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_D 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 -0.001 0.000 1.274 316 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 316 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 317 L N 0.083 121.306 121.223 -0.001 0.000 1.957 317 L HA 0.098 4.438 4.340 -0.000 0.000 0.228 317 L C 3.074 179.944 176.870 -0.000 0.000 1.086 317 L CA 4.028 58.868 54.840 -0.000 0.000 0.796 317 L CB -2.241 39.818 42.059 -0.000 0.000 0.900 317 L HN 1.475 nan 8.230 nan 0.000 0.439 318 S N -0.599 115.101 115.700 -0.000 0.000 2.393 318 S HA -0.265 4.205 4.470 -0.000 0.000 0.234 318 S C 2.586 177.186 174.600 -0.001 0.000 1.064 318 S CA 4.138 62.337 58.200 -0.000 0.000 1.088 318 S CB -1.319 61.881 63.200 -0.001 0.000 0.939 318 S HN 1.702 nan 8.310 nan 0.000 0.448 319 S N 1.135 116.835 115.700 -0.001 0.000 2.389 319 S HA -0.129 4.341 4.470 -0.000 0.000 0.229 319 S C 2.333 176.933 174.600 -0.001 0.000 1.048 319 S CA 3.868 62.067 58.200 -0.001 0.000 1.117 319 S CB -1.302 61.897 63.200 -0.001 0.000 1.020 319 S HN 1.127 nan 8.310 nan 0.000 0.430 320 K N 0.545 120.945 120.400 -0.001 0.000 1.991 320 K HA 0.212 4.532 4.320 -0.000 0.000 0.212 320 K C 2.735 179.335 176.600 -0.001 0.000 1.049 320 K CA 2.512 58.798 56.287 -0.001 0.000 0.932 320 K CB -2.031 30.468 32.500 -0.001 0.000 0.717 320 K HN 1.286 nan 8.250 nan 0.000 0.441 321 V N 0.700 120.613 119.914 -0.000 0.000 2.313 321 V HA -0.312 3.808 4.120 -0.000 0.000 0.253 321 V C 2.792 178.886 176.094 -0.000 0.000 1.070 321 V CA 4.450 66.750 62.300 -0.000 0.000 1.057 321 V CB -1.818 30.005 31.823 -0.000 0.000 0.653 321 V HN 0.801 nan 8.190 nan 0.000 0.450 322 Q N -1.328 118.472 119.800 -0.001 0.000 1.917 322 Q HA -0.202 4.138 4.340 -0.000 0.000 0.205 322 Q C 2.494 178.493 176.000 -0.001 0.000 0.988 322 Q CA 3.829 59.631 55.803 -0.001 0.000 0.851 322 Q CB -1.482 27.255 28.738 -0.001 0.000 0.916 322 Q HN 1.478 nan 8.270 nan 0.000 0.424 323 Q N -0.268 119.531 119.800 -0.001 0.000 2.268 323 Q HA -0.038 4.302 4.340 -0.000 0.000 0.213 323 Q C 2.599 178.599 176.000 -0.001 0.000 0.995 323 Q CA 4.297 60.099 55.803 -0.001 0.000 0.901 323 Q CB -1.980 26.757 28.738 -0.001 0.000 0.921 323 Q HN 1.535 nan 8.270 nan 0.000 0.421 324 L N -0.256 120.966 121.223 -0.001 0.000 1.961 324 L HA 0.297 4.637 4.340 -0.000 0.000 0.209 324 L C 2.615 179.485 176.870 -0.000 0.000 1.075 324 L CA 2.727 57.567 54.840 -0.000 0.000 0.749 324 L CB -1.833 40.226 42.059 -0.000 0.000 0.890 324 L HN 0.844 nan 8.230 nan 0.000 0.433 325 E N 0.439 120.639 120.200 -0.000 0.000 2.438 325 E HA 0.117 4.467 4.350 -0.000 0.000 0.192 325 E C 1.389 177.989 176.600 -0.000 0.000 1.110 325 E CA 0.335 56.735 56.400 0.000 0.000 0.893 325 E CB -0.499 29.201 29.700 0.000 0.000 0.990 325 E HN 0.685 nan 8.360 nan 0.000 0.490 326 R N -1.674 118.825 120.500 -0.001 0.000 2.642 326 R HA 0.408 4.748 4.340 -0.000 0.000 0.435 326 R C 0.940 177.240 176.300 -0.001 0.000 1.046 326 R CA 0.740 56.839 56.100 -0.001 0.000 1.103 326 R CB 0.156 30.455 30.300 -0.001 0.000 1.425 326 R HN 0.366 nan 8.270 nan 0.000 0.586 327 S N -0.347 115.352 115.700 -0.001 0.000 2.615 327 S HA 0.227 4.697 4.470 -0.000 0.000 0.277 327 S C 1.529 176.128 174.600 -0.001 0.000 1.068 327 S CA 0.482 58.681 58.200 -0.002 0.000 1.315 327 S CB 0.053 63.252 63.200 -0.002 0.000 1.193 327 S HN 0.056 nan 8.310 nan 0.000 0.656 328 I N 1.192 121.762 120.570 -0.000 0.000 3.111 328 I HA 0.485 4.655 4.170 -0.000 0.000 0.272 328 I C 2.157 178.274 176.117 0.000 0.000 1.268 328 I CA 1.453 62.753 61.300 0.000 0.000 1.467 328 I CB -1.257 36.743 38.000 0.001 0.000 1.087 328 I HN 0.393 nan 8.210 nan 0.000 0.467 329 G N -0.460 108.340 108.800 -0.000 0.000 2.494 329 G HA2 0.048 4.008 3.960 -0.000 0.000 0.216 329 G HA3 0.048 4.008 3.960 -0.000 0.000 0.216 329 G C 1.595 176.494 174.900 -0.001 0.000 1.140 329 G CA 0.692 45.792 45.100 -0.000 0.000 0.801 329 G HN 0.543 nan 8.290 nan 0.000 0.536 330 L N -0.085 121.137 121.223 -0.002 0.000 2.109 330 L HA 0.045 4.385 4.340 -0.000 0.000 0.207 330 L C 2.824 179.693 176.870 -0.002 0.000 1.086 330 L CA 0.912 55.751 54.840 -0.003 0.000 0.760 330 L CB -0.189 41.868 42.059 -0.003 0.000 0.910 330 L HN 0.149 nan 8.230 nan 0.000 0.437 331 K N 0.199 120.598 120.400 -0.001 0.000 2.155 331 K HA -0.126 4.194 4.320 -0.000 0.000 0.203 331 K C 1.954 178.555 176.600 0.001 0.000 1.052 331 K CA 1.346 57.633 56.287 -0.000 0.000 0.948 331 K CB -0.423 32.077 32.500 0.001 0.000 0.728 331 K HN 0.469 nan 8.250 nan 0.000 0.448 332 D N 1.554 121.955 120.400 0.001 0.000 2.144 332 D HA -0.075 4.565 4.640 -0.000 0.000 0.199 332 D C 1.964 178.265 176.300 0.002 0.000 0.984 332 D CA 0.904 54.905 54.000 0.002 0.000 0.834 332 D CB -0.504 40.297 40.800 0.002 0.000 0.955 332 D HN 0.061 nan 8.370 nan 0.000 0.465 333 L N -0.113 121.109 121.223 -0.000 0.000 2.027 333 L HA -0.002 4.338 4.340 -0.000 0.000 0.206 333 L C 3.398 180.267 176.870 -0.002 0.000 1.074 333 L CA 1.209 56.047 54.840 -0.002 0.000 0.745 333 L CB -0.406 41.650 42.059 -0.004 0.000 0.898 333 L HN 0.358 nan 8.230 nan 0.000 0.433 334 A N -0.190 122.629 122.820 -0.002 0.000 1.940 334 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 334 A C 2.256 179.841 177.584 0.001 0.000 1.176 334 A CA 2.194 54.230 52.037 -0.002 0.000 0.631 334 A CB -0.517 18.482 19.000 -0.001 0.000 0.814 334 A HN 0.419 nan 8.150 nan 0.000 0.446 335 M N 0.267 119.869 119.600 0.003 0.000 2.117 335 M HA -0.014 4.466 4.480 -0.000 0.000 0.262 335 M C 2.105 178.409 176.300 0.007 0.000 1.065 335 M CA 1.945 57.248 55.300 0.006 0.000 1.114 335 M CB -0.534 32.070 32.600 0.006 0.000 1.361 335 M HN 0.336 nan 8.290 nan 0.000 0.408 336 A N 0.110 122.934 122.820 0.006 0.000 1.978 336 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 336 A C 1.961 179.549 177.584 0.006 0.000 1.170 336 A CA 2.465 54.506 52.037 0.007 0.000 0.636 336 A CB -2.056 16.948 19.000 0.005 0.000 0.810 336 A HN 0.698 nan 8.150 nan 0.000 0.448 337 D N -0.404 119.997 120.400 0.002 0.000 2.123 337 D HA 0.024 4.664 4.640 -0.000 0.000 0.200 337 D C 2.035 178.338 176.300 0.004 0.000 0.976 337 D CA 1.202 55.201 54.000 -0.001 0.000 0.831 337 D CB -0.460 40.336 40.800 -0.006 0.000 0.974 337 D HN 0.421 nan 8.370 nan 0.000 0.469 338 L N -0.293 120.934 121.223 0.007 0.000 2.046 338 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 338 L C 2.696 179.577 176.870 0.017 0.000 1.077 338 L CA 1.647 56.494 54.840 0.012 0.000 0.747 338 L CB -0.242 41.823 42.059 0.011 0.000 0.896 338 L HN 0.352 nan 8.230 nan 0.000 0.432 