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 3e48_1_B DATA FIRST_RESID 2 DATA SEQUENCE NIXLTGATGH LGTHITNQAI ANHIDHFHIG VRNVEKVPDD WRGKVSVRQL DATA SEQUENCE DYFNQESXVE AFKGXDTVVF IPSIIHPSFK RIPEVENLVY AAKQSGVAHI DATA SEQUENCE IFIGYYADQH NNPFHXSPYF GYASRLLSTS GIDYTYVRXA XYXDPLKPYL DATA SEQUENCE PELXNXHKLI YPAGDGRINY ITRNDIARGV IAIIKNPDTW GKRYLLSGYS DATA SEQUENCE YDXKELAAIL SEASGTEIKY EPVSLETFAE XYDEPKGFGA LLASXYHAGA DATA SEQUENCE RGLLDQESND FKQLVNDQPQ TLQSFLQENI LEHHHHHH 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.518 175.510 0.013 0.000 1.280 2 N CA 0.000 53.082 53.050 0.054 0.000 0.885 2 N CB 0.000 38.445 38.487 -0.070 0.000 1.341 6 T N 0.899 115.507 114.554 0.089 0.000 2.922 6 T HA 0.624 4.946 4.350 -0.046 0.000 0.285 6 T C 0.980 175.737 174.700 0.095 0.000 1.005 6 T CA 0.109 62.312 62.100 0.172 0.000 1.061 6 T CB 1.479 70.540 68.868 0.321 0.000 1.007 6 T HN 2.148 nan 8.240 nan 0.000 0.502 7 G N 0.724 109.568 108.800 0.073 0.000 2.249 7 G HA2 -0.116 3.816 3.960 -0.046 0.000 0.273 7 G HA3 -0.116 3.816 3.960 -0.046 0.000 0.273 7 G C 1.000 175.928 174.900 0.047 0.000 1.036 7 G CA 0.171 45.259 45.100 -0.020 0.000 0.824 7 G HN 1.520 nan 8.290 nan 0.000 0.504 8 A N -0.412 122.477 122.820 0.116 0.000 2.076 8 A HA 0.130 4.422 4.320 -0.046 0.000 0.220 8 A C 2.487 180.248 177.584 0.295 0.000 1.160 8 A CA 2.575 54.733 52.037 0.202 0.000 0.653 8 A CB -0.533 18.612 19.000 0.242 0.000 0.801 8 A HN 1.558 nan 8.150 nan 0.000 0.455 9 T N -2.985 111.681 114.554 0.187 0.000 3.129 9 T HA 0.379 4.702 4.350 -0.046 0.000 0.251 9 T C 1.007 175.700 174.700 -0.013 0.000 1.117 9 T CA 0.324 62.484 62.100 0.099 0.000 1.034 9 T CB -0.164 68.701 68.868 -0.006 0.000 0.968 9 T HN 0.411 nan 8.240 nan 0.000 0.526 10 G N 0.143 108.936 108.800 -0.012 0.000 2.653 10 G HA2 0.274 4.206 3.960 -0.046 0.000 0.265 10 G HA3 0.274 4.206 3.960 -0.046 0.000 0.265 10 G C 0.572 175.436 174.900 -0.060 0.000 1.237 10 G CA -0.470 44.572 45.100 -0.098 0.000 0.946 10 G HN 0.262 nan 8.290 nan 0.000 0.522 11 H N -0.544 118.534 119.070 0.014 0.000 2.267 11 H HA -0.130 4.399 4.556 -0.046 0.000 0.297 11 H C 2.485 177.873 175.328 0.099 0.000 1.080 11 H CA 1.785 57.843 56.048 0.017 0.000 1.278 11 H CB -0.339 29.386 29.762 -0.061 0.000 1.365 11 H HN 0.272 nan 8.280 nan 0.000 0.489 12 L N 0.821 122.151 121.223 0.178 0.000 2.056 12 L HA 0.018 4.330 4.340 -0.046 0.000 0.207 12 L C 2.559 179.547 176.870 0.196 0.000 1.078 12 L CA 1.915 56.857 54.840 0.170 0.000 0.749 12 L CB -1.012 41.125 42.059 0.130 0.000 0.901 12 L HN 0.270 nan 8.230 nan 0.000 0.433 13 G N -1.718 107.172 108.800 0.150 0.000 2.442 13 G HA2 -0.265 3.667 3.960 -0.046 0.000 0.219 13 G HA3 -0.265 3.667 3.960 -0.046 0.000 0.219 13 G C 1.436 176.456 174.900 0.199 0.000 1.141 13 G CA 1.254 46.446 45.100 0.153 0.000 0.763 13 G HN 0.439 nan 8.290 nan 0.000 0.554 14 T N 0.051 114.739 114.554 0.224 0.000 2.746 14 T HA -0.074 4.249 4.350 -0.046 0.000 0.267 14 T C 2.071 176.863 174.700 0.152 0.000 1.039 14 T CA 1.128 63.399 62.100 0.286 0.000 1.142 14 T CB -0.337 68.622 68.868 0.151 0.000 0.866 14 T HN 0.364 nan 8.240 nan 0.000 0.444 15 H N 0.725 119.871 119.070 0.127 0.000 2.290 15 H HA 0.008 4.537 4.556 -0.046 0.000 0.298 15 H C 2.411 177.759 175.328 0.032 0.000 1.087 15 H CA 1.397 57.492 56.048 0.078 0.000 1.291 15 H CB -0.400 29.398 29.762 0.060 0.000 1.369 15 H HN 0.338 nan 8.280 nan 0.000 0.492 16 I N 0.435 121.105 120.570 0.167 0.000 2.226 16 I HA -0.240 3.903 4.170 -0.046 0.000 0.245 16 I C 2.413 178.488 176.117 -0.069 0.000 1.100 16 I CA 1.386 62.730 61.300 0.074 0.000 1.374 16 I CB -0.384 37.687 38.000 0.118 0.000 1.057 16 I HN 0.194 nan 8.210 nan 0.000 0.413 17 T N 0.587 115.067 114.554 -0.123 0.000 2.737 17 T HA -0.110 4.212 4.350 -0.046 0.000 0.265 17 T C 1.747 176.125 174.700 -0.538 0.000 1.038 17 T CA 1.279 63.102 62.100 -0.463 0.000 1.144 17 T CB -0.294 68.080 68.868 -0.823 0.000 0.866 17 T HN 0.293 nan 8.240 nan 0.000 0.434 18 N N 1.336 119.881 118.700 -0.258 0.000 2.166 18 N HA -0.062 4.650 4.740 -0.046 0.000 0.186 18 N C 2.042 177.445 175.510 -0.179 0.000 1.019 18 N CA 0.982 53.940 53.050 -0.154 0.000 0.856 18 N CB -0.246 38.263 38.487 0.036 0.000 0.993 18 N HN 0.538 nan 8.380 nan 0.000 0.426 19 Q N 0.247 119.962 119.800 -0.142 0.000 2.167 19 Q HA 0.069 4.381 4.340 -0.046 0.000 0.202 19 Q C 2.022 177.878 176.000 -0.239 0.000 0.970 19 Q CA 1.152 56.876 55.803 -0.133 0.000 0.855 19 Q CB -0.045 28.663 28.738 -0.049 0.000 0.911 19 Q HN 0.367 nan 8.270 nan 0.000 0.438 20 A N 0.924 123.519 122.820 -0.375 0.000 1.930 20 A HA -0.155 4.138 4.320 -0.046 0.000 0.217 20 A C 1.940 179.219 177.584 -0.510 0.000 1.175 20 A CA 0.960 52.670 52.037 -0.544 0.000 0.627 20 A CB -0.337 17.955 19.000 -1.180 0.000 0.815 20 A HN 0.223 nan 8.150 nan 0.000 0.443 21 I N 0.010 120.284 120.570 -0.494 0.000 2.252 21 I HA -0.199 3.944 4.170 -0.046 0.000 0.245 21 I C 2.898 178.808 176.117 -0.345 0.000 1.102 21 I CA 1.398 62.477 61.300 -0.368 0.000 1.385 21 I CB -1.602 36.206 38.000 -0.319 0.000 1.064 21 I HN 0.354 nan 8.210 nan 0.000 0.414 22 A N 0.801 123.426 122.820 -0.325 0.000 1.972 22 A HA -0.189 4.103 4.320 -0.046 0.000 0.219 22 A C 1.897 179.137 177.584 -0.574 0.000 1.169 22 A CA 1.757 53.573 52.037 -0.368 0.000 0.635 22 A CB -0.895 17.983 19.000 -0.205 0.000 0.810 22 A HN 0.473 nan 8.150 nan 0.000 0.446 23 N N -0.557 117.892 118.700 -0.418 0.000 2.383 23 N HA 0.047 4.760 4.740 -0.046 0.000 0.192 23 N C -0.539 174.828 175.510 -0.239 0.000 1.141 23 N CA 0.161 53.025 53.050 -0.310 0.000 0.851 23 N CB -0.041 38.348 38.487 -0.163 0.000 0.976 23 N HN 0.467 nan 8.380 nan 0.000 0.465 24 H N -0.848 118.157 119.070 -0.108 0.000 2.692 24 H HA -0.172 4.357 4.556 -0.045 0.000 0.316 24 H C -0.381 174.889 175.328 -0.096 0.000 1.176 24 H CA 0.500 56.487 56.048 -0.101 0.000 1.142 24 H CB -2.215 27.505 29.762 -0.070 0.000 1.475 24 H HN 0.350 nan 8.280 nan 0.000 0.423 25 I N 1.413 121.946 120.570 -0.062 0.000 2.436 25 I HA 0.008 4.151 4.170 -0.046 0.000 0.289 25 I C 1.104 177.229 176.117 0.013 0.000 1.083 25 I CA 0.270 61.566 61.300 -0.006 0.000 1.372 25 I CB 0.565 38.562 38.000 -0.005 0.000 1.408 25 I HN 0.096 nan 8.210 nan 0.000 0.516 26 D N 4.970 125.358 120.400 -0.020 0.000 2.348 26 D HA 0.179 4.792 4.640 -0.046 0.000 0.249 26 D C 0.484 176.728 176.300 -0.092 0.000 1.110 26 D CA 0.304 54.189 54.000 -0.192 0.000 0.967 26 D CB 0.487 41.002 40.800 -0.476 0.000 1.139 26 D HN 0.541 nan 8.370 nan 0.000 0.466 27 H N -0.091 119.045 119.070 0.110 0.000 2.899 27 H HA -0.237 4.291 4.556 -0.046 0.000 0.282 27 H C -0.529 174.915 175.328 0.193 0.000 1.198 27 H CA 0.409 56.544 56.048 0.145 0.000 1.140 27 H CB -2.348 27.521 29.762 0.180 0.000 1.317 27 H HN 0.254 nan 8.280 nan 0.000 0.375 28 F N 1.946 121.897 119.950 0.001 0.000 2.411 28 F HA 0.390 4.890 4.527 -0.045 0.000 0.355 28 F C 0.738 176.465 175.800 -0.122 0.000 1.117 28 F CA -0.293 57.717 58.000 0.017 0.000 1.139 28 F CB 0.531 39.498 39.000 -0.054 0.000 1.120 28 F HN 0.060 nan 8.300 nan 0.000 0.493 29 H N 5.185 124.118 119.070 -0.228 0.000 2.731 29 H HA 0.640 5.168 4.556 -0.046 0.000 0.368 29 H C -0.519 174.716 175.328 -0.156 0.000 1.168 29 H CA -0.861 55.137 56.048 -0.083 0.000 1.181 29 H CB 1.684 31.419 29.762 -0.046 0.000 1.743 29 H HN 0.561 nan 8.280 nan 0.000 0.547 30 I N -1.416 119.235 120.570 0.136 0.000 2.689 30 I HA 0.826 4.968 4.170 -0.046 0.000 0.299 30 I C -0.337 175.874 176.117 0.157 0.000 1.059 30 I CA -1.100 60.275 61.300 0.124 0.000 1.055 30 I CB 2.512 40.624 38.000 0.186 0.000 1.243 30 I HN 0.682 nan 8.210 nan 0.000 0.425 31 G N 5.125 114.019 108.800 0.157 0.000 2.605 31 G HA2 0.608 4.541 3.960 -0.046 0.000 0.304 31 G HA3 0.608 4.541 3.960 -0.046 0.000 0.304 31 G C -0.713 174.268 174.900 0.136 0.000 1.333 31 G CA -0.591 44.612 45.100 0.171 0.000 0.973 31 G HN 0.861 nan 8.290 nan 0.000 0.507 32 V N 0.827 120.802 119.914 0.101 0.000 3.001 32 V HA 0.629 4.721 4.120 -0.046 0.000 0.314 32 V C 1.132 177.233 176.094 0.012 0.000 1.099 32 V CA -1.226 61.102 62.300 0.046 0.000 0.989 32 V CB 1.899 33.762 31.823 0.067 0.000 1.040 32 V HN 0.828 nan 8.190 nan 0.000 0.434 33 R N 1.580 122.056 120.500 -0.040 0.000 2.093 33 R HA 0.160 4.472 4.340 -0.046 0.000 0.224 33 R C -0.143 176.147 176.300 -0.017 0.000 1.101 33 R CA 1.085 57.163 56.100 -0.038 0.000 0.979 33 R CB -0.226 30.029 30.300 -0.076 0.000 0.877 33 R HN 0.707 nan 8.270 nan 0.000 0.441 34 N N 0.443 119.131 118.700 -0.021 0.000 2.569 34 N HA 0.168 4.881 4.740 -0.046 0.000 0.254 34 N C 0.056 175.562 175.510 -0.007 0.000 1.004 34 N CA -0.271 52.769 53.050 -0.017 0.000 0.904 34 N CB 2.323 40.791 38.487 -0.032 0.000 1.165 34 N HN -0.141 nan 8.380 nan 0.000 0.513 35 V N 0.960 120.880 119.914 0.010 0.000 2.720 35 V HA -0.159 3.934 4.120 -0.046 0.000 0.256 35 V C 1.622 177.715 176.094 -0.001 0.000 1.082 35 V CA 1.340 63.653 