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 3hcg_1_C DATA FIRST_RESID 378 DATA SEQUENCE YKKPSDAELK RTLTEEQYQV TQNSATEYAF SHEYDHLFKP GIYVDVVSGE DATA SEQUENCE PLFSSADKYD SGCGWPSFTR PIDAKSVTEH DDFSYNXRRT EVRSHAADSH DATA SEQUENCE LGHVFPDGPR DKGGLRYCIN GASLKFIPLE QXDAAGYGAL KSKV 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 378 Y HA 0.000 nan 4.550 nan 0.000 0.201 378 Y C 0.000 175.883 175.900 -0.028 0.000 1.272 378 Y CA 0.000 58.085 58.100 -0.024 0.000 1.940 378 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 379 K N 5.813 125.740 120.400 -0.788 0.000 2.316 379 K HA 0.322 4.643 4.320 0.002 0.000 0.267 379 K C -0.877 175.153 176.600 -0.950 0.000 1.025 379 K CA -1.046 54.856 56.287 -0.642 0.000 0.896 379 K CB 1.874 34.186 32.500 -0.314 0.000 1.124 379 K HN 0.579 nan 8.250 nan 0.000 0.451 380 K N 3.899 123.917 120.400 -0.637 0.000 2.350 380 K HA 0.150 4.471 4.320 0.002 0.000 0.279 380 K C -2.190 174.318 176.600 -0.152 0.000 1.027 380 K CA -1.219 54.896 56.287 -0.286 0.000 0.969 380 K CB 0.346 32.861 32.500 0.024 0.000 0.954 380 K HN 0.174 nan 8.250 nan 0.000 0.474 381 P HA -0.049 nan 4.420 nan 0.000 0.268 381 P C -0.870 176.430 177.300 -0.000 0.000 1.208 381 P CA -0.304 62.781 63.100 -0.024 0.000 0.777 381 P CB 0.675 32.389 31.700 0.025 0.000 0.875 382 S N 0.118 115.820 115.700 0.003 0.000 2.576 382 S HA -0.033 4.439 4.470 0.002 0.000 0.272 382 S C 1.087 175.721 174.600 0.057 0.000 1.352 382 S CA -0.057 58.154 58.200 0.018 0.000 1.021 382 S CB 0.352 63.560 63.200 0.012 0.000 0.887 382 S HN 0.517 nan 8.310 nan 0.000 0.542 383 D N 1.850 122.293 120.400 0.072 0.000 2.149 383 D HA -0.119 4.522 4.640 0.002 0.000 0.198 383 D C 2.046 178.426 176.300 0.133 0.000 0.990 383 D CA 1.839 55.924 54.000 0.142 0.000 0.839 383 D CB -0.564 40.316 40.800 0.135 0.000 0.948 383 D HN 0.715 nan 8.370 nan 0.000 0.460 384 A N 0.408 123.267 122.820 0.065 0.000 1.883 384 A HA -0.218 4.103 4.320 0.002 0.000 0.217 384 A C 2.119 179.723 177.584 0.034 0.000 1.186 384 A CA 1.816 53.872 52.037 0.032 0.000 0.624 384 A CB -0.687 18.322 19.000 0.016 0.000 0.822 384 A HN 0.356 nan 8.150 nan 0.000 0.444 385 E N -0.116 120.110 120.200 0.044 0.000 2.051 385 E HA -0.164 4.188 4.350 0.002 0.000 0.192 385 E C 1.964 178.608 176.600 0.073 0.000 0.991 385 E CA 1.271 57.698 56.400 0.045 0.000 0.799 385 E CB -0.349 29.373 29.700 0.037 0.000 0.748 385 E HN 0.628 nan 8.360 nan 0.000 0.449 386 L N 0.901 122.197 121.223 0.122 0.000 2.131 386 L HA -0.191 4.150 4.340 0.002 0.000 0.210 386 L C 2.309 179.303 176.870 0.207 0.000 1.092 386 L CA 1.174 56.132 54.840 0.197 0.000 0.759 386 L CB -0.330 41.888 42.059 0.265 0.000 0.903 386 L HN 0.048 nan 8.230 nan 0.000 0.435 387 K N -0.013 120.439 120.400 0.086 0.000 2.209 387 K HA -0.131 4.190 4.320 0.002 0.000 0.204 387 K C 1.987 178.548 176.600 -0.066 0.000 1.048 387 K CA 1.102 57.300 56.287 -0.149 0.000 0.940 387 K CB -0.011 32.349 32.500 -0.235 0.000 0.729 387 K HN 0.280 nan 8.250 nan 0.000 0.451 388 R N -0.442 120.055 120.500 -0.005 0.000 2.312 388 R HA 0.023 4.365 4.340 0.002 0.000 0.205 388 R C 1.679 177.995 176.300 0.026 0.000 0.904 388 R CA 1.047 57.148 56.100 0.002 0.000 1.052 388 R CB 0.539 30.841 30.300 0.003 0.000 1.014 388 R HN 0.258 nan 8.270 nan 0.000 0.503 389 T N -2.871 111.714 114.554 0.052 0.000 2.987 389 T HA 0.285 4.636 4.350 0.002 0.000 0.248 389 T C 0.701 175.450 174.700 0.082 0.000 0.997 389 T CA -0.218 61.920 62.100 0.064 0.000 1.013 389 T CB 0.269 69.178 68.868 0.068 0.000 1.077 389 T HN -0.104 nan 8.240 nan 0.000 0.483 390 L N 3.429 124.720 121.223 0.113 0.000 2.375 390 L HA 0.479 4.820 4.340 0.002 0.000 0.271 390 L C 1.074 178.010 176.870 0.109 0.000 1.107 390 L CA -1.013 53.908 54.840 0.135 0.000 0.806 390 L CB 1.285 43.471 42.059 0.212 0.000 1.146 390 L HN 0.332 nan 8.230 nan 0.000 0.447 391 T N -2.274 112.340 114.554 0.100 0.000 2.748 391 T HA -0.008 4.344 4.350 0.002 0.000 0.304 391 T C 0.946 175.703 174.700 0.096 0.000 1.041 391 T CA -0.345 61.801 62.100 0.076 0.000 1.033 391 T CB 1.097 70.004 68.868 0.066 0.000 0.995 391 T HN 0.704 nan 8.240 nan 0.000 0.536 392 E N 0.861 121.097 120.200 0.060 0.000 2.070 392 E HA -0.253 4.098 4.350 0.002 0.000 0.197 392 E C 2.055 178.720 176.600 0.107 0.000 1.004 392 E CA 2.345 58.783 56.400 0.063 0.000 0.805 392 E CB -0.386 29.329 29.700 0.026 0.000 0.744 392 E HN 0.917 nan 8.360 nan 0.000 0.451 393 E N -0.121 120.127 120.200 0.081 0.000 2.107 393 E HA -0.220 4.132 4.350 0.002 0.000 0.191 393 E C 2.286 178.950 176.600 0.106 0.000 0.982 393 E CA 0.869 57.314 56.400 0.076 0.000 0.809 393 E CB -0.407 29.326 29.700 0.054 0.000 0.756 393 E HN 0.358 nan 8.360 nan 0.000 0.459 394 Q N 0.087 119.959 119.800 0.120 0.000 2.061 394 Q HA -0.222 4.119 4.340 0.002 0.000 0.204 394 Q C 1.933 178.007 176.000 0.124 