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 2vza_1_D DATA FIRST_RESID 11 DATA SEQUENCE TEIISPHHYV YPNTTTLKNK YGIKNLNAFL EKCSHDTAKA MINLREESLP DATA SEQUENCE EYFDTAYLCH IHQQLFKNTF EWAGYLRHIP FTFADGTTAA MPEMKRTGWK DATA SEQUENCE NAFAIGDEIQ EGLQRLDQTL AEKNNLQGLT REEFNSEAIE LFNSLNQLHP DATA SEQUENCE FREGNGRTQR LFFENLAKAA GHQLNFSLIT KERMMVASVA VAENGDLEPM DATA SEQUENCE QHLFEDISNP EKIRLLKEFM HTMKNTGRNV NDRPVMVAKE GETYTGTYRG DATA SEQUENCE AGLEGFALNV KGAYIIGNID HLPPEQLKIL KPGDKITFTA PKAHHH 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.696 174.700 -0.006 0.000 1.109 11 T CA 0.000 62.106 62.100 0.010 0.000 1.349 11 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 12 E N 0.740 120.912 120.200 -0.047 0.000 2.358 12 E HA -0.132 4.218 4.350 -0.001 0.000 0.246 12 E C -0.592 175.996 176.600 -0.021 0.000 1.127 12 E CA 0.972 57.343 56.400 -0.049 0.000 0.726 12 E CB -1.757 27.920 29.700 -0.037 0.000 1.272 12 E HN 0.594 nan 8.360 nan 0.000 0.390 13 I N -2.084 118.486 120.570 -0.000 0.000 2.512 13 I HA 0.438 4.607 4.170 -0.001 0.000 0.287 13 I C 0.597 176.736 176.117 0.036 0.000 1.069 13 I CA -1.044 60.272 61.300 0.027 0.000 1.056 13 I CB 1.085 39.124 38.000 0.065 0.000 1.229 13 I HN -0.085 nan 8.210 nan 0.000 0.429 14 I N 4.173 124.740 120.570 -0.006 0.000 2.618 14 I HA 0.220 4.390 4.170 -0.001 0.000 0.284 14 I C 0.680 176.791 176.117 -0.009 0.000 1.146 14 I CA 0.660 61.948 61.300 -0.020 0.000 1.425 14 I CB 0.922 38.894 38.000 -0.048 0.000 1.383 14 I HN 0.725 nan 8.210 nan 0.000 0.562 15 S N 6.655 122.340 115.700 -0.025 0.000 2.533 15 S HA 0.430 4.900 4.470 -0.001 0.000 0.271 15 S C -2.119 172.362 174.600 -0.198 0.000 1.143 15 S CA -1.166 56.938 58.200 -0.159 0.000 0.891 15 S CB 2.005 64.945 63.200 -0.433 0.000 1.105 15 S HN 0.266 nan 8.310 nan 0.000 0.468 16 P HA -0.103 nan 4.420 nan 0.000 0.219 16 P C 0.825 178.126 177.300 0.001 0.000 1.146 16 P CA 1.350 64.472 63.100 0.035 0.000 0.808 16 P CB -0.278 31.464 31.700 0.070 0.000 0.779 17 H N -2.968 116.027 119.070 -0.124 0.000 2.561 17 H HA -0.029 4.527 4.556 -0.001 0.000 0.278 17 H C 1.135 176.315 175.328 -0.246 0.000 1.014 17 H CA 1.077 57.017 56.048 -0.179 0.000 1.211 17 H CB -1.542 28.088 29.762 -0.220 0.000 1.365 17 H HN 0.312 nan 8.280 nan 0.000 0.594 18 H N -1.377 117.495 119.070 -0.330 0.000 2.539 18 H HA 0.051 4.607 4.556 -0.001 0.000 0.267 18 H C 0.702 175.864 175.328 -0.277 0.000 0.982 18 H CA 0.222 56.095 56.048 -0.292 0.000 1.146 18 H CB 0.157 29.729 29.762 -0.317 0.000 1.382 18 H HN 0.348 nan 8.280 nan 0.000 0.577 19 Y N 0.045 120.331 120.300 -0.024 0.000 2.314 19 Y HA -0.043 4.506 4.550 -0.001 0.000 0.293 19 Y C 0.907 176.709 175.900 -0.163 0.000 1.129 19 Y CA 0.374 58.454 58.100 -0.033 0.000 1.201 19 Y CB 0.335 38.740 38.460 -0.092 0.000 0.999 19 Y HN -0.047 nan 8.280 nan 0.000 0.541 20 V N -0.520 119.394 119.914 -0.000 0.000 2.612 20 V HA 0.122 4.242 4.120 -0.001 0.000 0.301 20 V C -0.595 175.424 176.094 -0.125 0.000 1.046 20 V CA -1.562 60.702 62.300 -0.061 0.000 0.946 20 V CB 0.890 32.741 31.823 0.046 0.000 1.003 20 V HN -0.043 nan 8.190 nan 0.000 0.459 21 Y N 3.822 124.103 120.300 -0.031 0.000 2.597 21 Y HA 0.159 4.709 4.550 -0.001 0.000 0.336 21 Y C -1.810 174.091 175.900 0.001 0.000 1.216 21 Y CA -1.417 56.666 58.100 -0.030 0.000 1.463 21 Y CB -0.257 38.186 38.460 -0.028 0.000 1.303 21 Y HN 0.448 nan 8.280 nan 0.000 0.576 22 P HA -0.025 nan 4.420 nan 0.000 0.267 22 P C -0.404 176.948 177.300 0.086 0.000 1.200 22 P CA 0.244 63.408 63.100 0.107 0.000 0.772 22 P CB 0.380 32.137 31.700 0.094 0.000 0.855 23 N N -1.361 117.368 118.700 0.049 0.000 2.735 23 N HA -0.148 4.592 4.740 -0.001 0.000 0.248 23 N C -0.022 175.517 175.510 0.049 0.000 1.083 23 N CA 1.723 54.794 53.050 0.035 0.000 0.703 23 N CB -2.209 36.292 38.487 0.024 0.000 1.005 23 N HN 0.694 nan 8.380 nan 0.000 0.550 24 T N -6.329 108.268 114.554 0.072 0.000 2.754 24 T HA 0.693 5.042 4.350 -0.001 0.000 0.296 24 T C 0.590 175.342 174.700 0.086 0.000 1.205 24 T CA -0.079 62.072 62.100 0.085 0.000 1.009 24 T CB 1.866 70.809 68.868 0.126 0.000 1.368 24 T HN 0.167 nan 8.240 nan 0.000 0.509 25 T N -1.644 112.966 114.554 0.093 0.000 3.252 25 T HA 0.346 4.696 4.350 -0.001 0.000 0.286 25 T C 0.531 175.301 174.700 0.117 0.000 1.013 25 T CA 0.216 62.372 62.100 0.093 0.000 0.914 25 T CB -0.688 68.229 68.868 0.082 0.000 1.131 25 T HN 1.088 nan 8.240 nan 0.000 0.529 26 T N 1.103 115.741 114.554 0.140 0.000 2.767 26 T HA 0.619 4.969 4.350 -0.001 0.000 0.288 26 T C 0.136 174.875 174.700 0.065 0.000 0.963 26 T CA -0.833 61.346 62.100 0.132 0.000 1.019 26 T CB 0.472 69.433 68.868 0.155 0.000 0.923 26 T HN 0.330 nan 8.240 nan 0.000 0.468 27 L N 3.654 124.850 121.223 -0.044 0.000 2.490 27 L HA 0.193 4.533 4.340 -0.001 0.000 0.274 27 L C 1.175 177.915 176.870 -0.217 0.000 1.201 27 L CA -0.303 54.510 54.840 -0.045 0.000 0.869 27 L CB 0.339 42.495 42.059 0.162 0.000 1.123 27 L HN 0.664 nan 8.230 nan 0.000 0.484 28 K N 3.107 123.272 120.400 -0.392 0.000 2.484 28 K HA -0.009 4.311 4.320 -0.001 0.000 0.280 28 K C -0.409 176.154 176.600 -0.062 0.000 1.013 28 K CA 0.232 56.067 56.287 -0.754 0.000 1.029 28 K CB 0.105 32.086 32.500 -0.864 0.000 0.902 28 K HN 0.617 nan 8.250 nan 0.000 0.481 29 N N 0.390 119.108 118.700 0.030 0.000 2.455 29 N HA 0.183 4.923 4.740 -0.001 0.000 0.278 29 N C -0.377 175.153 175.510 0.032 0.000 1.291 29 N CA -1.043 52.054 53.050 0.077 0.000 0.780 29 N CB 1.078 39.617 38.487 0.087 0.000 1.520 29 N HN 0.163 nan 8.380 nan 0.000 0.486 30 K N -0.772 119.510 120.400 -0.197 0.000 2.362 30 K HA -0.042 4.278 4.320 -0.001 0.000 0.200 30 K C 0.337 176.834 176.600 -0.171 0.000 1.046 30 K CA 1.106 57.269 56.287 -0.207 0.000 0.952 30 K CB -0.321 31.985 32.500 -0.324 0.000 0.753 30 K HN 0.482 nan 8.250 nan 0.000 0.466 31 Y N -0.019 120.349 120.300 0.112 0.000 2.457 31 Y HA 0.064 4.613 4.550 -0.001 0.000 0.292 31 Y C 1.634 177.592 175.900 0.097 0.000 1.125 31 Y CA 0.560 58.720 58.100 0.100 0.000 1.254 31 Y CB -0.320 38.214 38.460 0.123 0.000 1.012 31 Y HN 0.177 nan 8.280 nan 0.000 0.555 32 G N 0.949 109.897 108.800 0.247 0.000 2.198 32 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.257 32 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.257 32 G C -0.162 174.785 174.900 0.078 0.000 1.042 32 G CA 0.101 45.303 45.100 0.169 0.000 0.791 32 G HN 0.357 nan 8.290 nan 0.000 0.502 33 I N 0.067 120.728 120.570 0.152 0.000 2.306 33 I HA 0.252 4.422 4.170 -0.001 0.000 0.288 33 I C 1.380 177.467 176.117 -0.049 0.000 1.036 33 I CA -0.650 60.699 61.300 0.082 0.000 1.221 33 I CB 1.227 39.358 38.000 0.219 0.000 1.385 33 I HN 0.043 nan 8.210 nan 0.000 0.472 34 K N 3.310 123.550 120.400 -0.266 0.000 2.305 34 K HA -0.032 4.287 4.320 -0.001 0.000 0.199 34 K C 0.718 177.279 176.600 -0.065 0.000 1.047 34 K CA 0.320 56.382 56.287 -0.376 0.000 0.976 34 K CB -0.088 32.122 32.500 -0.484 0.000 0.765 34 K HN 0.497 nan 8.250 nan 0.000 0.474 35 N N 1.673 120.372 118.700 -0.001 0.000 2.468 35 N HA -0.037 4.702 4.740 -0.001 0.000 0.265 35 N C 0.913 176.511 175.510 0.147 0.000 1.199 35 N CA -0.185 52.900 53.050 0.058 0.000 0.928 35 N CB 0.593 39.107 38.487 0.046 0.000 1.059 35 N HN 0.033 nan 8.380 nan 0.000 0.467 36 L N 3.909 125.221 121.223 0.149 0.000 1.955 36 L HA -0.237 4.103 4.340 -0.001 0.000 0.213 36 L C 1.547 178.561 176.870 0.239 0.000 1.072 36 L CA 1.356 56.331 54.840 0.224 0.000 0.755 36 L CB -0.330 41.829 42.059 0.168 0.000 0.888 36 L HN 0.721 nan 8.230 nan 0.000 0.432 37 N N 0.177 118.961 118.700 0.140 0.000 2.120 37 N HA -0.164 4.575 4.740 -0.001 0.000 0.188 37 N C 1.755 177.305 175.510 0.067 0.000 1.024 37 N CA 1.486 54.591 53.050 0.091 0.000 0.852 37 N CB -0.463 38.058 38.487 0.056 0.000 1.003 37 N HN 0.434 nan 8.380 nan 0.000 0.424 38 A N 1.040 123.907 122.820 0.078 0.000 1.908 38 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 38 A C 2.109 179.728 177.584 0.058 0.000 1.181 38 A CA 1.259 53.323 52.037 0.046 0.000 0.627 38 A CB -1.004 18.025 19.000 0.050 0.000 0.818 38 A HN 0.327 nan 8.150 nan 0.000 0.445 39 F N 0.693 120.654 119.950 0.019 0.000 2.102 39 F HA -0.130 4.396 4.527 -0.001 0.000 0.298 39 F C 1.827 177.645 175.800 0.031 0.000 1.105 39 F CA 1.729 59.758 58.000 0.049 0.000 1.239 39 F CB -0.510 38.581 39.000 0.153 0.000 0.991 39 F HN 0.136 nan 8.300 nan 0.000 0.474 40 L N 0.190 121.215 121.223 -0.331 0.000 2.083 40 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 40 L C 2.576 179.276 176.870 -0.284 0.000 1.083 40 L CA 1.869 56.461 54.840 -0.414 0.000 0.752 40 L CB -0.861 41.135 42.059 -0.104 0.000 0.899 40 L HN 0.307 nan 8.230 nan 0.000 0.433 41 E N 0.263 120.356 120.200 -0.179 0.000 2.031 41 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 41 E C 2.272 178.759 176.600 -0.189 0.000 0.994 41 E CA 1.013 57.330 56.400 -0.139 0.000 0.800 41 E CB 0.141 29.782 29.700 -0.099 0.000 0.752 41 E HN 0.127 nan 8.360 nan 0.000 0.447 42 K N 0.792 121.027 120.400 -0.276 0.000 2.032 42 K HA -0.163 4.157 4.320 -0.001 0.000 0.209 42 K C 2.316 178.681 176.600 -0.390 0.000 1.048 42 K CA 1.227 57.268 56.287 -0.410 0.000 0.927 42 K CB -1.054 31.056 32.500 -0.649 0.000 0.712 42 K HN 0.322 nan 8.250 nan 0.000 0.441 43 C N 0.514 119.561 119.300 -0.421 0.000 2.413 43 C HA -0.081 4.379 4.460 -0.001 0.000 0.276 43 C C 3.057 177.944 174.990 -0.172 0.000 1.248 43 C CA 1.830 60.681 59.018 -0.278 0.000 1.742 43 C CB -1.010 26.378 27.740 -0.586 0.000 2.017 43 C HN 0.569 nan 8.230 nan 0.000 0.481 44 S N -1.306 114.292 115.700 -0.171 0.000 2.368 44 S HA -0.238 4.232 4.470 -0.001 0.000 0.224 44 S C 1.814 176.366 174.600 -0.081 0.000 1.029 44 S CA 1.938 60.075 58.200 -0.105 0.000 0.988 44 S CB -0.778 62.374 63.200 -0.081 0.000 0.838 44 S HN 0.898 nan 8.310 nan 0.000 0.462 45 H N 0.679 119.658 119.070 -0.151 0.000 2.319 45 H HA -0.082 4.473 4.556 -0.001 0.000 0.299 45 H C 1.678 176.933 175.328 -0.122 0.000 1.092 45 H CA 2.388 58.359 56.048 -0.128 0.000 1.302 45 H CB -0.326 29.354 29.762 -0.137 0.000 1.373 45 H HN 0.379 nan 8.280 nan 0.000 0.497 46 D N -1.073 119.320 120.400 -0.010 0.000 2.103 46 D HA -0.130 4.509 4.640 -0.001 0.000 0.199 46 D C 2.386 178.591 176.300 -0.158 0.000 0.978 46 D CA 2.149 56.126 54.000 -0.039 0.000 0.829 46 D CB -0.701 40.133 40.800 0.056 0.000 0.981 46 D HN 0.617 nan 8.370 nan 0.000 0.464 47 T N -1.067 113.360 114.554 -0.212 0.000 2.881 47 T HA -0.075 4.274 4.350 -0.001 0.000 0.270 47 T C 2.032 176.577 174.700 -0.258 