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 1ca9_1_F DATA FIRST_RESID 316 DATA SEQUENCE ALSSKVQQLE RSIGLKDLAM ADLEQKVLEM EASTYDGVFI WKISDFARKR DATA SEQUENCE QEAVAGRIPA IFSPAFYTSR YGYKMCLRIY LNGDGTGRGT HLSLFFVVMK DATA SEQUENCE GPNDALLRWP FNQKVTLMLL DQNNREHVID AFRPDVTSSS FQRPVNDMNI DATA SEQUENCE ASGCPLFCPV SKMEAKNSYV RDDAIFIKAI VDLTGL 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 316 A HA 0.000 nan 4.320 nan 0.000 0.244 316 A C 0.000 177.584 177.584 -0.000 0.000 1.274 316 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 316 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 317 L N -0.050 121.173 121.223 -0.000 0.000 2.610 317 L HA 0.698 5.039 4.340 0.001 0.000 0.232 317 L C 2.225 179.095 176.870 -0.000 0.000 1.149 317 L CA 2.449 57.289 54.840 -0.000 0.000 0.872 317 L CB -1.851 40.208 42.059 -0.000 0.000 0.992 317 L HN 1.002 nan 8.230 nan 0.000 0.447 318 S N -1.166 114.534 115.700 -0.000 0.000 2.460 318 S HA 0.291 4.762 4.470 0.001 0.000 0.226 318 S C 2.486 177.086 174.600 0.000 0.000 1.057 318 S CA 1.423 59.623 58.200 0.000 0.000 0.948 318 S CB -0.358 62.842 63.200 0.000 0.000 0.822 318 S HN 0.824 nan 8.310 nan 0.000 0.512 319 S N 1.506 117.206 115.700 -0.000 0.000 2.345 319 S HA 0.096 4.566 4.470 0.001 0.000 0.220 319 S C 2.282 176.882 174.600 -0.000 0.000 1.031 319 S CA 2.523 60.723 58.200 -0.000 0.000 0.996 319 S CB -0.909 62.291 63.200 -0.000 0.000 0.882 319 S HN 0.764 nan 8.310 nan 0.000 0.445 320 K N 0.701 121.100 120.400 -0.000 0.000 2.097 320 K HA 0.348 4.669 4.320 0.001 0.000 0.206 320 K C 2.455 179.055 176.600 -0.000 0.000 1.049 320 K CA 1.786 58.073 56.287 -0.000 0.000 0.933 320 K CB -1.921 30.578 32.500 -0.001 0.000 0.717 320 K HN 0.988 nan 8.250 nan 0.000 0.442 321 V N 0.274 120.188 119.914 -0.000 0.000 2.323 321 V HA -0.112 4.009 4.120 0.001 0.000 0.244 321 V C 2.746 178.840 176.094 -0.000 0.000 1.041 321 V CA 3.119 65.418 62.300 -0.000 0.000 1.025 321 V CB -1.475 30.348 31.823 -0.000 0.000 0.656 321 V HN 0.640 nan 8.190 nan 0.000 0.451 322 Q N -0.637 119.163 119.800 0.000 0.000 2.020 322 Q HA -0.246 4.095 4.340 0.001 0.000 0.202 322 Q C 2.294 178.294 176.000 0.000 0.000 0.982 322 Q CA 3.601 59.404 55.803 0.000 0.000 0.838 322 Q CB -1.460 27.279 28.738 0.000 0.000 0.899 322 Q HN 1.236 nan 8.270 nan 0.000 0.423 323 Q N -0.330 119.470 119.800 -0.000 0.000 2.297 323 Q HA 0.217 4.558 4.340 0.001 0.000 0.208 323 Q C 2.491 178.491 176.000 -0.000 0.000 0.981 323 Q CA 2.968 58.770 55.803 -0.000 0.000 0.876 323 Q CB -1.557 27.180 28.738 -0.001 0.000 0.921 323 Q HN 1.354 nan 8.270 nan 0.000 0.446 324 L N -0.150 121.073 121.223 -0.000 0.000 1.982 324 L HA 0.240 4.581 4.340 0.001 0.000 0.206 324 L C 2.740 179.610 176.870 -0.000 0.000 1.078 324 L CA 2.660 57.500 54.840 -0.000 0.000 0.749 324 L CB -1.911 40.148 42.059 -0.000 0.000 0.894 324 L HN 0.717 nan 8.230 nan 0.000 0.436 325 E N 0.395 120.595 120.200 0.000 0.000 2.273 325 E HA -0.234 4.116 4.350 0.001 0.000 0.198 325 E C 2.472 179.072 176.600 0.000 0.000 1.002 325 E CA 2.927 59.327 56.400 0.000 0.000 0.828 325 E CB -1.448 28.252 29.700 0.001 0.000 0.747 325 E HN 1.009 nan 8.360 nan 0.000 0.491 326 R N -0.018 120.482 120.500 0.000 0.000 2.185 326 R HA -0.066 4.275 4.340 0.001 0.000 0.247 326 R C 2.972 179.273 176.300 0.000 0.000 1.159 326 R CA 2.498 58.598 56.100 0.000 0.000 0.988 326 R CB -1.981 28.319 30.300 -0.000 0.000 0.871 326 R HN 1.089 nan 8.270 nan 0.000 0.458 327 S N 0.532 116.232 115.700 -0.000 0.000 2.448 327 S HA -0.081 4.389 4.470 0.001 0.000 0.247 327 S C 2.496 177.096 174.600 0.000 0.000 1.033 327 S CA 2.999 61.199 58.200 -0.000 0.000 1.003 327 S CB -1.152 62.048 63.200 -0.000 0.000 0.786 327 S HN 1.457 nan 8.310 nan 0.000 0.495 328 I N 0.853 121.424 120.570 0.001 0.000 2.502 328 I HA 0.085 4.255 4.170 0.001 0.000 0.258 328 I C 2.720 178.838 176.117 0.001 0.000 1.172 328 I CA 2.155 63.455 61.300 0.001 0.000 1.430 328 I CB -1.978 36.022 38.000 0.001 0.000 1.086 328 I HN 0.500 nan 8.210 nan 0.000 0.440 329 G N 0.178 108.978 108.800 0.001 0.000 2.404 329 G HA2 0.009 3.970 3.960 0.001 0.000 0.215 329 G HA3 0.009 3.970 3.960 0.001 0.000 0.215 329 G C 1.800 176.700 174.900 0.000 0.000 1.174 329 G CA 2.109 47.209 45.100 0.001 0.000 0.780 329 G HN 1.271 nan 8.290 nan 0.000 0.537 330 L N 0.638 121.860 121.223 -0.000 0.000 2.042 330 L HA 0.228 4.568 4.340 0.001 0.000 0.210 330 L C 3.134 180.004 176.870 -0.001 0.000 1.076 330 L CA 3.348 58.187 54.840 -0.001 0.000 0.749 330 L CB -1.919 40.139 42.059 -0.001 0.000 0.893 330 L HN 0.559 nan 8.230 nan 0.000 0.432 331 K N 0.208 120.608 120.400 0.000 0.000 2.283 331 K HA -0.032 4.288 4.320 0.001 0.000 0.202 331 K C 2.067 178.668 176.600 0.001 0.000 1.048 331 K CA 2.187 58.474 56.287 0.001 0.000 0.948 331 K CB -2.109 30.392 32.500 0.001 0.000 0.742 331 K HN 0.931 nan 8.250 nan 0.000 0.458 332 D N 0.102 120.502 120.400 0.001 0.000 2.144 332 D HA 0.166 4.806 4.640 0.001 0.000 0.200 332 D C 2.389 178.691 176.300 0.002 0.000 0.978 332 D CA 2.286 56.287 54.000 0.002 0.000 0.833 332 D CB -0.831 39.971 40.800 0.002 0.000 0.961 332 D HN 0.598 nan 8.370 nan 0.000 0.470 333 L N 0.221 121.444 121.223 0.001 0.000 2.046 333 L HA 0.437 4.778 4.340 0.001 0.000 0.208 333 L C 3.150 180.020 176.870 -0.000 0.000 1.077 333 L CA 2.524 57.364 54.840 -0.000 0.000 0.747 333 L CB -1.596 40.462 42.059 -0.002 0.000 0.896 333 L HN 0.663 nan 8.230 nan 0.000 0.432 334 A N -1.494 121.326 122.820 0.000 0.000 1.930 334 A HA -0.136 4.184 4.320 0.001 0.000 0.217 334 A C 2.435 180.020 177.584 0.002 0.000 1.175 334 A CA 1.877 53.914 52.037 0.001 0.000 0.627 334 A CB -0.471 18.529 19.000 0.001 0.000 0.815 334 A HN 0.594 nan 8.150 nan 0.000 0.443 335 M N -0.342 119.260 119.600 0.003 0.000 2.086 335 M HA -0.148 4.333 4.480 0.001 0.000 0.261 335 M C 2.555 178.859 176.300 0.006 0.000 1.067 335 M CA 1.711 57.015 55.300 0.005 0.000 1.116 335 M CB -1.405 31.199 32.600 0.006 0.000 1.348 335 M HN 0.489 nan 8.290 nan 0.000 0.407 336 A N 0.071 122.894 122.820 0.005 0.000 1.883 336 A HA -0.245 4.076 4.320 0.001 0.000 0.217 336 A C 2.027 179.614 177.584 0.005 0.000 1.186 336 A CA 2.201 54.241 52.037 0.006 0.000 0.624 336 A CB -1.091 17.911 19.000 0.004 0.000 0.822 336 A HN 0.599 nan 8.150 nan 0.000 0.444 337 D N -0.553 119.849 120.400 0.003 0.000 2.123 337 D HA -0.160 4.481 4.640 0.001 0.000 0.196 337 D C 1.852 178.155 176.300 0.004 0.000 0.992 337 D CA 1.601 55.602 54.000 0.001 0.000 0.833 337 D CB -0.068 40.731 40.800 -0.002 0.000 0.954 337 D HN 0.294 