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 3hyf_1_A DATA FIRST_RESID 79 DATA SEQUENCE TQWIHNWKKR GWXXXXXXPV KNVDXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXMYQ DATA SEQUENCE LEKEPIVGAE TFYVDGAANR ETKLGKAGYV TNRGRQKVVT LTDTTNQKTE DATA SEQUENCE LQAIYLALQD SGLEVNIVTD SQYALGIIXX XXXXXXXXLV NQIIEQLIKK DATA SEQUENCE EKVYLAWVPA HKGIGGNEQV DKLVSAGIRK VL 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 79 T HA 0.000 nan 4.350 nan 0.000 0.228 79 T C 0.000 174.790 174.700 0.150 0.000 1.109 79 T CA 0.000 62.156 62.100 0.093 0.000 1.349 79 T CB 0.000 68.882 68.868 0.024 0.000 0.612 80 Q N 0.393 120.262 119.800 0.115 0.000 2.291 80 Q HA 0.026 4.365 4.340 -0.002 0.000 0.206 80 Q C 1.540 177.657 176.000 0.195 0.000 0.976 80 Q CA 1.793 57.667 55.803 0.117 0.000 0.875 80 Q CB -0.264 28.509 28.738 0.058 0.000 0.927 80 Q HN 0.740 nan 8.270 nan 0.000 0.450 81 W N -0.521 120.830 121.300 0.085 0.000 2.480 81 W HA 0.087 4.747 4.660 -0.000 0.000 0.299 81 W C 1.580 178.224 176.519 0.209 0.000 1.187 81 W CA 0.875 58.285 57.345 0.109 0.000 1.347 81 W CB 0.068 29.554 29.460 0.043 0.000 1.121 81 W HN 0.086 nan 8.180 nan 0.000 0.533 82 I N -0.486 120.449 120.570 0.608 0.000 2.493 82 I HA -0.301 3.869 4.170 -0.002 0.000 0.254 82 I C 2.165 178.531 176.117 0.415 0.000 1.160 82 I CA 1.638 63.290 61.300 0.586 0.000 1.445 82 I CB -0.622 37.608 38.000 0.384 0.000 1.086 82 I HN 0.094 nan 8.210 nan 0.000 0.433 83 H N 0.989 120.190 119.070 0.218 0.000 2.372 83 H HA -0.131 4.424 4.556 -0.002 0.000 0.301 83 H C 2.133 177.527 175.328 0.110 0.000 1.065 83 H CA 1.710 57.833 56.048 0.125 0.000 1.364 83 H CB 0.017 29.822 29.762 0.072 0.000 1.406 83 H HN 0.197 nan 8.280 nan 0.000 0.521 84 N N 0.261 119.068 118.700 0.178 0.000 2.025 84 N HA -0.241 4.498 4.740 -0.002 0.000 0.194 84 N C 1.881 177.424 175.510 0.055 0.000 1.044 84 N CA 1.844 54.916 53.050 0.037 0.000 0.851 84 N CB -1.045 37.374 38.487 -0.113 0.000 1.036 84 N HN 0.533 nan 8.380 nan 0.000 0.422 85 W N 2.062 123.301 121.300 -0.101 0.000 2.290 85 W HA -0.209 4.450 4.660 -0.002 0.000 0.318 85 W C 2.331 178.860 176.519 0.017 0.000 1.248 85 W CA 2.409 59.764 57.345 0.016 0.000 1.263 85 W CB -0.883 28.729 29.460 0.253 0.000 1.147 85 W HN 0.279 nan 8.180 nan 0.000 0.494 86 K N 0.043 120.450 120.400 0.011 0.000 2.148 86 K HA -0.157 4.163 4.320 -0.002 0.000 0.204 86 K C 1.897 178.397 176.600 -0.166 0.000 1.050 86 K CA 1.684 57.859 56.287 -0.187 0.000 0.942 86 K CB -0.158 32.217 32.500 -0.207 0.000 0.724 86 K HN 0.114 nan 8.250 nan 0.000 0.446 87 K N -1.183 119.111 120.400 -0.176 0.000 2.435 87 K HA 0.157 4.476 4.320 -0.002 0.000 0.199 87 K C 1.621 178.180 176.600 -0.069 0.000 1.153 87 K CA -0.112 56.085 56.287 -0.149 0.000 0.974 87 K CB 0.802 33.164 32.500 -0.230 0.000 0.997 87 K HN -0.013 nan 8.250 nan 0.000 0.547 88 R N -0.010 120.467 120.500 -0.039 0.000 2.470 88 R HA 0.171 4.510 4.340 -0.002 0.000 0.210 88 R C 0.411 176.706 176.300 -0.008 0.000 0.873 88 R CA 0.737 56.820 56.100 -0.028 0.000 1.015 88 R CB 1.071 31.348 30.300 -0.038 0.000 1.348 88 R HN 0.232 nan 8.270 nan 0.000 0.650 89 G N 2.612 111.452 108.800 0.067 0.000 2.716 89 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.686 89 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.686 89 G C -0.134 174.778 174.900 0.021 0.000 1.337 89 G CA -0.193 45.000 45.100 0.155 0.000 0.829 89 G HN 0.258 nan 8.290 nan 0.000 0.599 98 V N -0.301 119.665 119.914 0.086 0.000 3.013 98 V HA 0.121 4.240 4.120 -0.002 0.000 0.238 98 V C 0.823 176.959 176.094 0.071 0.000 1.161 98 V CA 0.829 63.170 62.300 0.069 0.000 1.170 98 V CB -0.122 31.733 31.823 0.053 0.000 0.917 98 V HN 0.427 nan 8.190 nan 0.000 0.478 99 K N 1.827 122.281 120.400 0.090 0.000 2.174 99 K HA 0.260 4.579 4.320 -0.002 0.000 0.275 99 K C -0.105 176.563 176.600 0.114 0.000 1.015 99 K CA -0.196 56.143 56.287 0.086 0.000 0.933 99 K CB 0.436 32.985 32.500 0.081 0.000 1.025 99 K HN 0.272 nan 8.250 nan 0.000 0.463 100 N N 0.477 119.225 118.700 0.081 0.000 2.754 100 N HA -0.162 4.577 4.740 -0.002 0.000 0.248 100 N C 0.907 176.458 175.510 0.068 0.000 1.093 100 N CA 0.963 54.061 53.050 0.079 0.000 0.699 100 N CB -1.960 36.611 38.487 0.140 0.000 1.016 100 N HN 0.548 nan 8.380 nan 0.000 0.552 101 V N -2.829 117.122 119.914 0.062 0.000 2.307 101 V HA -0.120 3.999 4.120 -0.002 0.000 0.245 101 V C 1.288 177.402 176.094 0.033 0.000 1.045 101 V CA 1.385 63.726 62.300 0.069 0.000 1.024 101 V CB -0.148 31.719 31.823 0.073 0.000 0.651 101 V HN 0.089 nan 8.190 nan 0.000 0.449 427 Y N 1.282 121.609 120.300 0.045 0.000 2.471 427 Y HA 0.442 4.991 4.550 -0.002 0.000 0.249 427 Y C -0.089 175.686 175.900 -0.208 0.000 1.116 427 Y CA -0.229 57.770 58.100 -0.168 0.000 1.240 427 Y CB 0.464 38.673 38.460 -0.418 0.000 1.251 427 Y HN 0.573 nan 8.280 nan 0.000 0.527 428 Q N 0.949 120.455 119.800 -0.489 0.000 2.379 428 Q HA 0.509 4.848 4.340 -0.002 0.000 0.278 