0.000 1.068 47 T CA 1.328 63.228 62.100 -0.333 0.000 1.131 47 T CB -0.405 68.209 68.868 -0.423 0.000 0.871 47 T HN 0.099 nan 8.240 nan 0.000 0.479 48 A N 2.311 125.005 122.820 -0.210 0.000 1.858 48 A HA -0.059 4.260 4.320 -0.001 0.000 0.216 48 A C 2.460 179.930 177.584 -0.191 0.000 1.190 48 A CA 1.650 53.574 52.037 -0.189 0.000 0.617 48 A CB -0.627 18.252 19.000 -0.202 0.000 0.827 48 A HN 0.543 nan 8.150 nan 0.000 0.443 49 K N -0.381 119.885 120.400 -0.224 0.000 2.063 49 K HA -0.116 4.204 4.320 -0.001 0.000 0.208 49 K C 2.313 178.827 176.600 -0.144 0.000 1.048 49 K CA 1.187 57.367 56.287 -0.179 0.000 0.928 49 K CB -0.357 32.042 32.500 -0.169 0.000 0.713 49 K HN 0.453 nan 8.250 nan 0.000 0.442 50 A N 1.347 124.066 122.820 -0.170 0.000 1.908 50 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 50 A C 2.142 179.630 177.584 -0.161 0.000 1.181 50 A CA 1.398 53.328 52.037 -0.178 0.000 0.627 50 A CB -0.379 18.468 19.000 -0.256 0.000 0.818 50 A HN 0.157 nan 8.150 nan 0.000 0.445 51 M N -0.975 118.527 119.600 -0.163 0.000 2.065 51 M HA -0.155 4.325 4.480 -0.001 0.000 0.259 51 M C 2.149 178.405 176.300 -0.073 0.000 1.069 51 M CA 1.523 56.754 55.300 -0.115 0.000 1.110 51 M CB -1.081 31.458 32.600 -0.101 0.000 1.328 51 M HN 0.369 nan 8.290 nan 0.000 0.405 52 I N 1.206 121.730 120.570 -0.077 0.000 2.194 52 I HA -0.332 3.837 4.170 -0.001 0.000 0.246 52 I C 2.067 178.158 176.117 -0.043 0.000 1.093 52 I CA 1.464 62.731 61.300 -0.055 0.000 1.355 52 I CB -0.878 37.084 38.000 -0.064 0.000 1.046 52 I HN 0.329 nan 8.210 nan 0.000 0.413 53 N N 0.050 118.717 118.700 -0.055 0.000 2.106 53 N HA -0.084 4.656 4.740 -0.001 0.000 0.188 53 N C 2.027 177.521 175.510 -0.026 0.000 1.029 53 N CA 1.088 54.114 53.050 -0.041 0.000 0.848 53 N CB -0.516 37.940 38.487 -0.051 0.000 1.007 53 N HN 0.295 nan 8.380 nan 0.000 0.423 54 L N 1.092 122.291 121.223 -0.040 0.000 2.012 54 L HA -0.127 4.212 4.340 -0.001 0.000 0.210 54 L C 2.355 179.239 176.870 0.024 0.000 1.073 54 L CA 1.180 56.010 54.840 -0.016 0.000 0.748 54 L CB -0.195 41.832 42.059 -0.054 0.000 0.891 54 L HN 0.151 nan 8.230 nan 0.000 0.431 55 R N -0.484 120.026 120.500 0.016 0.000 2.170 55 R HA -0.171 4.168 4.340 -0.001 0.000 0.242 55 R C 2.038 178.358 176.300 0.033 0.000 1.145 55 R CA 0.985 57.107 56.100 0.036 0.000 0.984 55 R CB -0.200 30.114 30.300 0.025 0.000 0.869 55 R HN 0.429 nan 8.270 nan 0.000 0.455 56 E N 1.134 121.346 120.200 0.020 0.000 2.107 56 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 56 E C 0.592 177.207 176.600 0.025 0.000 0.982 56 E CA 0.590 56.999 56.400 0.016 0.000 0.809 56 E CB -0.107 29.596 29.700 0.006 0.000 0.756 56 E HN 0.564 nan 8.360 nan 0.000 0.459 57 E N 1.157 121.382 120.200 0.041 0.000 2.404 57 E HA 0.134 4.484 4.350 -0.001 0.000 0.261 57 E C -0.391 176.236 176.600 0.045 0.000 1.074 57 E CA -0.234 56.196 56.400 0.050 0.000 0.917 57 E CB 0.640 30.391 29.700 0.085 0.000 0.965 57 E HN -0.301 nan 8.360 nan 0.000 0.433 58 S N 1.647 117.360 115.700 0.021 0.000 2.573 58 S HA 0.090 4.560 4.470 -0.001 0.000 0.277 58 S C 0.394 174.981 174.600 -0.021 0.000 1.346 58 S CA -0.534 57.662 58.200 -0.007 0.000 1.034 58 S CB 0.176 63.356 63.200 -0.033 0.000 0.879 58 S HN 0.355 nan 8.310 nan 0.000 0.528 59 L N 3.694 124.888 121.223 -0.048 0.000 2.417 59 L HA 0.363 4.703 4.340 -0.001 0.000 0.268 59 L C -1.617 175.086 176.870 -0.279 0.000 1.158 59 L CA -1.587 53.177 54.840 -0.127 0.000 0.819 59 L CB -0.187 41.854 42.059 -0.029 0.000 1.112 59 L HN 0.451 nan 8.230 nan 0.000 0.458 60 P HA 0.157 nan 4.420 nan 0.000 0.281 60 P C -0.065 176.935 177.300 -0.501 0.000 1.264 60 P CA -0.683 62.057 63.100 -0.600 0.000 0.824 60 P CB 0.928 32.032 31.700 -0.993 0.000 1.092 61 E N 0.572 120.535 120.200 -0.396 0.000 2.077 61 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 61 E C -0.342 175.928 176.600 -0.550 0.000 0.989 61 E CA 1.259 57.380 56.400 -0.465 0.000 0.800 61 E CB -0.460 28.920 29.700 -0.533 0.000 0.746 61 E HN 0.459 nan 8.360 nan 0.000 0.452 62 Y N -0.714 119.448 120.300 -0.229 0.000 2.446 62 Y HA 0.417 4.967 4.550 -0.001 0.000 0.345 62 Y C -0.760 174.954 175.900 -0.311 0.000 0.984 62 Y CA -1.330 56.691 58.100 -0.133 0.000 1.058 62 Y CB 1.438 39.864 38.460 -0.056 0.000 1.220 62 Y HN -0.139 nan 8.280 nan 0.000 0.455 63 F N 3.649 123.651 119.950 0.087 0.000 2.308 63 F HA 0.345 4.872 4.527 -0.000 0.000 0.370 63 F C -0.510 175.457 175.800 0.279 0.000 1.100 63 F CA -0.628 57.411 58.000 0.064 0.000 1.108 63 F CB 0.536 39.502 39.000 -0.058 0.000 1.293 63 F HN 0.530 nan 8.300 nan 0.000 0.478 64 D N -1.303 119.370 120.400 0.455 0.000 2.652 64 D HA 0.187 4.826 4.640 -0.001 0.000 0.285 64 D C 0.856 177.380 176.300 0.374 0.000 1.173 64 D CA -0.559 53.653 54.000 0.353 0.000 0.981 64 D CB 0.419 41.331 40.800 0.186 0.000 1.440 64 D HN 0.220 nan 8.370 nan 0.000 0.485 65 T N -3.085 111.595 114.554 0.209 0.000 2.881 65 T HA -0.072 4.277 4.350 -0.001 0.000 0.270 65 T C 1.888 176.703 174.700 0.193 0.000 1.068 65 T CA 1.420 63.611 62.100 0.152 0.000 1.131 65 T CB -0.678 68.222 68.868 0.053 0.000 0.871 65 T HN 0.565 nan 8.240 nan 0.000 0.479 66 A N 0.556 123.487 122.820 0.185 0.000 1.908 66 A HA -0.059 4.261 4.320 -0.001 0.000 0.218 66 A C 2.167 179.912 177.584 0.269 0.000 1.181 66 A CA 1.657 53.800 52.037 0.177 0.000 0.627 66 A CB -1.187 17.889 19.000 0.126 0.000 0.818 66 A HN 0.625 nan 8.150 nan 0.000 0.445 67 Y N -0.218 120.198 120.300 0.192 0.000 2.286 67 Y HA -0.006 4.544 4.550 -0.001 0.000 0.293 67 Y C 1.993 178.123 175.900 0.383 0.000 1.124 67 Y CA 1.091 59.325 58.100 0.223 0.000 1.178 67 Y CB -0.283 38.235 38.460 0.097 0.000 1.010 67 Y HN 0.236 nan 8.280 nan 0.000 0.536 68 L N -1.008 120.484 121.223 0.447 0.000 2.042 68 L HA -0.325 4.015 4.340 -0.001 0.000 0.210 68 L C 2.243 179.287 176.870 0.290 0.000 1.076 68 L CA 2.040 57.077 54.840 0.328 0.000 0.749 68 L CB -0.683 41.458 42.059 0.137 0.000 0.893 68 L HN 0.399 nan 8.230 nan 0.000 0.432 69 C N -1.396 118.102 119.300 0.330 0.000 2.457 69 C HA -0.154 4.305 4.460 -0.001 0.000 0.278 69 C C 2.590 177.671 174.990 0.152 0.000 1.309 69 C CA 0.778 59.987 59.018 0.319 0.000 1.735 69 C CB -1.141 26.757 27.740 0.264 0.000 1.992 69 C HN 0.662 nan 8.230 nan 0.000 0.493 70 H N 1.025 120.121 119.070 0.043 0.000 2.319 70 H HA -0.098 4.458 4.556 -0.001 0.000 0.299 70 H C 1.904 177.184 175.328 -0.080 0.000 1.092 70 H CA 1.962 58.001 56.048 -0.015 0.000 1.302 70 H CB -0.350 29.413 29.762 0.002 0.000 1.373 70 H HN 0.432 nan 8.280 nan 0.000 0.497 71 I N -0.142 120.301 120.570 -0.212 0.000 2.163 71 I HA -0.353 3.817 4.170 -0.001 0.000 0.243 71 I C 2.631 178.624 176.117 -0.207 0.000 1.085 71 I CA 1.743 62.887 61.300 -0.260 0.000 1.347 71 I CB -0.548 37.344 38.000 -0.179 0.000 1.044 71 I HN 0.480 nan 8.210 nan 0.000 0.408 72 H N 0.816 119.739 119.070 -0.246 0.000 2.321 72 H HA -0.196 4.360 4.556 -0.000 0.000 0.300 72 H C 2.216 177.480 175.328 -0.106 0.000 1.087 72 H CA 1.739 57.632 56.048 -0.258 0.000 1.319 72 H CB -0.031 29.219 29.762 -0.853 0.000 1.379 72 H HN 0.327 nan 8.280 nan 0.000 0.501 73 Q N 0.463 120.274 119.800 0.018 0.000 2.061 73 Q HA -0.159 4.181 4.340 -0.001 0.000 0.204 73 Q C 2.094 178.022 176.000 -0.120 0.000 0.984 73 Q CA 1.440 57.240 55.803 -0.004 0.000 0.846 73 Q CB 0.065 28.791 28.738 -0.020 0.000 0.902 73 Q HN 0.548 nan 8.270 nan 0.000 0.421 74 Q N -0.107 119.533 119.800 -0.268 0.000 2.172 74 Q HA -0.001 4.339 4.340 -0.001 0.000 0.200 74 Q C 2.277 178.103 176.000 -0.291 0.000 0.964 74 Q CA 0.596 56.226 55.803 -0.289 0.000 0.855 74 Q CB -0.020 28.474 28.738 -0.407 0.000 0.918 74 Q HN 0.416 nan 8.270 nan 0.000 0.444 75 L N -1.173 119.821 121.223 -0.381 0.000 2.217 75 L HA -0.048 4.291 4.340 -0.001 0.000 0.211 75 L C 0.856 177.213 176.870 -0.855 0.000 1.107 75 L CA 0.781 55.240 54.840 -0.635 0.000 0.783 75 L CB 0.009 41.565 42.059 -0.839 0.000 0.919 75 L HN 0.090 nan 8.230 nan 0.000 0.442 76 F N -0.976 118.788 119.950 -0.310 0.000 2.735 76 F HA 0.115 4.642 4.527 -0.000 0.000 0.308 76 F C 1.754 177.406 175.800 -0.247 0.000 1.112 76 F CA -0.534 57.283 58.000 -0.306 0.000 1.235 76 F CB -0.034 38.769 39.000 -0.328 0.000 1.027 76 F HN -0.080 nan 8.300 nan 0.000 0.528 77 K N -0.488 119.863 120.400 -0.080 0.000 2.103 77 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 77 K C 0.983 177.528 176.600 -0.091 0.000 1.048 77 K CA 1.843 58.093 56.287 -0.062 0.000 0.930 77 K CB -0.227 32.237 32.500 -0.059 0.000 0.716 77 K HN 0.036 nan 8.250 nan 0.000 0.444 78 N N -0.123 118.507 118.700 -0.117 0.000 2.398 78 N HA 0.022 4.762 4.740 -0.001 0.000 0.188 78 N C 0.511 175.808 175.510 -0.356 0.000 1.122 78 N CA 0.863 53.827 53.050 -0.142 0.000 0.866 78 N CB 0.699 39.168 38.487 -0.030 0.000 0.970 78 N HN 0.342 nan 8.380 nan 0.000 0.462 79 T N -1.128 113.202 114.554 -0.374 0.000 3.114 79 T HA 0.294 4.644 4.350 -0.001 0.000 0.240 79 T C 0.235 174.521 174.700 -0.690 0.000 0.983 79 T CA 0.204 61.927 62.100 -0.629 0.000 1.151 79 T CB 0.380 68.945 68.868 -0.505 0.000 0.974 79 T HN -0.051 nan 8.240 nan 0.000 0.442 80 F N 1.596 121.365 119.950 -0.301 0.000 2.469 80 F HA 0.433 4.960 4.527 -0.000 0.000 0.332 80 F C 1.313 176.832 175.800 -0.470 0.000 1.103 80 F CA -1.018 56.620 58.000 -0.602 0.000 0.979 80 F CB 1.884 40.031 39.000 -1.423 0.000 1.137 80 F HN -0.033 nan 8.300 nan 0.000 0.463 81 E N 2.521 122.641 120.200 -0.133 0.000 2.110 81 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 81 E C 1.141 177.673 176.600 -0.113 0.000 0.988 81 E CA 1.287 57.706 56.400 0.032 0.000 0.804 81 E CB -0.009 29.878 29.700 0.312 0.000 0.745 81 E HN 0.708 nan 8.360 nan 0.000 0.458 82 W N -0.131 120.860 121.300 -0.515 0.000 3.391 82 W HA 0.562 5.222 4.660 -0.000 0.000 0.372 82 W C 1.202 177.701 176.519 -0.033 0.000 1.171 82 W CA 0.085 56.885 57.345 -0.908 0.000 1.862 82 W CB -0.492 27.984 29.460 -1.639 0.000 1.048 82 W HN -0.084 nan 8.180 nan 0.000 0.726 83 A N 2.795 125.621 122.820 0.009 0.000 1.882 83 A HA -0.220 4.099 4.320 -0.001 0.000 0.220 83 A C 2.320 180.112 177.584 0.346 0.000 1.253 83 A CA 3.026 55.158 52.037 0.159 0.000 0.664 83 A CB -1.555 17.511 19.000 0.109 0.000 0.838 83 A HN 0.438 nan 8.150 nan 0.000 0.460 84 G N -2.718 106.206 108.800 0.207 0.000 2.598 84 G HA2 0.176 4.136 3.960 -0.001 0.000 0.215 84 G HA3 0.176 4.136 3.960 -0.001 0.000 0.215 84 G C 0.389 175.308 174.900 0.031 0.000 1.131 84 G CA 0.324 45.444 45.100 0.032 0.000 0.785 84 G HN 0.496 nan 8.290 nan 0.000 0.539 