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 3mlq_1_A DATA FIRST_RESID 17 DATA SEQUENCE PLTEIQVESY KKALQADVPP EKRENVGIQA AFKETFPIEE GDKGKGGLVL DATA SEQUENCE DFLEYRIGDP PFSQDECREK DLTYQAPLYA RLQLIHKDTG LIKEDEVFLG DATA SEQUENCE HLPLMTEDGS FIINGADRVI VSQXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXGGRTV GELMADQFRV GLARLARGVR ERMVMGSPDT DATA SEQUENCE LTPAKLVNSR PLEAALREFF SRSQLSQF 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 17 P HA 0.000 nan 4.420 nan 0.000 0.216 17 P C 0.000 177.307 177.300 0.011 0.000 1.155 17 P CA 0.000 63.105 63.100 0.008 0.000 0.800 17 P CB 0.000 31.703 31.700 0.005 0.000 0.726 18 L N -0.485 120.744 121.223 0.010 0.000 2.638 18 L HA 0.157 4.497 4.340 -0.000 0.000 0.195 18 L C 1.979 178.857 176.870 0.013 0.000 1.065 18 L CA 2.122 56.971 54.840 0.014 0.000 0.859 18 L CB -1.110 40.958 42.059 0.014 0.000 1.269 18 L HN 0.698 nan 8.230 nan 0.000 0.484 19 T N -2.233 112.323 114.554 0.004 0.000 2.649 19 T HA -0.300 4.050 4.350 -0.000 0.000 0.268 19 T C 1.650 176.351 174.700 0.001 0.000 1.036 19 T CA 2.116 64.212 62.100 -0.006 0.000 1.157 19 T CB -0.641 68.217 68.868 -0.017 0.000 0.861 19 T HN 0.382 nan 8.240 nan 0.000 0.445 20 E N 0.756 120.960 120.200 0.006 0.000 2.072 20 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 20 E C 2.250 178.864 176.600 0.024 0.000 0.985 20 E CA 1.161 57.568 56.400 0.013 0.000 0.801 20 E CB -0.340 29.366 29.700 0.011 0.000 0.750 20 E HN 0.582 nan 8.360 nan 0.000 0.452 21 I N 0.600 121.185 120.570 0.025 0.000 2.142 21 I HA -0.333 3.837 4.170 -0.000 0.000 0.240 21 I C 2.661 178.807 176.117 0.048 0.000 1.078 21 I CA 1.341 62.661 61.300 0.034 0.000 1.343 21 I CB -0.203 37.816 38.000 0.031 0.000 1.046 21 I HN 0.147 nan 8.210 nan 0.000 0.405 22 Q N 0.482 120.310 119.800 0.047 0.000 2.084 22 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 22 Q C 2.259 178.308 176.000 0.082 0.000 0.978 22 Q CA 1.756 57.600 55.803 0.067 0.000 0.844 22 Q CB 0.023 28.789 28.738 0.047 0.000 0.898 22 Q HN 0.310 nan 8.270 nan 0.000 0.426 23 V N 0.728 120.669 119.914 0.045 0.000 2.220 23 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 23 V C 2.086 178.241 176.094 0.102 0.000 1.049 23 V CA 2.343 64.671 62.300 0.047 0.000 1.003 23 V CB -0.569 31.262 31.823 0.014 0.000 0.634 23 V HN 0.456 nan 8.190 nan 0.000 0.444 24 E N -0.248 119.998 120.200 0.077 0.000 2.070 24 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 24 E C 2.414 179.071 176.600 0.096 0.000 1.004 24 E CA 1.735 58.181 56.400 0.077 0.000 0.805 24 E CB -0.321 29.411 29.700 0.053 0.000 0.744 24 E HN 0.547 nan 8.360 nan 0.000 0.451 25 S N -0.337 115.423 115.700 0.100 0.000 2.377 25 S HA -0.299 4.171 4.470 -0.000 0.000 0.224 25 S C 1.941 176.624 174.600 0.138 0.000 1.042 25 S CA 1.824 60.087 58.200 0.105 0.000 1.086 25 S CB -0.620 62.647 63.200 0.112 0.000 0.995 25 S HN 0.475 nan 8.310 nan 0.000 0.428 26 Y N 2.006 122.351 120.300 0.075 0.000 2.165 26 Y HA -0.152 4.398 4.550 -0.000 0.000 0.286 26 Y C 2.432 178.380 175.900 0.080 0.000 1.155 26 Y CA 2.451 60.614 58.100 0.105 0.000 1.164 26 Y CB -0.464 38.093 38.460 0.162 0.000 0.978 26 Y HN 0.314 nan 8.280 nan 0.000 0.513 27 K N 0.573 121.108 120.400 0.225 0.000 2.211 27 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 27 K C 1.583 178.217 176.600 0.057 0.000 1.047 27 K CA 1.678 58.048 56.287 0.139 0.000 0.935 27 K CB -0.085 32.492 32.500 0.128 0.000 0.728 27 K HN 0.175 nan 8.250 nan 0.000 0.452 28 K N -0.855 119.568 120.400 0.039 0.000 2.361 28 K HA 0.230 4.550 4.320 -0.000 0.000 0.196 28 K C 1.653 178.239 176.600 -0.023 0.000 1.039 28 K CA 0.721 57.018 56.287 0.016 0.000 1.001 28 K CB 0.213 32.727 32.500 0.023 0.000 0.795 28 K HN 0.185 nan 8.250 nan 0.000 0.495 29 A N 0.145 122.916 122.820 -0.082 0.000 2.014 29 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 29 A C 1.655 179.113 177.584 -0.210 0.000 1.163 29 A CA 1.220 53.155 52.037 -0.170 0.000 0.652 29 A CB -0.160 18.678 19.000 -0.269 0.000 0.808 29 A HN 0.126 nan 8.150 nan 0.000 0.449 30 L N -1.469 119.645 121.223 -0.181 0.000 2.298 30 L HA 0.100 4.440 4.340 -0.000 0.000 0.209 30 L C 0.891 177.818 176.870 0.094 0.000 1.084 30 L CA 0.850 55.624 54.840 -0.110 0.000 0.816 30 L CB -0.513 41.481 42.059 -0.108 0.000 0.967 30 L HN 0.482 nan 8.230 nan 0.000 0.460 31 Q N -0.647 119.195 119.800 0.069 0.000 2.411 31 Q HA -0.310 4.030 4.340 -0.000 0.000 0.305 31 Q C 1.383 177.441 176.000 0.097 0.000 1.273 31 Q CA 0.328 56.183 55.803 0.086 0.000 0.895 31 Q CB -1.468 27.327 28.738 0.096 0.000 1.198 31 Q HN 0.554 nan 8.270 nan 0.000 0.470 32 A N -0.101 122.779 122.820 0.100 0.000 2.015 32 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 32 A C 0.996 178.620 177.584 0.068 0.000 1.163 32 A CA 1.694 53.799 52.037 0.112 0.000 0.646 32 A CB 0.225 19.285 19.000 0.101 0.000 0.806 32 A HN 0.434 nan 8.150 nan 0.000 0.448 33 D N -1.139 119.289 120.400 0.047 0.000 2.559 33 D HA 0.327 4.967 4.640 -0.000 0.000 0.234 33 D C -0.712 175.593 176.300 0.007 0.000 1.226 33 D CA -0.006 54.010 54.000 0.026 0.000 0.830 33 D CB 0.868 41.687 40.800 0.032 0.000 1.028 33 D HN 0.071 nan 8.370 nan 0.000 0.492 34 V N 2.117 122.028 119.914 -0.004 0.000 2.394 34 V HA 0.324 4.444 4.120 -0.000 0.000 0.282 34 V C -2.078 173.983 176.094 -0.055 0.000 1.031 34 V CA -2.022 60.265 62.300 -0.020 0.000 0.881 34 V CB 1.673 33.489 31.823 -0.011 0.000 0.982 34 V HN -0.015 nan 8.190 nan 0.000 0.451 35 P HA 0.114 nan 4.420 nan 0.000 0.264 35 P C -2.020 175.223 177.300 -0.095 0.000 1.193 35 P CA -0.953 62.105 63.100 -0.070 0.000 0.763 35 P CB 0.131 31.801 31.700 -0.051 0.000 0.810 36 P HA -0.273 nan 4.420 nan 0.000 0.222 36 P C 1.201 178.436 177.300 -0.108 0.000 1.155 36 P CA 1.744 64.739 63.100 -0.176 0.000 0.890 36 P CB -0.143 31.440 31.700 -0.195 0.000 0.790 37 E N -0.568 119.585 120.200 -0.078 0.000 2.474 37 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 37 E C 1.372 177.955 176.600 -0.029 0.000 1.041 37 E CA 0.509 56.882 56.400 -0.046 0.000 0.874 37 E CB -0.357 29.317 29.700 -0.043 0.000 0.914 37 E HN 0.230 nan 8.360 nan 0.000 0.498 38 K N 1.237 121.617 120.400 -0.033 0.000 2.500 38 K HA 0.128 4.448 4.320 -0.000 0.000 0.206 38 K C -0.035 176.557 176.600 -0.013 0.000 1.034 38 K CA -0.268 56.007 56.287 -0.019 0.000 1.179 38 K CB 0.215 32.703 32.500 -0.020 0.000 0.884 38 K HN -0.107 nan 8.250 nan 0.000 0.493 39 R N 1.241 121.732 120.500 -0.014 0.000 2.294 39 R HA 0.146 4.486 4.340 -0.000 0.000 0.319 39 R C -0.686 175.630 