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 3m2p_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLKIAVTGGT GFLGQYVVES IKNDGNTPII LTRSIGNXXX XDYEYRVSDY DATA SEQUENCE TLEDLINQLN DVDAVVHLAA TRGSQGKISE FHDNEILTQN LYDACYENNI DATA SEQUENCE SNIVYASTIS AYSDETSLPW NEKELPLPDL XYGVSKLACE HIGNIYSRKK DATA SEQUENCE GLCIKNLRFA HLYGFNEXXN YXINRFFRQA FHGEQLTLHA NSVAKREFLY DATA SEQUENCE AKDAAKSVIY ALKQEKVSGT FNIGSGDALT NYEVANTINN AFGNKDNLLV DATA SEQUENCE XXXXXXXXIH SSYXDSSKAK ELLDFSTDYN FATAVEEIHL LXRG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.600 174.600 -0.000 0.000 1.055 0 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 0 S CB 0.000 63.202 63.200 0.003 0.000 0.593 1 L N 4.051 125.273 121.223 -0.002 0.000 2.334 1 L HA 0.597 4.937 4.340 0.000 0.000 0.275 1 L C 0.348 177.217 176.870 -0.002 0.000 1.036 1 L CA -0.894 53.945 54.840 -0.002 0.000 0.807 1 L CB 1.299 43.356 42.059 -0.004 0.000 1.231 1 L HN 0.477 nan 8.230 nan 0.000 0.438 2 K N 3.794 124.194 120.400 -0.001 0.000 2.250 2 K HA 0.424 4.744 4.320 0.000 0.000 0.285 2 K C -0.749 175.849 176.600 -0.003 0.000 1.097 2 K CA -0.028 56.258 56.287 -0.002 0.000 0.913 2 K CB 0.575 33.076 32.500 0.001 0.000 1.179 2 K HN 0.450 nan 8.250 nan 0.000 0.462 3 I N 3.257 123.820 120.570 -0.011 0.000 2.307 3 I HA 0.144 4.314 4.170 0.000 0.000 0.287 3 I C 0.310 176.418 176.117 -0.016 0.000 1.054 3 I CA -0.509 60.785 61.300 -0.009 0.000 1.218 3 I CB 1.306 39.299 38.000 -0.012 0.000 1.398 3 I HN 0.555 nan 8.210 nan 0.000 0.475 4 A N 6.638 129.460 122.820 0.002 0.000 2.440 4 A HA 0.552 4.872 4.320 0.000 0.000 0.251 4 A C -0.177 177.418 177.584 0.018 0.000 1.089 4 A CA -0.175 51.865 52.037 0.005 0.000 0.779 4 A CB 0.422 19.437 19.000 0.025 0.000 1.022 4 A HN 0.485 nan 8.150 nan 0.000 0.492 5 V N 3.677 123.592 119.914 0.002 0.000 2.380 5 V HA 0.332 4.452 4.120 0.000 0.000 0.286 5 V C 0.663 176.795 176.094 0.063 0.000 1.015 5 V CA -0.146 62.166 62.300 0.020 0.000 0.834 5 V CB 1.083 32.880 31.823 -0.044 0.000 1.009 5 V HN 1.118 nan 8.190 nan 0.000 0.428 6 T N 1.047 115.682 114.554 0.135 0.000 2.856 6 T HA 0.445 4.795 4.350 0.000 0.000 0.306 6 T C 1.326 176.113 174.700 0.143 0.000 1.062 6 T CA 0.510 62.727 62.100 0.195 0.000 1.083 6 T CB 1.183 70.203 68.868 0.253 0.000 0.984 6 T HN 1.940 nan 8.240 nan 0.000 0.542 7 G N 0.782 109.677 108.800 0.158 0.000 2.296 7 G HA2 -0.196 3.764 3.960 0.000 0.000 0.282 7 G HA3 -0.196 3.764 3.960 0.000 0.000 0.282 7 G C 0.898 175.840 174.900 0.069 0.000 1.014 7 G CA 0.359 45.524 45.100 0.109 0.000 0.812 7 G HN 1.525 nan 8.290 nan 0.000 0.508 8 G N -0.760 108.067 108.800 0.046 0.000 2.956 8 G HA2 0.278 4.238 3.960 0.000 0.000 0.207 8 G HA3 0.278 4.238 3.960 0.000 0.000 0.207 8 G C 1.326 176.215 174.900 -0.019 0.000 1.162 8 G CA 1.721 46.805 45.100 -0.026 0.000 0.796 8 G HN 1.159 nan 8.290 nan 0.000 0.527 9 T N -3.081 111.506 114.554 0.055 0.000 3.010 9 T HA 0.388 4.738 4.350 0.000 0.000 0.257 9 T C 1.372 176.132 174.700 0.101 0.000 1.020 9 T CA 0.247 62.407 62.100 0.099 0.000 0.938 9 T CB 0.974 69.938 68.868 0.160 0.000 1.049 9 T HN 0.193 nan 8.240 nan 0.000 0.522 10 G N 0.518 109.375 108.800 0.095 0.000 2.588 10 G HA2 0.414 4.374 3.960 0.000 0.000 0.278 10 G HA3 0.414 4.374 3.960 0.000 0.000 0.278 10 G C 0.334 175.334 174.900 0.167 0.000 1.307 10 G CA -0.663 44.515 45.100 0.129 0.000 1.016 10 G HN 0.082 nan 8.290 nan 0.000 0.503 11 F N -0.422 119.569 119.950 0.069 0.000 2.069 11 F HA -0.099 4.428 4.527 0.000 0.000 0.298 11 F C 2.306 178.221 175.800 0.192 0.000 1.113 11 F CA 1.675 59.748 58.000 0.122 0.000 1.214 11 F CB -0.141 38.917 39.000 0.098 0.000 0.978 11 F HN 0.212 nan 8.300 nan 0.000 0.474 12 L N -0.301 120.945 121.223 0.039 0.000 2.072 12 L HA -0.050 4.291 4.340 0.000 0.000 0.205 12 L C 2.561 179.403 176.870 -0.047 0.000 1.079 12 L CA 1.658 56.429 54.840 -0.115 0.000 0.752 12 L CB -1.476 40.504 42.059 -0.132 0.000 0.906 12 L HN 0.376 nan 8.230 nan 0.000 0.436 13 G N -0.689 108.107 108.800 -0.007 0.000 2.505 13 G HA2 -0.347 3.613 3.960 0.000 0.000 0.220 13 G HA3 -0.347 3.613 3.960 0.000 0.000 0.220 13 G C 1.401 176.268 174.900 -0.055 0.000 1.145 13 G CA 0.871 45.958 45.100 -0.022 0.000 0.761 13 G HN 0.468 nan 8.290 nan 0.000 0.571 14 Q N -1.064 118.711 119.800 -0.042 0.000 2.083 14 Q HA -0.036 4.304 4.340 0.000 0.000 0.198 14 Q C 2.344 178.262 176.000 -0.135 0.000 0.969 14 Q CA 1.049 56.801 55.803 -0.085 0.000 0.838 14 Q CB -0.206 28.487 28.738 -0.075 0.000 0.900 14 Q HN 0.653 nan 8.270 nan 0.000 0.436 15 Y N -0.474 119.706 120.300 -0.201 0.000 2.207 15 Y HA -0.248 4.302 4.550 0.000 0.000 0.287 15 Y C 2.209 178.006 175.900 -0.172 0.000 1.156 15 Y CA 1.043 59.011 58.100 -0.221 0.000 1.182 15 Y CB -0.109 38.140 38.460 -0.352 0.000 0.979 15 Y HN -0.053 nan 8.280 nan 0.000 0.521 16 V N -1.577 118.329 119.914 -0.012 0.000 2.407 16 V HA -0.213 3.908 4.120 0.000 0.000 0.245 16 V C 2.180 178.224 176.094 -0.084 0.000 1.041 16 V CA 1.238 63.511 62.300 -0.045 0.000 1.040 16 V CB -0.638 31.154 31.823 -0.052 0.000 0.671 16 V HN 0.189 nan 8.190 nan 0.000 0.455 17 V N 0.247 120.068 119.914 -0.155 0.000 2.287 17 V HA -0.349 3.771 4.120 0.000 0.000 0.248 17 V C 2.471 178.431 176.094 -0.223 0.000 1.053 17 V CA 2.572 64.700 62.300 -0.287 0.000 1.027 17 V CB -0.544 30.952 31.823 -0.545 0.000 0.646 17 V HN 0.709 nan 8.190 nan 0.000 0.447 18 E N 0.119 120.247 120.200 -0.121 0.000 2.049 18 E HA -0.241 4.109 4.350 0.000 0.000 0.198 18 E C 2.297 178.903 176.600 0.010 0.000 1.007 18 E CA 1.976 58.377 56.400 0.002 0.000 0.809 18 E CB -0.241 29.456 29.700 -0.005 0.000 0.749 18 E HN 0.578 nan 8.360 nan 0.000 0.450 19 S N 0.234 115.936 115.700 0.003 0.000 2.370 19 S HA -0.144 4.326 4.470 0.000 0.000 0.226 19 S C 1.932 176.543 174.600 0.018 0.000 1.033 19 S CA 1.272 59.489 58.200 0.028 0.000 1.011 19 S CB -0.276 62.949 63.200 0.042 0.000 0.852 19 S HN 0.318 nan 8.310 nan 0.000 0.457 20 I N 1.154 121.717 120.570 -0.012 0.000 2.454 20 I HA -0.163 4.007 4.170 0.000 0.000 0.254 20 I C 2.525 178.638 176.117 -0.007 0.000 1.156 20 I CA 1.067 62.356 61.300 -0.018 0.000 1.433 20 I CB -0.199 37.773 38.000 -0.047 0.000 1.082 20 I HN 0.242 nan 8.210 nan 0.000 0.432 21 K N 0.995 121.397 120.400 0.004 0.000 2.098 21 K HA -0.076 4.244 4.320 0.000 0.000 0.203 21 K C 1.565 178.192 176.600 0.045 0.000 1.051 21 K CA 0.889 57.200 56.287 0.040 0.000 0.957 21 K CB 0.055 32.619 32.500 0.107 0.000 0.738 21 K HN 0.205 nan 8.250 nan 0.000 0.447 22 N N 1.816 120.543 118.700 0.046 0.000 2.585 22 N HA -0.147 4.593 4.740 0.000 0.000 0.188 22 N C 0.615 176.145 175.510 0.034 0.000 1.102 22 N CA 1.065 54.141 53.050 0.043 0.000 0.920 22 N CB -0.107 38.409 38.487 0.048 0.000 0.963 22 N HN 0.346 nan 8.380 nan 0.000 0.447 23 D N -1.056 119.360 120.400 0.026 0.000 2.363 23 D HA 0.166 4.806 4.640 0.000 0.000 0.214 23 D C 1.008 177.312 176.300 0.007 0.000 1.093 23 D CA 0.304 54.312 54.000 0.015 0.000 0.837 23 D CB -0.025 40.780 40.800 0.009 0.000 0.948 23 D HN 0.186 nan 8.370 nan 0.000 0.507 24 G N 0.374 109.182 108.800 0.013 0.000 2.157 24 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 24 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 24 G C 0.155 175.060 174.900 0.008 0.000 0.979 24 G CA -0.100 45.007 45.100 0.011 0.000 0.650 24 G HN 0.349 nan 8.290 nan 0.000 0.529 25 N N -0.130 118.573 118.700 0.006 0.000 2.459 25 N HA 0.574 5.314 4.740 0.000 0.000 0.288 25 N C -0.492 175.020 175.510 0.004 0.000 1.186 25 N CA -0.121 52.930 53.050 0.001 0.000 0.917 25 N CB 1.276 39.759 38.487 -0.007 0.000 1.219 25 N HN 0.023 nan 8.380 nan 0.000 0.525 26 T N 2.854 117.409 114.554 0.001 0.000 2.811 26 T HA 0.328 4.678 4.350 0.000 0.000 0.309 26 T C -2.433 172.252 174.700 -0.025 0.000 1.005 26 T CA -1.107 60.994 62.100 0.002 0.000 0.955 26 T CB 0.830 69.704 68.868 0.011 0.000 0.970 26 T HN 0.214 nan 8.240 nan 0.000 0.496 27 P HA 0.301 nan 4.420 nan 0.000 0.271 27 P C -0.572 176.656 177.300 -0.120 0.000 1.216 27 P CA -0.245 62.781 63.100 -0.122 0.000 0.771 27 P CB 0.464 32.015 31.700 -0.249 0.000 0.864 28 I N 4.237 124.743 120.570 -0.106 0.000 2.382 28 I HA 0.269 4.439 4.170 0.000 0.000 0.286 28 I C -0.094 175.941 176.117 -0.136 0.000 1.002 28 I CA -0.838 60.403 61.300 -0.098 0.000 1.135 28 I CB 1.149 39.125 38.000 -0.040 0.000 1.288 28 I HN 0.127 nan 8.210 nan 0.000 0.448 29 I N 7.454 127.882 120.570 -0.237 0.000 2.308 29 I HA 0.175 4.345 4.170 0.000 0.000 0.293 29 I C 0.044 176.094 176.117 -0.111 0.000 1.078 29 I CA 0.174 61.311 61.300 -0.271 0.000 1.292 29 I CB 0.190 37.810 38.000 -0.633 0.000 1.423 29 I HN 0.323 nan 8.210 nan 0.000 0.493 30 L N 6.117 127.336 121.223 -0.007 0.000 2.331 30 L HA 0.506 4.846 4.340 0.000 0.000 0.278 30 L C 0.439 177.380 176.870 0.118 0.000 1.106 30 L CA 0.058 54.937 54.840 0.064 0.000 0.824 30 L CB 1.098 43.251 42.059 0.156 0.000 1.142 30 L HN 0.632 nan 8.230 nan 0.000 0.443 31 T N 1.959 116.535 114.554 0.037 0.000 2.853 31 T HA 0.332 4.682 4.350 0.000 0.000 0.311 31 T C 0.694 175.337 174.700 -0.096 0.000 1.307 31 T CA -0.690 61.452 62.100 0.071 0.000 1.019 31 T CB 1.404 70.363 68.868 0.153 0.000 1.264 31 T HN 0.654 nan 8.240 nan 0.000 0.497 32 R N 1.375 121.850 120.500 -0.041 0.000 2.115 32 