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 3b8i_1_C DATA FIRST_RESID 3 DATA SEQUENCE RASHHELRAM FRALLDSSRC YHTASVFDPM SARIAADLGF ECGILGGSVA DATA SEQUENCE SLQVLAAPDF ALITLSEFVE QATRIGRVAR LPVIADADHG YGNALNVMRT DATA SEQUENCE VVELERAGIA ALTIEDTLLP AQFGRKSTDL ICVEEGVGKI RAALEARVDP DATA SEQUENCE ALTIIARTNA ELIDVDAVIQ RTLAYQEAGA DGICLVGVRD FAHLEAIAEH DATA SEQUENCE LHIPLMLVTY GNPQLRDDAR LARLGVRVVV NGHAAYFAAI KATYDCLREE DATA SEQUENCE RGAXXXXLTA SELSKKYTFP EEYQAWARDY ME VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.289 176.300 -0.018 0.000 0.893 3 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 3 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 4 A N 2.403 125.216 122.820 -0.010 0.000 2.492 4 A HA 0.406 4.725 4.320 -0.001 0.000 0.254 4 A C 0.397 177.971 177.584 -0.018 0.000 1.091 4 A CA 0.360 52.395 52.037 -0.002 0.000 0.768 4 A CB 0.360 19.366 19.000 0.009 0.000 1.028 4 A HN 0.486 nan 8.150 nan 0.000 0.498 5 S N 1.978 117.670 115.700 -0.013 0.000 2.645 5 S HA 0.251 4.720 4.470 -0.001 0.000 0.266 5 S C 0.871 175.491 174.600 0.034 0.000 1.258 5 S CA 0.040 58.208 58.200 -0.054 0.000 0.990 5 S CB 0.016 63.204 63.200 -0.020 0.000 0.967 5 S HN 0.738 nan 8.310 nan 0.000 0.556 6 H N -0.481 118.607 119.070 0.031 0.000 2.357 6 H HA -0.187 4.368 4.556 -0.001 0.000 0.296 6 H C 2.088 177.449 175.328 0.055 0.000 1.108 6 H CA 2.262 58.326 56.048 0.027 0.000 1.273 6 H CB -0.256 29.518 29.762 0.020 0.000 1.367 6 H HN 0.860 nan 8.280 nan 0.000 0.498 7 H N 0.641 119.777 119.070 0.110 0.000 2.389 7 H HA -0.063 4.493 4.556 -0.001 0.000 0.299 7 H C 2.010 177.369 175.328 0.050 0.000 1.081 7 H CA 1.511 57.597 56.048 0.063 0.000 1.345 7 H CB 0.208 29.995 29.762 0.041 0.000 1.393 7 H HN 0.369 nan 8.280 nan 0.000 0.520 8 E N -0.116 120.101 120.200 0.028 0.000 2.106 8 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 8 E C 2.253 178.833 176.600 -0.033 0.000 0.984 8 E CA 1.026 57.411 56.400 -0.025 0.000 0.806 8 E CB 0.021 29.735 29.700 0.023 0.000 0.750 8 E HN 0.461 nan 8.360 nan 0.000 0.458 9 L N 0.326 121.554 121.223 0.008 0.000 2.046 9 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 9 L C 2.498 179.378 176.870 0.017 0.000 1.077 9 L CA 1.167 56.020 54.840 0.021 0.000 0.747 9 L CB -0.303 41.782 42.059 0.044 0.000 0.896 9 L HN 0.044 nan 8.230 nan 0.000 0.432 10 R N -0.131 120.355 120.500 -0.023 0.000 2.096 10 R HA -0.130 4.209 4.340 -0.001 0.000 0.235 10 R C 2.449 178.736 176.300 -0.022 0.000 1.127 10 R CA 1.296 57.385 56.100 -0.020 0.000 0.968 10 R CB -0.461 29.804 30.300 -0.058 0.000 0.861 10 R HN 0.360 nan 8.270 nan 0.000 0.440 11 A N 0.861 123.605 122.820 -0.127 0.000 1.902 11 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 11 A C 2.134 179.700 177.584 -0.029 0.000 1.181 11 A CA 1.358 53.337 52.037 -0.098 0.000 0.623 11 A CB -0.392 18.524 19.000 -0.139 0.000 0.818 11 A HN 0.190 nan 8.150 nan 0.000 0.443 12 M N -2.209 117.387 119.600 -0.007 0.000 2.117 12 M HA -0.074 4.406 4.480 -0.001 0.000 0.262 12 M C 2.117 178.419 176.300 0.004 0.000 1.065 12 M CA 1.634 56.932 55.300 -0.004 0.000 1.114 12 M CB -0.446 32.159 32.600 0.008 0.000 1.361 12 M HN 0.481 nan 8.290 nan 0.000 0.408 13 F N 1.030 120.928 119.950 -0.086 0.000 2.113 13 F HA -0.160 4.366 4.527 -0.001 0.000 0.297 13 F C 2.428 178.188 175.800 -0.067 0.000 1.103 13 F CA 1.646 59.596 58.000 -0.083 0.000 1.248 13 F CB -0.218 38.746 39.000 -0.060 0.000 0.999 13 F HN -0.107 nan 8.300 nan 0.000 0.475 14 R N 0.320 120.827 120.500 0.012 0.000 2.117 14 R HA -0.155 4.185 4.340 -0.001 0.000 0.243 14 R C 2.359 178.595 176.300 -0.107 0.000 1.143 14 R CA 1.438 57.505 56.100 -0.054 0.000 0.968 14 R CB -0.989 29.314 30.300 0.004 0.000 0.863 14 R HN 0.395 nan 8.270 nan 0.000 0.444 15 A N 0.214 122.975 122.820 -0.098 0.000 1.898 15 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 15 A C 2.084 179.593 177.584 -0.124 0.000 1.181 15 A CA 1.137 53.123 52.037 -0.086 0.000 0.620 15 A CB -0.548 18.413 19.000 -0.064 0.000 0.819 15 A HN 0.252 nan 8.150 nan 0.000 0.442 16 L N -0.527 120.546 121.223 -0.250 0.000 2.043 16 L HA -0.229 4.111 4.340 -0.001 0.000 0.212 16 L C 2.526 179.314 176.870 -0.138 0.000 1.075 16 L CA 1.236 55.876 54.840 -0.333 0.000 0.752 16 L CB -0.689 40.946 42.059 -0.707 0.000 0.891 16 L HN 0.373 nan 8.230 nan 0.000 0.432 17 L N -0.641 120.428 121.223 -0.256 0.000 2.109 17 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 17 L C 1.893 178.728 176.870 -0.058 0.000 1.086 17 L CA 0.898 55.634 54.840 -0.172 0.000 0.760 17 L CB -0.517 41.409 42.059 -0.222 0.000 0.910 17 L HN 0.282 nan 8.230 nan 0.000 0.437 18 D N -0.188 120.185 120.400 -0.046 0.000 2.363 18 D HA -0.028 4.612 4.640 -0.001 0.000 0.220 18 D C 1.389 177.695 176.300 0.011 0.000 0.994 18 D CA 0.392 54.386 54.000 -0.010 0.000 0.890 18 D CB 0.078 40.872 40.800 -0.010 0.000 0.906 18 D HN 0.313 nan 8.370 nan 0.000 0.530 19 S N -0.706 115.015 115.700 0.034 0.000 2.640 19 S HA 0.215 4.685 4.470 -0.001 0.000 0.262 19 S C 0.983 175.607 174.600 0.039 0.000 1.232 19 S CA -0.419 57.819 58.200 0.063 0.000 0.988 19 S CB 1.556 64.847 63.200 0.152 0.000 1.034 19 S HN -0.137 nan 8.310 nan 0.000 0.569 20 S N 0.224 115.935 115.700 0.019 0.000 2.601 20 S HA 0.332 4.801 4.470 -0.001 0.000 0.244 20 S C 0.175 174.746 174.600 -0.048 0.000 1.001 20 S CA -0.625 57.570 58.200 -0.009 0.000 0.984 20 S CB -0.178 63.017 63.200 -0.008 0.000 0.842 20 S HN 0.512 nan 8.310 nan 0.000 0.474 21 R N 0.491 120.937 120.500 -0.090 0.000 2.782 21 R HA 0.640 4.980 4.340 -0.001 0.000 0.258 21 R C -0.192 175.924 176.300 -0.307 0.000 1.055 21 R CA -0.729 55.221 56.100 -0.250 0.000 1.065 21 R CB 0.887 30.908 30.300 -0.464 0.000 1.172 21 R HN 0.385 nan 8.270 nan 0.000 0.510 22 C N -0.850 118.234 119.300 -0.360 0.000 2.486 22 C HA 0.771 5.231 4.460 -0.001 0.000 0.348 22 C C -0.928 173.754 174.990 -0.513 0.000 1.203 22 C CA -1.074 57.761 59.018 -0.305 0.000 1.911 22 C CB 0.154 27.812 27.740 -0.137 0.000 2.340 22 C HN 0.715 nan 8.230 nan 0.000 0.511 23 Y N -0.898 119.385 120.300 -0.028 0.000 2.477 23 Y HA 0.493 5.042 4.550 -0.001 0.000 0.347 23 Y C 0.569 176.473 175.900 0.007 0.000 0.981 23 Y CA -0.594 57.532 58.100 0.043 0.000 1.033 23 Y CB 1.129 39.614 38.460 0.043 0.000 1.245 23 Y HN 0.681 nan 8.280 nan 0.000 0.455 24 H N 1.545 120.743 119.070 0.214 0.000 2.527 24 H HA 0.246 4.801 4.556 -0.001 0.000 0.321 24 H C -0.143 175.358 175.328 0.289 0.000 1.087 24 H CA -0.480 55.685 56.048 0.196 0.000 1.337 24 H CB 1.546 31.403 29.762 0.159 0.000 1.440 24 H HN 0.724 nan 8.280 nan 0.000 0.490 25 T N 0.266 114.976 114.554 0.260 0.000 2.913 25 T HA 0.459 4.809 4.350 -0.001 0.000 0.297 25 T C 0.591 175.338 174.700 0.078 0.000 1.029 25 T CA -1.053 61.157 62.100 0.184 0.000 1.104 25 T CB 1.219 70.139 68.868 0.086 0.000 0.964 25 T HN 0.607 nan 8.240 nan 0.000 0.532 26 A N 2.145 124.830 122.820 -0.226 0.000 2.327 26 A HA 0.545 4.865 4.320 -0.001 0.000 0.283 26 A C 0.720 178.157 177.584 -0.246 0.000 1.127 26 A CA -0.689 50.960 52.037 -0.648 0.000 0.810 26 A CB 0.340 18.526 19.000 -1.356 0.000 1.066 26 A HN 0.902 nan 8.150 nan 0.000 0.492 27 S N 1.429 117.047 115.700 -0.136 0.000 2.457 27 S HA 0.340 4.810 4.470 -0.001 0.000 0.294 27 S C -0.378 174.228 174.600 0.009 0.000 1.201 27 S CA -0.205 58.051 58.200 0.093 0.000 1.112 27 S CB -0.660 62.703 63.200 0.272 0.000 1.018 27 S HN 0.603 nan 8.310 nan 0.000 0.511 28 V N 8.203 128.100 119.914 -0.028 0.000 2.350 28 V HA 0.426 4.546 4.120 -0.001 0.000 0.285 28 V C -0.083 175.933 176.094 -0.132 0.000 1.014 28 V CA -0.539 61.628 62.300 -0.220 0.000 0.831 28 V CB 0.864 32.582 31.823 -0.175 0.000 1.000 28 V HN 0.949 nan 8.190 nan 0.000 0.433 29 F N 1.299 121.221 119.950 -0.048 0.000 2.817 29 F HA 0.587 5.114 4.527 -0.001 0.000 0.333 29 F C 0.149 175.902 175.800 -0.078 0.000 1.085 29 F CA -0.707 57.243 58.000 -0.084 0.000 1.170 29 F CB 0.311 39.242 39.000 -0.115 0.000 1.066 29 F HN 0.503 nan 8.300 nan 0.000 0.564 30 D N -1.395 118.880 120.400 -0.209 0.000 2.692 30 D HA 0.295 4.934 4.640 -0.001 0.000 0.290 30 D C -2.777 173.424 176.300 -0.165 0.000 1.281 30 D CA -1.960 51.984 54.000 -0.093 0.000 0.804 30 D CB 0.948 41.791 40.800 0.072 0.000 1.331 30 D HN -0.300 nan 8.370 nan 0.000 0.432 31 P HA -0.103 nan 4.420 nan 0.000 0.215 31 P C 1.700 178.941 177.300 -0.097 0.000 1.153 31 P CA 1.535 64.585 63.100 -0.083 0.000 0.853 31 P CB 0.037 31.710 31.700 -0.045 0.000 0.788 32 M N -0.035 119.513 119.600 -0.085 0.000 2.065 32 M HA -0.140 4.340 4.480 -0.001 0.000 0.259 32 M C 2.275 178.487 176.300 -0.148 0.000 1.069 32 M CA 2.551 57.802 55.300 -0.080 0.000 1.110 32 M CB -2.128 30.453 32.600 -0.032 0.000 1.328 32 M HN 0.059 nan 8.290 nan 0.000 0.405 33 S N 0.581 116.103 115.700 -0.295 0.000 2.399 33 S HA -0.062 4.407 4.470 -0.001 0.000 0.231 33 S C 2.106 176.523 174.600 -0.304 0.000 1.022 33 S CA 1.270 59.214 58.200 -0.426 0.000 0.983 33 S CB -0.717 61.856 63.200 -1.045 0.000 0.803 33 S HN 0.446 nan 8.310 nan 0.000 0.480 34 A N 2.362 125.032 122.820 -0.251 0.000 1.930 34 A HA 0.013 4.333 4.320 -0.001 0.000 0.217 34 A C 2.422 179.949 177.584 -0.095 0.000 1.175 34 A CA 1.171 53.112 52.037 -0.161 0.000 0.627 34 A CB -0.555 18.371 19.000 -0.125 0.000 0.815 34 A HN 0.564 nan 8.150 nan 0.000 0.443 35 R N -0.598 119.854 120.500 -0.080 0.000 2.075 35 R HA -0.035 4.305 4.340 -0.001 0.000 0.232 35 R C 2.013 178.298 176.300 -0.024 0.000 1.126 35 R CA 1.500 57.576 56.100 -0.041 0.000 0.963 35 R CB -0.525 29.756 30.300 -0.033 0.000 0.858 35 R HN 0.560 nan 8.270 nan 0.000 0.435 36 I N 0.812 121.357 120.570 -0.042 0.000 2.127 36 I HA -0.321 3.848 4.170 -0.001 0.000 0.241 36 I C 2.674 178.808 176.117 0.027 0.000 1.075 36 I CA 1.531 62.824 61.300 -0.011 0.000 1.334 36 I CB -0.475 37.505 38.000 -0.033 0.000 1.040 