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 1g2i_1_C DATA FIRST_RESID 402 DATA SEQUENCE KVLFLTANEF EDVELIYPYH RLKEEGHEVY IASFERGTIT GKHGYSVKVD DATA SEQUENCE LTFDKVNPEE FDALVLPGGR APERVRLNEK AVSIARKXFS EGKPVASICH DATA SEQUENCE GPQILISAGV LRGRKGTSYP GIKDDXINAG VEWVDAEVVV DGNWVSSRVP DATA SEQUENCE ADLYAWXREF VKLLK 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 402 K HA 0.000 nan 4.320 nan 0.000 0.191 402 K C 0.000 176.769 176.600 0.282 0.000 0.988 402 K CA 0.000 56.427 56.287 0.233 0.000 0.838 402 K CB 0.000 32.548 32.500 0.080 0.000 1.064 403 V N 3.573 123.705 119.914 0.362 0.000 2.398 403 V HA 0.420 4.540 4.120 -0.001 0.000 0.286 403 V C -0.350 176.008 176.094 0.441 0.000 1.026 403 V CA -0.885 61.592 62.300 0.295 0.000 0.868 403 V CB 1.334 33.273 31.823 0.193 0.000 0.982 403 V HN 0.560 nan 8.190 nan 0.000 0.443 404 L N 5.318 126.660 121.223 0.199 0.000 2.309 404 L HA 0.698 5.037 4.340 -0.001 0.000 0.282 404 L C -1.096 175.808 176.870 0.056 0.000 1.036 404 L CA 0.148 55.015 54.840 0.045 0.000 0.806 404 L CB 1.239 42.981 42.059 -0.528 0.000 1.220 404 L HN 0.447 nan 8.230 nan 0.000 0.429 405 F N 5.181 125.134 119.950 0.005 0.000 2.467 405 F HA 0.514 5.041 4.527 -0.001 0.000 0.336 405 F C -0.440 175.381 175.800 0.035 0.000 1.123 405 F CA -0.589 57.434 58.000 0.038 0.000 0.964 405 F CB 1.470 40.510 39.000 0.067 0.000 1.136 405 F HN 0.192 nan 8.300 nan 0.000 0.447 406 L N 3.651 124.984 121.223 0.184 0.000 2.276 406 L HA 0.620 4.959 4.340 -0.001 0.000 0.286 406 L C 0.140 177.142 176.870 0.219 0.000 1.024 406 L CA -0.085 54.879 54.840 0.206 0.000 0.826 406 L CB 1.481 43.561 42.059 0.036 0.000 1.211 406 L HN 0.744 nan 8.230 nan 0.000 0.422 407 T N 1.864 116.574 114.554 0.260 0.000 2.626 407 T HA 0.918 5.267 4.350 -0.001 0.000 0.299 407 T C -1.618 173.231 174.700 0.248 0.000 1.181 407 T CA 0.229 62.462 62.100 0.222 0.000 1.053 407 T CB 1.975 70.915 68.868 0.121 0.000 1.566 407 T HN 0.723 nan 8.240 nan 0.000 0.486 408 A N 0.462 123.466 122.820 0.307 0.000 2.438 408 A HA 0.632 4.952 4.320 -0.001 0.000 0.301 408 A C -1.156 176.685 177.584 0.427 0.000 1.101 408 A CA -0.857 51.404 52.037 0.373 0.000 0.621 408 A CB 0.037 19.377 19.000 0.566 0.000 1.350 408 A HN 0.908 nan 8.150 nan 0.000 0.496 409 N N 0.859 119.751 118.700 0.320 0.000 2.345 409 N HA 0.305 5.044 4.740 -0.001 0.000 0.243 409 N C -0.380 175.210 175.510 0.135 0.000 1.246 409 N CA 1.268 54.442 53.050 0.208 0.000 0.863 409 N CB 0.007 38.554 38.487 0.100 0.000 1.096 409 N HN 0.658 nan 8.380 nan 0.000 0.446 410 E N -0.955 119.220 120.200 -0.042 0.000 2.868 410 E HA -0.233 4.117 4.350 -0.001 0.000 0.278 410 E C -0.728 175.832 176.600 -0.066 0.000 1.009 410 E CA 0.092 56.420 56.400 -0.121 0.000 0.856 410 E CB -1.782 27.882 29.700 -0.060 0.000 1.428 410 E HN 0.479 nan 8.360 nan 0.000 0.423 411 F N 0.422 120.418 119.950 0.077 0.000 2.406 411 F HA 0.457 4.984 4.527 -0.000 0.000 0.327 411 F C 0.802 176.663 175.800 0.102 0.000 1.153 411 F CA -1.199 56.858 58.000 0.095 0.000 1.218 411 F CB 0.508 39.583 39.000 0.125 0.000 1.215 411 F HN -0.191 nan 8.300 nan 0.000 0.570 412 E N 1.695 122.083 120.200 0.313 0.000 2.166 412 E HA 0.092 4.442 4.350 -0.001 0.000 0.279 412 E C 0.167 177.016 176.600 0.414 0.000 1.095 412 E CA -0.053 56.492 56.400 0.241 0.000 0.888 412 E CB 0.169 29.979 29.700 0.184 0.000 1.041 412 E HN 0.660 nan 8.360 nan 0.000 0.414 413 D N 3.272 123.861 120.400 0.315 0.000 2.230 413 D HA -0.286 4.354 4.640 -0.001 0.000 0.189 413 D C 1.738 178.223 176.300 0.309 0.000 1.006 413 D CA 2.624 56.870 54.000 0.409 0.000 0.853 413 D CB -0.398 40.586 40.800 0.307 0.000 0.959 413 D HN 0.482 nan 8.370 nan 0.000 0.449 414 V N -1.241 118.771 119.914 0.163 0.000 2.626 414 V HA -0.146 3.974 4.120 -0.001 0.000 0.252 414 V C 1.630 177.881 176.094 0.261 0.000 1.067 414 V CA 1.546 63.932 62.300 0.143 0.000 1.081 414 V CB -0.752 31.110 31.823 0.066 0.000 0.686 414 V HN 0.149 nan 8.190 nan 0.000 0.468 415 E N 0.041 120.401 120.200 0.266 0.000 2.418 415 E HA -0.046 4.304 4.350 -0.001 0.000 0.197 415 E C 1.789 178.648 176.600 0.431 0.000 1.026 415 E CA 1.112 57.695 56.400 0.304 0.000 0.862 415 E CB 0.099 29.896 29.700 0.162 0.000 0.799 415 E HN 0.597 nan 8.360 nan 0.000 0.518 416 L N -0.106 121.332 121.223 0.358 0.000 2.347 416 L HA 0.131 4.471 4.340 -0.001 0.000 0.196 416 L C 1.797 178.804 176.870 0.229 0.000 1.072 416 L CA 1.070 56.069 54.840 0.265 0.000 0.817 416 L CB -0.145 41.845 42.059 -0.115 0.000 1.029 416 L HN -0.005 nan 8.230 nan 0.000 0.478 417 I N -0.892 119.784 120.570 0.177 0.000 2.226 417 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 417 I C 2.380 178.698 176.117 0.335 0.000 1.100 417 I CA 1.653 63.055 61.300 0.170 0.000 1.374 417 I CB -0.413 37.612 38.000 0.043 0.000 1.057 417 I HN 0.347 nan 8.210 nan 0.000 0.413 418 Y N 2.767 123.213 120.300 0.243 0.000 2.089 418 Y HA -0.157 4.393 4.550 -0.001 0.000 0.282 418 Y C -0.402 175.680 175.900 0.303 0.000 1.139 418 Y CA 1.765 60.020 58.100 0.259 0.000 1.123 418 Y CB -1.612 37.002 38.460 0.255 0.000 0.980 418 Y HN 0.084 nan 8.280 nan 0.000 0.493 419 P HA -0.226 nan 4.420 nan 0.000 0.218 419 P C 1.292 178.763 177.300 0.285 0.000 1.149 419 P CA 1.694 64.934 63.100 0.233 0.000 0.817 419 P CB -0.480 31.377 31.700 0.261 0.000 0.785 420 Y N 1.045 121.449 120.300 0.172 0.000 2.097 420 Y HA -0.250 4.299 4.550 -0.000 0.000 0.282 420 Y C 2.539 178.343 175.900 -0.160 0.000 1.152 420 Y CA 2.072 60.110 58.100 -0.103 0.000 1.136 420 Y CB -1.049 37.182 38.460 -0.382 0.000 0.975 420 