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 1gd9_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALSDRLELVS ASEIRKLFDI AAGMKDVISL GIGEPDFDTP QHIKEYAKEA DATA SEQUENCE LDKGLTHYGP NIGLLELREA IAEKLKKQNG IEADPKTEIM VLLGANQAFL DATA SEQUENCE MGLSAFLKDG EEVLIPTPAF VSYAPAVILA GGKPVEVPTY EEDEFRLNVD DATA SEQUENCE ELKKYVTDKT RALIINSPCN PTGAVLTKKD LEEIADFVVE HDLIVISDEV DATA SEQUENCE YEHFIYDDAR HYSIASLDGM FERTITVNGF SKTFAMTGWR LGFVAAPSWI DATA SEQUENCE IERMVKFQMY NATCPVTFIQ YAAAKALKDE RSWKAVEEMR KEYDRRRKLV DATA SEQUENCE WKRLNEMGLP TVKPKGAFYI FPRIRDTGLT SKKFSELMLK EARVAVVPGS DATA SEQUENCE AFGKAGEGYV RISYATAYEK LEEAMDRMER VLKERKLV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 L N 1.062 122.283 121.223 -0.003 0.000 2.127 3 L HA -0.209 4.119 4.340 -0.019 0.000 0.211 3 L C 2.883 179.758 176.870 0.009 0.000 1.089 3 L CA 2.245 57.090 54.840 0.008 0.000 0.757 3 L CB -0.366 41.702 42.059 0.014 0.000 0.899 3 L HN 1.006 nan 8.230 nan 0.000 0.434 4 S N -0.864 114.838 115.700 0.004 0.000 2.370 4 S HA -0.221 4.238 4.470 -0.019 0.000 0.226 4 S C 1.549 176.151 174.600 0.002 0.000 1.033 4 S CA 1.408 59.610 58.200 0.003 0.000 1.011 4 S CB -0.468 62.732 63.200 0.001 0.000 0.852 4 S HN 0.433 nan 8.310 nan 0.000 0.457 5 D N 1.593 121.994 120.400 0.001 0.000 2.144 5 D HA -0.056 4.572 4.640 -0.019 0.000 0.199 5 D C 2.209 178.510 176.300 0.002 0.000 0.984 5 D CA 0.908 54.909 54.000 0.000 0.000 0.834 5 D CB -0.209 40.591 40.800 -0.000 0.000 0.955 5 D HN 0.329 nan 8.370 nan 0.000 0.465 6 R N 0.503 121.006 120.500 0.004 0.000 2.092 6 R HA -0.030 4.299 4.340 -0.019 0.000 0.231 6 R C 2.280 178.583 176.300 0.005 0.000 1.119 6 R CA 0.146 56.250 56.100 0.006 0.000 0.970 6 R CB -0.914 29.393 30.300 0.012 0.000 0.864 6 R HN 0.223 nan 8.270 nan 0.000 0.440 7 L N 1.982 123.209 121.223 0.006 0.000 2.046 7 L HA -0.128 4.201 4.340 -0.019 0.000 0.208 7 L C 2.140 179.008 176.870 -0.004 0.000 1.077 7 L CA 1.720 56.562 54.840 0.003 0.000 0.747 7 L CB -0.983 41.080 42.059 0.006 0.000 0.896 7 L HN 0.229 nan 8.230 nan 0.000 0.432 8 E N -0.516 119.682 120.200 -0.003 0.000 2.268 8 E HA -0.190 4.148 4.350 -0.019 0.000 0.195 8 E C 2.298 178.894 176.600 -0.008 0.000 0.995 8 E CA 0.717 57.114 56.400 -0.005 0.000 0.836 8 E CB -0.196 29.502 29.700 -0.004 0.000 0.763 8 E HN 0.475 nan 8.360 nan 0.000 0.491 9 L N 1.015 122.234 121.223 -0.006 0.000 2.179 9 L HA -0.015 4.313 4.340 -0.019 0.000 0.208 9 L C 0.977 177.839 176.870 -0.014 0.000 1.096 9 L CA 0.196 55.031 54.840 -0.008 0.000 0.779 9 L CB -0.009 42.047 42.059 -0.004 0.000 0.922 9 L HN -0.118 nan 8.230 nan 0.000 0.443 10 V N 1.312 121.216 119.914 -0.017 0.000 2.479 10 V HA 0.014 4.123 4.120 -0.019 0.000 0.281 10 V C 0.688 176.761 176.094 -0.034 0.000 1.031 10 V CA -0.310 61.973 62.300 -0.028 0.000 1.038 10 V CB 0.766 32.572 31.823 -0.028 0.000 0.981 10 V HN 0.334 nan 8.190 nan 0.000 0.478 11 S N 4.575 120.250 115.700 -0.043 0.000 2.617 11 S HA 0.691 5.150 4.470 -0.019 0.000 0.269 11 S C 0.323 174.890 174.600 -0.055 0.000 1.292 11 S CA -0.351 57.823 58.200 -0.044 0.000 1.010 11 S CB 1.264 64.438 63.200 -0.043 0.000 0.944 11 S HN 1.195 nan 8.310 nan 0.000 0.536 12 A N 2.174 124.966 122.820 -0.047 0.000 2.498 12 A HA 0.455 4.764 4.320 -0.019 0.000 0.239 12 A C 0.758 178.300 177.584 -0.070 0.000 1.068 12 A CA -0.439 51.568 52.037 -0.051 0.000 0.766 12 A CB -0.536 18.442 19.000 -0.037 0.000 1.003 12 A HN 1.154 nan 8.150 nan 0.000 0.497 13 S N 1.697 117.350 115.700 -0.079 0.000 2.548 13 S HA 0.196 4.654 4.470 -0.019 0.000 0.277 13 S C 0.578 175.126 174.600 -0.086 0.000 1.315 13 S CA -0.331 57.806 58.200 -0.106 0.000 1.050 13 S CB 1.199 64.328 63.200 -0.119 0.000 0.918 13 S HN 0.743 nan 8.310 nan 0.000 0.497 14 E N 1.402 121.534 120.200 -0.114 0.000 2.107 14 E HA -0.056 4.282 4.350 -0.019 0.000 0.191 14 E C 1.472 178.035 176.600 -0.062 0.000 0.982 14 E CA 0.788 57.136 56.400 -0.087 0.000 0.809 14 E CB -0.209 29.421 29.700 -0.117 0.000 0.756 14 E HN 0.724 nan 8.360 nan 0.000 0.459 15 I N 0.760 121.274 120.570 -0.094 0.000 2.286 15 I HA -0.240 3.918 4.170 -0.019 0.000 0.248 15 I C 2.573 178.715 176.117 0.042 0.000 1.115 15 I CA 0.746 62.029 61.300 -0.028 0.000 1.392 15 I CB -0.171 37.796 38.000 -0.056 0.000 1.065 15 I HN -0.010 nan 8.210 nan 0.000 0.418 16 R N 1.803 122.306 120.500 0.004 0.000 2.070 16 R HA -0.163 4.166 4.340 -0.019 0.000 0.233 16 R C 2.128 178.471 176.300 0.071 0.000 1.137 16 R CA 1.739 57.854 56.100 0.025 0.000 0.945 16 R CB -0.280 30.004 30.300 -0.027 0.000 0.845 16 R HN 0.120 nan 8.270 nan 0.000 0.430 17 K N -0.337 120.084 120.400 0.035 0.000 2.152 17 K HA -0.124 4.184 4.320 -0.019 0.000 0.206 17 K C 1.782 178.421 176.600 0.065 0.000 1.048 17 K CA 1.271 57.582 56.287 0.041 0.000 0.933 17 K CB -0.244 32.263 32.500 0.011 0.000 0.721 17 K HN 0.099 nan 8.250 nan 0.000 0.447 18 L N 0.009 121.275 121.223 0.071 0.000 2.109 18 L HA -0.025 4.304 4.340 -0.019 0.000 0.207 18 L C 1.769 178.694 176.870 0.093 0.000 1.086 18 L CA 1.361 56.241 54.840 0.066 0.000 0.760 18 L CB -0.421 41.674 42.059 0.060 0.000 0.910 18 L HN 0.140 nan 8.230 nan 0.000 0.437 19 F N 0.532 120.487 119.950 0.008 0.000 2.075 19 F HA -0.240 4.276 4.527 -0.019 0.000 0.297 19 F C 2.013 177.819 175.800 0.010 0.000 1.113 19 F CA 1.880 59.889 58.000 0.014 0.000 1.218 19 F CB -0.177 38.833 39.000 0.017 0.000 0.984 19 F HN 0.175 nan 8.300 nan 0.000 0.472 20 D N 0.575 121.221 120.400 0.411 0.000 2.309 20 D HA -0.139 4.489 4.640 -0.019 0.000 0.212 20 D C 2.016 178.376 176.300 0.100 0.000 0.968 20 D CA 1.268 55.427 54.000 0.265 0.000 0.882 20 D CB -0.275 40.628 40.800 0.171 0.000 0.918 20 D HN 0.419 nan 8.370 nan 0.000 0.503 21 I N -0.110 120.490 120.570 0.051 0.000 3.783 21 I HA 0.073 4.232 4.170 -0.019 0.000 0.310 21 I C 1.950 178.044 176.117 -0.039 0.000 1.274 21 I CA 0.102 61.406 61.300 0.006 0.000 1.294 21 I CB 0.253 38.259 38.000 0.009 0.000 1.051 21 I HN -0.110 nan 8.210 nan 0.000 0.435 22 A N 0.613 123.376 122.820 -0.096 0.000 2.147 22 A HA 0.341 4.650 4.320 -0.019 0.000 0.211 22 A C 2.412 179.888 177.584 -0.180 0.000 1.160 22 A CA 0.887 52.831 52.037 -0.156 0.000 0.781 22 A CB -0.184 18.675 19.000 -0.235 0.000 0.842 22 A HN 0.304 nan 8.150 nan 0.000 0.475 23 A N 0.023 122.748 122.820 -0.158 0.000 1.877 23 A HA 0.122 4.430 4.320 -0.019 0.000 0.216 23 A C 2.136 179.696 177.584 -0.039 0.000 1.186 23 A CA 1.671 53.654 52.037 -0.090 0.000 0.620 23 A CB -1.141 17.883 19.000 0.040 0.000 0.822 23 A HN 0.780 nan 8.150 nan 0.000 0.443 24 G N -1.235 107.551 108.800 -0.023 0.000 3.124 24 G HA2 0.372 4.321 3.960 -0.019 0.000 0.212 24 G HA3 0.372 4.321 3.960 -0.019 0.000 0.212 24 G C 0.318 175.203 174.900 -0.024 0.000 1.181 24 G CA -0.113 44.978 45.100 -0.014 0.000 0.803 24 G HN 0.441 nan 8.290 nan 0.000 0.529 25 M N -0.099 119.477 119.600 -0.041 0.000 2.465 25 M HA 0.491 4.960 4.480 -0.019 0.000 0.316 25 M C -0.891 175.381 176.300 -0.047 0.000 1.121 25 M CA -0.455 54.819 55.300 -0.042 0.000 0.934 25 M CB 2.863 35.433 32.600 -0.050 0.000 1.692 25 M HN -0.239 nan 8.290 nan 0.000 0.444 26 K N 2.017 122.395 120.400 -0.037 0.000 2.687 26 K HA 0.348 4.656 4.320 -0.019 0.000 0.249 26 K C -1.316 175.267 176.600 -0.029 0.000 0.994 26 K CA -0.327 55.940 56.287 -0.034 0.000 0.913 26 K CB 1.321 33.806 32.500 -0.025 0.000 1.202 26 K HN 0.699 nan 8.250 nan 0.000 0.460 27 D N 0.515 120.896 120.400 -0.032 0.000 4.420 27 D HA -0.063 4.566 4.640 -0.019 0.000 0.119 27 D C -0.438 175.843 176.300 -0.032 0.000 0.401 27 D CA 0.185 54.169 54.000 -0.027 0.000 0.584 27 D CB 0.350 41.135 40.800 -0.025 0.000 1.641 27 D HN 0.155 nan 8.370 nan 0.000 0.036 28 V N 2.629 122.518 119.914 -0.041 0.000 2.555 28 V HA 0.274 4.382 4.120 -0.019 0.000 0.286 28 V C 0.928 176.998 176.094 -0.040 0.000 1.044 28 V CA 0.146 62.419 62.300 -0.045 0.000 1.026 28 V CB 1.349 33.136 31.823 -0.061 0.000 0.981 28 V HN 0.024 nan 8.190 nan 0.000 0.480 29 I N 4.001 124.553 120.570 -0.030 0.000 2.330 29 I HA 0.244 4.402 4.170 -0.019 0.000 0.289 29 I C 0.438 176.547 176.117 -0.013 0.000 1.001 29 I CA 0.117 61.405 61.300 -0.020 0.000 1.193 29 I CB 1.588 39.580 38.000 -0.014 0.000 1.345 29 I HN 0.613 nan 8.210 nan 0.000 0.461 30 S N 6.141 121.834 115.700 -0.012 0.000 2.489 30 S HA 0.353 4.812 4.470 -0.019 0.000 0.277 30 S C 0.265 174.888 174.600 0.038 0.000 1.230 30 S CA -0.421 57.782 58.200 0.004 0.000 1.053 30 S CB 0.576 63.770 63.200 -0.010 0.000 0.955 30 S HN 0.475 nan 8.310 nan 0.000 0.488 31 L N 5.232 126.495 121.223 0.066 0.000 3.014 31 L HA 0.427 4.756 4.340 -0.019 0.000 0.263 31 L C 1.662 178.622 176.870 0.150 0.000 1.207 31 L CA 0.318 55.220 54.840 0.104 0.000 1.017 31 L CB 0.355 42.478 42.059 0.107 0.000 1.360 31 L HN 0.846 nan 8.230 nan 0.000 0.560 32 G N -0.913 107.971 108.800 0.140 0.000 3.233 32 G HA2 0.156 4.105 3.960 -0.019 0.000 0.234 32 G HA3 0.156 4.105 3.960 -0.019 0.000 0.234 32 G C 0.636 175.669 174.900 0.221 0.000 1.137 32 G CA -0.117 45.094 45.100 0.185 0.000 0.763 32 G HN 0.046 nan 8.290 nan 0.000 0.549 33 I N 2.443 123.135 120.570 0.203 0.000 2.505 33 I HA 0.171 4.330 4.170 -0.019 0.000 0.287 33 I C 1.160 177.482 176.117 0.342 0.000 1.104 33 I CA -0.348 61.083 61.300 0.218 0.000 1.387 33 I CB 0.608 38.683 38.000 0.125 0.000 1.404 33 I HN 0.034 nan 8.210 nan 0.000 0.528 34 G N 6.839 115.872 108.800 0.389 0.000 3.943 34 G HA2 0.383 4.332 3.960 -0.019 0.000 0.275 34 G HA3 0.383 4.332 3.960 -0.019 0.000 0.275 34 G C 0.149 175.373 174.900 0.540 0.000 1.234 34 G CA -0.215 45.223 45.100 0.564 0.000 1.522 34 G HN 0.783 nan 8.290 nan 0.000 0.636 35 E N -0.836 119.639 120.200 0.459 0.000 2.401 35 E HA 0.366 4.705 4.350 -0.019 0.000 0.280 35 E C -3.279 173.350 176.600 0.049 0.000 1.039 35 E CA -2.123 54.492 56.400 0.359 0.000 0.814 35 E CB 0.982 30.831 29.700 0.248 0.000 1.275 35 E HN -0.094 nan 8.360 nan 0.000 0.448 36 P HA 0.007 nan 4.420 nan 0.000 0.266 36 P C -0.106 177.127 177.300 -0.112 0.000 1.195 36 P CA 0.122 63.157 63.100 -0.108 0.000 0.768 36 P CB 0.470 32.290 31.700 0.200 0.000 0.838 37 D N 1.854 122.059 120.400 -0.325 0.000 2.348 37 D HA -0.038 4.591 4.640 -0.019 0.000 0.211 37 D C 0.287 176.420 176.300 -0.279 0.000 0.998 37 D CA 0.390 54.198 54.000 -0.320 0.000 0.873 37 D CB -0.286 40.266 40.800 -0.414 0.000 0.925 37 D HN 0.222 nan 8.370 nan 0.000 0.524 38 F N 1.767 121.695 119.950 -0.036 0.000 2.450 38 F HA 0.205 4.721 4.527 -0.017 0.000 0.339 38 F C 1.305 177.127 175.800 0.035 0.000 1.146 38 F CA -0.527 57.461 58.000 -0.019 0.000 1.267 38 F CB 0.477 39.446 39.000 -0.051 0.000 1.178 38 F HN -0.234 nan 8.300 nan 0.000 0.585 39 D N 0.108 120.657 120.400 0.248 0.000 2.340 39 D HA 0.134 4.762 4.640 -0.019 0.000 0.251 39 D C -0.519 175.889 176.300 0.180 0.000 1.080 39 D CA -0.238 53.878 54.000 0.193 0.000 0.971 39 D CB 1.408 42.297 40.800 0.149 0.000 1.137 39 D HN 0.438 nan 8.370 nan 0.000 0.475 40 T N 2.719 117.386 114.554 0.189 0.000 2.928 40 T HA 0.149 4.488 4.350 -0.019 0.000 0.305 40 T C -2.170 172.537 174.700 0.011 0.000 1.035 40 T CA -0.769 61.387 62.100 0.093 0.000 1.145 40 T CB 0.721 69.694 68.868 0.175 0.000 0.963 40 T HN 0.226 nan 8.240 nan 0.000 0.545 41 P HA 0.034 nan 4.420 nan 0.000 0.262 41 P C 0.732 177.934 177.300 -0.162 0.000 1.182 41 P CA 0.033 63.051 63.100 -0.135 0.000 0.761 41 P CB 0.482 32.025 31.700 -0.261 0.000 0.795 42 Q N 3.720 123.494 119.800 -0.043 0.000 2.112 42 Q HA -0.265 4.064 4.340 -0.019 0.000 0.206 42 Q C 1.732 177.678 176.000 -0.090 0.000 0.987 42 Q CA 2.306 58.091 55.803 -0.030 0.000 0.858 42 Q CB -0.865 27.875 28.738 0.002 0.000 0.905 42 Q HN 0.694 nan 8.270 nan 0.000 0.420 43 H N -1.994 116.977 119.070 -0.166 0.000 2.456 43 H HA -0.023 4.522 4.556 -0.019 0.000 0.296 43 H C 1.683 176.833 175.328 -0.298 0.000 1.079 43 H CA 1.464 57.337 56.048 -0.292 0.000 1.322 43 H CB -0.329 29.245 29.762 -0.313 0.000 1.388 43 H HN 0.332 nan 8.280 nan 0.000 0.538 44 I N 0.769 120.916 120.570 -0.704 0.000 2.353 44 I HA -0.152 4.007 4.170 -0.019 0.000 0.248 44 I C 2.201 178.317 176.117 -0.002 0.000 1.119 44 I CA 1.070 62.130 61.300 -0.399 0.000 1.417 44 I CB -0.230 37.366 38.000 -0.674 0.000 1.078 44 I HN 0.227 nan 8.210 nan 0.000 0.421 45 K N 0.639 121.078 120.400 0.065 0.000 2.057 45 K HA -0.162 4.147 4.320 -0.019 0.000 0.207 45 K C 2.021 178.707 176.600 0.143 0.000 1.049 45 K CA 1.124 57.569 56.287 0.263 0.000 0.931 45 K CB -0.062 32.542 32.500 0.174 0.000 0.714 45 K HN 0.221 nan 8.250 nan 0.000 0.440 46 E N 0.215 120.416 120.200 0.002 0.000 2.110 46 E HA -0.169 4.169 4.350 -0.019 0.000 0.193 46 E C 1.930 178.549 176.600 0.031 0.000 0.988 46 E CA 1.313 57.687 56.400 -0.044 0.000 0.804 46 E CB -0.276 29.328 29.700 -0.161 0.000 0.745 46 E HN 0.503 nan 8.360 nan 0.000 0.458 47 Y N 0.762 121.121 120.300 0.099 0.000 2.293 47 Y HA -0.143 4.396 4.550 -0.018 0.000 0.291 47 Y C 2.493 178.557 175.900 0.274 0.000 1.137 47 Y CA 0.572 58.773 58.100 0.169 0.000 1.202 47 Y CB -0.073 38.429 38.460 0.069 0.000 0.990 47 Y HN 0.048 nan 8.280 nan 0.000 0.537 48 A N 0.518 123.593 122.820 0.424 0.000 1.898 48 A HA -0.193 4.115 4.320 -0.019 0.000 0.216 48 A C 2.069 179.765 177.584 0.186 0.000 1.181 48 A CA 1.642 53.922 52.037 0.404 0.000 0.620 48 A CB -0.425 18.855 19.000 0.466 0.000 0.819 48 A HN 0.359 nan 8.150 nan 0.000 0.442 49 K N -0.472 119.992 120.400 0.108 0.000 2.057 49 K HA -0.188 4.120 4.320 -0.019 0.000 0.207 49 K C 2.124 178.717 176.600 -0.013 0.000 1.049 49 K CA 1.534 57.817 56.287 -0.005 0.000 0.931 49 K CB -0.159 32.338 32.500 -0.005 0.000 0.714 49 K HN 0.711 nan 8.250 nan 0.000 0.440 50 E N 0.836 