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 3kzw_1_L DATA FIRST_RESID -1 DATA SEQUENCE NAMNFKLNNT LSNEINTLII GIPEHLNQLE RISFNHIDIT ESLERLKHQH DATA SEQUENCE IIGSKVGKIY TTAFDVQDQT YRLITVGLGN LKTRSYQDML KIWGHLFQYI DATA SEQUENCE KSEHIEDTYL LMDSFISKYD QLSDVLMACG IQSERATYEF DHYKSSKKAP DATA SEQUENCE FKTNLNLISE SLIELDFIHE GISIGQSINL ARDFSNMPPN VLTPQTFAED DATA SEQUENCE IVNHFKNTKV KVDVKDYDTL VSEGFGLLQA VGKGSKHKPR LVTITYNGKD DATA SEQUENCE KDEAPIALVG KGITYDSGGY SIKTKNGMAT MKFDMCGAAN VVGIIEAASR DATA SEQUENCE LQLPVNIVGV LACAENMINE ASMKPDDVFT ALSGETVEVM NTDAEGRLVL DATA SEQUENCE ADAVFYANQY QPSVIMDFAT LTGAAIVALG DDKAAAFESN SKVILNDILQ DATA SEQUENCE ISSEVDEMVF ELPITATERA SIKHSDIADL VNHTNGQGKA LFAASFVTHF DATA SEQUENCE SGQTPHIHFD IAGPATTNKA SYNGPKGPTG FMIPTIVQWL KQQ 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.458 175.510 -0.086 0.000 1.280 -1 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 -1 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 0 A N 0.472 123.227 122.820 -0.108 0.000 1.930 0 A HA 0.184 4.504 4.320 0.000 0.000 0.215 0 A C 0.298 177.741 177.584 -0.236 0.000 1.176 0 A CA 1.181 53.105 52.037 -0.188 0.000 0.632 0 A CB -0.025 18.870 19.000 -0.175 0.000 0.819 0 A HN 0.487 nan 8.150 nan 0.000 0.445 1 M N -0.546 118.931 119.600 -0.205 0.000 2.528 1 M HA 0.341 4.821 4.480 0.000 0.000 0.321 1 M C -1.278 174.899 176.300 -0.205 0.000 1.153 1 M CA -0.663 54.454 55.300 -0.305 0.000 0.951 1 M CB 1.265 33.539 32.600 -0.543 0.000 1.705 1 M HN 0.186 nan 8.290 nan 0.000 0.451 2 N N 2.031 120.577 118.700 -0.257 0.000 2.558 2 N HA 0.415 5.155 4.740 0.000 0.000 0.242 2 N C -1.889 173.523 175.510 -0.164 0.000 0.979 2 N CA -0.147 52.836 53.050 -0.111 0.000 0.931 2 N CB 0.305 38.752 38.487 -0.066 0.000 1.122 2 N HN 0.352 nan 8.380 nan 0.000 0.508 3 F N 2.436 122.393 119.950 0.011 0.000 2.421 3 F HA 0.365 4.892 4.527 0.000 0.000 0.358 3 F C 0.819 176.640 175.800 0.036 0.000 1.115 3 F CA -0.247 57.757 58.000 0.006 0.000 1.160 3 F CB 0.921 39.888 39.000 -0.055 0.000 1.123 3 F HN 0.086 nan 8.300 nan 0.000 0.508 4 K N 3.845 124.348 120.400 0.172 0.000 2.324 4 K HA 0.567 4.888 4.320 0.000 0.000 0.253 4 K C -1.539 175.148 176.600 0.146 0.000 0.932 4 K CA -1.078 55.293 56.287 0.139 0.000 0.799 4 K CB 2.529 35.087 32.500 0.096 0.000 1.154 4 K HN 0.354 nan 8.250 nan 0.000 0.425 5 L N 3.597 124.895 121.223 0.126 0.000 2.296 5 L HA 0.369 4.709 4.340 0.000 0.000 0.286 5 L C -0.327 176.605 176.870 0.104 0.000 1.023 5 L CA 0.172 55.081 54.840 0.114 0.000 0.812 5 L CB 0.774 42.886 42.059 0.089 0.000 1.223 5 L HN 0.635 nan 8.230 nan 0.000 0.421 6 N N 2.681 121.447 118.700 0.110 0.000 2.714 6 N HA -0.243 4.497 4.740 0.000 0.000 0.252 6 N C -0.740 174.827 175.510 0.096 0.000 1.014 6 N CA 0.628 53.734 53.050 0.094 0.000 0.735 6 N CB -1.135 37.392 38.487 0.067 0.000 0.924 6 N HN 0.647 nan 8.380 nan 0.000 0.540 7 N N 0.510 119.285 118.700 0.125 0.000 2.497 7 N HA 0.102 4.842 4.740 0.000 0.000 0.271 7 N C 0.293 175.888 175.510 0.141 0.000 1.142 7 N CA -0.010 53.115 53.050 0.124 0.000 0.965 7 N CB 0.621 39.186 38.487 0.131 0.000 1.077 7 N HN 0.217 nan 8.380 nan 0.000 0.462 8 T N -0.079 114.540 114.554 0.109 0.000 2.946 8 T HA 0.067 4.417 4.350 0.000 0.000 0.312 8 T C 0.605 175.397 174.700 0.152 0.000 1.066 8 T CA -0.541 61.620 62.100 0.102 0.000 1.138 8 T CB 0.151 69.066 68.868 0.079 0.000 1.014 8 T HN 0.193 nan 8.240 nan 0.000 0.544 9 L N 2.923 124.232 121.223 0.143 0.000 2.499 9 L HA 0.274 4.614 4.340 0.000 0.000 0.273 9 L C 0.909 177.918 176.870 0.232 0.000 1.195 9 L CA 0.642 55.622 54.840 0.234 0.000 0.882 9 L CB 0.796 42.919 42.059 0.107 0.000 1.133 9 L HN 0.879 nan 8.230 nan 0.000 0.483 10 S N 1.897 117.780 115.700 0.305 0.000 2.454 10 S HA 0.266 4.736 4.470 0.000 0.000 0.306 10 S C 0.919 175.646 174.600 0.212 0.000 1.100 10 S CA -0.746 57.571 58.200 0.196 0.000 1.087 10 S CB 0.848 64.126 63.200 0.130 0.000 1.019 10 S HN 0.662 nan 8.310 nan 0.000 0.480 11 N N 3.054 121.841 118.700 0.145 0.000 2.520 11 N HA -0.083 4.657 4.740 0.000 0.000 0.185 11 N C 1.522 177.078 175.510 0.076 0.000 1.068 11 N CA 1.073 54.195 53.050 0.120 0.000 0.911 11 N CB -0.012 38.522 38.487 0.080 0.000 0.961 11 N HN 0.846 nan 8.380 nan 0.000 0.446 12 E N -0.127 120.113 120.200 0.066 0.000 2.028 12 E HA -0.069 4.282 4.350 0.000 0.000 0.190 12 E C -0.021 176.588 176.600 0.015 0.000 0.984 12 E CA 0.445 56.862 56.400 0.028 0.000 0.800 12 E CB 0.030 29.742 29.700 0.019 0.000 0.758 12 E HN 0.309 nan 8.360 nan 0.000 0.448 13 I N 3.199 123.785 120.570 0.027 0.000 2.587 13 I HA -0.056 4.114 4.170 0.000 0.000 0.284 13 I C 0.137 176.309 176.117 0.093 0.000 1.134 13 I CA -0.006 61.276 61.300 -0.032 0.000 1.410 13 I CB 0.329 38.149 38.000 -0.300 0.000 1.392 13 I HN 0.217 nan 8.210 nan 0.000 0.545 14 N N 3.425 122.143 118.700 0.031 0.000 2.433 14 N HA 0.108 4.848 4.740 0.000 0.000 0.270 14 N C -0.611 175.003 175.510 0.174 0.000 1.354 14 N CA -0.433 52.582 53.050 -0.058 0.000 0.889 14 N CB 0.659 39.009 38.487 -0.229 0.000 1.285 14 N HN 0.374 nan 8.380 nan 0.000 0.503 15 T N 0.831 115.537 114.554 0.253 0.000 2.861 15 T HA 0.576 4.926 4.350 0.000 0.000 0.287 15 T C -1.117 173.729 174.700 0.244 0.000 1.003 15 T CA -0.562 61.671 62.100 0.222 0.000 0.977 15 T CB 2.134 71.069 68.868 0.111 0.000 0.996 15 T HN 0.158 nan 8.240 nan 0.000 0.448 16 L N 3.350 124.673 121.223 0.167 0.000 2.436 16 L HA 0.700 5.040 4.340 0.000 0.000 0.268 16 L C -1.653 175.222 176.870 0.008 0.000 0.974 16 L CA -0.636 54.223 54.840 0.031 0.000 0.826 16 L CB 1.405 43.337 42.059 -0.211 0.000 1.291 16 L HN 0.675 nan 8.230 nan 0.000 0.406 17 I N 6.094 126.690 120.570 0.043 0.000 2.389 17 I HA 0.508 4.678 4.170 0.000 0.000 0.288 17 I C -0.739 175.431 176.117 0.088 0.000 0.999 17 I CA -0.349 60.999 61.300 0.081 0.000 1.129 17 I CB 1.526 39.624 38.000 0.163 0.000 1.288 17 I HN 0.445 nan 8.210 nan 0.000 0.444 18 I N 4.595 125.161 120.570 -0.008 0.000 2.582 18 I HA 0.474 4.644 4.170 0.000 0.000 0.292 18 I C 0.400 176.342 176.117 -0.292 0.000 1.066 18 I CA -0.700 60.536 61.300 -0.107 0.000 1.053 18 I CB 2.212 40.084 38.000 -0.214 0.000 1.241 18 I HN 0.598 nan 8.210 nan 0.000 0.421 19 G N 6.346 114.706 108.800 -0.732 0.000 2.372 19 G HA2 0.585 4.545 3.960 0.000 0.000 0.283 19 G HA3 0.585 4.545 3.960 0.000 0.000 0.283 19 G C -0.543 174.019 174.900 -0.564 0.000 1.177 19 G CA -0.268 44.218 45.100 -1.025 0.000 0.842 19 G HN 0.341 nan 8.290 nan 0.000 0.503 20 I N 4.411 124.739 120.570 -0.404 0.000 2.382 20 I HA 0.338 4.508 4.170 0.000 0.000 0.286 20 I C -2.187 173.787 176.117 -0.238 0.000 1.002 20 I CA -2.804 58.325 61.300 -0.285 0.000 1.135 20 I CB 1.772 39.619 38.000 -0.255 0.000 1.288 20 I HN 0.305 nan 8.210 nan 0.000 0.448 21 P HA 0.282 nan 4.420 nan 0.000 0.281 21 P C 0.581 177.785 177.300 -0.160 0.000 1.281 21 P CA -0.378 62.630 63.100 -0.152 0.000 0.811 21 P CB 1.698 33.339 31.700 -0.098 0.000 1.154 22 E N -0.681 119.413 120.200 -0.176 0.000 2.110 22 E HA -0.155 4.195 4.350 0.000 0.000 0.193 22 E C 0.040 176.347 176.600 -0.489 0.000 0.988 22 E CA 1.041 57.249 56.400 -0.321 0.000 0.804 22 E CB 0.016 29.511 29.700 -0.341 0.000 0.745 22 E HN 0.455 nan 8.360 nan 0.000 0.458 23 H N -0.116 118.926 119.070 -0.046 0.000 2.708 23 H HA 0.153 4.709 4.556 0.000 0.000 0.320 23 H C 0.595 175.903 175.328 -0.034 0.000 0.991 23 H CA -0.309 55.719 56.048 -0.033 0.000 1.243 23 H CB 1.628 31.380 29.762 -0.016 0.000 1.446 23 H HN 0.099 nan 8.280 nan 0.000 0.502 24 L N 2.296 123.546 121.223 0.045 0.000 2.201 24 L HA -0.214 4.127 4.340 0.000 0.000 0.212 24 L C 1.847 178.730 176.870 0.021 0.000 1.105 24 L CA 1.055 55.896 54.840 0.002 0.000 0.775 24 L CB -0.113 41.929 42.059 -0.028 0.000 0.913 24 L HN 0.554 nan 8.230 nan 0.000 0.440 25 N N -1.363 117.364 118.700 0.046 0.000 2.512 25 N HA -0.187 4.553 4.740 0.000 0.000 0.183 25 N C 1.563 177.095 175.510 0.036 0.000 1.073 25 N CA 0.665 53.733 53.050 0.030 0.000 0.911 25 N CB -0.318 38.181 38.487 0.020 0.000 0.964 25 N HN 0.278 nan 8.380 nan 0.000 0.447 26 Q N -0.075 119.767 119.800 0.070 0.000 2.369 26 Q HA 0.156 4.496 4.340 0.000 0.000 0.206 26 Q C 0.324 176.359 176.000 0.058 0.000 0.963 26 Q CA 0.389 56.253 55.803 0.101 0.000 0.894 26 Q CB 0.234 29.085 28.738 0.188 0.000 0.965 26 Q HN 0.502 nan 8.270 nan 0.000 0.475 27 L N 0.930 122.169 121.223 0.027 0.000 2.375 27 L HA 0.231 4.571 4.340 0.000 0.000 0.268 27 L C 0.601 177.464 176.870 -0.011 0.000 1.058 27 L CA -0.566 54.272 54.840 -0.003 0.000 0.803 27 L CB 1.050 43.098 42.059 -0.018 0.000 1.212 27 L HN 0.003 nan 8.230 nan 0.000 0.451 28 E N 1.878 122.068 120.200 -0.017 0.000 2.384 28 E HA 0.035 4.385 4.350 0.000 0.000 0.266 28 E C -0.418 176.179 176.600 -0.006 0.000 1.012 28 E CA -0.542 55.850 56.400 -0.013 0.000 0.901 28 E CB 0.629 30.322 29.700 -0.012 0.000 0.967 28 E HN 0.322 nan 8.360 nan 0.000 0.435 29 R N 4.112 124.611 120.500 -0.002 0.000 2.526 29 R HA -0.055 4.285 4.340 0.000 0.000 0.319 29 R C -0.012 176.292 176.300 0.008 0.000 0.888 29 R CA 0.350 56.451 56.100 0.002 0.000 1.127 29 R CB -0.564 29.739 30.300 0.005 0.000 0.888 29 R HN 0.471 nan 8.270 nan 0.000 0.410 30 I N 2.582 123.155 120.570 0.005 0.000 2.598 30 I HA -0.063 4.107 4.170 0.000 0.000 0.284 30 I C 0.669 176.809 176.117 0.038 0.000 1.140 30 I CA 0.627 61.934 61.300 0.013 0.000 1.420 30 I CB 0.537 38.529 38.000 -0.012 0.000 1.387 30 I HN 0.620 nan 8.210 nan 0.000 0.553 31 S N 6.573 122.302 115.700 0.050 0.000 2.547 31 S HA 0.652 5.122 4.470 0.000 0.000 0.281 31 S C -0.928 173.737 174.600 0.108 0.000 1.118 31 S CA -0.805 57.434 58.200 0.065 0.000 0.947 31 S CB 1.931 65.145 63.200 0.023 0.000 1.053 31 S HN 0.411 nan 8.310 nan 0.000 0.482 32 F N 3.132 123.045 119.950 -0.062 0.000 2.495 32 F HA 0.607 5.134 4.527 0.000 0.000 0.327 32 F C 0.430 176.143 175.800 -0.146 0.000 1.103 32 F CA -0.757 57.168 58.000 -0.124 0.000 0.949 32 F CB 1.339 40.265 39.000 -0.123 0.000 1.142 32 F HN 0.896 nan 8.300 nan 0.000 0.457 33 N N 5.063 123.172 118.700 -0.985 0.000 2.689 33 N HA -0.282 4.458 4.740 0.000 0.000 0.263 33 N C 0.111 175.392 175.510 -0.382 0.000 0.987 33 N CA 1.698 54.227 53.050 -0.868 0.000 0.782 33 N CB -1.206 36.637 38.487 -1.073 0.000 0.903 33 N HN 0.873 nan 8.380 nan 0.000 0.547 34 H N -4.149 114.803 119.070 -0.197 0.000 3.898 34 H HA -0.245 4.311 4.556 0.000 0.000 0.171 34 H C -0.277 175.012 175.328 -0.066 0.000 0.920 34 H CA 1.524 57.508 56.048 -0.106 0.000 1.238 34 H CB -1.553 28.151 29.762 -0.096 0.000 0.997 34 H HN 0.398 nan 8.280 nan 0.000 0.380 35 I N 2.133 122.714 120.570 0.017 0.000 2.433 35 I HA 0.137 4.307 4.170 0.000 0.000 0.292 35 I C 0.529 176.676 176.117 0.051 0.000 1.001 35 I CA -0.369 60.953 61.300 0.037 0.000 1.119 35 I CB 1.767 39.787 38.000 0.035 0.000 1.289 35 I HN 0.008 nan 8.210 nan 0.000 0.438 36 D N 6.879 127.306 120.400 0.045 0.000 2.339 36 D HA 0.140 4.780 4.640 0.000 0.000 0.256 36 D C 0.672 177.014 176.300 0.070 0.000 1.214 36 D CA 0.084 54.114 54.000 0.049 0.000 0.877 36 D CB 0.863 41.682 40.800 0.032 0.000 1.111 36 D HN 0.562 nan 8.370 nan 0.000 0.478 37 I N 0.708 121.338 120.570 0.101 0.000 3.941 37 I HA 0.086 4.256 4.170 0.000 0.000 0.335 37 I C 1.314 177.502 176.117 0.119 0.000 1.402 37 I CA -0.520 60.874 61.300 0.158 0.000 1.112 37 I CB 0.307 38.483 38.000 0.294 0.000 1.043 37 I HN 0.043 nan 8.210 nan 0.000 0.395 38 T N 2.170 116.761 114.554 0.060 0.000 2.684 38 T HA -0.201 4.150 4.350 0.000 0.000 0.267 38 T C 1.685 176.400 174.700 0.025 0.000 1.036 38 T CA 2.406 64.522 62.100 0.026 0.000 1.148 38 T CB -0.306 68.569 68.868 0.012 0.000 0.863 38 T HN 0.714 nan 8.240 nan 0.000 0.436 39 E N 1.881 122.099 120.200 0.029 0.000 2.274 39 E HA -0.078 4.272 4.350 0.000 0.000 0.194 39 E C 2.261 178.879 176.600 0.031 0.000 0.996 39 E CA 1.307 57.717 56.400 0.016 0.000 0.840 39 E CB -0.357 29.347 29.700 0.006 0.000 0.772 39 E HN 0.617 nan 8.360 nan 0.000 0.491 40 S N 1.326 117.071 115.700 0.074 0.000 2.414 40 S HA -0.020 4.451 4.470 0.000 0.000 0.227 40 S C 2.089 176.778 174.600 0.148 0.000 1.022 40 S CA 0.324 58.596 58.200 0.120 0.000 0.958 40 S CB -0.492 62.806 63.200 0.163 0.000 0.797 40 S HN 0.217 nan 8.310 nan 0.000 0.493 41 L N 1.011 122.299 121.223 0.108 0.000 2.156 41 L HA 0.039 4.379 4.340 0.000 0.000 0.208 41 L C 2.932 179.782 176.870 -0.033 0.000 1.095 41 L CA 1.457 56.298 54.840 0.001 0.000 0.770 41 L CB -0.486 41.529 42.059 -0.074 0.000 0.914 41 L HN 0.324 nan 8.230 nan 0.000 0.439 42 E N 0.560 120.749 120.200 -0.017 0.000 2.106 42 E HA -0.183 4.167 4.350 0.000 0.000 0.192 42 E C 2.288 178.877 176.600 -0.019 0.000 0.984 42 E CA 1.258 57.640 56.400 -0.030 0.000 0.806 42 E CB 0.095 29.779 29.700 -0.027 0.000 0.750 42 E HN 0.229 nan 8.360 nan 0.000 0.458 43 R N -0.418 120.081 120.500 -0.002 0.000 2.090 43 R HA 0.004 4.344 4.340 0.000 0.000 0.228 43 R C 2.447 178.762 176.300 0.024 0.000 1.110 43 R CA 1.175 57.284 56.100 0.014 0.000 0.973 43 R CB -0.269 30.040 30.300 0.015 0.000 0.869 43 R HN 0.255 nan 8.270 nan 0.000 0.440 44 L N 0.650 121.879 121.223 0.009 0.000 2.093 44 L HA -0.153 4.187 4.340 0.000 0.000 0.208 44 L C 2.579 179.392 176.870 -0.096 0.000 1.085 44 L CA 1.261 56.091 54.840 -0.018 0.000 0.755 44 L CB -0.332 41.725 42.059 -0.003 0.000 0.904 44 L HN 0.135 nan 8.230 nan 0.000 0.435 45 K N -0.464 119.863 120.400 -0.121 0.000 2.097 45 K HA -0.244 4.077 4.320 0.000 0.000 0.205 45 K C 2.187 178.646 176.600 -0.235 0.000 1.050 45 K CA 1.375 57.547 56.287 -0.191 0.000 0.938 45 K CB -0.046 32.356 32.500 -0.164 0.000 0.718 45 K HN 0.257 nan 8.250 nan 0.000 0.442 46 H N 0.312 119.233 119.070 -0.247 0.000 2.423 46 H HA 0.022 4.578 4.556 0.000 0.000 0.297 46 H C 1.367 176.470 175.328 -0.376 0.000 1.075 46 H CA 1.587 57.461 56.048 -0.291 0.000 1.342 46 H CB 0.334 30.001 29.762 -0.159 0.000 1.395 46 H HN 0.266 nan 8.280 nan 0.000 0.530 47 Q N -0.683 118.996 119.800 -0.201 0.000 2.403 47 Q HA 0.024 4.364 4.340 0.000 0.000 0.203 47 Q C -0.324 175.619 176.000 -0.096 0.000 0.932 47 Q CA 0.513 56.234 55.803 -0.137 0.000 0.945 47 Q CB 0.295 29.027 28.738 -0.009 0.000 1.045 47 Q HN 0.709 nan 8.270 nan 0.000 0.511 48 H N -2.642 116.371 119.070 -0.095 0.000 2.958 48 H HA -0.207 4.349 4.556 0.000 0.000 0.274 48 H C 0.764 176.054 175.328 -0.063 0.000 1.184 48 H CA 0.768 56.759 56.048 -0.095 0.000 1.143 48 H CB -1.837 27.887 29.762 -0.063 0.000 1.297 48 H HN 0.300 nan 8.280 nan 0.000 0.356 49 I N 0.064 120.631 120.570 -0.005 0.000 2.406 49 I HA -0.037 4.133 4.170 0.000 0.000 0.249 49 I C 1.439 177.516 176.117 -0.067 0.000 1.122 49 I CA 1.240 62.550 61.300 0.016 0.000 1.431 49 I CB 0.134 38.147 38.000 0.021 0.000 1.087 49 I HN 0.290 nan 8.210 nan 0.000 0.424 50 I N -2.270 118.128 120.570 -0.286 0.000 3.108 50 I HA 0.882 5.052 4.170 0.000 0.000 0.312 50 I C -0.096 175.424 176.117 -0.995 0.000 1.095 50 I CA -0.749 60.123 61.300 -0.713 0.000 1.000 50 I CB 1.937 39.687 38.000 -0.417 0.000 1.229 50 I HN -0.113 nan 8.210 nan 0.000 0.454 51 G N 0.671 108.548 108.800 -1.537 0.000 2.721 51 G HA2 0.468 4.428 3.960 0.000 0.000 0.296 51 G HA3 0.468 4.428 3.960 0.000 0.000 0.296 51 G C -0.347 174.332 174.900 -0.367 0.000 1.383 51 G CA -0.009 44.613 45.100 -0.796 0.000 0.788 51 G HN 0.873 nan 8.290 nan 0.000 0.500 52 S N -1.365 114.247 115.700 -0.148 0.000 2.578 52 S HA 0.247 4.717 4.470 0.000 0.000 0.228 52 S C 0.710 175.290 174.600 -0.033 0.000 1.022 52 S CA 0.006 58.143 58.200 -0.105 0.000 0.967 52 S CB 0.065 63.176 63.200 -0.149 0.000 0.914 52 S HN 0.530 nan 8.310 nan 0.000 0.515 53 K N 2.676 123.102 120.400 0.044 0.000 2.491 53 K HA 0.088 4.408 4.320 0.000 0.000 0.279 53 K C -0.476 176.132 176.600 0.014 0.000 1.026 53 K CA -0.072 56.236 56.287 0.035 0.000 1.070 53 K CB 0.268 32.809 32.500 0.069 0.000 0.887 53 K HN 0.155 nan 8.250 nan 0.000 0.481 54 V N 4.651 124.552 119.914 -0.021 0.000 2.506 54 V HA -0.037 4.083 4.120 0.000 0.000 0.296 54 V C 1.487 177.571 176.094 -0.016 0.000 1.004 54 V CA 1.454 63.726 62.300 -0.048 0.000 1.150 54 V CB -0.043 31.740 31.823 -0.067 0.000 0.911 54 V HN 1.171 nan 8.190 nan 0.000 0.476 55 G N 3.623 112.408 108.800 -0.026 0.000 2.159 55 G HA2 -0.292 3.668 3.960 0.000 0.000 0.256 55 G HA3 -0.292 3.668 3.960 0.000 0.000 0.256 55 G C 0.300 175.278 174.900 0.131 0.000 0.977 55 G CA 0.465 45.611 45.100 0.076 0.000 0.652 55 G HN 0.740 nan 8.290 nan 0.000 0.531 56 K N 0.684 121.088 120.400 0.006 0.000 2.234 56 K HA 0.534 4.854 4.320 0.000 0.000 0.282 56 K C 0.425 176.895 176.600 -0.217 0.000 1.039 56 K CA -0.865 55.338 56.287 -0.140 0.000 0.928 56 K CB 0.256 32.651 32.500 -0.174 0.000 1.039 56 K HN 0.047 nan 8.250 nan 0.000 0.470 57 I N 5.394 125.745 120.570 -0.365 0.000 2.331 57 I HA 0.178 4.348 4.170 0.000 0.000 0.292 57 I C -0.588 175.207 176.117 -0.538 0.000 0.998 57 I CA -0.415 60.647 61.300 -0.397 0.000 1.267 57 I CB 0.310 37.987 38.000 -0.538 0.000 1.386 57 I HN 0.554 nan 8.210 nan 0.000 0.476 58 Y N 3.494 123.656 120.300 -0.230 0.000 2.409 58 Y HA 0.521 5.072 4.550 0.001 0.000 0.343 58 Y C 0.679 176.477 175.900 -0.169 0.000 0.973 58 Y CA -0.791 57.207 58.100 -0.169 0.000 1.064 58 Y CB 2.138 40.525 38.460 -0.122 0.000 1.207 58 Y HN 0.569 nan 8.280 nan 0.000 0.452 59 T N -1.137 113.436 114.554 0.031 0.000 2.893 59 T HA 0.799 5.149 4.350 0.000 0.000 0.291 59 T C -0.602 174.144 174.700 