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 1w04_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSKANVPKI DVSPLFGDDQ AAKMRVAQQI DAASRDTGFF YAVNHGINVQ DATA SEQUENCE RLSQKTKEFH MSITPEEKWD LAIRAYNKEH QDQVRAGYYL SIPGKKAVES DATA SEQUENCE FCYLNPNFTP DHPRIQAKTP THEVNVWPDE TKHPGFQDFA EQYYWDVFGL DATA SEQUENCE SSALLKGYAL ALGKEENFFA RHFKPDDTLA SVVLIRYPYL DPYPEAAIKT DATA SEQUENCE AADGTKLSFE WHEDVSLITV LYQSNVQNLQ VETAAGYQDI EADDTGYLIN DATA SEQUENCE CGSYMAHLTN NYYKAPIHRV KWVNAERQSL PFFVNLGYDS VIDPFDPREP DATA SEQUENCE NGKSDREPLS YGDYLQNGLV SLINKNGQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.611 174.600 0.018 0.000 1.055 3 S CA 0.000 58.208 58.200 0.013 0.000 1.107 3 S CB 0.000 63.209 63.200 0.014 0.000 0.593 4 V N 4.121 124.047 119.914 0.019 0.000 2.318 4 V HA 0.475 4.595 4.120 0.001 0.000 0.271 4 V C 0.349 176.456 176.094 0.020 0.000 1.030 4 V CA -0.334 61.982 62.300 0.027 0.000 0.844 4 V CB 1.004 32.847 31.823 0.032 0.000 1.015 4 V HN 0.554 nan 8.190 nan 0.000 0.460 5 S N 4.560 120.272 115.700 0.021 0.000 2.592 5 S HA 0.357 4.827 4.470 0.001 0.000 0.271 5 S C -0.001 174.607 174.600 0.013 0.000 1.326 5 S CA -0.762 57.446 58.200 0.014 0.000 1.024 5 S CB 0.873 64.080 63.200 0.012 0.000 0.921 5 S HN 0.756 nan 8.310 nan 0.000 0.527 6 K N 1.177 121.582 120.400 0.009 0.000 2.451 6 K HA 0.301 4.621 4.320 0.001 0.000 0.280 6 K C 0.173 176.779 176.600 0.009 0.000 1.020 6 K CA -0.342 55.950 56.287 0.008 0.000 1.008 6 K CB 0.158 32.664 32.500 0.009 0.000 0.917 6 K HN 0.765 nan 8.250 nan 0.000 0.478 7 A N 4.154 126.976 122.820 0.004 0.000 2.371 7 A HA 0.072 4.393 4.320 0.001 0.000 0.257 7 A C -0.186 177.412 177.584 0.023 0.000 1.089 7 A CA -0.440 51.600 52.037 0.006 0.000 0.794 7 A CB 0.021 19.008 19.000 -0.023 0.000 1.029 7 A HN 0.982 nan 8.150 nan 0.000 0.488 8 N N 0.859 119.579 118.700 0.033 0.000 2.406 8 N HA 0.367 5.107 4.740 0.001 0.000 0.265 8 N C -1.121 174.434 175.510 0.076 0.000 1.203 8 N CA -0.074 53.005 53.050 0.048 0.000 0.945 8 N CB 0.277 38.786 38.487 0.037 0.000 1.165 8 N HN 0.304 nan 8.380 nan 0.000 0.485 9 V N 5.637 125.611 119.914 0.099 0.000 2.380 9 V HA 0.321 4.441 4.120 0.001 0.000 0.272 9 V C -2.054 174.155 176.094 0.192 0.000 1.011 9 V CA -1.441 60.948 62.300 0.148 0.000 0.826 9 V CB 0.837 32.738 31.823 0.131 0.000 1.040 9 V HN 0.641 nan 8.190 nan 0.000 0.441 10 P HA 0.300 nan 4.420 nan 0.000 0.272 10 P C -0.539 176.903 177.300 0.238 0.000 1.223 10 P CA -0.335 62.857 63.100 0.154 0.000 0.784 10 P CB 0.863 32.611 31.700 0.080 0.000 0.923 11 K N 2.003 122.523 120.400 0.200 0.000 2.253 11 K HA 0.465 4.785 4.320 0.001 0.000 0.277 11 K C -0.292 176.409 176.600 0.168 0.000 1.053 11 K CA -0.297 56.130 56.287 0.234 0.000 0.892 11 K CB 0.539 33.136 32.500 0.163 0.000 1.102 11 K HN 0.407 nan 8.250 nan 0.000 0.469 12 I N 2.433 123.128 120.570 0.209 0.000 2.355 12 I HA 0.053 4.223 4.170 0.001 0.000 0.288 12 I C -0.152 176.051 176.117 0.143 0.000 0.999 12 I CA -0.866 60.488 61.300 0.089 0.000 1.163 12 I CB 1.411 39.358 38.000 -0.090 0.000 1.316 12 I HN 0.532 nan 8.210 nan 0.000 0.454 13 D N 6.607 127.062 120.400 0.093 0.000 2.348 13 D HA 0.022 4.663 4.640 0.001 0.000 0.259 13 D C 0.963 177.324 176.300 0.102 0.000 1.296 13 D CA -0.089 53.974 54.000 0.106 0.000 0.931 13 D CB 1.277 42.120 40.800 0.072 0.000 1.067 13 D HN 0.394 nan 8.370 nan 0.000 0.503 14 V N 1.883 121.892 119.914 0.158 0.000 3.623 14 V HA -0.022 4.098 4.120 0.001 0.000 0.271 14 V C 1.882 178.076 176.094 0.167 0.000 1.248 14 V CA 0.843 63.222 62.300 0.132 0.000 1.156 14 V CB -0.713 31.208 31.823 0.163 0.000 0.870 14 V HN 0.486 nan 8.190 nan 0.000 0.453 15 S N 1.433 117.270 115.700 0.228 0.000 2.383 15 S HA -0.063 4.408 4.470 0.001 0.000 0.229 15 S C 0.015 174.773 174.600 0.265 0.000 1.030 15 S CA 1.594 59.993 58.200 0.332 0.000 1.002 15 S CB -2.001 61.320 63.200 0.202 0.000 0.829 15 S HN 0.582 nan 8.310 nan 0.000 0.467 16 P HA 0.017 nan 4.420 nan 0.000 0.221 16 P C 1.204 178.543 177.300 0.066 0.000 1.145 16 P CA 0.777 63.932 63.100 0.093 0.000 0.795 16 P CB -0.269 31.460 31.700 0.048 0.000 0.775 17 L N -3.001 118.220 121.223 -0.004 0.000 2.456 17 L HA -0.073 4.267 4.340 0.001 0.000 0.224 17 L C 1.628 178.390 176.870 -0.180 0.000 1.148 17 L CA 0.963 55.727 54.840 -0.125 0.000 0.825 17 L CB -0.768 41.157 42.059 -0.224 0.000 0.937 17 L HN -0.027 nan 8.230 nan 0.000 0.450 18 F N -0.357 119.628 119.950 0.059 0.000 2.743 18 F HA 0.164 4.693 4.527 0.004 0.000 0.297 18 F C 1.701 177.531 175.800 0.049 0.000 1.131 18 F CA 0.057 58.092 58.000 0.058 0.000 1.426 18 F CB -0.067 38.968 39.000 0.058 0.000 1.116 18 F HN -0.013 nan 8.300 nan 0.000 0.583 19 G N -0.956 107.958 108.800 0.189 0.000 2.990 19 G HA2 0.259 4.220 3.960 0.001 0.000 0.208 19 G HA3 0.259 4.220 3.960 0.001 0.000 0.208 19 G C -0.480 174.469 174.900 0.082 0.000 1.334 19 G CA -0.331 44.845 45.100 0.126 0.000 1.024 19 G HN -0.047 nan 8.290 nan 0.000 0.574 20 D N -0.344 120.094 120.400 0.063 0.000 2.535 20 D HA 0.129 4.769 4.640 0.001 0.000 0.229 20 D C -0.644 175.677 176.300 0.036 0.000 1.238 20 D CA -0.101 53.927 54.000 0.046 0.000 0.824 20 D CB 1.011 41.836 40.800 0.042 0.000 1.045 20 D HN 0.225 nan 8.370 nan 0.000 0.500 21 D N 1.690 122.112 120.400 0.037 0.000 2.428 21 D HA 0.047 4.687 4.640 0.001 0.000 0.221 21 D C 1.347 177.661 176.300 0.023 0.000 1.123 21 D CA -0.142 53.874 54.000 0.028 0.000 0.869 21 D CB 1.005 41.823 40.800 0.029 0.000 1.032 21 D HN -0.179 nan 8.370 nan 0.000 0.506 22 Q N 2.748 122.559 119.800 0.018 0.000 2.119 22 Q HA -0.103 4.237 4.340 0.001 0.000 0.201 22 Q C 1.840 177.846 176.000 0.009 0.000 0.972 22 Q CA 1.184 56.995 55.803 0.014 0.000 0.847 22 Q CB -0.501 28.244 28.738 0.011 0.000 0.903 22 Q HN 0.610 nan 8.270 nan 0.000 0.433 23 A N 1.537 124.361 122.820 0.008 0.000 1.883 23 A HA -0.100 4.221 4.320 0.001 0.000 0.217 23 A C 2.395 179.981 177.584 0.004 0.000 1.186 23 A CA 2.134 54.174 52.037 0.005 0.000 0.624 23 A CB -0.772 18.231 19.000 0.005 0.000 0.822 23 A HN 0.377 nan 8.150 nan 0.000 0.444 24 A N -0.231 122.594 122.820 0.008 0.000 1.902 24 A HA -0.155 4.166 4.320 0.001 0.000 0.217 24 A C 2.081 179.666 177.584 0.003 0.000 1.181 24 A CA 1.867 53.909 52.037 0.008 0.000 0.623 24 A CB -0.433 18.578 19.000 0.018 0.000 0.818 24 A HN 0.557 nan 8.150 nan 0.000 0.443 25 K N -0.855 119.548 120.400 0.005 0.000 2.103 25 K HA -0.092 4.228 4.320 0.001 0.000 0.207 25 K C 2.027 178.620 176.600 -0.012 0.000 1.048 25 K CA 1.547 57.831 56.287 -0.003 0.000 0.930 25 K CB -0.245 32.257 32.500 0.004 0.000 0.716 25 K HN 0.339 nan 8.250 nan 0.000 0.444 26 M N 0.548 120.144 119.600 -0.007 0.000 2.159 26 M HA -0.125 4.356 4.480 0.001 0.000 0.263 26 M C 1.913 178.202 176.300 -0.020 0.000 1.063 26 M CA 1.609 56.903 55.300 -0.010 0.000 1.110 26 M CB -0.725 31.872 32.600 -0.005 0.000 1.374 26 M HN 0.116 nan 8.290 nan 0.000 0.411 27 R N -0.590 119.899 120.500 -0.020 0.000 2.115 27 R HA -0.055 4.286 4.340 0.001 0.000 0.230 27 R C 2.212 178.482 176.300 -0.050 0.000 1.111 27 R CA 0.925 57.008 56.100 -0.028 0.000 0.976 27 R CB -0.334 29.956 30.300 -0.018 0.000 0.870 27 R HN 0.218 nan 8.270 nan 0.000 0.445 28 V N 0.872 120.754 119.914 -0.054 0.000 2.358 28 V HA -0.198 3.923 4.120 0.001 0.000 0.246 28 V C 2.452 178.462 176.094 -0.140 0.000 1.047 28 V CA 1.883 64.127 62.300 -0.094 0.000 1.035 28 V CB -0.683 31.096 31.823 -0.074 0.000 0.658 28 V HN 0.361 nan 8.190 nan 0.000 0.452 29 A N -0.486 122.276 122.820 -0.097 0.000 1.940 29 A HA -0.299 4.021 4.320 0.001 0.000 0.219 29 A C 2.265 179.793 177.584 -0.093 0.000 1.176 29 A CA 2.046 54.026 52.037 -0.095 0.000 0.631 29 A CB -0.566 18.418 19.000 -0.026 0.000 0.814 29 A HN 0.516 nan 8.150 nan 0.000 0.446 30 Q N -0.125 119.635 119.800 -0.068 0.000 2.084 30 Q HA -0.235 4.105 4.340 0.001 0.000 0.202 30 Q C 2.081 178.016 176.000 -0.109 0.000 0.978 30 Q CA 2.156 57.927 55.803 -0.054 0.000 0.844 30 Q CB -0.299 28.418 28.738 -0.035 0.000 0.898 30 Q HN 0.829 nan 8.270 nan 0.000 0.426 31 Q N -0.142 119.564 119.800 -0.156 0.000 2.124 31 Q HA -0.097 4.243 4.340 0.001 0.000 0.202 31 Q C 2.295 178.076 176.000 -0.365 0.000 0.977 31 Q CA 1.362 57.034 55.803 -0.218 0.000 0.850 31 Q CB -0.063 28.545 28.738 -0.217 0.000 0.901 31 Q HN 0.417 nan 8.270 nan 0.000 0.429 32 I N 0.806 121.092 120.570 -0.473 0.000 2.226 32 I HA -0.281 3.890 4.170 0.001 0.000 0.245 32 I C 2.067 177.904 176.117 -0.466 0.000 1.100 32 I CA 1.424 62.321 61.300 -0.672 0.000 1.374 32 I CB -0.272 37.284 38.000 -0.741 0.000 1.057 32 I HN 0.237 nan 8.210 nan 0.000 0.413 33 D N 0.959 121.211 120.400 -0.246 0.000 2.104 33 D HA -0.212 4.428 4.640 0.001 0.000 0.194 33 D C 2.180 178.373 176.300 -0.179 0.000 0.994 33 D CA 1.719 55.656 54.000 -0.104 0.000 0.830 33 D CB 0.050 40.916 40.800 0.111 0.000 0.959 33 D HN 0.304 nan 8.370 nan 0.000 0.452 34 A N 0.470 123.203 122.820 -0.146 0.000 1.883 34 A HA -0.014 4.306 4.320 0.001 0.000 0.217 34 A C 2.409 179.905 177.584 -0.147 0.000 1.186 34 A CA 2.421 54.388 52.037 -0.117 0.000 0.624 34 A CB -1.249 17.699 19.000 -0.088 0.000 0.822 34 A HN 0.359 nan 8.150 nan 0.000 0.444 35 A N -0.735 121.972 122.820 -0.188 0.000 1.933 35 A HA -0.048 4.272 4.320 0.001 0.000 0.218 35 A C 2.400 179.894 177.584 -0.149 0.000 1.175 35 A CA 2.022 53.985 52.037 -0.123 0.000 0.628 35 A CB -0.762 18.184 19.000 -0.089 0.000 0.814 35 A HN 0.457 nan 8.150 nan 0.000 0.444 36 S N -0.601 114.908 115.700 -0.318 0.000 2.423 36 S HA -0.083 4.387 4.470 0.001 0.000 0.231 36 S C 1.932 176.311 174.600 -0.368 0.000 1.014 36 S CA 1.203 59.121 58.200 -0.470 0.000 0.965 36 S CB -0.196 62.289 63.200 -1.191 0.000 0.785 36 S HN 0.626 nan 8.310 nan 0.000 0.495 37 R N 0.501 120.826 120.500 -0.293 0.000 2.240 37 R HA 0.118 4.459 4.340 0.001 0.000 0.203 37 R C 1.386 177.623 176.300 -0.105 0.000 1.011 37 R CA 0.703 56.689 56.100 -0.190 0.000 1.007 37 R CB 0.042 30.244 30.300 -0.163 0.000 0.911 37 R HN 0.301 nan 8.270 nan 0.000 0.468 38 D N -0.526 119.823 120.400 -0.086 0.000 2.714 38 D HA -0.048 4.593 4.640 0.001 0.000 0.259 38 D C 1.566 177.857 176.300 -0.015 0.000 1.242 38 D CA 1.413 55.390 54.000 -0.038 0.000 1.106 38 D CB -0.184 40.603 40.800 -0.023 0.000 0.931 38 D HN -0.014 nan 8.370 nan 0.000 0.231 39 T N -3.025 111.543 114.554 0.024 0.000 3.067 39 T HA 0.272 4.622 4.350 0.001 0.000 0.261 39 T C 1.542 176.302 174.700 0.101 0.000 1.110 39 T CA 1.062 63.210 62.100 0.081 0.000 1.113 39 T CB -0.025 68.926 68.868 0.138 0.000 0.917 39 T HN 0.604 nan 8.240 nan 0.000 0.499 40 G N 0.517 109.322 108.800 0.008 0.000 2.157 40 G HA2 -0.163 3.797 3.960 0.001 0.000 0.248 40 G HA3 -0.163 3.797 3.960 0.001 0.000 0.248 40 G C -0.149 174.579 174.900 -0.286 0.000 0.979 40 G CA -0.062 44.956 45.100 -0.137 0.000 0.650 40 G HN 0.562 nan 8.290 nan 0.000 0.529 41 F N -0.010 119.923 119.950 -0.029 0.000 2.546 41 F HA 0.813 5.340 4.527 0.000 0.000 0.320 41 F C 0.227 176.058 175.800 0.052 0.000 1.076 41 F CA -1.091 56.861 58.000 -0.081 0.000 0.928 41 F CB 1.784 40.691 39.000 -0.156 0.000 1.189 41 F HN 0.235 nan 8.300 nan 0.000 0.465 42 F N -0.375 119.584 119.950 0.014 0.000 2.662 42 F HA 0.641 5.168 4.527 0.000 0.000 0.312 42 F C -2.172 173.578 175.800 -0.083 0.000 1.113 42 F CA -1.799 56.196 58.000 -0.008 0.000 0.951 42 F CB 1.082 40.076 39.000 -0.011 0.000 1.344 42 F HN 0.310 nan 8.300 nan 0.000 0.462 43 Y N 1.785 122.241 120.300 0.260 0.000 2.341 43 Y HA 0.628 5.179 