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 2cdz_1_A DATA FIRST_RESID 299 DATA SEQUENCE VSHEQFRAAL QLVVDPGDPR SYLDNFIKIG EGSTGIVCIA TVRXXGKLVA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 299 V C 0.000 176.123 176.094 0.048 0.000 1.182 299 V CA 0.000 62.318 62.300 0.029 0.000 1.235 299 V CB 0.000 31.848 31.823 0.042 0.000 1.184 300 S N 2.008 117.743 115.700 0.059 0.000 2.584 300 S HA 0.159 4.629 4.470 -0.000 0.000 0.270 300 S C 1.222 175.902 174.600 0.132 0.000 1.346 300 S CA 0.454 58.705 58.200 0.084 0.000 1.018 300 S CB 0.483 63.724 63.200 0.069 0.000 0.899 300 S HN 1.072 nan 8.310 nan 0.000 0.542 301 H N 2.497 121.610 119.070 0.072 0.000 2.353 301 H HA -0.069 4.486 4.556 -0.000 0.000 0.300 301 H C 1.427 176.841 175.328 0.143 0.000 1.090 301 H CA 2.391 58.507 56.048 0.113 0.000 1.327 301 H CB -0.062 29.742 29.762 0.070 0.000 1.383 301 H HN 0.732 nan 8.280 nan 0.000 0.508 302 E N 0.629 120.848 120.200 0.031 0.000 2.077 302 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 302 E C 2.483 179.051 176.600 -0.053 0.000 0.989 302 E CA 1.352 57.733 56.400 -0.032 0.000 0.800 302 E CB -0.213 29.526 29.700 0.066 0.000 0.746 302 E HN 0.579 nan 8.360 nan 0.000 0.452 303 Q N -0.652 119.147 119.800 -0.001 0.000 2.123 303 Q HA -0.137 4.203 4.340 -0.000 0.000 0.199 303 Q C 1.873 177.864 176.000 -0.015 0.000 0.966 303 Q CA 1.155 56.955 55.803 -0.004 0.000 0.845 303 Q CB -0.189 28.560 28.738 0.018 0.000 0.907 303 Q HN 0.355 nan 8.270 nan 0.000 0.439 304 F N 0.848 120.735 119.950 -0.105 0.000 2.113 304 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 304 F C 2.366 178.108 175.800 -0.096 0.000 1.103 304 F CA 1.673 59.613 58.000 -0.101 0.000 1.248 304 F CB -0.173 38.784 39.000 -0.071 0.000 0.999 304 F HN -0.031 nan 8.300 nan 0.000 0.475 305 R N 0.458 120.866 120.500 -0.152 0.000 2.096 305 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 305 R C 2.300 178.493 176.300 -0.179 0.000 1.127 305 R CA 1.221 57.199 56.100 -0.204 0.000 0.968 305 R CB -0.627 29.515 30.300 -0.263 0.000 0.861 305 R HN 0.416 nan 8.270 nan 0.000 0.440 306 A N 0.828 123.562 122.820 -0.143 0.000 1.877 306 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 306 A C 2.372 179.896 177.584 -0.100 0.000 1.186 306 A CA 1.762 53.742 52.037 -0.096 0.000 0.620 306 A CB -0.816 18.146 19.000 -0.065 0.000 0.822 306 A HN 0.526 nan 8.150 nan 0.000 0.443 307 A N -0.840 121.889 122.820 -0.151 0.000 1.902 307 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 307 A C 2.095 179.676 177.584 -0.004 0.000 1.181 307 A CA 1.798 53.767 52.037 -0.114 0.000 0.623 307 A CB -0.594 18.252 19.000 -0.257 0.000 0.818 307 A HN 0.513 nan 8.150 nan 0.000 0.443 308 L N -0.210 120.934 121.223 -0.132 0.000 2.141 308 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 308 L C 2.496 179.338 176.870 -0.046 0.000 1.094 308 L CA 2.270 57.079 54.840 -0.051 0.000 0.763 308 L CB -0.771 41.174 42.059 -0.189 0.000 0.908 308 L HN 0.616 nan 8.230 nan 0.000 0.437 309 Q N -1.016 118.748 119.800 -0.059 0.000 2.226 309 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 309 Q C 2.196 178.177 176.000 -0.032 0.000 0.975 309 Q CA 1.204 56.983 55.803 -0.040 0.000 0.866 309 Q CB -0.045 28.670 28.738 -0.038 0.000 0.915 309 Q HN 0.538 nan 8.270 nan 0.000 0.440 310 L N -0.471 120.740 121.223 -0.020 0.000 2.201 310 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 310 L C 2.076 178.929 176.870 -0.029 0.000 1.105 310 L CA 0.592 55.424 54.840 -0.013 0.000 0.775 310 L CB -0.052 42.013 42.059 0.011 0.000 0.913 310 L HN 0.156 nan 8.230 nan 0.000 0.440 311 V N -0.885 119.000 119.914 -0.047 0.000 2.575 311 V HA -0.018 4.102 4.120 -0.000 0.000 0.242 311 V C 1.162 177.183 176.094 -0.121 0.000 1.045 311 V CA 0.518 62.755 62.300 -0.106 0.000 1.065 311 V CB 0.396 32.094 31.823 -0.210 0.000 0.717 311 V HN 0.248 nan 8.190 nan 0.000 0.467 312 V N -1.242 118.606 119.914 -0.110 0.000 3.083 312 V HA 0.338 4.458 4.120 -0.000 0.000 0.306 312 V C -0.096 175.907 176.094 -0.152 0.000 1.077 312 V CA -0.926 61.290 62.300 -0.140 0.000 1.073 312 V CB 0.544 32.304 31.823 -0.106 0.000 1.081 312 V HN 0.284 nan 8.190 nan 0.000 0.474 313 D N 3.080 123.320 120.400 -0.267 0.000 2.425 313 D HA 0.289 4.929 4.640 -0.000 0.000 0.247 313 D C -2.357 173.893 176.300 -0.084 0.000 1.147 313 D CA -0.433 53.425 54.000 -0.237 0.000 0.879 313 D CB 1.122 41.646 40.800 -0.460 0.000 1.179 313 D HN 0.561 nan 8.370 nan 0.000 0.456 314 P HA 0.304 nan 4.420 nan 0.000 0.272 314 P C 0.305 177.709 177.300 0.174 0.000 1.230 314 P CA -0.033 63.110 63.100 0.071 0.000 0.788 314 P CB 0.707 32.429 31.700 0.036 0.000 0.949 315 G N 0.334 109.209 108.800 0.125 0.000 2.592 315 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.684 315 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.684 315 G C -1.661 173.245 174.900 0.011 0.000 1.291 315 G CA -0.671 44.477 45.100 0.080 0.000 0.891 315 G HN 0.619 nan 8.290 nan 0.000 0.544 316 D N 0.629 120.965 120.400 -0.107 0.000 2.414 316 D HA 0.567 5.206 4.640 -0.000 0.000 0.232 316 D C -0.868 175.239 176.300 -0.323 0.000 1.070 316 D CA -1.949 51.913 54.000 -0.229 0.000 0.839 316 D CB 1.784 42.488 40.800 -0.160 0.000 1.079 316 D HN 0.122 nan 8.370 nan 0.000 0.521 317 P HA 0.077 nan 4.420 nan 0.000 0.245 317 P C 0.778 178.021 177.300 -0.094 0.000 1.212 317 P CA 0.099 62.893 63.100 -0.511 0.000 0.774 317 P CB 0.419 31.602 31.700 -0.863 0.000 0.999 318 R N -0.130 120.328 120.500 -0.071 0.000 2.236 318 R HA 0.040 4.380 4.340 -0.000 0.000 0.208 318 R C 2.671 179.005 176.300 0.056 0.000 1.036 318 R CA 1.142 57.296 56.100 0.091 0.000 1.001 318 R CB -0.772 29.537 30.300 0.015 0.000 0.896 318 R HN 0.233 nan 8.270 nan 0.000 0.464 319 S N 0.858 116.549 115.700 -0.016 0.000 2.351 319 S HA -0.238 4.232 4.470 -0.000 0.000 0.220 319 S C 2.333 176.937 174.600 0.007 0.000 1.035 319 S CA 1.784 59.978 58.200 -0.010 0.000 1.031 319 S CB -0.971 62.209 63.200 -0.035 0.000 0.928 319 S HN 0.526 nan 8.310 nan 0.000 0.433 320 Y N 0.246 120.542 120.300 -0.008 0.000 2.561 320 Y HA 0.630 5.180 4.550 -0.000 0.000 0.291 320 Y C 0.956 176.864 175.900 0.014 0.000 1.141 320 Y CA 0.232 58.333 58.100 0.001 0.000 1.303 320 Y CB -0.507 37.950 38.460 -0.005 0.000 1.015 320 Y HN 0.391 nan 8.280 nan 0.000 0.547 321 L N 1.066 122.324 121.223 0.059 0.000 2.370 321 L HA 0.634 4.974 4.340 -0.000 0.000 0.266 321 L C -1.461 175.452 176.870 0.072 0.000 1.002 321 L CA -1.208 53.645 54.840 0.021 0.000 0.818 321 L CB 2.569 44.678 42.059 0.082 0.000 1.325 321 L HN 0.560 nan 8.230 nan 0.000 0.418 322 D N -1.073 119.247 120.400 -0.133 0.000 2.665 322 D HA 0.310 4.950 4.640 -0.000 0.000 0.287 322 D C -0.819 175.352 176.300 -0.216 0.000 1.266 322 D CA -0.761 53.223 54.000 -0.026 0.000 0.830 322 D CB 0.696 41.516 40.800 0.033 0.000 1.356 322 D HN 0.396 nan 8.370 nan 0.000 0.437 323 N N -1.471 117.206 118.700 -0.038 0.000 2.756 323 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 323 N C -1.367 174.062 175.510 -0.136 0.000 1.062 323 N CA 0.197 53.206 53.050 -0.068 0.000 0.696 323 N CB -1.414 37.007 38.487 -0.109 0.000 0.946 323 N HN 0.369 nan 8.380 nan 0.000 0.548 324 F N 0.668 120.590 119.950 -0.046 0.000 2.541 324 F HA 0.263 4.790 4.527 -0.000 0.000 0.378 324 F C 1.219 176.976 175.800 -0.071 0.000 1.068 324 F CA 0.095 58.052 58.000 -0.073 0.000 1.199 324 F CB 0.374 39.329 39.000 -0.074 0.000 1.091 324 F HN 0.036 nan 8.300 nan 0.000 0.555 325 I N 4.198 124.789 120.570 0.034 0.000 2.410 325 I HA 0.201 4.371 4.170 -0.000 0.000 0.286 325 I C -0.131 175.990 176.117 0.006 0.000 1.009 325 I CA -1.036 60.269 61.300 0.008 0.000 1.111 325 I CB 1.703 39.678 38.000 -0.041 0.000 1.262 325 I HN 0.454 nan 8.210 nan 0.000 0.443 326 K N 6.670 127.082 120.400 0.019 0.000 2.447 326 K HA 0.169 4.489 4.320 -0.000 0.000 0.281 326 K C 0.848 177.457 176.600 0.015 0.000 1.031 326 K CA 0.163 56.458 56.287 0.013 0.000 1.019 326 K CB 0.635 33.141 32.500 0.010 0.000 0.918 326 K HN 0.761 nan 8.250 nan 0.000 0.476 327 I N 0.429 121.013 120.570 0.023 0.000 4.139 327 I HA 0.401 4.571 4.170 -0.000 0.000 0.335 327 I C 0.571 176.714 176.117 0.043 0.000 1.327 327 I CA -0.401 60.924 61.300 0.043 0.000 1.112 327 I CB 0.832 38.880 38.000 0.080 0.000 1.058 327 I HN 0.669 nan 8.210 nan 0.000 0.396 328 G N 0.887 109.706 108.800 0.031 0.000 2.315 328 G HA2 0.352 4.312 3.960 -0.000 0.000 0.294 328 G HA3 0.352 4.312 3.960 -0.000 0.000 0.294 328 G C -2.022 172.889 174.900 0.018 0.000 1.300 328 G CA -0.715 44.402 45.100 0.027 0.000 0.843 328 G HN 0.185 nan 8.290 nan 0.000 0.527 329 E N -0.967 119.244 120.200 0.019 0.000 2.293 329 E HA 0.594 4.944 4.350 -0.000 0.000 0.270 329 E C 0.083 176.689 176.600 0.010 0.000 0.879 329 E CA -0.695 55.715 56.400 0.016 0.000 0.756 329 E CB 2.501 32.216 29.700 0.024 0.000 1.208 329 E HN 0.786 nan 8.360 nan 0.000 0.428 330 G N 0.238 109.039 108.800 0.002 0.000 3.107 330 G HA2 0.227 4.187 3.960 -0.000 0.000 0.232 330 G HA3 0.227 4.187 3.960 -0.000 0.000 0.232 330 G C 0.509 175.413 174.900 0.007 0.000 1.339 330 G CA -0.348 44.741 45.100 -0.020 0.000 1.033 330 G HN 0.405 nan 8.290 nan 0.000 0.567 331 S N -0.798 114.894 115.700 -0.014 0.000 2.355 331 S HA -0.112 4.358 4.470 -0.000 0.000 0.222 331 S C 2.605 177.270 174.600 0.108 0.000 1.031 331 S CA 2.135 60.383 58.200 0.080 0.000 0.993 331 S CB -0.324 62.969 63.200 0.155 0.000 0.859 331 S HN 0.835 nan 8.310 nan 0.000 0.453 332 T N -1.758 112.837 114.554 0.068 0.000 3.051 332 T HA 0.511 4.861 4.350 -0.000 0.000 0.255 332 T C 0.833 175.583 174.700 0.083 0.000 1.085 332 T CA 0.688 62.851 62.100 0.106 0.000 1.109 332 T CB 0.422 69.360 68.868 0.117 0.000 0.921 332 T HN 0.454 nan 8.240 nan 0.000 0.488 333 G N 1.362 110.193 108.800 0.053 0.000 2.393 333 G HA2 0.469 4.429 3.960 -0.000 0.000 0.264 333 G HA3 0.469 4.429 3.960 -0.000 0.000 0.264 333 G C -1.673 173.239 174.900 0.020 0.000 1.221 333 G CA -0.498 44.630 45.100 0.045 0.000 0.912 333 G HN 0.751 nan 8.290 nan 0.000 0.483 334 I N -1.470 119.100 120.570 0.001 0.000 2.750 334 I HA 0.888 5.058 