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 2wo7_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 63.206 63.200 0.010 0.000 0.593 4 V N 4.007 123.934 119.914 0.021 0.000 2.521 4 V HA 0.343 9.188 4.120 7.875 0.000 0.286 4 V C 1.007 177.115 176.094 0.023 0.000 1.034 4 V CA 0.115 62.433 62.300 0.030 0.000 1.045 4 V CB 0.973 32.815 31.823 0.032 0.000 0.974 4 V HN 0.846 nan 8.190 nan 0.000 0.480 5 S N 3.754 119.468 115.700 0.024 0.000 2.661 5 S HA 0.335 9.530 4.470 7.875 0.000 0.265 5 S C 0.097 174.706 174.600 0.015 0.000 1.225 5 S CA -0.588 57.622 58.200 0.016 0.000 0.986 5 S CB 0.726 63.933 63.200 0.012 0.000 1.008 5 S HN 0.754 nan 8.310 nan 0.000 0.565 6 K N 0.958 121.364 120.400 0.010 0.000 2.235 6 K HA 0.551 9.596 4.320 7.875 0.000 0.266 6 K C -0.539 176.065 176.600 0.007 0.000 0.980 6 K CA -0.640 55.651 56.287 0.007 0.000 0.849 6 K CB 1.020 33.525 32.500 0.008 0.000 1.098 6 K HN 0.652 nan 8.250 nan 0.000 0.445 7 A N 3.828 126.648 122.820 -0.001 0.000 2.477 7 A HA 0.031 9.076 4.320 7.875 0.000 0.246 7 A C -0.075 177.519 177.584 0.017 0.000 1.078 7 A CA -0.202 51.835 52.037 0.000 0.000 0.770 7 A CB -0.119 18.863 19.000 -0.030 0.000 1.011 7 A HN 0.897 nan 8.150 nan 0.000 0.494 8 N N 1.557 120.274 118.700 0.028 0.000 2.401 8 N HA 0.360 9.825 4.740 7.875 0.000 0.255 8 N C -1.093 174.456 175.510 0.064 0.000 1.110 8 N CA 0.060 53.136 53.050 0.042 0.000 0.949 8 N CB 0.481 38.988 38.487 0.034 0.000 1.110 8 N HN 0.257 nan 8.380 nan 0.000 0.490 9 V N 6.376 126.342 119.914 0.086 0.000 2.305 9 V HA 0.376 9.221 4.120 7.875 0.000 0.275 9 V C -1.881 174.322 176.094 0.181 0.000 1.020 9 V CA -1.399 60.974 62.300 0.121 0.000 0.811 9 V CB 0.889 32.753 31.823 0.069 0.000 1.031 9 V HN 0.698 nan 8.190 nan 0.000 0.439 10 P HA 0.265 nan 4.420 nan 0.000 0.272 10 P C -0.674 176.773 177.300 0.245 0.000 1.230 10 P CA -0.417 62.777 63.100 0.158 0.000 0.788 10 P CB 1.152 32.905 31.700 0.088 0.000 0.949 11 K N 1.910 122.432 120.400 0.203 0.000 2.234 11 K HA 0.468 9.513 4.320 7.875 0.000 0.277 11 K C -0.160 176.547 176.600 0.178 0.000 1.038 11 K CA -0.377 56.054 56.287 0.240 0.000 0.888 11 K CB 0.594 33.200 32.500 0.176 0.000 1.091 11 K HN 0.413 nan 8.250 nan 0.000 0.467 12 I N 2.466 123.174 120.570 0.230 0.000 2.355 12 I HA 0.061 8.956 4.170 7.875 0.000 0.288 12 I C -0.119 176.091 176.117 0.155 0.000 0.999 12 I CA -0.816 60.556 61.300 0.119 0.000 1.163 12 I CB 1.308 39.285 38.000 -0.037 0.000 1.316 12 I HN 0.540 nan 8.210 nan 0.000 0.454 13 D N 6.631 127.092 120.400 0.101 0.000 2.342 13 D HA 0.033 9.398 4.640 7.875 0.000 0.260 13 D C 0.899 177.264 176.300 0.108 0.000 1.278 13 D CA 0.005 54.070 54.000 0.108 0.000 0.910 13 D CB 1.370 42.214 40.800 0.072 0.000 1.079 13 D HN 0.410 nan 8.370 nan 0.000 0.496 14 V N 1.792 121.806 119.914 0.167 0.000 3.647 14 V HA 0.009 8.854 4.120 7.875 0.000 0.279 14 V C 1.858 178.076 176.094 0.207 0.000 1.314 14 V CA 0.704 63.099 62.300 0.159 0.000 1.125 14 V CB -0.495 31.454 31.823 0.210 0.000 0.907 14 V HN 0.476 nan 8.190 nan 0.000 0.434 15 S N 1.374 117.216 115.700 0.236 0.000 2.419 15 S HA -0.009 9.186 4.470 7.875 0.000 0.233 15 S C -0.106 174.651 174.600 0.262 0.000 1.016 15 S CA 1.409 59.800 58.200 0.318 0.000 0.974 15 S CB -1.722 61.585 63.200 0.179 0.000 0.786 15 S HN 0.592 nan 8.310 nan 0.000 0.492 16 P HA 0.120 nan 4.420 nan 0.000 0.226 16 P C 1.104 178.448 177.300 0.073 0.000 1.153 16 P CA 0.564 63.724 63.100 0.100 0.000 0.777 16 P CB -0.212 31.521 31.700 0.055 0.000 0.794 17 L N -2.769 118.464 121.223 0.016 0.000 2.456 17 L HA -0.052 9.013 4.340 7.875 0.000 0.224 17 L C 1.408 178.143 176.870 -0.225 0.000 1.148 17 L CA 0.942 55.706 54.840 -0.127 0.000 0.825 17 L CB -0.655 41.268 42.059 -0.227 0.000 0.937 17 L HN -0.030 nan 8.230 nan 0.000 0.450 18 F N -0.696 119.288 119.950 0.058 0.000 2.746 18 F HA 0.216 9.469 4.527 7.876 0.000 0.297 18 F C 1.673 177.502 175.800 0.048 0.000 1.113 18 F CA -0.029 58.006 58.000 0.058 0.000 1.367 18 F CB -0.059 38.976 39.000 0.058 0.000 1.111 18 F HN -0.057 nan 8.300 nan 0.000 0.590 19 G N -0.930 107.978 108.800 0.180 0.000 2.990 19 G HA2 0.260 8.945 3.960 7.875 0.000 0.208 19 G HA3 0.260 8.945 3.960 7.875 0.000 0.208 19 G C -0.349 174.597 174.900 0.077 0.000 1.334 19 G CA -0.312 44.862 45.100 0.122 0.000 1.024 19 G HN -0.016 nan 8.290 nan 0.000 0.574 20 D N -0.368 120.067 120.400 0.059 0.000 2.563 20 D HA 0.111 9.476 4.640 7.875 0.000 0.237 20 D C -0.624 175.697 176.300 0.034 0.000 1.282 20 D CA -0.146 53.880 54.000 0.043 0.000 0.816 20 D CB 0.981 41.804 40.800 0.039 0.000 1.066 20 D HN 0.225 nan 8.370 nan 0.000 0.501 21 D N 1.747 122.168 120.400 0.035 0.000 2.393 21 D HA 0.032 9.397 4.640 7.875 0.000 0.232 21 D C 1.331 177.644 176.300 0.022 0.000 1.192 21 D CA -0.039 53.977 54.000 0.027 0.000 0.882 21 D CB 1.037 41.855 40.800 0.029 0.000 1.038 21 D HN -0.168 nan 8.370 nan 0.000 0.499 22 Q N 2.865 122.675 119.800 0.017 0.000 2.119 22 Q HA -0.077 8.988 4.340 7.875 0.000 0.201 22 Q C 1.810 177.815 176.000 0.008 0.000 0.972 22 Q CA 1.156 56.966 55.803 0.012 0.000 0.847 22 Q CB -0.409 28.335 28.738 0.010 0.000 0.903 22 Q HN 0.630 nan 8.270 nan 0.000 0.433 23 A N 1.342 124.166 122.820 0.007 0.000 1.902 23 A HA -0.051 8.994 4.320 7.875 0.000 0.217 23 A C 2.362 179.948 177.584 0.003 0.000 1.181 23 A CA 1.866 53.905 52.037 0.004 0.000 0.623 23 A CB -0.696 18.307 19.000 0.004 0.000 0.818 23 A HN 0.352 nan 8.150 nan 0.000 0.443 24 A N -0.182 122.643 122.820 0.008 0.000 1.933 24 A HA -0.172 8.873 4.320 7.875 0.000 0.218 24 A C 2.104 179.690 177.584 0.004 0.000 1.175 24 A CA 1.795 53.837 52.037 0.009 0.000 0.628 24 A CB -0.404 18.607 19.000 0.019 0.000 0.814 24 A HN 0.552 nan 8.150 nan 0.000 0.444 25 K N -0.969 119.434 120.400 0.004 0.000 2.057 25 K HA -0.063 8.982 4.320 7.875 0.000 0.206 25 K C 2.017 178.609 176.600 -0.013 0.000 1.050 25 K CA 1.352 57.636 56.287 -0.004 0.000 0.935 25 K CB -0.266 32.235 32.500 0.002 0.000 0.715 25 K HN 0.390 nan 8.250 nan 0.000 0.439 26 M N 0.578 120.173 119.600 -0.008 0.000 2.159 26 M HA -0.134 9.071 4.480 7.875 0.000 0.263 26 M C 1.902 178.190 176.300 -0.021 0.000 1.063 26 M CA 1.577 56.870 55.300 -0.011 0.000 1.110 26 M CB -0.774 31.823 32.600 -0.006 0.000 1.374 26 M HN 0.117 nan 8.290 nan 0.000 0.411 27 R N -0.543 119.946 120.500 -0.019 0.000 2.148 27 R HA -0.027 9.038 4.340 7.875 0.000 0.223 27 R C 2.239 178.510 176.300 -0.048 0.000 1.088 27 R CA 0.729 56.814 56.100 -0.026 0.000 0.985 27 R CB -0.279 30.012 30.300 -0.015 0.000 0.880 27 R HN 0.208 nan 8.270 nan 0.000 0.451 28 V N 0.909 120.792 119.914 -0.052 0.000 2.323 28 V HA -0.187 8.658 4.120 7.875 0.000 0.244 28 V C 2.466 178.473 176.094 -0.144 0.000 1.041 28 V CA 1.858 64.105 62.300 -0.089 0.000 1.025 28 V CB -0.655 31.128 31.823 -0.066 0.000 0.656 28 V HN 0.353 nan 8.190 nan 0.000 0.451 29 A N -0.442 122.315 122.820 -0.105 0.000 1.892 29 A HA -0.342 8.703 4.320 7.875 0.000 0.218 29 A C 2.267 179.787 177.584 -0.107 0.000 1.188 29 A CA 2.310 54.284 52.037 -0.104 0.000 0.631 29 A CB -0.669 18.313 19.000 -0.031 0.000 0.822 29 A HN 0.529 nan 8.150 nan 0.000 0.447 30 Q N -0.352 119.404 119.800 -0.073 0.000 2.135 30 Q HA -0.250 8.815 4.340 7.875 0.000 0.204 30 Q C 2.149 178.083 176.000 -0.109 0.000 0.981 30 Q CA 2.189 57.957 55.803 -0.058 0.000 0.856 30 Q CB -0.274 28.443 28.738 -0.036 0.000 0.902 30 Q HN 0.839 nan 8.270 nan 0.000 0.425 31 Q N -0.130 119.578 119.800 -0.155 0.000 2.084 31 Q HA -0.106 8.959 4.340 7.875 0.000 0.202 31 Q C 2.301 178.083 176.000 -0.363 0.000 0.978 31 Q CA 1.397 57.074 55.803 -0.210 0.000 0.844 31 Q CB -0.076 28.543 28.738 -0.199 0.000 0.898 31 Q HN 0.416 nan 8.270 nan 0.000 0.426 32 I N 0.826 121.098 120.570 -0.498 0.000 2.226 32 I HA -0.284 8.611 4.170 7.875 0.000 0.245 32 I C 2.031 177.849 176.117 -0.499 0.000 1.100 32 I CA 1.404 62.260 61.300 -0.739 0.000 1.374 32 I CB -0.223 37.284 38.000 -0.822 0.000 1.057 32 I HN 0.253 nan 8.210 nan 0.000 0.413 33 D N 0.845 121.083 120.400 -0.271 0.000 2.097 33 D HA -0.193 9.172 4.640 7.875 0.000 0.195 33 D C 2.200 178.416 176.300 -0.140 0.000 0.989 33 D CA 1.579 55.513 54.000 -0.110 0.000 0.827 33 D CB 0.062 40.922 40.800 0.099 0.000 0.966 33 D HN 0.293 nan 8.370 nan 0.000 0.456 34 A N 0.471 123.217 122.820 -0.123 0.000 1.877 34 A HA -0.004 9.041 4.320 7.875 0.000 0.216 34 A C 2.388 179.900 177.584 -0.119 0.000 1.186 34 A CA 2.281 54.262 52.037 -0.094 0.000 0.620 34 A CB -1.184 17.771 19.000 -0.075 0.000 0.822 34 A HN 0.355 nan 8.150 nan 0.000 0.443 35 A N -0.551 122.171 122.820 -0.162 0.000 1.902 35 A HA -0.049 8.996 4.320 7.875 0.000 0.217 35 A C 2.386 179.895 177.584 -0.126 0.000 1.181 35 A CA 1.998 53.974 52.037 -0.102 0.000 0.623 35 A CB -0.810 18.142 19.000 -0.081 0.000 0.818 35 A HN 0.471 nan 8.150 nan 0.000 0.443 36 S N -0.559 114.972 115.700 -0.281 0.000 2.423 36 S HA -0.080 9.115 4.470 7.875 0.000 0.231 36 S C 1.810 176.228 174.600 -0.303 0.000 1.014 36 S CA 1.222 59.175 58.200 -0.412 0.000 0.965 36 S CB -0.178 62.375 63.200 -1.078 0.000 0.785 36 S HN 0.608 nan 8.310 nan 0.000 0.495 37 R N 0.205 120.570 120.500 -0.225 0.000 2.312 37 R HA 0.206 9.271 4.340 7.875 0.000 0.205 37 R C 0.982 177.222 176.300 -0.100 0.000 0.904 37 R CA 0.263 56.266 56.100 -0.161 0.000 1.052 37 R CB 0.185 30.392 30.300 -0.154 0.000 1.014 37 R HN 0.267 nan 8.270 nan 0.000 0.503 38 D N -0.724 119.631 120.400 -0.075 0.000 2.929 38 D HA -0.035 9.330 4.640 7.875 0.000 0.246 38 D C 1.619 177.913 176.300 -0.010 0.000 1.237 38 D CA 1.175 55.154 54.000 -0.034 0.000 1.171 38 D CB -0.073 40.716 40.800 -0.018 0.000 0.933 38 D HN -0.053 nan 8.370 nan 0.000 0.216 39 T N -2.958 111.614 114.554 0.029 0.000 3.023 39 T HA 0.246 9.321 4.350 7.875 0.000 0.266 39 T C 1.566 176.333 174.700 0.111 0.000 1.093 39 T CA 1.232 63.381 62.100 0.083 0.000 1.129 39 T CB -0.053 68.889 68.868 0.123 0.000 0.899 39 T HN 0.625 nan 8.240 nan 0.000 0.491 40 G N 0.399 109.222 108.800 0.039 0.000 2.159 40 G HA2 -0.134 8.551 3.960 7.875 0.000 0.227 40 G HA3 -0.134 8.551 3.960 7.875 0.000 0.227 40 G C -0.158 174.621 174.900 -0.203 0.000 0.986 40 G CA -0.192 44.855 45.100 -0.087 0.000 0.651 40 G HN 0.548 nan 8.290 nan 0.000 0.523 41 F N 0.194 120.131 119.950 -0.023 0.000 2.546 41 F HA 0.814 10.072 4.527 7.885 0.000 0.320 41 F C 0.223 176.036 175.800 0.022 0.000 1.076 41 F CA -1.079 56.865 58.000 -0.093 0.000 0.928 41 F CB 1.743 40.632 39.000 -0.185 0.000 1.189 41 F HN 0.232 nan 8.300 nan 0.000 0.465 42 F N 0.159 120.105 119.950 -0.007 0.000 2.645 42 F HA 0.649 9.900 4.527 7.874 0.000 0.310 42 F C -2.244 173.498 175.800 -0.097 0.000 1.102 42 F CA -1.751 56.228 58.000 -0.036 0.000 0.952 42 F CB 0.923 39.914 39.000 -0.014 0.000 1.326 42 F HN 0.252 nan 8.300 nan 0.000 0.456 43 Y N 1.982 122.428 120.300 0.243 0.000 2.326 43 Y HA 0.647 9.925 4.550 7.880 0.000 0.337 43 Y C 0.396 176.498 175.900 0.337 0.000 1.023 43 Y CA -0.819 57.382 58.100 0.168 0.000 1.143 43 Y CB 1.533 40.081 38.460 0.146 0.000 1.183 43 Y HN 0.953 nan 8.280 nan 0.000 0.485 44 A N 4.410 127.508 122.820 0.463 0.000 2.354 44 A HA 0.579 9.624 4.320 7.875 0.000 0.281 44 A C -0.274 177.620 177.584 0.516 0.000 1.174 44 A CA -0.406 51.935 52.037 0.506 0.000 0.828 44 A CB -0.498 18.759 19.000 0.428 0.000 1.099 44 A HN 0.667 nan 8.150 nan 0.000 0.516 45 V N 1.011 121.160 119.914 