0.076 0.000 1.028 59 T CA -0.781 61.343 62.100 0.041 0.000 0.995 59 T CB 2.108 71.015 68.868 0.066 0.000 1.051 59 T HN 0.662 nan 8.240 nan 0.000 0.470 60 T N 0.073 114.675 114.554 0.081 0.000 2.840 60 T HA 0.639 4.989 4.350 0.000 0.000 0.317 60 T C -1.035 173.752 174.700 0.145 0.000 1.401 60 T CA -0.271 61.891 62.100 0.104 0.000 1.028 60 T CB 1.203 70.130 68.868 0.098 0.000 1.317 60 T HN 1.229 nan 8.240 nan 0.000 0.495 61 A N 2.634 125.543 122.820 0.150 0.000 2.450 61 A HA 0.632 4.952 4.320 0.000 0.000 0.255 61 A C -0.867 176.879 177.584 0.269 0.000 1.096 61 A CA -0.048 52.095 52.037 0.177 0.000 0.778 61 A CB -0.412 18.660 19.000 0.120 0.000 1.031 61 A HN 0.725 nan 8.150 nan 0.000 0.494 62 F N 2.148 122.159 119.950 0.101 0.000 2.539 62 F HA 0.375 4.902 4.527 0.000 0.000 0.328 62 F C -1.122 174.770 175.800 0.154 0.000 1.148 62 F CA -1.136 56.923 58.000 0.098 0.000 0.940 62 F CB 1.784 40.824 39.000 0.066 0.000 1.194 62 F HN 0.524 nan 8.300 nan 0.000 0.438 63 D N 4.740 124.943 120.400 -0.329 0.000 2.313 63 D HA 0.344 4.984 4.640 0.000 0.000 0.239 63 D C -0.934 175.123 176.300 -0.405 0.000 1.142 63 D CA 0.375 54.244 54.000 -0.219 0.000 0.847 63 D CB 1.998 42.719 40.800 -0.133 0.000 1.082 63 D HN 0.310 nan 8.370 nan 0.000 0.480 64 V N 4.541 124.400 119.914 -0.093 0.000 2.443 64 V HA 0.267 4.387 4.120 0.000 0.000 0.293 64 V C -0.022 176.133 176.094 0.102 0.000 1.021 64 V CA -0.065 62.217 62.300 -0.029 0.000 0.848 64 V CB 0.431 32.301 31.823 0.079 0.000 0.998 64 V HN 0.766 nan 8.190 nan 0.000 0.424 65 Q N 3.095 122.918 119.800 0.040 0.000 1.437 65 Q HA -0.263 4.077 4.340 0.000 0.000 0.341 65 Q C 0.612 176.644 176.000 0.053 0.000 0.937 65 Q CA 1.618 57.451 55.803 0.050 0.000 0.776 65 Q CB -1.132 27.650 28.738 0.073 0.000 3.953 65 Q HN 0.857 nan 8.270 nan 0.000 0.583 66 D N 0.275 120.716 120.400 0.068 0.000 2.194 66 D HA -0.042 4.598 4.640 0.000 0.000 0.204 66 D C 0.338 176.674 176.300 0.061 0.000 0.964 66 D CA 1.092 55.123 54.000 0.052 0.000 0.846 66 D CB 0.315 41.142 40.800 0.045 0.000 0.962 66 D HN 0.229 nan 8.370 nan 0.000 0.490 67 Q N -0.256 119.609 119.800 0.108 0.000 2.214 67 Q HA 0.269 4.609 4.340 0.000 0.000 0.251 67 Q C -0.989 175.075 176.000 0.107 0.000 0.936 67 Q CA -0.364 55.482 55.803 0.073 0.000 0.894 67 Q CB 1.704 30.464 28.738 0.036 0.000 1.252 67 Q HN -0.111 nan 8.270 nan 0.000 0.448 68 T N 2.724 117.285 114.554 0.012 0.000 2.767 68 T HA 0.386 4.736 4.350 0.000 0.000 0.284 68 T C -1.223 173.482 174.700 0.008 0.000 0.973 68 T CA -0.209 61.930 62.100 0.065 0.000 0.996 68 T CB 0.180 69.072 68.868 0.039 0.000 0.927 68 T HN 0.316 nan 8.240 nan 0.000 0.456 69 Y N 1.293 121.676 120.300 0.139 0.000 2.457 69 Y HA 0.478 5.028 4.550 0.000 0.000 0.333 69 Y C 0.802 176.795 175.900 0.155 0.000 1.119 69 Y CA -1.258 56.940 58.100 0.163 0.000 1.143 69 Y CB 1.279 39.862 38.460 0.204 0.000 1.230 69 Y HN 0.419 nan 8.280 nan 0.000 0.469 70 R N 3.158 123.819 120.500 0.268 0.000 2.220 70 R HA 0.326 4.666 4.340 0.000 0.000 0.340 70 R C -1.465 174.947 176.300 0.186 0.000 1.076 70 R CA -0.637 55.581 56.100 0.196 0.000 0.920 70 R CB 0.008 30.395 30.300 0.144 0.000 1.062 70 R HN 0.606 nan 8.270 nan 0.000 0.469 71 L N 6.742 128.049 121.223 0.141 0.000 2.276 71 L HA 0.411 4.751 4.340 0.000 0.000 0.286 71 L C -0.862 176.012 176.870 0.008 0.000 1.061 71 L CA -0.079 54.767 54.840 0.010 0.000 0.807 71 L CB 1.150 43.121 42.059 -0.146 0.000 1.177 71 L HN 0.587 nan 8.230 nan 0.000 0.429 72 I N 4.674 125.243 120.570 -0.002 0.000 2.355 72 I HA 0.320 4.490 4.170 0.000 0.000 0.288 72 I C -0.155 175.934 176.117 -0.046 0.000 0.999 72 I CA -0.240 61.061 61.300 0.002 0.000 1.163 72 I CB 1.654 39.706 38.000 0.087 0.000 1.316 72 I HN 0.523 nan 8.210 nan 0.000 0.454 73 T N 5.860 120.378 114.554 -0.061 0.000 2.797 73 T HA 0.452 4.802 4.350 0.000 0.000 0.279 73 T C -0.837 173.843 174.700 -0.032 0.000 0.991 73 T CA -0.399 61.662 62.100 -0.065 0.000 0.979 73 T CB 1.957 70.786 68.868 -0.065 0.000 0.943 73 T HN 0.280 nan 8.240 nan 0.000 0.444 74 V N 3.629 123.496 119.914 -0.079 0.000 2.487 74 V HA 0.807 4.927 4.120 0.000 0.000 0.298 74 V C 0.430 176.447 176.094 -0.128 0.000 1.028 74 V CA -0.418 61.835 62.300 -0.078 0.000 0.860 74 V CB 1.400 33.176 31.823 -0.079 0.000 0.991 74 V HN 0.974 nan 8.190 nan 0.000 0.427 75 G N 5.119 113.892 108.800 -0.044 0.000 2.442 75 G HA2 0.417 4.377 3.960 0.000 0.000 0.249 75 G HA3 0.417 4.377 3.960 0.000 0.000 0.249 75 G C 0.279 175.092 174.900 -0.145 0.000 1.263 75 G CA -0.321 44.736 45.100 -0.072 0.000 0.846 75 G HN 0.864 nan 8.290 nan 0.000 0.555 76 L N 1.776 122.894 121.223 -0.175 0.000 2.701 76 L HA 0.332 4.672 4.340 0.000 0.000 0.238 76 L C 1.678 178.472 176.870 -0.128 0.000 1.106 76 L CA 0.379 55.110 54.840 -0.182 0.000 0.898 76 L CB -0.500 41.421 42.059 -0.230 0.000 1.188 76 L HN 0.965 nan 8.230 nan 0.000 0.508 77 G N 1.344 110.078 108.800 -0.111 0.000 2.598 77 G HA2 -0.309 3.652 3.960 0.000 0.000 0.244 77 G HA3 -0.309 3.652 3.960 0.000 0.000 0.244 77 G C -0.183 174.662 174.900 -0.091 0.000 1.302 77 G CA -0.283 44.762 45.100 -0.092 0.000 0.903 77 G HN 0.244 nan 8.290 nan 0.000 0.575 78 N N 0.831 119.486 118.700 -0.074 0.000 2.442 78 N HA 0.259 4.999 4.740 0.000 0.000 0.265 78 N C 1.803 177.270 175.510 -0.072 0.000 1.138 78 N CA 0.004 53.020 53.050 -0.057 0.000 0.956 78 N CB 0.813 39.274 38.487 -0.043 0.000 1.067 78 N HN 0.473 nan 8.380 nan 0.000 0.474 79 L N 3.643 124.828 121.223 -0.063 0.000 2.275 79 L HA -0.107 4.233 4.340 0.000 0.000 0.215 79 L C 2.057 178.799 176.870 -0.214 0.000 1.119 79 L CA 0.950 55.757 54.840 -0.056 0.000 0.790 79 L CB -0.050 42.061 42.059 0.086 0.000 0.919 79 L HN 0.518 nan 8.230 nan 0.000 0.443 80 K N -0.296 119.882 120.400 -0.371 0.000 2.057 80 K HA -0.090 4.230 4.320 0.000 0.000 0.206 80 K C 1.257 177.725 176.600 -0.220 0.000 1.050 80 K CA 1.708 57.706 56.287 -0.481 0.000 0.935 80 K CB -0.196 32.064 32.500 -0.399 0.000 0.715 80 K HN 0.334 nan 8.250 nan 0.000 0.439 81 T N -0.758 113.716 114.554 -0.134 0.000 3.221 81 T HA 0.242 4.592 4.350 0.000 0.000 0.246 81 T C -0.175 174.495 174.700 -0.049 0.000 0.952 81 T CA -0.641 61.415 62.100 -0.073 0.000 0.994 81 T CB -0.048 68.787 68.868 -0.055 0.000 1.127 81 T HN -0.027 nan 8.240 nan 0.000 0.549 82 R N 2.278 122.752 120.500 -0.043 0.000 2.215 82 R HA 0.439 4.780 4.340 0.000 0.000 0.337 82 R C 0.293 176.597 176.300 0.007 0.000 1.010 82 R CA -0.246 55.838 56.100 -0.026 0.000 0.871 82 R CB 0.578 30.864 30.300 -0.024 0.000 1.134 82 R HN 0.577 nan 8.270 nan 0.000 0.477 83 S N 2.962 118.667 115.700 0.008 0.000 2.655 83 S HA -0.006 4.464 4.470 0.000 0.000 0.265 83 S C 0.921 175.568 174.600 0.079 0.000 1.240 83 S CA -0.619 57.612 58.200 0.051 0.000 0.986 83 S CB 0.532 63.761 63.200 0.047 0.000 0.985 83 S HN 0.696 nan 8.310 nan 0.000 0.562 84 Y N 0.504 120.808 120.300 0.007 0.000 2.242 84 Y HA -0.104 4.446 4.550 0.000 0.000 0.291 84 Y C 2.798 178.698 175.900 0.001 0.000 1.137 84 Y CA 2.086 60.197 58.100 0.018 0.000 1.181 84 Y CB -0.439 38.036 38.460 0.025 0.000 0.989 84 Y HN 0.877 nan 8.280 nan 0.000 0.527 85 Q N 0.055 119.852 119.800 -0.006 0.000 2.096 85 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 85 Q C 1.582 177.409 176.000 -0.288 0.000 0.982 85 Q CA 2.028 57.758 55.803 -0.122 0.000 0.850 85 Q CB -0.151 28.587 28.738 -0.001 0.000 0.901 85 Q HN 0.481 nan 8.270 nan 0.000 0.422 86 D N 0.147 120.430 120.400 -0.194 0.000 2.123 86 D HA -0.195 4.445 4.640 0.000 0.000 0.196 86 D C 1.945 178.088 176.300 -0.261 0.000 0.992 86 D CA 1.442 55.311 54.000 -0.219 0.000 0.833 86 D CB -0.234 40.491 40.800 -0.126 0.000 0.954 86 D HN 0.386 nan 8.370 nan 0.000 0.455 87 M N 0.006 119.477 119.600 -0.215 0.000 2.117 87 M HA -0.125 4.355 4.480 0.000 0.000 0.262 87 M C 2.332 178.540 176.300 -0.154 0.000 1.065 87 M CA 1.044 56.245 55.300 -0.164 0.000 1.114 87 M CB -0.206 32.360 32.600 -0.057 0.000 1.361 87 M HN -0.004 nan 8.290 nan 0.000 0.408 88 L N -0.273 120.761 121.223 -0.314 0.000 2.093 88 L HA -0.207 4.134 4.340 0.000 0.000 0.208 88 L C 2.573 179.240 176.870 -0.339 0.000 1.085 88 L CA 1.235 55.931 54.840 -0.239 0.000 0.755 88 L CB -0.636 41.268 42.059 -0.257 0.000 0.904 88 L HN 0.314 nan 8.230 nan 0.000 0.435 89 K N 0.689 120.671 120.400 -0.697 0.000 2.097 89 K HA -0.138 4.182 4.320 0.000 0.000 0.205 89 K C 2.085 178.403 176.600 -0.469 0.000 1.050 89 K CA 1.122 56.896 56.287 -0.856 0.000 0.938 89 K CB 0.018 32.006 32.500 -0.853 0.000 0.718 89 K HN 0.184 nan 8.250 nan 0.000 0.442 90 I N -0.501 119.867 120.570 -0.336 0.000 2.133 90 I HA -0.271 3.899 4.170 0.000 0.000 0.238 90 I C 1.948 177.907 176.117 -0.263 0.000 1.074 90 I CA 1.512 62.633 61.300 -0.298 0.000 1.342 90 I CB -0.304 37.456 38.000 -0.399 0.000 1.053 90 I HN 0.307 nan 8.210 nan 0.000 0.404 91 W N 0.676 121.899 121.300 -0.129 0.000 2.388 91 W HA -0.071 4.590 4.660 0.000 0.000 0.294 91 W C 2.591 179.057 176.519 -0.089 0.000 1.212 91 W CA 0.857 58.079 57.345 -0.206 0.000 1.271 91 W CB -0.866 28.574 29.460 -0.034 0.000 1.126 91 W HN 0.126 nan 8.180 nan 0.000 0.535 92 G N -0.171 108.761 108.800 0.220 0.000 2.480 92 G HA2 -0.300 3.660 3.960 0.000 0.000 0.216 92 G HA3 -0.300 3.660 3.960 0.000 0.000 0.216 92 G C 0.954 176.014 174.900 0.266 0.000 1.200 92 G CA 1.453 46.704 45.100 0.251 0.000 0.782 92 G HN 0.394 nan 8.290 nan 0.000 0.554 93 H N -0.714 118.446 119.070 0.149 0.000 2.421 93 H HA -0.007 4.549 4.556 0.000 0.000 0.298 93 H C 2.437 177.829 175.328 0.106 0.000 1.087 93 H CA 0.615 56.734 56.048 0.118 0.000 1.330 93 H CB 0.090 29.881 29.762 0.050 0.000 1.388 93 H HN 0.284 nan 8.280 nan 0.000 0.526 94 L N 0.199 121.504 121.223 0.137 0.000 1.976 94 L HA -0.166 4.174 4.340 0.000 0.000 0.209 94 L C 1.628 178.580 176.870 0.137 0.000 1.071 94 L CA 1.608 56.469 54.840 0.036 0.000 0.746 94 L CB -0.614 41.331 42.059 -0.191 0.000 0.890 94 L HN 0.075 nan 8.230 nan 0.000 0.432 95 F N -0.078 120.031 119.950 0.265 0.000 2.216 95 F HA -0.154 4.374 4.527 0.000 0.000 0.300 95 F C 2.618 178.526 175.800 0.179 0.000 1.085 95 F CA 1.198 59.319 58.000 0.202 0.000 1.326 95 F CB -0.975 38.132 39.000 0.178 0.000 1.027 95 F HN 0.257 nan 8.300 nan 0.000 0.497 96 Q N -1.402 118.622 119.800 0.374 0.000 2.079 96 Q HA -0.238 4.102 4.340 0.000 0.000 0.200 96 Q C 2.079 178.230 176.000 0.251 0.000 0.974 96 Q CA 1.683 57.656 55.803 0.284 0.000 0.840 96 Q CB -0.491 28.417 28.738 0.284 0.000 0.898 96 Q HN 0.509 nan 8.270 nan 0.000 0.430 97 Y N 1.003 121.394 120.300 0.152 0.000 2.163 97 Y HA -0.235 4.315 4.550 0.000 0.000 0.288 97 Y C 1.898 177.877 175.900 0.132 0.000 1.136 97 Y CA 1.099 59.265 58.100 0.110 0.000 1.147 97 Y CB -0.022 38.481 38.460 0.072 0.000 0.987 97 Y HN 0.045 nan 8.280 nan 0.000 0.509 98 I N 0.516 121.225 120.570 0.231 0.000 2.163 98 I HA -0.308 3.862 4.170 0.000 0.000 0.243 98 I C 2.206 178.404 176.117 0.135 0.000 1.085 98 I CA 1.555 62.958 61.300 0.172 0.000 1.347 98 I CB -1.208 36.955 38.000 0.272 0.000 1.044 98 I HN 0.241 nan 8.210 nan 0.000 0.408 99 K N 0.834 121.335 120.400 0.169 0.000 2.062 99 K HA -0.050 4.271 4.320 0.000 0.000 0.205 99 K C 2.228 178.965 176.600 0.229 0.000 1.051 99 K CA 1.563 57.982 56.287 0.219 0.000 0.941 99 K CB -0.484 32.083 32.500 0.111 0.000 0.719 99 K HN 0.461 nan 8.250 nan 0.000 0.440 100 S N 1.009 116.764 115.700 0.091 0.000 2.447 100 S HA -0.048 4.423 4.470 0.000 0.000 0.233 100 S C 1.409 175.981 174.600 -0.047 0.000 1.006 100 S CA 0.780 59.000 58.200 0.033 0.000 0.957 100 S CB 0.018 63.219 63.200 0.001 0.000 0.773 100 S HN 0.156 nan 8.310 nan 0.000 0.507 101 E N 0.403 120.516 120.200 -0.145 0.000 2.479 101 E HA 0.067 4.417 4.350 0.000 0.000 0.193 101 E C -0.152 176.428 176.600 -0.034 0.000 1.049 101 E CA 0.064 56.354 56.400 -0.184 0.000 0.870 101 E CB -0.440 29.008 29.700 -0.420 0.000 0.944 101 E HN 0.801 nan 8.360 nan 0.000 0.492 102 H N -0.125 118.879 119.070 -0.111 0.000 2.713 102 H HA -0.180 4.376 4.556 0.000 0.000 0.311 102 H C -0.546 174.641 175.328 -0.236 0.000 1.175 102 H CA 0.188 56.036 56.048 -0.334 0.000 1.143 102 H CB -1.893 27.592 29.762 -0.461 0.000 1.434 102 H HN 0.122 nan 8.280 nan 0.000 0.418 103 I N 0.852 121.399 120.570 -0.037 0.000 2.416 103 I HA 0.025 4.196 4.170 0.000 0.000 0.288 103 I C 1.400 177.533 176.117 0.027 0.000 1.051 103 I CA 0.435 61.733 61.300 -0.003 0.000 1.375 103 I CB 1.126 39.156 38.000 0.050 0.000 1.407 103 I HN 0.453 nan 8.210 nan 0.000 0.516 104 E N 3.344 123.529 120.200 -0.025 0.000 2.372 104 E HA 0.107 4.458 4.350 0.000 0.000 0.201 104 E C -0.508 176.085 176.600 -0.011 0.000 0.938 104 E CA 0.339 56.740 56.400 0.001 0.000 0.944 104 E CB 0.656 30.330 29.700 -0.043 0.000 0.937 104 E HN 0.573 nan 8.360 nan 0.000 0.495 105 D N 0.429 120.812 120.400 -0.029 0.000 2.788 105 D HA 0.227 4.868 4.640 0.000 0.000 0.247 105 D C -0.987 175.264 176.300 -0.081 0.000 1.236 105 D CA 0.027 53.989 54.000 -0.065 0.000 0.898 105 D CB 2.377 43.132 40.800 -0.075 0.000 1.401 105 D HN -0.105 nan 8.370 nan 0.000 0.549 106 T N 1.039 115.528 114.554 -0.108 0.000 2.889 106 T HA 0.410 4.760 4.350 0.000 0.000 0.315 106 T C -1.538 173.096 174.700 -0.110 0.000 1.291 106 T CA -0.477 61.571 62.100 -0.087 0.000 1.028 106 T CB 0.782 69.671 68.868 0.035 0.000 1.235 106 T HN 0.097 nan 8.240 nan 0.000 0.491 107 Y N 2.139 122.502 120.300 0.105 0.000 2.301 107 Y HA 0.698 5.249 4.550 0.000 0.000 0.325 107 Y C 0.086 176.034 175.900 0.080 0.000 1.203 107 Y CA -1.091 57.069 58.100 0.100 0.000 1.255 107 Y CB 1.145 39.662 38.460 0.094 0.000 1.232 107 Y HN 0.421 nan 8.280 nan 0.000 0.501 108 L N 4.063 125.461 121.223 0.291 0.000 2.406 108 L HA 0.458 4.799 4.340 0.000 0.000 0.270 108 L C -1.649 175.368 176.870 0.246 0.000 0.982 108 L CA -0.909 54.074 54.840 0.239 0.000 0.843 108 L CB 1.017 43.206 42.059 0.216 0.000 1.225 108 L HN 0.459 nan 8.230 nan 0.000 0.412 109 L N 5.907 127.273 121.223 0.238 0.000 2.404 109 L HA 0.197 4.537 4.340 0.000 0.000 0.277 109 L C 1.349 178.416 176.870 0.329 0.000 1.184 109 L CA 0.290 55.262 54.840 0.219 0.000 1.013 109 L CB 0.609 42.742 42.059 0.123 0.000 1.318 109 L HN 0.803 nan 8.230 nan 0.000 0.435 110 M N 0.656 120.431 119.600 0.293 0.000 2.279 110 M HA -0.133 4.347 4.480 0.000 0.000 0.264 110 M C 1.362 177.858 176.300 0.328 0.000 1.062 110 M CA 1.451 56.953 55.300 0.336 0.000 1.099 110 M CB -0.257 32.477 32.600 0.222 0.000 1.394 110 M HN 0.474 nan 8.290 nan 0.000 0.426 111 D N -0.689 119.837 120.400 0.211 0.000 2.263 111 D HA -0.098 4.542 4.640 0.000 0.000 0.208 111 D C 2.019 178.385 176.300 0.110 0.000 0.971 111 D CA 1.536 55.619 54.000 0.139 0.000 0.867 111 D CB -0.338 40.514 40.800 0.086 0.000 0.929 111 D HN 0.574 nan 8.370 nan 0.000 0.492 112 S N -0.930 114.834 115.700 0.107 0.000 2.522 112 S HA -0.027 4.443 4.470 0.000 0.000 0.227 112 S C 1.586 176.068 174.600 -0.198 0.000 0.986 112 S CA 0.120 58.278 58.200 -0.070 0.000 0.929 112 S CB -0.398 62.698 63.200 -0.174 0.000 0.769 112 S HN 0.118 nan 8.310 nan 0.000 0.529 113 F N 1.259 121.208 119.950 -0.002 0.000 2.656 113 F HA 0.503 5.030 4.527 0.000 0.000 0.291 113 F C 0.677 176.496 175.800 0.031 0.000 1.122 113 F CA -0.458 57.527 58.000 -0.024 0.000 1.427 113 F CB 0.124 39.138 39.000 0.022 0.000 1.125 113 F HN 0.105 nan 8.300 nan 0.000 0.583 114 I N 0.592 121.289 120.570 0.211 0.000 2.331 114 I HA 0.237 4.407 4.170 0.000 0.000 0.292 114 I C 0.219 176.379 176.117 0.072 0.000 0.998 114 I CA -0.478 60.907 61.300 0.140 0.000 1.267 114 I CB 1.055 39.129 38.000 0.123 0.000 1.386 114 I HN -0.082 nan 8.210 nan 0.000 0.476 115 S N 4.276 120.017 115.700 0.067 0.000 2.664 115 S HA 0.396 4.866 4.470 0.000 0.000 0.304 115 S C 0.660 175.225 174.600 -0.058 0.000 1.099 115 S CA -0.997 57.220 58.200 0.028 0.000 1.003 115 S CB 1.721 65.022 63.200 0.167 0.000 1.092 115 S HN 0.751 nan 8.310 nan 0.000 0.525 116 K N -0.390 119.865 120.400 -0.242 0.000 2.362 116 K HA -0.084 4.237 4.320 0.000 0.000 0.200 116 K C 0.680 177.111 176.600 -0.281 0.000 1.046 116 K CA 1.226 57.333 56.287 -0.300 0.000 0.952 116 K CB -0.613 31.647 32.500 -0.400 0.000 0.753 116 K HN 0.669 nan 8.250 nan 0.000 0.466 117 Y N 1.740 122.044 120.300 0.007 0.000 2.365 117 Y HA 0.095 4.646 4.550 0.000 0.000 0.293 117 Y C 0.541 176.447 175.900 0.010 0.000 1.119 117 Y CA -0.039 58.066 58.100 0.007 0.000 1.203 117 Y CB 0.001 38.466 38.460 0.007 0.000 1.026 117 Y HN 0.032 nan 8.280 nan 0.000 0.549 118 D N 0.436 120.928 120.400 0.153 0.000 2.193 118 D HA 0.095 4.735 4.640 0.000 0.000 0.249 118 D C -0.501 175.828 176.300 0.049 0.000 1.034 118 D CA -0.512 53.551 54.000 0.105 0.000 0.902 118 D CB 1.196 42.065 40.800 0.115 0.000 1.182 118 D HN 0.106 nan 8.370 nan 0.000 0.436 119 Q N 1.438 121.256 119.800 0.030 0.000 2.293 119 Q HA 0.062 4.403 4.340 0.000 0.000 0.263 119 Q C 0.959 176.927 176.000 -0.052 0.000 1.002 119 Q CA -0.493 55.297 55.803 -0.021 0.000 0.910 119 Q CB 0.895 29.613 28.738 -0.033 0.000 1.185 119 Q HN 0.378 nan 8.270 nan 0.000 0.401 120 L N 3.856 125.021 121.223 -0.097 0.000 2.081 120 L HA -0.257 4.083 4.340 0.000 0.000 0.212 120 L C 2.025 178.734 176.870 -0.269 0.000 1.080 120 L CA 2.687 57.447 54.840 -0.134 0.000 0.754 120 L CB -0.570 41.403 42.059 -0.143 0.000 0.893 120 L HN 0.874 nan 8.230 nan 0.000 0.433 121 S N -2.067 113.354 115.700 -0.466 0.000 2.447 121 S HA -0.132 4.338 4.470 0.000 0.000 0.233 