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 3k2p_1_B DATA FIRST_RESID 427 DATA SEQUENCE YQLEKEPIVG AETFYVDGAA NRETKLGKAG YVTNKGRQKV VPLTNTTNQK DATA SEQUENCE TELQAIYLAL QDSGLEVNIV TDSQYALGII QAQPDKSESE LVNQIIEQLI DATA SEQUENCE KKEKVYLAWV PAHKGIGGNE QVDKLVSAGI R 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 0.000 175.898 175.900 -0.003 0.000 1.272 427 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 427 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 428 Q N 3.109 122.982 119.800 0.122 0.000 2.456 428 Q HA 0.601 4.938 4.340 -0.004 0.000 0.283 428 Q C -2.079 174.016 176.000 0.157 0.000 1.084 428 Q CA -1.061 54.758 55.803 0.026 0.000 0.801 428 Q CB 3.074 31.812 28.738 -0.000 0.000 1.434 428 Q HN 0.685 nan 8.270 nan 0.000 0.419 429 L N 1.767 123.056 121.223 0.110 0.000 2.317 429 L HA 0.391 4.728 4.340 -0.004 0.000 0.281 429 L C 0.298 177.234 176.870 0.110 0.000 1.024 429 L CA -0.370 54.546 54.840 0.127 0.000 0.810 429 L CB 1.320 43.444 42.059 0.109 0.000 1.240 429 L HN 0.603 nan 8.230 nan 0.000 0.427 430 E N 2.946 123.235 120.200 0.148 0.000 2.373 430 E HA 0.112 4.460 4.350 -0.004 0.000 0.267 430 E C 0.449 177.194 176.600 0.241 0.000 1.032 430 E CA -0.209 56.288 56.400 0.161 0.000 0.889 430 E CB 1.113 30.903 29.700 0.150 0.000 0.984 430 E HN 0.281 nan 8.360 nan 0.000 0.425 431 K N 1.162 121.661 120.400 0.164 0.000 2.426 431 K HA 0.079 4.396 4.320 -0.004 0.000 0.193 431 K C 0.109 176.838 176.600 0.214 0.000 1.028 431 K CA 0.383 56.784 56.287 0.191 0.000 1.047 431 K CB 0.587 33.148 32.500 0.102 0.000 0.821 431 K HN 0.381 nan 8.250 nan 0.000 0.513 432 E N 0.385 120.616 120.200 0.051 0.000 2.369 432 E HA 0.347 4.695 4.350 -0.004 0.000 0.270 432 E C -2.739 173.410 176.600 -0.751 0.000 0.909 432 E CA -2.644 53.610 56.400 -0.243 0.000 0.775 432 E CB 1.685 31.302 29.700 -0.138 0.000 1.270 432 E HN -0.241 nan 8.360 nan 0.000 0.445 433 P HA 0.067 nan 4.420 nan 0.000 0.262 433 P C -0.243 176.821 177.300 -0.395 0.000 1.182 433 P CA 0.348 62.857 63.100 -0.985 0.000 0.761 433 P CB 0.209 31.576 31.700 -0.554 0.000 0.795 434 I N 3.463 123.897 120.570 -0.225 0.000 2.494 434 I HA -0.019 4.148 4.170 -0.004 0.000 0.289 434 I C 0.384 176.458 176.117 -0.071 0.000 1.106 434 I CA -0.235 61.007 61.300 -0.096 0.000 1.369 434 I CB 0.187 38.169 38.000 -0.030 0.000 1.410 434 I HN 0.066 nan 8.210 nan 0.000 0.523 435 V N 7.448 127.324 119.914 -0.064 0.000 2.557 435 V HA 0.114 4.231 4.120 -0.004 0.000 0.301 435 V C 1.356 177.436 176.094 -0.022 0.000 1.026 435 V CA 1.504 63.779 62.300 -0.041 0.000 1.137 435 V CB 0.053 31.855 31.823 -0.036 0.000 0.917 435 V HN 1.173 nan 8.190 nan 0.000 0.484 436 G N 3.766 112.557 108.800 -0.014 0.000 2.317 436 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.227 436 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.227 436 G C 0.512 175.416 174.900 0.007 0.000 1.042 436 G CA 0.158 45.257 45.100 -0.003 0.000 0.623 436 G HN 1.538 nan 8.290 nan 0.000 0.509 437 A N 0.605 123.429 122.820 0.007 0.000 2.407 437 A HA 0.602 4.920 4.320 -0.004 0.000 0.248 437 A C 0.437 178.052 177.584 0.052 0.000 1.082 437 A CA 0.825 52.879 52.037 0.027 0.000 0.785 437 A CB 0.399 19.412 19.000 0.021 0.000 1.020 437 A HN 0.699 nan 8.150 nan 0.000 0.489 438 E N 0.529 120.788 120.200 0.098 0.000 2.366 438 E HA 0.305 4.653 4.350 -0.004 0.000 0.266 438 E C -0.725 175.988 176.600 0.188 0.000 1.051 438 E CA -0.146 56.330 56.400 0.126 0.000 0.884 438 E CB 0.590 30.400 29.700 0.184 0.000 1.006 438 E HN 0.546 nan 8.360 nan 0.000 0.417 439 T N 4.450 119.064 114.554 0.100 0.000 2.743 439 T HA 0.316 4.664 4.350 -0.004 0.000 0.292 439 T C -1.017 173.672 174.700 -0.019 0.000 0.972 439 T CA -0.331 61.795 62.100 0.044 0.000 0.967 439 T CB -0.031 68.816 68.868 -0.035 0.000 0.926 439 T HN 0.231 nan 8.240 nan 0.000 0.459 440 F N 3.049 122.861 119.950 -0.230 0.000 2.385 440 F HA 0.416 4.941 4.527 -0.004 0.000 0.360 440 F C -0.206 175.458 175.800 -0.227 0.000 1.122 440 F CA -1.322 56.569 58.000 -0.181 0.000 1.090 440 F CB 0.735 39.577 39.000 -0.263 0.000 1.150 440 F HN 0.523 nan 8.300 nan 0.000 0.472 441 Y N 3.474 123.852 120.300 0.130 0.000 2.383 441 Y HA 0.468 5.016 4.550 -0.004 0.000 0.344 441 Y C 0.240 176.228 175.900 0.146 0.000 0.986 441 Y CA -0.963 57.196 58.100 0.098 0.000 1.175 441 Y CB 0.818 39.299 38.460 0.035 0.000 1.152 441 Y HN 0.377 nan 8.280 nan 0.000 0.511 442 V N -0.004 120.047 119.914 0.229 0.000 2.713 442 V HA 0.792 4.910 4.120 -0.004 0.000 0.307 442 V C -0.731 175.447 176.094 0.140 0.000 1.052 442 V CA -0.486 61.940 62.300 0.210 0.000 0.967 442 V CB 2.053 33.980 31.823 0.174 0.000 1.019 442 V HN 0.646 nan 8.190 