4.170 -0.000 0.000 0.308 334 I C -0.858 175.240 176.117 -0.033 0.000 1.016 334 I CA -1.305 59.987 61.300 -0.015 0.000 1.098 334 I CB 2.189 40.176 38.000 -0.022 0.000 1.279 334 I HN 0.319 nan 8.210 nan 0.000 0.454 335 V N 3.573 123.477 119.914 -0.018 0.000 2.540 335 V HA 0.464 4.584 4.120 -0.000 0.000 0.302 335 V C -0.276 175.815 176.094 -0.006 0.000 1.035 335 V CA -0.322 61.971 62.300 -0.011 0.000 0.873 335 V CB 1.368 33.204 31.823 0.022 0.000 0.992 335 V HN 0.975 nan 8.190 nan 0.000 0.428 336 C N 4.826 124.117 119.300 -0.014 0.000 2.719 336 C HA 0.731 5.191 4.460 -0.000 0.000 0.327 336 C C 0.051 175.020 174.990 -0.035 0.000 1.238 336 C CA -0.865 58.154 59.018 0.001 0.000 1.727 336 C CB 1.526 29.311 27.740 0.075 0.000 2.256 336 C HN 0.899 nan 8.230 nan 0.000 0.489 337 I N 0.672 121.175 120.570 -0.113 0.000 2.498 337 I HA 0.895 5.065 4.170 -0.000 0.000 0.301 337 I C -0.154 175.766 176.117 -0.328 0.000 0.984 337 I CA -0.137 61.004 61.300 -0.265 0.000 1.204 337 I CB 1.340 39.040 38.000 -0.499 0.000 1.362 337 I HN 0.736 nan 8.210 nan 0.000 0.471 338 A N 3.362 125.938 122.820 -0.407 0.000 2.569 338 A HA 0.841 5.161 4.320 -0.000 0.000 0.290 338 A C -0.522 176.834 177.584 -0.381 0.000 1.136 338 A CA -0.627 51.050 52.037 -0.600 0.000 0.710 338 A CB 1.675 20.021 19.000 -1.090 0.000 1.303 338 A HN 0.814 nan 8.150 nan 0.000 0.413 339 T N -0.460 113.889 114.554 -0.342 0.000 2.823 339 T HA 0.608 4.958 4.350 -0.000 0.000 0.279 339 T C -0.140 174.462 174.700 -0.163 0.000 0.998 339 T CA -0.610 61.367 62.100 -0.205 0.000 0.994 339 T CB 1.184 69.957 68.868 -0.158 0.000 0.960 339 T HN 0.635 nan 8.240 nan 0.000 0.448 340 V N 2.845 122.694 119.914 -0.107 0.000 2.775 340 V HA 0.385 4.505 4.120 -0.000 0.000 0.299 340 V C 1.119 177.178 176.094 -0.059 0.000 1.062 340 V CA -0.812 61.445 62.300 -0.071 0.000 1.063 340 V CB 0.905 32.690 31.823 -0.064 0.000 0.994 340 V HN 0.886 nan 8.190 nan 0.000 0.483 345 K N 1.654 122.020 120.400 -0.055 0.000 2.489 345 K HA 0.310 4.630 4.320 -0.000 0.000 0.278 345 K C 0.487 177.056 176.600 -0.052 0.000 1.000 345 K CA -0.257 56.001 56.287 -0.048 0.000 1.012 345 K CB 0.362 32.820 32.500 -0.070 0.000 0.903 345 K HN 0.356 nan 8.250 nan 0.000 0.485 346 L N 2.934 124.137 121.223 -0.034 0.000 2.325 346 L HA 0.622 4.962 4.340 -0.000 0.000 0.279 346 L C -0.346 176.531 176.870 0.013 0.000 1.054 346 L CA -0.918 53.877 54.840 -0.075 0.000 0.804 346 L CB 1.494 43.458 42.059 -0.158 0.000 1.200 346 L HN 0.394 nan 8.230 nan 0.000 0.436 347 V N -0.019 119.879 119.914 -0.026 0.000 3.141 347 V HA 0.998 5.118 4.120 -0.000 0.000 0.312 347 V C -0.103 176.018 176.094 0.045 0.000 1.157 347 V CA -0.396 61.975 62.300 0.118 0.000 1.041 347 V CB 1.429 33.355 31.823 0.170 0.000 1.071 347 V HN 1.177 nan 8.190 nan 0.000 0.441 348 A N 1.149 124.060 122.820 0.151 0.000 2.318 348 A HA 0.839 5.159 4.320 -0.000 0.000 0.324 348 A C -0.666 176.973 177.584 0.092 0.000 1.170 348 A CA -0.635 51.473 52.037 0.119 0.000 0.810 348 A CB 1.300 20.426 19.000 0.211 0.000 1.198 348 A HN 1.355 nan 8.150 nan 0.000 0.484 349 V N 3.190 123.132 119.914 0.046 0.000 2.378 349 V HA 0.339 4.459 4.120 -0.000 0.000 0.288 349 V C 0.186 176.257 176.094 -0.039 0.000 1.016 349 V CA -0.654 61.666 62.300 0.033 0.000 0.840 349 V CB 1.291 33.127 31.823 0.023 0.000 0.994 349 V HN 0.905 nan 8.190 nan 0.000 0.431 350 K N 4.762 125.162 120.400 0.000 0.000 2.227 350 K HA 0.501 4.821 4.320 -0.000 0.000 0.280 350 K C -0.585 175.989 176.600 -0.044 0.000 1.041 350 K CA -0.542 55.737 56.287 -0.013 0.000 0.905 350 K CB 0.728 33.252 32.500 0.040 0.000 1.068 350 K HN 0.625 nan 8.250 nan 0.000 0.470 351 K N 5.253 125.594 120.400 -0.099 0.000 2.463 351 K HA 0.359 4.679 4.320 -0.000 0.000 0.255 351 K C -0.913 175.728 176.600 0.068 0.000 0.942 351 K CA -0.515 55.713 56.287 -0.098 0.000 0.814 351 K CB 1.818 34.081 32.500 -0.396 0.000 1.122 351 K HN 0.437 nan 8.250 nan 0.000 0.425 352 M N 1.958 121.668 119.600 0.183 0.000 2.259 352 M HA 0.178 4.658 4.480 -0.000 0.000 0.304 352 M C -0.910 175.511 176.300 0.202 0.000 1.019 352 M CA -0.733 54.668 55.300 0.169 0.000 0.922 352 M CB 1.953 34.656 32.600 0.171 0.000 1.600 352 M HN 0.423 nan 8.290 nan 0.000 0.433 353 D N 2.828 123.324 120.400 0.161 0.000 2.339 353 D HA 0.102 4.742 4.640 -0.000 0.000 0.256 353 D C 0.635 177.033 176.300 0.163 0.000 1.214 353 D CA -0.125 53.970 54.000 0.158 0.000 0.877 353 D CB 1.177 42.044 40.800 0.112 0.000 1.111 353 D HN 0.499 nan 8.370 nan 0.000 0.478 354 L N 4.455 125.808 121.223 0.217 0.000 2.187 354 L HA -0.129 4.211 4.340 -0.000 0.000 0.213 354 L C 2.363 179.334 176.870 0.169 0.000 1.100 354 L CA 1.457 56.452 54.840 0.257 0.000 0.765 354 L CB -0.365 41.937 42.059 0.405 0.000 0.904 354 L HN 0.415 nan 8.230 nan 0.000 0.437 355 R N -0.880 119.688 120.500 0.113 0.000 2.280 355 R HA 0.053 4.393 4.340 -0.000 0.000 0.195 355 R C 0.806 177.113 176.300 0.012 0.000 0.935 355 R CA 0.257 56.371 56.100 0.022 0.000 1.033 355 R CB 0.091 30.349 30.300 -0.070 0.000 0.964 355 R HN 0.234 nan 8.270 nan 0.000 0.489 356 K N 0.902 121.325 120.400 0.037 0.000 2.832 356 K HA 0.150 4.470 4.320 -0.000 0.000 0.211 356 K C -0.364 176.261 176.600 0.041 0.000 1.112 356 K CA -0.105 56.202 56.287 0.033 0.000 1.108 356 K CB 0.789 33.314 32.500 0.043 0.000 0.899 356 K HN -0.093 nan 8.250 nan 0.000 0.464 357 Q N 0.627 120.443 119.800 0.026 0.000 2.274 357 Q HA 0.198 4.538 4.340 -0.000 0.000 0.260 357 Q C 0.735 176.737 176.000 0.004 0.000 0.974 357 Q CA -0.326 55.496 55.803 0.032 0.000 0.876 357 Q CB 1.781 30.536 28.738 0.028 0.000 1.297 357 Q HN 0.097 nan 8.270 nan 0.000 0.446 358 Q N 0.910 120.718 119.800 0.014 0.000 2.119 358 Q HA -0.035 4.304 4.340 -0.000 0.000 0.201 358 Q C -0.106 175.873 176.000 -0.035 0.000 0.972 358 Q CA 1.187 56.982 55.803 -0.013 0.000 0.847 358 Q CB 0.402 29.132 28.738 -0.014 0.000 0.903 358 Q HN 0.393 nan 8.270 nan 0.000 0.433 359 R N 0.256 120.739 120.500 -0.029 0.000 2.513 359 R HA 0.263 4.603 4.340 -0.000 0.000 0.283 359 R C 0.709 176.991 176.300 -0.030 0.000 1.535 359 R CA -0.153 55.922 56.100 -0.040 0.000 1.315 359 R CB 0.960 31.235 30.300 -0.042 0.000 1.163 359 R HN 0.005 nan 8.270 nan 0.000 0.573 360 R N 1.349 121.778 120.500 -0.119 0.000 2.105 360 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 360 R C 0.898 177.115 176.300 -0.138 0.000 1.135 360 R CA 1.471 57.422 56.100 -0.248 0.000 0.967 360 R CB 0.317 30.275 30.300 -0.570 0.000 0.861 360 R HN 0.472 nan 8.270 nan 0.000 0.442 361 E N 0.670 120.848 120.200 -0.038 0.000 2.209 361 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 361 E C 1.991 178.768 176.600 0.296 0.000 0.993 361 E CA 0.857 57.380 56.400 0.205 0.000 0.819 361 E CB -0.111 29.658 29.700 0.115 0.000 0.745 361 E HN 0.471 nan 8.360 nan 0.000 0.477 362 L N 0.414 121.764 121.223 0.211 0.000 2.191 362 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 362 L C 2.474 179.512 176.870 0.280 0.000 1.103 362 L CA 0.610 55.592 54.840 0.236 0.000 0.769 362 L CB -0.473 41.715 42.059 0.216 0.000 0.908 362 L HN 0.148 nan 8.230 nan 0.000 0.438 363 L N -1.351 120.066 121.223 0.322 0.000 2.042 363 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 363 L C 2.565 179.628 176.870 0.322 0.000 1.076 363 L CA 1.374 56.411 54.840 0.329 0.000 0.749 363 L CB -0.586 41.725 42.059 0.419 0.000 0.893 363 L HN 0.163 nan 8.230 nan 0.000 0.432 364 F N 1.508 121.598 119.950 0.233 0.000 2.075 364 F HA -0.238 4.289 4.527 -0.000 0.000 0.297 364 F C 2.395 178.256 175.800 0.103 0.000 1.113 364 F CA 1.784 59.857 58.000 0.122 0.000 1.218 364 F CB -0.268 38.807 39.000 0.125 0.000 0.984 364 F HN 0.123 nan 8.300 nan 0.000 0.472 365 N N 0.442 119.318 118.700 0.294 0.000 2.166 365 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 365 N C 1.827 177.397 175.510 0.100 0.000 1.019 365 N CA 1.438 54.600 53.050 0.186 0.000 0.856 365 N CB -0.648 37.964 38.487 0.209 0.000 0.993 365 N HN 0.515 nan 8.380 nan 0.000 0.426 366 E N 0.631 120.903 120.200 0.121 0.000 2.021 366 E HA -0.157 4.193 4.350 -0.000 0.000 0.200 366 E C 1.735 178.345 176.600 0.017 0.000 1.015 366 E CA 1.493 57.952 56.400 0.098 0.000 0.824 366 E CB -0.032 29.741 29.700 0.121 0.000 0.762 366 E HN 0.015 nan 8.360 nan 0.000 0.454 367 V N 0.457 120.354 119.914 -0.028 0.000 2.287 367 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 367 V C 2.466 178.481 176.094 -0.131 0.000 1.053 367 V CA 1.663 63.910 62.300 -0.089 0.000 1.027 367 V CB -0.395 31.346 31.823 -0.136 0.000 0.646 367 V HN 0.257 nan 8.190 nan 0.000 0.447 368 V N -0.267 119.532 119.914 -0.192 0.000 2.469 368 V HA -0.243 3.877 4.120 -0.000 0.000 0.251 368 V C 2.262 178.338 176.094 -0.030 0.000 1.064 368 V CA 1.620 63.823 62.300 -0.162 0.000 1.066 368 V CB -0.537 31.161 31.823 -0.207 0.000 0.667 368 V HN 0.381 nan 8.190 nan 0.000 0.461 369 I N -0.844 119.734 120.570 0.014 0.000 2.193 369 I HA -0.161 4.009 4.170 -0.000 0.000 0.240 369 I C 2.342 178.483 176.117 0.039 0.000 1.084 369 I CA 1.738 63.102 61.300 0.105 0.000 1.365 369 I CB -0.940 37.055 38.000 -0.009 0.000 1.064 369 I HN 0.271 nan 8.210 nan 0.000 0.410 370 M N -0.428 119.090 119.600 -0.137 0.000 2.296 370 M HA -0.181 4.299 4.480 -0.000 0.000 0.265 370 M C 2.351 178.590 176.300 -0.101 0.000 1.064 370 M CA 1.184 56.374 55.300 -0.183 0.000 1.109 370 M CB -0.214 32.259 32.600 -0.212 0.000 1.396 370 M HN 0.125 nan 8.290 nan 0.000 0.430 371 R N 0.408 120.856 120.500 -0.087 0.000 2.081 371 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 371 R C 0.869 177.102 176.300 -0.112 0.000 1.131 371 R CA 1.800 57.846 56.100 -0.091 0.000 0.960 371 R CB -0.065 30.174 30.300 -0.103 0.000 0.856 371 R HN 0.294 nan 8.270 nan 0.000 0.436 372 D N -1.239 119.081 120.400 -0.133 0.000 2.348 372 D HA -0.011 4.629 4.640 -0.000 0.000 0.211 372 D C -0.514 175.425 176.300 -0.600 0.000 0.998 372 D CA 0.766 54.562 54.000 -0.340 0.000 0.873 372 D CB 0.323 40.883 40.800 -0.400 0.000 0.925 372 D HN 0.209 nan 8.370 nan 0.000 0.524 373 Y N 0.253 120.502 120.300 -0.085 0.000 2.488 373 Y HA 0.471 5.021 4.550 -0.000 0.000 0.330 373 Y C 0.494 176.354 175.900 -0.066 0.000 1.013 373 Y CA -0.759 57.301 58.100 -0.067 0.000 1.304 373 Y CB 0.694 39.101 38.460 -0.088 0.000 1.098 373 Y HN -0.259 nan 8.280 nan 0.000 0.498 374 Q N 2.968 122.803 119.800 0.059 0.000 2.314 374 Q HA 0.540 4.880 4.340 -0.000 0.000 0.259 374 Q C -1.552 174.525 176.000 0.129 0.000 0.951 374 Q CA -0.625 55.212 55.803 0.056 0.000 0.909 374 Q CB 1.601 30.344 28.738 0.009 0.000 1.236 374 Q HN 0.777 nan 8.270 nan 0.000 0.444 375 H N 0.542 119.625 119.070 0.022 0.000 2.930 375 H HA 0.170 4.726 4.556 -0.000 0.000 0.371 375 H C 0.776 176.116 175.328 0.021 0.000 1.169 375 H CA 0.232 56.299 56.048 0.032 0.000 1.157 375 H CB 2.102 31.895 29.762 0.052 0.000 1.789 375 H HN 0.966 nan 8.280 nan 0.000 0.547 376 E N 2.334 122.303 120.200 -0.386 0.000 2.171 376 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 376 E C -0.165 176.441 176.600 0.010 0.000 0.997 376 E CA 1.864 58.160 56.400 -0.172 0.000 0.810 376 E CB -0.095 29.471 29.700 -0.224 0.000 0.738 376 E HN 0.536 nan 8.360 nan 0.000 0.467 377 N N 0.017 118.852 118.700 0.225 0.000 2.279 377 N HA 0.168 4.908 4.740 -0.000 0.000 0.226 377 N C -1.523 174.119 175.510 0.220 0.000 1.126 377 N CA -0.298 52.893 53.050 0.235 0.000 0.846 377 N CB 1.541 40.187 38.487 0.265 0.000 1.050 377 N HN -0.076 nan 8.380 nan 0.000 0.502 378 V N 0.974 121.012 119.914 0.206 0.000 2.588 378 V HA 0.269 4.389 4.120 -0.000 0.000 0.304 378 V C 0.274 176.424 176.094 0.092 0.000 1.042 378 V CA -1.026 61.380 62.300 0.176 0.000 0.877 378 V CB 2.212 34.121 31.823 0.143 0.000 0.996 378 V HN -0.177 nan 8.190 nan 0.000 0.425 379 V N 3.654 123.630 119.914 0.104 0.000 2.617 379 V HA 0.000 4.120 4.120 -0.000 0.000 0.304 379 V C 0.697 176.760 176.094 -0.053 0.000 1.040 379 V CA 0.421 62.738 62.300 0.029 0.000 1.149 379 V CB 0.677 32.539 31.823 0.064 0.000 0.914 379 V HN 0.954 nan 8.190 nan 0.000 0.487 380 E N 4.968 125.098 120.200 -0.117 0.000 2.259 380 E HA 0.322 4.672 4.350 -0.000 0.000 0.281 380 E C -0.321 176.065 176.600 -0.357 0.000 1.027 380 E CA -0.575 55.703 56.400 -0.203 0.000 0.838 380 E CB 0.949 30.526 29.700 -0.205 0.000 1.066 380 E HN 0.668 nan 8.360 nan 0.000 0.401 381 M N 5.073 124.512 119.600 -0.268 0.000 2.209 381 M HA 0.169 4.648 4.480 -0.000 0.000 0.355 381 M C -0.839 175.348 176.300 -0.188 0.000 1.171 381 M CA -0.389 54.770 55.300 -0.235 0.000 1.069 381 M CB 0.645 33.179 32.600 -0.109 0.000 1.622 381 M HN 0.688 nan 8.290 nan 0.000 0.459 382 Y N 2.008 122.330 120.300 0.036 0.000 2.396 382 Y HA 0.317 4.867 4.550 -0.000 0.000 0.292 382 Y C 0.727 176.637 175.900 0.016 0.000 1.128 382 Y CA -0.072 58.050 58.100 0.035 0.000 1.194 382 Y CB 0.347 38.847 38.460 0.065 0.000 1.124 382 Y HN 0.564 nan 8.280 nan 0.000 0.543 383 N N -1.129 117.676 118.700 0.174 0.000 2.927 383 N HA 0.408 5.148 4.740 -0.000 0.000 0.248 383 N C -1.459 173.998 175.510 -0.088 0.000 1.443 383 N CA -0.191 52.855 53.050 -0.006 0.000 0.870 383 N CB 2.338 40.859 38.487 0.057 0.000 1.444 383 N HN -0.011 nan 8.380 nan 0.000 0.519 384 S N -0.231 115.225 115.700 -0.407 0.000 2.541 384 S HA 0.805 5.275 4.470 -0.000 0.000 0.271 384 S C -1.822 172.425 174.600 -0.588 0.000 1.133 384 S CA -0.639 57.403 58.200 -0.262 0.000 0.876 384 S CB 1.636 64.772 63.200 -0.106 0.000 1.105 384 S HN 0.531 nan 8.310 nan 0.000 0.470 385 Y N -0.232 120.127 120.300 0.098 0.000 2.625 385 Y HA 0.618 5.168 4.550 -0.000 0.000 0.338 385 Y C -0.855 175.034 175.900 -0.019 0.000 1.123 385 Y CA -1.197 56.914 58.100 0.018 0.000 1.046 385 Y CB 1.539 39.987 38.460 -0.020 0.000 1.299 385 Y HN 0.683 nan 8.280 nan 0.000 0.464 386 L N 2.311 123.587 121.223 0.089 0.000 2.322 386 L HA 0.754 5.093 4.340 -0.000 0.000 0.281 386 L C -1.210 175.570 176.870 -0.150 0.000 1.014 386 L CA -0.990 53.845 54.840 -0.008 0.000 0.815 386 L CB 1.609 43.672 42.059 0.007 0.000 1.247 386 L HN 0.366 nan 8.230 nan 0.000 0.421 387 V N 3.333 123.076 119.914 -0.285 0.000 2.398 387 V HA 0.562 4.682 4.120 -0.000 0.000 0.282 387 V C 0.721 176.699 176.094 -0.193 0.000 1.014 387 V CA 0.113 62.162 62.300 -0.418 0.000 0.838 387 V CB 0.703 31.897 31.823 -1.049 0.000 1.018 387 V HN 1.074 nan 8.190 nan 0.000 0.432 388 G N 4.906 113.647 108.800 -0.098 0.000 2.629 388 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.313 388 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.313 388 G C 0.357 175.290 174.900 0.054 0.000 1.217 388 G CA 0.741 45.835 45.100 -0.011 0.000 0.994 388 G HN 0.617 nan 8.290 nan 0.000 0.549 389 D N 2.749 123.206 120.400 0.096 0.000 2.325 389 D HA 0.257 4.897 4.640 -0.000 0.000 0.225 389 D C 0.748 177.162 176.300 0.190 0.000 1.096 389 D CA 0.587 54.691 54.000 0.172 0.000 0.844 389 D CB 0.285 41.166 40.800 0.136 0.000 0.925 389 D HN 0.600 nan 8.370 nan 0.000 0.513 390 E N 0.521 120.819 120.200 0.164 0.000 2.199 390 E HA 0.345 4.695 4.350 -0.000 0.000 0.269 390 E C -0.810 175.940 176.600 0.250 0.000 0.899 390 E CA -1.062 55.491 56.400 0.255 0.000 0.772 390 E CB 2.533 32.480 29.700 0.412 0.000 1.155 390 E HN -0.091 nan 8.360 nan 0.000 0.408 391 L N 3.506 124.918 121.223 0.315 0.000 2.281 391 L HA 0.331 4.671 4.340 -0.000 0.000 0.285 391 L C -1.560 175.622 176.870 0.520 0.000 1.074 391 L CA -0.196 54.833 54.840 0.315 0.000 0.817 391 L CB 0.089 42.300 42.059 0.253 0.000 1.168 391 L HN 0.452 nan 8.230 nan 0.000 0.434 392 W N 5.325 126.717 121.300 0.153 0.000 2.429 392 W HA 0.597 5.257 4.660 0.000 0.000 0.314 392 W C -0.808 175.821 176.519 0.183 0.000 1.062 392 W CA -0.957 56.494 57.345 0.177 0.000 1.211 392 W CB 1.506 31.095 29.460 0.215 0.000 1.305 392 W HN 0.171 nan 8.180 nan 0.000 0.476 393 V N 4.523 124.635 119.914 0.330 0.000 2.417 393 V HA 0.438 4.557 4.120 -0.000 0.000 0.291 393 V C -0.325 175.900 176.094 0.219 0.000 1.024 393 V CA -1.141 61.292 62.300 0.221 0.000 0.861 393 V CB 1.500 33.399 31.823 0.126 0.000 0.985 393 V HN 0.203 nan 8.190 nan 0.000 0.436 394 V N 6.609 126.671 119.914 0.247 0.000 2.370 394 V HA 0.568 4.688 4.120 -0.000 0.000 0.279 394 V C 0.016 176.208 176.094 0.163 0.000 1.029 394 V CA -0.172 62.288 62.300 0.265 0.000 0.870 394 V CB 1.137 33.197 31.823 0.395 0.000 0.984 394 V HN 0.857 nan 8.190 nan 0.000 0.451 395 M N 2.939 122.594 119.600 0.092 0.000 2.691 395 M HA 0.483 4.963 4.480 -0.000 0.000 0.293 395 M C -0.109 176.134 176.300 -0.095 0.000 1.259 395 M CA -0.769 54.448 55.300 -0.139 0.000 0.827 395 M CB 2.427 34.989 32.600 -0.064 0.000 1.753 395 M HN 0.790 nan 8.290 nan 0.000 0.465 396 E N 0.810 120.802 120.200 -0.346 0.000 2.413 396 E HA 0.095 4.445 4.350 -0.000 0.000 0.263 396 E C -1.285 175.411 176.600 0.159 0.000 1.015 396 E CA -0.166 56.250 56.400 0.026 0.000 0.916 396 E CB 0.605 30.285 29.700 -0.034 0.000 0.947 396 E HN 0.428 nan 8.360 nan 0.000 0.440 397 F N 3.448 123.448 119.950 0.083 0.000 2.420 397 F HA 0.328 4.855 4.527 -0.000 0.000 0.352 397 F C -1.198 174.633 175.800 0.051 0.000 1.108 397 F CA -1.052 56.979 58.000 0.051 0.000 1.162 397 F CB 0.584 39.610 39.000 0.043 0.000 1.118 397 F HN 0.392 nan 8.300 nan 0.000 0.510 398 L N 6.909 127.790 121.223 -0.569 0.000 2.280 398 L HA 0.323 4.663 4.340 -0.000 0.000 0.287 398 L C 0.992 177.363 176.870 -0.832 0.000 1.023 398 L CA 0.041 54.587 54.840 -0.490 0.000 0.819 398 L CB 1.569 43.490 42.059 -0.230 0.000 1.212 398 L HN 0.644 nan 8.230 nan 0.000 0.420 399 E N 2.293 122.135 120.200 -0.597 0.000 2.274 399 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 399 E C 1.695 178.169 176.600 -0.210 0.000 0.996 399 E CA 0.820 56.950 56.400 -0.451 0.000 0.840 399 E CB 0.197 29.831 29.700 -0.111 0.000 0.772 399 E HN 0.940 nan 8.360 nan 0.000 0.491 400 G N 0.917 109.621 108.800 -0.161 0.000 2.920 400 G HA2 0.199 4.159 3.960 -0.000 0.000 0.208 400 G HA3 0.199 4.159 3.960 -0.000 0.000 0.208 400 G C 0.854 175.703 174.900 -0.084 0.000 1.159 400 G CA 0.249 45.296 45.100 -0.089 0.000 0.784 400 G HN 0.427 nan 8.290 nan 0.000 0.535 401 G N -0.384 108.345 108.800 -0.119 0.000 2.601 401 G HA2 0.248 4.208 3.960 -0.000 0.000 0.252 401 G HA3 0.248 4.208 3.960 -0.000 0.000 0.252 401 G C 0.312 175.178 174.900 -0.056 0.000 1.294 401 G CA -0.067 44.990 45.100 -0.072 0.000 0.912 401 G HN 1.365 nan 8.290 nan 0.000 0.574 402 A N -1.371 121.430 122.820 -0.031 0.000 2.282 402 A HA 0.747 5.067 4.320 -0.000 0.000 0.319 402 A C 1.349 178.920 177.584 -0.022 0.000 1.121 402 A CA 0.445 52.463 52.037 -0.031 0.000 0.836 402 A CB 1.356 20.340 19.000 -0.027 0.000 1.146 402 A HN 1.937 nan 8.150 nan 0.000 0.494 403 L N 1.547 122.752 121.223 -0.031 0.000 2.201 403 L HA -0.070 4.269 4.340 -0.000 0.000 0.212 403 L C 2.275 179.144 176.870 -0.002 0.000 1.105 403 L CA 2.680 57.508 54.840 -0.020 0.000 0.775 403 L CB -0.777 41.264 42.059 -0.031 0.000 0.913 403 L HN 0.849 nan 8.230 nan 0.000 0.440 404 T N -0.908 113.642 114.554 -0.006 0.000 2.699 404 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 404 T C 1.524 176.256 174.700 0.052 0.000 1.036 404 T CA 1.840 63.947 62.100 0.013 0.000 1.147 404 T CB -0.406 68.469 68.868 0.011 0.000 0.862 404 T HN 0.474 nan 8.240 nan 0.000 0.446 405 D N 0.371 120.818 120.400 0.080 0.000 2.144 405 D HA 0.007 4.647 4.640 -0.000 0.000 0.200 405 D C 1.979 178.394 176.300 0.191 0.000 0.978 405 D CA 0.582 54.688 54.000 0.176 0.000 0.833 405 D CB -0.250 40.608 40.800 0.097 0.000 0.961 405 D HN 0.372 nan 8.370 nan 0.000 0.470 406 I N 0.157 120.778 120.570 0.085 0.000 2.142 406 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 406 I C 2.504 178.655 176.117 0.058 0.000 1.078 406 I CA 1.183 62.522 61.300 0.065 0.000 1.343 406 I CB -0.386 37.628 38.000 0.023 0.000 1.046 406 I HN 0.080 nan 8.210 nan 0.000 0.405 407 V N -1.248 118.682 119.914 0.026 0.000 2.626 407 V HA -0.175 3.945 4.120 -0.000 0.000 0.252 407 V C 2.306 178.375 176.094 -0.042 0.000 1.067 407 V CA 2.088 64.383 62.300 -0.008 0.000 1.081 407 V CB -1.532 30.279 31.823 -0.020 0.000 0.686 407 V HN 0.609 nan 8.190 nan 0.000 0.468 408 T N -3.720 110.796 114.554 -0.065 0.000 3.081 408 T HA 0.042 4.392 4.350 -0.000 0.000 0.255 408 