0.229 0.000 1.147 353 D CA 0.102 54.205 54.000 0.171 0.000 0.879 353 D CB 1.184 42.047 40.800 0.105 0.000 1.179 353 D HN 0.682 nan 8.370 nan 0.000 0.456 354 L N 3.659 125.050 121.223 0.280 0.000 2.156 354 L HA -0.067 4.273 4.340 -0.001 0.000 0.208 354 L C 2.659 179.761 176.870 0.386 0.000 1.095 354 L CA 0.541 55.667 54.840 0.476 0.000 0.770 354 L CB -0.240 42.094 42.059 0.457 0.000 0.914 354 L HN 0.432 nan 8.230 nan 0.000 0.439 355 R N 1.304 121.832 120.500 0.046 0.000 2.052 355 R HA -0.045 4.295 4.340 -0.001 0.000 0.226 355 R C 0.883 177.139 176.300 -0.073 0.000 1.145 355 R CA 0.804 56.753 56.100 -0.251 0.000 0.952 355 R CB 0.143 30.157 30.300 -0.477 0.000 0.847 355 R HN 0.159 nan 8.270 nan 0.000 0.431 356 K N 1.809 122.193 120.400 -0.026 0.000 2.686 356 K HA 0.025 4.345 4.320 -0.001 0.000 0.244 356 K C -0.480 176.127 176.600 0.012 0.000 1.262 356 K CA 0.237 56.520 56.287 -0.006 0.000 1.199 356 K CB 0.248 32.753 32.500 0.007 0.000 1.428 356 K HN 0.142 nan 8.250 nan 0.000 0.247 357 Q N 0.704 120.503 119.800 -0.002 0.000 2.495 357 Q HA 0.339 4.678 4.340 -0.001 0.000 0.287 357 Q C -0.662 175.307 176.000 -0.052 0.000 1.078 357 Q CA -0.814 54.974 55.803 -0.026 0.000 0.793 357 Q CB 2.100 30.808 28.738 -0.050 0.000 1.459 357 Q HN 0.193 nan 8.270 nan 0.000 0.422 358 Q N 0.666 120.429 119.800 -0.061 0.000 2.377 358 Q HA 0.460 4.800 4.340 -0.001 0.000 0.271 358 Q C -0.639 175.312 176.000 -0.081 0.000 1.077 358 Q CA -0.593 55.183 55.803 -0.046 0.000 0.820 358 Q CB 1.943 30.683 28.738 0.003 0.000 1.347 358 Q HN 0.513 nan 8.270 nan 0.000 0.444 359 R N 1.322 121.782 120.500 -0.067 0.000 3.092 359 R HA -0.236 4.103 4.340 -0.001 0.000 0.245 359 R C 0.553 176.750 176.300 -0.172 0.000 0.881 359 R CA 0.356 56.413 56.100 -0.071 0.000 0.614 359 R CB -1.126 29.181 30.300 0.012 0.000 1.128 359 R HN 0.613 nan 8.270 nan 0.000 0.483 360 R N 1.229 121.542 120.500 -0.311 0.000 2.159 360 R HA -0.175 4.165 4.340 -0.001 0.000 0.237 360 R C 1.987 178.041 176.300 -0.411 0.000 1.131 360 R CA 1.645 57.334 56.100 -0.685 0.000 0.982 360 R CB -0.085 29.538 30.300 -1.129 0.000 0.868 360 R HN 0.540 nan 8.270 nan 0.000 0.453 361 E N 1.596 121.703 120.200 -0.154 0.000 2.160 361 E HA -0.200 4.149 4.350 -0.001 0.000 0.195 361 E C 1.833 178.502 176.600 0.114 0.000 0.991 361 E CA 1.191 57.613 56.400 0.037 0.000 0.810 361 E CB -0.470 29.248 29.700 0.029 0.000 0.742 361 E HN 0.414 nan 8.360 nan 0.000 0.466 362 L N 0.180 121.417 121.223 0.023 0.000 2.240 362 L HA 0.002 4.341 4.340 -0.001 0.000 0.211 362 L C 2.685 179.561 176.870 0.011 0.000 1.106 362 L CA 0.506 55.360 54.840 0.024 0.000 0.793 362 L CB -0.312 41.733 42.059 -0.022 0.000 0.927 362 L HN 0.059 nan 8.230 nan 0.000 0.446 363 L N -1.466 119.758 121.223 0.002 0.000 2.156 363 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 363 L C 2.442 179.471 176.870 0.264 0.000 1.095 363 L CA 1.039 55.931 54.840 0.087 0.000 0.770 363 L CB -0.405 41.707 42.059 0.089 0.000 0.914 363 L HN 0.187 nan 8.230 nan 0.000 0.439 364 F N 1.057 121.144 119.950 0.229 0.000 2.163 364 F HA -0.117 4.409 4.527 -0.001 0.000 0.297 364 F C 2.387 178.260 175.800 0.121 0.000 1.094 364 F CA 1.266 59.426 58.000 0.267 0.000 1.290 364 F CB -0.082 39.104 39.000 0.310 0.000 1.017 364 F HN 0.075 nan 8.300 nan 0.000 0.483 365 N N 0.744 119.505 118.700 0.102 0.000 2.244 365 N HA -0.212 4.527 4.740 -0.001 0.000 0.183 365 N C 1.841 177.307 175.510 -0.074 0.000 1.016 365 N CA 1.365 54.408 53.050 -0.012 0.000 0.866 365 N CB -0.481 38.057 38.487 0.086 0.000 0.980 365 N HN 0.565 nan 8.380 nan 0.000 0.430 366 E N 1.091 121.271 120.200 -0.034 0.000 2.110 366 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 366 E C 1.897 178.438 176.600 -0.098 0.000 0.988 366 E CA 1.331 57.708 56.400 -0.039 0.000 0.804 366 E CB 0.230 29.928 29.700 -0.004 0.000 0.745 366 E HN 0.225 nan 8.360 nan 0.000 0.458 367 V N -1.654 118.183 119.914 -0.128 0.000 2.407 367 V HA -0.101 4.018 4.120 -0.001 0.000 0.245 367 V C 2.326 178.291 176.094 -0.216 0.000 1.041 367 V CA 1.105 63.311 62.300 -0.157 0.000 1.040 367 V CB -0.558 31.180 31.823 -0.142 0.000 0.671 367 V HN 0.102 nan 8.190 nan 0.000 0.455 368 V N 0.677 120.387 119.914 -0.341 0.000 2.295 368 V HA -0.200 3.920 4.120 -0.001 0.000 0.246 368 V C 2.557 178.559 176.094 -0.154 0.000 1.049 368 V CA 2.674 64.792 62.300 -0.304 0.000 1.024 368 V CB -0.499 31.054 31.823 -0.450 0.000 0.648 368 V HN 0.459 nan 8.190 nan 0.000 0.447 369 I N -0.763 119.730 120.570 -0.128 0.000 2.286 369 I HA -0.186 3.984 4.170 -0.001 0.000 0.245 369 I C 2.148 178.214 176.117 -0.086 0.000 1.104 369 I CA 1.211 62.469 61.300 -0.070 0.000 1.397 369 I CB -0.237 37.734 38.000 -0.048 0.000 1.072 369 I HN 0.273 nan 8.210 nan 0.000 0.417 370 M N 0.853 120.355 119.600 -0.165 0.000 2.556 370 M HA 0.080 4.560 4.480 -0.001 0.000 0.245 370 M C 0.875 177.122 176.300 -0.089 0.000 1.128 370 M CA 0.359 55.523 55.300 -0.228 0.000 1.069 370 M CB -0.977 31.363 32.600 -0.432 0.000 1.469 370 M HN 0.216 nan 8.290 nan 0.000 0.494 371 R N 0.730 121.188 120.500 -0.069 0.000 2.594 371 R HA 0.132 4.472 4.340 -0.001 0.000 0.272 371 R C -0.300 176.002 176.300 0.004 0.000 1.074 371 R CA 0.020 56.095 56.100 -0.042 0.000 1.105 371 R CB 0.264 30.525 30.300 -0.064 0.000 1.008 371 R HN 0.139 nan 8.270 nan 0.000 0.472 372 D N -0.976 119.430 120.400 0.010 0.000 2.978 372 D HA -0.256 4.383 4.640 -0.001 0.000 0.205 372 D C -0.751 175.549 176.300 0.001 0.000 1.093 372 D CA 1.438 55.441 54.000 0.006 0.000 1.006 372 D CB -1.147 39.648 40.800 -0.008 0.000 1.116 372 D HN 0.632 nan 8.370 nan 0.000 0.419 373 Y N 1.368 121.625 120.300 -0.071 0.000 2.319 373 Y HA 0.353 4.902 4.550 -0.001 0.000 0.328 373 Y C 0.402 176.277 175.900 -0.043 0.000 1.133 373 Y CA 0.470 58.528 58.100 -0.071 0.000 1.265 373 Y CB 0.770 39.142 38.460 -0.146 0.000 1.218 373 Y HN -0.146 nan 8.280 nan 0.000 0.508 374 Q N 5.605 125.267 119.800 -0.231 0.000 2.269 374 Q HA 0.254 4.593 4.340 -0.001 0.000 0.263 374 Q C -1.741 174.256 176.000 -0.005 0.000 0.983 374 Q CA -0.704 55.078 55.803 -0.036 0.000 0.777 374 Q CB 2.003 30.707 28.738 -0.057 0.000 1.273 374 Q HN 0.676 nan 8.270 nan 0.000 0.440 375 H N 2.019 121.126 119.070 0.060 0.000 3.029 375 H HA 0.110 4.666 4.556 -0.001 0.000 0.358 375 H C 0.041 175.415 175.328 0.077 0.000 1.129 375 H CA -0.328 55.767 56.048 0.078 0.000 1.230 375 H CB 1.654 31.541 29.762 0.208 0.000 1.827 375 H HN 0.636 nan 8.280 nan 0.000 0.530 376 E N 2.752 122.868 120.200 -0.140 0.000 2.219 376 E HA -0.150 4.199 4.350 -0.001 0.000 0.198 376 E C 0.334 177.033 176.600 0.166 0.000 0.998 376 E CA 1.066 57.465 56.400 -0.002 0.000 0.818 376 E CB 0.062 29.701 29.700 -0.102 0.000 0.741 376 E HN 0.561 nan 8.360 nan 0.000 0.477 377 N N -0.120 118.860 118.700 0.466 0.000 2.251 377 N HA 0.094 4.834 4.740 -0.001 0.000 0.217 377 N C -0.887 174.751 175.510 0.214 0.000 1.124 377 N CA -0.133 53.091 53.050 0.290 0.000 0.843 377 N CB 1.163 39.799 38.487 0.248 0.000 1.024 377 N HN -0.169 nan 8.380 nan 0.000 0.501 378 V N 1.186 121.253 119.914 0.255 0.000 2.588 378 V HA 0.263 4.383 4.120 -0.001 0.000 0.304 378 V C 0.226 176.404 176.094 0.140 0.000 1.042 378 V CA -1.007 61.416 62.300 0.205 0.000 0.877 378 V CB 2.172 34.122 31.823 0.211 0.000 0.996 378 V HN -0.170 nan 8.190 nan 0.000 0.425 379 V N 3.946 123.932 119.914 0.120 0.000 2.788 379 V HA 0.024 4.143 4.120 -0.001 0.000 0.307 379 V C 0.662 176.745 176.094 -0.019 0.000 1.069 379 V CA 0.290 62.619 62.300 0.049 0.000 1.173 379 V CB 0.384 32.243 31.823 0.061 0.000 0.925 379 V HN 0.856 nan 8.190 nan 0.000 0.492 380 E N 3.667 123.815 120.200 -0.087 0.000 2.249 380 E HA 0.394 4.743 4.350 -0.001 0.000 0.280 380 E C -0.397 175.961 176.600 -0.404 0.000 1.016 380 E CA -0.499 55.781 56.400 -0.201 0.000 0.830 380 E CB 1.588 31.169 29.700 -0.199 0.000 1.081 380 E HN 0.584 nan 8.360 nan 0.000 0.395 381 M N 4.156 123.568 119.600 -0.315 0.000 2.167 381 M HA 0.202 4.681 4.480 -0.001 0.000 0.333 381 M C -0.854 175.310 176.300 -0.226 0.000 1.030 381 M CA -0.414 54.720 55.300 -0.277 0.000 0.963 381 M CB 0.639 33.161 32.600 -0.130 0.000 1.589 381 M HN 0.580 nan 8.290 nan 0.000 0.431 382 Y N 2.680 123.020 120.300 0.067 0.000 