R HA 0.211 4.551 4.340 0.000 0.000 0.226 32 R C 0.693 176.967 176.300 -0.044 0.000 1.100 32 R CA 0.818 56.857 56.100 -0.101 0.000 0.980 32 R CB -0.139 30.177 30.300 0.027 0.000 0.875 32 R HN 0.693 nan 8.270 nan 0.000 0.445 33 S N -0.594 115.113 115.700 0.011 0.000 2.565 33 S HA 0.579 5.049 4.470 0.000 0.000 0.269 33 S C -1.364 173.256 174.600 0.032 0.000 1.153 33 S CA -1.036 57.172 58.200 0.013 0.000 0.835 33 S CB 1.972 65.176 63.200 0.007 0.000 1.122 33 S HN 0.031 nan 8.310 nan 0.000 0.462 34 I N 0.871 121.441 120.570 -0.001 0.000 2.775 34 I HA 0.790 4.960 4.170 0.000 0.000 0.295 34 I C 0.351 176.424 176.117 -0.073 0.000 1.287 34 I CA 0.129 61.402 61.300 -0.044 0.000 1.029 34 I CB 1.914 39.838 38.000 -0.126 0.000 1.282 34 I HN 1.054 nan 8.210 nan 0.000 0.426 35 G N 4.294 113.048 108.800 -0.077 0.000 3.069 35 G HA2 0.313 4.273 3.960 0.000 0.000 0.205 35 G HA3 0.313 4.273 3.960 0.000 0.000 0.205 35 G C -0.301 174.544 174.900 -0.091 0.000 1.771 35 G CA -0.099 44.958 45.100 -0.071 0.000 0.739 35 G HN 0.479 nan 8.290 nan 0.000 0.784 42 Y N 2.068 122.430 120.300 0.103 0.000 2.578 42 Y HA 0.366 4.916 4.550 0.000 0.000 0.339 42 Y C 1.154 177.120 175.900 0.110 0.000 1.231 42 Y CA -0.409 57.728 58.100 0.062 0.000 1.461 42 Y CB 0.164 38.627 38.460 0.006 0.000 1.323 42 Y HN 0.216 nan 8.280 nan 0.000 0.590 43 E N 2.230 122.539 120.200 0.183 0.000 2.200 43 E HA 0.230 4.580 4.350 0.000 0.000 0.283 43 E C -1.790 174.835 176.600 0.041 0.000 1.015 43 E CA -0.412 56.072 56.400 0.139 0.000 0.819 43 E CB 0.373 30.117 29.700 0.074 0.000 1.081 43 E HN 0.488 nan 8.360 nan 0.000 0.397 44 Y N 3.182 123.515 120.300 0.054 0.000 2.341 44 Y HA 0.400 4.950 4.550 0.000 0.000 0.337 44 Y C 0.129 176.038 175.900 0.015 0.000 1.014 44 Y CA -0.681 57.441 58.100 0.036 0.000 1.111 44 Y CB 1.540 40.024 38.460 0.039 0.000 1.194 44 Y HN 0.377 nan 8.280 nan 0.000 0.462 45 R N 2.240 122.803 120.500 0.106 0.000 2.439 45 R HA 0.549 4.889 4.340 0.000 0.000 0.310 45 R C -1.397 174.918 176.300 0.025 0.000 0.955 45 R CA -0.928 55.205 56.100 0.055 0.000 0.853 45 R CB 2.051 32.363 30.300 0.019 0.000 1.171 45 R HN 0.413 nan 8.270 nan 0.000 0.449 46 V N 2.150 122.068 119.914 0.007 0.000 2.583 46 V HA 0.262 4.382 4.120 0.000 0.000 0.287 46 V C 0.053 176.079 176.094 -0.115 0.000 1.051 46 V CA 0.275 62.548 62.300 -0.045 0.000 1.010 46 V CB 1.601 33.408 31.823 -0.025 0.000 0.988 46 V HN 0.729 nan 8.190 nan 0.000 0.478 47 S N 1.727 117.283 115.700 -0.240 0.000 2.546 47 S HA 0.409 4.879 4.470 0.000 0.000 0.274 47 S C -0.014 174.345 174.600 -0.402 0.000 1.121 47 S CA -0.642 57.358 58.200 -0.333 0.000 0.887 47 S CB 1.668 64.585 63.200 -0.472 0.000 1.094 47 S HN 0.924 nan 8.310 nan 0.000 0.474 48 D N 1.688 121.955 120.400 -0.223 0.000 2.340 48 D HA 0.079 4.719 4.640 0.000 0.000 0.217 48 D C -0.068 176.230 176.300 -0.003 0.000 1.081 48 D CA -0.042 53.888 54.000 -0.117 0.000 0.842 48 D CB -0.447 40.331 40.800 -0.037 0.000 0.934 48 D HN 0.533 nan 8.370 nan 0.000 0.511 49 Y N 0.072 120.374 120.300 0.003 0.000 4.490 49 Y HA -0.272 4.278 4.550 0.000 0.000 0.233 49 Y C 0.612 176.501 175.900 -0.018 0.000 1.101 49 Y CA 0.385 58.480 58.100 -0.010 0.000 2.010 49 Y CB -2.886 35.573 38.460 -0.002 0.000 1.622 49 Y HN 0.297 nan 8.280 nan 0.000 0.675 50 T N -3.146 111.470 114.554 0.104 0.000 2.874 50 T HA 0.462 4.812 4.350 0.000 0.000 0.281 50 T C 1.133 175.862 174.700 0.048 0.000 0.994 50 T CA -0.354 61.783 62.100 0.062 0.000 1.015 50 T CB 1.695 70.586 68.868 0.038 0.000 1.028 50 T HN 0.141 nan 8.240 nan 0.000 0.523 51 L N 1.157 122.400 121.223 0.034 0.000 2.046 51 L HA 0.001 4.341 4.340 0.000 0.000 0.208 51 L C 2.325 179.213 176.870 0.031 0.000 1.077 51 L CA 1.891 56.750 54.840 0.031 0.000 0.747 51 L CB -1.230 40.849 42.059 0.033 0.000 0.896 51 L HN 0.854 nan 8.230 nan 0.000 0.432 52 E N -0.423 119.793 120.200 0.026 0.000 2.051 52 E HA -0.243 4.107 4.350 0.000 0.000 0.192 52 E C 1.901 178.510 176.600 0.016 0.000 0.991 52 E CA 1.548 57.961 56.400 0.021 0.000 0.799 52 E CB -0.466 29.244 29.700 0.017 0.000 0.748 52 E HN 0.630 nan 8.360 nan 0.000 0.449 53 D N 0.155 120.563 120.400 0.013 0.000 2.097 53 D HA -0.071 4.569 4.640 0.000 0.000 0.197 53 D C 1.773 178.078 176.300 0.007 0.000 0.984 53 D CA 0.779 54.780 54.000 0.002 0.000 0.826 53 D CB -0.015 40.776 40.800 -0.015 0.000 0.973 53 D HN 0.077 nan 8.370 nan 0.000 0.460 54 L N 0.296 121.533 121.223 0.023 0.000 2.131 54 L HA -0.106 4.234 4.340 0.000 0.000 0.210 54 L C 2.411 179.296 176.870 0.026 0.000 1.092 54 L CA 0.568 55.428 54.840 0.033 0.000 0.759 54 L CB -0.325 41.766 42.059 0.052 0.000 0.903 54 L HN 0.201 nan 8.230 nan 0.000 0.435 55 I N -0.049 120.536 120.570 0.025 0.000 2.530 55 I HA -0.306 3.864 4.170 0.000 0.000 0.257 55 I C 1.748 177.874 176.117 0.015 0.000 1.179 55 I CA 1.518 62.832 61.300 0.023 0.000 1.440 55 I CB -0.321 37.695 38.000 0.027 0.000 1.087 55 I HN 0.430 nan 8.210 nan 0.000 0.440 56 N N -0.294 118.413 118.700 0.012 0.000 2.349 56 N HA -0.087 4.653 4.740 0.000 0.000 0.180 56 N C 1.437 176.951 175.510 0.007 0.000 1.024 56 N CA 0.222 53.276 53.050 0.007 0.000 0.869 56 N CB 0.113 38.602 38.487 0.004 0.000 1.022 56 N HN 0.162 nan 8.380 nan 0.000 0.433 57 Q N 0.589 120.392 119.800 0.006 0.000 2.561 57 Q HA 0.018 4.358 4.340 0.000 0.000 0.217 57 Q C 0.641 176.649 176.000 0.012 0.000 0.980 57 Q CA 0.795 56.601 55.803 0.005 0.000 0.927 57 Q CB 0.081 28.817 28.738 -0.003 0.000 0.980 57 Q HN 0.503 nan 8.270 nan 0.000 0.525 58 L N 0.195 121.427 121.223 0.015 0.000 3.358 58 L HA 0.144 4.484 4.340 0.000 0.000 0.301 58 L C 0.817 177.694 176.870 0.011 0.000 1.276 58 L CA -0.152 54.698 54.840 0.017 0.000 1.028 58 L CB 0.132 42.205 42.059 0.024 0.000 1.421 58 L HN 0.116 nan 8.230 nan 0.000 0.604 59 N N -0.753 117.951 118.700 0.008 0.000 2.550 59 N HA -0.158 4.582 4.740 0.000 0.000 0.186 59 N C 0.821 176.332 175.510 0.002 0.000 1.110 59 N CA 1.191 54.243 53.050 0.003 0.000 0.912 59 N CB 0.070 38.558 38.487 0.002 0.000 0.968 59 N HN 0.382 nan 8.380 nan 0.000 0.448 60 D N -1.173 119.229 120.400 0.004 0.000 2.556 60 D HA 0.091 4.731 4.640 0.000 0.000 0.237 60 D C -0.447 175.856 176.300 0.005 0.000 1.296 60 D CA -0.385 53.617 54.000 0.003 0.000 0.807 60 D CB -0.280 40.523 40.800 0.005 0.000 1.084 60 D HN 0.008 nan 8.370 nan 0.000 0.510 61 V N 1.111 121.029 119.914 0.007 0.000 2.785 61 V HA 0.190 4.310 4.120 0.000 0.000 0.300 61 V C 0.819 176.918 176.094 0.009 0.000 1.062 61 V CA -0.193 62.112 62.300 0.009 0.000 1.029 61 V CB 1.990 33.821 31.823 0.014 0.000 1.024 61 V HN -0.008 nan 8.190 nan 0.000 0.477 62 D N 1.255 121.660 120.400 0.008 0.000 2.431 62 D HA 0.362 5.002 4.640 0.000 0.000 0.227 62 D C 0.381 176.689 176.300 0.013 0.000 1.030 62 D CA 0.831 54.836 54.000 0.008 0.000 0.897 62 D CB 1.249 42.051 40.800 0.004 0.000 1.058 62 D HN 0.632 nan 8.370 nan 0.000 0.500 63 A N 0.307 123.137 122.820 0.017 0.000 2.587 63 A HA 0.621 4.941 4.320 0.000 0.000 0.293 63 A C -1.216 176.391 177.584 0.037 0.000 1.087 63 A CA -0.510 51.543 52.037 0.027 0.000 0.692 63 A CB 1.885 20.898 19.000 0.022 0.000 1.291 63 A HN -0.111 nan 8.150 nan 0.000 0.407 64 V N 0.597 120.546 119.914 0.058 0.000 2.604 64 V HA 0.593 4.713 4.120 0.000 0.000 0.305 64 V C -0.626 175.531 176.094 0.106 0.000 1.043 64 V CA -0.572 61.776 62.300 0.080 0.000 0.888 64 V CB 1.759 33.640 31.823 0.097 0.000 0.995 64 V HN 0.703 nan 8.190 nan 0.000 0.429 65 V N 3.369 123.348 119.914 0.108 0.000 2.448 65 V HA 0.393 4.513 4.120 0.000 0.000 0.295 65 V C -0.754 175.460 176.094 0.200 0.000 1.025 65 V CA -0.619 61.762 62.300 0.134 0.000 0.859 65 V CB 1.546 33.416 31.823 0.078 0.000 0.988 65 V HN 0.922 nan 8.190 nan 0.000 0.431 66 H N 5.473 124.619 119.070 0.126 0.000 2.690 66 H HA 0.524 5.080 4.556 0.000 0.000 0.280 66 H C 0.005 175.389 175.328 0.093 0.000 1.138 66 H CA -0.630 55.500 56.048 0.137 0.000 1.241 66 H CB 0.815 30.725 29.762 0.246 0.000 1.394 66 H HN 0.554 nan 8.280 nan 0.000 0.489 67 L N 2.915 124.133 121.223 -0.008 0.000 2.642 67 L HA 0.421 4.761 4.340 0.000 0.000 0.233 67 L C 1.181 177.986 176.870 -0.107 0.000 1.077 67 L CA 0.063 54.844 54.840 -0.099 0.000 0.879 67 L CB 0.063 42.111 42.059 -0.018 0.000 1.151 67 L HN 0.549 nan 8.230 nan 0.000 0.495 68 A N 1.741 124.538 122.820 -0.037 0.000 2.517 68 A HA 0.436 4.756 4.320 0.000 0.000 0.284 68 A C 0.477 178.045 177.584 -0.028 0.000 1.195 68 A CA 0.662 52.701 52.037 0.003 0.000 0.873 68 A CB -0.702 18.308 19.000 0.018 0.000 1.055 68 A HN 0.335 nan 8.150 nan 0.000 0.538 69 A N 2.608 125.442 122.820 0.023 0.000 2.437 69 A HA 0.958 5.278 4.320 0.000 0.000 0.292 69 A C 0.219 177.872 177.584 0.116 0.000 1.173 69 A CA 0.057 52.151 52.037 0.094 0.000 0.785 69 A CB 1.089 20.173 19.000 0.141 0.000 1.351 69 A HN 1.471 nan 8.150 nan 0.000 0.431 70 T N -2.269 112.387 114.554 0.170 0.000 2.924 70 T HA 0.598 4.948 4.350 0.000 0.000 0.291 70 T C 0.263 175.076 174.700 0.188 0.000 1.045 70 T CA -0.759 61.398 62.100 0.096 0.000 1.015 70 T CB 1.643 70.493 68.868 -0.029 0.000 1.103 70 T HN 0.614 nan 8.240 nan 0.000 0.496 71 R N 0.756 121.288 120.500 0.054 0.000 2.237 71 R HA 0.485 4.825 4.340 0.000 0.000 0.195 71 R C 1.146 177.494 176.300 0.079 0.000 0.956 71 R CA 0.105 56.209 