Y HN 0.008 nan 8.280 nan 0.000 0.498 421 H N -1.340 117.808 119.070 0.129 0.000 2.395 421 H HA -0.017 4.539 4.556 -0.001 0.000 0.299 421 H C 2.223 177.489 175.328 -0.103 0.000 1.070 421 H CA 1.394 57.450 56.048 0.013 0.000 1.356 421 H CB -0.056 29.723 29.762 0.028 0.000 1.401 421 H HN 0.092 nan 8.280 nan 0.000 0.524 422 R N 0.954 121.401 120.500 -0.088 0.000 2.081 422 R HA -0.071 4.269 4.340 -0.001 0.000 0.235 422 R C 1.752 178.024 176.300 -0.047 0.000 1.131 422 R CA 1.295 57.301 56.100 -0.156 0.000 0.960 422 R CB -0.605 29.496 30.300 -0.331 0.000 0.856 422 R HN 0.339 nan 8.270 nan 0.000 0.436 423 L N -0.101 121.122 121.223 -0.001 0.000 2.179 423 L HA 0.011 4.350 4.340 -0.001 0.000 0.208 423 L C 2.490 179.370 176.870 0.018 0.000 1.096 423 L CA 1.184 56.083 54.840 0.099 0.000 0.779 423 L CB -0.418 41.736 42.059 0.158 0.000 0.922 423 L HN 0.210 nan 8.230 nan 0.000 0.443 424 K N 0.699 121.030 120.400 -0.114 0.000 2.147 424 K HA -0.245 4.075 4.320 -0.001 0.000 0.205 424 K C 2.046 178.582 176.600 -0.107 0.000 1.049 424 K CA 1.408 57.593 56.287 -0.170 0.000 0.936 424 K CB 0.054 32.376 32.500 -0.297 0.000 0.722 424 K HN 0.268 nan 8.250 nan 0.000 0.446 425 E N 0.513 120.671 120.200 -0.070 0.000 2.118 425 E HA -0.211 4.138 4.350 -0.001 0.000 0.195 425 E C 1.215 177.757 176.600 -0.097 0.000 0.992 425 E CA 1.146 57.512 56.400 -0.056 0.000 0.804 425 E CB 0.142 29.822 29.700 -0.032 0.000 0.741 425 E HN 0.286 nan 8.360 nan 0.000 0.458 426 E N -0.825 119.290 120.200 -0.142 0.000 2.418 426 E HA -0.045 4.304 4.350 -0.001 0.000 0.197 426 E C 1.315 177.700 176.600 -0.360 0.000 1.026 426 E CA 0.896 57.141 56.400 -0.257 0.000 0.862 426 E CB 0.562 30.055 29.700 -0.344 0.000 0.799 426 E HN 0.532 nan 8.360 nan 0.000 0.518 427 G N 1.040 109.675 108.800 -0.274 0.000 2.184 427 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.206 427 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.206 427 G C -0.009 174.783 174.900 -0.180 0.000 0.995 427 G CA 0.011 44.982 45.100 -0.215 0.000 0.651 427 G HN 0.429 nan 8.290 nan 0.000 0.511 428 H N 1.167 120.201 119.070 -0.059 0.000 2.707 428 H HA 0.469 5.025 4.556 -0.001 0.000 0.359 428 H C 0.307 175.601 175.328 -0.057 0.000 1.113 428 H CA 0.230 56.255 56.048 -0.038 0.000 1.422 428 H CB 0.661 30.407 29.762 -0.027 0.000 1.443 428 H HN 0.378 nan 8.280 nan 0.000 0.591 429 E N 1.955 122.240 120.200 0.141 0.000 2.200 429 E HA 0.239 4.588 4.350 -0.001 0.000 0.283 429 E C -0.682 175.952 176.600 0.056 0.000 1.015 429 E CA -0.732 55.682 56.400 0.024 0.000 0.819 429 E CB 1.356 31.140 29.700 0.140 0.000 1.081 429 E HN 0.322 nan 8.360 nan 0.000 0.397 430 V N 1.146 120.926 119.914 -0.223 0.000 2.435 430 V HA 0.515 4.635 4.120 -0.001 0.000 0.290 430 V C -1.109 174.857 176.094 -0.214 0.000 1.030 430 V CA -0.807 61.423 62.300 -0.117 0.000 0.881 430 V CB 0.302 31.796 31.823 -0.548 0.000 0.983 430 V HN 0.477 nan 8.190 nan 0.000 0.445 431 Y N 4.281 124.705 120.300 0.205 0.000 2.391 431 Y HA 0.687 5.236 4.550 -0.001 0.000 0.341 431 Y C -0.101 175.894 175.900 0.158 0.000 0.965 431 Y CA -1.366 56.850 58.100 0.194 0.000 1.067 431 Y CB 1.968 40.612 38.460 0.307 0.000 1.199 431 Y HN 0.486 nan 8.280 nan 0.000 0.450 432 I N 3.362 124.043 120.570 0.185 0.000 2.315 432 I HA 0.556 4.726 4.170 -0.001 0.000 0.291 432 I C 0.109 176.261 176.117 0.059 0.000 1.006 432 I CA -0.716 60.628 61.300 0.073 0.000 1.265 432 I CB 0.678 38.631 38.000 -0.078 0.000 1.387 432 I HN 0.719 nan 8.210 nan 0.000 0.475 433 A N 4.830 127.679 122.820 0.049 0.000 2.342 433 A HA 0.821 5.141 4.320 -0.001 0.000 0.323 433 A C -0.140 177.281 177.584 -0.273 0.000 1.125 433 A CA -0.351 51.646 52.037 -0.067 0.000 0.785 433 A CB 1.838 20.852 19.000 0.023 0.000 1.221 433 A HN 0.675 nan 8.150 nan 0.000 0.463 434 S N 0.197 115.473 115.700 -0.706 0.000 2.843 434 S HA 0.621 5.091 4.470 -0.001 0.000 0.301 434 S C 0.214 173.920 174.600 -1.490 0.000 1.206 434 S CA -0.381 57.163 58.200 -1.093 0.000 0.875 434 S CB 0.033 63.050 63.200 -0.304 0.000 1.248 434 S HN 0.495 nan 8.310 nan 0.000 0.555 435 F N 1.625 121.131 119.950 -0.739 0.000 2.102 435 F HA 0.195 4.722 4.527 -0.000 0.000 0.298 435 F C 1.278 176.946 175.800 -0.220 0.000 1.105 435 F CA 1.043 58.833 58.000 -0.349 0.000 1.239 435 F CB 0.065 39.036 39.000 -0.048 0.000 0.991 435 F HN 0.430 nan 8.300 nan 0.000 0.474 436 E N -1.176 119.039 120.200 0.024 0.000 2.416 436 E HA 0.383 4.733 4.350 -0.001 0.000 0.273 436 E C -0.500 176.088 176.600 -0.021 0.000 0.935 436 E CA -1.018 55.388 56.400 0.009 0.000 0.784 436 E CB 1.937 31.664 29.700 0.046 0.000 1.301 436 E HN -0.052 nan 8.360 nan 0.000 0.454 437 R N 0.235 120.729 120.500 -0.009 0.000 2.822 437 R HA 0.464 4.804 4.340 -0.001 0.000 0.277 437 R C 0.655 176.958 176.300 0.005 0.000 1.102 437 R CA 0.863 56.960 56.100 -0.005 0.000 1.207 437 R CB 0.238 30.542 30.300 0.006 0.000 1.139 437 R HN 0.813 nan 8.270 nan 0.000 0.557 438 G N -0.516 108.288 108.800 0.007 0.000 2.594 438 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 438 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 438 G C -0.637 174.272 174.900 0.015 0.000 1.163 438 G CA -0.190 44.918 45.100 0.013 0.000 1.074 438 G HN 0.841 nan 8.290 nan 0.000 0.589 439 T N -1.083 113.487 114.554 0.027 0.000 2.901 439 T HA 0.787 5.136 4.350 -0.001 0.000 0.293 439 T C -0.099 174.646 174.700 0.074 0.000 1.084 439 T CA -0.025 62.100 62.100 0.042 0.000 1.008 439 T CB 2.023 70.917 68.868 0.044 0.000 1.170 439 T HN 1.859 nan 8.240 nan 0.000 0.509 440 I N -1.352 119.293 120.570 0.125 