36 I HN 0.199 nan 8.210 nan 0.000 0.405 37 A N 0.590 123.394 122.820 -0.026 0.000 1.908 37 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 37 A C 2.507 180.195 177.584 0.174 0.000 1.181 37 A CA 2.091 54.141 52.037 0.022 0.000 0.627 37 A CB -0.939 17.956 19.000 -0.175 0.000 0.818 37 A HN 0.471 nan 8.150 nan 0.000 0.445 38 A N -0.384 122.484 122.820 0.081 0.000 1.930 38 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 38 A C 1.833 179.467 177.584 0.083 0.000 1.175 38 A CA 2.075 54.163 52.037 0.084 0.000 0.627 38 A CB -0.581 18.441 19.000 0.037 0.000 0.815 38 A HN 0.558 nan 8.150 nan 0.000 0.443 39 D N -0.018 120.425 120.400 0.071 0.000 2.117 39 D HA -0.073 4.567 4.640 -0.001 0.000 0.198 39 D C 1.618 177.961 176.300 0.072 0.000 0.982 39 D CA 0.910 54.944 54.000 0.057 0.000 0.828 39 D CB -0.242 40.584 40.800 0.042 0.000 0.967 39 D HN 0.396 nan 8.370 nan 0.000 0.464 40 L N -0.728 120.569 121.223 0.123 0.000 2.633 40 L HA 0.150 4.489 4.340 -0.001 0.000 0.235 40 L C 1.724 178.618 176.870 0.039 0.000 1.163 40 L CA 0.636 55.545 54.840 0.116 0.000 0.859 40 L CB -0.429 41.778 42.059 0.248 0.000 0.973 40 L HN 0.346 nan 8.230 nan 0.000 0.451 41 G N -0.650 108.193 108.800 0.070 0.000 2.159 41 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.256 41 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.256 41 G C 0.222 175.126 174.900 0.007 0.000 0.977 41 G CA -0.446 44.664 45.100 0.018 0.000 0.652 41 G HN 0.197 nan 8.290 nan 0.000 0.531 42 F N 0.908 120.879 119.950 0.035 0.000 2.629 42 F HA 0.312 4.838 4.527 -0.001 0.000 0.377 42 F C 1.735 177.557 175.800 0.036 0.000 1.101 42 F CA 0.893 58.923 58.000 0.050 0.000 1.301 42 F CB 0.578 39.607 39.000 0.048 0.000 1.062 42 F HN 0.132 nan 8.300 nan 0.000 0.583 43 E N 1.136 121.466 120.200 0.217 0.000 2.112 43 E HA 0.011 4.361 4.350 -0.001 0.000 0.190 43 E C 0.033 176.683 176.600 0.083 0.000 0.979 43 E CA 0.977 57.413 56.400 0.060 0.000 0.814 43 E CB 0.146 29.772 29.700 -0.124 0.000 0.762 43 E HN 0.596 nan 8.360 nan 0.000 0.460 44 C N -2.637 116.769 119.300 0.176 0.000 3.288 44 C HA 0.911 5.371 4.460 -0.001 0.000 0.318 44 C C 0.348 175.417 174.990 0.131 0.000 1.356 44 C CA -0.697 58.423 59.018 0.170 0.000 1.359 44 C CB 1.215 29.125 27.740 0.283 0.000 1.688 44 C HN 0.244 nan 8.230 nan 0.000 0.467 45 G N -0.246 108.584 108.800 0.050 0.000 2.714 45 G HA2 0.815 4.774 3.960 -0.001 0.000 0.292 45 G HA3 0.815 4.774 3.960 -0.001 0.000 0.292 45 G C -1.858 173.042 174.900 -0.001 0.000 1.308 45 G CA -0.783 44.308 45.100 -0.014 0.000 0.964 45 G HN 1.298 nan 8.290 nan 0.000 0.484 46 I N 0.128 120.706 120.570 0.014 0.000 2.548 46 I HA 0.401 4.570 4.170 -0.001 0.000 0.287 46 I C -1.372 174.809 176.117 0.106 0.000 1.103 46 I CA -0.999 60.338 61.300 0.061 0.000 1.049 46 I CB 1.962 40.022 38.000 0.101 0.000 1.232 46 I HN 0.411 nan 8.210 nan 0.000 0.429 47 L N 8.649 129.920 121.223 0.081 0.000 2.295 47 L HA 0.634 4.973 4.340 -0.001 0.000 0.288 47 L C 0.263 177.250 176.870 0.194 0.000 1.079 47 L CA 0.252 55.151 54.840 0.098 0.000 0.830 47 L CB 0.492 42.542 42.059 -0.016 0.000 1.200 47 L HN 0.618 nan 8.230 nan 0.000 0.438 48 G N 3.039 111.901 108.800 0.104 0.000 2.395 48 G HA2 0.410 4.370 3.960 -0.001 0.000 0.283 48 G HA3 0.410 4.370 3.960 -0.001 0.000 0.283 48 G C 0.804 175.756 174.900 0.086 0.000 1.178 48 G CA -0.136 44.986 45.100 0.037 0.000 0.837 48 G HN 0.903 nan 8.290 nan 0.000 0.518 49 G N 0.613 109.467 108.800 0.089 0.000 2.432 49 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.219 49 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.219 49 G C 2.138 177.033 174.900 -0.007 0.000 1.135 49 G CA 1.725 46.852 45.100 0.044 0.000 0.767 49 G HN 0.915 nan 8.290 nan 0.000 0.550 50 S N 0.297 115.952 115.700 -0.075 0.000 2.368 50 S HA -0.097 4.372 4.470 -0.001 0.000 0.225 50 S C 2.266 176.735 174.600 -0.218 0.000 1.030 50 S CA 1.463 59.592 58.200 -0.117 0.000 0.999 50 S CB -0.496 62.666 63.200 -0.063 0.000 0.844 50 S HN 0.109 nan 8.310 nan 0.000 0.459 51 V N 2.608 122.300 119.914 -0.370 0.000 2.379 51 V HA -0.008 4.111 4.120 -0.001 0.000 0.245 51 V C 3.162 178.997 176.094 -0.432 0.000 1.044 51 V CA 1.382 63.327 62.300 -0.592 0.000 1.036 51 V CB -1.537 29.827 31.823 -0.765 0.000 0.664 51 V HN 0.652 nan 8.190 nan 0.000 0.453 52 A N -0.407 122.310 122.820 -0.172 0.000 1.917 52 A HA -0.277 4.042 4.320 -0.001 0.000 0.219 52 A C 2.563 180.125 177.584 -0.036 0.000 1.182 52 A CA 2.425 54.440 52.037 -0.038 0.000 0.633 52 A CB -0.823 18.295 19.000 0.198 0.000 0.819 52 A HN 0.481 nan 8.150 nan 0.000 0.448 53 S N -0.667 115.009 115.700 -0.040 0.000 2.383 53 S HA -0.069 4.400 4.470 -0.001 0.000 0.227 53 S C 1.907 176.459 174.600 -0.081 0.000 1.026 53 S CA 1.299 59.473 58.200 -0.044 0.000 0.981 53 S CB -0.507 62.654 63.200 -0.064 0.000 0.818 53 S HN 0.493 nan 8.310 nan 0.000 0.472 54 L N 0.884 122.023 121.223 -0.141 0.000 2.046 54 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 54 L C 2.921 179.763 176.870 -0.046 0.000 1.077 54 L CA 1.394 56.180 54.840 -0.091 0.000 0.747 54 L CB -0.527 41.464 42.059 -0.114 0.000 0.896 54 L HN 0.382 nan 8.230 nan 0.000 0.432 55 Q N -0.747 118.980 119.800 -0.122 0.000 2.096 55 Q HA -0.106 4.233 4.340 -0.001 0.000 0.197 55 Q C 2.353 178.358 176.000 0.007 0.000 0.964 55 Q CA 1.192 56.978 55.803 -0.028 0.000 0.838 55 Q CB 0.108 28.809 28.738 -0.062 0.000 0.906 55 Q HN 0.375 nan 8.270 nan 0.000 0.444 56 V N 0.329 120.241 119.914 -0.003 0.000 2.535 56 V HA -0.107 4.013 4.120 -0.001 0.000 0.246 56 V C 1.763 177.871 176.094 0.024 0.000 1.045 56 V CA 1.287 63.596 62.300 0.016 0.000 1.058 56 V CB 0.045 31.883 31.823 0.026 0.000 0.689 56 V HN 0.288 nan 8.190 nan 0.000 0.461 57 L N -0.866 120.371 121.223 0.022 0.000 2.993 57 L HA 0.494 4.834 4.340 -0.001 0.000 0.264 57 L C 1.214 178.104 176.870 0.033 0.000 1.154 57 L CA 0.513 55.376 54.840 0.039 0.000 0.972 57 L CB 0.173 42.267 42.059 0.058 0.000 1.373 57 L HN 0.252 nan 8.230 nan 0.000 0.564 58 A N 1.269 124.098 122.820 0.016 0.000 2.745 58 A HA -0.067 4.253 4.320 -0.001 0.000 0.296 58 A C 0.464 178.054 177.584 0.010 0.000 1.500 58 A CA 0.842 52.889 52.037 0.018 0.000 0.766 58 A CB -1.950 17.045 19.000 -0.009 0.000 1.030 58 A HN 0.480 nan 8.150 nan 0.000 0.489 59 A N -0.709 122.079 122.820 -0.053 0.000 2.380 59 A HA 0.921 5.240 4.320 -0.001 0.000 0.315 59 A C -2.389 174.968 177.584 -0.378 0.000 1.101 59 A CA -1.778 50.133 52.037 -0.210 0.000 0.771 59 A CB 0.972 19.855 19.000 -0.194 0.000 1.287 59 A HN 0.264 nan 8.150 nan 0.000 0.436 60 P HA 0.087 nan 4.420 nan 0.000 0.271 60 P C -0.574 176.254 177.300 -0.786 0.000 1.244 60 P CA 0.032 62.586 63.100 -0.910 0.000 0.793 60 P CB 0.393 31.057 31.700 -1.727 0.000 0.984 61 D N 0.337 120.388 120.400 -0.583 0.000 2.801 61 D HA 0.069 4.708 4.640 -0.001 0.000 0.232 61 D C -0.498 175.834 176.300 0.054 0.000 1.128 61 D CA 0.188 54.061 54.000 -0.211 0.000 1.003 61 D CB -1.189 39.555 40.800 -0.093 0.000 1.110 61 D HN 0.070 nan 8.370 nan 0.000 0.477 62 F N 0.705 120.594 119.950 -0.102 0.000 2.668 62 F HA 0.380 4.907 4.527 -0.001 0.000 0.301 62 F C 1.426 177.189 175.800 -0.062 0.000 1.106 62 F CA -1.045 56.904 58.000 -0.085 0.000 1.289 62 F CB -0.748 38.195 39.000 -0.094 0.000 1.006 62 F HN 0.244 nan 8.300 nan 0.000 0.535 63 A N 0.280 123.162 122.820 0.102 0.000 2.610 63 A HA -0.218 4.102 4.320 -0.001 0.000 0.299 63 A C 0.964 178.623 177.584 0.125 0.000 1.487 63 A CA 0.530 52.600 52.037 0.055 0.000 0.743 63 A CB -2.012 16.958 19.000 -0.049 0.000 1.070 63 A HN 0.224 nan 8.150 nan 0.000 0.439 64 L N -0.352 120.953 121.223 0.136 0.000 2.408 64 L HA 0.268 4.607 4.340 -0.001 0.000 0.215 64 L C 1.614 178.576 176.870 0.153 0.000 1.081 64 L CA 1.522 56.453 54.840 0.152 0.000 0.840 64 L CB -0.635 41.512 42.059 0.147 0.000 1.002 64 L HN 0.811 nan 8.230 nan 0.000 0.468 65 I N -1.185 119.481 120.570 0.161 0.000 2.836 65 I HA 0.253 4.423 4.170 -0.001 0.000 0.285 65 I C 0.707 176.964 176.117 0.233 0.000 1.174 65 I CA -0.358 61.048 61.300 0.177 0.000 1.405 65 I CB 0.333 38.451 38.000 0.196 0.000 1.385 65 I HN 0.164 nan 8.210 nan 0.000 0.594 66 T N 2.588 117.224 114.554 0.137 0.000 2.927 66 T HA 0.269 4.618 4.350 -0.001 0.000 0.281 66 T C 0.834 175.443 174.700 -0.151 0.000 0.998 66 T CA -0.807 61.339 62.100 0.076 0.000 1.019 66 T CB 1.751 70.637 68.868 0.030 0.000 1.061 66 T HN 0.716 nan 8.240 nan 0.000 0.518 67 L N 1.852 122.811 121.223 -0.440 0.000 2.021 67 L HA -0.116 4.223 4.340 -0.001 0.000 0.215 67 L C 2.566 179.251 176.870 -0.309 0.000 1.074 67 L CA 2.180 56.550 54.840 -0.783 0.000 0.760 67 L CB -1.508 40.207 42.059 -0.574 0.000 0.889 67 L HN 0.859 nan 8.230 nan 0.000 0.433 68 S N -0.597 115.007 115.700 -0.160 0.000 2.383 68 S HA -0.219 4.250 4.470 -0.001 0.000 0.229 68 S C 1.782 176.342 174.600 -0.067 0.000 1.030 68 S CA 1.646 59.791 58.200 -0.091 0.000 1.002 68 S CB -0.380 62.786 63.200 -0.057 0.000 0.829 68 S HN 0.604 nan 8.310 nan 0.000 0.467 69 E N 0.020 120.196 120.200 -0.041 0.000 2.046 69 E HA -0.042 4.307 4.350 -0.001 0.000 0.190 69 E C 1.772 178.374 176.600 0.004 0.000 0.982 69 E CA 0.742 57.137 56.400 -0.007 0.000 0.800 69 E CB -0.200 29.519 29.700 0.032 0.000 0.756 69 E HN 0.490 nan 8.360 nan 0.000 0.449 70 F N 1.182 121.058 119.950 -0.124 0.000 2.126 70 F HA -0.223 4.303 4.527 -0.001 0.000 0.299 70 F C 2.039 177.776 175.800 -0.104 0.000 1.096 70 F CA 1.053 58.993 58.000 -0.099 0.000 1.255 70 F CB -0.155 38.781 39.000 -0.107 0.000 0.997 70 F HN -0.188 nan 8.300 nan 0.000 0.479 71 V N 0.168 119.999 119.914 -0.139 0.000 2.427 71 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 71 V C 2.324 178.305 176.094 -0.189 0.000 1.051 71 V CA 1.998 64.189 62.300 -0.182 0.000 1.048 71 V CB -0.635 31.127 31.823 -0.101 0.000 0.666 71 V HN 0.330 nan 8.190 nan 0.000 