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 3dqg_1_A DATA FIRST_RESID 418 DATA SEQUENCE DVTPLSLGIE TLGGIMTKLI TRNTTIPTKK SQVFSTAADG QTQVQIKVFQ DATA SEQUENCE GEREMATSNK LLGQFSLVGI PPAPRGVPQV EVTFDIDANG IVNVSARDRG DATA SEQUENCE TGKEQQIVIQ SSGGLSKDQI ENMIKEAEKN AAEDAKRKEL VEVINQAE 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 418 D HA 0.000 nan 4.640 nan 0.000 0.175 418 D C 0.000 176.311 176.300 0.018 0.000 2.045 418 D CA 0.000 54.009 54.000 0.015 0.000 0.868 418 D CB 0.000 40.808 40.800 0.013 0.000 0.688 419 V N -0.517 119.409 119.914 0.019 0.000 3.074 419 V HA 0.855 4.975 4.120 0.000 0.000 0.314 419 V C 0.386 176.496 176.094 0.028 0.000 1.117 419 V CA -0.241 62.073 62.300 0.023 0.000 1.014 419 V CB 1.185 33.020 31.823 0.020 0.000 1.057 419 V HN 0.207 nan 8.190 nan 0.000 0.438 420 T N 0.276 114.850 114.554 0.034 0.000 2.870 420 T HA 0.390 4.740 4.350 0.000 0.000 0.300 420 T C -1.389 173.332 174.700 0.035 0.000 0.989 420 T CA -0.781 61.343 62.100 0.040 0.000 1.139 420 T CB 1.021 69.921 68.868 0.053 0.000 0.920 420 T HN 0.765 nan 8.240 nan 0.000 0.537 421 P HA 0.213 nan 4.420 nan 0.000 0.230 421 P C 0.004 177.324 177.300 0.034 0.000 1.168 421 P CA 0.268 63.386 63.100 0.030 0.000 0.793 421 P CB 0.382 32.099 31.700 0.027 0.000 0.851 422 L N -1.332 119.917 121.223 0.043 0.000 2.393 422 L HA 0.350 4.690 4.340 0.000 0.000 0.260 422 L C 0.170 177.077 176.870 0.061 0.000 1.002 422 L CA -0.989 53.880 54.840 0.049 0.000 0.818 422 L CB 2.180 44.272 42.059 0.054 0.000 1.369 422 L HN -0.345 nan 8.230 nan 0.000 0.412 423 S N 1.559 117.293 115.700 0.057 0.000 2.579 423 S HA 0.535 5.005 4.470 0.000 0.000 0.275 423 S C -0.427 174.233 174.600 0.100 0.000 1.345 423 S CA -0.235 58.002 58.200 0.061 0.000 1.031 423 S CB 0.401 63.625 63.200 0.040 0.000 0.892 423 S HN 0.277 nan 8.310 nan 0.000 0.529 424 L N 1.391 122.682 121.223 0.113 0.000 2.410 424 L HA 0.793 5.133 4.340 0.000 0.000 0.270 424 L C 0.442 177.387 176.870 0.124 0.000 0.983 424 L CA -0.351 54.616 54.840 0.212 0.000 0.822 424 L CB 2.121 44.374 42.059 0.325 0.000 1.285 424 L HN 0.870 nan 8.230 nan 0.000 0.409 425 G N 2.275 111.208 108.800 0.222 0.000 2.570 425 G HA2 0.626 4.586 3.960 0.000 0.000 0.310 425 G HA3 0.626 4.586 3.960 0.000 0.000 0.310 425 G C -1.756 173.285 174.900 0.235 0.000 1.266 425 G CA -0.552 44.558 45.100 0.016 0.000 0.825 425 G HN 0.660 nan 8.290 nan 0.000 0.483 426 I N -2.328 118.302 120.570 0.100 0.000 2.892 426 I HA 0.795 4.965 4.170 0.000 0.000 0.306 426 I C -0.434 175.729 176.117 0.076 0.000 1.078 426 I CA -1.003 60.363 61.300 0.109 0.000 1.032 426 I CB 2.551 40.507 38.000 -0.074 0.000 1.229 426 I HN 0.573 nan 8.210 nan 0.000 0.435 427 E N 2.816 123.102 120.200 0.143 0.000 2.289 427 E HA 0.383 4.733 4.350 0.000 0.000 0.278 427 E C -0.708 175.863 176.600 -0.049 0.000 1.032 427 E CA -0.392 56.048 56.400 0.066 0.000 0.854 427 E CB 1.024 30.830 29.700 0.177 0.000 1.046 427 E HN 0.808 nan 8.360 nan 0.000 0.409 428 T N 1.314 115.835 114.554 -0.054 0.000 2.905 428 T HA 0.321 4.671 4.350 0.000 0.000 0.283 428 T C 0.129 174.815 174.700 -0.023 0.000 1.031 428 T CA -1.033 61.032 62.100 -0.057 0.000 1.002 428 T CB 0.777 69.640 68.868 -0.008 0.000 1.200 428 T HN 0.444 nan 8.240 nan 0.000 0.560 429 L N 1.593 122.812 121.223 -0.006 0.000 2.653 429 L HA 0.339 4.679 4.340 0.000 0.000 0.288 429 L C 1.395 178.262 176.870 -0.005 0.000 1.243 429 L CA 2.360 57.199 54.840 -0.002 0.000 0.906 429 L CB -0.753 41.313 42.059 0.012 0.000 1.154 429 L HN 1.301 nan 8.230 nan 0.000 0.498 430 G N 2.336 111.130 108.800 -0.010 0.000 2.157 430 G HA2 -0.023 3.937 3.960 0.000 0.000 0.248 430 G HA3 -0.023 3.937 3.960 0.000 0.000 0.248 430 G C 1.098 175.982 174.900 -0.027 0.000 0.979 430 G CA 0.376 45.468 45.100 -0.014 0.000 0.650 430 G HN 2.164 nan 8.290 nan 0.000 0.529 431 G N -1.004 107.776 108.800 -0.033 0.000 2.136 431 G HA2 -0.186 3.774 3.960 0.000 0.000 0.242 431 G HA3 -0.186 3.774 3.960 0.000 0.000 0.242 431 G C 0.289 175.138 174.900 -0.086 0.000 0.989 431 G CA 0.315 45.379 45.100 -0.060 0.000 0.682 431 G HN 1.199 nan 8.290 nan 0.000 0.522 432 I N 0.620 121.154 120.570 -0.060 0.000 2.441 432 I HA 0.342 4.512 4.170 0.000 0.000 0.287 432 I C 0.969 177.044 176.117 -0.070 0.000 1.049 432 I CA -0.740 60.527 61.300 -0.056 0.000 1.381 432 I CB 1.095 39.083 38.000 -0.021 0.000 1.409 432 I HN 0.235 nan 8.210 nan 0.000 0.523 433 M N 6.760 126.308 119.600 -0.087 0.000 2.220 433 M HA 0.145 4.625 4.480 0.000 0.000 0.343 433 M C -0.296 175.995 176.300 -0.015 0.000 1.470 433 M CA 0.513 55.772 55.300 -0.069 0.000 1.161 433 M CB -0.044 32.502 32.600 -0.091 0.000 1.737 433 M HN 0.476 nan 8.290 nan 0.000 0.464 434 T N 6.601 121.161 114.554 0.010 0.000 2.762 434 T HA 0.315 4.665 4.350 0.000 0.000 0.303 434 T C -0.213 174.499 174.700 0.022 0.000 0.977 434 T CA -0.613 61.514 62.100 0.045 0.000 0.961 434 T CB 0.038 68.981 68.868 0.126 0.000 0.944 434 T HN 0.554 nan 8.240 nan 0.000 0.481 435 K N 3.385 123.787 120.400 0.004 0.000 2.339 435 K HA 0.240 4.560 4.320 0.000 0.000 0.286 435 K C 0.391 176.943 176.600 -0.079 0.000 1.050 435 K CA -0.418 55.850 56.287 -0.032 0.000 0.956 435 K CB 1.052 33.543 32.500 -0.014 0.000 