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 1hrh_1_A DATA FIRST_RESID 427 DATA SEQUENCE YQLEKEPIVG AETFYVDGAA NRETKLGKAG YVTNKGRQKV VPLTNTTNQK DATA SEQUENCE TELQAIYLAL QDSGLEVNIV TDSQYALGII QAQPDKSESE LVNQIIEQLI DATA SEQUENCE KKEKVYLAWV PXXXXXGGNE QVDKLVSAGI 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 427 Y HA 0.000 nan 4.550 nan 0.000 0.201 427 Y C 0.000 175.901 175.900 0.001 0.000 1.272 427 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 427 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 428 Q N 2.380 122.261 119.800 0.135 0.000 2.289 428 Q HA 0.731 5.071 4.340 0.000 0.000 0.270 428 Q C -2.227 173.856 176.000 0.140 0.000 1.038 428 Q CA -0.943 54.887 55.803 0.045 0.000 0.812 428 Q CB 2.437 31.174 28.738 -0.001 0.000 1.300 428 Q HN 0.789 nan 8.270 nan 0.000 0.427 429 L N 2.618 123.921 121.223 0.134 0.000 2.331 429 L HA 0.352 4.693 4.340 0.000 0.000 0.278 429 L C 0.887 177.833 176.870 0.126 0.000 1.106 429 L CA -0.322 54.604 54.840 0.144 0.000 0.824 429 L CB 1.140 43.274 42.059 0.126 0.000 1.142 429 L HN 0.754 nan 8.230 nan 0.000 0.443 430 E N 2.250 122.545 120.200 0.159 0.000 2.435 430 E HA 0.155 4.505 4.350 0.000 0.000 0.254 430 E C 0.646 177.370 176.600 0.208 0.000 1.289 430 E CA 0.385 56.877 56.400 0.154 0.000 0.983 430 E CB 0.371 30.155 29.700 0.140 0.000 1.010 430 E HN 0.496 nan 8.360 nan 0.000 0.509 431 K N 0.575 121.074 120.400 0.166 0.000 2.440 431 K HA 0.095 4.415 4.320 0.000 0.000 0.207 431 K C 0.314 177.022 176.600 0.180 0.000 1.112 431 K CA 0.311 56.709 56.287 0.185 0.000 1.036 431 K CB 0.505 33.068 32.500 0.105 0.000 0.935 431 K HN 0.313 nan 8.250 nan 0.000 0.564 432 E N 0.142 120.350 120.200 0.013 0.000 2.393 432 E HA 0.383 4.733 4.350 0.000 0.000 0.273 432 E C -3.031 173.123 176.600 -0.743 0.000 0.918 432 E CA -2.568 53.684 56.400 -0.247 0.000 0.773 432 E CB 1.742 31.358 29.700 -0.141 0.000 1.275 432 E HN -0.066 nan 8.360 nan 0.000 0.451 433 P HA 0.109 nan 4.420 nan 0.000 0.264 433 P C -0.063 176.992 177.300 -0.407 0.000 1.193 433 P CA 0.303 62.840 63.100 -0.939 0.000 0.763 433 P CB 0.238 31.638 31.700 -0.501 0.000 0.810 434 I N 3.029 123.442 120.570 -0.261 0.000 2.452 434 I HA 0.047 4.217 4.170 0.000 0.000 0.287 434 I C 0.421 176.490 176.117 -0.080 0.000 1.079 434 I CA -0.654 60.580 61.300 -0.111 0.000 1.387 434 I CB 0.533 38.506 38.000 -0.045 0.000 1.404 434 I HN 0.032 nan 8.210 nan 0.000 0.522 435 V N 6.543 126.420 119.914 -0.062 0.000 2.521 435 V HA 0.288 4.408 4.120 0.000 0.000 0.286 435 V C 1.215 177.294 176.094 -0.025 0.000 1.034 435 V CA 0.827 63.101 62.300 -0.043 0.000 1.045 435 V CB 0.310 32.111 31.823 -0.037 0.000 0.974 435 V HN 1.178 nan 8.190 nan 0.000 0.480 436 G N 3.710 112.499 108.800 -0.019 0.000 2.217 436 G HA2 -0.104 3.856 3.960 0.000 0.000 0.246 436 G HA3 -0.104 3.856 3.960 0.000 0.000 0.246 436 G C 0.362 175.261 174.900 -0.002 0.000 0.990 436 G CA 0.117 45.211 45.100 -0.009 0.000 0.627 436 G HN 1.446 nan 8.290 nan 0.000 0.522 437 A N 0.153 122.972 122.820 -0.001 0.000 2.310 437 A HA 0.706 5.026 4.320 0.000 0.000 0.299 437 A C 0.259 177.858 177.584 0.025 0.000 1.147 437 A CA 0.170 52.218 52.037 0.018 0.000 0.818 437 A CB 0.696 19.708 19.000 0.020 0.000 1.096 437 A HN 0.472 nan 8.150 nan 0.000 0.495 438 E N 0.864 121.095 120.200 0.051 0.000 2.338 438 E HA 0.307 4.657 4.350 0.000 0.000 0.272 438 E C -0.660 175.983 176.600 0.072 0.000 1.029 438 E CA -0.084 56.331 56.400 0.026 0.000 0.872 438 E CB 0.608 30.332 29.700 0.041 0.000 1.015 438 E HN 0.596 nan 8.360 nan 0.000 0.417 439 T N 4.450 118.977 114.554 -0.046 0.000 2.767 439 T HA 0.298 4.648 4.350 0.000 0.000 0.288 439 T C -0.690 173.853 174.700 -0.261 0.000 0.963 439 T CA -0.321 61.715 62.100 -0.106 0.000 1.019 439 T CB 0.119 68.847 68.868 -0.233 0.000 0.923 439 T HN 0.235 nan 8.240 nan 0.000 0.468 440 F N 2.756 122.501 119.950 -0.342 0.000 2.385 440 F HA 0.367 4.894 4.527 0.000 0.000 0.360 440 F C -0.207 175.396 175.800 -0.328 0.000 1.122 440 F CA -1.017 56.803 58.000 -0.300 0.000 1.090 440 F CB 0.740 39.557 39.000 -0.305 0.000 1.150 440 F HN 0.553 nan 8.300 nan 0.000 0.472 441 Y N 3.712 124.095 120.300 0.138 0.000 2.595 441 Y HA 0.386 4.936 4.550 0.000 0.000 0.347 441 Y C 0.277 176.285 175.900 0.180 0.000 1.025 441 Y CA -0.507 57.664 58.100 0.117 0.000 1.295 441 Y CB 0.297 38.792 38.460 0.057 0.000 1.147 441 Y