0.392 0.000 3.019 45 V HA 0.715 9.560 4.120 7.875 0.000 0.317 45 V C 0.451 176.645 176.094 0.167 0.000 1.094 45 V CA -0.768 61.705 62.300 0.288 0.000 1.000 45 V CB 1.461 33.391 31.823 0.179 0.000 1.060 45 V HN 0.996 nan 8.190 nan 0.000 0.443 46 N N 1.302 119.984 118.700 -0.031 0.000 2.738 46 N HA -0.211 9.254 4.740 7.875 0.000 0.249 46 N C 0.435 175.943 175.510 -0.002 0.000 1.047 46 N CA 1.326 54.332 53.050 -0.073 0.000 0.707 46 N CB -1.316 37.186 38.487 0.025 0.000 0.937 46 N HN 1.262 nan 8.380 nan 0.000 0.545 47 H N -2.443 116.740 119.070 0.189 0.000 2.592 47 H HA 0.443 9.725 4.556 7.877 0.000 0.265 47 H C 1.758 177.125 175.328 0.064 0.000 0.955 47 H CA 0.937 57.118 56.048 0.222 0.000 1.175 47 H CB 0.008 29.935 29.762 0.275 0.000 1.433 47 H HN 0.338 nan 8.280 nan 0.000 0.537 48 G N 0.632 109.437 108.800 0.008 0.000 2.205 48 G HA2 -0.297 8.388 3.960 7.875 0.000 0.261 48 G HA3 -0.297 8.388 3.960 7.875 0.000 0.261 48 G C 0.150 175.129 174.900 0.131 0.000 0.980 48 G CA 0.316 45.404 45.100 -0.021 0.000 0.632 48 G HN 0.440 nan 8.290 nan 0.000 0.533 49 I N 1.197 122.024 120.570 0.428 0.000 2.365 49 I HA 0.186 9.081 4.170 7.875 0.000 0.291 49 I C 0.417 176.727 176.117 0.322 0.000 1.004 49 I CA -0.848 60.650 61.300 0.331 0.000 1.311 49 I CB 1.155 39.349 38.000 0.323 0.000 1.401 49 I HN 0.052 nan 8.210 nan 0.000 0.491 50 N N 6.216 125.035 118.700 0.198 0.000 2.406 50 N HA 0.012 9.477 4.740 7.875 0.000 0.269 50 N C 0.705 176.275 175.510 0.101 0.000 1.210 50 N CA -0.071 53.062 53.050 0.138 0.000 0.966 50 N CB 1.002 39.547 38.487 0.096 0.000 1.293 50 N HN 0.536 nan 8.380 nan 0.000 0.491 51 V N 1.162 121.114 119.914 0.062 0.000 3.235 51 V HA 0.022 8.867 4.120 7.875 0.000 0.259 51 V C 2.024 177.982 176.094 -0.227 0.000 1.133 51 V CA 0.541 62.719 62.300 -0.204 0.000 1.128 51 V CB -0.168 31.438 31.823 -0.362 0.000 0.757 51 V HN 0.407 nan 8.190 nan 0.000 0.469 52 Q N 1.671 121.433 119.800 -0.062 0.000 2.083 52 Q HA -0.140 8.925 4.340 7.875 0.000 0.198 52 Q C 2.360 178.322 176.000 -0.063 0.000 0.969 52 Q CA 2.021 57.799 55.803 -0.041 0.000 0.838 52 Q CB -0.329 28.410 28.738 0.001 0.000 0.900 52 Q HN 0.631 nan 8.270 nan 0.000 0.436 53 R N 0.210 120.684 120.500 -0.044 0.000 2.081 53 R HA -0.116 8.949 4.340 7.875 0.000 0.235 53 R C 2.285 178.514 176.300 -0.118 0.000 1.131 53 R CA 1.228 57.292 56.100 -0.060 0.000 0.960 53 R CB -0.906 29.399 30.300 0.009 0.000 0.856 53 R HN 0.309 nan 8.270 nan 0.000 0.436 54 L N -0.118 121.069 121.223 -0.059 0.000 1.971 54 L HA -0.189 8.876 4.340 7.875 0.000 0.215 54 L C 2.219 179.014 176.870 -0.125 0.000 1.072 54 L CA 2.603 57.400 54.840 -0.071 0.000 0.758 54 L CB -1.317 40.557 42.059 -0.308 0.000 0.889 54 L HN 0.289 nan 8.230 nan 0.000 0.433 55 S N -1.829 113.775 115.700 -0.160 0.000 2.402 55 S HA -0.211 8.984 4.470 7.875 0.000 0.229 55 S C 1.942 176.530 174.600 -0.020 0.000 1.021 55 S CA 1.258 59.448 58.200 -0.018 0.000 0.974 55 S CB -0.297 62.948 63.200 0.075 0.000 0.800 55 S HN 0.667 nan 8.310 nan 0.000 0.484 56 Q N 1.657 121.404 119.800 -0.088 0.000 1.990 56 Q HA -0.016 9.049 4.340 7.875 0.000 0.200 56 Q C 1.993 177.899 176.000 -0.156 0.000 0.980 56 Q CA 1.732 57.479 55.803 -0.093 0.000 0.832 56 Q CB -0.310 28.369 28.738 -0.098 0.000 0.897 56 Q HN 0.258 nan 8.270 nan 0.000 0.427 57 K N -0.343 119.829 120.400 -0.379 0.000 2.152 57 K HA -0.093 8.952 4.320 7.875 0.000 0.206 57 K C 2.097 178.566 176.600 -0.218 0.000 1.048 57 K CA 1.625 57.566 56.287 -0.576 0.000 0.933 57 K CB -0.732 30.694 32.500 -1.789 0.000 0.721 57 K HN 0.289 nan 8.250 nan 0.000 0.447 58 T N 1.134 115.644 114.554 -0.074 0.000 2.942 58 T HA -0.076 8.999 4.350 7.875 0.000 0.265 58 T C 1.926 176.728 174.700 0.171 0.000 1.062 58 T CA 1.315 63.518 62.100 0.172 0.000 1.139 58 T CB 0.079 69.073 68.868 0.210 0.000 0.883 58 T HN 0.323 nan 8.240 nan 0.000 0.468 59 K N 1.324 121.802 120.400 0.130 0.000 2.025 59 K HA -0.079 8.966 4.320 7.875 0.000 0.207 59 K C 2.077 178.742 176.600 0.109 0.000 1.049 59 K CA 1.413 57.787 56.287 0.145 0.000 0.933 59 K CB -0.021 32.535 32.500 0.093 0.000 0.714 59 K HN 0.297 nan 8.250 nan 0.000 0.438 60 E N -0.101 120.139 120.200 0.066 0.000 2.049 60 E HA -0.237 8.838 4.350 7.875 0.000 0.198 60 E C 1.830 178.482 176.600 0.087 0.000 1.007 60 E CA 1.776 58.207 56.400 0.052 0.000 0.809 60 E CB -0.312 29.407 29.700 0.032 0.000 0.749 60 E HN 0.340 nan 8.360 nan 0.000 0.450 61 F N 1.086 121.017 119.950 -0.031 0.000 2.046 61 F HA -0.230 9.022 4.527 7.875 0.000 0.297 61 F C 2.118 177.882 175.800 -0.059 0.000 1.123 61 F CA 2.176 60.090 58.000 -0.144 0.000 1.199 61 F CB -0.598 38.147 39.000 -0.424 0.000 0.972 61 F HN 0.065 nan 8.300 nan 0.000 0.474 62 H N -1.210 117.780 119.070 -0.133 0.000 2.422 62 H HA -0.162 9.118 4.556 7.874 0.000 0.298 62 H C 2.003 177.226 175.328 -0.175 0.000 1.098 62 H CA 1.381 57.309 56.048 -0.199 0.000 1.315 62 H CB 0.037 29.828 29.762 0.050 0.000 1.382 62 H HN 0.225 nan 8.280 nan 0.000 0.523 63 M N -0.261 119.353 119.600 0.025 0.000 2.447 63 M HA -0.017 9.188 4.480 7.875 0.000 0.264 63 M C 2.025 178.284 176.300 -0.069 0.000 1.095 63 M CA 0.824 56.117 55.300 -0.011 0.000 1.125 63 M CB -0.163 32.446 32.600 0.015 0.000 1.389 63 M HN 0.232 nan 8.290 nan 0.000 0.459 64 S N -1.032 114.606 115.700 -0.105 0.000 2.512 64 S HA 0.238 9.433 4.470 7.875 0.000 0.216 64 S C 0.759 175.275 174.600 -0.141 0.000 1.006 64 S CA -0.506 57.614 58.200 -0.132 0.000 0.915 64 S CB 0.060 63.157 63.200 -0.172 0.000 0.824 64 S HN 0.396 nan 8.310 nan 0.000 0.497 65 I N 4.138 124.600 120.570 -0.181 0.000 2.648 65 I HA 0.147 9.042 4.170 7.875 0.000 0.284 65 I C 0.462 176.443 176.117 -0.225 0.000 1.153 65 I CA 0.117 61.281 61.300 -0.227 0.000 1.426 65 I CB 1.059 38.672 38.000 -0.645 0.000 1.381 65 I HN 0.380 nan 8.210 nan 0.000 0.571 66 T N 4.035 118.488 114.554 -0.168 0.000 2.934 66 T HA 0.430 9.505 4.350 7.875 0.000 0.283 66 T C -1.878 172.700 174.700 -0.203 0.000 1.005 66 T CA -1.721 60.290 62.100 -0.147 0.000 1.041 66 T CB 1.497 70.321 68.868 -0.075 0.000 1.042 66 T HN 0.366 nan 8.240 nan 0.000 0.505 67 P HA -0.138 nan 4.420 nan 0.000 0.216 67 P C 1.432 178.663 177.300 -0.115 0.000 1.150 67 P CA 1.158 64.122 63.100 -0.227 0.000 0.843 67 P CB 0.106 31.756 31.700 -0.083 0.000 0.787 68 E N 0.187 120.409 120.200 0.038 0.000 2.058 68 E HA -0.241 8.834 4.350 7.875 0.000 0.194 68 E C 1.754 178.414 176.600 0.099 0.000 0.997 68 E CA 1.306 57.794 56.400 0.147 0.000 0.801 68 E CB -0.251 29.503 29.700 0.091 0.000 0.746 68 E HN 0.310 nan 8.360 nan 0.000 0.450 69 E N 0.141 120.333 120.200 -0.013 0.000 2.152 69 E HA -0.146 8.929 4.350 7.875 0.000 0.192 69 E C 2.104 178.635 176.600 -0.114 0.000 0.983 69 E CA 0.782 57.163 56.400 -0.032 0.000 0.818 69 E CB 0.069 29.733 29.700 -0.062 0.000 0.758 69 E HN 0.201 nan 8.360 nan 0.000 0.467 70 K N 0.195 120.411 120.400 -0.305 0.000 2.057 70 K HA -0.139 8.906 4.320 7.875 0.000 0.206 70 K C 1.807 178.302 176.600 -0.174 0.000 1.050 70 K CA 1.353 57.340 56.287 -0.500 0.000 0.935 70 K CB -0.156 31.860 32.500 -0.806 0.000 0.715 70 K HN 0.202 nan 8.250 nan 0.000 0.439 71 W N 1.892 123.168 121.300 -0.040 0.000 2.358 71 W HA -0.186 9.199 4.660 7.875 0.000 0.303 71 W C 1.773 178.364 176.519 0.119 0.000 1.208 71 W CA 0.377 57.736 57.345 0.024 0.000 1.274 71 W CB -0.215 29.244 29.460 -0.002 0.000 1.138 71 W HN 0.091 nan 8.180 nan 0.000 0.515 72 D N 0.069 120.669 120.400 0.333 0.000 2.182 72 D HA -0.129 9.236 4.640 7.875 0.000 0.201 72 D C 1.860 178.373 176.300 0.355 0.000 0.986 72 D CA 1.299 55.493 54.000 0.324 0.000 0.847 72 D CB -0.439 40.479 40.800 0.196 0.000 0.942 72 D HN 0.227 nan 8.370 nan 0.000 0.467 73 L N -0.141 121.254 121.223 0.287 0.000 2.640 73 L HA 0.306 9.371 4.340 7.875 0.000 0.230 73 L C 0.775 177.858 176.870 0.356 0.000 1.123 73 L CA -0.394 54.612 54.840 0.278 0.000 0.900 73 L CB 0.177 42.432 42.059 0.326 0.000 1.146 73 L HN -0.166 nan 8.230 nan 0.000 0.484 74 A N 1.818 124.891 122.820 0.421 0.000 2.511 74 A HA 0.247 9.292 4.320 7.875 0.000 0.242 74 A C 0.598 178.416 177.584 0.389 0.000 1.069 74 A CA -0.350 51.918 52.037 0.385 0.000 0.763 74 A CB -0.201 19.025 19.000 0.375 0.000 1.001 74 A HN 0.358 nan 8.150 nan 0.000 0.498 75 I N -0.408 120.284 120.570 0.203 0.000 3.194 75 I HA 0.442 9.337 4.170 7.875 0.000 0.283 75 I C 1.657 177.848 176.117 0.123 0.000 1.199 75 I CA -0.134 61.212 61.300 0.077 0.000 1.328 75 I CB 0.188 38.056 38.000 -0.220 0.000 1.404 75 I HN 0.772 nan 8.210 nan 0.000 0.618 76 R N 3.648 124.183 120.500 0.058 0.000 2.139 76 R HA -0.122 8.943 4.340 7.875 0.000 0.243 76 R C 2.161 178.434 176.300 -0.044 0.000 1.145 76 R CA 2.106 58.222 56.100 0.027 0.000 0.976 76 R CB -2.025 28.278 30.300 0.005 0.000 0.866 76 R HN 0.973 nan 8.270 nan 0.000 0.449 77 A N -0.880 121.857 122.820 -0.139 0.000 2.024 77 A HA -0.036 9.010 4.320 7.875 0.000 0.220 77 A C 1.927 179.247 177.584 -0.441 0.000 1.164 77 A CA 1.594 53.426 52.037 -0.342 0.000 0.643 77 A CB -0.354 18.324 19.000 -0.536 0.000 0.806 77 A HN 0.760 nan 8.150 nan 0.000 0.451 78 Y N -2.653 117.668 120.300 0.035 0.000 2.432 78 Y HA 0.301 9.574 4.550 7.873 0.000 0.252 78 Y C 0.543 176.568 175.900 0.208 0.000 1.097 78 Y CA -0.291 57.893 58.100 0.140 0.000 1.250 78 Y CB 0.661 39.199 38.460 0.130 0.000 1.245 78 Y HN 0.286 nan 8.280 nan 0.000 0.522 79 N N 0.590 119.408 118.700 0.196 0.000 2.581 79 N HA 0.151 9.617 4.740 7.875 0.000 0.279 79 N C 0.061 175.529 175.510 -0.071 0.000 1.124 79 N CA -0.115 52.951 53.050 0.027 0.000 0.833 79 N CB 1.014 39.438 38.487 -0.105 0.000 1.338 79 N HN 0.028 nan 8.380 nan 0.000 0.533 80 K N 1.030 121.392 120.400 -0.064 0.000 2.228 80 K HA -0.156 8.889 4.320 7.875 0.000 0.205 80 K C 0.711 177.281 176.600 -0.050 0.000 1.045 80 K CA 1.469 57.725 56.287 -0.053 0.000 0.931 80 K CB 0.305 32.773 32.500 -0.052 0.000 0.727 80 K HN 0.608 nan 8.250 nan 0.000 0.458 81 E N -0.476 119.655 120.200 -0.115 0.000 2.347 81 E HA -0.105 8.970 4.350 7.875 0.000 0.196 81 E C 0.064 176.740 176.600 0.127 0.000 1.008 81 E CA 0.594 56.967 56.400 -0.045 0.000 0.852 81 E CB 0.023 29.668 29.700 -0.092 0.000 0.783 81 E HN 0.534 nan 8.360 nan 0.000 0.505 82 H N 0.771 119.865 119.070 0.039 0.000 2.483 82 H HA 0.158 9.438 4.556 7.874 0.000 0.224 82 H C 0.826 176.166 175.328 0.020 0.000 1.690 82 H CA -0.708 55.364 56.048 0.039 0.000 1.217 82 H CB 0.462 30.261 29.762 0.062 0.000 1.619 82 H HN -0.016 nan 8.280 nan 0.000 0.528 83 Q N 0.494 120.366 119.800 0.119 0.000 2.291 83 Q HA -0.126 8.940 4.340 7.875 0.000 0.206 83 Q C 0.811 176.837 176.000 0.043 0.000 0.976 83 Q CA 1.048 56.886 55.803 0.059 0.000 0.875 83 Q CB 0.216 28.975 28.738 0.035 0.000 0.927 83 Q HN 0.670 nan 8.270 nan 0.000 0.450 84 D N 0.228 120.656 120.400 0.047 0.000 2.333 84 D HA -0.034 9.331 4.640 7.875 0.000 0.208 84 D C 0.133 176.442 176.300 0.015 0.000 0.984 84 D CA 0.362 54.374 54.000 0.020 0.000 0.873 84 D CB 0.196 41.002 40.800 0.010 0.000 0.935 84 D HN 0.312 nan 8.370 nan 0.000 0.521 85 Q N 1.084 120.903 119.800 0.031 0.000 2.664 85 Q HA 0.156 9.221 4.340 7.875 0.000 0.223 85 Q C 0.870 176.874 176.000 0.006 0.000 1.298 85 Q CA -0.242 55.572 55.803 0.018 0.000 0.965 85 Q CB 1.286 30.047 28.738 0.038 0.000 1.510 85 Q HN 0.000 nan 8.270 nan 0.000 0.567 86 V N 1.516 121.428 119.914 -0.002 0.000 2.575 86 V HA -0.115 8.730 4.120 7.875 