428 Q C -1.494 174.410 176.000 -0.161 0.000 1.068 428 Q CA -1.026 54.610 55.803 -0.278 0.000 0.816 428 Q CB 2.414 30.934 28.738 -0.363 0.000 1.387 428 Q HN 0.273 nan 8.270 nan 0.000 0.413 429 L N 1.673 122.866 121.223 -0.050 0.000 2.439 429 L HA 0.203 4.542 4.340 -0.002 0.000 0.269 429 L C 0.553 177.422 176.870 -0.003 0.000 1.179 429 L CA -0.594 54.237 54.840 -0.015 0.000 0.828 429 L CB 0.449 42.512 42.059 0.006 0.000 1.106 429 L HN 0.594 nan 8.230 nan 0.000 0.467 430 E N 2.222 122.452 120.200 0.051 0.000 2.392 430 E HA -0.001 4.348 4.350 -0.002 0.000 0.264 430 E C 0.452 177.158 176.600 0.178 0.000 1.024 430 E CA -0.090 56.366 56.400 0.095 0.000 0.903 430 E CB 0.723 30.502 29.700 0.131 0.000 0.963 430 E HN 0.348 nan 8.360 nan 0.000 0.432 431 K N 1.271 121.738 120.400 0.111 0.000 2.296 431 K HA 0.034 4.353 4.320 -0.002 0.000 0.200 431 K C 0.278 176.978 176.600 0.167 0.000 1.048 431 K CA 0.792 57.157 56.287 0.130 0.000 0.966 431 K CB 0.388 32.923 32.500 0.059 0.000 0.754 431 K HN 0.394 nan 8.250 nan 0.000 0.466 432 E N -0.150 120.064 120.200 0.024 0.000 2.393 432 E HA 0.367 4.716 4.350 -0.002 0.000 0.273 432 E C -2.744 173.419 176.600 -0.728 0.000 0.918 432 E CA -2.694 53.544 56.400 -0.269 0.000 0.773 432 E CB 1.318 30.922 29.700 -0.159 0.000 1.275 432 E HN -0.239 nan 8.360 nan 0.000 0.451 433 P HA 0.086 nan 4.420 nan 0.000 0.265 433 P C -0.239 176.834 177.300 -0.379 0.000 1.187 433 P CA 0.303 62.839 63.100 -0.940 0.000 0.766 433 P CB 0.315 31.666 31.700 -0.583 0.000 0.820 434 I N 2.562 123.005 120.570 -0.212 0.000 2.337 434 I HA 0.071 4.240 4.170 -0.002 0.000 0.291 434 I C 0.233 176.304 176.117 -0.077 0.000 1.046 434 I CA -0.639 60.601 61.300 -0.100 0.000 1.324 434 I CB 0.632 38.610 38.000 -0.037 0.000 1.409 434 I HN 0.021 nan 8.210 nan 0.000 0.494 435 V N 6.673 126.545 119.914 -0.070 0.000 2.585 435 V HA 0.213 4.332 4.120 -0.002 0.000 0.296 435 V C 1.279 177.354 176.094 -0.032 0.000 1.035 435 V CA 1.048 63.318 62.300 -0.051 0.000 1.084 435 V CB 0.503 32.299 31.823 -0.046 0.000 0.953 435 V HN 1.149 nan 8.190 nan 0.000 0.483 436 G N 3.728 112.514 108.800 -0.023 0.000 2.179 436 G HA2 -0.106 3.854 3.960 -0.002 0.000 0.260 436 G HA3 -0.106 3.854 3.960 -0.002 0.000 0.260 436 G C 0.295 175.192 174.900 -0.006 0.000 0.977 436 G CA 0.172 45.264 45.100 -0.014 0.000 0.641 436 G HN 1.476 nan 8.290 nan 0.000 0.533 437 A N -0.136 122.681 122.820 -0.005 0.000 2.312 437 A HA 0.749 5.068 4.320 -0.002 0.000 0.328 437 A C 0.319 177.919 177.584 0.026 0.000 1.158 437 A CA 0.286 52.330 52.037 0.011 0.000 0.821 437 A CB 0.778 19.785 19.000 0.011 0.000 1.170 437 A HN 0.623 nan 8.150 nan 0.000 0.490 438 E N 0.680 120.912 120.200 0.054 0.000 2.413 438 E HA 0.208 4.557 4.350 -0.002 0.000 0.263 438 E C -0.656 176.006 176.600 0.104 0.000 1.015 438 E CA 0.350 56.785 56.400 0.058 0.000 0.916 438 E CB 0.417 30.178 29.700 0.102 0.000 0.947 438 E HN 0.525 nan 8.360 nan 0.000 0.440 439 T N 4.950 119.512 114.554 0.013 0.000 2.758 439 T HA 0.334 4.683 4.350 -0.002 0.000 0.285 439 T C -0.978 173.654 174.700 -0.114 0.000 0.981 439 T CA -0.410 61.680 62.100 -0.017 0.000 0.965 439 T CB 0.107 68.918 68.868 -0.095 0.000 0.927 439 T HN 0.230 nan 8.240 nan 0.000 0.448 440 F N 2.845 122.636 119.950 -0.265 0.000 2.404 440 F HA 0.436 4.962 4.527 -0.001 0.000 0.354 440 F C -0.179 175.451 175.800 -0.283 0.000 1.122 440 F CA -1.303 56.566 58.000 -0.218 0.000 1.080 440 F CB 0.701 39.544 39.000 -0.262 0.000 1.131 440 F HN 0.512 nan 8.300 nan 0.000 0.471 441 Y N 3.123 123.498 120.300 0.124 0.000 2.367 441 Y HA 0.506 5.056 4.550 -0.002 0.000 0.342 441 Y C 0.187 176.173 175.900 0.145 0.000 0.979 441 Y CA -1.040 57.116 58.100 0.094 0.000 1.161 441 Y CB 0.974 39.453 38.460 0.032 0.000 1.155 441 Y HN 0.394 nan 8.280 nan 0.000 0.503 442 V N -0.156 119.890 119.914 0.221 0.000 2.850 442 V HA 0.852 4.971 4.120 -0.002 0.000 0.315 442 V C -0.817 175.364 176.094 0.144 0.000 1.064 442 V CA -0.504 61.921 62.300 0.208 0.000 0.979 442 V CB 2.117 34.044 31.823 0.173 0.000 1.039 442 V HN 0.667 nan 8.190 nan 0.000 0.452 443 D N 0.024 120.501 120.400 0.127 0.000 2.710 443 D HA 0.732 5.371 4.640 -0.002 0.000 0.276 443 D C -0.528 175.822 176.300 0.085 0.000 1.267 443 D CA 0.528 54.581 54.000 0.090 0.000 0.772 443 D CB 2.055 42.889 40.800 0.056 0.000 1.299 443 D HN 1.176 nan 8.370 nan 0.000 0.421 444 G N -0.732 108.114 108.800 0.077 0.000 2.660 444 G HA2 0.841 4.800 3.960 -0.002 0.000 0.294 444 G HA3 0.841 4.800 3.960 -0.002 0.000 0.294 444 G C -1.654 173.283 174.900 0.061 0.000 1.369 444 G CA -0.225 44.916 45.100 0.068 0.000 0.912 444 G HN 0.609 nan 8.290 nan 0.000 0.479 445 A N -0.757 122.092 122.820 0.049 0.000 2.515 445 A HA 1.009 5.328 4.320 -0.002 0.000 0.298 445 A C -0.499 177.105 177.584 0.032 0.000 1.059 445 A CA -0.045 52.019 52.037 0.045 0.000 0.698 445 A CB 1.752 20.779 19.000 0.045 0.000 1.289 445 A HN 2.327 nan 8.150 nan 