56.100 0.007 0.000 1.029 71 R CB -0.082 30.168 30.300 -0.084 0.000 0.972 71 R HN 1.117 nan 8.270 nan 0.000 0.493 72 G N 1.031 109.764 108.800 -0.110 0.000 2.778 72 G HA2 -0.248 3.712 3.960 0.000 0.000 0.686 72 G HA3 -0.248 3.712 3.960 0.000 0.000 0.686 72 G C 0.292 175.158 174.900 -0.057 0.000 1.309 72 G CA -0.004 44.957 45.100 -0.232 0.000 0.904 72 G HN 0.287 nan 8.290 nan 0.000 0.593 73 S N -0.337 115.318 115.700 -0.075 0.000 2.549 73 S HA 0.192 4.662 4.470 0.000 0.000 0.225 73 S C 1.440 176.038 174.600 -0.004 0.000 1.039 73 S CA 0.881 59.063 58.200 -0.029 0.000 0.942 73 S CB 0.544 63.716 63.200 -0.046 0.000 0.881 73 S HN 0.631 nan 8.310 nan 0.000 0.503 74 Q N 0.797 120.594 119.800 -0.005 0.000 2.394 74 Q HA 0.302 4.642 4.340 0.000 0.000 0.218 74 Q C 1.334 177.362 176.000 0.047 0.000 0.907 74 Q CA 1.006 56.816 55.803 0.011 0.000 0.919 74 Q CB 0.579 29.312 28.738 -0.007 0.000 1.051 74 Q HN 0.781 nan 8.270 nan 0.000 0.538 75 G N 1.670 110.528 108.800 0.096 0.000 2.144 75 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 75 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 75 G C -0.107 174.871 174.900 0.130 0.000 0.988 75 G CA -0.095 45.083 45.100 0.129 0.000 0.659 75 G HN 0.127 nan 8.290 nan 0.000 0.522 76 K N -0.077 120.396 120.400 0.123 0.000 2.213 76 K HA 0.507 4.827 4.320 0.000 0.000 0.270 76 K C 1.081 177.771 176.600 0.151 0.000 1.002 76 K CA -0.916 55.426 56.287 0.091 0.000 0.868 76 K CB 1.972 34.492 32.500 0.033 0.000 1.093 76 K HN 0.078 nan 8.250 nan 0.000 0.454 77 I N 2.876 123.507 120.570 0.101 0.000 3.010 77 I HA -0.248 3.922 4.170 0.000 0.000 0.271 77 I C 1.733 177.719 176.117 -0.217 0.000 1.293 77 I CA 1.454 62.793 61.300 0.065 0.000 1.452 77 I CB -0.087 37.885 38.000 -0.047 0.000 1.082 77 I HN 0.641 nan 8.210 nan 0.000 0.484 78 S N -1.155 114.433 115.700 -0.187 0.000 2.496 78 S HA -0.018 4.452 4.470 0.000 0.000 0.224 78 S C 1.658 176.173 174.600 -0.141 0.000 0.996 78 S CA 0.408 58.468 58.200 -0.233 0.000 0.927 78 S CB -0.509 62.698 63.200 0.011 0.000 0.774 78 S HN 0.605 nan 8.310 nan 0.000 0.524 79 E N 0.187 120.274 120.200 -0.189 0.000 2.418 79 E HA 0.035 4.385 4.350 0.000 0.000 0.197 79 E C 0.295 176.585 176.600 -0.516 0.000 1.026 79 E CA 0.795 56.962 56.400 -0.389 0.000 0.862 79 E CB -0.177 29.162 29.700 -0.602 0.000 0.799 79 E HN 0.730 nan 8.360 nan 0.000 0.518 80 F N -1.345 118.558 119.950 -0.080 0.000 2.682 80 F HA 0.162 4.689 4.527 0.000 0.000 0.308 80 F C 1.626 177.445 175.800 0.031 0.000 1.093 80 F CA -0.149 57.840 58.000 -0.019 0.000 1.244 80 F CB 0.334 39.324 39.000 -0.018 0.000 1.052 80 F HN 0.009 nan 8.300 nan 0.000 0.573 81 H N 0.057 119.223 119.070 0.160 0.000 2.521 81 H HA -0.105 4.451 4.556 0.000 0.000 0.286 81 H C 1.744 177.111 175.328 0.065 0.000 1.034 81 H CA 1.065 57.173 56.048 0.100 0.000 1.278 81 H CB -0.074 29.730 29.762 0.070 0.000 1.386 81 H HN 0.307 nan 8.280 nan 0.000 0.567 82 D N 0.250 120.750 120.400 0.167 0.000 2.162 82 D HA -0.075 4.565 4.640 0.000 0.000 0.205 82 D C 1.434 177.777 176.300 0.071 0.000 0.964 82 D CA 0.299 54.357 54.000 0.095 0.000 0.847 82 D CB 0.227 41.065 40.800 0.063 0.000 0.988 82 D HN 0.432 nan 8.370 nan 0.000 0.480 83 N N 0.643 119.401 118.700 0.096 0.000 2.094 83 N HA -0.169 4.571 4.740 0.000 0.000 0.191 83 N C 1.614 177.168 175.510 0.073 0.000 1.023 83 N CA 1.078 54.185 53.050 0.095 0.000 0.857 83 N CB 0.045 38.634 38.487 0.169 0.000 1.013 83 N HN 0.297 nan 8.380 nan 0.000 0.426 84 E N 0.552 120.811 120.200 0.099 0.000 2.106 84 E HA -0.117 4.233 4.350 0.000 0.000 0.192 84 E C 1.930 178.529 176.600 -0.002 0.000 0.984 84 E CA 0.695 57.130 56.400 0.058 0.000 0.806 84 E CB 0.026 29.795 29.700 0.116 0.000 0.750 84 E HN 0.444 nan 8.360 nan 0.000 0.458 85 I N 0.990 121.565 120.570 0.009 0.000 2.202 85 I HA -0.240 3.930 4.170 0.000 0.000 0.242 85 I C 2.587 178.658 176.117 -0.076 0.000 1.091 85 I CA 0.687 61.974 61.300 -0.021 0.000 1.368 85 I CB -0.261 37.741 38.000 0.004 0.000 1.058 85 I HN 0.156 nan 8.210 nan 0.000 0.410 86 L N 0.646 121.819 121.223 -0.083 0.000 2.013 86 L HA -0.290 4.050 4.340 0.000 0.000 0.212 86 L C 2.658 179.337 176.870 -0.319 0.000 1.073 86 L CA 1.977 56.712 54.840 -0.175 0.000 0.753 86 L CB -0.400 41.536 42.059 -0.206 0.000 0.890 86 L HN 0.282 nan 8.230 nan 0.000 0.432 87 T N -1.178 113.190 114.554 -0.311 0.000 2.674 87 T HA -0.317 4.033 4.350 0.000 0.000 0.265 87 T C 1.689 175.902 174.700 -0.813 0.000 1.039 87 T CA 1.833 63.563 62.100 -0.616 0.000 1.150 87 T CB -0.274 68.394 68.868 -0.335 0.000 0.864 87 T HN 0.449 nan 8.240 nan 0.000 0.427 88 Q N 0.967 120.520 119.800 -0.411 0.000 2.124 88 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 88 Q C 2.112 177.959 176.000 -0.255 0.000 0.977 88 Q CA 1.533 57.166 55.803 -0.284 0.000 0.850 88 Q CB -0.247 28.469 28.738 -0.036 0.000 0.901 88 Q HN 0.617 nan 8.270 nan 0.000 0.429 89 N N -0.126 118.454 118.700 -0.199 0.000 2.043 89 N HA -0.207 4.533 4.740 0.000 0.000 0.193 89 N C 1.812 177.222 175.510 -0.165 0.000 1.037 89 N CA 1.197 54.172 53.050 -0.124 0.000 0.851 89 N CB -0.156 38.284 38.487 -0.078 0.000 1.027 89 N HN 0.187 nan 8.380 nan 0.000 0.422 90 L N 0.549 121.587 121.223 -0.308 0.000 2.012 90 L HA -0.204 4.136 4.340 0.000 0.000 0.210 90 L C 1.673 178.427 176.870 -0.194 0.000 1.073 90 L CA 1.681 56.340 54.840 -0.303 0.000 0.748 90 L CB -0.784 40.940 42.059 -0.559 0.000 0.891 90 L HN 0.215 nan 8.230 nan 0.000 0.431 91 Y N -0.047 120.053 120.300 -0.333 0.000 2.224 91 Y HA -0.201 4.349 4.550 0.000 0.000 0.289 91 Y C 2.558 178.299 175.900 -0.265 0.000 1.146 91 Y CA 0.887 58.727 58.100 -0.435 0.000 1.182 91 Y CB -1.264 36.622 38.460 -0.956 0.000 0.983 91 Y HN 0.297 nan 8.280 nan 0.000 0.524 92 D N -0.146 120.219 120.400 -0.057 0.000 2.092 92 D HA -0.180 4.460 4.640 0.000 0.000 0.193 92 D C 2.339 178.726 176.300 0.145 0.000 0.994 92 D CA 1.631 55.710 54.000 0.131 0.000 0.828 92 D CB -0.506 40.356 40.800 0.103 0.000 0.963 92 D HN 0.294 nan 8.370 nan 0.000 0.450 93 A N 0.403 123.262 122.820 0.065 0.000 1.940 93 A HA -0.214 4.106 4.320 0.000 0.000 0.219 93 A C 2.604 180.233 177.584 0.074 0.000 1.176 93 A CA 1.493 53.566 52.037 0.060 0.000 0.631 93 A CB -0.948 18.069 19.000 0.027 0.000 0.814 93 A HN 0.360 nan 8.150 nan 0.000 0.446 94 C N -2.660 116.695 119.300 0.092 0.000 2.453 94 C HA -0.068 4.392 4.460 0.000 0.000 0.277 94 C C 2.465 177.527 174.990 0.120 0.000 1.262 94 C CA 0.982 60.059 59.018 0.097 0.000 1.718 94 C CB -1.490 26.319 27.740 0.115 0.000 2.031 94 C HN 0.744 nan 8.230 nan 0.000 0.480 95 Y N 1.987 122.328 120.300 0.068 0.000 2.384 95 Y HA -0.159 4.391 4.550 0.000 0.000 0.289 95 Y C 2.328 178.263 175.900 0.058 0.000 1.152 95 Y CA 1.591 59.741 58.100 0.082 0.000 1.258 95 Y CB -0.273 38.271 38.460 0.141 0.000 0.979 95 Y HN 0.360 nan 8.280 nan 0.000 0.549 96 E N -0.411 119.797 120.200 0.014 0.000 2.170 96 E HA -0.077 4.273 4.350 0.000 0.000 0.191 96 E C 1.117 177.668 176.600 -0.083 0.000 0.981 96 E CA 0.632 56.998 56.400 -0.056 0.000 0.830 96 E CB -0.174 29.546 29.700 0.033 0.000 0.775 96 E HN 0.586 nan 8.360 nan 0.000 0.470 97 N N 0.744 119.417 118.700 -0.046 0.000 2.280 97 N HA 0.020 4.760 4.740 0.000 0.000 0.192 97 N C -0.407 175.074 175.510 -0.049 0.000 1.109 97 N CA 0.025 53.053 53.050 -0.036 0.000 0.855 97 N CB 0.365 38.849 38.487 -0.006 0.000 0.974 97 N HN 0.119 nan 8.380 nan 0.000 0.482 98 N N 0.183 118.833 118.700 -0.084 0.000 2.782 98 N HA -0.149 4.591 4.740 0.000 0.000 0.251 98 N C -0.865 174.632 175.510 -0.021 0.000 1.101 98 N CA 0.300 53.305 53.050 -0.074 0.000 0.764 98 N CB -1.192 37.252 38.487 -0.072 0.000 1.122 98 N HN 0.307 nan 8.380 nan 0.000 0.561 99 I N 0.428 120.999 120.570 0.002 0.000 2.441 99 I HA 0.082 4.252 4.170 0.000 0.000 0.287 99 I C 1.143 177.284 176.117 0.039 0.000 1.049 99 I CA 0.208 61.522 61.300 0.023 0.000 1.381 99 I CB 1.143 39.164 38.000 0.034 0.000 1.409 99 I HN 0.177 nan 8.210 nan 0.000 0.523 100 S N 2.700 118.420 115.700 0.033 0.000 2.631 100 S HA 0.040 4.510 4.470 0.000 0.000 0.246 100 S C 0.581 175.197 174.600 0.027 0.000 1.068 100 S CA -0.462 57.760 58.200 0.037 0.000 0.995 100 S CB -0.139 63.084 63.200 0.038 0.000 0.944 100 S HN 0.720 nan 8.310 nan 0.000 0.529 101 N N 1.612 120.328 118.700 0.028 0.000 2.448 101 N HA 0.412 5.152 4.740 0.000 0.000 0.250 101 N C -1.245 174.290 175.510 0.042 0.000 1.136 101 N CA -0.166 52.902 53.050 0.030 0.000 0.953 101 N CB 0.151 38.652 38.487 0.023 0.000 1.251 101 N HN 0.321 nan 8.380 nan 0.000 0.502 102 I N 2.455 123.051 120.570 0.044 0.000 2.608 102 I HA 0.349 4.520 4.170 0.000 0.000 0.295 102 I C -0.538 175.639 176.117 0.100 0.000 1.049 102 I CA -1.122 60.226 61.300 0.080 0.000 1.063 102 I CB 2.175 40.220 38.000 0.075 0.000 1.248 102 I HN 0.038 nan 8.210 nan 0.000 0.424 103 V N 4.961 124.960 119.914 0.141 0.000 2.448 103 V HA 0.325 4.445 4.120 0.000 0.000 0.295 103 V C -1.123 175.118 176.094 0.244 0.000 1.025 103 V CA -0.721 61.667 62.300 0.147 0.000 0.859 103 V CB 1.652 33.533 31.823 0.096 0.000 0.988 103 V HN 0.528 nan 8.190 nan 0.000 0.431 104 Y N 3.979 124.340 120.300 0.101 0.000 2.341 104 Y HA 0.718 5.268 4.550 0.000 0.000 0.337 104 Y C 0.273 176.184 175.900 0.020 0.000 1.014 104 Y CA -1.026 57.140 