0.000 0.242 86 V C 1.797 177.890 176.094 -0.002 0.000 1.045 86 V CA 1.399 63.691 62.300 -0.013 0.000 1.065 86 V CB -0.001 31.817 31.823 -0.008 0.000 0.717 86 V HN 0.573 nan 8.190 nan 0.000 0.467 87 R N 0.339 120.855 120.500 0.026 0.000 2.121 87 R HA 0.418 9.484 4.340 7.875 0.000 0.206 87 R C 1.018 177.384 176.300 0.111 0.000 1.094 87 R CA 0.699 56.850 56.100 0.085 0.000 1.055 87 R CB -0.032 30.300 30.300 0.053 0.000 0.964 87 R HN 0.380 nan 8.270 nan 0.000 0.473 88 A N 1.238 124.070 122.820 0.019 0.000 2.320 88 A HA 0.619 9.664 4.320 7.875 0.000 0.287 88 A C 0.201 177.739 177.584 -0.077 0.000 1.181 88 A CA 0.392 52.389 52.037 -0.068 0.000 0.831 88 A CB 0.568 19.501 19.000 -0.113 0.000 1.102 88 A HN 0.454 nan 8.150 nan 0.000 0.513 89 G N 0.323 109.041 108.800 -0.137 0.000 2.340 89 G HA2 0.249 8.934 3.960 7.875 0.000 0.282 89 G HA3 0.249 8.934 3.960 7.875 0.000 0.282 89 G C -1.319 173.742 174.900 0.268 0.000 1.312 89 G CA -0.778 44.348 45.100 0.043 0.000 0.942 89 G HN 0.888 nan 8.290 nan 0.000 0.495 90 Y N 0.230 120.723 120.300 0.321 0.000 2.304 90 Y HA 0.642 9.919 4.550 7.879 0.000 0.328 90 Y C -0.427 175.597 175.900 0.206 0.000 1.123 90 Y CA -0.060 58.270 58.100 0.384 0.000 1.218 90 Y CB 1.015 39.629 38.460 0.256 0.000 1.207 90 Y HN 0.426 nan 8.280 nan 0.000 0.495 91 Y N 5.943 126.102 120.300 -0.236 0.000 2.417 91 Y HA 0.345 9.619 4.550 7.873 0.000 0.336 91 Y C -0.860 174.794 175.900 -0.410 0.000 0.961 91 Y CA -1.207 56.770 58.100 -0.204 0.000 1.215 91 Y CB 0.316 38.732 38.460 -0.073 0.000 1.120 91 Y HN 0.401 nan 8.280 nan 0.000 0.499 92 L N 2.734 123.498 121.223 -0.764 0.000 2.395 92 L HA 0.380 9.445 4.340 7.875 0.000 0.269 92 L C 0.775 177.430 176.870 -0.357 0.000 1.133 92 L CA -0.066 54.474 54.840 -0.500 0.000 0.812 92 L CB 0.864 42.469 42.059 -0.755 0.000 1.125 92 L HN 0.682 nan 8.230 nan 0.000 0.452 93 S N 2.404 118.000 115.700 -0.172 0.000 2.624 93 S HA 0.648 9.843 4.470 7.875 0.000 0.263 93 S C -0.154 174.392 174.600 -0.091 0.000 1.287 93 S CA -0.587 57.549 58.200 -0.107 0.000 0.990 93 S CB 0.582 63.725 63.200 -0.095 0.000 0.950 93 S HN 0.392 nan 8.310 nan 0.000 0.561 94 I N 1.403 121.955 120.570 -0.029 0.000 2.495 94 I HA 0.335 9.230 4.170 7.875 0.000 0.277 94 I C -2.721 173.385 176.117 -0.019 0.000 1.045 94 I CA -2.369 58.931 61.300 0.000 0.000 1.135 94 I CB 1.688 39.727 38.000 0.064 0.000 1.241 94 I HN 0.394 nan 8.210 nan 0.000 0.469 95 P HA 0.073 nan 4.420 nan 0.000 0.264 95 P C 1.025 178.304 177.300 -0.036 0.000 1.183 95 P CA 0.844 63.914 63.100 -0.050 0.000 0.763 95 P CB 0.700 32.374 31.700 -0.044 0.000 0.807 96 G N 2.138 110.905 108.800 -0.056 0.000 2.217 96 G HA2 -0.243 8.443 3.960 7.875 0.000 0.246 96 G HA3 -0.243 8.443 3.960 7.875 0.000 0.246 96 G C 0.966 175.851 174.900 -0.025 0.000 0.990 96 G CA 0.290 45.366 45.100 -0.040 0.000 0.627 96 G HN 0.517 nan 8.290 nan 0.000 0.522 97 K N -0.788 119.601 120.400 -0.017 0.000 2.703 97 K HA 0.229 9.274 4.320 7.875 0.000 0.196 97 K C 0.632 177.248 176.600 0.027 0.000 1.457 97 K CA 0.653 56.946 56.287 0.010 0.000 1.115 97 K CB 0.785 33.301 32.500 0.027 0.000 1.661 97 K HN 0.366 nan 8.250 nan 0.000 0.552 98 K N 0.700 121.112 120.400 0.020 0.000 2.471 98 K HA 0.525 9.570 4.320 7.875 0.000 0.252 98 K C 0.012 176.609 176.600 -0.005 0.000 0.938 98 K CA -0.070 56.243 56.287 0.044 0.000 0.796 98 K CB 1.927 34.474 32.500 0.078 0.000 1.161 98 K HN -0.017 nan 8.250 nan 0.000 0.425 99 A N 4.102 126.931 122.820 0.015 0.000 1.887 99 A HA 0.076 9.121 4.320 7.875 0.000 0.212 99 A C 0.524 178.068 177.584 -0.066 0.000 1.198 99 A CA 0.375 52.387 52.037 -0.041 0.000 0.628 99 A CB -0.060 18.964 19.000 0.040 0.000 0.847 99 A HN 0.468 nan 8.150 nan 0.000 0.449 100 V N 1.907 121.770 119.914 -0.084 0.000 2.740 100 V HA 0.317 9.162 4.120 7.875 0.000 0.303 100 V C -0.174 175.791 176.094 -0.214 0.000 1.054 100 V CA 0.306 62.427 62.300 -0.298 0.000 1.106 100 V CB 0.644 32.191 31.823 -0.459 0.000 0.957 100 V HN 0.710 nan 8.190 nan 0.000 0.486 101 E N 5.056 125.093 120.200 -0.271 0.000 2.367 101 E HA 0.829 9.904 4.350 7.875 0.000 0.273 101 E C -1.183 175.247 176.600 -0.284 0.000 0.903 101 E CA -0.757 55.513 56.400 -0.216 0.000 0.764 101 E CB 2.345 31.982 29.700 -0.104 0.000 1.252 101 E HN 0.759 nan 8.360 nan 0.000 0.446 102 S N 0.912 116.409 115.700 -0.337 0.000 2.636 102 S HA 0.672 9.867 4.470 7.875 0.000 0.268 102 S C -1.529 172.920 174.600 -0.251 0.000 1.159 102 S CA -1.026 57.052 58.200 -0.203 0.000 0.815 102 S CB 1.210 64.273 63.200 -0.230 0.000 1.130 102 S HN 0.632 nan 8.310 nan 0.000 0.471 103 F N 0.882 120.783 119.950 -0.082 0.000 2.562 103 F HA 0.696 9.951 4.527 7.881 0.000 0.319 103 F C -0.752 175.131 175.800 0.137 0.000 1.154 103 F CA -0.713 57.334 58.000 0.078 0.000 0.931 103 F CB 1.502 40.697 39.000 0.325 0.000 1.198 103 F HN 1.071 nan 8.300 nan 0.000 0.444 104 C N 8.034 127.072 119.300 -0.436 0.000 2.417 104 C HA 0.862 10.047 4.460 7.875 0.000 0.324 104 C C -1.316 173.385 174.990 -0.481 0.000 1.240 104 C CA -0.401 58.425 59.018 -0.320 0.000 1.632 104 C CB -0.171 27.485 27.740 -0.140 0.000 2.241 104 C HN 0.844 nan 8.230 nan 0.000 0.499 105 Y N 4.223 124.295 120.300 -0.379 0.000 2.553 105 Y HA 0.830 10.110 4.550 7.883 0.000 0.347 105 Y C -1.137 174.712 175.900 -0.086 0.000 1.019 105 Y CA -1.508 56.381 58.100 -0.351 0.000 1.032 105 Y CB 0.524 38.723 38.460 -0.435 0.000 1.284 105 Y HN 0.608 nan 8.280 nan 0.000 0.466 106 L N 1.413 122.620 121.223 -0.026 0.000 2.421 106 L HA 0.406 9.471 4.340 7.875 0.000 0.267 106 L C 0.166 176.752 176.870 -0.474 0.000 1.036 106 L CA -1.567 53.220 54.840 -0.088 0.000 0.829 106 L CB 0.778 42.858 42.059 0.035 0.000 1.437 106 L HN 0.770 nan 8.230 nan 0.000 0.488 107 N N 1.568 119.819 118.700 -0.748 0.000 2.160 107 N HA -0.093 9.372 4.740 7.875 0.000 0.283 107 N C -1.934 173.126 175.510 -0.751 0.000 1.363 107 N CA -0.475 51.895 53.050 -1.134 0.000 0.848 107 N CB 0.821 38.505 38.487 -1.338 0.000 1.127 107 N HN 0.254 nan 8.380 nan 0.000 0.493 108 P HA -0.058 nan 4.420 nan 0.000 0.223 108 P C 0.582 177.916 177.300 0.056 0.000 1.144 108 P CA 0.855 63.893 63.100 -0.103 0.000 0.783 108 P CB 0.277 31.971 31.700 -0.009 0.000 0.771 109 N N -1.255 117.480 118.700 0.059 0.000 2.512 109 N HA -0.038 9.427 4.740 7.875 0.000 0.183 109 N C 0.094 175.794 175.510 0.317 0.000 1.073 109 N CA 0.522 53.683 53.050 0.186 0.000 0.911 109 N CB -0.377 38.244 38.487 0.224 0.000 0.964 109 N HN 0.111 nan 8.380 nan 0.000 0.447 110 F N 2.123 122.085 119.950 0.021 0.000 2.552 110 F HA 0.073 9.321 4.527 7.867 0.000 0.342 110 F C 1.459 177.285 175.800 0.043 0.000 1.257 110 F CA -0.688 57.259 58.000 -0.087 0.000 1.058 110 F CB -1.167 37.758 39.000 -0.126 0.000 1.288 110 F HN -0.188 nan 8.300 nan 0.000 0.627 111 T N 0.421 115.153 114.554 0.295 0.000 2.940 111 T HA 0.455 9.531 4.350 7.875 0.000 0.288 111 T C -2.054 172.742 174.700 0.160 0.000 1.045 111 T CA -2.412 59.808 62.100 0.200 0.000 1.018 111 T CB 2.402 71.372 68.868 0.169 0.000 1.151 111 T HN 0.010 nan 8.240 nan 0.000 0.529 112 P HA -0.059 nan 4.420 nan 0.000 0.222 112 P C 0.601 177.944 177.300 0.071 0.000 1.142 112 P CA 1.234 64.378 63.100 0.074 0.000 0.788 112 P CB -0.087 31.648 31.700 0.060 0.000 0.767 113 D N -3.658 116.795 120.400 0.088 0.000 2.424 113 D HA -0.057 9.308 4.640 7.875 0.000 0.220 113 D C 0.325 176.671 176.300 0.077 0.000 1.150 113 D CA -0.400 53.638 54.000 0.063 0.000 0.831 113 D CB -1.128 39.696 40.800 0.039 0.000 0.981 113 D HN 0.155 nan 8.370 nan 0.000 0.500 114 H N 1.334 120.425 119.070 0.034 0.000 2.722 114 H HA 0.144 9.426 4.556 7.876 0.000 0.328 114 H C -1.670 173.639 175.328 -0.031 0.000 1.067 114 H CA -1.384 54.686 56.048 0.037 0.000 1.447 114 H CB 1.798 31.626 29.762 0.110 0.000 1.469 114 H HN -0.146 nan 8.280 nan 0.000 0.544 115 P HA -0.136 nan 4.420 nan 0.000 0.218 115 P C 1.466 178.760 177.300 -0.009 0.000 1.148 115 P CA 1.031 64.098 63.100 -0.055 0.000 0.822 115 P CB 0.400 32.019 31.700 -0.135 0.000 0.784 116 R N -0.928 119.642 120.500 0.116 0.000 2.115 116 R HA 0.033 9.098 4.340 7.875 0.000 0.226 116 R C 2.088 178.196 176.300 -0.320 0.000 1.100 116 R CA 0.871 56.787 56.100 -0.307 0.000 0.980 116 R CB -1.170 28.642 30.300 -0.813 0.000 0.875 116 R HN 0.255 nan 8.270 nan 0.000 0.445 117 I N 1.158 121.630 120.570 -0.162 0.000 2.233 117 I HA -0.192 8.703 4.170 7.875 0.000 0.243 117 I C 2.199 178.273 176.117 -0.072 0.000 1.093 117 I CA 1.122 62.345 61.300 -0.129 0.000 1.380 117 I CB -1.005 36.962 38.000 -0.053 0.000 1.067 117 I HN 0.094 nan 8.210 nan 0.000 0.413 118 Q N 0.656 120.437 119.800 -0.031 0.000 2.170 118 Q HA -0.072 8.993 4.340 7.875 0.000 0.203 118 Q C 2.136 178.103 176.000 -0.055 0.000 0.976 118 Q CA 1.604 57.388 55.803 -0.031 0.000 0.858 118 Q CB -0.323 28.405 28.738 -0.017 0.000 0.907 118 Q HN 0.539 nan 8.270 nan 0.000 0.433 119 A N 0.421 123.188 122.820 -0.089 0.000 2.251 119 A HA 0.008 9.053 4.320 7.875 0.000 0.209 119 A C 0.333 177.847 177.584 -0.116 0.000 1.187 119 A CA 0.047 52.024 52.037 -0.100 0.000 0.823 119 A CB 0.011 18.939 19.000 -0.120 0.000 0.846 119 A HN 0.321 nan 8.150 nan 0.000 0.486 120 K N 0.456 120.781 120.400 -0.125 0.000 3.096 120 K HA -0.121 8.924 4.320 7.875 0.000 0.266 120 K C -0.672 175.842 176.600 -0.144 0.000 1.043 120 K CA 0.913 57.133 56.287 -0.111 0.000 0.758 120 K CB -2.648 29.812 32.500 -0.067 0.000 1.260 120 K HN 0.493 nan 8.250 nan 0.000 0.481 121 T N 2.345 116.749 114.554 -0.250 0.000 2.870 121 T HA 0.215 9.290 4.350 7.875 0.000 0.300 121 T C -2.112 172.492 174.700 -0.161 0.000 0.989 121 T CA -1.055 60.847 62.100 -0.329 0.000 1.139 121 T CB 0.797 69.249 68.868 -0.693 0.000 0.920 121 T HN 0.006 nan 8.240 nan 0.000 0.537 122 P HA 0.002 nan 4.420 nan 0.000 0.264 122 P C 1.007 178.355 177.300 0.079 0.000 1.179 122 P CA 0.833 63.944 63.100 0.019 0.000 0.763 122 P CB 0.155 31.916 31.700 0.102 0.000 0.806 123 T N -1.417 113.160 114.554 0.037 0.000 7.013 123 T HA -0.260 8.815 4.350 7.875 0.000 0.288 123 T C 0.082 174.680 174.700 -0.170 0.000 2.146 123 T CA 1.055 63.139 62.100 -0.027 0.000 3.498 123 T CB -2.871 66.011 68.868 0.024 0.000 1.517 123 T HN 0.604 nan 8.240 nan 0.000 1.113 124 H N 1.951 120.919 119.070 -0.170 0.000 2.467 124 H HA 0.841 10.126 4.556 7.882 0.000 0.326 124 H C 0.256 175.439 175.328 -0.241 0.000 1.094 124 H CA -0.287 55.530 56.048 -0.385 0.000 1.253 124 H CB 1.143 30.435 29.762 -0.783 0.000 1.439 124 H HN 0.607 nan 8.280 nan 0.000 0.479 125 E N 1.252 121.442 120.200 -0.017 0.000 2.390 125 E HA 0.344 9.419 4.350 7.875 0.000 0.277 125 E C -1.032 175.633 176.600 0.108 0.000 0.939 125 E CA -1.012 55.403 56.400 0.026 0.000 0.769 125 E CB 2.866 32.583 29.700 0.028 0.000 1.251 125 E HN 0.198 nan 8.360 nan 0.000 0.450 126 V N 2.918 122.873 119.914 0.068 0.000 2.488 126 V HA 0.091 8.936 4.120 7.875 0.000 0.277 126 V C 0.242 176.363 176.094 0.044 0.000 1.046 126 V CA -0.728 61.634 62.300 0.103 0.000 0.986 126 V CB 0.539 32.415 31.823 0.088 0.000 0.989 126 V HN 0.575 nan 8.190 nan 0.000 0.475 127 N N 2.822 121.545 118.700 0.038 0.000 2.345 127 N HA 0.116 9.581 4.740 7.875 0.000 0.243 127 N C -0.224 175.134 175.510 -0.252 0.000 1.246 127 N CA 0.044 52.989 53.050 -0.174 0.000 0.863 127 N CB 1.200 39.545 38.487 -0.237 0.000 1.096 127 N HN 0.636 nan 8.380 nan 0.000 0.446 128 V N -0.911 118.764 119.914 -0.397 0.000 