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 3pua_1_A DATA FIRST_RESID 80 DATA SEQUENCE KPVQNGSQLF IKELRSRTFP SAEDVVARVP GSQLTLGYME EHGFTEPILV DATA SEQUENCE PKKDGLGLAV PAPTFYVSDV ENYVGPERSV DVTDVTKQKD CKMKLKEFVD DATA SEQUENCE YYYSTNRKRV LNVTNLEFSD TRMSSFVEPP DIVKKLSWVE NYWPDDALLA DATA SEQUENCE KPKVTKYCLI CVKDSYTDFH IDSGGASAWY HVLKGEKTFY LIRPASANIS DATA SEQUENCE LYERWRSASN HSEMFFADQV DKCYKCIVKQ GQTLFIPSGW IYATLTPVDC DATA SEQUENCE LAFAGHFLHS LSVEMQMRAY EVERRLKLGS LTQFPNFETA CWYMGKHLLE DATA SEQUENCE AFKGSHKSGK QLPPHLVQGA KILNGAFRSW TKKQALAEHE DELPEHFKPS DATA SEQUENCE QLIKDLAKEI RLSEN 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 80 K HA 0.000 nan 4.320 nan 0.000 0.191 80 K C 0.000 176.611 176.600 0.018 0.000 0.988 80 K CA 0.000 56.294 56.287 0.011 0.000 0.838 80 K CB 0.000 32.505 32.500 0.008 0.000 1.064 81 P HA 0.722 nan 4.420 nan 0.000 0.284 81 P C -0.618 176.703 177.300 0.035 0.000 1.258 81 P CA -0.580 62.541 63.100 0.034 0.000 0.824 81 P CB 1.538 33.258 31.700 0.033 0.000 1.038 82 V N 1.062 121.011 119.914 0.058 0.000 2.383 82 V HA 0.451 4.581 4.120 0.017 0.000 0.275 82 V C 0.897 177.022 176.094 0.051 0.000 1.036 82 V CA -0.469 61.871 62.300 0.067 0.000 0.889 82 V CB 0.280 32.169 31.823 0.111 0.000 0.985 82 V HN 0.888 nan 8.190 nan 0.000 0.459 83 Q N 3.562 123.364 119.800 0.004 0.000 2.297 83 Q HA 0.228 4.578 4.340 0.017 0.000 0.267 83 Q C 0.207 176.097 176.000 -0.182 0.000 1.006 83 Q CA -0.452 55.314 55.803 -0.062 0.000 0.896 83 Q CB -0.124 28.579 28.738 -0.058 0.000 1.186 83 Q HN 0.804 nan 8.270 nan 0.000 0.392 84 N N 1.408 119.925 118.700 -0.305 0.000 2.447 84 N HA 0.386 5.137 4.740 0.017 0.000 0.263 84 N C 1.256 176.370 175.510 -0.661 0.000 1.226 84 N CA 1.391 53.965 53.050 -0.794 0.000 0.906 84 N CB 0.982 39.244 38.487 -0.375 0.000 1.060 84 N HN 1.199 nan 8.380 nan 0.000 0.468 85 G N 0.401 108.585 108.800 -1.027 0.000 2.175 85 G HA2 -0.289 3.681 3.960 0.017 0.000 0.244 85 G HA3 -0.289 3.681 3.960 0.017 0.000 0.244 85 G C 0.292 175.155 174.900 -0.062 0.000 0.982 85 G CA 0.383 45.305 45.100 -0.296 0.000 0.641 85 G HN 0.858 nan 8.290 nan 0.000 0.527 86 S N -0.909 114.755 115.700 -0.060 0.000 2.614 86 S HA 0.613 5.093 4.470 0.017 0.000 0.265 86 S C 1.639 176.288 174.600 0.082 0.000 1.303 86 S CA 1.101 59.316 58.200 0.025 0.000 1.000 86 S CB 1.358 64.569 63.200 0.018 0.000 0.935 86 S HN 1.780 nan 8.310 nan 0.000 0.551 87 Q N 0.857 120.689 119.800 0.055 0.000 2.077 87 Q HA -0.077 4.274 4.340 0.017 0.000 0.206 87 Q C 2.867 178.890 176.000 0.039 0.000 0.989 87 Q CA 3.090 58.921 55.803 0.047 0.000 0.853 87 Q CB -2.099 26.657 28.738 0.030 0.000 0.907 87 Q HN 1.545 nan 8.270 nan 0.000 0.418 88 L N -0.912 120.333 121.223 0.038 0.000 2.046 88 L HA 0.116 4.467 4.340 0.017 0.000 0.208 88 L C 2.704 179.576 176.870 0.005 0.000 1.077 88 L CA 2.474 57.323 54.840 0.015 0.000 0.747 88 L CB -1.617 40.452 42.059 0.017 0.000 0.896 88 L HN 0.714 nan 8.230 nan 0.000 0.432 89 F N 0.272 120.152 119.950 -0.116 0.000 2.065 89 F HA -0.265 4.272 4.527 0.017 0.000 0.298 89 F C 2.333 178.002 175.800 -0.219 0.000 1.112 89 F CA 2.404 60.291 58.000 -0.189 0.000 1.212 89 F CB -0.104 38.766 39.000 -0.217 0.000 0.975 89 F HN 0.200 nan 8.300 nan 0.000 0.476 90 I N 1.304 121.855 120.570 -0.031 0.000 2.163 90 I HA -0.298 3.882 4.170 0.017 0.000 0.243 90 I C 2.761 178.785 176.117 -0.155 0.000 1.085 90 I CA 2.036 63.273 61.300 -0.106 0.000 1.347 90 I CB -2.198 35.824 38.000 0.038 0.000 1.044 90 I HN 0.285 nan 8.210 nan 0.000 0.408 91 K N 0.786 121.127 120.400 -0.099 0.000 2.063 91 K HA -0.221 4.110 4.320 0.017 0.000 0.208 91 K C 2.068 178.582 176.600 -0.143 0.000 1.048 91 K CA 1.906 58.141 56.287 -0.087 0.000 0.928 91 K CB -1.112 31.355 32.500 -0.054 0.000 0.713 91 K HN 0.540 nan 8.250 nan 0.000 0.442 92 E N -0.456 119.611 120.200 -0.221 0.000 2.072 92 E HA -0.116 4.244 4.350 0.017 0.000 0.191 92 E C 2.104 178.487 176.600 -0.361 0.000 0.985 92 E CA 1.117 57.350 56.400 -0.279 0.000 0.801 92 E CB -0.059 29.447 29.700 -0.323 0.000 0.750 92 E HN 0.384 nan 8.360 nan 0.000 0.452 93 L N 1.197 122.097 121.223 -0.538 0.000 2.056 93 L HA -0.115 4.235 4.340 0.017 0.000 0.207 93 L C 2.139 178.935 176.870 -0.123 0.000 1.078 93 L CA 1.605 56.153 54.840 -0.488 0.000 0.749 93 L CB -0.193 41.418 42.059 -0.747 0.000 0.901 93 L HN -0.033 nan 8.230 nan 0.000 0.433 94 R N -0.699 119.747 120.500 -0.090 0.000 2.193 94 R HA -0.103 4.248 4.340 0.017 0.000 0.229 94 R C 2.274 178.590 176.300 0.028 0.000 1.110 94 R CA 1.301 57.413 56.100 0.020 0.000 0.988 94 R CB -0.383 29.921 30.300 0.006 0.000 0.871 94 R HN 0.664 nan 8.270 nan 0.000 0.458 95 S N -0.124 115.556 115.700 -0.033 0.000 2.503 95 S HA 0.024 4.504 4.470 0.017 0.000 0.217 95 S C 1.021 175.597 174.600 -0.040 0.000 0.999 95 S CA -0.318 57.861 58.200 -0.034 0.000 0.914 95 S CB 0.210 63.370 63.200 -0.067 0.000 0.782 95 S HN 0.110 nan 8.310 nan 0.000 0.520 96 R N 1.488 121.957 120.500 -0.052 0.000 2.490 96 R HA 0.282 4.632 4.340 0.017 0.000 0.280 96 R C -0.858 175.373 176.300 -0.115 0.000 1.077 96 R CA 0.161 56.167 56.100 -0.157 0.000 1.065 96 R CB 0.418 30.541 30.300 -0.296 0.000 1.003 96 R HN 0.182 nan 8.270 nan 0.000 0.470 97 T N 4.671 119.089 114.554 -0.226 0.000 2.767 97 T HA 0.381 4.741 4.350 0.017 0.000 0.288 97 T C -0.795 173.736 174.700 -0.280 0.000 0.963 97 T CA -0.072 61.963 62.100 -0.109 0.000 1.019 97 T CB 0.314 69.148 68.868 -0.057 0.000 0.923 97 T HN 0.288 nan 8.240 nan 0.000 0.468 98 F N 3.326 123.351 119.950 0.124 0.000 2.556 98 F HA 0.508 5.046 4.527 0.018 0.000 0.327 98 F C -1.764 174.110 175.800 0.125 0.000 1.059 98 F CA -2.477 55.608 58.000 0.141 0.000 0.953 98 F CB 1.031 40.177 39.000 0.244 0.000 1.227 98 F HN 0.341 nan 8.300 nan 0.000 0.478 99 P HA 0.041 nan 4.420 nan 0.000 0.271 99 P C -0.464 177.050 177.300 0.356 0.000 1.216 99 P CA -0.168 63.092 63.100 0.268 0.000 0.776 99 P CB 1.227 33.060 31.700 0.222 0.000 0.881 100 S N 1.601 117.466 115.700 0.276 0.000 2.562 100 S HA 0.238 4.718 4.470 0.017 0.000 0.281 100 S C 1.563 176.302 174.600 0.231 0.000 1.333 100 S CA -0.007 58.325 58.200 0.220 0.000 1.052 100 S CB 0.045 63.327 63.200 0.137 0.000 0.884 100 S HN 0.505 nan 8.310 nan 0.000 0.506 101 A N 3.575 126.487 122.820 0.152 0.000 2.216 101 A HA 0.011 4.342 4.320 0.017 0.000 0.214 101 A C 1.782 179.330 177.584 -0.060 0.000 1.160 101 A CA 1.525 53.576 52.037 0.024 0.000 0.725 101 A CB -0.779 18.227 19.000 0.010 0.000 0.784 101 A HN 1.016 nan 8.150 nan 0.000 0.472 102 E N 1.587 121.786 120.200 -0.001 0.000 2.108 102 E HA -0.278 4.082 4.350 0.017 0.000 0.203 102 E C 1.024 177.600 176.600 -0.040 0.000 1.022 102 E CA 2.168 58.561 56.400 -0.011 0.000 0.823 102 E CB -0.256 29.458 29.700 0.023 0.000 0.744 102 E HN 0.770 nan 8.360 nan 0.000 0.456 103 D N -1.479 118.890 120.400 -0.052 0.000 2.349 103 D HA -0.023 4.627 4.640 0.017 0.000 0.224 103 D C 1.242 177.468 176.300 -0.124 0.000 1.029 103 D CA 0.444 54.412 54.000 -0.055 0.000 0.879 103 D CB 0.540 41.339 40.800 -0.002 0.000 0.906 103 D HN 0.213 nan 8.370 nan 0.000 0.528 104 V N -0.528 119.255 119.914 -0.217 0.000 3.251 104 V HA 0.120 4.250 4.120 0.017 0.000 0.239 104 V C 0.462 176.446 176.094 -0.184 0.000 1.332 104 V CA -0.065 62.082 62.300 -0.255 0.000 1.224 104 V CB 1.046 32.523 31.823 -0.578 0.000 1.004 104 V HN -0.002 nan 8.190 nan 0.000 0.464 105 V N 2.233 122.041 119.914 -0.177 0.000 2.364 105 V HA 0.731 4.861 4.120 0.017 0.000 0.272 105 V C 0.394 176.430 176.094 -0.096 0.000 1.036 105 V CA -0.559 61.649 62.300 -0.153 0.000 0.880 105 V CB 0.890 32.617 31.823 -0.159 0.000 0.991 105 V HN 0.353 nan 8.190 nan 0.000 0.460 106 A N 6.060 128.832 122.820 -0.079 0.000 2.401 106 A HA 0.578 4.908 4.320 0.017 0.000 0.259 106 A C 0.330 177.874 177.584 -0.067 0.000 1.103 106 A CA -0.394 51.607 52.037 -0.059 0.000 0.789 106 A CB 0.209 19.182 19.000 -0.046 0.000 1.035 106 A HN 0.842 nan 8.150 nan 0.000 0.491 107 R N 1.264 121.729 120.500 -0.059 0.000 2.221 107 R HA 0.527 4.877 4.340 0.017 0.000 0.327 107 R C -1.259 174.987 176.300 -0.090 0.000 1.033 107 R CA -0.200 55.863 56.100 -0.061 0.000 0.887 107 R CB 1.359 31.634 30.300 -0.042 0.000 1.057 107 R HN 0.466 nan 8.270 nan 0.000 0.455 108 V N 5.398 125.238 119.914 -0.124 0.000 2.686 108 V HA 0.373 4.503 4.120 0.017 0.000 0.306 108 V C -2.177 173.818 176.094 -0.165 0.000 1.065 108 V CA -2.103 60.077 62.300 -0.201 0.000 0.894 108 V CB 2.195 33.786 31.823 -0.385 0.000 1.004 108 V HN 0.721 nan 8.190 nan 0.000 0.424 109 P HA 0.167 nan 4.420 nan 0.000 0.275 109 P C 0.973 178.177 177.300 -0.161 0.000 1.228 109 P CA 0.083 63.111 63.100 -0.120 0.000 0.786 109 P CB 1.205 32.847 31.700 -0.096 0.000 0.927 110 G N 1.858 110.586 108.800 -0.121 0.000 2.442 110 G HA2 -0.266 3.704 3.960 0.017 0.000 0.219 110 G HA3 -0.266 3.704 3.960 0.017 0.000 0.219 110 G C 1.510 176.308 174.900 -0.170 0.000 1.141 110 G CA 1.055 46.070 45.100 -0.141 0.000 0.763 110 G HN 0.620 nan 8.290 nan 0.000 0.554 111 S N -0.320 115.298 115.700 -0.137 0.000 2.507 111 S HA -0.010 4.470 4.470 0.017 0.000 0.235 111 S C 1.921 176.433 174.600 -0.146 0.000 0.988 111 S CA 1.039 59.164 58.200 -0.125 0.000 0.944 111 S CB -0.013 63.132 63.200 -0.091 0.000 0.762 111 S HN 0.337 nan 8.310 nan 0.000 0.526 112 Q N 0.438 120.119 119.800 -0.197 0.000 2.384 112 Q HA 0.355 4.705 4.340 0.017 0.000 0.207 112 Q C 0.428 176.214 176.000 -0.356 0.000 0.904 112 Q CA 0.091 55.758 55.803 -0.227 0.000 0.933 112 Q CB -0.044 28.551 28.738 -0.238 0.000 1.077 112 Q HN 0.538 nan 8.270 nan 0.000 0.522 113 L N 3.347 124.325 121.223 -0.409 0.000 2.415 113 L HA 0.093 4.443 4.340 0.017 0.000 0.269 113 L C 0.388 177.084 176.870 -0.291 0.000 1.244 113 L CA 0.023 54.570 54.840 -0.488 0.000 1.113 113 L CB -0.469 41.252 42.059 -0.562 0.000 1.352 113 L HN 0.084 nan 8.230 nan 0.000 0.433 114 T N -2.381 112.082 114.554 -0.152 0.000 2.937 114 T HA 0.289 4.649 4.350 0.017 0.000 0.283 114 T C 1.040 175.716 174.700 -0.040 0.000 1.012 114 T CA -0.910 61.139 62.100 -0.084 0.000 0.997 114 T CB 1.968 70.816 68.868 -0.033 0.000 1.136 114 T HN 0.116 nan 8.240 nan 0.000 0.551 115 L N 1.552 122.751 121.223 -0.039 0.000 2.043 115 L HA 0.109 4.459 4.340 0.017 0.000 0.212 115 L C 2.725 179.607 176.870 0.021 0.000 1.075 115 L CA 2.505 57.338 54.840 -0.012 0.000 0.752 115 L CB -1.343 40.718 42.059 0.003 0.000 0.891 115 L HN 1.038 nan 8.230 nan 0.000 0.432 116 G N -2.178 106.641 108.800 0.031 0.000 2.418 116 G HA2 -0.380 3.590 3.960 0.017 0.000 0.217 116 G HA3 -0.380 3.590 3.960 0.017 0.000 0.217 116 G C 1.639 176.573 174.900 0.057 0.000 1.158 116 G CA 0.977 46.099 45.100 0.037 0.000 0.771 116 G HN 0.478 nan 8.290 nan 0.000 0.545 117 Y N 0.749 121.039 120.300 -0.018 0.000 2.145 117 Y HA -0.147 4.413 4.550 0.017 0.000 0.286 117 Y C 2.892 178.837 175.900 0.075 0.000 1.145 117 Y CA 1.917 60.044 58.100 0.045 0.000 1.148 117 Y CB -0.040 38.397 38.460 -0.038 0.000 0.981 117 Y HN 0.062 nan 8.280 nan 0.000 0.507 118 M N 0.395 120.071 119.600 0.126 0.000 2.108 118 M HA -0.228 4.262 4.480 0.017 0.000 0.261 118 M C 1.948 178.236 176.300 -0.020 0.000 1.066 118 M CA 1.785 57.092 55.300 0.011 0.000 1.107 118 M CB -1.191 31.365 32.600 -0.073 0.000 1.356 118 M HN 0.421 nan 8.290 nan 0.000 0.406 119 E N 0.181 120.362 120.200 -0.031 0.000 2.072 119 E HA -0.158 4.203 4.350 0.017 0.000 0.191 119 E C 2.268 178.800 176.600 -0.114 0.000 0.985 119 E CA 1.550 57.910 56.400 -0.067 0.000 0.801 119 E CB -0.179 29.502 29.700 -0.032 0.000 0.750 119 E HN 0.708 nan 8.360 nan 0.000 0.452 120 E N 0.960 121.062 120.200 -0.163 0.000 2.077 120 E HA -0.203 4.157 4.350 0.017 0.000 0.193 120 E C 1.511 177.848 176.600 -0.438 0.000 0.989 120 E CA 1.807 58.021 56.400 -0.309 0.000 0.800 120 E CB -0.804 28.652 29.700 -0.405 0.000 0.746 120 E HN 0.470 nan 8.360 nan 0.000 0.452 121 H N -2.242 116.662 119.070 -0.276 0.000 2.595 121 H HA 0.428 4.994 4.556 0.017 0.000 0.265 121 H C 1.802 177.083 175.328 -0.078 0.000 0.953 121 H CA 0.646 56.560 56.048 -0.224 0.000 1.197 121 H CB 1.285 30.813 29.762 -0.390 0.000 1.438 121 H HN 0.582 nan 8.280 nan 0.000 0.531 122 G N 0.643 109.468 108.800 0.041 0.000 2.159 122 G HA2 -0.351 3.619 3.960 0.017 0.000 0.256 122 G HA3 -0.351 3.619 3.960 0.017 0.000 0.256 122 G C 0.319 175.353 174.900 0.223 0.000 0.977 122 G CA 0.050 45.200 45.100 0.083 0.000 0.652 122 G HN 0.436 nan 8.290 nan 0.000 0.531 123 F N 0.568 120.535 119.950 0.029 0.000 2.907 123 F HA -0.260 4.276 4.527 0.017 0.000 0.244 123 F C 1.535 177.395 175.800 0.101 0.000 1.007 123 F CA 2.070 60.094 58.000 0.040 0.000 0.872 123 F CB -1.624 37.368 39.000 -0.012 0.000 0.767 123 F HN 0.922 nan 8.300 nan 0.000 0.837 124 T N -2.418 112.277 114.554 0.236 0.000 3.022 124 T HA 0.340 4.700 4.350 0.017 0.000 0.250 124 T C 