62.300 0.023 0.000 1.101 35 V CB -0.247 31.598 31.823 0.036 0.000 0.693 35 V HN 0.613 nan 8.190 nan 0.000 0.479 36 E N 0.217 120.408 120.200 -0.015 0.000 2.478 36 E HA -0.115 4.208 4.350 -0.046 0.000 0.198 36 E C 1.582 178.147 176.600 -0.058 0.000 1.046 36 E CA 0.505 56.886 56.400 -0.031 0.000 0.870 36 E CB -0.033 29.651 29.700 -0.027 0.000 0.818 36 E HN 0.458 nan 8.360 nan 0.000 0.527 37 K N -0.063 120.296 120.400 -0.068 0.000 2.387 37 K HA 0.137 4.430 4.320 -0.046 0.000 0.198 37 K C -0.073 176.422 176.600 -0.176 0.000 1.022 37 K CA -0.061 56.160 56.287 -0.110 0.000 1.128 37 K CB 0.718 33.159 32.500 -0.098 0.000 0.853 37 K HN -0.157 nan 8.250 nan 0.000 0.523 38 V N 3.303 123.128 119.914 -0.149 0.000 2.488 38 V HA 0.167 4.259 4.120 -0.046 0.000 0.277 38 V C -2.149 173.731 176.094 -0.358 0.000 1.046 38 V CA -1.949 60.211 62.300 -0.232 0.000 0.986 38 V CB 0.815 32.635 31.823 -0.005 0.000 0.989 38 V HN 0.083 nan 8.190 nan 0.000 0.475 39 P HA 0.055 nan 4.420 nan 0.000 0.265 39 P C 0.553 177.656 177.300 -0.327 0.000 1.193 39 P CA 0.014 62.733 63.100 -0.636 0.000 0.765 39 P CB 0.486 31.510 31.700 -1.127 0.000 0.823 40 D N 1.647 121.943 120.400 -0.174 0.000 2.182 40 D HA -0.160 4.453 4.640 -0.046 0.000 0.201 40 D C 0.870 177.176 176.300 0.009 0.000 0.986 40 D CA 1.274 55.239 54.000 -0.058 0.000 0.847 40 D CB -0.092 40.681 40.800 -0.045 0.000 0.942 40 D HN 0.463 nan 8.370 nan 0.000 0.467 41 D N -0.225 120.179 120.400 0.008 0.000 2.264 41 D HA -0.128 4.484 4.640 -0.046 0.000 0.208 41 D C 1.691 178.157 176.300 0.277 0.000 0.966 41 D CA 0.422 54.492 54.000 0.117 0.000 0.864 41 D CB -0.182 40.691 40.800 0.121 0.000 0.933 41 D HN 0.373 nan 8.370 nan 0.000 0.499 42 W N 1.523 122.819 121.300 -0.007 0.000 2.678 42 W HA 0.034 4.667 4.660 -0.046 0.000 0.256 42 W C 0.717 177.239 176.519 0.006 0.000 1.280 42 W CA -0.331 57.013 57.345 -0.002 0.000 1.345 42 W CB -0.377 29.088 29.460 0.008 0.000 1.118 42 W HN -0.229 nan 8.180 nan 0.000 0.629 43 R N 0.919 121.549 120.500 0.217 0.000 2.484 43 R HA 0.238 4.550 4.340 -0.046 0.000 0.293 43 R C 1.347 177.703 176.300 0.094 0.000 1.023 43 R CA 0.874 57.052 56.100 0.130 0.000 1.037 43 R CB -0.582 29.768 30.300 0.083 0.000 0.951 43 R HN 0.323 nan 8.270 nan 0.000 0.418 44 G N 2.493 111.336 108.800 0.072 0.000 2.176 44 G HA2 -0.354 3.579 3.960 -0.046 0.000 0.253 44 G HA3 -0.354 3.579 3.960 -0.046 0.000 0.253 44 G C 0.802 175.719 174.900 0.029 0.000 0.979 44 G CA 0.584 45.710 45.100 0.044 0.000 0.641 44 G HN 0.575 nan 8.290 nan 0.000 0.530 45 K N -0.670 119.752 120.400 0.036 0.000 2.365 45 K HA 0.483 4.775 4.320 -0.046 0.000 0.195 45 K C 0.689 177.269 176.600 -0.033 0.000 1.079 45 K CA 1.068 57.350 56.287 -0.007 0.000 0.979 45 K CB 1.314 33.803 32.500 -0.020 0.000 0.929 45 K HN 0.864 nan 8.250 nan 0.000 0.523 46 V N -1.790 118.126 119.914 0.004 0.000 3.049 46 V HA 0.484 4.577 4.120 -0.046 0.000 0.309 46 V C -0.786 175.322 176.094 0.024 0.000 1.148 46 V CA -1.060 61.254 62.300 0.023 0.000 0.990 46 V CB 2.058 33.920 31.823 0.064 0.000 1.039 46 V HN -0.123 nan 8.190 nan 0.000 0.430 47 S N 1.860 117.525 115.700 -0.060 0.000 2.499 47 S HA 0.703 5.145 4.470 -0.046 0.000 0.279 47 S C -0.229 174.432 174.600 0.101 0.000 1.219 47 S CA -0.498 57.694 58.200 -0.014 0.000 1.062 47 S CB 1.394 64.522 63.200 -0.119 0.000 0.978 47 S HN 0.803 nan 8.310 nan 0.000 0.489 48 V N 4.767 124.757 119.914 0.128 0.000 2.398 48 V HA 0.511 4.604 4.120 -0.046 0.000 0.286 48 V C 0.178 176.355 176.094 0.138 0.000 1.026 48 V CA -0.626 61.764 62.300 0.149 0.000 0.868 48 V CB 1.131 33.041 31.823 0.145 0.000 0.982 48 V HN 0.752 nan 8.190 nan 0.000 0.443 49 R N 2.798 123.384 120.500 0.144 0.000 2.750 49 R HA 0.521 4.834 4.340 -0.046 0.000 0.281 49 R C -0.821 175.543 176.300 0.108 0.000 0.972 49 R CA -0.799 55.376 56.100 0.125 0.000 0.912 49 R CB 2.560 32.944 30.300 0.140 0.000 1.187 49 R HN 0.728 nan 8.270 nan 0.000 0.464 50 Q N 2.173 122.023 119.800 0.083 0.000 2.261 50 Q HA 0.458 4.771 4.340 -0.046 0.000 0.252 50 Q C -1.436 174.604 176.000 0.067 0.000 0.915 50 Q CA -0.572 55.270 55.803 0.066 0.000 0.915 50 Q CB 1.089 29.855 28.738 0.048 0.000 1.204 50 Q HN 0.367 nan 8.270 nan 0.000 0.421 51 L N 3.018 124.279 121.223 0.064 0.000 2.466 51 L HA 0.533 4.846 4.340 -0.046 0.000 0.258 51 L C -2.082 174.823 176.870 0.059 0.000 0.973 51 L CA -0.445 54.440 54.840 0.076 0.000 0.826 51 L CB 2.420 44.562 42.059 0.138 0.000 1.372 51 L HN 0.642 nan 8.230 nan 0.000 0.409 52 D N 2.005 122.451 120.400 0.077 0.000 2.469 52 D HA 0.255 4.868 4.640 -0.046 0.000 0.251 52 D C 0.496 176.890 176.300 0.157 0.000 1.173 52 D CA -0.115 53.939 54.000 0.089 0.000 0.882 52 D CB 0.590 41.439 40.800 0.081 0.000 1.129 52 D HN 0.594 nan 8.370 nan 0.000 0.549 53 Y N 1.865 122.126 120.300 -0.064 0.000 2.241 53 Y HA -0.232 4.290 4.550 -0.047 0.000 0.286 53 Y C 1.041 176.672 175.900 -0.447 0.000 1.166 53 Y CA 0.591 58.535 58.100 -0.259 0.000 1.203 53 Y CB 0.109 38.307 38.460 -0.437 0.000 0.977 53 Y HN 0.389 nan 8.280 nan 0.000 0.529 54 F N -0.463 119.587 119.950 0.166 0.000 2.660 54 F HA 0.124 4.623 4.527 -0.045 0.000 0.297 54 F C 0.505 176.311 175.800 0.010 0.000 1.132 54 F CA -0.010 58.027 58.000 0.062 0.000 1.372 54 F CB 0.011 39.033 39.000 0.037 0.000 1.003 54 F HN -0.067 nan 8.300 nan 0.000 0.524 55 N N 1.146 119.900 118.700 0.090 0.000 2.573 55 N HA 0.060 4.772 4.740 -0.046 0.000 0.262 55 N C 0.842 176.330 175.510 -0.036 0.000 1.029 55 N CA 0.056 53.125 53.050 0.032 0.000 0.882 55 N CB 1.104 39.615 38.487 0.040 0.000 1.204 55 N HN 0.246 nan 8.380 nan 0.000 0.519 56 Q N 1.761 121.513 119.800 -0.081 0.000 2.096 56 Q HA -0.177 4.136 4.340 -0.046 0.000 0.208 56 Q C 0.689 176.630 176.000 -0.098 0.000 0.993 56 Q CA 1.745 57.463 55.803 -0.142 0.000 0.862 56 Q CB 0.307 28.881 28.738 -0.273 0.000 0.915 56 Q HN 0.545 nan 8.270 nan 0.000 0.416 57 E N 0.408 120.568 120.200 -0.066 0.000 2.204 57 E HA -0.068 4.255 4.350 -0.046 0.000 0.195 57 E C 1.033 177.613 176.600 -0.034 0.000 0.990 57 E CA 0.359 56.743 56.400 -0.027 0.000 0.821 57 E CB -0.262 29.430 29.700 -0.012 0.000 0.750 57 E HN 0.180 nan 8.360 nan 0.000 0.477 61 E N 1.536 121.723 120.200 -0.023 0.000 2.051 61 E HA -0.127 4.196 4.350 -0.046 0.000 0.192 61 E C 2.213 178.842 176.600 0.048 0.000 0.991 61 E CA 1.748 58.159 56.400 0.019 0.000 0.799 61 E CB -0.358 29.352 29.700 0.017 0.000 0.748 61 E HN 0.636 nan 8.360 nan 0.000 0.449 62 A N 0.643 123.482 122.820 0.030 0.000 2.019 62 A HA -0.136 4.157 4.320 -0.046 0.000 0.219 62 A C 1.743 179.510 177.584 0.304 0.000 1.164 62 A CA 0.971 53.085 52.037 0.128 0.000 0.644 62 A CB -0.512 18.556 19.000 0.115 0.000 0.805 62 A HN 0.119 nan 8.150 nan 0.000 0.449 63 F N 0.221 120.174 119.950 0.006 0.000 2.789 63 F HA 0.184 4.683 4.527 -0.046 0.000 0.300 63 F C 0.847 176.624 175.800 -0.038 0.000 1.132 63 F CA -0.390 57.597 58.000 -0.021 0.000 1.404 63 F CB -0.544 38.450 39.000 -0.011 0.000 1.114 63 F HN 0.099 nan 8.300 nan 0.000 0.584 64 K N 0.806 121.299 120.400 0.155 0.000 2.472 64 K HA 0.321 4.614 4.320 -0.046 0.000 0.280 64 K C 0.920 177.532 176.600 0.019 0.000 1.028 64 K CA 0.750 57.080 56.287 0.071 0.000 1.045 64 K CB -0.154 32.379 32.500 0.055 0.000 0.902 64 K HN 0.328 nan 8.250 nan 0.000 0.478 68 T N 1.501 116.009 114.554 -0.077 0.000 2.879 68 T HA 0.546 4.869 4.350 -0.046 0.000 0.290 68 T C -0.490 174.083 174.700 -0.211 0.000 0.993 68 T CA -0.371 61.657 62.100 -0.119 0.000 0.975 68 T CB 2.966 71.775 68.868 -0.098 0.000 0.981 68 T HN -0.247 nan 8.240 nan 0.000 0.439 69 V N 3.820 123.580 119.914 -0.257 0.000 2.417 69 V HA 0.465 4.558 4.120 -0.046 0.000 0.291 69 V C -0.222 175.792 176.094 -0.134 0.000 1.024 69 V CA -0.725 61.399 62.300 -0.294 0.000 0.861 69 V CB 1.841 33.330 31.823 -0.558 0.000 0.985 69 V HN 0.727 nan 8.190 nan 0.000 0.436 70 V N 5.943 125.807 119.914 -0.084 0.000 2.328 70 V HA 0.381 4.474 4.120 -0.046 0.000 0.278 70 V C -0.488 175.639 176.094 0.054 0.000 1.021 70 V CA -0.420 61.871 62.300 -0.016 0.000 0.838 70 V CB 1.049 32.859 31.823 -0.023 0.000 0.999 70 V HN 0.691 nan 8.190 nan 0.000 0.447 71 F N 6.337 126.228 119.950 -0.098 0.000 2.404 71 F HA 0.634 5.133 4.527 -0.047 0.000 0.354 71 F C -0.040 175.626 175.800 -0.223 0.000 1.122 71 F CA -0.704 57.219 58.000 -0.130 0.000 1.080 71 F CB 0.920 39.834 39.000 -0.143 0.000 1.131 71 F HN 0.336 nan 8.300 nan 0.000 0.471 72 I N 8.564 128.749 120.570 -0.641 0.000 2.328 72 I HA 0.297 4.440 4.170 -0.046 0.000 0.287 72 I C -2.236 173.528 176.117 -0.588 0.000 1.012 72 I CA -2.137 58.909 61.300 -0.423 0.000 1.195 72 I CB 1.286 39.196 38.000 -0.149 0.000 1.350 72 I HN 0.430 nan 8.210 nan 0.000 0.464 73 P HA 0.017 nan 4.420 nan 0.000 0.268 73 P C -0.116 177.240 177.300 0.095 0.000 1.208 73 P CA -0.070 63.037 63.100 0.011 0.000 0.777 73 P CB 0.572 32.484 31.700 0.353 0.000 0.875 74 S N 1.424 117.235 115.700 0.185 0.000 