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 1xp9_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 SMKCKNVVPL 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 0.000 177.577 177.584 -0.012 0.000 1.274 307 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 307 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 308 L N -0.284 120.944 121.223 0.008 0.000 2.590 308 L HA 0.392 4.735 4.340 0.004 0.000 0.227 308 L C 1.820 178.694 176.870 0.005 0.000 1.099 308 L CA 1.817 56.661 54.840 0.008 0.000 0.872 308 L CB 0.659 42.739 42.059 0.035 0.000 1.088 308 L HN 0.328 nan 8.230 nan 0.000 0.479 309 S N -1.173 114.529 115.700 0.004 0.000 2.787 309 S HA 0.278 4.751 4.470 0.004 0.000 0.255 309 S C 0.344 174.938 174.600 -0.011 0.000 1.051 309 S CA -0.344 57.855 58.200 -0.003 0.000 1.124 309 S CB 0.100 63.301 63.200 0.001 0.000 1.104 309 S HN 0.024 nan 8.310 nan 0.000 0.623 310 L N 3.052 124.268 121.223 -0.011 0.000 2.525 310 L HA 0.251 4.594 4.340 0.004 0.000 0.278 310 L C 1.000 177.850 176.870 -0.034 0.000 1.218 310 L CA 1.031 55.859 54.840 -0.019 0.000 0.878 310 L CB 0.606 42.655 42.059 -0.017 0.000 1.127 310 L HN 0.196 nan 8.230 nan 0.000 0.492 311 T N 2.641 117.168 114.554 -0.045 0.000 2.698 311 T HA 0.371 4.723 4.350 0.004 0.000 0.295 311 T C 1.309 175.953 174.700 -0.095 0.000 1.007 311 T CA 0.113 62.168 62.100 -0.074 0.000 0.980 311 T CB 0.938 69.753 68.868 -0.088 0.000 1.036 311 T HN 0.753 nan 8.240 nan 0.000 0.526 312 A N 0.643 123.364 122.820 -0.166 0.000 1.930 312 A HA -0.022 4.300 4.320 0.004 0.000 0.217 312 A C 2.157 179.658 177.584 -0.140 0.000 1.175 312 A CA 1.716 53.643 52.037 -0.183 0.000 0.627 312 A CB -0.784 18.006 19.000 -0.351 0.000 0.815 312 A HN 0.944 nan 8.150 nan 0.000 0.443 313 D N -0.908 119.385 120.400 -0.178 0.000 2.178 313 D HA -0.112 4.531 4.640 0.004 0.000 0.202 313 D C 2.049 178.336 176.300 -0.022 0.000 0.974 313 D CA 1.153 55.117 54.000 -0.059 0.000 0.841 313 D CB 0.024 40.794 40.800 -0.050 0.000 0.953 313 D HN 0.603 nan 8.370 nan 0.000 0.478 314 Q N -0.291 119.487 119.800 -0.036 0.000 2.212 314 Q HA -0.056 4.286 4.340 0.004 0.000 0.199 314 Q C 1.972 177.962 176.000 -0.017 0.000 0.950 314 Q CA 0.569 56.360 55.803 -0.020 0.000 0.863 314 Q CB 0.088 28.812 28.738 -0.024 0.000 0.944 314 Q HN 0.129 nan 8.270 nan 0.000 0.465 315 M N -0.171 119.415 119.600 -0.024 0.000 2.132 315 M HA -0.116 4.366 4.480 0.004 0.000 0.263 315 M C 1.786 178.080 176.300 -0.009 0.000 1.065 315 M CA 1.390 56.678 55.300 -0.020 0.000 1.122 315 M CB -0.098 32.487 32.600 -0.024 0.000 1.365 315 M HN -0.014 nan 8.290 nan 0.000 0.411 316 V N -0.514 119.403 119.914 0.004 0.000 2.343 316 V HA -0.239 3.883 4.120 0.004 0.000 0.247 316 V C 2.553 178.658 176.094 0.018 0.000 1.051 316 V CA 2.091 64.401 62.300 0.017 0.000 1.036 316 V CB -1.053 30.796 31.823 0.044 0.000 0.654 316 V HN 0.714 nan 8.190 nan 0.000 0.451 317 S N -0.192 115.519 115.700 0.018 0.000 2.368 317 S HA -0.144 4.329 4.470 0.004 0.000 0.224 317 S C 2.147 176.757 174.600 0.018 0.000 1.029 317 S CA 1.503 59.716 58.200 0.021 0.000 0.988 317 S CB -0.316 62.895 63.200 0.019 0.000 0.838 317 S HN 0.596 nan 8.310 nan 0.000 0.462 318 A N 1.482 124.305 122.820 0.006 0.000 1.940 318 A HA 0.025 4.348 4.320 0.004 0.000 0.219 318 A C 2.218 179.805 177.584 0.005 0.000 1.176 318 A CA 1.512 53.549 52.037 0.000 0.000 0.631 318 A CB -0.762 18.228 19.000 -0.016 0.000 0.814 318 A HN 0.596 nan 8.150 nan 0.000 0.446 319 L N -0.863 120.363 121.223 0.007 0.000 2.109 319 L HA -0.080 4.262 4.340 0.004 0.000 0.207 319 L C 2.458 179.371 176.870 0.072 0.000 1.086 319 L CA 0.630 55.488 54.840 0.029 0.000 0.760 319 L CB -0.449 41.616 42.059 0.009 0.000 0.910 319 L HN 0.363 nan 8.230 nan 0.000 0.437 320 L N -0.439 120.814 121.223 0.051 0.000 2.141 320 L HA -0.205 4.138 4.340 0.004 0.000 0.209 320 L C 2.053 178.971 176.870 0.079 0.000 1.094 320 L CA 0.978 55.856 54.840 0.063 0.000 0.763 320 L CB -0.501 41.588 42.059 0.050 0.000 0.908 320 L HN 0.272 nan 8.230 nan 0.000 0.437 321 D N 0.142 120.583 120.400 0.068 0.000 2.183 321 D HA -0.088 4.555 4.640 0.004 0.000 0.203 321 D C 2.083 178.439 176.300 0.093 0.000 0.969 321 D CA 1.260 55.300 54.000 0.068 0.000 0.842 321 D CB 0.177 41.005 40.800 0.046 0.000 0.957 321 D HN 0.266 nan 8.370 nan 0.000 0.484 322 A N 0.535 123.424 122.820 0.116 0.000 2.169 322 A HA -0.040 4.282 4.320 0.004 0.000 0.212 322 A C 0.959 178.741 177.584 0.329 0.000 1.153 322 A CA 0.165 52.307 52.037 0.175 0.000 0.756 322 A CB -0.001 19.053 19.000 0.090 0.000 0.813 322 A HN -0.061 nan 8.150 nan 0.000 0.471 323 E N 1.632 121.981 120.200 0.248 0.000 2.502 323 E HA 0.088 4.440 4.350 0.004 0.000 0.261 323 E C -2.051 174.637 176.600 0.147 0.000 0.974 323 E CA -1.046 55.466 56.400 0.186 0.000 0.936 323 E CB 0.362 30.137 29.700 0.125 0.000 0.926 323 E HN 0.387 nan 8.360 nan 0.000 0.459 324 P HA 0.272 nan 4.420 nan 0.000 0.276 324 P C -2.442 174.864 177.300 0.010 0.000 1.261 324 P CA -1.188 61.952 63.100 0.066 0.000 0.800 324 P CB -0.214 31.490 31.700 0.007 0.000 1.066 325 P HA 0.354 nan 4.420 nan 0.000 0.276 325 P C -0.344 176.898 177.300 -0.096 0.000 1.244 325 P CA -0.371 62.686 63.100 -0.073 0.000 0.801 325 P CB 0.461 32.092 31.700 -0.116 0.000 1.006 326 I N 1.497 122.043 120.570 -0.041 0.000 2.379 326 I HA 0.104 4.277 4.170 0.004 0.000 0.290 326 I C 0.712 176.805 176.117 -0.039 0.000 1.063 326 I CA 0.050 61.319 61.300 -0.051 0.000 1.351 326 I CB -0.146 37.822 38.000 -0.053 0.000 1.410 326 I HN 0.062 nan 8.210 nan 0.000 0.505 327 L N 6.195 127.388 121.223 -0.050 0.000 2.416 327 L HA 0.436 4.779 4.340 0.004 0.000 0.262 327 L C -0.623 176.259 176.870 0.020 0.000 1.093 327 L CA -0.865 53.996 54.840 0.035 0.000 0.801 327 L CB 0.709 42.784 42.059 0.026 0.000 1.191 327 L HN 0.360 nan 8.230 nan 0.000 0.459 328 Y N -0.176 120.138 120.300 0.024 0.000 2.419 328 Y HA 0.201 4.753 4.550 0.004 0.000 0.328 328 Y C 0.740 176.687 175.900 0.078 0.000 1.162 328 Y CA -0.068 58.058 58.100 0.042 0.000 1.174 328 Y CB 1.865 40.333 38.460 0.013 0.000 1.228 328 Y HN 0.483 nan 8.280 nan 0.000 0.473 329 S N 1.093 116.940 115.700 0.245 0.000 2.572 329 S HA 0.074 4.547 4.470 0.004 0.000 0.279 329 S C -0.291 174.471 174.600 0.270 0.000 1.341 329 S CA -0.453 57.916 58.200 0.281 0.000 1.043 329 S CB 0.165 63.600 63.200 0.392 0.000 0.887 329 S HN 0.684 nan 8.310 nan 0.000 0.516 330 E N 3.232 123.581 120.200 0.248 0.000 2.103 330 E HA 0.367 4.719 4.350 0.004 0.000 0.254 330 E C -1.452 175.298 176.600 0.251 0.000 0.940 330 E CA -0.435 56.063 56.400 0.163 0.000 0.771 330 E CB 0.545 30.315 29.700 0.117 0.000 1.153 330 E HN 0.639 nan 8.360 nan 0.000 0.428 331 Y N -0.373 119.976 120.300 0.081 0.000 2.581 331 Y HA 0.360 4.912 4.550 0.004 0.000 0.337 331 Y C -0.841 175.102 175.900 0.072 0.000 1.108 331 Y CA -1.583 56.562 58.100 0.074 0.000 1.033 331 Y CB 0.901 39.418 38.460 0.095 0.000 1.318 331 Y HN 0.022 nan 8.280 nan 0.000 0.459 332 D N 4.513 124.963 120.400 0.083 0.000 2.358 332 D HA 0.170 4.813 4.640 0.004 0.000 0.258 332 D C -1.726 174.593 176.300 0.033 0.000 1.223 332 D CA -2.063 51.935 54.000 -0.004 0.000 0.886 332 D CB 1.547 42.376 40.800 0.048 0.000 1.120 332 D HN 0.522 nan 8.370 nan 0.000 0.482 333 P HA -0.013 nan 4.420 nan 0.000 0.249 333 P C 0.824 178.150 177.300 0.044 0.000 1.229 333 P CA 0.426 63.501 63.100 -0.043 0.000 0.788 333 P CB 0.053 31.657 31.700 -0.161 0.000 1.072 334 T N -4.341 110.235 114.554 0.037 0.000 3.107 334 T HA 0.289 4.642 4.350 0.004 0.000 0.249 334 T C 0.987 175.729 174.700 0.071 0.000 1.096 334 T CA -0.123 62.002 62.100 0.042 0.000 1.012 334 T CB -0.487 68.394 68.868 0.021 0.000 0.977 334 T HN 0.068 nan 8.240 nan 0.000 0.527 335 R N 1.745 122.313 120.500 0.114 0.000 2.832 335 R HA 0.832 5.175 4.340 0.004 0.000 0.271 335 R C -2.818 173.581 176.300 0.165 0.000 0.996 335 R CA -2.102 54.072 56.100 0.122 0.000 0.977 335 R CB -0.921 29.450 30.300 0.118 0.000 1.168 335 R HN 0.333 nan 8.270 nan 0.000 0.482 336 P HA 0.242 nan 4.420 nan 0.000 0.272 336 P C -0.179 177.250 177.300 0.215 0.000 1.254 336 P CA -0.257 62.934 63.100 0.153 0.000 0.795 336 P CB 0.367 32.125 31.700 0.097 0.000 1.022 337 F N -0.062 119.891 119.950 0.005 0.000 2.559 337 F HA -0.027 4.503 4.527 0.004 0.000 0.286 337 F C 2.297 178.071 175.800 -0.042 0.000 1.108 337 F CA 0.821 58.800 58.000 -0.035 0.000 1.436 337 F CB -0.537 38.440 39.000 -0.040 0.000 1.130 337 F HN 0.183 nan 8.300 nan 0.000 0.584 338 S N -0.655 115.055 115.700 0.018 0.000 2.442 338 S HA -0.236 4.236 4.470 0.004 0.000 0.236 338 S C 1.746 176.276 174.600 -0.118 0.000 1.007 