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 2w7s_1_C DATA FIRST_RESID 1 DATA SEQUENCE EKNVKEITDA TKEPYNSVVA FVGGTGVVVG KNTIVTNKHI AXXXXXXKNR DATA SEQUENCE VSAHHSSKGX XGGNYDVKDI VEYPGKEDLA IVHVHETSTE GLNFNKNVSY DATA SEQUENCE TKFADGAKVK DRISVIGYPK GAQTKYKMFE STGTINHISG TFMEFDAYAQ DATA SEQUENCE PGNSGSPVLN SKHELIGILY AGSGKDESEK NFGVYFTPQL KEFIQNNIEK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.654 176.600 0.090 0.000 1.382 1 E CA 0.000 56.436 56.400 0.059 0.000 0.976 1 E CB 0.000 29.735 29.700 0.058 0.000 0.812 2 K N 3.287 123.707 120.400 0.032 0.000 2.646 2 K HA 0.385 4.704 4.320 -0.002 0.000 0.210 2 K C -1.485 175.080 176.600 -0.058 0.000 1.020 2 K CA -0.482 55.782 56.287 -0.039 0.000 1.040 2 K CB 0.364 32.752 32.500 -0.188 0.000 1.253 2 K HN 0.334 nan 8.250 nan 0.000 0.532 3 N N 2.885 121.583 118.700 -0.004 0.000 2.623 3 N HA 0.233 4.972 4.740 -0.002 0.000 0.256 3 N C -1.383 174.145 175.510 0.030 0.000 1.045 3 N CA -0.336 52.715 53.050 0.001 0.000 0.863 3 N CB 1.989 40.488 38.487 0.021 0.000 1.182 3 N HN 0.077 nan 8.380 nan 0.000 0.523 4 V N 2.327 122.246 119.914 0.009 0.000 2.495 4 V HA 0.525 4.644 4.120 -0.002 0.000 0.298 4 V C -0.318 175.842 176.094 0.110 0.000 1.031 4 V CA -0.748 61.593 62.300 0.068 0.000 0.871 4 V CB 1.759 33.588 31.823 0.010 0.000 0.988 4 V HN 0.480 nan 8.190 nan 0.000 0.432 5 K N 2.338 122.835 120.400 0.161 0.000 2.375 5 K HA 0.631 4.950 4.320 -0.002 0.000 0.249 5 K C -0.600 176.097 176.600 0.161 0.000 0.942 5 K CA -0.760 55.615 56.287 0.148 0.000 0.806 5 K CB 1.922 34.449 32.500 0.046 0.000 1.227 5 K HN 0.576 nan 8.250 nan 0.000 0.430 6 E N 2.239 122.455 120.200 0.027 0.000 2.360 6 E HA 0.086 4.435 4.350 -0.002 0.000 0.269 6 E C -0.462 175.943 176.600 -0.325 0.000 1.022 6 E CA -0.495 55.653 56.400 -0.419 0.000 0.887 6 E CB 0.564 29.986 29.700 -0.463 0.000 0.990 6 E HN 0.481 nan 8.360 nan 0.000 0.426 7 I N 5.628 125.944 120.570 -0.423 0.000 2.282 7 I HA -0.007 4.162 4.170 -0.002 0.000 0.290 7 I C 1.664 177.578 176.117 -0.338 0.000 1.090 7 I CA 0.007 61.045 61.300 -0.437 0.000 1.231 7 I CB 0.093 37.717 38.000 -0.626 0.000 1.434 7 I HN 0.649 nan 8.210 nan 0.000 0.487 8 T N 0.828 115.227 114.554 -0.258 0.000 2.821 8 T HA -0.087 4.262 4.350 -0.002 0.000 0.267 8 T C 0.648 175.260 174.700 -0.147 0.000 1.046 8 T CA 0.760 62.749 62.100 -0.183 0.000 1.139 8 T CB 0.152 68.940 68.868 -0.133 0.000 0.871 8 T HN 0.448 nan 8.240 nan 0.000 0.454 9 D N 0.784 121.092 120.400 -0.153 0.000 2.505 9 D HA 0.573 5.212 4.640 -0.002 0.000 0.250 9 D C -0.375 175.860 176.300 -0.108 0.000 1.164 9 D CA -0.690 53.249 54.000 -0.102 0.000 0.870 9 D CB 1.501 42.254 40.800 -0.077 0.000 1.160 9 D HN 0.243 nan 8.370 nan 0.000 0.549 10 A N 3.046 125.843 122.820 -0.038 0.000 2.610 10 A HA 0.204 4.523 4.320 -0.002 0.000 0.286 10 A C 1.445 178.958 177.584 -0.117 0.000 1.306 10 A CA -0.220 51.812 52.037 -0.008 0.000 0.942 10 A CB -0.027 19.035 19.000 0.103 0.000 1.112 10 A HN 0.523 nan 8.150 nan 0.000 0.527 11 T N 0.871 115.356 114.554 -0.115 0.000 2.867 11 T HA -0.045 4.304 4.350 -0.002 0.000 0.268 11 T C 1.103 175.667 174.700 -0.227 0.000 1.057 11 T CA 1.503 63.479 62.100 -0.207 0.000 1.136 11 T CB -0.146 68.678 68.868 -0.073 0.000 0.874 11 T HN 0.791 nan 8.240 nan 0.000 0.466 12 K N 1.444 121.775 120.400 -0.115 0.000 2.168 12 K HA 0.432 4.751 4.320 -0.002 0.000 0.239 12 K C -0.662 175.868 176.600 -0.116 0.000 0.999 12 K CA -0.785 55.442 56.287 -0.099 0.000 0.900 12 K CB 1.450 33.924 32.500 -0.043 0.000 1.111 12 K HN 0.084 nan 8.250 nan 0.000 0.452 13 E N 1.149 121.251 120.200 -0.163 0.000 2.398 13 E HA 0.010 4.359 4.350 -0.002 0.000 0.263 13 E C -1.700 174.644 176.600 -0.427 0.000 1.046 13 E CA -1.703 54.549 56.400 -0.246 0.000 0.908 13 E CB 0.442 30.030 29.700 -0.186 0.000 0.963 13 E HN 0.479 nan 8.360 nan 0.000 0.431 14 P HA -0.047 nan 4.420 nan 0.000 0.255 14 P C 0.196 177.227 177.300 -0.449 0.000 1.248 14 P CA 0.609 63.380 63.100 -0.549 0.000 0.807 14 P CB 0.165 31.495 31.700 -0.618 0.000 1.150 15 Y N 2.172 122.354 120.300 -0.197 0.000 2.274 15 Y HA -0.146 4.404 4.550 -0.000 0.000 0.290 15 Y C 2.162 177.990 175.900 -0.120 0.000 1.145 15 Y CA 1.618 59.633 58.100 -0.142 0.000 1.203 15 Y CB -1.784 36.591 38.460 -0.142 0.000 0.984 15 Y HN 0.223 nan 8.280 nan 0.000 0.533 16 N N -0.504 118.119 118.700 -0.128 0.000 2.521 16 N HA -0.092 4.647 4.740 -0.002 0.000 0.188 16 N C 1.314 176.773 175.510 -0.085 0.000 1.146 16 N CA 0.675 53.533 53.050 -0.319 0.000 0.893 16 N CB -0.207 37.918 38.487 -0.603 0.000 0.975 16 N HN 0.236 nan 8.380 nan 0.000 0.451 17 S N -0.610 115.065 115.700 -0.042 0.000 2.548 17 S HA 0.132 4.601 4.470 -0.002 0.000 0.215 17 S C 0.509 175.177 174.600 0.114 0.000 0.976 17 S CA -0.571 57.639 58.200 0.017 0.000 0.908 17 S CB 0.006 63.198 63.200 -0.014 0.000 0.781 17 S HN 0.060 nan 8.310 nan 0.000 0.519 18 V N 3.293 123.302 119.914 0.158 0.000 2.530 18 V HA 0.519 4.638 4.120 -0.002 0.000 0.282 18 V C 0.209 176.499 176.094 0.327 0.000 1.048 18 V CA -0.452 61.989 62.300 0.235 0.000 0.997 18 V CB 1.103 33.052 31.823 0.209 0.000 0.987 18 V HN 0.468 nan 8.190 nan 0.000 0.477 19 V N 2.533 122.656 119.914 0.349 0.000 2.769 19 V HA 0.984 5.103 4.120 -0.002 0.000 0.312 19 V C 0.001 176.277 176.094 0.305 0.000 1.061 19 V CA -0.891 61.573 62.300 0.272 0.000 0.931 19 V CB 1.736 33.634 31.823 0.125 0.000 1.010 19 V HN 1.002 nan 8.190 nan 0.000 0.433 20 A N 4.215 127.036 122.820 0.002 0.000 2.274 20 A HA 0.841 5.160 4.320 -0.002 0.000 0.309 20 A C -0.739 176.672 177.584 -0.288 0.000 1.226 20 A CA -0.385 51.478 52.037 -0.290 0.000 0.853 20 A CB 0.061 18.522 19.000 -0.898 0.000 1.146 20 A HN 0.788 nan 8.150 nan 0.000 0.518 21 F N 1.586 121.499 119.950 -0.061 0.000 2.450 21 F HA 0.342 4.867 4.527 -0.002 0.000 0.328 21 F C 1.622 177.381 175.800 -0.068 0.000 1.068 21 F CA -0.433 57.535 58.000 -0.053 0.000 1.007 21 F CB 1.474 40.480 39.000 0.010 0.000 1.251 21 F HN 0.315 nan 8.300 nan 0.000 0.492 22 V N 1.342 121.329 119.914 0.122 0.000 2.392 22 V HA -0.230 3.889 4.120 -0.002 0.000 0.249 22 V C 1.875 178.122 176.094 0.256 0.000 1.059 22 V CA 2.421 64.776 62.300 0.091 0.000 1.051 22 V CB -0.947 30.920 31.823 0.074 0.000 0.658 22 V HN 0.988 nan 8.190 nan 0.000 0.455 23 G N -2.057 106.880 108.800 0.227 0.000 3.324 23 G HA2 0.559 4.518 3.960 -0.002 0.000 0.251 23 G HA3 0.559 4.518 3.960 -0.002 0.000 0.251 23 G C 0.325 175.345 174.900 0.201 0.000 1.072 23 G CA 0.678 45.899 45.100 0.201 0.000 0.787 23 G HN 0.795 nan 8.290 nan 0.000 0.537 24 G N -0.891 108.063 108.800 0.257 0.000 2.393 24 G HA2 