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 1bk0_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 0.000 174.609 174.600 0.016 0.000 1.055 3 S CA 0.000 58.207 58.200 0.011 0.000 1.107 3 S CB 0.000 63.205 63.200 0.008 0.000 0.593 4 V N 1.665 121.589 119.914 0.016 0.000 2.513 4 V HA 0.648 4.768 4.120 0.000 0.000 0.299 4 V C 0.441 176.546 176.094 0.019 0.000 1.035 4 V CA -0.509 61.805 62.300 0.025 0.000 0.889 4 V CB 1.689 33.530 31.823 0.030 0.000 0.988 4 V HN 0.938 nan 8.190 nan 0.000 0.440 5 S N 3.061 118.774 115.700 0.022 0.000 2.585 5 S HA 0.227 4.697 4.470 0.000 0.000 0.273 5 S C 0.058 174.666 174.600 0.014 0.000 1.339 5 S CA -0.287 57.922 58.200 0.016 0.000 1.028 5 S CB 0.434 63.643 63.200 0.015 0.000 0.906 5 S HN 0.752 nan 8.310 nan 0.000 0.528 6 K N 1.764 122.171 120.400 0.010 0.000 2.276 6 K HA 0.509 4.829 4.320 0.000 0.000 0.283 6 K C -0.118 176.488 176.600 0.010 0.000 1.044 6 K CA -0.562 55.731 56.287 0.009 0.000 0.944 6 K CB 0.536 33.041 32.500 0.009 0.000 1.012 6 K HN 0.566 nan 8.250 nan 0.000 0.472 7 A N 3.990 126.813 122.820 0.004 0.000 2.407 7 A HA 0.107 4.427 4.320 0.000 0.000 0.248 7 A C -0.340 177.258 177.584 0.023 0.000 1.082 7 A CA -0.500 51.540 52.037 0.005 0.000 0.785 7 A CB 0.020 19.004 19.000 -0.027 0.000 1.020 7 A HN 0.951 nan 8.150 nan 0.000 0.489 8 N N 0.820 119.540 118.700 0.034 0.000 2.399 8 N HA 0.370 5.110 4.740 0.000 0.000 0.259 8 N C -1.082 174.475 175.510 0.078 0.000 1.160 8 N CA 0.210 53.289 53.050 0.049 0.000 0.946 8 N CB 0.330 38.841 38.487 0.040 0.000 1.156 8 N HN 0.283 nan 8.380 nan 0.000 0.489 9 V N 5.873 125.848 119.914 0.101 0.000 2.380 9 V HA 0.338 4.458 4.120 0.000 0.000 0.272 9 V C -1.979 174.235 176.094 0.200 0.000 1.011 9 V CA -1.408 60.983 62.300 0.152 0.000 0.826 9 V CB 0.890 32.791 31.823 0.129 0.000 1.040 9 V HN 0.623 nan 8.190 nan 0.000 0.441 10 P HA 0.262 nan 4.420 nan 0.000 0.272 10 P C -0.611 176.838 177.300 0.249 0.000 1.223 10 P CA -0.309 62.889 63.100 0.164 0.000 0.784 10 P CB 1.054 32.808 31.700 0.090 0.000 0.923 11 K N 2.194 122.716 120.400 0.204 0.000 2.253 11 K HA 0.473 4.793 4.320 0.000 0.000 0.277 11 K C -0.152 176.554 176.600 0.176 0.000 1.053 11 K CA -0.374 56.056 56.287 0.238 0.000 0.892 11 K CB 0.590 33.189 32.500 0.165 0.000 1.102 11 K HN 0.418 nan 8.250 nan 0.000 0.469 12 I N 2.328 123.030 120.570 0.221 0.000 2.362 12 I HA 0.059 4.229 4.170 0.000 0.000 0.289 12 I C -0.176 176.032 176.117 0.151 0.000 0.994 12 I CA -0.874 60.489 61.300 0.105 0.000 1.158 12 I CB 1.456 39.414 38.000 -0.070 0.000 1.315 12 I HN 0.538 nan 8.210 nan 0.000 0.451 13 D N 6.551 127.011 120.400 0.100 0.000 2.342 13 D HA 0.050 4.690 4.640 0.000 0.000 0.260 13 D C 0.842 177.212 176.300 0.117 0.000 1.278 13 D CA -0.128 53.939 54.000 0.113 0.000 0.910 13 D CB 1.361 42.207 40.800 0.076 0.000 1.079 13 D HN 0.382 nan 8.370 nan 0.000 0.496 14 V N 1.844 121.869 119.914 0.185 0.000 3.596 14 V HA 0.017 4.137 4.120 0.000 0.000 0.289 14 V C 1.870 178.116 176.094 0.253 0.000 1.336 14 V CA 0.679 63.090 62.300 0.185 0.000 1.137 14 V CB -0.654 31.309 31.823 0.233 0.000 0.966 14 V HN 0.488 nan 8.190 nan 0.000 0.428 15 S N 1.523 117.380 115.700 0.261 0.000 2.383 15 S HA -0.068 4.402 4.470 0.000 0.000 0.229 15 S C -0.001 174.771 174.600 0.287 0.000 1.030 15 S CA 1.672 60.065 58.200 0.321 0.000 1.002 15 S CB -1.946 61.351 63.200 0.162 0.000 0.829 15 S HN 0.582 nan 8.310 nan 0.000 0.467 16 P HA 0.053 nan 4.420 nan 0.000 0.222 16 P C 1.178 178.536 177.300 0.096 0.000 1.147 16 P CA 0.721 63.890 63.100 0.114 0.000 0.790 16 P CB -0.243 31.494 31.700 0.063 0.000 0.780 17 L N -2.992 118.261 121.223 0.051 0.000 2.549 17 L HA -0.051 4.289 4.340 0.000 0.000 0.229 17 L C 1.444 178.216 176.870 -0.164 0.000 1.158 17 L CA 0.866 55.656 54.840 -0.083 0.000 0.842 17 L CB -0.672 41.281 42.059 -0.176 0.000 0.952 17 L HN -0.038 nan 8.230 nan 0.000 0.452 18 F N -0.532 119.453 119.950 0.058 0.000 2.776 18 F HA 0.217 4.746 4.527 0.003 0.000 0.300 18 F C 1.600 177.429 175.800 0.049 0.000 1.116 18 F CA -0.055 57.980 58.000 0.058 0.000 1.375 18 F CB 0.031 39.066 39.000 0.058 0.000 1.109 18 F HN -0.049 nan 8.300 nan 0.000 0.585 19 G N -0.928 107.984 108.800 0.187 0.000 3.107 19 G HA2 0.271 4.231 3.960 0.000 0.000 0.232 19 G HA3 0.271 4.231 3.960 0.000 0.000 0.232 19 G C -0.474 174.474 174.900 0.079 0.000 1.339 19 G CA -0.390 44.785 45.100 0.125 0.000 1.033 19 G HN -0.040 nan 8.290 nan 0.000 0.567 20 D N -0.122 120.315 120.400 0.062 0.000 2.538 20 D HA 0.117 4.757 4.640 0.000 0.000 0.231 20 D C -0.478 175.843 176.300 0.036 0.000 1.229 20 D CA -0.091 53.936 54.000 0.045 0.000 0.828 20 D CB 0.997 41.821 40.800 0.040 0.000 1.035 20 D HN 0.226 nan 8.370 nan 0.000 0.495 21 D N 1.769 122.191 120.400 0.037 0.000 2.453 21 D HA 0.020 4.660 4.640 0.000 0.000 0.223 21 D C 1.350 177.664 176.300 0.024 0.000 1.183 21 D CA -0.132 53.885 54.000 0.029 0.000 0.933 21 D CB 0.878 41.696 40.800 0.031 0.000 1.038 21 D HN -0.173 nan 8.370 nan 0.000 0.513 22 Q N 2.591 122.402 119.800 0.019 0.000 2.124 22 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 22 Q C 1.837 177.843 176.000 0.010 0.000 0.977 22 Q CA 1.331 57.143 55.803 0.014 0.000 0.850 22 Q CB -0.506 28.239 28.738 0.012 0.000 0.901 22 Q HN 0.614 nan 8.270 nan 0.000 0.429 23 A N 1.223 124.048 122.820 0.009 0.000 1.902 23 A HA -0.040 4.280 4.320 0.000 0.000 0.217 23 A C 2.365 179.952 177.584 0.006 0.000 1.181 23 A CA 1.896 53.937 52.037 0.006 0.000 0.623 23 A CB -0.682 18.322 19.000 0.006 0.000 0.818 23 A HN 0.366 nan 8.150 nan 0.000 0.443 24 A N -0.221 122.605 122.820 0.010 0.000 1.933 24 A HA -0.144 4.176 4.320 0.000 0.000 0.218 24 A C 2.102 179.690 177.584 0.007 0.000 1.175 24 A CA 1.717 53.760 52.037 0.011 0.000 0.628 24 A CB -0.392 18.621 19.000 0.021 0.000 0.814 24 A HN 0.535 nan 8.150 nan 0.000 0.444 25 K N -0.968 119.437 120.400 0.009 0.000 2.097 25 K HA -0.081 4.239 4.320 0.000 0.000 0.206 25 K C 2.013 178.608 176.600 -0.009 0.000 1.049 25 K CA 1.364 57.652 56.287 0.002 0.000 0.933 25 K CB -0.261 32.243 32.500 0.008 0.000 0.717 25 K HN 0.369 nan 8.250 nan 0.000 0.442 26 M N 0.580 120.177 119.600 -0.005 0.000 2.159 26 M HA -0.139 4.341 4.480 0.000 0.000 0.263 26 M C 1.935 178.224 176.300 -0.018 0.000 1.063 26 M CA 1.578 56.873 55.300 -0.008 0.000 1.110 26 M CB -0.789 31.808 32.600 -0.004 0.000 1.374 26 M HN 0.116 nan 8.290 nan 0.000 0.411 27 R N -0.597 119.893 120.500 -0.017 0.000 2.115 27 R HA -0.063 4.277 4.340 0.000 0.000 0.230 27 R C 2.222 178.493 176.300 -0.047 0.000 1.111 27 R CA 0.963 57.048 56.100 -0.025 0.000 0.976 27 R CB -0.393 29.898 30.300 -0.015 0.000 0.870 27 R HN 0.216 nan 8.270 nan 0.000 0.445 28 V N 0.900 120.784 119.914 -0.050 0.000 2.358 28 V HA -0.192 3.928 4.120 0.000 0.000 0.246 28 V C 2.444 178.454 176.094 -0.140 0.000 1.047 28 V CA 1.849 64.096 62.300 -0.089 0.000 1.035 28 V CB -0.629 31.155 31.823 -0.064 0.000 0.658 28 V HN 0.368 nan 8.190 nan 0.000 0.452 29 A N -0.525 122.237 122.820 -0.097 0.000 1.940 29 A HA -0.299 4.021 4.320 0.000 0.000 0.219 29 A C 2.260 179.785 177.584 -0.099 0.000 1.176 29 A CA 2.034 54.013 52.037 -0.097 0.000 0.631 29 A CB -0.561 18.424 19.000 -0.025 0.000 0.814 29 A HN 0.511 nan 8.150 nan 0.000 0.446 30 Q N -0.118 119.639 119.800 -0.070 0.000 2.084 30 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 30 Q C 2.097 178.030 176.000 -0.112 0.000 0.978 30 Q CA 2.194 57.963 55.803 -0.056 0.000 0.844 30 Q CB -0.309 28.407 28.738 -0.035 0.000 0.898 30 Q HN 0.828 nan 8.270 nan 0.000 0.426 31 Q N -0.146 119.558 119.800 -0.160 0.000 2.084 31 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 31 Q C 2.296 178.074 176.000 -0.371 0.000 0.978 31 Q CA 1.415 57.085 55.803 -0.222 0.000 0.844 31 Q CB -0.082 28.528 28.738 -0.213 0.000 0.898 31 Q HN 0.420 nan 8.270 nan 0.000 0.426 32 I N 0.765 121.045 120.570 -0.484 0.000 2.226 32 I HA -0.276 3.894 4.170 0.000 0.000 0.245 32 I C 2.058 177.886 176.117 -0.483 0.000 1.100 32 I CA 1.379 62.264 61.300 -0.691 0.000 1.374 32 I CB -0.267 37.270 38.000 -0.771 0.000 1.057 32 I HN 0.227 nan 8.210 nan 0.000 0.413 33 D N 0.989 121.232 120.400 -0.261 0.000 2.104 33 D HA -0.214 4.427 4.640 0.000 0.000 0.194 33 D C 2.182 178.373 176.300 -0.181 0.000 0.994 33 D CA 1.739 55.669 54.000 -0.116 0.000 0.830 33 D CB 0.042 40.902 40.800 0.100 0.000 0.959 33 D HN 0.302 nan 8.370 nan 0.000 0.452 34 A N 0.370 123.103 122.820 -0.144 0.000 1.902 34 A HA 0.002 4.322 4.320 0.000 0.000 0.217 34 A C 2.377 179.879 177.584 -0.136 0.000 1.181 34 A CA 2.341 54.312 52.037 -0.111 0.000 0.623 34 A CB -1.145 17.806 19.000 -0.081 0.000 0.818 34 A HN 0.353 nan 8.150 nan 0.000 0.443 35 A N -0.765 121.947 122.820 -0.179 0.000 1.930 35 A HA -0.010 4.310 4.320 0.000 0.000 0.217 35 A C 2.376 179.878 177.584 -0.136 0.000 1.175 35 A CA 1.886 53.858 52.037 -0.108 0.000 0.627 35 A CB -0.693 18.267 19.000 -0.068 0.000 0.815 35 A HN 0.448 nan 8.150 nan 0.000 0.443 36 S N -0.479 115.037 115.700 -0.307 0.000 2.428 36 S HA -0.079 4.391 4.470 0.000 0.000 0.230 36 S C 1.896 176.297 174.600 -0.333 0.000 1.014 36 S CA 1.157 59.089 58.200 -0.446 0.000 0.957 36 S CB -0.186 62.329 63.200 -1.141 0.000 0.784 36 S HN 0.625 nan 8.310 nan 0.000 0.499 37 R N 0.457 120.798 120.500 -0.264 0.000 2.246 37 R HA 0.143 4.483 4.340 0.000 0.000 0.199 37 R C 1.311 177.557 176.300 -0.089 0.000 0.984 37 R CA 0.582 56.582 56.100 -0.167 0.000 1.015 37 R CB 0.056 30.267 30.300 -0.148 0.000 0.930 37 R HN 0.290 nan 8.270 nan 0.000 0.475 38 D N -0.395 119.960 120.400 -0.074 0.000 2.432 38 D HA -0.055 4.585 4.640 0.000 0.000 0.270 38 D C 1.656 177.952 176.300 -0.007 0.000 1.256 38 D CA 1.455 55.438 54.000 -0.029 0.000 1.022 38 D CB -0.168 40.623 40.800 -0.016 0.000 0.916 38 D HN -0.022 nan 8.370 nan 0.000 0.253 39 T N -3.080 111.492 114.554 0.031 0.000 3.023 39 T HA 0.259 4.609 4.350 0.000 0.000 0.266 39 T C 1.559 176.327 174.700 0.113 0.000 1.093 39 T CA 1.209 63.360 62.100 0.085 0.000 1.129 39 T CB 0.015 68.963 68.868 0.135 0.000 0.899 39 T HN 0.588 nan 8.240 nan 0.000 0.491 40 G N 0.355 109.171 108.800 0.026 0.000 2.176 40 G HA2 -0.132 3.828 3.960 0.000 0.000 0.232 40 G HA3 -0.132 3.828 3.960 0.000 0.000 0.232 40 G C -0.145 174.605 174.900 -0.250 0.000 0.986 40 G CA -0.138 44.891 45.100 -0.118 0.000 0.643 40 G HN 0.553 nan 8.290 nan 0.000 0.522 41 F N 0.076 120.009 119.950 -0.028 0.000 2.563 41 F HA 0.817 5.344 4.527 -0.000 0.000 0.316 41 F C 0.134 175.959 175.800 0.042 0.000 1.076 41 F CA -1.100 56.850 58.000 -0.082 0.000 0.921 41 F CB 1.859 40.764 39.000 -0.159 0.000 1.209 41 F HN 0.243 nan 8.300 nan 0.000 0.462 42 F N -0.081 119.882 119.950 0.021 0.000 2.668 42 F HA 0.654 5.181 4.527 -0.000 0.000 0.309 42 F C -2.263 173.499 175.800 -0.064 0.000 1.117 42 F CA -1.742 56.257 58.000 -0.001 0.000 0.951 42 F CB 0.946 39.941 39.000 -0.007 0.000 1.323 42 F HN 0.281 nan 8.300 nan 0.000 0.451 43 Y N 1.934 122.387 120.300 0.256 0.000 2.326 43 Y HA 0.660 5.211 4.550 0.001 0.000 0.337 43 Y C 0.354 176.460 175.900 0.342 0.000 1.023 43 Y CA -0.681 57.523 58.100 0.174 0.000 1.143 43 Y CB 1.654 40.203 38.460 0.148 0.000 1.183 43 Y HN 0.960 nan 8.280 nan 0.000 0.485 44 A N 4.331 127.412 122.820 0.436 0.000 2.309 44 A HA 0.608 4.928 4.320 0.000 0.000 0.290 44 A C -0.396 177.508 177.584 0.533 0.000 1.206 44 A CA -0.431 51.906 52.037 0.499 0.000 0.850 44 A CB -0.357 18.889 