2.547 128 V HA 0.739 9.584 4.120 7.875 0.000 0.299 128 V C -0.743 175.115 176.094 -0.392 0.000 1.040 128 V CA -0.926 61.233 62.300 -0.235 0.000 0.913 128 V CB 0.967 32.749 31.823 -0.068 0.000 0.992 128 V HN 0.553 nan 8.190 nan 0.000 0.449 129 W N 2.603 124.028 121.300 0.209 0.000 2.882 129 W HA 0.764 10.150 4.660 7.876 0.000 0.345 129 W C -2.187 174.402 176.519 0.117 0.000 1.125 129 W CA -1.722 55.738 57.345 0.192 0.000 1.167 129 W CB 1.481 31.015 29.460 0.123 0.000 1.431 129 W HN 0.488 nan 8.180 nan 0.000 0.543 130 P HA 0.056 nan 4.420 nan 0.000 0.277 130 P C -0.754 176.669 177.300 0.206 0.000 1.271 130 P CA -0.247 62.940 63.100 0.145 0.000 0.795 130 P CB 0.681 32.298 31.700 -0.138 0.000 1.101 131 D N -0.411 120.101 120.400 0.188 0.000 2.450 131 D HA -0.067 9.298 4.640 7.875 0.000 0.247 131 D C 1.294 177.708 176.300 0.191 0.000 1.162 131 D CA 0.176 54.280 54.000 0.173 0.000 0.879 131 D CB 0.484 41.371 40.800 0.144 0.000 1.163 131 D HN 0.296 nan 8.370 nan 0.000 0.472 132 E N 2.028 122.314 120.200 0.144 0.000 2.171 132 E HA -0.234 8.841 4.350 7.875 0.000 0.197 132 E C 1.691 178.354 176.600 0.105 0.000 0.997 132 E CA 2.121 58.593 56.400 0.121 0.000 0.810 132 E CB -0.161 29.580 29.700 0.069 0.000 0.738 132 E HN 0.630 nan 8.360 nan 0.000 0.467 133 T N -2.294 112.310 114.554 0.083 0.000 3.014 133 T HA 0.023 9.098 4.350 7.875 0.000 0.263 133 T C 1.641 176.356 174.700 0.024 0.000 1.078 133 T CA 0.773 62.901 62.100 0.047 0.000 1.135 133 T CB -0.098 68.789 68.868 0.032 0.000 0.895 133 T HN 0.099 nan 8.240 nan 0.000 0.480 134 K N 0.241 120.669 120.400 0.045 0.000 2.243 134 K HA 0.057 9.102 4.320 7.875 0.000 0.201 134 K C 0.429 176.868 176.600 -0.269 0.000 1.051 134 K CA 0.647 56.892 56.287 -0.070 0.000 0.970 134 K CB 0.123 32.624 32.500 0.002 0.000 0.755 134 K HN 0.566 nan 8.250 nan 0.000 0.465 135 H N 0.928 120.023 119.070 0.041 0.000 2.379 135 H HA 0.194 9.476 4.556 7.876 0.000 0.229 135 H C -2.614 172.779 175.328 0.108 0.000 1.423 135 H CA -1.957 54.131 56.048 0.067 0.000 1.375 135 H CB 0.787 30.585 29.762 0.060 0.000 1.592 135 H HN 0.034 nan 8.280 nan 0.000 0.507 136 P HA -0.004 nan 4.420 nan 0.000 0.267 136 P C 1.243 178.612 177.300 0.116 0.000 1.205 136 P CA 1.108 64.266 63.100 0.097 0.000 0.765 136 P CB 1.022 32.749 31.700 0.044 0.000 0.828 137 G N 3.013 111.867 108.800 0.089 0.000 2.245 137 G HA2 -0.399 8.286 3.960 7.875 0.000 0.264 137 G HA3 -0.399 8.286 3.960 7.875 0.000 0.264 137 G C 0.668 175.637 174.900 0.115 0.000 0.985 137 G CA 0.365 45.507 45.100 0.070 0.000 0.625 137 G HN 0.496 nan 8.290 nan 0.000 0.536 138 F N 1.311 121.287 119.950 0.042 0.000 2.069 138 F HA -0.080 9.171 4.527 7.874 0.000 0.298 138 F C 2.681 178.435 175.800 -0.075 0.000 1.113 138 F CA 2.822 60.866 58.000 0.073 0.000 1.214 138 F CB -0.278 38.757 39.000 0.057 0.000 0.978 138 F HN 0.360 nan 8.300 nan 0.000 0.474 139 Q N -0.033 119.566 119.800 -0.334 0.000 2.124 139 Q HA -0.217 8.848 4.340 7.875 0.000 0.202 139 Q C 1.757 177.291 176.000 -0.776 0.000 0.977 139 Q CA 1.943 57.176 55.803 -0.949 0.000 0.850 139 Q CB -0.275 27.833 28.738 -1.049 0.000 0.901 139 Q HN 0.433 nan 8.270 nan 0.000 0.429 140 D N -0.003 120.163 120.400 -0.389 0.000 2.117 140 D HA -0.149 9.216 4.640 7.875 0.000 0.198 140 D C 1.631 177.813 176.300 -0.196 0.000 0.982 140 D CA 0.979 54.834 54.000 -0.242 0.000 0.828 140 D CB -0.405 40.332 40.800 -0.106 0.000 0.967 140 D HN 0.325 nan 8.370 nan 0.000 0.464 141 F N 1.925 121.709 119.950 -0.277 0.000 2.095 141 F HA -0.153 9.100 4.527 7.877 0.000 0.298 141 F C 2.105 177.770 175.800 -0.225 0.000 1.104 141 F CA 1.776 59.650 58.000 -0.210 0.000 1.232 141 F CB -0.430 38.451 39.000 -0.197 0.000 0.987 141 F HN -0.070 nan 8.300 nan 0.000 0.475 142 A N 0.204 122.386 122.820 -1.063 0.000 1.897 142 A HA -0.105 8.940 4.320 7.875 0.000 0.215 142 A C 2.144 179.443 177.584 -0.476 0.000 1.181 142 A CA 1.484 52.888 52.037 -1.055 0.000 0.620 142 A CB -0.871 17.407 19.000 -1.203 0.000 0.821 142 A HN 0.572 nan 8.150 nan 0.000 0.443 143 E N -0.898 119.017 120.200 -0.475 0.000 2.110 143 E HA -0.245 8.830 4.350 7.875 0.000 0.193 143 E C 2.221 178.759 176.600 -0.102 0.000 0.988 143 E CA 1.362 57.621 56.400 -0.234 0.000 0.804 143 E CB -0.091 29.472 29.700 -0.229 0.000 0.745 143 E HN 0.627 nan 8.360 nan 0.000 0.458 144 Q N 0.163 119.916 119.800 -0.079 0.000 2.123 144 Q HA -0.187 8.879 4.340 7.875 0.000 0.199 144 Q C 1.782 177.793 176.000 0.018 0.000 0.966 144 Q CA 1.285 57.119 55.803 0.052 0.000 0.845 144 Q CB -0.479 28.292 28.738 0.055 0.000 0.907 144 Q HN 0.367 nan 8.270 nan 0.000 0.439 145 Y N -0.216 119.945 120.300 -0.232 0.000 2.151 145 Y HA -0.311 8.964 4.550 7.875 0.000 0.284 145 Y C 1.983 177.753 175.900 -0.216 0.000 1.166 145 Y CA 2.037 59.998 58.100 -0.233 0.000 1.163 145 Y CB -0.756 37.456 38.460 -0.413 0.000 0.974 145 Y HN 0.321 nan 8.280 nan 0.000 0.511 146 Y N -1.040 119.012 120.300 -0.412 0.000 2.165 146 Y HA -0.313 8.961 4.550 7.873 0.000 0.286 146 Y C 1.826 177.302 175.900 -0.706 0.000 1.155 146 Y CA 2.164 59.864 58.100 -0.667 0.000 1.164 146 Y CB -0.788 37.298 38.460 -0.624 0.000 0.978 146 Y HN 0.219 nan 8.280 nan 0.000 0.513 147 W N -0.062 121.230 121.300 -0.014 0.000 2.518 147 W HA -0.078 9.307 4.660 7.876 0.000 0.273 147 W C 2.035 178.506 176.519 -0.081 0.000 1.247 147 W CA 0.397 57.722 57.345 -0.033 0.000 1.288 147 W CB -0.156 29.278 29.460 -0.042 0.000 1.107 147 W HN -0.010 nan 8.180 nan 0.000 0.586 148 D N 0.063 120.454 120.400 -0.015 0.000 2.084 148 D HA -0.184 9.181 4.640 7.875 0.000 0.194 148 D C 2.256 178.413 176.300 -0.238 0.000 0.990 148 D CA 1.351 55.304 54.000 -0.078 0.000 0.826 148 D CB -0.844 39.907 40.800 -0.082 0.000 0.971 148 D HN -0.013 nan 8.370 nan 0.000 0.453 149 V N 0.234 119.750 119.914 -0.664 0.000 2.809 149 V HA -0.145 8.700 4.120 7.875 0.000 0.256 149 V C 1.904 177.621 176.094 -0.629 0.000 1.080 149 V CA 0.909 62.698 62.300 -0.853 0.000 1.102 149 V CB -0.455 30.513 31.823 -1.425 0.000 0.705 149 V HN 0.070 nan 8.190 nan 0.000 0.475 150 F N 1.802 121.397 119.950 -0.592 0.000 2.134 150 F HA 0.011 9.264 4.527 7.877 0.000 0.299 150 F C 2.138 178.050 175.800 0.186 0.000 1.097 150 F CA 2.010 59.993 58.000 -0.029 0.000 1.264 150 F CB -0.865 38.188 39.000 0.089 0.000 1.001 150 F HN 0.205 nan 8.300 nan 0.000 0.479 151 G N 0.391 109.413 108.800 0.370 0.000 2.418 151 G HA2 -0.270 8.415 3.960 7.875 0.000 0.217 151 G HA3 -0.270 8.415 3.960 7.875 0.000 0.217 151 G C 1.570 176.634 174.900 0.273 0.000 1.158 151 G CA 0.943 46.258 45.100 0.357 0.000 0.771 151 G HN 0.429 nan 8.290 nan 0.000 0.545 152 L N 1.201 122.528 121.223 0.173 0.000 2.027 152 L HA 0.032 9.097 4.340 7.875 0.000 0.206 152 L C 2.868 179.745 176.870 0.011 0.000 1.074 152 L CA 2.413 57.348 54.840 0.159 0.000 0.745 152 L CB -0.760 41.270 42.059 -0.048 0.000 0.898 152 L HN 0.162 nan 8.230 nan 0.000 0.433 153 S N -0.729 114.957 115.700 -0.024 0.000 2.382 153 S HA -0.165 9.030 4.470 7.875 0.000 0.228 153 S C 1.989 176.524 174.600 -0.109 0.000 1.027 153 S CA 1.381 59.539 58.200 -0.069 0.000 0.991 153 S CB -0.394 62.790 63.200 -0.026 0.000 0.823 153 S HN 0.569 nan 8.310 nan 0.000 0.469 154 S N 1.715 117.410 115.700 -0.009 0.000 2.370 154 S HA -0.082 9.113 4.470 7.875 0.000 0.226 154 S C 2.284 176.873 174.600 -0.019 0.000 1.033 154 S CA 1.045 59.272 58.200 0.045 0.000 1.011 154 S CB -0.540 62.728 63.200 0.114 0.000 0.852 154 S HN 0.623 nan 8.310 nan 0.000 0.457 155 A N 1.597 124.337 122.820 -0.134 0.000 1.877 155 A HA -0.020 9.025 4.320 7.875 0.000 0.216 155 A C 2.130 179.623 177.584 -0.152 0.000 1.186 155 A CA 1.230 53.074 52.037 -0.322 0.000 0.620 155 A CB -0.858 17.545 19.000 -0.995 0.000 0.822 155 A HN 0.444 nan 8.150 nan 0.000 0.443 156 L N -0.552 120.630 121.223 -0.068 0.000 2.043 156 L HA -0.231 8.834 4.340 7.875 0.000 0.212 156 L C 2.553 179.547 176.870 0.207 0.000 1.075 156 L CA 1.272 56.164 54.840 0.087 0.000 0.752 156 L CB -0.631 41.523 42.059 0.159 0.000 0.891 156 L HN 0.382 nan 8.230 nan 0.000 0.432 157 L N -0.492 120.810 121.223 0.132 0.000 2.131 157 L HA -0.211 8.854 4.340 7.875 0.000 0.210 157 L C 2.592 179.657 176.870 0.325 0.000 1.092 157 L CA 1.233 56.200 54.840 0.212 0.000 0.759 157 L CB -0.445 41.652 42.059 0.063 0.000 0.903 157 L HN 0.251 nan 8.230 nan 0.000 0.435 158 K N 0.037 120.546 120.400 0.181 0.000 2.057 158 K HA -0.109 8.936 4.320 7.875 0.000 0.207 158 K C 2.184 178.872 176.600 0.148 0.000 1.049 158 K CA 1.256 57.635 56.287 0.153 0.000 0.931 158 K CB -0.481 32.052 32.500 0.054 0.000 0.714 158 K HN 0.378 nan 8.250 nan 0.000 0.440 159 G N 0.447 109.302 108.800 0.093 0.000 2.446 159 G HA2 -0.261 8.424 3.960 7.875 0.000 0.217 159 G HA3 -0.261 8.424 3.960 7.875 0.000 0.217 159 G C 1.205 176.147 174.900 0.070 0.000 1.168 159 G CA 0.852 45.963 45.100 0.018 0.000 0.771 159 G HN 0.231 nan 8.290 nan 0.000 0.551 160 Y N 1.219 121.625 120.300 0.178 0.000 2.274 160 Y HA 0.051 9.341 4.550 7.900 0.000 0.290 160 Y C 3.101 179.295 175.900 0.489 0.000 1.145 160 Y CA 0.939 59.216 58.100 0.295 0.000 1.203 160 Y CB -0.165 38.392 38.460 0.161 0.000 0.984 160 Y HN 0.278 nan 8.280 nan 0.000 0.533 161 A N -0.273 122.942 122.820 0.657 0.000 1.897 161 A HA -0.098 8.947 4.320 7.875 0.000 0.215 161 A C 2.186 179.878 177.584 0.180 0.000 1.181 161 A CA 1.211 53.513 52.037 0.442 0.000 0.620 161 A CB -0.938 18.260 19.000 0.329 0.000 0.821 161 A HN 0.447 nan 8.150 nan 0.000 0.443 162 L N -0.709 120.605 121.223 0.152 0.000 2.093 162 L HA -0.173 8.893 4.340 7.875 0.000 0.208 162 L C 3.040 179.957 176.870 0.078 0.000 1.085 162 L CA 0.943 55.824 54.840 0.068 0.000 0.755 162 L CB -0.506 41.580 42.059 0.045 0.000 0.904 162 L HN 0.445 nan 8.230 nan 0.000 0.435 163 A N -0.178 122.727 122.820 0.142 0.000 2.019 163 A HA -0.125 8.920 4.320 7.875 0.000 0.219 163 A C 2.025 179.744 177.584 0.225 0.000 1.164 163 A CA 1.327 53.471 52.037 0.177 0.000 0.644 163 A CB -0.440 18.686 19.000 0.210 0.000 0.805 163 A HN 0.424 nan 8.150 nan 0.000 0.449 164 L N -1.360 119.984 121.223 0.203 0.000 2.628 164 L HA 0.284 9.349 4.340 7.875 0.000 0.229 164 L C 1.411 178.251 176.870 -0.050 0.000 1.137 164 L CA 0.467 55.373 54.840 0.110 0.000 0.909 164 L CB 0.168 42.350 42.059 0.204 0.000 1.137 164 L HN 0.533 nan 8.230 nan 0.000 0.470 165 G N -0.082 108.684 108.800 -0.056 0.000 2.137 165 G HA2 -0.215 8.470 3.960 7.875 0.000 0.237 165 G HA3 -0.215 8.470 3.960 7.875 0.000 0.237 165 G C 0.208 174.977 174.900 -0.218 0.000 1.002 165 G CA -0.058 44.969 45.100 -0.120 0.000 0.702 165 G HN 0.156 nan 8.290 nan 0.000 0.515 166 K N 0.383 120.630 120.400 -0.256 0.000 2.211 166 K HA 0.549 9.594 4.320 7.875 0.000 0.237 166 K C 0.737 177.246 176.600 -0.151 0.000 1.002 166 K CA -0.524 55.549 56.287 -0.357 0.000 0.885 166 K CB 1.112 33.168 32.500 -0.740 0.000 1.136 166 K HN 0.542 nan 8.250 nan 0.000 0.448 167 E N -0.131 120.010 120.200 -0.098 0.000 2.392 167 E HA -0.023 9.052 4.350 7.875 0.000 0.259 167 E C 0.641 177.260 176.600 0.033 0.000 1.108 167 E CA 0.090 56.479 56.400 -0.018 0.000 0.916 167 E CB 0.320 30.018 29.700 -0.002 0.000 0.989 167 E HN 0.578 nan 8.360 nan 0.000 0.432 168 E N 1.425 121.653 120.200 0.047 0.000 2.338 168 E HA -0.176 8.899 4.350 7.875 0.000 0.197 168 E C 0.473 177.142 176.600 0.115 0.000 1.007 168 E CA 0.744 57.194 56.400 0.083 0.000 0.849 168 E CB -0.218 29.518 