339 E N -0.656 119.555 120.200 0.018 0.000 2.023 339 E HA -0.288 4.061 4.350 -0.000 0.000 0.196 339 E C 2.166 178.783 176.600 0.028 0.000 1.003 339 E CA 1.311 57.725 56.400 0.024 0.000 0.809 339 E CB -0.179 29.535 29.700 0.023 0.000 0.755 339 E HN 0.489 nan 8.360 nan 0.000 0.449 340 Q N 0.214 120.028 119.800 0.024 0.000 2.133 340 Q HA -0.239 4.101 4.340 -0.000 0.000 0.208 340 Q C 2.407 178.423 176.000 0.027 0.000 0.991 340 Q CA 2.290 58.108 55.803 0.025 0.000 0.867 340 Q CB -0.471 28.274 28.738 0.012 0.000 0.911 340 Q HN 0.318 nan 8.270 nan 0.000 0.417 341 K N 0.198 120.611 120.400 0.022 0.000 2.097 341 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 341 K C 2.188 178.812 176.600 0.040 0.000 1.049 341 K CA 1.448 57.750 56.287 0.026 0.000 0.933 341 K CB -1.043 31.469 32.500 0.020 0.000 0.717 341 K HN 0.140 nan 8.250 nan 0.000 0.442 342 V N 0.957 120.894 119.914 0.039 0.000 2.358 342 V HA -0.201 3.918 4.120 -0.000 0.000 0.246 342 V C 2.508 178.638 176.094 0.060 0.000 1.047 342 V CA 1.515 63.843 62.300 0.047 0.000 1.035 342 V CB -0.457 31.390 31.823 0.040 0.000 0.658 342 V HN 0.440 nan 8.190 nan 0.000 0.452 343 L N 0.762 122.021 121.223 0.061 0.000 2.017 343 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 343 L C 2.921 179.847 176.870 0.093 0.000 1.073 343 L CA 2.521 57.407 54.840 0.077 0.000 0.745 343 L CB -1.558 40.548 42.059 0.078 0.000 0.894 343 L HN 0.499 nan 8.230 nan 0.000 0.432 344 E N -0.468 119.779 120.200 0.079 0.000 2.085 344 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 344 E C 2.117 178.784 176.600 0.112 0.000 0.994 344 E CA 2.039 58.490 56.400 0.086 0.000 0.801 344 E CB -0.825 28.906 29.700 0.052 0.000 0.743 344 E HN 0.546 nan 8.360 nan 0.000 0.453 345 M N -0.366 119.295 119.600 0.101 0.000 2.117 345 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 345 M C 2.553 178.933 176.300 0.132 0.000 1.065 345 M CA 2.081 57.451 55.300 0.117 0.000 1.114 345 M CB -0.168 32.485 32.600 0.088 0.000 1.361 345 M HN 0.541 nan 8.290 nan 0.000 0.408 346 E N 0.200 120.468 120.200 0.113 0.000 2.204 346 E HA -0.176 4.173 4.350 -0.000 0.000 0.195 346 E C 1.586 178.269 176.600 0.138 0.000 0.990 346 E CA 1.301 57.768 56.400 0.112 0.000 0.821 346 E CB 0.127 29.882 29.700 0.092 0.000 0.750 346 E HN 0.503 nan 8.360 nan 0.000 0.477 347 A N 0.666 123.589 122.820 0.171 0.000 2.197 347 A HA 0.109 4.429 4.320 -0.000 0.000 0.210 347 A C 1.092 178.871 177.584 0.325 0.000 1.180 347 A CA 0.304 52.480 52.037 0.231 0.000 0.846 347 A CB 0.063 19.227 19.000 0.273 0.000 0.884 347 A HN 0.289 nan 8.150 nan 0.000 0.487 348 S N 0.920 116.774 115.700 0.257 0.000 2.568 348 S HA 0.412 4.882 4.470 -0.000 0.000 0.282 348 S C 0.234 174.960 174.600 0.210 0.000 1.338 348 S CA 0.402 58.734 58.200 0.221 0.000 1.045 348 S CB 0.371 63.644 63.200 0.121 0.000 0.873 348 S HN 0.756 nan 8.310 nan 0.000 0.516 349 T N -0.652 114.008 114.554 0.175 0.000 2.906 349 T HA 0.586 4.935 4.350 -0.000 0.000 0.295 349 T C -1.019 173.705 174.700 0.041 0.000 1.075 349 T CA -0.751 61.480 62.100 0.219 0.000 1.005 349 T CB 0.899 69.930 68.868 0.272 0.000 1.136 349 T HN 0.592 nan 8.240 nan 0.000 0.498 350 Y N 0.695 121.121 120.300 0.211 0.000 2.699 350 Y HA 0.303 4.852 4.550 -0.000 0.000 0.282 350 Y C 0.408 176.414 175.900 0.177 0.000 1.058 350 Y CA -1.118 57.094 58.100 0.188 0.000 1.194 350 Y CB 0.279 38.757 38.460 0.030 0.000 1.193 350 Y HN 0.818 nan 8.280 nan 0.000 0.562 351 D N -2.488 118.090 120.400 0.296 0.000 2.692 351 D HA 0.247 4.886 4.640 -0.000 0.000 0.290 351 D C 1.543 177.977 176.300 0.223 0.000 1.455 351 D CA 0.131 54.268 54.000 0.228 0.000 0.796 351 D CB 0.117 41.020 40.800 0.171 0.000 1.131 351 D HN 0.247 nan 8.370 nan 0.000 0.467 352 G N -0.346 108.637 108.800 0.304 0.000 2.189 352 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.267 352 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.267 352 G C 0.098 175.154 174.900 0.261 0.000 0.975 352 G CA 0.571 45.872 45.100 0.334 0.000 0.644 352 G HN 0.474 nan 8.290 nan 0.000 0.537 353 V N 0.366 120.383 119.914 0.172 0.000 2.459 353 V HA 0.792 4.912 4.120 -0.000 0.000 0.295 353 V C -0.465 175.627 176.094 -0.004 0.000 1.029 353 V CA -0.672 61.662 62.300 0.058 0.000 0.874 353 V CB 1.691 33.544 31.823 0.049 0.000 0.985 353 V HN 0.448 nan 8.190 nan 0.000 0.438 354 F N 5.536 125.262 119.950 -0.374 0.000 2.588 354 F HA 0.666 5.193 4.527 -0.000 0.000 0.314 354 F C -0.947 174.713 175.800 -0.234 0.000 1.134 354 F CA -0.718 56.994 58.000 -0.481 0.000 0.961 354 F CB 1.492 39.681 39.000 -1.353 0.000 1.239 354 F HN 0.347 nan 8.300 nan 0.000 0.448 355 I N 5.643 125.774 120.570 -0.732 0.000 2.390 355 I HA 0.138 4.308 4.170 -0.000 0.000 0.283 355 I C -1.457 174.342 176.117 -0.530 0.000 1.016 355 I CA -0.621 60.431 61.300 -0.415 0.000 1.151 355 I CB 0.948 38.851 38.000 -0.162 0.000 1.293 355 I HN 0.588 nan 8.210 nan 0.000 0.458 356 W N 8.732 129.742 121.300 -0.485 0.000 2.331 356 W HA 0.334 4.994 4.660 -0.000 0.000 0.306 356 W C -0.302 176.146 176.519 -0.118 0.000 1.162 356 W CA -1.244 55.943 57.345 -0.263 0.000 1.232 356 W CB 0.769 30.292 29.460 0.105 0.000 1.235 356 W HN 0.318 nan 8.180 nan 0.000 0.479 357 K N 7.385 127.780 120.400 -0.008 0.000 2.240 357 K HA 0.429 4.749 4.320 -0.000 0.000 0.271 357 K C -0.877 175.453 176.600 -0.450 0.000 1.018 357 K CA -0.471 55.582 56.287 -0.390 0.000 0.874 357 K CB 0.488 32.801 32.500 -0.311 0.000 1.098 357 K HN 0.535 nan 8.250 nan 0.000 0.458 358 I N 3.745 123.943 120.570 -0.620 0.000 2.330 358 I HA 0.140 4.310 4.170 -0.000 0.000 0.286 358 I C -0.201 175.750 176.117 -0.276 0.000 1.025 358 I CA -0.477 60.535 61.300 -0.479 0.000 1.197 358 I CB 1.668 39.312 38.000 -0.593 0.000 1.358 358 I HN 0.545 nan 8.210 nan 0.000 0.467 359 S N 3.655 119.256 115.700 -0.165 0.000 2.693 359 S HA 0.230 4.700 4.470 -0.000 0.000 0.276 359 S C -0.073 174.515 174.600 -0.020 0.000 1.192 359 S CA -0.478 57.667 58.200 -0.092 0.000 0.994 359 S CB 0.690 63.850 63.200 -0.066 0.000 1.012 359 S HN 0.707 nan 8.310 nan 0.000 0.550 360 D N 0.119 120.524 120.400 0.009 0.000 2.697 360 D HA -0.168 4.471 4.640 -0.000 0.000 0.238 360 D C 0.027 176.352 176.300 0.041 0.000 1.152 360 D CA 0.323 54.337 54.000 0.022 0.000 0.666 360 D CB -1.326 39.474 40.800 0.001 0.000 1.037 360 D HN 0.468 nan 8.370 nan 0.000 0.423 361 F N 0.886 120.787 119.950 -0.082 0.000 2.075 361 F HA -0.138 4.389 4.527 -0.000 0.000 0.297 361 F C 2.260 178.030 175.800 -0.050 0.000 1.113 361 F CA 2.127 60.078 58.000 -0.083 0.000 1.218 361 F CB -0.468 38.482 39.000 -0.083 0.000 0.984 