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 1sj0_1_A DATA FIRST_RESID 307 DATA SEQUENCE ALSLTADQMV SALLDAEPPI LYSEYDPTRP FSEASMMGLL TNLADRELVH DATA SEQUENCE MINWAKRVPG FVDLTLHDQV HLLECAWLEI LMIGLVWRSM EHPGKLLFAP DATA SEQUENCE NLLLDRNQGK CVEGMVEIFD MLLATSSRFR MMNLQGEEFV CLKSIILLNS DATA SEQUENCE GVYTFLSSTL KSLEEKDHIH RVLDKITDTL IHLMAKAGLT LQQQHQRLAQ DATA SEQUENCE LLLILSHIRH MSNKGMEHLY SMKCXXVVPL YDLLLEMLDA HRLHA 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 307 A HA 0.000 nan 4.320 nan 0.000 0.244 307 A C 0.000 177.586 177.584 0.003 0.000 1.274 307 A CA 0.000 52.053 52.037 0.027 0.000 0.836 307 A CB 0.000 19.002 19.000 0.003 0.000 0.831 308 L N -0.314 120.920 121.223 0.017 0.000 3.141 308 L HA 0.579 4.921 4.340 0.003 0.000 0.267 308 L C 1.023 177.895 176.870 0.004 0.000 1.281 308 L CA 0.893 55.735 54.840 0.004 0.000 1.037 308 L CB 0.656 42.723 42.059 0.014 0.000 1.407 308 L HN 0.259 nan 8.230 nan 0.000 0.566 309 S N -0.832 114.868 115.700 -0.001 0.000 2.661 309 S HA 0.305 4.777 4.470 0.003 0.000 0.275 309 S C 0.243 174.834 174.600 -0.014 0.000 1.075 309 S CA -0.175 58.021 58.200 -0.005 0.000 1.251 309 S CB 0.245 63.445 63.200 0.000 0.000 1.167 309 S HN 0.166 nan 8.310 nan 0.000 0.648 310 L N 4.275 125.488 121.223 -0.017 0.000 2.410 310 L HA 0.364 4.706 4.340 0.003 0.000 0.273 310 L C 1.134 177.979 176.870 -0.042 0.000 1.152 310 L CA 0.608 55.433 54.840 -0.025 0.000 0.855 310 L CB 0.911 42.957 42.059 -0.022 0.000 1.129 310 L HN 0.452 nan 8.230 nan 0.000 0.463 311 T N 0.840 115.362 114.554 -0.054 0.000 2.701 311 T HA 0.266 4.618 4.350 0.003 0.000 0.303 311 T C 1.413 176.042 174.700 -0.118 0.000 1.030 311 T CA -0.080 61.965 62.100 -0.092 0.000 1.010 311 T CB 0.538 69.344 68.868 -0.104 0.000 1.007 311 T HN 0.655 nan 8.240 nan 0.000 0.532 312 A N 0.405 123.099 122.820 -0.210 0.000 1.940 312 A HA -0.117 4.206 4.320 0.003 0.000 0.219 312 A C 2.155 179.659 177.584 -0.135 0.000 1.176 312 A CA 1.809 53.712 52.037 -0.223 0.000 0.631 312 A CB -1.004 17.707 19.000 -0.482 0.000 0.814 312 A HN 0.934 nan 8.150 nan 0.000 0.446 313 D N -0.584 119.719 120.400 -0.160 0.000 2.183 313 D HA -0.103 4.540 4.640 0.003 0.000 0.203 313 D C 2.224 178.516 176.300 -0.013 0.000 0.969 313 D CA 1.241 55.224 54.000 -0.027 0.000 0.842 313 D CB -0.180 40.616 40.800 -0.006 0.000 0.957 313 D HN 0.686 nan 8.370 nan 0.000 0.484 314 Q N -0.233 119.547 119.800 -0.033 0.000 2.172 314 Q HA -0.081 4.261 4.340 0.003 0.000 0.200 314 Q C 2.046 178.036 176.000 -0.016 0.000 0.964 314 Q CA 0.644 56.436 55.803 -0.018 0.000 0.855 314 Q CB -0.109 28.616 28.738 -0.022 0.000 0.918 314 Q HN 0.183 nan 8.270 nan 0.000 0.444 315 M N 0.967 120.552 119.600 -0.025 0.000 2.099 315 M HA -0.112 4.370 4.480 0.003 0.000 0.262 315 M C 1.961 178.253 176.300 -0.013 0.000 1.067 315 M CA 1.414 56.700 55.300 -0.024 0.000 1.124 315 M CB -0.256 32.326 32.600 -0.030 0.000 1.353 315 M HN -0.020 nan 8.290 nan 0.000 0.410 316 V N -0.674 119.242 119.914 0.003 0.000 2.295 316 V HA -0.247 3.875 4.120 0.003 0.000 0.246 316 V C 2.519 178.624 176.094 0.018 0.000 1.049 316 V CA 2.116 64.426 62.300 0.016 0.000 1.024 316 V CB -1.178 30.671 31.823 0.044 0.000 0.648 316 V HN 0.626 nan 8.190 nan 0.000 0.447 317 S N -0.689 115.023 115.700 0.019 0.000 2.368 317 S HA -0.123 4.349 4.470 0.003 0.000 0.224 317 S C 2.173 176.782 174.600 0.016 0.000 1.029 317 S CA 1.347 59.559 58.200 0.021 0.000 0.988 317 S CB -0.329 62.883 63.200 0.020 0.000 0.838 317 S HN 0.623 nan 8.310 nan 0.000 0.462 318 A N 1.256 124.078 122.820 0.003 0.000 1.902 318 A HA -0.010 4.312 4.320 0.003 0.000 0.217 318 A C 2.125 179.705 177.584 -0.006 0.000 1.181 318 A CA 1.247 53.281 52.037 -0.006 0.000 0.623 318 A CB -0.673 18.314 19.000 -0.022 0.000 0.818 318 A HN 0.539 nan 8.150 nan 0.000 0.443 319 L N -0.912 120.309 121.223 -0.005 0.000 2.044 319 L HA -0.132 4.210 4.340 0.003 0.000 0.205 319 L C 2.537 179.443 176.870 0.061 0.000 1.075 319 L CA 1.024 55.870 54.840 0.011 0.000 0.747 319 L CB -0.561 41.495 42.059 -0.005 0.000 0.903 319 L HN 0.368 nan 8.230 nan 0.000 0.435 320 L N -0.544 120.708 121.223 0.048 0.000 2.083 320 L HA -0.225 4.117 4.340 0.003 0.000 0.209 320 L C 2.177 179.096 176.870 0.081 0.000 1.083 320 L CA 0.968 55.848 54.840 0.067 0.000 0.752 320 L CB -0.652 41.439 42.059 0.053 0.000 0.899 320 L HN 0.244 nan 8.230 nan 0.000 0.433 321 D N 0.442 120.880 120.400 0.063 0.000 2.144 321 D HA -0.156 4.486 4.640 0.003 0.000 0.199 321 D C 2.189 178.544 176.300 0.092 0.000 0.984 321 D CA 1.576 55.615 54.000 0.065 0.000 0.834 321 D CB 0.005 40.831 40.800 0.044 0.000 0.955 321 D HN 0.338 nan 8.370 nan 0.000 0.465 322 A N 0.589 123.472 122.820 0.106 0.000 2.167 322 A HA -0.067 4.255 4.320 0.003 0.000 0.214 322 A C 0.952 178.733 177.584 0.329 0.000 1.151 322 A CA 0.166 52.297 52.037 0.156 0.000 0.735 322 A CB -0.078 18.947 19.000 0.041 0.000 0.802 322 A HN -0.076 nan 8.150 nan 0.000 0.467 323 E N 1.530 121.893 120.200 0.272 0.000 2.708 323 E HA 0.052 4.404 4.350 0.003 0.000 0.260 323 E C -1.986 174.717 176.600 0.172 0.000 0.937 323 E CA -1.415 55.115 56.400 0.217 0.000 0.953 323 E CB 0.313 30.100 29.700 0.146 0.000 0.915 323 E HN 0.394 nan 8.360 nan 0.000 0.487 324 P HA 0.287 nan 4.420 nan 0.000 0.276 324 P C -2.408 174.918 177.300 0.044 0.000 1.261 324 P CA -1.166 61.992 63.100 0.096 0.000 0.800 324 P CB -0.201 31.520 31.700 0.035 0.000 1.066 325 P HA 0.266 nan 4.420 nan 0.000 0.276 325 P C -0.131 177.115 177.300 -0.090 0.000 1.244 325 P CA -0.200 62.880 63.100 -0.033 0.000 0.801 325 P CB 0.628 32.292 31.700 -0.060 0.000 1.006 326 I N 1.865 122.395 120.570 -0.068 0.000 2.396 326 I HA 0.190 4.362 4.170 0.003 0.000 0.289 326 I C 0.693 176.724 176.117 -0.143 0.000 1.056 326 I CA -0.250 60.982 61.300 -0.113 0.000 1.365 326 I CB -0.145 37.778 38.000 -0.128 0.000 1.407 326 I HN 0.172 nan 8.210 nan 0.000 0.509 327 L N 6.309 127.437 121.223 -0.158 0.000 2.358 327 L HA 0.466 4.808 4.340 0.003 0.000 0.268 327 L C -0.671 176.111 176.870 -0.147 0.000 1.032 327 L CA -0.874 53.913 54.840 -0.089 0.000 0.805 327 L CB 1.047 43.068 42.059 -0.065 0.000 1.253 327 L HN 0.346 nan 8.230 nan 0.000 0.452 328 Y N -0.281 120.031 120.300 0.019 0.000 2.419 328 Y HA 0.248 4.800 4.550 0.003 0.000 0.328 328 Y C 0.693 176.646 175.900 0.088 0.000 1.162 328 Y CA 0.010 58.141 58.100 0.052 0.000 1.174 328 Y CB 2.004 40.485 38.460 0.035 0.000 1.228 328 Y HN 0.491 nan 8.280 nan 0.000 0.473 329 S N 1.192 117.071 115.700 0.298 0.000 2.585 329 S HA 0.127 4.599 4.470 0.003 0.000 0.273 329 S C -0.425 174.385 174.600 0.351 0.000 1.339 329 S CA -0.457 57.927 58.200 0.307 0.000 1.028 329 S CB 0.247 63.653 63.200 0.343 0.000 0.906 329 S HN 0.699 nan 8.310 nan 0.000 0.528 330 E N 2.914 123.298 120.200 0.308 0.000 2.183 330 E HA 0.387 4.739 4.350 0.003 0.000 0.250 330 E C -1.603 175.173 176.600 0.293 0.000 0.901 330 E CA -0.477 56.054 56.400 0.218 0.000 0.741 330 E CB 0.821 30.600 29.700 0.132 0.000 1.182 330 E HN 0.644 nan 8.360 nan 0.000 0.425 331 Y N -0.254 120.087 120.300 0.069 0.000 2.521 331 Y HA 0.317 4.869 4.550 0.003 0.000 0.332 331 Y C -0.876 175.061 175.900 0.061 0.000 1.121 331 Y CA -1.435 56.705 58.100 0.066 0.000 1.037 331 Y CB 0.975 39.491 38.460 0.094 0.000 1.330 331 Y HN 0.064 nan 8.280 nan 0.000 0.452 332 D N 5.740 126.104 120.400 -0.061 0.000 2.382 332 D HA 0.096 4.738 4.640 0.003 0.000 0.259 332 D C -1.691 174.517 176.300 -0.154 0.000 1.224 332 D CA -1.262 52.657 54.000 -0.134 0.000 0.894 332 D CB 1.558 42.344 40.800 -0.023 0.000 1.127 332 D HN 0.524 nan 8.370 nan 0.000 0.487 333 P HA -0.020 nan 4.420 nan 0.000 0.249 333 P C 0.991 178.287 177.300 -0.007 0.000 1.229 333 P CA 0.415 63.420 63.100 -0.158 0.000 0.788 333 P CB 0.107 31.662 31.700 -0.243 0.000 1.072 334 T N -4.386 110.161 114.554 -0.012 0.000 3.057 334 T HA 0.222 4.574 4.350 0.003 0.000 0.254 334 T C 1.118 175.845 174.700 0.045 0.000 1.094 334 T CA 0.042 62.150 62.100 0.013 0.000 1.088 334 T CB -0.488 68.377 68.868 -0.005 0.000 0.934 334 T HN 0.054 nan 8.240 nan 0.000 0.497 335 R N 2.119 122.663 120.500 0.073 0.000 2.643 335 R HA 0.794 5.136 4.340 0.003 0.000 0.272 335 R C -2.755 173.633 176.300 0.146 0.000 0.995 335 R CA -2.121 54.035 56.100 0.093 0.000 1.032 335 R CB -0.975 29.376 30.300 0.085 0.000 1.126 335 R HN 0.444 nan 8.270 nan 0.000 0.505 336 P HA 0.215 nan 4.420 nan 0.000 0.274 336 P C -0.252 177.165 177.300 0.196 0.000 1.237 336 P CA -0.437 62.753 63.100 0.151 0.000 0.793 336 P CB 0.547 32.304 31.700 0.095 