19.000 0.410 0.000 1.118 44 A HN 0.672 nan 8.150 nan 0.000 0.523 45 V N 0.786 120.949 119.914 0.415 0.000 3.046 45 V HA 0.625 4.745 4.120 0.000 0.000 0.316 45 V C 0.199 176.403 176.094 0.182 0.000 1.104 45 V CA -0.995 61.487 62.300 0.304 0.000 1.006 45 V CB 1.533 33.468 31.823 0.187 0.000 1.058 45 V HN 0.933 nan 8.190 nan 0.000 0.440 46 N N 1.127 119.817 118.700 -0.017 0.000 2.758 46 N HA -0.221 4.519 4.740 0.000 0.000 0.248 46 N C 0.551 176.068 175.510 0.012 0.000 1.076 46 N CA 1.389 54.407 53.050 -0.052 0.000 0.696 46 N CB -1.303 37.204 38.487 0.033 0.000 0.979 46 N HN 1.243 nan 8.380 nan 0.000 0.550 47 H N -2.448 116.741 119.070 0.198 0.000 2.551 47 H HA 0.373 4.929 4.556 -0.000 0.000 0.266 47 H C 1.698 177.075 175.328 0.081 0.000 0.964 47 H CA 1.049 57.242 56.048 0.241 0.000 1.180 47 H CB 0.010 29.965 29.762 0.323 0.000 1.408 47 H HN 0.325 nan 8.280 nan 0.000 0.563 48 G N 0.486 109.270 108.800 -0.027 0.000 2.184 48 G HA2 -0.298 3.662 3.960 0.000 0.000 0.264 48 G HA3 -0.298 3.662 3.960 0.000 0.000 0.264 48 G C 0.120 175.111 174.900 0.153 0.000 0.975 48 G CA 0.378 45.464 45.100 -0.024 0.000 0.642 48 G HN 0.461 nan 8.290 nan 0.000 0.536 49 I N 0.740 121.598 120.570 0.481 0.000 2.385 49 I HA 0.220 4.390 4.170 0.000 0.000 0.294 49 I C 0.341 176.672 176.117 0.357 0.000 0.988 49 I CA -0.920 60.617 61.300 0.395 0.000 1.265 49 I CB 1.304 39.568 38.000 0.440 0.000 1.388 49 I HN 0.025 nan 8.210 nan 0.000 0.480 50 N N 5.638 124.480 118.700 0.236 0.000 2.605 50 N HA 0.036 4.776 4.740 0.000 0.000 0.258 50 N C 0.778 176.366 175.510 0.130 0.000 1.156 50 N CA -0.171 52.980 53.050 0.168 0.000 1.008 50 N CB 0.799 39.368 38.487 0.137 0.000 1.354 50 N HN 0.545 nan 8.380 nan 0.000 0.509 51 V N 1.020 120.991 119.914 0.095 0.000 2.719 51 V HA -0.080 4.040 4.120 0.000 0.000 0.252 51 V C 2.124 178.087 176.094 -0.217 0.000 1.065 51 V CA 0.970 63.180 62.300 -0.150 0.000 1.086 51 V CB -0.457 31.235 31.823 -0.219 0.000 0.700 51 V HN 0.483 nan 8.190 nan 0.000 0.467 52 Q N 1.488 121.255 119.800 -0.055 0.000 2.084 52 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 52 Q C 2.482 178.441 176.000 -0.068 0.000 0.978 52 Q CA 2.355 58.134 55.803 -0.042 0.000 0.844 52 Q CB -0.232 28.509 28.738 0.005 0.000 0.898 52 Q HN 0.744 nan 8.270 nan 0.000 0.426 53 R N -0.034 120.442 120.500 -0.040 0.000 2.092 53 R HA -0.130 4.210 4.340 0.000 0.000 0.231 53 R C 2.536 178.751 176.300 -0.142 0.000 1.119 53 R CA 1.080 57.140 56.100 -0.067 0.000 0.970 53 R CB -0.310 29.999 30.300 0.016 0.000 0.864 53 R HN 0.280 nan 8.270 nan 0.000 0.440 54 L N 0.384 121.580 121.223 -0.046 0.000 2.012 54 L HA -0.180 4.161 4.340 0.000 0.000 0.210 54 L C 2.268 179.024 176.870 -0.191 0.000 1.073 54 L CA 2.394 57.197 54.840 -0.062 0.000 0.748 54 L CB -0.926 40.968 42.059 -0.276 0.000 0.891 54 L HN 0.166 nan 8.230 nan 0.000 0.431 55 S N -1.395 114.160 115.700 -0.242 0.000 2.368 55 S HA -0.274 4.197 4.470 0.000 0.000 0.225 55 S C 2.037 176.608 174.600 -0.049 0.000 1.030 55 S CA 1.497 59.634 58.200 -0.104 0.000 0.999 55 S CB -0.373 62.805 63.200 -0.038 0.000 0.844 55 S HN 0.702 nan 8.310 nan 0.000 0.459 56 Q N 1.207 120.952 119.800 -0.091 0.000 2.050 56 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 56 Q C 2.029 177.958 176.000 -0.119 0.000 0.980 56 Q CA 1.695 57.448 55.803 -0.083 0.000 0.840 56 Q CB -0.249 28.433 28.738 -0.093 0.000 0.898 56 Q HN 0.288 nan 8.270 nan 0.000 0.424 57 K N -0.456 119.787 120.400 -0.261 0.000 2.097 57 K HA -0.052 4.268 4.320 0.000 0.000 0.206 57 K C 2.165 178.733 176.600 -0.053 0.000 1.049 57 K CA 1.654 57.760 56.287 -0.302 0.000 0.933 57 K CB -0.710 31.216 32.500 -0.958 0.000 0.717 57 K HN 0.298 nan 8.250 nan 0.000 0.442 58 T N 1.547 116.091 114.554 -0.017 0.000 2.777 58 T HA -0.126 4.224 4.350 0.000 0.000 0.266 58 T C 1.920 176.637 174.700 0.029 0.000 1.040 58 T CA 1.383 63.515 62.100 0.053 0.000 1.141 58 T CB -0.004 68.898 68.868 0.058 0.000 0.868 58 T HN 0.298 nan 8.240 nan 0.000 0.444 59 K N 1.081 121.521 120.400 0.067 0.000 2.057 59 K HA -0.158 4.162 4.320 0.000 0.000 0.207 59 K C 2.161 178.802 176.600 0.069 0.000 1.049 59 K CA 1.512 57.861 56.287 0.105 0.000 0.931 59 K CB -0.069 32.479 32.500 0.079 0.000 0.714 59 K HN 0.405 nan 8.250 nan 0.000 0.440 60 E N -0.231 119.993 120.200 0.040 0.000 2.085 60 E HA -0.217 4.133 4.350 0.000 0.000 0.194 60 E C 1.842 178.478 176.600 0.059 0.000 0.994 60 E CA 1.524 57.944 56.400 0.034 0.000 0.801 60 E CB -0.246 29.466 29.700 0.020 0.000 0.743 60 E HN 0.327 nan 8.360 nan 0.000 0.453 61 F N 1.103 120.976 119.950 -0.128 0.000 2.060 61 F HA -0.177 4.349 4.527 -0.001 0.000 0.295 61 F C 2.057 177.777 175.800 -0.134 0.000 1.120 61 F CA 1.970 59.802 58.000 -0.281 0.000 1.205 61 F CB -0.533 38.029 39.000 -0.729 0.000 0.986 61 F HN 0.029 nan 8.300 nan 0.000 0.470 62 H N -1.011 117.916 119.070 -0.240 0.000 2.387 62 H HA -0.158 4.398 4.556 0.001 0.000 0.299 62 H C 1.857 177.055 175.328 -0.218 0.000 1.099 62 H CA 1.445 57.323 56.048 -0.283 0.000 1.315 62 H CB 0.011 29.760 29.762 -0.022 0.000 1.380 62 H HN 0.216 nan 8.280 nan 0.000 0.513 63 M N -0.084 119.518 119.600 0.004 0.000 2.541 63 M HA 0.014 4.494 4.480 0.000 0.000 0.252 63 M C 1.925 178.187 176.300 -0.064 0.000 1.125 63 M CA 0.625 55.913 55.300 -0.020 0.000 1.091 63 M CB -0.127 32.480 32.600 0.011 0.000 1.420 63 M HN 0.239 nan 8.290 nan 0.000 0.486 64 S N -0.925 114.723 115.700 -0.087 0.000 2.505 64 S HA 0.231 4.701 4.470 0.000 0.000 0.216 64 S C 0.753 175.301 174.600 -0.087 0.000 1.018 64 S CA -0.519 57.627 58.200 -0.090 0.000 0.911 64 S CB 0.195 63.328 63.200 -0.111 0.000 0.818 64 S HN 0.404 nan 8.310 nan 0.000 0.497 65 I N 3.991 124.469 120.570 -0.153 0.000 2.692 65 I HA 0.202 4.372 4.170 0.000 0.000 0.284 65 I C 0.404 176.390 176.117 -0.218 0.000 1.159 65 I CA 0.142 61.316 61.300 -0.210 0.000 1.423 65 I CB 1.163 38.784 38.000 -0.632 0.000 1.380 65 I HN 0.420 nan 8.210 nan 0.000 0.580 66 T N 3.641 118.095 114.554 -0.167 0.000 2.944 66 T HA 0.473 4.823 4.350 0.000 0.000 0.284 66 T C -1.948 172.634 174.700 -0.196 0.000 1.010 66 T CA -1.690 60.323 62.100 -0.146 0.000 1.025 66 T CB 1.441 70.265 68.868 -0.074 0.000 1.079 66 T HN 0.368 nan 8.240 nan 0.000 0.516 67 P HA -0.105 nan 4.420 nan 0.000 0.216 67 P C 1.431 178.667 177.300 -0.106 0.000 1.150 67 P CA 1.019 64.003 63.100 -0.194 0.000 0.837 67 P CB 0.106 31.755 31.700 -0.085 0.000 0.786 68 E N 0.326 120.537 120.200 0.020 0.000 2.058 68 E HA -0.238 4.112 4.350 0.000 0.000 0.194 68 E C 1.761 178.410 176.600 0.082 0.000 0.997 68 E CA 1.255 57.726 56.400 0.119 0.000 0.801 68 E CB -0.240 29.509 29.700 0.081 0.000 0.746 68 E HN 0.295 nan 8.360 nan 0.000 0.450 69 E N 0.318 120.509 120.200 -0.016 0.000 2.106 69 E HA -0.172 4.178 4.350 0.000 0.000 0.192 69 E C 2.130 178.666 176.600 -0.106 0.000 0.984 69 E CA 1.035 57.417 56.400 -0.029 0.000 0.806 69 E CB 0.042 29.708 29.700 -0.057 0.000 0.750 69 E HN 0.213 nan 8.360 nan 0.000 0.458 70 K N 0.107 120.322 120.400 -0.308 0.000 2.057 70 K HA -0.156 4.164 4.320 0.000 0.000 0.207 70 K C 1.841 178.336 176.600 -0.175 0.000 1.049 70 K CA 1.437 57.429 56.287 -0.491 0.000 0.931 70 K CB -0.203 31.818 32.500 -0.798 0.000 0.714 70 K HN 0.226 nan 8.250 nan 0.000 0.440 71 W N 1.820 123.106 121.300 -0.025 0.000 2.358 71 W HA -0.164 4.496 4.660 0.001 0.000 0.303 71 W C 1.701 178.301 176.519 0.135 0.000 1.208 71 W CA 0.384 57.753 57.345 0.041 0.000 1.274 71 W CB -0.108 29.359 29.460 0.012 0.000 1.138 71 W HN 0.083 nan 8.180 nan 0.000 0.515 72 D N -0.166 120.446 120.400 0.354 0.000 2.264 72 D HA -0.079 4.561 4.640 0.000 0.000 0.208 72 D C 1.832 178.339 176.300 0.345 0.000 0.966 72 D CA 1.155 55.358 54.000 0.339 0.000 0.864 72 D CB -0.305 40.624 40.800 0.215 0.000 0.933 72 D HN 0.225 nan 8.370 nan 0.000 0.499 73 L N -0.086 121.311 121.223 0.291 0.000 2.693 73 L HA 0.309 4.649 4.340 0.000 0.000 0.235 73 L C 0.803 177.892 176.870 0.364 0.000 1.127 73 L CA -0.365 54.646 54.840 0.284 0.000 0.914 73 L CB 0.215 42.465 42.059 0.318 0.000 1.193 73 L HN -0.157 nan 8.230 nan 0.000 0.502 74 A N 1.562 124.646 122.820 0.439 0.000 2.498 74 A HA 0.270 4.590 4.320 0.000 0.000 0.239 74 A C 0.534 178.359 177.584 0.402 0.000 1.068 74 A CA -0.358 51.925 52.037 0.410 0.000 0.766 74 A CB -0.109 19.130 19.000 0.398 0.000 1.003 74 A HN 0.340 nan 8.150 nan 0.000 0.497 75 I N -0.820 119.893 120.570 0.237 0.000 3.194 75 I HA 0.488 4.658 4.170 0.000 0.000 0.283 75 I C 1.665 177.866 176.117 0.140 0.000 1.199 75 I CA -0.160 61.204 61.300 0.107 0.000 1.328 75 I CB 0.246 38.139 38.000 -0.180 0.000 1.404 75 I HN 0.763 nan 8.210 nan 0.000 0.618 76 R N 3.481 124.022 120.500 0.069 0.000 2.127 76 R HA -0.081 4.259 4.340 0.000 0.000 0.238 76 R C 2.122 178.400 176.300 -0.036 0.000 1.134 76 R CA 1.996 58.118 56.100 0.038 0.000 0.975 76 R CB -1.972 28.338 30.300 0.016 0.000 0.865 76 R HN 0.963 nan 8.270 nan 0.000 0.447 77 A N -0.772 121.967 122.820 -0.135 0.000 2.019 77 A HA -0.001 4.319 4.320 0.000 0.000 0.219 77 A C 2.076 179.408 177.584 -0.420 0.000 1.164 77 A CA 1.462 53.310 52.037 -0.315 0.000 0.644 77 A CB -0.352 18.361 19.000 -0.479 0.000 0.805 77 A HN 0.718 nan 8.150 nan 0.000 0.449 78 Y N -1.962 118.356 120.300 0.031 0.000 2.498 78 Y HA 0.261 4.812 4.550 0.001 0.000 0.259 78 Y C 0.708 176.734 175.900 0.210 0.000 1.086 78 Y CA 0.086 58.272 58.100 0.143 0.000 1.287 78 Y CB 0.546 39.092 38.460 0.144 0.000 1.146 78 Y HN 0.313 nan 8.280 nan 0.000 0.523 79 N N 0.372 119.202 118.700 0.216 0.000 2.549 79 N HA 0.140 4.880 4.740 0.000 0.000 0.281 79 N C -0.106 175.373 175.510 -0.051 0.000 1.084 79 N CA -0.158 52.922 53.050 0.052 0.000 0.862 79 N CB 1.119 39.588 38.487 -0.030 0.000 1.333 79 N HN 0.027 nan 8.380 nan 0.000 0.523 80 K N 1.334 121.699 120.400 -0.059 0.000 2.360 80 K HA -0.060 4.260 4.320 0.000 0.000 0.201 80 K C 0.645 177.216 176.600 -0.047 0.000 1.046 80 K CA 1.027 57.286 56.287 -0.046 0.000 0.945 80 K CB 0.398 32.870 32.500 -0.047 0.000 0.750 80 K HN 0.616 nan 8.250 nan 0.000 0.464 81 E N -0.149 119.983 120.200 -0.114 0.000 2.274 81 E HA -0.107 4.243 4.350 0.000 0.000 0.194 81 E C 0.079 176.741 176.600 0.104 0.000 0.996 81 E CA 0.659 57.026 56.400 -0.055 0.000 0.840 81 E CB 0.015 29.648 29.700 -0.110 0.000 0.772 81 E HN 0.513 nan 8.360 nan 0.000 0.491 82 H N 0.927 120.026 119.070 0.050 0.000 2.508 82 H HA 0.151 4.707 4.556 0.000 0.000 0.224 82 H C 0.857 176.205 175.328 0.032 0.000 1.723 82 H CA -0.723 55.356 56.048 0.051 0.000 1.251 82 H CB 0.449 30.258 29.762 0.078 0.000 1.627 82 H HN 0.007 nan 8.280 nan 0.000 0.543 83 Q N 0.538 120.416 119.800 0.130 0.000 2.291 83 Q HA -0.121 4.219 4.340 0.000 0.000 0.206 83 Q C 0.778 176.810 176.000 0.054 0.000 0.976 83 Q CA 1.015 56.859 55.803 0.068 0.000 0.875 83 Q CB 0.224 28.987 28.738 0.043 0.000 0.927 83 Q HN 0.674 nan 8.270 nan 0.000 0.450 84 D N 0.371 120.807 120.400 0.059 0.000 2.347 84 D HA -0.033 4.607 4.640 0.000 0.000 0.213 84 D C 0.111 176.431 176.300 0.032 0.000 0.985 84 D CA 0.421 54.442 54.000 0.035 0.000 0.879 84 D CB 0.191 41.007 40.800 0.026 0.000 0.919 84 D HN 0.289 nan 8.370 nan 0.000 0.526 85 Q N 0.872 120.702 119.800 0.050 0.000 2.566 85 Q HA 0.194 4.534 4.340 0.000 0.000 0.221 85 Q C 0.811 176.825 176.000 0.024 0.000 1.195 85 Q CA -0.275 55.553 55.803 0.041 0.000 0.967 85 Q CB 1.511 30.288 28.738 0.066 0.000 1.337 85 Q HN -0.025 nan 8.270 nan 0.000 0.553 86 