nan 0.000 0.459 443 D N 0.477 120.950 120.400 0.121 0.000 2.648 443 D HA 0.733 5.370 4.640 -0.004 0.000 0.244 443 D C -0.373 175.968 176.300 0.068 0.000 1.244 443 D CA 0.437 54.482 54.000 0.074 0.000 0.772 443 D CB 2.271 43.094 40.800 0.038 0.000 1.379 443 D HN 1.110 nan 8.370 nan 0.000 0.428 444 G N -0.580 108.252 108.800 0.054 0.000 2.658 444 G HA2 0.851 4.809 3.960 -0.004 0.000 0.292 444 G HA3 0.851 4.809 3.960 -0.004 0.000 0.292 444 G C -1.562 173.359 174.900 0.035 0.000 1.320 444 G CA -0.468 44.657 45.100 0.042 0.000 0.933 444 G HN 0.601 nan 8.290 nan 0.000 0.476 445 A N -0.938 121.898 122.820 0.027 0.000 2.488 445 A HA 0.904 5.222 4.320 -0.004 0.000 0.295 445 A C -0.455 177.138 177.584 0.015 0.000 1.045 445 A CA 0.117 52.170 52.037 0.027 0.000 0.703 445 A CB 1.366 20.385 19.000 0.032 0.000 1.271 445 A HN 2.163 nan 8.150 nan 0.000 0.400 446 A N 1.894 124.720 122.820 0.009 0.000 2.413 446 A HA 0.779 5.097 4.320 -0.004 0.000 0.307 446 A C -0.598 176.986 177.584 0.001 0.000 1.087 446 A CA -0.731 51.307 52.037 0.002 0.000 0.750 446 A CB 1.164 20.160 19.000 -0.007 0.000 1.296 446 A HN 0.846 nan 8.150 nan 0.000 0.423 447 N N 1.321 120.021 118.700 -0.000 0.000 2.420 447 N HA 0.133 4.871 4.740 -0.004 0.000 0.249 447 N C 0.914 176.422 175.510 -0.003 0.000 1.033 447 N CA -0.262 52.788 53.050 -0.001 0.000 0.944 447 N CB 0.815 39.302 38.487 -0.000 0.000 1.113 447 N HN 0.712 nan 8.380 nan 0.000 0.502 448 R N 2.081 122.579 120.500 -0.004 0.000 2.094 448 R HA -0.155 4.182 4.340 -0.004 0.000 0.239 448 R C 1.046 177.343 176.300 -0.005 0.000 1.137 448 R CA 1.668 57.765 56.100 -0.006 0.000 0.943 448 R CB 0.161 30.458 30.300 -0.005 0.000 0.850 448 R HN 0.659 nan 8.270 nan 0.000 0.433 449 E N -0.501 119.697 120.200 -0.003 0.000 2.028 449 E HA -0.123 4.224 4.350 -0.004 0.000 0.191 449 E C 2.022 178.621 176.600 -0.002 0.000 0.988 449 E CA 1.978 58.376 56.400 -0.003 0.000 0.799 449 E CB -0.502 29.196 29.700 -0.002 0.000 0.755 449 E HN 0.496 nan 8.360 nan 0.000 0.447 450 T N -1.088 113.465 114.554 -0.002 0.000 3.043 450 T HA 0.052 4.400 4.350 -0.004 0.000 0.263 450 T C 0.872 175.571 174.700 -0.002 0.000 1.094 450 T CA 0.332 62.431 62.100 -0.002 0.000 1.127 450 T CB 0.027 68.894 68.868 -0.001 0.000 0.905 450 T HN 0.066 nan 8.240 nan 0.000 0.490 451 K N 0.690 121.089 120.400 -0.003 0.000 3.274 451 K HA -0.133 4.185 4.320 -0.004 0.000 0.300 451 K C -0.427 176.171 176.600 -0.002 0.000 1.230 451 K CA 0.398 56.683 56.287 -0.004 0.000 0.884 451 K CB -2.418 30.079 32.500 -0.004 0.000 1.242 451 K HN 0.484 nan 8.250 nan 0.000 0.467 452 L N 0.585 121.807 121.223 -0.001 0.000 2.312 452 L HA 0.542 4.880 4.340 -0.004 0.000 0.281 452 L C 1.061 177.932 176.870 0.002 0.000 1.070 452 L CA -0.156 54.684 54.840 0.001 0.000 0.805 452 L CB 1.544 43.603 42.059 0.001 0.000 1.174 452 L HN 0.224 nan 8.230 nan 0.000 0.434 453 G N 2.150 110.952 108.800 0.004 0.000 2.788 453 G HA2 0.664 4.622 3.960 -0.004 0.000 0.293 453 G HA3 0.664 4.622 3.960 -0.004 0.000 0.293 453 G C -1.667 173.238 174.900 0.008 0.000 1.392 453 G CA -0.568 44.535 45.100 0.006 0.000 0.810 453 G HN 0.446 nan 8.290 nan 0.000 0.508 454 K N -1.105 119.302 120.400 0.011 0.000 2.482 454 K HA 0.759 5.076 4.320 -0.004 0.000 0.257 454 K C -0.859 175.754 176.600 0.021 0.000 0.969 454 K CA -0.650 55.645 56.287 0.012 0.000 0.842 454 K CB 2.724 35.227 32.500 0.004 0.000 1.359 454 K HN 0.803 nan 8.250 nan 0.000 0.441 455 A N 0.531 123.367 122.820 0.027 0.000 2.454 455 A HA 0.955 5.273 4.320 -0.004 0.000 0.302 455 A C -0.763 176.840 177.584 0.033 0.000 1.079 455 A CA -0.385 51.679 52.037 0.046 0.000 0.731 455 A CB 1.959 21.001 19.000 0.071 0.000 1.299 455 A HN 0.762 nan 8.150 nan 0.000 0.413 456 G N -0.924 107.909 108.800 0.055 0.000 2.430 456 G HA2 0.665 4.623 3.960 -0.004 0.000 0.300 456 G HA3 0.665 4.623 3.960 -0.004 0.000 0.300 456 G C -1.596 173.371 174.900 0.112 0.000 1.330 456 G CA 0.174 45.270 45.100 -0.008 0.000 0.813 456 G HN 2.066 nan 8.290 nan 0.000 0.487 457 Y N -2.460 117.894 120.300 0.091 0.000 2.609 457 Y HA 0.837 5.385 4.550 -0.004 0.000 0.336 457 Y C -1.439 174.490 175.900 0.049 0.000 1.129 457 Y CA -1.744 56.424 58.100 0.114 0.000 1.040 457 Y CB 1.413 40.010 38.460 0.228 0.000 1.310 457 Y HN 0.649 nan 8.280 nan 0.000 0.460 458 V N 2.244 122.353 119.914 0.325 0.000 2.735 458 V HA 0.752 4.869 4.120 -0.004 0.000 0.310 458 V C -0.342 175.850 176.094 0.165 0.000 1.061 458 V CA 0.044 62.450 62.300 0.176 0.000 0.913 458 V CB 2.265 34.125 31.823 0.062 0.000 1.005 458 V HN 1.165 nan 8.190 nan 0.000 0.428 459 T N 0.550 115.098 114.554 -0.010 0.000 2.940 459 T HA 0.327 4.675 4.350 -0.004 0.000 0.288 459 