HN 0.248 nan 8.280 nan 0.000 0.515 442 V N 3.482 123.560 119.914 0.272 0.000 2.904 442 V HA 0.407 4.527 4.120 0.000 0.000 0.305 442 V C -0.275 175.925 176.094 0.177 0.000 1.067 442 V CA 0.075 62.526 62.300 0.252 0.000 1.044 442 V CB 1.802 33.744 31.823 0.197 0.000 1.050 442 V HN 0.751 nan 8.190 nan 0.000 0.475 443 D N 0.501 120.989 120.400 0.146 0.000 2.783 443 D HA 0.581 5.221 4.640 0.000 0.000 0.253 443 D C -0.685 175.660 176.300 0.076 0.000 1.206 443 D CA 0.346 54.404 54.000 0.095 0.000 0.740 443 D CB 1.942 42.786 40.800 0.075 0.000 1.313 443 D HN 0.871 nan 8.370 nan 0.000 0.427 444 G N -0.506 108.328 108.800 0.055 0.000 2.704 444 G HA2 0.910 4.870 3.960 0.000 0.000 0.293 444 G HA3 0.910 4.870 3.960 0.000 0.000 0.293 444 G C -1.717 173.197 174.900 0.022 0.000 1.421 444 G CA -0.082 45.041 45.100 0.039 0.000 0.870 444 G HN 0.780 nan 8.290 nan 0.000 0.492 445 A N -0.821 122.006 122.820 0.012 0.000 2.565 445 A HA 0.966 5.286 4.320 0.000 0.000 0.298 445 A C -0.657 176.926 177.584 -0.002 0.000 1.062 445 A CA 0.212 52.251 52.037 0.003 0.000 0.723 445 A CB 1.140 20.143 19.000 0.004 0.000 1.282 445 A HN 2.459 nan 8.150 nan 0.000 0.400 446 A N 1.669 124.485 122.820 -0.007 0.000 2.475 446 A HA 0.765 5.086 4.320 0.000 0.000 0.301 446 A C -0.573 177.006 177.584 -0.009 0.000 1.059 446 A CA -0.672 51.360 52.037 -0.009 0.000 0.710 446 A CB 1.188 20.180 19.000 -0.013 0.000 1.288 446 A HN 0.911 nan 8.150 nan 0.000 0.408 447 N N 0.939 119.635 118.700 -0.008 0.000 2.405 447 N HA 0.188 4.928 4.740 0.000 0.000 0.260 447 N C 1.326 176.831 175.510 -0.008 0.000 1.152 447 N CA 0.556 53.602 53.050 -0.007 0.000 0.948 447 N CB 1.122 39.605 38.487 -0.006 0.000 1.111 447 N HN 0.815 nan 8.380 nan 0.000 0.485 448 R N 3.565 124.060 120.500 -0.009 0.000 2.200 448 R HA -0.127 4.213 4.340 0.000 0.000 0.234 448 R C 1.541 177.836 176.300 -0.008 0.000 1.127 448 R CA 1.769 57.864 56.100 -0.010 0.000 0.989 448 R CB -0.685 29.610 30.300 -0.009 0.000 0.869 448 R HN 0.772 nan 8.270 nan 0.000 0.459 449 E N -1.038 119.159 120.200 -0.006 0.000 2.206 449 E HA -0.036 4.314 4.350 0.000 0.000 0.195 449 E C 2.273 178.870 176.600 -0.005 0.000 0.935 449 E CA 1.092 57.489 56.400 -0.005 0.000 0.875 449 E CB 0.512 30.209 29.700 -0.004 0.000 0.841 449 E HN 0.686 nan 8.360 nan 0.000 0.477 450 T N -1.600 112.951 114.554 -0.005 0.000 3.054 450 T HA 0.096 4.446 4.350 0.000 0.000 0.259 450 T C 1.341 176.039 174.700 -0.005 0.000 1.092 450 T CA 0.940 63.037 62.100 -0.004 0.000 1.121 450 T CB -0.116 68.749 68.868 -0.004 0.000 0.912 450 T HN 0.159 nan 8.240 nan 0.000 0.489 451 K N 0.339 120.735 120.400 -0.006 0.000 3.117 451 K HA -0.089 4.231 4.320 0.000 0.000 0.269 451 K C 0.097 176.694 176.600 -0.006 0.000 1.098 451 K CA 1.362 57.645 56.287 -0.007 0.000 0.785 451 K CB -2.922 29.573 32.500 -0.007 0.000 1.242 451 K HN 0.734 nan 8.250 nan 0.000 0.491 452 L N -0.436 120.784 121.223 -0.005 0.000 2.325 452 L HA 0.836 5.176 4.340 0.000 0.000 0.279 452 L C 1.073 177.941 176.870 -0.004 0.000 1.054 452 L CA -0.390 54.448 54.840 -0.004 0.000 0.804 452 L CB 2.223 44.280 42.059 -0.004 0.000 1.200 452 L HN 0.588 nan 8.230 nan 0.000 0.436 453 G N 1.876 110.675 108.800 -0.002 0.000 2.646 453 G HA2 0.502 4.462 3.960 0.000 0.000 0.291 453 G HA3 0.502 4.462 3.960 0.000 0.000 0.291 453 G C -1.833 173.068 174.900 0.002 0.000 1.445 453 G CA -0.655 44.444 45.100 -0.001 0.000 0.814 453 G HN 0.396 nan 8.290 nan 0.000 0.495 454 K N -0.486 119.915 120.400 0.003 0.000 2.318 454 K HA 0.797 5.117 4.320 0.000 0.000 0.249 454 K C -0.742 175.865 176.600 0.011 0.000 0.942 454 K CA -0.758 55.531 56.287 0.003 0.000 0.808 454 K CB 2.653 35.151 32.500 -0.004 0.000 1.189 454 K HN 0.794 nan 8.250 nan 0.000 0.428 455 A N 1.040 123.869 122.820 0.014 0.000 2.455 455 A HA 0.891 5.212 4.320 0.000 0.000 0.300 455 A C -0.655 176.938 177.584 0.015 0.000 1.040 455 A CA -0.375 51.681 52.037 0.032 0.000 0.697 455 A CB 1.953 20.985 19.000 0.053 0.000 1.265 455 A HN 0.805 nan 8.150 nan 0.000 0.407 456 G N -0.219 108.600 108.800 0.031 0.000 2.341 456 G HA2 0.668 4.628 3.960 0.000 0.000 0.299 456 G HA3 0.668 4.628 3.960 0.000 0.000 0.299 456 G C -1.464 173.476 174.900 0.066 0.000 1.274 456 G CA 0.269 45.343 45.100 -0.044 0.000 0.853 456 G HN 2.059 nan 8.290 nan 0.000 0.493 457 Y N -2.628 117.738 120.300 0.110 0.000 2.689 457 Y HA 0.853 5.403 