V N 1.563 121.484 119.914 0.011 0.000 2.426 86 V HA -0.110 4.010 4.120 0.000 0.000 0.242 86 V C 1.819 177.912 176.094 -0.002 0.000 1.036 86 V CA 1.407 63.702 62.300 -0.008 0.000 1.044 86 V CB 0.006 31.828 31.823 -0.002 0.000 0.688 86 V HN 0.574 nan 8.190 nan 0.000 0.462 87 R N 0.138 120.661 120.500 0.038 0.000 2.121 87 R HA 0.400 4.740 4.340 0.000 0.000 0.206 87 R C 0.979 177.361 176.300 0.137 0.000 1.094 87 R CA 0.707 56.867 56.100 0.099 0.000 1.055 87 R CB -0.002 30.337 30.300 0.065 0.000 0.964 87 R HN 0.401 nan 8.270 nan 0.000 0.473 88 A N 1.089 123.940 122.820 0.052 0.000 2.301 88 A HA 0.623 4.943 4.320 0.000 0.000 0.298 88 A C 0.207 177.780 177.584 -0.019 0.000 1.185 88 A CA 0.356 52.377 52.037 -0.028 0.000 0.830 88 A CB 0.706 19.660 19.000 -0.077 0.000 1.112 88 A HN 0.449 nan 8.150 nan 0.000 0.508 89 G N 0.258 109.013 108.800 -0.075 0.000 2.302 89 G HA2 0.205 4.165 3.960 0.000 0.000 0.276 89 G HA3 0.205 4.165 3.960 0.000 0.000 0.276 89 G C -1.259 173.837 174.900 0.327 0.000 1.316 89 G CA -0.683 44.478 45.100 0.101 0.000 0.988 89 G HN 0.956 nan 8.290 nan 0.000 0.479 90 Y N 0.279 120.801 120.300 0.370 0.000 2.308 90 Y HA 0.668 5.217 4.550 -0.001 0.000 0.329 90 Y C -0.532 175.532 175.900 0.273 0.000 1.111 90 Y CA -0.165 58.172 58.100 0.394 0.000 1.179 90 Y CB 1.161 39.769 38.460 0.247 0.000 1.201 90 Y HN 0.434 nan 8.280 nan 0.000 0.483 91 Y N 5.952 126.093 120.300 -0.265 0.000 2.478 91 Y HA 0.340 4.890 4.550 0.000 0.000 0.329 91 Y C -0.858 174.762 175.900 -0.466 0.000 0.967 91 Y CA -1.279 56.679 58.100 -0.237 0.000 1.255 91 Y CB 0.336 38.736 38.460 -0.100 0.000 1.103 91 Y HN 0.420 nan 8.280 nan 0.000 0.497 92 L N 2.470 123.180 121.223 -0.855 0.000 2.436 92 L HA 0.348 4.688 4.340 0.000 0.000 0.265 92 L C 0.813 177.446 176.870 -0.395 0.000 1.168 92 L CA 0.018 54.510 54.840 -0.580 0.000 0.815 92 L CB 0.708 42.267 42.059 -0.835 0.000 1.109 92 L HN 0.662 nan 8.230 nan 0.000 0.462 93 S N 1.978 117.559 115.700 -0.198 0.000 2.645 93 S HA 0.657 5.127 4.470 0.000 0.000 0.266 93 S C -0.169 174.378 174.600 -0.088 0.000 1.258 93 S CA -0.601 57.533 58.200 -0.111 0.000 0.990 93 S CB 0.642 63.781 63.200 -0.100 0.000 0.967 93 S HN 0.402 nan 8.310 nan 0.000 0.556 94 I N 1.421 121.977 120.570 -0.024 0.000 2.563 94 I HA 0.315 4.485 4.170 0.000 0.000 0.276 94 I C -2.726 173.383 176.117 -0.013 0.000 1.074 94 I CA -2.314 58.991 61.300 0.009 0.000 1.124 94 I CB 1.563 39.605 38.000 0.069 0.000 1.225 94 I HN 0.395 nan 8.210 nan 0.000 0.482 95 P HA 0.013 nan 4.420 nan 0.000 0.261 95 P C 1.074 178.353 177.300 -0.035 0.000 1.173 95 P CA 1.046 64.116 63.100 -0.050 0.000 0.760 95 P CB 0.589 32.261 31.700 -0.047 0.000 0.783 96 G N 2.583 111.350 108.800 -0.055 0.000 2.217 96 G HA2 -0.250 3.710 3.960 0.000 0.000 0.246 96 G HA3 -0.250 3.710 3.960 0.000 0.000 0.246 96 G C 0.994 175.879 174.900 -0.024 0.000 0.990 96 G CA 0.270 45.347 45.100 -0.039 0.000 0.627 96 G HN 0.512 nan 8.290 nan 0.000 0.522 97 K N -0.721 119.671 120.400 -0.014 0.000 2.567 97 K HA 0.241 4.561 4.320 0.000 0.000 0.199 97 K C 0.624 177.240 176.600 0.027 0.000 1.412 97 K CA 0.724 57.017 56.287 0.010 0.000 1.020 97 K CB 0.942 33.457 32.500 0.026 0.000 1.487 97 K HN 0.399 nan 8.250 nan 0.000 0.531 98 K N 0.605 121.018 120.400 0.022 0.000 2.601 98 K HA 0.494 4.814 4.320 0.000 0.000 0.249 98 K C -0.069 176.533 176.600 0.003 0.000 0.966 98 K CA -0.071 56.244 56.287 0.047 0.000 0.827 98 K CB 1.818 34.364 32.500 0.077 0.000 1.178 98 K HN -0.050 nan 8.250 nan 0.000 0.437 99 A N 4.016 126.850 122.820 0.023 0.000 1.911 99 A HA 0.072 4.392 4.320 0.000 0.000 0.212 99 A C 0.629 178.188 177.584 -0.042 0.000 1.189 99 A CA 0.427 52.443 52.037 -0.035 0.000 0.639 99 A CB 0.047 19.052 19.000 0.008 0.000 0.839 99 A HN 0.450 nan 8.150 nan 0.000 0.449 100 V N 1.547 121.436 119.914 -0.041 0.000 2.843 100 V HA 0.335 4.455 4.120 0.000 0.000 0.305 100 V C -0.141 175.835 176.094 -0.196 0.000 1.065 100 V CA 0.275 62.427 62.300 -0.247 0.000 1.116 100 V CB 0.886 32.472 31.823 -0.396 0.000 0.968 100 V HN 0.732 nan 8.190 nan 0.000 0.487 101 E N 4.429 124.470 120.200 -0.265 0.000 2.413 101 E HA 0.786 5.136 4.350 0.000 0.000 0.277 101 E C -1.328 175.085 176.600 -0.311 0.000 0.958 101 E CA -0.759 55.509 56.400 -0.219 0.000 0.779 101 E CB 2.264 31.905 29.700 -0.099 0.000 1.278 101 E HN 0.763 nan 8.360 nan 0.000 0.456 102 S N 0.667 116.119 115.700 -0.413 0.000 2.611 102 S HA 0.671 5.141 4.470 0.000 0.000 0.268 102 S C -1.613 172.714 174.600 -0.455 0.000 1.156 102 S CA -1.012 56.989 58.200 -0.331 0.000 0.817 102 S CB 1.273 64.276 63.200 -0.328 0.000 1.122 102 S HN 0.597 nan 8.310 nan 0.000 0.466 103 F N 1.105 120.927 119.950 -0.214 0.000 2.536 103 F HA 0.708 5.235 4.527 0.001 0.000 0.322 103 F C -0.550 175.277 175.800 0.045 0.000 1.144 103 F CA -0.838 57.150 58.000 -0.020 0.000 0.924 103 F CB 1.464 40.664 39.000 0.333 0.000 1.181 103 F HN 1.058 nan 8.300 nan 0.000 0.438 104 C N 8.046 127.045 119.300 -0.503 0.000 2.382 104 C HA 0.855 5.315 4.460 0.000 0.000 0.327 104 C C -1.256 173.410 174.990 -0.540 0.000 1.250 104 C CA -0.373 58.405 59.018 -0.401 0.000 1.707 104 C CB -0.244 27.354 27.740 -0.237 0.000 2.272 104 C HN 0.835 nan 8.230 nan 0.000 0.506 105 Y N 4.215 124.257 120.300 -0.430 0.000 2.553 105 Y HA 0.819 5.369 4.550 -0.000 0.000 0.347 105 Y C -1.077 174.776 175.900 -0.078 0.000 1.019 105 Y CA -1.469 56.409 58.100 -0.369 0.000 1.032 105 Y CB 0.463 38.640 38.460 -0.471 0.000 1.284 105 Y HN 0.604 nan 8.280 nan 0.000 0.466 106 L N 1.177 122.408 121.223 0.013 0.000 2.491 106 L HA 0.435 4.775 4.340 0.000 0.000 0.264 106 L C 0.130 176.781 176.870 -0.364 0.000 1.053 106 L CA -1.552 53.265 54.840 -0.039 0.000 0.858 106 L CB 0.625 42.716 42.059 0.053 0.000 1.519 106 L HN 0.734 nan 8.230 nan 0.000 0.508 107 N N 1.252 119.551 118.700 -0.669 0.000 2.301 107 N HA -0.043 4.697 4.740 0.000 0.000 0.267 107 N C -1.972 173.080 175.510 -0.764 0.000 1.304 107 N CA -0.748 51.621 53.050 -1.135 0.000 0.851 107 N CB 1.089 38.725 38.487 -1.418 0.000 1.070 107 N HN 0.234 nan 8.380 nan 0.000 0.483 108 P HA -0.043 nan 4.420 nan 0.000 0.222 108 P C 0.458 177.761 177.300 0.004 0.000 1.147 108 P CA 0.888 63.888 63.100 -0.168 0.000 0.790 108 P CB 0.289 31.933 31.700 -0.094 0.000 0.780 109 N N -1.314 117.387 118.700 0.003 0.000 2.515 109 N HA -0.023 4.717 4.740 0.000 0.000 0.185 109 N C -0.010 175.662 175.510 0.269 0.000 1.109 109 N CA 0.508 53.646 53.050 0.146 0.000 0.903 109 N CB -0.355 38.247 38.487 0.192 0.000 0.969 109 N HN 0.114 nan 8.380 nan 0.000 0.450 110 F N 2.062 122.008 119.950 -0.006 0.000 2.679 110 F HA 0.122 4.650 4.527 0.001 0.000 0.351 110 F C 1.317 177.135 175.800 0.031 0.000 1.279 110 F CA -0.963 56.979 58.000 -0.097 0.000 1.227 110 F CB -1.381 37.541 39.000 -0.130 0.000 1.623 110 F HN -0.211 nan 8.300 nan 0.000 0.666 111 T N -0.962 113.759 114.554 0.277 0.000 2.912 111 T HA 0.352 4.702 4.350 0.000 0.000 0.280 111 T C -1.728 173.072 174.700 0.166 0.000 0.989 111 T CA -2.069 60.148 62.100 0.195 0.000 0.995 111 T CB 1.770 70.739 68.868 0.168 0.000 1.077 111 T HN -0.007 nan 8.240 nan 0.000 0.531 112 P HA -0.089 nan 4.420 nan 0.000 0.218 112 P C 0.932 178.279 177.300 0.079 0.000 1.148 112 P CA 1.122 64.273 63.100 0.085 0.000 0.822 112 P CB -0.096 31.645 31.700 0.068 0.000 0.784 113 D N -3.331 117.122 120.400 0.088 0.000 2.340 113 D HA -0.110 4.530 4.640 0.000 0.000 0.220 113 D C 0.722 177.068 176.300 0.076 0.000 1.039 113 D CA 0.103 54.140 54.000 0.063 0.000 0.866 113 D CB -1.305 39.521 40.800 0.043 0.000 0.913 113 D HN 0.217 nan 8.370 nan 0.000 0.523 114 H N 1.364 120.452 119.070 0.031 0.000 2.928 114 H HA 0.047 4.603 4.556 -0.000 0.000 0.338 114 H C -1.581 173.725 175.328 -0.037 0.000 1.047 114 H CA -0.977 55.088 56.048 0.029 0.000 1.435 114 H CB 1.595 31.409 29.762 0.088 0.000 1.428 114 H HN -0.157 nan 8.280 nan 0.000 0.590 115 P HA -0.112 nan 4.420 nan 0.000 0.218 115 P C 1.378 178.650 177.300 -0.046 0.000 1.148 115 P CA 1.073 64.109 63.100 -0.107 0.000 0.822 115 P CB 0.356 31.954 31.700 -0.172 0.000 0.784 116 R N -0.989 119.560 120.500 0.082 0.000 2.153 116 R HA 0.082 4.422 4.340 0.000 0.000 0.218 116 R C 2.041 178.151 176.300 -0.317 0.000 1.072 116 R CA 0.738 56.655 56.100 -0.304 0.000 0.990 116 R CB -1.001 28.817 30.300 -0.803 0.000 0.889 116 R HN 0.257 nan 8.270 nan 0.000 0.452 117 I N 1.225 121.712 120.570 -0.138 0.000 2.286 117 I HA -0.182 3.988 4.170 0.000 0.000 0.245 117 I C 2.251 178.328 176.117 -0.066 0.000 1.104 117 I CA 1.120 62.355 61.300 -0.108 0.000 1.397 117 I CB -0.847 37.139 38.000 -0.024 0.000 1.072 117 I HN 0.108 nan 8.210 nan 0.000 0.417 118 Q N 0.684 120.461 119.800 -0.038 0.000 2.124 118 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 118 Q C 2.274 178.237 176.000 -0.062 0.000 0.977 118 Q CA 1.712 57.493 55.803 -0.038 0.000 0.850 118 Q CB -0.293 28.428 28.738 -0.028 0.000 0.901 118 Q HN 0.511 nan 8.270 nan 0.000 0.429 119 A N 0.689 123.451 122.820 -0.097 0.000 2.167 119 A HA -0.063 4.257 4.320 0.000 0.000 0.214 119 A C 0.417 177.929 177.584 -0.120 0.000 1.151 119 A CA 0.360 52.331 52.037 -0.109 0.000 0.735 119 A CB 0.104 19.022 19.000 -0.138 0.000 0.802 119 A HN 0.195 nan 8.150 nan 0.000 0.467 120 K N 0.193 120.516 120.400 -0.130 0.000 3.117 120 K HA -0.116 4.204 4.320 0.000 0.000 0.269 120 K C -0.320 176.194 176.600 -0.144 0.000 1.098 120 K CA 1.160 57.381 56.287 -0.111 0.000 0.785 120 K CB -3.151 29.310 32.500 -0.064 0.000 1.242 120 K HN 0.521 nan 8.250 nan 0.000 0.491 121 T N 2.583 116.982 114.554 -0.257 0.000 2.888 121 T HA 0.220 4.570 4.350 0.000 0.000 0.301 121 T C -2.073 172.534 174.700 -0.154 0.000 1.001 121 T CA -0.820 61.079 62.100 -0.335 0.000 1.147 121 T CB 0.769 69.214 68.868 -0.706 0.000 0.931 121 T HN 0.005 nan 8.240 nan 0.000 0.541 122 P HA 0.012 nan 4.420 nan 0.000 0.266 122 P C 1.012 178.383 177.300 0.119 0.000 1.186 122 P CA 0.792 63.918 63.100 0.043 0.000 0.767 122 P CB 0.203 31.974 31.700 0.117 0.000 0.820 123 T N -1.813 112.783 114.554 0.070 0.000 7.013 123 T HA -0.258 4.092 4.350 0.000 0.000 0.288 123 T C 0.058 174.684 174.700 -0.124 0.000 2.146 123 T CA 1.041 63.145 62.100 0.005 0.000 3.498 123 T CB -2.880 66.015 68.868 0.046 0.000 1.517 123 T HN 0.606 nan 8.240 nan 0.000 1.113 124 H N 2.057 121.042 119.070 -0.141 0.000 2.488 124 H HA 0.839 5.395 4.556 0.000 0.000 0.322 124 H C 0.240 175.449 175.328 -0.198 0.000 1.078 124 H CA -0.306 55.541 56.048 -0.335 0.000 1.260 124 H CB 1.149 30.494 29.762 -0.696 0.000 1.425 124 H HN 0.622 nan 8.280 nan 0.000 0.471 125 E N 1.253 121.477 120.200 0.040 0.000 2.413 125 E HA 0.359 4.709 4.350 0.000 0.000 0.277 125 E C -1.038 175.644 176.600 0.136 0.000 0.958 125 E CA -1.045 55.392 56.400 0.062 0.000 0.779 125 E CB 2.774 32.508 29.700 0.057 0.000 1.278 125 E HN 0.195 nan 8.360 nan 0.000 0.456 126 V N 2.828 122.800 119.914 0.097 0.000 2.432 126 V HA 0.106 4.226 4.120 0.000 0.000 0.271 126 V C 0.184 176.323 176.094 0.074 0.000 1.046 126 V CA -0.762 61.611 62.300 0.122 0.000 0.945 126 V CB 0.479 32.363 31.823 0.103 0.000 0.992 126 V HN 0.564 nan 8.190 nan 0.000 0.471 127 N N 2.819 121.563 118.700 0.074 0.000 2.395 127 N HA 0.156 4.896 4.740 0.000 0.000 0.246 127 N C -0.211 175.209 175.510 -0.150 0.000 1.246 127 N CA -0.009 52.981 53.050 -0.099 0.000 0.879 127 N CB 1.290 39.713 38.487 -0.106 0.000 1.098 127 N HN 0.649 nan 8.380 nan 0.000 