2.266 382 Y HA 0.275 4.824 4.550 -0.001 0.000 0.294 382 Y C 0.308 176.237 175.900 0.047 0.000 1.127 382 Y CA 0.109 58.251 58.100 0.070 0.000 1.140 382 Y CB 0.025 38.555 38.460 0.116 0.000 1.071 382 Y HN 0.603 nan 8.280 nan 0.000 0.525 383 N N -1.766 117.062 118.700 0.213 0.000 2.934 383 N HA 0.494 5.234 4.740 -0.001 0.000 0.253 383 N C -1.552 173.924 175.510 -0.058 0.000 1.466 383 N CA -0.650 52.412 53.050 0.021 0.000 0.858 383 N CB 1.987 40.482 38.487 0.014 0.000 1.459 383 N HN -0.022 nan 8.380 nan 0.000 0.532 384 S N -0.695 114.801 115.700 -0.339 0.000 2.546 384 S HA 0.805 5.275 4.470 -0.001 0.000 0.274 384 S C -1.839 172.452 174.600 -0.516 0.000 1.121 384 S CA -0.670 57.404 58.200 -0.210 0.000 0.887 384 S CB 1.215 64.359 63.200 -0.093 0.000 1.094 384 S HN 0.520 nan 8.310 nan 0.000 0.474 385 Y N -0.223 120.147 120.300 0.116 0.000 2.625 385 Y HA 0.572 5.122 4.550 -0.001 0.000 0.338 385 Y C -0.842 175.032 175.900 -0.044 0.000 1.123 385 Y CA -1.184 56.939 58.100 0.038 0.000 1.046 385 Y CB 1.657 40.142 38.460 0.042 0.000 1.299 385 Y HN 0.663 nan 8.280 nan 0.000 0.464 386 L N 2.885 124.138 121.223 0.050 0.000 2.294 386 L HA 0.652 4.992 4.340 -0.001 0.000 0.283 386 L C -1.277 175.466 176.870 -0.212 0.000 1.015 386 L CA -0.840 53.953 54.840 -0.079 0.000 0.831 386 L CB 1.126 43.143 42.059 -0.070 0.000 1.217 386 L HN 0.358 nan 8.230 nan 0.000 0.420 387 V N 3.437 123.103 119.914 -0.414 0.000 2.376 387 V HA 0.674 4.793 4.120 -0.001 0.000 0.287 387 V C 0.800 176.687 176.094 -0.346 0.000 1.015 387 V CA 0.026 61.969 62.300 -0.595 0.000 0.834 387 V CB 0.807 31.752 31.823 -1.463 0.000 1.001 387 V HN 1.029 nan 8.190 nan 0.000 0.428 388 G N 4.527 113.203 108.800 -0.207 0.000 2.583 388 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.292 388 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.292 388 G C 0.245 175.122 174.900 -0.039 0.000 1.203 388 G CA 0.549 45.593 45.100 -0.094 0.000 0.987 388 G HN 0.649 nan 8.290 nan 0.000 0.554 389 D N 2.965 123.381 120.400 0.027 0.000 2.894 389 D HA 0.319 4.959 4.640 -0.001 0.000 0.248 389 D C 0.338 176.712 176.300 0.123 0.000 1.291 389 D CA 0.392 54.448 54.000 0.094 0.000 0.840 389 D CB -0.061 40.820 40.800 0.136 0.000 1.044 389 D HN 0.500 nan 8.370 nan 0.000 0.484 390 E N 0.307 120.559 120.200 0.088 0.000 2.367 390 E HA 0.346 4.696 4.350 -0.001 0.000 0.273 390 E C -1.056 175.637 176.600 0.156 0.000 0.903 390 E CA -1.085 55.427 56.400 0.187 0.000 0.764 390 E CB 2.737 32.664 29.700 0.378 0.000 1.252 390 E HN -0.067 nan 8.360 nan 0.000 0.446 391 L N 1.985 123.360 121.223 0.252 0.000 2.272 391 L HA 0.460 4.800 4.340 -0.001 0.000 0.289 391 L C -1.760 175.396 176.870 0.477 0.000 1.032 391 L CA -0.325 54.649 54.840 0.224 0.000 0.810 391 L CB 0.300 42.436 42.059 0.129 0.000 1.205 391 L HN 0.445 nan 8.230 nan 0.000 0.422 392 W N 5.433 126.805 121.300 0.120 0.000 2.417 392 W HA 0.605 5.265 4.660 -0.001 0.000 0.315 392 W C -0.882 175.753 176.519 0.194 0.000 1.045 392 W CA -0.981 56.464 57.345 0.166 0.000 1.221 392 W CB 1.710 31.289 29.460 0.198 0.000 1.309 392 W HN 0.194 nan 8.180 nan 0.000 0.453 393 V N 4.968 125.078 119.914 0.327 0.000 2.378 393 V HA 0.310 4.429 4.120 -0.001 0.000 0.288 393 V C -0.162 176.067 176.094 0.224 0.000 1.016 393 V CA -1.125 61.310 62.300 0.225 0.000 0.840 393 V CB 1.219 33.114 31.823 0.121 0.000 0.994 393 V HN 0.193 nan 8.190 nan 0.000 0.431 394 V N 7.281 127.372 119.914 0.294 0.000 2.432 394 V HA 0.475 4.594 4.120 -0.001 0.000 0.271 394 V C 0.207 176.430 176.094 0.215 0.000 1.046 394 V CA 0.194 62.678 62.300 0.307 0.000 0.945 394 V CB 0.839 32.941 31.823 0.466 0.000 0.992 394 V HN 0.854 nan 8.190 nan 0.000 0.471 395 M N 2.578 122.260 119.600 0.136 0.000 2.745 395 M HA 0.492 4.972 4.480 -0.001 0.000 0.290 395 M C -0.162 176.133 176.300 -0.010 0.000 1.262 395 M CA -0.747 54.491 55.300 -0.103 0.000 0.795 395 M CB 1.924 34.481 32.600 -0.072 0.000 1.758 395 M HN 0.608 nan 8.290 nan 0.000 0.461 396 E N 1.094 121.161 120.200 -0.221 0.000 2.384 396 E HA 0.100 4.449 4.350 -0.001 0.000 0.266 396 E C -1.665 175.048 176.600 0.188 0.000 1.012 396 E CA -0.185 56.267 56.400 0.087 0.000 0.901 396 E CB 0.706 30.396 29.700 -0.017 0.000 0.967 396 E HN 0.437 nan 8.360 nan 0.000 0.435 397 F N 5.746 125.758 119.950 0.104 0.000 2.405 397 F HA 0.349 4.876 4.527 -0.001 0.000 0.355 397 F C -1.534 174.306 175.800 0.067 0.000 1.121 397 F CA -0.991 57.047 58.000 0.064 0.000 1.112 397 F CB 0.456 39.488 39.000 0.054 0.000 1.126 397 F HN 0.346 nan 8.300 nan 0.000 0.481 398 L N 6.907 127.801 121.223 -0.547 0.000 2.298 398 L HA 0.348 4.687 4.340 -0.001 0.000 0.284 398 L C 1.050 177.454 176.870 -0.777 0.000 1.013 398 L CA 0.046 54.578 54.840 -0.513 0.000 0.824 398 L CB 1.516 43.449 42.059 -0.209 0.000 1.221 398 L HN 0.644 nan 8.230 nan 0.000 0.418 399 E N 2.347 122.120 120.200 -0.712 0.000 2.208 399 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 399 E C 1.772 178.269 176.600 -0.172 0.000 0.988 399 E CA 0.878 57.008 56.400 -0.449 0.000 0.828 399 E CB 0.195 29.786 29.700 -0.182 0.000 0.763 399 E HN 0.960 nan 8.360 nan 0.000 0.478 400 G N 0.835 109.552 108.800 -0.138 0.000 2.679 400 G HA2 0.111 4.070 3.960 -0.001 0.000 0.212 400 G HA3 0.111 4.070 3.960 -0.001 0.000 0.212 400 G C 0.809 175.670 174.900 -0.065 0.000 1.137 400 G CA 0.372 45.426 45.100 -0.076 0.000 0.787 400 G HN 0.460 nan 8.290 nan 0.000 0.534 401 G N -0.904 107.851 108.800 -0.075 0.000 2.750 401 G HA2 0.304 4.263 3.960 -0.001 0.000 0.228 401 G HA3 0.304 4.263 3.960 -0.001 0.000 0.228 401 G C 0.236 175.113 174.900 -0.039 0.000 1.367 401 G CA -0.246 44.828 45.100 -0.042 0.000 0.871 401 G HN 1.332 nan 8.290 nan 0.000 0.560 402 A N -1.196 121.609 122.820 -0.025 0.000 2.287 402 A HA 0.719 5.038 4.320 -0.001 0.000 0.273 402 A C 1.498 179.067 177.584 -0.025 0.000 1.091 402 A CA 0.523 52.545 52.037 -0.026 0.000 0.817 402 A CB 1.076 20.065 19.000 -0.019 0.000 1.069 402 A HN 2.019 nan 8.150 nan 0.000 0.492 403 L N 1.078 122.284 121.223 -0.028 0.000 2.291 403 L HA -0.034 4.306 4.340 -0.001 0.000 0.214 403 L C 2.201 179.070 176.870 -0.003 0.000 1.120 403 L CA 2.533 57.361 54.840 -0.019 0.000 0.799 403 L CB -0.706 41.339 42.059 -0.025 0.000 0.925 403 L HN 0.820 nan 8.230 nan 0.000 0.446 404 T N -1.016 113.536 114.554 -0.003 0.000 2.759 404 T HA -0.224 4.126 4.350 -0.001 0.000 0.269 404 T C 1.497 176.232 174.700 0.058 0.000 1.042 404 T CA 1.606 63.719 62.100 0.022 0.000 1.140 404 T CB -0.365 68.514 68.868 0.020 0.000 0.864 404 T HN 0.461 nan 8.240 nan 0.000 0.455 405 D N 0.783 121.204 120.400 0.034 0.000 2.178 405 D HA -0.039 4.601 4.640 -0.001 0.000 0.201 405 D C 1.903 178.239 176.300 0.061 0.000 0.980 405 D CA 0.778 54.791 54.000 0.022 0.000 0.842 405 D CB -0.276 40.481 40.800 -0.072 0.000 0.948 405 D HN 0.400 nan 8.370 nan 0.000 0.472 406 I N 0.060 120.652 120.570 0.037 0.000 2.286 406 I HA -0.163 4.007 4.170 -0.001 0.000 0.245 406 I C 2.424 178.582 176.117 0.069 0.000 1.104 406 I CA 0.850 62.177 61.300 0.045 0.000 1.397 406 I CB -0.313 37.696 38.000 0.014 0.000 1.072 406 I HN 0.057 nan 8.210 nan 0.000 0.417 407 V N -1.350 118.596 119.914 0.054 0.000 2.809 407 V HA -0.124 3.996 4.120 -0.001 0.000 0.256 407 V C 2.055 178.172 176.094 0.037 0.000 1.080 407 V CA 1.939 64.260 62.300 0.034 0.000 1.102 407 V CB -1.465 30.366 31.823 0.015 0.000 0.705 407 V HN 0.579 nan 8.190 nan 0.000 0.475 408 T N -3.909 110.701 114.554 0.094 0.000 3.069 408 T HA 0.226 4.576 4.350 -0.001 0.000 0.252 408 T C 1.055 175.711 174.700 -0.072 0.000 1.053 408 T CA 0.766 62.890 62.100 0.041 0.000 0.964 408 T CB -0.305 68.611 68.868 0.081 0.000 1.005 408 T HN 0.626 nan 8.240 nan 0.000 0.532 409 H N 0.800 119.872 119.070 0.003 0.000 3.535 409 H HA 0.335 4.890 4.556 -0.001 0.000 0.260 409 H C 0.724 176.053 175.328 0.001 0.000 1.173 409 H CA 0.493 56.544 56.048 0.005 0.000 1.168 409 H CB 1.258 31.025 29.762 0.008 0.000 1.568 409 H HN 0.563 nan 8.280 nan 0.000 0.602 410 T N -2.056 112.553 114.554 0.092 0.000 2.754 410 T HA 0.569 4.918 4.350 -0.001 0.000 0.296 410 T C -0.839 173.875 174.700 0.024 0.000 1.205 410 T CA -1.208 60.922 62.100 0.050 0.000 1.009 410 T CB 2.504 71.401 68.868 0.048 0.000 1.368 