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 1njj_1_B DATA FIRST_RESID 20 DATA SEQUENCE NTRDALCKKI SXXXXXXGDP FFVADLGDIV RKHETWKKCL PRVTPFYAVK DATA SEQUENCE CNDDWRVLGT LAALGTGFDC ASNTEIQRVR GIGVPPEKII YANPCKQISH DATA SEQUENCE IRYARDSGVD VMTFDCVDEL EKVAKTHPKA KMVLRISTXX XXXXXXXXVK DATA SEQUENCE FGAKVEDCRF ILEQAKKLNI DVTGVSFHVG SGSTDASTFA QAISDSRFVF DATA SEQUENCE DMGTELGFNM HILDIGGGFP GTRDAPLKFE EIAGVINNAL EKHFPPDLKL DATA SEQUENCE TIVAEPGRYY VASAFTLAVN VIAKKVTXXX XXXXXXXXXX XXQSFMYYVN DATA SEQUENCE DGVYGSFNCI LYDHAVVRPL PQREPIPNEK LYPSSVWGPT CDGLDQIVER DATA SEQUENCE YYLPEMQVGE WLLFEDMGAY TVXXXXXXXX XXSPTIYYVV 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 20 N HA 0.000 nan 4.740 nan 0.000 0.220 20 N C 0.000 175.501 175.510 -0.015 0.000 1.280 20 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 20 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 21 T N 1.126 115.674 114.554 -0.009 0.000 2.770 21 T HA -0.005 4.345 4.350 -0.000 0.000 0.258 21 T C 1.327 176.025 174.700 -0.004 0.000 1.039 21 T CA 0.949 63.046 62.100 -0.005 0.000 1.143 21 T CB -0.142 68.727 68.868 0.001 0.000 0.866 21 T HN 0.495 nan 8.240 nan 0.000 0.428 22 R N 1.674 122.172 120.500 -0.003 0.000 2.371 22 R HA -0.056 4.284 4.340 -0.000 0.000 0.226 22 R C 0.816 177.109 176.300 -0.012 0.000 1.132 22 R CA 1.095 57.192 56.100 -0.005 0.000 1.027 22 R CB -0.219 30.079 30.300 -0.003 0.000 0.848 22 R HN 0.463 nan 8.270 nan 0.000 0.479 23 D N -0.932 119.458 120.400 -0.018 0.000 2.267 23 D HA 0.119 4.759 4.640 -0.000 0.000 0.297 23 D C 1.201 177.475 176.300 -0.043 0.000 1.087 23 D CA 0.316 54.300 54.000 -0.027 0.000 0.864 23 D CB 0.182 40.969 40.800 -0.022 0.000 1.557 23 D HN 0.147 nan 8.370 nan 0.000 0.523 24 A N 0.828 123.620 122.820 -0.046 0.000 2.216 24 A HA 0.000 4.320 4.320 -0.000 0.000 0.214 24 A C 2.055 179.571 177.584 -0.113 0.000 1.160 24 A CA 0.721 52.713 52.037 -0.075 0.000 0.725 24 A CB -0.287 18.674 19.000 -0.065 0.000 0.784 24 A HN 0.096 nan 8.150 nan 0.000 0.472 25 L N -1.088 120.095 121.223 -0.068 0.000 2.162 25 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 25 L C 1.150 177.963 176.870 -0.095 0.000 1.086 25 L CA 0.945 55.766 54.840 -0.032 0.000 0.778 25 L CB 0.005 42.074 42.059 0.015 0.000 0.928 25 L HN 0.446 nan 8.230 nan 0.000 0.446 26 C N -0.381 118.875 119.300 -0.073 0.000 2.439 26 C HA 0.298 4.758 4.460 -0.000 0.000 0.411 26 C C 1.399 176.345 174.990 -0.072 0.000 1.337 26 C CA -0.479 58.501 59.018 -0.063 0.000 1.716 26 C CB -1.763 25.956 27.740 -0.036 0.000 2.332 26 C HN 0.384 nan 8.230 nan 0.000 0.594 27 K N 1.088 121.422 120.400 -0.110 0.000 2.890 27 K HA 0.061 4.381 4.320 -0.000 0.000 0.202 27 K C 1.715 178.213 176.600 -0.171 0.000 1.592 27 K CA 0.064 56.275 56.287 -0.126 0.000 1.197 27 K CB 0.081 32.503 32.500 -0.130 0.000 1.913 27 K HN 0.318 nan 8.250 nan 0.000 0.550 28 K N 0.990 121.227 120.400 -0.271 0.000 2.404 28 K HA 0.249 4.569 4.320 -0.000 0.000 0.194 28 K C 0.195 176.595 176.600 -0.334 0.000 1.023 28 K CA 0.438 56.506 56.287 -0.364 0.000 1.094 28 K CB 0.269 32.397 32.500 -0.620 0.000 0.841 28 K HN 0.049 nan 8.250 nan 0.000 0.523 29 I N 2.894 123.303 120.570 -0.269 0.000 2.664 29 I HA 0.081 4.251 4.170 -0.000 0.000 0.291 29 I C -0.324 175.764 176.117 -0.047 0.000 1.120 29 I CA -0.504 60.689 61.300 -0.178 0.000 1.503 29 I CB -0.565 37.266 38.000 -0.281 0.000 1.506 29 I HN 0.313 nan 8.210 nan 0.000 0.621 38 D N 2.294 122.895 120.400 0.335 0.000 2.372 38 D HA 0.285 4.925 4.640 -0.000 0.000 0.243 38 D C -1.804 174.800 176.300 0.507 0.000 1.121 38 D CA -0.582 53.606 54.000 0.313 0.000 0.898 38 D CB 1.981 42.931 40.800 0.250 0.000 1.202 38 D HN 0.167 nan 8.370 nan 0.000 0.428 39 P HA 0.136 nan 4.420 nan 0.000 0.269 39 P C -0.760 176.703 177.300 0.271 0.000 1.215 39 P CA -0.140 63.136 63.100 0.293 0.000 0.780 39 P CB 0.367 32.136 31.700 0.116 0.000 0.898 40 F N -0.933 119.078 119.950 0.103 0.000 2.645 40 F HA 0.653 5.180 4.527 -0.000 0.000 0.310 40 F C -1.639 174.147 175.800 -0.024 0.000 1.102 40 F CA -1.622 56.419 58.000 0.067 0.000 0.952 40 F CB 0.875 40.023 39.000 0.247 0.000 1.326 40 F HN 0.062 nan 8.300 nan 0.000 0.456 41 F N 1.547 121.654 119.950 0.262 0.000 2.421 41 F HA 0.692 5.219 4.527 0.000 0.000 0.337 41 F C -0.415 175.468 175.800 0.138 0.000 1.105 41 F CA -1.184 56.897 58.000 0.136 0.000 1.049 41 F CB 2.140 41.226 39.000 0.144 0.000 1.139 41 F HN 0.341 nan 8.300 nan 0.000 0.479 42 V N 3.664 123.742 119.914 0.273 0.000 2.350 42 V HA 0.578 4.698 4.120 -0.000 0.000 0.285 42 V C -0.339 175.632 176.094 -0.205 0.000 1.014 42 V CA -0.747 61.606 62.300 0.088 0.000 0.831 42 V CB 1.235 33.142 31.823 0.139 0.000 1.000 42 V HN 0.809 nan 8.190 nan 0.000 0.433 43 A N 3.201 125.751 122.820 -0.449 0.000 2.260 43 A HA 0.609 4.929 4.320 -0.000 0.000 0.314 43 A C -0.305 177.124 177.584 -0.259 0.000 1.257 43 A CA -0.432 51.158 52.037 -0.745 0.000 0.871 43 A CB 0.642 18.902 19.000 -1.234 0.000 1.166 43 A HN 0.763 nan 8.150 nan 0.000 0.522 44 D N 3.386 123.681 120.400 -0.175 0.000 2.468 44 D HA 0.274 4.914 4.640 -0.000 0.000 0.218 44 D C 1.052 177.343 176.300 -0.016 0.000 1.155 44 D CA -0.214 53.753 54.000 -0.054 0.000 0.924 44 D CB 0.050 40.831 40.800 -0.033 0.000 1.029 44 D HN 0.465 nan 8.370 nan 0.000 0.515 45 L N 2.440 123.671 121.223 0.014 0.000 2.081 45 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 45 L C 2.384 179.265 176.870 0.018 0.000 1.080 45 L CA 1.417 56.274 54.840 0.028 0.000 0.754 45 L CB -0.423 41.651 42.059 0.025 0.000 0.893 45 L HN 0.490 nan 8.230 nan 0.000 0.433 46 G N -0.338 108.469 108.800 0.012 0.000 2.462 46 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.220 46 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.220 46 G C 1.175 176.080 174.900 0.008 0.000 1.121 46 G CA 1.078 46.185 45.100 0.011 0.000 0.758 46 G HN 0.411 nan 8.290 nan 0.000 0.559 47 D N -0.011 120.389 120.400 0.001 0.000 2.264 47 D HA -0.014 4.626 4.640 -0.000 0.000 0.208 47 D C 2.378 178.664 176.300 -0.024 0.000 0.966 47 D CA 0.405 54.397 54.000 -0.014 0.000 0.864 47 D CB -0.112 40.679 40.800 -0.015 0.000 0.933 47 D HN 0.420 nan 8.370 nan 0.000 0.499 48 I N -0.671 119.902 120.570 0.006 0.000 2.277 48 I HA -0.160 4.010 4.170 -0.000 0.000 0.243 48 I C 2.257 178.412 176.117 0.064 0.000 1.094 48 I CA 0.330 61.646 61.300 0.026 0.000 1.393 48 I CB -0.181 37.842 38.000 0.038 0.000 1.078 48 I HN -0.074 nan 8.210 nan 0.000 0.417 49 V N 1.299 121.251 119.914 0.062 0.000 2.469 49 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 49 V C 2.552 178.707 176.094 0.101 0.000 1.064 49 V CA 1.842 64.202 62.300 0.099 0.000 1.066 49 V CB -0.877 30.985 31.823 0.064 0.000 0.667 49 V HN 0.390 nan 8.190 nan 0.000 0.461 50 R N -0.359 120.167 120.500 0.044 0.000 2.090 50 R HA -0.051 4.289 4.340 -0.000 0.000 0.228 50 R C 2.390 178.697 176.300 0.013 0.000 1.110 50 R CA 0.659 56.774 56.100 0.025 0.000 0.973 50 R CB -0.270 30.028 30.300 -0.002 0.000 0.869 50 R HN 0.381 nan 8.270 nan 0.000 0.440 51 K N 0.160 120.527 120.400 -0.056 0.000 2.097 51 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 51 K C 1.921 178.536 176.600 0.024 0.000 1.049 51 K CA 1.367 57.534 56.287 -0.200 0.000 0.933 51 K CB -0.408 31.790 32.500 -0.503 0.000 0.717 51 K HN 0.234 nan 8.250 nan 0.000 0.442 52 H N 1.877 120.935 119.070 -0.021 0.000 2.293 52 H HA -0.053 4.503 4.556 -0.000 0.000 0.300 52 H C 1.750 177.187 175.328 0.182 0.000 1.082 52 H CA 1.671 57.806 56.048 0.144 0.000 1.308 52 H CB 0.123 30.018 29.762 0.221 0.000 1.375 52 H HN 0.094 nan 8.280 nan 0.000 0.495 53 E N -0.355 119.903 120.200 0.096 0.000 2.097 53 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 53 E C 2.195 178.830 176.600 0.059 0.000 1.000 53 E CA 1.809 58.211 56.400 0.004 0.000 0.804 53 E CB -0.647 29.067 29.700 0.022 0.000 0.740 53 E HN 0.566 nan 8.360 nan 0.000 0.454 54 T N 0.704 115.337 114.554 0.133 0.000 2.915 54 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 54 T C 1.331 176.193 174.700 0.270 0.000 1.071 54 T CA 0.804 63.019 62.100 0.191 0.000 1.132 54 T CB -0.135 68.873 68.868 0.234 0.000 0.878 54 T HN 0.372 nan 8.240 nan 0.000 0.479 55 W N 2.418 123.766 121.300 0.080 0.000 2.444 55 W HA 0.025 4.685 4.660 -0.000 0.000 0.308 55 W C 1.639 178.143 176.519 -0.026 0.000 1.183 55 W CA 0.730 58.078 57.345 0.004 0.000 1.340 55 W CB -0.278 29.117 29.460 -0.107 0.000 1.138 55 W HN 0.143 nan 8.180 nan 0.000 0.510 56 K N 0.507 120.997 120.400 0.149 0.000 2.286 56 K HA -0.247 4.073 4.320 -0.000 0.000 0.203 56 K C 1.877 178.433 176.600 -0.073 0.000 1.045 56 K CA 1.859 58.150 56.287 0.007 0.000 0.935 56 K CB -0.124 32.320 32.500 -0.093 0.000 0.737 56 K HN 0.096 nan 8.250 nan 0.000 0.460 57 K N 0.388 120.748 120.400 -0.066 0.000 2.141 57 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 57 K C 1.796 178.308 176.600 -0.146 0.000 1.045 57 K CA 1.075 57.314 56.287 -0.079 0.000 0.971 57 K CB -0.068 32.413 32.500 -0.032 0.000 0.795 57 K HN 0.021 nan 8.250 nan 0.000 0.459 58 C N 0.781 119.964 119.300 -0.196 0.000 2.514 58 C HA 0.311 4.771 4.460 -0.000 0.000 0.271 58 C C 0.619 175.319 174.990 -0.483 0.000 1.399 58 C CA -0.184 58.630 59.018 -0.339 0.000 1.765 58 C CB -0.727 26.746 27.740 -0.446 0.000 1.893 58 C HN 0.413 nan 8.230 nan 0.000 0.531 59 L N 1.037 121.931 121.223 -0.548 0.000 2.475 59 L HA 0.202 4.542 4.340 -0.000 0.000 0.253 59 L C -1.584 175.057 176.870 -0.382 0.000 1.483 59 L CA -0.789 53.696 54.840 -0.592 0.000 0.869 59 L CB 1.086 42.518 42.059 -1.046 0.000 1.086 59 L HN -0.033 nan 8.230 nan 0.000 0.514 60 P HA -0.135 nan 4.420 nan 0.000 0.218 60 P C 1.159 178.429 177.300 -0.050 0.000 1.149 60 P CA 1.165 64.203 63.100 -0.104 0.000 0.817 60 P CB 0.315 31.964 31.700 -0.086 0.000 0.785 61 R N -0.407 120.053 120.500 -0.067 0.000 2.240 61 R HA 0.121 4.461 4.340 -0.000 0.000 0.203 61 R C 0.382 176.694 176.300 0.020 0.000 1.011 61 R CA 0.237 56.326 56.100 -0.018 0.000 1.007 61 R CB 0.001 30.285 30.300 -0.026 0.000 0.911 61 R HN 0.102 nan 8.270 nan 0.000 0.468 62 V N 1.842 121.765 119.914 0.015 0.000 2.383 62 V HA 0.145 4.265 4.120 -0.000 0.000 0.275 62 V C 0.167 176.465 176.094 0.341 0.000 1.036 62 V CA -0.438 61.943 62.300 0.135 0.000 0.889 62 V CB 1.539 33.417 31.823 0.091 0.000 0.985 62 V HN 0.038 nan 8.190 nan 0.000 0.459 63 T N 8.609 123.340 114.554 0.296 0.000 2.780 63 T HA 0.318 4.668 4.350 -0.000 0.000 0.294 63 T C -2.364 172.506 174.700 0.284 0.000 0.949 63 T CA -0.814 61.455 62.100 0.282 0.000 1.074 63 T CB 1.308 70.316 68.868 0.234 0.000 0.910 63 T HN 0.532 nan 8.240 nan 0.000 0.501 64 P HA 0.393 nan 4.420 nan 0.000 0.286 64 P C -1.212 175.866 177.300 -0.370 0.000 1.269 64 P CA -0.589 62.366 63.100 -0.242 0.000 0.787 64 P CB 0.566 31.805 31.700 -0.768 0.000 0.920 65 F N 3.026 122.834 119.950 -0.237 0.000 2.382 65 F HA 0.225 4.752 4.527 -0.000 0.000 0.361 65 F C 0.463 176.134 175.800 -0.215 0.000 1.109 65 F CA -0.899 56.966 58.000 -0.225 0.000 1.031 65 F CB 0.732 39.671 39.000 -0.101 0.000 1.234 65 F HN 0.277 nan 8.300 nan 0.000 0.445 66 Y N 3.655 123.689 120.300 -0.444 0.000 2.677 66 Y HA 0.362 4.912 4.550 -0.000 0.000 0.335 66 Y C 0.405 176.267 175.900 -0.063 0.000 1.162 66 Y CA -1.201 56.686 58.100 -0.355 0.000 1.483 66 Y CB 0.356 38.469 38.460 -0.578 0.000 1.209 66 Y HN 0.646 nan 8.280 nan 0.000 0.528 67 A N 7.037 129.544 122.820 -0.522 0.000 2.770 67 A HA 0.222 4.542 4.320 -0.000 0.000 0.292 67 A C 1.165 178.239 177.584 -0.850 0.000 1.604 67 A CA 0.115 51.886 52.037 -0.443 0.000 1.271 67 A CB -1.042 17.870 19.000 -0.147 0.000 1.075 67 A HN 0.895 nan 8.150 nan 0.000 0.573 68 V N 3.534 123.062 119.914 -0.643 0.000 2.428 68 V HA -0.382 3.738 4.120 -0.000 0.000 0.255 68 V C 2.738 178.655 176.094 -0.294 0.000 1.080 68 V CA 2.534 64.567 62.300 -0.446 0.000 1.083 68 V CB -0.858 30.872 31.823 -0.155 0.000 0.665 68 V HN 1.058 nan 8.190 nan 0.000 0.461 69 K N -0.135 120.141 120.400 -0.207 0.000 2.211 69 K HA -0.256 4.064 4.320 -0.000 0.000 0.204 69 K C 2.219 178.814 176.600 -0.008 0.000 1.047 69 K CA 1.995 58.241 