2.652 74 S HA 0.240 4.683 4.470 -0.046 0.000 0.267 74 S C 0.919 175.582 174.600 0.105 0.000 1.201 74 S CA -0.253 58.028 58.200 0.135 0.000 0.996 74 S CB -0.090 63.239 63.200 0.215 0.000 1.054 74 S HN 0.352 nan 8.310 nan 0.000 0.561 75 I N -1.508 119.128 120.570 0.110 0.000 3.941 75 I HA 0.433 4.576 4.170 -0.046 0.000 0.335 75 I C -0.111 176.115 176.117 0.182 0.000 1.402 75 I CA -0.687 60.696 61.300 0.137 0.000 1.112 75 I CB -0.574 37.499 38.000 0.122 0.000 1.043 75 I HN 0.329 nan 8.210 nan 0.000 0.395 76 I N 4.769 125.431 120.570 0.152 0.000 2.815 76 I HA 0.051 4.194 4.170 -0.046 0.000 0.291 76 I C 0.441 176.653 176.117 0.159 0.000 1.209 76 I CA 0.762 62.141 61.300 0.132 0.000 1.431 76 I CB -0.608 37.448 38.000 0.093 0.000 1.351 76 I HN 0.500 nan 8.210 nan 0.000 0.585 77 H N 6.168 125.250 119.070 0.020 0.000 2.980 77 H HA 0.627 5.156 4.556 -0.046 0.000 0.367 77 H C -3.017 172.334 175.328 0.038 0.000 1.206 77 H CA -1.867 54.202 56.048 0.036 0.000 1.126 77 H CB 1.250 31.073 29.762 0.101 0.000 1.838 77 H HN 0.275 nan 8.280 nan 0.000 0.552 78 P HA 0.181 nan 4.420 nan 0.000 0.307 78 P C 0.672 178.021 177.300 0.081 0.000 1.306 78 P CA -0.484 62.697 63.100 0.135 0.000 0.742 78 P CB 0.884 32.642 31.700 0.098 0.000 1.349 79 S N -1.209 114.535 115.700 0.072 0.000 2.374 79 S HA -0.175 4.267 4.470 -0.046 0.000 0.227 79 S C 1.665 176.316 174.600 0.086 0.000 1.037 79 S CA 1.257 59.503 58.200 0.077 0.000 1.024 79 S CB -1.102 62.154 63.200 0.094 0.000 0.861 79 S HN 0.455 nan 8.310 nan 0.000 0.456 80 F N 2.197 122.125 119.950 -0.037 0.000 2.202 80 F HA -0.092 4.433 4.527 -0.004 0.000 0.301 80 F C 1.976 177.754 175.800 -0.036 0.000 1.082 80 F CA 1.349 59.317 58.000 -0.054 0.000 1.313 80 F CB -0.138 38.830 39.000 -0.054 0.000 1.024 80 F HN 0.068 nan 8.300 nan 0.000 0.495 81 K N -0.583 119.823 120.400 0.010 0.000 2.296 81 K HA -0.078 4.215 4.320 -0.046 0.000 0.200 81 K C 2.216 178.800 176.600 -0.027 0.000 1.048 81 K CA 0.661 56.896 56.287 -0.087 0.000 0.966 81 K CB -0.064 32.383 32.500 -0.089 0.000 0.754 81 K HN 0.214 nan 8.250 nan 0.000 0.466 82 R N 0.779 121.293 120.500 0.023 0.000 2.173 82 R HA 0.038 4.350 4.340 -0.046 0.000 0.208 82 R C 1.928 178.346 176.300 0.197 0.000 1.035 82 R CA 0.227 56.399 56.100 0.120 0.000 1.004 82 R CB 0.167 30.317 30.300 -0.250 0.000 0.917 82 R HN 0.015 nan 8.270 nan 0.000 0.462 83 I N 1.845 122.469 120.570 0.090 0.000 2.143 83 I HA -0.239 3.903 4.170 -0.046 0.000 0.245 83 I C -0.795 175.316 176.117 -0.010 0.000 1.068 83 I CA 1.755 63.038 61.300 -0.027 0.000 1.326 83 I CB -2.042 35.706 38.000 -0.420 0.000 1.028 83 I HN 0.084 nan 8.210 nan 0.000 0.412 84 P HA -0.198 nan 4.420 nan 0.000 0.218 84 P C 1.671 178.936 177.300 -0.057 0.000 1.146 84 P CA 1.437 64.541 63.100 0.006 0.000 0.813 84 P CB -0.026 31.756 31.700 0.138 0.000 0.778 85 E N -0.511 119.640 120.200 -0.081 0.000 2.033 85 E HA -0.203 4.120 4.350 -0.046 0.000 0.199 85 E C 1.878 178.383 176.600 -0.159 0.000 1.011 85 E CA 1.348 57.625 56.400 -0.204 0.000 0.815 85 E CB -0.646 29.068 29.700 0.023 0.000 0.755 85 E HN -0.005 nan 8.360 nan 0.000 0.451 86 V N 0.846 120.753 119.914 -0.012 0.000 2.548 86 V HA -0.154 3.939 4.120 -0.046 0.000 0.249 86 V C 1.944 177.972 176.094 -0.109 0.000 1.055 86 V CA 1.690 63.919 62.300 -0.119 0.000 1.065 86 V CB -0.244 31.554 31.823 -0.043 0.000 0.681 86 V HN 0.269 nan 8.190 nan 0.000 0.462 87 E N 0.619 120.799 120.200 -0.033 0.000 2.077 87 E HA -0.184 4.139 4.350 -0.046 0.000 0.193 87 E C 2.042 178.620 176.600 -0.038 0.000 0.989 87 E CA 1.470 57.864 56.400 -0.010 0.000 0.800 87 E CB -0.453 29.248 29.700 0.001 0.000 0.746 87 E HN 0.621 nan 8.360 nan 0.000 0.452 88 N N 0.977 119.617 118.700 -0.099 0.000 2.188 88 N HA -0.129 4.584 4.740 -0.046 0.000 0.184 88 N C 1.948 177.392 175.510 -0.109 0.000 1.018 88 N CA 0.414 53.397 53.050 -0.111 0.000 0.858 88 N CB -0.428 37.956 38.487 -0.171 0.000 0.989 88 N HN 0.108 nan 8.380 nan 0.000 0.426 89 L N 0.981 122.081 121.223 -0.204 0.000 1.989 89 L HA -0.119 4.194 4.340 -0.046 0.000 0.211 89 L C 1.969 178.842 176.870 0.005 0.000 1.071 89 L CA 1.523 56.262 54.840 -0.169 0.000 0.749 89 L CB -0.750 40.988 42.059 -0.535 0.000 0.890 89 L HN -0.089 nan 8.230 nan 0.000 0.431 90 V N -1.004 118.877 119.914 -0.056 0.000 2.343 90 V HA -0.318 3.774 4.120 -0.046 0.000 0.247 90 V C 2.314 178.425 176.094 0.029 0.000 1.051 90 V CA 2.064 64.345 62.300 -0.033 0.000 1.036 90 V CB -1.031 30.746 31.823 -0.078 0.000 0.654 90 V HN 0.651 nan 8.190 nan 0.000 0.451 91 Y N 1.425 121.689 120.300 -0.060 0.000 2.145 91 Y HA -0.234 4.289 4.550 -0.045 0.000 0.286 91 Y C 2.390 178.275 175.900 -0.024 0.000 1.145 91 Y CA 1.752 59.824 58.100 -0.046 0.000 1.148 91 Y CB -0.496 37.928 38.460 -0.059 0.000 0.981 91 Y HN 0.150 nan 8.280 nan 0.000 0.507 92 A N 0.265 123.191 122.820 0.177 0.000 1.930 92 A HA -0.040 4.253 4.320 -0.046 0.000 0.217 92 A C 2.387 180.105 177.584 0.224 0.000 1.175 92 A CA 1.556 53.653 52.037 0.099 0.000 0.627 92 A CB -1.413 17.453 19.000 -0.223 0.000 0.815 92 A HN 0.597 nan 8.150 nan 0.000 0.443 93 A N -0.010 122.984 122.820 0.290 0.000 1.902 93 A HA -0.166 4.127 4.320 -0.046 0.000 0.217 93 A C 2.127 179.734 177.584 0.038 0.000 1.181 93 A CA 1.829 53.983 52.037 0.195 0.000 0.623 93 A CB -0.385 18.656 19.000 0.070 0.000 0.818 93 A HN 0.541 nan 8.150 nan 0.000 0.443 94 K N -1.191 119.183 120.400 -0.044 0.000 2.031 94 K HA -0.154 4.139 4.320 -0.046 0.000 0.205 94 K C 2.405 178.928 176.600 -0.129 0.000 1.049 94 K CA 1.485 57.709 56.287 -0.105 0.000 0.939 94 K CB -0.166 32.234 32.500 -0.166 0.000 0.717 94 K HN 0.431 nan 8.250 nan 0.000 0.438 95 Q N 0.867 120.543 119.800 -0.207 0.000 2.061 95 Q HA -0.072 4.240 4.340 -0.046 0.000 0.204 95 Q C 1.501 177.467 176.000 -0.056 0.000 0.984 95 Q CA 1.865 57.557 55.803 -0.185 0.000 0.846 95 Q CB 0.029 28.621 28.738 -0.243 0.000 0.902 95 Q HN 0.074 nan 8.270 nan 0.000 0.421 96 S N -1.362 114.343 115.700 0.008 0.000 2.575 96 S HA 0.300 4.742 4.470 -0.046 0.000 0.215 96 S C 0.706 175.323 174.600 0.029 0.000 0.966 96 S CA 0.415 58.643 58.200 0.046 0.000 0.911 96 S CB 0.511 63.785 63.200 0.124 0.000 0.780 96 S HN 0.642 nan 8.310 nan 0.000 0.514 97 G N 1.548 110.352 108.800 0.006 0.000 2.182 97 G HA2 -0.233 3.699 3.960 -0.046 0.000 0.248 97 G HA3 -0.233 3.699 3.960 -0.046 0.000 0.248 97 G C 0.015 174.909 174.900 -0.011 0.000 1.042 97 G CA -0.095 45.001 45.100 -0.005 0.000 0.775 97 G HN 0.392 nan 8.290 nan 0.000 0.501 98 V N 0.252 120.154 119.914 -0.020 0.000 2.521 98 V HA 0.452 4.545 4.120 -0.046 0.000 0.286 98 V C 1.612 177.687 176.094 -0.032 0.000 1.034 98 V CA 0.851 63.110 62.300 -0.067 0.000 1.045 98 V CB 1.142 32.864 31.823 -0.168 0.000 0.974 98 V HN 0.888 nan 8.190 nan 0.000 0.480 99 A N 3.778 126.601 122.820 0.006 0.000 2.081 99 A HA 0.095 4.388 4.320 -0.046 0.000 0.214 99 A C 0.864 178.521 177.584 0.121 0.000 1.158 99 A CA 0.727 52.804 52.037 0.066 0.000 0.724 99 A CB -0.038 19.024 19.000 0.104 0.000 0.826 99 A HN 0.841 nan 8.150 nan 0.000 0.463 100 H N -1.275 117.771 119.070 -0.039 0.000 3.038 100 H HA 0.582 5.111 4.556 -0.045 0.000 0.362 100 H C -2.061 173.171 175.328 -0.161 0.000 1.167 100 H CA -0.606 55.395 56.048 -0.078 0.000 1.197 100 H CB 1.464 31.153 29.762 -0.121 0.000 1.840 100 H HN 0.111 nan 8.280 nan 0.000 0.540 101 I N 5.611 125.964 120.570 -0.363 0.000 2.436 101 I HA 0.287 4.429 4.170 -0.046 0.000 0.289 101 I C -0.156 175.924 176.117 -0.062 0.000 1.010 101 I CA -0.629 60.582 61.300 -0.148 0.000 1.098 101 I CB 2.053 40.005 38.000 -0.081 0.000 1.266 101 I HN 0.353 nan 8.210 nan 0.000 0.434 102 I N 6.319 126.895 120.570 0.011 0.000 2.328 102 I HA 0.271 4.414 4.170 -0.046 0.000 0.287 102 I C -0.794 175.407 176.117 0.140 0.000 1.012 102 I CA -0.419 60.916 61.300 0.058 0.000 1.195 102 I CB 1.012 38.982 38.000 -0.051 0.000 1.350 102 I HN 0.407 nan 8.210 nan 0.000 0.464 103 F N 7.621 127.590 119.950 0.032 0.000 2.415 103 F HA 0.478 4.977 4.527 -0.046 0.000 0.348 103 F C -0.069 175.663 175.800 -0.114 0.000 1.119 103 F CA -0.774 57.236 58.000 0.016 0.000 1.069 103 F CB 0.881 39.868 39.000 -0.022 0.000 1.124 103 F HN 0.201 nan 8.300 nan 0.000 0.472 104 I N 6.423 126.805 120.570 -0.314 0.000 2.282 104 I HA 0.274 4.417 4.170 -0.046 0.000 0.290 104 I C 0.644 176.723 176.117 -0.062 0.000 1.090 104 I CA -0.073 61.139 61.300 -0.147 0.000 1.231 104 I CB -0.152 37.798 38.000 -0.085 0.000 1.434 104 I HN 0.651 nan 8.210 nan 0.000 0.487 105 G N 5.129 113.976 108.800 0.077 0.000 2.509 105 G HA2 0.389 4.321 3.960 -0.046 0.000 0.328 105 G HA3 0.389 4.321 3.960 -0.046 0.000 0.328 105 G C -1.452 173.450 174.900 0.004 0.000 1.194 105 G CA -0.339 44.953 45.100 0.320 0.000 0.967 105 G HN 0.355 nan 8.290 nan 0.000 0.488 106 Y N 0.654 120.507 120.300 -0.745 0.000 2.320 106 Y HA 0.304 4.826 4.550 -0.047 0.000 0.324 106 Y C 1.394 177.134 175.900 -0.267 0.000 1.190 106 Y CA -1.461 56.279 58.100 -0.599 0.000 1.215 106 Y CB 1.099 39.082 38.460 -0.796 0.000 1.221 106 Y HN 0.628 nan 8.280 nan 0.000 0.486 107 Y N 1.938 121.789 120.300 -0.748 0.000 2.616 107 Y HA 0.344 4.867 4.550 -0.045 0.000 0.296 107 Y C 0.709 176.287 175.900 -0.536 0.000 1.154 107 Y CA -0.044 57.731 58.100 -0.542 0.000 1.325 107 Y CB -0.074 38.105 38.460 -0.468 0.000 1.007 107 Y HN 0.552 nan 8.280 nan 0.000 0.542 108 A N 2.558 124.972 122.820 -0.676 0.000 3.056 108 A HA 0.140 4.432 4.320 -0.046 0.000 0.274 108 A C -0.192 177.408 177.584 0.027 0.000 1.661 108 A CA -0.064 51.711 52.037 -0.437 0.000 1.363 108 A CB -0.969 17.779 19.000 -0.421 0.000 1.139 108 A HN 0.653 nan 8.150 nan 0.000 0.598 109 D N -0.470 119.926 120.400 -0.007 0.000 2.582 109 D HA 0.128 4.741 4.640 -0.046 0.000 0.246 109 D C 0.070 176.413 176.300 0.073 0.000 1.334 109 D CA -0.164 53.922 54.000 0.143 0.000 0.805 109 D CB -0.461 40.466 40.800 0.212 0.000 1.087 109 D HN 0.390 nan 8.370 nan 0.000 0.499 110 Q N 0.522 120.312 119.800 -0.016 0.000 2.492 110 Q HA 0.129 4.442 4.340 -0.046 0.000 0.238 110 Q C 1.790 177.766 176.000 -0.040 0.000 1.045 110 Q CA -0.216 55.560 55.803 -0.045 0.000 0.934 110 Q CB 0.512 29.157 28.738 -0.154 0.000 1.276 110 Q HN 0.329 nan 8.270 nan 0.000 0.521 111 H N 0.805 119.880 119.070 0.007 0.000 2.457 111 H HA -0.125 4.403 4.556 -0.047 0.000 0.297 111 H C 0.147 175.489 175.328 0.023 0.000 1.092 111 H CA 1.622 57.680 56.048 0.016 0.000 1.309 111 H CB 0.081 29.844 29.762 0.002 0.000 1.382 111 H HN 0.680 nan 8.280 nan 0.000 0.535 112 N N 0.415 118.778 118.700 -0.562 0.000 2.328 112 N HA -0.039 4.674 4.740 -0.046 0.000 0.247 112 N C -0.472 174.936 175.510 -0.171 0.000 1.165 112 N CA -0.414 52.449 53.050 -0.311 0.000 0.873 112 N CB -0.355 37.892 38.487 -0.399 0.000 1.125 112 N HN 0.147 nan 8.380 nan 0.000 0.513 113 N N 2.410 121.046 118.700 -0.106 0.000 2.422 113 N HA 0.159 4.871 4.740 -0.046 0.000 0.264 113 N C -1.582 173.970 175.510 0.071 0.000 1.063 113 N CA -1.229 51.800 53.050 -0.035 0.000 0.959 113 N CB 1.690 40.170 38.487 -0.011 0.000 1.087 113 N HN 0.070 nan 8.380 nan 0.000 0.483 114 P HA -0.055 nan 4.420 nan 0.000 0.237 114 P C 0.405 177.891 177.300 0.310 0.000 1.178 114 P CA -0.005 63.210 63.100 0.191 0.000 0.766 114 P CB -0.065 31.773 31.700 0.229 0.000 0.876 115 F N 2.957 122.984 119.950 0.128 0.000 2.602 115 F HA 0.045 4.548 4.527 -0.040 0.000 0.385 115 F C 1.122 177.099 175.800 0.294 0.000 1.063 115 F CA -0.651 57.452 58.000 0.171 0.000 1.233 115 F CB -0.244 38.836 39.000 0.134 0.000 1.067 115 F HN -0.048 nan 8.300 nan 0.000 0.564 119 P HA -0.057 nan 4.420 nan 0.000 0.215 119 P C 1.389 178.794 177.300 0.174 0.000 1.153 119 P CA 1.368 64.565 63.100 0.161 0.000 0.853 119 P CB -0.285 31.480 31.700 0.109 0.000 0.788 120 Y N -0.561 119.751 120.300 0.020 0.000 2.145 120 Y HA -0.219 4.302 4.550 -0.048 0.000 0.286 120 Y C 1.957 177.842 175.900 -0.024 0.000 1.145 120 Y CA 1.606 59.654 58.100 -0.086 0.000 1.148 120 Y CB -1.040 37.260 38.460 -0.266 0.000 0.981 120 Y HN -0.186 nan 8.280 nan 0.000 0.507 121 F N 0.095 120.182 119.950 0.227 0.000 2.186 121 F HA 0.027 4.527 4.527 -0.044 0.000 0.299 121 F C 2.631 178.459 175.800 0.048 0.000 1.090 121 F CA 1.344 59.451 58.000 0.177 0.000 1.307 121 F CB -1.149 38.104 39.000 0.422 0.000 1.019 121 F HN 0.132 nan 8.300 nan 0.000 0.489 122 G N -1.415 107.520 108.800 0.225 0.000 2.402 122 G HA2 -0.323 3.610 3.960 -0.046 0.000 0.216 122 G HA3 -0.323 3.610 3.960 -0.046 0.000 0.216 122 G C 1.607 176.510 174.900 0.005 0.000 1.162 122 G CA 0.691 45.848 45.100 0.094 0.000 0.777 122 G HN 0.384 nan 8.290 nan 0.000 0.539 123 Y N 1.955 122.183 120.300 -0.119 0.000 2.181 123 Y HA 0.024 4.548 4.550 -0.044 0.000 0.288 123 Y C 2.942 178.668 175.900 -0.291 0.000 1.146 123 Y CA 1.377 59.372 58.100 -0.175 0.000 1.164 123 Y CB -0.315 38.060 38.460 -0.142 0.000 0.982 123 Y HN 0.252 nan 8.280 nan 0.000 0.515 124 A N -0.913 121.787 122.820 -0.200 0.000 1.865 124 A HA -0.249 4.044 4.320 -0.046 0.000 0.217 124 A C 2.501 179.785 177.584 -0.499 0.000 1.191 124 A CA 2.139 53.908 52.037 -0.446 0.000 0.623 124 A CB -1.548 17.013 19.000 -0.732 0.000 0.826 124 A HN 0.508 nan 8.150 nan 0.000 0.444 125 S N -0.592 114.849 115.700 -0.431 0.000 2.359 125 S HA -0.229 4.213 4.470 -0.046 0.000 0.224 125 S C 2.205 176.531 174.600 -0.456 0.000 1.035 125 S CA 1.768 59.614 58.200 -0.591 0.000 1.018 125 S CB -0.336 62.414 63.200 -0.750 0.000 0.876 125 S HN 0.616 nan 8.310 nan 0.000 0.448 126 R N 0.005 120.280 120.500 -0.374 0.000 2.075 126 R HA 0.004 4.317 4.340 -0.046 0.000 0.232 126 R C 2.340 178.403 176.300 -0.396 0.000 1.126 126 R CA 1.384 57.283 56.100 -0.335 0.000 0.963 126 R CB -0.583 29.538 30.300 -0.298 0.000 0.858 126 R HN 0.356 nan 8.270 nan 0.000 0.435 127 L N 1.068 121.997 121.223 -0.490 0.000 2.046 127 L HA -0.141 4.172 4.340 -0.046 0.000 0.208 127 L C 1.936 178.556 176.870 -0.417 0.000 1.077 127 L CA 1.600 56.166 54.840 -0.456 0.000 0.747 127 L CB -0.284 41.509 42.059 -0.443 0.000 0.896 127 L HN 0.146 nan 8.230 nan 0.000 0.432 128 L N -1.539 119.354 121.223 -0.550 0.000 2.046 128 L HA -0.224 4.089 4.340 -0.046 0.000 0.208 128 L C 2.708 179.147 176.870 -0.719 0.000 1.077 128 L CA 1.533 55.908 54.840 -0.775 0.000 0.747 128 L CB -0.753 40.549 42.059 -1.262 0.000 0.896 128 L HN 0.340 nan 8.230 nan 0.000 0.432 129 S N -0.646 114.742 115.700 -0.520 0.000 2.368 129 S HA -0.208 4.235 4.470 -0.046 0.000 0.225 129 S C 2.099 176.622 174.600 -0.127 0.000 1.030 129 S CA 2.016 60.123 58.200 -0.154 0.000 0.999 129 S CB -0.315 62.836 63.200 -0.082 0.000 0.844 129 S HN 0.650 nan 8.310 nan 0.000 0.459 130 T N -0.264 114.177 114.554 -0.187 0.000 2.995 130 T HA -0.015 4.307 4.350 -0.046 0.000 0.269 130 T C 1.972 176.598 174.700 -0.123 0.000 1.091 130 T CA 1.436 63.450 62.100 -0.142 0.000 1.128 130 T CB -0.695 68.074 68.868 -0.164 0.000 0.891 130 T HN 0.509 nan 8.240 nan 0.000 0.492 131 S N 1.129 116.736 115.700 -0.155 0.000 2.402 131 S HA 0.229 4.671 4.470 -0.046 0.000 0.229 131 S C 2.223 176.777 174.600 -0.076 0.000 1.021 131 S CA 1.013 59.138 58.200 -0.124 0.000 0.974 131 S CB -1.181 61.922 63.200 -0.162 0.000 0.800 131 S HN 1.420 nan 8.310 nan 0.000 0.484 132 G N 0.831 109.602 108.800 -0.049 0.000 2.179 132 G HA2 -0.232 3.701 3.960 -0.046 0.000 0.260 132 G HA3 -0.232 3.701 3.960 -0.046 0.000 0.260 132 G C 0.047 174.951 174.900 0.006 0.000 0.977 132 G CA 0.269 45.361 45.100 -0.012 0.000 0.641 132 G HN 0.620 nan 8.290 nan 0.000 0.533 133 I N 1.607 122.173 120.570 -0.006 0.000 2.428 133 I HA 0.268 4.411 4.170 -0.046 0.000 0.289 133 I C -0.039 176.118 176.117 0.068 0.000 1.019 133 I CA -0.921 60.379 61.300 0.001 0.000 1.351 133 I CB 0.752 38.722 38.000 -0.051 0.000 1.412 133 I HN -0.073 nan 8.210 nan 0.000 0.513 134 D N 5.633 126.054 120.400 0.035 0.000 2.455 134 D HA 0.194 4.807 4.640 -0.046 0.000 0.241 134 D C -0.747 175.386 176.300 -0.277 0.000 1.138 134 D CA 0.816 54.819 54.000 0.005 0.000 0.877 134 D CB 0.660 41.555 40.800 0.159 0.000 1.187 134 D HN 0.398 nan 8.370 nan 0.000 0.451 135 Y N -2.116 117.925 120.300 -0.432 0.000 2.638 135 Y HA 0.579 5.102 4.550 -0.044 0.000 0.335 135 Y C -1.195 174.632 175.900 -0.122 0.000 1.155 135 Y CA -1.165 56.618 58.100 -0.529 0.000 1.046 135 Y CB 0.988 39.315 38.460 -0.222 0.000 1.303 135 Y HN 0.050 nan 8.280 nan 0.000 0.460 136 T N 2.612 117.202 114.554 0.061 0.000 2.847 136 T HA 0.278 4.600 4.350 -0.046 0.000 0.291 136 T C -1.974 172.913 174.700 0.312 0.000 0.998 136 T CA -0.400 61.808 62.100 0.180 0.000 0.967 136 T CB 0.370 69.406 68.868 0.279 0.000 0.954 136 T HN 0.622 nan 8.240 nan 0.000 0.441 137 Y N 3.704 124.130 120.300 0.210 0.000 2.385 137 Y HA 0.529 5.052 4.550 -0.046 0.000 0.341 137 Y C -0.548 175.522 175.900 0.282 0.000 0.965 137 Y CA -0.646 57.639 58.100 0.308 0.000 1.180 137 Y CB 0.678 39.307 38.460 0.283 0.000 1.139 137 Y HN 0.375 nan 8.280 nan 0.000 0.502 138 V N 7.790 127.753 119.914 0.082 0.000 2.328 138 V HA 0.486 4.579 4.120 -0.046 0.000 0.278 138 V C -0.007 176.130 176.094 0.073 0.000 1.021 138 V CA -0.708 61.687 62.300 0.158 0.000 0.838 138 V CB 0.988 32.885 31.823 0.123 0.000 0.999 138 V HN 0.764 nan 8.190 nan 0.000 0.447 146 P HA -0.059 nan 4.420 nan 0.000 0.220 146 P C 1.288 178.727 177.300 0.232 0.000 1.144 146 P CA 0.937 64.135 63.100 0.163 0.000 0.800 146 P CB 0.115 31.919 31.700 0.173 0.000 0.772 147 L N -0.915 120.476 121.223 0.279 0.000 2.131 147 L HA -0.186 4.127 4.340 -0.046 0.000 0.210 147 L C 2.296 179.298 176.870 0.221 0.000 1.092 147 L CA 1.502 56.517 54.840 0.292 0.000 0.759 147 L CB -0.671 41.518 42.059 0.217 0.000 0.903 147 L HN 0.020 nan 8.230 nan 0.000 0.435 148 K N 0.163 120.678 120.400 0.190 0.000 1.985 148 K HA -0.149 4.143 4.320 -0.046 0.000 0.210 148 K C -0.293 176.353 176.600 0.077 0.000 1.047 148 K CA 1.437 57.771 56.287 0.079 0.000 0.932 148 