T C 1.591 176.082 174.700 -0.348 0.000 1.113 408 T CA 1.183 63.159 62.100 -0.206 0.000 1.082 408 T CB -0.460 68.253 68.868 -0.260 0.000 0.939 408 T HN 0.684 nan 8.240 nan 0.000 0.506 409 H N 0.849 119.917 119.070 -0.003 0.000 3.046 409 H HA 0.292 4.848 4.556 -0.000 0.000 0.262 409 H C 0.870 176.195 175.328 -0.004 0.000 1.044 409 H CA 0.836 56.884 56.048 -0.001 0.000 1.209 409 H CB 1.105 30.868 29.762 0.002 0.000 1.507 409 H HN 0.582 nan 8.280 nan 0.000 0.507 410 T N -1.595 113.010 114.554 0.085 0.000 2.841 410 T HA 0.491 4.841 4.350 -0.000 0.000 0.296 410 T C -0.469 174.241 174.700 0.017 0.000 1.166 410 T CA -0.889 61.240 62.100 0.048 0.000 1.007 410 T CB 2.873 71.767 68.868 0.044 0.000 1.253 410 T HN -0.088 nan 8.240 nan 0.000 0.511 411 R N 1.235 121.740 120.500 0.009 0.000 2.246 411 R HA 0.545 4.885 4.340 -0.000 0.000 0.332 411 R C 0.140 176.441 176.300 0.002 0.000 0.974 411 R CA -0.603 55.497 56.100 -0.001 0.000 0.837 411 R CB 0.431 30.729 30.300 -0.004 0.000 1.145 411 R HN 0.761 nan 8.270 nan 0.000 0.467 412 M N 3.175 122.775 119.600 0.001 0.000 2.238 412 M HA 0.192 4.671 4.480 -0.000 0.000 0.347 412 M C 0.812 177.116 176.300 0.007 0.000 1.173 412 M CA -0.081 55.221 55.300 0.004 0.000 1.147 412 M CB 0.405 33.009 32.600 0.006 0.000 1.547 412 M HN 0.678 nan 8.290 nan 0.000 0.455 413 N N 1.580 120.283 118.700 0.005 0.000 2.405 413 N HA 0.122 4.862 4.740 -0.000 0.000 0.269 413 N C 0.061 175.587 175.510 0.027 0.000 1.249 413 N CA -0.438 52.619 53.050 0.011 0.000 0.974 413 N CB 0.412 38.900 38.487 0.001 0.000 1.204 413 N HN 0.593 nan 8.380 nan 0.000 0.565 414 E N -0.983 119.244 120.200 0.045 0.000 2.208 414 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 414 E C 1.148 177.732 176.600 -0.027 0.000 0.988 414 E CA 0.610 57.072 56.400 0.103 0.000 0.828 414 E CB -0.040 29.769 29.700 0.181 0.000 0.763 414 E HN 0.801 nan 8.360 nan 0.000 0.478 415 E N 1.504 121.665 120.200 -0.064 0.000 2.058 415 E HA -0.269 4.080 4.350 -0.000 0.000 0.194 415 E C 1.977 178.512 176.600 -0.108 0.000 0.997 415 E CA 1.320 57.649 56.400 -0.118 0.000 0.801 415 E CB 0.096 29.749 29.700 -0.079 0.000 0.746 415 E HN 0.273 nan 8.360 nan 0.000 0.450 416 Q N 0.177 119.942 119.800 -0.058 0.000 2.079 416 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 416 Q C 2.404 178.384 176.000 -0.033 0.000 0.974 416 Q CA 1.532 57.308 55.803 -0.045 0.000 0.840 416 Q CB -0.088 28.635 28.738 -0.025 0.000 0.898 416 Q HN 0.397 nan 8.270 nan 0.000 0.430 417 I N 0.819 121.393 120.570 0.007 0.000 2.163 417 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 417 I C 2.453 178.588 176.117 0.031 0.000 1.085 417 I CA 1.069 62.410 61.300 0.068 0.000 1.347 417 I CB -0.453 37.653 38.000 0.176 0.000 1.044 417 I HN 0.183 nan 8.210 nan 0.000 0.408 418 A N 0.710 123.432 122.820 -0.164 0.000 1.908 418 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 418 A C 2.536 179.964 177.584 -0.259 0.000 1.181 418 A CA 2.002 53.738 52.037 -0.501 0.000 0.627 418 A CB -0.874 17.559 19.000 -0.944 0.000 0.818 418 A HN 0.456 nan 8.150 nan 0.000 0.445 419 A N -0.648 122.067 122.820 -0.174 0.000 1.902 419 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 419 A C 2.236 179.781 177.584 -0.065 0.000 1.181 419 A CA 1.789 53.759 52.037 -0.111 0.000 0.623 419 A CB -0.883 18.063 19.000 -0.091 0.000 0.818 419 A HN 0.394 nan 8.150 nan 0.000 0.443 420 V N -0.756 119.132 119.914 -0.043 0.000 2.307 420 V HA -0.309 3.810 4.120 -0.000 0.000 0.245 420 V C 2.657 178.754 176.094 0.005 0.000 1.045 420 V CA 2.042 64.332 62.300 -0.016 0.000 1.024 420 V CB -1.134 30.686 31.823 -0.005 0.000 0.651 420 V HN 0.711 nan 8.190 nan 0.000 0.449 421 C N -0.441 118.877 119.300 0.031 0.000 2.429 421 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 421 C C 2.632 177.658 174.990 0.061 0.000 1.262 421 C CA 0.851 59.924 59.018 0.091 0.000 1.733 421 C CB -1.084 26.769 27.740 0.187 0.000 2.010 421 C HN 0.596 nan 8.230 nan 0.000 0.483 422 L N 2.260 123.480 121.223 -0.005 0.000 1.989 422 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 422 L C 2.648 179.528 176.870 0.017 0.000 1.071 422 L CA 2.486 57.323 54.840 -0.005 0.000 0.749 422 L CB -1.211 40.816 42.059 -0.054 0.000 0.890 422 L HN 0.278 nan 8.230 nan 0.000 0.431 423 A N -1.133 121.692 122.820 0.007 0.000 1.892 423 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 423 A C 2.274 179.872 177.584 0.023 0.000 1.188 423 A CA 2.467 54.519 52.037 0.025 0.000 0.631 423 A CB -1.238 17.767 19.000 0.008 0.000 0.822 423 A HN 0.356 nan 8.150 nan 0.000 0.447 424 V N -0.257 119.659 119.914 0.002 0.000 2.379 424 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 424 V C 2.518 178.585 176.094 -0.045 0.000 1.044 424 V CA 1.736 64.017 62.300 -0.031 0.000 1.036 424 V CB -0.673 31.128 31.823 -0.038 0.000 0.664 424 V HN 0.550 nan 8.190 nan 0.000 0.453 425 L N -0.604 120.619 121.223 0.000 0.000 2.141 425 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 425 L C 2.663 179.514 176.870 -0.031 0.000 1.094 425 L CA 1.448 56.286 54.840 -0.002 0.000 0.763 425 L CB -0.473 41.633 42.059 0.078 0.000 0.908 425 L HN 0.379 nan 8.230 nan 0.000 0.437 426 Q N -0.406 119.393 119.800 -0.002 0.000 2.050 426 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 426 Q C 2.463 178.359 176.000 -0.173 0.000 0.980 426 Q CA 1.741 57.551 55.803 0.012 0.000 0.840 426 Q CB -0.280 28.539 28.738 0.135 0.000 0.898 426 Q HN 0.567 nan 8.270 nan 0.000 0.424 427 A N 0.860 123.545 122.820 -0.225 0.000 1.865 427 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 427 A C 2.070 179.460 177.584 -0.322 0.000 1.191 427 A CA 1.297 53.084 52.037 -0.417 0.000 0.623 427 A CB -0.806 18.106 19.000 -0.147 0.000 0.826 427 A HN 0.309 nan 8.150 nan 0.000 0.444 428 L N 0.520 121.575 121.223 -0.279 0.000 2.093 428 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 428 L C 3.025 179.603 176.870 -0.487 0.000 1.085 428 L CA 1.473 56.026 54.840 -0.478 0.000 0.755 428 L CB -0.536 41.196 42.059 -0.545 0.000 0.904 428 L HN 0.639 nan 8.230 nan 0.000 0.435 429 S N -0.709 114.847 115.700 -0.240 0.000 2.382 429 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 429 S C 1.884 176.456 174.600 -0.046 0.000 1.027 429 S CA 1.270 59.417 58.200 -0.088 0.000 0.991 429 S CB -0.790 62.399 63.200 -0.018 0.000 0.823 429 S HN 0.182 nan 8.310 nan 0.000 0.469 430 V N 2.076 121.931 119.914 -0.099 0.000 2.323 430 V HA -0.030 4.090 4.120 -0.000 0.000 0.244 430 V C 2.571 178.657 176.094 -0.014 0.000 1.041 430 V CA 1.551 63.832 62.300 -0.032 0.000 1.025 430 V CB -0.850 30.935 31.823 -0.064 0.000 0.656 430 V HN 0.432 nan 8.190 nan 0.000 0.451 431 L N -0.654 120.510 121.223 -0.098 0.000 2.046 431 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 431 L C 2.512 179.413 176.870 0.052 0.000 1.077 431 L CA 1.948 56.724 54.840 -0.106 0.000 0.747 431 L CB -0.833 41.184 42.059 -0.071 0.000 0.896 431 L HN 0.437 nan 8.230 nan 0.000 0.432 432 H N -0.823 118.237 119.070 -0.016 0.000 2.423 432 H HA -0.084 4.472 4.556 -0.000 0.000 0.297 432 H C 2.295 177.637 175.328 0.024 0.000 1.075 432 H CA 0.562 56.617 56.048 0.013 0.000 1.342 432 H CB 0.156 29.935 29.762 0.028 0.000 1.395 432 H HN 0.402 nan 8.280 nan 0.000 0.530 433 A N 0.726 123.638 122.820 0.154 0.000 1.969 433 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 433 A C 1.936 179.585 177.584 0.108 0.000 1.169 433 A CA 1.089 53.194 52.037 0.113 0.000 0.635 433 A CB 0.054 19.113 19.000 0.098 0.000 0.810 433 A HN 0.293 nan 8.150 nan 0.000 0.445 434 Q N -1.247 118.623 119.800 0.117 0.000 2.280 434 Q HA 0.218 4.558 4.340 -0.000 0.000 0.202 434 Q C 1.049 177.109 176.000 0.100 0.000 0.903 434 Q CA 0.607 56.496 55.803 0.144 0.000 0.948 434 Q CB 0.106 29.015 28.738 0.285 0.000 1.058 434 Q HN 0.915 nan 8.270 nan 0.000 0.493 435 G N 0.342 109.187 108.800 0.075 0.000 2.148 435 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 435 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 435 G C 0.184 175.109 174.900 0.042 0.000 0.981 435 G CA 0.316 45.447 45.100 0.053 0.000 0.670 435 G HN 0.248 nan 8.290 nan 0.000 0.528 436 V N 1.627 121.557 119.914 0.025 0.000 2.461 436 V HA 0.536 4.656 4.120 -0.000 0.000 0.275 436 V C 0.793 176.975 176.094 0.146 0.000 1.047 436 V CA -0.279 62.032 62.300 0.019 0.000 0.955 436 V CB 1.336 33.056 31.823 -0.171 0.000 0.988 436 V HN 0.320 nan 8.190 nan 0.000 0.471 437 I N 4.338 124.991 120.570 0.140 0.000 2.354 437 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 437 I C 1.304 177.547 176.117 0.211 0.000 0.989 437 I CA -0.591 60.821 61.300 0.187 0.000 1.188 437 I CB 1.257 39.348 38.000 0.150 0.000 1.342 437 I HN 0.680 nan 8.210 nan 0.000 0.457 438 H N 6.948 126.103 119.070 0.141 0.000 2.299 438 H HA -0.043 4.512 4.556 -0.000 0.000 0.302 438 H C 0.999 176.356 175.328 0.048 0.000 1.078 438 H CA 1.940 57.996 56.048 0.015 0.000 1.323 438 H CB 0.422 30.103 29.762 -0.136 0.000 1.381 438 H HN 0.638 nan 8.280 nan 0.000 0.498 439 R N -0.691 119.965 120.500 0.260 0.000 3.977 439 R HA -0.178 4.162 4.340 -0.000 0.000 0.428 439 R C -0.453 176.015 176.300 0.280 0.000 1.079 439 R CA 1.181 57.412 56.100 0.218 0.000 1.269 439 R CB -1.433 28.983 30.300 0.192 0.000 1.856 439 R HN 0.294 nan 8.270 nan 0.000 0.551 440 D N 0.105 120.730 120.400 0.375 0.000 2.952 440 D HA 0.189 4.829 4.640 -0.000 0.000 0.373 440 D C -0.495 175.825 176.300 0.032 0.000 1.360 440 D CA -0.302 53.821 54.000 0.205 0.000 0.788 440 D CB 0.344 41.172 40.800 0.047 0.000 1.192 440 D HN 0.052 nan 8.370 nan 0.000 0.462 441 I N 2.402 122.947 120.570 -0.043 0.000 2.517 441 I HA 0.142 4.312 4.170 -0.000 0.000 0.285 441 I C 0.669 176.610 176.117 -0.293 0.000 1.106 441 I CA 0.531 61.683 61.300 -0.246 0.000 1.402 441 I CB -0.267 37.637 38.000 -0.159 0.000 1.399 441 I HN 0.209 nan 8.210 nan 0.000 0.535 442 K N 2.194 122.340 120.400 -0.423 0.000 2.711 442 K HA 0.240 4.560 4.320 -0.000 0.000 0.294 442 K C 0.429 176.820 176.600 -0.349 0.000 1.037 442 K CA -0.520 55.378 56.287 -0.648 0.000 0.858 442 K CB 0.566 32.105 32.500 -1.601 0.000 1.521 442 K HN 0.280 