4.550 0.000 0.000 0.333 457 Y C -1.244 174.709 175.900 0.089 0.000 1.190 457 Y CA -1.852 56.333 58.100 0.142 0.000 1.063 457 Y CB 1.460 40.074 38.460 0.258 0.000 1.294 457 Y HN 0.681 nan 8.280 nan 0.000 0.466 458 V N 1.864 122.033 119.914 0.425 0.000 2.623 458 V HA 0.629 4.750 4.120 0.000 0.000 0.304 458 V C -0.500 175.718 176.094 0.207 0.000 1.054 458 V CA -0.070 62.381 62.300 0.252 0.000 0.882 458 V CB 1.936 33.850 31.823 0.150 0.000 1.002 458 V HN 1.136 nan 8.190 nan 0.000 0.424 459 T N 0.545 115.080 114.554 -0.032 0.000 2.940 459 T HA 0.314 4.664 4.350 0.000 0.000 0.288 459 T C 1.049 175.698 174.700 -0.084 0.000 1.033 459 T CA -0.481 61.433 62.100 -0.310 0.000 1.033 459 T CB 1.412 69.701 68.868 -0.964 0.000 1.079 459 T HN 0.633 nan 8.240 nan 0.000 0.496 460 N N 0.811 119.492 118.700 -0.032 0.000 2.513 460 N HA -0.140 4.600 4.740 0.000 0.000 0.187 460 N C 1.003 176.500 175.510 -0.022 0.000 1.056 460 N CA 0.849 53.919 53.050 0.033 0.000 0.907 460 N CB -0.333 38.189 38.487 0.059 0.000 0.954 460 N HN 0.673 nan 8.380 nan 0.000 0.445 461 K N -0.538 119.819 120.400 -0.072 0.000 2.374 461 K HA 0.239 4.559 4.320 0.000 0.000 0.196 461 K C 0.741 177.316 176.600 -0.042 0.000 1.023 461 K CA 0.520 56.774 56.287 -0.056 0.000 1.103 461 K CB -0.091 32.365 32.500 -0.074 0.000 0.848 461 K HN 0.259 nan 8.250 nan 0.000 0.528 462 G N 1.353 110.129 108.800 -0.040 0.000 2.136 462 G HA2 -0.343 3.617 3.960 0.000 0.000 0.242 462 G HA3 -0.343 3.617 3.960 0.000 0.000 0.242 462 G C -0.151 174.744 174.900 -0.008 0.000 0.989 462 G CA 0.452 45.541 45.100 -0.018 0.000 0.682 462 G HN 0.415 nan 8.290 nan 0.000 0.522 463 R N 0.307 120.798 120.500 -0.015 0.000 2.441 463 R HA 0.634 4.975 4.340 0.000 0.000 0.284 463 R C 0.248 176.620 176.300 0.120 0.000 1.070 463 R CA 0.072 56.201 56.100 0.048 0.000 1.047 463 R CB 0.442 30.764 30.300 0.036 0.000 1.016 463 R HN 0.466 nan 8.270 nan 0.000 0.477 464 Q N 2.110 121.964 119.800 0.088 0.000 2.511 464 Q HA 0.468 4.808 4.340 0.000 0.000 0.289 464 Q C -1.641 174.208 176.000 -0.252 0.000 1.021 464 Q CA -1.243 54.523 55.803 -0.061 0.000 0.785 464 Q CB 2.634 31.321 28.738 -0.085 0.000 1.472 464 Q HN 0.595 nan 8.270 nan 0.000 0.411 465 K N 0.018 120.109 120.400 -0.514 0.000 2.598 465 K HA 0.619 4.939 4.320 0.000 0.000 0.271 465 K C -2.139 174.249 176.600 -0.353 0.000 0.947 465 K CA -0.531 55.483 56.287 -0.457 0.000 0.854 465 K CB 2.091 34.223 32.500 -0.612 0.000 1.401 465 K HN 0.419 nan 8.250 nan 0.000 0.415 466 V N 2.545 122.347 119.914 -0.185 0.000 2.777 466 V HA 0.536 4.656 4.120 0.000 0.000 0.306 466 V C -1.153 174.903 176.094 -0.063 0.000 1.112 466 V CA -0.906 61.329 62.300 -0.108 0.000 0.917 466 V CB 1.762 33.538 31.823 -0.078 0.000 1.018 466 V HN 0.533 nan 8.190 nan 0.000 0.426 467 V N 5.912 125.804 119.914 -0.037 0.000 2.656 467 V HA 0.621 4.741 4.120 0.000 0.000 0.307 467 V C -2.420 173.673 176.094 -0.002 0.000 1.051 467 V CA -1.821 60.472 62.300 -0.012 0.000 0.893 467 V CB 3.202 35.030 31.823 0.009 0.000 0.999 467 V HN 0.809 nan 8.190 nan 0.000 0.426 468 P HA 0.471 nan 4.420 nan 0.000 0.293 468 P C -1.345 175.959 177.300 0.008 0.000 1.300 468 P CA -0.288 62.813 63.100 0.001 0.000 0.792 468 P CB 1.270 32.969 31.700 -0.002 0.000 0.925 469 L N 2.536 123.763 121.223 0.007 0.000 2.342 469 L HA 0.532 4.872 4.340 0.000 0.000 0.271 469 L C 0.503 177.376 176.870 0.005 0.000 1.008 469 L CA -0.506 54.339 54.840 0.010 0.000 0.818 469 L CB 2.265 44.333 42.059 0.014 0.000 1.296 469 L HN 0.250 nan 8.230 nan 0.000 0.427 470 T N 1.222 115.779 114.554 0.005 0.000 2.770 470 T HA 0.417 4.768 4.350 0.000 0.000 0.283 470 T C 0.265 174.965 174.700 0.000 0.000 0.988 470 T CA 0.421 62.522 62.100 0.002 0.000 0.957 470 T CB 0.991 69.861 68.868 0.003 0.000 0.930 470 T HN 0.880 nan 8.240 nan 0.000 0.443 471 N N 1.172 119.871 118.700 -0.002 0.000 2.688 471 N HA -0.122 4.618 4.740 0.000 0.000 0.261 471 N C -0.070 175.436 175.510 -0.006 0.000 1.116 471 N CA 0.973 54.021 53.050 -0.004 0.000 0.689 471 N CB -2.020 36.465 38.487 -0.002 0.000 0.882 471 N HN 0.736 nan 8.380 nan 0.000 0.554 472 T N -1.196 113.353 114.554 -0.008 0.000 2.841 472 T HA 0.864 5.215 4.350 0.000 0.000 0.296 472 T C 0.401 175.088 174.700 -0.021 0.000 1.166 472 T CA 0.688 62.781 62.100 -0.013 0.000 1.007 472 T CB 1.518 70.382 68.868 -0.007 0.000 1.253 472 T HN 1.634 nan 8.240 nan 0.000 