56.287 -0.068 0.000 0.935 69 K CB -1.063 31.444 32.500 0.012 0.000 0.728 69 K HN 0.503 nan 8.250 nan 0.000 0.452 70 C N 1.122 120.318 119.300 -0.172 0.000 2.425 70 C HA -0.003 4.457 4.460 -0.000 0.000 0.277 70 C C 0.594 175.351 174.990 -0.389 0.000 1.280 70 C CA 1.088 59.773 59.018 -0.555 0.000 1.744 70 C CB -1.334 26.043 27.740 -0.605 0.000 1.989 70 C HN 0.792 nan 8.230 nan 0.000 0.491 71 N N -0.712 117.884 118.700 -0.174 0.000 3.063 71 N HA 0.097 4.837 4.740 -0.000 0.000 0.242 71 N C -1.081 174.420 175.510 -0.015 0.000 1.146 71 N CA 0.036 52.991 53.050 -0.159 0.000 0.974 71 N CB 0.664 39.002 38.487 -0.249 0.000 1.584 71 N HN 0.353 nan 8.380 nan 0.000 0.636 72 D N 1.729 122.082 120.400 -0.078 0.000 2.491 72 D HA -0.006 4.634 4.640 -0.000 0.000 0.228 72 D C -0.308 175.944 176.300 -0.079 0.000 1.183 72 D CA -0.210 53.750 54.000 -0.067 0.000 0.827 72 D CB 0.062 40.777 40.800 -0.141 0.000 0.989 72 D HN 0.488 nan 8.370 nan 0.000 0.494 73 D N 0.233 120.624 120.400 -0.015 0.000 2.455 73 D HA -0.153 4.487 4.640 -0.000 0.000 0.241 73 D C 0.610 176.990 176.300 0.133 0.000 1.138 73 D CA -0.327 53.727 54.000 0.090 0.000 0.877 73 D CB 0.770 41.715 40.800 0.242 0.000 1.187 73 D HN 0.085 nan 8.370 nan 0.000 0.451 74 W N 3.799 125.111 121.300 0.020 0.000 2.318 74 W HA -0.184 4.476 4.660 -0.000 0.000 0.313 74 W C 2.040 178.500 176.519 -0.099 0.000 1.221 74 W CA 0.777 58.093 57.345 -0.049 0.000 1.266 74 W CB -0.325 29.100 29.460 -0.058 0.000 1.150 74 W HN 0.527 nan 8.180 nan 0.000 0.496 75 R N -0.460 120.106 120.500 0.111 0.000 2.115 75 R HA -0.097 4.243 4.340 -0.000 0.000 0.230 75 R C 2.139 178.439 176.300 -0.000 0.000 1.111 75 R CA 1.221 57.251 56.100 -0.116 0.000 0.976 75 R CB -1.363 28.605 30.300 -0.554 0.000 0.870 75 R HN 0.041 nan 8.270 nan 0.000 0.445 76 V N 0.762 120.730 119.914 0.091 0.000 2.343 76 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 76 V C 2.178 178.273 176.094 0.002 0.000 1.051 76 V CA 1.633 63.965 62.300 0.053 0.000 1.036 76 V CB -0.464 31.406 31.823 0.080 0.000 0.654 76 V HN 0.206 nan 8.190 nan 0.000 0.451 77 L N 0.323 121.593 121.223 0.078 0.000 2.027 77 L HA -0.031 4.309 4.340 -0.000 0.000 0.206 77 L C 2.710 179.656 176.870 0.126 0.000 1.074 77 L CA 1.750 56.665 54.840 0.126 0.000 0.745 77 L CB -1.265 40.783 42.059 -0.019 0.000 0.898 77 L HN 0.459 nan 8.230 nan 0.000 0.433 78 G N -0.629 108.220 108.800 0.080 0.000 2.418 78 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 78 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 78 G C 1.585 176.496 174.900 0.018 0.000 1.158 78 G CA 1.332 46.456 45.100 0.040 0.000 0.771 78 G HN 0.273 nan 8.290 nan 0.000 0.545 79 T N 1.287 115.836 114.554 -0.009 0.000 2.708 79 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 79 T C 2.431 177.090 174.700 -0.069 0.000 1.037 79 T CA 0.996 63.075 62.100 -0.036 0.000 1.146 79 T CB -0.224 68.620 68.868 -0.040 0.000 0.865 79 T HN 0.147 nan 8.240 nan 0.000 0.435 80 L N 0.618 121.777 121.223 -0.107 0.000 2.083 80 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 80 L C 2.980 179.735 176.870 -0.191 0.000 1.083 80 L CA 1.061 55.732 54.840 -0.282 0.000 0.752 80 L CB -0.635 41.144 42.059 -0.467 0.000 0.899 80 L HN 0.240 nan 8.230 nan 0.000 0.433 81 A N 0.159 123.046 122.820 0.113 0.000 1.858 81 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 81 A C 2.541 180.132 177.584 0.012 0.000 1.190 81 A CA 1.874 54.009 52.037 0.164 0.000 0.617 81 A CB -0.930 18.197 19.000 0.212 0.000 0.827 81 A HN 0.387 nan 8.150 nan 0.000 0.443 82 A N -0.427 122.394 122.820 0.002 0.000 1.978 82 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 82 A C 1.943 179.521 177.584 -0.010 0.000 1.170 82 A CA 1.542 53.575 52.037 -0.006 0.000 0.636 82 A CB -0.669 18.326 19.000 -0.008 0.000 0.810 82 A HN 0.496 nan 8.150 nan 0.000 0.448 83 L N -0.735 120.459 121.223 -0.049 0.000 2.675 83 L HA 0.129 4.469 4.340 -0.000 0.000 0.238 83 L C 1.531 178.407 176.870 0.009 0.000 1.155 83 L CA 0.432 55.268 54.840 -0.006 0.000 0.881 83 L CB -0.564 41.410 42.059 -0.140 0.000 1.008 83 L HN 0.585 nan 8.230 nan 0.000 0.443 84 G N 0.189 108.955 108.800 -0.056 0.000 2.198 84 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 84 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 84 G C 0.301 175.093 174.900 -0.179 0.000 1.042 84 G CA 0.507 45.572 45.100 -0.059 0.000 0.791 84 G HN 0.290 nan 8.290 nan 0.000 0.502 85 T N -0.726 113.597 114.554 -0.384 0.000 2.902 85 T HA 0.686 5.036 4.350 -0.000 0.000 0.280 85 T C 1.045 175.254 174.700 -0.819 0.000 0.992 85 T CA 0.690 62.405 62.100 -0.642 0.000 1.015 85 T CB 1.095 69.408 68.868 -0.926 0.000 1.044 85 T HN 1.115 nan 8.240 nan 0.000 0.520 86 G N 0.786 108.926 108.800 -1.101 0.000 2.461 86 G HA2 0.646 4.606 3.960 -0.000 0.000 0.329 86 G HA3 0.646 4.606 3.960 -0.000 0.000 0.329 86 G C -1.496 172.734 174.900 -1.117 0.000 1.170 86 G CA -0.588 43.699 45.100 -1.355 0.000 0.935 86 G HN 0.560 nan 8.290 nan 0.000 0.492 87 F N -0.195 119.641 119.950 -0.190 0.000 2.467 87 F HA 0.299 4.826 4.527 -0.000 0.000 0.336 87 F C -0.224 175.684 175.800 0.181 0.000 1.123 87 F CA -0.918 57.093 58.000 0.019 0.000 0.964 87 F CB 2.470 41.462 39.000 -0.015 0.000 1.136 87 F HN 0.340 nan 8.300 nan 0.000 0.447 88 D N 3.447 123.985 120.400 0.231 0.000 2.479 88 D HA 0.250 4.890 4.640 -0.000 0.000 0.218 88 D C -0.848 175.467 176.300 0.027 0.000 1.131 88 D CA -0.094 53.985 54.000 0.131 0.000 0.916 88 D CB 0.178 41.022 40.800 0.073 0.000 1.022 88 D HN 0.383 nan 8.370 nan 0.000 0.515 89 C N 2.939 122.242 119.300 0.005 0.000 2.401 89 C HA 0.751 5.211 4.460 -0.000 0.000 0.365 89 C C 1.368 176.271 174.990 -0.146 0.000 1.250 89 C CA -0.570 58.379 59.018 -0.114 0.000 2.131 89 C CB 0.574 28.199 27.740 -0.192 0.000 2.445 89 C HN 0.760 nan 8.230 nan 0.000 0.550 90 A N 1.866 124.596 122.820 -0.149 0.000 2.571 90 A HA 0.560 4.880 4.320 -0.000 0.000 0.274 90 A C 0.490 178.034 177.584 -0.066 0.000 1.196 90 A CA 0.266 52.279 52.037 -0.041 0.000 0.957 90 A CB -0.100 18.892 19.000 -0.014 0.000 1.150 90 A HN 1.079 nan 8.150 nan 0.000 0.539 91 S N -0.926 114.586 115.700 -0.313 0.000 2.615 91 S HA 0.272 4.742 4.470 -0.000 0.000 0.269 91 S C 0.517 174.843 174.600 -0.457 0.000 1.161 91 S CA -0.047 57.959 58.200 -0.323 0.000 0.817 91 S CB 0.466 63.523 63.200 -0.238 0.000 1.131 91 S HN 0.262 nan 8.310 nan 0.000 0.467 92 N N 0.986 119.411 118.700 -0.459 0.000 2.244 92 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 92 N C 1.442 176.815 175.510 -0.227 0.000 1.016 92 N CA 2.200 55.096 53.050 -0.255 0.000 0.866 92 N CB -1.441 36.839 38.487 -0.344 0.000 0.980 92 N HN 0.820 nan 8.380 nan 0.000 0.430 93 T N -0.790 113.597 114.554 -0.278 0.000 2.812 93 T HA 0.004 4.354 4.350 -0.000 0.000 0.264 93 T C 1.726 176.317 174.700 -0.181 0.000 1.042 93 T CA 0.869 62.838 62.100 -0.219 0.000 1.140 93 T CB -0.338 68.409 68.868 -0.203 0.000 0.870 93 T HN 0.245 nan 8.240 nan 0.000 0.445 94 E N 1.026 121.106 120.200 -0.200 0.000 2.110 94 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 94 E C 2.166 178.662 176.600 -0.174 0.000 0.988 94 E CA 1.064 57.349 56.400 -0.192 0.000 0.804 94 E CB -0.374 29.209 29.700 -0.195 0.000 0.745 94 E HN 0.537 nan 8.360 nan 0.000 0.458 95 I N 1.007 121.481 120.570 -0.160 0.000 2.202 95 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 95 I C 2.818 178.925 176.117 -0.016 0.000 1.091 95 I CA 1.144 62.380 61.300 -0.106 0.000 1.368 95 I CB -0.285 37.647 38.000 -0.112 0.000 1.058 95 I HN 0.152 nan 8.210 nan 0.000 0.410 96 Q N 1.202 121.057 119.800 0.092 0.000 2.124 96 Q HA -0.264 4.076 4.340 -0.000 0.000 0.202 96 Q C 2.365 178.348 176.000 -0.028 0.000 0.977 96 Q CA 1.595 57.464 55.803 0.109 0.000 0.850 96 Q CB -0.001 28.768 28.738 0.052 0.000 0.901 96 Q HN 0.365 nan 8.270 nan 0.000 0.429 97 R N -0.538 119.893 120.500 -0.115 0.000 2.062 97 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 97 R C 2.252 178.438 176.300 -0.191 0.000 1.136 97 R CA 1.615 57.599 56.100 -0.193 0.000 0.948 97 R CB -0.211 29.926 30.300 -0.272 0.000 0.845 97 R HN 0.177 nan 8.270 nan 0.000 0.430 98 V N 1.478 121.252 119.914 -0.234 0.000 2.287 98 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 98 V C 2.451 178.425 176.094 -0.201 0.000 1.053 98 V CA 1.729 63.828 62.300 -0.335 0.000 1.027 98 V CB -0.575 31.014 31.823 -0.389 0.000 0.646 98 V HN 0.336 nan 8.190 nan 0.000 0.447 99 R N 0.604 121.036 120.500 -0.114 0.000 2.159 99 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 99 R C 2.360 178.644 176.300 -0.026 0.000 1.131 99 R CA 1.307 57.372 56.100 -0.058 0.000 0.982 99 R CB -1.358 28.920 30.300 -0.037 0.000 0.868 99 R HN 0.602 nan 8.270 nan 0.000 0.453 100 G N 1.478 110.269 108.800 -0.014 0.000 2.422 100 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 100 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 100 G C 1.347 176.296 174.900 0.082 0.000 1.140 100 G CA 0.497 45.626 45.100 0.048 0.000 0.775 100 G HN 0.494 nan 8.290 nan 0.000 0.545 101 I N -2.405 118.199 120.570 0.056 0.000 3.812 101 I HA 0.499 4.669 4.170 -0.000 0.000 0.319 101 I C 1.375 177.492 176.117 -0.001 0.000 1.353 101 I CA 0.361 61.697 61.300 0.061 0.000 1.170 101 I CB -0.202 37.845 38.000 0.077 0.000 1.057 101 I HN 0.178 nan 8.210 nan 0.000 0.411 102 G N 1.155 109.952 108.800 -0.005 0.000 2.205 102 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.261 102 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.261 102 G C 0.273 175.169 174.900 -0.007 0.000 0.980 102 G CA 0.148 45.245 45.100 -0.006 0.000 0.632 102 G HN 0.340 nan 8.290 nan 0.000 0.533 103 V N 3.855 123.753 119.914 -0.026 0.000 2.599 103 V HA 0.316 4.436 4.120 -0.000 0.000 0.300 103 V C -0.788 175.313 176.094 0.012 0.000 1.034 103 V CA -0.314 61.986 62.300 -0.000 0.000 1.115 103 V CB 0.961 32.759 31.823 -0.043 0.000 0.934 103 V HN 0.345 nan 8.190 nan 0.000 0.485 104 P HA 0.235 nan 4.420 nan 0.000 0.279 104 P C -2.364 174.967 177.300 0.052 0.000 1.239 104 P CA -1.868 61.254 63.100 0.036 0.000 0.789 104 P CB 0.946 32.671 31.700 0.041 0.000 0.933 105 P HA -0.232 nan 4.420 nan 0.000 0.218 105 P C 1.207 178.558 177.300 0.084 0.000 1.154 105 P CA 1.815 64.940 63.100 0.042 0.000 0.872 105 P CB -0.116 31.598 31.700 0.023 0.000 0.790 106 E N -0.205 120.049 120.200 0.091 0.000 2.171 106 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 106 E C 1.424 178.139 176.600 0.193 0.000 0.997 106 E CA 1.156 57.629 56.400 0.122 0.000 0.810 106 E CB -0.688 29.075 29.700 0.104 0.000 0.738 106 E HN 0.353 nan 8.360 nan 0.000 0.467 107 K N 0.239 120.751 120.400 0.186 0.000 2.505 107 K HA 0.167 4.487 4.320 -0.000 0.000 0.192 107 K C -0.090 176.749 176.600 0.398 0.000 1.025 107 K CA 0.116 56.542 56.287 0.231 0.000 1.086 107 K CB 0.194 32.749 32.500 0.091 0.000 0.840 107 K HN 0.150 nan 8.250 nan 0.000 0.514 108 I N 1.155 121.929 120.570 0.340 0.000 2.493 108 I HA 0.336 4.506 4.170 -0.000 0.000 0.298 108 I C -0.315 175.926 176.117 0.206 0.000 0.998 108 I CA -0.909 60.571 61.300 0.300 0.000 1.137 108 I CB 1.867 39.948 38.000 0.135 0.000 1.310 108 I HN -0.136 nan 8.210 nan 0.000 0.445 109 I N 5.381 126.040 120.570 0.149 0.000 2.439 109 I HA 0.147 4.317 4.170 -0.000 0.000 0.283 109 I C -1.037 175.121 176.117 0.067 0.000 1.023 109 I CA -0.752 60.543 61.300 -0.008 0.000 1.100 109 I CB 1.630 39.484 38.000 -0.242 0.000 1.238 109 I HN 0.485 nan 8.210 nan 0.000 0.445 110 Y N 6.534 126.795 120.300 -0.065 0.000 2.530 110 Y HA 0.261 4.811 4.550 -0.000 0.000 0.340 110 Y C 1.075 176.920 175.900 -0.091 0.000 1.247 110 Y CA -1.066 56.995 58.100 -0.066 0.000 1.727 110 Y CB 0.368 38.783 38.460 -0.075 0.000 1.613 110 Y HN 0.627 nan 8.280 nan 0.000 0.464 111 A N 4.095 127.008 122.820 0.154 0.000 2.310 111 A HA -0.001 4.319 4.320 -0.000 0.000 0.230 111 A C 0.764 178.314 177.584 -0.057 0.000 1.294 111 A CA -0.219 51.822 52.037 0.007 0.000 0.898 111 A CB -0.958 18.024 19.000 -0.030 0.000 0.917 111 A HN 0.784 nan 8.150 nan 0.000 0.491 112 N N 0.404 119.118 118.700 0.023 0.000 2.426 112 N HA 0.269 5.009 4.740 -0.000 0.000 