0.000 0.984 394 Q CA 2.055 57.929 55.803 0.119 0.000 0.846 394 Q CB -0.346 28.467 28.738 0.125 0.000 0.902 394 Q HN 0.424 nan 8.270 nan 0.000 0.421 395 Y N 1.008 121.334 120.300 0.044 0.000 2.133 395 Y HA -0.261 4.291 4.550 0.002 0.000 0.287 395 Y C 2.381 178.302 175.900 0.035 0.000 1.134 395 Y CA 1.414 59.536 58.100 0.038 0.000 1.133 395 Y CB 0.143 38.620 38.460 0.029 0.000 0.987 395 Y HN 0.060 nan 8.280 nan 0.000 0.502 396 Q N -0.273 119.674 119.800 0.244 0.000 2.084 396 Q HA -0.162 4.180 4.340 0.002 0.000 0.202 396 Q C 2.490 178.515 176.000 0.042 0.000 0.978 396 Q CA 1.708 57.600 55.803 0.148 0.000 0.844 396 Q CB -0.896 27.914 28.738 0.120 0.000 0.898 396 Q HN 0.458 nan 8.270 nan 0.000 0.426 397 V N 1.134 121.086 119.914 0.064 0.000 2.237 397 V HA -0.246 3.875 4.120 0.002 0.000 0.245 397 V C 2.616 178.774 176.094 0.107 0.000 1.046 397 V CA 2.396 64.763 62.300 0.111 0.000 1.007 397 V CB -1.170 30.726 31.823 0.121 0.000 0.638 397 V HN 0.574 nan 8.190 nan 0.000 0.445 398 T N -2.699 111.867 114.554 0.019 0.000 2.942 398 T HA -0.132 4.219 4.350 0.002 0.000 0.265 398 T C 1.691 176.336 174.700 -0.092 0.000 1.062 398 T CA 0.925 63.022 62.100 -0.005 0.000 1.139 398 T CB -0.085 68.768 68.868 -0.026 0.000 0.883 398 T HN 0.398 nan 8.240 nan 0.000 0.468 399 Q N 0.731 120.375 119.800 -0.260 0.000 2.394 399 Q HA 0.267 4.608 4.340 0.002 0.000 0.218 399 Q C 0.976 176.834 176.000 -0.236 0.000 0.907 399 Q CA 0.602 56.183 55.803 -0.371 0.000 0.919 399 Q CB 0.062 28.252 28.738 -0.913 0.000 1.051 399 Q HN 0.490 nan 8.270 nan 0.000 0.538 400 N N 0.111 118.706 118.700 -0.173 0.000 2.204 400 N HA 0.083 4.825 4.740 0.002 0.000 0.219 400 N C -0.503 174.928 175.510 -0.133 0.000 1.151 400 N CA 0.008 53.001 53.050 -0.095 0.000 0.867 400 N CB 0.978 39.462 38.487 -0.005 0.000 1.043 400 N HN -0.102 nan 8.380 nan 0.000 0.516 401 S N -0.436 115.141 115.700 -0.205 0.000 3.587 401 S HA -0.223 4.249 4.470 0.002 0.000 0.337 401 S C 0.609 174.985 174.600 -0.374 0.000 1.119 401 S CA 0.561 58.413 58.200 -0.580 0.000 0.976 401 S CB -1.755 61.049 63.200 -0.660 0.000 0.922 401 S HN 0.635 nan 8.310 nan 0.000 0.503 402 A N 0.677 123.436 122.820 -0.102 0.000 2.386 402 A HA 0.554 4.875 4.320 0.002 0.000 0.246 402 A C 0.686 178.322 177.584 0.087 0.000 1.089 402 A CA 0.348 52.385 52.037 -0.000 0.000 0.790 402 A CB 0.314 19.328 19.000 0.025 0.000 1.042 402 A HN 0.410 nan 8.150 nan 0.000 0.497 403 T N 1.638 116.253 114.554 0.102 0.000 2.812 403 T HA 0.440 4.791 4.350 0.002 0.000 0.282 403 T C -0.097 174.708 174.700 0.175 0.000 0.990 403 T CA -0.492 61.699 62.100 0.153 0.000 0.960 403 T CB 1.075 70.006 68.868 0.104 0.000 0.948 403 T HN 0.770 nan 8.240 nan 0.000 0.438 404 E N 2.444 122.796 120.200 0.254 0.000 2.374 404 E HA 0.180 4.531 4.350 0.002 0.000 0.260 404 E C -0.802 176.006 176.600 0.347 0.000 1.101 404 E CA -0.652 55.849 56.400 0.168 0.000 0.907 404 E CB 0.428 30.233 29.700 0.176 0.000 1.014 404 E HN 0.422 nan 8.360 nan 0.000 0.427 405 Y N 0.458 120.868 120.300 0.184 0.000 2.480 405 Y HA 0.161 4.712 4.550 0.002 0.000 0.338 405 Y C 0.955 176.766 175.900 -0.147 0.000 1.220 405 Y CA -0.517 57.653 58.100 0.117 0.000 1.430 405 Y CB 0.219 38.715 38.460 0.060 0.000 1.311 405 Y HN 0.657 nan 8.280 nan 0.000 0.575 406 A N 2.916 125.644 122.820 -0.152 0.000 2.584 406 A HA 0.180 4.501 4.320 0.002 0.000 0.239 406 A C 0.101 177.353 177.584 -0.553 0.000 1.043 406 A CA 0.014 51.427 52.037 -1.040 0.000 0.756 406 A CB -1.133 17.462 19.000 -0.676 0.000 0.963 406 A HN 0.814 nan 8.150 nan 0.000 0.511 407 F N 0.620 120.201 119.950 -0.615 0.000 2.914 407 F HA -0.304 4.224 4.527 0.002 0.000 0.304 407 F C 1.891 177.580 175.800 -0.185 0.000 0.712 407 F CA 1.186 58.989 58.000 -0.329 0.000 1.211 407 F CB -2.332 36.550 39.000 -0.196 0.000 1.515 407 F HN 0.737 nan 8.300 nan 0.000 0.350 408 S N -2.212 113.452 115.700 -0.060 0.000 2.496 408 S HA -0.009 4.462 4.470 0.002 0.000 0.224 408 S C 0.666 175.264 174.600 -0.004 0.000 0.996 408 S CA 0.670 58.883 58.200 0.023 0.000 0.927 408 S CB -0.014 63.233 63.200 0.077 0.000 0.774 408 S HN 0.573 nan 8.310 nan 0.000 0.524 409 H N 1.894 120.890 119.070 -0.122 0.000 2.472 409 H HA 0.257 4.814 4.556 0.002 0.000 0.338 409 H C 0.993 176.241 175.328 -0.134 0.000 1.133 409 H CA 0.213 56.178 56.048 -0.138 0.000 1.216 409 H CB 1.723 31.399 29.762 -0.144 0.000 1.497 409 H HN 0.482 nan 8.280 nan 0.000 0.500 410 E N 3.014 122.911 120.200 -0.506 0.000 2.209 410 E HA -0.218 4.133 4.350 0.002 0.000 0.196 410 E C 0.295 176.965 176.600 0.116 0.000 0.993 410 E CA 1.252 57.534 56.400 -0.196 0.000 0.819 410 E CB -0.140 29.395 29.700 -0.274 0.000 0.745 410 E HN 0.515 nan 8.360 nan 0.000 0.477 411 Y N 1.807 122.286 120.300 0.299 0.000 2.583 411 Y HA -0.005 4.546 4.550 0.002 0.000 0.293 411 Y C 1.413 177.246 175.900 -0.112 0.000 