nan 8.370 nan 0.000 0.455 338 L N 1.392 122.619 121.223 0.006 0.000 2.056 338 L HA -0.070 4.270 4.340 0.001 0.000 0.207 338 L C 2.195 179.073 176.870 0.013 0.000 1.078 338 L CA 1.580 56.425 54.840 0.010 0.000 0.749 338 L CB -0.562 41.503 42.059 0.009 0.000 0.901 338 L HN -0.037 nan 8.230 nan 0.000 0.433 339 E N -1.040 119.168 120.200 0.013 0.000 2.058 339 E HA -0.307 4.044 4.350 0.001 0.000 0.194 339 E C 2.194 178.806 176.600 0.019 0.000 0.997 339 E CA 1.499 57.909 56.400 0.017 0.000 0.801 339 E CB -0.069 29.640 29.700 0.016 0.000 0.746 339 E HN 0.420 nan 8.360 nan 0.000 0.450 340 Q N 0.693 120.502 119.800 0.015 0.000 2.124 340 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 340 Q C 1.842 177.853 176.000 0.018 0.000 0.977 340 Q CA 1.433 57.245 55.803 0.015 0.000 0.850 340 Q CB -0.036 28.706 28.738 0.007 0.000 0.901 340 Q HN 0.070 nan 8.270 nan 0.000 0.429 341 K N -0.734 119.676 120.400 0.016 0.000 2.026 341 K HA -0.121 4.199 4.320 0.001 0.000 0.208 341 K C 1.803 178.421 176.600 0.031 0.000 1.048 341 K CA 1.425 57.725 56.287 0.020 0.000 0.929 341 K CB -0.057 32.454 32.500 0.018 0.000 0.713 341 K HN 0.089 nan 8.250 nan 0.000 0.439 342 V N 1.533 121.465 119.914 0.031 0.000 2.332 342 V HA -0.258 3.862 4.120 0.001 0.000 0.248 342 V C 2.329 178.451 176.094 0.046 0.000 1.055 342 V CA 1.336 63.659 62.300 0.037 0.000 1.038 342 V CB -0.429 31.413 31.823 0.032 0.000 0.651 342 V HN 0.297 nan 8.190 nan 0.000 0.450 343 L N 0.057 121.305 121.223 0.043 0.000 2.046 343 L HA -0.160 4.180 4.340 0.001 0.000 0.208 343 L C 2.476 179.382 176.870 0.059 0.000 1.077 343 L CA 1.797 56.667 54.840 0.051 0.000 0.747 343 L CB -0.966 41.120 42.059 0.045 0.000 0.896 343 L HN 0.442 nan 8.230 nan 0.000 0.432 344 E N -1.283 118.946 120.200 0.048 0.000 2.051 344 E HA -0.246 4.104 4.350 0.001 0.000 0.192 344 E C 2.202 178.847 176.600 0.075 0.000 0.991 344 E CA 1.363 57.792 56.400 0.048 0.000 0.799 344 E CB -0.267 29.449 29.700 0.026 0.000 0.748 344 E HN 0.454 nan 8.360 nan 0.000 0.449 345 M N 0.782 120.430 119.600 0.080 0.000 2.149 345 M HA -0.202 4.279 4.480 0.001 0.000 0.261 345 M C 2.366 178.738 176.300 0.119 0.000 1.064 345 M CA 1.340 56.704 55.300 0.106 0.000 1.102 345 M CB -0.212 32.440 32.600 0.086 0.000 1.369 345 M HN 0.085 nan 8.290 nan 0.000 0.408 346 E N 0.383 120.643 120.200 0.102 0.000 2.333 346 E HA -0.154 4.196 4.350 0.001 0.000 0.198 346 E C 1.559 178.239 176.600 0.133 0.000 1.007 346 E CA 1.142 57.606 56.400 0.106 0.000 0.845 346 E CB 0.146 29.898 29.700 0.086 0.000 0.766 346 E HN 0.517 nan 8.360 nan 0.000 0.507 347 A N 0.579 123.490 122.820 0.151 0.000 2.197 347 A HA 0.124 4.444 4.320 0.001 0.000 0.210 347 A C 1.089 178.833 177.584 0.267 0.000 1.180 347 A CA 0.249 52.417 52.037 0.218 0.000 0.846 347 A CB 0.126 19.266 19.000 0.233 0.000 0.884 347 A HN 0.288 nan 8.150 nan 0.000 0.487 348 S N 0.525 116.329 115.700 0.174 0.000 2.584 348 S HA 0.473 4.944 4.470 0.001 0.000 0.270 348 S C 0.246 174.911 174.600 0.109 0.000 1.346 348 S CA 0.401 58.669 58.200 0.113 0.000 1.018 348 S CB 0.645 63.902 63.200 0.094 0.000 0.899 348 S HN 0.819 nan 8.310 nan 0.000 0.542 349 T N -1.655 112.899 114.554 0.001 0.000 2.883 349 T HA 0.607 4.958 4.350 0.001 0.000 0.296 349 T C -1.297 173.279 174.700 -0.205 0.000 1.117 349 T CA -0.750 61.388 62.100 0.062 0.000 1.006 349 T CB 0.909 69.897 68.868 0.199 0.000 1.191 349 T HN 0.606 nan 8.240 nan 0.000 0.508 350 Y N 0.630 121.046 120.300 0.193 0.000 2.629 350 Y HA 0.326 4.876 4.550 0.001 0.000 0.282 350 Y C 0.219 176.210 175.900 0.153 0.000 0.994 350 Y CA -1.017 57.183 58.100 0.168 0.000 1.126 350 Y CB 0.442 38.912 38.460 0.016 0.000 1.187 350 Y HN 0.837 nan 8.280 nan 0.000 0.600 351 D N -2.392 118.164 120.400 0.259 0.000 2.602 351 D HA 0.240 4.881 4.640 0.001 0.000 0.265 351 D C 1.555 177.975 176.300 0.200 0.000 1.454 351 D CA 0.264 54.386 54.000 0.203 0.000 0.795 351 D CB 0.188 41.081 40.800 0.155 0.000 1.140 351 D HN 0.289 nan 8.370 nan 0.000 0.486 352 G N -0.181 108.782 108.800 0.272 0.000 2.212 352 G HA2 -0.259 3.701 3.960 0.001 0.000 0.266 352 G HA3 -0.259 3.701 3.960 0.001 0.000 0.266 352 G C 0.082 175.114 174.900 0.220 0.000 0.978 352 G CA 0.495 45.776 45.100 0.302 0.000 0.632 352 G HN 0.465 nan 8.290 nan 0.000 0.537 353 V N 0.592 120.587 119.914 0.134 0.000 2.435 353 V HA 0.787 4.908 4.120 0.001 0.000 0.290 353 V C -0.446 175.636 176.094 -0.021 0.000 1.030 353 V CA -0.688 61.634 62.300 0.037 0.000 0.881 353 V CB 1.616 33.462 31.823 0.039 0.000 0.983 353 V HN 0.433 nan 8.190 nan 0.000 0.445 354 F N 5.658 125.385 119.950 -0.371 0.000 2.574 354 F HA 0.692 5.220 4.527 0.001 0.000 0.313 354 F C -0.907 174.765 175.800 -0.213 0.000 1.130 354 F CA -0.950 56.770 58.000 -0.466 0.000 0.936 354 F CB 1.566 39.806 39.000 -1.266 0.000 1.219 354 F HN 0.345 nan 8.300 nan 0.000 0.445 355 I N 5.467 125.551 120.570 -0.810 0.000 2.411 355 I HA 0.154 4.324 4.170 0.001 0.000 0.284 355 I C -1.610 174.132 176.117 -0.626 0.000 1.012 355 I CA -0.613 60.389 61.300 -0.496 0.000 1.119 355 I CB 1.162 39.059 38.000 -0.170 0.000 1.261 355 I HN 0.598 nan 8.210 nan 0.000 0.448 356 W N 8.726 129.652 121.300 -0.625 0.000 2.291 356 W HA 0.362 5.022 4.660 0.001 0.000 0.312 356 W C -0.287 176.087 176.519 -0.242 0.000 1.061 356 W CA -1.420 55.687 57.345 -0.397 0.000 1.296 356 W CB 0.856 30.246 29.460 -0.116 0.000 1.223 356 W HN 0.320 nan 8.180 nan 0.000 0.421 357 K N 7.216 127.529 120.400 -0.145 0.000 2.253 357 K HA 0.398 4.719 4.320 0.001 0.000 0.277 357 K C -0.752 175.554 176.600 -0.490 0.000 1.053 357 K CA -0.361 55.596 56.287 -0.550 0.000 0.892 357 K CB 0.373 32.565 32.500 -0.514 0.000 1.102 357 K HN 0.550 nan 8.250 nan 0.000 0.469 358 I N 4.025 124.224 120.570 -0.619 0.000 2.337 358 I HA 0.121 4.291 4.170 0.001 0.000 0.285 358 I C -0.087 175.884 176.117 -0.243 0.000 1.041 358 I CA -0.454 60.581 61.300 -0.442 0.000 1.199 358 I CB 1.581 39.253 38.000 -0.547 0.000 1.370 358 I HN 0.601 nan 8.210 nan 0.000 0.470 359 S N 3.380 118.991 115.700 -0.149 0.000 2.652 359 S HA 0.153 4.623 4.470 0.001 0.000 0.267 359 S C 0.285 174.885 174.600 -0.001 0.000 1.201 359 S CA -0.447 57.711 58.200 -0.070 0.000 0.996 359 S CB 0.439 63.608 63.200 -0.050 0.000 1.054 359 S HN 0.722 nan 8.310 nan 0.000 0.561 360 D N -0.228 120.186 120.400 0.022 0.000 2.792 360 D HA -0.185 4.456 4.640 0.001 0.000 0.231 360 D C 0.230 176.549 176.300 0.032 0.000 1.160 360 D CA 0.415 54.429 54.000 0.025 0.000 0.697 360 D CB -1.328 39.473 40.800 0.002 0.000 1.070 360 D HN 0.448 nan 8.370 nan 0.000 