0.000 0.404 446 A N 1.616 124.453 122.820 0.027 0.000 2.486 446 A HA 0.714 5.033 4.320 -0.002 0.000 0.300 446 A C -0.848 176.744 177.584 0.013 0.000 1.048 446 A CA -0.671 51.377 52.037 0.017 0.000 0.696 446 A CB 1.200 20.207 19.000 0.012 0.000 1.278 446 A HN 0.831 nan 8.150 nan 0.000 0.405 447 N N 1.441 120.146 118.700 0.009 0.000 2.444 447 N HA 0.099 4.838 4.740 -0.002 0.000 0.271 447 N C 0.906 176.418 175.510 0.003 0.000 1.069 447 N CA -0.274 52.780 53.050 0.006 0.000 0.965 447 N CB 1.216 39.706 38.487 0.005 0.000 1.092 447 N HN 0.812 nan 8.380 nan 0.000 0.476 448 R N 2.933 123.434 120.500 0.002 0.000 2.115 448 R HA -0.085 4.254 4.340 -0.002 0.000 0.230 448 R C 0.766 177.065 176.300 -0.002 0.000 1.111 448 R CA 1.217 57.316 56.100 -0.001 0.000 0.976 448 R CB 0.270 30.569 30.300 -0.002 0.000 0.870 448 R HN 0.606 nan 8.270 nan 0.000 0.445 449 E N -0.050 120.149 120.200 -0.001 0.000 2.011 449 E HA -0.110 4.239 4.350 -0.002 0.000 0.191 449 E C 2.051 178.650 176.600 -0.001 0.000 0.980 449 E CA 2.026 58.425 56.400 -0.001 0.000 0.814 449 E CB -0.768 28.931 29.700 -0.001 0.000 0.775 449 E HN 0.471 nan 8.360 nan 0.000 0.454 450 T N -0.976 113.578 114.554 -0.000 0.000 2.995 450 T HA -0.017 4.332 4.350 -0.002 0.000 0.269 450 T C 0.857 175.556 174.700 -0.001 0.000 1.091 450 T CA 0.870 62.970 62.100 -0.000 0.000 1.128 450 T CB -0.128 68.740 68.868 0.001 0.000 0.891 450 T HN 0.190 nan 8.240 nan 0.000 0.492 451 K N 0.039 120.438 120.400 -0.001 0.000 3.274 451 K HA -0.123 4.196 4.320 -0.002 0.000 0.300 451 K C -0.010 176.590 176.600 0.001 0.000 1.230 451 K CA 0.286 56.573 56.287 -0.001 0.000 0.884 451 K CB -1.689 30.809 32.500 -0.003 0.000 1.242 451 K HN 0.394 nan 8.250 nan 0.000 0.467 452 L N 0.990 122.214 121.223 0.002 0.000 2.371 452 L HA 0.479 4.818 4.340 -0.002 0.000 0.272 452 L C 0.724 177.597 176.870 0.006 0.000 1.124 452 L CA 0.911 55.753 54.840 0.003 0.000 0.816 452 L CB 0.978 43.039 42.059 0.003 0.000 1.129 452 L HN 0.290 nan 8.230 nan 0.000 0.448 453 G N 4.379 113.183 108.800 0.008 0.000 2.727 453 G HA2 0.589 4.548 3.960 -0.002 0.000 0.289 453 G HA3 0.589 4.548 3.960 -0.002 0.000 0.289 453 G C -1.598 173.310 174.900 0.013 0.000 1.418 453 G CA -0.575 44.533 45.100 0.013 0.000 0.818 453 G HN 0.542 nan 8.290 nan 0.000 0.486 454 K N -0.849 119.562 120.400 0.018 0.000 2.469 454 K HA 0.731 5.050 4.320 -0.002 0.000 0.254 454 K C -0.929 175.688 176.600 0.028 0.000 0.939 454 K CA -0.679 55.618 56.287 0.017 0.000 0.812 454 K CB 2.750 35.256 32.500 0.010 0.000 1.301 454 K HN 0.764 nan 8.250 nan 0.000 0.433 455 A N 0.966 123.803 122.820 0.028 0.000 2.401 455 A HA 0.939 5.258 4.320 -0.002 0.000 0.310 455 A C -0.677 176.925 177.584 0.030 0.000 1.075 455 A CA -0.480 51.586 52.037 0.048 0.000 0.746 455 A CB 1.865 20.904 19.000 0.066 0.000 1.277 455 A HN 0.772 nan 8.150 nan 0.000 0.425 456 G N -0.461 108.370 108.800 0.052 0.000 2.495 456 G HA2 0.675 4.634 3.960 -0.002 0.000 0.294 456 G HA3 0.675 4.634 3.960 -0.002 0.000 0.294 456 G C -1.588 173.381 174.900 0.114 0.000 1.397 456 G CA 0.023 45.117 45.100 -0.010 0.000 0.790 456 G HN 1.922 nan 8.290 nan 0.000 0.486 457 Y N -1.626 118.740 120.300 0.111 0.000 2.597 457 Y HA 0.817 5.366 4.550 -0.002 0.000 0.340 457 Y C -0.651 175.293 175.900 0.073 0.000 1.097 457 Y CA -1.771 56.413 58.100 0.141 0.000 1.037 457 Y CB 1.459 40.088 38.460 0.281 0.000 1.305 457 Y HN 1.192 nan 8.280 nan 0.000 0.463 458 V N -0.330 119.800 119.914 0.360 0.000 2.789 458 V HA 0.954 5.073 4.120 -0.002 0.000 0.311 458 V C -0.391 175.794 176.094 0.151 0.000 1.073 458 V CA -0.124 62.308 62.300 0.221 0.000 0.921 458 V CB 1.164 33.044 31.823 0.096 0.000 1.009 458 V HN 1.374 nan 8.190 nan 0.000 0.426 459 T N 0.179 114.712 114.554 -0.035 0.000 2.942 459 T HA 0.430 4.779 4.350 -0.002 0.000 0.289 459 T C 0.664 175.330 174.700 -0.056 0.000 1.044 459 T CA -0.101 61.866 62.100 -0.221 0.000 1.023 459 T CB 1.700 70.134 68.868 -0.723 0.000 1.123 459 T HN 1.003 nan 8.240 nan 0.000 0.512 460 N N 0.503 119.192 118.700 -0.019 0.000 2.521 460 N HA -0.022 4.717 4.740 -0.002 0.000 0.188 460 N C 0.924 176.417 175.510 -0.028 0.000 1.146 460 N CA 0.073 53.138 53.050 0.023 0.000 0.893 460 N CB -0.360 38.172 38.487 0.075 0.000 0.975 460 N HN 0.659 nan 8.380 nan 0.000 0.451 461 R N -0.702 119.751 120.500 -0.077 0.000 2.468 461 R HA 0.251 4.590 4.340 -0.002 0.000 0.280 461 R C 0.434 176.703 176.300 -0.051 0.000 0.963 461 R CA 0.368 56.432 56.100 -0.061 0.000 1.083 461 R CB 0.319 30.576 30.300 -0.071 0.000 1.200 461 R HN 0.312 nan 8.270 nan 0.000 0.541 462 G N 1.726 110.496 108.800 -0.050 0.000 2.141 462 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.231 462 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.231 462 G C -0.054 174.836 174.900 -0.017 0.000 0.984 462 G CA -0.384 44.700 45.100 -0.028 0.000 0.660 462 G HN 0.210 nan 8.290 nan 0.000 0.525 463 R N 0.098 120.583 120.500 -0.025 0.000 