nan 8.250 nan 0.000 0.386 443 S N -0.140 115.438 115.700 -0.205 0.000 2.400 443 S HA -0.213 4.257 4.470 -0.000 0.000 0.232 443 S C 0.879 175.395 174.600 -0.140 0.000 1.025 443 S CA 2.023 60.156 58.200 -0.110 0.000 0.993 443 S CB -0.729 62.457 63.200 -0.024 0.000 0.808 443 S HN 0.652 nan 8.310 nan 0.000 0.478 444 D N 1.743 122.022 120.400 -0.202 0.000 2.218 444 D HA 0.009 4.649 4.640 -0.000 0.000 0.204 444 D C 1.611 177.821 176.300 -0.151 0.000 0.976 444 D CA 1.253 55.159 54.000 -0.157 0.000 0.853 444 D CB -0.400 40.294 40.800 -0.176 0.000 0.939 444 D HN 0.459 nan 8.370 nan 0.000 0.481 445 S N -0.267 115.314 115.700 -0.198 0.000 2.593 445 S HA 0.113 4.583 4.470 -0.000 0.000 0.217 445 S C 0.458 174.971 174.600 -0.146 0.000 0.966 445 S CA -0.071 58.024 58.200 -0.175 0.000 0.914 445 S CB 0.470 63.530 63.200 -0.234 0.000 0.776 445 S HN 0.139 nan 8.310 nan 0.000 0.523 446 I N 2.723 123.217 120.570 -0.126 0.000 2.330 446 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 446 I C -0.256 175.822 176.117 -0.065 0.000 1.001 446 I CA -0.596 60.647 61.300 -0.094 0.000 1.193 446 I CB 0.760 38.706 38.000 -0.090 0.000 1.345 446 I HN 0.036 nan 8.210 nan 0.000 0.461 447 L N 6.465 127.658 121.223 -0.050 0.000 2.334 447 L HA 0.643 4.983 4.340 -0.000 0.000 0.270 447 L C -0.441 176.395 176.870 -0.056 0.000 1.018 447 L CA -0.843 53.965 54.840 -0.053 0.000 0.811 447 L CB 2.012 44.042 42.059 -0.050 0.000 1.271 447 L HN 0.324 nan 8.230 nan 0.000 0.443 448 L N 0.298 121.478 121.223 -0.072 0.000 2.381 448 L HA 0.519 4.859 4.340 -0.000 0.000 0.268 448 L C 0.250 177.064 176.870 -0.093 0.000 0.997 448 L CA -0.683 54.113 54.840 -0.073 0.000 0.818 448 L CB 2.257 44.277 42.059 -0.065 0.000 1.310 448 L HN 0.662 nan 8.230 nan 0.000 0.416 449 T N -3.668 110.833 114.554 -0.088 0.000 2.788 449 T HA 0.118 4.468 4.350 -0.000 0.000 0.287 449 T C 1.250 175.897 174.700 -0.088 0.000 1.007 449 T CA 0.197 62.249 62.100 -0.080 0.000 1.005 449 T CB 0.609 69.419 68.868 -0.096 0.000 1.012 449 T HN 0.822 nan 8.240 nan 0.000 0.530 450 H N 0.152 119.178 119.070 -0.074 0.000 2.390 450 H HA -0.078 4.478 4.556 -0.000 0.000 0.298 450 H C 1.281 176.587 175.328 -0.036 0.000 1.106 450 H CA 1.748 57.766 56.048 -0.051 0.000 1.297 450 H CB -0.349 29.394 29.762 -0.032 0.000 1.375 450 H HN 0.704 nan 8.280 nan 0.000 0.509 451 D N -0.681 119.289 120.400 -0.716 0.000 2.342 451 D HA 0.136 4.775 4.640 -0.000 0.000 0.221 451 D C 1.380 177.536 176.300 -0.240 0.000 1.101 451 D CA 0.283 54.010 54.000 -0.454 0.000 0.837 451 D CB -0.059 40.410 40.800 -0.553 0.000 0.938 451 D HN 0.712 nan 8.370 nan 0.000 0.508 452 G N 0.809 109.495 108.800 -0.189 0.000 2.130 452 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 452 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 452 G C 0.042 174.883 174.900 -0.098 0.000 0.999 452 G CA -0.446 44.585 45.100 -0.115 0.000 0.686 452 G HN 0.395 nan 8.290 nan 0.000 0.515 453 R N -0.524 119.910 120.500 -0.109 0.000 2.459 453 R HA 0.552 4.892 4.340 -0.000 0.000 0.281 453 R C 0.199 176.466 176.300 -0.055 0.000 1.050 453 R CA -0.527 55.528 56.100 -0.075 0.000 1.055 453 R CB 1.578 31.834 30.300 -0.073 0.000 1.045 453 R HN 0.073 nan 8.270 nan 0.000 0.495 454 V N 3.517 123.410 119.914 -0.035 0.000 2.439 454 V HA 0.291 4.411 4.120 -0.000 0.000 0.282 454 V C -0.043 176.051 176.094 -0.001 0.000 1.039 454 V CA -0.426 61.860 62.300 -0.024 0.000 0.913 454 V CB 1.353 33.162 31.823 -0.023 0.000 0.983 454 V HN 0.646 nan 8.190 nan 0.000 0.460 455 K N 4.206 124.606 120.400 -0.001 0.000 2.443 455 K HA 0.487 4.807 4.320 -0.000 0.000 0.252 455 K C -1.320 175.300 176.600 0.032 0.000 0.933 455 K CA -1.018 55.288 56.287 0.032 0.000 0.792 455 K CB 2.729 35.247 32.500 0.029 0.000 1.185 455 K HN 0.397 nan 8.250 nan 0.000 0.425 456 L N 1.878 123.144 121.223 0.070 0.000 2.367 456 L HA 0.246 4.586 4.340 -0.000 0.000 0.275 456 L C 0.082 177.076 176.870 0.207 0.000 1.129 456 L CA 0.842 55.711 54.840 0.048 0.000 0.839 456 L CB 1.103 43.191 42.059 0.049 0.000 1.133 456 L HN 0.709 nan 8.230 nan 0.000 0.453 457 S N 2.355 118.111 115.700 0.094 0.000 2.851 457 S HA 0.515 4.985 4.470 -0.000 0.000 0.317 457 S C -1.055 173.591 174.600 0.076 0.000 1.144 457 S CA -0.460 57.855 58.200 0.191 0.000 0.862 457 S CB 0.842 64.091 63.200 0.082 0.000 1.259 457 S HN 0.751 nan 8.310 nan 0.000 0.564 458 D N 0.284 120.742 120.400 0.097 0.000 2.848 458 D HA -0.140 4.500 4.640 -0.000 0.000 0.245 458 D C -0.519 175.611 176.300 -0.283 0.000 1.122 458 D CA 0.523 54.484 54.000 -0.065 0.000 0.769 458 D CB -1.251 39.469 40.800 -0.133 0.000 1.025 458 D HN 0.454 nan 8.370 nan 0.000 0.423 459 F N -0.576 119.272 119.950 -0.169 0.000 2.693 459 F HA 0.224 4.751 4.527 0.000 0.000 0.303 459 F C 2.359 178.058 175.800 -0.168 0.000 1.143 459 F CA 0.314 58.147 58.000 -0.279 0.000 1.389 459 F CB 0.525 39.449 39.000 -0.126 0.000 1.060 459 F HN 0.252 nan 8.300 nan 0.000 0.535 460 G N -0.499 108.268 108.800 -0.056 0.000 2.559 460 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 460 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 460 G C 1.091 176.131 174.900 0.234 0.000 1.126 460 G CA 0.498 45.618 45.100 0.034 0.000 0.778 460 G HN 0.263 nan 8.290 nan 0.000 0.543 461 F N 0.322 120.238 119.950 -0.057 0.000 2.653 461 F HA 0.413 4.940 4.527 -0.000 0.000 0.304 461 F C 1.431 177.215 175.800 -0.026 0.000 1.092 461 F CA -2.067 55.915 58.000 -0.030 0.000 1.279 461 F CB -0.986 37.992 39.000 -0.037 0.000 1.044 461 F HN -0.095 nan 8.300 nan 0.000 0.564 462 C N 1.374 120.753 119.300 0.132 0.000 2.727 462 C HA 0.566 5.026 4.460 -0.000 0.000 0.401 462 C C 0.876 175.951 174.990 0.142 0.000 1.294 462 C CA -0.012 59.074 59.018 0.112 0.000 2.134 462 C CB -0.264 27.568 27.740 0.152 0.000 2.724 462 C HN 0.525 nan 8.230 nan 0.000 0.677 463 A N 2.095 124.993 122.820 0.130 0.000 2.566 463 A HA 0.754 5.074 4.320 -0.000 0.000 0.292 463 A C -1.207 176.433 177.584 0.092 0.000 1.112 463 A CA -0.456 51.648 52.037 0.112 0.000 0.707 463 A CB 1.278 20.338 19.000 0.101 0.000 1.302 463 A HN 0.815 nan 8.150 nan 0.000 0.409 464 Q N 0.334 120.181 119.800 0.078 0.000 2.321 464 Q HA 0.612 4.952 4.340 -0.000 0.000 0.270 464 Q C -0.941 175.084 176.000 0.042 0.000 1.032 464 Q CA -0.727 55.116 55.803 0.066 0.000 0.784 464 Q CB 1.939 30.729 28.738 0.088 0.000 1.264 464 Q HN 1.214 nan 8.270 nan 0.000 0.448 465 V N 0.914 120.844 119.914 0.027 0.000 2.966 465 V HA 0.968 5.088 4.120 -0.000 0.000 0.317 465 V C -0.365 175.743 176.094 0.023 0.000 1.070 465 V CA -0.037 62.267 62.300 0.007 0.000 1.008 465 V CB 1.504 33.317 31.823 -0.018 0.000 1.070 465 V HN 0.923 nan 8.190 nan 0.000 0.457 466 S N 0.356 116.065 115.700 0.015 0.000 2.688 466 S HA 0.744 5.214 4.470 -0.000 0.000 0.275 466 S C 0.758 175.366 174.600 0.013 0.000 1.175 466 S CA -0.151 58.062 58.200 0.023 0.000 0.818 466 S CB 1.228 64.446 63.200 0.029 0.000 1.157 466 S HN 1.465 nan 8.310 nan 0.000 0.482 467 K N -0.179 120.231 120.400 0.016 0.000 2.057 467 K HA 0.091 4.411 4.320 -0.000 0.000 0.207 467 K C 2.433 179.035 176.600 0.005 0.000 1.049 467 K CA 2.448 58.742 56.287 0.011 0.000 0.931 467 K CB -2.143 30.366 32.500 0.014 0.000 0.714 467 K HN 0.987 nan 8.250 nan 0.000 0.440 468 E N -0.328 119.876 120.200 0.006 0.000 2.072 468 E HA 0.136 4.486 4.350 -0.000 0.000 0.191 468 E C 1.359 177.956 176.600 -0.006 0.000 0.985 468 E CA 1.429 57.830 56.400 0.002 0.000 0.801 468 E CB -0.102 29.602 29.700 0.006 0.000 0.750 468 E HN 0.861 nan 8.360 nan 0.000 0.452 469 V N 1.218 121.128 119.914 -0.008 0.000 2.383 469 V HA 0.353 4.473 4.120 -0.000 0.000 0.264 469 V C -2.500 173.577 176.094 -0.030 0.000 1.001 469 V CA -1.194 61.093 62.300 -0.021 0.000 0.828 469 V CB 2.085 33.895 31.823 -0.020 0.000 1.069 469 V HN 0.190 nan 8.190 nan 0.000 0.451 470 P HA 0.161 nan 4.420 nan 0.000 0.245 470 P C 0.179 177.444 177.300 -0.059 0.000 1.206 470 P CA 0.362 63.442 63.100 -0.032 0.000 0.781 470 P CB 0.287 31.974 31.700 -0.021 0.000 0.994 471 R N 0.061 120.504 120.500 -0.094 0.000 2.744 471 R HA 0.482 4.822 4.340 -0.000 0.000 0.279 471 R C 0.126 176.273 176.300 -0.256 0.000 0.977 471 R CA -0.777 55.224 56.100 -0.166 0.000 0.906 471 R CB 1.898 32.112 30.300 -0.142 0.000 1.197 471 R HN -0.069 nan 8.270 nan 0.000 0.463 472 R N 0.796 120.998 120.500 -0.497 0.000 2.691 472 R HA 0.683 5.023 4.340 -0.000 0.000 0.259 472 R C 0.368 176.191 176.300 -0.795 0.000 1.048 472 R CA -0.685 55.050 56.100 -0.608 0.000 1.086 472 R CB 0.615 30.514 30.300 -0.668 0.000 1.166 472 R HN 0.743 nan 8.270 nan 0.000 0.526 476 V N 1.069 120.922 119.914 -0.100 0.000 2.680 476 V HA 1.151 5.271 4.120 -0.000 0.000 0.309 476 V C 0.198 176.212 176.094 -0.134 0.000 1.052 476 V CA 0.495 62.646 62.300 -0.249 0.000 0.908 476 V CB 1.233 32.857 31.823 -0.333 0.000 1.001 476 V HN 1.335 nan 8.190 nan 0.000 0.431 477 G N 2.863 111.604 108.800 -0.099 0.000 2.332 477 G HA2 0.372 4.332 3.960 -0.000 0.000 0.265 477 G HA3 0.372 4.332 3.960 -0.000 0.000 0.265 477 G C -0.648 174.418 174.900 0.276 0.000 1.329 477 G CA -0.109 45.114 45.100 0.205 0.000 0.949 477 G HN 1.194 nan 8.290 nan 0.000 0.476 478 T N 2.629 117.365 114.554 0.303 0.000 2.815 478 T HA 0.567 4.916 4.350 -0.000 0.000 0.289 478 T C -1.584 173.358 174.700 0.402 0.000 1.000 478 T CA -0.787 61.535 62.100 0.369 0.000 0.958 478 T CB 2.345 71.447 68.868 0.390 0.000 0.944 478 T HN 0.234 nan 8.240 nan 0.000 0.442 479 P HA -0.235 nan 4.420 nan 0.000 0.221 479 P C 0.868 178.155 177.300 -0.022 0.000 1.160 479 P CA 1.761 64.822 63.100 -0.064 0.000 0.933 479 P CB -0.064 31.404 31.700 -0.386 0.000 0.793 480 Y N -3.455 117.006 120.300 0.268 0.000 2.421 480 Y HA -0.108 4.442 4.550 -0.000 0.000 0.292 480 Y C 2.291 178.142 175.900 -0.081 0.000 1.136 480 Y CA 0.596 58.702 58.100 0.010 0.000 1.255 480 Y CB -0.805 37.490 38.460 -0.276 0.000 0.991 480 Y HN 0.169 nan 8.280 nan 0.000 0.552 481 W N -0.903 120.571 121.300 0.289 0.000 3.278 481 W HA 0.243 4.903 4.660 0.000 0.000 0.308 481 W C 0.024 176.703 176.519 0.267 0.000 1.253 481 W CA -0.171 57.323 57.345 0.248 