121 S C 1.579 176.033 174.600 -0.243 0.000 1.006 121 S CA 1.005 58.776 58.200 -0.715 0.000 0.957 121 S CB -0.602 62.092 63.200 -0.844 0.000 0.773 121 S HN 0.517 nan 8.310 nan 0.000 0.507 122 D N 1.460 121.809 120.400 -0.084 0.000 2.162 122 D HA 0.075 4.715 4.640 0.000 0.000 0.203 122 D C 2.083 178.483 176.300 0.167 0.000 0.967 122 D CA 0.654 54.706 54.000 0.088 0.000 0.840 122 D CB -0.383 40.494 40.800 0.127 0.000 0.972 122 D HN 0.337 nan 8.370 nan 0.000 0.482 123 V N 0.987 120.979 119.914 0.130 0.000 2.307 123 V HA -0.157 3.963 4.120 0.000 0.000 0.245 123 V C 2.505 178.687 176.094 0.146 0.000 1.045 123 V CA 1.115 63.565 62.300 0.250 0.000 1.024 123 V CB -0.420 31.564 31.823 0.268 0.000 0.651 123 V HN 0.183 nan 8.190 nan 0.000 0.449 124 L N -1.273 119.948 121.223 -0.004 0.000 2.217 124 L HA -0.131 4.209 4.340 0.000 0.000 0.211 124 L C 2.419 179.204 176.870 -0.143 0.000 1.107 124 L CA 1.161 55.925 54.840 -0.127 0.000 0.783 124 L CB -0.482 41.533 42.059 -0.073 0.000 0.919 124 L HN 0.347 nan 8.230 nan 0.000 0.442 125 M N 0.384 119.971 119.600 -0.022 0.000 2.067 125 M HA -0.136 4.344 4.480 0.000 0.000 0.260 125 M C 2.380 178.681 176.300 0.002 0.000 1.069 125 M CA 2.150 57.468 55.300 0.031 0.000 1.117 125 M CB -0.387 32.283 32.600 0.118 0.000 1.334 125 M HN 0.178 nan 8.290 nan 0.000 0.407 126 A N -1.000 121.851 122.820 0.052 0.000 1.908 126 A HA -0.227 4.093 4.320 0.000 0.000 0.218 126 A C 2.472 179.930 177.584 -0.210 0.000 1.181 126 A CA 1.886 53.934 52.037 0.018 0.000 0.627 126 A CB -1.771 17.295 19.000 0.110 0.000 0.818 126 A HN 0.750 nan 8.150 nan 0.000 0.445 127 C N -0.652 118.226 119.300 -0.703 0.000 2.413 127 C HA -0.019 4.441 4.460 0.000 0.000 0.276 127 C C 2.952 177.670 174.990 -0.453 0.000 1.236 127 C CA 1.324 59.629 59.018 -1.189 0.000 1.735 127 C CB -1.570 25.231 27.740 -1.564 0.000 2.031 127 C HN 0.618 nan 8.230 nan 0.000 0.474 128 G N 0.204 108.768 108.800 -0.393 0.000 2.404 128 G HA2 -0.119 3.842 3.960 0.000 0.000 0.215 128 G HA3 -0.119 3.842 3.960 0.000 0.000 0.215 128 G C 1.521 176.330 174.900 -0.152 0.000 1.174 128 G CA 1.157 46.072 45.100 -0.309 0.000 0.780 128 G HN 0.591 nan 8.290 nan 0.000 0.537 129 I N 0.308 120.832 120.570 -0.077 0.000 2.142 129 I HA -0.177 3.994 4.170 0.000 0.000 0.240 129 I C 2.910 179.041 176.117 0.024 0.000 1.078 129 I CA 1.024 62.319 61.300 -0.008 0.000 1.343 129 I CB -0.184 37.842 38.000 0.043 0.000 1.046 129 I HN 0.102 nan 8.210 nan 0.000 0.405 130 Q N 0.491 120.340 119.800 0.082 0.000 2.291 130 Q HA -0.127 4.213 4.340 0.000 0.000 0.205 130 Q C 2.401 178.499 176.000 0.164 0.000 0.970 130 Q CA 1.675 57.605 55.803 0.212 0.000 0.876 130 Q CB -0.484 28.488 28.738 0.391 0.000 0.935 130 Q HN 0.642 nan 8.270 nan 0.000 0.455 131 S N 0.019 115.638 115.700 -0.135 0.000 2.442 131 S HA -0.097 4.373 4.470 0.000 0.000 0.236 131 S C 1.496 175.960 174.600 -0.227 0.000 1.007 131 S CA 0.867 58.721 58.200 -0.577 0.000 0.965 131 S CB 0.143 62.969 63.200 -0.624 0.000 0.773 131 S HN 0.229 nan 8.310 nan 0.000 0.504 132 E N 0.818 120.973 120.200 -0.075 0.000 2.306 132 E HA 0.185 4.536 4.350 0.000 0.000 0.201 132 E C 2.173 178.812 176.600 0.066 0.000 0.874 132 E CA 0.153 56.549 56.400 -0.007 0.000 0.972 132 E CB -0.293 29.404 29.700 -0.005 0.000 0.957 132 E HN 0.550 nan 8.360 nan 0.000 0.492 133 R N 1.091 121.630 120.500 0.065 0.000 2.073 133 R HA 0.026 4.366 4.340 0.000 0.000 0.229 133 R C 2.114 178.499 176.300 0.142 0.000 1.120 133 R CA 1.346 57.493 56.100 0.078 0.000 0.967 133 R CB -0.072 30.260 30.300 0.053 0.000 0.862 133 R HN 0.081 nan 8.270 nan 0.000 0.436 134 A N -0.115 122.809 122.820 0.173 0.000 2.014 134 A HA -0.081 4.239 4.320 0.000 0.000 0.218 134 A C 1.838 179.547 177.584 0.210 0.000 1.163 134 A CA 1.576 53.741 52.037 0.214 0.000 0.652 134 A CB -0.376 18.796 19.000 0.285 0.000 0.808 134 A HN 0.570 nan 8.150 nan 0.000 0.449 135 T N -4.232 110.429 114.554 0.179 0.000 3.122 135 T HA 0.197 4.548 4.350 0.000 0.000 0.250 135 T C 0.317 175.093 174.700 0.127 0.000 1.067 135 T CA -0.405 61.774 62.100 0.132 0.000 0.966 135 T CB -0.647 68.256 68.868 0.059 0.000 1.002 135 T HN 0.297 nan 8.240 nan 0.000 0.542 136 Y N 3.733 124.065 120.300 0.054 0.000 2.610 136 Y HA 0.315 4.865 4.550 0.000 0.000 0.332 136 Y C 0.220 176.172 175.900 0.087 0.000 1.201 136 Y CA -0.615 57.523 58.100 0.062 0.000 1.465 136 Y CB 0.448 38.948 38.460 0.067 0.000 1.283 136 Y HN 0.504 nan 8.280 nan 0.000 0.563 137 E N 5.474 125.301 120.200 -0.621 0.000 2.343 137 E HA 0.284 4.634 4.350 0.000 0.000 0.278 137 E C -2.125 174.163 176.600 -0.520 0.000 0.910 137 E CA -0.883 55.239 56.400 -0.463 0.000 0.757 137 E CB 1.421 31.021 29.700 -0.167 0.000 1.218 137 E HN 0.562 nan 8.360 nan 0.000 0.435 138 F N 3.751 123.487 119.950 -0.357 0.000 2.319 138 F HA 0.259 4.786 4.527 0.000 0.000 0.356 138 F C -0.412 175.433 175.800 0.076 0.000 1.100 138 F CA -0.716 57.255 58.000 -0.048 0.000 1.220 138 F CB 0.743 39.785 39.000 0.070 0.000 1.506 138 F HN 0.522 nan 8.300 nan 0.000 0.512 139 D N 0.338 120.627 120.400 -0.184 0.000 2.501 139 D HA 0.029 4.669 4.640 0.000 0.000 0.226 139 D C 0.914 177.028 176.300 -0.311 0.000 1.198 139 D CA 0.013 53.908 54.000 -0.176 0.000 0.830 139 D CB -0.732 39.971 40.800 -0.162 0.000 1.014 139 D HN 0.465 nan 8.370 nan 0.000 0.496 140 H N -0.546 118.203 119.070 -0.535 0.000 2.491 140 H HA 0.023 4.579 4.556 0.000 0.000 0.290 140 H C 0.359 175.349 175.328 -0.564 0.000 1.050 140 H CA 1.192 56.879 56.048 -0.602 0.000 1.309 140 H CB -0.100 29.137 29.762 -0.875 0.000 1.392 140 H HN 0.238 nan 8.280 nan 0.000 0.554 141 Y N 0.126 120.378 120.300 -0.080 0.000 2.507 141 Y HA 0.193 4.744 4.550 0.001 0.000 0.254 141 Y C 0.343 176.233 175.900 -0.016 0.000 1.171 141 Y CA -0.383 57.709 58.100 -0.015 0.000 1.238 141 Y CB 0.559 39.047 38.460 0.047 0.000 1.148 141 Y HN -0.129 nan 8.280 nan 0.000 0.525 142 K N 0.113 120.542 120.400 0.048 0.000 2.205 142 K HA 0.238 4.559 4.320 0.000 0.000 0.279 142 K C 0.799 177.387 176.600 -0.020 0.000 1.027 142 K CA -0.025 56.274 56.287 0.020 0.000 0.932 142 K CB 1.877 34.375 32.500 -0.003 0.000 1.032 142 K HN 0.027 nan 8.250 nan 0.000 0.466 143 S N 0.802 116.499 115.700 -0.005 0.000 2.406 143 S HA -0.098 4.372 4.470 0.000 0.000 0.228 143 S C 1.200 175.782 174.600 -0.030 0.000 1.020 143 S CA 0.988 59.176 58.200 -0.019 0.000 0.965 143 S CB 0.064 63.261 63.200 -0.006 0.000 0.798 143 S HN 0.714 nan 8.310 nan 0.000 0.488 144 S N 2.302 117.987 115.700 -0.025 0.000 2.704 144 S HA 0.232 4.702 4.470 0.000 0.000 0.241 144 S C -0.142 174.434 174.600 -0.040 0.000 1.264 144 S CA -0.879 57.303 58.200 -0.029 0.000 1.236 144 S CB -0.682 62.506 63.200 -0.019 0.000 0.928 144 S HN 0.462 nan 8.310 nan 0.000 0.492 145 K N 1.683 122.047 120.400 -0.060 0.000 2.297 145 K HA 0.298 4.618 4.320 0.000 0.000 0.286 145 K C 0.007 176.567 176.600 -0.066 0.000 1.053 145 K CA -0.806 55.432 56.287 -0.082 0.000 0.940 145 K CB 0.709 33.123 32.500 -0.144 0.000 1.019 145 K HN 0.414 nan 8.250 nan 0.000 0.475 146 K N 1.710 122.084 120.400 -0.043 0.000 2.237 146 K HA 0.299 4.619 4.320 0.000 0.000 0.270 146 K C -0.281 176.322 176.600 0.005 0.000 1.015 146 K CA -0.677 55.605 56.287 -0.009 0.000 0.949 146 K CB 0.892 33.409 32.500 0.029 0.000 0.976 146 K HN 0.631 nan 8.250 nan 0.000 0.472 147 A N 3.662 126.501 122.820 0.032 0.000 2.488 147 A HA 0.219 4.539 4.320 0.000 0.000 0.249 147 A C -1.795 175.867 177.584 0.128 0.000 1.083 147 A CA -1.238 50.827 52.037 0.046 0.000 0.768 147 A CB -0.641 18.385 19.000 0.044 0.000 1.017 147 A HN 0.702 nan 8.150 nan 0.000 0.496 148 P HA 0.398 nan 4.420 nan 0.000 0.271 148 P C -0.926 176.438 177.300 0.107 0.000 1.216 148 P CA 0.245 63.361 63.100 0.026 0.000 0.771 148 P CB 0.328 31.987 31.700 -0.069 0.000 0.864 149 F N 0.079 119.989 119.950 -0.067 0.000 2.577 149 F HA 0.654 5.181 4.527 0.000 0.000 0.318 149 F C -0.526 175.204 175.800 -0.117 0.000 1.065 149 F CA -1.420 56.520 58.000 -0.099 0.000 0.929 149 F CB 1.573 40.468 39.000 -0.176 0.000 1.237 149 F HN -0.071 nan 8.300 nan 0.000 0.468 150 K N 1.926 122.318 120.400 -0.014 0.000 2.183 150 K HA 0.380 4.700 4.320 0.000 0.000 0.274 150 K C -0.888 175.695 176.600 -0.027 0.000 1.009 150 K CA -0.497 55.730 56.287 -0.100 0.000 0.888 150 K CB 1.790 34.258 32.500 -0.053 0.000 1.078 150 K HN 0.806 nan 8.250 nan 0.000 0.459 151 T N 3.181 117.664 114.554 -0.119 0.000 2.743 151 T HA 0.214 4.564 4.350 0.000 0.000 0.292 151 T C -0.013 174.617 174.700 -0.118 0.000 0.972 151 T CA -0.737 61.326 62.100 -0.061 0.000 0.967 151 T CB 0.241 69.070 68.868 -0.063 0.000 0.926 151 T HN 0.245 nan 8.240 nan 0.000 0.459 152 N N 4.121 122.775 118.700 -0.078 0.000 2.401 152 N HA 0.210 4.950 4.740 0.000 0.000 0.255 152 N C -0.672 174.772 175.510 -0.110 0.000 1.110 152 N CA -0.177 52.817 53.050 -0.093 0.000 0.949 152 N CB 0.887 39.341 38.487 -0.054 0.000 1.110 152 N HN 0.527 nan 8.380 nan 0.000 0.490 153 L N 2.800 123.917 121.223 -0.177 0.000 2.259 153 L HA 0.264 4.605 4.340 0.000 0.000 0.288 153 L C 0.431 177.286 176.870 -0.024 0.000 1.051 153 L CA -0.442 54.311 54.840 -0.145 0.000 0.824 153 L CB 0.512 42.355 42.059 -0.360 0.000 1.206 153 L HN 0.245 nan 8.230 nan 0.000 0.429 154 N N 5.978 124.707 118.700 0.049 0.000 2.521 154 N HA 0.260 5.000 4.740 0.000 0.000 0.236 154 N C -0.591 175.069 175.510 0.249 0.000 1.067 154 N CA -0.283 52.862 53.050 0.159 0.000 0.939 154 N CB 1.074 39.677 38.487 0.193 0.000 1.201 154 N HN 0.435 nan 8.380 nan 0.000 0.511 155 L N 3.302 124.650 121.223 0.209 0.000 2.367 155 L HA 0.356 4.696 4.340 0.000 0.000 0.275 155 L C 0.417 177.405 176.870 0.197 0.000 1.129 155 L CA -0.006 54.961 54.840 0.212 0.000 0.839 155 L CB 0.459 42.637 42.059 0.198 0.000 1.133 155 L HN 0.284 nan 8.230 nan 0.000 0.453 156 I N 2.871 123.557 120.570 0.193 0.000 2.382 156 I HA 0.293 4.463 4.170 0.000 0.000 0.286 156 I C -0.071 176.120 176.117 0.123 0.000 1.002 156 I CA 0.081 61.468 61.300 0.144 0.000 1.135 156 I CB 1.801 39.885 38.000 0.140 0.000 1.288 156 I HN 0.538 nan 8.210 nan 0.000 0.448 157 S N 3.899 119.655 115.700 0.092 0.000 2.547 157 S HA 0.293 4.764 4.470 0.000 0.000 0.281 157 S C 0.451 175.081 174.600 0.050 0.000 1.118 157 S CA -0.536 57.712 58.200 0.080 0.000 0.947 157 S CB 1.948 65.201 63.200 0.088 0.000 1.053 157 S HN 0.745 nan 8.310 nan 0.000 0.482 158 E N 1.720 121.944 120.200 0.040 0.000 2.216 158 E HA 0.047 4.397 4.350 0.000 0.000 0.192 158 E C 0.028 176.643 176.600 0.025 0.000 0.988 158 E CA 0.650 57.063 56.400 0.022 0.000 0.834 158 E CB 0.273 29.983 29.700 0.016 0.000 0.772 158 E HN 0.593 nan 8.360 nan 0.000 0.479 159 S N 0.532 116.251 115.700 0.033 0.000 2.440 159 S HA 0.371 4.841 4.470 0.000 0.000 0.142 159 S C -0.871 173.752 174.600 0.039 0.000 1.578 159 S CA -0.915 57.304 58.200 0.031 0.000 1.260 159 S CB 0.746 63.960 63.200 0.023 0.000 1.407 159 S HN 0.077 nan 8.310 nan 0.000 0.392 160 L N 2.400 123.650 121.223 0.045 0.000 2.513 160 L HA 0.604 4.944 4.340 0.000 0.000 0.261 160 L C -1.220 175.681 176.870 0.051 0.000 0.945 160 L CA -0.587 54.284 54.840 0.053 0.000 0.848 160 L CB 2.009 44.106 42.059 0.062 0.000 1.334 160 L HN 0.536 nan 8.230 nan 0.000 0.407 161 I N 1.565 122.166 120.570 0.052 0.000 4.193 161 I HA 0.187 4.357 4.170 0.000 0.000 0.287 161 I C 0.155 176.298 176.117 0.044 0.000 1.175 161 I CA 0.011 61.339 61.300 0.046 0.000 1.320 161 I CB 0.334 38.358 38.000 0.040 0.000 1.523 161 I HN 0.503 nan 8.210 nan 0.000 0.450 162 E N 1.502 121.736 120.200 0.057 0.000 2.366 162 E HA 0.153 4.503 4.350 0.000 0.000 0.266 162 E C 0.194 176.815 176.600 0.035 0.000 1.015 162 E CA 0.279 56.710 56.400 0.051 0.000 0.906 162 E CB 0.851 30.611 29.700 0.101 0.000 0.979 162 E HN 0.080 nan 8.360 nan 0.000 0.443 163 L N 3.388 124.595 121.223 -0.028 0.000 2.906 163 L HA 0.176 4.517 4.340 0.000 0.000 0.255 163 L C 0.436 177.165 176.870 -0.235 0.000 1.166 163 L CA 0.353 55.114 54.840 -0.132 0.000 0.977 163 L CB 0.463 42.439 42.059 -0.138 0.000 1.313 163 L HN 0.456 nan 8.230 nan 0.000 0.549 164 D N -0.710 119.595 120.400 -0.159 0.000 2.224 164 D HA -0.102 4.538 4.640 0.000 0.000 0.205 164 D C 1.775 177.912 176.300 -0.272 0.000 0.965 164 D CA 1.220 55.096 54.000 -0.207 0.000 0.852 164 D CB 0.070 40.697 40.800 -0.288 0.000 0.947 164 D HN 0.292 nan 8.370 nan 0.000 0.494 165 F N 0.729 120.602 119.950 -0.129 0.000 2.293 165 F HA 0.025 4.552 4.527 0.000 0.000 0.300 165 F C 2.286 177.962 175.800 -0.205 0.000 1.086 165 F CA 0.423 58.347 58.000 -0.128 0.000 1.375 165 F CB -0.293 38.648 39.000 -0.099 0.000 1.045 165 F HN -0.058 nan 8.300 nan 0.000 0.516 166 I N -1.119 119.337 120.570 -0.191 0.000 2.277 166 I HA -0.240 3.930 4.170 0.000 0.000 0.243 166 I C 2.361 178.258 176.117 -0.365 0.000 1.094 166 I CA 0.890 61.925 61.300 -0.442 0.000 1.393 166 I CB -0.568 36.931 38.000 -0.835 0.000 1.078 166 I HN 0.094 nan 8.210 nan 0.000 0.417 167 H N 0.541 119.465 119.070 -0.244 0.000 2.456 167 H HA -0.173 4.383 4.556 0.000 0.000 0.296 167 H C 2.009 177.259 175.328 -0.130 0.000 1.079 167 H CA 1.320 57.263 56.048 -0.176 0.000 1.322 167 H CB -0.239 29.442 29.762 -0.135 0.000 1.388 167 H HN 0.462 nan 8.280 nan 0.000 0.538 168 E N 0.178 120.371 120.200 -0.012 0.000 2.072 168 E HA -0.090 4.260 4.350 0.000 0.000 0.191 168 E C 2.465 179.053 176.600 -0.019 0.000 0.985 168 E CA 0.816 57.203 56.400 -0.022 0.000 0.801 168 E CB -0.116 29.565 29.700 -0.031 0.000 0.750 168 E HN 0.462 nan 8.360 nan 0.000 0.452 169 G N 1.040 109.815 108.800 -0.042 0.000 2.408 169 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 169 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 169 G C 1.566 176.434 174.900 -0.053 0.000 1.150 169 G CA 0.679 45.751 45.100 -0.047 0.000 0.776 169 G HN 0.223 nan 8.290 nan 0.000 0.542 170 I N 1.869 122.397 120.570 -0.069 0.000 2.179 170 I HA -0.228 3.942 4.170 0.000 0.000 0.242 170 I C 3.179 179.286 176.117 -0.018 0.000 1.088 170 I CA 1.637 62.913 61.300 -0.040 0.000 1.357 170 I CB -0.211 37.784 38.000 -0.007 0.000 1.051 170 I HN 0.328 nan 8.210 nan 0.000 0.409 171 S N 0.835 116.527 115.700 -0.013 0.000 2.402 171 S HA -0.094 4.376 4.470 0.000 0.000 0.229 171 S C 1.957 176.551 174.600 -0.010 0.000 1.021 171 S CA 0.824 59.017 58.200 -0.011 0.000 0.974 171 S CB -0.741 62.450 63.200 -0.015 0.000 0.800 171 S HN 0.404 nan 8.310 nan 0.000 0.484 172 I N 2.226 122.789 120.570 -0.013 0.000 2.202 172 I HA -0.021 4.149 4.170 0.000 0.000 0.242 172 I C 2.948 179.056 176.117 -0.017 0.000 1.091 172 I CA 1.121 62.413 61.300 -0.013 0.000 1.368 172 I CB -1.035 36.962 38.000 -0.006 0.000 1.058 172 I HN 0.468 nan 8.210 nan 0.000 0.410 173 G N -0.047 108.744 108.800 -0.014 0.000 2.440 173 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 173 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 173 G C 1.581 176.470 174.900 -0.018 0.000 1.154 173 G CA 0.465 45.556 45.100 -0.014 0.000 0.767 173 G HN 0.402 nan 8.290 nan 0.000 0.552 174 Q N 0.223 120.017 119.800 -0.010 0.000 2.224 174 Q HA -0.019 4.321 4.340 0.000 0.000 0.203 174 Q C 2.923 178.916 176.000 -0.012 0.000 0.970 174 Q CA 1.146 56.949 55.803 -0.001 0.000 0.865 174 Q CB 0.005 28.747 28.738 0.006 0.000 0.922 174 Q HN 0.459 nan 8.270 nan 0.000 0.445 175 S N 0.668 116.360 115.700 -0.014 0.000 2.387 175 S HA -0.060 4.410 4.470 0.000 0.000 0.226 175 S C 1.888 176.464 174.600 -0.040 0.000 1.026 175 S CA 0.725 58.917 58.200 -0.014 0.000 0.972 175 S CB -0.055 63.141 63.200 -0.006 0.000 0.814 175 S HN 0.295 nan 8.310 nan 0.000 0.477 176 I N 2.195 122.729 120.570 -0.061 0.000 2.252 176 I HA -0.177 3.993 4.170 0.000 0.000 0.245 176 I C 1.909 177.927 176.117 -0.165 0.000 1.102 176 I CA 0.875 62.115 61.300 -0.099 0.000 1.385 176 I CB -0.405 37.539 38.000 -0.094 0.000 1.064 176 I HN 0.203 nan 8.210 nan 0.000 0.414 177 N N 0.724 119.323 118.700 -0.168 0.000 2.244 177 N HA -0.147 4.594 4.740 0.000 0.000 0.183 177 N C 1.740 177.173 175.510 -0.128 0.000 1.016 177 N CA 0.938 53.839 53.050 -0.249 0.000 0.866 177 N CB -0.377 38.094 38.487 -0.026 0.000 0.980 177 N HN 0.224 nan 8.380 nan 0.000 0.430 178 L N 0.874 122.043 121.223 -0.090 0.000 2.046 178 L HA -0.005 4.336 4.340 0.000 0.000 0.208 178 L C 2.015 178.845 176.870 -0.067 0.000 1.077 178 L CA 1.487 56.249 54.840 -0.130 0.000 0.747 178 L CB -0.811 41.165 42.059 -0.139 0.000 0.896 178 L HN 0.119 nan 8.230 nan 0.000 0.432 179 A N -0.418 122.410 122.820 0.014 0.000 1.902 179 A HA -0.216 4.105 4.320 0.000 0.000 0.217 179 A C 2.424 180.030 177.584 0.037 0.000 1.181 179 A CA 1.776 53.875 52.037 0.104 0.000 0.623 179 A CB -0.556 18.460 19.000 0.027 0.000 0.818 179 A HN 0.497 nan 8.150 nan 0.000 0.443 180 R N -0.435 119.996 120.500 -0.115 0.000 2.081 180 R HA -0.129 4.211 4.340 0.000 0.000 0.235 180 R C 1.647 177.918 176.300 -0.049 0.000 1.131 180 R CA 1.489 57.481 56.100 -0.180 0.000 0.960 180 R CB -0.364 29.578 30.300 -0.596 0.000 0.856 180 R HN 0.467 nan 8.270 nan 0.000 0.436 181 D N -0.038 120.361 120.400 -0.002 0.000 2.117 181 D HA -0.151 4.489 4.640 0.000 0.000 0.197 181 D C 1.654 177.902 176.300 -0.087 0.000 0.987 181 D CA 1.226 55.246 54.000 0.033 0.000 0.829 181 D CB -0.183 40.586 40.800 -0.052 0.000 0.961 181 D HN 0.071 nan 8.370 nan 0.000 0.460 182 F N 1.218 121.175 119.950 0.012 0.000 2.134 182 F HA -0.109 4.418 4.527 0.000 0.000 0.299 182 F C 2.720 178.449 175.800 -0.119 