0.459 4.418 3.960 -0.002 0.000 0.264 24 G HA3 0.459 4.418 3.960 -0.002 0.000 0.264 24 G C -1.363 173.775 174.900 0.395 0.000 1.221 24 G CA -0.077 45.181 45.100 0.262 0.000 0.912 24 G HN 0.262 nan 8.290 nan 0.000 0.483 25 T N -0.782 113.986 114.554 0.357 0.000 2.906 25 T HA 0.808 5.157 4.350 -0.002 0.000 0.295 25 T C 0.038 174.992 174.700 0.424 0.000 1.075 25 T CA 0.174 62.568 62.100 0.490 0.000 1.005 25 T CB 1.837 70.956 68.868 0.418 0.000 1.136 25 T HN 1.511 nan 8.240 nan 0.000 0.498 26 G N -0.364 108.759 108.800 0.538 0.000 2.727 26 G HA2 0.716 4.675 3.960 -0.002 0.000 0.289 26 G HA3 0.716 4.675 3.960 -0.002 0.000 0.289 26 G C -1.875 173.233 174.900 0.346 0.000 1.418 26 G CA -0.648 44.722 45.100 0.449 0.000 0.818 26 G HN 0.754 nan 8.290 nan 0.000 0.486 27 V N -0.352 119.728 119.914 0.278 0.000 2.841 27 V HA 0.658 4.777 4.120 -0.002 0.000 0.310 27 V C -0.760 175.448 176.094 0.189 0.000 1.090 27 V CA -0.643 61.783 62.300 0.211 0.000 0.930 27 V CB 1.993 33.917 31.823 0.167 0.000 1.014 27 V HN 0.677 nan 8.190 nan 0.000 0.425 28 V N 6.805 126.824 119.914 0.175 0.000 2.498 28 V HA 0.293 4.412 4.120 -0.002 0.000 0.279 28 V C 0.928 177.087 176.094 0.108 0.000 1.048 28 V CA 0.614 63.028 62.300 0.191 0.000 0.967 28 V CB 1.296 33.266 31.823 0.244 0.000 0.988 28 V HN 0.977 nan 8.190 nan 0.000 0.473 29 V N 1.177 121.104 119.914 0.023 0.000 3.548 29 V HA 0.800 4.919 4.120 -0.002 0.000 0.279 29 V C 0.590 176.528 176.094 -0.259 0.000 1.446 29 V CA 0.747 62.970 62.300 -0.129 0.000 1.023 29 V CB 0.128 31.836 31.823 -0.193 0.000 0.820 29 V HN 1.029 nan 8.190 nan 0.000 0.438 30 G N 0.104 108.664 108.800 -0.399 0.000 2.430 30 G HA2 0.348 4.307 3.960 -0.002 0.000 0.300 30 G HA3 0.348 4.307 3.960 -0.002 0.000 0.300 30 G C -1.175 173.208 174.900 -0.861 0.000 1.330 30 G CA -0.536 43.982 45.100 -0.970 0.000 0.813 30 G HN 0.276 nan 8.290 nan 0.000 0.487 31 K N 0.875 120.813 120.400 -0.770 0.000 2.404 31 K HA -0.049 4.270 4.320 -0.002 0.000 0.271 31 K C 0.459 177.051 176.600 -0.014 0.000 1.130 31 K CA 1.099 57.279 56.287 -0.178 0.000 1.181 31 K CB -0.299 32.150 32.500 -0.085 0.000 0.840 31 K HN 0.508 nan 8.250 nan 0.000 0.483 32 N N 1.699 120.497 118.700 0.164 0.000 2.708 32 N HA -0.161 4.578 4.740 -0.002 0.000 0.251 32 N C -1.229 174.220 175.510 -0.101 0.000 1.123 32 N CA 1.741 54.741 53.050 -0.084 0.000 0.739 32 N CB -1.270 37.153 38.487 -0.107 0.000 1.113 32 N HN 0.626 nan 8.380 nan 0.000 0.561 33 T N 0.811 115.379 114.554 0.023 0.000 2.840 33 T HA 0.717 5.066 4.350 -0.002 0.000 0.287 33 T C 0.389 175.101 174.700 0.020 0.000 0.991 33 T CA -0.416 61.680 62.100 -0.006 0.000 0.964 33 T CB 1.825 70.683 68.868 -0.015 0.000 0.954 33 T HN 0.052 nan 8.240 nan 0.000 0.438 34 I N 2.414 122.983 120.570 -0.003 0.000 2.569 34 I HA 0.555 4.724 4.170 -0.002 0.000 0.296 34 I C -0.537 175.626 176.117 0.076 0.000 1.028 34 I CA -1.154 60.208 61.300 0.104 0.000 1.082 34 I CB 2.227 40.346 38.000 0.197 0.000 1.264 34 I HN 0.268 nan 8.210 nan 0.000 0.429 35 V N 4.244 124.234 119.914 0.126 0.000 2.483 35 V HA 0.679 4.798 4.120 -0.002 0.000 0.295 35 V C 0.009 176.200 176.094 0.162 0.000 1.035 35 V CA -0.095 62.283 62.300 0.130 0.000 0.896 35 V CB 1.775 33.697 31.823 0.165 0.000 0.986 35 V HN 0.891 nan 8.190 nan 0.000 0.447 36 T N 3.038 117.649 114.554 0.096 0.000 2.645 36 T HA 0.372 4.721 4.350 -0.002 0.000 0.300 36 T C -0.875 173.832 174.700 0.013 0.000 1.210 36 T CA -0.685 61.424 62.100 0.016 0.000 1.034 36 T CB 1.550 70.272 68.868 -0.243 0.000 1.537 36 T HN 0.578 nan 8.240 nan 0.000 0.492 37 N N 1.149 119.813 118.700 -0.060 0.000 2.424 37 N HA 0.347 5.086 4.740 -0.002 0.000 0.257 37 N C 0.962 176.429 175.510 -0.071 0.000 1.250 37 N CA -0.254 52.787 53.050 -0.015 0.000 0.946 37 N CB 0.627 39.111 38.487 -0.005 0.000 1.175 37 N HN 0.518 nan 8.380 nan 0.000 0.477 38 K N 0.061 120.486 120.400 0.042 0.000 2.097 38 K HA -0.139 4.180 4.320 -0.002 0.000 0.205 38 K C 1.687 178.307 176.600 0.034 0.000 1.050 38 K CA 1.061 57.378 56.287 0.050 0.000 0.938 38 K CB -0.127 32.430 32.500 0.095 0.000 0.718 38 K HN 0.595 nan 8.250 nan 0.000 0.442 39 H N 0.145 119.221 119.070 0.010 0.000 2.470 39 H HA 0.035 4.590 4.556 -0.001 0.000 0.289 39 H C 1.779 177.092 175.328 -0.025 0.000 1.033 39 H CA 0.671 56.724 56.048 0.008 0.000 1.331 39 H CB -0.012 29.769 29.762 0.031 0.000 1.414 39 H HN 0.040 nan 8.280 nan 0.000 0.545 40 I N 1.997 122.198 120.570 -0.615 0.000 2.252 40 I HA -0.023 4.146 4.170 -0.002 0.000 0.245 40 I C 1.947 177.831 176.117 -0.389 0.000 1.102 40 I CA 0.700 61.689 61.300 -0.518 0.000 1.385 40 I CB -1.281 36.314 38.000 -0.676 0.000 1.064 40 I HN 0.229 nan 8.210 nan 0.000 0.414 49 N N 0.885 119.626 118.700 0.068 0.000 2.447 49 N HA 0.524 5.263 4.740 -0.002 0.000 0.263 49 N C 0.128 175.675 175.510 0.060 0.000 1.226 49 N CA 0.823 53.926 53.050 0.090 0.000 0.906 49 N CB 0.239 nan 38.487 nan 0.000 1.060 49 N HN 0.652 nan 8.380 nan 0.000 0.468 50 R N 0.609 121.127 120.500 0.030 0.000 2.673 50 R HA 0.676 5.015 4.340 -0.002 0.000 0.281 50 R C -1.610 174.612 176.300 -0.130 0.000 0.991 50 R CA -0.556 55.525 56.100 -0.031 0.000 0.896 50 R CB 2.327 32.605 30.300 -0.037 0.000 1.201 50 R HN 0.477 nan 8.270 nan 0.000 0.457 51 V N 1.578 121.393 119.914 -0.166 0.000 2.588 51 V HA 0.427 4.546 4.120 -0.002 0.000 0.304 51 V C -0.775 175.235 176.094 -0.141 0.000 1.042 51 V CA -0.517 61.584 62.300 -0.331 0.000 0.877 51 V CB 2.107 33.718 31.823 -0.354 0.000 0.996 51 V HN 0.750 nan 8.190 nan 0.000 0.425 52 S N 4.097 119.674 115.700 -0.206 0.000 2.456 52 S HA 0.742 5.211 4.470 -0.002 0.000 0.316 52 S C -0.038 174.557 174.600 -0.008 0.000 1.089 52 S CA -0.266 57.880 58.200 -0.091 0.000 1.101 52 S CB 1.168 64.247 63.200 -0.202 0.000 0.995 52 S HN 1.136 nan 8.310 nan 0.000 0.468 53 A N 4.622 127.487 122.820 0.076 0.000 2.347 53 A HA 0.467 4.786 4.320 -0.002 0.000 0.287 53 A C 0.525 177.922 177.584 -0.312 0.000 1.199 53 A CA 0.218 52.257 52.037 0.004 0.000 0.851 53 A CB -0.965 18.073 19.000 0.064 0.000 1.118 53 A HN 1.901 nan 8.150 nan 0.000 0.525 54 H N 0.289 119.468 119.070 0.181 0.000 2.557 54 H HA -0.244 4.311 4.556 -0.001 0.000 0.319 54 H C 0.148 175.615 175.328 0.232 0.000 1.102 54 H CA 1.078 57.255 56.048 0.215 0.000 1.126 54 H CB -2.489 27.341 29.762 0.114 0.000 1.498 54 H HN 0.817 nan 8.280 nan 0.000 0.411 55 H N 1.242 120.402 119.070 0.150 0.000 3.034 55 H HA 0.278 4.833 4.556 -0.002 0.000 0.324 55 H C 0.197 175.679 175.328 0.256 0.000 1.015 55 H CA 1.150 57.264 56.048 0.110 0.000 1.429 55 H CB 0.700 30.456 29.762 -0.010 0.000 1.429 55 H HN 0.758 nan 8.280 