0.444 128 V N -1.080 118.651 119.914 -0.306 0.000 2.581 128 V HA 0.761 4.881 4.120 0.000 0.000 0.303 128 V C -0.925 174.990 176.094 -0.298 0.000 1.041 128 V CA -0.890 61.320 62.300 -0.151 0.000 0.907 128 V CB 1.017 32.828 31.823 -0.020 0.000 0.994 128 V HN 0.566 nan 8.190 nan 0.000 0.442 129 W N 2.902 124.342 121.300 0.233 0.000 2.936 129 W HA 0.737 5.398 4.660 0.002 0.000 0.338 129 W C -2.225 174.383 176.519 0.148 0.000 1.121 129 W CA -1.678 55.795 57.345 0.214 0.000 1.209 129 W CB 1.681 31.217 29.460 0.127 0.000 1.420 129 W HN 0.514 nan 8.180 nan 0.000 0.516 130 P HA 0.062 nan 4.420 nan 0.000 0.273 130 P C -0.434 177.029 177.300 0.272 0.000 1.250 130 P CA -0.096 63.137 63.100 0.222 0.000 0.793 130 P CB 0.773 32.487 31.700 0.024 0.000 1.011 131 D N 0.440 120.985 120.400 0.241 0.000 2.458 131 D HA -0.021 4.619 4.640 0.000 0.000 0.243 131 D C 1.238 177.662 176.300 0.206 0.000 1.146 131 D CA 0.199 54.316 54.000 0.194 0.000 0.877 131 D CB 0.488 41.377 40.800 0.148 0.000 1.176 131 D HN 0.423 nan 8.370 nan 0.000 0.461 132 E N 1.232 121.521 120.200 0.149 0.000 2.118 132 E HA -0.203 4.147 4.350 0.000 0.000 0.195 132 E C 1.629 178.286 176.600 0.095 0.000 0.992 132 E CA 1.978 58.451 56.400 0.122 0.000 0.804 132 E CB -0.115 29.625 29.700 0.067 0.000 0.741 132 E HN 0.587 nan 8.360 nan 0.000 0.458 133 T N -1.610 112.984 114.554 0.068 0.000 2.833 133 T HA -0.115 4.235 4.350 0.000 0.000 0.269 133 T C 1.741 176.441 174.700 -0.001 0.000 1.054 133 T CA 1.338 63.457 62.100 0.032 0.000 1.135 133 T CB -0.212 68.671 68.868 0.024 0.000 0.869 133 T HN 0.132 nan 8.240 nan 0.000 0.466 134 K N 0.183 120.586 120.400 0.004 0.000 2.243 134 K HA 0.033 4.353 4.320 0.000 0.000 0.201 134 K C 0.625 176.985 176.600 -0.400 0.000 1.051 134 K CA 0.723 56.923 56.287 -0.146 0.000 0.970 134 K CB 0.122 32.579 32.500 -0.071 0.000 0.755 134 K HN 0.541 nan 8.250 nan 0.000 0.465 135 H N 0.677 119.778 119.070 0.051 0.000 2.439 135 H HA 0.209 4.765 4.556 -0.000 0.000 0.230 135 H C -2.614 172.778 175.328 0.107 0.000 1.420 135 H CA -2.117 53.976 56.048 0.075 0.000 1.305 135 H CB 0.604 30.424 29.762 0.097 0.000 1.667 135 H HN 0.021 nan 8.280 nan 0.000 0.515 136 P HA -0.002 nan 4.420 nan 0.000 0.263 136 P C 1.274 178.639 177.300 0.108 0.000 1.195 136 P CA 1.141 64.292 63.100 0.085 0.000 0.762 136 P CB 0.718 32.439 31.700 0.036 0.000 0.799 137 G N 2.885 111.737 108.800 0.086 0.000 2.212 137 G HA2 -0.392 3.568 3.960 0.000 0.000 0.266 137 G HA3 -0.392 3.568 3.960 0.000 0.000 0.266 137 G C 0.636 175.602 174.900 0.110 0.000 0.978 137 G CA 0.328 45.472 45.100 0.072 0.000 0.632 137 G HN 0.495 nan 8.290 nan 0.000 0.537 138 F N 1.177 121.134 119.950 0.013 0.000 2.084 138 F HA -0.003 4.523 4.527 -0.002 0.000 0.296 138 F C 2.670 178.393 175.800 -0.129 0.000 1.111 138 F CA 2.658 60.657 58.000 -0.002 0.000 1.224 138 F CB -0.435 38.570 39.000 0.008 0.000 0.991 138 F HN 0.339 nan 8.300 nan 0.000 0.471 139 Q N 0.164 119.698 119.800 -0.442 0.000 2.061 139 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 139 Q C 1.841 177.346 176.000 -0.826 0.000 0.984 139 Q CA 2.239 57.394 55.803 -1.080 0.000 0.846 139 Q CB -0.335 27.770 28.738 -1.056 0.000 0.902 139 Q HN 0.435 nan 8.270 nan 0.000 0.421 140 D N -0.175 119.969 120.400 -0.427 0.000 2.117 140 D HA -0.160 4.480 4.640 0.000 0.000 0.197 140 D C 1.620 177.795 176.300 -0.209 0.000 0.987 140 D CA 0.958 54.797 54.000 -0.267 0.000 0.829 140 D CB -0.424 40.298 40.800 -0.130 0.000 0.961 140 D HN 0.293 nan 8.370 nan 0.000 0.460 141 F N 1.942 121.742 119.950 -0.251 0.000 2.102 141 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 141 F C 2.248 177.940 175.800 -0.181 0.000 1.105 141 F CA 1.729 59.631 58.000 -0.164 0.000 1.239 141 F CB -0.285 38.644 39.000 -0.118 0.000 0.991 141 F HN -0.065 nan 8.300 nan 0.000 0.474 142 A N -0.002 122.517 122.820 -0.502 0.000 1.902 142 A HA -0.178 4.142 4.320 0.000 0.000 0.217 142 A C 2.132 179.560 177.584 -0.260 0.000 1.181 142 A CA 1.813 53.573 52.037 -0.462 0.000 0.623 142 A CB -0.870 17.640 19.000 -0.818 0.000 0.818 142 A HN 0.578 nan 8.150 nan 0.000 0.443 143 E N -1.051 118.923 120.200 -0.376 0.000 2.072 143 E HA -0.240 4.110 4.350 0.000 0.000 0.191 143 E C 2.250 178.771 176.600 -0.132 0.000 0.985 143 E CA 1.341 57.612 56.400 -0.215 0.000 0.801 143 E CB -0.133 29.426 29.700 -0.236 0.000 0.750 143 E HN 0.665 nan 8.360 nan 0.000 0.452 144 Q N 0.265 119.984 119.800 -0.135 0.000 2.124 144 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 144 Q C 1.825 177.752 176.000 -0.122 0.000 0.977 144 Q CA 1.424 57.199 55.803 -0.046 0.000 0.850 144 Q CB -0.431 28.251 28.738 -0.093 0.000 0.901 144 Q HN 0.392 nan 8.270 nan 0.000 0.429 145 Y N -0.436 119.617 120.300 -0.412 0.000 2.181 145 Y HA -0.273 4.276 4.550 -0.001 0.000 0.288 145 Y C 1.931 177.695 175.900 -0.227 0.000 1.146 145 Y CA 1.888 59.773 58.100 -0.359 0.000 1.164 145 Y CB -0.734 37.443 38.460 -0.471 0.000 0.982 145 Y HN 0.305 nan 8.280 nan 0.000 0.515 146 Y N -0.749 119.276 120.300 -0.457 0.000 2.114 146 Y HA -0.344 4.206 4.550 -0.001 0.000 0.282 146 Y C 1.897 177.356 175.900 -0.735 0.000 1.165 146 Y CA 2.283 59.978 58.100 -0.675 0.000 1.148 146 Y CB -0.882 37.204 38.460 -0.623 0.000 0.972 146 Y HN 0.231 nan 8.280 nan 0.000 0.504 147 W N 0.155 121.441 121.300 -0.023 0.000 2.436 147 W HA -0.128 4.531 4.660 -0.002 0.000 0.284 147 W C 2.077 178.523 176.519 -0.122 0.000 1.225 147 W CA 0.534 57.842 57.345 -0.063 0.000 1.271 147 W CB -0.229 29.187 29.460 -0.074 0.000 1.114 147 W HN 0.028 nan 8.180 nan 0.000 0.559 148 D N -0.039 120.327 120.400 -0.057 0.000 2.097 148 D HA -0.173 4.467 4.640 0.000 0.000 0.197 148 D C 2.254 178.400 176.300 -0.257 0.000 0.984 148 D CA 1.273 55.216 54.000 -0.096 0.000 0.826 148 D CB -0.875 39.869 40.800 -0.093 0.000 0.973 148 D HN 0.014 nan 8.370 nan 0.000 0.460 149 V N 0.224 119.723 119.914 -0.692 0.000 2.667 149 V HA -0.150 3.970 4.120 0.000 0.000 0.252 149 V C 1.944 177.599 176.094 -0.731 0.000 1.065 149 V CA 0.926 62.688 62.300 -0.897 0.000 1.083 149 V CB -0.420 30.556 31.823 -1.413 0.000 0.692 149 V HN 0.053 nan 8.190 nan 0.000 0.468 150 F N 1.797 121.315 119.950 -0.721 0.000 2.095 150 F HA -0.021 4.505 4.527 -0.001 0.000 0.298 150 F C 2.129 178.004 175.800 0.124 0.000 1.104 150 F CA 2.053 59.981 58.000 -0.120 0.000 1.232 150 F CB -0.890 38.122 39.000 0.020 0.000 0.987 150 F HN 0.201 nan 8.300 nan 0.000 0.475 151 G N 0.472 109.465 108.800 0.321 0.000 2.418 151 G HA2 -0.287 3.674 3.960 0.000 0.000 0.217 151 G HA3 -0.287 3.674 3.960 0.000 0.000 0.217 151 G C 1.575 176.601 174.900 0.211 0.000 1.158 151 G CA 0.961 46.247 45.100 0.310 0.000 0.771 151 G HN 0.446 nan 8.290 nan 0.000 0.545 152 L N 1.163 122.468 121.223 0.137 0.000 2.046 152 L HA 0.022 4.363 4.340 0.000 0.000 0.208 152 L C 2.809 179.644 176.870 -0.059 0.000 1.077 152 L CA 2.451 57.359 54.840 0.113 0.000 0.747 152 L CB -0.701 41.340 42.059 -0.030 0.000 0.896 152 L HN 0.156 nan 8.230 nan 0.000 0.432 153 S N -0.779 114.866 115.700 -0.091 0.000 2.382 153 S HA -0.147 4.323 4.470 0.000 0.000 0.228 153 S C 1.985 176.490 174.600 -0.158 0.000 1.027 153 S CA 1.332 59.456 58.200 -0.126 0.000 0.991 153 S CB -0.345 62.816 63.200 -0.067 0.000 0.823 153 S HN 0.574 nan 8.310 nan 0.000 0.469 154 S N 1.715 117.379 115.700 -0.061 0.000 2.368 154 S HA -0.051 4.419 4.470 0.000 0.000 0.225 154 S C 2.301 176.867 174.600 -0.056 0.000 1.030 154 S CA 0.997 59.196 58.200 -0.001 0.000 0.999 154 S CB -0.520 62.721 63.200 0.068 0.000 0.844 154 S HN 0.615 nan 8.310 nan 0.000 0.459 155 A N 1.518 124.228 122.820 -0.183 0.000 1.902 155 A HA -0.041 4.279 4.320 0.000 0.000 0.217 155 A C 2.120 179.600 177.584 -0.174 0.000 1.181 155 A CA 1.237 53.064 52.037 -0.350 0.000 0.623 155 A CB -0.799 17.587 19.000 -1.025 0.000 0.818 155 A HN 0.455 nan 8.150 nan 0.000 0.443 156 L N -0.662 120.506 121.223 -0.092 0.000 2.046 156 L HA -0.191 4.149 4.340 0.000 0.000 0.208 156 L C 2.534 179.521 176.870 0.194 0.000 1.077 156 L CA 1.084 55.964 54.840 0.067 0.000 0.747 156 L CB -0.556 41.579 42.059 0.127 0.000 0.896 156 L HN 0.376 nan 8.230 nan 0.000 0.432 157 L N -0.396 120.897 121.223 0.117 0.000 2.131 157 L HA -0.218 4.122 4.340 0.000 0.000 0.210 157 L C 2.592 179.655 176.870 0.322 0.000 1.092 157 L CA 1.281 56.247 54.840 0.210 0.000 0.759 157 L CB -0.428 41.668 42.059 0.062 0.000 0.903 157 L HN 0.257 nan 8.230 nan 0.000 0.435 158 K N -0.095 120.410 120.400 0.175 0.000 2.097 158 K HA -0.102 4.218 4.320 0.000 0.000 0.206 158 K C 2.159 178.845 176.600 0.144 0.000 1.049 158 K CA 1.248 57.624 56.287 0.149 0.000 0.933 158 K CB -0.429 32.105 32.500 0.055 0.000 0.717 158 K HN 0.376 nan 8.250 nan 0.000 0.442 159 G N 0.289 109.145 108.800 0.094 0.000 2.418 159 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 159 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 159 G C 1.194 176.141 174.900 0.079 0.000 1.158 159 G CA 0.696 45.808 45.100 0.020 0.000 0.771 159 G HN 0.205 nan 8.290 nan 0.000 0.545 160 Y N 1.305 121.721 120.300 0.193 0.000 2.181 160 Y HA 0.024 4.574 4.550 -0.000 0.000 0.288 160 Y C 3.155 179.336 175.900 0.469 0.000 1.146 160 Y CA 0.988 59.281 58.100 0.322 0.000 1.164 160 Y CB -0.321 38.286 38.460 0.246 0.000 0.982 160 Y HN 0.266 nan 8.280 nan 0.000 0.515 161 A N 0.060 123.262 122.820 0.637 0.000 1.877 161 A HA -0.173 4.147 4.320 0.000 0.000 0.216 161 A C 2.245 179.906 177.584 0.129 0.000 1.186 161 A CA 1.696 53.931 52.037 0.330 0.000 0.620 161 A CB -1.131 18.014 19.000 0.241 0.000 0.822 161 A HN 0.464 nan 8.150 nan 0.000 0.443 162 L N -0.765 120.534 121.223 0.126 0.000 2.046 162 L HA -0.215 4.125 4.340 0.000 0.000 0.208 162 L C 3.091 180.005 176.870 0.073 0.000 1.077 162 L CA 1.038 55.912 54.840 0.056 0.000 0.747 162 L CB -0.591 41.493 42.059 0.041 0.000 0.896 162 L HN 0.454 nan 8.230 nan 0.000 0.432 163 A N -0.004 122.898 122.820 0.136 0.000 1.978 163 A HA -0.158 4.162 4.320 0.000 0.000 0.220 163 A C 2.074 179.799 177.584 0.234 0.000 1.170 163 A CA 1.446 53.595 52.037 0.186 0.000 0.636 163 A CB -0.615 18.528 19.000 0.238 0.000 0.810 163 A HN 0.425 nan 8.150 nan 0.000 0.448 164 L N -1.144 120.204 121.223 0.209 0.000 2.612 164 L HA 0.236 4.576 4.340 0.000 0.000 0.230 164 L C 1.506 178.350 176.870 -0.044 0.000 1.140 164 L CA 0.468 55.380 54.840 0.120 0.000 0.896 164 L CB -0.103 42.078 42.059 0.203 0.000 1.065 164 L HN 0.570 nan 8.230 nan 0.000 0.447 165 G N -0.351 108.412 108.800 -0.062 0.000 2.136 165 G HA2 -0.216 3.744 3.960 0.000 0.000 0.242 165 G HA3 -0.216 3.744 3.960 0.000 0.000 0.242 165 G C 0.240 175.003 174.900 -0.227 0.000 0.989 165 G CA -0.060 44.965 45.100 -0.125 0.000 0.682 165 G HN 0.172 nan 8.290 nan 0.000 0.522 166 K N 0.427 120.654 120.400 -0.289 0.000 2.245 166 K HA 0.573 4.894 4.320 0.000 0.000 0.234 166 K C 0.683 177.184 176.600 -0.165 0.000 1.021 166 K CA -0.529 55.530 56.287 -0.381 0.000 0.898 166 K CB 0.933 32.941 32.500 -0.820 0.000 1.163 166 K HN 0.552 nan 8.250 nan 0.000 0.459 167 E N -0.094 120.049 120.200 -0.095 0.000 2.390 167 E HA -0.020 4.330 4.350 0.000 0.000 0.261 167 E C 0.705 177.325 176.600 0.034 0.000 1.076 167 E CA 0.068 56.459 56.400 -0.014 0.000 0.905 167 E CB 0.408 30.113 29.700 0.009 0.000 0.984 167 E HN 0.588 nan 8.360 nan 0.000 0.427 168 E N 2.086 122.313 120.200 0.046 0.000 2.265 168 E HA -0.256 4.094 4.350 0.000 0.000 0.196 168 E C 0.447 177.116 176.600 0.115 