0.511 473 T N -1.091 113.443 114.554 -0.033 0.000 2.938 473 T HA 0.522 4.872 4.350 0.000 0.000 0.285 473 T C 1.563 176.227 174.700 -0.059 0.000 1.028 473 T CA 0.365 62.434 62.100 -0.052 0.000 1.005 473 T CB 0.377 69.198 68.868 -0.077 0.000 1.157 473 T HN 0.678 nan 8.240 nan 0.000 0.550 474 N N 0.203 118.860 118.700 -0.072 0.000 2.223 474 N HA -0.136 4.604 4.740 0.000 0.000 0.185 474 N C 1.907 177.359 175.510 -0.096 0.000 1.016 474 N CA 1.849 54.860 53.050 -0.065 0.000 0.863 474 N CB -1.073 37.380 38.487 -0.057 0.000 0.983 474 N HN 0.743 nan 8.380 nan 0.000 0.429 475 Q N 0.125 119.812 119.800 -0.189 0.000 2.083 475 Q HA 0.087 4.427 4.340 0.000 0.000 0.198 475 Q C 2.140 178.067 176.000 -0.122 0.000 0.969 475 Q CA 1.128 56.749 55.803 -0.304 0.000 0.838 475 Q CB 0.184 28.463 28.738 -0.765 0.000 0.900 475 Q HN 0.613 nan 8.270 nan 0.000 0.436 476 K N -0.036 120.315 120.400 -0.082 0.000 2.097 476 K HA -0.089 4.231 4.320 0.000 0.000 0.205 476 K C 2.254 178.857 176.600 0.006 0.000 1.050 476 K CA 1.697 57.975 56.287 -0.016 0.000 0.938 476 K CB -0.493 31.998 32.500 -0.015 0.000 0.718 476 K HN 0.457 nan 8.250 nan 0.000 0.442 477 T N 0.400 114.952 114.554 -0.004 0.000 2.652 477 T HA -0.177 4.173 4.350 0.000 0.000 0.267 477 T C 1.836 176.561 174.700 0.042 0.000 1.039 477 T CA 1.117 63.228 62.100 0.018 0.000 1.153 477 T CB -0.190 68.684 68.868 0.011 0.000 0.863 477 T HN 0.092 nan 8.240 nan 0.000 0.428 478 E N 0.869 121.093 120.200 0.039 0.000 2.085 478 E HA -0.064 4.287 4.350 0.000 0.000 0.194 478 E C 2.169 178.827 176.600 0.097 0.000 0.994 478 E CA 0.892 57.335 56.400 0.072 0.000 0.801 478 E CB -0.449 29.293 29.700 0.070 0.000 0.743 478 E HN 0.395 nan 8.360 nan 0.000 0.453 479 L N 0.747 122.026 121.223 0.093 0.000 2.291 479 L HA -0.136 4.204 4.340 0.000 0.000 0.214 479 L C 2.344 179.269 176.870 0.092 0.000 1.120 479 L CA 1.272 56.170 54.840 0.096 0.000 0.799 479 L CB -0.282 41.837 42.059 0.100 0.000 0.925 479 L HN 0.042 nan 8.230 nan 0.000 0.446 480 Q N -0.924 118.932 119.800 0.093 0.000 2.089 480 Q HA 0.001 4.341 4.340 0.000 0.000 0.195 480 Q C 2.266 178.368 176.000 0.170 0.000 0.963 480 Q CA 1.531 57.412 55.803 0.131 0.000 0.834 480 Q CB -0.228 28.563 28.738 0.089 0.000 0.906 480 Q HN 0.401 nan 8.270 nan 0.000 0.452 481 A N 0.815 123.718 122.820 0.139 0.000 1.884 481 A HA -0.249 4.071 4.320 0.000 0.000 0.219 481 A C 2.134 179.822 177.584 0.173 0.000 1.197 481 A CA 1.944 54.079 52.037 0.164 0.000 0.637 481 A CB -1.095 17.989 19.000 0.141 0.000 0.827 481 A HN 0.506 nan 8.150 nan 0.000 0.450 482 I N -2.256 118.394 120.570 0.134 0.000 2.163 482 I HA -0.303 3.867 4.170 0.000 0.000 0.243 482 I C 2.483 178.656 176.117 0.094 0.000 1.085 482 I CA 1.998 63.351 61.300 0.088 0.000 1.347 482 I CB -0.503 37.538 38.000 0.067 0.000 1.044 482 I HN 0.524 nan 8.210 nan 0.000 0.408 483 Y N 1.387 121.682 120.300 -0.010 0.000 2.114 483 Y HA -0.284 4.266 4.550 0.001 0.000 0.282 483 Y C 2.282 178.170 175.900 -0.020 0.000 1.165 483 Y CA 1.541 59.624 58.100 -0.027 0.000 1.148 483 Y CB -0.454 38.004 38.460 -0.004 0.000 0.972 483 Y HN -0.002 nan 8.280 nan 0.000 0.504 484 L N 0.064 121.327 121.223 0.067 0.000 2.012 484 L HA -0.208 4.132 4.340 0.000 0.000 0.210 484 L C 2.762 179.591 176.870 -0.068 0.000 1.073 484 L CA 2.069 56.916 54.840 0.012 0.000 0.748 484 L CB -1.828 40.371 42.059 0.234 0.000 0.891 484 L HN 0.309 nan 8.230 nan 0.000 0.431 485 A N -0.844 121.917 122.820 -0.100 0.000 1.883 485 A HA -0.203 4.117 4.320 0.000 0.000 0.217 485 A C 2.355 179.548 177.584 -0.653 0.000 1.186 485 A CA 1.759 53.458 52.037 -0.563 0.000 0.624 485 A CB -0.823 17.903 19.000 -0.456 0.000 0.822 485 A HN 0.396 nan 8.150 nan 0.000 0.444 486 L N -1.095 119.898 121.223 -0.383 0.000 2.079 486 L HA -0.270 4.071 4.340 0.000 0.000 0.210 486 L C 2.915 179.577 176.870 -0.346 0.000 1.081 486 L CA 1.758 56.399 54.840 -0.331 0.000 0.752 486 L CB -0.540 41.410 42.059 -0.181 0.000 0.896 486 L HN 0.539 nan 8.230 nan 0.000 0.433 487 Q N -0.535 119.033 119.800 -0.387 0.000 2.083 487 Q HA -0.151 4.189 4.340 0.000 0.000 0.198 487 Q C 0.908 176.774 176.000 -0.222 0.000 0.969 487 Q CA 1.116 56.722 55.803 -0.328 0.000 0.838 487 Q CB 0.108 28.609 28.738 -0.395 0.000 0.900 487 Q HN 0.372 nan 8.270 nan 0.000 0.436 488 D N -0.770 119.501 120.400 -0.214 0.000 2.325 488 D HA -0.004 4.636 4.640 0.000 0.000 0.234 