nan 0.000 0.585 56 S N 1.907 117.445 115.700 -0.270 0.000 2.638 56 S HA 0.191 4.660 4.470 -0.002 0.000 0.274 56 S C 1.009 175.454 174.600 -0.259 0.000 1.157 56 S CA -0.288 57.837 58.200 -0.124 0.000 0.826 56 S CB 1.320 64.485 63.200 -0.058 0.000 1.139 56 S HN 0.607 nan 8.310 nan 0.000 0.474 57 S N 0.130 115.758 115.700 -0.119 0.000 2.406 57 S HA 0.123 4.592 4.470 -0.002 0.000 0.228 57 S C 0.719 175.266 174.600 -0.088 0.000 1.020 57 S CA 0.385 58.537 58.200 -0.079 0.000 0.965 57 S CB -0.421 62.752 63.200 -0.044 0.000 0.798 57 S HN 0.724 nan 8.310 nan 0.000 0.488 58 K N -0.098 120.246 120.400 -0.093 0.000 2.346 58 K HA 0.784 5.103 4.320 -0.002 0.000 0.238 58 K C 0.356 176.918 176.600 -0.064 0.000 1.039 58 K CA -0.388 55.856 56.287 -0.070 0.000 0.861 58 K CB 0.684 33.148 32.500 -0.060 0.000 1.278 58 K HN 1.061 nan 8.250 nan 0.000 0.460 63 G N -0.846 107.935 108.800 -0.033 0.000 2.587 63 G HA2 0.202 4.161 3.960 -0.002 0.000 0.686 63 G HA3 0.202 4.161 3.960 -0.002 0.000 0.686 63 G C -1.218 173.537 174.900 -0.242 0.000 1.236 63 G CA -0.395 44.607 45.100 -0.163 0.000 0.820 63 G HN 0.914 nan 8.290 nan 0.000 0.645 64 N N -0.160 118.259 118.700 -0.469 0.000 2.399 64 N HA 0.678 5.417 4.740 -0.002 0.000 0.295 64 N C -1.208 173.961 175.510 -0.568 0.000 1.048 64 N CA -0.131 52.719 53.050 -0.333 0.000 0.886 64 N CB 1.659 40.020 38.487 -0.211 0.000 1.185 64 N HN 0.461 nan 8.380 nan 0.000 0.487 65 Y N -0.289 119.993 120.300 -0.029 0.000 2.512 65 Y HA 0.255 4.804 4.550 -0.001 0.000 0.348 65 Y C 0.011 175.889 175.900 -0.037 0.000 0.990 65 Y CA -1.051 57.039 58.100 -0.017 0.000 1.033 65 Y CB 1.581 40.028 38.460 -0.021 0.000 1.259 65 Y HN 0.304 nan 8.280 nan 0.000 0.461 66 D N 1.574 122.068 120.400 0.157 0.000 2.302 66 D HA 0.218 4.857 4.640 -0.002 0.000 0.248 66 D C -0.508 175.879 176.300 0.144 0.000 1.094 66 D CA -0.138 53.951 54.000 0.148 0.000 0.897 66 D CB 2.101 43.018 40.800 0.195 0.000 1.200 66 D HN 0.163 nan 8.370 nan 0.000 0.429 67 V N 3.178 123.147 119.914 0.091 0.000 2.470 67 V HA 0.001 4.120 4.120 -0.002 0.000 0.276 67 V C 1.663 177.774 176.094 0.028 0.000 1.040 67 V CA 0.064 62.388 62.300 0.040 0.000 1.008 67 V CB 1.340 33.207 31.823 0.073 0.000 0.990 67 V HN 0.532 nan 8.190 nan 0.000 0.477 68 K N 3.188 123.498 120.400 -0.150 0.000 2.044 68 K HA 0.016 4.335 4.320 -0.002 0.000 0.204 68 K C 0.260 176.829 176.600 -0.051 0.000 1.045 68 K CA 1.415 57.540 56.287 -0.270 0.000 0.951 68 K CB 0.364 32.466 32.500 -0.664 0.000 0.738 68 K HN 0.977 nan 8.250 nan 0.000 0.443 69 D N -0.724 119.673 120.400 -0.004 0.000 2.665 69 D HA 0.205 4.844 4.640 -0.002 0.000 0.287 69 D C -0.642 175.688 176.300 0.048 0.000 1.266 69 D CA -0.777 53.251 54.000 0.047 0.000 0.830 69 D CB 0.754 41.591 40.800 0.062 0.000 1.356 69 D HN 0.199 nan 8.370 nan 0.000 0.437 70 I N -2.435 118.159 120.570 0.041 0.000 2.785 70 I HA 0.818 4.987 4.170 -0.002 0.000 0.302 70 I C -1.472 174.663 176.117 0.032 0.000 1.069 70 I CA -1.216 60.086 61.300 0.004 0.000 1.045 70 I CB 2.318 40.327 38.000 0.015 0.000 1.236 70 I HN 0.219 nan 8.210 nan 0.000 0.429 71 V N 4.172 124.097 119.914 0.019 0.000 2.407 71 V HA 0.351 4.470 4.120 -0.002 0.000 0.291 71 V C -0.100 176.120 176.094 0.210 0.000 1.018 71 V CA -0.507 61.856 62.300 0.104 0.000 0.842 71 V CB 1.431 33.301 31.823 0.079 0.000 0.996 71 V HN 0.764 nan 8.190 nan 0.000 0.426 72 E N 2.828 123.135 120.200 0.179 0.000 2.313 72 E HA 0.204 4.553 4.350 -0.002 0.000 0.276 72 E C -0.885 175.827 176.600 0.187 0.000 1.031 72 E CA -0.548 55.953 56.400 0.168 0.000 0.857 72 E CB 1.303 31.049 29.700 0.077 0.000 1.040 72 E HN 0.622 nan 8.360 nan 0.000 0.408 73 Y N 5.390 125.640 120.300 -0.082 0.000 2.632 73 Y HA -0.015 4.534 4.550 -0.002 0.000 0.329 73 Y C -1.446 174.284 175.900 -0.283 0.000 1.174 73 Y CA -1.573 56.183 58.100 -0.573 0.000 1.469 73 Y CB 0.699 38.762 38.460 -0.662 0.000 1.242 73 Y HN 0.443 nan 8.280 nan 0.000 0.540 74 P HA -0.002 nan 4.420 nan 0.000 0.223 74 P C 0.586 177.654 177.300 -0.386 0.000 1.151 74 P CA 1.097 63.912 63.100 -0.475 0.000 0.787 74 P CB 0.212 31.652 31.700 -0.434 0.000 0.788 75 G N -0.344 108.134 108.800 -0.537 0.000 2.510 75 G HA2 0.364 4.322 3.960 -0.002 0.000 0.280 75 G HA3 0.364 4.322 3.960 -0.002 0.000 0.280 75 G C 1.433 176.382 174.900 0.082 0.000 1.386 75 G CA 0.387 45.435 45.100 -0.087 0.000 1.047 75 G HN 0.158 nan 8.290 nan 0.000 0.527 76 K N -0.898 119.555 120.400 0.088 0.000 2.288 76 K HA 0.137 4.456 4.320 -0.002 0.000 0.201 76 K C 1.081 177.691 176.600 0.016 0.000 1.048 76 K CA 1.375 57.684 56.287 0.035 0.000 0.956 76 K CB -0.472 32.033 32.500 0.009 0.000 0.746 76 K HN 0.583 nan 8.250 nan 0.000 0.461 77 E N 1.578 121.805 120.200 0.045 0.000 2.414 77 E HA 0.086 4.435 4.350 -0.002 0.000 0.263 77 E C -0.434 176.129 176.600 -0.061 0.000 1.000 77 E CA -0.072 56.281 56.400 -0.078 0.000 0.914 77 E CB 0.966 30.545 29.700 -0.202 0.000 0.948 77 E HN 0.318 nan 8.360 nan 0.000 0.444 78 D N 3.075 123.384 120.400 -0.153 0.000 2.608 78 D HA 0.133 4.772 4.640 -0.002 0.000 0.224 78 D C -1.407 174.919 176.300 0.044 0.000 1.123 78 D CA -0.209 53.761 54.000 -0.050 0.000 1.030 78 D CB -0.419 40.324 40.800 -0.094 0.000 1.093 78 D HN 0.129 nan 8.370 nan 0.000 0.497 79 L N 1.523 122.784 121.223 0.064 0.000 2.436 79 L HA 0.785 5.124 4.340 -0.002 0.000 0.268 79 L C -1.704 175.257 176.870 0.150 0.000 0.974 79 L CA -0.603 54.303 54.840 0.111 0.000 0.826 79 L CB 1.947 44.032 42.059 0.044 0.000 1.291 79 L HN 0.104 nan 8.230 nan 0.000 0.406 80 A N 5.064 127.975 122.820 0.152 0.000 2.515 80 A HA 0.819 5.138 4.320 -0.002 0.000 0.298 80 A C -1.520 176.129 177.584 0.109 0.000 1.059 80 A CA -0.557 51.571 52.037 0.152 0.000 0.698 80 A CB 1.295 20.333 19.000 0.063 0.000 1.289 80 A HN 0.516 nan 8.150 nan 0.000 0.404 81 I N 1.957 122.570 120.570 0.072 0.000 2.353 81 I HA 0.425 4.594 4.170 -0.002 0.000 0.293 81 I C -0.384 175.615 176.117 -0.198 0.000 0.992 81 I CA -0.580 60.655 61.300 -0.109 0.000 1.268 81 I CB 1.147 38.990 38.000 -0.261 0.000 1.387 81 I HN 0.281 nan 8.210 nan 0.000 0.478 82 V N 6.201 125.995 119.914 -0.200 0.000 2.409 82 V HA 0.323 4.442 4.120 -0.002 0.000 0.291 82 V C -0.114 175.811 176.094 -0.283 0.000 1.020 82 V CA -0.740 61.467 62.300 -0.155 0.000 0.848 82 V CB 1.452 33.330 31.823 0.091 0.000 0.990 82 V HN 0.568 nan 8.190 nan 0.000 0.430 83 H N 3.545 122.564 119.070 -0.085 0.000 2.527 83 H HA 0.558 5.113 4.556 -0.003 0.000 0.321 83 H C -0.033 175.150 175.328 -0.241 0.000 1.087 83 H CA -0.270 55.674 56.048 -0.173 0.000 1.337 83 H CB 2.053 31.711 29.762 -0.174 0.000 1.440 83 H HN 