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 1yml_1_A DATA FIRST_RESID 376 DATA SEQUENCE MELIGDYSKA FLLQTVDGKH QDLKYISPET MVALLTGKFS NIVDKFVIVD DATA SEQUENCE CRYPYEYEGG HIKTAVNLPL ERDAESFLLK SPIAPXXXXK RVILIFHXEF DATA SEQUENCE SSERGPRMCR FIRERDRAVN DYPSLYYPEM YILKGGYKEF FPQHPNFCEP DATA SEQUENCE QDYRPMNHEA FKDELKTFRL KTRSW 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 376 M HA 0.000 nan 4.480 nan 0.000 0.227 376 M C 0.000 176.375 176.300 0.126 0.000 1.140 376 M CA 0.000 55.350 55.300 0.083 0.000 0.988 376 M CB 0.000 32.652 32.600 0.087 0.000 1.302 377 E N 3.835 124.122 120.200 0.146 0.000 2.425 377 E HA 0.279 4.638 4.350 0.016 0.000 0.258 377 E C -1.050 175.725 176.600 0.292 0.000 1.151 377 E CA -0.227 56.286 56.400 0.187 0.000 0.958 377 E CB 0.680 30.497 29.700 0.194 0.000 0.968 377 E HN 0.723 nan 8.360 nan 0.000 0.451 378 L N 0.968 122.325 121.223 0.223 0.000 2.479 378 L HA 0.272 4.622 4.340 0.016 0.000 0.248 378 L C 1.213 178.104 176.870 0.034 0.000 1.205 378 L CA -0.806 54.118 54.840 0.139 0.000 0.817 378 L CB -0.010 42.139 42.059 0.150 0.000 1.162 378 L HN 0.579 nan 8.230 nan 0.000 0.486 379 I N -1.704 118.647 120.570 -0.365 0.000 3.378 379 I HA 0.196 4.376 4.170 0.016 0.000 0.284 379 I C 1.580 177.490 176.117 -0.344 0.000 1.157 379 I CA -0.068 60.812 61.300 -0.700 0.000 1.193 379 I CB 0.073 37.581 38.000 -0.821 0.000 1.461 379 I HN 0.664 nan 8.210 nan 0.000 0.674 380 G N 1.542 110.130 108.800 -0.355 0.000 2.545 380 G HA2 -0.326 3.644 3.960 0.016 0.000 0.222 380 G HA3 -0.326 3.644 3.960 0.016 0.000 0.222 380 G C 0.889 175.291 174.900 -0.830 0.000 1.126 380 G CA 1.344 46.199 45.100 -0.408 0.000 0.754 380 G HN 0.971 nan 8.290 nan 0.000 0.583 381 D N -1.865 118.116 120.400 -0.699 0.000 2.363 381 D HA 0.054 4.704 4.640 0.016 0.000 0.214 381 D C 0.203 176.128 176.300 -0.625 0.000 1.093 381 D CA -1.003 52.553 54.000 -0.741 0.000 0.837 381 D CB -0.502 40.038 40.800 -0.433 0.000 0.948 381 D HN 0.392 nan 8.370 nan 0.000 0.507 382 Y N 0.301 120.498 120.300 -0.171 0.000 3.825 382 Y HA -0.286 4.274 4.550 0.016 0.000 0.221 382 Y C 1.698 177.530 175.900 -0.113 0.000 1.195 382 Y CA 0.201 58.225 58.100 -0.126 0.000 1.699 382 Y CB -2.977 35.419 38.460 -0.108 0.000 1.531 382 Y HN 0.286 nan 8.280 nan 0.000 0.640 383 S N -0.961 114.700 115.700 -0.065 0.000 2.456 383 S HA 0.218 4.698 4.470 0.016 0.000 0.224 383 S C 0.659 175.232 174.600 -0.045 0.000 1.035 383 S CA 0.702 58.865 58.200 -0.062 0.000 0.940 383 S CB 0.760 63.897 63.200 -0.107 0.000 0.799 383 S HN 0.652 nan 8.310 nan 0.000 0.508 384 K N -0.658 119.703 120.400 -0.064 0.000 2.672 384 K HA 0.707 5.037 4.320 0.016 0.000 0.295 384 K C -1.198 175.364 176.600 -0.064 0.000 1.042 384 K CA -0.834 55.425 56.287 -0.046 0.000 0.869 384 K CB 0.779 33.249 32.500 -0.050 0.000 1.541 384 K HN 0.064 nan 8.250 nan 0.000 0.396 385 A N 0.758 123.571 122.820 -0.010 0.000 2.346 385 A HA 0.518 4.848 4.320 0.016 0.000 0.252 385 A C -0.674 176.915 177.584 0.008 0.000 1.089 385 A CA -0.462 51.600 52.037 0.043 0.000 0.797 385 A CB -0.328 18.730 19.000 0.096 0.000 1.047 385 A HN 0.443 nan 8.150 nan 0.000 0.494 386 F N 0.292 120.270 119.950 0.048 0.000 2.563 386 F HA 0.126 4.663 4.527 0.017 0.000 0.363 386 F C 1.336 177.185 175.800 0.081 0.000 1.123 386 F CA 0.335 58.380 58.000 0.075 0.000 1.307 386 F CB 0.720 39.783 39.000 0.106 0.000 1.115 386 F HN 0.540 nan 8.300 nan 0.000 0.592 387 L N 3.745 125.104 121.223 0.226 0.000 2.162 387 L HA 0.139 4.488 4.340 0.016 0.000 0.205 387 L C 0.277 177.126 176.870 -0.035 0.000 1.086 387 L CA 1.348 56.221 54.840 0.055 0.000 0.778 387 L CB -0.129 41.885 42.059 -0.077 0.000 0.928 387 L HN 0.351 nan 8.230 nan 0.000 0.446 388 L N 0.257 121.456 121.223 -0.039 0.000 2.357 388 L HA 0.280 4.630 4.340 0.016 0.000 0.273 388 L C 0.182 177.024 176.870 -0.047 0.000 1.080 388 L CA -0.539 54.162 54.840 -0.231 0.000 0.803 388 L CB 0.674 42.345 42.059 -0.646 0.000 1.174 388 L HN 0.084 nan 8.230 nan 0.000 0.443 389 Q N 1.334 121.109 119.800 -0.042 0.000 2.337 389 Q HA 0.200 4.550 4.340 0.016 0.000 0.270 389 Q C -0.091 175.901 176.000 -0.014 0.000 1.002 389 Q CA -0.053 55.755 55.803 0.009 0.000 0.888 389 Q CB 1.016 29.771 28.738 0.028 0.000 1.222 389 Q HN 0.697 nan 8.270 nan 0.000 0.400 390 T N -1.731 112.836 114.554 0.022 0.000 2.950 390 T HA 0.719 5.079 4.350 0.016 0.000 0.288 390 T C -0.055 174.669 174.700 0.040 0.000 1.035 390 T CA -0.920 61.205 62.100 0.042 0.000 1.028 390 T CB 1.392 70.295 68.868 0.060 0.000 1.109 390 T HN 0.428 nan 8.240 nan 0.000 0.514 391 V N -1.535 118.419 119.914 0.066 0.000 3.074 391 V HA 0.697 4.827 4.120 0.016 0.000 0.314 391 V C -0.649 175.448 176.094 0.005 0.000 1.117 391 V CA -1.202 61.117 62.300 0.031 0.000 1.014 391 V CB 1.602 33.440 31.823 0.024 0.000 1.057 391 V HN 0.954 nan 8.190 nan 0.000 0.438 392 D N 0.928 121.289 120.400 -0.066 0.000 2.382 392 D HA 0.609 5.259 4.640 0.016 0.000 0.245 392 D C 0.238 176.321 176.300 -0.362 0.000 1.120 392 D CA 1.306 55.217 54.000 -0.149 0.000 0.890 392 D CB 1.277 42.007 40.800 -0.116 0.000 1.201 392 D HN 1.153 nan 8.370 nan 0.000 0.433 393 G N 2.163 110.577 108.800 -0.644 0.000 2.733 393 G HA2 0.207 4.177 3.960 0.016 0.000 0.288 393 G HA3 0.207 4.177 3.960 0.016 0.000 0.288 393 G C 0.393 174.857 174.900 -0.728 0.000 1.373 393 G CA -0.602 43.733 45.100 -1.276 0.000 0.895 393 G HN 0.477 nan 8.290 nan 0.000 0.479 394 K N -0.831 119.226 120.400 -0.571 0.000 2.032 394 K HA -0.098 4.232 4.320 0.016 0.000 0.209 394 K C 0.218 176.643 176.600 -0.291 0.000 1.048 394 K CA 0.948 57.030 56.287 -0.342 0.000 0.927 394 K CB -0.209 32.097 32.500 -0.324 0.000 0.712 394 K HN 0.512 nan 8.250 nan 0.000 0.441 395 H N 1.336 120.469 119.070 0.105 0.000 2.782 395 H HA 0.045 4.610 4.556 0.015 0.000 0.285 395 H