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 2d1y_1_D DATA FIRST_RESID 3 DATA SEQUENCE LFAGKGVLVT GGARGIGRAI AQAFAREGAL VALCDLRPEG KEVAEAIGGA DATA SEQUENCE FFQVDLEDER ERVRFVEEAA YALGRVDVLV NNAAIAAPGS ALTVRLPEWR DATA SEQUENCE RVLEVNLTAP MHLSALAARE MRKVGGGAIV NVASVQGLFA EQENAAYNAS DATA SEQUENCE KGGLVNLTRS LALDLAPLRI RVNAVAPGAI ATEAVLEAIA XXXXXXXTRR DATA SEQUENCE DWEDLHALRR LGKPEEVAEA VLFLASEKAS FITGAILPVD GGMTASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.530 176.870 -0.567 0.000 1.165 3 L CA 0.000 54.645 54.840 -0.325 0.000 0.813 3 L CB 0.000 41.859 42.059 -0.334 0.000 0.961 4 F N 1.200 121.210 119.950 0.099 0.000 2.764 4 F HA 0.663 5.190 4.527 0.000 0.000 0.310 4 F C 1.129 176.981 175.800 0.086 0.000 1.124 4 F CA -0.228 57.846 58.000 0.123 0.000 1.252 4 F CB 0.096 39.243 39.000 0.245 0.000 1.010 4 F HN 0.037 nan 8.300 nan 0.000 0.518 5 A N 0.463 123.378 122.820 0.159 0.000 2.573 5 A HA 0.354 4.675 4.320 0.000 0.000 0.250 5 A C 1.636 179.278 177.584 0.097 0.000 1.049 5 A CA 1.119 53.224 52.037 0.113 0.000 0.767 5 A CB -0.827 18.209 19.000 0.061 0.000 0.965 5 A HN 1.170 nan 8.150 nan 0.000 0.514 6 G N 1.925 110.779 108.800 0.090 0.000 2.184 6 G HA2 -0.235 3.725 3.960 0.000 0.000 0.264 6 G HA3 -0.235 3.725 3.960 0.000 0.000 0.264 6 G C 0.303 175.241 174.900 0.063 0.000 0.975 6 G CA 0.698 45.835 45.100 0.062 0.000 0.642 6 G HN 0.759 nan 8.290 nan 0.000 0.536 7 K N 0.855 121.319 120.400 0.106 0.000 2.144 7 K HA 0.546 4.866 4.320 0.000 0.000 0.270 7 K C 0.741 177.358 176.600 0.028 0.000 1.005 7 K CA 0.155 56.497 56.287 0.092 0.000 0.932 7 K CB 1.250 33.870 32.500 0.200 0.000 1.021 7 K HN 0.367 nan 8.250 nan 0.000 0.462 8 G N 0.790 109.578 108.800 -0.020 0.000 2.339 8 G HA2 0.442 4.402 3.960 0.000 0.000 0.287 8 G HA3 0.442 4.402 3.960 0.000 0.000 0.287 8 G C -0.736 174.078 174.900 -0.144 0.000 1.163 8 G CA -0.413 44.647 45.100 -0.067 0.000 0.872 8 G HN 0.230 nan 8.290 nan 0.000 0.464 9 V N 3.720 123.515 119.914 -0.199 0.000 2.531 9 V HA 0.360 4.480 4.120 0.000 0.000 0.301 9 V C -0.629 175.328 176.094 -0.228 0.000 1.034 9 V CA -0.829 61.256 62.300 -0.359 0.000 0.865 9 V CB 1.585 32.965 31.823 -0.738 0.000 0.995 9 V HN 0.541 nan 8.190 nan 0.000 0.424 10 L N 5.576 126.686 121.223 -0.188 0.000 2.282 10 L HA 0.661 5.001 4.340 0.000 0.000 0.288 10 L C -0.216 176.661 176.870 0.013 0.000 1.033 10 L CA -0.080 54.746 54.840 -0.023 0.000 0.807 10 L CB 1.816 43.845 42.059 -0.050 0.000 1.209 10 L HN 0.440 nan 8.230 nan 0.000 0.423 11 V N 1.615 121.601 119.914 0.119 0.000 2.443 11 V HA 0.497 4.617 4.120 0.000 0.000 0.293 11 V C 0.109 176.260 176.094 0.095 0.000 1.021 11 V CA -0.798 61.553 62.300 0.085 0.000 0.848 11 V CB 1.909 33.780 31.823 0.079 0.000 0.998 11 V HN 0.848 nan 8.190 nan 0.000 0.424 12 T N 0.617 115.201 114.554 0.050 0.000 2.909 12 T HA 0.575 4.925 4.350 0.000 0.000 0.289 12 T C 0.967 175.665 174.700 -0.003 0.000 1.005 12 T CA 0.328 62.406 62.100 -0.036 0.000 1.084 12 T CB 1.428 70.269 68.868 -0.045 0.000 0.975 12 T HN 2.014 nan 8.240 nan 0.000 0.509 13 G N 1.208 109.997 108.800 -0.019 0.000 2.295 13 G HA2 -0.112 3.848 3.960 0.000 0.000 0.287 13 G HA3 -0.112 3.848 3.960 0.000 0.000 0.287 13 G C 0.735 175.663 174.900 0.047 0.000 1.055 13 G CA -0.023 45.089 45.100 0.021 0.000 0.922 13 G HN 1.474 nan 8.290 nan 0.000 0.503 14 G N -0.896 107.945 108.800 0.069 0.000 3.141 14 G HA2 0.482 4.442 3.960 0.000 0.000 0.218 14 G HA3 0.482 4.442 3.960 0.000 0.000 0.218 14 G C 1.521 176.450 174.900 0.049 0.000 1.170 14 G CA 1.352 46.498 45.100 0.076 0.000 0.769 14 G HN 1.374 nan 8.290 nan 0.000 0.546 15 A N 0.706 123.546 122.820 0.034 0.000 2.015 15 A HA 0.283 4.603 4.320 0.000 0.000 0.219 15 A C 1.597 179.164 177.584 -0.029 0.000 1.163 15 A CA 1.316 53.334 52.037 -0.030 0.000 0.646 15 A CB -0.078 18.903 19.000 -0.031 0.000 0.806 15 A HN 0.591 nan 8.150 nan 0.000 0.448 16 R N -5.036 115.463 120.500 -0.001 0.000 2.907 16 R HA 0.519 4.859 4.340 0.000 0.000 0.266 16 R C 0.787 177.097 176.300 0.016 0.000 1.031 16 R CA -0.390 55.709 56.100 -0.001 0.000 0.904 16 R CB -0.477 29.819 30.300 -0.007 0.000 1.358 16 R HN 1.067 nan 8.270 nan 0.000 0.438 17 G N 0.866 109.674 108.800 0.015 0.000 2.627 17 G HA2 -0.366 3.594 3.960 0.000 0.000 0.312 17 G HA3 -0.366 3.594 3.960 0.000 0.000 0.312 17 G C 0.850 175.770 174.900 0.033 0.000 1.299 17 G CA 0.727 45.842 45.100 0.025 0.000 0.989 17 G HN 0.624 nan 8.290 nan 0.000 0.547 18 I N 1.637 122.233 120.570 0.044 0.000 2.226 18 I HA -0.092 4.078 4.170 0.000 0.000 0.245 18 I C 3.116 179.267 176.117 0.057 0.000 1.100 18 I CA 1.843 63.174 61.300 0.050 0.000 1.374 18 I CB -0.786 37.250 38.000 0.060 0.000 1.057 18 I HN 0.636 nan 8.210 nan 0.000 0.413 19 G N 0.659 109.494 108.800 0.059 0.000 2.440 19 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 19 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 19 G C 1.770 176.712 174.900 0.070 0.000 1.154 19 G CA 0.871 46.011 45.100 0.068 0.000 0.767 19 G HN 0.308 nan 8.290 nan 0.000 0.552 20 R N 0.577 121.107 120.500 0.050 0.000 2.081 20 R HA 0.053 4.393 4.340 0.000 0.000 0.235 20 R C 2.826 179.155 176.300 0.048 0.000 1.131 20 R CA 1.508 57.633 56.100 0.042 0.000 0.960 20 R CB -0.418 29.892 30.300 0.018 0.000 0.856 20 R HN 0.274 nan 8.270 nan 0.000 0.436 21 A N 1.016 123.860 122.820 0.041 0.000 1.933 21 A HA -0.119 4.201 4.320 0.000 0.000 0.218 21 A C 2.141 179.751 177.584 0.044 0.000 1.175 21 A CA 1.345 53.402 52.037 0.034 0.000 0.628 21 A CB -0.441 18.574 19.000 0.025 0.000 0.814 21 A HN 0.379 nan 8.150 nan 0.000 0.444 22 I N -0.392 120.221 120.570 0.073 0.000 2.202 22 I HA -0.256 3.914 4.170 0.000 0.000 0.242 22 I C 2.998 179.242 176.117 0.210 0.000 1.091 22 I CA 0.990 62.360 61.300 0.116 0.000 1.368 22 I CB -0.383 37.718 38.000 0.168 0.000 1.058 22 I HN 0.355 nan 8.210 nan 0.000 0.410 23 A N 0.394 123.322 122.820 0.179 0.000 1.883 23 A HA -0.280 4.040 4.320 0.000 0.000 0.217 23 A C 2.250 179.928 177.584 0.156 0.000 1.186 23 A CA 1.758 53.905 52.037 0.182 0.000 0.624 23 A CB -0.706 18.368 19.000 0.122 0.000 0.822 23 A HN 0.487 nan 8.150 nan 0.000 0.444 24 Q N -0.659 119.199 119.800 0.097 0.000 2.084 24 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 24 Q C 2.442 178.479 176.000 0.063 0.000 0.978 24 Q CA 1.371 57.215 55.803 0.069 0.000 0.844 24 Q CB -0.422 28.340 28.738 0.040 0.000 0.898 24 Q HN 0.688 nan 8.270 nan 0.000 0.426 25 A N 0.533 123.371 122.820 0.030 0.000 1.877 25 A HA -0.183 4.137 4.320 0.000 0.000 0.216 25 A C 1.798 179.357 177.584 -0.041 0.000 1.186 25 A CA 1.285 53.295 52.037 -0.044 0.000 0.620 25 A CB -0.791 18.121 19.000 -0.146 0.000 0.822 25 A HN 0.298 nan 8.150 nan 0.000 0.443 26 F N 0.147 120.098 119.950 0.002 0.000 2.134 26 F HA -0.082 4.445 4.527 0.000 0.000 0.299 26 F C 2.810 178.634 175.800 0.040 0.000 1.097 26 F CA 1.059 59.040 58.000 -0.031 0.000 1.264 26 F CB -0.567 38.342 39.000 -0.153 0.000 1.001 26 F HN 0.255 nan 8.300 nan 0.000 0.479 27 A N -0.172 122.780 122.820 0.221 0.000 1.933 27 A HA -0.216 4.104 4.320 0.000 0.000 0.218 27 A C 2.320 179.976 177.584 0.121 0.000 1.175 27 A CA 1.643 53.768 52.037 0.148 0.000 0.628 27 A CB -0.809 18.256 19.000 0.108 0.000 0.814 27 A HN 0.343 nan 8.150 nan 0.000 0.444 28 R N -0.171 120.390 120.500 0.102 0.000 2.120 28 R HA -0.112 4.229 4.340 0.000 0.000 0.234 28 R C 0.622 176.979 176.300 0.095 0.000 1.123 28 R CA 1.446 57.592 56.100 0.076 0.000 0.975 28 R CB -0.080 30.251 30.300 0.051 0.000 0.866 28 R HN 0.394 nan 8.270 nan 0.000 0.446 29 E N -0.557 119.729 120.200 0.144 0.000 2.403 29 E HA 0.076 4.426 4.350 0.000 0.000 0.187 29 E C 0.691 177.410 176.600 0.198 0.000 1.073 29 E CA 0.624 57.134 56.400 0.183 0.000 0.888 29 E CB 0.756 30.638 29.700 0.303 0.000 1.035 29 E HN 0.615 nan 8.360 nan 0.000 0.471 30 G N 1.099 109.995 108.800 0.159 0.000 2.159 30 G HA2 -0.308 3.652 3.960 0.000 0.000 0.256 30 G HA3 -0.308 3.652 3.960 0.000 0.000 0.256 30 G C 0.529 175.523 174.900 0.157 0.000 0.977 30 G CA 0.212 45.393 45.100 0.135 0.000 0.652 30 G HN 0.521 nan 8.290 nan 0.000 0.531 31 A N -0.409 122.536 122.820 0.209 0.000 2.351 31 A HA 0.744 5.064 4.320 0.000 0.000 0.257 31 A C 0.219 177.861 177.584 0.097 0.000 1.087 31 A CA -0.194 51.948 52.037 0.176 0.000 0.798 31 A CB 0.529 19.649 19.000 0.200 0.000 1.033 31 A HN 