0.575 nan 8.280 nan 0.000 0.490 84 V N 0.618 120.386 119.914 -0.244 0.000 2.850 84 V HA 0.309 4.428 4.120 -0.002 0.000 0.315 84 V C 0.455 176.367 176.094 -0.304 0.000 1.064 84 V CA -1.026 61.080 62.300 -0.322 0.000 0.979 84 V CB 1.803 33.285 31.823 -0.567 0.000 1.039 84 V HN 0.680 nan 8.190 nan 0.000 0.452 85 H N 1.476 120.504 119.070 -0.070 0.000 2.764 85 H HA 0.163 4.718 4.556 -0.002 0.000 0.341 85 H C 0.870 176.218 175.328 0.033 0.000 1.072 85 H CA 0.882 56.923 56.048 -0.012 0.000 1.444 85 H CB 1.680 31.456 29.762 0.024 0.000 1.458 85 H HN 0.991 nan 8.280 nan 0.000 0.572 86 E N 2.183 122.480 120.200 0.163 0.000 2.110 86 E HA -0.086 4.263 4.350 -0.002 0.000 0.193 86 E C -0.175 176.624 176.600 0.331 0.000 0.988 86 E CA 0.817 57.331 56.400 0.189 0.000 0.804 86 E CB 0.364 30.154 29.700 0.150 0.000 0.745 86 E HN 0.450 nan 8.360 nan 0.000 0.458 87 T N 1.123 115.839 114.554 0.269 0.000 2.767 87 T HA 0.197 4.546 4.350 -0.002 0.000 0.288 87 T C -0.054 174.744 174.700 0.162 0.000 0.963 87 T CA -0.341 61.892 62.100 0.223 0.000 1.019 87 T CB 1.514 70.448 68.868 0.111 0.000 0.923 87 T HN 0.223 nan 8.240 nan 0.000 0.468 88 S N 2.473 118.188 115.700 0.026 0.000 2.626 88 S HA 0.096 4.565 4.470 -0.002 0.000 0.257 88 S C 1.770 176.236 174.600 -0.222 0.000 1.288 88 S CA -0.269 57.694 58.200 -0.396 0.000 0.980 88 S CB 0.300 63.047 63.200 -0.755 0.000 0.975 88 S HN 0.598 nan 8.310 nan 0.000 0.577 89 T N 0.788 115.180 114.554 -0.270 0.000 2.759 89 T HA -0.098 4.251 4.350 -0.002 0.000 0.269 89 T C 1.381 176.009 174.700 -0.120 0.000 1.042 89 T CA 1.742 63.747 62.100 -0.159 0.000 1.140 89 T CB -0.589 68.187 68.868 -0.152 0.000 0.864 89 T HN 0.807 nan 8.240 nan 0.000 0.455 90 E N -0.171 119.947 120.200 -0.136 0.000 2.501 90 E HA 0.302 4.651 4.350 -0.002 0.000 0.200 90 E C 1.193 177.757 176.600 -0.061 0.000 1.016 90 E CA 0.618 56.966 56.400 -0.087 0.000 0.921 90 E CB 0.086 29.736 29.700 -0.083 0.000 1.034 90 E HN 0.487 nan 8.360 nan 0.000 0.468 91 G N 0.988 109.753 108.800 -0.059 0.000 2.144 91 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.218 91 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.218 91 G C -0.167 174.744 174.900 0.017 0.000 0.988 91 G CA 0.014 45.104 45.100 -0.015 0.000 0.659 91 G HN 0.175 nan 8.290 nan 0.000 0.522 92 L N 0.801 122.031 121.223 0.012 0.000 2.418 92 L HA 0.478 4.817 4.340 -0.002 0.000 0.265 92 L C 0.729 177.728 176.870 0.216 0.000 1.143 92 L CA -0.485 54.409 54.840 0.090 0.000 0.809 92 L CB 0.986 43.096 42.059 0.085 0.000 1.124 92 L HN 0.330 nan 8.230 nan 0.000 0.456 93 N N 0.591 119.419 118.700 0.213 0.000 2.414 93 N HA 0.062 4.801 4.740 -0.002 0.000 0.256 93 N C 0.916 176.600 175.510 0.289 0.000 1.029 93 N CA -0.314 52.884 53.050 0.247 0.000 0.948 93 N CB 0.380 38.952 38.487 0.142 0.000 1.102 93 N HN 0.490 nan 8.380 nan 0.000 0.496 94 F N 4.226 124.274 119.950 0.163 0.000 2.085 94 F HA -0.294 4.232 4.527 -0.001 0.000 0.299 94 F C 1.280 177.035 175.800 -0.075 0.000 1.096 94 F CA 1.977 59.834 58.000 -0.240 0.000 1.227 94 F CB -0.201 38.522 39.000 -0.461 0.000 0.983 94 F HN 0.646 nan 8.300 nan 0.000 0.482 95 N N -0.590 118.143 118.700 0.055 0.000 2.457 95 N HA -0.062 4.677 4.740 -0.002 0.000 0.180 95 N C 1.110 176.554 175.510 -0.109 0.000 1.050 95 N CA 0.587 53.634 53.050 -0.006 0.000 0.906 95 N CB -0.045 38.550 38.487 0.181 0.000 0.968 95 N HN 0.310 nan 8.380 nan 0.000 0.445 96 K N -0.050 120.316 120.400 -0.056 0.000 2.404 96 K HA 0.168 4.487 4.320 -0.002 0.000 0.194 96 K C 0.370 176.926 176.600 -0.073 0.000 1.023 96 K CA 0.306 56.557 56.287 -0.060 0.000 1.094 96 K CB 0.411 32.908 32.500 -0.003 0.000 0.841 96 K HN 0.231 nan 8.250 nan 0.000 0.523 97 N N 0.808 119.444 118.700 -0.106 0.000 2.181 97 N HA 0.021 4.760 4.740 -0.002 0.000 0.207 97 N C 0.226 175.687 175.510 -0.082 0.000 1.182 97 N CA 0.224 53.257 53.050 -0.029 0.000 0.893 97 N CB 1.357 39.898 38.487 0.090 0.000 1.032 97 N HN -0.004 nan 8.380 nan 0.000 0.513 98 V N -1.144 118.585 119.914 -0.307 0.000 3.158 98 V HA 0.791 4.910 4.120 -0.002 0.000 0.315 98 V C 0.117 176.000 176.094 -0.351 0.000 1.148 98 V CA -0.762 61.341 62.300 -0.328 0.000 1.042 98 V CB 1.596 33.077 31.823 -0.570 0.000 1.101 98 V HN 0.086 nan 8.190 nan 0.000 0.448 99 S N -0.305 115.222 115.700 -0.289 0.000 2.638 99 S HA 0.702 5.171 4.470 -0.002 0.000 0.302 99 S C -1.125 173.373 174.600 -0.169 0.000 1.096 99 S CA -0.738 57.254 58.200 -0.346 0.000 0.953 99 S CB 1.406 64.456 63.200 -0.249 0.000 1.107 99 S HN 0.748 nan 8.310 nan 0.000 0.503 100 Y N 0.938 121.175 120.300 -0.105 0.000 2.404 100 Y HA 0.314 4.862 4.550 -0.004 0.000 0.344 100 Y C 0.693 176.519 175.900 -0.123 0.000 0.970 100 Y CA -1.032 57.007 58.100 -0.101 0.000 1.180 100 Y CB 0.831 39.237 38.460 -0.090 0.000 1.138 100 Y HN 0.550 nan 8.280 nan 0.000 0.510 101 T N 3.322 117.887 114.554 0.019 0.000 2.888 101 T HA 0.035 4.384 4.350 -0.002 0.000 0.301 101 T C 0.348 174.957 174.700 -0.152 0.000 1.001 101 T CA -0.537 61.528 62.100 -0.059 0.000 1.147 101 T CB 0.200 69.039 68.868 -0.048 0.000 0.931 101 T HN 0.334 nan 8.240 nan 0.000 0.541 102 K N 2.621 122.951 120.400 -0.117 0.000 2.202 102 K HA 0.316 4.635 4.320 -0.002 0.000 0.264 102 K C 0.112 176.628 176.600 -0.140 0.000 1.010 102 K CA -0.548 55.648 56.287 -0.152 0.000 0.940 102 K CB 0.251 32.728 32.500 -0.037 0.000 0.983 102 K HN 0.517 nan 8.250 nan 0.000 0.475 103 F N 0.819 120.792 119.950 0.038 0.000 2.459 103 F HA 0.375 4.902 4.527 -0.001 0.000 0.346 103 F C 1.337 177.148 175.800 0.018 0.000 1.128 103 F CA -0.508 57.517 58.000 0.042 0.000 1.268 103 F CB 0.585 39.606 39.000 0.035 0.000 1.161 103 F HN 0.618 nan 8.300 nan 0.000 0.583 104 A N 1.500 124.452 122.820 0.220 0.000 2.351 104 A HA 0.110 4.429 4.320 -0.002 0.000 0.257 104 A C 0.019 177.654 177.584 0.086 0.000 1.087 104 A CA -0.580 51.519 52.037 0.103 0.000 0.798 104 A CB 0.153 19.180 19.000 0.046 0.000 1.033 104 A HN 0.726 nan 8.150 nan 0.000 0.488 105 D N 1.010 121.446 120.400 0.060 0.000 2.745 105 D HA 0.403 5.042 4.640 -0.002 0.000 0.229 105 D C 1.184 177.514 176.300 0.049 0.000 1.088 105 D CA 1.675 55.704 54.000 0.048 0.000 1.054 105 D CB -1.158 39.668 40.800 0.044 0.000 1.132 105 D HN 1.074 nan 8.370 nan 0.000 0.464 106 G N 0.805 109.619 108.800 0.023 0.000 2.692 106 G HA2 0.172 4.131 3.960 -0.002 0.000 0.248 106 G HA3 0.172 4.131 3.960 -0.002 0.000 0.248 106 G C -0.204 174.772 174.900 0.126 0.000 1.340 106 G CA -0.223 44.920 45.100 0.072 0.000 0.896 106 G HN 1.065 nan 8.290 nan 0.000 0.570 107 A N -2.304 120.689 122.820 0.288 0.000 2.581 107 A HA 1.189 5.508 4.320 -0.002 