4.550 0.001 0.000 0.340 43 Y C 0.418 176.531 175.900 0.356 0.000 0.997 43 Y CA -0.713 57.494 58.100 0.178 0.000 1.149 43 Y CB 1.647 40.193 38.460 0.144 0.000 1.171 43 Y HN 0.934 nan 8.280 nan 0.000 0.494 44 A N 4.491 127.570 122.820 0.432 0.000 2.354 44 A HA 0.547 4.867 4.320 0.001 0.000 0.281 44 A C -0.256 177.647 177.584 0.532 0.000 1.174 44 A CA -0.416 51.916 52.037 0.492 0.000 0.828 44 A CB -0.436 18.803 19.000 0.397 0.000 1.099 44 A HN 0.655 nan 8.150 nan 0.000 0.516 45 V N 0.498 120.661 119.914 0.416 0.000 3.019 45 V HA 0.674 4.794 4.120 0.001 0.000 0.317 45 V C 0.108 176.322 176.094 0.200 0.000 1.094 45 V CA -0.804 61.684 62.300 0.313 0.000 1.000 45 V CB 0.951 32.889 31.823 0.193 0.000 1.060 45 V HN 1.021 nan 8.190 nan 0.000 0.443 46 N N 0.227 118.936 118.700 0.014 0.000 2.740 46 N HA -0.225 4.515 4.740 0.001 0.000 0.248 46 N C 0.344 175.894 175.510 0.066 0.000 1.062 46 N CA 1.176 54.216 53.050 -0.017 0.000 0.704 46 N CB -1.566 36.956 38.487 0.058 0.000 0.968 46 N HN 1.193 nan 8.380 nan 0.000 0.547 47 H N -2.627 116.595 119.070 0.253 0.000 2.548 47 H HA 0.384 4.940 4.556 0.000 0.000 0.265 47 H C 1.779 177.224 175.328 0.194 0.000 0.969 47 H CA 0.566 56.811 56.048 0.328 0.000 1.155 47 H CB 0.057 30.033 29.762 0.356 0.000 1.394 47 H HN 0.314 nan 8.280 nan 0.000 0.570 48 G N 0.460 109.280 108.800 0.032 0.000 2.179 48 G HA2 -0.292 3.668 3.960 0.001 0.000 0.260 48 G HA3 -0.292 3.668 3.960 0.001 0.000 0.260 48 G C 0.117 175.111 174.900 0.156 0.000 0.977 48 G CA 0.350 45.451 45.100 0.001 0.000 0.641 48 G HN 0.454 nan 8.290 nan 0.000 0.533 49 I N 0.834 121.686 120.570 0.471 0.000 2.385 49 I HA 0.225 4.395 4.170 0.001 0.000 0.294 49 I C 0.254 176.593 176.117 0.370 0.000 0.988 49 I CA -0.923 60.619 61.300 0.403 0.000 1.265 49 I CB 1.374 39.653 38.000 0.464 0.000 1.388 49 I HN 0.031 nan 8.210 nan 0.000 0.480 50 N N 5.802 124.649 118.700 0.245 0.000 2.605 50 N HA 0.037 4.778 4.740 0.001 0.000 0.258 50 N C 0.783 176.377 175.510 0.140 0.000 1.156 50 N CA -0.178 52.978 53.050 0.177 0.000 1.008 50 N CB 0.814 39.386 38.487 0.142 0.000 1.354 50 N HN 0.541 nan 8.380 nan 0.000 0.509 51 V N 1.071 121.051 119.914 0.110 0.000 2.667 51 V HA -0.087 4.033 4.120 0.001 0.000 0.252 51 V C 2.149 178.115 176.094 -0.213 0.000 1.065 51 V CA 0.973 63.190 62.300 -0.139 0.000 1.083 51 V CB -0.509 31.207 31.823 -0.179 0.000 0.692 51 V HN 0.483 nan 8.190 nan 0.000 0.468 52 Q N 1.464 121.236 119.800 -0.048 0.000 2.084 52 Q HA -0.247 4.093 4.340 0.001 0.000 0.202 52 Q C 2.487 178.445 176.000 -0.069 0.000 0.978 52 Q CA 2.406 58.185 55.803 -0.040 0.000 0.844 52 Q CB -0.267 28.477 28.738 0.010 0.000 0.898 52 Q HN 0.745 nan 8.270 nan 0.000 0.426 53 R N -0.054 120.423 120.500 -0.038 0.000 2.092 53 R HA -0.137 4.203 4.340 0.001 0.000 0.231 53 R C 2.512 178.723 176.300 -0.148 0.000 1.119 53 R CA 1.104 57.165 56.100 -0.065 0.000 0.970 53 R CB -0.305 30.012 30.300 0.028 0.000 0.864 53 R HN 0.278 nan 8.270 nan 0.000 0.440 54 L N 0.362 121.550 121.223 -0.057 0.000 2.012 54 L HA -0.167 4.174 4.340 0.001 0.000 0.210 54 L C 2.260 178.999 176.870 -0.217 0.000 1.073 54 L CA 2.329 57.111 54.840 -0.096 0.000 0.748 54 L CB -0.889 40.990 42.059 -0.299 0.000 0.891 54 L HN 0.154 nan 8.230 nan 0.000 0.431 55 S N -1.367 114.175 115.700 -0.263 0.000 2.368 55 S HA -0.267 4.204 4.470 0.001 0.000 0.225 55 S C 2.037 176.601 174.600 -0.060 0.000 1.030 55 S CA 1.488 59.610 58.200 -0.130 0.000 0.999 55 S CB -0.351 62.812 63.200 -0.063 0.000 0.844 55 S HN 0.694 nan 8.310 nan 0.000 0.459 56 Q N 1.159 120.901 119.800 -0.097 0.000 2.046 56 Q HA -0.026 4.314 4.340 0.001 0.000 0.200 56 Q C 2.023 177.951 176.000 -0.119 0.000 0.975 56 Q CA 1.643 57.395 55.803 -0.085 0.000 0.836 56 Q CB -0.223 28.459 28.738 -0.093 0.000 0.896 56 Q HN 0.287 nan 8.270 nan 0.000 0.428 57 K N -0.504 119.743 120.400 -0.255 0.000 2.097 57 K HA -0.048 4.273 4.320 0.001 0.000 0.206 57 K C 2.159 178.731 176.600 -0.046 0.000 1.049 57 K CA 1.663 57.773 56.287 -0.294 0.000 0.933 57 K CB -0.704 31.261 32.500 -0.892 0.000 0.717 57 K HN 0.285 nan 8.250 nan 0.000 0.442 58 T N 1.569 116.113 114.554 -0.017 0.000 2.777 58 T HA -0.129 4.221 4.350 0.001 0.000 0.266 58 T C 1.934 176.661 174.700 0.046 0.000 1.040 58 T CA 1.472 63.605 62.100 0.055 0.000 1.141 58 T CB -0.023 68.880 68.868 0.058 0.000 0.868 58 T HN 0.307 nan 8.240 nan 0.000 0.444 59 K N 1.137 121.583 120.400 0.077 0.000 2.032 59 K HA -0.173 4.148 4.320 0.001 0.000 0.209 59 K C 2.167 178.810 176.600 0.071 0.000 1.048 59 K CA 1.619 57.974 56.287 0.112 0.000 0.927 59 K CB -0.081 32.466 32.500 0.079 0.000 0.712 59 K HN 0.387 nan 8.250 nan 0.000 0.441 60 E N -0.342 119.881 120.200 0.038 0.000 2.118 60 E HA -0.210 4.140 4.350 0.001 0.000 0.195 60 E C 1.819 178.444 176.600 0.042 0.000 0.992 60 E CA 1.420 57.836 56.400 0.027 0.000 0.804 60 E CB -0.220 29.489 29.700 0.015 0.000 0.741 60 E HN 0.349 nan 8.360 nan 0.000 0.458 61 F N 0.970 120.838 119.950 -0.137 0.000 2.084 61 F HA -0.162 4.365 4.527 -0.001 0.000 0.296 61 F C 2.017 177.727 175.800 -0.149 0.000 1.111 61 F CA 1.921 59.737 58.000 -0.306 0.000 1.224 61 F CB -0.512 38.038 39.000 -0.751 0.000 0.991 61 F HN 0.019 nan 8.300 nan 0.000 0.471 62 H N -1.102 117.826 119.070 -0.237 0.000 2.421 62 H HA -0.133 4.423 4.556 0.001 0.000 0.298 62 H C 1.751 176.941 175.328 -0.230 0.000 1.087 62 H CA 1.370 57.244 56.048 -0.290 0.000 1.330 62 H CB 0.044 29.792 29.762 -0.024 0.000 1.388 62 H HN 0.206 nan 8.280 nan 0.000 0.526 63 M N -0.163 119.430 119.600 -0.012 0.000 2.502 63 M HA 0.028 4.508 4.480 0.001 0.000 0.243 63 M C 1.885 178.142 176.300 -0.072 0.000 1.130 63 M CA 0.545 55.828 55.300 -0.029 0.000 1.055 63 M CB -0.061 32.541 32.600 0.003 0.000 1.457 63 M HN 0.233 nan 8.290 nan 0.000 0.488 64 S N -0.947 114.692 115.700 -0.101 0.000 2.506 64 S HA 0.224 4.694 4.470 0.001 0.000 0.219 64 S C 0.805 175.352 174.600 -0.088 0.000 1.031 64 S CA -0.488 57.654 58.200 -0.096 0.000 0.911 64 S CB 0.116 63.249 63.200 -0.111 0.000 0.812 64 S HN 0.390 nan 8.310 nan 0.000 0.497 65 I N 4.067 124.538 120.570 -0.164 0.000 2.775 65 I HA 0.131 4.301 4.170 0.001 0.000 0.290 65 I C 0.455 176.438 176.117 -0.224 0.000 1.203 65 I CA 0.401 61.559 61.300 -0.237 0.000 1.433 65 I CB 0.951 38.561 38.000 -0.649 0.000 1.354 65 I HN 0.458 nan 8.210 nan 0.000 0.579 66 T N 3.810 118.260 114.554 -0.173 0.000 2.952 66 T HA 0.483 4.833 4.350 0.001 0.000 0.286 66 T C -1.961 172.619 174.700 -0.200 0.000 1.024 66 T CA -1.690 60.323 62.100 -0.146 0.000 1.029 66 T CB 1.510 70.334 68.868 -0.074 0.000 1.094 66 T HN 0.351 nan 8.240 nan 0.000 0.515 67 P HA -0.081 nan 4.420 nan 0.000 0.216 67 P C 1.461 178.693 177.300 -0.114 0.000 1.150 67 P CA 0.976 63.956 63.100 -0.200 0.000 0.837 67 P CB 0.104 31.752 31.700 -0.086 0.000 0.786 68 E N 0.372 120.581 120.200 0.015 0.000 2.070 68 E HA -0.256 4.094 4.350 0.001 0.000 0.197 68 E C 1.788 178.433 176.600 0.075 0.000 1.004 68 E CA 1.382 57.849 56.400 0.111 0.000 0.805 68 E CB -0.267 29.481 29.700 0.079 0.000 0.744 68 E HN 0.295 nan 8.360 nan 0.000 0.451 69 E N 0.190 120.378 120.200 -0.021 0.000 2.110 69 E HA -0.186 4.164 4.350 0.001 0.000 0.193 69 E C 2.139 178.671 176.600 -0.114 0.000 0.988 69 E CA 1.079 57.458 56.400 -0.034 0.000 0.804 69 E CB 0.024 29.688 29.700 -0.061 0.000 0.745 69 E HN 0.228 nan 8.360 nan 0.000 0.458 70 K N 0.047 120.253 120.400 -0.323 0.000 2.057 70 K HA -0.152 4.168 4.320 0.001 0.000 0.207 70 K C 1.841 178.332 176.600 -0.182 0.000 1.049 70 K CA 1.391 57.369 56.287 -0.515 0.000 0.931 70 K CB -0.189 31.805 32.500 -0.843 0.000 0.714 70 K HN 0.227 nan 8.250 nan 0.000 0.440 71 W N 1.847 123.128 121.300 -0.032 0.000 2.358 71 W HA -0.173 4.487 4.660 0.001 0.000 0.303 71 W C 1.754 178.349 176.519 0.126 0.000 1.208 71 W CA 0.381 57.747 57.345 0.035 0.000 1.274 71 W CB -0.151 29.313 29.460 0.007 0.000 1.138 71 W HN 0.085 nan 8.180 nan 0.000 0.515 72 D N -0.040 120.571 120.400 0.352 0.000 2.218 72 D HA -0.107 4.533 4.640 0.001 0.000 0.204 72 D C 1.851 178.371 176.300 0.366 0.000 0.976 72 D CA 1.220 55.423 54.000 0.337 0.000 0.853 72 D CB -0.406 40.523 40.800 0.215 0.000 0.939 72 D HN 0.212 nan 8.370 nan 0.000 0.481 73 L N -0.109 121.295 121.223 0.301 0.000 2.640 73 L HA 0.303 4.643 4.340 0.001 0.000 0.230 73 L C 0.790 177.887 176.870 0.377 0.000 1.123 73 L CA -0.389 54.629 54.840 0.297 0.000 0.900 73 L CB 0.160 42.416 42.059 0.330 0.000 1.146 73 L HN -0.148 nan 8.230 nan 0.000 0.484 74 A N 1.537 124.629 122.820 0.452 0.000 2.462 74 A HA 0.321 4.642 4.320 0.001 0.000 0.243 74 A C 0.533 178.368 177.584 0.418 0.000 1.076 74 A CA -0.450 51.834 52.037 0.412 0.000 0.773 74 A CB -0.055 19.181 19.000 0.393 0.000 1.010 74 A HN 0.334 nan 8.150 nan 0.000 0.493 75 I N -0.109 120.607 120.570 0.243 0.000 3.112 75 I HA 0.147 4.317 4.170 0.001 0.000 0.284 75 I C 1.457 177.664 176.117 0.150 0.000 1.227 75 I CA -0.307 61.062 61.300 0.115 0.000 1.369 75 I CB 0.383 38.276 38.000 -0.179 0.000 1.376 75 I HN 0.916 nan 8.210 nan 0.000 0.608 76 R N 2.886 123.432 120.500 0.077 0.000 2.117 76 R HA -0.196 4.144 4.340 0.001 0.000 0.243 76 R C 2.005 178.289 176.300 -0.027 0.000 1.143 76 R CA 1.922 58.048 56.100 0.044 0.000 0.968 76 R CB -0.476 29.836 30.300 0.020 0.000 0.863 76 R HN 0.935 nan 8.270 nan 0.000 0.444 77 A N -0.511 122.236 122.820 -0.122 0.000 2.070 77 A HA -0.143 4.177 4.320 0.001 0.000 0.220 77 A C 1.274 178.621 177.584 -0.395 0.000 1.159 77 A CA 1.067 52.927 52.037 -0.295 0.000 0.656 77 A CB -0.327 18.395 19.000 -0.464 0.000 0.800 77 A HN 0.545 nan 8.150 nan 0.000 0.453 78 Y N -1.959 118.361 120.300 0.033 0.000 2.498 78 Y HA 0.248 4.798 4.550 0.001 0.000 0.259 78 Y C 0.739 176.766 175.900 0.212 0.000 1.086 78 Y CA 0.147 58.333 58.100 0.143 0.000 1.287 78 Y CB 0.589 39.135 38.460 0.144 0.000 1.146 78 Y HN 0.310 nan 8.280 nan 0.000 0.523 79 N N 0.441 119.270 118.700 0.216 0.000 2.581 79 N HA 0.122 4.862 4.740 0.001 0.000 0.279 79 N C -0.083 175.392 175.510 -0.057 0.000 1.124 79 N CA -0.161 52.914 53.050 0.042 0.000 0.833 79 N CB 1.059 39.502 38.487 -0.073 0.000 1.338 79 N HN 0.015 nan 8.380 nan 0.000 0.533 80 K N 1.397 121.762 120.400 -0.058 0.000 2.360 80 K HA -0.065 4.255 4.320 0.001 0.000 0.201 80 K C 0.481 177.058 176.600 -0.039 0.000 1.046 80 K CA 0.934 57.196 56.287 -0.041 0.000 0.945 80 K CB 0.409 32.883 32.500 -0.043 0.000 0.750 80 K HN 0.627 nan 8.250 nan 0.000 0.464 81 E N -0.146 119.990 120.200 -0.106 0.000 2.418 81 E HA -0.105 4.246 4.350 0.001 0.000 0.197 81 E C 0.123 176.812 176.600 0.148 0.000 1.026 81 E CA 0.616 56.997 56.400 -0.032 0.000 0.862 81 E CB -0.004 29.646 29.700 -0.084 0.000 0.799 81 E HN 0.501 nan 8.360 nan 0.000 0.518 82 H N 0.514 119.614 119.070 0.049 0.000 2.421 82 H HA 0.159 4.715 4.556 0.001 0.000 0.241 82 H C 0.822 176.169 175.328 0.033 0.000 1.428 82 H CA -0.684 55.395 56.048 0.052 0.000 1.136 82 H CB 0.506 30.315 29.762 0.078 0.000 1.612 82 H HN -0.021 nan 8.280 nan 0.000 0.537 83 Q N 0.486 120.366 119.800 0.132 0.000 2.297 83 Q HA -0.132 4.209 4.340 0.001 0.000 0.208 83 Q C 0.851 176.881 176.000 0.051 0.000 0.981 83 Q CA 1.090 56.934 55.803 0.068 0.000 0.876 83 Q CB 0.168 28.933 28.738 0.044 0.000 0.921 83 Q HN 0.670 nan 8.270 nan 0.000 0.446 84 D N 0.254 120.687 120.400 0.055 0.000 2.347 84 D HA -0.046 4.595 4.640 0.001 0.000 0.213 84 D C 0.120 176.438 176.300 0.029 0.000 0.985 84 D CA 0.397 54.416 54.000 0.031 0.000 0.879 84 D CB 0.166 