0.000 2.828 440 I HA 0.795 4.964 4.170 -0.001 0.000 0.302 440 I C -1.049 175.246 176.117 0.295 0.000 1.101 440 I CA -1.048 60.376 61.300 0.206 0.000 1.031 440 I CB 2.588 40.748 38.000 0.267 0.000 1.231 440 I HN 0.600 nan 8.210 nan 0.000 0.427 441 T N 2.580 117.254 114.554 0.200 0.000 2.841 441 T HA 0.603 4.953 4.350 -0.001 0.000 0.283 441 T C 0.249 174.746 174.700 -0.339 0.000 1.000 441 T CA -0.523 61.603 62.100 0.044 0.000 0.977 441 T CB 1.705 70.568 68.868 -0.008 0.000 0.979 441 T HN 0.970 nan 8.240 nan 0.000 0.446 442 G N 0.984 109.298 108.800 -0.810 0.000 2.616 442 G HA2 0.282 4.242 3.960 -0.001 0.000 0.268 442 G HA3 0.282 4.242 3.960 -0.001 0.000 0.268 442 G C 0.793 175.399 174.900 -0.491 0.000 1.213 442 G CA -0.648 43.667 45.100 -1.307 0.000 0.926 442 G HN 0.757 nan 8.290 nan 0.000 0.523 443 K N -0.821 119.349 120.400 -0.382 0.000 2.160 443 K HA -0.124 4.196 4.320 -0.001 0.000 0.206 443 K C 1.536 177.940 176.600 -0.326 0.000 1.047 443 K CA 1.328 57.439 56.287 -0.294 0.000 0.930 443 K CB -0.063 32.269 32.500 -0.282 0.000 0.720 443 K HN 0.511 nan 8.250 nan 0.000 0.450 444 H N -1.469 117.544 119.070 -0.095 0.000 2.529 444 H HA 0.127 4.683 4.556 -0.000 0.000 0.277 444 H C 1.194 176.471 175.328 -0.085 0.000 1.004 444 H CA 0.788 56.815 56.048 -0.034 0.000 1.167 444 H CB 1.150 30.957 29.762 0.076 0.000 1.445 444 H HN 0.505 nan 8.280 nan 0.000 0.554 445 G N 0.624 109.399 108.800 -0.042 0.000 2.213 445 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.236 445 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.236 445 G C -0.150 174.693 174.900 -0.094 0.000 0.991 445 G CA -0.402 44.639 45.100 -0.099 0.000 0.629 445 G HN 0.349 nan 8.290 nan 0.000 0.517 446 Y N 1.778 122.085 120.300 0.012 0.000 2.511 446 Y HA 0.463 5.013 4.550 -0.000 0.000 0.332 446 Y C 1.078 177.048 175.900 0.116 0.000 1.177 446 Y CA 1.042 59.187 58.100 0.076 0.000 1.422 446 Y CB 1.255 39.800 38.460 0.142 0.000 1.271 446 Y HN 0.162 nan 8.280 nan 0.000 0.550 447 S N 3.495 119.351 115.700 0.261 0.000 2.475 447 S HA 0.767 5.237 4.470 -0.001 0.000 0.298 447 S C -1.042 173.668 174.600 0.184 0.000 1.119 447 S CA -0.674 57.650 58.200 0.205 0.000 1.085 447 S CB 0.380 63.642 63.200 0.103 0.000 1.028 447 S HN 0.592 nan 8.310 nan 0.000 0.489 448 V N 2.703 122.709 119.914 0.152 0.000 2.925 448 V HA 0.729 4.848 4.120 -0.001 0.000 0.311 448 V C -0.791 175.290 176.094 -0.022 0.000 1.104 448 V CA -1.293 61.004 62.300 -0.005 0.000 0.954 448 V CB 1.611 33.342 31.823 -0.154 0.000 1.022 448 V HN 0.980 nan 8.190 nan 0.000 0.427 449 K N 2.181 122.541 120.400 -0.067 0.000 2.144 449 K HA 0.741 5.061 4.320 -0.001 0.000 0.270 449 K C -0.797 175.770 176.600 -0.055 0.000 1.005 449 K CA -0.665 55.598 56.287 -0.040 0.000 0.932 449 K CB 1.782 34.263 32.500 -0.030 0.000 1.021 449 K HN 0.511 nan 8.250 nan 0.000 0.462 450 V N 3.332 123.229 119.914 -0.028 0.000 2.498 450 V HA -0.018 4.102 4.120 -0.001 0.000 0.279 450 V C 0.553 176.646 176.094 -0.002 0.000 1.048 450 V CA -0.354 61.927 62.300 -0.032 0.000 0.967 450 V CB 1.182 32.980 31.823 -0.041 0.000 0.988 450 V HN 0.882 nan 8.190 nan 0.000 0.473 451 D N 3.513 123.930 120.400 0.028 0.000 2.162 451 D HA 0.131 4.770 4.640 -0.001 0.000 0.205 451 D C 0.373 176.731 176.300 0.096 0.000 0.964 451 D CA 1.129 55.181 54.000 0.087 0.000 0.847 451 D CB 0.570 41.474 40.800 0.174 0.000 0.988 451 D HN 0.559 nan 8.370 nan 0.000 0.480 452 L N -2.287 118.975 121.223 0.065 0.000 2.622 452 L HA 0.492 4.832 4.340 -0.001 0.000 0.258 452 L C -0.468 176.372 176.870 -0.050 0.000 0.996 452 L CA -1.063 53.803 54.840 0.044 0.000 0.858 452 L CB 1.997 44.122 42.059 0.110 0.000 1.449 452 L HN -0.210 nan 8.230 nan 0.000 0.411 453 T N -2.476 112.043 114.554 -0.058 0.000 2.874 453 T HA 0.431 4.781 4.350 -0.001 0.000 0.281 453 T C 0.969 175.621 174.700 -0.080 0.000 0.994 453 T CA -0.289 61.717 62.100 -0.157 0.000 1.015 453 T CB 0.685 69.511 68.868 -0.071 0.000 1.028 453 T HN 0.536 nan 8.240 nan 0.000 0.523 454 F N 0.525 120.437 119.950 -0.063 0.000 2.091 454 F HA -0.156 4.371 4.527 -0.001 0.000 0.299 454 F C 2.505 178.282 175.800 -0.039 0.000 1.103 454 F CA 1.095 59.041 58.000 -0.091 0.000 1.228 454 F CB -0.307 38.601 39.000 -0.154 0.000 0.984 454 F HN 0.574 nan 8.300 nan 0.000 0.477 455 D N 0.416 120.922 120.400 0.177 0.000 2.182 455 D HA -0.161 4.479 4.640 -0.001 0.000 0.201 455 D C 1.693 178.045 176.300 0.087 0.000 0.986 455 D CA 1.319 55.387 54.000 0.113 0.000 0.847 455 D CB -0.371 40.486 40.800 0.094 0.000 0.942 455 D HN 0.345 nan 8.370 nan 0.000 0.467 456 K N 0.261 120.709 120.400 0.081 0.000 2.444 456 K HA 0.108 4.428 4.320 -0.001 0.000 0.193 456 K C 0.154 176.816 176.600 0.105 0.000 1.024 456 K CA -0.107 56.227 56.287 0.078 0.000 1.077 456 K CB 0.885 33.425 32.500 0.067 0.000 0.833 456 K HN -0.087 nan 8.250 nan 0.000 0.517 457 V N 2.523 122.505 119.914 0.113 0.000 2.461 457 V HA 0.056 4.176 4.120 -0.001 0.000 0.275 457 V C -0.289 175.894 176.094 0.148 0.000 1.047 457 V CA -0.737 61.648 62.300 0.142 0.000 0.955 457 V CB 0.911 32.764 31.823 0.050 0.000 0.988 457 V HN 0.213 nan 8.190 nan 0.000 0.471 458 N N 6.699 125.536 118.700 0.230 0.000 2.511 458 N HA 0.404 5.144 4.740 -0.001 0.000 0.249 458 N C -1.827 173.823 175.510 0.233 0.000 0.971 458 N CA -2.103 51.041 53.050 0.156 0.000 0.938 458 N CB 2.143 40.681 38.487 0.085 0.000 1.131 458 N HN 0.156 nan 8.380 nan 0.000 0.505 459 P HA -0.186 nan 4.420 nan 0.000 0.218 459 P C 0.553 177.950 177.300 0.161 0.000 1.152 459 P CA 1.235 64.436 63.100 0.168 0.000 0.857 459 P