0.000 0.290 107 A C -0.192 177.476 177.584 0.140 0.000 1.119 107 A CA 0.792 52.943 52.037 0.191 0.000 0.670 107 A CB 0.701 19.812 19.000 0.185 0.000 1.280 107 A HN 2.571 nan 8.150 nan 0.000 0.425 108 K N -0.209 120.230 120.400 0.065 0.000 2.435 108 K HA 0.761 5.080 4.320 -0.002 0.000 0.251 108 K C -0.427 176.178 176.600 0.009 0.000 0.954 108 K CA -0.273 56.024 56.287 0.016 0.000 0.820 108 K CB 1.176 33.685 32.500 0.015 0.000 1.292 108 K HN 1.594 nan 8.250 nan 0.000 0.436 109 V N 3.411 123.318 119.914 -0.011 0.000 2.694 109 V HA 0.062 4.181 4.120 -0.002 0.000 0.306 109 V C 1.209 177.316 176.094 0.021 0.000 1.054 109 V CA 1.128 63.434 62.300 0.009 0.000 1.161 109 V CB 0.392 32.220 31.823 0.007 0.000 0.916 109 V HN 1.070 nan 8.190 nan 0.000 0.490 110 K N 0.129 120.548 120.400 0.032 0.000 3.573 110 K HA -0.141 4.178 4.320 -0.002 0.000 0.280 110 K C 0.074 176.689 176.600 0.024 0.000 1.257 110 K CA 1.061 57.365 56.287 0.029 0.000 0.990 110 K CB -0.701 31.813 32.500 0.023 0.000 1.297 110 K HN 0.831 nan 8.250 nan 0.000 0.488 111 D N 1.774 122.188 120.400 0.023 0.000 2.455 111 D HA 0.026 4.665 4.640 -0.002 0.000 0.241 111 D C 0.339 176.646 176.300 0.013 0.000 1.138 111 D CA 0.337 54.346 54.000 0.016 0.000 0.877 111 D CB 0.558 41.369 40.800 0.017 0.000 1.187 111 D HN -0.012 nan 8.370 nan 0.000 0.451 112 R N 2.052 122.554 120.500 0.005 0.000 2.340 112 R HA 0.383 4.722 4.340 -0.002 0.000 0.300 112 R C 0.068 176.362 176.300 -0.011 0.000 1.069 112 R CA -0.445 55.657 56.100 0.004 0.000 0.984 112 R CB 0.120 30.422 30.300 0.003 0.000 1.003 112 R HN 0.439 nan 8.270 nan 0.000 0.459 113 I N -1.766 118.795 120.570 -0.015 0.000 3.239 113 I HA 0.623 4.792 4.170 -0.002 0.000 0.314 113 I C -0.198 175.906 176.117 -0.023 0.000 1.126 113 I CA -0.890 60.382 61.300 -0.047 0.000 0.973 113 I CB 2.181 40.105 38.000 -0.126 0.000 1.252 113 I HN 0.507 nan 8.210 nan 0.000 0.463 114 S N 1.053 116.737 115.700 -0.028 0.000 2.570 114 S HA 0.915 5.384 4.470 -0.002 0.000 0.286 114 S C -1.033 173.550 174.600 -0.029 0.000 1.099 114 S CA -0.703 57.505 58.200 0.013 0.000 0.913 114 S CB 1.716 64.962 63.200 0.077 0.000 1.085 114 S HN 0.693 nan 8.310 nan 0.000 0.480 115 V N 2.272 122.195 119.914 0.013 0.000 2.495 115 V HA 0.570 4.688 4.120 -0.002 0.000 0.298 115 V C -0.696 175.442 176.094 0.072 0.000 1.031 115 V CA -0.639 61.670 62.300 0.015 0.000 0.871 115 V CB 1.280 33.135 31.823 0.052 0.000 0.988 115 V HN 0.909 nan 8.190 nan 0.000 0.432 116 I N 3.617 124.228 120.570 0.068 0.000 2.436 116 I HA 0.879 5.048 4.170 -0.002 0.000 0.289 116 I C 0.568 176.710 176.117 0.042 0.000 1.010 116 I CA -0.023 61.321 61.300 0.074 0.000 1.098 116 I CB 1.889 39.952 38.000 0.105 0.000 1.266 116 I HN 0.844 nan 8.210 nan 0.000 0.434 117 G N 4.120 112.899 108.800 -0.036 0.000 2.435 117 G HA2 0.341 4.300 3.960 -0.002 0.000 0.296 117 G HA3 0.341 4.300 3.960 -0.002 0.000 0.296 117 G C -1.975 172.774 174.900 -0.251 0.000 1.240 117 G CA -0.387 44.661 45.100 -0.088 0.000 0.872 117 G HN 0.301 nan 8.290 nan 0.000 0.480 118 Y N 1.997 122.453 120.300 0.259 0.000 2.562 118 Y HA 0.393 4.941 4.550 -0.002 0.000 0.363 118 Y C -2.091 173.928 175.900 0.197 0.000 0.991 118 Y CA -1.947 56.321 58.100 0.281 0.000 1.121 118 Y CB 1.440 40.088 38.460 0.314 0.000 1.159 118 Y HN 0.154 nan 8.280 nan 0.000 0.651 119 P HA -0.029 nan 4.420 nan 0.000 0.267 119 P C 0.268 177.607 177.300 0.064 0.000 1.209 119 P CA 0.361 63.519 63.100 0.096 0.000 0.763 119 P CB 1.016 32.706 31.700 -0.017 0.000 0.816 120 K N 1.874 122.294 120.400 0.032 0.000 3.071 120 K HA -0.165 4.154 4.320 -0.002 0.000 0.265 120 K C 1.695 178.253 176.600 -0.069 0.000 1.060 120 K CA 1.104 57.382 56.287 -0.014 0.000 0.767 120 K CB -2.562 29.922 32.500 -0.027 0.000 1.241 120 K HN 0.894 nan 8.250 nan 0.000 0.486 121 G N 0.304 109.042 108.800 -0.103 0.000 2.556 121 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.220 121 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.220 121 G C 1.572 175.864 174.900 -1.013 0.000 1.156 121 G CA 1.192 45.989 45.100 -0.505 0.000 0.766 121 G HN 1.054 nan 8.290 nan 0.000 0.583 122 A N 0.275 122.707 122.820 -0.647 0.000 2.168 122 A HA 0.096 4.415 4.320 -0.002 0.000 0.215 122 A C 2.119 179.596 177.584 -0.179 0.000 1.152 122 A CA 1.629 53.431 52.037 -0.391 0.000 0.716 122 A CB -0.181 18.771 19.000 -0.079 0.000 0.794 122 A HN 0.651 nan 8.150 nan 0.000 0.465 123 Q N -1.283 118.430 119.800 -0.145 0.000 2.159 123 Q HA 0.089 4.428 4.340 -0.002 0.000 0.217 123 Q C 0.676 176.667 176.000 -0.015 0.000 0.818 123 Q CA 0.728 56.501 55.803 -0.050 0.000 1.008 123 Q CB -0.221 28.503 28.738 -0.022 0.000 1.148 123 Q HN 0.472 nan 8.270 nan 0.000 0.491 124 T N -2.221 112.316 114.554 -0.029 0.000 3.084 124 T HA 0.269 4.618 4.350 -0.002 0.000 0.270 124 T C 0.230 174.987 174.700 0.094 0.000 1.008 124 T CA -0.407 61.740 62.100 0.077 0.000 0.900 124 T CB -0.019 68.974 68.868 0.209 0.000 1.084 124 T HN 0.279 nan 8.240 nan 0.000 0.538 125 K N 0.963 121.391 120.400 0.046 0.000 3.117 125 K HA -0.216 4.103 4.320 -0.002 0.000 0.269 125 K C -0.921 175.855 176.600 0.294 0.000 1.098 125 K CA 0.543 56.930 56.287 0.167 0.000 0.785 125 K CB -2.708 29.901 32.500 0.181 0.000 1.242 125 K HN 0.587 nan 8.250 nan 0.000 0.491 126 Y N -1.425 118.955 120.300 0.134 0.000 3.168 126 Y HA -0.300 4.249 4.550 -0.002 0.000 0.207 126 Y C 0.411 176.595 175.900 0.473 0.000 1.280 126 Y CA 1.045 59.258 58.100 0.189 0.000 1.235 126 Y CB -1.457 36.857 38.460 -0.243 0.000 1.370 126 Y HN 0.198 nan 8.280 nan 0.000 0.537 127 K N 0.669 121.319 120.400 0.417 0.000 2.382 127 K HA 0.275 4.594 4.320 -0.002 0.000 0.275 127 K C 0.586 177.254 176.600 0.114 0.000 1.009 127 K CA -0.311 56.082 56.287 0.176 0.000 0.970 127 K CB 0.627 33.081 32.500 -0.075 0.000 0.934 127 K HN 0.347 nan 8.250 nan 0.000 0.479 128 M N 3.704 123.205 119.600 -0.164 0.000 2.233 128 M HA 0.313 4.792 4.480 -0.002 0.000 0.355 128 M C -1.454 174.512 176.300 -0.556 0.000 1.191 128 M CA -0.180 54.868 55.300 -0.421 0.000 1.101 128 M CB 0.403 32.805 32.600 -0.331 0.000 1.592 128 M HN 0.408 nan 8.290 nan 0.000 0.461 129 F N 2.254 122.104 119.950 -0.168 0.000 2.551 129 F HA 0.428 4.954 4.527 -0.001 0.000 0.316 129 F C -0.301 175.468 175.800 -0.050 0.000 1.089 129 F CA -0.688 57.268 58.000 -0.075 0.000 0.915 129 F CB 1.869 40.862 39.000 -0.011 0.000 1.186 129 F HN 0.517 nan 8.300 nan 0.000 0.456 130 E N 1.273 121.570 120.200 0.160 0.000 2.171 130 E HA 0.513 4.862 4.350 -0.002 0.000 0.271 130 E C -1.381 175.312 176.600 0.156 0.000 0.916 130 E CA -0.445 56.042 56.400 0.144 0.000 0.774 130 E CB 