361 F HN 0.187 nan 8.300 nan 0.000 0.472 362 A N 0.848 123.663 122.820 -0.008 0.000 1.859 362 A HA -0.311 4.008 4.320 -0.000 0.000 0.218 362 A C 2.445 179.932 177.584 -0.162 0.000 1.209 362 A CA 2.303 54.277 52.037 -0.104 0.000 0.639 362 A CB -1.207 17.802 19.000 0.014 0.000 0.835 362 A HN 0.496 nan 8.150 nan 0.000 0.450 363 R N -0.093 120.352 120.500 -0.091 0.000 2.103 363 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 363 R C 2.113 178.342 176.300 -0.118 0.000 1.142 363 R CA 2.066 58.117 56.100 -0.081 0.000 0.960 363 R CB -0.271 30.003 30.300 -0.043 0.000 0.858 363 R HN 0.588 nan 8.270 nan 0.000 0.439 364 K N -0.409 119.898 120.400 -0.153 0.000 2.211 364 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 364 K C 2.258 178.711 176.600 -0.245 0.000 1.050 364 K CA 0.549 56.736 56.287 -0.166 0.000 0.945 364 K CB -0.093 32.317 32.500 -0.149 0.000 0.732 364 K HN 0.034 nan 8.250 nan 0.000 0.451 365 R N 1.278 121.540 120.500 -0.397 0.000 2.081 365 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 365 R C 2.092 178.264 176.300 -0.214 0.000 1.131 365 R CA 1.439 57.282 56.100 -0.429 0.000 0.960 365 R CB -0.183 29.742 30.300 -0.624 0.000 0.856 365 R HN 0.246 nan 8.270 nan 0.000 0.436 366 Q N 0.609 120.311 119.800 -0.162 0.000 2.084 366 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 366 Q C 1.869 177.826 176.000 -0.072 0.000 0.978 366 Q CA 1.372 57.119 55.803 -0.093 0.000 0.844 366 Q CB -0.107 28.589 28.738 -0.070 0.000 0.898 366 Q HN 0.515 nan 8.270 nan 0.000 0.426 367 E N 0.317 120.469 120.200 -0.079 0.000 2.265 367 E HA -0.130 4.219 4.350 -0.000 0.000 0.196 367 E C 1.745 178.314 176.600 -0.052 0.000 0.996 367 E CA 0.876 57.241 56.400 -0.057 0.000 0.832 367 E CB -0.008 29.658 29.700 -0.057 0.000 0.756 367 E HN 0.303 nan 8.360 nan 0.000 0.491 368 A N 0.808 123.588 122.820 -0.066 0.000 1.861 368 A HA -0.054 4.266 4.320 -0.000 0.000 0.212 368 A C 2.484 180.057 177.584 -0.018 0.000 1.199 368 A CA 0.577 52.589 52.037 -0.041 0.000 0.613 368 A CB -0.572 18.399 19.000 -0.048 0.000 0.846 368 A HN 0.096 nan 8.150 nan 0.000 0.446 369 V N 0.320 120.216 119.914 -0.029 0.000 2.324 369 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 369 V C 2.898 178.987 176.094 -0.009 0.000 1.060 369 V CA 2.041 64.333 62.300 -0.014 0.000 1.042 369 V CB -1.140 30.669 31.823 -0.023 0.000 0.650 369 V HN 0.591 nan 8.190 nan 0.000 0.450 370 A N -0.908 121.902 122.820 -0.017 0.000 2.167 370 A HA 0.308 4.628 4.320 -0.000 0.000 0.214 370 A C 2.155 179.735 177.584 -0.007 0.000 1.151 370 A CA 1.282 53.312 52.037 -0.012 0.000 0.735 370 A CB -0.566 18.423 19.000 -0.018 0.000 0.802 370 A HN 1.215 nan 8.150 nan 0.000 0.467 371 G N -0.683 108.114 108.800 -0.005 0.000 2.184 371 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.264 371 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.264 371 G C 1.185 176.082 174.900 -0.005 0.000 0.975 371 G CA 0.700 45.801 45.100 0.002 0.000 0.642 371 G HN 0.540 nan 8.290 nan 0.000 0.536 372 R N -0.240 120.253 120.500 -0.012 0.000 2.096 372 R HA 0.095 4.435 4.340 -0.000 0.000 0.235 372 R C 0.994 177.283 176.300 -0.018 0.000 1.127 372 R CA 1.428 57.520 56.100 -0.013 0.000 0.968 372 R CB -0.007 30.283 30.300 -0.016 0.000 0.861 372 R HN 0.515 nan 8.270 nan 0.000 0.440 373 I N 1.618 122.172 120.570 -0.028 0.000 2.560 373 I HA 0.130 4.299 4.170 -0.000 0.000 0.278 373 I C -1.782 174.298 176.117 -0.062 0.000 1.089 373 I CA -1.655 59.619 61.300 -0.043 0.000 1.086 373 I CB 2.563 40.538 38.000 -0.042 0.000 1.202 373 I HN -0.122 nan 8.210 nan 0.000 0.471 374 P HA -0.012 nan 4.420 nan 0.000 0.217 374 P C 0.439 177.579 177.300 -0.267 0.000 1.151 374 P CA 0.891 63.955 63.100 -0.060 0.000 0.828 374 P CB 0.928 32.642 31.700 0.022 0.000 0.788 375 A N -0.716 121.852 122.820 -0.420 0.000 2.527 375 A HA 0.763 5.083 4.320 -0.000 0.000 0.293 375 A C -0.996 176.363 177.584 -0.375 0.000 1.117 375 A CA -0.749 50.878 52.037 -0.684 0.000 0.723 375 A CB 1.283 19.478 19.000 -1.342 0.000 1.313 375 A HN -0.032 nan 8.150 nan 0.000 0.411 376 I N 0.258 120.644 120.570 -0.308 0.000 2.619 376 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 376 I C -1.356 174.715 176.117 -0.078 0.000 1.100 376 I CA -0.248 61.013 61.300 -0.066 0.000 1.043 376 I CB 2.062 40.149 38.000 0.145 0.000 1.239 376 I HN 0.578 nan 8.210 nan 0.000 0.420 377 F N 2.782 122.772 119.950 0.066 0.000 2.377 377 F HA 0.444 4.971 4.527 -0.000 0.000 0.328 377 F C 0.922 176.599 175.800 -0.205 0.000 1.094 377 F CA -0.179 57.776 58.000 -0.074 0.000 1.093 377 F CB 1.740 40.670 39.000 -0.117 0.000 1.214 377 F HN 0.440 nan 8.300 nan 0.000 0.518 378 S N 1.587 117.023 115.700 -0.441 0.000 2.638 378 S HA 0.701 5.171 4.470 -0.000 0.000 0.298 378 S C -2.823 171.521 174.600 -0.427 0.000 1.111 378 S CA -1.637 55.962 58.200 -1.000 0.000 1.027 378 S CB 1.665 63.748 63.200 -1.863 0.000 1.064 378 S HN 0.228 nan 8.310 nan 0.000 0.525 379 P HA 0.302 nan 4.420 nan 0.000 0.271 379 P C -0.813 176.314 177.300 -0.289 0.000 1.238 379 P CA -0.209 62.824 63.100 -0.111 0.000 0.794 379 P CB 0.190 31.959 31.700 0.116 0.000 0.959 380 A N 0.997 123.677 122.820 -0.234 0.000 2.293 380 A HA 0.711 5.030 4.320 -0.000 0.000 0.302 380 A C -0.583 176.810 177.584 -0.318 0.000 1.119 380 A CA -0.173 51.631 52.037 -0.389 0.000 0.823 380 A CB -0.259 18.518 19.000 -0.371 0.000 1.097 380 A HN 0.525 nan 8.150 nan 0.000 0.491 381 F N -0.880 118.651 119.950 -0.699 0.000 2.643 381 F HA 0.843 5.369 4.527 -0.000 0.000 0.314 381 F C -1.593 173.835 175.800 -0.619 0.000 1.096 381 F CA -1.431 56.280 58.000 -0.482 0.000 0.953 381 F CB 0.947 39.685 39.000 -0.436 0.000 1.345 381 F HN 0.464 nan 8.300 nan 0.000 0.468 382 Y N -0.578 119.624 120.300 -0.163 0.000 2.630 382 Y HA 0.470 5.020 4.550 -0.000 0.000 0.337 382 Y C 1.407 177.380 175.900 0.122 0.000 1.051 382 Y CA -0.608 57.424 58.100 -0.114 0.000 1.121 382 Y CB 1.874 40.234 38.460 -0.167 0.000 1.299 382 Y HN 0.775 nan 8.280 nan 0.000 0.498 383 T N -3.118 111.635 114.554 0.331 0.000 3.043 383 T HA 0.229 4.579 4.350 -0.000 0.000 0.263 383 T C 0.301 175.183 174.700 0.303 0.000 1.094 383 T CA 0.804 63.105 62.100 0.336 0.000 1.127 383 T CB -0.273 68.844 68.868 0.415 0.000 0.905 383 T HN 0.600 nan 8.240 nan 0.000 0.490 384 S N -0.899 114.996 115.700 0.325 0.000 2.636 384 S HA 0.557 5.027 4.470 -0.000 0.000 0.266 384 S C 0.257 175.029 174.600 0.287 0.000 1.147 384 S CA -0.939 57.424 58.200 0.271 0.000 0.815 384 S CB 1.799 65.122 63.200 0.205 0.000 1.119 384 S HN -0.002 nan 8.310 nan 0.000 0.470 385 R N 0.080 120.655 