176.300 0.027 0.000 0.984 39 R CA -0.336 55.764 56.100 0.001 0.000 0.861 39 R CB 1.185 31.471 30.300 -0.022 0.000 1.104 39 R HN 0.196 nan 8.270 nan 0.000 0.451 40 E N 1.597 121.817 120.200 0.033 0.000 2.349 40 E HA 0.064 4.414 4.350 -0.000 0.000 0.262 40 E C -0.454 176.175 176.600 0.049 0.000 1.088 40 E CA -0.576 55.845 56.400 0.035 0.000 0.899 40 E CB 0.719 30.435 29.700 0.026 0.000 1.044 40 E HN 0.408 nan 8.360 nan 0.000 0.420 41 N N 2.279 121.005 118.700 0.043 0.000 2.744 41 N HA 0.072 4.812 4.740 -0.000 0.000 0.290 41 N C -0.962 174.565 175.510 0.028 0.000 1.206 41 N CA 0.168 53.244 53.050 0.044 0.000 1.119 41 N CB -0.221 38.289 38.487 0.037 0.000 1.449 41 N HN 0.241 nan 8.380 nan 0.000 0.514 42 V N -2.622 117.310 119.914 0.029 0.000 3.114 42 V HA 0.894 5.014 4.120 -0.000 0.000 0.308 42 V C 1.030 177.109 176.094 -0.025 0.000 1.168 42 V CA -0.376 61.924 62.300 0.001 0.000 1.015 42 V CB 1.309 33.133 31.823 0.002 0.000 1.050 42 V HN 0.510 nan 8.190 nan 0.000 0.433 43 G N 1.389 110.149 108.800 -0.067 0.000 2.684 43 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.332 43 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.332 43 G C 0.790 175.579 174.900 -0.185 0.000 1.306 43 G CA 1.149 46.163 45.100 -0.144 0.000 1.002 43 G HN 1.279 nan 8.290 nan 0.000 0.545 44 I N 0.361 120.725 120.570 -0.343 0.000 2.163 44 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 44 I C 2.892 178.939 176.117 -0.117 0.000 1.085 44 I CA 2.456 63.444 61.300 -0.519 0.000 1.347 44 I CB -0.548 36.910 38.000 -0.903 0.000 1.044 44 I HN 0.586 nan 8.210 nan 0.000 0.408 45 Q N 1.470 121.320 119.800 0.084 0.000 2.014 45 Q HA -0.228 4.112 4.340 -0.000 0.000 0.207 45 Q C 2.180 178.243 176.000 0.104 0.000 0.993 45 Q CA 2.695 58.660 55.803 0.271 0.000 0.850 45 Q CB -0.582 28.321 28.738 0.275 0.000 0.916 45 Q HN 0.485 nan 8.270 nan 0.000 0.417 46 A N 0.700 123.547 122.820 0.046 0.000 1.859 46 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 46 A C 2.374 179.952 177.584 -0.010 0.000 1.209 46 A CA 3.099 55.145 52.037 0.014 0.000 0.639 46 A CB -1.715 17.283 19.000 -0.003 0.000 0.835 46 A HN 0.672 nan 8.150 nan 0.000 0.450 47 A N -1.274 121.523 122.820 -0.038 0.000 1.906 47 A HA -0.233 4.087 4.320 -0.000 0.000 0.222 47 A C 2.006 179.539 177.584 -0.086 0.000 1.282 47 A CA 2.329 54.330 52.037 -0.061 0.000 0.675 47 A CB -1.036 17.973 19.000 0.015 0.000 0.838 47 A HN 0.539 nan 8.150 nan 0.000 0.469 48 F N -0.472 119.425 119.950 -0.089 0.000 2.060 48 F HA -0.081 4.446 4.527 -0.000 0.000 0.295 48 F C 2.352 177.953 175.800 -0.331 0.000 1.120 48 F CA 1.996 59.817 58.000 -0.299 0.000 1.205 48 F CB -0.538 37.896 39.000 -0.943 0.000 0.986 48 F HN 0.194 nan 8.300 nan 0.000 0.470 49 K N 0.097 120.397 120.400 -0.166 0.000 2.152 49 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 49 K C 1.917 178.563 176.600 0.077 0.000 1.048 49 K CA 1.542 57.822 56.287 -0.013 0.000 0.933 49 K CB 0.039 32.578 32.500 0.065 0.000 0.721 49 K HN 0.191 nan 8.250 nan 0.000 0.447 50 E N -0.578 119.647 120.200 0.041 0.000 2.051 50 E HA -0.131 4.219 4.350 -0.000 0.000 0.189 50 E C 1.986 178.597 176.600 0.019 0.000 0.979 50 E CA 1.476 57.892 56.400 0.027 0.000 0.803 50 E CB -0.767 28.931 29.700 -0.004 0.000 0.761 50 E HN 0.277 nan 8.360 nan 0.000 0.451 51 T N -0.711 113.843 114.554 0.001 0.000 3.113 51 T HA -0.038 4.312 4.350 -0.000 0.000 0.263 51 T C -0.145 174.456 174.700 -0.165 0.000 1.143 51 T CA 0.167 62.206 62.100 -0.101 0.000 1.090 51 T CB -0.259 68.493 68.868 -0.192 0.000 0.922 51 T HN -0.064 nan 8.240 nan 0.000 0.521 52 F N 3.122 123.088 119.950 0.027 0.000 2.430 52 F HA 0.549 5.076 4.527 -0.000 0.000 0.362 52 F C -2.476 173.376 175.800 0.087 0.000 1.103 52 F CA -1.941 56.107 58.000 0.080 0.000 1.045 52 F CB 2.308 41.409 39.000 0.169 0.000 1.276 52 F HN 0.055 nan 8.300 nan 0.000 0.444 53 P HA 0.556 nan 4.420 nan 0.000 0.314 53 P C -1.163 176.185 177.300 0.080 0.000 1.401 53 P CA -0.645 62.601 63.100 0.243 0.000 1.175 53 P CB 3.004 34.807 31.700 0.173 0.000 1.676 54 I N 1.088 121.701 120.570 0.072 0.000 2.328 54 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 54 I C 0.571 176.698 176.117 0.016 0.000 1.012 54 I CA -0.306 60.982 61.300 -0.020 0.000 1.195 54 I CB 1.221 39.173 38.000 -0.081 0.000 1.350 54 I HN 0.250 nan 8.210 nan 0.000 0.464 55 E N 5.856 126.057 120.200 0.003 0.000 2.183 55 E HA 0.327 4.677 4.350 -0.000 0.000 0.271 55 E C -0.962 175.636 176.600 -0.003 0.000 0.919 55 E CA -0.644 55.759 56.400 0.006 0.000 0.781 55 E CB 1.489 31.196 29.700 0.012 0.000 1.140 55 E HN 0.364 nan 8.360 nan 0.000 0.402 56 E N 2.843 123.042 120.200 -0.002 0.000 2.186 56 E HA 0.222 4.572 4.350 -0.000 0.000 0.255 56 E C 0.409 177.011 176.600 0.003 0.000 0.881 56 E CA -0.310 56.089 56.400 -0.002 0.000 0.752 56 E CB 1.591 31.289 29.700 -0.002 0.000 1.176 56 E HN 0.874 nan 8.360 nan 0.000 0.421 57 G N 2.552 111.355 108.800 0.004 0.000 2.422 57 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.218 57 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.218 57 G C 1.239 176.145 174.900 0.010 0.000 1.146 57 G CA 1.270 46.375 45.100 0.008 0.000 0.769 57 G HN 0.609 nan 8.290 nan 0.000 0.547 58 D N 1.013 121.417 120.400 0.007 0.000 2.144 58 D HA 0.009 4.649 4.640 -0.000 0.000 0.199 58 D C 1.497 177.802 176.300 0.008 0.000 0.984 58 D CA 1.058 55.061 54.000 0.005 0.000 0.834 58 D CB -0.404 40.398 40.800 0.003 0.000 0.955 58 D HN 0.402 nan 8.370 nan 0.000 0.465 59 K N -0.132 120.275 120.400 0.012 0.000 2.436 59 K HA 0.348 4.668 4.320 -0.000 0.000 0.275 59 K C 1.760 178.368 176.600 0.014 0.000 0.999 59 K CA 0.122 56.418 56.287 0.014 0.000 0.980 59 K CB 1.321 33.833 32.500 0.020 0.000 0.919 59 K HN 0.211 nan 8.250 nan 0.000 0.484 60 G N 2.144 110.951 108.800 0.013 0.000 2.446 60 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 60 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 60 G C 0.545 175.454 174.900 0.015 0.000 1.168 60 G CA 0.842 45.950 45.100 0.012 0.000 0.771 60 G HN 0.600 nan 8.290 nan 0.000 0.551 61 K N 0.387 120.798 120.400 0.018 0.000 2.253 61 K HA 0.637 4.957 4.320 -0.000 0.000 0.277 61 K C 1.035 177.653 176.600 0.030 0.000 1.053 61 K CA 0.542 56.842 56.287 0.022 0.000 0.892 61 K CB 0.210 32.723 32.500 0.022 0.000 1.102 61 K HN 1.550 nan 8.250 nan 0.000 0.469 62 G N 1.375 110.193 108.800 0.031 0.000 3.127 62 G HA2 0.202 4.162 3.960 -0.000 0.000 0.280 62 G HA3 0.202 4.162 3.960 -0.000 0.000 0.280 62 G C 1.539 176.456 174.900 0.030 0.000 1.491 62 G CA 