T C 0.792 175.477 174.700 -0.024 0.000 1.045 459 T CA -0.516 61.497 62.100 -0.145 0.000 1.018 459 T CB 1.454 69.973 68.868 -0.582 0.000 1.151 459 T HN 0.648 nan 8.240 nan 0.000 0.529 460 N N 0.295 119.009 118.700 0.024 0.000 2.521 460 N HA -0.036 4.701 4.740 -0.004 0.000 0.188 460 N C 0.840 176.344 175.510 -0.011 0.000 1.146 460 N CA 0.302 53.377 53.050 0.042 0.000 0.893 460 N CB -0.194 38.353 38.487 0.101 0.000 0.975 460 N HN 0.664 nan 8.380 nan 0.000 0.451 461 K N -0.462 119.909 120.400 -0.049 0.000 2.374 461 K HA 0.167 4.484 4.320 -0.004 0.000 0.196 461 K C 0.469 177.046 176.600 -0.038 0.000 1.023 461 K CA 0.358 56.621 56.287 -0.041 0.000 1.103 461 K CB 0.245 32.718 32.500 -0.046 0.000 0.848 461 K HN 0.312 nan 8.250 nan 0.000 0.528 462 G N 2.470 111.245 108.800 -0.042 0.000 2.148 462 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.254 462 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.254 462 G C 0.042 174.928 174.900 -0.025 0.000 0.981 462 G CA 0.198 45.279 45.100 -0.031 0.000 0.670 462 G HN 0.359 nan 8.290 nan 0.000 0.528 463 R N 0.441 120.919 120.500 -0.037 0.000 2.594 463 R HA 0.534 4.871 4.340 -0.004 0.000 0.272 463 R C 0.038 176.381 176.300 0.073 0.000 1.074 463 R CA 0.363 56.472 56.100 0.016 0.000 1.105 463 R CB 0.236 30.527 30.300 -0.015 0.000 1.008 463 R HN 0.482 nan 8.270 nan 0.000 0.472 464 Q N 1.988 121.822 119.800 0.056 0.000 2.472 464 Q HA 0.310 4.647 4.340 -0.004 0.000 0.281 464 Q C -1.714 174.033 176.000 -0.422 0.000 0.997 464 Q CA -0.965 54.733 55.803 -0.174 0.000 0.828 464 Q CB 2.740 31.400 28.738 -0.130 0.000 1.443 464 Q HN 0.484 nan 8.270 nan 0.000 0.390 465 K N 0.757 120.653 120.400 -0.839 0.000 2.525 465 K HA 0.657 4.974 4.320 -0.004 0.000 0.254 465 K C -1.916 174.449 176.600 -0.391 0.000 0.934 465 K CA -0.496 55.448 56.287 -0.573 0.000 0.802 465 K CB 2.167 34.284 32.500 -0.638 0.000 1.295 465 K HN 0.380 nan 8.250 nan 0.000 0.433 466 V N 3.737 123.534 119.914 -0.195 0.000 2.638 466 V HA 0.542 4.660 4.120 -0.004 0.000 0.306 466 V C -0.962 175.094 176.094 -0.063 0.000 1.052 466 V CA -0.849 61.386 62.300 -0.108 0.000 0.885 466 V CB 1.812 33.589 31.823 -0.076 0.000 0.999 466 V HN 0.550 nan 8.190 nan 0.000 0.424 467 V N 6.098 125.994 119.914 -0.030 0.000 2.656 467 V HA 0.565 4.683 4.120 -0.004 0.000 0.307 467 V C -2.434 173.663 176.094 0.005 0.000 1.051 467 V CA -1.883 60.414 62.300 -0.004 0.000 0.893 467 V CB 2.664 34.499 31.823 0.020 0.000 0.999 467 V HN 0.753 nan 8.190 nan 0.000 0.426 468 P HA 0.516 nan 4.420 nan 0.000 0.285 468 P C -1.397 175.910 177.300 0.012 0.000 1.259 468 P CA -0.290 62.814 63.100 0.006 0.000 0.794 468 P CB 1.527 33.229 31.700 0.003 0.000 0.940 469 L N 1.822 123.052 121.223 0.011 0.000 2.370 469 L HA 0.570 4.908 4.340 -0.004 0.000 0.266 469 L C 0.581 177.455 176.870 0.007 0.000 1.002 469 L CA -0.488 54.359 54.840 0.012 0.000 0.818 469 L CB 2.262 44.330 42.059 0.015 0.000 1.325 469 L HN 0.239 nan 8.230 nan 0.000 0.418 470 T N 1.683 116.240 114.554 0.006 0.000 2.823 470 T HA 0.275 4.623 4.350 -0.004 0.000 0.279 470 T C -0.035 174.666 174.700 0.001 0.000 0.998 470 T CA -0.246 61.856 62.100 0.003 0.000 0.994 470 T CB 0.579 69.449 68.868 0.004 0.000 0.960 470 T HN 0.759 nan 8.240 nan 0.000 0.448 471 N N 2.522 121.222 118.700 -0.001 0.000 2.663 471 N HA -0.185 4.553 4.740 -0.004 0.000 0.263 471 N C -0.878 174.629 175.510 -0.004 0.000 1.109 471 N CA 0.658 53.706 53.050 -0.002 0.000 0.701 471 N CB -0.427 38.059 38.487 -0.001 0.000 0.879 471 N HN 0.619 nan 8.380 nan 0.000 0.550 472 T N -0.189 114.361 114.554 -0.007 0.000 2.739 472 T HA 0.654 5.001 4.350 -0.004 0.000 0.303 472 T C -0.912 173.778 174.700 -0.017 0.000 1.389 472 T CA 0.375 62.468 62.100 -0.010 0.000 1.001 472 T CB 1.869 70.734 68.868 -0.005 0.000 1.436 472 T HN 0.436 nan 8.240 nan 0.000 0.500 473 T N -0.034 114.503 114.554 -0.029 0.000 2.865 473 T HA 0.447 4.795 4.350 -0.004 0.000 0.294 473 T C 0.779 175.447 174.700 -0.052 0.000 1.119 473 T CA -0.833 61.240 62.100 -0.045 0.000 1.007 473 T CB 1.271 70.097 68.868 -0.069 0.000 1.225 473 T HN 0.484 nan 8.240 nan 0.000 0.515 474 N N 0.098 118.763 118.700 -0.059 0.000 2.205 474 N HA -0.116 4.622 4.740 -0.004 0.000 0.186 474 N C 1.815 177.273 175.510 -0.087 0.000 1.015 474 N CA 1.340 54.358 53.050 -0.052 0.000 0.862 474 N CB -0.305 38.162 38.487 -0.035 0.000 0.986 474 N HN 0.575 nan 8.380 nan 0.000 0.429 475 Q N 0.294 119.982 119.800 -0.186 0.000 2.123 475 Q HA 0.081 4.418 4.340 -0.004 0.000 0.199 475 Q C 1.692 177.616 176.000 -0.128 0.000 0.966 475 Q CA 1.000 56.617 55.803 -0.311 0.000 0.845 475 Q CB 0.117 28.341 28.738 -0.856 0.000 0.907 475 Q HN 0.257 nan 8.270 