410 T HN 0.034 nan 8.240 nan 0.000 0.509 411 R N 0.676 121.185 120.500 0.014 0.000 2.358 411 R HA 0.459 4.798 4.340 -0.001 0.000 0.309 411 R C -0.285 176.019 176.300 0.006 0.000 1.026 411 R CA -0.548 55.555 56.100 0.005 0.000 0.909 411 R CB 1.291 31.590 30.300 -0.001 0.000 1.153 411 R HN 0.588 nan 8.270 nan 0.000 0.515 412 M N 2.443 122.047 119.600 0.007 0.000 2.248 412 M HA 0.066 4.545 4.480 -0.001 0.000 0.337 412 M C 0.512 176.818 176.300 0.010 0.000 1.121 412 M CA 0.027 55.332 55.300 0.008 0.000 1.155 412 M CB 0.346 32.953 32.600 0.012 0.000 1.514 412 M HN 0.519 nan 8.290 nan 0.000 0.452 413 N N 0.327 119.032 118.700 0.008 0.000 2.482 413 N HA 0.166 4.906 4.740 -0.001 0.000 0.279 413 N C -0.096 175.430 175.510 0.027 0.000 1.182 413 N CA -0.680 52.376 53.050 0.010 0.000 0.969 413 N CB 0.529 39.014 38.487 -0.002 0.000 1.201 413 N HN 0.613 nan 8.380 nan 0.000 0.523 414 E N -0.747 119.482 120.200 0.047 0.000 2.267 414 E HA -0.260 4.089 4.350 -0.001 0.000 0.197 414 E C 0.864 177.445 176.600 -0.031 0.000 0.998 414 E CA 0.889 57.352 56.400 0.104 0.000 0.830 414 E CB 0.026 29.825 29.700 0.166 0.000 0.751 414 E HN 0.792 nan 8.360 nan 0.000 0.491 415 E N 0.895 121.059 120.200 -0.060 0.000 2.112 415 E HA -0.187 4.162 4.350 -0.001 0.000 0.190 415 E C 1.882 178.422 176.600 -0.100 0.000 0.979 415 E CA 0.717 57.050 56.400 -0.112 0.000 0.814 415 E CB 0.198 29.851 29.700 -0.077 0.000 0.762 415 E HN 0.306 nan 8.360 nan 0.000 0.460 416 Q N 0.230 119.999 119.800 -0.051 0.000 2.083 416 Q HA -0.071 4.269 4.340 -0.001 0.000 0.198 416 Q C 2.355 178.341 176.000 -0.023 0.000 0.969 416 Q CA 1.193 56.975 55.803 -0.036 0.000 0.838 416 Q CB 0.016 28.745 28.738 -0.016 0.000 0.900 416 Q HN 0.356 nan 8.270 nan 0.000 0.436 417 I N 1.025 121.607 120.570 0.019 0.000 2.179 417 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 417 I C 2.441 178.593 176.117 0.059 0.000 1.088 417 I CA 1.064 62.414 61.300 0.083 0.000 1.357 417 I CB -0.463 37.651 38.000 0.191 0.000 1.051 417 I HN 0.166 nan 8.210 nan 0.000 0.409 418 A N 0.708 123.463 122.820 -0.109 0.000 2.019 418 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 418 A C 2.513 179.965 177.584 -0.220 0.000 1.164 418 A CA 1.784 53.577 52.037 -0.407 0.000 0.644 418 A CB -0.677 17.750 19.000 -0.954 0.000 0.805 418 A HN 0.462 nan 8.150 nan 0.000 0.449 419 A N -0.606 122.127 122.820 -0.144 0.000 1.898 419 A HA 0.036 4.356 4.320 -0.001 0.000 0.216 419 A C 2.210 179.764 177.584 -0.051 0.000 1.181 419 A CA 1.692 53.672 52.037 -0.095 0.000 0.620 419 A CB -0.820 18.134 19.000 -0.076 0.000 0.819 419 A HN 0.364 nan 8.150 nan 0.000 0.442 420 V N -0.791 119.107 119.914 -0.027 0.000 2.358 420 V HA -0.293 3.827 4.120 -0.001 0.000 0.246 420 V C 2.653 178.756 176.094 0.016 0.000 1.047 420 V CA 1.964 64.261 62.300 -0.004 0.000 1.035 420 V CB -1.069 30.758 31.823 0.007 0.000 0.658 420 V HN 0.708 nan 8.190 nan 0.000 0.452 421 C N -0.413 118.913 119.300 0.042 0.000 2.429 421 C HA -0.134 4.325 4.460 -0.001 0.000 0.277 421 C C 2.659 177.688 174.990 0.066 0.000 1.262 421 C CA 1.070 60.148 59.018 0.100 0.000 1.733 421 C CB -1.053 26.791 27.740 0.172 0.000 2.010 421 C HN 0.604 nan 8.230 nan 0.000 0.483 422 L N 1.890 123.112 121.223 -0.001 0.000 2.017 422 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 422 L C 2.586 179.469 176.870 0.022 0.000 1.073 422 L CA 2.392 57.231 54.840 -0.001 0.000 0.745 422 L CB -0.986 41.043 42.059 -0.050 0.000 0.894 422 L HN 0.269 nan 8.230 nan 0.000 0.432 423 A N -1.135 121.692 122.820 0.013 0.000 1.877 423 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 423 A C 2.255 179.852 177.584 0.021 0.000 1.186 423 A CA 2.097 54.151 52.037 0.029 0.000 0.620 423 A CB -1.166 17.843 19.000 0.015 0.000 0.822 423 A HN 0.304 nan 8.150 nan 0.000 0.443 424 V N 0.091 120.006 119.914 0.002 0.000 2.343 424 V HA -0.249 3.871 4.120 -0.001 0.000 0.247 424 V C 2.546 178.617 176.094 -0.039 0.000 1.051 424 V CA 1.922 64.203 62.300 -0.032 0.000 1.036 424 V CB -0.752 31.049 31.823 -0.037 0.000 0.654 424 V HN 0.555 nan 8.190 nan 0.000 0.451 425 L N -0.667 120.562 121.223 0.010 0.000 2.141 425 L HA -0.212 4.128 4.340 -0.001 0.000 0.209 425 L C 2.662 179.529 176.870 -0.005 0.000 1.094 425 L CA 1.440 56.290 54.840 0.016 0.000 0.763 425 L CB -0.500 41.615 42.059 0.094 0.000 0.908 425 L HN 0.392 nan 8.230 nan 0.000 0.437 426 Q N -0.447 119.365 119.800 0.020 0.000 2.079 426 Q HA -0.167 4.172 4.340 -0.001 0.000 0.200 426 Q C 2.454 178.400 176.000 -0.090 0.000 0.974 426 Q CA 1.507 57.343 55.803 0.054 0.000 0.840 426 Q CB -0.190 28.644 28.738 0.160 0.000 0.898 426 Q HN 0.562 nan 8.270 nan 0.000 0.430 427 A N 0.851 123.554 122.820 -0.196 0.000 1.873 427 A HA -0.140 4.180 4.320 -0.001 0.000 0.215 427 A C 2.049 179.479 177.584 -0.258 0.000 1.186 427 A CA 1.024 52.818 52.037 -0.405 0.000 0.616 427 A CB -0.630 18.251 19.000 -0.198 0.000 0.823 427 A HN 0.270 nan 8.150 nan 0.000 0.442 428 L N 0.505 121.588 121.223 -0.232 0.000 2.093 428 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 428 L C 3.044 179.685 176.870 -0.382 0.000 1.085 428 L CA 1.557 56.147 54.840 -0.418 0.000 0.755 428 L CB -0.620 41.155 42.059 -0.473 0.000 0.904 428 L HN 0.624 nan 8.230 nan 0.000 0.435 429 S N -0.569 115.039 115.700 -0.154 0.000 2.383 429 S HA -0.144 4.325 4.470 -0.001 0.000 0.229 429 S C 1.879 176.499 174.600 0.033 0.000 1.030 429 S CA 1.305 59.494 58.200 -0.018 0.000 1.002 429 S CB -0.801 62.420 63.200 0.036 0.000 0.829 429 S HN 0.185 nan 8.310 nan 0.000 0.467 430 V N 1.769 121.694 119.914 0.019 0.000 2.407 430 V HA 0.006 4.125 4.120 -0.001 0.000 0.245 430 V C 2.536 178.718 176.094 0.146 0.000 1.041 430 V CA 1.397 63.755 62.300 0.097 0.000 1.040 430 V CB -0.795 31.111 31.823 0.138 0.000 0.671 430 V HN 0.413 nan 8.190 nan 0.000 0.455 431 L N -0.685 120.598 121.223 0.100 0.000 2.005 431 L HA -0.183 4.157 4.340 -0.001 0.000 0.207 431 L C 2.537 179.550 176.870 0.239 0.000 1.072 431 L CA 1.937 56.875 54.840 0.165 0.000 0.744 431 L CB -0.778 41.338 42.059 0.095 0.000 0.895 431 L HN 0.413 nan 8.230 nan 0.000 0.433 432 H N -0.854 118.279 119.070 0.105 0.000 2.387 432 H HA -0.134 4.422 4.556 -0.001 0.000 0.299 432 H C 2.278 177.659 175.328 0.088 0.000 1.090 432 H CA 0.635 56.739 56.048 0.094 0.000 1.332 432 H CB 0.055 29.865 29.762 0.081 0.000 1.386 432 H HN 0.417 nan 8.280 nan 0.000 0.516 433 A N 0.967 123.916 122.820 0.214 0.000 2.019 433 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 433 A C 1.937 179.598 177.584 0.129 0.000 1.164 433 A CA 1.350 53.474 52.037 0.145 0.000 0.644 433 A CB -0.186 18.885 19.000 0.119 0.000 0.805 433 A HN 0.487 nan 8.150 nan 0.000 0.449 434 Q N -1.607 118.284 119.800 0.152 0.000 2.320 434 Q HA 0.306 4.646 4.340 -0.001 0.000 0.201 434 Q C 0.983 177.061 176.000 0.130 0.000 0.910 434 Q CA 0.257 56.143 55.803 0.138 0.000 0.946 434 Q CB 0.254 29.096 28.738 0.173 0.000 1.062 434 Q HN 0.824 nan 8.270 nan 0.000 0.503 435 G N 0.606 109.486 108.800 0.133 0.000 2.162 435 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.260 435 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.260 435 G C 0.131 175.106 174.900 0.125 0.000 0.976 435 G CA 0.059 45.224 45.100 0.108 0.000 0.655 435 G HN 0.249 nan 8.290 nan 0.000 0.533 436 V N 1.720 121.738 119.914 0.174 0.000 2.432 436 V HA 0.573 4.692 4.120 -0.001 0.000 0.275 436 V C 0.692 176.944 176.094 0.263 0.000 1.043 436 V CA -0.367 62.045 62.300 0.186 0.000 0.925 436 V CB 1.436 33.357 31.823 0.163 0.000 0.985 436 V HN 0.314 nan 8.190 nan 0.000 0.466 437 I N 4.373 125.072 120.570 0.215 0.000 2.362 437 I HA 0.349 4.518 4.170 -0.001 0.000 0.289 437 I C 1.265 177.515 176.117 0.223 0.000 0.994 437 I CA -0.620 60.819 61.300 0.233 0.000 1.158 437 I CB 1.355 39.453 38.000 0.163 0.000 1.315 437 I HN 0.694 nan 8.210 nan 0.000 0.451 438 H N 7.439 126.581 119.070 0.120 0.000 2.270 438 H HA -0.034 4.522 4.556 -0.001 0.000 0.299 438 H C 0.900 176.227 175.328 -0.002 0.000 1.077 438 H CA 2.050 58.066 56.048 -0.054 0.000 1.294 438 H CB 0.436 30.044 29.762 -0.257 0.000 1.371 438 H HN 0.620 nan 8.280 nan 0.000 0.491 439 R N -0.494 120.126 120.500 0.200 0.000 3.840 439 R HA -0.172 4.167 4.340 -0.001 0.000 0.464 439 