0.456 72 E N 0.223 120.340 120.200 -0.138 0.000 2.085 72 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 72 E C 2.227 178.740 176.600 -0.145 0.000 0.994 72 E CA 1.575 57.908 56.400 -0.111 0.000 0.801 72 E CB -0.264 29.393 29.700 -0.071 0.000 0.743 72 E HN 0.536 nan 8.360 nan 0.000 0.453 73 Q N 0.066 119.746 119.800 -0.200 0.000 2.061 73 Q HA -0.146 4.194 4.340 -0.001 0.000 0.204 73 Q C 2.277 178.122 176.000 -0.258 0.000 0.984 73 Q CA 1.745 57.417 55.803 -0.219 0.000 0.846 73 Q CB -0.853 27.732 28.738 -0.254 0.000 0.902 73 Q HN 0.432 nan 8.270 nan 0.000 0.421 74 A N 0.599 123.185 122.820 -0.391 0.000 1.908 74 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 74 A C 2.393 179.851 177.584 -0.210 0.000 1.181 74 A CA 2.119 53.956 52.037 -0.335 0.000 0.627 74 A CB -0.919 17.833 19.000 -0.414 0.000 0.818 74 A HN 0.414 nan 8.150 nan 0.000 0.445 75 T N -0.310 114.139 114.554 -0.175 0.000 2.708 75 T HA -0.149 4.201 4.350 -0.001 0.000 0.266 75 T C 2.051 176.704 174.700 -0.077 0.000 1.037 75 T CA 1.628 63.662 62.100 -0.110 0.000 1.146 75 T CB -0.255 68.561 68.868 -0.087 0.000 0.865 75 T HN 0.542 nan 8.240 nan 0.000 0.435 76 R N 0.377 120.828 120.500 -0.082 0.000 2.091 76 R HA -0.008 4.332 4.340 -0.001 0.000 0.238 76 R C 2.420 178.684 176.300 -0.060 0.000 1.136 76 R CA 1.302 57.367 56.100 -0.058 0.000 0.959 76 R CB -0.549 29.718 30.300 -0.053 0.000 0.856 76 R HN 0.400 nan 8.270 nan 0.000 0.437 77 I N -0.085 120.433 120.570 -0.088 0.000 2.179 77 I HA -0.175 3.994 4.170 -0.001 0.000 0.242 77 I C 2.524 178.608 176.117 -0.055 0.000 1.088 77 I CA 1.491 62.738 61.300 -0.089 0.000 1.357 77 I CB -0.609 37.317 38.000 -0.123 0.000 1.051 77 I HN 0.321 nan 8.210 nan 0.000 0.409 78 G N 0.638 109.404 108.800 -0.055 0.000 2.479 78 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.220 78 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.220 78 G C 1.748 176.729 174.900 0.134 0.000 1.115 78 G CA 0.327 45.441 45.100 0.024 0.000 0.757 78 G HN 0.334 nan 8.290 nan 0.000 0.560 79 R N -0.320 120.211 120.500 0.051 0.000 2.189 79 R HA 0.019 4.359 4.340 -0.001 0.000 0.223 79 R C 2.253 178.562 176.300 0.014 0.000 1.092 79 R CA 1.418 57.539 56.100 0.036 0.000 0.989 79 R CB -0.084 30.221 30.300 0.008 0.000 0.876 79 R HN 0.534 nan 8.270 nan 0.000 0.457 80 V N -4.058 115.860 119.914 0.006 0.000 3.562 80 V HA 0.420 4.540 4.120 -0.001 0.000 0.270 80 V C 0.687 176.777 176.094 -0.007 0.000 1.418 80 V CA -0.129 62.166 62.300 -0.009 0.000 1.033 80 V CB 0.323 32.133 31.823 -0.023 0.000 0.820 80 V HN 0.036 nan 8.190 nan 0.000 0.441 81 A N 1.242 124.062 122.820 0.000 0.000 2.522 81 A HA 0.441 4.760 4.320 -0.001 0.000 0.256 81 A C 1.111 178.702 177.584 0.011 0.000 1.086 81 A CA 0.164 52.198 52.037 -0.006 0.000 0.763 81 A CB -0.101 18.890 19.000 -0.014 0.000 1.024 81 A HN 0.551 nan 8.150 nan 0.000 0.502 82 R N 1.113 121.616 120.500 0.005 0.000 2.397 82 R HA 0.224 4.564 4.340 -0.001 0.000 0.241 82 R C 0.121 176.433 176.300 0.020 0.000 0.914 82 R CA 0.120 56.227 56.100 0.013 0.000 1.071 82 R CB 0.053 30.360 30.300 0.010 0.000 1.116 82 R HN 0.820 nan 8.270 nan 0.000 0.524 83 L N -1.564 119.671 121.223 0.020 0.000 2.341 83 L HA 0.748 5.088 4.340 -0.001 0.000 0.267 83 L C -2.695 174.186 176.870 0.019 0.000 1.009 83 L CA -2.682 52.177 54.840 0.032 0.000 0.819 83 L CB 1.622 43.713 42.059 0.053 0.000 1.323 83 L HN -0.257 nan 8.230 nan 0.000 0.425 84 P HA 0.056 nan 4.420 nan 0.000 0.264 84 P C -0.748 176.510 177.300 -0.070 0.000 1.193 84 P CA 0.034 63.129 63.100 -0.009 0.000 0.763 84 P CB 1.292 33.049 31.700 0.096 0.000 0.810 85 V N 5.492 125.317 119.914 -0.150 0.000 2.495 85 V HA 0.339 4.459 4.120 -0.001 0.000 0.298 85 V C 0.634 176.584 176.094 -0.240 0.000 1.031 85 V CA -0.752 61.458 62.300 -0.150 0.000 0.871 85 V CB 1.657 33.412 31.823 -0.113 0.000 0.988 85 V HN 0.371 nan 8.190 nan 0.000 0.432 86 I N 3.881 124.328 120.570 -0.205 0.000 2.342 86 I HA 0.575 4.745 4.170 -0.001 0.000 0.291 86 I C 0.622 176.711 176.117 -0.047 0.000 1.010 86 I CA -0.112 61.072 61.300 -0.194 0.000 1.308 86 I CB 1.427 39.355 38.000 -0.120 0.000 1.400 86 I HN 0.690 nan 8.210 nan 0.000 0.488 87 A N 4.581 127.398 122.820 -0.005 0.000 2.260 87 A HA 0.280 4.600 4.320 -0.001 0.000 0.308 87 A C -0.377 177.313 177.584 0.178 0.000 1.254 87 A CA -0.537 51.600 52.037 0.167 0.000 0.874 87 A CB 0.388 19.532 19.000 0.240 0.000 1.153 87 A HN 0.719 nan 8.150 nan 0.000 0.527 88 D N 3.009 123.536 120.400 0.212 0.000 2.348 88 D HA 0.340 4.979 4.640 -0.001 0.000 0.259 88 D C 0.696 176.928 176.300 -0.114 0.000 1.296 88 D CA 0.594 54.638 54.000 0.074 0.000 0.931 88 D CB 0.669 41.515 40.800 0.077 0.000 1.067 88 D HN 0.449 nan 8.370 nan 0.000 0.503 89 A N 4.072 126.825 122.820 -0.113 0.000 2.577 89 A HA 0.254 4.574 4.320 -0.001 0.000 0.280 89 A C 0.770 178.220 177.584 -0.223 0.000 1.331 89 A CA -0.283 51.639 52.037 -0.191 0.000 0.935 89 A CB -0.269 18.739 19.000 0.012 0.000 1.082 89 A HN 0.644 nan 8.150 nan 0.000 0.525 90 D N 0.013 120.269 120.400 -0.240 0.000 3.417 90 D HA -0.280 4.360 4.640 -0.001 0.000 0.163 90 D C 0.967 177.221 176.300 -0.076 0.000 1.070 90 D CA 2.246 56.138 54.000 -0.179 0.000 1.047 90 D CB -0.589 40.032 40.800 -0.298 0.000 0.514 90 D HN 0.754 nan 8.370 nan 0.000 0.532 91 H N 0.679 119.573 119.070 -0.294 0.000 2.533 91 H HA 0.416 4.972 4.556 -0.001 0.000 0.271 91 H C 1.453 176.691 175.328 -0.149 0.000 1.000 91 H CA 1.280 57.214 56.048 -0.190 0.000 1.149 91 H CB -0.163 29.502 29.762 -0.163 0.000 1.375 91 H HN 0.869 nan 8.280 nan 0.000 0.582 92 G N 0.613 109.156 108.800 -0.429 0.000 2.136 92 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.242 92 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.242 92 G C -0.081 174.654 174.900 -0.276 0.000 0.989 92 G CA -0.074 44.883 45.100 -0.240 0.000 0.682 92 G HN 0.494 nan 8.290 nan 0.000 0.522 93 Y N -2.245 117.514 120.300 -0.902 0.000 4.032 93 Y HA -0.037 4.513 4.550 -0.001 0.000 0.230 93 Y C 1.735 177.452 175.900 -0.305 0.000 1.202 93 Y CA 2.062 59.830 58.100 -0.553 0.000 1.878 93 Y CB -1.397 36.934 38.460 -0.215 0.000 1.586 93 Y HN 1.954 nan 8.280 nan 0.000 0.673 94 G N -0.825 107.795 108.800 -0.300 0.000 2.366 94 G HA2 0.212 4.172 3.960 -0.001 0.000 0.190 94 G HA3 0.212 4.172 3.960 -0.001 0.000 0.190 94 G C -0.600 174.295 174.900 -0.009 0.000 1.299 94 G CA -0.404 44.686 45.100 -0.017 0.000 1.056 94 G HN 0.529 nan 8.290 nan 0.000 0.468 95 N N 0.195 118.900 118.700 0.009 0.000 2.514 95 N HA 0.639 5.378 4.740 -0.001 0.000 0.299 95 N C 1.629 177.133 175.510 -0.009 0.000 1.292 95 N CA 0.756 53.813 53.050 0.012 0.000 0.963 95 N CB 0.286 38.784 38.487 0.019 0.000 1.124 95 N HN 1.305 nan 8.380 nan 0.000 0.580 96 A N -0.694 122.123 122.820 -0.005 0.000 2.019 96 A HA -0.025 4.294 4.320 -0.001 0.000 0.219 96 A C 2.107 179.683 177.584 -0.013 0.000 1.164 96 A CA 0.957 52.986 52.037 -0.013 0.000 0.644 96 A CB -1.029 17.967 19.000 -0.007 0.000 0.805 96 A HN 0.593 nan 8.150 nan 0.000 0.449 97 L N -0.919 120.300 121.223 -0.006 0.000 2.072 97 L HA -0.175 4.165 4.340 -0.001 0.000 0.205 97 L C 2.171 179.037 176.870 -0.008 0.000 1.079 97 L CA 1.630 56.467 54.840 -0.005 0.000 0.752 97 L CB -0.769 41.290 42.059 -0.000 0.000 0.906 97 L HN 0.453 nan 8.230 nan 0.000 0.436 98 N N -0.360 118.335 118.700 -0.009 0.000 2.166 98 N HA -0.155 4.584 4.740 -0.001 0.000 0.186 98 N C 1.817 177.316 175.510 -0.018 0.000 1.019 98 N CA 0.926 53.970 53.050 -0.010 0.000 0.856 98 N CB -0.192 38.290 38.487 -0.007 0.000 0.993 98 N HN 0.014 nan 8.380 nan 0.000 0.426 99 V N 1.301 121.195 119.914 -0.033 0.000 2.343 99 V HA -0.257 3.863 4.120 -0.001 0.000 0.247 99 V C 2.153 178.236 176.094 -0.020 0.000 1.051 99 V CA 1.537 63.816 62.300 -0.036 0.000 1.036 99 V CB -0.493 31.301 31.823 -0.048 0.000 0.654 99 V HN 0.373 nan 8.190 nan 0.000 0.451 100 M N -0.922 118.669 119.600 -0.016 0.000 2.082 100 M HA -0.251 4.229 4.480 -0.001 0.000 0.258 100 M C 2.452 178.746 176.300 -0.010 0.000 1.069 100 M CA 1.990 57.283 55.300 -0.011 0.000 1.102 100 M CB -0.587 32.008 32.600 -0.009 0.000 1.336 100 M HN 0.217 nan 8.290 nan 0.000 0.404 101 R N -0.508 119.985 120.500 -0.011 0.000 2.075 101 R HA -0.076 4.264 4.340 -0.001 0.000 0.232 101 R C 2.250 178.540 176.300 -0.017 0.000 1.126 101 R CA 1.807 57.898 56.100 -0.015 0.000 0.963 101 R CB -0.724 29.566 30.300 -0.018 0.000 0.858 101 R HN 0.400 nan 8.270 nan 0.000 0.435 102 T N 1.071 115.620 114.554 -0.008 0.000 2.624 102 T HA -0.156 4.194 4.350 -0.001 0.000 0.268 102 T C 2.001 176.708 174.700 0.011 0.000 1.041 102 T CA 1.687 63.793 62.100 0.010 0.000 1.159 102 T CB -0.305 68.597 68.868 0.056 0.000 0.863 102 T HN 0.005 nan 8.240 nan 0.000 0.434 103 V N 0.921 120.836 119.914 0.003 0.000 2.295 103 V HA -0.155 3.965 4.120 -0.001 0.000 0.246 103 V C 2.666 178.755 176.094 -0.008 0.000 1.049 103 V CA 1.350 63.650 62.300 -0.001 0.000 1.024 103 V CB -0.716 31.104 31.823 -0.005 0.000 0.648 103 V HN 0.313 nan 8.190 nan 0.000 0.447 104 V N -0.192 119.716 119.914 -0.010 0.000 2.287 104 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 104 V C 2.647 178.729 176.094 -0.022 0.000 1.053 104 V CA 1.986 64.278 62.300 -0.014 0.000 1.027 104 V CB -0.630 31.185 31.823 -0.013 0.000 0.646 104 V HN 0.548 nan 8.190 nan 0.000 0.447 105 E N 0.016 120.200 120.200 -0.025 0.000 2.051 105 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 105 E C 2.174 178.747 176.600 -0.044 0.000 0.991 105 E CA 1.305 57.683 56.400 -0.037 0.000 0.799 105 E CB -0.410 29.263 29.700 -0.045 0.000 0.748 105 E HN 0.522 nan 8.360 nan 0.000 0.449 106 L N 0.583 121.790 121.223 -0.026 0.000 2.109 106 L HA -0.093 4.247 4.340 -0.001 0.000 0.207 106 L C 2.615 179.440 176.870 -0.076 0.000 1.086 106 L CA 0.949 55.767 54.840 -0.037 0.000 0.760 106 L CB -0.289 41.789 42.059 