nan 0.000 0.439 476 K N -0.375 119.973 120.400 -0.087 0.000 2.097 476 K HA -0.109 4.208 4.320 -0.004 0.000 0.205 476 K C 2.095 178.696 176.600 0.003 0.000 1.050 476 K CA 1.614 57.888 56.287 -0.021 0.000 0.938 476 K CB -0.046 32.441 32.500 -0.021 0.000 0.718 476 K HN 0.411 nan 8.250 nan 0.000 0.442 477 T N -1.019 113.533 114.554 -0.004 0.000 2.951 477 T HA -0.044 4.304 4.350 -0.004 0.000 0.268 477 T C 1.542 176.269 174.700 0.046 0.000 1.073 477 T CA 0.766 62.879 62.100 0.022 0.000 1.134 477 T CB 0.037 68.915 68.868 0.017 0.000 0.884 477 T HN 0.090 nan 8.240 nan 0.000 0.479 478 E N 0.726 120.951 120.200 0.041 0.000 2.122 478 E HA 0.079 4.427 4.350 -0.004 0.000 0.190 478 E C 2.170 178.826 176.600 0.094 0.000 0.977 478 E CA 0.378 56.821 56.400 0.071 0.000 0.820 478 E CB -0.173 29.571 29.700 0.073 0.000 0.770 478 E HN 0.348 nan 8.360 nan 0.000 0.462 479 L N 1.106 122.383 121.223 0.089 0.000 2.072 479 L HA -0.136 4.202 4.340 -0.004 0.000 0.205 479 L C 2.473 179.404 176.870 0.101 0.000 1.079 479 L CA 1.418 56.315 54.840 0.095 0.000 0.752 479 L CB -1.202 40.911 42.059 0.090 0.000 0.906 479 L HN 0.124 nan 8.230 nan 0.000 0.436 480 Q N -0.124 119.729 119.800 0.090 0.000 2.061 480 Q HA -0.168 4.169 4.340 -0.004 0.000 0.204 480 Q C 2.263 178.375 176.000 0.188 0.000 0.984 480 Q CA 2.236 58.117 55.803 0.131 0.000 0.846 480 Q CB -0.250 28.543 28.738 0.091 0.000 0.902 480 Q HN 0.447 nan 8.270 nan 0.000 0.421 481 A N 0.027 122.937 122.820 0.150 0.000 1.883 481 A HA -0.192 4.126 4.320 -0.004 0.000 0.217 481 A C 2.130 179.824 177.584 0.184 0.000 1.186 481 A CA 1.659 53.800 52.037 0.174 0.000 0.624 481 A CB -0.844 18.246 19.000 0.149 0.000 0.822 481 A HN 0.484 nan 8.150 nan 0.000 0.444 482 I N -2.056 118.598 120.570 0.141 0.000 2.163 482 I HA -0.287 3.880 4.170 -0.004 0.000 0.243 482 I C 2.471 178.642 176.117 0.090 0.000 1.085 482 I CA 1.858 63.213 61.300 0.091 0.000 1.347 482 I CB -0.447 37.594 38.000 0.069 0.000 1.044 482 I HN 0.533 nan 8.210 nan 0.000 0.408 483 Y N 1.248 121.548 120.300 0.001 0.000 2.207 483 Y HA -0.261 4.286 4.550 -0.004 0.000 0.287 483 Y C 2.209 178.110 175.900 0.003 0.000 1.156 483 Y CA 1.495 59.585 58.100 -0.016 0.000 1.182 483 Y CB -0.178 38.283 38.460 0.002 0.000 0.979 483 Y HN 0.001 nan 8.280 nan 0.000 0.521 484 L N 0.076 121.332 121.223 0.055 0.000 2.056 484 L HA -0.123 4.215 4.340 -0.004 0.000 0.207 484 L C 2.724 179.621 176.870 0.044 0.000 1.078 484 L CA 1.931 56.815 54.840 0.074 0.000 0.749 484 L CB -1.799 40.427 42.059 0.279 0.000 0.901 484 L HN 0.324 nan 8.230 nan 0.000 0.433 485 A N -0.912 121.901 122.820 -0.013 0.000 1.933 485 A HA -0.158 4.159 4.320 -0.004 0.000 0.218 485 A C 2.329 179.509 177.584 -0.673 0.000 1.175 485 A CA 1.549 53.312 52.037 -0.456 0.000 0.628 485 A CB -0.670 18.155 19.000 -0.292 0.000 0.814 485 A HN 0.393 nan 8.150 nan 0.000 0.444 486 L N -1.163 119.815 121.223 -0.407 0.000 2.072 486 L HA -0.213 4.125 4.340 -0.004 0.000 0.205 486 L C 2.866 179.522 176.870 -0.357 0.000 1.079 486 L CA 1.374 55.986 54.840 -0.380 0.000 0.752 486 L CB -0.628 41.285 42.059 -0.244 0.000 0.906 486 L HN 0.458 nan 8.230 nan 0.000 0.436 487 Q N 0.054 119.626 119.800 -0.380 0.000 2.077 487 Q HA -0.246 4.091 4.340 -0.004 0.000 0.206 487 Q C 0.895 176.772 176.000 -0.205 0.000 0.989 487 Q CA 1.847 57.452 55.803 -0.329 0.000 0.853 487 Q CB -0.034 28.479 28.738 -0.374 0.000 0.907 487 Q HN 0.460 nan 8.270 nan 0.000 0.418 488 D N -1.193 119.099 120.400 -0.179 0.000 2.342 488 D HA 0.025 4.662 4.640 -0.004 0.000 0.221 488 D C 1.183 177.428 176.300 -0.091 0.000 1.101 488 D CA 0.251 54.222 54.000 -0.049 0.000 0.837 488 D CB 0.349 41.250 40.800 0.168 0.000 0.938 488 D HN 0.171 nan 8.370 nan 0.000 0.508 489 S N -0.549 114.962 115.700 -0.315 0.000 2.297 489 S HA 0.499 4.967 4.470 -0.004 0.000 0.200 489 S C 1.223 175.753 174.600 -0.116 0.000 1.011 489 S CA 0.283 58.267 58.200 -0.360 0.000 0.938 489 S CB 0.077 62.832 63.200 -0.742 0.000 0.924 489 S HN 0.277 nan 8.310 nan 0.000 0.504 490 G N -0.403 108.321 108.800 -0.127 0.000 2.345 490 G HA2 0.258 4.215 3.960 -0.004 0.000 0.310 490 G HA3 0.258 4.215 3.960 -0.004 0.000 0.310 490 G C -0.216 174.638 174.900 -0.076 0.000 1.476 490 G CA -0.495 44.569 45.100 -0.060 0.000 0.978 490 G HN 0.344 nan 8.290 nan 0.000 0.656 491 L N -0.216 120.980 121.223 -0.046 0.000 2.313 491 L HA 0.200 4.538 4.340 -0.004 0.000 0.214 491 L C 1.178 178.024 176.870 -0.040 0.000 1.119 491 L CA 1.012 55.826 54.840 -0.044 0.000 0.809 491 L CB -0.132 41.911 42.059 -0.026 0.000 0.933 491 L HN 0.506 nan 8.230 nan 0.000 0.449 492 E N -0.359 119.821 120.200 -0.033 0.000 2.195 492 E HA 0.548 4.895 4.350 -0.004 0.000 