R C -0.551 175.812 176.300 0.104 0.000 0.986 439 R CA 1.071 57.237 56.100 0.110 0.000 1.305 439 R CB -1.658 28.693 30.300 0.085 0.000 1.950 439 R HN 0.357 nan 8.270 nan 0.000 0.526 440 D N 0.311 120.897 120.400 0.309 0.000 3.078 440 D HA 0.190 4.829 4.640 -0.001 0.000 0.363 440 D C -0.403 175.946 176.300 0.083 0.000 1.391 440 D CA -0.293 53.813 54.000 0.178 0.000 0.754 440 D CB 0.332 41.283 40.800 0.252 0.000 1.238 440 D HN 0.047 nan 8.370 nan 0.000 0.500 441 I N 2.445 122.991 120.570 -0.040 0.000 2.533 441 I HA 0.211 4.381 4.170 -0.001 0.000 0.284 441 I C 0.678 176.619 176.117 -0.294 0.000 1.109 441 I CA 0.417 61.572 61.300 -0.241 0.000 1.412 441 I CB 0.029 37.934 38.000 -0.159 0.000 1.396 441 I HN 0.250 nan 8.210 nan 0.000 0.543 442 K N 2.223 122.373 120.400 -0.417 0.000 2.711 442 K HA 0.232 4.552 4.320 -0.001 0.000 0.294 442 K C 0.368 176.757 176.600 -0.351 0.000 1.037 442 K CA -0.483 55.398 56.287 -0.676 0.000 0.858 442 K CB 0.531 32.054 32.500 -1.628 0.000 1.521 442 K HN 0.286 nan 8.250 nan 0.000 0.386 443 S N -0.195 115.371 115.700 -0.222 0.000 2.399 443 S HA -0.190 4.279 4.470 -0.001 0.000 0.231 443 S C 0.877 175.401 174.600 -0.126 0.000 1.022 443 S CA 1.990 60.125 58.200 -0.109 0.000 0.983 443 S CB -0.675 62.513 63.200 -0.020 0.000 0.803 443 S HN 0.635 nan 8.310 nan 0.000 0.480 444 D N 1.827 122.117 120.400 -0.182 0.000 2.218 444 D HA 0.007 4.646 4.640 -0.001 0.000 0.204 444 D C 1.601 177.841 176.300 -0.101 0.000 0.976 444 D CA 1.286 55.213 54.000 -0.122 0.000 0.853 444 D CB -0.362 40.357 40.800 -0.135 0.000 0.939 444 D HN 0.458 nan 8.370 nan 0.000 0.481 445 S N -0.178 115.437 115.700 -0.142 0.000 2.593 445 S HA 0.099 4.568 4.470 -0.001 0.000 0.217 445 S C 0.506 175.049 174.600 -0.096 0.000 0.966 445 S CA -0.022 58.117 58.200 -0.101 0.000 0.914 445 S CB 0.415 63.536 63.200 -0.132 0.000 0.776 445 S HN 0.152 nan 8.310 nan 0.000 0.523 446 I N 2.601 123.116 120.570 -0.092 0.000 2.339 446 I HA 0.413 4.582 4.170 -0.001 0.000 0.290 446 I C -0.217 175.874 176.117 -0.043 0.000 0.994 446 I CA -0.530 60.729 61.300 -0.069 0.000 1.191 446 I CB 0.831 38.790 38.000 -0.069 0.000 1.343 446 I HN 0.049 nan 8.210 nan 0.000 0.458 447 L N 6.533 127.739 121.223 -0.029 0.000 2.330 447 L HA 0.623 4.963 4.340 -0.001 0.000 0.271 447 L C -0.473 176.371 176.870 -0.044 0.000 1.013 447 L CA -0.821 53.998 54.840 -0.034 0.000 0.816 447 L CB 2.198 44.242 42.059 -0.025 0.000 1.287 447 L HN 0.331 nan 8.230 nan 0.000 0.435 448 L N 0.620 121.806 121.223 -0.062 0.000 2.362 448 L HA 0.550 4.889 4.340 -0.001 0.000 0.271 448 L C 0.291 177.098 176.870 -0.106 0.000 1.002 448 L CA -0.687 54.110 54.840 -0.072 0.000 0.818 448 L CB 2.125 44.147 42.059 -0.062 0.000 1.298 448 L HN 0.641 nan 8.230 nan 0.000 0.420 449 T N -3.653 110.829 114.554 -0.119 0.000 2.788 449 T HA 0.143 4.492 4.350 -0.001 0.000 0.280 449 T C 1.159 175.761 174.700 -0.163 0.000 0.984 449 T CA -0.026 61.977 62.100 -0.163 0.000 0.972 449 T CB 0.763 69.507 68.868 -0.205 0.000 1.039 449 T HN 0.803 nan 8.240 nan 0.000 0.530 450 H N 0.019 119.030 119.070 -0.099 0.000 2.421 450 H HA -0.038 4.517 4.556 -0.001 0.000 0.298 450 H C 1.319 176.621 175.328 -0.044 0.000 1.087 450 H CA 1.692 57.698 56.048 -0.070 0.000 1.330 450 H CB -0.425 29.305 29.762 -0.054 0.000 1.388 450 H HN 0.717 nan 8.280 nan 0.000 0.526 451 D N -0.334 119.733 120.400 -0.555 0.000 2.325 451 D HA 0.107 4.746 4.640 -0.001 0.000 0.225 451 D C 1.290 177.493 176.300 -0.163 0.000 1.096 451 D CA 0.405 54.230 54.000 -0.291 0.000 0.844 451 D CB -0.315 40.265 40.800 -0.367 0.000 0.925 451 D HN 0.706 nan 8.370 nan 0.000 0.513 452 G N 1.014 109.731 108.800 -0.139 0.000 2.132 452 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.234 452 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.234 452 G C 0.125 174.974 174.900 -0.085 0.000 0.989 452 G CA -0.339 44.707 45.100 -0.090 0.000 0.676 452 G HN 0.406 nan 8.290 nan 0.000 0.522 453 R N -0.339 120.097 120.500 -0.106 0.000 2.390 453 R HA 0.507 4.847 4.340 -0.001 0.000 0.291 453 R C 0.240 176.508 176.300 -0.054 0.000 1.070 453 R CA -0.444 55.611 56.100 -0.075 0.000 1.014 453 R CB 1.481 31.732 30.300 -0.081 0.000 1.007 453 R HN 0.081 nan 8.270 nan 0.000 0.466 454 V N 3.953 123.849 119.914 -0.030 0.000 2.407 454 V HA 0.284 4.403 4.120 -0.001 0.000 0.278 454 V C 0.022 176.119 176.094 0.006 0.000 1.037 454 V CA -0.373 61.916 62.300 -0.019 0.000 0.900 454 V CB 1.263 33.077 31.823 -0.016 0.000 0.983 454 V HN 0.673 nan 8.190 nan 0.000 0.459 455 K N 3.946 124.349 120.400 0.005 0.000 2.427 455 K HA 0.544 4.863 4.320 -0.001 0.000 0.252 455 K C -1.294 175.326 176.600 0.035 0.000 0.931 455 K CA -1.003 55.307 56.287 0.038 0.000 0.793 455 K CB 2.674 35.200 32.500 0.043 0.000 1.211 455 K HN 0.445 nan 8.250 nan 0.000 0.426 456 L N 1.825 123.087 121.223 0.064 0.000 2.331 456 L HA 0.327 4.667 4.340 -0.001 0.000 0.278 456 L C -0.138 176.854 176.870 0.202 0.000 1.106 456 L CA 0.820 55.682 54.840 0.037 0.000 0.824 456 L CB 1.208 43.259 42.059 -0.012 0.000 1.142 456 L HN 0.696 nan 8.230 nan 0.000 0.443 457 S N 2.441 118.216 115.700 0.126 0.000 2.851 457 S HA 0.577 5.047 4.470 -0.001 0.000 0.317 457 S C -1.228 173.491 174.600 0.199 0.000 1.144 457 S CA -0.403 57.936 58.200 0.232 0.000 0.862 457 S CB 0.860 64.129 63.200 0.115 0.000 1.259 457 S HN 0.756 nan 8.310 nan 0.000 0.564 458 D N 0.468 120.983 120.400 0.191 0.000 2.956 458 D HA -0.141 4.498 4.640 -0.001 0.000 0.240 458 D C -0.564 175.687 176.300 -0.083 0.000 1.141 458 D CA 0.646 54.696 54.000 0.082 0.000 0.820 458 D CB -1.450 39.379 40.800 0.047 0.000 0.988 458 D HN 0.408 nan 8.370 nan 0.000 0.417 459 F N -0.219 119.630 119.950 -0.169 0.000 2.676 459 F HA 0.266 4.793 4.527 -0.001 0.000 0.300 459 F C 2.317 177.966 175.800 -0.252 0.000 1.160 459 F CA 0.219 58.017 58.000 -0.337 0.000 1.401 459 F CB 0.212 39.075 39.000 -0.228 0.000 1.037 459 F HN 0.286 nan 8.300 nan 0.000 0.522 460 G N -0.550 108.171 108.800 -0.133 0.000 2.501 460 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.220 460 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.220 460 G C 1.123 175.792 174.900 -0.384 0.000 1.114 460 G CA 0.749 45.687 45.100 -0.269 0.000 0.757 460 G HN 0.355 nan 8.290 nan 0.000 0.559 461 F N 0.410 120.305 119.950 -0.090 0.000 2.661 461 F HA 0.249 4.775 4.527 -0.001 0.000 0.306 461 F C 1.922 177.694 175.800 -0.048 0.000 1.094 461 F CA -1.669 56.297 58.000 -0.056 0.000 1.254 461 F CB -0.598 38.368 39.000 -0.057 0.000 1.040 461 F HN 0.174 nan 8.300 nan 0.000 0.562 462 C N 1.096 120.435 119.300 0.064 0.000 2.745 462 C HA 0.735 5.194 4.460 -0.001 0.000 0.387 462 C C 0.557 175.618 174.990 0.117 0.000 1.312 462 C CA -0.566 58.501 59.018 0.082 0.000 2.204 462 C CB -0.072 27.752 27.740 0.140 0.000 2.686 462 C HN 0.482 nan 8.230 nan 0.000 0.705 463 A N 1.735 124.631 122.820 0.126 0.000 2.566 463 A HA 0.737 5.057 4.320 -0.001 0.000 0.292 463 A C -1.019 176.626 177.584 0.102 0.000 1.112 463 A CA -0.397 51.706 52.037 0.110 0.000 0.707 463 A CB 1.594 20.663 19.000 0.115 0.000 1.302 463 A HN 1.063 nan 8.150 nan 0.000 0.409 464 Q N 0.441 120.289 119.800 0.080 0.000 2.325 464 Q HA 0.563 4.903 4.340 -0.001 0.000 0.270 464 Q C -1.005 175.027 176.000 0.053 0.000 1.020 464 Q CA -0.535 55.312 55.803 0.073 0.000 0.785 464 Q CB 1.575 30.353 28.738 0.067 0.000 1.259 464 Q HN 1.426 nan 8.270 nan 0.000 0.452 465 V N 1.575 121.518 119.914 0.048 0.000 2.713 465 V HA 1.017 5.137 4.120 -0.001 0.000 0.307 465 V C -0.362 175.749 176.094 0.030 0.000 1.052 465 V CA -0.141 62.173 62.300 0.025 0.000 0.967 465 V CB 1.509 33.339 31.823 0.011 0.000 1.019 465 V HN 0.902 nan 8.190 nan 0.000 0.459 466 S N 1.449 117.160 115.700 0.019 0.000 2.638 466 S HA 0.484 4.954 4.470 -0.001 0.000 0.274 466 S C 0.458 175.066 174.600 0.013 0.000 1.157 466 S CA -0.405 57.808 58.200 0.022 0.000 0.826 466 S CB 1.812 65.027 63.200 0.025 0.000 1.139 466 S HN 0.877 nan 8.310 nan 0.000 0.474 467 K N 0.562 120.971 120.400 0.016 0.000 2.173 467 K HA -0.189 4.131 4.320 -0.001 0.000 0.207 467 K C 1.542 178.145 176.600 0.007 0.000 1.046 467 K CA 2.097 58.391 56.287 0.011 0.000 0.929 467 K CB -0.169 32.339 32.500 0.014 0.000 0.720 467 K HN 0.637 