120.500 0.127 0.000 2.133 385 R HA -0.054 4.286 4.340 -0.000 0.000 0.247 385 R C 0.241 176.264 176.300 -0.460 0.000 1.151 385 R CA 2.150 58.116 56.100 -0.223 0.000 0.971 385 R CB -0.764 29.233 30.300 -0.505 0.000 0.866 385 R HN 0.769 nan 8.270 nan 0.000 0.447 386 Y N -1.775 118.586 120.300 0.102 0.000 2.715 386 Y HA 0.450 5.000 4.550 -0.000 0.000 0.255 386 Y C 0.900 176.854 175.900 0.091 0.000 1.139 386 Y CA -0.162 57.979 58.100 0.069 0.000 1.151 386 Y CB 0.541 39.013 38.460 0.021 0.000 1.201 386 Y HN 0.090 nan 8.280 nan 0.000 0.556 387 G N -0.806 108.147 108.800 0.255 0.000 2.531 387 G HA2 0.198 4.157 3.960 -0.000 0.000 0.253 387 G HA3 0.198 4.157 3.960 -0.000 0.000 0.253 387 G C -0.878 174.134 174.900 0.186 0.000 1.439 387 G CA -0.481 44.722 45.100 0.171 0.000 1.056 387 G HN 0.105 nan 8.290 nan 0.000 0.555 388 Y N -0.137 120.260 120.300 0.163 0.000 2.480 388 Y HA 0.282 4.832 4.550 -0.000 0.000 0.338 388 Y C 0.964 176.773 175.900 -0.151 0.000 1.220 388 Y CA 0.254 58.389 58.100 0.060 0.000 1.430 388 Y CB 0.663 39.145 38.460 0.035 0.000 1.311 388 Y HN 0.244 nan 8.280 nan 0.000 0.575 389 K N 3.681 123.987 120.400 -0.158 0.000 2.159 389 K HA 0.663 4.983 4.320 -0.000 0.000 0.266 389 K C -1.164 175.013 176.600 -0.705 0.000 0.975 389 K CA -0.361 55.476 56.287 -0.750 0.000 0.865 389 K CB 0.597 32.813 32.500 -0.473 0.000 1.087 389 K HN 0.793 nan 8.250 nan 0.000 0.446 390 M N 2.444 121.417 119.600 -1.045 0.000 2.755 390 M HA 0.476 4.956 4.480 -0.000 0.000 0.273 390 M C -1.088 174.561 176.300 -1.086 0.000 1.278 390 M CA -0.951 53.692 55.300 -1.094 0.000 0.819 390 M CB 2.073 33.910 32.600 -1.272 0.000 1.694 390 M HN 0.924 nan 8.290 nan 0.000 0.460 391 C N -0.565 118.253 119.300 -0.803 0.000 3.295 391 C HA 0.837 5.297 4.460 -0.000 0.000 0.341 391 C C -1.967 172.877 174.990 -0.243 0.000 1.418 391 C CA -1.081 57.661 59.018 -0.461 0.000 1.240 391 C CB 0.788 28.311 27.740 -0.362 0.000 1.562 391 C HN 0.945 nan 8.230 nan 0.000 0.457 392 L N 1.252 122.376 121.223 -0.165 0.000 2.341 392 L HA 0.774 5.114 4.340 -0.000 0.000 0.267 392 L C -0.145 176.690 176.870 -0.059 0.000 1.009 392 L CA -0.600 54.231 54.840 -0.013 0.000 0.819 392 L CB 1.728 43.854 42.059 0.112 0.000 1.323 392 L HN 0.896 nan 8.230 nan 0.000 0.425 393 R N 1.934 122.487 120.500 0.087 0.000 2.686 393 R HA 0.769 5.109 4.340 -0.000 0.000 0.286 393 R C -1.712 174.735 176.300 0.245 0.000 0.969 393 R CA -0.544 55.534 56.100 -0.038 0.000 0.898 393 R CB 2.406 32.570 30.300 -0.227 0.000 1.183 393 R HN 0.712 nan 8.270 nan 0.000 0.456 394 I N 2.955 123.632 120.570 0.178 0.000 2.722 394 I HA 0.374 4.544 4.170 -0.000 0.000 0.295 394 I C -1.790 174.385 176.117 0.096 0.000 1.161 394 I CA -0.953 60.526 61.300 0.300 0.000 1.032 394 I CB 1.891 40.082 38.000 0.318 0.000 1.244 394 I HN 0.704 nan 8.210 nan 0.000 0.421 395 Y N 7.095 127.492 120.300 0.162 0.000 2.478 395 Y HA 0.363 4.913 4.550 -0.000 0.000 0.329 395 Y C 0.834 176.792 175.900 0.097 0.000 0.967 395 Y CA -0.724 57.438 58.100 0.102 0.000 1.255 395 Y CB 1.321 39.853 38.460 0.120 0.000 1.103 395 Y HN 0.472 nan 8.280 nan 0.000 0.497 396 L N 1.643 122.944 121.223 0.130 0.000 2.450 396 L HA -0.160 4.180 4.340 -0.000 0.000 0.224 396 L C 1.038 177.965 176.870 0.094 0.000 1.149 396 L CA 1.226 56.120 54.840 0.089 0.000 0.816 396 L CB -0.074 41.953 42.059 -0.053 0.000 0.932 396 L HN 0.576 nan 8.230 nan 0.000 0.449 397 N N 0.024 118.801 118.700 0.129 0.000 2.365 397 N HA 0.274 5.014 4.740 -0.000 0.000 0.257 397 N C 0.033 175.628 175.510 0.141 0.000 1.287 397 N CA 0.579 53.694 53.050 0.109 0.000 0.882 397 N CB 0.755 39.279 38.487 0.061 0.000 1.250 397 N HN 0.219 nan 8.380 nan 0.000 0.507 398 G N 0.708 109.626 108.800 0.197 0.000 2.746 398 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.685 398 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.685 398 G C -1.284 173.657 174.900 0.070 0.000 1.350 398 G CA -0.290 44.903 45.100 0.154 0.000 0.837 398 G HN 0.491 nan 8.290 nan 0.000 0.564 399 D N -1.072 119.296 120.400 -0.054 0.000 2.654 399 D HA 0.702 5.341 4.640 -0.000 0.000 0.231 399 D C 1.014 177.247 176.300 -0.111 0.000 1.239 399 D CA 1.647 55.491 54.000 -0.259 0.000 0.790 399 D CB 1.136 41.431 40.800 -0.842 0.000 1.480 399 D HN 2.090 nan 8.370 nan 0.000 0.442 400 G N 1.127 109.856 108.800 -0.119 0.000 2.627 400 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.312 400 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.312 400 G C 1.247 176.122 174.900 -0.042 0.000 1.299 400 G CA 1.631 46.696 45.100 -0.057 0.000 0.989 400 G HN 1.273 nan 8.290 nan 0.000 0.547 401 T N -1.416 113.121 114.554 -0.029 0.000 3.026 401 T HA 0.217 4.567 4.350 -0.000 0.000 0.271 401 T C 1.901 176.536 174.700 -0.109 0.000 1.149 401 T CA 1.721 63.788 62.100 -0.055 0.000 1.088 401 T CB -0.255 68.587 68.868 -0.043 0.000 0.857 401 T HN 1.809 nan 8.240 nan 0.000 0.551 402 G N -0.011 108.740 108.800 -0.083 0.000 3.228 402 G HA2 0.421 4.381 3.960 -0.000 0.000 0.245 402 G HA3 0.421 4.381 3.960 -0.000 0.000 0.245 402 G C 0.663 175.541 174.900 -0.035 0.000 1.051 402 G CA -0.317 44.713 45.100 -0.118 0.000 0.809 402 G HN 0.833 nan 8.290 nan 0.000 0.531 403 R N 0.745 121.228 120.500 -0.028 0.000 2.549 403 R HA 0.431 4.771 4.340 -0.000 0.000 0.336 403 R C 1.578 177.885 176.300 0.012 0.000 0.891 403 R CA 0.881 56.981 56.100 0.000 0.000 1.102 403 R CB -1.369 28.922 30.300 -0.015 0.000 0.899 403 R HN 1.596 nan 8.270 nan 0.000 0.407 404 G N 0.835 109.661 108.800 0.043 0.000 2.241 404 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.244 404 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.244 404 G C 1.236 176.173 174.900 0.061 0.000 0.998 404 G CA 1.308 46.434 45.100 0.044 0.000 0.621 404 G HN 1.868 nan 8.290 nan 0.000 0.519 405 T N -3.654 110.944 114.554 0.072 0.000 2.987 405 T HA 0.400 4.750 4.350 -0.000 0.000 0.248 405 T C 0.758 175.677 174.700 0.366 0.000 0.997 405 T CA 0.882 63.071 62.100 0.149 0.000 1.013 405 T CB 0.371 69.276 68.868 0.062 0.000 1.077 405 T HN 0.648 nan 8.240 nan 0.000 0.483 406 H N -0.222 118.875 119.070 0.046 0.000 2.797 406 H HA 0.614 5.170 4.556 -0.000 0.000 0.362 406 H C -1.243 174.144 175.328 0.098 0.000 1.183 406 H CA -1.276 54.807 56.048 0.058 0.000 1.197 406 H CB 2.609 32.402 29.762 0.051 0.000 1.835 406 H HN 0.080 nan 8.280 nan 0.000 0.567 407 L N 1.750 123.113 121.223 0.233 0.000 2.260 407 L HA 0.301 4.641 4.340 -0.000 0.000 0.289 407 L C -0.696 176.340 176.870 0.278 0.000 1.057 407 L CA -0.228 54.752 54.840 0.234 0.000 0.811 407 L CB 0.495 42.677 42.059 0.204 0.000 1.184 