338 S CA 1.270 59.431 58.200 -0.064 0.000 0.965 338 S CB -0.588 62.610 63.200 -0.003 0.000 0.773 338 S HN 0.545 nan 8.310 nan 0.000 0.504 339 E N 1.511 121.655 120.200 -0.094 0.000 2.482 339 E HA 0.241 4.594 4.350 0.004 0.000 0.196 339 E C 0.457 176.978 176.600 -0.131 0.000 1.047 339 E CA 0.220 56.573 56.400 -0.079 0.000 0.869 339 E CB -0.035 29.651 29.700 -0.023 0.000 0.836 339 E HN 0.633 nan 8.360 nan 0.000 0.520 340 A N 0.355 123.018 122.820 -0.262 0.000 2.301 340 A HA 0.368 4.690 4.320 0.004 0.000 0.312 340 A C -0.225 177.178 177.584 -0.303 0.000 1.182 340 A CA -0.456 51.389 52.037 -0.319 0.000 0.826 340 A CB 1.415 20.069 19.000 -0.576 0.000 1.134 340 A HN 0.119 nan 8.150 nan 0.000 0.501 341 S N 2.737 118.315 115.700 -0.204 0.000 2.422 341 S HA 0.194 4.667 4.470 0.004 0.000 0.283 341 S C 1.079 175.558 174.600 -0.201 0.000 1.163 341 S CA -0.292 57.805 58.200 -0.171 0.000 1.054 341 S CB -0.265 62.873 63.200 -0.104 0.000 0.967 341 S HN 0.710 nan 8.310 nan 0.000 0.499 342 M N 5.455 124.919 119.600 -0.227 0.000 2.159 342 M HA -0.076 4.407 4.480 0.004 0.000 0.263 342 M C 1.823 178.040 176.300 -0.138 0.000 1.063 342 M CA 1.755 56.931 55.300 -0.208 0.000 1.110 342 M CB -0.175 32.317 32.600 -0.180 0.000 1.374 342 M HN 0.815 nan 8.290 nan 0.000 0.411 343 M N -0.037 119.502 119.600 -0.101 0.000 2.254 343 M HA 0.072 4.555 4.480 0.004 0.000 0.265 343 M C 1.855 178.128 176.300 -0.045 0.000 1.066 343 M CA 1.833 57.097 55.300 -0.059 0.000 1.123 343 M CB -0.873 31.706 32.600 -0.036 0.000 1.388 343 M HN 0.305 nan 8.290 nan 0.000 0.425 344 G N 0.342 109.110 108.800 -0.054 0.000 2.459 344 G HA2 -0.191 3.772 3.960 0.004 0.000 0.217 344 G HA3 -0.191 3.772 3.960 0.004 0.000 0.217 344 G C 1.505 176.391 174.900 -0.022 0.000 1.183 344 G CA 1.131 46.211 45.100 -0.032 0.000 0.776 344 G HN 0.482 nan 8.290 nan 0.000 0.552 345 L N -0.127 121.066 121.223 -0.049 0.000 2.012 345 L HA -0.089 4.254 4.340 0.004 0.000 0.210 345 L C 2.984 179.843 176.870 -0.018 0.000 1.073 345 L CA 0.882 55.708 54.840 -0.024 0.000 0.748 345 L CB -0.408 41.602 42.059 -0.082 0.000 0.891 345 L HN 0.209 nan 8.230 nan 0.000 0.431 346 L N -1.194 119.986 121.223 -0.071 0.000 2.056 346 L HA -0.171 4.171 4.340 0.004 0.000 0.207 346 L C 2.597 179.478 176.870 0.019 0.000 1.078 346 L CA 1.401 56.194 54.840 -0.079 0.000 0.749 346 L CB -0.841 41.115 42.059 -0.172 0.000 0.901 346 L HN 0.258 nan 8.230 nan 0.000 0.433 347 T N -0.616 113.954 114.554 0.027 0.000 2.746 347 T HA -0.133 4.219 4.350 0.004 0.000 0.267 347 T C 1.756 176.491 174.700 0.059 0.000 1.039 347 T CA 1.193 63.327 62.100 0.057 0.000 1.142 347 T CB -0.231 68.662 68.868 0.041 0.000 0.866 347 T HN 0.303 nan 8.240 nan 0.000 0.444 348 N N 1.064 119.794 118.700 0.049 0.000 2.142 348 N HA -0.039 4.704 4.740 0.004 0.000 0.186 348 N C 1.868 177.427 175.510 0.081 0.000 1.023 348 N CA 0.780 53.866 53.050 0.060 0.000 0.852 348 N CB -0.402 38.120 38.487 0.059 0.000 0.998 348 N HN 0.208 nan 8.380 nan 0.000 0.424 349 L N 1.598 122.876 121.223 0.091 0.000 1.989 349 L HA -0.116 4.227 4.340 0.004 0.000 0.211 349 L C 2.240 179.183 176.870 0.123 0.000 1.071 349 L CA 1.852 56.759 54.840 0.111 0.000 0.749 349 L CB -0.996 41.134 42.059 0.118 0.000 0.890 349 L HN 0.104 nan 8.230 nan 0.000 0.431 350 A N -0.969 121.931 122.820 0.133 0.000 1.940 350 A HA -0.225 4.098 4.320 0.004 0.000 0.219 350 A C 1.970 179.631 177.584 0.129 0.000 1.176 350 A CA 1.917 54.053 52.037 0.166 0.000 0.631 350 A CB -0.856 18.274 19.000 0.217 0.000 0.814 350 A HN 0.587 nan 8.150 nan 0.000 0.446 351 D N -0.729 119.723 120.400 0.086 0.000 2.178 351 D HA -0.083 4.560 4.640 0.004 0.000 0.202 351 D C 2.128 178.467 176.300 0.064 0.000 0.974 351 D CA 0.880 54.905 54.000 0.040 0.000 0.841 351 D CB -0.293 40.519 40.800 0.020 0.000 0.953 351 D HN 0.430 nan 8.370 nan 0.000 0.478 352 R N 0.502 121.061 120.500 0.098 0.000 2.115 352 R HA -0.007 4.335 4.340 0.004 0.000 0.226 352 R C 2.030 178.455 176.300 0.209 0.000 1.100 352 R CA 0.636 56.818 56.100 0.137 0.000 0.980 352 R CB 0.088 30.474 30.300 0.143 0.000 0.875 352 R HN 0.275 nan 8.270 nan 0.000 0.445 353 E N 0.489 120.794 120.200 0.175 0.000 2.150 353 E HA -0.195 4.158 4.350 0.004 0.000 0.193 353 E C 1.847 178.559 176.600 0.187 0.000 0.985 353 E CA 0.711 57.222 56.400 0.186 0.000 0.814 353 E CB -0.016 29.764 29.700 0.134 0.000 0.752 353 E HN 0.096 nan 8.360 nan 0.000 0.466 354 L N 0.745 122.048 121.223 0.134 0.000 2.079 354 L HA -0.178 4.164 4.340 0.004 0.000 0.210 354 L C 2.157 179.069 176.870 0.071 0.000 1.081 354 L CA 1.287 56.181 54.840 0.091 0.000 0.752 354 L CB -0.224 41.835 42.059 -0.000 0.000 0.896 354 L HN -0.060 nan 8.230 nan 0.000 0.433 355 V N -0.691 119.252 119.914 0.048 0.000 2.295 355 V HA -0.325 3.797 4.120 0.004 0.000 0.246 355 V C 2.502 178.570 176.094 -0.044 0.000 1.049 355 V CA 2.031 64.310 62.300 -0.036 0.000 1.024 355 V CB -1.066 30.692 31.823 -0.109 0.000 0.648 355 V HN 0.554 nan 8.190 nan 0.000 0.447 356 H N -0.962 118.149 119.070 0.068 0.000 2.457 356 H HA -0.050 4.508 4.556 0.004 0.000 0.294 356 H C 2.227 177.630 175.328 0.124 0.000 1.064 356 H CA 1.761 57.861 56.048 0.088 0.000 1.330 356 H CB -0.037 29.770 29.762 0.075 0.000 1.395 356 H HN 0.398 nan 8.280 nan 0.000 0.541 357 M N 0.569 120.300 119.600 0.219 0.000 2.213 357 M HA -0.130 4.353 4.480 0.004 0.000 0.263 357 M C 1.818 178.283 176.300 0.276 0.000 1.062 357 M CA 1.211 56.654 55.300 0.238 0.000 1.105 357 M CB 0.062 32.765 32.600 0.172 0.000 1.385 357 M HN 0.097 nan 8.290 nan 0.000 0.417 358 I N 0.998 121.659 120.570 0.150 0.000 2.226 358 I HA -0.295 3.878 4.170 0.004 0.000 0.245 358 I C 1.730 177.890 176.117 0.072 0.000 1.100 358 I CA 1.282 62.634 61.300 0.088 0.000 1.374 358 I CB -1.518 36.508 38.000 0.044 0.000 1.057 358 I HN 0.392 nan 8.210 nan 0.000 0.413 359 N N 0.346 119.102 118.700 0.094 0.000 2.084 359 N HA -0.241 4.501 4.740 0.004 0.000 0.190 359 N C 1.562 177.140 175.510 0.113 0.000 1.030 359 N CA 1.335 54.438 53.050 0.088 0.000 0.849 359 N CB -0.722 37.823 38.487 0.096 0.000 1.012 359 N HN 0.536 nan 8.380 nan 0.000 0.423 360 W N 1.991 123.284 121.300 -0.012 0.000 2.355 360 W HA -0.040 4.625 4.660 0.008 0.000 0.309 360 W C 2.260 178.711 176.519 -0.115 0.000 1.206 360 W CA 2.195 59.517 57.345 -0.039 0.000 1.284 360 W CB -0.524 28.920 29.460 -0.027 0.000 1.145 360 W HN 0.063 nan 8.180 nan 0.000 0.502 361 A N 0.960 123.562 122.820 -0.363 0.000 1.940 361 A HA -0.219 4.104 4.320 0.004 0.000 0.219 361 A C 1.952 179.106 177.584 -0.715 0.000 1.176 361 A CA 1.959 53.389 52.037 -1.011 0.000 0.631 361 A CB -0.754 17.681 19.000 -0.942 0.000 0.814 361 A HN 0.435 nan 8.150 nan 0.000 0.446 362 K N -0.679 119.567 120.400 -0.257 0.000 2.362 362 K HA -0.060 4.263 4.320 0.004 0.000 0.200 362 K C 1.635 178.191 176.600 -0.074 0.000 1.046 362 K CA 0.984 57.269 56.287 -0.004 0.000 0.952 362 K CB -0.079 32.449 32.500 0.046 0.000 0.753 362 K HN 0.421 nan 8.250 nan 0.000 0.466 363 R N 0.625 121.002 120.500 -0.205 0.000 2.334 363 R HA 0.110 4.453 4.340 0.004 0.000 0.216 363 R C 0.050 176.200 176.300 -0.251 0.000 0.905 363 R CA -0.126 55.874 56.100 -0.166 0.000 1.064 363 R CB 0.501 30.735 30.300 -0.109 0.000 1.046 363 R HN -0.108 nan 8.270 nan 0.000 0.508 364 V N 4.042 123.699 119.914 -0.428 0.000 2.479 364 V HA 0.067 4.190 4.120 0.004 0.000 0.281 364 V C -2.046 173.965 176.094 -0.137 0.000 1.031 364 V CA -1.447 60.627 62.300 -0.376 0.000 1.038 364 V CB 0.755 32.211 31.823 -0.611 0.000 0.981 364 V HN -0.006 nan 8.190 nan 0.000 0.478 365 P HA 0.145 nan 4.420 nan 0.000 0.260 365 P C 0.997 178.314 177.300 0.028 0.000 1.172 365 P CA 1.614 64.702 63.100 -0.020 0.000 0.760 365 P CB 0.368 32.051 31.700 -0.028 0.000 0.773 366 G N 2.790 111.648 108.800 0.097 0.000 2.284 366 G HA2 -0.382 3.581 3.960 0.004 0.000 0.230 366 G HA3 -0.382 3.581 3.960 0.004 0.000 0.230 366 G C 0.897 175.953 174.900 0.260 0.000 1.021 366 G CA 0.186 45.423 45.100 0.227 0.000 0.619 366 G HN 0.479 nan 8.290 nan 0.000 0.510 367 F N 2.380 122.334 119.950 0.007 0.000 2.102 367 F HA 0.008 4.536 4.527 0.002 0.000 0.298 367 F C 2.729 178.523 175.800 -0.009 0.000 1.105 367 F CA 2.988 60.978 58.000 -0.017 0.000 1.239 367 F CB -0.261 38.670 39.000 -0.115 0.000 0.991 367 F HN 0.491 nan 8.300 nan 0.000 0.474 368 V N -2.680 117.271 119.914 0.062 0.000 3.510 368 V HA -0.081 4.042 4.120 0.004 0.000 0.270 368 V C 1.234 177.261 176.094 -0.111 0.000 1.201 368 V CA 1.584 63.852 62.300 -0.053 0.000 1.166 368 V CB -0.885 30.956 31.823 0.029 0.000 0.825 368 V HN 0.219 nan 8.190 nan 0.000 0.484 369 D N 0.674 121.010 120.400 -0.108 0.000 