1.157 411 Y CA -0.079 58.101 58.100 0.133 0.000 1.315 411 Y CB -0.420 38.181 38.460 0.234 0.000 1.021 411 Y HN 0.033 nan 8.280 nan 0.000 0.536 412 D N -0.477 119.909 120.400 -0.023 0.000 2.103 412 D HA -0.191 4.451 4.640 0.002 0.000 0.190 412 D C 1.249 177.295 176.300 -0.423 0.000 0.997 412 D CA 1.751 55.553 54.000 -0.329 0.000 0.833 412 D CB -0.265 40.223 40.800 -0.519 0.000 0.961 412 D HN 0.431 nan 8.370 nan 0.000 0.447 413 H N -0.686 118.388 119.070 0.006 0.000 2.487 413 H HA 0.203 4.760 4.556 0.002 0.000 0.290 413 H C 0.202 175.541 175.328 0.017 0.000 1.081 413 H CA -0.584 55.510 56.048 0.077 0.000 1.116 413 H CB -0.002 29.850 29.762 0.149 0.000 1.560 413 H HN 0.060 nan 8.280 nan 0.000 0.548 414 L N 0.351 121.499 121.223 -0.125 0.000 2.410 414 L HA 0.109 4.450 4.340 0.002 0.000 0.273 414 L C -0.326 176.203 176.870 -0.568 0.000 1.152 414 L CA 0.529 55.248 54.840 -0.202 0.000 0.855 414 L CB -0.058 41.871 42.059 -0.217 0.000 1.129 414 L HN -0.020 nan 8.230 nan 0.000 0.463 415 F N 3.230 123.154 119.950 -0.043 0.000 2.817 415 F HA 0.351 4.880 4.527 0.002 0.000 0.319 415 F C 0.628 176.439 175.800 0.019 0.000 1.136 415 F CA -0.593 57.407 58.000 0.000 0.000 1.177 415 F CB 0.215 39.229 39.000 0.024 0.000 1.088 415 F HN 0.387 nan 8.300 nan 0.000 0.520 416 K N 2.844 123.261 120.400 0.029 0.000 2.295 416 K HA 0.205 4.526 4.320 0.002 0.000 0.270 416 K C -2.376 174.392 176.600 0.280 0.000 1.011 416 K CA -1.565 54.803 56.287 0.136 0.000 0.953 416 K CB 0.205 32.781 32.500 0.127 0.000 0.956 416 K HN -0.132 nan 8.250 nan 0.000 0.477 417 P HA 0.155 nan 4.420 nan 0.000 0.275 417 P C -0.219 177.233 177.300 0.253 0.000 1.227 417 P CA -0.049 63.205 63.100 0.256 0.000 0.781 417 P CB 1.288 33.080 31.700 0.153 0.000 0.906 418 G N 1.738 110.630 108.800 0.153 0.000 2.333 418 G HA2 0.417 4.378 3.960 0.002 0.000 0.288 418 G HA3 0.417 4.378 3.960 0.002 0.000 0.288 418 G C -1.414 173.391 174.900 -0.158 0.000 1.286 418 G CA -0.615 44.346 45.100 -0.231 0.000 0.865 418 G HN 0.661 nan 8.290 nan 0.000 0.506 419 I N -2.717 117.588 120.570 -0.441 0.000 2.957 419 I HA 0.847 5.018 4.170 0.002 0.000 0.310 419 I C -1.385 174.483 176.117 -0.415 0.000 1.063 419 I CA -1.530 59.617 61.300 -0.255 0.000 1.033 419 I CB 2.333 40.150 38.000 -0.305 0.000 1.230 419 I HN 0.470 nan 8.210 nan 0.000 0.447 420 Y N 3.444 123.696 120.300 -0.081 0.000 2.328 420 Y HA 0.582 5.134 4.550 0.003 0.000 0.337 420 Y C 0.249 176.074 175.900 -0.124 0.000 0.966 420 Y CA -0.865 57.206 58.100 -0.047 0.000 1.136 420 Y CB 1.932 40.413 38.460 0.034 0.000 1.170 420 Y HN 0.526 nan 8.280 nan 0.000 0.470 421 V N -0.799 119.100 119.914 -0.026 0.000 2.975 421 V HA 0.467 4.588 4.120 0.002 0.000 0.318 421 V C -0.088 176.025 176.094 0.031 0.000 1.077 421 V CA -1.068 61.191 62.300 -0.069 0.000 1.000 421 V CB 1.863 33.596 31.823 -0.150 0.000 1.066 421 V HN 0.662 nan 8.190 nan 0.000 0.452 422 D N 1.432 121.829 120.400 -0.005 0.000 2.472 422 D HA -0.025 4.616 4.640 0.002 0.000 0.248 422 D C 0.914 177.245 176.300 0.052 0.000 1.174 422 D CA 0.740 54.748 54.000 0.014 0.000 0.883 422 D CB 1.627 42.400 40.800 -0.045 0.000 1.149 422 D HN 0.581 nan 8.370 nan 0.000 0.488 423 V N 4.599 124.564 119.914 0.086 0.000 2.720 423 V HA -0.199 3.922 4.120 0.002 0.000 0.256 423 V C 1.918 178.067 176.094 0.092 0.000 1.082 423 V CA 1.451 63.816 62.300 0.107 0.000 1.101 423 V CB 0.146 32.045 31.823 0.128 0.000 0.693 423 V HN 0.553 nan 8.190 nan 0.000 0.479 424 V N 0.297 120.255 119.914 0.072 0.000 2.446 424 V HA -0.062 4.060 4.120 0.002 0.000 0.244 424 V C 2.398 178.559 176.094 0.112 0.000 1.039 424 V CA 1.999 64.353 62.300 0.089 0.000 1.045 424 V CB 0.146 32.016 31.823 0.078 0.000 0.681 424 V HN 0.768 nan 8.190 nan 0.000 0.459 425 S N -1.145 114.587 115.700 0.053 0.000 2.520 425 S HA 0.323 4.794 4.470 0.002 0.000 0.219 425 S C 1.651 176.266 174.600 0.024 0.000 1.028 425 S CA 0.797 59.009 58.200 0.020 0.000 0.921 425 S CB 1.010 64.007 63.200 -0.338 0.000 0.844 425 S HN 1.116 nan 8.310 nan 0.000 0.495 426 G N 1.673 110.499 108.800 0.044 0.000 2.155 426 G HA2 -0.331 3.630 3.960 0.002 0.000 0.257 426 G HA3 -0.331 3.630 3.960 0.002 0.000 0.257 426 G C -0.169 174.788 174.900 0.096 0.000 0.983 426 G CA 0.436 45.599 45.100 0.104 0.000 0.676 426 G HN 0.796 nan 8.290 nan 0.000 0.528 427 E N 1.344 121.527 120.200 -0.027 0.000 2.417 427 E HA 0.292 4.643 4.350 0.002 0.000 0.261 427 E C -2.041 174.510 176.600 -0.082 0.000 1.000 427 E CA -1.543 54.824 56.400 -0.055 0.000 0.919 427 E CB 0.555 30.169 29.700 -0.143 0.000 0.955 427 E HN 0.198 nan 8.360 nan 0.000 0.455 428 P HA -0.033 nan 4.420 nan 0.000 0.267 428 P C -0.286 176.864 177.300 -0.249 0.000 1.205 428 P CA 0.415 63.395 63.100 -0.199 0.000 0.765 428 P CB 0.670 32.265 31.700 -0.174 0.000 0.828 429 L N 1.463 122.495 121.223 -0.319 0.000 2.600 