0.271 492 E C -1.211 175.366 176.600 -0.037 0.000 0.923 492 E CA -0.364 56.021 56.400 -0.025 0.000 0.790 492 E CB 3.302 32.998 29.700 -0.007 0.000 1.155 492 E HN -0.209 nan 8.360 nan 0.000 0.402 493 V N 2.839 122.732 119.914 -0.036 0.000 2.924 493 V HA 0.275 4.393 4.120 -0.004 0.000 0.300 493 V C -1.874 174.232 176.094 0.020 0.000 1.227 493 V CA -0.800 61.468 62.300 -0.054 0.000 0.954 493 V CB 2.266 33.946 31.823 -0.239 0.000 1.055 493 V HN 0.630 nan 8.190 nan 0.000 0.429 494 N N 6.134 124.881 118.700 0.078 0.000 2.425 494 N HA 0.605 5.343 4.740 -0.004 0.000 0.268 494 N C -0.892 174.657 175.510 0.065 0.000 0.991 494 N CA -0.090 53.062 53.050 0.171 0.000 0.931 494 N CB 1.832 40.417 38.487 0.163 0.000 1.130 494 N HN 0.624 nan 8.380 nan 0.000 0.493 495 I N 1.371 121.937 120.570 -0.006 0.000 2.406 495 I HA 0.259 4.427 4.170 -0.004 0.000 0.290 495 I C -0.066 175.969 176.117 -0.136 0.000 0.999 495 I CA -1.154 60.101 61.300 -0.076 0.000 1.124 495 I CB 2.138 40.084 38.000 -0.089 0.000 1.289 495 I HN 0.074 nan 8.210 nan 0.000 0.441 496 V N 6.448 126.244 119.914 -0.196 0.000 2.347 496 V HA 0.572 4.690 4.120 -0.004 0.000 0.280 496 V C -0.032 176.034 176.094 -0.046 0.000 1.021 496 V CA 0.193 62.397 62.300 -0.160 0.000 0.847 496 V CB 1.402 33.103 31.823 -0.203 0.000 0.990 496 V HN 0.843 nan 8.190 nan 0.000 0.444 497 T N 3.560 118.108 114.554 -0.010 0.000 2.952 497 T HA 0.511 4.858 4.350 -0.004 0.000 0.286 497 T C 0.098 174.763 174.700 -0.059 0.000 1.024 497 T CA 0.061 62.184 62.100 0.038 0.000 1.029 497 T CB 1.619 70.571 68.868 0.139 0.000 1.094 497 T HN 0.847 nan 8.240 nan 0.000 0.515 498 D N -1.282 119.091 120.400 -0.045 0.000 2.402 498 D HA 0.123 4.761 4.640 -0.004 0.000 0.216 498 D C 0.394 176.888 176.300 0.324 0.000 1.128 498 D CA -0.383 53.523 54.000 -0.157 0.000 0.833 498 D CB 0.148 40.836 40.800 -0.187 0.000 0.971 498 D HN 0.361 nan 8.370 nan 0.000 0.503 499 S N 0.471 116.381 115.700 0.350 0.000 2.399 499 S HA 0.068 4.536 4.470 -0.004 0.000 0.301 499 S C 1.135 175.948 174.600 0.354 0.000 1.093 499 S CA -0.549 57.853 58.200 0.336 0.000 1.077 499 S CB 0.774 64.102 63.200 0.214 0.000 0.980 499 S HN 0.032 nan 8.310 nan 0.000 0.494 500 Q N 3.425 123.377 119.800 0.253 0.000 2.170 500 Q HA -0.151 4.186 4.340 -0.004 0.000 0.203 500 Q C 1.153 177.192 176.000 0.065 0.000 0.976 500 Q CA 1.621 57.407 55.803 -0.028 0.000 0.858 500 Q CB -0.352 28.303 28.738 -0.139 0.000 0.907 500 Q HN 0.986 nan 8.270 nan 0.000 0.433 501 Y N 0.692 121.004 120.300 0.019 0.000 2.133 501 Y HA -0.195 4.353 4.550 -0.004 0.000 0.287 501 Y C 2.215 178.127 175.900 0.021 0.000 1.134 501 Y CA 1.770 59.879 58.100 0.014 0.000 1.133 501 Y CB -0.294 38.184 38.460 0.030 0.000 0.987 501 Y HN 0.091 nan 8.280 nan 0.000 0.502 502 A N -0.297 122.702 122.820 0.298 0.000 1.929 502 A HA -0.133 4.184 4.320 -0.004 0.000 0.216 502 A C 2.149 179.785 177.584 0.086 0.000 1.176 502 A CA 1.424 53.571 52.037 0.183 0.000 0.628 502 A CB -1.153 17.957 19.000 0.184 0.000 0.816 502 A HN 0.541 nan 8.150 nan 0.000 0.444 503 L N 0.207 121.484 121.223 0.089 0.000 2.012 503 L HA -0.112 4.225 4.340 -0.004 0.000 0.210 503 L C 2.464 179.327 176.870 -0.012 0.000 1.073 503 L CA 2.320 57.184 54.840 0.040 0.000 0.748 503 L CB -0.926 41.147 42.059 0.022 0.000 0.891 503 L HN 0.334 nan 8.230 nan 0.000 0.431 504 G N -0.523 108.246 108.800 -0.051 0.000 2.446 504 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.217 504 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.217 504 G C 1.640 176.494 174.900 -0.076 0.000 1.168 504 G CA 1.226 46.273 45.100 -0.087 0.000 0.771 504 G HN 0.468 nan 8.290 nan 0.000 0.551 505 I N 0.369 120.885 120.570 -0.089 0.000 2.226 505 I HA -0.134 4.033 4.170 -0.004 0.000 0.245 505 I C 2.631 178.759 176.117 0.019 0.000 1.100 505 I CA 0.954 62.217 61.300 -0.061 0.000 1.374 505 I CB -0.111 37.851 38.000 -0.064 0.000 1.057 505 I HN 0.165 nan 8.210 nan 0.000 0.413 506 I N -0.144 120.452 120.570 0.043 0.000 2.333 506 I HA -0.225 3.943 4.170 -0.004 0.000 0.246 506 I C 2.338 178.541 176.117 0.143 0.000 1.106 506 I CA 1.009 62.378 61.300 0.115 0.000 1.411 506 I CB -0.307 37.732 38.000 0.064 0.000 1.082 506 I HN 0.235 nan 8.210 nan 0.000 0.420 507 Q N 0.783 120.617 119.800 0.056 0.000 2.364 507 Q HA -0.092 4.245 4.340 -0.004 0.000 0.207 507 Q C 2.238 178.232 176.000 -0.009 0.000 0.970 507 Q CA 1.213 57.030 55.803 0.022 0.000 0.888 507 Q CB -0.184 28.549 28.738 -0.008 0.000 0.951 507 Q HN 0.542 nan 8.270 nan 0.000 0.469 508 A N 0.742 123.557 122.820 -0.008 0.000 2.168 508 A HA -0.130 4.188 4.320 -0.004 0.000 0.215 508 A C 0.445 177.999 177.584 -0.050 0.000 1.152 508 A CA 0.186 52.203 