CB 0.345 32.088 31.700 0.073 0.000 0.787 460 E N -0.454 119.797 120.200 0.084 0.000 2.338 460 E HA -0.150 4.200 4.350 -0.001 0.000 0.197 460 E C 1.567 178.151 176.600 -0.027 0.000 1.007 460 E CA 0.850 57.266 56.400 0.027 0.000 0.849 460 E CB -0.473 29.230 29.700 0.005 0.000 0.774 460 E HN 0.525 nan 8.360 nan 0.000 0.506 461 E N -0.683 119.479 120.200 -0.064 0.000 2.442 461 E HA 0.044 4.394 4.350 -0.001 0.000 0.195 461 E C -0.231 176.006 176.600 -0.605 0.000 1.030 461 E CA 0.053 56.244 56.400 -0.349 0.000 0.869 461 E CB 0.230 29.621 29.700 -0.514 0.000 0.857 461 E HN 0.069 nan 8.360 nan 0.000 0.505 462 F N 0.049 119.947 119.950 -0.087 0.000 2.507 462 F HA 0.236 4.762 4.527 -0.000 0.000 0.327 462 F C 1.079 176.849 175.800 -0.050 0.000 1.068 462 F CA -0.927 57.024 58.000 -0.082 0.000 0.965 462 F CB 1.301 40.254 39.000 -0.078 0.000 1.192 462 F HN -0.223 nan 8.300 nan 0.000 0.476 463 D N 0.782 121.254 120.400 0.120 0.000 2.388 463 D HA 0.309 4.948 4.640 -0.001 0.000 0.208 463 D C 0.238 176.554 176.300 0.027 0.000 1.035 463 D CA 0.553 54.575 54.000 0.038 0.000 0.875 463 D CB 0.803 41.595 40.800 -0.014 0.000 0.984 463 D HN 0.423 nan 8.370 nan 0.000 0.508 464 A N 0.450 123.311 122.820 0.068 0.000 2.587 464 A HA 0.675 4.994 4.320 -0.001 0.000 0.293 464 A C -1.735 175.900 177.584 0.085 0.000 1.087 464 A CA -0.579 51.500 52.037 0.070 0.000 0.692 464 A CB 1.834 20.838 19.000 0.007 0.000 1.291 464 A HN 0.089 nan 8.150 nan 0.000 0.407 465 L N 1.271 122.549 121.223 0.092 0.000 2.381 465 L HA 0.760 5.099 4.340 -0.001 0.000 0.268 465 L C -1.554 175.222 176.870 -0.157 0.000 0.997 465 L CA -0.851 53.970 54.840 -0.032 0.000 0.818 465 L CB 2.081 44.142 42.059 0.003 0.000 1.310 465 L HN 0.550 nan 8.230 nan 0.000 0.416 466 V N 5.322 125.013 119.914 -0.371 0.000 2.588 466 V HA 0.442 4.562 4.120 -0.001 0.000 0.304 466 V C -0.369 175.603 176.094 -0.203 0.000 1.042 466 V CA -0.466 61.538 62.300 -0.493 0.000 0.877 466 V CB 2.012 33.149 31.823 -1.143 0.000 0.996 466 V HN 0.540 nan 8.190 nan 0.000 0.425 467 L N 6.769 128.008 121.223 0.027 0.000 2.384 467 L HA 0.453 4.793 4.340 -0.001 0.000 0.261 467 L C -2.595 174.390 176.870 0.191 0.000 1.024 467 L CA -1.513 53.394 54.840 0.111 0.000 0.899 467 L CB 1.717 43.834 42.059 0.096 0.000 1.243 467 L HN 0.413 nan 8.230 nan 0.000 0.449 468 P HA 0.155 nan 4.420 nan 0.000 0.272 468 P C 0.264 177.670 177.300 0.176 0.000 1.240 468 P CA -0.142 63.101 63.100 0.239 0.000 0.791 468 P CB 0.932 32.813 31.700 0.303 0.000 0.978 469 G N -0.764 108.122 108.800 0.144 0.000 2.630 469 G HA2 0.585 4.545 3.960 -0.001 0.000 0.223 469 G HA3 0.585 4.545 3.960 -0.001 0.000 0.223 469 G C 0.147 175.141 174.900 0.157 0.000 1.434 469 G CA -0.277 44.911 45.100 0.147 0.000 1.057 469 G HN 0.822 nan 8.290 nan 0.000 0.570 470 G N -1.326 107.523 108.800 0.083 0.000 2.512 470 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.210 470 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.210 470 G C 0.658 175.465 174.900 -0.154 0.000 1.295 470 G CA 0.312 45.401 45.100 -0.018 0.000 0.934 470 G HN 0.649 nan 8.290 nan 0.000 0.554 471 R N 0.370 120.796 120.500 -0.122 0.000 2.246 471 R HA 0.350 4.689 4.340 -0.001 0.000 0.199 471 R C 2.959 179.252 176.300 -0.011 0.000 0.984 471 R CA 1.234 57.252 56.100 -0.136 0.000 1.015 471 R CB -0.200 30.031 30.300 -0.114 0.000 0.930 471 R HN 0.703 nan 8.270 nan 0.000 0.475 472 A N 2.431 125.298 122.820 0.079 0.000 1.908 472 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 472 A C -0.501 177.186 177.584 0.171 0.000 1.181 472 A CA 1.180 53.323 52.037 0.176 0.000 0.627 472 A CB -1.251 17.911 19.000 0.269 0.000 0.818 472 A HN 0.122 nan 8.150 nan 0.000 0.445 473 P HA -0.171 nan 4.420 nan 0.000 0.216 473 P C 1.111 178.470 177.300 0.099 0.000 1.150 473 P CA 1.523 64.693 63.100 0.117 0.000 0.843 473 P CB -0.072 31.707 31.700 0.132 0.000 0.787 474 E N -1.206 119.042 120.200 0.080 0.000 2.338 474 E HA -0.119 4.230 4.350 -0.001 0.000 0.197 474 E C 1.947 178.599 176.600 0.088 0.000 1.007 474 E CA 0.582 57.021 56.400 0.065 0.000 0.849 474 E CB -0.033 29.685 29.700 0.029 0.000 0.774 474 E HN 0.257 nan 8.360 nan 0.000 0.506 475 R N -0.609 119.977 120.500 0.143 0.000 2.123 475 R HA 0.048 4.388 4.340 -0.001 0.000 0.209 475 R C 2.309 178.831 176.300 0.371 0.000 1.078 475 R CA 0.403 56.630 56.100 0.213 0.000 1.028 475 R CB 0.073 30.498 30.300 0.209 0.000 0.939 475 R HN 0.003 nan 8.270 nan 0.000 0.463 476 V N 2.864 122.974 119.914 0.326 0.000 2.407 476 V HA -0.252 3.868 4.120 -0.001 0.000 0.248 476 V C 2.387 178.473 176.094 -0.012 0.000 1.055 476 V CA 2.008 64.391 62.300 0.138 0.000 1.049 476 V CB -0.666 31.172 31.823 0.025 0.000 0.662 476 V HN 0.393 nan 8.190 nan 0.000 0.455 477 R N 0.528 121.041 120.500 0.021 0.000 2.328 477 R HA -0.033 4.307 4.340 -0.001 0.000 0.207 477 R C 1.637 177.936 176.300 -0.003 0.000 1.056 477 R CA 1.259 57.347 56.100 -0.021 0.000 1.016 477 R CB -0.399 29.900 30.300 -0.001 0.000 0.872 477 R HN 0.444 nan 8.270 nan 0.000 0.471 478 L N 0.626 121.882 121.223 0.054 0.000 2.607 478 L HA 0.157 4.496 4.340 -0.001 0.000 0.228 478 L C 0.519 177.436 176.870 0.077 0.000 1.123 478 L CA -0.229 54.649 54.840 0.063 0.000 0.890 478 L CB -0.100 42.010 42.059 0.085 0.000 1.103 478 L HN 0.222 nan 8.230 nan 0.000 0.468 479 N N 1.232 119.968 118.700 0.059 0.000 2.426 479 N HA -0.030 4.710 4.740 -0.001 0.000 0.257 479 N C 0.827 176.292 175.510 -0.075 0.000 1.002 479 N CA 0.096 53.170 53.050 0.040 0.000 0.942 479 N CB 1.509 39.990 38.487 -0.011 0.000 1.112 479 N HN 