2.428 463 R HA 0.626 4.965 4.340 -0.002 0.000 0.294 463 R C -0.001 176.365 176.300 0.110 0.000 1.000 463 R CA -0.244 55.880 56.100 0.040 0.000 0.960 463 R CB 0.913 31.244 30.300 0.053 0.000 1.076 463 R HN 0.457 nan 8.270 nan 0.000 0.475 464 Q N 1.266 121.111 119.800 0.075 0.000 2.421 464 Q HA 0.466 4.805 4.340 -0.002 0.000 0.280 464 Q C -1.237 174.615 176.000 -0.246 0.000 1.085 464 Q CA -0.928 54.853 55.803 -0.037 0.000 0.807 464 Q CB 3.478 32.188 28.738 -0.046 0.000 1.405 464 Q HN 0.367 nan 8.270 nan 0.000 0.419 465 K N 0.839 120.869 120.400 -0.616 0.000 2.523 465 K HA 0.669 4.988 4.320 -0.002 0.000 0.257 465 K C -1.909 174.456 176.600 -0.393 0.000 0.932 465 K CA -0.548 55.419 56.287 -0.532 0.000 0.812 465 K CB 2.118 34.177 32.500 -0.735 0.000 1.326 465 K HN 0.429 nan 8.250 nan 0.000 0.433 466 V N 3.348 123.142 119.914 -0.200 0.000 2.841 466 V HA 0.539 4.658 4.120 -0.002 0.000 0.310 466 V C -0.803 175.250 176.094 -0.067 0.000 1.090 466 V CA -0.838 61.394 62.300 -0.113 0.000 0.930 466 V CB 1.827 33.608 31.823 -0.071 0.000 1.014 466 V HN 0.618 nan 8.190 nan 0.000 0.425 467 V N 0.613 120.506 119.914 -0.034 0.000 2.823 467 V HA 0.790 4.909 4.120 -0.002 0.000 0.312 467 V C -0.243 175.851 176.094 -0.001 0.000 1.072 467 V CA -0.394 61.900 62.300 -0.010 0.000 0.937 467 V CB 1.949 33.778 31.823 0.009 0.000 1.013 467 V HN 0.775 nan 8.190 nan 0.000 0.430 468 T N 5.473 120.027 114.554 0.000 0.000 2.875 468 T HA 0.735 5.084 4.350 -0.002 0.000 0.284 468 T C -0.345 174.358 174.700 0.005 0.000 0.995 468 T CA -0.218 61.883 62.100 0.003 0.000 1.060 468 T CB 0.952 69.820 68.868 0.000 0.000 0.967 468 T HN 0.644 nan 8.240 nan 0.000 0.476 469 L N 2.157 123.384 121.223 0.006 0.000 2.362 469 L HA 0.516 4.855 4.340 -0.002 0.000 0.271 469 L C 0.289 177.161 176.870 0.002 0.000 1.002 469 L CA -0.928 53.915 54.840 0.005 0.000 0.818 469 L CB 2.204 44.268 42.059 0.008 0.000 1.298 469 L HN 0.543 nan 8.230 nan 0.000 0.420 470 T N 0.170 114.724 114.554 -0.000 0.000 2.875 470 T HA 0.175 4.524 4.350 -0.002 0.000 0.284 470 T C -0.186 174.512 174.700 -0.002 0.000 0.995 470 T CA -0.038 62.061 62.100 -0.001 0.000 1.060 470 T CB 0.943 69.809 68.868 -0.002 0.000 0.967 470 T HN 0.741 nan 8.240 nan 0.000 0.476 471 D N 1.166 121.565 120.400 -0.002 0.000 2.737 471 D HA -0.158 4.482 4.640 -0.002 0.000 0.238 471 D C -0.120 176.177 176.300 -0.005 0.000 1.157 471 D CA 1.139 55.137 54.000 -0.004 0.000 0.694 471 D CB -0.730 40.068 40.800 -0.005 0.000 1.021 471 D HN 0.516 nan 8.370 nan 0.000 0.420 472 T N -0.861 113.691 114.554 -0.003 0.000 2.807 472 T HA 0.843 5.192 4.350 -0.002 0.000 0.277 472 T C -0.188 174.509 174.700 -0.006 0.000 1.006 472 T CA 0.306 62.404 62.100 -0.003 0.000 1.006 472 T CB 1.436 70.306 68.868 0.003 0.000 1.274 472 T HN 0.316 nan 8.240 nan 0.000 0.569 473 T N -0.843 113.707 114.554 -0.008 0.000 2.901 473 T HA 0.432 4.781 4.350 -0.002 0.000 0.293 473 T C 0.857 175.552 174.700 -0.009 0.000 1.084 473 T CA -0.780 61.309 62.100 -0.017 0.000 1.008 473 T CB 1.165 70.008 68.868 -0.042 0.000 1.170 473 T HN 0.565 nan 8.240 nan 0.000 0.509 474 N N 0.176 118.870 118.700 -0.011 0.000 2.069 474 N HA -0.164 4.575 4.740 -0.002 0.000 0.191 474 N C 2.042 177.561 175.510 0.015 0.000 1.031 474 N CA 1.600 54.656 53.050 0.010 0.000 0.852 474 N CB -0.194 38.301 38.487 0.013 0.000 1.018 474 N HN 0.620 nan 8.380 nan 0.000 0.423 475 Q N 0.665 120.435 119.800 -0.049 0.000 2.084 475 Q HA -0.128 4.211 4.340 -0.002 0.000 0.202 475 Q C 1.741 177.785 176.000 0.073 0.000 0.978 475 Q CA 1.209 56.970 55.803 -0.069 0.000 0.844 475 Q CB -0.016 28.428 28.738 -0.490 0.000 0.898 475 Q HN 0.376 nan 8.270 nan 0.000 0.426 476 K N -0.031 120.387 120.400 0.029 0.000 2.097 476 K HA -0.122 4.197 4.320 -0.002 0.000 0.206 476 K C 2.348 178.988 176.600 0.065 0.000 1.049 476 K CA 1.710 58.031 56.287 0.057 0.000 0.933 476 K CB -0.208 32.304 32.500 0.020 0.000 0.717 476 K HN 0.361 nan 8.250 nan 0.000 0.442 477 T N -0.331 114.257 114.554 0.057 0.000 2.867 477 T HA -0.090 4.259 4.350 -0.002 0.000 0.268 477 T C 1.678 176.432 174.700 0.090 0.000 1.057 477 T CA 0.822 62.960 62.100 0.063 0.000 1.136 477 T CB -0.060 68.839 68.868 0.051 0.000 0.874 477 T HN 0.096 nan 8.240 nan 0.000 0.466 478 E N 1.427 121.695 120.200 0.113 0.000 2.072 478 E HA 0.019 4.368 4.350 -0.002 0.000 0.191 478 E C 2.350 179.030 176.600 0.133 0.000 0.985 478 E CA 0.832 57.313 56.400 0.136 0.000 0.801 478 E CB -0.383 29.424 29.700 0.179 0.000 0.750 478 E HN 0.527 nan 8.360 nan 0.000 0.452 479 L N 0.722 122.031 121.223 0.143 0.000 2.056 479 L HA -0.208 4.131 4.340 -0.002 0.000 0.207 479 L C 2.734 179.666 176.870 0.103 0.000 1.078 479 L CA 1.027 55.933 54.840 0.109 0.000 0.749 479 L CB -0.346 41.780 42.059 0.112 0.000 0.901 479 L HN 0.114 nan 8.230 nan 0.000 0.433 480 Q N 0.426 120.282 119.800 0.093 0.000 2.124 480 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 480 Q C 2.145 