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 2fg6_1_Y DATA FIRST_RESID -3 DATA SEQUENCE RGSHMKKFTC VQDIGDLKSA LAESFEIKKD RFKYVELGRN KTLLMIFFNS DATA SEQUENCE SLRTRLSTQK AALNLGMNVI VLDINQGAWK LETERGVIMD GDKPEHLLEA DATA SEQUENCE IPVMGCYCDI IGVRSFARFE NREYDYNEVI INQFIQHSGR PVFSMEAATR DATA SEQUENCE HPLQSFADLI TIEEYKKTAR PKVVMTWAPH PRPLPQAVPN SFAEWMNATD DATA SEQUENCE YEFVITHPEG YELDPKFVGN ARVEYDQMKA FEGADFIYAK NWAAYLGDNY DATA SEQUENCE GQILSTDRNW TVGDRQMAVT NNAYFMHCLP VRRNMIVTDD VIESPQSIVI DATA SEQUENCE PEAANREISA TVVLKRLLEN LP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 R HA 0.000 nan 4.340 nan 0.000 0.208 -3 R C 0.000 176.332 176.300 0.053 0.000 0.893 -3 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 -3 R CB 0.000 30.259 30.300 -0.069 0.000 0.687 -2 G N 0.062 108.889 108.800 0.045 0.000 2.683 -2 G HA2 -0.058 3.903 3.960 0.001 0.000 0.213 -2 G HA3 -0.058 3.903 3.960 0.001 0.000 0.213 -2 G C 0.887 175.812 174.900 0.041 0.000 1.142 -2 G CA 0.748 45.862 45.100 0.024 0.000 0.793 -2 G HN 0.336 nan 8.290 nan 0.000 0.534 -1 S N -0.439 115.325 115.700 0.107 0.000 2.597 -1 S HA 0.203 4.673 4.470 0.001 0.000 0.224 -1 S C 0.363 174.897 174.600 -0.110 0.000 0.955 -1 S CA -0.362 57.852 58.200 0.024 0.000 0.933 -1 S CB -0.123 63.098 63.200 0.035 0.000 0.788 -1 S HN 0.337 nan 8.310 nan 0.000 0.488 0 H N 0.882 119.940 119.070 -0.020 0.000 2.779 0 H HA 0.419 4.976 4.556 0.000 0.000 0.230 0 H C -0.653 174.675 175.328 -0.001 0.000 1.365 0 H CA -0.397 55.645 56.048 -0.011 0.000 1.086 0 H CB 0.091 29.845 29.762 -0.014 0.000 2.038 0 H HN 0.343 nan 8.280 nan 0.000 0.558 1 M N 1.611 121.249 119.600 0.064 0.000 2.220 1 M HA 0.127 4.608 4.480 0.001 0.000 0.343 1 M C 0.182 176.523 176.300 0.068 0.000 1.470 1 M CA 0.390 55.732 55.300 0.070 0.000 1.161 1 M CB 0.305 32.931 32.600 0.044 0.000 1.737 1 M HN 0.297 nan 8.290 nan 0.000 0.464 2 K N 3.588 124.039 120.400 0.085 0.000 2.348 2 K HA 0.146 4.466 4.320 0.001 0.000 0.194 2 K C -0.198 176.464 176.600 0.103 0.000 1.052 2 K CA 0.445 56.778 56.287 0.077 0.000 1.004 2 K CB 0.558 33.096 32.500 0.063 0.000 0.873 2 K HN 0.646 nan 8.250 nan 0.000 0.523 3 K N -0.934 119.548 120.400 0.137 0.000 2.580 3 K HA 0.358 4.678 4.320 0.001 0.000 0.288 3 K C -1.669 175.110 176.600 0.299 0.000 1.041 3 K CA -0.955 55.445 56.287 0.189 0.000 0.855 3 K CB 1.104 33.681 32.500 0.129 0.000 1.543 3 K HN -0.132 nan 8.250 nan 0.000 0.388 4 F N 1.658 121.688 119.950 0.134 0.000 3.358 4 F HA 0.290 4.818 4.527 0.000 0.000 0.396 4 F C -0.416 175.483 175.800 0.164 0.000 1.225 4 F CA -0.144 57.943 58.000 0.144 0.000 1.280 4 F CB 1.568 40.667 39.000 0.165 0.000 2.012 4 F HN 0.786 nan 8.300 nan 0.000 0.685 5 T N -1.083 113.352 114.554 -0.198 0.000 2.966 5 T HA 0.340 4.690 4.350 0.001 0.000 0.254 5 T C 0.467 175.036 174.700 -0.219 0.000 0.961 5 T CA 0.677 62.677 62.100 -0.167 0.000 0.915 5 T CB -0.351 68.483 68.868 -0.057 0.000 1.186 5 T HN 0.638 nan 8.240 nan 0.000 0.505 6 C N -1.154 117.978 119.300 -0.280 0.000 3.236 6 C HA 0.829 5.290 4.460 0.001 0.000 0.312 6 C C 1.628 176.444 174.990 -0.290 0.000 1.374 6 C CA -0.416 58.494 59.018 -0.181 0.000 1.455 6 C CB 1.145 28.820 27.740 -0.108 0.000 1.834 6 C HN 0.013 nan 8.230 nan 0.000 0.460 7 V N 1.285 120.952 119.914 -0.412 0.000 2.469 7 V HA -0.202 3.918 4.120 0.001 0.000 0.251 7 V C 2.431 178.164 176.094 -0.602 0.000 1.064 7 V CA 2.693 64.417 62.300 -0.961 0.000 1.066 7 V CB -0.695 30.186 31.823 -1.570 0.000 0.667 7 V HN 0.985 nan 8.190 nan 0.000 0.461 8 Q N 0.030 119.604 119.800 -0.376 0.000 2.135 8 Q HA -0.206 4.135 4.340 0.001 0.000 0.204 8 Q C 1.951 177.849 176.000 -0.169 0.000 0.981 8 Q CA 2.170 57.820 55.803 -0.254 0.000 0.856 8 Q CB -0.536 28.094 28.738 -0.181 0.000 0.902 8 Q HN 0.665 nan 8.270 nan 0.000 0.425 9 D N -0.370 119.964 120.400 -0.110 0.000 2.221 9 D HA -0.144 4.496 4.640 0.001 0.000 0.204 9 D C 1.496 177.855 176.300 0.098 0.000 0.982 9 D CA 0.765 54.787 54.000 0.038 0.000 0.857 9 D CB -0.025 40.863 40.800 0.146 0.000 0.934 9 D HN 0.217 nan 8.370 nan 0.000 0.475 10 I N -0.135 120.463 120.570 0.046 0.000 3.059 10 I HA 0.057 4.227 4.170 0.001 0.000 0.270 10 I C 1.387 177.438 176.117 -0.110 0.000 1.238 10 I CA 0.813 62.103 61.300 -0.015 0.000 1.478 10 I CB -0.289 37.639 38.000 -0.120 0.000 1.097 10 I HN 0.117 nan 8.210 nan 0.000 0.455 11 G N 0.364 109.082 108.800 -0.137 0.000 2.525 11 G HA2 -0.359 3.601 3.960 0.001 0.000 0.248 11 G HA3 -0.359 3.601 3.960 0.001 0.000 0.248 11 G C -0.203 174.605 174.900 -0.153 0.000 1.238 11 G CA 0.038 45.064 45.100 -0.123 0.000 0.926 11 G HN 0.448 nan 8.290 nan 0.000 0.574 12 D N 0.903 121.239 120.400 -0.106 0.000 2.451 12 D HA 0.262 4.903 4.640 0.001 0.000 0.254 12 D C 1.955 178.195 176.300 -0.099 0.000 1.204 12 D CA 0.443 54.386 54.000 -0.096 0.000 0.896 12 D CB 0.143 40.909 40.800 -0.057 0.000 1.136 12 D HN 0.487 nan 8.370 nan 0.000 0.499 13 L N 3.738 124.887 121.223 -0.124 0.000 2.131 13 L HA -0.146 4.194 4.340 0.001 0.000 0.210 13 L C 2.401 179.265 176.870 -0.011 0.000 1.092 13 L CA 0.927 55.709 54.840 -0.097 0.000 0.759 13 L CB -0.401 41.583 42.059 -0.126 0.000 0.903 13 L HN 0.527 nan 8.230 nan 0.000 0.435 14 K N 0.617 121.010 120.400 -0.011 0.000 2.009 14 K HA -0.213 4.107 4.320 0.001 0.000 0.210 14 K C 2.333 178.966 176.600 0.054 0.000 1.049 14 K CA 2.113 58.418 56.287 0.029 0.000 0.929 14 K CB -0.042 32.465 32.500 0.012 0.000 0.714 14 K HN 0.352 nan 8.250 nan 0.000 0.440 15 S N 0.324 116.042 115.700 0.029 0.000 2.387 15 S HA -0.041 4.430 4.470 0.001 0.000 0.226 15 S C 2.230 176.866 174.600 0.059 0.000 1.026 15 S CA 0.764 58.988 58.200 0.040 0.000 0.972 15 S CB -0.345 62.865 63.200 0.016 0.000 0.814 15 S HN 0.426 nan 8.310 nan 0.000 0.477 16 A N 2.079 124.926 122.820 0.045 0.000 1.940 16 A HA 0.084 4.404 4.320 0.001 0.000 0.219 16 A C 2.276 179.983 177.584 0.204 0.000 1.176 16 A CA 1.372 53.464 52.037 0.090 0.000 0.631 16 A CB -0.841 18.137 19.000 -0.038 0.000 0.814 16 A HN 0.525 nan 8.150 nan 0.000 0.446 17 L N -1.079 120.257 121.223 0.189 0.000 2.072 17 L HA -0.146 4.194 4.340 0.001 0.000 0.205 17 L C 3.125 180.149 176.870 0.256 0.000 1.079 17 L CA 0.858 55.837 54.840 0.233 0.000 0.752 17 L CB -0.557 41.678 42.059 0.294 0.000 0.906 17 L HN 0.449 nan 8.230 nan 0.000 0.436 18 A N 0.181 123.129 122.820 0.212 0.000 1.865 18 A HA -0.261 4.059 4.320 0.001 0.000 0.217 18 A C 2.146 179.824 177.584 0.155 0.000 1.191 18 A CA 1.936 54.091 52.037 0.197 0.000 0.623 18 A CB -0.545 18.526 19.000 0.120 0.000 0.826 18 A HN 0.449 nan 8.150 nan 0.000 0.444 19 E N -0.182 120.074 120.200 0.095 0.000 2.058 19 E HA -0.146 4.205 4.350 0.001 0.000 0.194 19 E C 2.380 178.981 176.600 0.002 0.000 0.997 19 E CA 1.336 57.764 56.400 0.047 0.000 0.801 19 E CB -0.241 29.461 29.700 0.005 0.000 0.746 19 E HN 0.589 nan 8.360 nan 0.000 0.450 20 S N 0.616 116.281 115.700 -0.059 0.000 2.368 20 S HA -0.189 4.281 4.470 0.001 0.000 0.226 20 S C 1.708 176.121 174.600 -0.312 0.000 1.044 20 S CA 1.447 59.481 58.200 -0.278 0.000 1.062 20 S CB -0.398 62.528 63.200 -0.457 0.000 0.931 20 S HN 0.226 nan 8.310 nan 0.000 0.440 21 F N 1.343 121.289 119.950 -0.008 0.000 2.325 21 F HA 0.047 4.575 4.527 0.001 0.000 0.299 21 F C 2.476 178.274 175.800 -0.002 0.000 1.090 21 F CA 0.714 58.707 58.000 -0.011 0.000 1.392 21 F CB -0.225 38.773 39.000 -0.002 0.000 1.053 21 F HN 0.241 nan 8.300 nan 0.000 0.521 22 E N 1.110 121.405 120.200 0.159 0.000 2.051 22 E HA -0.214 4.136 4.350 0.001 0.000 0.192 22 E C 2.193 178.845 176.600 0.086 0.000 0.991 22 E CA 1.459 57.932 56.400 0.122 0.000 0.799 22 E CB -0.198 29.583 29.700 0.135 0.000 0.748 22 E HN 0.426 nan 8.360 nan 0.000 0.449 23 I N 0.661 121.263 120.570 0.054 0.000 2.546 23 I HA -0.208 3.962 4.170 0.001 0.000 0.255 23 I C 2.356 178.448 176.117 -0.043 0.000 1.163 23 I CA 0.792 62.099 61.300 0.010 0.000 1.457 23 I CB -0.061 37.919 38.000 -0.034 0.000 1.092 23 I HN 0.036 nan 8.210 nan 0.000 0.434 24 K N 0.625 121.002 120.400 -0.040 0.000 2.097 24 K HA -0.187 4.133 4.320 0.001 0.000 0.205 24 K C 2.107 178.713 176.600 0.010 0.000 1.050 24 K CA 1.169 57.436 56.287 -0.033 0.000 0.938 24 K CB -0.039 32.464 32.500 0.005 0.000 0.718 24 K HN 0.012 nan 8.250 nan 0.000 0.442 25 K N 0.817 121.243 120.400 0.042 0.000 2.062 25 K HA -0.076 4.245 4.320 0.001 0.000 0.205 25 K C 0.294 176.909 176.600 0.024 0.000 1.051 25 K CA 1.054 57.366 56.287 0.042 0.000 0.941 25 K CB 0.185 32.718 32.500 0.055 0.000 0.719 25 K HN -0.039 nan 8.250 nan 0.000 0.440 26 D N -0.749 119.658 120.400 0.012 0.000 2.400 26 D HA 0.142 4.782 4.640 0.001 0.000 0.272 26 D C 0.351 176.631 176.300 -0.032 0.000 1.220 26 D CA -0.187 53.815 54.000 0.002 0.000 0.897 26 D CB 0.538 41.329 40.800 -0.015 0.000 1.134 26 D HN -0.206 nan 8.370 nan 0.000 0.507 27 R N 1.407 121.866 120.500 -0.069 0.000 2.119 27 R HA -0.085 4.255 4.340 0.001 0.000 0.246 27 R C 0.910 176.931 176.300 -0.465 0.000 1.146 27 R CA 1.601 57.532 56.100 -0.283 0.000 0.962 27 R CB -0.330 29.735 30.300 -0.392 0.000 0.863 27 R HN 0.316 nan 8.270 nan 0.000 0.442 28 F N 0.132 120.073 119.950 -0.015 0.000 2.668 28 F HA 0.304 4.832 4.527 0.000 0.000 0.297 28 F C 1.515 177.271 175.800 -0.074 0.000 1.124 28 F CA -0.305 57.683 58.000 -0.019 0.000 1.353 28 F CB 0.116 39.105 39.000 -0.018 0.000 0.992 28 F HN -0.017 nan 8.300 nan 0.000 0.524 29 K N 0.118 120.477 120.400 -0.068 0.000 2.211 29 K HA -0.166 4.154 4.320 0.001 0.000 0.204 29 K C 0.318 176.606 176.600 -0.520 0.000 1.047 29 K CA 1.613 57.706 56.287 -0.323 0.000 0.935 29 K CB -0.051 32.141 32.500 -0.513 0.000 0.728 29 K HN 0.384 nan 8.250 nan 0.000 0.452 30 Y N -0.821 119.491 120.300 0.020 0.000 2.720 30 Y HA 0.122 4.672 4.550 0.001 0.000 0.268 30 Y C 1.018 176.939 175.900 0.035 0.000 1.142 30 Y CA -0.456 57.652 58.100 0.014 0.000 1.193 30 Y CB 0.794 39.244 38.460 -0.017 0.000 1.176 30 Y HN -0.171 nan 8.280 nan 0.000 0.542 31 V N 0.458 120.466 119.914 0.156 0.000 2.982 31 V HA -0.193 3.928 4.120 0.001 0.000 0.265 31 V C 1.609 177.776 176.094 0.121 0.000 1.122 31 V CA 1.931 64.338 62.300 0.178 0.000 1.143 31 V CB 0.047 32.018 31.823 0.246 0.000 0.726 31 V HN 0.419 nan 8.190 nan 0.000 0.507 32 E N -0.902 119.358 120.200 0.101 0.000 2.415 32 E HA 0.026 4.376 4.350 0.001 0.000 0.197 32 E C 1.822 178.470 176.600 0.079 0.000 1.007 32 E CA 0.264 56.709 56.400 0.075 0.000 0.890 32 E CB 0.139 29.872 29.700 0.054 0.000 0.891 32 E HN 0.533 nan 8.360 nan 0.000 0.496 33 L N 0.730 122.017 121.223 0.107 0.000 2.043 33 L HA -0.061 4.279 4.340 0.001 0.000 0.212 33 L C 1.678 178.581 176.870 0.055 0.000 1.075 33 L CA 2.193 57.085 54.840 0.087 0.000 0.752 33 L CB -0.592 41.530 42.059 0.104 0.000 0.891 33 L HN 0.103 nan 8.230 nan 0.000 0.432 34 G N -0.690 108.144 108.800 0.057 0.000 3.609 34 G HA2 0.081 4.041 3.960 0.001 0.000 0.280 34 G HA3 0.081 4.041 3.960 0.001 0.000 0.280 34 G C 0.492 175.422 174.900 0.049 0.000 1.155 34 G CA -0.440 44.687 45.100 0.045 0.000 0.876 34 G HN 0.321 nan 8.290 nan 0.000 0.535 35 R N 0.775 121.305 120.500 0.049 0.000 2.522 35 R HA -0.002 4.338 4.340 0.001 0.000 0.284 35 R C 0.280 176.604 176.300 0.040 0.000 1.032 35 R CA 0.073 56.200 56.100 0.045 0.000 1.049 35 R CB 0.062 30.386 