488 D C 0.985 177.212 176.300 -0.121 0.000 1.122 488 D CA 0.296 54.242 54.000 -0.090 0.000 0.850 488 D CB 0.355 41.204 40.800 0.082 0.000 0.921 488 D HN 0.182 nan 8.370 nan 0.000 0.513 489 S N -1.545 113.995 115.700 -0.266 0.000 2.731 489 S HA 0.488 4.959 4.470 0.000 0.000 0.244 489 S C 1.116 175.663 174.600 -0.089 0.000 1.084 489 S CA 0.201 58.278 58.200 -0.205 0.000 0.877 489 S CB 1.270 64.143 63.200 -0.545 0.000 0.798 489 S HN 0.257 nan 8.310 nan 0.000 0.496 490 G N 0.786 109.527 108.800 -0.098 0.000 2.428 490 G HA2 0.038 3.998 3.960 0.000 0.000 0.681 490 G HA3 0.038 3.998 3.960 0.000 0.000 0.681 490 G C -0.030 174.839 174.900 -0.052 0.000 1.340 490 G CA -0.471 44.603 45.100 -0.043 0.000 0.915 490 G HN 0.313 nan 8.290 nan 0.000 0.645 491 L N -0.239 120.966 121.223 -0.031 0.000 2.263 491 L HA -0.015 4.325 4.340 0.000 0.000 0.216 491 L C 1.286 178.144 176.870 -0.020 0.000 1.111 491 L CA 1.533 56.358 54.840 -0.024 0.000 0.773 491 L CB -0.199 41.853 42.059 -0.012 0.000 0.906 491 L HN 0.594 nan 8.230 nan 0.000 0.439 492 E N -0.699 119.491 120.200 -0.016 0.000 2.224 492 E HA 0.508 4.859 4.350 0.000 0.000 0.265 492 E C -1.230 175.367 176.600 -0.005 0.000 0.878 492 E CA -0.413 55.984 56.400 -0.005 0.000 0.759 492 E CB 2.487 32.190 29.700 0.006 0.000 1.164 492 E HN -0.119 nan 8.360 nan 0.000 0.414 493 V N 0.570 120.481 119.914 -0.005 0.000 2.808 493 V HA 0.516 4.636 4.120 0.000 0.000 0.308 493 V C -0.828 175.304 176.094 0.063 0.000 1.099 493 V CA -1.249 61.050 62.300 -0.002 0.000 0.920 493 V CB 2.018 33.763 31.823 -0.131 0.000 1.014 493 V HN 0.515 nan 8.190 nan 0.000 0.425 494 N N 3.280 122.046 118.700 0.110 0.000 2.437 494 N HA 0.702 5.442 4.740 0.000 0.000 0.259 494 N C -0.872 174.701 175.510 0.104 0.000 0.983 494 N CA -0.199 52.973 53.050 0.204 0.000 0.937 494 N CB 1.648 40.223 38.487 0.146 0.000 1.122 494 N HN 0.754 nan 8.380 nan 0.000 0.499 495 I N 0.996 121.589 120.570 0.037 0.000 2.493 495 I HA 0.431 4.601 4.170 0.000 0.000 0.298 495 I C -0.120 175.954 176.117 -0.072 0.000 0.998 495 I CA -1.288 59.992 61.300 -0.033 0.000 1.137 495 I CB 2.123 40.086 38.000 -0.062 0.000 1.310 495 I HN 0.109 nan 8.210 nan 0.000 0.445 496 V N 3.744 123.614 119.914 -0.074 0.000 2.447 496 V HA 0.627 4.747 4.120 0.000 0.000 0.292 496 V C -0.301 175.814 176.094 0.034 0.000 1.021 496 V CA 0.033 62.313 62.300 -0.032 0.000 0.850 496 V CB 1.448 33.269 31.823 -0.002 0.000 1.005 496 V HN 0.867 nan 8.190 nan 0.000 0.426 497 T N 2.265 116.835 114.554 0.027 0.000 2.949 497 T HA 0.660 5.010 4.350 0.000 0.000 0.287 497 T C 0.063 174.714 174.700 -0.082 0.000 1.034 497 T CA 0.192 62.320 62.100 0.047 0.000 1.018 497 T CB 1.790 70.736 68.868 0.129 0.000 1.135 497 T HN 0.885 nan 8.240 nan 0.000 0.532 498 D N -1.532 118.846 120.400 -0.035 0.000 2.503 498 D HA 0.137 4.777 4.640 0.000 0.000 0.218 498 D C 0.251 176.710 176.300 0.266 0.000 1.183 498 D CA -0.407 53.459 54.000 -0.223 0.000 0.827 498 D CB 0.114 40.783 40.800 -0.219 0.000 1.034 498 D HN 0.409 nan 8.370 nan 0.000 0.510 499 S N 0.350 116.267 115.700 0.361 0.000 2.410 499 S HA 0.110 4.580 4.470 0.000 0.000 0.304 499 S C 1.009 175.858 174.600 0.416 0.000 1.095 499 S CA -0.511 57.916 58.200 0.379 0.000 1.089 499 S CB 0.984 64.332 63.200 0.246 0.000 0.968 499 S HN 0.080 nan 8.310 nan 0.000 0.480 500 Q N 3.425 123.399 119.800 0.290 0.000 2.230 500 Q HA -0.118 4.223 4.340 0.000 0.000 0.202 500 Q C 1.024 177.058 176.000 0.057 0.000 0.963 500 Q CA 1.217 56.995 55.803 -0.042 0.000 0.866 500 Q CB -0.238 28.379 28.738 -0.203 0.000 0.931 500 Q HN 0.989 nan 8.270 nan 0.000 0.452 501 Y N 0.970 121.286 120.300 0.026 0.000 2.097 501 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 501 Y C 2.226 178.139 175.900 0.021 0.000 1.152 501 Y CA 1.928 60.039 58.100 0.018 0.000 1.136 501 Y CB -0.192 38.287 38.460 0.033 0.000 0.975 501 Y HN 0.104 nan 8.280 nan 0.000 0.498 502 A N -0.600 122.363 122.820 0.238 0.000 1.970 502 A HA -0.096 4.224 4.320 0.000 0.000 0.216 502 A C 2.133 179.750 177.584 0.054 0.000 1.170 502 A CA 1.243 53.360 52.037 0.134 0.000 0.645 502 A CB -1.072 18.034 19.000 0.176 0.000 0.816 502 A HN 0.537 nan 8.150 nan 0.000 0.447 503 L N 0.153 121.419 121.223 0.073 0.000 1.989 503 L HA -0.107 4.233 4.340 0.000 0.000 0.211 503 L C 2.463 179.320 176.870 -0.021 0.000 1.071 503 L CA 2.373 57.232 54.840 0.032 0.000 0.749 