0.000 1.097 182 F CA 0.751 58.732 58.000 -0.031 0.000 1.264 182 F CB -0.658 38.361 39.000 0.031 0.000 1.001 182 F HN -0.128 nan 8.300 nan 0.000 0.479 183 S N -0.233 115.533 115.700 0.110 0.000 2.368 183 S HA -0.142 4.328 4.470 0.000 0.000 0.224 183 S C 1.798 176.466 174.600 0.113 0.000 1.029 183 S CA 1.039 59.318 58.200 0.131 0.000 0.988 183 S CB -0.348 62.952 63.200 0.166 0.000 0.838 183 S HN 0.349 nan 8.310 nan 0.000 0.462 184 N N 0.715 119.357 118.700 -0.096 0.000 2.459 184 N HA 0.107 4.847 4.740 0.000 0.000 0.181 184 N C 0.402 175.600 175.510 -0.520 0.000 1.046 184 N CA 0.241 53.048 53.050 -0.405 0.000 0.904 184 N CB -0.352 37.481 38.487 -1.090 0.000 0.964 184 N HN 0.333 nan 8.380 nan 0.000 0.444 185 M N 1.885 121.311 119.600 -0.291 0.000 2.260 185 M HA 0.063 4.543 4.480 0.000 0.000 0.348 185 M C -2.263 173.968 176.300 -0.116 0.000 1.342 185 M CA -1.242 54.039 55.300 -0.031 0.000 1.040 185 M CB 0.542 33.190 32.600 0.081 0.000 1.810 185 M HN -0.138 nan 8.290 nan 0.000 0.453 186 P HA 0.091 nan 4.420 nan 0.000 0.268 186 P C -2.218 174.988 177.300 -0.157 0.000 1.205 186 P CA -0.952 62.023 63.100 -0.207 0.000 0.771 186 P CB 0.017 31.528 31.700 -0.314 0.000 0.858 187 P HA -0.161 nan 4.420 nan 0.000 0.223 187 P C 0.749 177.943 177.300 -0.177 0.000 1.151 187 P CA 1.397 64.411 63.100 -0.143 0.000 0.787 187 P CB -0.157 31.454 31.700 -0.149 0.000 0.788 188 N N -0.071 118.518 118.700 -0.185 0.000 2.494 188 N HA -0.033 4.707 4.740 0.000 0.000 0.182 188 N C 1.299 176.731 175.510 -0.129 0.000 1.076 188 N CA 0.612 53.569 53.050 -0.156 0.000 0.908 188 N CB -0.904 37.505 38.487 -0.130 0.000 0.967 188 N HN 0.087 nan 8.380 nan 0.000 0.449 189 V N 0.224 120.077 119.914 -0.102 0.000 2.627 189 V HA 0.163 4.283 4.120 0.000 0.000 0.239 189 V C 0.825 176.900 176.094 -0.031 0.000 1.077 189 V CA 0.095 62.376 62.300 -0.032 0.000 1.103 189 V CB -0.149 31.707 31.823 0.055 0.000 0.802 189 V HN 0.142 nan 8.190 nan 0.000 0.482 190 L N 2.848 124.051 121.223 -0.033 0.000 2.328 190 L HA 0.383 4.723 4.340 0.000 0.000 0.280 190 L C 0.488 177.310 176.870 -0.079 0.000 1.111 190 L CA 0.358 55.191 54.840 -0.013 0.000 0.909 190 L CB 0.158 42.217 42.059 -0.001 0.000 1.277 190 L HN 0.470 nan 8.230 nan 0.000 0.433 191 T N 1.270 115.765 114.554 -0.098 0.000 2.912 191 T HA 0.495 4.845 4.350 0.000 0.000 0.280 191 T C -1.835 172.874 174.700 0.016 0.000 0.989 191 T CA -1.876 60.145 62.100 -0.132 0.000 0.995 191 T CB 1.240 69.885 68.868 -0.372 0.000 1.077 191 T HN 0.226 nan 8.240 nan 0.000 0.531 192 P HA -0.169 nan 4.420 nan 0.000 0.216 192 P C 1.722 179.087 177.300 0.109 0.000 1.153 192 P CA 1.202 64.372 63.100 0.117 0.000 0.858 192 P CB 0.054 31.799 31.700 0.075 0.000 0.789 193 Q N -0.459 119.380 119.800 0.066 0.000 2.020 193 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 193 Q C 2.011 178.050 176.000 0.064 0.000 0.982 193 Q CA 2.783 58.618 55.803 0.054 0.000 0.838 193 Q CB -0.680 28.090 28.738 0.053 0.000 0.899 193 Q HN 0.284 nan 8.270 nan 0.000 0.423 194 T N -1.279 113.318 114.554 0.071 0.000 2.867 194 T HA -0.137 4.213 4.350 0.000 0.000 0.268 194 T C 1.613 176.422 174.700 0.183 0.000 1.057 194 T CA 0.899 63.058 62.100 0.100 0.000 1.136 194 T CB -0.508 68.405 68.868 0.075 0.000 0.874 194 T HN 0.305 nan 8.240 nan 0.000 0.466 195 F N 3.009 122.957 119.950 -0.003 0.000 2.102 195 F HA 0.221 4.749 4.527 0.001 0.000 0.298 195 F C 2.627 178.382 175.800 -0.075 0.000 1.105 195 F CA 0.385 58.354 58.000 -0.050 0.000 1.239 195 F CB -1.171 37.770 39.000 -0.099 0.000 0.991 195 F HN 0.285 nan 8.300 nan 0.000 0.474 196 A N 0.069 122.820 122.820 -0.116 0.000 1.877 196 A HA -0.208 4.113 4.320 0.000 0.000 0.216 196 A C 2.163 179.695 177.584 -0.087 0.000 1.186 196 A CA 1.831 53.755 52.037 -0.189 0.000 0.620 196 A CB -0.949 17.997 19.000 -0.091 0.000 0.822 196 A HN 0.526 nan 8.150 nan 0.000 0.443 197 E N -0.302 119.897 120.200 -0.001 0.000 2.110 197 E HA -0.198 4.152 4.350 0.000 0.000 0.193 197 E C 1.470 178.109 176.600 0.065 0.000 0.988 197 E CA 1.230 57.652 56.400 0.036 0.000 0.804 197 E CB -0.191 29.541 29.700 0.054 0.000 0.745 197 E HN 0.535 nan 8.360 nan 0.000 0.458 198 D N 0.388 120.851 120.400 0.105 0.000 2.144 198 D HA -0.102 4.538 4.640 0.000 0.000 0.200 198 D C 1.865 178.269 176.300 0.173 0.000 0.978 198 D CA 0.765 54.882 54.000 0.196 0.000 0.833 198 D CB -0.070 40.983 40.800 0.420 0.000 0.961 198 D HN 0.175 nan 8.370 nan 0.000 0.470 199 I N 0.052 120.635 120.570 0.021 0.000 2.252 199 I HA -0.210 3.960 4.170 0.000 0.000 0.245 199 I C 2.318 178.534 176.117 0.165 0.000 1.102 199 I CA 0.479 61.795 61.300 0.027 0.000 1.385 199 I CB -0.129 37.761 38.000 -0.183 0.000 1.064 199 I HN -0.108 nan 8.210 nan 0.000 0.414 200 V N 1.311 121.284 119.914 0.099 0.000 2.255 200 V HA -0.301 3.820 4.120 0.000 0.000 0.247 200 V C 2.176 178.342 176.094 0.119 0.000 1.051 200 V CA 2.084 64.453 62.300 0.115 0.000 1.018 200 V CB -0.827 31.034 31.823 0.063 0.000 0.641 200 V HN 0.463 nan 8.190 nan 0.000 0.445 201 N N -0.594 118.163 118.700 0.095 0.000 2.223 201 N HA -0.181 4.560 4.740 0.000 0.000 0.185 201 N C 1.810 177.352 175.510 0.053 0.000 1.016 201 N CA 1.707 54.801 53.050 0.072 0.000 0.863 201 N CB -0.487 38.042 38.487 0.069 0.000 0.983 201 N HN 0.730 nan 8.380 nan 0.000 0.429 202 H N -0.472 118.565 119.070 -0.054 0.000 2.357 202 H HA 0.022 4.578 4.556 0.000 0.000 0.301 202 H C 0.815 175.987 175.328 -0.260 0.000 1.082 202 H CA 1.500 57.424 56.048 -0.207 0.000 1.342 202 H CB -0.163 29.390 29.762 -0.347 0.000 1.389 202 H HN 0.064 nan 8.280 nan 0.000 0.511 203 F N 0.442 120.402 119.950 0.016 0.000 2.732 203 F HA 0.228 4.755 4.527 0.000 0.000 0.303 203 F C 2.076 177.856 175.800 -0.034 0.000 1.110 203 F CA 0.029 58.005 58.000 -0.040 0.000 1.355 203 F CB -0.052 38.974 39.000 0.043 0.000 1.081 203 F HN 0.109 nan 8.300 nan 0.000 0.565 204 K N 0.565 121.022 120.400 0.095 0.000 2.032 204 K HA -0.156 4.164 4.320 0.000 0.000 0.209 204 K C 0.976 177.605 176.600 0.048 0.000 1.048 204 K CA 1.491 57.819 56.287 0.068 0.000 0.927 204 K CB 0.007 32.529 32.500 0.037 0.000 0.712 204 K HN 0.109 nan 8.250 nan 0.000 0.441 205 N N 0.919 119.631 118.700 0.019 0.000 2.279 205 N HA 0.005 4.745 4.740 0.000 0.000 0.226 205 N C -0.411 175.113 175.510 0.024 0.000 1.126 205 N CA 0.252 53.309 53.050 0.013 0.000 0.846 205 N CB 0.983 39.465 38.487 -0.009 0.000 1.050 205 N HN 0.351 nan 8.380 nan 0.000 0.502 206 T N -3.503 111.088 114.554 0.062 0.000 2.870 206 T HA 0.321 4.671 4.350 0.000 0.000 0.277 206 T C 1.079 175.832 174.700 0.087 0.000 1.000 206 T CA -0.635 61.516 62.100 0.086 0.000 0.982 206 T CB 2.137 71.103 68.868 0.163 0.000 1.249 206 T HN -0.197 nan 8.240 nan 0.000 0.589 207 K N -0.380 120.081 120.400 0.101 0.000 2.439 207 K HA 0.164 4.484 4.320 0.000 0.000 0.197 207 K C 0.099 176.756 176.600 0.095 0.000 1.041 207 K CA 0.137 56.483 56.287 0.099 0.000 0.970 207 K CB -0.144 32.444 32.500 0.147 0.000 0.773 207 K HN 0.449 nan 8.250 nan 0.000 0.479 208 V N 3.508 123.464 119.914 0.069 0.000 2.432 208 V HA 0.080 4.200 4.120 0.000 0.000 0.271 208 V C 0.002 176.054 176.094 -0.070 0.000 1.046 208 V CA -0.350 61.903 62.300 -0.078 0.000 0.945 208 V CB 1.143 32.672 31.823 -0.489 0.000 0.992 208 V HN 0.086 nan 8.190 nan 0.000 0.471 209 K N 4.011 124.372 120.400 -0.066 0.000 2.172 209 K HA 0.627 4.948 4.320 0.000 0.000 0.276 209 K C -0.799 175.772 176.600 -0.049 0.000 1.013 209 K CA -0.470 55.801 56.287 -0.027 0.000 0.913 209 K CB 2.142 34.638 32.500 -0.007 0.000 1.055 209 K HN 0.410 nan 8.250 nan 0.000 0.461 210 V N 1.974 121.889 119.914 0.002 0.000 2.531 210 V HA 0.173 4.293 4.120 0.000 0.000 0.301 210 V C -0.739 175.369 176.094 0.023 0.000 1.034 210 V CA -0.925 61.380 62.300 0.009 0.000 0.865 210 V CB 1.881 33.742 31.823 0.063 0.000 0.995 210 V HN 0.723 nan 8.190 nan 0.000 0.424 211 D N 3.239 123.651 120.400 0.020 0.000 2.375 211 D HA 0.626 5.267 4.640 0.000 0.000 0.247 211 D C -1.069 175.232 176.300 0.002 0.000 1.061 211 D CA -0.236 53.781 54.000 0.029 0.000 0.834 211 D CB 2.089 42.929 40.800 0.067 0.000 1.247 211 D HN 0.301 nan 8.370 nan 0.000 0.489 212 V N 4.275 124.184 119.914 -0.008 0.000 2.417 212 V HA 0.355 4.475 4.120 0.000 0.000 0.291 212 V C -0.061 176.006 176.094 -0.046 0.000 1.024 212 V CA -0.843 61.435 62.300 -0.037 0.000 0.861 212 V CB 1.553 33.358 31.823 -0.029 0.000 0.985 212 V HN 0.492 nan 8.190 nan 0.000 0.436 213 K N 4.051 124.393 120.400 -0.095 0.000 2.292 213 K HA 0.328 4.648 4.320 0.000 0.000 0.270 213 K C -0.196 176.344 176.600 -0.099 0.000 1.062 213 K CA -0.620 55.592 56.287 -0.124 0.000 0.916 213 K CB 0.561 32.903 32.500 -0.263 0.000 1.166 213 K HN 0.904 nan 8.250 nan 0.000 0.458 214 D N 2.059 122.435 120.400 -0.039 0.000 2.398 214 D HA -0.136 4.504 4.640 0.000 0.000 0.247 214 D C 1.012 177.340 176.300 0.047 0.000 1.227 214 D CA -0.144 53.866 54.000 0.016 0.000 0.980 214 D CB 0.293 41.116 40.800 0.038 0.000 1.106 214 D HN 0.433 nan 8.370 nan 0.000 0.493 215 Y N 0.219 120.496 120.300 -0.038 0.000 2.165 215 Y HA -0.218 4.332 4.550 0.001 0.000 0.286 215 Y C 1.654 177.545 175.900 -0.015 0.000 1.155 215 Y CA 2.149 60.231 58.100 -0.029 0.000 1.164 215 Y CB -0.301 38.153 38.460 -0.010 0.000 0.978 215 Y HN 0.371 nan 8.280 nan 0.000 0.513 216 D N -1.161 119.203 120.400 -0.059 0.000 2.117 216 D HA -0.150 4.490 4.640 0.000 0.000 0.197 216 D C 1.944 178.187 176.300 -0.096 0.000 0.987 216 D CA 2.115 56.043 54.000 -0.120 0.000 0.829 216 D CB -0.325 40.460 40.800 -0.026 0.000 0.961 216 D HN 0.387 nan 8.370 nan 0.000 0.460 217 T N 1.428 115.951 114.554 -0.052 0.000 2.915 217 T HA -0.022 4.328 4.350 0.000 0.000 0.269 217 T C 2.288 176.969 174.700 -0.031 0.000 1.071 217 T CA 0.309 62.391 62.100 -0.030 0.000 1.132 217 T CB -0.072 68.782 68.868 -0.024 0.000 0.878 217 T HN 0.104 nan 8.240 nan 0.000 0.479 218 L N 1.391 122.559 121.223 -0.091 0.000 2.005 218 L HA -0.087 4.253 4.340 0.000 0.000 0.207 218 L C 2.896 179.793 176.870 0.045 0.000 1.072 218 L CA 1.186 55.976 54.840 -0.084 0.000 0.744 218 L CB -0.789 41.187 42.059 -0.139 0.000 0.895 218 L HN 0.248 nan 8.230 nan 0.000 0.433 219 V N -3.005 116.837 119.914 -0.121 0.000 2.427 219 V HA -0.190 3.930 4.120 0.000 0.000 0.248 219 V C 2.534 178.615 176.094 -0.021 0.000 1.051 219 V CA 1.875 64.107 62.300 -0.113 0.000 1.048 219 V CB -1.009 30.640 31.823 -0.290 0.000 0.666 219 V HN 0.543 nan 8.190 nan 0.000 0.456 220 S N 0.216 115.905 115.700 -0.018 0.000 2.406 220 S HA -0.076 4.394 4.470 0.000 0.000 0.228 220 S C 1.767 176.398 174.600 0.052 0.000 1.020 220 S CA 1.222 59.428 58.200 0.010 0.000 0.965 220 S CB -0.578 62.623 63.200 0.001 0.000 0.798 220 S HN 0.745 nan 8.310 nan 0.000 0.488 221 E N 1.009 121.275 120.200 0.110 0.000 2.502 221 E HA 0.233 4.584 4.350 0.000 0.000 0.194 221 E C 0.949 177.600 176.600 0.085 0.000 1.062 221 E CA 0.187 56.677 56.400 0.150 0.000 0.867 221 E CB -0.147 29.724 29.700 0.286 0.000 0.888 221 E HN 0.740 nan 8.360 nan 0.000 0.510 222 G N 1.314 110.164 108.800 0.083 0.000 2.142 222 G HA2 -0.260 3.700 3.960 0.000 0.000 0.225 222 G HA3 -0.260 3.700 3.960 0.000 0.000 0.225 222 G C -0.047 174.815 174.900 -0.062 0.000 1.015 222 G CA -0.473 44.626 45.100 -0.002 0.000 0.716 222 G HN 0.226 nan 8.290 nan 0.000 0.508 223 F N 2.116 122.061 119.950 -0.009 0.000 2.651 223 F HA 0.397 4.924 4.527 0.000 0.000 0.369 223 F C 2.018 177.803 175.800 -0.024 0.000 1.187 223 F CA 0.596 58.588 58.000 -0.014 0.000 1.335 223 F CB 0.195 39.175 39.000 -0.033 0.000 1.707 223 F HN 0.157 nan 8.300 nan 0.000 0.637 224 G N 0.711 109.552 108.800 0.069 0.000 2.440 224 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 224 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 224 G C 1.646 176.528 174.900 -0.031 0.000 1.154 224 G CA 0.555 45.682 45.100 0.046 0.000 0.767 224 G HN 0.486 nan 8.290 nan 0.000 0.552 225 L N -0.499 120.720 121.223 -0.007 0.000 2.072 225 L HA 0.063 4.403 4.340 0.000 0.000 0.205 225 L C 2.653 179.488 176.870 -0.058 0.000 1.079 225 L CA 0.332 55.138 54.840 -0.056 0.000 0.752 225 L CB -0.451 41.610 42.059 0.003 0.000 0.906 225 L HN 0.210 nan 8.230 nan 0.000 0.436 226 L N 0.098 121.344 121.223 0.039 0.000 2.083 226 L HA -0.230 4.111 4.340 0.000 0.000 0.209 226 L C 2.582 179.474 176.870 0.037 0.000 1.083 226 L CA 1.711 56.583 54.840 0.054 0.000 0.752 226 L CB -0.732 41.394 42.059 0.111 0.000 0.899 226 L HN 0.295 nan 8.230 nan 0.000 0.433 227 Q N -0.656 119.173 119.800 0.049 0.000 2.050 227 Q HA -0.227 4.114 4.340 0.000 0.000 0.202 227 Q C 2.123 178.100 176.000 -0.039 0.000 0.980 227 Q CA 1.955 57.809 55.803 0.085 0.000 0.840 227 Q CB -0.220 28.554 28.738 0.060 0.000 0.898 227 Q HN 0.622 nan 8.270 nan 0.000 0.424 228 A N 0.143 122.795 122.820 -0.279 0.000 1.908 228 A HA -0.151 4.169 4.320 0.000 0.000 0.218 228 A C 2.211 179.636 177.584 -0.266 0.000 1.181 228 A CA 1.723 53.416 52.037 -0.574 0.000 0.627 228 A CB -0.759 17.366 19.000 -1.458 0.000 0.818 228 A HN 0.324 nan 8.150 nan 0.000 0.445 229 V N -0.655 119.161 119.914 -0.163 0.000 2.358 229 V HA -0.093 4.027 4.120 0.000 0.000 0.246 229 V C 2.542 178.617 176.094 -0.032 0.000 1.047 229 V CA 1.920 64.179 62.300 -0.068 0.000 1.035 229 V CB -0.956 30.845 31.823 -0.038 0.000 0.658 229 V HN 0.624 nan 8.190 nan 0.000 0.452 230 G N 0.254 109.040 108.800 -0.024 0.000 2.986 230 G HA2 -0.050 3.911 3.960 0.000 0.000 0.213 230 G HA3 -0.050 3.911 3.960 0.000 0.000 0.213 230 G C 1.385 176.242 174.900 -0.070 0.000 1.156 230 G CA 0.405 45.487 45.100 -0.030 0.000 0.763 230 G HN 0.639 nan 8.290 nan 0.000 0.547 231 K N 0.154 120.534 120.400 -0.033 0.000 2.283 231 K HA 0.102 4.422 4.320 0.000 0.000 0.202 231 K C 2.112 178.690 176.600 -0.037 0.000 1.048 231 K CA 1.057 57.325 56.287 -0.031 0.000 0.948 231 K CB -0.193 32.357 32.500 0.083 0.000 0.742 231 K HN 0.065 nan 8.250 nan 0.000 0.458 232 G N 0.889 109.680 108.800 -0.016 0.000 2.744 232 G HA2 -0.097 3.863 3.960 0.000 0.000 0.211 232 G HA3 -0.097 3.863 3.960 0.000 0.000 0.211 232 G C 0.238 175.111 174.900 -0.045 0.000 1.143 232 G CA -0.030 45.066 45.100 -0.007 0.000 0.788 232 G HN 0.342 nan 8.290 nan 0.000 0.534 233 S N -0.928 114.729 115.700 -0.072 0.000 2.651 233 S HA 0.359 4.830 4.470 0.000 0.000 0.291 233 S C 1.306 175.803 174.600 -0.171 0.000 1.141 233 S CA -0.568 57.576 58.200 -0.093 0.000 1.027 233 S CB 1.842 65.018 63.200 -0.039 0.000 1.043 233 S HN 0.203 nan 8.310 nan 0.000 0.530 234 K N 1.205 121.447 120.400 -0.264 0.000 2.097 234 K HA -0.036 4.285 4.320 0.000 0.000 0.205 234 K C 0.040 176.391 176.600 -0.414 0.000 1.050 234 K CA 1.015 57.075 56.287 -0.378 0.000 0.938 234 K CB -0.162 32.028 32.500 -0.517 0.000 0.718 234 K HN 0.686 nan 8.250 nan 0.000 0.442 235 H N 2.079 121.095 119.070 -0.091 0.000 2.872 235 H HA 0.133 4.689 4.556 0.000 0.000 0.273 235 H C -0.292 174.956 175.328 -0.134 0.000 1.205 235 H CA -0.338 55.657 56.048 -0.088 0.000 1.342 235 H CB 0.494 30.226 29.762 -0.051 0.000 1.469 235 H HN -0.028 nan 8.280 nan 0.000 0.487 236 K N 3.886 124.202 120.400 -0.141 0.000 2.276 236 K HA 0.155 4.475 4.320 0.000 0.000 0.259 236 K C -2.100 174.413 176.600 -0.145 0.000 1.001 236 K CA -1.729 54.354 56.287 -0.341 0.000 0.927 236 K CB 0.335 32.377 32.500 -0.762 0.000 0.969 236 K HN 0.408 nan 8.250 nan 0.000 0.490 237 P HA 0.114 nan 4.420 nan 0.000 0.271 237 P C -0.356 176.965 177.300 0.035 0.000 1.233 237 P CA -0.025 63.080 63.100 0.008 0.000 0.789 237 P CB 0.680 32.408 31.700 0.047 0.000 0.951 238 R N 0.374 120.877 120.500 0.005 0.000 2.771 238 R HA 0.583 4.923 4.340 0.000 0.000 0.274 238 R C -0.965 175.274 176.300 -0.101 0.000 0.987 238 R CA -1.097 54.980 56.100 -0.037 0.000 0.908 238 R CB 1.539 31.827 30.300 -0.019 0.000 1.213 238 R HN 0.424 nan 8.270 nan 0.000 0.468 239 L N 1.574 122.682 121.223 -0.193 0.000 2.325 239 L HA 0.475 4.815 4.340 0.000 0.000 0.281 239 L C -1.121 175.643 176.870 -0.176 0.000 1.004 239 L CA -0.613 54.079 54.840 -0.247 0.000 0.823 239 L CB 1.902 43.642 42.059 -0.532 0.000 1.236 239 L HN 0.307 nan 8.230 nan 0.000 0.415 240 V N 3.653 123.496 119.914 -0.118 0.000 2.370 240 V HA 0.503 4.623 4.120 0.000 0.000 0.283 240 V C -0.016 176.057 176.094 -0.036 0.000 1.023 240 V CA -0.467 61.776 62.300 -0.095 0.000 0.857 240 V CB 1.528 33.256 31.823 -0.158 0.000 0.985 240 V HN 0.803 nan 8.190 nan 0.000 0.443 241 T N 6.618 121.174 114.554 0.002 0.000 2.771 241 T HA 0.680 5.031 4.350 0.000 0.000 0.281 241 T C -0.269 174.421 174.700 -0.016 0.000 0.982 241 T CA -0.105 62.026 62.100 0.052 0.000 0.978 241 T CB 0.860 69.837 68.868 0.181 0.000 0.930 241 T HN 0.409 nan 8.240 nan 0.000 0.447 242 I N 3.744 124.276 120.570 -0.063 0.000 2.410 242 I HA 0.354 4.525 4.170 0.000 0.000 0.286 242 I C 0.367 176.405 176.117 -0.132 0.000 1.009 242 I CA -0.755 60.471 61.300 -0.122 0.000 1.111 242 I CB 1.735 39.636 38.000 -0.165 0.000 1.262 242 I HN 0.634 nan 8.210 nan 0.000 0.443 243 T N 2.422 116.907 114.554 -0.115 0.000 2.797 243 T HA 0.539 4.889 4.350 0.000 0.000 0.279 243 T C -0.998 173.688 174.700 -0.024 0.000 0.991 243 T CA -0.765 61.284 62.100 -0.084 0.000 0.979 243 T CB 1.616 70.443 68.868 -0.069 0.000 0.943 243 T HN 0.412 nan 8.240 nan 0.000 0.444 244 Y N 2.774 122.993 120.300 -0.136 0.000 2.329 244 Y HA 0.459 5.010 4.550 0.000 0.000 0.328 244 Y C -1.111 174.746 175.900 -0.072 0.000 0.992 244 Y CA -1.290 56.742 58.100 -0.113 0.000 1.151 244 Y CB 1.459 39.844 38.460 -0.124 0.000 1.150 244 Y HN 0.701 nan 8.280 nan 0.000 0.450 245 N N 4.641 123.008 118.700 -0.554 0.000 2.801 245 N HA 0.188 4.929 4.740 0.000 0.000 0.235 245 N C 0.681 175.766 175.510 -0.708 0.000 1.069 245 N CA 0.316 53.066 53.050 -0.500 0.000 0.946 245 N CB 1.645 39.987 38.487 -0.242 0.000 1.212 245 N HN 1.077 nan 8.380 nan 0.000 0.509 246 G N 0.866 109.115 108.800 -0.918 0.000 2.712 246 G HA2 -0.162 3.798 3.960 0.000 0.000 0.212 246 G HA3 -0.162 3.798 3.960 0.000 0.000 0.212 246 G C 1.255 176.010 174.900 -0.242 0.000 1.142 246 G CA 0.525 45.239 45.100 -0.643 0.000 0.789 246 G HN 0.469 nan 8.290 nan 0.000 0.535 247 K N -1.295 118.984 120.400 -0.201 0.000 2.606 247 K HA 0.351 4.671 4.320 0.000 0.000 0.199 247 K C -0.537 176.003 176.600 -0.100 0.000 1.403 247 K CA -0.060 56.158 56.287 -0.115 0.000 1.011 247 K CB 0.798 33.249 32.500 -0.082 0.000 1.623 247 K HN 0.056 nan 8.250 nan 0.000 0.512 248 D N -0.525 119.812 120.400 -0.104 0.000 2.579 248 D HA 0.219 4.859 4.640 0.000 0.000 0.257 248 D C -0.327 175.926 176.300 -0.079 0.000 1.176 248 D CA -0.640 53.314 54.000 -0.077 0.000 0.914 248 D CB 2.458 43.225 40.800 -0.056 0.000 1.431 248 D HN 0.038 nan 8.370 nan 0.000 0.454 249 K N 0.032 120.398 120.400 -0.057 0.000 2.190 249 K HA 0.107 4.427 4.320 0.000 0.000 0.202 249 K C 0.039 176.620 176.600 -0.031 0.000 1.045 249 K CA 0.713 56.973 56.287 -0.046 0.000 0.976 249 K CB 0.188 32.666 32.500 -0.037 0.000 0.849 249 K HN 0.240 nan 8.250 nan 0.000 0.468 250 D N 1.437 121.821 120.400 -0.028 0.000 2.631 250 D HA 0.183 4.823 4.640 0.000 0.000 0.227 250 D C -1.379 174.908 176.300 -0.021 0.000 1.146 250 D CA 0.010 53.997 54.000 -0.021 0.000 1.009 250 D CB 0.050 40.839 40.800 -0.020 0.000 1.057 250 D HN 0.299 nan 8.370 nan 0.000 0.509 251 E N 0.285 120.473 120.200 -0.020 0.000 2.354 251 E HA 0.544 4.894 4.350 0.000 0.000 0.283 251 E C -1.233 175.362 176.600 -0.009 0.000 0.938 251 E CA -0.973 55.416 56.400 -0.018 0.000 0.777 251 E CB 1.362 31.046 29.700 -0.028 0.000 1.222 251 E HN 0.191 nan 8.360 nan 0.000 0.423 252 A N 5.224 128.043 122.820 -0.001 0.000 2.537 252 A HA 0.284 4.604 4.320 0.000 0.000 0.260 252 A C -2.102 175.491 177.584 0.016 0.000 1.082 252 A CA -0.601 51.443 52.037 0.011 0.000 0.765 252 A CB -0.457 18.550 19.000 0.013 0.000 1.019 252 A HN 0.364 nan 8.150 nan 0.000 0.507 253 P HA 0.394 nan 4.420 nan 0.000 0.276 253 P C -0.565 176.761 177.300 0.044 0.000 1.261 253 P CA -0.399 62.711 63.100 0.016 0.000 0.800 253 P CB 0.740 32.432 31.700 -0.013 0.000 1.066 254 I N 0.449 121.063 120.570 0.072 0.000 2.315 254 I HA 0.329 4.499 4.170 0.000 0.000 0.291 254 I C 0.628 176.794 176.117 0.082 0.000 1.006 254 I CA -0.719 60.656 61.300 0.126 0.000 1.265 254 I CB 1.086 39.229 38.000 0.238 0.000 1.387 254 I HN 0.304 nan 8.210 nan 0.000 0.475 255 A N 8.297 131.150 122.820 0.055 0.000 2.309 255 A HA 0.674 4.994 4.320 0.000 0.000 0.290 255 A C -0.480 177.152 177.584 0.079 0.000 1.206 255 A CA -0.309 51.740 52.037 0.021 0.000 0.850 255 A CB 0.125 19.114 19.000 -0.018 0.000 1.118 255 A HN 0.713 nan 8.150 nan 0.000 0.523 256 L N 4.089 125.379 121.223 0.111 0.000 2.316 256 L HA 0.421 4.761 4.340 0.000 0.000 0.280 256 L C -0.809 176.188 176.870 0.212 0.000 1.006 256 L CA -0.706 54.270 54.840 0.227 0.000 0.836 256 L CB 1.578 43.781 42.059 0.240 0.000 1.221 256 L HN 0.405 nan 8.230 nan 0.000 0.418 257 V N 1.956 122.019 119.914 0.248 0.000 2.435 257 V HA 0.737 4.857 4.120 0.000 0.000 0.290 257 V C 0.523 176.806 176.094 0.315 0.000 1.030 257 V CA -0.436 62.000 62.300 0.226 0.000 0.881 257 V CB 1.663 33.590 31.823 0.174 0.000 0.983 257 V HN 0.833 nan 8.190 nan 0.000 0.445 258 G N 2.843 111.795 108.800 0.254 0.000 2.590 258 G HA2 0.504 4.464 3.960 0.000 0.000 0.310 258 G HA3 0.504 4.464 3.960 0.000 0.000 0.310 258 G C -0.881 174.144 174.900 0.209 0.000 1.347 258 G CA -0.744 44.513 45.100 0.262 0.000 0.963 258 G HN 0.644 nan 8.290 nan 0.000 0.494 259 K N 1.483 122.009 120.400 0.210 0.000 2.349 259 K HA 0.354 4.674 4.320 0.000 0.000 0.289 259 K C 0.690 177.373 176.600 0.138 0.000 1.064 259 K CA -0.234 56.150 56.287 0.162 0.000 0.947 259 K CB 0.461 33.056 32.500 0.158 0.000 1.007 259 K HN 0.460 nan 8.250 nan 0.000 0.478 260 G N 6.219 115.097 108.800 0.130 0.000 4.486 260 G HA2 0.195 4.155 3.960 0.000 0.000 0.306 260 G HA3 0.195 4.155 3.960 0.000 0.000 0.306 260 G C -0.036 174.901 174.900 0.061 0.000 1.331 260 G CA -0.472 44.705 45.100 0.129 0.000 1.113 260 G HN 0.547 nan 8.290 nan 0.000 0.594 261 I N 3.133 123.722 120.570 0.031 0.000 2.389 261 I HA 0.030 4.201 4.170 0.000 0.000 0.295 261 I C 1.998 178.097 176.117 -0.031 0.000 1.117 261 I CA 0.213 61.517 61.300 0.006 0.000 1.317 261 I CB -0.057 37.941 38.000 -0.002 0.000 1.431 261 I HN 0.274 nan 8.210 nan 0.000 0.521 262 T N 3.494 118.031 114.554 -0.028 0.000 2.867 262 T HA -0.163 4.187 4.350 0.000 0.000 0.268 262 T C 0.370 175.095 174.700 0.041 0.000 1.057 262 T CA 1.086 63.152 62.100 -0.057 0.000 1.136 262 T CB -0.066 68.766 68.868 -0.060 0.000 0.874 262 T HN 0.437 nan 8.240 nan 0.000 0.466 263 Y N 0.327 120.579 120.300 -0.081 0.000 2.482 263 Y HA 0.476 5.026 4.550 -0.000 0.000 0.334 263 Y C -2.138 173.730 175.900 -0.053 0.000 1.091 263 Y CA -1.823 56.230 58.100 -0.079 0.000 1.027 263 Y CB 2.059 40.470 38.460 -0.082 0.000 1.306 263 Y HN -0.006 nan 8.280 nan 0.000 0.446 264 D N 2.327 122.384 120.400 -0.571 0.000 2.453 264 D HA 0.239 4.879 4.640 0.000 0.000 0.238 264 D C 0.246 176.302 176.300 -0.407 0.000 1.088 264 D CA 0.029 53.827 54.000 -0.337 0.000 0.854 264 D CB 1.370 42.028 40.800 -0.237 0.000 1.076 264 D HN 0.491 nan 8.370 nan 0.000 0.533 265 S N 2.114 117.744 115.700 -0.116 0.000 2.501 265 S HA 0.271 4.741 4.470 0.000 0.000 0.220 265 S C 1.682 176.249 174.600 -0.054 0.000 0.997 265 S CA 0.575 58.764 58.200 -0.019 0.000 0.919 265 S CB 0.241 63.499 63.200 0.098 0.000 0.778 265 S HN 0.797 nan 8.310 nan 0.000 0.523 266 G N 0.489 109.251 108.800 -0.065 0.000 2.213 266 G HA2 0.179 4.140 3.960 0.000 0.000 0.226 266 G HA3 0.179 4.140 3.960 0.000 0.000 0.226 266 G C 1.169 176.050 174.900 -0.032 0.000 0.992 266 G CA 0.249 45.317 45.100 -0.053 0.000 0.632 266 G HN 1.772 nan 8.290 nan 0.000 0.511 267 G N -0.669 108.109 108.800 -0.036 0.000 2.539 267 G HA2 -0.194 3.766 3.960 0.000 0.000 0.256 267 G HA3 -0.194 3.766 3.960 0.000 0.000 0.256 267 G C 0.531 175.392 174.900 -0.066 0.000 1.233 267 G CA 0.624 45.703 45.100 -0.036 0.000 0.936 267 G HN 1.036 nan 8.290 nan 0.000 0.571 268 Y N 1.304 121.604 120.300 0.001 0.000 2.403 268 Y HA 0.113 4.663 4.550 -0.000 0.000 0.291 268 Y C 2.711 178.601 175.900 -0.016 0.000 1.143 268 Y CA 1.744 59.843 58.100 -0.002 0.000 1.257 268 Y CB 0.069 38.533 38.460 0.005 0.000 0.984 268 Y HN 0.276 nan 8.280 nan 0.000 0.550 269 S N 1.145 116.904 115.700 0.098 0.000 4.183 269 S HA 0.134 4.604 4.470 0.000 0.000 0.195 269 S C 0.209 174.803 174.600 -0.009 0.000 1.421 269 S CA -0.359 57.854 58.200 0.021 0.000 0.920 269 S CB -1.124 62.058 63.200 -0.031 0.000 1.525 269 S HN 0.232 nan 8.310 nan 0.000 0.447 270 I N 2.178 122.745 120.570 -0.006 0.000 2.752 270 I HA 0.029 4.199 4.170 0.000 0.000 0.287 270 I C 0.431 176.534 176.117 -0.024 0.000 1.188 270 I CA -0.072 61.212 61.300 -0.027 0.000 1.427 270 I CB 0.498 38.478 38.000 -0.033 0.000 1.365 270 I HN 0.277 nan 8.210 nan 0.000 0.585 271 K N 4.510 124.892 120.400 -0.030 0.000 2.138 271 K HA 0.217 4.537 4.320 0.000 0.000 0.251 271 K C 0.224 176.814 176.600 -0.016 0.000 1.015 271 K CA -0.357 55.913 56.287 -0.028 0.000 0.917 271 K CB 0.672 33.147 32.500 -0.041 0.000 1.021 271 K HN 0.715 nan 8.250 nan 0.000 0.485 272 T N -1.352 113.194 114.554 -0.013 0.000 2.726 272 T HA 0.100 4.450 4.350 0.000 0.000 0.294 272 T C 1.102 175.800 174.700 -0.004 0.000 1.013 272 T CA -0.424 61.672 62.100 -0.007 0.000 0.996 272 T CB 0.670 69.535 68.868 -0.004 0.000 1.016 272 T HN 0.451 nan 8.240 nan 0.000 0.529 273 K N 0.582 120.982 120.400 -0.000 0.000 2.001 273 K HA -0.152 4.168 4.320 0.000 0.000 0.214 273 K C 2.225 178.827 176.600 0.005 0.000 1.050 273 K CA 1.869 58.157 56.287 0.003 0.000 0.934 273 K CB -0.317 32.184 32.500 0.003 0.000 0.718 273 K HN 0.510 nan 8.250 nan 0.000 0.443 274 N N 0.104 118.806 118.700 0.003 0.000 2.381 274 N HA -0.084 4.656 4.740 0.000 0.000 0.182 274 N C 1.740 177.250 175.510 0.001 0.000 1.025 274 N CA 1.099 54.152 53.050 0.005 0.000 0.888 274 N CB -0.401 38.090 38.487 0.006 0.000 0.965 274 N HN 0.331 nan 8.380 nan 0.000 0.438 275 G N 0.490 109.287 108.800 -0.006 0.000 2.422 275 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 275 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 275 G C 1.482 176.362 174.900 -0.034 0.000 1.140 275 G CA 0.213 45.303 45.100 -0.017 0.000 0.775 275 G HN 0.219 nan 8.290 nan 0.000 0.545 276 M N 0.762 120.348 119.600 -0.024 0.000 2.447 276 M HA 0.231 4.711 4.480 0.000 0.000 0.264 276 M C 1.643 177.933 176.300 -0.017 0.000 1.095 276 M CA -0.044 55.236 55.300 -0.033 0.000 1.125 276 M CB 0.005 32.628 32.600 0.038 0.000 1.389 276 M HN 0.214 nan 8.290 nan 0.000 0.459 277 A N 1.450 124.271 122.820 0.002 0.000 2.565 277 A HA 0.142 4.462 4.320 0.000 0.000 0.237 277 A C 1.233 178.813 177.584 -0.006 0.000 1.053 277 A CA 0.922 52.964 52.037 0.008 0.000 0.755 277 A CB -0.452 18.558 19.000 0.017 0.000 0.980 277 A HN 0.773 nan 8.150 nan 0.000 0.506 278 T N -0.003 114.534 114.554 -0.029 0.000 4.210 278 T HA -0.189 4.162 4.350 0.000 0.000 0.329 278 T C 0.533 175.158 174.700 -0.126 0.000 0.793 278 T CA 1.565 63.623 62.100 -0.070 0.000 1.935 278 T CB -2.091 66.903 68.868 0.210 0.000 1.918 278 T HN 0.716 nan 8.240 nan 0.000 0.875 279 M N 0.518 120.000 119.600 -0.198 0.000 2.561 279 M HA 0.159 4.639 4.480 0.000 0.000 0.238 279 M C 2.106 178.190 176.300 -0.359 0.000 1.131 279 M CA 1.237 56.335 55.300 -0.337 0.000 1.046 279 M CB -0.406 31.824 32.600 -0.617 0.000 1.532 279 M HN 0.836 nan 8.290 nan 0.000 0.497 280 K N -0.877 119.349 120.400 -0.290 0.000 2.365 280 K HA -0.064 4.256 4.320 0.000 0.000 0.199 280 K C 0.796 177.236 176.600 -0.266 0.000 1.045 280 K CA 1.056 57.193 56.287 -0.249 0.000 0.962 280 K CB -0.337 31.955 32.500 -0.348 0.000 0.759 280 K HN 0.076 nan 8.250 nan 0.000 0.469 281 F N 1.785 121.690 119.950 -0.076 0.000 2.731 281 F HA 0.112 4.640 4.527 0.000 0.000 0.304 281 F C 0.886 176.643 175.800 -0.071 0.000 1.133 281 F CA -0.337 57.618 58.000 -0.075 0.000 1.380 281 F CB -0.198 38.765 39.000 -0.061 0.000 1.079 281 F HN 0.067 nan 8.300 nan 0.000 0.550 282 D N 0.279 120.700 120.400 0.036 0.000 2.349 282 D HA -0.043 4.597 4.640 0.000 0.000 0.224 282 D C 1.543 177.851 176.300 0.014 0.000 1.029 282 D CA 0.655 54.659 54.000 0.006 0.000 0.879 282 D CB 0.042 40.798 40.800 -0.073 0.000 0.906 282 D HN 0.217 nan 8.370 nan 0.000 0.528 283 M N -2.713 116.887 119.600 0.000 0.000 2.412 283 M HA 0.319 4.799 4.480 0.000 0.000 0.315 283 M C 1.297 177.603 176.300 0.009 0.000 1.092 283 M CA -0.338 54.945 55.300 -0.027 0.000 0.974 283 M CB -0.590 31.903 32.600 -0.178 0.000 1.437 283 M HN -0.189 nan 8.290 nan 0.000 0.524 284 C N 1.555 120.891 119.300 0.061 0.000 2.403 284 C HA -0.064 4.396 4.460 0.000 0.000 0.277 284 C C 2.858 177.898 174.990 0.084 0.000 1.248 284 C CA 1.808 60.868 59.018 0.070 0.000 1.762 284 C CB -1.549 26.228 27.740 0.061 0.000 2.014 284 C HN 0.848 nan 8.230 nan 0.000 0.486 285 G N 0.263 109.136 108.800 0.123 0.000 2.446 285 G HA2 -0.115 3.845 3.960 0.000 0.000 0.217 285 G HA3 -0.115 3.845 3.960 0.000 0.000 0.217 285 G C 1.883 176.878 174.900 0.159 0.000 1.168 285 G CA 1.170 46.381 45.100 0.184 0.000 0.771 285 G HN 0.633 nan 8.290 nan 0.000 0.551 286 A N 1.107 124.023 122.820 0.160 0.000 1.898 286 A HA 0.292 4.612 4.320 0.000 0.000 0.216 286 A C 2.839 180.533 177.584 0.183 0.000 1.181 286 A CA 2.273 54.426 52.037 0.193 0.000 0.620 286 A CB -0.838 18.339 19.000 0.295 0.000 0.819 286 A HN 0.839 nan 8.150 nan 0.000 0.442 287 A N 0.388 123.307 122.820 0.166 0.000 1.908 287 A HA -0.215 4.105 4.320 0.000 0.000 0.218 287 A C 1.868 179.513 177.584 0.102 0.000 1.181 287 A CA 1.981 54.123 52.037 0.175 0.000 0.627 287 A CB -0.658 18.437 19.000 0.157 0.000 0.818 287 A HN 0.542 nan 8.150 nan 0.000 0.445 288 N N -0.065 118.647 118.700 0.020 0.000 2.244 288 N HA -0.075 4.665 4.740 0.000 0.000 0.183 288 N C 1.549 176.952 175.510 -0.179 0.000 1.016 288 N CA 1.301 54.297 53.050 -0.091 0.000 0.866 288 N CB -0.511 37.887 38.487 -0.147 0.000 0.980 288 N HN 0.260 nan 8.380 nan 0.000 0.430 289 V N 0.429 120.257 119.914 -0.144 0.000 2.295 289 V HA -0.159 3.961 4.120 0.000 0.000 0.246 289 V C 2.311 178.388 176.094 -0.029 0.000 1.049 289 V CA 1.110 63.335 62.300 -0.124 0.000 1.024 289 V CB -0.479 31.347 31.823 0.004 0.000 0.648 289 V HN 0.071 nan 8.190 nan 0.000 0.447 290 V N 0.968 120.904 119.914 0.037 0.000 2.332 290 V HA -0.222 3.899 4.120 0.000 0.000 0.248 290 V C 2.636 178.814 176.094 0.141 0.000 1.055 290 V CA 2.258 64.633 62.300 0.125 0.000 1.038 290 V CB -1.481 30.414 31.823 0.120 0.000 0.651 290 V HN 0.617 nan 8.190 nan 0.000 0.450 291 G N -0.156 108.685 108.800 0.068 0.000 2.421 291 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 291 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 291 G C 1.583 176.480 174.900 -0.004 0.000 1.171 291 G CA 1.109 46.226 45.100 0.029 0.000 0.775 291 G HN 0.493 nan 8.290 nan 0.000 0.543 292 I N 0.519 121.054 120.570 -0.059 0.000 2.179 292 I HA -0.152 4.018 4.170 0.000 0.000 0.242 292 I C 2.648 178.736 176.117 -0.048 0.000 1.088 292 I CA 0.915 62.169 61.300 -0.076 0.000 1.357 292 I CB -0.182 37.735 38.000 -0.138 0.000 1.051 292 I HN 0.148 nan 8.210 nan 0.000 0.409 293 I N 0.393 120.944 120.570 -0.031 0.000 2.315 293 I HA -0.263 3.908 4.170 0.000 0.000 0.248 293 I C 2.577 178.660 176.117 -0.057 0.000 1.117 293 I CA 1.204 62.452 61.300 -0.085 0.000 1.404 293 I CB -0.318 37.619 38.000 -0.104 0.000 1.071 293 I HN 0.227 nan 8.210 nan 0.000 0.419 294 E N 1.671 121.959 120.200 0.146 0.000 2.085 294 E HA -0.230 4.120 4.350 0.000 0.000 0.194 294 E C 2.112 178.744 176.600 0.054 0.000 0.994 294 E CA 1.846 58.385 56.400 0.230 0.000 0.801 294 E CB -0.152 29.694 29.700 0.243 0.000 0.743 294 E HN 0.422 nan 8.360 nan 0.000 0.453 295 A N 0.762 123.582 122.820 -0.001 0.000 1.873 295 A HA 0.044 4.364 4.320 0.000 0.000 0.215 295 A C 2.472 180.007 177.584 -0.082 0.000 1.186 295 A CA 1.933 53.950 52.037 -0.032 0.000 0.616 295 A CB -1.066 17.916 19.000 -0.030 0.000 0.823 295 A HN 0.409 nan 8.150 nan 0.000 0.442 296 A N 0.381 123.118 122.820 -0.139 0.000 1.933 296 A HA -0.112 4.208 4.320 0.000 0.000 0.218 296 A C 2.523 179.874 177.584 -0.388 0.000 1.175 296 A CA 2.460 54.370 52.037 -0.213 0.000 0.628 296 A CB -0.912 17.953 19.000 -0.224 0.000 0.814 296 A HN 0.958 nan 8.150 nan 0.000 0.444 297 S N -0.435 114.934 115.700 -0.553 0.000 2.371 297 S HA -0.101 4.369 4.470 0.000 0.000 0.224 297 S C 1.990 176.513 174.600 -0.130 0.000 1.029 297 S CA 1.013 58.891 58.200 -0.537 0.000 0.978 297 S CB -0.403 62.539 63.200 -0.431 0.000 0.833 297 S HN 0.585 nan 8.310 nan 0.000 0.466 298 R N 0.650 121.103 120.500 -0.077 0.000 2.148 298 R HA 0.252 4.593 4.340 0.000 0.000 0.223 298 R C 1.900 178.184 176.300 -0.027 0.000 1.088 298 R CA 1.005 57.088 56.100 -0.027 0.000 0.985 298 R CB -0.406 29.887 30.300 -0.012 0.000 0.880 298 R HN 0.426 nan 8.270 nan 0.000 0.451 299 L N 0.446 121.646 121.223 -0.038 0.000 2.554 299 L HA 0.025 4.365 4.340 0.000 0.000 0.226 299 L C 0.216 177.087 176.870 0.001 0.000 1.137 299 L CA 0.249 55.075 54.840 -0.024 0.000 0.863 299 L CB -0.135 41.908 42.059 -0.027 0.000 0.985 299 L HN 0.230 nan 8.230 nan 0.000 0.451 300 Q N 0.801 120.619 119.800 0.029 0.000 2.451 300 Q HA -0.186 4.154 4.340 0.000 0.000 0.305 300 Q C -0.451 175.622 176.000 0.121 0.000 1.345 300 Q CA 0.247 56.116 55.803 0.109 0.000 0.854 300 Q CB -1.609 27.168 28.738 0.065 0.000 1.162 300 Q HN 0.463 nan 8.270 nan 0.000 0.440 301 L N 1.583 122.891 121.223 0.143 0.000 2.416 301 L HA 0.178 4.518 4.340 0.000 0.000 0.272 301 L C -1.260 175.691 176.870 0.135 0.000 1.161 301 L CA -1.615 53.291 54.840 0.109 0.000 0.845 301 L CB 0.068 42.175 42.059 0.080 0.000 1.119 301 L HN 0.019 nan 8.230 nan 0.000 0.464 302 P HA 0.076 nan 4.420 nan 0.000 0.226 302 P C -0.797 176.492 177.300 -0.018 0.000 1.783 302 P CA 0.102 63.199 63.100 -0.005 0.000 0.980 302 P CB -0.237 31.448 31.700 -0.025 0.000 1.967 303 V N -1.381 118.545 119.914 0.020 0.000 2.925 303 V HA 0.599 4.719 4.120 0.000 0.000 0.311 303 V C -0.603 175.478 176.094 -0.021 0.000 1.104 303 V CA -1.181 61.128 62.300 0.015 0.000 0.954 303 V CB 2.431 34.288 31.823 0.057 0.000 1.022 303 V HN -0.079 nan 8.190 nan 0.000 0.427 304 N N 2.817 121.498 118.700 -0.032 0.000 2.426 304 N HA 0.726 5.466 4.740 0.000 0.000 0.275 304 N C -0.916 174.615 175.510 0.034 0.000 1.019 304 N CA -0.156 52.862 53.050 -0.054 0.000 0.941 304 N CB 1.525 39.973 38.487 -0.065 0.000 1.123 304 N HN 0.791 nan 8.380 nan 0.000 0.486 305 I N 1.025 121.637 120.570 0.070 0.000 2.498 305 I HA 0.326 4.496 4.170 0.000 0.000 0.290 305 I C -0.582 175.530 176.117 -0.009 0.000 1.032 305 I CA -1.094 60.255 61.300 0.081 0.000 1.073 305 I CB 2.414 40.507 38.000 0.154 0.000 1.251 305 I HN 0.025 nan 8.210 nan 0.000 0.426 306 V N 5.560 125.429 119.914 -0.074 0.000 2.409 306 V HA 0.787 4.907 4.120 0.000 0.000 0.291 306 V C 0.014 176.036 176.094 -0.121 0.000 1.020 306 V CA -0.075 62.106 62.300 -0.198 0.000 0.848 306 V CB 1.509 33.044 31.823 -0.479 0.000 0.990 306 V HN 0.837 nan 8.190 nan 0.000 0.430 307 G N 5.537 114.279 108.800 -0.095 0.000 2.368 307 G HA2 0.598 4.559 3.960 0.000 0.000 0.320 307 G HA3 0.598 4.559 3.960 0.000 0.000 0.320 307 G C -1.214 173.686 174.900 -0.001 0.000 1.158 307 G CA -0.420 44.665 45.100 -0.024 0.000 0.912 307 G HN 0.807 nan 8.290 nan 0.000 0.456 308 V N 3.566 123.519 119.914 0.065 0.000 2.444 308 V HA 0.461 4.582 4.120 0.000 0.000 0.294 308 V C -0.172 175.989 176.094 0.113 0.000 1.022 308 V CA -0.608 61.767 62.300 0.124 0.000 0.850 308 V CB 1.349 33.315 31.823 0.239 0.000 0.992 308 V HN 0.609 nan 8.190 nan 0.000 0.426 309 L N 4.259 125.522 121.223 0.066 0.000 2.325 309 L HA 0.792 5.132 4.340 0.000 0.000 0.281 309 L C 0.292 177.191 176.870 0.049 0.000 1.004 309 L CA -0.693 54.186 54.840 0.066 0.000 0.823 309 L CB 1.837 43.904 42.059 0.013 0.000 1.236 309 L HN 0.689 nan 8.230 nan 0.000 0.415 310 A N 3.038 125.909 122.820 0.085 0.000 2.366 310 A HA 0.551 4.871 4.320 0.000 0.000 0.322 310 A C -0.322 177.308 177.584 0.077 0.000 1.397 310 A CA -0.340 51.734 52.037 0.062 0.000 0.984 310 A CB -0.013 19.040 19.000 0.088 0.000 1.149 310 A HN 0.775 nan 8.150 nan 0.000 0.540 311 C N 2.513 121.851 119.300 0.062 0.000 2.303 311 C HA 0.911 5.371 4.460 0.000 0.000 0.326 311 C C 0.716 175.742 174.990 0.060 0.000 1.285 311 C CA 0.016 59.094 59.018 0.100 0.000 1.675 311 C CB -0.025 27.812 27.740 0.161 0.000 2.289 311 C HN 1.091 nan 8.230 nan 0.000 0.512 312 A N 2.526 125.378 122.820 0.054 0.000 2.599 312 A HA 0.802 5.122 4.320 0.000 0.000 0.290 312 A C -1.508 176.097 177.584 0.034 0.000 1.101 312 A CA -0.467 51.590 52.037 0.033 0.000 0.674 312 A CB 1.139 20.152 19.000 0.021 0.000 1.277 312 A HN 0.784 nan 8.150 nan 0.000 0.419 313 E N 0.853 121.073 120.200 0.033 0.000 2.185 313 E HA 0.289 4.639 4.350 0.000 0.000 0.261 313 E C -1.185 175.440 176.600 0.043 0.000 0.879 313 E CA -0.633 55.802 56.400 0.058 0.000 0.756 313 E CB 0.887 30.638 29.700 0.085 0.000 1.152 313 E HN 0.541 nan 8.360 nan 0.000 0.416 314 N N 5.737 124.463 118.700 0.043 0.000 2.448 314 N HA 0.124 4.865 4.740 0.000 0.000 0.250 314 N C -0.990 174.541 175.510 0.034 0.000 1.136 314 N CA 0.298 53.360 53.050 0.021 0.000 0.953 314 N CB 0.218 38.702 38.487 -0.006 0.000 1.251 314 N HN 0.501 nan 8.380 nan 0.000 0.502 315 M N 2.189 121.796 119.600 0.012 0.000 2.727 315 M HA 0.486 4.966 4.480 0.000 0.000 0.300 315 M C -0.252 176.008 176.300 -0.067 0.000 1.246 315 M CA -0.776 54.517 55.300 -0.011 0.000 0.835 315 M CB 1.636 34.229 32.600 -0.011 0.000 1.755 315 M HN 0.141 nan 8.290 nan 0.000 0.473 316 I N 2.459 122.949 120.570 -0.133 0.000 2.354 316 I HA 0.355 4.525 4.170 0.000 0.000 0.292 316 I C -0.124 175.901 176.117 -0.152 0.000 0.989 316 I CA -0.363 60.775 61.300 -0.269 0.000 1.188 316 I CB 1.134 38.858 38.000 -0.461 0.000 1.342 316 I HN 0.710 nan 8.210 nan 0.000 0.457 317 N N 4.617 123.280 118.700 -0.062 0.000 3.364 317 N HA 0.076 4.817 4.740 0.000 0.000 0.294 317 N C 0.242 175.827 175.510 0.125 0.000 1.562 317 N CA -0.760 52.299 53.050 0.014 0.000 0.862 317 N CB 0.457 38.943 38.487 -0.001 0.000 1.691 317 N HN 0.585 nan 8.380 nan 0.000 0.572 318 E N -1.037 119.219 120.200 0.093 0.000 2.267 318 E HA -0.019 4.331 4.350 0.000 0.000 0.197 318 E C 0.657 177.326 176.600 0.114 0.000 0.998 318 E CA 1.521 57.984 56.400 0.105 0.000 0.830 318 E CB -0.110 29.626 29.700 0.061 0.000 0.751 318 E HN 0.562 nan 8.360 nan 0.000 0.491 319 A N 1.186 124.078 122.820 0.119 0.000 2.630 319 A HA 0.227 4.547 4.320 0.000 0.000 0.287 319 A C 0.463 178.135 177.584 0.146 0.000 1.040 319 A CA -0.115 51.991 52.037 0.115 0.000 0.971 319 A CB 0.349 19.403 19.000 0.089 0.000 1.241 319 A HN 0.244 nan 8.150 nan 0.000 0.558 320 S N 0.463 116.281 115.700 0.197 0.000 2.608 320 S HA 0.521 4.991 4.470 0.000 0.000 0.261 320 S C 0.643 175.394 174.600 0.252 0.000 1.314 320 S CA -0.262 58.060 58.200 0.203 0.000 0.992 320 S CB 0.064 63.373 63.200 0.183 0.000 0.935 320 S HN 0.716 nan 8.310 nan 0.000 0.564 321 M N 0.340 120.076 119.600 0.226 0.000 2.252 321 M HA 0.395 4.875 4.480 0.000 0.000 0.333 321 M C -0.734 175.712 176.300 0.243 0.000 1.111 321 M CA 0.240 55.705 55.300 0.274 0.000 1.140 321 M CB -0.172 32.572 32.600 0.238 0.000 1.538 321 M HN 0.582 nan 8.290 nan 0.000 0.448 322 K N 1.850 122.346 120.400 0.159 0.000 2.435 322 K HA 0.649 4.969 4.320 0.000 0.000 0.251 322 K C -2.888 173.734 176.600 0.036 0.000 0.954 322 K CA -1.984 54.319 56.287 0.027 0.000 0.820 322 K CB 1.451 33.864 32.500 -0.145 0.000 1.292 322 K HN 0.333 nan 8.250 nan 0.000 0.436 323 P HA -0.025 nan 4.420 nan 0.000 0.265 323 P C -0.634 176.652 177.300 -0.025 0.000 1.193 323 P CA 0.769 63.869 63.100 -0.000 0.000 0.765 323 P CB 0.329 32.022 31.700 -0.012 0.000 0.823 324 D N -0.856 119.532 120.400 -0.020 0.000 2.277 324 D HA -0.117 4.523 4.640 0.000 0.000 0.167 324 D C -0.244 176.002 176.300 -0.090 0.000 0.974 324 D CA 0.907 54.881 54.000 -0.044 0.000 1.013 324 D CB -1.484 39.285 40.800 -0.051 0.000 1.086 324 D HN 0.402 nan 8.370 nan 0.000 0.498 325 D N 0.612 120.943 120.400 -0.114 0.000 2.455 325 D HA 0.274 4.914 4.640 0.000 0.000 0.241 325 D C 0.212 176.264 176.300 -0.414 0.000 1.138 325 D CA 0.369 54.185 54.000 -0.306 0.000 0.877 325 D CB 1.013 41.637 40.800 -0.293 0.000 1.187 325 D HN -0.095 nan 8.370 nan 0.000 0.451 326 V N 3.749 123.320 119.914 -0.570 0.000 2.448 326 V HA 0.451 4.571 4.120 0.000 0.000 0.295 326 V C -0.389 175.352 176.094 -0.588 0.000 1.025 326 V CA -0.680 61.382 62.300 -0.398 0.000 0.859 326 V CB 0.802 32.520 31.823 -0.176 0.000 0.988 326 V HN 0.307 nan 8.190 nan 0.000 0.431 327 F N 0.997 120.980 119.950 0.055 0.000 2.579 327 F HA 0.622 5.149 4.527 -0.000 0.000 0.324 327 F C 0.591 176.422 175.800 0.050 0.000 1.058 327 F CA -0.817 57.215 58.000 0.053 0.000 0.944 327 F CB 2.043 41.081 39.000 0.063 0.000 1.245 327 F HN 0.268 nan 8.300 nan 0.000 0.477 328 T N 1.906 116.606 114.554 0.244 0.000 2.743 328 T HA 0.637 4.987 4.350 0.000 0.000 0.292 328 T C 0.179 174.938 174.700 0.100 0.000 0.972 328 T CA -0.593 61.584 62.100 0.128 0.000 0.967 328 T CB 0.943 69.855 68.868 0.074 0.000 0.926 328 T HN 0.750 nan 8.240 nan 0.000 0.459 329 A N 2.579 125.446 122.820 0.077 0.000 2.327 329 A HA 0.432 4.752 4.320 0.000 0.000 0.255 329 A C 1.602 179.123 177.584 -0.105 0.000 1.099 329 A CA -0.480 51.566 52.037 0.014 0.000 0.801 329 A CB -0.048 19.008 19.000 0.093 0.000 1.062 329 A HN 0.837 nan 8.150 nan 0.000 0.496 330 L N 1.148 122.250 121.223 -0.202 0.000 2.131 330 L HA -0.141 4.200 4.340 0.000 0.000 0.210 330 L C 2.640 179.193 176.870 -0.529 0.000 1.092 330 L CA 2.772 57.419 54.840 -0.323 0.000 0.759 330 L CB -0.553 41.282 42.059 -0.372 0.000 0.903 330 L HN 0.852 nan 8.230 nan 0.000 0.435 331 S N -1.292 113.923 115.700 -0.807 0.000 2.447 331 S HA 0.100 4.570 4.470 0.000 0.000 0.233 331 S C 1.720 176.048 174.600 -0.453 0.000 1.006 331 S CA 0.698 58.175 58.200 -1.205 0.000 0.957 331 S CB -0.396 62.313 63.200 -0.817 0.000 0.773 331 S HN 0.773 nan 8.310 nan 0.000 0.507 332 G N 0.372 109.029 108.800 -0.238 0.000 2.195 332 G HA2 -0.216 3.744 3.960 0.000 0.000 0.224 332 G HA3 -0.216 3.744 3.960 0.000 0.000 0.224 332 G C -0.217 174.648 174.900 -0.058 0.000 0.990 332 G CA 0.030 45.065 45.100 -0.108 0.000 0.639 332 G HN 0.602 nan 8.290 nan 0.000 0.514 333 E N 1.647 121.813 120.200 -0.056 0.000 2.366 333 E HA 0.465 4.815 4.350 0.000 0.000 0.266 333 E C 0.704 177.332 176.600 0.045 0.000 1.051 333 E CA 0.393 56.786 56.400 -0.012 0.000 0.884 333 E CB 0.684 30.364 29.700 -0.033 0.000 1.006 333 E HN 0.388 nan 8.360 nan 0.000 0.417 334 T N -1.219 113.361 114.554 0.044 0.000 2.845 334 T HA 0.435 4.786 4.350 0.000 0.000 0.288 334 T C -0.168 174.600 174.700 0.113 0.000 0.980 334 T CA -0.888 61.256 62.100 0.073 0.000 1.071 334 T CB 0.849 69.741 68.868 0.039 0.000 0.941 334 T HN 0.105 nan 8.240 nan 0.000 0.487 335 V N 2.967 122.984 119.914 0.171 0.000 2.444 335 V HA 0.411 4.531 4.120 0.000 0.000 0.294 335 V C 0.114 176.320 176.094 0.187 0.000 1.022 335 V CA -0.925 61.518 62.300 0.238 0.000 0.850 335 V CB 1.469 33.514 31.823 0.369 0.000 0.992 335 V HN 1.040 nan 8.190 nan 0.000 0.426 336 E N 3.671 123.962 120.200 0.151 0.000 2.229 336 E HA 0.433 4.783 4.350 0.000 0.000 0.283 336 E C -1.151 175.526 176.600 0.128 0.000 1.030 336 E CA -0.438 56.018 56.400 0.093 0.000 0.836 336 E CB 1.612 31.351 29.700 0.066 0.000 1.068 336 E HN 0.505 nan 8.360 nan 0.000 0.401 337 V N 6.943 126.927 119.914 0.116 0.000 2.385 337 V HA 0.077 4.197 4.120 0.000 0.000 0.269 337 V C 0.808 176.942 176.094 0.067 0.000 1.043 337 V CA -0.276 62.098 62.300 0.124 0.000 0.906 337 V CB 1.197 33.149 31.823 0.215 0.000 0.995 337 V HN 0.881 nan 8.190 nan 0.000 0.467 338 M N 2.864 122.495 119.600 0.051 0.000 2.367 338 M HA 0.295 4.775 4.480 0.000 0.000 0.256 338 M C 0.390 176.663 176.300 -0.045 0.000 1.091 338 M CA 0.421 55.737 55.300 0.027 0.000 1.049 338 M CB -0.246 32.395 32.600 0.069 0.000 1.406 338 M HN 0.665 nan 8.290 nan 0.000 0.498 339 N N 0.310 118.952 118.700 -0.097 0.000 2.549 339 N HA 0.137 4.877 4.740 0.000 0.000 0.290 339 N C 0.438 175.879 175.510 -0.114 0.000 1.122 339 N CA 0.169 53.089 53.050 -0.218 0.000 0.885 339 N CB 1.324 39.423 38.487 -0.648 0.000 1.455 339 N HN 0.064 nan 8.380 nan 0.000 0.521 340 T N -0.909 113.616 114.554 -0.049 0.000 3.085 340 T HA -0.043 4.307 4.350 0.000 0.000 0.263 340 T C 0.988 175.669 174.700 -0.032 0.000 1.127 340 T CA 0.762 62.861 62.100 -0.001 0.000 1.103 340 T CB 0.080 68.986 68.868 0.064 0.000 0.921 340 T HN 0.313 nan 8.240 nan 0.000 0.510 341 D N 1.757 122.113 120.400 -0.072 0.000 2.355 341 D HA 0.205 4.845 4.640 0.000 0.000 0.218 341 D C 1.279 177.538 176.300 -0.068 0.000 1.004 341 D CA 0.205 54.162 54.000 -0.072 0.000 0.880 341 D CB -0.301 40.450 40.800 -0.082 0.000 0.911 341 D HN 0.545 nan 8.370 nan 0.000 0.528 342 A N 1.118 123.887 122.820 -0.085 0.000 3.197 342 A HA 0.105 4.425 4.320 0.000 0.000 0.263 342 A C 1.481 179.030 177.584 -0.058 0.000 1.524 342 A CA -0.269 51.732 52.037 -0.061 0.000 1.176 342 A CB -0.357 18.607 19.000 -0.061 0.000 1.096 342 A HN 0.185 nan 8.150 nan 0.000 0.655 343 E N 0.120 120.298 120.200 -0.036 0.000 2.230 343 E HA -0.055 4.295 4.350 0.000 0.000 0.192 343 E C 1.534 178.131 176.600 -0.005 0.000 0.987 343 E CA 1.264 57.651 56.400 -0.022 0.000 0.841 343 E CB -0.808 28.883 29.700 -0.016 0.000 0.783 343 E HN 0.371 nan 8.360 nan 0.000 0.481 344 G N 2.862 111.667 108.800 0.008 0.000 2.421 344 G HA2 -0.338 3.622 3.960 0.000 0.000 0.216 344 G HA3 -0.338 3.622 3.960 0.000 0.000 0.216 344 G C 1.883 176.815 174.900 0.054 0.000 1.171 344 G CA 1.405 46.531 45.100 0.043 0.000 0.775 344 G HN 0.450 nan 8.290 nan 0.000 0.543 345 R N 0.298 120.812 120.500 0.024 0.000 2.152 345 R HA 0.102 4.442 4.340 0.000 0.000 0.232 345 R C 2.297 178.674 176.300 0.128 0.000 1.117 345 R CA 1.078 57.212 56.100 0.056 0.000 0.981 345 R CB -0.628 29.636 30.300 -0.060 0.000 0.870 345 R HN 0.395 nan 8.270 nan 0.000 0.451 346 L N 1.584 122.833 121.223 0.044 0.000 2.023 346 L HA -0.108 4.232 4.340 0.000 0.000 0.205 346 L C 2.744 179.639 176.870 0.042 0.000 1.073 346 L CA 1.169 56.057 54.840 0.080 0.000 0.745 346 L CB -0.510 41.565 42.059 0.027 0.000 0.900 346 L HN 0.150 nan 8.230 nan 0.000 0.435 347 V N -2.592 117.347 119.914 0.043 0.000 2.515 347 V HA -0.185 3.935 4.120 0.000 0.000 0.250 347 V C 2.212 178.351 176.094 0.076 0.000 1.058 347 V CA 1.224 63.559 62.300 0.057 0.000 1.064 347 V CB -0.637 31.221 31.823 0.059 0.000 0.675 347 V HN 0.327 nan 8.190 nan 0.000 0.461 348 L N 0.682 121.954 121.223 0.082 0.000 2.093 348 L HA -0.005 4.335 4.340 0.000 0.000 0.208 348 L C 3.051 179.947 176.870 0.045 0.000 1.085 348 L CA 1.512 56.416 54.840 0.106 0.000 0.755 348 L CB -0.854 41.285 42.059 0.134 0.000 0.904 348 L HN 0.418 nan 8.230 nan 0.000 0.435 349 A N 0.006 122.764 122.820 -0.103 0.000 1.883 349 A HA -0.269 4.051 4.320 0.000 0.000 0.217 349 A C 1.949 179.287 177.584 -0.410 0.000 1.186 349 A CA 2.239 53.931 52.037 -0.575 0.000 0.624 349 A CB -0.593 17.729 19.000 -1.130 0.000 0.822 349 A HN 0.340 nan 8.150 nan 0.000 0.444 350 D N -0.361 119.940 120.400 -0.165 0.000 2.144 350 D HA 0.015 4.655 4.640 0.000 0.000 0.200 350 D C 2.221 178.681 176.300 0.266 0.000 0.978 350 D CA 1.438 55.467 54.000 0.048 0.000 0.833 350 D CB -0.338 40.559 40.800 0.162 0.000 0.961 350 D HN 0.416 nan 8.370 nan 0.000 0.470 351 A N 0.267 123.235 122.820 0.247 0.000 1.897 351 A HA -0.090 4.230 4.320 0.000 0.000 0.215 351 A C 2.479 180.251 177.584 0.314 0.000 1.181 351 A CA 0.945 53.172 52.037 0.316 0.000 0.620 351 A CB -0.644 18.491 19.000 0.225 0.000 0.821 351 A HN 0.130 nan 8.150 nan 0.000 0.443 352 V N -1.298 118.758 119.914 0.237 0.000 2.295 352 V HA -0.228 3.892 4.120 0.000 0.000 0.246 352 V C 2.266 178.507 176.094 0.246 0.000 1.049 352 V CA 2.123 64.551 62.300 0.213 0.000 1.024 352 V CB -0.875 31.102 31.823 0.257 0.000 0.648 352 V HN 0.621 nan 8.190 nan 0.000 0.447 353 F N -0.189 119.863 119.950 0.170 0.000 2.134 353 F HA -0.244 4.283 4.527 0.000 0.000 0.299 353 F C 2.292 178.186 175.800 0.158 0.000 1.097 353 F CA 1.976 60.074 58.000 0.164 0.000 1.264 353 F CB -0.428 38.677 39.000 0.175 0.000 1.001 353 F HN 0.265 nan 8.300 nan 0.000 0.479 354 Y N 0.549 120.972 120.300 0.206 0.000 2.242 354 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 354 Y C 2.298 178.309 175.900 0.185 0.000 1.137 354 Y CA 1.365 59.574 58.100 0.182 0.000 1.181 354 Y CB -0.889 37.799 38.460 0.380 0.000 0.989 354 Y HN 0.056 nan 8.280 nan 0.000 0.527 355 A N 0.184 123.096 122.820 0.153 0.000 1.972 355 A HA -0.225 4.095 4.320 0.000 0.000 0.219 355 A C 2.045 179.639 177.584 0.017 0.000 1.169 355 A CA 1.813 53.895 52.037 0.075 0.000 0.635 355 A CB -0.877 18.170 19.000 0.078 0.000 0.810 355 A HN 0.555 nan 8.150 nan 0.000 0.446 356 N N -0.127 118.527 118.700 -0.077 0.000 2.459 356 N HA -0.102 4.638 4.740 0.000 0.000 0.181 356 N C 1.752 177.138 175.510 -0.205 0.000 1.046 356 N CA 0.900 53.865 53.050 -0.142 0.000 0.904 356 N CB -0.207 38.163 38.487 -0.196 0.000 0.964 356 N HN 0.500 nan 8.380 nan 0.000 0.444 357 Q N -0.888 118.740 119.800 -0.287 0.000 2.170 357 Q HA -0.135 4.205 4.340 0.000 0.000 0.203 357 Q C 0.944 176.748 176.000 -0.327 0.000 0.976 357 Q CA 1.000 56.590 55.803 -0.355 0.000 0.858 357 Q CB -0.332 28.128 28.738 -0.463 0.000 0.907 357 Q HN 0.619 nan 8.270 nan 0.000 0.433 358 Y N 1.164 121.321 120.300 -0.239 0.000 2.632 358 Y HA -0.040 4.510 4.550 0.000 0.000 0.301 358 Y C 0.316 176.145 175.900 -0.119 0.000 1.172 358 Y CA 0.264 58.263 58.100 -0.168 0.000 1.328 358 Y CB -0.056 38.308 38.460 -0.160 0.000 1.016 358 Y HN 0.174 nan 8.280 nan 0.000 0.529 359 Q N -0.183 119.610 119.800 -0.012 0.000 2.453 359 Q HA -0.193 4.147 4.340 0.000 0.000 0.350 359 Q C -2.622 173.382 176.000 0.008 0.000 1.447 359 Q CA -0.343 55.445 55.803 -0.025 0.000 0.968 359 Q CB -1.328 27.386 28.738 -0.040 0.000 1.175 359 Q HN 0.263 nan 8.270 nan 0.000 0.354 360 P HA 0.067 nan 4.420 nan 0.000 0.278 360 P C 0.536 177.849 177.300 0.021 0.000 1.258 360 P CA -0.222 62.890 63.100 0.021 0.000 0.811 360 P CB 1.050 32.757 31.700 0.012 0.000 1.063 361 S N 0.006 115.732 115.700 0.042 0.000 2.414 361 S HA 0.076 4.546 4.470 0.000 0.000 0.227 361 S C 0.728 175.367 174.600 0.066 0.000 1.022 361 S CA 0.543 58.775 58.200 0.055 0.000 0.958 361 S CB -0.316 62.928 63.200 0.073 0.000 0.797 361 S HN 0.392 nan 8.310 nan 0.000 0.493 362 V N 0.430 120.387 119.914 0.072 0.000 3.048 362 V HA 0.551 4.671 4.120 0.000 0.000 0.303 362 V C -1.998 174.097 176.094 0.002 0.000 1.214 362 V CA -1.209 61.122 62.300 0.052 0.000 0.984 362 V CB 2.170 34.055 31.823 0.102 0.000 1.054 362 V HN 0.434 nan 8.190 nan 0.000 0.430 363 I N 6.276 126.795 120.570 -0.084 0.000 2.378 363 I HA 0.537 4.707 4.170 0.000 0.000 0.291 363 I C -0.358 175.635 176.117 -0.205 0.000 0.992 363 I CA -0.389 60.794 61.300 -0.195 0.000 1.154 363 I CB 1.843 39.589 38.000 -0.424 0.000 1.315 363 I HN 0.462 nan 8.210 nan 0.000 0.448 364 M N 5.814 125.358 119.600 -0.093 0.000 2.190 364 M HA 0.305 4.785 4.480 0.000 0.000 0.312 364 M C -1.303 174.937 176.300 -0.100 0.000 0.990 364 M CA -0.687 54.559 55.300 -0.090 0.000 0.927 364 M CB 1.862 34.467 32.600 0.008 0.000 1.571 364 M HN 0.533 nan 8.290 nan 0.000 0.427 365 D N 1.693 122.025 120.400 -0.114 0.000 2.252 365 D HA 0.668 5.308 4.640 0.000 0.000 0.245 365 D C -1.397 174.794 176.300 -0.182 0.000 1.009 365 D CA -0.387 53.630 54.000 0.029 0.000 0.870 365 D CB 1.185 42.148 40.800 0.272 0.000 1.251 365 D HN 0.278 nan 8.370 nan 0.000 0.460 366 F N 0.965 121.082 119.950 0.279 0.000 2.507 366 F HA 0.718 5.245 4.527 0.000 0.000 0.328 366 F C 0.009 175.926 175.800 0.196 0.000 1.136 366 F CA -0.749 57.392 58.000 0.235 0.000 0.930 366 F CB 2.313 41.405 39.000 0.153 0.000 1.166 366 F HN 0.684 nan 8.300 nan 0.000 0.436 367 A N 0.783 123.792 122.820 0.315 0.000 2.547 367 A HA 0.649 4.969 4.320 0.000 0.000 0.297 367 A C -0.497 177.202 177.584 0.190 0.000 1.056 367 A CA -0.879 51.307 52.037 0.247 0.000 0.688 367 A CB 1.068 20.233 19.000 0.274 0.000 1.282 367 A HN 