58.100 0.110 0.000 1.111 104 Y CB 1.541 40.096 38.460 0.158 0.000 1.194 104 Y HN 0.703 nan 8.280 nan 0.000 0.462 105 A N 5.143 127.539 122.820 -0.706 0.000 2.343 105 A HA 0.492 4.812 4.320 0.000 0.000 0.305 105 A C 0.101 177.179 177.584 -0.843 0.000 1.308 105 A CA 0.036 51.786 52.037 -0.479 0.000 0.949 105 A CB -0.065 18.911 19.000 -0.041 0.000 1.148 105 A HN 0.782 nan 8.150 nan 0.000 0.545 106 S N 1.240 116.614 115.700 -0.544 0.000 2.397 106 S HA 0.808 5.278 4.470 0.000 0.000 0.261 106 S C 0.431 174.921 174.600 -0.183 0.000 1.151 106 S CA 0.371 58.373 58.200 -0.331 0.000 1.022 106 S CB 1.127 64.225 63.200 -0.170 0.000 1.187 106 S HN 1.157 nan 8.310 nan 0.000 0.473 107 T N -0.500 113.939 114.554 -0.193 0.000 2.840 107 T HA 0.371 4.722 4.350 0.000 0.000 0.317 107 T C 0.506 175.099 174.700 -0.178 0.000 1.401 107 T CA -0.417 61.618 62.100 -0.109 0.000 1.028 107 T CB 0.870 69.705 68.868 -0.055 0.000 1.317 107 T HN 0.523 nan 8.240 nan 0.000 0.495 108 I N 2.106 122.612 120.570 -0.105 0.000 2.830 108 I HA 0.043 4.213 4.170 0.000 0.000 0.263 108 I C 1.621 177.672 176.117 -0.110 0.000 1.230 108 I CA 1.132 62.405 61.300 -0.045 0.000 1.480 108 I CB 0.014 38.017 38.000 0.004 0.000 1.095 108 I HN 0.564 nan 8.210 nan 0.000 0.455 109 S N 1.236 116.862 115.700 -0.123 0.000 2.595 109 S HA 0.037 4.507 4.470 0.000 0.000 0.235 109 S C 1.963 176.392 174.600 -0.285 0.000 0.974 109 S CA 0.733 58.873 58.200 -0.100 0.000 0.942 109 S CB -0.228 62.996 63.200 0.040 0.000 0.766 109 S HN 0.666 nan 8.310 nan 0.000 0.536 110 A N 0.165 122.688 122.820 -0.495 0.000 2.121 110 A HA 0.087 4.407 4.320 0.000 0.000 0.218 110 A C 0.319 177.483 177.584 -0.699 0.000 1.154 110 A CA 0.869 52.516 52.037 -0.650 0.000 0.679 110 A CB -0.224 18.263 19.000 -0.855 0.000 0.795 110 A HN 0.482 nan 8.150 nan 0.000 0.458 111 Y N -1.933 118.084 120.300 -0.472 0.000 2.587 111 Y HA 0.529 5.079 4.550 0.000 0.000 0.337 111 Y C 1.184 176.572 175.900 -0.852 0.000 1.065 111 Y CA -0.654 56.894 58.100 -0.920 0.000 1.126 111 Y CB 1.664 39.047 38.460 -1.795 0.000 1.279 111 Y HN 0.094 nan 8.280 nan 0.000 0.489 112 S N -2.181 113.118 115.700 -0.667 0.000 2.597 112 S HA 0.032 4.502 4.470 0.000 0.000 0.275 112 S C -0.268 174.375 174.600 0.071 0.000 1.040 112 S CA -0.176 57.910 58.200 -0.189 0.000 1.187 112 S CB -0.261 62.890 63.200 -0.081 0.000 0.988 112 S HN 0.572 nan 8.310 nan 0.000 0.490 113 D N 3.064 123.438 120.400 -0.043 0.000 2.419 113 D HA 0.076 4.716 4.640 0.000 0.000 0.281 113 D C 0.893 177.418 176.300 0.375 0.000 1.398 113 D CA 0.452 54.521 54.000 0.114 0.000 1.047 113 D CB 0.318 41.138 40.800 0.035 0.000 1.115 113 D HN 0.512 nan 8.370 nan 0.000 0.540 114 E N 1.295 121.596 120.200 0.167 0.000 2.267 114 E HA -0.161 4.189 4.350 0.000 0.000 0.197 114 E C 1.419 178.024 176.600 0.008 0.000 0.998 114 E CA 1.016 57.450 56.400 0.056 0.000 0.830 114 E CB 0.284 29.968 29.700 -0.026 0.000 0.751 114 E HN 0.454 nan 8.360 nan 0.000 0.491 115 T N -0.213 114.370 114.554 0.049 0.000 2.915 115 T HA -0.060 4.290 4.350 0.000 0.000 0.269 115 T C 1.597 176.316 174.700 0.032 0.000 1.071 115 T CA 1.118 63.234 62.100 0.027 0.000 1.132 115 T CB 0.056 68.939 68.868 0.025 0.000 0.878 115 T HN 0.068 nan 8.240 nan 0.000 0.479 116 S N 0.821 116.591 115.700 0.117 0.000 2.577 116 S HA 0.307 4.777 4.470 0.000 0.000 0.219 116 S C 0.522 175.079 174.600 -0.072 0.000 0.962 116 S CA -0.246 58.025 58.200 0.117 0.000 0.921 116 S CB -0.186 63.173 63.200 0.265 0.000 0.789 116 S HN 0.373 nan 8.310 nan 0.000 0.497 117 L N 3.046 124.057 121.223 -0.353 0.000 2.525 117 L HA 0.182 4.522 4.340 0.000 0.000 0.278 117 L C -2.056 174.669 176.870 -0.241 0.000 1.218 117 L CA -1.269 53.159 54.840 -0.686 0.000 0.878 117 L CB -0.367 41.132 42.059 -0.933 0.000 1.127 117 L HN 0.061 nan 8.230 nan 0.000 0.492 118 P HA 0.160 nan 4.420 nan 0.000 0.278 118 P C -1.303 175.813 177.300 -0.306 0.000 1.258 118 P CA -0.601 62.306 63.100 -0.320 0.000 0.811 118 P CB 0.504 32.215 31.700 0.018 0.000 1.063 119 W N 1.841 122.978 121.300 -0.272 0.000 2.361 119 W HA 0.212 4.872 4.660 0.000 0.000 0.309 119 W C 0.325 176.622 176.519 -0.370 0.000 1.122 119 W CA -0.174 56.883 57.345 -0.481 0.000 1.208 119 W CB 0.169 29.026 29.460 -1.005 0.000 1.246 119 W HN 0.415 nan 8.180 nan 0.000 0.490 120 N N 0.620 119.283 118.700 -0.061 0.000 2.502 120 N HA 0.185 4.925 4.740 0.000 0.000 0.280 120 N C 0.207 175.710 175.510 -0.011 0.000 1.223 120 N CA -0.658 52.383 53.050 -0.016 0.000 0.966 120 N CB 0.573 39.069 38.487 0.015 0.000 1.203 120 N HN 0.156 nan 8.380 nan 0.000 0.565 121 E N -0.567 119.663 120.200 0.051 0.000 2.515 121 E HA -0.019 4.331 4.350 0.000 0.000 0.201 121 E C 0.450 177.073 176.600 0.037 0.000 1.071 121 E CA 0.805 57.247 56.400 0.070 0.000 0.880 121 E CB -0.127 29.573 29.700 0.000 0.000 0.828 121 E HN 0.547 nan 8.360 nan 0.000 0.540 122 K N 0.231 120.642 120.400 0.018 0.000 2.352 122 K HA 0.035 4.355 4.320 0.000 0.000 0.194 122 K C 0.426 177.030 176.600 0.006 0.000 1.038 122 K CA -0.090 56.202 56.287 0.009 0.000 1.023 122 K CB 0.373 32.875 32.500 0.003 0.000 0.840 122 K HN -0.010 nan 8.250 nan 0.000 0.519 123 E N 1.788 121.979 120.200 -0.015 0.000 2.465 123 E HA -0.078 4.272 4.350 0.000 0.000 0.260 123 E C -0.783 175.819 176.600 0.004 0.000 0.980 123 E CA -0.145 56.224 56.400 -0.051 0.000 0.927 123 E CB 0.345 29.902 29.700 -0.239 0.000 0.934 123 E HN -0.084 nan 8.360 nan 0.000 0.459 124 L N 7.776 128.986 121.223 -0.021 0.000 2.562 124 L HA 0.183 4.523 4.340 0.000 0.000 0.271 124 L C -2.057 174.792 176.870 -0.035 0.000 1.167 124 L CA -1.110 53.718 54.840 -0.020 0.000 0.917 124 L CB 0.046 42.086 42.059 -0.031 0.000 1.187 124 L HN 0.637 nan 8.230 nan 0.000 0.482 125 P HA 0.101 nan 4.420 nan 0.000 0.266 125 P C -0.876 176.352 177.300 -0.121 0.000 1.195 125 P CA -0.054 62.987 63.100 -0.097 0.000 0.768 125 P CB 0.551 32.180 31.700 -0.119 0.000 0.838 126 L N 5.224 126.343 121.223 -0.173 0.000 2.420 126 L HA 0.372 4.712 4.340 0.000 0.000 0.260 126 L C -2.662 174.112 176.870 -0.161 0.000 1.508 126 L CA -1.762 52.989 54.840 -0.148 0.000 0.835 126 L CB 1.165 43.142 42.059 -0.137 0.000 1.018 126 L HN 0.177 nan 8.230 nan 0.000 0.520 127 P HA 0.119 nan 4.420 nan 0.000 0.264 127 P C -0.169 177.084 177.300 -0.079 0.000 1.183 127 P CA 0.290 63.306 63.100 -0.139 0.000 0.763 127 P CB 0.852 32.463 31.700 -0.149 0.000 0.807 128 D N 1.418 121.794 120.400 -0.041 0.000 2.271 128 D HA 0.105 4.745 4.640 0.000 0.000 0.206 128 D C 0.759 177.066 176.300 0.012 0.000 0.967 128 D CA 0.891 54.896 54.000 0.008 0.000 0.867 128 D CB 0.225 41.062 40.800 0.061 0.000 0.960 128 D HN 0.261 nan 8.370 nan 0.000 0.509 132 G N 1.170 109.722 108.800 -0.415 0.000 2.418 132 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 132 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 132 G C 1.400 176.083 174.900 -0.363 0.000 1.158 132 G CA 1.867 46.711 45.100 -0.427 0.000 0.771 132 G HN 0.323 nan 8.290 nan 0.000 0.545 133 V N 0.892 120.629 119.914 -0.296 0.000 2.252 133 V HA -0.229 3.891 4.120 0.000 0.000 0.249 133 V C 2.983 178.939 176.094 -0.231 0.000 1.056 133 V CA 2.339 64.508 62.300 -0.219 0.000 1.022 133 V CB -0.884 30.837 31.823 -0.169 0.000 0.641 133 V HN 0.449 nan 8.190 nan 0.000 0.445 134 S N -0.940 114.554 115.700 -0.344 0.000 2.370 134 S HA -0.222 4.248 4.470 0.000 0.000 0.226 134 S C 2.137 176.633 174.600 -0.174 0.000 1.033 134 S CA 1.467 59.520 58.200 -0.245 0.000 1.011 134 S CB -0.232 62.757 63.200 -0.353 0.000 0.852 134 S HN 0.473 nan 8.310 nan 0.000 0.457 135 K N 0.730 120.959 120.400 -0.285 0.000 2.026 135 K HA -0.029 4.292 4.320 0.000 0.000 0.208 135 K C 2.069 178.601 176.600 -0.114 0.000 1.048 135 K CA 0.844 57.031 56.287 -0.166 0.000 0.929 135 K CB -0.975 31.309 32.500 -0.359 0.000 0.713 135 K HN 0.323 nan 8.250 nan 0.000 0.439 136 L N 1.124 122.239 121.223 -0.179 0.000 2.012 136 L HA -0.207 4.133 4.340 0.000 0.000 0.210 136 L C 2.389 179.210 176.870 -0.082 0.000 1.073 136 L CA 1.923 56.669 54.840 -0.158 0.000 0.748 136 L CB -0.766 41.219 42.059 -0.124 0.000 0.891 136 L HN 0.181 nan 8.230 nan 0.000 0.431 137 A N -1.463 121.334 122.820 -0.039 0.000 1.892 137 A HA -0.291 4.029 4.320 0.000 0.000 0.218 137 A C 2.407 179.984 177.584 -0.012 0.000 1.188 137 A CA 2.143 54.190 52.037 0.016 0.000 0.631 137 A CB -1.441 17.568 19.000 0.016 0.000 0.822 137 A HN 0.602 nan 8.150 nan 0.000 0.447 138 C N -0.998 118.246 119.300 -0.095 0.000 2.453 138 C HA -0.063 4.397 4.460 0.000 0.000 0.277 138 C C 2.571 177.378 174.990 -0.304 0.000 1.262 138 C CA 0.894 59.770 59.018 -0.237 0.000 1.718 138 C CB -1.405 26.062 27.740 -0.455 0.000 2.031 138 C HN 0.680 nan 8.230 nan 0.000 0.480 139 E N 0.005 120.034 120.200 -0.284 0.000 2.086 139 E HA -0.269 4.081 4.350 0.000 0.000 0.205 139 E C 1.961 178.438 176.600 -0.206 0.000 1.027 139 E CA 1.600 57.856 56.400 -0.239 0.000 0.830 139 E CB -0.286 29.243 29.700 -0.285 0.000 0.751 139 E HN 0.719 nan 8.360 nan 0.000 0.456 140 H N -0.053 118.978 119.070 -0.066 0.000 2.428 140 H HA -0.020 4.536 4.556 0.000 0.000 0.296 140 H C 2.263 177.593 175.328 0.003 0.000 1.062 140 H CA 0.837 56.861 56.048 -0.040 0.000 1.350 140 H CB -0.126 29.609 29.762 -0.044 0.000 1.403 140 H HN 0.198 nan 8.280 