C 0.708 176.136 175.328 0.167 0.000 1.093 395 H CA -0.188 55.956 56.048 0.159 0.000 1.410 395 H CB 1.635 31.516 29.762 0.198 0.000 1.439 395 H HN 0.289 nan 8.280 nan 0.000 0.469 396 Q N 1.876 121.765 119.800 0.148 0.000 2.291 396 Q HA -0.106 4.244 4.340 0.016 0.000 0.205 396 Q C 1.153 177.220 176.000 0.112 0.000 0.970 396 Q CA 0.885 56.746 55.803 0.098 0.000 0.876 396 Q CB 0.136 28.899 28.738 0.043 0.000 0.935 396 Q HN 0.744 nan 8.270 nan 0.000 0.455 397 D N -0.512 119.968 120.400 0.134 0.000 2.347 397 D HA -0.029 4.621 4.640 0.016 0.000 0.213 397 D C 0.670 177.009 176.300 0.064 0.000 0.985 397 D CA 0.134 54.186 54.000 0.087 0.000 0.879 397 D CB 0.188 41.033 40.800 0.075 0.000 0.919 397 D HN 0.158 nan 8.370 nan 0.000 0.526 398 L N 0.056 121.346 121.223 0.111 0.000 2.334 398 L HA 0.396 4.746 4.340 0.016 0.000 0.270 398 L C 0.380 177.266 176.870 0.027 0.000 1.018 398 L CA -1.100 53.746 54.840 0.011 0.000 0.811 398 L CB 1.684 43.688 42.059 -0.092 0.000 1.271 398 L HN -0.328 nan 8.230 nan 0.000 0.443 399 K N 1.615 121.942 120.400 -0.121 0.000 2.240 399 K HA 0.427 4.757 4.320 0.016 0.000 0.271 399 K C -1.355 175.267 176.600 0.037 0.000 1.018 399 K CA -0.397 55.856 56.287 -0.057 0.000 0.874 399 K CB 1.401 33.705 32.500 -0.327 0.000 1.098 399 K HN 0.277 nan 8.250 nan 0.000 0.458 400 Y N 2.359 122.722 120.300 0.105 0.000 2.409 400 Y HA 0.461 5.021 4.550 0.016 0.000 0.339 400 Y C 0.730 176.671 175.900 0.068 0.000 1.033 400 Y CA -1.048 57.116 58.100 0.107 0.000 1.094 400 Y CB 1.265 39.755 38.460 0.051 0.000 1.210 400 Y HN 0.438 nan 8.280 nan 0.000 0.456 401 I N -0.683 119.984 120.570 0.162 0.000 2.846 401 I HA 0.823 5.003 4.170 0.016 0.000 0.307 401 I C -0.216 175.934 176.117 0.056 0.000 1.053 401 I CA -1.017 60.292 61.300 0.014 0.000 1.050 401 I CB 2.231 40.113 38.000 -0.197 0.000 1.239 401 I HN 0.527 nan 8.210 nan 0.000 0.439 402 S N 2.237 117.952 115.700 0.025 0.000 2.669 402 S HA 0.529 5.009 4.470 0.016 0.000 0.270 402 S C -2.022 172.622 174.600 0.073 0.000 1.225 402 S CA -1.115 57.116 58.200 0.052 0.000 0.991 402 S CB 1.201 64.421 63.200 0.032 0.000 0.987 402 S HN 0.579 nan 8.310 nan 0.000 0.552 403 P HA -0.091 nan 4.420 nan 0.000 0.216 403 P C 1.409 178.778 177.300 0.115 0.000 1.150 403 P CA 1.182 64.436 63.100 0.256 0.000 0.837 403 P CB 0.050 31.860 31.700 0.183 0.000 0.786 404 E N -0.974 119.263 120.200 0.061 0.000 2.110 404 E HA -0.153 4.207 4.350 0.016 0.000 0.193 404 E C 1.423 177.989 176.600 -0.057 0.000 0.988 404 E CA 1.514 57.909 56.400 -0.009 0.000 0.804 404 E CB -0.303 29.408 29.700 0.017 0.000 0.745 404 E HN 0.136 nan 8.360 nan 0.000 0.458 405 T N 0.769 115.306 114.554 -0.028 0.000 2.821 405 T HA -0.155 4.205 4.350 0.016 0.000 0.267 405 T C 1.656 176.298 174.700 -0.097 0.000 1.046 405 T CA 1.326 63.402 62.100 -0.040 0.000 1.139 405 T CB -0.172 68.644 68.868 -0.087 0.000 0.871 405 T HN 0.165 nan 8.240 nan 0.000 0.454 406 M N 1.129 120.670 119.600 -0.098 0.000 2.159 406 M HA -0.012 4.478 4.480 0.016 0.000 0.263 406 M C 2.025 178.226 176.300 -0.166 0.000 1.063 406 M CA 1.324 56.538 55.300 -0.144 0.000 1.110 406 M CB -0.516 32.032 32.600 -0.085 0.000 1.374 406 M HN 0.033 nan 8.290 nan 0.000 0.411 407 V N 0.314 120.091 119.914 -0.229 0.000 2.427 407 V HA -0.182 3.948 4.120 0.016 0.000 0.248 407 V C 2.538 178.478 176.094 -0.258 0.000 1.051 407 V CA 1.592 63.601 62.300 -0.485 0.000 1.048 407 V CB -1.495 29.750 31.823 -0.962 0.000 0.666 407 V HN 0.629 nan 8.190 nan 0.000 0.456 408 A N -0.269 122.468 122.820 -0.139 0.000 1.933 408 A HA -0.159 4.171 4.320 0.016 0.000 0.218 408 A C 2.213 179.820 177.584 0.038 0.000 1.175 408 A CA 1.718 53.724 52.037 -0.051 0.000 0.628 408 A CB -0.457 18.573 19.000 0.050 0.000 0.814 408 A HN 0.496 nan 8.150 nan 0.000 0.444 409 L N -0.904 120.330 121.223 0.019 0.000 2.027 409 L HA -0.142 4.208 4.340 0.016 0.000 0.206 409 L C 2.515 179.425 176.870 0.066 0.000 1.074 409 L CA 1.080 55.852 54.840 -0.113 0.000 0.745 409 L CB -0.453 41.125 42.059 -0.801 0.000 0.898 409 L HN 0.354 nan 8.230 nan 0.000 0.433 410 L N -0.525 120.763 121.223 0.109 0.000 2.191 410 L HA -0.163 4.187 4.340 0.016 0.000 0.212 410 L C 2.396 179.458 176.870 0.321 0.000 1.103 410 L CA 1.612 56.673 54.840 0.369 0.000 0.769 410 L CB -0.669 41.599 42.059 0.349 0.000 0.908 410 L HN 0.443 nan 8.230 nan 0.000 0.438 411 T N -3.877 110.794 114.554 0.195 0.000 3.129 411 T HA 0.242 4.601 4.350 0.016 0.000 0.251 411 T C 1.370 176.137 174.700 0.111 0.000 1.117 411 T CA 0.333 62.534 62.100 0.169 0.000 1.034 411 T CB 0.340 69.275 68.868 0.113 0.000 0.968 411 T HN 0.435 nan 8.240 nan 0.000 0.526 412 G N 1.916 110.799 108.800 0.140 0.000 2.147 412 G HA2 -0.299 3.670 3.960 0.016 0.000 0.244 412 G HA3 -0.299 3.670 3.960 0.016 0.000 0.244 412 G C 0.769 175.672 174.900 0.005 0.000 1.005 412 G CA 0.403 45.571 45.100 0.113 0.000 0.713 412 G HN 0.544 nan 8.290 nan 0.000 0.515 413 K N -1.074 119.251 120.400 -0.125 0.000 2.280 413 K HA 0.049 4.379 4.320 0.016 0.000 0.202 413 K C 1.029 177.297 176.600 -0.554 0.000 1.047 413 K CA 1.216 57.263 56.287 -0.399 0.000 0.942 413 K CB -0.096 32.023 32.500 -0.635 0.000 0.739 413 K HN 0.492 nan 8.250 nan 0.000 0.457 414 F N -0.135 119.829 119.950 0.023 0.000 2.708 414 F HA 0.084 4.621 4.527 0.017 0.000 0.300 414 F C 1.751 177.591 175.800 0.065 0.000 1.118 414 F CA -0.353 57.666 58.000 0.032 0.000 1.307 414 F CB 0.200 39.206 39.000 0.009 0.000 0.986 414 F HN -0.082 nan 8.300 nan 0.000 0.522 415 S N 0.393 116.197 115.700 0.172 0.000 2.419 415 S HA -0.223 4.257 4.470 0.016 0.000 0.233 415 S C 1.890 176.563 174.600 0.122 0.000 1.016 415 S CA 1.459 59.752 58.200 0.156 0.000 0.974 415 S CB -0.616 62.652 63.200 0.113 0.000 0.786 415 S HN 0.561 nan 8.310 nan 0.000 0.492 416 N N 1.618 120.379 118.700 0.101 