0.990 435 K HN 0.348 nan 8.250 nan 0.000 0.475 436 L N 3.207 124.305 121.223 -0.209 0.000 2.316 436 L HA 0.200 4.540 4.340 0.000 0.000 0.207 436 L C 0.428 177.187 176.870 -0.186 0.000 1.070 436 L CA 0.850 55.520 54.840 -0.283 0.000 0.820 436 L CB 0.387 42.025 42.059 -0.703 0.000 0.992 436 L HN 0.548 nan 8.230 nan 0.000 0.466 437 I N -0.322 120.162 120.570 -0.143 0.000 2.410 437 I HA 0.229 4.399 4.170 0.000 0.000 0.286 437 I C -0.048 176.069 176.117 0.002 0.000 1.009 437 I CA -0.566 60.717 61.300 -0.029 0.000 1.111 437 I CB 1.626 39.653 38.000 0.045 0.000 1.262 437 I HN 0.046 nan 8.210 nan 0.000 0.443 438 T N 2.598 117.153 114.554 0.002 0.000 2.882 438 T HA 0.327 4.677 4.350 0.000 0.000 0.287 438 T C 0.316 175.030 174.700 0.023 0.000 1.014 438 T CA -0.737 61.369 62.100 0.010 0.000 1.049 438 T CB 1.312 70.182 68.868 0.004 0.000 1.001 438 T HN 0.590 nan 8.240 nan 0.000 0.525 439 R N 1.174 121.689 120.500 0.025 0.000 2.697 439 R HA -0.046 4.294 4.340 0.000 0.000 0.265 439 R C 0.148 176.462 176.300 0.023 0.000 1.009 439 R CA 0.473 56.590 56.100 0.028 0.000 1.099 439 R CB -0.210 30.105 30.300 0.025 0.000 0.965 439 R HN 0.858 nan 8.270 nan 0.000 0.428 440 N N 0.560 119.274 118.700 0.024 0.000 2.850 440 N HA -0.148 4.592 4.740 0.000 0.000 0.249 440 N C -1.213 174.309 175.510 0.020 0.000 1.060 440 N CA 1.625 54.687 53.050 0.020 0.000 0.825 440 N CB -1.243 37.253 38.487 0.015 0.000 1.132 440 N HN 0.627 nan 8.380 nan 0.000 0.564 441 T N 1.207 115.776 114.554 0.024 0.000 2.851 441 T HA 0.195 4.545 4.350 0.000 0.000 0.298 441 T C 0.666 175.382 174.700 0.026 0.000 0.977 441 T CA 0.135 62.250 62.100 0.024 0.000 1.126 441 T CB 0.943 69.828 68.868 0.028 0.000 0.916 441 T HN 0.015 nan 8.240 nan 0.000 0.529 442 T N 4.709 119.277 114.554 0.022 0.000 2.928 442 T HA 0.297 4.647 4.350 0.000 0.000 0.305 442 T C 0.562 175.278 174.700 0.026 0.000 1.035 442 T CA -0.069 62.043 62.100 0.021 0.000 1.145 442 T CB -0.300 68.579 68.868 0.017 0.000 0.963 442 T HN 0.532 nan 8.240 nan 0.000 0.545 443 I N 1.839 122.425 120.570 0.026 0.000 2.646 443 I HA 0.712 4.882 4.170 0.000 0.000 0.299 443 I C -2.642 173.489 176.117 0.023 0.000 1.036 443 I CA -3.253 58.064 61.300 0.030 0.000 1.074 443 I CB 2.278 40.299 38.000 0.034 0.000 1.258 443 I HN 0.324 nan 8.210 nan 0.000 0.430 444 P HA 0.274 nan 4.420 nan 0.000 0.274 444 P C -0.548 176.772 177.300 0.033 0.000 1.231 444 P CA 0.091 63.208 63.100 0.028 0.000 0.790 444 P CB 1.495 33.209 31.700 0.023 0.000 0.951 445 T N -0.369 114.211 114.554 0.043 0.000 2.762 445 T HA 0.478 4.828 4.350 0.000 0.000 0.301 445 T C -1.800 172.938 174.700 0.062 0.000 1.299 445 T CA -0.731 61.397 62.100 0.047 0.000 1.005 445 T CB 1.448 70.343 68.868 0.046 0.000 1.377 445 T HN 0.507 nan 8.240 nan 0.000 0.504 446 K N 1.984 122.420 120.400 0.061 0.000 2.482 446 K HA 0.633 4.953 4.320 0.000 0.000 0.251 446 K C -1.674 174.968 176.600 0.071 0.000 0.936 446 K CA -0.718 55.616 56.287 0.079 0.000 0.791 446 K CB 1.639 34.177 32.500 0.063 0.000 1.213 446 K HN 0.556 nan 8.250 nan 0.000 0.428 447 K N 1.848 122.304 120.400 0.094 0.000 2.498 447 K HA 0.382 4.702 4.320 0.000 0.000 0.254 447 K C -1.569 175.077 176.600 0.076 0.000 0.933 447 K CA -0.605 55.715 56.287 0.055 0.000 0.806 447 K CB 1.873 34.380 32.500 0.013 0.000 1.301 447 K HN 0.780 nan 8.250 nan 0.000 0.432 448 S N 2.030 117.759 115.700 0.049 0.000 2.568 448 S HA 0.522 4.992 4.470 0.000 0.000 0.293 448 S C -1.151 173.454 174.600 0.008 0.000 1.089 448 S CA -0.762 57.479 58.200 0.067 0.000 0.945 448 S CB 2.128 65.370 63.200 0.070 0.000 1.077 448 S HN 0.670 nan 8.310 nan 0.000 0.485 449 Q N 0.928 120.735 119.800 0.013 0.000 2.377 449 Q HA 0.603 4.943 4.340 0.000 0.000 0.279 449 Q C -2.102 173.741 176.000 -0.262 0.000 1.049 449 Q CA -0.851 54.844 55.803 -0.180 0.000 0.825 449 Q CB 2.224 30.790 28.738 -0.286 0.000 1.401 449 Q HN 0.700 nan 8.270 nan 0.000 0.404 450 V N 3.963 123.641 119.914 -0.392 0.000 2.439 450 V HA 0.544 4.664 4.120 0.000 0.000 0.282 450 V C -0.734 175.034 176.094 -0.544 0.000 1.039 450 V CA -0.096 62.041 62.300 -0.271 0.000 0.913 450 V CB 0.659 32.402 31.823 -0.133 0.000 0.983 450 V HN 0.609 nan 8.190 nan 0.000 0.460 451 F N 1.790 121.745 119.950 0.008 0.000 2.639 451 F HA 0.760 5.287 4.527 0.000 0.000 0.339 451 F C 0.549 176.351 175.800 0.004 0.000 1.071 451 F CA -0.477 57.525 58.000 0.003 0.000 0.994 451 F CB 2.153 41.154 39.000 0.003 0.000 1.341 451 F HN 0.461 nan 8.300 nan 0.000 0.498 452 S N -1.168 114.662 115.700 0.216 0.000 2.811 452 S HA 0.635 5.105 4.470 0.000 0.000 0.311 452 S C -0.858 173.798 174.600 0.094 0.000 1.152 452 S CA -0.564 57.705 58.200 0.115 0.000 0.864 452 S CB 1.262 64.502 63.200 0.066 0.000 1.226 452 S HN 0.731 nan 8.310 nan 0.000 0.541 453 T N -0.117 114.471 114.554 0.057 0.000 2.882 453 T HA 0.669 5.020 4.350 0.000 0.000 0.287 453 T C 0.901 175.620 174.700 0.032 0.000 1.014 453 T CA -0.109 62.013 62.100 0.036 0.000 1.049 453 T CB 1.166 70.050 68.868 0.026 0.000 1.001 453 T HN 0.705 nan 8.240 nan 0.000 0.525 454 A N 0.773 123.605 122.820 0.021 0.000 2.063 454 A HA 0.685 5.005 4.320 0.000 0.000 0.211 454 A C 1.280 178.871 177.584 0.012 0.000 1.177 454 A CA 0.340 52.388 