407 L HN 0.455 nan 8.230 nan 0.000 0.429 408 S N 6.568 122.441 115.700 0.289 0.000 2.508 408 S HA 0.558 5.028 4.470 -0.000 0.000 0.284 408 S C -0.566 174.173 174.600 0.232 0.000 1.192 408 S CA -0.544 57.801 58.200 0.241 0.000 1.070 408 S CB 1.529 64.933 63.200 0.340 0.000 1.004 408 S HN 0.639 nan 8.310 nan 0.000 0.493 409 L N 4.006 125.158 121.223 -0.118 0.000 2.409 409 L HA 0.680 5.020 4.340 -0.000 0.000 0.272 409 L C -1.955 174.715 176.870 -0.332 0.000 0.980 409 L CA -0.653 54.122 54.840 -0.108 0.000 0.826 409 L CB 0.808 42.619 42.059 -0.413 0.000 1.268 409 L HN 0.569 nan 8.230 nan 0.000 0.407 410 F N 3.561 123.598 119.950 0.145 0.000 2.593 410 F HA 0.480 5.007 4.527 -0.000 0.000 0.320 410 F C -0.445 175.504 175.800 0.249 0.000 1.060 410 F CA -0.649 57.457 58.000 0.178 0.000 0.940 410 F CB 1.755 40.831 39.000 0.127 0.000 1.268 410 F HN 0.247 nan 8.300 nan 0.000 0.475 411 F N 1.724 121.872 119.950 0.330 0.000 2.422 411 F HA 0.779 5.306 4.527 -0.000 0.000 0.333 411 F C -1.024 174.852 175.800 0.126 0.000 1.095 411 F CA -1.085 57.070 58.000 0.257 0.000 1.038 411 F CB 1.164 40.442 39.000 0.463 0.000 1.156 411 F HN 0.123 nan 8.300 nan 0.000 0.483 412 V N 6.067 125.578 119.914 -0.672 0.000 2.623 412 V HA 0.353 4.473 4.120 -0.000 0.000 0.304 412 V C -0.927 174.648 176.094 -0.866 0.000 1.054 412 V CA -0.963 60.998 62.300 -0.564 0.000 0.882 412 V CB 1.657 33.332 31.823 -0.247 0.000 1.002 412 V HN 0.598 nan 8.190 nan 0.000 0.424 413 V N 6.097 125.620 119.914 -0.652 0.000 2.432 413 V HA 0.468 4.588 4.120 -0.000 0.000 0.275 413 V C 0.225 176.113 176.094 -0.343 0.000 1.043 413 V CA -0.093 61.882 62.300 -0.541 0.000 0.925 413 V CB 1.208 32.841 31.823 -0.317 0.000 0.985 413 V HN 0.808 nan 8.190 nan 0.000 0.466 414 M N 3.506 122.911 119.600 -0.325 0.000 2.654 414 M HA 0.483 4.963 4.480 -0.000 0.000 0.310 414 M C -0.016 176.204 176.300 -0.133 0.000 1.211 414 M CA -0.756 54.396 55.300 -0.247 0.000 0.947 414 M CB 1.764 34.181 32.600 -0.305 0.000 1.647 414 M HN 0.492 nan 8.290 nan 0.000 0.481 415 K N 0.689 121.016 120.400 -0.121 0.000 2.368 415 K HA 0.417 4.737 4.320 -0.000 0.000 0.282 415 K C -0.434 176.156 176.600 -0.017 0.000 1.035 415 K CA -0.111 56.136 56.287 -0.066 0.000 0.973 415 K CB 0.598 33.044 32.500 -0.090 0.000 0.957 415 K HN 0.825 nan 8.250 nan 0.000 0.474 416 G N 3.620 112.458 108.800 0.063 0.000 2.473 416 G HA2 0.361 4.321 3.960 -0.000 0.000 0.321 416 G HA3 0.361 4.321 3.960 -0.000 0.000 0.321 416 G C -2.226 172.746 174.900 0.119 0.000 1.200 416 G CA -1.588 43.582 45.100 0.117 0.000 0.963 416 G HN 0.463 nan 8.290 nan 0.000 0.483 417 P HA -0.049 nan 4.420 nan 0.000 0.221 417 P C 0.888 178.254 177.300 0.110 0.000 1.145 417 P CA 0.918 64.085 63.100 0.112 0.000 0.795 417 P CB 0.352 32.130 31.700 0.131 0.000 0.775 418 N N -1.399 117.385 118.700 0.140 0.000 2.200 418 N HA 0.024 4.764 4.740 -0.000 0.000 0.224 418 N C 0.283 175.866 175.510 0.121 0.000 1.179 418 N CA 0.032 53.150 53.050 0.113 0.000 0.877 418 N CB 0.078 38.646 38.487 0.136 0.000 1.072 418 N HN 0.018 nan 8.380 nan 0.000 0.519 419 D N 1.507 122.008 120.400 0.168 0.000 2.362 419 D HA -0.115 4.525 4.640 -0.000 0.000 0.215 419 D C 1.536 178.017 176.300 0.302 0.000 0.978 419 D CA 0.635 54.815 54.000 0.300 0.000 0.921 419 D CB 0.111 41.048 40.800 0.229 0.000 0.895 419 D HN 0.323 nan 8.370 nan 0.000 0.494 420 A N -0.676 122.238 122.820 0.156 0.000 2.275 420 A HA 0.173 4.492 4.320 -0.000 0.000 0.212 420 A C 1.626 179.274 177.584 0.107 0.000 1.201 420 A CA 0.083 52.195 52.037 0.125 0.000 0.843 420 A CB 0.050 19.087 19.000 0.061 0.000 0.873 420 A HN 0.235 nan 8.150 nan 0.000 0.492 421 L N -0.639 120.634 121.223 0.084 0.000 2.766 421 L HA 0.282 4.622 4.340 -0.000 0.000 0.242 421 L C -0.675 176.194 176.870 -0.002 0.000 1.136 421 L CA -0.227 54.633 54.840 0.033 0.000 0.933 421 L CB 0.242 42.301 42.059 -0.001 0.000 1.241 421 L HN 0.157 nan 8.230 nan 0.000 0.522 422 L N 0.130 121.349 121.223 -0.006 0.000 2.332 422 L HA 0.618 4.958 4.340 -0.000 0.000 0.269 422 L C 0.741 177.502 176.870 -0.182 0.000 1.016 422 L CA -0.264 54.450 54.840 -0.210 0.000 0.809 422 L CB 0.810 42.517 42.059 -0.585 0.000 1.280 422 L HN -0.005 nan 8.230 nan 0.000 0.447 423 R N 0.167 120.510 120.500 -0.261 0.000 2.459 423 R HA 0.617 4.957 4.340 -0.000 0.000 0.281 423 R C -1.457 174.634 176.300 -0.348 0.000 1.050 423 R CA -0.314 55.705 56.100 -0.135 0.000 1.055 423 R CB 0.111 30.387 30.300 -0.040 0.000 1.045 423 R HN 0.630 nan 8.270 nan 0.000 0.495 424 W N 1.412 122.817 121.300 0.175 0.000 3.033 424 W HA 0.586 5.246 4.660 -0.000 0.000 0.336 424 W C -1.627 174.981 176.519 0.148 0.000 1.173 424 W CA -1.626 55.843 57.345 0.207 0.000 1.185 424 W CB 1.452 31.023 29.460 0.185 0.000 1.425 424 W HN 0.703 nan 8.180 nan 0.000 0.536 425 P HA 0.170 nan 4.420 nan 0.000 0.274 425 P C -0.879 176.659 177.300 0.396 0.000 1.256 425 P CA -0.306 63.129 63.100 0.558 0.000 0.795 425 P CB 0.770 32.724 31.700 0.423 0.000 1.038 426 F N 1.591 121.758 119.950 0.361 0.000 2.578 426 F HA 0.112 4.639 4.527 -0.000 0.000 0.376 426 F C 0.862 176.667 175.800 0.008 0.000 1.085 426 F CA 0.236 58.257 58.000 0.035 0.000 1.260 426 F CB 0.051 39.175 39.000 0.207 0.000 1.095 426 F HN 0.299 nan 8.300 nan 0.000 0.573 427 N N 3.290 121.534 118.700 -0.761 0.000 2.536 427 N HA 0.087 4.827 4.740 -0.000 0.000 0.286 427 N C -1.446 173.657 175.510 -0.678 0.000 1.577 427 N CA -0.257 52.465 53.050 -0.547 0.000 0.883 427 N CB 0.068 38.391 38.487 -0.273 0.000 1.390 427 N HN 0.447 nan 8.380 nan 0.000 0.491 428 Q N 0.722 119.815 119.800 -1.180 0.000 2.243 428 Q HA 0.172 4.512 4.340 -0.000 0.000 0.252 428 Q C -0.263 175.493 176.000 -0.407 0.000 0.909 428 Q CA -0.288 55.072 55.803 -0.740 0.000 0.922 428 Q CB 1.638 29.913 28.738 -0.772 0.000 1.215 428 Q HN 0.273 nan 8.270 nan 0.000 0.427 429 K N 1.299 121.525 120.400 -0.291 0.000 2.412 429 K HA 0.260 4.580 4.320 -0.000 0.000 0.281 429 K C -0.901 175.485 176.600 -0.356 0.000 1.027 429 K CA -0.150 55.975 56.287 -0.271 0.000 0.989 429 K CB 0.514 32.900 32.500 -0.190 0.000 0.935 429 K HN 0.303 nan 8.250 nan 0.000 0.475 430 V N 3.804 123.335 119.914 -0.638 0.000 2.495 430 V HA 0.303 4.423 4.120 -0.000 0.000 0.298 430 V C -0.495 175.209 176.094 -0.650 0.000 1.031 430 V CA -0.776 61.056 62.300 -0.781 0.000 0.871 430 V CB 1.988 32.976 31.823 -1.391 0.000 0.988 430 V HN 0.907 nan 8.190 nan 0.000 0.432 431 T N 6.249 120.601 114.554 -0.336 0.000 2.807 431 T HA 0.740 5.089 4.350 -0.000 0.000 0.279 431 T C -0.612 174.038 174.700 -0.082 0.000 0.993 431 T CA -0.357 