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 2ece_1_A DATA FIRST_RESID 8 DATA SEQUENCE RDPTFYPSPK MAMKAPPEDL AYVACLYTGT GINRADFIAV VDVNPKSETY DATA SEQUENCE SKIVHKVELP YINDELHHFG WNAcSSALcP NGKPNIERRF LIVPGLRSSR DATA SEQUENCE IYIIDTKPNP REPKIIKVIE PEEVKKVSGY SRLHTVHcGP DAIYISALGN DATA SEQUENCE EEGEGPGGIL MLDHYSFEPL GKWEIDRGDQ YLAYDFWWNL PNEVLVSSEW DATA SEQUENCE AVPNTIEDGL KLEHLKDRYG NRIHFWDLRK RKRIHSLTLG EENRMALELR DATA SEQUENCE PLHDPTKLMG FINMVVSLKD LSSSIWLWFY EDGKWNAEKV IEIPAEPLEG DATA SEQUENCE NLPEILKPFK AVPPLVTDID ISLDDKFLYL SLWGIGEVRQ YDISNPFKPV DATA SEQUENCE LTGKVKLGGI FHRADHPAGH KLTGAPQMLE ISRDGRRVYV TNSLYSTWDN DATA SEQUENCE QFYPEGLKGW MVKLNANPSG GLEIDKEFFV DFGEARSHQV RLSGGDASSD DATA SEQUENCE SYcYP 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.179 176.300 -0.202 0.000 0.893 8 R CA 0.000 56.051 56.100 -0.081 0.000 0.921 8 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 9 D N 4.507 124.650 120.400 -0.428 0.000 2.450 9 D HA 0.073 4.713 4.640 -0.000 0.000 0.247 9 D C -1.317 174.688 176.300 -0.492 0.000 1.162 9 D CA -1.112 52.484 54.000 -0.673 0.000 0.879 9 D CB 1.283 41.146 40.800 -1.561 0.000 1.163 9 D HN 0.311 nan 8.370 nan 0.000 0.472 10 P HA -0.093 nan 4.420 nan 0.000 0.230 10 P C 0.917 178.086 177.300 -0.219 0.000 1.158 10 P CA 0.832 63.821 63.100 -0.185 0.000 0.769 10 P CB 0.047 31.682 31.700 -0.109 0.000 0.807 11 T N -5.272 109.057 114.554 -0.375 0.000 3.107 11 T HA 0.137 4.487 4.350 -0.000 0.000 0.249 11 T C 0.398 174.594 174.700 -0.839 0.000 1.096 11 T CA -0.359 61.445 62.100 -0.492 0.000 1.012 11 T CB -0.529 68.154 68.868 -0.307 0.000 0.977 11 T HN -0.248 nan 8.240 nan 0.000 0.527 12 F N 2.821 122.374 119.950 -0.661 0.000 2.420 12 F HA 0.495 5.022 4.527 -0.000 0.000 0.352 12 F C -0.230 175.284 175.800 -0.477 0.000 1.108 12 F CA -2.530 55.171 58.000 -0.497 0.000 1.162 12 F CB -0.015 38.867 39.000 -0.197 0.000 1.118 12 F HN 0.169 nan 8.300 nan 0.000 0.510 13 Y N 3.953 124.453 120.300 0.334 0.000 2.364 13 Y HA 0.333 4.883 4.550 -0.000 0.000 0.340 13 Y C -1.734 174.348 175.900 0.304 0.000 0.975 13 Y CA -2.236 56.019 58.100 0.258 0.000 1.089 13 Y CB 1.214 39.812 38.460 0.229 0.000 1.192 13 Y HN 0.339 nan 8.280 nan 0.000 0.454 14 P HA -0.111 nan 4.420 nan 0.000 0.216 14 P C -0.179 177.372 177.300 0.417 0.000 1.153 14 P CA 1.378 64.658 63.100 0.301 0.000 0.848 14 P CB 0.354 32.073 31.700 0.033 0.000 0.787 15 S N -4.674 111.144 115.700 0.198 0.000 2.661 15 S HA 0.492 4.961 4.470 -0.000 0.000 0.285 15 S C -2.415 171.906 174.600 -0.466 0.000 1.138 15 S CA -1.708 56.478 58.200 -0.022 0.000 0.855 15 S CB 1.457 64.680 63.200 0.039 0.000 1.136 15 S HN -0.272 nan 8.310 nan 0.000 0.484 16 P HA -0.092 nan 4.420 nan 0.000 0.215 16 P C 1.434 178.518 177.300 -0.359 0.000 1.157 16 P CA 1.298 64.006 63.100 -0.654 0.000 0.868 16 P CB 0.072 31.581 31.700 -0.317 0.000 0.788 17 K N -0.678 119.599 120.400 -0.206 0.000 2.032 17 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 17 K C 1.895 178.412 176.600 -0.138 0.000 1.048 17 K CA 1.779 57.987 56.287 -0.131 0.000 0.927 17 K CB -0.367 32.091 32.500 -0.070 0.000 0.712 17 K HN -0.057 nan 8.250 nan 0.000 0.441 18 M N 0.332 119.860 119.600 -0.121 0.000 2.229 18 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 18 M C 2.346 178.520 176.300 -0.209 0.000 1.063 18 M CA 1.408 56.663 55.300 -0.074 0.000 1.114 18 M CB -1.087 31.540 32.600 0.044 0.000 1.387 18 M HN 0.279 nan 8.290 nan 0.000 0.420 19 A N -0.040 122.555 122.820 -0.377 0.000 1.930 19 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 19 A C 2.268 179.517 177.584 -0.558 0.000 1.175 19 A CA 1.403 52.941 52.037 -0.831 0.000 0.627 19 A CB -0.542 18.115 19.000 -0.572 0.000 0.815 19 A HN 0.460 nan 8.150 nan 0.000 0.443 20 M N -0.689 118.716 119.600 -0.325 0.000 2.159 20 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 20 M C 1.408 177.615 176.300 -0.155 0.000 1.063 20 M CA 1.193 56.373 55.300 -0.202 0.000 1.110 20 M CB -0.186 32.331 32.600 -0.138 0.000 1.374 20 M HN 0.145 nan 8.290 nan 0.000 0.411 21 K N 0.060 120.372 120.400 -0.147 0.000 2.487 21 K HA 0.246 4.566 4.320 -0.000 0.000 0.192 21 K C 0.515 177.069 