nan 0.000 0.533 141 I N 0.082 120.736 120.570 0.140 0.000 2.091 141 I HA -0.229 3.941 4.170 0.000 0.000 0.239 141 I C 2.817 179.101 176.117 0.279 0.000 1.061 141 I CA 1.503 62.937 61.300 0.223 0.000 1.317 141 I CB -0.629 37.494 38.000 0.204 0.000 1.031 141 I HN 0.235 nan 8.210 nan 0.000 0.401 142 G N 0.521 109.389 108.800 0.112 0.000 2.440 142 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 142 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 142 G C 1.349 176.213 174.900 -0.061 0.000 1.154 142 G CA 1.256 46.260 45.100 -0.160 0.000 0.767 142 G HN 0.480 nan 8.290 nan 0.000 0.552 143 N N 0.210 118.902 118.700 -0.013 0.000 2.094 143 N HA -0.101 4.639 4.740 0.000 0.000 0.191 143 N C 2.146 177.668 175.510 0.021 0.000 1.023 143 N CA 1.042 54.098 53.050 0.010 0.000 0.857 143 N CB -0.178 38.351 38.487 0.070 0.000 1.013 143 N HN 0.340 nan 8.380 nan 0.000 0.426 144 I N -0.142 120.455 120.570 0.044 0.000 2.202 144 I HA -0.263 3.907 4.170 0.000 0.000 0.242 144 I C 1.614 177.671 176.117 -0.101 0.000 1.091 144 I CA 1.148 62.426 61.300 -0.036 0.000 1.368 144 I CB -0.360 37.599 38.000 -0.068 0.000 1.058 144 I HN 0.141 nan 8.210 nan 0.000 0.410 145 Y N 0.876 121.122 120.300 -0.090 0.000 2.207 145 Y HA -0.254 4.296 4.550 0.000 0.000 0.287 145 Y C 2.967 178.799 175.900 -0.113 0.000 1.156 145 Y CA 1.697 59.726 58.100 -0.118 0.000 1.182 145 Y CB -0.559 37.807 38.460 -0.157 0.000 0.979 145 Y HN 0.081 nan 8.280 nan 0.000 0.521 146 S N -0.371 115.343 115.700 0.024 0.000 2.356 146 S HA -0.176 4.294 4.470 0.000 0.000 0.223 146 S C 2.046 176.639 174.600 -0.012 0.000 1.032 146 S CA 1.289 59.485 58.200 -0.007 0.000 1.005 146 S CB -0.176 63.007 63.200 -0.029 0.000 0.867 146 S HN 0.409 nan 8.310 nan 0.000 0.449 147 R N 0.876 121.358 120.500 -0.029 0.000 2.062 147 R HA 0.096 4.436 4.340 0.000 0.000 0.229 147 R C 2.150 178.417 176.300 -0.055 0.000 1.128 147 R CA 0.964 57.042 56.100 -0.037 0.000 0.960 147 R CB -0.125 30.150 30.300 -0.041 0.000 0.855 147 R HN 0.275 nan 8.270 nan 0.000 0.432 148 K N 0.074 120.414 120.400 -0.100 0.000 2.323 148 K HA 0.058 4.379 4.320 0.000 0.000 0.197 148 K C 1.126 177.638 176.600 -0.147 0.000 1.043 148 K CA 0.584 56.792 56.287 -0.133 0.000 0.997 148 K CB 0.506 32.892 32.500 -0.190 0.000 0.807 148 K HN 0.024 nan 8.250 nan 0.000 0.497 149 K N -0.491 119.825 120.400 -0.139 0.000 2.447 149 K HA 0.130 4.450 4.320 0.000 0.000 0.205 149 K C 0.304 176.954 176.600 0.083 0.000 1.059 149 K CA 0.299 56.508 56.287 -0.129 0.000 1.065 149 K CB 1.641 33.939 32.500 -0.336 0.000 0.885 149 K HN 0.207 nan 8.250 nan 0.000 0.545 150 G N 1.848 110.682 108.800 0.057 0.000 2.153 150 G HA2 -0.246 3.714 3.960 0.000 0.000 0.252 150 G HA3 -0.246 3.714 3.960 0.000 0.000 0.252 150 G C 0.026 174.981 174.900 0.092 0.000 0.994 150 G CA -0.044 45.105 45.100 0.082 0.000 0.698 150 G HN 0.037 nan 8.290 nan 0.000 0.521 151 L N -0.736 120.540 121.223 0.088 0.000 2.479 151 L HA 0.583 4.923 4.340 0.000 0.000 0.248 151 L C 1.161 178.040 176.870 0.014 0.000 1.205 151 L CA -0.597 54.275 54.840 0.053 0.000 0.817 151 L CB 1.074 43.144 42.059 0.018 0.000 1.162 151 L HN 0.236 nan 8.230 nan 0.000 0.486 152 C N 1.899 121.198 119.300 -0.001 0.000 3.401 152 C HA 0.448 4.908 4.460 0.000 0.000 0.204 152 C C 0.270 175.260 174.990 -0.000 0.000 1.522 152 C CA -1.005 58.018 59.018 0.009 0.000 1.409 152 C CB -1.403 26.353 27.740 0.026 0.000 1.967 152 C HN 0.417 nan 8.230 nan 0.000 0.496 153 I N 2.011 122.554 120.570 -0.044 0.000 2.396 153 I HA 0.159 4.329 4.170 0.000 0.000 0.289 153 I C 0.275 176.408 176.117 0.027 0.000 1.056 153 I CA 0.426 61.693 61.300 -0.055 0.000 1.365 153 I CB 0.663 38.534 38.000 -0.215 0.000 1.407 153 I HN 0.327 nan 8.210 nan 0.000 0.509 154 K N 5.748 126.202 120.400 0.091 0.000 2.292 154 K HA 0.298 4.618 4.320 0.000 0.000 0.270 154 K C -0.697 175.996 176.600 0.154 0.000 1.062 154 K CA -0.299 56.093 56.287 0.175 0.000 0.916 154 K CB 0.541 33.155 32.500 0.190 0.000 1.166 154 K HN 0.479 nan 8.250 nan 0.000 0.458 155 N N 3.923 122.689 118.700 0.111 0.000 2.415 155 N HA 0.133 4.873 4.740 0.000 0.000 0.246 155 N C -0.866 174.642 175.510 -0.003 0.000 1.078 155 N CA -0.318 52.777 53.050 0.075 0.000 0.942 155 N CB 0.553 39.055 38.487 0.025 0.000 1.140 155 N HN 0.188 nan 8.380 nan 0.000 0.501 156 L N 2.720 123.853 121.223 -0.150 0.000 2.265 156 L HA 0.373 4.713 4.340 0.000 0.000 0.288 156 L C 0.558 177.094 176.870 -0.557 0.000 1.058 156 L CA -0.589 54.020 54.840 -0.386 0.000 0.809 156 L CB 0.815 42.441 42.059 -0.723 0.000 1.179 156 L HN 0.356 nan 8.230 nan 0.000 0.429 157 R N 3.455 123.742 120.500 -0.355 0.000 2.408 157 R HA 0.311 4.651 4.340 0.000 0.000 0.308 157 R C -0.896 175.274 176.300 -0.217 0.000 1.210 157 R CA -0.475 55.463 56.100 -0.269 0.000 1.115 157 R CB 0.129 30.347 30.300 -0.136 0.000 1.127 157 R HN 0.299 nan 8.270 nan 0.000 0.523 158 F N 1.571 121.492 119.950 -0.049 0.000 2.518 158 F HA 0.125 4.652 4.527 0.000 0.000 0.359 158 F C 1.437 177.215 175.800 -0.036 0.000 1.118 158 F CA -0.206 57.777 58.000 -0.028 0.000 1.287 158 F CB 0.321 39.299 39.000 -0.038 0.000 1.132 158 F HN 0.478 nan 8.300 nan 0.000 0.587 159 A N 3.312 126.261 122.820 0.215 0.000 2.281 159 A HA 0.108 4.428 4.320 0.000 0.000 0.271 159 A C 0.037 177.625 177.584 0.006 0.000 1.196 159 A CA -0.530 51.536 52.037 0.050 0.000 0.807 159 A CB -0.125 18.964 19.000 0.149 0.000 1.138 159 A HN 0.696 nan 8.150 nan 0.000 0.506 160 H N 0.057 119.185 119.070 0.098 0.000 3.082 160 H HA 0.213 4.769 4.556 0.000 0.000 0.275 160 H C -0.631 174.880 175.328 0.304 0.000 1.032 160 H CA 0.174 56.282 56.048 0.100 0.000 1.477 160 H CB -0.381 29.282 29.762 -0.165 0.000 1.520 160 H HN 0.293 nan 8.280 nan 0.000 0.521 161 L N 5.161 126.595 121.223 0.351 0.000 2.395 161 L HA 0.187 4.527 4.340 0.000 0.000 0.269 161 L C 0.150 177.311 176.870 0.484 0.000 1.133 161 L CA -0.221 54.809 54.840 0.317 0.000 0.812 161 L CB 0.019 42.167 42.059 0.149 0.000 1.125 161 L HN 0.540 nan 8.230 nan 0.000 0.452 162 Y N -0.332 120.222 120.300 0.423 0.000 2.655 162 Y HA 0.974 5.524 4.550 0.000 0.000 0.336 162 Y C -0.062 176.234 175.900 0.661 0.000 1.154 162 Y CA -0.740 57.626 58.100 0.444 0.000 1.055 162 Y CB 1.464 40.147 38.460 0.372 0.000 1.295 162 Y HN 0.716 nan 8.280 nan 0.000 0.465 163 G N 0.277 109.635 108.800 0.929 0.000 2.393 163 G HA2 0.323 4.283 3.960 0.000 0.000 0.264 163 G HA3 0.323 4.283 3.960 0.000 0.000 0.264 163 G C -2.446 173.064 174.900 1.017 0.000 1.221 163 G CA -0.765 44.931 45.100 0.993 0.000 0.912 163 G HN 0.917 nan 8.290 nan 0.000 0.483 164 F N 2.390 122.803 119.950 0.771 0.000 2.404 164 F HA 0.666 5.193 4.527 0.000 0.000 0.354 164 F C 0.668 176.748 175.800 0.468 0.000 1.122 164 F CA -0.112 58.174 58.000 0.475 0.000 1.080 164 F CB 0.518 39.690 39.000 0.286 0.000 1.131 164 F HN 0.730 nan 8.300 nan 0.000 0.471 165 N N 4.254 122.783 118.700 -0.286 0.000 2.825 165 N HA -0.210 4.530 4.740 0.000 0.000 0.253 165 N C -0.759 174.695 175.510 -0.093 0.000 1.097 165 N CA 0.473 53.243 53.050 -0.466 0.000 0.673 165 N CB -0.511 37.311 38.487 -1.108 0.000 0.923 165 N HN 0.922 nan 8.380 nan 0.000 0.561 173 N N 1.083 119.505 118.700 -0.463 0.000 2.432 173 N HA 0.136 4.876 4.740 0.000 0.000 0.174 173 N C 1.523 176.974 175.510 -0.099 0.000 1.037 173 N CA 0.458 53.345 53.050 -0.273 0.000 0.892 173 N CB 0.090 38.498 38.487 -0.133 0.000 1.049 173 N HN 0.311 nan 8.380 nan 0.000 0.442 174 R N 0.546 120.960 120.500 -0.143 0.000 2.080 174 R HA -0.073 4.267 4.340 0.000 0.000 0.236 174 R C 1.911 178.281 176.300 0.118 0.000 1.137 174 R CA 1.284 57.368 56.100 -0.026 0.000 0.943 174 R CB -0.347 29.911 30.300 -0.071 0.000 0.846 174 R HN 0.100 nan 8.270 nan 0.000 0.431 175 F N 0.250 120.132 119.950 -0.113 0.000 2.087 175 F HA -0.251 4.276 4.527 0.000 0.000 0.299 175 F C 2.332 178.056 175.800 -0.127 0.000 1.100 175 F CA 0.864 58.784 58.000 -0.134 0.000 1.226 175 F CB -1.146 37.743 39.000 -0.186 0.000 0.983 175 F HN -0.044 nan 8.300 nan 0.000 0.479 176 F N 0.562 120.464 119.950 -0.080 0.000 2.120 176 F HA -0.221 4.306 4.527 0.000 0.000 0.300 176 F C 2.471 178.179 175.800 -0.154 0.000 1.095 176 F CA 1.352 59.199 58.000 -0.255 0.000 1.249 176 F CB -1.225 37.777 39.000 0.004 0.000 0.995 176 F HN 0.023 nan 8.300 nan 0.000 0.480 177 R N -0.496 120.105 120.500 0.169 0.000 2.100 177 R HA -0.057 4.283 4.340 0.000 0.000 0.220 177 R C 2.068 178.439 176.300 0.119 0.000 1.091 177 R CA 0.659 56.828 56.100 0.116 0.000 0.986 177 R CB -0.468 29.899 30.300 0.112 0.000 0.888 177 R HN 0.360 nan 8.270 nan 0.000 0.444 178 Q N 0.387 120.265 119.800 0.130 0.000 2.084 178 Q HA -0.114 4.227 4.340 0.000 0.000 0.202 178 Q C 2.063 178.116 176.000 0.088 0.000 0.978 178 Q CA 1.851 57.734 55.803 0.133 0.000 0.844 178 Q CB -0.050 28.769 28.738 0.136 0.000 0.898 178 Q HN 0.335 nan 8.270 nan 0.000 0.426 179 A N -0.100 122.719 122.820 -0.002 0.000 1.975 179 A HA -0.103 4.217 4.320 0.000 0.000 0.215 179 A C 1.760 179.449 177.584 0.176 0.000 1.170 179 A CA 0.365 52.393 52.037 -0.015 0.000 0.656 179 A CB -0.583 18.285 19.000 -0.221 0.000 0.821 179 A HN 0.442 nan 8.150 nan 0.000 0.449 180 F N 1.069 121.085 119.950 0.109 0.000 2.120 180 F HA -0.276 4.251 4.527 0.000 0.000 0.300 180 F C 2.094 