52.037 0.017 0.000 0.759 454 A CB -0.332 18.674 19.000 0.011 0.000 0.857 454 A HN 1.275 nan 8.150 nan 0.000 0.468 455 A N 0.278 123.104 122.820 0.010 0.000 2.365 455 A HA 0.571 4.891 4.320 0.000 0.000 0.318 455 A C -1.425 176.165 177.584 0.009 0.000 1.091 455 A CA -0.690 51.352 52.037 0.008 0.000 0.763 455 A CB 0.590 19.593 19.000 0.005 0.000 1.248 455 A HN 0.138 nan 8.150 nan 0.000 0.442 456 D N 1.095 121.500 120.400 0.008 0.000 2.493 456 D HA 0.367 5.007 4.640 0.000 0.000 0.240 456 D C 1.347 177.651 176.300 0.007 0.000 1.142 456 D CA 2.121 56.126 54.000 0.008 0.000 0.872 456 D CB 0.687 41.490 40.800 0.006 0.000 1.173 456 D HN 1.281 nan 8.370 nan 0.000 0.467 457 G N 2.480 111.285 108.800 0.008 0.000 2.148 457 G HA2 -0.339 3.621 3.960 0.000 0.000 0.254 457 G HA3 -0.339 3.621 3.960 0.000 0.000 0.254 457 G C 0.393 175.298 174.900 0.008 0.000 0.981 457 G CA 0.360 45.465 45.100 0.008 0.000 0.670 457 G HN 0.639 nan 8.290 nan 0.000 0.528 458 Q N 0.656 120.461 119.800 0.008 0.000 2.289 458 Q HA 0.428 4.768 4.340 0.000 0.000 0.273 458 Q C 1.606 177.612 176.000 0.008 0.000 1.029 458 Q CA 0.979 56.787 55.803 0.007 0.000 0.896 458 Q CB 0.359 29.102 28.738 0.008 0.000 1.182 458 Q HN 0.548 nan 8.270 nan 0.000 0.385 459 T N 0.189 114.748 114.554 0.007 0.000 3.010 459 T HA 0.129 4.479 4.350 0.000 0.000 0.257 459 T C 0.197 174.902 174.700 0.008 0.000 1.020 459 T CA -0.218 61.888 62.100 0.009 0.000 0.938 459 T CB 0.414 69.287 68.868 0.009 0.000 1.049 459 T HN 0.593 nan 8.240 nan 0.000 0.522 460 Q N 1.449 121.251 119.800 0.002 0.000 2.356 460 Q HA 0.603 4.943 4.340 0.000 0.000 0.270 460 Q C -1.461 174.530 176.000 -0.015 0.000 1.058 460 Q CA -0.976 54.825 55.803 -0.003 0.000 0.802 460 Q CB 2.565 31.300 28.738 -0.005 0.000 1.303 460 Q HN 0.324 nan 8.270 nan 0.000 0.444 461 V N 0.585 120.482 119.914 -0.029 0.000 2.604 461 V HA 0.570 4.690 4.120 0.000 0.000 0.305 461 V C -1.034 174.991 176.094 -0.115 0.000 1.043 461 V CA -0.804 61.460 62.300 -0.059 0.000 0.888 461 V CB 1.742 33.535 31.823 -0.050 0.000 0.995 461 V HN 0.824 nan 8.190 nan 0.000 0.429 462 Q N 3.666 123.385 119.800 -0.135 0.000 2.325 462 Q HA 0.606 4.946 4.340 0.000 0.000 0.262 462 Q C -1.394 174.446 176.000 -0.267 0.000 0.968 462 Q CA -0.637 55.052 55.803 -0.189 0.000 0.877 462 Q CB 2.621 31.290 28.738 -0.116 0.000 1.253 462 Q HN 0.782 nan 8.270 nan 0.000 0.448 463 I N 3.140 123.433 120.570 -0.463 0.000 2.307 463 I HA 0.162 4.332 4.170 0.000 0.000 0.289 463 I C -0.261 175.645 176.117 -0.351 0.000 1.021 463 I CA 0.014 61.012 61.300 -0.503 0.000 1.224 463 I CB 0.673 38.123 38.000 -0.916 0.000 1.376 463 I HN 0.223 nan 8.210 nan 0.000 0.470 464 K N 5.557 125.846 120.400 -0.184 0.000 2.316 464 K HA 0.552 4.872 4.320 0.000 0.000 0.267 464 K C -0.999 175.519 176.600 -0.135 0.000 1.025 464 K CA -0.657 55.531 56.287 -0.166 0.000 0.896 464 K CB 1.778 34.245 32.500 -0.055 0.000 1.124 464 K HN 0.244 nan 8.250 nan 0.000 0.451 465 V N 4.985 124.771 119.914 -0.213 0.000 2.406 465 V HA 0.347 4.467 4.120 0.000 0.000 0.272 465 V C -0.493 175.457 176.094 -0.239 0.000 1.043 465 V CA -0.446 61.814 62.300 -0.067 0.000 0.915 465 V CB -0.138 31.636 31.823 -0.082 0.000 0.988 465 V HN 0.523 nan 8.190 nan 0.000 0.466 466 F N 2.729 122.745 119.950 0.111 0.000 2.538 466 F HA 0.588 5.115 4.527 0.000 0.000 0.325 466 F C 0.176 176.033 175.800 0.095 0.000 1.066 466 F CA -0.560 57.485 58.000 0.075 0.000 0.946 466 F CB 2.013 41.041 39.000 0.047 0.000 1.199 466 F HN 0.390 nan 8.300 nan 0.000 0.473 467 Q N 1.740 121.712 119.800 0.286 0.000 2.330 467 Q HA 0.674 5.014 4.340 0.000 0.000 0.269 467 Q C -0.542 175.551 176.000 0.156 0.000 1.022 467 Q CA -0.460 55.455 55.803 0.187 0.000 0.796 467 Q CB 2.070 30.883 28.738 0.126 0.000 1.271 467 Q HN 0.976 nan 8.270 nan 0.000 0.450 468 G N 2.228 111.095 108.800 0.111 0.000 2.369 468 G HA2 -0.056 3.904 3.960 0.000 0.000 0.295 468 G HA3 -0.056 3.904 3.960 0.000 0.000 0.295 468 G C -0.591 174.334 174.900 0.042 0.000 1.298 468 G CA -0.480 44.661 45.100 0.068 0.000 0.940 468 G HN 0.524 nan 8.290 nan 0.000 0.536 469 E N -0.269 119.943 120.200 0.020 0.000 2.473 469 E HA 0.121 4.471 4.350 0.000 0.000 0.204 469 E C 1.070 177.663 176.600 -0.011 0.000 0.994 469 E CA -0.096 56.308 56.400 0.007 0.000 0.945 469 E CB 0.266 29.971 29.700 0.008 0.000 0.990 469 E HN 0.370 nan 8.360 nan 0.000 0.493 470 R N 1.548 122.033 120.500 -0.025 0.000 2.623 470 R HA 0.012 4.352 4.340 0.000 0.000 0.271 470 R C 1.249 177.513 176.300 -0.061 0.000 1.043 470 R CA 0.205 56.278 56.100 -0.045 0.000 1.083 470 R CB 0.542 30.805 30.300 -0.063 0.000 0.974 470 R HN 0.253 nan 8.270 nan 0.000 0.436 471 E N 1.885 122.053 120.200 -0.053 0.000 2.208 471 E HA -0.135 4.216 4.350 0.000 0.000 0.193 471 E C 0.122 176.669 176.600 -0.088 0.000 0.988 471 E CA 0.539 56.904 56.400 -0.057 0.000 0.828 471 E CB 0.206 29.883 29.700 -0.038 0.000 0.763 471 E HN 0.264 nan 8.360 nan 0.000 0.478 472 M N 0.654 120.194 119.600 -0.099 0.000 2.341 472 M HA 0.160 4.640 4.480 0.000 0.000 0.336 472 M C 0.593 176.754 176.300 -0.231 0.000 1.489 472 M CA -0.012 55.209 55.300 -0.131 0.000 1.278 472 M CB 1.117 33.657 32.600 -0.100 0.000 1.657 472 M HN 0.082 nan 8.290 nan 