40.979 40.800 0.022 0.000 0.919 84 D HN 0.332 nan 8.370 nan 0.000 0.526 85 Q N 0.984 120.812 119.800 0.047 0.000 2.835 85 Q HA 0.183 4.523 4.340 0.001 0.000 0.235 85 Q C 0.978 176.991 176.000 0.021 0.000 1.313 85 Q CA -0.291 55.535 55.803 0.037 0.000 1.053 85 Q CB 1.355 30.128 28.738 0.058 0.000 1.443 85 Q HN -0.024 nan 8.270 nan 0.000 0.576 86 V N 1.080 121.000 119.914 0.010 0.000 2.346 86 V HA -0.173 3.947 4.120 0.001 0.000 0.244 86 V C 1.852 177.942 176.094 -0.007 0.000 1.037 86 V CA 1.623 63.918 62.300 -0.010 0.000 1.029 86 V CB -0.067 31.754 31.823 -0.003 0.000 0.663 86 V HN 0.565 nan 8.190 nan 0.000 0.454 87 R N -0.124 120.396 120.500 0.033 0.000 2.121 87 R HA 0.416 4.757 4.340 0.001 0.000 0.206 87 R C 0.932 177.310 176.300 0.131 0.000 1.094 87 R CA 0.684 56.841 56.100 0.095 0.000 1.055 87 R CB 0.054 30.393 30.300 0.066 0.000 0.964 87 R HN 0.405 nan 8.270 nan 0.000 0.473 88 A N 1.046 123.895 122.820 0.049 0.000 2.301 88 A HA 0.647 4.967 4.320 0.001 0.000 0.298 88 A C 0.160 177.729 177.584 -0.026 0.000 1.185 88 A CA 0.282 52.301 52.037 -0.030 0.000 0.830 88 A CB 0.821 19.777 19.000 -0.073 0.000 1.112 88 A HN 0.446 nan 8.150 nan 0.000 0.508 89 G N 0.183 108.928 108.800 -0.092 0.000 2.293 89 G HA2 0.201 4.161 3.960 0.001 0.000 0.282 89 G HA3 0.201 4.161 3.960 0.001 0.000 0.282 89 G C -1.238 173.841 174.900 0.298 0.000 1.299 89 G CA -0.646 44.503 45.100 0.081 0.000 1.018 89 G HN 1.026 nan 8.290 nan 0.000 0.478 90 Y N 0.257 120.773 120.300 0.361 0.000 2.308 90 Y HA 0.675 5.225 4.550 -0.000 0.000 0.329 90 Y C -0.536 175.530 175.900 0.276 0.000 1.111 90 Y CA -0.216 58.121 58.100 0.394 0.000 1.179 90 Y CB 1.165 39.775 38.460 0.251 0.000 1.201 90 Y HN 0.441 nan 8.280 nan 0.000 0.483 91 Y N 5.967 126.083 120.300 -0.307 0.000 2.464 91 Y HA 0.346 4.897 4.550 0.001 0.000 0.326 91 Y C -0.882 174.717 175.900 -0.503 0.000 0.969 91 Y CA -1.317 56.620 58.100 -0.271 0.000 1.270 91 Y CB 0.355 38.750 38.460 -0.108 0.000 1.103 91 Y HN 0.421 nan 8.280 nan 0.000 0.491 92 L N 2.494 123.154 121.223 -0.938 0.000 2.417 92 L HA 0.343 4.683 4.340 0.001 0.000 0.268 92 L C 0.847 177.497 176.870 -0.367 0.000 1.158 92 L CA 0.037 54.529 54.840 -0.581 0.000 0.819 92 L CB 0.739 42.303 42.059 -0.825 0.000 1.112 92 L HN 0.677 nan 8.230 nan 0.000 0.458 93 S N 2.430 118.027 115.700 -0.172 0.000 2.624 93 S HA 0.606 5.077 4.470 0.001 0.000 0.263 93 S C -0.135 174.424 174.600 -0.068 0.000 1.287 93 S CA -0.545 57.601 58.200 -0.091 0.000 0.990 93 S CB 0.547 63.697 63.200 -0.084 0.000 0.950 93 S HN 0.410 nan 8.310 nan 0.000 0.561 94 I N 1.257 121.820 120.570 -0.012 0.000 2.641 94 I HA 0.311 4.481 4.170 0.001 0.000 0.275 94 I C -2.772 173.342 176.117 -0.006 0.000 1.129 94 I CA -2.201 59.110 61.300 0.018 0.000 1.094 94 I CB 1.570 39.615 38.000 0.076 0.000 1.232 94 I HN 0.390 nan 8.210 nan 0.000 0.503 95 P HA 0.034 nan 4.420 nan 0.000 0.264 95 P C 1.087 178.369 177.300 -0.031 0.000 1.183 95 P CA 1.050 64.123 63.100 -0.046 0.000 0.763 95 P CB 0.661 32.335 31.700 -0.043 0.000 0.807 96 G N 2.230 111.000 108.800 -0.051 0.000 2.225 96 G HA2 -0.257 3.704 3.960 0.001 0.000 0.254 96 G HA3 -0.257 3.704 3.960 0.001 0.000 0.254 96 G C 1.011 175.900 174.900 -0.019 0.000 0.988 96 G CA 0.326 45.405 45.100 -0.035 0.000 0.625 96 G HN 0.520 nan 8.290 nan 0.000 0.527 97 K N -0.762 119.633 120.400 -0.008 0.000 2.567 97 K HA 0.249 4.570 4.320 0.001 0.000 0.199 97 K C 0.615 177.237 176.600 0.037 0.000 1.412 97 K CA 0.699 56.997 56.287 0.017 0.000 1.020 97 K CB 0.988 33.506 32.500 0.030 0.000 1.487 97 K HN 0.377 nan 8.250 nan 0.000 0.531 98 K N 0.468 120.887 120.400 0.032 0.000 2.615 98 K HA 0.468 4.789 4.320 0.001 0.000 0.249 98 K C -0.208 176.406 176.600 0.023 0.000 0.977 98 K CA -0.051 56.272 56.287 0.060 0.000 0.833 98 K CB 1.789 34.341 32.500 0.086 0.000 1.208 98 K HN -0.045 nan 8.250 nan 0.000 0.443 99 A N 3.870 126.721 122.820 0.052 0.000 1.911 99 A HA 0.087 4.408 4.320 0.001 0.000 0.212 99 A C 0.567 178.139 177.584 -0.020 0.000 1.189 99 A CA 0.443 52.479 52.037 -0.001 0.000 0.639 99 A CB 0.096 19.136 19.000 0.066 0.000 0.839 99 A HN 0.424 nan 8.150 nan 0.000 0.449 100 V N 1.703 121.600 119.914 -0.028 0.000 2.811 100 V HA 0.350 4.470 4.120 0.001 0.000 0.302 100 V C -0.182 175.801 176.094 -0.185 0.000 1.063 100 V CA 0.041 62.198 62.300 -0.238 0.000 1.088 100 V CB 0.940 32.535 31.823 -0.381 0.000 0.982 100 V HN 0.715 nan 8.190 nan 0.000 0.485 101 E N 4.628 124.677 120.200 -0.251 0.000 2.408 101 E HA 0.816 5.166 4.350 0.001 0.000 0.275 101 E C -1.306 175.118 176.600 -0.294 0.000 0.935 101 E CA -0.797 55.478 56.400 -0.207 0.000 0.775 101 E CB 2.321 31.972 29.700 -0.082 0.000 1.277 101 E HN 0.741 nan 8.360 nan 0.000 0.455 102 S N 0.526 115.981 115.700 -0.408 0.000 2.611 102 S HA 0.636 5.107 4.470 0.001 0.000 0.268 102 S C -1.599 172.738 174.600 -0.438 0.000 1.156 102 S CA -1.023 56.987 58.200 -0.316 0.000 0.817 102 S CB 1.192 64.201 63.200 -0.320 0.000 1.122 102 S HN 0.582 nan 8.310 nan 0.000 0.466 103 F N 1.199 121.031 119.950 -0.197 0.000 2.507 103 F HA 0.712 5.240 4.527 0.001 0.000 0.328 103 F C -0.499 175.325 175.800 0.040 0.000 1.136 103 F CA -0.808 57.182 58.000 -0.017 0.000 0.930 103 F CB 1.450 40.630 39.000 0.301 0.000 1.166 103 F HN 1.063 nan 8.300 nan 0.000 0.436 104 C N 8.075 127.053 119.300 -0.537 0.000 2.382 104 C HA 0.843 5.304 4.460 0.001 0.000 0.327 104 C C -1.182 173.483 174.990 -0.540 0.000 1.250 104 C CA -0.424 58.351 59.018 -0.405 0.000 1.707 104 C CB -0.219 27.379 27.740 -0.236 0.000 2.272 104 C HN 0.861 nan 8.230 nan 0.000 0.506 105 Y N 4.088 124.141 120.300 -0.412 0.000 2.581 105 Y HA 0.828 5.378 4.550 0.000 0.000 0.345 105 Y C -1.077 174.794 175.900 -0.049 0.000 1.036 105 Y CA -1.358 56.543 58.100 -0.331 0.000 1.042 105 Y CB 0.650 38.871 38.460 -0.400 0.000 1.289 105 Y HN 0.591 nan 8.280 nan 0.000 0.471 106 L N 1.098 122.347 121.223 0.042 0.000 2.391 106 L HA 0.419 4.760 4.340 0.001 0.000 0.266 106 L C -0.004 176.666 176.870 -0.334 0.000 1.035 106 L CA -1.564 53.268 54.840 -0.013 0.000 0.877 106 L CB 0.729 42.833 42.059 0.075 0.000 1.504 106 L HN 0.736 nan 8.230 nan 0.000 0.503 107 N N 1.286 119.604 118.700 -0.637 0.000 2.301 107 N HA -0.044 4.696 4.740 0.001 0.000 0.267 107 N C -1.990 173.071 175.510 -0.749 0.000 1.304 107 N CA -0.715 51.662 53.050 -1.122 0.000 0.851 107 N CB 1.078 38.719 38.487 -1.409 0.000 1.070 107 N HN 0.234 nan 8.380 nan 0.000 0.483 108 P HA -0.025 nan 4.420 nan 0.000 0.225 108 P C 0.458 177.758 177.300 0.000 0.000 1.148 108 P CA 0.810 63.818 63.100 -0.153 0.000 0.779 108 P CB 0.288 31.945 31.700 -0.071 0.000 0.780 109 N N -1.215 117.479 118.700 -0.011 0.000 2.515 109 N HA -0.028 4.712 4.740 0.001 0.000 0.185 109 N C -0.017 175.645 175.510 0.254 0.000 1.109 109 N CA 0.561 53.688 53.050 0.128 0.000 0.903 109 N CB -0.327 38.264 38.487 0.174 0.000 0.969 109 N HN 0.125 nan 8.380 nan 0.000 0.450 110 F N 2.084 122.026 119.950 -0.013 0.000 2.600 110 F HA 0.141 4.669 4.527 0.002 0.000 0.345 110 F C 1.306 177.123 175.800 0.028 0.000 1.271 110 F CA -0.974 56.964 58.000 -0.104 0.000 1.138 110 F CB -1.171 37.752 39.000 -0.129 0.000 1.449 110 F HN -0.212 nan 8.300 nan 0.000 0.645 111 T N -0.338 114.382 114.554 0.276 0.000 2.923 111 T HA 0.397 4.748 4.350 0.001 0.000 0.281 111 T C -1.837 172.961 174.700 0.164 0.000 0.995 111 T CA -2.143 60.074 62.100 0.195 0.000 0.985 111 T CB 1.882 70.851 68.868 0.168 0.000 1.114 111 T HN -0.008 nan 8.240 nan 0.000 0.548 112 P HA -0.082 nan 4.420 nan 0.000 0.218 112 P C 0.926 178.274 177.300 0.080 0.000 1.148 112 P CA 1.158 64.309 63.100 0.085 0.000 0.822 112 P CB -0.095 31.645 31.700 0.067 0.000 0.784 113 D N -3.343 117.110 120.400 0.088 0.000 2.340 113 D HA -0.104 4.536 4.640 0.001 0.000 0.220 113 D C 0.702 177.048 176.300 0.075 0.000 1.039 113 D CA 0.056 54.093 54.000 0.062 0.000 0.866 113 D CB -1.299 39.525 40.800 0.040 0.000 0.913 113 D HN 0.213 nan 8.370 nan 0.000 0.523 114 H N 1.274 120.363 119.070 0.032 0.000 2.928 114 H HA 0.057 4.613 4.556 0.001 0.000 0.338 114 H C -1.620 173.689 175.328 -0.033 0.000 1.047 114 H CA -0.992 55.075 56.048 0.032 0.000 1.435 114 H CB 1.610 31.430 29.762 0.097 0.000 1.428 114 H HN -0.165 nan 8.280 nan 0.000 0.590 115 P HA -0.117 nan 4.420 nan 0.000 0.218 115 P C 1.421 178.694 177.300 -0.046 0.000 1.148 115 P CA 1.113 64.145 63.100 -0.112 0.000 0.822 115 P CB 0.360 31.955 31.700 -0.175 0.000 0.784 116 R N -0.992 119.556 120.500 0.081 0.000 2.153 116 R HA 0.047 4.387 4.340 0.001 0.000 0.218 116 R C 2.058 178.179 176.300 -0.298 0.000 1.072 116 R CA 0.848 56.779 56.100 -0.282 0.000 0.990 116 R CB -1.090 28.739 30.300 -0.786 0.000 0.889 116 R HN 0.259 nan 8.270 nan 0.000 0.452 117 I N 1.347 121.844 120.570 -0.122 0.000 2.202 117 I HA -0.212 3.958 4.170 0.001 0.000 0.242 117 I C 2.341 178.421 176.117 -0.063 0.000 1.091 117 I CA 1.198 62.438 61.300 -0.099 0.000 1.368 117 I CB -0.992 36.996 38.000 -0.019 0.000 1.058 117 I HN 0.124 nan 8.210 nan 0.000 0.410 118 Q N 0.752 120.532 119.800 -0.033 0.000 2.096 118 Q HA -0.137 4.203 4.340 0.001 0.000 0.204 118 Q C 2.297 178.262 176.000 -0.060 0.000 0.982 118 Q CA 1.915 57.697 55.803 -0.035 0.000 0.850 118 Q CB -0.410 28.312 28.738 -0.026 0.000 0.901 118 Q HN 0.537 nan 8.270 nan 0.000 0.422 119 A N 0.699 123.463 122.820 -0.093 0.000 2.168 119 A HA -0.092 4.228 4.320 0.001 0.000 0.215 119 A C 0.623 178.137 177.584 -0.116 0.000 1.152 119 A CA 0.631 52.605 52.037 -0.105 0.000 0.716 119 A CB -0.129 18.791 19.000 -0.134 0.000 0.794 119 A HN 0.413 nan 8.150 nan 0.000 0.465 120 K N -0.339 119.985 120.400 -0.126 0.000 3.129 120 K HA -0.118 4.202 4.320 0.001 0.000 0.273 120 K C -0.556 175.959 176.600 -0.142 0.000 1.123 120 K CA 0.800 57.023 56.287 -0.108 0.000 0.800 120 K CB -2.628 29.835 32.500 -0.062 0.000 1.238 120 K HN 0.499 nan 8.250 nan 0.000 0.492 121 T N 2.338 116.740 114.554 -0.254 0.000 2.888 121 T HA 0.155 4.505 4.350 0.001 0.000 0.301 121 T C -2.088 172.518 174.700 -0.158 0.000 1.001 121 T CA -0.805 61.094 62.100 -0.334 0.000 1.147 121 T CB 0.647 69.101 68.868 -0.689 0.000 0.931 121 T HN -0.003 nan 8.240 nan 0.000 0.541 122 P HA 0.025 nan 4.420 nan 0.000 0.267 122 P C 1.008 178.375 177.300 0.113 0.000 1.201 122 P CA 0.739 63.861 63.100 0.037 0.000 0.775 122 P CB 0.233 31.994 31.700 0.103 0.000 0.854 123 T N -2.130 112.462 114.554 0.064 0.000 7.013 123 T HA -0.258 4.093 4.350 0.001 0.000 0.288 123 T C 0.093 174.706 174.700 -0.144 0.000 2.146 123 T CA 1.069 63.167 62.100 -0.004 0.000 3.498 123 T CB -2.860 66.031 68.868 0.039 0.000 1.517 123 T HN 0.601 nan 8.240 nan 0.000 1.113 124 H N 2.146 121.121 119.070 -0.157 0.000 2.489 124 H HA 0.846 5.402 4.556 0.001 0.000 0.322 124 H C 0.337 175.545 175.328 -0.200 0.000 1.091 124 H CA -0.250 55.586 56.048 -0.352 0.000 1.291 124 H CB 1.081 30.413 29.762 -0.716 0.000 1.436 124 H HN 0.631 nan 8.280 nan 0.000 0.480 125 E N 1.115 121.334 120.200 0.032 0.000 2.413 125 E HA 0.357 4.708 4.350 0.001 0.000 0.277 125 E C -1.060 175.622 176.600 0.137 0.000 0.958 125 E CA -1.056 55.382 56.400 0.062 0.000 0.779 125 E CB 2.725 32.460 29.700 0.058 0.000 1.278 125 E HN 0.193 nan 8.360 nan 0.000 0.456 126 V N 2.815 122.787 119.914 0.097 0.000 2.432 126 V HA 0.104 4.224 4.120 0.001 0.000 0.271 126 V C 0.166 176.306 176.094 0.077 0.000 1.046 126 V CA -0.765 61.608 62.300 0.122 0.000 0.945 126 V CB 0.449 32.334 31.823 0.104 0.000 0.992 126 V HN 0.555 