429 L HA 0.346 4.688 4.340 0.002 0.000 0.213 429 L C 0.113 176.319 176.870 -1.106 0.000 1.045 429 L CA 0.446 54.904 54.840 -0.637 0.000 0.863 429 L CB 0.088 41.857 42.059 -0.483 0.000 1.189 429 L HN 0.250 nan 8.230 nan 0.000 0.484 430 F N -0.875 118.869 119.950 -0.345 0.000 2.601 430 F HA 0.441 4.969 4.527 0.002 0.000 0.309 430 F C 0.099 175.819 175.800 -0.133 0.000 1.089 430 F CA -0.765 56.947 58.000 -0.481 0.000 0.940 430 F CB 1.967 40.143 39.000 -1.374 0.000 1.273 430 F HN -0.353 nan 8.300 nan 0.000 0.450 431 S N 0.193 115.990 115.700 0.161 0.000 2.525 431 S HA 0.334 4.805 4.470 0.002 0.000 0.290 431 S C 1.046 175.918 174.600 0.452 0.000 1.152 431 S CA -0.021 58.326 58.200 0.244 0.000 1.072 431 S CB 1.194 64.477 63.200 0.137 0.000 1.027 431 S HN 0.785 nan 8.310 nan 0.000 0.500 432 S N 4.079 120.072 115.700 0.488 0.000 2.420 432 S HA -0.155 4.316 4.470 0.002 0.000 0.237 432 S C 1.978 176.782 174.600 0.340 0.000 1.023 432 S CA 1.164 59.650 58.200 0.477 0.000 0.991 432 S CB -0.956 62.486 63.200 0.404 0.000 0.792 432 S HN 1.007 nan 8.310 nan 0.000 0.488 433 A N 1.921 124.906 122.820 0.276 0.000 2.019 433 A HA -0.087 4.234 4.320 0.002 0.000 0.219 433 A C 1.670 179.401 177.584 0.245 0.000 1.164 433 A CA 1.555 53.725 52.037 0.221 0.000 0.644 433 A CB -0.409 18.686 19.000 0.159 0.000 0.805 433 A HN 0.560 nan 8.150 nan 0.000 0.449 434 D N -1.119 119.469 120.400 0.313 0.000 2.395 434 D HA 0.126 4.767 4.640 0.002 0.000 0.213 434 D C 0.345 176.891 176.300 0.412 0.000 1.110 434 D CA 0.119 54.324 54.000 0.342 0.000 0.835 434 D CB 0.252 41.254 40.800 0.337 0.000 0.965 434 D HN 0.421 nan 8.370 nan 0.000 0.505 435 K N 0.893 121.469 120.400 0.293 0.000 2.144 435 K HA 0.314 4.635 4.320 0.002 0.000 0.270 435 K C -0.860 175.848 176.600 0.181 0.000 1.005 435 K CA -0.470 55.722 56.287 -0.158 0.000 0.932 435 K CB 0.796 33.025 32.500 -0.451 0.000 1.021 435 K HN -0.068 nan 8.250 nan 0.000 0.462 436 Y N -0.924 119.339 120.300 -0.061 0.000 2.670 436 Y HA 0.487 5.039 4.550 0.003 0.000 0.334 436 Y C -1.624 174.418 175.900 0.237 0.000 1.185 436 Y CA -1.364 56.873 58.100 0.228 0.000 1.053 436 Y CB 1.565 40.095 38.460 0.118 0.000 1.298 436 Y HN 0.410 nan 8.280 nan 0.000 0.459 437 D N 0.792 121.408 120.400 0.360 0.000 2.542 437 D HA 0.306 4.947 4.640 0.002 0.000 0.252 437 D C -0.607 175.821 176.300 0.213 0.000 1.222 437 D CA -0.292 53.843 54.000 0.224 0.000 0.895 437 D CB 1.733 42.821 40.800 0.481 0.000 1.207 437 D HN 0.701 nan 8.370 nan 0.000 0.558 438 S N 1.641 117.436 115.700 0.159 0.000 2.602 438 S HA 0.436 4.907 4.470 0.002 0.000 0.240 438 S C 1.355 176.050 174.600 0.158 0.000 0.992 438 S CA 0.142 58.456 58.200 0.190 0.000 0.971 438 S CB 0.391 63.743 63.200 0.255 0.000 0.855 438 S HN 0.785 nan 8.310 nan 0.000 0.481 439 G N 0.591 109.503 108.800 0.188 0.000 2.136 439 G HA2 -0.266 3.695 3.960 0.002 0.000 0.242 439 G HA3 -0.266 3.695 3.960 0.002 0.000 0.242 439 G C 0.257 175.330 174.900 0.289 0.000 0.989 439 G CA -0.254 45.007 45.100 0.270 0.000 0.682 439 G HN 0.681 nan 8.290 nan 0.000 0.522 440 C N 0.216 119.588 119.300 0.120 0.000 2.689 440 C HA 0.528 4.990 4.460 0.002 0.000 0.409 440 C C 2.220 176.998 174.990 -0.354 0.000 1.293 440 C CA 0.599 59.622 59.018 0.007 0.000 2.136 440 C CB 0.726 28.486 27.740 0.033 0.000 2.719 440 C HN 0.827 nan 8.230 nan 0.000 0.644 441 G N 1.043 109.314 108.800 -0.882 0.000 2.776 441 G HA2 0.057 4.019 3.960 0.002 0.000 0.209 441 G HA3 0.057 4.019 3.960 0.002 0.000 0.209 441 G C 0.205 174.132 174.900 -1.621 0.000 1.145 441 G CA 0.191 43.975 45.100 -2.194 0.000 0.791 441 G HN 0.766 nan 8.290 nan 0.000 0.530 442 W N -1.145 119.900 121.300 -0.425 0.000 3.127 442 W HA 0.335 4.996 4.660 0.002 0.000 0.330 442 W C -2.488 173.840 176.519 -0.318 0.000 1.187 442 W CA -2.675 54.498 57.345 -0.287 0.000 1.198 442 W CB 1.029 30.377 29.460 -0.186 0.000 1.408 442 W HN -0.170 nan 8.180 nan 0.000 0.529 443 P HA -0.077 nan 4.420 nan 0.000 0.264 443 P C -0.401 176.638 177.300 -0.435 0.000 1.173 443 P CA 1.146 64.023 63.100 -0.372 0.000 0.761 443 P CB 0.504 32.047 31.700 -0.262 0.000 0.794 444 S N 2.284 117.500 115.700 -0.807 0.000 2.594 444 S HA 0.686 5.157 4.470 0.002 0.000 0.296 444 S C -0.880 173.189 174.600 -0.884 0.000 1.124 444 S CA -0.305 57.480 58.200 -0.691 0.000 1.011 444 S CB 0.527 63.187 63.200 -0.899 0.000 1.016 444 S HN 0.191 nan 8.310 nan 0.000 0.485 445 F N 0.444 120.313 119.950 -0.134 0.000 2.603 445 F HA 0.431 4.959 4.527 0.002 0.000 0.317 445 F C 1.624 177.652 175.800 0.380 0.000 1.066 445 F CA -0.969 57.067 58.000 0.060 0.000 0.941 445 F CB 1.813 40.686 39.000 -0.212 0.000 1.291 445 F HN 0.597 nan 8.300 nan 0.000 0.472 446 T N -1.981 112.908 114.554 0.560 0.000 3.057 446 T HA 0.271 4.622 4.350 0.002 0.000 0.254 446 T C 0.252 175.208 174.700 0.428 0.000 1.094 446 T CA 0.115 