0.383 175.244 174.700 0.269 0.000 1.060 124 T CA 0.518 62.738 62.100 0.201 0.000 1.013 124 T CB 0.556 69.536 68.868 0.187 0.000 0.982 124 T HN 0.340 nan 8.240 nan 0.000 0.508 125 E N 1.625 121.916 120.200 0.152 0.000 2.312 125 E HA 0.562 4.922 4.350 0.017 0.000 0.267 125 E C -2.970 173.520 176.600 -0.184 0.000 0.894 125 E CA -2.542 53.836 56.400 -0.037 0.000 0.773 125 E CB 1.793 31.511 29.700 0.030 0.000 1.241 125 E HN 0.075 nan 8.360 nan 0.000 0.432 126 P HA 0.181 nan 4.420 nan 0.000 0.270 126 P C -0.678 176.551 177.300 -0.118 0.000 1.223 126 P CA 0.056 62.952 63.100 -0.340 0.000 0.785 126 P CB 0.535 31.885 31.700 -0.583 0.000 0.923 127 I N 1.404 121.982 120.570 0.013 0.000 2.533 127 I HA 0.313 4.493 4.170 0.017 0.000 0.290 127 I C -0.725 175.434 176.117 0.071 0.000 1.056 127 I CA -0.956 60.352 61.300 0.014 0.000 1.057 127 I CB 1.907 39.885 38.000 -0.038 0.000 1.240 127 I HN 0.119 nan 8.210 nan 0.000 0.423 128 L N 8.024 129.247 121.223 -0.001 0.000 2.296 128 L HA 0.562 4.912 4.340 0.017 0.000 0.286 128 L C -0.811 176.077 176.870 0.029 0.000 1.023 128 L CA -0.335 54.513 54.840 0.014 0.000 0.812 128 L CB 1.576 43.611 42.059 -0.040 0.000 1.223 128 L HN 0.327 nan 8.230 nan 0.000 0.421 129 V N 8.614 128.586 119.914 0.097 0.000 2.294 129 V HA 0.359 4.489 4.120 0.017 0.000 0.272 129 V C -1.500 174.630 176.094 0.058 0.000 1.027 129 V CA -0.926 61.416 62.300 0.069 0.000 0.823 129 V CB 1.102 33.016 31.823 0.152 0.000 1.030 129 V HN 0.732 nan 8.190 nan 0.000 0.457 130 P HA -0.046 nan 4.420 nan 0.000 0.221 130 P C 0.246 177.567 177.300 0.036 0.000 1.150 130 P CA 1.050 64.162 63.100 0.020 0.000 0.800 130 P CB 0.564 32.266 31.700 0.003 0.000 0.787 131 K N -0.386 120.036 120.400 0.036 0.000 2.426 131 K HA 0.228 4.558 4.320 0.017 0.000 0.251 131 K C 1.000 177.631 176.600 0.052 0.000 0.941 131 K CA -0.700 55.614 56.287 0.046 0.000 0.808 131 K CB 2.104 34.615 32.500 0.019 0.000 1.265 131 K HN -0.181 nan 8.250 nan 0.000 0.432 132 K N -0.061 120.379 120.400 0.067 0.000 2.418 132 K HA 0.016 4.346 4.320 0.017 0.000 0.195 132 K C -0.465 176.121 176.600 -0.024 0.000 1.035 132 K CA 0.403 56.710 56.287 0.034 0.000 1.003 132 K CB 0.050 32.558 32.500 0.013 0.000 0.793 132 K HN 0.412 nan 8.250 nan 0.000 0.494 133 D N 1.823 122.210 120.400 -0.022 0.000 2.586 133 D HA 0.022 4.673 4.640 0.017 0.000 0.234 133 D C 1.169 177.434 176.300 -0.058 0.000 1.132 133 D CA 1.691 55.666 54.000 -0.041 0.000 0.860 133 D CB 0.750 41.531 40.800 -0.032 0.000 1.159 133 D HN 0.472 nan 8.370 nan 0.000 0.490 134 G N 1.732 110.489 108.800 -0.072 0.000 2.225 134 G HA2 -0.317 3.653 3.960 0.017 0.000 0.254 134 G HA3 -0.317 3.653 3.960 0.017 0.000 0.254 134 G C 1.030 175.865 174.900 -0.107 0.000 0.988 134 G CA 0.219 45.267 45.100 -0.087 0.000 0.625 134 G HN 0.508 nan 8.290 nan 0.000 0.527 135 L N 0.637 121.798 121.223 -0.104 0.000 2.341 135 L HA 0.330 4.680 4.340 0.017 0.000 0.214 135 L C 2.360 179.135 176.870 -0.158 0.000 1.115 135 L CA 1.005 55.772 54.840 -0.122 0.000 0.820 135 L CB -0.317 41.693 42.059 -0.081 0.000 0.944 135 L HN 1.062 nan 8.230 nan 0.000 0.452 136 G N 1.214 109.924 108.800 -0.150 0.000 2.168 136 G HA2 -0.316 3.654 3.960 0.017 0.000 0.257 136 G HA3 -0.316 3.654 3.960 0.017 0.000 0.257 136 G C 0.025 174.795 174.900 -0.216 0.000 0.997 136 G CA 0.389 45.389 45.100 -0.166 0.000 0.708 136 G HN 0.246 nan 8.290 nan 0.000 0.520 137 L N 0.844 121.924 121.223 -0.239 0.000 2.319 137 L HA 0.742 5.092 4.340 0.017 0.000 0.280 137 L C 0.505 177.210 176.870 -0.275 0.000 1.099 137 L CA 0.147 54.793 54.840 -0.323 0.000 0.828 137 L CB 0.925 42.761 42.059 -0.372 0.000 1.150 137 L HN 0.716 nan 8.230 nan 0.000 0.442 138 A N 6.130 128.785 122.820 -0.277 0.000 2.271 138 A HA 0.734 5.064 4.320 0.017 0.000 0.317 138 A C -0.767 176.656 177.584 -0.268 0.000 1.245 138 A CA -0.068 51.832 52.037 -0.229 0.000 0.857 138 A CB 0.815 19.708 19.000 -0.179 0.000 1.175 138 A HN 1.112 nan 8.150 nan 0.000 0.512 139 V N 0.144 119.901 119.914 -0.262 0.000 3.114 139 V HA 0.818 4.948 4.120 0.017 0.000 0.308 139 V C -2.842 173.091 176.094 -0.268 0.000 1.168 139 V CA -2.055 60.059 62.300 -0.309 0.000 1.015 139 V CB 1.488 33.165 31.823 -0.243 0.000 1.050 139 V HN 0.738 nan 8.190 nan 0.000 0.433 140 P HA 0.443 nan 4.420 nan 0.000 0.274 140 P C -0.042 177.161 177.300 -0.162 0.000 1.246 140 P CA 0.038 62.904 63.100 -0.390 0.000 0.795 140 P CB 0.710 31.890 31.700 -0.868 0.000 1.006 141 A N 2.411 125.161 122.820 -0.116 0.000 2.507 141 A HA 0.205 4.536 4.320 0.017 0.000 0.235 141 A C -1.159 176.433 177.584 0.012 0.000 1.070 141 A CA -0.770 51.246 52.037 -0.036 0.000 0.768 141 A CB -1.087 17.888 19.000 -0.042 0.000 1.011 141 A HN 0.468 nan 8.150 nan 0.000 0.502 142 P HA -0.078 nan 4.420 nan 0.000 0.239 142 P C 0.907 178.166 177.300 -0.070 0.000 1.184 142 P CA 1.523 64.645 63.100 0.036 0.000 0.760 142 P CB -0.439 31.295 31.700 0.055 0.000 0.884 143 T N -4.841 109.629 114.554 -0.140 0.000 3.219 143 T HA 0.093 4.454 4.350 0.017 0.000 0.249 143 T C 0.120 174.355 174.700 -0.775 0.000 1.099 143 T CA -0.471 61.387 62.100 -0.404 0.000 0.988 143 T CB -1.015 67.766 68.868 -0.145 0.000 0.999 143 T HN -0.092 nan 8.240 nan 0.000 0.550 144 F N 2.902 122.509 119.950 -0.572 0.000 2.404 144 F HA 0.543 5.081 4.527 0.018 0.000 0.358 144 F C -0.707 174.879 175.800 -0.357 0.000 1.120 144 F CA -1.685 56.080 58.000 -0.393 0.000 1.144 144 F CB 0.406 39.313 39.000 -0.155 0.000 1.133 144 F HN 0.039 nan 8.300 nan 0.000 0.495 145 Y N 3.843 124.011 120.300 -0.220 0.000 2.596 145 Y HA 0.343 4.904 4.550 0.018 0.000 0.326 145 Y C 1.029 176.842 175.900 -0.145 0.000 1.167 145 Y CA -1.039 57.018 58.100 -0.072 0.000 1.246 145 Y CB 0.282 38.761 38.460 0.032 0.000 1.347 145 Y HN 0.282 nan 8.280 nan 0.000 0.515 146 V N 0.165 120.167 119.914 0.146 0.000 2.469 146 V HA -0.282 3.849 4.120 0.017 0.000 0.251 146 V C 1.980 178.133 176.094 0.099 0.000 1.064 146 V CA 2.413 64.708 62.300 -0.009 0.000 1.066 146 V CB -1.047 30.546 31.823 -0.384 0.000 0.667 146 V HN 0.939 nan 8.190 nan 0.000 0.461 147 S N -0.210 115.630 115.700 0.233 0.000 2.382 147 S HA -0.249 4.231 4.470 0.017 0.000 0.228 147 S C 1.643 176.235 174.600 -0.014 0.000 1.027 147 S CA 1.604 59.867 58.200 0.104 0.000 0.991 147 S CB -0.494 62.701 63.200 -0.009 0.000 0.823 147 S HN 0.632 nan 8.310 nan 0.000 0.469 148 D N 1.505 121.830 120.400 -0.125 0.000 2.117 148 D HA -0.012 4.639 4.640 0.017 0.000 0.198 148 D C 2.187 178.434 176.300 -0.089 0.000 0.982 148 D CA 1.026 54.863 54.000 -0.271 0.000 0.828 148 D CB -0.421 39.824 40.800 -0.925 0.000 0.967 148 D HN 0.325 nan 8.370 nan 0.000 0.464 149 V N 1.597 121.447 119.914 -0.107 0.000 2.282 149 V HA -0.253 3.877 4.120 0.017 0.000 0.249 149 V C 2.527 178.704 176.094 0.139 0.000 1.057 149 V CA 1.835 64.221 62.300 0.143 0.000 1.032 149 V CB -0.488 31.409 31.823 0.122 0.000 0.645 149 V HN 0.239 nan 8.190 nan 0.000 0.447 150 E N 0.184 120.433 120.200 0.083 0.000 2.085 150 E HA -0.267 4.093 4.350 0.017 0.000 0.194 150 E C 2.093 178.717 176.600 0.039 0.000 0.994 150 E CA 1.593 58.038 56.400 0.076 0.000 0.801 150 E CB -0.095 29.648 29.700 0.072 0.000 0.743 150 E HN 0.616 nan 8.360 nan 0.000 0.453 151 N N -0.297 118.389 118.700 -0.024 0.000 2.084 151 N HA -0.166 4.584 4.740 0.017 0.000 0.190 151 N C 1.623 177.037 175.510 -0.159 0.000 1.030 151 N CA 1.303 54.260 53.050 -0.156 0.000 0.849 151 N CB -0.469 37.816 38.487 -0.338 0.000 1.012 151 N HN 0.323 nan 8.380 nan 0.000 0.423 152 Y N 0.150 120.526 120.300 0.127 0.000 2.448 152 Y HA 0.100 4.660 4.550 0.017 0.000 0.289 152 Y C 2.298 178.269 175.900 0.118 0.000 1.114 152 Y CA 0.179 58.381 58.100 0.171 0.000 1.235 152 Y CB -0.145 38.520 38.460 0.340 0.000 1.045 152 Y HN -0.177 nan 8.280 nan 0.000 0.554 153 V N -1.065 118.989 119.914 0.234 0.000 2.407 153 V HA 0.201 4.331 4.120 0.017 0.000 0.245 153 V C 0.873 177.035 176.094 0.115 0.000 1.041 153 V CA 1.263 63.663 62.300 0.167 0.000 1.040 153 V CB -0.751 31.160 31.823 0.148 0.000 0.671 153 V HN 0.489 nan 8.190 nan 0.000 0.455 154 G N 0.545 109.398 108.800 0.088 0.000 3.400 154 G HA2 -0.038 3.932 3.960 0.017 0.000 0.679 154 G HA3 -0.038 3.932 3.960 0.017 0.000 0.679 154 G C -1.791 173.144 174.900 0.057 0.000 1.239 154 G CA -0.169 44.965 45.100 0.057 0.000 1.049 154 G HN 0.121 nan 8.290 nan 0.000 0.539 155 P HA -0.075 nan 4.420 nan 0.000 0.219 155 P C 1.105 178.438 177.300 0.055 0.000 1.146 155 P CA 1.192 64.323 63.100 0.052 0.000 0.808 155 P CB 0.366 32.086 31.700 0.034 0.000 0.779 156 E N -0.560 119.667 120.200 0.045 0.000 2.478 156 E HA -0.005 4.355 4.350 0.017 0.000 0.194 156 E C 0.970 177.597 176.600 0.045 0.000 1.045 156 E CA -0.115 56.310 56.400 0.042 0.000 0.868 156 E CB -0.319 29.400 29.700 0.032 0.000 0.885 156 E HN 0.249 nan 8.360 nan 0.000 0.505 157 R N 1.466 121.998 120.500 0.052 0.000 2.522 157 R HA 0.017 4.367 4.340 0.017 0.000 0.284 157 R C 0.067 176.397 176.300 0.049 0.000 1.032 157 R CA 0.156 56.287 56.100 0.052 0.000 1.049 157 R CB 0.446 30.784 30.300 0.063 0.000 0.956 157 R HN -0.214 nan 8.270 nan 0.000 0.422 158 S N 4.002 119.726 115.700 0.039 0.000 2.505 158 S HA 0.362 4.842 4.470 0.017 0.000 0.276 158 S C -0.336 174.280 174.600 0.026 0.000 1.274 158 S CA -0.403 57.816 58.200 0.032 0.000 1.053 158 S CB 0.197 63.411 63.200 0.024 0.000 0.919 158 S HN 0.483 nan 8.310 nan 0.000 0.490 159 V N 2.373 122.297 119.914 0.016 0.000 2.914 159 V HA 0.636 4.766 4.120 0.017 0.000 0.314 159 V C -0.743 175.332 176.094 -0.033 0.000 1.084 159 V CA -1.172 61.122 62.300 -0.010 0.000 0.963 159 V CB 1.935 33.733 31.823 -0.041 0.000 1.025 159 V HN 0.692 nan 8.190 nan 0.000 0.432 160 D N 2.363 122.737 120.400 -0.045 0.000 2.317 160 D HA 0.485 5.135 4.640 0.017 0.000 0.252 160 D C -0.465 175.771 176.300 -0.107 0.000 1.174 160 D CA 0.238 54.205 54.000 -0.056 0.000 0.866 160 D CB 1.902 42.678 40.800 -0.041 0.000 1.127 160 D HN 0.506 nan 8.370 nan 0.000 0.467 161 V N 2.668 122.526 119.914 -0.093 0.000 2.495 161 V HA 0.287 4.418 4.120 0.017 0.000 0.298 161 V C 0.385 176.439 176.094 -0.068 0.000 1.031 161 V CA -0.634 61.596 62.300 -0.117 0.000 0.871 161 V CB 2.102 33.882 31.823 -0.073 0.000 0.988 161 V HN 0.457 nan 8.190 nan 0.000 0.432 162 T N 3.091 117.609 114.554 -0.060 0.000 2.767 162 T HA 0.220 4.581 4.350 0.017 0.000 0.284 162 T C -0.293 174.401 174.700 -0.010 0.000 0.973 162 T CA -0.260 61.819 62.100 -0.034 0.000 0.996 162 T CB 0.925 69.771 68.868 -0.036 0.000 0.927 162 T HN 0.711 nan 8.240 nan 0.000 0.456 163 D N 3.731 124.122 120.400 -0.015 0.000 2.422 163 D HA 0.123 4.773 4.640 0.017 0.000 0.227 163 D C 1.251 177.558 176.300 0.011 0.000 1.190 163 D CA -0.378 53.616 54.000 -0.009 0.000 0.905 163 D CB 0.764 41.551 40.800 -0.021 0.000 1.034 163 D HN 0.205 nan 8.370 nan 0.000 0.507 164 V N 3.410 123.347 119.914 0.038 0.000 2.392 164 V HA -0.280 3.850 4.120 0.017 0.000 0.249 164 V C 2.557 178.676 176.094 0.041 0.000 1.059 164 V CA 2.442 64.779 62.300 0.061 0.000 1.051 164 V CB -0.927 30.960 31.823 0.107 0.000 0.658 164 V HN 0.716 nan 8.190 nan 0.000 0.455 165 T N -2.434 112.139 114.554 0.032 0.000 3.072 165 T HA -0.100 4.260 4.350 0.017 0.000 0.266 165 T C 1.510 176.206 174.700 -0.006 0.000 1.127 165 T CA 1.049 63.159 62.100 0.016 0.000 1.107 165 T CB -0.111 68.771 68.868 0.023 0.000 0.910 165 T HN 0.386 nan 8.240 nan 0.000 0.513 166 K N -0.119 120.276 120.400 -0.008 0.000 2.380 166 K HA 0.287 4.617 4.320 0.017 0.000 0.198 166 K C 0.618 177.202 176.600 -0.026 0.000 1.070 166 K CA -0.087 56.188 56.287 -0.020 0.000 1.040 166 K CB 0.344 32.833 32.500 -0.018 0.000 0.903 166 K HN -0.039 nan 8.250 nan 0.000 0.549 167 Q N 0.440 120.231 119.800 -0.015 0.000 2.480 167 Q HA -0.238 4.112 4.340 0.017 0.000 0.265 167 Q C -0.536 175.453 176.000 -0.018 0.000 1.072 167 Q CA 1.267 57.064 55.803 -0.011 0.000 1.018 167 Q CB -1.938 26.789 28.738 -0.018 0.000 1.433 167 Q HN 0.568 nan 8.270 nan 0.000 0.513 168 K N 0.024 120.412 120.400 -0.020 0.000 2.203 168 K HA 0.513 4.843 4.320 0.017 0.000 0.251 168 K C -0.690 175.895 176.600 -0.025 0.000 0.944 168 K CA -0.743 55.530 56.287 -0.023 0.000 0.829 168 K CB 1.704 34.190 32.500 -0.023 0.000 1.125 168 K HN -0.264 nan 8.250 nan 0.000 0.430 169 D N 1.732 122.114 120.400 -0.029 0.000 2.332 169 D HA 0.448 5.098 4.640 0.017 0.000 0.252 169 D C -0.128 176.156 176.300 -0.028 0.000 1.050 169 D CA -0.251 53.729 54.000 -0.033 0.000 0.970 169 D CB 1.504 42.281 40.800 -0.038 0.000 1.141 169 D HN 0.873 nan 8.370 nan 0.000 0.485 170 C N -1.378 117.905 119.300 -0.028 0.000 3.320 170 C HA 0.626 5.097 4.460 0.017 0.000 0.335 170 C C -1.210 173.769 174.990 -0.018 0.000 1.430 170 C CA -1.021 57.985 59.018 -0.020 0.000 1.271 170 C CB 1.954 29.684 27.740 -0.016 0.000 1.609 170 C HN 0.351 nan 8.230 nan 0.000 