2.355 369 D HA 0.205 4.848 4.640 0.004 0.000 0.218 369 D C 0.911 177.064 176.300 -0.244 0.000 1.004 369 D CA 0.317 54.209 54.000 -0.181 0.000 0.880 369 D CB 0.250 40.894 40.800 -0.260 0.000 0.911 369 D HN 0.448 nan 8.370 nan 0.000 0.528 370 L N 1.037 122.115 121.223 -0.242 0.000 2.466 370 L HA 0.102 4.445 4.340 0.004 0.000 0.257 370 L C 1.309 178.060 176.870 -0.199 0.000 1.189 370 L CA -0.399 54.298 54.840 -0.238 0.000 0.813 370 L CB 0.570 42.444 42.059 -0.309 0.000 1.118 370 L HN -0.033 nan 8.230 nan 0.000 0.471 371 T N -1.139 113.333 114.554 -0.136 0.000 2.900 371 T HA 0.059 4.411 4.350 0.004 0.000 0.307 371 T C 0.989 175.651 174.700 -0.064 0.000 1.065 371 T CA -0.644 61.414 62.100 -0.070 0.000 1.105 371 T CB 0.897 69.763 68.868 -0.003 0.000 0.979 371 T HN 0.452 nan 8.240 nan 0.000 0.544 372 L N 1.314 122.524 121.223 -0.023 0.000 2.013 372 L HA -0.076 4.266 4.340 0.004 0.000 0.212 372 L C 2.581 179.467 176.870 0.028 0.000 1.073 372 L CA 2.483 57.313 54.840 -0.016 0.000 0.753 372 L CB -1.453 40.613 42.059 0.011 0.000 0.890 372 L HN 1.053 nan 8.230 nan 0.000 0.432 373 H N -1.096 117.994 119.070 0.033 0.000 2.352 373 H HA -0.179 4.379 4.556 0.004 0.000 0.299 373 H C 1.743 177.174 175.328 0.172 0.000 1.097 373 H CA 2.307 58.429 56.048 0.123 0.000 1.311 373 H CB -0.147 29.716 29.762 0.167 0.000 1.377 373 H HN 0.409 nan 8.280 nan 0.000 0.504 374 D N -0.089 120.310 120.400 -0.002 0.000 2.183 374 D HA -0.102 4.540 4.640 0.004 0.000 0.203 374 D C 2.203 178.549 176.300 0.077 0.000 0.969 374 D CA 0.855 54.915 54.000 0.101 0.000 0.842 374 D CB -0.205 40.639 40.800 0.072 0.000 0.957 374 D HN 0.586 nan 8.370 nan 0.000 0.484 375 Q N 0.151 119.878 119.800 -0.122 0.000 2.096 375 Q HA -0.109 4.233 4.340 0.004 0.000 0.204 375 Q C 2.307 178.364 176.000 0.095 0.000 0.982 375 Q CA 1.010 56.707 55.803 -0.177 0.000 0.850 375 Q CB 0.025 28.554 28.738 -0.348 0.000 0.901 375 Q HN 0.159 nan 8.270 nan 0.000 0.422 376 V N 0.139 120.027 119.914 -0.042 0.000 2.295 376 V HA -0.299 3.823 4.120 0.004 0.000 0.246 376 V C 2.130 178.183 176.094 -0.068 0.000 1.049 376 V CA 2.333 64.542 62.300 -0.150 0.000 1.024 376 V CB -0.756 30.752 31.823 -0.524 0.000 0.648 376 V HN 0.449 nan 8.190 nan 0.000 0.447 377 H N 0.023 119.015 119.070 -0.130 0.000 2.319 377 H HA -0.143 4.415 4.556 0.004 0.000 0.299 377 H C 2.064 177.366 175.328 -0.044 0.000 1.092 377 H CA 2.001 57.999 56.048 -0.083 0.000 1.302 377 H CB -0.229 29.407 29.762 -0.210 0.000 1.373 377 H HN 0.314 nan 8.280 nan 0.000 0.497 378 L N -0.346 120.896 121.223 0.031 0.000 2.046 378 L HA -0.169 4.173 4.340 0.004 0.000 0.208 378 L C 2.563 179.467 176.870 0.055 0.000 1.077 378 L CA 1.110 55.977 54.840 0.045 0.000 0.747 378 L CB -0.390 41.856 42.059 0.311 0.000 0.896 378 L HN 0.344 nan 8.230 nan 0.000 0.432 379 L N -0.384 120.924 121.223 0.141 0.000 2.093 379 L HA -0.218 4.125 4.340 0.004 0.000 0.208 379 L C 2.596 179.580 176.870 0.190 0.000 1.085 379 L CA 1.187 56.124 54.840 0.161 0.000 0.755 379 L CB -0.324 41.831 42.059 0.161 0.000 0.904 379 L HN 0.315 nan 8.230 nan 0.000 0.435 380 E N -0.610 119.652 120.200 0.103 0.000 2.110 380 E HA -0.246 4.106 4.350 0.004 0.000 0.193 380 E C 2.241 178.954 176.600 0.188 0.000 0.988 380 E CA 1.642 58.145 56.400 0.173 0.000 0.804 380 E CB 0.004 29.762 29.700 0.096 0.000 0.745 380 E HN 0.530 nan 8.360 nan 0.000 0.458 381 C N -0.265 119.006 119.300 -0.048 0.000 2.467 381 C HA 0.211 4.674 4.460 0.004 0.000 0.279 381 C C 2.467 177.411 174.990 -0.076 0.000 1.347 381 C CA 0.754 59.703 59.018 -0.114 0.000 1.748 381 C CB -0.326 27.236 27.740 -0.296 0.000 1.977 381 C HN 0.582 nan 8.230 nan 0.000 0.501 382 A N 0.302 123.115 122.820 -0.012 0.000 2.348 382 A HA 0.104 4.426 4.320 0.004 0.000 0.224 382 A C 1.846 179.399 177.584 -0.052 0.000 1.227 382 A CA 0.019 52.030 52.037 -0.043 0.000 0.885 382 A CB -0.584 18.426 19.000 0.017 0.000 0.933 382 A HN 0.834 nan 8.150 nan 0.000 0.506 383 W N -0.586 120.712 121.300 -0.005 0.000 2.363 383 W HA -0.157 4.505 4.660 0.003 0.000 0.296 383 W C 1.115 177.637 176.519 0.005 0.000 1.212 383 W CA 1.213 58.564 57.345 0.009 0.000 1.260 383 W CB -0.946 28.526 29.460 0.020 0.000 1.131 383 W HN 0.295 nan 8.180 nan 0.000 0.530 384 L N 1.715 122.203 121.223 -1.225 0.000 2.131 384 L HA -0.012 4.330 4.340 0.004 0.000 0.206 384 L C 2.583 179.196 176.870 -0.429 0.000 1.087 384 L CA 1.954 56.170 54.840 -1.039 0.000 0.767 384 L CB -0.906 40.328 42.059 -1.375 0.000 0.917 384 L HN -0.073 nan 8.230 nan 0.000 0.441 385 E N -0.191 119.805 120.200 -0.339 0.000 2.070 385 E HA -0.280 4.073 4.350 0.004 0.000 0.197 385 E C 2.208 178.746 176.600 -0.103 0.000 1.004 385 E CA 2.036 58.334 56.400 -0.170 0.000 0.805 385 E CB -0.298 29.326 29.700 -0.127 0.000 0.744 385 E HN 0.550 nan 8.360 nan 0.000 0.451 386 I N 0.948 121.462 120.570 -0.094 0.000 2.179 386 I HA -0.296 3.877 4.170 0.004 0.000 0.242 386 I C 2.408 178.486 176.117 -0.065 0.000 1.088 386 I CA 0.996 62.242 61.300 -0.089 0.000 1.357 386 I CB -0.248 37.702 38.000 -0.084 0.000 1.051 386 I HN 0.116 nan 8.210 nan 0.000 0.409 387 L N -0.344 120.869 121.223 -0.017 0.000 2.042 387 L HA -0.272 4.071 4.340 0.004 0.000 0.210 387 L C 2.615 179.492 176.870 0.012 0.000 1.076 387 L CA 1.634 56.492 54.840 0.030 0.000 0.749 387 L CB -0.428 41.694 42.059 0.104 0.000 0.893 387 L HN 0.329 nan 8.230 nan 0.000 0.432 388 M N -1.076 118.510 119.600 -0.024 0.000 2.236 388 M HA -0.175 4.308 4.480 0.004 0.000 0.266 388 M C 2.322 178.637 176.300 0.025 0.000 1.070 388 M CA 1.501 56.787 55.300 -0.023 0.000 1.137 388 M CB -0.122 32.445 32.600 -0.056 0.000 1.378 388 M HN 0.205 nan 8.290 nan 0.000 0.426 389 I N 0.175 120.791 120.570 0.077 0.000 2.394 389 I HA -0.165 4.008 4.170 0.004 0.000 0.251 389 I C 2.139 178.474 176.117 0.363 0.000 1.136 389 I CA 1.267 62.711 61.300 0.240 0.000 1.425 389 I CB -0.255 37.892 38.000 0.245 0.000 1.079 389 I HN 0.283 nan 8.210 nan 0.000 0.425 390 G N 0.936 109.882 108.800 0.243 0.000 2.402 390 G HA2 -0.282 3.681 3.960 0.004 0.000 0.216 390 G HA3 -0.282 3.681 3.960 0.004 0.000 0.216 390 G C 1.547 176.520 174.900 0.121 0.000 1.162 390 G CA 0.766 46.015 45.100 0.249 0.000 0.777 390 G HN 0.394 nan 8.290 nan 0.000 0.539 391 L N 1.621 122.856 121.223 0.020 0.000 2.046 391 L HA -0.057 4.285 4.340 0.004 0.000 0.208 391 L C 2.980 179.765 176.870 -0.142 0.000 1.077 391 L CA 2.240 57.004 54.840 -0.126 0.000 0.747 391 L CB -0.533 41.391 42.059 -0.226 0.000 0.896 391 L HN 0.197 nan 8.230 nan 0.000 0.432 392 V N -2.639 117.249 119.914 -0.043 0.000 2.427 392 V HA -0.258 3.865 4.120 0.004 0.000 0.248 392 V C 2.261 178.416 176.094 0.103 0.000 1.051 392 V CA 1.816 64.098 62.300 -0.029 0.000 1.048 392 V CB -1.669 30.117 31.823 -0.062 0.000 0.666 392 V HN 0.750 nan 8.190 nan 0.000 0.456 393 W N 3.350 124.633 121.300 -0.028 0.000 2.381 393 W HA -0.164 4.499 4.660 0.006 0.000 0.301 393 W C 2.653 179.026 176.519 -0.242 0.000 1.205 393 W CA 2.299 59.510 57.345 -0.223 0.000 1.285 393 W CB -0.080 28.880 29.460 -0.833 0.000 1.133 393 W HN 0.401 nan 8.180 nan 0.000 0.521 394 R N 0.145 120.467 120.500 -0.297 0.000 2.276 394 R HA 0.069 4.412 4.340 0.004 0.000 0.203 394 R C 1.676 177.832 176.300 -0.240 0.000 1.017 394 R CA 1.333 57.207 56.100 -0.377 0.000 1.010 394 R CB -0.681 29.498 30.300 -0.202 0.000 0.900 394 R HN -0.099 nan 8.270 nan 0.000 0.469 395 S N 1.134 116.712 115.700 -0.204 0.000 2.528 395 S HA 0.022 4.494 4.470 0.004 0.000 0.219 395 S C 1.587 176.123 174.600 -0.106 0.000 0.985 395 S CA 0.277 58.401 58.200 -0.126 0.000 0.914 395 S CB 0.043 63.115 63.200 -0.214 0.000 0.776 395 S HN 0.297 nan 8.310 nan 0.000 0.526 396 M N 2.059 121.538 119.600 -0.201 0.000 2.108 396 M HA -0.197 4.286 4.480 0.004 0.000 0.257 396 M C 1.153 177.308 176.300 -0.242 0.000 1.071 396 M CA 1.696 56.873 55.300 -0.205 0.000 1.093 396 M CB -0.184 32.227 32.600 -0.315 0.000 1.345 396 M HN 0.155 nan 8.290 nan 0.000 0.403 397 E N -0.993 118.986 120.200 -0.369 0.000 2.403 397 E HA 0.004 4.357 4.350 0.004 0.000 0.188 397 E C -0.549 175.622 176.600 -0.714 0.000 1.056 397 E CA -0.028 56.069 56.400 -0.505 0.000 0.892 397 E CB 0.025 29.370 29.700 -0.592 0.000 1.049 397 E HN 0.591 nan 8.360 nan 0.000 0.465 398 H N -0.039 118.935 119.070 -0.159 0.000 2.439 398 H HA 0.218 4.777 4.556 0.004 0.000 0.228 398 H C -2.579 172.678 175.328 -0.118 0.000 1.423 398 H CA -2.187 53.781 56.048 -0.133 0.000 1.386 398 H CB 0.339 30.013 29.762 -0.146 0.000 1.641 398 H HN 0.029 nan 8.280 nan 0.000 0.508 399 P HA -0.033 nan 4.420 nan 0.000 0.263 399 P C 1.262 178.546 177.300 -0.027 0.000 1.175 399 P CA 1.514 64.586 