121.077 120.200 0.070 0.000 2.110 50 E HA -0.200 4.138 4.350 -0.019 0.000 0.193 50 E C 1.918 178.477 176.600 -0.068 0.000 0.988 50 E CA 1.054 57.491 56.400 0.061 0.000 0.804 50 E CB -0.027 29.803 29.700 0.217 0.000 0.745 50 E HN 0.325 nan 8.360 nan 0.000 0.458 51 A N 0.956 123.717 122.820 -0.097 0.000 1.930 51 A HA -0.117 4.192 4.320 -0.019 0.000 0.217 51 A C 2.184 179.635 177.584 -0.222 0.000 1.175 51 A CA 0.949 52.766 52.037 -0.366 0.000 0.627 51 A CB -0.550 18.365 19.000 -0.141 0.000 0.815 51 A HN 0.310 nan 8.150 nan 0.000 0.443 52 L N -0.463 120.628 121.223 -0.219 0.000 2.046 52 L HA -0.188 4.141 4.340 -0.019 0.000 0.208 52 L C 1.956 178.700 176.870 -0.210 0.000 1.077 52 L CA 1.424 56.065 54.840 -0.330 0.000 0.747 52 L CB -0.599 41.201 42.059 -0.431 0.000 0.896 52 L HN 0.296 nan 8.230 nan 0.000 0.432 53 D N 0.157 120.465 120.400 -0.154 0.000 2.218 53 D HA -0.151 4.477 4.640 -0.019 0.000 0.204 53 D C 1.940 178.182 176.300 -0.097 0.000 0.976 53 D CA 1.127 55.064 54.000 -0.106 0.000 0.853 53 D CB -0.024 40.734 40.800 -0.071 0.000 0.939 53 D HN 0.288 nan 8.370 nan 0.000 0.481 54 K N -0.373 119.950 120.400 -0.129 0.000 2.487 54 K HA 0.147 4.456 4.320 -0.019 0.000 0.192 54 K C 0.958 177.508 176.600 -0.083 0.000 1.027 54 K CA 0.429 56.645 56.287 -0.117 0.000 1.054 54 K CB 0.526 32.905 32.500 -0.201 0.000 0.824 54 K HN 0.101 nan 8.250 nan 0.000 0.510 55 G N 1.969 110.716 108.800 -0.089 0.000 2.198 55 G HA2 -0.246 3.702 3.960 -0.019 0.000 0.257 55 G HA3 -0.246 3.702 3.960 -0.019 0.000 0.257 55 G C -0.005 174.897 174.900 0.004 0.000 1.042 55 G CA -0.240 44.833 45.100 -0.046 0.000 0.791 55 G HN 0.246 nan 8.290 nan 0.000 0.502 56 L N 1.662 122.873 121.223 -0.019 0.000 2.423 56 L HA 0.353 4.681 4.340 -0.019 0.000 0.249 56 L C 1.548 178.505 176.870 0.145 0.000 1.276 56 L CA 0.546 55.426 54.840 0.067 0.000 1.199 56 L CB -0.106 41.967 42.059 0.022 0.000 1.407 56 L HN 0.408 nan 8.230 nan 0.000 0.410 57 T N -4.947 109.608 114.554 0.002 0.000 3.111 57 T HA 0.217 4.556 4.350 -0.019 0.000 0.284 57 T C 0.649 175.171 174.700 -0.297 0.000 0.983 57 T CA -0.355 61.694 62.100 -0.085 0.000 0.900 57 T CB 0.028 68.751 68.868 -0.241 0.000 1.132 57 T HN 0.245 nan 8.240 nan 0.000 0.531 58 H N 0.222 119.294 119.070 0.004 0.000 2.570 58 H HA 0.401 4.946 4.556 -0.019 0.000 0.342 58 H C -0.450 174.867 175.328 -0.017 0.000 1.245 58 H CA -0.822 55.192 56.048 -0.057 0.000 1.318 58 H CB 0.553 30.310 29.762 -0.008 0.000 1.694 58 H HN 0.090 nan 8.280 nan 0.000 0.592 59 Y N -0.047 120.349 120.300 0.160 0.000 2.683 59 Y HA 0.213 4.752 4.550 -0.020 0.000 0.340 59 Y C 1.283 177.229 175.900 0.078 0.000 1.245 59 Y CA 0.621 58.772 58.100 0.085 0.000 1.485 59 Y CB 0.235 38.733 38.460 0.062 0.000 1.328 59 Y HN 0.635 nan 8.280 nan 0.000 0.603 60 G N 2.106 111.050 108.800 0.241 0.000 2.735 60 G HA2 0.619 4.567 3.960 -0.019 0.000 0.301 60 G HA3 0.619 4.567 3.960 -0.019 0.000 0.301 60 G C -2.912 172.046 174.900 0.096 0.000 1.279 60 G CA -1.980 43.205 45.100 0.141 0.000 1.019 60 G HN 0.343 nan 8.290 nan 0.000 0.497 61 P HA 0.110 nan 4.420 nan 0.000 0.268 61 P C 0.403 177.712 177.300 0.015 0.000 1.208 61 P CA -0.106 63.011 63.100 0.029 0.000 0.777 61 P CB 0.742 32.459 31.700 0.029 0.000 0.875 62 N N 0.896 119.588 118.700 -0.013 0.000 2.223 62 N HA -0.131 4.598 4.740 -0.019 0.000 0.185 62 N C 1.492 177.000 175.510 -0.003 0.000 1.016 62 N CA 0.565 53.600 53.050 -0.025 0.000 0.863 62 N CB -0.436 38.018 38.487 -0.055 0.000 0.983 62 N HN 0.414 nan 8.380 nan 0.000 0.429 63 I N -0.285 120.290 120.570 0.007 0.000 3.111 63 I HA 0.074 4.232 4.170 -0.019 0.000 0.272 63 I C 0.613 176.748 176.117 0.030 0.000 1.268 63 I CA 0.185 61.495 61.300 0.017 0.000 1.467 63 I CB -0.276 37.735 38.000 0.018 0.000 1.087 63 I HN 0.183 nan 8.210 nan 0.000 0.467 64 G N 0.481 109.301 108.800 0.034 0.000 2.555 64 G HA2 -0.121 3.828 3.960 -0.019 0.000 0.686 64 G HA3 -0.121 3.828 3.960 -0.019 0.000 0.686 64 G C -0.682 174.243 174.900 0.043 0.000 1.275 64 G CA -0.808 44.319 45.100 0.045 0.000 0.871 64 G HN 0.089 nan 8.290 nan 0.000 0.603 65 L N 0.962 122.214 121.223 0.048 0.000 2.455 65 L HA 0.131 4.460 4.340 -0.019 0.000 0.272 65 L C 2.194 179.083 176.870 0.032 0.000 1.174 65 L CA -0.508 54.361 54.840 0.049 0.000 0.869 65 L CB 0.799 42.896 42.059 0.063 0.000 1.130 65 L HN 0.699 nan 8.230 nan 0.000 0.474 66 L N 3.578 124.819 121.223 0.030 0.000 2.042 66 L HA -0.231 4.098 4.340 -0.019 0.000 0.210 66 L C 2.588 179.461 176.870 0.005 0.000 1.076 66 L CA 1.837 56.687 54.840 0.017 0.000 0.749 66 L CB -0.570 41.501 42.059 0.019 0.000 0.893 66 L HN 0.779 nan 8.230 nan 0.000 0.432 67 E N -0.496 119.710 120.200 0.010 0.000 2.085 67 E HA -0.295 4.043 4.350 -0.019 0.000 0.194 67 E C 2.194 178.772 176.600 -0.036 0.000 0.994 67 E CA 1.837 58.229 56.400 -0.012 0.000 0.801 67 E CB -1.012 28.686 29.700 -0.005 0.000 0.743 67 E HN 0.504 nan 8.360 nan 0.000 0.453 68 L N 1.338 122.545 121.223 -0.026 0.000 2.072 68 L HA -0.024 4.305 4.340 -0.019 0.000 0.205 68 L C 2.549 179.391 176.870 -0.047 0.000 1.079 68 L CA 1.530 56.348 54.840 -0.038 0.000 0.752 68 L CB -0.381 41.670 42.059 -0.014 0.000 0.906 68 L HN -0.089 nan 8.230 nan 0.000 0.436 69 R N -0.328 120.151 120.500 -0.035 0.000 2.105 69 R HA -0.160 4.169 4.340 -0.019 0.000 0.239 69 R C 2.122 178.388 176.300 -0.058 0.000 1.135 69 R CA 1.747 57.816 56.100 -0.051 0.000 0.967 69 R CB -0.302 29.988 30.300 -0.017 0.000 0.861 69 R HN 0.544 nan 8.270 nan 0.000 0.442 70 E N 0.184 120.360 120.200 -0.040 0.000 2.106 70 E HA -0.123 4.215 4.350 -0.019 0.000 0.192 70 E C 1.994 178.568 176.600 -0.043 0.000 0.984 70 E CA 0.981 57.359 56.400 -0.036 0.000 0.806 70 E CB -0.025 29.660 29.700 -0.026 0.000 0.750 70 E HN 0.351 nan 8.360 nan 0.000 0.458 71 A N 1.009 123.801 122.820 -0.047 0.000 1.969 71 A HA -0.128 4.180 4.320 -0.019 0.000 0.218 71 A C 2.112 179.671 177.584 -0.042 0.000 1.169 71 A CA 0.870 52.888 52.037 -0.031 0.000 0.635 71 A CB -0.420 18.563 19.000 -0.028 0.000 0.810 71 A HN 0.124 nan 8.150 nan 0.000 0.445 72 I N -0.376 120.124 120.570 -0.117 0.000 2.252 72 I HA -0.224 3.935 4.170 -0.019 0.000 0.245 72 I C 2.945 178.970 176.117 -0.153 0.000 1.102 72 I CA 0.881 62.027 61.300 -0.257 0.000 1.385 72 I CB -0.275 37.403 38.000 -0.536 0.000 1.064 72 I HN 0.344 nan 8.210 nan 0.000 0.414 73 A N 1.489 124.252 122.820 -0.096 0.000 1.908 73 A HA -0.261 4.047 4.320 -0.019 0.000 0.218 73 A C 2.144 179.701 177.584 -0.045 0.000 1.181 73 A CA 2.153 54.156 52.037 -0.056 0.000 0.627 73 A CB -0.725 18.248 19.000 -0.044 0.000 0.818 73 A HN 0.620 nan 8.150 nan 0.000 0.445 74 E N -0.027 120.150 120.200 -0.038 0.000 2.106 74 E HA -0.201 4.138 4.350 -0.019 0.000 0.192 74 E C 1.965 178.548 176.600 -0.027 0.000 0.984 74 E CA 1.251 57.634 56.400 -0.029 0.000 0.806 74 E CB -0.271 29.420 29.700 -0.015 0.000 0.750 74 E HN 0.532 nan 8.360 nan 0.000 0.458 75 K N 1.678 122.069 120.400 -0.015 0.000 2.057 75 K HA -0.097 4.211 4.320 -0.019 0.000 0.206 75 K C 2.103 178.693 176.600 -0.018 0.000 1.050 75 K CA 1.061 57.346 56.287 -0.004 0.000 0.935 75 K CB -0.228 32.306 32.500 0.056 0.000 0.715 75 K HN 0.291 nan 8.250 nan 0.000 0.439 76 L N 0.992 122.208 121.223 -0.012 0.000 2.046 76 L HA -0.184 4.144 4.340 -0.019 0.000 0.208 76 L C 2.725 179.591 176.870 -0.008 0.000 1.077 76 L CA 1.356 56.205 54.840 0.016 0.000 0.747 76 L CB -0.433 41.651 42.059 0.042 0.000 0.896 76 L HN 0.159 nan 8.230 nan 0.000 0.432 77 K N 0.785 121.169 120.400 -0.028 0.000 2.001 77 K HA -0.191 4.118 4.320 -0.019 0.000 0.208 77 K C 2.133 178.702 176.600 -0.053 0.000 1.048 77 K CA 1.610 57.873 56.287 -0.041 0.000 0.932 77 K CB -0.182 32.290 32.500 -0.048 0.000 0.715 77 K HN 0.005 nan 8.250 nan 0.000 0.437 78 K N 0.058 120.421 120.400 -0.063 0.000 2.025 78 K HA -0.137 4.172 4.320 -0.019 0.000 0.207 78 K C 2.103 178.640 176.600 -0.105 0.000 1.049 78 K CA 1.628 57.864 56.287 -0.084 0.000 0.933 78 K CB 0.008 32.450 32.500 -0.097 0.000 0.714 78 K HN 0.269 nan 8.250 nan 0.000 0.438 79 Q N -0.474 119.261 119.800 -0.109 0.000 2.212 79 Q HA -0.028 4.301 4.340 -0.019 0.000 0.199 79 Q C 0.877 176.814 176.000 -0.105 0.000 0.950 79 Q CA 1.294 57.023 55.803 -0.124 0.000 0.863 79 Q CB 0.219 28.883 28.738 -0.124 0.000 0.944 79 Q HN 0.446 nan 8.270 nan 0.000 0.465 80 N N -1.200 117.462 118.700 -0.064 0.000 2.184 80 N HA 0.158 4.887 4.740 -0.019 0.000 0.206 80 N C 0.423 175.910 175.510 -0.038 0.000 1.151 80 N CA 0.376 53.401 53.050 -0.043 0.000 0.878 80 N CB 1.477 39.975 38.487 0.019 0.000 1.014 80 N HN 0.217 nan 8.380 nan 0.000 0.512 81 G N 1.304 110.078 108.800 -0.043 0.000 2.179 81 G HA2 -0.293 3.656 3.960 -0.019 0.000 0.257 81 G HA3 -0.293 3.656 3.960 -0.019 0.000 0.257 81 G C -0.102 174.795 174.900 -0.004 0.000 1.010 81 G CA 0.075 45.159 45.100 -0.027 0.000 0.736 81 G HN 0.320 nan 8.290 nan 0.000 0.513 82 I N 0.539 121.114 120.570 0.009 0.000 2.304 82 I HA 0.356 4.514 4.170 -0.019 0.000 0.291 82 I C 0.256 176.351 176.117 -0.037 0.000 1.018 82 I CA -0.732 60.588 61.300 0.033 0.000 1.260 82 I CB 1.497 39.567 38.000 0.117 0.000 1.390 82 I HN 0.124 nan 8.210 nan 0.000 0.475 83 E N 6.587 126.704 120.200 -0.138 0.000 2.081 83 E HA 0.616 4.954 4.350 -0.019 0.000 0.281 83 E C -1.107 175.274 176.600 -0.367 0.000 0.986 83 E CA -0.376 55.901 56.400 -0.204 0.000 0.796 83 E CB 1.036 30.614 29.700 -0.204 0.000 1.085 83 E HN 0.640 nan 8.360 nan 0.000 0.398 84 A N 4.356 127.057 122.820 -0.199 0.000 2.393 84 A HA 0.423 4.732 4.320 -0.019 0.000 0.306 84 A C -1.148 176.397 177.584 -0.066 0.000 1.050 84 A CA -0.942 51.009 52.037 -0.144 0.000 0.724 84 A CB 1.276 20.328 19.000 0.087 0.000 1.248 84 A HN 0.622 nan 8.150 nan 0.000 0.424 85 D N 3.570 123.946 120.400 -0.040 0.000 2.339 85 D HA 0.265 4.893 4.640 -0.019 0.000 0.256 85 D C -1.170 175.137 176.300 0.012 0.000 1.214 85 D CA -1.827 52.165 54.000 -0.015 0.000 0.877 85 D CB 1.202 42.000 40.800 -0.002 0.000 1.111 85 D HN 0.204 nan 8.370 nan 0.000 0.478 86 P HA -0.158 nan 4.420 nan 0.000 0.220 86 P C 0.732 178.039 177.300 0.011 0.000 1.148 86 P CA 1.032 64.132 63.100 0.001 0.000 0.803 86 P CB 0.414 32.106 31.700 -0.014 0.000 0.782 87 K N -0.324 120.084 120.400 0.013 0.000 2.155 87 K HA -0.028 4.281 4.320 -0.019 0.000 0.203 87 K C 1.907 178.524 176.600 0.028 0.000 1.052 87 K CA 1.978 58.276 56.287 0.019 0.000 0.948 87 K CB -0.268 32.242 32.500 0.017 0.000 0.728 87 K HN 0.318 nan 8.250 nan 0.000 0.448 88 T N -3.583 110.993 114.554 0.037 0.000 2.993 88 T HA 0.170 4.509 4.350 -0.019 0.000 0.260 88 T C 1.095 175.831 174.700 0.060 0.000 0.939 88 T CA -0.399 61.730 62.100 0.048 0.000 0.886 88 T CB 0.356 69.258 68.868 0.057 0.000 1.209 88 T HN 0.015 nan 8.240 nan 0.000 0.518 89 E N 0.716 120.963 120.200 0.077 0.000 2.538 89 E HA 0.429 4.768 4.350 -0.019 0.000 0.207 89 E C -0.415 176.247 176.600 0.104 0.000 1.002 89 E CA -0.094 56.378 56.400 0.119 0.000 0.952 89 E CB 0.839 30.686 29.700 0.246 0.000 1.031 89 E HN 0.565 nan 8.360 nan 0.000 0.476 90 I N 1.659 122.268 120.570 0.066 0.000 2.498 90 I HA 0.390 4.548 4.170 -0.019 0.000 0.290 90 I C -0.748 175.397 176.117 0.047 0.000 1.032 90 I CA -0.725 60.612 61.300 0.061 0.000 1.073 90 I CB 1.926 39.944 38.000 0.030 0.000 1.251 90 I HN -0.039 nan 8.210 nan 0.000 0.426 91 M N 6.765 126.403 119.600 0.064 0.000 2.326 91 M HA 0.562 5.030 4.480 -0.019 0.000 0.306 91 M C -1.696 174.665 176.300 0.103 0.000 1.054 91 M CA -0.635 54.697 55.300 0.054 0.000 0.922 91 M CB 2.091 34.700 32.600 0.015 0.000 1.632 91 M HN 0.297 nan 8.290 nan 0.000 0.436 92 V N 5.790 125.762 119.914 0.097 0.000 2.567 92 V HA 0.530 4.639 4.120 -0.019 0.000 0.289 92 V C -0.152 175.997 176.094 0.092 0.000 1.049 92 V CA -0.481 61.907 62.300 0.146 0.000 0.969 92 V CB 1.391 33.293 31.823 0.132 0.000 0.995 92 V HN 0.826 nan 8.190 nan 0.000 0.471 93 L N 3.450 124.732 121.223 0.098 0.000 2.303 93 L HA 0.518 4.846 4.340 -0.019 0.000 0.256 93 L C -0.663 176.240 176.870 0.055 0.000 1.034 93 L CA -0.968 53.892 54.840 0.034 0.000 0.832 93 L CB 1.848 43.886 42.059 -0.036 0.000 1.403 93 L HN 0.301 nan 8.230 nan 0.000 0.419 94 L N 2.605 123.845 121.223 0.028 0.000 2.391 94 L HA 0.364 4.693 4.340 -0.019 0.000 0.249 94 L C 0.613 177.512 176.870 0.047 0.000 1.308 94 L CA 0.485 55.353 54.840 0.047 0.000 1.209 94 L CB -1.290 40.789 42.059 0.035 0.000 1.401 94 L HN 0.866 nan 8.230 nan 0.000 0.416 95 G N 1.422 110.261 108.800 0.065 0.000 2.705 95 G HA2 -0.067 3.882 3.960 -0.019 0.000 0.686 95 G HA3 -0.067 3.882 3.960 -0.019 0.000 0.686 95 G C 0.703 175.584 174.900 -0.031 0.000 1.285 95 G CA -0.310 44.819 45.100 0.049 0.000 0.800 95 G HN 0.584 nan 8.290 nan 0.000 0.611 96 A N 0.864 123.633 122.820 -0.084 0.000 2.067 96 A HA -0.019 4.289 4.320 -0.019 0.000 0.219 96 A C 2.164 179.614 177.584 -0.224 0.000 1.158 96 A CA 2.012 53.923 52.037 -0.210 0.000 0.661 96 A CB -0.404 18.446 19.000 -0.251 0.000 0.801 96 A HN 0.992 nan 8.150 nan 0.000 0.452 97 N N -0.457 118.249 118.700 0.011 0.000 2.192 97 N HA -0.225 4.504 4.740 -0.019 0.000 0.188 97 N C 1.804 177.328 175.510 0.023 0.000 1.013 97 N CA 1.338 54.512 53.050 0.206 0.000 0.863 97 N CB -0.128 38.519 38.487 0.266 0.000 0.990 97 N HN 0.648 nan 8.380 nan 0.000 0.430 98 Q N -0.086 119.657 119.800 -0.096 0.000 2.226 98 Q HA -0.081 4.247 4.340 -0.019 0.000 0.204 98 Q C 2.050 177.875 176.000 -0.290 0.000 0.975 98 Q CA 1.041 56.752 55.803 -0.153 0.000 0.866 98 Q CB -0.065 28.588 28.738 -0.142 0.000 0.915 98 Q HN 0.452 nan 8.270 nan 0.000 0.440 99 A N 0.329 122.868 122.820 -0.469 0.000 1.978 99 A HA -0.172 4.136 4.320 -0.019 0.000 0.220 99 A C 1.655 