0.000 0.996 168 E CA 1.432 57.881 56.400 0.081 0.000 0.832 168 E CB -0.362 29.374 29.700 0.061 0.000 0.756 168 E HN 0.643 nan 8.360 nan 0.000 0.491 169 N N -0.420 118.338 118.700 0.097 0.000 2.322 169 N HA 0.075 4.816 4.740 0.000 0.000 0.194 169 N C 0.625 176.196 175.510 0.103 0.000 1.126 169 N CA -0.198 52.911 53.050 0.098 0.000 0.845 169 N CB -0.062 38.456 38.487 0.052 0.000 0.976 169 N HN 0.119 nan 8.380 nan 0.000 0.475 170 F N 0.574 120.477 119.950 -0.079 0.000 2.120 170 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 170 F C 1.044 176.765 175.800 -0.132 0.000 1.095 170 F CA 1.746 59.625 58.000 -0.202 0.000 1.249 170 F CB 0.017 38.752 39.000 -0.442 0.000 0.995 170 F HN 0.003 nan 8.300 nan 0.000 0.480 171 F N -0.505 119.612 119.950 0.278 0.000 2.383 171 F HA 0.274 4.801 4.527 0.000 0.000 0.287 171 F C 2.434 178.338 175.800 0.173 0.000 1.069 171 F CA 0.679 58.800 58.000 0.202 0.000 1.402 171 F CB -1.481 37.632 39.000 0.187 0.000 1.116 171 F HN -0.043 nan 8.300 nan 0.000 0.549 172 A N 1.340 124.355 122.820 0.325 0.000 2.024 172 A HA -0.205 4.115 4.320 0.000 0.000 0.220 172 A C 2.299 180.002 177.584 0.200 0.000 1.164 172 A CA 1.691 53.885 52.037 0.261 0.000 0.643 172 A CB -0.893 18.229 19.000 0.204 0.000 0.806 172 A HN 0.470 nan 8.150 nan 0.000 0.451 173 R N -1.220 119.318 120.500 0.064 0.000 2.241 173 R HA -0.118 4.222 4.340 0.000 0.000 0.224 173 R C 0.872 177.069 176.300 -0.170 0.000 1.101 173 R CA 1.609 57.654 56.100 -0.092 0.000 0.995 173 R CB -0.630 29.533 30.300 -0.228 0.000 0.870 173 R HN 0.657 nan 8.270 nan 0.000 0.463 174 H N -0.829 118.318 119.070 0.127 0.000 2.551 174 H HA 0.105 4.661 4.556 0.000 0.000 0.271 174 H C -0.631 174.828 175.328 0.219 0.000 0.984 174 H CA -0.102 56.026 56.048 0.133 0.000 1.164 174 H CB 0.302 30.116 29.762 0.088 0.000 1.437 174 H HN 0.088 nan 8.280 nan 0.000 0.550 175 F N 2.664 122.705 119.950 0.151 0.000 2.359 175 F HA 0.343 4.870 4.527 -0.000 0.000 0.370 175 F C -0.583 175.407 175.800 0.317 0.000 1.077 175 F CA -0.953 57.131 58.000 0.140 0.000 1.136 175 F CB 0.247 39.240 39.000 -0.011 0.000 1.387 175 F HN -0.274 nan 8.300 nan 0.000 0.468 176 K N 6.332 126.838 120.400 0.176 0.000 2.316 176 K HA 0.423 4.743 4.320 0.000 0.000 0.251 176 K C -2.179 174.494 176.600 0.122 0.000 0.934 176 K CA -1.886 54.520 56.287 0.198 0.000 0.802 176 K CB 2.004 34.594 32.500 0.149 0.000 1.171 176 K HN 0.104 nan 8.250 nan 0.000 0.426 177 P HA -0.163 nan 4.420 nan 0.000 0.218 177 P C 0.104 177.424 177.300 0.032 0.000 1.148 177 P CA 1.230 64.201 63.100 -0.215 0.000 0.822 177 P CB 0.277 31.637 31.700 -0.565 0.000 0.784 178 D N -0.948 119.495 120.400 0.072 0.000 2.312 178 D HA -0.094 4.546 4.640 0.000 0.000 0.211 178 D C 0.760 177.296 176.300 0.394 0.000 0.964 178 D CA 1.245 55.361 54.000 0.193 0.000 0.877 178 D CB -0.226 40.653 40.800 0.131 0.000 0.924 178 D HN 0.386 nan 8.370 nan 0.000 0.515 179 D N -2.308 118.300 120.400 0.346 0.000 2.497 179 D HA -0.019 4.621 4.640 0.000 0.000 0.256 179 D C 0.377 176.941 176.300 0.441 0.000 1.273 179 D CA -0.254 54.051 54.000 0.509 0.000 0.812 179 D CB -0.600 40.469 40.800 0.448 0.000 1.190 179 D HN -0.204 nan 8.370 nan 0.000 0.524 180 T N 0.708 115.426 114.554 0.273 0.000 2.934 180 T HA 0.094 4.444 4.350 0.000 0.000 0.306 180 T C 0.981 175.823 174.700 0.237 0.000 1.042 180 T CA -0.014 62.235 62.100 0.249 0.000 1.145 180 T CB 0.344 69.351 68.868 0.231 0.000 0.982 180 T HN 0.191 nan 8.240 nan 0.000 0.544 181 L N 3.812 125.170 121.223 0.224 0.000 2.629 181 L HA 0.326 4.666 4.340 0.000 0.000 0.230 181 L C 1.575 178.514 176.870 0.115 0.000 1.151 181 L CA -0.483 54.474 54.840 0.196 0.000 0.924 181 L CB -0.669 41.490 42.059 0.166 0.000 1.137 181 L HN 0.721 nan 8.230 nan 0.000 0.457 182 A N 0.373 123.247 122.820 0.090 0.000 2.483 182 A HA 0.376 4.696 4.320 0.000 0.000 0.238 182 A C 0.522 178.091 177.584 -0.026 0.000 1.070 182 A CA 0.195 52.166 52.037 -0.110 0.000 0.770 182 A CB 0.198 19.009 19.000 -0.314 0.000 1.008 182 A HN 0.344 nan 8.150 nan 0.000 0.497 183 S N 0.250 115.865 115.700 -0.142 0.000 2.570 183 S HA 0.704 5.174 4.470 0.000 0.000 0.286 183 S C -0.809 173.758 174.600 -0.056 0.000 1.099 183 S CA -0.736 57.460 58.200 -0.006 0.000 0.913 183 S CB 1.508 64.738 63.200 0.051 0.000 1.085 183 S HN 0.823 nan 8.310 nan 0.000 0.480 184 V N 1.814 121.632 119.914 -0.160 0.000 2.483 184 V HA 0.621 4.741 4.120 0.000 0.000 0.295 184 V C -0.673 175.303 176.094 -0.196 0.000 1.035 184 V CA -0.605 61.576 62.300 -0.198 0.000 0.896 184 V CB 1.585 33.106 31.823 -0.504 0.000 0.986 184 V HN 0.840 nan 8.190 nan 0.000 0.447 185 V N 5.953 125.843 119.914 -0.040 0.000 2.444 185 V HA 0.442 4.562 4.120 0.000 0.000 0.294 185 V C -0.305 175.854 176.094 0.109 0.000 1.022 185 V CA -0.528 61.767 62.300 -0.009 0.000 0.850 185 V CB 1.746 33.556 31.823 -0.022 0.000 0.992 185 V HN 0.650 nan 8.190 nan 0.000 0.426 186 L N 6.282 127.640 121.223 0.226 0.000 2.315 186 L HA 0.528 4.868 4.340 0.000 0.000 0.278 186 L C -0.423 176.676 176.870 0.382 0.000 1.088 186 L CA -0.029 55.021 54.840 0.350 0.000 0.899 186 L CB 0.289 42.611 42.059 0.439 0.000 1.277 186 L HN 0.500 nan 8.230 nan 0.000 0.431 187 I N 3.153 123.864 120.570 0.236 0.000 2.353 187 I HA 0.348 4.518 4.170 0.000 0.000 0.293 187 I C 0.390 176.512 176.117 0.008 0.000 0.992 187 I CA -0.362 60.959 61.300 0.036 0.000 1.268 187 I CB 1.379 39.343 38.000 -0.059 0.000 1.387 187 I HN 0.552 nan 8.210 nan 0.000 0.478 188 R N 6.030 126.333 120.500 -0.328 0.000 2.265 188 R HA 0.362 4.702 4.340 0.000 0.000 0.328 188 R C -1.769 174.363 176.300 -0.279 0.000 0.969 188 R CA -0.527 55.335 56.100 -0.396 0.000 0.832 188 R CB 0.776 30.603 30.300 -0.788 0.000 1.139 188 R HN 0.465 nan 8.270 nan 0.000 0.457 189 Y N 6.357 126.641 120.300 -0.027 0.000 2.342 189 Y HA 0.343 4.893 4.550 -0.000 0.000 0.338 189 Y C -1.847 174.088 175.900 0.059 0.000 0.965 189 Y CA -2.104 56.020 58.100 0.040 0.000 1.159 189 Y CB 1.597 40.096 38.460 0.066 0.000 1.157 189 Y HN 0.515 nan 8.280 nan 0.000 0.486 190 P HA 0.085 nan 4.420 nan 0.000 0.281 190 P C -1.334 176.116 177.300 0.250 0.000 1.264 190 P CA -0.512 62.681 63.100 0.154 0.000 0.824 190 P CB 1.471 33.193 31.700 0.036 0.000 1.092 191 Y N 2.082 122.450 120.300 0.113 0.000 2.316 191 Y HA 0.481 5.032 4.550 0.001 0.000 0.331 191 Y C -0.941 175.023 175.900 0.106 0.000 1.083 191 Y CA 0.005 58.187 58.100 0.136 0.000 1.206 191 Y CB 0.276 38.783 38.460 0.078 0.000 1.195 191 Y HN 0.158 nan 8.280 nan 0.000 0.497 192 L N 6.073 126.983 121.223 -0.523 0.000 2.431 192 L HA 0.362 4.702 4.340 0.000 0.000 0.266 192 L C -1.342 175.219 176.870 -0.516 0.000 0.978 192 L CA -0.850 53.717 54.840 -0.456 0.000 0.822 192 L CB 2.106 43.903 42.059 -0.437 0.000 1.310 192 L HN 0.546 nan 8.230 nan 0.000 0.409 193 D N 3.414 123.610 120.400 -0.339 0.000 2.468 193 D HA 0.390 5.030 4.640 0.000 0.000 0.272 193 D C -2.404 173.872 176.300 -0.039 0.000 1.221 193 D CA -0.760 53.150 54.000 -0.150 0.000 0.860 193 D CB 1.004 41.772 40.800 -0.054 0.000 1.190 193 D HN 0.273 nan 8.370 nan 0.000 0.509 194 P HA 0.359 nan 4.420 nan 0.000 0.296 194 P C -1.301 176.010 177.300 0.018 0.000 1.310 194 P CA -0.683 62.425 63.100 0.014 0.000 0.900 194 P CB 1.242 32.956 31.700 0.022 0.000 1.111 195 Y N 3.640 123.931 120.300 -0.014 0.000 2.365 195 Y HA 0.252 4.802 4.550 -0.000 0.000 0.340 195 Y C -1.739 174.143 175.900 -0.031 0.000 1.016 195 Y CA -2.011 56.102 58.100 0.021 0.000 1.196 195 Y CB 0.570 39.146 38.460 0.192 0.000 1.167 195 Y HN 0.251 nan 8.280 nan 0.000 0.509 196 P HA 0.092 nan 4.420 nan 0.000 0.267 196 P C 0.263 177.597 177.300 0.057 0.000 1.209 196 P CA 0.567 63.678 63.100 0.019 0.000 0.763 196 P CB 0.975 32.646 31.700 -0.048 0.000 0.816 197 E N 3.188 123.378 120.200 -0.016 0.000 2.153 197 E HA -0.164 4.186 4.350 0.000 0.000 0.194 197 E C 2.020 178.586 176.600 -0.057 0.000 0.988 197 E CA 1.681 58.033 56.400 -0.080 0.000 0.811 197 E CB -0.964 28.686 29.700 -0.083 0.000 0.746 197 E HN 0.614 nan 8.360 nan 0.000 0.466 198 A N 0.286 123.094 122.820 -0.021 0.000 2.070 198 A HA 0.374 4.694 4.320 0.000 0.000 0.220 198 A C 2.545 180.140 177.584 0.018 0.000 1.159 198 A CA 1.670 53.703 52.037 -0.007 0.000 0.656 198 A CB -0.250 18.749 19.000 -0.001 0.000 0.800 198 A HN 1.002 nan 8.150 nan 0.000 0.453 199 A N -0.876 121.975 122.820 0.051 0.000 2.275 199 A HA 0.492 4.812 4.320 0.000 0.000 0.212 199 A C 0.513 178.183 177.584 0.143 0.000 1.201 199 A CA -0.056 52.058 52.037 0.128 0.000 0.843 199 A CB -0.238 18.866 19.000 0.174 0.000 0.873 199 A HN 0.394 nan 8.150 nan 0.000 0.492 200 I N 0.557 121.117 120.570 -0.017 0.000 2.389 200 I HA 0.263 4.433 4.170 0.000 0.000 0.288 200 I C -0.173 175.886 176.117 -0.097 0.000 0.999 200 I CA -0.457 60.742 61.300 -0.167 0.000 1.129 200 I CB 1.803 39.478 38.000 -0.542 0.000 1.288 200 I HN 0.036 nan 8.210 nan 0.000 0.444 201 K N 3.619 123.998 120.400 -0.036 0.000 2.106 201 K HA 0.651 4.971 4.320 0.000 0.000 0.246 201 K C -0.596 175.983 176.600 -0.036 0.000 0.987 201 K CA -0.652 55.620 56.287 -0.025 0.000 0.904 201 K CB 1.708 34.207 32.500 -0.000 0.000 1.071 201 K HN 0.451 nan 8.250 nan 0.000 0.453 202 T N 1.020 115.556 114.554 -0.030 0.000 2.840 202 T HA 0.399 4.749 4.350 0.000 0.000 0.287 202 T C -0.496 174.196 174.700 -0.013 0.000 0.991 202 T CA -0.731 61.352 62.100 -0.028 0.000 0.964 202 T CB 1.575 70.421 68.868 -0.037 0.000 0.954 202 T HN 0.675 nan 8.240 nan 0.000 0.438 203 A N 2.143 124.953 122.820 -0.017 0.000 2.327 203 A HA 0.715 5.035 4.320 0.000 0.000 0.255 203 A C 1.767 179.346 177.584 -0.008 0.000 1.099 203 A CA 0.054 52.082 52.037 -0.015 0.000 0.801 203 A CB -0.228 18.728 19.000 -0.073 0.000 1.062 203 A HN 1.038 nan 8.150 nan 0.000 0.496 204 A N 0.092 122.915 122.820 0.005 0.000 2.019 204 A HA -0.120 4.200 4.320 0.000 0.000 0.219 204 A C 1.355 178.939 177.584 -0.001 0.000 1.164 204 A CA 2.041 54.082 52.037 0.007 0.000 0.644 204 A CB -0.626 18.384 19.000 0.016 0.000 0.805 204 A HN 0.896 nan 8.150 nan 0.000 0.449 205 D N -2.488 117.906 120.400 -0.011 0.000 2.340 205 D HA 0.286 4.926 4.640 0.000 0.000 0.220 205 D C 1.148 177.443 176.300 -0.009 0.000 1.039 205 D CA 0.938 54.935 54.000 -0.005 0.000 0.866 205 D CB -0.443 40.359 40.800 0.004 0.000 0.913 205 D HN 0.727 nan 8.370 nan 0.000 0.523 206 G N -0.542 108.250 108.800 -0.013 0.000 2.195 206 G HA2 -0.263 3.697 3.960 0.000 0.000 0.246 206 G HA3 -0.263 3.697 3.960 0.000 0.000 0.246 206 G C 0.435 175.329 174.900 -0.011 0.000 0.984 206 G CA 0.221 45.314 45.100 -0.011 0.000 0.633 206 G HN 0.451 nan 8.290 nan 0.000 0.525 207 T N 2.321 116.863 114.554 -0.020 0.000 2.888 207 T HA 0.389 4.739 4.350 0.000 0.000 0.301 207 T C 0.585 175.288 174.700 0.004 0.000 1.001 207 T CA 0.347 62.441 62.100 -0.011 0.000 1.147 207 T CB 0.947 69.785 68.868 -0.049 0.000 0.931 207 T HN 0.368 nan 8.240 nan 0.000 0.541 208 K N 3.358 123.787 120.400 0.048 0.000 2.339 208 K HA 0.436 4.756 4.320 0.000 0.000 0.286 208 K C -0.347 176.331 176.600 0.130 0.000 1.050 208 K CA -0.226 56.101 56.287 0.066 0.000 0.956 208 K CB 0.555 33.118 32.500 0.105 0.000 0.990 208 K HN 0.446 nan 8.250 nan 0.000 0.475 209 L N 1.006 122.288 121.223 0.098 0.000 2.323 209 L HA 0.301 4.641 4.340 0.000 0.000 0.265 209 L C 0.724 177.708 176.870 0.189 0.000 1.012 209 L CA -0.596 54.323 54.840 0.132 0.000 0.820 209 L CB 2.147 44.250 42.059 0.074 0.000 1.334 209 L HN 