K CB -1.115 31.391 32.500 0.010 0.000 0.716 148 K HN 0.256 nan 8.250 nan 0.000 0.439 149 P HA -0.135 nan 4.420 nan 0.000 0.226 149 P C 0.685 178.085 177.300 0.166 0.000 1.153 149 P CA 0.877 64.036 63.100 0.099 0.000 0.777 149 P CB 0.067 31.819 31.700 0.087 0.000 0.794 150 Y N -0.122 120.200 120.300 0.037 0.000 2.490 150 Y HA 0.065 4.588 4.550 -0.045 0.000 0.285 150 Y C 1.866 177.762 175.900 -0.006 0.000 1.117 150 Y CA 0.341 58.461 58.100 0.033 0.000 1.262 150 Y CB -0.938 37.564 38.460 0.069 0.000 1.043 150 Y HN -0.214 nan 8.280 nan 0.000 0.553 151 L N 0.502 121.707 121.223 -0.030 0.000 2.021 151 L HA -0.267 4.045 4.340 -0.046 0.000 0.215 151 L C -0.334 176.412 176.870 -0.207 0.000 1.074 151 L CA 1.967 56.714 54.840 -0.154 0.000 0.760 151 L CB -1.663 40.344 42.059 -0.086 0.000 0.889 151 L HN 0.186 nan 8.230 nan 0.000 0.433 152 P HA -0.237 nan 4.420 nan 0.000 0.216 152 P C 1.382 178.553 177.300 -0.215 0.000 1.157 152 P CA 1.537 64.540 63.100 -0.162 0.000 0.880 152 P CB 0.052 31.699 31.700 -0.089 0.000 0.791 153 E N -0.861 119.224 120.200 -0.191 0.000 2.072 153 E HA -0.086 4.237 4.350 -0.046 0.000 0.191 153 E C 0.921 177.332 176.600 -0.315 0.000 0.985 153 E CA 0.255 56.541 56.400 -0.190 0.000 0.801 153 E CB -0.295 29.382 29.700 -0.039 0.000 0.750 153 E HN 0.103 nan 8.360 nan 0.000 0.452 159 K N 0.954 121.356 120.400 0.003 0.000 2.527 159 K HA 0.470 4.763 4.320 -0.046 0.000 0.260 159 K C -1.546 175.027 176.600 -0.044 0.000 0.937 159 K CA -1.124 55.164 56.287 0.001 0.000 0.826 159 K CB 2.983 35.491 32.500 0.013 0.000 1.359 159 K HN -0.090 nan 8.250 nan 0.000 0.434 160 L N 4.450 125.677 121.223 0.007 0.000 2.257 160 L HA 0.402 4.715 4.340 -0.046 0.000 0.290 160 L C 0.226 177.132 176.870 0.060 0.000 1.044 160 L CA -0.019 54.810 54.840 -0.018 0.000 0.810 160 L CB 0.719 42.828 42.059 0.082 0.000 1.193 160 L HN 0.797 nan 8.230 nan 0.000 0.425 161 I N 0.989 121.539 120.570 -0.034 0.000 3.976 161 I HA 0.225 4.368 4.170 -0.046 0.000 0.337 161 I C -0.368 175.776 176.117 0.045 0.000 1.359 161 I CA -0.562 60.768 61.300 0.050 0.000 1.098 161 I CB -0.314 37.782 38.000 0.161 0.000 1.027 161 I HN 0.348 nan 8.210 nan 0.000 0.394 162 Y N 4.833 125.112 120.300 -0.035 0.000 2.802 162 Y HA 0.106 4.629 4.550 -0.046 0.000 0.333 162 Y C -1.733 174.046 175.900 -0.201 0.000 1.244 162 Y CA -2.114 55.690 58.100 -0.493 0.000 1.558 162 Y CB -0.346 37.724 38.460 -0.650 0.000 1.233 162 Y HN 0.177 nan 8.280 nan 0.000 0.547 163 P HA 0.153 nan 4.420 nan 0.000 0.230 163 P C -0.109 177.276 177.300 0.142 0.000 1.791 163 P CA 0.248 63.362 63.100 0.023 0.000 1.020 163 P CB -0.061 31.625 31.700 -0.023 0.000 1.977 164 A N 0.947 123.903 122.820 0.227 0.000 2.503 164 A HA 0.543 4.836 4.320 -0.046 0.000 0.263 164 A C 1.322 179.027 177.584 0.202 0.000 1.258 164 A CA 0.279 52.441 52.037 0.208 0.000 0.936 164 A CB -0.580 18.538 19.000 0.197 0.000 1.070 164 A HN 0.461 nan 8.150 nan 0.000 0.522 165 G N 0.675 109.628 108.800 0.255 0.000 2.614 165 G HA2 -0.332 3.600 3.960 -0.046 0.000 0.303 165 G HA3 -0.332 3.600 3.960 -0.046 0.000 0.303 165 G C 0.139 175.190 174.900 0.252 0.000 1.270 165 G CA 0.537 45.768 45.100 0.219 0.000 0.988 165 G HN 0.359 nan 8.290 nan 0.000 0.551 166 D N 1.970 122.461 120.400 0.151 0.000 2.427 166 D HA 0.350 4.963 4.640 -0.046 0.000 0.224 166 D C 1.276 177.612 176.300 0.061 0.000 1.157 166 D CA 0.776 54.847 54.000 0.118 0.000 0.828 166 D CB -0.114 40.744 40.800 0.096 0.000 0.974 166 D HN 0.676 nan 8.370 nan 0.000 0.498 167 G N 0.536 109.366 108.800 0.051 0.000 2.569 167 G HA2 0.318 4.251 3.960 -0.046 0.000 0.249 167 G HA3 0.318 4.251 3.960 -0.046 0.000 0.249 167 G C 0.015 174.924 174.900 0.014 0.000 1.216 167 G CA -0.542 44.567 45.100 0.015 0.000 0.845 167 G HN 0.033 nan 8.290 nan 0.000 0.568 168 R N 0.020 120.522 120.500 0.002 0.000 2.393 168 R HA 0.461 4.774 4.340 -0.046 0.000 0.310 168 R C -0.592 175.709 176.300 0.001 0.000 0.968 168 R CA -0.491 55.624 56.100 0.025 0.000 0.867 168 R CB 1.873 32.182 30.300 0.016 0.000 1.124 168 R HN 0.359 nan 8.270 nan 0.000 0.450 169 I N 1.963 122.565 120.570 0.053 0.000 2.433 169 I HA 0.190 4.332 4.170 -0.046 0.000 0.292 169 I C -0.092 176.020 176.117 -0.008 0.000 1.001 169 I CA -0.776 60.505 61.300 -0.031 0.000 1.119 169 I CB 1.747 39.686 38.000 -0.102 0.000 1.289 169 I HN 0.492 nan 8.210 nan 0.000 0.438 170 N N 5.806 124.482 118.700 -0.040 0.000 2.472 170 N HA 0.250 4.963 4.740 -0.046 0.000 0.277 170 N C -1.631 173.759 175.510 -0.200 0.000 1.081 170 N CA 0.047 53.062 53.050 -0.057 0.000 0.973 170 N CB 0.843 39.310 38.487 -0.032 0.000 1.105 170 N HN 0.358 nan 8.380 nan 0.000 0.470 171 Y N 2.437 122.693 120.300 -0.072 0.000 2.509 171 Y HA 0.630 5.153 4.550 -0.045 0.000 0.341 171 Y C 0.266 176.096 175.900 -0.116 0.000 1.038 171 Y CA -0.763 57.309 58.100 -0.046 0.000 1.089 171 Y CB 1.933 40.477 38.460 0.140 0.000 1.241 171 Y HN 0.363 nan 8.280 nan 0.000 0.468 172 I N 1.072 121.661 120.570 0.032 0.000 2.842 172 I HA 0.314 4.456 4.170 -0.046 0.000 0.297 172 I C -0.740 175.307 176.117 -0.116 0.000 1.380 172 I CA -0.594 60.640 61.300 -0.110 0.000 1.018 172 I CB 2.056 39.913 38.000 -0.238 0.000 1.311 172 I HN 0.746 nan 8.210 nan 0.000 0.439 173 T N 2.637 117.052 114.554 -0.231 0.000 2.868 173 T HA 0.368 4.691 4.350 -0.046 0.000 0.292 173 T C 1.063 175.631 174.700 -0.220 0.000 1.028 173 T CA -0.391 61.502 62.100 -0.345 0.000 1.059 173 T CB 1.318 69.913 68.868 -0.454 0.000 0.991 173 T HN 0.723 nan 8.240 nan 0.000 0.531 174 R N 0.862 121.182 120.500 -0.299 0.000 2.092 174 R HA -0.102 4.211 4.340 -0.046 0.000 0.231 174 R C 2.394 178.407 176.300 -0.478 0.000 1.119 174 R CA 1.500 57.382 56.100 -0.363 0.000 0.970 174 R CB -0.627 29.320 30.300 -0.589 0.000 0.864 174 R HN 0.782 nan 8.270 nan 0.000 0.440 175 N N 1.208 119.581 118.700 -0.545 0.000 2.069 175 N HA -0.189 4.523 4.740 -0.046 0.000 0.191 175 N C 1.207 176.681 175.510 -0.060 0.000 1.031 175 N CA 1.849 54.739 53.050 -0.268 0.000 0.852 175 N CB -0.144 38.316 38.487 -0.046 0.000 1.018 175 N HN 0.076 nan 8.380 nan 0.000 0.423 176 D N -0.211 120.148 120.400 -0.068 0.000 2.144 176 D HA -0.042 4.571 4.640 -0.046 0.000 0.200 176 D C 1.983 178.355 176.300 0.119 0.000 0.978 176 D CA 0.597 54.618 54.000 0.035 0.000 0.833 176 D CB -0.143 40.471 40.800 -0.310 0.000 0.961 176 D HN 0.423 nan 8.370 nan 0.000 0.470 177 I N 1.135 121.707 120.570 0.004 0.000 2.179 177 I HA -0.251 3.891 4.170 -0.046 0.000 0.242 177 I C 2.460 178.625 176.117 0.081 0.000 1.088 177 I CA 1.002 62.333 61.300 0.051 0.000 1.357 177 I CB -0.184 37.849 38.000 0.056 0.000 1.051 177 I HN -0.078 nan 8.210 nan 0.000 0.409 178 A N 0.882 123.734 122.820 0.052 0.000 1.933 178 A HA -0.218 4.075 4.320 -0.046 0.000 0.218 178 A C 2.368 179.998 177.584 0.077 0.000 1.175 178 A CA 1.553 53.634 52.037 0.074 0.000 0.628 178 A CB -0.582 18.475 19.000 0.094 0.000 0.814 178 A HN 0.332 nan 8.150 nan 0.000 0.444 179 R N -0.921 119.641 120.500 0.104 0.000 2.096 179 R HA -0.093 4.220 4.340 -0.046 0.000 0.235 179 R C 2.384 178.699 176.300 0.024 0.000 1.127 179 R CA 1.142 57.288 56.100 0.077 0.000 0.968 179 R CB -0.612 29.767 30.300 0.132 0.000 0.861 179 R HN 0.529 nan 8.270 nan 0.000 0.440 180 G N 0.364 109.215 108.800 0.086 0.000 2.402 180 G HA2 -0.191 3.742 3.960 -0.046 0.000 0.216 180 G HA3 -0.191 3.742 3.960 -0.046 0.000 0.216 180 G C 1.460 176.343 174.900 -0.028 0.000 1.162 180 G CA 0.578 45.678 45.100 -0.001 0.000 0.777 180 G HN 0.118 nan 8.290 nan 0.000 0.539 181 V N 1.504 121.432 119.914 0.022 0.000 2.343 181 V HA -0.127 3.965 4.120 -0.046 0.000 0.247 181 V C 2.785 178.902 176.094 0.039 0.000 1.051 181 V CA 1.023 63.340 62.300 0.028 0.000 1.036 181 V CB -0.306 31.550 31.823 0.055 0.000 0.654 181 V HN 0.267 nan 8.190 nan 0.000 0.451 182 I N 0.637 121.228 120.570 0.036 0.000 2.226 182 I HA -0.222 3.921 4.170 -0.046 0.000 0.245 182 I C 2.702 178.833 176.117 0.024 0.000 1.100 182 I CA 1.960 63.282 61.300 0.035 0.000 1.374 182 I CB -1.507 36.494 38.000 0.002 0.000 1.057 182 I HN 0.322 nan 8.210 nan 0.000 0.413 183 A N 0.958 123.766 122.820 -0.020 0.000 1.933 183 A HA -0.173 4.120 4.320 -0.046 0.000 0.218 183 A C 2.359 179.939 177.584 -0.007 0.000 1.175 183 A CA 1.371 53.381 52.037 -0.046 0.000 0.628 183 A CB -0.664 18.264 19.000 -0.120 0.000 0.814 183 A HN 0.384 nan 8.150 nan 0.000 0.444 184 I N -0.456 120.115 120.570 0.002 0.000 2.202 184 I HA -0.238 3.905 4.170 -0.046 0.000 0.242 184 I C 2.305 178.617 176.117 0.324 0.000 1.091 184 I CA 1.254 62.611 61.300 0.096 0.000 1.368 184 I CB -0.366 37.647 38.000 0.022 0.000 1.058 184 I HN 0.292 nan 8.210 nan 0.000 0.410 185 I N 0.883 121.604 120.570 0.251 0.000 2.163 185 I HA -0.325 3.818 4.170 -0.046 0.000 0.243 185 I C 2.382 178.699 176.117 0.335 0.000 1.085 185 I CA 1.666 63.175 61.300 0.349 0.000 1.347 185 I CB -0.405 37.736 38.000 0.235 0.000 1.044 185 I HN 0.179 nan 8.210 