176.600 -0.077 0.000 1.027 21 K CA 0.120 56.354 56.287 -0.088 0.000 1.054 21 K CB -0.323 32.141 32.500 -0.059 0.000 0.824 21 K HN 0.215 nan 8.250 nan 0.000 0.510 22 A N 2.683 125.423 122.820 -0.133 0.000 2.313 22 A HA 0.365 4.685 4.320 -0.000 0.000 0.261 22 A C -2.190 175.380 177.584 -0.024 0.000 1.090 22 A CA -1.073 50.931 52.037 -0.055 0.000 0.807 22 A CB -0.357 18.597 19.000 -0.077 0.000 1.055 22 A HN -0.038 nan 8.150 nan 0.000 0.492 23 P HA 0.221 nan 4.420 nan 0.000 0.266 23 P C -2.290 175.026 177.300 0.027 0.000 1.193 23 P CA -0.368 62.748 63.100 0.025 0.000 0.770 23 P CB -0.328 31.395 31.700 0.039 0.000 0.836 24 P HA 0.038 nan 4.420 nan 0.000 0.271 24 P C -0.296 177.034 177.300 0.049 0.000 1.244 24 P CA -0.215 62.904 63.100 0.031 0.000 0.793 24 P CB 0.271 31.985 31.700 0.024 0.000 0.984 25 E N 1.180 121.418 120.200 0.063 0.000 2.354 25 E HA 0.045 4.395 4.350 -0.000 0.000 0.269 25 E C -0.519 176.110 176.600 0.048 0.000 1.036 25 E CA 0.021 56.456 56.400 0.060 0.000 0.876 25 E CB 0.660 30.392 29.700 0.053 0.000 1.009 25 E HN 0.297 nan 8.360 nan 0.000 0.416 26 D N 1.981 122.402 120.400 0.035 0.000 2.338 26 D HA 0.218 4.858 4.640 -0.000 0.000 0.208 26 D C 0.388 176.692 176.300 0.007 0.000 0.997 26 D CA 0.441 54.462 54.000 0.035 0.000 0.880 26 D CB 0.523 41.343 40.800 0.034 0.000 0.980 26 D HN 0.362 nan 8.370 nan 0.000 0.509 27 L N -0.379 120.805 121.223 -0.065 0.000 2.359 27 L HA 0.714 5.054 4.340 -0.000 0.000 0.256 27 L C -0.914 175.778 176.870 -0.297 0.000 1.026 27 L CA -1.187 53.541 54.840 -0.187 0.000 0.828 27 L CB 2.420 44.289 42.059 -0.317 0.000 1.406 27 L HN -0.286 nan 8.230 nan 0.000 0.413 28 A N 0.693 123.303 122.820 -0.350 0.000 2.357 28 A HA 0.728 5.048 4.320 -0.000 0.000 0.295 28 A C -1.741 175.689 177.584 -0.256 0.000 1.121 28 A CA -0.322 51.522 52.037 -0.320 0.000 0.742 28 A CB 0.552 19.345 19.000 -0.345 0.000 1.181 28 A HN 0.471 nan 8.150 nan 0.000 0.454 29 Y N 1.351 121.689 120.300 0.062 0.000 2.313 29 Y HA 0.490 5.040 4.550 -0.000 0.000 0.332 29 Y C 0.230 176.202 175.900 0.121 0.000 1.071 29 Y CA -0.477 57.673 58.100 0.084 0.000 1.169 29 Y CB 1.615 40.142 38.460 0.111 0.000 1.192 29 Y HN 0.384 nan 8.280 nan 0.000 0.487 30 V N 2.883 122.873 119.914 0.127 0.000 2.531 30 V HA 0.641 4.761 4.120 -0.000 0.000 0.301 30 V C -0.170 175.757 176.094 -0.277 0.000 1.034 30 V CA -1.442 60.845 62.300 -0.021 0.000 0.865 30 V CB 1.540 33.307 31.823 -0.093 0.000 0.995 30 V HN 0.892 nan 8.190 nan 0.000 0.424 31 A N 3.803 126.474 122.820 -0.247 0.000 2.396 31 A HA 0.520 4.840 4.320 -0.000 0.000 0.279 31 A C -0.006 177.246 177.584 -0.553 0.000 1.165 31 A CA -0.003 51.768 52.037 -0.444 0.000 0.824 31 A CB -0.288 18.579 19.000 -0.221 0.000 1.100 31 A HN 0.887 nan 8.150 nan 0.000 0.516 32 C N 2.620 121.419 119.300 -0.836 0.000 2.493 32 C HA 0.829 5.289 4.460 -0.000 0.000 0.326 32 C C -0.077 174.354 174.990 -0.931 0.000 1.200 32 C CA -0.539 57.822 59.018 -1.095 0.000 1.739 32 C CB 0.684 27.319 27.740 -1.841 0.000 2.300 32 C HN 0.906 nan 8.230 nan 0.000 0.500 33 L N -0.150 120.659 121.223 -0.689 0.000 2.424 33 L HA 0.627 4.967 4.340 -0.000 0.000 0.258 33 L C -1.065 175.589 176.870 -0.360 0.000 0.995 33 L CA -0.608 53.980 54.840 -0.421 0.000 0.821 33 L CB 1.369 43.270 42.059 -0.264 0.000 1.383 33 L HN 0.564 nan 8.230 nan 0.000 0.410 34 Y N -0.752 119.535 120.300 -0.021 0.000 2.445 34 Y HA 0.227 4.777 4.550 -0.000 0.000 0.247 34 Y C 0.863 176.771 175.900 0.013 0.000 1.129 34 Y CA -0.271 57.849 58.100 0.033 0.000 1.251 34 Y CB 0.824 39.330 38.460 0.076 0.000 1.176 34 Y HN 0.626 nan 8.280 nan 0.000 0.522 35 T N 0.715 115.326 114.554 0.096 0.000 2.829 35 T HA 0.324 4.674 4.350 -0.000 0.000 0.293 35 T C 1.255 175.973 174.700 0.030 0.000 0.970 35 T CA 1.328 63.454 62.100 0.042 0.000 1.168 35 T CB 0.048 68.894 68.868 -0.037 0.000 0.911 35 T HN 0.668 nan 8.240 nan 0.000 0.535 36 G N 2.976 111.815 108.800 0.065 0.000 2.195 36 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.246 36 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.246 36 G C 1.007 175.977 174.900 0.117 0.000 0.984 36 G CA 0.632 45.784 45.100 0.087 0.000 0.633 36 G