0.181 nan 8.380 nan 0.000 0.499 480 E N 3.419 123.605 120.200 -0.025 0.000 2.070 480 E HA -0.281 4.069 4.350 -0.001 0.000 0.197 480 E C 1.178 177.729 176.600 -0.082 0.000 1.004 480 E CA 1.460 57.834 56.400 -0.044 0.000 0.805 480 E CB 0.204 29.899 29.700 -0.010 0.000 0.744 480 E HN 0.452 nan 8.360 nan 0.000 0.451 481 K N 0.687 121.044 120.400 -0.072 0.000 2.026 481 K HA -0.106 4.214 4.320 -0.001 0.000 0.208 481 K C 1.832 178.306 176.600 -0.209 0.000 1.048 481 K CA 1.682 57.919 56.287 -0.082 0.000 0.929 481 K CB -0.697 31.804 32.500 0.002 0.000 0.713 481 K HN 0.207 nan 8.250 nan 0.000 0.439 482 A N 0.068 122.617 122.820 -0.451 0.000 1.883 482 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 482 A C 2.363 179.705 177.584 -0.404 0.000 1.186 482 A CA 2.059 53.647 52.037 -0.748 0.000 0.624 482 A CB -0.889 17.247 19.000 -1.439 0.000 0.822 482 A HN 0.138 nan 8.150 nan 0.000 0.444 483 V N 0.967 120.708 119.914 -0.289 0.000 2.407 483 V HA -0.237 3.883 4.120 -0.001 0.000 0.248 483 V C 2.992 179.000 176.094 -0.143 0.000 1.055 483 V CA 2.340 64.526 62.300 -0.190 0.000 1.049 483 V CB -0.912 30.827 31.823 -0.139 0.000 0.662 483 V HN 0.834 nan 8.190 nan 0.000 0.455 484 S N 0.008 115.636 115.700 -0.121 0.000 2.402 484 S HA -0.122 4.348 4.470 -0.001 0.000 0.229 484 S C 1.949 176.507 174.600 -0.070 0.000 1.021 484 S CA 1.427 59.581 58.200 -0.078 0.000 0.974 484 S CB -0.605 62.562 63.200 -0.054 0.000 0.800 484 S HN 0.536 nan 8.310 nan 0.000 0.484 485 I N 2.356 122.868 120.570 -0.097 0.000 2.179 485 I HA -0.162 4.008 4.170 -0.001 0.000 0.242 485 I C 3.127 179.207 176.117 -0.061 0.000 1.088 485 I CA 1.270 62.525 61.300 -0.075 0.000 1.357 485 I CB -0.729 37.204 38.000 -0.112 0.000 1.051 485 I HN 0.436 nan 8.210 nan 0.000 0.409 486 A N 0.713 123.477 122.820 -0.093 0.000 1.902 486 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 486 A C 2.430 179.999 177.584 -0.025 0.000 1.181 486 A CA 1.865 53.863 52.037 -0.065 0.000 0.623 486 A CB -0.677 18.253 19.000 -0.117 0.000 0.818 486 A HN 0.358 nan 8.150 nan 0.000 0.443 487 R N 0.235 120.701 120.500 -0.057 0.000 2.083 487 R HA -0.106 4.233 4.340 -0.001 0.000 0.237 487 R C 0.743 177.062 176.300 0.032 0.000 1.137 487 R CA 1.442 57.521 56.100 -0.034 0.000 0.951 487 R CB -0.266 29.999 30.300 -0.057 0.000 0.851 487 R HN 0.506 nan 8.270 nan 0.000 0.434 491 S N 0.793 116.614 115.700 0.201 0.000 2.382 491 S HA -0.176 4.294 4.470 -0.001 0.000 0.228 491 S C 1.365 175.973 174.600 0.014 0.000 1.027 491 S CA 1.790 60.056 58.200 0.110 0.000 0.991 491 S CB -0.385 62.866 63.200 0.085 0.000 0.823 491 S HN 0.496 nan 8.310 nan 0.000 0.469 492 E N 0.127 120.327 120.200 0.001 0.000 2.409 492 E HA 0.083 4.433 4.350 -0.001 0.000 0.198 492 E C 1.324 177.892 176.600 -0.053 0.000 1.024 492 E CA 0.351 56.740 56.400 -0.018 0.000 0.861 492 E CB -0.159 29.537 29.700 -0.006 0.000 0.788 492 E HN 0.578 nan 8.360 nan 0.000 0.521 493 G N 1.868 110.603 108.800 -0.109 0.000 2.141 493 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.242 493 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.242 493 G C -0.006 174.817 174.900 -0.128 0.000 0.982 493 G CA 0.005 45.016 45.100 -0.149 0.000 0.662 493 G HN 0.147 nan 8.290 nan 0.000 0.527 494 K N 0.753 121.094 120.400 -0.099 0.000 2.295 494 K HA 0.386 4.705 4.320 -0.001 0.000 0.270 494 K C -2.362 174.210 176.600 -0.046 0.000 1.011 494 K CA -1.656 54.597 56.287 -0.057 0.000 0.953 494 K CB 0.614 33.105 32.500 -0.014 0.000 0.956 494 K HN 0.013 nan 8.250 nan 0.000 0.477 495 P HA -0.027 nan 4.420 nan 0.000 0.264 495 P C -1.109 176.366 177.300 0.291 0.000 1.193 495 P CA 0.071 63.229 63.100 0.097 0.000 0.763 495 P CB 0.537 32.165 31.700 -0.120 0.000 0.810 496 V N 3.244 123.374 119.914 0.361 0.000 2.525 496 V HA 0.645 4.764 4.120 -0.001 0.000 0.299 496 V C -0.073 176.157 176.094 0.227 0.000 1.034 496 V CA -0.787 61.681 62.300 0.281 0.000 0.863 496 V CB 1.807 33.812 31.823 0.304 0.000 0.999 496 V HN 0.577 nan 8.190 nan 0.000 0.423 497 A N 3.815 126.483 122.820 -0.252 0.000 2.318 497 A HA 0.930 5.250 4.320 -0.001 0.000 0.324 497 A C 0.031 177.764 177.584 0.248 0.000 1.170 497 A CA -0.313 51.520 52.037 -0.339 0.000 0.810 497 A CB 1.316 19.328 19.000 -1.648 0.000 1.198 497 A HN 1.146 nan 8.150 nan 0.000 0.484 498 S N 1.941 117.962 115.700 0.534 0.000 2.570 498 S HA 0.850 5.319 4.470 -0.001 0.000 0.286 498 S C -0.728 173.889 174.600 0.028 0.000 1.099 498 S CA -0.582 57.840 58.200 0.372 0.000 0.913 498 S CB 1.410 64.868 63.200 0.431 0.000 1.085 498 S HN 1.212 nan 8.310 nan 0.000 0.480 499 I N 1.442 121.884 120.570 -0.212 0.000 2.841 499 I HA 0.520 4.689 4.170 -0.001 0.000 0.298 499 I C 0.486 176.493 176.117 -0.183 0.000 1.304 499 I CA -0.327 60.673 61.300 -0.499 0.000 1.019 499 I CB 1.462 38.715 38.000 -1.245 0.000 1.282 499 I HN 1.321 nan 8.210 nan 0.000 0.432 500 C N 4.177 123.414 119.300 -0.105 0.000 0.336 500 C HA -0.360 4.100 4.460 -0.001 0.000 0.023 500 C C 1.596 176.606 174.990 0.033 0.000 0.209 500 C CA 1.830 60.867 59.018 0.031 0.000 0.510 500 C CB -1.740 26.028 27.740 0.046 0.000 3.212 500 C HN 1.016 nan 8.230 nan 0.000 1.117 501 H N 0.876 119.968 119.070 0.036 0.000 2.539 501 H HA 0.240 4.795 4.556 -0.001 0.000 0.267 501 H C 1.852 177.220 175.328 0.066 0.000 0.982 501 H CA 1.325 57.407 56.048 0.057 0.000 1.146 501 H CB -0.447 29.319 29.762 0.005 0.000 1.382 501 H HN 0.766 nan 8.280 nan 0.000 0.577 502 G N 2.106 110.999 108.800 0.154 0.000 2.505 502 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.220 502 