0.426 361 F N 0.905 120.813 119.950 -0.070 0.000 2.063 361 F HA -0.289 4.238 4.527 0.001 0.000 0.298 361 F C 2.289 178.064 175.800 -0.041 0.000 1.109 361 F CA 2.537 60.494 58.000 -0.071 0.000 1.212 361 F CB -0.630 38.329 39.000 -0.069 0.000 0.973 361 F HN 0.149 nan 8.300 nan 0.000 0.480 362 A N 0.546 123.335 122.820 -0.052 0.000 1.869 362 A HA -0.312 4.008 4.320 0.001 0.000 0.218 362 A C 2.430 179.907 177.584 -0.178 0.000 1.203 362 A CA 2.324 54.284 52.037 -0.128 0.000 0.638 362 A CB -1.145 17.859 19.000 0.008 0.000 0.831 362 A HN 0.532 nan 8.150 nan 0.000 0.450 363 R N -0.119 120.318 120.500 -0.106 0.000 2.082 363 R HA -0.188 4.153 4.340 0.001 0.000 0.234 363 R C 2.202 178.424 176.300 -0.129 0.000 1.136 363 R CA 2.095 58.141 56.100 -0.090 0.000 0.935 363 R CB -0.342 29.929 30.300 -0.048 0.000 0.842 363 R HN 0.555 nan 8.270 nan 0.000 0.430 364 K N -0.171 120.138 120.400 -0.151 0.000 2.152 364 K HA -0.148 4.173 4.320 0.001 0.000 0.206 364 K C 2.291 178.751 176.600 -0.235 0.000 1.048 364 K CA 0.962 57.154 56.287 -0.159 0.000 0.933 364 K CB -0.184 32.233 32.500 -0.138 0.000 0.721 364 K HN 0.071 nan 8.250 nan 0.000 0.447 365 R N 1.418 121.671 120.500 -0.412 0.000 2.120 365 R HA -0.129 4.212 4.340 0.001 0.000 0.234 365 R C 2.088 178.247 176.300 -0.235 0.000 1.123 365 R CA 1.558 57.375 56.100 -0.472 0.000 0.975 365 R CB -0.070 29.737 30.300 -0.823 0.000 0.866 365 R HN 0.200 nan 8.270 nan 0.000 0.446 366 Q N 0.776 120.468 119.800 -0.180 0.000 2.096 366 Q HA -0.051 4.289 4.340 0.001 0.000 0.197 366 Q C 1.582 177.539 176.000 -0.072 0.000 0.964 366 Q CA 1.659 57.401 55.803 -0.102 0.000 0.838 366 Q CB 0.061 28.750 28.738 -0.080 0.000 0.906 366 Q HN 0.386 nan 8.270 nan 0.000 0.444 367 E N -0.299 119.856 120.200 -0.074 0.000 2.160 367 E HA -0.200 4.150 4.350 0.001 0.000 0.195 367 E C 1.731 178.308 176.600 -0.038 0.000 0.991 367 E CA 0.966 57.337 56.400 -0.048 0.000 0.810 367 E CB -0.162 29.509 29.700 -0.047 0.000 0.742 367 E HN 0.465 nan 8.360 nan 0.000 0.466 368 A N 0.846 123.635 122.820 -0.051 0.000 1.897 368 A HA -0.083 4.237 4.320 0.001 0.000 0.215 368 A C 2.494 180.077 177.584 -0.002 0.000 1.181 368 A CA 0.804 52.828 52.037 -0.020 0.000 0.620 368 A CB -0.432 18.554 19.000 -0.025 0.000 0.821 368 A HN 0.101 nan 8.150 nan 0.000 0.443 369 V N 0.063 119.965 119.914 -0.020 0.000 2.295 369 V HA -0.229 3.891 4.120 0.001 0.000 0.246 369 V C 2.976 179.069 176.094 -0.002 0.000 1.049 369 V CA 1.885 64.181 62.300 -0.007 0.000 1.024 369 V CB -1.235 30.577 31.823 -0.017 0.000 0.648 369 V HN 0.572 nan 8.190 nan 0.000 0.447 370 A N -0.494 122.320 122.820 -0.010 0.000 2.125 370 A HA 0.196 4.517 4.320 0.001 0.000 0.219 370 A C 2.117 179.703 177.584 0.002 0.000 1.156 370 A CA 1.434 53.468 52.037 -0.005 0.000 0.671 370 A CB -0.796 18.198 19.000 -0.011 0.000 0.794 370 A HN 1.348 nan 8.150 nan 0.000 0.459 371 G N -1.398 107.406 108.800 0.007 0.000 2.159 371 G HA2 -0.315 3.646 3.960 0.001 0.000 0.256 371 G HA3 -0.315 3.646 3.960 0.001 0.000 0.256 371 G C 0.969 175.875 174.900 0.011 0.000 0.977 371 G CA 0.753 45.863 45.100 0.016 0.000 0.652 371 G HN 0.567 nan 8.290 nan 0.000 0.531 372 R N -0.467 120.034 120.500 0.001 0.000 2.090 372 R HA 0.327 4.668 4.340 0.001 0.000 0.228 372 R C 1.040 177.338 176.300 -0.004 0.000 1.110 372 R CA 1.293 57.392 56.100 -0.002 0.000 0.973 372 R CB 0.171 30.466 30.300 -0.007 0.000 0.869 372 R HN 0.497 nan 8.270 nan 0.000 0.440 373 I N 0.621 121.185 120.570 -0.010 0.000 2.649 373 I HA 0.175 4.346 4.170 0.001 0.000 0.275 373 I C -2.201 173.898 176.117 -0.030 0.000 1.153 373 I CA -1.734 59.553 61.300 -0.022 0.000 1.069 373 I CB 2.285 40.270 38.000 -0.025 0.000 1.227 373 I HN -0.158 nan 8.210 nan 0.000 0.505 374 P HA -0.058 nan 4.420 nan 0.000 0.215 374 P C 0.434 177.650 177.300 -0.141 0.000 1.157 374 P CA 0.964 64.081 63.100 0.028 0.000 0.863 374 P CB 0.451 32.225 31.700 0.123 0.000 0.787 375 A N -1.293 121.300 122.820 -0.378 0.000 2.435 375 A HA 0.764 5.085 4.320 0.001 0.000 0.296 375 A C -1.112 176.254 177.584 -0.363 0.000 1.147 375 A CA -0.649 50.975 52.037 -0.688 0.000 0.775 375 A CB 1.075 19.200 19.000 -1.459 0.000 1.340 375 A HN -0.083 nan 8.150 nan 0.000 0.427 376 I N 0.079 120.469 120.570 -0.300 0.000 2.607 376 I HA 0.364 4.534 4.170 0.001 0.000 0.290 376 I C -1.467 174.641 176.117 -0.014 0.000 1.129 376 I CA -0.132 61.141 61.300 -0.044 0.000 1.042 376 I CB 2.002 40.096 38.000 0.157 0.000 1.242 376 I HN 0.547 nan 8.210 nan 0.000 0.421 377 F N 3.110 123.090 119.950 0.050 0.000 2.377 377 F HA 0.452 4.979 4.527 0.001 0.000 0.328 377 F C 1.031 176.695 175.800 -0.227 0.000 1.094 377 F CA -0.137 57.813 58.000 -0.083 0.000 1.093 377 F CB 1.726 40.652 39.000 -0.122 0.000 1.214 377 F HN 0.471 nan 8.300 nan 0.000 0.518 378 S N 1.771 117.215 115.700 -0.428 0.000 2.722 378 S HA 0.709 5.179 4.470 0.001 0.000 0.292 378 S C -2.731 171.621 174.600 -0.415 0.000 1.135 378 S CA -1.472 56.155 58.200 -0.954 0.000 1.003 378 S CB 1.467 63.663 63.200 -1.673 0.000 1.067 378 S HN 0.250 nan 8.310 nan 0.000 0.546 379 P HA 0.386 nan 4.420 nan 0.000 0.272 379 P C -0.894 176.192 177.300 -0.356 0.000 1.254 379 P CA -0.366 62.621 63.100 -0.187 0.000 0.795 379 P CB 0.173 31.870 31.700 -0.004 0.000 1.022 380 A N 0.677 123.305 122.820 -0.320 0.000 2.293 380 A HA 0.724 5.044 4.320 0.001 0.000 0.302 380 A C -0.602 176.708 177.584 -0.456 0.000 1.119 380 A CA -0.171 51.586 52.037 -0.466 0.000 0.823 380 A CB -0.263 18.472 19.000 -0.441 0.000 1.097 380 A HN 0.533 nan 8.150 nan 0.000 0.491 381 F N -1.212 118.268 119.950 -0.783 0.000 2.662 381 F HA 0.826 5.354 4.527 0.001 0.000 0.312 381 F C -1.659 173.747 175.800 -0.656 0.000 1.113 381 F CA -1.413 56.217 58.000 -0.617 0.000 0.951 381 F CB 0.996 39.634 39.000 -0.604 0.000 1.344 381 F HN 0.461 nan 8.300 nan 0.000 0.462 382 Y N -0.411 119.810 120.300 -0.130 0.000 2.562 382 Y HA 0.465 5.015 4.550 0.001 0.000 0.343 382 Y C 1.449 177.442 175.900 0.154 0.000 1.025 382 Y CA -0.571 57.489 58.100 -0.067 0.000 1.082 382 Y CB 1.903 40.292 38.460 -0.119 0.000 1.264 382 Y HN 0.810 nan 8.280 nan 0.000 0.478 383 T N -2.708 112.070 114.554 0.373 0.000 2.812 383 T HA 0.084 4.434 4.350 0.001 0.000 0.264 383 T C 0.557 175.442 174.700 0.308 0.000 1.042 383 T CA 1.168 63.487 62.100 0.365 0.000 1.140 383 T CB -0.292 68.844 68.868 0.447 0.000 0.870 383 T HN 0.601 nan 8.240 nan 0.000 0.445 384 S N -0.833 115.054 115.700 0.311 0.000 2.705 384 S HA 0.635 5.105 4.470 0.001 0.000 0.280 384 S C 0.437 175.190 174.600 0.255 0.000 1.174 384 S CA -0.941 