0.031 0.000 0.910 106 L HN 0.139 nan 8.230 nan 0.000 0.437 107 E N 0.553 120.720 120.200 -0.055 0.000 2.077 107 E HA -0.265 4.085 4.350 -0.001 0.000 0.193 107 E C 2.364 178.915 176.600 -0.080 0.000 0.989 107 E CA 1.044 57.406 56.400 -0.063 0.000 0.800 107 E CB 0.094 29.779 29.700 -0.025 0.000 0.746 107 E HN 0.280 nan 8.360 nan 0.000 0.452 108 R N -0.151 120.315 120.500 -0.057 0.000 2.092 108 R HA -0.088 4.251 4.340 -0.001 0.000 0.231 108 R C 2.244 178.491 176.300 -0.088 0.000 1.119 108 R CA 1.091 57.165 56.100 -0.042 0.000 0.970 108 R CB -0.231 30.055 30.300 -0.023 0.000 0.864 108 R HN 0.193 nan 8.270 nan 0.000 0.440 109 A N -0.441 122.302 122.820 -0.128 0.000 2.076 109 A HA -0.020 4.299 4.320 -0.001 0.000 0.220 109 A C 1.447 178.823 177.584 -0.346 0.000 1.160 109 A CA 1.593 53.529 52.037 -0.167 0.000 0.653 109 A CB -0.352 18.552 19.000 -0.159 0.000 0.801 109 A HN 0.590 nan 8.150 nan 0.000 0.455 110 G N -2.485 105.994 108.800 -0.535 0.000 2.148 110 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.157 110 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.157 110 G C -0.027 174.515 174.900 -0.595 0.000 1.012 110 G CA -0.041 44.319 45.100 -1.233 0.000 0.677 110 G HN 0.357 nan 8.290 nan 0.000 0.506 111 I N 1.317 121.691 120.570 -0.327 0.000 2.779 111 I HA 0.572 4.742 4.170 -0.001 0.000 0.285 111 I C 1.637 177.641 176.117 -0.190 0.000 1.134 111 I CA 0.859 62.028 61.300 -0.218 0.000 1.398 111 I CB 1.498 39.403 38.000 -0.158 0.000 1.404 111 I HN 0.338 nan 8.210 nan 0.000 0.587 112 A N 5.143 127.830 122.820 -0.221 0.000 2.095 112 A HA 0.735 5.055 4.320 -0.001 0.000 0.212 112 A C 0.644 178.035 177.584 -0.321 0.000 1.162 112 A CA 0.970 52.857 52.037 -0.250 0.000 0.753 112 A CB -0.182 18.637 19.000 -0.300 0.000 0.840 112 A HN 0.875 nan 8.150 nan 0.000 0.468 113 A N -0.929 121.680 122.820 -0.352 0.000 2.605 113 A HA 0.607 4.926 4.320 -0.001 0.000 0.294 113 A C -1.455 176.024 177.584 -0.175 0.000 1.062 113 A CA -0.384 51.468 52.037 -0.307 0.000 0.682 113 A CB 0.496 19.105 19.000 -0.651 0.000 1.278 113 A HN 1.219 nan 8.150 nan 0.000 0.410 114 L N -1.247 119.928 121.223 -0.079 0.000 2.466 114 L HA 0.962 5.301 4.340 -0.001 0.000 0.258 114 L C -0.180 176.685 176.870 -0.008 0.000 0.973 114 L CA -0.428 54.399 54.840 -0.022 0.000 0.826 114 L CB 1.860 43.922 42.059 0.005 0.000 1.372 114 L HN 0.930 nan 8.230 nan 0.000 0.409 115 T N -0.048 114.507 114.554 0.002 0.000 2.859 115 T HA 0.825 5.175 4.350 -0.001 0.000 0.281 115 T C -0.307 174.375 174.700 -0.030 0.000 1.005 115 T CA -0.572 61.523 62.100 -0.008 0.000 1.025 115 T CB 1.350 70.220 68.868 0.003 0.000 0.977 115 T HN 0.538 nan 8.240 nan 0.000 0.458 116 I N 2.999 123.537 120.570 -0.053 0.000 2.465 116 I HA 0.441 4.611 4.170 -0.001 0.000 0.291 116 I C 0.249 176.315 176.117 -0.084 0.000 1.014 116 I CA -0.739 60.516 61.300 -0.076 0.000 1.093 116 I CB 1.665 39.606 38.000 -0.098 0.000 1.267 116 I HN 0.973 nan 8.210 nan 0.000 0.431 117 E N 4.305 124.473 120.200 -0.054 0.000 2.281 117 E HA 0.452 4.801 4.350 -0.001 0.000 0.262 117 E C -0.945 175.646 176.600 -0.015 0.000 0.933 117 E CA -0.609 55.775 56.400 -0.027 0.000 0.809 117 E CB 2.088 31.786 29.700 -0.004 0.000 1.242 117 E HN 0.522 nan 8.360 nan 0.000 0.418 118 D N 0.551 120.963 120.400 0.020 0.000 2.463 118 D HA 0.073 4.713 4.640 -0.001 0.000 0.224 118 D C -0.330 175.995 176.300 0.042 0.000 1.174 118 D CA -0.347 53.681 54.000 0.048 0.000 0.829 118 D CB -0.045 40.838 40.800 0.139 0.000 0.993 118 D HN 0.240 nan 8.370 nan 0.000 0.497 119 T N 1.030 115.592 114.554 0.014 0.000 2.901 119 T HA 0.120 4.469 4.350 -0.001 0.000 0.301 119 T C 0.414 175.082 174.700 -0.052 0.000 1.012 119 T CA -0.505 61.584 62.100 -0.019 0.000 1.135 119 T CB 1.140 69.983 68.868 -0.043 0.000 0.936 119 T HN 0.188 nan 8.240 nan 0.000 0.539 120 L N 4.726 125.916 121.223 -0.055 0.000 2.407 120 L HA 0.389 4.729 4.340 -0.001 0.000 0.282 120 L C -0.806 175.968 176.870 -0.159 0.000 1.110 120 L CA -0.041 54.754 54.840 -0.075 0.000 0.863 120 L CB -0.159 41.877 42.059 -0.038 0.000 1.207 120 L HN 0.489 nan 8.230 nan 0.000 0.454 121 L N 6.463 127.505 121.223 -0.302 0.000 2.388 121 L HA 0.631 4.971 4.340 -0.001 0.000 0.264 121 L C -2.018 174.603 176.870 -0.416 0.000 0.998 121 L CA -1.887 52.654 54.840 -0.499 0.000 0.817 121 L CB 2.252 43.701 42.059 -1.017 0.000 1.338 121 L HN 0.467 nan 8.230 nan 0.000 0.414 122 P HA 0.161 nan 4.420 nan 0.000 0.277 122 P C -0.698 176.531 177.300 -0.118 0.000 1.276 122 P CA -0.525 62.477 63.100 -0.164 0.000 0.788 122 P CB 0.443 32.114 31.700 -0.048 0.000 1.114 123 A N 0.630 123.384 122.820 -0.109 0.000 2.584 123 A HA -0.052 4.268 4.320 -0.001 0.000 0.239 123 A C 0.506 178.067 177.584 -0.038 0.000 1.043 123 A CA 0.342 52.319 52.037 -0.100 0.000 0.756 123 A CB -0.862 18.042 19.000 -0.160 0.000 0.963 123 A HN 0.490 nan 8.150 nan 0.000 0.511 124 Q N 0.411 120.197 119.800 -0.024 0.000 2.354 124 Q HA 0.315 4.655 4.340 -0.001 0.000 0.244 124 Q C -0.326 175.716 176.000 0.072 0.000 0.969 124 Q CA -0.397 55.427 55.803 0.035 0.000 0.885 124 Q CB 0.877 29.631 28.738 0.026 0.000 1.241 124 Q HN 0.683 nan 8.270 nan 0.000 0.461 125 F N 1.032 120.973 119.950 -0.016 0.000 2.602 125 F HA 0.108 4.635 4.527 -0.001 0.000 0.385 125 F C 1.365 177.159 175.800 -0.010 0.000 1.063 125 F CA 1.877 59.873 58.000 -0.006 0.000 1.233 125 F CB 0.037 39.039 39.000 0.003 0.000 1.067 125 F HN 0.814 nan 8.300 nan 0.000 0.564 126 G N 5.180 113.557 108.800 -0.705 0.000 2.328 126 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.256 126 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.256 126 G C 0.619 175.373 174.900 -0.243 0.000 1.014 126 G CA 0.230 45.000 45.100 -0.550 0.000 0.620 126 G HN 0.683 nan 8.290 nan 0.000 0.530 127 R N 0.919 121.329 120.500 -0.151 0.000 2.308 127 R HA 0.514 4.854 4.340 -0.001 0.000 0.325 127 R C 1.373 177.613 176.300 -0.101 0.000 1.161 127 R CA 0.522 56.566 56.100 -0.094 0.000 1.022 127 R CB 0.608 30.876 30.300 -0.053 0.000 1.091 127 R HN 0.403 nan 8.270 nan 0.000 0.497 128 K N 1.215 121.554 120.400 -0.100 0.000 2.525 128 K HA -0.012 4.308 4.320 -0.001 0.000 0.192 128 K C 0.830 177.387 176.600 -0.072 0.000 1.029 128 K CA 0.661 56.892 56.287 -0.094 0.000 1.029 128 K CB 0.001 32.449 32.500 -0.086 0.000 0.814 128 K HN 0.662 nan 8.250 nan 0.000 0.503 129 S N 0.109 115.773 115.700 -0.060 0.000 2.545 129 S HA 0.299 4.768 4.470 -0.001 0.000 0.275 129 S C 0.268 174.840 174.600 -0.047 0.000 1.299 129 S CA -0.168 58.005 58.200 -0.044 0.000 1.048 129 S CB 1.282 64.462 63.200 -0.032 0.000 0.938 129 S HN 0.325 nan 8.310 nan 0.000 0.496 130 T N 2.639 117.170 114.554 -0.038 0.000 2.752 130 T HA 0.230 4.580 4.350 -0.001 0.000 0.295 130 T C -0.770 173.917 174.700 -0.021 0.000 0.923 130 T CA -0.367 61.712 62.100 -0.035 0.000 1.112 130 T CB -0.417 68.437 68.868 -0.024 0.000 0.884 130 T HN 0.664 nan 8.240 nan 0.000 0.525 131 D N 3.565 123.951 120.400 -0.024 0.000 2.374 131 D HA 0.457 5.096 4.640 -0.001 0.000 0.239 131 D C -0.523 175.774 176.300 -0.005 0.000 0.991 131 D CA -0.547 53.447 54.000 -0.011 0.000 0.960 131 D CB 1.680 42.474 40.800 -0.010 0.000 1.284 131 D HN 0.321 nan 8.370 nan 0.000 0.512 132 L N 0.907 122.136 121.223 0.010 0.000 2.344 132 L HA 0.442 4.782 4.340 -0.001 0.000 0.272 132 L C 0.404 177.290 176.870 0.027 0.000 1.035 132 L CA -0.821 54.033 54.840 0.024 0.000 0.807 132 L CB 1.109 43.191 42.059 0.039 0.000 1.237 132 L HN 0.341 nan 8.230 nan 0.000 0.442 133 I N -0.415 120.178 120.570 0.038 0.000 2.882 133 I HA 0.298 4.468 4.170 -0.001 0.000 0.286 133 I C 0.657 176.808 176.117 0.057 0.000 1.139 133 I CA -0.906 60.420 61.300 0.043 0.000 1.379 133 I CB 0.862 38.890 38.000 0.047 0.000 1.410 133 I HN 0.752 nan 8.210 nan 0.000 0.594 134 C N 4.311 123.640 119.300 0.049 0.000 2.665 134 C HA 0.086 4.546 4.460 -0.001 0.000 0.416 134 C C 2.048 177.085 174.990 0.078 0.000 1.305 134 C CA -0.087 58.961 59.018 0.049 0.000 1.903 134 C CB 0.730 28.491 27.740 0.037 0.000 2.704 134 C HN 0.890 nan 8.230 nan 0.000 0.629 135 V N 2.599 122.555 119.914 0.069 0.000 2.453 135 V HA -0.176 3.944 4.120 -0.001 0.000 0.252 135 V C 2.407 178.576 176.094 0.126 0.000 1.068 135 V CA 2.783 65.141 62.300 0.095 0.000 1.070 135 V CB -0.714 31.108 31.823 -0.000 0.000 0.664 135 V HN 1.028 nan 8.190 nan 0.000 0.461 136 E N 0.214 120.460 120.200 0.077 0.000 2.051 136 E HA -0.234 4.116 4.350 -0.001 0.000 0.192 136 E C 2.196 178.840 176.600 0.074 0.000 0.991 136 E CA 1.757 58.198 56.400 0.068 0.000 0.799 136 E CB -0.377 29.349 29.700 0.043 0.000 0.748 136 E HN 0.801 nan 8.360 nan 0.000 0.449 137 E N -0.056 120.183 120.200 0.065 0.000 2.085 137 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 137 E C 2.127 178.761 176.600 0.058 0.000 0.994 137 E CA 1.290 57.722 56.400 0.054 0.000 0.801 137 E CB -0.322 29.405 29.700 0.045 0.000 0.743 137 E HN 0.323 nan 8.360 nan 0.000 0.453 138 G N 0.375 109.240 108.800 0.108 0.000 2.421 138 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.216 138 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.216 138 G C 1.662 176.574 174.900 0.020 0.000 1.171 138 G CA 0.934 46.086 45.100 0.087 0.000 0.775 138 G HN 0.240 nan 8.290 nan 0.000 0.543 139 V N 1.547 121.586 119.914 0.208 0.000 2.332 139 V HA -0.114 4.006 4.120 -0.001 0.000 0.248 139 V C 3.088 179.209 176.094 0.045 0.000 1.055 139 V CA 2.087 64.483 62.300 0.161 0.000 1.038 139 V CB -0.972 30.956 31.823 0.175 0.000 0.651 139 V HN 0.455 nan 8.190 nan 0.000 0.450 140 G N -0.847 107.974 108.800 0.035 0.000 2.421 140 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.217 140 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.217 140 G C 1.665 176.558 174.900 -0.011 0.000 1.143 140 G CA 0.434 45.543 45.100 0.015 0.000 0.784 140 G HN 0.438 nan 8.290 nan 0.000 0.541 