0.000 0.977 337 F N 1.052 121.028 119.950 0.042 0.000 2.710 337 F HA -0.016 4.513 4.527 0.003 0.000 0.298 337 F C 1.902 177.697 175.800 -0.009 0.000 1.137 337 F CA 0.790 58.794 58.000 0.007 0.000 1.444 337 F CB -0.141 38.853 39.000 -0.009 0.000 1.111 337 F HN 0.147 nan 8.300 nan 0.000 0.580 338 S N -0.679 115.018 115.700 -0.004 0.000 2.522 338 S HA -0.119 4.354 4.470 0.003 0.000 0.227 338 S C 1.711 176.228 174.600 -0.139 0.000 0.986 338 S CA 0.720 58.868 58.200 -0.087 0.000 0.929 338 S CB -0.177 63.018 63.200 -0.008 0.000 0.769 338 S HN 0.487 nan 8.310 nan 0.000 0.529 339 E N 0.808 120.937 120.200 -0.119 0.000 2.447 339 E HA 0.300 4.652 4.350 0.003 0.000 0.195 339 E C 0.409 176.931 176.600 -0.131 0.000 1.028 339 E CA -0.084 56.262 56.400 -0.090 0.000 0.876 339 E CB 0.265 29.949 29.700 -0.027 0.000 0.885 339 E HN 0.452 nan 8.360 nan 0.000 0.500 340 A N 0.385 123.058 122.820 -0.245 0.000 2.301 340 A HA 0.383 4.705 4.320 0.003 0.000 0.312 340 A C -0.198 177.206 177.584 -0.300 0.000 1.182 340 A CA -0.419 51.469 52.037 -0.250 0.000 0.826 340 A CB 1.395 20.225 19.000 -0.283 0.000 1.134 340 A HN 0.081 nan 8.150 nan 0.000 0.501 341 S N 2.676 118.267 115.700 -0.182 0.000 2.443 341 S HA 0.133 4.605 4.470 0.003 0.000 0.284 341 S C 1.202 175.701 174.600 -0.169 0.000 1.206 341 S CA -0.248 57.858 58.200 -0.156 0.000 1.074 341 S CB -0.425 62.721 63.200 -0.091 0.000 0.963 341 S HN 0.700 nan 8.310 nan 0.000 0.501 342 M N 5.269 124.752 119.600 -0.195 0.000 2.108 342 M HA -0.129 4.353 4.480 0.003 0.000 0.261 342 M C 1.878 178.117 176.300 -0.102 0.000 1.066 342 M CA 1.759 56.970 55.300 -0.148 0.000 1.107 342 M CB -0.162 32.374 32.600 -0.106 0.000 1.356 342 M HN 0.816 nan 8.290 nan 0.000 0.406 343 M N -0.111 119.445 119.600 -0.074 0.000 2.175 343 M HA 0.006 4.488 4.480 0.003 0.000 0.264 343 M C 1.894 178.177 176.300 -0.029 0.000 1.063 343 M CA 1.937 57.214 55.300 -0.038 0.000 1.119 343 M CB -0.917 31.672 32.600 -0.020 0.000 1.377 343 M HN 0.316 nan 8.290 nan 0.000 0.415 344 G N -0.009 108.768 108.800 -0.038 0.000 2.418 344 G HA2 -0.177 3.785 3.960 0.003 0.000 0.217 344 G HA3 -0.177 3.785 3.960 0.003 0.000 0.217 344 G C 1.539 176.432 174.900 -0.012 0.000 1.158 344 G CA 0.960 46.048 45.100 -0.020 0.000 0.771 344 G HN 0.466 nan 8.290 nan 0.000 0.545 345 L N -0.150 121.051 121.223 -0.035 0.000 2.017 345 L HA -0.042 4.300 4.340 0.003 0.000 0.208 345 L C 2.966 179.821 176.870 -0.025 0.000 1.073 345 L CA 0.829 55.656 54.840 -0.022 0.000 0.745 345 L CB -0.356 41.662 42.059 -0.067 0.000 0.894 345 L HN 0.226 nan 8.230 nan 0.000 0.432 346 L N -1.250 119.930 121.223 -0.072 0.000 2.056 346 L HA -0.169 4.173 4.340 0.003 0.000 0.207 346 L C 2.583 179.464 176.870 0.018 0.000 1.078 346 L CA 1.317 56.108 54.840 -0.082 0.000 0.749 346 L CB -0.873 41.090 42.059 -0.160 0.000 0.901 346 L HN 0.234 nan 8.230 nan 0.000 0.433 347 T N -0.522 114.048 114.554 0.027 0.000 2.708 347 T HA -0.163 4.189 4.350 0.003 0.000 0.266 347 T C 1.770 176.505 174.700 0.057 0.000 1.037 347 T CA 1.346 63.480 62.100 0.057 0.000 1.146 347 T CB -0.261 68.633 68.868 0.043 0.000 0.865 347 T HN 0.318 nan 8.240 nan 0.000 0.435 348 N N 0.908 119.636 118.700 0.046 0.000 2.188 348 N HA -0.055 4.687 4.740 0.003 0.000 0.184 348 N C 1.798 177.351 175.510 0.071 0.000 1.018 348 N CA 0.695 53.778 53.050 0.054 0.000 0.858 348 N CB -0.226 38.294 38.487 0.054 0.000 0.989 348 N HN 0.154 nan 8.380 nan 0.000 0.426 349 L N 1.758 123.027 121.223 0.076 0.000 2.017 349 L HA -0.039 4.303 4.340 0.003 0.000 0.208 349 L C 2.330 179.260 176.870 0.101 0.000 1.073 349 L CA 1.511 56.405 54.840 0.090 0.000 0.745 349 L CB -1.431 40.683 42.059 0.092 0.000 0.894 349 L HN 0.034 nan 8.230 nan 0.000 0.432 350 A N -0.710 122.179 122.820 0.115 0.000 1.883 350 A HA -0.234 4.088 4.320 0.003 0.000 0.217 350 A C 1.986 179.637 177.584 0.112 0.000 1.186 350 A CA 1.851 53.977 52.037 0.148 0.000 0.624 350 A CB -0.791 18.329 19.000 0.201 0.000 0.822 350 A HN 0.499 nan 8.150 nan 0.000 0.444 351 D N -0.591 119.852 120.400 0.071 0.000 2.133 351 D HA -0.147 4.495 4.640 0.003 0.000 0.195 351 D C 2.125 178.461 176.300 0.060 0.000 0.997 351 D CA 1.255 55.274 54.000 0.032 0.000 0.840 351 D CB -0.312 40.500 40.800 0.021 0.000 0.947 351 D HN 0.441 nan 8.370 nan 0.000 0.452 352 R N 0.312 120.867 120.500 0.091 0.000 2.148 352 R HA -0.006 4.336 4.340 0.003 0.000 0.223 352 R C 2.037 178.462 176.300 0.207 0.000 1.088 352 R CA 0.589 56.770 56.100 0.135 0.000 0.985 352 R CB 0.075 30.455 30.300 0.134 0.000 0.880 352 R HN 0.300 nan 8.270 nan 0.000 0.451 353 E N 0.347 120.636 120.200 0.148 0.000 2.208 353 E HA -0.162 4.191 4.350 0.003 0.000 0.193 353 E C 1.725 178.428 176.600 0.173 0.000 0.988 353 E CA 0.464 56.953 56.400 0.149 0.000 0.828 353 E CB 0.066 29.823 29.700 0.094 0.000 0.763 353 E HN 0.093 nan 8.360 nan 0.000 0.478 354 L N 0.722 122.019 121.223 0.124 0.000 2.042 354 L HA -0.193 4.150 4.340 0.003 0.000 0.210 354 L C 2.154 179.069 176.870 0.074 0.000 1.076 354 L CA 1.403 56.290 54.840 0.079 0.000 0.749 354 L CB -0.330 41.720 42.059 -0.016 0.000 0.893 354 L HN -0.044 nan 8.230 nan 0.000 0.432 355 V N -0.658 119.295 119.914 0.065 0.000 2.287 355 V HA -0.355 3.767 4.120 0.003 0.000 0.248 355 V C 2.498 178.570 176.094 -0.037 0.000 1.053 355 V CA 2.172 64.461 62.300 -0.018 0.000 1.027 355 V CB -1.303 30.469 31.823 -0.085 0.000 0.646 355 V HN 0.558 nan 8.190 nan 0.000 0.447 356 H N -0.797 118.308 119.070 0.058 0.000 2.457 356 H HA -0.077 4.481 4.556 0.003 0.000 0.294 356 H C 2.236 177.629 175.328 0.109 0.000 1.064 356 H CA 1.846 57.939 56.048 0.076 0.000 1.330 356 H CB -0.011 29.788 29.762 0.061 0.000 1.395 356 H HN 0.430 nan 8.280 nan 0.000 0.541 357 M N 0.616 120.335 119.600 0.199 0.000 2.132 357 M HA -0.125 4.357 4.480 0.003 0.000 0.263 357 M C 1.906 178.365 176.300 0.265 0.000 1.065 357 M CA 1.221 56.641 55.300 0.200 0.000 1.122 357 M CB 0.066 32.745 32.600 0.132 0.000 1.365 357 M HN 0.076 nan 8.290 nan 0.000 0.411 358 I N 1.501 122.160 120.570 0.148 0.000 2.264 358 I HA -0.320 3.852 4.170 0.003 0.000 0.248 358 I C 1.703 177.871 176.117 0.084 0.000 1.111 358 I CA 1.467 62.824 61.300 0.095 0.000 1.382 358 I CB -1.635 36.394 38.000 0.048 0.000 1.060 358 I HN 0.430 nan 8.210 nan 0.000 0.418 359 N N -0.095 118.664 118.700 0.098 0.000 2.216 359 N HA -0.208 4.534 4.740 0.003 0.000 0.183 359 N C 1.567 177.146 175.510 0.115 0.000 1.017 359 N CA 0.972 54.072 53.050 0.083 0.000 0.861 359 N CB -0.655 37.872 38.487 0.068 0.000 0.986 359 N HN 0.517 nan 8.380 nan 0.000 0.428 360 W N 2.227 123.515 121.300 -0.020 0.000 2.335 360 W HA -0.088 4.577 4.660 0.008 0.000 0.311 360 W C 2.208 178.663 176.519 -0.107 0.000 1.213 360 W CA 2.295 59.615 57.345 -0.041 0.000 1.274 360 W CB -0.468 28.973 29.460 -0.033 0.000 1.148 360 W HN 0.055 nan 8.180 nan 0.000 0.498 361 A N 0.687 123.340 122.820 -0.278 0.000 1.972 361 A HA -0.181 4.141 4.320 0.003 0.000 0.219 361 A C 1.933 179.162 177.584 -0.591 0.000 1.169 361 A CA 1.791 53.297 52.037 -0.884 0.000 0.635 361 A CB -0.675 17.814 19.000 -0.851 0.000 0.810 361 A HN 0.438 nan 8.150 nan 0.000 0.446 362 K N -0.574 119.722 120.400 -0.173 0.000 2.365 362 K HA -0.035 4.287 4.320 0.003 0.000 0.199 362 K C 1.467 178.043 176.600 -0.040 0.000 1.045 362 K CA 0.866 57.183 56.287 0.051 0.000 0.962 362 K CB -0.043 32.502 32.500 0.074 0.000 0.759 362 K HN 0.426 nan 8.250 nan 0.000 0.469 363 R N 0.671 121.067 120.500 -0.174 0.000 2.334 363 R HA 0.120 4.462 4.340 0.003 0.000 0.216 363 R C -0.028 176.130 176.300 -0.236 0.000 0.905 363 R CA -0.113 55.896 56.100 -0.151 0.000 1.064 363 R CB 0.485 30.724 30.300 -0.102 0.000 1.046 363 R HN -0.111 nan 8.270 nan 0.000 0.508 364 V N 3.835 123.518 119.914 -0.385 0.000 2.508 364 V HA 0.112 4.234 4.120 0.003 0.000 0.281 364 V C -2.059 173.958 176.094 -0.128 0.000 1.041 364 V CA -1.804 60.278 62.300 -0.364 0.000 1.016 364 V CB 0.944 32.411 31.823 -0.593 0.000 0.984 364 V HN -0.027 nan 8.190 nan 0.000 0.478 365 P HA 0.117 nan 4.420 nan 0.000 0.256 365 P C 0.982 178.298 177.300 0.026 0.000 1.173 365 P CA 1.645 64.731 63.100 -0.024 0.000 0.768 365 P CB 0.223 31.902 31.700 -0.036 0.000 0.758 366 G N 2.928 111.784 108.800 0.093 0.000 2.234 366 G HA2 -0.369 3.593 3.960 0.003 0.000 0.235 366 G HA3 -0.369 3.593 3.960 0.003 0.000 0.235 366 G C 0.806 175.857 174.900 0.251 0.000 0.997 366 G CA 0.118 45.352 45.100 0.224 0.000 0.623 366 G HN 0.489 nan 8.290 nan 0.000 0.514 367 F N 2.226 122.180 119.950 0.006 0.000 2.186 367 F HA 0.082 