0.000 0.455 473 A N 2.916 125.545 122.820 -0.318 0.000 1.892 473 A HA -0.196 4.124 4.320 0.000 0.000 0.218 473 A C 1.945 178.906 177.584 -1.037 0.000 1.188 473 A CA 2.470 54.105 52.037 -0.669 0.000 0.631 473 A CB -1.417 17.191 19.000 -0.654 0.000 0.822 473 A HN 0.888 nan 8.150 nan 0.000 0.447 474 T N -3.263 110.924 114.554 -0.613 0.000 3.113 474 T HA 0.018 4.368 4.350 0.000 0.000 0.263 474 T C 1.522 176.120 174.700 -0.170 0.000 1.143 474 T CA 1.399 63.283 62.100 -0.360 0.000 1.090 474 T CB -0.276 68.533 68.868 -0.099 0.000 0.922 474 T HN 0.240 nan 8.240 nan 0.000 0.521 475 S N 1.420 117.008 115.700 -0.187 0.000 2.562 475 S HA 0.159 4.629 4.470 0.000 0.000 0.221 475 S C 0.764 175.333 174.600 -0.052 0.000 0.975 475 S CA -0.347 57.803 58.200 -0.084 0.000 0.918 475 S CB -0.210 62.947 63.200 -0.071 0.000 0.772 475 S HN 0.560 nan 8.310 nan 0.000 0.531 476 N N 1.815 120.455 118.700 -0.100 0.000 2.448 476 N HA 0.195 4.935 4.740 0.000 0.000 0.274 476 N C -0.197 175.472 175.510 0.265 0.000 1.239 476 N CA -0.338 52.742 53.050 0.049 0.000 0.982 476 N CB 0.398 38.894 38.487 0.014 0.000 1.199 476 N HN 0.097 nan 8.380 nan 0.000 0.576 477 K N 1.311 121.886 120.400 0.293 0.000 2.262 477 K HA 0.192 4.512 4.320 0.000 0.000 0.282 477 K C -0.652 176.085 176.600 0.228 0.000 1.066 477 K CA -0.555 55.873 56.287 0.236 0.000 0.901 477 K CB 0.340 32.913 32.500 0.121 0.000 1.089 477 K HN 0.297 nan 8.250 nan 0.000 0.476 478 L N 6.205 127.465 121.223 0.062 0.000 2.477 478 L HA 0.043 4.383 4.340 0.000 0.000 0.272 478 L C 0.331 177.078 176.870 -0.204 0.000 1.157 478 L CA 0.632 55.237 54.840 -0.393 0.000 0.889 478 L CB 0.420 42.257 42.059 -0.369 0.000 1.158 478 L HN 0.832 nan 8.230 nan 0.000 0.473 479 L N 4.544 125.633 121.223 -0.224 0.000 2.470 479 L HA 0.474 4.814 4.340 0.000 0.000 0.219 479 L C 0.942 177.738 176.870 -0.123 0.000 1.071 479 L CA 0.357 55.124 54.840 -0.121 0.000 0.850 479 L CB -0.079 41.936 42.059 -0.073 0.000 1.040 479 L HN 0.800 nan 8.230 nan 0.000 0.475 480 G N -0.394 108.309 108.800 -0.162 0.000 2.489 480 G HA2 0.439 4.399 3.960 0.000 0.000 0.291 480 G HA3 0.439 4.399 3.960 0.000 0.000 0.291 480 G C -2.120 172.726 174.900 -0.089 0.000 1.487 480 G CA -0.317 44.728 45.100 -0.093 0.000 0.795 480 G HN -0.118 nan 8.290 nan 0.000 0.513 481 Q N -0.625 119.176 119.800 0.003 0.000 2.320 481 Q HA 0.692 5.032 4.340 0.000 0.000 0.272 481 Q C -1.726 174.361 176.000 0.144 0.000 1.023 481 Q CA -0.964 54.834 55.803 -0.009 0.000 0.855 481 Q CB 2.108 30.800 28.738 -0.077 0.000 1.367 481 Q HN 1.088 nan 8.270 nan 0.000 0.406 482 F N -0.791 119.118 119.950 -0.068 0.000 2.711 482 F HA 0.822 5.349 4.527 0.000 0.000 0.313 482 F C -1.384 174.395 175.800 -0.035 0.000 1.141 482 F CA -0.867 57.104 58.000 -0.049 0.000 0.941 482 F CB 1.485 40.456 39.000 -0.049 0.000 1.349 482 F HN 0.309 nan 8.300 nan 0.000 0.464 483 S N 1.164 116.898 115.700 0.058 0.000 2.607 483 S HA 0.741 5.211 4.470 0.000 0.000 0.303 483 S C -0.960 173.700 174.600 0.099 0.000 1.086 483 S CA -0.853 57.324 58.200 -0.039 0.000 0.995 483 S CB 1.722 64.919 63.200 -0.005 0.000 1.084 483 S HN 0.597 nan 8.310 nan 0.000 0.507 484 L N 2.589 123.830 121.223 0.029 0.000 2.295 484 L HA 0.704 5.044 4.340 0.000 0.000 0.285 484 L C -0.216 176.674 176.870 0.035 0.000 1.035 484 L CA -0.799 54.081 54.840 0.067 0.000 0.806 484 L CB 1.246 43.344 42.059 0.066 0.000 1.214 484 L HN 0.478 nan 8.230 nan 0.000 0.426 485 V N -0.962 118.976 119.914 0.040 0.000 3.074 485 V HA 0.914 5.034 4.120 0.000 0.000 0.314 485 V C 0.580 176.689 176.094 0.025 0.000 1.117 485 V CA 0.025 62.341 62.300 0.026 0.000 1.014 485 V CB 1.506 33.343 31.823 0.022 0.000 1.057 485 V HN 0.936 nan 8.190 nan 0.000 0.438 486 G N 1.855 110.666 108.800 0.019 0.000 2.176 486 G HA2 -0.205 3.755 3.960 0.000 0.000 0.252 486 G HA3 -0.205 3.755 3.960 0.000 0.000 0.252 486 G C -0.043 174.869 174.900 0.019 0.000 1.024 486 G CA 0.273 45.383 45.100 0.018 0.000 0.755 486 G HN 1.159 nan 8.290 nan 0.000 0.507 487 I N 1.428 122.010 120.570 0.020 0.000 2.741 487 I HA 0.091 4.261 4.170 0.000 0.000 0.288 487 I C -1.376 174.752 176.117 0.017 0.000 1.192 487 I CA -1.348 59.965 61.300 0.021 0.000 1.426 487 I CB 0.428 38.441 38.000 0.022 0.000 1.367 487 I HN -0.046 nan 8.210 nan 0.000 0.563 488 P HA 0.046 nan 4.420 nan 0.000 0.262 488 P C -2.356 174.952 177.300 0.013 0.000 1.182 488 P CA -0.728 62.381 63.100 0.014 0.000 0.761 488 P CB -0.265 31.443 31.700 0.014 0.000 0.795 489 P HA 0.284 nan 4.420 nan 0.000 0.267 489 P C -0.857 176.449 177.300 0.010 0.000 1.205 489 P CA 0.378 63.484 63.100 0.010 0.000 0.765 489 P CB 0.476 32.181 31.700 0.009 0.000 0.828 490 A N 4.508 127.335 122.820 0.011 0.000 2.609 490 A HA 0.729 5.049 4.320 0.000 0.000 0.291 490 A C -3.007 174.584 177.584 0.011 0.000 1.096 490 A CA -1.739 50.305 52.037 0.011 0.000 0.684 490 A CB 0.564 19.571 19.000 0.013 0.000 1.282 490 A HN 0.237 nan 8.150 nan 0.000 0.412 491 P HA 0.232 nan 4.420 nan 0.000 0.269 491 P C -0.476 176.831 177.300 0.012 0.000 1.215 491 P CA -0.187 62.919 63.100 0.009 0.000 0.780 491 P CB 0.347 32.051 31.700 0.008 0.000 0.898 492 R N 1.853 122.360 120.500 0.012 0.000 2.638 492 R HA 0.238 4.578 4.340 0.000 