nan 0.000 0.408 186 K N 0.123 120.626 120.400 0.171 0.000 2.283 186 K HA -0.123 4.170 4.320 -0.046 0.000 0.202 186 K C 0.571 177.176 176.600 0.010 0.000 1.048 186 K CA 0.609 56.946 56.287 0.084 0.000 0.948 186 K CB -0.167 32.354 32.500 0.035 0.000 0.742 186 K HN 0.153 nan 8.250 nan 0.000 0.458 187 N N 0.321 119.019 118.700 -0.002 0.000 2.623 187 N HA 0.107 4.820 4.740 -0.046 0.000 0.256 187 N C -2.244 173.060 175.510 -0.344 0.000 1.045 187 N CA -2.341 50.631 53.050 -0.131 0.000 0.863 187 N CB 1.333 39.773 38.487 -0.079 0.000 1.182 187 N HN -0.207 nan 8.380 nan 0.000 0.523 188 P HA -0.087 nan 4.420 nan 0.000 0.226 188 P C 0.048 176.852 177.300 -0.827 0.000 1.146 188 P CA 0.925 63.046 63.100 -1.632 0.000 0.773 188 P CB 0.544 31.397 31.700 -1.411 0.000 0.772 189 D N -0.486 119.679 120.400 -0.391 0.000 2.348 189 D HA -0.077 4.536 4.640 -0.046 0.000 0.216 189 D C 1.893 178.178 176.300 -0.025 0.000 0.970 189 D CA 1.362 55.261 54.000 -0.168 0.000 0.889 189 D CB -0.465 40.268 40.800 -0.112 0.000 0.912 189 D HN 0.294 nan 8.370 nan 0.000 0.524 190 T N -3.159 111.415 114.554 0.033 0.000 3.081 190 T HA -0.010 4.313 4.350 -0.046 0.000 0.250 190 T C 0.538 175.530 174.700 0.487 0.000 1.100 190 T CA -0.430 61.826 62.100 0.260 0.000 1.038 190 T CB -0.117 68.872 68.868 0.201 0.000 0.962 190 T HN -0.074 nan 8.240 nan 0.000 0.516 191 W N 1.520 122.862 121.300 0.071 0.000 2.112 191 W HA 0.524 5.158 4.660 -0.044 0.000 0.349 191 W C 1.601 178.190 176.519 0.116 0.000 1.289 191 W CA 0.311 57.696 57.345 0.067 0.000 1.256 191 W CB -0.645 28.681 29.460 -0.223 0.000 1.148 191 W HN 0.428 nan 8.180 nan 0.000 0.590 192 G N 0.654 109.690 108.800 0.392 0.000 2.159 192 G HA2 -0.287 3.645 3.960 -0.046 0.000 0.256 192 G HA3 -0.287 3.645 3.960 -0.046 0.000 0.256 192 G C 0.097 174.970 174.900 -0.045 0.000 0.977 192 G CA 0.541 45.718 45.100 0.130 0.000 0.652 192 G HN 0.419 nan 8.290 nan 0.000 0.531 193 K N -0.223 120.156 120.400 -0.036 0.000 2.306 193 K HA 0.771 5.064 4.320 -0.046 0.000 0.236 193 K C 0.178 176.560 176.600 -0.364 0.000 1.013 193 K CA -1.273 54.856 56.287 -0.263 0.000 0.857 193 K CB 0.929 33.184 32.500 -0.407 0.000 1.214 193 K HN 0.181 nan 8.250 nan 0.000 0.449 194 R N 1.887 122.146 120.500 -0.402 0.000 2.294 194 R HA 0.352 4.665 4.340 -0.046 0.000 0.319 194 R C -1.144 174.938 176.300 -0.364 0.000 0.984 194 R CA -0.359 55.621 56.100 -0.199 0.000 0.861 194 R CB 0.447 30.704 30.300 -0.072 0.000 1.104 194 R HN 0.556 nan 8.270 nan 0.000 0.451 195 Y N 3.033 123.413 120.300 0.133 0.000 2.524 195 Y HA 0.460 4.983 4.550 -0.046 0.000 0.344 195 Y C -0.670 175.287 175.900 0.094 0.000 1.012 195 Y CA -1.087 57.072 58.100 0.097 0.000 1.068 195 Y CB 1.877 40.390 38.460 0.088 0.000 1.249 195 Y HN 0.408 nan 8.280 nan 0.000 0.468 196 L N 3.369 124.737 121.223 0.242 0.000 2.372 196 L HA 0.565 4.877 4.340 -0.046 0.000 0.274 196 L C -1.821 175.103 176.870 0.091 0.000 0.988 196 L CA -0.577 54.339 54.840 0.126 0.000 0.833 196 L CB 1.075 43.181 42.059 0.078 0.000 1.236 196 L HN 0.569 nan 8.230 nan 0.000 0.410 197 L N 5.279 126.522 121.223 0.033 0.000 2.270 197 L HA 0.522 4.835 4.340 -0.046 0.000 0.286 197 L C 0.096 176.887 176.870 -0.131 0.000 1.059 197 L CA -0.273 54.572 54.840 0.009 0.000 0.839 197 L CB 0.851 42.930 42.059 0.034 0.000 1.221 197 L HN 0.810 nan 8.230 nan 0.000 0.431 198 S N 0.937 116.549 115.700 -0.147 0.000 2.621 198 S HA 0.821 5.263 4.470 -0.046 0.000 0.302 198 S C 0.277 174.660 174.600 -0.362 0.000 1.093 198 S CA -0.164 57.889 58.200 -0.246 0.000 1.017 198 S CB 2.381 65.474 63.200 -0.179 0.000 1.077 198 S HN 0.517 nan 8.310 nan 0.000 0.517 199 G N 0.047 108.608 108.800 -0.399 0.000 2.487 199 G HA2 0.501 4.433 3.960 -0.046 0.000 0.212 199 G HA3 0.501 4.433 3.960 -0.046 0.000 0.212 199 G C -1.192 173.197 174.900 -0.852 0.000 1.988 199 G CA -0.347 44.407 45.100 -0.576 0.000 0.724 199 G HN 0.653 nan 8.290 nan 0.000 0.755 200 Y N 0.106 120.271 120.300 -0.226 0.000 2.492 200 Y HA 0.629 5.152 4.550 -0.046 0.000 0.346 200 Y C -0.217 175.355 175.900 -0.546 0.000 0.997 200 Y CA -0.831 57.030 58.100 -0.399 0.000 1.025 200 Y CB 2.498 40.639 38.460 -0.533 0.000 1.263 200 Y HN 0.133 nan 8.280 nan 0.000 0.454 201 S N 2.336 117.838 115.700 -0.330 0.000 2.480 201 S HA 0.574 5.016 4.470 -0.046 0.000 0.286 201 S C -1.487 172.940 174.600 -0.288 0.000 1.180 201 S CA -0.583 57.485 58.200 -0.220 0.000 1.075 201 S CB 0.094 63.238 63.200 -0.093 0.000 0.996 201 S HN 0.408 nan 8.310 nan 0.000 0.487 202 Y N 1.454 121.855 120.300 0.168 0.000 2.442 202 Y HA 0.333 4.855 4.550 -0.046 0.000 0.344 202 Y C 0.242 176.190 175.900 0.081 0.000 0.976 202 Y CA -1.719 56.449 58.100 0.113 0.000 1.040 202 Y CB 1.042 39.564 38.460 0.104 0.000 1.228 202 Y HN 0.607 nan 8.280 nan 0.000 0.451 206 E N 1.570 121.756 120.200 -0.023 0.000 2.106 206 E HA -0.094 4.228 4.350 -0.046 0.000 0.192 206 E C 1.840 178.369 176.600 -0.119 0.000 0.984 206 E CA 1.104 57.490 56.400 -0.023 0.000 0.806 206 E CB 0.169 29.909 29.700 0.067 0.000 0.750 206 E HN 0.264 nan 8.360 nan 0.000 0.458 207 L N 0.675 121.820 121.223 -0.129 0.000 2.012 207 L HA -0.220 4.093 4.340 -0.046 0.000 0.210 207 L C 2.439 179.223 176.870 -0.144 0.000 1.073 207 L CA 1.313 56.031 54.840 -0.204 0.000 0.748 207 L CB -0.306 41.696 42.059 -0.095 0.000 0.891 207 L HN 0.153 nan 8.230 nan 0.000 0.431 208 A N -0.432 122.338 122.820 -0.083 0.000 1.902 208 A HA -0.191 4.101 4.320 -0.046 0.000 0.217 208 A C 2.413 179.967 177.584 -0.050 0.000 1.181 208 A CA 1.685 53.697 52.037 -0.042 0.000 0.623 208 A CB -0.749 18.267 19.000 0.026 0.000 0.818 208 A HN 0.548 nan 8.150 nan 0.000 0.443 209 A N -0.029 122.761 122.820 -0.051 0.000 1.902 209 A HA -0.051 4.242 4.320 -0.046 0.000 0.217 209 A C 2.022 179.561 177.584 -0.074 0.000 1.181 209 A CA 1.563 53.572 52.037 -0.045 0.000 0.623 209 A CB -0.464 18.517 19.000 -0.033 0.000 0.818 209 A HN 0.415 nan 8.150 nan 0.000 0.443 210 I N 0.012 120.507 120.570 -0.126 0.000 2.142 210 I HA -0.224 3.919 4.170 -0.046 0.000 0.240 210 I C 2.476 178.521 176.117 -0.120 0.000 1.078 210 I CA 1.313 62.520 61.300 -0.155 0.000 1.343 210 I CB -1.425 36.407 38.000 -0.279 0.000 1.046 210 I HN 0.296 nan 8.210 nan 0.000 0.405 211 L N 0.019 121.171 121.223 -0.119 0.000 2.131 211 L HA -0.178 4.134 4.340 -0.046 0.000 0.210 211 L C 2.647 179.472 176.870 -0.074 0.000 1.092 211 L CA 0.953 55.736 54.840 -0.095 0.000 0.759 211 L CB -0.610 41.390 42.059 -0.098 0.000 0.903 211 L HN 0.164 nan 8.230 nan 0.000 0.435 212 S N 0.183 115.846 115.700 -0.060 0.000 2.348 212 S HA -0.201 4.242 4.470 -0.046 0.000 0.221 212 S C 1.805 176.389 174.600 -0.027 0.000 1.033 212 S CA 1.753 59.931 58.200 -0.036 0.000 1.010 212 S CB -0.272 62.918 63.200 -0.017 0.000 0.891 212 S HN 0.620 nan 8.310 nan 0.000 0.442 213 E N 1.525 121.705 120.200 -0.034 0.000 2.268 213 E HA 0.033 4.356 4.350 -0.046 0.000 0.195 213 E C 1.939 178.518 176.600 -0.035 0.000 0.995 213 E CA 0.907 57.289 56.400 -0.029 0.000 0.836 213 E CB -0.232 29.448 29.700 -0.033 0.000 0.763 213 E HN 0.475 nan 8.360 nan 0.000 0.491 214 A N 1.524 124.316 122.820 -0.047 0.000 1.898 214 A HA -0.065 4.228 4.320 -0.046 0.000 0.214 214 A C 2.318 179.879 177.584 -0.038 0.000 1.183 214 A CA 1.302 53.309 52.037 -0.051 0.000 0.622 214 A CB -0.390 18.570 19.000 -0.066 0.000 0.824 214 A HN 0.285 nan 8.150 nan 0.000 0.444 215 S N -1.723 113.957 115.700 -0.035 0.000 2.414 215 S HA 0.266 4.709 4.470 -0.046 0.000 0.227 215 S C 1.545 176.164 174.600 0.032 0.000 1.022 215 S CA 1.661 59.851 58.200 -0.017 0.000 0.958 215 S CB -0.274 62.897 63.200 -0.048 0.000 0.797 215 S HN 1.829 nan 8.310 nan 0.000 0.493 216 G N 0.459 109.272 108.800 0.022 0.000 2.175 216 G HA2 -0.229 3.704 3.960 -0.046 0.000 0.244 216 G HA3 -0.229 3.704 3.960 -0.046 0.000 0.244 216 G C 0.306 175.251 174.900 0.075 0.000 0.982 216 G CA 0.700 45.828 45.100 0.046 0.000 0.641 216 G HN 1.244 nan 8.290 nan 0.000 0.527 217 T N -0.870 113.721 114.554 0.061 0.000 2.918 217 T HA 0.629 4.952 4.350 -0.046 0.000 0.286 217 T C -0.030 174.700 174.700 0.050 0.000 1.026 217 T CA -0.025 62.120 62.100 0.075 0.000 1.031 217 T CB 2.188 71.075 68.868 0.031 0.000 1.046 217 T HN 0.577 nan 8.240 nan 0.000 0.479 218 E N 2.775 123.040 120.200 0.109 0.000 2.299 218 E HA 0.282 4.605 4.350 -0.046 0.000 0.272 218 E C -0.774 175.879 176.600 0.088 0.000 1.043 218 E CA -0.375 56.084 56.400 0.098 0.000 0.895 218 E CB 0.428 30.198 29.700 0.116 0.000 1.011 218 E HN 0.712 nan 8.360 nan 0.000 0.432 219 I N 2.974 123.565 120.570 0.034 0.000 2.468 219 I HA 0.244 4.387 4.170 -0.046 0.000 0.284 219 I C -0.056 176.082 176.117 0.034 0.000 1.038 219 I CA -0.708 60.599 61.300 0.011 0.000 1.083 219 I CB 1.421 39.389 38.000 -0.054 0.000 1.223 219 I HN 0.228 nan 8.210 nan 0.000 0.443 220 K N 4.297 124.731 120.400 0.056 0.000 2.118 220 K HA 0.371 4.663 4.320 -0.046 0.000 0.254 220 K C -0.941 175.730 