57.407 58.200 0.246 0.000 0.823 384 S CB 2.039 65.343 63.200 0.174 0.000 1.162 384 S HN 0.056 nan 8.310 nan 0.000 0.487 385 R N -0.109 120.423 120.500 0.054 0.000 2.117 385 R HA 0.000 4.340 4.340 0.001 0.000 0.243 385 R C 0.058 176.046 176.300 -0.521 0.000 1.143 385 R CA 1.936 57.832 56.100 -0.341 0.000 0.968 385 R CB -0.777 29.150 30.300 -0.621 0.000 0.863 385 R HN 0.762 nan 8.270 nan 0.000 0.444 386 Y N -1.519 118.814 120.300 0.054 0.000 2.672 386 Y HA 0.466 5.017 4.550 0.001 0.000 0.272 386 Y C 0.822 176.754 175.900 0.053 0.000 1.055 386 Y CA -0.215 57.905 58.100 0.033 0.000 1.151 386 Y CB 0.575 39.031 38.460 -0.007 0.000 1.190 386 Y HN 0.076 nan 8.280 nan 0.000 0.574 387 G N -0.924 108.003 108.800 0.212 0.000 2.574 387 G HA2 0.239 4.199 3.960 0.001 0.000 0.248 387 G HA3 0.239 4.199 3.960 0.001 0.000 0.248 387 G C -0.934 174.052 174.900 0.143 0.000 1.422 387 G CA -0.520 44.657 45.100 0.128 0.000 1.051 387 G HN 0.114 nan 8.290 nan 0.000 0.560 388 Y N -0.134 120.293 120.300 0.210 0.000 2.397 388 Y HA 0.316 4.866 4.550 0.001 0.000 0.335 388 Y C 0.945 176.831 175.900 -0.023 0.000 1.213 388 Y CA 0.232 58.418 58.100 0.143 0.000 1.391 388 Y CB 0.757 39.308 38.460 0.153 0.000 1.293 388 Y HN 0.235 nan 8.280 nan 0.000 0.557 389 K N 3.408 123.793 120.400 -0.025 0.000 2.159 389 K HA 0.668 4.989 4.320 0.001 0.000 0.266 389 K C -1.282 174.952 176.600 -0.610 0.000 0.975 389 K CA -0.394 55.565 56.287 -0.548 0.000 0.865 389 K CB 0.617 32.885 32.500 -0.388 0.000 1.087 389 K HN 0.779 nan 8.250 nan 0.000 0.446 390 M N 2.773 121.790 119.600 -0.972 0.000 2.622 390 M HA 0.430 4.911 4.480 0.001 0.000 0.276 390 M C -1.122 174.501 176.300 -1.129 0.000 1.265 390 M CA -0.919 53.726 55.300 -1.092 0.000 0.850 390 M CB 2.110 33.949 32.600 -1.268 0.000 1.720 390 M HN 0.907 nan 8.290 nan 0.000 0.465 391 C N -0.259 118.555 119.300 -0.811 0.000 3.332 391 C HA 0.885 5.346 4.460 0.001 0.000 0.329 391 C C -1.638 173.221 174.990 -0.218 0.000 1.434 391 C CA -0.977 57.766 59.018 -0.458 0.000 1.314 391 C CB 0.905 28.425 27.740 -0.367 0.000 1.664 391 C HN 0.959 nan 8.230 nan 0.000 0.457 392 L N 1.042 122.222 121.223 -0.071 0.000 2.286 392 L HA 0.779 5.119 4.340 0.001 0.000 0.265 392 L C -0.105 176.796 176.870 0.051 0.000 1.012 392 L CA -0.698 54.189 54.840 0.077 0.000 0.818 392 L CB 1.619 43.800 42.059 0.204 0.000 1.337 392 L HN 0.873 nan 8.230 nan 0.000 0.438 393 R N 1.395 121.992 120.500 0.162 0.000 2.533 393 R HA 0.630 4.971 4.340 0.001 0.000 0.288 393 R C -1.874 174.577 176.300 0.251 0.000 1.039 393 R CA -0.454 55.674 56.100 0.046 0.000 0.909 393 R CB 2.247 32.438 30.300 -0.181 0.000 1.195 393 R HN 0.659 nan 8.270 nan 0.000 0.438 394 I N 3.418 124.110 120.570 0.203 0.000 2.608 394 I HA 0.418 4.589 4.170 0.001 0.000 0.295 394 I C -1.573 174.591 176.117 0.079 0.000 1.049 394 I CA -0.996 60.444 61.300 0.233 0.000 1.063 394 I CB 1.703 39.843 38.000 0.233 0.000 1.248 394 I HN 0.690 nan 8.210 nan 0.000 0.424 395 Y N 7.113 127.486 120.300 0.121 0.000 2.575 395 Y HA 0.335 4.885 4.550 0.001 0.000 0.326 395 Y C 0.866 176.809 175.900 0.072 0.000 0.979 395 Y CA -0.662 57.491 58.100 0.089 0.000 1.286 395 Y CB 1.217 39.750 38.460 0.122 0.000 1.093 395 Y HN 0.487 nan 8.280 nan 0.000 0.501 396 L N 1.453 122.760 121.223 0.139 0.000 2.351 396 L HA -0.241 4.100 4.340 0.001 0.000 0.220 396 L C 1.105 178.034 176.870 0.099 0.000 1.127 396 L CA 1.532 56.428 54.840 0.095 0.000 0.786 396 L CB -0.082 41.956 42.059 -0.035 0.000 0.914 396 L HN 0.598 nan 8.230 nan 0.000 0.443 397 N N -0.232 118.544 118.700 0.126 0.000 2.365 397 N HA 0.263 5.003 4.740 0.001 0.000 0.257 397 N C 0.002 175.586 175.510 0.123 0.000 1.287 397 N CA 0.570 53.682 53.050 0.103 0.000 0.882 397 N CB 0.782 39.307 38.487 0.063 0.000 1.250 397 N HN 0.211 nan 8.380 nan 0.000 0.507 398 G N 0.809 109.707 108.800 0.163 0.000 2.733 398 G HA2 -0.104 3.857 3.960 0.001 0.000 0.686 398 G HA3 -0.104 3.857 3.960 0.001 0.000 0.686 398 G C -1.200 173.688 174.900 -0.020 0.000 1.373 398 G CA -0.247 44.913 45.100 0.100 0.000 0.838 398 G HN 0.483 nan 8.290 nan 0.000 0.588 399 D N -0.428 119.889 120.400 -0.138 0.000 2.596 399 D HA 0.762 5.402 4.640 0.001 0.000 0.234 399 D C 1.086 177.309 176.300 -0.129 0.000 1.181 399 D CA 1.554 55.365 54.000 -0.316 0.000 0.856 399 D CB 1.312 41.598 40.800 -0.856 0.000 1.498 399 D HN 2.039 nan 8.370 nan 0.000 0.446 400 G N 0.771 109.494 108.800 -0.128 0.000 2.614 400 G HA2 -0.384 3.576 3.960 0.001 0.000 0.303 400 G HA3 -0.384 3.576 3.960 0.001 0.000 0.303 400 G C 1.266 176.132 174.900 -0.057 0.000 1.270 400 G CA 1.645 46.705 45.100 -0.067 0.000 0.988 400 G HN 1.225 nan 8.290 nan 0.000 0.551 401 T N -1.622 112.905 114.554 -0.045 0.000 2.918 401 T HA 0.145 4.496 4.350 0.001 0.000 0.271 401 T C 2.109 176.736 174.700 -0.121 0.000 1.104 401 T CA 1.902 63.961 62.100 -0.068 0.000 1.114 401 T CB -0.377 68.457 68.868 -0.058 0.000 0.855 401 T HN 1.850 nan 8.240 nan 0.000 0.518 402 G N 0.354 109.088 108.800 -0.109 0.000 3.233 402 G HA2 0.425 4.385 3.960 0.001 0.000 0.234 402 G HA3 0.425 4.385 3.960 0.001 0.000 0.234 402 G C 0.694 175.555 174.900 -0.065 0.000 1.137 402 G CA -0.216 44.795 45.100 -0.148 0.000 0.763 402 G HN 0.895 nan 8.290 nan 0.000 0.549 403 R N 0.550 121.017 120.500 -0.056 0.000 2.486 403 R HA 0.423 4.764 4.340 0.001 0.000 0.303 403 R C 1.687 177.986 176.300 -0.002 0.000 0.958 403 R CA 0.745 56.829 56.100 -0.027 0.000 1.077 403 R CB -1.131 29.148 30.300 -0.035 0.000 0.921 403 R HN 1.507 nan 8.270 nan 0.000 0.406 404 G N 0.961 109.778 108.800 0.029 0.000 2.257 404 G HA2 -0.376 3.585 3.960 0.001 0.000 0.267 404 G HA3 -0.376 3.585 3.960 0.001 0.000 0.267 404 G C 1.280 176.218 174.900 0.063 0.000 0.984 404 G CA 1.850 46.974 45.100 0.040 0.000 0.626 404 G HN 1.935 nan 8.290 nan 0.000 0.540 405 T N -4.071 110.532 114.554 0.082 0.000 3.026 405 T HA 0.366 4.717 4.350 0.001 0.000 0.245 405 T C 0.891 175.805 174.700 0.357 0.000 1.004 405 T CA 0.919 63.124 62.100 0.175 0.000 1.069 405 T CB 0.323 69.275 68.868 0.139 0.000 1.005 405 T HN 0.646 nan 8.240 nan 0.000 0.472 406 H N -0.291 118.794 119.070 0.025 0.000 2.797 406 H HA 0.634 5.190 4.556 0.001 0.000 0.362 406 H C -1.178 174.188 175.328 0.063 0.000 1.183 406 H CA -1.292 54.776 56.048 0.032 0.000 1.197 406 H CB 2.484 32.260 29.762 0.024 0.000 1.835 406 H HN 0.097 nan 8.280 nan 0.000 0.567 407 L N 1.414 122.766 121.223 0.215 0.000 2.276 407 L HA 0.294 4.634 4.340 0.001 0.000 0.286 407 L C -0.662 176.337 176.870 0.214 0.000 1.061 407 L CA -0.257 54.704 54.840 0.201 