178.243 176.000 0.163 0.000 0.977 480 Q CA 1.957 57.823 55.803 0.105 0.000 0.850 480 Q CB -0.209 28.568 28.738 0.065 0.000 0.901 480 Q HN 0.426 nan 8.270 nan 0.000 0.429 481 A N 0.010 122.914 122.820 0.140 0.000 1.930 481 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 481 A C 2.117 179.800 177.584 0.165 0.000 1.175 481 A CA 1.374 53.509 52.037 0.163 0.000 0.627 481 A CB -0.629 18.459 19.000 0.146 0.000 0.815 481 A HN 0.470 nan 8.150 nan 0.000 0.443 482 I N -2.144 118.498 120.570 0.120 0.000 2.315 482 I HA -0.237 3.932 4.170 -0.002 0.000 0.248 482 I C 2.412 178.550 176.117 0.035 0.000 1.117 482 I CA 1.504 62.837 61.300 0.055 0.000 1.404 482 I CB -0.349 37.670 38.000 0.032 0.000 1.071 482 I HN 0.546 nan 8.210 nan 0.000 0.419 483 Y N 1.578 121.862 120.300 -0.027 0.000 2.165 483 Y HA -0.259 4.290 4.550 -0.002 0.000 0.286 483 Y C 2.353 178.238 175.900 -0.026 0.000 1.155 483 Y CA 1.644 59.717 58.100 -0.045 0.000 1.164 483 Y CB -0.084 38.358 38.460 -0.030 0.000 0.978 483 Y HN 0.016 nan 8.280 nan 0.000 0.513 484 L N -0.461 120.827 121.223 0.108 0.000 2.046 484 L HA -0.249 4.090 4.340 -0.002 0.000 0.208 484 L C 2.799 179.685 176.870 0.027 0.000 1.077 484 L CA 1.158 56.067 54.840 0.115 0.000 0.747 484 L CB -0.996 41.234 42.059 0.284 0.000 0.896 484 L HN 0.361 nan 8.230 nan 0.000 0.432 485 A N 0.110 122.892 122.820 -0.063 0.000 1.902 485 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 485 A C 2.239 179.371 177.584 -0.754 0.000 1.181 485 A CA 1.388 53.070 52.037 -0.592 0.000 0.623 485 A CB -0.636 18.070 19.000 -0.490 0.000 0.818 485 A HN 0.358 nan 8.150 nan 0.000 0.443 486 L N -0.960 119.979 121.223 -0.473 0.000 2.056 486 L HA -0.225 4.114 4.340 -0.002 0.000 0.207 486 L C 2.893 179.516 176.870 -0.412 0.000 1.078 486 L CA 1.392 55.972 54.840 -0.432 0.000 0.749 486 L CB -0.575 41.279 42.059 -0.342 0.000 0.901 486 L HN 0.469 nan 8.230 nan 0.000 0.433 487 Q N -0.194 119.340 119.800 -0.443 0.000 2.084 487 Q HA -0.213 4.126 4.340 -0.002 0.000 0.202 487 Q C 1.242 177.123 176.000 -0.199 0.000 0.978 487 Q CA 1.528 57.122 55.803 -0.347 0.000 0.844 487 Q CB -0.005 28.523 28.738 -0.351 0.000 0.898 487 Q HN 0.492 nan 8.270 nan 0.000 0.426 488 D N -0.159 120.136 120.400 -0.175 0.000 2.360 488 D HA 0.011 4.650 4.640 -0.002 0.000 0.210 488 D C 0.403 176.673 176.300 -0.051 0.000 1.047 488 D CA 0.203 54.184 54.000 -0.032 0.000 0.854 488 D CB 0.284 41.191 40.800 0.178 0.000 0.936 488 D HN 0.115 nan 8.370 nan 0.000 0.514 489 S N -0.636 114.906 115.700 -0.263 0.000 2.652 489 S HA 0.642 5.111 4.470 -0.002 0.000 0.270 489 S C 0.888 175.424 174.600 -0.106 0.000 1.243 489 S CA -0.681 57.400 58.200 -0.198 0.000 0.999 489 S CB 1.838 64.715 63.200 -0.539 0.000 0.973 489 S HN 0.056 nan 8.310 nan 0.000 0.544 490 G N -0.287 108.490 108.800 -0.038 0.000 2.516 490 G HA2 0.365 4.324 3.960 -0.002 0.000 0.276 490 G HA3 0.365 4.324 3.960 -0.002 0.000 0.276 490 G C 0.618 175.482 174.900 -0.060 0.000 1.390 490 G CA -0.860 44.219 45.100 -0.036 0.000 1.050 490 G HN 0.721 nan 8.290 nan 0.000 0.519 491 L N -0.666 120.532 121.223 -0.041 0.000 2.376 491 L HA 0.114 4.453 4.340 -0.002 0.000 0.219 491 L C 0.892 177.738 176.870 -0.040 0.000 1.133 491 L CA 0.934 55.748 54.840 -0.043 0.000 0.816 491 L CB -0.230 41.813 42.059 -0.027 0.000 0.933 491 L HN 0.431 nan 8.230 nan 0.000 0.449 492 E N -0.307 119.874 120.200 -0.032 0.000 2.187 492 E HA 0.539 4.888 4.350 -0.002 0.000 0.268 492 E C -1.249 175.337 176.600 -0.023 0.000 0.896 492 E CA -0.304 56.082 56.400 -0.025 0.000 0.766 492 E CB 3.267 32.959 29.700 -0.013 0.000 1.142 492 E HN -0.195 nan 8.360 nan 0.000 0.408 493 V N 3.035 122.933 119.914 -0.027 0.000 2.969 493 V HA 0.322 4.441 4.120 -0.002 0.000 0.304 493 V C -1.832 174.272 176.094 0.016 0.000 1.192 493 V CA -0.710 61.575 62.300 -0.025 0.000 0.962 493 V CB 2.356 34.085 31.823 -0.157 0.000 1.045 493 V HN 0.713 nan 8.190 nan 0.000 0.428 494 N N 5.883 124.622 118.700 0.066 0.000 2.421 494 N HA 0.723 5.462 4.740 -0.002 0.000 0.285 494 N C -1.085 174.445 175.510 0.034 0.000 1.027 494 N CA -0.458 52.663 53.050 0.119 0.000 0.918 494 N CB 1.824 40.394 38.487 0.138 0.000 1.152 494 N HN 0.576 nan 8.380 nan 0.000 0.485 495 I N 2.032 122.581 120.570 -0.036 0.000 2.447 495 I HA 0.321 4.490 4.170 -0.002 0.000 0.287 495 I C -0.884 175.149 176.117 -0.139 0.000 1.023 495 I CA -1.010 60.234 61.300 -0.093 0.000 1.083 495 I CB 1.902 39.829 38.000 -0.122 0.000 1.245 495 I HN 0.155 nan 8.210 nan 0.000 0.434 496 V N 4.854 124.663 119.914 -0.175 0.000 2.334 496 V HA 0.371 4.490 4.120 -0.002 0.000 0.281 496 V C 0.129 176.191 176.094 -0.053 0.000 1.016 496 V CA -0.340 61.865 62.300 -0.158 0.000 0.832 496 V CB 1.572 33.218 31.823 -0.295 0.000 0.999 496 V HN 0.788 nan 8.190 nan 0.000 0.439 497 T N 1.812 116.353 114.554 -0.023 0.000 2.940 497 T HA 0.425 4.775 4.350 -0.002 0.000 0.288 497 T C 0.347 175.020 174.700 -0.044 0.000 1.033 497 