63.100 -0.047 0.000 0.761 399 P CB 0.583 32.251 31.700 -0.054 0.000 0.794 400 G N 1.786 110.565 108.800 -0.035 0.000 2.184 400 G HA2 -0.278 3.684 3.960 0.004 0.000 0.264 400 G HA3 -0.278 3.684 3.960 0.004 0.000 0.264 400 G C -0.021 174.865 174.900 -0.023 0.000 0.975 400 G CA 0.311 45.398 45.100 -0.022 0.000 0.642 400 G HN 0.568 nan 8.290 nan 0.000 0.536 401 K N -0.707 119.668 120.400 -0.043 0.000 2.435 401 K HA 0.768 5.090 4.320 0.004 0.000 0.251 401 K C -0.510 175.991 176.600 -0.166 0.000 0.954 401 K CA -0.930 55.314 56.287 -0.071 0.000 0.820 401 K CB 2.115 34.586 32.500 -0.049 0.000 1.292 401 K HN 0.074 nan 8.250 nan 0.000 0.436 402 L N 2.719 123.785 121.223 -0.262 0.000 2.298 402 L HA 0.328 4.671 4.340 0.004 0.000 0.284 402 L C -0.709 175.890 176.870 -0.452 0.000 1.013 402 L CA -0.972 53.574 54.840 -0.491 0.000 0.824 402 L CB 1.104 42.640 42.059 -0.872 0.000 1.221 402 L HN 0.338 nan 8.230 nan 0.000 0.418 403 L N 3.858 124.825 121.223 -0.426 0.000 2.384 403 L HA 0.190 4.532 4.340 0.004 0.000 0.258 403 L C 0.570 177.259 176.870 -0.303 0.000 1.266 403 L CA 0.599 55.234 54.840 -0.342 0.000 1.162 403 L CB -0.444 41.391 42.059 -0.374 0.000 1.375 403 L HN 0.412 nan 8.230 nan 0.000 0.420 404 F N 1.987 121.847 119.950 -0.150 0.000 2.186 404 F HA 0.091 4.620 4.527 0.004 0.000 0.299 404 F C 1.451 177.193 175.800 -0.097 0.000 1.090 404 F CA 1.050 58.991 58.000 -0.099 0.000 1.307 404 F CB -0.144 38.824 39.000 -0.052 0.000 1.019 404 F HN 0.533 nan 8.300 nan 0.000 0.489 405 A N -1.687 121.157 122.820 0.041 0.000 2.609 405 A HA 0.526 4.848 4.320 0.004 0.000 0.291 405 A C -2.087 175.359 177.584 -0.231 0.000 1.096 405 A CA -1.128 50.833 52.037 -0.127 0.000 0.684 405 A CB 0.451 19.399 19.000 -0.086 0.000 1.282 405 A HN -0.164 nan 8.150 nan 0.000 0.412 406 P HA -0.124 nan 4.420 nan 0.000 0.218 406 P C 0.566 177.761 177.300 -0.175 0.000 1.146 406 P CA 1.766 64.649 63.100 -0.362 0.000 0.813 406 P CB 0.076 31.452 31.700 -0.541 0.000 0.778 407 N N -1.032 117.599 118.700 -0.115 0.000 2.275 407 N HA 0.134 4.876 4.740 0.004 0.000 0.236 407 N C -0.393 175.226 175.510 0.182 0.000 1.154 407 N CA -0.190 52.926 53.050 0.110 0.000 0.866 407 N CB -0.127 38.518 38.487 0.262 0.000 1.093 407 N HN 0.044 nan 8.380 nan 0.000 0.515 408 L N 0.532 121.808 121.223 0.088 0.000 2.549 408 L HA 0.453 4.796 4.340 0.004 0.000 0.260 408 L C -1.958 174.974 176.870 0.103 0.000 1.109 408 L CA -0.608 54.315 54.840 0.138 0.000 0.900 408 L CB 1.226 43.404 42.059 0.198 0.000 1.119 408 L HN 0.043 nan 8.230 nan 0.000 0.471 409 L N 4.616 125.858 121.223 0.032 0.000 2.295 409 L HA 0.649 4.991 4.340 0.004 0.000 0.281 409 L C -1.335 175.559 176.870 0.040 0.000 1.018 409 L CA -0.134 54.695 54.840 -0.019 0.000 0.841 409 L CB 1.153 43.137 42.059 -0.124 0.000 1.218 409 L HN 0.427 nan 8.230 nan 0.000 0.424 410 L N 3.894 125.189 121.223 0.120 0.000 2.346 410 L HA 0.549 4.892 4.340 0.004 0.000 0.276 410 L C -0.477 176.475 176.870 0.138 0.000 1.006 410 L CA -1.049 53.906 54.840 0.192 0.000 0.817 410 L CB 1.852 44.145 42.059 0.390 0.000 1.272 410 L HN 0.568 nan 8.230 nan 0.000 0.421 411 D N 0.990 121.486 120.400 0.161 0.000 2.432 411 D HA 0.178 4.821 4.640 0.004 0.000 0.258 411 D C 1.004 177.468 176.300 0.273 0.000 1.146 411 D CA -0.805 53.281 54.000 0.142 0.000 1.015 411 D CB 0.740 41.591 40.800 0.086 0.000 1.107 411 D HN 0.559 nan 8.370 nan 0.000 0.529 412 R N 0.359 120.988 120.500 0.215 0.000 2.115 412 R HA -0.121 4.222 4.340 0.004 0.000 0.230 412 R C 0.964 177.351 176.300 0.145 0.000 1.111 412 R CA 1.109 57.366 56.100 0.262 0.000 0.976 412 R CB -0.697 29.694 30.300 0.151 0.000 0.870 412 R HN 0.307 nan 8.270 nan 0.000 0.445 413 N N 0.768 119.527 118.700 0.097 0.000 2.381 413 N HA -0.098 4.645 4.740 0.004 0.000 0.182 413 N C 1.394 176.927 175.510 0.038 0.000 1.025 413 N CA 1.043 54.120 53.050 0.045 0.000 0.888 413 N CB 0.080 38.589 38.487 0.038 0.000 0.965 413 N HN 0.425 nan 8.380 nan 0.000 0.438 414 Q N -1.117 118.745 119.800 0.103 0.000 2.369 414 Q HA 0.063 4.405 4.340 0.004 0.000 0.206 414 Q C 1.865 177.844 176.000 -0.034 0.000 0.963 414 Q CA 0.880 56.745 55.803 0.105 0.000 0.894 414 Q CB 0.100 28.965 28.738 0.212 0.000 0.965 414 Q HN 0.410 nan 8.270 nan 0.000 0.475 415 G N 1.119 109.786 108.800 -0.222 0.000 2.430 415 G HA2 -0.194 3.769 3.960 0.004 0.000 0.216 415 G HA3 -0.194 3.769 3.960 0.004 0.000 0.216 415 G C 1.159 175.779 174.900 -0.467 0.000 1.146 415 G CA 0.159 44.723 45.100 -0.893 0.000 0.793 415 G HN 0.204 nan 8.290 nan 0.000 0.537 416 K N -0.039 120.220 120.400 -0.236 0.000 2.281 416 K HA -0.091 4.232 4.320 0.004 0.000 0.203 416 K C 2.359 178.886 176.600 -0.122 0.000 1.046 416 K CA 0.888 57.088 56.287 -0.145 0.000 0.938 416 K CB -0.428 32.026 32.500 -0.077 0.000 0.737 416 K HN 0.308 nan 8.250 nan 0.000 0.458 417 C N 0.830 120.056 119.300 -0.124 0.000 2.398 417 C HA -0.080 4.382 4.460 0.004 0.000 0.279 417 C C 1.220 176.148 174.990 -0.104 0.000 1.250 417 C CA 0.215 59.173 59.018 -0.100 0.000 1.786 417 C CB -0.579 27.103 27.740 -0.097 0.000 2.018 417 C HN 0.110 nan 8.230 nan 0.000 0.494 418 V N 1.128 120.962 119.914 -0.133 0.000 2.448 418 V HA 0.237 4.360 4.120 0.004 0.000 0.295 418 V C 0.082 176.151 176.094 -0.041 0.000 1.025 418 V CA -0.663 61.593 62.300 -0.074 0.000 0.859 418 V CB 1.544 33.336 31.823 -0.051 0.000 0.988 418 V HN 0.358 nan 8.190 nan 0.000 0.431 419 E N 3.453 123.658 120.200 0.009 0.000 2.480 419 E HA 0.183 4.536 4.350 0.004 0.000 0.258 419 E C 1.234 177.924 176.600 0.150 0.000 0.984 419 E CA 1.009 57.431 56.400 0.038 0.000 0.930 419 E CB 0.380 30.098 29.700 0.030 0.000 0.936 419 E HN 1.131 nan 8.360 nan 0.000 0.466 420 G N 4.264 113.090 108.800 0.044 0.000 2.184 420 G HA2 -0.351 3.612 3.960 0.004 0.000 0.264 420 G HA3 -0.351 3.612 3.960 0.004 0.000 0.264 420 G C 0.649 175.321 174.900 -0.381 0.000 0.975 420 G CA 0.674 45.753 45.100 -0.034 0.000 0.642 420 G HN 0.640 nan 8.290 nan 0.000 0.536 421 M N -0.241 119.169 119.600 -0.316 0.000 2.435 421 M HA 0.328 4.811 4.480 0.004 0.000 0.265 421 M C 2.371 178.444 176.300 -0.379 0.000 1.104 421 M CA 1.476 56.498 55.300 -0.464 0.000 1.140 421 M CB 0.076 32.477 32.600 -0.333 0.000 1.372 421 M HN 0.213 nan 8.290 nan 0.000 0.456 422 V N 1.051 120.780 119.914 -0.308 0.000 2.469 422 V HA -0.286 3.837 4.120 0.004 0.000 0.251 422 V C 1.645 177.707 176.094 -0.053 0.000 1.064 422 V CA 2.284 64.468 62.300 -0.194 0.000 1.066 422 V CB -0.336 31.410 31.823 -0.127 0.000 0.667 422 V HN 0.531 nan 8.190 nan 0.000 0.461 423 E N 0.014 120.162 120.200 -0.087 0.000 2.077 423 E HA -0.175 4.177 4.350 0.004 0.000 0.193 423 E C 2.061 178.651 176.600 -0.018 0.000 0.989 423 E CA 1.792 58.163 56.400 -0.049 0.000 0.800 423 E CB -0.254 29.401 29.700 -0.075 0.000 0.746 423 E HN 0.551 nan 8.360 nan 0.000 0.452 424 I N -0.032 120.513 120.570 -0.043 0.000 2.202 424 I HA -0.222 3.951 4.170 0.004 0.000 0.242 424 I C 2.179 178.403 176.117 0.177 0.000 1.091 424 I CA 1.409 62.728 61.300 0.031 0.000 1.368 424 I CB -1.215 36.792 38.000 0.011 0.000 1.058 424 I HN 0.126 nan 8.210 nan 0.000 0.410 425 F N 1.670 121.603 119.950 -0.027 0.000 2.091 425 F HA -0.290 4.239 4.527 0.005 0.000 0.299 425 F C 2.466 178.252 175.800 -0.023 0.000 1.103 425 F CA 1.187 59.191 58.000 0.008 0.000 1.228 425 F CB -0.209 38.812 39.000 0.035 0.000 0.984 425 F HN 0.150 nan 8.300 nan 0.000 0.477 426 D N -0.035 120.462 120.400 0.163 0.000 2.144 426 D HA -0.175 4.468 4.640 0.004 0.000 0.199 426 D C 2.239 178.552 176.300 0.021 0.000 0.984 426 D CA 1.226 55.268 54.000 0.070 0.000 0.834 426 D CB -0.267 40.562 40.800 0.047 0.000 0.955 426 D HN 0.302 nan 8.370 nan 0.000 0.465 427 M N -0.193 119.421 119.600 0.024 0.000 2.132 427 M HA -0.077 4.405 4.480 0.004 0.000 0.263 427 M C 2.281 178.552 176.300 -0.049 0.000 1.065 427 M CA 0.860 56.161 55.300 0.001 0.000 1.122 427 M CB -0.148 32.468 32.600 0.027 0.000 1.365 427 M HN -0.010 nan 8.290 nan 0.000 0.411 428 L N 0.080 121.269 121.223 -0.056 0.000 2.042 428 L HA -0.231 4.111 4.340 0.004 0.000 0.210 428 L C 2.350 179.121 176.870 -0.165 0.000 1.076 428 L CA 1.221 55.983 54.840 -0.129 0.000 0.749 428 L CB -0.657 41.305 42.059 -0.162 0.000 0.893 428 L HN 0.309 nan 8.230 nan 0.000 0.432 429 L N -0.575 120.572 121.223 -0.127 0.000 2.046 429 L HA -0.194 4.149 4.340 0.004 0.000 0.208 429 L C 2.853 179.650 176.870 -0.122 0.000 1.077 429 L CA 1.172 55.937 54.840 -0.124 0.000 0.747 429 L CB -0.713 41.303 42.059 -0.072 0.000 0.896 429 L HN 0.241 nan 8.230 nan 0.000 0.432 430 A N -0.462 122.294 122.820 -0.107 0.000 1.933 430 A HA -0.189 4.134 4.320 0.004 0.000 0.218 