1.109 46.233 45.100 0.039 0.000 1.029 62 G HN 2.552 nan 8.290 nan 0.000 0.582 63 G N -0.480 108.342 108.800 0.037 0.000 2.598 63 G HA2 0.181 4.141 3.960 -0.000 0.000 0.269 63 G HA3 0.181 4.141 3.960 -0.000 0.000 0.269 63 G C -0.192 174.710 174.900 0.002 0.000 1.289 63 G CA 0.644 45.758 45.100 0.024 0.000 0.926 63 G HN 1.712 nan 8.290 nan 0.000 0.567 64 L N -0.895 120.313 121.223 -0.026 0.000 2.333 64 L HA 0.760 5.100 4.340 -0.000 0.000 0.263 64 L C 0.349 177.199 176.870 -0.035 0.000 1.014 64 L CA -0.997 53.798 54.840 -0.074 0.000 0.820 64 L CB 1.502 43.479 42.059 -0.136 0.000 1.352 64 L HN 0.616 nan 8.230 nan 0.000 0.421 65 V N 2.877 122.770 119.914 -0.035 0.000 2.409 65 V HA 0.450 4.570 4.120 -0.000 0.000 0.291 65 V C -0.456 175.652 176.094 0.022 0.000 1.020 65 V CA -0.582 61.723 62.300 0.009 0.000 0.848 65 V CB 2.199 34.034 31.823 0.019 0.000 0.990 65 V HN 0.513 nan 8.190 nan 0.000 0.430 66 L N 4.637 125.909 121.223 0.082 0.000 2.294 66 L HA 0.680 5.020 4.340 -0.000 0.000 0.283 66 L C -0.621 176.394 176.870 0.240 0.000 1.015 66 L CA 0.296 55.220 54.840 0.140 0.000 0.831 66 L CB 1.249 43.423 42.059 0.193 0.000 1.217 66 L HN 0.691 nan 8.230 nan 0.000 0.420 67 D N 2.967 123.453 120.400 0.143 0.000 2.299 67 D HA 0.322 4.962 4.640 -0.000 0.000 0.243 67 D C -1.300 175.010 176.300 0.015 0.000 0.982 67 D CA -0.205 53.886 54.000 0.151 0.000 0.924 67 D CB 1.447 42.301 40.800 0.090 0.000 1.238 67 D HN 0.304 nan 8.370 nan 0.000 0.484 68 F N 2.538 122.391 119.950 -0.162 0.000 2.404 68 F HA 0.381 4.908 4.527 -0.000 0.000 0.339 68 F C -0.217 175.477 175.800 -0.177 0.000 1.105 68 F CA -0.343 57.453 58.000 -0.340 0.000 1.087 68 F CB 0.693 39.470 39.000 -0.372 0.000 1.143 68 F HN 0.345 nan 8.300 nan 0.000 0.491 69 L N 2.844 123.465 121.223 -1.004 0.000 2.590 69 L HA 0.332 4.672 4.340 -0.000 0.000 0.181 69 L C -0.235 175.942 176.870 -1.156 0.000 1.134 69 L CA 0.119 54.496 54.840 -0.772 0.000 0.850 69 L CB 0.039 41.826 42.059 -0.453 0.000 1.172 69 L HN 0.745 nan 8.230 nan 0.000 0.498 70 E N -0.917 118.500 120.200 -1.305 0.000 2.445 70 E HA 0.365 4.715 4.350 -0.000 0.000 0.279 70 E C -1.656 174.583 176.600 -0.601 0.000 1.018 70 E CA -0.885 54.967 56.400 -0.913 0.000 0.816 70 E CB 1.666 31.088 29.700 -0.463 0.000 1.356 70 E HN 0.064 nan 8.360 nan 0.000 0.462 71 Y N -0.659 119.522 120.300 -0.199 0.000 2.485 71 Y HA 0.732 5.282 4.550 -0.000 0.000 0.345 71 Y C -0.999 174.886 175.900 -0.026 0.000 0.998 71 Y CA -1.334 56.704 58.100 -0.103 0.000 1.059 71 Y CB 1.554 39.984 38.460 -0.051 0.000 1.234 71 Y HN 0.342 nan 8.280 nan 0.000 0.461 72 R N 4.706 125.335 120.500 0.215 0.000 2.387 72 R HA 0.504 4.844 4.340 -0.000 0.000 0.314 72 R C -1.023 175.451 176.300 0.290 0.000 0.958 72 R CA -0.809 55.391 56.100 0.166 0.000 0.846 72 R CB 1.760 32.128 30.300 0.113 0.000 1.147 72 R HN 0.861 nan 8.270 nan 0.000 0.447 73 I N 2.221 122.940 120.570 0.247 0.000 2.315 73 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 73 I C 1.262 177.475 176.117 0.160 0.000 1.006 73 I CA -0.456 60.969 61.300 0.209 0.000 1.265 73 I CB 1.494 39.606 38.000 0.187 0.000 1.387 73 I HN 0.588 nan 8.210 nan 0.000 0.475 74 G N 5.177 114.089 108.800 0.185 0.000 2.699 74 G HA2 0.090 4.049 3.960 -0.000 0.000 0.246 74 G HA3 0.090 4.049 3.960 -0.000 0.000 0.246 74 G C -0.441 174.518 174.900 0.097 0.000 1.219 74 G CA -0.268 44.924 45.100 0.154 0.000 0.866 74 G HN 0.554 nan 8.290 nan 0.000 0.572 75 D N 0.050 120.491 120.400 0.067 0.000 2.217 75 D HA 0.418 5.058 4.640 -0.000 0.000 0.248 75 D C -1.920 174.394 176.300 0.023 0.000 1.008 75 D CA -1.019 53.005 54.000 0.040 0.000 0.914 75 D CB 1.402 42.222 40.800 0.033 0.000 1.182 75 D HN 0.126 nan 8.370 nan 0.000 0.451 76 P HA 0.121 nan 4.420 nan 0.000 0.267 76 P C -1.874 175.421 177.300 -0.008 0.000 1.209 76 P CA -0.902 62.195 63.100 -0.006 0.000 0.763 76 P CB 0.511 32.206 31.700 -0.007 0.000 0.816 77 P HA 0.035 nan 4.420 nan 0.000 0.222 77 P C -0.188 176.773 177.300 -0.563 0.000 1.153 77 P CA 0.890 63.784 63.100 -0.342 0.000 0.798 77 P CB 0.277 31.701 31.700 -0.459 0.000 0.796 78 F N 0.221 120.239 119.950 0.114 0.000 2.551 78 F HA 0.308 4.834 4.527 -0.000 0.000 0.316 78 F C 1.070 176.993 175.800 0.206 0.000 1.089 78 F CA -1.016 57.060 58.000 0.126 0.000 0.915 78 F CB 1.598 40.661 39.000 0.105 0.000 1.186 78 F HN -0.247 nan 8.300 nan 0.000 0.456 79 S N 1.173 117.060 115.700 0.312 0.000 2.645 79 S HA 0.181 4.651 4.470 -0.000 0.000 0.266 79 S C 0.742 175.358 174.600 0.027 0.000 1.258 79 S CA -0.654 57.659 58.200 0.189 0.000 0.990 79 S CB 1.150 64.411 63.200 0.102 0.000 0.967 79 S HN 0.794 nan 8.310 nan 0.000 0.556 80 Q N 0.396 120.041 119.800 -0.258 0.000 2.096 80 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 80 Q C 1.258 177.158 176.000 -0.167 0.000 0.982 80 Q CA 1.916 57.473 55.803 -0.410 0.000 0.850 80 Q CB -0.341 28.110 28.738 -0.479 0.000 0.901 80 Q HN 0.706 nan 8.270 nan 0.000 0.422 81 D N 0.840 121.183 120.400 -0.094 0.000 2.078 81 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 81 D C 1.656 177.941 176.300 -0.026 0.000 0.990 81 D CA 1.197 55.168 54.000 -0.049 0.000 0.827 81 D CB -0.215 40.571 40.800 -0.023 0.000 0.975 81 D HN 0.256 nan 8.370 nan 0.000 0.451 82 E N -0.298 119.912 120.200 0.016 0.000 2.097 82 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 82 E C 2.211 178.788 176.600 -0.037 0.000 1.000 82 E CA 1.103 57.522 56.400 0.032 0.000 0.804 82 E CB -0.097 29.702 29.700 0.165 0.000 0.740 82 E HN 0.246 nan 8.360 nan 0.000 0.454 83 C N 0.113 119.403 119.300 -0.016 0.000 2.440 83 C HA -0.046 4.414 4.460 -0.000 0.000 0.278 83 C C 2.376 177.328 174.990 -0.063 0.000 1.295 83 C CA 0.445 59.437 59.018 -0.044 0.000 1.738 83 C CB -0.765 26.992 27.740 0.028 0.000 1.987 83 C HN 0.354 nan 8.230 nan 0.000 0.492 84 R N 0.338 120.800 120.500 -0.062 0.000 2.240 84 R HA -0.006 4.334 4.340 -0.000 0.000 0.203 84 R C 1.805 178.075 176.300 -0.050 0.000 1.011 84 R CA 0.755 56.822 56.100 -0.055 0.000 1.007 84 R CB -0.063 30.203 30.300 -0.057 0.000 0.911 84 R HN 0.684 nan 8.270 nan 0.000 0.468 85 E N 0.093 120.261 120.200 -0.054 0.000 2.132 85 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 85 E C 1.421 177.983 176.600 -0.063 0.000 0.951 85 E CA 0.394 56.766 56.400 -0.048 0.000 0.843 85 E CB 0.176 29.855 29.700 -0.036 0.000 0.807 85 E HN -0.139 nan 8.360 nan 0.000 0.467 86 K N 1.512 121.855 120.400 -0.094 0.000 2.487 86 K HA -0.024 4.296 4.320 -0.000 0.000 0.192 86 K C -1.045 175.469 176.600 -0.142 0.000 1.027 