176.600 0.120 0.000 0.961 220 K CA -0.932 55.401 56.287 0.078 0.000 0.876 220 K CB 1.994 34.529 32.500 0.059 0.000 1.077 220 K HN 0.333 nan 8.250 nan 0.000 0.440 221 Y N 2.316 122.617 120.300 0.002 0.000 2.585 221 Y HA 0.054 4.576 4.550 -0.046 0.000 0.354 221 Y C -0.754 175.153 175.900 0.012 0.000 1.024 221 Y CA -0.199 57.904 58.100 0.005 0.000 1.321 221 Y CB 0.235 38.709 38.460 0.023 0.000 1.151 221 Y HN 0.522 nan 8.280 nan 0.000 0.525 222 E N 8.802 128.859 120.200 -0.239 0.000 3.108 222 E HA 0.209 4.532 4.350 -0.046 0.000 0.228 222 E C -2.662 173.757 176.600 -0.302 0.000 1.176 222 E CA -2.160 54.066 56.400 -0.291 0.000 0.881 222 E CB 0.719 30.353 29.700 -0.110 0.000 1.354 222 E HN 0.487 nan 8.360 nan 0.000 0.400 223 P HA -0.047 nan 4.420 nan 0.000 0.267 223 P C 0.260 177.503 177.300 -0.096 0.000 1.205 223 P CA 0.008 62.950 63.100 -0.263 0.000 0.765 223 P CB 0.995 32.502 31.700 -0.323 0.000 0.828 224 V N 1.019 120.942 119.914 0.015 0.000 3.262 224 V HA 0.513 4.606 4.120 -0.046 0.000 0.313 224 V C 0.743 176.883 176.094 0.077 0.000 1.070 224 V CA -0.769 61.568 62.300 0.061 0.000 1.049 224 V CB 0.522 32.427 31.823 0.136 0.000 1.157 224 V HN 0.702 nan 8.190 nan 0.000 0.454 225 S N 0.639 116.387 115.700 0.080 0.000 2.589 225 S HA 0.264 4.707 4.470 -0.046 0.000 0.265 225 S C 0.895 175.570 174.600 0.125 0.000 1.342 225 S CA -0.239 58.008 58.200 0.077 0.000 1.005 225 S CB 0.237 63.473 63.200 0.059 0.000 0.909 225 S HN 0.710 nan 8.310 nan 0.000 0.555 226 L N 0.514 121.791 121.223 0.091 0.000 2.141 226 L HA -0.096 4.217 4.340 -0.046 0.000 0.209 226 L C 2.600 179.563 176.870 0.155 0.000 1.094 226 L CA 1.405 56.314 54.840 0.115 0.000 0.763 226 L CB -0.708 41.354 42.059 0.006 0.000 0.908 226 L HN 0.667 nan 8.230 nan 0.000 0.437 227 E N -0.365 119.897 120.200 0.103 0.000 2.047 227 E HA -0.146 4.176 4.350 -0.046 0.000 0.191 227 E C 2.178 178.842 176.600 0.107 0.000 0.987 227 E CA 1.661 58.115 56.400 0.090 0.000 0.799 227 E CB -0.585 29.149 29.700 0.057 0.000 0.752 227 E HN 0.289 nan 8.360 nan 0.000 0.449 228 T N 0.773 115.395 114.554 0.114 0.000 2.746 228 T HA -0.138 4.184 4.350 -0.046 0.000 0.267 228 T C 1.539 176.325 174.700 0.143 0.000 1.039 228 T CA 1.135 63.295 62.100 0.100 0.000 1.142 228 T CB -0.468 68.456 68.868 0.093 0.000 0.866 228 T HN 0.120 nan 8.240 nan 0.000 0.444 229 F N 2.181 122.193 119.950 0.104 0.000 2.095 229 F HA -0.035 4.463 4.527 -0.047 0.000 0.298 229 F C 2.477 178.416 175.800 0.232 0.000 1.104 229 F CA 1.055 59.182 58.000 0.212 0.000 1.232 229 F CB -0.672 38.467 39.000 0.232 0.000 0.987 229 F HN 0.142 nan 8.300 nan 0.000 0.475 230 A N -0.291 122.672 122.820 0.238 0.000 1.933 230 A HA -0.129 4.163 4.320 -0.046 0.000 0.218 230 A C 1.398 179.000 177.584 0.030 0.000 1.175 230 A CA 1.020 53.128 52.037 0.118 0.000 0.628 230 A CB -0.826 18.252 19.000 0.129 0.000 0.814 230 A HN 0.512 nan 8.150 nan 0.000 0.444 234 D N 2.598 123.062 120.400 0.108 0.000 2.558 234 D HA 0.226 4.839 4.640 -0.046 0.000 0.221 234 D C -0.284 176.110 176.300 0.157 0.000 1.143 234 D CA 0.704 54.791 54.000 0.145 0.000 1.010 234 D CB 0.074 40.926 40.800 0.087 0.000 1.068 234 D HN 0.447 nan 8.370 nan 0.000 0.511 235 E N 3.142 123.477 120.200 0.225 0.000 2.349 235 E HA 0.235 4.557 4.350 -0.046 0.000 0.290 235 E C -2.637 173.985 176.600 0.036 0.000 0.901 235 E CA -1.491 54.984 56.400 0.125 0.000 0.800 235 E CB 1.586 31.333 29.700 0.079 0.000 1.303 235 E HN 0.167 nan 8.360 nan 0.000 0.397 236 P HA 0.103 nan 4.420 nan 0.000 0.275 236 P C -0.807 176.610 177.300 0.194 0.000 1.270 236 P CA -0.415 62.742 63.100 0.096 0.000 0.791 236 P CB 0.693 32.448 31.700 0.091 0.000 1.089 237 K N -0.156 120.340 120.400 0.161 0.000 2.491 237 K HA 0.234 4.526 4.320 -0.046 0.000 0.279 237 K C 1.217 177.976 176.600 0.266 0.000 1.026 237 K CA 1.036 57.424 56.287 0.168 0.000 1.070 237 K CB -0.599 31.965 32.500 0.106 0.000 0.887 237 K HN 0.846 nan 8.250 nan 0.000 0.481 238 G N 2.868 111.813 108.800 0.242 0.000 2.284 238 G HA2 -0.322 3.610 3.960 -0.046 0.000 0.230 238 G HA3 -0.322 3.610 3.960 -0.046 0.000 0.230 238 G C 0.638 175.684 174.900 0.243 0.000 1.021 238 G CA 0.131 45.402 45.100 0.284 0.000 0.619 238 G HN 0.611 nan 8.290 nan 0.000 0.510 239 F N 2.732 122.710 119.950 0.045 0.000 2.234 239 F HA 0.211 4.710 4.527 -0.047 0.000 0.299 239 F C 2.443 178.240 175.800 -0.005 0.000 1.087 239 F CA 2.423 60.363 58.000 -0.101 0.000 1.340 239 F CB -0.500 38.442 39.000 -0.096 0.000 1.031 239 F HN 0.248 nan 8.300 nan 0.000 0.500 240 G N -0.059 108.786 108.800 0.075 0.000 2.514 240 G HA2 -0.307 3.625 3.960 -0.046 0.000 0.217 240 G HA3 -0.307 3.625 3.960 -0.046 0.000 0.217 240 G C 1.857 176.742 174.900 -0.024 0.000 1.198 240 G CA 0.991 46.103 45.100 0.020 0.000 0.780 240 G HN 0.549 nan 8.290 nan 0.000 0.565 241 A N 0.152 122.963 122.820 -0.015 0.000 2.015 241 A HA 0.156 4.449 4.320 -0.046 0.000 0.219 241 A C 2.373 179.729 177.584 -0.379 0.000 1.163 241 A CA 1.457 53.457 52.037 -0.062 0.000 0.646 241 A CB -0.324 18.719 19.000 0.072 0.000 0.806 241 A HN 0.461 nan 8.150 nan 0.000 0.448 242 L N -1.192 119.762 121.223 -0.449 0.000 2.056 242 L HA -0.093 4.220 4.340 -0.046 0.000 0.207 242 L C 2.336 179.034 176.870 -0.287 0.000 1.078 242 L CA 1.486 55.981 54.840 -0.576 0.000 0.749 242 L CB -0.202 41.643 42.059 -0.357 0.000 0.901 242 L HN 0.357 nan 8.230 nan 0.000 0.433 243 L N 0.225 121.232 121.223 -0.360 0.000 2.056 243 L HA -0.099 4.214 4.340 -0.046 0.000 0.207 243 L C 2.609 179.607 176.870 0.214 0.000 1.078 243 L CA 1.982 56.742 54.840 -0.134 0.000 0.749 243 L CB -0.819 41.136 42.059 -0.173 0.000 0.901 243 L HN 0.300 nan 8.230 nan 0.000 0.433 244 A N -0.942 122.056 122.820 0.297 0.000 1.902 244 A HA -0.114 4.178 4.320 -0.046 0.000 0.217 244 A C 1.686 179.366 177.584 0.161 0.000 1.181 244 A CA 1.246 53.486 52.037 0.338 0.000 0.623 244 A CB -1.143 18.057 19.000 0.332 0.000 0.818 244 A HN 0.618 nan 8.150 nan 0.000 0.443 248 H N 1.106 120.193 119.070 0.027 0.000 2.389 248 H HA 0.056 4.584 4.556 -0.046 0.000 0.299 248 H C 2.061 177.386 175.328 -0.006 0.000 1.081 248 H CA 1.903 57.972 56.048 0.034 0.000 1.345 248 H CB 0.044 29.842 29.762 0.059 0.000 1.393 248 H HN 0.336 nan 8.280 nan 0.000 0.520 249 A N -0.198 122.570 122.820 -0.087 0.000 1.972 249 A HA -0.042 4.251 4.320 -0.046 0.000 0.219 249 A C 2.677 180.128 177.584 -0.222 0.000 1.169 249 A CA 1.388 53.312 52.037 -0.190 0.000 0.635 249 A CB -1.220 17.683 19.000 -0.162 0.000 0.810 249 A HN 0.583 nan 8.150 nan 0.000 0.446 250 G N -0.621 108.069 108.800 -0.183 0.000 2.422 250 G HA2 0.069 4.002 3.960 -0.046 0.000 0.218 250 G HA3 0.069 4.002 3.960 -0.046 0.000 0.218 250 G C 1.659 176.508 174.900 -0.085 0.000 1.140 250 G CA 1.142 46.154 45.100 -0.146 0.000 0.775 250 G HN 0.761 nan 8.290 nan 0.000 0.545 251 A N 0.726 123.512 122.820 -0.057 0.000 2.019 251 A HA 0.024 4.316 4.320 -0.046 0.000 0.219 251 A C 2.312 179.846 177.584 -0.085 0.000 1.164 251 A CA 1.091 53.114 52.037 -0.024 0.000 0.644 251 A CB -0.238 18.784 19.000 0.037 0.000 0.805 251 A HN 0.361 nan 8.150 nan 0.000 0.449 252 R N -1.317 119.081 120.500 -0.170 0.000 2.310 252 R HA 0.206 4.519 4.340 -0.046 0.000 0.202 252 R C 1.185 177.408 176.300 -0.127 0.000 0.933 252 R CA 0.473 56.476 56.100 -0.161 0.000 1.054 252 R CB -0.091 30.074 30.300 -0.225 0.000 0.985 252 R HN 0.641 nan 8.270 nan 0.000 0.489 253 G N 1.190 109.918 108.800 -0.120 0.000 2.143 253 G HA2 -0.270 3.663 3.960 -0.046 0.000 0.248 253 G HA3 -0.270 3.663 3.960 -0.046 0.000 0.248 253 G C 0.572 175.380 174.900 -0.154 0.000 0.991 253 G CA 0.021 45.053 45.100 -0.112 0.000 0.689 253 G HN 0.319 nan 8.290 nan 0.000 0.522 254 L N -0.611 120.488 121.223 -0.207 0.000 2.591 254 L HA 0.327 4.640 4.340 -0.046 0.000 0.228 254 L C 2.171 178.800 176.870 -0.401 0.000 1.133 254 L CA 0.317 54.999 54.840 -0.264 0.000 0.880 254 L CB -0.003 41.899 42.059 -0.263 0.000 1.033 254 L HN 0.309 nan 8.230 nan 0.000 0.450 255 L N -1.116 119.866 121.223 -0.402 0.000 2.728 255 L HA 0.164 4.476 4.340 -0.046 0.000 0.238 255 L C 0.254 176.963 176.870 -0.268 0.000 1.143 255 L CA -0.043 54.452 54.840 -0.574 0.000 0.937 255 L CB 0.118 41.862 42.059 -0.525 0.000 1.225 255 L HN 0.025 nan 8.230 nan 0.000 0.507 256 D N 1.827 122.121 120.400 -0.177 0.000 2.631 256 D HA 0.134 4.747 4.640 -0.046 0.000 0.227 256 D C -0.178 176.079 176.300 -0.071 0.000 1.146 256 D CA 0.052 54.000 54.000 -0.087 0.000 1.009 256 D CB 0.229 40.987 40.800 -0.069 0.000 1.057 256 D HN 0.201 nan 8.370 nan 0.000 0.509 257 Q N 1.594 121.377 119.800 -0.028 0.000 2.333 257 Q HA 0.496 4.809 4.340 -0.046 0.000 0.267 257 Q C -0.392 175.606 176.000 -0.003 0.000 1.012 257 Q CA -0.704 55.095 55.803 -0.006 0.000 0.824 257 Q CB 2.520 31.281 28.738 0.039 0.000 1.290 257 Q HN 0.312 nan 8.270 nan 0.000 0.449 258 E N 0.841 121.025 120.200 -0.026 0.000 2.369 258 E HA 0.679 5.001 4.350 -0.046 0.000 0.270 