0.000 2.494 416 N HA 0.047 4.797 4.740 0.016 0.000 0.182 416 N C 1.353 176.919 175.510 0.093 0.000 1.076 416 N CA 0.814 53.912 53.050 0.081 0.000 0.908 416 N CB -0.371 38.151 38.487 0.057 0.000 0.967 416 N HN 0.586 nan 8.380 nan 0.000 0.449 417 I N -0.392 120.257 120.570 0.132 0.000 3.971 417 I HA 0.123 4.303 4.170 0.016 0.000 0.303 417 I C -0.096 176.096 176.117 0.126 0.000 1.233 417 I CA 0.078 61.453 61.300 0.124 0.000 1.346 417 I CB 0.785 38.876 38.000 0.151 0.000 1.273 417 I HN -0.188 nan 8.210 nan 0.000 0.448 418 V N 2.098 122.115 119.914 0.171 0.000 2.348 418 V HA 0.074 4.204 4.120 0.016 0.000 0.270 418 V C 0.462 176.663 176.094 0.178 0.000 1.037 418 V CA 0.008 62.418 62.300 0.183 0.000 0.872 418 V CB 1.270 33.239 31.823 0.243 0.000 1.002 418 V HN 0.162 nan 8.190 nan 0.000 0.464 419 D N 3.715 124.193 120.400 0.131 0.000 2.103 419 D HA 0.019 4.669 4.640 0.016 0.000 0.199 419 D C 0.544 176.897 176.300 0.088 0.000 0.978 419 D CA 1.436 55.492 54.000 0.094 0.000 0.829 419 D CB 0.388 41.226 40.800 0.064 0.000 0.981 419 D HN 0.553 nan 8.370 nan 0.000 0.464 420 K N -1.217 119.249 120.400 0.110 0.000 2.523 420 K HA 0.388 4.718 4.320 0.016 0.000 0.257 420 K C -1.401 175.293 176.600 0.158 0.000 0.932 420 K CA -0.780 55.536 56.287 0.050 0.000 0.812 420 K CB 2.350 34.866 32.500 0.026 0.000 1.326 420 K HN 0.040 nan 8.250 nan 0.000 0.433 421 F N -1.036 118.959 119.950 0.075 0.000 2.576 421 F HA 0.815 5.352 4.527 0.016 0.000 0.313 421 F C -1.119 174.704 175.800 0.039 0.000 1.078 421 F CA -1.314 56.722 58.000 0.061 0.000 0.921 421 F CB 1.189 40.220 39.000 0.051 0.000 1.232 421 F HN 0.083 nan 8.300 nan 0.000 0.459 422 V N 3.828 123.849 119.914 0.178 0.000 2.487 422 V HA 0.416 4.545 4.120 0.016 0.000 0.298 422 V C -0.153 175.957 176.094 0.026 0.000 1.028 422 V CA -0.777 61.548 62.300 0.042 0.000 0.860 422 V CB 1.723 33.541 31.823 -0.009 0.000 0.991 422 V HN 0.737 nan 8.190 nan 0.000 0.427 423 I N 4.866 125.463 120.570 0.045 0.000 2.301 423 I HA 0.305 4.485 4.170 0.016 0.000 0.292 423 I C -0.330 175.711 176.117 -0.126 0.000 1.046 423 I CA -0.471 60.839 61.300 0.017 0.000 1.282 423 I CB 1.457 39.532 38.000 0.125 0.000 1.409 423 I HN 0.296 nan 8.210 nan 0.000 0.484 424 V N 5.521 125.264 119.914 -0.284 0.000 2.318 424 V HA 0.135 4.265 4.120 0.016 0.000 0.271 424 V C 0.088 175.989 176.094 -0.323 0.000 1.030 424 V CA -0.495 61.590 62.300 -0.359 0.000 0.844 424 V CB 1.134 32.607 31.823 -0.584 0.000 1.015 424 V HN 0.612 nan 8.190 nan 0.000 0.460 425 D N 3.832 124.020 120.400 -0.353 0.000 2.365 425 D HA 0.143 4.793 4.640 0.016 0.000 0.237 425 D C 0.656 176.738 176.300 -0.364 0.000 1.190 425 D CA -0.250 53.430 54.000 -0.533 0.000 0.867 425 D CB 1.337 42.013 40.800 -0.207 0.000 1.050 425 D HN 0.591 nan 8.370 nan 0.000 0.491 426 C N 4.541 123.655 119.300 -0.309 0.000 2.613 426 C HA 0.188 4.658 4.460 0.016 0.000 0.273 426 C C 1.270 176.165 174.990 -0.157 0.000 1.304 426 C CA -0.439 58.493 59.018 -0.144 0.000 1.702 426 C CB -1.328 26.393 27.740 -0.032 0.000 1.792 426 C HN 0.414 nan 8.230 nan 0.000 0.588 427 R N 0.058 120.413 120.500 -0.242 0.000 2.649 427 R HA 0.313 4.663 4.340 0.016 0.000 0.270 427 R C -0.524 175.582 176.300 -0.322 0.000 1.105 427 R CA -0.374 55.529 56.100 -0.329 0.000 1.193 427 R CB 0.311 30.438 30.300 -0.288 0.000 1.120 427 R HN 0.228 nan 8.270 nan 0.000 0.561 428 Y N 0.749 120.754 120.300 -0.491 0.000 2.457 428 Y HA 0.067 4.625 4.550 0.014 0.000 0.341 428 Y C -1.314 174.155 175.900 -0.717 0.000 1.240 428 Y CA -2.474 55.160 58.100 -0.778 0.000 1.437 428 Y CB -0.340 37.711 38.460 -0.683 0.000 1.328 428 Y HN 0.463 nan 8.280 nan 0.000 0.588 429 P HA -0.248 nan 4.420 nan 0.000 0.216 429 P C 1.296 178.534 177.300 -0.103 0.000 1.154 429 P CA 2.294 65.242 63.100 -0.253 0.000 0.865 429 P CB -0.221 31.370 31.700 -0.181 0.000 0.789 430 Y N -0.232 120.012 120.300 -0.094 0.000 2.274 430 Y HA -0.094 4.465 4.550 0.015 0.000 0.290 430 Y C 1.862 177.591 175.900 -0.285 0.000 1.145 430 Y CA 0.980 58.976 58.100 -0.173 0.000 1.203 430 Y CB -1.667 36.683 38.460 -0.183 0.000 0.984 430 Y HN 0.026 nan 8.280 nan 0.000 0.533 431 E N -0.239 119.532 120.200 -0.715 0.000 2.047 431 E HA -0.199 4.161 4.350 0.016 0.000 0.191 431 E C 1.872 178.312 176.600 -0.268 0.000 0.987 431 E CA 1.348 57.450 56.400 -0.496 0.000 0.799 431 E CB -0.483 28.899 29.700 -0.530 0.000 0.752 431 E HN 0.628 nan 8.360 nan 0.000 0.449 432 Y N 2.079 122.171 120.300 -0.346 0.000 2.181 432 Y HA -0.211 4.348 4.550 0.016 0.000 0.288 432 Y C 1.859 177.716 175.900 -0.071 0.000 1.146 432 Y CA 1.763 59.720 58.100 -0.237 0.000 1.164 432 Y CB 0.077 38.365 38.460 -0.287 0.000 0.982 432 Y HN -0.032 nan 8.280 nan 0.000 0.515 433 E N -0.688 119.534 120.200 0.036 0.000 2.204 433 E HA -0.133 4.227 4.350 0.016 0.000 0.195 433 E C 2.107 178.652 176.600 -0.093 0.000 0.990 433 E CA 0.863 57.267 56.400 0.005 0.000 0.821 433 E CB -0.382 29.350 29.700 0.053 0.000 0.750 433 E HN 0.612 nan 8.360 nan 0.000 0.477 434 G N 0.108 108.809 108.800 -0.166 0.000 2.920 434 G HA2 0.258 4.228 3.960 0.016 0.000 0.208 434 G HA3 0.258 4.228 3.960 0.016 0.000 0.208 434 G C 0.388 175.160 174.900 -0.214 0.000 1.159 434 G CA 0.315 45.300 45.100 -0.193 0.000 0.784 434 G HN 0.335 nan 8.290 nan 0.000 0.535 435 G N 0.514 109.137 108.800 -0.295 0.000 2.404 435 G HA2 0.377 4.347 3.960 0.016 0.000 0.230 435 G HA3 0.377 4.347 3.960 0.016 0.000 0.230 435 G C -0.899 173.596 174.900 -0.675 0.000 1.516 435 G CA -0.456 44.419 45.100 -0.373 0.000 1.026 435 G HN 0.754 nan 8.290 nan 0.000 0.660 436 H N 1.009 119.779 119.070 -0.499 0.000 2.949 436 H HA 0.680 5.246 4.556 0.016 0.000 0.356 436 H C -0.459 174.883 175.328 0.024 0.000 1.212 436 H CA -1.206 54.547 56.048 -0.490 0.000 1.136 436 H CB 1.705 31.030 29.762 -0.729 0.000 1.869 436 