85 Y N -0.245 120.186 120.300 0.218 0.000 2.320 85 Y HA 0.501 5.050 4.550 -0.001 0.000 0.324 85 Y C 0.744 176.689 175.900 0.075 0.000 1.190 85 Y CA -1.020 57.161 58.100 0.136 0.000 1.215 85 Y CB 1.225 39.744 38.460 0.099 0.000 1.221 85 Y HN -0.180 nan 8.280 nan 0.000 0.486 86 L N 3.510 124.737 121.223 0.006 0.000 2.418 86 L HA 0.306 4.646 4.340 -0.001 0.000 0.265 86 L C 1.649 178.392 176.870 -0.212 0.000 1.143 86 L CA -0.457 54.233 54.840 -0.249 0.000 0.809 86 L CB 0.904 42.800 42.059 -0.271 0.000 1.124 86 L HN 0.746 nan 8.230 nan 0.000 0.456 87 R N 1.439 121.805 120.500 -0.224 0.000 2.237 87 R HA -0.129 4.211 4.340 -0.001 0.000 0.219 87 R C 1.599 177.853 176.300 -0.078 0.000 1.080 87 R CA 1.269 57.250 56.100 -0.199 0.000 0.995 87 R CB -0.404 29.736 30.300 -0.266 0.000 0.875 87 R HN 0.832 nan 8.270 nan 0.000 0.462 88 H N 0.268 119.279 119.070 -0.099 0.000 2.512 88 H HA 0.151 4.707 4.556 -0.000 0.000 0.279 88 H C 0.379 175.689 175.328 -0.030 0.000 0.999 88 H CA -0.256 55.755 56.048 -0.060 0.000 1.283 88 H CB 0.028 29.750 29.762 -0.067 0.000 1.421 88 H HN 0.051 nan 8.280 nan 0.000 0.554 89 I N 4.494 124.781 120.570 -0.472 0.000 2.436 89 I HA 0.148 4.318 4.170 -0.001 0.000 0.289 89 I C -2.181 173.867 176.117 -0.115 0.000 1.083 89 I CA -2.401 58.743 61.300 -0.261 0.000 1.372 89 I CB 0.661 38.542 38.000 -0.198 0.000 1.408 89 I HN 0.012 nan 8.210 nan 0.000 0.516 90 P HA 0.124 nan 4.420 nan 0.000 0.271 90 P C -0.816 176.408 177.300 -0.127 0.000 1.216 90 P CA 0.044 63.083 63.100 -0.102 0.000 0.771 90 P CB 0.305 31.946 31.700 -0.099 0.000 0.864 91 F N 2.517 122.259 119.950 -0.348 0.000 2.460 91 F HA 0.352 4.878 4.527 -0.001 0.000 0.341 91 F C -0.367 175.153 175.800 -0.467 0.000 1.130 91 F CA -0.308 57.414 58.000 -0.464 0.000 0.962 91 F CB 1.181 39.849 39.000 -0.552 0.000 1.171 91 F HN 0.073 nan 8.300 nan 0.000 0.436 92 T N 7.023 120.989 114.554 -0.980 0.000 2.749 92 T HA 0.314 4.664 4.350 -0.001 0.000 0.295 92 T C -0.175 174.015 174.700 -0.849 0.000 0.936 92 T CA 0.006 61.702 62.100 -0.675 0.000 1.060 92 T CB 0.011 68.607 68.868 -0.454 0.000 0.904 92 T HN 0.295 nan 8.240 nan 0.000 0.500 93 F N 1.152 120.935 119.950 -0.279 0.000 2.440 93 F HA 0.382 4.909 4.527 -0.001 0.000 0.323 93 F C 1.748 177.488 175.800 -0.101 0.000 1.192 93 F CA -0.690 57.278 58.000 -0.053 0.000 1.252 93 F CB 0.390 39.416 39.000 0.044 0.000 1.214 93 F HN 0.638 nan 8.300 nan 0.000 0.578 94 A N 0.598 123.534 122.820 0.193 0.000 2.067 94 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 94 A C 1.705 179.332 177.584 0.072 0.000 1.158 94 A CA 1.524 53.613 52.037 0.088 0.000 0.661 94 A CB -0.986 18.075 19.000 0.101 0.000 0.801 94 A HN 0.806 nan 8.150 nan 0.000 0.452 95 D N -2.168 118.294 120.400 0.102 0.000 2.371 95 D HA 0.223 4.863 4.640 -0.001 0.000 0.221 95 D C 1.250 177.552 176.300 0.004 0.000 0.986 95 D CA 1.262 55.289 54.000 0.044 0.000 0.899 95 D CB -0.404 40.409 40.800 0.022 0.000 0.902 95 D HN 0.723 nan 8.370 nan 0.000 0.530 96 G N -0.396 108.401 108.800 -0.006 0.000 2.284 96 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.216 96 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.216 96 G C 0.576 175.411 174.900 -0.109 0.000 1.009 96 G CA 0.310 45.376 45.100 -0.057 0.000 0.625 96 G HN 0.808 nan 8.290 nan 0.000 0.501 97 T N -0.314 114.162 114.554 -0.130 0.000 2.828 97 T HA 0.578 4.928 4.350 -0.001 0.000 0.290 97 T C 0.270 174.855 174.700 -0.190 0.000 1.019 97 T CA 0.954 62.863 62.100 -0.319 0.000 1.031 97 T CB 1.888 70.432 68.868 -0.540 0.000 1.001 97 T HN 1.601 nan 8.240 nan 0.000 0.531 98 T N -1.482 112.886 114.554 -0.310 0.000 2.893 98 T HA 0.712 5.061 4.350 -0.001 0.000 0.293 98 T C -0.813 173.800 174.700 -0.145 0.000 1.027 98 T CA -0.610 61.382 62.100 -0.180 0.000 0.988 98 T CB 1.394 70.135 68.868 -0.211 0.000 1.043 98 T HN 1.228 nan 8.240 nan 0.000 0.461 99 A N 1.921 124.623 122.820 -0.197 0.000 2.413 99 A HA 1.066 5.386 4.320 -0.001 0.000 0.307 99 A C -0.469 176.862 177.584 -0.422 0.000 1.087 99 A CA -0.599 51.192 52.037 -0.411 0.000 0.750 99 A CB 1.522 19.969 19.000 -0.923 0.000 1.296 99 A HN 1.987 nan 8.150 nan 0.000 0.423 100 A N 0.662 123.329 122.820 -0.255 0.000 2.594 100 A HA 0.700 5.019 4.320 -0.001 0.000 0.296 100 A C -1.080 176.576 177.584 0.120 0.000 1.061 100 A CA -0.065 51.960 52.037 -0.019 0.000 0.689 100 A CB 1.043 20.018 19.000 -0.042 0.000 1.280 100 A HN 1.472 nan 8.150 nan 0.000 0.406 101 M N 4.068 123.747 119.600 0.132 0.000 2.067 101 M HA 0.328 4.808 4.480 -0.001 0.000 0.214 101 M C -2.071 174.231 176.300 0.004 0.000 0.891 101 M CA -1.851 53.480 55.300 0.052 0.000 0.697 101 M CB 1.509 34.100 32.600 -0.015 0.000 1.616 101 M HN 0.495 nan 8.290 nan 0.000 0.354 102 P HA -0.151 nan 4.420 nan 0.000 0.215 102 P C -0.174 177.124 177.300 -0.004 0.000 1.153 102 P CA 1.306 64.419 63.100 0.023 0.000 0.853 102 P CB 0.142 31.857 31.700 0.025 0.000 0.788 103 E N -1.216 118.981 120.200 -0.004 0.000 2.133 103 E HA 0.256 4.605 4.350 -0.001 0.000 0.274 103 E C 0.737 177.331 176.600 -0.010 0.000 0.930 103 E CA -0.435 55.962 56.400 -0.005 0.000 0.770 103 E CB 1.015 30.712 29.700 -0.005 0.000 1.104 103 E HN -0.219 nan 8.360 nan 0.000 0.403 104 M N 3.915 123.515 119.600 0.000 0.000 2.236 104 M HA 0.057 4.536 4.480 -0.001 0.000 0.266 104 M C -0.342 175.964 176.300 0.010 0.000 1.070 104 M CA 1.037 56.331 55.300 -0.010 0.000 1.137 104 M CB 0.064 32.657 32.600 -0.012 0.000 1.378 104 M HN 0.492 nan 8.290 nan 0.000 0.426 105 K N 1.000 121.410 120.400 0.017 0.000 6.462 105 K HA -0.102 4.218 4.320 -0.001 0.000 0.732 105 K C -1.605 174.967 176.600 -0.046 0.000 2.476 105 K CA 0.576 56.850 56.287 -0.021 0.000 1.838 105 K CB -0.127 32.358 32.500 -0.024 0.000 2.513 105 K HN 0.393 nan 8.250 nan 0.000 0.198 106 R N 1.955 122.393 120.500 -0.104 0.000 2.836 106 R HA 0.457 4.796 4.340 -0.001 0.000 0.269 106 R C -0.516 175.642 176.300 -0.237 0.000 1.010 106 R CA -0.560 55.427 56.100 -0.188 0.000 0.930 106 R CB 1.505 31.650 30.300 -0.258 0.000 1.218 106 R HN 0.763 nan 8.270 nan 0.000 0.473 107 T N -0.191 114.147 114.554 -0.360 0.000 2.946 107 T HA 0.027 4.376 4.350 -0.001 0.000 0.311 107 T C 1.664 176.075 174.700 -0.481 0.000 1.063 107 T CA 0.942 62.774 62.100 -0.447 0.000 1.139 107 T CB 0.531 68.963 68.868 -0.726 0.000 0.994 107 T HN 0.618 nan 8.240 nan 0.000 0.547 108 G N 3.915 112.554 108.800 -0.268 0.000 2.442 108 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.219 108 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.219 108 G C 1.423 176.266 174.900 -0.095 0.000 1.141 108 G CA 0.909 45.931 45.100 -0.131 0.000 0.763 108 G HN 0.979 nan 8.290 nan 0.000 0.554 109 W N 0.760 122.040 121.300 -0.032 0.000 2.800 109 W HA 0.374 5.034 4.660 -0.000 0.000 0.249 109 W C 0.327 176.818 176.519 -0.047 0.000 1.294 109 W CA -0.363 56.961 57.345 -0.035 0.000 1.402 109 W CB -0.256 29.188 29.460 -0.027 0.000 1.126 109 W HN 0.026 nan 8.180 nan 0.000 0.652 110 K N 1.964 122.086 120.400 -0.464 0.000 2.126 110 K HA 0.054 4.373 4.320 -0.001 0.000 0.257 110 K C 0.452 176.909 176.600 -0.238 0.000 1.007 110 K CA -0.621 55.440 56.287 -0.377 0.000 0.928 110 K CB 0.600 32.733 32.500 -0.611 0.000 1.013 110 K HN -0.219 nan 8.250 nan 0.000 0.473 111 N N 1.088 119.658 118.700 -0.216 0.000 2.475 111 N HA 0.024 4.764 4.740 -0.001 0.000 0.267 111 N C -1.128 174.195 175.510 -0.311 0.000 1.169 111 N CA -0.116 52.807 53.050 -0.212 0.000 0.947 111 N CB 0.906 39.279 38.487 -0.191 0.000 1.061 111 N HN 0.565 nan 8.380 nan 0.000 0.466 112 A N 4.723 127.410 122.820 -0.221 0.000 2.409 112 A HA 0.282 4.602 4.320 -0.001 0.000 0.267 112 A C 0.126 177.591 177.584 -0.198 0.000 1.127 112 A CA -0.401 51.517 52.037 -0.198 0.000 0.795 112 A CB -0.208 18.732 19.000 -0.099 0.000 1.061 112 A HN 0.697 nan 8.150 nan 0.000 0.502 113 F N 1.379 121.265 119.950 -0.106 0.000 2.587 113 F HA 0.239 4.766 4.527 -0.000 0.000 0.327 113 F C 1.512 177.269 175.800 -0.071 0.000 1.232 113 F CA 0.737 58.682 58.000 -0.092 0.000 1.353 113 F CB 0.634 39.557 39.000 -0.127 0.000 1.156 113 F HN 0.714 nan 8.300 nan 0.000 0.599 114 A N 1.821 124.746 122.820 0.176 0.000 2.477 114 A HA 0.406 4.726 4.320 -0.001 0.000 0.246 114 A C -0.674 176.922 177.584 0.019 0.000 1.078 114 A CA -0.269 51.799 52.037 0.050 0.000 0.770 114 A CB -0.337 18.669 19.000 0.009 0.000 1.011 114 A HN 0.503 nan 8.150 nan 0.000 0.494 115 I N 2.841 123.403 120.570 -0.012 0.000 2.330 115 I HA 0.508 4.677 4.170 -0.001 0.000 0.289 115 I C 1.263 177.346 176.117 -0.057 0.000 1.001 115 I CA 1.112 62.398 61.300 -0.024 0.000 1.193 115 I CB 0.799 38.788 38.000 -0.018 0.000 1.345 115 I HN 1.110 nan 8.210 nan 0.000 0.461 116 G N 5.002 113.760 108.800 -0.070 0.000 2.793 116 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.334 116 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.334 116 G C 1.038 175.811 174.900 -0.212 0.000 1.186 116 G CA 0.727 45.765 45.100 -0.104 0.000 0.960 116 G HN 0.522 nan 8.290 nan 0.000 0.562 117 D N 1.335 121.645 120.400 -0.149 0.000 2.178 117 D HA -0.035 4.605 4.640 -0.001 0.000 0.201 117 D C 2.320 178.527 176.300 -0.155 0.000 0.980 117 D CA 1.474 55.379 54.000 -0.158 0.000 0.842 117 D CB -0.334 40.413 40.800 -0.087 0.000 0.948 117 D HN 0.762 nan 8.370 nan 0.000 0.472 118 E N 0.409 120.539 120.200 -0.117 0.000 2.209 118 E HA -0.146 4.204 4.350 -0.001 0.000 0.196 118 E C 2.296 178.828 176.600 -0.113 0.000 0.993 118 E CA 0.377 56.723 56.400 -0.090 0.000 0.819 118 E CB -0.040 29.626 29.700 -0.058 0.000 0.745 118 E HN 0.371 nan 8.360 nan 0.000 0.477 119 I N 0.782 121.247 120.570 -0.174 0.000 2.179 119 I HA -0.326 3.843 4.170 -0.001 0.000 0.242 119 I C 2.755 178.759 176.117 -0.189 0.000 1.088 119 I CA 1.385 62.569 61.300 -0.194 0.000 1.357 119 I CB -0.217 37.616 38.000 -0.279 0.000 1.051 119 I HN 0.121 nan 8.210 nan 0.000 0.409 120 Q N 0.900 120.555 119.800 -0.241 0.000 2.083 120 Q HA -0.201 4.139 4.340 -0.001 0.000 0.198 120 Q C 2.046 177.992 176.000 -0.090 0.000 0.969 120 Q CA 1.345 57.056 55.803 -0.153 0.000 0.838 120 Q CB 0.104 28.747 28.738 -0.158 0.000 0.900 120 Q HN 0.447 nan 8.270 nan 0.000 0.436 121 E N -0.637 119.511 120.200 -0.087 0.000 2.085 121 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 121 E C 1.828 178.404 176.600 -0.041 0.000 0.994 121 E CA 1.049 57.417 56.400 -0.054 0.000 0.801 121 E CB -0.239 29.431 29.700 -0.051 0.000 0.743 121 E HN 0.566 nan 8.360 nan 0.000 0.453 122 G N 0.803 109.574 108.800 -0.049 0.000 2.403 122 