HN 0.952 nan 8.290 nan 0.000 0.525 37 T N -2.168 112.465 114.554 0.131 0.000 3.065 37 T HA 0.444 4.794 4.350 -0.000 0.000 0.252 37 T C 2.427 177.205 174.700 0.131 0.000 1.099 37 T CA 1.738 63.929 62.100 0.152 0.000 1.063 37 T CB 0.406 69.404 68.868 0.216 0.000 0.948 37 T HN 2.198 nan 8.240 nan 0.000 0.506 38 G N 1.375 110.241 108.800 0.110 0.000 2.176 38 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.253 38 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.253 38 G C -0.009 174.927 174.900 0.059 0.000 0.979 38 G CA 0.031 45.179 45.100 0.080 0.000 0.641 38 G HN 0.642 nan 8.290 nan 0.000 0.530 39 I N 1.196 121.808 120.570 0.070 0.000 2.325 39 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 39 I C 0.482 176.569 176.117 -0.050 0.000 1.019 39 I CA -0.739 60.552 61.300 -0.015 0.000 1.302 39 I CB 1.283 39.244 38.000 -0.065 0.000 1.401 39 I HN 0.056 nan 8.210 nan 0.000 0.485 40 N N 7.264 125.922 118.700 -0.069 0.000 3.050 40 N HA 0.169 4.909 4.740 -0.000 0.000 0.289 40 N C -0.808 174.640 175.510 -0.103 0.000 1.209 40 N CA 0.131 53.150 53.050 -0.052 0.000 1.154 40 N CB -0.048 38.421 38.487 -0.030 0.000 1.444 40 N HN 0.474 nan 8.380 nan 0.000 0.529 41 R N 0.323 120.743 120.500 -0.132 0.000 2.698 41 R HA 0.605 4.945 4.340 -0.000 0.000 0.275 41 R C -0.743 175.601 176.300 0.073 0.000 1.001 41 R CA -1.033 54.978 56.100 -0.149 0.000 0.896 41 R CB 1.519 31.508 30.300 -0.518 0.000 1.218 41 R HN 0.273 nan 8.270 nan 0.000 0.462 42 A N 1.590 124.475 122.820 0.109 0.000 2.425 42 A HA 0.164 4.484 4.320 -0.000 0.000 0.242 42 A C -0.293 177.482 177.584 0.318 0.000 1.077 42 A CA -0.162 51.976 52.037 0.170 0.000 0.781 42 A CB 0.166 19.221 19.000 0.093 0.000 1.020 42 A HN 0.600 nan 8.150 nan 0.000 0.494 43 D N -0.562 119.953 120.400 0.193 0.000 2.384 43 D HA 0.597 5.237 4.640 -0.000 0.000 0.244 43 D C -0.219 176.157 176.300 0.126 0.000 1.251 43 D CA 0.797 54.849 54.000 0.086 0.000 0.961 43 D CB 0.438 41.186 40.800 -0.087 0.000 1.116 43 D HN 0.484 nan 8.370 nan 0.000 0.484 44 F N -2.397 117.436 119.950 -0.195 0.000 2.741 44 F HA 0.464 4.991 4.527 -0.000 0.000 0.311 44 F C -1.618 174.009 175.800 -0.288 0.000 1.149 44 F CA -1.264 56.596 58.000 -0.233 0.000 0.930 44 F CB 0.933 39.836 39.000 -0.161 0.000 1.312 44 F HN -0.017 nan 8.300 nan 0.000 0.450 45 I N 2.582 123.075 120.570 -0.128 0.000 2.321 45 I HA 0.580 4.750 4.170 -0.000 0.000 0.291 45 I C 0.077 176.227 176.117 0.054 0.000 0.998 45 I CA -0.680 60.476 61.300 -0.240 0.000 1.227 45 I CB 0.992 38.796 38.000 -0.326 0.000 1.368 45 I HN 0.906 nan 8.210 nan 0.000 0.466 46 A N 7.050 129.901 122.820 0.052 0.000 2.306 46 A HA 0.654 4.974 4.320 -0.000 0.000 0.314 46 A C -0.433 177.278 177.584 0.211 0.000 1.164 46 A CA -0.467 51.715 52.037 0.242 0.000 0.822 46 A CB 0.991 20.212 19.000 0.369 0.000 1.130 46 A HN 0.435 nan 8.150 nan 0.000 0.496 47 V N 3.575 123.620 119.914 0.219 0.000 2.328 47 V HA 0.322 4.442 4.120 -0.000 0.000 0.278 47 V C -0.252 175.898 176.094 0.093 0.000 1.021 47 V CA -0.382 62.021 62.300 0.172 0.000 0.838 47 V CB 1.019 32.990 31.823 0.247 0.000 0.999 47 V HN 0.599 nan 8.190 nan 0.000 0.447 48 V N 3.904 123.835 119.914 0.028 0.000 2.398 48 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 48 V C 0.074 176.177 176.094 0.015 0.000 1.026 48 V CA -0.623 61.698 62.300 0.035 0.000 0.868 48 V CB 1.872 33.747 31.823 0.086 0.000 0.982 48 V HN 0.830 nan 8.190 nan 0.000 0.443 49 D N 3.592 124.021 120.400 0.049 0.000 2.339 49 D HA 0.132 4.772 4.640 -0.000 0.000 0.256 49 D C 0.169 176.595 176.300 0.211 0.000 1.214 49 D CA 0.336 54.394 54.000 0.097 0.000 0.877 49 D CB 1.875 42.740 40.800 0.108 0.000 1.111 49 D HN 0.299 nan 8.370 nan 0.000 0.478 50 V N 4.918 124.966 119.914 0.223 0.000 3.276 50 V HA 0.057 4.177 4.120 -0.000 0.000 0.319 50 V C 0.316 176.663 176.094 0.422 0.000 1.427 50 V CA -0.330 62.181 62.300 0.351 0.000 1.102 50 V CB -0.212 31.671 31.823 0.100 0.000 1.020 50 V HN 0.477 nan 8.190 nan 0.000 0.456 51 N N 1.351 120.255 118.700 0.339 0.000 2.439 51 N HA 0.253 4.993 4.740 -0.000 0.000 0.249 51 N C -1.866 173.601 175.510 -0.071 0.000 1.003 51 N CA -1.821 51.309 53.050 0.134 