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.220 502 G C -0.429 174.536 174.900 0.109 0.000 1.145 502 G CA 0.613 45.790 45.100 0.127 0.000 0.761 502 G HN 0.377 nan 8.290 nan 0.000 0.571 503 P HA -0.054 nan 4.420 nan 0.000 0.239 503 P C 1.249 178.568 177.300 0.032 0.000 1.184 503 P CA 0.748 63.910 63.100 0.104 0.000 0.760 503 P CB 0.019 31.869 31.700 0.250 0.000 0.884 504 Q N -0.364 119.473 119.800 0.061 0.000 2.226 504 Q HA -0.067 4.273 4.340 -0.001 0.000 0.204 504 Q C 2.174 178.166 176.000 -0.013 0.000 0.975 504 Q CA 0.995 56.822 55.803 0.041 0.000 0.866 504 Q CB -0.429 28.364 28.738 0.092 0.000 0.915 504 Q HN 0.359 nan 8.270 nan 0.000 0.440 505 I N 0.219 120.773 120.570 -0.026 0.000 2.353 505 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 505 I C 1.929 177.958 176.117 -0.146 0.000 1.119 505 I CA 0.900 62.154 61.300 -0.077 0.000 1.417 505 I CB -0.077 37.879 38.000 -0.073 0.000 1.078 505 I HN 0.198 nan 8.210 nan 0.000 0.421 506 L N 0.193 121.298 121.223 -0.196 0.000 2.156 506 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 506 L C 2.462 179.136 176.870 -0.326 0.000 1.095 506 L CA 1.091 55.709 54.840 -0.371 0.000 0.770 506 L CB -0.345 41.367 42.059 -0.579 0.000 0.914 506 L HN 0.205 nan 8.230 nan 0.000 0.439 507 I N -0.554 119.895 120.570 -0.201 0.000 2.142 507 I HA -0.284 3.886 4.170 -0.001 0.000 0.240 507 I C 2.548 178.588 176.117 -0.127 0.000 1.078 507 I CA 1.331 62.545 61.300 -0.143 0.000 1.343 507 I CB -0.220 37.742 38.000 -0.064 0.000 1.046 507 I HN 0.163 nan 8.210 nan 0.000 0.405 508 S N 0.669 116.305 115.700 -0.106 0.000 2.419 508 S HA -0.091 4.379 4.470 -0.001 0.000 0.233 508 S C 2.048 176.582 174.600 -0.111 0.000 1.016 508 S CA 1.134 59.281 58.200 -0.089 0.000 0.974 508 S CB -0.233 62.925 63.200 -0.070 0.000 0.786 508 S HN 0.540 nan 8.310 nan 0.000 0.492 509 A N 0.602 123.328 122.820 -0.155 0.000 2.167 509 A HA 0.426 4.746 4.320 -0.001 0.000 0.214 509 A C 1.691 179.181 177.584 -0.157 0.000 1.151 509 A CA 0.825 52.765 52.037 -0.162 0.000 0.735 509 A CB -0.895 17.979 19.000 -0.211 0.000 0.802 509 A HN 0.901 nan 8.150 nan 0.000 0.467 510 G N -0.933 107.767 108.800 -0.167 0.000 2.221 510 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.265 510 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.265 510 G C 0.760 175.560 174.900 -0.166 0.000 1.041 510 G CA 0.964 45.980 45.100 -0.140 0.000 0.807 510 G HN 1.610 nan 8.290 nan 0.000 0.502 511 V N -3.014 116.726 119.914 -0.291 0.000 3.578 511 V HA 0.492 4.611 4.120 -0.001 0.000 0.290 511 V C 1.973 177.840 176.094 -0.378 0.000 1.376 511 V CA 0.975 63.079 62.300 -0.326 0.000 1.083 511 V CB -0.010 31.504 31.823 -0.514 0.000 0.911 511 V HN 0.315 nan 8.190 nan 0.000 0.433 512 L N 0.200 121.195 121.223 -0.379 0.000 2.591 512 L HA 0.296 4.636 4.340 -0.001 0.000 0.228 512 L C 1.524 178.356 176.870 -0.065 0.000 1.133 512 L CA -0.003 54.662 54.840 -0.291 0.000 0.880 512 L CB -0.197 41.662 42.059 -0.333 0.000 1.033 512 L HN 0.246 nan 8.230 nan 0.000 0.450 513 R N 1.460 121.932 120.500 -0.047 0.000 2.473 513 R HA 0.088 4.428 4.340 -0.001 0.000 0.315 513 R C 1.032 177.360 176.300 0.047 0.000 0.972 513 R CA 1.031 57.135 56.100 0.006 0.000 1.047 513 R CB 0.010 30.308 30.300 -0.004 0.000 0.932 513 R HN 0.345 nan 8.270 nan 0.000 0.411 514 G N 3.601 112.443 108.800 0.069 0.000 2.159 514 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.256 514 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.256 514 G C -0.024 174.953 174.900 0.128 0.000 0.977 514 G CA 0.003 45.155 45.100 0.086 0.000 0.652 514 G HN 0.541 nan 8.290 nan 0.000 0.531 515 R N 0.007 120.613 120.500 0.177 0.000 2.608 515 R HA 0.725 5.064 4.340 -0.001 0.000 0.255 515 R C 0.157 176.653 176.300 0.326 0.000 1.086 515 R CA -0.680 55.596 56.100 0.293 0.000 1.125 515 R CB 0.842 31.382 30.300 0.401 0.000 1.193 515 R HN 0.341 nan 8.270 nan 0.000 0.553 516 K N -0.135 120.468 120.400 0.339 0.000 2.426 516 K HA 0.591 4.911 4.320 -0.001 0.000 0.254 516 K C -0.745 175.792 176.600 -0.104 0.000 0.936 516 K CA -0.431 55.941 56.287 0.142 0.000 0.801 516 K CB 1.670 34.196 32.500 0.043 0.000 1.139 516 K HN 0.782 nan 8.250 nan 0.000 0.424 517 G N 0.703 109.346 108.800 -0.262 0.000 2.490 517 G HA2 0.369 4.329 3.960 -0.001 0.000 0.308 517 G HA3 0.369 4.329 3.960 -0.001 0.000 0.308 517 G C -1.428 173.126 174.900 -0.577 0.000 1.286 517 G CA -0.337 44.313 45.100 -0.751 0.000 0.825 517 G HN 0.543 nan 8.290 nan 0.000 0.479 518 T N -1.773 112.425 114.554 -0.593 0.000 2.654 518 T HA 0.869 5.218 4.350 -0.001 0.000 0.289 518 T C -0.407 174.222 174.700 -0.119 0.000 1.062 518 T CA 0.826 62.512 62.100 -0.690 0.000 1.041 518 T CB 1.336 69.729 68.868 -0.793 0.000 1.417 518 T HN 2.253 nan 8.240 nan 0.000 0.510 519 S N -0.061 115.713 115.700 0.124 0.000 2.654 519 S HA 0.377 4.847 4.470 -0.001 0.000 0.267 519 S C -1.637 173.139 174.600 0.294 0.000 1.151 519 S CA -0.862 57.483 58.200 0.242 0.000 0.873 519 S CB -0.070 63.335 63.200 0.342 0.000 1.181 519 S HN 0.940 nan 8.310 nan 0.000 0.489 520 Y N 3.325 123.641 120.300 0.027 0.000 2.717 520 Y HA 0.332 4.882 4.550 -0.001 0.000 0.330 520 Y C -1.944 173.980 175.900 0.040 0.000 1.217 520 Y CA -0.907 57.174 58.100 -0.031 0.000 1.506 520 Y CB 0.541 38.838 38.460 -0.271 0.000 1.268 520 Y HN 0.456 nan 8.280 nan 0.000 0.561 521 P HA -0.141 nan 4.420 nan 0.000 0.217 521 P C 1.426 178.379 177.300 -0.578 0.000 1.148 521 P CA 2.315 65.171 63.100 -0.407 0.000 0.828 521 P CB 0.089 31.603 31.700 -0.309 0.000 0.783 522 G N 0.351 108.655 108.800 -0.827 0.000 2.479 522 