30.300 0.040 0.000 0.956 35 R HN 0.189 nan 8.270 nan 0.000 0.422 36 N N 1.640 120.364 118.700 0.040 0.000 2.741 36 N HA -0.167 4.574 4.740 0.001 0.000 0.250 36 N C -1.370 174.165 175.510 0.043 0.000 1.115 36 N CA 1.242 54.315 53.050 0.039 0.000 0.724 36 N CB -0.452 38.055 38.487 0.033 0.000 1.090 36 N HN 0.582 nan 8.380 nan 0.000 0.558 37 K N 0.640 121.068 120.400 0.047 0.000 2.221 37 K HA 0.507 4.827 4.320 0.001 0.000 0.258 37 K C 0.015 176.651 176.600 0.060 0.000 0.944 37 K CA -0.218 56.099 56.287 0.051 0.000 0.823 37 K CB 1.713 34.241 32.500 0.046 0.000 1.113 37 K HN -0.088 nan 8.250 nan 0.000 0.431 38 T N 2.613 117.208 114.554 0.068 0.000 2.792 38 T HA 0.363 4.713 4.350 0.001 0.000 0.280 38 T C -0.658 174.097 174.700 0.092 0.000 0.990 38 T CA -0.639 61.508 62.100 0.078 0.000 0.960 38 T CB 1.012 69.929 68.868 0.081 0.000 0.939 38 T HN 0.310 nan 8.240 nan 0.000 0.439 39 L N 4.480 125.762 121.223 0.099 0.000 2.295 39 L HA 0.778 5.119 4.340 0.001 0.000 0.285 39 L C -1.270 175.662 176.870 0.103 0.000 1.035 39 L CA -0.849 54.063 54.840 0.121 0.000 0.806 39 L CB 1.079 43.227 42.059 0.149 0.000 1.214 39 L HN 0.528 nan 8.230 nan 0.000 0.426 40 L N 6.045 127.318 121.223 0.084 0.000 2.319 40 L HA 0.599 4.940 4.340 0.001 0.000 0.281 40 L C -1.045 175.814 176.870 -0.018 0.000 1.005 40 L CA -0.267 54.607 54.840 0.055 0.000 0.828 40 L CB 1.310 43.412 42.059 0.071 0.000 1.227 40 L HN 0.702 nan 8.230 nan 0.000 0.415 41 M N 6.665 126.260 119.600 -0.009 0.000 2.149 41 M HA 0.496 4.976 4.480 0.001 0.000 0.342 41 M C -0.952 175.253 176.300 -0.158 0.000 1.068 41 M CA -0.139 55.090 55.300 -0.119 0.000 0.991 41 M CB 1.415 34.059 32.600 0.074 0.000 1.596 41 M HN 0.448 nan 8.290 nan 0.000 0.439 42 I N 3.389 123.732 120.570 -0.378 0.000 2.389 42 I HA 0.440 4.610 4.170 0.001 0.000 0.288 42 I C -1.171 174.646 176.117 -0.500 0.000 0.999 42 I CA -0.402 60.716 61.300 -0.304 0.000 1.129 42 I CB 1.126 38.994 38.000 -0.220 0.000 1.288 42 I HN 0.492 nan 8.210 nan 0.000 0.444 43 F N 5.162 124.990 119.950 -0.203 0.000 2.444 43 F HA 0.416 4.943 4.527 0.000 0.000 0.342 43 F C 0.358 175.998 175.800 -0.267 0.000 1.121 43 F CA -0.335 57.562 58.000 -0.173 0.000 0.997 43 F CB 1.199 40.111 39.000 -0.146 0.000 1.130 43 F HN 0.336 nan 8.300 nan 0.000 0.454 44 F N 0.912 120.832 119.950 -0.050 0.000 2.721 44 F HA 0.245 4.772 4.527 0.000 0.000 0.301 44 F C 0.176 175.894 175.800 -0.136 0.000 1.096 44 F CA -0.235 57.722 58.000 -0.072 0.000 1.308 44 F CB 0.036 38.984 39.000 -0.086 0.000 1.086 44 F HN 0.355 nan 8.300 nan 0.000 0.587 45 N N -1.957 116.713 118.700 -0.050 0.000 2.571 45 N HA 0.335 5.075 4.740 0.001 0.000 0.273 45 N C -0.796 174.602 175.510 -0.186 0.000 1.340 45 N CA -0.692 52.189 53.050 -0.282 0.000 0.789 45 N CB 1.221 39.130 38.487 -0.963 0.000 1.514 45 N HN -0.312 nan 8.380 nan 0.000 0.499 46 S N 0.012 115.597 115.700 -0.191 0.000 2.576 46 S HA 0.474 4.944 4.470 0.001 0.000 0.272 46 S C -0.216 174.326 174.600 -0.097 0.000 1.352 46 S CA -0.118 58.003 58.200 -0.132 0.000 1.021 46 S CB 0.389 63.553 63.200 -0.061 0.000 0.887 46 S HN 0.496 nan 8.310 nan 0.000 0.542 47 S N 0.588 116.198 115.700 -0.149 0.000 2.579 47 S HA 0.355 4.825 4.470 0.001 0.000 0.290 47 S C -0.354 174.171 174.600 -0.125 0.000 1.123 47 S CA -0.725 57.426 58.200 -0.082 0.000 0.894 47 S CB 0.693 63.873 63.200 -0.034 0.000 1.095 47 S HN 0.572 nan 8.310 nan 0.000 0.450 48 L N 4.081 125.294 121.223 -0.017 0.000 2.675 48 L HA 0.445 4.785 4.340 0.001 0.000 0.178 48 L C 2.060 178.942 176.870 0.020 0.000 1.135 48 L CA 0.710 55.539 54.840 -0.018 0.000 0.855 48 L CB -0.743 41.321 42.059 0.007 0.000 1.235 48 L HN 0.811 nan 8.230 nan 0.000 0.499 49 R N -0.385 120.153 120.500 0.064 0.000 2.070 49 R HA -0.122 4.218 4.340 0.001 0.000 0.233 49 R C 2.087 178.457 176.300 0.117 0.000 1.137 49 R CA 2.408 58.556 56.100 0.080 0.000 0.945 49 R CB -0.450 29.904 30.300 0.089 0.000 0.845 49 R HN 0.369 nan 8.270 nan 0.000 0.430 50 T N 0.404 115.073 114.554 0.191 0.000 2.737 50 T HA -0.164 4.186 4.350 0.001 0.000 0.265 50 T C 1.730 176.609 174.700 0.298 0.000 1.038 50 T CA 1.423 63.688 62.100 0.276 0.000 1.144 50 T CB -0.216 68.886 68.868 0.391 0.000 0.866 50 T HN 0.291 nan 8.240 nan 0.000 0.434 51 R N 0.353 120.993 120.500 0.232 0.000 2.094 51 R HA -0.124 4.216 4.340 0.001 0.000 0.239 51 R C 2.072 178.430 176.300 0.097 0.000 1.137 51 R CA 1.499 57.665 56.100 0.110 0.000 0.943 51 R CB -0.399 29.730 30.300 -0.284 0.000 0.850 51 R HN 0.220 nan 8.270 nan 0.000 0.433 52 L N 0.685 121.940 121.223 0.053 0.000 2.095 52 L HA -0.045 4.295 4.340 0.001 0.000 0.204 52 L C 2.636 179.540 176.870 0.056 0.000 1.080 52 L CA 2.051 56.917 54.840 0.044 0.000 0.759 52 L CB -0.808 41.264 42.059 0.021 0.000 0.914 52 L HN 0.380 nan 8.230 nan 0.000 0.439 53 S N -2.481 113.255 115.700 0.060 0.000 2.428 53 S HA -0.129 4.341 4.470 0.001 0.000 0.230 53 S C 1.850 176.473 174.600 0.038 0.000 1.014 53 S CA 1.355 59.575 58.200 0.033 0.000 0.957 53 S CB -0.777 62.433 63.200 0.017 0.000 0.784 53 S HN 0.420 nan 8.310 nan 0.000 0.499 54 T N 2.522 117.135 114.554 0.098 0.000 2.812 54 T HA -0.037 4.313 4.350 0.001 0.000 0.264 54 T C 1.983 176.740 174.700 0.095 0.000 1.042 54 T CA 1.373 63.541 62.100 0.112 0.000 1.140 54 T CB -0.349 68.662 68.868 0.239 0.000 0.870 54 T HN 0.524 nan 8.240 nan 0.000 0.445 55 Q N 0.746 120.610 119.800 0.108 0.000 2.084 55 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 55 Q C 2.380 178.417 176.000 0.061 0.000 0.978 55 Q CA 1.297 57.154 55.803 0.090 0.000 0.844 55 Q CB -0.210 28.578 28.738 0.084 0.000 0.898 55 Q HN 0.248 nan 8.270 nan 0.000 0.426 56 K N 1.136 121.562 120.400 0.044 0.000 2.057 56 K HA -0.132 4.188 4.320 0.001 0.000 0.207 56 K C 1.840 178.433 176.600 -0.012 0.000 1.049 56 K CA 1.465 57.769 56.287 0.029 0.000 0.931 56 K CB -0.487 32.021 32.500 0.013 0.000 0.714 56 K HN 0.192 nan 8.250 nan 0.000 0.440 57 A N 0.607 123.406 122.820 -0.036 0.000 1.877 57 A HA -0.065 4.255 4.320 0.001 0.000 0.216 57 A C 2.415 179.965 177.584 -0.056 0.000 1.186 57 A CA 2.186 54.171 52.037 -0.086 0.000 0.620 57 A CB -1.252 17.681 19.000 -0.111 0.000 0.822 57 A HN 0.435 nan 8.150 nan 0.000 0.443 58 A N -0.102 122.714 122.820 -0.007 0.000 1.883 58 A HA -0.126 4.194 4.320 0.001 0.000 0.217 58 A C 2.174 179.784 177.584 0.042 0.000 1.186 58 A CA 1.699 53.750 52.037 0.023 0.000 0.624 58 A CB -0.789 18.249 19.000 0.063 0.000 0.822 58 A HN 0.501 nan 8.150 nan 0.000 0.444 59 L N -0.159 121.103 121.223 0.065 0.000 2.079 59 L HA -0.221 4.119 4.340 0.001 0.000 0.210 59 L C 2.068 179.039 176.870 0.169 0.000 1.081 59 L CA 1.213 56.125 54.840 0.120 0.000 0.752 59 L CB -0.773 41.374 42.059 0.147 0.000 0.896 59 L HN 0.363 nan 8.230 nan 0.000 0.433 60 N N 0.312 119.033 118.700 0.035 0.000 2.348 60 N HA -0.120 4.621 4.740 0.001 0.000 0.185 60 N C 1.512 177.038 175.510 0.026 0.000 1.019 60 N CA 1.182 54.140 53.050 -0.153 0.000 0.880 60 N CB -0.089 38.156 38.487 -0.403 0.000 0.965 60 N HN 0.395 nan 8.380 nan 0.000 0.437 61 L N -0.975 120.279 121.223 0.051 0.000 2.728 61 L HA 0.279 4.620 4.340 0.001 0.000 0.238 61 L C 1.090 178.015 176.870 0.093 0.000 1.143 61 L CA -0.101 54.783 54.840 0.074 0.000 0.937 61 L CB 0.092 42.165 42.059 0.023 0.000 1.225 61 L HN 0.068 nan 8.230 nan 0.000 0.507 62 G N 0.399 109.268 108.800 0.115 0.000 2.153 62 G HA2 -0.313 3.647 3.960 0.001 0.000 0.252 62 G HA3 -0.313 3.647 3.960 0.001 0.000 0.252 62 G C 0.360 175.304 174.900 0.074 0.000 0.994 62 G CA 0.264 45.423 45.100 0.099 0.000 0.698 62 G HN 0.265 nan 8.290 nan 0.000 0.521 63 M N -0.342 119.300 119.600 0.069 0.000 2.114 63 M HA 0.253 4.733 4.480 0.001 0.000 0.293 63 M C 0.846 177.185 176.300 0.064 0.000 1.201 63 M CA 0.031 55.368 55.300 0.062 0.000 1.107 63 M CB 0.380 33.017 32.600 0.061 0.000 1.405 63 M HN 0.254 nan 8.290 nan 0.000 0.486 64 N N -0.664 118.073 118.700 0.062 0.000 2.443 64 N HA 0.499 5.239 4.740 0.001 0.000 0.295 64 N C -1.563 173.988 175.510 0.068 0.000 1.076 64 N CA -0.655 52.431 53.050 0.059 0.000 0.919 64 N CB 1.731 40.251 38.487 0.054 0.000 1.176 64 N HN 0.203 nan 8.380 nan 0.000 0.487 65 V N 2.869 122.822 119.914 0.065 0.000 2.604 65 V HA 0.503 4.624 4.120 0.001 0.000 0.305 65 V C -0.311 175.823 176.094 0.065 0.000 1.043 65 V CA -0.628 61.717 62.300 0.074 0.000 0.888 65 V CB 1.622 33.492 31.823 0.078 0.000 0.995 65 V HN 0.567 nan 8.190 nan 0.000 0.429 66 I N 4.279 124.893 120.570 0.073 0.000 2.468 66 I HA 0.414 4.584 4.170 0.001 0.000 0.284 66 I C -0.861 175.301 176.117 0.075 0.000 1.038 66 I CA -0.631 60.706 61.300 0.062 0.000 1.083 66 I CB 2.114 40.151 38.000 0.061 0.000 1.223 66 I HN 0.282 nan 8.210 nan 0.000 0.443 67 V N 6.876 126.835 119.914 0.074 0.000 2.394 67 V HA 0.430 4.550 4.120 0.001 0.000 0.282 67 V C -0.247 175.893 176.094 0.076 0.000 1.031 67 V CA -0.566 61.800 62.300 0.110 0.000 0.881 67 V CB 2.062 33.954 31.823 0.114 0.000 0.982 67 V HN 0.445 nan 8.190 nan 0.000 0.451 68 L N 4.638 125.918 121.223 0.095 0.000 2.381 68 L HA 0.625 4.965 4.340 0.001 0.000 0.274 68 L C -1.099 175.796 176.870 0.043 0.000 0.988 68 L CA -0.184 54.677 54.840 0.036 0.000 0.824 68 L CB 2.105 44.171 42.059 0.012 0.000 1.263 68 L HN 0.602 nan 8.230 nan 0.000 0.410 69 D N 6.771 127.160 120.400 -0.018 0.000 2.454 69 D HA 0.346 4.987 4.640 0.001 0.000 0.225 69 D C 0.583 176.803 176.300 -0.133 0.000 1.081 69 D CA -0.228 53.741 54.000 -0.052 0.000 0.864 69 D CB 1.819 42.574 40.800 -0.075 0.000 1.040 69 D HN 0.485 nan 8.370 nan 0.000 0.517 70 I N 2.293 122.723 120.570 -0.233 0.000 2.993 70 I HA -0.165 4.005 4.170 0.001 0.000 0.286 70 I C 1.401 177.402 176.117 -0.194 0.000 1.215 70 I CA 0.218 61.358 61.300 -0.266 0.000 1.393 70 I CB 0.341 38.037 38.000 -0.506 0.000 1.371 70 I HN 0.472 nan 8.210 nan 0.000 0.602 71 N N 1.739 120.355 118.700 -0.140 0.000 1.675 71 N HA -0.241 4.499 4.740 0.001 0.000 0.210 71 N C 1.119 176.561 175.510 -0.113 0.000 1.267 71 N CA 1.753 54.747 53.050 -0.093 0.000 4.051 71 N CB -0.794 37.656 38.487 -0.062 0.000 0.680 71 N HN 0.650 nan 8.380 nan 0.000 0.289 72 Q N 0.050 119.778 119.800 -0.120 0.000 1.969 72 Q HA 0.084 4.425 4.340 0.001 0.000 0.198 72 Q C 2.079 177.985 176.000 -0.157 0.000 0.978 72 Q CA 1.904 57.635 55.803 -0.119 0.000 0.830 72 Q CB -0.318 28.357 28.738 -0.104 0.000 0.896 72 Q HN 0.568 nan 8.270 nan 0.000 0.431 73 G N -0.613 108.087 108.800 -0.168 0.000 2.887 73 G HA2 0.390 4.350 3.960 0.001 0.000 0.211 73 G HA3 0.390 4.350 3.960 0.001 0.000 0.211 73 G C 0.214 174.928 174.900 -0.310 0.000 1.152 73 G CA 0.502 45.478 45.100 -0.206 0.000 0.769 73 G HN 0.355 nan 8.290 nan 0.000 0.541 74 A N -0.520 122.118 122.820 -0.303 0.000 2.637 74 A HA 0.764 5.085 4.320 0.001 0.000 0.258 74 A C -1.315 175.975 177.584 -0.489 0.000 1.250 74 A CA -0.969 50.833 52.037 -0.392 0.000 0.931 74 A CB 0.574 19.481 19.000 -0.155 0.000 1.488 74 A HN 0.229 nan 8.150 nan 0.000 0.464 75 W N 0.699 121.996 121.300 -0.006 0.000 2.438 75 W HA 0.522 5.182 4.660 0.001 0.000 0.324 75 W C 0.168 176.689 176.519 0.004 0.000 1.119 75 W CA -0.470 56.877 57.345 0.003 0.000 1.221 75 W CB 0.794 30.262 29.460 0.013 0.000 1.253 75 W HN 0.468 nan 8.180 nan 0.000 0.555 76 K N 2.701 123.233 120.400 0.218 0.000 