nan 8.250 nan 0.000 0.453 468 E N -0.190 120.014 120.200 0.008 0.000 2.031 468 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 468 E C 0.476 177.075 176.600 -0.002 0.000 0.994 468 E CA 0.950 57.353 56.400 0.005 0.000 0.800 468 E CB 0.020 29.725 29.700 0.009 0.000 0.752 468 E HN 0.058 nan 8.360 nan 0.000 0.447 469 V N 3.944 123.856 119.914 -0.003 0.000 2.380 469 V HA 0.101 4.221 4.120 -0.001 0.000 0.268 469 V C -1.859 174.223 176.094 -0.020 0.000 1.008 469 V CA -0.928 61.362 62.300 -0.016 0.000 0.823 469 V CB 1.866 33.679 31.823 -0.016 0.000 1.053 469 V HN 0.048 nan 8.190 nan 0.000 0.446 470 P HA 0.019 nan 4.420 nan 0.000 0.229 470 P C 0.332 177.605 177.300 -0.045 0.000 1.160 470 P CA 0.704 63.791 63.100 -0.022 0.000 0.777 470 P CB 0.763 32.454 31.700 -0.015 0.000 0.814 471 R N -0.383 120.069 120.500 -0.080 0.000 2.808 471 R HA 0.503 4.843 4.340 -0.001 0.000 0.272 471 R C 0.351 176.508 176.300 -0.240 0.000 0.995 471 R CA -0.797 55.213 56.100 -0.151 0.000 0.917 471 R CB 1.537 31.753 30.300 -0.140 0.000 1.217 471 R HN -0.035 nan 8.270 nan 0.000 0.471 472 R N 1.029 121.243 120.500 -0.477 0.000 2.902 472 R HA 0.630 4.970 4.340 -0.001 0.000 0.258 472 R C -0.097 175.665 176.300 -0.895 0.000 1.071 472 R CA -0.787 54.968 56.100 -0.576 0.000 1.024 472 R CB 1.442 31.452 30.300 -0.483 0.000 1.184 472 R HN 0.511 nan 8.270 nan 0.000 0.492 476 V N 1.325 121.169 119.914 -0.117 0.000 3.102 476 V HA 1.149 5.268 4.120 -0.001 0.000 0.312 476 V C 0.367 176.161 176.094 -0.501 0.000 1.135 476 V CA 0.120 62.225 62.300 -0.326 0.000 1.022 476 V CB 1.221 32.939 31.823 -0.175 0.000 1.056 476 V HN 1.636 nan 8.190 nan 0.000 0.436 477 G N 1.206 109.396 108.800 -1.016 0.000 2.337 477 G HA2 0.223 4.182 3.960 -0.001 0.000 0.197 477 G HA3 0.223 4.182 3.960 -0.001 0.000 0.197 477 G C -0.411 174.242 174.900 -0.413 0.000 1.238 477 G CA -0.196 44.503 45.100 -0.668 0.000 1.119 477 G HN 1.517 nan 8.290 nan 0.000 0.514 478 T N 2.875 117.372 114.554 -0.096 0.000 2.815 478 T HA 0.589 4.939 4.350 -0.001 0.000 0.289 478 T C -1.323 173.502 174.700 0.207 0.000 1.000 478 T CA -0.428 61.731 62.100 0.099 0.000 0.958 478 T CB 2.229 71.197 68.868 0.167 0.000 0.944 478 T HN 0.328 nan 8.240 nan 0.000 0.442 479 P HA -0.274 nan 4.420 nan 0.000 0.224 479 P C 0.870 178.108 177.300 -0.103 0.000 1.130 479 P CA 1.784 64.799 63.100 -0.141 0.000 0.976 479 P CB -0.088 31.386 31.700 -0.377 0.000 0.781 480 Y N -3.315 117.117 120.300 0.220 0.000 2.403 480 Y HA -0.143 4.407 4.550 -0.001 0.000 0.291 480 Y C 2.289 178.108 175.900 -0.135 0.000 1.143 480 Y CA 0.772 58.849 58.100 -0.038 0.000 1.257 480 Y CB -0.986 37.248 38.460 -0.377 0.000 0.984 480 Y HN 0.232 nan 8.280 nan 0.000 0.550 481 W N -1.264 120.153 121.300 0.195 0.000 3.177 481 W HA 0.245 4.905 4.660 -0.000 0.000 0.309 481 W C 0.029 176.649 176.519 0.168 0.000 1.224 481 W CA -0.297 57.150 57.345 0.170 0.000 1.718 481 W CB -0.011 29.509 29.460 0.100 0.000 1.078 481 W HN -0.008 nan 8.180 nan 0.000 0.618 482 M N 1.042 120.786 119.600 0.241 0.000 2.248 482 M HA 0.189 4.669 4.480 -0.001 0.000 0.345 482 M C 0.754 176.983 176.300 -0.118 0.000 1.243 482 M CA 0.189 55.510 55.300 0.035 0.000 1.090 482 M CB 0.544 33.103 32.600 -0.067 0.000 1.683 482 M HN -0.230 nan 8.290 nan 0.000 0.450 483 A N 6.028 128.674 122.820 -0.289 0.000 2.445 483 A HA 0.302 4.621 4.320 -0.001 0.000 0.242 483 A C -1.406 175.778 177.584 -0.667 0.000 1.075 483 A CA -1.277 50.328 52.037 -0.720 0.000 0.777 483 A CB -0.326 18.405 19.000 -0.447 0.000 1.013 483 A HN 0.682 nan 8.150 nan 0.000 0.493 484 P HA -0.223 nan 4.420 nan 0.000 0.215 484 P C 1.057 178.161 177.300 -0.327 0.000 1.153 484 P CA 1.684 64.462 63.100 -0.537 0.000 0.853 484 P CB 0.016 31.358 31.700 -0.597 0.000 0.788 485 E N 0.543 120.564 120.200 -0.298 0.000 2.268 485 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 485 E C 2.206 178.746 176.600 -0.100 0.000 0.995 485 E CA 0.700 57.012 56.400 -0.147 0.000 0.836 485 E CB -1.226 28.425 29.700 -0.082 0.000 0.763 485 E HN 0.297 nan 8.360 nan 0.000 0.491 486 L N 0.416 121.498 121.223 -0.236 0.000 2.095 486 L HA 0.023 4.363 4.340 -0.001 0.000 0.204 486 L C 2.593 179.379 176.870 -0.139 0.000 1.080 486 L CA 0.733 55.408 54.840 -0.274 0.000 0.759 486 L CB -0.096 41.589 42.059 -0.623 0.000 0.914 486 L HN -0.016 nan 8.230 nan 0.000 0.439 487 I N -0.606 119.859 120.570 -0.176 0.000 2.286 487 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 487 I C 2.196 178.262 176.117 -0.085 0.000 1.115 487 I CA 1.091 62.314 61.300 -0.128 0.000 1.392 487 I CB -0.277 37.634 38.000 -0.148 0.000 1.065 487 I HN 0.181 nan 8.210 nan 0.000 0.418 488 S N 0.505 116.154 115.700 -0.085 0.000 2.555 488 S HA -0.025 4.445 4.470 -0.001 0.000 0.230 488 S C 0.681 175.270 174.600 -0.018 0.000 0.978 488 S CA 0.204 58.371 58.200 -0.055 0.000 0.934 488 S CB -0.048 63.115 63.200 -0.062 0.000 0.766 488 S HN 0.316 nan 8.310 nan 0.000 0.533 489 R N -0.399 120.108 120.500 0.011 0.000 3.776 489 R HA -0.124 4.216 4.340 -0.001 0.000 0.312 489 R C -0.600 175.728 176.300 0.047 0.000 1.181 489 R CA 0.337 56.464 56.100 0.045 0.000 0.836 489 R CB -2.837 27.471 30.300 0.013 0.000 1.324 489 R HN 0.394 nan 8.270 nan 0.000 0.501 490 L N 0.952 122.214 121.223 0.066 0.000 2.421 490 L HA 0.391 4.731 4.340 -0.001 0.000 0.263 490 L C -1.627 175.273 176.870 0.049 0.000 1.122 490 L CA -2.081 52.784 54.840 0.041 0.000 0.804 490 L CB 0.468 42.544 42.059 0.027 0.000 1.150 490 L HN -0.263 nan 8.230 nan 0.000 0.457 491 P HA 0.055 nan 4.420 nan 0.000 0.266 491 P C -1.560 175.708 177.300 -0.053 0.000 1.215 491 P CA 0.282 63.312 63.100 -0.117 0.000 0.763 491 P CB 0.163 31.812 31.700 -0.085 0.000 0.806 492 Y N 1.761 122.041 120.300 -0.033 0.000 2.633 492 Y HA 0.902 5.451 4.550 -0.001 0.000 0.339 492 Y C 0.261 176.139 175.900 -0.037 0.000 1.045 492 Y CA -1.366 56.710 58.100 -0.040 0.000 1.098 492 Y CB 0.603 39.032 38.460 -0.051 0.000 1.296 492 Y HN 0.443 nan 8.280 nan 0.000 0.494 493 G N -0.645 108.304 108.800 0.248 0.000 3.243 493 G HA2 0.475 4.435 3.960 -0.001 0.000 0.248 493 G HA3 0.475 4.435 3.960 -0.001 0.000 0.248 493 G C -2.451 172.496 174.900 0.078 0.000 1.267 493 G CA -1.916 43.257 45.100 0.121 0.000 0.906 493 G HN 0.378 nan 8.290 nan 0.000 0.592 494 P HA -0.037 nan 4.420 nan 0.000 0.222 494 P C 1.450 178.573 177.300 -0.296 0.000 1.142 494 P CA 0.839 63.678 63.100 -0.434 0.000 0.788 494 P CB 0.296 31.527 31.700 -0.781 0.000 0.767 495 E N -0.463 119.684 120.200 -0.088 0.000 2.265 495 E HA -0.114 4.235 4.350 -0.001 0.000 0.196 495 E C 1.952 178.583 176.600 0.051 0.000 0.996 495 E CA 1.144 57.551 56.400 0.012 0.000 0.832 495 E CB -0.710 29.010 29.700 0.034 0.000 0.756 495 E HN 0.275 nan 8.360 nan 0.000 0.491 496 V N -0.346 119.570 119.914 0.003 0.000 2.490 496 V HA -0.207 3.912 4.120 -0.001 0.000 0.250 496 V C 1.633 177.776 176.094 0.082 0.000 1.061 496 V CA 1.914 64.197 62.300 -0.029 0.000 1.064 496 V CB -0.369 31.313 31.823 -0.235 0.000 0.670 496 V HN -0.068 nan 8.190 nan 0.000 0.461 497 D N 0.579 121.048 120.400 0.116 0.000 2.178 497 D HA -0.042 4.598 4.640 -0.001 0.000 0.202 497 D C 2.165 178.557 176.300 0.153 0.000 0.974 497 D CA 1.284 55.384 54.000 0.166 0.000 0.841 497 D CB -0.059 40.921 40.800 0.300 0.000 0.953 497 D HN 0.432 nan 8.370 nan 0.000 0.478 498 I N 0.264 120.934 120.570 0.167 0.000 2.252 498 I HA -0.194 3.976 4.170 -0.001 0.000 0.245 498 I C 2.337 178.502 176.117 0.081 0.000 1.102 498 I CA 0.667 62.028 61.300 0.102 0.000 1.385 498 I CB -1.060 36.996 38.000 0.094 0.000 1.064 498 I HN 0.264 nan 8.210 nan 0.000 0.414 499 W N 2.071 123.355 121.300 -0.028 0.000 2.381 499 W HA -0.156 4.503 4.660 -0.001 0.000 0.301 499 W C 2.461 178.976 176.519 -0.007 0.000 1.205 499 W CA 1.477 58.799 57.345 -0.038 0.000 1.285 499 W CB -0.350 29.086 29.460 -0.040 0.000 1.133 499 W HN 0.070 nan 8.180 nan 0.000 0.521 500 S N 1.456 117.344 115.700 0.314 0.000 2.368 500 S HA -0.237 4.233 4.470 -0.001 0.000 0.225 500 S C 1.763 176.452 174.600 0.149 0.000 1.030 500 S CA 1.587 59.957 58.200 0.284 0.000 0.999 500 S CB -0.851 62.490 63.200 0.235 0.000 0.844 500 S HN 0.284 nan 8.310 nan 0.000 0.459 501 L N 2.241 123.496 121.223 0.053 0.000 2.042 501 L