4.609 4.527 0.001 0.000 0.299 367 F C 2.546 178.341 175.800 -0.007 0.000 1.090 367 F CA 2.504 60.496 58.000 -0.013 0.000 1.307 367 F CB 0.005 38.941 39.000 -0.107 0.000 1.019 367 F HN 0.354 nan 8.300 nan 0.000 0.489 368 V N -2.842 117.077 119.914 0.008 0.000 3.306 368 V HA -0.054 4.068 4.120 0.003 0.000 0.264 368 V C 1.368 177.378 176.094 -0.140 0.000 1.149 368 V CA 1.259 63.502 62.300 -0.095 0.000 1.143 368 V CB -0.837 30.985 31.823 -0.001 0.000 0.767 368 V HN 0.116 nan 8.190 nan 0.000 0.476 369 D N 0.960 121.282 120.400 -0.130 0.000 2.348 369 D HA 0.125 4.767 4.640 0.003 0.000 0.216 369 D C 0.911 177.053 176.300 -0.264 0.000 0.970 369 D CA 0.526 54.403 54.000 -0.205 0.000 0.889 369 D CB -0.004 40.616 40.800 -0.300 0.000 0.912 369 D HN 0.424 nan 8.370 nan 0.000 0.524 370 L N 0.792 121.859 121.223 -0.258 0.000 2.466 370 L HA 0.131 4.473 4.340 0.003 0.000 0.257 370 L C 1.251 177.991 176.870 -0.217 0.000 1.189 370 L CA -0.475 54.214 54.840 -0.252 0.000 0.813 370 L CB 0.562 42.430 42.059 -0.318 0.000 1.118 370 L HN -0.030 nan 8.230 nan 0.000 0.471 371 T N -1.559 112.899 114.554 -0.160 0.000 2.898 371 T HA 0.174 4.526 4.350 0.003 0.000 0.301 371 T C 1.389 176.042 174.700 -0.078 0.000 1.049 371 T CA -0.684 61.360 62.100 -0.092 0.000 1.095 371 T CB 0.741 69.588 68.868 -0.035 0.000 0.976 371 T HN 0.436 nan 8.240 nan 0.000 0.539 372 L N 0.761 121.962 121.223 -0.035 0.000 2.012 372 L HA -0.147 4.195 4.340 0.003 0.000 0.210 372 L C 2.716 179.602 176.870 0.026 0.000 1.073 372 L CA 2.488 57.314 54.840 -0.023 0.000 0.748 372 L CB -1.081 40.980 42.059 0.002 0.000 0.891 372 L HN 0.945 nan 8.230 nan 0.000 0.431 373 H N 0.242 119.323 119.070 0.019 0.000 2.353 373 H HA -0.217 4.341 4.556 0.003 0.000 0.298 373 H C 1.844 177.269 175.328 0.162 0.000 1.103 373 H CA 2.209 58.325 56.048 0.113 0.000 1.293 373 H CB 0.009 29.856 29.762 0.143 0.000 1.372 373 H HN 0.246 nan 8.280 nan 0.000 0.501 374 D N -0.019 120.411 120.400 0.049 0.000 2.144 374 D HA -0.120 4.522 4.640 0.003 0.000 0.200 374 D C 2.210 178.592 176.300 0.136 0.000 0.978 374 D CA 1.024 55.095 54.000 0.118 0.000 0.833 374 D CB -0.221 40.566 40.800 -0.022 0.000 0.961 374 D HN 0.606 nan 8.370 nan 0.000 0.470 375 Q N 0.070 119.834 119.800 -0.059 0.000 2.084 375 Q HA -0.085 4.257 4.340 0.003 0.000 0.202 375 Q C 2.315 178.407 176.000 0.155 0.000 0.978 375 Q CA 0.840 56.593 55.803 -0.082 0.000 0.844 375 Q CB 0.119 28.656 28.738 -0.335 0.000 0.898 375 Q HN 0.164 nan 8.270 nan 0.000 0.426 376 V N 0.060 119.972 119.914 -0.003 0.000 2.358 376 V HA -0.271 3.851 4.120 0.003 0.000 0.246 376 V C 2.078 178.142 176.094 -0.050 0.000 1.047 376 V CA 2.219 64.441 62.300 -0.131 0.000 1.035 376 V CB -0.684 30.833 31.823 -0.510 0.000 0.658 376 V HN 0.427 nan 8.190 nan 0.000 0.452 377 H N 0.136 119.171 119.070 -0.058 0.000 2.321 377 H HA -0.112 4.446 4.556 0.003 0.000 0.300 377 H C 2.070 177.421 175.328 0.038 0.000 1.087 377 H CA 1.908 57.967 56.048 0.019 0.000 1.319 377 H CB -0.185 29.583 29.762 0.010 0.000 1.379 377 H HN 0.297 nan 8.280 nan 0.000 0.501 378 L N -0.355 120.924 121.223 0.094 0.000 2.046 378 L HA -0.167 4.175 4.340 0.003 0.000 0.208 378 L C 2.539 179.448 176.870 0.065 0.000 1.077 378 L CA 1.151 56.038 54.840 0.078 0.000 0.747 378 L CB -0.429 41.828 42.059 0.330 0.000 0.896 378 L HN 0.330 nan 8.230 nan 0.000 0.432 379 L N -0.284 121.025 121.223 0.143 0.000 2.093 379 L HA -0.214 4.128 4.340 0.003 0.000 0.208 379 L C 2.610 179.593 176.870 0.188 0.000 1.085 379 L CA 1.228 56.161 54.840 0.156 0.000 0.755 379 L CB -0.322 41.829 42.059 0.153 0.000 0.904 379 L HN 0.307 nan 8.230 nan 0.000 0.435 380 E N -0.754 119.509 120.200 0.106 0.000 2.204 380 E HA -0.228 4.124 4.350 0.003 0.000 0.195 380 E C 2.186 178.919 176.600 0.221 0.000 0.990 380 E CA 1.409 57.922 56.400 0.187 0.000 0.821 380 E CB 0.010 29.781 29.700 0.119 0.000 0.750 380 E HN 0.534 nan 8.360 nan 0.000 0.477 381 C N -0.216 119.078 119.300 -0.010 0.000 2.485 381 C HA 0.243 4.705 4.460 0.003 0.000 0.278 381 C C 2.470 177.416 174.990 -0.074 0.000 1.356 381 C CA 0.750 59.716 59.018 -0.086 0.000 1.747 381 C CB -0.253 27.334 27.740 -0.255 0.000 2.001 381 C HN 0.601 nan 8.230 nan 0.000 0.501 382 A N 0.291 123.106 122.820 -0.009 0.000 2.288 382 A HA 0.100 4.422 4.320 0.003 0.000 0.216 382 A C 1.875 179.426 177.584 -0.056 0.000 1.199 382 A CA 0.095 52.102 52.037 -0.049 0.000 0.891 382 A CB -0.609 18.395 19.000 0.007 0.000 0.923 382 A HN 0.812 nan 8.150 nan 0.000 0.500 383 W N -0.302 120.992 121.300 -0.010 0.000 2.321 383 W HA -0.219 4.443 4.660 0.003 0.000 0.306 383 W C 1.153 177.668 176.519 -0.006 0.000 1.217 383 W CA 1.337 58.681 57.345 -0.001 0.000 1.257 383 W CB -1.087 28.381 29.460 0.014 0.000 1.145 383 W HN 0.279 nan 8.180 nan 0.000 0.509 384 L N 1.935 122.392 121.223 -1.276 0.000 2.056 384 L HA -0.106 4.237 4.340 0.003 0.000 0.207 384 L C 2.608 179.213 176.870 -0.442 0.000 1.078 384 L CA 2.110 56.298 54.840 -1.087 0.000 0.749 384 L CB -1.120 40.125 42.059 -1.356 0.000 0.901 384 L HN 0.009 nan 8.230 nan 0.000 0.433 385 E N -0.493 119.499 120.200 -0.346 0.000 2.085 385 E HA -0.256 4.096 4.350 0.003 0.000 0.194 385 E C 2.247 178.781 176.600 -0.109 0.000 0.994 385 E CA 1.717 58.010 56.400 -0.179 0.000 0.801 385 E CB -0.232 29.385 29.700 -0.138 0.000 0.743 385 E HN 0.540 nan 8.360 nan 0.000 0.453 386 I N 0.900 121.407 120.570 -0.105 0.000 2.252 386 I HA -0.269 3.903 4.170 0.003 0.000 0.245 386 I C 2.366 178.435 176.117 -0.081 0.000 1.102 386 I CA 0.875 62.111 61.300 -0.107 0.000 1.385 386 I CB -0.170 37.766 38.000 -0.106 0.000 1.064 386 I HN 0.115 nan 8.210 nan 0.000 0.414 387 L N -0.256 120.949 121.223 -0.030 0.000 2.012 387 L HA -0.259 4.083 4.340 0.003 0.000 0.210 387 L C 2.651 179.525 176.870 0.007 0.000 1.073 387 L CA 1.660 56.511 54.840 0.019 0.000 0.748 387 L CB -0.400 41.713 42.059 0.090 0.000 0.891 387 L HN 0.304 nan 8.230 nan 0.000 0.431 388 M N -0.985 118.600 119.600 -0.026 0.000 2.175 388 M HA -0.218 4.264 4.480 0.003 0.000 0.264 388 M C 2.312 178.631 176.300 0.033 0.000 1.063 388 M CA 1.616 56.903 55.300 -0.023 0.000 1.119 388 M CB -0.152 32.414 32.600 -0.057 0.000 1.377 388 M HN 0.244 nan 8.290 nan 0.000 0.415 389 I N -0.003 120.612 120.570 0.076 0.000 2.439 389 I HA -0.130 4.042 4.170 0.003 0.000 0.251 389 I C 2.151 178.484 176.117 0.361 0.000 1.139 389 I CA 1.090 62.530 61.300 0.234 0.000 1.438 389 I CB -0.278 37.856 38.000 0.223 0.000 1.085 389 I HN 0.268 nan 8.210 nan 0.000 0.427 390 G N 1.109 110.053 108.800 0.239 0.000 2.418 390 G HA2 -0.289 3.673 3.960 0.003 0.000 0.217 390 G HA3 -0.289 3.673 3.960 0.003 0.000 0.217 390 G C 1.552 176.522 174.900 0.117 0.000 1.158 390 G CA 0.803 46.051 45.100 0.247 0.000 0.771 390 G HN 0.398 nan 8.290 nan 0.000 0.545 391 L N 0.864 122.098 121.223 0.020 0.000 2.056 391 L HA 0.032 4.374 4.340 0.003 0.000 0.207 391 L C 2.810 179.599 176.870 -0.134 0.000 1.078 391 L CA 1.437 56.203 54.840 -0.123 0.000 0.749 391 L CB -0.508 41.423 42.059 -0.214 0.000 0.901 391 L HN 0.063 nan 8.230 nan 0.000 0.433 392 V N -0.643 119.258 119.914 -0.021 0.000 2.427 392 V HA -0.293 3.829 4.120 0.003 0.000 0.248 392 V C 2.196 178.369 176.094 0.131 0.000 1.051 392 V CA 2.084 64.396 62.300 0.019 0.000 1.048 392 V CB -0.963 30.898 31.823 0.063 0.000 0.666 392 V HN 0.774 nan 8.190 nan 0.000 0.456 393 W N 2.630 123.914 121.300 -0.027 0.000 2.388 393 W HA -0.186 4.477 4.660 0.005 0.000 0.294 393 W C 2.486 178.854 176.519 -0.251 0.000 1.212 393 W CA 1.819 59.024 57.345 -0.233 0.000 1.271 393 W CB -0.062 28.903 29.460 -0.824 0.000 1.126 393 W HN 0.319 nan 8.180 nan 0.000 0.535 394 R N 0.092 120.391 120.500 -0.334 0.000 2.275 394 R HA 0.076 4.418 4.340 0.003 0.000 0.199 394 R C 1.556 177.675 176.300 -0.301 0.000 0.989 394 R CA 1.317 57.161 56.100 -0.428 0.000 1.016 394 R CB -0.718 29.431 30.300 -0.252 0.000 0.918 394 R HN -0.098 nan 8.270 nan 0.000 0.473 395 S N 0.838 116.391 115.700 -0.245 0.000 2.548 395 S HA 0.113 4.585 4.470 0.003 0.000 0.215 395 S C 1.605 176.147 174.600 -0.096 0.000 0.976 395 S CA 0.030 58.127 58.200 -0.173 0.000 0.908 395 S CB 0.010 63.061 63.200 -0.249 0.000 0.781 395 S HN 0.208 nan 8.310 nan 0.000 0.519 396 M N 1.724 121.218 119.600 -0.175 0.000 2.151 396 M HA -0.229 4.253 4.480 0.003 0.000 0.256 396 M C 1.207 177.403 176.300 -0.173 0.000 1.072 396 M CA 1.749 56.949 55.300 -0.166 0.000 1.090 396 M CB -0.431 31.992 32.600 -0.295 0.000 1.294 396 M HN 0.291 nan 8.290 nan 0.000 0.415 397 E N -0.947 119.104 120.200 -0.247 