0.833 nan 8.150 nan 0.000 0.488 32 L N 2.289 123.545 121.223 0.055 0.000 2.268 32 L HA 0.335 4.675 4.340 0.000 0.000 0.289 32 L C -0.191 176.689 176.870 0.016 0.000 1.064 32 L CA 0.430 55.291 54.840 0.037 0.000 0.824 32 L CB 0.917 42.989 42.059 0.021 0.000 1.202 32 L HN 0.386 nan 8.230 nan 0.000 0.433 33 V N 2.886 122.824 119.914 0.041 0.000 2.427 33 V HA 0.790 4.910 4.120 0.000 0.000 0.286 33 V C 0.284 176.444 176.094 0.110 0.000 1.034 33 V CA -0.708 61.616 62.300 0.041 0.000 0.893 33 V CB 1.512 33.374 31.823 0.064 0.000 0.982 33 V HN 0.787 nan 8.190 nan 0.000 0.452 34 A N 6.446 129.354 122.820 0.148 0.000 2.311 34 A HA 0.879 5.199 4.320 0.000 0.000 0.306 34 A C -0.757 177.062 177.584 0.392 0.000 1.189 34 A CA -0.483 51.756 52.037 0.336 0.000 0.791 34 A CB 0.785 19.985 19.000 0.333 0.000 1.172 34 A HN 0.989 nan 8.150 nan 0.000 0.481 35 L N 1.017 122.487 121.223 0.410 0.000 2.333 35 L HA 0.992 5.332 4.340 0.000 0.000 0.269 35 L C -0.178 176.874 176.870 0.305 0.000 1.010 35 L CA -0.750 54.286 54.840 0.326 0.000 0.818 35 L CB 1.550 43.753 42.059 0.240 0.000 1.306 35 L HN 0.783 nan 8.230 nan 0.000 0.430 36 C N -0.636 118.666 119.300 0.002 0.000 2.848 36 C HA 0.944 5.404 4.460 0.000 0.000 0.317 36 C C -0.963 174.007 174.990 -0.032 0.000 1.260 36 C CA -0.272 58.613 59.018 -0.220 0.000 1.656 36 C CB 1.668 28.825 27.740 -0.972 0.000 2.174 36 C HN 1.075 nan 8.230 nan 0.000 0.479 37 D N -0.274 120.155 120.400 0.047 0.000 2.798 37 D HA 0.189 4.829 4.640 0.000 0.000 0.265 37 D C -0.128 176.248 176.300 0.127 0.000 1.223 37 D CA -0.534 53.537 54.000 0.118 0.000 0.743 37 D CB 1.626 42.559 40.800 0.221 0.000 1.276 37 D HN 0.675 nan 8.370 nan 0.000 0.421 38 L N 0.691 121.962 121.223 0.081 0.000 2.209 38 L HA 0.165 4.505 4.340 0.000 0.000 0.207 38 L C 1.036 177.972 176.870 0.111 0.000 1.094 38 L CA 0.588 55.472 54.840 0.073 0.000 0.790 38 L CB 0.075 42.157 42.059 0.038 0.000 0.932 38 L HN 0.080 nan 8.230 nan 0.000 0.447 39 R N 1.043 121.603 120.500 0.100 0.000 2.442 39 R HA 0.037 4.377 4.340 0.000 0.000 0.291 39 R C -1.372 174.965 176.300 0.063 0.000 1.069 39 R CA -1.207 54.928 56.100 0.060 0.000 1.022 39 R CB 0.346 30.654 30.300 0.014 0.000 0.976 39 R HN -0.014 nan 8.270 nan 0.000 0.443 40 P HA -0.139 nan 4.420 nan 0.000 0.222 40 P C 0.054 177.196 177.300 -0.264 0.000 1.147 40 P CA 1.121 64.203 63.100 -0.031 0.000 0.790 40 P CB 0.384 32.087 31.700 0.006 0.000 0.780 41 E N 0.246 120.318 120.200 -0.214 0.000 2.331 41 E HA -0.078 4.272 4.350 0.000 0.000 0.199 41 E C 2.252 178.600 176.600 -0.420 0.000 1.008 41 E CA 1.214 57.467 56.400 -0.245 0.000 0.843 41 E CB -1.352 28.264 29.700 -0.141 0.000 0.761 41 E HN 0.334 nan 8.360 nan 0.000 0.507 42 G N 0.998 109.374 108.800 -0.706 0.000 2.448 42 G HA2 -0.345 3.615 3.960 0.000 0.000 0.219 42 G HA3 -0.345 3.615 3.960 0.000 0.000 0.219 42 G C 1.435 175.570 174.900 -1.275 0.000 1.127 42 G CA 0.869 45.378 45.100 -0.985 0.000 0.766 42 G HN 0.261 nan 8.290 nan 0.000 0.552 43 K N 0.280 119.841 120.400 -1.398 0.000 2.026 43 K HA -0.127 4.194 4.320 0.000 0.000 0.208 43 K C 2.353 178.782 176.600 -0.285 0.000 1.048 43 K CA 1.598 57.512 56.287 -0.621 0.000 0.929 43 K CB -0.088 32.237 32.500 -0.291 0.000 0.713 43 K HN 0.177 nan 8.250 nan 0.000 0.439 44 E N 0.254 120.301 120.200 -0.255 0.000 2.150 44 E HA -0.119 4.232 4.350 0.000 0.000 0.193 44 E C 1.861 178.393 176.600 -0.114 0.000 0.985 44 E CA 0.873 57.188 56.400 -0.142 0.000 0.814 44 E CB -0.040 29.589 29.700 -0.118 0.000 0.752 44 E HN 0.099 nan 8.360 nan 0.000 0.466 45 V N 0.810 120.636 119.914 -0.147 0.000 2.307 45 V HA -0.267 3.853 4.120 0.000 0.000 0.245 45 V C 2.217 178.289 176.094 -0.036 0.000 1.045 45 V CA 1.823 64.076 62.300 -0.079 0.000 1.024 45 V CB -0.860 30.918 31.823 -0.076 0.000 0.651 45 V HN 0.355 nan 8.190 nan 0.000 0.449 46 A N -0.241 122.558 122.820 -0.037 0.000 1.908 46 A HA -0.262 4.058 4.320 0.000 0.000 0.218 46 A C 2.154 179.742 177.584 0.007 0.000 1.181 46 A CA 2.013 54.063 52.037 0.023 0.000 0.627 46 A CB -0.493 18.550 19.000 0.071 0.000 0.818 46 A HN 0.653 nan 8.150 nan 0.000 0.445 47 E N -0.265 119.925 120.200 -0.017 0.000 2.077 47 E HA -0.095 4.255 4.350 0.000 0.000 0.193 47 E C 2.278 178.874 176.600 -0.007 0.000 0.989 47 E CA 0.929 57.321 56.400 -0.013 0.000 0.800 47 E CB -0.298 29.387 29.700 -0.025 0.000 0.746 47 E HN 0.623 nan 8.360 nan 0.000 0.452 48 A N 1.690 124.502 122.820 -0.012 0.000 1.969 48 A HA -0.124 4.197 4.320 0.000 0.000 0.218 48 A C 2.220 179.810 177.584 0.009 0.000 1.169 48 A CA 1.178 53.212 52.037 -0.005 0.000 0.635 48 A CB -0.651 18.342 19.000 -0.011 0.000 0.810 48 A HN 0.414 nan 8.150 nan 0.000 0.445 49 I N -5.113 115.468 120.570 0.018 0.000 3.883 49 I HA 0.465 4.635 4.170 0.000 0.000 0.326 49 I C 1.144 177.284 176.117 0.038 0.000 1.283 49 I CA 0.609 61.930 61.300 0.034 0.000 1.161 49 I CB -0.016 38.013 38.000 0.049 0.000 1.012 49 I HN 0.346 nan 8.210 nan 0.000 0.421 50 G N 1.412 110.229 108.800 0.029 0.000 2.160 50 G HA2 -0.172 3.788 3.960 0.000 0.000 0.244 50 G HA3 -0.172 3.788 3.960 0.000 0.000 0.244 50 G C 0.343 175.266 174.900 0.037 0.000 1.022 50 G CA -0.009 45.109 45.100 0.029 0.000 0.741 50 G HN 0.838 nan 8.290 nan 0.000 0.508 51 G N -0.915 107.911 108.800 0.044 0.000 2.857 51 G HA2 0.942 4.902 3.960 0.000 0.000 0.217 51 G HA3 0.942 4.902 3.960 0.000 0.000 0.217 51 G C -0.050 174.878 174.900 0.047 0.000 1.357 51 G CA 0.033 45.168 45.100 0.058 0.000 1.033 51 G HN 1.598 nan 8.290 nan 0.000 0.571 52 A N -1.104 121.756 122.820 0.067 0.000 2.355 52 A HA 0.694 5.014 4.320 0.000 0.000 0.317 52 A C -1.654 175.900 177.584 -0.050 0.000 1.094 52 A CA -0.531 51.484 52.037 -0.037 0.000 0.764 52 A CB 1.465 20.451 19.000 -0.023 0.000 1.230 52 A HN 0.869 nan 8.150 nan 0.000 0.448 53 F N 1.818 121.529 119.950 -0.399 0.000 2.480 53 F HA 0.825 5.352 4.527 0.000 0.000 0.329 53 F C -1.721 173.712 175.800 -0.612 0.000 1.091 53 F CA -1.704 56.111 58.000 -0.307 0.000 0.972 53 F CB 1.278 40.184 39.000 -0.156 0.000 1.150 53 F HN 0.400 nan 8.300 nan 0.000 0.467 54 F N 4.071 123.455 119.950 -0.943 0.000 2.539 54 F HA 0.319 4.846 4.527 0.000 0.000 0.328 54 F C -0.300 174.815 175.800 -1.142 0.000 1.148 54 F CA -0.739 56.792 58.000 -0.780 0.000 0.940 54 F CB 1.833 40.739 39.000 -0.158 0.000 1.194 54 F HN 0.446 nan 8.300 nan 0.000 0.438 55 Q N 3.406 122.729 119.800 -0.794 0.000 2.323 55 Q HA 0.591 4.931 4.340 0.000 0.000 0.257 55 Q C -1.491 174.411 176.000 -0.165 0.000 1.022 55 Q CA -0.126 55.448 55.803 -0.382 0.000 0.919 55 Q CB 0.801 29.484 28.738 -0.092 0.000 1.220 55 Q HN 0.594 nan 8.270 nan 0.000 0.427 56 V N 3.462 123.287 119.914 -0.149 0.000 2.841 56 V HA 0.213 4.333 4.120 0.000 0.000 0.310 56 V C -0.936 175.109 176.094 -0.080 0.000 1.090 56 V CA -0.963 61.267 62.300 -0.117 0.000 0.930 56 V CB 2.113 33.803 31.823 -0.223 0.000 1.014 56 V HN 0.735 nan 8.190 nan 0.000 0.425 57 D N 3.282 123.657 120.400 -0.042 0.000 2.456 57 D HA 0.330 4.971 4.640 0.000 0.000 0.219 57 D C 0.928 177.214 176.300 -0.023 0.000 1.126 57 D CA -0.186 53.801 54.000 -0.022 0.000 0.890 57 D CB 1.207 42.005 40.800 -0.003 0.000 1.025 57 D HN 0.473 nan 8.370 nan 0.000 0.511 58 L N 2.591 123.792 121.223 -0.038 0.000 2.549 58 L HA -0.062 4.278 4.340 0.000 0.000 0.230 58 L C 2.083 178.957 176.870 0.008 0.000 1.162 58 L CA 0.617 55.442 54.840 -0.024 0.000 0.834 58 L CB -0.117 41.917 42.059 -0.042 0.000 0.947 58 L HN 0.498 nan 8.230 nan 0.000 0.452 59 E N 0.118 120.322 120.200 0.007 0.000 2.208 59 E HA -0.165 4.185 4.350 0.000 0.000 0.193 59 E C 0.652 177.266 176.600 0.023 0.000 0.988 59 E CA 0.267 56.675 56.400 0.013 0.000 0.828 59 E CB 0.318 30.024 29.700 0.010 0.000 0.763 59 E HN 0.306 nan 8.360 nan 0.000 0.478 60 D N 0.788 121.203 120.400 0.026 0.000 2.313 60 D HA -0.043 4.597 4.640 0.000 0.000 0.239 60 D C 0.909 177.246 176.300 0.062 0.000 1.142 60 D CA -0.024 53.996 54.000 0.034 0.000 0.847 60 D CB 1.181 41.996 40.800 0.024 0.000 1.082 60 D HN 0.274 nan 8.370 nan 0.000 0.480 61 E N 4.268 124.513 120.200 0.075 0.000 2.118 61 E HA -0.225 4.125 4.350 0.000 0.000 0.195 61 E C 1.193 177.887 176.600 0.157 0.000 0.992 61 E CA 0.625 57.114 56.400 0.149 0.000 0.804 61 E CB 0.087 29.823 29.700 0.059 0.000 0.741 61 E HN 0.324 nan 8.360 nan 0.000 0.458 62 R N 0.825 121.374 120.500 0.082 0.000 2.092 