0.000 0.942 51 N CB 2.160 40.694 38.487 0.080 0.000 1.115 51 N HN 0.032 nan 8.380 nan 0.000 0.505 52 P HA -0.098 nan 4.420 nan 0.000 0.218 52 P C 0.462 177.476 177.300 -0.476 0.000 1.146 52 P CA 1.439 63.887 63.100 -1.086 0.000 0.813 52 P CB 0.380 31.692 31.700 -0.647 0.000 0.778 53 K N -1.075 119.195 120.400 -0.216 0.000 2.418 53 K HA 0.083 4.403 4.320 -0.000 0.000 0.195 53 K C 1.045 177.626 176.600 -0.032 0.000 1.035 53 K CA 0.086 56.314 56.287 -0.098 0.000 1.003 53 K CB -0.066 32.398 32.500 -0.060 0.000 0.793 53 K HN 0.054 nan 8.250 nan 0.000 0.494 54 S N 0.942 116.645 115.700 0.004 0.000 2.580 54 S HA 0.026 4.496 4.470 -0.000 0.000 0.274 54 S C 0.788 175.444 174.600 0.094 0.000 1.329 54 S CA -0.361 57.878 58.200 0.064 0.000 1.036 54 S CB 0.942 64.207 63.200 0.107 0.000 0.919 54 S HN 0.163 nan 8.310 nan 0.000 0.515 55 E N 1.273 121.517 120.200 0.073 0.000 2.427 55 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 55 E C 0.805 177.457 176.600 0.086 0.000 1.028 55 E CA 0.977 57.420 56.400 0.072 0.000 0.864 55 E CB 0.046 29.773 29.700 0.045 0.000 0.813 55 E HN 0.814 nan 8.360 nan 0.000 0.514 56 T N -1.784 112.830 114.554 0.099 0.000 3.269 56 T HA 0.066 4.416 4.350 -0.000 0.000 0.269 56 T C -0.108 174.665 174.700 0.121 0.000 0.993 56 T CA -0.624 61.524 62.100 0.081 0.000 0.909 56 T CB -0.482 68.418 68.868 0.055 0.000 1.115 56 T HN 0.017 nan 8.240 nan 0.000 0.543 57 Y N 2.284 122.606 120.300 0.036 0.000 2.610 57 Y HA 0.334 4.884 4.550 0.000 0.000 0.332 57 Y C 1.150 177.069 175.900 0.031 0.000 1.201 57 Y CA 0.315 58.458 58.100 0.072 0.000 1.465 57 Y CB 0.204 38.720 38.460 0.093 0.000 1.283 57 Y HN 0.467 nan 8.280 nan 0.000 0.563 58 S N 2.435 117.845 115.700 -0.483 0.000 3.561 58 S HA -0.215 4.255 4.470 -0.000 0.000 0.318 58 S C -0.364 173.947 174.600 -0.481 0.000 1.181 58 S CA 1.292 59.033 58.200 -0.764 0.000 0.916 58 S CB -1.334 61.176 63.200 -1.149 0.000 0.966 58 S HN 0.783 nan 8.310 nan 0.000 0.550 59 K N 0.253 120.514 120.400 -0.232 0.000 2.318 59 K HA 0.594 4.914 4.320 -0.000 0.000 0.249 59 K C -0.186 176.354 176.600 -0.099 0.000 0.942 59 K CA -0.837 55.350 56.287 -0.167 0.000 0.808 59 K CB 1.298 33.748 32.500 -0.083 0.000 1.189 59 K HN 0.289 nan 8.250 nan 0.000 0.428 60 I N 3.201 123.714 120.570 -0.095 0.000 2.379 60 I HA -0.031 4.139 4.170 -0.000 0.000 0.290 60 I C 1.334 177.463 176.117 0.019 0.000 1.063 60 I CA -0.152 61.142 61.300 -0.011 0.000 1.351 60 I CB 0.878 38.882 38.000 0.006 0.000 1.410 60 I HN 0.473 nan 8.210 nan 0.000 0.505 61 V N 2.211 122.162 119.914 0.062 0.000 3.650 61 V HA 0.251 4.371 4.120 -0.000 0.000 0.271 61 V C 0.169 176.362 176.094 0.165 0.000 1.281 61 V CA 0.479 62.829 62.300 0.084 0.000 1.120 61 V CB -0.822 31.046 31.823 0.076 0.000 0.856 61 V HN 0.861 nan 8.190 nan 0.000 0.443 62 H N -0.046 119.048 119.070 0.039 0.000 3.060 62 H HA 0.592 5.148 4.556 -0.000 0.000 0.330 62 H C -1.498 173.866 175.328 0.059 0.000 1.305 62 H CA -0.752 55.319 56.048 0.038 0.000 1.209 62 H CB 1.721 31.514 29.762 0.052 0.000 1.913 62 H HN 0.201 nan 8.280 nan 0.000 0.534 63 K N 3.166 123.198 120.400 -0.612 0.000 2.507 63 K HA 0.414 4.734 4.320 -0.000 0.000 0.252 63 K C -1.189 175.126 176.600 -0.476 0.000 0.943 63 K CA -0.957 55.119 56.287 -0.352 0.000 0.808 63 K CB 2.640 34.899 32.500 -0.402 0.000 1.142 63 K HN 0.229 nan 8.250 nan 0.000 0.426 64 V N 3.604 123.430 119.914 -0.147 0.000 2.267 64 V HA 0.067 4.187 4.120 -0.000 0.000 0.254 64 V C 0.077 176.122 176.094 -0.081 0.000 1.144 64 V CA -0.368 61.877 62.300 -0.093 0.000 0.992 64 V CB -0.242 31.556 31.823 -0.041 0.000 1.199 64 V HN 0.685 nan 8.190 nan 0.000 0.493 65 E N 3.962 124.093 120.200 -0.116 0.000 2.324 65 E HA 0.302 4.652 4.350 -0.000 0.000 0.271 65 E C -0.365 176.171 176.600 -0.106 0.000 1.028 65 E CA -0.194 56.160 56.400 -0.077 0.000 0.890 65 E CB 0.921 30.548 29.700 -0.123 0.000 1.004 65 E HN 0.546 nan 8.360 nan 0.000 0.431 66 L N 5.509 126.661 121.223 -0.118 0.000 2.436 66 L HA 0.165 4.505 4.340 -0.000 0.000 0.265 66 L C -1.024 175.796 176.870 -0.084 0.000 1.168 66 L CA -1.462 53.253 54.840 -0.209 0.000 0.815 66 L CB 0.371 42.240 42.059 -0.315 0.000 