62.485 62.100 0.451 0.000 1.088 446 T CB -0.071 68.945 68.868 0.247 0.000 0.934 446 T HN 0.694 nan 8.240 nan 0.000 0.497 447 R N -0.279 120.373 120.500 0.252 0.000 2.690 447 R HA 0.599 4.940 4.340 0.002 0.000 0.269 447 R C -3.503 172.652 176.300 -0.242 0.000 1.037 447 R CA -1.993 54.067 56.100 -0.066 0.000 0.877 447 R CB 0.234 30.558 30.300 0.039 0.000 1.255 447 R HN -0.118 nan 8.270 nan 0.000 0.467 448 P HA 0.135 nan 4.420 nan 0.000 0.276 448 P C 0.329 177.384 177.300 -0.408 0.000 1.261 448 P CA -0.581 62.091 63.100 -0.713 0.000 0.800 448 P CB 0.953 32.183 31.700 -0.783 0.000 1.066 449 I N -0.208 120.085 120.570 -0.461 0.000 2.546 449 I HA -0.148 4.023 4.170 0.002 0.000 0.255 449 I C 0.107 176.108 176.117 -0.194 0.000 1.163 449 I CA 1.366 62.517 61.300 -0.247 0.000 1.457 449 I CB -0.023 37.837 38.000 -0.233 0.000 1.092 449 I HN 0.510 nan 8.210 nan 0.000 0.434 450 D N -2.140 118.117 120.400 -0.238 0.000 2.654 450 D HA 0.368 5.009 4.640 0.002 0.000 0.231 450 D C 0.410 176.592 176.300 -0.197 0.000 1.239 450 D CA -0.145 53.750 54.000 -0.175 0.000 0.790 450 D CB 1.320 42.037 40.800 -0.138 0.000 1.480 450 D HN -0.094 nan 8.370 nan 0.000 0.442 451 A N 1.436 124.168 122.820 -0.148 0.000 1.948 451 A HA -0.210 4.111 4.320 0.002 0.000 0.220 451 A C 1.657 179.146 177.584 -0.159 0.000 1.177 451 A CA 1.246 53.203 52.037 -0.132 0.000 0.636 451 A CB -0.538 18.406 19.000 -0.093 0.000 0.815 451 A HN 0.561 nan 8.150 nan 0.000 0.449 452 K N 0.194 120.483 120.400 -0.186 0.000 2.444 452 K HA 0.012 4.334 4.320 0.002 0.000 0.193 452 K C 1.835 178.271 176.600 -0.273 0.000 1.024 452 K CA 0.838 56.973 56.287 -0.254 0.000 1.077 452 K CB 0.070 32.399 32.500 -0.284 0.000 0.833 452 K HN 0.668 nan 8.250 nan 0.000 0.517 453 S N 0.307 115.873 115.700 -0.223 0.000 2.470 453 S HA -0.016 4.455 4.470 0.002 0.000 0.225 453 S C 0.958 175.465 174.600 -0.156 0.000 1.006 453 S CA -0.175 57.911 58.200 -0.190 0.000 0.934 453 S CB -0.410 62.631 63.200 -0.265 0.000 0.778 453 S HN 0.090 nan 8.310 nan 0.000 0.517 454 V N 0.419 120.226 119.914 -0.179 0.000 2.769 454 V HA 0.867 4.989 4.120 0.002 0.000 0.312 454 V C -0.487 175.589 176.094 -0.030 0.000 1.061 454 V CA -0.322 61.916 62.300 -0.104 0.000 0.931 454 V CB 1.575 33.310 31.823 -0.146 0.000 1.010 454 V HN 0.386 nan 8.190 nan 0.000 0.433 455 T N 0.821 115.397 114.554 0.036 0.000 2.885 455 T HA 0.696 5.047 4.350 0.002 0.000 0.285 455 T C -0.547 174.096 174.700 -0.095 0.000 1.019 455 T CA -0.627 61.471 62.100 -0.004 0.000 1.010 455 T CB 1.875 70.818 68.868 0.124 0.000 1.022 455 T HN 0.883 nan 8.240 nan 0.000 0.466 456 E N 1.001 121.023 120.200 -0.297 0.000 2.214 456 E HA 0.490 4.841 4.350 0.002 0.000 0.274 456 E C -1.086 175.105 176.600 -0.682 0.000 0.977 456 E CA -0.853 55.364 56.400 -0.306 0.000 0.827 456 E CB 1.077 30.663 29.700 -0.191 0.000 1.130 456 E HN 0.714 nan 8.360 nan 0.000 0.394 457 H N 0.229 119.237 119.070 -0.102 0.000 2.865 457 H HA 0.189 4.747 4.556 0.003 0.000 0.362 457 H C -1.256 173.986 175.328 -0.145 0.000 1.114 457 H CA -0.843 55.149 56.048 -0.093 0.000 1.208 457 H CB 1.234 30.952 29.762 -0.074 0.000 1.727 457 H HN 0.301 nan 8.280 nan 0.000 0.534 458 D N 1.484 121.842 120.400 -0.070 0.000 2.424 458 D HA 0.076 4.717 4.640 0.002 0.000 0.244 458 D C -0.171 175.970 176.300 -0.265 0.000 1.134 458 D CA 0.438 54.269 54.000 -0.281 0.000 0.881 458 D CB 0.882 41.433 40.800 -0.414 0.000 1.191 458 D HN 0.475 nan 8.370 nan 0.000 0.445 459 D N 1.823 122.022 120.400 -0.334 0.000 2.462 459 D HA 0.127 4.768 4.640 0.002 0.000 0.245 459 D C -0.535 175.610 176.300 -0.258 0.000 1.122 459 D CA -0.643 53.261 54.000 -0.160 0.000 0.864 459 D CB 0.130 40.950 40.800 0.033 0.000 1.098 459 D HN 0.099 nan 8.370 nan 0.000 0.541 460 F N 1.314 121.253 119.950 -0.018 0.000 2.663 460 F HA 0.215 4.744 4.527 0.002 0.000 0.299 460 F C 1.216 176.962 175.800 -0.089 0.000 1.143 460 F CA -0.315 57.668 58.000 -0.028 0.000 1.387 460 F CB 0.027 39.015 39.000 -0.020 0.000 1.019 460 F HN 0.109 nan 8.300 nan 0.000 0.523 461 S N -0.284 115.367 115.700 -0.083 0.000 2.563 461 S HA -0.021 4.450 4.470 0.002 0.000 0.284 461 S C -0.226 174.202 174.600 -0.287 0.000 1.331 461 S CA -0.004 57.948 58.200 -0.414 0.000 1.047 461 S CB -0.082 62.565 63.200 -0.923 0.000 0.859 461 S HN 0.452 nan 8.310 nan 0.000 0.514 462 Y N -0.505 119.834 120.300 0.064 0.000 4.272 462 Y HA -0.313 4.238 4.550 0.002 0.000 0.232 462 Y C 0.330 176.265 175.900 0.058 0.000 1.149 462 Y CA 0.205 58.333 58.100 0.047 0.000 1.961 462 Y CB -3.104 35.372 38.460 0.026 0.000 1.611 462 Y HN 0.922 nan 8.280 nan 0.000 0.682 466 R N 0.815 121.251 120.500 -0.107 0.000 2.923 466 R HA 0.531 4.873 4.340 0.002 0.000 0.252 466 R C -0.677 175.580 176.300 -0.072 0.000 1.130 466 R CA -0.948 55.148 56.100 -0.007 0.000 1.043 466 R CB 2.086 32.459 30.300 0.121 