503 L CB -0.817 41.259 42.059 0.029 0.000 0.890 503 L HN 0.324 nan 8.230 nan 0.000 0.431 504 G N -0.499 108.261 108.800 -0.066 0.000 2.422 504 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 504 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 504 G C 1.504 176.350 174.900 -0.089 0.000 1.140 504 G CA 0.957 46.002 45.100 -0.091 0.000 0.775 504 G HN 0.405 nan 8.290 nan 0.000 0.545 505 I N 0.477 120.980 120.570 -0.111 0.000 2.162 505 I HA -0.061 4.109 4.170 0.000 0.000 0.238 505 I C 2.738 178.852 176.117 -0.006 0.000 1.076 505 I CA 0.916 62.162 61.300 -0.091 0.000 1.353 505 I CB -0.769 37.168 38.000 -0.104 0.000 1.063 505 I HN 0.120 nan 8.210 nan 0.000 0.408 506 I N 0.940 121.515 120.570 0.008 0.000 2.163 506 I HA -0.329 3.841 4.170 0.000 0.000 0.243 506 I C 2.739 178.931 176.117 0.124 0.000 1.085 506 I CA 1.574 62.915 61.300 0.068 0.000 1.347 506 I CB -0.466 37.542 38.000 0.013 0.000 1.044 506 I HN 0.270 nan 8.210 nan 0.000 0.408 507 Q N 0.315 120.149 119.800 0.056 0.000 2.181 507 Q HA -0.194 4.146 4.340 0.000 0.000 0.205 507 Q C 2.415 178.429 176.000 0.023 0.000 0.980 507 Q CA 1.491 57.320 55.803 0.044 0.000 0.862 507 Q CB -0.373 28.369 28.738 0.005 0.000 0.905 507 Q HN 0.620 nan 8.270 nan 0.000 0.429 508 A N 0.833 123.658 122.820 0.009 0.000 2.032 508 A HA -0.248 4.072 4.320 0.000 0.000 0.221 508 A C 0.664 178.237 177.584 -0.019 0.000 1.165 508 A CA 1.169 53.198 52.037 -0.013 0.000 0.645 508 A CB -0.327 18.661 19.000 -0.020 0.000 0.807 508 A HN 0.497 nan 8.150 nan 0.000 0.453 509 Q N -1.854 117.957 119.800 0.018 0.000 2.460 509 Q HA -0.134 4.206 4.340 0.000 0.000 0.311 509 Q C -2.172 173.812 176.000 -0.026 0.000 1.396 509 Q CA 0.206 55.951 55.803 -0.096 0.000 0.838 509 Q CB -1.943 26.546 28.738 -0.416 0.000 1.140 509 Q HN 0.556 nan 8.270 nan 0.000 0.415 510 P HA 0.036 nan 4.420 nan 0.000 0.270 510 P C 0.705 178.040 177.300 0.059 0.000 1.227 510 P CA 0.947 64.073 63.100 0.042 0.000 0.788 510 P CB 0.445 32.170 31.700 0.042 0.000 0.926 511 D N -0.068 120.349 120.400 0.029 0.000 2.355 511 D HA 0.315 4.955 4.640 0.000 0.000 0.233 511 D C 0.793 177.114 176.300 0.036 0.000 0.997 511 D CA 1.385 55.401 54.000 0.027 0.000 0.920 511 D CB -0.256 40.548 40.800 0.007 0.000 1.063 511 D HN 0.637 nan 8.370 nan 0.000 0.465 512 K N -0.588 119.824 120.400 0.020 0.000 2.477 512 K HA 0.761 5.081 4.320 0.000 0.000 0.255 512 K C -0.366 176.237 176.600 0.005 0.000 0.952 512 K CA -0.054 56.240 56.287 0.013 0.000 0.826 512 K CB 1.879 34.383 32.500 0.007 0.000 1.331 512 K HN 1.055 nan 8.250 nan 0.000 0.437 513 S N -1.353 114.347 115.700 -0.000 0.000 2.661 513 S HA 0.648 5.118 4.470 0.000 0.000 0.285 513 S C 0.990 175.585 174.600 -0.008 0.000 1.138 513 S CA 0.738 58.934 58.200 -0.006 0.000 0.855 513 S CB 1.456 64.650 63.200 -0.010 0.000 1.136 513 S HN 1.412 nan 8.310 nan 0.000 0.484 514 E N 0.146 120.341 120.200 -0.007 0.000 2.482 514 E HA 0.251 4.601 4.350 0.000 0.000 0.196 514 E C 0.801 177.397 176.600 -0.007 0.000 1.047 514 E CA 0.731 57.128 56.400 -0.006 0.000 0.869 514 E CB -0.279 29.419 29.700 -0.003 0.000 0.836 514 E HN 0.758 nan 8.360 nan 0.000 0.520 515 S N -1.017 114.677 115.700 -0.010 0.000 2.437 515 S HA 0.470 4.940 4.470 0.000 0.000 0.305 515 S C 1.375 175.953 174.600 -0.035 0.000 1.109 515 S CA 0.652 58.843 58.200 -0.016 0.000 1.099 515 S CB 1.277 64.475 63.200 -0.004 0.000 1.004 515 S HN 0.532 nan 8.310 nan 0.000 0.475 516 E N 4.938 125.113 120.200 -0.041 0.000 2.049 516 E HA -0.154 4.196 4.350 0.000 0.000 0.198 516 E C 1.775 178.309 176.600 -0.109 0.000 1.007 516 E CA 1.792 58.156 56.400 -0.060 0.000 0.809 516 E CB -1.013 28.655 29.700 -0.054 0.000 0.749 516 E HN 0.780 nan 8.360 nan 0.000 0.450 517 L N 0.188 121.340 121.223 -0.119 0.000 1.963 517 L HA -0.243 4.097 4.340 0.000 0.000 0.220 517 L C 2.788 179.532 176.870 -0.210 0.000 1.076 517 L CA 2.459 57.182 54.840 -0.195 0.000 0.772 517 L CB -0.694 41.293 42.059 -0.120 0.000 0.892 517 L HN 0.393 nan 8.230 nan 0.000 0.435 518 V N 0.536 120.383 119.914 -0.111 0.000 2.231 518 V HA -0.374 3.746 4.120 0.000 0.000 0.250 518 V C 2.316 178.361 176.094 -0.082 0.000 1.058 518 V CA 2.298 64.552 62.300 -0.076 0.000 1.022 518 V CB -0.961 30.841 31.823 -0.036 0.000 0.640 518 V HN 0.551 nan 8.190 nan 0.000 0.445 519 N N 0.107 118.766 118.700 -0.068 0.000 2.094 519 N HA -0.237 4.503 4.740 0.000 