1.109 66 L HN 0.520 nan 8.230 nan 0.000 0.462 67 P HA -0.051 nan 4.420 nan 0.000 0.233 67 P C -0.517 176.550 177.300 -0.388 0.000 1.167 67 P CA 1.055 64.017 63.100 -0.230 0.000 0.770 67 P CB 0.231 31.750 31.700 -0.301 0.000 0.837 68 Y N -1.016 119.349 120.300 0.110 0.000 2.602 68 Y HA 0.497 5.047 4.550 -0.000 0.000 0.342 68 Y C 0.881 176.827 175.900 0.078 0.000 1.029 68 Y CA -1.298 56.857 58.100 0.092 0.000 1.080 68 Y CB 1.300 39.825 38.460 0.108 0.000 1.284 68 Y HN -0.355 nan 8.280 nan 0.000 0.485 69 I N 1.262 121.975 120.570 0.238 0.000 2.676 69 I HA 0.234 4.404 4.170 -0.000 0.000 0.309 69 I C -0.368 175.827 176.117 0.130 0.000 0.990 69 I CA -0.725 60.665 61.300 0.150 0.000 1.168 69 I CB 0.950 39.010 38.000 0.101 0.000 1.343 69 I HN 0.719 nan 8.210 nan 0.000 0.482 70 N N 2.740 121.499 118.700 0.099 0.000 2.754 70 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 70 N C 0.357 175.893 175.510 0.042 0.000 1.093 70 N CA 0.675 53.762 53.050 0.061 0.000 0.699 70 N CB -1.022 37.496 38.487 0.052 0.000 1.016 70 N HN 0.675 nan 8.380 nan 0.000 0.552 71 D N 0.535 120.971 120.400 0.060 0.000 2.178 71 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 71 D C 0.635 176.927 176.300 -0.013 0.000 0.974 71 D CA 1.252 55.282 54.000 0.049 0.000 0.841 71 D CB 0.096 40.977 40.800 0.135 0.000 0.953 71 D HN 0.621 nan 8.370 nan 0.000 0.478 72 E N 0.200 120.371 120.200 -0.048 0.000 2.807 72 E HA -0.174 4.176 4.350 -0.000 0.000 0.169 72 E C -0.816 175.708 176.600 -0.127 0.000 1.548 72 E CA -0.087 56.239 56.400 -0.124 0.000 0.697 72 E CB -1.385 28.211 29.700 -0.175 0.000 1.106 72 E HN 0.209 nan 8.360 nan 0.000 0.382 73 L N 2.360 123.495 121.223 -0.146 0.000 2.461 73 L HA 0.226 4.566 4.340 -0.000 0.000 0.272 73 L C 1.257 178.021 176.870 -0.177 0.000 1.197 73 L CA 0.773 55.515 54.840 -0.164 0.000 0.836 73 L CB 0.585 42.491 42.059 -0.254 0.000 1.105 73 L HN 0.665 nan 8.230 nan 0.000 0.477 74 H N -0.228 118.647 119.070 -0.325 0.000 3.358 74 H HA 0.257 4.813 4.556 -0.000 0.000 0.125 74 H C -0.451 174.773 175.328 -0.172 0.000 1.179 74 H CA -0.205 55.492 56.048 -0.587 0.000 1.078 74 H CB 0.696 30.068 29.762 -0.650 0.000 0.957 74 H HN 0.558 nan 8.280 nan 0.000 0.237 75 H N -0.250 118.703 119.070 -0.196 0.000 2.621 75 H HA 0.490 5.046 4.556 0.000 0.000 0.360 75 H C -1.053 174.237 175.328 -0.064 0.000 1.163 75 H CA -0.241 55.670 56.048 -0.228 0.000 1.194 75 H CB 1.218 30.673 29.762 -0.511 0.000 1.649 75 H HN 0.283 nan 8.280 nan 0.000 0.532 76 F N -1.251 118.546 119.950 -0.255 0.000 2.741 76 F HA 0.809 5.336 4.527 -0.000 0.000 0.313 76 F C -0.414 175.185 175.800 -0.334 0.000 1.153 76 F CA -0.795 57.042 58.000 -0.272 0.000 0.931 76 F CB 1.000 39.842 39.000 -0.262 0.000 1.335 76 F HN 0.713 nan 8.300 nan 0.000 0.460 77 G N -0.882 107.753 108.800 -0.275 0.000 2.663 77 G HA2 0.479 4.439 3.960 -0.000 0.000 0.299 77 G HA3 0.479 4.439 3.960 -0.000 0.000 0.299 77 G C -2.529 172.242 174.900 -0.214 0.000 1.372 77 G CA -1.073 43.802 45.100 -0.376 0.000 0.781 77 G HN 0.748 nan 8.290 nan 0.000 0.491 78 W N 0.802 122.109 121.300 0.013 0.000 2.283 78 W HA 0.308 4.968 4.660 0.000 0.000 0.341 78 W C 1.823 178.445 176.519 0.173 0.000 1.206 78 W CA -0.457 56.953 57.345 0.108 0.000 1.294 78 W CB 1.092 30.631 29.460 0.130 0.000 1.154 78 W HN 0.651 nan 8.180 nan 0.000 0.613 79 N N 0.950 119.975 118.700 0.541 0.000 2.244 79 N HA -0.010 4.730 4.740 -0.000 0.000 0.183 79 N C 0.137 175.976 175.510 0.548 0.000 1.016 79 N CA 1.112 54.478 53.050 0.527 0.000 0.866 79 N CB -0.039 38.862 38.487 0.690 0.000 0.980 79 N HN 0.333 nan 8.380 nan 0.000 0.430 80 A N -0.623 122.488 122.820 0.485 0.000 2.572 80 A HA 0.676 4.996 4.320 -0.000 0.000 0.295 80 A C -0.503 177.218 177.584 0.230 0.000 1.072 80 A CA -0.333 51.904 52.037 0.334 0.000 0.691 80 A CB 1.188 20.358 19.000 0.285 0.000 1.291 80 A HN 0.622 nan 8.150 nan 0.000 0.404 81 c N -1.909 116.647 118.600 -0.074 0.000 3.214 81 c HA 0.726 5.296 4.570 -0.000 0.000 0.378 81 c C 1.617 175.263 174.090 -0.739 0.000 2.231 81 c CA 0.397 56.600 56.329 -0.209 0.000 1.192 81 c CB 0.573 43.099 42.510 0.028 0.000 2.621 81 c HN 0.873 nan 8.230 nan 0.000 0.433 