61.639 62.100 -0.175 0.000 0.970 431 T CB 1.100 69.917 68.868 -0.085 0.000 0.950 431 T HN 0.369 nan 8.240 nan 0.000 0.441 432 L N 4.202 125.426 121.223 0.002 0.000 2.381 432 L HA 0.797 5.137 4.340 -0.000 0.000 0.268 432 L C -0.430 176.582 176.870 0.237 0.000 0.997 432 L CA -1.034 53.838 54.840 0.052 0.000 0.818 432 L CB 1.841 43.855 42.059 -0.074 0.000 1.310 432 L HN 0.598 nan 8.230 nan 0.000 0.416 433 M N 2.515 122.268 119.600 0.255 0.000 2.520 433 M HA 0.516 4.996 4.480 -0.000 0.000 0.280 433 M C -1.749 174.785 176.300 0.390 0.000 1.232 433 M CA -0.785 54.763 55.300 0.413 0.000 0.892 433 M CB 2.706 35.417 32.600 0.184 0.000 1.728 433 M HN 0.309 nan 8.290 nan 0.000 0.475 434 L N 3.172 124.657 121.223 0.437 0.000 2.277 434 L HA 0.579 4.918 4.340 -0.000 0.000 0.284 434 L C -1.316 175.760 176.870 0.343 0.000 1.028 434 L CA -0.443 54.610 54.840 0.355 0.000 0.835 434 L CB 1.014 43.245 42.059 0.287 0.000 1.215 434 L HN 0.756 nan 8.230 nan 0.000 0.425 435 L N 3.844 125.214 121.223 0.244 0.000 2.455 435 L HA 0.187 4.527 4.340 -0.000 0.000 0.272 435 L C 0.078 177.131 176.870 0.306 0.000 1.174 435 L CA -0.198 54.749 54.840 0.178 0.000 0.869 435 L CB 0.386 42.430 42.059 -0.025 0.000 1.130 435 L HN 0.617 nan 8.230 nan 0.000 0.474 436 D N 2.748 123.393 120.400 0.409 0.000 2.316 436 D HA 0.056 4.696 4.640 -0.000 0.000 0.245 436 D C 0.629 176.898 176.300 -0.052 0.000 1.171 436 D CA -0.066 53.858 54.000 -0.127 0.000 0.856 436 D CB 1.082 41.679 40.800 -0.338 0.000 1.090 436 D HN 0.438 nan 8.370 nan 0.000 0.476 437 Q N 2.619 122.353 119.800 -0.110 0.000 2.515 437 Q HA -0.037 4.303 4.340 -0.000 0.000 0.214 437 Q C 0.420 176.357 176.000 -0.106 0.000 0.971 437 Q CA 0.362 56.112 55.803 -0.087 0.000 0.952 437 Q CB 0.104 28.821 28.738 -0.036 0.000 0.999 437 Q HN 0.435 nan 8.270 nan 0.000 0.524 438 N N 0.423 119.036 118.700 -0.144 0.000 2.250 438 N HA 0.025 4.765 4.740 -0.000 0.000 0.190 438 N C -0.313 175.113 175.510 -0.141 0.000 1.116 438 N CA -0.018 52.949 53.050 -0.138 0.000 0.881 438 N CB 0.375 38.763 38.487 -0.166 0.000 1.006 438 N HN 0.201 nan 8.380 nan 0.000 0.491 439 N N -1.688 116.918 118.700 -0.156 0.000 2.735 439 N HA -0.310 4.430 4.740 -0.000 0.000 0.248 439 N C 0.855 176.174 175.510 -0.318 0.000 1.083 439 N CA 0.526 53.459 53.050 -0.194 0.000 0.703 439 N CB -0.489 37.969 38.487 -0.049 0.000 1.005 439 N HN 0.364 nan 8.380 nan 0.000 0.550 440 R N -0.365 119.929 120.500 -0.342 0.000 2.084 440 R HA 0.385 4.725 4.340 -0.000 0.000 0.209 440 R C 1.201 177.314 176.300 -0.312 0.000 1.173 440 R CA 1.553 57.494 56.100 -0.265 0.000 1.053 440 R CB -0.614 29.574 30.300 -0.186 0.000 0.948 440 R HN 0.534 nan 8.270 nan 0.000 0.460 441 E N 2.610 122.621 120.200 -0.315 0.000 2.437 441 E HA 0.481 4.831 4.350 -0.000 0.000 0.238 441 E C -1.131 175.403 176.600 -0.111 0.000 0.969 441 E CA -0.800 55.480 56.400 -0.200 0.000 0.759 441 E CB -0.185 29.466 29.700 -0.082 0.000 1.283 441 E HN 0.611 nan 8.360 nan 0.000 0.416 442 H N 0.051 119.143 119.070 0.037 0.000 2.690 442 H HA 0.329 4.885 4.556 -0.000 0.000 0.365 442 H C 0.246 175.641 175.328 0.111 0.000 1.142 442 H CA -0.588 55.526 56.048 0.109 0.000 1.417 442 H CB 1.671 31.476 29.762 0.071 0.000 1.446 442 H HN 0.326 nan 8.280 nan 0.000 0.599 443 V N 5.096 125.167 119.914 0.261 0.000 2.385 443 V HA 0.198 4.318 4.120 -0.000 0.000 0.269 443 V C 0.617 176.707 176.094 -0.006 0.000 1.043 443 V CA -0.151 62.134 62.300 -0.025 0.000 0.906 443 V CB 0.430 32.067 31.823 -0.310 0.000 0.995 443 V HN 0.541 nan 8.190 nan 0.000 0.467 444 I N 3.888 124.457 120.570 -0.002 0.000 2.934 444 I HA 0.782 4.951 4.170 -0.000 0.000 0.306 444 I C -1.450 174.728 176.117 0.101 0.000 1.110 444 I CA -0.287 61.079 61.300 0.110 0.000 1.019 444 I CB 2.510 40.577 38.000 0.112 0.000 1.227 444 I HN 0.656 nan 8.210 nan 0.000 0.434 445 D N 3.781 124.307 120.400 0.210 0.000 2.671 445 D HA 0.815 5.455 4.640 -0.000 0.000 0.273 445 D C -1.889 174.492 176.300 0.134 0.000 1.264 445 D CA -0.081 54.031 54.000 0.186 0.000 0.788 445 D CB 2.428 43.407 40.800 0.298 0.000 1.324 445 D HN 0.884 nan 8.370 nan 0.000 0.424 446 A N 0.286 123.160 122.820 0.090 0.000 2.612 446 A HA 0.787 5.106 4.320 -0.000 0.000 0.293 446 A C -1.773 175.839 177.584 0.045 0.000 1.075 446 A CA -0.682 51.332 52.037 -0.039 0.000 0.680 446 A CB 1.014 19.969 19.000 -0.075 0.000 1.279 446 A HN 0.727 nan 8.150 nan 0.000 0.411 447 F N -1.190 118.748 119.950 -0.020 0.000 2.711 447 F HA 0.861 5.388 4.527 -0.000 0.000 0.313 447 F C -0.786 174.965 175.800 -0.083 0.000 1.141 447 F CA -1.166 56.815 58.000 -0.031 0.000 0.941 447 F CB 1.273 40.274 39.000 0.001 0.000 1.349 447 F HN 0.562 nan 8.300 nan 0.000 0.464 448 R N 1.296 121.979 120.500 0.306 0.000 2.437 448 R HA 0.510 4.850 4.340 -0.000 0.000 0.310 448 R C -2.824 173.507 176.300 0.052 0.000 0.955 448 R CA -1.776 54.386 56.100 0.104 0.000 0.851 448 R CB 1.749 32.043 30.300 -0.010 0.000 1.161 448 R HN 0.382 nan 8.270 nan 0.000 0.446 449 P HA -0.082 nan 4.420 nan 0.000 0.263 449 P C -0.756 176.204 177.300 -0.567 0.000 1.195 449 P CA 0.041 62.636 63.100 -0.842 0.000 0.762 449 P CB 0.424 31.445 31.700 -1.131 0.000 0.799 450 D N 3.399 123.550 120.400 -0.414 0.000 2.383 450 D HA -0.024 4.616 4.640 -0.000 0.000 0.245 450 D C 1.054 177.360 176.300 0.009 0.000 1.263 450 D CA 0.011 53.958 54.000 -0.088 0.000 0.936 450 D CB 0.158 40.989 40.800 0.051 0.000 1.053 450 D HN -0.025 nan 8.370 nan 0.000 0.507 451 V N 3.256 123.160 119.914 -0.017 0.000 2.736 451 V HA -0.305 3.814 4.120 -0.000 0.000 0.262 451 V C 2.394 178.577 176.094 0.148 0.000 1.114 451 V CA 2.369 64.715 62.300 0.077 0.000 1.133 451 V CB -1.207 30.639 31.823 0.039 0.000 0.703 451 V HN 0.821 nan 8.190 nan 0.000 0.495 452 T N -4.173 110.458 114.554 0.128 0.000 3.051 452 T HA 0.045 4.395 4.350 -0.000 0.000 0.255 452 T C 1.156 175.948 174.700 0.153 0.000 1.085 452 T CA 0.748 62.921 62.100 0.122 0.000 1.109 452 T CB 0.053 68.970 68.868 0.082 0.000 0.921 452 T HN 0.363 nan 8.240 nan 0.000 0.488 453 S N 1.724 117.555 115.700 0.219 0.000 2.573 453 S HA 0.211 4.681 4.470 -0.000 0.000 0.277 453 S C 1.609 176.326 174.600 0.196 0.000 1.346 453 S CA 0.042 58.373 58.200 0.220 0.000 1.034 453 S CB 0.695 64.092 63.200 0.327 0.000 0.879 453 S HN 0.610 nan 8.310 nan 0.000 0.528 454 S N 2.726 118.477 115.700 0.085 0.000 2.522 454 S HA -0.011 4.459 4.470 -0.000 0.000 0.227 454 S C 1.711 176.282 174.600 -0.047 0.000 0.986 454 S CA 0.786 59.005 58.200 0.031 0.000 0.929 454 S CB -0.307 62.889 63.200 -0.007 0.000 0.769 454 S HN 0.575 nan 8.310 nan 0.000 