T CA -0.427 61.691 62.100 0.029 0.000 1.033 497 T CB 1.547 70.467 68.868 0.086 0.000 1.079 497 T HN 0.869 nan 8.240 nan 0.000 0.496 498 D N 0.920 121.300 120.400 -0.034 0.000 2.402 498 D HA 0.174 4.813 4.640 -0.002 0.000 0.216 498 D C 0.350 176.811 176.300 0.268 0.000 1.128 498 D CA -0.223 53.682 54.000 -0.159 0.000 0.833 498 D CB 0.106 40.792 40.800 -0.190 0.000 0.971 498 D HN 0.248 nan 8.370 nan 0.000 0.503 499 S N 0.306 116.206 115.700 0.333 0.000 2.399 499 S HA 0.110 4.579 4.470 -0.002 0.000 0.301 499 S C 1.066 175.883 174.600 0.363 0.000 1.093 499 S CA -0.452 57.954 58.200 0.343 0.000 1.077 499 S CB 0.883 64.231 63.200 0.246 0.000 0.980 499 S HN 0.136 nan 8.310 nan 0.000 0.494 500 Q N 3.252 123.232 119.800 0.299 0.000 2.124 500 Q HA -0.167 4.172 4.340 -0.002 0.000 0.202 500 Q C 1.282 177.316 176.000 0.057 0.000 0.977 500 Q CA 1.798 57.606 55.803 0.008 0.000 0.850 500 Q CB -0.269 28.426 28.738 -0.072 0.000 0.901 500 Q HN 0.991 nan 8.270 nan 0.000 0.429 501 Y N 0.979 121.301 120.300 0.037 0.000 2.114 501 Y HA -0.250 4.299 4.550 -0.002 0.000 0.284 501 Y C 2.230 178.156 175.900 0.043 0.000 1.143 501 Y CA 1.562 59.681 58.100 0.032 0.000 1.135 501 Y CB -0.556 37.930 38.460 0.043 0.000 0.980 501 Y HN 0.054 nan 8.280 nan 0.000 0.499 502 A N 0.295 123.075 122.820 -0.067 0.000 1.902 502 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 502 A C 2.225 179.725 177.584 -0.141 0.000 1.181 502 A CA 1.809 53.739 52.037 -0.178 0.000 0.623 502 A CB -1.295 17.733 19.000 0.048 0.000 0.818 502 A HN 0.588 nan 8.150 nan 0.000 0.443 503 L N 0.000 121.201 121.223 -0.037 0.000 2.093 503 L HA 0.014 4.353 4.340 -0.002 0.000 0.208 503 L C 2.359 179.183 176.870 -0.076 0.000 1.085 503 L CA 2.224 57.046 54.840 -0.029 0.000 0.755 503 L CB -0.925 41.150 42.059 0.027 0.000 0.904 503 L HN 0.293 nan 8.230 nan 0.000 0.435 504 G N -0.273 108.459 108.800 -0.115 0.000 2.404 504 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.215 504 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.215 504 G C 1.595 176.430 174.900 -0.107 0.000 1.174 504 G CA 0.781 45.816 45.100 -0.108 0.000 0.780 504 G HN 0.382 nan 8.290 nan 0.000 0.537 505 I N 0.989 121.426 120.570 -0.221 0.000 2.353 505 I HA 0.143 4.313 4.170 -0.002 0.000 0.248 505 I C 1.529 177.633 176.117 -0.021 0.000 1.119 505 I CA 0.390 61.587 61.300 -0.172 0.000 1.417 505 I CB -0.417 37.333 38.000 -0.418 0.000 1.078 505 I HN 0.029 nan 8.210 nan 0.000 0.421 518 V N 1.325 121.207 119.914 -0.054 0.000 2.490 518 V HA -0.205 3.914 4.120 -0.002 0.000 0.250 518 V C 2.087 178.058 176.094 -0.205 0.000 1.061 518 V CA 2.178 64.427 62.300 -0.085 0.000 1.064 518 V CB -0.615 31.211 31.823 0.005 0.000 0.670 518 V HN 0.418 nan 8.190 nan 0.000 0.461 519 N N 0.099 118.706 118.700 -0.153 0.000 2.142 519 N HA -0.157 4.582 4.740 -0.002 0.000 0.186 519 N C 1.943 177.308 175.510 -0.242 0.000 1.023 519 N CA 1.261 54.176 53.050 -0.225 0.000 0.852 519 N CB -0.305 38.121 38.487 -0.102 0.000 0.998 519 N HN 0.572 nan 8.380 nan 0.000 0.424 520 Q N 0.317 120.021 119.800 -0.160 0.000 2.135 520 Q HA -0.027 4.312 4.340 -0.002 0.000 0.204 520 Q C 2.057 178.058 176.000 0.002 0.000 0.981 520 Q CA 0.972 56.725 55.803 -0.084 0.000 0.856 520 Q CB -0.066 28.562 28.738 -0.182 0.000 0.902 520 Q HN 0.407 nan 8.270 nan 0.000 0.425 521 I N 0.171 120.713 120.570 -0.046 0.000 2.252 521 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 521 I C 1.924 177.905 176.117 -0.226 0.000 1.102 521 I CA 0.653 61.923 61.300 -0.049 0.000 1.385 521 I CB -0.197 37.765 38.000 -0.063 0.000 1.064 521 I HN 0.239 nan 8.210 nan 0.000 0.414 522 I N 0.826 121.137 120.570 -0.431 0.000 2.226 522 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 522 I C 2.366 178.173 176.117 -0.518 0.000 1.100 522 I CA 1.696 62.600 61.300 -0.660 0.000 1.374 522 I CB -1.245 35.929 38.000 -1.376 0.000 1.057 522 I HN 0.326 nan 8.210 nan 0.000 0.413 523 E N 0.256 120.202 120.200 -0.424 0.000 2.204 523 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 523 E C 2.184 178.658 176.600 -0.210 0.000 0.989 523 E CA 0.790 56.999 56.400 -0.318 0.000 0.824 523 E CB -0.038 29.512 29.700 -0.251 0.000 0.756 523 E HN 0.572 nan 8.360 nan 0.000 0.477 524 Q N 0.321 120.017 119.800 -0.174 0.000 2.049 524 Q HA -0.093 4.246 4.340 -0.002 0.000 0.198 524 Q C 2.339 178.248 176.000 -0.151 0.000 0.971 524 Q CA 0.830 56.539 55.803 -0.156 0.000 0.833 524 Q CB -0.021 28.610 28.738 -0.178 0.000 0.896 524 Q HN 0.294 nan 8.270 nan 0.000 0.434 525 L N 0.931 122.057 121.223 -0.162 0.000 2.013 525 L HA -0.231 4.108 4.340 -0.002 0.000 0.212 525 L C 2.477 179.315 176.870 -0.053 0.000 1.073 525 L CA 1.345 56.118 54.840 -0.112 0.000 0.753 525 L CB -0.673 41.322 42.059 -0.107 0.000 0.890 525 L HN 0.401 nan 8.230 nan 0.000 0.432 526 I N -3.132 117.399 120.570 -0.066 0.000 2.614 526 I HA -0.206 3.963 4.170 -0.002 0.000 0.258 526 I C 2.023 178.161 176.117 0.035 0.000 