52.037 -0.032 0.000 0.716 508 A CB -0.099 18.880 19.000 -0.036 0.000 0.794 508 A HN 0.403 nan 8.150 nan 0.000 0.465 509 Q N -0.581 119.194 119.800 -0.043 0.000 2.437 509 Q HA -0.132 4.205 4.340 -0.004 0.000 0.354 509 Q C -2.225 173.728 176.000 -0.079 0.000 1.402 509 Q CA 0.369 56.056 55.803 -0.193 0.000 1.020 509 Q CB -1.559 26.910 28.738 -0.448 0.000 1.220 509 Q HN 0.619 nan 8.270 nan 0.000 0.368 510 P HA 0.055 nan 4.420 nan 0.000 0.274 510 P C -0.301 177.033 177.300 0.056 0.000 1.231 510 P CA -0.116 63.003 63.100 0.031 0.000 0.790 510 P CB 0.866 32.591 31.700 0.041 0.000 0.951 511 D N -0.026 120.388 120.400 0.024 0.000 2.137 511 D HA 0.002 4.640 4.640 -0.004 0.000 0.202 511 D C 0.746 177.072 176.300 0.042 0.000 0.970 511 D CA 1.434 55.455 54.000 0.035 0.000 0.837 511 D CB 0.277 41.084 40.800 0.012 0.000 0.981 511 D HN 0.305 nan 8.370 nan 0.000 0.475 512 K N -0.556 119.860 120.400 0.027 0.000 2.512 512 K HA 0.520 4.838 4.320 -0.004 0.000 0.263 512 K C -1.631 174.977 176.600 0.014 0.000 0.966 512 K CA -0.672 55.628 56.287 0.021 0.000 0.851 512 K CB 2.349 34.856 32.500 0.012 0.000 1.395 512 K HN -0.044 nan 8.250 nan 0.000 0.440 513 S N 0.506 116.212 115.700 0.009 0.000 2.599 513 S HA 0.264 4.731 4.470 -0.004 0.000 0.287 513 S C 0.177 174.776 174.600 -0.001 0.000 1.105 513 S CA -0.521 57.680 58.200 0.003 0.000 0.899 513 S CB 1.610 64.812 63.200 0.003 0.000 1.100 513 S HN 0.657 nan 8.310 nan 0.000 0.482 514 E N 1.286 121.485 120.200 -0.002 0.000 2.208 514 E HA 0.006 4.354 4.350 -0.004 0.000 0.193 514 E C 0.649 177.246 176.600 -0.004 0.000 0.988 514 E CA 0.470 56.869 56.400 -0.002 0.000 0.828 514 E CB -0.122 29.579 29.700 0.001 0.000 0.763 514 E HN 0.491 nan 8.360 nan 0.000 0.478 515 S N 0.761 116.459 115.700 -0.003 0.000 2.465 515 S HA 0.047 4.515 4.470 -0.004 0.000 0.279 515 S C 1.046 175.629 174.600 -0.027 0.000 1.201 515 S CA -0.368 57.827 58.200 -0.009 0.000 1.053 515 S CB 1.437 64.640 63.200 0.004 0.000 0.953 515 S HN 0.155 nan 8.310 nan 0.000 0.488 516 E N 4.404 124.582 120.200 -0.038 0.000 2.085 516 E HA -0.154 4.194 4.350 -0.004 0.000 0.194 516 E C 1.732 178.268 176.600 -0.106 0.000 0.994 516 E CA 1.145 57.510 56.400 -0.058 0.000 0.801 516 E CB -0.158 29.509 29.700 -0.054 0.000 0.743 516 E HN 0.849 nan 8.360 nan 0.000 0.453 517 L N 0.560 121.709 121.223 -0.124 0.000 2.012 517 L HA -0.203 4.135 4.340 -0.004 0.000 0.210 517 L C 2.415 179.189 176.870 -0.161 0.000 1.073 517 L CA 1.510 56.231 54.840 -0.198 0.000 0.748 517 L CB -0.376 41.602 42.059 -0.135 0.000 0.891 517 L HN 0.182 nan 8.230 nan 0.000 0.431 518 V N 0.620 120.490 119.914 -0.074 0.000 2.252 518 V HA -0.341 3.776 4.120 -0.004 0.000 0.249 518 V C 2.305 178.373 176.094 -0.044 0.000 1.056 518 V CA 2.219 64.496 62.300 -0.039 0.000 1.022 518 V CB -0.905 30.914 31.823 -0.007 0.000 0.641 518 V HN 0.554 nan 8.190 nan 0.000 0.445 519 N N -0.019 118.655 118.700 -0.043 0.000 2.166 519 N HA -0.194 4.544 4.740 -0.004 0.000 0.186 519 N C 1.907 177.394 175.510 -0.037 0.000 1.019 519 N CA 1.395 54.428 53.050 -0.027 0.000 0.856 519 N CB -0.333 38.142 38.487 -0.020 0.000 0.993 519 N HN 0.634 nan 8.380 nan 0.000 0.426 520 Q N 0.418 120.164 119.800 -0.090 0.000 2.124 520 Q HA 0.009 4.347 4.340 -0.004 0.000 0.202 520 Q C 2.119 178.142 176.000 0.038 0.000 0.977 520 Q CA 0.804 56.559 55.803 -0.080 0.000 0.850 520 Q CB -0.040 28.475 28.738 -0.372 0.000 0.901 520 Q HN 0.404 nan 8.270 nan 0.000 0.429 521 I N 0.415 120.976 120.570 -0.015 0.000 2.315 521 I HA -0.269 3.898 4.170 -0.004 0.000 0.248 521 I C 2.124 178.203 176.117 -0.062 0.000 1.117 521 I CA 0.967 62.297 61.300 0.049 0.000 1.404 521 I CB -0.144 37.862 38.000 0.009 0.000 1.071 521 I HN 0.204 nan 8.210 nan 0.000 0.419 522 I N 0.760 121.286 120.570 -0.073 0.000 2.113 522 I HA -0.338 3.829 4.170 -0.004 0.000 0.238 522 I C 2.719 178.785 176.117 -0.086 0.000 1.070 522 I CA 1.773 63.008 61.300 -0.108 0.000 1.332 522 I CB -0.614 37.397 38.000 0.017 0.000 1.044 522 I HN 0.340 nan 8.210 nan 0.000 0.402 523 E N 1.057 121.246 120.200 -0.018 0.000 2.086 523 E HA -0.350 3.997 4.350 -0.004 0.000 0.205 523 E C 2.074 178.664 176.600 -0.017 0.000 1.027 523 E CA 1.740 58.142 56.400 0.003 0.000 0.830 523 E CB -0.325 29.392 29.700 0.028 0.000 0.751 523 E HN 0.459 nan 8.360 nan 0.000 0.456 524 Q N 0.518 120.314 119.800 -0.008 0.000 2.077 524 Q HA -0.142 4.196 4.340 -0.004 0.000 0.206 524 Q C 2.584 178.516 176.000 -0.114 0.000 0.989 524 Q CA 1.472 57.246 55.803 -0.048 0.000 0.853 524 Q CB -0.458 28.264 28.738 -0.027 0.000 0.907 524 Q HN 0.473 nan 8.270 nan 0.000 0.418 525 L N -0.233 120.869 121.223 -0.202 0.000 2.093 525 L HA -0.138 4.200 