29.700 0.060 0.000 0.774 168 E HN 0.441 nan 8.360 nan 0.000 0.506 169 N N 0.006 118.761 118.700 0.090 0.000 2.322 169 N HA 0.010 9.475 4.740 7.875 0.000 0.194 169 N C 0.743 176.294 175.510 0.068 0.000 1.126 169 N CA 0.011 53.109 53.050 0.080 0.000 0.845 169 N CB -0.079 38.430 38.487 0.037 0.000 0.976 169 N HN 0.189 nan 8.380 nan 0.000 0.475 170 F N 1.105 120.996 119.950 -0.099 0.000 2.065 170 F HA -0.221 9.029 4.527 7.871 0.000 0.298 170 F C 1.444 177.133 175.800 -0.186 0.000 1.112 170 F CA 1.737 59.595 58.000 -0.237 0.000 1.212 170 F CB -0.133 38.590 39.000 -0.461 0.000 0.975 170 F HN -0.117 nan 8.300 nan 0.000 0.476 171 F N -0.189 119.888 119.950 0.212 0.000 2.262 171 F HA 0.200 9.457 4.527 7.882 0.000 0.292 171 F C 2.499 178.375 175.800 0.126 0.000 1.081 171 F CA 0.821 58.911 58.000 0.150 0.000 1.355 171 F CB -1.535 37.561 39.000 0.160 0.000 1.069 171 F HN -0.003 nan 8.300 nan 0.000 0.506 172 A N 1.202 124.193 122.820 0.285 0.000 1.972 172 A HA -0.187 8.858 4.320 7.875 0.000 0.219 172 A C 2.317 180.001 177.584 0.167 0.000 1.169 172 A CA 1.541 53.721 52.037 0.238 0.000 0.635 172 A CB -0.897 18.222 19.000 0.197 0.000 0.810 172 A HN 0.441 nan 8.150 nan 0.000 0.446 173 R N -0.980 119.526 120.500 0.010 0.000 2.211 173 R HA -0.179 8.886 4.340 7.875 0.000 0.240 173 R C 0.868 177.041 176.300 -0.212 0.000 1.144 173 R CA 1.827 57.839 56.100 -0.147 0.000 0.992 173 R CB -0.703 29.421 30.300 -0.294 0.000 0.869 173 R HN 0.660 nan 8.270 nan 0.000 0.462 174 H N -1.123 118.016 119.070 0.116 0.000 2.586 174 H HA 0.111 9.398 4.556 7.884 0.000 0.273 174 H C -0.629 174.829 175.328 0.217 0.000 0.997 174 H CA -0.147 55.975 56.048 0.122 0.000 1.177 174 H CB 0.301 30.102 29.762 0.066 0.000 1.471 174 H HN 0.086 nan 8.280 nan 0.000 0.538 175 F N 2.799 122.837 119.950 0.145 0.000 2.311 175 F HA 0.353 9.609 4.527 7.881 0.000 0.371 175 F C -0.532 175.465 175.800 0.328 0.000 1.083 175 F CA -0.962 57.127 58.000 0.148 0.000 1.113 175 F CB 0.307 39.309 39.000 0.003 0.000 1.349 175 F HN -0.281 nan 8.300 nan 0.000 0.470 176 K N 6.765 127.283 120.400 0.197 0.000 2.371 176 K HA 0.382 9.427 4.320 7.875 0.000 0.251 176 K C -2.216 174.442 176.600 0.096 0.000 0.934 176 K CA -1.874 54.522 56.287 0.182 0.000 0.798 176 K CB 2.224 34.811 32.500 0.145 0.000 1.204 176 K HN 0.130 nan 8.250 nan 0.000 0.427 177 P HA -0.172 nan 4.420 nan 0.000 0.218 177 P C 0.210 177.521 177.300 0.017 0.000 1.148 177 P CA 1.198 64.139 63.100 -0.265 0.000 0.822 177 P CB 0.285 31.596 31.700 -0.648 0.000 0.784 178 D N -0.725 119.706 120.400 0.052 0.000 2.269 178 D HA -0.104 9.261 4.640 7.875 0.000 0.208 178 D C 0.811 177.347 176.300 0.393 0.000 0.963 178 D CA 1.294 55.400 54.000 0.178 0.000 0.864 178 D CB -0.033 40.832 40.800 0.109 0.000 0.936 178 D HN 0.384 nan 8.370 nan 0.000 0.505 179 D N -1.262 119.346 120.400 0.347 0.000 2.497 179 D HA -0.063 9.302 4.640 7.875 0.000 0.256 179 D C 0.345 176.905 176.300 0.432 0.000 1.273 179 D CA -0.166 54.135 54.000 0.502 0.000 0.812 179 D CB -0.590 40.467 40.800 0.429 0.000 1.190 179 D HN -0.235 nan 8.370 nan 0.000 0.524 180 T N 0.962 115.686 114.554 0.283 0.000 2.928 180 T HA 0.170 9.245 4.350 7.875 0.000 0.305 180 T C 1.097 175.939 174.700 0.237 0.000 1.035 180 T CA -0.119 62.139 62.100 0.263 0.000 1.145 180 T CB 0.321 69.350 68.868 0.269 0.000 0.963 180 T HN 0.153 nan 8.240 nan 0.000 0.545 181 L N 4.048 125.398 121.223 0.212 0.000 2.645 181 L HA 0.325 9.390 4.340 7.875 0.000 0.234 181 L C 1.538 178.480 176.870 0.121 0.000 1.165 181 L CA -0.530 54.417 54.840 0.178 0.000 0.944 181 L CB -0.682 41.466 42.059 0.148 0.000 1.149 181 L HN 0.716 nan 8.230 nan 0.000 0.446 182 A N 0.371 123.264 122.820 0.122 0.000 2.483 182 A HA 0.376 9.421 4.320 7.875 0.000 0.238 182 A C 0.541 178.165 177.584 0.066 0.000 1.070 182 A CA 0.129 52.139 52.037 -0.044 0.000 0.770 182 A CB 0.201 19.065 19.000 -0.225 0.000 1.008 182 A HN 0.354 nan 8.150 nan 0.000 0.497 183 S N 0.492 116.176 115.700 -0.026 0.000 2.568 183 S HA 0.726 9.922 4.470 7.875 0.000 0.293 183 S C -0.751 173.883 174.600 0.057 0.000 1.089 183 S CA -0.732 57.515 58.200 0.079 0.000 0.945 183 S CB 1.570 64.830 63.200 0.100 0.000 1.077 183 S HN 0.807 nan 8.310 nan 0.000 0.485 184 V N 1.764 121.617 119.914 -0.102 0.000 2.513 184 V HA 0.624 9.469 4.120 7.875 0.000 0.299 184 V C -0.732 175.277 176.094 -0.140 0.000 1.035 184 V CA -0.632 61.579 62.300 -0.149 0.000 0.889 184 V CB 1.649 33.178 31.823 -0.491 0.000 0.988 184 V HN 0.845 nan 8.190 nan 0.000 0.440 185 V N 5.893 125.810 119.914 0.005 0.000 2.444 185 V HA 0.440 9.285 4.120 7.875 0.000 0.294 185 V C -0.315 175.863 176.094 0.139 0.000 1.022 185 V CA -0.515 61.806 62.300 0.036 0.000 0.850 185 V CB 1.751 33.588 31.823 0.023 0.000 0.992 185 V HN 0.649 nan 8.190 nan 0.000 0.426 186 L N 6.354 127.731 121.223 0.256 0.000 2.288 186 L HA 0.538 9.603 4.340 7.875 0.000 0.283 186 L C -0.461 176.670 176.870 0.435 0.000 1.072 186 L CA -0.034 55.028 54.840 0.371 0.000 0.862 186 L CB 0.328 42.650 42.059 0.438 0.000 1.245 186 L HN 0.496 nan 8.230 nan 0.000 0.432 187 I N 3.393 124.139 120.570 0.295 0.000 2.336 187 I HA 0.377 9.272 4.170 7.875 0.000 0.292 187 I C 0.287 176.418 176.117 0.023 0.000 0.991 187 I CA -0.421 60.932 61.300 0.088 0.000 1.227 187 I CB 1.548 39.549 38.000 0.002 0.000 1.366 187 I HN 0.566 nan 8.210 nan 0.000 0.466 188 R N 6.093 126.393 120.500 -0.333 0.000 2.295 188 R HA 0.395 9.460 4.340 7.875 0.000 0.324 188 R C -1.756 174.371 176.300 -0.288 0.000 0.968 188 R CA -0.507 55.382 56.100 -0.351 0.000 0.837 188 R CB 0.841 30.703 30.300 -0.730 0.000 1.133 188 R HN 0.468 nan 8.270 nan 0.000 0.450 189 Y N 6.226 126.514 120.300 -0.019 0.000 2.353 189 Y HA 0.353 9.626 4.550 7.872 0.000 0.340 189 Y C -1.832 174.105 175.900 0.060 0.000 0.972 189 Y CA -2.074 56.051 58.100 0.042 0.000 1.157 189 Y CB 1.581 40.084 38.460 0.071 0.000 1.157 189 Y HN 0.525 nan 8.280 nan 0.000 0.495 190 P HA 0.097 nan 4.420 nan 0.000 0.285 190 P C -1.417 176.021 177.300 0.231 0.000 1.269 190 P CA -0.587 62.597 63.100 0.141 0.000 0.844 190 P CB 1.432 33.148 31.700 0.026 0.000 1.094 191 Y N 2.156 122.522 120.300 0.110 0.000 2.336 191 Y HA 0.507 9.782 4.550 7.875 0.000 0.335 191 Y C -0.997 174.964 175.900 0.103 0.000 1.046 191 Y CA -0.019 58.161 58.100 0.134 0.000 1.198 191 Y CB 0.326 38.833 38.460 0.078 0.000 1.182 191 Y HN 0.162 nan 8.280 nan 0.000 0.502 192 L N 6.105 126.977 121.223 -0.584 0.000 2.431 192 L HA 0.397 9.462 4.340 7.875 0.000 0.266 192 L C -1.563 175.024 176.870 -0.471 0.000 0.978 192 L CA -0.859 53.712 54.840 -0.448 0.000 0.822 192 L CB 2.211 43.998 42.059 -0.453 0.000 1.310 192 L HN 0.590 nan 8.230 nan 0.000 0.409 193 D N 3.480 123.714 120.400 -0.277 0.000 2.602 193 D HA 0.477 9.842 4.640 7.875 0.000 0.245 193 D C -2.271 174.016 176.300 -0.022 0.000 1.325 193 D CA -0.818 53.120 54.000 -0.104 0.000 0.952 193 D CB 1.720 42.521 40.800 0.002 0.000 1.317 193 D HN 0.239 nan 8.370 nan 0.000 0.577 194 P HA 0.242 nan 4.420 nan 0.000 0.276 194 P C -1.087 176.230 177.300 0.029 0.000 1.244 194 P CA -0.430 62.689 63.100 0.030 0.000 0.801 194 P CB 0.528 32.247 31.700 0.031 0.000 1.006 195 Y N 2.802 123.096 120.300 -0.010 0.000 2.336 195 Y HA 0.222 9.496 4.550 7.874 0.000 0.335 195 Y C -1.586 174.297 175.900 -0.029 0.000 1.046 195 Y CA -1.991 56.118 58.100 0.016 0.000 1.198 195 Y CB 0.444 39.001 38.460 0.163 0.000 1.182 195 Y HN 0.294 nan 8.280 nan 0.000 0.502 196 P HA 0.044 nan 4.420 nan 0.000 0.261 196 P C 0.202 177.551 177.300 0.082 0.000 1.203 196 P CA 0.739 63.840 63.100 0.003 0.000 0.767 196 P CB 0.874 32.525 31.700 -0.081 0.000 0.785 197 E N 3.742 123.949 120.200 0.012 0.000 2.110 197 E HA -0.178 8.897 4.350 7.875 0.000 0.193 197 E C 2.069 178.655 176.600 -0.024 0.000 0.988 197 E CA 1.726 58.102 56.400 -0.040 0.000 0.804 197 E CB -0.985 28.683 29.700 -0.053 0.000 0.745 197 E HN 0.617 nan 8.360 nan 0.000 0.458 198 A N 0.316 123.137 122.820 0.002 0.000 2.125 198 A HA 0.355 9.400 4.320 7.875 0.000 0.219 198 A C 2.583 180.193 177.584 0.043 0.000 1.156 198 A CA 1.761 53.805 52.037 0.013 0.000 0.671 198 A CB -0.320 18.690 19.000 0.016 0.000 0.794 198 A HN 0.988 nan 8.150 nan 0.000 0.459 199 A N -0.896 121.974 122.820 0.084 0.000 2.218 199 A HA 0.450 9.495 4.320 7.875 0.000 0.209 199 A C 0.640 178.321 177.584 0.161 0.000 1.168 199 A CA 0.064 52.201 52.037 0.168 0.000 0.804 199 A CB -0.202 18.953 19.000 0.258 0.000 0.834 199 A HN 0.417 nan 8.150 nan 0.000 0.482 200 I N 0.298 120.873 120.570 0.009 0.000 2.404 200 I HA 0.312 9.207 4.170 7.875 0.000 0.293 200 I C -0.576 175.491 176.117 -0.082 0.000 0.992 200 I CA -0.611 60.613 61.300 -0.126 0.000 1.149 200 I CB 1.974 39.690 38.000 -0.473 0.000 1.315 200 I HN -0.025 nan 8.210 nan 0.000 0.446 201 K N 3.561 123.937 120.400 -0.039 0.000 2.164 201 K HA 0.566 9.611 4.320 7.875 0.000 0.258 201 K C -0.732 175.845 176.600 -0.037 0.000 0.951 201 K CA -0.590 55.680 56.287 -0.029 0.000 0.844 201 K CB 1.853 34.348 32.500 -0.008 0.000 1.099 201 K HN 0.426 nan 8.250 nan 0.000 0.435 202 T N 1.741 116.274 114.554 -0.035 0.000 2.758 202 T HA 0.450 9.525 4.350 7.875 0.000 0.285 202 T C -0.263 174.430 174.700 -0.011 0.000 0.981 202 T CA -0.691 61.392 62.100 -0.029 0.000 0.965 202 T CB 1.251 70.098 68.868 -0.035 0.000 0.927 202 T HN 0.663 nan 8.240 nan 0.000 0.448 203 A N 2.477 125.290 122.820 -0.011 0.000 2.332 203 A HA 0.684 9.730 4.320 7.875 0.000 0.258 203 A C 1.792 179.380 177.584 0.007 0.000 1.087 203 A CA -0.051 51.985 52.037 -0.002 0.000 0.802 203 A CB -0.183 18.792 19.000 -0.042 0.000 1.042 203 A HN 1.009 nan 8.150 nan 0.000 0.489 204 A N 0.777 123.612 122.820 0.025 0.000 1.958 204 A HA -0.226 8.819 4.320 7.875 0.000 0.221 204 A C 1.427 179.021 177.584 0.016 0.000 1.178 204 A CA 2.401 54.452 52.037 0.023 0.000 0.642 204 A CB -0.718 18.300 19.000 0.030 0.000 0.816 204 A HN 0.964 nan 8.150 nan 0.000 0.453 205 D N -2.486 117.923 120.400 0.016 0.000 2.328 205 D HA 0.304 9.669 4.640 7.875 0.000 0.226 205 D C 1.142 177.446 176.300 0.008 0.000 1.066 205 D CA 1.027 55.039 54.000 0.019 0.000 0.861 205 D CB -0.499 40.325 40.800 0.040 0.000 0.912 205 D HN 0.849 nan 8.370 nan 0.000 0.521 206 G N -0.474 108.327 108.800 0.000 0.000 2.241 206 G HA2 -0.276 8.409 3.960 7.875 0.000 0.244 206 G HA3 -0.276 8.409 3.960 7.875 0.000 0.244 206 G C 0.494 175.392 174.900 -0.004 0.000 0.998 206 G CA 0.297 45.396 45.100 -0.002 0.000 0.621 206 G HN 0.480 nan 8.290 nan 0.000 0.519 207 T N 2.385 116.932 114.554 -0.011 0.000 2.888 207 T HA 0.409 9.484 4.350 7.875 0.000 0.301 207 T C 0.510 175.210 174.700 0.001 0.000 1.001 207 T CA 0.303 62.398 62.100 -0.008 0.000 1.147 207 T CB 1.162 70.002 68.868 -0.046 0.000 0.931 207 T HN 0.371 nan 8.240 nan 0.000 0.541 208 K N 3.028 123.453 120.400 0.041 0.000 2.297 208 K HA 0.434 9.479 4.320 7.875 0.000 0.286 208 K C -0.427 176.243 176.600 0.117 0.000 1.053 208 K CA -0.268 56.050 56.287 0.052 0.000 0.940 208 K CB 0.571 33.112 32.500 0.068 0.000 1.019 208 K HN 0.452 nan 8.250 nan 0.000 0.475 209 L N 1.310 122.585 121.223 0.087 0.000 2.370 209 L HA 0.262 9.327 4.340 7.875 0.000 0.266 209 L C 0.853 177.836 176.870 0.189 0.000 1.002 209 L CA -0.532 54.382 54.840 0.122 0.000 0.818 209 L CB 2.116 44.211 42.059 0.060 0.000 1.325 209 L HN 0.622 nan 8.230 nan 0.000 0.418 210 S N 1.108 116.957 115.700 0.249 0.000 