nan 8.190 nan 0.000 0.471 127 N N 2.855 121.602 118.700 0.079 0.000 2.395 127 N HA 0.134 4.874 4.740 0.001 0.000 0.246 127 N C -0.187 175.230 175.510 -0.156 0.000 1.246 127 N CA 0.020 53.016 53.050 -0.090 0.000 0.879 127 N CB 1.231 39.665 38.487 -0.088 0.000 1.098 127 N HN 0.652 nan 8.380 nan 0.000 0.444 128 V N -1.085 118.638 119.914 -0.319 0.000 2.547 128 V HA 0.773 4.893 4.120 0.001 0.000 0.299 128 V C -0.944 174.952 176.094 -0.329 0.000 1.040 128 V CA -0.883 61.313 62.300 -0.173 0.000 0.913 128 V CB 1.037 32.845 31.823 -0.026 0.000 0.992 128 V HN 0.577 nan 8.190 nan 0.000 0.449 129 W N 2.779 124.216 121.300 0.229 0.000 2.936 129 W HA 0.726 5.388 4.660 0.002 0.000 0.338 129 W C -2.266 174.341 176.519 0.148 0.000 1.121 129 W CA -1.685 55.786 57.345 0.210 0.000 1.209 129 W CB 1.626 31.160 29.460 0.123 0.000 1.420 129 W HN 0.520 nan 8.180 nan 0.000 0.516 130 P HA -0.001 nan 4.420 nan 0.000 0.272 130 P C -0.473 176.991 177.300 0.272 0.000 1.240 130 P CA -0.097 63.134 63.100 0.217 0.000 0.791 130 P CB 0.776 32.473 31.700 -0.005 0.000 0.978 131 D N -0.158 120.386 120.400 0.240 0.000 2.493 131 D HA -0.086 4.555 4.640 0.001 0.000 0.240 131 D C 1.289 177.716 176.300 0.211 0.000 1.142 131 D CA 0.162 54.281 54.000 0.198 0.000 0.872 131 D CB 0.545 41.436 40.800 0.152 0.000 1.173 131 D HN 0.306 nan 8.370 nan 0.000 0.467 132 E N 1.921 122.213 120.200 0.153 0.000 2.118 132 E HA -0.219 4.132 4.350 0.001 0.000 0.195 132 E C 1.752 178.410 176.600 0.098 0.000 0.992 132 E CA 2.228 58.703 56.400 0.126 0.000 0.804 132 E CB -0.344 29.398 29.700 0.070 0.000 0.741 132 E HN 0.674 nan 8.360 nan 0.000 0.458 133 T N -1.668 112.928 114.554 0.069 0.000 2.915 133 T HA -0.059 4.291 4.350 0.001 0.000 0.269 133 T C 1.650 176.350 174.700 0.000 0.000 1.071 133 T CA 0.989 63.108 62.100 0.032 0.000 1.132 133 T CB -0.144 68.738 68.868 0.024 0.000 0.878 133 T HN 0.074 nan 8.240 nan 0.000 0.479 134 K N 0.402 120.805 120.400 0.006 0.000 2.243 134 K HA 0.028 4.348 4.320 0.001 0.000 0.201 134 K C 0.466 176.821 176.600 -0.407 0.000 1.051 134 K CA 0.691 56.891 56.287 -0.144 0.000 0.970 134 K CB 0.125 32.584 32.500 -0.068 0.000 0.755 134 K HN 0.571 nan 8.250 nan 0.000 0.465 135 H N 0.858 119.961 119.070 0.055 0.000 2.379 135 H HA 0.216 4.772 4.556 0.000 0.000 0.229 135 H C -2.560 172.836 175.328 0.114 0.000 1.423 135 H CA -1.982 54.114 56.048 0.081 0.000 1.375 135 H CB 0.750 30.578 29.762 0.110 0.000 1.592 135 H HN 0.015 nan 8.280 nan 0.000 0.507 136 P HA 0.028 nan 4.420 nan 0.000 0.267 136 P C 1.250 178.617 177.300 0.112 0.000 1.205 136 P CA 1.062 64.214 63.100 0.087 0.000 0.765 136 P CB 0.940 32.662 31.700 0.036 0.000 0.828 137 G N 2.823 111.678 108.800 0.091 0.000 2.205 137 G HA2 -0.388 3.572 3.960 0.001 0.000 0.261 137 G HA3 -0.388 3.572 3.960 0.001 0.000 0.261 137 G C 0.616 175.582 174.900 0.110 0.000 0.980 137 G CA 0.309 45.455 45.100 0.076 0.000 0.632 137 G HN 0.492 nan 8.290 nan 0.000 0.533 138 F N 1.256 121.216 119.950 0.017 0.000 2.084 138 F HA 0.034 4.560 4.527 -0.001 0.000 0.296 138 F C 2.622 178.347 175.800 -0.125 0.000 1.111 138 F CA 2.590 60.593 58.000 0.006 0.000 1.224 138 F CB -0.443 38.574 39.000 0.029 0.000 0.991 138 F HN 0.348 nan 8.300 nan 0.000 0.471 139 Q N 0.161 119.678 119.800 -0.472 0.000 2.061 139 Q HA -0.232 4.108 4.340 0.001 0.000 0.204 139 Q C 1.851 177.354 176.000 -0.829 0.000 0.984 139 Q CA 2.204 57.349 55.803 -1.097 0.000 0.846 139 Q CB -0.316 27.788 28.738 -1.055 0.000 0.902 139 Q HN 0.413 nan 8.270 nan 0.000 0.421 140 D N -0.164 119.975 120.400 -0.436 0.000 2.117 140 D HA -0.163 4.478 4.640 0.001 0.000 0.197 140 D C 1.625 177.792 176.300 -0.221 0.000 0.987 140 D CA 0.950 54.786 54.000 -0.272 0.000 0.829 140 D CB -0.409 40.310 40.800 -0.135 0.000 0.961 140 D HN 0.278 nan 8.370 nan 0.000 0.460 141 F N 1.840 121.640 119.950 -0.250 0.000 2.102 141 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 141 F C 2.254 177.954 175.800 -0.166 0.000 1.105 141 F CA 1.627 59.534 58.000 -0.156 0.000 1.239 141 F CB -0.232 38.705 39.000 -0.106 0.000 0.991 141 F HN -0.070 nan 8.300 nan 0.000 0.474 142 A N -0.020 122.545 122.820 -0.425 0.000 1.898 142 A HA -0.169 4.151 4.320 0.001 0.000 0.216 142 A C 2.129 179.573 177.584 -0.233 0.000 1.181 142 A CA 1.763 53.564 52.037 -0.394 0.000 0.620 142 A CB -0.848 17.661 19.000 -0.817 0.000 0.819 142 A HN 0.553 nan 8.150 nan 0.000 0.442 143 E N -1.005 118.976 120.200 -0.365 0.000 2.072 143 E HA -0.245 4.105 4.350 0.001 0.000 0.191 143 E C 2.239 178.766 176.600 -0.120 0.000 0.985 143 E CA 1.367 57.645 56.400 -0.203 0.000 0.801 143 E CB -0.125 29.433 29.700 -0.237 0.000 0.750 143 E HN 0.669 nan 8.360 nan 0.000 0.452 144 Q N 0.245 119.961 119.800 -0.140 0.000 2.124 144 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 144 Q C 1.810 177.730 176.000 -0.133 0.000 0.977 144 Q CA 1.343 57.109 55.803 -0.060 0.000 0.850 144 Q CB -0.415 28.251 28.738 -0.119 0.000 0.901 144 Q HN 0.386 nan 8.270 nan 0.000 0.429 145 Y N -0.391 119.672 120.300 -0.396 0.000 2.181 145 Y HA -0.281 4.269 4.550 -0.000 0.000 0.288 145 Y C 1.923 177.698 175.900 -0.210 0.000 1.146 145 Y CA 1.927 59.827 58.100 -0.332 0.000 1.164 145 Y CB -0.724 37.516 38.460 -0.365 0.000 0.982 145 Y HN 0.316 nan 8.280 nan 0.000 0.515 146 Y N -0.851 119.178 120.300 -0.452 0.000 2.114 146 Y HA -0.357 4.193 4.550 -0.000 0.000 0.282 146 Y C 1.906 177.355 175.900 -0.751 0.000 1.165 146 Y CA 2.314 60.003 58.100 -0.685 0.000 1.148 146 Y CB -0.707 37.382 38.460 -0.619 0.000 0.972 146 Y HN 0.215 nan 8.280 nan 0.000 0.504 147 W N 0.198 121.488 121.300 -0.017 0.000 2.436 147 W HA -0.131 4.528 4.660 -0.001 0.000 0.284 147 W C 2.051 178.502 176.519 -0.114 0.000 1.225 147 W CA 0.560 57.873 57.345 -0.052 0.000 1.271 147 W CB -0.273 29.147 29.460 -0.067 0.000 1.114 147 W HN 0.041 nan 8.180 nan 0.000 0.559 148 D N -0.019 120.342 120.400 -0.065 0.000 2.097 148 D HA -0.176 4.465 4.640 0.001 0.000 0.197 148 D C 2.257 178.402 176.300 -0.259 0.000 0.984 148 D CA 1.306 55.243 54.000 -0.104 0.000 0.826 148 D CB -0.883 39.858 40.800 -0.099 0.000 0.973 148 D HN 0.007 nan 8.370 nan 0.000 0.460 149 V N 0.141 119.633 119.914 -0.703 0.000 2.667 149 V HA -0.138 3.982 4.120 0.001 0.000 0.252 149 V C 1.946 177.621 176.094 -0.698 0.000 1.065 149 V CA 0.934 62.705 62.300 -0.883 0.000 1.083 149 V CB -0.433 30.545 31.823 -1.407 0.000 0.692 149 V HN 0.091 nan 8.190 nan 0.000 0.468 150 F N 1.651 121.181 119.950 -0.700 0.000 2.095 150 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 150 F C 2.147 178.030 175.800 0.139 0.000 1.104 150 F CA 2.202 60.151 58.000 -0.084 0.000 1.232 150 F CB -0.799 38.219 39.000 0.031 0.000 0.987 150 F HN 0.220 nan 8.300 nan 0.000 0.475 151 G N 0.518 109.506 108.800 0.314 0.000 2.446 151 G HA2 -0.312 3.648 3.960 0.001 0.000 0.217 151 G HA3 -0.312 3.648 3.960 0.001 0.000 0.217 151 G C 1.538 176.576 174.900 0.230 0.000 1.168 151 G CA 1.001 46.284 45.100 0.305 0.000 0.771 151 G HN 0.445 nan 8.290 nan 0.000 0.551 152 L N 1.141 122.454 121.223 0.149 0.000 2.046 152 L HA -0.001 4.340 4.340 0.001 0.000 0.208 152 L C 2.819 179.657 176.870 -0.053 0.000 1.077 152 L CA 2.521 57.427 54.840 0.110 0.000 0.747 152 L CB -0.712 41.326 42.059 -0.035 0.000 0.896 152 L HN 0.161 nan 8.230 nan 0.000 0.432 153 S N -0.860 114.791 115.700 -0.083 0.000 2.383 153 S HA -0.139 4.332 4.470 0.001 0.000 0.227 153 S C 1.982 176.495 174.600 -0.145 0.000 1.026 153 S CA 1.269 59.396 58.200 -0.122 0.000 0.981 153 S CB -0.308 62.857 63.200 -0.058 0.000 0.818 153 S HN 0.574 nan 8.310 nan 0.000 0.472 154 S N 1.734 117.409 115.700 -0.040 0.000 2.368 154 S HA -0.073 4.398 4.470 0.001 0.000 0.225 154 S C 2.286 176.875 174.600 -0.018 0.000 1.030 154 S CA 1.045 59.262 58.200 0.028 0.000 0.999 154 S CB -0.507 62.749 63.200 0.094 0.000 0.844 154 S HN 0.618 nan 8.310 nan 0.000 0.459 155 A N 1.459 124.208 122.820 -0.119 0.000 1.877 155 A HA -0.019 4.302 4.320 0.001 0.000 0.216 155 A C 2.127 179.620 177.584 -0.151 0.000 1.186 155 A CA 1.200 53.071 52.037 -0.276 0.000 0.620 155 A CB -0.789 17.699 19.000 -0.854 0.000 0.822 155 A HN 0.450 nan 8.150 nan 0.000 0.443 156 L N -0.587 120.584 121.223 -0.087 0.000 2.042 156 L HA -0.199 4.142 4.340 0.001 0.000 0.210 156 L C 2.549 179.536 176.870 0.196 0.000 1.076 156 L CA 1.106 55.983 54.840 0.063 0.000 0.749 156 L CB -0.577 41.550 42.059 0.113 0.000 0.893 156 L HN 0.377 nan 8.230 nan 0.000 0.432 157 L N -0.386 120.908 121.223 0.118 0.000 2.131 157 L HA -0.231 4.110 4.340 0.001 0.000 0.210 157 L C 2.616 179.677 176.870 0.318 0.000 1.092 157 L CA 1.342 56.302 54.840 0.201 0.000 0.759 157 L CB -0.466 41.631 42.059 0.063 0.000 0.903 157 L HN 0.255 nan 8.230 nan 0.000 0.435 158 K N -0.061 120.447 120.400 0.180 0.000 2.057 158 K HA -0.118 4.202 4.320 0.001 0.000 0.207 158 K C 2.161 178.851 176.600 0.150 0.000 1.049 158 K CA 1.306 57.685 56.287 0.155 0.000 0.931 158 K CB -0.467 32.072 32.500 0.065 0.000 0.714 158 K HN 0.389 nan 8.250 nan 0.000 0.440 159 G N 0.274 109.132 108.800 0.097 0.000 2.421 159 G HA2 -0.246 3.714 3.960 0.001 0.000 0.216 159 G HA3 -0.246 3.714 3.960 0.001 0.000 0.216 159 G C 1.236 176.187 174.900 0.085 0.000 1.171 159 G CA 0.705 45.821 45.100 0.027 0.000 0.775 159 G HN 0.233 nan 8.290 nan 0.000 0.543 160 Y N 1.293 121.709 120.300 0.194 0.000 2.165 160 Y HA -0.049 4.501 4.550 0.000 0.000 0.286 160 Y C 3.185 179.369 175.900 0.474 0.000 1.155 160 Y CA 1.070 59.367 58.100 0.327 0.000 1.164 160 Y CB -0.157 38.452 38.460 0.249 0.000 0.978 160 Y HN 0.277 nan 8.280 nan 0.000 0.513 161 A N 0.078 123.278 122.820 0.633 0.000 1.877 161 A HA -0.169 4.151 4.320 0.001 0.000 0.216 161 A C 2.208 179.874 177.584 0.136 0.000 1.186 161 A CA 1.631 53.877 52.037 0.349 0.000 0.620 161 A CB -1.110 18.042 19.000 0.254 0.000 0.822 161 A HN 0.467 nan 8.150 nan 0.000 0.443 162 L N -0.690 120.609 121.223 0.127 0.000 2.042 162 L HA -0.226 4.114 4.340 0.001 0.000 0.210 162 L C 3.082 179.994 176.870 0.071 0.000 1.076 162 L CA 1.070 55.944 54.840 0.057 0.000 0.749 162 L CB -0.592 41.491 42.059 0.040 0.000 0.893 162 L HN 0.451 nan 8.230 nan 0.000 0.432 163 A N -0.053 122.848 122.820 0.134 0.000 1.978 163 A HA -0.151 4.169 4.320 0.001 0.000 0.220 163 A C 2.069 179.791 177.584 0.231 0.000 1.170 163 A CA 1.442 53.588 52.037 0.182 0.000 0.636 163 A CB -0.597 18.544 19.000 0.236 0.000 0.810 163 A HN 0.425 nan 8.150 nan 0.000 0.448 164 L N -1.153 120.193 121.223 0.204 0.000 2.611 164 L HA 0.247 4.587 4.340 0.001 0.000 0.229 164 L C 1.509 178.350 176.870 -0.048 0.000 1.137 164 L CA 0.462 55.374 54.840 0.120 0.000 0.901 164 L CB -0.060 42.121 42.059 0.203 0.000 1.098 164 L HN 0.566 nan 8.230 nan 0.000 0.456 165 G N -0.382 108.380 108.800 -0.063 0.000 2.136 165 G HA2 -0.222 3.738 3.960 0.001 0.000 0.242 165 G HA3 -0.222 3.738 3.960 0.001 0.000 0.242 165 G C 0.291 175.051 174.900 -0.234 0.000 0.989 165 G CA -0.041 44.983 45.100 -0.127 0.000 0.682 165 G HN 0.174 nan 8.290 nan 0.000 0.522 166 K N 0.537 120.757 120.400 -0.300 0.000 2.210 166 K HA 0.546 4.867 4.320 0.001 0.000 0.236 166 K C 0.726 177.220 176.600 -0.176 0.000 1.016 166 K CA -0.481 55.565 56.287 -0.403 0.000 0.913 166 K CB 0.925 32.914 32.500 -0.852 0.000 1.141 166 K HN 0.561 nan 8.250 nan 0.000 0.462 167 E N 0.016 120.150 120.200 -0.110 0.000 2.404 167 E HA -0.040 4.310 4.350 0.001 0.000 0.261 167 E C 0.680 177.302 176.600 0.035 0.000 1.074 167 E CA 0.184 56.574 56.400 -0.018 