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.216 122 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.216 122 G C 1.551 176.434 174.900 -0.028 0.000 1.154 122 G CA 0.193 45.273 45.100 -0.033 0.000 0.784 122 G HN 0.076 nan 8.290 nan 0.000 0.538 123 L N -0.169 121.026 121.223 -0.047 0.000 2.141 123 L HA -0.077 4.263 4.340 -0.001 0.000 0.209 123 L C 3.108 179.973 176.870 -0.009 0.000 1.094 123 L CA 0.882 55.699 54.840 -0.038 0.000 0.763 123 L CB -0.318 41.705 42.059 -0.059 0.000 0.908 123 L HN 0.271 nan 8.230 nan 0.000 0.437 124 Q N -0.265 119.528 119.800 -0.012 0.000 2.020 124 Q HA -0.223 4.116 4.340 -0.001 0.000 0.202 124 Q C 2.360 178.368 176.000 0.013 0.000 0.982 124 Q CA 1.605 57.408 55.803 0.000 0.000 0.838 124 Q CB -0.094 28.639 28.738 -0.008 0.000 0.899 124 Q HN 0.360 nan 8.270 nan 0.000 0.423 125 R N 0.266 120.771 120.500 0.009 0.000 2.105 125 R HA -0.134 4.206 4.340 -0.001 0.000 0.239 125 R C 2.263 178.586 176.300 0.038 0.000 1.135 125 R CA 1.074 57.186 56.100 0.020 0.000 0.967 125 R CB -0.300 30.008 30.300 0.014 0.000 0.861 125 R HN 0.226 nan 8.270 nan 0.000 0.442 126 L N 0.364 121.610 121.223 0.037 0.000 2.012 126 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 126 L C 1.684 178.609 176.870 0.092 0.000 1.073 126 L CA 1.339 56.216 54.840 0.061 0.000 0.748 126 L CB -0.418 41.662 42.059 0.034 0.000 0.891 126 L HN 0.169 nan 8.230 nan 0.000 0.431 127 D N -0.893 119.556 120.400 0.082 0.000 2.117 127 D HA -0.195 4.444 4.640 -0.001 0.000 0.198 127 D C 2.077 178.429 176.300 0.087 0.000 0.982 127 D CA 0.849 54.910 54.000 0.103 0.000 0.828 127 D CB -0.162 40.681 40.800 0.072 0.000 0.967 127 D HN 0.179 nan 8.370 nan 0.000 0.464 128 Q N 0.567 120.403 119.800 0.059 0.000 2.014 128 Q HA -0.186 4.154 4.340 -0.001 0.000 0.207 128 Q C 2.081 178.118 176.000 0.063 0.000 0.993 128 Q CA 3.143 58.976 55.803 0.050 0.000 0.850 128 Q CB -0.861 27.897 28.738 0.035 0.000 0.916 128 Q HN 0.406 nan 8.270 nan 0.000 0.417 129 T N -1.580 113.014 114.554 0.068 0.000 2.821 129 T HA -0.086 4.264 4.350 -0.001 0.000 0.267 129 T C 1.950 176.704 174.700 0.089 0.000 1.046 129 T CA 1.254 63.396 62.100 0.070 0.000 1.139 129 T CB -0.439 68.469 68.868 0.067 0.000 0.871 129 T HN 0.279 nan 8.240 nan 0.000 0.454 130 L N 0.927 122.219 121.223 0.114 0.000 2.017 130 L HA 0.024 4.363 4.340 -0.001 0.000 0.208 130 L C 3.352 180.304 176.870 0.138 0.000 1.073 130 L CA 1.367 56.290 54.840 0.138 0.000 0.745 130 L CB -0.768 41.407 42.059 0.194 0.000 0.894 130 L HN 0.402 nan 8.230 nan 0.000 0.432 131 A N -0.295 122.606 122.820 0.135 0.000 1.933 131 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 131 A C 2.103 179.749 177.584 0.104 0.000 1.175 131 A CA 1.651 53.769 52.037 0.133 0.000 0.628 131 A CB -0.434 18.630 19.000 0.106 0.000 0.814 131 A HN 0.461 nan 8.150 nan 0.000 0.444 132 E N -0.382 119.869 120.200 0.084 0.000 2.204 132 E HA -0.105 4.245 4.350 -0.001 0.000 0.194 132 E C 0.925 177.567 176.600 0.069 0.000 0.989 132 E CA 0.987 57.428 56.400 0.068 0.000 0.824 132 E CB -0.029 29.704 29.700 0.055 0.000 0.756 132 E HN 0.532 nan 8.360 nan 0.000 0.477 133 K N 0.766 121.214 120.400 0.079 0.000 2.498 133 K HA 0.111 4.431 4.320 -0.001 0.000 0.207 133 K C -0.468 176.185 176.600 0.088 0.000 1.033 133 K CA -0.180 56.154 56.287 0.078 0.000 1.138 133 K CB 0.482 33.026 32.500 0.075 0.000 0.860 133 K HN -0.019 nan 8.250 nan 0.000 0.490 134 N N 2.503 121.258 118.700 0.092 0.000 2.714 134 N HA -0.210 4.530 4.740 -0.001 0.000 0.252 134 N C -0.905 174.661 175.510 0.093 0.000 1.014 134 N CA 0.870 53.975 53.050 0.092 0.000 0.735 134 N CB -1.687 36.844 38.487 0.073 0.000 0.924 134 N HN 0.384 nan 8.380 nan 0.000 0.540 135 N N -0.770 117.991 118.700 0.101 0.000 2.708 135 N HA -0.245 4.495 4.740 -0.001 0.000 0.249 135 N C 0.063 175.615 175.510 0.070 0.000 1.097 135 N CA 1.195 54.271 53.050 0.043 0.000 0.710 135 N CB -1.419 37.072 38.487 0.007 0.000 1.032 135 N HN 0.722 nan 8.380 nan 0.000 0.551 136 L N -2.390 118.910 121.223 0.129 0.000 3.737 136 L HA -0.374 3.965 4.340 -0.001 0.000 0.418 136 L C 1.682 178.716 176.870 0.274 0.000 1.216 136 L CA 0.922 55.896 54.840 0.222 0.000 0.915 136 L CB -1.849 40.381 42.059 0.284 0.000 1.834 136 L HN 0.428 nan 8.230 nan 0.000 0.943 137 Q N 0.964 120.854 119.800 0.151 0.000 1.922 137 Q HA -0.029 4.311 4.340 -0.001 0.000 0.201 137 Q C 1.706 177.768 176.000 0.104 0.000 0.979 137 Q CA 1.476 57.337 55.803 0.097 0.000 0.841 137 Q CB -0.092 28.674 28.738 0.046 0.000 0.903 137 Q HN 0.641 nan 8.270 nan 0.000 0.431 138 G N 0.839 109.691 108.800 0.086 0.000 3.090 138 G HA2 0.344 4.304 3.960 -0.001 0.000 0.259 138 G HA3 0.344 4.304 3.960 -0.001 0.000 0.259 138 G C -0.802 174.163 174.900 0.109 0.000 0.797 138 G CA 0.092 45.236 45.100 0.074 0.000 2.032 138 G HN -0.089 nan 8.290 nan 0.000 0.614 139 L N 0.166 121.496 121.223 0.177 0.000 2.350 139 L HA 0.541 4.881 4.340 -0.001 0.000 0.260 139 L C 0.691 177.719 176.870 0.264 0.000 1.015 139 L CA -0.762 54.199 54.840 0.202 0.000 0.821 139 L CB 2.091 44.296 42.059 0.243 0.000 1.370 139 L HN 0.208 nan 8.230 nan 0.000 0.416 140 T N -2.720 111.931 114.554 0.162 0.000 2.816 140 T HA 0.349 4.699 4.350 -0.001 0.000 0.282 140 T C 1.213 175.899 174.700 -0.023 0.000 0.993 140 T CA -0.504 61.676 62.100 0.133 0.000 0.994 140 T CB 0.872 69.780 68.868 0.067 0.000 1.025 140 T HN 0.496 nan 8.240 nan 0.000 0.529 141 R N 0.590 121.015 120.500 -0.125 0.000 2.094 141 R HA -0.145 4.195 4.340 -0.001 0.000 0.239 141 R C 2.521 178.798 176.300 -0.039 0.000 1.137 141 R CA 2.163 58.104 56.100 -0.265 0.000 0.943 141 R CB -0.452 29.789 30.300 -0.098 0.000 0.850 141 R HN 0.802 nan 8.270 nan 0.000 0.433 142 E N 0.114 120.311 120.200 -0.005 0.000 2.049 142 E HA -0.263 4.087 4.350 -0.001 0.000 0.198 142 E C 1.976 178.586 176.600 0.016 0.000 1.007 142 E CA 1.549 57.955 56.400 0.010 0.000 0.809 142 E CB -0.090 29.609 29.700 -0.002 0.000 0.749 142 E HN 0.229 nan 8.360 nan 0.000 0.450 143 E N 0.556 120.772 120.200 0.027 0.000 2.077 143 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 143 E C 1.702 178.336 176.600 0.057 0.000 0.989 143 E CA 1.099 57.522 56.400 0.039 0.000 0.800 143 E CB -0.345 29.390 29.700 0.059 0.000 0.746 143 E HN 0.266 nan 8.360 nan 0.000 0.452 144 F N 1.161 121.067 119.950 -0.073 0.000 2.051 144 F HA -0.182 4.345 4.527 -0.000 0.000 0.296 144 F C 1.882 177.685 175.800 0.004 0.000 1.122 144 F CA 1.935 59.903 58.000 -0.053 0.000 1.201 144 F CB -0.586 38.284 39.000 -0.217 0.000 0.978 144 F HN 0.031 nan 8.300 nan 0.000 0.472 145 N N 0.227 118.962 118.700 0.057 0.000 2.094 145 N HA -0.233 4.506 4.740 -0.001 0.000 0.191 145 N C 2.185 177.582 175.510 -0.188 0.000 1.023 145 N CA 1.544 54.599 53.050 0.008 0.000 0.857 145 N CB -1.037 37.547 38.487 0.162 0.000 1.013 145 N HN 0.386 nan 8.380 nan 0.000 0.426 146 S N 0.744 116.369 115.700 -0.125 0.000 2.365 146 S HA -0.139 4.331 4.470 -0.001 0.000 0.225 146 S C 1.619 176.126 174.600 -0.153 0.000 1.039 146 S CA 1.104 59.226 58.200 -0.130 0.000 1.033 146 S CB -0.030 63.129 63.200 -0.067 0.000 0.887 146 S HN 0.256 nan 8.310 nan 0.000 0.447 147 E N 0.890 120.998 120.200 -0.153 0.000 2.107 147 E HA 0.008 4.358 4.350 -0.001 0.000 0.191 147 E C 2.368 178.884 176.600 -0.139 0.000 0.982 147 E CA 1.037 57.363 56.400 -0.123 0.000 0.809 147 E CB -0.598 29.046 29.700 -0.093 0.000 0.756 147 E HN 0.598 nan 8.360 nan 0.000 0.459 148 A N 1.254 123.900 122.820 -0.291 0.000 1.930 148 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 148 A C 2.292 179.825 177.584 -0.084 0.000 1.175 148 A CA 0.762 52.732 52.037 -0.111 0.000 0.627 148 A CB -0.555 18.252 19.000 -0.323 0.000 0.815 148 A HN 0.133 nan 8.150 nan 0.000 0.443 149 I N -0.395 119.936 120.570 -0.398 0.000 2.226 149 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 149 I C 2.515 178.524 176.117 -0.180 0.000 1.100 149 I CA 1.543 62.500 61.300 -0.571 0.000 1.374 149 I CB -0.403 37.171 38.000 -0.710 0.000 1.057 149 I HN 0.444 nan 8.210 nan 0.000 0.413 150 E N 0.676 120.812 120.200 -0.106 0.000 2.070 150 E HA -0.244 4.105 4.350 -0.001 0.000 0.197 150 E C 2.317 178.953 176.600 0.059 0.000 1.004 150 E CA 1.346 57.734 56.400 -0.019 0.000 0.805 150 E CB -0.153 29.540 29.700 -0.013 0.000 0.744 150 E HN 0.482 nan 8.360 nan 0.000 0.451 151 L N -0.148 121.159 121.223 0.139 0.000 2.093 151 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 151 L C 2.408 179.470 176.870 0.321 0.000 1.085 151 L CA 0.712 55.721 54.840 0.283 0.000 0.755 151 L CB -0.365 41.972 42.059 0.463 0.000 0.904 151 L HN 0.122 nan 8.230 nan 0.000 0.435 152 F N 1.504 121.421 119.950 -0.056 0.000 2.069 152 F HA -0.258 4.268 4.527 -0.001 0.000 0.298 152 F C 2.441 178.197 175.800 -0.074 0.000 1.113 152 F CA 1.764 59.556 58.000 -0.347 0.000 1.214 152 F CB -0.223 38.452 39.000 -0.541 0.000 0.978 152 F HN 0.119 nan 8.300 nan 0.000 0.474 153 N N -0.293 118.484 118.700 0.128 0.000 2.223 153 N HA -0.177 4.563 4.740 -0.001 0.000 0.185 153 N C 2.109 177.630 175.510 0.020 0.000 1.016 153 N CA 1.332 54.427 53.050 0.076 0.000 0.863 153 N CB -0.719 37.808 38.487 0.067 0.000 0.983 153 N HN 0.307 nan 8.380 nan 0.000 0.429 154 S N 0.578 116.297 115.700 0.032 0.000 2.355 154 S HA -0.013 4.457 4.470 -0.001 0.000 0.222 154 S C 1.687 176.295 174.600 0.014 0.000 1.031 154 S CA 0.384 58.602 58.200 0.031 0.000 0.993 154 S CB -0.254 62.977 63.200 0.050 0.000 0.859 154 S HN 0.188 nan 8.310 nan 0.000 0.453 155 L N 2.188 123.411 121.223 -0.001 0.000 2.456 155 L HA 0.135 4.475 4.340 -0.001 0.000 0.224 155 L C 1.548 178.368 176.870 -0.083 0.000 1.148 155 L CA 1.346 56.161 54.840 -0.042 0.000 0.825 155 L CB -0.912 41.138 42.059 -0.015 0.000 0.937 155 L HN 0.242 nan 8.230 nan 0.000 0.450 156 N N -0.889 117.754 118.700 -0.095 0.000 2.290 156 N HA -0.163 4.576 4.740 -0.001 0.000 0.179 156 N C 1.759 177.389 175.510 0.200 0.000 1.016 156 N CA 1.111 54.149 53.050 -0.019 0.000 0.871 156 N CB 0.056 38.506 38.487 -0.061 0.000 0.987 156 N HN 0.583 nan 8.380 nan 0.000 0.431 157 Q N 0.243 120.135 119.800 0.153 0.000 2.137 157 Q HA 0.058 4.398 4.340 -0.001 0.000 0.198 157 Q C -0.070 176.101 176.000 0.286 0.000 0.960 157 Q CA 0.842 56.782 55.803 0.228 0.000 0.847 157 Q CB -0.357 28.424 28.738 0.072 0.000 0.915 157 Q HN 0.256 nan 8.270 nan 0.000 0.448 158 L N 2.120 123.419 121.223 0.126 0.000 2.455 158 L HA 0.132 4.472 4.340 -0.001 0.000 0.272 158 L C 0.417 177.319 176.870 0.053 0.000 1.174 158 L CA 0.114 54.987 54.840 0.055 