0.000 1.205 466 R HN 0.353 nan 8.270 nan 0.000 0.495 467 T N 1.243 115.741 114.554 -0.093 0.000 2.801 467 T HA 0.127 4.479 4.350 0.002 0.000 0.306 467 T C -0.435 174.116 174.700 -0.249 0.000 1.020 467 T CA -0.482 61.512 62.100 -0.176 0.000 0.948 467 T CB 0.737 69.478 68.868 -0.212 0.000 0.962 467 T HN 0.395 nan 8.240 nan 0.000 0.465 468 E N 2.909 122.928 120.200 -0.302 0.000 2.343 468 E HA 0.403 4.754 4.350 0.002 0.000 0.269 468 E C -0.382 176.065 176.600 -0.256 0.000 1.047 468 E CA -0.675 55.378 56.400 -0.579 0.000 0.874 468 E CB 0.858 30.334 29.700 -0.374 0.000 1.033 468 E HN 0.478 nan 8.360 nan 0.000 0.409 469 V N 1.545 121.306 119.914 -0.255 0.000 2.555 469 V HA 0.714 4.836 4.120 0.002 0.000 0.302 469 V C -0.491 175.572 176.094 -0.052 0.000 1.038 469 V CA -0.904 61.362 62.300 -0.057 0.000 0.887 469 V CB 1.553 33.410 31.823 0.057 0.000 0.991 469 V HN 0.679 nan 8.190 nan 0.000 0.434 470 R N 2.165 122.697 120.500 0.052 0.000 2.771 470 R HA 0.662 5.004 4.340 0.002 0.000 0.274 470 R C -0.258 176.059 176.300 0.028 0.000 0.987 470 R CA -0.431 55.681 56.100 0.020 0.000 0.908 470 R CB 2.436 32.745 30.300 0.015 0.000 1.213 470 R HN 1.020 nan 8.270 nan 0.000 0.468 471 S N 0.537 116.229 115.700 -0.015 0.000 2.576 471 S HA 0.006 4.477 4.470 0.002 0.000 0.276 471 S C 0.983 175.583 174.600 -0.001 0.000 1.339 471 S CA -0.492 57.687 58.200 -0.034 0.000 1.039 471 S CB 0.979 64.138 63.200 -0.068 0.000 0.902 471 S HN 0.790 nan 8.310 nan 0.000 0.516 472 H N 2.490 121.505 119.070 -0.092 0.000 2.299 472 H HA -0.099 4.458 4.556 0.002 0.000 0.302 472 H C 2.052 177.339 175.328 -0.067 0.000 1.078 472 H CA 1.820 57.829 56.048 -0.066 0.000 1.323 472 H CB -0.446 29.265 29.762 -0.085 0.000 1.381 472 H HN 0.817 nan 8.280 nan 0.000 0.498 473 A N 0.655 123.299 122.820 -0.294 0.000 1.874 473 A HA 0.145 4.467 4.320 0.002 0.000 0.214 473 A C 2.343 179.778 177.584 -0.250 0.000 1.189 473 A CA 1.270 53.066 52.037 -0.402 0.000 0.615 473 A CB -0.603 18.084 19.000 -0.521 0.000 0.830 473 A HN 0.525 nan 8.150 nan 0.000 0.443 474 A N -1.667 121.016 122.820 -0.228 0.000 2.308 474 A HA 0.362 4.683 4.320 0.002 0.000 0.217 474 A C 0.686 178.267 177.584 -0.005 0.000 1.216 474 A CA 1.045 53.083 52.037 0.001 0.000 0.864 474 A CB -0.190 18.808 19.000 -0.003 0.000 0.902 474 A HN 0.519 nan 8.150 nan 0.000 0.499 475 D N -0.238 120.127 120.400 -0.058 0.000 2.751 475 D HA -0.135 4.506 4.640 0.002 0.000 0.233 475 D C -0.310 175.962 176.300 -0.047 0.000 1.149 475 D CA 0.934 54.901 54.000 -0.056 0.000 0.682 475 D CB -1.755 39.007 40.800 -0.062 0.000 1.068 475 D HN 0.289 nan 8.370 nan 0.000 0.429 476 S N 0.093 115.772 115.700 -0.036 0.000 2.549 476 S HA 0.103 4.574 4.470 0.002 0.000 0.279 476 S C 0.083 174.678 174.600 -0.008 0.000 1.321 476 S CA -0.451 57.736 58.200 -0.022 0.000 1.054 476 S CB 0.774 63.963 63.200 -0.018 0.000 0.899 476 S HN 0.472 nan 8.310 nan 0.000 0.497 477 H N 2.692 121.714 119.070 -0.080 0.000 2.886 477 H HA 0.183 4.741 4.556 0.002 0.000 0.329 477 H C 0.541 175.849 175.328 -0.033 0.000 1.044 477 H CA 0.326 56.329 56.048 -0.075 0.000 1.456 477 H CB 0.180 29.893 29.762 -0.082 0.000 1.464 477 H HN 0.548 nan 8.280 nan 0.000 0.573 478 L N 3.648 124.533 121.223 -0.563 0.000 2.515 478 L HA 0.432 4.773 4.340 0.002 0.000 0.202 478 L C 1.386 177.968 176.870 -0.479 0.000 1.056 478 L CA 0.532 55.165 54.840 -0.346 0.000 0.847 478 L CB 0.100 42.109 42.059 -0.082 0.000 1.131 478 L HN 0.852 nan 8.230 nan 0.000 0.484 479 G N -1.876 106.532 108.800 -0.653 0.000 2.566 479 G HA2 0.211 4.172 3.960 0.002 0.000 0.138 479 G HA3 0.211 4.172 3.960 0.002 0.000 0.138 479 G C -1.749 172.997 174.900 -0.256 0.000 1.133 479 G CA -0.624 44.286 45.100 -0.315 0.000 1.037 479 G HN 0.098 nan 8.290 nan 0.000 0.491 480 H N -2.024 116.896 119.070 -0.249 0.000 2.946 480 H HA 0.738 5.295 4.556 0.002 0.000 0.365 480 H C -0.923 174.006 175.328 -0.665 0.000 1.197 480 H CA -0.314 55.459 56.048 -0.460 0.000 1.131 480 H CB 2.272 31.643 29.762 -0.651 0.000 1.849 480 H HN 0.566 nan 8.280 nan 0.000 0.555 481 V N 2.888 122.378 119.914 -0.708 0.000 2.495 481 V HA 0.543 4.665 4.120 0.002 0.000 0.298 481 V C -1.425 174.156 176.094 -0.856 0.000 1.031 481 V CA -0.377 61.440 62.300 -0.804 0.000 0.871 481 V CB 0.296 31.575 31.823 -0.906 0.000 0.988 481 V HN 0.548 nan 8.190 nan 0.000 0.432 482 F N 6.882 126.728 119.950 -0.174 0.000 2.556 482 F HA 0.658 5.186 4.527 0.001 0.000 0.327 482 F C -1.758 173.994 175.800 -0.080 0.000 1.059 482 F CA -2.251 55.692 58.000 -0.096 0.000 0.953 482 F CB 2.101 41.064 39.000 -0.061 0.000 1.227 482 F HN 0.345 nan 8.300 nan 0.000 0.478 483 P HA 0.113 nan 4.420 nan 0.000 0.243 483 P C -0.475 176.874 177.300 0.082 0.000 1.672 483 P CA 0.196 63.343 63.100 0.077 0.000 1.000 483 P CB -0.167 31.566 31.700 0.055 0.000 1.562 484 D N -1.692 118.775 