HA 0.000 4.340 4.340 -0.001 0.000 0.210 501 L C 2.209 179.043 176.870 -0.060 0.000 1.076 501 L CA 2.076 56.918 54.840 0.004 0.000 0.749 501 L CB -1.323 40.728 42.059 -0.013 0.000 0.893 501 L HN 0.288 nan 8.230 nan 0.000 0.432 502 G N 0.036 108.727 108.800 -0.183 0.000 2.440 502 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 502 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 502 G C 1.512 176.234 174.900 -0.297 0.000 1.154 502 G CA 1.008 45.915 45.100 -0.323 0.000 0.767 502 G HN 0.400 nan 8.290 nan 0.000 0.552 503 I N 0.551 120.960 120.570 -0.267 0.000 2.394 503 I HA -0.052 4.117 4.170 -0.001 0.000 0.251 503 I C 2.590 178.669 176.117 -0.064 0.000 1.136 503 I CA 0.948 62.107 61.300 -0.235 0.000 1.425 503 I CB -0.816 37.047 38.000 -0.229 0.000 1.079 503 I HN 0.269 nan 8.210 nan 0.000 0.425 504 M N 0.235 119.904 119.600 0.115 0.000 2.229 504 M HA -0.143 4.336 4.480 -0.001 0.000 0.264 504 M C 2.172 178.497 176.300 0.041 0.000 1.063 504 M CA 1.352 56.754 55.300 0.170 0.000 1.114 504 M CB 0.099 32.776 32.600 0.127 0.000 1.387 504 M HN -0.024 nan 8.290 nan 0.000 0.420 505 V N 0.702 120.606 119.914 -0.017 0.000 2.343 505 V HA -0.293 3.827 4.120 -0.001 0.000 0.247 505 V C 2.217 178.265 176.094 -0.077 0.000 1.051 505 V CA 1.820 64.102 62.300 -0.031 0.000 1.036 505 V CB -0.650 31.142 31.823 -0.050 0.000 0.654 505 V HN 0.509 nan 8.190 nan 0.000 0.451 506 I N -0.264 120.227 120.570 -0.133 0.000 2.361 506 I HA -0.249 3.920 4.170 -0.001 0.000 0.251 506 I C 2.564 178.601 176.117 -0.134 0.000 1.133 506 I CA 1.532 62.735 61.300 -0.161 0.000 1.413 506 I CB -0.378 37.483 38.000 -0.232 0.000 1.073 506 I HN 0.422 nan 8.210 nan 0.000 0.424 507 E N 0.611 120.749 120.200 -0.102 0.000 2.051 507 E HA -0.233 4.116 4.350 -0.001 0.000 0.192 507 E C 2.338 178.910 176.600 -0.047 0.000 0.991 507 E CA 1.377 57.732 56.400 -0.075 0.000 0.799 507 E CB -0.094 29.625 29.700 0.031 0.000 0.748 507 E HN 0.473 nan 8.360 nan 0.000 0.449 508 M N 0.171 119.758 119.600 -0.022 0.000 2.213 508 M HA -0.141 4.338 4.480 -0.001 0.000 0.263 508 M C 2.219 178.505 176.300 -0.023 0.000 1.062 508 M CA 0.963 56.258 55.300 -0.009 0.000 1.105 508 M CB 0.082 32.690 32.600 0.013 0.000 1.385 508 M HN 0.027 nan 8.290 nan 0.000 0.417 509 V N -0.470 119.417 119.914 -0.045 0.000 2.426 509 V HA -0.138 3.982 4.120 -0.001 0.000 0.242 509 V C 1.261 177.320 176.094 -0.059 0.000 1.036 509 V CA 1.503 63.772 62.300 -0.052 0.000 1.044 509 V CB -0.283 31.496 31.823 -0.073 0.000 0.688 509 V HN 0.326 nan 8.190 nan 0.000 0.462 510 D N -0.720 119.632 120.400 -0.079 0.000 2.389 510 D HA 0.248 4.888 4.640 -0.001 0.000 0.206 510 D C 1.757 178.008 176.300 -0.081 0.000 1.055 510 D CA 1.121 55.072 54.000 -0.081 0.000 0.856 510 D CB 1.036 41.773 40.800 -0.104 0.000 0.957 510 D HN 0.458 nan 8.370 nan 0.000 0.509 511 G N 1.364 110.114 108.800 -0.084 0.000 2.213 511 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.236 511 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.236 511 G C 0.152 174.970 174.900 -0.137 0.000 0.991 511 G CA 0.425 45.476 45.100 -0.082 0.000 0.629 511 G HN 0.491 nan 8.290 nan 0.000 0.517 512 E N -0.395 119.684 120.200 -0.202 0.000 2.423 512 E HA 0.655 5.005 4.350 -0.001 0.000 0.280 512 E C -3.309 173.038 176.600 -0.421 0.000 1.030 512 E CA -2.100 54.066 56.400 -0.390 0.000 0.812 512 E CB 2.358 31.852 29.700 -0.344 0.000 1.313 512 E HN 0.162 nan 8.360 nan 0.000 0.456 513 P HA 0.337 nan 4.420 nan 0.000 0.278 513 P C -2.553 174.478 177.300 -0.449 0.000 1.266 513 P CA -1.747 60.983 63.100 -0.617 0.000 0.807 513 P CB -0.043 31.014 31.700 -1.071 0.000 1.094 514 P HA 0.005 nan 4.420 nan 0.000 0.269 514 P C -0.540 176.551 177.300 -0.348 0.000 1.209 514 P CA 0.591 63.359 63.100 -0.554 0.000 0.776 514 P CB -0.424 30.792 31.700 -0.806 0.000 0.876 515 Y N -0.913 119.402 120.300 0.025 0.000 4.236 515 Y HA -0.240 4.309 4.550 -0.001 0.000 0.220 515 Y C 1.229 177.182 175.900 0.088 0.000 1.115 515 Y CA -0.008 58.141 58.100 0.082 0.000 1.811 515 Y CB -3.322 35.221 38.460 0.138 0.000 1.581 515 Y HN 0.311 nan 8.280 nan 0.000 0.643 516 F N 1.505 121.331 119.950 -0.207 0.000 2.307 516 F HA -0.138 4.388 4.527 -0.001 0.000 0.301 516 F C 1.630 177.280 175.800 -0.249 0.000 1.076 516 F CA 1.916 59.588 58.000 -0.547 0.000 1.383 516 F CB -0.083 38.617 39.000 -0.501 0.000 1.055 516 F HN 0.176 nan 8.300 nan 0.000 0.526 517 N N 0.256 118.928 118.700 -0.046 0.000 2.461 517 N HA -0.036 4.704 4.740 -0.001 0.000 0.188 517 N C 0.100 175.604 175.510 -0.010 0.000 1.134 517 N CA 0.404 53.414 53.050 -0.066 0.000 0.878 517 N CB 0.049 38.535 38.487 -0.002 0.000 0.972 517 N HN 0.293 nan 8.380 nan 0.000 0.456 518 E N 0.884 121.131 120.200 0.078 0.000 2.227 518 E HA 0.418 4.768 4.350 -0.001 0.000 0.268 518 E C -2.286 174.398 176.600 0.141 0.000 0.990 518 E CA -2.207 54.257 56.400 0.106 0.000 0.856 518 E CB 0.742 30.522 29.700 0.133 0.000 1.159 518 E HN -0.079 nan 8.360 nan 0.000 0.401 519 P HA 0.001 nan 4.420 nan 0.000 0.267 519 P C -1.702 175.629 177.300 0.052 0.000 1.200 519 P CA -0.722 62.412 63.100 0.057 0.000 0.772 519 P CB 0.201 31.908 31.700 0.012 0.000 0.855 520 P HA -0.172 nan 4.420 nan 0.000 0.216 520 P C 1.287 178.473 177.300 -0.190 0.000 1.153 520 P CA 1.754 64.719 63.100 -0.224 0.000 0.858 520 P CB -0.056 31.542 31.700 -0.170 0.000 0.789 521 L N -1.148 120.013 121.223 -0.102 0.000 2.201 521 L HA -0.094 4.245 4.340 -0.001 0.000 0.212 521 L C 2.803 179.621 176.870 -0.086 0.000 1.105 521 L CA 1.243 56.029 54.840 -0.089 0.000 0.775 521 L CB -0.702 41.321 42.059 -0.060 0.000 0.913 521 L HN -0.036 nan 8.230 nan 0.000 0.440 522 K N 0.579 120.937 120.400 -0.070 0.000 2.062 522 K HA -0.031 4.289 4.320 -0.001 0.000 0.205 522 K C 2.101 178.632 176.600 -0.114 0.000 1.051 522 K CA 1.274 57.515 56.287 -0.078 0.000 0.941 522 K CB -0.210 32.260 32.500 -0.050 0.000 0.719 522 K HN 0.172 nan 8.250 nan 0.000 0.440 523 A N 0.511 123.290 122.820 -0.069 0.000 1.933 523 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 523 A C 2.159 179.698 177.584 -0.076 0.000 1.175 523 A CA 1.859 53.875 52.037 -0.035 0.000 0.628 523 A CB -0.529 18.588 19.000 0.195 0.000 0.814 523 A HN 0.355 nan 8.150 nan 0.000 0.444 524 M N -0.888 118.647 119.600 -0.108 0.000 2.117 524 M HA -0.171 4.309 4.480 -0.001 0.000 0.262 524 M C 2.275 178.515 176.300 -0.100 0.000 1.065 524 M CA 2.069 57.309 55.300 -0.100 0.000 1.114 524 M CB -0.297 32.233 32.600 -0.118 0.000 1.361 524 M HN 0.449 nan 8.290 nan 0.000 0.408 525 K N 0.570 120.903 120.400 -0.112 0.000 2.057 525 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 525 K C 1.853 178.377 176.600 -0.127 0.000 1.049 525 K CA 1.410 57.632 56.287 -0.108 0.000 0.931 525 K CB 0.000 32.440 32.500 -0.100 0.000 0.714 525 K HN 0.279 nan 8.250 nan 0.000 0.440 526 M N 0.443 119.924 119.600 -0.198 0.000 2.175 526 M HA -0.139 4.340 4.480 -0.001 0.000 0.264 526 M C 1.955 178.193 176.300 -0.102 0.000 1.063 526 M CA 1.000 56.139 55.300 -0.268 0.000 1.119 526 M CB -0.066 32.106 32.600 -0.713 0.000 1.377 526 M HN 0.142 nan 8.290 nan 0.000 0.415 527 I N -0.219 120.345 120.570 -0.010 0.000 2.286 527 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 527 I C 2.484 178.578 176.117 -0.038 0.000 1.104 527 I CA 1.401 62.772 61.300 0.118 0.000 1.397 527 I CB -1.033 37.053 38.000 0.144 0.000 1.072 527 I HN 0.372 nan 8.210 nan 0.000 0.417 528 R N 0.782 121.228 120.500 -0.091 0.000 2.075 528 R HA -0.167 4.172 4.340 -0.001 0.000 0.232 528 R C 1.409 177.655 176.300 -0.090 0.000 1.126 528 R CA 1.790 57.816 56.100 -0.123 0.000 0.963 528 R CB 0.128 30.361 30.300 -0.111 0.000 0.858 528 R HN 0.319 nan 8.270 nan 0.000 0.435 529 D N -0.858 119.503 120.400 -0.066 0.000 2.380 529 D HA 0.050 4.690 4.640 -0.001 0.000 0.212 529 D C -0.070 176.216 176.300 -0.023 0.000 1.021 529 D CA 0.254 54.226 54.000 -0.047 0.000 0.884 529 D CB 0.074 40.844 40.800 -0.051 0.000 1.001 529 D HN 0.137 nan 8.370 nan 0.000 0.506 530 N N 0.106 118.801 118.700 -0.007 0.000 2.447 530 N HA 0.323 5.062 4.740 -0.001 0.000 0.271 530 N C 0.037 175.592 175.510 0.075 0.000 1.226 530 N CA -0.519 52.548 53.050 0.028 0.000 0.980 530 N CB 1.245 39.748 38.487 0.027 0.000 1.206 530 N HN -0.115 