2.421 210 S HA 0.181 9.376 4.470 7.875 0.000 0.224 210 S C -0.279 174.565 174.600 0.405 0.000 1.035 210 S CA 0.670 59.079 58.200 0.349 0.000 0.953 210 S CB 0.207 63.630 63.200 0.371 0.000 0.810 210 S HN 0.413 nan 8.310 nan 0.000 0.497 211 F N 1.898 121.943 119.950 0.158 0.000 2.573 211 F HA 0.400 9.646 4.527 7.865 0.000 0.316 211 F C -0.193 175.677 175.800 0.116 0.000 1.148 211 F CA -1.035 57.045 58.000 0.134 0.000 0.940 211 F CB 1.149 40.253 39.000 0.172 0.000 1.214 211 F HN -0.178 nan 8.300 nan 0.000 0.448 212 E N 4.101 124.083 120.200 -0.364 0.000 2.416 212 E HA -0.034 9.041 4.350 7.875 0.000 0.254 212 E C -0.335 176.209 176.600 -0.092 0.000 1.241 212 E CA -0.124 56.146 56.400 -0.217 0.000 0.969 212 E CB 0.420 29.933 29.700 -0.313 0.000 0.999 212 E HN 0.670 nan 8.360 nan 0.000 0.481 213 W N 2.554 123.848 121.300 -0.011 0.000 2.170 213 W HA 0.144 9.526 4.660 7.871 0.000 0.342 213 W C -0.073 176.495 176.519 0.082 0.000 1.294 213 W CA -0.046 57.330 57.345 0.051 0.000 1.246 213 W CB -0.211 29.322 29.460 0.122 0.000 1.156 213 W HN 0.489 nan 8.180 nan 0.000 0.572 214 H N -0.676 118.439 119.070 0.074 0.000 2.987 214 H HA 0.387 9.661 4.556 7.863 0.000 0.316 214 H C -1.670 173.673 175.328 0.024 0.000 1.380 214 H CA -0.904 55.075 56.048 -0.115 0.000 1.160 214 H CB 0.874 30.545 29.762 -0.150 0.000 1.865 214 H HN 0.548 nan 8.280 nan 0.000 0.521 215 E N 0.972 121.277 120.200 0.174 0.000 2.214 215 E HA 0.194 9.269 4.350 7.875 0.000 0.274 215 E C -0.858 175.927 176.600 0.307 0.000 0.977 215 E CA -0.933 55.589 56.400 0.203 0.000 0.827 215 E CB 1.405 31.231 29.700 0.211 0.000 1.130 215 E HN 0.359 nan 8.360 nan 0.000 0.394 216 D N 1.107 121.735 120.400 0.381 0.000 2.382 216 D HA 0.075 9.440 4.640 7.875 0.000 0.245 216 D C -0.606 175.816 176.300 0.204 0.000 1.120 216 D CA -0.126 54.083 54.000 0.349 0.000 0.890 216 D CB 1.173 42.216 40.800 0.406 0.000 1.201 216 D HN 0.008 nan 8.370 nan 0.000 0.433 217 V N 2.658 122.606 119.914 0.057 0.000 2.339 217 V HA 0.433 9.278 4.120 7.875 0.000 0.261 217 V C 0.206 176.375 176.094 0.126 0.000 1.058 217 V CA 0.061 62.382 62.300 0.035 0.000 0.897 217 V CB -0.311 31.377 31.823 -0.226 0.000 1.052 217 V HN 0.751 nan 8.190 nan 0.000 0.480 218 S N 3.807 119.715 115.700 0.346 0.000 2.688 218 S HA 0.351 9.547 4.470 7.875 0.000 0.269 218 S C -0.312 174.436 174.600 0.246 0.000 1.060 218 S CA -0.583 57.797 58.200 0.300 0.000 0.844 218 S CB 1.383 64.730 63.200 0.244 0.000 1.095 218 S HN 0.319 nan 8.310 nan 0.000 0.466 219 L N 1.231 122.516 121.223 0.104 0.000 2.034 219 L HA 0.547 9.612 4.340 7.875 0.000 0.203 219 L C 0.696 177.448 176.870 -0.197 0.000 1.074 219 L CA 1.838 56.656 54.840 -0.037 0.000 0.748 219 L CB -0.562 41.382 42.059 -0.192 0.000 0.905 219 L HN 0.861 nan 8.230 nan 0.000 0.439 220 I N -4.745 115.667 120.570 -0.263 0.000 3.145 220 I HA 0.504 9.399 4.170 7.875 0.000 0.313 220 I C -0.979 175.047 176.117 -0.151 0.000 1.122 220 I CA -0.622 60.515 61.300 -0.272 0.000 0.987 220 I CB 2.073 39.820 38.000 -0.422 0.000 1.236 220 I HN -0.198 nan 8.210 nan 0.000 0.453 221 T N 2.476 116.958 114.554 -0.121 0.000 2.824 221 T HA 0.568 9.643 4.350 7.875 0.000 0.282 221 T C -0.719 173.910 174.700 -0.118 0.000 0.993 221 T CA -0.441 61.603 62.100 -0.094 0.000 0.967 221 T CB 1.948 70.826 68.868 0.015 0.000 0.960 221 T HN 0.429 nan 8.240 nan 0.000 0.441 222 V N 4.549 124.410 119.914 -0.088 0.000 2.325 222 V HA 0.482 9.327 4.120 7.875 0.000 0.280 222 V C -0.785 175.418 176.094 0.182 0.000 1.016 222 V CA -0.736 61.584 62.300 0.033 0.000 0.818 222 V CB 1.030 32.869 31.823 0.026 0.000 1.019 222 V HN 0.674 nan 8.190 nan 0.000 0.434 223 L N 5.689 127.041 121.223 0.214 0.000 2.333 223 L HA 0.636 9.701 4.340 7.875 0.000 0.280 223 L C -1.121 175.832 176.870 0.138 0.000 1.004 223 L CA -0.423 54.513 54.840 0.160 0.000 0.820 223 L CB 1.538 43.618 42.059 0.034 0.000 1.247 223 L HN 0.588 nan 8.230 nan 0.000 0.416 224 Y N 4.360 124.637 120.300 -0.039 0.000 2.330 224 Y HA 0.647 9.920 4.550 7.873 0.000 0.336 224 Y C -0.728 175.129 175.900 -0.072 0.000 1.036 224 Y CA -0.120 57.827 58.100 -0.255 0.000 1.125 224 Y CB 1.137 39.344 38.460 -0.422 0.000 1.194 224 Y HN 0.687 nan 8.280 nan 0.000 0.469 225 Q N 3.505 122.769 119.800 -0.894 0.000 2.389 225 Q HA 0.395 9.460 4.340 7.875 0.000 0.277 225 Q C -0.755 174.843 176.000 -0.670 0.000 1.082 225 Q CA -1.156 54.340 55.803 -0.512 0.000 0.810 225 Q CB 2.305 30.909 28.738 -0.224 0.000 1.374 225 Q HN 0.847 nan 8.270 nan 0.000 0.422 226 S N 0.322 115.857 115.700 -0.274 0.000 2.626 226 S HA 0.108 9.303 4.470 7.875 0.000 0.257 226 S C 0.177 174.693 174.600 -0.140 0.000 1.288 226 S CA -0.515 57.598 58.200 -0.144 0.000 0.980 226 S CB 0.274 63.483 63.200 0.015 0.000 0.975 226 S HN 0.689 nan 8.310 nan 0.000 0.577 227 N N -0.199 118.450 118.700 -0.085 0.000 3.245 227 N HA 0.389 9.854 4.740 7.875 0.000 0.296 227 N C -1.568 173.897 175.510 -0.074 0.000 1.254 227 N CA -0.187 52.811 53.050 -0.087 0.000 1.190 227 N CB -0.185 38.261 38.487 -0.067 0.000 1.460 227 N HN 0.434 nan 8.380 nan 0.000 0.538 228 V N 1.687 121.550 119.914 -0.084 0.000 2.447 228 V HA 0.224 9.069 4.120 7.875 0.000 0.292 228 V C -0.176 175.857 176.094 -0.102 0.000 1.021 228 V CA -0.983 61.264 62.300 -0.089 0.000 0.850 228 V CB 1.534 33.304 31.823 -0.088 0.000 1.005 228 V HN 0.349 nan 8.190 nan 0.000 0.426 229 Q N 3.886 123.630 119.800 -0.093 0.000 2.255 229 Q HA 0.088 9.153 4.340 7.875 0.000 0.280 229 Q C 0.463 176.398 176.000 -0.108 0.000 1.068 229 Q CA 0.960 56.711 55.803 -0.086 0.000 0.911 229 Q CB 0.791 29.488 28.738 -0.069 0.000 1.157 229 Q HN 1.067 nan 8.270 nan 0.000 0.380 230 N N 2.736 121.372 118.700 -0.107 0.000 2.026 230 N HA 0.100 9.565 4.740 7.875 0.000 0.239 230 N C -0.335 175.127 175.510 -0.079 0.000 1.283 230 N CA -0.253 52.725 53.050 -0.121 0.000 0.816 230 N CB -0.002 38.374 38.487 -0.185 0.000 1.263 230 N HN 0.314 nan 8.380 nan 0.000 0.470 231 L N 1.383 122.559 121.223 -0.078 0.000 2.417 231 L HA 0.369 9.434 4.340 7.875 0.000 0.268 231 L C -0.222 176.613 176.870 -0.059 0.000 1.158 231 L CA -0.129 54.673 54.840 -0.062 0.000 0.819 231 L CB 1.193 43.168 42.059 -0.139 0.000 1.112 231 L HN 0.310 nan 8.230 nan 0.000 0.458 232 Q N 1.518 121.327 119.800 0.014 0.000 2.397 232 Q HA 0.554 9.619 4.340 7.875 0.000 0.275 232 Q C -1.394 174.729 176.000 0.205 0.000 1.090 232 Q CA -0.622 55.234 55.803 0.088 0.000 0.809 232 Q CB 3.483 32.308 28.738 0.145 0.000 1.362 232 Q HN 0.416 nan 8.270 nan 0.000 0.431 233 V N 1.279 121.284 119.914 0.152 0.000 2.581 233 V HA 0.368 9.213 4.120 7.875 0.000 0.303 233 V C -0.902 175.200 176.094 0.015 0.000 1.041 233 V CA -0.447 61.951 62.300 0.163 0.000 0.907 233 V CB 1.887 33.757 31.823 0.078 0.000 0.994 233 V HN 0.843 nan 8.190 nan 0.000 0.442 234 E N 3.659 123.740 120.200 -0.199 0.000 2.259 234 E HA 0.521 9.596 4.350 7.875 0.000 0.281 234 E C -0.289 176.131 176.600 -0.298 0.000 1.027 234 E CA -0.254 55.748 56.400 -0.663 0.000 0.838 234 E CB 1.121 30.355 29.700 -0.776 0.000 1.066 234 E HN 0.965 nan 8.360 nan 0.000 0.401 235 T N 0.458 114.842 114.554 -0.284 0.000 2.910 235 T HA 0.550 9.625 4.350 7.875 0.000 0.287 235 T C 1.043 175.648 174.700 -0.158 0.000 1.050 235 T CA -0.193 61.815 62.100 -0.155 0.000 1.011 235 T CB 1.443 70.257 68.868 -0.090 0.000 1.195 235 T HN 0.385 nan 8.240 nan 0.000 0.540 236 A N 0.414 123.172 122.820 -0.104 0.000 2.032 236 A HA 0.218 9.263 4.320 7.875 0.000 0.221 236 A C 2.246 179.783 177.584 -0.077 0.000 1.165 236 A CA 1.815 53.799 52.037 -0.088 0.000 0.645 236 A CB -1.336 17.628 19.000 -0.060 0.000 0.807 236 A HN 1.367 nan 8.150 nan 0.000 0.453 237 A N -1.675 121.104 122.820 -0.069 0.000 2.307 237 A HA 0.508 9.553 4.320 7.875 0.000 0.218 237 A C 1.228 178.787 177.584 -0.042 0.000 1.228 237 A CA 1.085 53.095 52.037 -0.045 0.000 0.857 237 A CB -0.955 18.027 19.000 -0.029 0.000 0.897 237 A HN 2.082 nan 8.150 nan 0.000 0.495 238 G N -1.627 107.123 108.800 -0.084 0.000 2.483 238 G HA2 -0.058 8.627 3.960 7.875 0.000 0.521 238 G HA3 -0.058 8.627 3.960 7.875 0.000 0.521 238 G C -0.643 174.193 174.900 -0.106 0.000 1.278 238 G CA -0.753 44.310 45.100 -0.061 0.000 0.965 238 G HN 0.278 nan 8.290 nan 0.000 0.504 239 Y N 1.356 121.651 120.300 -0.009 0.000 2.346 239 Y HA 0.492 9.766 4.550 7.872 0.000 0.330 239 Y C 1.358 177.255 175.900 -0.004 0.000 1.178 239 Y CA 0.531 58.631 58.100 0.000 0.000 1.331 239 Y CB 0.960 39.426 38.460 0.010 0.000 1.253 239 Y HN 0.524 nan 8.280 nan 0.000 0.529 240 Q N 2.117 121.993 119.800 0.126 0.000 2.342 240 Q HA 0.250 9.315 4.340 7.875 0.000 0.267 240 Q C -1.360 174.669 176.000 0.049 0.000 1.038 240 Q CA -1.229 54.613 55.803 0.065 0.000 0.832 240 Q CB 1.848 30.598 28.738 0.019 0.000 1.323 240 Q HN 0.555 nan 8.270 nan 0.000 0.448 241 D N 1.947 122.360 120.400 0.022 0.000 2.390 241 D HA 0.181 9.546 4.640 7.875 0.000 0.249 241 D C -0.433 175.840 176.300 -0.046 0.000 1.144 241 D CA 0.391 54.385 54.000 -0.010 0.000 0.880 241 D CB 0.815 41.610 40.800 -0.009 0.000 1.182 241 D HN 0.346 nan 8.370 nan 0.000 0.451 242 I N 1.963 122.476 120.570 -0.095 0.000 2.321 242 I HA 0.169 9.064 4.170 7.875 0.000 0.291 242 I C 1.078 177.165 176.117 -0.050 0.000 0.998 242 I CA -0.528 60.693 61.300 -0.132 0.000 1.227 242 I CB 1.103 38.906 38.000 -0.329 0.000 1.368 242 I HN 0.331 nan 8.210 nan 0.000 0.466 243 E N 5.077 125.288 120.200 0.019 0.000 2.366 243 E HA 0.643 9.718 4.350 7.875 0.000 0.266 243 E C -0.003 176.650 176.600 0.089 0.000 1.051 243 E CA -0.341 56.081 56.400 0.038 0.000 0.884 243 E CB 1.011 30.733 29.700 0.035 0.000 1.006 243 E HN 0.778 nan 8.360 nan 0.000 0.417 244 A N 1.430 124.254 122.820 0.006 0.000 2.304 244 A HA 0.571 9.616 4.320 7.875 0.000 0.271 244 A C -0.208 177.287 177.584 -0.149 0.000 1.091 244 A CA 0.028 52.050 52.037 -0.025 0.000 0.812 244 A CB 0.757 19.712 19.000 -0.075 0.000 1.056 244 A HN 0.672 nan 8.150 nan 0.000 0.489 245 D N 0.602 120.834 120.400 -0.281 0.000 2.365 245 D HA 0.159 9.524 4.640 7.875 0.000 0.235 245 D C -0.895 175.209 176.300 -0.327 0.000 1.368 245 D CA -0.336 53.410 54.000 -0.423 0.000 1.001 245 D CB 0.967 41.210 40.800 -0.927 0.000 1.364 245 D HN 0.488 nan 8.370 nan 0.000 0.577 246 D N 1.412 121.690 120.400 -0.204 0.000 2.323 246 D HA -0.045 9.320 4.640 7.875 0.000 0.239 246 D C 1.259 177.613 176.300 0.089 0.000 1.129 246 D CA 0.241 54.143 54.000 -0.163 0.000 0.865 246 D CB -0.002 40.753 40.800 -0.075 0.000 0.913 246 D HN 0.306 nan 8.370 nan 0.000 0.517 247 T N -4.696 109.881 114.554 0.039 0.000 2.971 247 T HA 0.354 9.429 4.350 7.875 0.000 0.252 247 T C 1.041 175.911 174.700 0.283 0.000 1.022 247 T CA 0.039 62.234 62.100 0.160 0.000 0.980 247 T CB 0.430 69.343 68.868 0.075 0.000 1.044 247 T HN 0.122 nan 8.240 nan 0.000 0.501 248 G N -0.400 108.477 108.800 0.127 0.000 2.597 248 G HA2 0.604 9.289 3.960 7.875 0.000 0.317 248 G HA3 0.604 9.289 3.960 7.875 0.000 0.317 248 G C -1.771 173.237 174.900 0.180 0.000 1.230 248 G CA -1.050 44.211 45.100 0.268 0.000 0.996 248 G HN 0.295 nan 8.290 nan 0.000 0.490 249 Y N -0.511 119.965 120.300 0.293 0.000 2.331 249 Y HA 0.399 9.673 4.550 7.873 0.000 0.338 249 Y C 0.188 176.198 175.900 0.184 0.000 0.992 249 Y CA -0.534 57.681 58.100 0.191 0.000 1.121 249 Y CB 2.029 40.513 38.460 0.041 0.000 1.184 249 Y HN 0.376 nan 8.280 nan 0.000 0.469 250 L N 5.769 127.093 