86 K CA 0.269 56.477 56.287 -0.132 0.000 1.054 86 K CB -0.484 31.888 32.500 -0.212 0.000 0.824 86 K HN 0.017 nan 8.250 nan 0.000 0.510 87 D N 0.261 120.596 120.400 -0.107 0.000 2.812 87 D HA -0.205 4.434 4.640 -0.000 0.000 0.237 87 D C -1.018 175.216 176.300 -0.110 0.000 1.162 87 D CA 0.815 54.764 54.000 -0.086 0.000 0.740 87 D CB -0.797 39.965 40.800 -0.064 0.000 1.000 87 D HN 0.207 nan 8.370 nan 0.000 0.416 88 L N -0.497 120.650 121.223 -0.126 0.000 2.283 88 L HA 0.597 4.937 4.340 -0.000 0.000 0.259 88 L C 0.712 177.565 176.870 -0.028 0.000 1.027 88 L CA -1.007 53.753 54.840 -0.134 0.000 0.828 88 L CB 1.962 43.824 42.059 -0.329 0.000 1.380 88 L HN -0.094 nan 8.230 nan 0.000 0.425 89 T N -0.303 114.258 114.554 0.011 0.000 2.889 89 T HA 0.187 4.537 4.350 -0.000 0.000 0.291 89 T C -0.823 173.979 174.700 0.170 0.000 0.995 89 T CA 0.067 62.208 62.100 0.068 0.000 1.092 89 T CB 0.472 69.351 68.868 0.018 0.000 0.954 89 T HN 0.288 nan 8.240 nan 0.000 0.506 90 Y N 5.130 125.460 120.300 0.050 0.000 2.802 90 Y HA 0.332 4.882 4.550 -0.000 0.000 0.330 90 Y C 0.180 176.134 175.900 0.090 0.000 1.193 90 Y CA -1.005 57.147 58.100 0.087 0.000 1.427 90 Y CB -0.357 38.148 38.460 0.075 0.000 1.357 90 Y HN 0.564 nan 8.280 nan 0.000 0.501 91 Q N 3.206 122.957 119.800 -0.081 0.000 2.345 91 Q HA 0.878 5.218 4.340 -0.000 0.000 0.275 91 Q C -1.820 174.170 176.000 -0.016 0.000 1.063 91 Q CA -1.256 54.500 55.803 -0.079 0.000 0.819 91 Q CB 1.984 30.720 28.738 -0.003 0.000 1.356 91 Q HN 0.525 nan 8.270 nan 0.000 0.418 92 A N 3.010 125.835 122.820 0.008 0.000 2.312 92 A HA 0.795 5.115 4.320 -0.000 0.000 0.328 92 A C -2.454 175.239 177.584 0.181 0.000 1.158 92 A CA -1.769 50.320 52.037 0.087 0.000 0.821 92 A CB 0.640 19.667 19.000 0.045 0.000 1.170 92 A HN 0.655 nan 8.150 nan 0.000 0.490 93 P HA 0.381 nan 4.420 nan 0.000 0.278 93 P C -1.075 176.264 177.300 0.066 0.000 1.238 93 P CA -0.300 62.912 63.100 0.186 0.000 0.794 93 P CB 1.140 33.062 31.700 0.372 0.000 0.955 94 L N 4.073 125.171 121.223 -0.208 0.000 2.313 94 L HA 0.499 4.839 4.340 -0.000 0.000 0.283 94 L C -1.346 175.330 176.870 -0.324 0.000 1.013 94 L CA -0.740 54.019 54.840 -0.136 0.000 0.816 94 L CB 0.576 42.569 42.059 -0.110 0.000 1.236 94 L HN 0.238 nan 8.230 nan 0.000 0.419 95 Y N 3.225 123.542 120.300 0.028 0.000 2.485 95 Y HA 0.815 5.365 4.550 -0.000 0.000 0.345 95 Y C 0.031 175.948 175.900 0.030 0.000 0.998 95 Y CA -0.605 57.515 58.100 0.035 0.000 1.059 95 Y CB 2.332 40.834 38.460 0.070 0.000 1.234 95 Y HN 0.710 nan 8.280 nan 0.000 0.461 96 A N 2.843 125.749 122.820 0.144 0.000 2.356 96 A HA 0.622 4.942 4.320 -0.000 0.000 0.310 96 A C -0.926 176.613 177.584 -0.074 0.000 1.075 96 A CA -0.956 51.061 52.037 -0.034 0.000 0.746 96 A CB 1.042 19.973 19.000 -0.114 0.000 1.221 96 A HN 0.826 nan 8.150 nan 0.000 0.443 97 R N 3.192 123.566 120.500 -0.209 0.000 2.308 97 R HA 0.440 4.780 4.340 -0.000 0.000 0.325 97 R C -0.971 175.174 176.300 -0.257 0.000 1.161 97 R CA 0.009 55.982 56.100 -0.211 0.000 1.022 97 R CB -0.190 29.956 30.300 -0.257 0.000 1.091 97 R HN 0.728 nan 8.270 nan 0.000 0.497 98 L N 2.653 123.785 121.223 -0.151 0.000 2.358 98 L HA 0.492 4.832 4.340 -0.000 0.000 0.268 98 L C -0.269 176.554 176.870 -0.078 0.000 1.032 98 L CA -0.841 53.919 54.840 -0.134 0.000 0.805 98 L CB 1.796 43.815 42.059 -0.067 0.000 1.253 98 L HN 0.553 nan 8.230 nan 0.000 0.452 99 Q N 1.849 121.617 119.800 -0.052 0.000 2.280 99 Q HA 0.392 4.732 4.340 -0.000 0.000 0.259 99 Q C -2.111 173.882 176.000 -0.012 0.000 0.964 99 Q CA -0.480 55.303 55.803 -0.034 0.000 0.844 99 Q CB 2.337 31.043 28.738 -0.054 0.000 1.334 99 Q HN 0.594 nan 8.270 nan 0.000 0.423 100 L N 6.349 127.562 121.223 -0.017 0.000 2.276 100 L HA 0.529 4.869 4.340 -0.000 0.000 0.286 100 L C -0.875 175.934 176.870 -0.101 0.000 1.024 100 L CA -0.714 54.088 54.840 -0.064 0.000 0.826 100 L CB 0.998 43.007 42.059 -0.083 0.000 1.211 100 L HN 0.734 nan 8.230 nan 0.000 0.422 101 I N 3.958 124.465 120.570 -0.105 0.000 2.297 101 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 101 I C -0.421 175.612 176.117 -0.141 0.000 1.033 101 I CA -0.645 60.615 61.300 -0.066 0.000 1.253 101 I CB 0.825 38.818 38.000 -0.012 0.000 1.396 101 I HN 0.523 nan 8.210 nan 0.000 0.476 102 H N 6.104 125.186 119.070 0.019 0.000 2.864 102 H HA 0.130 4.686 4.556 -0.000 0.000 0.281 102 H C 0.872 176.209 175.328 0.015 0.000 1.093 102 H CA -0.361 55.697 56.048 0.017 0.000 1.453 102 H CB 0.709 30.479 29.762 0.014 0.000 1.462 102 H HN 0.489 nan 8.280 nan 0.000 0.480 103 K N 1.984 122.442 120.400 0.096 0.000 2.305 103 K HA -0.089 4.231 4.320 -0.000 0.000 0.199 103 K C 0.992 177.631 176.600 0.065 0.000 1.047 103 K CA 0.851 57.177 56.287 0.064 0.000 0.976 103 K CB 0.348 32.870 32.500 0.038 0.000 0.765 103 K HN 0.423 nan 8.250 nan 0.000 0.474 104 D N 1.478 121.928 120.400 0.083 0.000 2.182 104 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 104 D C 1.065 177.394 176.300 0.048 0.000 0.986 104 D CA 1.481 55.519 54.000 0.064 0.000 0.847 104 D CB 0.216 41.061 40.800 0.075 0.000 0.942 104 D HN 0.192 nan 8.370 nan 0.000 0.467 105 T N -2.746 111.847 114.554 0.064 0.000 2.989 105 T HA 0.377 4.727 4.350 -0.000 0.000 0.250 105 T C 1.299 176.022 174.700 0.039 0.000 0.981 105 T CA 0.440 62.559 62.100 0.031 0.000 0.980 105 T CB 0.993 69.854 68.868 -0.011 0.000 1.133 105 T HN 0.227 nan 8.240 nan 0.000 0.489 106 G N 1.343 110.184 108.800 0.068 0.000 2.213 106 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.226 106 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.226 106 G C 0.030 174.974 174.900 0.073 0.000 0.992 106 G CA 0.012 45.146 45.100 0.057 0.000 0.632 106 G HN 0.491 nan 8.290 nan 0.000 0.511 107 L N 2.460 123.741 121.223 0.097 0.000 2.525 107 L HA 0.495 4.835 4.340 -0.000 0.000 0.278 107 L C 0.439 177.412 176.870 0.171 0.000 1.218 107 L CA 0.231 55.136 54.840 0.108 0.000 0.878 107 L CB 0.217 42.307 42.059 0.052 0.000 1.127 107 L HN 0.219 nan 8.230 nan 0.000 0.492 108 I N 3.987 124.620 120.570 0.106 0.000 2.603 108 I HA 0.442 4.612 4.170 -0.000 0.000 0.300 108 I C -0.465 175.696 176.117 0.074 0.000 1.017 108 I CA -0.947 60.400 61.300 0.078 0.000 1.098 108 I CB 1.568 39.589 38.000 0.034 0.000 1.279 108 I HN 0.527 nan 8.210 nan 0.000 0.437 109 K N 3.827 124.261 120.400 0.057 0.000 2.640 109 K HA 0.375 4.695 4.320 -0.000 0.000 0.245 109 K C -0.766 175.844 176.600 0.016 0.000 0.962 109 K CA -0.249 56.067 56.287 0.048 0.000 0.896 109 K CB 1.278 33.827 32.500 0.082 