0.000 0.807 407 L CB 0.692 42.867 42.059 0.193 0.000 1.177 407 L HN 0.461 nan 8.230 nan 0.000 0.429 408 S N 6.669 122.469 115.700 0.166 0.000 2.442 408 S HA 0.542 5.013 4.470 0.001 0.000 0.297 408 S C -0.593 173.947 174.600 -0.100 0.000 1.131 408 S CA -0.535 57.670 58.200 0.008 0.000 1.092 408 S CB 1.402 64.636 63.200 0.056 0.000 0.998 408 S HN 0.614 nan 8.310 nan 0.000 0.478 409 L N 4.210 125.159 121.223 -0.457 0.000 2.381 409 L HA 0.692 5.032 4.340 0.001 0.000 0.274 409 L C -1.887 174.611 176.870 -0.620 0.000 0.988 409 L CA -0.677 53.909 54.840 -0.423 0.000 0.824 409 L CB 0.849 42.504 42.059 -0.674 0.000 1.263 409 L HN 0.578 nan 8.230 nan 0.000 0.410 410 F N 3.554 123.585 119.950 0.136 0.000 2.598 410 F HA 0.510 5.037 4.527 0.001 0.000 0.327 410 F C -0.589 175.371 175.800 0.266 0.000 1.057 410 F CA -0.632 57.475 58.000 0.177 0.000 0.957 410 F CB 1.796 40.874 39.000 0.130 0.000 1.278 410 F HN 0.261 nan 8.300 nan 0.000 0.484 411 F N 1.450 121.604 119.950 0.341 0.000 2.469 411 F HA 0.792 5.319 4.527 0.001 0.000 0.332 411 F C -1.305 174.564 175.800 0.115 0.000 1.103 411 F CA -1.161 56.992 58.000 0.255 0.000 0.979 411 F CB 1.338 40.590 39.000 0.421 0.000 1.137 411 F HN 0.124 nan 8.300 nan 0.000 0.463 412 V N 6.324 125.814 119.914 -0.708 0.000 2.483 412 V HA 0.375 4.495 4.120 0.001 0.000 0.297 412 V C -0.765 174.787 176.094 -0.904 0.000 1.027 412 V CA -0.970 60.961 62.300 -0.615 0.000 0.855 412 V CB 1.528 33.175 31.823 -0.294 0.000 0.995 412 V HN 0.604 nan 8.190 nan 0.000 0.424 413 V N 6.505 126.015 119.914 -0.673 0.000 2.432 413 V HA 0.420 4.540 4.120 0.001 0.000 0.271 413 V C 0.264 176.148 176.094 -0.351 0.000 1.046 413 V CA 0.017 61.994 62.300 -0.538 0.000 0.945 413 V CB 1.140 32.775 31.823 -0.314 0.000 0.992 413 V HN 0.802 nan 8.190 nan 0.000 0.471 414 M N 3.931 123.335 119.600 -0.327 0.000 2.654 414 M HA 0.480 4.961 4.480 0.001 0.000 0.310 414 M C -0.043 176.177 176.300 -0.135 0.000 1.211 414 M CA -0.746 54.400 55.300 -0.256 0.000 0.947 414 M CB 1.732 34.135 32.600 -0.329 0.000 1.647 414 M HN 0.442 nan 8.290 nan 0.000 0.481 415 K N 1.101 121.424 120.400 -0.129 0.000 2.383 415 K HA 0.368 4.689 4.320 0.001 0.000 0.286 415 K C -0.343 176.244 176.600 -0.022 0.000 1.051 415 K CA -0.098 56.145 56.287 -0.074 0.000 0.974 415 K CB 0.423 32.864 32.500 -0.099 0.000 0.968 415 K HN 0.838 nan 8.250 nan 0.000 0.475 416 G N 3.443 112.283 108.800 0.067 0.000 2.471 416 G HA2 0.311 4.271 3.960 0.001 0.000 0.332 416 G HA3 0.311 4.271 3.960 0.001 0.000 0.332 416 G C -1.737 173.240 174.900 0.128 0.000 1.176 416 G CA -1.309 43.866 45.100 0.126 0.000 0.949 416 G HN 0.540 nan 8.290 nan 0.000 0.488 417 P HA -0.048 nan 4.420 nan 0.000 0.226 417 P C 0.377 177.743 177.300 0.110 0.000 1.153 417 P CA 0.753 63.920 63.100 0.112 0.000 0.777 417 P CB 0.481 32.252 31.700 0.119 0.000 0.794 418 N N -0.293 118.492 118.700 0.142 0.000 2.200 418 N HA 0.010 4.750 4.740 0.001 0.000 0.224 418 N C 0.547 176.136 175.510 0.130 0.000 1.179 418 N CA -0.122 52.997 53.050 0.115 0.000 0.877 418 N CB 0.140 38.707 38.487 0.132 0.000 1.072 418 N HN -0.036 nan 8.380 nan 0.000 0.519 419 D N 1.988 122.504 120.400 0.194 0.000 2.172 419 D HA -0.153 4.487 4.640 0.001 0.000 0.196 419 D C 1.836 178.358 176.300 0.371 0.000 0.999 419 D CA 0.991 55.211 54.000 0.367 0.000 0.856 419 D CB -0.022 40.956 40.800 0.297 0.000 0.934 419 D HN 0.294 nan 8.370 nan 0.000 0.453 420 A N -0.050 122.883 122.820 0.188 0.000 2.070 420 A HA -0.063 4.257 4.320 0.001 0.000 0.220 420 A C 2.046 179.709 177.584 0.132 0.000 1.159 420 A CA 0.727 52.851 52.037 0.146 0.000 0.656 420 A CB -0.394 18.649 19.000 0.071 0.000 0.800 420 A HN 0.280 nan 8.150 nan 0.000 0.453 421 L N -0.936 120.345 121.223 0.097 0.000 2.607 421 L HA 0.198 4.539 4.340 0.001 0.000 0.228 421 L C -0.316 176.558 176.870 0.007 0.000 1.123 421 L CA -0.374 54.490 54.840 0.040 0.000 0.890 421 L CB -0.167 41.892 42.059 -0.001 0.000 1.103 421 L HN 0.187 nan 8.230 nan 0.000 0.468 422 L N 0.042 121.274 121.223 0.015 0.000 2.358 422 L HA 0.549 4.890 4.340 0.001 0.000 0.268 422 L C 0.784 177.538 176.870 -0.194 0.000 1.032 422 L CA -0.108 54.612 54.840 -0.200 0.000 0.805 422 L CB 0.604 42.329 42.059 -0.557 0.000 1.253 422 L HN -0.019 nan 8.230 nan 0.000 0.452 423 R N 0.103 120.433 120.500 -0.284 0.000 2.357 423 R HA 0.587 4.927 4.340 0.001 0.000 0.296 423 R C -1.500 174.559 176.300 -0.402 0.000 1.052 423 R CA -0.379 55.619 56.100 -0.170 0.000 0.988 423 R CB 0.041 30.303 30.300 -0.062 0.000 1.025 423 R HN 0.620 nan 8.270 nan 0.000 0.469 424 W N 2.052 123.459 121.300 0.179 0.000 2.936 424 W HA 0.581 5.242 4.660 0.001 0.000 0.338 424 W C -1.596 175.009 176.519 0.142 0.000 1.121 424 W CA -1.717 55.749 57.345 0.201 0.000 1.209 424 W CB 1.625 31.194 29.460 0.181 0.000 1.420 424 W HN 0.678 nan 8.180 nan 0.000 0.516 425 P HA 0.166 nan 4.420 nan 0.000 0.274 425 P C -0.896 176.603 177.300 0.332 0.000 1.256 425 P CA -0.350 63.058 63.100 0.514 0.000 0.795 425 P CB 0.804 32.744 31.700 0.399 0.000 1.038 426 F N 1.721 121.840 119.950 0.282 0.000 2.578 426 F HA 0.110 4.637 4.527 0.001 0.000 0.376 426 F C 0.707 176.459 175.800 -0.079 0.000 1.085 426 F CA 0.269 58.242 58.000 -0.045 0.000 1.260 426 F CB 0.012 39.109 39.000 0.161 0.000 1.095 426 F HN 0.285 nan 8.300 nan 0.000 0.573 427 N N 3.881 122.110 118.700 -0.785 0.000 2.628 427 N HA 0.116 4.857 4.740 0.001 0.000 0.299 427 N C -1.663 173.438 175.510 -0.682 0.000 1.834 427 N CA -0.302 52.402 53.050 -0.576 0.000 0.871 427 N CB 0.094 38.406 38.487 -0.292 0.000 1.377 427 N HN 0.469 nan 8.380 nan 0.000 0.493 428 Q N 0.457 119.600 119.800 -1.095 0.000 2.312 428 Q HA 0.240 4.580 4.340 0.001 0.000 0.263 428 Q C -0.466 175.293 176.000 -0.402 0.000 0.995 428 Q CA -0.530 54.864 55.803 -0.682 0.000 0.853 428 Q CB 2.095 30.403 28.738 -0.716 0.000 1.300 428 Q HN 0.253 nan 8.270 nan 0.000 0.448 429 K N 1.309 121.544 120.400 -0.276 0.000 2.451 429 K HA 0.218 4.539 4.320 0.001 0.000 0.280 429 K C -0.817 175.584 176.600 -0.331 0.000 1.020 429 K CA -0.073 56.057 56.287 -0.262 0.000 1.008 429 K CB 0.479 32.868 32.500 -0.184 0.000 0.917 429 K HN 0.307 nan 8.250 nan 0.000 0.478 430 V N 4.166 123.721 119.914 -0.599 0.000 2.417 430 V HA 0.252 4.372 4.120 0.001 0.000 0.291 430 V C -0.378 175.333 176.094 -0.638 0.000 1.024 430 V CA -0.720 61.134 62.300 -0.743 0.000 0.861 430 V CB 1.811 32.851 31.823 -1.305 0.000 0.985 430 V HN 0.863 nan 8.190 nan 0.000 0.436 431 T N 6.652 121.016 114.554 -0.317 0.000 2.807 431 T HA 0.694 5.045 4.350 0.001 0.000 0.279 431 