1.614 31.398 29.700 0.139 0.000 1.128 130 E HN 0.492 nan 8.360 nan 0.000 0.403 131 S N 3.058 118.843 115.700 0.143 0.000 2.519 131 S HA 0.433 4.902 4.470 -0.002 0.000 0.309 131 S C -0.678 173.990 174.600 0.114 0.000 1.100 131 S CA -0.618 57.666 58.200 0.141 0.000 1.059 131 S CB 1.078 64.383 63.200 0.175 0.000 1.008 131 S HN 0.571 nan 8.310 nan 0.000 0.478 132 T N 1.879 116.492 114.554 0.099 0.000 2.929 132 T HA 0.914 5.263 4.350 -0.002 0.000 0.284 132 T C 0.489 175.239 174.700 0.083 0.000 1.014 132 T CA -0.272 61.875 62.100 0.078 0.000 1.051 132 T CB 1.378 70.284 68.868 0.063 0.000 1.028 132 T HN 1.031 nan 8.240 nan 0.000 0.485 133 G N 0.381 109.223 108.800 0.071 0.000 2.427 133 G HA2 0.571 4.530 3.960 -0.002 0.000 0.306 133 G HA3 0.571 4.530 3.960 -0.002 0.000 0.306 133 G C -1.340 173.601 174.900 0.068 0.000 1.280 133 G CA -0.810 44.340 45.100 0.085 0.000 0.837 133 G HN 0.869 nan 8.290 nan 0.000 0.482 134 T N 0.490 115.096 114.554 0.087 0.000 2.893 134 T HA 0.570 4.919 4.350 -0.002 0.000 0.291 134 T C -0.003 174.765 174.700 0.114 0.000 1.028 134 T CA -0.332 61.812 62.100 0.073 0.000 0.995 134 T CB 1.659 70.561 68.868 0.056 0.000 1.051 134 T HN 0.482 nan 8.240 nan 0.000 0.470 135 I N 3.170 123.795 120.570 0.091 0.000 2.452 135 I HA 0.126 4.294 4.170 -0.002 0.000 0.287 135 I C 0.967 177.145 176.117 0.102 0.000 1.079 135 I CA -0.288 61.083 61.300 0.119 0.000 1.387 135 I CB 0.490 38.535 38.000 0.075 0.000 1.404 135 I HN 0.623 nan 8.210 nan 0.000 0.522 136 N N 4.168 122.944 118.700 0.126 0.000 2.368 136 N HA 0.033 4.772 4.740 -0.002 0.000 0.178 136 N C 0.100 175.727 175.510 0.195 0.000 1.076 136 N CA 0.498 53.622 53.050 0.124 0.000 0.889 136 N CB 0.500 39.048 38.487 0.101 0.000 1.040 136 N HN 0.607 nan 8.380 nan 0.000 0.463 137 H N -0.339 118.771 119.070 0.067 0.000 3.129 137 H HA 0.355 4.911 4.556 -0.001 0.000 0.342 137 H C -1.625 173.728 175.328 0.042 0.000 1.092 137 H CA -0.378 55.720 56.048 0.084 0.000 1.310 137 H CB 1.329 31.197 29.762 0.177 0.000 1.932 137 H HN -0.174 nan 8.280 nan 0.000 0.507 138 I N 3.378 123.652 120.570 -0.493 0.000 2.499 138 I HA 0.189 4.358 4.170 -0.002 0.000 0.288 138 I C -0.481 175.315 176.117 -0.536 0.000 1.048 138 I CA -0.462 60.556 61.300 -0.470 0.000 1.062 138 I CB 2.055 39.741 38.000 -0.524 0.000 1.238 138 I HN 0.404 nan 8.210 nan 0.000 0.426 139 S N 4.421 119.970 115.700 -0.250 0.000 2.775 139 S HA 0.690 5.159 4.470 -0.002 0.000 0.277 139 S C 0.235 174.856 174.600 0.035 0.000 1.156 139 S CA 0.324 58.474 58.200 -0.082 0.000 1.081 139 S CB 0.767 64.030 63.200 0.105 0.000 1.054 139 S HN 1.157 nan 8.310 nan 0.000 0.482 140 G N 3.986 112.772 108.800 -0.024 0.000 2.591 140 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.298 140 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.298 140 G C 0.915 175.880 174.900 0.108 0.000 1.195 140 G CA 1.068 46.194 45.100 0.043 0.000 0.989 140 G HN 1.704 nan 8.290 nan 0.000 0.551 141 T N -1.687 112.964 114.554 0.163 0.000 3.169 141 T HA 0.497 4.846 4.350 -0.002 0.000 0.250 141 T C 0.459 175.318 174.700 0.265 0.000 1.111 141 T CA 1.011 63.240 62.100 0.215 0.000 1.010 141 T CB -0.050 68.884 68.868 0.111 0.000 0.984 141 T HN 0.962 nan 8.240 nan 0.000 0.537 142 F N 3.298 123.317 119.950 0.115 0.000 2.420 142 F HA 0.680 5.206 4.527 -0.001 0.000 0.342 142 F C -0.440 175.476 175.800 0.193 0.000 1.113 142 F CA -1.714 56.396 58.000 0.183 0.000 1.059 142 F CB 1.377 40.479 39.000 0.170 0.000 1.128 142 F HN 0.178 nan 8.300 nan 0.000 0.475 143 M N 4.265 123.578 119.600 -0.478 0.000 2.550 143 M HA 0.565 5.044 4.480 -0.002 0.000 0.292 143 M C -1.849 174.180 176.300 -0.452 0.000 1.221 143 M CA -0.775 54.333 55.300 -0.320 0.000 0.873 143 M CB 2.397 35.027 32.600 0.051 0.000 1.727 143 M HN 0.646 nan 8.290 nan 0.000 0.459 144 E N 2.355 122.490 120.200 -0.108 0.000 2.238 144 E HA 0.777 5.126 4.350 -0.002 0.000 0.267 144 E C -2.029 174.590 176.600 0.031 0.000 0.887 144 E CA -0.692 55.639 56.400 -0.114 0.000 0.769 144 E CB 2.080 31.843 29.700 0.105 0.000 1.187 144 E HN 0.688 nan 8.360 nan 0.000 0.416 145 F N 0.865 120.719 119.950 -0.159 0.000 2.686 145 F HA 0.423 4.950 4.527 -0.000 0.000 0.311 145 F C -0.382 175.335 175.800 -0.139 0.000 1.128 145 F CA -1.002 56.934 58.000 -0.107 0.000 0.946 145 F CB 0.914 39.865 39.000 -0.081 0.000 1.336 145 F HN 0.281 nan 8.300 nan 0.000 0.457 146 D N 0.194 120.653 120.400 0.099 0.000 2.440 146 D HA 0.334 4.973 4.640 -0.002 0.000 0.216 146 D C 0.294 176.640 176.300 0.076 0.000 1.150 146 D CA -0.101 53.898 54.000 -0.002 0.000 0.832 146 D CB 0.118 40.920 40.800 0.003 0.000 0.992 146 D HN 0.820 nan 8.370 nan 0.000 0.502 147 A N 0.748 123.689 122.820 0.202 0.000 2.546 147 A HA 0.191 4.510 4.320 -0.002 0.000 0.243 147 A C -0.239 177.429 177.584 0.141 0.000 1.063 147 A CA -0.382 51.770 52.037 0.193 0.000 0.757 147 A CB -0.428 18.713 19.000 0.234 0.000 0.991 147 A HN 0.387 nan 8.150 nan 0.000 0.503 148 Y N 2.216 122.528 120.300 0.021 0.000 2.811 148 Y HA 0.267 4.815 4.550 -0.002 0.000 0.334 148 Y C 0.454 176.351 175.900 -0.006 0.000 1.247 148 Y CA 1.204 59.294 58.100 -0.016 0.000 1.526 148 Y CB 0.139 38.583 38.460 -0.026 0.000 1.284 148 Y HN 0.974 nan 8.280 nan 0.000 0.586 149 A N 6.059 128.493 122.820 -0.643 0.000 2.572 149 A HA 0.697 5.016 4.320 -0.002 0.000 0.295 149 A C -1.438 175.827 177.584 -0.533 0.000 1.072 149 A CA -0.919 50.878 52.037 -0.400 0.000 0.691 149 A CB 1.759 20.653 19.000 -0.175 0.000 1.291 149 A HN 0.752 nan 8.150 nan 0.000 0.404 150 Q N 0.128 119.767 119.800 -0.268 0.000 2.544 150 Q HA 0.490 4.829 4.340 -0.002 0.000 0.291 150 Q C -2.755 173.206 176.000 -0.064 0.000 1.068 150 Q CA -2.164 53.528 55.803 -0.186 0.000 0.785 150 Q CB 2.172 30.835 28.738 -0.125 0.000 1.481 150 Q HN 0.462 nan 8.270 nan 0.000 0.430 151 P HA -0.065 nan 4.420 nan 0.000 0.263 151 P C 0.433 177.770 177.300 0.061 0.000 1.175 151 P CA 1.572 64.687 63.100 0.025 0.000 0.761 151 P CB 0.279 31.991 31.700 0.021 0.000 0.794 152 G N 2.986 111.854 108.800 0.113 0.000 2.259 152 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.217 152 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.217 152 G C 1.063 176.086 174.900 0.205 0.000 1.001 152 G CA 0.178 45.382 45.100 0.172 0.000 0.627 152 G HN 0.530 nan 8.290 nan 0.000 0.501 153 N N 0.845 119.631 118.700 0.143 0.000 2.467 153 N HA 0.267 5.006 4.740 -0.002 0.000 0.184 153 N C 0.750 176.353 175.510 0.155 0.000 1.106 153 N CA 0.553 53.691 53.050 0.146 0.000 0.892 153 N CB 0.177 38.717 38.487 0.088 0.000 0.969 153 N HN 0.347 nan 8.380 nan 0.000 0.454 154 S N -0.156 115.638 