177.959 175.800 0.107 0.000 1.095 180 F CA 2.418 60.587 58.000 0.282 0.000 1.249 180 F CB -0.551 38.514 39.000 0.109 0.000 0.995 180 F HN 0.464 nan 8.300 nan 0.000 0.480 181 H N -0.905 118.228 119.070 0.106 0.000 2.535 181 H HA 0.248 4.804 4.556 0.000 0.000 0.273 181 H C 1.483 176.797 175.328 -0.023 0.000 0.983 181 H CA 0.409 56.437 56.048 -0.033 0.000 1.238 181 H CB -0.220 29.588 29.762 0.077 0.000 1.412 181 H HN 0.350 nan 8.280 nan 0.000 0.562 182 G N 1.203 110.074 108.800 0.118 0.000 2.325 182 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 182 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 182 G C -0.195 174.745 174.900 0.067 0.000 1.108 182 G CA 0.229 45.371 45.100 0.069 0.000 0.881 182 G HN 0.518 nan 8.290 nan 0.000 0.494 183 E N -0.710 119.539 120.200 0.083 0.000 2.254 183 E HA 0.549 4.899 4.350 0.000 0.000 0.258 183 E C 0.126 176.743 176.600 0.028 0.000 1.033 183 E CA -0.828 55.610 56.400 0.064 0.000 0.893 183 E CB 0.874 30.634 29.700 0.099 0.000 1.204 183 E HN 0.279 nan 8.360 nan 0.000 0.425 184 Q N 2.170 121.982 119.800 0.019 0.000 2.279 184 Q HA 0.203 4.543 4.340 0.000 0.000 0.256 184 Q C -0.975 175.014 176.000 -0.019 0.000 0.937 184 Q CA -0.826 54.972 55.803 -0.008 0.000 0.933 184 Q CB 0.673 29.410 28.738 -0.003 0.000 1.189 184 Q HN 0.350 nan 8.270 nan 0.000 0.417 185 L N 3.686 124.854 121.223 -0.091 0.000 2.453 185 L HA 0.175 4.515 4.340 0.000 0.000 0.272 185 L C 0.123 176.952 176.870 -0.070 0.000 1.182 185 L CA 0.779 55.520 54.840 -0.166 0.000 0.858 185 L CB 1.113 42.876 42.059 -0.492 0.000 1.120 185 L HN 0.687 nan 8.230 nan 0.000 0.474 186 T N 2.573 117.153 114.554 0.044 0.000 2.864 186 T HA 0.618 4.968 4.350 0.000 0.000 0.310 186 T C -0.223 174.566 174.700 0.150 0.000 1.040 186 T CA -0.685 61.462 62.100 0.079 0.000 0.977 186 T CB 0.482 69.398 68.868 0.081 0.000 0.976 186 T HN 0.259 nan 8.240 nan 0.000 0.459 187 L N 3.410 124.703 121.223 0.116 0.000 2.309 187 L HA 0.418 4.758 4.340 0.000 0.000 0.282 187 L C 1.664 178.611 176.870 0.129 0.000 1.036 187 L CA -1.136 53.802 54.840 0.162 0.000 0.806 187 L CB 1.316 43.467 42.059 0.154 0.000 1.220 187 L HN 0.753 nan 8.230 nan 0.000 0.429 188 H N 2.447 121.557 119.070 0.066 0.000 3.170 188 H HA 0.069 4.625 4.556 0.000 0.000 0.308 188 H C 0.567 175.912 175.328 0.028 0.000 1.006 188 H CA 1.231 57.302 56.048 0.039 0.000 1.145 188 H CB 0.456 30.235 29.762 0.028 0.000 1.647 188 H HN 0.724 nan 8.280 nan 0.000 0.883 189 A N 0.414 123.432 122.820 0.330 0.000 2.621 189 A HA 0.139 4.459 4.320 0.000 0.000 0.267 189 A C 0.431 178.072 177.584 0.095 0.000 1.506 189 A CA -0.363 51.783 52.037 0.183 0.000 0.873 189 A CB -0.127 19.012 19.000 0.232 0.000 1.577 189 A HN 0.672 nan 8.150 nan 0.000 0.536 190 N N 1.190 119.924 118.700 0.056 0.000 2.421 190 N HA 0.099 4.839 4.740 0.000 0.000 0.260 190 N C -0.067 175.462 175.510 0.033 0.000 1.173 190 N CA 0.390 53.453 53.050 0.022 0.000 0.960 190 N CB -0.109 38.377 38.487 -0.001 0.000 1.273 190 N HN 0.611 nan 8.380 nan 0.000 0.497 191 S N 1.678 117.408 115.700 0.050 0.000 2.549 191 S HA 0.135 4.605 4.470 0.000 0.000 0.286 191 S C 0.904 175.534 174.600 0.050 0.000 1.314 191 S CA -0.414 57.825 58.200 0.065 0.000 1.062 191 S CB 1.772 65.037 63.200 0.108 0.000 0.865 191 S HN 0.405 nan 8.310 nan 0.000 0.498 192 V N 1.497 121.440 119.914 0.049 0.000 3.071 192 V HA 0.455 4.575 4.120 0.000 0.000 0.244 192 V C 0.666 176.792 176.094 0.053 0.000 1.644 192 V CA 0.562 62.888 62.300 0.043 0.000 1.090 192 V CB -0.568 31.273 31.823 0.030 0.000 0.981 192 V HN 1.231 nan 8.190 nan 0.000 0.422 193 A N 2.056 124.911 122.820 0.057 0.000 2.511 193 A HA 0.452 4.772 4.320 0.000 0.000 0.242 193 A C 0.086 177.718 177.584 0.080 0.000 1.069 193 A CA 0.344 52.424 52.037 0.071 0.000 0.763 193 A CB -0.081 18.956 19.000 0.062 0.000 1.001 193 A HN 0.601 nan 8.150 nan 0.000 0.498 194 K N 2.010 122.478 120.400 0.113 0.000 2.159 194 K HA 0.539 4.859 4.320 0.000 0.000 0.266 194 K C -0.522 176.165 176.600 0.145 0.000 0.975 194 K CA -0.348 56.005 56.287 0.111 0.000 0.865 194 K CB 1.761 34.291 32.500 0.050 0.000 1.087 194 K HN 0.727 nan 8.250 nan 0.000 0.446 195 R N 1.620 122.151 120.500 0.051 0.000 2.628 195 R HA 0.158 4.498 4.340 0.000 0.000 0.288 195 R C -0.964 175.198 176.300 -0.230 0.000 0.980 195 R CA -0.797 55.241 56.100 -0.102 0.000 0.891 195 R CB 2.276 32.345 30.300 -0.385 0.000 1.188 195 R HN 0.622 nan 8.270 nan 0.000 0.450 196 E N 3.264 123.425 120.200 -0.065 0.000 2.180 196 E HA 0.173 4.523 4.350 0.000 0.000 0.283 196 E C -1.159 175.381 176.600 -0.100 0.000 1.061 196 E CA -0.212 56.192 56.400 0.007 0.000 0.861 196 E CB 0.529 30.316 29.700 0.145 0.000 1.056 196 E HN 0.270 nan 8.360 nan 0.000 0.407 197 F N 4.337 124.422 119.950 0.226 0.000 2.443 197 F HA 0.392 4.919 4.527 0.000 0.000 0.335 197 F C -0.205 175.917 175.800 0.538 0.000 1.104 197 F CA -1.034 57.187 58.000 0.367 0.000 1.013 197 F CB 1.254 40.335 39.000 0.136 0.000 1.136 197 F HN 0.352 nan 8.300 nan 0.000 0.470 198 L N 4.458 126.099 121.223 0.696 0.000 2.381 198 L HA 0.483 4.823 4.340 0.000 0.000 0.274 198 L C -1.462 175.462 176.870 0.090 0.000 0.988 198 L CA -0.786 54.307 54.840 0.423 0.000 0.824 198 L CB 0.918 43.159 42.059 0.304 0.000 1.263 198 L HN 0.491 nan 8.230 nan 0.000 0.410 199 Y N 4.051 124.221 120.300 -0.216 0.000 2.425 199 Y HA 0.395 4.945 4.550 0.000 0.000 0.331 199 Y C 1.197 176.816 175.900 -0.468 0.000 1.157 199 Y CA -0.036 57.685 58.100 -0.630 0.000 1.372 199 Y CB 1.605 39.858 38.460 -0.345 0.000 1.253 199 Y HN 0.847 nan 8.280 nan 0.000 0.536 200 A N 5.492 127.828 122.820 -0.805 0.000 1.940 200 A HA -0.209 4.111 4.320 0.000 0.000 0.219 200 A C 2.203 179.129 177.584 -1.095 0.000 1.176 200 A CA 1.923 53.277 52.037 -1.138 0.000 0.631 200 A CB -0.490 17.321 19.000 -1.982 0.000 0.814 200 A HN 0.831 nan 8.150 nan 0.000 0.446 201 K N -0.014 119.579 120.400 -1.346 0.000 2.020 201 K HA -0.197 4.123 4.320 0.000 0.000 0.212 201 K C 1.590 178.048 176.600 -0.237 0.000 1.050 201 K CA 2.043 57.937 56.287 -0.656 0.000 0.929 201 K CB -0.238 31.728 32.500 -0.891 0.000 0.714 201 K HN 0.457 nan 8.250 nan 0.000 0.443 202 D N -0.394 119.924 120.400 -0.137 0.000 2.117 202 D HA -0.125 4.515 4.640 0.000 0.000 0.197 202 D C 1.761 178.143 176.300 0.136 0.000 0.987 202 D CA 1.373 55.481 54.000 0.180 0.000 0.829 202 D CB -0.297 40.695 40.800 0.320 0.000 0.961 202 D HN 0.312 nan 8.370 nan 0.000 0.460 203 A N 1.291 124.057 122.820 -0.091 0.000 1.883 203 A HA -0.129 4.191 4.320 0.000 0.000 0.217 203 A C 2.364 179.855 177.584 -0.156 0.000 1.186 203 A CA 2.545 54.465 52.037 -0.195 0.000 0.624 203 A CB -0.878 17.762 19.000 -0.599 0.000 0.822 203 A HN 0.242 nan 8.150 nan 0.000 0.444 204 A N -0.421 122.293 122.820 -0.176 0.000 1.940 204 A HA -0.223 4.097 4.320 0.000 0.000 0.219 204 A C 2.136 179.737 177.584 0.027 0.000 1.176 204 A CA 2.159 54.153 52.037 -0.071 0.000 0.631 204 A CB -0.507 18.466 19.000 -0.045 0.000 0.814 204 A HN 0.586 nan 8.150 nan 0.000 0.446 205 K N 0.272 120.722 120.400 0.084 0.000 2.032 205 K HA -0.185 4.135 4.320 0.000 0.000 0.209 205 K C 2.341 179.028 176.600 0.146 0.000 1.048 205 K CA 1.915 58.330 56.287 0.212 0.000 0.927 205 K CB -0.227 32.466 32.500 0.321 0.000 0.712 205 K HN 0.638 nan 8.250 nan 0.000 0.441 206 S N -0.105 115.440 115.700 -0.257 0.000 2.399 206 S HA -0.094 4.376 4.470 0.000 0.000 0.231 206 S C 2.000 176.513 174.600 -0.146 0.000 1.022 206 S CA 1.261 59.090 58.200 -0.618 0.000 0.983 206 S CB -0.451 62.012 63.200 -1.229 0.000 0.803 206 S HN 0.129 nan 8.310 nan 0.000 0.480 207 V N 2.415 122.322 119.914 -0.012 0.000 2.343 207 V HA -0.118 4.002 4.120 0.000 0.000 0.247 207 V C 2.557 178.682 176.094 0.052 0.000 1.051 207 V CA 1.457 63.784 62.300 0.045 0.000 1.036 207 V CB -0.758 31.106 31.823 0.068 0.000 0.654 207 V HN 0.463 nan 8.190 nan 0.000 0.451 208 I N -0.855 119.770 120.570 0.092 0.000 2.226 208 I HA -0.221 3.949 4.170 0.000 0.000 0.245 208 I C 2.418 178.570 176.117 0.058 0.000 1.100 208 I CA 1.903 63.252 61.300 0.081 0.000 1.374 208 I CB -1.329 36.742 38.000 0.119 0.000 1.057 208 I HN 0.296 nan 8.210 nan 0.000 0.413 209 Y N 1.143 121.436 120.300 -0.012 0.000 2.314 209 Y HA -0.019 4.531 4.550 0.000 0.000 0.293 209 Y C 2.650 178.512 175.900 -0.064 0.000 1.129 209 Y CA 1.204 59.301 58.100 -0.006 0.000 1.201 209 Y CB -0.573 37.925 38.460 0.063 0.000 0.999 209 Y HN 0.105 nan 8.280 nan 0.000 0.541 210 A N -0.249 122.591 122.820 0.033 0.000 1.872 210 A HA -0.128 4.192 4.320 0.000 0.000 0.214 210 A C 2.197 179.762 177.584 -0.033 0.000 1.187 210 A CA 1.178 53.174 52.037 -0.068 0.000 0.614 210 A CB -1.068 17.872 19.000 -0.099 0.000 0.826 210 A HN 0.446 nan 8.150 nan 0.000 0.442 211 L N -0.567 120.651 121.223 -0.010 0.000 2.189 211 L HA -0.245 4.096 4.340 0.000 0.000 0.214 211 L C 2.462 179.318 176.870 -0.023 0.000 1.097 211 L CA 1.566 56.402 54.840 -0.006 0.000 0.764 211 L CB -0.285 41.775 42.059 0.000 0.000 0.900 211 L HN 0.412 nan 8.230 nan 0.000 0.436 212 K N -0.607 119.764 120.400 -0.049 0.000 2.097 212 K HA -0.123 4.197 4.320 0.000 0.000 0.205 212 K C 0.750 177.329 176.600 -0.036 0.000 1.050 212 K CA 0.656 56.905 56.287 -0.062 0.000 0.938 212 K CB 0.012 32.443 32.500 -0.116 0.000 0.718 