178.930 177.584 -0.514 0.000 1.170 99 A CA 1.108 52.814 52.037 -0.553 0.000 0.636 99 A CB -0.683 17.914 19.000 -0.671 0.000 0.810 99 A HN 0.325 nan 8.150 nan 0.000 0.448 100 F N -0.627 119.314 119.950 -0.014 0.000 2.074 100 F HA -0.062 4.454 4.527 -0.019 0.000 0.293 100 F C 2.217 177.993 175.800 -0.040 0.000 1.116 100 F CA 1.104 59.110 58.000 0.009 0.000 1.212 100 F CB -0.543 38.528 39.000 0.118 0.000 0.998 100 F HN 0.139 nan 8.300 nan 0.000 0.471 101 L N 0.061 121.333 121.223 0.082 0.000 1.994 101 L HA -0.248 4.081 4.340 -0.019 0.000 0.208 101 L C 2.364 179.145 176.870 -0.147 0.000 1.071 101 L CA 1.779 56.615 54.840 -0.007 0.000 0.745 101 L CB -0.331 41.711 42.059 -0.028 0.000 0.892 101 L HN 0.258 nan 8.230 nan 0.000 0.431 102 M N -1.218 118.157 119.600 -0.376 0.000 2.175 102 M HA -0.102 4.366 4.480 -0.019 0.000 0.264 102 M C 2.119 178.305 176.300 -0.191 0.000 1.063 102 M CA 1.539 56.521 55.300 -0.531 0.000 1.119 102 M CB -0.826 31.345 32.600 -0.715 0.000 1.377 102 M HN 0.359 nan 8.290 nan 0.000 0.415 103 G N 0.625 109.338 108.800 -0.146 0.000 2.402 103 G HA2 -0.115 3.834 3.960 -0.019 0.000 0.216 103 G HA3 -0.115 3.834 3.960 -0.019 0.000 0.216 103 G C 1.540 176.446 174.900 0.009 0.000 1.162 103 G CA 0.325 45.394 45.100 -0.052 0.000 0.777 103 G HN 0.308 nan 8.290 nan 0.000 0.539 104 L N 0.892 122.065 121.223 -0.082 0.000 2.093 104 L HA -0.048 4.280 4.340 -0.019 0.000 0.208 104 L C 2.926 179.524 176.870 -0.454 0.000 1.085 104 L CA 0.980 55.600 54.840 -0.367 0.000 0.755 104 L CB -0.222 41.725 42.059 -0.188 0.000 0.904 104 L HN 0.140 nan 8.230 nan 0.000 0.435 105 S N -0.186 115.444 115.700 -0.116 0.000 2.547 105 S HA -0.026 4.433 4.470 -0.019 0.000 0.235 105 S C 1.907 176.555 174.600 0.080 0.000 0.980 105 S CA 0.768 58.992 58.200 0.039 0.000 0.941 105 S CB -0.068 63.340 63.200 0.348 0.000 0.763 105 S HN 0.465 nan 8.310 nan 0.000 0.532 106 A N 0.463 123.324 122.820 0.069 0.000 2.123 106 A HA 0.271 4.579 4.320 -0.019 0.000 0.214 106 A C 1.421 179.255 177.584 0.416 0.000 1.152 106 A CA 0.652 52.823 52.037 0.224 0.000 0.728 106 A CB -0.299 18.800 19.000 0.166 0.000 0.814 106 A HN 0.695 nan 8.150 nan 0.000 0.464 107 F N -4.186 115.888 119.950 0.207 0.000 2.743 107 F HA 0.425 4.941 4.527 -0.019 0.000 0.356 107 F C -0.104 175.788 175.800 0.153 0.000 0.845 107 F CA -0.996 57.152 58.000 0.247 0.000 1.058 107 F CB 0.073 39.294 39.000 0.369 0.000 0.952 107 F HN -0.118 nan 8.300 nan 0.000 0.620 108 L N 3.950 124.827 121.223 -0.578 0.000 2.601 108 L HA 0.221 4.550 4.340 -0.019 0.000 0.277 108 L C -0.020 176.815 176.870 -0.058 0.000 1.219 108 L CA 0.318 54.984 54.840 -0.290 0.000 0.915 108 L CB 0.105 41.916 42.059 -0.414 0.000 1.160 108 L HN 0.093 nan 8.230 nan 0.000 0.494 109 K N 2.919 123.333 120.400 0.023 0.000 2.245 109 K HA 0.329 4.638 4.320 -0.019 0.000 0.234 109 K C -0.729 175.883 176.600 0.020 0.000 1.021 109 K CA -0.944 55.361 56.287 0.031 0.000 0.898 109 K CB 0.476 33.009 32.500 0.055 0.000 1.163 109 K HN 0.453 nan 8.250 nan 0.000 0.459 110 D N 0.509 120.920 120.400 0.019 0.000 2.531 110 D HA 0.072 4.701 4.640 -0.019 0.000 0.239 110 D C 1.188 177.501 176.300 0.021 0.000 1.144 110 D CA 1.576 55.585 54.000 0.016 0.000 0.869 110 D CB 0.177 40.985 40.800 0.014 0.000 1.160 110 D HN 0.716 nan 8.370 nan 0.000 0.484 111 G N 2.771 111.583 108.800 0.020 0.000 2.220 111 G HA2 -0.352 3.597 3.960 -0.019 0.000 0.269 111 G HA3 -0.352 3.597 3.960 -0.019 0.000 0.269 111 G C 0.340 175.260 174.900 0.034 0.000 0.977 111 G CA 0.327 45.442 45.100 0.025 0.000 0.634 111 G HN 0.596 nan 8.290 nan 0.000 0.539 112 E N 1.082 121.306 120.200 0.039 0.000 2.414 112 E HA 0.316 4.655 4.350 -0.019 0.000 0.263 112 E C 0.331 176.964 176.600 0.056 0.000 1.000 112 E CA 0.218 56.652 56.400 0.056 0.000 0.914 112 E CB 0.472 30.218 29.700 0.076 0.000 0.948 112 E HN 0.588 nan 8.360 nan 0.000 0.444 113 E N 1.153 121.393 120.200 0.067 0.000 2.313 113 E HA 0.281 4.619 4.350 -0.019 0.000 0.272 113 E C -1.057 175.590 176.600 0.078 0.000 1.038 113 E CA -0.479 55.960 56.400 0.066 0.000 0.863 113 E CB 1.496 31.238 29.700 0.070 0.000 1.060 113 E HN 0.101 nan 8.360 nan 0.000 0.402 114 V N 4.257 124.208 119.914 0.061 0.000 2.443 114 V HA 0.208 4.317 4.120 -0.019 0.000 0.293 114 V C -0.357 175.756 176.094 0.033 0.000 1.021 114 V CA -0.709 61.629 62.300 0.063 0.000 0.848 114 V CB 1.076 32.928 31.823 0.049 0.000 0.998 114 V HN 0.559 nan 8.190 nan 0.000 0.424 115 L N 6.143 127.390 121.223 0.041 0.000 2.410 115 L HA 0.444 4.772 4.340 -0.019 0.000 0.273 115 L C -0.431 176.414 176.870 -0.043 0.000 1.144 115 L CA 0.264 55.105 54.840 0.001 0.000 0.863 115 L CB 0.462 42.546 42.059 0.041 0.000 1.140 115 L HN 0.514 nan 8.230 nan 0.000 0.463 116 I N 5.242 125.765 120.570 -0.078 0.000 2.493 116 I HA 0.291 4.450 4.170 -0.019 0.000 0.279 116 I C -2.347 173.718 176.117 -0.088 0.000 1.045 116 I CA -1.971 59.288 61.300 -0.069 0.000 1.106 116 I CB 1.746 39.734 38.000 -0.019 0.000 1.216 116 I HN 0.297 nan 8.210 nan 0.000 0.459 117 P HA 0.072 nan 4.420 nan 0.000 0.267 117 P C -0.407 176.851 177.300 -0.072 0.000 1.205 117 P CA 0.210 63.254 63.100 -0.094 0.000 0.765 117 P CB 0.615 32.272 31.700 -0.072 0.000 0.828 118 T N 1.006 115.496 114.554 -0.106 0.000 2.924 118 T HA 0.602 4.941 4.350 -0.019 0.000 0.291 118 T C -2.923 171.690 174.700 -0.145 0.000 1.045 118 T CA -3.130 58.907 62.100 -0.105 0.000 1.015 118 T CB 1.263 70.082 68.868 -0.082 0.000 1.103 118 T HN -0.027 nan 8.240 nan 0.000 0.496 119 P HA 0.427 nan 4.420 nan 0.000 0.265 119 P C -0.961 176.194 177.300 -0.242 0.000 1.193 119 P CA -0.023 62.918 63.100 -0.265 0.000 0.765 119 P CB 0.312 31.584 31.700 -0.713 0.000 0.823 120 A N 3.499 126.270 122.820 -0.081 0.000 2.485 120 A HA 0.611 4.920 4.320 -0.019 0.000 0.292 120 A C -0.867 176.680 177.584 -0.061 0.000 1.147 120 A CA -0.864 51.146 52.037 -0.045 0.000 0.750 120 A CB 0.643 19.699 19.000 0.093 0.000 1.331 120 A HN 0.510 nan 8.150 nan 0.000 0.419 121 F N 1.161 120.790 119.950 -0.535 0.000 2.563 121 F HA 0.227 4.743 4.527 -0.018 0.000 0.363 121 F C 1.726 177.144 175.800 -0.637 0.000 1.123 121 F CA 0.403 57.999 58.000 -0.675 0.000 1.307 121 F CB 1.083 39.393 39.000 -1.149 0.000 1.115 121 F HN 0.511 nan 8.300 nan 0.000 0.592 122 V N 0.889 120.206 119.914 -0.995 0.000 2.568 122 V HA -0.209 3.900 4.120 -0.019 0.000 0.253 122 V C 1.664 177.269 176.094 -0.815 0.000 1.072 122 V CA 2.153 63.953 62.300 -0.832 0.000 1.084 122 V CB -0.978 30.434 31.823 -0.685 0.000 0.676 122 V HN 0.788 nan 8.190 nan 0.000 0.469 123 S N -0.867 114.113 115.700 -1.200 0.000 2.461 123 S HA 0.049 4.508 4.470 -0.019 0.000 0.228 123 S C 1.661 176.122 174.600 -0.231 0.000 1.005 123 S CA 0.862 58.721 58.200 -0.569 0.000 0.942 123 S CB -0.411 62.588 63.200 -0.334 0.000 0.776 123 S HN 0.701 nan 8.310 nan 0.000 0.514 124 Y N 2.206 122.287 120.300 -0.364 0.000 2.036 124 Y HA -0.164 4.374 4.550 -0.019 0.000 0.273 124 Y C 2.799 178.613 175.900 -0.144 0.000 1.135 124 Y CA 0.304 58.246 58.100 -0.263 0.000 1.106 124 Y CB -1.613 36.709 38.460 -0.229 0.000 0.976 124 Y HN 0.260 nan 8.280 nan 0.000 0.483 125 A N 0.391 123.236 122.820 0.041 0.000 1.883 125 A HA -0.172 4.137 4.320 -0.019 0.000 0.217 125 A C 0.114 177.691 177.584 -0.011 0.000 1.186 125 A CA 2.093 54.130 52.037 -0.000 0.000 0.624 125 A CB -1.970 17.010 19.000 -0.033 0.000 0.822 125 A HN 0.340 nan 8.150 nan 0.000 0.444 126 P HA -0.110 nan 4.420 nan 0.000 0.215 126 P C 1.752 179.059 177.300 0.011 0.000 1.153 126 P CA 1.906 64.989 63.100 -0.028 0.000 0.853 126 P CB -0.104 31.559 31.700 -0.063 0.000 0.788 127 A N -0.725 122.119 122.820 0.040 0.000 1.933 127 A HA -0.153 4.156 4.320 -0.019 0.000 0.218 127 A C 2.300 179.919 177.584 0.057 0.000 1.175 127 A CA 1.695 53.782 52.037 0.084 0.000 0.628 127 A CB -1.694 17.415 19.000 0.182 0.000 0.814 127 A HN 0.020 nan 8.150 nan 0.000 0.444 128 V N 0.173 120.112 119.914 0.041 0.000 2.307 128 V HA -0.261 3.848 4.120 -0.019 0.000 0.245 128 V C 2.414 178.514 176.094 0.010 0.000 1.045 128 V CA 2.028 64.338 62.300 0.017 0.000 1.024 128 V CB -0.660 31.172 31.823 0.015 0.000 0.651 128 V HN 0.577 nan 8.190 nan 0.000 0.449 129 I N -0.481 120.096 120.570 0.012 0.000 2.226 129 I HA -0.253 3.906 4.170 -0.019 0.000 0.245 129 I C 2.318 178.444 176.117 0.015 0.000 1.100 129 I CA 1.571 62.877 61.300 0.009 0.000 1.374 129 I CB -0.309 37.692 38.000 0.002 0.000 1.057 129 I HN 0.251 nan 8.210 nan 0.000 0.413 130 L N 0.470 121.709 121.223 0.026 0.000 2.083 130 L HA -0.168 4.161 4.340 -0.019 0.000 0.209 130 L C 2.694 179.593 176.870 0.048 0.000 1.083 130 L CA 1.181 56.046 54.840 0.041 0.000 0.752 130 L CB -0.640 41.455 42.059 0.060 0.000 0.899 130 L HN 0.236 nan 8.230 nan 0.000 0.433 131 A N -0.584 122.259 122.820 0.039 0.000 2.168 131 A HA 0.142 4.450 4.320 -0.019 0.000 0.215 131 A C 1.788 179.371 177.584 -0.002 0.000 1.152 131 A CA 1.118 53.169 52.037 0.024 0.000 0.716 131 A CB -0.434 18.551 19.000 -0.025 0.000 0.794 131 A HN 0.571 nan 8.150 nan 0.000 0.465 132 G N -2.930 105.871 108.800 0.002 0.000 2.184 132 G HA2 0.037 3.985 3.960 -0.019 0.000 0.206 132 G HA3 0.037 3.985 3.960 -0.019 0.000 0.206 132 G C 0.677 175.575 174.900 -0.003 0.000 0.995 132 G CA 0.209 45.308 45.100 -0.001 0.000 0.651 132 G HN 1.287 nan 8.290 nan 0.000 0.511 133 G N -0.631 108.165 108.800 -0.007 0.000 2.606 133 G HA2 0.624 4.573 3.960 -0.019 0.000 0.262 133 G HA3 0.624 4.573 3.960 -0.019 0.000 0.262 133 G C -0.360 174.546 174.900 0.011 0.000 1.394 133 G CA -0.134 44.967 45.100 0.002 0.000 1.044 133 G HN 0.452 nan 8.290 nan 0.000 0.553 134 K N 1.143 121.555 120.400 0.019 0.000 2.579 134 K HA 0.368 4.676 4.320 -0.019 0.000 0.250 134 K C -2.673 173.940 176.600 0.023 0.000 0.952 134 K CA -1.928 54.372 56.287 0.022 0.000 0.857 134 K CB 2.550 35.068 32.500 0.029 0.000 1.123 134 K HN 0.215 nan 8.250 nan 0.000 0.433 135 P HA 0.063 nan 4.420 nan 0.000 0.276 135 P C -0.731 176.570 177.300 0.002 0.000 1.235 135 P CA -0.376 62.727 63.100 0.006 0.000 0.772 135 P CB 1.223 32.922 31.700 -0.001 0.000 0.871 136 V N 4.389 124.297 119.914 -0.010 0.000 2.325 136 V HA 0.173 4.282 4.120 -0.019 0.000 0.280 136 V C 0.485 176.497 176.094 -0.136 0.000 1.016 136 V CA -0.557 61.724 62.300 -0.031 0.000 0.818 136 V CB 0.960 32.801 31.823 0.031 0.000 1.019 136 V HN 0.482 nan 8.190 nan 0.000 0.434 137 E N 3.284 123.382 120.200 -0.170 0.000 2.324 137 E HA 0.316 4.654 4.350 -0.019 0.000 0.271 137 E C -0.781 175.507 176.600 -0.520 0.000 1.028 137 E CA -0.208 56.051 56.400 -0.236 0.000 0.890 137 E CB 1.683 31.297 29.700 -0.142 0.000 1.004 137 E HN 0.433 nan 8.360 nan 0.000 0.431 138 V N 6.216 125.849 119.914 -0.467 0.000 2.334 138 V HA 0.222 4.331 4.120 -0.019 0.000 0.281 138 V C -2.208 173.717 176.094 -0.281 0.000 1.016 138 V CA -2.238 59.713 62.300 -0.582 0.000 0.832 138 V CB 1.172 32.781 31.823 -0.356 0.000 0.999 138 V HN 0.557 nan 8.190 nan 0.000 0.439 139 P HA 0.205 nan 4.420 nan 0.000 0.268 139 P C -0.107 177.044 177.300 -0.248 0.000 1.205 139 P CA 0.205 63.164 63.100 -0.234 0.000 0.771 139 P CB 0.453 31.994 31.700 -0.265 0.000 0.858 140 T N 0.144 114.526 114.554 -0.287 0.000 2.885 140 T HA 0.598 4.937 4.350 -0.019 0.000 0.285 140 T C -0.976 173.540 174.700 -0.308 0.000 1.019 140 T CA -0.670 61.352 62.100 -0.129 0.000 1.010 140 T CB 0.648 69.524 68.868 0.014 0.000 1.022 140 T HN 0.141 nan 8.240 nan 0.000 0.466 141 Y N 0.429 120.693 120.300 -0.061 0.000 2.409 141 Y HA 0.404 4.943 4.550 -0.019 0.000 0.339 141 Y C 1.779 177.303 175.900 -0.628 0.000 1.033 141 Y CA -1.099 56.882 58.100 -0.198 0.000 1.094 141 Y CB 1.757 40.155 38.460 -0.104 0.000 1.210 141 Y HN 0.907 nan 8.280 nan 0.000 0.456 142 E N 1.602 121.385 120.200 -0.694 0.000 2.130 142 E HA -0.296 4.043 4.350 -0.019 0.000 0.196 142 E C 1.666 178.004 176.600 -0.437 0.000 0.998 142 E CA 1.758 57.539 56.400 -1.031 0.000 0.806 142 E CB 0.148 29.683 29.700 -0.274 0.000 0.738 142 E HN 0.895 nan 8.360 nan 0.000 0.459 143 E N -0.049 120.052 120.200 -0.166 0.000 2.153 143 E HA -0.184 4.155 4.350 -0.019 0.000 0.194 143 E C 0.656 177.205 176.600 -0.085 0.000 0.988 143 E CA 1.324 57.676 56.400 -0.079 0.000 0.811 143 E CB 0.124 29.802 29.700 -0.037 0.000 0.746 143 E HN 0.240 nan 8.360 nan 0.000 0.466 144 D N 0.564 120.904 120.400 -0.100 0.000 2.325 144 D HA 0.011 4.640 4.640 -0.019 0.000 0.225 144 D C -0.420 175.830 176.300 -0.083 0.000 1.096 144 D CA 0.188 54.151 54.000 -0.062 0.000 0.844 144 D CB 0.169 40.965 40.800 -0.007 0.000 0.925 144 D HN 0.223 nan 8.370 nan 0.000 0.513 145 E N -0.705 119.392 120.200 -0.170 0.000 2.586 145 E HA -0.276 4.063 4.350 -0.019 0.000 0.259 145 E C -0.328 176.287 176.600 0.025 0.000 1.107 145 E CA 0.053 56.397 56.400 -0.092 0.000 0.754 145 E CB -1.936 27.777 29.700 0.022 0.000 1.335 145 E HN 0.367 nan 8.360 nan 0.000 0.411 146 F N -2.455 117.489 119.950 -0.010 0.000 3.006 146 F HA -0.303 4.213 4.527 -0.019 0.000 0.289 146 F C 0.922 176.682 175.800 -0.065 0.000 0.772 146 F CA 1.245 59.201 58.000 -0.073 0.000 1.162 146 F CB -1.413 37.492 39.000 -0.159 0.000 1.382 146 F HN 0.099 nan 8.300 nan 0.000 0.406 147 R N 0.990 121.531 120.500 0.069 0.000 2.298 147 R HA 0.419 4.748 4.340 -0.019 0.000 0.310 147 R C 0.100 176.416 176.300 0.027 0.000 1.068 147 R CA -0.967 55.156 56.100 0.038 0.000 0.957 147 R CB 0.664 30.975 30.300 0.019 0.000 1.003 147 R HN 0.119 nan 8.270 nan 0.000 0.454 148 L N 3.246 124.473 121.223 0.006 0.000 2.578 148 L HA -0.045 4.284 4.340 -0.019 0.000 0.279 148 L C -0.196 176.665 176.870 -0.016 0.000 1.227 148 L CA 0.780 55.613 54.840 -0.012 0.000 0.900 148 L CB 