0.000 2.365 397 E HA -0.012 4.340 4.350 0.003 0.000 0.188 397 E C -0.371 175.897 176.600 -0.554 0.000 1.102 397 E CA 0.113 56.300 56.400 -0.355 0.000 0.927 397 E CB -0.164 29.285 29.700 -0.418 0.000 1.073 397 E HN 0.543 nan 8.360 nan 0.000 0.467 398 H N 0.435 119.406 119.070 -0.165 0.000 2.379 398 H HA 0.203 4.760 4.556 0.003 0.000 0.229 398 H C -2.509 172.745 175.328 -0.122 0.000 1.423 398 H CA -2.167 53.798 56.048 -0.138 0.000 1.375 398 H CB 0.343 30.013 29.762 -0.153 0.000 1.592 398 H HN 0.060 nan 8.280 nan 0.000 0.507 399 P HA -0.063 nan 4.420 nan 0.000 0.263 399 P C 1.280 178.561 177.300 -0.031 0.000 1.175 399 P CA 1.459 64.529 63.100 -0.050 0.000 0.761 399 P CB 0.579 32.243 31.700 -0.059 0.000 0.794 400 G N 1.548 110.326 108.800 -0.036 0.000 2.184 400 G HA2 -0.280 3.682 3.960 0.003 0.000 0.264 400 G HA3 -0.280 3.682 3.960 0.003 0.000 0.264 400 G C 0.060 174.946 174.900 -0.023 0.000 0.975 400 G CA 0.263 45.348 45.100 -0.024 0.000 0.642 400 G HN 0.581 nan 8.290 nan 0.000 0.536 401 K N -0.542 119.831 120.400 -0.045 0.000 2.426 401 K HA 0.695 5.017 4.320 0.003 0.000 0.251 401 K C -0.481 176.012 176.600 -0.179 0.000 0.941 401 K CA -0.894 55.348 56.287 -0.074 0.000 0.808 401 K CB 1.973 34.451 32.500 -0.038 0.000 1.265 401 K HN 0.086 nan 8.250 nan 0.000 0.432 402 L N 3.176 124.225 121.223 -0.290 0.000 2.272 402 L HA 0.327 4.669 4.340 0.003 0.000 0.289 402 L C -0.465 176.097 176.870 -0.512 0.000 1.032 402 L CA -0.917 53.605 54.840 -0.530 0.000 0.810 402 L CB 0.962 42.462 42.059 -0.931 0.000 1.205 402 L HN 0.318 nan 8.230 nan 0.000 0.422 403 L N 3.926 124.855 121.223 -0.491 0.000 2.387 403 L HA 0.232 4.574 4.340 0.003 0.000 0.267 403 L C 0.546 177.203 176.870 -0.355 0.000 1.197 403 L CA 0.476 55.074 54.840 -0.403 0.000 1.070 403 L CB -0.336 41.429 42.059 -0.489 0.000 1.349 403 L HN 0.405 nan 8.230 nan 0.000 0.422 404 F N 2.173 122.018 119.950 -0.175 0.000 2.095 404 F HA 0.016 4.545 4.527 0.003 0.000 0.298 404 F C 1.483 177.211 175.800 -0.121 0.000 1.104 404 F CA 1.243 59.171 58.000 -0.120 0.000 1.232 404 F CB -0.297 38.657 39.000 -0.075 0.000 0.987 404 F HN 0.531 nan 8.300 nan 0.000 0.475 405 A N -1.909 120.934 122.820 0.039 0.000 2.587 405 A HA 0.531 4.853 4.320 0.003 0.000 0.293 405 A C -2.078 175.401 177.584 -0.175 0.000 1.087 405 A CA -1.170 50.800 52.037 -0.111 0.000 0.692 405 A CB 0.528 19.495 19.000 -0.054 0.000 1.291 405 A HN -0.147 nan 8.150 nan 0.000 0.407 406 P HA -0.152 nan 4.420 nan 0.000 0.217 406 P C 0.632 177.929 177.300 -0.005 0.000 1.148 406 P CA 1.831 64.796 63.100 -0.224 0.000 0.828 406 P CB 0.058 31.545 31.700 -0.355 0.000 0.783 407 N N -0.937 117.834 118.700 0.119 0.000 2.279 407 N HA 0.113 4.855 4.740 0.003 0.000 0.226 407 N C -0.285 175.343 175.510 0.197 0.000 1.126 407 N CA -0.076 53.120 53.050 0.243 0.000 0.846 407 N CB -0.204 38.527 38.487 0.407 0.000 1.050 407 N HN 0.076 nan 8.380 nan 0.000 0.502 408 L N 0.494 121.766 121.223 0.082 0.000 2.490 408 L HA 0.415 4.757 4.340 0.003 0.000 0.261 408 L C -1.842 175.064 176.870 0.060 0.000 1.232 408 L CA -0.615 54.260 54.840 0.058 0.000 0.892 408 L CB 1.137 43.250 42.059 0.090 0.000 1.085 408 L HN 0.038 nan 8.230 nan 0.000 0.491 409 L N 4.224 125.440 121.223 -0.011 0.000 2.262 409 L HA 0.633 4.975 4.340 0.003 0.000 0.288 409 L C -1.305 175.571 176.870 0.009 0.000 1.035 409 L CA 0.051 54.864 54.840 -0.046 0.000 0.820 409 L CB 0.905 42.902 42.059 -0.103 0.000 1.204 409 L HN 0.443 nan 8.230 nan 0.000 0.424 410 L N 4.164 125.441 121.223 0.091 0.000 2.346 410 L HA 0.541 4.883 4.340 0.003 0.000 0.274 410 L C -0.645 176.311 176.870 0.145 0.000 1.007 410 L CA -0.991 53.956 54.840 0.179 0.000 0.818 410 L CB 2.008 44.311 42.059 0.406 0.000 1.284 410 L HN 0.603 nan 8.230 nan 0.000 0.424 411 D N 0.695 121.205 120.400 0.183 0.000 2.487 411 D HA 0.203 4.845 4.640 0.003 0.000 0.262 411 D C 0.896 177.392 176.300 0.325 0.000 1.130 411 D CA -0.833 53.268 54.000 0.167 0.000 1.038 411 D CB 0.819 41.673 40.800 0.091 0.000 1.142 411 D HN 0.465 nan 8.370 nan 0.000 0.575 412 R N 0.194 120.842 120.500 0.247 0.000 2.091 412 R HA -0.203 4.139 4.340 0.003 0.000 0.238 412 R C 1.002 177.369 176.300 0.113 0.000 1.136 412 R CA 1.755 58.006 56.100 0.251 0.000 0.959 412 R CB -0.470 29.910 30.300 0.134 0.000 0.856 412 R HN 0.457 nan 8.270 nan 0.000 0.437 413 N N 0.151 118.897 118.700 0.077 0.000 2.331 413 N HA -0.108 4.634 4.740 0.003 0.000 0.180 413 N C 1.466 176.982 175.510 0.010 0.000 1.019 413 N CA 1.064 54.129 53.050 0.024 0.000 0.881 413 N CB 0.065 38.568 38.487 0.027 0.000 0.972 413 N HN 0.362 nan 8.380 nan 0.000 0.435 414 Q N -0.771 119.076 119.800 0.077 0.000 2.364 414 Q HA 0.014 4.356 4.340 0.003 0.000 0.209 414 Q C 1.751 177.712 176.000 -0.064 0.000 0.977 414 Q CA 1.023 56.883 55.803 0.095 0.000 0.885 414 Q CB 0.018 28.883 28.738 0.212 0.000 0.941 414 Q HN 0.445 nan 8.270 nan 0.000 0.464 415 G N 0.004 108.579 108.800 -0.375 0.000 2.603 415 G HA2 -0.116 3.846 3.960 0.003 0.000 0.214 415 G HA3 -0.116 3.846 3.960 0.003 0.000 0.214 415 G C 1.060 175.642 174.900 -0.531 0.000 1.140 415 G CA -0.101 44.348 45.100 -1.086 0.000 0.800 415 G HN 0.166 nan 8.290 nan 0.000 0.533 416 K N 0.058 120.288 120.400 -0.283 0.000 2.280 416 K HA -0.077 4.245 4.320 0.003 0.000 0.202 416 K C 2.360 178.889 176.600 -0.119 0.000 1.047 416 K CA 0.906 57.097 56.287 -0.160 0.000 0.942 416 K CB -0.331 32.115 32.500 -0.089 0.000 0.739 416 K HN 0.348 nan 8.250 nan 0.000 0.457 417 C N 0.615 119.844 119.300 -0.118 0.000 2.403 417 C HA -0.050 4.412 4.460 0.003 0.000 0.279 417 C C 1.447 176.391 174.990 -0.078 0.000 1.269 417 C CA -0.089 58.881 59.018 -0.081 0.000 1.774 417 C CB -0.767 26.933 27.740 -0.067 0.000 1.993 417 C HN 0.277 nan 8.230 nan 0.000 0.496 418 V N 1.054 120.912 119.914 -0.094 0.000 2.495 418 V HA 0.380 4.502 4.120 0.003 0.000 0.298 418 V C -0.084 176.013 176.094 0.005 0.000 1.031 418 V CA -0.578 61.699 62.300 -0.038 0.000 0.871 418 V CB 1.342 33.158 31.823 -0.013 0.000 0.988 418 V HN 0.400 nan 8.190 nan 0.000 0.432 419 E N 4.424 124.638 120.200 0.024 0.000 2.868 419 E HA 0.112 4.464 4.350 0.003 0.000 0.246 419 E C 1.167 177.865 176.600 0.164 0.000 0.962 419 E CA 1.295 57.725 56.400 0.049 0.000 0.955 419 E CB 0.045 29.759 29.700 0.024 0.000 0.903 419 E HN 1.587 nan 8.360 nan 0.000 0.524 420 G N 4.158 113.012 108.800 0.090 0.000 2.153 420 G HA2 -0.324 3.638 3.960 0.003 0.000 0.252 420 G HA3 -0.324 3.638 3.960 0.003 0.000 0.252 420 G C 0.518 175.317 174.900 -0.169 0.000 0.994 420 G CA 0.691 45.830 45.100 0.064 0.000 0.698 420 G HN 0.633 nan 8.290 nan 0.000 0.521 421 M N -0.770 118.726 119.600 -0.174 0.000 2.552 421 M HA 0.351 4.833 4.480 0.003 0.000 0.264 421 M C 2.330 178.447 176.300 -0.304 0.000 1.159 421 M CA 1.382 56.468 55.300 -0.356 0.000 1.176 421 M CB 0.142 32.609 32.600 -0.222 0.000 1.327 421 M HN 0.236 nan 8.290 nan 0.000 0.481 422 V N 1.322 121.059 119.914 -0.294 0.000 2.688 422 V HA -0.276 3.846 4.120 0.003 0.000 0.256 422 V C 1.664 177.732 176.094 -0.043 0.000 1.084 422 V CA 2.230 64.406 62.300 -0.206 0.000 1.103 422 V CB -0.501 31.231 31.823 -0.153 0.000 0.688 422 V HN 0.574 nan 8.190 nan 0.000 0.480 423 E N -0.267 119.888 120.200 -0.073 0.000 2.072 423 E HA -0.166 4.186 4.350 0.003 0.000 0.191 423 E C 2.168 178.761 176.600 -0.013 0.000 0.985 423 E CA 1.523 57.900 56.400 -0.039 0.000 0.801 423 E CB -0.113 29.551 29.700 -0.060 0.000 0.750 423 E HN 0.542 nan 8.360 nan 0.000 0.452 424 I N 0.468 121.016 120.570 -0.037 0.000 2.202 424 I HA -0.206 3.966 4.170 0.003 0.000 0.242 424 I C 2.258 178.465 176.117 0.150 0.000 1.091 424 I CA 1.324 62.635 61.300 0.019 0.000 1.368 424 I CB -1.099 36.888 38.000 -0.022 0.000 1.058 424 I HN 0.095 nan 8.210 nan 0.000 0.410 425 F N 1.894 121.821 119.950 -0.038 0.000 2.065 425 F HA -0.305 4.224 4.527 0.004 0.000 0.298 425 F C 2.483 178.263 175.800 -0.035 0.000 1.112 425 F CA 1.430 59.427 58.000 -0.005 0.000 1.212 425 F CB -0.217 38.796 39.000 0.022 0.000 0.975 425 F HN 0.144 nan 8.300 nan 0.000 0.476 426 D N -0.048 120.453 120.400 0.169 0.000 2.149 426 D HA -0.200 4.442 4.640 0.003 0.000 0.198 426 D C 2.239 178.543 176.300 0.007 0.000 0.990 426 D CA 1.370 55.409 54.000 0.065 0.000 0.839 426 D CB -0.320 40.506 40.800 0.043 0.000 0.948 426 D HN 0.305 nan 8.370 nan 0.000 0.460 427 M N -0.194 119.411 119.600 0.007 0.000 2.099 427 M HA -0.088 4.394 4.480 0.003 0.000 0.262 427 M C 2.322 178.580 176.300 -0.070 0.000 1.067 427 M CA 0.903 56.188 55.300 -0.024 0.000 1.124 427 M CB -0.179 