141 K N -0.067 120.313 120.400 -0.033 0.000 2.057 141 K HA 0.006 4.325 4.320 -0.001 0.000 0.206 141 K C 2.396 178.946 176.600 -0.084 0.000 1.050 141 K CA 0.669 56.920 56.287 -0.059 0.000 0.935 141 K CB -0.157 32.300 32.500 -0.073 0.000 0.715 141 K HN 0.204 nan 8.250 nan 0.000 0.439 142 I N 1.222 121.717 120.570 -0.125 0.000 2.202 142 I HA -0.225 3.945 4.170 -0.001 0.000 0.242 142 I C 2.222 178.309 176.117 -0.050 0.000 1.091 142 I CA 1.379 62.606 61.300 -0.122 0.000 1.368 142 I CB -0.995 36.890 38.000 -0.191 0.000 1.058 142 I HN 0.169 nan 8.210 nan 0.000 0.410 143 R N 0.865 121.351 120.500 -0.024 0.000 2.091 143 R HA -0.128 4.212 4.340 -0.001 0.000 0.238 143 R C 2.376 178.672 176.300 -0.007 0.000 1.136 143 R CA 1.572 57.670 56.100 -0.003 0.000 0.959 143 R CB -0.461 29.846 30.300 0.012 0.000 0.856 143 R HN 0.367 nan 8.270 nan 0.000 0.437 144 A N 1.342 124.154 122.820 -0.014 0.000 1.902 144 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 144 A C 2.387 179.961 177.584 -0.015 0.000 1.181 144 A CA 1.705 53.734 52.037 -0.013 0.000 0.623 144 A CB -0.589 18.402 19.000 -0.016 0.000 0.818 144 A HN 0.405 nan 8.150 nan 0.000 0.443 145 A N -0.293 122.512 122.820 -0.025 0.000 1.898 145 A HA -0.006 4.313 4.320 -0.001 0.000 0.216 145 A C 2.148 179.725 177.584 -0.011 0.000 1.181 145 A CA 1.464 53.488 52.037 -0.022 0.000 0.620 145 A CB -0.599 18.379 19.000 -0.037 0.000 0.819 145 A HN 0.463 nan 8.150 nan 0.000 0.442 146 L N -0.860 120.358 121.223 -0.008 0.000 2.083 146 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 146 L C 2.589 179.464 176.870 0.007 0.000 1.083 146 L CA 1.566 56.408 54.840 0.003 0.000 0.752 146 L CB -0.412 41.652 42.059 0.008 0.000 0.899 146 L HN 0.397 nan 8.230 nan 0.000 0.433 147 E N 0.602 120.804 120.200 0.004 0.000 2.110 147 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 147 E C 2.092 178.695 176.600 0.004 0.000 0.988 147 E CA 1.445 57.848 56.400 0.005 0.000 0.804 147 E CB -0.070 29.633 29.700 0.004 0.000 0.745 147 E HN 0.385 nan 8.360 nan 0.000 0.458 148 A N 0.407 123.228 122.820 0.000 0.000 2.067 148 A HA -0.006 4.314 4.320 -0.001 0.000 0.217 148 A C 1.462 179.047 177.584 0.002 0.000 1.156 148 A CA 0.314 52.350 52.037 -0.001 0.000 0.683 148 A CB -0.412 18.585 19.000 -0.005 0.000 0.808 148 A HN 0.160 nan 8.150 nan 0.000 0.455 149 R N -0.052 120.451 120.500 0.005 0.000 2.623 149 R HA 0.246 4.585 4.340 -0.001 0.000 0.271 149 R C 0.314 176.623 176.300 0.014 0.000 1.043 149 R CA 0.293 56.399 56.100 0.010 0.000 1.083 149 R CB 0.565 30.874 30.300 0.016 0.000 0.974 149 R HN 0.056 nan 8.270 nan 0.000 0.436 150 V N 1.780 121.703 119.914 0.016 0.000 2.784 150 V HA -0.018 4.101 4.120 -0.001 0.000 0.231 150 V C 0.289 176.399 176.094 0.027 0.000 1.128 150 V CA 0.516 62.826 62.300 0.016 0.000 1.178 150 V CB -0.320 31.509 31.823 0.010 0.000 0.943 150 V HN 0.796 nan 8.190 nan 0.000 0.500 151 D N 2.901 123.326 120.400 0.042 0.000 2.368 151 D HA 0.044 4.684 4.640 -0.001 0.000 0.268 151 D C -1.456 174.901 176.300 0.094 0.000 1.298 151 D CA -1.836 52.212 54.000 0.081 0.000 0.938 151 D CB 1.474 42.353 40.800 0.132 0.000 1.101 151 D HN 0.190 nan 8.370 nan 0.000 0.509 152 P HA -0.081 nan 4.420 nan 0.000 0.230 152 P C 0.861 178.216 177.300 0.091 0.000 1.158 152 P CA 0.441 63.589 63.100 0.080 0.000 0.769 152 P CB 0.206 31.949 31.700 0.071 0.000 0.807 153 A N -0.119 122.779 122.820 0.130 0.000 2.067 153 A HA -0.039 4.281 4.320 -0.001 0.000 0.219 153 A C 1.203 178.820 177.584 0.055 0.000 1.158 153 A CA 0.101 52.182 52.037 0.074 0.000 0.661 153 A CB -1.253 17.738 19.000 -0.015 0.000 0.801 153 A HN 0.249 nan 8.150 nan 0.000 0.452 154 L N 1.311 122.571 121.223 0.061 0.000 2.559 154 L HA 0.163 4.502 4.340 -0.001 0.000 0.274 154 L C -0.106 176.788 176.870 0.040 0.000 1.205 154 L CA 0.797 55.656 54.840 0.031 0.000 0.907 154 L CB 0.266 42.335 42.059 0.018 0.000 1.153 154 L HN 0.125 nan 8.230 nan 0.000 0.490 155 T N 6.920 121.499 114.554 0.041 0.000 2.771 155 T HA 0.444 4.793 4.350 -0.001 0.000 0.291 155 T C -0.034 174.690 174.700 0.041 0.000 0.954 155 T CA -0.228 61.922 62.100 0.084 0.000 1.045 155 T CB 0.413 69.412 68.868 0.218 0.000 0.917 155 T HN 0.304 nan 8.240 nan 0.000 0.484 156 I N 5.106 125.701 120.570 0.041 0.000 2.328 156 I HA 0.383 4.553 4.170 -0.001 0.000 0.287 156 I C 0.028 176.158 176.117 0.021 0.000 1.012 156 I CA -0.717 60.593 61.300 0.017 0.000 1.195 156 I CB 0.723 38.725 38.000 0.004 0.000 1.350 156 I HN 0.574 nan 8.210 nan 0.000 0.464 157 I N 5.248 125.829 120.570 0.017 0.000 2.339 157 I HA 0.413 4.582 4.170 -0.001 0.000 0.290 157 I C 0.640 176.750 176.117 -0.012 0.000 0.994 157 I CA -0.562 60.752 61.300 0.024 0.000 1.191 157 I CB 1.741 39.772 38.000 0.052 0.000 1.343 157 I HN 0.598 nan 8.210 nan 0.000 0.458 158 A N 7.267 130.075 122.820 -0.020 0.000 2.354 158 A HA 0.487 4.807 4.320 -0.001 0.000 0.281 158 A C 0.010 177.602 177.584 0.014 0.000 1.174 158 A CA -0.290 51.702 52.037 -0.075 0.000 0.828 158 A CB 0.268 19.195 19.000 -0.121 0.000 1.099 158 A HN 0.822 nan 8.150 nan 0.000 0.516 159 R N 1.871 122.367 120.500 -0.006 0.000 2.514 159 R HA 0.663 5.002 4.340 -0.001 0.000 0.301 159 R C -0.523 175.829 176.300 0.087 0.000 0.962 159 R CA -0.072 56.052 56.100 0.039 0.000 0.882 159 R CB 1.577 31.885 30.300 0.014 0.000 1.143 159 R HN 0.683 nan 8.270 nan 0.000 0.452 160 T N 1.309 115.925 114.554 0.103 0.000 2.865 160 T HA 0.316 4.666 4.350 -0.001 0.000 0.294 160 T C -1.598 173.138 174.700 0.060 0.000 1.119 160 T CA -0.814 61.353 62.100 0.111 0.000 1.007 160 T CB 1.321 70.287 68.868 0.164 0.000 1.225 160 T HN 0.625 nan 8.240 nan 0.000 0.515 161 N N 1.264 119.998 118.700 0.057 0.000 2.511 161 N HA 0.533 5.272 4.740 -0.001 0.000 0.249 161 N C 0.363 175.902 175.510 0.048 0.000 0.971 161 N CA -0.352 52.727 53.050 0.048 0.000 0.938 161 N CB 1.340 39.859 38.487 0.052 0.000 1.131 161 N HN 0.659 nan 8.380 nan 0.000 0.505 162 A N 2.841 125.684 122.820 0.038 0.000 2.208 162 A HA 0.014 4.333 4.320 -0.001 0.000 0.209 162 A C 1.638 179.319 177.584 0.161 0.000 1.161 162 A CA 0.400 52.478 52.037 0.068 0.000 0.782 162 A CB -0.242 18.720 19.000 -0.062 0.000 0.816 162 A HN 0.795 nan 8.150 nan 0.000 0.477 163 E N -0.016 120.254 120.200 0.116 0.000 2.158 163 E HA -0.060 4.290 4.350 -0.001 0.000 0.191 163 E C 1.664 178.305 176.600 0.068 0.000 0.982 163 E CA 0.448 56.911 56.400 0.105 0.000 0.823 163 E CB -0.087 29.663 29.700 0.084 0.000 0.766 163 E HN 0.644 nan 8.360 nan 0.000 0.468 164 L N 1.215 122.472 121.223 0.058 0.000 2.005 164 L HA -0.000 4.340 4.340 -0.001 0.000 0.207 164 L C 1.742 178.632 176.870 0.034 0.000 1.072 164 L CA 0.791 55.654 54.840 0.038 0.000 0.744 164 L CB -0.311 41.768 42.059 0.033 0.000 0.895 164 L HN 0.229 nan 8.230 nan 0.000 0.433 165 I N -3.885 116.711 120.570 0.043 0.000 2.947 165 I HA 0.424 4.593 4.170 -0.001 0.000 0.314 165 I C -0.691 175.453 176.117 0.044 0.000 1.028 165 I CA -1.090 60.231 61.300 0.035 0.000 1.077 165 I CB 1.038 39.056 38.000 0.029 0.000 1.274 165 I HN -0.195 nan 8.210 nan 0.000 0.485 166 D N 1.530 121.947 120.400 0.029 0.000 2.358 166 D HA 0.175 4.814 4.640 -0.001 0.000 0.244 166 D C 1.233 177.564 176.300 0.052 0.000 1.163 166 D CA -0.415 53.601 54.000 0.026 0.000 0.945 166 D CB 1.742 42.548 40.800 0.009 0.000 1.152 166 D HN 0.383 nan 8.370 nan 0.000 0.451 167 V N 1.322 121.272 119.914 0.060 0.000 2.392 167 V HA -0.265 3.854 4.120 -0.001 0.000 0.249 167 V C 1.930 178.062 176.094 0.063 0.000 1.059 167 V CA 2.139 64.501 62.300 0.104 0.000 1.051 167 V CB -0.679 31.210 31.823 0.110 0.000 0.658 167 V HN 0.640 nan 8.190 nan 0.000 0.455 168 D N 1.494 121.918 120.400 0.040 0.000 2.144 168 D HA -0.169 4.471 4.640 -0.001 0.000 0.199 168 D C 1.966 178.272 176.300 0.010 0.000 0.984 168 D CA 1.866 55.882 54.000 0.027 0.000 0.834 168 D CB -0.351 40.460 40.800 0.018 0.000 0.955 168 D HN 0.417 nan 8.370 nan 0.000 0.465 169 A N 0.524 123.349 122.820 0.008 0.000 1.970 169 A HA 0.074 4.393 4.320 -0.001 0.000 0.216 169 A C 2.550 180.119 177.584 -0.026 0.000 1.170 169 A CA 1.098 53.129 52.037 -0.010 0.000 0.645 169 A CB -0.531 18.468 19.000 -0.002 0.000 0.816 169 A HN 0.177 nan 8.150 nan 0.000 0.447 170 V N 0.158 120.071 119.914 -0.001 0.000 2.427 170 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 170 V C 2.359 178.428 176.094 -0.040 0.000 1.051 170 V CA 1.955 64.246 62.300 -0.015 0.000 1.048 170 V CB -0.725 31.110 31.823 0.020 0.000 0.666 170 V HN 0.550 nan 8.190 nan 0.000 0.456 171 I N -0.370 120.194 120.570 -0.010 0.000 2.202 171 I HA -0.256 3.914 4.170 -0.001 0.000 0.242 171 I C 2.700 178.789 176.117 -0.046 0.000 1.091 171 I CA 1.671 62.971 61.300 0.001 0.000 1.368 171 I CB -0.442 37.592 38.000 0.056 0.000 1.058 171 I HN 0.335 nan 8.210 nan 0.000 0.410 172 Q N 1.232 120.998 119.800 -0.057 0.000 2.045 172 Q HA -0.275 4.064 4.340 -0.001 0.000 0.206 172 Q C 2.428 178.319 176.000 -0.181 0.000 0.991 172 Q CA 2.005 57.754 55.803 -0.090 0.000 0.851 172 Q CB -0.037 28.659 28.738 -0.069 0.000 0.911 172 Q HN 0.450 nan 8.270 nan 0.000 0.418 173 R N -0.346 120.003 120.500 -0.252 0.000 2.070 173 R HA -0.109 4.231 4.340 -0.001 0.000 0.233 173 R C 2.649 178.482 176.300 -0.778 0.000 1.137 173 R CA 1.983 57.750 56.100 -0.554 0.000 0.945 173 R CB -0.758 29.258 30.300 -0.474 0.000 0.845 173 R HN 0.511 nan 8.270 nan 0.000 0.430 174 T N -0.142 114.174 114.554 -0.396 0.000 2.833 174 T HA -0.084 4.266 4.350 -0.001 0.000 0.269 174 T C 2.014 176.633 174.700 -0.134 0.000 1.054 174 T CA 0.973 62.946 62.100 -0.210 0.000 1.135 174 T CB -0.312 68.518 68.868 -0.065 0.000 0.869 174 T HN 0.107 nan 8.240 nan 0.000 0.466 175 L N 0.884 122.033 121.223 -0.125 0.000 2.056 175 L HA 0.060 4.399 4.340 -0.001 0.000 0.207 175 L C 3.357 180.188 176.870 -0.065 0.000 1.078 175 L CA 1.202 56.001 54.840 -0.067 