0.598 nan 8.230 nan 0.000 0.427 210 S N 0.412 116.255 115.700 0.238 0.000 2.497 210 S HA 0.257 4.727 4.470 0.000 0.000 0.218 210 S C -0.440 174.393 174.600 0.389 0.000 1.023 210 S CA 0.237 58.634 58.200 0.328 0.000 0.913 210 S CB 0.338 63.755 63.200 0.361 0.000 0.800 210 S HN 0.416 nan 8.310 nan 0.000 0.505 211 F N 1.876 121.906 119.950 0.135 0.000 2.604 211 F HA 0.406 4.934 4.527 0.001 0.000 0.316 211 F C -0.462 175.391 175.800 0.088 0.000 1.136 211 F CA -0.872 57.188 58.000 0.100 0.000 0.989 211 F CB 1.139 40.207 39.000 0.114 0.000 1.258 211 F HN -0.214 nan 8.300 nan 0.000 0.451 212 E N 4.006 123.963 120.200 -0.405 0.000 2.397 212 E HA 0.019 4.370 4.350 0.000 0.000 0.254 212 E C -0.414 176.131 176.600 -0.092 0.000 1.231 212 E CA -0.245 56.011 56.400 -0.239 0.000 0.954 212 E CB 0.492 29.990 29.700 -0.336 0.000 1.024 212 E HN 0.673 nan 8.360 nan 0.000 0.481 213 W N 2.837 124.129 121.300 -0.013 0.000 2.231 213 W HA 0.088 4.748 4.660 -0.000 0.000 0.341 213 W C -0.110 176.462 176.519 0.090 0.000 1.298 213 W CA 0.067 57.453 57.345 0.069 0.000 1.266 213 W CB -0.291 29.235 29.460 0.111 0.000 1.172 213 W HN 0.495 nan 8.180 nan 0.000 0.568 214 H N -0.570 118.553 119.070 0.089 0.000 2.950 214 H HA 0.410 4.966 4.556 -0.000 0.000 0.307 214 H C -1.705 173.651 175.328 0.046 0.000 1.403 214 H CA -0.932 55.069 56.048 -0.079 0.000 1.145 214 H CB 0.781 30.454 29.762 -0.148 0.000 1.844 214 H HN 0.563 nan 8.280 nan 0.000 0.515 215 E N 0.683 120.937 120.200 0.089 0.000 2.212 215 E HA 0.235 4.585 4.350 0.000 0.000 0.270 215 E C -0.901 175.846 176.600 0.245 0.000 0.956 215 E CA -0.959 55.517 56.400 0.126 0.000 0.825 215 E CB 1.523 31.325 29.700 0.170 0.000 1.167 215 E HN 0.373 nan 8.360 nan 0.000 0.400 216 D N 0.862 121.446 120.400 0.307 0.000 2.341 216 D HA 0.114 4.754 4.640 0.000 0.000 0.245 216 D C -0.608 175.812 176.300 0.199 0.000 1.106 216 D CA -0.214 53.977 54.000 0.318 0.000 0.905 216 D CB 1.312 42.325 40.800 0.355 0.000 1.202 216 D HN -0.001 nan 8.370 nan 0.000 0.426 217 V N 2.330 122.285 119.914 0.069 0.000 2.284 217 V HA 0.420 4.540 4.120 0.000 0.000 0.260 217 V C 0.099 176.244 176.094 0.086 0.000 1.084 217 V CA -0.036 62.261 62.300 -0.005 0.000 0.894 217 V CB -0.552 31.120 31.823 -0.252 0.000 1.119 217 V HN 0.712 nan 8.190 nan 0.000 0.484 218 S N 3.357 119.252 115.700 0.325 0.000 2.645 218 S HA 0.426 4.896 4.470 0.000 0.000 0.268 218 S C -0.272 174.485 174.600 0.262 0.000 1.110 218 S CA -0.572 57.814 58.200 0.311 0.000 0.823 218 S CB 1.648 64.989 63.200 0.234 0.000 1.091 218 S HN 0.279 nan 8.310 nan 0.000 0.466 219 L N 1.179 122.481 121.223 0.132 0.000 2.034 219 L HA 0.557 4.897 4.340 0.000 0.000 0.203 219 L C 0.574 177.320 176.870 -0.207 0.000 1.074 219 L CA 1.750 56.568 54.840 -0.037 0.000 0.748 219 L CB -0.508 41.441 42.059 -0.184 0.000 0.905 219 L HN 0.857 nan 8.230 nan 0.000 0.439 220 I N -4.423 115.990 120.570 -0.262 0.000 3.074 220 I HA 0.511 4.681 4.170 0.000 0.000 0.310 220 I C -0.991 175.035 176.117 -0.152 0.000 1.153 220 I CA -0.600 60.533 61.300 -0.279 0.000 0.993 220 I CB 2.096 39.840 38.000 -0.426 0.000 1.237 220 I HN -0.213 nan 8.210 nan 0.000 0.443 221 T N 3.126 117.609 114.554 -0.120 0.000 2.824 221 T HA 0.575 4.925 4.350 0.000 0.000 0.282 221 T C -0.651 173.975 174.700 -0.124 0.000 0.993 221 T CA -0.465 61.585 62.100 -0.084 0.000 0.967 221 T CB 1.871 70.764 68.868 0.041 0.000 0.960 221 T HN 0.432 nan 8.240 nan 0.000 0.441 222 V N 4.723 124.577 119.914 -0.101 0.000 2.325 222 V HA 0.483 4.603 4.120 0.000 0.000 0.280 222 V C -0.778 175.392 176.094 0.127 0.000 1.016 222 V CA -0.739 61.551 62.300 -0.017 0.000 0.818 222 V CB 1.041 32.838 31.823 -0.043 0.000 1.019 222 V HN 0.668 nan 8.190 nan 0.000 0.434 223 L N 5.589 126.930 121.223 0.197 0.000 2.341 223 L HA 0.642 4.982 4.340 0.000 0.000 0.278 223 L C -1.066 175.937 176.870 0.222 0.000 1.005 223 L CA -0.473 54.482 54.840 0.191 0.000 0.818 223 L CB 1.643 43.732 42.059 0.050 0.000 1.259 223 L HN 0.600 nan 8.230 nan 0.000 0.418 224 Y N 4.345 124.679 120.300 0.055 0.000 2.342 224 Y HA 0.657 5.208 4.550 0.002 0.000 0.334 224 Y C -0.769 175.118 175.900 -0.023 0.000 1.067 224 Y CA -0.138 57.868 58.100 -0.156 0.000 1.128 224 Y CB 1.110 39.410 38.460 -0.265 0.000 1.200 224 Y HN 0.699 nan 8.280 nan 0.000 0.464 225 Q N 3.227 122.480 119.800 -0.912 0.000 2.421 225 Q HA 0.425 4.765 4.340 0.000 0.000 0.280 225 Q C -0.726 174.744 176.000 -0.884 0.000 1.085 225 Q CA -1.215 54.203 55.803 -0.642 0.000 0.807 225 Q CB 2.354 30.946 28.738 -0.243 0.000 1.405 225 Q HN 0.756 nan 8.270 nan 0.000 0.419 226 S N 0.684 116.140 115.700 -0.407 0.000 2.580 226 S HA -0.027 4.443 4.470 0.000 0.000 0.261 226 S C 0.311 174.804 174.600 -0.178 0.000 1.366 226 S CA -0.291 57.793 58.200 -0.194 0.000 0.996 226 S CB 0.076 63.258 63.200 -0.030 0.000 0.902 226 S HN 0.605 nan 8.310 nan 0.000 0.566 227 N N 0.458 119.098 118.700 -0.101 0.000 3.243 227 N HA 0.257 4.997 4.740 0.000 0.000 0.310 227 N C -1.450 174.014 175.510 -0.075 0.000 1.313 227 N CA -0.142 52.854 53.050 -0.089 0.000 1.204 227 N CB -0.184 38.267 38.487 -0.061 0.000 1.483 227 N HN 0.217 nan 8.380 nan 0.000 0.553 228 V N 1.428 121.292 119.914 -0.085 0.000 2.447 228 V HA 0.185 4.305 4.120 0.000 0.000 0.292 228 V C -0.058 175.979 176.094 -0.095 0.000 1.021 228 V CA -0.974 61.275 62.300 -0.086 0.000 0.850 228 V CB 1.473 33.244 31.823 -0.085 0.000 1.005 228 V HN 0.332 nan 8.190 nan 0.000 0.426 229 Q N 3.791 123.539 119.800 -0.086 0.000 2.330 229 Q HA 0.073 4.413 4.340 0.000 0.000 0.279 229 Q C 0.490 176.432 176.000 -0.098 0.000 1.024 229 Q CA 1.206 56.962 55.803 -0.078 0.000 0.900 229 Q CB 0.855 29.556 28.738 -0.062 0.000 1.221 229 Q HN 1.084 nan 8.270 nan 0.000 0.396 230 N N 2.250 120.897 118.700 -0.088 0.000 1.944 230 N HA 0.091 4.831 4.740 0.000 0.000 0.255 230 N C -0.467 175.010 175.510 -0.055 0.000 1.272 230 N CA -0.255 52.735 53.050 -0.099 0.000 0.783 230 N CB -0.069 38.325 38.487 -0.156 0.000 1.379 230 N HN 0.311 nan 8.380 nan 0.000 0.517 231 L N 1.484 122.677 121.223 -0.049 0.000 2.395 231 L HA 0.409 4.749 4.340 0.000 0.000 0.269 231 L C -0.284 176.565 176.870 -0.034 0.000 1.133 231 L CA -0.248 54.576 54.840 -0.026 0.000 0.812 231 L CB 1.287 43.290 42.059 -0.093 0.000 1.125 231 L HN 0.284 nan 8.230 nan 0.000 0.452 232 Q N 1.741 121.567 119.800 0.044 0.000 2.372 232 Q HA 0.573 4.913 4.340 0.000 0.000 0.273 232 Q C -1.388 174.726 176.000 0.189 0.000 1.078 232 Q CA -0.651 55.212 55.803 0.100 0.000 0.806 232 Q CB 3.492 32.332 28.738 0.170 0.000 1.332 232 Q HN 0.406 nan 8.270 nan 0.000 0.435 233 V N 1.409 121.395 119.914 0.121 0.000 2.555 233 V HA 0.324 4.444 4.120 0.000 0.000 0.302 233 V C -0.892 175.194 176.094 -0.014 0.000 1.038 233 V CA -0.482 61.892 62.300 0.123 0.000 0.887 233 V CB 1.868 33.714 31.823 0.037 0.000 0.991 233 V HN 0.831 nan 8.190 nan 0.000 0.434 234 E N 3.944 124.000 120.200 -0.240 0.000 2.259 234 E HA 0.497 4.847 4.350 0.000 0.000 0.281 234 E C -0.122 176.319 176.600 -0.264 0.000 1.037 234 E CA -0.083 55.928 56.400 -0.649 0.000 0.854 234 E CB 1.002 30.173 29.700 -0.882 0.000 1.051 234 E HN 0.970 nan 8.360 nan 0.000 0.409 235 T N 0.291 114.711 114.554 -0.223 0.000 2.724 235 T HA 0.562 4.912 4.350 0.000 0.000 0.274 235 T C 0.982 175.613 174.700 -0.115 0.000 0.984 235 T CA -0.157 61.876 62.100 -0.113 0.000 1.024 235 T CB 1.072 69.907 68.868 -0.055 0.000 1.320 235 T HN 0.320 nan 8.240 nan 0.000 0.555 236 A N 0.013 122.791 122.820 -0.071 0.000 2.015 236 A HA 0.387 4.708 4.320 0.000 0.000 0.219 236 A C 2.233 179.786 177.584 -0.052 0.000 1.163 236 A CA 1.444 53.446 52.037 -0.059 0.000 0.646 236 A CB -1.322 17.655 19.000 -0.038 0.000 0.806 236 A HN 1.284 nan 8.150 nan 0.000 0.448 237 A N -1.298 121.495 122.820 -0.045 0.000 2.302 237 A HA 0.499 4.819 4.320 0.000 0.000 0.219 237 A C 1.267 178.831 177.584 -0.033 0.000 1.243 237 A CA 1.064 53.083 52.037 -0.030 0.000 0.856 237 A CB -1.114 17.876 19.000 -0.016 0.000 0.893 237 A HN 2.024 nan 8.150 nan 0.000 0.491 238 G N -1.536 107.222 108.800 -0.071 0.000 2.582 238 G HA2 -0.115 3.845 3.960 0.000 0.000 0.222 238 G HA3 -0.115 3.845 3.960 0.000 0.000 0.222 238 G C -0.586 174.251 174.900 -0.105 0.000 1.311 238 G CA -0.630 44.428 45.100 -0.070 0.000 0.915 238 G HN 0.309 nan 8.290 nan 0.000 0.528 239 Y N 1.808 122.104 120.300 -0.007 0.000 2.377 239 Y HA 0.492 5.042 4.550 -0.000 0.000 0.330 239 Y C 1.325 177.224 175.900 -0.001 0.000 1.108 239 Y CA 0.582 58.684 58.100 0.002 0.000 1.308 239 Y CB 0.973 39.439 38.460 0.010 0.000 1.216 239 Y HN 0.513 nan 8.280 nan 0.000 0.518 240 Q N 2.169 122.042 119.800 0.121 0.000 2.377 240 Q HA 0.274 4.614 4.340 0.000 0.000 0.271 240 Q C -1.408 174.618 176.000 0.043 0.000 1.077 240 Q CA -1.274 54.566 55.803 0.061 0.000 0.820 240 Q CB 2.015 30.764 28.738 0.019 0.000 1.347 240 Q HN 0.541 nan 8.270 nan 0.000 0.444 241 D N 1.849 122.262 120.400 0.021 0.000 2.351 241 D HA 0.213 4.853 4.640 0.000 0.000 0.251 241 D C -0.436 175.840 176.300 -0.039 0.000 1.137 241 D CA 0.190 54.186 54.000 -0.007 0.000 0.879 241 D CB 0.798 41.595 40.800 -0.005 0.000 1.181 241 D HN 0.339 nan 8.370 nan 0.000 0.448 242 I N 2.152 122.672 120.570 -0.085 0.000 2.312 242 I HA 0.143 4.313 4.170 0.000 0.000 0.291 242 I C 1.227 177.328 176.117 -0.027 0.000 1.031 242 I CA -0.465 60.769 61.300 -0.110 0.000 1.293 242 I CB 0.700 38.527 38.000 -0.289 0.000 1.403 242 I HN 0.342 nan 8.210 nan 0.000 0.484 243 E N 5.207 125.428 120.200 0.034 0.000 2.398 243 E HA 0.536 4.886 4.350 0.000 0.000 0.263 243 E C 0.150 176.799 176.600 0.083 0.000 1.046 243 E CA -0.128 56.295 56.400 0.038 0.000 0.908 243 E CB 0.676 30.396 29.700 0.033 0.000 0.963 243 E HN 0.784 nan 8.360 nan 0.000 0.431 244 A N 1.411 124.233 122.820 0.003 0.000 2.322 244 A HA 0.542 4.862 4.320 0.000 0.000 0.269 244 A C -0.115 177.374 177.584 -0.158 0.000 1.094 244 A CA 0.159 52.183 52.037 -0.022 0.000 0.807 244 A CB 0.691 19.650 19.000 -0.069 0.000 1.047 244 A HN 0.679 nan 8.150 nan 0.000 0.487 245 D N 0.570 120.801 120.400 -0.282 0.000 2.318 245 D HA 0.133 4.773 4.640 0.000 0.000 0.233 245 D C -0.725 175.404 176.300 -0.285 0.000 1.348 245 D CA -0.333 53.398 54.000 -0.449 0.000 0.983 245 D CB 0.853 41.048 40.800 -1.009 0.000 1.416 245 D HN 0.503 nan 8.370 nan 0.000 0.558 246 D N 1.458 121.755 120.400 -0.171 0.000 2.324 246 D HA -0.066 4.574 4.640 0.000 0.000 0.235 246 D C 1.186 177.546 176.300 0.100 0.000 1.095 246 D CA 0.290 54.234 54.000 -0.093 0.000 0.871 246 D CB -0.061 40.709 40.800 -0.050 0.000 0.906 246 D HN 0.309 nan 8.370 nan 0.000 0.522 247 T N -4.593 109.979 114.554 0.030 0.000 2.990 247 T HA 0.364 4.714 4.350 0.000 0.000 0.250 247 T C 1.023 175.864 174.700 0.236 0.000 1.041 247 T CA 0.096 62.266 62.100 0.117 0.000 1.010 247 T CB 0.502 69.401 68.868 0.051 0.000 1.003 247 T HN 0.126 nan 8.240 nan 0.000 0.499 248 G N -0.481 108.399 108.800 0.135 0.000 2.735 248 G HA2 0.611 4.571 3.960 0.000 0.000 0.301 248 G HA3 0.611 4.571 3.960 0.000 0.000 0.301 248 G C -1.849 173.158 174.900 0.178 0.000 1.279 248 G CA -1.072 44.207 45.100 0.298 0.000 1.019 248 G HN 0.267 nan 8.290 nan 0.000 0.497 249 Y N -0.586 119.888 120.300 0.290 0.000 2.331 249 Y HA 0.429 4.978 4.550 -0.001 0.000 0.338 249 Y C 0.128 176.076 175.900 0.081 0.000 0.992 249 Y CA -0.553 57.636 58.100 0.149 0.000 1.121 249 Y CB 2.082 40.532 38.460 -0.016 0.000 1.184 249 Y HN 0.380 nan 