430 A C 2.357 179.826 177.584 -0.190 0.000 1.175 430 A CA 2.248 54.213 52.037 -0.120 0.000 0.628 430 A CB -0.870 18.074 19.000 -0.093 0.000 0.814 430 A HN 0.413 nan 8.150 nan 0.000 0.444 431 T N -0.669 113.738 114.554 -0.245 0.000 2.746 431 T HA -0.128 4.225 4.350 0.004 0.000 0.267 431 T C 2.235 176.628 174.700 -0.511 0.000 1.039 431 T CA 1.591 63.439 62.100 -0.420 0.000 1.142 431 T CB -0.381 68.215 68.868 -0.454 0.000 0.866 431 T HN 0.466 nan 8.240 nan 0.000 0.444 432 S N 0.744 116.244 115.700 -0.333 0.000 2.370 432 S HA -0.156 4.317 4.470 0.004 0.000 0.226 432 S C 2.373 176.914 174.600 -0.098 0.000 1.033 432 S CA 1.666 59.752 58.200 -0.190 0.000 1.011 432 S CB -0.602 62.505 63.200 -0.155 0.000 0.852 432 S HN 0.506 nan 8.310 nan 0.000 0.457 433 S N 0.664 116.296 115.700 -0.113 0.000 2.382 433 S HA -0.128 4.345 4.470 0.004 0.000 0.228 433 S C 1.978 176.552 174.600 -0.043 0.000 1.027 433 S CA 1.636 59.794 58.200 -0.071 0.000 0.991 433 S CB -0.394 62.761 63.200 -0.076 0.000 0.823 433 S HN 0.568 nan 8.310 nan 0.000 0.469 434 R N 0.342 120.794 120.500 -0.080 0.000 2.075 434 R HA 0.105 4.448 4.340 0.004 0.000 0.232 434 R C 2.023 178.411 176.300 0.147 0.000 1.126 434 R CA 1.795 57.880 56.100 -0.024 0.000 0.963 434 R CB -0.990 29.242 30.300 -0.113 0.000 0.858 434 R HN 0.573 nan 8.270 nan 0.000 0.435 435 F N 0.359 120.297 119.950 -0.020 0.000 2.069 435 F HA -0.244 4.285 4.527 0.005 0.000 0.298 435 F C 2.678 178.475 175.800 -0.005 0.000 1.113 435 F CA 1.208 59.218 58.000 0.017 0.000 1.214 435 F CB -0.260 38.769 39.000 0.048 0.000 0.978 435 F HN 0.150 nan 8.300 nan 0.000 0.474 436 R N 0.964 121.558 120.500 0.156 0.000 2.091 436 R HA -0.260 4.083 4.340 0.004 0.000 0.238 436 R C 2.253 178.569 176.300 0.027 0.000 1.136 436 R CA 1.993 58.114 56.100 0.036 0.000 0.959 436 R CB -0.411 29.876 30.300 -0.021 0.000 0.856 436 R HN 0.358 nan 8.270 nan 0.000 0.437 437 M N -0.593 119.027 119.600 0.034 0.000 2.319 437 M HA -0.056 4.427 4.480 0.004 0.000 0.265 437 M C 1.595 177.911 176.300 0.027 0.000 1.068 437 M CA 1.568 56.878 55.300 0.016 0.000 1.118 437 M CB 0.146 32.749 32.600 0.006 0.000 1.395 437 M HN 0.144 nan 8.290 nan 0.000 0.435 438 M N 0.114 119.750 119.600 0.060 0.000 2.556 438 M HA 0.057 4.539 4.480 0.004 0.000 0.245 438 M C 0.288 176.608 176.300 0.034 0.000 1.128 438 M CA 0.181 55.513 55.300 0.053 0.000 1.069 438 M CB -0.113 32.541 32.600 0.089 0.000 1.469 438 M HN 0.466 nan 8.290 nan 0.000 0.494 439 N N 1.747 120.467 118.700 0.032 0.000 2.738 439 N HA -0.165 4.577 4.740 0.004 0.000 0.249 439 N C -0.763 174.765 175.510 0.030 0.000 1.047 439 N CA 0.156 53.217 53.050 0.018 0.000 0.707 439 N CB -1.204 37.285 38.487 0.004 0.000 0.937 439 N HN 0.280 nan 8.380 nan 0.000 0.545 440 L N 0.437 121.684 121.223 0.040 0.000 2.525 440 L HA 0.150 4.493 4.340 0.004 0.000 0.278 440 L C 0.433 177.383 176.870 0.133 0.000 1.218 440 L CA 0.779 55.630 54.840 0.017 0.000 0.878 440 L CB 0.549 42.523 42.059 -0.141 0.000 1.127 440 L HN 0.175 nan 8.230 nan 0.000 0.492 441 Q N 3.226 123.071 119.800 0.076 0.000 2.257 441 Q HA 0.328 4.671 4.340 0.004 0.000 0.262 441 Q C 1.011 177.036 176.000 0.042 0.000 0.997 441 Q CA 0.208 56.081 55.803 0.116 0.000 0.873 441 Q CB 1.501 30.265 28.738 0.044 0.000 1.312 441 Q HN 0.901 nan 8.270 nan 0.000 0.450 442 G N 1.527 110.399 108.800 0.120 0.000 2.505 442 G HA2 -0.316 3.647 3.960 0.004 0.000 0.220 442 G HA3 -0.316 3.647 3.960 0.004 0.000 0.220 442 G C 0.938 175.768 174.900 -0.118 0.000 1.145 442 G CA 1.073 46.116 45.100 -0.094 0.000 0.761 442 G HN 0.532 nan 8.290 nan 0.000 0.571 443 E N 0.446 120.623 120.200 -0.039 0.000 2.152 443 E HA 0.025 4.377 4.350 0.004 0.000 0.192 443 E C 2.462 179.021 176.600 -0.070 0.000 0.983 443 E CA 1.009 57.388 56.400 -0.036 0.000 0.818 443 E CB -0.109 29.588 29.700 -0.004 0.000 0.758 443 E HN 0.629 nan 8.360 nan 0.000 0.467 444 E N -0.263 119.889 120.200 -0.080 0.000 2.072 444 E HA -0.130 4.223 4.350 0.004 0.000 0.190 444 E C 1.773 178.277 176.600 -0.160 0.000 0.982 444 E CA 0.701 57.043 56.400 -0.097 0.000 0.803 444 E CB -0.220 29.431 29.700 -0.080 0.000 0.755 444 E HN 0.242 nan 8.360 nan 0.000 0.453 445 F N 2.025 121.725 119.950 -0.416 0.000 2.126 445 F HA -0.241 4.289 4.527 0.005 0.000 0.299 445 F C 2.159 177.727 175.800 -0.386 0.000 1.096 445 F CA 1.614 59.285 58.000 -0.548 0.000 1.255 445 F CB -0.356 37.971 39.000 -1.122 0.000 0.997 445 F HN -0.079 nan 8.300 nan 0.000 0.479 446 V N -1.909 117.696 119.914 -0.515 0.000 2.548 446 V HA -0.208 3.915 4.120 0.004 0.000 0.249 446 V C 2.377 178.295 176.094 -0.293 0.000 1.055 446 V CA 1.531 63.533 62.300 -0.498 0.000 1.065 446 V CB -1.835 29.881 31.823 -0.178 0.000 0.681 446 V HN 0.527 nan 8.190 nan 0.000 0.462 447 C N 0.399 119.575 119.300 -0.206 0.000 2.432 447 C HA -0.020 4.443 4.460 0.004 0.000 0.277 447 C C 2.766 177.673 174.990 -0.138 0.000 1.249 447 C CA 1.313 60.256 59.018 -0.124 0.000 1.725 447 C CB -1.211 26.482 27.740 -0.080 0.000 2.028 447 C HN 0.603 nan 8.230 nan 0.000 0.477 448 L N 0.699 121.805 121.223 -0.195 0.000 2.042 448 L HA -0.207 4.136 4.340 0.004 0.000 0.210 448 L C 2.645 179.415 176.870 -0.167 0.000 1.076 448 L CA 1.734 56.484 54.840 -0.151 0.000 0.749 448 L CB -0.721 41.256 42.059 -0.136 0.000 0.893 448 L HN 0.406 nan 8.230 nan 0.000 0.432 449 K N -0.218 119.979 120.400 -0.339 0.000 2.057 449 K HA -0.146 4.177 4.320 0.004 0.000 0.207 449 K C 2.238 178.875 176.600 0.061 0.000 1.049 449 K CA 1.572 57.699 56.287 -0.266 0.000 0.931 449 K CB 0.058 32.190 32.500 -0.613 0.000 0.714 449 K HN 0.112 nan 8.250 nan 0.000 0.440 450 S N 0.806 116.557 115.700 0.085 0.000 2.383 450 S HA -0.059 4.413 4.470 0.004 0.000 0.227 450 S C 1.799 176.415 174.600 0.027 0.000 1.026 450 S CA 1.033 59.289 58.200 0.093 0.000 0.981 450 S CB -0.176 63.020 63.200 -0.008 0.000 0.818 450 S HN 0.260 nan 8.310 nan 0.000 0.472 451 I N 1.252 121.821 120.570 -0.002 0.000 2.226 451 I HA -0.202 3.971 4.170 0.004 0.000 0.245 451 I C 2.002 178.126 176.117 0.011 0.000 1.100 451 I CA 1.151 62.451 61.300 0.001 0.000 1.374 451 I CB -0.369 37.628 38.000 -0.006 0.000 1.057 451 I HN 0.254 nan 8.210 nan 0.000 0.413 452 I N 0.117 120.695 120.570 0.013 0.000 2.127 452 I HA -0.332 3.841 4.170 0.004 0.000 0.241 452 I C 2.547 178.686 176.117 0.036 0.000 1.075 452 I CA 1.348 62.655 61.300 0.011 0.000 1.334 452 I CB -0.368 37.632 38.000 0.000 0.000 1.040 452 I HN 0.240 nan 8.210 nan 0.000 0.405 453 L N 0.669 121.945 121.223 0.088 0.000 2.013 453 L HA -0.234 4.108 4.340 0.004 0.000 0.212 453 L C 2.223 179.150 176.870 0.095 0.000 1.073 453 L CA 2.019 56.919 54.840 0.100 0.000 0.753 453 L CB -0.479 41.625 42.059 0.075 0.000 0.890 453 L HN 0.156 nan 8.230 nan 0.000 0.432 454 L N -0.918 120.349 121.223 0.075 0.000 2.209 454 L HA -0.072 4.271 4.340 0.004 0.000 0.207 454 L C 2.209 179.116 176.870 0.062 0.000 1.094 454 L CA 1.166 56.062 54.840 0.093 0.000 0.790 454 L CB -0.443 41.644 42.059 0.047 0.000 0.932 454 L HN 0.406 nan 8.230 nan 0.000 0.447 455 N N -0.771 117.940 118.700 0.019 0.000 2.336 455 N HA -0.108 4.635 4.740 0.004 0.000 0.177 455 N C 1.864 177.336 175.510 -0.063 0.000 1.018 455 N CA 1.056 54.091 53.050 -0.025 0.000 0.878 455 N CB 0.196 38.657 38.487 -0.043 0.000 0.997 455 N HN -0.011 nan 8.380 nan 0.000 0.433 456 S N -1.205 114.463 115.700 -0.054 0.000 2.382 456 S HA -0.010 4.463 4.470 0.004 0.000 0.228 456 S C 1.613 176.152 174.600 -0.103 0.000 1.027 456 S CA 1.227 59.371 58.200 -0.093 0.000 0.991 456 S CB -0.430 62.721 63.200 -0.082 0.000 0.823 456 S HN 0.583 nan 8.310 nan 0.000 0.469 457 G N -0.024 108.720 108.800 -0.094 0.000 3.233 457 G HA2 0.153 4.116 3.960 0.004 0.000 0.234 457 G HA3 0.153 4.116 3.960 0.004 0.000 0.234 457 G C 0.996 175.872 174.900 -0.040 0.000 1.137 457 G CA -0.092 44.914 45.100 -0.155 0.000 0.763 457 G HN 0.364 nan 8.290 nan 0.000 0.549 458 V N -0.149 119.855 119.914 0.150 0.000 2.970 458 V HA -0.022 4.101 4.120 0.004 0.000 0.260 458 V C 1.751 178.240 176.094 0.659 0.000 1.100 458 V CA 1.112 63.710 62.300 0.495 0.000 1.122 458 V CB -0.448 31.579 31.823 0.341 0.000 0.721 458 V HN 0.453 nan 8.190 nan 0.000 0.483 459 Y N 0.559 120.970 120.300 0.184 0.000 2.500 459 Y HA 0.170 4.723 4.550 0.004 0.000 0.270 459 Y C 2.299 178.284 175.900 0.141 0.000 1.134 459 Y CA 0.734 58.941 58.100 0.178 0.000 1.293 459 Y CB -0.702 37.835 38.460 0.128 0.000 1.063 459 Y HN 0.479 nan 8.280 nan 0.000 0.534 460 T N -3.007 111.690 114.554 0.238 0.000 3.186 460 T HA 0.209 4.562 4.350 0.004 0.000 0.257 460 T C 0.039 174.748 174.700 0.016 0.000 1.029 460 T CA -0.254 61.938 62.100 0.153 0.000 