82 S N 1.510 116.992 115.700 -0.364 0.000 2.420 82 S HA -0.180 4.290 4.470 -0.000 0.000 0.237 82 S C 1.927 176.374 174.600 -0.256 0.000 1.023 82 S CA 2.047 60.080 58.200 -0.278 0.000 0.991 82 S CB -0.643 62.593 63.200 0.060 0.000 0.792 82 S HN 1.104 nan 8.310 nan 0.000 0.488 83 S N 1.890 117.459 115.700 -0.217 0.000 2.469 83 S HA 0.007 4.477 4.470 -0.000 0.000 0.238 83 S C 1.830 176.333 174.600 -0.161 0.000 0.998 83 S CA 0.733 58.859 58.200 -0.124 0.000 0.957 83 S CB -0.463 62.721 63.200 -0.027 0.000 0.764 83 S HN 0.543 nan 8.310 nan 0.000 0.514 84 A N 1.518 124.127 122.820 -0.350 0.000 2.121 84 A HA 0.262 4.582 4.320 -0.000 0.000 0.218 84 A C 2.040 179.559 177.584 -0.109 0.000 1.154 84 A CA 0.803 52.666 52.037 -0.289 0.000 0.679 84 A CB -0.641 18.041 19.000 -0.529 0.000 0.795 84 A HN 0.590 nan 8.150 nan 0.000 0.458 85 L N -0.380 120.806 121.223 -0.062 0.000 2.599 85 L HA 0.004 4.344 4.340 -0.000 0.000 0.230 85 L C 0.450 177.464 176.870 0.240 0.000 1.141 85 L CA -0.637 54.272 54.840 0.116 0.000 0.877 85 L CB -0.566 41.594 42.059 0.169 0.000 1.009 85 L HN 0.305 nan 8.230 nan 0.000 0.447 86 c N 0.682 119.357 118.600 0.126 0.000 2.689 86 c HA 0.073 4.643 4.570 -0.000 0.000 0.409 86 c C -0.137 174.006 174.090 0.088 0.000 1.293 86 c CA -0.919 55.455 56.329 0.074 0.000 2.136 86 c CB 0.744 43.222 42.510 -0.053 0.000 2.719 86 c HN 0.185 nan 8.230 nan 0.000 0.644 87 P HA -0.147 nan 4.420 nan 0.000 0.216 87 P C 1.029 178.358 177.300 0.048 0.000 1.154 87 P CA 1.572 64.716 63.100 0.075 0.000 0.865 87 P CB -0.083 31.645 31.700 0.047 0.000 0.789 88 N N -1.090 117.623 118.700 0.022 0.000 2.314 88 N HA 0.042 4.782 4.740 -0.000 0.000 0.200 88 N C 0.661 176.191 175.510 0.032 0.000 1.135 88 N CA 0.119 53.184 53.050 0.026 0.000 0.835 88 N CB -0.791 37.703 38.487 0.012 0.000 0.989 88 N HN -0.079 nan 8.380 nan 0.000 0.478 89 G N 0.810 109.627 108.800 0.028 0.000 2.340 89 G HA2 0.044 4.004 3.960 -0.000 0.000 0.245 89 G HA3 0.044 4.004 3.960 -0.000 0.000 0.245 89 G C -0.064 174.858 174.900 0.038 0.000 1.294 89 G CA -0.355 44.755 45.100 0.018 0.000 0.896 89 G HN 0.196 nan 8.290 nan 0.000 0.522 90 K N 2.796 123.213 120.400 0.029 0.000 2.319 90 K HA 0.164 4.484 4.320 -0.000 0.000 0.265 90 K C -1.860 174.783 176.600 0.072 0.000 1.000 90 K CA -0.865 55.461 56.287 0.064 0.000 0.943 90 K CB 0.843 33.379 32.500 0.060 0.000 0.950 90 K HN 0.402 nan 8.250 nan 0.000 0.485 91 P HA 0.089 nan 4.420 nan 0.000 0.282 91 P C -0.915 176.493 177.300 0.180 0.000 1.249 91 P CA -0.274 62.906 63.100 0.132 0.000 0.806 91 P CB 0.568 32.331 31.700 0.106 0.000 0.984 92 N N -0.199 118.586 118.700 0.142 0.000 2.725 92 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 92 N C 0.131 175.747 175.510 0.177 0.000 1.103 92 N CA 1.031 54.170 53.050 0.148 0.000 0.707 92 N CB -1.910 36.661 38.487 0.141 0.000 1.043 92 N HN 0.585 nan 8.380 nan 0.000 0.553 93 I N -1.958 118.698 120.570 0.142 0.000 2.525 93 I HA 0.602 4.772 4.170 -0.000 0.000 0.301 93 I C 0.407 176.656 176.117 0.219 0.000 0.992 93 I CA -0.811 60.561 61.300 0.121 0.000 1.162 93 I CB 1.846 39.780 38.000 -0.110 0.000 1.332 93 I HN 0.056 nan 8.210 nan 0.000 0.458 94 E N 4.502 124.829 120.200 0.212 0.000 2.393 94 E HA 0.390 4.740 4.350 -0.000 0.000 0.273 94 E C -1.065 175.634 176.600 0.164 0.000 0.918 94 E CA -1.187 55.259 56.400 0.077 0.000 0.773 94 E CB 1.995 31.651 29.700 -0.073 0.000 1.275 94 E HN 0.658 nan 8.360 nan 0.000 0.451 95 R N 1.846 122.357 120.500 0.018 0.000 2.459 95 R HA 0.080 4.420 4.340 -0.000 0.000 0.301 95 R C 0.494 176.748 176.300 -0.078 0.000 1.286 95 R CA 0.381 56.480 56.100 -0.002 0.000 1.046 95 R CB 0.058 30.182 30.300 -0.294 0.000 1.071 95 R HN 0.759 nan 8.270 nan 0.000 0.512 96 R N 2.988 123.545 120.500 0.096 0.000 2.444 96 R HA 0.148 4.488 4.340 -0.000 0.000 0.201 96 R C -0.624 175.563 176.300 -0.188 0.000 0.861 96 R CA 0.056 56.061 56.100 -0.157 0.000 1.034 96 R CB 0.450 30.452 30.300 -0.496 0.000 1.347 96 R HN 0.314 nan 8.270 nan 0.000 0.659 97 F N 1.736 121.875 119.950 0.316 0.000 2.443 97 F HA 0.448 4.975 4.527 0.000 0.000 0.335 97 F C -0.178 175.656 175.800 0.055 0.000 1.104 97 F CA -0.964 57.106 