62 R HA -0.045 4.295 4.340 0.000 0.000 0.231 62 R C 2.144 178.470 176.300 0.044 0.000 1.119 62 R CA 1.134 57.269 56.100 0.058 0.000 0.970 62 R CB -0.350 29.970 30.300 0.033 0.000 0.864 62 R HN 0.382 nan 8.270 nan 0.000 0.440 63 E N 0.622 120.847 120.200 0.041 0.000 2.106 63 E HA -0.129 4.221 4.350 0.000 0.000 0.192 63 E C 2.083 178.709 176.600 0.043 0.000 0.984 63 E CA 0.770 57.188 56.400 0.030 0.000 0.806 63 E CB -0.056 29.654 29.700 0.017 0.000 0.750 63 E HN 0.339 nan 8.360 nan 0.000 0.458 64 R N 0.364 120.892 120.500 0.048 0.000 2.075 64 R HA -0.066 4.274 4.340 0.000 0.000 0.232 64 R C 2.532 178.800 176.300 -0.053 0.000 1.126 64 R CA 0.975 57.089 56.100 0.023 0.000 0.963 64 R CB -0.400 29.900 30.300 -0.001 0.000 0.858 64 R HN 0.011 nan 8.270 nan 0.000 0.435 65 V N 1.205 121.079 119.914 -0.066 0.000 2.295 65 V HA -0.274 3.846 4.120 0.000 0.000 0.246 65 V C 2.517 178.559 176.094 -0.087 0.000 1.049 65 V CA 1.897 64.139 62.300 -0.095 0.000 1.024 65 V CB -0.574 31.241 31.823 -0.013 0.000 0.648 65 V HN 0.321 nan 8.190 nan 0.000 0.447 66 R N -0.700 119.775 120.500 -0.040 0.000 2.081 66 R HA -0.216 4.124 4.340 0.000 0.000 0.235 66 R C 2.278 178.524 176.300 -0.090 0.000 1.131 66 R CA 2.049 58.118 56.100 -0.051 0.000 0.960 66 R CB -0.417 29.875 30.300 -0.012 0.000 0.856 66 R HN 0.482 nan 8.270 nan 0.000 0.436 67 F N 0.803 120.624 119.950 -0.214 0.000 2.102 67 F HA -0.169 4.359 4.527 0.000 0.000 0.298 67 F C 1.825 177.394 175.800 -0.385 0.000 1.105 67 F CA 1.490 59.291 58.000 -0.332 0.000 1.239 67 F CB -0.638 38.217 39.000 -0.242 0.000 0.991 67 F HN -0.181 nan 8.300 nan 0.000 0.474 68 V N 0.836 120.387 119.914 -0.604 0.000 2.358 68 V HA -0.260 3.860 4.120 0.000 0.000 0.246 68 V C 2.309 178.125 176.094 -0.464 0.000 1.047 68 V CA 2.191 64.092 62.300 -0.666 0.000 1.035 68 V CB -0.790 30.796 31.823 -0.395 0.000 0.658 68 V HN 0.358 nan 8.190 nan 0.000 0.452 69 E N 0.054 120.068 120.200 -0.311 0.000 2.031 69 E HA -0.244 4.106 4.350 0.000 0.000 0.193 69 E C 2.267 178.744 176.600 -0.204 0.000 0.994 69 E CA 1.526 57.803 56.400 -0.205 0.000 0.800 69 E CB -0.171 29.443 29.700 -0.143 0.000 0.752 69 E HN 0.673 nan 8.360 nan 0.000 0.447 70 E N 0.532 120.561 120.200 -0.285 0.000 2.077 70 E HA -0.166 4.184 4.350 0.000 0.000 0.193 70 E C 2.099 178.493 176.600 -0.344 0.000 0.989 70 E CA 0.824 57.076 56.400 -0.247 0.000 0.800 70 E CB -0.092 29.441 29.700 -0.279 0.000 0.746 70 E HN 0.210 nan 8.360 nan 0.000 0.452 71 A N 1.547 123.921 122.820 -0.743 0.000 1.873 71 A HA -0.097 4.223 4.320 0.000 0.000 0.215 71 A C 2.406 179.838 177.584 -0.254 0.000 1.186 71 A CA 1.645 53.320 52.037 -0.604 0.000 0.616 71 A CB -0.625 17.814 19.000 -0.935 0.000 0.823 71 A HN 0.289 nan 8.150 nan 0.000 0.442 72 A N -1.526 121.137 122.820 -0.262 0.000 1.902 72 A HA -0.141 4.179 4.320 0.000 0.000 0.217 72 A C 2.158 179.711 177.584 -0.051 0.000 1.181 72 A CA 1.760 53.710 52.037 -0.145 0.000 0.623 72 A CB -0.828 18.088 19.000 -0.139 0.000 0.818 72 A HN 0.724 nan 8.150 nan 0.000 0.443 73 Y N 0.526 120.757 120.300 -0.114 0.000 2.145 73 Y HA -0.070 4.480 4.550 0.000 0.000 0.286 73 Y C 2.671 178.564 175.900 -0.012 0.000 1.145 73 Y CA 1.266 59.334 58.100 -0.055 0.000 1.148 73 Y CB -0.551 37.882 38.460 -0.044 0.000 0.981 73 Y HN 0.305 nan 8.280 nan 0.000 0.507 74 A N 0.131 122.984 122.820 0.056 0.000 1.902 74 A HA -0.128 4.192 4.320 0.000 0.000 0.217 74 A C 2.248 179.811 177.584 -0.036 0.000 1.181 74 A CA 1.883 53.948 52.037 0.047 0.000 0.623 74 A CB -1.033 18.138 19.000 0.286 0.000 0.818 74 A HN 0.533 nan 8.150 nan 0.000 0.443 75 L N -2.133 119.073 121.223 -0.028 0.000 2.179 75 L HA 0.144 4.484 4.340 0.000 0.000 0.208 75 L C 2.083 178.906 176.870 -0.077 0.000 1.096 75 L CA 0.856 55.672 54.840 -0.040 0.000 0.779 75 L CB -0.497 41.540 42.059 -0.038 0.000 0.922 75 L HN 0.609 nan 8.230 nan 0.000 0.443 76 G N 0.874 109.607 108.800 -0.112 0.000 2.213 76 G HA2 -0.253 3.707 3.960 0.000 0.000 0.236 76 G HA3 -0.253 3.707 3.960 0.000 0.000 0.236 76 G C 0.371 175.225 174.900 -0.077 0.000 0.991 76 G CA 0.273 45.305 45.100 -0.114 0.000 0.629 76 G HN 0.525 nan 8.290 nan 0.000 0.517 77 R N -1.997 118.461 120.500 -0.071 0.000 2.728 77 R HA 0.649 4.989 4.340 0.000 0.000 0.274 77 R C -1.895 174.361 176.300 -0.074 0.000 1.032 77 R CA -0.839 55.225 56.100 -0.061 0.000 0.866 77 R CB 1.209 31.484 30.300 -0.041 0.000 1.263 77 R HN 0.494 nan 8.270 nan 0.000 0.475 78 V N 1.515 121.384 119.914 -0.076 0.000 2.482 78 V HA 0.295 4.415 4.120 0.000 0.000 0.295 78 V C -0.603 175.449 176.094 -0.070 0.000 1.026 78 V CA -0.466 61.777 62.300 -0.095 0.000 0.856 78 V CB 1.649 33.400 31.823 -0.121 0.000 1.001 78 V HN 0.925 nan 8.190 nan 0.000 0.424 79 D N 2.488 122.846 120.400 -0.070 0.000 2.473 79 D HA 0.227 4.867 4.640 0.000 0.000 0.230 79 D C -0.060 176.208 176.300 -0.052 0.000 1.097 79 D CA 0.787 54.767 54.000 -0.033 0.000 0.861 79 D CB 2.203 43.014 40.800 0.018 0.000 1.114 79 D HN 0.347 nan 8.370 nan 0.000 0.500 80 V N 1.607 121.441 119.914 -0.133 0.000 2.932 80 V HA 0.359 4.479 4.120 0.000 0.000 0.307 80 V C -1.392 174.580 176.094 -0.204 0.000 1.147 80 V CA -0.935 61.258 62.300 -0.179 0.000 0.951 80 V CB 3.112 34.728 31.823 -0.344 0.000 1.031 80 V HN -0.040 nan 8.190 nan 0.000 0.426 81 L N 4.942 126.084 121.223 -0.136 0.000 2.381 81 L HA 0.853 5.194 4.340 0.000 0.000 0.274 81 L C -1.110 175.724 176.870 -0.060 0.000 0.988 81 L CA -0.199 54.583 54.840 -0.096 0.000 0.824 81 L CB 2.062 44.086 42.059 -0.058 0.000 1.263 81 L HN 0.432 nan 8.230 nan 0.000 0.410 82 V N 4.985 124.876 119.914 -0.038 0.000 2.350 82 V HA 0.464 4.584 4.120 0.000 0.000 0.285 82 V C -0.314 175.801 176.094 0.034 0.000 1.014 82 V CA -0.696 61.613 62.300 0.015 0.000 0.831 82 V CB 1.335 33.190 31.823 0.054 0.000 1.000 82 V HN 0.728 nan 8.190 nan 0.000 0.433 83 N N 3.900 122.618 118.700 0.031 0.000 2.482 83 N HA 0.124 4.864 4.740 0.000 0.000 0.242 83 N C 0.684 176.213 175.510 0.033 0.000 1.100 83 N CA 0.137 53.204 53.050 0.029 0.000 0.946 83 N CB 0.954 39.452 38.487 0.018 0.000 1.227 83 N HN 0.795 nan 8.380 nan 0.000 0.508 84 N N 1.350 120.073 118.700 0.038 0.000 2.397 84 N HA 0.073 4.813 4.740 0.000 0.000 0.190 84 N C 0.150 175.685 175.510 0.043 0.000 1.099 84 N CA -0.207 52.871 53.050 0.046 0.000 0.876 84 N CB 0.347 38.869 38.487 0.059 0.000 1.143 84 N HN 0.388 nan 8.380 nan 0.000 0.468 85 A N 0.386 123.222 122.820 0.027 0.000 2.511 85 A HA 0.571 4.892 4.320 0.000 0.000 0.242 85 A C 0.042 177.647 177.584 0.035 0.000 1.069 85 A CA 0.453 52.504 52.037 0.025 0.000 0.763 85 A CB -0.156 18.843 19.000 -0.002 0.000 1.001 85 A HN 0.506 nan 8.150 nan 0.000 0.498 86 A N 1.535 124.388 122.820 0.055 0.000 2.601 86 A HA 0.711 5.031 4.320 0.000 0.000 0.291 86 A C -0.564 177.077 177.584 0.095 0.000 1.075 86 A CA 0.011 52.096 52.037 0.080 0.000 0.671 86 A CB 0.592 19.669 19.000 0.129 0.000 1.277 86 A HN 1.897 nan 8.150 nan 0.000 0.417 87 I N -2.835 117.801 120.570 0.110 0.000 3.264 87 I HA 1.007 5.177 4.170 0.000 0.000 0.315 87 I C -0.237 175.964 176.117 0.140 0.000 1.154 87 I CA -1.199 60.155 61.300 0.089 0.000 0.962 87 I CB 2.041 40.071 38.000 0.049 0.000 1.265 87 I HN 1.297 nan 8.210 nan 0.000 0.463 88 A N 1.423 124.284 122.820 0.069 0.000 2.566 88 A HA 0.956 5.276 4.320 0.000 0.000 0.292 88 A C -1.226 176.386 177.584 0.047 0.000 1.112 88 A CA -0.430 51.647 52.037 0.066 0.000 0.707 88 A CB 1.796 20.730 19.000 -0.110 0.000 1.302 88 A HN 1.429 nan 8.150 nan 0.000 0.409 89 A N 1.716 124.577 122.820 0.068 0.000 2.605 89 A HA 0.717 5.037 4.320 0.000 0.000 0.293 89 A C -2.914 174.722 177.584 0.086 0.000 1.216 89 A CA -1.389 50.694 52.037 0.076 0.000 0.742 89 A CB 0.107 19.169 19.000 0.103 0.000 1.170 89 A HN 0.487 nan 8.150 nan 0.000 0.443 90 P HA 0.390 nan 4.420 nan 0.000 0.263 90 P C 0.543 177.890 177.300 0.078 0.000 1.175 90 P CA 1.401 64.537 63.100 0.060 0.000 0.761 90 P CB 0.717 32.443 31.700 0.044 0.000 0.794 91 G N 0.861 109.711 108.800 0.083 0.000 2.348 91 G HA2 0.277 4.238 3.960 0.000 0.000 0.606 91 G HA3 0.277 4.238 3.960 0.000 0.000 0.606 91 G C -0.418 174.543 174.900 0.102 0.000 1.466 91 G CA -0.287 44.864 45.100 0.084 0.000 0.950 91 G HN 0.620 nan 8.290 nan 0.000 0.657 92 S N 0.293 116.039 115.700 0.077 0.000 2.686 92 S HA 0.741 5.211 4.470 0.000 0.000 0.270 92 S C 1.978 176.612 