0.257 112 N C -2.070 173.279 175.510 -0.268 0.000 1.002 112 N CA -1.917 51.058 53.050 -0.126 0.000 0.942 112 N CB 1.538 40.091 38.487 0.110 0.000 1.112 112 N HN -0.084 nan 8.380 nan 0.000 0.499 113 P HA -0.102 nan 4.420 nan 0.000 0.213 113 P C -0.276 176.962 177.300 -0.102 0.000 1.170 113 P CA 0.879 63.782 63.100 -0.329 0.000 0.902 113 P CB 0.243 31.603 31.700 -0.567 0.000 0.789 114 C N 1.379 120.692 119.300 0.021 0.000 2.168 114 C HA 0.346 4.806 4.460 -0.000 0.000 0.333 114 C C 0.452 175.483 174.990 0.068 0.000 1.106 114 C CA -0.702 58.383 59.018 0.113 0.000 1.574 114 C CB -1.384 26.507 27.740 0.252 0.000 2.055 114 C HN 0.151 nan 8.230 nan 0.000 0.473 115 K N 1.746 122.138 120.400 -0.013 0.000 2.156 115 K HA 0.412 4.732 4.320 -0.000 0.000 0.254 115 K C -0.156 176.467 176.600 0.038 0.000 0.950 115 K CA -0.371 55.919 56.287 0.005 0.000 0.849 115 K CB 1.353 33.721 32.500 -0.220 0.000 1.100 115 K HN 0.661 nan 8.250 nan 0.000 0.434 116 Q N 3.011 122.873 119.800 0.103 0.000 2.297 116 Q HA 0.053 4.393 4.340 -0.000 0.000 0.267 116 Q C 0.628 176.585 176.000 -0.072 0.000 1.006 116 Q CA 0.021 55.786 55.803 -0.062 0.000 0.896 116 Q CB 0.574 29.124 28.738 -0.314 0.000 1.186 116 Q HN 0.676 nan 8.270 nan 0.000 0.392 117 I N 2.510 123.042 120.570 -0.062 0.000 2.143 117 I HA -0.433 3.737 4.170 -0.000 0.000 0.245 117 I C 2.286 178.403 176.117 -0.001 0.000 1.068 117 I CA 1.906 63.192 61.300 -0.024 0.000 1.326 117 I CB -0.563 37.422 38.000 -0.024 0.000 1.028 117 I HN 0.811 nan 8.210 nan 0.000 0.412 118 S N -0.199 115.461 115.700 -0.067 0.000 2.419 118 S HA -0.225 4.245 4.470 -0.000 0.000 0.233 118 S C 1.904 176.584 174.600 0.133 0.000 1.016 118 S CA 1.155 59.350 58.200 -0.009 0.000 0.974 118 S CB -0.596 62.556 63.200 -0.080 0.000 0.786 118 S HN 0.462 nan 8.310 nan 0.000 0.492 119 H N 1.807 120.955 119.070 0.130 0.000 2.307 119 H HA 0.229 4.785 4.556 -0.000 0.000 0.303 119 H C 2.260 177.756 175.328 0.280 0.000 1.073 119 H CA 1.179 57.362 56.048 0.226 0.000 1.338 119 H CB -0.796 29.118 29.762 0.253 0.000 1.389 119 H HN 0.382 nan 8.280 nan 0.000 0.503 120 I N 0.628 121.366 120.570 0.279 0.000 2.236 120 I HA -0.325 3.845 4.170 -0.000 0.000 0.249 120 I C 2.749 178.966 176.117 0.167 0.000 1.102 120 I CA 1.344 62.721 61.300 0.128 0.000 1.365 120 I CB -0.257 37.749 38.000 0.010 0.000 1.051 120 I HN 0.147 nan 8.210 nan 0.000 0.420 121 R N 0.013 120.624 120.500 0.184 0.000 2.075 121 R HA -0.235 4.105 4.340 -0.000 0.000 0.232 121 R C 2.527 178.955 176.300 0.213 0.000 1.126 121 R CA 1.562 57.768 56.100 0.178 0.000 0.963 121 R CB -0.373 30.011 30.300 0.141 0.000 0.858 121 R HN 0.302 nan 8.270 nan 0.000 0.435 122 Y N 0.675 121.059 120.300 0.140 0.000 2.200 122 Y HA -0.118 4.432 4.550 0.000 0.000 0.290 122 Y C 2.024 177.985 175.900 0.101 0.000 1.137 122 Y CA 1.240 59.407 58.100 0.112 0.000 1.163 122 Y CB -0.597 37.929 38.460 0.110 0.000 0.988 122 Y HN 0.165 nan 8.280 nan 0.000 0.518 123 A N 0.824 123.683 122.820 0.065 0.000 1.865 123 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 123 A C 2.447 179.999 177.584 -0.054 0.000 1.191 123 A CA 2.064 54.084 52.037 -0.029 0.000 0.623 123 A CB -0.971 18.152 19.000 0.204 0.000 0.826 123 A HN 0.539 nan 8.150 nan 0.000 0.444 124 R N -0.379 120.166 120.500 0.075 0.000 2.094 124 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 124 R C 1.369 177.732 176.300 0.106 0.000 1.137 124 R CA 2.156 58.431 56.100 0.293 0.000 0.943 124 R CB -0.504 30.083 30.300 0.478 0.000 0.850 124 R HN 0.453 nan 8.270 nan 0.000 0.433 125 D N -0.365 120.049 120.400 0.023 0.000 2.309 125 D HA -0.063 4.577 4.640 -0.000 0.000 0.212 125 D C 1.370 177.602 176.300 -0.113 0.000 0.968 125 D CA 1.029 55.013 54.000 -0.028 0.000 0.882 125 D CB 0.075 40.875 40.800 0.001 0.000 0.918 125 D HN 0.174 nan 8.370 nan 0.000 0.503 126 S N -1.294 114.273 115.700 -0.222 0.000 2.535 126 S HA 0.303 4.773 4.470 -0.000 0.000 0.214 126 S C 1.583 176.118 174.600 -0.109 0.000 0.980 126 S CA 0.437 58.486 58.200 -0.251 0.000 0.907 126 S CB 0.975 63.882 63.200 -0.489 0.000 0.790 126 S HN 0.408 nan 8.310 nan 0.000 0.510 127 G N 1.127 109.905 108.800 -0.037 0.000 2.157 127 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.239 127 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.239 127 G C 0.070 174.991 174.900 0.036 0.000 0.982 127 G CA -0.060 45.052 45.100 0.019 0.000 0.650 127 G HN 0.396 nan 8.290 nan 0.000 0.527 128 V N 1.852 121.769 119.914 0.004 0.000 2.387 128 V HA 0.304 4.424 4.120 -0.000 0.000 0.260 128 V C 0.599 176.689 176.094 -0.007 0.000 1.054 128 V CA 0.338 62.643 62.300 0.008 0.000 0.967 128 V CB 1.242 33.057 31.823 -0.013 0.000 1.036 128 V HN 0.278 nan 8.190 nan 0.000 0.481 129 D N 2.862 123.291 120.400 0.048 0.000 2.369 129 D HA 0.101 4.741 4.640 -0.000 0.000 0.211 129 D C 0.317 176.635 176.300 0.029 0.000 1.077 129 D CA 0.428 54.479 54.000 0.085 0.000 0.842 129 D CB 1.200 42.110 40.800 0.183 0.000 0.947 129 D HN 0.391 nan 8.370 nan 0.000 0.509 130 V N 2.192 122.112 119.914 0.009 0.000 2.370 130 V HA 0.430 4.550 4.120 -0.000 0.000 0.283 130 V C 0.148 176.231 176.094 -0.019 0.000 1.023 130 V CA -0.217 62.076 62.300 -0.011 0.000 0.857 130 V CB 1.363 33.161 31.823 -0.041 0.000 0.985 130 V HN -0.065 nan 8.190 nan 0.000 0.443 131 M N 3.557 123.136 119.600 -0.036 0.000 2.593 131 M HA 0.589 5.069 4.480 -0.000 0.000 0.290 131 M C -0.164 176.120 176.300 -0.028 0.000 1.244 131 M CA -0.554 54.710 55.300 -0.059 0.000 0.857 131 M CB 2.873 35.371 32.600 -0.169 0.000 1.738 131 M HN 0.665 nan 8.290 nan 0.000 0.461 132 T N -0.960 113.556 114.554 -0.064 0.000 2.937 132 T HA 0.927 5.277 4.350 -0.000 0.000 0.283 132 T C -0.717 174.002 174.700 0.033 0.000 1.012 132 T CA -0.584 61.474 62.100 -0.070 0.000 0.997 132 T CB 1.609 70.374 68.868 -0.172 0.000 1.136 132 T HN 0.698 nan 8.240 nan 0.000 0.551 133 F N -1.104 118.759 119.950 -0.145 0.000 2.770 133 F HA 0.630 5.157 4.527 0.000 0.000 0.313 133 F C -1.346 174.409 175.800 -0.075 0.000 1.154 133 F CA -0.988 56.941 58.000 -0.118 0.000 0.923 133 F CB 1.048 39.982 39.000 -0.110 0.000 1.301 133 F HN 0.624 nan 8.300 nan 0.000 0.449 134 D N -0.229 120.210 120.400 0.065 0.000 2.567 134 D HA 0.282 4.922 4.640 -0.000 0.000 0.268 134 D C -0.476 175.915 176.300 0.151 0.000 1.448 134 D CA 0.245 54.242 54.000 -0.004 0.000 0.811 134 D CB 0.039 40.851 40.800 0.020 0.000 1.192 134 D HN 1.069 nan 8.370 nan 0.000 0.488 135 C N -1.772 117.690 119.300 0.272 0.000 3.239 135 C HA 0.645 5.105 4.460 -0.000 0.000 0.329 135 C C 1.668 176.743 174.990 0.143 0.000 1.252 135 C CA -0.644 58.484 59.018 0.185 0.000 1.323 135 C CB 1.058 28.880 27.740 0.137 0.000 1.663 135 C HN -0.070 nan 8.230 nan 0.000 0.487 136 V N 1.259 121.207 119.914 0.057 0.000 2.282 136 V HA -0.203 3.917 4.120 -0.000 0.000 0.249 136 V C 2.445 178.509 176.094 -0.050 0.000 1.057 136 V CA 2.656 64.927 62.300 -0.047 0.000 1.032 136 V CB -0.743 31.035 31.823 -0.076 0.000 0.645 136 V HN 1.051 nan 8.190 nan 0.000 0.447 137 D N -0.303 120.098 120.400 0.002 0.000 2.192 137 D HA -0.287 4.353 4.640 -0.000 0.000 0.189 137 D C 2.208 178.494 176.300 -0.023 0.000 1.007 137 D CA 2.268 56.269 54.000 0.001 0.000 0.859 137 D CB 0.013 40.833 40.800 0.032 0.000 0.936 137 D HN 0.522 nan 8.370 nan 0.000 0.447 138 E N 0.466 120.661 120.200 -0.009 0.000 2.085 138 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 138 E C 2.427 178.954 176.600 -0.123 0.000 0.994 138 E CA 0.671 57.053 56.400 -0.030 0.000 0.801 138 E CB -0.453 29.274 29.700 0.044 0.000 0.743 138 E HN 0.345 nan 8.360 nan 0.000 0.453 139 L N 0.328 121.425 121.223 -0.211 0.000 2.079 139 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 139 L C 2.372 179.139 176.870 -0.171 0.000 1.081 139 L CA 1.652 56.309 54.840 -0.305 0.000 0.752 139 L CB -0.501 41.325 42.059 -0.389 0.000 0.896 139 L HN 0.219 nan 8.230 nan 0.000 0.433 140 E N 0.278 120.410 120.200 -0.113 0.000 2.051 140 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 140 E C 2.178 178.743 176.600 -0.058 0.000 0.991 140 E CA 1.193 57.550 56.400 -0.072 0.000 0.799 140 E CB -0.097 29.576 29.700 -0.045 0.000 0.748 140 E HN 0.449 nan 8.360 nan 0.000 0.449 141 K N 0.666 121.033 120.400 -0.054 0.000 2.063 141 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 141 K C 2.290 178.866 176.600 -0.040 0.000 1.048 141 K CA 1.356 57.619 56.287 -0.039 0.000 0.928 141 K CB -0.221 32.257 32.500 -0.036 0.000 0.713 141 K HN -0.005 nan 8.250 nan 0.000 0.442 142 V N 1.558 121.433 119.914 -0.066 0.000 2.261 142 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 142 V C 2.441 178.519 176.094 -0.027 0.000 1.047 142 V CA 2.069 64.340 62.300 -0.049 0.000 1.015 142 V CB -0.864 30.894 31.823 -0.108 0.000 0.642 142 V HN 0.373 nan 8.190 nan 0.000 0.446 143 A N -0.279 122.507 122.820 -0.057 0.000 1.948 143 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 143 A C 2.210 179.777 177.584 -0.028 0.000 1.177 143 A CA 2.436 54.446 52.037 -0.045 0.000 0.636 143 A CB -0.478 18.489 19.000 -0.055 0.000 0.815 143 A HN 0.498 nan 8.150 nan 0.000 0.449 144 K N -1.165 119.221 120.400 -0.023 0.000 2.305 144 K HA 0.038 4.358 4.320 -0.000 0.000 0.199 144 K C 1.640 178.239 176.600 -0.002 0.000 1.047 144 K CA 1.603 57.882 56.287 -0.014 0.000 0.976 144 K CB 0.076 32.569 32.500 -0.013 0.000 0.765 144 K HN 0.603 nan 8.250 nan 0.000 0.474 145 T N -2.120 112.443 114.554 0.014 0.000 3.026 145 T HA 0.087 4.437 4.350 -0.000 0.000 0.245 145 T C 0.191 174.942 174.700 0.085 0.000 1.004 145 T CA 0.116 62.241 62.100 0.043 0.000 1.069 145 T CB 0.201 69.099 68.868 0.051 0.000 1.005 145 T HN 0.074 nan 8.240 nan 0.000 0.472 146 H N 1.506 120.561 119.070 -0.024 0.000 2.490 146 H HA 0.279 4.835 4.556 0.000 0.000 0.230 146 H C -2.565 172.745 175.328 -0.031 0.000 1.417 146 H CA -1.629 54.407 56.048 -0.020 0.000 1.449 146 H CB 1.637 31.389 29.762 -0.016 0.000 1.649 146 H HN -0.003 nan 8.280 nan 0.000 0.519 147 P HA -0.133 nan 4.420 nan 0.000 0.214 147 P C 0.634 177.909 177.300 -0.041 0.000 1.163 147 P CA 1.397 64.465 63.100 -0.053 0.000 0.889 147 P CB 0.303 31.963 31.700 -0.068 0.000 0.790 148 K N -0.400 119.935 120.400 -0.108 0.000 2.790 148 K HA 0.323 4.643 4.320 -0.000 0.000 0.229 148 K C 0.271 176.895 176.600 0.041 0.000 1.040 148 K CA -0.375 55.881 56.287 -0.052 0.000 1.211 148 K CB -0.255 32.194 32.500 -0.084 0.000 1.002 148 K HN 0.088 nan 8.250 nan 0.000 0.479 149 A N 1.662 124.588 122.820 0.176 0.000 2.328 149 A HA 0.202 4.522 4.320 -0.000 0.000 0.284 149 A C -0.330 177.335 177.584 0.135 0.000 1.160 149 A CA -0.607 51.618 52.037 0.314 0.000 0.818 149 A CB 0.347 19.619 19.000 0.452 0.000 1.087 149 A HN 0.231 nan 8.150 nan 0.000 0.504 150 K N 2.909 123.377 120.400 0.113 0.000 2.349 150 K HA 0.285 4.605 4.320 -0.000 0.000 0.289 150 K C -0.628 176.007 176.600 0.058 0.000 1.064 150 K CA 0.087 56.426 56.287 0.086 0.000 0.947 150 K CB 0.448 33.004 32.500 0.092 0.000 1.007 150 K HN 0.579 nan 8.250 nan 0.000 0.478 151 M N 3.015 122.656 119.600 0.069 0.000 2.336 151 M HA 0.280 4.760 4.480 -0.000 0.000 0.342 151 M C -0.392 176.012 176.300 0.175 0.000 1.128 151 M CA -0.963 54.420 55.300 0.139 0.000 1.016 151 M CB 1.505 34.169 32.600 0.107 0.000 1.665 151 M HN 0.192 nan 8.290 nan 0.000 0.445 152 V N 4.543 124.519 119.914 0.103 0.000 2.398 152 V HA 0.365 4.485 4.120 -0.000 0.000 0.286 152 V C -0.373 175.481 176.094 -0.400 0.000 1.026 152 V CA -0.931 61.314 62.300 -0.092 0.000 0.868 152 V CB 1.782 33.524 31.823 -0.136 0.000 0.982 152 V HN 0.724 nan 8.190 nan 0.000 0.443 153 L N 6.070 126.956 121.223 -0.562 0.000 2.281 153 L HA 0.475 4.815 4.340 -0.000 0.000 0.285 153 L C 0.267 176.820 176.870 -0.529 0.000 1.074 153 L CA 0.211 54.435 54.840 -1.027 0.000 0.817 153 L CB 0.615 42.269 42.059 -0.676 0.000 1.168 153 L HN 0.713 nan 8.230 nan 0.000 0.434 154 R N 6.391 126.587 120.500 -0.507 0.000 2.297 154 R HA 0.588 4.928 4.340 -0.000 0.000 0.308 154 R C -0.529 175.698 176.300 -0.122 0.000 1.029 154 R CA -0.564 55.397 56.100 -0.232 0.000 0.929 154 R CB 0.583 30.764 30.300 -0.198 0.000 1.046 