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.220 522 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.220 522 G C 1.155 175.981 174.900 -0.123 0.000 1.115 522 G CA 0.663 45.570 45.100 -0.322 0.000 0.757 522 G HN 0.458 nan 8.290 nan 0.000 0.560 523 I N -1.703 118.788 120.570 -0.132 0.000 3.877 523 I HA 0.363 4.532 4.170 -0.001 0.000 0.332 523 I C 1.916 177.898 176.117 -0.224 0.000 1.525 523 I CA -0.132 61.106 61.300 -0.103 0.000 1.146 523 I CB 0.331 38.317 38.000 -0.024 0.000 1.137 523 I HN 0.112 nan 8.210 nan 0.000 0.424 524 K N 0.372 120.472 120.400 -0.499 0.000 2.103 524 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 524 K C 0.981 177.286 176.600 -0.492 0.000 1.048 524 K CA 1.853 57.582 56.287 -0.931 0.000 0.930 524 K CB -0.376 31.086 32.500 -1.730 0.000 0.716 524 K HN 0.252 nan 8.250 nan 0.000 0.444 525 D N 1.506 121.711 120.400 -0.325 0.000 2.178 525 D HA -0.065 4.575 4.640 -0.001 0.000 0.201 525 D C 0.276 176.515 176.300 -0.103 0.000 0.980 525 D CA 0.882 54.773 54.000 -0.181 0.000 0.842 525 D CB -0.147 40.570 40.800 -0.138 0.000 0.948 525 D HN 0.328 nan 8.370 nan 0.000 0.472 529 N N 1.868 120.571 118.700 0.005 0.000 2.364 529 N HA -0.053 4.686 4.740 -0.001 0.000 0.183 529 N C 1.527 177.040 175.510 0.005 0.000 1.022 529 N CA 1.118 54.168 53.050 0.001 0.000 0.883 529 N CB 0.077 38.558 38.487 -0.011 0.000 0.965 529 N HN 0.392 nan 8.380 nan 0.000 0.438 530 A N 0.175 123.002 122.820 0.011 0.000 2.251 530 A HA 0.356 4.676 4.320 -0.001 0.000 0.209 530 A C 1.494 179.083 177.584 0.009 0.000 1.187 530 A CA 0.691 52.727 52.037 -0.001 0.000 0.823 530 A CB -0.008 18.983 19.000 -0.014 0.000 0.846 530 A HN 0.302 nan 8.150 nan 0.000 0.486 531 G N -1.619 107.202 108.800 0.035 0.000 2.138 531 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.193 531 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.193 531 G C 0.005 174.958 174.900 0.089 0.000 0.998 531 G CA -0.039 45.090 45.100 0.049 0.000 0.668 531 G HN 0.689 nan 8.290 nan 0.000 0.516 532 V N 0.760 120.750 119.914 0.127 0.000 2.509 532 V HA 0.396 4.516 4.120 -0.001 0.000 0.284 532 V C 0.613 176.829 176.094 0.203 0.000 1.047 532 V CA -0.449 61.975 62.300 0.206 0.000 0.952 532 V CB 1.683 33.690 31.823 0.307 0.000 0.988 532 V HN 0.356 nan 8.190 nan 0.000 0.469 533 E N 3.707 124.018 120.200 0.185 0.000 1.941 533 E HA 0.091 4.441 4.350 -0.001 0.000 0.275 533 E C -0.923 175.779 176.600 0.169 0.000 1.113 533 E CA -0.258 56.233 56.400 0.151 0.000 0.878 533 E CB 0.639 30.398 29.700 0.098 0.000 1.070 533 E HN 0.640 nan 8.360 nan 0.000 0.399 534 W N 4.279 125.595 121.300 0.028 0.000 2.304 534 W HA 0.172 4.832 4.660 -0.000 0.000 0.313 534 W C -0.811 175.695 176.519 -0.021 0.000 1.323 534 W CA -0.204 57.144 57.345 0.005 0.000 1.223 534 W CB 0.562 30.023 29.460 0.001 0.000 1.237 534 W HN 0.143 nan 8.180 nan 0.000 0.535 535 V N 6.510 126.055 119.914 -0.615 0.000 2.459 535 V HA 0.086 4.206 4.120 -0.001 0.000 0.295 535 V C -0.290 175.205 176.094 -0.997 0.000 1.029 535 V CA -0.855 61.119 62.300 -0.543 0.000 0.874 535 V CB 1.719 33.314 31.823 -0.380 0.000 0.985 535 V HN 0.352 nan 8.190 nan 0.000 0.438 536 D N 3.702 123.772 120.400 -0.551 0.000 2.631 536 D HA 0.544 5.184 4.640 -0.001 0.000 0.227 536 D C -0.064 176.075 176.300 -0.268 0.000 1.146 536 D CA 0.223 53.968 54.000 -0.426 0.000 1.009 536 D CB 0.511 41.329 40.800 0.029 0.000 1.057 536 D HN 0.766 nan 8.370 nan 0.000 0.509 537 A N 2.108 124.723 122.820 -0.342 0.000 2.454 537 A HA 0.407 4.726 4.320 -0.001 0.000 0.302 537 A C 1.108 178.567 177.584 -0.207 0.000 1.079 537 A CA -0.617 51.289 52.037 -0.219 0.000 0.731 537 A CB 1.094 19.968 19.000 -0.210 0.000 1.299 537 A HN 0.362 nan 8.150 nan 0.000 0.413 538 E N 0.389 120.505 120.200 -0.141 0.000 2.204 538 E HA -0.004 4.346 4.350 -0.001 0.000 0.195 538 E C 0.257 176.756 176.600 -0.167 0.000 0.990 538 E CA 1.707 58.025 56.400 -0.136 0.000 0.821 538 E CB 0.054 29.691 29.700 -0.105 0.000 0.750 538 E HN 0.597 nan 8.360 nan 0.000 0.477 539 V N 0.525 120.340 119.914 -0.165 0.000 2.969 539 V HA 0.384 4.504 4.120 -0.001 0.000 0.304 539 V C -1.592 174.400 176.094 -0.170 0.000 1.192 539 V CA -0.868 61.349 62.300 -0.139 0.000 0.962 539 V CB 2.410 34.188 31.823 -0.075 0.000 1.045 539 V HN 0.066 nan 8.190 nan 0.000 0.428 540 V N 5.993 125.779 119.914 -0.213 0.000 2.709 540 V HA 0.638 4.758 4.120 -0.001 0.000 0.308 540 V C -0.695 175.260 176.094 -0.231 0.000 1.062 540 V CA -0.649 61.500 62.300 -0.252 0.000 0.901 540 V CB 2.146 33.741 31.823 -0.380 0.000 1.003 540 V HN 0.675 nan 8.190 nan 0.000 0.425 541 V N 2.935 122.756 119.914 -0.156 0.000 2.407 541 V HA 0.480 4.599 4.120 -0.001 0.000 0.291 541 V C -0.879 175.172 176.094 -0.072 0.000 1.018 541 V CA -0.308 61.934 62.300 -0.097 0.000 0.842 541 V CB 1.671 33.469 31.823 -0.042 0.000 0.996 541 V HN 0.978 nan 8.190 nan 0.000 0.426 542 D N 4.050 124.427 120.400 -0.038 0.000 2.404 542 D HA 0.569 5.208 4.640 -0.001 0.000 0.267 542 D C 0.772 177.136 176.300 0.106 0.000 1.194 542 D CA 0.974 55.005 54.000 0.050 0.000 0.910 542 D CB 0.956 41.826 40.800 0.116 0.000 1.090 542 D HN 0.778 nan 8.370 nan 0.000 0.511 543 G N 4.278 113.108 108.800 0.050 0.000 2.596 543 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.304 543 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.304 543 G C 1.041 175.956 174.900 0.025 0.000 1.189 543 G CA 0.502 45.618 45.100 0.027 0.000 0.986 543 G HN 0.642 nan 8.290 nan 0.000 0.548 544 N N 0.229 118.923 118.700 -0.011 0.000 2.467 544 N HA 0.035 4.775 4.740 -0.001 