2.485 76 K HA 0.136 4.456 4.320 0.001 0.000 0.277 76 K C -0.349 176.340 176.600 0.149 0.000 0.990 76 K CA -0.028 56.343 56.287 0.140 0.000 0.994 76 K CB 0.311 32.879 32.500 0.114 0.000 0.906 76 K HN 0.328 nan 8.250 nan 0.000 0.488 77 L N 2.352 123.654 121.223 0.132 0.000 2.322 77 L HA 0.244 4.584 4.340 0.001 0.000 0.279 77 L C 0.444 177.318 176.870 0.006 0.000 1.036 77 L CA -0.812 54.086 54.840 0.098 0.000 0.807 77 L CB 1.221 43.382 42.059 0.170 0.000 1.226 77 L HN 0.486 nan 8.230 nan 0.000 0.433 78 E N 1.115 121.237 120.200 -0.131 0.000 2.194 78 E HA 0.077 4.428 4.350 0.001 0.000 0.284 78 E C 0.428 176.719 176.600 -0.516 0.000 1.035 78 E CA 0.082 56.322 56.400 -0.265 0.000 0.836 78 E CB 1.797 31.340 29.700 -0.263 0.000 1.070 78 E HN 0.600 nan 8.360 nan 0.000 0.401 79 T N 2.364 116.771 114.554 -0.245 0.000 3.044 79 T HA -0.001 4.350 4.350 0.001 0.000 0.255 79 T C 0.446 175.116 174.700 -0.049 0.000 1.073 79 T CA 0.321 62.337 62.100 -0.140 0.000 1.125 79 T CB 0.228 69.095 68.868 -0.001 0.000 0.908 79 T HN 0.388 nan 8.240 nan 0.000 0.480 80 E N 1.565 121.749 120.200 -0.027 0.000 2.249 80 E HA 0.294 4.644 4.350 0.001 0.000 0.280 80 E C -0.241 176.530 176.600 0.284 0.000 1.016 80 E CA -0.707 55.752 56.400 0.098 0.000 0.830 80 E CB 0.811 30.538 29.700 0.044 0.000 1.081 80 E HN 0.235 nan 8.360 nan 0.000 0.395 81 R N 2.466 123.110 120.500 0.239 0.000 2.457 81 R HA 0.372 4.712 4.340 0.001 0.000 0.284 81 R C 0.571 176.918 176.300 0.080 0.000 1.024 81 R CA 0.867 57.068 56.100 0.168 0.000 1.025 81 R CB 0.860 31.191 30.300 0.051 0.000 1.063 81 R HN 0.802 nan 8.270 nan 0.000 0.493 82 G N 1.735 110.553 108.800 0.030 0.000 2.234 82 G HA2 -0.255 3.705 3.960 0.001 0.000 0.235 82 G HA3 -0.255 3.705 3.960 0.001 0.000 0.235 82 G C -0.092 174.826 174.900 0.031 0.000 0.997 82 G CA 0.063 45.174 45.100 0.018 0.000 0.623 82 G HN 0.521 nan 8.290 nan 0.000 0.514 83 V N 2.343 122.292 119.914 0.058 0.000 2.924 83 V HA 0.394 4.514 4.120 0.001 0.000 0.305 83 V C 1.300 177.422 176.094 0.047 0.000 1.073 83 V CA -0.159 62.171 62.300 0.051 0.000 1.098 83 V CB 1.432 33.292 31.823 0.062 0.000 1.000 83 V HN 0.324 nan 8.190 nan 0.000 0.484 84 I N 4.018 124.607 120.570 0.032 0.000 2.352 84 I HA 0.192 4.362 4.170 0.001 0.000 0.290 84 I C 0.555 176.691 176.117 0.032 0.000 1.036 84 I CA 0.088 61.403 61.300 0.025 0.000 1.336 84 I CB 0.848 38.857 38.000 0.016 0.000 1.407 84 I HN 0.558 nan 8.210 nan 0.000 0.497 85 M N 6.041 125.663 119.600 0.036 0.000 3.706 85 M HA 0.016 4.496 4.480 0.001 0.000 0.204 85 M C 0.012 176.324 176.300 0.019 0.000 1.455 85 M CA -0.050 55.272 55.300 0.037 0.000 1.659 85 M CB -0.638 31.992 32.600 0.051 0.000 1.076 85 M HN 0.483 nan 8.290 nan 0.000 0.577 86 D N -1.281 119.129 120.400 0.017 0.000 2.491 86 D HA 0.258 4.898 4.640 0.001 0.000 0.228 86 D C 0.695 177.003 176.300 0.014 0.000 1.183 86 D CA -0.189 53.818 54.000 0.011 0.000 0.827 86 D CB 0.250 41.056 40.800 0.009 0.000 0.989 86 D HN 0.389 nan 8.370 nan 0.000 0.494 87 G N 0.144 108.955 108.800 0.019 0.000 3.418 87 G HA2 0.108 4.068 3.960 0.001 0.000 0.179 87 G HA3 0.108 4.068 3.960 0.001 0.000 0.179 87 G C 0.307 175.225 174.900 0.031 0.000 1.212 87 G CA -0.025 45.089 45.100 0.023 0.000 0.935 87 G HN 0.101 nan 8.290 nan 0.000 0.716 88 D N 0.149 120.570 120.400 0.036 0.000 2.182 88 D HA -0.008 4.632 4.640 0.001 0.000 0.201 88 D C 0.501 176.839 176.300 0.063 0.000 0.986 88 D CA 0.975 55.003 54.000 0.047 0.000 0.847 88 D CB 0.046 40.871 40.800 0.042 0.000 0.942 88 D HN 0.089 nan 8.370 nan 0.000 0.467 89 K N -0.105 120.327 120.400 0.054 0.000 2.234 89 K HA 0.302 4.622 4.320 0.001 0.000 0.277 89 K C -1.883 174.750 176.600 0.055 0.000 1.038 89 K CA -1.645 54.682 56.287 0.066 0.000 0.888 89 K CB 1.872 34.397 32.500 0.042 0.000 1.091 89 K HN -0.034 nan 8.250 nan 0.000 0.467 90 P HA -0.011 nan 4.420 nan 0.000 0.226 90 P C -0.598 176.674 177.300 -0.048 0.000 1.161 90 P CA 0.392 63.473 63.100 -0.031 0.000 0.804 90 P CB 0.560 32.206 31.700 -0.089 0.000 0.829 91 E N -1.091 119.137 120.200 0.047 0.000 2.312 91 E HA 0.249 4.599 4.350 0.001 0.000 0.267 91 E C -1.059 175.596 176.600 0.092 0.000 0.894 91 E CA -0.847 55.591 56.400 0.064 0.000 0.773 91 E CB 1.173 30.941 29.700 0.113 0.000 1.241 91 E HN -0.042 nan 8.360 nan 0.000 0.432 92 H N 3.746 122.830 119.070 0.022 0.000 2.479 92 H HA 0.155 4.711 4.556 0.000 0.000 0.335 92 H C 0.730 176.065 175.328 0.012 0.000 1.142 92 H CA -0.458 55.601 56.048 0.018 0.000 1.234 92 H CB 1.866 31.622 29.762 -0.010 0.000 1.503 92 H HN 0.592 nan 8.280 nan 0.000 0.510 93 L N 4.588 125.778 121.223 -0.054 0.000 2.081 93 L HA -0.172 4.168 4.340 0.001 0.000 0.212 93 L C 2.066 178.981 176.870 0.074 0.000 1.080 93 L CA 1.477 56.340 54.840 0.037 0.000 0.754 93 L CB -0.706 41.335 42.059 -0.029 0.000 0.893 93 L HN 0.723 nan 8.230 nan 0.000 0.433 94 L N -0.801 120.610 121.223 0.314 0.000 2.187 94 L HA -0.179 4.161 4.340 0.001 0.000 0.213 94 L C 2.392 179.219 176.870 -0.072 0.000 1.100 94 L CA 0.997 55.819 54.840 -0.030 0.000 0.765 94 L CB -0.578 41.379 42.059 -0.170 0.000 0.904 94 L HN 0.350 nan 8.230 nan 0.000 0.437 95 E N -0.194 120.012 120.200 0.011 0.000 2.127 95 E HA 0.022 4.372 4.350 0.001 0.000 0.191 95 E C 2.323 178.919 176.600 -0.007 0.000 0.964 95 E CA 1.005 57.399 56.400 -0.010 0.000 0.832 95 E CB -0.434 29.274 29.700 0.014 0.000 0.790 95 E HN 0.322 nan 8.360 nan 0.000 0.465 96 A N 2.053 124.887 122.820 0.024 0.000 1.892 96 A HA -0.196 4.124 4.320 0.001 0.000 0.218 96 A C 2.384 179.947 177.584 -0.034 0.000 1.188 96 A CA 1.511 53.570 52.037 0.037 0.000 0.631 96 A CB -0.904 18.147 19.000 0.086 0.000 0.822 96 A HN 0.177 nan 8.150 nan 0.000 0.447 97 I N -0.050 120.418 120.570 -0.170 0.000 2.091 97 I HA -0.218 3.952 4.170 0.001 0.000 0.239 97 I C -0.452 175.572 176.117 -0.156 0.000 1.061 97 I CA 1.972 63.067 61.300 -0.342 0.000 1.317 97 I CB -1.194 36.460 38.000 -0.577 0.000 1.031 97 I HN 0.232 nan 8.210 nan 0.000 0.401 98 P HA -0.128 nan 4.420 nan 0.000 0.215 98 P C 1.948 179.189 177.300 -0.099 0.000 1.153 98 P CA 1.220 64.280 63.100 -0.067 0.000 0.853 98 P CB -0.001 31.672 31.700 -0.044 0.000 0.788 99 V N -0.769 119.096 119.914 -0.082 0.000 2.255 99 V HA -0.305 3.815 4.120 0.001 0.000 0.247 99 V C 2.417 178.405 176.094 -0.177 0.000 1.051 99 V CA 2.155 64.389 62.300 -0.110 0.000 1.018 99 V CB -1.213 30.628 31.823 0.031 0.000 0.641 99 V HN 0.095 nan 8.190 nan 0.000 0.445 100 M N 0.341 119.932 119.600 -0.014 0.000 2.108 100 M HA -0.115 4.366 4.480 0.001 0.000 0.261 100 M C 2.243 178.538 176.300 -0.007 0.000 1.066 100 M CA 2.149 57.492 55.300 0.073 0.000 1.107 100 M CB -0.943 31.748 32.600 0.152 0.000 1.356 100 M HN 0.478 nan 8.290 nan 0.000 0.406 101 G N -0.751 108.021 108.800 -0.045 0.000 2.470 101 G HA2 -0.184 3.776 3.960 0.001 0.000 0.220 101 G HA3 -0.184 3.776 3.960 0.001 0.000 0.220 101 G C 1.434 176.257 174.900 -0.128 0.000 1.121 101 G CA 0.808 45.883 45.100 -0.042 0.000 0.766 101 G HN 0.480 nan 8.290 nan 0.000 0.553 102 C N -0.594 118.508 119.300 -0.331 0.000 2.435 102 C HA 0.028 4.488 4.460 0.001 0.000 0.279 102 C C 1.918 176.695 174.990 -0.355 0.000 1.321 102 C CA 0.352 59.091 59.018 -0.465 0.000 1.752 102 C CB -1.001 26.224 27.740 -0.858 0.000 1.959 102 C HN 0.628 nan 8.230 nan 0.000 0.500 103 Y N -0.092 120.233 120.300 0.043 0.000 2.524 103 Y HA 0.281 4.831 4.550 0.000 0.000 0.266 103 Y C 1.184 177.110 175.900 0.043 0.000 1.180 103 Y CA -0.704 57.420 58.100 0.040 0.000 1.244 103 Y CB -0.322 38.162 38.460 0.040 0.000 1.125 103 Y HN 0.496 nan 8.280 nan 0.000 0.524 104 C N -3.196 116.185 119.300 0.135 0.000 3.336 104 C HA 0.491 4.951 4.460 0.001 0.000 0.352 104 C C 0.460 175.497 174.990 0.078 0.000 1.567 104 C CA -0.675 58.410 59.018 0.111 0.000 1.328 104 C CB 1.858 29.664 27.740 0.111 0.000 1.922 104 C HN 0.265 nan 8.230 nan 0.000 0.439 105 D N -0.142 120.305 120.400 0.079 0.000 2.470 105 D HA 0.324 4.964 4.640 0.001 0.000 0.238 105 D C 0.045 176.393 176.300 0.081 0.000 1.054 105 D CA 0.997 55.038 54.000 0.069 0.000 0.896 105 D CB 0.801 41.640 40.800 0.064 0.000 1.118 105 D HN 0.565 nan 8.370 nan 0.000 0.497 106 I N 1.287 121.918 120.570 0.102 0.000 2.647 106 I HA 0.348 4.518 4.170 0.001 0.000 0.295 106 I C -0.796 175.390 176.117 0.115 0.000 1.078 106 I CA -0.698 60.684 61.300 0.137 0.000 1.048 106 I CB 3.170 41.286 38.000 0.193 0.000 1.239 106 I HN -0.311 nan 8.210 nan 0.000 0.421 107 I N 3.356 123.965 120.570 0.065 0.000 2.509 107 I HA 0.549 4.719 4.170 0.001 0.000 0.293 107 I C 0.078 175.914 176.117 -0.468 0.000 1.020 107 I CA -0.526 60.724 61.300 -0.083 0.000 1.088 107 I CB 2.180 40.185 38.000 0.008 0.000 1.267 107 I HN 0.645 nan 8.210 nan 0.000 0.430 108 G N 5.275 113.635 108.800 -0.734 0.000 2.478 108 G HA2 0.636 4.597 3.960 0.001 0.000 0.317 108 G HA3 0.636 4.597 3.960 0.001 0.000 0.317 108 G C -1.171 173.237 174.900 -0.820 0.000 1.259 108 G CA -0.320 43.922 45.100 -1.430 0.000 0.933 108 G HN 0.321 nan 8.290 nan 0.000 0.478 109 V N 2.228 121.700 119.914 -0.736 0.000 2.531 109 V HA 0.563 4.684 4.120 0.001 0.000 0.301 109 V C -0.006 175.801 176.094 -0.479 0.000 1.034 109 V CA -1.043 60.873 62.300 -0.640 0.000 0.865 109 V CB 1.768 33.086 31.823 -0.841 0.000 0.995 109 V HN 0.843 nan 8.190 nan 0.000 0.424 110 R N 2.706 122.942 120.500 -0.440 0.000 2.310 110 R HA 0.684 5.024 4.340 0.001 0.000 0.324 110 R C -0.655 175.577 176.300 -0.114 0.000 0.955 110 R CA -0.055 55.890 56.100 -0.259 0.000 0.830 110 R CB 1.396 31.544 30.300 -0.254 0.000 1.154 110 R HN 0.742 nan 8.270 nan 0.000 0.458 111 S N 5.993 121.633 115.700 -0.100 0.000 2.620 111 S HA 0.351 4.821 4.470 0.001 0.000 0.244 111 S C -0.832 173.805 174.600 0.061 0.000 1.192 111 S CA -0.728 57.397 58.200 -0.125 0.000 1.148 111 S CB 0.107 63.092 63.200 -0.357 0.000 1.106 111 S HN 0.448 nan 8.310 nan 0.000 0.474 112 F N 2.685 122.565 119.950 -0.116 0.000 2.539 112 F HA 0.409 4.936 4.527 0.001 0.000 0.340 112 F C 1.411 177.102 175.800 -0.181 0.000 1.185 112 F CA -0.931 56.981 58.000 -0.146 0.000 1.333 112 F CB 0.049 38.982 39.000 -0.111 0.000 1.152 112 F HN 0.661 nan 8.300 nan 0.000 0.602 113 A N 3.397 126.151 122.820 -0.109 0.000 2.511 113 A HA 0.162 4.482 4.320 0.001 0.000 0.242 113 A C 1.254 178.679 177.584 -0.265 0.000 1.069 113 A CA -0.248 51.652 52.037 -0.228 0.000 0.763 113 A CB 0.095 18.816 19.000 -0.466 0.000 1.001 113 A HN 0.825 nan 8.150 nan 0.000 0.498 114 R N 1.252 121.725 120.500 -0.044 0.000 2.280 114 R HA 0.183 4.523 4.340 0.001 0.000 0.195 114 R C -0.276 176.112 176.300 0.148 0.000 0.935 114 R CA 0.388 56.512 56.100 0.039 0.000 1.033 114 R CB -0.139 30.224 30.300 0.104 0.000 0.964 114 R HN 0.866 nan 8.270 nan 0.000 0.489 115 F N 0.239 120.308 119.950 0.198 0.000 3.048 115 F HA -0.344 4.183 4.527 0.000 0.000 0.287 115 F C 0.998 176.908 175.800 0.183 0.000 0.796 115 F CA 0.351 58.428 58.000 0.128 0.000 1.111 115 F CB -0.919 38.044 39.000 -0.060 0.000 1.320 115 F HN 0.234 nan 8.300 nan 0.000 0.430 116 E N -0.005 120.405 120.200 0.350 0.000 2.190 116 E HA -0.015 4.335 4.350 0.001 0.000 0.191 116 E C 0.925 177.657 176.600 0.219 0.000 0.978 116 E CA 0.630 57.156 56.400 0.210 0.000 0.839 116 E CB 0.106 29.852 29.700 0.078 0.000 0.787 