154 R HN 0.846 nan 8.270 nan 0.000 0.461 155 I N 0.102 120.669 120.570 -0.006 0.000 2.822 155 I HA 0.458 4.628 4.170 -0.000 0.000 0.312 155 I C 0.102 176.263 176.117 0.074 0.000 1.011 155 I CA -0.967 60.360 61.300 0.045 0.000 1.105 155 I CB 1.873 39.928 38.000 0.091 0.000 1.291 155 I HN 0.475 nan 8.210 nan 0.000 0.474 156 S N 1.320 117.052 115.700 0.054 0.000 2.579 156 S HA 0.449 4.919 4.470 -0.000 0.000 0.275 156 S C 0.060 174.657 174.600 -0.005 0.000 1.345 156 S CA 0.213 58.433 58.200 0.034 0.000 1.031 156 S CB 0.235 63.448 63.200 0.022 0.000 0.892 156 S HN 0.939 nan 8.310 nan 0.000 0.529 169 K N -0.031 120.261 120.400 -0.180 0.000 2.097 169 K HA 0.069 4.389 4.320 -0.000 0.000 0.206 169 K C 0.260 176.562 176.600 -0.496 0.000 1.049 169 K CA 1.827 57.868 56.287 -0.410 0.000 0.933 169 K CB -0.054 32.090 32.500 -0.594 0.000 0.717 169 K HN 0.503 nan 8.250 nan 0.000 0.442 170 F N -1.133 118.803 119.950 -0.023 0.000 2.613 170 F HA 0.447 4.974 4.527 -0.000 0.000 0.314 170 F C -0.202 175.588 175.800 -0.016 0.000 1.075 170 F CA -0.574 57.413 58.000 -0.022 0.000 0.945 170 F CB 2.697 41.676 39.000 -0.035 0.000 1.310 170 F HN 0.124 nan 8.300 nan 0.000 0.467 171 G N 1.558 110.488 108.800 0.218 0.000 3.383 171 G HA2 0.291 4.251 3.960 -0.000 0.000 0.685 171 G HA3 0.291 4.251 3.960 -0.000 0.000 0.685 171 G C -0.939 174.004 174.900 0.072 0.000 1.104 171 G CA -0.754 44.406 45.100 0.100 0.000 0.957 171 G HN 1.057 nan 8.290 nan 0.000 0.461 172 A N 3.038 125.883 122.820 0.041 0.000 2.425 172 A HA 0.644 4.964 4.320 -0.000 0.000 0.249 172 A C 0.940 178.558 177.584 0.056 0.000 1.084 172 A CA 0.256 52.324 52.037 0.052 0.000 0.781 172 A CB 0.415 19.436 19.000 0.035 0.000 1.019 172 A HN 0.807 nan 8.150 nan 0.000 0.490 173 K N 1.431 121.870 120.400 0.065 0.000 2.258 173 K HA 0.198 4.518 4.320 -0.000 0.000 0.264 173 K C 1.137 177.789 176.600 0.086 0.000 1.007 173 K CA -0.387 55.936 56.287 0.061 0.000 0.941 173 K CB 0.886 33.417 32.500 0.052 0.000 0.966 173 K HN 0.440 nan 8.250 nan 0.000 0.480 174 V N 2.295 122.262 119.914 0.087 0.000 2.343 174 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 174 V C 1.670 177.868 176.094 0.174 0.000 1.051 174 V CA 1.834 64.221 62.300 0.145 0.000 1.036 174 V CB -0.676 31.214 31.823 0.112 0.000 0.654 174 V HN 0.750 nan 8.190 nan 0.000 0.451 175 E N 0.577 120.850 120.200 0.121 0.000 2.160 175 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 175 E C 1.517 178.203 176.600 0.143 0.000 0.991 175 E CA 1.509 57.983 56.400 0.122 0.000 0.810 175 E CB -0.215 29.529 29.700 0.073 0.000 0.742 175 E HN 0.648 nan 8.360 nan 0.000 0.466 176 D N -0.700 119.788 120.400 0.146 0.000 2.349 176 D HA 0.044 4.684 4.640 -0.000 0.000 0.214 176 D C 1.182 177.606 176.300 0.207 0.000 1.063 176 D CA 0.087 54.203 54.000 0.193 0.000 0.847 176 D CB -0.051 40.857 40.800 0.181 0.000 0.933 176 D HN 0.212 nan 8.370 nan 0.000 0.513 177 C N 0.774 120.174 119.300 0.167 0.000 2.446 177 C HA -0.058 4.402 4.460 -0.000 0.000 0.277 177 C C 2.703 177.765 174.990 0.120 0.000 1.275 177 C CA 0.342 59.438 59.018 0.129 0.000 1.727 177 C CB -0.579 27.236 27.740 0.124 0.000 2.010 177 C HN 0.369 nan 8.230 nan 0.000 0.486 178 R N 0.163 120.753 120.500 0.150 0.000 2.080 178 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 178 R C 2.187 178.589 176.300 0.170 0.000 1.137 178 R CA 2.124 58.305 56.100 0.135 0.000 0.943 178 R CB -0.706 29.679 30.300 0.142 0.000 0.846 178 R HN 0.468 nan 8.270 nan 0.000 0.431 179 F N 1.438 121.431 119.950 0.071 0.000 2.126 179 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 179 F C 1.854 177.699 175.800 0.074 0.000 1.096 179 F CA 1.467 59.507 58.000 0.066 0.000 1.255 179 F CB -0.311 38.724 39.000 0.058 0.000 0.997 179 F HN 0.042 nan 8.300 nan 0.000 0.479 180 I N -0.228 120.268 120.570 -0.124 0.000 2.179 180 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 180 I C 2.443 178.482 176.117 -0.130 0.000 1.088 180 I CA 1.402 62.588 61.300 -0.191 0.000 1.357 180 I CB -0.633 37.389 38.000 0.037 0.000 1.051 180 I HN 0.176 nan 8.210 nan 0.000 0.409 181 L N 0.419 121.624 121.223 -0.031 0.000 2.017 181 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 181 L C 2.537 179.485 176.870 0.129 0.000 1.073 181 L CA 1.573 56.416 54.840 0.004 0.000 0.745 181 L CB -0.634 41.455 42.059 0.049 0.000 0.894 181 L HN 0.233 nan 8.230 nan 0.000 0.432 182 E N -0.476 119.766 120.200 0.069 0.000 2.070 182 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 182 E C 2.289 178.881 176.600 -0.013 0.000 1.004 182 E CA 1.289 57.724 56.400 0.059 0.000 0.805 182 E CB -0.127 29.609 29.700 0.059 0.000 0.744 182 E HN 0.451 nan 8.360 nan 0.000 0.451 183 Q N -0.136 119.556 119.800 -0.180 0.000 2.124 183 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 183 Q C 2.189 178.126 176.000 -0.106 0.000 0.977 183 Q CA 1.355 57.033 55.803 -0.209 0.000 0.850 183 Q CB -0.275 28.203 28.738 -0.434 0.000 0.901 183 Q HN 0.289 nan 8.270 nan 0.000 0.429 184 A N 0.847 123.625 122.820 -0.071 0.000 1.969 184 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 184 A C 2.120 179.797 177.584 0.155 0.000 1.169 184 A CA 1.565 53.579 52.037 -0.039 0.000 0.635 184 A CB -0.198 18.716 19.000 -0.142 0.000 0.810 184 A HN 0.101 nan 8.150 nan 0.000 0.445 185 K N 0.580 121.136 120.400 0.259 0.000 2.001 185 K HA -0.054 4.266 4.320 -0.000 0.000 0.208 185 K C 1.749 178.365 176.600 0.025 0.000 1.048 185 K CA 1.838 58.213 56.287 0.147 0.000 0.932 185 K CB -0.334 32.190 32.500 0.041 0.000 0.715 185 K HN 0.450 nan 8.250 nan 0.000 0.437 186 K N 0.008 120.412 120.400 0.007 0.000 2.280 186 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 186 K C 1.509 178.098 176.600 -0.019 0.000 1.047 186 K CA 0.937 57.217 56.287 -0.013 0.000 0.942 186 K CB -0.018 32.473 32.500 -0.015 0.000 0.739 186 K HN 0.139 nan 8.250 nan 0.000 0.457 187 L N 0.172 121.383 121.223 -0.021 0.000 2.607 187 L HA 0.081 4.421 4.340 -0.000 0.000 0.228 187 L C 0.092 176.949 176.870 -0.021 0.000 1.123 187 L CA -0.249 54.570 54.840 -0.035 0.000 0.890 187 L CB -0.249 41.767 42.059 -0.071 0.000 1.103 187 L HN 0.277 nan 8.230 nan 0.000 0.468 188 N N 1.029 119.731 118.700 0.003 0.000 2.740 188 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 188 N C -0.500 175.030 175.510 0.033 0.000 1.062 188 N CA 0.299 53.355 53.050 0.011 0.000 0.704 188 N CB -0.759 37.721 38.487 -0.012 0.000 0.968 188 N HN 0.066 nan 8.380 nan 0.000 0.547 189 I N 0.445 121.055 120.570 0.068 0.000 2.365 189 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 189 I C 0.703 176.911 176.117 0.152 0.000 1.004 189 I CA -0.345 60.974 61.300 0.031 0.000 1.311 189 I CB 1.081 39.009 38.000 -0.120 0.000 1.401 189 I HN 0.191 nan 8.210 nan 0.000 0.491 190 D N 6.768 127.227 120.400 0.097 0.000 2.508 190 D HA 0.094 4.734 4.640 -0.000 0.000 0.224 190 D C -0.346 176.014 176.300 0.100 0.000 1.171 190 D CA -0.116 53.971 54.000 0.145 0.000 1.006 190 D CB 0.181 41.041 40.800 0.101 0.000 1.073 190 D HN 0.132 nan 8.370 nan 0.000 0.513 191 V N 3.857 123.803 119.914 0.054 0.000 2.415 191 V HA 0.091 4.211 4.120 -0.000 0.000 0.267 191 V C 1.592 177.677 176.094 -0.015 0.000 1.042 191 V CA 0.285 62.518 62.300 -0.112 0.000 1.000 191 V CB 0.666 32.116 31.823 -0.621 0.000 1.015 191 V HN 0.623 nan 8.190 nan 0.000 0.478 192 T N 0.877 115.441 114.554 0.017 0.000 3.145 192 T HA 0.572 4.922 4.350 -0.000 0.000 0.255 192 T C 0.654 175.299 174.700 -0.091 0.000 1.039 192 T CA 0.270 62.389 62.100 0.031 0.000 0.928 192 T CB 0.405 69.320 68.868 0.078 0.000 1.029 192 T HN 1.034 nan 8.240 nan 0.000 0.554 193 G N 0.061 108.795 108.800 -0.110 0.000 2.323 193 G HA2 0.459 4.419 3.960 -0.000 0.000 0.291 193 G HA3 0.459 4.419 3.960 -0.000 0.000 0.291 193 G C -2.121 172.766 174.900 -0.023 0.000 1.278 193 G CA -0.451 44.624 45.100 -0.041 0.000 0.860 193 G HN 0.256 nan 8.290 nan 0.000 0.504 194 V N 0.215 120.195 119.914 0.109 0.000 3.040 194 V HA 0.923 5.043 4.120 -0.000 0.000 0.312 194 V C 0.139 176.169 176.094 -0.107 0.000 1.115 194 V CA 0.078 62.393 62.300 0.026 0.000 0.998 194 V CB 1.855 33.802 31.823 0.207 0.000 1.042 194 V HN 1.798 nan 8.190 nan 0.000 0.433 195 S N 2.210 117.813 115.700 -0.163 0.000 2.596 195 S HA 0.960 5.430 4.470 -0.000 0.000 0.270 195 S C -1.306 173.217 174.600 -0.130 0.000 1.155 195 S CA -0.641 57.396 58.200 -0.272 0.000 0.827 195 S CB 2.514 65.583 63.200 -0.218 0.000 1.130 195 S HN 1.533 nan 8.310 nan 0.000 0.467 196 F N -1.541 118.388 119.950 -0.035 0.000 2.817 196 F HA 0.786 5.313 4.527 -0.000 0.000 0.317 196 F C -1.369 174.439 175.800 0.013 0.000 1.168 196 F CA -0.954 57.030 58.000 -0.026 0.000 0.911 196 F CB 0.781 39.747 39.000 -0.057 0.000 1.337 196 F HN 0.986 nan 8.300 nan 0.000 0.464 197 H N 1.165 120.433 119.070 0.331 0.000 3.128 197 H HA 0.457 5.013 4.556 -0.000 0.000 0.336 197 H C -0.426 174.852 175.328 -0.082 0.000 1.026 197 H CA 0.003 56.136 56.048 0.141 0.000 1.376 197 H CB 2.458 32.267 29.762 0.078 0.000 1.882 197 H HN 0.800 nan 8.280 nan 0.000 0.479 198 V N 2.464 122.191 119.914 -0.313 0.000 2.992 198 V HA 0.471 4.591 4.120 -0.000 0.000 0.250 198 V C 0.993 177.038 176.094 -0.081 0.000 1.090 198 V CA 1.226 63.325 62.300 -0.336 0.000 1.101 198 V CB -0.345 31.014 31.823 -0.774 0.000 0.743 198 V HN 1.054 nan 8.190 nan 0.000 0.468 199 G N 0.843 109.656 108.800 0.022 0.000 2.685 199 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.387 199 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.387 199 G C 0.337 175.276 174.900 0.065 0.000 1.324 199 G CA 0.323 45.554 45.100 0.218 0.000 0.878 199 G HN 1.447 nan 8.290 nan 0.000 0.527 200 S N -1.112 114.654 115.700 0.111 0.000 2.548 200 S HA 0.372 4.842 4.470 -0.000 0.000 0.215 200 S C 1.799 176.434 174.600 0.058 0.000 0.976 200 S CA 1.219 59.480 58.200 0.101 0.000 0.908 200 S CB 0.831 64.122 63.200 0.152 0.000 0.781 200 S HN 2.059 nan 8.310 nan 0.000 0.519 201 G N 1.320 110.128 108.800 0.014 0.000 3.452 201 G HA2 0.364 4.324 3.960 -0.000 0.000 0.258 201 G HA3 0.364 4.324 3.960 -0.000 0.000 0.258 201 G C -0.269 174.621 174.900 -0.016 0.000 1.305 201 G CA -0.430 44.654 45.100 -0.026 0.000 1.514 201 G HN 0.388 nan 8.290 nan 0.000 0.593 202 S N -0.832 114.878 115.700 0.017 0.000 2.462 202 S HA 0.386 4.856 4.470 -0.000 0.000 0.294 202 S C 1.193 175.820 174.600 0.045 0.000 1.144 202 S CA -0.316 57.898 58.200 0.025 0.000 1.088 202 S CB 1.886 65.119 63.200 0.056 0.000 1.009 202 S HN 0.326 nan 8.310 nan 0.000 0.484 203 T N 0.658 115.230 114.554 0.029 0.000 3.023 203 T HA 0.073 4.423 4.350 -0.000 0.000 0.249 203 T C 0.059 174.783 174.700 0.041 0.000 1.050 203 T CA 0.203 62.323 62.100 0.033 0.000 1.088 203 T CB -0.021 68.857 68.868 0.016 0.000 0.946 203 T HN 0.665 nan 8.240 nan 0.000 0.480 204 D N 0.243 120.666 120.400 0.038 0.000 2.649 204 D HA 0.491 5.131 4.640 -0.000 0.000 0.249 204 D C 0.628 176.973 176.300 0.074 0.000 1.112 204 D CA -0.374 53.651 54.000 0.042 0.000 0.850 204 D CB 2.063 42.875 40.800 0.019 0.000 1.399 204 D HN 0.128 nan 8.370 nan 0.000 0.503 205 A N 2.841 125.720 122.820 0.099 0.000 2.167 205 A HA -0.059 4.261 4.320 -0.000 0.000 0.214 205 A C 2.055 179.736 177.584 0.162 0.000 1.151 205 A CA 1.234 53.381 52.037 0.182 0.000 0.735 205 A CB -0.506 18.557 19.000 0.105 0.000 0.802 205 A HN 0.686 nan 8.150 nan 0.000 0.467 206 S N 0.003 115.746 115.700 0.071 0.000 2.387 206 S HA -0.236 4.234 4.470 -0.000 0.000 0.230 206 S C 1.815 176.417 174.600 0.004 0.000 1.035 206 S CA 2.235 60.457 58.200 0.036 0.000 1.014 206 S CB -1.408 61.797 63.200 0.008 0.000 0.836 206 S HN 0.495 nan 8.310 nan 0.000 0.466 207 T N 1.457 115.988 114.554 -0.037 0.000 2.721 207 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 207 T C 1.246 175.775 174.700 -0.285 0.000 1.038 207 T CA 1.839 63.833 62.100 -0.178 0.000 1.145 207 T CB -0.676 68.046 68.868 -0.243 0.000 0.858 207 T HN 0.485 nan 8.240 nan 0.000 0.459 208 F N 1.372 121.210 119.950 -0.188 0.000 2.186 208 F HA 0.074 4.601 4.527 -0.000 0.000 0.299 208 F C 2.625 178.328 175.800 -0.160 0.000 1.090 208 F CA 0.771 58.646 58.000 -0.209 