115.700 0.156 0.000 2.544 154 S HA 0.236 4.705 4.470 -0.002 0.000 0.290 154 S C 1.378 176.054 174.600 0.126 0.000 1.276 154 S CA 0.632 58.930 58.200 0.164 0.000 1.075 154 S CB 0.527 63.853 63.200 0.209 0.000 0.849 154 S HN 0.578 nan 8.310 nan 0.000 0.494 155 G N 3.020 111.903 108.800 0.139 0.000 2.179 155 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.260 155 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.260 155 G C 0.236 175.235 174.900 0.166 0.000 0.977 155 G CA 0.114 45.287 45.100 0.122 0.000 0.641 155 G HN 0.727 nan 8.290 nan 0.000 0.533 156 S N 3.171 118.974 115.700 0.171 0.000 2.549 156 S HA 0.419 4.888 4.470 -0.002 0.000 0.286 156 S C -1.571 173.095 174.600 0.110 0.000 1.314 156 S CA -0.133 58.161 58.200 0.157 0.000 1.062 156 S CB 1.230 64.514 63.200 0.140 0.000 0.865 156 S HN 0.440 nan 8.310 nan 0.000 0.498 157 P HA 0.129 nan 4.420 nan 0.000 0.271 157 P C -0.952 176.325 177.300 -0.038 0.000 1.216 157 P CA -0.257 62.871 63.100 0.047 0.000 0.776 157 P CB 0.433 32.174 31.700 0.068 0.000 0.881 158 V N 5.056 124.889 119.914 -0.135 0.000 2.350 158 V HA 0.307 4.426 4.120 -0.002 0.000 0.276 158 V C 0.552 176.550 176.094 -0.160 0.000 1.028 158 V CA -0.410 61.740 62.300 -0.250 0.000 0.860 158 V CB 0.795 32.320 31.823 -0.496 0.000 0.990 158 V HN 0.383 nan 8.190 nan 0.000 0.453 159 L N 4.833 125.994 121.223 -0.102 0.000 2.342 159 L HA 0.591 4.930 4.340 -0.002 0.000 0.271 159 L C 0.198 177.044 176.870 -0.039 0.000 1.008 159 L CA -0.814 54.005 54.840 -0.034 0.000 0.818 159 L CB 2.156 44.234 42.059 0.032 0.000 1.296 159 L HN 0.764 nan 8.230 nan 0.000 0.427 160 N N -0.137 118.544 118.700 -0.031 0.000 2.366 160 N HA 0.025 4.764 4.740 -0.002 0.000 0.277 160 N C 0.877 176.340 175.510 -0.078 0.000 1.275 160 N CA -0.064 52.960 53.050 -0.044 0.000 0.964 160 N CB 0.230 38.697 38.487 -0.033 0.000 1.167 160 N HN 0.587 nan 8.380 nan 0.000 0.568 161 S N -1.537 114.103 115.700 -0.100 0.000 2.447 161 S HA -0.161 4.308 4.470 -0.002 0.000 0.233 161 S C 1.044 175.447 174.600 -0.328 0.000 1.006 161 S CA 0.724 58.824 58.200 -0.167 0.000 0.957 161 S CB -0.555 62.581 63.200 -0.106 0.000 0.773 161 S HN 0.759 nan 8.310 nan 0.000 0.507 162 K N 0.654 120.905 120.400 -0.247 0.000 2.446 162 K HA 0.122 4.441 4.320 -0.002 0.000 0.203 162 K C -0.596 175.877 176.600 -0.211 0.000 1.027 162 K CA 0.066 56.191 56.287 -0.270 0.000 1.166 162 K CB -1.009 31.418 32.500 -0.121 0.000 0.869 162 K HN 0.605 nan 8.250 nan 0.000 0.504 163 H N 0.192 119.222 119.070 -0.066 0.000 2.862 163 H HA -0.131 4.423 4.556 -0.003 0.000 0.290 163 H C -0.894 174.390 175.328 -0.073 0.000 1.211 163 H CA 0.624 56.616 56.048 -0.094 0.000 1.140 163 H CB -1.371 28.303 29.762 -0.146 0.000 1.341 163 H HN 0.510 nan 8.280 nan 0.000 0.392 164 E N 0.661 120.883 120.200 0.036 0.000 2.277 164 E HA 0.359 4.708 4.350 -0.002 0.000 0.274 164 E C -0.183 176.442 176.600 0.042 0.000 1.022 164 E CA -1.117 55.302 56.400 0.033 0.000 0.853 164 E CB 1.708 31.428 29.700 0.033 0.000 1.086 164 E HN 0.062 nan 8.360 nan 0.000 0.397 165 L N 3.578 124.849 121.223 0.079 0.000 2.278 165 L HA 0.200 4.539 4.340 -0.002 0.000 0.287 165 L C 0.043 176.999 176.870 0.143 0.000 1.072 165 L CA 0.713 55.626 54.840 0.122 0.000 0.819 165 L CB 0.313 42.492 42.059 0.200 0.000 1.176 165 L HN 0.684 nan 8.230 nan 0.000 0.435 166 I N 3.707 124.249 120.570 -0.046 0.000 2.731 166 I HA 0.352 4.521 4.170 -0.002 0.000 0.260 166 I C 1.166 176.966 176.117 -0.527 0.000 1.138 166 I CA 0.699 61.874 61.300 -0.209 0.000 1.461 166 I CB -0.047 37.843 38.000 -0.183 0.000 1.128 166 I HN 0.778 nan 8.210 nan 0.000 0.438 167 G N 0.982 109.402 108.800 -0.634 0.000 2.325 167 G HA2 0.455 4.414 3.960 -0.002 0.000 0.295 167 G HA3 0.455 4.414 3.960 -0.002 0.000 0.295 167 G C -1.720 172.818 174.900 -0.603 0.000 1.274 167 G CA -0.590 43.752 45.100 -1.263 0.000 0.857 167 G HN 0.097 nan 8.290 nan 0.000 0.499 168 I N -1.754 118.585 120.570 -0.386 0.000 2.730 168 I HA 0.774 4.943 4.170 -0.002 0.000 0.298 168 I C -0.350 175.845 176.117 0.130 0.000 1.089 168 I CA -1.212 60.075 61.300 -0.022 0.000 1.041 168 I CB 2.285 40.373 38.000 0.148 0.000 1.235 168 I HN 0.675 nan 8.210 nan 0.000 0.423 169 L N 4.801 126.141 121.223 0.195 0.000 2.453 169 L HA 0.118 4.457 4.340 -0.002 0.000 0.272 169 L C 0.128 177.179 176.870 0.302 0.000 1.182 169 L CA 0.207 55.233 54.840 0.311 0.000 0.858 169 L CB 0.603 42.839 42.059 0.295 0.000 1.120 169 L HN 0.881 nan 8.230 nan 0.000 0.474 170 Y N 3.087 123.502 120.300 0.192 0.000 2.425 170 Y HA 0.746 5.295 4.550 -0.002 0.000 0.261 170 Y C -0.043 175.973 175.900 0.193 0.000 1.084 170 Y CA 0.040 58.256 58.100 0.194 0.000 1.248 170 Y CB 0.120 38.693 38.460 0.187 0.000 1.270 170 Y HN 0.532 nan 8.280 nan 0.000 0.524 171 A N 0.403 122.984 122.820 -0.399 0.000 2.612 171 A HA 0.771 5.090 4.320 -0.002 0.000 0.293 171 A C -0.580 176.895 177.584 -0.181 0.000 1.075 171 A CA -0.399 51.496 52.037 -0.236 0.000 0.680 171 A CB 0.780 19.617 19.000 -0.271 0.000 1.279 171 A HN 0.643 nan 8.150 nan 0.000 0.411 172 G N -0.931 107.811 108.800 -0.097 0.000 2.788 172 G HA2 0.557 4.516 3.960 -0.002 0.000 0.293 172 G HA3 0.557 4.516 3.960 -0.002 0.000 0.293 172 G C 0.550 175.431 174.900 -0.031 0.000 1.305 172 G CA 0.338 45.327 45.100 -0.185 0.000 1.005 172 G HN 1.517 nan 8.290 nan 0.000 0.496 173 S N -1.559 114.082 115.700 -0.099 0.000 2.512 173 S HA 0.388 4.857 4.470 -0.002 0.000 0.216 173 S C 0.985 175.573 174.600 -0.019 0.000 1.006 173 S CA 0.290 58.504 58.200 0.024 0.000 0.915 173 S CB 0.625 63.837 63.200 0.019 0.000 0.824 173 S HN 0.969 nan 8.310 nan 0.000 0.497 174 G N 0.224 108.984 108.800 -0.066 0.000 2.453 174 G HA2 0.538 4.497 3.960 -0.002 0.000 0.323 174 G HA3 0.538 4.497 3.960 -0.002 0.000 0.323 174 G C 0.575 175.444 174.900 -0.052 0.000 1.198 174 G CA -0.282 44.786 45.100 -0.054 0.000 0.959 174 G HN 0.278 nan 8.290 nan 0.000 0.482 175 K N -0.321 120.059 120.400 -0.033 0.000 2.097 175 K HA -0.021 4.297 4.320 -0.002 0.000 0.205 175 K C 1.506 178.086 176.600 -0.033 0.000 1.050 175 K CA 2.205 58.477 56.287 -0.026 0.000 0.938 175 K CB -0.346 nan 32.500 nan 0.000 0.718 175 K HN 0.528 nan 8.250 nan 0.000 0.442 176 D N -1.384 118.992 120.400 -0.040 0.000 2.482 176 D HA 0.061 4.700 4.640 -0.002 0.000 0.251 176 D C 0.011 176.267 176.300 -0.072 0.000 1.073 176 D CA 1.024 55.001 54.000 -0.038 0.000 0.892 176 D CB 0.939 41.730 40.800 -0.015 0.000 1.202 176 D HN 0.577 nan 8.370 nan 0.000 0.496 177 E N -1.046 119.094 120.200 -0.101 0.000 2.445 177 E HA 0.646 4.995 4.350 -0.002 0.000 0.279 177 E C -1.213 175.247 176.600 -0.232 