0.457 171 K N 1.345 121.740 120.400 -0.008 0.000 2.203 171 K HA 0.825 5.155 4.320 0.017 0.000 0.251 171 K C -0.622 175.985 176.600 0.012 0.000 0.944 171 K CA -0.061 56.224 56.287 -0.002 0.000 0.829 171 K CB 1.778 34.279 32.500 0.002 0.000 1.125 171 K HN 1.036 nan 8.250 nan 0.000 0.430 172 M N -0.789 118.825 119.600 0.023 0.000 2.643 172 M HA 0.445 4.935 4.480 0.017 0.000 0.276 172 M C -1.455 174.881 176.300 0.060 0.000 1.200 172 M CA -1.143 54.185 55.300 0.047 0.000 0.863 172 M CB 1.408 34.049 32.600 0.068 0.000 1.711 172 M HN 0.017 nan 8.290 nan 0.000 0.492 173 K N 1.232 121.674 120.400 0.070 0.000 2.382 173 K HA 0.210 4.540 4.320 0.017 0.000 0.275 173 K C 0.598 177.268 176.600 0.116 0.000 1.009 173 K CA -0.391 55.942 56.287 0.077 0.000 0.970 173 K CB 0.595 33.136 32.500 0.068 0.000 0.934 173 K HN 0.662 nan 8.250 nan 0.000 0.479 174 L N 3.906 125.196 121.223 0.113 0.000 2.081 174 L HA -0.272 4.078 4.340 0.017 0.000 0.212 174 L C 2.185 179.172 176.870 0.195 0.000 1.080 174 L CA 2.503 57.439 54.840 0.160 0.000 0.754 174 L CB -0.915 41.219 42.059 0.125 0.000 0.893 174 L HN 0.765 nan 8.230 nan 0.000 0.433 175 K N -0.348 120.133 120.400 0.135 0.000 2.074 175 K HA -0.196 4.135 4.320 0.017 0.000 0.209 175 K C 2.095 178.780 176.600 0.141 0.000 1.048 175 K CA 2.236 58.595 56.287 0.120 0.000 0.926 175 K CB -1.802 30.745 32.500 0.079 0.000 0.713 175 K HN 0.670 nan 8.250 nan 0.000 0.444 176 E N -0.265 120.025 120.200 0.150 0.000 2.107 176 E HA 0.045 4.405 4.350 0.017 0.000 0.191 176 E C 1.853 178.582 176.600 0.215 0.000 0.982 176 E CA 1.164 57.655 56.400 0.152 0.000 0.809 176 E CB -0.656 29.118 29.700 0.123 0.000 0.756 176 E HN 0.715 nan 8.360 nan 0.000 0.459 177 F N 1.014 121.041 119.950 0.128 0.000 2.102 177 F HA -0.117 4.420 4.527 0.018 0.000 0.298 177 F C 2.382 178.347 175.800 0.275 0.000 1.105 177 F CA 1.744 59.857 58.000 0.189 0.000 1.239 177 F CB -0.216 38.859 39.000 0.125 0.000 0.991 177 F HN 0.080 nan 8.300 nan 0.000 0.474 178 V N 0.308 120.344 119.914 0.204 0.000 2.407 178 V HA -0.310 3.821 4.120 0.017 0.000 0.248 178 V C 2.063 178.266 176.094 0.182 0.000 1.055 178 V CA 2.225 64.617 62.300 0.152 0.000 1.049 178 V CB -0.810 31.150 31.823 0.227 0.000 0.662 178 V HN 0.295 nan 8.190 nan 0.000 0.455 179 D N -0.973 119.519 120.400 0.152 0.000 2.117 179 D HA -0.228 4.423 4.640 0.017 0.000 0.197 179 D C 1.959 178.315 176.300 0.093 0.000 0.987 179 D CA 1.567 55.646 54.000 0.131 0.000 0.829 179 D CB -0.222 40.641 40.800 0.105 0.000 0.961 179 D HN 0.616 nan 8.370 nan 0.000 0.460 180 Y N -0.342 119.921 120.300 -0.062 0.000 2.145 180 Y HA -0.279 4.282 4.550 0.017 0.000 0.286 180 Y C 2.113 177.900 175.900 -0.188 0.000 1.145 180 Y CA 1.657 59.683 58.100 -0.123 0.000 1.148 180 Y CB -0.927 37.439 38.460 -0.157 0.000 0.981 180 Y HN 0.090 nan 8.280 nan 0.000 0.507 181 Y N -0.221 119.649 120.300 -0.718 0.000 2.165 181 Y HA -0.314 4.247 4.550 0.018 0.000 0.286 181 Y C 1.419 176.917 175.900 -0.671 0.000 1.155 181 Y CA 2.107 59.688 58.100 -0.865 0.000 1.164 181 Y CB -0.748 37.257 38.460 -0.759 0.000 0.978 181 Y HN 0.234 nan 8.280 nan 0.000 0.513 182 Y N -0.270 119.924 120.300 -0.178 0.000 2.471 182 Y HA 0.134 4.694 4.550 0.017 0.000 0.286 182 Y C 1.291 177.064 175.900 -0.213 0.000 1.188 182 Y CA 0.401 58.399 58.100 -0.170 0.000 1.286 182 Y CB -0.259 38.173 38.460 -0.046 0.000 1.072 182 Y HN -0.064 nan 8.280 nan 0.000 0.517 183 S N -0.028 115.561 115.700 -0.184 0.000 2.565 183 S HA 0.166 4.646 4.470 0.017 0.000 0.276 183 S C 0.268 174.752 174.600 -0.194 0.000 1.326 183 S CA -0.456 57.652 58.200 -0.154 0.000 1.045 183 S CB 0.720 63.831 63.200 -0.149 0.000 0.918 183 S HN 0.237 nan 8.310 nan 0.000 0.505 184 T N 2.472 116.956 114.554 -0.117 0.000 2.907 184 T HA 0.490 4.851 4.350 0.017 0.000 0.284 184 T C 0.586 175.237 174.700 -0.082 0.000 1.004 184 T CA 0.984 63.019 62.100 -0.108 0.000 1.063 184 T CB -0.167 68.656 68.868 -0.074 0.000 0.992 184 T HN 1.830 nan 8.240 nan 0.000 0.483 185 N N 2.184 120.839 118.700 -0.076 0.000 2.780 185 N HA -0.171 4.579 4.740 0.017 0.000 0.247 185 N C -0.036 175.451 175.510 -0.039 0.000 1.076 185 N CA 1.090 54.112 53.050 -0.046 0.000 0.688 185 N CB -2.336 36.134 38.487 -0.028 0.000 0.957 185 N HN 0.887 nan 8.380 nan 0.000 0.551 186 R N -0.286 120.170 120.500 -0.072 0.000 2.446 186 R HA 0.399 4.750 4.340 0.017 0.000 0.314 186 R C 1.848 178.177 176.300 0.050 0.000 1.003 186 R CA 0.717 56.803 56.100 -0.024 0.000 1.018 186 R CB 0.482 30.715 30.300 -0.112 0.000 0.945 186 R HN 0.796 nan 8.270 nan 0.000 0.419 187 K N 3.920 124.375 120.400 0.091 0.000 2.137 187 K HA -0.014 4.317 4.320 0.017 0.000 0.202 187 K C 0.997 177.653 176.600 0.093 0.000 1.052 187 K CA 1.014 57.344 56.287 0.071 0.000 0.961 187 K CB -0.049 32.485 32.500 0.056 0.000 0.741 187 K HN 0.502 nan 8.250 nan 0.000 0.452 188 R N -0.640 119.953 120.500 0.155 0.000 2.573 188 R HA 0.559 4.909 4.340 0.017 0.000 0.272 188 R C -0.896 175.521 176.300 0.196 0.000 1.009 188 R CA -0.742 55.430 56.100 0.119 0.000 1.059 188 R CB 2.135 32.443 30.300 0.013 0.000 1.112 188 R HN 0.059 nan 8.270 nan 0.000 0.517 189 V N 4.460 124.451 119.914 0.128 0.000 2.294 189 V HA 0.329 4.459 4.120 0.017 0.000 0.272 189 V C -0.446 175.731 176.094 0.139 0.000 1.027 189 V CA -0.414 61.989 62.300 0.172 0.000 0.823 189 V CB 0.457 32.357 31.823 0.129 0.000 1.030 189 V HN 0.468 nan 8.190 nan 0.000 0.457 190 L N 5.153 126.498 121.223 0.204 0.000 2.362 190 L HA 0.721 5.071 4.340 0.017 0.000 0.271 190 L C -0.477 176.621 176.870 0.380 0.000 1.002 190 L CA -0.687 54.239 54.840 0.143 0.000 0.818 190 L CB 2.377 44.333 42.059 -0.172 0.000 1.298 190 L HN 0.746 nan 8.230 nan 0.000 0.420 191 N N 0.618 119.452 118.700 0.223 0.000 2.357 191 N HA 0.600 5.350 4.740 0.017 0.000 0.284 191 N C -1.506 173.914 175.510 -0.150 0.000 1.236 191 N CA -0.758 52.390 53.050 0.163 0.000 0.774 191 N CB 2.121 40.681 38.487 0.121 0.000 1.534 191 N HN 0.190 nan 8.380 nan 0.000 0.478 192 V N 0.825 120.560 119.914 -0.298 0.000 2.334 192 V HA 0.487 4.618 4.120 0.017 0.000 0.281 192 V C 0.245 176.257 176.094 -0.136 0.000 1.016 192 V CA -0.270 61.817 62.300 -0.354 0.000 0.832 192 V CB 0.889 32.366 31.823 -0.578 0.000 0.999 192 V HN 1.050 nan 8.190 nan 0.000 0.439 193 T N -0.214 114.284 114.554 -0.093 0.000 3.275 193 T HA 0.204 4.564 4.350 0.017 0.000 0.298 193 T C 0.526 175.188 174.700 -0.062 0.000 0.988 193 T CA -0.197 61.873 62.100 -0.050 0.000 0.936 193 T CB -0.225 68.609 68.868 -0.055 0.000 1.159 193 T HN 0.428 nan 8.240 nan 0.000 0.519 194 N N 0.702 119.396 118.700 -0.010 0.000 2.307 194 N HA 0.234 4.984 4.740 0.017 0.000 0.248 194 N C -0.683 174.974 175.510 0.246 0.000 1.322 194 N CA -0.421 52.664 53.050 0.058 0.000 0.861 194 N CB 0.431 38.920 38.487 0.002 0.000 1.303 194 N HN 0.299 nan 8.380 nan 0.000 0.498 195 L N 1.616 122.992 121.223 0.254 0.000 2.385 195 L HA 0.407 4.757 4.340 0.017 0.000 0.285 195 L C -0.138 176.925 176.870 0.322 0.000 1.125 195 L CA 0.140 55.123 54.840 0.238 0.000 0.890 195 L CB 0.052 42.206 42.059 0.159 0.000 1.251 195 L HN 0.035 nan 8.230 nan 0.000 0.445 196 E N 4.706 124.981 120.200 0.125 0.000 2.130 196 E HA 0.082 4.443 4.350 0.017 0.000 0.284 196 E C -0.252 176.312 176.600 -0.061 0.000 1.018 196 E CA -0.300 55.957 56.400 -0.238 0.000 0.817 196 E CB 0.595 29.988 29.700 -0.510 0.000 1.078 196 E HN 0.597 nan 8.360 nan 0.000 0.396 197 F N 2.106 121.996 119.950 -0.099 0.000 2.647 197 F HA 0.198 4.736 4.527 0.019 0.000 0.300 197 F C 1.487 177.245 175.800 -0.071 0.000 1.106 197 F CA -0.204 57.774 58.000 -0.036 0.000 1.313 197 F CB -0.110 38.916 39.000 0.044 0.000 1.007 197 F HN 0.253 nan 8.300 nan 0.000 0.536 198 S N -0.054 115.423 115.700 -0.372 0.000 2.442 198 S HA -0.236 4.244 4.470 0.017 0.000 0.236 198 S C 1.136 175.656 174.600 -0.133 0.000 1.007 198 S CA 1.180 59.199 58.200 -0.301 0.000 0.965 198 S CB -0.767 62.240 63.200 -0.322 0.000 0.773 198 S HN 0.630 nan 8.310 nan 0.000 0.504 199 D N 1.783 122.138 120.400 -0.075 0.000 2.460 199 D HA 0.139 4.789 4.640 0.017 0.000 0.229 199 D C 0.634 176.942 176.300 0.013 0.000 1.170 199 D CA 0.152 54.132 54.000 -0.034 0.000 0.827 199 D CB -0.355 40.425 40.800 -0.033 0.000 0.973 199 D HN 0.546 nan 8.370 nan 0.000 0.496 200 T N -4.071 110.512 114.554 0.048 0.000 2.864 200 T HA 0.422 4.782 4.350 0.017 0.000 0.289 200 T C 1.000 175.731 174.700 0.052 0.000 1.082 200 T CA -0.939 61.210 62.100 0.082 0.000 1.009 200 T CB 2.084 71.047 68.868 0.159 0.000 1.234 200 T HN -0.156 nan 8.240 nan 0.000 0.526 201 R N -0.354 120.187 120.500 0.068 0.000 2.189 201 R HA 0.059 4.409 4.340 0.017 0.000 0.223 201 R C 2.139 178.337 176.300 -0.169 0.000 1.092 201 R CA 1.061 57.169 56.100 0.015 0.000 0.989 201 R CB -0.388 30.005 30.300 0.155 0.000 0.876 201 R HN 0.636 nan 8.270 nan 0.000 0.457 202 M N 0.299 119.889 119.600 -0.017 0.000 2.557 202 M HA -0.092 4.399 4.480 0.017 0.000 0.259 202 M C 2.073 178.298 176.300 -0.125 0.000 1.086 202 M CA 0.909 56.121 55.300 -0.146 0.000 1.096 202 M CB 0.105 32.729 32.600 0.039 0.000 1.424 202 M HN 0.024 nan 8.290 nan 0.000 0.488 203 S N -0.044 115.671 115.700 0.026 0.000 2.382 203 S HA -0.140 4.340 4.470 0.017 0.000 0.228 203 S C 1.852 176.365 174.600 -0.145 0.000 1.027 203 S CA 1.864 60.090 58.200 0.043 0.000 0.991 203 S CB -0.307 62.853 63.200 -0.067 0.000 0.823 203 S HN 0.754 nan 8.310 nan 0.000 0.469 204 S N -0.096 115.392 115.700 -0.353 0.000 2.555 204 S HA 0.066 4.546 4.470 0.017 0.000 0.230 204 S C 1.120 175.576 174.600 -0.239 0.000 0.978 204 S CA 0.347 58.353 58.200 -0.323 0.000 0.934 204 S CB -0.672 62.324 63.200 -0.340 0.000 0.766 204 S HN 0.510 nan 8.310 nan 0.000 0.533 205 F N 1.529 121.381 119.950 -0.164 0.000 2.776 205 F HA 0.439 4.977 4.527 0.019 0.000 0.300 205 F C 0.511 176.120 175.800 -0.319 0.000 1.116 205 F CA -1.077 56.751 58.000 -0.288 0.000 1.375 205 F CB -0.203 38.519 39.000 -0.462 0.000 1.109 205 F HN 0.040 nan 8.300 nan 0.000 0.585 206 V N 1.090 120.955 119.914 -0.081 0.000 2.531 206 V HA 0.397 4.528 4.120 0.017 0.000 0.301 206 V C -0.537 175.476 176.094 -0.135 0.000 1.034 206 V CA -0.800 61.409 62.300 -0.151 0.000 0.865 206 V CB 2.259 34.034 31.823 -0.081 0.000 0.995 206 V HN -0.110 nan 8.190 nan 0.000 0.424 207 E N 5.120 125.205 120.200 -0.192 0.000 2.218 207 E HA 0.443 4.803 4.350 0.017 0.000 0.263 207 E C -2.775 173.614 176.600 -0.352 0.000 0.879 207 E CA -2.101 54.169 56.400 -0.217 0.000 0.762 207 E CB 2.582 32.164 29.700 -0.196 0.000 1.166 207 E HN 0.355 nan 8.360 nan 0.000 0.415 208 P HA 0.093 nan 4.420 nan 0.000 0.269 208 P C -2.462 174.412 177.300 -0.710 0.000 1.217 208 P CA -1.024 61.593 63.100 -0.806 0.000 0.783 208 P CB -0.261 31.157 31.700 -0.469 0.000 0.898 209 P HA -0.073 nan 4.420 nan 0.000 0.266 209 P C 0.449 177.528 177.300 -0.368 0.000 1.193 209 P CA 0.564 63.371 63.100 -0.488 0.000 0.770 209 P CB 0.265 31.768 31.700 -0.328 0.000 0.836 210 D N 1.558 121.794 120.400 -0.272 0.000 2.133 210 D HA -0.174 4.476 4.640 0.017 0.000 0.195 210 D C 1.649 177.807 176.300 -0.236 0.000 0.997 210 D CA 1.279 55.143 54.000 -0.227 0.000 0.840 210 D CB -0.395 40.296 40.800 -0.180 0.000 0.947 210 D HN 0.282 nan 8.370 nan 0.000 0.452 211 I N 0.524 120.940 120.570 -0.257 0.000 2.361 211 I HA -0.218 3.962 4.170 0.017 0.000 0.251 211 I C 2.132 178.052 176.117 -0.330 0.000 1.133 211 I CA 0.866 61.998 61.300 -0.280 0.000 1.413 211 I CB -0.093 37.689 38.000 -0.363 0.000 1.073 211 I HN -0.178 nan 8.210 nan 0.000 0.424 212 V N 0.580 120.248 119.914 -0.412 0.000 2.307 212 V HA -0.291 3.839 4.120 0.017 0.000 0.245 212 V C 2.485 178.308 176.094 -0.452 0.000 1.045 212 V CA 2.007 63.901 62.300 -0.677 0.000 1.024 212 V CB -0.808 30.606 31.823 -0.682 0.000 0.651 212 V HN 0.388 nan 8.190 nan 0.000 0.449 213 K N -0.189 120.028 120.400 -0.305 0.000 2.097 213 K HA -0.160 4.170 4.320 0.017 0.000 0.206 213 K C 2.255 178.765 176.600 -0.149 0.000 1.049 213 K CA 1.031 57.201 56.287 -0.196 0.000 0.933 213 K CB -0.175 32.220 32.500 -0.175 0.000 0.717 213 K HN 0.286 nan 8.250 nan 0.000 0.442 214 K N 0.853 121.161 120.400 -0.154 0.000 2.097 214 K HA -0.051 4.279 4.320 0.017 0.000 0.205 214 K C 2.090 178.668 176.600 -0.037 0.000 1.050 214 K CA 1.071 57.300 56.287 -0.096 0.000 0.938 214 K CB -0.136 32.307 32.500 -0.096 0.000 0.718 214 K HN 0.190 nan 8.250 nan 0.000 0.442 215 L N 0.875 122.076 121.223 -0.036 0.000 2.209 215 L HA 0.021 4.372 4.340 0.017 0.000 0.207 215 L C 1.227 178.261 176.870 0.274 0.000 1.094 215 L CA -0.036 54.883 54.840 0.132 0.000 0.790 215 L CB -0.125 42.019 42.059 0.141 0.000 0.932 215 L HN -0.027 nan 8.230 nan 0.000 0.447 216 S N -0.416 115.382 115.700 0.163 0.000 2.546 216 S HA -0.108 4.372 4.470 0.017 0.000 0.290 216 S C 0.836 175.638 174.600 0.335 0.000 1.262 216 S CA -0.412 