116 E HN 0.303 nan 8.360 nan 0.000 0.473 117 N N 0.204 119.078 118.700 0.290 0.000 2.519 117 N HA 0.054 4.795 4.740 0.001 0.000 0.291 117 N C -0.024 175.654 175.510 0.280 0.000 1.107 117 N CA -0.149 53.041 53.050 0.232 0.000 0.904 117 N CB 1.450 40.021 38.487 0.141 0.000 1.500 117 N HN -0.096 nan 8.380 nan 0.000 0.510 118 R N 2.452 122.978 120.500 0.043 0.000 2.083 118 R HA -0.149 4.192 4.340 0.001 0.000 0.237 118 R C 1.334 177.612 176.300 -0.037 0.000 1.137 118 R CA 1.671 57.513 56.100 -0.430 0.000 0.951 118 R CB 0.038 29.781 30.300 -0.928 0.000 0.851 118 R HN 0.738 nan 8.270 nan 0.000 0.434 119 E N -0.737 119.475 120.200 0.020 0.000 2.085 119 E HA -0.257 4.093 4.350 0.001 0.000 0.194 119 E C 1.846 178.553 176.600 0.179 0.000 0.994 119 E CA 1.433 57.888 56.400 0.092 0.000 0.801 119 E CB -0.285 29.455 29.700 0.068 0.000 0.743 119 E HN 0.410 nan 8.360 nan 0.000 0.453 120 Y N 1.692 122.045 120.300 0.087 0.000 2.165 120 Y HA -0.272 4.278 4.550 0.001 0.000 0.286 120 Y C 1.866 177.832 175.900 0.110 0.000 1.155 120 Y CA 2.196 60.351 58.100 0.091 0.000 1.164 120 Y CB -0.072 38.443 38.460 0.091 0.000 0.978 120 Y HN 0.103 nan 8.280 nan 0.000 0.513 121 D N -1.112 119.480 120.400 0.320 0.000 2.091 121 D HA -0.186 4.454 4.640 0.001 0.000 0.199 121 D C 1.920 178.276 176.300 0.094 0.000 0.980 121 D CA 1.590 55.727 54.000 0.228 0.000 0.831 121 D CB -0.669 40.395 40.800 0.441 0.000 0.987 121 D HN 0.394 nan 8.370 nan 0.000 0.460 122 Y N 1.021 121.375 120.300 0.090 0.000 2.439 122 Y HA -0.012 4.539 4.550 0.000 0.000 0.292 122 Y C 1.785 177.707 175.900 0.036 0.000 1.130 122 Y CA 0.614 58.770 58.100 0.093 0.000 1.254 122 Y CB -0.109 38.425 38.460 0.124 0.000 1.000 122 Y HN -0.039 nan 8.280 nan 0.000 0.554 123 N N 0.267 119.021 118.700 0.091 0.000 2.398 123 N HA -0.073 4.668 4.740 0.001 0.000 0.188 123 N C -0.074 175.399 175.510 -0.062 0.000 1.122 123 N CA 0.551 53.609 53.050 0.014 0.000 0.866 123 N CB -0.092 38.394 38.487 -0.002 0.000 0.970 123 N HN 0.196 nan 8.380 nan 0.000 0.462 124 E N -0.198 119.941 120.200 -0.103 0.000 2.297 124 E HA -0.172 4.178 4.350 0.001 0.000 0.228 124 E C 1.017 177.502 176.600 -0.192 0.000 1.213 124 E CA 0.082 56.394 56.400 -0.146 0.000 0.712 124 E CB -1.792 27.852 29.700 -0.093 0.000 1.202 124 E HN 0.079 nan 8.360 nan 0.000 0.376 125 V N 0.233 119.939 119.914 -0.347 0.000 2.231 125 V HA -0.334 3.786 4.120 0.001 0.000 0.250 125 V C 2.459 178.420 176.094 -0.222 0.000 1.058 125 V CA 2.621 64.700 62.300 -0.368 0.000 1.022 125 V CB -0.375 30.982 31.823 -0.778 0.000 0.640 125 V HN 0.434 nan 8.190 nan 0.000 0.445 126 I N -0.795 119.623 120.570 -0.254 0.000 2.099 126 I HA -0.283 3.888 4.170 0.001 0.000 0.239 126 I C 2.412 178.580 176.117 0.085 0.000 1.066 126 I CA 2.130 63.396 61.300 -0.057 0.000 1.324 126 I CB -0.415 37.517 38.000 -0.114 0.000 1.037 126 I HN 0.314 nan 8.210 nan 0.000 0.401 127 I N 1.358 121.919 120.570 -0.015 0.000 2.248 127 I HA -0.327 3.843 4.170 0.001 0.000 0.248 127 I C 2.132 178.305 176.117 0.092 0.000 1.107 127 I CA 1.812 63.120 61.300 0.013 0.000 1.373 127 I CB -0.541 37.414 38.000 -0.075 0.000 1.055 127 I HN 0.239 nan 8.210 nan 0.000 0.418 128 N N 0.176 118.900 118.700 0.039 0.000 2.270 128 N HA -0.155 4.586 4.740 0.001 0.000 0.181 128 N C 1.798 177.367 175.510 0.098 0.000 1.016 128 N CA 1.088 54.166 53.050 0.047 0.000 0.870 128 N CB -0.222 38.266 38.487 0.002 0.000 0.979 128 N HN 0.576 nan 8.380 nan 0.000 0.431 129 Q N -0.532 119.342 119.800 0.122 0.000 2.124 129 Q HA -0.066 4.274 4.340 0.001 0.000 0.202 129 Q C 1.595 177.689 176.000 0.156 0.000 0.977 129 Q CA 1.033 56.940 55.803 0.172 0.000 0.850 129 Q CB -0.174 28.596 28.738 0.052 0.000 0.901 129 Q HN 0.314 nan 8.270 nan 0.000 0.429 130 F N 0.430 120.419 119.950 0.065 0.000 2.171 130 F HA -0.177 4.350 4.527 0.001 0.000 0.300 130 F C 2.015 177.842 175.800 0.044 0.000 1.090 130 F CA 1.008 59.040 58.000 0.053 0.000 1.293 130 F CB -0.104 38.900 39.000 0.007 0.000 1.013 130 F HN 0.037 nan 8.300 nan 0.000 0.486 131 I N -0.922 119.765 120.570 0.196 0.000 2.252 131 I HA -0.263 3.907 4.170 0.001 0.000 0.245 131 I C 2.294 178.428 176.117 0.029 0.000 1.102 131 I CA 1.044 62.404 61.300 0.100 0.000 1.385 131 I CB -0.414 37.627 38.000 0.068 0.000 1.064 131 I HN 0.070 nan 8.210 nan 0.000 0.414 132 Q N 0.228 120.023 119.800 -0.009 0.000 2.046 132 Q HA -0.171 4.169 4.340 0.001 0.000 0.200 132 Q C 1.797 177.598 176.000 -0.332 0.000 0.975 132 Q CA 1.811 57.493 55.803 -0.201 0.000 0.836 132 Q CB -0.111 28.434 28.738 -0.321 0.000 0.896 132 Q HN 0.609 nan 8.270 nan 0.000 0.428 133 H N -2.030 117.013 119.070 -0.046 0.000 2.705 133 H HA 0.228 4.784 4.556 0.001 0.000 0.269 133 H C 1.776 177.059 175.328 -0.076 0.000 0.998 133 H CA 0.629 56.637 56.048 -0.068 0.000 1.193 133 H CB 0.311 30.016 29.762 -0.096 0.000 1.485 133 H HN 0.223 nan 8.280 nan 0.000 0.521 134 S N -0.063 115.664 115.700 0.045 0.000 2.383 134 S HA -0.014 4.456 4.470 0.001 0.000 0.227 134 S C 2.118 176.730 174.600 0.019 0.000 1.026 134 S CA 0.852 59.068 58.200 0.028 0.000 0.981 134 S CB -0.465 62.796 63.200 0.102 0.000 0.818 134 S HN 0.611 nan 8.310 nan 0.000 0.472 135 G N 1.093 109.903 108.800 0.017 0.000 2.143 135 G HA2 -0.186 3.774 3.960 0.001 0.000 0.249 135 G HA3 -0.186 3.774 3.960 0.001 0.000 0.249 135 G C 0.073 174.986 174.900 0.020 0.000 0.981 135 G CA 0.195 45.299 45.100 0.005 0.000 0.665 135 G HN 0.617 nan 8.290 nan 0.000 0.528 136 R N -0.666 119.860 120.500 0.043 0.000 2.867 136 R HA 0.553 4.894 4.340 0.001 0.000 0.268 136 R C -3.042 173.303 176.300 0.075 0.000 1.014 136 R CA -2.145 53.989 56.100 0.057 0.000 0.946 136 R CB 0.582 30.921 30.300 0.065 0.000 1.208 136 R HN -0.004 nan 8.270 nan 0.000 0.477 137 P HA 0.162 nan 4.420 nan 0.000 0.271 137 P C -0.671 176.712 177.300 0.138 0.000 1.220 137 P CA -0.157 63.009 63.100 0.110 0.000 0.768 137 P CB 0.677 32.445 31.700 0.114 0.000 0.848 138 V N 5.091 125.088 119.914 0.137 0.000 2.513 138 V HA 0.581 4.701 4.120 0.001 0.000 0.299 138 V C -0.234 175.972 176.094 0.187 0.000 1.035 138 V CA -0.464 61.894 62.300 0.098 0.000 0.889 138 V CB 1.007 32.875 31.823 0.074 0.000 0.988 138 V HN 0.412 nan 8.190 nan 0.000 0.440 139 F N 1.884 121.882 119.950 0.081 0.000 2.540 139 F HA 0.761 5.288 4.527 0.001 0.000 0.317 139 F C 0.057 175.898 175.800 0.069 0.000 1.104 139 F CA -1.024 57.065 58.000 0.148 0.000 0.913 139 F CB 1.648 40.779 39.000 0.219 0.000 1.170 139 F HN 0.385 nan 8.300 nan 0.000 0.450 140 S N 4.170 120.014 115.700 0.240 0.000 2.533 140 S HA 0.286 4.756 4.470 0.001 0.000 0.282 140 S C 0.370 175.070 174.600 0.166 0.000 1.304 140 S CA -0.509 57.730 58.200 0.065 0.000 1.063 140 S CB 0.267 63.486 63.200 0.032 0.000 0.881 140 S HN 0.838 nan 8.310 nan 0.000 0.493 141 M N 3.332 122.902 119.600 -0.050 0.000 2.484 141 M HA 0.325 4.805 4.480 0.001 0.000 0.307 141 M C -0.145 176.032 176.300 -0.205 0.000 1.149 141 M CA 0.172 55.468 55.300 -0.006 0.000 0.972 141 M CB -0.319 32.175 32.600 -0.176 0.000 1.400 141 M HN 0.899 nan 8.290 nan 0.000 0.508 142 E N 0.454 120.478 120.200 -0.294 0.000 7.510 142 E HA 0.032 4.383 4.350 0.001 0.000 0.207 142 E C -1.561 174.948 176.600 -0.151 0.000 0.880 142 E CA -0.128 56.002 56.400 -0.449 0.000 1.680 142 E CB -0.202 29.128 29.700 -0.617 0.000 0.894 142 E HN 0.405 nan 8.360 nan 0.000 0.263 143 A N 3.068 125.804 122.820 -0.141 0.000 2.951 143 A HA 0.897 5.218 4.320 0.001 0.000 0.239 143 A C 1.223 178.733 177.584 -0.123 0.000 1.623 143 A CA 0.434 52.401 52.037 -0.116 0.000 0.868 143 A CB 0.013 18.942 19.000 -0.119 0.000 1.712 143 A HN 0.991 nan 8.150 nan 0.000 0.558 144 A N -1.726 121.008 122.820 -0.143 0.000 1.970 144 A HA 0.136 4.456 4.320 0.001 0.000 0.216 144 A C 1.816 179.239 177.584 -0.270 0.000 1.170 144 A CA 2.349 54.283 52.037 -0.171 0.000 0.645 144 A CB -0.769 18.154 19.000 -0.127 0.000 0.816 144 A HN 1.330 nan 8.150 nan 0.000 0.447 145 T N -4.428 109.941 114.554 -0.308 0.000 3.043 145 T HA 0.444 4.795 4.350 0.001 0.000 0.272 145 T C 0.622 175.091 174.700 -0.384 0.000 0.990 145 T CA -0.421 61.421 62.100 -0.429 0.000 0.897 145 T CB 0.234 68.788 68.868 -0.523 0.000 1.111 145 T HN 0.349 nan 8.240 nan 0.000 0.529 146 R N -0.412 119.956 120.500 -0.221 0.000 2.846 146 R HA 0.563 4.904 4.340 0.001 0.000 0.263 146 R C -1.560 174.726 176.300 -0.023 0.000 1.080 146 R CA -0.876 55.140 56.100 -0.141 0.000 0.961 146 R CB 1.049 31.324 30.300 -0.042 0.000 1.231 146 R HN 0.146 nan 8.270 nan 0.000 0.465 147 H N 1.501 120.517 119.070 -0.090 0.000 3.061 147 H HA 0.129 4.686 4.556 0.001 0.000 0.210 147 H C -2.265 173.032 175.328 -0.052 0.000 1.326 147 H CA -1.820 54.199 56.048 -0.049 0.000 1.380 147 H CB 0.590 30.317 29.762 -0.058 0.000 2.147 147 H HN 0.334 nan 8.280 nan 0.000 0.562 148 P HA -0.178 nan 4.420 nan 0.000 0.216 148 P C 1.746 179.102 177.300 0.094 0.000 1.150 148 P CA 0.801 63.905 63.100 0.008 0.000 0.843 148 P CB 0.756 32.252 31.700 -0.340 0.000 0.787 149 L N -0.867 120.571 121.223 0.358 0.000 2.042 149 L HA -0.223 4.118 4.340 0.001 0.000 0.210 149 L C 3.094 179.926 176.870 -0.062 0.000 1.076 149 L CA 1.736 56.755 54.840 0.299 0.000 0.749 149 L CB -0.918 41.339 42.059 0.330 0.000 0.893 149 L HN 0.057 nan 8.230 nan 0.000 0.432 150 Q N -0.004 119.609 119.800 -0.312 0.000 1.990 150 Q HA -0.155 4.185 4.340 0.001 0.000 0.200 150 Q C 2.259 178.034 176.000 -0.376 0.000 0.980 150 Q CA 2.379 57.911 55.803 -0.451 0.000 0.832 150 Q CB -0.264 27.959 28.738 -0.858 0.000 0.897 150 Q HN 0.316 nan 8.270 nan 0.000 0.427 151 S N 0.359 115.763 115.700 -0.495 0.000 2.387 151 S HA -0.133 4.337 4.470 0.001 0.000 0.230 151 S C 1.497 175.543 174.600 -0.924 0.000 1.035 151 S CA 1.121 58.905 58.200 -0.693 0.000 1.014 151 S CB -0.584 61.992 63.200 -1.041 0.000 0.836 151 S HN 0.474 nan 8.310 nan 0.000 0.466 152 F N 2.737 121.911 119.950 -1.294 0.000 2.134 152 F HA -0.012 4.516 4.527 0.000 0.000 0.299 152 F C 2.410 177.929 175.800 -0.469 0.000 1.097 152 F CA 0.669 58.042 58.000 -1.045 0.000 1.264 152 F CB -1.264 37.393 39.000 -0.571 0.000 1.001 152 F HN 0.195 nan 8.300 nan 0.000 0.479 153 A N 0.101 122.733 122.820 -0.313 0.000 1.930 153 A HA -0.170 4.151 4.320 0.001 0.000 0.217 153 A C 1.990 179.471 177.584 -0.172 0.000 1.175 153 A CA 1.747 53.608 52.037 -0.293 0.000 0.627 153 A CB -0.875 17.982 19.000 -0.238 0.000 0.815 153 A HN 0.376 nan 8.150 nan 0.000 0.443 154 D N -0.298 120.013 120.400 -0.149 0.000 2.117 154 D HA -0.142 4.498 4.640 0.001 0.000 0.197 154 D C 1.838 178.112 176.300 -0.043 0.000 0.987 154 D CA 1.315 55.284 54.000 -0.051 0.000 0.829 154 D CB -0.468 40.333 40.800 0.002 0.000 0.961 154 D HN 0.349 nan 8.370 nan 0.000 0.460 155 L N 0.976 122.162 121.223 -0.062 0.000 2.017 155 L HA -0.102 4.238 4.340 0.001 0.000 0.208 155 L C 2.166 179.086 176.870 0.082 0.000 1.073 155 L CA 1.311 56.174 54.840 0.039 0.000 0.745 155 L CB -0.556 41.592 42.059 0.147 0.000 0.894 155 L HN -0.000 nan 8.230 nan 0.000 0.432 156 I N -1.033 119.547 120.570 0.017 0.000 2.127 156 I HA -0.350 3.820 4.170 0.001 0.000 0.241 156 I C 2.545 178.693 176.117 0.052 0.000 1.075 156 I CA 1.969 63.229 61.300 -0.066 0.000 1.334 156 I CB -0.820 36.980 38.000 -0.333 0.000 1.040 156 I HN 0.434 nan 8.210 nan 