0.000 0.191 519 N C 1.879 177.348 175.510 -0.067 0.000 1.023 519 N CA 1.811 54.831 53.050 -0.049 0.000 0.857 519 N CB -0.428 38.038 38.487 -0.035 0.000 1.013 519 N HN 0.675 nan 8.380 nan 0.000 0.426 520 Q N 0.443 120.161 119.800 -0.137 0.000 2.050 520 Q HA -0.001 4.339 4.340 0.000 0.000 0.202 520 Q C 2.231 178.201 176.000 -0.050 0.000 0.980 520 Q CA 0.837 56.550 55.803 -0.150 0.000 0.840 520 Q CB -0.152 28.340 28.738 -0.411 0.000 0.898 520 Q HN 0.388 nan 8.270 nan 0.000 0.424 521 I N 1.044 121.537 120.570 -0.129 0.000 2.194 521 I HA -0.314 3.857 4.170 0.000 0.000 0.246 521 I C 2.289 178.372 176.117 -0.057 0.000 1.093 521 I CA 1.207 62.507 61.300 0.000 0.000 1.355 521 I CB -0.356 37.614 38.000 -0.049 0.000 1.046 521 I HN 0.276 nan 8.210 nan 0.000 0.413 522 I N 0.893 121.414 120.570 -0.081 0.000 2.226 522 I HA -0.282 3.888 4.170 0.000 0.000 0.245 522 I C 2.665 178.752 176.117 -0.049 0.000 1.100 522 I CA 1.755 62.995 61.300 -0.101 0.000 1.374 522 I CB -0.853 37.145 38.000 -0.002 0.000 1.057 522 I HN 0.458 nan 8.210 nan 0.000 0.413 523 E N 1.148 121.346 120.200 -0.003 0.000 2.077 523 E HA -0.263 4.087 4.350 0.000 0.000 0.193 523 E C 1.953 178.560 176.600 0.011 0.000 0.989 523 E CA 1.003 57.416 56.400 0.022 0.000 0.800 523 E CB -0.329 29.395 29.700 0.041 0.000 0.746 523 E HN 0.488 nan 8.360 nan 0.000 0.452 524 Q N 0.884 120.697 119.800 0.022 0.000 2.050 524 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 524 Q C 2.598 178.555 176.000 -0.072 0.000 0.980 524 Q CA 1.177 56.971 55.803 -0.015 0.000 0.840 524 Q CB -0.388 28.350 28.738 0.000 0.000 0.898 524 Q HN 0.419 nan 8.270 nan 0.000 0.424 525 L N 0.259 121.397 121.223 -0.143 0.000 2.079 525 L HA -0.183 4.157 4.340 0.000 0.000 0.210 525 L C 2.436 179.264 176.870 -0.070 0.000 1.081 525 L CA 0.879 55.582 54.840 -0.229 0.000 0.752 525 L CB -0.442 41.213 42.059 -0.673 0.000 0.896 525 L HN 0.173 nan 8.230 nan 0.000 0.433 526 I N -0.372 120.187 120.570 -0.017 0.000 2.179 526 I HA -0.294 3.876 4.170 0.000 0.000 0.242 526 I C 2.491 178.630 176.117 0.036 0.000 1.088 526 I CA 1.372 62.715 61.300 0.071 0.000 1.357 526 I CB -0.320 37.729 38.000 0.082 0.000 1.051 526 I HN 0.195 nan 8.210 nan 0.000 0.409 527 K N 0.652 121.057 120.400 0.008 0.000 2.152 527 K HA -0.104 4.216 4.320 0.000 0.000 0.206 527 K C 0.743 177.340 176.600 -0.006 0.000 1.048 527 K CA 0.772 57.059 56.287 -0.000 0.000 0.933 527 K CB -0.006 32.486 32.500 -0.014 0.000 0.721 527 K HN 0.122 nan 8.250 nan 0.000 0.447 528 K N 1.156 121.546 120.400 -0.016 0.000 2.380 528 K HA -0.030 4.290 4.320 0.000 0.000 0.267 528 K C 0.952 177.555 176.600 0.005 0.000 0.990 528 K CA 0.562 56.837 56.287 -0.019 0.000 0.946 528 K CB 0.710 33.187 32.500 -0.038 0.000 0.937 528 K HN 0.152 nan 8.250 nan 0.000 0.491 529 E N 1.263 121.465 120.200 0.002 0.000 2.060 529 E HA -0.032 4.318 4.350 0.000 0.000 0.189 529 E C -0.127 176.488 176.600 0.024 0.000 0.974 529 E CA 1.029 57.437 56.400 0.013 0.000 0.808 529 E CB 0.364 30.068 29.700 0.007 0.000 0.768 529 E HN 0.287 nan 8.360 nan 0.000 0.453 530 K N 0.359 120.773 120.400 0.022 0.000 2.535 530 K HA 0.348 4.669 4.320 0.000 0.000 0.251 530 K C -1.837 174.787 176.600 0.040 0.000 0.942 530 K CA -0.384 55.925 56.287 0.038 0.000 0.798 530 K CB 3.102 35.620 32.500 0.029 0.000 1.267 530 K HN -0.078 nan 8.250 nan 0.000 0.434 531 V N 4.105 124.059 119.914 0.067 0.000 2.567 531 V HA 0.437 4.557 4.120 0.000 0.000 0.298 531 V C -2.011 174.168 176.094 0.141 0.000 1.047 531 V CA -0.555 61.788 62.300 0.071 0.000 0.880 531 V CB 1.207 33.032 31.823 0.003 0.000 1.009 531 V HN 0.759 nan 8.190 nan 0.000 0.429 532 Y N 7.324 127.626 120.300 0.004 0.000 2.326 532 Y HA 0.720 5.270 4.550 0.000 0.000 0.337 532 Y C -0.909 174.998 175.900 0.011 0.000 1.023 532 Y CA -1.078 57.032 58.100 0.016 0.000 1.143 532 Y CB 1.566 40.033 38.460 0.011 0.000 1.183 532 Y HN 0.749 nan 8.280 nan 0.000 0.485 533 L N 6.776 127.739 121.223 -0.434 0.000 2.325 533 L HA 0.808 5.148 4.340 0.000 0.000 0.281 533 L C -1.126 175.396 176.870 -0.580 0.000 1.004 533 L CA -0.416 54.194 54.840 -0.384 0.000 0.823 533 L CB 0.923 42.893 42.059 -0.148 0.000 1.236 533 L HN 0.895 nan 8.230 nan 0.000 0.415 534 A N 4.661 127.190 122.820 -0.486 0.000 2.380 534 A HA 0.608 4.928 4.320 0.000 0.000 0.315 534 A C -1.911 175.688 177.584 0.025 0.000 1.101 534 A CA -0.576 51.307 52.037 -0.257 