57.962 58.200 0.290 0.000 1.083 216 S CB 0.265 63.560 63.200 0.158 0.000 0.859 216 S HN 0.218 nan 8.310 nan 0.000 0.495 217 W N 4.058 125.508 121.300 0.249 0.000 2.363 217 W HA -0.050 4.620 4.660 0.017 0.000 0.296 217 W C 2.234 178.880 176.519 0.212 0.000 1.212 217 W CA 0.389 57.881 57.345 0.246 0.000 1.260 217 W CB -1.481 28.207 29.460 0.381 0.000 1.131 217 W HN 0.608 nan 8.180 nan 0.000 0.530 218 V N 0.113 120.323 119.914 0.494 0.000 2.358 218 V HA -0.266 3.864 4.120 0.017 0.000 0.246 218 V C 2.167 178.368 176.094 0.180 0.000 1.047 218 V CA 2.313 64.839 62.300 0.377 0.000 1.035 218 V CB -0.868 31.086 31.823 0.218 0.000 0.658 218 V HN 0.032 nan 8.190 nan 0.000 0.452 219 E N 0.702 120.956 120.200 0.089 0.000 2.110 219 E HA -0.192 4.168 4.350 0.017 0.000 0.193 219 E C 1.991 178.540 176.600 -0.084 0.000 0.988 219 E CA 1.714 58.107 56.400 -0.011 0.000 0.804 219 E CB -0.175 29.503 29.700 -0.037 0.000 0.745 219 E HN 0.617 nan 8.360 nan 0.000 0.458 220 N N -1.358 117.204 118.700 -0.230 0.000 2.402 220 N HA -0.050 4.700 4.740 0.017 0.000 0.174 220 N C 0.565 175.828 175.510 -0.412 0.000 1.027 220 N CA 0.818 53.562 53.050 -0.510 0.000 0.891 220 N CB 0.201 38.062 38.487 -1.045 0.000 1.016 220 N HN 0.275 nan 8.380 nan 0.000 0.439 221 Y N -1.772 118.574 120.300 0.077 0.000 2.453 221 Y HA 0.249 4.807 4.550 0.014 0.000 0.247 221 Y C 0.330 176.209 175.900 -0.036 0.000 1.124 221 Y CA -1.106 57.011 58.100 0.028 0.000 1.243 221 Y CB 0.049 38.522 38.460 0.021 0.000 1.213 221 Y HN 0.063 nan 8.280 nan 0.000 0.523 222 W N 6.717 127.956 121.300 -0.102 0.000 2.308 222 W HA 0.361 5.026 4.660 0.007 0.000 0.311 222 W C -2.729 173.607 176.519 -0.305 0.000 1.088 222 W CA -2.846 54.256 57.345 -0.404 0.000 1.309 222 W CB 0.976 30.370 29.460 -0.110 0.000 1.229 222 W HN -0.044 nan 8.180 nan 0.000 0.427 223 P HA -0.000 nan 4.420 nan 0.000 0.272 223 P C 0.511 177.885 177.300 0.122 0.000 1.223 223 P CA 0.341 63.429 63.100 -0.019 0.000 0.784 223 P CB 1.487 33.150 31.700 -0.062 0.000 0.923 224 D N 0.831 121.286 120.400 0.092 0.000 2.219 224 D HA -0.134 4.516 4.640 0.017 0.000 0.205 224 D C 0.953 177.314 176.300 0.102 0.000 0.970 224 D CA 1.354 55.410 54.000 0.093 0.000 0.851 224 D CB -0.248 40.582 40.800 0.050 0.000 0.943 224 D HN 0.556 nan 8.370 nan 0.000 0.488 225 D N 0.283 120.739 120.400 0.093 0.000 2.336 225 D HA 0.140 4.791 4.640 0.017 0.000 0.228 225 D C 0.397 176.766 176.300 0.115 0.000 1.120 225 D CA -0.275 53.781 54.000 0.093 0.000 0.839 225 D CB -0.401 40.447 40.800 0.079 0.000 0.932 225 D HN -0.058 nan 8.370 nan 0.000 0.509 226 A N 0.531 123.441 122.820 0.151 0.000 2.498 226 A HA 0.245 4.576 4.320 0.017 0.000 0.239 226 A C 1.316 179.005 177.584 0.174 0.000 1.068 226 A CA -0.334 51.804 52.037 0.170 0.000 0.766 226 A CB 0.220 19.349 19.000 0.214 0.000 1.003 226 A HN 0.307 nan 8.150 nan 0.000 0.497 227 L N 1.481 122.775 121.223 0.118 0.000 2.418 227 L HA 0.081 4.432 4.340 0.017 0.000 0.218 227 L C 0.241 177.187 176.870 0.126 0.000 1.125 227 L CA 0.386 55.279 54.840 0.087 0.000 0.835 227 L CB -0.520 41.550 42.059 0.017 0.000 0.953 227 L HN 0.538 nan 8.230 nan 0.000 0.454 228 L N 0.508 121.848 121.223 0.196 0.000 2.307 228 L HA 0.449 4.799 4.340 0.017 0.000 0.282 228 L C 0.531 177.681 176.870 0.467 0.000 1.051 228 L CA -0.626 54.382 54.840 0.281 0.000 0.804 228 L CB 1.397 43.615 42.059 0.266 0.000 1.197 228 L HN -0.037 nan 8.230 nan 0.000 0.431 229 A N 4.072 127.071 122.820 0.299 0.000 2.477 229 A HA 0.186 4.516 4.320 0.017 0.000 0.246 229 A C 0.153 177.763 177.584 0.043 0.000 1.078 229 A CA -0.246 51.892 52.037 0.169 0.000 0.770 229 A CB 0.003 19.041 19.000 0.063 0.000 1.011 229 A HN 0.718 nan 8.150 nan 0.000 0.494 230 K N 2.177 122.397 120.400 -0.300 0.000 2.469 230 K HA 0.137 4.467 4.320 0.017 0.000 0.274 230 K C -2.372 173.885 176.600 -0.571 0.000 0.983 230 K CA -0.847 54.882 56.287 -0.931 0.000 0.974 230 K CB -0.043 31.989 32.500 -0.781 0.000 0.913 230 K HN 0.425 nan 8.250 nan 0.000 0.493 231 P HA -0.046 nan 4.420 nan 0.000 0.262 231 P C -0.843 176.242 177.300 -0.359 0.000 1.199 231 P CA 0.304 63.169 63.100 -0.391 0.000 0.763 231 P CB 0.335 31.770 31.700 -0.442 0.000 0.790 232 K N 3.593 123.823 120.400 -0.282 0.000 2.187 232 K HA 0.184 4.515 4.320 0.017 0.000 0.242 232 K C 0.364 176.791 176.600 -0.289 0.000 1.179 232 K CA -0.127 56.005 56.287 -0.258 0.000 1.097 232 K CB -0.531 31.854 32.500 -0.192 0.000 1.634 232 K HN 0.321 nan 8.250 nan 0.000 0.335 233 V N -0.666 119.078 119.914 -0.282 0.000 3.355 233 V HA 0.081 4.211 4.120 0.017 0.000 0.330 233 V C 0.826 176.904 176.094 -0.027 0.000 1.479 233 V CA 0.262 62.482 62.300 -0.134 0.000 1.150 233 V CB 0.031 31.780 31.823 -0.123 0.000 1.044 233 V HN 0.491 nan 8.190 nan 0.000 0.501 234 T N -2.379 112.070 114.554 -0.174 0.000 3.051 234 T HA 0.312 4.673 4.350 0.017 0.000 0.255 234 T C 0.642 175.302 174.700 -0.068 0.000 1.085 234 T CA 0.405 62.491 62.100 -0.024 0.000 1.109 234 T CB -0.056 68.779 68.868 -0.054 0.000 0.921 234 T HN 0.531 nan 8.240 nan 0.000 0.488 235 K N 0.893 121.059 120.400 -0.390 0.000 2.656 235 K HA 0.431 4.761 4.320 0.017 0.000 0.241 235 K C -1.914 174.313 176.600 -0.622 0.000 0.967 235 K CA -0.556 55.407 56.287 -0.541 0.000 0.946 235 K CB 1.436 33.292 32.500 -1.073 0.000 1.164 235 K HN 0.210 nan 8.250 nan 0.000 0.459 236 Y N 0.369 120.657 120.300 -0.021 0.000 2.420 236 Y HA 0.370 4.931 4.550 0.019 0.000 0.334 236 Y C 0.097 176.284 175.900 0.479 0.000 1.094 236 Y CA -0.905 57.311 58.100 0.192 0.000 1.126 236 Y CB 1.609 40.124 38.460 0.091 0.000 1.217 236 Y HN 0.484 nan 8.280 nan 0.000 0.462 237 C N 5.798 125.481 119.300 0.638 0.000 2.298 237 C HA 0.739 5.210 4.460 0.017 0.000 0.323 237 C C -0.867 174.188 174.990 0.109 0.000 1.284 237 C CA -0.924 58.287 59.018 0.321 0.000 1.577 237 C CB -1.568 26.286 27.740 0.190 0.000 2.249 237 C HN 0.756 nan 8.230 nan 0.000 0.497 238 L N 7.463 128.657 121.223 -0.048 0.000 2.287 238 L HA 0.618 4.968 4.340 0.017 0.000 0.287 238 L C -0.297 176.539 176.870 -0.057 0.000 1.022 238 L CA -0.238 54.581 54.840 -0.034 0.000 0.814 238 L CB 1.178 43.224 42.059 -0.022 0.000 1.217 238 L HN 0.533 nan 8.230 nan 0.000 0.420 239 I N 2.832 123.395 120.570 -0.013 0.000 2.411 239 I HA 0.397 4.578 4.170 0.017 0.000 0.284 239 I C -0.871 175.355 176.117 0.182 0.000 1.012 239 I CA -0.255 61.077 61.300 0.054 0.000 1.119 239 I CB 1.550 39.588 38.000 0.063 0.000 1.261 239 I HN 0.570 nan 8.210 nan 0.000 0.448 240 C N 5.831 125.258 119.300 0.212 0.000 2.441 240 C HA 0.590 5.060 4.460 0.017 0.000 0.318 240 C C 0.447 175.599 174.990 0.269 0.000 1.222 240 C CA -0.892 58.268 59.018 0.236 0.000 1.474 240 C CB 1.344 29.172 27.740 0.146 0.000 2.125 240 C HN 0.604 nan 8.230 nan 0.000 0.479 241 V N 0.783 120.865 119.914 0.279 0.000 2.953 241 V HA 0.421 4.551 4.120 0.017 0.000 0.304 241 V C 0.360 176.517 176.094 0.104 0.000 1.073 241 V CA -0.752 61.642 62.300 0.158 0.000 1.064 241 V CB 0.543 32.442 31.823 0.127 0.000 1.047 241 V HN 0.921 nan 8.190 nan 0.000 0.478 242 K N 1.673 122.096 120.400 0.039 0.000 2.511 242 K HA -0.035 4.296 4.320 0.017 0.000 0.280 242 K C 0.100 176.740 176.600 0.067 0.000 1.008 242 K CA 1.077 57.389 56.287 0.041 0.000 1.050 242 K CB -0.220 32.281 32.500 0.001 0.000 0.889 242 K HN 1.010 nan 8.250 nan 0.000 0.484 243 D N 0.757 121.209 120.400 0.086 0.000 2.981 243 D HA -0.155 4.495 4.640 0.017 0.000 0.203 243 D C -0.277 176.112 176.300 0.149 0.000 1.049 243 D CA 1.428 55.492 54.000 0.107 0.000 1.003 243 D CB -1.477 39.371 40.800 0.081 0.000 1.085 243 D HN 0.656 nan 8.370 nan 0.000 0.432 244 S N -0.285 115.507 115.700 0.155 0.000 2.600 244 S HA 0.513 4.993 4.470 0.017 0.000 0.265 244 S C -0.264 174.478 174.600 0.238 0.000 1.325 244 S CA -0.469 57.838 58.200 0.177 0.000 1.002 244 S CB 2.058 65.350 63.200 0.153 0.000 0.921 244 S HN 0.327 nan 8.310 nan 0.000 0.554 245 Y N -0.419 119.923 120.300 0.070 0.000 2.482 245 Y HA 0.462 5.023 4.550 0.018 0.000 0.334 245 Y C -1.195 174.719 175.900 0.023 0.000 1.091 245 Y CA -0.449 57.694 58.100 0.071 0.000 1.027 245 Y CB 1.745 40.287 38.460 0.137 0.000 1.306 245 Y HN 0.808 nan 8.280 nan 0.000 0.446 246 T N 5.796 119.962 114.554 -0.647 0.000 2.786 246 T HA 0.197 4.557 4.350 0.017 0.000 0.283 246 T C -0.931 173.195 174.700 -0.957 0.000 0.992 246 T CA -0.508 61.251 62.100 -0.568 0.000 0.954 246 T CB 0.862 69.536 68.868 -0.323 0.000 0.934 246 T HN 0.595 nan 8.240 nan 0.000 0.440 247 D N 1.155 121.229 120.400 -0.544 0.000 2.371 247 D HA 0.197 4.848 4.640 0.017 0.000 0.242 247 D C -0.025 176.260 176.300 -0.026 0.000 1.218 247 D CA -0.651 53.226 54.000 -0.204 0.000 0.945 247 D CB 0.428 41.418 40.800 0.316 0.000 1.137 247 D HN 0.280 nan 8.370 nan 0.000 0.464 248 F N 1.943 122.044 119.950 0.252 0.000 2.608 248 F HA 0.120 4.657 4.527 0.017 0.000 0.380 248 F C 1.112 177.117 175.800 0.342 0.000 1.083 248 F CA 0.752 58.843 58.000 0.152 0.000 1.266 248 F CB 0.197 39.156 39.000 -0.068 0.000 1.076 248 F HN 0.253 nan 8.300 nan 0.000 0.574 249 H N 1.820 120.933 119.070 0.072 0.000 3.014 249 H HA 0.548 5.114 4.556 0.017 0.000 0.337 249 H C -1.569 173.610 175.328 -0.249 0.000 1.320 249 H CA -1.255 54.818 56.048 0.042 0.000 1.128 249 H CB 0.849 30.584 29.762 -0.046 0.000 1.862 249 H HN 0.479 nan 8.280 nan 0.000 0.536 250 I N 1.773 122.201 120.570 -0.236 0.000 2.377 250 I HA 0.123 4.303 4.170 0.017 0.000 0.293 250 I C -0.102 176.047 176.117 0.053 0.000 0.987 250 I CA -0.713 60.464 61.300 -0.205 0.000 1.185 250 I CB 1.466 39.307 38.000 -0.266 0.000 1.341 250 I HN 0.403 nan 8.210 nan 0.000 0.455 251 D N 3.638 124.121 120.400 0.139 0.000 2.400 251 D HA -0.003 4.647 4.640 0.017 0.000 0.238 251 D C 0.255 176.631 176.300 0.126 0.000 1.157 251 D CA 0.289 54.416 54.000 0.212 0.000 0.889 251 D CB 0.975 41.955 40.800 0.300 0.000 1.199 251 D HN 0.399 nan 8.370 nan 0.000 0.436 252 S N -0.238 115.526 115.700 0.106 0.000 2.568 252 S HA 0.327 4.807 4.470 0.017 0.000 0.282 252 S C 1.308 175.983 174.600 0.126 0.000 1.338 252 S CA 0.557 58.830 58.200 0.121 0.000 1.045 252 S CB 0.346 63.640 63.200 0.157 0.000 0.873 252 S HN 0.661 nan 8.310 nan 0.000 0.516 253 G N 2.677 111.468 108.800 -0.016 0.000 2.168 253 G HA2 -0.164 3.806 3.960 0.017 0.000 0.263 253 G HA3 -0.164 3.806 3.960 0.017 0.000 0.263 253 G C 1.185 176.001 174.900 -0.140 0.000 0.977 253 G CA 0.606 45.529 45.100 -0.295 0.000 0.659 253 G HN 2.200 nan 8.290 nan 0.000 0.533 254 G N -0.862 107.908 108.800 -0.051 0.000 2.258 254 G HA2 0.133 4.104 3.960 0.017 0.000 0.274 254 G HA3 0.133 4.104 3.960 0.017 0.000 0.274 254 G C 0.846 175.713 174.900 -0.054 0.000 1.021 254 G CA 1.201 46.282 45.100 -0.031 0.000 0.798 254 G HN 2.337 nan 8.290 nan 0.000 0.507 255 A N -0.277 122.539 122.820 -0.007 0.000 2.445 255 A HA 0.682 5.012 4.320 0.017 0.000 0.242 255 A C 1.024 178.588 177.584 -0.033 0.000 1.075 255 A CA 0.897 52.925 52.037 -0.014 0.000 0.777 255 A CB 0.422 19.570 19.000 0.248 0.000 1.013 255 A HN 1.005 nan 8.150 nan 0.000 0.493 256 S N -0.335 115.202 115.700 -0.272 0.000 2.632 256 S HA 0.673 5.154 4.470 0.017 0.000 0.267 256 S C 0.226 174.683 174.600 -0.238 0.000 1.276 256 S CA 0.151 58.147 58.200 -0.340 0.000 0.998 256 S CB 1.360 64.240 63.200 -0.534 0.000 0.953 256 S HN 1.435 nan 8.310 nan 0.000 0.547 257 A N 1.518 124.350 122.820 0.019 0.000 2.498 257 A HA 0.747 5.077 4.320 0.017 0.000 0.298 257 A C -1.303 176.454 177.584 0.289 0.000 1.075 257 A CA -0.953 51.127 52.037 0.070 0.000 0.714 257 A CB 1.176 20.092 19.000 -0.140 0.000 1.299 257 A HN 0.855 nan 8.150 nan 0.000 0.407 258 W N 0.556 121.924 121.300 0.112 0.000 2.606 258 W HA 0.734 5.403 4.660 0.016 0.000 0.332 258 W C -2.190 174.265 176.519 -0.107 0.000 1.052 258 W CA -1.137 56.062 57.345 -0.243 0.000 1.223 258 W CB 0.872 30.118 29.460 -0.357 0.000 1.383 258 W HN 0.737 nan 8.180 nan 0.000 0.524 259 Y N 2.932 123.132 120.300 -0.166 0.000 2.315 259 Y HA 0.275 4.836 4.550 0.018 0.000 0.324 259 Y C -1.433 174.513 175.900 0.077 0.000 1.062 259 Y CA -0.803 57.224 58.100 -0.122 0.000 1.159 259 Y CB 1.316 39.700 38.460 -0.127 0.000 1.145 259 Y HN 0.660 nan 8.280 nan 0.000 0.442 260 H N 4.473 123.538 119.070 -0.008 0.000 2.539 260 H HA 0.611 5.178 4.556 0.018 0.000 0.332 260 H C -1.536 173.828 175.328 0.061 0.000 1.031 260 H CA -0.567 55.571 56.048 0.149 0.000 1.206 260 H CB 1.285 31.242 29.762 0.325 0.000 1.446 260 H HN 0.459 nan 8.280 nan 0.000 0.496 261 V N 7.805 127.552 119.914 -0.279 0.000 2.408 261 V HA -0.003 4.127 4.120 0.017 0.000 0.267 261 V C 0.968 176.919 176.094 -0.238 0.000 1.047 261 V CA -0.109 62.101 62.300 -0.149 0.000 0.937 261 V CB 0.782 32.602 31.823 -0.006 0.000 0.999 261 V HN 0.779 nan 8.190 nan 0.000 0.472 262 L N 4.809 126.001 121.223 -0.052 0.000 2.102 262 L HA 0.302 4.652 4.340 0.017 