0.000 0.749 175 L CB -0.778 41.252 42.059 -0.047 0.000 0.901 175 L HN 0.395 nan 8.230 nan 0.000 0.433 176 A N -0.713 122.025 122.820 -0.136 0.000 1.972 176 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 176 A C 1.987 179.618 177.584 0.078 0.000 1.169 176 A CA 1.483 53.476 52.037 -0.073 0.000 0.635 176 A CB -0.643 18.272 19.000 -0.142 0.000 0.810 176 A HN 0.382 nan 8.150 nan 0.000 0.446 177 Y N -0.475 119.823 120.300 -0.003 0.000 2.337 177 Y HA -0.068 4.481 4.550 -0.001 0.000 0.293 177 Y C 2.514 178.406 175.900 -0.013 0.000 1.123 177 Y CA 0.649 58.746 58.100 -0.005 0.000 1.201 177 Y CB -1.036 37.420 38.460 -0.006 0.000 1.011 177 Y HN 0.568 nan 8.280 nan 0.000 0.545 178 Q N 0.661 120.529 119.800 0.113 0.000 2.084 178 Q HA -0.247 4.092 4.340 -0.001 0.000 0.202 178 Q C 2.061 178.087 176.000 0.044 0.000 0.978 178 Q CA 1.983 57.797 55.803 0.019 0.000 0.844 178 Q CB 0.009 28.697 28.738 -0.084 0.000 0.898 178 Q HN 0.349 nan 8.270 nan 0.000 0.426 179 E N 0.075 120.311 120.200 0.060 0.000 2.150 179 E HA -0.094 4.256 4.350 -0.001 0.000 0.193 179 E C 1.545 178.188 176.600 0.072 0.000 0.985 179 E CA 1.269 57.710 56.400 0.069 0.000 0.814 179 E CB -0.274 29.457 29.700 0.053 0.000 0.752 179 E HN 0.455 nan 8.360 nan 0.000 0.466 180 A N -0.445 122.429 122.820 0.089 0.000 2.121 180 A HA 0.217 4.537 4.320 -0.001 0.000 0.218 180 A C 1.878 179.499 177.584 0.061 0.000 1.154 180 A CA 1.274 53.359 52.037 0.081 0.000 0.679 180 A CB -0.566 18.501 19.000 0.111 0.000 0.795 180 A HN 0.595 nan 8.150 nan 0.000 0.458 181 G N -2.722 106.116 108.800 0.062 0.000 2.175 181 G HA2 0.218 4.178 3.960 -0.001 0.000 0.182 181 G HA3 0.218 4.178 3.960 -0.001 0.000 0.182 181 G C 0.362 175.287 174.900 0.043 0.000 1.003 181 G CA 0.079 45.210 45.100 0.052 0.000 0.666 181 G HN 1.522 nan 8.290 nan 0.000 0.506 182 A N 0.485 123.331 122.820 0.043 0.000 2.565 182 A HA 0.424 4.744 4.320 -0.001 0.000 0.237 182 A C 1.285 178.889 177.584 0.034 0.000 1.053 182 A CA 1.113 53.170 52.037 0.033 0.000 0.755 182 A CB 0.255 19.282 19.000 0.046 0.000 0.980 182 A HN 0.252 nan 8.150 nan 0.000 0.506 183 D N 1.301 121.724 120.400 0.039 0.000 2.277 183 D HA 0.143 4.783 4.640 -0.001 0.000 0.208 183 D C 0.915 177.243 176.300 0.046 0.000 0.962 183 D CA 1.759 55.789 54.000 0.050 0.000 0.865 183 D CB 0.268 41.109 40.800 0.069 0.000 0.939 183 D HN 0.752 nan 8.370 nan 0.000 0.510 184 G N -0.276 108.550 108.800 0.044 0.000 2.623 184 G HA2 0.489 4.448 3.960 -0.001 0.000 0.290 184 G HA3 0.489 4.448 3.960 -0.001 0.000 0.290 184 G C -1.561 173.362 174.900 0.039 0.000 1.437 184 G CA -0.540 44.584 45.100 0.040 0.000 0.798 184 G HN -0.103 nan 8.290 nan 0.000 0.488 185 I N 0.410 120.999 120.570 0.032 0.000 2.433 185 I HA 0.412 4.582 4.170 -0.001 0.000 0.292 185 I C -0.348 175.787 176.117 0.029 0.000 1.001 185 I CA -0.726 60.600 61.300 0.043 0.000 1.119 185 I CB 1.294 39.314 38.000 0.034 0.000 1.289 185 I HN 0.567 nan 8.210 nan 0.000 0.438 186 C N 8.249 127.570 119.300 0.034 0.000 2.351 186 C HA 0.758 5.217 4.460 -0.001 0.000 0.326 186 C C -0.418 174.575 174.990 0.005 0.000 1.272 186 C CA -0.389 58.637 59.018 0.014 0.000 1.650 186 C CB -0.046 27.705 27.740 0.017 0.000 2.257 186 C HN 0.670 nan 8.230 nan 0.000 0.505 187 L N 6.293 127.499 121.223 -0.028 0.000 2.362 187 L HA 0.745 5.084 4.340 -0.001 0.000 0.275 187 L C -0.131 176.705 176.870 -0.056 0.000 0.998 187 L CA -0.481 54.334 54.840 -0.042 0.000 0.820 187 L CB 1.609 43.619 42.059 -0.083 0.000 1.270 187 L HN 0.493 nan 8.230 nan 0.000 0.415 188 V N 2.058 121.957 119.914 -0.026 0.000 2.815 188 V HA 0.799 4.919 4.120 -0.001 0.000 0.314 188 V C 0.813 176.914 176.094 0.012 0.000 1.064 188 V CA 0.643 62.939 62.300 -0.006 0.000 0.952 188 V CB 1.731 33.585 31.823 0.052 0.000 1.020 188 V HN 0.931 nan 8.190 nan 0.000 0.439 189 G N 3.837 112.663 108.800 0.044 0.000 2.143 189 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.249 189 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.249 189 G C -0.024 174.909 174.900 0.056 0.000 0.981 189 G CA 0.135 45.277 45.100 0.069 0.000 0.665 189 G HN 1.132 nan 8.290 nan 0.000 0.528 190 V N 0.743 120.628 119.914 -0.048 0.000 2.555 190 V HA 0.275 4.395 4.120 -0.001 0.000 0.286 190 V C 1.814 177.941 176.094 0.055 0.000 1.044 190 V CA 0.428 62.642 62.300 -0.144 0.000 1.026 190 V CB 1.260 32.891 31.823 -0.319 0.000 0.981 190 V HN 0.443 nan 8.190 nan 0.000 0.480 191 R N 2.060 122.748 120.500 0.314 0.000 2.055 191 R HA 0.074 4.414 4.340 -0.001 0.000 0.226 191 R C -0.017 176.311 176.300 0.046 0.000 1.135 191 R CA 1.489 57.685 56.100 0.161 0.000 0.959 191 R CB 0.125 30.510 30.300 0.141 0.000 0.854 191 R HN 1.015 nan 8.270 nan 0.000 0.431 192 D N -3.598 116.821 120.400 0.032 0.000 2.970 192 D HA 0.056 4.696 4.640 -0.001 0.000 0.344 192 D C 0.052 176.301 176.300 -0.084 0.000 1.365 192 D CA -0.728 53.249 54.000 -0.038 0.000 0.910 192 D CB -0.353 40.488 40.800 0.068 0.000 1.445 192 D HN -0.230 nan 8.370 nan 0.000 0.532 193 F N 0.233 120.212 119.950 0.048 0.000 2.259 193 F HA 0.172 4.699 4.527 -0.001 0.000 0.298 193 F C 2.605 178.430 175.800 0.042 0.000 1.088 193 F CA 1.389 59.409 58.000 0.033 0.000 1.358 193 F CB -0.485 38.526 39.000 0.019 0.000 1.040 193 F HN 0.526 nan 8.300 nan 0.000 0.505 194 A N -0.879 122.072 122.820 0.218 0.000 1.877 194 A HA -0.260 4.059 4.320 -0.001 0.000 0.216 194 A C 2.126 179.804 177.584 0.156 0.000 1.186 194 A CA 1.954 54.079 52.037 0.146 0.000 0.620 194 A CB -1.341 17.719 19.000 0.100 0.000 0.822 194 A HN 0.533 nan 8.150 nan 0.000 0.443 195 H N -1.224 117.861 119.070 0.026 0.000 2.290 195 H HA -0.169 4.386 4.556 -0.001 0.000 0.298 195 H C 2.080 177.406 175.328 -0.004 0.000 1.087 195 H CA 1.536 57.585 56.048 0.002 0.000 1.291 195 H CB -0.052 29.700 29.762 -0.016 0.000 1.369 195 H HN 0.370 nan 8.280 nan 0.000 0.492 196 L N 1.478 122.721 121.223 0.033 0.000 2.012 196 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 196 L C 2.110 178.992 176.870 0.020 0.000 1.073 196 L CA 1.822 56.631 54.840 -0.051 0.000 0.748 196 L CB -0.666 41.337 42.059 -0.093 0.000 0.891 196 L HN 0.332 nan 8.230 nan 0.000 0.431 197 E N -0.544 119.705 120.200 0.083 0.000 2.085 197 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 197 E C 2.157 178.768 176.600 0.018 0.000 0.994 197 E CA 1.188 57.625 56.400 0.060 0.000 0.801 197 E CB -0.321 29.427 29.700 0.079 0.000 0.743 197 E HN 0.669 nan 8.360 nan 0.000 0.453 198 A N 0.751 123.597 122.820 0.042 0.000 1.940 198 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 198 A C 2.092 179.685 177.584 0.015 0.000 1.176 198 A CA 1.257 53.314 52.037 0.032 0.000 0.631 198 A CB -0.409 18.640 19.000 0.082 0.000 0.814 198 A HN 0.162 nan 8.150 nan 0.000 0.446 199 I N -1.018 119.558 120.570 0.011 0.000 2.585 199 I HA -0.043 4.126 4.170 -0.001 0.000 0.254 199 I C 2.758 178.865 176.117 -0.016 0.000 1.129 199 I CA 0.755 62.052 61.300 -0.006 0.000 1.455 199 I CB -0.195 37.775 38.000 -0.050 0.000 1.111 199 I HN 0.269 nan 8.210 nan 0.000 0.433 200 A N 0.491 123.296 122.820 -0.024 0.000 2.070 200 A HA -0.237 4.083 4.320 -0.001 0.000 0.220 200 A C 2.241 179.803 177.584 -0.036 0.000 1.159 200 A CA 1.639 53.665 52.037 -0.019 0.000 0.656 200 A CB -0.630 18.369 19.000 -0.003 0.000 0.800 200 A HN 0.516 nan 8.150 nan 0.000 0.453 201 E N -0.609 119.531 120.200 -0.100 0.000 2.070 201 E HA -0.249 4.100 4.350 -0.001 0.000 0.197 201 E C 1.019 177.477 176.600 -0.237 0.000 1.004 201 E CA 1.443 57.705 56.400 -0.231 0.000 0.805 201 E CB -0.166 29.279 29.700 -0.424 0.000 0.744 201 E HN 0.740 nan 8.360 nan 0.000 0.451 202 H N -0.861 118.226 119.070 0.028 0.000 2.520 202 H HA 0.194 4.750 4.556 -0.001 0.000 0.284 202 H C -0.521 174.831 175.328 0.040 0.000 1.037 202 H CA -0.170 55.902 56.048 0.039 0.000 1.168 202 H CB 0.322 30.099 29.762 0.026 0.000 1.497 202 H HN 0.082 nan 8.280 nan 0.000 0.547 203 L N 1.907 123.187 121.223 0.095 0.000 2.309 203 L HA 0.150 4.489 4.340 -0.001 0.000 0.282 203 L C 1.334 178.227 176.870 0.038 0.000 1.036 203 L CA -0.354 54.490 54.840 0.006 0.000 0.806 203 L CB 1.060 43.106 42.059 -0.021 0.000 1.220 203 L HN 0.317 nan 8.230 nan 0.000 0.429 204 H N 2.839 121.935 119.070 0.043 0.000 3.078 204 H HA 0.335 4.890 4.556 -0.001 0.000 0.263 204 H C -0.097 175.249 175.328 0.030 0.000 1.177 204 H CA -0.253 55.816 56.048 0.034 0.000 1.128 204 H CB 0.406 30.189 29.762 0.035 0.000 1.623 204 H HN 0.482 nan 8.280 nan 0.000 0.592 205 I N -0.507 119.978 120.570 -0.141 0.000 2.607 205 I HA 0.581 4.750 4.170 -0.001 0.000 0.305 205 I C -2.632 173.474 176.117 -0.018 0.000 0.995 205 I CA -2.844 58.425 61.300 -0.053 0.000 1.148 205 I CB 1.693 39.634 38.000 -0.098 0.000 1.323 205 I HN -0.282 nan 8.210 nan 0.000 0.461 206 P HA 0.200 nan 4.420 nan 0.000 0.269 206 P C -1.003 176.297 177.300 -0.001 0.000 1.217 206 P CA 0.071 63.171 63.100 -0.001 0.000 0.783 206 P CB 0.573 32.267 31.700 -0.010 0.000 0.898 207 L N 1.685 122.905 121.223 -0.005 0.000 2.346 207 L HA 0.618 4.958 4.340 -0.001 0.000 0.274 207 L C 0.306 177.170 176.870 -0.009 0.000 1.007 207 L CA -0.759 54.075 54.840 -0.009 0.000 0.818 207 L CB 1.775 43.822 42.059 -0.020 0.000 1.284 207 L HN 0.347 nan 8.230 nan 0.000 0.424 208 M N 3.197 122.793 119.600 -0.006 0.000 2.321 208 M HA 0.532 5.011 4.480 -0.001 0.000 0.315 208 M C -2.011 174.261 176.300 -0.046 0.000 1.052 208 M CA -0.745 54.549 55.300 -0.010 0.000 0.936 208 M CB 2.046 34.664 32.600 0.031 0.000 1.639 208 M HN 0.376 nan 8.290 nan 0.000 0.433 209 L N 5.297 126.472 121.223 -0.080 0.000 2.333 209 L HA 0.535 4.875 4.340 -0.001 0.000 0.280 209 L C -1.009 175.767 176.870 -0.155 0.000 1.004 209 L CA -0.381 54.388 54.840 -0.118 0.000 0.820 209 L CB 2.149 44.127 42.059 -0.135 0.000 1.247 209 L HN 0.498 nan 8.230 nan 0.000 0.416 210 V N 3.054 122.857 119.914 -0.185 