0.000 0.771 534 A CB 1.407 20.275 19.000 -0.221 0.000 1.287 534 A HN 0.800 nan 8.150 nan 0.000 0.436 535 W N 1.697 122.962 121.300 -0.058 0.000 2.606 535 W HA 0.615 5.275 4.660 -0.000 0.000 0.332 535 W C -1.307 175.231 176.519 0.031 0.000 1.052 535 W CA -0.563 56.781 57.345 -0.003 0.000 1.223 535 W CB 1.566 31.027 29.460 0.001 0.000 1.383 535 W HN 0.650 nan 8.180 nan 0.000 0.524 536 V N 8.394 127.766 119.914 -0.904 0.000 2.925 536 V HA 0.610 4.731 4.120 0.000 0.000 0.311 536 V C -2.109 172.970 176.094 -1.691 0.000 1.104 536 V CA -2.520 59.209 62.300 -0.952 0.000 0.954 536 V CB 2.687 34.283 31.823 -0.378 0.000 1.022 536 V HN 0.550 nan 8.190 nan 0.000 0.427 544 G N 0.881 109.287 108.800 -0.656 0.000 2.448 544 G HA2 -0.085 3.875 3.960 0.000 0.000 0.218 544 G HA3 -0.085 3.875 3.960 0.000 0.000 0.218 544 G C 1.324 175.905 174.900 -0.532 0.000 1.135 544 G CA 1.492 46.156 45.100 -0.728 0.000 0.784 544 G HN 0.485 nan 8.290 nan 0.000 0.543 545 N N 0.445 118.802 118.700 -0.571 0.000 2.430 545 N HA 0.004 4.745 4.740 0.000 0.000 0.186 545 N C 2.218 177.664 175.510 -0.107 0.000 1.032 545 N CA 1.615 54.566 53.050 -0.164 0.000 0.893 545 N CB -0.027 38.422 38.487 -0.064 0.000 0.957 545 N HN 0.458 nan 8.380 nan 0.000 0.442 546 E N -0.138 119.978 120.200 -0.140 0.000 2.166 546 E HA -0.014 4.336 4.350 0.000 0.000 0.192 546 E C 1.858 178.416 176.600 -0.070 0.000 0.967 546 E CA 0.636 56.982 56.400 -0.090 0.000 0.840 546 E CB -0.659 28.987 29.700 -0.091 0.000 0.795 546 E HN 0.476 nan 8.360 nan 0.000 0.470 547 Q N -0.069 119.676 119.800 -0.091 0.000 2.030 547 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 547 Q C 2.335 178.315 176.000 -0.033 0.000 0.986 547 Q CA 1.888 57.654 55.803 -0.062 0.000 0.843 547 Q CB -0.510 28.189 28.738 -0.065 0.000 0.904 547 Q HN 0.432 nan 8.270 nan 0.000 0.420 548 V N 0.594 120.497 119.914 -0.020 0.000 2.594 548 V HA -0.275 3.845 4.120 0.000 0.000 0.253 548 V C 1.557 177.656 176.094 0.008 0.000 1.069 548 V CA 2.238 64.550 62.300 0.019 0.000 1.082 548 V CB -0.272 31.603 31.823 0.086 0.000 0.680 548 V HN 0.458 nan 8.190 nan 0.000 0.469 549 D N 0.199 120.595 120.400 -0.007 0.000 2.077 549 D HA -0.171 4.469 4.640 0.000 0.000 0.193 549 D C 2.351 178.644 176.300 -0.010 0.000 0.989 549 D CA 2.423 56.419 54.000 -0.007 0.000 0.831 549 D CB -0.315 40.473 40.800 -0.019 0.000 0.979 549 D HN 0.394 nan 8.370 nan 0.000 0.449 550 K N 0.490 120.879 120.400 -0.019 0.000 2.097 550 K HA -0.204 4.117 4.320 0.000 0.000 0.214 550 K C 2.340 178.931 176.600 -0.016 0.000 1.052 550 K CA 2.055 58.331 56.287 -0.019 0.000 0.932 550 K CB -1.630 30.856 32.500 -0.024 0.000 0.716 550 K HN 0.393 nan 8.250 nan 0.000 0.455 551 L N -0.015 121.198 121.223 -0.017 0.000 2.056 551 L HA -0.113 4.227 4.340 0.000 0.000 0.207 551 L C 2.637 179.497 176.870 -0.017 0.000 1.078 551 L CA 0.986 55.814 54.840 -0.020 0.000 0.749 551 L CB -0.400 41.642 42.059 -0.027 0.000 0.901 551 L HN 0.227 nan 8.230 nan 0.000 0.433 552 V N -1.238 118.670 119.914 -0.009 0.000 2.488 552 V HA -0.175 3.945 4.120 0.000 0.000 0.246 552 V C 2.531 178.622 176.094 -0.004 0.000 1.046 552 V CA 1.623 63.921 62.300 -0.004 0.000 1.053 552 V CB 0.002 31.830 31.823 0.008 0.000 0.679 552 V HN 0.319 nan 8.190 nan 0.000 0.458 553 S N 0.088 115.785 115.700 -0.005 0.000 2.419 553 S HA 0.033 4.504 4.470 0.000 0.000 0.233 553 S C 1.247 175.842 174.600 -0.008 0.000 1.016 553 S CA 0.730 58.926 58.200 -0.006 0.000 0.974 553 S CB -0.348 62.848 63.200 -0.007 0.000 0.786 553 S HN 0.572 nan 8.310 nan 0.000 0.492 554 A N 0.848 123.662 122.820 -0.010 0.000 2.444 554 A HA 0.507 4.827 4.320 0.000 0.000 0.287 554 A C 1.184 178.762 177.584 -0.009 0.000 1.195 554 A CA 0.335 52.365 52.037 -0.010 0.000 0.858 554 A CB -0.862 18.130 19.000 -0.013 0.000 1.117 554 A HN 0.765 nan 8.150 nan 0.000 0.521 555 G N 1.494 110.289 108.800 -0.008 0.000 2.145 555 G HA2 -0.064 3.896 3.960 0.000 0.000 0.145 555 G HA3 -0.064 3.896 3.960 0.000 0.000 0.145 555 G C -0.276 174.621 174.900 -0.006 0.000 1.017 555 G CA 0.122 45.218 45.100 -0.007 0.000 0.682 555 G HN 0.789 nan 8.290 nan 0.000 0.504 556 I N 0.000 120.567 120.570 -0.005 0.000 2.984 556 I HA 0.000 4.170 4.170 0.000 0.000 0.288 556 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 556 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 556 I HN 0.000 nan 8.210 nan 0.000 0.494