0.000 0.202 262 L C 0.982 177.884 176.870 0.052 0.000 1.076 262 L CA 1.562 56.452 54.840 0.083 0.000 0.761 262 L CB 0.054 42.206 42.059 0.156 0.000 0.921 262 L HN 0.621 nan 8.230 nan 0.000 0.444 263 K N -1.095 119.324 120.400 0.033 0.000 2.501 263 K HA 0.546 4.876 4.320 0.017 0.000 0.252 263 K C -0.200 176.435 176.600 0.059 0.000 0.934 263 K CA -0.069 56.256 56.287 0.063 0.000 0.797 263 K CB 1.285 33.846 32.500 0.102 0.000 1.270 263 K HN 0.287 nan 8.250 nan 0.000 0.431 264 G N 2.301 111.138 108.800 0.061 0.000 2.484 264 G HA2 -0.173 3.798 3.960 0.017 0.000 0.225 264 G HA3 -0.173 3.798 3.960 0.017 0.000 0.225 264 G C -1.244 173.688 174.900 0.053 0.000 1.250 264 G CA 0.186 45.322 45.100 0.061 0.000 0.926 264 G HN 0.916 nan 8.290 nan 0.000 0.581 265 E N -0.864 119.372 120.200 0.060 0.000 2.407 265 E HA 0.715 5.075 4.350 0.017 0.000 0.279 265 E C -1.292 175.348 176.600 0.066 0.000 1.012 265 E CA -1.122 55.315 56.400 0.062 0.000 0.800 265 E CB 2.221 31.950 29.700 0.048 0.000 1.276 265 E HN 0.583 nan 8.360 nan 0.000 0.452 266 K N 0.904 121.350 120.400 0.076 0.000 2.471 266 K HA 0.381 4.711 4.320 0.017 0.000 0.252 266 K C -1.608 174.976 176.600 -0.027 0.000 0.938 266 K CA -0.344 55.948 56.287 0.008 0.000 0.796 266 K CB 2.261 34.792 32.500 0.052 0.000 1.161 266 K HN 0.558 nan 8.250 nan 0.000 0.425 267 T N 4.635 119.108 114.554 -0.135 0.000 2.767 267 T HA 0.469 4.829 4.350 0.017 0.000 0.288 267 T C -0.700 173.764 174.700 -0.393 0.000 0.963 267 T CA -0.178 61.806 62.100 -0.194 0.000 1.019 267 T CB -0.014 68.726 68.868 -0.213 0.000 0.923 267 T HN 0.304 nan 8.240 nan 0.000 0.468 268 F N 2.180 121.907 119.950 -0.371 0.000 2.443 268 F HA 0.487 5.025 4.527 0.017 0.000 0.335 268 F C -0.345 175.202 175.800 -0.421 0.000 1.104 268 F CA -1.008 56.823 58.000 -0.282 0.000 1.013 268 F CB 1.265 40.129 39.000 -0.227 0.000 1.136 268 F HN 0.507 nan 8.300 nan 0.000 0.470 269 Y N 3.910 124.321 120.300 0.184 0.000 2.356 269 Y HA 0.532 5.093 4.550 0.017 0.000 0.334 269 Y C -0.611 175.521 175.900 0.386 0.000 0.958 269 Y CA -0.752 57.449 58.100 0.167 0.000 1.196 269 Y CB 0.940 39.439 38.460 0.066 0.000 1.137 269 Y HN 0.294 nan 8.280 nan 0.000 0.485 270 L N 5.443 126.967 121.223 0.501 0.000 2.296 270 L HA 0.613 4.963 4.340 0.017 0.000 0.286 270 L C -0.592 176.633 176.870 0.593 0.000 1.023 270 L CA -0.552 54.649 54.840 0.601 0.000 0.812 270 L CB 1.507 43.883 42.059 0.529 0.000 1.223 270 L HN 0.540 nan 8.230 nan 0.000 0.421 271 I N 3.231 124.089 120.570 0.479 0.000 2.436 271 I HA 0.366 4.546 4.170 0.017 0.000 0.289 271 I C 0.163 176.129 176.117 -0.251 0.000 1.010 271 I CA -0.662 60.722 61.300 0.141 0.000 1.098 271 I CB 1.912 39.934 38.000 0.037 0.000 1.266 271 I HN 0.624 nan 8.210 nan 0.000 0.434 272 R N 8.687 128.861 120.500 -0.544 0.000 2.570 272 R HA 0.148 4.498 4.340 0.017 0.000 0.277 272 R C -1.970 173.889 176.300 -0.735 0.000 1.039 272 R CA -0.788 54.603 56.100 -1.181 0.000 1.065 272 R CB 0.600 30.545 30.300 -0.591 0.000 0.964 272 R HN 0.280 nan 8.270 nan 0.000 0.428 273 P HA 0.093 nan 4.420 nan 0.000 0.226 273 P C -0.675 176.470 177.300 -0.259 0.000 1.758 273 P CA -0.073 62.769 63.100 -0.430 0.000 0.896 273 P CB 0.154 31.615 31.700 -0.399 0.000 1.784 274 A N 0.604 123.290 122.820 -0.223 0.000 2.507 274 A HA 0.089 4.420 4.320 0.017 0.000 0.235 274 A C 1.997 179.535 177.584 -0.078 0.000 1.070 274 A CA 0.305 52.269 52.037 -0.120 0.000 0.768 274 A CB -0.053 18.890 19.000 -0.095 0.000 1.011 274 A HN 0.273 nan 8.150 nan 0.000 0.502 275 S N 1.453 117.125 115.700 -0.046 0.000 2.365 275 S HA -0.169 4.311 4.470 0.017 0.000 0.225 275 S C 2.066 176.663 174.600 -0.004 0.000 1.039 275 S CA 2.115 60.302 58.200 -0.022 0.000 1.033 275 S CB -0.528 62.665 63.200 -0.012 0.000 0.887 275 S HN 1.279 nan 8.310 nan 0.000 0.447 276 A N 1.688 124.504 122.820 -0.006 0.000 1.933 276 A HA -0.088 4.243 4.320 0.017 0.000 0.218 276 A C 1.985 179.589 177.584 0.033 0.000 1.175 276 A CA 1.709 53.752 52.037 0.010 0.000 0.628 276 A CB -0.850 18.148 19.000 -0.004 0.000 0.814 276 A HN 0.614 nan 8.150 nan 0.000 0.444 277 N N 0.318 119.026 118.700 0.013 0.000 2.120 277 N HA -0.111 4.639 4.740 0.017 0.000 0.188 277 N C 1.578 177.175 175.510 0.145 0.000 1.024 277 N CA 1.551 54.639 53.050 0.064 0.000 0.852 277 N CB -0.469 38.003 38.487 -0.024 0.000 1.003 277 N HN 0.583 nan 8.380 nan 0.000 0.424 278 I N 0.388 120.996 120.570 0.063 0.000 2.226 278 I HA -0.224 3.957 4.170 0.017 0.000 0.245 278 I C 1.964 178.173 176.117 0.153 0.000 1.100 278 I CA 0.878 62.229 61.300 0.085 0.000 1.374 278 I CB -0.177 37.834 38.000 0.018 0.000 1.057 278 I HN 0.041 nan 8.210 nan 0.000 0.413 279 S N 0.829 116.592 115.700 0.106 0.000 2.368 279 S HA -0.070 4.411 4.470 0.017 0.000 0.224 279 S C 2.003 176.681 174.600 0.130 0.000 1.029 279 S CA 1.078 59.334 58.200 0.094 0.000 0.988 279 S CB -0.302 62.933 63.200 0.058 0.000 0.838 279 S HN 0.319 nan 8.310 nan 0.000 0.462 280 L N 0.064 121.397 121.223 0.185 0.000 2.046 280 L HA -0.161 4.189 4.340 0.017 0.000 0.208 280 L C 2.386 179.475 176.870 0.366 0.000 1.077 280 L CA 1.684 56.695 54.840 0.285 0.000 0.747 280 L CB -0.644 41.603 42.059 0.313 0.000 0.896 280 L HN 0.362 nan 8.230 nan 0.000 0.432 281 Y N 0.975 121.346 120.300 0.118 0.000 2.128 281 Y HA -0.324 4.236 4.550 0.017 0.000 0.284 281 Y C 2.606 178.481 175.900 -0.041 0.000 1.154 281 Y CA 2.116 60.044 58.100 -0.287 0.000 1.149 281 Y CB -0.241 38.023 38.460 -0.326 0.000 0.976 281 Y HN 0.213 nan 8.280 nan 0.000 0.505 282 E N -0.011 120.129 120.200 -0.100 0.000 2.077 282 E HA -0.239 4.122 4.350 0.017 0.000 0.193 282 E C 2.283 178.770 176.600 -0.188 0.000 0.989 282 E CA 1.430 57.701 56.400 -0.215 0.000 0.800 282 E CB -0.097 29.578 29.700 -0.041 0.000 0.746 282 E HN 0.530 nan 8.360 nan 0.000 0.452 283 R N -0.535 119.939 120.500 -0.043 0.000 2.092 283 R HA -0.143 4.207 4.340 0.017 0.000 0.231 283 R C 2.089 178.395 176.300 0.010 0.000 1.119 283 R CA 1.501 57.597 56.100 -0.008 0.000 0.970 283 R CB -0.500 29.834 30.300 0.058 0.000 0.864 283 R HN 0.376 nan 8.270 nan 0.000 0.440 284 W N 2.014 123.247 121.300 -0.112 0.000 2.355 284 W HA -0.171 4.499 4.660 0.017 0.000 0.309 284 W C 2.200 178.617 176.519 -0.169 0.000 1.206 284 W CA 1.210 58.516 57.345 -0.065 0.000 1.284 284 W CB -0.181 29.298 29.460 0.031 0.000 1.145 284 W HN -0.170 nan 8.180 nan 0.000 0.502 285 R N 1.191 121.284 120.500 -0.677 0.000 2.120 285 R HA -0.133 4.217 4.340 0.017 0.000 0.234 285 R C 2.410 178.242 176.300 -0.780 0.000 1.123 285 R CA 2.221 57.657 56.100 -1.106 0.000 0.975 285 R CB -1.005 28.683 30.300 -1.020 0.000 0.866 285 R HN 0.332 nan 8.270 nan 0.000 0.446 286 S N -1.054 114.363 115.700 -0.471 0.000 2.522 286 S HA 0.242 4.723 4.470 0.017 0.000 0.227 286 S C 0.819 175.279 174.600 -0.233 0.000 0.986 286 S CA 0.063 58.073 58.200 -0.316 0.000 0.929 286 S CB -0.112 62.964 63.200 -0.207 0.000 0.769 286 S HN 0.334 nan 8.310 nan 0.000 0.529 287 A N 2.105 124.786 122.820 -0.231 0.000 2.388 287 A HA 0.570 4.900 4.320 0.017 0.000 0.257 287 A C 1.472 179.026 177.584 -0.050 0.000 1.095 287 A CA 0.021 51.991 52.037 -0.112 0.000 0.791 287 A CB 0.345 19.307 19.000 -0.063 0.000 1.029 287 A HN 0.534 nan 8.150 nan 0.000 0.489 288 S N 1.648 117.334 115.700 -0.024 0.000 2.419 288 S HA -0.181 4.300 4.470 0.017 0.000 0.233 288 S C 1.008 175.595 174.600 -0.022 0.000 1.016 288 S CA 1.293 59.491 58.200 -0.002 0.000 0.974 288 S CB -0.447 62.740 63.200 -0.021 0.000 0.786 288 S HN 0.912 nan 8.310 nan 0.000 0.492 289 N N 1.692 120.373 118.700 -0.033 0.000 2.295 289 N HA 0.014 4.764 4.740 0.017 0.000 0.221 289 N C 0.757 176.218 175.510 -0.083 0.000 1.129 289 N CA 0.358 53.371 53.050 -0.061 0.000 0.836 289 N CB -1.033 37.454 38.487 -0.001 0.000 1.040 289 N HN 0.838 nan 8.380 nan 0.000 0.494 290 H N -1.792 117.160 119.070 -0.197 0.000 2.421 290 H HA 0.116 4.683 4.556 0.017 0.000 0.298 290 H C 1.156 176.488 175.328 0.007 0.000 1.087 290 H CA 1.461 57.287 56.048 -0.371 0.000 1.330 290 H CB -0.359 28.795 29.762 -1.014 0.000 1.388 290 H HN 0.084 nan 8.280 nan 0.000 0.526 291 S N 0.041 115.371 115.700 -0.616 0.000 2.561 291 S HA -0.034 4.446 4.470 0.017 0.000 0.225 291 S C 0.983 175.545 174.600 -0.064 0.000 0.977 291 S CA 0.779 58.803 58.200 -0.292 0.000 0.926 291 S CB -0.051 62.899 63.200 -0.418 0.000 0.769 291 S HN 0.608 nan 8.310 nan 0.000 0.533 292 E N 0.240 120.443 120.200 0.005 0.000 2.501 292 E HA 0.265 4.626 4.350 0.017 0.000 0.201 292 E C -0.377 176.340 176.600 0.195 0.000 1.016 292 E CA 0.108 56.550 56.400 0.072 0.000 0.920 292 E CB 0.418 30.138 29.700 0.033 0.000 1.023 292 E HN 0.410 nan 8.360 nan 0.000 0.474 293 M N 1.076 120.883 119.600 0.346 0.000 2.259 293 M HA 0.279 4.769 4.480 0.017 0.000 0.304 293 M C -1.072 175.571 176.300 0.571 0.000 1.019 293 M CA -0.929 54.641 55.300 0.450 0.000 0.922 293 M CB 1.985 34.889 32.600 0.506 0.000 1.600 293 M HN -0.068 nan 8.290 nan 0.000 0.433 294 F N 3.419 123.540 119.950 0.284 0.000 2.434 294 F HA 0.155 4.692 4.527 0.017 0.000 0.358 294 F C 0.544 176.360 175.800 0.027 0.000 1.136 294 F CA -0.504 57.668 58.000 0.286 0.000 1.157 294 F CB 0.312 39.476 39.000 0.273 0.000 1.167 294 F HN 0.591 nan 8.300 nan 0.000 0.539 295 F N 5.136 124.657 119.950 -0.715 0.000 2.202 295 F HA -0.141 4.397 4.527 0.017 0.000 0.301 295 F C 1.989 177.142 175.800 -1.078 0.000 1.082 295 F CA 1.790 59.060 58.000 -1.216 0.000 1.313 295 F CB -0.369 37.492 39.000 -1.899 0.000 1.024 295 F HN 0.493 nan 8.300 nan 0.000 0.495 296 A N -0.488 121.418 122.820 -1.524 0.000 2.121 296 A HA -0.149 4.181 4.320 0.017 0.000 0.218 296 A C 1.824 179.030 177.584 -0.629 0.000 1.154 296 A CA 1.563 52.933 52.037 -1.112 0.000 0.679 296 A CB -0.832 17.733 19.000 -0.725 0.000 0.795 296 A HN 0.386 nan 8.150 nan 0.000 0.458 297 D N -0.192 119.928 120.400 -0.467 0.000 2.264 297 D HA -0.103 4.547 4.640 0.017 0.000 0.208 297 D C 1.785 177.906 176.300 -0.299 0.000 0.966 297 D CA 1.021 54.898 54.000 -0.204 0.000 0.864 297 D CB -0.114 40.671 40.800 -0.026 0.000 0.933 297 D HN 0.650 nan 8.370 nan 0.000 0.499 298 Q N -0.081 119.403 119.800 -0.527 0.000 2.356 298 Q HA 0.098 4.448 4.340 0.017 0.000 0.205 298 Q C 0.592 176.316 176.000 -0.459 0.000 0.901 298 Q CA 0.013 55.540 55.803 -0.460 0.000 0.938 298 Q CB 1.231 29.666 28.738 -0.504 0.000 1.081 298 Q HN 0.181 nan 8.270 nan 0.000 0.517 299 V N -3.099 116.498 119.914 -0.529 0.000 3.019 299 V HA 0.321 4.452 4.120 0.017 0.000 0.317 299 V C 0.498 176.436 176.094 -0.259 0.000 1.094 299 V CA -0.742 61.327 62.300 -0.385 0.000 1.000 299 V CB 1.885 33.441 31.823 -0.446 0.000 1.060 299 V HN -0.144 nan 8.190 nan 0.000 0.443 300 D N 0.926 121.213 120.400 -0.190 0.000 2.084 300 D HA -0.024 4.626 4.640 0.017 0.000 0.196 300 D C 0.505 176.709 176.300 -0.159 0.000 0.985 300 D CA 1.615 55.531 54.000 -0.139 0.000 0.826 300 D CB 0.238 40.982 40.800 -0.094 0.000 0.978 300 D HN 0.566 nan 8.370 nan 0.000 0.456 301 K N -0.169 120.104 120.400 -0.211 0.000 2.463 301 K HA 0.333 4.663 4.320 0.017 0.000 0.255 301 K C -1.281 175.062 176.600 -0.428 0.000 0.942 301 K CA -0.612 55.459 56.287 -0.360 0.000 0.814 301 K CB 1.734 33.952 32.500 -0.469 0.000 1.122 301 K HN 0.071 nan 8.250 nan 0.000 0.425 302 C N 5.283 124.404 119.300 -0.299 0.000 2.356 302 C HA 0.510 4.980 4.460 0.017 0.000 0.324 302 C C -0.846 174.161 174.990 0.028 0.000 1.167 302 C CA -0.753 58.220 59.018 -0.075 0.000 1.420 302 C CB -1.003 26.822 27.740 0.143 0.000 2.036 302 C HN 0.716 nan 8.230 nan 0.000 0.435 303 Y N 3.673 124.141 120.300 0.281 0.000 2.304 303 Y HA 0.381 4.941 4.550 0.017 0.000 0.328 303 Y C 0.675 176.658 175.900 0.139 0.000 1.123 303 Y CA 0.042 58.278 58.100 0.227 0.000 1.218 303 Y CB 0.715 39.295 38.460 0.199 0.000 1.207 303 Y HN 0.564 nan 8.280 nan 0.000 0.495 304 K N 3.096 123.640 120.400 0.240 0.000 2.211 304 K HA 0.519 4.850 4.320 0.017 0.000 0.275 304 K C -1.436 175.165 176.600 0.002 0.000 1.024 304 K CA -0.440 55.835 56.287 -0.021 0.000 0.887 304 K CB 0.604 33.112 32.500 0.013 0.000 1.084 304 K HN 0.822 nan 8.250 nan 0.000 0.463 305 C N 7.886 127.142 119.300 -0.072 0.000 2.383 305 C HA 0.466 4.936 4.460 0.017 0.000 0.330 305 C C -0.601 174.380 174.990 -0.015 0.000 1.168 305 C CA -1.015 57.986 59.018 -0.029 0.000 1.374 305 C CB -0.362 27.350 27.740 -0.047 0.000 2.014 305 C HN 0.723 nan 8.230 nan 0.000 0.439 306 I N 6.933 127.496 120.570 -0.010 0.000 2.416 306 I HA 0.301 4.482 4.170 0.017 0.000 0.288 306 I C 0.218 176.356 176.117 0.035 0.000 1.051 306 I CA 0.021 61.330 61.300 0.015 0.000 1.375 306 I CB 1.004 39.011 38.000 0.011 0.000 1.407 306 I HN 0.335 nan 8.210 nan 0.000 0.516 307 V N 7.654 127.619 119.914 0.085 0.000 2.384 307 V HA 0.382 4.513 4.120 0.017 0.000 0.287 307 V C 0.362 176.496 176.094 0.066 0.000 1.020 307 V CA -0.834 61.510 