0.702 nan 8.150 nan 0.000 0.400 368 T N 1.587 116.229 114.554 0.148 0.000 3.414 368 T HA 0.441 4.791 4.350 0.000 0.000 0.304 368 T C 0.865 175.628 174.700 0.105 0.000 1.241 368 T CA -0.317 61.848 62.100 0.108 0.000 1.076 368 T CB -0.610 68.305 68.868 0.078 0.000 1.134 368 T HN 0.463 nan 8.240 nan 0.000 0.759 369 L N 1.724 123.028 121.223 0.135 0.000 2.115 369 L HA 0.187 4.528 4.340 0.000 0.000 0.200 369 L C 1.020 177.950 176.870 0.100 0.000 1.094 369 L CA 0.596 55.516 54.840 0.133 0.000 0.769 369 L CB -0.219 41.961 42.059 0.202 0.000 0.931 369 L HN 0.509 nan 8.230 nan 0.000 0.455 370 T N -1.087 113.537 114.554 0.116 0.000 2.823 370 T HA 0.351 4.701 4.350 0.000 0.000 0.279 370 T C 0.825 175.573 174.700 0.080 0.000 0.998 370 T CA -0.197 61.963 62.100 0.100 0.000 0.994 370 T CB 1.871 70.815 68.868 0.127 0.000 0.960 370 T HN 0.290 nan 8.240 nan 0.000 0.448 371 G N 1.075 109.912 108.800 0.060 0.000 2.422 371 G HA2 -0.003 3.957 3.960 0.000 0.000 0.218 371 G HA3 -0.003 3.957 3.960 0.000 0.000 0.218 371 G C 1.629 176.562 174.900 0.054 0.000 1.140 371 G CA 0.612 45.740 45.100 0.046 0.000 0.775 371 G HN 0.825 nan 8.290 nan 0.000 0.545 372 A N 1.132 123.993 122.820 0.068 0.000 1.972 372 A HA 0.298 4.619 4.320 0.000 0.000 0.219 372 A C 2.752 180.390 177.584 0.090 0.000 1.169 372 A CA 2.001 54.082 52.037 0.073 0.000 0.635 372 A CB -0.575 18.472 19.000 0.078 0.000 0.810 372 A HN 0.678 nan 8.150 nan 0.000 0.446 373 A N 0.066 122.956 122.820 0.116 0.000 1.933 373 A HA -0.065 4.256 4.320 0.000 0.000 0.218 373 A C 2.070 179.700 177.584 0.077 0.000 1.175 373 A CA 1.475 53.590 52.037 0.130 0.000 0.628 373 A CB -0.554 18.550 19.000 0.174 0.000 0.814 373 A HN 0.510 nan 8.150 nan 0.000 0.444 374 I N -0.424 120.179 120.570 0.055 0.000 2.252 374 I HA -0.186 3.984 4.170 0.000 0.000 0.245 374 I C 2.247 178.378 176.117 0.023 0.000 1.102 374 I CA 0.970 62.287 61.300 0.027 0.000 1.385 374 I CB -0.324 37.685 38.000 0.016 0.000 1.064 374 I HN 0.134 nan 8.210 nan 0.000 0.414 375 V N 1.120 121.052 119.914 0.030 0.000 2.407 375 V HA -0.278 3.843 4.120 0.000 0.000 0.248 375 V C 2.685 178.791 176.094 0.021 0.000 1.055 375 V CA 1.931 64.245 62.300 0.023 0.000 1.049 375 V CB -1.062 30.777 31.823 0.026 0.000 0.662 375 V HN 0.482 nan 8.190 nan 0.000 0.455 376 A N -0.274 122.566 122.820 0.033 0.000 1.841 376 A HA -0.031 4.289 4.320 0.000 0.000 0.214 376 A C 2.035 179.622 177.584 0.004 0.000 1.195 376 A CA 1.681 53.734 52.037 0.027 0.000 0.611 376 A CB -0.315 18.716 19.000 0.052 0.000 0.835 376 A HN 0.500 nan 8.150 nan 0.000 0.443 377 L N -1.780 119.450 121.223 0.012 0.000 2.766 377 L HA 0.413 4.753 4.340 0.000 0.000 0.242 377 L C 1.018 177.887 176.870 -0.002 0.000 1.136 377 L CA 0.217 55.055 54.840 -0.003 0.000 0.933 377 L CB -0.046 42.034 42.059 0.036 0.000 1.241 377 L HN 0.672 nan 8.230 nan 0.000 0.522 378 G N 0.806 109.607 108.800 0.000 0.000 2.712 378 G HA2 -0.284 3.676 3.960 0.000 0.000 0.683 378 G HA3 -0.284 3.676 3.960 0.000 0.000 0.683 378 G C -0.199 174.693 174.900 -0.013 0.000 1.320 378 G CA -0.029 45.068 45.100 -0.005 0.000 0.847 378 G HN 0.211 nan 8.290 nan 0.000 0.553 379 D N -0.598 119.788 120.400 -0.024 0.000 2.317 379 D HA 0.047 4.687 4.640 0.000 0.000 0.211 379 D C 1.833 178.079 176.300 -0.090 0.000 0.966 379 D CA 1.641 55.611 54.000 -0.049 0.000 0.876 379 D CB 0.155 40.930 40.800 -0.041 0.000 0.927 379 D HN 0.493 nan 8.370 nan 0.000 0.519 380 D N -1.018 119.342 120.400 -0.065 0.000 2.369 380 D HA 0.057 4.697 4.640 0.000 0.000 0.211 380 D C -0.144 176.108 176.300 -0.080 0.000 1.077 380 D CA -0.010 53.940 54.000 -0.084 0.000 0.842 380 D CB 0.029 40.821 40.800 -0.013 0.000 0.947 380 D HN 0.055 nan 8.370 nan 0.000 0.509 381 K N 0.162 120.537 120.400 -0.042 0.000 2.318 381 K HA 0.741 5.061 4.320 0.000 0.000 0.249 381 K C -0.879 175.727 176.600 0.009 0.000 0.942 381 K CA -1.013 55.315 56.287 0.068 0.000 0.808 381 K CB 2.672 35.306 32.500 0.224 0.000 1.189 381 K HN 0.015 nan 8.250 nan 0.000 0.428 382 A N 1.178 124.057 122.820 0.098 0.000 2.303 382 A HA 0.718 5.038 4.320 0.000 0.000 0.317 382 A C -0.692 176.986 177.584 0.157 0.000 1.149 382 A CA -0.637 51.477 52.037 0.128 0.000 0.822 382 A CB 0.971 20.154 19.000 0.305 0.000 1.131 382 A HN 0.736 nan 8.150 nan 0.000 0.493 383 A N 1.026 123.915 122.820 0.116 0.000 2.274 383 A HA 0.694 5.015 4.320 0.000 0.000 0.309 383 A C 0.215 177.744 177.584 -0.093 0.000 1.226 383 A CA 0.167 52.196 52.037 -0.013 0.000 0.853 383 A CB 0.334 19.347 19.000 0.021 0.000 1.146 383 A HN 2.036 nan 8.150 nan 0.000 0.518 384 A N 2.155 124.803 122.820 -0.287 0.000 2.342 384 A HA 0.846 5.166 4.320 0.000 0.000 0.323 384 A C -1.093 176.143 177.584 -0.581 0.000 1.125 384 A CA -0.378 51.460 52.037 -0.332 0.000 0.785 384 A CB 0.488 19.398 19.000 -0.150 0.000 1.221 384 A HN 0.701 nan 8.150 nan 0.000 0.463 385 F N 0.724 120.542 119.950 -0.221 0.000 2.529 385 F HA 0.512 5.039 4.527 0.000 0.000 0.320 385 F C 0.201 175.898 175.800 -0.172 0.000 1.118 385 F CA -0.535 57.394 58.000 -0.118 0.000 0.915 385 F CB 2.347 41.338 39.000 -0.016 0.000 1.161 385 F HN 0.708 nan 8.300 nan 0.000 0.445 386 E N 0.423 120.645 120.200 0.036 0.000 2.202 386 E HA 0.652 5.002 4.350 0.000 0.000 0.272 386 E C -0.983 175.621 176.600 0.007 0.000 0.951 386 E CA -0.902 55.491 56.400 -0.012 0.000 0.813 386 E CB 2.043 31.725 29.700 -0.030 0.000 1.151 386 E HN 0.337 nan 8.360 nan 0.000 0.398 387 S N 2.761 118.460 115.700 -0.002 0.000 2.775 387 S HA 0.349 4.819 4.470 0.000 0.000 0.277 387 S C -0.869 173.743 174.600 0.021 0.000 1.156 387 S CA -0.421 57.776 58.200 -0.004 0.000 1.081 387 S CB -0.910 62.261 63.200 -0.049 0.000 1.054 387 S HN 0.761 nan 8.310 nan 0.000 0.482 388 N N 1.996 120.704 118.700 0.013 0.000 2.741 388 N HA -0.171 4.569 4.740 0.000 0.000 0.250 388 N C -0.431 175.093 175.510 0.024 0.000 1.115 388 N CA 1.067 54.127 53.050 0.017 0.000 0.724 388 N CB -1.372 37.125 38.487 0.017 0.000 1.090 388 N HN 0.636 nan 8.380 nan 0.000 0.558 389 S N -2.102 113.610 115.700 0.020 0.000 2.598 389 S HA 0.289 4.759 4.470 0.000 0.000 0.209 389 S C 0.568 175.174 174.600 0.009 0.000 1.029 389 S CA -0.874 57.338 58.200 0.020 0.000 1.172 389 S CB 1.005 64.215 63.200 0.016 0.000 1.427 389 S HN 0.266 nan 8.310 nan 0.000 0.418 390 K N 0.967 121.376 120.400 0.014 0.000 2.097 390 K HA -0.024 4.297 4.320 0.000 0.000 0.206 390 K C 1.536 178.149 176.600 0.021 0.000 1.049 390 K CA 1.732 58.026 56.287 0.012 0.000 0.933 390 K CB -0.181 32.328 32.500 0.015 0.000 0.717 390 K HN 0.433 nan 8.250 nan 0.000 0.442 391 V N 1.276 121.211 119.914 0.035 0.000 2.283 391 V HA -0.227 3.893 4.120 0.000 0.000 0.243 391 V C 2.169 178.307 176.094 0.073 0.000 1.039 391 V CA 1.615 63.947 62.300 0.053 0.000 1.016 391 V CB -0.294 31.565 31.823 0.060 0.000 0.650 391 V HN 0.293 nan 8.190 nan 0.000 0.449 392 I N -0.329 120.290 120.570 0.081 0.000 2.286 392 I HA -0.246 3.924 4.170 0.000 0.000 0.248 392 I C 2.381 178.504 176.117 0.010 0.000 1.115 392 I CA 1.273 62.635 61.300 0.103 0.000 1.392 392 I CB -0.351 37.708 38.000 0.098 0.000 1.065 392 I HN 0.307 nan 8.210 nan 0.000 0.418 393 L N 1.140 122.352 121.223 -0.017 0.000 2.017 393 L HA -0.201 4.139 4.340 0.000 0.000 0.208 393 L C 2.064 178.932 176.870 -0.003 0.000 1.073 393 L CA 1.964 56.781 54.840 -0.038 0.000 0.745 393 L CB -0.841 41.184 42.059 -0.057 0.000 0.894 393 L HN 0.154 nan 8.230 nan 0.000 0.432 394 N N 0.144 118.854 118.700 0.017 0.000 2.149 394 N HA -0.189 4.551 4.740 0.000 0.000 0.188 394 N C 1.442 176.979 175.510 0.044 0.000 1.019 394 N CA 1.536 54.602 53.050 0.028 0.000 0.857 394 N CB -0.372 38.135 38.487 0.034 0.000 0.997 394 N HN 0.448 nan 8.380 nan 0.000 0.426 395 D N -0.035 120.412 120.400 0.078 0.000 2.144 395 D HA -0.018 4.622 4.640 0.000 0.000 0.200 395 D C 1.962 178.332 176.300 0.117 0.000 0.978 395 D CA 0.538 54.615 54.000 0.128 0.000 0.833 395 D CB -0.107 40.833 40.800 0.234 0.000 0.961 395 D HN 0.327 nan 8.370 nan 0.000 0.470 396 I N 0.398 120.997 120.570 0.049 0.000 2.286 396 I HA -0.164 4.006 4.170 0.000 0.000 0.245 396 I C 2.268 178.382 176.117 -0.004 0.000 1.104 396 I CA 0.472 61.773 61.300 0.001 0.000 1.397 396 I CB -0.016 37.945 38.000 -0.065 0.000 1.072 396 I HN -0.063 nan 8.210 nan 0.000 0.417 397 L N -0.064 121.153 121.223 -0.010 0.000 2.131 397 L HA -0.221 4.119 4.340 0.000 0.000 0.210 397 L C 2.658 179.491 176.870 -0.062 0.000 1.092 397 L CA 1.064 55.868 54.840 -0.059 0.000 0.759 397 L CB -0.571 41.455 42.059 -0.055 0.000 0.903 397 L HN 0.333 nan 8.230 nan 0.000 0.435 398 Q N 0.091 119.882 119.800 -0.015 0.000 2.049 398 Q HA -0.112 4.228 4.340 0.000 0.000 0.198 398 Q C 2.375 178.366 176.000 -0.015 0.000 0.971 398 Q CA 1.542 57.341 55.803 -0.006 0.000 0.833 398 Q CB -0.125 28.625 28.738 0.021 0.000 0.896 398 Q HN 0.519 nan 8.270 nan 0.000 0.434 399 I N 1.006 121.579 120.570 0.004 0.000 2.163 399 I HA -0.320 3.850 4.170 0.000 0.000 0.243 399 I C 2.530 178.613 176.117 -0.056 0.000 1.085 399 I CA 1.534 62.830 61.300 -0.007 0.000 1.347 399 I CB -0.391 37.642 38.000 0.056 0.000 1.044 399 I HN 0.197 nan 8.210 nan 0.000 0.408 400 S N 0.381 116.037 115.700 -0.073 0.000 2.368 400 S HA -0.210 4.260 4.470 0.000 0.000 0.225 400 S C 2.128 176.672 174.600 -0.094 0.000 1.030 400 S CA 1.403 59.535 58.200 -0.114 0.000 0.999 400 S CB -0.913 62.202 63.200 -0.142 0.000 0.844 400 S HN 0.560 nan 8.310 nan 0.000 0.459 401 S N 1.441 117.090 115.700 -0.086 0.000 2.474 401 S HA 0.000 4.470 4.470 0.000 0.000 0.235 401 S C 1.553 176.144 174.600 -0.014 0.000 0.997 401 S CA 0.870 59.042 58.200 -0.047 0.000 0.949 401 S CB -0.510 62.663 63.200 -0.045 0.000 0.766 401 S HN 0.725 nan 8.310 nan 0.000 0.517 402 E N 0.708 120.879 120.200 -0.048 0.000 2.400 402 E HA 0.067 4.418 4.350 0.000 0.000 0.195 402 E C 1.132 177.628 176.600 -0.173 0.000 1.012 402 E CA 0.703 57.056 56.400 -0.079 0.000 0.875 402 E CB 0.492 30.133 29.700 -0.099 0.000 0.859 402 E HN 0.635 nan 8.360 nan 0.000 0.498 403 V N -1.778 118.053 119.914 -0.137 0.000 3.043 403 V HA 0.228 4.348 4.120 0.000 0.000 0.357 403 V C -0.178 176.003 176.094 0.145 0.000 1.372 403 V CA -0.100 62.117 62.300 -0.140 0.000 1.214 403 V CB -0.172 31.549 31.823 -0.171 0.000 1.224 403 V HN 0.075 nan 8.190 nan 0.000 0.507 404 D N 1.044 121.547 120.400 0.171 0.000 2.723 404 D HA -0.211 4.429 4.640 0.000 0.000 0.236 404 D C 0.012 176.383 176.300 0.118 0.000 1.138 404 D CA 1.368 55.481 54.000 0.189 0.000 0.676 404 D CB -1.040 39.922 40.800 0.269 0.000 1.069 404 D HN 0.859 nan 8.370 nan 0.000 0.430 405 E N 0.355 120.568 120.200 0.022 0.000 2.220 405 E HA 0.278 4.628 4.350 0.000 0.000 0.256 405 E C 0.034 176.672 176.600 0.064 0.000 0.881 405 E CA -0.707 55.665 56.400 -0.046 0.000 0.766 405 E CB 1.133 30.554 29.700 -0.465 0.000 1.187 405 E HN 0.276 nan 8.360 nan 0.000 0.419 406 M N 3.284 123.053 119.600 0.282 0.000 2.220 406 M HA 0.196 4.676 4.480 0.000 0.000 0.343 406 M C -0.712 175.678 176.300 0.150 0.000 1.470 406 M CA -0.119 55.285 55.300 0.174 0.000 1.161 406 M CB 0.364 33.157 32.600 0.323 0.000 1.737 406 M HN 0.136 nan 8.290 nan 0.000 0.464 407 V N 4.981 124.757 119.914 -0.229 0.000 2.638 407 V HA 0.598 4.719 4.120 0.000 0.000 0.306 407 V C -0.883 174.887 176.094 -0.540 0.000 1.052 407 V CA -0.664 61.553 62.300 -0.140 0.000 0.885 407 V CB 1.835 33.652 31.823 -0.010 0.000 0.999 407 V HN 0.586 nan 8.190 nan 0.000 0.424 408 F N 1.089 121.065 119.950 0.044 0.000 2.588 408 F HA 0.502 5.029 4.527 0.000 0.000 0.314 408 F C 0.215 175.952 175.800 -0.105 0.000 1.069 408 F CA -0.735 57.255 58.000 -0.016 0.000 0.931 408 F CB 1.928 40.919 39.000 -0.015 0.000 1.260 408 F HN 0.475 nan 8.300 nan 0.000 0.465 409 E N 2.693 122.937 120.200 0.073 0.000 2.313 409 E HA 0.522 4.872 4.350 0.000 0.000 0.276 409 E C -1.441 175.054 176.600 -0.174 0.000 1.031 409 E CA -0.246 56.087 56.400 -0.111 0.000 0.857 409 E CB 0.852 30.516 29.700 -0.060 0.000 1.040 409 E HN 0.543 nan 8.360 nan 0.000 0.408 410 L N 5.714 126.677 121.223 -0.433 0.000 2.341 410 L HA 0.560 4.900 4.340 0.000 0.000 0.267 410 L C -2.199 174.591 176.870 -0.134 0.000 1.009 410 L CA -2.247 52.402 54.840 -0.319 0.000 0.819 410 L CB 2.021 43.830 42.059 -0.418 0.000 1.323 410 L HN 0.527 nan 8.230 nan 0.000 0.425 411 P HA 0.395 nan 4.420 nan 0.000 0.282 411 P C -1.091 176.349 177.300 0.232 0.000 1.259 411 P CA -0.395 62.782 63.100 0.127 0.000 0.826 411 P CB 1.491 33.238 31.700 0.077 0.000 1.064 412 I N 1.316 121.983 120.570 0.162 0.000 2.390 412 I HA 0.275 4.445 4.170 0.000 0.000 0.283 412 I C 1.035 177.179 176.117 0.044 0.000 1.016 412 I CA -0.351 61.006 61.300 0.094 0.000 1.151 412 I CB 1.579 39.607 38.000 0.047 0.000 1.293 412 I HN 0.351 nan 8.210 nan 0.000 0.458 413 T N 1.862 116.438 114.554 0.036 0.000 2.922 413 T HA 0.580 4.930 4.350 0.000 0.000 0.281 413 T C 1.287 175.988 174.700 0.002 0.000 1.005 413 T CA -0.104 62.010 62.100 0.022 0.000 0.982 413 T CB 1.784 70.671 68.868 0.032 0.000 1.158 413 T HN 0.476 nan 8.240 nan 0.000 0.566 414 A N 0.454 123.276 122.820 0.002 0.000 1.978 414 A HA -0.017 4.303 4.320 0.000 0.000 0.220 414 A C 2.379 179.957 177.584 -0.010 0.000 1.170 414 A CA 2.368 54.400 52.037 -0.007 0.000 0.636 414 A CB -1.922 17.079 19.000 0.001 0.000 0.810 414 A HN 0.927 nan 8.150 nan 0.000 0.448 415 T N -0.003 114.557 114.554 0.010 0.000 2.635 415 T HA -0.168 4.182 4.350 0.000 0.000 0.267 415 T C 1.818 176.520 174.700 0.003 0.000 1.040 415 T CA 1.987 64.102 62.100 0.024 0.000 1.156 415 T CB -0.279 68.617 68.868 0.047 0.000 0.863 415 T HN 0.617 nan 8.240 nan 0.000 0.430 416 E N 0.531 120.728 120.200 -0.006 0.000 2.107 416 E HA 0.052 4.402 4.350 0.000 0.000 0.191 416 E C 2.395 178.902 176.600 -0.155 0.000 0.982 416 E CA 0.652 57.024 56.400 -0.048 0.000 0.809 416 E CB -0.139 29.535 29.700 -0.042 0.000 0.756 416 E HN 0.302 nan 8.360 nan 0.000 0.459 417 R N -0.133 120.294 120.500 -0.122 0.000 2.120 417 R HA -0.042 4.298 4.340 0.000 0.000 0.234 417 R C 2.020 178.216 176.300 -0.173 0.000 1.123 417 R CA 1.190 57.204 56.100 -0.143 0.000 0.975 417 R CB -0.128 30.122 30.300 -0.085 0.000 0.866 417 R HN 0.169 nan 8.270 nan 0.000 0.446 418 A N 0.129 122.852 122.820 -0.162 0.000 1.935 418 A HA -0.079 4.241 4.320 0.000 0.000 0.214 418 A C 2.044 179.332 177.584 -0.493 0.000 1.178 418 A CA 1.221 53.126 52.037 -0.220 0.000 0.640 418 A CB -0.219 18.716 19.000 -0.108 0.000 0.825 418 A HN 0.384 nan 8.150 nan 0.000 0.447 419 S N 0.835 116.283 115.700 -0.420 0.000 2.453 419 S HA -0.096 4.374 4.470 0.000 0.000 0.231 419 S C 1.746 176.293 174.600 -0.088 0.000 1.005 419 S CA 0.963 58.885 58.200 -0.464 0.000 0.949 419 S CB -0.949 62.306 63.200 0.091 0.000 0.774 419 S HN 0.782 nan 8.310 nan 0.000 0.510 420 I N -1.299 119.136 120.570 -0.226 0.000 2.916 420 I HA 0.126 4.296 4.170 0.000 0.000 0.267 420 I C 1.627 177.695 176.117 -0.082 0.000 1.263 420 I CA 0.905 62.076 61.300 -0.215 0.000 1.471 420 I CB -0.310 37.409 38.000 -0.469 0.000 1.089 420 I HN 0.082 nan 8.210 nan 0.000 0.468 421 K N 0.061 120.359 120.400 -0.170 0.000 2.358 421 K HA 0.190 4.510 4.320 0.000 0.000 0.197 421 K C -0.067 176.562 176.600 0.048 0.000 1.025 421 K CA -0.027 56.203 56.287 -0.094 0.000 1.104 421 K CB -0.002 32.420 32.500 -0.131 0.000 0.855 421 K HN 0.483 nan 8.250 nan 0.000 0.531 422 H N 0.746 119.861 119.070 0.075 0.000 3.220 422 H HA 0.099 4.655 4.556 0.000 0.000 0.225 422 H C -0.367 175.000 175.328 0.064 0.000 1.869 422 H CA -0.444 55.643 56.048 0.065 0.000 1.428 422 H CB 0.202 30.008 29.762 0.072 0.000 1.792 422 H HN -0.078 nan 8.280 nan 0.000 0.595 423 S N 0.592 116.389 115.700 0.161 0.000 2.500 423 S HA 0.077 4.547 4.470 0.000 0.000 0.301 423 S C 0.640 175.280 174.600 0.066 0.000 1.092 423 S CA -0.976 57.286 58.200 0.104 0.000 1.030 423 S CB 1.176 64.433 63.200 0.095 0.000 1.031 423 S HN 0.446 nan 8.310 nan 0.000 0.483 424 D N 3.313 123.738 120.400 0.043 0.000 2.347 424 D HA 0.094 4.734 4.640 0.000 0.000 0.215 424 D C 1.155 177.465 176.300 0.016 0.000 0.976 424 D CA 0.617 54.630 54.000 0.022 0.000 0.884 424 D CB 0.360 41.166 40.800 0.010 0.000 0.915 424 D HN 0.611 nan 8.370 nan 0.000 0.526 425 I N -1.191 119.390 120.570 0.019 0.000 4.228 425 I HA 0.222 4.392 4.170 0.000 0.000 0.298 425 I C 0.262 176.386 176.117 0.011 0.000 1.206 425 I CA -0.005 61.299 61.300 0.008 0.000 1.322 425 I CB 0.575 38.573 38.000 -0.004 0.000 1.411 425 I HN -0.192 nan 8.210 nan 0.000 0.454 426 A N 0.273 123.107 122.820 0.024 0.000 2.282 426 A HA 0.343 4.663 4.320 0.000 0.000 0.324 426 A C 0.323 177.926 177.584 0.031 0.000 1.119 426 A CA -0.269 51.786 52.037 0.030 0.000 0.880 426 A CB 0.384 19.413 19.000 0.048 0.000 1.294 426 A HN 0.299 nan 8.150 nan 0.000 0.493 427 D N -0.650 119.763 120.400 0.022 0.000 2.144 427 D HA 0.029 4.669 4.640 0.000 0.000 0.200 427 D C 0.265 176.555 176.300 -0.017 0.000 0.978 427 D CA 1.505 55.501 54.000 -0.007 0.000 0.833 427 D CB -0.050 40.734 40.800 -0.026 0.000 0.961 427 D HN 0.377 nan 8.370 nan 0.000 0.470 428 L N -0.359 120.884 121.223 0.034 0.000 2.350 428 L HA 0.506 4.846 4.340 0.000 0.000 0.260 428 L C -0.701 176.296 176.870 0.212 0.000 1.015 428 L CA -0.915 53.973 54.840 0.080 0.000 0.821 428 L CB 3.235 45.315 42.059 0.035 0.000 1.370 428 L HN -0.312 nan 8.230 nan 0.000 0.416 429 V N 1.340 121.430 119.914 0.294 0.000 2.769 429 V HA 0.367 4.487 4.120 0.000 0.000 