0.916 460 T CB -1.047 67.926 68.868 0.174 0.000 1.041 460 T HN -0.149 nan 8.240 nan 0.000 0.562 461 F N 2.260 122.220 119.950 0.017 0.000 2.538 461 F HA 0.293 4.822 4.527 0.004 0.000 0.371 461 F C 1.561 177.344 175.800 -0.028 0.000 1.087 461 F CA -1.168 56.738 58.000 -0.157 0.000 1.250 461 F CB 0.237 39.171 39.000 -0.111 0.000 1.110 461 F HN -0.038 nan 8.300 nan 0.000 0.570 462 L N 1.017 122.323 121.223 0.139 0.000 1.908 462 L HA -0.165 4.177 4.340 0.004 0.000 0.227 462 L C 1.777 178.704 176.870 0.094 0.000 1.087 462 L CA 1.055 55.957 54.840 0.103 0.000 0.797 462 L CB -1.562 40.544 42.059 0.079 0.000 0.893 462 L HN 0.550 nan 8.230 nan 0.000 0.432 463 S N -1.152 114.593 115.700 0.075 0.000 3.004 463 S HA 0.008 4.480 4.470 0.004 0.000 0.258 463 S C 0.592 175.216 174.600 0.041 0.000 1.450 463 S CA 0.584 58.810 58.200 0.042 0.000 1.028 463 S CB 0.052 63.264 63.200 0.020 0.000 0.901 463 S HN 0.471 nan 8.310 nan 0.000 0.532 464 S N 0.210 115.919 115.700 0.014 0.000 2.539 464 S HA 0.142 4.614 4.470 0.004 0.000 0.176 464 S C -0.266 174.327 174.600 -0.011 0.000 0.829 464 S CA -0.374 57.827 58.200 0.002 0.000 0.990 464 S CB 0.227 63.432 63.200 0.009 0.000 1.717 464 S HN 0.935 nan 8.310 nan 0.000 0.519 465 T N -0.315 114.228 114.554 -0.019 0.000 2.701 465 T HA 0.406 4.758 4.350 0.004 0.000 0.303 465 T C 1.392 176.074 174.700 -0.030 0.000 1.030 465 T CA -0.519 61.566 62.100 -0.025 0.000 1.010 465 T CB 0.367 69.216 68.868 -0.031 0.000 1.007 465 T HN 0.068 nan 8.240 nan 0.000 0.532 466 L N 0.743 121.949 121.223 -0.029 0.000 2.012 466 L HA 0.021 4.364 4.340 0.004 0.000 0.210 466 L C 2.756 179.602 176.870 -0.041 0.000 1.073 466 L CA 2.016 56.838 54.840 -0.030 0.000 0.748 466 L CB -1.200 40.844 42.059 -0.026 0.000 0.891 466 L HN 0.933 nan 8.230 nan 0.000 0.431 467 K N -1.246 119.126 120.400 -0.047 0.000 2.059 467 K HA -0.250 4.073 4.320 0.004 0.000 0.212 467 K C 2.348 178.897 176.600 -0.084 0.000 1.050 467 K CA 1.899 58.150 56.287 -0.060 0.000 0.927 467 K CB -0.370 32.097 32.500 -0.055 0.000 0.714 467 K HN 0.443 nan 8.250 nan 0.000 0.447 468 S N 0.339 115.987 115.700 -0.086 0.000 2.383 468 S HA -0.084 4.388 4.470 0.004 0.000 0.227 468 S C 1.953 176.476 174.600 -0.127 0.000 1.026 468 S CA 1.031 59.151 58.200 -0.134 0.000 0.981 468 S CB -0.243 62.901 63.200 -0.093 0.000 0.818 468 S HN 0.359 nan 8.310 nan 0.000 0.472 469 L N 0.738 121.920 121.223 -0.069 0.000 2.056 469 L HA -0.013 4.330 4.340 0.004 0.000 0.207 469 L C 2.737 179.587 176.870 -0.035 0.000 1.078 469 L CA 1.541 56.357 54.840 -0.041 0.000 0.749 469 L CB -0.654 41.392 42.059 -0.023 0.000 0.901 469 L HN 0.319 nan 8.230 nan 0.000 0.433 470 E N -0.035 120.140 120.200 -0.042 0.000 2.118 470 E HA -0.210 4.143 4.350 0.004 0.000 0.195 470 E C 2.215 178.796 176.600 -0.032 0.000 0.992 470 E CA 1.085 57.466 56.400 -0.030 0.000 0.804 470 E CB 0.045 29.719 29.700 -0.044 0.000 0.741 470 E HN 0.413 nan 8.360 nan 0.000 0.458 471 E N 0.828 120.972 120.200 -0.092 0.000 2.051 471 E HA -0.179 4.174 4.350 0.004 0.000 0.192 471 E C 1.966 178.510 176.600 -0.092 0.000 0.991 471 E CA 0.949 57.275 56.400 -0.124 0.000 0.799 471 E CB -0.093 29.446 29.700 -0.268 0.000 0.748 471 E HN 0.261 nan 8.360 nan 0.000 0.449 472 K N 0.764 121.092 120.400 -0.121 0.000 2.097 472 K HA -0.172 4.150 4.320 0.004 0.000 0.206 472 K C 1.941 178.593 176.600 0.087 0.000 1.049 472 K CA 1.373 57.642 56.287 -0.030 0.000 0.933 472 K CB -0.160 32.363 32.500 0.039 0.000 0.717 472 K HN 0.028 nan 8.250 nan 0.000 0.442 473 D N 0.625 121.079 120.400 0.090 0.000 2.117 473 D HA -0.207 4.435 4.640 0.004 0.000 0.197 473 D C 1.932 178.304 176.300 0.119 0.000 0.987 473 D CA 1.180 55.253 54.000 0.121 0.000 0.829 473 D CB -0.063 40.783 40.800 0.077 0.000 0.961 473 D HN 0.278 nan 8.370 nan 0.000 0.460 474 H N 0.263 119.335 119.070 0.003 0.000 2.321 474 H HA -0.074 4.484 4.556 0.004 0.000 0.300 474 H C 2.351 177.677 175.328 -0.004 0.000 1.087 474 H CA 1.347 57.391 56.048 -0.007 0.000 1.319 474 H CB -0.229 29.511 29.762 -0.036 0.000 1.379 474 H HN 0.207 nan 8.280 nan 0.000 0.501 475 I N 0.289 120.813 120.570 -0.078 0.000 2.208 475 I HA -0.300 3.872 4.170 0.004 0.000 0.245 475 I C 2.288 178.311 176.117 -0.155 0.000 1.097 475 I CA 1.575 62.776 61.300 -0.165 0.000 1.363 475 I CB -0.462 37.472 38.000 -0.109 0.000 1.051 475 I HN 0.354 nan 8.210 nan 0.000 0.413 476 H N -0.155 118.914 119.070 -0.002 0.000 2.462 476 H HA -0.007 4.551 4.556 0.004 0.000 0.292 476 H C 2.388 177.704 175.328 -0.021 0.000 1.049 476 H CA 0.768 56.828 56.048 0.019 0.000 1.334 476 H CB 0.163 29.953 29.762 0.048 0.000 1.404 476 H HN 0.147 nan 8.280 nan 0.000 0.544 477 R N -0.068 120.461 120.500 0.047 0.000 2.092 477 R HA -0.093 4.250 4.340 0.004 0.000 0.231 477 R C 2.106 178.360 176.300 -0.076 0.000 1.119 477 R CA 1.238 57.329 56.100 -0.015 0.000 0.970 477 R CB -0.086 30.197 30.300 -0.029 0.000 0.864 477 R HN 0.176 nan 8.270 nan 0.000 0.440 478 V N 1.360 121.166 119.914 -0.179 0.000 2.379 478 V HA -0.200 3.923 4.120 0.004 0.000 0.245 478 V C 2.307 178.360 176.094 -0.068 0.000 1.044 478 V CA 1.428 63.631 62.300 -0.161 0.000 1.036 478 V CB -0.403 31.273 31.823 -0.246 0.000 0.664 478 V HN 0.259 nan 8.190 nan 0.000 0.453 479 L N -0.052 121.149 121.223 -0.036 0.000 2.079 479 L HA -0.234 4.108 4.340 0.004 0.000 0.210 479 L C 2.377 179.262 176.870 0.024 0.000 1.081 479 L CA 1.662 56.509 54.840 0.010 0.000 0.752 479 L CB -0.718 41.376 42.059 0.059 0.000 0.896 479 L HN 0.330 nan 8.230 nan 0.000 0.433 480 D N -0.056 120.363 120.400 0.032 0.000 2.104 480 D HA -0.224 4.418 4.640 0.004 0.000 0.194 480 D C 2.135 178.441 176.300 0.011 0.000 0.994 480 D CA 1.293 55.310 54.000 0.028 0.000 0.830 480 D CB -0.029 40.788 40.800 0.028 0.000 0.959 480 D HN 0.148 nan 8.370 nan 0.000 0.452 481 K N 0.709 121.106 120.400 -0.006 0.000 2.148 481 K HA -0.008 4.314 4.320 0.004 0.000 0.204 481 K C 1.921 178.516 176.600 -0.007 0.000 1.050 481 K CA 0.803 57.084 56.287 -0.011 0.000 0.942 481 K CB -0.334 32.151 32.500 -0.025 0.000 0.724 481 K HN 0.145 nan 8.250 nan 0.000 0.446 482 I N 0.598 121.162 120.570 -0.010 0.000 2.439 482 I HA -0.197 3.976 4.170 0.004 0.000 0.251 482 I C 1.704 177.825 176.117 0.007 0.000 1.139 482 I CA 1.166 62.462 61.300 -0.007 0.000 1.438 482 I CB -0.452 37.538 38.000 -0.016 0.000 1.085 482 I HN 0.192 nan 8.210 nan 0.000 0.427 483 T N 0.254 114.818 114.554 0.016 0.000 2.708 483 T HA -0.178 4.174 4.350 0.004 0.000 0.266 483 T C 1.497 176.217 174.700 0.032 0.000 1.037 483 T CA 1.629 63.745 62.100 0.026 0.000 1.146 483 T CB -0.345 68.542 68.868 0.032 0.000 0.865 483 T HN 0.292 nan 8.240 nan 0.000 0.435 484 D N 0.954 121.371 120.400 0.029 0.000 2.158 484 D HA -0.083 4.559 4.640 0.004 0.000 0.197 484 D C 2.305 178.642 176.300 0.061 0.000 0.995 484 D CA 1.269 55.291 54.000 0.037 0.000 0.846 484 D CB -0.658 40.153 40.800 0.018 0.000 0.941 484 D HN 0.347 nan 8.370 nan 0.000 0.456 485 T N 0.810 115.392 114.554 0.047 0.000 2.737 485 T HA -0.040 4.312 4.350 0.004 0.000 0.265 485 T C 2.232 176.989 174.700 0.094 0.000 1.038 485 T CA 0.443 62.589 62.100 0.075 0.000 1.144 485 T CB -0.293 68.594 68.868 0.032 0.000 0.866 485 T HN 0.117 nan 8.240 nan 0.000 0.434 486 L N 0.552 121.803 121.223 0.047 0.000 2.042 486 L HA -0.088 4.254 4.340 0.004 0.000 0.210 486 L C 2.483 179.374 176.870 0.035 0.000 1.076 486 L CA 0.939 55.796 54.840 0.028 0.000 0.749 486 L CB -0.500 41.566 42.059 0.013 0.000 0.893 486 L HN 0.255 nan 8.230 nan 0.000 0.432 487 I N -0.618 119.984 120.570 0.054 0.000 2.315 487 I HA -0.288 3.884 4.170 0.004 0.000 0.248 487 I C 2.511 178.661 176.117 0.056 0.000 1.117 487 I CA 1.555 62.886 61.300 0.051 0.000 1.404 487 I CB -1.076 36.960 38.000 0.059 0.000 1.071 487 I HN 0.396 nan 8.210 nan 0.000 0.419 488 H N 1.308 120.380 119.070 0.005 0.000 2.387 488 H HA -0.112 4.447 4.556 0.006 0.000 0.299 488 H C 2.171 177.500 175.328 0.002 0.000 1.090 488 H CA 1.623 57.674 56.048 0.004 0.000 1.332 488 H CB -0.192 29.571 29.762 0.002 0.000 1.386 488 H HN 0.206 nan 8.280 nan 0.000 0.516 489 L N -0.392 120.759 121.223 -0.121 0.000 2.046 489 L HA -0.186 4.156 4.340 0.004 0.000 0.208 489 L C 2.629 179.403 176.870 -0.160 0.000 1.077 489 L CA 1.617 56.352 54.840 -0.175 0.000 0.747 489 L CB -0.366 41.669 42.059 -0.040 0.000 0.896 489 L HN 0.401 nan 8.230 nan 0.000 0.432 490 M N -0.815 118.730 119.600 -0.092 0.000 2.175 490 M HA -0.144 4.338 4.480 0.004 0.000 0.264 490 M C 2.536 178.788 176.300 -0.079 0.000 1.063 490 M CA 1.675 56.935 55.300 -0.067 0.000 1.119 490 M CB -0.628 31.952 32.600 -0.034 0.000 1.377 490 M HN 0.304 nan 8.290 