62.300 0.073 0.000 0.850 307 V CB 1.446 33.349 31.823 0.134 0.000 0.987 307 V HN 0.692 nan 8.190 nan 0.000 0.436 308 K N 2.150 122.568 120.400 0.030 0.000 2.288 308 K HA 0.491 4.822 4.320 0.017 0.000 0.234 308 K C -0.089 176.507 176.600 -0.005 0.000 1.037 308 K CA -0.910 55.390 56.287 0.022 0.000 0.914 308 K CB 1.231 33.743 32.500 0.019 0.000 1.197 308 K HN 0.711 nan 8.250 nan 0.000 0.471 309 Q N 0.330 120.130 119.800 -0.000 0.000 2.304 309 Q HA -0.053 4.297 4.340 0.017 0.000 0.315 309 Q C 0.521 176.499 176.000 -0.037 0.000 1.075 309 Q CA 1.504 57.297 55.803 -0.017 0.000 0.988 309 Q CB -0.089 28.660 28.738 0.019 0.000 1.146 309 Q HN 0.809 nan 8.270 nan 0.000 0.383 310 G N 2.661 111.398 108.800 -0.106 0.000 2.205 310 G HA2 -0.297 3.673 3.960 0.017 0.000 0.261 310 G HA3 -0.297 3.673 3.960 0.017 0.000 0.261 310 G C -0.148 174.723 174.900 -0.048 0.000 0.980 310 G CA 0.471 45.547 45.100 -0.039 0.000 0.632 310 G HN 0.649 nan 8.290 nan 0.000 0.533 311 Q N 0.219 119.942 119.800 -0.129 0.000 2.205 311 Q HA 0.635 4.985 4.340 0.017 0.000 0.249 311 Q C -0.588 175.393 176.000 -0.031 0.000 0.948 311 Q CA -0.049 55.736 55.803 -0.029 0.000 0.895 311 Q CB 1.479 30.211 28.738 -0.010 0.000 1.249 311 Q HN 0.205 nan 8.270 nan 0.000 0.458 312 T N 1.704 116.314 114.554 0.094 0.000 2.841 312 T HA 0.457 4.817 4.350 0.017 0.000 0.285 312 T C -1.267 173.429 174.700 -0.006 0.000 0.991 312 T CA -0.616 61.552 62.100 0.112 0.000 0.966 312 T CB 0.953 69.938 68.868 0.196 0.000 0.962 312 T HN 0.312 nan 8.240 nan 0.000 0.438 313 L N 3.603 124.755 121.223 -0.117 0.000 2.322 313 L HA 0.720 5.070 4.340 0.017 0.000 0.281 313 L C -1.628 175.068 176.870 -0.289 0.000 1.014 313 L CA -0.605 54.115 54.840 -0.201 0.000 0.815 313 L CB 0.493 42.283 42.059 -0.448 0.000 1.247 313 L HN 0.566 nan 8.230 nan 0.000 0.421 314 F N 5.945 125.886 119.950 -0.016 0.000 2.411 314 F HA 0.529 5.065 4.527 0.016 0.000 0.352 314 F C 0.005 175.845 175.800 0.067 0.000 1.123 314 F CA -0.403 57.678 58.000 0.134 0.000 1.044 314 F CB 1.115 40.195 39.000 0.132 0.000 1.135 314 F HN 0.242 nan 8.300 nan 0.000 0.461 315 I N 5.766 126.409 120.570 0.122 0.000 2.339 315 I HA 0.353 4.533 4.170 0.017 0.000 0.290 315 I C -2.340 173.646 176.117 -0.217 0.000 0.994 315 I CA -2.233 58.949 61.300 -0.198 0.000 1.191 315 I CB 1.569 39.353 38.000 -0.360 0.000 1.343 315 I HN 0.303 nan 8.210 nan 0.000 0.458 316 P HA 0.072 nan 4.420 nan 0.000 0.274 316 P C -0.268 176.889 177.300 -0.239 0.000 1.256 316 P CA -0.543 62.056 63.100 -0.836 0.000 0.795 316 P CB 0.608 31.865 31.700 -0.739 0.000 1.038 317 S N 0.049 115.612 115.700 -0.229 0.000 2.563 317 S HA 0.290 4.770 4.470 0.017 0.000 0.294 317 S C 1.493 176.133 174.600 0.067 0.000 1.279 317 S CA 1.181 59.331 58.200 -0.083 0.000 1.069 317 S CB -1.559 61.549 63.200 -0.152 0.000 0.828 317 S HN 0.878 nan 8.310 nan 0.000 0.497 318 G N 4.218 113.049 108.800 0.051 0.000 2.234 318 G HA2 -0.275 3.696 3.960 0.017 0.000 0.260 318 G HA3 -0.275 3.696 3.960 0.017 0.000 0.260 318 G C 0.005 174.906 174.900 0.003 0.000 0.987 318 G CA 0.140 45.241 45.100 0.002 0.000 0.625 318 G HN 0.703 nan 8.290 nan 0.000 0.532 319 W N 0.893 122.160 121.300 -0.056 0.000 2.295 319 W HA 0.518 5.188 4.660 0.017 0.000 0.335 319 W C 0.999 177.543 176.519 0.042 0.000 1.351 319 W CA -0.022 57.325 57.345 0.003 0.000 1.273 319 W CB 0.176 29.640 29.460 0.005 0.000 1.214 319 W HN 0.163 nan 8.180 nan 0.000 0.563 320 I N 5.976 126.619 120.570 0.121 0.000 2.315 320 I HA 0.241 4.421 4.170 0.017 0.000 0.291 320 I C -0.322 176.003 176.117 0.346 0.000 1.006 320 I CA -0.830 60.474 61.300 0.007 0.000 1.265 320 I CB 0.037 37.955 38.000 -0.137 0.000 1.387 320 I HN 0.339 nan 8.210 nan 0.000 0.475 321 Y N 4.917 125.286 120.300 0.116 0.000 2.597 321 Y HA 0.913 5.474 4.550 0.017 0.000 0.340 321 Y C -1.015 174.877 175.900 -0.013 0.000 1.097 321 Y CA -1.196 57.035 58.100 0.219 0.000 1.037 321 Y CB 1.168 39.745 38.460 0.196 0.000 1.305 321 Y HN 0.514 nan 8.280 nan 0.000 0.463 322 A N 1.150 123.903 122.820 -0.112 0.000 2.435 322 A HA 0.936 5.267 4.320 0.017 0.000 0.296 322 A C -0.693 176.832 177.584 -0.098 0.000 1.147 322 A CA -0.351 51.406 52.037 -0.467 0.000 0.775 322 A CB 1.470 19.738 19.000 -1.221 0.000 1.340 322 A HN 1.335 nan 8.150 nan 0.000 0.427 323 T N -1.512 112.877 114.554 -0.275 0.000 2.903 323 T HA 0.646 5.007 4.350 0.017 0.000 0.299 323 T C -1.121 173.560 174.700 -0.032 0.000 1.093 323 T CA -0.545 61.415 62.100 -0.233 0.000 1.002 323 T CB 1.238 69.799 68.868 -0.512 0.000 1.127 323 T HN 1.477 nan 8.240 nan 0.000 0.488 324 L N 1.226 122.529 121.223 0.133 0.000 2.362 324 L HA 0.790 5.140 4.340 0.017 0.000 0.271 324 L C -0.613 176.309 176.870 0.086 0.000 1.002 324 L CA -0.199 54.791 54.840 0.250 0.000 0.818 324 L CB 2.455 44.766 42.059 0.420 0.000 1.298 324 L HN 0.912 nan 8.230 nan 0.000 0.420 325 T N 5.912 120.528 114.554 0.103 0.000 2.801 325 T HA 0.374 4.734 4.350 0.017 0.000 0.306 325 T C -2.170 172.579 174.700 0.081 0.000 1.020 325 T CA -0.908 61.234 62.100 0.071 0.000 0.948 325 T CB 1.280 70.198 68.868 0.083 0.000 0.962 325 T HN 0.514 nan 8.240 nan 0.000 0.465 326 P HA 0.016 nan 4.420 nan 0.000 0.220 326 P C 0.272 177.600 177.300 0.047 0.000 1.152 326 P CA 0.518 63.654 63.100 0.059 0.000 0.812 326 P CB 0.162 31.893 31.700 0.051 0.000 0.792 327 V N -5.372 114.571 119.914 0.047 0.000 3.114 327 V HA 0.489 4.620 4.120 0.017 0.000 0.308 327 V C -1.070 175.053 176.094 0.048 0.000 1.168 327 V CA -1.459 60.863 62.300 0.035 0.000 1.015 327 V CB 1.438 33.281 31.823 0.032 0.000 1.050 327 V HN -0.336 nan 8.190 nan 0.000 0.433 328 D N 1.211 121.630 120.400 0.032 0.000 2.586 328 D HA 0.199 4.849 4.640 0.017 0.000 0.234 328 D C -0.221 176.147 176.300 0.113 0.000 1.132 328 D CA 0.673 54.715 54.000 0.071 0.000 0.860 328 D CB 0.673 41.481 40.800 0.013 0.000 1.159 328 D HN 0.993 nan 8.370 nan 0.000 0.490 329 C N 3.837 123.222 119.300 0.141 0.000 2.626 329 C HA 0.715 5.185 4.460 0.017 0.000 0.310 329 C C -1.304 173.734 174.990 0.079 0.000 1.191 329 C CA -0.807 58.274 59.018 0.105 0.000 1.517 329 C CB 0.690 28.488 27.740 0.097 0.000 2.102 329 C HN 0.542 nan 8.230 nan 0.000 0.479 330 L N 5.533 126.766 121.223 0.015 0.000 2.381 330 L HA 0.917 5.268 4.340 0.017 0.000 0.274 330 L C -0.237 176.496 176.870 -0.229 0.000 0.988 330 L CA 0.081 54.860 54.840 -0.102 0.000 0.824 330 L CB 1.388 43.399 42.059 -0.081 0.000 1.263 330 L HN 1.045 nan 8.230 nan 0.000 0.410 331 A N 3.626 126.213 122.820 -0.388 0.000 2.566 331 A HA 0.884 5.215 4.320 0.017 0.000 0.292 331 A C -1.794 175.365 177.584 -0.708 0.000 1.112 331 A CA -0.419 51.332 52.037 -0.477 0.000 0.707 331 A CB 1.127 19.891 19.000 -0.393 0.000 1.302 331 A HN 0.488 nan 8.150 nan 0.000 0.409 332 F N -0.155 119.709 119.950 -0.144 0.000 2.551 332 F HA 0.826 5.364 4.527 0.019 0.000 0.316 332 F C 0.510 176.005 175.800 -0.507 0.000 1.089 332 F CA -0.086 57.858 58.000 -0.093 0.000 0.915 332 F CB 2.506 41.623 39.000 0.195 0.000 1.186 332 F HN 0.927 nan 8.300 nan 0.000 0.456 333 A N 0.844 123.373 122.820 -0.484 0.000 2.606 333 A HA 0.937 5.267 4.320 0.017 0.000 0.293 333 A C -0.972 175.978 177.584 -1.057 0.000 1.082 333 A CA -0.334 51.045 52.037 -1.097 0.000 0.685 333 A CB 1.696 20.349 19.000 -0.578 0.000 1.284 333 A HN 1.161 nan 8.150 nan 0.000 0.408 334 G N -0.023 107.865 108.800 -1.521 0.000 2.690 334 G HA2 0.665 4.636 3.960 0.017 0.000 0.291 334 G HA3 0.665 4.636 3.960 0.017 0.000 0.291 334 G C -1.579 173.126 174.900 -0.325 0.000 1.403 334 G CA -0.525 44.295 45.100 -0.467 0.000 0.864 334 G HN 0.766 nan 8.290 nan 0.000 0.480 335 H N -0.526 118.756 119.070 0.354 0.000 2.690 335 H HA 0.660 5.226 4.556 0.016 0.000 0.368 335 H C -1.090 174.630 175.328 0.653 0.000 1.150 335 H CA -0.340 55.980 56.048 0.452 0.000 1.174 335 H CB 2.432 32.419 29.762 0.375 0.000 1.684 335 H HN 0.618 nan 8.280 nan 0.000 0.538 336 F N -0.266 119.993 119.950 0.515 0.000 2.678 336 F HA 0.557 5.094 4.527 0.017 0.000 0.308 336 F C -2.087 173.873 175.800 0.266 0.000 1.118 336 F CA -1.180 57.077 58.000 0.429 0.000 0.959 336 F CB 1.115 40.333 39.000 0.363 0.000 1.305 336 F HN 0.209 nan 8.300 nan 0.000 0.443 337 L N 2.487 123.807 121.223 0.161 0.000 2.344 337 L HA 0.771 5.121 4.340 0.017 0.000 0.272 337 L C -0.644 175.942 176.870 -0.474 0.000 1.035 337 L CA -0.825 53.780 54.840 -0.391 0.000 0.807 337 L CB 1.829 43.530 42.059 -0.596 0.000 1.237 337 L HN 1.011 nan 8.230 nan 0.000 0.442 338 H N -2.238 116.345 119.070 -0.812 0.000 2.948 338 H HA 0.333 4.899 4.556 0.016 0.000 0.315 338 H C -0.444 174.788 175.328 -0.161 0.000 1.360 338 H CA -0.858 54.926 56.048 -0.441 0.000 1.125 338 H CB 0.961 30.827 29.762 0.173 0.000 1.844 338 H HN 0.260 nan 8.280 nan 0.000 0.529 339 S N -0.214 115.872 115.700 0.644 0.000 2.603 339 S HA 0.078 4.558 4.470 0.017 0.000 0.220 339 S C 1.311 176.240 174.600 0.548 0.000 0.967 339 S CA 0.306 58.952 58.200 0.744 0.000 0.920 339 S CB -0.193 63.468 63.200 0.767 0.000 0.773 339 S HN 0.516 nan 8.310 nan 0.000 0.529 340 L N 0.417 121.991 121.223 0.585 0.000 2.558 340 L HA 0.216 4.566 4.340 0.017 0.000 0.225 340 L C 0.516 177.535 176.870 0.248 0.000 1.128 340 L CA 0.433 55.499 54.840 0.378 0.000 0.868 340 L CB 0.130 42.407 42.059 0.363 0.000 1.006 340 L HN 0.078 nan 8.230 nan 0.000 0.454 341 S N -1.380 114.358 115.700 0.064 0.000 2.794 341 S HA 0.143 4.623 4.470 0.017 0.000 0.244 341 S C 1.181 175.727 174.600 -0.090 0.000 1.045 341 S CA -0.346 57.819 58.200 -0.059 0.000 1.114 341 S CB 0.934 64.021 63.200 -0.188 0.000 1.085 341 S HN -0.072 nan 8.310 nan 0.000 0.488 342 V N 1.659 121.599 119.914 0.043 0.000 2.295 342 V HA -0.196 3.934 4.120 0.017 0.000 0.246 342 V C 2.548 178.678 176.094 0.059 0.000 1.049 342 V CA 2.148 64.506 62.300 0.096 0.000 1.024 342 V CB -0.345 31.605 31.823 0.212 0.000 0.648 342 V HN 0.649 nan 8.190 nan 0.000 0.447 343 E N -0.384 119.847 120.200 0.051 0.000 2.051 343 E HA -0.304 4.056 4.350 0.017 0.000 0.192 343 E C 2.173 178.790 176.600 0.028 0.000 0.991 343 E CA 1.852 58.274 56.400 0.037 0.000 0.799 343 E CB -0.164 29.555 29.700 0.033 0.000 0.748 343 E HN 0.444 nan 8.360 nan 0.000 0.449 344 M N 0.918 120.522 119.600 0.008 0.000 2.117 344 M HA -0.179 4.312 4.480 0.017 0.000 0.262 344 M C 1.930 178.229 176.300 -0.002 0.000 1.065 344 M CA 1.714 57.009 55.300 -0.007 0.000 1.114 344 M CB -0.077 32.507 32.600 -0.026 0.000 1.361 344 M HN 0.079 nan 8.290 nan 0.000 0.408 345 Q N -0.968 118.825 119.800 -0.011 0.000 2.096 345 Q HA -0.194 4.156 4.340 0.017 0.000 0.204 345 Q C 1.965 178.063 176.000 0.163 0.000 0.982 345 Q CA 1.861 57.691 55.803 0.045 0.000 0.850 345 Q CB -0.254 28.486 28.738 0.003 0.000 0.901 345 Q HN 0.466 nan 8.270 nan 0.000 0.422 346 M N -0.229 119.482 119.600 0.185 0.000 2.156 346 M HA -0.095 4.395 4.480 0.017 0.000 0.264 346 M C 2.141 178.535 176.300 0.157 0.000 1.067 346 M CA 1.345 56.786 55.300 0.235 0.000 1.131 346 M CB -0.763 31.933 32.600 0.159 0.000 1.368 346 M HN 0.077 nan 8.290 nan 0.000 0.416 347 R N 0.986 121.536 120.500 0.083 0.000 2.083 347 R HA -0.067 4.283 4.340 0.017 0.000 0.237 347 R C 2.161 178.484 176.300 0.040 0.000 1.137 347 R CA 2.120 58.250 56.100 0.050 0.000 0.951 347 R CB -0.661 29.653 30.300 0.023 0.000 0.851 347 R HN 0.302 nan 8.270 nan 0.000 0.434 348 A N -0.601 122.236 122.820 0.028 0.000 1.902 348 A HA -0.191 4.139 4.320 0.017 0.000 0.217 348 A C 2.148 179.731 177.584 -0.002 0.000 1.181 348 A CA 1.478 53.520 52.037 0.007 0.000 0.623 348 A CB -0.999 17.992 19.000 -0.014 0.000 0.818 348 A HN 0.596 nan 8.150 nan 0.000 0.443 349 Y N 0.989 121.177 120.300 -0.187 0.000 2.181 349 Y HA -0.186 4.375 4.550 0.019 0.000 0.288 349 Y C 2.218 178.052 175.900 -0.111 0.000 1.146 349 Y CA 2.074 59.990 58.100 -0.306 0.000 1.164 349 Y CB -0.377 37.731 38.460 -0.587 0.000 0.982 349 Y HN 0.511 nan 8.280 nan 0.000 0.515 350 E N -0.914 119.264 120.200 -0.035 0.000 2.077 350 E HA -0.191 4.169 4.350 0.017 0.000 0.193 350 E C 2.280 178.826 176.600 -0.090 0.000 0.989 350 E CA 1.633 57.994 56.400 -0.065 0.000 0.800 350 E CB -0.321 29.398 29.700 0.032 0.000 0.746 350 E HN 0.302 nan 8.360 nan 0.000 0.452 351 V N 2.224 122.110 119.914 -0.045 0.000 2.287 351 V HA -0.299 3.831 4.120 0.017 0.000 0.248 351 V C 2.483 178.537 176.094 -0.067 0.000 1.053 351 V CA 2.340 64.625 62.300 -0.025 0.000 1.027 351 V CB -0.708 31.148 31.823 0.054 0.000 0.646 351 V HN 0.427 nan 8.190 nan 0.000 0.447 352 E N 0.303 120.447 120.200 -0.094 0.000 2.204 352 E HA -0.231 4.129 4.350 0.017 0.000 0.194 352 E C 2.234 178.728 176.600 -0.177 0.000 0.989 352 E CA 1.127 57.461 56.400 -0.110 0.000 0.824 352 E CB -0.299 29.354 29.700 -0.079 0.000 0.756 352 E HN 0.524 nan 8.360 nan 0.000 0.477 353 R N 0.332 120.672 120.500 -0.267 0.000 2.115 353 R HA 0.077 4.427 