0.000 1.307 208 F CB -0.695 38.267 39.000 -0.063 0.000 1.019 208 F HN 0.131 nan 8.300 nan 0.000 0.489 209 A N -0.618 122.258 122.820 0.095 0.000 1.877 209 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 209 A C 2.059 179.623 177.584 -0.033 0.000 1.186 209 A CA 1.871 53.941 52.037 0.053 0.000 0.620 209 A CB -0.832 18.203 19.000 0.058 0.000 0.822 209 A HN 0.367 nan 8.150 nan 0.000 0.443 210 Q N -0.232 119.517 119.800 -0.085 0.000 2.119 210 Q HA 0.030 4.370 4.340 -0.000 0.000 0.201 210 Q C 2.010 177.908 176.000 -0.169 0.000 0.972 210 Q CA 2.005 57.737 55.803 -0.119 0.000 0.847 210 Q CB -0.586 28.081 28.738 -0.118 0.000 0.903 210 Q HN 0.546 nan 8.270 nan 0.000 0.433 211 A N 0.002 122.634 122.820 -0.314 0.000 1.972 211 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 211 A C 2.067 179.610 177.584 -0.068 0.000 1.169 211 A CA 1.332 53.087 52.037 -0.471 0.000 0.635 211 A CB -0.599 17.546 19.000 -1.424 0.000 0.810 211 A HN 0.477 nan 8.150 nan 0.000 0.446 212 I N -0.950 119.643 120.570 0.037 0.000 2.406 212 I HA -0.154 4.016 4.170 -0.000 0.000 0.249 212 I C 2.804 178.943 176.117 0.037 0.000 1.122 212 I CA 1.240 62.667 61.300 0.213 0.000 1.431 212 I CB -0.188 37.916 38.000 0.173 0.000 1.087 212 I HN 0.441 nan 8.210 nan 0.000 0.424 213 S N 1.031 116.601 115.700 -0.216 0.000 2.348 213 S HA -0.227 4.243 4.470 -0.000 0.000 0.221 213 S C 1.707 176.270 174.600 -0.062 0.000 1.033 213 S CA 1.912 59.814 58.200 -0.497 0.000 1.010 213 S CB -0.260 62.717 63.200 -0.373 0.000 0.891 213 S HN 0.347 nan 8.310 nan 0.000 0.442 214 D N 1.056 121.463 120.400 0.012 0.000 2.149 214 D HA -0.041 4.599 4.640 -0.000 0.000 0.198 214 D C 2.227 178.687 176.300 0.267 0.000 0.990 214 D CA 1.324 55.393 54.000 0.115 0.000 0.839 214 D CB -0.656 40.179 40.800 0.057 0.000 0.948 214 D HN 0.412 nan 8.370 nan 0.000 0.460 215 S N 0.148 116.023 115.700 0.292 0.000 2.399 215 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 215 S C 1.854 176.765 174.600 0.518 0.000 1.022 215 S CA 0.937 59.362 58.200 0.375 0.000 0.983 215 S CB 0.047 63.419 63.200 0.287 0.000 0.803 215 S HN 0.142 nan 8.310 nan 0.000 0.480 216 R N 1.270 122.064 120.500 0.490 0.000 2.062 216 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 216 R C 1.832 178.321 176.300 0.314 0.000 1.136 216 R CA 1.442 57.715 56.100 0.287 0.000 0.948 216 R CB -1.074 29.331 30.300 0.174 0.000 0.845 216 R HN 0.348 nan 8.270 nan 0.000 0.430 217 F N 0.286 120.336 119.950 0.166 0.000 2.043 217 F HA -0.253 4.274 4.527 0.000 0.000 0.297 217 F C 1.928 177.819 175.800 0.152 0.000 1.118 217 F CA 2.168 60.249 58.000 0.135 0.000 1.202 217 F CB -0.627 38.434 39.000 0.103 0.000 0.965 217 F HN -0.086 nan 8.300 nan 0.000 0.482 218 V N -0.401 119.665 119.914 0.254 0.000 2.515 218 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 218 V C 2.169 178.325 176.094 0.103 0.000 1.058 218 V CA 1.714 64.081 62.300 0.111 0.000 1.064 218 V CB -1.004 30.933 31.823 0.190 0.000 0.675 218 V HN 0.386 nan 8.190 nan 0.000 0.461 219 F N 1.362 121.353 119.950 0.070 0.000 2.134 219 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 219 F C 2.217 178.022 175.800 0.008 0.000 1.097 219 F CA 1.916 59.959 58.000 0.072 0.000 1.264 219 F CB -0.209 38.873 39.000 0.135 0.000 1.001 219 F HN 0.234 nan 8.300 nan 0.000 0.479 220 D N -0.226 120.247 120.400 0.122 0.000 2.097 220 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 220 D C 2.441 178.703 176.300 -0.064 0.000 0.984 220 D CA 1.524 55.531 54.000 0.011 0.000 0.826 220 D CB -0.458 40.326 40.800 -0.028 0.000 0.973 220 D HN 0.298 nan 8.370 nan 0.000 0.460 221 M N 0.489 120.005 119.600 -0.139 0.000 2.082 221 M HA -0.113 4.367 4.480 -0.000 0.000 0.258 221 M C 2.408 178.708 176.300 0.001 0.000 1.069 221 M CA 1.849 57.083 55.300 -0.110 0.000 1.102 221 M CB -0.809 31.697 32.600 -0.157 0.000 1.336 221 M HN 0.040 nan 8.290 nan 0.000 0.404 222 G N -0.552 108.239 108.800 -0.014 0.000 2.446 222 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 222 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 222 G C 1.506 176.492 174.900 0.144 0.000 1.168 222 G CA 1.612 46.759 45.100 0.078 0.000 0.771 222 G HN 0.371 nan 8.290 nan 0.000 0.551 223 T N -0.084 114.465 114.554 -0.009 0.000 2.867 223 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 223 T C 2.139 176.842 174.700 0.005 0.000 1.057 223 T CA 1.496 63.593 62.100 -0.005 0.000 1.136 223 T CB -0.096 68.761 68.868 -0.018 0.000 0.874 223 T HN 0.558 nan 8.240 nan 0.000 0.466 224 E N 0.210 120.412 120.200 0.003 0.000 2.106 224 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 224 E C 0.905 177.496 176.600 -0.016 0.000 0.984 224 E CA 0.689 57.083 56.400 -0.009 0.000 0.806 224 E CB 0.065 29.753 29.700 -0.020 0.000 0.750 224 E HN 0.259 nan 8.360 nan 0.000 0.458 225 L N 0.501 121.732 121.223 0.012 0.000 2.688 225 L HA 0.199 4.539 4.340 -0.000 0.000 0.234 225 L C 1.227 177.933 176.870 -0.272 0.000 1.192 225 L CA 1.053 55.852 54.840 -0.069 0.000 0.984 225 L CB -0.536 41.555 42.059 0.053 0.000 1.232 225 L HN 0.385 nan 8.230 nan 0.000 0.465 226 G N -0.244 108.453 108.800 -0.171 0.000 2.155 226 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.257 226 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.257 226 G C 0.211 174.966 174.900 -0.241 0.000 0.983 226 G CA -0.151 44.823 45.100 -0.210 0.000 0.676 226 G HN 0.327 nan 8.290 nan 0.000 0.528 227 F N 0.407 120.324 119.950 -0.055 0.000 2.410 227 F HA 0.399 4.926 4.527 0.000 0.000 0.348 227 F C 0.985 176.744 175.800 -0.069 0.000 1.106 227 F CA -0.759 57.206 58.000 -0.058 0.000 1.163 227 F CB 1.001 39.960 39.000 -0.069 0.000 1.129 227 F HN 0.040 nan 8.300 nan 0.000 0.516 228 N N 4.639 123.444 118.700 0.175 0.000 2.971 228 N HA 0.031 4.771 4.740 -0.000 0.000 0.294 228 N C -0.795 174.794 175.510 0.131 0.000 1.210 228 N CA -0.155 52.955 53.050 0.100 0.000 1.157 228 N CB -0.049 38.479 38.487 0.068 0.000 1.450 228 N HN 0.318 nan 8.380 nan 0.000 0.527 229 M N 3.444 123.020 119.600 -0.041 0.000 2.341 229 M HA 0.072 4.552 4.480 -0.000 0.000 0.336 229 M C 0.480 176.770 176.300 -0.017 0.000 1.489 229 M CA 0.108 55.196 55.300 -0.353 0.000 1.278 229 M CB -0.245 31.686 32.600 -1.116 0.000 1.657 229 M HN 0.475 nan 8.290 nan 0.000 0.455 230 H N 2.441 121.587 119.070 0.126 0.000 3.007 230 H HA 0.500 5.056 4.556 0.000 0.000 0.251 230 H C -0.701 174.850 175.328 0.370 0.000 1.188 230 H CA -0.209 56.056 56.048 0.362 0.000 1.017 230 H CB 0.321 30.196 29.762 0.187 0.000 1.805 230 H HN 0.540 nan 8.280 nan 0.000 0.659 231 I N 1.725 122.372 120.570 0.128 0.000 2.533 231 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 231 I C -1.387 174.820 176.117 0.149 0.000 1.056 231 I CA -1.209 60.085 61.300 -0.009 0.000 1.057 231 I CB 3.048 40.905 38.000 -0.238 0.000 1.240 231 I HN -0.014 nan 8.210 nan 0.000 0.423 232 L N 6.157 127.352 121.223 -0.047 0.000 2.372 232 L HA 0.530 4.870 4.340 -0.000 0.000 0.274 232 L C -1.143 175.564 176.870 -0.273 0.000 0.988 232 L CA -0.022 54.684 54.840 -0.224 0.000 0.833 232 L CB 1.498 43.231 42.059 -0.545 0.000 1.236 232 L HN 0.445 nan 8.230 nan 0.000 0.410 233 D N 5.039 125.242 120.400 -0.327 0.000 2.349 233 D HA 0.264 4.904 4.640 -0.000 0.000 0.232 233 D C 0.886 176.855 176.300 -0.552 0.000 1.071 233 D CA -0.299 53.513 54.000 -0.314 0.000 0.832 233 D CB 1.251 41.897 40.800 -0.256 0.000 1.086 233 D HN 0.693 nan 8.370 nan 0.000 0.504 234 I N 1.135 121.483 120.570 -0.369 0.000 3.812 234 I HA 0.353 4.523 4.170 -0.000 0.000 0.320 234 I C 1.113 177.287 176.117 0.096 0.000 1.276 234 I CA -0.257 60.790 61.300 -0.422 0.000 1.164 234 I CB -0.219 37.877 38.000 0.161 0.000 1.009 234 I HN 0.465 nan 8.210 nan 0.000 0.431 235 G N 1.351 110.177 108.800 0.045 0.000 2.547 235 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.271 235 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.271 235 G C 0.044 175.073 174.900 0.216 0.000 1.209 235 G CA -0.193 44.988 45.100 0.136 0.000 0.959 235 G HN 0.906 nan 8.290 nan 0.000 0.563 236 G N -3.325 105.357 108.800 -0.196 0.000 3.058 236 G HA2 0.764 4.724 3.960 -0.000 0.000 0.282 236 G HA3 0.764 4.724 3.960 -0.000 0.000 0.282 236 G C 1.022 175.591 174.900 -0.552 0.000 1.248 236 G CA 1.094 46.142 45.100 -0.087 0.000 0.822 236 G HN 2.605 nan 8.290 nan 0.000 0.579 237 G N -1.660 107.036 108.800 -0.174 0.000 2.138 237 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.193 237 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.193 237 G C -0.068 174.805 174.900 -0.044 0.000 0.998 237 G CA -0.028 45.025 45.100 -0.078 0.000 0.668 237 G HN 0.696 nan 8.290 nan 0.000 0.516 238 F N 0.862 121.032 119.950 0.368 0.000 2.410 238 F HA 0.521 5.048 4.527 -0.000 0.000 0.348 238 F C -1.375 174.627 175.800 0.336 0.000 1.106 238 F CA -2.539 55.695 58.000 0.390 0.000 1.163 238 F CB 0.751 40.012 39.000 0.435 0.000 1.129 238 F HN -0.164 nan 8.300 nan 0.000 0.516 239 P HA -0.054 nan 4.420 nan 0.000 0.264 239 P C 0.541 177.951 177.300 0.184 0.000 1.173 239 P CA 0.762 64.036 63.100 0.290 0.000 0.761 239 P CB 0.585 32.456 31.700 0.284 0.000 0.794 240 G N 0.742 109.594 108.800 0.086 0.000 2.944 240 G HA2 0.136 4.096 3.960 -0.000 0.000 0.223 240 G HA3 0.136 4.096 3.960 -0.000 0.000 0.223 240 G C 0.001 174.868 174.900 -0.054 0.000 1.071 240 G CA 0.224 45.294 45.100 -0.050 0.000 0.806 240 G HN 0.610 nan 8.290 nan 0.000 0.538 241 T N -2.318 112.247 114.554 0.018 0.000 2.908 241 T HA 0.479 4.829 4.350 -0.000 0.000 0.290 241 T C 0.636 175.361 174.700 0.043 0.000 1.034 241 T CA -0.831 61.285 62.100 0.026 0.000 1.010 241 T CB 2.118 71.018 68.868 0.052 0.000 1.068 241 T HN 0.064 nan 8.240 nan 0.000 0.481 242 R N 0.715 121.237 120.500 0.036 0.000 2.335 242 R HA 0.153 4.493 4.340 -0.000 0.000 0.223 242 R C 0.202 176.535 176.300 0.055 0.000 0.940 242 R CA -0.052 56.075 56.100 0.046 0.000 1.086 242 R CB -0.021 30.299 30.300 0.033 0.000 1.073 242 R HN 0.613 nan 8.270 nan 0.000 0.504 243 D N 1.188 121.624 120.400 0.061 0.000 2.360 243 D HA 0.094 4.734 4.640 -0.000 0.000 0.210 243 D C 0.238 176.580 176.300 0.070 0.000 1.047 243 D CA 0.134 54.172 54.000 0.064 0.000 0.854 243 D CB 0.572 41.411 40.800 0.065 0.000 0.936 243 D HN 0.185 nan 8.370 nan 0.000 0.514 244 A N 1.833 124.702 122.820 0.081 0.000 2.450 244 A HA 0.259 4.579 4.320 -0.000 0.000 0.255 244 A C -1.396 176.238 177.584 0.084 0.000 1.096 244 A CA -0.814 51.277 52.037 0.091 0.000 0.778 244 A CB 0.625 19.696 19.000 0.117 0.000 1.031 244 A HN -0.079 nan 8.150 nan 0.000 0.494 245 P HA -0.077 nan 4.420 nan 0.000 0.214 245 P C 0.346 177.688 177.300 0.070 0.000 1.162 245 P CA 0.514 63.653 63.100 0.064 0.000 0.879 245 P CB 0.048 31.781 31.700 0.055 0.000 0.786 246 L N 0.032 121.305 121.223 0.084 0.000 2.385 246 L HA 0.138 4.478 4.340 -0.000 0.000 0.281 246 L C 0.406 177.350 176.870 0.123 0.000 1.106 246 L CA -0.180 54.716 54.840 0.094 0.000 0.856 246 L CB -0.198 41.925 42.059 0.107 0.000 1.186 246 L HN -0.278 nan 8.230 nan 0.000 0.453 247 K N 3.030 123.492 120.400 0.104 0.000 2.295 247 K HA 0.038 4.358 4.320 -0.000 0.000 0.270 247 K C 0.652 177.361 176.600 0.182 0.000 1.011 247 K CA 0.081 56.449 56.287 0.135 0.000 0.953 247 K CB 0.457 33.008 32.500 0.085 0.000 0.956 247 K HN 0.450 nan 8.250 nan 0.000 0.477 248 F N 2.338 122.349 119.950 0.103 0.000 2.126 248 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 248 F C 1.131 176.940 175.800 0.015 0.000 1.096 248 F CA 1.830 59.906 58.000 0.125 0.000 1.255 248 F CB 0.029 39.163 39.000 0.223 0.000 0.997 248 F HN 0.738 nan 8.300 nan 0.000 0.479 249 E N -0.141 119.967 120.200 -0.154 0.000 2.268 249 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 249 E C 1.977 178.437 176.600 -0.234 0.000 0.995 249 E CA 1.076 57.292 56.400 -0.307 0.000 0.836 249 E CB -0.283 29.346 29.700 -0.118 0.000 0.763 249 E HN 0.646 nan 8.360 nan 0.000 0.491 250 E N 0.384 120.507 120.200 -0.128 0.000 2.371 250 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 250 E C 1.643 178.164 176.600 -0.132 0.000 1.012 250 E CA 0.310 56.652 56.400 -0.097 0.000 0.860 250 E CB 0.205 29.885 