0.000 1.147 109 K HN 0.585 nan 8.250 nan 0.000 0.445 110 E N 1.820 122.020 120.200 0.001 0.000 2.314 110 E HA 0.327 4.676 4.350 -0.000 0.000 0.262 110 E C -1.044 175.549 176.600 -0.011 0.000 1.093 110 E CA -0.504 55.884 56.400 -0.020 0.000 0.908 110 E CB 1.020 30.698 29.700 -0.035 0.000 1.091 110 E HN 0.510 nan 8.360 nan 0.000 0.425 111 D N 0.809 121.197 120.400 -0.020 0.000 2.746 111 D HA 0.041 4.681 4.640 -0.000 0.000 0.211 111 D C -1.520 174.779 176.300 -0.001 0.000 1.242 111 D CA -0.432 53.568 54.000 0.001 0.000 0.790 111 D CB 1.150 41.966 40.800 0.026 0.000 1.744 111 D HN 0.212 nan 8.370 nan 0.000 0.520 112 E N 1.643 121.851 120.200 0.013 0.000 2.152 112 E HA 0.338 4.688 4.350 -0.000 0.000 0.285 112 E C -0.300 176.412 176.600 0.188 0.000 1.043 112 E CA -0.441 55.992 56.400 0.056 0.000 0.839 112 E CB 1.808 31.495 29.700 -0.022 0.000 1.069 112 E HN 0.138 nan 8.360 nan 0.000 0.399 113 V N 4.494 124.538 119.914 0.217 0.000 2.435 113 V HA 0.240 4.360 4.120 -0.000 0.000 0.290 113 V C -0.089 176.154 176.094 0.247 0.000 1.030 113 V CA -0.929 61.510 62.300 0.231 0.000 0.881 113 V CB 1.057 32.960 31.823 0.134 0.000 0.983 113 V HN 0.514 nan 8.190 nan 0.000 0.445 114 F N 5.236 125.205 119.950 0.032 0.000 2.472 114 F HA 0.400 4.926 4.527 -0.000 0.000 0.364 114 F C 0.682 176.357 175.800 -0.208 0.000 1.090 114 F CA -0.208 57.579 58.000 -0.355 0.000 1.188 114 F CB 0.588 39.387 39.000 -0.336 0.000 1.105 114 F HN 0.393 nan 8.300 nan 0.000 0.536 115 L N 6.168 126.835 121.223 -0.926 0.000 2.857 115 L HA 0.446 4.786 4.340 -0.000 0.000 0.249 115 L C 0.791 177.193 176.870 -0.780 0.000 1.172 115 L CA 0.192 54.691 54.840 -0.570 0.000 0.980 115 L CB -0.605 41.359 42.059 -0.158 0.000 1.299 115 L HN 0.974 nan 8.230 nan 0.000 0.535 116 G N -0.200 107.550 108.800 -1.750 0.000 2.483 116 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.521 116 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.521 116 G C -0.976 173.488 174.900 -0.726 0.000 1.278 116 G CA -0.928 43.555 45.100 -1.028 0.000 0.965 116 G HN 0.166 nan 8.290 nan 0.000 0.504 117 H N -0.232 118.815 119.070 -0.038 0.000 2.519 117 H HA 0.517 5.073 4.556 -0.000 0.000 0.316 117 H C 0.139 175.466 175.328 -0.001 0.000 1.065 117 H CA -0.321 55.743 56.048 0.027 0.000 1.264 117 H CB 1.307 31.126 29.762 0.096 0.000 1.413 117 H HN 0.399 nan 8.280 nan 0.000 0.465 118 L N 5.862 127.144 121.223 0.098 0.000 2.265 118 L HA 0.253 4.593 4.340 -0.000 0.000 0.288 118 L C -2.125 174.747 176.870 0.004 0.000 1.058 118 L CA -1.954 52.923 54.840 0.063 0.000 0.809 118 L CB 1.175 43.277 42.059 0.071 0.000 1.179 118 L HN 0.301 nan 8.230 nan 0.000 0.429 119 P HA 0.072 nan 4.420 nan 0.000 0.268 119 P C -0.641 176.735 177.300 0.127 0.000 1.204 119 P CA 0.157 63.149 63.100 -0.179 0.000 0.768 119 P CB 0.504 31.749 31.700 -0.759 0.000 0.842 120 L N 3.112 124.365 121.223 0.051 0.000 2.357 120 L HA 0.473 4.813 4.340 -0.000 0.000 0.273 120 L C 0.730 177.707 176.870 0.178 0.000 1.080 120 L CA -0.728 54.159 54.840 0.078 0.000 0.803 120 L CB 0.937 42.774 42.059 -0.370 0.000 1.174 120 L HN 0.336 nan 8.230 nan 0.000 0.443 121 M N 2.802 122.418 119.600 0.028 0.000 2.113 121 M HA 0.240 4.720 4.480 -0.000 0.000 0.352 121 M C 0.368 176.634 176.300 -0.057 0.000 1.170 121 M CA -0.433 54.657 55.300 -0.350 0.000 1.053 121 M CB 1.290 33.526 32.600 -0.607 0.000 1.601 121 M HN 0.777 nan 8.290 nan 0.000 0.459 122 T N 0.930 115.434 114.554 -0.083 0.000 2.698 122 T HA 0.156 4.506 4.350 -0.000 0.000 0.295 122 T C 0.751 175.404 174.700 -0.078 0.000 1.007 122 T CA -0.121 61.949 62.100 -0.050 0.000 0.980 122 T CB 0.552 69.333 68.868 -0.144 0.000 1.036 122 T HN 0.820 nan 8.240 nan 0.000 0.526 123 E N 0.372 120.538 120.200 -0.057 0.000 2.401 123 E HA -0.092 4.258 4.350 -0.000 0.000 0.199 123 E C 0.422 176.991 176.600 -0.052 0.000 1.023 123 E CA 1.213 57.590 56.400 -0.039 0.000 0.859 123 E CB -0.072 29.610 29.700 -0.029 0.000 0.780 123 E HN 0.808 nan 8.360 nan 0.000 0.523 124 D N -2.306 118.047 120.400 -0.077 0.000 2.501 124 D HA 0.211 4.851 4.640 -0.000 0.000 0.224 124 D C 1.015 177.260 176.300 -0.092 0.000 1.202 124 D CA 0.349 54.308 54.000 -0.069 0.000 0.829 124 D CB 0.733 41.499 40.800 -0.056 0.000 1.023 124 D HN 0.096 nan 8.370 nan 0.000 0.499 125 G N 0.657 109.370 108.800 -0.146 0.000 2.317 125 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.227 125 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.227 125 G C 0.586 175.278 174.900 -0.347 0.000 1.042 125 G CA 0.073 45.052 45.100 -0.201 0.000 0.623 125 G HN 0.755 nan 8.290 nan 0.000 0.509 126 S N 0.879 116.433 115.700 -0.244 0.000 2.572 126 S HA 0.657 5.127 4.470 -0.000 0.000 0.279 126 S C -0.033 174.353 174.600 -0.358 0.000 1.341 126 S CA -0.243 57.838 58.200 -0.198 0.000 1.043 126 S CB 0.969 64.121 63.200 -0.080 0.000 0.887 126 S HN 0.472 nan 8.310 nan 0.000 0.516 127 F N 0.266 120.212 119.950 -0.007 0.000 2.432 127 F HA 0.552 5.079 4.527 -0.000 0.000 0.329 127 F C 0.420 176.230 175.800 0.016 0.000 1.076 127 F CA -1.223 56.782 58.000 0.008 0.000 1.018 127 F CB 1.007 39.992 39.000 -0.025 0.000 1.201 127 F HN 0.419 nan 8.300 nan 0.000 0.489 128 I N 4.166 124.878 120.570 0.237 0.000 2.328 128 I HA 0.343 4.513 4.170 -0.000 0.000 0.287 128 I C -0.784 175.412 176.117 0.132 0.000 1.012 128 I CA -0.206 61.175 61.300 0.135 0.000 1.195 128 I CB 0.754 38.797 38.000 0.071 0.000 1.350 128 I HN 0.373 nan 8.210 nan 0.000 0.464 129 I N 6.018 126.636 120.570 0.080 0.000 2.382 129 I HA 0.231 4.401 4.170 -0.000 0.000 0.285 129 I C 0.219 176.347 176.117 0.019 0.000 1.007 129 I CA -0.507 60.817 61.300 0.040 0.000 1.142 129 I CB 1.057 39.071 38.000 0.022 0.000 1.289 129 I HN 0.702 nan 8.210 nan 0.000 0.453 130 N N 5.103 123.807 118.700 0.005 0.000 2.725 130 N HA -0.233 4.507 4.740 -0.000 0.000 0.251 130 N C 1.042 176.541 175.510 -0.018 0.000 1.031 130 N CA 0.576 53.618 53.050 -0.014 0.000 0.720 130 N CB -0.460 38.020 38.487 -0.012 0.000 0.930 130 N HN 1.186 nan 8.380 nan 0.000 0.543 131 G N -1.511 107.278 108.800 -0.019 0.000 2.284 131 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.247 131 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.247 131 G C 0.176 175.069 174.900 -0.012 0.000 1.012 131 G CA 0.562 45.646 45.100 -0.025 0.000 0.618 131 G HN 0.931 nan 8.290 nan 0.000 0.521 132 A N 0.251 123.072 122.820 0.002 0.000 2.310 132 A HA 0.582 4.902 4.320 -0.000 0.000 0.299 132 A C -0.204 177.394 177.584 0.023 0.000 1.147 132 A CA -0.106 51.935 52.037 0.008 0.000 0.818 