8.280 nan 0.000 0.469 250 L N 5.742 126.990 121.223 0.041 0.000 2.313 250 L HA 0.400 4.740 4.340 0.000 0.000 0.282 250 L C -1.061 175.659 176.870 -0.249 0.000 1.092 250 L CA -0.024 54.590 54.840 -0.375 0.000 0.831 250 L CB -0.105 41.718 42.059 -0.392 0.000 1.159 250 L HN 0.366 nan 8.230 nan 0.000 0.442 251 I N 5.781 126.060 120.570 -0.486 0.000 2.474 251 I HA 0.505 4.675 4.170 0.000 0.000 0.294 251 I C -0.411 175.382 176.117 -0.541 0.000 1.005 251 I CA -0.525 60.439 61.300 -0.559 0.000 1.113 251 I CB 1.453 38.834 38.000 -1.031 0.000 1.289 251 I HN 0.789 nan 8.210 nan 0.000 0.436 252 N N 4.011 122.450 118.700 -0.436 0.000 2.708 252 N HA 0.364 5.104 4.740 0.000 0.000 0.257 252 N C -1.409 173.902 175.510 -0.331 0.000 1.373 252 N CA -0.413 52.298 53.050 -0.566 0.000 0.843 252 N CB 1.788 39.563 38.487 -1.186 0.000 1.503 252 N HN 0.430 nan 8.380 nan 0.000 0.504 253 C N 0.055 119.181 119.300 -0.289 0.000 2.459 253 C HA 0.781 5.241 4.460 0.000 0.000 0.374 253 C C 1.405 176.332 174.990 -0.106 0.000 1.241 253 C CA 0.011 58.902 59.018 -0.212 0.000 2.352 253 C CB 0.452 28.106 27.740 -0.144 0.000 2.490 253 C HN 0.775 nan 8.230 nan 0.000 0.583 254 G N 0.552 109.330 108.800 -0.036 0.000 2.552 254 G HA2 0.443 4.403 3.960 0.000 0.000 0.318 254 G HA3 0.443 4.403 3.960 0.000 0.000 0.318 254 G C 0.821 175.784 174.900 0.106 0.000 1.240 254 G CA 0.278 45.433 45.100 0.091 0.000 1.002 254 G HN 0.861 nan 8.290 nan 0.000 0.493 255 S N -1.492 114.327 115.700 0.199 0.000 2.474 255 S HA -0.153 4.317 4.470 0.000 0.000 0.235 255 S C 1.822 176.460 174.600 0.063 0.000 0.997 255 S CA 0.964 59.270 58.200 0.176 0.000 0.949 255 S CB -0.420 62.927 63.200 0.246 0.000 0.766 255 S HN 0.569 nan 8.310 nan 0.000 0.517 256 Y N 1.549 121.703 120.300 -0.242 0.000 2.242 256 Y HA 0.052 4.602 4.550 0.000 0.000 0.291 256 Y C 2.387 178.193 175.900 -0.157 0.000 1.137 256 Y CA 1.550 59.340 58.100 -0.517 0.000 1.181 256 Y CB -0.368 37.632 38.460 -0.766 0.000 0.989 256 Y HN 0.332 nan 8.280 nan 0.000 0.527 257 M N 0.157 119.740 119.600 -0.029 0.000 2.117 257 M HA -0.095 4.385 4.480 0.000 0.000 0.262 257 M C 2.213 178.474 176.300 -0.066 0.000 1.065 257 M CA 2.020 57.279 55.300 -0.068 0.000 1.114 257 M CB -0.674 31.858 32.600 -0.113 0.000 1.361 257 M HN 0.241 nan 8.290 nan 0.000 0.408 258 A N -1.011 121.791 122.820 -0.030 0.000 1.902 258 A HA -0.240 4.080 4.320 0.000 0.000 0.217 258 A C 2.324 179.869 177.584 -0.066 0.000 1.181 258 A CA 2.011 54.038 52.037 -0.017 0.000 0.623 258 A CB -1.398 17.619 19.000 0.029 0.000 0.818 258 A HN 0.773 nan 8.150 nan 0.000 0.443 259 H N -0.018 118.934 119.070 -0.196 0.000 2.321 259 H HA -0.068 4.488 4.556 0.000 0.000 0.300 259 H C 1.937 177.091 175.328 -0.290 0.000 1.087 259 H CA 1.889 57.789 56.048 -0.246 0.000 1.319 259 H CB -0.164 29.391 29.762 -0.345 0.000 1.379 259 H HN 0.416 nan 8.280 nan 0.000 0.501 260 L N 0.539 121.522 121.223 -0.400 0.000 2.131 260 L HA -0.129 4.211 4.340 0.000 0.000 0.210 260 L C 2.404 178.936 176.870 -0.563 0.000 1.092 260 L CA 1.760 56.375 54.840 -0.375 0.000 0.759 260 L CB -0.360 41.644 42.059 -0.091 0.000 0.903 260 L HN 0.433 nan 8.230 nan 0.000 0.435 261 T N -4.801 109.451 114.554 -0.503 0.000 3.105 261 T HA 0.092 4.442 4.350 0.000 0.000 0.253 261 T C 0.826 175.290 174.700 -0.394 0.000 1.047 261 T CA -0.020 61.693 62.100 -0.645 0.000 0.944 261 T CB -0.222 68.405 68.868 -0.403 0.000 1.016 261 T HN 0.290 nan 8.240 nan 0.000 0.544 262 N N 2.177 120.683 118.700 -0.323 0.000 2.740 262 N HA -0.247 4.493 4.740 0.000 0.000 0.248 262 N C 0.118 175.573 175.510 -0.092 0.000 1.062 262 N CA 0.957 53.887 53.050 -0.200 0.000 0.704 262 N CB -2.037 36.337 38.487 -0.189 0.000 0.968 262 N HN 0.558 nan 8.380 nan 0.000 0.547 263 N N -2.550 116.112 118.700 -0.063 0.000 2.800 263 N HA -0.288 4.452 4.740 0.000 0.000 0.250 263 N C 0.500 176.046 175.510 0.060 0.000 1.078 263 N CA 1.214 54.267 53.050 0.004 0.000 0.804 263 N CB -1.621 36.870 38.487 0.007 0.000 1.135 263 N HN 0.644 nan 8.380 nan 0.000 0.565 264 Y N 0.183 120.425 120.300 -0.096 0.000 2.163 264 Y HA -0.021 4.529 4.550 0.000 0.000 0.288 264 Y C 0.137 176.125 175.900 0.147 0.000 1.136 264 Y CA 1.644 59.710 58.100 -0.057 0.000 1.147 264 Y CB 0.024 38.362 38.460 -0.203 0.000 0.987 264 Y HN 0.154 nan 8.280 nan 0.000 0.509 265 Y N 2.780 123.037 120.300 -0.071 0.000 2.593 265 Y HA 0.346 4.897 4.550 0.000 0.000 0.331 265 Y C 0.083 175.941 175.900 -0.071 0.000 0.986 265 Y CA -1.859 56.171 58.100 -0.117 0.000 1.262 265 Y CB -0.059 38.380 38.460 -0.036 0.000 1.098 265 Y HN -0.044 nan 8.280 nan 0.000 0.506 266 K N 1.545 121.989 120.400 0.074 0.000 2.319 266 K HA 0.506 4.826 4.320 0.000 0.000 0.265 266 K C 0.138 176.748 176.600 0.016 0.000 1.000 266 K CA -0.388 55.920 56.287 0.036 0.000 0.943 266 K CB 0.776 33.286 32.500 0.018 0.000 0.950 266 K HN 0.644 nan 8.250 nan 0.000 0.485 267 A N 4.493 127.332 122.820 0.032 0.000 2.343 267 A HA 0.239 4.559 4.320 0.000 0.000 0.305 267 A C -2.113 175.504 177.584 0.056 0.000 1.308 267 A CA -1.506 50.551 52.037 0.034 0.000 0.949 267 A CB -0.373 18.678 19.000 0.086 0.000 1.148 267 A HN 0.401 nan 8.150 nan 0.000 0.545 268 P HA 0.145 nan 4.420 nan 0.000 0.268 268 P C -0.370 177.096 177.300 0.277 0.000 1.205 268 P CA 0.218 63.380 63.100 0.104 0.000 0.771 268 P CB 0.657 32.387 31.700 0.050 0.000 0.858 269 I N 5.053 125.753 120.570 0.217 0.000 2.496 269 I HA 0.162 4.332 4.170 0.000 0.000 0.285 269 I C 1.170 177.487 176.117 0.333 0.000 1.080 269 I CA 0.094 61.529 61.300 0.225 0.000 1.404 269 I CB 0.104 38.193 38.000 0.149 0.000 1.403 269 I HN 0.531 nan 8.210 nan 0.000 0.539 270 H N 6.220 125.390 119.070 0.167 0.000 2.990 270 H HA 0.755 5.311 4.556 0.000 0.000 0.343 270 H C -1.342 174.141 175.328 0.257 0.000 1.270 270 H CA -1.297 54.892 56.048 0.235 0.000 1.118 270 H CB 1.619 31.523 29.762 0.238 0.000 1.861 270 H HN 0.661 nan 8.280 nan 0.000 0.544 271 R N 0.121 120.835 120.500 0.356 0.000 2.781 271 R HA 0.649 4.989 4.340 0.000 0.000 0.269 271 R C -1.908 174.563 176.300 0.285 0.000 1.025 271 R CA -1.073 55.220 56.100 0.323 0.000 0.914 271 R CB 1.716 32.129 30.300 0.187 0.000 1.236 271 R HN 0.259 nan 8.270 nan 0.000 0.465 272 V N 2.102 122.184 119.914 0.279 0.000 2.357 272 V HA 0.321 4.441 4.120 0.000 0.000 0.284 272 V C 0.026 176.178 176.094 0.097 0.000 1.018 272 V CA -0.862 61.541 62.300 0.173 0.000 0.841 272 V CB 1.320 33.259 31.823 0.193 0.000 0.991 272 V HN 0.613 nan 8.190 nan 0.000 0.437 273 K N 2.966 123.384 120.400 0.030 0.000 2.319 273 K HA 0.113 4.433 4.320 0.000 0.000 0.265 273 K C -0.338 176.275 176.600 0.022 0.000 1.000 273 K CA -0.373 55.931 56.287 0.028 0.000 0.943 273 K CB 1.053 33.543 32.500 -0.017 0.000 0.950 273 K HN 0.706 nan 8.250 nan 0.000 0.485 274 W N 3.366 124.609 121.300 -0.095 0.000 2.304 274 W HA 0.279 4.939 4.660 0.001 0.000 0.313 274 W C -1.210 175.206 176.519 -0.171 0.000 1.323 274 W CA -0.273 56.984 57.345 -0.146 0.000 1.223 274 W CB 0.490 29.846 29.460 -0.173 0.000 1.237 274 W HN 0.096 nan 8.180 nan 0.000 0.535 275 V N 7.093 126.426 119.914 -0.968 0.000 2.686 275 V HA 0.125 4.245 4.120 0.000 0.000 0.306 275 V C -0.390 175.091 176.094 -1.021 0.000 1.065 275 V CA -1.179 60.535 62.300 -0.978 0.000 0.894 275 V CB 1.696 33.242 31.823 -0.463 0.000 1.004 275 V HN 0.523 nan 8.190 nan 0.000 0.424 276 N N 3.499 121.590 118.700 -1.015 0.000 2.807 276 N HA 0.610 5.350 4.740 0.000 0.000 0.259 276 N C -0.460 175.074 175.510 0.040 0.000 1.149 276 N CA 0.242 53.070 53.050 -0.371 0.000 1.042 276 N CB 0.695 39.056 38.487 -0.211 0.000 1.367 276 N HN 0.990 nan 8.380 nan 0.000 0.516 277 A N 1.732 124.603 122.820 0.086 0.000 2.547 277 A HA 0.387 4.707 4.320 0.000 0.000 0.297 277 A C -0.860 176.824 177.584 0.166 0.000 1.056 277 A CA -0.780 51.333 52.037 0.127 0.000 0.688 277 A CB 1.004 19.994 19.000 -0.018 0.000 1.282 277 A HN 0.403 nan 8.150 nan 0.000 0.400 278 E N 1.544 121.844 120.200 0.167 0.000 2.166 278 E HA 0.455 4.805 4.350 0.000 0.000 0.279 278 E C 0.243 176.908 176.600 0.109 0.000 1.095 278 E CA 0.325 56.815 56.400 0.150 0.000 0.888 278 E CB 0.066 29.837 29.700 0.119 0.000 1.041 278 E HN 0.620 nan 8.360 nan 0.000 0.414 279 R N 2.368 122.951 120.500 0.138 0.000 2.766 279 R HA 0.486 4.826 4.340 0.000 0.000 0.270 279 R C -0.917 175.494 176.300 0.185 0.000 1.035 279 R CA -1.054 55.122 56.100 0.125 0.000 0.911 279 R CB 1.048 31.387 30.300 0.065 0.000 1.243 279 R HN 0.367 nan 8.270 nan 0.000 0.460 280 Q N 0.424 120.333 119.800 0.182 0.000 2.365 280 Q HA 0.456 4.796 4.340 0.000 0.000 0.269 280 Q C -1.299 174.823 176.000 0.204 0.000 1.061 280 Q CA -0.984 54.964 55.803 0.242 0.000 0.816 280 Q CB 2.572 31.493 28.738 0.305 0.000 1.325 280 Q HN 0.566 nan 8.270 nan 0.000 0.446 281 S N 2.873 118.720 115.700 0.246 0.000 2.789 281 S HA 0.470 4.941 4.470 0.000 0.000 0.286 281 S C -1.178 173.539 174.600 0.194 0.000 1.153 281 S CA -0.549 57.768 58.200 0.194 0.000 1.084 281 S CB 0.199 63.554 63.200 0.259 0.000 1.036 281 S HN 0.543 nan 8.310 nan 0.000 0.484 282 L N 6.743 128.091 121.223 0.208 0.000 2.506 282 L HA 0.455 4.795 4.340 0.000 0.000 0.247 282 L C -2.320 174.646 176.870 0.160 0.000 1.141 282 L CA -1.770 53.199 54.840 0.216 0.000 0.973 282 L CB 0.996 43.228 42.059 0.288 0.000 1.319 282 L HN 0.410 nan 8.230 nan 0.000 0.455 283 P HA 0.139 nan 4.420 nan 0.000 0.277 283 P C -1.077 176.080 177.300 -0.238 0.000 1.240 283 P CA -0.261 62.703 63.100 -0.228 0.000 0.798 283 P CB 1.372 32.684 31.700 -0.647 0.000 0.979 284 F N 2.943 122.633 119.950 -0.433 0.000 2.403 284 F HA 0.458 4.986 4.527 0.002 0.000 0.355 284 F C -1.152 174.358 175.800 -0.484 0.000 1.119 284 F CA -1.356 56.405 58.000 -0.397 0.000 1.007 284 F CB 0.444 39.268 39.000 -0.294 0.000 1.194 284 F HN 0.041 nan 8.300 nan 0.000 0.443 285 F N 6.048 125.728 119.950 -0.450 0.000 2.390 285 F HA 0.344 4.872 4.527 0.001 0.000 0.361 285 F C 0.047 175.456 175.800 -0.652 0.000 1.124 285 F CA -0.839 56.928 58.000 -0.388 0.000 1.149 285 F CB 0.835 39.713 39.000 -0.202 0.000 1.160 285 F HN 0.057 nan 8.300 nan 0.000 0.501 286 V N 5.256 124.931 119.914 -0.399 0.000 2.370 286 V HA 0.128 4.248 4.120 0.000 0.000 0.257 286 V C -0.065 175.832 176.094 -0.329 0.000 1.064 286 V CA -0.296 61.698 62.300 -0.510 0.000 0.975 286 V CB -0.564 30.912 31.823 -0.579 0.000 1.067 286 V HN 0.601 nan 8.190 nan 0.000 0.485 287 N N 4.586 123.134 118.700 -0.253 0.000 2.370 287 N HA 0.621 5.361 4.740 0.000 0.000 0.303 287 N C -0.178 175.073 175.510 -0.433 0.000 1.103 287 N CA -0.612 52.219 53.050 -0.365 0.000 0.848 287 N CB 2.468 40.951 38.487 -0.007 0.000 1.235 287 N HN 0.351 nan 8.380 nan 0.000 0.496 288 L N -0.104 120.459 121.223 -1.099 0.000 2.855 288 L HA 0.528 4.868 4.340 0.000 0.000 0.204 288 L C 1.589 178.387 176.870 -0.121 0.000 1.206 288 L CA -0.851 53.720 54.840 -0.447 0.000 0.942 288 L CB -0.054 41.675 42.059 -0.551 0.000 1.832 288 L HN 0.447 nan 8.230 nan 0.000 0.522 289 G N -2.070 106.782 108.800 0.087 0.000 2.562 289 G HA2 0.105 4.065 3.960 0.000 0.000 0.275 289 G HA3 0.105 4.065 3.960 0.000 0.000 0.275 289 G C -0.002 175.070 174.900 0.287 0.000 1.196 289 G CA -0.183 45.065 45.100 0.246 0.000 0.908 289 G HN 0.555 nan 8.290 nan 0.000 0.524 290 Y N -0.336 120.121 120.300 0.261 0.000 2.207 290 Y HA -0.127 4.423 4.550 -0.000 0.000 0.287 290 Y C 1.912 177.936 175.900 0.206 0.000 1.156 290 Y CA 2.249 60.502 58.100 0.255 0.000 