174.600 0.058 0.000 1.194 92 S CA 0.641 58.885 58.200 0.073 0.000 0.990 92 S CB 1.521 64.748 63.200 0.046 0.000 1.029 92 S HN 2.308 nan 8.310 nan 0.000 0.560 93 A N -0.049 122.786 122.820 0.026 0.000 2.070 93 A HA 0.072 4.392 4.320 0.000 0.000 0.220 93 A C 2.039 179.590 177.584 -0.055 0.000 1.159 93 A CA 1.047 53.052 52.037 -0.053 0.000 0.656 93 A CB -1.069 17.876 19.000 -0.091 0.000 0.800 93 A HN 0.769 nan 8.150 nan 0.000 0.453 94 L N -0.667 120.544 121.223 -0.020 0.000 2.313 94 L HA -0.065 4.275 4.340 0.000 0.000 0.214 94 L C 2.588 179.454 176.870 -0.008 0.000 1.119 94 L CA 1.596 56.425 54.840 -0.019 0.000 0.809 94 L CB -0.256 41.798 42.059 -0.007 0.000 0.933 94 L HN 0.645 nan 8.230 nan 0.000 0.449 95 T N -5.069 109.490 114.554 0.010 0.000 2.978 95 T HA 0.122 4.472 4.350 0.000 0.000 0.248 95 T C 0.681 175.401 174.700 0.033 0.000 1.018 95 T CA -0.138 61.974 62.100 0.020 0.000 1.026 95 T CB -0.070 68.815 68.868 0.030 0.000 1.032 95 T HN -0.055 nan 8.240 nan 0.000 0.485 96 V N 2.728 122.672 119.914 0.050 0.000 2.763 96 V HA 0.313 4.433 4.120 0.000 0.000 0.306 96 V C 0.059 176.189 176.094 0.059 0.000 1.059 96 V CA -0.497 61.856 62.300 0.087 0.000 1.138 96 V CB 0.273 32.198 31.823 0.171 0.000 0.940 96 V HN 0.418 nan 8.190 nan 0.000 0.489 97 R N 4.773 125.321 120.500 0.080 0.000 2.457 97 R HA 0.354 4.694 4.340 0.000 0.000 0.284 97 R C 1.123 177.482 176.300 0.098 0.000 1.024 97 R CA -0.619 55.517 56.100 0.060 0.000 1.025 97 R CB 1.009 31.343 30.300 0.056 0.000 1.063 97 R HN 0.755 nan 8.270 nan 0.000 0.493 98 L N 3.092 124.348 121.223 0.055 0.000 2.042 98 L HA -0.171 4.169 4.340 0.000 0.000 0.210 98 L C -0.801 176.168 176.870 0.164 0.000 1.076 98 L CA 1.657 56.547 54.840 0.084 0.000 0.749 98 L CB -1.035 41.035 42.059 0.019 0.000 0.893 98 L HN 0.513 nan 8.230 nan 0.000 0.432 99 P HA -0.209 nan 4.420 nan 0.000 0.215 99 P C 1.291 178.663 177.300 0.121 0.000 1.153 99 P CA 1.448 64.610 63.100 0.104 0.000 0.853 99 P CB -0.062 31.678 31.700 0.068 0.000 0.788 100 E N -1.050 119.227 120.200 0.129 0.000 2.152 100 E HA -0.200 4.150 4.350 0.000 0.000 0.192 100 E C 2.024 178.719 176.600 0.159 0.000 0.983 100 E CA 0.698 57.170 56.400 0.120 0.000 0.818 100 E CB -1.348 28.417 29.700 0.108 0.000 0.758 100 E HN 0.342 nan 8.360 nan 0.000 0.467 101 W N 2.710 124.026 121.300 0.027 0.000 2.355 101 W HA -0.096 4.564 4.660 0.000 0.000 0.309 101 W C 1.815 178.349 176.519 0.025 0.000 1.206 101 W CA 1.588 58.951 57.345 0.029 0.000 1.284 101 W CB -0.223 29.252 29.460 0.024 0.000 1.145 101 W HN -0.012 nan 8.180 nan 0.000 0.502 102 R N 0.027 120.669 120.500 0.236 0.000 2.120 102 R HA -0.148 4.193 4.340 0.000 0.000 0.234 102 R C 2.533 178.825 176.300 -0.013 0.000 1.123 102 R CA 1.456 57.615 56.100 0.099 0.000 0.975 102 R CB -0.599 29.799 30.300 0.163 0.000 0.866 102 R HN 0.177 nan 8.270 nan 0.000 0.446 103 R N 0.837 121.344 120.500 0.011 0.000 2.075 103 R HA -0.092 4.249 4.340 0.000 0.000 0.232 103 R C 2.035 178.308 176.300 -0.045 0.000 1.126 103 R CA 1.206 57.304 56.100 -0.004 0.000 0.963 103 R CB -0.065 30.248 30.300 0.021 0.000 0.858 103 R HN 0.050 nan 8.270 nan 0.000 0.435 104 V N 1.283 121.147 119.914 -0.083 0.000 2.343 104 V HA -0.237 3.883 4.120 0.000 0.000 0.247 104 V C 2.228 178.213 176.094 -0.182 0.000 1.051 104 V CA 1.300 63.532 62.300 -0.114 0.000 1.036 104 V CB -0.366 31.375 31.823 -0.137 0.000 0.654 104 V HN 0.240 nan 8.190 nan 0.000 0.451 105 L N -0.094 120.960 121.223 -0.282 0.000 2.093 105 L HA -0.136 4.204 4.340 0.000 0.000 0.208 105 L C 2.456 179.248 176.870 -0.131 0.000 1.085 105 L CA 1.926 56.609 54.840 -0.260 0.000 0.755 105 L CB -0.830 41.044 42.059 -0.310 0.000 0.904 105 L HN 0.392 nan 8.230 nan 0.000 0.435 106 E N -0.605 119.543 120.200 -0.088 0.000 2.051 106 E HA -0.163 4.187 4.350 0.000 0.000 0.192 106 E C 2.152 178.734 176.600 -0.030 0.000 0.991 106 E CA 1.559 57.934 56.400 -0.042 0.000 0.799 106 E CB -0.148 29.539 29.700 -0.020 0.000 0.748 106 E HN 0.206 nan 8.360 nan 0.000 0.449 107 V N 1.124 121.019 119.914 -0.032 0.000 2.379 107 V HA -0.163 3.957 4.120 0.000 0.000 0.245 107 V C 1.674 177.754 176.094 -0.024 0.000 1.044 107 V CA 1.926 64.216 62.300 -0.017 0.000 1.036 107 V CB -0.609 31.210 31.823 -0.007 0.000 0.664 107 V HN 0.269 nan 8.190 nan 0.000 0.453 108 N N -0.649 118.022 118.700 -0.049 0.000 2.416 108 N HA 0.016 4.756 4.740 0.000 0.000 0.177 108 N C 1.271 176.734 175.510 -0.077 0.000 1.036 108 N CA 0.747 53.758 53.050 -0.065 0.000 0.901 108 N CB 0.322 38.747 38.487 -0.104 0.000 0.976 108 N HN 0.394 nan 8.380 nan 0.000 0.444 109 L N -1.089 120.087 121.223 -0.078 0.000 2.641 109 L HA 0.266 4.606 4.340 0.000 0.000 0.207 109 L C 1.681 178.530 176.870 -0.037 0.000 1.049 109 L CA 1.110 55.909 54.840 -0.069 0.000 0.866 109 L CB -0.639 41.361 42.059 -0.097 0.000 1.264 109 L HN -0.123 nan 8.230 nan 0.000 0.483 110 T N 0.455 114.989 114.554 -0.033 0.000 2.777 110 T HA -0.053 4.297 4.350 0.000 0.000 0.266 110 T C 1.851 176.571 174.700 0.033 0.000 1.040 110 T CA 1.387 63.481 62.100 -0.010 0.000 1.141 110 T CB -0.416 68.439 68.868 -0.021 0.000 0.868 110 T HN 0.427 nan 8.240 nan 0.000 0.444 111 A N 2.131 124.972 122.820 0.034 0.000 1.883 111 A HA -0.030 4.290 4.320 0.000 0.000 0.217 111 A C 0.137 177.758 177.584 0.061 0.000 1.186 111 A CA 1.364 53.441 52.037 0.066 0.000 0.624 111 A CB -1.601 17.419 19.000 0.034 0.000 0.822 111 A HN 0.364 nan 8.150 nan 0.000 0.444 112 P HA -0.168 nan 4.420 nan 0.000 0.218 112 P C 1.848 179.167 177.300 0.031 0.000 1.149 112 P CA 1.193 64.306 63.100 0.021 0.000 0.817 112 P CB -0.163 31.537 31.700 0.001 0.000 0.785 113 M N -1.170 118.452 119.600 0.038 0.000 2.067 113 M HA -0.215 4.265 4.480 0.000 0.000 0.260 113 M C 2.092 178.450 176.300 0.095 0.000 1.069 113 M CA 2.018 57.344 55.300 0.043 0.000 1.117 113 M CB -1.475 31.140 32.600 0.025 0.000 1.334 113 M HN 0.086 nan 8.290 nan 0.000 0.407 114 H N -0.095 118.969 119.070 -0.010 0.000 2.293 114 H HA -0.130 4.426 4.556 0.000 0.000 0.300 114 H C 2.165 177.491 175.328 -0.004 0.000 1.082 114 H CA 1.727 57.771 56.048 -0.007 0.000 1.308 114 H CB 0.041 29.800 29.762 -0.004 0.000 1.375 114 H HN 0.386 nan 8.280 nan 0.000 0.495 115 L N -0.009 121.212 121.223 -0.003 0.000 2.083 115 L HA -0.177 4.164 4.340 0.000 0.000 0.209 115 L C 2.788 179.628 176.870 -0.049 0.000 1.083 115 L CA 1.031 55.826 54.840 -0.075 0.000 0.752 115 L CB -0.294 41.765 42.059 0.001 0.000 0.899 115 L HN 0.234 nan 8.230 nan 0.000 0.433 116 S N -0.186 115.509 115.700 -0.009 0.000 2.368 116 S HA -0.157 4.313 4.470 0.000 0.000 0.225 116 S C 2.195 176.784 174.600 -0.018 0.000 1.030 116 S CA 1.194 59.386 58.200 -0.014 0.000 0.999 116 S CB -0.244 62.955 63.200 -0.001 0.000 0.844 116 S HN 0.510 nan 8.310 nan 0.000 0.459 117 A N 1.391 124.214 122.820 0.004 0.000 1.898 117 A HA 0.028 4.348 4.320 0.000 0.000 0.216 117 A C 2.104 179.674 177.584 -0.023 0.000 1.181 117 A CA 1.065 53.107 52.037 0.009 0.000 0.620 117 A CB -0.679 18.357 19.000 0.060 0.000 0.819 117 A HN 0.444 nan 8.150 nan 0.000 0.442 118 L N -0.769 120.415 121.223 -0.064 0.000 2.017 118 L HA -0.173 4.167 4.340 0.000 0.000 0.208 118 L C 3.080 179.885 176.870 -0.109 0.000 1.073 118 L CA 1.133 55.906 54.840 -0.110 0.000 0.745 118 L CB -0.566 41.368 42.059 -0.208 0.000 0.894 118 L HN 0.418 nan 8.230 nan 0.000 0.432 119 A N -0.006 122.748 122.820 -0.109 0.000 1.930 119 A HA -0.114 4.206 4.320 0.000 0.000 0.217 119 A C 2.542 180.080 177.584 -0.077 0.000 1.175 119 A CA 1.533 53.505 52.037 -0.109 0.000 0.627 119 A CB -0.659 18.280 19.000 -0.101 0.000 0.815 119 A HN 0.389 nan 8.150 nan 0.000 0.443 120 A N 0.086 122.873 122.820 -0.055 0.000 1.908 120 A HA -0.196 4.124 4.320 0.000 0.000 0.218 120 A C 2.206 179.766 177.584 -0.039 0.000 1.181 120 A CA 1.670 53.683 52.037 -0.039 0.000 0.627 120 A CB -0.462 18.522 19.000 -0.026 0.000 0.818 120 A HN 0.558 nan 8.150 nan 0.000 0.445 121 R N -0.465 120.009 120.500 -0.042 0.000 2.120 121 R HA -0.100 4.240 4.340 0.000 0.000 0.234 121 R C 1.937 178.211 176.300 -0.044 0.000 1.123 121 R CA 1.389 57.466 56.100 -0.038 0.000 0.975 121 R CB -0.165 30.112 30.300 -0.038 0.000 0.866 121 R HN 0.490 nan 8.270 nan 0.000 0.446 122 E N 0.335 120.499 120.200 -0.061 0.000 2.112 122 E HA -0.083 4.267 4.350 0.000 0.000 0.190 122 E C 1.949 178.518 176.600 -0.052 