4.340 -0.004 0.000 0.208 525 L C 2.374 179.144 176.870 -0.166 0.000 1.085 525 L CA 0.655 55.305 54.840 -0.317 0.000 0.755 525 L CB -0.297 41.280 42.059 -0.803 0.000 0.904 525 L HN 0.166 nan 8.230 nan 0.000 0.435 526 I N -0.433 120.085 120.570 -0.087 0.000 2.353 526 I HA -0.256 3.911 4.170 -0.004 0.000 0.248 526 I C 2.289 178.414 176.117 0.013 0.000 1.119 526 I CA 1.253 62.574 61.300 0.035 0.000 1.417 526 I CB -0.099 37.937 38.000 0.060 0.000 1.078 526 I HN 0.152 nan 8.210 nan 0.000 0.421 527 K N 0.442 120.832 120.400 -0.016 0.000 2.365 527 K HA -0.032 4.285 4.320 -0.004 0.000 0.199 527 K C 0.443 177.027 176.600 -0.026 0.000 1.045 527 K CA 0.458 56.735 56.287 -0.017 0.000 0.962 527 K CB 0.180 32.665 32.500 -0.025 0.000 0.759 527 K HN 0.058 nan 8.250 nan 0.000 0.469 528 K N 1.113 121.489 120.400 -0.039 0.000 2.202 528 K HA 0.030 4.347 4.320 -0.004 0.000 0.264 528 K C 0.807 177.401 176.600 -0.010 0.000 1.010 528 K CA 0.357 56.620 56.287 -0.041 0.000 0.940 528 K CB 0.914 33.376 32.500 -0.064 0.000 0.983 528 K HN 0.115 nan 8.250 nan 0.000 0.475 529 E N 1.482 121.676 120.200 -0.010 0.000 2.042 529 E HA -0.037 4.311 4.350 -0.004 0.000 0.189 529 E C -0.178 176.431 176.600 0.015 0.000 0.974 529 E CA 1.028 57.431 56.400 0.004 0.000 0.806 529 E CB 0.289 29.988 29.700 -0.001 0.000 0.769 529 E HN 0.297 nan 8.360 nan 0.000 0.451 530 K N 0.987 121.392 120.400 0.009 0.000 2.541 530 K HA 0.359 4.676 4.320 -0.004 0.000 0.250 530 K C -1.659 174.955 176.600 0.024 0.000 0.950 530 K CA -0.376 55.926 56.287 0.025 0.000 0.805 530 K CB 3.142 35.655 32.500 0.023 0.000 1.166 530 K HN -0.091 nan 8.250 nan 0.000 0.430 531 V N 4.524 124.467 119.914 0.048 0.000 2.487 531 V HA 0.472 4.589 4.120 -0.004 0.000 0.298 531 V C -1.754 174.417 176.094 0.128 0.000 1.028 531 V CA -0.520 61.809 62.300 0.047 0.000 0.860 531 V CB 1.064 32.872 31.823 -0.026 0.000 0.991 531 V HN 0.744 nan 8.190 nan 0.000 0.427 532 Y N 6.955 127.245 120.300 -0.016 0.000 2.331 532 Y HA 0.755 5.303 4.550 -0.004 0.000 0.338 532 Y C -1.050 174.845 175.900 -0.008 0.000 0.992 532 Y CA -0.953 57.146 58.100 -0.002 0.000 1.121 532 Y CB 1.872 40.329 38.460 -0.004 0.000 1.184 532 Y HN 0.785 nan 8.280 nan 0.000 0.469 533 L N 6.719 127.661 121.223 -0.468 0.000 2.325 533 L HA 0.892 5.230 4.340 -0.004 0.000 0.281 533 L C -1.105 175.380 176.870 -0.641 0.000 1.004 533 L CA -0.368 54.203 54.840 -0.449 0.000 0.823 533 L CB 1.014 42.969 42.059 -0.173 0.000 1.236 533 L HN 0.783 nan 8.230 nan 0.000 0.415 534 A N 4.296 126.793 122.820 -0.538 0.000 2.356 534 A HA 0.702 5.020 4.320 -0.004 0.000 0.323 534 A C -1.871 175.718 177.584 0.009 0.000 1.119 534 A CA -0.577 51.285 52.037 -0.292 0.000 0.790 534 A CB 0.833 19.715 19.000 -0.197 0.000 1.273 534 A HN 0.843 nan 8.150 nan 0.000 0.452 535 W N 1.728 122.982 121.300 -0.076 0.000 2.606 535 W HA 0.632 5.292 4.660 -0.001 0.000 0.332 535 W C -1.443 175.086 176.519 0.016 0.000 1.052 535 W CA -0.602 56.731 57.345 -0.020 0.000 1.223 535 W CB 1.566 31.019 29.460 -0.011 0.000 1.383 535 W HN 0.616 nan 8.180 nan 0.000 0.524 536 V N 7.488 126.794 119.914 -1.014 0.000 2.925 536 V HA 0.565 4.683 4.120 -0.004 0.000 0.311 536 V C -2.081 173.013 176.094 -1.667 0.000 1.104 536 V CA -2.553 59.160 62.300 -0.979 0.000 0.954 536 V CB 2.901 34.496 31.823 -0.380 0.000 1.022 536 V HN 0.468 nan 8.190 nan 0.000 0.427 537 P HA 0.287 nan 4.420 nan 0.000 0.279 537 P C -0.651 176.440 177.300 -0.348 0.000 1.239 537 P CA -0.108 62.559 63.100 -0.723 0.000 0.789 537 P CB 1.231 32.808 31.700 -0.205 0.000 0.933 538 A N 3.742 126.454 122.820 -0.179 0.000 2.540 538 A HA 0.049 4.367 4.320 -0.004 0.000 0.239 538 A C 0.653 178.210 177.584 -0.045 0.000 1.061 538 A CA 0.225 52.170 52.037 -0.153 0.000 0.758 538 A CB -0.994 17.989 19.000 -0.027 0.000 0.991 538 A HN 0.809 nan 8.150 nan 0.000 0.502 539 H N 0.920 119.964 119.070 -0.043 0.000 2.826 539 H HA -0.091 4.463 4.556 -0.005 0.000 0.306 539 H C -0.167 175.144 175.328 -0.028 0.000 1.235 539 H CA 1.141 57.172 56.048 -0.028 0.000 1.150 539 H CB -0.978 28.779 29.762 -0.010 0.000 1.409 539 H HN 0.737 nan 8.280 nan 0.000 0.420 540 K N -0.206 120.196 120.400 0.004 0.000 2.592 540 K HA 0.260 4.578 4.320 -0.004 0.000 0.203 540 K C 1.381 177.966 176.600 -0.025 0.000 1.070 540 K CA 0.446 56.731 56.287 -0.002 0.000 1.062 540 K CB 1.117 33.604 32.500 -0.021 0.000 0.814 540 K HN 0.548 nan 8.250 nan 0.000 0.502 541 G N 1.851 110.629 108.800 -0.037 0.000 2.136 541 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.242 541 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.242 541 G C -0.030 174.831 174.900 -0.064 0.000 0.989 541 G CA -0.273 44.801 45.100 -0.044 