T C -0.518 174.151 174.700 -0.053 0.000 0.993 431 T CA -0.323 61.683 62.100 -0.156 0.000 0.970 431 T CB 0.981 69.805 68.868 -0.074 0.000 0.950 431 T HN 0.355 nan 8.240 nan 0.000 0.441 432 L N 4.006 125.255 121.223 0.043 0.000 2.362 432 L HA 0.700 5.040 4.340 0.001 0.000 0.275 432 L C -0.442 176.601 176.870 0.287 0.000 0.998 432 L CA -0.767 54.141 54.840 0.113 0.000 0.820 432 L CB 1.698 43.776 42.059 0.033 0.000 1.270 432 L HN 0.459 nan 8.230 nan 0.000 0.415 433 M N 4.150 123.909 119.600 0.265 0.000 2.550 433 M HA 0.441 4.922 4.480 0.001 0.000 0.292 433 M C -1.365 175.150 176.300 0.360 0.000 1.221 433 M CA -0.701 54.804 55.300 0.340 0.000 0.873 433 M CB 3.109 35.782 32.600 0.121 0.000 1.727 433 M HN 0.313 nan 8.290 nan 0.000 0.459 434 L N 3.642 125.087 121.223 0.371 0.000 2.356 434 L HA 0.521 4.861 4.340 0.001 0.000 0.264 434 L C -1.146 175.902 176.870 0.297 0.000 1.029 434 L CA -0.234 54.785 54.840 0.298 0.000 0.897 434 L CB 0.434 42.634 42.059 0.235 0.000 1.256 434 L HN 0.640 nan 8.230 nan 0.000 0.444 435 L N 2.816 124.154 121.223 0.193 0.000 2.543 435 L HA 0.085 4.426 4.340 0.001 0.000 0.285 435 L C 0.205 177.281 176.870 0.343 0.000 1.236 435 L CA 0.228 55.160 54.840 0.154 0.000 0.871 435 L CB 0.137 42.153 42.059 -0.070 0.000 1.121 435 L HN 0.613 nan 8.230 nan 0.000 0.501 436 D N 2.291 122.975 120.400 0.473 0.000 2.317 436 D HA 0.111 4.752 4.640 0.001 0.000 0.234 436 D C 0.401 176.672 176.300 -0.049 0.000 1.112 436 D CA -0.241 53.709 54.000 -0.083 0.000 0.840 436 D CB 1.187 41.803 40.800 -0.307 0.000 1.078 436 D HN 0.423 nan 8.370 nan 0.000 0.486 437 Q N 2.585 122.312 119.800 -0.123 0.000 2.431 437 Q HA 0.041 4.382 4.340 0.001 0.000 0.210 437 Q C 0.534 176.457 176.000 -0.129 0.000 0.958 437 Q CA 0.283 56.013 55.803 -0.122 0.000 0.957 437 Q CB 0.013 28.691 28.738 -0.100 0.000 1.007 437 Q HN 0.518 nan 8.270 nan 0.000 0.511 438 N N 0.267 118.871 118.700 -0.161 0.000 2.171 438 N HA 0.003 4.743 4.740 0.001 0.000 0.212 438 N C -0.197 175.216 175.510 -0.162 0.000 1.184 438 N CA -0.198 52.760 53.050 -0.154 0.000 0.888 438 N CB 0.400 38.779 38.487 -0.179 0.000 1.038 438 N HN 0.071 nan 8.380 nan 0.000 0.517 439 N N -0.029 118.571 118.700 -0.167 0.000 2.666 439 N HA -0.305 4.435 4.740 0.001 0.000 0.248 439 N C 0.947 176.275 175.510 -0.304 0.000 1.118 439 N CA 1.222 54.141 53.050 -0.218 0.000 0.722 439 N CB -0.658 37.775 38.487 -0.090 0.000 1.050 439 N HN 0.433 nan 8.380 nan 0.000 0.550 440 R N -0.806 119.513 120.500 -0.302 0.000 2.087 440 R HA 0.517 4.858 4.340 0.001 0.000 0.216 440 R C 1.239 177.379 176.300 -0.267 0.000 1.114 440 R CA 1.758 57.715 56.100 -0.237 0.000 1.002 440 R CB -0.699 29.495 30.300 -0.178 0.000 0.903 440 R HN 0.699 nan 8.270 nan 0.000 0.445 441 E N 1.916 121.931 120.200 -0.309 0.000 2.542 441 E HA 0.453 4.803 4.350 0.001 0.000 0.298 441 E C -1.429 175.112 176.600 -0.099 0.000 0.980 441 E CA -0.758 55.520 56.400 -0.202 0.000 0.792 441 E CB -0.178 29.473 29.700 -0.081 0.000 1.463 441 E HN 0.586 nan 8.360 nan 0.000 0.389 442 H N 0.303 119.401 119.070 0.047 0.000 2.652 442 H HA 0.356 4.913 4.556 0.001 0.000 0.349 442 H C 0.550 175.939 175.328 0.102 0.000 1.099 442 H CA -0.567 55.552 56.048 0.117 0.000 1.417 442 H CB 1.538 31.343 29.762 0.073 0.000 1.457 442 H HN 0.363 nan 8.280 nan 0.000 0.568 443 V N 5.465 125.515 119.914 0.227 0.000 2.488 443 V HA 0.137 4.258 4.120 0.001 0.000 0.277 443 V C 0.757 176.834 176.094 -0.029 0.000 1.046 443 V CA -0.028 62.240 62.300 -0.054 0.000 0.986 443 V CB 0.491 32.100 31.823 -0.357 0.000 0.989 443 V HN 0.592 nan 8.190 nan 0.000 0.475 444 I N 3.854 124.402 120.570 -0.036 0.000 2.686 444 I HA 0.702 4.873 4.170 0.001 0.000 0.295 444 I C -1.762 174.402 176.117 0.078 0.000 1.114 444 I CA -0.339 61.008 61.300 0.077 0.000 1.038 444 I CB 2.426 40.484 38.000 0.098 0.000 1.238 444 I HN 0.671 nan 8.210 nan 0.000 0.420 445 D N 5.053 125.581 120.400 0.212 0.000 2.661 445 D HA 0.832 5.473 4.640 0.001 0.000 0.228 445 D C -1.722 174.684 176.300 0.177 0.000 1.210 445 D CA -0.154 53.973 54.000 0.211 0.000 0.826 445 D CB 2.563 43.563 40.800 0.333 0.000 1.542 445 D HN 0.849 nan 8.370 nan 0.000 0.447 446 A N 1.034 123.933 122.820 0.132 0.000 2.587 446 A HA 0.861 5.181 4.320 0.001 0.000 0.293 446 A C -1.609 176.041 177.584 0.109 0.000 1.087 446 A CA -0.712 51.333 52.037 0.013 0.000 0.692 446 A CB 1.084 20.059 19.000 -0.041 0.000 1.291 446 A HN 0.631 nan 8.150 nan 0.000 0.407 447 F N -1.336 118.625 119.950 0.018 0.000 2.779 447 F HA 0.854 5.381 4.527 0.001 0.000 0.316 447 F C -0.843 174.936 175.800 -0.035 0.000 1.164 447 F CA -1.111 56.896 58.000 0.012 0.000 0.924 447 F CB 1.185 40.217 39.000 0.055 0.000 1.348 447 F HN 0.566 nan 8.300 nan 0.000 0.467 448 R N 0.998 121.676 120.500 0.297 0.000 2.534 448 R HA 0.565 4.905 4.340 0.001 0.000 0.301 448 R C -2.836 173.538 176.300 0.123 0.000 0.961 448 R CA -1.820 54.340 56.100 0.099 0.000 0.871 448 R CB 1.930 32.228 30.300 -0.004 0.000 1.170 448 R HN 0.387 nan 8.270 nan 0.000 0.446 449 P HA -0.101 nan 4.420 nan 0.000 0.266 449 P C -0.789 176.241 177.300 -0.450 0.000 1.195 449 P CA 0.063 62.720 63.100 -0.739 0.000 0.768 449 P CB 0.494 31.436 31.700 -1.264 0.000 0.838 450 D N 2.958 123.176 120.400 -0.303 0.000 2.422 450 D HA 0.007 4.648 4.640 0.001 0.000 0.227 450 D C 1.131 177.467 176.300 0.060 0.000 1.190 450 D CA -0.105 53.894 54.000 -0.003 0.000 0.905 450 D CB 0.405 41.293 40.800 0.147 0.000 1.034 450 D HN -0.051 nan 8.370 nan 0.000 0.507 451 V N 3.405 123.320 119.914 0.002 0.000 2.613 451 V HA -0.285 3.835 4.120 0.001 0.000 0.259 451 V C 2.347 178.528 176.094 0.145 0.000 1.099 451 V CA 2.472 64.816 62.300 0.072 0.000 1.115 451 V CB -0.937 30.907 31.823 0.034 0.000 0.686 451 V HN 0.734 nan 8.190 nan 0.000 0.481 452 T N -4.325 110.309 114.554 0.133 0.000 3.086 452 T HA 0.110 4.460 4.350 0.001 0.000 0.250 452 T C 0.930 175.721 174.700 0.151 0.000 1.074 452 T CA 0.605 62.779 62.100 0.125 0.000 0.988 452 T CB 0.201 69.120 68.868 0.085 0.000 0.988 452 T HN 0.321 nan 8.240 nan 0.000 0.530 453 S N 0.858 116.697 115.700 0.231 0.000 2.580 453 S HA 0.331 4.801 4.470 0.001 0.000 0.274 453 S C 1.480 176.188 174.600 0.179 0.000 1.329 453 S CA -0.189 58.145 58.200 0.225 0.000 1.036 453 S CB 1.107 64.512 63.200 0.341 0.000 0.919 453 S HN 0.374 nan 8.310 nan 0.000 0.515 454 S N 3.006 118.746 115.700 0.066 0.000 2.474 454 S HA -0.051 4.420 4.470 0.001 0.000 0.235 454 S C 1.817 176.377 174.600 -0.067 0.000 0.997 454 S CA 1.462 59.667 58.200 0.009 0.000 0.949 454 S CB -0.407 62.779 