0.000 0.979 122 E CA 1.011 57.372 56.400 -0.064 0.000 0.814 122 E CB -0.065 29.580 29.700 -0.092 0.000 0.762 122 E HN 0.386 nan 8.360 nan 0.000 0.460 123 M N 0.120 119.689 119.600 -0.050 0.000 2.279 123 M HA -0.099 4.381 4.480 0.000 0.000 0.264 123 M C 2.316 178.600 176.300 -0.026 0.000 1.062 123 M CA 1.012 56.289 55.300 -0.038 0.000 1.099 123 M CB -0.170 32.408 32.600 -0.036 0.000 1.394 123 M HN -0.048 nan 8.290 nan 0.000 0.426 124 R N 0.635 121.119 120.500 -0.025 0.000 2.127 124 R HA -0.148 4.192 4.340 0.000 0.000 0.238 124 R C 1.867 178.157 176.300 -0.017 0.000 1.134 124 R CA 1.362 57.451 56.100 -0.018 0.000 0.975 124 R CB -0.026 30.264 30.300 -0.018 0.000 0.865 124 R HN 0.355 nan 8.270 nan 0.000 0.447 125 K N -0.236 120.151 120.400 -0.021 0.000 2.283 125 K HA -0.069 4.252 4.320 0.000 0.000 0.202 125 K C 1.392 177.982 176.600 -0.016 0.000 1.048 125 K CA 1.291 57.567 56.287 -0.019 0.000 0.948 125 K CB 0.316 32.801 32.500 -0.024 0.000 0.742 125 K HN 0.186 nan 8.250 nan 0.000 0.458 126 V N -3.644 116.261 119.914 -0.016 0.000 3.214 126 V HA 0.446 4.566 4.120 0.000 0.000 0.330 126 V C 0.735 176.826 176.094 -0.005 0.000 1.403 126 V CA 0.021 62.314 62.300 -0.010 0.000 1.143 126 V CB -0.010 31.807 31.823 -0.011 0.000 1.098 126 V HN 0.328 nan 8.190 nan 0.000 0.463 127 G N -1.057 107.739 108.800 -0.006 0.000 2.143 127 G HA2 0.257 4.218 3.960 0.000 0.000 0.249 127 G HA3 0.257 4.218 3.960 0.000 0.000 0.249 127 G C 0.965 175.865 174.900 -0.000 0.000 0.981 127 G CA 0.127 45.226 45.100 -0.002 0.000 0.665 127 G HN 2.341 nan 8.290 nan 0.000 0.528 128 G N -2.362 106.436 108.800 -0.003 0.000 2.331 128 G HA2 0.622 4.582 3.960 0.000 0.000 0.479 128 G HA3 0.622 4.582 3.960 0.000 0.000 0.479 128 G C 0.548 175.449 174.900 0.001 0.000 1.262 128 G CA 0.885 45.985 45.100 -0.001 0.000 1.029 128 G HN 2.501 nan 8.290 nan 0.000 0.487 129 G N -1.789 107.014 108.800 0.006 0.000 2.392 129 G HA2 0.838 4.799 3.960 0.000 0.000 0.260 129 G HA3 0.838 4.799 3.960 0.000 0.000 0.260 129 G C -0.737 174.173 174.900 0.016 0.000 1.226 129 G CA 1.233 46.341 45.100 0.014 0.000 0.913 129 G HN 2.595 nan 8.290 nan 0.000 0.483 130 A N -0.850 121.979 122.820 0.015 0.000 2.549 130 A HA 0.839 5.159 4.320 0.000 0.000 0.297 130 A C -1.302 176.280 177.584 -0.003 0.000 1.061 130 A CA -0.495 51.552 52.037 0.016 0.000 0.690 130 A CB 1.301 20.333 19.000 0.053 0.000 1.287 130 A HN 0.997 nan 8.150 nan 0.000 0.402 131 I N 1.313 121.882 120.570 -0.002 0.000 2.545 131 I HA 0.540 4.710 4.170 0.000 0.000 0.292 131 I C -1.065 175.059 176.117 0.012 0.000 1.040 131 I CA -1.023 60.274 61.300 -0.006 0.000 1.068 131 I CB 2.279 40.272 38.000 -0.011 0.000 1.251 131 I HN 0.337 nan 8.210 nan 0.000 0.424 132 V N 5.215 125.144 119.914 0.024 0.000 2.483 132 V HA 0.412 4.532 4.120 0.000 0.000 0.297 132 V C -0.499 175.616 176.094 0.036 0.000 1.027 132 V CA -0.814 61.511 62.300 0.041 0.000 0.855 132 V CB 1.840 33.711 31.823 0.080 0.000 0.995 132 V HN 0.626 nan 8.190 nan 0.000 0.424 133 N N 2.737 121.453 118.700 0.026 0.000 2.430 133 N HA 0.464 5.204 4.740 0.000 0.000 0.292 133 N C -0.590 174.936 175.510 0.026 0.000 1.051 133 N CA -0.373 52.688 53.050 0.019 0.000 0.917 133 N CB 2.401 40.889 38.487 0.002 0.000 1.164 133 N HN 0.400 nan 8.380 nan 0.000 0.484 134 V N 2.162 122.093 119.914 0.030 0.000 2.320 134 V HA 0.375 4.495 4.120 0.000 0.000 0.265 134 V C 0.924 177.029 176.094 0.018 0.000 1.048 134 V CA -0.331 61.992 62.300 0.038 0.000 0.865 134 V CB 0.060 31.916 31.823 0.054 0.000 1.043 134 V HN 0.786 nan 8.190 nan 0.000 0.474 135 A N 4.200 127.025 122.820 0.008 0.000 3.591 135 A HA 0.892 5.212 4.320 0.000 0.000 0.163 135 A C 0.470 178.052 177.584 -0.003 0.000 1.876 135 A CA 0.261 52.281 52.037 -0.028 0.000 1.380 135 A CB 0.814 19.794 19.000 -0.033 0.000 1.777 135 A HN 0.891 nan 8.150 nan 0.000 0.720 136 S N -3.613 112.085 115.700 -0.003 0.000 2.622 136 S HA 0.293 4.763 4.470 0.000 0.000 0.275 136 S C 0.409 175.046 174.600 0.062 0.000 1.112 136 S CA 0.078 58.309 58.200 0.053 0.000 0.837 136 S CB 0.663 63.913 63.200 0.083 0.000 1.082 136 S HN 1.769 nan 8.310 nan 0.000 0.456 137 V N 1.516 121.490 119.914 0.101 0.000 2.720 137 V HA 0.015 4.136 4.120 0.000 0.000 0.256 137 V C 1.649 177.854 176.094 0.184 0.000 1.082 137 V CA 1.714 64.102 62.300 0.147 0.000 1.101 137 V CB -1.000 30.882 31.823 0.099 0.000 0.693 137 V HN 0.819 nan 8.190 nan 0.000 0.479 138 Q N 0.867 120.751 119.800 0.141 0.000 2.431 138 Q HA 0.173 4.513 4.340 0.000 0.000 0.210 138 Q C 1.845 177.859 176.000 0.023 0.000 0.958 138 Q CA 0.651 56.541 55.803 0.145 0.000 0.957 138 Q CB 0.221 29.126 28.738 0.278 0.000 1.007 138 Q HN 0.822 nan 8.270 nan 0.000 0.511 139 G N -0.685 108.102 108.800 -0.022 0.000 2.848 139 G HA2 0.091 4.051 3.960 0.000 0.000 0.213 139 G HA3 0.091 4.051 3.960 0.000 0.000 0.213 139 G C 1.097 175.935 174.900 -0.103 0.000 1.101 139 G CA -0.125 44.918 45.100 -0.096 0.000 0.778 139 G HN 0.171 nan 8.290 nan 0.000 0.536 140 L N -0.997 120.165 121.223 -0.102 0.000 2.515 140 L HA 0.491 4.831 4.340 0.000 0.000 0.223 140 L C -0.002 176.435 176.870 -0.720 0.000 1.079 140 L CA 0.174 54.802 54.840 -0.354 0.000 0.857 140 L CB 0.276 42.156 42.059 -0.298 0.000 1.050 140 L HN 0.027 nan 8.230 nan 0.000 0.476 141 F N -1.106 118.855 119.950 0.018 0.000 2.692 141 F HA 0.715 5.242 4.527 0.000 0.000 0.320 141 F C 0.111 175.935 175.800 0.039 0.000 1.123 141 F CA -0.949 57.077 58.000 0.043 0.000 0.961 141 F CB 1.232 40.265 39.000 0.055 0.000 1.383 141 F HN -0.328 nan 8.300 nan 0.000 0.483 142 A N 0.194 123.165 122.820 0.252 0.000 2.389 142 A HA 0.890 5.211 4.320 0.000 0.000 0.293 142 A C -1.221 176.442 177.584 0.133 0.000 1.186 142 A CA -0.514 51.618 52.037 0.159 0.000 0.828 142 A CB 1.778 20.851 19.000 0.121 0.000 1.369 142 A HN 0.808 nan 8.150 nan 0.000 0.446 143 E N -0.412 119.848 120.200 0.101 0.000 2.429 143 E HA 0.491 4.841 4.350 0.000 0.000 0.276 143 E C -1.202 175.434 176.600 0.060 0.000 0.953 143 E CA -0.900 55.535 56.400 0.058 0.000 0.787 143 E CB 0.803 30.514 29.700 0.018 0.000 1.307 143 E HN 0.574 nan 8.360 nan 0.000 0.458 144 Q N 0.825 120.650 119.800 0.041 0.000 2.364 144 Q HA 0.067 4.408 4.340 0.000 0.000 0.267 144 Q C -0.665 175.368 176.000 0.054 0.000 0.999 144 Q CA 0.422 56.253 55.803 0.046 0.000 0.886 144 Q CB 0.362 29.121 28.738 0.035 0.000 1.243 144 Q HN 0.598 nan 8.270 nan 0.000 0.415 145 E N 1.337 121.574 120.200 0.062 0.000 2.269 145 E HA -0.281 4.069 4.350 0.000 0.000 0.223 145 E C -0.552 176.098 176.600 0.084 0.000 1.244 145 E CA 0.194 56.636 56.400 0.070 0.000 0.713 145 E CB -0.863 28.871 29.700 0.057 0.000 1.178 145 E HN 0.465 nan 8.360 nan 0.000 0.370 146 N N -1.472 117.293 118.700 0.109 0.000 2.545 146 N HA 0.330 5.071 4.740 0.000 0.000 0.283 146 N C 0.582 176.205 175.510 0.190 0.000 1.596 146 N CA 0.623 53.752 53.050 0.132 0.000 0.862 146 N CB 0.389 38.941 38.487 0.108 0.000 1.422 146 N HN 0.205 nan 8.380 nan 0.000 0.489 147 A N 0.484 123.430 122.820 0.210 0.000 1.873 147 A HA -0.101 4.219 4.320 0.000 0.000 0.218 147 A C 2.262 180.040 177.584 0.323 0.000 1.193 147 A CA 2.205 54.420 52.037 0.297 0.000 0.629 147 A CB -0.881 18.329 19.000 0.351 0.000 0.826 147 A HN 0.401 nan 8.150 nan 0.000 0.447 148 A N -1.889 121.094 122.820 0.273 0.000 1.902 148 A HA -0.119 4.201 4.320 0.000 0.000 0.217 148 A C 2.181 179.679 177.584 -0.144 0.000 1.181 148 A CA 1.778 53.718 52.037 -0.162 0.000 0.623 148 A CB -0.820 18.139 19.000 -0.068 0.000 0.818 148 A HN 0.727 nan 8.150 nan 0.000 0.443 149 Y N 1.087 121.339 120.300 -0.080 0.000 2.145 149 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 149 Y C 2.179 178.048 175.900 -0.051 0.000 1.145 149 Y CA 2.117 60.179 58.100 -0.063 0.000 1.148 149 Y CB -0.608 37.844 38.460 -0.012 0.000 0.981 149 Y HN 0.472 nan 8.280 nan 0.000 0.507 150 N N -0.317 118.432 118.700 0.080 0.000 2.120 150 N HA -0.203 4.537 4.740 0.000 0.000 0.188 150 N C 1.960 177.432 175.510 -0.063 0.000 1.024 150 N CA 1.034 54.091 53.050 0.013 0.000 0.852 150 N CB -0.331 38.219 38.487 0.105 0.000 1.003 150 N HN 0.440 nan 8.380 nan 0.000 0.424 151 A N 0.893 123.684 122.820 -0.048 0.000 1.898 151 A HA -0.145 4.175 4.320 0.000 0.000 0.216 151 A C 2.328 179.811 177.584 -0.169 0.000 1.181 151 A CA 1.804 53.802 52.037 -0.065 0.000 0.620 151 A CB -0.782 18.216 19.000 -0.002 0.000 0.819 151 A HN 0.413 nan 8.150 nan 0.000 0.442 152 S N -0.320 115.217 115.700 -0.272 0.000 2.368 152 S HA -0.129 4.341 4.470 0.000 0.000 0.224 152 S C 1.831 176.290 174.600 -0.236 0.000 1.029 152 S CA 1.309 59.351 58.200 -0.264 0.000 0.988 152 S CB -0.242 62.783 63.200 -0.291 0.000 0.838 152 S HN 0.404 nan 8.310 nan 0.000 0.462 153 K N 1.452 121.664 120.400 -0.313 0.000 2.155 153 K HA 0.123 4.443 4.320 0.000 0.000 0.203 153 K C 2.341 178.832 176.600 -0.181 0.000 1.052 153 K CA 1.143 57.251 56.287 -0.298 0.000 0.948 153 K CB -1.202 31.018 32.500 -0.466 0.000 0.728 153 K HN 0.544 nan 8.250 nan 0.000 0.448 154 G N 0.719 109.429 108.800 -0.150 0.000 2.408 154 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 154 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 154 G C 1.664 176.510 174.900 -0.089 0.000 1.150 154 G CA 0.976 46.013 45.100 -0.105 0.000 0.776 154 G HN 0.407 nan 8.290 nan 0.000 0.542 155 G N 0.754 109.499 108.800 -0.092 0.000 2.408 155 G HA2 -0.114 3.846 3.960 0.000 0.000 0.217 155 G HA3 -0.114 3.846 3.960 0.000 0.000 0.217 155 G C 1.716 176.573 174.900 -0.072 0.000 1.150 155 G CA 0.935 45.992 45.100 -0.073 0.000 0.776 155 G HN 0.385 nan 8.290 nan 0.000 0.542 156 L N 0.852 122.021 121.223 -0.090 0.000 2.083 156 L HA 0.026 4.366 4.340 0.000 0.000 0.209 156 L C 2.862 179.696 176.870 -0.060 0.000 1.083 156 L CA 1.227 56.023 54.840 -0.075 0.000 0.752 156 L CB -0.394 41.610 42.059 -0.091 0.000 0.899 156 L HN 0.079 nan 8.230 nan 0.000 0.433 157 V N -0.036 119.837 119.914 -0.068 0.000 2.295 157 V HA -0.276 3.844 4.120 0.000 0.000 0.246 157 V C 2.361 178.427 176.094 -0.047 0.000 1.049 157 V CA 2.027 64.294 62.300 -0.056 0.000 1.024 157 V CB -0.795 30.987 31.823 -0.067 0.000 0.648 157 V HN 0.536 nan 8.190 nan 0.000 0.447 158 N N -0.269 118.402 118.700 -0.048 0.000 2.354 158 N HA -0.080 4.660 4.740 0.000 0.000 0.179 158 N C 1.482 176.972 175.510 -0.033 0.000 1.021 158 N CA 0.648 53.675 53.050 -0.039 0.000 0.887 158 N CB -0.168 38.297 38.487 -0.037 0.000 0.974 158 N HN 0.385 nan 8.380 nan 0.000 0.437 159 L N 0.325 121.528 121.223 -0.034 0.000 2.093 159 L HA -0.038 4.302 4.340 0.000 0.000 0.208 159 L C 1.779 178.635 176.870 -0.024 0.000 1.085 159 L CA 1.668 56.491 54.840 -0.028 0.000 0.755 159 L CB -1.158 40.883 42.059 -0.029 0.000 0.904 159 L HN 0.070 nan 8.230 nan 0.000 0.435 160 T N -0.215 114.323 114.554 -0.027 0.000 2.720 160 T HA -0.185 4.165 4.350 0.000 0.000 0.268 160 T C 1.974 176.659 174.700 -0.024 0.000 1.037 160 T CA 1.754 63.840 62.100 -0.023 0.000 1.144 160 T CB -0.208 68.647 68.868 -0.021 0.000 0.864 160 T HN 0.408 nan 8.240 nan 0.000 0.444 161 R N 0.785 121.269 120.500 -0.027 0.000 2.075 161 R HA -0.029 4.311 4.340 0.000 0.000 0.232 161 R C 2.955 179.240 176.300 -0.026 0.000 1.126 161 R CA 1.442 57.525 56.100 -0.029 0.000 0.963 161 R CB -0.573 29.709 30.300 -0.029 0.000 0.858 161 R HN 0.307 nan 8.270 nan 0.000 0.435 162 S N 1.126 116.813 115.700 -0.023 0.000 2.359 162 S HA -0.106 4.364 4.470 0.000 0.000 0.224 162 S C 2.025 176.614 174.600 -0.018 0.000 1.035 162 S CA 1.064 59.252 58.200 -0.020 0.000 1.018 162 S CB -0.171 63.019 63.200 -0.017 0.000 0.876 162 S HN 0.218 nan 8.310 nan 0.000 0.448 163 L N 1.129 122.341 121.223 -0.018 0.000 2.046 163 L HA -0.070 4.271 4.340 0.000 0.000 0.208 163 L C 3.023 179.881 176.870 -0.020 0.000 1.077 163 L CA 1.219 56.050 54.840 -0.016 0.000 0.747 163 L CB -0.751 41.300 42.059 -0.014 0.000 0.896 163 L HN 0.452 nan 8.230 nan 0.000 0.432 164 A N 0.180 122.985 122.820 -0.025 0.000 1.908 164 A HA -0.172 4.148 4.320 0.000 0.000 0.218 164 A C 2.246 179.811 177.584 -0.032 0.000 1.181 164 A CA 1.523 53.541 52.037 -0.032 0.000 0.627 164 A CB -0.662 18.314 19.000 -0.041 0.000 0.818 164 A HN 0.366 nan 8.150 nan 0.000 0.445 165 L N -0.715 120.491 121.223 -0.029 0.000 2.027 165 L HA -0.142 4.198 4.340 0.000 0.000 0.206 165 L C 1.915 178.774 176.870 -0.019 0.000 1.074 165 L CA 1.410 56.235 54.840 -0.025 0.000 0.745 165 L CB -0.625 41.420 42.059 -0.022 0.000 0.898 165 L HN 0.285 nan 8.230 nan 0.000 0.433 166 D N -0.047 120.343 120.400 -0.016 0.000 2.269 166 D HA -0.041 4.599 4.640 0.000 0.000 0.208 166 D C 2.151 178.444 176.300 -0.012 0.000 0.963 166 D CA 1.014 55.006 54.000 -0.012 0.000 0.864 166 D CB 0.243 41.037 40.800 -0.010 0.000 0.936 166 D HN 0.325 nan 8.370 nan 0.000 0.505 167 L N 0.184 121.399 121.223 -0.014 0.000 2.585 167 L HA 0.232 4.572 4.340 0.000 0.000 0.226 167 L C 2.285 179.147 176.870 -0.013 0.000 1.113 167 L CA -0.035 54.797 54.840 -0.013 0.000 0.876 167 L CB -0.001 42.049 42.059 -0.014 0.000 1.072 167 L HN -0.108 nan 8.230 nan 0.000 0.468 168 A N 1.507 124.317 122.820 -0.015 0.000 1.908 168 A HA -0.126 4.195 4.320 0.000 0.000 0.218 168 A C -0.102 177.479 177.584 -0.006 0.000 1.181 168 A CA 1.608 53.636 52.037 -0.014 0.000 0.627 168 A CB -1.585 17.403 19.000 -0.020 0.000 0.818 168 A HN 0.265 nan 8.150 nan 0.000 0.445 169 P HA -0.066 nan 4.420 nan 0.000 0.222 169 P C 0.912 178.212 177.300 -0.001 0.000 1.147 169 P CA 0.731 63.830 63.100 -0.001 0.000 0.790 169 P CB -0.043 31.656 31.700 -0.002 0.000 0.780 170 L N -1.526 119.694 121.223 -0.004 0.000 2.592 170 L HA 0.204 4.544 4.340 0.000 0.000 0.227 170 L C 0.370 177.238 176.870 -0.003 0.000 1.127 170 L CA 0.012 54.849 54.840 -0.005 0.000 0.884 170 L CB -0.406 41.648 42.059 -0.008 0.000 1.065 170 L HN -0.052 nan 8.230 nan 0.000 0.457 171 R N 0.370 120.870 120.500 -0.000 0.000 3.532 171 R HA -0.133 4.207 4.340 0.000 0.000 0.284 171 R C -0.507 175.794 176.300 0.001 0.000 1.140 171 R CA 0.501 56.603 56.100 0.004 0.000 0.768 171 R CB -2.106 28.198 30.300 0.007 0.000 1.252 171 R HN 0.297 nan 8.270 nan 0.000 0.454 172 I N 1.048 121.615 120.570 -0.005 0.000 2.389 172 I HA 0.307 4.477 4.170 0.000 0.000 0.288 172 I C 0.600 176.710 176.117 -0.012 0.000 0.999 172 I CA -0.672 60.624 61.300 -0.007 0.000 1.129 172 I CB 1.603 39.596 38.000 -0.012 0.000 1.288 172 I HN 0.009 nan 8.210 nan 0.000 0.444 173 R N 4.665 125.158 120.500 -0.011 0.000 2.459 173 R HA 0.718 5.058 4.340 0.000 0.000 0.281 173 R C -1.079 175.209 176.300 -0.019 0.000 1.050 173 R CA -0.686 55.400 56.100 -0.023 0.000 1.055 173 R CB 1.923 32.207 30.300 -0.027 0.000 1.045 173 R HN 0.323 nan 8.270 nan 0.000 0.495 174 V N 3.223 123.122 119.914 -0.025 0.000 2.569 174 V HA 0.379 4.500 4.120 0.000 0.000 0.301 174 V C -0.563 175.520 176.094 -0.018 0.000 1.044 174 V CA -0.903 61.386 62.300 -0.017 0.000 0.874 174 V CB 1.697 33.509 31.823 -0.018 0.000 1.002 174 V HN 0.810 nan 8.190 nan 0.000 0.424 175 N N 1.971 120.667 118.700 -0.006 0.000 2.697 175 N HA 0.897 5.637 4.740 0.000 0.000 0.272 175 N C -0.828 174.690 175.510 0.014 0.000 1.381 175 N CA -0.447 52.603 53.050 0.001 0.000 0.797 175 N CB 2.755 41.245 38.487 0.006 0.000 1.523 175 N HN 0.800 nan 8.380 nan 0.000 0.518 176 A N 0.054 122.886 122.820 0.020 0.000 2.498 176 A HA 0.693 5.013 4.320 0.000 0.000 0.298 176 A C -0.721 176.888 177.584 0.041 0.000 1.075 176 A CA -0.627 51.425 52.037 0.025 0.000 0.714 176 A CB 1.080 20.084 19.000 0.007 0.000 1.299 176 A HN 0.366 nan 8.150 nan 0.000 0.407 177 V N -1.742 118.200 119.914 0.048 0.000 2.667 177 V HA 0.922 5.042 4.120 0.000 0.000 0.308 177 V C 0.151 176.274 176.094 0.049 0.000 1.048 177 V CA -0.299 62.036 62.300 0.058 0.000 0.928 177 V CB 1.435 33.300 31.823 0.070 0.000 1.004 177 V HN 1.850 nan 8.190 nan 0.000 0.444 178 A N 4.150 127.003 122.820 0.055 0.000 2.709 178 A HA 0.823 5.143 4.320 0.000 0.000 0.332 178 A C -2.727 174.900 177.584 0.071 0.000 1.241 178 A CA -1.676 50.395 52.037 0.056 0.000 0.782 178 A CB 0.336 19.369 19.000 0.055 0.000 1.109 178 A HN 0.734 nan 8.150 nan 0.000 0.472 179 P HA 0.321 nan 4.420 nan 0.000 0.271 179 P C 0.833 178.196 177.300 0.103 0.000 1.218 179 P CA 0.310 63.464 63.100 0.090 0.000 0.780 179 P CB 1.298 33.053 31.700 0.093 0.000 0.901 180 G N 0.824 109.700 108.800 0.126 0.000 2.695 180 G HA2 0.511 4.471 3.960 0.000 0.000 0.213 180 G HA3 0.511 4.471 3.960 0.000 0.000 0.213 180 G C -0.743 174.290 174.900 0.221 0.000 1.406 180 G CA -0.572 44.622 45.100 0.157 0.000 1.049 180 G HN 0.567 nan 8.290 nan 0.000 0.573 181 A N -0.055 123.019 122.820 0.423 0.000 2.438 181 A HA 0.500 4.820 4.320 0.000 0.000 0.280 181 A C -0.200 177.497 177.584 0.188 0.000 1.160 181 A CA 