0.000 0.869 158 L CB 0.331 42.370 42.059 -0.033 0.000 1.130 158 L HN 0.422 nan 8.230 nan 0.000 0.474 159 H N 5.087 124.044 119.070 -0.189 0.000 2.355 159 H HA 0.175 4.731 4.556 -0.000 0.000 0.232 159 H C -1.714 173.429 175.328 -0.308 0.000 1.422 159 H CA -1.717 54.120 56.048 -0.352 0.000 1.261 159 H CB 0.991 30.247 29.762 -0.843 0.000 1.595 159 H HN 0.456 nan 8.280 nan 0.000 0.529 160 P HA -0.214 nan 4.420 nan 0.000 0.217 160 P C 0.135 177.032 177.300 -0.673 0.000 1.158 160 P CA 1.304 64.072 63.100 -0.553 0.000 0.887 160 P CB 0.055 31.257 31.700 -0.830 0.000 0.792 161 F N -1.902 117.846 119.950 -0.336 0.000 2.399 161 F HA 0.434 4.961 4.527 -0.000 0.000 0.328 161 F C 2.071 177.602 175.800 -0.447 0.000 1.084 161 F CA -0.993 56.769 58.000 -0.396 0.000 1.053 161 F CB 0.297 38.992 39.000 -0.508 0.000 1.209 161 F HN -0.367 nan 8.300 nan 0.000 0.502 162 R N 0.793 121.010 120.500 -0.473 0.000 2.127 162 R HA -0.069 4.271 4.340 -0.001 0.000 0.238 162 R C -0.248 175.778 176.300 -0.457 0.000 1.134 162 R CA 1.610 57.228 56.100 -0.803 0.000 0.975 162 R CB -0.208 28.978 30.300 -1.856 0.000 0.865 162 R HN 0.723 nan 8.270 nan 0.000 0.447 163 E N -3.469 116.659 120.200 -0.119 0.000 2.407 163 E HA 0.459 4.809 4.350 -0.001 0.000 0.279 163 E C -0.519 176.098 176.600 0.029 0.000 1.012 163 E CA 0.111 56.512 56.400 0.001 0.000 0.800 163 E CB 1.429 31.125 29.700 -0.007 0.000 1.276 163 E HN 0.141 nan 8.360 nan 0.000 0.452 164 G N 2.743 111.525 108.800 -0.030 0.000 2.137 164 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.237 164 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.237 164 G C 0.584 175.583 174.900 0.165 0.000 1.002 164 G CA 0.387 45.469 45.100 -0.030 0.000 0.702 164 G HN 0.478 nan 8.290 nan 0.000 0.515 165 N N 0.463 119.208 118.700 0.075 0.000 2.244 165 N HA -0.097 4.642 4.740 -0.001 0.000 0.183 165 N C 2.360 177.905 175.510 0.058 0.000 1.016 165 N CA 1.627 54.703 53.050 0.042 0.000 0.866 165 N CB -0.316 37.970 38.487 -0.334 0.000 0.980 165 N HN 0.571 nan 8.380 nan 0.000 0.430 166 G N 1.523 110.368 108.800 0.075 0.000 2.424 166 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.214 166 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.214 166 G C 1.705 176.650 174.900 0.076 0.000 1.202 166 G CA 0.266 45.414 45.100 0.079 0.000 0.793 166 G HN 0.239 nan 8.290 nan 0.000 0.534 167 R N 0.113 120.673 120.500 0.100 0.000 2.083 167 R HA -0.091 4.249 4.340 -0.001 0.000 0.237 167 R C 3.047 179.370 176.300 0.038 0.000 1.137 167 R CA 1.946 58.074 56.100 0.047 0.000 0.951 167 R CB -0.748 29.557 30.300 0.009 0.000 0.851 167 R HN 0.549 nan 8.270 nan 0.000 0.434 168 T N -1.677 112.922 114.554 0.075 0.000 2.821 168 T HA -0.196 4.153 4.350 -0.001 0.000 0.267 168 T C 1.927 176.720 174.700 0.155 0.000 1.046 168 T CA 1.133 63.273 62.100 0.067 0.000 1.139 168 T CB -0.096 68.793 68.868 0.035 0.000 0.871 168 T HN 0.273 nan 8.240 nan 0.000 0.454 169 Q N 0.391 120.281 119.800 0.150 0.000 2.167 169 Q HA -0.046 4.294 4.340 -0.001 0.000 0.202 169 Q C 2.476 178.677 176.000 0.335 0.000 0.970 169 Q CA 1.012 56.938 55.803 0.206 0.000 0.855 169 Q CB 0.001 28.759 28.738 0.033 0.000 0.911 169 Q HN 0.525 nan 8.270 nan 0.000 0.438 170 R N -0.254 120.310 120.500 0.106 0.000 2.127 170 R HA 0.082 4.421 4.340 -0.001 0.000 0.217 170 R C 2.261 178.600 176.300 0.066 0.000 1.074 170 R CA 0.479 56.468 56.100 -0.184 0.000 0.991 170 R CB -0.041 29.981 30.300 -0.464 0.000 0.895 170 R HN 0.265 nan 8.270 nan 0.000 0.450 171 L N -0.016 121.295 121.223 0.147 0.000 2.056 171 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 171 L C 1.963 179.016 176.870 0.305 0.000 1.078 171 L CA 1.232 56.185 54.840 0.187 0.000 0.749 171 L CB -0.215 41.896 42.059 0.087 0.000 0.901 171 L HN 0.167 nan 8.230 nan 0.000 0.433 172 F N 0.236 120.304 119.950 0.196 0.000 2.043 172 F HA -0.353 4.174 4.527 -0.001 0.000 0.297 172 F C 2.013 177.995 175.800 0.302 0.000 1.121 172 F CA 2.116 60.270 58.000 0.256 0.000 1.199 172 F CB -0.424 38.681 39.000 0.174 0.000 0.968 172 F HN -0.034 nan 8.300 nan 0.000 0.478 173 F N 0.533 120.855 119.950 0.619 0.000 2.259 173 F HA -0.091 4.436 4.527 -0.001 0.000 0.298 173 F C 2.465 178.541 175.800 0.460 0.000 1.088 173 F CA 1.532 59.872 58.000 0.566 0.000 1.358 173 F CB -0.679 38.732 39.000 0.685 0.000 1.040 173 F HN 0.087 nan 8.300 nan 0.000 0.505 174 E N 0.493 121.050 120.200 0.596 0.000 2.077 174 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 174 E C 1.760 178.527 176.600 0.279 0.000 0.989 174 E CA 1.693 58.356 56.400 0.438 0.000 0.800 174 E CB -0.199 29.739 29.700 0.398 0.000 0.746 174 E HN 0.505 nan 8.360 nan 0.000 0.452 175 N N 0.377 119.240 118.700 0.272 0.000 2.171 175 N HA -0.116 4.624 4.740 -0.001 0.000 0.184 175 N C 1.898 177.501 175.510 0.155 0.000 1.021 175 N CA 0.503 53.705 53.050 0.253 0.000 0.854 175 N CB -0.077 38.640 38.487 0.384 0.000 0.994 175 N HN 0.156 nan 8.380 nan 0.000 0.426 176 L N 1.506 122.707 121.223 -0.036 0.000 2.081 176 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 176 L C 2.137 178.966 176.870 -0.070 0.000 1.080 176 L CA 1.647 56.190 54.840 -0.495 0.000 0.754 176 L CB -0.918 40.864 42.059 -0.461 0.000 0.893 176 L HN 0.134 nan 8.230 nan 0.000 0.433 177 A N -0.016 122.900 122.820 0.160 0.000 1.873 177 A HA -0.217 4.102 4.320 -0.001 0.000 0.215 177 A C 2.267 179.780 177.584 -0.119 0.000 1.186 177 A CA 1.563 53.592 52.037 -0.014 0.000 0.616 177 A CB -0.377 18.688 19.000 0.109 0.000 0.823 177 A HN 0.430 nan 8.150 nan 0.000 0.442 178 K N -0.152 120.237 120.400 -0.018 0.000 2.044 178 K HA -0.148 4.171 4.320 -0.001 0.000 0.210 178 K C 2.309 178.874 176.600 -0.058 0.000 1.049 178 K CA 1.335 57.604 56.287 -0.031 0.000 0.927 178 K CB -0.393 32.124 32.500 0.029 0.000 0.713 178 K HN 0.440 nan 8.250 nan 0.000 0.443 179 A N 1.424 124.233 122.820 -0.019 0.000 1.908 179 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 179 A C 2.262 179.798 177.584 -0.080 0.000 1.181 179 A CA 1.928 53.958 52.037 -0.012 0.000 0.627 179 A CB -0.667 18.382 19.000 0.081 0.000 0.818 179 A HN 0.363 nan 8.150 nan 0.000 0.445 180 A N -1.685 121.058 122.820 -0.129 0.000 2.235 180 A HA 0.400 4.720 4.320 -0.001 0.000 0.208 180 A C 1.660 179.056 177.584 -0.313 0.000 1.172 180 A CA 1.189 53.143 52.037 -0.137 0.000 0.786 180 A CB -1.110 17.849 19.000 -0.067 0.000 0.804 180 A HN 2.011 nan 8.150 nan 0.000 0.479 181 G N -0.960 107.629 108.800 -0.352 0.000 2.171 181 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.238 181 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.238 181 G C -0.099 174.327 174.900 -0.789 0.000 1.039 181 G CA 0.351 45.160 45.100 -0.485 0.000 0.759 181 G HN 0.732 nan 8.290 nan 0.000 0.501 182 H N -1.098 117.795 119.070 -0.294 0.000 2.943 182 H HA 0.540 5.096 4.556 -0.001 0.000 0.323 182 H C -0.178 175.024 175.328 -0.210 0.000 1.296 182 H CA -0.537 55.331 56.048 -0.301 0.000 1.155 182 H CB 1.025 30.456 29.762 -0.551 0.000 1.882 182 H HN 0.362 nan 8.280 nan 0.000 0.553 183 Q N 0.727 120.525 119.800 -0.003 0.000 2.345 183 Q HA 0.569 4.909 4.340 -0.001 0.000 0.268 183 Q C -0.660 175.313 176.000 -0.046 0.000 1.054 183 Q CA -0.704 55.084 55.803 -0.025 0.000 0.835 183 Q CB 2.655 31.374 28.738 -0.033 0.000 1.339 183 Q HN 0.299 nan 8.270 nan 0.000 0.447 184 L N 2.548 123.731 121.223 -0.067 0.000 2.470 184 L HA 0.296 4.636 4.340 -0.001 0.000 0.256 184 L C -0.575 176.121 176.870 -0.290 0.000 1.357 184 L CA -0.272 54.395 54.840 -0.288 0.000 0.902 184 L CB 0.924 42.825 42.059 -0.262 0.000 1.121 184 L HN 0.649 nan 8.230 nan 0.000 0.507 185 N N 0.763 119.324 118.700 -0.232 0.000 2.744 185 N HA 0.067 4.807 4.740 -0.001 0.000 0.290 185 N C 0.918 176.340 175.510 -0.148 0.000 1.206 185 N CA -0.103 52.879 53.050 -0.114 0.000 1.119 185 N CB 0.249 38.692 38.487 -0.074 0.000 1.449 185 N HN 0.346 nan 8.380 nan 0.000 0.514 186 F N 0.500 120.426 119.950 -0.040 0.000 2.293 186 F HA -0.177 4.350 4.527 -0.001 0.000 0.300 186 F C 2.670 178.465 175.800 -0.009 0.000 1.086 186 F CA 0.716 58.691 58.000 -0.042 0.000 1.375 186 F CB -0.219 38.780 39.000 -0.003 0.000 1.045 186 F HN 0.479 nan 8.300 nan 0.000 0.516 187 S N 0.166 115.966 115.700 0.166 0.000 2.419 187 S HA -0.206 4.263 4.470 -0.001 0.000 0.235 187 S C 1.872 176.516 174.600 0.073 0.000 1.019 187 S CA 1.139 59.401 58.200 0.104 0.000 0.982 187 S CB -0.984 62.257 63.200 0.068 0.000 0.789 187 S HN 0.472 nan 8.310 nan 0.000 0.490 188 L N 0.582 121.832 121.223 0.046 0.000 2.291 188 L HA 0.171 4.511 4.340 -0.001 0.000 0.214 188 L C 0.451 177.345 176.870 0.040 0.000 1.120 188 L CA 0.178 55.038 54.840 0.033 0.000 0.799 188 L CB -0.389 41.668 42.059 -0.004 0.000 0.925 188 L HN 0.304 nan 8.230 nan 0.000 0.446 189 I N 1.063 121.664 120.570 0.052 0.000 2.416 189 I HA 0.033 4.203 4.170 -0.001 0.000 0.288 189 I C 0.960 177.131 176.117 0.090 0.000 1.051 189 I CA 0.144 61.482 61.300 0.063 0.000 1.375 189 I CB 0.867 38.928 38.000 0.101 0.000 1.407 189 I HN 0.128 nan 8.210 nan 0.000 0.516 190 T N 3.215 117.817 114.554 0.080 0.000 2.860 190 T HA 0.201 4.551 4.350 -0.001 0.000 0.299 190 T C 1.179 175.934 174.700 0.092 0.000 1.045 190 T CA -0.508 61.645 62.100 0.088 0.000 1.071 190 T CB 1.317 70.241 68.868 0.094 0.000 0.985 190 T HN 0.548 nan 8.240 nan 0.000 0.537 191 K N 0.350 120.803 120.400 0.089 0.000 2.063 191 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 191 K C 2.275 178.930 176.600 0.092 0.000 1.048 191 K CA 1.750 58.093 56.287 0.094 0.000 0.928 191 K CB -0.200 32.351 32.500 0.085 0.000 0.713 191 K HN 0.781 nan 8.250 nan 0.000 0.442 192 E N 1.276 121.523 120.200 0.079 0.000 2.058 192 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 192 E C 1.939 178.580 176.600 0.069 0.000 0.997 192 E CA 1.476 57.918 56.400 0.069 0.000 0.801 192 E CB -0.038 29.695 29.700 0.055 0.000 0.746 192 E HN 0.142 nan 8.360 nan 0.000 0.450 193 R N -0.801 119.737 120.500 0.064 0.000 2.081 193 R HA -0.094 4.246 4.340 -0.001 0.000 0.235 193 R C 2.260 178.609 176.300 0.082 0.000 1.131 193 R CA 1.641 57.772 56.100 0.052 0.000 0.960 193 R CB -0.163 30.151 30.300 0.024 0.000 0.856 193 R HN 0.265 nan 8.270 nan 0.000 0.436 194 M N 0.024 119.692 119.600 0.113 0.000 2.175 194 M HA -0.180 4.300 4.480 -0.001 0.000 0.264 194 M C 2.255 178.648 176.300 0.155 0.000 1.063 194 M CA 1.511 56.907 55.300 0.160 0.000 1.119 194 M CB -0.445 32.268 32.600 0.189 0.000 1.377 194 M HN 0.294 nan 8.290 nan 0.000 0.415 195 M N -0.416 119.260 119.600 0.127 0.000 2.086 195 