nan 8.380 nan 0.000 0.558 531 L N 1.050 122.323 121.223 0.083 0.000 2.482 531 L HA 0.177 4.516 4.340 -0.001 0.000 0.273 531 L C -1.785 175.182 176.870 0.161 0.000 1.228 531 L CA -1.244 53.656 54.840 0.101 0.000 0.827 531 L CB -0.124 41.978 42.059 0.072 0.000 1.099 531 L HN 0.348 nan 8.230 nan 0.000 0.494 532 P HA -0.012 nan 4.420 nan 0.000 0.263 532 P C -2.323 175.037 177.300 0.100 0.000 1.175 532 P CA -0.571 62.654 63.100 0.209 0.000 0.761 532 P CB -0.238 31.527 31.700 0.109 0.000 0.794 533 P HA 0.118 nan 4.420 nan 0.000 0.269 533 P C -0.432 176.784 177.300 -0.141 0.000 1.209 533 P CA 0.216 63.274 63.100 -0.070 0.000 0.776 533 P CB 1.019 32.586 31.700 -0.222 0.000 0.876 534 R N 1.057 121.474 120.500 -0.139 0.000 2.828 534 R HA 0.574 4.913 4.340 -0.001 0.000 0.264 534 R C -0.032 176.180 176.300 -0.147 0.000 1.022 534 R CA -1.258 54.767 56.100 -0.125 0.000 1.021 534 R CB 0.987 31.245 30.300 -0.069 0.000 1.163 534 R HN 0.406 nan 8.270 nan 0.000 0.494 535 L N 2.028 123.175 121.223 -0.127 0.000 2.397 535 L HA 0.144 4.484 4.340 -0.001 0.000 0.271 535 L C 1.394 178.213 176.870 -0.086 0.000 1.148 535 L CA 0.115 54.884 54.840 -0.118 0.000 0.825 535 L CB 0.714 42.710 42.059 -0.104 0.000 1.117 535 L HN 0.563 nan 8.230 nan 0.000 0.456 536 K N 1.198 121.549 120.400 -0.083 0.000 2.044 536 K HA 0.011 4.330 4.320 -0.001 0.000 0.204 536 K C 0.340 176.918 176.600 -0.036 0.000 1.049 536 K CA 0.859 57.112 56.287 -0.056 0.000 0.945 536 K CB 0.081 32.547 32.500 -0.057 0.000 0.724 536 K HN 0.530 nan 8.250 nan 0.000 0.440 537 N N 2.333 121.009 118.700 -0.040 0.000 3.331 537 N HA -0.007 4.733 4.740 -0.001 0.000 0.303 537 N C 0.796 176.297 175.510 -0.016 0.000 1.326 537 N CA 0.066 53.104 53.050 -0.020 0.000 1.207 537 N CB 0.765 39.235 38.487 -0.028 0.000 1.477 537 N HN 0.054 nan 8.380 nan 0.000 0.541 538 L N 0.620 121.841 121.223 -0.003 0.000 2.079 538 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 538 L C 1.859 178.756 176.870 0.044 0.000 1.081 538 L CA 2.002 56.844 54.840 0.003 0.000 0.752 538 L CB -0.480 41.584 42.059 0.008 0.000 0.896 538 L HN 0.384 nan 8.230 nan 0.000 0.433 539 H N -0.983 118.068 119.070 -0.031 0.000 2.548 539 H HA 0.091 4.646 4.556 -0.001 0.000 0.265 539 H C 1.838 177.154 175.328 -0.019 0.000 0.969 539 H CA 0.732 56.766 56.048 -0.022 0.000 1.155 539 H CB 0.135 29.887 29.762 -0.017 0.000 1.394 539 H HN 0.284 nan 8.280 nan 0.000 0.570 540 K N 0.308 120.673 120.400 -0.059 0.000 2.486 540 K HA 0.030 4.349 4.320 -0.001 0.000 0.194 540 K C 0.016 176.549 176.600 -0.112 0.000 1.033 540 K CA 0.550 56.782 56.287 -0.091 0.000 1.004 540 K CB 0.376 32.851 32.500 -0.041 0.000 0.798 540 K HN 0.201 nan 8.250 nan 0.000 0.495 541 V N -1.405 118.436 119.914 -0.121 0.000 2.769 541 V HA 0.400 4.519 4.120 -0.001 0.000 0.312 541 V C 0.064 176.095 176.094 -0.106 0.000 1.058 541 V CA -1.141 61.099 62.300 -0.101 0.000 0.952 541 V CB 1.739 33.501 31.823 -0.102 0.000 1.019 541 V HN 0.110 nan 8.190 nan 0.000 0.445 542 S N 2.434 118.100 115.700 -0.057 0.000 2.603 542 S HA 0.434 4.903 4.470 -0.001 0.000 0.268 542 S C -1.741 172.853 174.600 -0.010 0.000 1.317 542 S CA -0.702 57.482 58.200 -0.026 0.000 1.012 542 S CB 0.812 64.033 63.200 0.035 0.000 0.926 542 S HN 0.704 nan 8.310 nan 0.000 0.539 543 P HA -0.063 nan 4.420 nan 0.000 0.219 543 P C 1.633 178.972 177.300 0.066 0.000 1.146 543 P CA 1.100 64.218 63.100 0.030 0.000 0.808 543 P CB -0.034 31.688 31.700 0.036 0.000 0.779 544 S N -1.082 114.680 115.700 0.104 0.000 2.368 544 S HA -0.101 4.368 4.470 -0.001 0.000 0.224 544 S C 1.711 176.407 174.600 0.159 0.000 1.029 544 S CA 0.762 59.090 58.200 0.213 0.000 0.988 544 S CB -0.899 62.469 63.200 0.281 0.000 0.838 544 S HN 0.050 nan 8.310 nan 0.000 0.462 545 L N 0.643 121.818 121.223 -0.080 0.000 2.179 545 L HA 0.025 4.365 4.340 -0.001 0.000 0.208 545 L C 2.225 178.945 176.870 -0.250 0.000 1.096 545 L CA 1.180 55.700 54.840 -0.533 0.000 0.779 545 L CB -0.302 41.415 42.059 -0.570 0.000 0.922 545 L HN 0.249 nan 8.230 nan 0.000 0.443 546 K N -0.286 120.046 120.400 -0.113 0.000 2.025 546 K HA -0.095 4.225 4.320 -0.001 0.000 0.207 546 K C 1.990 178.561 176.600 -0.048 0.000 1.049 546 K CA 1.313 57.553 56.287 -0.080 0.000 0.933 546 K CB -0.592 31.886 32.500 -0.037 0.000 0.714 546 K HN 0.460 nan 8.250 nan 0.000 0.438 547 G N 1.003 109.825 108.800 0.037 0.000 2.422 547 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.218 547 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.218 547 G C 1.334 176.278 174.900 0.074 0.000 1.146 547 G CA 0.418 45.585 45.100 0.112 0.000 0.769 547 G HN 0.192 nan 8.290 nan 0.000 0.547 548 F N 0.962 120.761 119.950 -0.250 0.000 2.051 548 F HA -0.000 4.526 4.527 -0.001 0.000 0.296 548 F C 2.314 177.886 175.800 -0.381 0.000 1.122 548 F CA 1.263 58.875 58.000 -0.646 0.000 1.201 548 F CB -0.552 38.012 39.000 -0.727 0.000 0.978 548 F HN 0.098 nan 8.300 nan 0.000 0.472 549 L N 0.682 121.699 121.223 -0.344 0.000 2.127 549 L HA -0.214 4.126 4.340 -0.001 0.000 0.211 549 L C 1.786 178.461 176.870 -0.325 0.000 1.089 549 L CA 1.918 56.531 54.840 -0.377 0.000 0.757 549 L CB -1.047 40.855 42.059 -0.261 0.000 0.899 549 L HN 0.126 nan 8.230 nan 0.000 0.434 550 D N -0.920 119.348 120.400 -0.220 0.000 2.312 550 D HA -0.084 4.556 4.640 -0.001 0.000 0.211 550 D C 1.857 178.070 176.300 -0.144 0.000 0.964 550 D CA 0.462 54.373 54.000 -0.149 0.000 0.877 550 D CB 0.057 40.816 40.800 -0.069 0.000 0.924 550 D HN 0.300 nan 8.370 nan 0.000 0.515 551 R N -0.035 120.339 120.500 -0.209 0.000 2.280 551 R HA 0.193 4.533 4.340 -0.001 0.000 0.195 551 R C 2.102 178.276 176.300 -0.209 0.000 0.935 551 R CA 0.041 56.041 56.100 -0.167 0.000 1.033 551 R CB 0.071 30.282 30.300 -0.148 0.000 0.964 551 R HN 0.289 nan 8.270 nan 0.000 0.489 552 L N -0.253 120.775 121.223 -0.324 0.000 2.269 552 L HA 0.173 4.513 4.340 -0.001 0.000 0.200 552 L C 1.058 177.773 176.870 -0.260 0.000 1.069 552 L CA 0.382 55.039 54.840 -0.305 0.000 0.804 552 L CB -0.162 41.628 42.059 -0.449 0.000 0.987 552 L HN -0.071 nan 8.230 nan 0.000 0.468 553 L N 2.283 123.268 121.223 -0.396 0.000 2.583 553 L HA 0.187 4.526 4.340 -0.001 0.000 0.239 553 L C -0.834 175.985 176.870 -0.084 0.000 1.347 553 L CA -0.315 54.167 54.840 -0.597 0.000 1.246 553 L CB -0.165 41.444 42.059 -0.749 0.000 1.496 553 L HN -0.023 nan 8.230 nan 0.000 0.413 554 V N 1.023 121.061 119.914 0.207 0.000 2.417 554 V HA 0.266 4.385 4.120 -0.001 0.000 0.291 554 V C 1.126 177.446 176.094 0.377 0.000 1.024 554 V CA -0.599 61.846 62.300 0.241 0.000 0.861 554 V CB 1.849 33.741 31.823 0.115 0.000 0.985 554 V HN 0.545 nan 8.190 nan 0.000 0.436 555 R N 1.346 122.011 120.500 0.275 0.000 2.073 555 R HA -0.075 4.265 4.340 -0.001 0.000 0.234 555 R C 0.758 177.061 176.300 0.004 0.000 1.134 555 R CA 1.105 57.245 56.100 0.066 0.000 0.952 555 R CB 0.043 30.360 30.300 0.028 0.000 0.850 555 R HN 0.717 nan 8.270 nan 0.000 0.433 556 D N 1.465 121.887 120.400 0.037 0.000 2.359 556 D HA 0.020 4.659 4.640 -0.001 0.000 0.250 556 D C -1.486 174.835 176.300 0.035 0.000 1.264 556 D CA -2.177 51.835 54.000 0.020 0.000 0.911 556 D CB 1.196 42.010 40.800 0.024 0.000 1.056 556 D HN 0.012 nan 8.370 nan 0.000 0.499 557 P HA -0.189 nan 4.420 nan 0.000 0.218 557 P C 0.990 178.313 177.300 0.038 0.000 1.146 557 P CA 0.827 63.949 63.100 0.037 0.000 0.813 557 P CB 0.239 31.952 31.700 0.021 0.000 0.778 558 A N -0.183 122.655 122.820 0.029 0.000 2.015 558 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 558 A C 2.155 179.758 177.584 0.032 0.000 1.163 558 A CA 1.256 53.309 52.037 0.028 0.000 0.646 558 A CB -0.713 18.300 19.000 0.021 0.000 0.806 558 A HN 0.116 nan 8.150 nan 0.000 0.448 559 Q N -0.897 118.924 119.800 0.036 0.000 2.282 559 Q HA 0.135 4.475 4.340 -0.001 0.000 0.206 559 Q C 0.670 176.695 176.000 0.041 0.000 0.878 559 Q CA 0.036 55.861 55.803 0.037 0.000 0.944 559 Q CB 0.148 28.907 28.738 0.035 0.000 1.100 559 Q HN 0.670 nan 8.270 nan 0.000 0.509 560 R N 0.620 121.150 120.500 0.050 0.000 2.441 560 R HA 0.439 4.779 4.340 -0.001 0.000 0.284 560 R C -0.457 175.866 176.300 0.039 0.000 1.070 560 R CA -0.023 56.107 56.100 0.050 0.000 1.047 560 R CB 0.704 31.055 30.300 0.084 0.000 1.016 