1.189 526 I CA 1.300 62.628 61.300 0.046 0.000 1.462 526 I CB -0.396 37.602 38.000 -0.003 0.000 1.092 526 I HN 0.144 nan 8.210 nan 0.000 0.442 527 K N 1.201 121.583 120.400 -0.030 0.000 2.418 527 K HA 0.121 4.440 4.320 -0.002 0.000 0.195 527 K C 0.443 177.029 176.600 -0.023 0.000 1.035 527 K CA 0.096 56.368 56.287 -0.024 0.000 1.003 527 K CB 0.160 32.629 32.500 -0.052 0.000 0.793 527 K HN 0.229 nan 8.250 nan 0.000 0.494 528 K N 1.339 121.719 120.400 -0.033 0.000 2.276 528 K HA 0.011 4.330 4.320 -0.002 0.000 0.259 528 K C 1.040 177.634 176.600 -0.010 0.000 1.001 528 K CA 0.269 56.533 56.287 -0.038 0.000 0.927 528 K CB 0.668 33.133 32.500 -0.058 0.000 0.969 528 K HN -0.008 nan 8.250 nan 0.000 0.490 529 E N 1.617 121.808 120.200 -0.015 0.000 2.033 529 E HA -0.047 4.302 4.350 -0.002 0.000 0.189 529 E C -0.152 176.440 176.600 -0.013 0.000 0.979 529 E CA 1.338 57.736 56.400 -0.004 0.000 0.802 529 E CB 0.277 29.973 29.700 -0.006 0.000 0.763 529 E HN 0.388 nan 8.360 nan 0.000 0.449 530 K N 0.233 120.621 120.400 -0.021 0.000 2.501 530 K HA 0.512 4.831 4.320 -0.002 0.000 0.252 530 K C -1.263 175.327 176.600 -0.017 0.000 0.934 530 K CA -0.450 55.824 56.287 -0.022 0.000 0.797 530 K CB 3.202 35.692 32.500 -0.018 0.000 1.270 530 K HN -0.213 nan 8.250 nan 0.000 0.431 531 V N 2.682 122.592 119.914 -0.007 0.000 2.638 531 V HA 0.289 4.408 4.120 -0.002 0.000 0.306 531 V C -1.519 174.613 176.094 0.064 0.000 1.052 531 V CA -0.944 61.357 62.300 0.002 0.000 0.885 531 V CB 1.558 33.358 31.823 -0.039 0.000 0.999 531 V HN 0.719 nan 8.190 nan 0.000 0.424 532 Y N 5.877 126.145 120.300 -0.053 0.000 2.331 532 Y HA 0.778 5.327 4.550 -0.002 0.000 0.338 532 Y C -1.007 174.870 175.900 -0.039 0.000 0.976 532 Y CA -1.071 57.006 58.100 -0.039 0.000 1.137 532 Y CB 1.638 40.077 38.460 -0.036 0.000 1.172 532 Y HN 0.599 nan 8.280 nan 0.000 0.478 533 L N 6.577 127.481 121.223 -0.532 0.000 2.343 533 L HA 0.920 5.259 4.340 -0.002 0.000 0.278 533 L C -1.344 175.184 176.870 -0.571 0.000 0.996 533 L CA -0.370 54.211 54.840 -0.432 0.000 0.831 533 L CB 1.091 43.031 42.059 -0.199 0.000 1.232 533 L HN 0.751 nan 8.230 nan 0.000 0.413 534 A N 4.073 126.603 122.820 -0.483 0.000 2.454 534 A HA 0.721 5.040 4.320 -0.002 0.000 0.302 534 A C -2.124 175.457 177.584 -0.005 0.000 1.079 534 A CA -0.578 51.283 52.037 -0.294 0.000 0.731 534 A CB 0.965 19.769 19.000 -0.327 0.000 1.299 534 A HN 0.797 nan 8.150 nan 0.000 0.413 535 W N 1.993 123.244 121.300 -0.082 0.000 2.551 535 W HA 0.591 5.251 4.660 -0.001 0.000 0.330 535 W C -0.696 175.832 176.519 0.015 0.000 1.063 535 W CA -0.331 56.999 57.345 -0.025 0.000 1.222 535 W CB 1.729 31.180 29.460 -0.016 0.000 1.349 535 W HN 0.881 nan 8.180 nan 0.000 0.536 536 V N 3.666 123.049 119.914 -0.885 0.000 2.962 536 V HA 0.726 4.845 4.120 -0.002 0.000 0.313 536 V C -2.593 172.529 176.094 -1.619 0.000 1.099 536 V CA -2.981 58.736 62.300 -0.972 0.000 0.971 536 V CB 1.725 33.317 31.823 -0.385 0.000 1.028 536 V HN 0.533 nan 8.190 nan 0.000 0.430 537 P HA 0.344 nan 4.420 nan 0.000 0.276 537 P C -0.115 176.981 177.300 -0.340 0.000 1.230 537 P CA 0.281 62.965 63.100 -0.693 0.000 0.776 537 P CB 1.177 32.736 31.700 -0.235 0.000 0.888 538 A N 3.789 126.500 122.820 -0.182 0.000 2.445 538 A HA 0.116 4.435 4.320 -0.002 0.000 0.242 538 A C 0.613 178.156 177.584 -0.069 0.000 1.075 538 A CA 0.053 51.990 52.037 -0.167 0.000 0.777 538 A CB -0.846 18.130 19.000 -0.041 0.000 1.013 538 A HN 0.788 nan 8.150 nan 0.000 0.493 539 H N 0.462 119.510 119.070 -0.037 0.000 2.770 539 H HA -0.092 4.463 4.556 -0.002 0.000 0.309 539 H C -0.150 175.163 175.328 -0.026 0.000 1.206 539 H CA 1.185 57.219 56.048 -0.024 0.000 1.147 539 H CB -0.854 28.905 29.762 -0.005 0.000 1.422 539 H HN 0.678 nan 8.280 nan 0.000 0.420 540 K N -0.164 120.233 120.400 -0.005 0.000 2.564 540 K HA 0.265 4.584 4.320 -0.002 0.000 0.205 540 K C 1.485 178.068 176.600 -0.027 0.000 1.053 540 K CA 0.459 56.742 56.287 -0.007 0.000 1.072 540 K CB 0.956 33.438 32.500 -0.029 0.000 0.822 540 K HN 0.578 nan 8.250 nan 0.000 0.497 541 G N 1.616 110.395 108.800 -0.035 0.000 2.179 541 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.260 541 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.260 541 G C 0.272 175.131 174.900 -0.069 0.000 0.977 541 G CA -0.147 44.928 45.100 -0.041 0.000 0.641 541 G HN 0.330 nan 8.290 nan 0.000 0.533 542 I N 1.937 122.453 120.570 -0.090 0.000 2.587 542 I HA 0.254 4.423 4.170 -0.002 0.000 0.284 542 I C 2.043 178.053 176.117 -0.179 0.000 1.134 542 I CA 0.625 61.860 61.300 -0.108 0.000 1.410 542 I CB 0.756 38.701 38.000 -0.092 0.000 1.392 542 I HN 0.124 nan 8.210 nan 0.000 0.545 543 G N 4.915 113.593 108.800 -0.202 0.000 2.459 543 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.217 543 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.217 543 G C 1.533 176.208 174.900 -0.375 0.000 1.183 543 G CA 0.886 45.846 45.100 -0.234 