0.000 0.682 541 G HN 0.230 nan 8.290 nan 0.000 0.522 542 I N 1.924 122.443 120.570 -0.085 0.000 2.421 542 I HA 0.407 4.574 4.170 -0.004 0.000 0.291 542 I C 1.938 177.965 176.117 -0.150 0.000 1.089 542 I CA 0.954 62.201 61.300 -0.089 0.000 1.354 542 I CB 0.926 38.884 38.000 -0.069 0.000 1.413 542 I HN 0.108 nan 8.210 nan 0.000 0.513 543 G N 4.704 113.402 108.800 -0.170 0.000 2.476 543 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.218 543 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.218 543 G C 1.558 176.248 174.900 -0.350 0.000 1.164 543 G CA 0.939 45.913 45.100 -0.210 0.000 0.768 543 G HN 0.775 nan 8.290 nan 0.000 0.560 544 G N 0.709 109.101 108.800 -0.680 0.000 2.403 544 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.216 544 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.216 544 G C 1.622 176.170 174.900 -0.586 0.000 1.154 544 G CA 1.130 45.537 45.100 -1.155 0.000 0.784 544 G HN 0.569 nan 8.290 nan 0.000 0.538 545 N N 0.437 118.951 118.700 -0.309 0.000 2.084 545 N HA -0.124 4.614 4.740 -0.004 0.000 0.190 545 N C 2.043 177.469 175.510 -0.140 0.000 1.030 545 N CA 1.739 54.745 53.050 -0.074 0.000 0.849 545 N CB -0.220 38.229 38.487 -0.063 0.000 1.012 545 N HN 0.216 nan 8.380 nan 0.000 0.423 546 E N 0.430 120.527 120.200 -0.171 0.000 2.077 546 E HA -0.162 4.186 4.350 -0.004 0.000 0.193 546 E C 1.940 178.474 176.600 -0.110 0.000 0.989 546 E CA 0.995 57.309 56.400 -0.143 0.000 0.800 546 E CB -0.276 29.353 29.700 -0.119 0.000 0.746 546 E HN 0.455 nan 8.360 nan 0.000 0.452 547 Q N -0.409 119.312 119.800 -0.132 0.000 2.030 547 Q HA -0.168 4.170 4.340 -0.004 0.000 0.204 547 Q C 2.222 178.182 176.000 -0.066 0.000 0.986 547 Q CA 1.868 57.610 55.803 -0.101 0.000 0.843 547 Q CB -0.246 28.411 28.738 -0.135 0.000 0.904 547 Q HN 0.299 nan 8.270 nan 0.000 0.420 548 V N 0.642 120.525 119.914 -0.052 0.000 2.548 548 V HA -0.212 3.905 4.120 -0.004 0.000 0.249 548 V C 1.653 177.738 176.094 -0.016 0.000 1.055 548 V CA 2.385 64.680 62.300 -0.008 0.000 1.065 548 V CB -0.338 31.522 31.823 0.062 0.000 0.681 548 V HN 0.499 nan 8.190 nan 0.000 0.462 549 D N -0.003 120.371 120.400 -0.044 0.000 2.092 549 D HA -0.257 4.380 4.640 -0.004 0.000 0.193 549 D C 2.130 178.429 176.300 -0.002 0.000 0.994 549 D CA 1.935 55.911 54.000 -0.041 0.000 0.828 549 D CB -0.183 40.538 40.800 -0.133 0.000 0.963 549 D HN 0.444 nan 8.370 nan 0.000 0.450 550 K N -0.341 120.055 120.400 -0.008 0.000 2.059 550 K HA -0.169 4.148 4.320 -0.004 0.000 0.212 550 K C 2.234 178.832 176.600 -0.004 0.000 1.050 550 K CA 1.512 57.799 56.287 0.001 0.000 0.927 550 K CB -0.258 32.236 32.500 -0.011 0.000 0.714 550 K HN 0.262 nan 8.250 nan 0.000 0.447 551 L N -0.190 121.025 121.223 -0.015 0.000 2.072 551 L HA -0.136 4.202 4.340 -0.004 0.000 0.205 551 L C 2.307 179.169 176.870 -0.013 0.000 1.079 551 L CA 0.733 55.561 54.840 -0.020 0.000 0.752 551 L CB -0.351 41.687 42.059 -0.034 0.000 0.906 551 L HN 0.026 nan 8.230 nan 0.000 0.436 552 V N -0.472 119.439 119.914 -0.005 0.000 2.871 552 V HA -0.158 3.959 4.120 -0.004 0.000 0.256 552 V C 2.552 178.653 176.094 0.011 0.000 1.082 552 V CA 1.746 64.047 62.300 0.002 0.000 1.105 552 V CB 0.287 32.117 31.823 0.012 0.000 0.713 552 V HN 0.598 nan 8.190 nan 0.000 0.473 553 S N 0.250 115.960 115.700 0.017 0.000 2.486 553 S HA 0.249 4.716 4.470 -0.004 0.000 0.220 553 S C 1.287 175.896 174.600 0.015 0.000 1.011 553 S CA 0.470 58.685 58.200 0.025 0.000 0.921 553 S CB -0.195 63.035 63.200 0.049 0.000 0.785 553 S HN 0.589 nan 8.310 nan 0.000 0.517 554 A N 1.338 124.164 122.820 0.009 0.000 2.581 554 A HA 0.389 4.707 4.320 -0.004 0.000 0.257 554 A C 1.560 179.145 177.584 0.001 0.000 1.022 554 A CA 0.670 52.708 52.037 0.002 0.000 0.812 554 A CB -1.582 17.416 19.000 -0.004 0.000 0.918 554 A HN 1.828 nan 8.150 nan 0.000 0.516 555 G N 1.607 110.408 108.800 0.001 0.000 2.155 555 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.257 555 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.257 555 G C 0.512 175.412 174.900 0.001 0.000 0.983 555 G CA 0.533 45.633 45.100 -0.000 0.000 0.676 555 G HN 0.786 nan 8.290 nan 0.000 0.528 556 I N -1.174 119.398 120.570 0.004 0.000 3.739 556 I HA 0.262 4.429 4.170 -0.004 0.000 0.272 556 I C 1.785 177.906 176.117 0.006 0.000 1.167 556 I CA 0.551 61.854 61.300 0.005 0.000 1.386 556 I CB -0.606 37.399 38.000 0.008 0.000 1.490 556 I HN 0.117 nan 8.210 nan 0.000 0.452 557 R N 0.000 120.505 120.500 0.008 0.000 2.786 557 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 557 R CA 0.000 56.103 56.100 0.005 0.000 0.921 557 R CB 0.000 30.305 30.300 0.009 0.000 0.687 557 R HN 0.000 nan 8.270 nan 0.000 0.535