0.000 0.405 157 T N 0.901 115.472 114.554 0.029 0.000 2.746 157 T HA -0.163 4.187 4.350 0.001 0.000 0.267 157 T C 1.898 176.707 174.700 0.182 0.000 1.039 157 T CA 1.496 63.679 62.100 0.137 0.000 1.142 157 T CB -0.319 68.590 68.868 0.069 0.000 0.866 157 T HN 0.235 nan 8.240 nan 0.000 0.444 158 I N 0.637 121.204 120.570 -0.005 0.000 2.226 158 I HA -0.094 4.076 4.170 0.001 0.000 0.245 158 I C 2.819 178.922 176.117 -0.023 0.000 1.100 158 I CA 1.341 62.470 61.300 -0.284 0.000 1.374 158 I CB -0.335 37.338 38.000 -0.545 0.000 1.057 158 I HN 0.293 nan 8.210 nan 0.000 0.413 159 E N 0.401 120.689 120.200 0.147 0.000 2.268 159 E HA -0.247 4.103 4.350 0.001 0.000 0.195 159 E C 1.884 178.617 176.600 0.221 0.000 0.995 159 E CA 0.888 57.428 56.400 0.233 0.000 0.836 159 E CB -0.043 29.872 29.700 0.358 0.000 0.763 159 E HN 0.573 nan 8.360 nan 0.000 0.491 160 E N -0.832 119.540 120.200 0.287 0.000 2.170 160 E HA -0.111 4.240 4.350 0.001 0.000 0.191 160 E C 1.033 177.605 176.600 -0.047 0.000 0.981 160 E CA 0.531 57.031 56.400 0.166 0.000 0.830 160 E CB 0.177 30.047 29.700 0.283 0.000 0.775 160 E HN 0.217 nan 8.360 nan 0.000 0.470 161 Y N 1.021 121.372 120.300 0.085 0.000 2.498 161 Y HA 0.129 4.680 4.550 0.001 0.000 0.259 161 Y C 0.378 176.431 175.900 0.254 0.000 1.086 161 Y CA -0.129 57.998 58.100 0.045 0.000 1.287 161 Y CB 0.298 38.558 38.460 -0.333 0.000 1.146 161 Y HN -0.123 nan 8.280 nan 0.000 0.523 162 K N 0.905 121.621 120.400 0.527 0.000 2.561 162 K HA -0.078 4.242 4.320 0.001 0.000 0.280 162 K C 0.225 176.994 176.600 0.281 0.000 0.975 162 K CA 0.309 56.897 56.287 0.501 0.000 1.024 162 K CB 0.681 33.342 32.500 0.268 0.000 0.883 162 K HN -0.104 nan 8.250 nan 0.000 0.496 163 K N 0.701 121.246 120.400 0.243 0.000 2.352 163 K HA 0.046 4.366 4.320 0.001 0.000 0.194 163 K C -0.007 176.651 176.600 0.096 0.000 1.038 163 K CA 0.764 57.136 56.287 0.142 0.000 1.023 163 K CB 0.644 33.209 32.500 0.108 0.000 0.840 163 K HN 0.950 nan 8.250 nan 0.000 0.519 164 T N -4.399 110.216 114.554 0.101 0.000 2.907 164 T HA 0.649 4.999 4.350 0.001 0.000 0.290 164 T C 1.045 175.785 174.700 0.066 0.000 1.066 164 T CA -0.486 61.657 62.100 0.071 0.000 1.012 164 T CB 1.773 70.679 68.868 0.063 0.000 1.184 164 T HN -0.130 nan 8.240 nan 0.000 0.522 165 A N 0.786 123.644 122.820 0.063 0.000 1.873 165 A HA 0.102 4.422 4.320 0.001 0.000 0.215 165 A C 1.366 179.008 177.584 0.096 0.000 1.186 165 A CA 0.759 52.843 52.037 0.079 0.000 0.616 165 A CB -0.450 18.594 19.000 0.074 0.000 0.823 165 A HN 0.773 nan 8.150 nan 0.000 0.442 166 R N 0.317 120.865 120.500 0.081 0.000 2.724 166 R HA 0.286 4.626 4.340 0.001 0.000 0.284 166 R C -2.797 173.526 176.300 0.039 0.000 1.481 166 R CA -1.747 54.414 56.100 0.102 0.000 1.652 166 R CB 0.795 31.175 30.300 0.134 0.000 1.175 166 R HN 0.372 nan 8.270 nan 0.000 0.613 167 P HA -0.044 nan 4.420 nan 0.000 0.271 167 P C -0.838 176.498 177.300 0.061 0.000 1.244 167 P CA -0.297 62.814 63.100 0.017 0.000 0.793 167 P CB 0.972 32.721 31.700 0.081 0.000 0.984 168 K N 1.072 121.555 120.400 0.137 0.000 2.264 168 K HA 0.342 4.663 4.320 0.001 0.000 0.277 168 K C -1.106 175.634 176.600 0.233 0.000 1.067 168 K CA -0.610 55.775 56.287 0.164 0.000 0.900 168 K CB 0.275 32.849 32.500 0.124 0.000 1.124 168 K HN 0.159 nan 8.250 nan 0.000 0.469 169 V N 5.251 125.338 119.914 0.287 0.000 2.347 169 V HA 0.263 4.383 4.120 0.001 0.000 0.280 169 V C -0.352 176.005 176.094 0.438 0.000 1.021 169 V CA -0.913 61.617 62.300 0.383 0.000 0.847 169 V CB 1.436 33.477 31.823 0.363 0.000 0.990 169 V HN 0.476 nan 8.190 nan 0.000 0.444 170 V N 6.338 126.435 119.914 0.306 0.000 2.417 170 V HA 0.453 4.573 4.120 0.001 0.000 0.291 170 V C 0.003 176.281 176.094 0.306 0.000 1.024 170 V CA -0.432 61.992 62.300 0.207 0.000 0.861 170 V CB 1.656 33.444 31.823 -0.059 0.000 0.985 170 V HN 0.924 nan 8.190 nan 0.000 0.436 171 M N 4.786 124.639 119.600 0.422 0.000 2.129 171 M HA 0.501 4.981 4.480 0.001 0.000 0.348 171 M C -0.319 176.250 176.300 0.447 0.000 1.116 171 M CA 0.150 55.740 55.300 0.484 0.000 1.022 171 M CB 1.279 34.289 32.600 0.684 0.000 1.599 171 M HN 0.737 nan 8.290 nan 0.000 0.449 172 T N 4.499 119.323 114.554 0.449 0.000 2.856 172 T HA 0.402 4.752 4.350 0.001 0.000 0.283 172 T C -1.211 173.802 174.700 0.522 0.000 1.008 172 T CA -0.472 61.977 62.100 0.582 0.000 0.997 172 T CB 0.762 70.075 68.868 0.741 0.000 0.992 172 T HN 0.789 nan 8.240 nan 0.000 0.454 173 W N 4.122 125.527 121.300 0.176 0.000 2.086 173 W HA 0.611 5.272 4.660 0.000 0.000 0.355 173 W C -0.572 175.879 176.519 -0.113 0.000 1.313 173 W CA 0.169 57.289 57.345 -0.375 0.000 1.358 173 W CB 0.434 29.246 29.460 -1.081 0.000 1.166 173 W HN 0.857 nan 8.180 nan 0.000 0.630 174 A N 4.184 126.348 122.820 -1.094 0.000 2.612 174 A HA 0.546 4.866 4.320 0.001 0.000 0.293 174 A C -2.817 173.727 177.584 -1.734 0.000 1.075 174 A CA -1.497 50.050 52.037 -0.816 0.000 0.680 174 A CB 1.321 20.157 19.000 -0.275 0.000 1.279 174 A HN 0.432 nan 8.150 nan 0.000 0.411 175 P HA 0.280 nan 4.420 nan 0.000 0.275 175 P C -1.113 175.985 177.300 -0.337 0.000 1.228 175 P CA 0.497 63.222 63.100 -0.625 0.000 0.786 175 P CB 0.761 32.389 31.700 -0.119 0.000 0.927 176 H N 3.442 122.338 119.070 -0.291 0.000 3.038 176 H HA 0.229 4.785 4.556 0.000 0.000 0.362 176 H C -2.029 173.271 175.328 -0.046 0.000 1.167 176 H CA -1.685 54.267 56.048 -0.159 0.000 1.197 176 H CB 2.581 32.233 29.762 -0.182 0.000 1.840 176 H HN 0.168 nan 8.280 nan 0.000 0.540 177 P HA -0.005 nan 4.420 nan 0.000 0.221 177 P C -0.001 177.399 177.300 0.166 0.000 1.150 177 P CA 0.768 63.868 63.100 -0.001 0.000 0.800 177 P CB 1.159 32.789 31.700 -0.116 0.000 0.787 178 R N 0.122 120.870 120.500 0.414 0.000 2.873 178 R HA 0.480 4.820 4.340 0.001 0.000 0.264 178 R C -2.476 173.959 176.300 0.225 0.000 1.026 178 R CA -2.445 53.830 56.100 0.291 0.000 1.002 178 R CB 1.086 31.552 30.300 0.275 0.000 1.174 178 R HN -0.027 nan 8.270 nan 0.000 0.488 179 P HA 0.155 nan 4.420 nan 0.000 0.281 179 P C -0.859 176.580 177.300 0.232 0.000 1.286 179 P CA 0.113 63.298 63.100 0.141 0.000 0.772 179 P CB 0.609 32.346 31.700 0.060 0.000 0.862 180 L N 6.119 127.436 121.223 0.157 0.000 2.344 180 L HA 0.527 4.867 4.340 0.001 0.000 0.272 180 L C -2.158 174.919 176.870 0.344 0.000 1.035 180 L CA -2.885 52.029 54.840 0.123 0.000 0.807 180 L CB 1.399 43.372 42.059 -0.143 0.000 1.237 180 L HN 0.118 nan 8.230 nan 0.000 0.442 181 P HA 0.022 nan 4.420 nan 0.000 0.272 181 P C -0.594 176.805 177.300 0.165 0.000 1.230 181 P CA -0.385 62.764 63.100 0.081 0.000 0.788 181 P CB 0.384 31.892 31.700 -0.319 0.000 0.949 182 Q N 0.857 120.776 119.800 0.198 0.000 2.222 182 Q HA 0.184 4.524 4.340 0.001 0.000 0.206 182 Q C 1.147 177.034 176.000 -0.188 0.000 0.877 182 Q CA 0.043 55.867 55.803 0.035 0.000 0.958 182 Q CB -0.421 28.342 28.738 0.041 0.000 1.075 182 Q HN 0.394 nan 8.270 nan 0.000 0.483 183 A N 1.309 124.018 122.820 -0.186 0.000 1.858 183 A HA -0.119 4.201 4.320 0.001 0.000 0.216 183 A C 2.240 179.707 177.584 -0.196 0.000 1.190 183 A CA 1.696 53.580 52.037 -0.255 0.000 0.617 183 A CB -0.752 18.102 19.000 -0.242 0.000 0.827 183 A HN 0.215 nan 8.150 nan 0.000 0.443 184 V N 0.584 120.435 119.914 -0.105 0.000 2.295 184 V HA -0.169 3.951 4.120 0.001 0.000 0.246 184 V C -0.081 175.999 176.094 -0.023 0.000 1.049 184 V CA 2.543 64.827 62.300 -0.026 0.000 1.024 184 V CB -1.642 30.171 31.823 -0.015 0.000 0.648 184 V HN 0.380 nan 8.190 nan 0.000 0.447 185 P HA -0.100 nan 4.420 nan 0.000 0.214 185 P C 1.330 178.504 177.300 -0.209 0.000 1.163 185 P CA 1.419 64.413 63.100 -0.177 0.000 0.883 185 P CB -0.136 31.169 31.700 -0.659 0.000 0.788 186 N N -0.807 117.634 118.700 -0.432 0.000 2.018 186 N HA -0.165 4.576 4.740 0.001 0.000 0.196 186 N C 1.943 177.197 175.510 -0.428 0.000 1.043 186 N CA 1.747 54.366 53.050 -0.719 0.000 0.856 186 N CB -1.393 36.157 38.487 -1.561 0.000 1.042 186 N HN 0.053 nan 8.380 nan 0.000 0.423 187 S N -0.374 115.141 115.700 -0.309 0.000 2.400 187 S HA -0.110 4.360 4.470 0.001 0.000 0.232 187 S C 1.794 176.447 174.600 0.089 0.000 1.025 187 S CA 0.703 58.886 58.200 -0.028 0.000 0.993 187 S CB -0.394 62.796 63.200 -0.016 0.000 0.808 187 S HN 0.329 nan 8.310 nan 0.000 0.478 188 F N 2.193 122.058 119.950 -0.142 0.000 2.113 188 F HA 0.127 4.655 4.527 0.000 0.000 0.297 188 F C 2.360 178.042 175.800 -0.197 0.000 1.103 188 F CA 1.029 58.883 58.000 -0.243 0.000 1.248 188 F CB -1.102 37.692 39.000 -0.343 0.000 0.999 188 F HN 0.248 nan 8.300 nan 0.000 0.475 189 A N 0.077 122.921 122.820 0.039 0.000 1.873 189 A HA -0.319 4.002 4.320 0.001 0.000 0.218 189 A C 2.244 179.782 177.584 -0.077 0.000 1.193 189 A CA 2.117 54.212 52.037 0.096 0.000 0.629 189 A CB -1.284 17.899 19.000 0.306 0.000 0.826 189 A HN 0.580 nan 8.150 nan 0.000 0.447 190 E N -1.485 118.746 120.200 0.050 0.000 2.070 190 E HA -0.268 4.083 4.350 0.001 0.000 0.197 190 E C 1.814 178.310 176.600 -0.173 0.000 1.004 190 E CA 1.741 58.154 56.400 0.021 0.000 0.805 190 E CB -0.272 29.528 29.700 0.167 0.000 0.744 190 E HN 0.770 nan 8.360 nan 0.000 0.451 191 W N -0.022 121.069 121.300 -0.348 0.000 2.379 191 W HA -0.118 4.543 4.660 0.000 0.000 0.307 191 W C 2.419 178.578 176.519 -0.600 0.000 1.200 191 W CA 0.665 57.755 57.345 -0.425 0.000 1.297 191 W CB -0.357 28.862 29.460 -0.402 0.000 1.140 191 W HN 0.188 nan 8.180 nan 0.000 0.507 192 M N 0.059 119.247 119.600 -0.688 0.000 2.117 192 M HA -0.179 4.301 4.480 0.001 0.000 0.262 192 M C 1.522 177.449 176.300 -0.622 0.000 1.065 192 M CA 1.357 56.096 55.300 -0.934 0.000 1.114 192 M CB -1.907 29.609 32.600 -1.806 0.000 1.361 192 M HN 0.031 nan 8.290 nan 0.000 0.408 193 N N 0.691 119.120 118.700 -0.452 0.000 2.430 193 N HA -0.053 4.687 4.740 0.001 0.000 0.186 193 N C 1.431 176.812 175.510 -0.214 0.000 1.032 193 N CA 1.295 54.235 53.050 -0.183 0.000 0.893 193 N CB -0.145 38.307 38.487 -0.059 0.000 0.957 193 N HN 0.403 nan 8.380 nan 0.000 0.442 194 A N -0.135 122.499 122.820 -0.310 0.000 2.218 194 A HA 0.048 4.368 4.320 0.001 0.000 0.209 194 A C 1.303 178.698 177.584 -0.315 0.000 1.168 194 A CA 0.556 52.404 52.037 -0.314 0.000 0.804 194 A CB -0.215 18.535 19.000 -0.417 0.000 0.834 194 A HN 0.373 nan 8.150 nan 0.000 0.482 195 T N -2.358 111.961 114.554 -0.392 0.000 2.893 195 T HA 0.375 4.725 4.350 0.001 0.000 0.279 195 T C 0.154 174.691 174.700 -0.272 0.000 0.991 195 T CA 0.044 61.862 62.100 -0.470 0.000 0.950 195 T CB 1.040 69.263 68.868 -1.076 0.000 1.223 195 T HN 0.229 nan 8.240 nan 0.000 0.585 196 D N -1.260 119.035 120.400 -0.175 0.000 2.388 196 D HA 0.064 4.705 4.640 0.001 0.000 0.221 196 D C -0.084 176.331 176.300 0.193 0.000 1.133 196 D CA -0.442 53.569 54.000 0.018 0.000 0.831 196 D CB -0.484 40.343 40.800 0.046 0.000 0.962 196 D HN 0.665 nan 8.370 nan 0.000 0.502 197 Y N 1.087 121.380 120.300 -0.011 0.000 2.357 197 Y HA 0.085 4.635 4.550 0.001 0.000 0.340 197 Y C 1.170 177.119 175.900 0.081 0.000 1.260 197 Y CA -0.850 57.264 58.100 0.023 0.000 1.425 197 Y CB 1.031 39.473 38.460 -0.030 0.000 1.326 197 Y HN -0.079 nan 8.280 nan 0.000 0.580 198 E N 2.954 123.317 120.200 0.272 0.000 1.941 198 E HA 0.081 4.432 4.350 0.001 0.000 0.275 198 E C -1.662 175.122 176.600 0.307 0.000 