M HA -0.190 4.290 4.480 -0.001 0.000 0.261 195 M C 1.900 178.261 176.300 0.101 0.000 1.067 195 M CA 1.511 56.880 55.300 0.115 0.000 1.116 195 M CB -0.061 32.599 32.600 0.101 0.000 1.348 195 M HN 0.027 nan 8.290 nan 0.000 0.407 196 V N 0.238 120.205 119.914 0.088 0.000 2.307 196 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 196 V C 2.556 178.700 176.094 0.084 0.000 1.045 196 V CA 1.907 64.252 62.300 0.075 0.000 1.024 196 V CB -1.481 30.378 31.823 0.060 0.000 0.651 196 V HN 0.629 nan 8.190 nan 0.000 0.449 197 A N -0.579 122.299 122.820 0.097 0.000 1.933 197 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 197 A C 2.477 180.138 177.584 0.128 0.000 1.175 197 A CA 2.173 54.275 52.037 0.109 0.000 0.628 197 A CB -0.563 18.512 19.000 0.124 0.000 0.814 197 A HN 0.496 nan 8.150 nan 0.000 0.444 198 S N -0.585 115.206 115.700 0.151 0.000 2.357 198 S HA -0.089 4.381 4.470 -0.001 0.000 0.221 198 S C 1.901 176.560 174.600 0.098 0.000 1.031 198 S CA 1.272 59.566 58.200 0.157 0.000 0.982 198 S CB -0.363 62.947 63.200 0.184 0.000 0.853 198 S HN 0.331 nan 8.310 nan 0.000 0.458 199 V N 2.271 122.235 119.914 0.083 0.000 2.407 199 V HA -0.211 3.909 4.120 -0.001 0.000 0.248 199 V C 2.632 178.755 176.094 0.048 0.000 1.055 199 V CA 1.653 63.986 62.300 0.055 0.000 1.049 199 V CB -1.230 30.628 31.823 0.059 0.000 0.662 199 V HN 0.523 nan 8.190 nan 0.000 0.455 200 A N -0.079 122.776 122.820 0.058 0.000 1.883 200 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 200 A C 2.386 179.993 177.584 0.040 0.000 1.186 200 A CA 2.385 54.451 52.037 0.049 0.000 0.624 200 A CB -0.729 18.304 19.000 0.056 0.000 0.822 200 A HN 0.360 nan 8.150 nan 0.000 0.444 201 V N -0.511 119.431 119.914 0.046 0.000 2.379 201 V HA -0.162 3.958 4.120 -0.001 0.000 0.245 201 V C 2.991 179.096 176.094 0.018 0.000 1.044 201 V CA 1.885 64.206 62.300 0.034 0.000 1.036 201 V CB -1.176 30.678 31.823 0.051 0.000 0.664 201 V HN 0.627 nan 8.190 nan 0.000 0.453 202 A N 0.954 123.781 122.820 0.012 0.000 1.872 202 A HA -0.190 4.129 4.320 -0.001 0.000 0.214 202 A C 2.234 179.804 177.584 -0.024 0.000 1.187 202 A CA 1.691 53.712 52.037 -0.026 0.000 0.614 202 A CB -0.363 18.599 19.000 -0.063 0.000 0.826 202 A HN 0.749 nan 8.150 nan 0.000 0.442 203 E N -0.816 119.385 120.200 0.001 0.000 2.060 203 E HA -0.074 4.276 4.350 -0.001 0.000 0.189 203 E C 1.069 177.686 176.600 0.029 0.000 0.974 203 E CA 1.213 57.628 56.400 0.023 0.000 0.808 203 E CB -0.209 29.523 29.700 0.054 0.000 0.768 203 E HN 0.432 nan 8.360 nan 0.000 0.453 204 N N 0.066 118.781 118.700 0.025 0.000 2.220 204 N HA 0.118 4.858 4.740 -0.001 0.000 0.195 204 N C 0.560 176.078 175.510 0.014 0.000 1.123 204 N CA 0.813 53.876 53.050 0.021 0.000 0.874 204 N CB 1.285 39.786 38.487 0.024 0.000 0.995 204 N HN 0.373 nan 8.380 nan 0.000 0.498 205 G N 1.771 110.578 108.800 0.011 0.000 2.273 205 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.280 205 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.280 205 G C -0.714 174.190 174.900 0.008 0.000 1.047 205 G CA 0.426 45.530 45.100 0.007 0.000 0.869 205 G HN 0.407 nan 8.290 nan 0.000 0.502 206 D N -0.438 119.971 120.400 0.014 0.000 2.381 206 D HA 0.486 5.126 4.640 -0.001 0.000 0.235 206 D C 1.426 177.737 176.300 0.018 0.000 1.068 206 D CA -0.860 53.150 54.000 0.016 0.000 0.832 206 D CB 0.745 41.558 40.800 0.022 0.000 1.101 206 D HN 0.054 nan 8.370 nan 0.000 0.515 207 L N 2.801 124.028 121.223 0.007 0.000 2.592 207 L HA 0.177 4.517 4.340 -0.001 0.000 0.227 207 L C 1.835 178.713 176.870 0.014 0.000 1.127 207 L CA -0.059 54.779 54.840 -0.003 0.000 0.884 207 L CB -0.046 41.995 42.059 -0.031 0.000 1.065 207 L HN 0.451 nan 8.230 nan 0.000 0.457 208 E N 1.263 121.479 120.200 0.027 0.000 2.068 208 E HA -0.248 4.102 4.350 -0.001 0.000 0.207 208 E C -0.632 176.024 176.600 0.093 0.000 1.032 208 E CA 1.872 58.299 56.400 0.046 0.000 0.839 208 E CB -0.921 28.804 29.700 0.042 0.000 0.758 208 E HN 0.453 nan 8.360 nan 0.000 0.457 209 P HA -0.095 nan 4.420 nan 0.000 0.218 209 P C 1.314 178.688 177.300 0.124 0.000 1.152 209 P CA 1.047 64.227 63.100 0.132 0.000 0.826 209 P CB 0.051 31.807 31.700 0.094 0.000 0.790 210 M N -0.608 119.044 119.600 0.087 0.000 2.175 210 M HA -0.144 4.335 4.480 -0.001 0.000 0.264 210 M C 2.057 178.395 176.300 0.063 0.000 1.063 210 M CA 1.843 57.185 55.300 0.072 0.000 1.119 210 M CB -1.282 31.315 32.600 -0.005 0.000 1.377 210 M HN 0.041 nan 8.290 nan 0.000 0.415 211 Q N -1.353 118.466 119.800 0.031 0.000 2.084 211 Q HA -0.222 4.118 4.340 -0.001 0.000 0.202 211 Q C 2.089 178.184 176.000 0.159 0.000 0.978 211 Q CA 1.424 57.249 55.803 0.037 0.000 0.844 211 Q CB -0.338 28.405 28.738 0.008 0.000 0.898 211 Q HN 0.480 nan 8.270 nan 0.000 0.426 212 H N 0.902 120.003 119.070 0.051 0.000 2.353 212 H HA -0.101 4.454 4.556 -0.000 0.000 0.300 212 H C 1.865 177.230 175.328 0.062 0.000 1.090 212 H CA 1.418 57.500 56.048 0.057 0.000 1.327 212 H CB -0.346 29.450 29.762 0.056 0.000 1.383 212 H HN 0.254 nan 8.280 nan 0.000 0.508 213 L N -0.793 120.520 121.223 0.150 0.000 1.976 213 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 213 L C 2.276 179.180 176.870 0.057 0.000 1.071 213 L CA 1.622 56.490 54.840 0.048 0.000 0.746 213 L CB -0.613 41.502 42.059 0.092 0.000 0.890 213 L HN 0.163 nan 8.230 nan 0.000 0.432 214 F N 0.177 120.062 119.950 -0.108 0.000 2.250 214 F HA -0.265 4.262 4.527 -0.000 0.000 0.301 214 F C 2.529 178.282 175.800 -0.079 0.000 1.077 214 F CA 1.239 59.152 58.000 -0.145 0.000 1.348 214 F CB -0.073 38.855 39.000 -0.120 0.000 1.040 214 F HN 0.310 nan 8.300 nan 0.000 0.509 215 E N 0.923 121.221 120.200 0.162 0.000 2.015 215 E HA -0.195 4.155 4.350 -0.001 0.000 0.191 215 E C 1.633 178.269 176.600 0.060 0.000 0.991 215 E CA 1.954 58.420 56.400 0.111 0.000 0.802 215 E CB -0.456 29.323 29.700 0.131 0.000 0.759 215 E HN 0.189 nan 8.360 nan 0.000 0.447 216 D N -0.108 120.337 120.400 0.075 0.000 2.182 216 D HA -0.139 4.501 4.640 -0.001 0.000 0.201 216 D C 1.574 177.840 176.300 -0.057 0.000 0.986 216 D CA 0.870 54.883 54.000 0.021 0.000 0.847 216 D CB -0.067 40.735 40.800 0.004 0.000 0.942 216 D HN 0.272 nan 8.370 nan 0.000 0.467 217 I N 0.179 120.670 120.570 -0.132 0.000 3.059 217 I HA -0.046 4.123 4.170 -0.001 0.000 0.270 217 I C 2.022 178.022 176.117 -0.195 0.000 1.238 217 I CA 0.726 61.884 61.300 -0.236 0.000 1.478 217 I CB -0.723 36.981 38.000 -0.494 0.000 1.097 217 I HN -0.023 nan 8.210 nan 0.000 0.455 218 S N -0.517 115.114 115.700 -0.116 0.000 2.545 218 S HA 0.110 4.579 4.470 -0.001 0.000 0.232 218 S C 1.017 175.608 174.600 -0.014 0.000 1.070 218 S CA -0.237 57.929 58.200 -0.057 0.000 0.923 218 S CB -0.211 62.987 63.200 -0.003 0.000 0.806 218 S HN 0.318 nan 8.310 nan 0.000 0.506 219 N N 3.857 122.557 118.700 -0.001 0.000 2.416 219 N HA 0.258 4.997 4.740 -0.001 0.000 0.265 219 N C -2.070 173.443 175.510 0.006 0.000 1.195 219 N CA -1.803 51.256 53.050 0.015 0.000 0.943 219 N CB 1.192 39.697 38.487 0.030 0.000 1.115 219 N HN 0.021 nan 8.380 nan 0.000 0.481 220 P HA -0.138 nan 4.420 nan 0.000 0.216 220 P C 0.850 178.151 177.300 0.002 0.000 1.150 220 P CA 1.156 64.256 63.100 0.000 0.000 0.843 220 P CB 0.409 32.112 31.700 0.005 0.000 0.787 221 E N -0.226 119.982 120.200 0.014 0.000 2.150 221 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 221 E C 1.703 178.307 176.600 0.008 0.000 0.985 221 E CA 1.320 57.729 56.400 0.016 0.000 0.814 221 E CB -0.395 29.329 29.700 0.039 0.000 0.752 221 E HN 0.174 nan 8.360 nan 0.000 0.466 222 K N -0.468 119.939 120.400 0.012 0.000 2.186 222 K HA 0.088 4.408 4.320 -0.001 0.000 0.202 222 K C 2.079 178.670 176.600 -0.016 0.000 1.052 222 K CA 0.669 56.958 56.287 0.004 0.000 0.965 222 K CB 0.085 32.599 32.500 0.025 0.000 0.746 222 K HN 0.157 nan 8.250 nan 0.000 0.457 223 I N 2.085 122.644 120.570 -0.019 0.000 2.226 223 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 223 I C 2.569 178.673 176.117 -0.022 0.000 1.100 223 I CA 1.287 62.570 61.300 -0.028 0.000 1.374 223 I CB -0.324 37.657 38.000 -0.032 0.000 1.057 223 I HN 0.181 nan 8.210 nan 0.000 0.413 224 R N 1.577 122.065 120.500 -0.020 0.000 2.127 224 R HA -0.172 4.168 4.340 -0.001 0.000 0.238 224 R C 2.063 178.351 176.300 -0.019 0.000 1.134 224 R CA 1.463 57.551 56.100 -0.020 0.000 0.975 224 R CB -0.811 29.477 30.300 -0.020 0.000 0.865 224 R HN 0.339 nan 8.270 nan 0.000 0.447 225 L N 0.758 121.964 121.223 -0.028 0.000 2.044 225 L HA -0.079 4.261 4.340 -0.001 0.000 0.205 225 L C 2.663 179.526 176.870 -0.011 0.000 1.075 225 L CA 1.023 55.838 54.840 -0.040 0.000 0.747 225 L CB -0.426 41.583 42.059 -0.083 0.000 0.903 225 L HN 0.153 nan 8.230 nan 0.000 0.435 226 L N -0.225 120.991 121.223 -0.012 0.000 2.017 226 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 226 L C 2.698 179.615 176.870 0.078 0.000 1.073 226 L CA 1.455 56.311 54.840 0.026 0.000 0.745 226 L CB -0.414 41.642 42.059 -0.005 0.000 0.894 226 L HN 0.203 nan 8.230 nan 0.000 0.432 227 K N -0.311 120.111 120.400 0.037 0.000 2.074 227 K HA -0.285 4.035 4.320 -0.001 0.000 0.209 227 K C 2.038 178.674 176.600 0.060 0.000 1.048 227 K CA 1.860 58.168 56.287 0.036 0.000 0.926 227 K CB -0.195 32.304 32.500 -0.001 0.000 0.713 227 K HN 0.334 nan 8.250 nan 0.000 0.444 228 E N 0.250 120.482 120.200 0.054 0.000 2.051 228 E HA -0.215 4.135 4.350 -0.001 0.000 0.192 228 E C 1.921 178.577 176.600 0.094 0.000 0.991 228 E CA 1.094 57.534 56.400 0.066 0.000 0.799 228 E CB -0.116 29.610 29.700 0.042 0.000 0.748 228 E HN 0.250 nan 8.360 nan 0.000 0.449 229 F N 0.986 120.906 119.950 -0.049 0.000 2.134 229 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 229 F C 2.206 177.963 175.800 -0.073 0.000 1.097 229 F CA 1.457 59.405 58.000 -0.087 0.000 1.264 229 F CB -0.080 38.849 39.000 -0.119 0.000 1.001 229 F HN 0.060 nan 8.300 nan 0.000 0.479 230 M N -0.743 118.881 119.600 0.039 0.000 2.132 230 M HA -0.199 4.281 4.480 -0.001 0.000 0.263 230 M C 2.296 178.543 176.300 -0.088 0.000 1.065 230 M CA 1.861 57.136 55.300 -0.042 0.000 1.122 230 M CB -1.879 30.758 32.600 0.062 0.000 1.365 230 M HN 0.322 nan 8.290 nan 0.000 0.411 231 H N 1.079 120.087 119.070 -0.104 0.000 2.387 231 H HA -0.100 4.455 4.556 -0.001 0.000 0.299 231 H C 1.733 176.976 175.328 -0.141 0.000 1.090 231 H CA 2.508 58.496 56.048 -0.099 0.000 1.332 231 H CB -0.071 29.652 29.762 -0.066 0.000 1.386 231 H HN 0.430 nan 8.280 nan 0.000 0.516 232 T N -1.436 112.982 114.554 -0.227 0.000 3.072 232 T HA -0.067 