0.529 455 S N 1.150 116.758 115.700 -0.153 0.000 2.419 455 S HA 0.121 4.591 4.470 -0.000 0.000 0.233 455 S C 0.373 174.552 174.600 -0.701 0.000 1.016 455 S CA 0.921 58.806 58.200 -0.526 0.000 0.974 455 S CB -0.376 62.303 63.200 -0.869 0.000 0.786 455 S HN 0.737 nan 8.310 nan 0.000 0.492 456 F N 0.988 121.061 119.950 0.205 0.000 2.735 456 F HA 0.397 4.924 4.527 -0.000 0.000 0.304 456 F C 0.569 176.618 175.800 0.416 0.000 1.119 456 F CA -0.645 57.565 58.000 0.349 0.000 1.280 456 F CB 0.134 39.372 39.000 0.397 0.000 0.994 456 F HN -0.075 nan 8.300 nan 0.000 0.520 457 Q N 0.917 120.903 119.800 0.309 0.000 2.221 457 Q HA 0.268 4.608 4.340 -0.000 0.000 0.242 457 Q C 0.292 176.253 176.000 -0.066 0.000 0.940 457 Q CA -0.800 55.135 55.803 0.219 0.000 0.896 457 Q CB 1.285 30.070 28.738 0.079 0.000 1.226 457 Q HN 0.291 nan 8.270 nan 0.000 0.463 458 R N 2.113 122.339 120.500 -0.456 0.000 2.486 458 R HA 0.025 4.365 4.340 -0.000 0.000 0.303 458 R C -2.078 173.780 176.300 -0.736 0.000 0.958 458 R CA -0.833 54.393 56.100 -1.457 0.000 1.077 458 R CB -0.163 29.258 30.300 -1.465 0.000 0.921 458 R HN 0.244 nan 8.270 nan 0.000 0.406 459 P HA -0.099 nan 4.420 nan 0.000 0.264 459 P C -0.219 176.921 177.300 -0.266 0.000 1.183 459 P CA -0.014 62.885 63.100 -0.335 0.000 0.763 459 P CB 0.914 32.464 31.700 -0.251 0.000 0.807 460 V N 2.299 122.099 119.914 -0.190 0.000 3.212 460 V HA 0.079 4.199 4.120 -0.000 0.000 0.244 460 V C 0.894 176.917 176.094 -0.120 0.000 1.151 460 V CA 1.034 63.247 62.300 -0.145 0.000 1.119 460 V CB -0.431 31.320 31.823 -0.119 0.000 0.838 460 V HN 0.503 nan 8.190 nan 0.000 0.470 461 N N 0.243 118.869 118.700 -0.123 0.000 2.725 461 N HA 0.175 4.915 4.740 -0.000 0.000 0.312 461 N C 0.353 175.787 175.510 -0.127 0.000 1.295 461 N CA -0.160 52.823 53.050 -0.112 0.000 0.914 461 N CB 1.077 39.501 38.487 -0.104 0.000 1.177 461 N HN 0.044 nan 8.380 nan 0.000 0.601 462 D N -0.350 119.972 120.400 -0.130 0.000 2.224 462 D HA 0.047 4.687 4.640 -0.000 0.000 0.205 462 D C -0.379 175.811 176.300 -0.182 0.000 0.965 462 D CA 1.256 55.166 54.000 -0.151 0.000 0.852 462 D CB 0.378 41.081 40.800 -0.161 0.000 0.947 462 D HN 0.277 nan 8.370 nan 0.000 0.494 463 M N 0.298 119.792 119.600 -0.176 0.000 2.322 463 M HA 0.276 4.756 4.480 -0.000 0.000 0.286 463 M C -0.850 175.357 176.300 -0.156 0.000 1.111 463 M CA -0.922 54.267 55.300 -0.185 0.000 0.941 463 M CB 2.237 34.723 32.600 -0.189 0.000 1.671 463 M HN -0.233 nan 8.290 nan 0.000 0.470 464 N N 1.627 120.222 118.700 -0.174 0.000 2.322 464 N HA 0.412 5.152 4.740 -0.000 0.000 0.270 464 N C -0.352 175.065 175.510 -0.154 0.000 1.286 464 N CA -0.275 52.677 53.050 -0.164 0.000 0.948 464 N CB 0.749 39.122 38.487 -0.190 0.000 1.164 464 N HN 0.531 nan 8.380 nan 0.000 0.551 465 I N 1.206 121.688 120.570 -0.148 0.000 2.598 465 I HA 0.004 4.174 4.170 -0.000 0.000 0.284 465 I C 0.937 176.961 176.117 -0.155 0.000 1.140 465 I CA -0.324 60.898 61.300 -0.129 0.000 1.420 465 I CB -0.672 37.264 38.000 -0.107 0.000 1.387 465 I HN 0.399 nan 8.210 nan 0.000 0.553 466 A N 6.349 129.098 122.820 -0.119 0.000 2.407 466 A HA 0.504 4.824 4.320 -0.000 0.000 0.248 466 A C 0.368 177.964 177.584 0.020 0.000 1.082 466 A CA -0.212 51.785 52.037 -0.067 0.000 0.785 466 A CB 0.289 19.247 19.000 -0.070 0.000 1.020 466 A HN 0.842 nan 8.150 nan 0.000 0.489 467 S N 0.672 116.488 115.700 0.193 0.000 2.546 467 S HA 0.929 5.399 4.470 -0.000 0.000 0.274 467 S C -0.020 174.788 174.600 0.347 0.000 1.121 467 S CA 0.008 58.379 58.200 0.284 0.000 0.887 467 S CB 1.734 64.987 63.200 0.089 0.000 1.094 467 S HN 2.236 nan 8.310 nan 0.000 0.474 468 G N -0.187 108.702 108.800 0.149 0.000 2.586 468 G HA2 0.341 4.301 3.960 -0.000 0.000 0.105 468 G HA3 0.341 4.301 3.960 -0.000 0.000 0.105 468 G C -1.564 173.160 174.900 -0.292 0.000 1.129 468 G CA 0.074 45.081 45.100 -0.156 0.000 1.127 468 G HN 1.120 nan 8.290 nan 0.000 0.532 469 C N 3.156 122.180 119.300 -0.460 0.000 2.357 469 C HA 0.469 4.929 4.460 -0.000 0.000 0.300 469 C C -0.758 174.049 174.990 -0.305 0.000 1.074 469 C CA -0.770 58.126 59.018 -0.204 0.000 1.566 469 C CB 1.005 28.818 27.740 0.122 0.000 1.791 469 C HN 0.547 nan 8.230 nan 0.000 0.415 470 P HA -0.108 nan 4.420 nan 0.000 0.221 470 P C 0.418 177.765 177.300 0.078 0.000 1.145 470 P CA 1.356 64.425 63.100 -0.052 0.000 0.795 470 P CB 0.394 32.138 31.700 0.074 0.000 0.775 471 L N -1.955 119.350 121.223 0.137 0.000 3.209 471 L HA 0.278 4.617 4.340 -0.000 0.000 0.279 471 L C 1.535 178.583 176.870 0.297 0.000 1.301 471 L CA -0.605 54.449 54.840 0.357 0.000 1.004 471 L CB -0.384 41.846 42.059 0.285 0.000 1.402 471 L HN -0.226 nan 8.230 nan 0.000 0.577 472 F N 1.101 121.081 119.950 0.050 0.000 2.091 472 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 472 F C 0.920 176.682 175.800 -0.065 0.000 1.103 472 F CA 0.789 58.786 58.000 -0.006 0.000 1.228 472 F CB 0.216 39.207 39.000 -0.015 0.000 0.984 472 F HN 0.323 nan 8.300 nan 0.000 0.477 473 C N 0.443 119.667 119.300 -0.125 0.000 3.006 473 C HA 0.460 4.920 4.460 -0.000 0.000 0.359 473 C C -2.822 171.926 174.990 -0.404 0.000 1.103 473 C CA -1.710 57.095 59.018 -0.356 0.000 1.286 473 C CB 1.019 28.548 27.740 -0.352 0.000 1.694 473 C HN 0.058 nan 8.230 nan 0.000 0.511 474 P HA 0.100 nan 4.420 nan 0.000 0.267 474 P C 0.688 177.895 177.300 -0.156 0.000 1.205 474 P CA 0.190 63.024 63.100 -0.443 0.000 0.765 474 P CB 0.790 32.295 31.700 -0.325 0.000 0.828 475 V N 2.846 122.748 119.914 -0.020 0.000 2.490 475 V HA -0.228 3.891 4.120 -0.000 0.000 0.250 475 V C 2.170 178.283 176.094 0.032 0.000 1.061 475 V CA 2.630 64.955 62.300 0.041 0.000 1.064 475 V CB -1.215 30.659 31.823 0.085 0.000 0.670 475 V HN 0.671 nan 8.190 nan 0.000 0.461 476 S N -0.019 115.691 115.700 0.017 0.000 2.447 476 S HA -0.211 4.259 4.470 -0.000 0.000 0.233 476 S C 1.827 176.434 174.600 0.010 0.000 1.006 476 S CA 1.212 59.425 58.200 0.021 0.000 0.957 476 S CB -0.500 62.711 63.200 0.018 0.000 0.773 476 S HN 0.613 nan 8.310 nan 0.000 0.507 477 K N 1.204 121.586 120.400 -0.030 0.000 2.643 477 K HA 0.087 4.407 4.320 -0.000 0.000 0.193 477 K C 1.129 177.725 176.600 -0.006 0.000 1.027 477 K CA 0.946 57.207 56.287 -0.044 0.000 1.033 477 K CB -0.323 32.085 32.500 -0.153 0.000 0.827 477 K HN 0.794 nan 8.250 nan 0.000 0.500 478 M N -3.687 115.933 119.600 0.033 0.000 2.096 478 M HA 0.196 4.675 4.480 -0.000 0.000 0.422 478 M C 0.089 176.461 176.300 0.120 0.000 0.886 478 M CA -0.308 55.041 55.300 0.081 0.000 1.103 478 M CB 0.509 33.142 32.600 0.055 0.000 2.239 478 M HN -0.181 nan 8.290 