32.428 32.600 0.012 0.000 1.353 427 M HN -0.012 nan 8.290 nan 0.000 0.410 428 L N 0.144 121.323 121.223 -0.072 0.000 1.989 428 L HA -0.255 4.087 4.340 0.003 0.000 0.211 428 L C 2.378 179.148 176.870 -0.166 0.000 1.071 428 L CA 1.396 56.155 54.840 -0.135 0.000 0.749 428 L CB -0.803 41.153 42.059 -0.172 0.000 0.890 428 L HN 0.310 nan 8.230 nan 0.000 0.431 429 L N -0.474 120.662 121.223 -0.145 0.000 2.079 429 L HA -0.220 4.122 4.340 0.003 0.000 0.210 429 L C 2.782 179.576 176.870 -0.126 0.000 1.081 429 L CA 1.211 55.970 54.840 -0.134 0.000 0.752 429 L CB -0.710 41.297 42.059 -0.086 0.000 0.896 429 L HN 0.268 nan 8.230 nan 0.000 0.433 430 A N -0.758 121.990 122.820 -0.120 0.000 1.968 430 A HA -0.139 4.183 4.320 0.003 0.000 0.217 430 A C 2.357 179.819 177.584 -0.202 0.000 1.169 430 A CA 1.908 53.862 52.037 -0.138 0.000 0.638 430 A CB -0.732 18.191 19.000 -0.128 0.000 0.812 430 A HN 0.376 nan 8.150 nan 0.000 0.446 431 T N -0.493 113.914 114.554 -0.246 0.000 2.746 431 T HA -0.139 4.213 4.350 0.003 0.000 0.267 431 T C 2.233 176.668 174.700 -0.442 0.000 1.039 431 T CA 1.672 63.538 62.100 -0.390 0.000 1.142 431 T CB -0.356 68.278 68.868 -0.390 0.000 0.866 431 T HN 0.464 nan 8.240 nan 0.000 0.444 432 S N 0.527 116.065 115.700 -0.270 0.000 2.370 432 S HA -0.148 4.324 4.470 0.003 0.000 0.226 432 S C 2.384 176.937 174.600 -0.079 0.000 1.033 432 S CA 1.561 59.675 58.200 -0.143 0.000 1.011 432 S CB -0.596 62.531 63.200 -0.122 0.000 0.852 432 S HN 0.450 nan 8.310 nan 0.000 0.457 433 S N 0.596 116.231 115.700 -0.107 0.000 2.359 433 S HA -0.152 4.320 4.470 0.003 0.000 0.224 433 S C 1.987 176.557 174.600 -0.050 0.000 1.035 433 S CA 1.782 59.937 58.200 -0.074 0.000 1.018 433 S CB -0.408 62.741 63.200 -0.085 0.000 0.876 433 S HN 0.561 nan 8.310 nan 0.000 0.448 434 R N 0.480 120.922 120.500 -0.097 0.000 2.073 434 R HA 0.031 4.373 4.340 0.003 0.000 0.234 434 R C 2.038 178.403 176.300 0.109 0.000 1.134 434 R CA 1.984 58.054 56.100 -0.051 0.000 0.952 434 R CB -1.024 29.184 30.300 -0.153 0.000 0.850 434 R HN 0.570 nan 8.270 nan 0.000 0.433 435 F N 0.037 119.990 119.950 0.004 0.000 2.126 435 F HA -0.214 4.316 4.527 0.004 0.000 0.299 435 F C 2.682 178.493 175.800 0.018 0.000 1.096 435 F CA 1.027 59.052 58.000 0.041 0.000 1.255 435 F CB -0.212 38.836 39.000 0.081 0.000 0.997 435 F HN 0.136 nan 8.300 nan 0.000 0.479 436 R N 0.821 121.424 120.500 0.170 0.000 2.082 436 R HA -0.263 4.080 4.340 0.003 0.000 0.234 436 R C 2.345 178.670 176.300 0.043 0.000 1.136 436 R CA 2.033 58.165 56.100 0.054 0.000 0.935 436 R CB -0.498 29.799 30.300 -0.005 0.000 0.842 436 R HN 0.291 nan 8.270 nan 0.000 0.430 437 M N -0.314 119.310 119.600 0.039 0.000 2.267 437 M HA -0.180 4.302 4.480 0.003 0.000 0.263 437 M C 1.542 177.866 176.300 0.041 0.000 1.063 437 M CA 1.729 57.044 55.300 0.024 0.000 1.090 437 M CB 0.085 32.692 32.600 0.011 0.000 1.392 437 M HN 0.222 nan 8.290 nan 0.000 0.422 438 M N -0.270 119.378 119.600 0.080 0.000 2.502 438 M HA 0.054 4.536 4.480 0.003 0.000 0.243 438 M C 0.333 176.670 176.300 0.061 0.000 1.130 438 M CA 0.107 55.454 55.300 0.079 0.000 1.055 438 M CB -0.066 32.611 32.600 0.128 0.000 1.457 438 M HN 0.402 nan 8.290 nan 0.000 0.488 439 N N 1.918 120.654 118.700 0.060 0.000 2.738 439 N HA -0.169 4.573 4.740 0.003 0.000 0.249 439 N C -0.714 174.832 175.510 0.059 0.000 1.047 439 N CA 0.130 53.207 53.050 0.044 0.000 0.707 439 N CB -1.165 37.336 38.487 0.023 0.000 0.937 439 N HN 0.287 nan 8.380 nan 0.000 0.545 440 L N 0.349 121.620 121.223 0.079 0.000 2.559 440 L HA 0.080 4.422 4.340 0.003 0.000 0.282 440 L C 0.515 177.470 176.870 0.142 0.000 1.232 440 L CA 0.879 55.747 54.840 0.047 0.000 0.885 440 L CB 0.485 42.479 42.059 -0.108 0.000 1.131 440 L HN 0.197 nan 8.230 nan 0.000 0.498 441 Q N 3.181 123.025 119.800 0.073 0.000 2.205 441 Q HA 0.356 4.698 4.340 0.003 0.000 0.249 441 Q C 0.978 176.984 176.000 0.010 0.000 0.948 441 Q CA 0.316 56.183 55.803 0.106 0.000 0.895 441 Q CB 1.409 30.174 28.738 0.045 0.000 1.249 441 Q HN 0.845 nan 8.270 nan 0.000 0.458 442 G N 0.767 109.605 108.800 0.062 0.000 2.443 442 G HA2 -0.231 3.731 3.960 0.003 0.000 0.219 442 G HA3 -0.231 3.731 3.960 0.003 0.000 0.219 442 G C 0.873 175.698 174.900 -0.125 0.000 1.131 442 G CA 0.658 45.666 45.100 -0.155 0.000 0.775 442 G HN 0.492 nan 8.290 nan 0.000 0.547 443 E N 0.568 120.739 120.200 -0.049 0.000 2.112 443 E HA 0.038 4.390 4.350 0.003 0.000 0.190 443 E C 2.405 178.963 176.600 -0.070 0.000 0.979 443 E CA 0.813 57.191 56.400 -0.037 0.000 0.814 443 E CB -0.076 29.620 29.700 -0.006 0.000 0.762 443 E HN 0.565 nan 8.360 nan 0.000 0.460 444 E N -0.123 120.027 120.200 -0.084 0.000 2.046 444 E HA -0.141 4.211 4.350 0.003 0.000 0.190 444 E C 1.807 178.308 176.600 -0.165 0.000 0.982 444 E CA 0.782 57.122 56.400 -0.099 0.000 0.800 444 E CB -0.238 29.414 29.700 -0.079 0.000 0.756 444 E HN 0.233 nan 8.360 nan 0.000 0.449 445 F N 2.076 121.770 119.950 -0.427 0.000 2.161 445 F HA -0.235 4.295 4.527 0.004 0.000 0.300 445 F C 2.138 177.705 175.800 -0.389 0.000 1.089 445 F CA 1.549 59.209 58.000 -0.566 0.000 1.282 445 F CB -0.299 38.014 39.000 -1.146 0.000 1.010 445 F HN -0.094 nan 8.300 nan 0.000 0.485 446 V N -2.089 117.554 119.914 -0.452 0.000 2.548 446 V HA -0.214 3.909 4.120 0.003 0.000 0.249 446 V C 2.386 178.316 176.094 -0.274 0.000 1.055 446 V CA 1.545 63.589 62.300 -0.426 0.000 1.065 446 V CB -1.856 29.885 31.823 -0.137 0.000 0.681 446 V HN 0.512 nan 8.190 nan 0.000 0.462 447 C N 0.177 119.357 119.300 -0.200 0.000 2.453 447 C HA 0.024 4.486 4.460 0.003 0.000 0.277 447 C C 2.784 177.693 174.990 -0.136 0.000 1.262 447 C CA 1.045 59.990 59.018 -0.122 0.000 1.718 447 C CB -1.119 26.575 27.740 -0.077 0.000 2.031 447 C HN 0.584 nan 8.230 nan 0.000 0.480 448 L N 0.854 121.961 121.223 -0.194 0.000 1.989 448 L HA -0.230 4.112 4.340 0.003 0.000 0.211 448 L C 2.667 179.432 176.870 -0.174 0.000 1.071 448 L CA 1.929 56.675 54.840 -0.157 0.000 0.749 448 L CB -0.825 41.142 42.059 -0.152 0.000 0.890 448 L HN 0.411 nan 8.230 nan 0.000 0.431 449 K N -0.165 120.023 120.400 -0.354 0.000 2.103 449 K HA -0.170 4.152 4.320 0.003 0.000 0.207 449 K C 2.121 178.758 176.600 0.061 0.000 1.048 449 K CA 1.774 57.900 56.287 -0.269 0.000 0.930 449 K CB 0.049 32.185 32.500 -0.606 0.000 0.716 449 K HN 0.152 nan 8.250 nan 0.000 0.444 450 S N 0.584 116.333 115.700 0.083 0.000 2.406 450 S HA -0.030 4.442 4.470 0.003 0.000 0.228 450 S C 1.785 176.394 174.600 0.015 0.000 1.020 450 S CA 0.935 59.180 58.200 0.076 0.000 0.965 450 S CB -0.142 63.038 63.200 -0.033 0.000 0.798 450 S HN 0.257 nan 8.310 nan 0.000 0.488 451 I N 1.380 121.946 120.570 -0.007 0.000 2.252 451 I HA -0.161 4.011 4.170 0.003 0.000 0.245 451 I C 1.985 178.105 176.117 0.005 0.000 1.102 451 I CA 1.071 62.369 61.300 -0.004 0.000 1.385 451 I CB -0.344 37.650 38.000 -0.010 0.000 1.064 451 I HN 0.239 nan 8.210 nan 0.000 0.414 452 I N 0.159 120.731 120.570 0.004 0.000 2.163 452 I HA -0.329 3.843 4.170 0.003 0.000 0.243 452 I C 2.557 178.689 176.117 0.025 0.000 1.085 452 I CA 1.351 62.651 61.300 0.000 0.000 1.347 452 I CB -0.398 37.595 38.000 -0.011 0.000 1.044 452 I HN 0.249 nan 8.210 nan 0.000 0.408 453 L N 0.722 121.992 121.223 0.078 0.000 2.013 453 L HA -0.234 4.108 4.340 0.003 0.000 0.212 453 L C 2.256 179.174 176.870 0.079 0.000 1.073 453 L CA 2.016 56.908 54.840 0.086 0.000 0.753 453 L CB -0.434 41.666 42.059 0.068 0.000 0.890 453 L HN 0.149 nan 8.230 nan 0.000 0.432 454 L N -0.869 120.392 121.223 0.064 0.000 2.162 454 L HA -0.086 4.256 4.340 0.003 0.000 0.205 454 L C 2.273 179.176 176.870 0.056 0.000 1.086 454 L CA 1.244 56.135 54.840 0.086 0.000 0.778 454 L CB -0.537 41.552 42.059 0.049 0.000 0.928 454 L HN 0.406 nan 8.230 nan 0.000 0.446 455 N N -0.464 118.247 118.700 0.018 0.000 2.250 455 N HA -0.123 4.619 4.740 0.003 0.000 0.181 455 N C 1.872 177.341 175.510 -0.070 0.000 1.017 455 N CA 1.236 54.275 53.050 -0.019 0.000 0.866 455 N CB 0.142 38.606 38.487 -0.038 0.000 0.985 455 N HN 0.011 nan 8.380 nan 0.000 0.429 456 S N -1.245 114.417 115.700 -0.063 0.000 2.382 456 S HA -0.023 4.449 4.470 0.003 0.000 0.228 456 S C 1.603 176.130 174.600 -0.122 0.000 1.027 456 S CA 1.281 59.420 58.200 -0.103 0.000 0.991 456 S CB -0.481 62.667 63.200 -0.087 0.000 0.823 456 S HN 0.597 nan 8.310 nan 0.000 0.469 457 G N 0.484 109.209 108.800 -0.125 0.000 3.277 457 G HA2 0.241 4.203 3.960 0.003 0.000 0.243 457 G HA3 0.241 4.203 3.960 0.003 0.000 0.243 457 G C 1.081 175.848 174.900 -0.220 0.000 