0.048 42.081 42.059 -0.045 0.000 1.144 148 L HN 0.534 nan 8.230 nan 0.000 0.496 149 N N 3.782 122.482 118.700 -0.001 0.000 2.424 149 N HA 0.150 4.878 4.740 -0.019 0.000 0.271 149 N C 0.752 176.224 175.510 -0.063 0.000 0.985 149 N CA -0.397 52.646 53.050 -0.012 0.000 0.921 149 N CB 1.741 40.246 38.487 0.030 0.000 1.149 149 N HN 0.533 nan 8.380 nan 0.000 0.492 150 V N 2.742 122.599 119.914 -0.096 0.000 2.469 150 V HA -0.193 3.916 4.120 -0.019 0.000 0.251 150 V C 1.337 177.353 176.094 -0.130 0.000 1.064 150 V CA 1.468 63.658 62.300 -0.184 0.000 1.066 150 V CB -0.309 31.444 31.823 -0.116 0.000 0.667 150 V HN 0.629 nan 8.190 nan 0.000 0.461 151 D N -0.315 120.060 120.400 -0.042 0.000 2.218 151 D HA -0.170 4.459 4.640 -0.019 0.000 0.204 151 D C 2.174 178.483 176.300 0.014 0.000 0.976 151 D CA 1.169 55.167 54.000 -0.004 0.000 0.853 151 D CB 0.006 40.803 40.800 -0.005 0.000 0.939 151 D HN 0.495 nan 8.370 nan 0.000 0.481 152 E N 0.039 120.257 120.200 0.029 0.000 2.072 152 E HA -0.080 4.259 4.350 -0.019 0.000 0.190 152 E C 1.880 178.571 176.600 0.152 0.000 0.982 152 E CA 0.256 56.736 56.400 0.133 0.000 0.803 152 E CB -0.193 29.625 29.700 0.196 0.000 0.755 152 E HN 0.009 nan 8.360 nan 0.000 0.453 153 L N 1.207 122.397 121.223 -0.056 0.000 2.042 153 L HA -0.166 4.162 4.340 -0.019 0.000 0.210 153 L C 1.886 178.748 176.870 -0.013 0.000 1.076 153 L CA 1.815 56.530 54.840 -0.207 0.000 0.749 153 L CB -0.599 40.919 42.059 -0.903 0.000 0.893 153 L HN 0.118 nan 8.230 nan 0.000 0.432 154 K N -0.746 119.669 120.400 0.026 0.000 2.209 154 K HA -0.174 4.135 4.320 -0.019 0.000 0.204 154 K C 1.931 178.592 176.600 0.103 0.000 1.048 154 K CA 0.973 57.381 56.287 0.202 0.000 0.940 154 K CB -0.103 32.513 32.500 0.194 0.000 0.729 154 K HN 0.356 nan 8.250 nan 0.000 0.451 155 K N -0.156 120.262 120.400 0.030 0.000 2.155 155 K HA -0.107 4.202 4.320 -0.019 0.000 0.203 155 K C 1.392 177.813 176.600 -0.298 0.000 1.052 155 K CA 1.213 57.404 56.287 -0.161 0.000 0.948 155 K CB 0.027 32.347 32.500 -0.300 0.000 0.728 155 K HN 0.213 nan 8.250 nan 0.000 0.448 156 Y N 0.679 121.004 120.300 0.042 0.000 2.478 156 Y HA 0.025 4.564 4.550 -0.019 0.000 0.261 156 Y C 0.783 176.710 175.900 0.045 0.000 1.127 156 Y CA -0.667 57.457 58.100 0.040 0.000 1.288 156 Y CB 0.217 38.695 38.460 0.029 0.000 1.084 156 Y HN -0.221 nan 8.280 nan 0.000 0.530 157 V N 0.256 120.264 119.914 0.157 0.000 2.843 157 V HA 0.455 4.564 4.120 -0.019 0.000 0.305 157 V C 0.310 176.429 176.094 0.042 0.000 1.065 157 V CA -0.213 62.123 62.300 0.060 0.000 1.116 157 V CB 0.638 32.373 31.823 -0.146 0.000 0.968 157 V HN 0.272 nan 8.190 nan 0.000 0.487 158 T N -0.903 113.674 114.554 0.038 0.000 2.754 158 T HA 0.363 4.702 4.350 -0.019 0.000 0.296 158 T C 0.512 175.238 174.700 0.044 0.000 1.205 158 T CA -0.003 62.123 62.100 0.044 0.000 1.009 158 T CB 1.804 70.702 68.868 0.050 0.000 1.368 158 T HN 0.747 nan 8.240 nan 0.000 0.509 159 D N -0.032 120.393 120.400 0.043 0.000 2.309 159 D HA -0.085 4.544 4.640 -0.019 0.000 0.212 159 D C 1.220 177.547 176.300 0.044 0.000 0.968 159 D CA 0.623 54.648 54.000 0.042 0.000 0.882 159 D CB 0.017 40.837 40.800 0.033 0.000 0.918 159 D HN 0.310 nan 8.370 nan 0.000 0.503 160 K N 0.436 120.865 120.400 0.047 0.000 2.400 160 K HA 0.072 4.381 4.320 -0.019 0.000 0.194 160 K C 0.337 176.975 176.600 0.065 0.000 1.033 160 K CA 0.105 56.424 56.287 0.053 0.000 1.021 160 K CB -0.051 32.479 32.500 0.049 0.000 0.808 160 K HN 0.140 nan 8.250 nan 0.000 0.505 161 T N 1.801 116.392 114.554 0.062 0.000 2.829 161 T HA 0.035 4.374 4.350 -0.019 0.000 0.293 161 T C 1.150 175.901 174.700 0.085 0.000 0.970 161 T CA 0.318 62.460 62.100 0.071 0.000 1.168 161 T CB 1.141 70.038 68.868 0.048 0.000 0.911 161 T HN 0.073 nan 8.240 nan 0.000 0.535 162 R N 1.638 122.211 120.500 0.122 0.000 2.412 162 R HA 0.560 4.889 4.340 -0.019 0.000 0.212 162 R C 0.150 176.573 176.300 0.204 0.000 0.878 162 R CA 0.472 56.673 56.100 0.169 0.000 1.022 162 R CB 0.607 31.051 30.300 0.240 0.000 1.265 162 R HN 0.728 nan 8.270 nan 0.000 0.620 163 A N -0.080 122.862 122.820 0.203 0.000 2.593 163 A HA 0.646 4.954 4.320 -0.019 0.000 0.290 163 A C -1.984 175.682 177.584 0.136 0.000 1.126 163 A CA -0.660 51.498 52.037 0.201 0.000 0.695 163 A CB 1.427 20.649 19.000 0.371 0.000 1.290 163 A HN 0.091 nan 8.150 nan 0.000 0.414 164 L N 1.045 122.331 121.223 0.105 0.000 2.464 164 L HA 0.640 4.969 4.340 -0.019 0.000 0.266 164 L C -1.860 175.007 176.870 -0.005 0.000 0.965 164 L CA -0.549 54.327 54.840 0.060 0.000 0.833 164 L CB 1.591 43.714 42.059 0.106 0.000 1.296 164 L HN 0.737 nan 8.230 nan 0.000 0.405 165 I N 6.045 126.561 120.570 -0.091 0.000 2.382 165 I HA 0.414 4.573 4.170 -0.019 0.000 0.286 165 I C -0.027 175.958 176.117 -0.220 0.000 1.002 165 I CA -0.579 60.587 61.300 -0.223 0.000 1.135 165 I CB 1.733 39.427 38.000 -0.511 0.000 1.288 165 I HN 0.468 nan 8.210 nan 0.000 0.448 166 I N 2.947 123.430 120.570 -0.144 0.000 2.693 166 I HA 0.670 4.829 4.170 -0.019 0.000 0.303 166 I C -0.825 175.270 176.117 -0.036 0.000 1.025 166 I CA -0.688 60.566 61.300 -0.077 0.000 1.086 166 I CB 2.123 40.099 38.000 -0.039 0.000 1.268 166 I HN 0.457 nan 8.210 nan 0.000 0.440 167 N N 2.741 121.455 118.700 0.024 0.000 2.558 167 N HA 0.436 5.165 4.740 -0.019 0.000 0.285 167 N C -1.841 173.700 175.510 0.052 0.000 1.112 167 N CA -0.182 52.919 53.050 0.085 0.000 0.857 167 N CB 1.868 40.475 38.487 0.201 0.000 1.376 167 N HN 0.755 nan 8.380 nan 0.000 0.526 168 S N 3.674 119.419 115.700 0.076 0.000 2.677 168 S HA 0.599 5.058 4.470 -0.019 0.000 0.283 168 S C -2.922 171.787 174.600 0.182 0.000 1.159 168 S CA -1.111 57.137 58.200 0.081 0.000 1.001 168 S CB 1.001 64.228 63.200 0.045 0.000 1.032 168 S HN 0.342 nan 8.310 nan 0.000 0.487 169 P HA 0.154 nan 4.420 nan 0.000 0.268 169 P C -0.554 176.731 177.300 -0.025 0.000 1.205 169 P CA -0.311 62.815 63.100 0.043 0.000 0.771 169 P CB 0.315 32.030 31.700 0.024 0.000 0.858 170 C N 4.338 123.579 119.300 -0.099 0.000 2.452 170 C HA 0.396 4.844 4.460 -0.019 0.000 0.379 170 C C 0.218 174.997 174.990 -0.352 0.000 1.275 170 C CA -0.216 58.694 59.018 -0.179 0.000 2.056 170 C CB -1.123 26.511 27.740 -0.177 0.000 2.506 170 C HN 0.504 nan 8.230 nan 0.000 0.560 171 N N 5.634 124.097 118.700 -0.396 0.000 2.408 171 N HA 0.480 5.208 4.740 -0.019 0.000 0.280 171 N C -1.833 173.277 175.510 -0.666 0.000 1.002 171 N CA -2.271 50.386 53.050 -0.655 0.000 0.907 171 N CB 1.984 40.158 38.487 -0.520 0.000 1.161 171 N HN 0.543 nan 8.380 nan 0.000 0.488 172 P HA 0.104 nan 4.420 nan 0.000 0.267 172 P C 0.642 177.336 177.300 -1.011 0.000 1.289 172 P CA 0.340 62.656 63.100 -1.307 0.000 0.866 172 P CB 0.268 30.758 31.700 -2.018 0.000 1.309 173 T N -4.632 109.345 114.554 -0.962 0.000 3.014 173 T HA 0.211 4.549 4.350 -0.019 0.000 0.263 173 T C 1.684 176.205 174.700 -0.298 0.000 1.078 173 T CA 1.180 62.800 62.100 -0.799 0.000 1.135 173 T CB -1.078 67.243 68.868 -0.912 0.000 0.895 173 T HN 0.170 nan 8.240 nan 0.000 0.480 174 G N 1.440 110.105 108.800 -0.226 0.000 2.157 174 G HA2 -0.034 3.915 3.960 -0.019 0.000 0.248 174 G HA3 -0.034 3.915 3.960 -0.019 0.000 0.248 174 G C 0.276 175.174 174.900 -0.003 0.000 0.979 174 G CA 0.011 45.071 45.100 -0.066 0.000 0.650 174 G HN 1.210 nan 8.290 nan 0.000 0.529 175 A N -0.376 122.426 122.820 -0.030 0.000 2.425 175 A HA 0.650 4.959 4.320 -0.019 0.000 0.249 175 A C 0.339 177.935 177.584 0.020 0.000 1.084 175 A CA 0.516 52.574 52.037 0.034 0.000 0.781 175 A CB 1.012 20.047 19.000 0.060 0.000 1.019 175 A HN 1.194 nan 8.150 nan 0.000 0.490 176 V N 4.165 124.103 119.914 0.041 0.000 2.444 176 V HA 0.226 4.335 4.120 -0.019 0.000 0.294 176 V C -0.458 175.653 176.094 0.028 0.000 1.022 176 V CA -0.734 61.590 62.300 0.040 0.000 0.850 176 V CB 1.297 33.151 31.823 0.053 0.000 0.992 176 V HN 0.757 nan 8.190 nan 0.000 0.426 177 L N 5.170 126.402 121.223 0.015 0.000 2.410 177 L HA 0.326 4.655 4.340 -0.019 0.000 0.273 177 L C 1.128 177.994 176.870 -0.007 0.000 1.152 177 L CA 0.726 55.564 54.840 -0.004 0.000 0.855 177 L CB 1.087 43.134 42.059 -0.019 0.000 1.129 177 L HN 0.946 nan 8.230 nan 0.000 0.463 178 T N 0.085 114.627 114.554 -0.020 0.000 2.816 178 T HA 0.184 4.523 4.350 -0.019 0.000 0.282 178 T C 1.208 175.842 174.700 -0.111 0.000 0.993 178 T CA -0.503 61.575 62.100 -0.036 0.000 0.994 178 T CB 0.777 69.622 68.868 -0.038 0.000 1.025 178 T HN 0.640 nan 8.240 nan 0.000 0.529 179 K N 0.839 121.104 120.400 -0.225 0.000 2.074 179 K HA -0.189 4.120 4.320 -0.019 0.000 0.209 179 K C 2.147 178.575 176.600 -0.286 0.000 1.048 179 K CA 1.544 57.534 56.287 -0.495 0.000 0.926 179 K CB -0.163 31.847 32.500 -0.816 0.000 0.713 179 K HN 0.685 nan 8.250 nan 0.000 0.444 180 K N 0.314 120.604 120.400 -0.183 0.000 2.155 180 K HA -0.137 4.172 4.320 -0.019 0.000 0.203 180 K C 1.362 177.911 176.600 -0.083 0.000 1.052 180 K CA 1.426 57.642 56.287 -0.118 0.000 0.948 180 K CB -0.382 32.068 32.500 -0.083 0.000 0.728 180 K HN 0.150 nan 8.250 nan 0.000 0.448 181 D N 1.754 122.108 120.400 -0.076 0.000 2.104 181 D HA -0.094 4.534 4.640 -0.019 0.000 0.194 181 D C 2.229 178.497 176.300 -0.053 0.000 0.994 181 D CA 1.082 55.050 54.000 -0.053 0.000 0.830 181 D CB -0.259 40.514 40.800 -0.044 0.000 0.959 181 D HN 0.168 nan 8.370 nan 0.000 0.452 182 L N 0.736 121.916 121.223 -0.071 0.000 2.131 182 L HA -0.135 4.194 4.340 -0.019 0.000 0.210 182 L C 2.303 179.145 176.870 -0.045 0.000 1.092 182 L CA 1.006 55.811 54.840 -0.058 0.000 0.759 182 L CB -0.317 41.697 42.059 -0.075 0.000 0.903 182 L HN 0.025 nan 8.230 nan 0.000 0.435 183 E N 0.067 120.226 120.200 -0.069 0.000 2.072 183 E HA -0.215 4.124 4.350 -0.019 0.000 0.191 183 E C 2.065 178.661 176.600 -0.007 0.000 0.985 183 E CA 1.145 57.517 56.400 -0.047 0.000 0.801 183 E CB 0.010 29.667 29.700 -0.071 0.000 0.750 183 E HN 0.539 nan 8.360 nan 0.000 0.452 184 E N 0.574 120.771 120.200 -0.005 0.000 2.072 184 E HA -0.136 4.202 4.350 -0.019 0.000 0.191 184 E C 2.132 178.774 176.600 0.071 0.000 0.985 184 E CA 0.687 57.103 56.400 0.027 0.000 0.801 184 E CB -0.029 29.676 29.700 0.008 0.000 0.750 184 E HN 0.252 nan 8.360 nan 0.000 0.452 185 I N 1.261 121.856 120.570 0.040 0.000 2.226 185 I HA -0.267 3.892 4.170 -0.019 0.000 0.245 185 I C 2.538 178.740 176.117 0.141 0.000 1.100 185 I CA 0.902 62.244 61.300 0.070 0.000 1.374 185 I CB -0.281 37.725 38.000 0.010 0.000 1.057 185 I HN 0.086 nan 8.210 nan 0.000 0.413 186 A N 0.451 123.320 122.820 0.081 0.000 1.902 186 A HA -0.240 4.068 4.320 -0.019 0.000 0.217 186 A C 1.966 179.605 177.584 0.091 0.000 1.181 186 A CA 2.051 54.132 52.037 0.073 0.000 0.623 186 A CB -0.549 18.472 19.000 0.034 0.000 0.818 186 A HN 0.339 nan 8.150 nan 0.000 0.443 187 D N -1.184 119.273 120.400 0.095 0.000 2.117 187 D HA -0.117 4.511 4.640 -0.019 0.000 0.198 187 D C 1.627 178.003 176.300 0.128 0.000 0.982 187 D CA 1.214 55.264 54.000 0.083 0.000 0.828 187 D CB -0.434 40.409 40.800 0.071 0.000 0.967 187 D HN 0.503 nan 8.370 nan 0.000 0.464 188 F N 1.327 121.315 119.950 0.062 0.000 2.134 188 F HA -0.197 4.318 4.527 -0.020 0.000 0.299 188 F C 2.129 178.050 175.800 0.203 0.000 1.097 188 F CA 0.971 59.063 58.000 0.152 0.000 1.264 188 F CB -0.112 38.969 39.000 0.136 0.000 1.001 188 F HN -0.229 nan 8.300 nan 0.000 0.479 189 V N -0.291 119.776 119.914 0.255 0.000 2.343 189 V HA -0.281 3.828 4.120 -0.019 0.000 0.247 189 V C 2.332 178.430 176.094 0.006 0.000 1.051 189 V CA 1.693 64.068 62.300 0.125 0.000 1.036 189 V CB -0.593 31.311 31.823 0.135 0.000 0.654 189 V HN 0.291 nan 8.190 nan 0.000 0.451 190 V N -0.200 119.714 119.914 -0.000 0.000 2.358 190 V HA -0.252 3.857 4.120 -0.019 0.000 0.246 190 V C 2.415 178.445 176.094 -0.106 0.000 1.047 190 V CA 2.132 64.409 62.300 -0.037 0.000 1.035 190 V CB -0.567 31.244 31.823 -0.020 0.000 0.658 190 V HN 0.654 nan 8.190 nan 0.000 0.452 191 E N -0.185 119.909 120.200 -0.178 0.000 2.085 191 E HA -0.241 4.097 4.350 -0.019 0.000 0.194 191 E C 1.721 178.021 176.600 -0.500 0.000 0.994 191 E CA 1.449 57.633 56.400 -0.361 0.000 0.801 191 E CB -0.057 29.343 29.700 -0.498 0.000 0.743 191 E HN 0.736 nan 8.360 nan 0.000 0.453 192 H N -0.338 118.558 119.070 -0.289 0.000 2.520 192 H HA 0.080 4.625 4.556 -0.019 0.000 0.284 192 H C -0.259 174.977 175.328 -0.153 0.000 1.037 192 H CA 0.447 56.342 56.048 -0.255 0.000 1.168 192 H CB 0.062 29.575 29.762 -0.415 0.000 1.497 192 H HN 0.254 nan 8.280 nan 0.000 0.547 193 D N 1.405 121.773 120.400 -0.053 0.000 2.740 193 D HA -0.165 4.464 4.640 -0.019 0.000 0.231 193 D C -0.514 175.778 176.300 -0.014 0.000 1.194 193 D CA 0.188 54.167 54.000 -0.034 0.000 0.673 193 D CB -0.938 39.840 40.800 -0.037 0.000 0.995 193 D HN 0.371 nan 8.370 nan 0.000 0.411 194 L N 0.299 121.518 121.223 -0.007 0.000 2.365 194 L HA 0.566 4.895 4.340 -0.019 0.000 0.267 194 L C 0.764 177.610 176.870 -0.041 0.000 1.033 194 L CA -1.275 53.568 54.840 0.005 0.000 0.802 194 L CB 0.957 43.045 42.059 0.049 0.000 1.267 194 L HN 0.017 nan 8.230 nan 0.000 0.457 195 I N 1.673 122.187 120.570 -0.093 0.000 2.359 195 I HA 0.330 4.488 4.170 -0.019 0.000 0.294 195 I C -0.284 175.798 176.117 -0.057 0.000 0.987 195 I CA -0.365 60.816 61.300 -0.197 0.000 1.225 195 I CB 1.901 39.518 38.000 -0.637 0.000 1.366 195 I HN 0.188 nan 8.210 nan 0.000 0.466 196 V N 8.103 127.988 119.914 -0.050 0.000 2.448 196 V HA 0.519 4.627 4.120 -0.019 0.000 0.295 196 V C -0.267 175.812 176.094 -0.024 0.000 1.025 196 V CA -0.516 61.780 62.300 -0.007 0.000 0.859 196 V CB 1.833 33.662 31.823 0.010 0.000 0.988 196 V HN 0.485 nan 8.190 nan 0.000 0.431 197 I N 5.998 126.567 