0.000 0.268 492 R C 0.883 177.193 176.300 0.016 0.000 1.006 492 R CA 0.427 56.536 56.100 0.015 0.000 1.088 492 R CB -1.084 29.224 30.300 0.013 0.000 0.950 492 R HN 0.766 nan 8.270 nan 0.000 0.419 493 G N 1.209 110.022 108.800 0.022 0.000 2.179 493 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 493 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 493 G C 0.526 175.437 174.900 0.019 0.000 0.977 493 G CA 0.208 45.322 45.100 0.022 0.000 0.641 493 G HN 0.459 nan 8.290 nan 0.000 0.533 494 V N 1.207 121.132 119.914 0.018 0.000 2.379 494 V HA 0.103 4.223 4.120 0.000 0.000 0.243 494 V C -0.412 175.694 176.094 0.019 0.000 1.035 494 V CA 1.688 63.997 62.300 0.015 0.000 1.035 494 V CB -0.859 30.971 31.823 0.012 0.000 0.673 494 V HN 0.341 nan 8.190 nan 0.000 0.457 495 P HA 0.125 nan 4.420 nan 0.000 0.267 495 P C -0.705 176.618 177.300 0.038 0.000 1.200 495 P CA 0.496 63.614 63.100 0.030 0.000 0.772 495 P CB 0.185 31.905 31.700 0.033 0.000 0.855 496 Q N 0.787 120.610 119.800 0.039 0.000 2.357 496 Q HA 0.439 4.779 4.340 0.000 0.000 0.266 496 Q C -1.230 174.809 176.000 0.064 0.000 1.021 496 Q CA -0.696 55.132 55.803 0.043 0.000 0.784 496 Q CB 1.633 30.386 28.738 0.024 0.000 1.243 496 Q HN 0.142 nan 8.270 nan 0.000 0.465 497 V N 2.761 122.735 119.914 0.101 0.000 2.328 497 V HA 0.203 4.324 4.120 0.000 0.000 0.278 497 V C -0.179 176.024 176.094 0.182 0.000 1.021 497 V CA -0.601 61.779 62.300 0.133 0.000 0.838 497 V CB 1.354 33.258 31.823 0.136 0.000 0.999 497 V HN 0.689 nan 8.190 nan 0.000 0.447 498 E N 4.217 124.504 120.200 0.145 0.000 2.167 498 E HA 0.466 4.816 4.350 0.000 0.000 0.284 498 E C -1.109 175.620 176.600 0.215 0.000 1.016 498 E CA -0.341 56.150 56.400 0.151 0.000 0.817 498 E CB 1.433 31.188 29.700 0.091 0.000 1.080 498 E HN 0.492 nan 8.360 nan 0.000 0.397 499 V N 4.704 124.799 119.914 0.302 0.000 2.398 499 V HA 0.334 4.454 4.120 0.000 0.000 0.286 499 V C -0.189 176.106 176.094 0.335 0.000 1.026 499 V CA -0.498 62.010 62.300 0.348 0.000 0.868 499 V CB 1.817 33.886 31.823 0.411 0.000 0.982 499 V HN 0.750 nan 8.190 nan 0.000 0.443 500 T N 5.700 120.459 114.554 0.341 0.000 2.824 500 T HA 0.616 4.966 4.350 0.000 0.000 0.282 500 T C -0.902 174.082 174.700 0.473 0.000 0.993 500 T CA -0.217 62.074 62.100 0.318 0.000 0.967 500 T CB 0.892 69.873 68.868 0.188 0.000 0.960 500 T HN 0.250 nan 8.240 nan 0.000 0.441 501 F N 2.266 122.266 119.950 0.084 0.000 2.411 501 F HA 0.446 4.973 4.527 0.000 0.000 0.352 501 F C 0.262 176.091 175.800 0.048 0.000 1.123 501 F CA -1.649 56.392 58.000 0.067 0.000 1.044 501 F CB 1.283 40.324 39.000 0.068 0.000 1.135 501 F HN 0.392 nan 8.300 nan 0.000 0.461 502 D N 4.523 125.016 120.400 0.154 0.000 2.441 502 D HA 0.452 5.092 4.640 0.000 0.000 0.231 502 D C -0.367 175.970 176.300 0.061 0.000 1.073 502 D CA 0.037 54.091 54.000 0.090 0.000 0.850 502 D CB 1.084 41.910 40.800 0.044 0.000 1.062 502 D HN 0.260 nan 8.370 nan 0.000 0.524 503 I N 2.303 122.918 120.570 0.074 0.000 2.404 503 I HA 0.252 4.422 4.170 0.000 0.000 0.293 503 I C 0.280 176.419 176.117 0.036 0.000 0.992 503 I CA -1.053 60.279 61.300 0.054 0.000 1.149 503 I CB 1.744 39.790 38.000 0.077 0.000 1.315 503 I HN 0.247 nan 8.210 nan 0.000 0.446 504 D N 5.122 125.535 120.400 0.021 0.000 2.466 504 D HA 0.285 4.925 4.640 0.000 0.000 0.262 504 D C 0.976 177.286 176.300 0.017 0.000 1.177 504 D CA -0.617 53.392 54.000 0.015 0.000 1.035 504 D CB 1.164 41.967 40.800 0.006 0.000 1.105 504 D HN 0.520 nan 8.370 nan 0.000 0.551 505 A N 0.048 122.876 122.820 0.013 0.000 2.076 505 A HA -0.192 4.128 4.320 0.000 0.000 0.220 505 A C 1.340 178.931 177.584 0.012 0.000 1.160 505 A CA 1.339 53.384 52.037 0.013 0.000 0.653 505 A CB -1.008 17.998 19.000 0.010 0.000 0.801 505 A HN 0.691 nan 8.150 nan 0.000 0.455 506 N N -1.598 117.108 118.700 0.009 0.000 2.214 506 N HA 0.366 5.106 4.740 0.000 0.000 0.214 506 N C 0.842 176.357 175.510 0.008 0.000 1.132 506 N CA 0.486 53.540 53.050 0.007 0.000 0.856 506 N CB 0.639 39.127 38.487 0.003 0.000 1.020 506 N HN 0.498 nan 8.380 nan 0.000 0.509 507 G N 0.652 109.460 108.800 0.013 0.000 2.176 507 G HA2 -0.233 3.727 3.960 0.000 0.000 0.253 507 G HA3 -0.233 3.727 3.960 0.000 0.000 0.253 507 G C -0.033 174.871 174.900 0.008 0.000 0.979 507 G CA -0.413 44.697 45.100 0.018 0.000 0.641 507 G HN 0.175 nan 8.290 nan 0.000 0.530 508 I N 1.586 122.155 120.570 -0.002 0.000 2.533 508 I HA 0.309 4.479 4.170 0.000 0.000 0.284 508 I C 0.812 176.916 176.117 -0.023 0.000 1.109 508 I CA -0.495 60.795 61.300 -0.017 0.000 1.412 508 I CB 0.836 38.824 38.000 -0.020 0.000 1.396 508 I HN -0.050 nan 8.210 nan 0.000 0.543 509 V N 7.076 126.960 119.914 -0.049 0.000 2.384 509 V HA 0.342 4.462 4.120 0.000 0.000 0.287 509 V C 0.367 176.389 176.094 -0.120 0.000 1.020 509 V CA -0.931 61.322 62.300 -0.078 0.000 0.850 509 V CB 1.419 33.165 31.823 -0.128 0.000 0.987 509 V HN 0.614 nan 8.190 nan 0.000 0.436 510 N N 3.252 121.895 118.700 -0.095 0.000 2.414 510 N HA 0.377 5.117 4.740 0.000 0.000 0.256 510 N C -0.943 174.483 175.510 -0.140 0.000 1.029 510 N CA -0.159 52.825 53.050 -0.111 0.000 0.948 510 N CB 2.152 40.599 38.487 -0.066 0.000 1.102 510 N HN 0.424 nan 8.380 nan 0.000 0.496 