0.000 1.759 481 W CB 0.012 29.579 29.460 0.178 0.000 1.093 481 W HN 0.005 nan 8.180 nan 0.000 0.648 482 M N 0.777 120.587 119.600 0.350 0.000 2.238 482 M HA 0.259 4.739 4.480 -0.000 0.000 0.347 482 M C 0.685 176.960 176.300 -0.041 0.000 1.173 482 M CA 0.045 55.427 55.300 0.137 0.000 1.147 482 M CB 0.829 33.443 32.600 0.023 0.000 1.547 482 M HN -0.249 nan 8.290 nan 0.000 0.455 483 A N 4.896 127.581 122.820 -0.225 0.000 2.371 483 A HA 0.360 4.680 4.320 -0.000 0.000 0.257 483 A C -1.709 175.502 177.584 -0.622 0.000 1.089 483 A CA -1.409 50.214 52.037 -0.691 0.000 0.794 483 A CB -0.277 18.487 19.000 -0.393 0.000 1.029 483 A HN 0.610 nan 8.150 nan 0.000 0.488 484 P HA -0.219 nan 4.420 nan 0.000 0.216 484 P C 1.197 178.313 177.300 -0.307 0.000 1.150 484 P CA 1.715 64.512 63.100 -0.504 0.000 0.843 484 P CB 0.067 31.442 31.700 -0.542 0.000 0.787 485 E N 0.068 120.101 120.200 -0.279 0.000 2.208 485 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 485 E C 2.079 178.618 176.600 -0.103 0.000 0.988 485 E CA 0.758 57.074 56.400 -0.141 0.000 0.828 485 E CB -1.194 28.462 29.700 -0.074 0.000 0.763 485 E HN 0.293 nan 8.360 nan 0.000 0.478 486 L N 0.486 121.574 121.223 -0.225 0.000 2.102 486 L HA 0.035 4.375 4.340 -0.000 0.000 0.202 486 L C 2.614 179.395 176.870 -0.149 0.000 1.076 486 L CA 0.656 55.331 54.840 -0.275 0.000 0.761 486 L CB -0.131 41.581 42.059 -0.577 0.000 0.921 486 L HN -0.033 nan 8.230 nan 0.000 0.444 487 I N -0.148 120.321 120.570 -0.168 0.000 2.194 487 I HA -0.321 3.848 4.170 -0.000 0.000 0.246 487 I C 2.173 178.238 176.117 -0.088 0.000 1.093 487 I CA 1.564 62.791 61.300 -0.122 0.000 1.355 487 I CB -0.284 37.633 38.000 -0.139 0.000 1.046 487 I HN 0.244 nan 8.210 nan 0.000 0.413 488 S N 0.412 116.059 115.700 -0.088 0.000 2.561 488 S HA 0.027 4.497 4.470 -0.000 0.000 0.225 488 S C 0.525 175.109 174.600 -0.027 0.000 0.977 488 S CA 0.064 58.228 58.200 -0.060 0.000 0.926 488 S CB 0.046 63.206 63.200 -0.066 0.000 0.769 488 S HN 0.322 nan 8.310 nan 0.000 0.533 489 R N -0.202 120.297 120.500 -0.002 0.000 3.527 489 R HA -0.107 4.232 4.340 -0.000 0.000 0.288 489 R C -0.896 175.429 176.300 0.041 0.000 1.146 489 R CA 0.304 56.423 56.100 0.032 0.000 0.778 489 R CB -2.888 27.415 30.300 0.005 0.000 1.289 489 R HN 0.383 nan 8.270 nan 0.000 0.454 490 L N 0.905 122.166 121.223 0.063 0.000 2.344 490 L HA 0.495 4.835 4.340 -0.000 0.000 0.272 490 L C -1.660 175.256 176.870 0.077 0.000 1.035 490 L CA -2.344 52.523 54.840 0.046 0.000 0.807 490 L CB 0.849 42.923 42.059 0.025 0.000 1.237 490 L HN -0.251 nan 8.230 nan 0.000 0.442 491 P HA -0.031 nan 4.420 nan 0.000 0.258 491 P C -1.545 175.757 177.300 0.003 0.000 1.172 491 P CA 0.496 63.556 63.100 -0.066 0.000 0.762 491 P CB -0.072 31.593 31.700 -0.058 0.000 0.764 492 Y N 1.773 122.054 120.300 -0.033 0.000 2.633 492 Y HA 0.898 5.448 4.550 0.000 0.000 0.339 492 Y C 0.303 176.182 175.900 -0.034 0.000 1.045 492 Y CA -1.221 56.857 58.100 -0.036 0.000 1.098 492 Y CB 0.791 39.227 38.460 -0.040 0.000 1.296 492 Y HN 0.464 nan 8.280 nan 0.000 0.494 493 G N -0.674 108.253 108.800 0.212 0.000 3.166 493 G HA2 0.459 4.419 3.960 -0.000 0.000 0.267 493 G HA3 0.459 4.419 3.960 -0.000 0.000 0.267 493 G C -2.507 172.433 174.900 0.067 0.000 1.256 493 G CA -1.763 43.390 45.100 0.089 0.000 0.859 493 G HN 0.357 nan 8.290 nan 0.000 0.590 494 P HA -0.041 nan 4.420 nan 0.000 0.220 494 P C 1.141 178.267 177.300 -0.290 0.000 1.144 494 P CA 1.211 64.043 63.100 -0.446 0.000 0.800 494 P CB 0.178 31.441 31.700 -0.728 0.000 0.772 495 E N -0.554 119.599 120.200 -0.079 0.000 2.204 495 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 495 E C 1.940 178.584 176.600 0.074 0.000 0.990 495 E CA 1.280 57.694 56.400 0.024 0.000 0.821 495 E CB -1.238 28.488 29.700 0.042 0.000 0.750 495 E HN 0.240 nan 8.360 nan 0.000 0.477 496 V N -0.234 119.708 119.914 0.048 0.000 2.392 496 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 496 V C 1.452 177.626 176.094 0.134 0.000 1.059 496 V CA 2.120 64.443 62.300 0.037 0.000 1.051 496 V CB -0.412 31.332 31.823 -0.132 0.000 0.658 496 V HN 0.031 nan 8.190 nan 0.000 0.455 497 D N 0.521 121.012 120.400 0.153 0.000 2.219 497 D HA -0.049 4.590 4.640 -0.000 0.000 0.205 497 D C 2.177 178.587 176.300 0.183 0.000 0.970 497 D CA 1.349 55.469 54.000 0.199 0.000 0.851 497 D CB -0.076 40.917 40.800 0.320 0.000 0.943 497 D HN 0.447 nan 8.370 nan 0.000 0.488 498 I N 0.204 120.888 120.570 0.190 0.000 2.252 498 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 498 I C 2.384 178.564 176.117 0.105 0.000 1.102 498 I CA 0.649 62.023 61.300 0.123 0.000 1.385 498 I CB -1.080 36.983 38.000 0.106 0.000 1.064 498 I HN 0.255 nan 8.210 nan 0.000 0.414 499 W N 2.320 123.622 121.300 0.003 0.000 2.353 499 W HA -0.236 4.424 4.660 -0.000 0.000 0.319 499 W C 2.619 179.158 176.519 0.034 0.000 1.207 499 W CA 1.960 59.304 57.345 -0.002 0.000 1.291 499 W CB -0.473 28.986 29.460 -0.002 0.000 1.159 499 W HN 0.087 nan 8.180 nan 0.000 0.478 500 S N 1.381 117.293 115.700 0.354 0.000 2.380 500 S HA -0.283 4.187 4.470 -0.000 0.000 0.229 500 S C 1.710 176.412 174.600 0.170 0.000 1.043 500 S CA 1.911 60.299 58.200 0.313 0.000 1.038 500 S CB -0.985 62.387 63.200 0.286 0.000 0.872 500 S HN 0.310 nan 8.310 nan 0.000 0.456 501 L N 2.047 123.313 121.223 0.072 0.000 2.046 501 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 501 L C 2.288 179.132 176.870 -0.043 0.000 1.077 501 L CA 2.098 56.949 54.840 0.020 0.000 0.747 501 L CB -1.435 40.629 42.059 0.007 0.000 0.896 501 L HN 0.292 nan 8.230 nan 0.000 0.432 502 G N 0.209 108.909 108.800 -0.166 0.000 2.476 502 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 502 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 502 G C 1.528 176.256 174.900 -0.287 0.000 1.164 502 G CA 1.158 46.073 45.100 -0.307 0.000 0.768 502 G HN 0.403 nan 8.290 nan 0.000 0.560 503 I N 0.564 120.974 120.570 -0.266 0.000 2.286 503 I HA -0.081 4.089 4.170 -0.000 0.000 0.248 503 I C 2.616 178.699 176.117 -0.058 0.000 1.115 503 I CA 1.052 62.222 61.300 -0.217 0.000 1.392 503 I CB -0.880 37.002 38.000 -0.197 0.000 1.065 503 I HN 0.282 nan 8.210 nan 0.000 0.418 504 M N 0.297 119.971 119.600 0.125 0.000 2.229 504 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 504 M C 2.194 178.518 176.300 0.040 0.000 1.063 504 M CA 1.270 56.668 55.300 0.163 0.000 1.114 504 M CB 0.093 32.779 32.600 0.143 0.000 1.387 504 M HN -0.019 nan 8.290 nan 0.000 0.420 505 V N 1.028 120.940 119.914 -0.003 0.000 2.332 505 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 505 V C 2.266 178.318 176.094 -0.071 0.000 1.055 505 V CA 1.959 64.247 62.300 -0.020 0.000 1.038 505 V CB -0.775 31.037 31.823 -0.018 0.000 0.651 505 V HN 0.520 nan 8.190 nan 0.000 0.450 506 I N -0.138 120.356 120.570 -0.125 0.000 2.208 506 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 506 I C 2.596 178.629 176.117 -0.140 0.000 1.097 506 I CA 1.756 62.960 61.300 -0.160 0.000 1.363 506 I CB -0.534 37.328 38.000 -0.231 0.000 1.051 506 I HN 0.426 nan 8.210 nan 0.000 0.413 507 E N 0.602 120.734 120.200 -0.113 0.000 2.085 507 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 507 E C 2.314 178.875 176.600 -0.064 0.000 0.994 507 E CA 1.442 57.786 56.400 -0.093 0.000 0.801 507 E CB -0.148 29.553 29.700 0.002 0.000 0.743 507 E HN 0.508 nan 8.360 nan 0.000 0.453 508 M N 0.156 119.735 119.600 -0.035 0.000 2.229 508 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 508 M C 2.284 178.566 176.300 -0.030 0.000 1.063 508 M CA 0.997 56.285 55.300 -0.020 0.000 1.114 508 M CB 0.102 32.706 32.600 0.006 0.000 1.387 508 M HN 0.017 nan 8.290 nan 0.000 0.420 509 V N -0.496 119.389 119.914 -0.049 0.000 2.426 509 V HA -0.144 3.976 4.120 -0.000 0.000 0.242 509 V C 1.229 177.284 176.094 -0.065 0.000 1.036 509 V CA 1.536 63.803 62.300 -0.054 0.000 1.044 509 V CB -0.289 31.492 31.823 -0.070 0.000 0.688 509 V HN 0.313 nan 8.190 nan 0.000 0.462 510 D N -0.863 119.484 120.400 -0.089 0.000 2.389 510 D HA 0.259 4.898 4.640 -0.000 0.000 0.206 510 D C 1.748 177.987 176.300 -0.102 0.000 1.055 510 D CA 1.119 55.061 54.000 -0.097 0.000 0.856 510 D CB 1.042 41.767 40.800 -0.124 0.000 0.957 510 D HN 0.439 nan 8.370 nan 0.000 0.509 511 G N 0.559 109.295 108.800 -0.107 0.000 2.234 511 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.235 511 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.235 511 G C 0.325 175.120 174.900 -0.174 0.000 0.997 511 G CA 0.022 45.054 45.100 -0.114 0.000 0.623 511 G HN 0.368 nan 8.290 nan 0.000 0.514 512 E N 0.161 120.221 120.200 -0.234 0.000 2.412 512 E HA 0.430 4.780 4.350 -0.000 0.000 0.279 512 E C -2.863 173.463 176.600 -0.455 0.000 0.984 512 E CA -1.779 54.368 56.400 -0.421 0.000 0.788 512 E CB 3.151 32.645 29.700 -0.344 0.000 1.277 512 E HN 0.113 nan 8.360 nan 0.000 0.455 513 P HA 0.222 nan 4.420 nan 0.000 0.274 513 P C -2.665 174.368 177.300 -0.446 0.000 1.246 513 P CA -1.517 61.191 63.100 -0.652 0.000 0.795 513 P CB -0.201 30.820 31.700 -1.132 0.000 1.006 514 P HA 0.005 nan 4.420 nan 0.000 0.269 514 P C -0.578 176.519 177.300 -0.337 0.000 1.209 514 P CA 0.546 63.308 63.100 -0.563 0.000 0.776 514 P CB -0.378 30.802 31.700 -0.866 0.000 0.876 515 Y N -1.007 119.327 120.300 0.058 0.000 4.409 515 Y HA -0.234 4.315 4.550 -0.000 0.000 0.228 515 Y C 1.180 177.190 175.900 0.183 0.000 1.108 515 Y CA -0.033 58.143 58.100 0.126 0.000 1.955 515 Y CB -3.350 35.206 38.460 0.158 0.000 1.615 515 Y HN 0.293 nan 8.280 nan 0.000 0.665 516 F N 2.659 122.542 119.950 -0.111 0.000 2.269 516 F HA -0.141 4.386 4.527 -0.001 0.000 0.301 516 F C 1.960 177.620 175.800 -0.233 0.000 1.082 516 F CA 1.984 59.710 58.000 -0.456 0.000 1.360 516 F CB -0.138 38.592 39.000 -0.450 0.000 1.041 516 F HN 0.396 nan 8.300 nan 0.000 0.512 517 N N -0.210 118.467 118.700 -0.039 0.000 2.398 517 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 517 N C -0.241 175.274 175.510 0.010 0.000 1.122 517 N CA 0.314 53.322 53.050 -0.069 0.000 0.866 517 N CB -0.429 38.052 38.487 -0.009 0.000 0.970 517 N HN 0.226 nan 