132 A CB 0.601 19.607 19.000 0.010 0.000 1.096 132 A HN 0.216 nan 8.150 nan 0.000 0.495 133 D N 1.643 122.053 120.400 0.016 0.000 2.411 133 D HA 0.322 4.962 4.640 -0.000 0.000 0.225 133 D C -0.258 176.068 176.300 0.043 0.000 1.156 133 D CA 0.293 54.307 54.000 0.022 0.000 0.874 133 D CB 0.348 41.147 40.800 -0.002 0.000 1.034 133 D HN 0.428 nan 8.370 nan 0.000 0.502 134 R N 1.239 121.793 120.500 0.091 0.000 2.740 134 R HA 0.629 4.969 4.340 -0.000 0.000 0.282 134 R C -0.806 175.608 176.300 0.191 0.000 0.969 134 R CA -0.836 55.331 56.100 0.112 0.000 0.918 134 R CB 2.379 32.740 30.300 0.101 0.000 1.175 134 R HN 0.076 nan 8.270 nan 0.000 0.464 135 V N 3.841 123.839 119.914 0.139 0.000 2.735 135 V HA 0.460 4.580 4.120 -0.000 0.000 0.310 135 V C -0.380 175.788 176.094 0.123 0.000 1.061 135 V CA -0.724 61.664 62.300 0.147 0.000 0.913 135 V CB 2.196 34.055 31.823 0.060 0.000 1.005 135 V HN 0.628 nan 8.190 nan 0.000 0.428 136 I N 4.286 124.959 120.570 0.171 0.000 2.347 136 I HA 0.287 4.457 4.170 -0.000 0.000 0.283 136 I C -0.191 175.961 176.117 0.058 0.000 1.058 136 I CA -0.561 60.768 61.300 0.048 0.000 1.202 136 I CB 1.411 39.413 38.000 0.004 0.000 1.386 136 I HN 0.304 nan 8.210 nan 0.000 0.475 137 V N 4.372 124.299 119.914 0.021 0.000 2.655 137 V HA 0.022 4.142 4.120 -0.000 0.000 0.300 137 V C 0.743 176.859 176.094 0.036 0.000 1.044 137 V CA 0.064 62.380 62.300 0.027 0.000 1.095 137 V CB 1.307 33.137 31.823 0.012 0.000 0.952 137 V HN 0.728 nan 8.190 nan 0.000 0.485 138 S N 4.340 120.069 115.700 0.049 0.000 2.448 138 S HA 0.381 4.851 4.470 -0.000 0.000 0.320 138 S C -0.187 174.436 174.600 0.038 0.000 1.071 138 S CA -0.775 57.459 58.200 0.056 0.000 1.113 138 S CB 0.329 63.572 63.200 0.071 0.000 0.972 138 S HN 0.753 nan 8.310 nan 0.000 0.465 333 G N -1.289 107.529 108.800 0.029 0.000 2.201 333 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.212 333 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.212 333 G C 0.249 175.165 174.900 0.025 0.000 0.994 333 G CA 0.537 45.651 45.100 0.024 0.000 0.644 333 G HN 0.794 nan 8.290 nan 0.000 0.508 334 R N 1.659 122.180 120.500 0.034 0.000 2.539 334 R HA 0.428 4.768 4.340 -0.000 0.000 0.295 334 R C 0.537 176.872 176.300 0.058 0.000 1.138 334 R CA 0.270 56.392 56.100 0.037 0.000 0.936 334 R CB 0.964 31.281 30.300 0.030 0.000 1.182 334 R HN 0.494 nan 8.270 nan 0.000 0.459 335 T N -1.942 112.650 114.554 0.063 0.000 2.795 335 T HA 0.035 4.385 4.350 -0.000 0.000 0.314 335 T C 1.743 176.525 174.700 0.136 0.000 1.069 335 T CA -0.610 61.544 62.100 0.090 0.000 1.071 335 T CB 0.786 69.704 68.868 0.084 0.000 0.988 335 T HN 0.163 nan 8.240 nan 0.000 0.543 336 V N 2.368 122.397 119.914 0.191 0.000 2.380 336 V HA -0.111 4.009 4.120 -0.000 0.000 0.251 336 V C 2.858 179.172 176.094 0.367 0.000 1.063 336 V CA 2.388 64.878 62.300 0.317 0.000 1.055 336 V CB -1.646 30.388 31.823 0.352 0.000 0.657 336 V HN 1.132 nan 8.190 nan 0.000 0.455 337 G N 0.425 109.394 108.800 0.283 0.000 2.402 337 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 337 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 337 G C 1.402 176.310 174.900 0.013 0.000 1.162 337 G CA 0.908 46.112 45.100 0.174 0.000 0.777 337 G HN 0.683 nan 8.290 nan 0.000 0.539 338 E N 0.042 120.254 120.200 0.019 0.000 2.170 338 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 338 E C 2.362 178.922 176.600 -0.068 0.000 0.981 338 E CA 0.111 56.490 56.400 -0.035 0.000 0.830 338 E CB -0.270 29.421 29.700 -0.014 0.000 0.775 338 E HN 0.251 nan 8.360 nan 0.000 0.470 339 L N 1.433 122.644 121.223 -0.019 0.000 2.013 339 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 339 L C 2.540 179.157 176.870 -0.420 0.000 1.073 339 L CA 1.729 56.535 54.840 -0.057 0.000 0.753 339 L CB -0.692 41.475 42.059 0.180 0.000 0.890 339 L HN 0.295 nan 8.230 nan 0.000 0.432 340 M N -1.077 118.184 119.600 -0.567 0.000 2.077 340 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 340 M C 2.300 178.316 176.300 -0.473 0.000 1.070 340 M CA 2.187 56.926 55.300 -0.934 0.000 1.125 340 M CB -0.636 31.699 32.600 -0.442 0.000 1.339 340 M HN 0.236 nan 8.290 nan 0.000 0.409 341 A N 0.392 123.032 122.820 -0.301 0.000 1.948 341 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 341 A C 1.653 179.159 177.584 -0.130 0.000 1.177 341 A CA 2.445 54.355 52.037 -0.212 0.000 0.636 341 A CB -1.228 17.658 19.000 -0.189 0.000 0.815 341 A HN 0.636 nan 8.150 nan 0.000 0.449 342 D N -1.463 118.843 120.400 -0.157 0.000 2.117 342 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 342 D C 2.132 178.349 176.300 -0.138 0.000 0.987 342 D CA 1.667 55.593 54.000 -0.124 0.000 0.829 342 D CB -0.122 40.613 40.800 -0.109 0.000 0.961 342 D HN 0.536 nan 8.370 nan 0.000 0.460 343 Q N -0.662 119.012 119.800 -0.210 0.000 2.245 343 Q HA -0.033 4.307 4.340 -0.000 0.000 0.201 343 Q C 1.634 177.539 176.000 -0.159 0.000 0.955 343 Q CA 0.814 56.497 55.803 -0.201 0.000 0.870 343 Q CB -0.400 28.152 28.738 -0.310 0.000 0.945 343 Q HN 0.369 nan 8.270 nan 0.000 0.461 344 F N 0.615 120.385 119.950 -0.301 0.000 2.095 344 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 344 F C 1.981 177.616 175.800 -0.275 0.000 1.104 344 F CA 1.719 59.549 58.000 -0.284 0.000 1.232 344 F CB 0.011 38.818 39.000 -0.323 0.000 0.987 344 F HN 0.026 nan 8.300 nan 0.000 0.475 345 R N -0.320 120.111 120.500 -0.116 0.000 2.103 345 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 345 R C 2.084 178.245 176.300 -0.232 0.000 1.142 345 R CA 1.777 57.768 56.100 -0.181 0.000 0.960 345 R CB -0.984 29.251 30.300 -0.109 0.000 0.858 345 R HN 0.255 nan 8.270 nan 0.000 0.439 346 V N 0.233 120.030 119.914 -0.196 0.000 2.261 346 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 346 V C 2.442 178.408 176.094 -0.213 0.000 1.047 346 V CA 2.180 64.376 62.300 -0.172 0.000 1.015 346 V CB -1.090 30.655 31.823 -0.130 0.000 0.642 346 V HN 0.584 nan 8.190 nan 0.000 0.446 347 G N -0.186 108.454 108.800 -0.266 0.000 2.553 347 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 347 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 347 G C 1.564 176.263 174.900 -0.335 0.000 1.195 347 G CA 1.417 46.341 45.100 -0.293 0.000 0.779 347 G HN 0.375 nan 8.290 nan 0.000 0.577 348 L N 1.453 122.380 121.223 -0.494 0.000 2.013 348 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 348 L C 3.328 180.017 176.870 -0.301 0.000 1.073 348 L CA 2.158 56.732 54.840 -0.443 0.000 0.753 348 L CB -0.880 40.829 42.059 -0.582 0.000 0.890 348 L HN 0.312 nan 