0.000 0.917 167 E CB 0.386 30.091 29.700 0.008 0.000 0.965 167 E HN 0.580 nan 8.360 nan 0.000 0.433 168 E N 2.261 122.490 120.200 0.048 0.000 2.268 168 E HA -0.241 4.110 4.350 0.001 0.000 0.195 168 E C 0.434 177.105 176.600 0.119 0.000 0.995 168 E CA 1.346 57.796 56.400 0.083 0.000 0.836 168 E CB -0.381 29.359 29.700 0.067 0.000 0.763 168 E HN 0.646 nan 8.360 nan 0.000 0.491 169 N N -0.272 118.487 118.700 0.099 0.000 2.370 169 N HA 0.067 4.807 4.740 0.001 0.000 0.198 169 N C 0.634 176.204 175.510 0.099 0.000 1.156 169 N CA -0.182 52.927 53.050 0.098 0.000 0.839 169 N CB -0.076 38.443 38.487 0.054 0.000 0.989 169 N HN 0.131 nan 8.380 nan 0.000 0.468 170 F N 0.454 120.357 119.950 -0.079 0.000 2.126 170 F HA -0.175 4.352 4.527 0.000 0.000 0.299 170 F C 1.074 176.793 175.800 -0.136 0.000 1.096 170 F CA 1.680 59.562 58.000 -0.197 0.000 1.255 170 F CB -0.021 38.733 39.000 -0.411 0.000 0.997 170 F HN 0.016 nan 8.300 nan 0.000 0.479 171 F N -0.632 119.461 119.950 0.237 0.000 2.317 171 F HA 0.196 4.724 4.527 0.001 0.000 0.290 171 F C 2.470 178.361 175.800 0.152 0.000 1.075 171 F CA 0.555 58.655 58.000 0.166 0.000 1.380 171 F CB -1.127 37.973 39.000 0.167 0.000 1.093 171 F HN -0.051 nan 8.300 nan 0.000 0.524 172 A N 1.422 124.425 122.820 0.305 0.000 2.019 172 A HA -0.197 4.123 4.320 0.001 0.000 0.219 172 A C 2.241 179.941 177.584 0.192 0.000 1.164 172 A CA 1.593 53.784 52.037 0.256 0.000 0.644 172 A CB -0.876 18.247 19.000 0.205 0.000 0.805 172 A HN 0.481 nan 8.150 nan 0.000 0.449 173 R N -1.165 119.364 120.500 0.049 0.000 2.193 173 R HA -0.135 4.205 4.340 0.001 0.000 0.229 173 R C 0.984 177.178 176.300 -0.177 0.000 1.110 173 R CA 1.662 57.700 56.100 -0.104 0.000 0.988 173 R CB -0.675 29.481 30.300 -0.239 0.000 0.871 173 R HN 0.636 nan 8.270 nan 0.000 0.458 174 H N -0.766 118.380 119.070 0.127 0.000 2.539 174 H HA 0.107 4.664 4.556 0.001 0.000 0.269 174 H C -0.593 174.870 175.328 0.225 0.000 0.980 174 H CA 0.021 56.151 56.048 0.136 0.000 1.152 174 H CB 0.166 29.981 29.762 0.089 0.000 1.407 174 H HN 0.158 nan 8.280 nan 0.000 0.564 175 F N 2.325 122.367 119.950 0.154 0.000 2.443 175 F HA 0.326 4.853 4.527 0.000 0.000 0.369 175 F C -0.673 175.323 175.800 0.327 0.000 1.090 175 F CA -0.790 57.299 58.000 0.149 0.000 1.129 175 F CB 0.411 39.411 39.000 -0.001 0.000 1.367 175 F HN -0.280 nan 8.300 nan 0.000 0.465 176 K N 6.414 126.915 120.400 0.168 0.000 2.378 176 K HA 0.349 4.670 4.320 0.001 0.000 0.252 176 K C -2.226 174.435 176.600 0.101 0.000 0.931 176 K CA -1.860 54.536 56.287 0.181 0.000 0.794 176 K CB 2.200 34.787 32.500 0.144 0.000 1.181 176 K HN 0.185 nan 8.250 nan 0.000 0.425 177 P HA -0.191 nan 4.420 nan 0.000 0.216 177 P C 0.257 177.576 177.300 0.033 0.000 1.150 177 P CA 1.315 64.292 63.100 -0.204 0.000 0.843 177 P CB 0.297 31.674 31.700 -0.538 0.000 0.787 178 D N -1.093 119.349 120.400 0.071 0.000 2.269 178 D HA -0.105 4.536 4.640 0.001 0.000 0.208 178 D C 0.922 177.453 176.300 0.385 0.000 0.963 178 D CA 1.332 55.445 54.000 0.189 0.000 0.864 178 D CB -0.236 40.642 40.800 0.130 0.000 0.936 178 D HN 0.400 nan 8.370 nan 0.000 0.505 179 D N -2.150 118.451 120.400 0.336 0.000 2.525 179 D HA -0.021 4.620 4.640 0.001 0.000 0.231 179 D C 0.452 177.012 176.300 0.434 0.000 1.216 179 D CA -0.224 54.071 54.000 0.492 0.000 0.813 179 D CB -0.484 40.573 40.800 0.429 0.000 1.108 179 D HN -0.204 nan 8.370 nan 0.000 0.524 180 T N 0.721 115.437 114.554 0.269 0.000 2.934 180 T HA 0.076 4.427 4.350 0.001 0.000 0.306 180 T C 0.994 175.838 174.700 0.241 0.000 1.042 180 T CA -0.019 62.230 62.100 0.247 0.000 1.145 180 T CB 0.320 69.329 68.868 0.235 0.000 0.982 180 T HN 0.191 nan 8.240 nan 0.000 0.544 181 L N 3.865 125.224 121.223 0.227 0.000 2.612 181 L HA 0.315 4.655 4.340 0.001 0.000 0.230 181 L C 1.621 178.565 176.870 0.123 0.000 1.140 181 L CA -0.460 54.501 54.840 0.201 0.000 0.896 181 L CB -0.692 41.467 42.059 0.166 0.000 1.065 181 L HN 0.729 nan 8.230 nan 0.000 0.447 182 A N 0.370 123.248 122.820 0.096 0.000 2.507 182 A HA 0.356 4.677 4.320 0.001 0.000 0.235 182 A C 0.515 178.092 177.584 -0.013 0.000 1.070 182 A CA 0.235 52.206 52.037 -0.109 0.000 0.768 182 A CB 0.182 18.981 19.000 -0.335 0.000 1.011 182 A HN 0.344 nan 8.150 nan 0.000 0.502 183 S N 0.160 115.783 115.700 -0.129 0.000 2.548 183 S HA 0.675 5.145 4.470 0.001 0.000 0.286 183 S C -0.803 173.775 174.600 -0.037 0.000 1.098 183 S CA -0.743 57.463 58.200 0.010 0.000 0.930 183 S CB 1.452 64.694 63.200 0.070 0.000 1.070 183 S HN 0.814 nan 8.310 nan 0.000 0.480 184 V N 2.010 121.834 119.914 -0.150 0.000 2.472 184 V HA 0.601 4.722 4.120 0.001 0.000 0.290 184 V C -0.559 175.418 176.094 -0.195 0.000 1.037 184 V CA -0.598 61.579 62.300 -0.205 0.000 0.908 184 V CB 1.531 33.039 31.823 -0.524 0.000 0.985 184 V HN 0.838 nan 8.190 nan 0.000 0.454 185 V N 5.893 125.782 119.914 -0.042 0.000 2.444 185 V HA 0.441 4.561 4.120 0.001 0.000 0.294 185 V C -0.290 175.868 176.094 0.106 0.000 1.022 185 V CA -0.545 61.750 62.300 -0.008 0.000 0.850 185 V CB 1.708 33.518 31.823 -0.022 0.000 0.992 185 V HN 0.648 nan 8.190 nan 0.000 0.426 186 L N 6.206 127.558 121.223 0.215 0.000 2.315 186 L HA 0.526 4.866 4.340 0.001 0.000 0.278 186 L C -0.420 176.676 176.870 0.378 0.000 1.088 186 L CA -0.043 54.997 54.840 0.332 0.000 0.899 186 L CB 0.266 42.567 42.059 0.404 0.000 1.277 186 L HN 0.504 nan 8.230 nan 0.000 0.431 187 I N 3.137 123.852 120.570 0.242 0.000 2.342 187 I HA 0.331 4.501 4.170 0.001 0.000 0.291 187 I C 0.426 176.549 176.117 0.009 0.000 1.010 187 I CA -0.319 61.007 61.300 0.043 0.000 1.308 187 I CB 1.267 39.236 38.000 -0.052 0.000 1.400 187 I HN 0.554 nan 8.210 nan 0.000 0.488 188 R N 6.331 126.631 120.500 -0.333 0.000 2.255 188 R HA 0.369 4.710 4.340 0.001 0.000 0.326 188 R C -1.728 174.390 176.300 -0.302 0.000 0.986 188 R CA -0.513 55.341 56.100 -0.411 0.000 0.847 188 R CB 0.763 30.588 30.300 -0.792 0.000 1.111 188 R HN 0.485 nan 8.270 nan 0.000 0.452 189 Y N 6.253 126.534 120.300 -0.032 0.000 2.342 189 Y HA 0.341 4.891 4.550 0.000 0.000 0.338 189 Y C -1.786 174.147 175.900 0.055 0.000 0.965 189 Y CA -2.036 56.086 58.100 0.036 0.000 1.159 189 Y CB 1.658 40.157 38.460 0.064 0.000 1.157 189 Y HN 0.511 nan 8.280 nan 0.000 0.486 190 P HA 0.057 nan 4.420 nan 0.000 0.282 190 P C -1.308 176.142 177.300 0.249 0.000 1.259 190 P CA -0.464 62.727 63.100 0.152 0.000 0.826 190 P CB 1.375 33.096 31.700 0.034 0.000 1.064 191 Y N 2.467 122.836 120.300 0.114 0.000 2.335 191 Y HA 0.464 5.015 4.550 0.001 0.000 0.331 191 Y C -0.854 175.108 175.900 0.102 0.000 1.094 191 Y CA 0.091 58.271 58.100 0.134 0.000 1.253 191 Y CB 0.319 38.824 38.460 0.075 0.000 1.203 191 Y HN 0.178 nan 8.280 nan 0.000 0.508 192 L N 6.046 126.942 121.223 -0.546 0.000 2.436 192 L HA 0.357 4.698 4.340 0.001 0.000 0.268 192 L C -1.568 174.995 176.870 -0.512 0.000 0.974 192 L CA -0.887 53.674 54.840 -0.465 0.000 0.826 192 L CB 2.160 43.940 42.059 -0.464 0.000 1.291 192 L HN 0.564 nan 8.230 nan 0.000 0.406 193 D N 3.840 124.040 120.400 -0.333 0.000 2.473 193 D HA 0.475 5.115 4.640 0.001 0.000 0.253 193 D C -2.206 174.068 176.300 -0.042 0.000 1.233 193 D CA -0.917 52.999 54.000 -0.139 0.000 0.908 193 D CB 1.562 42.347 40.800 -0.024 0.000 1.170 193 D HN 0.241 nan 8.370 nan 0.000 0.558 194 P HA 0.254 nan 4.420 nan 0.000 0.276 194 P C -1.111 176.199 177.300 0.017 0.000 1.244 194 P CA -0.481 62.629 63.100 0.018 0.000 0.801 194 P CB 0.660 32.376 31.700 0.027 0.000 1.006 195 Y N 2.475 122.768 120.300 -0.011 0.000 2.383 195 Y HA 0.244 4.795 4.550 0.000 0.000 0.344 195 Y C -1.756 174.126 175.900 -0.029 0.000 0.986 195 Y CA -2.066 56.049 58.100 0.025 0.000 1.175 195 Y CB 0.891 39.469 38.460 0.196 0.000 1.152 195 Y HN 0.265 nan 8.280 nan 0.000 0.511 196 P HA -0.012 nan 4.420 nan 0.000 0.271 196 P C 0.026 177.361 177.300 0.058 0.000 1.220 196 P CA 0.095 63.212 63.100 0.029 0.000 0.768 196 P CB 1.295 32.976 31.700 -0.031 0.000 0.848 197 E N 2.703 122.892 120.200 -0.018 0.000 2.209 197 E HA -0.159 4.192 4.350 0.001 0.000 0.196 197 E C 1.878 178.443 176.600 -0.059 0.000 0.993 197 E CA 1.416 57.764 56.400 -0.087 0.000 0.819 197 E CB -0.468 29.175 29.700 -0.094 0.000 0.745 197 E HN 0.604 nan 8.360 nan 0.000 0.477 198 A N 0.906 123.714 122.820 -0.021 0.000 2.070 198 A HA -0.011 4.309 4.320 0.001 0.000 0.220 198 A C 2.129 179.724 177.584 0.017 0.000 1.159 198 A CA 1.458 53.490 52.037 -0.008 0.000 0.656 198 A CB -0.152 18.848 19.000 -0.001 0.000 0.800 198 A HN 0.196 nan 8.150 nan 0.000 0.453 199 A N -0.849 122.002 122.820 0.051 0.000 2.307 199 A HA 0.518 4.839 4.320 0.001 0.000 0.218 199 A C 0.462 178.130 177.584 0.141 0.000 1.228 199 A CA -0.140 51.971 52.037 0.124 0.000 0.857 199 A CB -0.232 18.872 19.000 0.173 0.000 0.897 199 A HN 0.391 nan 8.150 nan 0.000 0.495 200 I N 0.495 121.054 120.570 -0.017 0.000 2.406 200 I HA 0.299 4.469 4.170 0.001 0.000 0.290 200 I C -0.496 175.565 176.117 -0.093 0.000 0.999 200 I CA -0.680 60.523 61.300 -0.162 0.000 1.124 200 I CB 1.964 39.640 38.000 -0.540 0.000 1.289 200 I HN 0.029 nan 8.210 nan 0.000 0.441 201 K N 3.422 123.799 120.400 -0.040 0.000 2.095 201 K HA 0.649 4.969 4.320 0.001 0.000 0.252 201 K C -0.602 175.973 176.600 -0.041 0.000 0.977 201 K CA -0.600 55.669 56.287 -0.030 0.000 0.900 201 K CB 1.513 34.010 32.500 -0.005 0.000 1.060 201 K HN 0.416 nan 8.250 nan 0.000 0.449 202 T N 1.071 115.604 114.554 -0.035 0.000 2.812 202 T HA 0.504 4.854 4.350 0.001 0.000 0.282 202 T C -0.592 174.100 174.700 -0.014 0.000 0.990 202 T CA -0.742 61.340 62.100 -0.031 0.000 0.960 202 T CB 1.500 70.344 68.868 -0.040 0.000 0.948 202 T HN 0.667 nan 8.240 nan 0.000 0.438 203 A N 2.132 124.942 122.820 -0.017 0.000 2.346 203 A HA 0.710 5.030 4.320 0.001 0.000 0.252 203 A C 1.784 179.366 177.584 -0.005 0.000 1.089 203 A CA 0.078 52.107 52.037 -0.014 0.000 0.797 203 A CB -0.226 18.730 19.000 -0.073 0.000 1.047 203 A HN 1.036 nan 8.150 nan 0.000 0.494 204 A N 0.355 123.182 122.820 0.012 0.000 1.986 204 A HA -0.173 4.147 4.320 0.001 0.000 0.220 204 A C 1.375 178.963 177.584 0.007 0.000 1.171 204 A CA 2.202 54.248 52.037 0.015 0.000 0.640 204 A CB -0.695 18.320 19.000 0.024 0.000 0.811 204 A HN 0.920 nan 8.150 nan 0.000 0.451 205 D N -2.306 118.094 120.400 -0.000 0.000 2.328 205 D HA 0.291 4.931 4.640 0.001 0.000 0.226 205 D C 1.120 177.420 176.300 -0.001 0.000 1.066 205 D CA 0.882 54.886 54.000 0.006 0.000 0.861 205 D CB -0.609 40.205 40.800 0.023 0.000 0.912 205 D HN 0.798 nan 8.370 nan 0.000 0.521 206 G N -0.551 108.244 108.800 -0.008 0.000 2.176 206 G HA2 -0.269 3.692 3.960 0.001 0.000 0.253 206 G HA3 -0.269 3.692 3.960 0.001 0.000 0.253 206 G C 0.399 175.294 174.900 -0.008 0.000 0.979 206 G CA 0.321 45.416 45.100 -0.007 0.000 0.641 206 G HN 0.462 nan 8.290 nan 0.000 0.530 207 T N 2.009 116.553 114.554 -0.017 0.000 2.870 207 T HA 0.405 4.755 4.350 0.001 0.000 0.300 207 T C 0.622 175.325 174.700 0.005 0.000 0.989 207 T CA 0.171 62.266 62.100 -0.008 0.000 1.139 207 T CB 1.038 69.880 68.868 -0.044 0.000 0.920 207 T HN 0.341 nan 8.240 nan 0.000 0.537 208 K N 3.249 123.679 120.400 0.050 0.000 2.322 208 K HA 0.404 4.724 4.320 0.001 0.000 0.283 208 K C -0.399 176.282 176.600 0.135 0.000 1.042 208 K CA -0.167 56.161 56.287 0.068 0.000 0.958 208 K CB 0.499 33.063 32.500 0.107 0.000 0.984 208 K HN 0.442 nan 8.250 nan 0.000 0.473 209 L N 1.158 122.442 121.223 0.102 0.000 2.354 209 L HA 0.273 4.614 