4.283 4.350 -0.001 0.000 0.266 232 T C 1.622 176.102 174.700 -0.366 0.000 1.127 232 T CA 0.805 62.724 62.100 -0.302 0.000 1.107 232 T CB -0.114 68.615 68.868 -0.233 0.000 0.910 232 T HN 0.207 nan 8.240 nan 0.000 0.513 233 M N 0.852 120.212 119.600 -0.401 0.000 2.619 233 M HA 0.306 4.786 4.480 -0.001 0.000 0.251 233 M C 0.958 177.112 176.300 -0.243 0.000 1.106 233 M CA 0.118 55.213 55.300 -0.342 0.000 1.086 233 M CB -1.057 31.335 32.600 -0.346 0.000 1.465 233 M HN 0.335 nan 8.290 nan 0.000 0.506 234 K N 1.100 121.336 120.400 -0.274 0.000 2.149 234 K HA -0.013 4.307 4.320 -0.001 0.000 0.245 234 K C 0.407 176.885 176.600 -0.204 0.000 1.024 234 K CA 0.068 56.214 56.287 -0.236 0.000 0.899 234 K CB 0.438 32.750 32.500 -0.314 0.000 1.038 234 K HN 0.102 nan 8.250 nan 0.000 0.496 235 N N -0.035 118.575 118.700 -0.150 0.000 2.498 235 N HA -0.286 4.454 4.740 -0.001 0.000 0.240 235 N C 0.549 175.994 175.510 -0.109 0.000 1.263 235 N CA 1.684 54.667 53.050 -0.113 0.000 0.758 235 N CB -0.808 37.615 38.487 -0.106 0.000 1.173 235 N HN 0.768 nan 8.380 nan 0.000 0.575 236 T N -5.404 109.073 114.554 -0.127 0.000 2.985 236 T HA 0.207 4.557 4.350 -0.001 0.000 0.266 236 T C 1.660 176.311 174.700 -0.083 0.000 1.076 236 T CA 0.871 62.902 62.100 -0.114 0.000 1.135 236 T CB 0.040 68.822 68.868 -0.144 0.000 0.890 236 T HN 0.624 nan 8.240 nan 0.000 0.480 237 G N 1.245 109.999 108.800 -0.076 0.000 2.132 237 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.234 237 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.234 237 G C 0.049 174.920 174.900 -0.048 0.000 0.989 237 G CA -0.017 45.051 45.100 -0.054 0.000 0.676 237 G HN 0.770 nan 8.290 nan 0.000 0.522 238 R N 0.240 120.697 120.500 -0.072 0.000 2.422 238 R HA 0.405 4.744 4.340 -0.001 0.000 0.307 238 R C -0.949 175.317 176.300 -0.057 0.000 1.004 238 R CA -0.750 55.313 56.100 -0.062 0.000 0.882 238 R CB 0.501 30.745 30.300 -0.092 0.000 1.164 238 R HN 0.153 nan 8.270 nan 0.000 0.489 239 N N 2.293 120.981 118.700 -0.019 0.000 2.473 239 N HA 0.246 4.985 4.740 -0.001 0.000 0.291 239 N C -0.391 175.144 175.510 0.042 0.000 1.083 239 N CA -0.394 52.657 53.050 0.000 0.000 0.951 239 N CB 1.798 40.288 38.487 0.005 0.000 1.164 239 N HN 0.302 nan 8.380 nan 0.000 0.480 240 V N 2.756 122.708 119.914 0.063 0.000 2.925 240 V HA 0.218 4.338 4.120 -0.001 0.000 0.361 240 V C 1.008 177.176 176.094 0.124 0.000 1.361 240 V CA -0.439 61.941 62.300 0.133 0.000 1.184 240 V CB 0.024 31.965 31.823 0.196 0.000 1.245 240 V HN 0.575 nan 8.190 nan 0.000 0.575 241 N N 1.387 120.138 118.700 0.084 0.000 2.270 241 N HA -0.102 4.638 4.740 -0.001 0.000 0.181 241 N C 1.364 176.918 175.510 0.074 0.000 1.016 241 N CA 1.325 54.421 53.050 0.077 0.000 0.870 241 N CB 0.152 38.676 38.487 0.061 0.000 0.979 241 N HN 0.445 nan 8.380 nan 0.000 0.431 242 D N 0.317 120.758 120.400 0.069 0.000 2.219 242 D HA -0.037 4.602 4.640 -0.001 0.000 0.205 242 D C 0.396 176.725 176.300 0.048 0.000 0.970 242 D CA 0.895 54.928 54.000 0.056 0.000 0.851 242 D CB 0.194 41.023 40.800 0.048 0.000 0.943 242 D HN 0.274 nan 8.370 nan 0.000 0.488 243 R N 0.772 121.309 120.500 0.061 0.000 2.540 243 R HA 0.419 4.759 4.340 -0.001 0.000 0.287 243 R C -2.438 173.895 176.300 0.054 0.000 0.980 243 R CA -1.718 54.398 56.100 0.026 0.000 0.966 243 R CB 1.175 31.459 30.300 -0.026 0.000 1.106 243 R HN -0.040 nan 8.270 nan 0.000 0.480 244 P HA 0.144 nan 4.420 nan 0.000 0.292 244 P C -0.808 176.501 177.300 0.014 0.000 1.287 244 P CA -0.367 62.744 63.100 0.017 0.000 0.800 244 P CB 1.316 33.014 31.700 -0.003 0.000 0.945 245 V N 5.376 125.304 119.914 0.024 0.000 2.448 245 V HA 0.532 4.652 4.120 -0.001 0.000 0.295 245 V C 0.352 176.372 176.094 -0.125 0.000 1.025 245 V CA -0.265 62.016 62.300 -0.031 0.000 0.859 245 V CB 1.179 33.039 31.823 0.061 0.000 0.988 245 V HN 0.538 nan 8.190 nan 0.000 0.431 246 M N 4.065 123.546 119.600 -0.199 0.000 2.531 246 M HA 0.587 5.067 4.480 -0.001 0.000 0.286 246 M C -1.261 174.921 176.300 -0.196 0.000 1.232 246 M CA -0.846 54.328 55.300 -0.210 0.000 0.877 246 M CB 2.638 35.110 32.600 -0.213 0.000 1.726 246 M HN 0.245 nan 8.290 nan 0.000 0.463 247 V N 2.127 121.990 119.914 -0.085 0.000 2.383 247 V HA 0.459 4.579 4.120 -0.001 0.000 0.275 247 V C 0.506 176.637 176.094 0.063 0.000 1.036 247 V CA -0.863 61.405 62.300 -0.053 0.000 0.889 247 V CB 1.065 32.884 31.823 -0.007 0.000 0.985 247 V HN 0.979 nan 8.190 nan 0.000 0.459 248 A N 5.716 128.496 122.820 -0.066 0.000 2.600 248 A HA 0.011 4.331 4.320 -0.001 0.000 0.244 248 A C 0.639 178.339 177.584 0.193 0.000 1.016 248 A CA 0.478 52.511 52.037 -0.007 0.000 0.778 248 A CB -0.330 18.748 19.000 0.130 0.000 0.920 248 A HN 0.831 nan 8.150 nan 0.000 0.513 249 K N 2.116 122.667 120.400 0.251 0.000 2.436 249 K HA 0.034 4.354 4.320 -0.001 0.000 0.275 249 K C 0.827 177.475 176.600 0.080 0.000 0.999 249 K CA -0.010 56.298 56.287 0.036 0.000 0.980 249 K CB 0.476 32.929 32.500 -0.078 0.000 0.919 249 K HN 0.782 nan 8.250 nan 0.000 0.484 250 E N 1.191 121.401 120.200 0.017 0.000 2.070 250 E HA -0.203 4.146 4.350 -0.001 0.000 0.197 250 E C 1.803 178.390 176.600 -0.021 0.000 1.004 250 E CA 1.983 58.389 56.400 0.011 0.000 0.805 250 E CB -0.177 29.528 29.700 0.009 0.000 0.744 250 E HN 0.871 nan 8.360 nan 0.000 0.451 251 G N 0.063 108.842 108.800 -0.035 0.000 2.395 251 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.214 251 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.214 251 G C 0.555 175.396 174.900 -0.098 0.000 1.177 251 G CA -0.013 45.048 45.100 -0.066 0.000 0.794 251 G HN 0.212 nan 8.290 nan 0.000 0.532 252 E N 0.239 120.378 120.200 -0.102 0.000 2.418 252 E HA 0.276 4.625 4.350 -0.001 0.000 0.261 252 E C -0.520 175.878 176.600 -0.338 0.000 1.070 252 E CA 0.070 56.316 56.400 -0.256 0.000 0.931 252 E CB 0.481 29.955 29.700 -0.376 0.000 0.954 252 E HN 0.078 nan 8.360 nan 0.000 0.439 253 T N 3.185 117.485 114.554 -0.424 0.000 2.797 253 T HA 0.370 4.719 4.350 -0.001 0.000 0.279 253 T C -1.294 173.173 174.700 -0.388 0.000 0.991 253 T CA -0.360 61.569 62.100 -0.285 0.000 0.979 253 T CB 0.298 69.075 68.868 -0.153 0.000 0.943 253 T HN 0.264 nan 8.240 nan 0.000 0.444 254 Y N 1.619 121.978 120.300 0.098 0.000 2.326 254 Y HA 0.442 4.992 4.550 -0.000 0.000 0.331 254 Y C 0.886 176.887 175.900 0.169 0.000 0.962 254 Y CA -1.173 57.015 58.100 0.146 0.000 1.167 254 Y CB 1.419 40.005 38.460 0.210 0.000 1.148 254 Y HN 0.616 nan 8.280 nan 0.000 0.463 255 T N 0.227 114.920 114.554 0.232 0.000 2.795 255 T HA 0.905 5.255 4.350 -0.001 0.000 0.282 255 T C 0.166 174.979 174.700 0.188 0.000 0.980 255 T CA -0.481 61.732 62.100 0.189 0.000 1.012 255 T CB 1.417 70.353 68.868 0.114 0.000 0.936 255 T HN 1.011 nan 8.240 nan 0.000 0.457 256 G N 1.697 110.610 108.800 0.189 0.000 2.368 256 G HA2 0.508 4.468 3.960 -0.001 0.000 0.293 256 G HA3 0.508 4.468 3.960 -0.001 0.000 0.293 256 G C -0.536 174.471 174.900 0.179 0.000 1.467 256 G CA -0.469 44.732 45.100 0.168 0.000 0.804 256 G HN 1.025 nan 8.290 nan 0.000 0.535 257 T N -1.396 113.254 114.554 0.160 0.000 2.884 257 T HA 0.462 4.811 4.350 -0.001 0.000 0.298 257 T C 0.007 174.841 174.700 0.223 0.000 0.998 257 T CA -0.314 61.890 62.100 0.174 0.000 1.124 257 T CB 1.233 70.183 68.868 0.136 0.000 0.931 257 T HN 0.701 nan 8.240 nan 0.000 0.531 258 Y N 2.505 122.865 120.300 0.099 0.000 2.497 258 Y HA 0.252 4.802 4.550 -0.000 0.000 0.334 258 Y C 1.152 177.115 175.900 0.106 0.000 1.199 258 Y CA -0.613 57.548 58.100 0.100 0.000 1.425 258 Y CB 0.599 39.090 38.460 0.051 0.000 1.291 258 Y HN 0.788 nan 8.280 nan 0.000 0.562 259 R N 3.908 124.167 120.500 -0.401 0.000 2.734 259 R HA 0.349 4.689 4.340 -0.001 0.000 0.395 259 R C -0.031 176.007 176.300 -0.436 0.000 1.096 259 R CA 0.444 56.383 56.100 -0.268 0.000 1.071 259 R CB -0.396 29.873 30.300 -0.051 0.000 1.348 259 R HN 1.087 nan 8.270 nan 0.000 0.600 260 G N 0.362 108.661 108.800 -0.836 0.000 2.828 260 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.463 260 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.463 260 G C -1.024 173.682 174.900 -0.324 0.000 1.394 260 G CA -0.405 44.426 45.100 -0.449 0.000 0.862 260 G HN 0.537 nan 8.290 nan 0.000 0.540 261 A N -0.525 122.282 122.820 -0.021 0.000 2.486 261 A HA 1.044 5.363 4.320 -0.001 0.000 0.300 261 A C 0.582 178.205 177.584 0.066 0.000 1.048 261 A CA 0.625 52.721 52.037 0.099 0.000 0.696 261 A CB 1.499 20.624 19.000 0.209 0.000 1.278 261 A HN 2.443 nan 8.150 nan 0.000 0.405 262 G N -0.443 108.397 108.800 0.067 0.000 2.782 262 G HA2 0.478 4.438 3.960 -0.001 0.000 0.201 262 G HA3 0.478 4.438 3.960 -0.001 0.000 0.201 262 G C 0.722 175.650 174.900 0.046 0.000 1.374 262 G CA -0.462 44.664 45.100 0.043 0.000 1.039 262 G HN 0.619 nan 8.290 nan 0.000 0.576 263 L N -0.840 120.401 121.223 0.031 0.000 2.023 263 L HA 0.057 4.397 4.340 -0.001 0.000 0.205 263 L C 2.759 179.643 176.870 0.024 0.000 1.073 263 L CA 1.364 56.218 54.840 0.023 0.000 0.745 263 L CB -0.190 41.876 42.059 0.010 0.000 0.900 263 L HN 0.552 nan 8.230 nan 0.000 0.435 264 E N -1.054 119.156 120.200 0.017 0.000 2.307 264 E HA 0.146 4.496 4.350 -0.001 0.000 0.195 264 E C 0.724 177.325 176.600 0.001 0.000 0.975 264 E CA 0.262 56.664 56.400 0.003 0.000 0.878 264 E CB 0.632 30.324 29.700 -0.012 0.000 0.845 264 E HN 0.409 nan 8.360 nan 0.000 0.488 265 G N 0.637 109.447 108.800 0.017 0.000 2.798 265 G HA2 0.551 4.511 3.960 -0.001 0.000 0.286 265 G HA3 0.551 4.511 3.960 -0.001 0.000 0.286 265 G C -1.394 173.555 174.900 0.082 0.000 1.389 265 G CA -0.783 44.307 45.100 -0.016 0.000 0.894 265 G HN 0.106 nan 8.290 nan 0.000 0.488 266 F N -1.715 118.184 119.950 -0.084 0.000 2.613 266 F HA 0.887 5.414 4.527 -0.001 0.000 0.310 266 F C -0.336 175.373 175.800 -0.151 0.000 1.085 266 F CA -1.684 56.258 58.000 -0.097 0.000 0.945 266 F CB 1.719 40.699 39.000 -0.034 0.000 1.298 266 F HN 0.783 nan 8.300 nan 0.000 0.455 267 A N 3.352 126.142 122.820 -0.050 0.000 2.342 267 A HA 0.856 5.176 4.320 -0.001 0.000 0.323 267 A C -1.437 176.136 177.584 -0.019 0.000 1.125 267 A CA -0.823 51.128 52.037 -0.143 0.000 0.785 267 A CB 1.163 20.164 19.000 0.001 0.000 1.221 267 A HN 0.863 nan 8.150 nan 0.000 0.463 268 L N 1.174 122.405 121.223 0.014 0.000 2.319 268 L HA 0.514 4.854 4.340 -0.001 0.000 0.267 268 L C -0.257 176.719 176.870 0.177 0.000 1.011 268 L CA -1.089 53.833 54.840 0.137 0.000 0.818 268 L CB 1.892 44.064 42.059 0.188 0.000 1.316 268 L HN 0.734 nan 8.230 nan 0.000 0.432 269 