0.060 52.301 52.037 0.341 0.000 0.821 181 A CB -0.420 18.880 19.000 0.501 0.000 1.101 181 A HN 0.330 nan 8.150 nan 0.000 0.515 182 I N 1.957 122.621 120.570 0.157 0.000 2.441 182 I HA 0.369 4.539 4.170 0.000 0.000 0.295 182 I C 0.821 176.988 176.117 0.084 0.000 0.994 182 I CA -0.713 60.637 61.300 0.084 0.000 1.144 182 I CB 1.418 39.463 38.000 0.076 0.000 1.314 182 I HN 0.661 nan 8.210 nan 0.000 0.445 183 A N 5.047 127.891 122.820 0.039 0.000 2.981 183 A HA 0.416 4.737 4.320 0.000 0.000 0.280 183 A C 0.730 178.324 177.584 0.017 0.000 1.743 183 A CA -0.178 51.872 52.037 0.022 0.000 1.430 183 A CB -1.079 17.919 19.000 -0.003 0.000 1.085 183 A HN 0.811 nan 8.150 nan 0.000 0.597 184 T N -2.109 112.463 114.554 0.030 0.000 2.937 184 T HA 0.495 4.845 4.350 0.000 0.000 0.283 184 T C 0.750 175.454 174.700 0.008 0.000 1.012 184 T CA -0.432 61.682 62.100 0.023 0.000 0.997 184 T CB 0.861 69.753 68.868 0.040 0.000 1.136 184 T HN 0.279 nan 8.240 nan 0.000 0.551 185 E N 0.603 120.805 120.200 0.003 0.000 2.085 185 E HA -0.027 4.324 4.350 0.000 0.000 0.194 185 E C 2.343 178.938 176.600 -0.008 0.000 0.994 185 E CA 1.800 58.195 56.400 -0.008 0.000 0.801 185 E CB -0.938 28.758 29.700 -0.007 0.000 0.743 185 E HN 0.761 nan 8.360 nan 0.000 0.453 186 A N 0.298 123.122 122.820 0.008 0.000 1.908 186 A HA -0.177 4.143 4.320 0.000 0.000 0.218 186 A C 2.480 180.070 177.584 0.010 0.000 1.181 186 A CA 1.649 53.693 52.037 0.012 0.000 0.627 186 A CB -0.683 18.334 19.000 0.028 0.000 0.818 186 A HN 0.169 nan 8.150 nan 0.000 0.445 187 V N -0.094 119.835 119.914 0.024 0.000 2.407 187 V HA -0.096 4.024 4.120 0.000 0.000 0.245 187 V C 1.786 177.809 176.094 -0.118 0.000 1.041 187 V CA 1.267 63.567 62.300 0.000 0.000 1.040 187 V CB -0.579 31.297 31.823 0.089 0.000 0.671 187 V HN 0.532 nan 8.190 nan 0.000 0.455 188 L N 0.528 121.704 121.223 -0.077 0.000 2.873 188 L HA 0.120 4.460 4.340 0.000 0.000 0.252 188 L C 1.540 178.359 176.870 -0.085 0.000 1.266 188 L CA 0.673 55.456 54.840 -0.096 0.000 1.111 188 L CB -0.421 41.601 42.059 -0.062 0.000 1.440 188 L HN 0.457 nan 8.230 nan 0.000 0.427 189 E N -0.426 119.718 120.200 -0.093 0.000 3.001 189 E HA 0.050 4.400 4.350 0.000 0.000 0.211 189 E C 2.018 178.567 176.600 -0.084 0.000 1.026 189 E CA 0.713 57.072 56.400 -0.070 0.000 1.614 189 E CB 0.004 29.680 29.700 -0.040 0.000 1.672 189 E HN 0.259 nan 8.360 nan 0.000 0.869 190 A N 1.636 124.400 122.820 -0.094 0.000 1.940 190 A HA -0.104 4.216 4.320 0.000 0.000 0.219 190 A C 2.037 179.519 177.584 -0.171 0.000 1.176 190 A CA 1.221 53.205 52.037 -0.088 0.000 0.631 190 A CB -0.616 18.367 19.000 -0.029 0.000 0.814 190 A HN 0.347 nan 8.150 nan 0.000 0.446 191 I N -0.498 119.901 120.570 -0.285 0.000 2.252 191 I HA -0.105 4.065 4.170 0.000 0.000 0.245 191 I C 1.833 177.843 176.117 -0.178 0.000 1.102 191 I CA 0.467 61.575 61.300 -0.321 0.000 1.385 191 I CB -0.444 37.327 38.000 -0.382 0.000 1.064 191 I HN 0.367 nan 8.210 nan 0.000 0.414 201 R N 2.269 122.680 120.500 -0.149 0.000 2.127 201 R HA 0.082 4.423 4.340 0.000 0.000 0.228 201 R C 2.203 178.515 176.300 0.019 0.000 1.125 201 R CA 2.168 58.203 56.100 -0.107 0.000 0.904 201 R CB -0.450 29.804 30.300 -0.078 0.000 0.831 201 R HN 0.342 nan 8.270 nan 0.000 0.431 202 R N 0.261 120.784 120.500 0.037 0.000 2.105 202 R HA -0.112 4.229 4.340 0.000 0.000 0.239 202 R C 2.044 178.422 176.300 0.130 0.000 1.135 202 R CA 1.525 57.668 56.100 0.072 0.000 0.967 202 R CB -0.489 29.840 30.300 0.047 0.000 0.861 202 R HN 0.431 nan 8.270 nan 0.000 0.442 203 D N -0.113 120.386 120.400 0.164 0.000 2.103 203 D HA -0.200 4.440 4.640 0.000 0.000 0.190 203 D C 1.706 178.192 176.300 0.310 0.000 0.997 203 D CA 1.199 55.333 54.000 0.223 0.000 0.833 203 D CB -0.284 40.682 40.800 0.276 0.000 0.961 203 D HN 0.239 nan 8.370 nan 0.000 0.447 204 W N 1.756 123.084 121.300 0.047 0.000 2.358 204 W HA -0.060 4.600 4.660 0.000 0.000 0.303 204 W C 2.484 179.111 176.519 0.180 0.000 1.208 204 W CA 0.555 57.952 57.345 0.086 0.000 1.274 204 W CB -0.873 28.636 29.460 0.082 0.000 1.138 204 W HN 0.151 nan 8.180 nan 0.000 0.515 205 E N -0.284 120.134 120.200 0.363 0.000 2.058 205 E HA -0.197 4.153 4.350 0.000 0.000 0.194 205 E C 1.382 178.158 176.600 0.295 0.000 0.997 205 E CA 1.501 58.059 56.400 0.264 0.000 0.801 205 E CB -0.447 29.329 29.700 0.127 0.000 0.746 205 E HN 0.161 nan 8.360 nan 0.000 0.450 206 D N 0.489 121.003 120.400 0.189 0.000 2.392 206 D HA -0.066 4.574 4.640 0.000 0.000 0.228 206 D C 1.561 177.900 176.300 0.066 0.000 1.003 206 D CA 0.483 54.553 54.000 0.117 0.000 0.917 206 D CB 0.036 40.882 40.800 0.077 0.000 0.890 206 D HN 0.210 nan 8.370 nan 0.000 0.532 207 L N -0.053 121.197 121.223 0.045 0.000 2.478 207 L HA -0.041 4.299 4.340 0.000 0.000 0.223 207 L C 0.146 176.793 176.870 -0.371 0.000 1.140 207 L CA 0.631 55.339 54.840 -0.221 0.000 0.842 207 L CB -0.173 41.652 42.059 -0.390 0.000 0.953 207 L HN 0.027 nan 8.230 nan 0.000 0.452 208 H N -2.341 116.710 119.070 -0.032 0.000 2.573 208 H HA 0.432 4.989 4.556 0.000 0.000 0.351 208 H C 0.798 176.108 175.328 -0.030 0.000 1.163 208 H CA -0.233 55.792 56.048 -0.038 0.000 1.205 208 H CB 1.360 31.112 29.762 -0.017 0.000 1.605 208 H HN -0.133 nan 8.280 nan 0.000 0.525 209 A N 1.638 124.505 122.820 0.079 0.000 1.969 209 A HA -0.060 4.260 4.320 0.000 0.000 0.218 209 A C 1.670 179.280 177.584 0.044 0.000 1.169 209 A CA 1.084 53.142 52.037 0.036 0.000 0.635 209 A CB -0.635 18.371 19.000 0.009 0.000 0.810 209 A HN 0.676 nan 8.150 nan 0.000 0.445 210 L N -1.270 119.988 121.223 0.059 0.000 2.610 210 L HA 0.037 4.377 4.340 0.000 0.000 0.232 210 L C 0.389 177.273 176.870 0.023 0.000 1.149 210 L CA -0.016 54.840 54.840 0.026 0.000 0.872 210 L CB -0.337 41.725 42.059 0.004 0.000 0.992 210 L HN 0.374 nan 8.230 nan 0.000 0.447 211 R N 1.478 122.013 120.500 0.058 0.000 3.251 211 R HA -0.207 4.133 4.340 0.000 0.000 0.249 211 R C -0.209 176.106 176.300 0.025 0.000 0.949 211 R CA 0.607 56.743 56.100 0.060 0.000 0.645 211 R CB -1.741 28.584 30.300 0.042 0.000 1.065 211 R HN 0.606 nan 8.270 nan 0.000 0.452 212 R N -1.513 118.972 120.500 -0.026 0.000 2.728 212 R HA 0.435 4.775 4.340 0.000 0.000 0.274 212 R C -1.076 175.096 176.300 -0.212 0.000 1.032 212 R CA -1.196 54.863 56.100 -0.069 0.000 0.866 212 R CB 0.903 31.169 30.300 -0.056 0.000 1.263 212 R HN -0.001 nan 8.270 nan 0.000 0.475 213 L N 1.258 122.390 121.223 -0.150 0.000 2.418 213 L HA 0.474 4.814 4.340 0.000 0.000 0.265 213 L C 1.060 177.830 176.870 -0.167 0.000 1.143 213 L CA -0.273 54.453 54.840 -0.190 0.000 0.809 213 L CB 1.001 43.036 42.059 -0.039 0.000 1.124 213 L HN 0.906 nan 8.230 nan 0.000 0.456 214 G N 1.421 110.124 108.800 -0.162 0.000 2.537 214 G HA2 0.350 4.310 3.960 0.000 0.000 0.273 214 G HA3 0.350 4.310 3.960 0.000 0.000 0.273 214 G C -0.651 174.228 174.900 -0.035 0.000 1.189 214 G CA -0.603 44.447 45.100 -0.084 0.000 0.881 214 G HN 0.564 nan 8.290 nan 0.000 0.535 215 K N 1.536 121.923 120.400 -0.022 0.000 2.123 215 K HA 0.275 4.595 4.320 0.000 0.000 0.259 215 K C -1.780 174.823 176.600 0.004 0.000 0.960 215 K CA -1.648 54.634 56.287 -0.009 0.000 0.872 215 K CB 2.368 34.861 32.500 -0.012 0.000 1.079 215 K HN 0.081 nan 8.250 nan 0.000 0.440 216 P HA -0.195 nan 4.420 nan 0.000 0.216 216 P C 0.293 177.603 177.300 0.016 0.000 1.150 216 P CA 1.322 64.434 63.100 0.020 0.000 0.843 216 P CB 0.300 32.011 31.700 0.019 0.000 0.787 217 E N -0.267 119.937 120.200 0.007 0.000 2.153 217 E HA -0.181 4.169 4.350 0.000 0.000 0.194 217 E C 1.816 178.415 176.600 -0.000 0.000 0.988 217 E CA 1.095 57.496 56.400 0.001 0.000 0.811 217 E CB -0.804 28.895 29.700 -0.003 0.000 0.746 217 E HN 0.461 nan 8.360 nan 0.000 0.466 218 E N -0.109 120.091 120.200 0.001 0.000 2.152 218 E HA -0.091 4.259 4.350 0.000 0.000 0.192 218 E C 1.890 178.497 176.600 0.012 0.000 0.983 218 E CA 0.883 57.284 56.400 0.001 0.000 0.818 218 E CB 0.126 29.824 29.700 -0.004 0.000 0.758 218 E HN 0.097 nan 8.360 nan 0.000 0.467 219 V N 1.235 121.162 119.914 0.022 0.000 2.488 219 V HA -0.170 3.950 4.120 0.000 0.000 0.246 219 V C 2.313 178.427 176.094 0.033 0.000 1.046 219 V CA 1.559 63.881 62.300 0.036 0.000 1.053 219 V CB -0.499 31.352 31.823 0.047 0.000 0.679 219 V HN 0.276 nan 8.190 nan 0.000 0.458 220 A N -0.252 122.579 122.820 0.018 0.000 1.908 220 A