29.700 -0.033 0.000 0.811 250 E HN 0.277 nan 8.360 nan 0.000 0.502 251 I N 0.648 121.107 120.570 -0.185 0.000 2.296 251 I HA -0.066 4.104 4.170 -0.000 0.000 0.242 251 I C 2.558 178.445 176.117 -0.382 0.000 1.087 251 I CA 0.762 61.916 61.300 -0.243 0.000 1.393 251 I CB -0.278 37.616 38.000 -0.177 0.000 1.093 251 I HN 0.105 nan 8.210 nan 0.000 0.421 252 A N 1.211 123.688 122.820 -0.572 0.000 1.940 252 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 252 A C 2.372 179.725 177.584 -0.384 0.000 1.176 252 A CA 2.045 53.704 52.037 -0.629 0.000 0.631 252 A CB -1.454 16.991 19.000 -0.924 0.000 0.814 252 A HN 0.482 nan 8.150 nan 0.000 0.446 253 G N -0.487 108.131 108.800 -0.303 0.000 2.453 253 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.215 253 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.215 253 G C 1.498 176.316 174.900 -0.137 0.000 1.201 253 G CA 1.316 46.300 45.100 -0.192 0.000 0.784 253 G HN 0.353 nan 8.290 nan 0.000 0.545 254 V N 1.093 120.935 119.914 -0.120 0.000 2.490 254 V HA -0.137 3.983 4.120 -0.000 0.000 0.250 254 V C 2.739 178.808 176.094 -0.042 0.000 1.061 254 V CA 1.329 63.594 62.300 -0.058 0.000 1.064 254 V CB -0.355 31.451 31.823 -0.028 0.000 0.670 254 V HN 0.384 nan 8.190 nan 0.000 0.461 255 I N 0.313 120.819 120.570 -0.108 0.000 2.163 255 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 255 I C 2.274 178.362 176.117 -0.048 0.000 1.081 255 I CA 1.924 63.184 61.300 -0.067 0.000 1.353 255 I CB -0.522 37.379 38.000 -0.166 0.000 1.054 255 I HN 0.382 nan 8.210 nan 0.000 0.407 256 N N 0.762 119.397 118.700 -0.108 0.000 2.149 256 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 256 N C 1.518 177.012 175.510 -0.027 0.000 1.019 256 N CA 1.247 54.246 53.050 -0.084 0.000 0.857 256 N CB -0.114 38.296 38.487 -0.128 0.000 0.997 256 N HN 0.296 nan 8.380 nan 0.000 0.426 257 N N 1.005 119.693 118.700 -0.020 0.000 2.028 257 N HA -0.089 4.651 4.740 -0.000 0.000 0.194 257 N C 1.698 177.247 175.510 0.065 0.000 1.050 257 N CA 1.463 54.519 53.050 0.010 0.000 0.848 257 N CB -0.500 37.991 38.487 0.006 0.000 1.038 257 N HN 0.197 nan 8.380 nan 0.000 0.423 258 A N 0.125 123.008 122.820 0.105 0.000 1.978 258 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 258 A C 2.030 179.783 177.584 0.282 0.000 1.170 258 A CA 0.990 53.163 52.037 0.226 0.000 0.636 258 A CB -0.674 18.442 19.000 0.193 0.000 0.810 258 A HN 0.245 nan 8.150 nan 0.000 0.448 259 L N -0.486 120.834 121.223 0.162 0.000 2.362 259 L HA -0.046 4.294 4.340 -0.000 0.000 0.219 259 L C 2.115 179.087 176.870 0.169 0.000 1.134 259 L CA 2.116 57.050 54.840 0.157 0.000 0.807 259 L CB -0.290 41.793 42.059 0.041 0.000 0.927 259 L HN 0.660 nan 8.230 nan 0.000 0.447 260 E N -0.952 119.313 120.200 0.109 0.000 2.251 260 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 260 E C 2.110 178.728 176.600 0.030 0.000 0.964 260 E CA 0.296 56.732 56.400 0.059 0.000 0.868 260 E CB 0.017 29.729 29.700 0.020 0.000 0.828 260 E HN 0.348 nan 8.360 nan 0.000 0.481 261 K N -0.973 119.438 120.400 0.019 0.000 2.365 261 K HA -0.076 4.244 4.320 -0.000 0.000 0.197 261 K C 0.651 177.038 176.600 -0.356 0.000 1.042 261 K CA 1.149 57.341 56.287 -0.159 0.000 0.987 261 K CB 0.124 32.508 32.500 -0.193 0.000 0.779 261 K HN 0.254 nan 8.250 nan 0.000 0.484 262 H N -2.595 116.540 119.070 0.107 0.000 3.400 262 H HA 0.202 4.758 4.556 -0.000 0.000 0.251 262 H C -0.616 174.648 175.328 -0.105 0.000 1.040 262 H CA -0.041 56.049 56.048 0.070 0.000 1.175 262 H CB 0.729 30.637 29.762 0.243 0.000 1.487 262 H HN -0.027 nan 8.280 nan 0.000 0.505 263 F N 2.620 122.602 119.950 0.053 0.000 2.577 263 F HA 0.295 4.822 4.527 0.000 0.000 0.342 263 F C -2.435 173.351 175.800 -0.023 0.000 1.479 263 F CA -2.834 55.148 58.000 -0.029 0.000 1.110 263 F CB 0.697 39.647 39.000 -0.085 0.000 1.306 263 F HN -0.103 nan 8.300 nan 0.000 0.554 264 P HA 0.011 nan 4.420 nan 0.000 0.267 264 P C -2.414 174.919 177.300 0.055 0.000 1.195 264 P CA -0.702 62.425 63.100 0.045 0.000 0.773 264 P CB 0.110 31.814 31.700 0.006 0.000 0.837 265 P HA -0.005 nan 4.420 nan 0.000 0.266 265 P C -0.290 177.040 177.300 0.050 0.000 1.180 265 P CA 1.105 64.234 63.100 0.047 0.000 0.765 265 P CB 0.253 31.971 31.700 0.031 0.000 0.806 266 D N 1.402 121.840 120.400 0.062 0.000 2.633 266 D HA 0.038 4.678 4.640 -0.000 0.000 0.198 266 D C 0.556 176.904 176.300 0.080 0.000 1.273 266 D CA -0.398 53.642 54.000 0.068 0.000 0.830 266 D CB 0.915 41.763 40.800 0.080 0.000 1.771 266 D HN 0.070 nan 8.370 nan 0.000 0.547 267 L N 2.836 124.100 121.223 0.068 0.000 2.265 267 L HA -0.066 4.274 4.340 -0.000 0.000 0.215 267 L C 2.200 179.126 176.870 0.093 0.000 1.117 267 L CA 1.068 55.951 54.840 0.072 0.000 0.782 267 L CB -0.018 42.074 42.059 0.054 0.000 0.914 267 L HN 0.240 nan 8.230 nan 0.000 0.441 268 K N -0.570 119.892 120.400 0.104 0.000 2.243 268 K HA -0.002 4.318 4.320 -0.000 0.000 0.201 268 K C 0.447 177.177 176.600 0.217 0.000 1.051 268 K CA 0.123 56.488 56.287 0.130 0.000 0.970 268 K CB 0.156 32.722 32.500 0.111 0.000 0.755 268 K HN -0.017 nan 8.250 nan 0.000 0.465 269 L N 0.920 122.263 121.223 0.201 0.000 2.371 269 L HA 0.182 4.522 4.340 -0.000 0.000 0.272 269 L C -0.809 176.165 176.870 0.174 0.000 1.124 269 L CA 0.778 55.754 54.840 0.227 0.000 0.816 269 L CB 1.377 43.551 42.059 0.191 0.000 1.129 269 L HN -0.101 nan 8.230 nan 0.000 0.448 270 T N 6.249 120.895 114.554 0.153 0.000 2.881 270 T HA 0.550 4.900 4.350 -0.000 0.000 0.291 270 T C -0.377 174.348 174.700 0.043 0.000 0.990 270 T CA -0.202 61.960 62.100 0.102 0.000 0.976 270 T CB 0.803 69.736 68.868 0.107 0.000 0.970 270 T HN 0.434 nan 8.240 nan 0.000 0.438 271 I N 3.968 124.559 120.570 0.035 0.000 2.378 271 I HA 0.648 4.818 4.170 -0.000 0.000 0.291 271 I C 0.036 176.183 176.117 0.050 0.000 0.992 271 I CA -0.956 60.334 61.300 -0.017 0.000 1.154 271 I CB 1.505 39.477 38.000 -0.046 0.000 1.315 271 I HN 0.427 nan 8.210 nan 0.000 0.448 272 V N 3.072 123.001 119.914 0.025 0.000 3.158 272 V HA 1.040 5.160 4.120 -0.000 0.000 0.311 272 V C -0.664 175.509 176.094 0.132 0.000 1.181 272 V CA -0.589 61.792 62.300 0.136 0.000 1.054 272 V CB 1.805 33.683 31.823 0.091 0.000 1.085 272 V HN 0.799 nan 8.190 nan 0.000 0.446 273 A N 0.443 123.418 122.820 0.259 0.000 2.569 273 A HA 0.888 5.208 4.320 -0.000 0.000 0.290 273 A C -0.778 176.965 177.584 0.266 0.000 1.136 273 A CA -0.655 51.562 52.037 0.301 0.000 0.710 273 A CB 1.856 21.177 19.000 0.535 0.000 1.303 273 A HN 0.939 nan 8.150 nan 0.000 0.413 274 E N 1.597 121.968 120.200 0.285 0.000 3.170 274 E HA 0.260 4.610 4.350 -0.000 0.000 0.212 274 E C -2.619 174.152 176.600 0.285 0.000 1.143 274 E CA -1.618 54.917 56.400 0.226 0.000 1.139 274 E CB 1.044 30.856 29.700 0.186 0.000 1.346 274 E HN 0.446 nan 8.360 nan 0.000 0.432 275 P HA 0.077 nan 4.420 nan 0.000 0.276 275 P C 0.140 177.628 177.300 0.313 0.000 1.230 275 P CA 0.124 63.448 63.100 0.372 0.000 0.776 275 P CB 2.188 33.932 31.700 0.074 0.000 0.888 276 G N 4.230 113.239 108.800 0.348 0.000 2.732 276 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.206 276 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.206 276 G C 1.342 176.391 174.900 0.249 0.000 1.253 276 G CA -0.147 45.082 45.100 0.216 0.000 0.796 276 G HN 0.511 nan 8.290 nan 0.000 0.616 277 R N -0.658 119.956 120.500 0.190 0.000 2.148 277 R HA 0.046 4.386 4.340 -0.000 0.000 0.223 277 R C 2.197 178.590 176.300 0.156 0.000 1.088 277 R CA 1.297 57.462 56.100 0.107 0.000 0.985 277 R CB -0.955 29.432 30.300 0.144 0.000 0.880 277 R HN 0.386 nan 8.270 nan 0.000 0.451 278 Y N 1.288 121.678 120.300 0.151 0.000 2.102 278 Y HA -0.316 4.234 4.550 0.000 0.000 0.280 278 Y C 1.398 177.240 175.900 -0.097 0.000 1.178 278 Y CA 1.778 59.884 58.100 0.010 0.000 1.146 278 Y CB -0.321 38.129 38.460 -0.018 0.000 0.968 278 Y HN 0.007 nan 8.280 nan 0.000 0.504 279 Y N -1.126 119.188 120.300 0.022 0.000 2.516 279 Y HA -0.015 4.535 4.550 -0.000 0.000 0.291 279 Y C 2.084 177.886 175.900 -0.163 0.000 1.131 279 Y CA 1.210 59.234 58.100 -0.127 0.000 1.281 279 Y CB 0.260 38.616 38.460 -0.173 0.000 1.013 279 Y HN 0.194 nan 8.280 nan 0.000 0.554 280 V N -5.674 114.258 119.914 0.029 0.000 3.426 280 V HA 0.455 4.575 4.120 -0.000 0.000 0.271 280 V C 1.880 177.973 176.094 -0.002 0.000 1.530 280 V CA 0.353 62.657 62.300 0.007 0.000 1.021 280 V CB -0.402 31.395 31.823 -0.044 0.000 0.824 280 V HN 0.026 nan 8.190 nan 0.000 0.432 281 A N 2.681 125.481 122.820 -0.034 0.000 1.869 281 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 281 A C 2.453 180.060 177.584 0.038 0.000 1.203 281 A CA 3.290 55.319 52.037 -0.014 0.000 0.638 281 A CB -1.164 17.836 19.000 -0.000 0.000 0.831 281 A HN 1.251 nan 8.150 nan 0.000 0.450 282 S N -0.717 114.991 115.700 0.013 0.000 2.561 282 S HA 0.350 4.820 4.470 -0.000 0.000 0.225 282 S C 1.702 176.341 174.600 0.066 0.000 0.977 282 S CA 0.917 59.136 58.200 0.032 0.000 0.926 282 S CB -0.257 62.933 63.200 -0.018 0.000 0.769 282 S HN 0.921 nan 8.310 nan 0.000 0.533 283 A N 0.221 123.107 122.820 0.109 0.000 2.119 283 A HA 0.407 4.727 4.320 -0.000 0.000 0.216 283 A C 0.235 177.900 177.584 0.134 0.000 1.152 283 A CA 0.191 52.304 52.037 0.127 0.000 0.708 283 A CB -0.354 18.746 19.000 0.166 0.000 0.805 283 A HN 0.496 nan 8.150 nan 0.000 0.460 284 F N -0.372 119.574 119.950 -0.007 0.000 2.458 284 F HA 0.500 5.027 4.527 -0.000 0.000 0.336 284 F C 0.184 176.062 175.800 0.130 0.000 1.114 284 F CA -0.371 57.643 58.000 0.024 0.000 0.987 284 F CB 2.100 41.018 39.000 -0.136 0.000 1.130 284 F HN -0.258 nan 8.300 nan 0.000 0.458 285 T N 5.038 119.755 114.554 0.271 0.000 2.840 285 T HA 0.452 4.802 4.350 -0.000 0.000 0.287 285 T C -1.203 173.660 174.700 0.271 0.000 0.991 285 T CA -0.439 61.801 62.100 0.233 0.000 0.964 285 T CB 1.080 70.013 68.868 0.108 0.000 0.954 285 T HN 0.362 nan 8.240 nan 0.000 0.438 286 L N 3.852 125.203 121.223 0.213 0.000 2.289 286 L HA 0.809 5.149 4.340 -0.000 0.000 0.285 286 L C -0.282 176.536 176.870 -0.087 0.000 1.049 286 L CA -0.341 54.448 54.840 -0.085 0.000 0.804 286 L CB 0.750 42.689 42.059 -0.200 0.000 1.195 286 L HN 0.707 nan 8.230 nan 0.000 0.428 287 A N 5.930 128.512 122.820 -0.396 0.000 2.267 287 A HA 0.668 4.988 4.320 -0.000 0.000 0.315 287 A C -0.797 176.746 177.584 -0.069 0.000 1.297 287 A CA -0.385 51.410 52.037 -0.403 0.000 0.865 287 A CB 0.695 18.932 19.000 -1.271 0.000 1.165 287 A HN 0.865 nan 8.150 nan 0.000 0.513 288 V N 0.990 121.062 119.914 0.263 0.000 2.667 288 V HA 0.603 4.723 4.120 -0.000 0.000 0.308 288 V C -0.228 176.004 176.094 0.229 0.000 1.048 288 V CA -1.035 61.435 62.300 0.284 0.000 0.928 288 V CB 1.601 33.578 31.823 0.257 0.000 1.004 288 V HN 0.849 nan 8.190 nan 0.000 0.444 289 N N 2.036 120.661 118.700 -0.126 0.000 2.419 289 N HA 0.509 5.249 4.740 -0.000 0.000 0.277 289 N C -0.656 174.715 175.510 -0.232 0.000 1.006 289 N CA -0.688 52.020 53.050 -0.570 0.000 0.923 289 N CB 1.741 39.617 38.487 -1.018 0.000 1.140 289 N HN 0.739 nan 8.380 nan 0.000 0.488 290 V N 5.978 125.783 119.914 -0.182 0.000 2.450 290 V HA 0.000 4.120 4.120 -0.000 0.000 0.281 290 V C 1.446 177.524 176.094 -0.026 0.000 1.019 290 V CA 0.298 62.588 62.300 -0.018 0.000 1.062 290 V CB -0.090 31.748 31.823 0.025 0.000 0.979 290 V HN 0.680 nan 8.190 nan 0.000 0.477 291 I N 2.274 122.871 120.570 0.045 0.000 3.854 291 I HA 0.664 4.834 4.170 -0.000 0.000 0.312 291 I C 0.761 176.900 176.117 0.036 0.000 1.273 291 I CA 0.337 61.650 61.300 0.020 0.000 1.298 291 I CB 0.311 38.326 38.000 0.024 0.000 1.071 291 I HN 0.545 nan 8.210 nan 0.000 0.428 292 A N 0.996 123.882 122.820 0.111 0.000 2.612 292 A HA 0.749 5.069 4.320 -0.000 0.000 0.293 292 A C -1.236 176.455 177.584 0.178 0.000 1.075 292 A CA -0.644 51.416 52.037 0.037 0.000 0.680 292 A CB 1.949 20.832 19.000 -0.194 0.000 1.279 292 A HN 0.150 nan 8.150 nan 0.000 0.411 293 K N 0.514 120.960 120.400 0.077 0.000 2.512 293 K HA 0.683 5.003 4.320 -0.000 0.000 0.263 293 K C -1.659 174.942 176.600 0.001 0.000 0.966 293 K CA -0.539 55.810 56.287 0.104 0.000 0.851 293 K