H HN 0.424 nan 8.280 nan 0.000 0.556 437 I N 1.860 122.610 120.570 0.300 0.000 2.556 437 I HA 0.023 4.203 4.170 0.016 0.000 0.284 437 I C 0.610 176.891 176.117 0.273 0.000 1.114 437 I CA -0.176 61.282 61.300 0.263 0.000 1.418 437 I CB 0.473 38.466 38.000 -0.012 0.000 1.394 437 I HN 0.275 nan 8.210 nan 0.000 0.552 438 K N 4.265 124.812 120.400 0.244 0.000 2.511 438 K HA -0.021 4.309 4.320 0.016 0.000 0.280 438 K C 1.038 177.765 176.600 0.212 0.000 1.008 438 K CA 1.220 57.630 56.287 0.205 0.000 1.050 438 K CB 0.157 32.757 32.500 0.168 0.000 0.889 438 K HN 1.009 nan 8.250 nan 0.000 0.484 439 T N -2.003 112.664 114.554 0.187 0.000 6.424 439 T HA -0.245 4.115 4.350 0.016 0.000 0.279 439 T C 0.301 175.067 174.700 0.110 0.000 2.176 439 T CA 0.543 62.717 62.100 0.124 0.000 3.628 439 T CB -1.659 67.250 68.868 0.068 0.000 1.165 439 T HN 0.776 nan 8.240 nan 0.000 1.080 440 A N 1.257 124.181 122.820 0.173 0.000 2.483 440 A HA 0.602 4.932 4.320 0.016 0.000 0.238 440 A C 0.827 178.443 177.584 0.052 0.000 1.070 440 A CA 0.061 52.178 52.037 0.132 0.000 0.770 440 A CB 0.339 19.485 19.000 0.243 0.000 1.008 440 A HN 1.886 nan 8.150 nan 0.000 0.497 441 V N 1.254 121.082 119.914 -0.143 0.000 2.435 441 V HA 0.457 4.587 4.120 0.016 0.000 0.290 441 V C 0.069 175.841 176.094 -0.536 0.000 1.030 441 V CA -0.938 61.127 62.300 -0.392 0.000 0.881 441 V CB 1.420 32.853 31.823 -0.650 0.000 0.983 441 V HN 0.875 nan 8.190 nan 0.000 0.445 442 N N 4.297 122.492 118.700 -0.842 0.000 2.420 442 N HA 0.483 5.233 4.740 0.016 0.000 0.249 442 N C -0.915 174.263 175.510 -0.553 0.000 1.033 442 N CA -0.534 51.975 53.050 -0.900 0.000 0.944 442 N CB 0.739 38.296 38.487 -1.551 0.000 1.113 442 N HN 0.804 nan 8.380 nan 0.000 0.502 443 L N 6.381 127.377 121.223 -0.379 0.000 2.594 443 L HA 0.345 4.695 4.340 0.016 0.000 0.245 443 L C -1.665 175.150 176.870 -0.092 0.000 1.460 443 L CA -1.185 53.524 54.840 -0.218 0.000 0.865 443 L CB 1.578 43.513 42.059 -0.207 0.000 1.131 443 L HN 0.460 nan 8.230 nan 0.000 0.506 444 P HA -0.044 nan 4.420 nan 0.000 0.225 444 P C 0.429 177.826 177.300 0.162 0.000 1.156 444 P CA 0.705 63.844 63.100 0.065 0.000 0.787 444 P CB 0.690 32.424 31.700 0.057 0.000 0.802 445 L N 0.473 121.787 121.223 0.151 0.000 2.289 445 L HA 0.225 4.575 4.340 0.016 0.000 0.285 445 L C 1.825 178.679 176.870 -0.027 0.000 1.049 445 L CA -0.556 54.327 54.840 0.072 0.000 0.804 445 L CB 0.993 43.093 42.059 0.069 0.000 1.195 445 L HN -0.186 nan 8.230 nan 0.000 0.428 446 E N 2.516 122.609 120.200 -0.178 0.000 2.097 446 E HA -0.273 4.087 4.350 0.016 0.000 0.196 446 E C 1.948 178.493 176.600 -0.091 0.000 1.000 446 E CA 1.720 57.878 56.400 -0.403 0.000 0.804 446 E CB 0.001 29.076 29.700 -1.042 0.000 0.740 446 E HN 0.589 nan 8.360 nan 0.000 0.454 447 R N 0.858 121.330 120.500 -0.046 0.000 2.115 447 R HA -0.127 4.223 4.340 0.016 0.000 0.230 447 R C 1.194 177.553 176.300 0.098 0.000 1.111 447 R CA 1.626 57.764 56.100 0.062 0.000 0.976 447 R CB -0.184 30.129 30.300 0.021 0.000 0.870 447 R HN 0.071 nan 8.270 nan 0.000 0.445 448 D N 1.418 121.863 120.400 0.075 0.000 2.162 448 D HA 0.018 4.668 4.640 0.016 0.000 0.203 448 D C 2.001 178.381 176.300 0.134 0.000 0.967 448 D CA 1.488 55.541 54.000 0.089 0.000 0.840 448 D CB -0.126 40.705 40.800 0.052 0.000 0.972 448 D HN 0.381 nan 8.370 nan 0.000 0.482 449 A N 1.035 123.939 122.820 0.139 0.000 1.930 449 A HA -0.197 4.133 4.320 0.016 0.000 0.217 449 A C 2.109 179.849 177.584 0.261 0.000 1.175 449 A CA 1.652 53.804 52.037 0.191 0.000 0.627 449 A CB -0.509 18.628 19.000 0.230 0.000 0.815 449 A HN 0.243 nan 8.150 nan 0.000 0.443 450 E N -0.452 119.932 120.200 0.308 0.000 2.072 450 E HA -0.161 4.198 4.350 0.016 0.000 0.191 450 E C 2.207 178.907 176.600 0.167 0.000 0.985 450 E CA 1.271 57.827 56.400 0.259 0.000 0.801 450 E CB -0.180 29.713 29.700 0.322 0.000 0.750 450 E HN 0.541 nan 8.360 nan 0.000 0.452 451 S N -0.561 115.233 115.700 0.157 0.000 2.356 451 S HA -0.181 4.299 4.470 0.016 0.000 0.223 451 S C 1.729 176.393 174.600 0.106 0.000 1.032 451 S CA 1.243 59.508 58.200 0.108 0.000 1.005 451 S CB -0.512 62.748 63.200 0.099 0.000 0.867 451 S HN 0.469 nan 8.310 nan 0.000 0.449 452 F N 1.531 121.489 119.950 0.014 0.000 2.134 452 F HA 0.051 4.588 4.527 0.017 0.000 0.299 452 F C 1.789 177.586 175.800 -0.005 0.000 1.097 452 F CA 1.546 59.541 58.000 -0.008 0.000 1.264 452 F CB -0.121 38.862 39.000 -0.029 0.000 1.001 452 F HN 0.204 nan 8.300 nan 0.000 0.479 453 L N -0.861 120.472 121.223 0.182 0.000 2.249 453 L HA -0.007 4.343 4.340 0.016 0.000 0.207 453 L C 1.656 178.620 176.870 0.157 0.000 1.090 453 L CA 0.635 55.543 54.840 0.113 0.000 0.802 453 L CB -0.194 41.876 42.059 0.020 0.000 0.947 453 L HN 0.136 nan 8.230 nan 0.000 0.453 454 L N -1.189 120.085 121.223 0.086 0.000 2.731 454 L HA 0.110 4.460 4.340 0.016 0.000 0.240 454 L C 2.153 178.969 176.870 -0.090 0.000 1.120 454 L CA 0.049 54.892 54.840 0.005 0.000 0.913 454 L CB 0.167 42.265 42.059 0.065 0.000 1.213 454 L HN 0.074 nan 8.230 nan 0.000 0.515 455 K N 0.219 120.578 120.400 -0.067 0.000 2.025 455 K HA -0.045 4.285 4.320 0.016 0.000 0.207 455 K C 0.828 177.350 176.600 -0.130 0.000 1.049 455 K CA 1.052 57.293 56.287 -0.076 0.000 0.933 455 K CB 0.220 32.690 32.500 -0.050 0.000 0.714 455 K HN 0.082 nan 8.250 nan 0.000 0.438 456 S N 1.454 117.056 115.700 -0.164 0.000 2.389 456 S HA 0.357 4.837 4.470 0.016 0.000 0.201 456 S C -2.755 171.709 174.600 -0.226 0.000 1.422 456 S CA -1.634 56.454 58.200 -0.187 0.000 1.216 456 S CB 1.008 64.117 63.200 -0.152 0.000 1.130 456 S HN 0.023 nan 8.310 nan 0.000 0.465 457 P HA 0.110 nan 4.420 nan 0.000 0.264 457 P C -0.613 176.573 177.300 -0.191 0.000 1.183 457 P CA 0.035 62.928 63.100 -0.345 0.000 0.763 457 P CB 0.223 31.386 31.700 -0.896 0.000 