120.570 -0.002 0.000 2.312 197 I HA 0.367 4.525 4.170 -0.019 0.000 0.290 197 I C 0.181 176.291 176.117 -0.012 0.000 1.008 197 I CA -0.055 61.247 61.300 0.003 0.000 1.226 197 I CB 1.711 39.750 38.000 0.064 0.000 1.371 197 I HN 0.601 nan 8.210 nan 0.000 0.468 198 S N 4.945 120.640 115.700 -0.008 0.000 2.448 198 S HA 0.184 4.642 4.470 -0.019 0.000 0.320 198 S C -0.527 174.094 174.600 0.034 0.000 1.071 198 S CA -0.638 57.565 58.200 0.004 0.000 1.113 198 S CB 0.460 63.658 63.200 -0.004 0.000 0.972 198 S HN 0.528 nan 8.310 nan 0.000 0.465 199 D N 3.953 124.400 120.400 0.079 0.000 2.411 199 D HA 0.210 4.839 4.640 -0.019 0.000 0.225 199 D C 0.221 176.560 176.300 0.065 0.000 1.156 199 D CA -0.198 53.877 54.000 0.124 0.000 0.874 199 D CB 0.757 41.725 40.800 0.281 0.000 1.034 199 D HN 0.671 nan 8.370 nan 0.000 0.502 200 E N 2.327 122.518 120.200 -0.015 0.000 2.569 200 E HA 0.032 4.371 4.350 -0.019 0.000 0.205 200 E C 1.869 178.325 176.600 -0.241 0.000 1.006 200 E CA -0.045 56.331 56.400 -0.041 0.000 0.985 200 E CB 0.712 30.444 29.700 0.053 0.000 1.060 200 E HN 0.414 nan 8.360 nan 0.000 0.460 201 V N -1.686 118.068 119.914 -0.266 0.000 2.568 201 V HA -0.268 3.840 4.120 -0.019 0.000 0.253 201 V C 1.365 177.180 176.094 -0.465 0.000 1.072 201 V CA 1.420 63.467 62.300 -0.422 0.000 1.084 201 V CB -0.888 30.636 31.823 -0.499 0.000 0.676 201 V HN 0.308 nan 8.190 nan 0.000 0.469 202 Y N 1.954 122.144 120.300 -0.183 0.000 2.470 202 Y HA 0.202 4.740 4.550 -0.019 0.000 0.284 202 Y C 2.319 178.056 175.900 -0.273 0.000 1.188 202 Y CA 0.299 58.333 58.100 -0.109 0.000 1.269 202 Y CB -0.421 37.969 38.460 -0.117 0.000 1.094 202 Y HN 0.513 nan 8.280 nan 0.000 0.518 203 E N -0.364 119.562 120.200 -0.457 0.000 2.136 203 E HA -0.310 4.029 4.350 -0.019 0.000 0.202 203 E C 1.025 177.194 176.600 -0.719 0.000 1.019 203 E CA 2.090 57.954 56.400 -0.893 0.000 0.819 203 E CB -0.509 28.332 29.700 -1.432 0.000 0.739 203 E HN 0.514 nan 8.360 nan 0.000 0.458 204 H N -0.632 118.093 119.070 -0.575 0.000 2.547 204 H HA 0.070 4.613 4.556 -0.022 0.000 0.272 204 H C -0.063 174.861 175.328 -0.673 0.000 0.989 204 H CA 0.485 56.153 56.048 -0.633 0.000 1.214 204 H CB 0.018 29.373 29.762 -0.678 0.000 1.389 204 H HN 0.187 nan 8.280 nan 0.000 0.577 205 F N 2.238 122.203 119.950 0.024 0.000 2.359 205 F HA 0.301 4.818 4.527 -0.015 0.000 0.355 205 F C 0.591 176.110 175.800 -0.468 0.000 1.132 205 F CA -0.833 57.128 58.000 -0.064 0.000 1.246 205 F CB -0.216 38.892 39.000 0.181 0.000 1.569 205 F HN -0.073 nan 8.300 nan 0.000 0.561 206 I N -1.086 119.143 120.570 -0.569 0.000 2.785 206 I HA 0.767 4.925 4.170 -0.019 0.000 0.302 206 I C -1.416 174.211 176.117 -0.816 0.000 1.069 206 I CA -1.226 59.713 61.300 -0.601 0.000 1.045 206 I CB 2.370 40.240 38.000 -0.215 0.000 1.236 206 I HN 0.096 nan 8.210 nan 0.000 0.429 207 Y N 0.805 121.172 120.300 0.113 0.000 2.698 207 Y HA 0.521 5.061 4.550 -0.017 0.000 0.332 207 Y C 0.410 176.337 175.900 0.045 0.000 1.119 207 Y CA -0.626 57.527 58.100 0.089 0.000 1.109 207 Y CB 0.362 38.877 38.460 0.090 0.000 1.308 207 Y HN 0.731 nan 8.280 nan 0.000 0.499 208 D N 0.202 120.721 120.400 0.198 0.000 3.740 208 D HA -0.259 4.370 4.640 -0.019 0.000 0.147 208 D C 0.220 176.558 176.300 0.064 0.000 0.885 208 D CA 1.947 56.001 54.000 0.090 0.000 1.051 208 D CB -1.095 39.734 40.800 0.049 0.000 0.480 208 D HN 0.855 nan 8.370 nan 0.000 0.469 209 D N 0.631 121.059 120.400 0.046 0.000 2.463 209 D HA 0.453 5.082 4.640 -0.019 0.000 0.224 209 D C 0.121 176.446 176.300 0.040 0.000 1.174 209 D CA 0.178 54.201 54.000 0.038 0.000 0.829 209 D CB -0.405 40.412 40.800 0.028 0.000 0.993 209 D HN 0.548 nan 8.370 nan 0.000 0.497 210 A N 1.249 124.096 122.820 0.043 0.000 2.371 210 A HA 0.619 4.928 4.320 -0.019 0.000 0.257 210 A C 0.458 178.061 177.584 0.032 0.000 1.089 210 A CA -0.603 51.459 52.037 0.042 0.000 0.794 210 A CB 0.456 19.480 19.000 0.040 0.000 1.029 210 A HN 0.408 nan 8.150 nan 0.000 0.488 211 R N 1.182 121.714 120.500 0.053 0.000 2.626 211 R HA 0.459 4.788 4.340 -0.019 0.000 0.274 211 R C -1.368 174.967 176.300 0.058 0.000 1.031 211 R CA -0.798 55.324 56.100 0.036 0.000 0.898 211 R CB 0.970 31.298 30.300 0.047 0.000 1.222 211 R HN 0.785 nan 8.270 nan 0.000 0.455 212 H N 2.093 121.095 119.070 -0.114 0.000 2.705 212 H HA 0.295 4.838 4.556 -0.021 0.000 0.291 212 H C -1.372 173.846 175.328 -0.184 0.000 1.085 212 H CA -0.026 55.950 56.048 -0.120 0.000 1.357 212 H CB 0.273 29.918 29.762 -0.196 0.000 1.419 212 H HN 0.496 nan 8.280 nan 0.000 0.462 213 Y N 2.398 122.405 120.300 -0.487 0.000 2.457 213 Y HA 0.374 4.915 4.550 -0.016 0.000 0.333 213 Y C 0.117 175.725 175.900 -0.487 0.000 1.119 213 Y CA -0.542 57.351 58.100 -0.346 0.000 1.143 213 Y CB 1.933 40.277 38.460 -0.192 0.000 1.230 213 Y HN 0.540 nan 8.280 nan 0.000 0.469 214 S N 3.494 119.134 115.700 -0.101 0.000 2.456 214 S HA 0.274 4.733 4.470 -0.019 0.000 0.316 214 S C 1.019 175.629 174.600 0.017 0.000 1.089 214 S CA -0.702 57.456 58.200 -0.069 0.000 1.101 214 S CB 0.983 64.183 63.200 0.001 0.000 0.995 214 S HN 0.805 nan 8.310 nan 0.000 0.468 215 I N 3.118 123.687 120.570 -0.000 0.000 2.335 215 I HA -0.251 3.907 4.170 -0.019 0.000 0.251 215 I C 2.184 178.325 176.117 0.039 0.000 1.129 215 I CA 1.334 62.643 61.300 0.015 0.000 1.402 215 I CB -0.123 37.878 38.000 0.001 0.000 1.069 215 I HN 0.802 nan 8.210 nan 0.000 0.424 216 A N -0.103 122.747 122.820 0.050 0.000 2.121 216 A HA -0.177 4.131 4.320 -0.019 0.000 0.218 216 A C 2.353 180.031 177.584 0.157 0.000 1.154 216 A CA 1.584 53.680 52.037 0.098 0.000 0.679 216 A CB -0.695 18.368 19.000 0.106 0.000 0.795 216 A HN 0.620 nan 8.150 nan 0.000 0.458 217 S N -1.053 114.715 115.700 0.113 0.000 2.496 217 S HA 0.173 4.632 4.470 -0.019 0.000 0.224 217 S C 0.524 175.174 174.600 0.084 0.000 0.996 217 S CA -0.154 58.105 58.200 0.098 0.000 0.927 217 S CB -0.482 62.767 63.200 0.081 0.000 0.774 217 S HN 0.156 nan 8.310 nan 0.000 0.524 218 L N 3.162 124.430 121.223 0.075 0.000 2.467 218 L HA 0.304 4.632 4.340 -0.019 0.000 0.270 218 L C -0.003 176.898 176.870 0.051 0.000 1.205 218 L CA -0.003 54.868 54.840 0.050 0.000 0.828 218 L CB -0.107 41.969 42.059 0.028 0.000 1.101 218 L HN 0.144 nan 8.230 nan 0.000 0.479 219 D N 2.138 122.559 120.400 0.034 0.000 2.520 219 D HA 0.221 4.849 4.640 -0.019 0.000 0.243 219 D C 1.205 177.529 176.300 0.039 0.000 1.160 219 D CA 1.354 55.373 54.000 0.032 0.000 0.877 219 D CB 0.357 41.167 40.800 0.018 0.000 1.150 219 D HN 0.791 nan 8.370 nan 0.000 0.494 220 G N 2.804 111.635 108.800 0.052 0.000 2.166 220 G HA2 -0.324 3.625 3.960 -0.019 0.000 0.260 220 G HA3 -0.324 3.625 3.960 -0.019 0.000 0.260 220 G C 1.047 175.988 174.900 0.069 0.000 0.986 220 G CA 0.357 45.492 45.100 0.058 0.000 0.683 220 G HN 0.413 nan 8.290 nan 0.000 0.527 221 M N -1.216 118.434 119.600 0.084 0.000 2.486 221 M HA 0.331 4.800 4.480 -0.019 0.000 0.264 221 M C 1.960 178.307 176.300 0.078 0.000 1.125 221 M CA 0.186 55.527 55.300 0.068 0.000 1.144 221 M CB -1.044 31.589 32.600 0.054 0.000 1.353 221 M HN 0.280 nan 8.290 nan 0.000 0.466 222 F N 2.374 122.329 119.950 0.009 0.000 2.161 222 F HA -0.221 4.298 4.527 -0.015 0.000 0.300 222 F C 1.634 177.441 175.800 0.012 0.000 1.089 222 F CA 1.718 59.721 58.000 0.006 0.000 1.282 222 F CB 0.094 39.099 39.000 0.008 0.000 1.010 222 F HN 0.147 nan 8.300 nan 0.000 0.485 223 E N 0.257 120.531 120.200 0.124 0.000 2.409 223 E HA -0.150 4.189 4.350 -0.019 0.000 0.198 223 E C 1.277 177.887 176.600 0.015 0.000 1.024 223 E CA 0.907 57.364 56.400 0.094 0.000 0.861 223 E CB -0.242 29.541 29.700 0.139 0.000 0.788 223 E HN 0.571 nan 8.360 nan 0.000 0.521 224 R N -1.297 119.166 120.500 -0.061 0.000 2.592 224 R HA 0.275 4.604 4.340 -0.019 0.000 0.439 224 R C -0.442 175.769 176.300 -0.148 0.000 0.995 224 R CA -0.173 55.878 56.100 -0.081 0.000 1.141 224 R CB 0.199 30.477 30.300 -0.037 0.000 1.495 224 R HN -0.150 nan 8.270 nan 0.000 0.579 225 T N 1.751 116.171 114.554 -0.224 0.000 2.863 225 T HA 0.535 4.873 4.350 -0.019 0.000 0.285 225 T C -0.365 174.161 174.700 -0.291 0.000 1.009 225 T CA -0.456 61.518 62.100 -0.209 0.000 0.989 225 T CB 2.283 71.062 68.868 -0.148 0.000 1.004 225 T HN 0.105 nan 8.240 nan 0.000 0.455 226 I N 2.716 123.169 120.570 -0.196 0.000 2.390 226 I HA 0.244 4.402 4.170 -0.019 0.000 0.283 226 I C 0.150 176.191 176.117 -0.127 0.000 1.016 226 I CA -0.582 60.605 61.300 -0.189 0.000 1.151 226 I CB 1.349 39.268 38.000 -0.135 0.000 1.293 226 I HN 0.526 nan 8.210 nan 0.000 0.458 227 T N 5.899 120.382 114.554 -0.118 0.000 2.749 227 T HA 0.343 4.682 4.350 -0.019 0.000 0.295 227 T C 0.080 174.711 174.700 -0.115 0.000 0.936 227 T CA -0.294 61.764 62.100 -0.069 0.000 1.060 227 T CB 1.128 69.994 68.868 -0.003 0.000 0.904 227 T HN 0.156 nan 8.240 nan 0.000 0.500 228 V N 5.224 125.048 119.914 -0.149 0.000 2.435 228 V HA 0.639 4.748 4.120 -0.019 0.000 0.290 228 V C 0.211 176.079 176.094 -0.378 0.000 1.030 228 V CA -0.759 61.377 62.300 -0.273 0.000 0.881 228 V CB 1.681 33.363 31.823 -0.235 0.000 0.983 228 V HN 0.811 nan 8.190 nan 0.000 0.445 229 N N 1.583 119.849 118.700 -0.723 0.000 3.364 229 N HA 0.797 5.526 4.740 -0.019 0.000 0.294 229 N C -0.511 174.273 175.510 -1.210 0.000 1.562 229 N CA 0.409 52.913 53.050 -0.909 0.000 0.862 229 N CB 2.353 40.266 38.487 -0.958 0.000 1.691 229 N HN 0.935 nan 8.380 nan 0.000 0.572 230 G N -0.834 107.345 108.800 -1.034 0.000 2.340 230 G HA2 0.334 4.282 3.960 -0.019 0.000 0.299 230 G HA3 0.334 4.282 3.960 -0.019 0.000 0.299 230 G C -1.134 173.378 174.900 -0.647 0.000 1.291 230 G CA -0.476 44.181 45.100 -0.739 0.000 0.841 230 G HN 0.306 nan 8.290 nan 0.000 0.500 231 F N 0.496 120.414 119.950 -0.054 0.000 2.721 231 F HA 0.226 4.740 4.527 -0.022 0.000 0.301 231 F C 2.594 178.353 175.800 -0.068 0.000 1.096 231 F CA 0.681 58.615 58.000 -0.111 0.000 1.308 231 F CB 0.878 39.874 39.000 -0.006 0.000 1.086 231 F HN 0.326 nan 8.300 nan 0.000 0.587 232 S N 0.559 116.312 115.700 0.089 0.000 2.359 232 S HA -0.175 4.284 4.470 -0.019 0.000 0.223 232 S C 2.116 176.794 174.600 0.129 0.000 1.039 232 S CA 1.432 59.697 58.200 0.109 0.000 1.042 232 S CB -0.096 63.149 63.200 0.074 0.000 0.915 232 S HN 0.237 nan 8.310 nan 0.000 0.439 233 K N 0.558 120.996 120.400 0.064 0.000 2.128 233 K HA 0.164 4.472 4.320 -0.019 0.000 0.202 233 K C 2.341 179.239 176.600 0.497 0.000 1.050 233 K CA 0.904 57.328 56.287 0.228 0.000 0.966 233 K CB -1.299 31.179 32.500 -0.038 0.000 0.759 233 K HN 0.273 nan 8.250 nan 0.000 0.454 234 T N 1.312 116.023 114.554 0.262 0.000 2.665 234 T HA -0.090 4.249 4.350 -0.019 0.000 0.268 234 T C 1.369 176.220 174.700 0.253 0.000 1.035 234 T CA 1.400 63.576 62.100 0.127 0.000 1.151 234 T CB -0.212 68.441 68.868 -0.358 0.000 0.862 234 T HN 0.204 nan 8.240 nan 0.000 0.438 235 F N 0.313 120.365 119.950 0.169 0.000 2.668 235 F HA 0.533 5.046 4.527 -0.023 0.000 0.301 235 F C 1.113 176.923 175.800 0.017 0.000 1.106 235 F CA -0.456 57.559 58.000 0.026 0.000 1.289 235 F CB 0.233 39.172 39.000 -0.103 0.000 1.006 235 F HN 0.079 nan 8.300 nan 0.000 0.535 236 A N 1.249 124.245 122.820 0.294 0.000 2.610 236 A HA -0.268 4.041 4.320 -0.019 0.000 0.299 236 A C 0.320 178.002 177.584 0.163 0.000 1.487 236 A CA 0.910 53.094 52.037 0.245 0.000 0.743 236 A CB -2.070 17.088 19.000 0.264 0.000 1.070 236 A HN 0.596 nan 8.150 nan 0.000 0.439 237 M N 0.356 120.027 119.600 0.118 0.000 2.876 237 M HA 0.070 4.539 4.480 -0.019 0.000 0.367 237 M C 1.701 178.168 176.300 0.279 0.000 1.242 237 M CA 0.574 55.883 55.300 0.014 0.000 0.889 237 M CB 0.193 32.566 32.600 -0.378 0.000 1.353 237 M HN 0.777 nan 8.290 nan 0.000 0.511 238 T N -2.688 112.033 114.554 0.280 0.000 2.720 238 T HA -0.110 4.229 4.350 -0.019 0.000 0.268 238 T C 1.829 176.697 174.700 0.280 0.000 1.037 238 T CA 1.776 64.026 62.100 0.250 0.000 1.144 238 T CB -0.567 68.431 68.868 0.216 0.000 0.864 238 T HN 0.579 nan 8.240 nan 0.000 0.444 239 G N -0.696 108.306 108.800 0.336 0.000 2.848 239 G HA2 0.071 4.019 3.960 -0.019 0.000 0.208 239 G HA3 0.071 4.019 3.960 -0.019 0.000 0.208 239 G C 0.813 175.856 174.900 0.240 0.000 1.152 239 G CA -0.136 45.110 45.100 0.243 0.000 0.789 239 G HN 0.602 nan 8.290 nan 0.000 0.531 240 W N -0.045 121.306 121.300 0.085 0.000 2.863 240 W HA 0.315 4.965 4.660 -0.016 0.000 0.258 240 W C 0.597 177.148 176.519 0.053 0.000 1.298 240 W CA -0.592 56.793 57.345 0.065 0.000 1.451 240 W CB 0.331 29.837 29.460 0.076 0.000 1.107 240 W HN -0.036 nan 8.180 nan 0.000 0.641 241 R N 0.017 120.689 120.500 0.287 0.000 3.146 241 R HA -0.201 4.127 4.340 -0.019 0.000 0.250 241 R C -1.124 175.287 176.300 0.185 0.000 0.912 241 R CA 0.402 56.613 56.100 0.185 0.000 0.633 241 R CB -2.597 27.774 30.300 0.118 0.000 1.180 241 R HN 0.226 nan 8.270 nan 0.000 0.464 242 L N -0.467 120.898 121.223 0.238 0.000 2.446 242 L HA 0.738 5.067 4.340 -0.019 0.000 0.268 242 L C 0.410 177.486 176.870 0.342 0.000 0.975 242 L CA 0.132 55.145 54.840 0.289 0.000 0.848 242 L CB 1.961 44.211 42.059 0.318 0.000 1.225 242 L HN 0.430 nan 8.230 nan 0.000 0.410 243 G N 2.591 111.520 108.800 0.215 0.000 3.105 243 G HA2 0.811 4.759 3.960 -0.019 0.000 0.277 243 G HA3 0.811 4.759 3.960 -0.019 0.000 0.277 243 G C -1.490 173.502 174.900 0.153 0.000 1.375 243 G CA -0.413 44.709 45.100 0.037 0.000 0.962 243 G HN 0.633 nan 8.290 nan 0.000 0.541 244 F N -2.105 117.787 119.950 -0.096 0.000 2.807 244 F HA 0.736 5.253 4.527 -0.017 0.000 0.316 244 F C -0.966 174.762 175.800 -0.120 0.000 1.162 244 F CA -1.374 56.578 58.000 -0.080 0.000 0.910 244 F CB 1.276 40.254 39.000 -0.038 0.000 1.314 