511 V N 2.265 122.054 119.914 -0.208 0.000 2.357 511 V HA 0.292 4.412 4.120 0.000 0.000 0.284 511 V C 0.191 176.255 176.094 -0.050 0.000 1.018 511 V CA -0.564 61.617 62.300 -0.199 0.000 0.841 511 V CB 1.165 32.777 31.823 -0.351 0.000 0.991 511 V HN 0.685 nan 8.190 nan 0.000 0.437 512 S N 3.793 119.551 115.700 0.096 0.000 2.566 512 S HA 0.954 5.424 4.470 0.000 0.000 0.298 512 S C -0.502 174.287 174.600 0.315 0.000 1.083 512 S CA -0.564 57.717 58.200 0.134 0.000 0.978 512 S CB 2.322 65.555 63.200 0.055 0.000 1.073 512 S HN 1.207 nan 8.310 nan 0.000 0.491 513 A N 1.628 124.675 122.820 0.379 0.000 2.356 513 A HA 0.852 5.172 4.320 0.000 0.000 0.310 513 A C -0.428 177.280 177.584 0.207 0.000 1.075 513 A CA -0.874 51.340 52.037 0.294 0.000 0.746 513 A CB 1.332 20.486 19.000 0.256 0.000 1.221 513 A HN 0.932 nan 8.150 nan 0.000 0.443 514 R N 1.985 122.576 120.500 0.151 0.000 2.538 514 R HA 0.359 4.699 4.340 0.000 0.000 0.292 514 R C -1.697 174.657 176.300 0.091 0.000 1.008 514 R CA -0.525 55.640 56.100 0.107 0.000 0.896 514 R CB 1.427 31.779 30.300 0.087 0.000 1.187 514 R HN 0.766 nan 8.270 nan 0.000 0.440 515 D N 2.880 123.325 120.400 0.075 0.000 2.339 515 D HA 0.039 4.679 4.640 0.000 0.000 0.256 515 D C 1.093 177.422 176.300 0.049 0.000 1.214 515 D CA 0.096 54.133 54.000 0.060 0.000 0.877 515 D CB 1.073 41.903 40.800 0.050 0.000 1.111 515 D HN 0.582 nan 8.370 nan 0.000 0.478 516 R N 2.702 123.230 120.500 0.046 0.000 2.105 516 R HA -0.108 4.232 4.340 0.000 0.000 0.239 516 R C 1.905 178.222 176.300 0.028 0.000 1.135 516 R CA 1.693 57.814 56.100 0.035 0.000 0.967 516 R CB -0.276 30.042 30.300 0.030 0.000 0.861 516 R HN 0.579 nan 8.270 nan 0.000 0.442 517 G N -1.149 107.668 108.800 0.027 0.000 2.422 517 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 517 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 517 G C 1.305 176.217 174.900 0.021 0.000 1.140 517 G CA 1.261 46.375 45.100 0.022 0.000 0.775 517 G HN 0.550 nan 8.290 nan 0.000 0.545 518 T N -4.545 110.024 114.554 0.025 0.000 2.959 518 T HA 0.402 4.752 4.350 0.000 0.000 0.254 518 T C 1.922 176.637 174.700 0.024 0.000 1.003 518 T CA 0.912 63.025 62.100 0.023 0.000 0.950 518 T CB 0.469 69.351 68.868 0.024 0.000 1.090 518 T HN 1.317 nan 8.240 nan 0.000 0.503 519 G N 2.078 110.895 108.800 0.029 0.000 2.184 519 G HA2 -0.298 3.662 3.960 0.000 0.000 0.264 519 G HA3 -0.298 3.662 3.960 0.000 0.000 0.264 519 G C 0.053 174.973 174.900 0.034 0.000 0.975 519 G CA 0.324 45.442 45.100 0.030 0.000 0.642 519 G HN 0.687 nan 8.290 nan 0.000 0.536 520 K N 1.445 121.866 120.400 0.036 0.000 2.484 520 K HA 0.355 4.676 4.320 0.000 0.000 0.280 520 K C 0.659 177.293 176.600 0.056 0.000 1.013 520 K CA 1.168 57.480 56.287 0.040 0.000 1.029 520 K CB 0.178 32.703 32.500 0.041 0.000 0.902 520 K HN 0.779 nan 8.250 nan 0.000 0.481 521 E N 2.290 122.523 120.200 0.055 0.000 2.413 521 E HA 0.358 4.708 4.350 0.000 0.000 0.277 521 E C -1.048 175.589 176.600 0.062 0.000 0.958 521 E CA -1.181 55.263 56.400 0.073 0.000 0.779 521 E CB 1.722 31.455 29.700 0.055 0.000 1.278 521 E HN 0.203 nan 8.360 nan 0.000 0.456 522 Q N 0.572 120.422 119.800 0.082 0.000 2.511 522 Q HA 0.345 4.685 4.340 0.000 0.000 0.289 522 Q C -1.265 174.574 176.000 -0.269 0.000 1.021 522 Q CA -0.720 55.053 55.803 -0.050 0.000 0.785 522 Q CB 2.789 31.550 28.738 0.039 0.000 1.472 522 Q HN 0.774 nan 8.270 nan 0.000 0.411 523 Q N -0.128 119.362 119.800 -0.517 0.000 2.511 523 Q HA 0.832 5.172 4.340 0.000 0.000 0.289 523 Q C -0.877 174.674 176.000 -0.749 0.000 1.021 523 Q CA -0.883 54.515 55.803 -0.675 0.000 0.785 523 Q CB 2.146 30.705 28.738 -0.299 0.000 1.472 523 Q HN 0.636 nan 8.270 nan 0.000 0.411 524 I N -1.990 118.181 120.570 -0.665 0.000 3.002 524 I HA 0.862 5.032 4.170 0.000 0.000 0.310 524 I C -1.100 174.872 176.117 -0.243 0.000 1.087 524 I CA -1.468 59.597 61.300 -0.392 0.000 1.017 524 I CB 2.440 40.254 38.000 -0.310 0.000 1.226 524 I HN 0.429 nan 8.210 nan 0.000 0.443 525 V N 4.595 124.407 119.914 -0.170 0.000 2.483 525 V HA 0.568 4.688 4.120 0.000 0.000 0.297 525 V C -0.192 175.838 176.094 -0.107 0.000 1.027 525 V CA -0.401 61.822 62.300 -0.130 0.000 0.855 525 V CB 1.571 33.334 31.823 -0.101 0.000 0.995 525 V HN 0.708 nan 8.190 nan 0.000 0.424 526 I N 1.368 121.875 120.570 -0.105 0.000 2.730 526 I HA 0.668 4.838 4.170 0.000 0.000 0.298 526 I C -0.795 175.284 176.117 -0.063 0.000 1.089 526 I CA -0.968 60.281 61.300 -0.086 0.000 1.041 526 I CB 2.425 40.363 38.000 -0.102 0.000 1.235 526 I HN 0.350 nan 8.210 nan 0.000 0.423 527 Q N 3.265 123.038 119.800 -0.045 0.000 2.294 527 Q HA 0.258 4.598 4.340 0.000 0.000 0.257 527 Q C 0.545 176.533 176.000 -0.018 0.000 0.955 527 Q CA -0.160 55.626 55.803 -0.028 0.000 0.936 527 Q CB 1.747 30.472 28.738 -0.021 0.000 1.188 527 Q HN 0.939 nan 8.270 nan 0.000 0.420 528 S N 0.210 115.906 115.700 -0.006 0.000 2.512 528 S HA 0.194 4.664 4.470 0.000 0.000 0.216 528 S C 0.692 175.303 174.600 0.018 0.000 1.006 528 S CA -0.279 57.928 58.200 0.011 0.000 0.915 528 S CB 0.597 63.814 63.200 0.028 0.000 0.824 528 S HN 0.279 nan 8.310 nan 0.000 0.497 529 S N 0.084 115.792 115.700 0.012 0.000 2.681 529 S HA 0.679 5.149 4.470 0.000 