0.807 458 I N 2.315 122.862 120.570 -0.037 0.000 2.389 458 I HA 0.196 4.376 4.170 0.016 0.000 0.295 458 I C 0.893 176.998 176.117 -0.020 0.000 1.117 458 I CA 0.093 61.398 61.300 0.008 0.000 1.317 458 I CB -0.111 37.966 38.000 0.129 0.000 1.431 458 I HN 0.330 nan 8.210 nan 0.000 0.521 459 A N 9.370 132.165 122.820 -0.042 0.000 2.282 459 A HA 0.796 5.126 4.320 0.016 0.000 0.319 459 A C -2.097 175.483 177.584 -0.007 0.000 1.121 459 A CA -1.298 50.721 52.037 -0.031 0.000 0.836 459 A CB 0.266 19.248 19.000 -0.029 0.000 1.146 459 A HN 0.483 nan 8.150 nan 0.000 0.494 466 R N 0.651 121.181 120.500 0.049 0.000 2.598 466 R HA 0.612 4.962 4.340 0.016 0.000 0.279 466 R C -0.742 175.610 176.300 0.088 0.000 0.984 466 R CA -0.944 55.185 56.100 0.049 0.000 0.999 466 R CB 1.522 31.851 30.300 0.048 0.000 1.114 466 R HN 0.157 nan 8.270 nan 0.000 0.493 467 V N 4.058 124.028 119.914 0.092 0.000 2.459 467 V HA 0.485 4.615 4.120 0.016 0.000 0.295 467 V C -0.142 176.070 176.094 0.196 0.000 1.029 467 V CA -0.585 61.809 62.300 0.158 0.000 0.874 467 V CB 1.663 33.583 31.823 0.160 0.000 0.985 467 V HN 0.587 nan 8.190 nan 0.000 0.438 468 I N 5.143 125.861 120.570 0.246 0.000 2.582 468 I HA 0.496 4.675 4.170 0.016 0.000 0.292 468 I C -0.885 175.370 176.117 0.229 0.000 1.066 468 I CA -0.548 60.900 61.300 0.246 0.000 1.053 468 I CB 2.220 40.365 38.000 0.242 0.000 1.241 468 I HN 0.325 nan 8.210 nan 0.000 0.421 469 L N 6.384 127.704 121.223 0.161 0.000 2.329 469 L HA 0.602 4.951 4.340 0.016 0.000 0.279 469 L C -1.068 175.807 176.870 0.009 0.000 1.014 469 L CA -0.811 54.008 54.840 -0.034 0.000 0.814 469 L CB 1.912 43.837 42.059 -0.224 0.000 1.257 469 L HN 0.394 nan 8.230 nan 0.000 0.424 470 I N 2.586 123.080 120.570 -0.127 0.000 2.410 470 I HA 0.382 4.562 4.170 0.016 0.000 0.286 470 I C -0.610 175.395 176.117 -0.186 0.000 1.009 470 I CA 0.065 61.359 61.300 -0.010 0.000 1.111 470 I CB 1.337 39.354 38.000 0.027 0.000 1.262 470 I HN 0.194 nan 8.210 nan 0.000 0.443 471 F N 5.246 125.226 119.950 0.051 0.000 2.422 471 F HA 0.685 5.222 4.527 0.017 0.000 0.333 471 F C 0.483 176.325 175.800 0.069 0.000 1.095 471 F CA -0.259 57.745 58.000 0.007 0.000 1.038 471 F CB 1.164 40.144 39.000 -0.034 0.000 1.156 471 F HN 0.657 nan 8.300 nan 0.000 0.483 475 F N 0.833 120.874 119.950 0.152 0.000 2.589 475 F HA 0.361 4.897 4.527 0.015 0.000 0.185 475 F C -0.343 175.543 175.800 0.144 0.000 1.459 475 F CA 0.221 58.300 58.000 0.133 0.000 1.115 475 F CB 1.357 40.429 39.000 0.120 0.000 1.969 475 F HN -0.031 nan 8.300 nan 0.000 0.171 476 S N 0.882 116.323 115.700 -0.431 0.000 2.449 476 S HA 0.357 4.837 4.470 0.016 0.000 0.237 476 S C -0.338 174.226 174.600 -0.061 0.000 1.214 476 S CA -0.458 57.529 58.200 -0.354 0.000 1.226 476 S CB 0.404 63.180 63.200 -0.708 0.000 0.904 476 S HN 0.375 nan 8.310 nan 0.000 0.490 477 S N 0.872 116.614 115.700 0.070 0.000 2.566 477 S HA 0.383 4.862 4.470 0.016 0.000 0.277 477 S C 0.825 175.507 174.600 0.135 0.000 1.150 477 S CA -0.449 57.820 58.200 0.115 0.000 1.032 477 S CB 0.677 63.954 63.200 0.128 0.000 1.157 477 S HN 0.462 nan 8.310 nan 0.000 0.507 478 E N 0.212 120.486 120.200 0.122 0.000 2.489 478 E HA 0.186 4.546 4.350 0.016 0.000 0.204 478 E C 1.877 178.510 176.600 0.055 0.000 1.006 478 E CA 0.021 56.487 56.400 0.110 0.000 0.936 478 E CB -0.045 29.725 29.700 0.116 0.000 1.002 478 E HN 0.453 nan 8.360 nan 0.000 0.488 479 R N 0.550 121.082 120.500 0.054 0.000 2.081 479 R HA -0.071 4.279 4.340 0.016 0.000 0.235 479 R C 2.336 178.643 176.300 0.012 0.000 1.131 479 R CA 1.489 57.610 56.100 0.034 0.000 0.960 479 R CB -0.417 29.893 30.300 0.016 0.000 0.856 479 R HN 0.146 nan 8.270 nan 0.000 0.436 480 G N 1.538 110.355 108.800 0.028 0.000 2.434 480 G HA2 -0.152 3.818 3.960 0.016 0.000 0.214 480 G HA3 -0.152 3.818 3.960 0.016 0.000 0.214 480 G C -0.951 173.900 174.900 -0.082 0.000 1.202 480 G CA 0.364 45.486 45.100 0.037 0.000 0.788 480 G HN 0.230 nan 8.290 nan 0.000 0.539 481 P HA -0.057 nan 4.420 nan 0.000 0.216 481 P C 2.011 179.159 177.300 -0.254 0.000 1.150 481 P CA 1.005 63.967 63.100 -0.231 0.000 0.837 481 P CB -0.022 31.501 31.700 -0.295 0.000 0.786 482 R N -1.646 118.758 120.500 -0.160 0.000 2.081 482 R HA -0.098 4.252 4.340 0.016 0.000 0.235 482 R C 2.185 178.418 176.300 -0.111 0.000 1.131 482 R CA 1.460 57.493 56.100 -0.111 0.000 0.960 482 R CB -0.723 29.548 30.300 -0.049 0.000 0.856 482 R HN 0.172 nan 8.270 nan 0.000 0.436 483 M N 0.139 119.646 119.600 -0.156 0.000 2.175 483 M HA -0.128 4.362 4.480 0.016 0.000 0.264 483 M C 2.275 178.274 176.300 -0.502 0.000 1.063 483 M CA 1.339 56.544 55.300 -0.160 0.000 1.119 483 M CB -0.492 32.078 32.600 -0.049 0.000 1.377 483 M HN 0.199 nan 8.290 nan 0.000 0.415 484 C N 0.357 119.114 119.300 -0.905 0.000 2.429 484 C HA -0.128 4.342 4.460 0.016 0.000 0.277 484 C C 2.762 177.466 174.990 -0.476 0.000 1.262 484 C CA 1.180 59.504 59.018 -1.157 0.000 1.733 484 C CB -0.902 26.342 27.740 -0.827 0.000 2.010 484 C HN 0.561 nan 8.230 nan 0.000 0.483 485 R N -0.884 119.447 120.500 -0.282 0.000 2.092 485 R HA -0.077 4.272 4.340 0.016 0.000 0.231 485 R C 2.113 178.379 176.300 -0.057 0.000 1.119 485 R CA 1.736 57.755 56.100 -0.136 0.000 0.970 485 R CB -0.711 29.528 30.300 -0.101 0.000 0.864 485 R HN 0.675 nan 8.270 nan 0.000 0.440 486 F N 1.770 121.625 119.950 -0.159 0.000 2.102 486 F HA -0.184 4.354 4.527 0.017 0.000 0.298 486 F C 1.990 177.759 175.800 -0.052 0.000 1.105 486 F CA 1.273 59.221 58.000 -0.087 0.000 1.239 486 F CB -0.106 38.849 39.000 -0.075 0.000 0.991 486 F HN -0.159 nan 8.300 nan 0.000 0.474 487 I N 0.609 121.064 120.570 -0.190 0.000 2.286 487 I HA -0.239 3.941 4.170 0.016 0.000 0.248 487 I C 2.477 178.509 176.117 -0.141 0.000 1.115 487 I CA 1.251 62.438 61.300 -0.188 0.000 1.392 487 I CB -1.335 36.709 38.000 0.074 0.000 1.065 487 I HN 0.185 nan 8.210 nan 0.000 0.418 488 R N 1.494 121.929 120.500 -0.108 0.000 2.081 488 R HA -0.191 4.159 4.340 0.016 0.000 0.235 488 R C 2.183 178.434 176.300 -0.082 0.000 1.131 488 R CA 1.778 57.844 56.100 -0.057 0.000 0.960 488 R CB -0.667 29.605 30.300 -0.046 0.000 0.856 488 R HN 0.471 nan 8.270 nan 0.000 0.436 489 E N -0.259 119.861 120.200 -0.133 0.000 2.058 489 E HA -0.222 4.138 4.350 0.016 0.000 0.194 489 E C 1.588 178.091 176.600 -0.162 0.000 0.997 489 E CA 1.053 57.378 56.400 -0.125 0.000 0.801 489 E CB 0.036 29.665 29.700 -0.118 0.000 0.746 489 E HN 0.160 nan 8.360 nan 0.000 0.450 490 R N 0.802 121.120 120.500 -0.303 0.000 2.090 490 R HA -0.084 4.266 4.340 0.016 0.000 0.228 490 R C 2.009 178.262 176.300 -0.079 0.000 1.110 490 R CA 1.202 57.154 56.100 -0.247 0.000 0.973 490 R CB -0.868 29.173 30.300 -0.431 0.000 0.869 490 R HN 0.320 nan 8.270 nan 0.000 0.440 491 D N 0.680 121.061 120.400 -0.032 0.000 2.117 491 D HA -0.117 4.533 4.640 0.016 0.000 0.197 491 D C 1.832 178.135 176.300 0.004 0.000 0.987 491 D CA 0.927 54.966 54.000 0.065 0.000 0.829 491 D CB 0.190 41.057 40.800 0.111 0.000 0.961 491 D HN -0.049 nan 8.370 nan 0.000 0.460 492 R N 0.318 120.808 120.500 -0.017 0.000 2.096 492 R HA 0.006 4.356 4.340 0.016 0.000 0.235 492 R C 2.198 178.501 176.300 0.004 0.000 1.127 492 R CA 1.026 57.125 56.100 -0.002 0.000 0.968 492 R CB -0.855 29.459 30.300 0.024 0.000 0.861 492 R HN 0.191 nan 8.270 nan 0.000 0.440 493 A N 0.886 123.702 122.820 -0.007 0.000 1.972 493 A HA -0.104 4.226 4.320 0.016 0.000 0.219 493 A C 2.047 179.638 177.584 0.011 0.000 1.169 493 A CA 1.659 53.694 52.037 -0.002 0.000 0.635 493 A CB -0.328 18.660 19.000 -0.018 0.000 0.810 493 A HN 0.222 nan 8.150 nan 0.000 0.446 494 V N -3.216 116.715 119.914 0.027 0.000 3.596 494 V HA 0.277 4.407 4.120 0.016 0.000 0.289 494 V C 0.050 176.163 176.094 0.032 0.000 1.336 494 V CA -0.316 62.019 62.300 0.059 0.000 1.137 494 V CB -0.933 30.965 31.823 0.125 0.000 0.966 494 V HN 0.387 nan 8.190 nan 0.000 0.428 495 N N 0.496 119.180 118.700 -0.028 0.000 2.380 495 N HA 0.405 5.155 4.740 0.016 0.000 0.290 495 N C -1.490 173.988 175.510 -0.052 0.000 1.236 495 N CA -0.562 52.427 53.050 -0.101 0.000 0.780 495 N CB 2.136 40.495 38.487 -0.212 0.000 1.438 495 N HN 0.224 nan 8.380 nan 0.000 0.491 496 D N 1.187 121.546 120.400 -0.069 0.000 2.280 496 D HA 0.077 4.727 4.640 0.016 0.000 0.243 496 D C -0.237 176.058 176.300 -0.008 0.000 1.129 496 D CA 0.009 54.000 54.000 -0.015 0.000 0.848 496 D CB 0.658 41.442 40.800 -0.026 0.000 1.107 496 D HN 0.358 nan 8.370 nan 0.000 0.471 497 Y N 4.687 124.953 120.300 -0.057 0.000 2.810 497 Y HA -0.006 4.554 4.550 0.016 0.000 0.332 497 Y C -1.066 174.814 175.900 -0.034 0.000 1.243 497 Y CA -0.555 57.519 58.100 -0.044 0.000 1.537 497 Y CB 0.782 39.236 38.460 -0.010 0.000 1.265 497 Y HN 0.301 nan 8.280 nan 0.000 0.572 498 P HA 0.157 nan 4.420 nan 0.000 0.269 498 P C -0.652 176.307 177.300 -0.568 0.000 1.478 498 P CA -0.078 62.425 63.100 -0.996 0.000 1.045 498 P CB 0.322 31.336 31.700 -1.143 0.000 1.512 499 S N 0.703 116.179 115.700 -0.373 0.000 2.560 499 S HA 0.312 4.792 4.470 0.016 0.000 0.284 499 S C 0.241 174.618 174.600 -0.372 0.000 1.327 499 S CA 0.262 58.255 58.200 -0.345 0.000 1.055 499 S CB 0.254 63.277 63.200 -0.295 0.000 0.868 499 S HN 0.147 nan 8.310 nan 0.000 0.506 500 L N 1.628 122.614 121.223 -0.395 0.000 2.434 500 L HA 0.381 4.731 4.340 0.016 0.000 0.260 500 L C -0.351 176.265 176.870 -0.424 0.000 0.983 500 L CA -0.775 53.844 54.840 -0.369 0.000 0.820 500 L CB 1.458 43.370 42.059 -0.245 0.000 1.361 500 L HN 0.614 nan 8.230 nan 0.000 0.410 501 Y N 0.135 120.267 120.300 -0.279 0.000 2.337 501 Y HA 0.017 4.576 4.550 0.016 0.000 0.293 501 Y C 0.220 175.660 175.900 -0.767 0.000 1.123 501 Y CA 0.703 58.480 58.100 -0.539 0.000 1.201 501 Y CB 0.134 38.193 38.460 -0.669 0.000 1.011 501 Y HN 0.311 nan 8.280 nan 0.000 0.545 502 Y N 0.501 120.855 120.300 0.091 0.000 2.748 502 Y HA 0.328 4.888 4.550 0.017 0.000 0.359 502 Y C -1.903 173.980 175.900 -0.028 0.000 1.030 502 Y CA -3.268 54.861 58.100 0.049 0.000 1.169 502 Y CB 0.496 39.017 38.460 0.102 0.000 1.127 502 Y HN -0.054 nan 8.280 nan 0.000 0.644 503 P HA -0.110 nan 4.420 nan 0.000 0.233 503 P C 0.037 177.233 177.300 -0.173 0.000 1.167 503 P CA 0.931 63.948 63.100 -0.139 0.000 0.770 503 P CB 0.844 32.405 31.700 -0.232 0.000 0.837 504 E N 0.434 120.577 120.200 -0.094 0.000 2.235 504 E HA 0.438 4.798 4.350 0.016 0.000 0.252 504 E C -0.923 175.652 176.600 -0.041 0.000 0.886 504 E CA -0.428 55.871 56.400 -0.169 0.000 0.767 504 E CB 0.640 30.235 29.700 -0.176 0.000 1.205 504 E HN -0.040 nan 8.360 nan 0.000 0.421 505 M N 3.461 123.007 119.600 -0.090 0.000 2.457 505 M HA 0.449 4.939 4.480 0.016 0.000 0.300 505 M C -1.439 174.750 176.300 -0.185 0.000 1.141 505 M CA -0.778 54.535 55.300 0.021 0.000 0.901 505 M CB 1.881 34.617 32.600 0.226 0.000 1.687 505 M HN 0.406 nan 8.290 nan 0.000 0.449 506 Y N 1.506 121.907 120.300 0.169 0.000 2.605 506 Y HA 0.665 5.224 4.550 0.016 0.000 0.343 506 Y C -0.394 175.530 175.900 0.041 0.000 1.036 506 Y CA -1.151 56.979 58.100 0.049 0.000 1.065 506 Y CB 1.649 40.117 38.460 0.013 0.000 1.288 506 Y HN 0.402 nan 8.280 nan 0.000 0.481 507 I N 2.650 123.240 120.570 0.033 0.000 2.441 507 I HA 0.218 4.398 4.170 0.016 0.000 0.295 507 I C -0.727 175.409 176.117 0.032 0.000 0.994 507 I CA -0.886 60.371 61.300 -0.071 0.000 1.144 507 I CB 1.509 39.168 38.000 -0.569 0.000 1.314 507 I HN 0.420 nan 8.210 nan 0.000 0.445 508 L N 6.607 127.905 121.223 0.125 0.000 2.385 508 L HA 0.228 4.578 4.340 0.016 0.000 0.281 508 L C 0.332 177.322 176.870 0.199 0.000 1.106 508 L CA -0.243 54.672 54.840 0.125 0.000 0.856 508 L CB 0.067 42.160 