1.113 198 E CA -0.405 56.128 56.400 0.222 0.000 0.878 198 E CB 0.114 29.907 29.700 0.155 0.000 1.070 198 E HN 0.353 nan 8.360 nan 0.000 0.399 199 F N 5.125 125.141 119.950 0.110 0.000 2.410 199 F HA 0.386 4.913 4.527 0.000 0.000 0.349 199 F C -1.115 174.748 175.800 0.105 0.000 1.117 199 F CA -0.858 57.206 58.000 0.106 0.000 1.104 199 F CB 1.003 40.038 39.000 0.058 0.000 1.122 199 F HN 0.101 nan 8.300 nan 0.000 0.483 200 V N 7.482 127.230 119.914 -0.276 0.000 2.709 200 V HA 0.466 4.586 4.120 0.001 0.000 0.308 200 V C -0.269 175.569 176.094 -0.426 0.000 1.062 200 V CA -0.868 61.245 62.300 -0.312 0.000 0.901 200 V CB 2.038 33.834 31.823 -0.046 0.000 1.003 200 V HN 0.580 nan 8.190 nan 0.000 0.425 201 I N 2.887 123.259 120.570 -0.331 0.000 2.378 201 I HA 0.529 4.700 4.170 0.001 0.000 0.291 201 I C -0.161 176.012 176.117 0.094 0.000 0.992 201 I CA -0.226 61.034 61.300 -0.067 0.000 1.154 201 I CB 2.116 40.100 38.000 -0.026 0.000 1.315 201 I HN 0.606 nan 8.210 nan 0.000 0.448 202 T N 6.019 120.743 114.554 0.284 0.000 2.841 202 T HA 0.537 4.887 4.350 0.001 0.000 0.285 202 T C -0.989 173.985 174.700 0.456 0.000 0.991 202 T CA -0.422 61.860 62.100 0.302 0.000 0.966 202 T CB 0.321 69.455 68.868 0.442 0.000 0.962 202 T HN 0.810 nan 8.240 nan 0.000 0.438 203 H N 2.027 121.206 119.070 0.183 0.000 3.014 203 H HA 0.521 5.078 4.556 0.001 0.000 0.337 203 H C -3.459 171.595 175.328 -0.456 0.000 1.320 203 H CA -2.126 53.706 56.048 -0.360 0.000 1.128 203 H CB 0.581 30.211 29.762 -0.220 0.000 1.862 203 H HN 0.299 nan 8.280 nan 0.000 0.536 204 P HA 0.006 nan 4.420 nan 0.000 0.270 204 P C 0.042 177.432 177.300 0.150 0.000 1.223 204 P CA -0.119 62.783 63.100 -0.330 0.000 0.785 204 P CB 0.649 31.899 31.700 -0.750 0.000 0.923 205 E N 0.909 121.250 120.200 0.234 0.000 2.465 205 E HA 0.134 4.484 4.350 0.001 0.000 0.260 205 E C 1.279 177.933 176.600 0.090 0.000 0.980 205 E CA 1.488 58.008 56.400 0.199 0.000 0.927 205 E CB -0.109 29.576 29.700 -0.024 0.000 0.934 205 E HN 0.821 nan 8.360 nan 0.000 0.459 206 G N 3.326 112.210 108.800 0.140 0.000 2.213 206 G HA2 -0.304 3.657 3.960 0.001 0.000 0.226 206 G HA3 -0.304 3.657 3.960 0.001 0.000 0.226 206 G C 0.413 175.240 174.900 -0.122 0.000 0.992 206 G CA -0.172 44.896 45.100 -0.054 0.000 0.632 206 G HN 0.572 nan 8.290 nan 0.000 0.511 207 Y N 2.642 122.972 120.300 0.051 0.000 2.625 207 Y HA 0.308 4.858 4.550 0.001 0.000 0.285 207 Y C 0.910 176.768 175.900 -0.070 0.000 1.168 207 Y CA -0.131 57.934 58.100 -0.058 0.000 1.250 207 Y CB 0.397 38.543 38.460 -0.524 0.000 1.130 207 Y HN 0.293 nan 8.280 nan 0.000 0.526 208 E N 0.998 121.337 120.200 0.231 0.000 2.413 208 E HA 0.029 4.380 4.350 0.001 0.000 0.263 208 E C -0.219 176.504 176.600 0.206 0.000 1.015 208 E CA 0.109 56.630 56.400 0.203 0.000 0.916 208 E CB 1.359 31.273 29.700 0.357 0.000 0.947 208 E HN 0.387 nan 8.360 nan 0.000 0.440 209 L N 1.216 122.461 121.223 0.036 0.000 2.454 209 L HA 0.143 4.483 4.340 0.001 0.000 0.256 209 L C 0.955 177.716 176.870 -0.182 0.000 1.136 209 L CA -0.858 53.889 54.840 -0.155 0.000 0.804 209 L CB 0.338 42.242 42.059 -0.259 0.000 1.181 209 L HN 0.497 nan 8.230 nan 0.000 0.469 210 D N 0.960 121.038 120.400 -0.536 0.000 2.493 210 D HA -0.011 4.630 4.640 0.001 0.000 0.240 210 D C -1.786 174.510 176.300 -0.007 0.000 1.142 210 D CA -1.214 52.598 54.000 -0.314 0.000 0.872 210 D CB 1.531 42.214 40.800 -0.194 0.000 1.173 210 D HN 0.171 nan 8.370 nan 0.000 0.467 211 P HA -0.177 nan 4.420 nan 0.000 0.216 211 P C 1.127 178.408 177.300 -0.030 0.000 1.150 211 P CA 1.907 65.025 63.100 0.030 0.000 0.843 211 P CB 0.004 31.728 31.700 0.039 0.000 0.787 212 K N -1.465 118.861 120.400 -0.123 0.000 2.360 212 K HA -0.100 4.220 4.320 0.001 0.000 0.201 212 K C 1.417 177.801 176.600 -0.361 0.000 1.046 212 K CA 1.418 57.542 56.287 -0.272 0.000 0.945 212 K CB -0.789 31.472 32.500 -0.399 0.000 0.750 212 K HN 0.163 nan 8.250 nan 0.000 0.464 213 F N 0.381 120.315 119.950 -0.027 0.000 2.437 213 F HA 0.044 4.571 4.527 0.000 0.000 0.288 213 F C 2.161 177.963 175.800 0.003 0.000 1.085 213 F CA -0.183 57.799 58.000 -0.030 0.000 1.430 213 F CB 0.196 39.161 39.000 -0.057 0.000 1.120 213 F HN -0.245 nan 8.300 nan 0.000 0.556 214 V N 0.143 120.160 119.914 0.172 0.000 2.332 214 V HA -0.122 3.999 4.120 0.001 0.000 0.248 214 V C 1.893 178.059 176.094 0.120 0.000 1.055 214 V CA 1.469 63.851 62.300 0.137 0.000 1.038 214 V CB -1.413 30.470 31.823 0.100 0.000 0.651 214 V HN 0.597 nan 8.190 nan 0.000 0.450 215 G N 1.121 109.962 108.800 0.068 0.000 2.574 215 G HA2 -0.398 3.562 3.960 0.001 0.000 0.286 215 G HA3 -0.398 3.562 3.960 0.001 0.000 0.286 215 G C 0.172 175.103 174.900 0.051 0.000 1.212 215 G CA 0.561 45.686 45.100 0.043 0.000 0.979 215 G HN 0.883 nan 8.290 nan 0.000 0.557 216 N N 0.941 119.673 118.700 0.054 0.000 2.376 216 N HA 0.597 5.337 4.740 0.001 0.000 0.249 216 N C 0.304 175.853 175.510 0.065 0.000 1.140 216 N CA 0.946 54.026 53.050 0.050 0.000 0.870 216 N CB 0.601 39.109 38.487 0.036 0.000 1.124 216 N HN 1.129 nan 8.380 nan 0.000 0.505 217 A N 0.662 123.529 122.820 0.078 0.000 2.401 217 A HA 0.285 4.606 4.320 0.001 0.000 0.259 217 A C 0.479 178.042 177.584 -0.035 0.000 1.103 217 A CA -0.716 51.343 52.037 0.036 0.000 0.789 217 A CB 0.320 19.319 19.000 -0.001 0.000 1.035 217 A HN 0.509 nan 8.150 nan 0.000 0.491 218 R N 2.098 122.564 120.500 -0.056 0.000 2.489 218 R HA 0.328 4.668 4.340 0.001 0.000 0.287 218 R C -1.195 175.053 176.300 -0.086 0.000 1.053 218 R CA 0.060 56.136 56.100 -0.040 0.000 1.036 218 R CB 0.203 30.494 30.300 -0.015 0.000 0.966 218 R HN 0.440 nan 8.270 nan 0.000 0.432 219 V N 4.295 124.175 119.914 -0.057 0.000 2.384 219 V HA 0.208 4.328 4.120 0.001 0.000 0.287 219 V C -0.540 175.453 176.094 -0.168 0.000 1.020 219 V CA -0.583 61.642 62.300 -0.125 0.000 0.850 219 V CB 1.413 33.169 31.823 -0.112 0.000 0.987 219 V HN 0.741 nan 8.190 nan 0.000 0.436 220 E N 3.040 123.130 120.200 -0.184 0.000 2.155 220 E HA 0.398 4.748 4.350 0.001 0.000 0.264 220 E C -0.465 176.057 176.600 -0.131 0.000 0.886 220 E CA -0.411 55.939 56.400 -0.083 0.000 0.752 220 E CB 1.064 30.785 29.700 0.035 0.000 1.133 220 E HN 0.543 nan 8.360 nan 0.000 0.414 221 Y N 1.655 121.989 120.300 0.056 0.000 2.583 221 Y HA 0.079 4.629 4.550 0.000 0.000 0.293 221 Y C 0.695 176.710 175.900 0.191 0.000 1.157 221 Y CA 0.441 58.605 58.100 0.107 0.000 1.315 221 Y CB 0.608 39.103 38.460 0.057 0.000 1.021 221 Y HN 0.429 nan 8.280 nan 0.000 0.536 222 D N 0.658 121.185 120.400 0.211 0.000 2.473 222 D HA 0.016 4.657 4.640 0.001 0.000 0.226 222 D C 0.917 177.215 176.300 -0.004 0.000 1.089 222 D CA -0.039 54.006 54.000 0.074 0.000 0.883 222 D CB 0.799 41.635 40.800 0.059 0.000 1.029 222 D HN 0.299 nan 8.370 nan 0.000 0.517 223 Q N 3.409 123.064 119.800 -0.243 0.000 2.133 223 Q HA -0.216 4.124 4.340 0.001 0.000 0.208 223 Q C 1.564 177.515 176.000 -0.083 0.000 0.991 223 Q CA 1.458 57.110 55.803 -0.251 0.000 0.867 223 Q CB 0.202 28.365 28.738 -0.958 0.000 0.911 223 Q HN 0.533 nan 8.270 nan 0.000 0.417 224 M N 0.074 119.556 119.600 -0.197 0.000 2.213 224 M HA -0.133 4.348 4.480 0.001 0.000 0.263 224 M C 1.860 178.182 176.300 0.036 0.000 1.062 224 M CA 1.453 56.686 55.300 -0.112 0.000 1.105 224 M CB -0.501 32.015 32.600 -0.140 0.000 1.385 224 M HN 0.168 nan 8.290 nan 0.000 0.417 225 K N -0.269 120.159 120.400 0.046 0.000 2.062 225 K HA 0.012 4.333 4.320 0.001 0.000 0.205 225 K C 2.084 178.761 176.600 0.127 0.000 1.051 225 K CA 1.145 57.478 56.287 0.077 0.000 0.941 225 K CB -0.035 32.503 32.500 0.063 0.000 0.719 225 K HN 0.241 nan 8.250 nan 0.000 0.440 226 A N 0.940 123.863 122.820 0.172 0.000 1.877 226 A HA -0.165 4.155 4.320 0.001 0.000 0.216 226 A C 1.875 179.593 177.584 0.223 0.000 1.186 226 A CA 1.362 53.515 52.037 0.194 0.000 0.620 226 A CB -0.768 18.377 19.000 0.242 0.000 0.822 226 A HN 0.202 nan 8.150 nan 0.000 0.443 227 F N 0.521 120.511 119.950 0.067 0.000 2.269 227 F HA -0.036 4.492 4.527 0.000 0.000 0.301 227 F C 1.156 176.991 175.800 0.059 0.000 1.082 227 F CA 0.685 58.730 58.000 0.076 0.000 1.360 227 F CB -0.491 38.541 39.000 0.054 0.000 1.041 227 F HN 0.275 nan 8.300 nan 0.000 0.512 228 E N 0.034 120.359 120.200 0.209 0.000 2.694 228 E HA 0.100 4.450 4.350 0.001 0.000 0.250 228 E C 1.321 177.975 176.600 0.091 0.000 0.963 228 E CA 0.673 57.147 56.400 0.125 0.000 0.949 228 E CB -0.134 29.621 29.700 0.091 0.000 0.911 228 E HN 0.445 nan 8.360 nan 0.000 0.500 229 G N 2.670 111.513 108.800 0.072 0.000 2.180 229 G HA2 -0.362 3.599 3.960 0.001 0.000 0.263 229 G HA3 -0.362 3.599 3.960 0.001 0.000 0.263 229 G C 0.397 175.325 174.900 0.046 0.000 0.989 229 G CA 0.212 45.342 45.100 0.050 0.000 0.692 229 G HN 0.781 nan 8.290 nan 0.000 0.526 230 A N -0.565 122.282 122.820 0.045 0.000 2.425 230 A HA 0.529 4.849 4.320 0.001 0.000 0.242 230 A C 1.146 178.739 177.584 0.014 0.000 1.077 230 A CA 0.807 52.864 52.037 0.033 0.000 0.781 230 A CB 0.374 19.353 19.000 -0.035 0.000 1.020 230 A HN 0.216 nan 8.150 nan 0.000 0.494 231 D N -0.361 120.073 120.400 0.057 0.000 2.380 231 D HA 0.214 4.854 4.640 0.001 0.000 0.212 231 D C -0.758 175.407 176.300 -0.224 0.000 1.021 231 D CA 1.124 55.099 54.000 -0.043 0.000 0.884 231 D CB 0.284 41.141 40.800 0.095 0.000 1.001 231 D HN 0.444 nan 8.370 nan 0.000 0.506 232 F N 0.608 120.614 119.950 0.093 0.000 2.581 232 F HA 0.379 4.906 4.527 0.001 0.000 0.311 232 F C -0.418 175.422 175.800 0.067 0.000 1.113 232 F CA -0.951 57.126 58.000 0.129 0.000 0.935 232 F CB 2.266 41.355 39.000 0.148 0.000 1.232 232 F HN -0.336 nan 8.300 nan 0.000 0.445 233 I N 3.216 123.913 120.570 0.212 0.000 2.389 233 I HA 0.185 4.355 4.170 0.001 0.000 0.288 233 I C -1.282 174.866 176.117 0.050 0.000 0.999 233 I CA -0.880 60.462 61.300 0.070 0.000 1.129 233 I CB 1.463 39.519 38.000 0.093 0.000 1.288 233 I HN 0.560 nan 8.210 nan 0.000 0.444 234 Y N 6.224 126.466 120.300 -0.097 0.000 2.587 234 Y HA 0.668 5.219 4.550 0.000 0.000 0.328 234 Y C 0.132 175.922 175.900 -0.184 0.000 0.980 234 Y CA -0.722 57.184 58.100 -0.324 0.000 1.272 234 Y CB 1.118 39.166 38.460 -0.687 0.000 1.094 234 Y HN 0.643 nan 8.280 nan 0.000 0.503 235 A N 5.044 127.681 122.820 -0.305 0.000 2.310 235 A HA 0.767 5.087 4.320 0.001 0.000 0.299 235 A C -0.845 176.591 177.584 -0.246 0.000 1.147 235 A CA -0.505 51.534 52.037 0.003 0.000 0.818 235 A CB 0.757 19.991 19.000 0.390 0.000 1.096 235 A HN 0.599 nan 8.150 nan 0.000 0.495 236 K N 1.728 122.088 120.400 -0.066 0.000 2.580 236 K HA 0.167 4.487 4.320 0.001 0.000 0.258 236 K C -1.327 175.264 176.600 -0.014 0.000 0.936 236 K CA -0.344 55.867 56.287 -0.128 0.000 0.852 236 K CB 0.972 33.325 32.500 -0.243 0.000 1.329 236 K HN 0.805 nan 8.250 nan 0.000 0.430 237 N N 3.247 121.857 118.700 -0.150 0.000 2.515 237 N HA 0.570 5.311 4.740 0.001 0.000 0.279 237 N C -1.221 174.283 175.510 -0.011 0.000 1.164 237 N CA -0.121 52.661 53.050 -0.446 0.000 0.982 237 N CB 0.740 38.915 38.487 -0.521 0.000 1.170 237 N HN 0.595 nan 8.380 nan 0.000 0.474 238 W N 1.154 122.396 121.300 -0.096 0.000 3.573 238 W HA 0.689 5.349 4.660 0.000 0.000 0.306 238 W C -1.333 175.367 176.519 0.301 0.000 1.227 238 W CA -1.046 56.361 57.345 0.103 0.000 1.212 238 W