58.000 0.115 0.000 1.013 97 F CB 1.530 40.466 39.000 -0.107 0.000 1.136 97 F HN -0.171 nan 8.300 nan 0.000 0.470 98 L N 4.557 125.777 121.223 -0.005 0.000 2.305 98 L HA 0.361 4.701 4.340 -0.000 0.000 0.281 98 L C -0.489 176.329 176.870 -0.086 0.000 1.085 98 L CA -0.592 54.118 54.840 -0.217 0.000 0.813 98 L CB 0.778 42.598 42.059 -0.399 0.000 1.157 98 L HN 0.424 nan 8.230 nan 0.000 0.436 99 I N 4.998 125.541 120.570 -0.045 0.000 2.306 99 I HA 0.221 4.391 4.170 -0.000 0.000 0.288 99 I C -0.107 176.010 176.117 0.001 0.000 1.036 99 I CA -0.338 60.936 61.300 -0.044 0.000 1.221 99 I CB 1.233 39.224 38.000 -0.015 0.000 1.385 99 I HN 0.174 nan 8.210 nan 0.000 0.472 100 V N 9.413 129.322 119.914 -0.009 0.000 2.313 100 V HA 0.385 4.505 4.120 -0.000 0.000 0.278 100 V C -2.107 174.024 176.094 0.061 0.000 1.017 100 V CA -1.282 61.019 62.300 0.001 0.000 0.823 100 V CB 1.630 33.376 31.823 -0.127 0.000 1.010 100 V HN 0.554 nan 8.190 nan 0.000 0.443 101 P HA 0.412 nan 4.420 nan 0.000 0.287 101 P C -0.140 177.150 177.300 -0.018 0.000 1.279 101 P CA -0.430 62.655 63.100 -0.025 0.000 0.867 101 P CB 2.186 33.852 31.700 -0.058 0.000 1.127 102 G N 1.509 110.287 108.800 -0.037 0.000 2.329 102 G HA2 0.273 4.233 3.960 -0.000 0.000 0.309 102 G HA3 0.273 4.233 3.960 -0.000 0.000 0.309 102 G C 0.623 175.486 174.900 -0.061 0.000 1.110 102 G CA -0.416 44.666 45.100 -0.029 0.000 0.923 102 G HN 0.487 nan 8.290 nan 0.000 0.430 103 L N 2.589 123.763 121.223 -0.081 0.000 2.275 103 L HA 0.109 4.449 4.340 -0.000 0.000 0.215 103 L C 2.467 179.330 176.870 -0.012 0.000 1.119 103 L CA 1.572 56.362 54.840 -0.084 0.000 0.790 103 L CB -0.140 41.817 42.059 -0.170 0.000 0.919 103 L HN 0.583 nan 8.230 nan 0.000 0.443 104 R N -1.619 118.873 120.500 -0.013 0.000 2.103 104 R HA 0.063 4.403 4.340 -0.000 0.000 0.212 104 R C 2.355 178.647 176.300 -0.012 0.000 1.107 104 R CA 0.976 57.086 56.100 0.016 0.000 1.025 104 R CB -0.077 30.231 30.300 0.013 0.000 0.929 104 R HN 0.531 nan 8.270 nan 0.000 0.456 105 S N -0.433 115.246 115.700 -0.035 0.000 2.436 105 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 105 S C 0.955 175.499 174.600 -0.093 0.000 1.014 105 S CA 0.727 58.886 58.200 -0.068 0.000 0.950 105 S CB 0.333 63.480 63.200 -0.087 0.000 0.784 105 S HN 0.189 nan 8.310 nan 0.000 0.504 106 S N -0.041 115.608 115.700 -0.086 0.000 3.018 106 S HA -0.185 4.285 4.470 -0.000 0.000 0.274 106 S C 0.304 174.822 174.600 -0.136 0.000 1.300 106 S CA 0.931 59.076 58.200 -0.092 0.000 1.179 106 S CB -1.600 61.556 63.200 -0.074 0.000 1.427 106 S HN 0.921 nan 8.310 nan 0.000 0.668 107 R N 1.012 121.400 120.500 -0.186 0.000 2.582 107 R HA 0.619 4.959 4.340 -0.000 0.000 0.271 107 R C -0.452 175.658 176.300 -0.317 0.000 1.078 107 R CA -0.114 55.804 56.100 -0.302 0.000 1.127 107 R CB 0.393 30.434 30.300 -0.432 0.000 1.038 107 R HN 0.418 nan 8.270 nan 0.000 0.500 108 I N 3.885 124.235 120.570 -0.367 0.000 2.447 108 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 108 I C -1.156 174.756 176.117 -0.341 0.000 1.023 108 I CA -0.834 60.306 61.300 -0.267 0.000 1.083 108 I CB 1.603 39.516 38.000 -0.146 0.000 1.245 108 I HN 0.592 nan 8.210 nan 0.000 0.434 109 Y N 5.809 126.059 120.300 -0.084 0.000 2.361 109 Y HA 0.509 5.059 4.550 -0.000 0.000 0.332 109 Y C 0.085 175.902 175.900 -0.139 0.000 1.101 109 Y CA -0.958 57.090 58.100 -0.087 0.000 1.137 109 Y CB 1.548 39.959 38.460 -0.082 0.000 1.207 109 Y HN 0.251 nan 8.280 nan 0.000 0.463 110 I N 5.230 125.796 120.570 -0.006 0.000 2.354 110 I HA 0.315 4.485 4.170 -0.000 0.000 0.286 110 I C -0.559 175.541 176.117 -0.027 0.000 1.007 110 I CA -0.848 60.345 61.300 -0.179 0.000 1.167 110 I CB 0.671 38.406 38.000 -0.443 0.000 1.320 110 I HN 0.548 nan 8.210 nan 0.000 0.458 111 I N 4.846 125.421 120.570 0.009 0.000 2.355 111 I HA 0.220 4.390 4.170 -0.000 0.000 0.288 111 I C 0.086 176.274 176.117 0.119 0.000 0.999 111 I CA -0.610 60.709 61.300 0.033 0.000 1.163 111 I CB 1.693 39.632 38.000 -0.100 0.000 1.316 111 I HN 0.387 nan 8.210 nan 0.000 0.454 112 D N 4.522 125.031 120.400 0.182 0.000 2.348 112 D HA 0.074 4.714 4.640 -0.000 0.000 0.253 112 D C 1.089 177.355 