244 F HN 0.840 nan 8.300 nan 0.000 0.454 245 V N -1.085 118.923 119.914 0.155 0.000 3.078 245 V HA 1.023 5.132 4.120 -0.019 0.000 0.311 245 V C -1.090 175.083 176.094 0.131 0.000 1.138 245 V CA -0.800 61.520 62.300 0.033 0.000 1.007 245 V CB 1.170 32.938 31.823 -0.093 0.000 1.045 245 V HN 1.830 nan 8.190 nan 0.000 0.432 246 A N 1.649 124.514 122.820 0.075 0.000 2.353 246 A HA 1.078 5.387 4.320 -0.019 0.000 0.299 246 A C -0.182 177.356 177.584 -0.078 0.000 1.089 246 A CA 0.047 52.144 52.037 0.100 0.000 0.736 246 A CB 1.193 20.320 19.000 0.211 0.000 1.195 246 A HN 2.611 nan 8.150 nan 0.000 0.447 247 A N 3.066 125.799 122.820 -0.145 0.000 2.581 247 A HA 0.923 5.232 4.320 -0.019 0.000 0.290 247 A C -3.288 174.080 177.584 -0.359 0.000 1.119 247 A CA -1.433 50.343 52.037 -0.436 0.000 0.670 247 A CB 0.656 19.440 19.000 -0.361 0.000 1.280 247 A HN 0.486 nan 8.150 nan 0.000 0.425 248 P HA 0.081 nan 4.420 nan 0.000 0.267 248 P C 1.123 178.322 177.300 -0.169 0.000 1.200 248 P CA 0.804 63.802 63.100 -0.169 0.000 0.772 248 P CB 0.753 32.337 31.700 -0.193 0.000 0.855 249 S N 3.117 118.845 115.700 0.047 0.000 2.402 249 S HA -0.189 4.270 4.470 -0.019 0.000 0.233 249 S C 1.718 176.356 174.600 0.064 0.000 1.030 249 S CA 0.930 59.165 58.200 0.058 0.000 1.003 249 S CB -1.301 61.969 63.200 0.117 0.000 0.813 249 S HN 0.696 nan 8.310 nan 0.000 0.477 250 W N 1.578 122.905 121.300 0.044 0.000 2.402 250 W HA 0.073 4.722 4.660 -0.019 0.000 0.286 250 W C 1.655 178.206 176.519 0.054 0.000 1.221 250 W CA 0.307 57.679 57.345 0.044 0.000 1.257 250 W CB -0.852 28.629 29.460 0.036 0.000 1.120 250 W HN 0.300 nan 8.180 nan 0.000 0.551 251 I N 0.859 120.946 120.570 -0.805 0.000 2.286 251 I HA -0.265 3.894 4.170 -0.019 0.000 0.245 251 I C 2.682 178.643 176.117 -0.261 0.000 1.104 251 I CA 0.861 61.727 61.300 -0.724 0.000 1.397 251 I CB -0.477 36.955 38.000 -0.947 0.000 1.072 251 I HN -0.207 nan 8.210 nan 0.000 0.417 252 I N 0.989 121.439 120.570 -0.200 0.000 2.226 252 I HA -0.262 3.897 4.170 -0.019 0.000 0.245 252 I C 2.433 178.542 176.117 -0.014 0.000 1.100 252 I CA 1.704 62.954 61.300 -0.082 0.000 1.374 252 I CB -1.260 36.713 38.000 -0.045 0.000 1.057 252 I HN 0.335 nan 8.210 nan 0.000 0.413 253 E N 0.557 120.771 120.200 0.023 0.000 2.085 253 E HA -0.236 4.102 4.350 -0.019 0.000 0.194 253 E C 2.328 178.979 176.600 0.085 0.000 0.994 253 E CA 1.260 57.700 56.400 0.066 0.000 0.801 253 E CB -0.151 29.613 29.700 0.107 0.000 0.743 253 E HN 0.458 nan 8.360 nan 0.000 0.453 254 R N -0.083 120.477 120.500 0.100 0.000 2.148 254 R HA 0.007 4.336 4.340 -0.019 0.000 0.223 254 R C 2.260 178.649 176.300 0.148 0.000 1.088 254 R CA 1.013 57.198 56.100 0.142 0.000 0.985 254 R CB -0.034 30.377 30.300 0.186 0.000 0.880 254 R HN 0.191 nan 8.270 nan 0.000 0.451 255 M N -0.033 119.612 119.600 0.075 0.000 2.288 255 M HA -0.087 4.382 4.480 -0.019 0.000 0.266 255 M C 2.279 178.616 176.300 0.062 0.000 1.072 255 M CA 1.115 56.443 55.300 0.047 0.000 1.132 255 M CB 0.018 32.589 32.600 -0.048 0.000 1.386 255 M HN 0.128 nan 8.290 nan 0.000 0.432 256 V N -1.114 118.827 119.914 0.045 0.000 2.548 256 V HA -0.172 3.936 4.120 -0.019 0.000 0.249 256 V C 2.056 178.166 176.094 0.026 0.000 1.055 256 V CA 1.811 64.125 62.300 0.023 0.000 1.065 256 V CB -0.819 31.010 31.823 0.010 0.000 0.681 256 V HN 0.455 nan 8.190 nan 0.000 0.462 257 K N -0.778 119.668 120.400 0.077 0.000 2.057 257 K HA -0.149 4.160 4.320 -0.019 0.000 0.206 257 K C 2.028 178.712 176.600 0.139 0.000 1.050 257 K CA 1.754 58.092 56.287 0.086 0.000 0.935 257 K CB -0.397 32.193 32.500 0.150 0.000 0.715 257 K HN 0.469 nan 8.250 nan 0.000 0.439 258 F N 2.265 122.241 119.950 0.044 0.000 2.134 258 F HA -0.156 4.360 4.527 -0.018 0.000 0.299 258 F C 2.360 178.158 175.800 -0.003 0.000 1.097 258 F CA 1.670 59.715 58.000 0.076 0.000 1.264 258 F CB -0.641 38.389 39.000 0.049 0.000 1.001 258 F HN 0.139 nan 8.300 nan 0.000 0.479 259 Q N 0.164 120.104 119.800 0.234 0.000 2.181 259 Q HA -0.205 4.123 4.340 -0.019 0.000 0.205 259 Q C 2.142 178.106 176.000 -0.060 0.000 0.980 259 Q CA 1.942 57.789 55.803 0.074 0.000 0.862 259 Q CB -0.398 28.338 28.738 -0.003 0.000 0.905 259 Q HN 0.506 nan 8.270 nan 0.000 0.429 260 M N -1.166 118.278 119.600 -0.259 0.000 2.267 260 M HA -0.176 4.292 4.480 -0.019 0.000 0.263 260 M C 0.274 176.126 176.300 -0.747 0.000 1.063 260 M CA 1.241 56.185 55.300 -0.593 0.000 1.090 260 M CB 0.066 32.108 32.600 -0.930 0.000 1.392 260 M HN 0.200 nan 8.290 nan 0.000 0.422 261 Y N -1.373 118.966 120.300 0.065 0.000 2.720 261 Y HA 0.299 4.838 4.550 -0.018 0.000 0.268 261 Y C 0.781 176.738 175.900 0.094 0.000 1.142 261 Y CA -0.653 57.470 58.100 0.040 0.000 1.193 261 Y CB -0.442 38.003 38.460 -0.025 0.000 1.176 261 Y HN 0.171 nan 8.280 nan 0.000 0.542 262 N N 0.297 119.096 118.700 0.165 0.000 2.504 262 N HA 0.333 5.061 4.740 -0.019 0.000 0.115 262 N C 1.316 176.884 175.510 0.097 0.000 1.699 262 N CA 0.956 54.117 53.050 0.185 0.000 1.209 262 N CB -0.206 38.445 38.487 0.274 0.000 0.989 262 N HN -0.105 nan 8.380 nan 0.000 0.366 263 A N -0.560 122.300 122.820 0.068 0.000 2.275 263 A HA 0.308 4.616 4.320 -0.019 0.000 0.212 263 A C 0.776 178.381 177.584 0.035 0.000 1.201 263 A CA 1.471 53.537 52.037 0.049 0.000 0.843 263 A CB -0.598 18.426 19.000 0.040 0.000 0.873 263 A HN 0.640 nan 8.150 nan 0.000 0.492 264 T N -1.826 112.727 114.554 -0.002 0.000 13.097 264 T HA -0.318 4.021 4.350 -0.019 0.000 0.418 264 T C 0.786 175.469 174.700 -0.027 0.000 1.446 264 T CA 1.830 63.899 62.100 -0.051 0.000 2.371 264 T CB -2.338 66.491 68.868 -0.066 0.000 2.810 264 T HN 1.952 nan 8.240 nan 0.000 0.655 265 C N 0.579 119.895 119.300 0.028 0.000 3.307 265 C HA 0.747 5.196 4.460 -0.019 0.000 0.333 265 C C -3.108 171.912 174.990 0.051 0.000 1.291 265 C CA -1.960 57.083 59.018 0.042 0.000 1.273 265 C CB 1.072 28.852 27.740 0.067 0.000 1.580 265 C HN 0.431 nan 8.230 nan 0.000 0.481 266 P HA 0.343 nan 4.420 nan 0.000 0.275 266 P C -0.552 176.737 177.300 -0.017 0.000 1.266 266 P CA -0.382 62.733 63.100 0.025 0.000 0.793 266 P CB 0.360 32.088 31.700 0.046 0.000 1.074 267 V N 1.358 121.218 119.914 -0.090 0.000 2.485 267 V HA -0.057 4.051 4.120 -0.019 0.000 0.287 267 V C 1.553 177.490 176.094 -0.261 0.000 1.022 267 V CA 0.880 63.020 62.300 -0.266 0.000 1.067 267 V CB -0.272 31.269 31.823 -0.469 0.000 0.967 267 V HN 0.673 nan 8.190 nan 0.000 0.479 268 T N 5.393 119.828 114.554 -0.199 0.000 2.652 268 T HA -0.217 4.121 4.350 -0.019 0.000 0.267 268 T C 1.444 176.157 174.700 0.021 0.000 1.039 268 T CA 2.413 64.492 62.100 -0.036 0.000 1.153 268 T CB -0.368 68.539 68.868 0.066 0.000 0.863 268 T HN 0.798 nan 8.240 nan 0.000 0.428 269 F N 0.807 120.790 119.950 0.055 0.000 2.293 269 F HA 0.231 4.746 4.527 -0.020 0.000 0.300 269 F C 2.008 177.911 175.800 0.173 0.000 1.086 269 F CA 0.179 58.222 58.000 0.072 0.000 1.375 269 F CB -1.050 37.949 39.000 -0.002 0.000 1.045 269 F HN 0.069 nan 8.300 nan 0.000 0.516 270 I N 0.563 121.078 120.570 -0.091 0.000 2.286 270 I HA -0.221 3.937 4.170 -0.019 0.000 0.245 270 I C 2.517 178.695 176.117 0.103 0.000 1.104 270 I CA 1.232 62.609 61.300 0.128 0.000 1.397 270 I CB -0.518 37.498 38.000 0.027 0.000 1.072 270 I HN 0.236 nan 8.210 nan 0.000 0.417 271 Q N -0.310 119.514 119.800 0.039 0.000 2.124 271 Q HA -0.268 4.061 4.340 -0.019 0.000 0.202 271 Q C 2.133 178.146 176.000 0.022 0.000 0.977 271 Q CA 1.897 57.708 55.803 0.013 0.000 0.850 271 Q CB -0.318 28.444 28.738 0.039 0.000 0.901 271 Q HN 0.543 nan 8.270 nan 0.000 0.429 272 Y N 0.999 121.295 120.300 -0.007 0.000 2.145 272 Y HA -0.265 4.275 4.550 -0.015 0.000 0.286 272 Y C 2.268 178.126 175.900 -0.069 0.000 1.145 272 Y CA 1.500 59.591 58.100 -0.014 0.000 1.148 272 Y CB -0.335 38.160 38.460 0.059 0.000 0.981 272 Y HN 0.086 nan 8.280 nan 0.000 0.507 273 A N 0.558 123.480 122.820 0.171 0.000 1.908 273 A HA -0.170 4.138 4.320 -0.019 0.000 0.218 273 A C 2.401 179.838 177.584 -0.244 0.000 1.181 273 A CA 2.083 54.158 52.037 0.063 0.000 0.627 273 A CB -1.550 17.628 19.000 0.297 0.000 0.818 273 A HN 0.632 nan 8.150 nan 0.000 0.445 274 A N -0.343 122.286 122.820 -0.318 0.000 1.930 274 A HA 0.212 4.521 4.320 -0.019 0.000 0.217 274 A C 2.487 179.829 177.584 -0.403 0.000 1.175 274 A CA 1.951 53.639 52.037 -0.581 0.000 0.627 274 A CB -0.934 17.435 19.000 -1.051 0.000 0.815 274 A HN 1.029 nan 8.150 nan 0.000 0.443 275 A N -0.200 122.427 122.820 -0.322 0.000 1.902 275 A HA -0.127 4.182 4.320 -0.019 0.000 0.217 275 A C 2.108 179.495 177.584 -0.328 0.000 1.181 275 A CA 1.702 53.591 52.037 -0.247 0.000 0.623 275 A CB -0.332 18.527 19.000 -0.235 0.000 0.818 275 A HN 0.346 nan 8.150 nan 0.000 0.443 276 K N -0.086 119.969 120.400 -0.574 0.000 2.057 276 K HA -0.032 4.277 4.320 -0.019 0.000 0.206 276 K C 2.274 178.540 176.600 -0.556 0.000 1.050 276 K CA 1.273 57.086 56.287 -0.791 0.000 0.935 276 K CB -0.778 30.753 32.500 -1.614 0.000 0.715 276 K HN 0.442 nan 8.250 nan 0.000 0.439 277 A N 1.565 124.120 122.820 -0.442 0.000 1.940 277 A HA -0.127 4.182 4.320 -0.019 0.000 0.219 277 A C 2.276 179.738 177.584 -0.204 0.000 1.176 277 A CA 1.213 53.063 52.037 -0.312 0.000 0.631 277 A CB -0.665 18.005 19.000 -0.551 0.000 0.814 277 A HN 0.198 nan 8.150 nan 0.000 0.446 278 L N -1.308 119.928 121.223 0.021 0.000 2.265 278 L HA -0.151 4.177 4.340 -0.019 0.000 0.215 278 L C 1.916 178.985 176.870 0.331 0.000 1.117 278 L CA 1.454 56.483 54.840 0.315 0.000 0.782 278 L CB -0.200 42.055 42.059 0.327 0.000 0.914 278 L HN 0.367 nan 8.230 nan 0.000 0.441 279 K N -1.496 118.973 120.400 0.115 0.000 2.358 279 K HA 0.071 4.379 4.320 -0.019 0.000 0.197 279 K C 0.081 176.743 176.600 0.104 0.000 1.025 279 K CA -0.150 56.209 56.287 0.121 0.000 1.104 279 K CB 0.350 32.855 32.500 0.008 0.000 0.855 279 K HN 0.003 nan 8.250 nan 0.000 0.531 280 D N 1.551 121.976 120.400 0.043 0.000 2.274 280 D HA -0.017 4.612 4.640 -0.019 0.000 0.239 280 D C 0.704 176.964 176.300 -0.067 0.000 1.104 280 D CA 0.008 54.009 54.000 0.001 0.000 0.840 280 D CB 1.610 42.446 40.800 0.059 0.000 1.100 280 D HN 0.088 nan 8.370 nan 0.000 0.477 281 E N 3.582 123.790 120.200 0.013 0.000 2.130 281 E HA -0.246 4.092 4.350 -0.019 0.000 0.196 281 E C 1.336 177.881 176.600 -0.091 0.000 0.998 281 E CA 1.464 57.908 56.400 0.072 0.000 0.806 281 E CB 0.218 29.946 29.700 0.047 0.000 0.738 281 E HN 0.380 nan 8.360 nan 0.000 0.459 282 R N -0.057 120.259 120.500 -0.307 0.000 2.193 282 R HA 0.005 4.334 4.340 -0.019 0.000 0.229 282 R C 2.430 178.479 176.300 -0.418 0.000 1.110 282 R CA 1.208 57.028 56.100 -0.466 0.000 0.988 282 R CB -0.077 29.709 30.300 -0.856 0.000 0.871 282 R HN 0.088 nan 8.270 nan 0.000 0.458 283 S N -0.345 115.071 115.700 -0.474 0.000 2.368 283 S HA -0.116 4.343 4.470 -0.019 0.000 0.224 283 S C 1.335 175.604 174.600 -0.553 0.000 1.029 283 S CA 1.017 58.861 58.200 -0.592 0.000 0.988 283 S CB -0.194 62.335 63.200 -1.117 0.000 0.838 283 S HN 0.457 nan 8.310 nan 0.000 0.462 284 W N 1.846 123.157 121.300 0.018 0.000 2.436 284 W HA 0.109 4.762 4.660 -0.011 0.000 0.284 284 W C 2.443 178.952 176.519 -0.016 0.000 1.225 284 W CA 0.038 57.381 57.345 -0.002 0.000 1.271 284 W CB -0.036 29.411 29.460 -0.022 0.000 1.114 284 W HN 0.076 nan 8.180 nan 0.000 0.559 285 K N 1.396 121.850 120.400 0.089 0.000 2.057 285 K HA -0.098 4.211 4.320 -0.019 0.000 0.206 285 K C 2.035 178.643 176.600 0.014 0.000 1.050 285 K CA 1.647 57.958 56.287 0.040 0.000 0.935 285 K CB -0.693 31.794 32.500 -0.021 0.000 0.715 285 K HN 0.114 nan 8.250 nan 0.000 0.439 286 A N 0.733 123.540 122.820 -0.022 0.000 1.877 286 A HA -0.113 4.196 4.320 -0.019 0.000 0.216 286 A C 2.453 180.045 177.584 0.012 0.000 1.186 286 A CA 1.852 53.871 52.037 -0.030 0.000 0.620 286 A CB -0.762 18.217 19.000 -0.035 0.000 0.822 286 A HN 0.110 nan 8.150 nan 0.000 0.443 287 V N 0.249 120.219 119.914 0.094 0.000 2.287 287 V HA -0.268 3.841 4.120 -0.019 0.000 0.248 287 V C 2.640 178.851 176.094 0.194 0.000 1.053 287 V CA 2.489 64.906 62.300 0.195 0.000 1.027 287 V CB -0.828 31.088 31.823 0.155 0.000 0.646 287 V HN 0.716 nan 8.190 nan 0.000 0.447 288 E N 0.490 120.775 120.200 0.141 0.000 2.085 288 E HA -0.227 4.111 4.350 -0.019 0.000 0.194 288 E C 2.105 178.765 176.600 0.101 0.000 0.994 288 E CA 1.504 57.982 56.400 0.131 0.000 0.801 288 E CB -0.242 29.521 29.700 0.105 0.000 0.743 288 E HN 0.556 nan 8.360 nan 0.000 0.453 289 E N -0.338 119.878 120.200 0.026 0.000 2.152 289 E HA -0.090 4.248 4.350 -0.019 0.000 0.192 289 E C 2.141 178.656 176.600 -0.141 0.000 0.983 289 E CA 0.882 57.257 56.400 -0.041 0.000 0.818 289 E CB -0.309 29.343 29.700 -0.079 0.000 0.758 289 E HN 0.459 nan 8.360 nan 0.000 0.467 290 M N -0.103 119.364 119.600 -0.222 0.000 2.200 290 M HA -0.074 4.395 4.480 -0.019 0.000 0.265 290 M C 2.429 178.666 176.300 -0.105 0.000 1.066 290 M CA 1.073 56.034 55.300 -0.565 0.000 1.127 290 M CB -0.165 32.105 32.600 -0.551 0.000 1.379 290 M HN -0.034 nan 8.290 nan 0.000 0.420 291 R N 0.902 121.623 120.500 0.368 0.000 2.081 291 R HA -0.152 4.176 4.340 -0.019 0.000 0.235 291 R C 1.992 178.595 176.300 0.506 0.000 1.131 291 R CA 1.558 58.060 56.100 0.671 0.000 0.960 291 R CB -0.038 30.575 30.300 0.521 0.000 0.856 291 R HN 0.309 nan 8.270 nan 0.000 0.436 292 K N -0.121 120.442 120.400 0.273 0.000 2.097 292 K HA -0.196 4.112 4.320 -0.019 0.000 0.206 292 K C 1.991 178.698 176.600 0.178 0.000 1.049 292 K CA 1.563 57.974 56.287 0.205 0.000 0.933 292 K CB -0.049 32.519 32.500 0.112 0.000 0.717 292 K HN 0.097 nan 8.250 nan 0.000 0.442 293 E N 0.387 120.663 120.200 0.126 0.000 2.072 293 E HA -0.124 