CB 0.034 29.579 29.460 0.141 0.000 1.331 238 W HN 0.583 nan 8.180 nan 0.000 0.524 239 A N 2.640 125.740 122.820 0.467 0.000 2.386 239 A HA 0.671 4.991 4.320 0.001 0.000 0.246 239 A C 0.775 178.670 177.584 0.519 0.000 1.089 239 A CA 0.034 52.305 52.037 0.389 0.000 0.790 239 A CB -0.235 18.777 19.000 0.020 0.000 1.042 239 A HN 1.659 nan 8.150 nan 0.000 0.497 240 A N -0.715 122.270 122.820 0.275 0.000 2.492 240 A HA 0.344 4.665 4.320 0.001 0.000 0.236 240 A C 0.384 178.125 177.584 0.263 0.000 1.078 240 A CA 1.157 53.260 52.037 0.110 0.000 0.773 240 A CB -0.142 18.719 19.000 -0.232 0.000 1.023 240 A HN 1.651 nan 8.150 nan 0.000 0.504 241 Y N 0.762 121.180 120.300 0.196 0.000 2.723 241 Y HA 0.343 4.894 4.550 0.001 0.000 0.272 241 Y C 0.429 176.437 175.900 0.180 0.000 1.142 241 Y CA -0.114 58.162 58.100 0.293 0.000 1.217 241 Y CB -0.106 38.527 38.460 0.288 0.000 1.391 241 Y HN 0.465 nan 8.280 nan 0.000 0.479 242 L N 1.624 122.796 121.223 -0.086 0.000 2.483 242 L HA 0.191 4.531 4.340 0.001 0.000 0.275 242 L C 1.646 178.407 176.870 -0.182 0.000 1.220 242 L CA 0.603 55.321 54.840 -0.203 0.000 0.833 242 L CB -0.473 41.576 42.059 -0.016 0.000 1.102 242 L HN 0.617 nan 8.230 nan 0.000 0.490 243 G N 2.021 110.708 108.800 -0.190 0.000 2.667 243 G HA2 -0.385 3.575 3.960 0.001 0.000 0.379 243 G HA3 -0.385 3.575 3.960 0.001 0.000 0.379 243 G C 0.607 175.452 174.900 -0.091 0.000 1.236 243 G CA 0.798 45.821 45.100 -0.128 0.000 0.946 243 G HN 0.861 nan 8.290 nan 0.000 0.573 244 D N 1.622 121.985 120.400 -0.063 0.000 2.363 244 D HA -0.002 4.639 4.640 0.001 0.000 0.226 244 D C 1.274 177.550 176.300 -0.040 0.000 1.020 244 D CA 0.458 54.433 54.000 -0.041 0.000 0.892 244 D CB -0.100 40.677 40.800 -0.038 0.000 0.900 244 D HN 0.304 nan 8.370 nan 0.000 0.531 245 N N 0.483 119.148 118.700 -0.057 0.000 2.273 245 N HA -0.053 4.687 4.740 0.001 0.000 0.231 245 N C -0.215 175.249 175.510 -0.077 0.000 1.134 245 N CA -0.297 52.703 53.050 -0.084 0.000 0.856 245 N CB 0.200 38.609 38.487 -0.130 0.000 1.068 245 N HN 0.201 nan 8.380 nan 0.000 0.510 246 Y N 1.723 121.931 120.300 -0.153 0.000 2.650 246 Y HA 0.226 4.776 4.550 0.000 0.000 0.331 246 Y C 1.436 177.172 175.900 -0.274 0.000 1.165 246 Y CA 0.584 58.594 58.100 -0.150 0.000 1.473 246 Y CB -0.001 38.401 38.460 -0.096 0.000 1.224 246 Y HN 0.405 nan 8.280 nan 0.000 0.533 247 G N 4.356 112.448 108.800 -1.179 0.000 2.176 247 G HA2 -0.204 3.756 3.960 0.001 0.000 0.252 247 G HA3 -0.204 3.756 3.960 0.001 0.000 0.252 247 G C -0.217 174.192 174.900 -0.818 0.000 1.024 247 G CA 0.127 44.101 45.100 -1.877 0.000 0.755 247 G HN 0.610 nan 8.290 nan 0.000 0.507 248 Q N -0.771 118.778 119.800 -0.418 0.000 2.297 248 Q HA 0.656 4.996 4.340 0.001 0.000 0.268 248 Q C 0.422 176.379 176.000 -0.072 0.000 1.045 248 Q CA -0.785 54.901 55.803 -0.196 0.000 0.861 248 Q CB 1.855 30.503 28.738 -0.150 0.000 1.344 248 Q HN 0.402 nan 8.270 nan 0.000 0.452 249 I N 2.513 123.085 120.570 0.003 0.000 2.315 249 I HA 0.113 4.284 4.170 0.001 0.000 0.291 249 I C 1.171 177.320 176.117 0.054 0.000 1.006 249 I CA -0.153 61.222 61.300 0.125 0.000 1.265 249 I CB 0.829 38.911 38.000 0.138 0.000 1.387 249 I HN 0.424 nan 8.210 nan 0.000 0.475 250 L N 4.405 125.644 121.223 0.026 0.000 2.249 250 L HA 0.098 4.438 4.340 0.001 0.000 0.207 250 L C 0.925 177.810 176.870 0.025 0.000 1.090 250 L CA 0.569 55.332 54.840 -0.128 0.000 0.802 250 L CB -0.104 41.642 42.059 -0.522 0.000 0.947 250 L HN 0.768 nan 8.230 nan 0.000 0.453 251 S N -1.397 114.421 115.700 0.196 0.000 2.636 251 S HA 0.332 4.802 4.470 0.001 0.000 0.268 251 S C -0.242 174.556 174.600 0.331 0.000 1.159 251 S CA 0.020 58.340 58.200 0.200 0.000 0.815 251 S CB 1.707 64.990 63.200 0.138 0.000 1.130 251 S HN 0.059 nan 8.310 nan 0.000 0.471 252 T N -1.250 113.462 114.554 0.263 0.000 3.571 252 T HA 0.296 4.646 4.350 0.001 0.000 0.292 252 T C -0.522 174.315 174.700 0.229 0.000 0.994 252 T CA -0.277 61.968 62.100 0.242 0.000 0.996 252 T CB -0.213 68.733 68.868 0.131 0.000 1.185 252 T HN 0.648 nan 8.240 nan 0.000 0.482 253 D N 2.179 122.764 120.400 0.310 0.000 2.455 253 D HA -0.008 4.632 4.640 0.001 0.000 0.265 253 D C 1.167 177.666 176.300 0.332 0.000 1.284 253 D CA -0.022 54.163 54.000 0.310 0.000 0.944 253 D CB 0.627 41.659 40.800 0.387 0.000 1.121 253 D HN 0.341 nan 8.370 nan 0.000 0.525 254 R N 3.189 123.805 120.500 0.195 0.000 2.339 254 R HA -0.012 4.328 4.340 0.001 0.000 0.199 254 R C 0.981 177.361 176.300 0.132 0.000 1.018 254 R CA 0.043 56.225 56.100 0.137 0.000 1.036 254 R CB 0.044 30.381 30.300 0.063 0.000 0.899 254 R HN 0.432 nan 8.270 nan 0.000 0.473 255 N N -0.235 118.572 118.700 0.178 0.000 2.396 255 N HA -0.132 4.608 4.740 0.001 0.000 0.180 255 N C 0.783 176.283 175.510 -0.016 0.000 1.028 255 N CA 0.942 54.019 53.050 0.046 0.000 0.893 255 N CB 0.036 38.526 38.487 0.006 0.000 0.967 255 N HN 0.334 nan 8.380 nan 0.000 0.440 256 W N 1.229 122.574 121.300 0.075 0.000 3.003 256 W HA 0.161 4.822 4.660 0.001 0.000 0.257 256 W C 0.566 177.094 176.519 0.015 0.000 1.308 256 W CA -0.036 57.365 57.345 0.094 0.000 1.529 256 W CB -0.530 29.108 29.460 0.298 0.000 1.115 256 W HN -0.285 nan 8.180 nan 0.000 0.659 257 T N 1.817 116.469 114.554 0.163 0.000 2.905 257 T HA 0.037 4.388 4.350 0.001 0.000 0.299 257 T C 0.379 175.084 174.700 0.009 0.000 1.024 257 T CA 0.080 62.211 62.100 0.052 0.000 1.151 257 T CB 0.787 69.655 68.868 -0.001 0.000 0.987 257 T HN -0.386 nan 8.240 nan 0.000 0.535 258 V N 4.794 124.723 119.914 0.025 0.000 2.390 258 V HA 0.402 4.523 4.120 0.001 0.000 0.260 258 V C 1.084 177.118 176.094 -0.099 0.000 1.043 258 V CA -0.018 62.282 62.300 -0.001 0.000 1.047 258 V CB -0.173 31.739 31.823 0.149 0.000 1.066 258 V HN 1.032 nan 8.190 nan 0.000 0.481 259 G N 2.504 111.234 108.800 -0.116 0.000 2.932 259 G HA2 0.349 4.309 3.960 0.001 0.000 0.283 259 G HA3 0.349 4.309 3.960 0.001 0.000 0.283 259 G C 0.464 175.302 174.900 -0.102 0.000 1.336 259 G CA -0.285 44.746 45.100 -0.116 0.000 1.056 259 G HN 0.487 nan 8.290 nan 0.000 0.522 260 D N -0.808 119.540 120.400 -0.086 0.000 2.221 260 D HA -0.122 4.518 4.640 0.001 0.000 0.204 260 D C 2.232 178.493 176.300 -0.065 0.000 0.982 260 D CA 0.734 54.696 54.000 -0.063 0.000 0.857 260 D CB 0.032 40.798 40.800 -0.055 0.000 0.934 260 D HN 0.451 nan 8.370 nan 0.000 0.475 261 R N -0.175 120.272 120.500 -0.089 0.000 2.080 261 R HA -0.215 4.125 4.340 0.001 0.000 0.236 261 R C 2.124 178.345 176.300 -0.131 0.000 1.137 261 R CA 1.853 57.892 56.100 -0.103 0.000 0.943 261 R CB -0.041 30.186 30.300 -0.121 0.000 0.846 261 R HN 0.149 nan 8.270 nan 0.000 0.431 262 Q N -0.511 119.161 119.800 -0.214 0.000 2.083 262 Q HA -0.029 4.312 4.340 0.001 0.000 0.198 262 Q C 2.114 178.088 176.000 -0.045 0.000 0.969 262 Q CA 1.382 56.973 55.803 -0.354 0.000 0.838 262 Q CB -0.040 28.149 28.738 -0.914 0.000 0.900 262 Q HN 0.270 nan 8.270 nan 0.000 0.436 263 M N 0.314 119.945 119.600 0.050 0.000 2.149 263 M HA -0.122 4.359 4.480 0.001 0.000 0.261 263 M C 2.190 178.553 176.300 0.104 0.000 1.064 263 M CA 1.691 57.094 55.300 0.171 0.000 1.102 263 M CB -1.314 31.344 32.600 0.098 0.000 1.369 263 M HN 0.324 nan 8.290 nan 0.000 0.408 264 A N -0.096 122.746 122.820 0.037 0.000 1.892 264 A HA -0.121 4.200 4.320 0.001 0.000 0.218 264 A C 2.329 179.934 177.584 0.036 0.000 1.188 264 A CA 1.978 54.026 52.037 0.018 0.000 0.631 264 A CB -1.058 17.937 19.000 -0.008 0.000 0.822 264 A HN 0.322 nan 8.150 nan 0.000 0.447 265 V N 1.009 120.954 119.914 0.052 0.000 3.026 265 V HA -0.103 4.018 4.120 0.001 0.000 0.265 265 V C 1.716 177.871 176.094 0.102 0.000 1.121 265 V CA 1.497 63.837 62.300 0.067 0.000 1.142 265 V CB -1.858 30.005 31.823 0.068 0.000 0.730 265 V HN 0.828 nan 8.190 nan 0.000 0.503 266 T N -2.146 112.484 114.554 0.126 0.000 2.788 266 T HA 0.072 4.422 4.350 0.001 0.000 0.280 266 T C 0.503 175.224 174.700 0.035 0.000 0.984 266 T CA -0.467 61.694 62.100 0.102 0.000 0.972 266 T CB 0.600 69.538 68.868 0.117 0.000 1.039 266 T HN 0.332 nan 8.240 nan 0.000 0.530 267 N N 0.879 119.582 118.700 0.004 0.000 3.091 267 N HA -0.001 4.739 4.740 0.001 0.000 0.301 267 N C 0.334 175.795 175.510 -0.081 0.000 1.325 267 N CA -0.048 52.986 53.050 -0.027 0.000 1.143 267 N CB -0.961 37.513 38.487 -0.022 0.000 1.450 267 N HN 0.845 nan 8.380 nan 0.000 0.542 268 N N 0.088 118.743 118.700 -0.075 0.000 2.758 268 N HA -0.205 4.535 4.740 0.001 0.000 0.248 268 N C -0.500 174.871 175.510 -0.233 0.000 1.076 268 N CA 0.032 53.004 53.050 -0.130 0.000 0.696 268 N CB -0.746 37.651 38.487 -0.150 0.000 0.979 268 N HN 0.447 nan 8.380 nan 0.000 0.550 269 A N 0.729 123.454 122.820 -0.157 0.000 2.483 269 A HA 0.244 4.564 4.320 0.001 0.000 0.238 269 A C -0.052 177.416 177.584 -0.193 0.000 1.070 269 A CA 0.186 52.100 52.037 -0.206 0.000 0.770 269 A CB 0.135 19.097 19.000 -0.064 0.000 1.008 269 A HN 0.389 nan 8.150 nan 0.000 0.497 270 Y N -0.135 119.996 120.300 -0.281 0.000 2.336 270 Y HA 0.328 4.878 4.550 0.001 0.000 0.331 270 Y C 0.123 176.039 175.900 0.027 0.000 1.211 270 Y CA 0.495 58.487 58.100 -0.181 0.000 1.346 270 Y CB 0.732 38.964 38.460 -0.380 0.000 1.271 270 Y HN 0.604 nan 8.280 nan 0.000 0.538 271 F N 4.367 124.410 119.950 0.155 0.000 2.415 271 F HA 0.585 5.113 4.527 0.000 0.000 0.348 271 F C -0.918 174.956 175.800 0.123 0.000 1.119 271 F CA -1.049 57.029 58.000 0.129 0.000 1.069 271 F CB 0.531 39.586 39.000 0.091 0.000 1.124 271 F HN 0.375 nan 8.300 nan 0.000 0.472 272 M N 5.970 125.050 119.600 -0.865 0.000 2.591 272 M HA 0.387 4.867 4.480 0.001 0.000 0.306 272 M C -1.472 174.269 176.300 -0.932 0.000 1.190 272 M CA -0.689 54.252 55.300 -0.599 0.000 0.889 272 M CB 2.341 34.884 32.600 -0.096 0.000 1.728 272 M HN 0.595 nan 8.290 nan 0.000 0.458 273 H N 0.575 119.256 119.070 -0.648 0.000 3.151 273 H HA 0.152 4.708 4.556 0.000 0.000 0.333 273 H C 0.144 175.271 175.328 -0.335 0.000 1.093 273 H CA -0.672 55.019 56.048 -0.594 0.000 1.342 273 H CB 1.724 31.302 29.762 -0.307 0.000 1.983 273 H HN 1.067 nan 8.280 nan 0.000 0.503 274 C N 3.242 122.262 119.300 -0.467 0.000 2.419 274 C HA 0.173 4.633 4.460 0.001 0.000 0.283 274 C C 0.733 175.757 174.990 0.058 0.000 1.373 274 C CA -0.024 58.900 59.018 -0.156 0.000 1.781 274 C CB -1.464 26.154 27.740 -0.203 0.000 1.886 274 C HN 0.652 nan 8.230 nan 0.000 0.520 275 L N -1.285 120.141 121.223 0.338 0.000 0.588 275 L HA -0.079 4.261 4.340 0.001 0.000 0.356 275 L C -2.323 174.652 176.870 0.176 0.000 1.005 275 L CA 0.293 55.275 54.840 0.237 0.000 1.223 275 L CB -1.560 40.568 42.059 0.115 0.000 0.021 275 L HN 0.147 nan 8.230 nan 0.000 0.093 276 P HA 0.414 nan 4.420 nan 0.000 0.269 276 P C -1.085 176.252 177.300 0.062 0.000 1.215 276 P CA -0.295 62.866 63.100 0.101 0.000 0.780 276 P CB 0.683 32.445 31.700 0.103 0.000 0.898 277 V N 2.294 122.163 119.914 -0.075 0.000 2.588 277 V HA 0.425 4.546 4.120 0.001 0.000 0.304 277 V C 0.164 176.177 176.094 -0.135 0.000 1.042 277 V CA -0.838 61.307 62.300 -0.258 0.000 0.877 277 V CB 1.852 33.398 31.823 -0.461 0.000 0.996 277 V HN 0.368 nan 8.190 nan 0.000 0.425 278 R N 3.383 123.816 120.500 -0.112 0.000 2.210 278 R HA 0.404 4.744 4.340 0.001 0.000 0.338 278 R C 0.122 176.347 176.300 -0.124 0.000 1.062 278 