560 R HN 0.013 nan 8.270 nan 0.000 0.477 561 A N 2.549 125.380 122.820 0.018 0.000 2.407 561 A HA 0.205 4.524 4.320 -0.001 0.000 0.248 561 A C 0.273 177.886 177.584 0.048 0.000 1.082 561 A CA -0.094 51.960 52.037 0.029 0.000 0.785 561 A CB 0.343 19.348 19.000 0.009 0.000 1.020 561 A HN 0.870 nan 8.150 nan 0.000 0.489 562 T N -1.102 113.495 114.554 0.072 0.000 2.847 562 T HA 0.542 4.891 4.350 -0.001 0.000 0.279 562 T C 1.296 176.064 174.700 0.114 0.000 0.984 562 T CA -0.050 62.113 62.100 0.104 0.000 0.988 562 T CB 1.172 70.102 68.868 0.104 0.000 1.040 562 T HN 1.161 nan 8.240 nan 0.000 0.528 563 A N 0.922 123.832 122.820 0.151 0.000 1.873 563 A HA 0.230 4.549 4.320 -0.001 0.000 0.215 563 A C 2.682 180.327 177.584 0.102 0.000 1.186 563 A CA 1.754 53.856 52.037 0.108 0.000 0.616 563 A CB -1.618 17.414 19.000 0.053 0.000 0.823 563 A HN 1.274 nan 8.150 nan 0.000 0.442 564 A N 0.074 122.956 122.820 0.103 0.000 1.917 564 A HA -0.240 4.079 4.320 -0.001 0.000 0.219 564 A C 1.913 179.556 177.584 0.098 0.000 1.182 564 A CA 1.875 53.967 52.037 0.093 0.000 0.633 564 A CB -0.618 18.435 19.000 0.088 0.000 0.819 564 A HN 0.680 nan 8.150 nan 0.000 0.448 565 E N -0.193 120.068 120.200 0.102 0.000 2.047 565 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 565 E C 1.902 178.592 176.600 0.149 0.000 0.987 565 E CA 1.101 57.566 56.400 0.108 0.000 0.799 565 E CB -0.344 29.414 29.700 0.097 0.000 0.752 565 E HN 0.625 nan 8.360 nan 0.000 0.449 566 L N 0.971 122.293 121.223 0.165 0.000 2.187 566 L HA -0.183 4.156 4.340 -0.001 0.000 0.213 566 L C 2.351 179.393 176.870 0.286 0.000 1.100 566 L CA 0.658 55.651 54.840 0.256 0.000 0.765 566 L CB -0.332 41.851 42.059 0.207 0.000 0.904 566 L HN 0.173 nan 8.230 nan 0.000 0.437 567 L N -0.398 120.935 121.223 0.184 0.000 2.265 567 L HA -0.193 4.146 4.340 -0.001 0.000 0.215 567 L C 2.133 179.079 176.870 0.126 0.000 1.117 567 L CA 1.213 56.136 54.840 0.139 0.000 0.782 567 L CB -0.286 41.831 42.059 0.097 0.000 0.914 567 L HN 0.251 nan 8.230 nan 0.000 0.441 568 K N -1.830 118.654 120.400 0.140 0.000 2.404 568 K HA 0.012 4.331 4.320 -0.001 0.000 0.194 568 K C 0.608 177.284 176.600 0.127 0.000 1.023 568 K CA -0.173 56.176 56.287 0.104 0.000 1.094 568 K CB 0.057 32.606 32.500 0.080 0.000 0.841 568 K HN 0.168 nan 8.250 nan 0.000 0.523 569 H N 1.743 120.891 119.070 0.130 0.000 2.886 569 H HA 0.021 4.576 4.556 -0.001 0.000 0.329 569 H C -1.925 173.465 175.328 0.104 0.000 1.044 569 H CA -1.470 54.679 56.048 0.168 0.000 1.456 569 H CB 1.376 31.349 29.762 0.350 0.000 1.464 569 H HN -0.136 nan 8.280 nan 0.000 0.573 570 P HA -0.245 nan 4.420 nan 0.000 0.218 570 P C 1.452 178.827 177.300 0.124 0.000 1.154 570 P CA 1.289 64.374 63.100 -0.025 0.000 0.872 570 P CB -0.182 31.440 31.700 -0.130 0.000 0.790 571 F N 0.226 120.314 119.950 0.230 0.000 2.120 571 F HA -0.187 4.339 4.527 -0.001 0.000 0.300 571 F C 1.811 177.508 175.800 -0.170 0.000 1.095 571 F CA 1.442 59.431 58.000 -0.018 0.000 1.249 571 F CB -0.970 37.897 39.000 -0.223 0.000 0.995 571 F HN -0.212 nan 8.300 nan 0.000 0.480 572 L N -0.085 120.942 121.223 -0.326 0.000 2.450 572 L HA -0.130 4.209 4.340 -0.001 0.000 0.224 572 L C 2.541 179.233 176.870 -0.296 0.000 1.149 572 L CA 0.735 55.334 54.840 -0.402 0.000 0.816 572 L CB -1.243 40.714 42.059 -0.171 0.000 0.932 572 L HN 0.267 nan 8.230 nan 0.000 0.449 573 A N 0.260 122.953 122.820 -0.213 0.000 2.119 573 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 573 A C 2.131 179.598 177.584 -0.195 0.000 1.153 573 A CA 0.986 52.931 52.037 -0.152 0.000 0.692 573 A CB -0.194 18.751 19.000 -0.092 0.000 0.799 573 A HN 0.359 nan 8.150 nan 0.000 0.458 574 K N 0.201 120.411 120.400 -0.315 0.000 2.444 574 K HA 0.289 4.608 4.320 -0.001 0.000 0.193 574 K C 0.604 177.017 176.600 -0.312 0.000 1.024 574 K CA 0.271 56.374 56.287 -0.307 0.000 1.077 574 K CB -0.010 32.260 32.500 -0.384 0.000 0.833 574 K HN 0.390 nan 8.250 nan 0.000 0.517 575 A N 2.014 124.637 122.820 -0.329 0.000 2.545 575 A HA 0.259 4.578 4.320 -0.001 0.000 0.253 575 A C 0.749 178.239 177.584 -0.157 0.000 1.074 575 A CA 0.186 52.072 52.037 -0.251 0.000 0.760 575 A CB -0.052 18.819 19.000 -0.215 0.000 1.005 575 A HN 0.317 nan 8.150 nan 0.000 0.506 576 G N 2.631 111.353 108.800 -0.130 0.000 2.588 576 G HA2 0.574 4.533 3.960 -0.001 0.000 0.281 576 G HA3 0.574 4.533 3.960 -0.001 0.000 0.281 576 G C -2.159 172.696 174.900 -0.074 0.000 1.236 576 G CA -1.090 43.956 45.100 -0.090 0.000 0.969 576 G HN 0.652 nan 8.290 nan 0.000 0.504 577 P HA 0.281 nan 4.420 nan 0.000 0.279 577 P C -2.220 175.050 177.300 -0.049 0.000 1.276 577 P CA -1.403 61.667 63.100 -0.050 0.000 0.801 577 P CB 1.659 33.334 31.700 -0.043 0.000 1.127 578 P HA -0.193 nan 4.420 nan 0.000 0.216 578 P C 1.560 178.831 177.300 -0.049 0.000 1.153 578 P CA 2.342 65.410 63.100 -0.053 0.000 0.858 578 P CB -0.546 31.117 31.700 -0.061 0.000 0.789 579 A N 0.016 122.811 122.820 -0.042 0.000 1.978 579 A HA -0.209 4.111 4.320 -0.001 0.000 0.220 579 A C 2.304 179.871 177.584 -0.029 0.000 1.170 579 A CA 2.213 54.231 52.037 -0.032 0.000 0.636 579 A CB -1.633 17.352 19.000 -0.025 0.000 0.810 579 A HN 0.362 nan 8.150 nan 0.000 0.448 580 S N -0.504 115.176 115.700 -0.033 0.000 2.474 580 S HA -0.053 4.417 4.470 -0.001 0.000 0.235 580 S C 1.606 176.188 174.600 -0.029 0.000 0.997 580 S CA 1.170 59.351 58.200 -0.032 0.000 0.949 580 S CB -0.360 62.816 63.200 -0.040 0.000 0.766 580 S HN 0.370 nan 8.310 nan 0.000 0.517 581 I N 1.432 121.983 120.570 -0.032 0.000 2.703 581 I HA 0.035 4.205 4.170 -0.001 0.000 0.259 581 I C 2.393 178.495 176.117 -0.025 0.000 1.151 581 I CA 0.295 61.578 61.300 -0.030 0.000 1.470 581 I CB -1.321 36.657 38.000 -0.037 0.000 1.112 581 I HN 0.190 nan 8.210 nan 0.000 0.437 582 V N 2.652 122.551 119.914 -0.025 0.000 2.250 582 V HA -0.232 3.887 4.120 -0.001 0.000 0.253 582 V C -0.138 175.951 176.094 -0.009 0.000 1.065 582 V CA 2.385 64.676 62.300 -0.016 0.000 1.039 582 V CB -2.196 29.622 31.823 -0.008 0.000 0.647 582 V HN 0.255 nan 8.190 nan 0.000 0.446 583 P HA -0.151 nan 4.420 nan 0.000 0.220 583 P C 1.762 179.060 177.300 -0.003 0.000 1.144 583 P CA 1.357 64.454 63.100 -0.004 0.000 0.800 583 P CB -0.110 31.587 31.700 -0.005 0.000 0.772 584 L N -2.756 118.463 121.223 -0.006 0.000 2.156 584 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 584 L C 1.456 178.322 176.870 -0.007 0.000 1.095 584 L CA 0.466 55.304 54.840 -0.004 0.000 0.770 584 L CB -0.746 41.310 42.059 -0.006 0.000 0.914 584 L HN 0.051 nan 8.230 nan 0.000 0.439 585 M N -0.241 119.351 119.600 -0.013 0.000 2.246 585 M HA -0.106 4.373 4.480 -0.001 0.000 0.327 585 M C 1.622 177.909 176.300 -0.022 0.000 1.090 585 M CA 0.484 55.772 55.300 -0.020 0.000 1.087 585 M CB 0.473 33.064 32.600 -0.016 0.000 1.587 585 M HN 0.099 nan 8.290 nan 0.000 0.444 586 R N 1.481 121.958 120.500 -0.038 0.000 2.097 586 R HA -0.244 4.096 4.340 -0.001 0.000 0.236 586 R C 1.772 178.057 176.300 -0.025 0.000 1.135 586 R CA 2.236 58.306 56.100 -0.049 0.000 0.934 586 R CB -0.186 30.067 30.300 -0.079 0.000 0.846 586 R HN 0.679 nan 8.270 nan 0.000 0.431 587 Q N 0.366 120.157 119.800 -0.015 0.000 2.561 587 Q HA -0.063 4.277 4.340 -0.001 0.000 0.217 587 Q C 0.197 176.197 176.000 -0.000 0.000 0.980 587 Q CA 1.282 57.082 55.803 -0.004 0.000 0.927 587 Q CB 0.074 28.815 28.738 0.005 0.000 0.980 587 Q HN 0.423 nan 8.270 nan 0.000 0.525 588 N N -0.958 117.741 118.700 -0.002 0.000 2.171 588 N HA 0.115 4.854 4.740 -0.001 0.000 0.212 588 N C -0.357 175.154 175.510 0.001 0.000 1.184 588 N CA -0.008 53.043 53.050 0.001 0.000 0.888 588 N CB 0.610 39.099 38.487 0.002 0.000 1.038 588 N HN 0.114 nan 8.380 nan 0.000 0.517 589 R N 0.662 121.162 120.500 -0.000 0.000 2.583 589 R HA 0.664 5.003 4.340 -0.001 0.000 0.268 589 R C 0.479 176.784 176.300 0.008 0.000 1.101 589 R CA 0.421 56.525 56.100 0.005 0.000 1.180 589 R CB 0.492 30.797 30.300 0.008 0.000 1.128 589 R HN 0.137 nan 8.270 nan 0.000 0.568 590 T N 0.000 114.562 114.554 0.013 0.000 3.816 590 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 590 T CA 0.000 nan 62.100 nan 0.000 1.349 590 T CB 0.000 nan 68.868 nan 0.000 0.612 590 T HN 0.000 nan 8.240 nan 0.000 0.658