nan 0.000 0.415 491 A N 1.381 124.146 122.820 -0.093 0.000 1.902 491 A HA -0.210 4.112 4.320 0.004 0.000 0.217 491 A C 2.180 179.699 177.584 -0.109 0.000 1.181 491 A CA 2.106 54.097 52.037 -0.077 0.000 0.623 491 A CB -0.688 18.284 19.000 -0.047 0.000 0.818 491 A HN 0.537 nan 8.150 nan 0.000 0.443 492 K N -0.052 120.224 120.400 -0.207 0.000 2.147 492 K HA 0.018 4.341 4.320 0.004 0.000 0.205 492 K C 1.758 178.295 176.600 -0.105 0.000 1.049 492 K CA 1.413 57.587 56.287 -0.189 0.000 0.936 492 K CB -0.332 31.974 32.500 -0.324 0.000 0.722 492 K HN 0.291 nan 8.250 nan 0.000 0.446 493 A N 0.188 122.951 122.820 -0.095 0.000 2.119 493 A HA 0.223 4.545 4.320 0.004 0.000 0.216 493 A C 1.538 179.096 177.584 -0.043 0.000 1.152 493 A CA 0.768 52.770 52.037 -0.059 0.000 0.708 493 A CB -0.430 18.538 19.000 -0.054 0.000 0.805 493 A HN 0.654 nan 8.150 nan 0.000 0.460 494 G N -1.394 107.379 108.800 -0.045 0.000 2.134 494 G HA2 -0.159 3.803 3.960 0.004 0.000 0.209 494 G HA3 -0.159 3.803 3.960 0.004 0.000 0.209 494 G C 0.028 174.911 174.900 -0.027 0.000 0.993 494 G CA 0.015 45.097 45.100 -0.031 0.000 0.669 494 G HN 0.370 nan 8.290 nan 0.000 0.519 495 L N 1.974 123.178 121.223 -0.032 0.000 2.439 495 L HA 0.395 4.738 4.340 0.004 0.000 0.269 495 L C 1.722 178.578 176.870 -0.024 0.000 1.179 495 L CA 0.263 55.085 54.840 -0.031 0.000 0.828 495 L CB 0.454 42.491 42.059 -0.036 0.000 1.106 495 L HN 0.442 nan 8.230 nan 0.000 0.467 496 T N -0.915 113.625 114.554 -0.023 0.000 2.813 496 T HA 0.070 4.422 4.350 0.004 0.000 0.297 496 T C 1.215 175.913 174.700 -0.005 0.000 1.036 496 T CA -0.823 61.270 62.100 -0.012 0.000 1.044 496 T CB 0.991 69.852 68.868 -0.011 0.000 0.993 496 T HN 0.380 nan 8.240 nan 0.000 0.535 497 L N 0.795 122.031 121.223 0.023 0.000 2.010 497 L HA -0.177 4.166 4.340 0.004 0.000 0.219 497 L C 2.919 179.846 176.870 0.095 0.000 1.077 497 L CA 1.996 56.875 54.840 0.064 0.000 0.773 497 L CB -1.424 40.682 42.059 0.078 0.000 0.892 497 L HN 0.953 nan 8.230 nan 0.000 0.436 498 Q N -1.312 118.516 119.800 0.048 0.000 2.084 498 Q HA -0.249 4.094 4.340 0.004 0.000 0.202 498 Q C 2.139 177.911 176.000 -0.381 0.000 0.978 498 Q CA 1.844 57.591 55.803 -0.094 0.000 0.844 498 Q CB 0.007 28.735 28.738 -0.017 0.000 0.898 498 Q HN 0.646 nan 8.270 nan 0.000 0.426 499 Q N -0.334 119.358 119.800 -0.180 0.000 2.167 499 Q HA -0.187 4.156 4.340 0.004 0.000 0.202 499 Q C 2.044 177.952 176.000 -0.154 0.000 0.970 499 Q CA 1.171 56.872 55.803 -0.169 0.000 0.855 499 Q CB 0.058 28.744 28.738 -0.087 0.000 0.911 499 Q HN 0.445 nan 8.270 nan 0.000 0.438 500 Q N -0.116 119.628 119.800 -0.093 0.000 2.020 500 Q HA -0.207 4.136 4.340 0.004 0.000 0.202 500 Q C 2.214 178.213 176.000 -0.002 0.000 0.982 500 Q CA 1.723 57.510 55.803 -0.026 0.000 0.838 500 Q CB -0.265 28.486 28.738 0.021 0.000 0.899 500 Q HN 0.684 nan 8.270 nan 0.000 0.423 501 H N -0.134 118.942 119.070 0.009 0.000 2.389 501 H HA -0.052 4.507 4.556 0.004 0.000 0.299 501 H C 1.661 176.998 175.328 0.014 0.000 1.081 501 H CA 1.209 57.265 56.048 0.012 0.000 1.345 501 H CB -0.108 29.661 29.762 0.012 0.000 1.393 501 H HN 0.315 nan 8.280 nan 0.000 0.520 502 Q N 0.759 120.356 119.800 -0.338 0.000 2.061 502 Q HA -0.128 4.214 4.340 0.004 0.000 0.204 502 Q C 2.646 178.618 176.000 -0.046 0.000 0.984 502 Q CA 1.467 57.177 55.803 -0.154 0.000 0.846 502 Q CB -0.087 28.517 28.738 -0.224 0.000 0.902 502 Q HN 0.427 nan 8.270 nan 0.000 0.421 503 R N 0.545 121.013 120.500 -0.053 0.000 2.115 503 R HA -0.148 4.195 4.340 0.004 0.000 0.230 503 R C 2.268 178.576 176.300 0.014 0.000 1.111 503 R CA 0.742 56.834 56.100 -0.014 0.000 0.976 503 R CB -0.177 30.110 30.300 -0.023 0.000 0.870 503 R HN 0.211 nan 8.270 nan 0.000 0.445 504 L N 0.608 121.846 121.223 0.026 0.000 2.012 504 L HA -0.102 4.240 4.340 0.004 0.000 0.210 504 L C 2.206 179.108 176.870 0.053 0.000 1.073 504 L CA 2.239 57.105 54.840 0.042 0.000 0.748 504 L CB -0.633 41.461 42.059 0.059 0.000 0.891 504 L HN 0.203 nan 8.230 nan 0.000 0.431 505 A N -1.161 121.699 122.820 0.066 0.000 1.898 505 A HA -0.242 4.080 4.320 0.004 0.000 0.216 505 A C 2.181 179.804 177.584 0.066 0.000 1.181 505 A CA 1.716 53.795 52.037 0.070 0.000 0.620 505 A CB -0.588 18.462 19.000 0.084 0.000 0.819 505 A HN 0.651 nan 8.150 nan 0.000 0.442 506 Q N -0.262 119.571 119.800 0.056 0.000 2.061 506 Q HA -0.133 4.209 4.340 0.004 0.000 0.204 506 Q C 2.074 178.127 176.000 0.088 0.000 0.984 506 Q CA 1.680 57.522 55.803 0.065 0.000 0.846 506 Q CB -0.398 28.369 28.738 0.048 0.000 0.902 506 Q HN 0.679 nan 8.270 nan 0.000 0.421 507 L N 0.107 121.375 121.223 0.075 0.000 2.042 507 L HA -0.219 4.124 4.340 0.004 0.000 0.210 507 L C 2.268 179.199 176.870 0.101 0.000 1.076 507 L CA 1.034 55.926 54.840 0.086 0.000 0.749 507 L CB -0.395 41.686 42.059 0.036 0.000 0.893 507 L HN 0.290 nan 8.230 nan 0.000 0.432 508 L N -0.825 120.445 121.223 0.078 0.000 2.179 508 L HA -0.155 4.187 4.340 0.004 0.000 0.208 508 L C 2.404 179.324 176.870 0.084 0.000 1.096 508 L CA 0.706 55.588 54.840 0.070 0.000 0.779 508 L CB -0.216 41.875 42.059 0.053 0.000 0.922 508 L HN 0.283 nan 8.230 nan 0.000 0.443 509 L N -0.426 120.857 121.223 0.099 0.000 2.201 509 L HA -0.173 4.170 4.340 0.004 0.000 0.212 509 L C 2.368 179.367 176.870 0.215 0.000 1.105 509 L CA 0.949 55.860 54.840 0.118 0.000 0.775 509 L CB -0.199 41.931 42.059 0.119 0.000 0.913 509 L HN 0.248 nan 8.230 nan 0.000 0.440 510 I N -0.245 120.464 120.570 0.232 0.000 2.454 510 I HA -0.299 3.874 4.170 0.004 0.000 0.254 510 I C 2.247 178.511 176.117 0.244 0.000 1.156 510 I CA 1.082 62.553 61.300 0.286 0.000 1.433 510 I CB -0.107 38.058 38.000 0.276 0.000 1.082 510 I HN 0.268 nan 8.210 nan 0.000 0.432 511 L N 0.011 121.333 121.223 0.165 0.000 2.191 511 L HA -0.187 4.156 4.340 0.004 0.000 0.212 511 L C 2.713 179.615 176.870 0.053 0.000 1.103 511 L CA 1.440 56.340 54.840 0.100 0.000 0.769 511 L CB -0.684 41.410 42.059 0.059 0.000 0.908 511 L HN 0.340 nan 8.230 nan 0.000 0.438 512 S N -0.747 114.967 115.700 0.023 0.000 2.406 512 S HA -0.190 4.283 4.470 0.004 0.000 0.228 512 S C 1.772 176.304 174.600 -0.114 0.000 1.020 512 S CA 0.924 59.077 58.200 -0.077 0.000 0.965 512 S CB -0.271 62.839 63.200 -0.150 0.000 0.798 512 S HN 0.517 nan 8.310 nan 0.000 0.488 513 H N 0.830 119.904 119.070 0.007 0.000 2.395 513 H HA 0.235 4.793 4.556 0.004 0.000 0.299 513 H C 1.949 177.295 175.328 0.029 0.000 1.070 513 H CA 1.684 57.741 56.048 0.015 0.000 1.356 513 H CB -0.217 29.531 29.762 -0.023 0.000 1.401 513 H HN 0.382 nan 8.280 nan 0.000 0.524 514 I N 0.193 120.836 120.570 0.122 0.000 2.315 514 I HA -0.218 3.955 4.170 0.004 0.000 0.248 514 I C 2.520 178.641 176.117 0.006 0.000 1.117 514 I CA 0.936 62.264 61.300 0.046 0.000 1.404 514 I CB -0.065 37.962 38.000 0.045 0.000 1.071 514 I HN 0.114 nan 8.210 nan 0.000 0.419 515 R N 0.565 121.068 120.500 0.006 0.000 2.073 515 R HA -0.251 4.092 4.340 0.004 0.000 0.234 515 R C 2.403 178.696 176.300 -0.011 0.000 1.134 515 R CA 1.829 57.912 56.100 -0.028 0.000 0.952 515 R CB -0.666 29.614 30.300 -0.032 0.000 0.850 515 R HN 0.345 nan 8.270 nan 0.000 0.433 516 H N -0.211 118.817 119.070 -0.070 0.000 2.319 516 H HA -0.106 4.453 4.556 0.004 0.000 0.297 516 H C 1.843 177.139 175.328 -0.054 0.000 1.097 516 H CA 2.700 58.711 56.048 -0.062 0.000 1.285 516 H CB -0.136 29.591 29.762 -0.059 0.000 1.368 516 H HN 0.201 nan 8.280 nan 0.000 0.495 517 M N -1.104 118.472 119.600 -0.039 0.000 2.117 517 M HA -0.183 4.299 4.480 0.004 0.000 0.262 517 M C 2.659 178.872 176.300 -0.144 0.000 1.065 517 M CA 1.683 56.921 55.300 -0.102 0.000 1.114 517 M CB -0.235 32.343 32.600 -0.038 0.000 1.361 517 M HN 0.318 nan 8.290 nan 0.000 0.408 518 S N 0.684 116.297 115.700 -0.146 0.000 2.356 518 S HA -0.150 4.322 4.470 0.004 0.000 0.223 518 S C 1.641 176.113 174.600 -0.214 0.000 1.032 518 S CA 1.562 59.637 58.200 -0.209 0.000 1.005 518 S CB -0.288 62.770 63.200 -0.237 0.000 0.867 518 S HN 0.441 nan 8.310 nan 0.000 0.449 519 N N 1.470 120.057 118.700 -0.189 0.000 2.084 519 N HA -0.044 4.699 4.740 0.004 0.000 0.190 519 N C 1.691 177.085 175.510 -0.194 0.000 1.030 519 N CA 1.063 54.004 53.050 -0.181 0.000 0.849 519 N CB -0.364 38.038 38.487 -0.142 0.000 1.012 519 N HN 0.352 nan 8.380 nan 0.000 0.423 520 K N 0.520 120.775 120.400 -0.241 0.000 2.097 520 K HA 0.010 4.333 4.320 0.004 0.000 0.206 520 K C 2.027 178.564 176.600 -0.106 0.000 1.049 520 K CA 0.939 57.108 56.287 -0.198 0.000 0.933 520 K CB -0.900 31.435 32.500 -0.275 0.000 0.717 520 K HN 0.276 nan 8.250 nan 0.000 0.442 521 G N 0.836 109.570 108.800 -0.110 0.000 2.422 521 G HA2 -0.195 