4.340 0.017 0.000 0.226 353 R C 2.487 178.699 176.300 -0.147 0.000 1.100 353 R CA 1.064 57.013 56.100 -0.253 0.000 0.980 353 R CB -0.042 30.044 30.300 -0.356 0.000 0.875 353 R HN 0.160 nan 8.270 nan 0.000 0.445 354 R N 0.324 120.753 120.500 -0.119 0.000 2.115 354 R HA 0.006 4.356 4.340 0.017 0.000 0.226 354 R C 2.178 178.419 176.300 -0.100 0.000 1.100 354 R CA 0.847 56.895 56.100 -0.087 0.000 0.980 354 R CB -0.147 30.114 30.300 -0.066 0.000 0.875 354 R HN 0.196 nan 8.270 nan 0.000 0.445 355 L N 0.985 122.137 121.223 -0.119 0.000 2.201 355 L HA -0.087 4.263 4.340 0.017 0.000 0.212 355 L C 0.377 177.169 176.870 -0.131 0.000 1.105 355 L CA 0.818 55.572 54.840 -0.143 0.000 0.775 355 L CB -0.329 41.630 42.059 -0.167 0.000 0.913 355 L HN 0.154 nan 8.230 nan 0.000 0.440 356 K N 0.232 120.563 120.400 -0.115 0.000 3.689 356 K HA -0.210 4.121 4.320 0.017 0.000 0.276 356 K C 0.660 177.202 176.600 -0.097 0.000 0.932 356 K CA 0.009 56.237 56.287 -0.098 0.000 0.758 356 K CB -1.459 30.991 32.500 -0.084 0.000 1.500 356 K HN 0.342 nan 8.250 nan 0.000 0.448 357 L N -0.290 120.873 121.223 -0.099 0.000 2.354 357 L HA 0.048 4.398 4.340 0.017 0.000 0.212 357 L C 1.329 178.155 176.870 -0.073 0.000 1.091 357 L CA 0.806 55.586 54.840 -0.100 0.000 0.828 357 L CB 0.107 42.098 42.059 -0.115 0.000 0.973 357 L HN 0.743 nan 8.230 nan 0.000 0.461 358 G N 0.465 109.230 108.800 -0.057 0.000 2.370 358 G HA2 -0.329 3.641 3.960 0.017 0.000 0.295 358 G HA3 -0.329 3.641 3.960 0.017 0.000 0.295 358 G C 0.974 175.851 174.900 -0.039 0.000 1.045 358 G CA 0.522 45.598 45.100 -0.040 0.000 1.199 358 G HN 0.472 nan 8.290 nan 0.000 0.513 359 S N -0.991 114.688 115.700 -0.035 0.000 2.465 359 S HA 0.396 4.876 4.470 0.017 0.000 0.241 359 S C 3.078 177.652 174.600 -0.044 0.000 1.000 359 S CA 3.082 61.256 58.200 -0.043 0.000 0.964 359 S CB -0.424 62.759 63.200 -0.028 0.000 0.763 359 S HN 2.687 nan 8.310 nan 0.000 0.512 360 L N -2.415 118.791 121.223 -0.028 0.000 5.121 360 L HA -0.257 4.093 4.340 0.017 0.000 0.402 360 L C 2.077 178.933 176.870 -0.022 0.000 0.826 360 L CA 2.912 57.737 54.840 -0.024 0.000 2.021 360 L CB -2.531 39.506 42.059 -0.036 0.000 1.272 360 L HN 1.303 nan 8.230 nan 0.000 0.617 361 T N -1.956 112.573 114.554 -0.042 0.000 3.214 361 T HA 0.704 5.065 4.350 0.017 0.000 0.264 361 T C 0.825 175.514 174.700 -0.018 0.000 1.012 361 T CA 1.925 63.989 62.100 -0.060 0.000 0.901 361 T CB -0.460 68.325 68.868 -0.138 0.000 1.070 361 T HN 2.545 nan 8.240 nan 0.000 0.561 362 Q N 0.259 120.073 119.800 0.023 0.000 2.349 362 Q HA 0.500 4.850 4.340 0.017 0.000 0.287 362 Q C -0.216 175.867 176.000 0.137 0.000 1.044 362 Q CA -0.412 55.442 55.803 0.086 0.000 0.918 362 Q CB -0.453 28.335 28.738 0.084 0.000 1.242 362 Q HN 0.678 nan 8.270 nan 0.000 0.405 363 F N 4.971 124.973 119.950 0.087 0.000 2.494 363 F HA 0.325 4.862 4.527 0.016 0.000 0.351 363 F C -1.724 174.186 175.800 0.183 0.000 1.205 363 F CA -2.287 55.800 58.000 0.145 0.000 1.125 363 F CB 1.153 40.274 39.000 0.202 0.000 1.268 363 F HN 0.441 nan 8.300 nan 0.000 0.593 364 P HA -0.003 nan 4.420 nan 0.000 0.271 364 P C -0.607 176.882 177.300 0.315 0.000 1.216 364 P CA 0.143 63.345 63.100 0.169 0.000 0.771 364 P CB 0.587 32.307 31.700 0.033 0.000 0.864 365 N N 0.569 119.482 118.700 0.356 0.000 2.735 365 N HA -0.232 4.519 4.740 0.017 0.000 0.248 365 N C 0.509 176.354 175.510 0.559 0.000 1.083 365 N CA 0.365 53.674 53.050 0.432 0.000 0.703 365 N CB -1.433 37.365 38.487 0.517 0.000 1.005 365 N HN 0.483 nan 8.380 nan 0.000 0.550 366 F N 1.265 121.441 119.950 0.376 0.000 2.095 366 F HA -0.193 4.345 4.527 0.019 0.000 0.298 366 F C 2.173 177.993 175.800 0.033 0.000 1.104 366 F CA 2.001 60.082 58.000 0.135 0.000 1.232 366 F CB 0.039 38.901 39.000 -0.230 0.000 0.987 366 F HN 0.160 nan 8.300 nan 0.000 0.475 367 E N -0.498 119.727 120.200 0.041 0.000 2.077 367 E HA -0.186 4.174 4.350 0.017 0.000 0.193 367 E C 2.093 178.742 176.600 0.083 0.000 0.989 367 E CA 1.841 58.119 56.400 -0.203 0.000 0.800 367 E CB -0.396 29.003 29.700 -0.502 0.000 0.746 367 E HN 0.427 nan 8.360 nan 0.000 0.452 368 T N 1.097 115.779 114.554 0.213 0.000 2.720 368 T HA -0.203 4.157 4.350 0.017 0.000 0.268 368 T C 2.044 176.825 174.700 0.134 0.000 1.037 368 T CA 1.305 63.482 62.100 0.128 0.000 1.144 368 T CB -0.277 68.651 68.868 0.101 0.000 0.864 368 T HN 0.263 nan 8.240 nan 0.000 0.444 369 A N 0.677 123.763 122.820 0.444 0.000 1.902 369 A HA -0.122 4.208 4.320 0.017 0.000 0.217 369 A C 2.723 180.529 177.584 0.369 0.000 1.181 369 A CA 1.512 53.912 52.037 0.606 0.000 0.623 369 A CB -1.350 18.050 19.000 0.666 0.000 0.818 369 A HN 0.639 nan 8.150 nan 0.000 0.443 370 C N -2.602 116.797 119.300 0.165 0.000 2.429 370 C HA -0.169 4.302 4.460 0.017 0.000 0.277 370 C C 2.427 177.560 174.990 0.239 0.000 1.262 370 C CA 0.611 59.711 59.018 0.136 0.000 1.733 370 C CB -1.833 25.977 27.740 0.117 0.000 2.010 370 C HN 0.829 nan 8.230 nan 0.000 0.483 371 W N -0.716 120.689 121.300 0.174 0.000 2.355 371 W HA -0.144 4.526 4.660 0.016 0.000 0.309 371 W C 2.514 179.003 176.519 -0.049 0.000 1.206 371 W CA 0.943 58.196 57.345 -0.154 0.000 1.284 371 W CB -0.771 28.299 29.460 -0.650 0.000 1.145 371 W HN 0.286 nan 8.180 nan 0.000 0.502 372 Y N -0.472 119.934 120.300 0.177 0.000 2.207 372 Y HA -0.306 4.257 4.550 0.022 0.000 0.287 372 Y C 2.474 178.433 175.900 0.097 0.000 1.156 372 Y CA 1.669 59.873 58.100 0.173 0.000 1.182 372 Y CB -1.352 37.155 38.460 0.079 0.000 0.979 372 Y HN -0.054 nan 8.280 nan 0.000 0.521 373 M N 0.083 119.740 119.600 0.096 0.000 2.117 373 M HA -0.055 4.435 4.480 0.017 0.000 0.262 373 M C 2.293 178.507 176.300 -0.144 0.000 1.065 373 M CA 2.103 57.204 55.300 -0.331 0.000 1.114 373 M CB -1.100 30.910 32.600 -0.983 0.000 1.361 373 M HN 0.165 nan 8.290 nan 0.000 0.408 374 G N -0.313 108.566 108.800 0.131 0.000 2.418 374 G HA2 -0.262 3.709 3.960 0.017 0.000 0.217 374 G HA3 -0.262 3.709 3.960 0.017 0.000 0.217 374 G C 1.655 176.662 174.900 0.179 0.000 1.158 374 G CA 1.104 46.380 45.100 0.293 0.000 0.771 374 G HN 0.555 nan 8.290 nan 0.000 0.545 375 K N -0.054 120.471 120.400 0.208 0.000 2.026 375 K HA -0.211 4.119 4.320 0.017 0.000 0.208 375 K C 2.237 178.852 176.600 0.026 0.000 1.048 375 K CA 1.678 58.024 56.287 0.099 0.000 0.929 375 K CB -0.352 32.250 32.500 0.170 0.000 0.713 375 K HN 0.454 nan 8.250 nan 0.000 0.439 376 H N 0.795 119.806 119.070 -0.098 0.000 2.319 376 H HA -0.118 4.448 4.556 0.016 0.000 0.299 376 H C 1.923 177.101 175.328 -0.250 0.000 1.092 376 H CA 2.174 58.065 56.048 -0.263 0.000 1.302 376 H CB -0.318 29.012 29.762 -0.721 0.000 1.373 376 H HN 0.169 nan 8.280 nan 0.000 0.497 377 L N -0.616 120.349 121.223 -0.431 0.000 2.042 377 L HA -0.159 4.192 4.340 0.017 0.000 0.210 377 L C 2.526 179.252 176.870 -0.240 0.000 1.076 377 L CA 1.056 55.626 54.840 -0.449 0.000 0.749 377 L CB -0.462 41.471 42.059 -0.210 0.000 0.893 377 L HN 0.326 nan 8.230 nan 0.000 0.432 378 L N 0.084 121.290 121.223 -0.028 0.000 2.012 378 L HA -0.241 4.109 4.340 0.017 0.000 0.210 378 L C 2.376 179.238 176.870 -0.012 0.000 1.073 378 L CA 1.843 56.735 54.840 0.086 0.000 0.748 378 L CB -0.495 41.590 42.059 0.042 0.000 0.891 378 L HN 0.220 nan 8.230 nan 0.000 0.431 379 E N -0.595 119.535 120.200 -0.118 0.000 2.110 379 E HA -0.222 4.138 4.350 0.017 0.000 0.193 379 E C 2.174 178.664 176.600 -0.182 0.000 0.988 379 E CA 1.161 57.490 56.400 -0.119 0.000 0.804 379 E CB -0.335 29.308 29.700 -0.095 0.000 0.745 379 E HN 0.665 nan 8.360 nan 0.000 0.458 380 A N 0.629 123.226 122.820 -0.371 0.000 1.902 380 A HA -0.166 4.164 4.320 0.017 0.000 0.217 380 A C 1.851 179.240 177.584 -0.324 0.000 1.181 380 A CA 1.087 52.880 52.037 -0.407 0.000 0.623 380 A CB -0.635 17.982 19.000 -0.638 0.000 0.818 380 A HN 0.155 nan 8.150 nan 0.000 0.443 381 F N 0.344 120.152 119.950 -0.237 0.000 2.102 381 F HA -0.106 4.431 4.527 0.017 0.000 0.298 381 F C 2.331 177.920 175.800 -0.351 0.000 1.105 381 F CA 1.791 59.636 58.000 -0.258 0.000 1.239 381 F CB -0.339 38.559 39.000 -0.170 0.000 0.991 381 F HN 0.136 nan 8.300 nan 0.000 0.474 382 K N -0.342 120.061 120.400 0.006 0.000 2.057 382 K HA -0.115 4.215 4.320 0.017 0.000 0.207 382 K C 2.417 178.992 176.600 -0.042 0.000 1.049 382 K CA 1.266 57.569 56.287 0.026 0.000 0.931 382 K CB -0.965 31.567 32.500 0.053 0.000 0.714 382 K HN 0.360 nan 8.250 nan 0.000 0.440 383 G N 1.233 109.989 108.800 -0.073 0.000 2.432 383 G HA2 -0.290 3.680 3.960 0.017 0.000 0.219 383 G HA3 -0.290 3.680 3.960 0.017 0.000 0.219 383 G C 1.549 176.397 174.900 -0.087 0.000 1.135 383 G CA 1.223 46.285 45.100 -0.062 0.000 0.767 383 G HN 0.426 nan 8.290 nan 0.000 0.550 384 S N 0.273 115.866 115.700 -0.179 0.000 2.419 384 S HA -0.170 4.310 4.470 0.017 0.000 0.233 384 S C 2.035 176.562 174.600 -0.121 0.000 1.016 384 S CA 1.431 59.526 58.200 -0.174 0.000 0.974 384 S CB -0.630 62.442 63.200 -0.213 0.000 0.786 384 S HN 0.524 nan 8.310 nan 0.000 0.492 385 H N 1.595 120.683 119.070 0.029 0.000 2.495 385 H HA 0.197 4.763 4.556 0.017 0.000 0.287 385 H C 1.801 177.136 175.328 0.011 0.000 1.033 385 H CA 1.254 57.314 56.048 0.020 0.000 1.307 385 H CB -0.090 29.682 29.762 0.017 0.000 1.401 385 H HN 0.590 nan 8.280 nan 0.000 0.555 386 K N 0.313 120.772 120.400 0.098 0.000 2.284 386 K HA 0.002 4.332 4.320 0.017 0.000 0.198 386 K C 2.311 178.931 176.600 0.034 0.000 1.048 386 K CA 0.875 57.197 56.287 0.058 0.000 0.987 386 K CB 0.355 32.880 32.500 0.041 0.000 0.800 386 K HN 0.152 nan 8.250 nan 0.000 0.486 387 S N -0.063 115.648 115.700 0.018 0.000 2.425 387 S HA 0.043 4.523 4.470 0.017 0.000 0.225 387 S C 1.642 176.252 174.600 0.016 0.000 1.024 387 S CA 0.680 58.886 58.200 0.009 0.000 0.951 387 S CB -0.070 63.125 63.200 -0.008 0.000 0.796 387 S HN 0.386 nan 8.310 nan 0.000 0.498 388 G N 0.237 109.053 108.800 0.027 0.000 2.143 388 G HA2 -0.022 3.949 3.960 0.017 0.000 0.248 388 G HA3 -0.022 3.949 3.960 0.017 0.000 0.248 388 G C 0.024 174.937 174.900 0.023 0.000 0.991 388 G CA 0.462 45.584 45.100 0.035 0.000 0.689 388 G HN 1.191 nan 8.290 nan 0.000 0.522 389 K N 0.561 120.964 120.400 0.006 0.000 2.376 389 K HA 0.766 5.096 4.320 0.017 0.000 0.257 389 K C 0.344 176.935 176.600 -0.015 0.000 0.939 389 K CA -0.560 55.726 56.287 -0.001 0.000 0.809 389 K CB 0.866 33.363 32.500 -0.006 0.000 1.121 389 K HN 0.456 nan 8.250 nan 0.000 0.425 390 Q N 1.434 121.233 119.800 -0.001 0.000 2.392 390 Q HA 0.237 4.587 4.340 0.017 0.000 0.262 390 Q C 0.088 176.065 176.000 -0.038 0.000 1.003 390 Q CA -0.225 55.577 55.803 -0.001 0.000 0.888 390 Q CB 0.678 29.430 28.738 0.024 0.000 1.260 390 Q HN 0.621 nan 8.270 nan 0.000 0.435 391 L N 3.258 124.436 121.223 -0.076 0.000 2.461 391 L HA 0.120 4.470 4.340 0.017 0.000 0.272 391 L C -1.881 174.933 176.870 -0.095 0.000 1.197 391 L CA -1.685 53.063 54.840 -0.153 0.000 0.836 391 L CB -0.290 41.568 42.059 -0.336 0.000 1.105 391 L HN 0.336 nan 8.230 nan 0.000 0.477 392 P HA 0.088 nan 4.420 nan 0.000 0.269 392 P C -2.077 175.173 177.300 -0.084 0.000 1.209 392 P CA -1.049 62.014 63.100 -0.062 0.000 0.776 392 P CB 0.075 31.745 31.700 -0.051 0.000 0.876 393 P HA -0.217 nan 4.420 nan 0.000 0.216 393 P C 1.421 178.752 177.300 0.052 0.000 1.150 393 P CA 1.549 64.675 63.100 0.043 0.000 0.837 393 P CB -0.518 31.229 31.700 0.078 0.000 0.786 394 H N -0.744 118.358 119.070 0.054 0.000 2.457 394 H HA 0.001 4.567 4.556 0.017 0.000 0.294 394 H C 1.720 177.095 175.328 0.077 0.000 1.064 394 H CA 0.887 56.978 56.048 0.071 0.000 1.330 394 H CB -1.111 28.704 29.762 0.089 0.000 1.395 394 H HN 0.162 nan 8.280 nan 0.000 0.541 395 L N 0.678 121.620 121.223 -0.467 0.000 2.179 395 L HA -0.080 4.270 4.340 0.017 0.000 0.208 395 L C 2.805 179.606 176.870 -0.114 0.000 1.096 395 L CA 0.529 55.189 54.840 -0.300 0.000 0.779 395 L CB -0.113 41.708 42.059 -0.396 0.000 0.922 395 L HN 0.114 nan 8.230 nan 0.000 0.443 396 V N -0.330 119.556 119.914 -0.046 0.000 2.358 396 V HA -0.276 3.854 4.120 0.017 0.000 0.246 396 V C 2.403 178.550 176.094 0.088 0.000 1.047 396 V CA 1.740 64.108 62.300 0.114 0.000 1.035 396 V CB -0.446 31.462 31.823 0.142 0.000 0.658 396 V HN 0.427 nan 8.190 nan 0.000 0.452 397 Q N 1.165 121.001 119.800 0.061 0.000 2.124 397 Q HA -0.093 4.258 4.340 0.017 0.000 0.202 397 Q C 2.152 178.182 176.000 0.049 0.000 0.977 397 Q CA 2.212 58.049 55.803 0.058 0.000 0.850 397 Q CB -0.897 27.886 28.738 0.076 0.000 0.901 397 Q HN 0.535 nan 8.270 nan 0.000 0.429 398 G N -0.028 108.812 108.800 0.066 0.000 2.418 398 G HA2 -0.226 3.744 3.960 0.017 0.000 0.217 398 G HA3 -0.226 3.744 3.960 0.017 0.000 0.217 398 G C 1.499 176.400 174.900 0.002 0.000 1.158 398 G CA 0.974 46.116 45.100 0.071 0.000 0.771 398 G HN 0.541 nan 8.290 nan 0.000 0.545 399 A N 0.838 123.668 122.820 0.017 0.000 1.908 399 A HA -0.045 