R CA -0.422 55.611 56.100 -0.111 0.000 0.902 278 R CB 0.677 30.878 30.300 -0.164 0.000 1.050 278 R HN 0.631 nan 8.270 nan 0.000 0.461 279 R N 2.465 122.901 120.500 -0.107 0.000 2.643 279 R HA -0.011 4.329 4.340 0.001 0.000 0.270 279 R C 0.299 176.540 176.300 -0.098 0.000 1.061 279 R CA -0.195 55.842 56.100 -0.104 0.000 1.107 279 R CB 0.326 30.575 30.300 -0.086 0.000 0.999 279 R HN 0.697 nan 8.270 nan 0.000 0.460 280 N N 0.910 119.550 118.700 -0.099 0.000 2.725 280 N HA -0.216 4.524 4.740 0.001 0.000 0.249 280 N C -0.167 175.293 175.510 -0.082 0.000 1.103 280 N CA 1.160 54.159 53.050 -0.084 0.000 0.707 280 N CB -0.373 38.072 38.487 -0.070 0.000 1.043 280 N HN 0.569 nan 8.380 nan 0.000 0.553 281 M N -1.390 118.152 119.600 -0.096 0.000 2.199 281 M HA 0.236 4.717 4.480 0.001 0.000 0.191 281 M C 1.545 177.785 176.300 -0.100 0.000 1.744 281 M CA 0.307 55.543 55.300 -0.106 0.000 1.005 281 M CB -0.169 32.339 32.600 -0.153 0.000 1.478 281 M HN -0.045 nan 8.290 nan 0.000 0.585 282 I N -0.510 120.002 120.570 -0.098 0.000 2.385 282 I HA 0.124 4.294 4.170 0.001 0.000 0.244 282 I C 0.919 177.022 176.117 -0.024 0.000 1.089 282 I CA 0.849 62.115 61.300 -0.057 0.000 1.410 282 I CB -0.112 37.866 38.000 -0.036 0.000 1.117 282 I HN 0.058 nan 8.210 nan 0.000 0.429 283 V N -0.019 119.839 119.914 -0.092 0.000 2.925 283 V HA 0.378 4.498 4.120 0.001 0.000 0.311 283 V C -0.240 175.740 176.094 -0.191 0.000 1.104 283 V CA -0.444 61.745 62.300 -0.185 0.000 0.954 283 V CB 2.205 33.796 31.823 -0.386 0.000 1.022 283 V HN 0.200 nan 8.190 nan 0.000 0.427 284 T N 4.024 118.457 114.554 -0.201 0.000 2.926 284 T HA 0.092 4.442 4.350 0.001 0.000 0.307 284 T C 0.798 175.403 174.700 -0.159 0.000 1.059 284 T CA 0.204 62.212 62.100 -0.154 0.000 1.122 284 T CB 0.552 69.337 68.868 -0.137 0.000 0.972 284 T HN 0.850 nan 8.240 nan 0.000 0.545 285 D N 1.824 122.156 120.400 -0.113 0.000 2.123 285 D HA -0.121 4.519 4.640 0.001 0.000 0.196 285 D C 1.724 177.966 176.300 -0.097 0.000 0.992 285 D CA 1.229 55.172 54.000 -0.095 0.000 0.833 285 D CB 0.020 40.779 40.800 -0.068 0.000 0.954 285 D HN 0.548 nan 8.370 nan 0.000 0.455 286 D N 0.146 120.489 120.400 -0.094 0.000 2.097 286 D HA -0.104 4.536 4.640 0.001 0.000 0.195 286 D C 2.337 178.575 176.300 -0.103 0.000 0.989 286 D CA 0.550 54.500 54.000 -0.083 0.000 0.827 286 D CB -0.146 40.611 40.800 -0.072 0.000 0.966 286 D HN 0.081 nan 8.370 nan 0.000 0.456 287 V N 1.656 121.474 119.914 -0.160 0.000 2.237 287 V HA -0.202 3.918 4.120 0.001 0.000 0.245 287 V C 2.578 178.529 176.094 -0.239 0.000 1.046 287 V CA 1.092 63.259 62.300 -0.221 0.000 1.007 287 V CB -0.341 31.265 31.823 -0.363 0.000 0.638 287 V HN 0.168 nan 8.190 nan 0.000 0.445 288 I N -0.176 120.217 120.570 -0.296 0.000 2.423 288 I HA -0.243 3.927 4.170 0.001 0.000 0.254 288 I C 2.296 178.390 176.117 -0.039 0.000 1.151 288 I CA 1.620 62.821 61.300 -0.165 0.000 1.421 288 I CB -0.009 37.909 38.000 -0.137 0.000 1.079 288 I HN 0.465 nan 8.210 nan 0.000 0.431 289 E N 0.065 120.234 120.200 -0.052 0.000 2.447 289 E HA -0.009 4.341 4.350 0.001 0.000 0.195 289 E C 0.961 177.560 176.600 -0.003 0.000 1.028 289 E CA 0.214 56.603 56.400 -0.018 0.000 0.876 289 E CB 0.088 29.773 29.700 -0.026 0.000 0.885 289 E HN 0.471 nan 8.360 nan 0.000 0.500 290 S N 1.943 117.636 115.700 -0.012 0.000 2.573 290 S HA 0.044 4.514 4.470 0.001 0.000 0.277 290 S C -1.302 173.320 174.600 0.038 0.000 1.346 290 S CA -1.166 57.037 58.200 0.004 0.000 1.034 290 S CB 0.871 64.065 63.200 -0.009 0.000 0.879 290 S HN -0.128 nan 8.310 nan 0.000 0.528 291 P HA -0.102 nan 4.420 nan 0.000 0.225 291 P C 0.672 178.032 177.300 0.100 0.000 1.148 291 P CA 1.055 64.194 63.100 0.065 0.000 0.779 291 P CB 0.026 31.757 31.700 0.052 0.000 0.780 292 Q N -0.278 119.570 119.800 0.080 0.000 2.472 292 Q HA 0.055 4.395 4.340 0.001 0.000 0.208 292 Q C 1.103 177.240 176.000 0.228 0.000 0.958 292 Q CA 0.292 56.160 55.803 0.109 0.000 0.932 292 Q CB -0.582 28.153 28.738 -0.006 0.000 1.007 292 Q HN 0.106 nan 8.270 nan 0.000 0.508 293 S N 0.952 116.764 115.700 0.186 0.000 2.455 293 S HA 0.214 4.684 4.470 0.001 0.000 0.278 293 S C 0.558 175.233 174.600 0.125 0.000 1.216 293 S CA -0.515 57.826 58.200 0.234 0.000 1.055 293 S CB -0.021 63.304 63.200 0.207 0.000 0.939 293 S HN 0.406 nan 8.310 nan 0.000 0.494 294 I N 3.460 124.052 120.570 0.038 0.000 3.736 294 I HA 0.316 4.486 4.170 0.001 0.000 0.338 294 I C 1.050 177.122 176.117 -0.076 0.000 1.558 294 I CA -0.425 60.788 61.300 -0.145 0.000 1.147 294 I CB 0.100 37.745 38.000 -0.591 0.000 1.275 294 I HN 0.378 nan 8.210 nan 0.000 0.454 295 V N 1.531 121.461 119.914 0.027 0.000 2.324 295 V HA -0.284 3.836 4.120 0.001 0.000 0.250 295 V C 2.343 178.449 176.094 0.021 0.000 1.060 295 V CA 2.494 64.816 62.300 0.037 0.000 1.042 295 V CB -0.168 31.726 31.823 0.118 0.000 0.650 295 V HN 0.584 nan 8.190 nan 0.000 0.450 296 I N -0.557 120.029 120.570 0.027 0.000 2.235 296 I HA -0.083 4.088 4.170 0.001 0.000 0.241 296 I C -0.269 175.864 176.117 0.027 0.000 1.085 296 I CA 1.151 62.468 61.300 0.029 0.000 1.378 296 I CB -1.314 36.708 38.000 0.038 0.000 1.076 296 I HN 0.342 nan 8.210 nan 0.000 0.415 297 P HA -0.198 nan 4.420 nan 0.000 0.221 297 P C 1.339 178.668 177.300 0.048 0.000 1.145 297 P CA 1.368 64.517 63.100 0.082 0.000 0.795 297 P CB -0.006 31.801 31.700 0.178 0.000 0.775 298 E N -0.195 120.004 120.200 -0.001 0.000 2.028 298 E HA -0.157 4.193 4.350 0.001 0.000 0.191 298 E C 1.997 178.582 176.600 -0.024 0.000 0.988 298 E CA 1.092 57.482 56.400 -0.017 0.000 0.799 298 E CB -0.501 29.180 29.700 -0.032 0.000 0.755 298 E HN 0.055 nan 8.360 nan 0.000 0.447 299 A N 1.328 124.141 122.820 -0.012 0.000 1.940 299 A HA -0.157 4.163 4.320 0.001 0.000 0.219 299 A C 2.393 179.964 177.584 -0.023 0.000 1.176 299 A CA 1.927 53.957 52.037 -0.012 0.000 0.631 299 A CB -0.828 18.177 19.000 0.009 0.000 0.814 299 A HN 0.422 nan 8.150 nan 0.000 0.446 300 A N 0.139 122.952 122.820 -0.013 0.000 1.978 300 A HA -0.236 4.084 4.320 0.001 0.000 0.220 300 A C 1.793 179.339 177.584 -0.062 0.000 1.170 300 A CA 1.767 53.791 52.037 -0.021 0.000 0.636 300 A CB -0.866 18.136 19.000 0.004 0.000 0.810 300 A HN 0.734 nan 8.150 nan 0.000 0.448 301 N N -1.051 117.601 118.700 -0.080 0.000 2.550 301 N HA -0.054 4.686 4.740 0.001 0.000 0.186 301 N C 1.603 176.988 175.510 -0.208 0.000 1.110 301 N CA -0.010 52.945 53.050 -0.157 0.000 0.912 301 N CB 0.009 38.400 38.487 -0.160 0.000 0.968 301 N HN 0.235 nan 8.380 nan 0.000 0.448 302 R N 1.152 121.566 120.500 -0.145 0.000 2.152 302 R HA -0.118 4.222 4.340 0.001 0.000 0.232 302 R C 1.789 177.999 176.300 -0.150 0.000 1.117 302 R CA 0.838 56.855 56.100 -0.139 0.000 0.981 302 R CB -0.354 29.908 30.300 -0.063 0.000 0.870 302 R HN 0.523 nan 8.270 nan 0.000 0.451 303 E N 0.264 120.382 120.200 -0.137 0.000 2.107 303 E HA -0.137 4.213 4.350 0.001 0.000 0.191 303 E C 1.603 178.077 176.600 -0.211 0.000 0.982 303 E CA 0.759 57.075 56.400 -0.140 0.000 0.809 303 E CB 0.102 29.735 29.700 -0.111 0.000 0.756 303 E HN 0.039 nan 8.360 nan 0.000 0.459 304 I N 1.380 121.794 120.570 -0.260 0.000 2.163 304 I HA -0.262 3.909 4.170 0.001 0.000 0.240 304 I C 2.668 178.500 176.117 -0.475 0.000 1.081 304 I CA 1.559 62.655 61.300 -0.340 0.000 1.353 304 I CB -0.892 36.886 38.000 -0.370 0.000 1.054 304 I HN 0.154 nan 8.210 nan 0.000 0.407 305 S N 0.877 116.208 115.700 -0.614 0.000 2.383 305 S HA -0.187 4.283 4.470 0.001 0.000 0.229 305 S C 2.190 176.498 174.600 -0.487 0.000 1.030 305 S CA 1.072 58.737 58.200 -0.892 0.000 1.002 305 S CB -0.971 61.731 63.200 -0.830 0.000 0.829 305 S HN 0.390 nan 8.310 nan 0.000 0.467 306 A N 1.630 124.246 122.820 -0.340 0.000 1.929 306 A HA 0.042 4.362 4.320 0.001 0.000 0.216 306 A C 2.405 179.799 177.584 -0.317 0.000 1.176 306 A CA 1.770 53.622 52.037 -0.309 0.000 0.628 306 A CB -1.441 17.440 19.000 -0.198 0.000 0.816 306 A HN 0.563 nan 8.150 nan 0.000 0.444 307 T N -0.254 114.136 114.554 -0.273 0.000 2.737 307 T HA -0.106 4.245 4.350 0.001 0.000 0.265 307 T C 1.883 176.439 174.700 -0.240 0.000 1.038 307 T CA 1.577 63.538 62.100 -0.232 0.000 1.144 307 T CB -0.417 68.326 68.868 -0.209 0.000 0.866 307 T HN 0.142 nan 8.240 nan 0.000 0.434 308 V N 1.260 121.020 119.914 -0.255 0.000 2.343 308 V HA -0.141 3.979 4.120 0.001 0.000 0.247 308 V C 2.660 178.630 176.094 -0.206 0.000 1.051 308 V CA 1.262 63.447 62.300 -0.192 0.000 1.036 308 V CB -0.702 31.062 31.823 -0.098 0.000 0.654 308 V HN 0.304 nan 8.190 nan 0.000 0.451 309 V N -0.645 119.089 119.914 -0.300 0.000 2.307 309 V HA -0.214 3.907 4.120 0.001 0.000 0.245 309 V C 2.376 178.242 176.094 -0.380 0.000 1.045 309 V CA 1.619 63.634 62.300 -0.475 0.000 1.024 309 V CB -0.531 30.792 31.823 -0.833 0.000 0.651 309 V HN 0.375 nan 8.190 nan 0.000 0.449 310 L N 0.189 121.185 121.223 -0.379 0.000 2.083 310 L HA -0.170 4.170 4.340 0.001 0.000 0.209 310 L C 2.403 179.168 176.870 -0.175 0.000 1.083 310 L CA 1.990 56.667 54.840 -0.271 0.000 0.752 310 L CB -1.129 40.788 42.059 -0.237 0.000 0.899 310 L HN 0.382 nan 8.230 nan 0.000 0.433 311 K N -0.972 119.311 120.400 -0.194 0.000 2.026 311 K HA -0.175 4.146 4.320 0.001 0.000 0.208 311 K C 2.242 178.740 176.600 -0.170 0.000 1.048 311 K CA 1.021 57.194 56.287 -0.191 0.000 0.929 311 K CB 0.046 32.380 32.500 -0.275 0.000 0.713 311 K HN 0.115 nan 8.250 nan 0.000 0.439 312 R N 0.826 121.224 120.500 -0.169 0.000 2.083 312 R HA -0.110 4.230 4.340 0.001 0.000 0.237 312 R C 2.440 178.685 176.300 -0.091 0.000 1.137 312 R CA 1.255 57.278 56.100 -0.128 0.000 0.951 312 R CB -0.883 29.345 30.300 -0.120 0.000 0.851 312 R HN 0.334 nan 8.270 nan 0.000 0.434 313 L N 0.627 121.799 121.223 -0.085 0.000 2.046 313 L HA -0.182 4.159 4.340 0.001 0.000 0.208 313 L C 2.589 179.445 176.870 -0.024 0.000 1.077 313 L CA 1.165 55.987 54.840 -0.030 0.000 0.747 313 L CB -0.559 41.501 42.059 0.001 0.000 0.896 313 L HN 0.130 nan 8.230 nan 0.000 0.432 314 L N -0.300 120.898 121.223 -0.041 0.000 1.994 314 L HA -0.230 4.110 4.340 0.001 0.000 0.208 314 L C 2.515 179.364 176.870 -0.035 0.000 1.071 314 L CA 1.449 56.273 54.840 -0.026 0.000 0.745 314 L CB -0.552 41.489 42.059 -0.031 0.000 0.892 314 L HN 0.276 nan 8.230 nan 0.000 0.431 315 E N -0.441 119.722 120.200 -0.062 0.000 2.267 315 E HA -0.224 4.126 4.350 0.001 0.000 0.197 315 E C 1.312 177.872 176.600 -0.067 0.000 0.998 315 E CA 0.793 57.153 56.400 -0.067 0.000 0.830 315 E CB -0.214 29.430 29.700 -0.093 0.000 0.751 315 E HN 0.433 nan 8.360 nan 0.000 0.491 316 N N 0.440 119.106 118.700 -0.058 0.000 2.238 316 N HA 0.075 4.815 4.740 0.001 0.000 0.222 316 N C -0.357 175.137 175.510 -0.028 0.000 1.133 316 N CA -0.135 52.879 53.050 -0.060 0.000 0.854 316 N CB 0.488 38.938 38.487 -0.061 0.000 1.041 316 N HN 0.053 nan 8.380 nan 0.000 0.510 317 L N 2.309 123.523 121.223 -0.016 0.000 2.436 317 L HA 0.309 4.649 4.340 0.001 0.000 0.265 317 L C -1.170 175.697 176.870 -0.004 0.000 1.168 317 L CA -1.194 53.646 54.840 0.001 0.000 0.815 317 L CB 0.375 42.440 42.059 0.010 0.000 1.109 317 L HN 0.142 nan 8.230 nan 0.000 0.462 318 P HA 0.000 nan 4.420 nan 0.000 0.216 318 P CA 0.000 63.100 63.100 0.000 0.000 0.800 318 P CB 0.000 31.703 31.700 0.005 0.000 0.726