63.200 -0.023 0.000 0.766 454 S HN 0.709 nan 8.310 nan 0.000 0.517 455 S N 0.388 115.982 115.700 -0.178 0.000 2.423 455 S HA 0.101 4.571 4.470 0.001 0.000 0.231 455 S C 0.549 174.776 174.600 -0.621 0.000 1.014 455 S CA 0.820 58.717 58.200 -0.506 0.000 0.965 455 S CB -0.253 62.443 63.200 -0.840 0.000 0.785 455 S HN 0.712 nan 8.310 nan 0.000 0.495 456 F N 0.887 120.945 119.950 0.179 0.000 2.698 456 F HA 0.387 4.914 4.527 0.001 0.000 0.304 456 F C 0.735 176.766 175.800 0.385 0.000 1.108 456 F CA -0.637 57.549 58.000 0.310 0.000 1.263 456 F CB 0.121 39.352 39.000 0.386 0.000 1.013 456 F HN -0.072 nan 8.300 nan 0.000 0.532 457 Q N 0.938 120.927 119.800 0.314 0.000 2.249 457 Q HA 0.233 4.574 4.340 0.001 0.000 0.226 457 Q C 0.351 176.334 176.000 -0.029 0.000 0.983 457 Q CA -0.715 55.229 55.803 0.234 0.000 0.930 457 Q CB 0.821 29.613 28.738 0.091 0.000 1.193 457 Q HN 0.278 nan 8.270 nan 0.000 0.508 458 R N 1.525 121.801 120.500 -0.373 0.000 2.502 458 R HA 0.061 4.401 4.340 0.001 0.000 0.292 458 R C -2.103 173.798 176.300 -0.666 0.000 0.998 458 R CA -0.901 54.452 56.100 -1.246 0.000 1.056 458 R CB -0.140 29.444 30.300 -1.194 0.000 0.939 458 R HN 0.241 nan 8.270 nan 0.000 0.411 459 P HA -0.057 nan 4.420 nan 0.000 0.267 459 P C -0.278 176.865 177.300 -0.262 0.000 1.205 459 P CA -0.123 62.777 63.100 -0.333 0.000 0.765 459 P CB 1.069 32.612 31.700 -0.261 0.000 0.828 460 V N 2.416 122.217 119.914 -0.188 0.000 3.212 460 V HA 0.074 4.194 4.120 0.001 0.000 0.244 460 V C 0.805 176.826 176.094 -0.121 0.000 1.151 460 V CA 1.045 63.258 62.300 -0.144 0.000 1.119 460 V CB -0.508 31.244 31.823 -0.117 0.000 0.838 460 V HN 0.508 nan 8.190 nan 0.000 0.470 461 N N 0.188 118.812 118.700 -0.126 0.000 2.563 461 N HA 0.184 4.924 4.740 0.001 0.000 0.288 461 N C 0.431 175.862 175.510 -0.132 0.000 1.246 461 N CA -0.400 52.581 53.050 -0.116 0.000 0.946 461 N CB 1.130 39.551 38.487 -0.110 0.000 1.213 461 N HN -0.046 nan 8.380 nan 0.000 0.578 462 D N 0.052 120.372 120.400 -0.134 0.000 2.149 462 D HA -0.047 4.593 4.640 0.001 0.000 0.198 462 D C -0.276 175.911 176.300 -0.189 0.000 0.990 462 D CA 1.658 55.565 54.000 -0.155 0.000 0.839 462 D CB 0.314 41.014 40.800 -0.167 0.000 0.948 462 D HN 0.340 nan 8.370 nan 0.000 0.460 463 M N 0.105 119.592 119.600 -0.188 0.000 2.393 463 M HA 0.276 4.756 4.480 0.001 0.000 0.299 463 M C -0.568 175.630 176.300 -0.170 0.000 1.103 463 M CA -0.902 54.277 55.300 -0.202 0.000 0.910 463 M CB 2.250 34.721 32.600 -0.215 0.000 1.659 463 M HN -0.253 nan 8.290 nan 0.000 0.445 464 N N 1.550 120.137 118.700 -0.188 0.000 2.364 464 N HA 0.479 5.220 4.740 0.001 0.000 0.264 464 N C -0.439 174.970 175.510 -0.168 0.000 1.263 464 N CA -0.244 52.701 53.050 -0.176 0.000 0.959 464 N CB 0.739 39.107 38.487 -0.200 0.000 1.204 464 N HN 0.587 nan 8.380 nan 0.000 0.550 465 I N 1.039 121.512 120.570 -0.162 0.000 2.648 465 I HA 0.022 4.192 4.170 0.001 0.000 0.284 465 I C 0.898 176.900 176.117 -0.191 0.000 1.153 465 I CA -0.252 60.957 61.300 -0.152 0.000 1.426 465 I CB 0.372 38.290 38.000 -0.135 0.000 1.381 465 I HN 0.408 nan 8.210 nan 0.000 0.571 466 A N 5.591 128.312 122.820 -0.166 0.000 2.371 466 A HA 0.585 4.905 4.320 0.001 0.000 0.257 466 A C 0.085 177.597 177.584 -0.119 0.000 1.089 466 A CA -0.212 51.743 52.037 -0.137 0.000 0.794 466 A CB 0.522 19.459 19.000 -0.105 0.000 1.029 466 A HN 0.786 nan 8.150 nan 0.000 0.488 467 S N 0.497 116.228 115.700 0.052 0.000 2.564 467 S HA 0.914 5.385 4.470 0.001 0.000 0.274 467 S C -0.048 174.758 174.600 0.343 0.000 1.124 467 S CA 0.136 58.427 58.200 0.150 0.000 0.869 467 S CB 1.624 64.822 63.200 -0.005 0.000 1.105 467 S HN 2.314 nan 8.310 nan 0.000 0.472 468 G N 0.045 109.037 108.800 0.320 0.000 2.600 468 G HA2 0.311 4.272 3.960 0.001 0.000 0.072 468 G HA3 0.311 4.272 3.960 0.001 0.000 0.072 468 G C -1.469 173.422 174.900 -0.014 0.000 1.051 468 G CA 0.219 45.387 45.100 0.115 0.000 1.230 468 G HN 1.280 nan 8.290 nan 0.000 0.547 469 C N 2.368 121.545 119.300 -0.205 0.000 2.362 469 C HA 0.519 4.979 4.460 0.001 0.000 0.309 469 C C -1.330 173.510 174.990 -0.250 0.000 1.110 469 C CA -0.750 58.215 59.018 -0.090 0.000 1.485 469 C CB 1.256 29.097 27.740 0.167 0.000 1.949 469 C HN 0.474 nan 8.230 nan 0.000 0.419 470 P HA -0.047 nan 4.420 nan 0.000 0.218 470 P C 0.471 177.781 177.300 0.017 0.000 1.149 470 P CA 1.275 64.352 63.100 -0.039 0.000 0.817 470 P CB 0.195 31.938 31.700 0.071 0.000 0.785 471 L N -2.412 118.863 121.223 0.087 0.000 3.100 471 L HA 0.278 4.618 4.340 0.001 0.000 0.259 471 L C 1.089 178.139 176.870 0.300 0.000 1.316 471 L CA -0.447 54.542 54.840 0.247 0.000 0.992 471 L CB -0.376 41.773 42.059 0.150 0.000 1.390 471 L HN -0.116 nan 8.230 nan 0.000 0.550 472 F N 0.954 120.937 119.950 0.055 0.000 2.126 472 F HA -0.148 4.380 4.527 0.001 0.000 0.299 472 F C 0.851 176.635 175.800 -0.027 0.000 1.096 472 F CA 0.526 58.530 58.000 0.007 0.000 1.255 472 F CB 0.243 39.224 39.000 -0.031 0.000 0.997 472 F HN 0.344 nan 8.300 nan 0.000 0.479 473 C N 0.504 119.754 119.300 -0.085 0.000 3.146 473 C HA 0.386 4.847 4.460 0.001 0.000 0.405 473 C C -2.831 171.956 174.990 -0.338 0.000 1.012 473 C CA -1.532 57.294 59.018 -0.320 0.000 1.217 473 C CB 0.777 28.285 27.740 -0.385 0.000 1.599 473 C HN 0.057 nan 8.230 nan 0.000 0.567 474 P HA 0.088 nan 4.420 nan 0.000 0.264 474 P C 0.809 177.993 177.300 -0.194 0.000 1.193 474 P CA 0.261 63.061 63.100 -0.500 0.000 0.763 474 P CB 0.768 32.222 31.700 -0.409 0.000 0.810 475 V N 3.184 123.059 119.914 -0.065 0.000 2.287 475 V HA -0.291 3.829 4.120 0.001 0.000 0.248 475 V C 2.312 178.411 176.094 0.008 0.000 1.053 475 V CA 2.813 65.122 62.300 0.015 0.000 1.027 475 V CB -1.432 30.428 31.823 0.062 0.000 0.646 475 V HN 0.706 nan 8.190 nan 0.000 0.447 476 S N 0.016 115.713 115.700 -0.005 0.000 2.420 476 S HA -0.304 4.166 4.470 0.001 0.000 0.237 476 S C 1.823 176.420 174.600 -0.004 0.000 1.023 476 S CA 1.764 59.967 58.200 0.004 0.000 0.991 476 S CB -0.641 62.558 63.200 -0.001 0.000 0.792 476 S HN 0.642 nan 8.310 nan 0.000 0.488 477 K N 1.077 121.448 120.400 -0.049 0.000 2.643 477 K HA 0.054 4.374 4.320 0.001 0.000 0.193 477 K C 1.156 177.748 176.600 -0.014 0.000 1.027 477 K CA 0.994 57.245 56.287 -0.060 0.000 1.033 477 K CB -0.332 32.060 32.500 -0.181 0.000 0.827 477 K HN 0.828 nan 8.250 nan 0.000 0.500 478 M N -4.128 115.489 119.600 0.028 0.000 1.783 478 M HA 0.154 4.634 4.480 0.001 0.000 0.369 478 M C 0.293 176.660 176.300 0.113 0.000 0.815 478 M CA -0.340 55.005 55.300 0.075 0.000 1.173 478 M CB 0.274 32.896 