0.000 1.018 177 E CA -1.007 55.264 56.400 -0.215 0.000 0.816 177 E CB 2.278 31.944 29.700 -0.055 0.000 1.356 177 E HN -0.086 nan 8.360 nan 0.000 0.462 178 S N -0.673 114.793 115.700 -0.388 0.000 2.586 178 S HA 0.280 4.749 4.470 -0.002 0.000 0.296 178 S C -1.044 173.375 174.600 -0.303 0.000 1.120 178 S CA -0.219 57.809 58.200 -0.286 0.000 0.927 178 S CB 1.448 64.480 63.200 -0.281 0.000 1.114 178 S HN 0.629 nan 8.310 nan 0.000 0.453 179 E N 2.365 122.469 120.200 -0.161 0.000 2.496 179 E HA 0.211 4.560 4.350 -0.002 0.000 0.200 179 E C -0.342 176.145 176.600 -0.189 0.000 1.016 179 E CA -0.124 56.214 56.400 -0.103 0.000 0.962 179 E CB 0.632 30.344 29.700 0.020 0.000 1.071 179 E HN 0.398 nan 8.360 nan 0.000 0.457 180 K N 1.442 121.655 120.400 -0.312 0.000 2.656 180 K HA 0.313 4.632 4.320 -0.002 0.000 0.241 180 K C -1.530 174.546 176.600 -0.872 0.000 0.967 180 K CA -0.281 55.726 56.287 -0.466 0.000 0.946 180 K CB 0.638 32.960 32.500 -0.298 0.000 1.164 180 K HN -0.031 nan 8.250 nan 0.000 0.459 181 N N 2.294 120.282 118.700 -1.187 0.000 2.321 181 N HA 0.547 5.286 4.740 -0.002 0.000 0.290 181 N C -1.613 172.825 175.510 -1.787 0.000 1.212 181 N CA -0.650 51.538 53.050 -1.437 0.000 0.767 181 N CB 1.236 39.074 38.487 -1.082 0.000 1.494 181 N HN 0.136 nan 8.380 nan 0.000 0.479 182 F N -0.279 119.204 119.950 -0.779 0.000 2.546 182 F HA 0.806 5.332 4.527 -0.002 0.000 0.320 182 F C 0.765 176.350 175.800 -0.359 0.000 1.076 182 F CA -0.815 56.808 58.000 -0.629 0.000 0.928 182 F CB 2.052 40.745 39.000 -0.512 0.000 1.189 182 F HN 0.443 nan 8.300 nan 0.000 0.465 183 G N 0.234 109.182 108.800 0.246 0.000 2.642 183 G HA2 0.585 4.544 3.960 -0.002 0.000 0.293 183 G HA3 0.585 4.544 3.960 -0.002 0.000 0.293 183 G C -1.938 173.232 174.900 0.449 0.000 1.341 183 G CA -0.918 44.475 45.100 0.488 0.000 0.916 183 G HN 0.461 nan 8.290 nan 0.000 0.474 184 V N 1.122 121.212 119.914 0.293 0.000 2.408 184 V HA 0.201 4.320 4.120 -0.002 0.000 0.267 184 V C -0.532 175.509 176.094 -0.090 0.000 1.047 184 V CA -0.468 61.892 62.300 0.100 0.000 0.937 184 V CB 0.545 32.428 31.823 0.100 0.000 0.999 184 V HN 0.606 nan 8.190 nan 0.000 0.472 185 Y N 5.966 126.207 120.300 -0.099 0.000 2.327 185 Y HA 0.479 5.029 4.550 -0.001 0.000 0.336 185 Y C -0.208 175.676 175.900 -0.027 0.000 1.035 185 Y CA -0.890 57.118 58.100 -0.153 0.000 1.165 185 Y CB 0.735 39.162 38.460 -0.054 0.000 1.181 185 Y HN 0.540 nan 8.280 nan 0.000 0.494 186 F N 5.332 124.988 119.950 -0.490 0.000 2.464 186 F HA 0.151 4.677 4.527 -0.002 0.000 0.353 186 F C 0.915 176.464 175.800 -0.419 0.000 1.191 186 F CA -1.037 56.726 58.000 -0.396 0.000 1.147 186 F CB -0.761 38.000 39.000 -0.398 0.000 1.294 186 F HN 0.471 nan 8.300 nan 0.000 0.583 187 T N 1.006 115.583 114.554 0.038 0.000 2.766 187 T HA 0.174 4.523 4.350 -0.002 0.000 0.295 187 T C -1.608 173.061 174.700 -0.052 0.000 1.024 187 T CA -1.511 60.625 62.100 0.060 0.000 1.018 187 T CB 0.991 69.927 68.868 0.114 0.000 1.002 187 T HN 0.171 nan 8.240 nan 0.000 0.532 188 P HA -0.189 nan 4.420 nan 0.000 0.216 188 P C 2.032 179.299 177.300 -0.055 0.000 1.154 188 P CA 1.221 64.284 63.100 -0.061 0.000 0.865 188 P CB -0.162 31.530 31.700 -0.014 0.000 0.789 189 Q N -0.558 119.235 119.800 -0.012 0.000 2.096 189 Q HA -0.157 4.182 4.340 -0.002 0.000 0.204 189 Q C 2.154 178.160 176.000 0.011 0.000 0.982 189 Q CA 1.362 57.179 55.803 0.023 0.000 0.850 189 Q CB -1.394 27.376 28.738 0.054 0.000 0.901 189 Q HN 0.285 nan 8.270 nan 0.000 0.422 190 L N -0.382 120.788 121.223 -0.087 0.000 2.072 190 L HA -0.068 4.271 4.340 -0.002 0.000 0.205 190 L C 2.854 179.588 176.870 -0.227 0.000 1.079 190 L CA 1.735 56.466 54.840 -0.183 0.000 0.752 190 L CB -0.482 41.431 42.059 -0.244 0.000 0.906 190 L HN 0.314 nan 8.230 nan 0.000 0.436 191 K N 0.189 120.368 120.400 -0.369 0.000 2.063 191 K HA -0.258 4.061 4.320 -0.002 0.000 0.208 191 K C 2.012 178.485 176.600 -0.213 0.000 1.048 191 K CA 1.708 57.651 56.287 -0.574 0.000 0.928 191 K CB -0.092 31.982 32.500 -0.711 0.000 0.713 191 K HN 0.263 nan 8.250 nan 0.000 0.442 192 E N 0.375 120.526 120.200 -0.082 0.000 2.072 192 E HA -0.206 4.143 4.350 -0.002 0.000 0.191 192 E C 1.807 178.443 176.600 0.060 0.000 0.985 192 E CA 0.980 57.383 56.400 0.006 0.000 0.801 192 E CB -0.135 29.585 29.700 0.033 0.000 0.750 192 E HN 0.303 nan 8.360 nan 0.000 0.452 193 F N 1.039 120.976 119.950 -0.022 0.000 2.095 193 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 193 F C 1.863 177.664 175.800 0.002 0.000 1.104 193 F CA 1.703 59.723 58.000 0.034 0.000 1.232 193 F CB -0.124 38.967 39.000 0.151 0.000 0.987 193 F HN 0.016 nan 8.300 nan 0.000 0.475 194 I N 0.115 120.618 120.570 -0.112 0.000 2.142 194 I HA -0.297 3.872 4.170 -0.002 0.000 0.240 194 I C 2.483 178.521 176.117 -0.131 0.000 1.078 194 I CA 1.601 62.788 61.300 -0.189 0.000 1.343 194 I CB -0.658 37.330 38.000 -0.020 0.000 1.046 194 I HN 0.230 nan 8.210 nan 0.000 0.405 195 Q N 1.393 121.181 119.800 -0.019 0.000 2.096 195 Q HA -0.269 4.070 4.340 -0.002 0.000 0.204 195 Q C 1.874 177.839 176.000 -0.058 0.000 0.982 195 Q CA 1.994 57.799 55.803 0.004 0.000 0.850 195 Q CB -0.420 28.352 28.738 0.057 0.000 0.901 195 Q HN 0.331 nan 8.270 nan 0.000 0.422 196 N N -0.073 118.575 118.700 -0.086 0.000 2.364 196 N HA -0.088 4.651 4.740 -0.002 0.000 0.183 196 N C 0.302 175.738 175.510 -0.124 0.000 1.022 196 N CA 1.098 54.094 53.050 -0.089 0.000 0.883 196 N CB -0.040 38.405 38.487 -0.069 0.000 0.965 196 N HN 0.306 nan 8.380 nan 0.000 0.438 197 N N -0.331 118.253 118.700 -0.193 0.000 2.214 197 N HA 0.133 4.872 4.740 -0.002 0.000 0.214 197 N C -0.544 174.977 175.510 0.019 0.000 1.132 197 N CA -0.079 52.889 53.050 -0.137 0.000 0.856 197 N CB 1.087 39.371 38.487 -0.338 0.000 1.020 197 N HN 0.245 nan 8.380 nan 0.000 0.509 198 I N 1.646 122.195 120.570 -0.034 0.000 2.441 198 I HA 0.023 4.192 4.170 -0.002 0.000 0.287 198 I C 0.817 176.908 176.117 -0.043 0.000 1.049 198 I CA -0.226 61.062 61.300 -0.020 0.000 1.381 198 I CB 0.857 38.800 38.000 -0.094 0.000 1.409 198 I HN -0.174 nan 8.210 nan 0.000 0.523 199 E N 6.372 126.538 120.200 -0.056 0.000 2.415 199 E HA 0.049 4.398 4.350 -0.002 0.000 0.263 199 E C -0.350 176.189 176.600 -0.102 0.000 0.995 199 E CA 0.139 56.455 56.400 -0.139 0.000 0.915 199 E CB 0.868 30.468 29.700 -0.166 0.000 0.951 199 E HN 0.423 nan 8.360 nan 0.000 0.449 200 K N 0.000 120.345 120.400 -0.092 0.000 2.780 200 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 200 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 200 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543