121.223 0.168 0.000 2.313 250 L HA 0.382 9.447 4.340 7.875 0.000 0.282 250 L C -1.026 175.723 176.870 -0.203 0.000 1.092 250 L CA -0.009 54.693 54.840 -0.230 0.000 0.831 250 L CB -0.102 41.782 42.059 -0.292 0.000 1.159 250 L HN 0.378 nan 8.230 nan 0.000 0.442 251 I N 5.792 126.069 120.570 -0.489 0.000 2.441 251 I HA 0.490 9.385 4.170 7.875 0.000 0.295 251 I C -0.344 175.452 176.117 -0.535 0.000 0.994 251 I CA -0.485 60.469 61.300 -0.577 0.000 1.144 251 I CB 1.392 38.700 38.000 -1.153 0.000 1.314 251 I HN 0.796 nan 8.210 nan 0.000 0.445 252 N N 4.026 122.481 118.700 -0.410 0.000 2.708 252 N HA 0.326 9.791 4.740 7.875 0.000 0.257 252 N C -1.378 173.952 175.510 -0.300 0.000 1.373 252 N CA -0.418 52.319 53.050 -0.522 0.000 0.843 252 N CB 1.729 39.538 38.487 -1.130 0.000 1.503 252 N HN 0.421 nan 8.380 nan 0.000 0.504 253 C N 0.150 119.296 119.300 -0.257 0.000 2.534 253 C HA 0.736 9.921 4.460 7.875 0.000 0.385 253 C C 1.418 176.360 174.990 -0.080 0.000 1.264 253 C CA 0.146 59.054 59.018 -0.185 0.000 2.342 253 C CB 0.332 28.004 27.740 -0.113 0.000 2.564 253 C HN 0.763 nan 8.230 nan 0.000 0.603 254 G N 0.554 109.345 108.800 -0.014 0.000 2.601 254 G HA2 0.445 9.130 3.960 7.875 0.000 0.317 254 G HA3 0.445 9.130 3.960 7.875 0.000 0.317 254 G C 0.804 175.782 174.900 0.130 0.000 1.246 254 G CA 0.285 45.452 45.100 0.111 0.000 1.012 254 G HN 0.860 nan 8.290 nan 0.000 0.494 255 S N -1.395 114.436 115.700 0.218 0.000 2.474 255 S HA -0.170 9.025 4.470 7.875 0.000 0.235 255 S C 1.813 176.478 174.600 0.108 0.000 0.997 255 S CA 1.034 59.355 58.200 0.202 0.000 0.949 255 S CB -0.426 62.935 63.200 0.268 0.000 0.766 255 S HN 0.575 nan 8.310 nan 0.000 0.517 256 Y N 1.350 121.546 120.300 -0.174 0.000 2.314 256 Y HA 0.100 9.282 4.550 7.720 0.000 0.293 256 Y C 2.302 178.120 175.900 -0.136 0.000 1.129 256 Y CA 1.380 59.196 58.100 -0.474 0.000 1.201 256 Y CB -0.274 37.714 38.460 -0.787 0.000 0.999 256 Y HN 0.352 nan 8.280 nan 0.000 0.541 257 M N 0.013 119.605 119.600 -0.013 0.000 2.156 257 M HA 0.001 9.206 4.480 7.875 0.000 0.264 257 M C 2.247 178.519 176.300 -0.047 0.000 1.067 257 M CA 1.928 57.202 55.300 -0.043 0.000 1.131 257 M CB -0.643 31.908 32.600 -0.082 0.000 1.368 257 M HN 0.193 nan 8.290 nan 0.000 0.416 258 A N -1.012 121.803 122.820 -0.008 0.000 1.883 258 A HA -0.247 8.798 4.320 7.875 0.000 0.217 258 A C 2.075 179.625 177.584 -0.057 0.000 1.186 258 A CA 2.295 54.332 52.037 0.000 0.000 0.624 258 A CB -1.331 17.695 19.000 0.045 0.000 0.822 258 A HN 0.749 nan 8.150 nan 0.000 0.444 259 H N 0.025 118.991 119.070 -0.173 0.000 2.253 259 H HA -0.089 9.200 4.556 7.887 0.000 0.296 259 H C 1.812 176.973 175.328 -0.278 0.000 1.074 259 H CA 2.199 58.108 56.048 -0.232 0.000 1.263 259 H CB -0.416 29.143 29.762 -0.338 0.000 1.363 259 H HN 0.331 nan 8.280 nan 0.000 0.489 260 L N -0.328 120.679 121.223 -0.359 0.000 2.051 260 L HA -0.211 8.854 4.340 7.875 0.000 0.214 260 L C 2.207 178.783 176.870 -0.490 0.000 1.076 260 L CA 2.033 56.681 54.840 -0.320 0.000 0.758 260 L CB -0.750 41.268 42.059 -0.069 0.000 0.890 260 L HN 0.574 nan 8.230 nan 0.000 0.433 261 T N -4.406 109.864 114.554 -0.474 0.000 3.163 261 T HA 0.059 9.134 4.350 7.875 0.000 0.252 261 T C 0.942 175.381 174.700 -0.435 0.000 1.056 261 T CA -0.037 61.654 62.100 -0.681 0.000 0.947 261 T CB -0.177 68.417 68.868 -0.456 0.000 1.016 261 T HN 0.339 nan 8.240 nan 0.000 0.554 262 N N 2.248 120.736 118.700 -0.354 0.000 2.735 262 N HA -0.259 9.206 4.740 7.875 0.000 0.248 262 N C 0.280 175.727 175.510 -0.105 0.000 1.083 262 N CA 1.111 54.026 53.050 -0.225 0.000 0.703 262 N CB -2.053 36.308 38.487 -0.209 0.000 1.005 262 N HN 0.755 nan 8.380 nan 0.000 0.550 263 N N -2.568 116.085 118.700 -0.078 0.000 2.909 263 N HA -0.277 9.188 4.740 7.875 0.000 0.242 263 N C 0.610 176.150 175.510 0.049 0.000 0.975 263 N CA 1.405 54.452 53.050 -0.005 0.000 0.921 263 N CB -1.602 36.884 38.487 -0.002 0.000 1.112 263 N HN 0.549 nan 8.380 nan 0.000 0.581 264 Y N 0.282 120.523 120.300 -0.098 0.000 2.145 264 Y HA -0.047 9.226 4.550 7.871 0.000 0.286 264 Y C 0.212 176.199 175.900 0.146 0.000 1.145 264 Y CA 1.792 59.859 58.100 -0.055 0.000 1.148 264 Y CB -0.015 38.322 38.460 -0.206 0.000 0.981 264 Y HN 0.188 nan 8.280 nan 0.000 0.507 265 Y N 2.599 122.895 120.300 -0.006 0.000 2.594 265 Y HA 0.297 9.566 4.550 7.865 0.000 0.342 265 Y C 0.275 176.148 175.900 -0.045 0.000 1.010 265 Y CA -1.733 56.337 58.100 -0.049 0.000 1.270 265 Y CB -0.292 38.197 38.460 0.048 0.000 1.125 265 Y HN -0.039 nan 8.280 nan 0.000 0.513 266 K N 1.655 122.108 120.400 0.087 0.000 2.440 266 K HA 0.350 9.395 4.320 7.875 0.000 0.270 266 K C 0.216 176.837 176.600 0.034 0.000 0.980 266 K CA -0.087 56.227 56.287 0.045 0.000 0.953 266 K CB 0.572 33.081 32.500 0.016 0.000 0.925 266 K HN 0.683 nan 8.250 nan 0.000 0.497 267 A N 4.788 127.639 122.820 0.051 0.000 2.343 267 A HA 0.238 9.283 4.320 7.875 0.000 0.305 267 A C -2.131 175.499 177.584 0.077 0.000 1.308 267 A CA -1.517 50.553 52.037 0.055 0.000 0.949 267 A CB -0.305 18.760 19.000 0.108 0.000 1.148 267 A HN 0.413 nan 8.150 nan 0.000 0.545 268 P HA 0.128 nan 4.420 nan 0.000 0.267 268 P C -0.311 177.175 177.300 0.311 0.000 1.205 268 P CA 0.256 63.427 63.100 0.120 0.000 0.765 268 P CB 0.583 32.309 31.700 0.043 0.000 0.828 269 I N 5.452 126.166 120.570 0.241 0.000 2.556 269 I HA 0.098 8.993 4.170 7.875 0.000 0.284 269 I C 1.263 177.595 176.117 0.358 0.000 1.114 269 I CA 0.316 61.769 61.300 0.254 0.000 1.418 269 I CB 0.039 38.150 38.000 0.186 0.000 1.394 269 I HN 0.535 nan 8.210 nan 0.000 0.552 270 H N 6.235 125.413 119.070 0.179 0.000 3.008 270 H HA 0.765 10.040 4.556 7.864 0.000 0.354 270 H C -1.291 174.128 175.328 0.151 0.000 1.252 270 H CA -1.298 54.878 56.048 0.214 0.000 1.117 270 H CB 1.584 31.480 29.762 0.224 0.000 1.857 270 H HN 0.653 nan 8.280 nan 0.000 0.547 271 R N 0.058 120.729 120.500 0.284 0.000 2.781 271 R HA 0.653 9.718 4.340 7.875 0.000 0.269 271 R C -1.887 174.547 176.300 0.225 0.000 1.025 271 R CA -1.091 55.152 56.100 0.238 0.000 0.914 271 R CB 1.701 32.062 30.300 0.102 0.000 1.236 271 R HN 0.256 nan 8.270 nan 0.000 0.465 272 V N 2.130 122.194 119.914 0.250 0.000 2.334 272 V HA 0.310 9.155 4.120 7.875 0.000 0.281 272 V C -0.034 176.112 176.094 0.087 0.000 1.016 272 V CA -0.870 61.526 62.300 0.159 0.000 0.832 272 V CB 1.298 33.246 31.823 0.209 0.000 0.999 272 V HN 0.604 nan 8.190 nan 0.000 0.439 273 K N 3.174 123.582 120.400 0.014 0.000 2.355 273 K HA 0.090 9.135 4.320 7.875 0.000 0.270 273 K C -0.283 176.334 176.600 0.028 0.000 1.003 273 K CA -0.356 55.942 56.287 0.018 0.000 0.957 273 K CB 1.064 33.548 32.500 -0.026 0.000 0.939 273 K HN 0.708 nan 8.250 nan 0.000 0.482 274 W N 3.816 125.062 121.300 -0.090 0.000 2.303 274 W HA 0.228 9.612 4.660 7.873 0.000 0.318 274 W C -1.135 175.291 176.519 -0.155 0.000 1.362 274 W CA -0.198 57.065 57.345 -0.138 0.000 1.234 274 W CB 0.448 29.805 29.460 -0.172 0.000 1.248 274 W HN 0.112 nan 8.180 nan 0.000 0.546 275 V N 7.159 126.531 119.914 -0.902 0.000 2.686 275 V HA 0.126 8.971 4.120 7.875 0.000 0.306 275 V C -0.303 175.167 176.094 -1.040 0.000 1.065 275 V CA -1.197 60.504 62.300 -0.999 0.000 0.894 275 V CB 1.772 33.312 31.823 -0.472 0.000 1.004 275 V HN 0.508 nan 8.190 nan 0.000 0.424 276 N N 3.446 121.523 118.700 -1.040 0.000 2.807 276 N HA 0.591 10.056 4.740 7.875 0.000 0.259 276 N C -0.487 175.070 175.510 0.078 0.000 1.149 276 N CA 0.244 53.059 53.050 -0.392 0.000 1.042 276 N CB 0.566 38.930 38.487 -0.206 0.000 1.367 276 N HN 0.979 nan 8.380 nan 0.000 0.516 277 A N 1.612 124.499 122.820 0.111 0.000 2.540 277 A HA 0.360 9.405 4.320 7.875 0.000 0.297 277 A C -0.767 176.919 177.584 0.170 0.000 1.056 277 A CA -0.788 51.340 52.037 0.153 0.000 0.700 277 A CB 0.904 19.897 19.000 -0.011 0.000 1.280 277 A HN 0.397 nan 8.150 nan 0.000 0.398 278 E N 1.502 121.810 120.200 0.180 0.000 2.417 278 E HA 0.433 9.508 4.350 7.875 0.000 0.261 278 E C 0.281 176.945 176.600 0.106 0.000 1.000 278 E CA 0.624 57.115 56.400 0.152 0.000 0.919 278 E CB 0.154 29.925 29.700 0.118 0.000 0.955 278 E HN 0.648 nan 8.360 nan 0.000 0.455 279 R N 2.327 122.908 120.500 0.136 0.000 2.712 279 R HA 0.432 9.497 4.340 7.875 0.000 0.272 279 R C -1.074 175.333 176.300 0.179 0.000 1.032 279 R CA -1.024 55.148 56.100 0.119 0.000 0.874 279 R CB 0.955 31.289 30.300 0.056 0.000 1.256 279 R HN 0.430 nan 8.270 nan 0.000 0.468 280 Q N 0.566 120.465 119.800 0.166 0.000 2.377 280 Q HA 0.511 9.576 4.340 7.875 0.000 0.271 280 Q C -1.367 174.747 176.000 0.189 0.000 1.077 280 Q CA -1.051 54.882 55.803 0.217 0.000 0.820 280 Q CB 2.705 31.594 28.738 0.251 0.000 1.347 280 Q HN 0.581 nan 8.270 nan 0.000 0.444 281 S N 2.455 118.290 115.700 0.225 0.000 2.733 281 S HA 0.544 9.739 4.470 7.875 0.000 0.294 281 S C -1.345 173.364 174.600 0.182 0.000 1.149 281 S CA -0.576 57.728 58.200 0.174 0.000 1.034 281 S CB 0.338 63.670 63.200 0.220 0.000 1.015 281 S HN 0.548 nan 8.310 nan 0.000 0.486 282 L N 6.210 127.542 121.223 0.182 0.000 2.495 282 L HA 0.462 9.527 4.340 7.875 0.000 0.248 282 L C -2.434 174.525 176.870 0.148 0.000 1.229 282 L CA -1.815 53.144 54.840 0.197 0.000 0.942 282 L CB 1.139 43.345 42.059 0.246 0.000 1.242 282 L HN 0.408 nan 8.230 nan 0.000 0.484 283 P HA 0.110 nan 4.420 nan 0.000 0.275 283 P C -1.031 176.111 177.300 -0.263 0.000 1.227 283 P CA -0.107 62.839 63.100 -0.256 0.000 0.781 283 P CB 1.186 32.505 31.700 -0.635 0.000 0.906 284 F N 3.715 123.406 119.950 -0.431 0.000 2.403 284 F HA 0.460 9.727 4.527 7.901 0.000 0.355 284 F C -1.135 174.395 175.800 -0.450 0.000 1.119 284 F CA -1.537 56.233 58.000 -0.384 0.000 1.007 284 F CB 0.422 39.257 39.000 -0.274 0.000 1.194 284 F HN 0.052 nan 8.300 nan 0.000 0.443 285 F N 6.001 125.719 119.950 -0.387 0.000 2.413 285 F HA 0.333 9.593 4.527 7.888 0.000 0.359 285 F C 0.110 175.527 175.800 -0.637 0.000 1.122 285 F CA -0.784 56.998 58.000 -0.364 0.000 1.160 285 F CB 0.769 39.661 39.000 -0.179 0.000 1.146 285 F HN 0.060 nan 8.300 nan 0.000 0.514 286 V N 5.371 125.037 119.914 -0.412 0.000 2.352 286 V HA 0.123 8.968 4.120 7.875 0.000 0.253 286 V C -0.018 175.863 176.094 -0.354 0.000 1.083 286 V CA -0.305 61.656 62.300 -0.566 0.000 0.993 286 V CB -0.598 30.838 31.823 -0.644 0.000 1.111 286 V HN 0.614 nan 8.190 nan 0.000 0.490 287 N N 4.432 122.968 118.700 -0.274 0.000 2.430 287 N HA 0.634 10.099 4.740 7.875 0.000 0.298 287 N C -0.144 175.106 175.510 -0.433 0.000 1.130 287 N CA -0.625 52.200 53.050 -0.376 0.000 0.894 287 N CB 2.418 40.872 38.487 -0.055 0.000 1.209 287 N HN 0.336 nan 8.380 nan 0.000 0.503 288 L N -0.188 120.418 121.223 -1.028 0.000 2.855 288 L HA 0.538 9.603 4.340 7.875 0.000 0.204 288 L C 1.586 178.389 176.870 -0.111 0.000 1.206 288 L CA -0.920 53.674 54.840 -0.410 0.000 0.942 288 L CB -0.161 41.623 42.059 -0.457 0.000 1.832 288 L HN 0.437 nan 8.230 nan 0.000 0.522 289 G N -2.027 106.822 108.800 0.080 0.000 2.572 289 G HA2 0.078 8.763 3.960 7.875 0.000 0.261 289 G HA3 0.078 8.763 3.960 7.875 0.000 0.261 289 G C -0.006 175.060 174.900 0.277 0.000 1.197 289 G CA -0.151 45.092 45.100 0.239 0.000 0.870 289 G HN 0.555 nan 8.290 nan 0.000 0.548 290 Y N -0.323 120.136 120.300 0.265 0.000 2.274 290 Y HA -0.108 9.173 4.550 7.885 0.000 0.290 290 Y C 1.776 177.798 175.900 0.203 0.000 1.145 290 Y CA 2.150 60.408 58.100 0.263 0.000 