42.059 0.057 0.000 1.186 508 L HN 0.457 nan 8.230 nan 0.000 0.453 509 K N 4.711 125.261 120.400 0.249 0.000 2.436 509 K HA 0.432 4.762 4.320 0.016 0.000 0.282 509 K C 1.077 177.764 176.600 0.146 0.000 1.044 509 K CA 1.063 57.502 56.287 0.253 0.000 1.028 509 K CB 0.033 32.644 32.500 0.185 0.000 0.919 509 K HN 0.869 nan 8.250 nan 0.000 0.474 510 G N 2.601 111.455 108.800 0.090 0.000 2.199 510 G HA2 -0.211 3.759 3.960 0.016 0.000 0.254 510 G HA3 -0.211 3.759 3.960 0.016 0.000 0.254 510 G C 0.903 175.961 174.900 0.264 0.000 0.982 510 G CA 0.183 45.367 45.100 0.141 0.000 0.632 510 G HN 1.466 nan 8.290 nan 0.000 0.529 511 G N -0.689 108.232 108.800 0.202 0.000 2.578 511 G HA2 -0.175 3.795 3.960 0.016 0.000 0.275 511 G HA3 -0.175 3.795 3.960 0.016 0.000 0.275 511 G C 0.576 175.553 174.900 0.128 0.000 1.271 511 G CA 1.010 46.240 45.100 0.217 0.000 0.941 511 G HN 1.481 nan 8.290 nan 0.000 0.564 512 Y N 1.453 121.767 120.300 0.024 0.000 2.293 512 Y HA 0.010 4.570 4.550 0.016 0.000 0.291 512 Y C 2.952 178.780 175.900 -0.121 0.000 1.137 512 Y CA 2.533 60.604 58.100 -0.049 0.000 1.202 512 Y CB -0.217 38.249 38.460 0.010 0.000 0.990 512 Y HN 0.609 nan 8.280 nan 0.000 0.537 513 K N -0.045 120.250 120.400 -0.176 0.000 2.103 513 K HA -0.194 4.136 4.320 0.016 0.000 0.207 513 K C 1.563 178.037 176.600 -0.209 0.000 1.048 513 K CA 1.860 57.900 56.287 -0.412 0.000 0.930 513 K CB 0.016 32.442 32.500 -0.123 0.000 0.716 513 K HN 0.271 nan 8.250 nan 0.000 0.444 514 E N -0.625 119.570 120.200 -0.008 0.000 2.340 514 E HA -0.068 4.292 4.350 0.016 0.000 0.194 514 E C 1.551 178.125 176.600 -0.044 0.000 0.996 514 E CA 0.320 56.727 56.400 0.012 0.000 0.869 514 E CB -0.034 29.748 29.700 0.136 0.000 0.835 514 E HN 0.294 nan 8.360 nan 0.000 0.493 515 F N 0.671 120.505 119.950 -0.194 0.000 2.149 515 F HA -0.109 4.427 4.527 0.016 0.000 0.294 515 F C 2.091 177.750 175.800 -0.236 0.000 1.095 515 F CA 0.721 58.612 58.000 -0.182 0.000 1.276 515 F CB -0.242 38.645 39.000 -0.188 0.000 1.023 515 F HN -0.048 nan 8.300 nan 0.000 0.480 516 F N 2.942 122.599 119.950 -0.489 0.000 2.091 516 F HA -0.114 4.423 4.527 0.016 0.000 0.299 516 F C -0.770 174.825 175.800 -0.342 0.000 1.103 516 F CA 1.356 59.054 58.000 -0.503 0.000 1.228 516 F CB -1.941 36.596 39.000 -0.772 0.000 0.984 516 F HN -0.042 nan 8.300 nan 0.000 0.477 517 P HA -0.123 nan 4.420 nan 0.000 0.233 517 P C 1.066 178.056 177.300 -0.517 0.000 1.167 517 P CA 1.175 63.949 63.100 -0.544 0.000 0.770 517 P CB -0.027 31.500 31.700 -0.288 0.000 0.837 518 Q N -0.891 118.562 119.800 -0.579 0.000 2.226 518 Q HA 0.006 4.356 4.340 0.016 0.000 0.199 518 Q C 0.578 175.968 176.000 -1.018 0.000 0.945 518 Q CA 1.144 56.500 55.803 -0.745 0.000 0.861 518 Q CB 0.139 28.430 28.738 -0.745 0.000 0.953 518 Q HN 0.543 nan 8.270 nan 0.000 0.490 519 H N -0.007 118.692 119.070 -0.619 0.000 2.439 519 H HA 0.189 4.755 4.556 0.016 0.000 0.228 519 H C -1.778 173.424 175.328 -0.210 0.000 1.423 519 H CA -1.457 54.340 56.048 -0.418 0.000 1.386 519 H CB 1.232 30.584 29.762 -0.682 0.000 1.641 519 H HN 0.091 nan 8.280 nan 0.000 0.508 520 P HA -0.135 nan 4.420 nan 0.000 0.220 520 P C 1.234 178.619 177.300 0.142 0.000 1.148 520 P CA 0.960 64.005 63.100 -0.092 0.000 0.803 520 P CB 0.649 32.147 31.700 -0.337 0.000 0.782 521 N N -1.016 117.748 118.700 0.106 0.000 2.521 521 N HA -0.021 4.729 4.740 0.016 0.000 0.188 521 N C 0.656 176.128 175.510 -0.062 0.000 1.146 521 N CA 0.332 53.392 53.050 0.017 0.000 0.893 521 N CB -0.728 37.717 38.487 -0.069 0.000 0.975 521 N HN 0.063 nan 8.380 nan 0.000 0.451 522 F N -0.763 119.288 119.950 0.168 0.000 2.660 522 F HA 0.304 4.841 4.527 0.016 0.000 0.302 522 F C 0.294 176.288 175.800 0.324 0.000 1.103 522 F CA -0.382 57.770 58.000 0.253 0.000 1.340 522 F CB 0.099 39.313 39.000 0.357 0.000 1.048 522 F HN -0.085 nan 8.300 nan 0.000 0.551 523 C N -0.190 119.345 119.300 0.391 0.000 2.614 523 C HA 0.652 5.121 4.460 0.016 0.000 0.320 523 C C -0.161 174.884 174.990 0.092 0.000 1.200 523 C CA -1.060 58.158 59.018 0.333 0.000 1.700 523 C CB 1.637 29.715 27.740 0.564 0.000 2.275 523 C HN 0.396 nan 8.230 nan 0.000 0.492 524 E N 2.397 122.501 120.200 -0.159 0.000 2.317 524 E HA 0.384 4.744 4.350 0.016 0.000 0.270 524 E C -2.697 173.550 176.600 -0.588 0.000 0.899 524 E CA -1.113 55.110 56.400 -0.294 0.000 0.814 524 E CB 2.012 31.558 29.700 -0.256 0.000 1.296 524 E HN 0.463 nan 8.360 nan 0.000 0.404 525 P HA 0.054 nan 4.420 nan 0.000 0.276 525 P C -0.658 176.614 177.300 -0.045 0.000 1.261 525 P CA -0.335 62.692 63.100 -0.122 0.000 0.800 525 P CB 0.689 32.335 31.700 -0.090 0.000 1.066 526 Q N 0.890 120.727 119.800 0.060 0.000 3.004 526 Q HA 0.155 4.505 4.340 0.016 0.000 0.256 526 Q C -0.338 175.754 176.000 0.153 0.000 1.387 526 Q CA 0.580 56.526 55.803 0.238 0.000 0.962 526 Q CB -0.231 28.668 28.738 0.268 0.000 1.676 526 Q HN 0.362 nan 8.270 nan 0.000 0.568 527 D N -0.148 120.125 120.400 -0.212 0.000 2.677 527 D HA 0.293 4.943 4.640 0.016 0.000 0.298 527 D C -1.975 173.962 176.300 -0.604 0.000 1.250 527 D CA -0.549 53.232 54.000 -0.366 0.000 0.888 527 D CB 1.706 42.438 40.800 -0.114 0.000 1.397 527 D HN 0.101 nan 8.370 nan 0.000 0.461 528 Y N 1.306 121.317 120.300 -0.482 0.000 2.361 528 Y HA 0.463 5.022 4.550 0.016 0.000 0.328 528 Y C -1.532 174.324 175.900 -0.073 0.000 1.044 528 Y CA -0.922 57.047 58.100 -0.219 0.000 1.085 528 Y CB 1.074 39.408 38.460 -0.211 0.000 1.194 528 Y HN 0.358 nan 8.280 nan 0.000 0.438 529 R N 8.089 128.527 120.500 -0.103 0.000 2.320 529 R HA 0.547 4.897 4.340 0.016 0.000 0.319 529 R C -2.947 173.226 176.300 -0.211 0.000 0.969 529 R CA -1.864 54.096 56.100 -0.233 0.000 0.857 529 R CB 1.215 31.334 30.300 -0.302 0.000 1.160 529 R HN 0.429 nan 8.270 nan 0.000 0.491 530 P HA 0.003 nan 4.420 nan 