4.340 0.001 0.000 0.264 209 L C 0.746 177.730 176.870 0.190 0.000 1.008 209 L CA -0.572 54.347 54.840 0.131 0.000 0.819 209 L CB 2.161 44.262 42.059 0.070 0.000 1.339 209 L HN 0.609 nan 8.230 nan 0.000 0.420 210 S N 0.731 116.575 115.700 0.241 0.000 2.483 210 S HA 0.232 4.702 4.470 0.001 0.000 0.221 210 S C -0.385 174.442 174.600 0.378 0.000 1.030 210 S CA 0.333 58.730 58.200 0.328 0.000 0.925 210 S CB 0.289 63.720 63.200 0.385 0.000 0.795 210 S HN 0.423 nan 8.310 nan 0.000 0.511 211 F N 1.861 121.891 119.950 0.134 0.000 2.605 211 F HA 0.396 4.924 4.527 0.002 0.000 0.320 211 F C -0.480 175.370 175.800 0.083 0.000 1.159 211 F CA -0.883 57.173 58.000 0.094 0.000 0.999 211 F CB 1.127 40.192 39.000 0.108 0.000 1.258 211 F HN -0.218 nan 8.300 nan 0.000 0.464 212 E N 4.099 124.056 120.200 -0.404 0.000 2.397 212 E HA 0.012 4.362 4.350 0.001 0.000 0.254 212 E C -0.384 176.175 176.600 -0.068 0.000 1.231 212 E CA -0.223 56.037 56.400 -0.234 0.000 0.954 212 E CB 0.476 29.970 29.700 -0.343 0.000 1.024 212 E HN 0.671 nan 8.360 nan 0.000 0.481 213 W N 2.830 124.122 121.300 -0.013 0.000 2.293 213 W HA 0.080 4.740 4.660 0.000 0.000 0.342 213 W C -0.087 176.493 176.519 0.102 0.000 1.274 213 W CA 0.066 57.452 57.345 0.070 0.000 1.290 213 W CB -0.314 29.210 29.460 0.107 0.000 1.176 213 W HN 0.483 nan 8.180 nan 0.000 0.570 214 H N -0.581 118.578 119.070 0.148 0.000 2.987 214 H HA 0.380 4.937 4.556 0.000 0.000 0.316 214 H C -1.714 173.663 175.328 0.082 0.000 1.380 214 H CA -0.942 55.096 56.048 -0.016 0.000 1.160 214 H CB 0.660 30.361 29.762 -0.101 0.000 1.865 214 H HN 0.554 nan 8.280 nan 0.000 0.521 215 E N 0.914 121.183 120.200 0.115 0.000 2.231 215 E HA 0.204 4.554 4.350 0.001 0.000 0.277 215 E C -0.823 175.934 176.600 0.261 0.000 0.999 215 E CA -0.872 55.613 56.400 0.142 0.000 0.827 215 E CB 1.287 31.094 29.700 0.178 0.000 1.101 215 E HN 0.353 nan 8.360 nan 0.000 0.393 216 D N 1.056 121.656 120.400 0.334 0.000 2.372 216 D HA 0.071 4.711 4.640 0.001 0.000 0.243 216 D C -0.599 175.830 176.300 0.215 0.000 1.121 216 D CA -0.154 54.056 54.000 0.349 0.000 0.898 216 D CB 1.166 42.197 40.800 0.384 0.000 1.202 216 D HN 0.012 nan 8.370 nan 0.000 0.428 217 V N 2.546 122.511 119.914 0.084 0.000 2.299 217 V HA 0.397 4.517 4.120 0.001 0.000 0.255 217 V C 0.227 176.392 176.094 0.118 0.000 1.100 217 V CA -0.003 62.319 62.300 0.038 0.000 0.938 217 V CB -0.615 31.085 31.823 -0.204 0.000 1.139 217 V HN 0.699 nan 8.190 nan 0.000 0.490 218 S N 3.493 119.390 115.700 0.329 0.000 2.627 218 S HA 0.444 4.915 4.470 0.001 0.000 0.268 218 S C -0.250 174.492 174.600 0.237 0.000 1.130 218 S CA -0.597 57.780 58.200 0.296 0.000 0.819 218 S CB 1.655 64.999 63.200 0.240 0.000 1.100 218 S HN 0.278 nan 8.310 nan 0.000 0.465 219 L N 1.205 122.495 121.223 0.113 0.000 2.034 219 L HA 0.545 4.886 4.340 0.001 0.000 0.203 219 L C 0.604 177.346 176.870 -0.213 0.000 1.074 219 L CA 1.771 56.584 54.840 -0.045 0.000 0.748 219 L CB -0.549 41.400 42.059 -0.182 0.000 0.905 219 L HN 0.854 nan 8.230 nan 0.000 0.439 220 I N -4.434 115.975 120.570 -0.269 0.000 3.042 220 I HA 0.511 4.682 4.170 0.001 0.000 0.310 220 I C -0.954 175.073 176.117 -0.150 0.000 1.117 220 I CA -0.601 60.534 61.300 -0.274 0.000 1.003 220 I CB 2.084 39.830 38.000 -0.424 0.000 1.228 220 I HN -0.205 nan 8.210 nan 0.000 0.443 221 T N 3.027 117.512 114.554 -0.114 0.000 2.807 221 T HA 0.584 4.934 4.350 0.001 0.000 0.279 221 T C -0.642 173.986 174.700 -0.119 0.000 0.993 221 T CA -0.468 61.584 62.100 -0.080 0.000 0.970 221 T CB 1.879 70.769 68.868 0.038 0.000 0.950 221 T HN 0.432 nan 8.240 nan 0.000 0.441 222 V N 4.626 124.485 119.914 -0.092 0.000 2.325 222 V HA 0.485 4.605 4.120 0.001 0.000 0.280 222 V C -0.848 175.330 176.094 0.140 0.000 1.016 222 V CA -0.734 61.560 62.300 -0.009 0.000 0.818 222 V CB 1.070 32.868 31.823 -0.041 0.000 1.019 222 V HN 0.670 nan 8.190 nan 0.000 0.434 223 L N 5.643 126.992 121.223 0.210 0.000 2.356 223 L HA 0.640 4.980 4.340 0.001 0.000 0.277 223 L C -1.108 175.878 176.870 0.194 0.000 0.996 223 L CA -0.462 54.484 54.840 0.177 0.000 0.822 223 L CB 1.628 43.713 42.059 0.043 0.000 1.256 223 L HN 0.595 nan 8.230 nan 0.000 0.413 224 Y N 4.316 124.634 120.300 0.030 0.000 2.342 224 Y HA 0.657 5.208 4.550 0.002 0.000 0.334 224 Y C -0.737 175.141 175.900 -0.036 0.000 1.067 224 Y CA -0.130 57.861 58.100 -0.182 0.000 1.128 224 Y CB 1.133 39.421 38.460 -0.287 0.000 1.200 224 Y HN 0.697 nan 8.280 nan 0.000 0.464 225 Q N 3.163 122.413 119.800 -0.917 0.000 2.421 225 Q HA 0.423 4.763 4.340 0.001 0.000 0.280 225 Q C -0.672 174.809 176.000 -0.865 0.000 1.085 225 Q CA -1.232 54.191 55.803 -0.633 0.000 0.807 225 Q CB 2.299 30.892 28.738 -0.241 0.000 1.405 225 Q HN 0.738 nan 8.270 nan 0.000 0.419 226 S N 1.095 116.572 115.700 -0.372 0.000 2.563 226 S HA -0.073 4.397 4.470 0.001 0.000 0.269 226 S C 0.400 174.896 174.600 -0.174 0.000 1.364 226 S CA -0.212 57.885 58.200 -0.172 0.000 1.010 226 S CB 0.095 63.281 63.200 -0.024 0.000 0.877 226 S HN 0.664 nan 8.310 nan 0.000 0.549 227 N N 0.911 119.549 118.700 -0.104 0.000 3.254 227 N HA 0.213 4.953 4.740 0.001 0.000 0.308 227 N C -1.382 174.081 175.510 -0.078 0.000 1.281 227 N CA -0.221 52.772 53.050 -0.095 0.000 1.212 227 N CB -0.123 38.324 38.487 -0.068 0.000 1.478 227 N HN 0.181 nan 8.380 nan 0.000 0.548 228 V N 1.839 121.700 119.914 -0.088 0.000 2.524 228 V HA 0.154 4.274 4.120 0.001 0.000 0.297 228 V C 0.039 176.073 176.094 -0.099 0.000 1.035 228 V CA -0.953 61.294 62.300 -0.088 0.000 0.867 228 V CB 1.530 33.300 31.823 -0.087 0.000 1.004 228 V HN 0.404 nan 8.190 nan 0.000 0.426 229 Q N 3.702 123.448 119.800 -0.090 0.000 2.330 229 Q HA 0.103 4.443 4.340 0.001 0.000 0.279 229 Q C 0.452 176.390 176.000 -0.103 0.000 1.024 229 Q CA 1.201 56.955 55.803 -0.081 0.000 0.900 229 Q CB 0.939 29.638 28.738 -0.065 0.000 1.221 229 Q HN 1.090 nan 8.270 nan 0.000 0.396 230 N N 2.251 120.895 118.700 -0.093 0.000 2.011 230 N HA 0.088 4.829 4.740 0.001 0.000 0.254 230 N C -0.448 175.026 175.510 -0.060 0.000 1.205 230 N CA -0.278 52.709 53.050 -0.105 0.000 0.783 230 N CB -0.065 38.323 38.487 -0.164 0.000 1.472 230 N HN 0.319 nan 8.380 nan 0.000 0.524 231 L N 1.566 122.758 121.223 -0.053 0.000 2.371 231 L HA 0.395 4.735 4.340 0.001 0.000 0.272 231 L C -0.313 176.536 176.870 -0.034 0.000 1.124 231 L CA -0.214 54.610 54.840 -0.026 0.000 0.816 231 L CB 1.288 43.292 42.059 -0.091 0.000 1.129 231 L HN 0.306 nan 8.230 nan 0.000 0.448 232 Q N 1.809 121.638 119.800 0.048 0.000 2.397 232 Q HA 0.584 4.925 4.340 0.001 0.000 0.275 232 Q C -1.373 174.754 176.000 0.211 0.000 1.090 232 Q CA -0.686 55.181 55.803 0.106 0.000 0.809 232 Q CB 3.472 32.312 28.738 0.170 0.000 1.362 232 Q HN 0.402 nan 8.270 nan 0.000 0.431 233 V N 1.284 121.283 119.914 0.141 0.000 2.555 233 V HA 0.306 4.427 4.120 0.001 0.000 0.302 233 V C -0.872 175.205 176.094 -0.027 0.000 1.038 233 V CA -0.493 61.892 62.300 0.142 0.000 0.887 233 V CB 1.849 33.717 31.823 0.075 0.000 0.991 233 V HN 0.831 nan 8.190 nan 0.000 0.434 234 E N 3.983 124.021 120.200 -0.271 0.000 2.290 234 E HA 0.476 4.827 4.350 0.001 0.000 0.277 234 E C -0.175 176.258 176.600 -0.277 0.000 1.035 234 E CA -0.049 55.932 56.400 -0.698 0.000 0.873 234 E CB 0.898 30.079 29.700 -0.865 0.000 1.029 234 E HN 0.962 nan 8.360 nan 0.000 0.419 235 T N 0.316 114.725 114.554 -0.240 0.000 2.831 235 T HA 0.573 4.924 4.350 0.001 0.000 0.287 235 T C 0.922 175.546 174.700 -0.127 0.000 1.070 235 T CA -0.199 61.827 62.100 -0.123 0.000 1.010 235 T CB 1.306 70.137 68.868 -0.062 0.000 1.264 235 T HN 0.323 nan 8.240 nan 0.000 0.532 236 A N 0.309 123.081 122.820 -0.080 0.000 1.972 236 A HA 0.364 4.685 4.320 0.001 0.000 0.219 236 A C 2.217 179.769 177.584 -0.053 0.000 1.169 236 A CA 1.487 53.485 52.037 -0.065 0.000 0.635 236 A CB -1.315 17.659 19.000 -0.043 0.000 0.810 236 A HN 1.372 nan 8.150 nan 0.000 0.446 237 A N -1.112 121.683 122.820 -0.042 0.000 2.359 237 A HA 0.506 4.826 4.320 0.001 0.000 0.240 237 A C 1.121 178.690 177.584 -0.025 0.000 1.306 237 A CA 0.982 53.002 52.037 -0.027 0.000 0.898 237 A CB -1.267 nan 19.000 nan 0.000 0.956 237 A HN 2.026 nan 8.150 nan 0.000 0.497 238 G N -1.647 107.120 108.800 -0.056 0.000 2.434 238 G HA2 -0.029 3.931 3.960 0.001 0.000 0.671 238 G HA3 -0.029 3.931 3.960 0.001 0.000 0.671 238 G C -0.662 174.190 174.900 -0.080 0.000 1.280 238 G CA -0.894 44.181 45.100 -0.043 0.000 0.975 238 G HN 0.252 nan 8.290 nan 0.000 0.510 239 Y N 1.523 121.819 120.300 -0.008 0.000 2.526 239 Y HA 0.443 4.993 4.550 0.000 0.000 0.330 239 Y C 1.408 177.307 175.900 -0.002 0.000 1.156 239 Y CA 0.788 58.889 58.100 0.001 0.000 1.419 239 Y CB 0.786 39.252 38.460 0.009 0.000 1.250 239 Y HN 0.508 nan 8.280 nan 0.000 0.540 240 Q N 2.070 121.944 119.800 0.124 0.000 2.377 240 Q HA 0.265 4.606 4.340 0.001 0.000 0.271 240 Q C -1.451 174.576 176.000 0.046 0.000 1.077 240 Q CA -1.280 54.560 55.803 0.062 0.000 0.820 240 Q CB 1.940 30.689 28.738 0.019 0.000 1.347 240 Q HN 0.533 nan 8.270 nan 0.000 0.444 241 D N 1.920 122.333 120.400 0.022 0.000 2.348 241 D HA 0.190 4.830 4.640 0.001 0.000 0.253 241 D C -0.421 175.856 176.300 -0.038 0.000 1.161 241 D CA 0.186 54.182 54.000 -0.006 0.000 0.876 241 D CB 0.683 41.479 40.800 -0.006 0.000 1.160 241 D HN 0.333 nan 8.370 nan 0.000 0.459 242 I N 3.344 123.862 120.570 -0.087 0.000 2.337 242 I HA -0.009 4.162 4.170 0.001 0.000 0.291 242 I C 0.878 176.976 176.117 -0.031 0.000 1.046 242 I CA -0.602 60.629 61.300 -0.115 0.000 1.324 242 I CB 0.555 38.371 38.000 -0.305 0.000 1.409 242 I HN 0.035 nan 8.210 nan 0.000 0.494 243 E N 4.879 125.097 120.200 0.030 0.000 2.413 243 E HA 0.182 4.532 4.350 0.001 0.000 0.263 243 E C 0.086 176.734 176.600 0.080 0.000 1.015 243 E CA -0.096 56.327 56.400 0.038 0.000 0.916 243 E CB 0.775 30.496 29.700 0.035 0.000 0.947 243 E HN 0.634 nan 8.360 nan 0.000 0.440 244 A N 2.566 125.386 122.820 0.000 0.000 2.351 244 A HA 0.301 4.621 4.320 0.001 0.000 0.257 244 A C -0.094 177.388 177.584 -0.170 0.000 1.087 244 A CA -0.133 51.886 52.037 -0.030 0.000 0.798 244 A CB 0.417 19.371 19.000 -0.076 0.000 1.033 244 A HN 0.484 nan 8.150 nan 0.000 0.488 245 D N 0.549 120.767 120.400 -0.303 0.000 2.318 245 D HA 0.118 4.759 4.640 0.001 0.000 0.233 245 D C -0.526 175.588 176.300 -0.311 0.000 1.348 245 D CA -0.316 53.406 54.000 -0.464 0.000 0.983 245 D CB 0.837 41.004 40.800 -1.055 0.000 1.416 245 D HN 0.500 nan 8.370 nan 0.000 0.558 246 D N 1.435 121.717 120.400 -0.197 0.000 2.363 246 D HA -0.096 4.545 4.640 0.001 0.000 0.226 246 D C 1.277 177.621 176.300 0.074 0.000 1.020 246 D CA 0.603 54.520 54.000 -0.137 0.000 0.892 246 D CB -0.075 40.668 40.800 -0.095 0.000 0.900 246 D HN 0.334 nan 8.370 nan 0.000 0.531 247 T N -4.020 110.544 114.554 0.017 0.000 3.037 247 T HA 0.307 4.658 4.350 0.001 0.000 0.251 247 T C 1.089 175.928 174.700 0.233 0.000 1.079 247 T CA 0.144 62.313 62.100 0.116 0.000 1.067 247 T CB 0.196 69.095 68.868 0.051 0.000 0.948 247 T HN 0.120 nan 8.240 nan 0.000 0.496 248 G N -0.546 108.330 108.800 0.127 0.000 2.552 248 G HA2 0.592 4.553 3.960 0.001 0.000 0.324 248 G HA3 0.592 4.553 3.960 0.001 0.000 0.324 248 G C -1.729 173.275 174.900 0.174 0.000 1.217 248 G CA -1.040 44.231 45.100 0.287 0.000 0.989 248 G HN 0.315 nan 8.290 nan 0.000 0.490 249 Y N -0.536 119.921 120.300 0.261 0.000 2.331 249 Y HA 0.399 4.949 4.550 -0.000 0.000 0.338 249 Y C 0.193 176.134 175.900 0.067 