nan 0.000 0.758 479 E N 2.012 122.270 120.200 0.097 0.000 2.403 479 E HA 0.491 4.841 4.350 -0.000 0.000 0.187 479 E C 0.331 176.972 176.600 0.069 0.000 1.073 479 E CA 0.241 56.697 56.400 0.093 0.000 0.888 479 E CB 0.654 30.397 29.700 0.071 0.000 1.035 479 E HN 0.614 nan 8.360 nan 0.000 0.471 480 A N 0.335 123.195 122.820 0.066 0.000 2.973 480 A HA 0.455 4.774 4.320 -0.000 0.000 0.267 480 A C -0.570 177.045 177.584 0.051 0.000 1.210 480 A CA -0.652 51.415 52.037 0.050 0.000 0.749 480 A CB 0.868 19.892 19.000 0.040 0.000 1.373 480 A HN 0.005 nan 8.150 nan 0.000 0.585 481 K N 1.047 121.470 120.400 0.038 0.000 2.338 481 K HA 0.258 4.578 4.320 -0.000 0.000 0.290 481 K C -0.320 176.302 176.600 0.037 0.000 1.069 481 K CA 0.323 56.628 56.287 0.031 0.000 0.941 481 K CB -0.334 32.177 32.500 0.018 0.000 1.023 481 K HN 0.805 nan 8.250 nan 0.000 0.477 482 N N 0.247 118.972 118.700 0.041 0.000 3.157 482 N HA 0.195 4.935 4.740 -0.000 0.000 0.291 482 N C -0.402 175.101 175.510 -0.012 0.000 1.515 482 N CA -0.952 52.129 53.050 0.051 0.000 0.807 482 N CB 1.448 40.033 38.487 0.164 0.000 1.672 482 N HN 0.262 nan 8.380 nan 0.000 0.592 483 S N -1.972 113.665 115.700 -0.105 0.000 2.603 483 S HA 0.173 4.643 4.470 -0.000 0.000 0.232 483 S C 0.315 174.763 174.600 -0.254 0.000 1.016 483 S CA -0.518 57.565 58.200 -0.195 0.000 0.976 483 S CB -0.617 62.425 63.200 -0.262 0.000 0.921 483 S HN 0.585 nan 8.310 nan 0.000 0.516 484 Y N 1.640 121.913 120.300 -0.044 0.000 2.314 484 Y HA 0.312 4.862 4.550 -0.000 0.000 0.294 484 Y C 0.963 176.792 175.900 -0.117 0.000 1.119 484 Y CA 0.059 58.127 58.100 -0.053 0.000 1.179 484 Y CB 0.012 38.426 38.460 -0.076 0.000 1.025 484 Y HN 0.126 nan 8.280 nan 0.000 0.541 485 V N 2.453 122.357 119.914 -0.018 0.000 2.348 485 V HA 0.369 4.489 4.120 -0.000 0.000 0.270 485 V C -0.167 175.895 176.094 -0.053 0.000 1.037 485 V CA -0.619 61.591 62.300 -0.150 0.000 0.872 485 V CB 0.844 32.550 31.823 -0.195 0.000 1.002 485 V HN 0.133 nan 8.190 nan 0.000 0.464 486 R N 2.969 123.450 120.500 -0.031 0.000 2.651 486 R HA 0.420 4.760 4.340 -0.000 0.000 0.278 486 R C -0.749 175.560 176.300 0.016 0.000 1.010 486 R CA -0.546 55.559 56.100 0.009 0.000 0.896 486 R CB 1.473 31.792 30.300 0.033 0.000 1.211 486 R HN 0.741 nan 8.270 nan 0.000 0.456 487 D N 1.993 122.405 120.400 0.020 0.000 2.837 487 D HA -0.208 4.432 4.640 -0.000 0.000 0.230 487 D C -0.560 175.745 176.300 0.009 0.000 1.152 487 D CA 1.761 55.773 54.000 0.020 0.000 0.736 487 D CB -0.813 40.006 40.800 0.032 0.000 1.084 487 D HN 0.870 nan 8.370 nan 0.000 0.429 488 D N -2.161 118.249 120.400 0.018 0.000 2.708 488 D HA -0.201 4.439 4.640 -0.000 0.000 0.236 488 D C -0.556 175.758 176.300 0.024 0.000 1.146 488 D CA 1.519 55.550 54.000 0.052 0.000 0.662 488 D CB -0.916 39.920 40.800 0.059 0.000 1.059 488 D HN 0.748 nan 8.370 nan 0.000 0.428 489 A N -0.371 122.399 122.820 -0.084 0.000 2.609 489 A HA 0.796 5.116 4.320 -0.000 0.000 0.291 489 A C -0.472 176.901 177.584 -0.351 0.000 1.096 489 A CA -0.451 51.457 52.037 -0.216 0.000 0.684 489 A CB 1.347 20.179 19.000 -0.279 0.000 1.282 489 A HN 0.695 nan 8.150 nan 0.000 0.412 490 I N -2.513 117.771 120.570 -0.477 0.000 2.865 490 I HA 0.887 5.057 4.170 -0.000 0.000 0.302 490 I C -1.713 174.126 176.117 -0.463 0.000 1.140 490 I CA -0.962 60.119 61.300 -0.365 0.000 1.021 490 I CB 2.164 39.934 38.000 -0.384 0.000 1.233 490 I HN 0.411 nan 8.210 nan 0.000 0.427 491 F N 4.613 124.504 119.950 -0.099 0.000 2.482 491 F HA 0.619 5.146 4.527 -0.000 0.000 0.331 491 F C -0.205 175.583 175.800 -0.020 0.000 1.115 491 F CA -0.817 57.136 58.000 -0.077 0.000 0.955 491 F CB 1.825 40.788 39.000 -0.061 0.000 1.136 491 F HN 0.173 nan 8.300 nan 0.000 0.452 492 I N 3.144 123.811 120.570 0.163 0.000 2.378 492 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 492 I C -0.398 175.835 176.117 0.193 0.000 0.992 492 I CA -0.819 60.599 61.300 0.197 0.000 1.154 492 I CB 1.782 39.942 38.000 0.268 0.000 1.315 492 I HN 0.590 nan 8.210 nan 0.000 0.448 493 K N 4.696 125.175 120.400 0.133 0.000 2.270 493 K HA 0.835 5.154 4.320 -0.000 0.000 0.255 493 K C -1.213 175.433 176.600 0.076 0.000 0.936 493 K CA -0.498 55.828 56.287 0.064 0.000 0.809 493 K CB 2.287 34.782 32.500 -0.007 0.000 1.131 493 K HN 0.757 nan 8.250 nan 0.000 0.427 494 A N 4.855 127.708 122.820 0.055 0.000 2.371 494 A HA 0.652 4.972 4.320 -0.000 0.000 0.311 494 A C -1.040 176.561 177.584 0.029 0.000 1.068 494 A CA -0.818 51.260 52.037 0.068 0.000 0.744 494 A CB 0.647 19.746 19.000 0.165 0.000 1.239 494 A HN 0.722 nan 8.150 nan 0.000 0.435 495 I N 3.069 123.657 120.570 0.030 0.000 2.493 495 I HA 0.230 4.400 4.170 -0.000 0.000 0.279 495 I C -0.782 175.348 176.117 0.022 0.000 1.045 495 I CA -0.720 60.600 61.300 0.033 0.000 1.106 495 I CB 1.844 39.844 38.000 0.001 0.000 1.216 495 I HN 0.293 nan 8.210 nan 0.000 0.459 496 V N 5.234 125.215 119.914 0.111 0.000 2.408 496 V HA 0.054 4.173 4.120 -0.000 0.000 0.267 496 V C 0.570 176.689 176.094 0.042 0.000 1.047 496 V CA -0.262 62.088 62.300 0.084 0.000 0.937 496 V CB 1.071 33.047 31.823 0.255 0.000 0.999 496 V HN 0.691 nan 8.190 nan 0.000 0.472 497 D N 4.556 124.932 120.400 -0.040 0.000 2.455 497 D HA 0.037 4.677 4.640 -0.000 0.000 0.241 497 D C 0.492 176.775 176.300 -0.028 0.000 1.138 497 D CA -0.006 53.969 54.000 -0.041 0.000 0.877 497 D CB 1.163 41.913 40.800 -0.084 0.000 1.187 497 D HN 0.496 nan 8.370 nan 0.000 0.451 498 L N 3.170 124.395 121.223 0.004 0.000 2.741 498 L HA 0.103 4.443 4.340 -0.000 0.000 0.237 498 L C 0.819 177.689 176.870 -0.001 0.000 1.178 498 L CA -0.259 54.595 54.840 0.023 0.000 0.973 498 L CB 0.127 42.225 42.059 0.065 0.000 1.255 498 L HN 0.252 nan 8.230 nan 0.000 0.498 499 T N 0.674 115.209 114.554 -0.032 0.000 2.888 499 T HA 0.300 4.649 4.350 -0.000 0.000 0.301 499 T C 1.263 175.936 174.700 -0.045 0.000 1.001 499 T CA 1.062 63.142 62.100 -0.035 0.000 1.147 499 T CB 1.176 70.016 68.868 -0.048 0.000 0.931 499 T HN 0.617 nan 8.240 nan 0.000 0.541 500 G N 2.242 111.026 108.800 -0.027 0.000 2.217 500 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.246 500 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.246 500 G C 0.074 174.971 174.900 -0.006 0.000 0.990 500 G CA -0.063 45.021 45.100 -0.027 0.000 0.627 500 G HN 0.622 nan 8.290 nan 0.000 0.522 501 L N 0.000 121.230 121.223 0.012 0.000 2.949 501 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 501 L CA 0.000 54.866 54.840 0.044 0.000 0.813 501 L CB 0.000 42.112 42.059 0.089 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502