0.000 0.776 543 G HN 0.821 nan 8.290 nan 0.000 0.552 544 G N 0.573 108.924 108.800 -0.748 0.000 2.422 544 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.218 544 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.218 544 G C 1.686 176.227 174.900 -0.599 0.000 1.146 544 G CA 1.166 45.593 45.100 -1.121 0.000 0.769 544 G HN 0.512 nan 8.290 nan 0.000 0.547 545 N N 0.572 119.014 118.700 -0.431 0.000 2.142 545 N HA -0.114 4.625 4.740 -0.002 0.000 0.186 545 N C 1.941 177.361 175.510 -0.149 0.000 1.023 545 N CA 1.175 54.150 53.050 -0.126 0.000 0.852 545 N CB -0.131 38.302 38.487 -0.090 0.000 0.998 545 N HN 0.212 nan 8.380 nan 0.000 0.424 546 E N 0.964 121.060 120.200 -0.174 0.000 2.110 546 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 546 E C 2.020 178.564 176.600 -0.093 0.000 0.988 546 E CA 0.901 57.223 56.400 -0.130 0.000 0.804 546 E CB -0.267 29.374 29.700 -0.099 0.000 0.745 546 E HN 0.586 nan 8.360 nan 0.000 0.458 547 Q N 0.286 120.020 119.800 -0.111 0.000 2.084 547 Q HA -0.091 4.248 4.340 -0.002 0.000 0.202 547 Q C 2.340 178.316 176.000 -0.040 0.000 0.978 547 Q CA 1.264 57.022 55.803 -0.075 0.000 0.844 547 Q CB -0.121 28.559 28.738 -0.095 0.000 0.898 547 Q HN 0.111 nan 8.270 nan 0.000 0.426 548 V N 0.858 120.757 119.914 -0.025 0.000 2.548 548 V HA -0.228 3.891 4.120 -0.002 0.000 0.249 548 V C 1.634 177.733 176.094 0.008 0.000 1.055 548 V CA 2.307 64.618 62.300 0.019 0.000 1.065 548 V CB -0.208 31.667 31.823 0.087 0.000 0.681 548 V HN 0.422 nan 8.190 nan 0.000 0.462 549 D N -0.115 120.273 120.400 -0.020 0.000 2.123 549 D HA -0.284 4.355 4.640 -0.002 0.000 0.196 549 D C 2.202 178.513 176.300 0.017 0.000 0.992 549 D CA 1.881 55.872 54.000 -0.015 0.000 0.833 549 D CB -0.290 40.455 40.800 -0.091 0.000 0.954 549 D HN 0.500 nan 8.370 nan 0.000 0.455 550 K N -0.202 120.202 120.400 0.008 0.000 2.097 550 K HA -0.120 4.199 4.320 -0.002 0.000 0.206 550 K C 2.199 178.805 176.600 0.009 0.000 1.049 550 K CA 0.929 57.226 56.287 0.015 0.000 0.933 550 K CB -0.112 32.390 32.500 0.003 0.000 0.717 550 K HN 0.241 nan 8.250 nan 0.000 0.442 551 L N 0.738 121.962 121.223 0.001 0.000 2.027 551 L HA -0.150 4.189 4.340 -0.002 0.000 0.206 551 L C 2.405 179.276 176.870 0.001 0.000 1.074 551 L CA 1.240 56.078 54.840 -0.004 0.000 0.745 551 L CB -0.448 41.603 42.059 -0.014 0.000 0.898 551 L HN 0.192 nan 8.230 nan 0.000 0.433 552 V N -5.818 114.103 119.914 0.011 0.000 3.129 552 V HA 0.002 4.121 4.120 -0.002 0.000 0.259 552 V C 2.049 178.157 176.094 0.023 0.000 1.116 552 V CA 1.273 63.583 62.300 0.017 0.000 1.127 552 V CB 0.295 32.135 31.823 0.028 0.000 0.742 552 V HN 0.241 nan 8.190 nan 0.000 0.474 553 S N 0.828 116.545 115.700 0.029 0.000 2.478 553 S HA 0.446 4.915 4.470 -0.002 0.000 0.222 553 S C 1.348 175.962 174.600 0.022 0.000 1.008 553 S CA 0.455 58.675 58.200 0.035 0.000 0.928 553 S CB -0.237 62.995 63.200 0.054 0.000 0.781 553 S HN 0.892 nan 8.310 nan 0.000 0.518 554 A N 1.059 123.889 122.820 0.016 0.000 2.548 554 A HA 0.449 4.768 4.320 -0.002 0.000 0.247 554 A C 1.499 179.087 177.584 0.007 0.000 1.067 554 A CA 0.541 52.583 52.037 0.009 0.000 0.757 554 A CB -0.858 18.144 19.000 0.003 0.000 0.996 554 A HN 0.934 nan 8.150 nan 0.000 0.504 555 G N 1.532 110.336 108.800 0.006 0.000 2.168 555 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.263 555 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.263 555 G C 0.556 175.459 174.900 0.006 0.000 0.977 555 G CA 0.650 45.753 45.100 0.004 0.000 0.659 555 G HN 0.716 nan 8.290 nan 0.000 0.533 556 I N -1.119 119.457 120.570 0.009 0.000 3.873 556 I HA 0.277 4.446 4.170 -0.002 0.000 0.284 556 I C 1.267 177.391 176.117 0.013 0.000 1.186 556 I CA 0.372 61.679 61.300 0.011 0.000 1.362 556 I CB -0.079 37.931 38.000 0.016 0.000 1.432 556 I HN 0.205 nan 8.210 nan 0.000 0.454 557 R N 2.389 122.898 120.500 0.016 0.000 2.265 557 R HA 0.217 4.556 4.340 -0.002 0.000 0.328 557 R C 0.789 177.095 176.300 0.009 0.000 0.969 557 R CA -0.316 55.794 56.100 0.015 0.000 0.832 557 R CB 1.484 31.800 30.300 0.026 0.000 1.139 557 R HN -0.030 nan 8.270 nan 0.000 0.457 558 K N 2.320 122.722 120.400 0.003 0.000 1.975 558 K HA -0.169 4.150 4.320 -0.002 0.000 0.225 558 K C 0.900 177.498 176.600 -0.004 0.000 1.050 558 K CA 1.955 58.241 56.287 -0.001 0.000 0.992 558 K CB -0.697 31.802 32.500 -0.003 0.000 0.738 558 K HN 0.422 nan 8.250 nan 0.000 0.446 559 V N -2.325 117.583 119.914 -0.010 0.000 3.040 559 V HA 0.513 4.632 4.120 -0.002 0.000 0.312 559 V C -0.210 175.863 176.094 -0.035 0.000 1.115 559 V CA -1.542 60.747 62.300 -0.019 0.000 0.998 559 V CB 1.484 33.295 31.823 -0.019 0.000 1.042 559 V HN 0.219 nan 8.190 nan 0.000 0.433 560 L N 0.000 121.187 121.223 -0.059 0.000 2.949 560 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 560 L CA 0.000 54.768 54.840 -0.120 0.000 0.813 560 L CB 0.000 41.938 42.059 -0.201 0.000 0.961 560 L HN 0.000 nan 8.230 nan 0.000 0.502