CB 2.017 34.597 32.500 0.134 0.000 1.395 293 K HN 0.728 nan 8.250 nan 0.000 0.440 294 K N 1.375 121.755 120.400 -0.034 0.000 2.542 294 K HA 0.409 4.729 4.320 -0.000 0.000 0.259 294 K C -1.214 175.252 176.600 -0.223 0.000 0.932 294 K CA -0.863 55.364 56.287 -0.101 0.000 0.820 294 K CB 2.333 34.793 32.500 -0.068 0.000 1.345 294 K HN 0.276 nan 8.250 nan 0.000 0.432 295 V N 0.294 120.028 119.914 -0.300 0.000 3.204 295 V HA 0.626 4.746 4.120 -0.000 0.000 0.316 295 V C 0.101 175.966 176.094 -0.381 0.000 1.160 295 V CA -0.628 61.337 62.300 -0.558 0.000 1.044 295 V CB 1.969 33.447 31.823 -0.575 0.000 1.136 295 V HN 1.076 nan 8.190 nan 0.000 0.455 313 S N 3.314 118.928 115.700 -0.143 0.000 2.570 313 S HA 0.928 5.398 4.470 -0.000 0.000 0.270 313 S C -1.750 172.665 174.600 -0.309 0.000 1.149 313 S CA -0.354 57.818 58.200 -0.047 0.000 0.837 313 S CB 0.713 63.899 63.200 -0.025 0.000 1.124 313 S HN 0.353 nan 8.310 nan 0.000 0.465 314 F N 1.624 121.508 119.950 -0.109 0.000 2.593 314 F HA 0.719 5.246 4.527 -0.000 0.000 0.320 314 F C 0.146 175.791 175.800 -0.259 0.000 1.060 314 F CA -0.769 57.077 58.000 -0.256 0.000 0.940 314 F CB 2.100 40.873 39.000 -0.377 0.000 1.268 314 F HN 0.398 nan 8.300 nan 0.000 0.475 315 M N 1.970 121.434 119.600 -0.226 0.000 2.327 315 M HA 0.447 4.927 4.480 -0.000 0.000 0.298 315 M C -1.840 174.318 176.300 -0.237 0.000 1.065 315 M CA -0.501 54.759 55.300 -0.067 0.000 0.916 315 M CB 2.299 34.927 32.600 0.046 0.000 1.630 315 M HN 0.483 nan 8.290 nan 0.000 0.442 316 Y N 1.143 121.580 120.300 0.228 0.000 2.485 316 Y HA 0.598 5.148 4.550 0.000 0.000 0.345 316 Y C -1.158 174.798 175.900 0.092 0.000 0.998 316 Y CA -0.773 57.458 58.100 0.217 0.000 1.059 316 Y CB 1.633 40.187 38.460 0.156 0.000 1.234 316 Y HN 0.423 nan 8.280 nan 0.000 0.461 317 Y N 1.704 122.176 120.300 0.286 0.000 2.341 317 Y HA 0.584 5.134 4.550 -0.000 0.000 0.338 317 Y C -0.168 175.814 175.900 0.136 0.000 0.965 317 Y CA -1.392 56.828 58.100 0.200 0.000 1.108 317 Y CB 1.484 40.001 38.460 0.093 0.000 1.180 317 Y HN 0.397 nan 8.280 nan 0.000 0.458 318 V N -0.107 119.923 119.914 0.193 0.000 2.919 318 V HA 0.531 4.651 4.120 -0.000 0.000 0.316 318 V C 0.101 176.250 176.094 0.091 0.000 1.077 318 V CA -1.216 61.152 62.300 0.113 0.000 0.977 318 V CB 2.120 33.994 31.823 0.085 0.000 1.039 318 V HN 0.785 nan 8.190 nan 0.000 0.441 319 N N 0.588 119.327 118.700 0.065 0.000 2.652 319 N HA 0.234 4.974 4.740 -0.000 0.000 0.259 319 N C -0.530 175.031 175.510 0.084 0.000 1.240 319 N CA 0.153 53.244 53.050 0.069 0.000 0.951 319 N CB -0.388 38.129 38.487 0.050 0.000 1.281 319 N HN 0.892 nan 8.380 nan 0.000 0.507 320 D N -1.902 118.546 120.400 0.080 0.000 2.722 320 D HA 0.602 5.242 4.640 -0.000 0.000 0.231 320 D C -0.784 175.558 176.300 0.070 0.000 1.218 320 D CA -0.165 53.905 54.000 0.117 0.000 0.753 320 D CB 1.611 42.502 40.800 0.151 0.000 1.471 320 D HN 0.265 nan 8.370 nan 0.000 0.455 321 G N -0.205 108.692 108.800 0.162 0.000 2.494 321 G HA2 0.362 4.322 3.960 -0.000 0.000 0.308 321 G HA3 0.362 4.322 3.960 -0.000 0.000 0.308 321 G C 1.014 176.043 174.900 0.215 0.000 1.263 321 G CA 0.086 45.228 45.100 0.070 0.000 0.840 321 G HN 0.930 nan 8.290 nan 0.000 0.479 322 V N -1.963 118.024 119.914 0.122 0.000 2.428 322 V HA -0.237 3.883 4.120 -0.000 0.000 0.255 322 V C 1.823 177.897 176.094 -0.032 0.000 1.080 322 V CA 2.209 64.532 62.300 0.038 0.000 1.083 322 V CB -1.132 30.637 31.823 -0.090 0.000 0.665 322 V HN 0.562 nan 8.190 nan 0.000 0.461 323 Y N 1.941 122.286 120.300 0.076 0.000 2.496 323 Y HA 0.601 5.151 4.550 -0.000 0.000 0.313 323 Y C 1.376 177.336 175.900 0.099 0.000 1.184 323 Y CA 0.343 58.490 58.100 0.079 0.000 1.275 323 Y CB -0.071 38.428 38.460 0.064 0.000 1.103 323 Y HN 0.553 nan 8.280 nan 0.000 0.513 324 G N -2.266 106.656 108.800 0.203 0.000 2.827 324 G HA2 0.080 4.040 3.960 -0.000 0.000 0.202 324 G HA3 0.080 4.040 3.960 -0.000 0.000 0.202 324 G C 0.729 175.718 174.900 0.150 0.000 1.185 324 G CA -0.057 45.151 45.100 0.179 0.000 0.920 324 G HN -0.099 nan 8.290 nan 0.000 0.550 325 S N -0.102 115.678 115.700 0.133 0.000 2.428 325 S HA -0.149 4.321 4.470 -0.000 0.000 0.240 325 S C 1.445 175.939 174.600 -0.177 0.000 1.036 325 S CA 1.807 60.022 58.200 0.024 0.000 1.009 325 S CB -0.364 62.810 63.200 -0.043 0.000 0.803 325 S HN 0.342 nan 8.310 nan 0.000 0.486 326 F N 2.075 122.016 119.950 -0.016 0.000 2.645 326 F HA 0.181 4.708 4.527 0.000 0.000 0.300 326 F C 1.521 177.289 175.800 -0.052 0.000 1.115 326 F CA -0.427 57.532 58.000 -0.068 0.000 1.355 326 F CB -0.616 38.291 39.000 -0.156 0.000 1.026 326 F HN 0.222 nan 8.300 nan 0.000 0.536 327 N N 0.058 118.817 118.700 0.098 0.000 2.443 327 N HA -0.215 4.525 4.740 -0.000 0.000 0.184 327 N C 1.766 177.323 175.510 0.079 0.000 1.037 327 N CA 1.284 54.372 53.050 0.064 0.000 0.896 327 N CB -1.238 37.360 38.487 0.185 0.000 0.959 327 N HN 0.397 nan 8.380 nan 0.000 0.442 328 C N -1.138 118.210 119.300 0.079 0.000 2.430 328 C HA 0.213 4.673 4.460 -0.000 0.000 0.288 328 C C 2.189 177.198 174.990 0.032 0.000 1.448 328 C CA -0.365 58.700 59.018 0.078 0.000 1.784 328 C CB -1.636 26.138 27.740 0.057 0.000 1.776 328 C HN 0.488 nan 8.230 nan 0.000 0.547 329 I N 0.515 121.092 120.570 0.012 0.000 2.617 329 I HA -0.074 4.096 4.170 -0.000 0.000 0.256 329 I C 2.504 178.550 176.117 -0.118 0.000 1.167 329 I CA 1.340 62.628 61.300 -0.019 0.000 1.469 329 I CB -0.145 37.852 38.000 -0.004 0.000 1.098 329 I HN 0.352 nan 8.210 nan 0.000 0.436 330 L N -1.503 119.605 121.223 -0.191 0.000 2.286 330 L HA -0.018 4.322 4.340 -0.000 0.000 0.203 330 L C 2.217 178.867 176.870 -0.367 0.000 1.068 330 L CA 0.766 55.408 54.840 -0.330 0.000 0.811 330 L CB -0.478 41.305 42.059 -0.460 0.000 0.989 330 L HN 0.121 nan 8.230 nan 0.000 0.467 331 Y N -0.595 119.605 120.300 -0.166 0.000 2.314 331 Y HA -0.090 4.460 4.550 0.000 0.000 0.294 331 Y C 1.727 177.513 175.900 -0.191 0.000 1.119 331 Y CA 0.584 58.580 58.100 -0.172 0.000 1.179 331 Y CB 0.393 38.775 38.460 -0.129 0.000 1.025 331 Y HN 0.081 nan 8.280 nan 0.000 0.541 332 D N -1.800 118.610 120.400 0.016 0.000 2.501 332 D HA 0.057 4.697 4.640 -0.000 0.000 0.224 332 D C -0.141 176.239 176.300 0.134 0.000 1.202 332 D CA 0.160 54.186 54.000 0.044 0.000 0.829 332 D CB -0.190 40.664 40.800 0.090 0.000 1.023 332 D HN 0.229 nan 8.370 nan 0.000 0.499 333 H N -1.468 117.617 119.070 0.024 0.000 3.047 333 H HA -0.191 4.365 4.556 -0.000 0.000 0.263 333 H C 0.324 175.674 175.328 0.036 0.000 1.168 333 H CA 0.833 56.894 56.048 0.021 0.000 1.152 333 H CB -1.975 27.801 29.762 0.023 0.000 1.278 333 H HN 0.303 nan 8.280 nan 0.000 0.339 334 A N 1.117 124.007 122.820 0.117 0.000 2.511 334 A HA 0.410 4.730 4.320 -0.000 0.000 0.242 334 A C 0.824 178.460 177.584 0.088 0.000 1.069 334 A CA 0.349 52.449 52.037 0.105 0.000 0.763 334 A CB 0.513 19.564 19.000 0.084 0.000 1.001 334 A HN 0.194 nan 8.150 nan 0.000 0.498 335 V N 4.006 123.973 119.914 0.089 0.000 2.376 335 V HA 0.506 4.626 4.120 -0.000 0.000 0.287 335 V C 0.207 176.350 176.094 0.081 0.000 1.015 335 V CA -0.608 61.733 62.300 0.069 0.000 0.834 335 V CB 0.624 32.483 31.823 0.061 0.000 1.001 335 V HN 0.950 nan 8.190 nan 0.000 0.428 336 V N 2.466 122.441 119.914 0.102 0.000 2.966 336 V HA 0.737 4.857 4.120 -0.000 0.000 0.317 336 V C -0.184 175.957 176.094 0.079 0.000 1.070 336 V CA -1.038 61.371 62.300 0.182 0.000 1.008 336 V CB 1.796 33.848 31.823 0.381 0.000 1.070 336 V HN 0.850 nan 8.190 nan 0.000 0.457 337 R N 2.310 122.866 120.500 0.093 0.000 2.435 337 R HA 0.481 4.822 4.340 -0.000 0.000 0.308 337 R C -2.856 173.280 176.300 -0.273 0.000 0.975 337 R CA -1.724 54.235 56.100 -0.236 0.000 0.867 337 R CB 2.099 32.302 30.300 -0.162 0.000 1.171 337 R HN 0.629 nan 8.270 nan 0.000 0.470 338 P HA 0.063 nan 4.420 nan 0.000 0.271 338 P C -0.952 176.160 177.300 -0.314 0.000 1.216 338 P CA -0.376 62.327 63.100 -0.661 0.000 0.771 338 P CB 1.107 32.652 31.700 -0.258 0.000 0.864 339 L N 6.128 127.106 121.223 -0.410 0.000 2.457 339 L HA 0.479 4.819 4.340 -0.000 0.000 0.266 339 L C -2.634 174.150 176.870 -0.143 0.000 0.979 339 L CA -2.414 52.323 54.840 -0.172 0.000 0.857 339 L CB 1.789 43.768 42.059 -0.134 0.000 1.213 339 L HN 0.157 nan 8.230 nan 0.000 0.418 340 P HA 0.029 nan 4.420 nan 0.000 0.266 340 P C -0.665 176.621 177.300 -0.022 0.000 1.186 340 P CA 0.230 63.295 63.100 -0.058 0.000 0.767 340 P CB 0.490 32.160 31.700 -0.050 0.000 0.820 341 Q N 1.890 121.701 119.800 0.019 0.000 2.188 341 Q HA 0.151 4.491 4.340 -0.000 0.000 0.212 341 Q C 0.123 176.145 176.000 0.036 0.000 0.846 341 Q CA 0.341 56.163 55.803 0.031 0.000 0.989 341 Q CB 0.273 29.050 28.738 0.066 0.000 1.114 341 Q HN 0.162 nan 8.270 nan 0.000 0.488 342 R N 1.335 121.852 120.500 0.028 0.000 2.363 342 R HA 0.239 4.579 4.340 -0.000 0.000 0.297 342 R C -0.963 175.342 176.300 0.008 0.000 1.208 342 R CA -0.494 55.621 56.100 0.024 0.000 1.121 342 R CB 0.639 30.955 30.300 0.026 0.000 1.124 342 R HN 0.273 nan 8.270 nan 0.000 0.561 343 E N 2.984 123.188 120.200 0.006 0.000 2.492 343 E HA -0.056 4.294 4.350 -0.000 0.000 0.266 343 E C -2.043 174.556 176.600 -0.001 0.000 1.047 343 E CA -0.341 56.059 56.400 0.000 0.000 0.968 343 E CB 0.187 29.887 29.700 0.000 0.000 0.960 343 E HN 0.323 nan 8.360 nan 0.000 0.452 344 P HA -0.049 nan 4.420 nan 0.000 0.272 344 P C 0.020 177.316 177.300 -0.006 0.000 1.243 344 P CA 0.386 63.480 63.100 -0.009 0.000 0.803 344 P CB 0.429 32.121 31.700 -0.012 0.000 0.974 345 I N -2.883 117.682 120.570 -0.008 0.000 4.305 345 I HA 0.444 4.614 4.170 -0.000 0.000 0.258 345 I C -1.545 174.567 176.117 -0.009 0.000 0.792 345 I CA -0.498 60.799 61.300 -0.005 0.000 2.590 345 I CB -1.008 36.991 38.000 -0.001 0.000 1.507 345 I HN 0.222 nan 8.210 nan 0.000 0.504 346 P HA 0.264 nan 4.420 nan 0.000 0.269 346 P C -0.035 177.251 177.300 -0.024 0.000 1.285 346 P CA 0.245 63.336 63.100 -0.015 0.000 0.777 346 P CB 0.607 32.301 31.700 -0.011 0.000 1.938 347 N N 0.278 118.963 118.700 -0.025 0.000 2.327 347 N HA 0.089 4.829 4.740 -0.000 0.000 0.231 347 N C -0.082 175.403 175.510 -0.042 0.000 1.130 347 N CA 0.019 53.049 53.050 -0.034 0.000 0.845 347 N CB -0.277 38.195 38.487 -0.026 0.000 1.073 347 N HN 0.290 nan 8.380 nan 0.000 0.496 348 E N 0.883 121.059 120.200 -0.039 0.000 2.696 348 E HA -0.156 4.194 4.350 -0.000 0.000 0.270 348 E C 0.124 176.671 176.600 -0.089 0.000 0.958 348 E CA 0.923 57.297 56.400 -0.043 0.000 0.964 348 E CB 0.693 30.372 29.700 -0.036 0.000 0.948 348 E HN 0.069 nan 8.360 nan 0.000 0.472 349 K N 3.016 123.345 120.400 -0.119 0.000 2.234 349 K HA 0.203 4.523 4.320 -0.000 0.000 0.282 349 K C -1.064 175.271 176.600 -0.441 0.000 1.039 349 K CA -0.602 55.511 56.287 -0.290 0.000 0.928 349 K CB 0.485 32.780 32.500 -0.342 0.000 1.039 349 K HN 0.197 nan 8.250 nan 0.000 0.470 350 L N 4.595 125.566 121.223 -0.420 0.000 2.334 350 L HA 0.460 4.800 4.340 -0.000 0.000 0.276 350 L C -1.178 175.529 176.870 -0.271 0.000 1.014 350 L CA -0.460 54.243 54.840 -0.228 0.000 0.815 350 L CB 1.164 43.210 42.059 -0.021 0.000 1.268 350 L HN 0.505 nan 8.230 nan 0.000 0.428 351 Y N 1.838 122.220 120.300 0.135 0.000 2.545 351 Y HA 0.579 5.129 4.550 -0.000 0.000 0.348 351 Y C -2.282 173.528 175.900 -0.150 0.000 1.002 351 Y CA -3.053 55.114 58.100 0.111 0.000 1.039 351 Y CB 0.924 39.542 38.460 0.263 0.000 1.271 351 Y HN 0.426 nan 8.280 nan 0.000 0.467 352 P HA 0.123 nan 4.420 nan 0.000 0.267 352 P C -0.600 176.679 177.300 -0.034 0.000 1.209 352 P CA 0.392 63.166 63.100 -0.544 0.000 0.763 352 P CB 1.218 32.624 31.700 -0.490 0.000 0.816 353 S N 1.541 117.267 115.700 0.044 0.000 2.841 353 S HA 0.786 5.256 4.470 -0.000 0.000 0.318 353 S C -0.368 174.345 174.600 0.188 0.000 1.127 353 S CA -0.499 57.843 58.200 0.237 0.000 0.883 353 S CB 1.578 65.061 63.200 0.472 0.000 1.271 353 S HN 0.672 nan 8.310 nan 0.000 0.567 354 S N -0.363 115.483 115.700 0.244 0.000 2.542 354 S HA 0.640 5.110 4.470 -0.000 0.000 0.276 354 S C -1.424 173.246 174.600 0.117 0.000 1.148 354 S CA -0.743 57.513 58.200 0.093 0.000 0.886 354 