3.767 3.960 0.004 0.000 0.218 521 G HA3 -0.195 3.767 3.960 0.004 0.000 0.218 521 G C 1.522 176.392 174.900 -0.050 0.000 1.140 521 G CA 0.347 45.426 45.100 -0.035 0.000 0.775 521 G HN 0.098 nan 8.290 nan 0.000 0.545 522 M N 0.515 120.013 119.600 -0.170 0.000 2.132 522 M HA 0.021 4.503 4.480 0.004 0.000 0.263 522 M C 2.286 178.376 176.300 -0.349 0.000 1.065 522 M CA 0.944 56.061 55.300 -0.304 0.000 1.122 522 M CB -1.034 31.333 32.600 -0.389 0.000 1.365 522 M HN 0.339 nan 8.290 nan 0.000 0.411 523 E N -0.855 119.230 120.200 -0.192 0.000 2.085 523 E HA -0.242 4.110 4.350 0.004 0.000 0.194 523 E C 2.110 178.725 176.600 0.024 0.000 0.994 523 E CA 1.082 57.431 56.400 -0.083 0.000 0.801 523 E CB -0.210 29.466 29.700 -0.040 0.000 0.743 523 E HN 0.559 nan 8.360 nan 0.000 0.453 524 H N 0.622 119.664 119.070 -0.047 0.000 2.326 524 H HA -0.053 4.505 4.556 0.004 0.000 0.301 524 H C 2.268 177.626 175.328 0.049 0.000 1.081 524 H CA 1.018 57.066 56.048 0.000 0.000 1.334 524 H CB 0.037 29.793 29.762 -0.010 0.000 1.385 524 H HN 0.123 nan 8.280 nan 0.000 0.504 525 L N 0.106 121.353 121.223 0.041 0.000 2.131 525 L HA -0.214 4.129 4.340 0.004 0.000 0.210 525 L C 1.776 178.768 176.870 0.203 0.000 1.092 525 L CA 0.974 55.861 54.840 0.079 0.000 0.759 525 L CB -0.569 41.605 42.059 0.191 0.000 0.903 525 L HN 0.372 nan 8.230 nan 0.000 0.435 526 Y N -0.578 119.712 120.300 -0.015 0.000 2.488 526 Y HA -0.021 4.532 4.550 0.004 0.000 0.319 526 Y C 1.354 177.228 175.900 -0.044 0.000 1.212 526 Y CA -0.741 57.353 58.100 -0.010 0.000 1.273 526 Y CB -0.022 38.447 38.460 0.016 0.000 1.074 526 Y HN 0.116 nan 8.280 nan 0.000 0.503 527 S N 1.045 116.768 115.700 0.039 0.000 2.582 527 S HA 0.148 4.621 4.470 0.004 0.000 0.249 527 S C -0.032 174.544 174.600 -0.040 0.000 1.072 527 S CA -0.374 57.813 58.200 -0.022 0.000 1.115 527 S CB -0.568 62.581 63.200 -0.085 0.000 0.790 527 S HN 0.425 nan 8.310 nan 0.000 0.459 528 M N 1.647 121.233 119.600 -0.024 0.000 4.234 528 M HA -0.252 4.230 4.480 0.004 0.000 0.157 528 M C 0.631 176.908 176.300 -0.039 0.000 1.503 528 M CA 0.997 56.275 55.300 -0.037 0.000 1.107 528 M CB -0.223 32.353 32.600 -0.039 0.000 1.320 528 M HN 0.522 nan 8.290 nan 0.000 0.190 529 K N -0.264 120.117 120.400 -0.032 0.000 1.059 529 K HA -0.051 4.272 4.320 0.004 0.000 0.108 529 K C -0.027 176.561 176.600 -0.020 0.000 2.387 529 K CA 0.529 56.798 56.287 -0.030 0.000 1.035 529 K CB -0.673 31.804 32.500 -0.038 0.000 2.669 529 K HN 0.711 nan 8.250 nan 0.000 0.330 530 C N 2.445 121.740 119.300 -0.009 0.000 2.694 530 C HA 0.290 4.752 4.460 0.004 0.000 0.324 530 C C 0.136 175.127 174.990 0.001 0.000 1.813 530 C CA -0.295 58.728 59.018 0.008 0.000 2.009 530 C CB 0.606 28.371 27.740 0.042 0.000 1.939 530 C HN 0.266 nan 8.230 nan 0.000 0.551 531 K N 1.900 122.305 120.400 0.008 0.000 2.201 531 K HA 0.176 4.498 4.320 0.004 0.000 0.278 531 K C -0.412 176.180 176.600 -0.014 0.000 1.027 531 K CA 0.198 56.480 56.287 -0.009 0.000 0.909 531 K CB 0.482 32.975 32.500 -0.012 0.000 1.062 531 K HN 0.714 nan 8.250 nan 0.000 0.465 532 N N 3.316 121.994 118.700 -0.036 0.000 2.217 532 N HA 0.073 4.815 4.740 0.004 0.000 0.239 532 N C -1.221 174.259 175.510 -0.051 0.000 1.330 532 N CA -0.122 52.892 53.050 -0.059 0.000 0.838 532 N CB 0.752 39.167 38.487 -0.119 0.000 1.287 532 N HN 0.249 nan 8.380 nan 0.000 0.498 533 V N 1.588 121.481 119.914 -0.036 0.000 2.583 533 V HA 0.277 4.400 4.120 0.004 0.000 0.287 533 V C 0.489 176.571 176.094 -0.020 0.000 1.051 533 V CA -0.434 61.850 62.300 -0.027 0.000 1.010 533 V CB 1.335 33.145 31.823 -0.021 0.000 0.988 533 V HN 0.089 nan 8.190 nan 0.000 0.478 534 V N 5.009 124.916 119.914 -0.012 0.000 3.619 534 V HA -0.136 3.987 4.120 0.004 0.000 0.515 534 V C -2.192 173.905 176.094 0.005 0.000 0.682 534 V CA -0.892 61.408 62.300 0.000 0.000 2.068 534 V CB -0.917 30.906 31.823 0.001 0.000 2.485 534 V HN 0.895 nan 8.190 nan 0.000 0.512 535 P HA 0.171 nan 4.420 nan 0.000 0.268 535 P C 0.677 178.010 177.300 0.056 0.000 1.208 535 P CA -0.303 62.827 63.100 0.049 0.000 0.777 535 P CB 0.542 32.288 31.700 0.078 0.000 0.875 536 L N 3.000 124.256 121.223 0.054 0.000 2.083 536 L HA -0.175 4.168 4.340 0.004 0.000 0.209 536 L C 2.153 179.052 176.870 0.049 0.000 1.083 536 L CA 1.726 56.566 54.840 0.000 0.000 0.752 536 L CB -1.432 40.609 42.059 -0.029 0.000 0.899 536 L HN 0.359 nan 8.230 nan 0.000 0.433 537 Y N 0.727 121.035 120.300 0.012 0.000 2.069 537 Y HA -0.371 4.182 4.550 0.005 0.000 0.278 537 Y C 2.282 178.198 175.900 0.027 0.000 1.175 537 Y CA 2.362 60.484 58.100 0.036 0.000 1.134 537 Y CB -0.312 38.187 38.460 0.066 0.000 0.965 537 Y HN 0.359 nan 8.280 nan 0.000 0.498 538 D N -0.091 120.462 120.400 0.256 0.000 2.117 538 D HA -0.187 4.456 4.640 0.004 0.000 0.197 538 D C 2.117 178.440 176.300 0.038 0.000 0.987 538 D CA 1.490 55.585 54.000 0.159 0.000 0.829 538 D CB -0.713 40.169 40.800 0.137 0.000 0.961 538 D HN 0.428 nan 8.370 nan 0.000 0.460 539 L N 0.344 121.569 121.223 0.003 0.000 2.109 539 L HA -0.034 4.308 4.340 0.004 0.000 0.207 539 L C 2.074 178.908 176.870 -0.060 0.000 1.086 539 L CA 1.170 55.990 54.840 -0.033 0.000 0.760 539 L CB -0.327 41.699 42.059 -0.055 0.000 0.910 539 L HN -0.019 nan 8.230 nan 0.000 0.437 540 L N -1.138 120.032 121.223 -0.088 0.000 2.046 540 L HA -0.219 4.123 4.340 0.004 0.000 0.208 540 L C 2.523 179.328 176.870 -0.108 0.000 1.077 540 L CA 1.291 56.069 54.840 -0.104 0.000 0.747 540 L CB -0.669 41.307 42.059 -0.138 0.000 0.896 540 L HN 0.363 nan 8.230 nan 0.000 0.432 541 L N -0.305 120.829 121.223 -0.149 0.000 2.017 541 L HA -0.205 4.137 4.340 0.004 0.000 0.208 541 L C 2.631 179.472 176.870 -0.050 0.000 1.073 541 L CA 1.732 56.501 54.840 -0.119 0.000 0.745 541 L CB -0.544 41.455 42.059 -0.101 0.000 0.894 541 L HN 0.156 nan 8.230 nan 0.000 0.432 542 E N -0.451 119.730 120.200 -0.031 0.000 2.049 542 E HA -0.296 4.056 4.350 0.004 0.000 0.198 542 E C 2.215 178.790 176.600 -0.040 0.000 1.007 542 E CA 2.165 58.551 56.400 -0.023 0.000 0.809 542 E CB -0.344 29.347 29.700 -0.015 0.000 0.749 542 E HN 0.563 nan 8.360 nan 0.000 0.450 543 M N -0.127 119.447 119.600 -0.044 0.000 2.086 543 M HA -0.165 4.317 4.480 0.004 0.000 0.261 543 M C 2.494 178.769 176.300 -0.042 0.000 1.067 543 M CA 1.245 56.517 55.300 -0.046 0.000 1.116 543 M CB -0.232 32.344 32.600 -0.041 0.000 1.348 543 M HN 0.079 nan 8.290 nan 0.000 0.407 544 L N -0.581 120.625 121.223 -0.028 0.000 2.072 544 L HA -0.144 4.198 4.340 0.004 0.000 0.205 544 L C 1.015 177.871 176.870 -0.024 0.000 1.079 544 L CA 0.577 55.413 54.840 -0.007 0.000 0.752 544 L CB -0.434 41.631 42.059 0.009 0.000 0.906 544 L HN 0.189 nan 8.230 nan 0.000 0.436 545 D N 1.272 121.652 120.400 -0.034 0.000 2.767 545 D HA 0.164 4.806 4.640 0.004 0.000 0.231 545 D C 0.145 176.409 176.300 -0.059 0.000 1.105 545 D CA -0.021 53.961 54.000 -0.030 0.000 1.024 545 D CB -0.016 40.778 40.800 -0.011 0.000 1.123 545 D HN 0.146 nan 8.370 nan 0.000 0.470 546 A N 2.821 125.588 122.820 -0.089 0.000 2.322 546 A HA 0.383 4.706 4.320 0.004 0.000 0.269 546 A C 0.612 178.113 177.584 -0.138 0.000 1.094 546 A CA -0.619 51.304 52.037 -0.191 0.000 0.807 546 A CB 0.314 19.194 19.000 -0.199 0.000 1.047 546 A HN 0.677 nan 8.150 nan 0.000 0.487 547 H N 0.216 119.239 119.070 -0.078 0.000 2.408 547 H HA 0.437 4.994 4.556 0.002 0.000 0.345 547 H C -0.349 174.936 175.328 -0.071 0.000 1.547 547 H CA -0.629 55.374 56.048 -0.075 0.000 1.447 547 H CB 0.603 30.307 29.762 -0.097 0.000 1.686 547 H HN 0.670 nan 8.280 nan 0.000 0.625 548 R N 0.376 120.990 120.500 0.190 0.000 2.546 548 R HA 0.183 4.525 4.340 0.004 0.000 0.320 548 R C 1.686 178.081 176.300 0.159 0.000 1.021 548 R CA -0.094 56.084 56.100 0.129 0.000 1.088 548 R CB 0.213 30.552 30.300 0.066 0.000 1.278 548 R HN 0.489 nan 8.270 nan 0.000 0.557 549 L N -0.024 121.317 121.223 0.198 0.000 2.131 549 L HA -0.110 4.233 4.340 0.004 0.000 0.210 549 L C 1.365 178.366 176.870 0.219 0.000 1.092 549 L CA 1.457 56.333 54.840 0.059 0.000 0.759 549 L CB -0.533 41.373 42.059 -0.255 0.000 0.903 549 L HN 0.329 nan 8.230 nan 0.000 0.435 550 H N 0.110 119.293 119.070 0.188 0.000 2.607 550 H HA 0.351 4.909 4.556 0.002 0.000 0.288 550 H C 1.048 176.420 175.328 0.074 0.000 1.058 550 H CA -0.447 55.671 56.048 0.116 0.000 1.178 550 H CB 0.066 29.906 29.762 0.129 0.000 1.340 550 H HN 0.373 nan 8.280 nan 0.000 0.591 551 A N 0.000 122.924 122.820 0.173 0.000 2.254 551 A HA 0.000 4.323 4.320 0.004 0.000 0.244 551 A CA 0.000 52.099 52.037 0.102 0.000 0.836 551 A CB 0.000 19.046 19.000 0.077 0.000 0.831 551 A HN 0.000 nan 8.150 nan 0.000 0.486