120.400 0.112 0.000 2.571 484 D HA 0.197 4.838 4.640 0.002 0.000 0.239 484 D C 0.812 177.171 176.300 0.099 0.000 1.267 484 D CA -0.612 53.437 54.000 0.081 0.000 0.823 484 D CB -0.183 40.649 40.800 0.054 0.000 1.056 484 D HN -0.024 nan 8.370 nan 0.000 0.494 485 G N 0.457 109.323 108.800 0.110 0.000 2.543 485 G HA2 0.470 4.431 3.960 0.002 0.000 0.290 485 G HA3 0.470 4.431 3.960 0.002 0.000 0.290 485 G C -2.488 172.407 174.900 -0.009 0.000 1.310 485 G CA -1.652 43.510 45.100 0.103 0.000 1.025 485 G HN -0.071 nan 8.290 nan 0.000 0.502 486 P HA 0.007 nan 4.420 nan 0.000 0.256 486 P C 0.931 178.190 177.300 -0.069 0.000 1.173 486 P CA 0.069 63.068 63.100 -0.168 0.000 0.768 486 P CB 0.505 32.005 31.700 -0.334 0.000 0.758 487 R N 4.035 124.511 120.500 -0.040 0.000 2.091 487 R HA -0.187 4.154 4.340 0.002 0.000 0.238 487 R C 1.209 177.500 176.300 -0.013 0.000 1.136 487 R CA 2.101 58.192 56.100 -0.015 0.000 0.959 487 R CB -0.318 29.976 30.300 -0.010 0.000 0.856 487 R HN 0.546 nan 8.270 nan 0.000 0.437 488 D N -0.361 120.024 120.400 -0.025 0.000 2.378 488 D HA -0.109 4.533 4.640 0.002 0.000 0.227 488 D C 0.516 176.812 176.300 -0.008 0.000 1.012 488 D CA 0.690 54.680 54.000 -0.015 0.000 0.905 488 D CB 0.077 40.866 40.800 -0.018 0.000 0.895 488 D HN 0.044 nan 8.370 nan 0.000 0.532 489 K N -0.445 119.949 120.400 -0.011 0.000 2.455 489 K HA 0.345 4.666 4.320 0.002 0.000 0.206 489 K C 1.143 177.768 176.600 0.042 0.000 1.027 489 K CA 0.276 56.571 56.287 0.013 0.000 1.113 489 K CB 1.197 33.697 32.500 0.001 0.000 0.850 489 K HN 0.287 nan 8.250 nan 0.000 0.503 490 G N -0.002 108.818 108.800 0.034 0.000 2.231 490 G HA2 -0.227 3.735 3.960 0.002 0.000 0.206 490 G HA3 -0.227 3.735 3.960 0.002 0.000 0.206 490 G C 0.741 175.670 174.900 0.048 0.000 0.996 490 G CA 0.161 45.289 45.100 0.048 0.000 0.645 490 G HN 0.481 nan 8.290 nan 0.000 0.498 491 G N -0.823 108.002 108.800 0.041 0.000 2.195 491 G HA2 -0.175 3.786 3.960 0.002 0.000 0.246 491 G HA3 -0.175 3.786 3.960 0.002 0.000 0.246 491 G C 0.395 175.332 174.900 0.061 0.000 0.984 491 G CA 0.597 45.721 45.100 0.039 0.000 0.633 491 G HN 1.320 nan 8.290 nan 0.000 0.525 492 L N 0.070 121.350 121.223 0.095 0.000 2.360 492 L HA 0.723 5.065 4.340 0.002 0.000 0.271 492 L C 0.760 177.737 176.870 0.178 0.000 1.057 492 L CA -0.969 53.926 54.840 0.091 0.000 0.803 492 L CB 1.653 43.764 42.059 0.088 0.000 1.207 492 L HN 0.224 nan 8.230 nan 0.000 0.445 493 R N 1.769 122.346 120.500 0.130 0.000 2.422 493 R HA 0.301 4.642 4.340 0.002 0.000 0.307 493 R C -1.654 174.706 176.300 0.101 0.000 1.004 493 R CA -0.569 55.692 56.100 0.269 0.000 0.882 493 R CB 0.729 31.221 30.300 0.319 0.000 1.164 493 R HN 0.435 nan 8.270 nan 0.000 0.489 494 Y N 3.604 124.013 120.300 0.182 0.000 2.584 494 Y HA 0.117 4.669 4.550 0.002 0.000 0.351 494 Y C 0.474 176.400 175.900 0.042 0.000 1.030 494 Y CA -0.169 57.988 58.100 0.095 0.000 1.332 494 Y CB 0.822 39.366 38.460 0.140 0.000 1.148 494 Y HN 0.481 nan 8.280 nan 0.000 0.528 495 C N 7.436 126.803 119.300 0.112 0.000 2.200 495 C HA 0.567 5.028 4.460 0.002 0.000 0.328 495 C C -0.528 174.474 174.990 0.020 0.000 1.148 495 C CA -0.764 58.313 59.018 0.099 0.000 1.624 495 C CB -2.092 25.785 27.740 0.228 0.000 2.167 495 C HN 0.591 nan 8.230 nan 0.000 0.484 496 I N 6.207 126.785 120.570 0.014 0.000 2.433 496 I HA 0.319 4.491 4.170 0.002 0.000 0.292 496 I C 0.010 176.149 176.117 0.037 0.000 1.001 496 I CA -0.329 60.956 61.300 -0.025 0.000 1.119 496 I CB 1.383 39.304 38.000 -0.131 0.000 1.289 496 I HN 0.618 nan 8.210 nan 0.000 0.438 497 N N 4.420 123.135 118.700 0.025 0.000 2.440 497 N HA 0.008 4.749 4.740 0.002 0.000 0.265 497 N C 1.306 176.788 175.510 -0.046 0.000 1.239 497 N CA 0.251 53.350 53.050 0.081 0.000 0.909 497 N CB 1.583 40.111 38.487 0.069 0.000 1.066 497 N HN 0.896 nan 8.380 nan 0.000 0.474 498 G N 2.308 110.992 108.800 -0.194 0.000 2.442 498 G HA2 -0.282 3.679 3.960 0.002 0.000 0.219 498 G HA3 -0.282 3.679 3.960 0.002 0.000 0.219 498 G C 1.396 175.801 174.900 -0.825 0.000 1.141 498 G CA 0.943 45.659 45.100 -0.640 0.000 0.763 498 G HN 0.658 nan 8.290 nan 0.000 0.554 499 A N 0.985 123.500 122.820 -0.507 0.000 2.178 499 A HA 0.051 4.373 4.320 0.002 0.000 0.218 499 A C 2.536 180.124 177.584 0.006 0.000 1.157 499 A CA 2.129 54.104 52.037 -0.104 0.000 0.689 499 A CB -0.429 18.602 19.000 0.052 0.000 0.787 499 A HN 0.755 nan 8.150 nan 0.000 0.465 500 S N -1.406 114.296 115.700 0.004 0.000 2.593 500 S HA 0.412 4.884 4.470 0.002 0.000 0.217 500 S C 0.342 175.009 174.600 0.112 0.000 0.966 500 S CA -0.273 57.958 58.200 0.051 0.000 0.914 500 S CB -0.348 62.861 63.200 0.016 0.000 0.776 500 S HN 0.336 nan 8.310 nan 0.000 0.523 501 L N 0.978 122.315 121.223 0.191 0.000 2.341 501 L HA 0.602 4.943 4.340 0.002 0.000 0.267 501 L C -0.411 176.733 176.870 0.456 