258 E C -1.240 175.346 176.600 -0.024 0.000 0.909 258 E CA -0.668 55.703 56.400 -0.048 0.000 0.775 258 E CB 2.539 32.200 29.700 -0.066 0.000 1.270 258 E HN 0.417 nan 8.360 nan 0.000 0.445 259 S N 0.163 115.849 115.700 -0.023 0.000 2.588 259 S HA 0.282 4.725 4.470 -0.046 0.000 0.269 259 S C -0.912 173.699 174.600 0.018 0.000 1.157 259 S CA -0.661 57.546 58.200 0.011 0.000 0.824 259 S CB 1.070 64.297 63.200 0.044 0.000 1.126 259 S HN 0.518 nan 8.310 nan 0.000 0.464 260 N N 1.547 120.271 118.700 0.040 0.000 2.268 260 N HA 0.111 4.824 4.740 -0.046 0.000 0.204 260 N C 0.118 175.674 175.510 0.077 0.000 1.124 260 N CA 0.021 53.100 53.050 0.048 0.000 0.838 260 N CB 0.093 38.602 38.487 0.036 0.000 0.994 260 N HN 0.541 nan 8.380 nan 0.000 0.489 261 D N 0.646 121.112 120.400 0.109 0.000 2.123 261 D HA -0.176 4.437 4.640 -0.046 0.000 0.196 261 D C 1.565 177.911 176.300 0.076 0.000 0.992 261 D CA 0.795 54.876 54.000 0.136 0.000 0.833 261 D CB -0.208 40.735 40.800 0.238 0.000 0.954 261 D HN 0.236 nan 8.370 nan 0.000 0.455 262 F N 2.010 121.937 119.950 -0.038 0.000 2.069 262 F HA -0.200 4.300 4.527 -0.046 0.000 0.298 262 F C 2.172 177.943 175.800 -0.049 0.000 1.113 262 F CA 1.424 59.387 58.000 -0.061 0.000 1.214 262 F CB -0.004 38.947 39.000 -0.082 0.000 0.978 262 F HN -0.247 nan 8.300 nan 0.000 0.474 263 K N 0.600 121.028 120.400 0.046 0.000 2.057 263 K HA -0.200 4.093 4.320 -0.046 0.000 0.207 263 K C 1.965 178.502 176.600 -0.104 0.000 1.049 263 K CA 1.912 58.175 56.287 -0.041 0.000 0.931 263 K CB -0.418 32.116 32.500 0.057 0.000 0.714 263 K HN 0.496 nan 8.250 nan 0.000 0.440 264 Q N -0.016 119.748 119.800 -0.059 0.000 2.172 264 Q HA -0.039 4.274 4.340 -0.046 0.000 0.200 264 Q C 2.249 178.188 176.000 -0.101 0.000 0.964 264 Q CA 0.912 56.685 55.803 -0.050 0.000 0.855 264 Q CB 0.104 28.846 28.738 0.007 0.000 0.918 264 Q HN 0.272 nan 8.270 nan 0.000 0.444 265 L N -0.142 120.978 121.223 -0.172 0.000 2.102 265 L HA -0.049 4.264 4.340 -0.046 0.000 0.202 265 L C 2.207 178.916 176.870 -0.268 0.000 1.076 265 L CA 0.641 55.349 54.840 -0.220 0.000 0.761 265 L CB -0.108 41.786 42.059 -0.275 0.000 0.921 265 L HN 0.151 nan 8.230 nan 0.000 0.444 266 V N -3.745 115.907 119.914 -0.436 0.000 3.650 266 V HA 0.200 4.293 4.120 -0.046 0.000 0.271 266 V C 0.273 176.187 176.094 -0.299 0.000 1.281 266 V CA 0.140 62.172 62.300 -0.446 0.000 1.120 266 V CB -0.710 30.621 31.823 -0.820 0.000 0.856 266 V HN 0.632 nan 8.190 nan 0.000 0.443 267 N N 1.420 119.976 118.700 -0.240 0.000 2.740 267 N HA -0.177 4.536 4.740 -0.046 0.000 0.248 267 N C -0.535 174.920 175.510 -0.091 0.000 1.062 267 N CA 1.513 54.487 53.050 -0.127 0.000 0.704 267 N CB -1.462 36.972 38.487 -0.087 0.000 0.968 267 N HN 0.939 nan 8.380 nan 0.000 0.547 268 D N -1.621 118.718 120.400 -0.102 0.000 2.665 268 D HA 0.258 4.870 4.640 -0.046 0.000 0.287 268 D C -1.322 175.086 176.300 0.180 0.000 1.266 268 D CA -0.544 53.472 54.000 0.027 0.000 0.830 268 D CB 0.839 41.661 40.800 0.036 0.000 1.356 268 D HN -0.063 nan 8.370 nan 0.000 0.437 269 Q N 1.125 121.070 119.800 0.241 0.000 2.235 269 Q HA 0.420 4.733 4.340 -0.046 0.000 0.250 269 Q C -1.994 174.221 176.000 0.358 0.000 0.909 269 Q CA -1.649 54.327 55.803 0.288 0.000 0.910 269 Q CB 1.308 30.174 28.738 0.214 0.000 1.223 269 Q HN 0.382 nan 8.270 nan 0.000 0.432 270 P HA -0.005 nan 4.420 nan 0.000 0.272 270 P C -0.615 176.784 177.300 0.164 0.000 1.223 270 P CA -0.223 62.741 63.100 -0.227 0.000 0.784 270 P CB 0.782 32.054 31.700 -0.713 0.000 0.923 271 Q N 1.056 120.915 119.800 0.098 0.000 2.313 271 Q HA 0.172 4.484 4.340 -0.046 0.000 0.266 271 Q C 0.214 176.356 176.000 0.236 0.000 0.989 271 Q CA -0.285 55.617 55.803 0.166 0.000 0.890 271 Q CB 0.426 29.235 28.738 0.119 0.000 1.200 271 Q HN 0.537 nan 8.270 nan 0.000 0.396 272 T N 0.780 115.388 114.554 0.090 0.000 2.813 272 T HA 0.045 4.368 4.350 -0.046 0.000 0.297 272 T C 1.031 175.779 174.700 0.080 0.000 1.036 272 T CA -0.755 61.281 62.100 -0.108 0.000 1.044 272 T CB 0.662 69.351 68.868 -0.299 0.000 0.993 272 T HN 0.657 nan 8.240 nan 0.000 0.535 273 L N 1.204 122.494 121.223 0.111 0.000 2.046 273 L HA -0.016 4.297 4.340 -0.046 0.000 0.208 273 L C 2.659 179.561 176.870 0.053 0.000 1.077 273 L CA 1.764 56.655 54.840 0.085 0.000 0.747 273 L CB -1.337 40.643 42.059 -0.131 0.000 0.896 273 L HN 0.803 nan 8.230 nan 0.000 0.432 274 Q N -0.784 118.994 119.800 -0.036 0.000 2.077 274 Q HA -0.216 4.096 4.340 -0.046 0.000 0.206 274 Q C 2.545 178.543 176.000 -0.002 0.000 0.989 274 Q CA 2.170 57.947 55.803 -0.044 0.000 0.853 274 Q CB -0.823 27.876 28.738 -0.065 0.000 0.907 274 Q HN 0.596 nan 8.270 nan 0.000 0.418 275 S N -0.604 115.112 115.700 0.027 0.000 2.368 275 S HA -0.149 4.294 4.470 -0.046 0.000 0.225 275 S C 1.638 176.295 174.600 0.096 0.000 1.030 275 S CA 0.860 59.090 58.200 0.050 0.000 0.999 275 S CB -0.371 62.866 63.200 0.063 0.000 0.844 275 S HN 0.438 nan 8.310 nan 0.000 0.459 276 F N 2.201 122.145 119.950 -0.010 0.000 2.134 276 F HA 0.024 4.524 4.527 -0.045 0.000 0.299 276 F C 1.771 177.566 175.800 -0.009 0.000 1.097 276 F CA 1.491 59.492 58.000 0.001 0.000 1.264 276 F CB -0.483 38.523 39.000 0.010 0.000 1.001 276 F HN 0.206 nan 8.300 nan 0.000 0.479 277 L N -0.208 120.939 121.223 -0.128 0.000 2.156 277 L HA -0.162 4.151 4.340 -0.046 0.000 0.208 277 L C 2.410 179.174 176.870 -0.177 0.000 1.095 277 L CA 1.286 55.990 54.840 -0.227 0.000 0.770 277 L CB -0.790 41.210 42.059 -0.099 0.000 0.914 277 L HN 0.244 nan 8.230 nan 0.000 0.439 278 Q N 0.302 120.039 119.800 -0.105 0.000 2.488 278 Q HA -0.206 4.107 4.340 -0.046 0.000 0.211 278 Q C 1.771 177.721 176.000 -0.084 0.000 0.967 278 Q CA 0.518 56.274 55.803 -0.078 0.000 0.926 278 Q CB 0.265 28.977 28.738 -0.044 0.000 0.992 278 Q HN 0.344 nan 8.270 nan 0.000 0.506 279 E N 0.695 120.823 120.200 -0.121 0.000 2.086 279 E HA -0.117 4.206 4.350 -0.046 0.000 0.200 279 E C -0.212 176.334 176.600 -0.090 0.000 1.012 279 E CA 1.109 57.447 56.400 -0.102 0.000 0.812 279 E CB 0.279 29.879 29.700 -0.167 0.000 0.743 279 E HN 0.234 nan 8.360 nan 0.000 0.453 280 N N -0.694 117.936 118.700 -0.117 0.000 2.264 280 N HA 0.217 4.929 4.740 -0.046 0.000 0.288 280 N C -0.825 174.634 175.510 -0.086 0.000 1.094 280 N CA -0.575 52.423 53.050 -0.087 0.000 0.817 280 N CB 1.547 39.984 38.487 -0.084 0.000 1.604 280 N HN 0.057 nan 8.380 nan 0.000 0.473 281 I N -0.059 120.471 120.570 -0.066 0.000 2.742 281 I HA 0.091 4.234 4.170 -0.046 0.000 0.287 281 I C 0.234 176.318 176.117 -0.056 0.000 1.186 281 I CA -0.108 61.155 61.300 -0.062 0.000 1.417 281 I CB -0.087 37.878 38.000 -0.059 0.000 1.377 281 I HN 0.217 nan 8.210 nan 0.000 0.556 282 L N 4.749 125.941 121.223 -0.052 0.000 2.490 282 L HA 0.087 4.400 4.340 -0.046 0.000 0.274 282 L C 0.718 177.581 176.870 -0.012 0.000 1.201 282 L CA 0.098 54.913 54.840 -0.042 0.000 0.869 282 L CB 0.064 42.100 42.059 -0.039 0.000 1.123 282 L HN 0.649 nan 8.230 nan 0.000 0.484 283 E N 3.104 123.292 120.200 -0.019 0.000 2.217 283 E HA 0.006 4.329 4.350 -0.046 0.000 0.279 283 E C -0.351 176.257 176.600 0.013 0.000 1.068 283 E CA 0.089 56.485 56.400 -0.006 0.000 0.882 283 E CB 0.218 29.901 29.700 -0.028 0.000 1.039 283 E HN 0.293 nan 8.360 nan 0.000 0.418 284 H N 4.310 123.350 119.070 -0.050 0.000 2.551 284 H HA 0.041 4.570 4.556 -0.045 0.000 0.358 284 H C 0.847 176.071 175.328 -0.172 0.000 1.151 284 H CA -0.108 55.886 56.048 -0.090 0.000 1.374 284 H CB 0.864 30.608 29.762 -0.030 0.000 1.473 284 H HN 0.784 nan 8.280 nan 0.000 0.574 285 H N 2.117 120.944 119.070 -0.405 0.000 2.555 285 H HA 0.039 4.568 4.556 -0.045 0.000 0.269 285 H C -0.132 175.042 175.328 -0.257 0.000 0.988 285 H CA 0.251 56.089 56.048 -0.350 0.000 1.178 285 H CB 0.184 29.651 29.762 -0.493 0.000 1.373 285 H HN 0.397 nan 8.280 nan 0.000 0.588 286 H N 0.445 119.488 119.070 -0.045 0.000 2.710 286 H HA 0.338 4.867 4.556 -0.045 0.000 0.361 286 H C -0.368 174.757 175.328 -0.337 0.000 1.175 286 H CA -0.936 55.049 56.048 -0.104 0.000 1.206 286 H CB 1.090 30.762 29.762 -0.150 0.000 1.750 286 H HN 0.262 nan 8.280 nan 0.000 0.553 287 H N 0.294 119.275 119.070 -0.148 0.000 2.525 287 H HA 0.215 4.744 4.556 -0.046 0.000 0.339 287 H C 0.111 175.140 175.328 -0.499 0.000 1.109 287 H CA 0.070 55.965 56.048 -0.256 0.000 1.352 287 H CB 0.636 30.366 29.762 -0.053 0.000 1.461 287 H HN 0.418 nan 8.280 nan 0.000 0.533 288 H N 2.787 121.799 119.070 -0.096 0.000 2.386 288 H HA 0.146 4.675 4.556 -0.046 0.000 0.232 288 H C 0.052 175.316 175.328 -0.106 0.000 1.416 288 H CA -0.342 55.648 56.048 -0.097 0.000 1.285 288 H CB -0.114 29.569 29.762 -0.132 0.000 1.625 288 H HN 0.645 nan 8.280 nan 0.000 0.521 289 H N 0.000 119.135 119.070 0.109 0.000 2.539 289 H HA 0.000 4.529 4.556 -0.046 0.000 0.296 289 H CA 0.000 56.093 56.048 0.075 0.000 1.023 289 H CB 0.000 29.793 29.762 0.052 0.000 1.292 289 H HN 0.000 nan 8.280 nan 0.000 0.496