0.000 0.299 529 S C 1.076 175.681 174.600 0.008 0.000 1.113 529 S CA -0.028 58.181 58.200 0.013 0.000 1.013 529 S CB 1.134 64.342 63.200 0.014 0.000 1.076 529 S HN 1.018 nan 8.310 nan 0.000 0.534 530 G N 0.485 109.291 108.800 0.009 0.000 2.205 530 G HA2 -0.226 3.734 3.960 0.000 0.000 0.261 530 G HA3 -0.226 3.734 3.960 0.000 0.000 0.261 530 G C 0.777 175.680 174.900 0.006 0.000 0.980 530 G CA 0.382 45.486 45.100 0.006 0.000 0.632 530 G HN 1.087 nan 8.290 nan 0.000 0.533 531 G N -0.419 108.386 108.800 0.008 0.000 3.088 531 G HA2 0.555 4.515 3.960 0.000 0.000 0.217 531 G HA3 0.555 4.515 3.960 0.000 0.000 0.217 531 G C 0.266 175.173 174.900 0.012 0.000 1.159 531 G CA 0.294 45.398 45.100 0.008 0.000 0.760 531 G HN 0.593 nan 8.290 nan 0.000 0.550 532 L N 0.910 122.141 121.223 0.013 0.000 2.445 532 L HA 0.417 4.757 4.340 0.000 0.000 0.262 532 L C 0.179 177.057 176.870 0.014 0.000 0.974 532 L CA -0.986 53.863 54.840 0.016 0.000 0.822 532 L CB 2.504 44.576 42.059 0.021 0.000 1.339 532 L HN 0.100 nan 8.230 nan 0.000 0.409 533 S N 0.892 116.599 115.700 0.013 0.000 2.614 533 S HA 0.218 4.688 4.470 0.000 0.000 0.265 533 S C 0.954 175.561 174.600 0.012 0.000 1.303 533 S CA -0.502 57.705 58.200 0.011 0.000 1.000 533 S CB 1.408 64.614 63.200 0.010 0.000 0.935 533 S HN 0.701 nan 8.310 nan 0.000 0.551 534 K N 0.691 121.098 120.400 0.011 0.000 2.044 534 K HA -0.208 4.112 4.320 0.000 0.000 0.210 534 K C 1.224 177.831 176.600 0.011 0.000 1.049 534 K CA 2.225 58.519 56.287 0.011 0.000 0.927 534 K CB -0.892 31.613 32.500 0.009 0.000 0.713 534 K HN 0.728 nan 8.250 nan 0.000 0.443 535 D N 0.567 120.973 120.400 0.010 0.000 2.117 535 D HA -0.131 4.509 4.640 0.000 0.000 0.197 535 D C 2.130 178.437 176.300 0.011 0.000 0.987 535 D CA 1.020 55.026 54.000 0.010 0.000 0.829 535 D CB -0.058 40.747 40.800 0.008 0.000 0.961 535 D HN 0.346 nan 8.370 nan 0.000 0.460 536 Q N -0.177 119.631 119.800 0.012 0.000 2.084 536 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 536 Q C 2.400 178.410 176.000 0.017 0.000 0.978 536 Q CA 0.711 56.523 55.803 0.015 0.000 0.844 536 Q CB 0.016 28.763 28.738 0.016 0.000 0.898 536 Q HN 0.329 nan 8.270 nan 0.000 0.426 537 I N 0.358 120.938 120.570 0.018 0.000 2.142 537 I HA -0.278 3.892 4.170 0.000 0.000 0.240 537 I C 2.347 178.474 176.117 0.017 0.000 1.078 537 I CA 1.152 62.463 61.300 0.020 0.000 1.343 537 I CB -0.117 37.895 38.000 0.020 0.000 1.046 537 I HN 0.157 nan 8.210 nan 0.000 0.405 538 E N 1.081 121.290 120.200 0.014 0.000 2.110 538 E HA -0.260 4.090 4.350 0.000 0.000 0.193 538 E C 1.782 178.389 176.600 0.011 0.000 0.988 538 E CA 1.583 57.990 56.400 0.012 0.000 0.804 538 E CB -0.310 29.396 29.700 0.010 0.000 0.745 538 E HN 0.408 nan 8.360 nan 0.000 0.458 539 N N -0.623 118.084 118.700 0.011 0.000 2.166 539 N HA -0.132 4.608 4.740 0.000 0.000 0.186 539 N C 1.741 177.258 175.510 0.012 0.000 1.019 539 N CA 1.649 54.705 53.050 0.011 0.000 0.856 539 N CB -0.121 38.372 38.487 0.011 0.000 0.993 539 N HN 0.182 nan 8.380 nan 0.000 0.426 540 M N -0.431 119.178 119.600 0.015 0.000 2.175 540 M HA -0.049 4.431 4.480 0.000 0.000 0.264 540 M C 1.759 178.068 176.300 0.014 0.000 1.063 540 M CA 1.151 56.462 55.300 0.017 0.000 1.119 540 M CB -0.161 32.454 32.600 0.025 0.000 1.377 540 M HN 0.238 nan 8.290 nan 0.000 0.415 541 I N -0.417 120.161 120.570 0.014 0.000 2.233 541 I HA -0.258 3.912 4.170 0.000 0.000 0.243 541 I C 2.442 178.564 176.117 0.007 0.000 1.093 541 I CA 1.022 62.329 61.300 0.011 0.000 1.380 541 I CB -0.347 37.660 38.000 0.012 0.000 1.067 541 I HN 0.149 nan 8.210 nan 0.000 0.413 542 K N 1.095 121.500 120.400 0.007 0.000 2.032 542 K HA -0.199 4.121 4.320 0.000 0.000 0.209 542 K C 2.098 178.700 176.600 0.003 0.000 1.048 542 K CA 1.503 57.793 56.287 0.005 0.000 0.927 542 K CB -0.113 32.390 32.500 0.005 0.000 0.712 542 K HN 0.106 nan 8.250 nan 0.000 0.441 543 E N -0.043 120.159 120.200 0.004 0.000 2.118 543 E HA -0.181 4.169 4.350 0.000 0.000 0.195 543 E C 1.930 178.529 176.600 -0.001 0.000 0.992 543 E CA 1.304 57.705 56.400 0.002 0.000 0.804 543 E CB -0.316 29.386 29.700 0.004 0.000 0.741 543 E HN 0.428 nan 8.360 nan 0.000 0.458 544 A N 1.157 123.977 122.820 -0.000 0.000 1.902 544 A HA -0.203 4.117 4.320 0.000 0.000 0.217 544 A C 2.053 179.634 177.584 -0.005 0.000 1.181 544 A CA 1.543 53.578 52.037 -0.004 0.000 0.623 544 A CB -0.429 18.569 19.000 -0.002 0.000 0.818 544 A HN 0.209 nan 8.150 nan 0.000 0.443 545 E N -0.510 119.689 120.200 -0.002 0.000 2.077 545 E HA -0.195 4.155 4.350 0.000 0.000 0.193 545 E C 1.959 178.557 176.600 -0.003 0.000 0.989 545 E CA 1.332 57.731 56.400 -0.002 0.000 0.800 545 E CB -0.069 29.631 29.700 -0.000 0.000 0.746 545 E HN 0.313 nan 8.360 nan 0.000 0.452 546 K N 0.583 120.981 120.400 -0.003 0.000 2.148 546 K HA -0.012 4.308 4.320 0.000 0.000 0.204 546 K C 1.265 177.861 176.600 -0.005 0.000 1.050 546 K CA 0.825 57.111 56.287 -0.003 0.000 0.942 546 K CB 0.056 32.555 32.500 -0.002 0.000 0.724 546 K HN 0.050 nan 8.250 nan 0.000 0.446 547 N N -0.416 118.279 118.700 -0.007 0.000 2.236 547 N HA 0.100 4.840 4.740 0.000 0.000 0.196 547 N C 1.058 176.561 175.510 -0.013 0.000 1.114 547 N CA 0.490 53.533 53.050 -0.011 0.000 