1.182 290 Y CB 0.455 39.125 38.460 0.349 0.000 0.979 290 Y HN 0.401 nan 8.280 nan 0.000 0.521 291 D N -0.749 119.823 120.400 0.287 0.000 2.340 291 D HA 0.079 4.719 4.640 0.000 0.000 0.217 291 D C 0.090 176.479 176.300 0.148 0.000 1.081 291 D CA 0.223 54.332 54.000 0.182 0.000 0.842 291 D CB 0.051 40.981 40.800 0.216 0.000 0.934 291 D HN 0.045 nan 8.370 nan 0.000 0.511 292 S N 0.302 116.097 115.700 0.158 0.000 2.525 292 S HA 0.226 4.696 4.470 0.000 0.000 0.285 292 S C 0.213 174.851 174.600 0.063 0.000 1.283 292 S CA -0.227 58.045 58.200 0.120 0.000 1.072 292 S CB 1.395 64.643 63.200 0.079 0.000 0.867 292 S HN -0.087 nan 8.310 nan 0.000 0.492 293 V N 5.299 125.221 119.914 0.014 0.000 2.577 293 V HA 0.462 4.582 4.120 0.000 0.000 0.303 293 V C -0.344 175.718 176.094 -0.054 0.000 1.042 293 V CA -0.552 61.782 62.300 0.056 0.000 0.872 293 V CB 1.534 33.406 31.823 0.082 0.000 0.998 293 V HN 0.766 nan 8.190 nan 0.000 0.423 294 I N 3.394 123.978 120.570 0.024 0.000 2.378 294 I HA 0.390 4.561 4.170 0.000 0.000 0.291 294 I C -0.486 175.677 176.117 0.077 0.000 0.992 294 I CA -0.606 60.676 61.300 -0.030 0.000 1.154 294 I CB 1.861 39.856 38.000 -0.008 0.000 1.315 294 I HN 0.541 nan 8.210 nan 0.000 0.448 295 D N 8.324 128.780 120.400 0.092 0.000 2.383 295 D HA 0.185 4.825 4.640 0.000 0.000 0.252 295 D C -2.222 174.192 176.300 0.188 0.000 1.166 295 D CA -0.939 53.130 54.000 0.115 0.000 0.879 295 D CB 0.773 41.633 40.800 0.098 0.000 1.164 295 D HN 0.151 nan 8.370 nan 0.000 0.462 296 P HA 0.114 nan 4.420 nan 0.000 0.267 296 P C -0.554 176.818 177.300 0.121 0.000 1.200 296 P CA -0.016 63.065 63.100 -0.032 0.000 0.772 296 P CB 0.346 31.874 31.700 -0.287 0.000 0.855 297 F N -1.013 118.879 119.950 -0.096 0.000 2.754 297 F HA 0.758 5.285 4.527 -0.000 0.000 0.320 297 F C -1.316 174.407 175.800 -0.128 0.000 1.156 297 F CA -1.230 56.712 58.000 -0.097 0.000 0.950 297 F CB 1.196 40.142 39.000 -0.091 0.000 1.388 297 F HN 0.054 nan 8.300 nan 0.000 0.485 298 D N 0.827 121.216 120.400 -0.019 0.000 2.479 298 D HA 0.406 5.046 4.640 0.000 0.000 0.246 298 D C -2.446 173.778 176.300 -0.126 0.000 1.336 298 D CA -2.189 51.708 54.000 -0.170 0.000 0.967 298 D CB 2.226 42.949 40.800 -0.128 0.000 1.275 298 D HN 0.217 nan 8.370 nan 0.000 0.577 299 P HA 0.124 nan 4.420 nan 0.000 0.242 299 P C 0.815 177.845 177.300 -0.449 0.000 1.197 299 P CA 0.362 63.247 63.100 -0.357 0.000 0.765 299 P CB 0.306 31.668 31.700 -0.563 0.000 0.936 300 R N -0.942 119.345 120.500 -0.355 0.000 2.308 300 R HA 0.135 4.475 4.340 0.000 0.000 0.202 300 R C 0.412 176.641 176.300 -0.118 0.000 0.898 300 R CA 0.162 56.134 56.100 -0.214 0.000 1.046 300 R CB 0.325 30.551 30.300 -0.123 0.000 1.026 300 R HN 0.139 nan 8.270 nan 0.000 0.512 301 E N 0.510 120.645 120.200 -0.108 0.000 2.175 301 E HA 0.146 4.497 4.350 0.000 0.000 0.278 301 E C -1.906 174.658 176.600 -0.060 0.000 0.969 301 E CA -2.310 54.050 56.400 -0.068 0.000 0.796 301 E CB 1.553 31.220 29.700 -0.055 0.000 1.104 301 E HN -0.152 nan 8.360 nan 0.000 0.395 302 P HA -0.180 nan 4.420 nan 0.000 0.216 302 P C 0.684 177.960 177.300 -0.040 0.000 1.153 302 P CA 1.380 64.455 63.100 -0.042 0.000 0.858 302 P CB 0.277 31.958 31.700 -0.032 0.000 0.789 303 N N -1.729 116.951 118.700 -0.033 0.000 2.398 303 N HA 0.091 4.831 4.740 0.000 0.000 0.188 303 N C 1.250 176.743 175.510 -0.027 0.000 1.122 303 N CA 0.776 53.809 53.050 -0.029 0.000 0.866 303 N CB -1.078 37.396 38.487 -0.021 0.000 0.970 303 N HN 0.188 nan 8.380 nan 0.000 0.462 304 G N -0.248 108.536 108.800 -0.027 0.000 2.168 304 G HA2 -0.360 3.600 3.960 0.000 0.000 0.263 304 G HA3 -0.360 3.600 3.960 0.000 0.000 0.263 304 G C -0.147 174.771 174.900 0.031 0.000 0.977 304 G CA 0.575 45.675 45.100 0.001 0.000 0.659 304 G HN 0.505 nan 8.290 nan 0.000 0.533 305 K N 0.487 120.889 120.400 0.005 0.000 2.118 305 K HA 0.582 4.902 4.320 0.000 0.000 0.264 305 K C 0.477 177.069 176.600 -0.014 0.000 1.000 305 K CA 0.328 56.620 56.287 0.008 0.000 0.929 305 K CB 1.358 33.857 32.500 -0.001 0.000 1.021 305 K HN 0.403 nan 8.250 nan 0.000 0.463 306 S N 0.299 115.987 115.700 -0.020 0.000 2.599 306 S HA 0.272 4.742 4.470 0.000 0.000 0.294 306 S C -0.507 174.066 174.600 -0.044 0.000 1.094 306 S CA -0.863 57.304 58.200 -0.054 0.000 0.931 306 S CB 1.439 64.574 63.200 -0.108 0.000 1.093 306 S HN 0.482 nan 8.310 nan 0.000 0.488 307 D N 1.277 121.649 120.400 -0.046 0.000 2.434 307 D HA 0.250 4.890 4.640 0.000 0.000 0.232 307 D C 0.081 176.366 176.300 -0.026 0.000 1.166 307 D CA 0.127 54.111 54.000 -0.027 0.000 0.830 307 D CB 0.045 40.834 40.800 -0.018 0.000 0.960 307 D HN 0.380 nan 8.370 nan 0.000 0.497 308 R N 0.672 121.137 120.500 -0.058 0.000 2.598 308 R HA 0.294 4.634 4.340 0.000 0.000 0.279 308 R C 0.246 176.541 176.300 -0.009 0.000 0.984 308 R CA -0.640 55.430 56.100 -0.050 0.000 0.999 308 R CB 1.637 31.796 30.300 -0.235 0.000 1.114 308 R HN -0.111 nan 8.270 nan 0.000 0.493 309 E N 2.405 122.656 120.200 0.086 0.000 2.231 309 E HA 0.265 4.615 4.350 0.000 0.000 0.277 309 E C -2.272 174.424 176.600 0.161 0.000 0.999 309 E CA -2.314 54.141 56.400 0.093 0.000 0.827 309 E CB 1.027 30.774 29.700 0.079 0.000 1.101 309 E HN 0.291 nan 8.360 nan 0.000 0.393 310 P HA 0.033 nan 4.420 nan 0.000 0.266 310 P C -0.661 176.720 177.300 0.135 0.000 1.195 310 P CA -0.169 63.012 63.100 0.134 0.000 0.768 310 P CB 0.342 32.096 31.700 0.089 0.000 0.838 311 L N 2.720 124.034 121.223 0.152 0.000 2.406 311 L HA 0.444 4.784 4.340 0.000 0.000 0.272 311 L C -0.128 176.848 176.870 0.177 0.000 0.980 311 L CA -0.504 54.395 54.840 0.098 0.000 0.831 311 L CB 1.543 43.570 42.059 -0.054 0.000 1.253 311 L HN 0.406 nan 8.230 nan 0.000 0.406 312 S N 3.328 119.081 115.700 0.088 0.000 2.576 312 S HA 0.080 4.550 4.470 0.000 0.000 0.276 312 S C 1.013 175.613 174.600 0.000 0.000 1.339 312 S CA 0.023 58.255 58.200 0.054 0.000 1.039 312 S CB 0.329 63.512 63.200 -0.029 0.000 0.902 312 S HN 0.675 nan 8.310 nan 0.000 0.516 313 Y N 3.342 123.556 120.300 -0.144 0.000 2.224 313 Y HA 0.051 4.601 4.550 0.000 0.000 0.289 313 Y C 2.342 178.130 175.900 -0.187 0.000 1.146 313 Y CA 2.064 59.993 58.100 -0.286 0.000 1.182 313 Y CB -0.886 37.348 38.460 -0.376 0.000 0.983 313 Y HN 0.901 nan 8.280 nan 0.000 0.524 314 G N -0.534 108.108 108.800 -0.262 0.000 2.418 314 G HA2 -0.266 3.695 3.960 0.000 0.000 0.217 314 G HA3 -0.266 3.695 3.960 0.000 0.000 0.217 314 G C 1.305 175.956 174.900 -0.416 0.000 1.158 314 G CA 1.203 45.940 45.100 -0.605 0.000 0.771 314 G HN 0.324 nan 8.290 nan 0.000 0.545 315 D N -0.606 119.589 120.400 -0.342 0.000 2.097 315 D HA -0.127 4.513 4.640 0.000 0.000 0.195 315 D C 1.943 178.160 176.300 -0.139 0.000 0.989 315 D CA 0.869 54.769 54.000 -0.168 0.000 0.827 315 D CB -0.458 40.282 40.800 -0.100 0.000 0.966 315 D HN 0.366 nan 8.370 nan 0.000 0.456 316 Y N 1.147 121.279 120.300 -0.281 0.000 2.081 316 Y HA -0.248 4.302 4.550 -0.000 0.000 0.280 316 Y C 2.136 177.841 175.900 -0.325 0.000 1.163 316 Y CA 1.391 59.303 58.100 -0.312 0.000 1.135 316 Y CB -0.575 37.633 38.460 -0.419 0.000 0.970 316 Y HN -0.009 nan 8.280 nan 0.000 0.498 317 L N 0.785 121.709 121.223 -0.498 0.000 2.005 317 L HA -0.190 4.150 4.340 0.000 0.000 0.207 317 L C 2.626 179.323 176.870 -0.289 0.000 1.072 317 L CA 2.352 56.928 54.840 -0.440 0.000 0.744 317 L CB -1.231 40.747 42.059 -0.135 0.000 0.895 317 L HN 0.489 nan 8.230 nan 0.000 0.433 318 Q N -0.787 118.917 119.800 -0.160 0.000 2.061 318 Q HA -0.236 4.105 4.340 0.000 0.000 0.204 318 Q C 1.844 177.765 176.000 -0.132 0.000 0.984 318 Q CA 2.011 57.762 55.803 -0.086 0.000 0.846 318 Q CB -0.066 28.675 28.738 0.005 0.000 0.902 318 Q HN 0.601 nan 8.270 nan 0.000 0.421 319 N N -0.392 118.207 118.700 -0.169 0.000 2.216 319 N HA -0.077 4.663 4.740 0.000 0.000 0.183 319 N C 1.678 177.056 175.510 -0.219 0.000 1.017 319 N CA 1.213 54.166 53.050 -0.162 0.000 0.861 319 N CB -0.504 37.903 38.487 -0.134 0.000 0.986 319 N HN 0.373 nan 8.380 nan 0.000 0.428 320 G N 1.548 110.130 108.800 -0.363 0.000 2.418 320 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 320 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 320 G C 1.662 176.401 174.900 -0.268 0.000 1.158 320 G CA 0.294 45.157 45.100 -0.394 0.000 0.771 320 G HN 0.205 nan 8.290 nan 0.000 0.545 321 L N 0.221 121.297 121.223 -0.246 0.000 2.093 321 L HA -0.048 4.292 4.340 0.000 0.000 0.208 321 L C 2.955 179.753 176.870 -0.120 0.000 1.085 321 L CA 0.328 55.065 54.840 -0.173 0.000 0.755 321 L CB -0.438 41.534 42.059 -0.145 0.000 0.904 321 L HN 0.085 nan 8.230 nan 0.000 0.435 322 V N -0.865 118.981 119.914 -0.113 0.000 2.358 322 V HA -0.241 3.879 4.120 0.000 0.000 0.246 322 V C 2.566 178.606 176.094 -0.090 0.000 1.047 322 V CA 1.937 64.186 62.300 -0.086 0.000 1.035 322 V CB -0.265 31.513 31.823 -0.075 0.000 0.658 322 V HN 0.367 nan 8.190 nan 0.000 0.452 323 S N 0.080 115.715 115.700 -0.108 0.000 2.382 323 S HA -0.164 4.306 4.470 0.000 0.000 0.228 323 S C 1.865 176.399 174.600 -0.111 0.000 1.027 323 S CA 1.563 59.700 58.200 -0.104 0.000 0.991 323 S CB -0.380 62.755 63.200 -0.109 0.000 0.823 323 S HN 0.436 nan 8.310 nan 0.000 0.469 324 L N 1.748 122.904 121.223 -0.112 0.000 2.093 324 L HA 0.073 4.413 4.340 0.000 0.000 0.208 324 L C 1.845 178.669 176.870 -0.077 0.000 1.085 324 L CA 1.455 56.234 54.840 -0.101 0.000 0.755 324 L CB -0.507 41.502 42.059 -0.082 0.000 0.904 324 L HN 0.272 nan 8.230 nan 0.000 0.435 325 I N -0.318 120.218 120.570 -0.057 0.000 2.226 325 I HA -0.284 3.886 4.170 0.000 0.000 0.245 325 I C 2.004 178.083 176.117 -0.063 0.000 1.100 325 I CA 1.057 62.336 61.300 -0.035 0.000 1.374 325 I CB -0.472 37.509 38.000 -0.032 0.000 1.057 325 I HN 0.348 nan 8.210 nan 0.000 0.413 326 N N 0.818 119.471 118.700 -0.077 0.000 2.166 326 N HA -0.201 4.539 4.740 0.000 0.000 0.186 326 N C 1.757 177.203 175.510 -0.108 0.000 1.019 326 N CA 1.155 54.156 53.050 -0.081 0.000 0.856 326 N CB -0.270 38.172 38.487 -0.074 0.000 0.993 326 N HN 0.364 nan 8.380 nan 0.000 0.426 327 K N 0.450 120.762 120.400 -0.147 0.000 2.007 327 K HA 0.023 4.343 4.320 0.000 0.000 0.206 327 K C 0.418 176.859 176.600 -0.265 0.000 1.047 327 K CA 1.090 57.248 56.287 -0.215 0.000 0.937 327 K CB 0.148 32.473 32.500 -0.291 0.000 0.718 327 K HN 0.034 nan 8.250 nan 0.000 0.438 328 N N -0.511 118.017 118.700 -0.285 0.000 2.184 328 N HA 0.158 4.898 4.740 0.000 0.000 0.206 328 N C -0.590 174.806 175.510 -0.189 0.000 1.151 328 N CA 0.734 53.547 53.050 -0.395 0.000 0.878 328 N CB 1.520 39.505 38.487 -0.837 0.000 1.014 328 N HN 0.418 nan 8.380 nan 0.000 0.512 329 G N 0.929 109.683 108.800 -0.078 0.000 2.663 329 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 329 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 329 G C -0.788 174.151 174.900 0.065 0.000 1.246 329 G CA -0.913 44.186 45.100 -0.002 0.000 0.795 329 G HN 0.253 nan 8.290 nan 0.000 0.627 330 Q N 0.482 120.308 119.800 0.044 0.000 2.286 330 Q HA 0.538 4.878 4.340 0.000 0.000 0.267 330 Q C 1.271 177.367 176.000 0.160 0.000 1.028 330 Q CA 0.790 56.630 55.803 0.061 0.000 0.901 330 Q CB 0.383 29.096 28.738 -0.042 0.000 1.183 330 Q HN 1.303 nan 8.270 nan 0.000 0.392 331 T N 0.000 114.692 114.554 0.230 0.000 3.816 331 T HA 0.000 4.350 4.350 0.000 0.000 0.228 331 T CA 0.000 62.254 62.100 0.257 0.000 1.349 331 T CB 0.000 68.945 68.868 0.129 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658