4.214 4.350 -0.019 0.000 0.190 293 E C 1.605 178.355 176.600 0.251 0.000 0.982 293 E CA 1.354 57.838 56.400 0.140 0.000 0.803 293 E CB -0.249 29.539 29.700 0.146 0.000 0.755 293 E HN 0.363 nan 8.360 nan 0.000 0.453 294 Y N 0.259 120.768 120.300 0.349 0.000 2.128 294 Y HA -0.221 4.317 4.550 -0.020 0.000 0.284 294 Y C 2.254 178.242 175.900 0.147 0.000 1.154 294 Y CA 0.934 59.272 58.100 0.396 0.000 1.149 294 Y CB -0.099 38.693 38.460 0.552 0.000 0.976 294 Y HN 0.164 nan 8.280 nan 0.000 0.505 295 D N 0.325 120.890 120.400 0.276 0.000 2.123 295 D HA -0.198 4.430 4.640 -0.019 0.000 0.196 295 D C 2.178 178.438 176.300 -0.067 0.000 0.992 295 D CA 1.236 55.182 54.000 -0.089 0.000 0.833 295 D CB -0.215 40.695 40.800 0.185 0.000 0.954 295 D HN 0.161 nan 8.370 nan 0.000 0.455 296 R N -0.090 120.452 120.500 0.070 0.000 2.081 296 R HA -0.073 4.256 4.340 -0.019 0.000 0.235 296 R C 2.406 178.816 176.300 0.183 0.000 1.131 296 R CA 1.231 57.392 56.100 0.102 0.000 0.960 296 R CB 0.048 30.396 30.300 0.080 0.000 0.856 296 R HN 0.108 nan 8.270 nan 0.000 0.436 297 R N -0.254 120.345 120.500 0.164 0.000 2.092 297 R HA -0.073 4.256 4.340 -0.019 0.000 0.231 297 R C 2.495 178.614 176.300 -0.301 0.000 1.119 297 R CA 1.376 57.519 56.100 0.071 0.000 0.970 297 R CB -0.401 29.997 30.300 0.163 0.000 0.864 297 R HN 0.214 nan 8.270 nan 0.000 0.440 298 R N 1.886 121.984 120.500 -0.670 0.000 2.083 298 R HA -0.179 4.149 4.340 -0.019 0.000 0.237 298 R C 1.556 177.638 176.300 -0.363 0.000 1.137 298 R CA 1.850 57.333 56.100 -1.029 0.000 0.951 298 R CB -0.052 29.607 30.300 -1.070 0.000 0.851 298 R HN 0.145 nan 8.270 nan 0.000 0.434 299 K N 0.405 120.698 120.400 -0.179 0.000 2.148 299 K HA -0.147 4.161 4.320 -0.019 0.000 0.204 299 K C 2.149 178.816 176.600 0.113 0.000 1.050 299 K CA 1.220 57.522 56.287 0.025 0.000 0.942 299 K CB -0.262 32.261 32.500 0.038 0.000 0.724 299 K HN 0.156 nan 8.250 nan 0.000 0.446 300 L N 1.313 122.557 121.223 0.034 0.000 1.976 300 L HA -0.176 4.153 4.340 -0.019 0.000 0.209 300 L C 2.186 179.038 176.870 -0.031 0.000 1.071 300 L CA 1.500 56.334 54.840 -0.010 0.000 0.746 300 L CB -0.573 41.371 42.059 -0.190 0.000 0.890 300 L HN 0.051 nan 8.230 nan 0.000 0.432 301 V N -2.811 117.067 119.914 -0.060 0.000 2.407 301 V HA -0.253 3.856 4.120 -0.019 0.000 0.248 301 V C 2.264 178.399 176.094 0.070 0.000 1.055 301 V CA 1.718 64.014 62.300 -0.006 0.000 1.049 301 V CB -1.918 29.921 31.823 0.026 0.000 0.662 301 V HN 0.751 nan 8.190 nan 0.000 0.455 302 W N 1.527 122.786 121.300 -0.069 0.000 2.354 302 W HA -0.083 4.566 4.660 -0.017 0.000 0.315 302 W C 2.488 179.003 176.519 -0.007 0.000 1.206 302 W CA 2.220 59.552 57.345 -0.022 0.000 1.290 302 W CB -0.161 29.281 29.460 -0.031 0.000 1.152 302 W HN 0.075 nan 8.180 nan 0.000 0.489 303 K N -0.221 120.162 120.400 -0.029 0.000 2.026 303 K HA -0.184 4.124 4.320 -0.019 0.000 0.208 303 K C 2.154 178.619 176.600 -0.224 0.000 1.048 303 K CA 1.472 57.617 56.287 -0.236 0.000 0.929 303 K CB -0.374 32.127 32.500 0.001 0.000 0.713 303 K HN 0.027 nan 8.250 nan 0.000 0.439 304 R N 1.029 121.461 120.500 -0.114 0.000 2.073 304 R HA -0.076 4.253 4.340 -0.019 0.000 0.234 304 R C 2.435 178.674 176.300 -0.102 0.000 1.134 304 R CA 1.145 57.190 56.100 -0.091 0.000 0.952 304 R CB -0.953 29.311 30.300 -0.060 0.000 0.850 304 R HN 0.240 nan 8.270 nan 0.000 0.433 305 L N 0.568 121.729 121.223 -0.102 0.000 2.017 305 L HA -0.197 4.132 4.340 -0.019 0.000 0.208 305 L C 1.947 178.734 176.870 -0.139 0.000 1.073 305 L CA 1.574 56.365 54.840 -0.082 0.000 0.745 305 L CB -0.521 41.517 42.059 -0.034 0.000 0.894 305 L HN 0.230 nan 8.230 nan 0.000 0.432 306 N N -0.284 118.254 118.700 -0.271 0.000 2.120 306 N HA -0.224 4.504 4.740 -0.019 0.000 0.188 306 N C 1.718 177.105 175.510 -0.205 0.000 1.024 306 N CA 1.422 54.295 53.050 -0.294 0.000 0.852 306 N CB -0.038 38.117 38.487 -0.553 0.000 1.003 306 N HN 0.486 nan 8.380 nan 0.000 0.424 307 E N 1.121 121.202 120.200 -0.199 0.000 2.274 307 E HA -0.185 4.153 4.350 -0.019 0.000 0.194 307 E C 1.714 178.265 176.600 -0.081 0.000 0.996 307 E CA 0.850 57.173 56.400 -0.128 0.000 0.840 307 E CB -0.337 29.294 29.700 -0.114 0.000 0.772 307 E HN 0.580 nan 8.360 nan 0.000 0.491 308 M N -1.316 118.242 119.600 -0.071 0.000 2.595 308 M HA 0.348 4.817 4.480 -0.019 0.000 0.248 308 M C 1.232 177.515 176.300 -0.028 0.000 1.119 308 M CA 1.270 56.548 55.300 -0.038 0.000 1.079 308 M CB 0.548 33.137 32.600 -0.019 0.000 1.472 308 M HN 0.145 nan 8.290 nan 0.000 0.501 309 G N 1.546 110.320 108.800 -0.045 0.000 2.159 309 G HA2 -0.074 3.875 3.960 -0.019 0.000 0.170 309 G HA3 -0.074 3.875 3.960 -0.019 0.000 0.170 309 G C -0.362 174.516 174.900 -0.038 0.000 1.007 309 G CA -0.438 44.641 45.100 -0.035 0.000 0.672 309 G HN 0.414 nan 8.290 nan 0.000 0.507 310 L N 1.295 122.489 121.223 -0.050 0.000 2.301 310 L HA 0.384 4.712 4.340 -0.019 0.000 0.278 310 L C -2.388 174.450 176.870 -0.055 0.000 1.022 310 L CA -2.103 52.701 54.840 -0.060 0.000 0.854 310 L CB 1.811 43.832 42.059 -0.062 0.000 1.226 310 L HN -0.172 nan 8.230 nan 0.000 0.429 311 P HA 0.020 nan 4.420 nan 0.000 0.258 311 P C -0.738 176.608 177.300 0.077 0.000 1.187 311 P CA 0.543 63.647 63.100 0.007 0.000 0.767 311 P CB 0.518 32.234 31.700 0.026 0.000 0.770 312 T N 2.966 117.573 114.554 0.088 0.000 2.879 312 T HA 0.276 4.615 4.350 -0.019 0.000 0.290 312 T C -0.132 174.806 174.700 0.397 0.000 0.993 312 T CA -0.543 61.685 62.100 0.214 0.000 0.975 312 T CB 0.974 69.923 68.868 0.135 0.000 0.981 312 T HN -0.088 nan 8.240 nan 0.000 0.439 313 V N 3.712 123.891 119.914 0.443 0.000 2.637 313 V HA 0.196 4.304 4.120 -0.019 0.000 0.296 313 V C 0.832 177.186 176.094 0.432 0.000 1.046 313 V CA -0.391 62.168 62.300 0.431 0.000 1.066 313 V CB 0.766 32.824 31.823 0.392 0.000 0.968 313 V HN 0.725 nan 8.190 nan 0.000 0.483 314 K N 7.655 128.185 120.400 0.216 0.000 2.363 314 K HA 0.206 4.514 4.320 -0.019 0.000 0.289 314 K C -2.169 174.410 176.600 -0.034 0.000 1.063 314 K CA -1.320 54.809 56.287 -0.264 0.000 0.967 314 K CB 0.637 32.552 32.500 -0.974 0.000 0.987 314 K HN 0.470 nan 8.250 nan 0.000 0.473 315 P HA 0.062 nan 4.420 nan 0.000 0.271 315 P C -0.833 176.566 177.300 0.164 0.000 1.216 315 P CA -0.084 63.099 63.100 0.140 0.000 0.776 315 P CB 1.010 32.834 31.700 0.207 0.000 0.881 316 K N 0.884 121.398 120.400 0.189 0.000 2.358 316 K HA 0.339 4.648 4.320 -0.019 0.000 0.200 316 K C 0.865 177.628 176.600 0.271 0.000 1.030 316 K CA -0.079 56.356 56.287 0.247 0.000 1.097 316 K CB 0.750 33.323 32.500 0.122 0.000 0.862 316 K HN 0.663 nan 8.250 nan 0.000 0.534 317 G N -0.175 108.784 108.800 0.264 0.000 2.660 317 G HA2 0.582 4.531 3.960 -0.019 0.000 0.290 317 G HA3 0.582 4.531 3.960 -0.019 0.000 0.290 317 G C -0.917 174.037 174.900 0.091 0.000 1.432 317 G CA -0.193 44.977 45.100 0.118 0.000 0.807 317 G HN 0.119 nan 8.290 nan 0.000 0.485 318 A N -0.995 121.808 122.820 -0.029 0.000 6.088 318 A HA 0.177 4.485 4.320 -0.019 0.000 0.261 318 A C 0.279 177.572 177.584 -0.484 0.000 2.138 318 A CA 1.662 53.393 52.037 -0.509 0.000 0.708 318 A CB -1.514 16.838 19.000 -1.081 0.000 1.068 318 A HN 2.367 nan 8.150 nan 0.000 0.364 319 F N -3.316 115.998 119.950 -1.061 0.000 2.677 319 F HA 0.727 5.242 4.527 -0.020 0.000 0.388 319 F C -0.431 174.219 175.800 -1.916 0.000 1.400 319 F CA -0.814 56.188 58.000 -1.663 0.000 1.162 319 F CB 0.039 38.045 39.000 -1.656 0.000 1.135 319 F HN 0.497 nan 8.300 nan 0.000 0.516 320 Y N 1.197 121.094 120.300 -0.671 0.000 2.536 320 Y HA 0.707 5.246 4.550 -0.019 0.000 0.347 320 Y C -0.695 175.199 175.900 -0.011 0.000 1.000 320 Y CA -1.989 55.920 58.100 -0.318 0.000 1.051 320 Y CB 2.294 40.526 38.460 -0.380 0.000 1.259 320 Y HN 0.223 nan 8.280 nan 0.000 0.468 321 I N 2.045 122.795 120.570 0.299 0.000 2.582 321 I HA 0.415 4.574 4.170 -0.019 0.000 0.292 321 I C -1.725 174.560 176.117 0.281 0.000 1.066 321 I CA -0.807 60.677 61.300 0.307 0.000 1.053 321 I CB 1.563 39.783 38.000 0.366 0.000 1.241 321 I HN 0.706 nan 8.210 nan 0.000 0.421 322 F N 9.330 129.275 119.950 -0.009 0.000 2.389 322 F HA 0.473 4.989 4.527 -0.018 0.000 0.327 322 F C -2.061 173.795 175.800 0.093 0.000 1.204 322 F CA -2.207 55.736 58.000 -0.096 0.000 1.209 322 F CB 0.770 39.490 39.000 -0.467 0.000 1.460 322 F HN 0.239 nan 8.300 nan 0.000 0.537 323 P HA -0.036 nan 4.420 nan 0.000 0.269 323 P C -0.723 176.562 177.300 -0.025 0.000 1.209 323 P CA -0.233 62.896 63.100 0.048 0.000 0.776 323 P CB 0.923 32.609 31.700 -0.022 0.000 0.876 324 R N 2.810 123.319 120.500 0.015 0.000 2.298 324 R HA 0.212 4.541 4.340 -0.019 0.000 0.310 324 R C 0.981 177.048 176.300 -0.387 0.000 1.068 324 R CA -0.213 55.728 56.100 -0.264 0.000 0.957 324 R CB -0.151 30.073 30.300 -0.127 0.000 1.003 324 R HN 0.464 nan 8.270 nan 0.000 0.454 325 I N 2.269 122.495 120.570 -0.573 0.000 4.227 325 I HA 0.164 4.323 4.170 -0.019 0.000 0.334 325 I C 1.634 177.523 176.117 -0.378 0.000 1.341 325 I CA -0.199 60.742 61.300 -0.599 0.000 1.123 325 I CB 0.153 37.455 38.000 -1.164 0.000 1.097 325 I HN 0.603 nan 8.210 nan 0.000 0.399 326 R N 0.845 121.115 120.500 -0.384 0.000 2.127 326 R HA -0.124 4.205 4.340 -0.019 0.000 0.238 326 R C 0.758 176.973 176.300 -0.141 0.000 1.134 326 R CA 1.938 57.891 56.100 -0.244 0.000 0.975 326 R CB -1.059 29.083 30.300 -0.263 0.000 0.865 326 R HN 0.273 nan 8.270 nan 0.000 0.447 327 D N 0.827 121.146 120.400 -0.135 0.000 2.312 327 D HA -0.090 4.539 4.640 -0.019 0.000 0.211 327 D C 1.625 177.900 176.300 -0.041 0.000 0.964 327 D CA 1.705 55.661 54.000 -0.074 0.000 0.877 327 D CB -0.041 40.720 40.800 -0.064 0.000 0.924 327 D HN 0.558 nan 8.370 nan 0.000 0.515 328 T N -3.181 111.352 114.554 -0.035 0.000 3.072 328 T HA 0.167 4.506 4.350 -0.019 0.000 0.266 328 T C 1.780 176.493 174.700 0.022 0.000 1.127 328 T CA 0.978 63.092 62.100 0.022 0.000 1.107 328 T CB 0.124 69.058 68.868 0.109 0.000 0.910 328 T HN 0.204 nan 8.240 nan 0.000 0.513 329 G N 0.850 109.649 108.800 -0.002 0.000 2.175 329 G HA2 -0.191 3.757 3.960 -0.019 0.000 0.244 329 G HA3 -0.191 3.757 3.960 -0.019 0.000 0.244 329 G C -0.058 174.850 174.900 0.012 0.000 0.982 329 G CA 0.173 45.273 45.100 0.001 0.000 0.641 329 G HN 0.630 nan 8.290 nan 0.000 0.527 330 L N 1.354 122.598 121.223 0.034 0.000 2.387 330 L HA 0.671 5.000 4.340 -0.019 0.000 0.266 330 L C 1.435 178.324 176.870 0.031 0.000 1.059 330 L CA -0.431 54.443 54.840 0.056 0.000 0.801 330 L CB 1.264 43.403 42.059 0.133 0.000 1.223 330 L HN 0.331 nan 8.230 nan 0.000 0.456 331 T N -2.810 111.766 114.554 0.037 0.000 2.788 331 T HA 0.145 4.484 4.350 -0.019 0.000 0.280 331 T C 1.077 175.802 174.700 0.042 0.000 0.984 331 T CA -0.617 61.494 62.100 0.019 0.000 0.972 331 T CB 1.290 70.170 68.868 0.021 0.000 1.039 331 T HN 0.513 nan 8.240 nan 0.000 0.530 332 S N 0.359 116.067 115.700 0.014 0.000 2.382 332 S HA -0.090 4.369 4.470 -0.019 0.000 0.228 332 S C 2.096 176.753 174.600 0.095 0.000 1.027 332 S CA 0.778 58.995 58.200 0.027 0.000 0.991 332 S CB -0.271 62.935 63.200 0.010 0.000 0.823 332 S HN 0.595 nan 8.310 nan 0.000 0.469 333 K N 1.514 121.953 120.400 0.065 0.000 2.031 333 K HA 0.025 4.333 4.320 -0.019 0.000 0.205 333 K C 2.007 178.645 176.600 0.064 0.000 1.049 333 K CA 0.978 57.299 56.287 0.057 0.000 0.939 333 K CB -0.323 32.194 32.500 0.029 0.000 0.717 333 K HN 0.328 nan 8.250 nan 0.000 0.438 334 K N 0.176 120.614 120.400 0.064 0.000 2.097 334 K HA -0.131 4.177 4.320 -0.019 0.000 0.206 334 K C 2.077 178.711 176.600 0.058 0.000 1.049 334 K CA 1.228 57.543 56.287 0.047 0.000 0.933 334 K CB -0.280 32.248 32.500 0.045 0.000 0.717 334 K HN 0.023 nan 8.250 nan 0.000 0.442 335 F N 1.730 121.663 119.950 -0.028 0.000 2.102 335 F HA -0.224 4.292 4.527 -0.019 0.000 0.298 335 F C 2.178 177.964 175.800 -0.023 0.000 1.105 335 F CA 1.495 59.476 58.000 -0.031 0.000 1.239 335 F CB -0.115 38.858 39.000 -0.045 0.000 0.991 335 F HN -0.118 nan 8.300 nan 0.000 0.474 336 S N 0.051 115.849 115.700 0.164 0.000 2.368 336 S HA -0.193 4.266 4.470 -0.019 0.000 0.224 336 S C 1.777 176.360 174.600 -0.028 0.000 1.029 336 S CA 1.513 59.760 58.200 0.078 0.000 0.988 336 S CB -0.437 62.833 63.200 0.115 0.000 0.838 336 S HN 0.497 nan 8.310 nan 0.000 0.462 337 E N 0.691 120.878 120.200 -0.023 0.000 2.110 337 E HA -0.126 4.213 4.350 -0.019 0.000 0.193 337 E C 2.077 178.626 176.600 -0.084 0.000 0.988 337 E CA 0.864 57.240 56.400 -0.040 0.000 0.804 337 E CB -0.223 29.465 29.700 -0.021 0.000 0.745 337 E HN 0.285 nan 8.360 nan 0.000 0.458 338 L N 0.493 121.635 121.223 -0.136 0.000 2.027 338 L HA -0.151 4.177 4.340 -0.019 0.000 0.206 338 L C 2.132 178.868 176.870 -0.224 0.000 1.074 338 L CA 1.550 56.280 54.840 -0.184 0.000 0.745 338 L CB -0.188 41.725 42.059 -0.244 0.000 0.898 338 L HN 0.099 nan 8.230 nan 0.000 0.433 339 M N -1.113 118.297 119.600 -0.316 0.000 2.159 339 M HA -0.158 4.311 4.480 -0.019 0.000 0.263 339 M C 2.277 178.494 176.300 -0.137 0.000 1.063 339 M CA 1.532 56.673 55.300 -0.265 0.000 1.110 339 M CB -1.359 31.066 32.600 -0.292 0.000 1.374 339 M HN 0.375 nan 8.290 nan 0.000 0.411 340 L N 0.995 122.157 121.223 -0.103 0.000 2.005 340 L HA -0.183 4.145 4.340 -0.019 0.000 0.207 340 L C 2.446 179.277 176.870 -0.066 0.000 1.072 340 L CA 2.089 56.888 54.840 -0.067 0.000 0.744 340 L CB -0.766 41.263 42.059 -0.049 0.000 0.895 340 L HN 0.387 nan 8.230 nan 0.000 0.433 341 K N -1.208 119.151 120.400 -0.069 0.000 2.167 341 K HA -0.085 4.223 4.320 -0.019 0.000 0.203 341 K C 1.639 178.203 176.600 -0.061 0.000 1.052 341 K CA 1.687 57.939 56.287 -0.058 0.000 0.956 341 K CB -0.173 32.297 32.500 -0.051 0.000 0.735 