8.380 nan 0.000 0.462 518 E N 1.533 121.801 120.200 0.113 0.000 2.277 518 E HA 0.374 4.724 4.350 -0.000 0.000 0.274 518 E C -2.352 174.338 176.600 0.150 0.000 1.022 518 E CA -2.134 54.343 56.400 0.128 0.000 0.853 518 E CB 0.755 30.549 29.700 0.157 0.000 1.086 518 E HN 0.129 nan 8.360 nan 0.000 0.397 519 P HA -0.046 nan 4.420 nan 0.000 0.265 519 P C -1.769 175.554 177.300 0.039 0.000 1.187 519 P CA -0.707 62.427 63.100 0.057 0.000 0.766 519 P CB 0.011 31.720 31.700 0.014 0.000 0.820 520 P HA -0.162 nan 4.420 nan 0.000 0.216 520 P C 1.452 178.632 177.300 -0.199 0.000 1.153 520 P CA 1.554 64.508 63.100 -0.243 0.000 0.858 520 P CB -0.030 31.564 31.700 -0.178 0.000 0.789 521 L N -0.858 120.303 121.223 -0.104 0.000 2.083 521 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 521 L C 2.798 179.614 176.870 -0.090 0.000 1.083 521 L CA 1.379 56.165 54.840 -0.089 0.000 0.752 521 L CB -0.743 41.281 42.059 -0.059 0.000 0.899 521 L HN -0.098 nan 8.230 nan 0.000 0.433 522 K N 0.355 120.711 120.400 -0.073 0.000 2.097 522 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 522 K C 2.066 178.594 176.600 -0.121 0.000 1.049 522 K CA 1.530 57.769 56.287 -0.080 0.000 0.933 522 K CB -0.212 32.259 32.500 -0.048 0.000 0.717 522 K HN 0.284 nan 8.250 nan 0.000 0.442 523 A N 0.652 123.416 122.820 -0.094 0.000 1.930 523 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 523 A C 2.269 179.783 177.584 -0.116 0.000 1.175 523 A CA 1.535 53.527 52.037 -0.076 0.000 0.627 523 A CB -0.357 18.684 19.000 0.068 0.000 0.815 523 A HN 0.288 nan 8.150 nan 0.000 0.443 524 M N -0.595 118.923 119.600 -0.136 0.000 2.117 524 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 524 M C 2.085 178.317 176.300 -0.113 0.000 1.065 524 M CA 1.682 56.914 55.300 -0.113 0.000 1.114 524 M CB -0.314 32.215 32.600 -0.118 0.000 1.361 524 M HN 0.299 nan 8.290 nan 0.000 0.408 525 K N 0.125 120.452 120.400 -0.122 0.000 2.063 525 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 525 K C 1.901 178.413 176.600 -0.146 0.000 1.048 525 K CA 1.500 57.715 56.287 -0.119 0.000 0.928 525 K CB -0.219 32.218 32.500 -0.106 0.000 0.713 525 K HN 0.351 nan 8.250 nan 0.000 0.442 526 M N 0.308 119.770 119.600 -0.229 0.000 2.132 526 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 526 M C 2.156 178.343 176.300 -0.189 0.000 1.065 526 M CA 1.503 56.600 55.300 -0.338 0.000 1.122 526 M CB -0.348 31.762 32.600 -0.815 0.000 1.365 526 M HN 0.090 nan 8.290 nan 0.000 0.411 527 I N -0.325 120.197 120.570 -0.081 0.000 2.163 527 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 527 I C 2.713 178.807 176.117 -0.038 0.000 1.085 527 I CA 1.432 62.784 61.300 0.085 0.000 1.347 527 I CB -0.456 37.598 38.000 0.090 0.000 1.044 527 I HN 0.272 nan 8.210 nan 0.000 0.408 528 R N 0.512 120.954 120.500 -0.096 0.000 2.092 528 R HA -0.175 4.165 4.340 -0.000 0.000 0.231 528 R C 1.317 177.567 176.300 -0.084 0.000 1.119 528 R CA 1.807 57.836 56.100 -0.118 0.000 0.970 528 R CB -0.010 30.224 30.300 -0.110 0.000 0.864 528 R HN 0.336 nan 8.270 nan 0.000 0.440 529 D N -0.660 119.700 120.400 -0.066 0.000 2.380 529 D HA 0.054 4.694 4.640 -0.000 0.000 0.212 529 D C -0.126 176.162 176.300 -0.020 0.000 1.021 529 D CA 0.354 54.325 54.000 -0.048 0.000 0.884 529 D CB 0.113 40.878 40.800 -0.058 0.000 1.001 529 D HN 0.098 nan 8.370 nan 0.000 0.506 530 N N 0.251 118.951 118.700 0.001 0.000 2.476 530 N HA 0.300 5.040 4.740 -0.000 0.000 0.276 530 N C 0.139 175.700 175.510 0.086 0.000 1.204 530 N CA -0.544 52.532 53.050 0.042 0.000 0.974 530 N CB 1.040 39.565 38.487 0.062 0.000 1.204 530 N HN -0.068 nan 8.380 nan 0.000 0.543 531 L N 1.240 122.517 121.223 0.088 0.000 2.516 531 L HA 0.055 4.395 4.340 -0.000 0.000 0.288 531 L C -1.703 175.264 176.870 0.162 0.000 1.246 531 L CA -0.888 54.014 54.840 0.103 0.000 0.844 531 L CB -0.279 41.823 42.059 0.072 0.000 1.106 531 L HN 0.351 nan 8.230 nan 0.000 0.509 532 P HA 0.051 nan 4.420 nan 0.000 0.267 532 P C -2.411 174.935 177.300 0.077 0.000 1.200 532 P CA -0.827 62.389 63.100 0.194 0.000 0.772 532 P CB -0.284 31.474 31.700 0.097 0.000 0.855 533 P HA 0.145 nan 4.420 nan 0.000 0.271 533 P C -0.278 176.947 177.300 -0.124 0.000 1.218 533 P CA 0.200 63.259 63.100 -0.068 0.000 0.780 533 P CB 0.987 32.573 31.700 -0.190 0.000 0.901 534 R N 1.315 121.747 120.500 -0.113 0.000 2.787 534 R HA 0.494 4.834 4.340 -0.000 0.000 0.271 534 R C 0.011 176.233 176.300 -0.131 0.000 0.993 534 R CA -1.330 54.704 56.100 -0.110 0.000 0.993 534 R CB 1.041 31.300 30.300 -0.067 0.000 1.155 534 R HN 0.475 nan 8.270 nan 0.000 0.486 535 L N 2.747 123.898 121.223 -0.121 0.000 2.462 535 L HA 0.022 4.362 4.340 -0.000 0.000 0.272 535 L C 1.972 178.786 176.870 -0.093 0.000 1.166 535 L CA 0.272 55.042 54.840 -0.116 0.000 0.880 535 L CB 0.471 42.467 42.059 -0.105 0.000 1.142 535 L HN 0.850 nan 8.230 nan 0.000 0.473 536 K N 3.067 123.410 120.400 -0.095 0.000 2.026 536 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 536 K C 0.930 177.496 176.600 -0.058 0.000 1.048 536 K CA 1.446 57.690 56.287 -0.072 0.000 0.929 536 K CB -0.573 31.883 32.500 -0.073 0.000 0.713 536 K HN 0.702 nan 8.250 nan 0.000 0.439 537 N N 1.142 119.805 118.700 -0.061 0.000 3.034 537 N HA 0.202 4.942 4.740 -0.000 0.000 0.265 537 N C 0.409 175.889 175.510 -0.050 0.000 1.166 537 N CA -0.035 52.986 53.050 -0.049 0.000 1.081 537 N CB 1.043 39.502 38.487 -0.047 0.000 1.378 537 N HN 0.326 nan 8.380 nan 0.000 0.520 538 L N 0.846 122.042 121.223 -0.046 0.000 2.189 538 L HA -0.072 4.268 4.340 -0.000 0.000 0.199 538 L C 2.665 179.514 176.870 -0.034 0.000 1.074 538 L CA 0.858 55.671 54.840 -0.046 0.000 0.783 538 L CB -0.390 41.643 42.059 -0.044 0.000 0.955 538 L HN 0.604 nan 8.230 nan 0.000 0.460 539 H N -0.090 118.964 119.070 -0.026 0.000 2.457 539 H HA -0.139 4.417 4.556 -0.000 0.000 0.297 539 H C 2.077 177.395 175.328 -0.017 0.000 1.092 539 H CA 1.983 58.020 56.048 -0.019 0.000 1.309 539 H CB -0.792 28.960 29.762 -0.015 0.000 1.382 539 H HN 0.430 nan 8.280 nan 0.000 0.535 540 K N 1.000 121.388 120.400 -0.020 0.000 2.555 540 K HA 0.450 4.769 4.320 -0.000 0.000 0.193 540 K C 1.190 177.781 176.600 -0.015 0.000 1.032 540 K CA 0.978 57.255 56.287 -0.016 0.000 1.004 540 K CB -1.247 31.242 32.500 -0.019 0.000 0.804 540 K HN 1.157 nan 8.250 nan 0.000 0.496 541 V N -1.691 118.210 119.914 -0.022 0.000 2.815 541 V HA 0.722 4.842 4.120 -0.000 0.000 0.314 541 V C 0.118 176.204 176.094 -0.014 0.000 1.064 541 V CA -0.604 61.682 62.300 -0.023 0.000 0.952 541 V CB 1.504 33.295 31.823 -0.053 0.000 1.020 541 V HN 0.376 nan 8.190 nan 0.000 0.439 542 S N 2.727 118.429 115.700 0.003 0.000 2.593 542 S HA 0.429 4.899 4.470 -0.000 0.000 0.269 542 S C -1.583 173.024 174.600 0.011 0.000 1.334 542 S CA -0.430 57.783 58.200 0.023 0.000 1.015 542 S CB 0.775 64.014 63.200 0.067 0.000 0.912 542 S HN 0.742 nan 8.310 nan 0.000 0.541 543 P HA -0.043 nan 4.420 nan 0.000 0.218 543 P C 1.712 179.047 177.300 0.058 0.000 1.149 543 P CA 1.108 64.226 63.100 0.030 0.000 0.817 543 P CB -0.131 31.590 31.700 0.035 0.000 0.785 544 S N -0.973 114.787 115.700 0.099 0.000 2.368 544 S HA -0.133 4.336 4.470 -0.000 0.000 0.225 544 S C 1.750 176.406 174.600 0.094 0.000 1.030 544 S CA 0.894 59.212 58.200 0.198 0.000 0.999 544 S CB -0.952 62.408 63.200 0.266 0.000 0.844 544 S HN 0.046 nan 8.310 nan 0.000 0.459 545 L N 0.604 121.748 121.223 -0.132 0.000 2.072 545 L HA 0.027 4.367 4.340 -0.000 0.000 0.205 545 L C 2.588 179.280 176.870 -0.297 0.000 1.079 545 L CA 1.352 55.831 54.840 -0.602 0.000 0.752 545 L CB -0.405 41.341 42.059 -0.523 0.000 0.906 545 L HN 0.173 nan 8.230 nan 0.000 0.436 546 K N 0.242 120.557 120.400 -0.142 0.000 2.026 546 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 546 K C 1.908 178.465 176.600 -0.072 0.000 1.048 546 K CA 1.517 57.744 56.287 -0.100 0.000 0.929 546 K CB -0.710 31.753 32.500 -0.061 0.000 0.713 546 K HN 0.505 nan 8.250 nan 0.000 0.439 547 G N 0.142 108.942 108.800 -0.000 0.000 2.408 547 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 547 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 547 G C 1.534 176.437 174.900 0.006 0.000 1.150 547 G CA 0.466 45.601 45.100 0.058 0.000 0.776 547 G HN 0.329 nan 8.290 nan 0.000 0.542 548 F N 0.912 120.675 119.950 -0.311 0.000 2.075 548 F HA -0.012 4.514 4.527 -0.001 0.000 0.297 548 F C 2.236 177.801 175.800 -0.391 0.000 1.113 548 F CA 1.322 58.919 58.000 -0.671 0.000 1.218 548 F CB -0.297 38.246 39.000 -0.762 0.000 0.984 548 F HN 0.103 nan 8.300 nan 0.000 0.472 549 L N 0.725 121.757 121.223 -0.318 0.000 2.141 549 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 549 L C 1.646 178.321 176.870 -0.324 0.000 1.094 549 L CA 1.804 56.425 54.840 -0.364 0.000 0.763 549 L CB -1.098 40.818 42.059 -0.237 0.000 0.908 549 L HN 0.060 nan 8.230 nan 0.000 0.437 550 D N -0.808 119.457 120.400 -0.225 0.000 2.310 550 D HA -0.089 4.551 4.640 -0.000 0.000 0.212 550 D C 1.938 178.149 176.300 -0.147 0.000 0.965 550 D CA 0.523 54.430 54.000 -0.154 0.000 0.879 550 D CB 0.044 40.796 40.800 -0.080 0.000 0.921 550 D HN 0.265 nan 8.370 nan 0.000 0.510 551 R N -0.348 120.023 120.500 -0.215 0.000 2.254 551 R HA 0.154 4.494 4.340 -0.000 0.000 0.195 551 R C 1.795 177.972 176.300 -0.206 0.000 0.957 551 R CA 0.064 56.060 56.100 -0.174 0.000 1.024 551 R CB -0.057 30.141 30.300 -0.169 0.000 0.952 551 R HN 0.221 nan 8.270 nan 0.000 0.484 552 L N -0.087 120.942 121.223 -0.322 0.000 2.145 552 L HA 0.101 4.441 4.340 -0.000 0.000 0.201 552 L C 1.285 178.020 176.870 -0.226 0.000 1.075 552 L CA 1.073 55.741 54.840 -0.286 0.000 0.773 552 L CB -0.175 41.635 42.059 -0.415 0.000 0.936 552 L HN -0.057 nan 8.230 nan 0.000 0.451 553 L N 0.934 121.952 121.223 -0.342 0.000 2.719 553 L HA 0.227 4.567 4.340 -0.000 0.000 0.236 553 L C -0.958 175.875 176.870 -0.062 0.000 1.285 553 L CA -0.391 54.122 54.840 -0.546 0.000 1.222 553 L CB 0.028 41.653 42.059 -0.723 0.000 1.493 553 L HN -0.118 nan 8.230 nan 0.000 0.415 554 V N 1.077 121.114 119.914 0.205 0.000 2.384 554 V HA 0.257 4.377 4.120 -0.000 