1.107 457 G CA 0.007 44.998 45.100 -0.182 0.000 0.771 457 G HN 0.395 nan 8.290 nan 0.000 0.544 458 V N -0.382 119.498 119.914 -0.057 0.000 2.594 458 V HA -0.177 3.945 4.120 0.003 0.000 0.253 458 V C 2.021 178.329 176.094 0.358 0.000 1.069 458 V CA 1.021 63.424 62.300 0.172 0.000 1.082 458 V CB -0.879 31.113 31.823 0.282 0.000 0.680 458 V HN 0.370 nan 8.190 nan 0.000 0.469 459 Y N 1.298 121.617 120.300 0.031 0.000 2.511 459 Y HA 0.107 4.658 4.550 0.003 0.000 0.279 459 Y C 2.295 178.224 175.900 0.048 0.000 1.157 459 Y CA 0.543 58.690 58.100 0.079 0.000 1.300 459 Y CB -0.833 37.671 38.460 0.073 0.000 1.052 459 Y HN 0.452 nan 8.280 nan 0.000 0.529 460 T N -3.131 111.504 114.554 0.136 0.000 3.176 460 T HA 0.223 4.575 4.350 0.003 0.000 0.263 460 T C 0.055 174.709 174.700 -0.076 0.000 1.021 460 T CA -0.292 61.866 62.100 0.095 0.000 0.905 460 T CB -1.046 67.926 68.868 0.174 0.000 1.057 460 T HN -0.111 nan 8.240 nan 0.000 0.558 461 F N 1.735 121.671 119.950 -0.024 0.000 2.578 461 F HA 0.234 4.763 4.527 0.004 0.000 0.381 461 F C 1.533 177.304 175.800 -0.048 0.000 1.069 461 F CA -1.178 56.711 58.000 -0.184 0.000 1.231 461 F CB 0.193 39.133 39.000 -0.100 0.000 1.086 461 F HN -0.060 nan 8.300 nan 0.000 0.564 462 L N 2.400 123.704 121.223 0.136 0.000 2.205 462 L HA -0.338 4.004 4.340 0.003 0.000 0.249 462 L C 1.873 178.796 176.870 0.088 0.000 1.091 462 L CA 2.355 57.257 54.840 0.103 0.000 0.847 462 L CB -1.008 41.109 42.059 0.097 0.000 0.940 462 L HN 0.822 nan 8.230 nan 0.000 0.431 463 S N -2.821 112.920 115.700 0.067 0.000 2.389 463 S HA 0.421 4.893 4.470 0.003 0.000 0.230 463 S C 0.033 174.661 174.600 0.046 0.000 1.197 463 S CA 0.141 58.368 58.200 0.045 0.000 1.092 463 S CB 0.972 64.186 63.200 0.022 0.000 1.050 463 S HN 0.314 nan 8.310 nan 0.000 0.466 464 S N 1.014 116.726 115.700 0.020 0.000 2.441 464 S HA 0.350 4.823 4.470 0.003 0.000 0.187 464 S C -0.426 174.168 174.600 -0.010 0.000 0.917 464 S CA -0.509 57.696 58.200 0.008 0.000 1.078 464 S CB 0.589 63.801 63.200 0.019 0.000 1.379 464 S HN 1.043 nan 8.310 nan 0.000 0.399 465 T N -0.006 114.533 114.554 -0.025 0.000 2.732 465 T HA 0.463 4.815 4.350 0.003 0.000 0.287 465 T C 1.462 176.141 174.700 -0.034 0.000 0.993 465 T CA -0.632 61.449 62.100 -0.031 0.000 0.966 465 T CB 0.331 69.175 68.868 -0.041 0.000 1.047 465 T HN 0.233 nan 8.240 nan 0.000 0.527 466 L N 0.485 121.688 121.223 -0.032 0.000 2.012 466 L HA 0.007 4.349 4.340 0.003 0.000 0.210 466 L C 2.745 179.588 176.870 -0.045 0.000 1.073 466 L CA 1.966 56.786 54.840 -0.032 0.000 0.748 466 L CB -0.792 41.250 42.059 -0.028 0.000 0.891 466 L HN 0.862 nan 8.230 nan 0.000 0.431 467 K N -1.214 119.153 120.400 -0.056 0.000 2.147 467 K HA -0.193 4.129 4.320 0.003 0.000 0.205 467 K C 2.343 178.883 176.600 -0.101 0.000 1.049 467 K CA 1.377 57.619 56.287 -0.074 0.000 0.936 467 K CB -0.221 32.233 32.500 -0.076 0.000 0.722 467 K HN 0.471 nan 8.250 nan 0.000 0.446 468 S N 0.696 116.334 115.700 -0.104 0.000 2.368 468 S HA -0.098 4.374 4.470 0.003 0.000 0.225 468 S C 1.899 176.429 174.600 -0.118 0.000 1.030 468 S CA 1.005 59.116 58.200 -0.149 0.000 0.999 468 S CB -0.199 62.940 63.200 -0.102 0.000 0.844 468 S HN 0.340 nan 8.310 nan 0.000 0.459 469 L N 1.103 122.291 121.223 -0.059 0.000 2.093 469 L HA -0.037 4.305 4.340 0.003 0.000 0.208 469 L C 2.652 179.512 176.870 -0.016 0.000 1.085 469 L CA 1.412 56.239 54.840 -0.023 0.000 0.755 469 L CB -0.587 41.466 42.059 -0.009 0.000 0.904 469 L HN 0.416 nan 8.230 nan 0.000 0.435 470 E N -0.203 119.976 120.200 -0.034 0.000 2.152 470 E HA -0.164 4.188 4.350 0.003 0.000 0.192 470 E C 1.900 178.492 176.600 -0.013 0.000 0.983 470 E CA 0.603 56.992 56.400 -0.017 0.000 0.818 470 E CB -0.081 29.598 29.700 -0.036 0.000 0.758 470 E HN 0.471 nan 8.360 nan 0.000 0.467 471 E N 1.868 122.020 120.200 -0.079 0.000 2.038 471 E HA -0.174 4.178 4.350 0.003 0.000 0.195 471 E C 1.999 178.571 176.600 -0.048 0.000 1.000 471 E CA 1.068 57.401 56.400 -0.111 0.000 0.803 471 E CB -0.170 29.349 29.700 -0.301 0.000 0.750 471 E HN 0.270 nan 8.360 nan 0.000 0.448 472 K N 0.671 121.030 120.400 -0.067 0.000 2.032 472 K HA -0.199 4.123 4.320 0.003 0.000 0.209 472 K C 2.024 178.669 176.600 0.076 0.000 1.048 472 K CA 1.578 57.873 56.287 0.014 0.000 0.927 472 K CB -0.272 32.294 32.500 0.111 0.000 0.712 472 K HN 0.063 nan 8.250 nan 0.000 0.441 473 D N 0.447 120.913 120.400 0.110 0.000 2.104 473 D HA -0.217 4.426 4.640 0.003 0.000 0.194 473 D C 1.975 178.348 176.300 0.120 0.000 0.994 473 D CA 1.246 55.329 54.000 0.139 0.000 0.830 473 D CB -0.070 40.786 40.800 0.095 0.000 0.959 473 D HN 0.278 nan 8.370 nan 0.000 0.452 474 H N 0.092 119.167 119.070 0.009 0.000 2.353 474 H HA -0.098 4.459 4.556 0.003 0.000 0.300 474 H C 2.293 177.621 175.328 0.001 0.000 1.090 474 H CA 1.458 57.504 56.048 -0.003 0.000 1.327 474 H CB -0.146 29.595 29.762 -0.035 0.000 1.383 474 H HN 0.246 nan 8.280 nan 0.000 0.508 475 I N 0.044 120.548 120.570 -0.110 0.000 2.226 475 I HA -0.278 3.894 4.170 0.003 0.000 0.245 475 I C 2.342 178.368 176.117 -0.152 0.000 1.100 475 I CA 1.407 62.607 61.300 -0.167 0.000 1.374 475 I CB -0.486 37.457 38.000 -0.095 0.000 1.057 475 I HN 0.340 nan 8.210 nan 0.000 0.413 476 H N -0.079 119.002 119.070 0.018 0.000 2.387 476 H HA -0.074 4.484 4.556 0.004 0.000 0.299 476 H C 2.426 177.742 175.328 -0.020 0.000 1.090 476 H CA 0.975 57.039 56.048 0.027 0.000 1.332 476 H CB 0.087 29.883 29.762 0.057 0.000 1.386 476 H HN 0.133 nan 8.280 nan 0.000 0.516 477 R N 0.232 120.762 120.500 0.050 0.000 2.092 477 R HA -0.095 4.247 4.340 0.003 0.000 0.231 477 R C 2.110 178.365 176.300 -0.074 0.000 1.119 477 R CA 1.071 57.164 56.100 -0.012 0.000 0.970 477 R CB -0.059 30.228 30.300 -0.022 0.000 0.864 477 R HN 0.186 nan 8.270 nan 0.000 0.440 478 V N 1.341 121.149 119.914 -0.176 0.000 2.427 478 V HA -0.220 3.902 4.120 0.003 0.000 0.248 478 V C 2.311 178.370 176.094 -0.059 0.000 1.051 478 V CA 1.382 63.594 62.300 -0.146 0.000 1.048 478 V CB -0.369 31.328 31.823 -0.210 0.000 0.666 478 V HN 0.286 nan 8.190 nan 0.000 0.456 479 L N -0.168 121.043 121.223 -0.021 0.000 2.012 479 L HA -0.213 4.129 4.340 0.003 0.000 0.210 479 L C 2.439 179.324 176.870 0.026 0.000 1.073 479 L CA 1.769 56.623 54.840 0.024 0.000 0.748 479 L CB -0.779 41.335 42.059 0.091 0.000 0.891 479 L HN 0.310 nan 8.230 nan 0.000 0.431 480 D N -0.037 120.383 120.400 0.034 0.000 2.158 480 D HA -0.241 4.401 4.640 0.003 0.000 0.197 480 D C 2.077 178.383 176.300 0.008 0.000 0.995 480 D CA 1.387 55.402 54.000 0.025 0.000 0.846 480 D CB -0.076 40.739 40.800 0.025 0.000 0.941 480 D HN 0.207 nan 8.370 nan 0.000 0.456 481 K N 0.757 121.153 120.400 -0.007 0.000 2.097 481 K HA -0.011 4.311 4.320 0.003 0.000 0.205 481 K C 1.969 178.562 176.600 -0.012 0.000 1.050 481 K CA 0.795 57.073 56.287 -0.015 0.000 0.938 481 K CB -0.308 32.175 32.500 -0.029 0.000 0.718 481 K HN 0.108 nan 8.250 nan 0.000 0.442 482 I N 0.807 121.369 120.570 -0.013 0.000 2.614 482 I HA -0.192 3.980 4.170 0.003 0.000 0.258 482 I C 1.603 177.722 176.117 0.003 0.000 1.189 482 I CA 1.100 62.394 61.300 -0.011 0.000 1.462 482 I CB -0.328 37.660 38.000 -0.020 0.000 1.092 482 I HN 0.245 nan 8.210 nan 0.000 0.442 483 T N 0.013 114.573 114.554 0.011 0.000 2.812 483 T HA -0.137 4.215 4.350 0.003 0.000 0.264 483 T C 1.499 176.216 174.700 0.029 0.000 1.042 483 T CA 1.260 63.373 62.100 0.021 0.000 1.140 483 T CB -0.239 68.645 68.868 0.027 0.000 0.870 483 T HN 0.295 nan 8.240 nan 0.000 0.445 484 D N 1.177 121.592 120.400 0.024 0.000 2.158 484 D HA -0.085 4.557 4.640 0.003 0.000 0.197 484 D C 2.224 178.557 176.300 0.055 0.000 0.995 484 D CA 1.280 55.298 54.000 0.030 0.000 0.846 484 D CB -0.507 40.297 40.800 0.007 0.000 0.941 484 D HN 0.348 nan 8.370 nan 0.000 0.456 485 T N 0.930 115.508 114.554 0.041 0.000 2.812 485 T HA -0.021 4.331 4.350 0.003 0.000 0.264 485 T C 2.271 177.026 174.700 0.092 0.000 1.042 485 T CA 0.330 62.471 62.100 0.068 0.000 1.140 485 T CB -0.187 68.696 68.868 0.025 0.000 0.870 485 T HN 0.101 nan 8.240 nan 0.000 0.445 486 L N 0.544 121.796 121.223 0.049 0.000 2.046 486 L HA -0.069 4.273 4.340 0.003 0.000 0.208 486 L C 2.435 179.331 176.870 0.044 0.000 1.077 486 L CA 0.898 55.758 54.840 0.033 0.000 0.747 486 L CB -0.435 41.633 42.059 0.016 0.000 0.896 486 L HN 0.234 nan 8.230 nan 0.000 0.432 487 I N -0.685 119.921 120.570 0.060 0.000 2.226 487 I HA -0.310 3.862 4.170 0.003 0.000 0.245 487 I C 2.508 178.668 176.117 0.071 0.000 1.100 487 I CA 1.605 62.941 61.300 