0.000 2.294 210 V HA 0.279 4.399 4.120 -0.001 0.000 0.272 210 V C 0.968 176.842 176.094 -0.368 0.000 1.027 210 V CA 0.133 62.233 62.300 -0.334 0.000 0.823 210 V CB 0.721 32.336 31.823 -0.347 0.000 1.030 210 V HN 0.959 nan 8.190 nan 0.000 0.457 211 T N -0.029 114.327 114.554 -0.330 0.000 3.015 211 T HA 0.062 4.412 4.350 -0.001 0.000 0.250 211 T C 0.645 175.334 174.700 -0.018 0.000 1.057 211 T CA 0.007 62.021 62.100 -0.144 0.000 1.066 211 T CB -0.231 68.586 68.868 -0.086 0.000 0.959 211 T HN 0.435 nan 8.240 nan 0.000 0.488 212 Y N 1.902 122.211 120.300 0.015 0.000 3.078 212 Y HA -0.041 4.509 4.550 -0.001 0.000 0.202 212 Y C 1.414 177.337 175.900 0.038 0.000 1.322 212 Y CA 0.444 58.560 58.100 0.028 0.000 1.118 212 Y CB -2.318 36.166 38.460 0.039 0.000 1.343 212 Y HN 0.695 nan 8.280 nan 0.000 0.499 213 G N 0.184 109.067 108.800 0.139 0.000 2.258 213 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.274 213 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.274 213 G C 0.264 175.218 174.900 0.090 0.000 1.021 213 G CA 0.199 45.365 45.100 0.110 0.000 0.798 213 G HN 0.760 nan 8.290 nan 0.000 0.507 214 N N 0.770 119.514 118.700 0.074 0.000 2.332 214 N HA 0.064 4.803 4.740 -0.001 0.000 0.274 214 N C -0.136 175.400 175.510 0.043 0.000 1.351 214 N CA -0.756 52.324 53.050 0.049 0.000 0.875 214 N CB 0.988 39.482 38.487 0.012 0.000 1.140 214 N HN 0.216 nan 8.380 nan 0.000 0.489 215 P HA -0.094 nan 4.420 nan 0.000 0.226 215 P C 0.268 177.607 177.300 0.065 0.000 1.153 215 P CA 1.123 64.257 63.100 0.056 0.000 0.777 215 P CB 0.346 32.077 31.700 0.052 0.000 0.794 216 Q N -0.575 119.254 119.800 0.049 0.000 2.280 216 Q HA 0.216 4.555 4.340 -0.001 0.000 0.202 216 Q C 0.629 176.640 176.000 0.019 0.000 0.903 216 Q CA 0.175 56.019 55.803 0.069 0.000 0.948 216 Q CB 0.121 28.893 28.738 0.057 0.000 1.058 216 Q HN 0.337 nan 8.270 nan 0.000 0.493 217 L N 0.454 121.652 121.223 -0.041 0.000 3.059 217 L HA 0.314 4.654 4.340 -0.001 0.000 0.298 217 L C 0.644 177.545 176.870 0.051 0.000 1.304 217 L CA -0.098 54.615 54.840 -0.212 0.000 0.855 217 L CB 0.532 42.393 42.059 -0.331 0.000 1.266 217 L HN 0.011 nan 8.230 nan 0.000 0.572 218 R N -0.409 120.208 120.500 0.194 0.000 2.397 218 R HA 0.126 4.465 4.340 -0.001 0.000 0.241 218 R C -0.024 176.393 176.300 0.194 0.000 0.914 218 R CA -0.085 56.118 56.100 0.172 0.000 1.071 218 R CB 0.580 30.949 30.300 0.116 0.000 1.116 218 R HN 0.188 nan 8.270 nan 0.000 0.524 219 D N 1.463 122.045 120.400 0.303 0.000 2.494 219 D HA 0.042 4.681 4.640 -0.001 0.000 0.217 219 D C 0.248 176.667 176.300 0.198 0.000 1.153 219 D CA -0.109 54.002 54.000 0.186 0.000 0.954 219 D CB 0.642 41.461 40.800 0.033 0.000 1.034 219 D HN -0.136 nan 8.370 nan 0.000 0.518 220 D N 2.238 122.716 120.400 0.130 0.000 2.144 220 D HA -0.128 4.512 4.640 -0.001 0.000 0.199 220 D C 1.886 178.214 176.300 0.045 0.000 0.984 220 D CA 1.188 55.249 54.000 0.103 0.000 0.834 220 D CB 0.077 40.926 40.800 0.081 0.000 0.955 220 D HN 0.526 nan 8.370 nan 0.000 0.465 221 A N 0.522 123.348 122.820 0.011 0.000 1.902 221 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 221 A C 2.192 179.763 177.584 -0.022 0.000 1.181 221 A CA 1.606 53.631 52.037 -0.021 0.000 0.623 221 A CB -0.461 18.517 19.000 -0.036 0.000 0.818 221 A HN 0.124 nan 8.150 nan 0.000 0.443 222 R N -0.535 119.941 120.500 -0.039 0.000 2.075 222 R HA -0.006 4.333 4.340 -0.001 0.000 0.232 222 R C 2.041 178.396 176.300 0.091 0.000 1.126 222 R CA 1.201 57.248 56.100 -0.088 0.000 0.963 222 R CB -0.384 29.671 30.300 -0.410 0.000 0.858 222 R HN 0.528 nan 8.270 nan 0.000 0.435 223 L N 0.172 121.527 121.223 0.220 0.000 1.971 223 L HA -0.226 4.114 4.340 -0.001 0.000 0.215 223 L C 2.685 179.603 176.870 0.080 0.000 1.072 223 L CA 1.665 56.628 54.840 0.205 0.000 0.758 223 L CB -0.637 41.500 42.059 0.130 0.000 0.889 223 L HN 0.329 nan 8.230 nan 0.000 0.433 224 A N 0.596 123.433 122.820 0.029 0.000 1.940 224 A HA -0.240 4.080 4.320 -0.001 0.000 0.219 224 A C 2.325 179.910 177.584 0.002 0.000 1.176 224 A CA 1.987 54.019 52.037 -0.008 0.000 0.631 224 A CB -0.663 18.311 19.000 -0.043 0.000 0.814 224 A HN 0.572 nan 8.150 nan 0.000 0.446 225 R N -0.340 120.163 120.500 0.005 0.000 2.236 225 R HA 0.172 4.511 4.340 -0.001 0.000 0.208 225 R C 0.987 177.295 176.300 0.014 0.000 1.036 225 R CA 0.969 57.069 56.100 0.001 0.000 1.001 225 R CB -0.442 29.849 30.300 -0.014 0.000 0.896 225 R HN 0.430 nan 8.270 nan 0.000 0.464 226 L N 0.692 121.936 121.223 0.036 0.000 2.612 226 L HA 0.277 4.616 4.340 -0.001 0.000 0.230 226 L C 0.875 177.762 176.870 0.028 0.000 1.140 226 L CA 0.595 55.461 54.840 0.043 0.000 0.896 226 L CB 0.386 42.498 42.059 0.089 0.000 1.065 226 L HN 0.675 nan 8.230 nan 0.000 0.447 227 G N -0.470 108.342 108.800 0.020 0.000 2.176 227 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.232 227 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.232 227 G C 0.261 175.162 174.900 0.002 0.000 0.986 227 G CA -0.066 45.041 45.100 0.012 0.000 0.643 227 G HN 0.071 nan 8.290 nan 0.000 0.522 228 V N 1.702 121.616 119.914 0.001 0.000 2.521 228 V HA 0.383 4.503 4.120 -0.001 0.000 0.286 228 V C 1.471 177.552 176.094 -0.023 0.000 1.034 228 V CA 0.220 62.511 62.300 -0.016 0.000 1.045 228 V CB 1.327 33.136 31.823 -0.023 0.000 0.974 228 V HN 0.338 nan 8.190 nan 0.000 0.480 229 R N 2.946 123.435 120.500 -0.018 0.000 2.369 229 R HA 0.323 4.663 4.340 -0.001 0.000 0.210 229 R C -0.441 175.881 176.300 0.036 0.000 0.881 229 R CA 0.323 56.426 56.100 0.006 0.000 1.031 229 R CB 1.062 31.358 30.300 -0.006 0.000 1.184 229 R HN 0.500 nan 8.270 nan 0.000 0.581 230 V N 1.600 121.514 119.914 -0.001 0.000 2.638 230 V HA 0.417 4.537 4.120 -0.001 0.000 0.306 230 V C -0.609 175.437 176.094 -0.079 0.000 1.052 230 V CA -0.864 61.444 62.300 0.013 0.000 0.885 230 V CB 2.841 34.717 31.823 0.088 0.000 0.999 230 V HN -0.256 nan 8.190 nan 0.000 0.424 231 V N 5.116 124.923 119.914 -0.178 0.000 2.487 231 V HA 0.525 4.644 4.120 -0.001 0.000 0.298 231 V C -0.434 175.554 176.094 -0.177 0.000 1.028 231 V CA -0.658 61.470 62.300 -0.287 0.000 0.860 231 V CB 2.109 33.538 31.823 -0.658 0.000 0.991 231 V HN 0.586 nan 8.190 nan 0.000 0.427 232 V N 4.810 124.638 119.914 -0.143 0.000 2.334 232 V HA 0.381 4.501 4.120 -0.001 0.000 0.281 232 V C 0.675 176.660 176.094 -0.183 0.000 1.016 232 V CA -0.457 61.763 62.300 -0.134 0.000 0.832 232 V CB 1.394 33.117 31.823 -0.167 0.000 0.999 232 V HN 0.872 nan 8.190 nan 0.000 0.439 233 N N 3.460 122.115 118.700 -0.076 0.000 2.373 233 N HA 0.263 5.002 4.740 -0.001 0.000 0.181 233 N C 0.818 176.315 175.510 -0.023 0.000 1.082 233 N CA 1.018 54.048 53.050 -0.033 0.000 0.885 233 N CB 1.274 39.817 38.487 0.092 0.000 0.977 233 N HN 0.937 nan 8.380 nan 0.000 0.462 234 G N -0.016 108.670 108.800 -0.191 0.000 2.331 234 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.479 234 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.479 234 G C -1.051 173.534 174.900 -0.526 0.000 1.262 234 G CA -0.770 44.193 45.100 -0.229 0.000 1.029 234 G HN 0.389 nan 8.290 nan 0.000 0.487 235 H N 0.356 119.409 119.070 -0.029 0.000 2.505 235 H HA 0.486 5.041 4.556 -0.001 0.000 0.260 235 H C 1.915 176.938 175.328 -0.508 0.000 1.168 235 H CA 0.598 56.505 56.048 -0.236 0.000 0.945 235 H CB 0.358 29.951 29.762 -0.282 0.000 1.800 235 H HN 0.832 nan 8.280 nan 0.000 0.586 236 A N 1.333 124.045 122.820 -0.180 0.000 1.958 236 A HA -0.233 4.087 4.320 -0.001 0.000 0.221 236 A C 2.554 180.126 177.584 -0.021 0.000 1.178 236 A CA 1.881 53.899 52.037 -0.032 0.000 0.642 236 A CB -0.459 18.599 19.000 0.097 0.000 0.816 236 A HN 0.495 nan 8.150 nan 0.000 0.453 237 A N -2.172 120.659 122.820 0.019 0.000 2.019 237 A HA -0.060 4.260 4.320 -0.001 0.000 0.219 237 A C 2.075 179.730 177.584 0.118 0.000 1.164 237 A CA 1.594 53.694 52.037 0.105 0.000 0.644 237 A CB -0.600 18.492 19.000 0.153 0.000 0.805 237 A HN 0.746 nan 8.150 nan 0.000 0.449 238 Y N -0.621 119.594 120.300 -0.142 0.000 2.243 238 Y HA -0.060 4.489 4.550 -0.001 0.000 0.293 238 Y C 1.776 177.594 175.900 -0.138 0.000 1.124 238 Y CA 1.378 59.267 58.100 -0.353 0.000 1.159 238 Y CB -0.238 37.764 38.460 -0.763 0.000 1.008 238 Y HN 0.277 nan 8.280 nan 0.000 0.527 239 F N 0.204 120.161 119.950 0.011 0.000 2.202 239 F HA -0.143 4.384 4.527 -0.001 0.000 0.301 239 F C 2.578 178.334 175.800 -0.073 0.000 1.082 239 F CA 0.786 58.763 58.000 -0.038 0.000 1.313 239 F CB -1.666 37.359 39.000 0.042 0.000 1.024 239 F HN 0.150 nan 8.300 nan 0.000 0.495 240 A N 0.223 123.112 122.820 0.115 0.000 1.902 240 A HA 0.000 4.320 4.320 -0.001 0.000 0.217 240 A C 2.500 180.091 177.584 0.012 0.000 1.181 240 A CA 1.748 53.828 52.037 0.071 0.000 0.623 240 A CB -1.230 17.815 19.000 0.076 0.000 0.818 240 A HN 0.297 nan 8.150 nan 0.000 0.443 241 A N 0.052 122.832 122.820 -0.066 0.000 1.902 241 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 241 A C 2.003 179.504 177.584 -0.138 0.000 1.181 241 A CA 1.623 53.594 52.037 -0.110 0.000 0.623 241 A CB -0.479 18.424 19.000 -0.162 0.000 0.818 241 A HN 0.406 nan 8.150 nan 0.000 0.443 242 I N 0.038 120.482 120.570 -0.211 0.000 2.179 242 I HA -0.219 3.951 4.170 -0.001 0.000 0.242 242 I C 2.368 178.503 176.117 0.030 0.000 1.088 242 I CA 1.994 63.230 61.300 -0.107 0.000 1.357 242 I CB -1.267 36.699 38.000 -0.056 0.000 1.051 242 I HN 0.445 nan 8.210 nan 0.000 0.409 243 K N 1.185 121.617 120.400 0.052 0.000 2.032 243 K HA -0.183 4.136 4.320 -0.001 0.000 0.209 243 K C 2.216 178.893 176.600 0.129 0.000 1.048 243 K CA 1.810 58.155 56.287 0.097 0.000 0.927 243 K CB -0.089 32.455 32.500 0.073 0.000 0.712 243 K HN 0.249 nan 8.250 nan 0.000 0.441 244 A N 0.300 123.163 122.820 0.072 0.000 1.908 244 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 244 A C 2.208 179.824 177.584 0.054 0.000 