HA -0.220 4.100 4.320 0.000 0.000 0.218 220 A C 2.180 179.745 177.584 -0.032 0.000 1.181 220 A CA 1.718 53.751 52.037 -0.007 0.000 0.627 220 A CB -0.413 18.576 19.000 -0.018 0.000 0.818 220 A HN 0.493 nan 8.150 nan 0.000 0.445 221 E N -0.087 120.106 120.200 -0.012 0.000 2.110 221 E HA -0.131 4.219 4.350 0.000 0.000 0.193 221 E C 2.313 178.948 176.600 0.058 0.000 0.988 221 E CA 1.255 57.656 56.400 0.002 0.000 0.804 221 E CB -0.607 29.093 29.700 -0.001 0.000 0.745 221 E HN 0.594 nan 8.360 nan 0.000 0.458 222 A N 0.798 123.658 122.820 0.067 0.000 1.930 222 A HA -0.105 4.215 4.320 0.000 0.000 0.217 222 A C 2.599 180.284 177.584 0.168 0.000 1.175 222 A CA 1.220 53.337 52.037 0.133 0.000 0.627 222 A CB -0.520 18.538 19.000 0.097 0.000 0.815 222 A HN 0.134 nan 8.150 nan 0.000 0.443 223 V N -0.369 119.603 119.914 0.096 0.000 2.358 223 V HA -0.222 3.898 4.120 0.000 0.000 0.246 223 V C 2.498 178.637 176.094 0.075 0.000 1.047 223 V CA 1.863 64.220 62.300 0.095 0.000 1.035 223 V CB -0.746 31.131 31.823 0.090 0.000 0.658 223 V HN 0.481 nan 8.190 nan 0.000 0.452 224 L N -0.948 120.241 121.223 -0.057 0.000 2.046 224 L HA -0.157 4.184 4.340 0.000 0.000 0.208 224 L C 2.181 179.175 176.870 0.207 0.000 1.077 224 L CA 1.995 56.768 54.840 -0.112 0.000 0.747 224 L CB -0.919 41.016 42.059 -0.207 0.000 0.896 224 L HN 0.392 nan 8.230 nan 0.000 0.432 225 F N -0.135 119.856 119.950 0.068 0.000 2.075 225 F HA -0.224 4.303 4.527 0.000 0.000 0.297 225 F C 2.149 178.021 175.800 0.119 0.000 1.113 225 F CA 1.613 59.665 58.000 0.085 0.000 1.218 225 F CB -0.435 38.592 39.000 0.046 0.000 0.984 225 F HN -0.057 nan 8.300 nan 0.000 0.472 226 L N -0.032 121.143 121.223 -0.079 0.000 2.191 226 L HA -0.146 4.194 4.340 0.000 0.000 0.212 226 L C 2.547 179.381 176.870 -0.060 0.000 1.103 226 L CA 1.035 55.772 54.840 -0.171 0.000 0.769 226 L CB -1.025 41.047 42.059 0.022 0.000 0.908 226 L HN 0.299 nan 8.230 nan 0.000 0.438 227 A N -0.684 122.202 122.820 0.110 0.000 2.169 227 A HA 0.036 4.356 4.320 0.000 0.000 0.212 227 A C 1.390 179.201 177.584 0.380 0.000 1.153 227 A CA 0.534 52.715 52.037 0.239 0.000 0.756 227 A CB -0.225 18.984 19.000 0.348 0.000 0.813 227 A HN 0.428 nan 8.150 nan 0.000 0.471 228 S N -0.984 114.877 115.700 0.268 0.000 2.669 228 S HA 0.355 4.825 4.470 0.000 0.000 0.270 228 S C 0.611 175.178 174.600 -0.054 0.000 1.225 228 S CA 0.068 58.328 58.200 0.101 0.000 0.991 228 S CB 1.236 64.419 63.200 -0.029 0.000 0.987 228 S HN 0.162 nan 8.310 nan 0.000 0.552 229 E N 0.489 120.639 120.200 -0.083 0.000 2.409 229 E HA 0.004 4.354 4.350 0.000 0.000 0.198 229 E C 1.289 177.853 176.600 -0.060 0.000 1.024 229 E CA 0.885 57.250 56.400 -0.059 0.000 0.861 229 E CB -0.137 29.530 29.700 -0.055 0.000 0.788 229 E HN 0.521 nan 8.360 nan 0.000 0.521 230 K N -0.344 120.008 120.400 -0.079 0.000 2.283 230 K HA 0.020 4.340 4.320 0.000 0.000 0.202 230 K C 1.079 177.625 176.600 -0.090 0.000 1.048 230 K CA 1.017 57.298 56.287 -0.010 0.000 0.948 230 K CB -0.053 32.525 32.500 0.129 0.000 0.742 230 K HN 0.116 nan 8.250 nan 0.000 0.458 231 A N 1.370 123.998 122.820 -0.320 0.000 2.684 231 A HA 0.096 4.416 4.320 0.000 0.000 0.288 231 A C 1.567 179.086 177.584 -0.108 0.000 1.337 231 A CA 0.118 51.940 52.037 -0.357 0.000 0.946 231 A CB -0.395 18.177 19.000 -0.713 0.000 1.093 231 A HN 0.233 nan 8.150 nan 0.000 0.543 232 S N -1.061 114.629 115.700 -0.016 0.000 2.440 232 S HA -0.138 4.332 4.470 0.000 0.000 0.238 232 S C 0.932 175.624 174.600 0.153 0.000 1.010 232 S CA 1.207 59.438 58.200 0.052 0.000 0.972 232 S CB -0.440 62.796 63.200 0.060 0.000 0.774 232 S HN 0.532 nan 8.310 nan 0.000 0.501 233 F N 1.622 121.561 119.950 -0.018 0.000 2.684 233 F HA 0.546 5.074 4.527 0.000 0.000 0.298 233 F C -0.281 175.520 175.800 0.001 0.000 1.120 233 F CA -1.813 56.186 58.000 -0.002 0.000 1.332 233 F CB 0.233 39.239 39.000 0.011 0.000 0.986 233 F HN 0.049 nan 8.300 nan 0.000 0.524 234 I N 0.757 121.298 120.570 -0.048 0.000 2.382 234 I HA 0.335 4.505 4.170 0.000 0.000 0.285 234 I C -0.094 175.958 176.117 -0.108 0.000 1.007 234 I CA -0.321 60.926 61.300 -0.088 0.000 1.142 234 I CB 1.637 39.621 38.000 -0.026 0.000 1.289 234 I HN -0.114 nan 8.210 nan 0.000 0.453 235 T N 3.288 117.760 114.554 -0.137 0.000 2.932 235 T HA 0.538 4.888 4.350 0.000 0.000 0.318 235 T C 0.427 175.072 174.700 -0.090 0.000 1.265 235 T CA 0.401 62.441 62.100 -0.101 0.000 1.036 235 T CB 1.564 70.368 68.868 -0.107 0.000 1.209 235 T HN 0.954 nan 8.240 nan 0.000 0.484 236 G N 1.647 110.412 108.800 -0.058 0.000 2.162 236 G HA2 0.013 3.974 3.960 0.000 0.000 0.260 236 G HA3 0.013 3.974 3.960 0.000 0.000 0.260 236 G C 0.334 175.212 174.900 -0.036 0.000 0.976 236 G CA 0.322 45.393 45.100 -0.048 0.000 0.655 236 G HN 1.312 nan 8.290 nan 0.000 0.533 237 A N 0.160 122.964 122.820 -0.027 0.000 2.304 237 A HA 0.766 5.086 4.320 0.000 0.000 0.301 237 A C 0.167 177.756 177.584 0.008 0.000 1.132 237 A CA -0.419 51.614 52.037 -0.006 0.000 0.819 237 A CB 0.597 19.602 19.000 0.008 0.000 1.094 237 A HN 0.621 nan 8.150 nan 0.000 0.492 238 I N 2.856 123.434 120.570 0.013 0.000 2.390 238 I HA 0.241 4.411 4.170 0.000 0.000 0.283 238 I C -0.782 175.357 176.117 0.037 0.000 1.016 238 I CA -0.377 60.934 61.300 0.019 0.000 1.151 238 I CB 0.855 38.857 38.000 0.003 0.000 1.293 238 I HN 0.527 nan 8.210 nan 0.000 0.458 239 L N 10.010 131.264 121.223 0.052 0.000 2.262 239 L HA 0.628 4.968 4.340 0.000 0.000 0.288 239 L C -2.551 174.355 176.870 0.060 0.000 1.035 239 L CA -1.627 53.251 54.840 0.064 0.000 0.820 239 L CB 1.227 43.341 42.059 0.091 0.000 1.204 239 L HN 0.213 nan 8.230 nan 0.000 0.424 240 P HA 0.184 nan 4.420 nan 0.000 0.276 240 P C -1.050 176.281 177.300 0.052 0.000 1.230 240 P CA -0.131 63.003 63.100 0.056 0.000 0.776 240 P CB 1.086 32.818 31.700 0.054 0.000 0.888 241 V N 3.436 123.385 119.914 0.058 0.000 2.313 241 V HA 0.187 4.307 4.120 0.000 0.000 0.262 241 V C -0.002 176.134 176.094 0.071 0.000 1.011 241 V CA -0.158 62.174 62.300 0.054 0.000 0.858 241 V CB 0.535 32.390 31.823 0.053 0.000 1.104 241 V HN 0.636 nan 8.190 nan 0.000 0.456 242 D N 1.076 121.523 120.400 0.078 0.000 2.620 242 D HA 0.199 4.839 4.640 0.000 0.000 0.260 242 D C 1.325 177.753 176.300 0.213 0.000 1.367 242 D CA 0.195 54.281 54.000 0.143 0.000 0.805 242 D CB 0.516 41.363 40.800 0.079 0.000 1.096 242 D HN 0.529 nan 8.370 nan 0.000 0.488 243 G N 0.315 109.182 108.800 0.113 0.000 2.233 243 G HA2 -0.072 3.888 3.960 0.000 0.000 0.270 243 G HA3 -0.072 3.888 3.960 0.000 0.000 0.270 243 G C 1.242 176.194 174.900 0.088 0.000 1.011 243 G CA 0.685 45.841 45.100 0.094 0.000 0.762 243 G HN 1.492 nan 8.290 nan 0.000 0.511 244 G N -1.358 107.466 108.800 0.041 0.000 2.157 244 G HA2 -0.285 3.675 3.960 0.000 0.000 0.239 244 G HA3 -0.285 3.675 3.960 0.000 0.000 0.239 244 G C 1.101 175.956 174.900 -0.075 0.000 0.982 244 G CA 1.363 46.456 45.100 -0.011 0.000 0.650 244 G HN 1.340 nan 8.290 nan 0.000 0.527 245 M N 1.059 120.601 119.600 -0.097 0.000 2.073 245 M HA -0.133 4.347 4.480 0.000 0.000 0.258 245 M C 2.630 178.728 176.300 -0.337 0.000 1.070 245 M CA 2.977 58.123 55.300 -0.256 0.000 1.103 245 M CB -0.370 32.021 32.600 -0.348 0.000 1.321 245 M HN 0.608 nan 8.290 nan 0.000 0.405 246 T N -1.930 112.458 114.554 -0.278 0.000 3.160 246 T HA 0.267 4.617 4.350 0.000 0.000 0.257 246 T C 1.353 175.873 174.700 -0.301 0.000 1.147 246 T CA 0.549 62.428 62.100 -0.368 0.000 1.064 246 T CB -0.453 68.333 68.868 -0.137 0.000 0.949 246 T HN 0.460 nan 8.240 nan 0.000 0.526 247 A N 0.374 123.061 122.820 -0.222 0.000 2.132 247 A HA 0.531 4.852 4.320 0.000 0.000 0.213 247 A C 1.213 178.691 177.584 -0.177 0.000 1.154 247 A CA 0.175 52.125 52.037 -0.145 0.000 0.753 247 A CB 0.002 18.953 19.000 -0.081 0.000 0.826 247 A HN 0.523 nan 8.150 nan 0.000 0.469 248 S N -2.326 113.196 115.700 -0.296 0.000 2.565 248 S HA 0.668 5.138 4.470 0.000 0.000 0.269 248 S C -1.397 172.949 174.600 -0.424 0.000 1.153 248 S CA -0.700 57.351 58.200 -0.248 0.000 0.835 248 S CB 0.547 63.683 63.200 -0.106 0.000 1.122 248 S HN 0.125 nan 8.310 nan 0.000 0.462 249 F N 0.000 119.889 119.950 -0.102 0.000 2.286 249 F HA 0.000 4.527 4.527 0.000 0.000 0.279 249 F CA 0.000 57.932 58.000 -0.114 0.000 1.383 249 F CB 0.000 38.942 39.000 -0.096 0.000 1.145 249 F HN 0.000 nan 8.300 nan 0.000 0.574