0.060 0.000 1.374 487 I CB -1.279 36.760 38.000 0.064 0.000 1.057 487 I HN 0.386 nan 8.210 nan 0.000 0.413 488 H N 1.490 120.564 119.070 0.007 0.000 2.290 488 H HA -0.150 4.409 4.556 0.005 0.000 0.298 488 H C 2.241 177.572 175.328 0.004 0.000 1.087 488 H CA 1.861 57.913 56.048 0.005 0.000 1.291 488 H CB -0.343 29.421 29.762 0.003 0.000 1.369 488 H HN 0.193 nan 8.280 nan 0.000 0.492 489 L N -0.530 120.660 121.223 -0.054 0.000 2.079 489 L HA -0.225 4.117 4.340 0.003 0.000 0.210 489 L C 2.707 179.513 176.870 -0.107 0.000 1.081 489 L CA 1.660 56.431 54.840 -0.114 0.000 0.752 489 L CB -0.369 41.680 42.059 -0.016 0.000 0.896 489 L HN 0.428 nan 8.230 nan 0.000 0.433 490 M N -1.180 118.387 119.600 -0.055 0.000 2.200 490 M HA -0.142 4.340 4.480 0.003 0.000 0.265 490 M C 2.513 178.782 176.300 -0.052 0.000 1.066 490 M CA 1.616 56.892 55.300 -0.039 0.000 1.127 490 M CB -0.380 32.214 32.600 -0.010 0.000 1.379 490 M HN 0.317 nan 8.290 nan 0.000 0.420 491 A N 0.526 123.308 122.820 -0.064 0.000 1.877 491 A HA -0.184 4.138 4.320 0.003 0.000 0.216 491 A C 2.105 179.635 177.584 -0.091 0.000 1.186 491 A CA 1.694 53.697 52.037 -0.058 0.000 0.620 491 A CB -0.599 18.379 19.000 -0.037 0.000 0.822 491 A HN 0.380 nan 8.150 nan 0.000 0.443 492 K N -0.548 119.744 120.400 -0.180 0.000 2.211 492 K HA -0.083 4.239 4.320 0.003 0.000 0.204 492 K C 1.747 178.291 176.600 -0.094 0.000 1.047 492 K CA 1.008 57.193 56.287 -0.169 0.000 0.935 492 K CB -0.243 32.089 32.500 -0.280 0.000 0.728 492 K HN 0.459 nan 8.250 nan 0.000 0.452 493 A N 0.110 122.883 122.820 -0.079 0.000 2.278 493 A HA 0.197 4.519 4.320 0.003 0.000 0.212 493 A C 1.121 178.687 177.584 -0.031 0.000 1.213 493 A CA 0.726 52.736 52.037 -0.046 0.000 0.840 493 A CB -0.169 18.808 19.000 -0.038 0.000 0.866 493 A HN 0.390 nan 8.150 nan 0.000 0.489 494 G N -0.803 107.978 108.800 -0.031 0.000 2.137 494 G HA2 -0.206 3.756 3.960 0.003 0.000 0.237 494 G HA3 -0.206 3.756 3.960 0.003 0.000 0.237 494 G C -0.005 174.888 174.900 -0.010 0.000 1.002 494 G CA 0.217 45.306 45.100 -0.018 0.000 0.702 494 G HN 0.456 nan 8.290 nan 0.000 0.515 495 L N 1.725 122.941 121.223 -0.011 0.000 2.380 495 L HA 0.442 4.784 4.340 0.003 0.000 0.273 495 L C 1.668 178.543 176.870 0.009 0.000 1.138 495 L CA -0.137 54.702 54.840 -0.002 0.000 0.832 495 L CB 0.655 42.712 42.059 -0.003 0.000 1.124 495 L HN 0.409 nan 8.230 nan 0.000 0.454 496 T N -0.672 113.892 114.554 0.016 0.000 2.903 496 T HA 0.007 4.359 4.350 0.003 0.000 0.314 496 T C 1.276 176.006 174.700 0.050 0.000 1.078 496 T CA -0.770 61.347 62.100 0.029 0.000 1.114 496 T CB 0.797 69.684 68.868 0.032 0.000 0.987 496 T HN 0.387 nan 8.240 nan 0.000 0.548 497 L N 1.055 122.313 121.223 0.057 0.000 2.064 497 L HA -0.182 4.160 4.340 0.003 0.000 0.216 497 L C 2.893 179.874 176.870 0.185 0.000 1.077 497 L CA 1.985 56.875 54.840 0.083 0.000 0.766 497 L CB -1.410 40.679 42.059 0.050 0.000 0.890 497 L HN 0.961 nan 8.230 nan 0.000 0.435 498 Q N -1.365 118.547 119.800 0.186 0.000 2.079 498 Q HA -0.233 4.109 4.340 0.003 0.000 0.200 498 Q C 2.149 178.220 176.000 0.118 0.000 0.974 498 Q CA 1.627 57.630 55.803 0.333 0.000 0.840 498 Q CB 0.022 28.882 28.738 0.203 0.000 0.898 498 Q HN 0.615 nan 8.270 nan 0.000 0.430 499 Q N -0.330 119.492 119.800 0.037 0.000 2.224 499 Q HA -0.172 4.170 4.340 0.003 0.000 0.203 499 Q C 2.005 177.970 176.000 -0.058 0.000 0.970 499 Q CA 1.029 56.806 55.803 -0.043 0.000 0.865 499 Q CB 0.139 28.869 28.738 -0.014 0.000 0.922 499 Q HN 0.437 nan 8.270 nan 0.000 0.445 500 Q N -0.142 119.669 119.800 0.018 0.000 1.942 500 Q HA -0.213 4.129 4.340 0.003 0.000 0.203 500 Q C 2.228 178.245 176.000 0.028 0.000 0.987 500 Q CA 1.686 57.511 55.803 0.036 0.000 0.844 500 Q CB -0.357 28.427 28.738 0.076 0.000 0.911 500 Q HN 0.651 nan 8.270 nan 0.000 0.423 501 H N 0.370 119.447 119.070 0.012 0.000 2.387 501 H HA -0.134 4.423 4.556 0.003 0.000 0.299 501 H C 1.698 177.035 175.328 0.016 0.000 1.099 501 H CA 1.683 57.739 56.048 0.014 0.000 1.315 501 H CB -0.281 29.489 29.762 0.012 0.000 1.380 501 H HN 0.340 nan 8.280 nan 0.000 0.513 502 Q N 0.552 119.914 119.800 -0.730 0.000 2.061 502 Q HA -0.133 4.209 4.340 0.003 0.000 0.204 502 Q C 2.715 178.615 176.000 -0.168 0.000 0.984 502 Q CA 1.660 57.191 55.803 -0.453 0.000 0.846 502 Q CB -0.039 28.453 28.738 -0.410 0.000 0.902 502 Q HN 0.450 nan 8.270 nan 0.000 0.421 503 R N 0.291 120.725 120.500 -0.111 0.000 2.090 503 R HA -0.130 4.212 4.340 0.003 0.000 0.228 503 R C 2.274 178.567 176.300 -0.011 0.000 1.110 503 R CA 0.630 56.706 56.100 -0.040 0.000 0.973 503 R CB -0.172 30.113 30.300 -0.024 0.000 0.869 503 R HN 0.199 nan 8.270 nan 0.000 0.440 504 L N 0.764 121.983 121.223 -0.007 0.000 2.013 504 L HA -0.151 4.191 4.340 0.003 0.000 0.212 504 L C 2.215 179.098 176.870 0.021 0.000 1.073 504 L CA 2.325 57.175 54.840 0.017 0.000 0.753 504 L CB -0.721 41.361 42.059 0.037 0.000 0.890 504 L HN 0.219 nan 8.230 nan 0.000 0.432 505 A N -1.104 121.724 122.820 0.012 0.000 1.877 505 A HA -0.271 4.051 4.320 0.003 0.000 0.216 505 A C 2.172 179.770 177.584 0.024 0.000 1.186 505 A CA 1.869 53.917 52.037 0.018 0.000 0.620 505 A CB -0.677 18.330 19.000 0.011 0.000 0.822 505 A HN 0.676 nan 8.150 nan 0.000 0.443 506 Q N -0.339 119.473 119.800 0.020 0.000 2.135 506 Q HA -0.102 4.241 4.340 0.003 0.000 0.204 506 Q C 2.042 178.093 176.000 0.086 0.000 0.981 506 Q CA 1.502 57.334 55.803 0.048 0.000 0.856 506 Q CB -0.367 28.395 28.738 0.040 0.000 0.902 506 Q HN 0.686 nan 8.270 nan 0.000 0.425 507 L N -0.014 121.255 121.223 0.076 0.000 2.027 507 L HA -0.166 4.176 4.340 0.003 0.000 0.206 507 L C 2.217 179.147 176.870 0.100 0.000 1.074 507 L CA 0.912 55.815 54.840 0.105 0.000 0.745 507 L CB -0.353 41.739 42.059 0.055 0.000 0.898 507 L HN 0.266 nan 8.230 nan 0.000 0.433 508 L N -0.531 120.727 121.223 0.058 0.000 2.201 508 L HA -0.184 4.158 4.340 0.003 0.000 0.212 508 L C 2.389 179.276 176.870 0.029 0.000 1.105 508 L CA 0.895 55.758 54.840 0.039 0.000 0.775 508 L CB -0.294 41.779 42.059 0.024 0.000 0.913 508 L HN 0.318 nan 8.230 nan 0.000 0.440 509 L N -0.613 120.632 121.223 0.036 0.000 2.291 509 L HA -0.143 4.199 4.340 0.003 0.000 0.214 509 L C 2.376 179.259 176.870 0.021 0.000 1.120 509 L CA 0.788 55.629 54.840 0.001 0.000 0.799 509 L CB -0.165 41.905 42.059 0.018 0.000 0.925 509 L HN 0.230 nan 8.230 nan 0.000 0.446 510 I N -0.176 120.474 120.570 0.134 0.000 2.286 510 I HA -0.311 3.861 4.170 0.003 0.000 0.248 510 I C 2.306 178.507 176.117 0.141 0.000 1.115 510 I CA 1.154 62.591 61.300 0.229 0.000 1.392 510 I CB -0.102 38.069 38.000 0.286 0.000 1.065 510 I HN 0.239 nan 8.210 nan 0.000 0.418 511 L N 0.019 121.292 121.223 0.084 0.000 2.261 511 L HA -0.215 4.127 4.340 0.003 0.000 0.216 511 L C 2.679 179.535 176.870 -0.024 0.000 1.114 511 L CA 1.575 56.438 54.840 0.038 0.000 0.777 511 L CB -0.701 41.368 42.059 0.017 0.000 0.910 511 L HN 0.373 nan 8.230 nan 0.000 0.440 512 S N -0.896 114.743 115.700 -0.100 0.000 2.406 512 S HA -0.176 4.296 4.470 0.003 0.000 0.228 512 S C 1.741 176.229 174.600 -0.186 0.000 1.020 512 S CA 0.789 58.883 58.200 -0.177 0.000 0.965 512 S CB -0.271 62.770 63.200 -0.266 0.000 0.798 512 S HN 0.539 nan 8.310 nan 0.000 0.488 513 H N 0.446 119.505 119.070 -0.018 0.000 2.423 513 H HA 0.217 4.775 4.556 0.003 0.000 0.297 513 H C 1.897 177.234 175.328 0.015 0.000 1.075 513 H CA 1.631 57.672 56.048 -0.012 0.000 1.342 513 H CB -0.117 29.609 29.762 -0.060 0.000 1.395 513 H HN 0.377 nan 8.280 nan 0.000 0.530 514 I N 0.106 120.730 120.570 0.090 0.000 2.353 514 I HA -0.170 4.002 4.170 0.003 0.000 0.248 514 I C 2.510 178.622 176.117 -0.007 0.000 1.119 514 I CA 0.687 62.005 61.300 0.030 0.000 1.417 514 I CB 0.016 38.033 38.000 0.029 0.000 1.078 514 I HN 0.079 nan 8.210 nan 0.000 0.421 515 R N 0.397 120.892 120.500 -0.009 0.000 2.096 515 R HA -0.253 4.089 4.340 0.003 0.000 0.235 515 R C 2.346 178.636 176.300 -0.017 0.000 1.127 515 R CA 1.784 57.860 56.100 -0.039 0.000 0.968 515 R CB -0.559 29.714 30.300 -0.045 0.000 0.861 515 R HN 0.386 nan 8.270 nan 0.000 0.440 516 H N -0.348 118.686 119.070 -0.060 0.000 2.321 516 H HA -0.038 4.520 4.556 0.003 0.000 0.300 516 H C 1.780 177.078 175.328 -0.049 0.000 1.087 516 H CA 2.571 58.592 56.048 -0.045 0.000 1.319 516 H CB -0.053 29.701 29.762 -0.014 0.000 1.379 516 H HN 0.178 nan 8.280 nan 0.000 0.501 517 M N -0.961 118.625 119.600 -0.024 0.000 2.159 517 M HA -0.161 4.321 4.480 0.003 0.000 0.263 517 M C 2.624 178.835 176.300 -0.147 0.000 1.063 517 M CA 1.583 