N N 1.111 119.925 118.700 0.191 0.000 2.558 269 N HA 0.319 5.059 4.740 -0.001 0.000 0.242 269 N C -1.415 174.149 175.510 0.089 0.000 0.979 269 N CA -0.276 52.865 53.050 0.150 0.000 0.931 269 N CB 1.186 39.776 38.487 0.172 0.000 1.122 269 N HN 0.262 nan 8.380 nan 0.000 0.508 270 V N 5.083 125.032 119.914 0.058 0.000 2.311 270 V HA 0.277 4.397 4.120 -0.001 0.000 0.275 270 V C 0.592 176.708 176.094 0.038 0.000 1.022 270 V CA -0.738 61.614 62.300 0.088 0.000 0.830 270 V CB 0.660 32.583 31.823 0.166 0.000 1.012 270 V HN 0.748 nan 8.190 nan 0.000 0.452 271 K N 3.957 124.377 120.400 0.033 0.000 3.016 271 K HA -0.282 4.038 4.320 -0.001 0.000 0.262 271 K C 1.206 177.789 176.600 -0.028 0.000 1.043 271 K CA 0.699 56.993 56.287 0.013 0.000 0.761 271 K CB -1.447 31.070 32.500 0.029 0.000 1.230 271 K HN 1.406 nan 8.250 nan 0.000 0.485 272 G N -1.268 107.486 108.800 -0.076 0.000 2.349 272 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.213 272 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.213 272 G C 0.278 174.996 174.900 -0.304 0.000 1.044 272 G CA 0.194 45.203 45.100 -0.152 0.000 0.633 272 G HN 0.853 nan 8.290 nan 0.000 0.506 273 A N -0.137 122.554 122.820 -0.214 0.000 2.332 273 A HA 0.672 4.992 4.320 -0.001 0.000 0.258 273 A C -0.476 176.924 177.584 -0.307 0.000 1.087 273 A CA -0.017 51.876 52.037 -0.240 0.000 0.802 273 A CB 0.268 19.216 19.000 -0.086 0.000 1.042 273 A HN 0.761 nan 8.150 nan 0.000 0.489 274 Y N 1.264 121.519 120.300 -0.075 0.000 2.353 274 Y HA 0.396 4.946 4.550 -0.000 0.000 0.340 274 Y C 0.016 175.713 175.900 -0.338 0.000 0.972 274 Y CA -1.004 56.981 58.100 -0.192 0.000 1.157 274 Y CB 0.934 39.260 38.460 -0.224 0.000 1.157 274 Y HN 0.301 nan 8.280 nan 0.000 0.495 275 I N 5.659 126.126 120.570 -0.172 0.000 2.336 275 I HA 0.326 4.496 4.170 -0.001 0.000 0.292 275 I C 0.005 175.858 176.117 -0.440 0.000 0.991 275 I CA -1.230 59.867 61.300 -0.338 0.000 1.227 275 I CB 0.892 38.624 38.000 -0.447 0.000 1.366 275 I HN 0.488 nan 8.210 nan 0.000 0.466 276 I N 5.059 125.328 120.570 -0.501 0.000 2.359 276 I HA 0.591 4.760 4.170 -0.001 0.000 0.294 276 I C 0.682 176.427 176.117 -0.619 0.000 0.987 276 I CA -0.307 60.640 61.300 -0.588 0.000 1.225 276 I CB 1.933 39.636 38.000 -0.495 0.000 1.366 276 I HN 0.650 nan 8.210 nan 0.000 0.466 277 G N 3.858 111.985 108.800 -1.121 0.000 2.498 277 G HA2 0.239 4.198 3.960 -0.001 0.000 0.312 277 G HA3 0.239 4.198 3.960 -0.001 0.000 0.312 277 G C -1.020 173.447 174.900 -0.723 0.000 1.230 277 G CA -0.582 43.869 45.100 -1.081 0.000 0.968 277 G HN 0.543 nan 8.290 nan 0.000 0.481 278 N N 0.906 119.448 118.700 -0.264 0.000 2.497 278 N HA 0.029 4.769 4.740 -0.001 0.000 0.271 278 N C 1.447 176.953 175.510 -0.006 0.000 1.142 278 N CA -0.383 52.506 53.050 -0.269 0.000 0.965 278 N CB 1.341 39.388 38.487 -0.735 0.000 1.077 278 N HN 0.444 nan 8.380 nan 0.000 0.462 279 I N 2.639 123.258 120.570 0.081 0.000 2.423 279 I HA -0.260 3.910 4.170 -0.001 0.000 0.254 279 I C 0.718 176.889 176.117 0.090 0.000 1.151 279 I CA 1.295 62.703 61.300 0.181 0.000 1.421 279 I CB 0.200 38.268 38.000 0.114 0.000 1.079 279 I HN 0.508 nan 8.210 nan 0.000 0.431 280 D N -0.252 120.156 120.400 0.013 0.000 2.269 280 D HA -0.144 4.495 4.640 -0.001 0.000 0.208 280 D C 1.721 178.148 176.300 0.211 0.000 0.963 280 D CA 0.908 54.947 54.000 0.064 0.000 0.864 280 D CB -0.263 40.561 40.800 0.040 0.000 0.936 280 D HN 0.482 nan 8.370 nan 0.000 0.505 281 H N -0.028 119.178 119.070 0.227 0.000 2.555 281 H HA 0.169 4.724 4.556 -0.000 0.000 0.269 281 H C 0.912 176.428 175.328 0.314 0.000 0.988 281 H CA 0.066 56.297 56.048 0.304 0.000 1.178 281 H CB -0.062 29.990 29.762 0.484 0.000 1.373 281 H HN 0.145 nan 8.280 nan 0.000 0.588 282 L N 1.686 123.074 121.223 0.275 0.000 2.421 282 L HA 0.262 4.602 4.340 -0.001 0.000 0.263 282 L C -1.825 175.086 176.870 0.070 0.000 1.122 282 L CA -2.027 52.866 54.840 0.089 0.000 0.804 282 L CB 0.653 42.604 42.059 -0.180 0.000 1.150 282 L HN -0.058 nan 8.230 nan 0.000 0.457 283 P HA 0.144 nan 4.420 nan 0.000 0.276 283 P C -2.207 175.085 177.300 -0.013 0.000 1.243 283 P CA -1.245 61.865 63.100 0.016 0.000 0.768 283 P CB 0.385 32.088 31.700 0.005 0.000 0.856 284 P HA -0.191 nan 4.420 nan 0.000 0.216 284 P C 1.197 178.484 177.300 -0.022 0.000 1.153 284 P CA 1.490 64.585 63.100 -0.009 0.000 0.858 284 P CB -0.037 31.666 31.700 0.005 0.000 0.789 285 E N -0.488 119.701 120.200 -0.019 0.000 2.171 285 E HA -0.243 4.107 4.350 -0.001 0.000 0.197 285 E C 2.141 178.715 176.600 -0.044 0.000 0.997 285 E CA 1.063 57.449 56.400 -0.024 0.000 0.810 285 E CB -0.277 29.413 29.700 -0.017 0.000 0.738 285 E HN 0.474 nan 8.360 nan 0.000 0.467 286 Q N 0.251 120.014 119.800 -0.062 0.000 2.089 286 Q HA -0.048 4.292 4.340 -0.001 0.000 0.195 286 Q C 2.468 178.386 176.000 -0.138 0.000 0.963 286 Q CA 0.392 56.133 55.803 -0.103 0.000 0.834 286 Q CB -0.023 28.641 28.738 -0.123 0.000 0.906 286 Q HN 0.284 nan 8.270 nan 0.000 0.452 287 L N 1.081 122.225 121.223 -0.131 0.000 2.030 287 L HA -0.358 3.982 4.340 -0.001 0.000 0.222 287 L C 2.338 179.160 176.870 -0.081 0.000 1.082 287 L CA 1.831 56.599 54.840 -0.120 0.000 0.785 287 L CB -0.413 41.609 42.059 -0.061 0.000 0.895 287 L HN 0.222 nan 8.230 nan 0.000 0.439 288 K N -0.290 120.078 120.400 -0.054 0.000 2.063 288 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 288 K C 1.939 178.512 176.600 -0.044 0.000 1.048 288 K CA 1.456 57.723 56.287 -0.033 0.000 0.928 288 K CB -0.215 32.270 32.500 -0.024 0.000 0.713 288 K HN 0.336 nan 8.250 nan 0.000 0.442 289 I N 0.841 121.370 120.570 -0.068 0.000 2.353 289 I HA -0.155 4.014 4.170 -0.001 0.000 0.248 289 I C 0.309 176.365 176.117 -0.101 0.000 1.119 289 I CA 0.158 61.415 61.300 -0.071 0.000 1.417 289 I CB -0.102 37.855 38.000 -0.073 0.000 1.078 289 I HN 0.031 nan 8.210 nan 0.000 0.421 290 L N 2.922 124.034 121.223 -0.184 0.000 2.597 290 L HA 0.009 4.349 4.340 -0.001 0.000 0.271 290 L C 0.378 177.177 176.870 -0.118 0.000 1.157 290 L CA 1.055 55.705 54.840 -0.317 0.000 0.928 290 L CB -0.538 41.047 42.059 -0.790 0.000 1.216 290 L HN 0.061 nan 8.230 nan 0.000 0.481 291 K N 5.093 125.479 120.400 -0.024 0.000 2.087 291 K HA 0.468 4.788 4.320 -0.001 0.000 0.255 291 K C -2.291 174.454 176.600 0.241 0.000 0.988 291 K CA -1.837 54.508 56.287 0.097 0.000 0.915 291 K CB 0.470 33.001 32.500 0.051 0.000 1.043 291 K HN 0.233 nan 8.250 nan 0.000 0.457 292 P HA -0.005 nan 4.420 nan 0.000 0.268 292 P C 0.013 177.420 177.300 0.178 0.000 1.204 292 P CA 0.525 63.767 63.100 0.237 0.000 0.768 292 P CB 0.436 32.195 31.700 0.098 0.000 0.842 293 G N 2.554 111.471 108.800 0.196 0.000 2.291 293 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.271 293 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.271 293 G C 0.223 175.202 174.900 0.131 0.000 1.099 293 G CA -0.199 44.987 45.100 0.144 0.000 0.919 293 G HN 0.470 nan 8.290 nan 0.000 0.496 294 D N -0.205 120.291 120.400 0.161 0.000 2.398 294 D HA 0.226 4.865 4.640 -0.001 0.000 0.210 294 D C 0.841 177.189 176.300 0.080 0.000 1.094 294 D CA 0.511 54.565 54.000 0.089 0.000 0.839 294 D CB 0.228 41.045 40.800 0.028 0.000 0.963 294 D HN 0.806 nan 8.370 nan 0.000 0.506 295 K N 1.090 121.561 120.400 0.118 0.000 6.012 295 K HA -0.209 4.111 4.320 -0.001 0.000 0.567 295 K C -1.253 175.405 176.600 0.097 0.000 1.451 295 K CA 0.289 56.642 56.287 0.109 0.000 1.465 295 K CB -1.083 31.466 32.500 0.081 0.000 1.828 295 K HN 0.305 nan 8.250 nan 0.000 0.335 296 I N 3.276 123.927 120.570 0.134 0.000 2.545 296 I HA 0.412 4.582 4.170 -0.001 0.000 0.292 296 I C -0.737 175.492 176.117 0.187 0.000 1.040 296 I CA -0.499 60.876 61.300 0.126 0.000 1.068 296 I CB 2.197 40.254 38.000 0.095 0.000 1.251 296 I HN 0.547 nan 8.210 nan 0.000 0.424 297 T N 7.014 121.668 114.554 0.168 0.000 2.743 297 T HA 0.426 4.776 4.350 -0.001 0.000 0.292 297 T C -1.169 173.692 174.700 0.267 0.000 0.972 297 T CA -0.247 61.971 62.100 0.197 0.000 0.967 297 T CB 0.070 69.007 68.868 0.115 0.000 0.926 297 T HN 0.377 nan 8.240 nan 0.000 0.459 298 F N 4.503 124.568 119.950 0.192 0.000 2.467 298 F HA 0.575 5.102 4.527 -0.000 0.000 0.336 298 F C -0.262 175.681 175.800 0.239 0.000 1.123 298 F CA -0.666 57.471 58.000 0.228 0.000 0.964 298 F CB 1.652 40.860 39.000 0.347 0.000 1.136 298 F HN 0.392 nan 8.300 nan 0.000 0.447 299 T N 6.441 120.674 114.554 -0.535 0.000 2.743 299 T HA 0.679 5.029 4.350 -0.001 0.000 0.292 299 T C 0.107 174.258 174.700 -0.915 0.000 0.972 299 T CA -0.395 61.383 62.100 -0.538 0.000 0.967 299 T CB 0.973 69.687 68.868 -0.256 0.000 0.926 299 T HN 0.821 nan 8.240 nan 0.000 0.459 300 A N 5.728 128.127 122.820 -0.701 0.000 2.366 300 A HA 0.628 4.948 4.320 -0.001 0.000 0.249 300 A C -2.128 175.315 177.584 -0.235 0.000 1.084 300 A CA -1.335 50.467 52.037 -0.392 0.000 0.794 300 A CB -0.168 18.847 19.000 0.025 0.000 1.034 300 A HN 0.532 nan 8.150 nan 0.000 0.491 301 P HA 0.355 nan 4.420 nan 0.000 0.281 301 P C -0.981 176.249 177.300 -0.115 0.000 1.249 301 P CA -0.411 62.570 63.100 -0.198 0.000 0.810 301 P CB 1.137 32.651 31.700 -0.310 0.000 1.008 302 K N 1.069 121.430 120.400 -0.065 0.000 2.469 302 K HA 0.697 5.017 4.320 -0.001 0.000 0.254 302 K C -1.794 174.818 176.600 0.021 0.000 0.939 302 K CA -0.906 55.373 56.287 -0.013 0.000 0.812 302 K CB 2.468 34.963 32.500 -0.009 0.000 1.301 302 K HN 0.524 nan 8.250 nan 0.000 0.433 303 A N 3.212 126.067 122.820 0.059 0.000 2.569 303 A HA 0.308 4.628 4.320 -0.001 0.000 0.282 303 A C -1.559 176.113 177.584 0.147 0.000 1.165 303 A CA -0.591 51.500 52.037 0.089 0.000 0.747 303 A CB 0.294 19.332 19.000 0.064 0.000 1.215 303 A HN 0.822 nan 8.150 nan 0.000 0.431 304 H N 0.134 119.258 119.070 0.090 0.000 2.511 304 H HA 0.496 5.052 4.556 -0.001 0.000 0.346 304 H C 0.703 176.182 175.328 0.252 0.000 1.128 304 H CA 0.557 56.679 56.048 0.124 0.000 1.342 304 H CB 0.966 30.761 29.762 0.055 0.000 1.470 304 H HN 0.793 nan 8.280 nan 0.000 0.546 305 H N 1.861 120.826 119.070 -0.175 0.000 2.729 305 H HA 0.136 4.692 4.556 -0.001 0.000 0.263 305 H C -0.141 175.301 175.328 0.190 0.000 0.961 305 H CA 0.567 56.627 56.048 0.021 0.000 1.217 305 H CB 0.170 29.885 29.762 -0.077 0.000 1.447 305 H HN 0.870 nan 8.280 nan 0.000 0.496 306 H N 0.000 119.052 119.070 -0.030 0.000 2.539 306 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 306 H CA 0.000 56.098 56.048 0.083 0.000 1.023 306 H CB 0.000 29.810 29.762 0.080 0.000 1.292 306 H HN 0.000 nan 8.280 nan 0.000 0.496