8.230 nan 0.000 0.432 349 A N -1.116 121.542 122.820 -0.269 0.000 1.958 349 A HA -0.306 4.014 4.320 -0.000 0.000 0.221 349 A C 2.403 179.883 177.584 -0.175 0.000 1.178 349 A CA 2.224 54.136 52.037 -0.208 0.000 0.642 349 A CB -0.501 18.398 19.000 -0.168 0.000 0.816 349 A HN 0.389 nan 8.150 nan 0.000 0.453 350 R N -1.233 119.169 120.500 -0.164 0.000 2.062 350 R HA 0.032 4.372 4.340 -0.000 0.000 0.226 350 R C 2.088 178.318 176.300 -0.117 0.000 1.125 350 R CA 1.168 57.193 56.100 -0.125 0.000 0.966 350 R CB -0.734 29.499 30.300 -0.111 0.000 0.861 350 R HN 0.529 nan 8.270 nan 0.000 0.433 351 L N 0.533 121.675 121.223 -0.135 0.000 2.046 351 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 351 L C 1.861 178.670 176.870 -0.102 0.000 1.077 351 L CA 2.210 56.993 54.840 -0.095 0.000 0.747 351 L CB -1.055 40.952 42.059 -0.086 0.000 0.896 351 L HN 0.185 nan 8.230 nan 0.000 0.432 352 A N -0.632 122.076 122.820 -0.187 0.000 2.194 352 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 352 A C 2.509 179.996 177.584 -0.161 0.000 1.162 352 A CA 1.941 53.822 52.037 -0.260 0.000 0.674 352 A CB -0.713 18.072 19.000 -0.359 0.000 0.789 352 A HN 0.615 nan 8.150 nan 0.000 0.470 353 R N -1.464 118.967 120.500 -0.115 0.000 2.146 353 R HA 0.091 4.431 4.340 -0.000 0.000 0.206 353 R C 2.227 178.495 176.300 -0.052 0.000 1.049 353 R CA 0.946 56.997 56.100 -0.082 0.000 1.029 353 R CB -0.435 29.818 30.300 -0.079 0.000 0.949 353 R HN 0.378 nan 8.270 nan 0.000 0.471 354 G N 0.460 109.234 108.800 -0.043 0.000 2.422 354 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 354 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 354 G C 1.293 176.188 174.900 -0.009 0.000 1.146 354 G CA 0.931 46.019 45.100 -0.020 0.000 0.769 354 G HN 0.256 nan 8.290 nan 0.000 0.547 355 V N 0.423 120.331 119.914 -0.010 0.000 2.270 355 V HA -0.058 4.062 4.120 -0.000 0.000 0.245 355 V C 2.697 178.788 176.094 -0.006 0.000 1.043 355 V CA 2.456 64.760 62.300 0.007 0.000 1.014 355 V CB -0.419 31.419 31.823 0.025 0.000 0.645 355 V HN 0.391 nan 8.190 nan 0.000 0.447 356 R N -0.396 120.087 120.500 -0.028 0.000 2.117 356 R HA -0.257 4.083 4.340 -0.000 0.000 0.243 356 R C 2.379 178.669 176.300 -0.017 0.000 1.143 356 R CA 2.353 58.436 56.100 -0.027 0.000 0.968 356 R CB -0.316 29.957 30.300 -0.045 0.000 0.863 356 R HN 0.827 nan 8.270 nan 0.000 0.444 357 E N 0.047 120.237 120.200 -0.016 0.000 2.047 357 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 357 E C 1.996 178.595 176.600 -0.001 0.000 0.987 357 E CA 1.025 57.419 56.400 -0.010 0.000 0.799 357 E CB 0.077 29.770 29.700 -0.012 0.000 0.752 357 E HN 0.254 nan 8.360 nan 0.000 0.449 358 R N -0.105 120.397 120.500 0.004 0.000 2.083 358 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 358 R C 2.575 178.884 176.300 0.014 0.000 1.137 358 R CA 2.057 58.164 56.100 0.012 0.000 0.951 358 R CB -0.292 30.019 30.300 0.018 0.000 0.851 358 R HN 0.308 nan 8.270 nan 0.000 0.434 359 M N -0.036 119.571 119.600 0.011 0.000 2.108 359 M HA -0.225 4.255 4.480 -0.000 0.000 0.257 359 M C 2.210 178.517 176.300 0.012 0.000 1.071 359 M CA 1.598 56.905 55.300 0.012 0.000 1.093 359 M CB -0.341 32.262 32.600 0.004 0.000 1.345 359 M HN 0.027 nan 8.290 nan 0.000 0.403 360 V N 0.447 120.365 119.914 0.007 0.000 2.427 360 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 360 V C 1.801 177.901 176.094 0.009 0.000 1.051 360 V CA 1.890 64.193 62.300 0.006 0.000 1.048 360 V CB -0.592 31.232 31.823 0.001 0.000 0.666 360 V HN 0.719 nan 8.190 nan 0.000 0.456 361 M N -0.983 118.623 119.600 0.010 0.000 2.692 361 M HA 0.625 5.105 4.480 -0.000 0.000 0.372 361 M C 0.226 176.535 176.300 0.015 0.000 1.192 361 M CA -0.010 55.297 55.300 0.011 0.000 0.928 361 M CB 0.614 33.219 32.600 0.008 0.000 1.366 361 M HN 0.017 nan 8.290 nan 0.000 0.517 362 G N -0.127 108.685 108.800 0.020 0.000 2.630 362 G HA2 0.566 4.526 3.960 -0.000 0.000 0.296 362 G HA3 0.566 4.526 3.960 -0.000 0.000 0.296 362 G C -1.549 173.369 174.900 0.030 0.000 1.285 362 G CA -0.743 44.373 45.100 0.025 0.000 0.958 362 G HN 0.131 nan 8.290 nan 0.000 0.479 363 S N 0.541 116.261 115.700 0.034 0.000 2.439 363 S HA 0.378 4.848 4.470 -0.000 0.000 0.282 363 S C -0.983 173.653 174.600 0.061 0.000 1.170 363 S CA -1.378 56.846 58.200 0.039 0.000 1.054 363 S CB 1.217 64.435 63.200 0.030 0.000 0.956 363 S HN 0.259 nan 8.310 nan 0.000 0.490 364 P HA -0.170 nan 4.420 nan 0.000 0.218 364 P C 0.698 178.122 177.300 0.206 0.000 1.152 364 P CA 1.313 64.496 63.100 0.137 0.000 0.857 364 P CB 0.084 31.875 31.700 0.151 0.000 0.787 365 D N -1.388 119.073 120.400 0.101 0.000 2.144 365 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 365 D C 1.708 178.037 176.300 0.049 0.000 0.984 365 D CA 1.889 55.904 54.000 0.024 0.000 0.834 365 D CB -1.221 39.567 40.800 -0.020 0.000 0.955 365 D HN 0.307 nan 8.370 nan 0.000 0.465 366 T N -1.446 113.142 114.554 0.057 0.000 3.129 366 T HA 0.163 4.513 4.350 -0.000 0.000 0.251 366 T C 1.120 175.863 174.700 0.071 0.000 1.117 366 T CA -0.169 61.962 62.100 0.052 0.000 1.034 366 T CB 0.039 68.929 68.868 0.036 0.000 0.968 366 T HN -0.003 nan 8.240 nan 0.000 0.526 367 L N 2.688 123.971 121.223 0.101 0.000 2.395 367 L HA 0.556 4.896 4.340 -0.000 0.000 0.269 367 L C 0.485 177.415 176.870 0.101 0.000 1.133 367 L CA -0.373 54.521 54.840 0.089 0.000 0.812 367 L CB 1.155 43.258 42.059 0.074 0.000 1.125 367 L HN 0.382 nan 8.230 nan 0.000 0.452 368 T N -1.433 113.163 114.554 0.069 0.000 2.885 368 T HA 0.314 4.664 4.350 -0.000 0.000 0.322 368 T C -2.438 172.294 174.700 0.053 0.000 1.387 368 T CA -1.438 60.701 62.100 0.065 0.000 1.041 368 T CB 1.847 70.753 68.868 0.064 0.000 1.287 368 T HN 0.174 nan 8.240 nan 0.000 0.491 369 P HA -0.143 nan 4.420 nan 0.000 0.216 369 P C 1.727 179.070 177.300 0.072 0.000 1.157 369 P CA 2.184 65.319 63.100 0.058 0.000 0.880 369 P CB -0.270 31.456 31.700 0.044 0.000 0.791 370 A N -0.598 122.263 122.820 0.068 0.000 1.972 370 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 370 A C 2.107 179.733 177.584 0.070 0.000 1.169 370 A CA 1.755 53.838 52.037 0.077 0.000 0.635 370 A CB -0.957 18.087 19.000 0.074 0.000 0.810 370 A HN 0.179 nan 8.150 nan 0.000 0.446 371 K N -0.525 119.912 120.400 0.061 0.000 2.103 371 K HA 0.094 4.414 4.320 -0.000 0.000 0.204 371 K C 1.782 178.413 176.600 0.052 0.000 1.052 371 K CA 1.021 57.340 56.287 0.053 0.000 0.945 371 K CB -0.273 32.256 32.500 0.048 0.000 0.722 371 K HN 0.448 nan 8.250 nan 0.000 0.443 372 L N 1.039 122.296 121.223 