56.826 55.300 -0.095 0.000 1.110 517 M CB -0.303 32.277 32.600 -0.033 0.000 1.374 517 M HN 0.308 nan 8.290 nan 0.000 0.411 518 S N 0.875 116.485 115.700 -0.150 0.000 2.368 518 S HA -0.150 4.322 4.470 0.003 0.000 0.225 518 S C 1.718 176.181 174.600 -0.228 0.000 1.030 518 S CA 1.526 59.597 58.200 -0.216 0.000 0.999 518 S CB -0.286 62.768 63.200 -0.243 0.000 0.844 518 S HN 0.440 nan 8.310 nan 0.000 0.459 519 N N 1.252 119.825 118.700 -0.211 0.000 2.142 519 N HA -0.027 4.715 4.740 0.003 0.000 0.186 519 N C 1.698 177.079 175.510 -0.216 0.000 1.023 519 N CA 1.013 53.939 53.050 -0.207 0.000 0.852 519 N CB -0.331 38.050 38.487 -0.177 0.000 0.998 519 N HN 0.333 nan 8.380 nan 0.000 0.424 520 K N 0.684 120.928 120.400 -0.260 0.000 2.032 520 K HA -0.038 4.284 4.320 0.003 0.000 0.209 520 K C 2.046 178.570 176.600 -0.127 0.000 1.048 520 K CA 1.120 57.278 56.287 -0.215 0.000 0.927 520 K CB -1.112 31.223 32.500 -0.275 0.000 0.712 520 K HN 0.264 nan 8.250 nan 0.000 0.441 521 G N 0.953 109.673 108.800 -0.134 0.000 2.422 521 G HA2 -0.223 3.739 3.960 0.003 0.000 0.218 521 G HA3 -0.223 3.739 3.960 0.003 0.000 0.218 521 G C 1.516 176.372 174.900 -0.073 0.000 1.146 521 G CA 0.602 45.661 45.100 -0.069 0.000 0.769 521 G HN 0.118 nan 8.290 nan 0.000 0.547 522 M N 0.394 119.872 119.600 -0.203 0.000 2.200 522 M HA 0.057 4.539 4.480 0.003 0.000 0.265 522 M C 2.290 178.348 176.300 -0.403 0.000 1.066 522 M CA 0.792 55.868 55.300 -0.374 0.000 1.127 522 M CB -0.995 31.291 32.600 -0.524 0.000 1.379 522 M HN 0.348 nan 8.290 nan 0.000 0.420 523 E N -0.637 119.431 120.200 -0.221 0.000 2.038 523 E HA -0.258 4.094 4.350 0.003 0.000 0.195 523 E C 2.102 178.716 176.600 0.023 0.000 1.000 523 E CA 1.265 57.607 56.400 -0.097 0.000 0.803 523 E CB -0.289 29.380 29.700 -0.051 0.000 0.750 523 E HN 0.550 nan 8.360 nan 0.000 0.448 524 H N 0.797 119.838 119.070 -0.049 0.000 2.357 524 H HA -0.085 4.473 4.556 0.003 0.000 0.301 524 H C 2.295 177.653 175.328 0.051 0.000 1.082 524 H CA 1.168 57.218 56.048 0.003 0.000 1.342 524 H CB -0.030 29.729 29.762 -0.005 0.000 1.389 524 H HN 0.120 nan 8.280 nan 0.000 0.511 525 L N 0.310 121.585 121.223 0.087 0.000 2.042 525 L HA -0.203 4.139 4.340 0.003 0.000 0.210 525 L C 0.983 177.997 176.870 0.240 0.000 1.076 525 L CA 0.878 55.794 54.840 0.128 0.000 0.749 525 L CB -0.662 41.537 42.059 0.233 0.000 0.893 525 L HN 0.298 nan 8.230 nan 0.000 0.432 526 Y N 1.334 121.646 120.300 0.019 0.000 2.517 526 Y HA 0.009 4.561 4.550 0.003 0.000 0.341 526 Y C 0.434 176.322 175.900 -0.019 0.000 1.247 526 Y CA -0.370 57.737 58.100 0.012 0.000 1.774 526 Y CB -0.338 38.140 38.460 0.031 0.000 1.641 526 Y HN 0.312 nan 8.280 nan 0.000 0.457 527 S N 0.894 116.649 115.700 0.092 0.000 4.683 527 S HA 0.085 4.557 4.470 0.003 0.000 0.038 527 S C -0.809 173.763 174.600 -0.046 0.000 0.861 527 S CA -0.633 57.573 58.200 0.010 0.000 0.890 527 S CB -1.347 61.853 63.200 -0.000 0.000 0.366 527 S HN 0.596 nan 8.310 nan 0.000 0.802 528 M N 0.908 120.489 119.600 -0.032 0.000 3.385 528 M HA 0.503 4.986 4.480 0.003 0.000 0.286 528 M C 0.506 176.792 176.300 -0.024 0.000 1.381 528 M CA -0.898 54.371 55.300 -0.051 0.000 0.813 528 M CB 0.935 33.480 32.600 -0.092 0.000 1.731 528 M HN 0.063 nan 8.290 nan 0.000 0.460 529 K N 1.110 121.497 120.400 -0.023 0.000 2.098 529 K HA 0.061 4.383 4.320 0.003 0.000 0.203 529 K C 0.801 177.400 176.600 -0.000 0.000 1.051 529 K CA 1.330 57.608 56.287 -0.014 0.000 0.957 529 K CB -0.616 31.873 32.500 -0.018 0.000 0.738 529 K HN 0.958 nan 8.250 nan 0.000 0.447 534 V N 2.261 122.171 119.914 -0.008 0.000 2.752 534 V HA 0.169 4.291 4.120 0.003 0.000 0.306 534 V C -1.730 174.369 176.094 0.007 0.000 1.099 534 V CA 0.207 62.509 62.300 0.004 0.000 1.240 534 V CB -0.375 31.451 31.823 0.005 0.000 0.887 534 V HN 0.968 nan 8.190 nan 0.000 0.499 535 P HA 0.005 nan 4.420 nan 0.000 0.268 535 P C 0.622 177.956 177.300 0.056 0.000 1.208 535 P CA -0.318 62.813 63.100 0.052 0.000 0.777 535 P CB 0.449 32.202 31.700 0.089 0.000 0.875 536 L N 2.972 124.225 121.223 0.049 0.000 2.191 536 L HA -0.168 4.175 4.340 0.003 0.000 0.212 536 L C 2.012 178.910 176.870 0.046 0.000 1.103 536 L CA 1.673 56.511 54.840 -0.004 0.000 0.769 536 L CB -1.363 40.670 42.059 -0.042 0.000 0.908 536 L HN 0.360 nan 8.230 nan 0.000 0.438 537 Y N 0.734 121.039 120.300 0.009 0.000 2.070 537 Y HA -0.305 4.247 4.550 0.004 0.000 0.280 537 Y C 2.253 178.168 175.900 0.025 0.000 1.148 537 Y CA 2.255 60.375 58.100 0.033 0.000 1.125 537 Y CB -0.364 38.133 38.460 0.062 0.000 0.975 537 Y HN 0.342 nan 8.280 nan 0.000 0.492 538 D N 0.182 120.747 120.400 0.275 0.000 2.133 538 D HA -0.223 4.419 4.640 0.003 0.000 0.195 538 D C 2.102 178.429 176.300 0.045 0.000 0.997 538 D CA 1.675 55.777 54.000 0.169 0.000 0.840 538 D CB -0.760 40.120 40.800 0.133 0.000 0.947 538 D HN 0.453 nan 8.370 nan 0.000 0.452 539 L N -0.041 121.189 121.223 0.012 0.000 2.156 539 L HA -0.003 4.339 4.340 0.003 0.000 0.208 539 L C 2.017 178.852 176.870 -0.059 0.000 1.095 539 L CA 1.040 55.863 54.840 -0.029 0.000 0.770 539 L CB -0.155 41.876 42.059 -0.048 0.000 0.914 539 L HN -0.021 nan 8.230 nan 0.000 0.439 540 L N -1.267 119.903 121.223 -0.088 0.000 2.056 540 L HA -0.185 4.157 4.340 0.003 0.000 0.207 540 L C 2.446 179.249 176.870 -0.113 0.000 1.078 540 L CA 0.947 55.721 54.840 -0.110 0.000 0.749 540 L CB -0.601 41.369 42.059 -0.147 0.000 0.901 540 L HN 0.328 nan 8.230 nan 0.000 0.433 541 L N 0.619 121.750 121.223 -0.152 0.000 1.971 541 L HA -0.273 4.069 4.340 0.003 0.000 0.215 541 L C 2.600 179.440 176.870 -0.050 0.000 1.072 541 L CA 2.267 57.039 54.840 -0.112 0.000 0.758 541 L CB -0.488 41.534 42.059 -0.062 0.000 0.889 541 L HN 0.331 nan 8.230 nan 0.000 0.433 542 E N -0.583 119.598 120.200 -0.032 0.000 2.097 542 E HA -0.304 4.048 4.350 0.003 0.000 0.196 542 E C 2.070 178.640 176.600 -0.048 0.000 1.000 542 E CA 2.330 58.713 56.400 -0.029 0.000 0.804 542 E CB -0.447 29.241 29.700 -0.019 0.000 0.740 542 E HN 0.557 nan 8.360 nan 0.000 0.454 543 M N -0.507 119.063 119.600 -0.050 0.000 2.175 543 M HA -0.070 4.412 4.480 0.003 0.000 0.264 543 M C 2.160 178.431 176.300 -0.048 0.000 1.063 543 M CA 1.266 56.535 55.300 -0.052 0.000 1.119 543 M CB -0.064 32.510 32.600 -0.043 0.000 1.377 543 M HN 0.208 nan 8.290 nan 0.000 0.415 544 L N -0.883 120.319 121.223 -0.035 0.000 2.168 544 L HA -0.065 4.277 4.340 0.003 0.000 0.203 544 L C 0.962 177.813 176.870 -0.032 0.000 1.078 544 L CA 0.348 55.181 54.840 -0.012 0.000 0.780 544 L CB -0.228 41.840 42.059 0.015 0.000 0.939 544 L HN 0.119 nan 8.230 nan 0.000 0.451 545 D N 1.444 121.820 120.400 -0.040 0.000 2.662 545 D HA 0.158 4.800 4.640 0.003 0.000 0.228 545 D C 0.058 176.316 176.300 -0.069 0.000 1.090 545 D CA 0.046 54.024 54.000 -0.038 0.000 1.118 545 D CB 0.022 40.812 40.800 -0.018 0.000 1.129 545 D HN 0.173 nan 8.370 nan 0.000 0.472 546 A N 3.058 125.817 122.820 -0.101 0.000 2.282 546 A HA 0.484 4.807 4.320 0.003 0.000 0.319 546 A C 0.428 177.916 177.584 -0.160 0.000 1.121 546 A CA -0.778 51.132 52.037 -0.213 0.000 0.836 546 A CB 0.524 19.369 19.000 -0.259 0.000 1.146 546 A HN 0.686 nan 8.150 nan 0.000 0.494 547 H N -0.178 118.841 119.070 -0.085 0.000 2.548 547 H HA 0.414 4.971 4.556 0.001 0.000 0.366 547 H C -0.407 174.878 175.328 -0.072 0.000 1.433 547 H CA -0.520 55.483 56.048 -0.076 0.000 1.443 547 H CB 0.584 30.292 29.762 -0.090 0.000 1.594 547 H HN 0.661 nan 8.280 nan 0.000 0.608 548 R N 0.513 121.124 120.500 0.186 0.000 2.543 548 R HA 0.180 4.522 4.340 0.003 0.000 0.323 548 R C 1.763 178.156 176.300 0.154 0.000 1.002 548 R CA -0.115 56.059 56.100 0.124 0.000 1.106 548 R CB 0.237 30.576 30.300 0.066 0.000 1.280 548 R HN 0.517 nan 8.270 nan 0.000 0.549 549 L N 0.183 121.522 121.223 0.194 0.000 2.131 549 L HA -0.108 4.235 4.340 0.003 0.000 0.210 549 L C 1.310 178.322 176.870 0.236 0.000 1.092 549 L CA 1.432 56.324 54.840 0.087 0.000 0.759 549 L CB -0.592 41.347 42.059 -0.199 0.000 0.903 549 L HN 0.315 nan 8.230 nan 0.000 0.435 550 H N 0.314 119.481 119.070 0.161 0.000 2.842 550 H HA 0.364 4.921 4.556 0.001 0.000 0.312 550 H C 0.704 176.072 175.328 0.067 0.000 1.137 550 H CA -0.470 55.642 56.048 0.106 0.000 1.176 550 H CB 0.034 29.872 29.762 0.127 0.000 1.361 550 H HN 0.360 nan 8.280 nan 0.000 0.557 551 A N 0.000 122.917 122.820 0.161 0.000 2.254 551 A HA 0.000 4.322 4.320 0.003 0.000 0.244 551 A CA 0.000 52.095 52.037 0.096 0.000 0.836 551 A CB 0.000 19.044 19.000 0.074 0.000 0.831 551 A HN 0.000 nan 8.150 nan 0.000 0.486