0.000 0.272 530 P C 0.574 177.923 177.300 0.082 0.000 1.230 530 P CA -0.211 62.824 63.100 -0.108 0.000 0.788 530 P CB 0.701 32.308 31.700 -0.156 0.000 0.949 531 M N 2.400 122.056 119.600 0.092 0.000 2.108 531 M HA -0.189 4.301 4.480 0.016 0.000 0.261 531 M C 1.038 177.523 176.300 0.308 0.000 1.066 531 M CA 1.980 57.367 55.300 0.145 0.000 1.107 531 M CB -0.376 32.234 32.600 0.017 0.000 1.356 531 M HN 0.305 nan 8.290 nan 0.000 0.406 532 N N -0.592 118.228 118.700 0.200 0.000 2.375 532 N HA -0.096 4.654 4.740 0.016 0.000 0.220 532 N C -0.150 175.463 175.510 0.171 0.000 1.170 532 N CA 0.024 53.179 53.050 0.176 0.000 0.833 532 N CB -0.959 37.595 38.487 0.111 0.000 1.069 532 N HN 0.377 nan 8.380 nan 0.000 0.479 533 H N 1.513 120.671 119.070 0.146 0.000 3.004 533 H HA 0.004 4.570 4.556 0.016 0.000 0.316 533 H C 0.277 175.707 175.328 0.169 0.000 1.014 533 H CA 0.465 56.605 56.048 0.152 0.000 1.454 533 H CB 1.097 30.985 29.762 0.211 0.000 1.472 533 H HN 0.185 nan 8.280 nan 0.000 0.571 534 E N 3.809 124.026 120.200 0.030 0.000 2.147 534 E HA -0.184 4.175 4.350 0.016 0.000 0.199 534 E C 1.804 178.478 176.600 0.125 0.000 1.005 534 E CA 1.771 58.202 56.400 0.052 0.000 0.810 534 E CB -0.041 29.619 29.700 -0.067 0.000 0.736 534 E HN 0.652 nan 8.360 nan 0.000 0.460 535 A N -0.683 122.324 122.820 0.312 0.000 2.251 535 A HA 0.122 4.452 4.320 0.016 0.000 0.209 535 A C 0.773 178.054 177.584 -0.505 0.000 1.187 535 A CA 0.164 52.155 52.037 -0.077 0.000 0.823 535 A CB -0.117 18.805 19.000 -0.129 0.000 0.846 535 A HN 0.210 nan 8.150 nan 0.000 0.486 536 F N -0.565 119.363 119.950 -0.036 0.000 2.735 536 F HA 0.261 4.797 4.527 0.015 0.000 0.304 536 F C 1.532 177.169 175.800 -0.271 0.000 1.119 536 F CA -0.354 57.473 58.000 -0.288 0.000 1.280 536 F CB 0.438 39.094 39.000 -0.574 0.000 0.994 536 F HN 0.044 nan 8.300 nan 0.000 0.520 537 K N 0.229 120.612 120.400 -0.028 0.000 2.097 537 K HA -0.152 4.178 4.320 0.016 0.000 0.206 537 K C 1.082 177.665 176.600 -0.029 0.000 1.049 537 K CA 1.617 57.904 56.287 -0.001 0.000 0.933 537 K CB -0.053 32.449 32.500 0.003 0.000 0.717 537 K HN 0.178 nan 8.250 nan 0.000 0.442 538 D N 0.874 121.231 120.400 -0.072 0.000 2.149 538 D HA -0.105 4.545 4.640 0.016 0.000 0.201 538 D C 1.731 178.005 176.300 -0.044 0.000 0.972 538 D CA 1.060 55.024 54.000 -0.060 0.000 0.835 538 D CB 0.008 40.763 40.800 -0.076 0.000 0.966 538 D HN 0.173 nan 8.370 nan 0.000 0.476 539 E N 0.603 120.751 120.200 -0.087 0.000 2.106 539 E HA -0.075 4.285 4.350 0.016 0.000 0.192 539 E C 2.095 178.742 176.600 0.077 0.000 0.984 539 E CA 0.127 56.501 56.400 -0.043 0.000 0.806 539 E CB -0.195 29.412 29.700 -0.155 0.000 0.750 539 E HN 0.219 nan 8.360 nan 0.000 0.458 540 L N 0.769 122.028 121.223 0.059 0.000 2.017 540 L HA -0.235 4.115 4.340 0.016 0.000 0.208 540 L C 1.860 178.818 176.870 0.147 0.000 1.073 540 L CA 1.613 56.642 54.840 0.315 0.000 0.745 540 L CB -0.034 42.226 42.059 0.334 0.000 0.894 540 L HN 0.020 nan 8.230 nan 0.000 0.432 541 K N -0.960 119.475 120.400 0.058 0.000 2.026 541 K HA -0.143 4.187 4.320 0.016 0.000 0.208 541 K C 1.943 178.518 176.600 -0.041 0.000 1.048 541 K CA 1.941 58.217 56.287 -0.017 0.000 0.929 541 K CB -0.379 32.098 32.500 -0.038 0.000 0.713 541 K HN 0.370 nan 8.250 nan 0.000 0.439 542 T N 0.978 115.533 114.554 0.001 0.000 2.720 542 T HA -0.164 4.196 4.350 0.016 0.000 0.268 542 T C 1.490 176.183 174.700 -0.012 0.000 1.037 542 T CA 1.296 63.397 62.100 0.002 0.000 1.144 542 T CB -0.294 68.601 68.868 0.045 0.000 0.864 542 T HN 0.167 nan 8.240 nan 0.000 0.444 543 F N 1.811 121.706 119.950 -0.091 0.000 2.259 543 F HA 0.058 4.594 4.527 0.015 0.000 0.298 543 F C 2.418 178.070 175.800 -0.247 0.000 1.088 543 F CA 0.754 58.649 58.000 -0.175 0.000 1.358 543 F CB -0.016 38.840 39.000 -0.240 0.000 1.040 543 F HN -0.130 nan 8.300 nan 0.000 0.505 544 R N 0.367 120.736 120.500 -0.217 0.000 2.127 544 R HA -0.107 4.243 4.340 0.016 0.000 0.238 544 R C 2.023 178.237 176.300 -0.144 0.000 1.134 544 R CA 1.131 57.117 56.100 -0.189 0.000 0.975 544 R CB -0.937 29.278 30.300 -0.142 0.000 0.865 544 R HN 0.374 nan 8.270 nan 0.000 0.447 545 L N 0.584 121.700 121.223 -0.179 0.000 2.622 545 L HA -0.053 4.297 4.340 0.016 0.000 0.233 545 L C 1.539 178.405 176.870 -0.007 0.000 1.156 545 L CA 0.888 55.695 54.840 -0.055 0.000 0.866 545 L CB -0.106 41.895 42.059 -0.098 0.000 0.980 545 L HN 0.068 nan 8.230 nan 0.000 0.448 546 K N -0.590 119.672 120.400 -0.229 0.000 2.353 546 K HA 0.084 4.414 4.320 0.016 0.000 0.195 546 K C 0.913 177.353 176.600 -0.266 0.000 1.031 546 K CA 0.026 56.126 56.287 -0.312 0.000 1.079 546 K CB 0.451 32.592 32.500 -0.599 0.000 0.857 546 K HN 0.280 nan 8.250 nan 0.000 0.535 547 T N -1.380 113.082 114.554 -0.154 0.000 2.828 547 T HA 0.140 4.499 4.350 0.016 0.000 0.290 547 T C 1.074 175.717 174.700 -0.096 0.000 1.019 547 T CA -0.671 61.377 62.100 -0.086 0.000 1.031 547 T CB 2.030 70.918 68.868 0.033 0.000 1.001 547 T HN 0.055 nan 8.240 nan 0.000 0.531 548 R N 0.335 120.750 120.500 -0.141 0.000 2.115 548 R HA 0.062 4.412 4.340 0.016 0.000 0.226 548 R C 0.584 176.709 176.300 -0.292 0.000 1.100 548 R CA 0.805 56.786 56.100 -0.198 0.000 0.980 548 R CB -0.174 30.017 30.300 -0.181 0.000 0.875 548 R HN 0.671 nan 8.270 nan 0.000 0.445 549 S N -1.453 114.098 115.700 -0.248 0.000 2.550 549 S HA 0.484 4.964 4.470 0.016 0.000 0.270 549 S C -1.886 172.669 174.600 -0.075 0.000 1.145 549 S CA -1.043 56.961 58.200 -0.327 0.000 0.852 549 S CB 0.715 63.795 63.200 -0.199 0.000 1.119 549 S HN 0.355 nan 8.310 nan 0.000 0.465 550 W N 0.000 121.291 121.300 -0.015 0.000 2.388 550 W HA 0.000 4.667 4.660 0.012 0.000 0.303 550 W CA 0.000 57.347 57.345 0.004 0.000 1.226 550 W CB 0.000 29.462 29.460 0.003 0.000 1.126 550 W HN 0.000 nan 8.180 nan 0.000 0.535