S CB 0.601 63.861 63.200 0.101 0.000 1.109 354 S HN 0.460 nan 8.310 nan 0.000 0.458 355 V N 1.499 121.334 119.914 -0.131 0.000 2.769 355 V HA 0.776 4.896 4.120 -0.000 0.000 0.312 355 V C -1.078 174.736 176.094 -0.467 0.000 1.058 355 V CA -0.525 61.731 62.300 -0.073 0.000 0.952 355 V CB 1.413 33.237 31.823 0.002 0.000 1.019 355 V HN 0.976 nan 8.190 nan 0.000 0.445 356 W N 0.109 121.237 121.300 -0.286 0.000 3.107 356 W HA 0.696 5.356 4.660 -0.000 0.000 0.331 356 W C 0.371 176.764 176.519 -0.211 0.000 1.204 356 W CA -0.558 56.590 57.345 -0.329 0.000 1.184 356 W CB 1.611 30.709 29.460 -0.602 0.000 1.421 356 W HN 0.841 nan 8.180 nan 0.000 0.544 357 G N 1.936 110.793 108.800 0.095 0.000 2.539 357 G HA2 0.357 4.317 3.960 -0.000 0.000 0.258 357 G HA3 0.357 4.317 3.960 -0.000 0.000 0.258 357 G C -1.499 173.510 174.900 0.181 0.000 1.202 357 G CA -0.975 44.176 45.100 0.084 0.000 0.851 357 G HN 0.326 nan 8.290 nan 0.000 0.556 358 P HA 0.009 nan 4.420 nan 0.000 0.242 358 P C 0.712 178.069 177.300 0.095 0.000 1.197 358 P CA 0.524 63.707 63.100 0.139 0.000 0.765 358 P CB 0.255 32.011 31.700 0.094 0.000 0.936 359 T N -0.133 114.473 114.554 0.087 0.000 2.909 359 T HA 0.124 4.474 4.350 -0.000 0.000 0.289 359 T C 1.222 175.940 174.700 0.030 0.000 1.005 359 T CA -0.272 61.831 62.100 0.005 0.000 1.084 359 T CB 0.593 69.408 68.868 -0.088 0.000 0.975 359 T HN 0.035 nan 8.240 nan 0.000 0.509 360 C N 2.099 121.384 119.300 -0.025 0.000 2.466 360 C HA 0.013 4.473 4.460 -0.000 0.000 0.283 360 C C 1.226 176.226 174.990 0.017 0.000 1.472 360 C CA -0.273 58.739 59.018 -0.011 0.000 1.765 360 C CB -1.098 26.620 27.740 -0.037 0.000 1.724 360 C HN 0.739 nan 8.230 nan 0.000 0.560 361 D N 0.610 121.031 120.400 0.036 0.000 2.371 361 D HA 0.122 4.762 4.640 -0.000 0.000 0.256 361 D C 1.228 177.624 176.300 0.161 0.000 1.193 361 D CA 0.383 54.444 54.000 0.103 0.000 0.881 361 D CB 1.253 42.168 40.800 0.191 0.000 1.143 361 D HN 0.339 nan 8.370 nan 0.000 0.473 362 G N 3.276 112.159 108.800 0.138 0.000 2.776 362 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.209 362 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.209 362 G C 1.251 176.315 174.900 0.273 0.000 1.145 362 G CA 0.123 45.338 45.100 0.192 0.000 0.791 362 G HN 0.507 nan 8.290 nan 0.000 0.530 363 L N -0.497 120.844 121.223 0.198 0.000 2.477 363 L HA 0.337 4.677 4.340 -0.000 0.000 0.220 363 L C 0.876 177.815 176.870 0.115 0.000 1.106 363 L CA 0.346 55.263 54.840 0.128 0.000 0.851 363 L CB 0.305 42.410 42.059 0.077 0.000 0.994 363 L HN -0.036 nan 8.230 nan 0.000 0.462 364 D N 1.641 122.169 120.400 0.212 0.000 2.662 364 D HA -0.039 4.601 4.640 -0.000 0.000 0.228 364 D C -0.382 175.992 176.300 0.123 0.000 1.093 364 D CA 0.281 54.397 54.000 0.193 0.000 1.075 364 D CB -0.285 40.688 40.800 0.288 0.000 1.122 364 D HN 0.446 nan 8.370 nan 0.000 0.475 365 Q N 1.807 121.546 119.800 -0.102 0.000 2.316 365 Q HA 0.337 4.677 4.340 -0.000 0.000 0.264 365 Q C 0.727 176.453 176.000 -0.457 0.000 0.987 365 Q CA -0.667 54.831 55.803 -0.508 0.000 0.852 365 Q CB 1.566 29.794 28.738 -0.851 0.000 1.287 365 Q HN 0.292 nan 8.270 nan 0.000 0.448 366 I N 2.068 122.306 120.570 -0.554 0.000 2.512 366 I HA 0.087 4.257 4.170 -0.000 0.000 0.247 366 I C 0.117 176.008 176.117 -0.377 0.000 1.094 366 I CA 0.380 61.358 61.300 -0.535 0.000 1.427 366 I CB 0.799 38.299 38.000 -0.833 0.000 1.149 366 I HN 0.297 nan 8.210 nan 0.000 0.438 367 V N 0.588 120.276 119.914 -0.377 0.000 2.680 367 V HA 0.179 4.299 4.120 -0.000 0.000 0.309 367 V C 0.600 176.526 176.094 -0.280 0.000 1.052 367 V CA -0.494 61.674 62.300 -0.221 0.000 0.908 367 V CB 2.346 34.124 31.823 -0.074 0.000 1.001 367 V HN 0.169 nan 8.190 nan 0.000 0.431 368 E N 2.998 123.104 120.200 -0.158 0.000 2.057 368 E HA 0.188 4.538 4.350 -0.000 0.000 0.191 368 E C 1.029 177.613 176.600 -0.027 0.000 0.959 368 E CA 0.246 56.564 56.400 -0.136 0.000 0.828 368 E CB 0.413 30.065 29.700 -0.080 0.000 0.800 368 E HN 0.515 nan 8.360 nan 0.000 0.460 369 R N 0.259 120.792 120.500 0.054 0.000 2.797 369 R HA 0.173 4.513 4.340 -0.000 0.000 0.274 369 R C -2.158 174.261 176.300 0.198 0.000 1.652 369 R CA -0.420 55.732 56.100 0.086 0.000 1.175 369 R CB 0.623 30.961 30.300 0.064 0.000 1.283 369 R HN 0.144 nan 8.270 nan 0.000 0.513 370 Y N 2.802 123.114 120.300 0.020 0.000 2.391 370 Y HA 0.348 4.898 4.550 0.000 0.000 0.341 370 Y C -1.217 174.723 175.900 0.067 0.000 0.965 370 Y CA -1.192 56.961 58.100 0.087 0.000 1.067 370 Y CB 1.077 39.586 38.460 0.081 0.000 1.199 370 Y HN 0.366 nan 8.280 nan 0.000 0.450 371 Y N 6.245 126.373 120.300 -0.287 0.000 2.537 371 Y HA 0.380 4.930 4.550 -0.000 0.000 0.339 371 Y C -0.344 175.428 175.900 -0.213 0.000 1.066 371 Y CA 0.490 58.480 58.100 -0.183 0.000 1.357 371 Y CB 0.083 38.421 38.460 -0.202 0.000 1.175 371 Y HN 0.426 nan 8.280 nan 0.000 0.525 372 L N 6.135 127.396 121.223 0.063 0.000 2.359 372 L HA 0.592 4.932 4.340 -0.000 0.000 0.256 372 L C -2.367 174.541 176.870 0.064 0.000 1.026 372 L CA -2.437 52.423 54.840 0.033 0.000 0.828 372 L CB 2.838 44.907 42.059 0.017 0.000 1.406 372 L HN 0.344 nan 8.230 nan 0.000 0.413 373 P HA 0.044 nan 4.420 nan 0.000 0.274 373 P C -1.078 176.217 177.300 -0.009 0.000 1.246 373 P CA -0.399 62.721 63.100 0.033 0.000 0.795 373 P CB 0.683 32.377 31.700 -0.009 0.000 1.006 374 E N 1.427 121.625 120.200 -0.003 0.000 2.417 374 E HA 0.089 4.439 4.350 -0.000 0.000 0.261 374 E C -0.212 176.301 176.600 -0.146 0.000 1.000 374 E CA -0.114 56.097 56.400 -0.316 0.000 0.919 374 E CB 0.193 29.667 29.700 -0.376 0.000 0.955 374 E HN 0.222 nan 8.360 nan 0.000 0.455 375 M N 2.572 122.113 119.600 -0.099 0.000 2.649 375 M HA 0.352 4.832 4.480 -0.000 0.000 0.294 375 M C -0.290 176.060 176.300 0.084 0.000 1.206 375 M CA -0.614 54.643 55.300 -0.072 0.000 0.928 375 M CB 1.609 33.996 32.600 -0.354 0.000 1.571 375 M HN 0.507 nan 8.290 nan 0.000 0.501 376 Q N 0.740 120.572 119.800 0.054 0.000 2.331 376 Q HA 0.423 4.763 4.340 -0.000 0.000 0.272 376 Q C -1.154 174.878 176.000 0.052 0.000 1.062 376 Q CA -0.723 55.125 55.803 0.075 0.000 0.806 376 Q CB 2.846 31.610 28.738 0.044 0.000 1.312 376 Q HN 0.479 nan 8.270 nan 0.000 0.431 377 V N 1.453 121.407 119.914 0.067 0.000 2.726 377 V HA 0.016 4.136 4.120 -0.000 0.000 0.304 377 V C 1.449 177.525 176.094 -0.031 0.000 1.115 377 V CA 2.391 64.707 62.300 0.026 0.000 1.264 377 V CB 0.083 31.920 31.823 0.023 0.000 0.867 377 V HN 1.151 nan 8.190 nan 0.000 0.498 378 G N 3.368 112.107 108.800 -0.101 0.000 2.234 378 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.235 378 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.235 378 G C 0.063 174.820 174.900 -0.240 0.000 0.997 378 G CA 0.165 45.167 45.100 -0.164 0.000 0.623 378 G HN 0.676 nan 8.290 nan 0.000 0.514 379 E N -0.453 119.652 120.200 -0.158 0.000 2.313 379 E HA 0.450 4.800 4.350 -0.000 0.000 0.272 379 E C -0.253 176.244 176.600 -0.172 0.000 1.038 379 E CA -0.792 55.552 56.400 -0.095 0.000 0.863 379 E CB 0.685 30.377 29.700 -0.014 0.000 1.060 379 E HN 0.359 nan 8.360 nan 0.000 0.402 380 W N 2.089 123.394 121.300 0.009 0.000 2.303 380 W HA 0.425 5.085 4.660 0.000 0.000 0.334 380 W C -0.196 176.292 176.519 -0.051 0.000 1.197 380 W CA -0.337 57.007 57.345 -0.002 0.000 1.262 380 W CB 0.568 30.038 29.460 0.018 0.000 1.153 380 W HN 0.191 nan 8.180 nan 0.000 0.596 381 L N 2.653 124.008 121.223 0.219 0.000 2.408 381 L HA 0.536 4.876 4.340 -0.000 0.000 0.268 381 L C -0.792 176.083 176.870 0.010 0.000 0.986 381 L CA -0.877 53.977 54.840 0.024 0.000 0.820 381 L CB 1.439 43.486 42.059 -0.019 0.000 1.303 381 L HN 0.258 nan 8.230 nan 0.000 0.411 382 L N 2.904 124.020 121.223 -0.177 0.000 2.334 382 L HA 0.567 4.907 4.340 -0.000 0.000 0.273 382 L C -1.387 175.236 176.870 -0.412 0.000 1.013 382 L CA -0.549 54.202 54.840 -0.148 0.000 0.816 382 L CB 1.987 43.996 42.059 -0.083 0.000 1.278 382 L HN 0.380 nan 8.230 nan 0.000 0.431 383 F N 0.297 120.285 119.950 0.064 0.000 2.539 383 F HA 0.376 4.903 4.527 -0.000 0.000 0.328 383 F C 0.158 176.004 175.800 0.077 0.000 1.148 383 F CA -0.625 57.432 58.000 0.096 0.000 0.940 383 F CB 1.721 40.834 39.000 0.188 0.000 1.194 383 F HN 0.404 nan 8.300 nan 0.000 0.438 384 E N 1.583 121.893 120.200 0.184 0.000 2.250 384 E HA 0.304 4.654 4.350 -0.000 0.000 0.265 384 E C -0.992 175.701 176.600 0.156 0.000 1.033 384 E CA -0.794 55.694 56.400 0.147 0.000 0.888 384 E CB 0.696 30.447 29.700 0.086 0.000 1.151 384 E HN 0.468 nan 8.360 nan 0.000 0.412 385 D N 1.306 121.788 120.400 0.137 0.000 2.760 385 D HA -0.158 4.482 4.640 -0.000 0.000 0.244 385 D C -0.484 175.885 176.300 0.115 0.000 1.123 385 D CA 0.717 54.784 54.000 0.112 0.000 0.719 385 D CB -0.437 40.415 40.800 0.088 0.000 1.045 385 D HN 0.370 nan 8.370 nan 0.000 0.426 386 M N -0.513 119.183 119.600 0.159 0.000 3.002 386 M HA 0.274 4.754 4.480 -0.000 0.000 0.398 386 M C 1.533 177.857 176.300 0.039 0.000 1.366 386 M CA 0.018 55.394 55.300 0.127 0.000 0.824 386 M CB 0.944 33.686 32.600 0.237 0.000 1.414 386 M HN 0.165 nan 8.290 nan 0.000 0.501 387 G N 0.092 108.863 108.800 -0.049 0.000 2.939 387 G HA2 0.393 4.353 3.960 -0.000 0.000 0.216 387 G HA3 0.393 4.353 3.960 -0.000 0.000 0.216 387 G C 0.431 175.067 174.900 -0.440 0.000 1.125 387 G CA 0.111 44.966 45.100 -0.409 0.000 0.766 387 G HN 0.478 nan 8.290 nan 0.000 0.541 388 A N 0.119 122.791 122.820 -0.247 0.000 2.260 388 A HA 0.618 4.938 4.320 -0.000 0.000 0.312 388 A C -0.232 177.221 177.584 -0.218 0.000 1.321 388 A CA -0.716 51.130 52.037 -0.319 0.000 0.928 388 A CB -0.449 18.441 19.000 -0.184 0.000 1.158 388 A HN 0.708 nan 8.150 nan 0.000 0.542 389 Y N 1.392 121.633 120.300 -0.098 0.000 3.125 389 Y HA -0.311 4.239 4.550 -0.000 0.000 0.200 389 Y C 1.502 177.349 175.900 -0.088 0.000 1.373 389 Y CA 0.964 59.014 58.100 -0.083 0.000 1.180 389 Y CB -2.046 36.393 38.460 -0.034 0.000 1.381 389 Y HN 0.936 nan 8.280 nan 0.000 0.501 390 T N -4.792 109.727 114.554 -0.059 0.000 3.010 390 T HA 0.403 4.753 4.350 -0.000 0.000 0.253 390 T C 0.574 175.247 174.700 -0.044 0.000 0.939 390 T CA 0.412 62.481 62.100 -0.052 0.000 0.910 390 T CB -0.024 68.794 68.868 -0.084 0.000 1.226 390 T HN 0.446 nan 8.240 nan 0.000 0.508 403 P HA 0.237 nan 4.420 nan 0.000 0.271 403 P C -0.132 177.276 177.300 0.180 0.000 1.216 403 P CA 0.314 63.510 63.100 0.159 0.000 0.771 403 P CB 0.501 32.249 31.700 0.081 0.000 0.864 404 T N 3.590 118.206 114.554 0.103 0.000 2.928 404 T HA 0.183 4.533 4.350 -0.000 0.000 0.305 404 T C 0.682 175.309 174.700 -0.122 0.000 1.035 404 T CA 0.282 62.348 62.100 -0.056 0.000 1.145 404 T CB 0.009 68.777 68.868 -0.166 0.000 0.963 404 T HN 0.168 nan 8.240 nan 0.000 0.545 405 I N 2.593 123.025 120.570 -0.230 0.000 2.437 405 I HA 0.408 4.578 4.170 -0.000 0.000 0.298 405 I C -0.711 174.955 176.117 -0.752 0.000 0.984 405 I CA -0.818 60.313 61.300 -0.283 0.000 1.214 405 I CB 1.123 39.016 38.000 -0.179 0.000 1.365 405 I HN 0.602 nan 8.210 nan 0.000 0.469 406 Y N 4.471 124.550 120.300 -0.369 0.000 2.409 406 Y HA 0.499 5.049 4.550 -0.000 0.000 0.343 406 Y C -0.976 174.609 175.900 -0.525 0.000 0.973 406 Y CA -0.770 57.104 58.100 -0.378 0.000 1.064 406 Y CB 1.651 40.010 38.460 -0.168 0.000 1.207 406 Y HN 0.324 nan 8.280 nan 0.000 0.452 407 Y N 2.248 122.614 120.300 0.111 0.000 2.335 407 Y HA 0.538 5.088 4.550 0.000 0.000 0.338 407 Y C -0.223 175.678 175.900 0.001 0.000 0.977 407 Y CA -1.442 56.662 58.100 0.007 0.000 1.114 407 Y CB 1.410 39.868 38.460 -0.003 0.000 1.182 407 Y HN 0.344 nan 8.280 nan 0.000 0.463 408 V N 3.048 123.021 119.914 0.099 0.000 2.417 408 V HA 0.896 5.016 4.120 -0.000 0.000 0.291 408 V C -0.645 175.474 176.094 0.042 0.000 1.024 408 V CA -0.691 61.639 62.300 0.049 0.000 0.861 408 V CB 0.929 32.757 31.823 0.009 0.000 0.985 408 V HN 0.721 nan 8.190 nan 0.000 0.436 409 V N 0.000 119.934 119.914 0.033 0.000 2.409 409 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 409 V CA 0.000 62.312 62.300 0.019 0.000 1.235 409 V CB 0.000 31.832 31.823 0.015 0.000 1.184 409 V HN 0.000 nan 8.190 nan 0.000 0.556