0.057 0.000 2.093 372 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 372 L C 0.730 177.638 176.870 0.063 0.000 1.085 372 L CA 0.439 55.312 54.840 0.055 0.000 0.755 372 L CB -0.123 41.973 42.059 0.061 0.000 0.904 372 L HN -0.090 nan 8.230 nan 0.000 0.435 373 V N 1.333 121.296 119.914 0.081 0.000 2.455 373 V HA 0.094 4.214 4.120 -0.000 0.000 0.273 373 V C -0.166 175.970 176.094 0.070 0.000 1.045 373 V CA -0.294 62.061 62.300 0.092 0.000 0.976 373 V CB 0.937 32.833 31.823 0.121 0.000 0.993 373 V HN 0.269 nan 8.190 nan 0.000 0.475 374 N N 2.948 121.679 118.700 0.052 0.000 2.407 374 N HA 0.245 4.985 4.740 -0.000 0.000 0.277 374 N C 0.825 176.350 175.510 0.025 0.000 0.995 374 N CA 0.029 53.102 53.050 0.039 0.000 0.903 374 N CB 2.137 40.639 38.487 0.024 0.000 1.218 374 N HN 0.556 nan 8.380 nan 0.000 0.487 375 S N 3.382 119.099 115.700 0.029 0.000 2.470 375 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 375 S C 1.775 176.365 174.600 -0.017 0.000 1.006 375 S CA 0.208 58.405 58.200 -0.005 0.000 0.934 375 S CB -0.145 63.048 63.200 -0.012 0.000 0.778 375 S HN 0.679 nan 8.310 nan 0.000 0.517 376 R N 2.481 122.985 120.500 0.007 0.000 2.134 376 R HA -0.107 4.232 4.340 -0.000 0.000 0.248 376 R C -1.010 175.280 176.300 -0.017 0.000 1.143 376 R CA 2.300 58.404 56.100 0.007 0.000 0.957 376 R CB -1.433 28.875 30.300 0.014 0.000 0.867 376 R HN 0.404 nan 8.270 nan 0.000 0.441 377 P HA -0.124 nan 4.420 nan 0.000 0.219 377 P C 1.235 178.479 177.300 -0.093 0.000 1.150 377 P CA 0.742 63.807 63.100 -0.059 0.000 0.814 377 P CB -0.111 31.548 31.700 -0.070 0.000 0.787 378 L N 0.347 121.497 121.223 -0.123 0.000 2.056 378 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 378 L C 2.005 178.809 176.870 -0.110 0.000 1.078 378 L CA 1.961 56.686 54.840 -0.192 0.000 0.749 378 L CB -1.268 40.644 42.059 -0.245 0.000 0.901 378 L HN -0.078 nan 8.230 nan 0.000 0.433 379 E N -0.346 119.823 120.200 -0.052 0.000 2.046 379 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 379 E C 2.213 178.831 176.600 0.030 0.000 0.982 379 E CA 0.988 57.393 56.400 0.009 0.000 0.800 379 E CB -0.386 29.332 29.700 0.029 0.000 0.756 379 E HN 0.608 nan 8.360 nan 0.000 0.449 380 A N 1.873 124.700 122.820 0.012 0.000 1.903 380 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 380 A C 2.436 180.030 177.584 0.017 0.000 1.191 380 A CA 2.191 54.237 52.037 0.015 0.000 0.638 380 A CB -0.852 18.147 19.000 -0.002 0.000 0.823 380 A HN 0.315 nan 8.150 nan 0.000 0.451 381 A N -1.297 121.516 122.820 -0.012 0.000 1.933 381 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 381 A C 2.021 179.626 177.584 0.037 0.000 1.175 381 A CA 1.701 53.727 52.037 -0.018 0.000 0.628 381 A CB -0.412 18.537 19.000 -0.085 0.000 0.814 381 A HN 0.404 nan 8.150 nan 0.000 0.444 382 L N -0.596 120.674 121.223 0.078 0.000 2.049 382 L HA -0.009 4.331 4.340 -0.000 0.000 0.203 382 L C 2.504 179.535 176.870 0.269 0.000 1.074 382 L CA 1.964 56.929 54.840 0.210 0.000 0.749 382 L CB -0.982 41.234 42.059 0.262 0.000 0.907 382 L HN 0.496 nan 8.230 nan 0.000 0.439 383 R N 0.252 120.865 120.500 0.189 0.000 2.133 383 R HA -0.262 4.078 4.340 -0.000 0.000 0.245 383 R C 2.109 178.482 176.300 0.122 0.000 1.137 383 R CA 2.285 58.478 56.100 0.155 0.000 0.947 383 R CB -0.340 30.018 30.300 0.096 0.000 0.865 383 R HN 0.459 nan 8.270 nan 0.000 0.437 384 E N -0.759 119.494 120.200 0.088 0.000 2.110 384 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 384 E C 1.784 178.410 176.600 0.044 0.000 0.988 384 E CA 1.392 57.824 56.400 0.053 0.000 0.804 384 E CB -0.229 29.494 29.700 0.039 0.000 0.745 384 E HN 0.367 nan 8.360 nan 0.000 0.458 385 F N 0.376 120.261 119.950 -0.109 0.000 2.084 385 F HA -0.153 4.374 4.527 -0.000 0.000 0.296 385 F C 1.723 177.324 175.800 -0.331 0.000 1.111 385 F CA 1.325 59.168 58.000 -0.262 0.000 1.224 385 F CB -0.252 38.499 39.000 -0.416 0.000 0.991 385 F HN -0.113 nan 8.300 nan 0.000 0.471 386 F N -0.364 119.508 119.950 -0.129 0.000 2.710 386 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 386 F C 2.726 178.408 175.800 -0.197 0.000 1.137 386 F CA 0.914 58.736 58.000 -0.296 0.000 1.444 386 F CB -1.094 37.792 39.000 -0.191 0.000 1.111 386 F HN 0.047 nan 8.300 nan 0.000 0.580 387 S N 1.127 116.840 115.700 0.022 0.000 2.355 387 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 387 S C 2.050 176.627 174.600 -0.038 0.000 1.031 387 S CA 1.077 59.282 58.200 0.009 0.000 0.993 387 S CB -0.212 62.998 63.200 0.017 0.000 0.859 387 S HN 0.496 nan 8.310 nan 0.000 0.453 388 R N 1.787 122.233 120.500 -0.089 0.000 2.555 388 R HA 0.199 4.539 4.340 -0.000 0.000 0.272 388 R C 0.269 176.491 176.300 -0.129 0.000 1.089 388 R CA 0.210 56.255 56.100 -0.092 0.000 1.126 388 R CB -0.430 29.820 30.300 -0.085 0.000 1.250 388 R HN 0.401 nan 8.270 nan 0.000 0.551 389 S N 0.483 116.101 115.700 -0.137 0.000 2.585 389 S HA 0.062 4.531 4.470 -0.000 0.000 0.273 389 S C 0.005 174.582 174.600 -0.037 0.000 1.339 389 S CA -0.744 57.393 58.200 -0.105 0.000 1.028 389 S CB 1.194 64.353 63.200 -0.068 0.000 0.906 389 S HN 0.586 nan 8.310 nan 0.000 0.528 390 Q N 1.005 120.798 119.800 -0.012 0.000 2.297 390 Q HA 0.635 4.975 4.340 -0.000 0.000 0.269 390 Q C -1.331 174.680 176.000 0.018 0.000 1.051 390 Q CA -1.167 54.636 55.803 -0.000 0.000 0.869 390 Q CB 0.638 29.373 28.738 -0.005 0.000 1.346 390 Q HN 0.540 nan 8.270 nan 0.000 0.457 391 L N 1.246 122.477 121.223 0.013 0.000 2.395 391 L HA 0.345 4.685 4.340 -0.000 0.000 0.269 391 L C 0.177 177.055 176.870 0.013 0.000 1.133 391 L CA 0.145 54.994 54.840 0.015 0.000 0.812 391 L CB 1.423 43.486 42.059 0.008 0.000 1.125 391 L HN 0.648 nan 8.230 nan 0.000 0.452 392 S N 1.230 116.938 115.700 0.013 0.000 2.610 392 S HA 0.501 4.971 4.470 -0.000 0.000 0.273 392 S C -0.428 174.172 174.600 0.000 0.000 1.274 392 S CA -0.707 57.497 58.200 0.007 0.000 1.023 392 S CB 0.823 64.025 63.200 0.003 0.000 0.962 392 S HN 0.581 nan 8.310 nan 0.000 0.523 393 Q N 1.199 120.998 119.800 -0.002 0.000 2.490 393 Q HA 0.540 4.880 4.340 -0.000 0.000 0.255 393 Q C -0.529 175.468 176.000 -0.006 0.000 0.997 393 Q CA -0.693 55.108 55.803 -0.004 0.000 0.709 393 Q CB 0.058 28.794 28.738 -0.003 0.000 1.255 393 Q HN 0.512 nan 8.270 nan 0.000 0.486 394 F N 0.000 119.945 119.950 -0.009 0.000 2.286 394 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 394 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 394 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 394 F HN 0.000 nan 8.300 nan 0.000 0.574