0.000 1.009 501 L CA -0.823 54.213 54.840 0.328 0.000 0.819 501 L CB 2.171 44.510 42.059 0.467 0.000 1.323 501 L HN 0.010 nan 8.230 nan 0.000 0.425 502 K N 1.699 122.309 120.400 0.350 0.000 2.292 502 K HA 0.404 4.725 4.320 0.002 0.000 0.257 502 K C -1.536 175.151 176.600 0.145 0.000 0.940 502 K CA -0.573 55.921 56.287 0.345 0.000 0.811 502 K CB 1.713 34.330 32.500 0.194 0.000 1.120 502 K HN 0.380 nan 8.250 nan 0.000 0.428 503 F N 6.214 126.091 119.950 -0.123 0.000 2.411 503 F HA 0.372 4.900 4.527 0.002 0.000 0.350 503 F C -0.521 175.092 175.800 -0.310 0.000 1.114 503 F CA -0.918 56.719 58.000 -0.605 0.000 1.135 503 F CB 0.568 38.998 39.000 -0.951 0.000 1.120 503 F HN 0.293 nan 8.300 nan 0.000 0.495 504 I N 8.356 128.315 120.570 -1.018 0.000 2.359 504 I HA 0.279 4.450 4.170 0.002 0.000 0.284 504 I C -2.447 172.983 176.117 -1.146 0.000 1.018 504 I CA -2.518 58.315 61.300 -0.778 0.000 1.173 504 I CB 0.927 38.626 38.000 -0.501 0.000 1.326 504 I HN 0.381 nan 8.210 nan 0.000 0.462 505 P HA 0.050 nan 4.420 nan 0.000 0.268 505 P C 1.102 178.205 177.300 -0.329 0.000 1.205 505 P CA -0.327 62.409 63.100 -0.607 0.000 0.771 505 P CB 0.983 32.585 31.700 -0.164 0.000 0.858 506 L N 4.170 125.272 121.223 -0.201 0.000 2.030 506 L HA -0.292 4.049 4.340 0.002 0.000 0.222 506 L C 2.108 178.943 176.870 -0.059 0.000 1.082 506 L CA 2.153 56.937 54.840 -0.094 0.000 0.785 506 L CB -1.088 40.961 42.059 -0.016 0.000 0.895 506 L HN 0.499 nan 8.230 nan 0.000 0.439 507 E N -0.409 119.768 120.200 -0.038 0.000 2.265 507 E HA -0.203 4.149 4.350 0.002 0.000 0.196 507 E C 0.841 177.428 176.600 -0.021 0.000 0.996 507 E CA 0.794 57.184 56.400 -0.017 0.000 0.832 507 E CB -0.399 29.302 29.700 0.001 0.000 0.756 507 E HN 0.718 nan 8.360 nan 0.000 0.491 511 A N 1.316 124.127 122.820 -0.016 0.000 1.972 511 A HA 0.167 4.489 4.320 0.002 0.000 0.219 511 A C 2.052 179.608 177.584 -0.047 0.000 1.169 511 A CA 2.466 54.488 52.037 -0.026 0.000 0.635 511 A CB -0.482 18.510 19.000 -0.013 0.000 0.810 511 A HN 0.271 nan 8.150 nan 0.000 0.446 512 A N -2.004 120.794 122.820 -0.036 0.000 2.206 512 A HA 0.391 4.712 4.320 0.002 0.000 0.211 512 A C 1.802 179.183 177.584 -0.338 0.000 1.158 512 A CA 1.325 53.312 52.037 -0.084 0.000 0.761 512 A CB -0.778 18.283 19.000 0.102 0.000 0.801 512 A HN 1.866 nan 8.150 nan 0.000 0.473 513 G N -2.783 105.850 108.800 -0.279 0.000 2.159 513 G HA2 -0.264 3.697 3.960 0.002 0.000 0.227 513 G HA3 -0.264 3.697 3.960 0.002 0.000 0.227 513 G C 0.198 174.857 174.900 -0.401 0.000 0.986 513 G CA 0.380 45.266 45.100 -0.356 0.000 0.651 513 G HN 0.491 nan 8.290 nan 0.000 0.523 514 Y N 0.942 121.212 120.300 -0.050 0.000 2.658 514 Y HA 0.424 4.975 4.550 0.003 0.000 0.276 514 Y C 2.333 178.202 175.900 -0.051 0.000 1.167 514 Y CA -0.001 58.064 58.100 -0.057 0.000 1.230 514 Y CB 0.126 38.538 38.460 -0.079 0.000 1.144 514 Y HN 0.194 nan 8.280 nan 0.000 0.529 515 G N 0.624 109.455 108.800 0.052 0.000 2.469 515 G HA2 -0.325 3.637 3.960 0.002 0.000 0.219 515 G HA3 -0.325 3.637 3.960 0.002 0.000 0.219 515 G C 1.886 176.802 174.900 0.027 0.000 1.150 515 G CA 1.071 46.188 45.100 0.028 0.000 0.763 515 G HN 0.466 nan 8.290 nan 0.000 0.561 516 A N -0.053 122.782 122.820 0.024 0.000 2.125 516 A HA 0.225 4.546 4.320 0.002 0.000 0.219 516 A C 2.189 179.785 177.584 0.020 0.000 1.156 516 A CA 0.884 52.931 52.037 0.016 0.000 0.671 516 A CB -0.191 18.814 19.000 0.008 0.000 0.794 516 A HN 0.391 nan 8.150 nan 0.000 0.459 517 L N -1.469 119.777 121.223 0.038 0.000 2.607 517 L HA 0.070 4.411 4.340 0.002 0.000 0.228 517 L C 1.900 178.775 176.870 0.008 0.000 1.123 517 L CA 0.093 54.944 54.840 0.020 0.000 0.890 517 L CB -0.034 42.038 42.059 0.021 0.000 1.103 517 L HN 0.279 nan 8.230 nan 0.000 0.468 518 K N 0.428 120.836 120.400 0.014 0.000 2.152 518 K HA -0.157 4.165 4.320 0.002 0.000 0.206 518 K C 2.207 178.814 176.600 0.012 0.000 1.048 518 K CA 1.711 58.003 56.287 0.008 0.000 0.933 518 K CB -0.190 32.316 32.500 0.010 0.000 0.721 518 K HN 0.360 nan 8.250 nan 0.000 0.447 519 S N 1.183 116.891 115.700 0.012 0.000 2.469 519 S HA -0.091 4.381 4.470 0.002 0.000 0.238 519 S C 1.506 176.117 174.600 0.018 0.000 0.998 519 S CA 0.907 59.116 58.200 0.015 0.000 0.957 519 S CB -0.082 63.124 63.200 0.010 0.000 0.764 519 S HN 0.241 nan 8.310 nan 0.000 0.514 520 K N 0.623 121.031 120.400 0.014 0.000 2.444 520 K HA 0.260 4.581 4.320 0.002 0.000 0.193 520 K C 0.015 176.640 176.600 0.041 0.000 1.024 520 K CA -0.014 56.285 56.287 0.019 0.000 1.077 520 K CB 0.214 32.714 32.500 -0.000 0.000 0.833 520 K HN 0.255 nan 8.250 nan 0.000 0.517 521 V N 0.000 119.939 119.914 0.041 0.000 2.409 521 V HA 0.000 4.121 4.120 0.002 0.000 0.244 521 V CA 0.000 62.339 62.300 0.064 0.000 1.235 521 V CB 0.000 31.850 31.823 0.045 0.000 1.184 521 V HN 0.000 nan 8.190 nan 0.000 0.556