0.859 547 N CB 0.691 39.170 38.487 -0.013 0.000 0.982 547 N HN 0.083 nan 8.380 nan 0.000 0.493 548 A N 1.304 124.117 122.820 -0.011 0.000 1.908 548 A HA -0.051 4.269 4.320 0.000 0.000 0.218 548 A C 2.356 179.933 177.584 -0.012 0.000 1.181 548 A CA 1.808 53.837 52.037 -0.013 0.000 0.627 548 A CB -0.465 18.529 19.000 -0.010 0.000 0.818 548 A HN 0.278 nan 8.150 nan 0.000 0.445 549 A N -0.650 122.164 122.820 -0.010 0.000 1.969 549 A HA -0.091 4.229 4.320 0.000 0.000 0.218 549 A C 1.942 179.520 177.584 -0.010 0.000 1.169 549 A CA 2.019 54.050 52.037 -0.009 0.000 0.635 549 A CB -0.392 18.604 19.000 -0.007 0.000 0.810 549 A HN 0.515 nan 8.150 nan 0.000 0.445 550 E N 0.702 120.896 120.200 -0.011 0.000 2.031 550 E HA -0.170 4.180 4.350 0.000 0.000 0.193 550 E C 1.397 177.988 176.600 -0.016 0.000 0.994 550 E CA 1.583 57.976 56.400 -0.013 0.000 0.800 550 E CB -0.281 29.411 29.700 -0.013 0.000 0.752 550 E HN 0.509 nan 8.360 nan 0.000 0.447 551 D N -0.129 120.260 120.400 -0.019 0.000 2.158 551 D HA -0.172 4.468 4.640 0.000 0.000 0.197 551 D C 1.545 177.834 176.300 -0.019 0.000 0.995 551 D CA 1.468 55.454 54.000 -0.023 0.000 0.846 551 D CB -0.444 40.339 40.800 -0.028 0.000 0.941 551 D HN 0.314 nan 8.370 nan 0.000 0.456 552 A N 0.343 123.154 122.820 -0.015 0.000 2.216 552 A HA -0.124 4.196 4.320 0.000 0.000 0.214 552 A C 1.741 179.318 177.584 -0.011 0.000 1.160 552 A CA 0.781 52.811 52.037 -0.012 0.000 0.725 552 A CB -0.237 18.757 19.000 -0.010 0.000 0.784 552 A HN 0.140 nan 8.150 nan 0.000 0.472 553 K N -0.289 120.104 120.400 -0.012 0.000 2.444 553 K HA 0.052 4.372 4.320 0.000 0.000 0.193 553 K C 0.811 177.405 176.600 -0.010 0.000 1.024 553 K CA -0.297 55.984 56.287 -0.010 0.000 1.077 553 K CB 0.095 32.590 32.500 -0.009 0.000 0.833 553 K HN 0.423 nan 8.250 nan 0.000 0.517 554 R N 1.797 122.290 120.500 -0.012 0.000 2.698 554 R HA -0.068 4.273 4.340 0.000 0.000 0.266 554 R C 0.164 176.459 176.300 -0.009 0.000 1.026 554 R CA 0.847 56.940 56.100 -0.012 0.000 1.102 554 R CB 0.421 30.713 30.300 -0.015 0.000 0.978 554 R HN -0.017 nan 8.270 nan 0.000 0.436 555 K N 1.760 122.155 120.400 -0.008 0.000 2.413 555 K HA 0.098 4.418 4.320 0.000 0.000 0.204 555 K C -0.529 176.067 176.600 -0.006 0.000 1.041 555 K CA -0.115 56.168 56.287 -0.007 0.000 1.082 555 K CB 0.945 33.441 32.500 -0.006 0.000 0.871 555 K HN 0.557 nan 8.250 nan 0.000 0.535 556 E N 1.115 121.311 120.200 -0.006 0.000 2.374 556 E HA 0.252 4.602 4.350 0.000 0.000 0.260 556 E C -0.570 176.027 176.600 -0.004 0.000 1.101 556 E CA -0.103 56.294 56.400 -0.005 0.000 0.907 556 E CB 0.880 30.577 29.700 -0.006 0.000 1.014 556 E HN 0.041 nan 8.360 nan 0.000 0.427 557 L N 1.564 122.785 121.223 -0.003 0.000 2.331 557 L HA 0.521 4.861 4.340 0.000 0.000 0.275 557 L C -0.660 176.209 176.870 -0.000 0.000 1.022 557 L CA -1.157 53.682 54.840 -0.002 0.000 0.812 557 L CB 1.408 43.466 42.059 -0.001 0.000 1.257 557 L HN 0.342 nan 8.230 nan 0.000 0.435 558 V N -1.087 118.828 119.914 0.000 0.000 2.667 558 V HA 0.501 4.621 4.120 0.000 0.000 0.308 558 V C -0.232 175.864 176.094 0.002 0.000 1.048 558 V CA -0.892 61.410 62.300 0.003 0.000 0.928 558 V CB 1.601 33.426 31.823 0.004 0.000 1.004 558 V HN 0.742 nan 8.190 nan 0.000 0.444 559 E N 2.018 122.221 120.200 0.004 0.000 2.398 559 E HA 0.491 4.841 4.350 0.000 0.000 0.263 559 E C -0.224 176.378 176.600 0.003 0.000 1.046 559 E CA -0.209 56.193 56.400 0.003 0.000 0.908 559 E CB 1.718 31.421 29.700 0.005 0.000 0.963 559 E HN 0.943 nan 8.360 nan 0.000 0.431 560 V N 0.090 120.004 119.914 0.001 0.000 3.130 560 V HA 0.705 4.825 4.120 0.000 0.000 0.310 560 V C -0.327 175.765 176.094 -0.003 0.000 1.158 560 V CA -0.993 61.306 62.300 -0.001 0.000 1.029 560 V CB 1.465 33.286 31.823 -0.003 0.000 1.057 560 V HN 0.704 nan 8.190 nan 0.000 0.436 561 I N -0.126 120.441 120.570 -0.005 0.000 3.133 561 I HA 0.807 4.977 4.170 0.000 0.000 0.311 561 I C -0.679 175.433 176.117 -0.007 0.000 1.072 561 I CA -0.794 60.503 61.300 -0.006 0.000 1.015 561 I CB 2.266 40.262 38.000 -0.007 0.000 1.233 561 I HN 0.817 nan 8.210 nan 0.000 0.473 562 N N 1.567 120.263 118.700 -0.007 0.000 2.707 562 N HA 0.317 5.057 4.740 0.000 0.000 0.249 562 N C -1.835 173.670 175.510 -0.008 0.000 1.299 562 N CA -0.415 52.631 53.050 -0.008 0.000 0.769 562 N CB 1.015 39.498 38.487 -0.006 0.000 1.236 562 N HN 0.725 nan 8.380 nan 0.000 0.524 563 Q N 1.482 121.276 119.800 -0.010 0.000 2.292 563 Q HA 0.562 4.902 4.340 0.000 0.000 0.270 563 Q C -0.870 175.123 176.000 -0.011 0.000 1.024 563 Q CA -1.034 54.763 55.803 -0.010 0.000 0.768 563 Q CB 2.233 30.965 28.738 -0.010 0.000 1.250 563 Q HN 0.599 nan 8.270 nan 0.000 0.447 564 A N 2.868 125.682 122.820 -0.010 0.000 2.477 564 A HA 0.402 4.722 4.320 0.000 0.000 0.246 564 A C -0.160 177.417 177.584 -0.011 0.000 1.078 564 A CA 0.405 52.436 52.037 -0.010 0.000 0.770 564 A CB 0.159 19.154 19.000 -0.009 0.000 1.011 564 A HN 0.794 nan 8.150 nan 0.000 0.494 565 E N 0.000 120.192 120.200 -0.013 0.000 2.725 565 E HA 0.000 4.350 4.350 0.000 0.000 0.291 565 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 565 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 565 E HN 0.000 nan 8.360 nan 0.000 0.440