32.600 0.038 0.000 2.339 478 M HN -0.188 nan 8.290 nan 0.000 0.836 479 E N 2.198 122.458 120.200 0.099 0.000 2.485 479 E HA 0.382 4.732 4.350 0.001 0.000 0.194 479 E C 0.601 177.243 176.600 0.070 0.000 1.098 479 E CA 0.453 56.912 56.400 0.098 0.000 0.878 479 E CB 0.353 30.098 29.700 0.074 0.000 0.939 479 E HN 0.613 nan 8.360 nan 0.000 0.503 480 A N 0.615 123.473 122.820 0.064 0.000 3.969 480 A HA 0.445 4.766 4.320 0.001 0.000 0.168 480 A C -0.338 177.275 177.584 0.048 0.000 0.806 480 A CA -0.518 51.548 52.037 0.048 0.000 0.871 480 A CB 0.762 19.784 19.000 0.037 0.000 1.498 480 A HN 0.007 nan 8.150 nan 0.000 0.779 481 K N 1.334 121.755 120.400 0.036 0.000 2.266 481 K HA 0.312 4.633 4.320 0.001 0.000 0.274 481 K C -0.568 176.050 176.600 0.030 0.000 1.090 481 K CA -0.075 56.228 56.287 0.027 0.000 0.925 481 K CB -0.233 32.276 32.500 0.015 0.000 1.225 481 K HN 0.815 nan 8.250 nan 0.000 0.458 482 N N 0.117 118.838 118.700 0.035 0.000 3.038 482 N HA 0.214 4.954 4.740 0.001 0.000 0.307 482 N C -0.132 175.358 175.510 -0.033 0.000 1.441 482 N CA -0.948 52.125 53.050 0.038 0.000 0.772 482 N CB 1.500 40.084 38.487 0.161 0.000 1.651 482 N HN 0.239 nan 8.380 nan 0.000 0.593 483 S N -1.919 113.693 115.700 -0.147 0.000 2.559 483 S HA 0.156 4.626 4.470 0.001 0.000 0.226 483 S C 0.395 174.811 174.600 -0.306 0.000 1.000 483 S CA -0.507 57.546 58.200 -0.245 0.000 0.948 483 S CB -0.598 62.405 63.200 -0.330 0.000 0.870 483 S HN 0.596 nan 8.310 nan 0.000 0.497 484 Y N 1.641 121.908 120.300 -0.055 0.000 2.397 484 Y HA 0.350 4.901 4.550 0.001 0.000 0.292 484 Y C 0.854 176.677 175.900 -0.129 0.000 1.115 484 Y CA -0.055 58.004 58.100 -0.069 0.000 1.208 484 Y CB 0.092 38.498 38.460 -0.089 0.000 1.046 484 Y HN 0.126 nan 8.280 nan 0.000 0.552 485 V N 2.076 121.978 119.914 -0.020 0.000 2.370 485 V HA 0.454 4.575 4.120 0.001 0.000 0.283 485 V C -0.269 175.800 176.094 -0.040 0.000 1.023 485 V CA -0.849 61.368 62.300 -0.137 0.000 0.857 485 V CB 1.319 33.022 31.823 -0.201 0.000 0.985 485 V HN 0.115 nan 8.190 nan 0.000 0.443 486 R N 3.144 123.636 120.500 -0.012 0.000 2.626 486 R HA 0.363 4.704 4.340 0.001 0.000 0.274 486 R C -0.767 175.556 176.300 0.038 0.000 1.031 486 R CA -0.458 55.653 56.100 0.018 0.000 0.898 486 R CB 1.546 31.859 30.300 0.023 0.000 1.222 486 R HN 0.779 nan 8.270 nan 0.000 0.455 487 D N 2.315 122.737 120.400 0.036 0.000 2.983 487 D HA -0.231 4.409 4.640 0.001 0.000 0.225 487 D C -0.514 175.809 176.300 0.040 0.000 1.174 487 D CA 1.963 55.987 54.000 0.039 0.000 0.831 487 D CB -0.769 40.062 40.800 0.050 0.000 1.104 487 D HN 0.939 nan 8.370 nan 0.000 0.421 488 D N -1.483 118.946 120.400 0.048 0.000 2.716 488 D HA -0.132 4.509 4.640 0.001 0.000 0.239 488 D C -0.664 175.674 176.300 0.064 0.000 1.125 488 D CA 1.387 55.438 54.000 0.084 0.000 0.681 488 D CB -0.984 39.862 40.800 0.077 0.000 1.070 488 D HN 0.761 nan 8.370 nan 0.000 0.432 489 A N 0.142 122.952 122.820 -0.016 0.000 2.594 489 A HA 0.673 4.993 4.320 0.001 0.000 0.296 489 A C -0.467 176.981 177.584 -0.226 0.000 1.061 489 A CA -0.472 51.489 52.037 -0.127 0.000 0.689 489 A CB 1.121 20.022 19.000 -0.166 0.000 1.280 489 A HN 0.748 nan 8.150 nan 0.000 0.406 490 I N -1.936 118.416 120.570 -0.363 0.000 2.785 490 I HA 0.915 5.086 4.170 0.001 0.000 0.302 490 I C -1.565 174.325 176.117 -0.380 0.000 1.069 490 I CA -1.027 60.112 61.300 -0.270 0.000 1.045 490 I CB 2.048 39.827 38.000 -0.368 0.000 1.236 490 I HN 0.392 nan 8.210 nan 0.000 0.429 491 F N 4.861 124.738 119.950 -0.122 0.000 2.444 491 F HA 0.582 5.109 4.527 0.001 0.000 0.342 491 F C -0.066 175.693 175.800 -0.069 0.000 1.121 491 F CA -0.792 57.143 58.000 -0.108 0.000 0.997 491 F CB 1.591 40.539 39.000 -0.085 0.000 1.130 491 F HN 0.181 nan 8.300 nan 0.000 0.454 492 I N 3.259 123.866 120.570 0.061 0.000 2.412 492 I HA 0.389 4.559 4.170 0.001 0.000 0.296 492 I C -0.324 175.865 176.117 0.120 0.000 0.987 492 I CA -0.802 60.567 61.300 0.115 0.000 1.180 492 I CB 1.854 39.950 38.000 0.160 0.000 1.340 492 I HN 0.578 nan 8.210 nan 0.000 0.455 493 K N 4.276 124.732 120.400 0.094 0.000 2.371 493 K HA 0.822 5.142 4.320 0.001 0.000 0.251 493 K C -1.442 175.194 176.600 0.060 0.000 0.934 493 K CA -0.508 55.796 56.287 0.029 0.000 0.798 493 K CB 2.513 34.996 32.500 -0.027 0.000 1.204 493 K HN 0.757 nan 8.250 nan 0.000 0.427 494 A N 4.485 127.328 122.820 0.038 0.000 2.386 494 A HA 0.738 5.059 4.320 0.001 0.000 0.311 494 A C -1.111 176.486 177.584 0.023 0.000 1.068 494 A CA -0.840 51.239 52.037 0.070 0.000 0.743 494 A CB 0.746 19.859 19.000 0.190 0.000 1.258 494 A HN 0.693 nan 8.150 nan 0.000 0.429 495 I N 2.220 122.808 120.570 0.030 0.000 2.500 495 I HA 0.307 4.477 4.170 0.001 0.000 0.286 495 I C -1.013 175.119 176.117 0.025 0.000 1.063 495 I CA -0.781 60.538 61.300 0.031 0.000 1.062 495 I CB 2.160 40.162 38.000 0.004 0.000 1.223 495 I HN 0.297 nan 8.210 nan 0.000 0.435 496 V N 4.981 124.957 119.914 0.103 0.000 2.350 496 V HA 0.155 4.276 4.120 0.001 0.000 0.276 496 V C 0.251 176.373 176.094 0.048 0.000 1.028 496 V CA -0.526 61.825 62.300 0.085 0.000 0.860 496 V CB 1.444 33.420 31.823 0.254 0.000 0.990 496 V HN 0.692 nan 8.190 nan 0.000 0.453 497 D N 4.523 124.905 120.400 -0.030 0.000 2.458 497 D HA 0.042 4.682 4.640 0.001 0.000 0.243 497 D C 0.445 176.731 176.300 -0.025 0.000 1.146 497 D CA 0.098 54.076 54.000 -0.036 0.000 0.877 497 D CB 1.176 41.929 40.800 -0.079 0.000 1.176 497 D HN 0.504 nan 8.370 nan 0.000 0.461 498 L N 3.430 124.657 121.223 0.007 0.000 2.848 498 L HA 0.109 4.449 4.340 0.001 0.000 0.240 498 L C 0.763 177.633 176.870 -0.001 0.000 1.232 498 L CA -0.257 54.598 54.840 0.025 0.000 1.031 498 L CB 0.004 42.101 42.059 0.065 0.000 1.338 498 L HN 0.218 nan 8.230 nan 0.000 0.509 499 T N 1.086 115.620 114.554 -0.032 0.000 2.784 499 T HA 0.324 4.674 4.350 0.001 0.000 0.291 499 T C 1.212 175.886 174.700 -0.044 0.000 0.942 499 T CA 0.992 63.071 62.100 -0.035 0.000 1.161 499 T CB 0.963 69.802 68.868 -0.049 0.000 0.885 499 T HN 0.665 nan 8.240 nan 0.000 0.534 500 G N 2.893 111.679 108.800 -0.023 0.000 2.195 500 G HA2 -0.178 3.782 3.960 0.001 0.000 0.224 500 G HA3 -0.178 3.782 3.960 0.001 0.000 0.224 500 G C 0.059 174.956 174.900 -0.005 0.000 0.990 500 G CA -0.360 44.726 45.100 -0.023 0.000 0.639 500 G HN 0.619 nan 8.290 nan 0.000 0.514 501 L N 0.000 121.231 121.223 0.014 0.000 2.949 501 L HA 0.000 4.340 4.340 0.001 0.000 0.249 501 L CA 0.000 54.865 54.840 0.043 0.000 0.813 501 L CB 0.000 42.112 42.059 0.088 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502