1.203 290 Y CB 0.477 39.154 38.460 0.362 0.000 0.984 290 Y HN 0.401 nan 8.280 nan 0.000 0.533 291 D N -0.738 119.815 120.400 0.255 0.000 2.340 291 D HA 0.088 9.453 4.640 7.875 0.000 0.217 291 D C 0.082 176.451 176.300 0.116 0.000 1.081 291 D CA 0.193 54.281 54.000 0.146 0.000 0.842 291 D CB 0.092 41.006 40.800 0.191 0.000 0.934 291 D HN 0.043 nan 8.370 nan 0.000 0.511 292 S N 0.320 116.092 115.700 0.120 0.000 2.533 292 S HA 0.241 9.437 4.470 7.875 0.000 0.282 292 S C 0.221 174.832 174.600 0.018 0.000 1.304 292 S CA -0.247 57.991 58.200 0.063 0.000 1.063 292 S CB 1.567 64.776 63.200 0.014 0.000 0.881 292 S HN -0.088 nan 8.310 nan 0.000 0.493 293 V N 5.166 125.052 119.914 -0.046 0.000 2.577 293 V HA 0.453 9.298 4.120 7.875 0.000 0.303 293 V C -0.342 175.690 176.094 -0.104 0.000 1.042 293 V CA -0.567 61.743 62.300 0.017 0.000 0.872 293 V CB 1.563 33.416 31.823 0.050 0.000 0.998 293 V HN 0.761 nan 8.190 nan 0.000 0.423 294 I N 3.366 123.944 120.570 0.013 0.000 2.377 294 I HA 0.403 9.298 4.170 7.875 0.000 0.293 294 I C -0.530 175.639 176.117 0.088 0.000 0.987 294 I CA -0.665 60.617 61.300 -0.031 0.000 1.185 294 I CB 1.815 39.826 38.000 0.019 0.000 1.341 294 I HN 0.501 nan 8.210 nan 0.000 0.455 295 D N 8.222 128.694 120.400 0.120 0.000 2.339 295 D HA 0.204 9.569 4.640 7.875 0.000 0.256 295 D C -2.230 174.208 176.300 0.230 0.000 1.214 295 D CA -1.115 52.972 54.000 0.145 0.000 0.877 295 D CB 0.666 41.543 40.800 0.128 0.000 1.111 295 D HN 0.144 nan 8.370 nan 0.000 0.478 296 P HA 0.164 nan 4.420 nan 0.000 0.268 296 P C -0.574 176.806 177.300 0.133 0.000 1.208 296 P CA -0.107 63.000 63.100 0.012 0.000 0.777 296 P CB 0.343 31.914 31.700 -0.215 0.000 0.875 297 F N -1.274 118.622 119.950 -0.090 0.000 2.686 297 F HA 0.674 9.927 4.527 7.877 0.000 0.311 297 F C -1.489 174.227 175.800 -0.141 0.000 1.128 297 F CA -1.167 56.770 58.000 -0.106 0.000 0.946 297 F CB 1.342 40.275 39.000 -0.112 0.000 1.336 297 F HN 0.027 nan 8.300 nan 0.000 0.457 298 D N 1.775 122.153 120.400 -0.035 0.000 2.440 298 D HA 0.449 9.814 4.640 7.875 0.000 0.252 298 D C -2.253 173.957 176.300 -0.150 0.000 1.180 298 D CA -2.371 51.520 54.000 -0.181 0.000 0.894 298 D CB 2.183 42.906 40.800 -0.128 0.000 1.111 298 D HN 0.199 nan 8.370 nan 0.000 0.544 299 P HA -0.002 nan 4.420 nan 0.000 0.228 299 P C 1.027 178.072 177.300 -0.426 0.000 1.151 299 P CA 0.695 63.546 63.100 -0.415 0.000 0.770 299 P CB 0.374 31.553 31.700 -0.868 0.000 0.786 300 R N -0.968 119.324 120.500 -0.346 0.000 2.200 300 R HA 0.045 9.110 4.340 7.875 0.000 0.208 300 R C 0.490 176.728 176.300 -0.103 0.000 1.033 300 R CA 0.520 56.511 56.100 -0.181 0.000 1.000 300 R CB -0.017 30.237 30.300 -0.076 0.000 0.906 300 R HN 0.171 nan 8.270 nan 0.000 0.462 301 E N 0.325 120.466 120.200 -0.098 0.000 2.227 301 E HA 0.104 9.179 4.350 7.875 0.000 0.282 301 E C -1.827 174.738 176.600 -0.058 0.000 1.015 301 E CA -2.511 53.853 56.400 -0.061 0.000 0.823 301 E CB 1.119 30.789 29.700 -0.050 0.000 1.081 301 E HN -0.116 nan 8.360 nan 0.000 0.396 302 P HA -0.180 nan 4.420 nan 0.000 0.216 302 P C 0.682 177.956 177.300 -0.043 0.000 1.150 302 P CA 1.344 64.419 63.100 -0.042 0.000 0.843 302 P CB 0.277 31.959 31.700 -0.032 0.000 0.787 303 N N -1.641 117.037 118.700 -0.037 0.000 2.398 303 N HA 0.066 9.531 4.740 7.875 0.000 0.188 303 N C 1.325 176.814 175.510 -0.035 0.000 1.122 303 N CA 0.875 53.904 53.050 -0.035 0.000 0.866 303 N CB -1.152 37.320 38.487 -0.026 0.000 0.970 303 N HN 0.180 nan 8.380 nan 0.000 0.462 304 G N -0.098 108.681 108.800 -0.034 0.000 2.196 304 G HA2 -0.374 8.311 3.960 7.875 0.000 0.268 304 G HA3 -0.374 8.311 3.960 7.875 0.000 0.268 304 G C -0.125 174.789 174.900 0.024 0.000 0.975 304 G CA 0.567 45.662 45.100 -0.008 0.000 0.648 304 G HN 0.493 nan 8.290 nan 0.000 0.538 305 K N 0.711 121.111 120.400 -0.000 0.000 2.350 305 K HA 0.446 9.491 4.320 7.875 0.000 0.279 305 K C 0.160 176.756 176.600 -0.007 0.000 1.027 305 K CA 0.420 56.710 56.287 0.005 0.000 0.969 305 K CB 1.263 33.759 32.500 -0.005 0.000 0.954 305 K HN 0.180 nan 8.250 nan 0.000 0.474 306 S N 1.153 116.850 115.700 -0.004 0.000 2.536 306 S HA 0.184 9.379 4.470 7.875 0.000 0.298 306 S C -0.203 174.377 174.600 -0.034 0.000 1.083 306 S CA -0.768 57.407 58.200 -0.041 0.000 0.995 306 S CB 1.235 64.388 63.200 -0.079 0.000 1.058 306 S HN 0.484 nan 8.310 nan 0.000 0.488 307 D N 1.813 122.188 120.400 -0.043 0.000 2.339 307 D HA 0.176 9.541 4.640 7.875 0.000 0.217 307 D C 0.307 176.589 176.300 -0.030 0.000 1.050 307 D CA 0.247 54.231 54.000 -0.027 0.000 0.856 307 D CB 0.241 41.028 40.800 -0.021 0.000 0.922 307 D HN 0.419 nan 8.370 nan 0.000 0.518 308 R N 1.478 121.938 120.500 -0.068 0.000 2.543 308 R HA 0.114 9.179 4.340 7.875 0.000 0.277 308 R C 0.416 176.707 176.300 -0.014 0.000 1.074 308 R CA -0.254 55.800 56.100 -0.076 0.000 1.076 308 R CB 0.894 31.036 30.300 -0.263 0.000 0.993 308 R HN 0.015 nan 8.270 nan 0.000 0.459 309 E N 3.363 123.604 120.200 0.067 0.000 2.373 309 E HA 0.107 9.182 4.350 7.875 0.000 0.267 309 E C -2.110 174.581 176.600 0.152 0.000 1.032 309 E CA -1.913 54.542 56.400 0.091 0.000 0.889 309 E CB 0.204 29.957 29.700 0.088 0.000 0.984 309 E HN 0.299 nan 8.360 nan 0.000 0.425 310 P HA 0.068 nan 4.420 nan 0.000 0.269 310 P C -0.618 176.754 177.300 0.120 0.000 1.209 310 P CA -0.260 62.914 63.100 0.122 0.000 0.776 310 P CB 0.415 32.166 31.700 0.085 0.000 0.876 311 L N 1.867 123.163 121.223 0.120 0.000 2.385 311 L HA 0.524 9.590 4.340 7.875 0.000 0.273 311 L C -0.271 176.690 176.870 0.151 0.000 0.990 311 L CA -0.469 54.408 54.840 0.061 0.000 0.821 311 L CB 1.946 43.910 42.059 -0.159 0.000 1.279 311 L HN 0.200 nan 8.230 nan 0.000 0.412 312 S N 2.771 118.511 115.700 0.068 0.000 2.545 312 S HA 0.174 9.369 4.470 7.875 0.000 0.275 312 S C 0.772 175.366 174.600 -0.011 0.000 1.299 312 S CA -0.018 58.200 58.200 0.032 0.000 1.048 312 S CB 0.367 63.540 63.200 -0.044 0.000 0.938 312 S HN 0.660 nan 8.310 nan 0.000 0.496 313 Y N 4.242 124.462 120.300 -0.134 0.000 2.200 313 Y HA 0.028 9.384 4.550 8.011 0.000 0.290 313 Y C 2.252 178.061 175.900 -0.152 0.000 1.137 313 Y CA 2.133 60.097 58.100 -0.225 0.000 1.163 313 Y CB -0.745 37.514 38.460 -0.335 0.000 0.988 313 Y HN 0.840 nan 8.280 nan 0.000 0.518 314 G N -0.326 108.341 108.800 -0.220 0.000 2.446 314 G HA2 -0.283 8.402 3.960 7.875 0.000 0.217 314 G HA3 -0.283 8.402 3.960 7.875 0.000 0.217 314 G C 1.362 176.083 174.900 -0.298 0.000 1.168 314 G CA 1.302 46.112 45.100 -0.484 0.000 0.771 314 G HN 0.349 nan 8.290 nan 0.000 0.551 315 D N -0.548 119.675 120.400 -0.295 0.000 2.144 315 D HA -0.121 9.244 4.640 7.875 0.000 0.199 315 D C 1.964 178.190 176.300 -0.123 0.000 0.984 315 D CA 0.993 54.907 54.000 -0.143 0.000 0.834 315 D CB -0.347 40.394 40.800 -0.099 0.000 0.955 315 D HN 0.461 nan 8.370 nan 0.000 0.465 316 Y N 1.357 121.492 120.300 -0.275 0.000 2.200 316 Y HA -0.172 4.348 4.550 -0.050 0.000 0.290 316 Y C 2.123 177.838 175.900 -0.309 0.000 1.137 316 Y CA 0.977 58.895 58.100 -0.304 0.000 1.163 316 Y CB -0.421 37.793 38.460 -0.411 0.000 0.988 316 Y HN -0.090 nan 8.280 nan 0.000 0.518 317 L N 0.944 121.876 121.223 -0.485 0.000 1.994 317 L HA -0.194 8.872 4.340 7.875 0.000 0.208 317 L C 2.558 179.247 176.870 -0.301 0.000 1.071 317 L CA 2.213 56.798 54.840 -0.424 0.000 0.745 317 L CB -1.252 40.760 42.059 -0.078 0.000 0.892 317 L HN 0.435 nan 8.230 nan 0.000 0.431 318 Q N -0.699 119.000 119.800 -0.167 0.000 2.045 318 Q HA -0.261 8.804 4.340 7.875 0.000 0.206 318 Q C 2.011 177.920 176.000 -0.153 0.000 0.991 318 Q CA 2.206 57.946 55.803 -0.104 0.000 0.851 318 Q CB -0.096 28.628 28.738 -0.024 0.000 0.911 318 Q HN 0.579 nan 8.270 nan 0.000 0.418 319 N N -0.441 118.148 118.700 -0.186 0.000 2.104 319 N HA -0.139 9.326 4.740 7.875 0.000 0.190 319 N C 1.621 176.991 175.510 -0.233 0.000 1.024 319 N CA 1.433 54.375 53.050 -0.179 0.000 0.853 319 N CB -0.724 37.666 38.487 -0.163 0.000 1.008 319 N HN 0.402 nan 8.380 nan 0.000 0.424 320 G N 1.201 109.770 108.800 -0.384 0.000 2.402 320 G HA2 -0.122 8.563 3.960 7.875 0.000 0.216 320 G HA3 -0.122 8.563 3.960 7.875 0.000 0.216 320 G C 1.691 176.428 174.900 -0.272 0.000 1.162 320 G CA 0.243 45.100 45.100 -0.405 0.000 0.777 320 G HN 0.212 nan 8.290 nan 0.000 0.539 321 L N 0.210 121.284 121.223 -0.248 0.000 2.056 321 L HA -0.068 8.997 4.340 7.875 0.000 0.207 321 L C 2.999 179.793 176.870 -0.127 0.000 1.078 321 L CA 0.458 55.191 54.840 -0.179 0.000 0.749 321 L CB -0.457 41.515 42.059 -0.146 0.000 0.901 321 L HN 0.092 nan 8.230 nan 0.000 0.433 322 V N -0.793 119.050 119.914 -0.119 0.000 2.295 322 V HA -0.267 8.578 4.120 7.875 0.000 0.246 322 V C 2.575 178.614 176.094 -0.093 0.000 1.049 322 V CA 2.022 64.268 62.300 -0.090 0.000 1.024 322 V CB -0.334 31.443 31.823 -0.078 0.000 0.648 322 V HN 0.379 nan 8.190 nan 0.000 0.447 323 S N -0.084 115.550 115.700 -0.110 0.000 2.400 323 S HA -0.177 9.018 4.470 7.875 0.000 0.232 323 S C 1.837 176.369 174.600 -0.114 0.000 1.025 323 S CA 1.466 59.603 58.200 -0.104 0.000 0.993 323 S CB -0.374 62.762 63.200 -0.106 0.000 0.808 323 S HN 0.378 nan 8.310 nan 0.000 0.478 324 L N 1.903 123.054 121.223 -0.120 0.000 2.027 324 L HA 0.081 9.146 4.340 7.875 0.000 0.206 324 L C 1.878 178.695 176.870 -0.087 0.000 1.074 324 L CA 1.483 56.254 54.840 -0.114 0.000 0.745 324 L CB -0.790 41.202 42.059 -0.112 0.000 0.898 324 L HN 0.289 nan 8.230 nan 0.000 0.433 325 I N -0.254 120.278 120.570 -0.063 0.000 2.264 325 I HA -0.313 8.582 4.170 7.875 0.000 0.248 325 I C 2.012 178.092 176.117 -0.062 0.000 1.111 325 I CA 1.079 62.357 61.300 -0.037 0.000 1.382 325 I CB -0.604 37.380 38.000 -0.028 0.000 1.060 325 I HN 0.336 nan 8.210 nan 0.000 0.418 326 N N 0.873 119.527 118.700 -0.077 0.000 2.142 326 N HA -0.175 9.290 4.740 7.875 0.000 0.186 326 N C 1.805 177.253 175.510 -0.103 0.000 1.023 326 N CA 1.177 54.180 53.050 -0.079 0.000 0.852 326 N CB -0.233 38.211 38.487 -0.071 0.000 0.998 326 N HN 0.408 nan 8.380 nan 0.000 0.424 327 K N 0.457 120.770 120.400 -0.145 0.000 2.067 327 K HA 0.060 9.105 4.320 7.875 0.000 0.203 327 K C 0.403 176.842 176.600 -0.267 0.000 1.048 327 K CA 0.921 57.083 56.287 -0.208 0.000 0.954 327 K CB 0.170 32.501 32.500 -0.282 0.000 0.737 327 K HN 0.015 nan 8.250 nan 0.000 0.444 328 N N -0.054 118.467 118.700 -0.297 0.000 2.236 328 N HA 0.141 9.606 4.740 7.875 0.000 0.196 328 N C -0.242 175.143 175.510 -0.209 0.000 1.114 328 N CA 0.764 53.564 53.050 -0.417 0.000 0.859 328 N CB 1.253 39.229 38.487 -0.851 0.000 0.982 328 N HN 0.428 nan 8.380 nan 0.000 0.493 329 G N 0.872 109.616 108.800 -0.093 0.000 2.730 329 G HA2 -0.213 8.472 3.960 7.875 0.000 0.686 329 G HA3 -0.213 8.472 3.960 7.875 0.000 0.686 329 G C -0.696 174.237 174.900 0.056 0.000 1.343 329 G CA -0.865 44.227 45.100 -0.014 0.000 0.826 329 G HN 0.268 nan 8.290 nan 0.000 0.582 330 Q N 0.512 120.341 119.800 0.048 0.000 2.263 330 Q HA 0.503 9.568 4.340 7.875 0.000 0.270 330 Q C 1.296 177.404 176.000 0.180 0.000 1.104 330 Q CA 0.923 56.771 55.803 0.075 0.000 0.909 330 Q CB 0.081 28.807 28.738 -0.020 0.000 1.214 330 Q HN 1.284 nan 8.270 nan 0.000 0.400 331 T N 0.000 114.701 114.554 0.244 0.000 3.816 331 T HA 0.000 9.075 4.350 7.875 0.000 0.228 331 T CA 0.000 62.256 62.100 0.259 0.000 1.349 331 T CB 0.000 68.936 68.868 0.114 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658