0.000 0.992 249 Y CA -0.547 57.629 58.100 0.127 0.000 1.121 249 Y CB 2.055 40.491 38.460 -0.040 0.000 1.184 249 Y HN 0.379 nan 8.280 nan 0.000 0.469 250 L N 5.729 126.965 121.223 0.023 0.000 2.319 250 L HA 0.396 4.736 4.340 0.001 0.000 0.280 250 L C -1.070 175.647 176.870 -0.254 0.000 1.099 250 L CA -0.039 54.574 54.840 -0.379 0.000 0.828 250 L CB -0.082 41.739 42.059 -0.398 0.000 1.150 250 L HN 0.370 nan 8.230 nan 0.000 0.442 251 I N 5.726 125.997 120.570 -0.499 0.000 2.474 251 I HA 0.505 4.675 4.170 0.001 0.000 0.294 251 I C -0.419 175.380 176.117 -0.530 0.000 1.005 251 I CA -0.532 60.429 61.300 -0.565 0.000 1.113 251 I CB 1.478 38.856 38.000 -1.037 0.000 1.289 251 I HN 0.786 nan 8.210 nan 0.000 0.436 252 N N 3.874 122.321 118.700 -0.421 0.000 2.708 252 N HA 0.349 5.090 4.740 0.001 0.000 0.257 252 N C -1.338 173.976 175.510 -0.326 0.000 1.373 252 N CA -0.423 52.300 53.050 -0.545 0.000 0.843 252 N CB 1.733 39.546 38.487 -1.125 0.000 1.503 252 N HN 0.423 nan 8.380 nan 0.000 0.504 253 C N 0.137 119.265 119.300 -0.287 0.000 2.539 253 C HA 0.732 5.192 4.460 0.001 0.000 0.392 253 C C 1.452 176.375 174.990 -0.112 0.000 1.269 253 C CA 0.069 58.958 59.018 -0.214 0.000 2.250 253 C CB 0.296 27.946 27.740 -0.150 0.000 2.584 253 C HN 0.767 nan 8.230 nan 0.000 0.589 254 G N 0.627 109.402 108.800 -0.041 0.000 2.613 254 G HA2 0.446 4.407 3.960 0.001 0.000 0.303 254 G HA3 0.446 4.407 3.960 0.001 0.000 0.303 254 G C 0.809 175.769 174.900 0.100 0.000 1.312 254 G CA 0.282 45.433 45.100 0.086 0.000 1.036 254 G HN 0.849 nan 8.290 nan 0.000 0.513 255 S N -1.570 114.246 115.700 0.194 0.000 2.481 255 S HA -0.133 4.337 4.470 0.001 0.000 0.231 255 S C 1.821 176.465 174.600 0.075 0.000 0.996 255 S CA 0.858 59.165 58.200 0.178 0.000 0.942 255 S CB -0.403 62.949 63.200 0.253 0.000 0.768 255 S HN 0.558 nan 8.310 nan 0.000 0.520 256 Y N 1.609 121.746 120.300 -0.271 0.000 2.242 256 Y HA 0.048 4.598 4.550 0.001 0.000 0.291 256 Y C 2.371 178.176 175.900 -0.158 0.000 1.137 256 Y CA 1.517 59.295 58.100 -0.537 0.000 1.181 256 Y CB -0.384 37.584 38.460 -0.819 0.000 0.989 256 Y HN 0.329 nan 8.280 nan 0.000 0.527 257 M N 0.129 119.710 119.600 -0.031 0.000 2.117 257 M HA -0.110 4.370 4.480 0.001 0.000 0.262 257 M C 2.213 178.478 176.300 -0.059 0.000 1.065 257 M CA 2.029 57.289 55.300 -0.067 0.000 1.114 257 M CB -0.672 31.861 32.600 -0.112 0.000 1.361 257 M HN 0.240 nan 8.290 nan 0.000 0.408 258 A N -1.119 121.685 122.820 -0.026 0.000 1.902 258 A HA -0.234 4.086 4.320 0.001 0.000 0.217 258 A C 2.314 179.860 177.584 -0.064 0.000 1.181 258 A CA 1.971 54.000 52.037 -0.014 0.000 0.623 258 A CB -1.350 17.669 19.000 0.031 0.000 0.818 258 A HN 0.769 nan 8.150 nan 0.000 0.443 259 H N -0.031 118.922 119.070 -0.194 0.000 2.321 259 H HA -0.048 4.509 4.556 0.001 0.000 0.300 259 H C 1.924 177.076 175.328 -0.293 0.000 1.087 259 H CA 1.861 57.761 56.048 -0.247 0.000 1.319 259 H CB -0.147 29.404 29.762 -0.352 0.000 1.379 259 H HN 0.418 nan 8.280 nan 0.000 0.501 260 L N 0.548 121.538 121.223 -0.389 0.000 2.131 260 L HA -0.123 4.217 4.340 0.001 0.000 0.210 260 L C 2.388 178.940 176.870 -0.530 0.000 1.092 260 L CA 1.729 56.362 54.840 -0.345 0.000 0.759 260 L CB -0.324 41.712 42.059 -0.037 0.000 0.903 260 L HN 0.421 nan 8.230 nan 0.000 0.435 261 T N -4.649 109.614 114.554 -0.485 0.000 3.105 261 T HA 0.081 4.431 4.350 0.001 0.000 0.253 261 T C 0.860 175.317 174.700 -0.406 0.000 1.047 261 T CA -0.018 61.696 62.100 -0.643 0.000 0.944 261 T CB -0.254 68.382 68.868 -0.386 0.000 1.016 261 T HN 0.292 nan 8.240 nan 0.000 0.544 262 N N 2.278 120.775 118.700 -0.339 0.000 2.727 262 N HA -0.261 4.479 4.740 0.001 0.000 0.249 262 N C 0.153 175.603 175.510 -0.100 0.000 1.048 262 N CA 1.004 53.927 53.050 -0.213 0.000 0.714 262 N CB -2.083 36.285 38.487 -0.198 0.000 0.959 262 N HN 0.591 nan 8.380 nan 0.000 0.544 263 N N -2.527 116.131 118.700 -0.069 0.000 2.828 263 N HA -0.288 4.452 4.740 0.001 0.000 0.248 263 N C 0.492 176.035 175.510 0.056 0.000 1.044 263 N CA 1.256 54.306 53.050 0.000 0.000 0.851 263 N CB -1.667 36.823 38.487 0.006 0.000 1.136 263 N HN 0.649 nan 8.380 nan 0.000 0.572 264 Y N 0.020 120.263 120.300 -0.095 0.000 2.163 264 Y HA 0.016 4.567 4.550 0.001 0.000 0.288 264 Y C 0.324 176.319 175.900 0.159 0.000 1.136 264 Y CA 1.697 59.770 58.100 -0.046 0.000 1.147 264 Y CB -0.054 38.295 38.460 -0.185 0.000 0.987 264 Y HN 0.303 nan 8.280 nan 0.000 0.509 265 Y N 2.732 122.988 120.300 -0.074 0.000 2.504 265 Y HA 0.258 4.808 4.550 0.001 0.000 0.339 265 Y C 0.186 176.042 175.900 -0.074 0.000 0.974 265 Y CA -1.344 56.685 58.100 -0.118 0.000 1.232 265 Y CB 0.399 38.840 38.460 -0.032 0.000 1.108 265 Y HN -0.143 nan 8.280 nan 0.000 0.509 266 K N 1.965 122.405 120.400 0.066 0.000 2.258 266 K HA 0.383 4.704 4.320 0.001 0.000 0.264 266 K C -0.039 176.567 176.600 0.010 0.000 1.007 266 K CA -0.477 55.828 56.287 0.030 0.000 0.941 266 K CB 0.761 33.267 32.500 0.010 0.000 0.966 266 K HN 0.647 nan 8.250 nan 0.000 0.480 267 A N 4.555 127.391 122.820 0.027 0.000 2.437 267 A HA 0.222 4.543 4.320 0.001 0.000 0.303 267 A C -2.092 175.519 177.584 0.045 0.000 1.324 267 A CA -1.440 50.613 52.037 0.028 0.000 0.983 267 A CB -0.491 18.559 19.000 0.083 0.000 1.142 267 A HN 0.399 nan 8.150 nan 0.000 0.541 268 P HA 0.094 nan 4.420 nan 0.000 0.268 268 P C -0.300 177.158 177.300 0.263 0.000 1.205 268 P CA 0.004 63.152 63.100 0.081 0.000 0.771 268 P CB 0.677 32.380 31.700 0.005 0.000 0.858 269 I N 4.760 125.459 120.570 0.215 0.000 2.416 269 I HA 0.180 4.350 4.170 0.001 0.000 0.288 269 I C 1.121 177.437 176.117 0.331 0.000 1.051 269 I CA 0.306 61.739 61.300 0.221 0.000 1.375 269 I CB -0.359 37.712 38.000 0.118 0.000 1.407 269 I HN 0.618 nan 8.210 nan 0.000 0.516 270 H N 6.292 125.471 119.070 0.183 0.000 2.990 270 H HA 0.762 5.319 4.556 0.001 0.000 0.336 270 H C -1.177 174.310 175.328 0.264 0.000 1.306 270 H CA -1.131 55.070 56.048 0.255 0.000 1.118 270 H CB 2.195 32.112 29.762 0.259 0.000 1.856 270 H HN 0.660 nan 8.280 nan 0.000 0.538 271 R N 0.098 120.800 120.500 0.338 0.000 2.752 271 R HA 0.646 4.987 4.340 0.001 0.000 0.271 271 R C -1.941 174.526 176.300 0.278 0.000 1.026 271 R CA -1.068 55.218 56.100 0.310 0.000 0.901 271 R CB 1.685 32.083 30.300 0.165 0.000 1.243 271 R HN 0.256 nan 8.270 nan 0.000 0.463 272 V N 2.174 122.251 119.914 0.271 0.000 2.334 272 V HA 0.310 4.431 4.120 0.001 0.000 0.281 272 V C 0.013 176.164 176.094 0.095 0.000 1.016 272 V CA -0.879 61.524 62.300 0.171 0.000 0.832 272 V CB 1.309 33.252 31.823 0.201 0.000 0.999 272 V HN 0.609 nan 8.190 nan 0.000 0.439 273 K N 3.077 123.493 120.400 0.027 0.000 2.414 273 K HA 0.047 4.368 4.320 0.001 0.000 0.272 273 K C -0.223 176.391 176.600 0.022 0.000 0.993 273 K CA -0.285 56.016 56.287 0.024 0.000 0.964 273 K CB 0.940 33.426 32.500 -0.023 0.000 0.925 273 K HN 0.702 nan 8.250 nan 0.000 0.487 274 W N 3.827 125.070 121.300 -0.095 0.000 2.308 274 W HA 0.218 4.879 4.660 0.002 0.000 0.324 274 W C -1.120 175.297 176.519 -0.170 0.000 1.387 274 W CA -0.190 57.067 57.345 -0.146 0.000 1.250 274 W CB 0.419 29.776 29.460 -0.172 0.000 1.257 274 W HN 0.112 nan 8.180 nan 0.000 0.554 275 V N 7.129 126.464 119.914 -0.966 0.000 2.686 275 V HA 0.127 4.248 4.120 0.001 0.000 0.306 275 V C -0.286 175.183 176.094 -1.042 0.000 1.065 275 V CA -1.235 60.454 62.300 -1.018 0.000 0.894 275 V CB 1.722 33.259 31.823 -0.476 0.000 1.004 275 V HN 0.517 nan 8.190 nan 0.000 0.424 276 N N 3.391 121.468 118.700 -1.038 0.000 2.807 276 N HA 0.586 5.327 4.740 0.001 0.000 0.259 276 N C -0.444 175.089 175.510 0.039 0.000 1.149 276 N CA 0.268 53.095 53.050 -0.372 0.000 1.042 276 N CB 0.600 38.976 38.487 -0.185 0.000 1.367 276 N HN 0.995 nan 8.380 nan 0.000 0.516 277 A N 1.667 124.541 122.820 0.090 0.000 2.547 277 A HA 0.387 4.708 4.320 0.001 0.000 0.297 277 A C -0.873 176.814 177.584 0.170 0.000 1.056 277 A CA -0.782 51.331 52.037 0.127 0.000 0.688 277 A CB 1.023 20.011 19.000 -0.020 0.000 1.282 277 A HN 0.395 nan 8.150 nan 0.000 0.400 278 E N 1.520 121.820 120.200 0.168 0.000 2.166 278 E HA 0.468 4.818 4.350 0.001 0.000 0.279 278 E C 0.250 176.914 176.600 0.108 0.000 1.095 278 E CA 0.224 56.713 56.400 0.148 0.000 0.888 278 E CB 0.067 29.839 29.700 0.119 0.000 1.041 278 E HN 0.625 nan 8.360 nan 0.000 0.414 279 R N 2.320 122.902 120.500 0.137 0.000 2.795 279 R HA 0.504 4.844 4.340 0.001 0.000 0.268 279 R C -0.898 175.514 176.300 0.187 0.000 1.041 279 R CA -1.052 55.123 56.100 0.126 0.000 0.927 279 R CB 1.067 31.405 30.300 0.065 0.000 1.235 279 R HN 0.361 nan 8.270 nan 0.000 0.463 280 Q N 0.350 120.263 119.800 0.188 0.000 2.365 280 Q HA 0.472 4.812 4.340 0.001 0.000 0.269 280 Q C -1.390 174.742 176.000 0.220 0.000 1.061 280 Q CA -0.992 54.962 55.803 0.250 0.000 0.816 280 Q CB 2.634 31.555 28.738 0.305 0.000 1.325 280 Q HN 0.566 nan 8.270 nan 0.000 0.446 281 S N 2.531 118.387 115.700 0.261 0.000 2.733 281 S HA 0.532 5.003 4.470 0.001 0.000 0.294 281 S C -1.279 173.443 174.600 0.204 0.000 1.149 281 S CA -0.547 57.777 58.200 0.207 0.000 1.034 281 S CB 0.355 63.714 63.200 0.264 0.000 1.015 281 S HN 0.550 nan 8.310 nan 0.000 0.486 282 L N 6.687 128.033 121.223 0.204 0.000 2.495 282 L HA 0.441 4.781 4.340 0.001 0.000 0.248 282 L C -2.383 174.577 176.870 0.149 0.000 1.229 282 L CA -1.690 53.275 54.840 0.209 0.000 0.942 282 L CB 1.314 43.537 42.059 0.273 0.000 1.242 282 L HN 0.422 nan 8.230 nan 0.000 0.484 283 P HA 0.138 nan 4.420 nan 0.000 0.278 283 P C -1.068 176.084 177.300 -0.248 0.000 1.238 283 P CA -0.229 62.721 63.100 -0.249 0.000 0.794 283 P CB 1.368 32.680 31.700 -0.647 0.000 0.955 284 F N 3.104 122.793 119.950 -0.436 0.000 2.427 284 F HA 0.468 4.997 4.527 0.003 0.000 0.348 284 F C -1.086 174.407 175.800 -0.513 0.000 1.125 284 F CA -1.316 56.440 58.000 -0.406 0.000 0.989 284 F CB 0.535 39.358 39.000 -0.293 0.000 1.165 284 F HN 0.088 nan 8.300 nan 0.000 0.442 285 F N 6.205 125.898 119.950 -0.429 0.000 2.390 285 F HA 0.357 4.886 4.527 0.002 0.000 0.361 285 F C 0.019 175.423 175.800 -0.661 0.000 1.124 285 F CA -0.951 56.822 58.000 -0.378 0.000 1.149 285 F CB 0.959 39.844 39.000 -0.191 0.000 1.160 285 F HN 0.055 nan 8.300 nan 0.000 0.501 286 V N 4.938 124.602 119.914 -0.416 0.000 2.364 286 V HA 0.081 4.202 4.120 0.001 0.000 0.252 286 V C -0.090 175.794 176.094 -0.350 0.000 1.075 286 V CA -0.265 61.714 62.300 -0.536 0.000 1.033 286 V CB -0.580 30.884 31.823 -0.598 0.000 1.116 286 V HN 0.618 nan 8.190 nan 0.000 0.488 287 N N 4.611 123.146 118.700 -0.275 0.000 2.370 287 N HA 0.614 5.354 4.740 0.001 0.000 0.303 287 N C -0.144 175.093 175.510 -0.454 0.000 1.103 287 N CA -0.620 52.193 53.050 -0.396 0.000 0.848 287 N CB 2.427 40.898 38.487 -0.027 0.000 1.235 287 N HN 0.348 nan 8.380 nan 0.000 0.496 288 L N -0.086 120.477 121.223 -1.100 0.000 2.777 288 L HA 0.506 4.847 4.340 0.001 0.000 0.195 288 L C 1.593 178.390 176.870 -0.122 0.000 1.190 288 L CA -0.820 53.748 54.840 -0.453 0.000 0.933 288 L CB -0.075 41.682 42.059 -0.502 0.000 1.758 288 L HN 0.448 nan 8.230 nan 0.000 0.515 289 G N -2.105 106.749 108.800 0.089 0.000 2.537 289 G HA2 0.118 4.078 3.960 0.001 0.000 0.273 289 G HA3 0.118 4.078 3.960 0.001 0.000 0.273 289 G C -0.020 175.058 174.900 0.296 0.000 1.189 289 G CA -0.198 45.051 45.100 0.249 0.000 0.881 289 G HN 0.552 nan 8.290 nan 0.000 0.535 290 Y N -0.274 120.184 120.300 0.263 0.000 2.165 290 Y HA -0.117 4.434 4.550 0.000 0.000 0.286 290 