212 K HN 0.217 nan 8.250 nan 0.000 0.442 213 Q N 1.681 121.464 119.800 -0.029 0.000 3.223 213 Q HA -0.049 4.291 4.340 0.000 0.000 0.299 213 Q C 0.307 176.312 176.000 0.008 0.000 1.385 213 Q CA 0.406 56.203 55.803 -0.010 0.000 0.942 213 Q CB -0.146 28.583 28.738 -0.016 0.000 1.748 213 Q HN 0.514 nan 8.270 nan 0.000 0.523 214 E N -0.799 119.404 120.200 0.005 0.000 2.515 214 E HA -0.135 4.215 4.350 0.000 0.000 0.201 214 E C 0.506 177.119 176.600 0.021 0.000 1.071 214 E CA 0.820 57.227 56.400 0.012 0.000 0.880 214 E CB 0.191 29.894 29.700 0.006 0.000 0.828 214 E HN 0.056 nan 8.360 nan 0.000 0.540 215 K N 0.163 120.579 120.400 0.026 0.000 2.438 215 K HA 0.210 4.530 4.320 0.000 0.000 0.206 215 K C -0.585 176.041 176.600 0.044 0.000 1.081 215 K CA -0.168 56.138 56.287 0.031 0.000 1.053 215 K CB 1.558 34.074 32.500 0.026 0.000 0.908 215 K HN -0.082 nan 8.250 nan 0.000 0.556 216 V N 1.996 121.945 119.914 0.059 0.000 2.649 216 V HA 0.240 4.360 4.120 0.000 0.000 0.292 216 V C -0.219 175.940 176.094 0.108 0.000 1.055 216 V CA -0.281 62.076 62.300 0.096 0.000 1.023 216 V CB 1.393 33.291 31.823 0.125 0.000 0.992 216 V HN 0.315 nan 8.190 nan 0.000 0.480 217 S N 2.775 118.536 115.700 0.103 0.000 2.575 217 S HA 0.950 5.420 4.470 0.000 0.000 0.278 217 S C -0.363 174.255 174.600 0.030 0.000 1.139 217 S CA -0.055 58.188 58.200 0.072 0.000 0.954 217 S CB 1.921 65.135 63.200 0.023 0.000 1.054 217 S HN 1.454 nan 8.310 nan 0.000 0.483 218 G N 0.961 109.745 108.800 -0.026 0.000 2.321 218 G HA2 0.523 4.483 3.960 0.000 0.000 0.296 218 G HA3 0.523 4.483 3.960 0.000 0.000 0.296 218 G C -1.528 173.120 174.900 -0.420 0.000 1.287 218 G CA -0.620 44.330 45.100 -0.251 0.000 0.846 218 G HN 0.789 nan 8.290 nan 0.000 0.508 219 T N 0.527 114.713 114.554 -0.612 0.000 2.807 219 T HA 0.697 5.048 4.350 0.000 0.000 0.279 219 T C -1.373 172.897 174.700 -0.717 0.000 0.993 219 T CA -0.016 61.787 62.100 -0.495 0.000 0.970 219 T CB 0.921 69.631 68.868 -0.263 0.000 0.950 219 T HN 0.372 nan 8.240 nan 0.000 0.441 220 F N 1.684 121.603 119.950 -0.050 0.000 2.539 220 F HA 0.379 4.906 4.527 0.000 0.000 0.318 220 F C 0.646 176.417 175.800 -0.049 0.000 1.135 220 F CA -1.112 56.869 58.000 -0.032 0.000 0.915 220 F CB 1.315 40.288 39.000 -0.045 0.000 1.176 220 F HN 0.450 nan 8.300 nan 0.000 0.440 221 N N 3.934 122.745 118.700 0.184 0.000 2.468 221 N HA 0.211 4.951 4.740 0.000 0.000 0.265 221 N C -0.838 174.752 175.510 0.133 0.000 1.199 221 N CA -0.124 53.018 53.050 0.154 0.000 0.928 221 N CB 0.912 39.524 38.487 0.208 0.000 1.059 221 N HN 0.350 nan 8.380 nan 0.000 0.467 222 I N 2.610 123.211 120.570 0.052 0.000 2.557 222 I HA 0.257 4.427 4.170 0.000 0.000 0.277 222 I C 0.892 177.157 176.117 0.246 0.000 1.106 222 I CA -0.051 61.303 61.300 0.090 0.000 1.180 222 I CB -0.033 37.881 38.000 -0.144 0.000 1.392 222 I HN 0.565 nan 8.210 nan 0.000 0.506 223 G N 2.609 111.579 108.800 0.283 0.000 2.753 223 G HA2 0.507 4.467 3.960 0.000 0.000 0.285 223 G HA3 0.507 4.467 3.960 0.000 0.000 0.285 223 G C 0.505 175.587 174.900 0.303 0.000 1.344 223 G CA 0.177 45.442 45.100 0.275 0.000 1.050 223 G HN 0.412 nan 8.290 nan 0.000 0.532 224 S N -3.495 112.355 115.700 0.250 0.000 2.619 224 S HA 0.400 4.870 4.470 0.000 0.000 0.238 224 S C 1.723 176.419 174.600 0.159 0.000 1.068 224 S CA 1.083 59.423 58.200 0.234 0.000 0.926 224 S CB 0.628 64.012 63.200 0.308 0.000 0.864 224 S HN 2.355 nan 8.310 nan 0.000 0.493 225 G N 1.694 110.577 108.800 0.139 0.000 2.234 225 G HA2 -0.190 3.770 3.960 0.000 0.000 0.235 225 G HA3 -0.190 3.770 3.960 0.000 0.000 0.235 225 G C -0.296 174.647 174.900 0.072 0.000 0.997 225 G CA 0.168 45.317 45.100 0.082 0.000 0.623 225 G HN 0.547 nan 8.290 nan 0.000 0.514 226 D N 2.252 122.735 120.400 0.138 0.000 2.508 226 D HA 0.482 5.122 4.640 0.000 0.000 0.224 226 D C 0.617 176.987 176.300 0.116 0.000 1.171 226 D CA 0.856 54.942 54.000 0.143 0.000 1.006 226 D CB 0.688 41.639 40.800 0.253 0.000 1.073 226 D HN 0.636 nan 8.370 nan 0.000 0.513 227 A N 3.616 126.446 122.820 0.016 0.000 2.294 227 A HA 0.471 4.791 4.320 0.000 0.000 0.316 227 A C 0.015 177.593 177.584 -0.010 0.000 1.359 227 A CA -0.476 51.550 52.037 -0.017 0.000 0.956 227 A CB 0.270 19.144 19.000 -0.210 0.000 1.155 227 A HN 0.482 nan 8.150 nan 0.000 0.544 228 L N 2.178 123.448 121.223 0.078 0.000 2.334 228 L HA 0.569 4.909 4.340 0.000 0.000 0.273 228 L C 0.923 177.847 176.870 0.089 0.000 1.013 228 L CA -0.848 54.020 54.840 0.047 0.000 0.816 228 L CB 2.246 44.258 42.059 -0.078 0.000 1.278 228 L HN 0.771 nan 8.230 nan 0.000 0.431 229 T N -2.692 111.899 114.554 0.062 0.000 2.882 229 T HA 0.150 4.500 4.350 0.000 0.000 0.287 229 T C 0.740 175.495 174.700 0.092 0.000 1.014 229 T CA -0.496 61.657 62.100 0.088 0.000 1.049 229 T CB 0.834 69.762 68.868 0.099 0.000 1.001 229 T HN 0.609 nan 8.240 nan 0.000 0.525 230 N N -0.433 118.336 118.700 0.115 0.000 2.309 230 N HA -0.085 4.655 4.740 0.000 0.000 0.182 230 N C 1.318 176.917 175.510 0.147 0.000 1.018 230 N CA 0.637 53.764 53.050 0.128 0.000 0.876 230 N CB -0.261 38.312 38.487 0.143 0.000 0.972 230 N HN 0.705 nan 8.380 nan 0.000 0.434 231 Y N 2.064 122.380 120.300 0.026 0.000 2.114 231 Y HA -0.194 4.356 4.550 0.000 0.000 0.284 231 Y C 2.093 177.984 175.900 -0.014 0.000 1.143 231 Y CA 1.515 59.613 58.100 -0.003 0.000 1.135 231 Y CB 0.044 38.502 38.460 -0.003 0.000 0.980 231 Y HN 0.069 nan 8.280 nan 0.000 0.499 232 E N -0.606 119.578 120.200 -0.027 0.000 2.130 232 E HA -0.231 4.119 4.350 0.000 0.000 0.196 232 E C 2.197 178.729 176.600 -0.113 0.000 0.998 232 E CA 1.649 57.988 56.400 -0.102 0.000 0.806 232 E CB -0.279 29.416 29.700 -0.008 0.000 0.738 232 E HN 0.366 nan 8.360 nan 0.000 0.459 233 V N 1.291 121.141 119.914 -0.107 0.000 2.323 233 V HA -0.246 3.874 4.120 0.000 0.000 0.244 233 V C 2.327 178.426 176.094 0.009 0.000 1.041 233 V CA 1.657 63.915 62.300 -0.069 0.000 1.025 233 V CB -0.711 30.954 31.823 -0.264 0.000 0.656 233 V HN 0.311 nan 8.190 nan 0.000 0.451 234 A N 0.456 123.201 122.820 -0.125 0.000 1.859 234 A HA -0.332 3.988 4.320 0.000 0.000 0.218 234 A C 2.095 179.485 177.584 -0.323 0.000 1.209 234 A CA 2.500 54.293 52.037 -0.407 0.000 0.639 234 A CB -1.026 17.676 19.000 -0.498 0.000 0.835 234 A HN 0.565 nan 8.150 nan 0.000 0.450 235 N N -0.588 117.875 118.700 -0.395 0.000 2.020 235 N HA -0.171 4.569 4.740 0.000 0.000 0.200 235 N C 1.825 177.249 175.510 -0.144 0.000 1.054 235 N CA 2.386 55.237 53.050 -0.332 0.000 0.874 235 N CB -1.199 37.014 38.487 -0.456 0.000 1.075 235 N HN 0.521 nan 8.380 nan 0.000 0.446 236 T N 1.545 116.066 114.554 -0.056 0.000 2.714 236 T HA -0.143 4.207 4.350 0.000 0.000 0.268 236 T C 2.054 176.769 174.700 0.026 0.000 1.036 236 T CA 1.234 63.353 62.100 0.032 0.000 1.148 236 T CB -0.263 68.717 68.868 0.187 0.000 0.856 236 T HN 0.246 nan 8.240 nan 0.000 0.462 237 I N 0.726 121.320 120.570 0.041 0.000 2.333 237 I HA -0.086 4.084 4.170 0.000 0.000 0.246 237 I C 2.326 178.481 176.117 0.063 0.000 1.106 237 I CA 1.049 62.397 61.300 0.081 0.000 1.411 237 I CB -0.353 37.656 38.000 0.015 0.000 1.082 237 I HN 0.276 nan 8.210 nan 0.000 0.420 238 N N 0.855 119.519 118.700 -0.059 0.000 2.364 238 N HA -0.164 4.576 4.740 0.000 0.000 0.183 238 N C 1.377 176.880 175.510 -0.011 0.000 1.022 238 N CA 0.835 53.851 53.050 -0.058 0.000 0.883 238 N CB 0.025 38.435 38.487 -0.128 0.000 0.965 238 N HN 0.342 nan 8.380 nan 0.000 0.438 239 N N 0.672 119.361 118.700 -0.018 0.000 2.290 239 N HA 0.017 4.757 4.740 0.000 0.000 0.179 239 N C 1.507 176.985 175.510 -0.053 0.000 1.016 239 N CA 0.647 53.679 53.050 -0.031 0.000 0.871 239 N CB -0.372 38.092 38.487 -0.038 0.000 0.987 239 N HN 0.141 nan 8.380 nan 0.000 0.431 240 A N -0.255 122.547 122.820 -0.031 0.000 2.015 240 A HA 0.029 4.349 4.320 0.000 0.000 0.219 240 A C 1.236 178.518 177.584 -0.504 0.000 1.163 240 A CA 0.866 52.789 52.037 -0.189 0.000 0.646 240 A CB -0.511 18.423 19.000 -0.110 0.000 0.806 240 A HN 0.185 nan 8.150 nan 0.000 0.448 241 F N -1.508 118.229 119.950 -0.355 0.000 2.695 241 F HA 0.369 4.896 4.527 0.000 0.000 0.303 241 F C 1.940 177.660 175.800 -0.134 0.000 1.091 241 F CA 0.426 58.263 58.000 -0.272 0.000 1.300 241 F CB 0.445 39.447 39.000 0.003 0.000 1.071 241 F HN 0.366 nan 8.300 nan 0.000 0.578 242 G N 0.223 109.026 108.800 0.006 0.000 2.358 242 G HA2 -0.341 3.619 3.960 0.000 0.000 0.224 242 G HA3 -0.341 3.619 3.960 0.000 0.000 0.224 242 G C 0.577 175.487 174.900 0.017 0.000 1.073 242 G CA -0.014 45.088 45.100 0.003 0.000 0.635 242 G HN 0.282 nan 8.290 nan 0.000 0.509 243 N N 2.212 120.939 118.700 0.045 0.000 2.484 243 N HA 0.276 5.016 4.740 0.000 0.000 0.295 243 N C 0.155 175.656 175.510 -0.015 0.000 1.240 243 N CA 0.569 53.628 53.050 0.015 0.000 1.085 243 N CB -0.109 38.389 38.487 0.017 0.000 1.465 243 N HN 0.461 nan 8.380 nan 0.000 0.496 244 K N 1.545 121.935 120.400 -0.017 0.000 2.172 244 K HA 0.089 4.409 4.320 0.000 0.000 0.276 244 K C -0.093 176.491 176.600 -0.027 0.000 1.013 244 K CA -0.548 55.723 56.287 -0.027 0.000 0.913 244 K CB 0.960 33.447 32.500 -0.020 0.000 1.055 244 K HN 0.384 nan 8.250 nan 0.000 0.461 245 D N 1.133 121.512 120.400 -0.035 0.000 2.997 245 D HA -0.200 4.440 4.640 0.000 0.000 0.226 245 D C -0.152 176.136 