0.000 0.184 544 N C 0.634 176.218 175.510 0.123 0.000 1.106 544 N CA 1.193 54.232 53.050 -0.019 0.000 0.892 544 N CB 0.102 38.493 38.487 -0.159 0.000 0.969 544 N HN 0.611 nan 8.380 nan 0.000 0.454 545 W N 2.169 123.438 121.300 -0.052 0.000 2.308 545 W HA 0.503 5.163 4.660 -0.001 0.000 0.311 545 W C -1.236 175.358 176.519 0.124 0.000 1.088 545 W CA -1.342 56.056 57.345 0.088 0.000 1.309 545 W CB 0.504 30.098 29.460 0.224 0.000 1.229 545 W HN -0.278 nan 8.180 nan 0.000 0.427 546 V N 7.111 127.131 119.914 0.177 0.000 2.347 546 V HA 0.443 4.563 4.120 -0.001 0.000 0.280 546 V C 0.055 176.135 176.094 -0.022 0.000 1.021 546 V CA -0.609 61.701 62.300 0.017 0.000 0.847 546 V CB 0.748 32.679 31.823 0.180 0.000 0.990 546 V HN 0.539 nan 8.190 nan 0.000 0.444 547 S N 3.511 119.042 115.700 -0.280 0.000 2.542 547 S HA 0.880 5.349 4.470 -0.001 0.000 0.293 547 S C -0.531 173.943 174.600 -0.209 0.000 1.089 547 S CA -0.659 57.397 58.200 -0.239 0.000 0.961 547 S CB 2.221 65.049 63.200 -0.621 0.000 1.062 547 S HN 0.516 nan 8.310 nan 0.000 0.483 548 S N 0.313 115.823 115.700 -0.317 0.000 2.697 548 S HA 0.559 5.029 4.470 -0.001 0.000 0.289 548 S C 0.491 174.905 174.600 -0.310 0.000 1.149 548 S CA -1.056 56.925 58.200 -0.365 0.000 0.850 548 S CB 1.934 64.819 63.200 -0.525 0.000 1.151 548 S HN 0.792 nan 8.310 nan 0.000 0.491 549 R N 0.041 120.411 120.500 -0.216 0.000 2.056 549 R HA 0.359 4.699 4.340 -0.001 0.000 0.215 549 R C 0.386 176.673 176.300 -0.021 0.000 1.205 549 R CA 0.534 56.587 56.100 -0.078 0.000 1.020 549 R CB -0.262 30.021 30.300 -0.028 0.000 0.911 549 R HN 0.518 nan 8.270 nan 0.000 0.451 550 V N -3.055 116.837 119.914 -0.036 0.000 3.158 550 V HA 0.407 4.527 4.120 -0.001 0.000 0.311 550 V C -2.403 173.668 176.094 -0.038 0.000 1.181 550 V CA -2.215 60.095 62.300 0.016 0.000 1.054 550 V CB 2.214 34.091 31.823 0.091 0.000 1.085 550 V HN -0.107 nan 8.190 nan 0.000 0.446 551 P HA -0.107 nan 4.420 nan 0.000 0.218 551 P C 1.456 178.751 177.300 -0.008 0.000 1.146 551 P CA 2.397 65.488 63.100 -0.015 0.000 0.813 551 P CB 0.012 31.718 31.700 0.010 0.000 0.778 552 A N -0.422 122.411 122.820 0.021 0.000 2.125 552 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 552 A C 1.590 179.242 177.584 0.113 0.000 1.156 552 A CA 1.585 53.658 52.037 0.060 0.000 0.671 552 A CB -0.938 18.099 19.000 0.062 0.000 0.794 552 A HN 0.117 nan 8.150 nan 0.000 0.459 553 D N -0.338 120.077 120.400 0.026 0.000 2.339 553 D HA 0.093 4.732 4.640 -0.001 0.000 0.217 553 D C 1.718 177.986 176.300 -0.053 0.000 1.050 553 D CA 0.009 53.984 54.000 -0.043 0.000 0.856 553 D CB -0.096 40.633 40.800 -0.119 0.000 0.922 553 D HN 0.429 nan 8.370 nan 0.000 0.518 554 L N 0.692 121.918 121.223 0.005 0.000 2.010 554 L HA -0.297 4.042 4.340 -0.001 0.000 0.219 554 L C 2.646 179.561 176.870 0.075 0.000 1.077 554 L CA 1.830 56.683 54.840 0.022 0.000 0.773 554 L CB -0.924 40.925 42.059 -0.350 0.000 0.892 554 L HN 0.226 nan 8.230 nan 0.000 0.436 555 Y N -0.588 119.693 120.300 -0.031 0.000 2.128 555 Y HA -0.206 4.343 4.550 -0.001 0.000 0.284 555 Y C 2.437 178.429 175.900 0.153 0.000 1.154 555 Y CA 1.077 59.228 58.100 0.085 0.000 1.149 555 Y CB -0.952 37.534 38.460 0.044 0.000 0.976 555 Y HN 0.038 nan 8.280 nan 0.000 0.505 556 A N 0.350 122.614 122.820 -0.926 0.000 1.929 556 A HA -0.046 4.274 4.320 -0.001 0.000 0.216 556 A C 1.142 178.671 177.584 -0.093 0.000 1.176 556 A CA 0.546 52.240 52.037 -0.573 0.000 0.628 556 A CB -1.273 17.282 19.000 -0.743 0.000 0.816 556 A HN 0.681 nan 8.150 nan 0.000 0.444 560 E N 0.591 120.813 120.200 0.037 0.000 2.112 560 E HA -0.050 4.300 4.350 -0.001 0.000 0.190 560 E C 1.506 178.137 176.600 0.052 0.000 0.979 560 E CA 0.986 57.406 56.400 0.032 0.000 0.814 560 E CB -0.202 29.517 29.700 0.031 0.000 0.762 560 E HN 0.214 nan 8.360 nan 0.000 0.460 561 F N 1.471 121.332 119.950 -0.149 0.000 2.146 561 F HA -0.156 4.370 4.527 -0.000 0.000 0.298 561 F C 2.220 177.940 175.800 -0.133 0.000 1.096 561 F CA 0.654 58.541 58.000 -0.189 0.000 1.275 561 F CB -0.272 38.508 39.000 -0.367 0.000 1.008 561 F HN -0.217 nan 8.300 nan 0.000 0.480 562 V N 0.555 120.434 119.914 -0.058 0.000 2.332 562 V HA -0.343 3.776 4.120 -0.001 0.000 0.248 562 V C 2.359 178.389 176.094 -0.106 0.000 1.055 562 V CA 2.189 64.439 62.300 -0.083 0.000 1.038 562 V CB -0.670 31.156 31.823 0.005 0.000 0.651 562 V HN 0.270 nan 8.190 nan 0.000 0.450 563 K N -0.367 119.989 120.400 -0.074 0.000 2.063 563 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 563 K C 2.170 178.704 176.600 -0.111 0.000 1.048 563 K CA 1.378 57.626 56.287 -0.066 0.000 0.928 563 K CB -0.328 32.150 32.500 -0.037 0.000 0.713 563 K HN 0.343 nan 8.250 nan 0.000 0.442 564 L N 1.028 122.148 121.223 -0.171 0.000 2.083 564 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 564 L C 2.020 178.726 176.870 -0.272 0.000 1.083 564 L CA 1.156 55.868 54.840 -0.214 0.000 0.752 564 L CB -0.085 41.818 42.059 -0.260 0.000 0.899 564 L HN 0.238 nan 8.230 nan 0.000 0.433 565 L N -1.048 119.955 121.223 -0.367 0.000 2.418 565 L HA -0.044 4.296 4.340 -0.001 0.000 0.218 565 L C 1.293 178.099 176.870 -0.106 0.000 1.125 565 L CA 0.118 54.767 54.840 -0.319 0.000 0.835 565 L CB -0.339 41.421 42.059 -0.498 0.000 0.953 565 L HN 0.150 nan 8.230 nan 0.000 0.454 566 K N 0.000 120.355 120.400 -0.075 0.000 2.780 566 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 566 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 566 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 566 K HN 0.000 nan 8.250 nan 0.000 0.543