341 K HN 0.471 nan 8.250 nan 0.000 0.451 342 E N -0.309 119.844 120.200 -0.078 0.000 2.290 342 E HA 0.110 4.448 4.350 -0.019 0.000 0.197 342 E C 1.603 178.160 176.600 -0.072 0.000 0.948 342 E CA 0.516 56.872 56.400 -0.073 0.000 0.895 342 E CB 0.501 30.151 29.700 -0.082 0.000 0.865 342 E HN 0.431 nan 8.360 nan 0.000 0.486 343 A N 0.844 123.612 122.820 -0.086 0.000 2.220 343 A HA 0.091 4.400 4.320 -0.019 0.000 0.211 343 A C 0.612 178.162 177.584 -0.056 0.000 1.176 343 A CA -0.180 51.813 52.037 -0.073 0.000 0.834 343 A CB 0.221 19.167 19.000 -0.091 0.000 0.868 343 A HN -0.017 nan 8.150 nan 0.000 0.488 344 R N -1.197 119.269 120.500 -0.057 0.000 3.416 344 R HA -0.136 4.192 4.340 -0.019 0.000 0.263 344 R C -0.952 175.323 176.300 -0.041 0.000 1.053 344 R CA 0.841 56.912 56.100 -0.048 0.000 0.705 344 R CB -2.904 27.372 30.300 -0.040 0.000 1.124 344 R HN 0.321 nan 8.270 nan 0.000 0.444 345 V N -0.023 119.865 119.914 -0.043 0.000 2.531 345 V HA 0.704 4.812 4.120 -0.019 0.000 0.301 345 V C 0.251 176.336 176.094 -0.015 0.000 1.034 345 V CA -0.688 61.598 62.300 -0.023 0.000 0.865 345 V CB 2.182 33.995 31.823 -0.016 0.000 0.995 345 V HN 0.346 nan 8.190 nan 0.000 0.424 346 A N 5.027 127.847 122.820 0.001 0.000 2.252 346 A HA 0.815 5.124 4.320 -0.019 0.000 0.309 346 A C -0.355 177.268 177.584 0.065 0.000 1.285 346 A CA -0.428 51.619 52.037 0.017 0.000 0.900 346 A CB 0.839 19.836 19.000 -0.005 0.000 1.157 346 A HN 1.368 nan 8.150 nan 0.000 0.536 347 V N 1.117 121.087 119.914 0.092 0.000 2.823 347 V HA 0.784 4.892 4.120 -0.019 0.000 0.312 347 V C -0.303 175.883 176.094 0.155 0.000 1.072 347 V CA -0.870 61.517 62.300 0.145 0.000 0.937 347 V CB 1.523 33.461 31.823 0.192 0.000 1.013 347 V HN 0.520 nan 8.190 nan 0.000 0.430 348 V N 4.885 124.915 119.914 0.194 0.000 2.461 348 V HA 0.370 4.479 4.120 -0.019 0.000 0.275 348 V C -1.952 174.273 176.094 0.218 0.000 1.047 348 V CA -1.520 60.904 62.300 0.207 0.000 0.955 348 V CB 1.083 33.088 31.823 0.304 0.000 0.988 348 V HN 0.902 nan 8.190 nan 0.000 0.471 349 P HA 0.051 nan 4.420 nan 0.000 0.268 349 P C 1.079 178.488 177.300 0.183 0.000 1.204 349 P CA 0.258 63.428 63.100 0.116 0.000 0.768 349 P CB 1.020 32.761 31.700 0.067 0.000 0.842 350 G N 3.094 111.999 108.800 0.175 0.000 2.462 350 G HA2 -0.283 3.666 3.960 -0.019 0.000 0.220 350 G HA3 -0.283 3.666 3.960 -0.019 0.000 0.220 350 G C 1.513 176.642 174.900 0.381 0.000 1.121 350 G CA 0.934 46.273 45.100 0.399 0.000 0.758 350 G HN 0.598 nan 8.290 nan 0.000 0.559 351 S N 0.763 116.559 115.700 0.160 0.000 2.469 351 S HA 0.156 4.615 4.470 -0.019 0.000 0.238 351 S C 2.365 176.944 174.600 -0.034 0.000 0.998 351 S CA 1.172 59.416 58.200 0.074 0.000 0.957 351 S CB -0.218 63.001 63.200 0.032 0.000 0.764 351 S HN 0.572 nan 8.310 nan 0.000 0.514 352 A N 0.443 123.168 122.820 -0.159 0.000 2.168 352 A HA 0.313 4.622 4.320 -0.019 0.000 0.215 352 A C 1.168 178.349 177.584 -0.671 0.000 1.152 352 A CA 0.437 52.200 52.037 -0.457 0.000 0.716 352 A CB -0.653 17.957 19.000 -0.650 0.000 0.794 352 A HN 0.577 nan 8.150 nan 0.000 0.465 353 F N -0.462 119.460 119.950 -0.047 0.000 2.647 353 F HA 0.478 4.993 4.527 -0.019 0.000 0.300 353 F C 1.210 176.949 175.800 -0.102 0.000 1.106 353 F CA 0.370 58.300 58.000 -0.118 0.000 1.313 353 F CB 0.184 39.088 39.000 -0.161 0.000 1.007 353 F HN 0.344 nan 8.300 nan 0.000 0.536 354 G N 0.074 108.888 108.800 0.022 0.000 2.440 354 G HA2 -0.142 3.806 3.960 -0.019 0.000 0.684 354 G HA3 -0.142 3.806 3.960 -0.019 0.000 0.684 354 G C 0.308 175.232 174.900 0.040 0.000 1.309 354 G CA -0.893 44.212 45.100 0.008 0.000 0.931 354 G HN 0.078 nan 8.290 nan 0.000 0.612 355 K N 0.092 120.504 120.400 0.020 0.000 2.074 355 K HA -0.049 4.260 4.320 -0.019 0.000 0.209 355 K C 2.884 179.525 176.600 0.069 0.000 1.048 355 K CA 2.080 58.390 56.287 0.039 0.000 0.926 355 K CB -0.203 32.313 32.500 0.027 0.000 0.713 355 K HN 0.832 nan 8.250 nan 0.000 0.444 356 A N 0.737 123.584 122.820 0.044 0.000 2.172 356 A HA -0.031 4.278 4.320 -0.019 0.000 0.216 356 A C 2.129 179.818 177.584 0.174 0.000 1.154 356 A CA 1.485 53.554 52.037 0.054 0.000 0.701 356 A CB -0.611 18.352 19.000 -0.062 0.000 0.789 356 A HN 0.439 nan 8.150 nan 0.000 0.465 357 G N -0.601 108.330 108.800 0.218 0.000 2.551 357 G HA2 0.074 4.023 3.960 -0.019 0.000 0.216 357 G HA3 0.074 4.023 3.960 -0.019 0.000 0.216 357 G C 0.629 175.770 174.900 0.402 0.000 1.137 357 G CA 0.453 45.807 45.100 0.424 0.000 0.798 357 G HN 0.512 nan 8.290 nan 0.000 0.536 358 E N 0.394 120.740 120.200 0.243 0.000 2.452 358 E HA 0.360 4.698 4.350 -0.019 0.000 0.261 358 E C 1.255 177.923 176.600 0.114 0.000 0.987 358 E CA 0.931 57.415 56.400 0.139 0.000 0.926 358 E CB 0.160 29.911 29.700 0.085 0.000 0.934 358 E HN 0.486 nan 8.360 nan 0.000 0.452 359 G N 2.495 111.250 108.800 -0.075 0.000 2.176 359 G HA2 -0.247 3.702 3.960 -0.019 0.000 0.232 359 G HA3 -0.247 3.702 3.960 -0.019 0.000 0.232 359 G C -0.371 174.062 174.900 -0.778 0.000 0.986 359 G CA 0.228 45.116 45.100 -0.353 0.000 0.643 359 G HN 0.441 nan 8.290 nan 0.000 0.522 360 Y N -1.878 118.240 120.300 -0.304 0.000 2.705 360 Y HA 0.801 5.340 4.550 -0.018 0.000 0.332 360 Y C -0.045 175.451 175.900 -0.674 0.000 1.157 360 Y CA -1.100 56.621 58.100 -0.631 0.000 1.091 360 Y CB 2.110 39.882 38.460 -1.147 0.000 1.301 360 Y HN 0.300 nan 8.280 nan 0.000 0.488 361 V N 1.149 120.672 119.914 -0.653 0.000 2.932 361 V HA 0.456 4.564 4.120 -0.019 0.000 0.307 361 V C -1.247 174.694 176.094 -0.255 0.000 1.147 361 V CA -0.908 61.197 62.300 -0.325 0.000 0.951 361 V CB 2.264 33.978 31.823 -0.180 0.000 1.031 361 V HN 0.733 nan 8.190 nan 0.000 0.426 362 R N 5.056 125.621 120.500 0.108 0.000 2.297 362 R HA 0.660 4.989 4.340 -0.019 0.000 0.308 362 R C -1.275 175.151 176.300 0.210 0.000 1.029 362 R CA -0.380 55.864 56.100 0.240 0.000 0.929 362 R CB 0.976 31.376 30.300 0.166 0.000 1.046 362 R HN 0.694 nan 8.270 nan 0.000 0.461 363 I N 2.384 123.087 120.570 0.222 0.000 2.465 363 I HA 0.142 4.301 4.170 -0.019 0.000 0.291 363 I C -0.298 175.987 176.117 0.280 0.000 1.014 363 I CA -0.508 60.928 61.300 0.227 0.000 1.093 363 I CB 2.168 40.287 38.000 0.198 0.000 1.267 363 I HN 0.537 nan 8.210 nan 0.000 0.431 364 S N 5.366 121.224 115.700 0.263 0.000 2.462 364 S HA 0.346 4.804 4.470 -0.019 0.000 0.294 364 S C -0.032 174.634 174.600 0.110 0.000 1.144 364 S CA -0.510 57.804 58.200 0.191 0.000 1.088 364 S CB 0.468 63.837 63.200 0.281 0.000 1.009 364 S HN 0.505 nan 8.310 nan 0.000 0.484 365 Y N 2.581 122.910 120.300 0.049 0.000 2.683 365 Y HA 0.642 5.180 4.550 -0.020 0.000 0.297 365 Y C 0.707 176.585 175.900 -0.037 0.000 1.147 365 Y CA -0.652 57.458 58.100 0.016 0.000 1.274 365 Y CB -0.447 38.037 38.460 0.041 0.000 1.143 365 Y HN 0.629 nan 8.280 nan 0.000 0.527 366 A N 1.572 124.274 122.820 -0.197 0.000 3.202 366 A HA 0.515 4.824 4.320 -0.019 0.000 0.258 366 A C 0.291 177.740 177.584 -0.225 0.000 1.572 366 A CA 0.304 52.115 52.037 -0.376 0.000 1.241 366 A CB -1.180 17.197 19.000 -1.039 0.000 1.127 366 A HN 0.478 nan 8.150 nan 0.000 0.648 367 T N -3.139 111.349 114.554 -0.109 0.000 2.853 367 T HA 0.675 5.014 4.350 -0.019 0.000 0.311 367 T C -0.095 174.568 174.700 -0.062 0.000 1.307 367 T CA -0.152 61.890 62.100 -0.097 0.000 1.019 367 T CB 1.094 69.942 68.868 -0.034 0.000 1.264 367 T HN 1.265 nan 8.240 nan 0.000 0.497 368 A N 1.314 124.097 122.820 -0.062 0.000 2.584 368 A HA 0.223 4.532 4.320 -0.019 0.000 0.239 368 A C 0.900 178.526 177.584 0.071 0.000 1.043 368 A CA -0.050 51.987 52.037 -0.001 0.000 0.756 368 A CB -0.730 18.271 19.000 0.002 0.000 0.963 368 A HN 1.081 nan 8.150 nan 0.000 0.511 369 Y N 1.941 122.237 120.300 -0.007 0.000 2.139 369 Y HA -0.302 4.236 4.550 -0.019 0.000 0.282 369 Y C 1.929 177.835 175.900 0.010 0.000 1.179 369 Y CA 2.827 60.934 58.100 0.012 0.000 1.161 369 Y CB -0.012 38.458 38.460 0.016 0.000 0.970 369 Y HN 0.856 nan 8.280 nan 0.000 0.511 370 E N 0.082 120.401 120.200 0.197 0.000 2.150 370 E HA -0.144 4.195 4.350 -0.019 0.000 0.193 370 E C 1.990 178.600 176.600 0.017 0.000 0.985 370 E CA 1.429 57.896 56.400 0.112 0.000 0.814 370 E CB -0.161 29.604 29.700 0.107 0.000 0.752 370 E HN 0.468 nan 8.360 nan 0.000 0.466 371 K N 0.165 120.568 120.400 0.006 0.000 2.103 371 K HA 0.011 4.320 4.320 -0.019 0.000 0.204 371 K C 2.073 178.651 176.600 -0.036 0.000 1.052 371 K CA 0.694 56.974 56.287 -0.012 0.000 0.945 371 K CB -0.098 32.396 32.500 -0.009 0.000 0.722 371 K HN 0.113 nan 8.250 nan 0.000 0.443 372 L N 1.212 122.393 121.223 -0.070 0.000 2.046 372 L HA -0.191 4.138 4.340 -0.019 0.000 0.208 372 L C 2.263 179.050 176.870 -0.138 0.000 1.077 372 L CA 1.384 56.161 54.840 -0.104 0.000 0.747 372 L CB -0.419 41.539 42.059 -0.168 0.000 0.896 372 L HN 0.229 nan 8.230 nan 0.000 0.432 373 E N -0.266 119.820 120.200 -0.191 0.000 2.058 373 E HA -0.263 4.076 4.350 -0.019 0.000 0.194 373 E C 2.146 178.706 176.600 -0.067 0.000 0.997 373 E CA 1.182 57.495 56.400 -0.144 0.000 0.801 373 E CB -0.068 29.570 29.700 -0.103 0.000 0.746 373 E HN 0.396 nan 8.360 nan 0.000 0.450 374 E N 0.272 120.445 120.200 -0.044 0.000 2.107 374 E HA -0.117 4.221 4.350 -0.019 0.000 0.191 374 E C 2.040 178.625 176.600 -0.026 0.000 0.982 374 E CA 0.716 57.100 56.400 -0.026 0.000 0.809 374 E CB 0.047 29.738 29.700 -0.016 0.000 0.756 374 E HN 0.185 nan 8.360 nan 0.000 0.459 375 A N 1.111 123.914 122.820 -0.027 0.000 1.902 375 A HA -0.180 4.129 4.320 -0.019 0.000 0.217 375 A C 2.154 179.730 177.584 -0.013 0.000 1.181 375 A CA 1.379 53.406 52.037 -0.016 0.000 0.623 375 A CB -0.353 18.644 19.000 -0.005 0.000 0.818 375 A HN 0.186 nan 8.150 nan 0.000 0.443 376 M N -0.101 119.485 119.600 -0.023 0.000 2.117 376 M HA -0.125 4.344 4.480 -0.019 0.000 0.262 376 M C 1.469 177.758 176.300 -0.019 0.000 1.065 376 M CA 1.462 56.751 55.300 -0.019 0.000 1.114 376 M CB -1.534 31.043 32.600 -0.040 0.000 1.361 376 M HN 0.326 nan 8.290 nan 0.000 0.408 377 D N 0.026 120.411 120.400 -0.024 0.000 2.117 377 D HA -0.112 4.517 4.640 -0.019 0.000 0.197 377 D C 2.223 178.511 176.300 -0.020 0.000 0.987 377 D CA 1.091 55.079 54.000 -0.021 0.000 0.829 377 D CB -0.199 40.590 40.800 -0.019 0.000 0.961 377 D HN 0.346 nan 8.370 nan 0.000 0.460 378 R N -0.199 120.288 120.500 -0.022 0.000 2.073 378 R HA -0.002 4.327 4.340 -0.019 0.000 0.234 378 R C 2.528 178.808 176.300 -0.034 0.000 1.134 378 R CA 1.014 57.097 56.100 -0.028 0.000 0.952 378 R CB -0.224 30.059 30.300 -0.029 0.000 0.850 378 R HN 0.215 nan 8.270 nan 0.000 0.433 379 M N 0.201 119.786 119.600 -0.025 0.000 2.080 379 M HA -0.205 4.263 4.480 -0.019 0.000 0.260 379 M C 2.366 178.657 176.300 -0.015 0.000 1.068 379 M CA 1.697 56.982 55.300 -0.024 0.000 1.109 379 M CB -0.322 32.292 32.600 0.023 0.000 1.342 379 M HN 0.192 nan 8.290 nan 0.000 0.405 380 E N 0.560 120.757 120.200 -0.006 0.000 2.085 380 E HA -0.255 4.083 4.350 -0.019 0.000 0.194 380 E C 2.125 178.716 176.600 -0.015 0.000 0.994 380 E CA 1.319 57.716 56.400 -0.005 0.000 0.801 380 E CB -0.042 29.652 29.700 -0.011 0.000 0.743 380 E HN 0.342 nan 8.360 nan 0.000 0.453 381 R N 0.199 120.687 120.500 -0.021 0.000 2.083 381 R HA -0.147 4.181 4.340 -0.019 0.000 0.237 381 R C 2.260 178.542 176.300 -0.031 0.000 1.137 381 R CA 1.737 57.822 56.100 -0.024 0.000 0.951 381 R CB -0.300 29.985 30.300 -0.025 0.000 0.851 381 R HN 0.142 nan 8.270 nan 0.000 0.434 382 V N 1.380 121.267 119.914 -0.044 0.000 2.343 382 V HA -0.245 3.863 4.120 -0.019 0.000 0.247 382 V C 2.358 178.421 176.094 -0.053 0.000 1.051 382 V CA 1.343 63.607 62.300 -0.061 0.000 1.036 382 V CB -0.483 31.282 31.823 -0.098 0.000 0.654 382 V HN 0.268 nan 8.190 nan 0.000 0.451 383 L N -0.223 120.978 121.223 -0.037 0.000 2.042 383 L HA -0.169 4.159 4.340 -0.019 0.000 0.210 383 L C 2.389 179.255 176.870 -0.006 0.000 1.076 383 L CA 1.895 56.731 54.840 -0.006 0.000 0.749 383 L CB -0.833 41.242 42.059 0.028 0.000 0.893 383 L HN 0.278 nan 8.230 nan 0.000 0.432 384 K N -1.036 119.357 120.400 -0.011 0.000 2.057 384 K HA -0.198 4.111 4.320 -0.019 0.000 0.206 384 K C 2.030 178.622 176.600 -0.014 0.000 1.050 384 K CA 1.219 57.499 56.287 -0.011 0.000 0.935 384 K CB -0.041 32.452 32.500 -0.013 0.000 0.715 384 K HN 0.136 nan 8.250 nan 0.000 0.439 385 E N 1.091 121.279 120.200 -0.020 0.000 2.106 385 E HA -0.123 4.215 4.350 -0.019 0.000 0.192 385 E C 1.524 178.112 176.600 -0.021 0.000 0.984 385 E CA 1.261 57.649 56.400 -0.021 0.000 0.806 385 E CB 0.165 29.849 29.700 -0.026 0.000 0.750 385 E HN 0.025 nan 8.360 nan 0.000 0.458 386 R N 0.610 121.096 120.500 -0.024 0.000 2.313 386 R HA 0.075 4.404 4.340 -0.019 0.000 0.199 386 R C 0.088 176.381 176.300 -0.012 0.000 0.958 386 R CA 0.340 56.426 56.100 -0.022 0.000 1.047 386 R CB 0.072 30.353 30.300 -0.033 0.000 0.955 386 R HN 0.038 nan 8.270 nan 0.000 0.481 387 K N 0.351 120.746 120.400 -0.009 0.000 3.035 387 K HA -0.177 4.131 4.320 -0.019 0.000 0.262 387 K C 0.763 177.364 176.600 0.002 0.000 1.024 387 K CA 0.510 56.794 56.287 -0.004 0.000 0.748 387 K CB -2.212 30.285 32.500 -0.006 0.000 1.247 387 K HN 0.302 nan 8.250 nan 0.000 0.482 388 L N -0.950 120.278 121.223 0.008 0.000 2.492 388 L HA 0.037 4.366 4.340 -0.019 0.000 0.223 388 L C 1.189 178.074 176.870 0.025 0.000 1.132 388 L CA 0.314 55.169 54.840 0.024 0.000 0.850 388 L CB 0.229 42.316 42.059 0.047 0.000 0.966 388 L HN -0.003 nan 8.230 nan 0.000 0.454 389 V N 0.000 119.923 119.914 0.015 0.000 2.409 389 V HA 0.000 4.109 4.120 -0.019 0.000 0.244 389 V CA 0.000 62.305 62.300 0.008 0.000 1.235 389 V CB 0.000 31.829 31.823 0.011 0.000 1.184 389 V HN 0.000 nan 8.190 nan 0.000 0.556