1.181 244 A CA 2.242 54.316 52.037 0.060 0.000 0.627 244 A CB -1.057 17.965 19.000 0.036 0.000 0.818 244 A HN 0.457 nan 8.150 nan 0.000 0.445 245 T N -1.743 112.835 114.554 0.041 0.000 2.708 245 T HA -0.153 4.197 4.350 -0.001 0.000 0.266 245 T C 1.769 176.491 174.700 0.037 0.000 1.037 245 T CA 1.643 63.754 62.100 0.018 0.000 1.146 245 T CB -0.421 68.440 68.868 -0.013 0.000 0.865 245 T HN 0.596 nan 8.240 nan 0.000 0.435 246 Y N 2.291 122.572 120.300 -0.032 0.000 2.114 246 Y HA -0.204 4.345 4.550 -0.001 0.000 0.284 246 Y C 2.165 178.069 175.900 0.007 0.000 1.143 246 Y CA 1.683 59.775 58.100 -0.013 0.000 1.135 246 Y CB -0.384 38.100 38.460 0.040 0.000 0.980 246 Y HN 0.121 nan 8.280 nan 0.000 0.499 247 D N -0.455 120.040 120.400 0.158 0.000 2.133 247 D HA -0.259 4.380 4.640 -0.001 0.000 0.195 247 D C 2.395 178.660 176.300 -0.058 0.000 0.997 247 D CA 1.588 55.622 54.000 0.057 0.000 0.840 247 D CB -0.944 39.925 40.800 0.115 0.000 0.947 247 D HN 0.489 nan 8.370 nan 0.000 0.452 248 C N 0.283 119.557 119.300 -0.043 0.000 2.453 248 C HA -0.020 4.440 4.460 -0.001 0.000 0.277 248 C C 2.807 177.741 174.990 -0.094 0.000 1.262 248 C CA 0.244 59.232 59.018 -0.051 0.000 1.718 248 C CB -1.165 26.560 27.740 -0.026 0.000 2.031 248 C HN 0.282 nan 8.230 nan 0.000 0.480 249 L N 0.207 121.346 121.223 -0.140 0.000 2.109 249 L HA -0.048 4.291 4.340 -0.001 0.000 0.207 249 L C 3.007 179.752 176.870 -0.210 0.000 1.086 249 L CA 1.197 55.942 54.840 -0.158 0.000 0.760 249 L CB -0.853 41.108 42.059 -0.163 0.000 0.910 249 L HN 0.342 nan 8.230 nan 0.000 0.437 250 R N 0.714 121.006 120.500 -0.346 0.000 2.096 250 R HA -0.228 4.111 4.340 -0.001 0.000 0.235 250 R C 2.148 178.352 176.300 -0.160 0.000 1.127 250 R CA 1.953 57.851 56.100 -0.338 0.000 0.968 250 R CB 0.026 30.013 30.300 -0.523 0.000 0.861 250 R HN 0.439 nan 8.270 nan 0.000 0.440 251 E N 0.668 120.796 120.200 -0.120 0.000 2.046 251 E HA -0.161 4.189 4.350 -0.001 0.000 0.190 251 E C 1.487 178.054 176.600 -0.056 0.000 0.982 251 E CA 1.497 57.859 56.400 -0.064 0.000 0.800 251 E CB -0.083 29.592 29.700 -0.041 0.000 0.756 251 E HN 0.369 nan 8.360 nan 0.000 0.449 252 E N -0.442 119.720 120.200 -0.063 0.000 2.267 252 E HA -0.211 4.139 4.350 -0.001 0.000 0.197 252 E C 2.027 178.600 176.600 -0.045 0.000 0.998 252 E CA 0.989 57.361 56.400 -0.048 0.000 0.830 252 E CB 0.012 29.683 29.700 -0.049 0.000 0.751 252 E HN 0.055 nan 8.360 nan 0.000 0.491 253 R N -0.456 120.008 120.500 -0.059 0.000 2.175 253 R HA 0.060 4.399 4.340 -0.001 0.000 0.202 253 R C 1.043 177.321 176.300 -0.036 0.000 1.018 253 R CA 1.136 57.206 56.100 -0.049 0.000 1.029 253 R CB 0.312 30.572 30.300 -0.066 0.000 0.959 253 R HN 0.146 nan 8.270 nan 0.000 0.480 254 G N -0.506 108.271 108.800 -0.039 0.000 2.171 254 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.238 254 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.238 254 G C 0.142 175.031 174.900 -0.019 0.000 1.039 254 G CA 0.277 45.362 45.100 -0.024 0.000 0.759 254 G HN 0.632 nan 8.290 nan 0.000 0.501 261 T N -0.532 113.973 114.554 -0.082 0.000 2.701 261 T HA 0.501 4.851 4.350 -0.001 0.000 0.303 261 T C 1.407 176.063 174.700 -0.073 0.000 1.030 261 T CA 0.295 62.361 62.100 -0.057 0.000 1.010 261 T CB 0.825 69.666 68.868 -0.044 0.000 1.007 261 T HN 0.733 nan 8.240 nan 0.000 0.532 262 A N 0.970 123.777 122.820 -0.023 0.000 1.902 262 A HA -0.033 4.286 4.320 -0.001 0.000 0.217 262 A C 2.683 180.209 177.584 -0.097 0.000 1.181 262 A CA 2.094 54.134 52.037 0.005 0.000 0.623 262 A CB -1.459 17.605 19.000 0.106 0.000 0.818 262 A HN 1.126 nan 8.150 nan 0.000 0.443 263 S N -0.270 115.318 115.700 -0.187 0.000 2.406 263 S HA -0.123 4.347 4.470 -0.001 0.000 0.228 263 S C 1.656 175.975 174.600 -0.468 0.000 1.020 263 S CA 1.202 59.036 58.200 -0.609 0.000 0.965 263 S CB -0.376 62.535 63.200 -0.481 0.000 0.798 263 S HN 0.659 nan 8.310 nan 0.000 0.488 264 E N 0.697 120.735 120.200 -0.270 0.000 2.110 264 E HA -0.044 4.305 4.350 -0.001 0.000 0.193 264 E C 1.926 178.377 176.600 -0.248 0.000 0.988 264 E CA 0.935 57.196 56.400 -0.232 0.000 0.804 264 E CB -0.226 29.370 29.700 -0.174 0.000 0.745 264 E HN 0.303 nan 8.360 nan 0.000 0.458 265 L N 0.662 121.751 121.223 -0.223 0.000 2.027 265 L HA -0.153 4.187 4.340 -0.001 0.000 0.206 265 L C 2.204 179.014 176.870 -0.100 0.000 1.074 265 L CA 1.698 56.414 54.840 -0.206 0.000 0.745 265 L CB -0.575 41.389 42.059 -0.158 0.000 0.898 265 L HN -0.034 nan 8.230 nan 0.000 0.433 266 S N -0.651 114.995 115.700 -0.090 0.000 2.359 266 S HA -0.247 4.223 4.470 -0.001 0.000 0.224 266 S C 1.989 176.545 174.600 -0.074 0.000 1.035 266 S CA 1.447 59.644 58.200 -0.005 0.000 1.018 266 S CB -0.331 62.843 63.200 -0.044 0.000 0.876 266 S HN 0.374 nan 8.310 nan 0.000 0.448 267 K N 1.417 121.682 120.400 -0.225 0.000 2.032 267 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 267 K C 2.278 178.795 176.600 -0.138 0.000 1.048 267 K CA 1.400 57.577 56.287 -0.183 0.000 0.927 267 K CB -0.210 32.160 32.500 -0.215 0.000 0.712 267 K HN 0.220 nan 8.250 nan 0.000 0.441 268 K N -0.188 120.070 120.400 -0.236 0.000 2.103 268 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 268 K C 1.467 177.936 176.600 -0.218 0.000 1.048 268 K CA 1.565 57.654 56.287 -0.331 0.000 0.930 268 K CB -0.121 32.011 32.500 -0.612 0.000 0.716 268 K HN 0.180 nan 8.250 nan 0.000 0.444 269 Y N 0.434 120.805 120.300 0.118 0.000 2.502 269 Y HA -0.022 4.528 4.550 -0.001 0.000 0.295 269 Y C 1.968 177.941 175.900 0.123 0.000 1.193 269 Y CA 0.973 59.181 58.100 0.181 0.000 1.295 269 Y CB -0.122 38.395 38.460 0.095 0.000 1.059 269 Y HN 0.212 nan 8.280 nan 0.000 0.514 270 T N -4.458 110.224 114.554 0.215 0.000 3.107 270 T HA 0.029 4.379 4.350 -0.001 0.000 0.249 270 T C 0.604 175.513 174.700 0.347 0.000 1.096 270 T CA -0.223 61.968 62.100 0.151 0.000 1.012 270 T CB -1.107 67.752 68.868 -0.016 0.000 0.977 270 T HN 0.336 nan 8.240 nan 0.000 0.527 271 F N 1.278 121.273 119.950 0.075 0.000 2.891 271 F HA -0.136 4.390 4.527 -0.001 0.000 0.272 271 F C -1.402 174.443 175.800 0.075 0.000 1.004 271 F CA -0.562 57.456 58.000 0.030 0.000 0.938 271 F CB -1.232 37.757 39.000 -0.017 0.000 0.939 271 F HN 0.277 nan 8.300 nan 0.000 0.833 272 P HA -0.188 nan 4.420 nan 0.000 0.218 272 P C 1.277 178.639 177.300 0.104 0.000 1.148 272 P CA 1.557 64.743 63.100 0.144 0.000 0.822 272 P CB 0.134 31.855 31.700 0.034 0.000 0.784 273 E N -0.038 120.154 120.200 -0.014 0.000 2.106 273 E HA -0.191 4.159 4.350 -0.001 0.000 0.192 273 E C 2.188 178.687 176.600 -0.169 0.000 0.984 273 E CA 0.780 57.128 56.400 -0.087 0.000 0.806 273 E CB -0.201 29.412 29.700 -0.144 0.000 0.750 273 E HN 0.407 nan 8.360 nan 0.000 0.458 274 E N 0.120 120.160 120.200 -0.267 0.000 2.051 274 E HA -0.212 4.138 4.350 -0.001 0.000 0.192 274 E C 1.736 177.827 176.600 -0.848 0.000 0.991 274 E CA 1.125 57.144 56.400 -0.635 0.000 0.799 274 E CB -0.066 29.221 29.700 -0.690 0.000 0.748 274 E HN 0.270 nan 8.360 nan 0.000 0.449 275 Y N 0.851 120.947 120.300 -0.340 0.000 2.242 275 Y HA -0.193 4.356 4.550 -0.001 0.000 0.291 275 Y C 2.580 178.553 175.900 0.122 0.000 1.137 275 Y CA 1.723 59.846 58.100 0.039 0.000 1.181 275 Y CB -0.322 38.327 38.460 0.315 0.000 0.989 275 Y HN 0.188 nan 8.280 nan 0.000 0.527 276 Q N 0.136 120.053 119.800 0.194 0.000 2.084 276 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 276 Q C 2.398 178.416 176.000 0.030 0.000 0.978 276 Q CA 1.438 57.304 55.803 0.105 0.000 0.844 276 Q CB -0.247 28.528 28.738 0.061 0.000 0.898 276 Q HN 0.470 nan 8.270 nan 0.000 0.426 277 A N 0.332 123.114 122.820 -0.064 0.000 1.902 277 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 277 A C 1.640 179.247 177.584 0.039 0.000 1.181 277 A CA 1.271 53.263 52.037 -0.076 0.000 0.623 277 A CB -1.041 17.862 19.000 -0.161 0.000 0.818 277 A HN 0.605 nan 8.150 nan 0.000 0.443 278 W N -0.346 120.976 121.300 0.036 0.000 2.354 278 W HA -0.089 4.570 4.660 -0.001 0.000 0.315 278 W C 2.891 179.465 176.519 0.093 0.000 1.206 278 W CA 0.853 58.267 57.345 0.114 0.000 1.290 278 W CB -1.396 28.223 29.460 0.264 0.000 1.152 278 W HN 0.438 nan 8.180 nan 0.000 0.489 279 A N 0.463 123.479 122.820 0.328 0.000 1.917 279 A HA -0.248 4.072 4.320 -0.001 0.000 0.219 279 A C 2.266 179.880 177.584 0.050 0.000 1.182 279 A CA 2.274 54.409 52.037 0.163 0.000 0.633 279 A CB -0.952 18.090 19.000 0.070 0.000 0.819 279 A HN 0.249 nan 8.150 nan 0.000 0.448 280 R N -0.508 119.997 120.500 0.008 0.000 2.073 280 R HA -0.194 4.146 4.340 -0.001 0.000 0.234 280 R C 1.757 178.002 176.300 -0.092 0.000 1.134 280 R CA 2.142 58.212 56.100 -0.051 0.000 0.952 280 R CB -0.500 29.768 30.300 -0.054 0.000 0.850 280 R HN 0.503 nan 8.270 nan 0.000 0.433 281 D N -0.743 119.546 120.400 -0.184 0.000 2.194 281 D HA -0.123 4.517 4.640 -0.001 0.000 0.204 281 D C 1.023 177.099 176.300 -0.374 0.000 0.964 281 D CA 1.105 54.869 54.000 -0.394 0.000 0.846 281 D CB 0.128 40.500 40.800 -0.713 0.000 0.962 281 D HN 0.289 nan 8.370 nan 0.000 0.490 282 Y N -1.226 119.153 120.300 0.132 0.000 2.444 282 Y HA 0.381 4.931 4.550 -0.001 0.000 0.252 282 Y C 1.578 177.614 175.900 0.225 0.000 1.091 282 Y CA 0.078 58.263 58.100 0.142 0.000 1.276 282 Y CB 0.280 38.797 38.460 0.095 0.000 1.170 282 Y HN -0.103 nan 8.280 nan 0.000 0.517 283 M N -0.435 119.324 119.600 0.264 0.000 2.502 283 M HA 0.250 4.729 4.480 -0.001 0.000 0.351 283 M C -0.560 175.558 176.300 -0.303 0.000 1.118 283 M CA 0.390 55.797 55.300 0.178 0.000 0.952 283 M CB 0.971 33.655 32.600 0.141 0.000 1.424 283 M HN 0.029 nan 8.290 nan 0.000 0.529 284 E N 0.000 120.050 120.200 -0.251 0.000 2.725 284 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 284 E CA 0.000 56.163 56.400 -0.395 0.000 0.976 284 E CB 0.000 29.567 29.700 -0.222 0.000 0.812 284 E HN 0.000 nan 8.360 nan 0.000 0.440