0.312 429 V C 0.006 176.339 176.094 0.398 0.000 1.061 429 V CA -0.474 62.008 62.300 0.304 0.000 0.931 429 V CB 2.036 34.002 31.823 0.238 0.000 1.010 429 V HN 0.967 nan 8.190 nan 0.000 0.433 430 N N 4.208 123.020 118.700 0.187 0.000 2.336 430 N HA 0.084 4.824 4.740 0.000 0.000 0.189 430 N C 0.050 175.622 175.510 0.103 0.000 1.113 430 N CA 0.183 53.164 53.050 -0.113 0.000 0.858 430 N CB 0.078 38.408 38.487 -0.262 0.000 0.970 430 N HN 0.808 nan 8.380 nan 0.000 0.471 431 H N -1.028 118.009 119.070 -0.056 0.000 3.038 431 H HA 0.249 4.805 4.556 0.000 0.000 0.362 431 H C -1.599 173.392 175.328 -0.562 0.000 1.167 431 H CA -0.335 55.502 56.048 -0.352 0.000 1.197 431 H CB 2.467 32.115 29.762 -0.190 0.000 1.840 431 H HN 0.016 nan 8.280 nan 0.000 0.540 432 T N 2.235 115.946 114.554 -1.405 0.000 2.885 432 T HA 0.204 4.554 4.350 0.000 0.000 0.285 432 T C 0.577 174.780 174.700 -0.827 0.000 1.019 432 T CA -0.646 60.886 62.100 -0.947 0.000 1.010 432 T CB 0.871 69.195 68.868 -0.907 0.000 1.022 432 T HN 0.672 nan 8.240 nan 0.000 0.466 433 N N 2.266 120.734 118.700 -0.387 0.000 2.422 433 N HA 0.120 4.860 4.740 0.000 0.000 0.181 433 N C 1.053 176.464 175.510 -0.165 0.000 1.080 433 N CA 0.100 53.020 53.050 -0.215 0.000 0.893 433 N CB 0.111 38.549 38.487 -0.083 0.000 0.973 433 N HN 0.755 nan 8.380 nan 0.000 0.456 434 G N 0.287 108.979 108.800 -0.179 0.000 2.621 434 G HA2 0.171 4.131 3.960 0.000 0.000 0.271 434 G HA3 0.171 4.131 3.960 0.000 0.000 0.271 434 G C 0.392 175.228 174.900 -0.107 0.000 1.236 434 G CA -0.267 44.770 45.100 -0.105 0.000 0.958 434 G HN -0.024 nan 8.290 nan 0.000 0.512 435 Q N -1.209 118.562 119.800 -0.048 0.000 2.189 435 Q HA 0.468 4.808 4.340 0.000 0.000 0.193 435 Q C 0.938 176.938 176.000 0.001 0.000 1.034 435 Q CA 0.265 56.053 55.803 -0.024 0.000 1.062 435 Q CB 0.548 29.285 28.738 -0.002 0.000 1.118 435 Q HN 1.409 nan 8.270 nan 0.000 0.569 436 G N 0.706 109.525 108.800 0.030 0.000 2.256 436 G HA2 -0.315 3.646 3.960 0.000 0.000 0.272 436 G HA3 -0.315 3.646 3.960 0.000 0.000 0.272 436 G C 0.664 175.617 174.900 0.089 0.000 1.076 436 G CA 0.745 45.888 45.100 0.072 0.000 0.882 436 G HN 0.523 nan 8.290 nan 0.000 0.497 437 K N -0.262 120.169 120.400 0.052 0.000 2.148 437 K HA 0.125 4.445 4.320 0.000 0.000 0.204 437 K C 2.950 179.621 176.600 0.118 0.000 1.050 437 K CA 1.325 57.637 56.287 0.042 0.000 0.942 437 K CB -0.127 32.368 32.500 -0.007 0.000 0.724 437 K HN 0.584 nan 8.250 nan 0.000 0.446 438 A N 1.461 124.361 122.820 0.134 0.000 1.930 438 A HA -0.111 4.210 4.320 0.000 0.000 0.217 438 A C 2.073 179.686 177.584 0.049 0.000 1.175 438 A CA 1.144 53.277 52.037 0.160 0.000 0.627 438 A CB -0.545 18.627 19.000 0.286 0.000 0.815 438 A HN 0.146 nan 8.150 nan 0.000 0.443 439 L N -2.289 119.015 121.223 0.135 0.000 2.093 439 L HA -0.098 4.242 4.340 0.000 0.000 0.208 439 L C 2.481 179.334 176.870 -0.030 0.000 1.085 439 L CA 1.426 56.309 54.840 0.072 0.000 0.755 439 L CB -0.734 41.434 42.059 0.182 0.000 0.904 439 L HN 0.437 nan 8.230 nan 0.000 0.435 440 F N 1.453 121.358 119.950 -0.075 0.000 2.102 440 F HA -0.233 4.294 4.527 0.001 0.000 0.298 440 F C 2.543 178.293 175.800 -0.084 0.000 1.105 440 F CA 1.410 59.367 58.000 -0.070 0.000 1.239 440 F CB -0.235 38.726 39.000 -0.065 0.000 0.991 440 F HN -0.010 nan 8.300 nan 0.000 0.474 441 A N 0.375 123.274 122.820 0.132 0.000 1.908 441 A HA -0.125 4.195 4.320 0.000 0.000 0.218 441 A C 2.398 179.825 177.584 -0.261 0.000 1.181 441 A CA 1.988 54.025 52.037 0.001 0.000 0.627 441 A CB -1.613 17.402 19.000 0.026 0.000 0.818 441 A HN 0.533 nan 8.150 nan 0.000 0.445 442 A N -0.930 121.589 122.820 -0.502 0.000 1.902 442 A HA -0.104 4.217 4.320 0.000 0.000 0.217 442 A C 2.488 179.789 177.584 -0.472 0.000 1.181 442 A CA 2.170 53.745 52.037 -0.769 0.000 0.623 442 A CB -1.008 17.195 19.000 -1.329 0.000 0.818 442 A HN 0.584 nan 8.150 nan 0.000 0.443 443 S N -1.647 113.842 115.700 -0.352 0.000 2.382 443 S HA -0.171 4.299 4.470 0.000 0.000 0.228 443 S C 1.746 176.206 174.600 -0.234 0.000 1.027 443 S CA 1.630 59.663 58.200 -0.277 0.000 0.991 443 S CB -0.524 62.495 63.200 -0.302 0.000 0.823 443 S HN 0.549 nan 8.310 nan 0.000 0.469 444 F N 1.669 121.386 119.950 -0.389 0.000 2.102 444 F HA -0.048 4.480 4.527 0.001 0.000 0.298 444 F C 2.124 177.945 175.800 0.035 0.000 1.105 444 F CA 1.590 59.459 58.000 -0.219 0.000 1.239 444 F CB -0.428 38.444 39.000 -0.214 0.000 0.991 444 F HN 0.056 nan 8.300 nan 0.000 0.474 445 V N 0.030 119.994 119.914 0.084 0.000 2.307 445 V HA -0.289 3.832 4.120 0.000 0.000 0.245 445 V C 2.472 178.576 176.094 0.016 0.000 1.045 445 V CA 2.295 64.621 62.300 0.044 0.000 1.024 445 V CB -1.344 30.360 31.823 -0.198 0.000 0.651 445 V HN 0.587 nan 8.190 nan 0.000 0.449 446 T N -2.343 112.064 114.554 -0.246 0.000 3.072 446 T HA -0.204 4.146 4.350 0.000 0.000 0.266 446 T C 1.675 176.332 174.700 -0.071 0.000 1.127 446 T CA 1.427 63.312 62.100 -0.358 0.000 1.107 446 T CB -0.595 67.997 68.868 -0.460 0.000 0.910 446 T HN 0.659 nan 8.240 nan 0.000 0.513 447 H N 0.581 119.562 119.070 -0.148 0.000 2.387 447 H HA 0.066 4.622 4.556 0.000 0.000 0.299 447 H C 1.102 176.285 175.328 -0.242 0.000 1.090 447 H CA 1.272 57.159 56.048 -0.267 0.000 1.332 447 H CB -0.529 28.931 29.762 -0.503 0.000 1.386 447 H HN 0.468 nan 8.280 nan 0.000 0.516 448 F N 0.028 119.940 119.950 -0.063 0.000 2.811 448 F HA 0.047 4.574 4.527 0.000 0.000 0.301 448 F C 2.293 178.161 175.800 0.113 0.000 1.151 448 F CA 0.686 58.704 58.000 0.030 0.000 1.412 448 F CB 0.088 39.158 39.000 0.117 0.000 1.113 448 F HN 0.275 nan 8.300 nan 0.000 0.579 449 S N -1.532 114.295 115.700 0.210 0.000 2.524 449 S HA 0.441 4.912 4.470 0.000 0.000 0.216 449 S C 1.653 176.270 174.600 0.027 0.000 0.987 449 S CA 0.235 58.526 58.200 0.153 0.000 0.909 449 S CB -0.334 63.044 63.200 0.297 0.000 0.781 449 S HN 0.501 nan 8.310 nan 0.000 0.521 450 G N 2.233 111.000 108.800 -0.055 0.000 2.536 450 G HA2 -0.303 3.657 3.960 0.000 0.000 0.280 450 G HA3 -0.303 3.657 3.960 0.000 0.000 0.280 450 G C 0.371 175.233 174.900 -0.063 0.000 1.152 450 G CA 0.440 45.480 45.100 -0.100 0.000 0.970 450 G HN 0.386 nan 8.290 nan 0.000 0.549 451 Q N 1.181 120.955 119.800 -0.044 0.000 2.319 451 Q HA 0.202 4.542 4.340 0.000 0.000 0.202 451 Q C 1.056 177.053 176.000 -0.005 0.000 0.896 451 Q CA 0.791 56.579 55.803 -0.025 0.000 0.942 451 Q CB 0.195 28.916 28.738 -0.028 0.000 1.083 451 Q HN 0.601 nan 8.270 nan 0.000 0.510 452 T N 3.868 118.420 114.554 -0.002 0.000 2.902 452 T HA 0.113 4.463 4.350 0.000 0.000 0.301 452 T C -2.436 172.285 174.700 0.036 0.000 1.012 452 T CA -0.848 61.255 62.100 0.006 0.000 1.151 452 T CB 0.497 69.357 68.868 -0.013 0.000 0.946 452 T HN -0.008 nan 8.240 nan 0.000 0.542 453 P HA 0.022 nan 4.420 nan 0.000 0.258 453 P C -0.632 176.711 177.300 0.072 0.000 1.172 453 P CA 0.542 63.672 63.100 0.050 0.000 0.762 453 P CB 0.056 31.782 31.700 0.043 0.000 0.764 454 H N 3.189 122.242 119.070 -0.028 0.000 2.782 454 H HA 0.553 5.109 4.556 0.000 0.000 0.347 454 H C -0.840 174.438 175.328 -0.084 0.000 1.038 454 H CA -0.893 55.132 56.048 -0.040 0.000 1.255 454 H CB 0.802 30.553 29.762 -0.019 0.000 1.623 454 H HN 0.231 nan 8.280 nan 0.000 0.525 455 I N 4.269 124.944 120.570 0.175 0.000 2.406 455 I HA 0.142 4.313 4.170 0.000 0.000 0.290 455 I C -0.664 175.355 176.117 -0.164 0.000 0.999 455 I CA -0.710 60.510 61.300 -0.133 0.000 1.124 455 I CB 1.506 39.258 38.000 -0.412 0.000 1.289 455 I HN 0.628 nan 8.210 nan 0.000 0.441 456 H N 6.486 125.363 119.070 -0.323 0.000 2.476 456 H HA 0.502 5.058 4.556 0.000 0.000 0.328 456 H C -1.701 173.450 175.328 -0.295 0.000 1.073 456 H CA -0.558 55.357 56.048 -0.221 0.000 1.229 456 H CB 0.809 30.488 29.762 -0.138 0.000 1.432 456 H HN 0.290 nan 8.280 nan 0.000 0.477 457 F N 3.795 123.462 119.950 -0.471 0.000 2.347 457 F HA 0.176 4.703 4.527 0.000 0.000 0.366 457 F C 0.112 175.695 175.800 -0.361 0.000 1.107 457 F CA -0.896 56.902 58.000 -0.337 0.000 1.058 457 F CB 1.027 39.889 39.000 -0.230 0.000 1.236 457 F HN 0.551 nan 8.300 nan 0.000 0.456 458 D N 5.120 125.464 120.400 -0.094 0.000 2.393 458 D HA 0.190 4.830 4.640 0.000 0.000 0.232 458 D C 0.547 176.926 176.300 0.131 0.000 1.192 458 D CA -0.019 54.012 54.000 0.051 0.000 0.882 458 D CB 0.588 41.520 40.800 0.220 0.000 1.038 458 D HN 0.595 nan 8.370 nan 0.000 0.499 459 I N 0.694 121.344 120.570 0.135 0.000 3.805 459 I HA 0.374 4.544 4.170 0.000 0.000 0.337 459 I C 1.456 177.586 176.117 0.023 0.000 1.539 459 I CA -0.670 60.683 61.300 0.088 0.000 1.176 459 I CB 0.653 38.755 38.000 0.170 0.000 1.248 459 I HN 0.156 nan 8.210 nan 0.000 0.437 460 A N 1.723 124.569 122.820 0.043 0.000 1.940 460 A HA -0.015 4.305 4.320 0.000 0.000 0.219 460 A C 2.201 179.771 177.584 -0.024 0.000 1.176 460 A CA 2.049 54.103 52.037 0.027 0.000 0.631 460 A CB -1.032 17.999 19.000 0.052 0.000 0.814 460 A HN 0.588 nan 8.150 nan 0.000 0.446 461 G N -0.381 108.385 108.800 -0.057 0.000 2.518 461 G HA2 0.008 3.968 3.960 0.000 0.000 0.213 461 G HA3 0.008 3.968 3.960 0.000 0.000 0.213 461 G C -0.284 174.497 174.900 -0.199 0.000 1.226 461 G CA 0.970 46.009 45.100 -0.102 0.000 0.822 461 G HN 0.523 nan 8.290 nan 0.000 0.546 462 P HA 0.147 nan 4.420 nan 0.000 0.241 462 P C 1.570 178.571 177.300 -0.499 0.000 1.191 462 P CA 1.171 63.884 63.100 -0.644 0.000 0.771 462 P CB 0.236 31.042 31.700 -1.490 0.000 0.929 463 A N 0.305 122.964 122.820 -0.269 0.000 2.019 463 A HA -0.000 4.320 4.320 0.000 0.000 0.219 463 A C 1.218 178.691 177.584 -0.186 0.000 1.164 463 A CA 1.530 53.496 52.037 -0.118 0.000 0.644 463 A CB -1.134 17.839 19.000 -0.046 0.000 0.805 463 A HN 0.396 nan 8.150 nan 0.000 0.449 464 T N -4.434 109.982 114.554 -0.230 0.000 2.906 464 T HA 0.576 4.926 4.350 0.000 0.000 0.295 464 T C -0.629 173.949 174.700 -0.205 0.000 1.061 464 T CA -0.170 61.747 62.100 -0.306 0.000 1.000 464 T CB 1.843 70.463 68.868 -0.413 0.000 1.103 464 T HN 0.084 nan 8.240 nan 0.000 0.486 465 T N 0.935 115.380 114.554 -0.182 0.000 2.893 465 T HA 0.456 4.806 4.350 0.000 0.000 0.293 465 T C 0.230 174.884 174.700 -0.077 0.000 1.027 465 T CA -0.738 61.296 62.100 -0.111 0.000 0.988 465 T CB 0.975 69.789 68.868 -0.091 0.000 1.043 465 T HN 0.776 nan 8.240 nan 0.000 0.461 466 N N 2.601 121.275 118.700 -0.043 0.000 2.235 466 N HA 0.182 4.922 4.740 0.000 0.000 0.209 466 N C -0.344 175.164 175.510 -0.003 0.000 1.122 466 N CA -0.347 52.696 53.050 -0.012 0.000 0.845 466 N CB 0.138 38.625 38.487 -0.001 0.000 1.004 466 N HN 0.376 nan 8.380 nan 0.000 0.499 467 K N 0.365 120.757 120.400 -0.014 0.000 2.482 467 K HA 0.688 5.008 4.320 0.000 0.000 0.251 467 K C -1.209 175.385 176.600 -0.010 0.000 0.936 467 K CA -0.603 55.681 56.287 -0.006 0.000 0.791 467 K CB 2.016 34.511 32.500 -0.010 0.000 1.213 467 K HN 0.106 nan 8.250 nan 0.000 0.428 468 A N 2.366 125.193 122.820 0.011 0.000 2.407 468 A HA 0.585 4.905 4.320 0.000 0.000 0.248 468 A C -0.247 177.341 177.584 0.007 0.000 1.082 468 A CA 0.420 52.470 52.037 0.021 0.000 0.785 468 A CB 0.047 19.077 19.000 0.049 0.000 1.020 468 A HN 0.958 nan 8.150 nan 0.000 0.489 469 S N 0.169 115.861 115.700 -0.013 0.000 2.790 469 S HA 0.453 4.923 4.470 0.000 0.000 0.292 469 S C 0.464 175.062 174.600 -0.003 0.000 1.197 469 S CA 0.114 58.273 58.200 -0.068 0.000 0.851 469 S CB -0.174 62.823 63.200 -0.337 0.000 1.217 469 S HN 1.304 nan 8.310 nan 0.000 0.526 470 Y N 0.556 120.916 120.300 0.100 0.000 2.569 470 Y HA 0.308 4.858 4.550 0.001 0.000 0.293 470 Y C 1.260 177.190 175.900 0.050 0.000 1.144 470 Y CA 0.943 59.044 58.100 0.002 0.000 1.321 470 Y CB -0.998 37.282 38.460 -0.300 0.000 0.982 470 Y HN 0.453 nan 8.280 nan 0.000 0.558 471 N N 0.587 119.222 118.700 -0.109 0.000 2.336 471 N HA 0.317 5.058 4.740 0.000 0.000 0.189 471 N C 0.629 176.166 175.510 0.047 0.000 1.113 471 N CA 0.927 53.983 53.050 0.011 0.000 0.858 471 N CB 0.849 39.285 38.487 -0.084 0.000 0.970 471 N HN 0.634 nan 8.380 nan 0.000 0.471 472 G N 0.266 109.105 108.800 0.065 0.000 2.331 472 G HA2 -0.079 3.881 3.960 0.000 0.000 0.402 472 G HA3 -0.079 3.881 3.960 0.000 0.000 0.402 472 G C -3.085 171.873 174.900 0.097 0.000 1.275 472 G CA -0.941 44.230 45.100 0.119 0.000 1.003 472 G HN -0.061 nan 8.290 nan 0.000 0.500 473 P HA 0.340 nan 4.420 nan 0.000 0.279 473 P C -0.193 177.154 177.300 0.078 0.000 1.282 473 P CA -0.361 62.807 63.100 0.113 0.000 0.788 473 P CB 0.570 32.357 31.700 0.146 0.000 1.139 474 K N -0.297 120.140 120.400 0.063 0.000 2.518 474 K HA 0.356 4.676 4.320 0.000 0.000 0.276 474 K C 0.945 177.559 176.600 0.023 0.000 0.974 474 K CA 1.307 57.613 56.287 0.032 0.000 0.986 474 K CB -0.589 31.941 32.500 0.049 0.000 0.901 474 K HN 0.903 nan 8.250 nan 0.000 0.497 475 G N 1.966 110.718 108.800 -0.081 0.000 2.337 475 G HA2 -0.138 3.822 3.960 0.000 0.000 0.197 475 G HA3 -0.138 3.822 3.960 0.000 0.000 0.197 475 G C -2.940 171.713 174.900 -0.411 0.000 1.238 475 G CA -1.060 43.891 45.100 -0.248 0.000 1.119 475 G HN 0.460 nan 8.290 nan 0.000 0.514 476 P HA 0.184 nan 4.420 nan 0.000 0.268 476 P C 0.863 178.034 177.300 -0.215 0.000 1.204 476 P CA 1.273 64.137 63.100 -0.393 0.000 0.768 476 P CB 0.983 32.514 31.700 -0.281 0.000 0.842 477 T N -1.796 112.671 114.554 -0.145 0.000 3.014 477 T HA 0.242 4.592 4.350 0.000 0.000 0.250 477 T C 1.311 175.992 174.700 -0.031 0.000 1.060 477 T CA 0.620 62.688 62.100 -0.054 0.000 1.040 477 T CB -0.764 68.129 68.868 0.042 0.000 0.971 477 T HN 0.635 nan 8.240 nan 0.000 0.497 478 G N 1.373 110.149 108.800 -0.040 0.000 2.198 478 G HA2 -0.241 3.719 3.960 0.000 0.000 0.257 478 G HA3 -0.241 3.719 3.960 0.000 0.000 0.257 478 G C -0.144 174.753 174.900 -0.005 0.000 1.042 478 G CA -0.152 44.921 45.100 -0.045 0.000 0.791 478 G HN 0.607 nan 8.290 nan 0.000 0.502 479 F N 0.139 120.032 119.950 -0.095 0.000 2.602 479 F HA 0.381 4.909 4.527 0.001 0.000 0.367 479 F C 1.708 177.445 175.800 -0.105 0.000 1.126 479 F CA 1.404 59.358 58.000 -0.078 0.000 1.321 479 F CB 0.375 39.343 39.000 -0.053 0.000 1.094 479 F HN 0.278 nan 8.300 nan 0.000 0.594 480 M N 2.486 121.760 119.600 -0.543 0.000 2.957 480 M HA -0.311 4.169 4.480 0.000 0.000 0.196 480 M C 1.332 177.432 176.300 -0.333 0.000 0.616 480 M CA 1.322 56.376 55.300 -0.410 0.000 0.750 480 M CB -2.109 30.365 32.600 -0.210 0.000 2.689 480 M HN 0.686 nan 8.290 nan 0.000 0.285 481 I N 0.570 120.975 120.570 -0.275 0.000 2.151 481 I HA -0.230 3.940 4.170 0.000 0.000 0.243 481 I C -0.547 175.478 176.117 -0.152 0.000 1.080 481 I CA 2.312 63.487 61.300 -0.207 0.000 1.339 481 I CB -1.433 36.476 38.000 -0.152 0.000 1.039 481 I HN 0.251 nan 8.210 nan 0.000 0.409 482 P HA -0.128 nan 4.420 nan 0.000 0.215 482 P C 1.677 178.916 177.300 -0.102 0.000 1.153 482 P CA 1.597 64.637 63.100 -0.101 0.000 0.853 482 P CB -0.129 31.518 31.700 -0.088 0.000 0.788 483 T N -0.171 114.285 114.554 -0.163 0.000 2.674 483 T HA -0.096 4.254 4.350 0.000 0.000 0.265 483 T C 1.713 176.400 174.700 -0.023 0.000 1.039 483 T CA 1.088 63.114 62.100 -0.125 0.000 1.150 483 T CB -0.697 68.042 68.868 -0.215 0.000 0.864 483 T HN -0.052 nan 8.240 nan 0.000 0.427 484 I N 1.120 121.663 120.570 -0.045 0.000 2.252 484 I HA -0.070 4.100 4.170 0.000 0.000 0.245 484 I C 2.573 178.791 176.117 0.167 0.000 1.102 484 I CA 0.870 62.222 61.300 0.085 0.000 1.385 484 I CB -1.514 36.498 38.000 0.020 0.000 1.064 484 I HN 0.110 nan 8.210 nan 0.000 0.414 485 V N 0.830 120.776 119.914 0.053 0.000 2.287 485 V HA -0.304 3.816 4.120 0.000 0.000 0.248 485 V C 2.661 178.790 176.094 0.059 0.000 1.053 485 V CA 1.966 64.292 62.300 0.044 0.000 1.027 485 V CB -0.728 31.092 31.823 -0.006 0.000 0.646 485 V HN 0.377 nan 8.190 nan 0.000 0.447 486 Q N -0.885 118.946 119.800 0.052 0.000 2.084 486 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 486 Q C 1.849 177.904 176.000 0.091 0.000 0.978 486 Q CA 2.346 58.174 55.803 0.042 0.000 0.844 486 Q CB -0.557 28.185 28.738 0.006 0.000 0.898 486 Q HN 0.739 nan 8.270 nan 0.000 0.426 487 W N -0.063 121.223 121.300 -0.023 0.000 2.381 487 W HA -0.087 4.573 4.660 0.001 0.000 0.301 487 W C 1.377 177.904 176.519 0.014 0.000 1.205 487 W CA 1.359 58.705 57.345 0.002 0.000 1.285 487 W CB -0.198 29.275 29.460 0.022 0.000 1.133 487 W HN 0.192 nan 8.180 nan 0.000 0.521 488 L N 0.701 121.970 121.223 0.077 0.000 2.131 488 L HA -0.197 4.143 4.340 0.000 0.000 0.210 488 L C 2.362 179.137 176.870 -0.158 0.000 1.092 488 L CA 1.434 56.212 54.840 -0.102 0.000 0.759 488 L CB -0.750 41.358 42.059 0.082 0.000 0.903 488 L HN -0.085 nan 8.230 nan 0.000 0.435 489 K N -0.173 120.173 120.400 -0.089 0.000 2.362 489 K HA -0.157 4.163 4.320 0.000 0.000 0.200 489 K C 1.471 178.000 176.600 -0.119 0.000 1.046 489 K CA 0.910 57.151 56.287 -0.076 0.000 0.952 489 K CB 0.033 32.513 32.500 -0.033 0.000 0.753 489 K HN 0.437 nan 8.250 nan 0.000 0.466 490 Q N -0.009 119.670 119.800 -0.203 0.000 2.220 490 Q HA 0.064 4.405 4.340 0.000 0.000 0.205 490 Q C -0.047 175.782 176.000 -0.285 0.000 0.865 490 Q CA -0.095 55.581 55.803 -0.211 0.000 0.960 490 Q CB 0.714 29.339 28.738 -0.188 0.000 1.097 490 Q HN 0.146 nan 8.270 nan 0.000 0.493 491 Q N 0.000 119.603 119.800 -0.328 0.000 2.315 491 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 491 Q CA 0.000 55.614 55.803 -0.315 0.000 1.022 491 Q CB 0.000 28.492 28.738 -0.410 0.000 1.108 491 Q HN 0.000 nan 8.270 nan 0.000 0.481