Y C 1.861 177.883 175.900 0.203 0.000 1.155 290 Y CA 2.223 60.476 58.100 0.255 0.000 1.164 290 Y CB 0.450 39.117 38.460 0.344 0.000 0.978 290 Y HN 0.399 nan 8.280 nan 0.000 0.513 291 D N -0.754 119.819 120.400 0.289 0.000 2.340 291 D HA 0.092 4.732 4.640 0.001 0.000 0.217 291 D C 0.025 176.413 176.300 0.147 0.000 1.081 291 D CA 0.206 54.315 54.000 0.181 0.000 0.842 291 D CB 0.049 40.976 40.800 0.212 0.000 0.934 291 D HN 0.027 nan 8.370 nan 0.000 0.511 292 S N 0.209 116.002 115.700 0.155 0.000 2.516 292 S HA 0.253 4.724 4.470 0.001 0.000 0.282 292 S C 0.181 174.811 174.600 0.051 0.000 1.286 292 S CA -0.271 57.994 58.200 0.107 0.000 1.066 292 S CB 1.389 64.638 63.200 0.081 0.000 0.884 292 S HN -0.086 nan 8.310 nan 0.000 0.491 293 V N 5.307 125.216 119.914 -0.009 0.000 2.525 293 V HA 0.433 4.553 4.120 0.001 0.000 0.299 293 V C -0.288 175.759 176.094 -0.079 0.000 1.034 293 V CA -0.541 61.785 62.300 0.042 0.000 0.863 293 V CB 1.381 33.248 31.823 0.074 0.000 0.999 293 V HN 0.768 nan 8.190 nan 0.000 0.423 294 I N 3.346 123.913 120.570 -0.006 0.000 2.392 294 I HA 0.380 4.551 4.170 0.001 0.000 0.295 294 I C -0.271 175.887 176.117 0.068 0.000 0.985 294 I CA -0.554 60.712 61.300 -0.057 0.000 1.221 294 I CB 1.663 39.634 38.000 -0.049 0.000 1.366 294 I HN 0.540 nan 8.210 nan 0.000 0.467 295 D N 8.124 128.580 120.400 0.095 0.000 2.383 295 D HA 0.194 4.834 4.640 0.001 0.000 0.252 295 D C -2.218 174.206 176.300 0.207 0.000 1.166 295 D CA -0.973 53.102 54.000 0.125 0.000 0.879 295 D CB 0.763 41.626 40.800 0.105 0.000 1.164 295 D HN 0.148 nan 8.370 nan 0.000 0.462 296 P HA 0.175 nan 4.420 nan 0.000 0.269 296 P C -0.584 176.803 177.300 0.146 0.000 1.215 296 P CA -0.095 63.008 63.100 0.006 0.000 0.780 296 P CB 0.384 31.932 31.700 -0.253 0.000 0.898 297 F N -1.387 118.508 119.950 -0.092 0.000 2.715 297 F HA 0.698 5.225 4.527 0.000 0.000 0.318 297 F C -1.381 174.341 175.800 -0.130 0.000 1.141 297 F CA -1.069 56.871 58.000 -0.100 0.000 0.950 297 F CB 1.467 40.407 39.000 -0.101 0.000 1.374 297 F HN 0.036 nan 8.300 nan 0.000 0.477 298 D N 1.524 121.881 120.400 -0.072 0.000 2.402 298 D HA 0.391 5.031 4.640 0.001 0.000 0.252 298 D C -2.292 173.916 176.300 -0.153 0.000 1.294 298 D CA -2.265 51.614 54.000 -0.200 0.000 0.948 298 D CB 2.170 42.885 40.800 -0.142 0.000 1.202 298 D HN 0.246 nan 8.370 nan 0.000 0.561 299 P HA 0.088 nan 4.420 nan 0.000 0.242 299 P C 0.803 177.804 177.300 -0.499 0.000 1.197 299 P CA 0.312 63.170 63.100 -0.403 0.000 0.765 299 P CB 0.310 31.636 31.700 -0.622 0.000 0.936 300 R N -0.781 119.479 120.500 -0.399 0.000 2.312 300 R HA 0.129 4.469 4.340 0.001 0.000 0.205 300 R C 0.372 176.597 176.300 -0.125 0.000 0.904 300 R CA 0.247 56.216 56.100 -0.218 0.000 1.052 300 R CB 0.253 30.483 30.300 -0.118 0.000 1.014 300 R HN 0.164 nan 8.270 nan 0.000 0.503 301 E N 0.249 120.379 120.200 -0.116 0.000 2.179 301 E HA 0.171 4.521 4.350 0.001 0.000 0.275 301 E C -1.907 174.655 176.600 -0.063 0.000 0.945 301 E CA -2.450 53.907 56.400 -0.072 0.000 0.792 301 E CB 1.447 31.112 29.700 -0.058 0.000 1.125 301 E HN -0.198 nan 8.360 nan 0.000 0.397 302 P HA -0.198 nan 4.420 nan 0.000 0.216 302 P C 0.688 177.962 177.300 -0.043 0.000 1.157 302 P CA 1.511 64.584 63.100 -0.045 0.000 0.880 302 P CB 0.258 31.937 31.700 -0.034 0.000 0.791 303 N N -1.867 116.812 118.700 -0.036 0.000 2.336 303 N HA 0.101 4.842 4.740 0.001 0.000 0.189 303 N C 1.175 176.669 175.510 -0.028 0.000 1.113 303 N CA 0.744 53.775 53.050 -0.032 0.000 0.858 303 N CB -1.014 37.459 38.487 -0.023 0.000 0.970 303 N HN 0.199 nan 8.380 nan 0.000 0.471 304 G N -1.429 107.354 108.800 -0.027 0.000 2.166 304 G HA2 -0.301 3.659 3.960 0.001 0.000 0.260 304 G HA3 -0.301 3.659 3.960 0.001 0.000 0.260 304 G C 0.292 175.210 174.900 0.031 0.000 0.986 304 G CA 0.768 45.871 45.100 0.005 0.000 0.683 304 G HN 0.879 nan 8.290 nan 0.000 0.527 305 K N -0.277 120.123 120.400 0.001 0.000 2.237 305 K HA 0.825 5.146 4.320 0.001 0.000 0.270 305 K C 0.395 176.986 176.600 -0.015 0.000 1.015 305 K CA 0.504 56.794 56.287 0.004 0.000 0.949 305 K CB 1.400 33.897 32.500 -0.005 0.000 0.976 305 K HN 1.169 nan 8.250 nan 0.000 0.472 306 S N 0.196 115.885 115.700 -0.018 0.000 2.542 306 S HA 0.422 4.893 4.470 0.001 0.000 0.293 306 S C -0.733 173.837 174.600 -0.049 0.000 1.089 306 S CA -0.607 57.559 58.200 -0.057 0.000 0.961 306 S CB 1.319 64.451 63.200 -0.114 0.000 1.062 306 S HN 0.620 nan 8.310 nan 0.000 0.483 307 D N 2.164 122.532 120.400 -0.053 0.000 2.336 307 D HA 0.193 4.834 4.640 0.001 0.000 0.228 307 D C 0.161 176.440 176.300 -0.036 0.000 1.120 307 D CA 0.212 54.192 54.000 -0.033 0.000 0.839 307 D CB 0.226 41.011 40.800 -0.023 0.000 0.932 307 D HN 0.327 nan 8.370 nan 0.000 0.509 308 R N 0.736 121.191 120.500 -0.074 0.000 2.536 308 R HA 0.294 4.634 4.340 0.001 0.000 0.279 308 R C 0.322 176.604 176.300 -0.031 0.000 1.001 308 R CA -0.619 55.435 56.100 -0.076 0.000 1.027 308 R CB 1.524 31.651 30.300 -0.288 0.000 1.096 308 R HN -0.106 nan 8.270 nan 0.000 0.502 309 E N 2.419 122.659 120.200 0.066 0.000 2.277 309 E HA 0.245 4.596 4.350 0.001 0.000 0.274 309 E C -2.245 174.449 176.600 0.155 0.000 1.022 309 E CA -2.309 54.143 56.400 0.087 0.000 0.853 309 E CB 0.909 30.658 29.700 0.082 0.000 1.086 309 E HN 0.282 nan 8.360 nan 0.000 0.397 310 P HA 0.014 nan 4.420 nan 0.000 0.265 310 P C -0.652 176.734 177.300 0.143 0.000 1.193 310 P CA -0.082 63.100 63.100 0.137 0.000 0.765 310 P CB 0.315 32.069 31.700 0.090 0.000 0.823 311 L N 2.847 124.167 121.223 0.163 0.000 2.406 311 L HA 0.449 4.790 4.340 0.001 0.000 0.272 311 L C -0.081 176.891 176.870 0.170 0.000 0.980 311 L CA -0.480 54.421 54.840 0.102 0.000 0.831 311 L CB 1.571 43.602 42.059 -0.047 0.000 1.253 311 L HN 0.408 nan 8.230 nan 0.000 0.406 312 S N 3.266 119.014 115.700 0.081 0.000 2.579 312 S HA 0.075 4.546 4.470 0.001 0.000 0.275 312 S C 0.982 175.576 174.600 -0.010 0.000 1.345 312 S CA 0.072 58.301 58.200 0.048 0.000 1.031 312 S CB 0.324 63.505 63.200 -0.033 0.000 0.892 312 S HN 0.692 nan 8.310 nan 0.000 0.529 313 Y N 2.901 123.112 120.300 -0.150 0.000 2.242 313 Y HA 0.084 4.634 4.550 0.001 0.000 0.291 313 Y C 2.371 178.157 175.900 -0.191 0.000 1.137 313 Y CA 1.957 59.879 58.100 -0.296 0.000 1.181 313 Y CB -0.885 37.346 38.460 -0.381 0.000 0.989 313 Y HN 0.894 nan 8.280 nan 0.000 0.527 314 G N -0.414 108.232 108.800 -0.256 0.000 2.418 314 G HA2 -0.270 3.691 3.960 0.001 0.000 0.217 314 G HA3 -0.270 3.691 3.960 0.001 0.000 0.217 314 G C 1.278 175.924 174.900 -0.423 0.000 1.158 314 G CA 1.228 45.980 45.100 -0.580 0.000 0.771 314 G HN 0.326 nan 8.290 nan 0.000 0.545 315 D N -0.507 119.683 120.400 -0.351 0.000 2.084 315 D HA -0.140 4.500 4.640 0.001 0.000 0.194 315 D C 1.950 178.153 176.300 -0.162 0.000 0.990 315 D CA 0.982 54.871 54.000 -0.184 0.000 0.826 315 D CB -0.522 40.211 40.800 -0.111 0.000 0.971 315 D HN 0.371 nan 8.370 nan 0.000 0.453 316 Y N 1.132 121.255 120.300 -0.296 0.000 2.081 316 Y HA -0.254 4.296 4.550 0.000 0.000 0.280 316 Y C 2.154 177.854 175.900 -0.333 0.000 1.163 316 Y CA 1.434 59.337 58.100 -0.328 0.000 1.135 316 Y CB -0.541 37.645 38.460 -0.457 0.000 0.970 316 Y HN -0.005 nan 8.280 nan 0.000 0.498 317 L N 0.728 121.648 121.223 -0.505 0.000 2.005 317 L HA -0.169 4.172 4.340 0.001 0.000 0.207 317 L C 2.606 179.296 176.870 -0.300 0.000 1.072 317 L CA 2.333 56.909 54.840 -0.440 0.000 0.744 317 L CB -1.216 40.773 42.059 -0.118 0.000 0.895 317 L HN 0.480 nan 8.230 nan 0.000 0.433 318 Q N -0.625 119.072 119.800 -0.171 0.000 2.096 318 Q HA -0.266 4.074 4.340 0.001 0.000 0.204 318 Q C 2.165 178.076 176.000 -0.149 0.000 0.982 318 Q CA 1.990 57.733 55.803 -0.101 0.000 0.850 318 Q CB -0.366 28.368 28.738 -0.006 0.000 0.901 318 Q HN 0.700 nan 8.270 nan 0.000 0.422 319 N N -0.502 118.083 118.700 -0.192 0.000 2.120 319 N HA -0.138 4.602 4.740 0.001 0.000 0.188 319 N C 1.790 177.160 175.510 -0.233 0.000 1.024 319 N CA 1.551 54.492 53.050 -0.181 0.000 0.852 319 N CB -0.269 38.114 38.487 -0.174 0.000 1.003 319 N HN 0.326 nan 8.380 nan 0.000 0.424 320 G N 1.594 110.165 108.800 -0.381 0.000 2.402 320 G HA2 -0.105 3.856 3.960 0.001 0.000 0.216 320 G HA3 -0.105 3.856 3.960 0.001 0.000 0.216 320 G C 1.864 176.605 174.900 -0.265 0.000 1.162 320 G CA 0.312 45.175 45.100 -0.395 0.000 0.777 320 G HN 0.260 nan 8.290 nan 0.000 0.539 321 L N 0.268 121.343 121.223 -0.246 0.000 2.056 321 L HA -0.073 4.267 4.340 0.001 0.000 0.207 321 L C 2.995 179.793 176.870 -0.120 0.000 1.078 321 L CA 0.477 55.214 54.840 -0.172 0.000 0.749 321 L CB -0.532 41.441 42.059 -0.143 0.000 0.901 321 L HN 0.084 nan 8.230 nan 0.000 0.433 322 V N -0.830 119.016 119.914 -0.113 0.000 2.343 322 V HA -0.266 3.855 4.120 0.001 0.000 0.247 322 V C 2.593 178.633 176.094 -0.090 0.000 1.051 322 V CA 2.007 64.255 62.300 -0.086 0.000 1.036 322 V CB -0.350 31.427 31.823 -0.076 0.000 0.654 322 V HN 0.367 nan 8.190 nan 0.000 0.451 323 S N -0.047 115.588 115.700 -0.108 0.000 2.368 323 S HA -0.163 4.307 4.470 0.001 0.000 0.225 323 S C 1.866 176.402 174.600 -0.107 0.000 1.030 323 S CA 1.579 59.718 58.200 -0.103 0.000 0.999 323 S CB -0.391 62.743 63.200 -0.109 0.000 0.844 323 S HN 0.429 nan 8.310 nan 0.000 0.459 324 L N 1.744 122.902 121.223 -0.109 0.000 2.093 324 L HA 0.065 4.406 4.340 0.001 0.000 0.208 324 L C 1.828 178.654 176.870 -0.074 0.000 1.085 324 L CA 1.449 56.231 54.840 -0.096 0.000 0.755 324 L CB -0.544 41.469 42.059 -0.075 0.000 0.904 324 L HN 0.284 nan 8.230 nan 0.000 0.435 325 I N -0.085 120.452 120.570 -0.056 0.000 2.252 325 I HA -0.288 3.882 4.170 0.001 0.000 0.245 325 I C 2.674 178.754 176.117 -0.062 0.000 1.102 325 I CA 1.418 62.697 61.300 -0.034 0.000 1.385 325 I CB -1.045 36.937 38.000 -0.031 0.000 1.064 325 I HN 0.518 nan 8.210 nan 0.000 0.414 326 N N 1.069 119.724 118.700 -0.076 0.000 2.120 326 N HA -0.245 4.496 4.740 0.001 0.000 0.188 326 N C 1.992 177.437 175.510 -0.107 0.000 1.024 326 N CA 1.779 54.780 53.050 -0.081 0.000 0.852 326 N CB -0.455 nan 38.487 nan 0.000 1.003 326 N HN 0.381 nan 8.380 nan 0.000 0.424 327 K N -0.387 119.926 120.400 -0.144 0.000 2.031 327 K HA -0.033 4.287 4.320 0.001 0.000 0.205 327 K C 0.308 176.749 176.600 -0.264 0.000 1.049 327 K CA 1.510 57.670 56.287 -0.212 0.000 0.939 327 K CB 0.009 32.344 32.500 -0.275 0.000 0.717 327 K HN 0.321 nan 8.250 nan 0.000 0.438 328 N N -0.642 117.893 118.700 -0.276 0.000 2.171 328 N HA 0.164 4.905 4.740 0.001 0.000 0.212 328 N C -0.749 174.641 175.510 -0.201 0.000 1.184 328 N CA 0.721 53.531 53.050 -0.399 0.000 0.888 328 N CB 1.641 39.644 38.487 -0.807 0.000 1.038 328 N HN 0.394 nan 8.380 nan 0.000 0.517 329 G N 1.006 109.756 108.800 -0.084 0.000 2.675 329 G HA2 -0.171 3.789 3.960 0.001 0.000 0.686 329 G HA3 -0.171 3.789 3.960 0.001 0.000 0.686 329 G C -0.753 174.183 174.900 0.060 0.000 1.215 329 G CA -0.912 44.182 45.100 -0.009 0.000 0.777 329 G HN 0.254 nan 8.290 nan 0.000 0.638 330 Q N 0.439 120.262 119.800 0.039 0.000 2.289 330 Q HA 0.527 4.868 4.340 0.001 0.000 0.273 330 Q C 1.273 177.371 176.000 0.163 0.000 1.029 330 Q CA 0.893 56.733 55.803 0.063 0.000 0.896 330 Q CB 0.412 29.125 28.738 -0.042 0.000 1.182 330 Q HN 1.335 nan 8.270 nan 0.000 0.385 331 T N 0.000 114.696 114.554 0.237 0.000 3.816 331 T HA 0.000 4.350 4.350 0.001 0.000 0.228 331 T CA 0.000 62.258 62.100 0.264 0.000 1.349 331 T CB 0.000 68.949 68.868 0.136 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658