0.000 0.287 554 V C 1.096 177.409 176.094 0.366 0.000 1.020 554 V CA -0.555 61.885 62.300 0.234 0.000 0.850 554 V CB 1.649 33.538 31.823 0.110 0.000 0.987 554 V HN 0.584 nan 8.190 nan 0.000 0.436 555 R N 1.694 122.362 120.500 0.279 0.000 2.075 555 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 555 R C 0.608 176.904 176.300 -0.006 0.000 1.126 555 R CA 0.842 56.989 56.100 0.078 0.000 0.963 555 R CB 0.009 30.327 30.300 0.030 0.000 0.858 555 R HN 0.676 nan 8.270 nan 0.000 0.435 556 D N 1.980 122.399 120.400 0.033 0.000 2.346 556 D HA 0.030 4.670 4.640 -0.000 0.000 0.260 556 D C -1.462 174.857 176.300 0.033 0.000 1.252 556 D CA -2.345 51.664 54.000 0.015 0.000 0.895 556 D CB 1.291 42.103 40.800 0.020 0.000 1.097 556 D HN -0.026 nan 8.370 nan 0.000 0.489 557 P HA -0.103 nan 4.420 nan 0.000 0.223 557 P C 0.903 178.225 177.300 0.036 0.000 1.151 557 P CA 0.593 63.713 63.100 0.035 0.000 0.787 557 P CB 0.213 31.924 31.700 0.019 0.000 0.788 558 A N -0.122 122.714 122.820 0.026 0.000 2.067 558 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 558 A C 2.116 179.717 177.584 0.029 0.000 1.158 558 A CA 1.203 53.255 52.037 0.025 0.000 0.661 558 A CB -0.654 18.356 19.000 0.018 0.000 0.801 558 A HN 0.103 nan 8.150 nan 0.000 0.452 559 Q N -0.931 118.889 119.800 0.034 0.000 2.319 559 Q HA 0.142 4.482 4.340 -0.000 0.000 0.209 559 Q C 0.664 176.688 176.000 0.041 0.000 0.884 559 Q CA -0.025 55.799 55.803 0.035 0.000 0.938 559 Q CB 0.156 28.914 28.738 0.033 0.000 1.098 559 Q HN 0.653 nan 8.270 nan 0.000 0.517 560 R N 0.880 121.410 120.500 0.052 0.000 2.590 560 R HA 0.326 4.666 4.340 -0.000 0.000 0.274 560 R C -0.306 176.017 176.300 0.038 0.000 1.061 560 R CA 0.067 56.200 56.100 0.054 0.000 1.081 560 R CB 0.557 30.910 30.300 0.089 0.000 0.984 560 R HN 0.040 nan 8.270 nan 0.000 0.448 561 A N 2.712 125.541 122.820 0.016 0.000 2.445 561 A HA 0.164 4.484 4.320 -0.000 0.000 0.242 561 A C 0.282 177.891 177.584 0.041 0.000 1.075 561 A CA 0.007 52.056 52.037 0.020 0.000 0.777 561 A CB 0.250 19.242 19.000 -0.013 0.000 1.013 561 A HN 0.857 nan 8.150 nan 0.000 0.493 562 T N -1.119 113.472 114.554 0.061 0.000 2.847 562 T HA 0.537 4.887 4.350 -0.000 0.000 0.279 562 T C 1.312 176.072 174.700 0.099 0.000 0.984 562 T CA -0.071 62.084 62.100 0.091 0.000 0.988 562 T CB 1.201 70.124 68.868 0.091 0.000 1.040 562 T HN 1.202 nan 8.240 nan 0.000 0.528 563 A N 0.826 123.728 122.820 0.136 0.000 1.902 563 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 563 A C 2.620 180.254 177.584 0.084 0.000 1.181 563 A CA 1.800 53.892 52.037 0.092 0.000 0.623 563 A CB -1.556 17.466 19.000 0.037 0.000 0.818 563 A HN 1.219 nan 8.150 nan 0.000 0.443 564 A N -0.215 122.658 122.820 0.087 0.000 1.902 564 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 564 A C 1.914 179.550 177.584 0.086 0.000 1.181 564 A CA 1.671 53.755 52.037 0.078 0.000 0.623 564 A CB -0.546 18.498 19.000 0.074 0.000 0.818 564 A HN 0.631 nan 8.150 nan 0.000 0.443 565 E N -0.189 120.064 120.200 0.088 0.000 2.058 565 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 565 E C 1.885 178.566 176.600 0.136 0.000 0.997 565 E CA 1.359 57.817 56.400 0.096 0.000 0.801 565 E CB -0.313 29.437 29.700 0.084 0.000 0.746 565 E HN 0.621 nan 8.360 nan 0.000 0.450 566 L N 0.677 121.985 121.223 0.143 0.000 2.201 566 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 566 L C 2.274 179.306 176.870 0.271 0.000 1.105 566 L CA 0.464 55.438 54.840 0.223 0.000 0.775 566 L CB -0.207 41.944 42.059 0.152 0.000 0.913 566 L HN 0.165 nan 8.230 nan 0.000 0.440 567 L N -0.304 121.023 121.223 0.174 0.000 2.265 567 L HA -0.182 4.158 4.340 -0.000 0.000 0.215 567 L C 2.022 178.966 176.870 0.125 0.000 1.117 567 L CA 1.158 56.080 54.840 0.136 0.000 0.782 567 L CB -0.279 41.835 42.059 0.091 0.000 0.914 567 L HN 0.234 nan 8.230 nan 0.000 0.441 568 K N -1.676 118.806 120.400 0.136 0.000 2.404 568 K HA 0.034 4.354 4.320 -0.000 0.000 0.194 568 K C 0.438 177.111 176.600 0.121 0.000 1.023 568 K CA -0.166 56.181 56.287 0.102 0.000 1.094 568 K CB 0.073 32.618 32.500 0.075 0.000 0.841 568 K HN 0.193 nan 8.250 nan 0.000 0.523 569 H N 1.632 120.783 119.070 0.135 0.000 2.683 569 H HA 0.054 4.610 4.556 -0.000 0.000 0.339 569 H C -1.952 173.446 175.328 0.116 0.000 1.081 569 H CA -1.615 54.539 56.048 0.178 0.000 1.432 569 H CB 1.613 31.595 29.762 0.366 0.000 1.462 569 H HN -0.132 nan 8.280 nan 0.000 0.557 570 P HA -0.164 nan 4.420 nan 0.000 0.221 570 P C 1.408 178.780 177.300 0.121 0.000 1.145 570 P CA 0.715 63.806 63.100 -0.016 0.000 0.795 570 P CB -0.178 31.464 31.700 -0.097 0.000 0.775 571 F N 0.699 120.786 119.950 0.228 0.000 2.161 571 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 571 F C 1.735 177.442 175.800 -0.155 0.000 1.089 571 F CA 1.365 59.360 58.000 -0.009 0.000 1.282 571 F CB -0.852 38.021 39.000 -0.212 0.000 1.010 571 F HN -0.229 nan 8.300 nan 0.000 0.485 572 L N -0.116 120.933 121.223 -0.289 0.000 2.376 572 L HA -0.076 4.264 4.340 -0.000 0.000 0.219 572 L C 2.667 179.368 176.870 -0.281 0.000 1.133 572 L CA 0.713 55.325 54.840 -0.380 0.000 0.816 572 L CB -1.240 40.736 42.059 -0.138 0.000 0.933 572 L HN 0.242 nan 8.230 nan 0.000 0.449 573 A N 0.555 123.263 122.820 -0.187 0.000 2.024 573 A HA -0.200 4.119 4.320 -0.000 0.000 0.220 573 A C 2.242 179.716 177.584 -0.182 0.000 1.164 573 A CA 1.401 53.354 52.037 -0.140 0.000 0.643 573 A CB -0.298 18.653 19.000 -0.082 0.000 0.806 573 A HN 0.366 nan 8.150 nan 0.000 0.451 574 K N 0.114 120.340 120.400 -0.290 0.000 2.439 574 K HA 0.164 4.484 4.320 -0.000 0.000 0.197 574 K C 0.841 177.276 176.600 -0.275 0.000 1.041 574 K CA 0.289 56.405 56.287 -0.285 0.000 0.970 574 K CB -0.381 31.891 32.500 -0.381 0.000 0.773 574 K HN 0.458 nan 8.250 nan 0.000 0.479 575 A N 2.103 124.744 122.820 -0.299 0.000 2.580 575 A HA 0.165 4.485 4.320 -0.000 0.000 0.244 575 A C 0.701 178.196 177.584 -0.148 0.000 1.045 575 A CA 0.522 52.423 52.037 -0.228 0.000 0.761 575 A CB -0.067 18.819 19.000 -0.189 0.000 0.962 575 A HN 0.318 nan 8.150 nan 0.000 0.512 576 G N 2.712 111.438 108.800 -0.124 0.000 2.528 576 G HA2 0.610 4.569 3.960 -0.000 0.000 0.289 576 G HA3 0.610 4.569 3.960 -0.000 0.000 0.289 576 G C -2.210 172.645 174.900 -0.076 0.000 1.192 576 G CA -1.251 43.796 45.100 -0.089 0.000 0.921 576 G HN 0.656 nan 8.290 nan 0.000 0.512 577 P HA 0.228 nan 4.420 nan 0.000 0.275 577 P C -2.107 175.157 177.300 -0.060 0.000 1.266 577 P CA -1.265 61.800 63.100 -0.058 0.000 0.793 577 P CB 0.980 32.650 31.700 -0.050 0.000 1.074 578 P HA -0.174 nan 4.420 nan 0.000 0.216 578 P C 1.477 178.736 177.300 -0.070 0.000 1.150 578 P CA 2.137 65.194 63.100 -0.071 0.000 0.843 578 P CB -0.575 31.074 31.700 -0.085 0.000 0.787 579 A N 0.121 122.904 122.820 -0.062 0.000 2.076 579 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 579 A C 2.317 179.875 177.584 -0.045 0.000 1.160 579 A CA 2.054 54.059 52.037 -0.053 0.000 0.653 579 A CB -1.573 17.401 19.000 -0.043 0.000 0.801 579 A HN 0.367 nan 8.150 nan 0.000 0.455 580 S N -0.627 115.046 115.700 -0.046 0.000 2.447 580 S HA -0.074 4.396 4.470 -0.000 0.000 0.233 580 S C 1.559 176.136 174.600 -0.038 0.000 1.006 580 S CA 1.400 59.575 58.200 -0.041 0.000 0.957 580 S CB -0.464 62.708 63.200 -0.046 0.000 0.773 580 S HN 0.344 nan 8.310 nan 0.000 0.507 581 I N 1.097 121.641 120.570 -0.044 0.000 2.852 581 I HA 0.042 4.212 4.170 -0.000 0.000 0.264 581 I C 2.311 178.407 176.117 -0.035 0.000 1.179 581 I CA 0.303 61.579 61.300 -0.039 0.000 1.480 581 I CB -0.230 37.742 38.000 -0.045 0.000 1.111 581 I HN 0.108 nan 8.210 nan 0.000 0.441 582 V N 2.302 122.192 119.914 -0.040 0.000 2.278 582 V HA -0.222 3.897 4.120 -0.000 0.000 0.251 582 V C -0.416 175.665 176.094 -0.022 0.000 1.062 582 V CA 2.244 64.523 62.300 -0.035 0.000 1.038 582 V CB -2.019 29.782 31.823 -0.037 0.000 0.646 582 V HN 0.351 nan 8.190 nan 0.000 0.447 583 P HA -0.069 nan 4.420 nan 0.000 0.226 583 P C 1.683 178.977 177.300 -0.010 0.000 1.153 583 P CA 1.104 64.196 63.100 -0.013 0.000 0.777 583 P CB -0.098 31.595 31.700 -0.012 0.000 0.794 584 L N -2.204 119.012 121.223 -0.011 0.000 2.291 584 L HA 0.013 4.353 4.340 -0.000 0.000 0.214 584 L C 1.545 178.411 176.870 -0.007 0.000 1.120 584 L CA 0.445 55.282 54.840 -0.005 0.000 0.799 584 L CB -0.695 41.361 42.059 -0.005 0.000 0.925 584 L HN 0.011 nan 8.230 nan 0.000 0.446 585 M N -0.560 119.031 119.600 -0.014 0.000 2.238 585 M HA 0.022 4.502 4.480 -0.000 0.000 0.347 585 M C 1.565 177.851 176.300 -0.024 0.000 1.173 585 M CA 0.335 55.624 55.300 -0.018 0.000 1.147 585 M CB 0.950 33.538 32.600 -0.020 0.000 1.547 585 M HN -0.015 nan 8.290 nan 0.000 0.455 586 R N 1.431 121.909 120.500 -0.036 0.000 2.134 586 R HA -0.271 4.069 4.340 -0.000 0.000 0.248 586 R C 1.597 177.875 176.300 -0.037 0.000 1.143 586 R CA 2.449 58.515 56.100 -0.057 0.000 0.957 586 R CB 0.013 30.273 30.300 -0.067 0.000 0.867 586 R HN 0.715 nan 8.270 nan 0.000 0.441 587 Q N -0.074 119.714 119.800 -0.019 0.000 2.364 587 Q HA -0.033 4.307 4.340 -0.000 0.000 0.207 587 Q C 0.761 176.757 176.000 -0.006 0.000 0.970 587 Q CA 1.152 56.950 55.803 -0.007 0.000 0.888 587 Q CB 0.115 28.857 28.738 0.007 0.000 0.951 587 Q HN 0.410 nan 8.270 nan 0.000 0.469 588 N N -0.013 118.681 118.700 -0.009 0.000 2.205 588 N HA 0.107 4.847 4.740 -0.000 0.000 0.201 588 N C -0.247 175.257 175.510 -0.010 0.000 1.128 588 N CA 0.095 53.141 53.050 -0.007 0.000 0.867 588 N CB 0.708 39.192 38.487 -0.005 0.000 0.996 588 N HN 0.155 nan 8.380 nan 0.000 0.503 589 R N -0.279 120.211 120.500 -0.016 0.000 2.674 589 R HA 0.557 4.897 4.340 -0.000 0.000 0.266 589 R C -0.080 176.210 176.300 -0.018 0.000 1.016 589 R CA -0.260 55.830 56.100 -0.017 0.000 1.062 589 R CB 1.667 31.951 30.300 -0.026 0.000 1.142 589 R HN -0.121 nan 8.270 nan 0.000 0.517 590 T N 0.000 114.547 114.554 -0.012 0.000 3.816 590 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 590 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 590 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 590 T HN 0.000 nan 8.240 nan 0.000 0.658