176.300 -0.020 0.000 1.189 245 D CA 1.031 55.019 54.000 -0.019 0.000 0.834 245 D CB -0.962 39.839 40.800 0.002 0.000 1.105 245 D HN 0.481 nan 8.370 nan 0.000 0.415 246 N N 0.071 118.748 118.700 -0.038 0.000 3.091 246 N HA 0.241 4.981 4.740 0.000 0.000 0.301 246 N C -0.954 174.520 175.510 -0.060 0.000 1.325 246 N CA -0.191 52.837 53.050 -0.037 0.000 1.143 246 N CB 0.036 38.503 38.487 -0.033 0.000 1.450 246 N HN 0.274 nan 8.380 nan 0.000 0.542 247 L N 0.393 121.588 121.223 -0.048 0.000 2.365 247 L HA 0.617 4.957 4.340 0.000 0.000 0.273 247 L C -1.558 175.310 176.870 -0.004 0.000 1.000 247 L CA -0.712 54.094 54.840 -0.056 0.000 0.819 247 L CB 1.615 43.635 42.059 -0.065 0.000 1.284 247 L HN -0.014 nan 8.230 nan 0.000 0.418 248 L N 5.797 127.016 121.223 -0.006 0.000 2.386 248 L HA 0.613 4.953 4.340 0.000 0.000 0.271 248 L C -1.121 175.759 176.870 0.017 0.000 0.993 248 L CA -0.497 54.348 54.840 0.007 0.000 0.819 248 L CB 2.093 44.152 42.059 -0.000 0.000 1.294 248 L HN 0.625 nan 8.230 nan 0.000 0.414 259 H N 2.974 122.053 119.070 0.016 0.000 2.499 259 H HA 0.478 5.034 4.556 0.000 0.000 0.352 259 H C -0.009 175.337 175.328 0.029 0.000 1.237 259 H CA -0.513 55.556 56.048 0.034 0.000 1.343 259 H CB 1.301 31.103 29.762 0.067 0.000 1.578 259 H HN 0.360 nan 8.280 nan 0.000 0.577 260 S N 0.762 116.559 115.700 0.162 0.000 2.584 260 S HA 0.328 4.798 4.470 0.000 0.000 0.273 260 S C -0.656 173.923 174.600 -0.035 0.000 1.311 260 S CA -0.700 57.531 58.200 0.053 0.000 1.034 260 S CB 0.581 63.797 63.200 0.027 0.000 0.939 260 S HN 0.670 nan 8.310 nan 0.000 0.513 261 S N 2.248 117.922 115.700 -0.044 0.000 2.750 261 S HA 0.680 5.150 4.470 0.000 0.000 0.276 261 S C -1.014 173.546 174.600 -0.066 0.000 1.165 261 S CA -0.936 57.200 58.200 -0.106 0.000 1.047 261 S CB 0.335 63.782 63.200 0.411 0.000 1.056 261 S HN 0.751 nan 8.310 nan 0.000 0.481 265 S N 1.426 117.203 115.700 0.129 0.000 2.561 265 S HA 0.124 4.594 4.470 0.000 0.000 0.245 265 S C 1.594 176.280 174.600 0.143 0.000 1.001 265 S CA -0.344 57.952 58.200 0.161 0.000 1.002 265 S CB 0.459 63.778 63.200 0.198 0.000 0.805 265 S HN 0.387 nan 8.310 nan 0.000 0.458 266 S N 2.725 118.492 115.700 0.112 0.000 2.374 266 S HA -0.194 4.276 4.470 0.000 0.000 0.227 266 S C 1.992 176.664 174.600 0.120 0.000 1.037 266 S CA 1.381 59.638 58.200 0.095 0.000 1.024 266 S CB -0.152 63.093 63.200 0.076 0.000 0.861 266 S HN 0.624 nan 8.310 nan 0.000 0.456 267 K N 1.029 121.523 120.400 0.156 0.000 2.057 267 K HA -0.033 4.287 4.320 0.000 0.000 0.206 267 K C 2.285 179.035 176.600 0.250 0.000 1.050 267 K CA 1.127 57.539 56.287 0.210 0.000 0.935 267 K CB -0.339 32.304 32.500 0.238 0.000 0.715 267 K HN 0.299 nan 8.250 nan 0.000 0.439 268 A N 1.671 124.640 122.820 0.249 0.000 1.877 268 A HA -0.220 4.100 4.320 0.000 0.000 0.216 268 A C 1.988 179.646 177.584 0.123 0.000 1.186 268 A CA 2.013 54.127 52.037 0.129 0.000 0.620 268 A CB -0.552 18.546 19.000 0.164 0.000 0.822 268 A HN 0.361 nan 8.150 nan 0.000 0.443 269 K N 0.259 120.742 120.400 0.139 0.000 2.032 269 K HA -0.266 4.054 4.320 0.000 0.000 0.218 269 K C 2.052 178.696 176.600 0.072 0.000 1.054 269 K CA 2.501 58.837 56.287 0.083 0.000 0.941 269 K CB -0.352 32.181 32.500 0.055 0.000 0.720 269 K HN 0.648 nan 8.250 nan 0.000 0.449 270 E N -0.638 119.609 120.200 0.077 0.000 2.008 270 E HA -0.141 4.209 4.350 0.000 0.000 0.191 270 E C 2.024 178.666 176.600 0.070 0.000 0.986 270 E CA 0.894 57.336 56.400 0.070 0.000 0.807 270 E CB -0.108 29.635 29.700 0.072 0.000 0.766 270 E HN 0.203 nan 8.360 nan 0.000 0.450 271 L N 0.631 121.902 121.223 0.080 0.000 2.012 271 L HA -0.181 4.159 4.340 0.000 0.000 0.210 271 L C 2.489 179.356 176.870 -0.005 0.000 1.073 271 L CA 1.369 56.246 54.840 0.060 0.000 0.748 271 L CB -0.919 41.220 42.059 0.133 0.000 0.891 271 L HN 0.325 nan 8.230 nan 0.000 0.431 272 L N -0.837 120.357 121.223 -0.048 0.000 2.529 272 L HA 0.046 4.386 4.340 0.000 0.000 0.223 272 L C 0.503 177.476 176.870 0.172 0.000 1.113 272 L CA 0.454 55.275 54.840 -0.031 0.000 0.861 272 L CB -0.448 41.515 42.059 -0.160 0.000 1.012 272 L HN 0.263 nan 8.230 nan 0.000 0.461 273 D N -1.225 119.265 120.400 0.149 0.000 2.981 273 D HA -0.285 4.355 4.640 0.000 0.000 0.223 273 D C 0.008 176.395 176.300 0.146 0.000 1.151 273 D CA 0.674 54.784 54.000 0.183 0.000 0.827 273 D CB -1.342 39.617 40.800 0.265 0.000 1.101 273 D HN 0.193 nan 8.370 nan 0.000 0.426 274 F N 1.716 121.623 119.950 -0.073 0.000 2.410 274 F HA 0.442 4.969 4.527 0.000 0.000 0.349 274 F C 0.390 176.100 175.800 -0.150 0.000 1.117 274 F CA -0.493 57.366 58.000 -0.235 0.000 1.104 274 F CB 1.112 40.003 39.000 -0.181 0.000 1.122 274 F HN -0.073 nan 8.300 nan 0.000 0.483 275 S N 2.968 118.016 115.700 -1.086 0.000 2.627 275 S HA 0.649 5.119 4.470 0.000 0.000 0.283 275 S C -0.636 173.279 174.600 -1.142 0.000 1.127 275 S CA -0.505 57.109 58.200 -0.977 0.000 0.863 275 S CB 1.238 64.188 63.200 -0.417 0.000 1.121 275 S HN 0.838 nan 8.310 nan 0.000 0.479 276 T N 0.037 114.214 114.554 -0.629 0.000 2.851 276 T HA 0.353 4.703 4.350 0.000 0.000 0.298 276 T C 0.017 174.634 174.700 -0.139 0.000 0.977 276 T CA -0.368 61.568 62.100 -0.272 0.000 1.126 276 T CB 0.568 69.441 68.868 0.010 0.000 0.916 276 T HN 0.537 nan 8.240 nan 0.000 0.529 277 D N 1.043 121.418 120.400 -0.042 0.000 2.234 277 D HA 0.082 4.722 4.640 0.000 0.000 0.205 277 D C -0.235 175.930 176.300 -0.226 0.000 0.962 277 D CA 1.159 55.072 54.000 -0.146 0.000 0.855 277 D CB 0.012 40.714 40.800 -0.165 0.000 0.951 277 D HN 0.673 nan 8.370 nan 0.000 0.500 278 Y N 0.351 120.726 120.300 0.125 0.000 2.524 278 Y HA 0.286 4.836 4.550 0.000 0.000 0.344 278 Y C 0.696 176.695 175.900 0.164 0.000 1.012 278 Y CA -1.367 56.826 58.100 0.155 0.000 1.068 278 Y CB 1.211 39.821 38.460 0.249 0.000 1.249 278 Y HN -0.200 nan 8.280 nan 0.000 0.468 279 N N 0.811 119.691 118.700 0.300 0.000 2.518 279 N HA 0.169 4.909 4.740 0.000 0.000 0.284 279 N C 0.422 176.140 175.510 0.347 0.000 1.230 279 N CA -0.751 52.474 53.050 0.291 0.000 0.941 279 N CB 0.359 38.963 38.487 0.195 0.000 1.219 279 N HN 0.717 nan 8.380 nan 0.000 0.560 280 F N 0.607 120.675 119.950 0.197 0.000 2.065 280 F HA -0.226 4.301 4.527 0.000 0.000 0.298 280 F C 2.408 178.265 175.800 0.096 0.000 1.112 280 F CA 2.441 60.533 58.000 0.153 0.000 1.212 280 F CB -0.343 38.693 39.000 0.060 0.000 0.975 280 F HN 0.668 nan 8.300 nan 0.000 0.476 281 A N -0.176 122.724 122.820 0.134 0.000 1.881 281 A HA -0.331 3.989 4.320 0.000 0.000 0.219 281 A C 2.116 179.682 177.584 -0.029 0.000 1.215 281 A CA 2.997 55.048 52.037 0.025 0.000 0.648 281 A CB -1.560 17.481 19.000 0.068 0.000 0.832 281 A HN 0.477 nan 8.150 nan 0.000 0.455 282 T N -0.111 114.473 114.554 0.051 0.000 2.857 282 T HA 0.149 4.499 4.350 0.000 0.000 0.266 282 T C 2.171 176.897 174.700 0.043 0.000 1.048 282 T CA 1.411 63.562 62.100 0.086 0.000 1.139 282 T CB -0.432 68.545 68.868 0.181 0.000 0.874 282 T HN 0.640 nan 8.240 nan 0.000 0.455 283 A N 1.206 123.994 122.820 -0.053 0.000 1.898 283 A HA 0.015 4.335 4.320 0.000 0.000 0.216 283 A C 2.579 179.897 177.584 -0.443 0.000 1.181 283 A CA 1.039 52.780 52.037 -0.494 0.000 0.620 283 A CB -1.062 17.432 19.000 -0.844 0.000 0.819 283 A HN 0.316 nan 8.150 nan 0.000 0.442 284 V N 0.163 119.857 119.914 -0.367 0.000 2.252 284 V HA -0.345 3.775 4.120 0.000 0.000 0.249 284 V C 2.422 178.382 176.094 -0.222 0.000 1.056 284 V CA 2.508 64.627 62.300 -0.302 0.000 1.022 284 V CB -0.943 30.670 31.823 -0.350 0.000 0.641 284 V HN 0.663 nan 8.190 nan 0.000 0.445 285 E N -0.332 119.760 120.200 -0.179 0.000 2.068 285 E HA -0.355 3.995 4.350 0.000 0.000 0.207 285 E C 2.285 178.818 176.600 -0.111 0.000 1.032 285 E CA 2.096 58.414 56.400 -0.137 0.000 0.839 285 E CB -0.236 29.419 29.700 -0.075 0.000 0.758 285 E HN 0.751 nan 8.360 nan 0.000 0.457 286 E N 0.564 120.696 120.200 -0.114 0.000 2.077 286 E HA -0.198 4.152 4.350 0.000 0.000 0.193 286 E C 2.078 178.576 176.600 -0.169 0.000 0.989 286 E CA 0.956 57.295 56.400 -0.101 0.000 0.800 286 E CB -0.093 29.578 29.700 -0.049 0.000 0.746 286 E HN 0.270 nan 8.360 nan 0.000 0.452 287 I N 0.541 120.990 120.570 -0.202 0.000 2.493 287 I HA -0.230 3.940 4.170 0.000 0.000 0.254 287 I C 2.413 178.389 176.117 -0.236 0.000 1.160 287 I CA 1.292 62.494 61.300 -0.162 0.000 1.445 287 I CB -0.324 37.565 38.000 -0.185 0.000 1.086 287 I HN 0.303 nan 8.210 nan 0.000 0.433 288 H N 1.753 120.554 119.070 -0.448 0.000 2.357 288 H HA -0.169 4.387 4.556 0.000 0.000 0.301 288 H C 1.992 177.100 175.328 -0.367 0.000 1.082 288 H CA 2.084 57.732 56.048 -0.668 0.000 1.342 288 H CB -0.083 29.124 29.762 -0.925 0.000 1.389 288 H HN 0.269 nan 8.280 nan 0.000 0.511 289 L N -0.422 120.545 121.223 -0.426 0.000 2.095 289 L HA 0.156 4.496 4.340 0.000 0.000 0.204 289 L C 1.098 177.775 176.870 -0.321 0.000 1.080 289 L CA 0.760 55.374 54.840 -0.377 0.000 0.759 289 L CB -1.118 40.821 42.059 -0.201 0.000 0.914 289 L HN 0.121 nan 8.230 nan 0.000 0.439 293 G N 0.000 108.838 108.800 0.063 0.000 5.446 293 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 293 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 293 G CA 0.000 45.144 45.100 0.073 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925