4.286 4.320 0.017 0.000 0.218 399 A C 2.310 179.870 177.584 -0.040 0.000 1.181 399 A CA 2.041 54.094 52.037 0.027 0.000 0.627 399 A CB -0.374 18.758 19.000 0.219 0.000 0.818 399 A HN 0.391 nan 8.150 nan 0.000 0.445 400 K N -0.529 119.858 120.400 -0.022 0.000 2.026 400 K HA -0.059 4.271 4.320 0.017 0.000 0.208 400 K C 1.827 178.353 176.600 -0.124 0.000 1.048 400 K CA 1.577 57.828 56.287 -0.060 0.000 0.929 400 K CB -0.369 32.113 32.500 -0.030 0.000 0.713 400 K HN 0.545 nan 8.250 nan 0.000 0.439 401 I N 1.074 121.576 120.570 -0.114 0.000 2.226 401 I HA -0.288 3.892 4.170 0.017 0.000 0.245 401 I C 2.206 178.132 176.117 -0.318 0.000 1.100 401 I CA 1.157 62.365 61.300 -0.154 0.000 1.374 401 I CB -0.240 37.717 38.000 -0.072 0.000 1.057 401 I HN 0.110 nan 8.210 nan 0.000 0.413 402 L N 0.366 121.350 121.223 -0.398 0.000 2.046 402 L HA -0.234 4.116 4.340 0.017 0.000 0.208 402 L C 2.325 178.455 176.870 -1.234 0.000 1.077 402 L CA 1.385 55.717 54.840 -0.847 0.000 0.747 402 L CB -0.651 40.968 42.059 -0.733 0.000 0.896 402 L HN 0.270 nan 8.230 nan 0.000 0.432 403 N N 0.175 118.489 118.700 -0.643 0.000 2.166 403 N HA -0.136 4.615 4.740 0.017 0.000 0.186 403 N C 1.794 177.107 175.510 -0.328 0.000 1.019 403 N CA 1.346 54.181 53.050 -0.358 0.000 0.856 403 N CB -0.330 38.096 38.487 -0.101 0.000 0.993 403 N HN 0.301 nan 8.380 nan 0.000 0.426 404 G N -0.184 108.414 108.800 -0.337 0.000 2.418 404 G HA2 -0.180 3.790 3.960 0.017 0.000 0.217 404 G HA3 -0.180 3.790 3.960 0.017 0.000 0.217 404 G C 1.580 176.231 174.900 -0.415 0.000 1.158 404 G CA 1.070 46.003 45.100 -0.279 0.000 0.771 404 G HN 0.454 nan 8.290 nan 0.000 0.545 405 A N 0.596 123.007 122.820 -0.682 0.000 1.898 405 A HA 0.140 4.470 4.320 0.017 0.000 0.216 405 A C 2.140 178.958 177.584 -1.277 0.000 1.181 405 A CA 1.406 52.794 52.037 -1.081 0.000 0.620 405 A CB -0.536 17.673 19.000 -1.319 0.000 0.819 405 A HN 0.239 nan 8.150 nan 0.000 0.442 406 F N 0.293 119.666 119.950 -0.961 0.000 2.161 406 F HA -0.153 4.385 4.527 0.018 0.000 0.300 406 F C 2.488 178.174 175.800 -0.189 0.000 1.089 406 F CA 1.215 58.844 58.000 -0.619 0.000 1.282 406 F CB -0.886 37.888 39.000 -0.377 0.000 1.010 406 F HN 0.193 nan 8.300 nan 0.000 0.485 407 R N 0.160 120.643 120.500 -0.028 0.000 2.066 407 R HA -0.128 4.223 4.340 0.017 0.000 0.232 407 R C 2.500 178.806 176.300 0.010 0.000 1.131 407 R CA 1.719 57.833 56.100 0.023 0.000 0.955 407 R CB -0.742 29.547 30.300 -0.018 0.000 0.851 407 R HN 0.388 nan 8.270 nan 0.000 0.432 408 S N -0.038 115.599 115.700 -0.105 0.000 2.382 408 S HA -0.137 4.343 4.470 0.017 0.000 0.228 408 S C 1.507 176.163 174.600 0.093 0.000 1.027 408 S CA 0.685 58.868 58.200 -0.029 0.000 0.991 408 S CB -0.329 62.829 63.200 -0.070 0.000 0.823 408 S HN 0.388 nan 8.310 nan 0.000 0.469 409 W N 2.903 124.156 121.300 -0.079 0.000 2.678 409 W HA 0.242 4.911 4.660 0.016 0.000 0.256 409 W C 1.931 178.456 176.519 0.009 0.000 1.280 409 W CA 1.011 58.186 57.345 -0.283 0.000 1.345 409 W CB -1.399 27.977 29.460 -0.140 0.000 1.118 409 W HN 0.619 nan 8.180 nan 0.000 0.629 410 T N -3.385 111.361 114.554 0.319 0.000 3.132 410 T HA 0.396 4.756 4.350 0.017 0.000 0.274 410 T C 0.730 175.536 174.700 0.176 0.000 1.011 410 T CA 0.087 62.348 62.100 0.268 0.000 0.899 410 T CB -0.252 68.789 68.868 0.289 0.000 1.089 410 T HN -0.070 nan 8.240 nan 0.000 0.543 411 K N 1.210 121.703 120.400 0.154 0.000 2.230 411 K HA 0.681 5.011 4.320 0.017 0.000 0.253 411 K C 1.779 178.446 176.600 0.112 0.000 1.008 411 K CA 0.312 56.667 56.287 0.114 0.000 0.910 411 K CB -0.710 31.849 32.500 0.098 0.000 0.994 411 K HN 0.432 nan 8.250 nan 0.000 0.495 412 K N 0.171 120.623 120.400 0.086 0.000 2.034 412 K HA -0.165 4.165 4.320 0.017 0.000 0.214 412 K C 2.726 179.377 176.600 0.086 0.000 1.051 412 K CA 2.935 59.268 56.287 0.076 0.000 0.931 412 K CB -1.656 30.878 32.500 0.057 0.000 0.715 412 K HN 1.111 nan 8.250 nan 0.000 0.446 413 Q N -0.524 119.329 119.800 0.088 0.000 2.435 413 Q HA 0.557 4.907 4.340 0.017 0.000 0.207 413 Q C 2.085 178.165 176.000 0.133 0.000 0.956 413 Q CA 1.060 56.918 55.803 0.093 0.000 0.917 413 Q CB -0.568 28.217 28.738 0.079 0.000 0.997 413 Q HN 1.065 nan 8.270 nan 0.000 0.497 414 A N 0.390 123.311 122.820 0.168 0.000 2.190 414 A HA 0.464 4.794 4.320 0.017 0.000 0.226 414 A C 0.403 178.197 177.584 0.351 0.000 1.402 414 A CA 0.309 52.506 52.037 0.267 0.000 1.288 414 A CB -1.082 18.062 19.000 0.239 0.000 0.833 414 A HN 0.764 nan 8.150 nan 0.000 0.564 415 L N -4.012 117.341 121.223 0.216 0.000 5.621 415 L HA -0.284 4.066 4.340 0.017 0.000 0.281 415 L C 1.179 178.131 176.870 0.136 0.000 1.106 415 L CA 1.483 56.413 54.840 0.151 0.000 1.259 415 L CB -1.257 40.863 42.059 0.100 0.000 2.049 415 L HN 0.654 nan 8.230 nan 0.000 0.852 416 A N -2.227 120.636 122.820 0.072 0.000 2.701 416 A HA 0.606 4.936 4.320 0.017 0.000 0.241 416 A C 1.384 178.975 177.584 0.012 0.000 1.231 416 A CA 1.171 53.242 52.037 0.057 0.000 1.003 416 A CB -0.196 18.825 19.000 0.035 0.000 1.281 416 A HN 0.914 nan 8.150 nan 0.000 0.600 417 E N -0.097 120.073 120.200 -0.050 0.000 2.110 417 E HA -0.265 4.095 4.350 0.017 0.000 0.193 417 E C 1.725 178.242 176.600 -0.138 0.000 0.988 417 E CA 1.665 57.988 56.400 -0.128 0.000 0.804 417 E CB -1.093 28.471 29.700 -0.227 0.000 0.745 417 E HN 0.748 nan 8.360 nan 0.000 0.458 418 H N -0.805 118.292 119.070 0.046 0.000 2.395 418 H HA 0.044 4.610 4.556 0.016 0.000 0.299 418 H C 2.098 177.465 175.328 0.066 0.000 1.070 418 H CA 1.475 57.560 56.048 0.062 0.000 1.356 418 H CB 0.024 29.878 29.762 0.153 0.000 1.401 418 H HN 0.616 nan 8.280 nan 0.000 0.524 419 E N 0.705 120.992 120.200 0.144 0.000 2.204 419 E HA -0.151 4.209 4.350 0.017 0.000 0.195 419 E C 1.484 178.075 176.600 -0.017 0.000 0.990 419 E CA 0.689 57.112 56.400 0.039 0.000 0.821 419 E CB 0.134 29.847 29.700 0.022 0.000 0.750 419 E HN 0.223 nan 8.360 nan 0.000 0.477 420 D N 0.299 120.700 120.400 0.001 0.000 2.309 420 D HA -0.123 4.527 4.640 0.017 0.000 0.212 420 D C 1.021 177.313 176.300 -0.013 0.000 0.968 420 D CA 0.849 54.842 54.000 -0.012 0.000 0.882 420 D CB 0.189 40.987 40.800 -0.003 0.000 0.918 420 D HN 0.266 nan 8.370 nan 0.000 0.503 421 E N -0.803 119.399 120.200 0.005 0.000 2.474 421 E HA 0.038 4.398 4.350 0.017 0.000 0.195 421 E C 0.011 176.542 176.600 -0.114 0.000 1.039 421 E CA -0.361 56.052 56.400 0.021 0.000 0.881 421 E CB 0.661 30.425 29.700 0.107 0.000 0.970 421 E HN 0.160 nan 8.360 nan 0.000 0.486 422 L N 2.814 123.878 121.223 -0.264 0.000 2.360 422 L HA 0.193 4.543 4.340 0.017 0.000 0.276 422 L C -2.396 174.117 176.870 -0.596 0.000 1.121 422 L CA -1.884 52.569 54.840 -0.645 0.000 0.845 422 L CB 0.345 42.038 42.059 -0.609 0.000 1.143 422 L HN -0.209 nan 8.230 nan 0.000 0.452 423 P HA 0.072 nan 4.420 nan 0.000 0.270 423 P C -1.003 176.056 177.300 -0.402 0.000 1.223 423 P CA -0.426 62.250 63.100 -0.706 0.000 0.785 423 P CB 0.232 31.212 31.700 -1.201 0.000 0.923 424 E N 2.664 122.709 120.200 -0.260 0.000 2.459 424 E HA -0.158 4.202 4.350 0.017 0.000 0.264 424 E C -0.024 176.504 176.600 -0.120 0.000 1.055 424 E CA 0.349 56.563 56.400 -0.311 0.000 0.957 424 E CB -0.297 29.084 29.700 -0.532 0.000 0.952 424 E HN 0.524 nan 8.360 nan 0.000 0.448 425 H N -0.574 118.530 119.070 0.057 0.000 3.428 425 H HA -0.178 4.385 4.556 0.012 0.000 0.204 425 H C -0.659 174.695 175.328 0.044 0.000 1.078 425 H CA 0.911 56.989 56.048 0.050 0.000 1.183 425 H CB -2.351 27.445 29.762 0.057 0.000 1.132 425 H HN 0.510 nan 8.280 nan 0.000 0.323 426 F N 1.480 121.356 119.950 -0.123 0.000 2.394 426 F HA 0.346 4.880 4.527 0.012 0.000 0.340 426 F C 0.969 176.644 175.800 -0.210 0.000 1.105 426 F CA -0.360 57.508 58.000 -0.220 0.000 1.124 426 F CB 0.912 39.651 39.000 -0.436 0.000 1.145 426 F HN -0.284 nan 8.300 nan 0.000 0.505 427 K N 5.505 125.832 120.400 -0.123 0.000 2.484 427 K HA 0.243 4.573 4.320 0.017 0.000 0.226 427 K C -2.226 174.312 176.600 -0.103 0.000 1.031 427 K CA -1.658 54.570 56.287 -0.099 0.000 1.026 427 K CB 1.230 33.677 32.500 -0.088 0.000 1.412 427 K HN 0.254 nan 8.250 nan 0.000 0.492 428 P HA -0.208 nan 4.420 nan 0.000 0.215 428 P C 1.510 178.836 177.300 0.043 0.000 1.153 428 P CA 1.334 64.385 63.100 -0.081 0.000 0.853 428 P CB 0.317 31.931 31.700 -0.144 0.000 0.788 429 S N -0.575 115.141 115.700 0.026 0.000 2.382 429 S HA -0.252 4.228 4.470 0.017 0.000 0.228 429 S C 2.229 176.845 174.600 0.026 0.000 1.027 429 S CA 1.236 59.462 58.200 0.044 0.000 0.991 429 S CB -1.254 61.964 63.200 0.029 0.000 0.823 429 S HN 0.198 nan 8.310 nan 0.000 0.469 430 Q N 0.196 119.994 119.800 -0.004 0.000 2.083 430 Q HA -0.047 4.303 4.340 0.017 0.000 0.198 430 Q C 2.213 178.204 176.000 -0.015 0.000 0.969 430 Q CA 1.259 57.050 55.803 -0.019 0.000 0.838 430 Q CB -0.272 28.439 28.738 -0.045 0.000 0.900 430 Q HN 0.548 nan 8.270 nan 0.000 0.436 431 L N 0.864 122.076 121.223 -0.018 0.000 2.012 431 L HA -0.161 4.189 4.340 0.017 0.000 0.210 431 L C 2.023 178.942 176.870 0.082 0.000 1.073 431 L CA 1.660 56.504 54.840 0.007 0.000 0.748 431 L CB -0.476 41.584 42.059 0.001 0.000 0.891 431 L HN 0.326 nan 8.230 nan 0.000 0.431 432 I N -0.079 120.565 120.570 0.123 0.000 2.179 432 I HA -0.319 3.862 4.170 0.017 0.000 0.242 432 I C 2.883 179.040 176.117 0.068 0.000 1.088 432 I CA 1.914 63.302 61.300 0.147 0.000 1.357 432 I CB -0.762 37.336 38.000 0.163 0.000 1.051 432 I HN 0.332 nan 8.210 nan 0.000 0.409 433 K N 0.180 120.603 120.400 0.039 0.000 2.057 433 K HA -0.225 4.106 4.320 0.017 0.000 0.207 433 K C 1.702 178.295 176.600 -0.012 0.000 1.049 433 K CA 2.127 58.419 56.287 0.008 0.000 0.931 433 K CB -1.126 31.375 32.500 0.001 0.000 0.714 433 K HN 0.345 nan 8.250 nan 0.000 0.440 434 D N 0.466 120.860 120.400 -0.010 0.000 2.117 434 D HA -0.064 4.587 4.640 0.017 0.000 0.197 434 D C 1.997 178.268 176.300 -0.047 0.000 0.987 434 D CA 1.010 54.995 54.000 -0.026 0.000 0.829 434 D CB -0.163 40.626 40.800 -0.019 0.000 0.961 434 D HN 0.366 nan 8.370 nan 0.000 0.460 435 L N 0.715 121.931 121.223 -0.012 0.000 2.046 435 L HA -0.168 4.182 4.340 0.017 0.000 0.208 435 L C 2.504 179.299 176.870 -0.125 0.000 1.077 435 L CA 1.116 55.934 54.840 -0.037 0.000 0.747 435 L CB -0.352 41.756 42.059 0.081 0.000 0.896 435 L HN -0.014 nan 8.230 nan 0.000 0.432 436 A N -0.007 122.772 122.820 -0.069 0.000 1.908 436 A HA -0.285 4.045 4.320 0.017 0.000 0.218 436 A C 2.376 179.884 177.584 -0.126 0.000 1.181 436 A CA 2.157 54.143 52.037 -0.085 0.000 0.627 436 A CB -0.467 18.507 19.000 -0.043 0.000 0.818 436 A HN 0.377 nan 8.150 nan 0.000 0.445 437 K N -0.626 119.703 120.400 -0.118 0.000 2.025 437 K HA -0.162 4.169 4.320 0.017 0.000 0.207 437 K C 1.804 178.289 176.600 -0.191 0.000 1.049 437 K CA 1.440 57.655 56.287 -0.120 0.000 0.933 437 K CB -0.150 32.300 32.500 -0.083 0.000 0.714 437 K HN 0.351 nan 8.250 nan 0.000 0.438 438 E N 0.887 120.908 120.200 -0.298 0.000 2.110 438 E HA -0.180 4.180 4.350 0.017 0.000 0.193 438 E C 2.075 178.206 176.600 -0.782 0.000 0.988 438 E CA 1.078 57.153 56.400 -0.541 0.000 0.804 438 E CB -0.182 29.038 29.700 -0.801 0.000 0.745 438 E HN 0.450 nan 8.360 nan 0.000 0.458 439 I N 0.725 120.891 120.570 -0.673 0.000 2.179 439 I HA -0.272 3.908 4.170 0.017 0.000 0.242 439 I C 2.629 178.623 176.117 -0.205 0.000 1.088 439 I CA 1.066 62.114 61.300 -0.420 0.000 1.357 439 I CB -0.196 37.668 38.000 -0.225 0.000 1.051 439 I HN 0.007 nan 8.210 nan 0.000 0.409 440 R N 0.590 120.993 120.500 -0.162 0.000 2.083 440 R HA -0.172 4.178 4.340 0.017 0.000 0.237 440 R C 2.349 178.606 176.300 -0.072 0.000 1.137 440 R CA 1.432 57.477 56.100 -0.092 0.000 0.951 440 R CB -0.624 29.630 30.300 -0.077 0.000 0.851 440 R HN 0.346 nan 8.270 nan 0.000 0.434 441 L N 0.105 121.278 121.223 -0.084 0.000 2.042 441 L HA -0.228 4.122 4.340 0.017 0.000 0.210 441 L C 2.755 179.632 176.870 0.011 0.000 1.076 441 L CA 1.389 56.214 54.840 -0.026 0.000 0.749 441 L CB -0.517 41.549 42.059 0.011 0.000 0.893 441 L HN 0.246 nan 8.230 nan 0.000 0.432 442 S N -0.249 115.444 115.700 -0.012 0.000 2.355 442 S HA -0.191 4.289 4.470 0.017 0.000 0.222 442 S C 1.814 176.441 174.600 0.045 0.000 1.031 442 S CA 1.348 59.584 58.200 0.061 0.000 0.993 442 S CB -0.127 63.161 63.200 0.147 0.000 0.859 442 S HN 0.443 nan 8.310 nan 0.000 0.453 443 E N 0.852 121.061 120.200 0.015 0.000 2.204 443 E HA -0.029 4.331 4.350 0.017 0.000 0.195 443 E C 0.209 176.816 176.600 0.011 0.000 0.990 443 E CA 0.435 56.844 56.400 0.015 0.000 0.821 443 E CB -0.083 29.617 29.700 0.001 0.000 0.750 443 E HN 0.474 nan 8.360 nan 0.000 0.477 444 N N 0.000 118.704 118.700 0.006 0.000 1.763 444 N HA 0.000 4.750 4.740 0.017 0.000 0.220 444 N CA 0.000 53.053 53.050 0.005 0.000 0.885 444 N CB 0.000 38.494 38.487 0.012 0.000 1.341 444 N HN 0.000 nan 8.380 nan 0.000 0.667