176.300 -0.057 0.000 1.161 112 D CA -0.005 54.026 54.000 0.051 0.000 0.876 112 D CB 1.366 42.254 40.800 0.147 0.000 1.160 112 D HN 0.652 nan 8.370 nan 0.000 0.459 113 T N 0.226 114.713 114.554 -0.112 0.000 3.122 113 T HA 0.213 4.563 4.350 -0.000 0.000 0.250 113 T C 0.632 175.327 174.700 -0.009 0.000 1.067 113 T CA -0.083 62.005 62.100 -0.019 0.000 0.966 113 T CB 0.206 69.130 68.868 0.095 0.000 1.002 113 T HN 0.172 nan 8.240 nan 0.000 0.542 114 K N 1.822 122.177 120.400 -0.075 0.000 2.267 114 K HA 0.415 4.735 4.320 -0.000 0.000 0.246 114 K C -2.043 174.541 176.600 -0.027 0.000 0.954 114 K CA -2.318 53.937 56.287 -0.053 0.000 0.824 114 K CB 2.054 34.498 32.500 -0.093 0.000 1.167 114 K HN -0.189 nan 8.250 nan 0.000 0.431 115 P HA -0.051 nan 4.420 nan 0.000 0.245 115 P C -0.716 176.583 177.300 -0.001 0.000 1.206 115 P CA 0.687 63.781 63.100 -0.009 0.000 0.781 115 P CB 0.198 31.896 31.700 -0.004 0.000 0.994 116 N N 0.905 119.606 118.700 0.001 0.000 2.564 116 N HA 0.221 4.961 4.740 -0.000 0.000 0.248 116 N C -1.989 173.542 175.510 0.036 0.000 0.986 116 N CA -2.077 50.978 53.050 0.007 0.000 0.921 116 N CB 1.685 40.161 38.487 -0.017 0.000 1.136 116 N HN -0.225 nan 8.380 nan 0.000 0.509 117 P HA -0.097 nan 4.420 nan 0.000 0.219 117 P C 0.660 178.086 177.300 0.211 0.000 1.146 117 P CA 1.035 64.245 63.100 0.185 0.000 0.808 117 P CB 0.236 32.050 31.700 0.189 0.000 0.779 118 R N -0.552 120.007 120.500 0.099 0.000 2.276 118 R HA 0.048 4.388 4.340 -0.000 0.000 0.203 118 R C 0.936 177.234 176.300 -0.003 0.000 1.017 118 R CA 0.589 56.732 56.100 0.071 0.000 1.010 118 R CB -0.048 30.270 30.300 0.031 0.000 0.900 118 R HN 0.255 nan 8.270 nan 0.000 0.469 119 E N 0.806 120.957 120.200 -0.081 0.000 3.386 119 E HA 0.220 4.570 4.350 -0.000 0.000 0.236 119 E C -2.617 173.898 176.600 -0.141 0.000 1.227 119 E CA -2.177 54.013 56.400 -0.349 0.000 0.970 119 E CB 1.011 30.442 29.700 -0.447 0.000 1.343 119 E HN -0.080 nan 8.360 nan 0.000 0.397 120 P HA 0.120 nan 4.420 nan 0.000 0.272 120 P C -1.076 176.247 177.300 0.040 0.000 1.223 120 P CA -0.123 62.987 63.100 0.018 0.000 0.784 120 P CB 0.741 32.427 31.700 -0.022 0.000 0.923 121 K N 1.513 121.932 120.400 0.031 0.000 2.422 121 K HA 0.475 4.795 4.320 -0.000 0.000 0.251 121 K C -0.463 176.169 176.600 0.054 0.000 0.933 121 K CA -0.772 55.545 56.287 0.051 0.000 0.798 121 K CB 1.846 34.377 32.500 0.051 0.000 1.238 121 K HN 0.359 nan 8.250 nan 0.000 0.428 122 I N 4.448 125.044 120.570 0.043 0.000 2.517 122 I HA -0.024 4.146 4.170 -0.000 0.000 0.285 122 I C 1.059 177.226 176.117 0.084 0.000 1.106 122 I CA 0.194 61.529 61.300 0.058 0.000 1.402 122 I CB 0.221 38.256 38.000 0.057 0.000 1.399 122 I HN 0.624 nan 8.210 nan 0.000 0.535 123 I N 3.068 123.697 120.570 0.098 0.000 4.139 123 I HA 0.380 4.550 4.170 -0.000 0.000 0.335 123 I C 0.335 176.498 176.117 0.077 0.000 1.327 123 I CA 0.135 61.498 61.300 0.104 0.000 1.112 123 I CB 0.032 38.131 38.000 0.166 0.000 1.058 123 I HN 0.446 nan 8.210 nan 0.000 0.396 124 K N 0.595 121.029 120.400 0.056 0.000 2.572 124 K HA 0.682 5.002 4.320 -0.000 0.000 0.263 124 K C -1.992 174.629 176.600 0.034 0.000 0.932 124 K CA -0.634 55.677 56.287 0.039 0.000 0.838 124 K CB 2.660 35.172 32.500 0.019 0.000 1.366 124 K HN -0.118 nan 8.250 nan 0.000 0.425 125 V N 4.926 124.855 119.914 0.024 0.000 2.588 125 V HA 0.491 4.611 4.120 -0.000 0.000 0.304 125 V C -0.469 175.579 176.094 -0.076 0.000 1.042 125 V CA -0.760 61.515 62.300 -0.041 0.000 0.877 125 V CB 1.688 33.522 31.823 0.018 0.000 0.996 125 V HN 0.644 nan 8.190 nan 0.000 0.425 126 I N 4.249 124.733 120.570 -0.143 0.000 2.330 126 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 126 I C 0.374 176.388 176.117 -0.171 0.000 1.025 126 I CA -0.520 60.711 61.300 -0.115 0.000 1.197 126 I CB 1.008 38.951 38.000 -0.096 0.000 1.358 126 I HN 0.548 nan 8.210 nan 0.000 0.467 127 E N 7.290 127.405 120.200 -0.141 0.000 2.404 127 E HA 0.053 4.403 4.350 -0.000 0.000 0.261 127 E C -1.590 174.910 176.600 -0.167 0.000 1.074 127 E CA -1.590 54.702 56.400 -0.180 0.000 0.917 127 E CB 0.437 30.058 29.700 -0.132 0.000 0.965 127 E HN 0.316 nan 8.360 nan 0.000 0.433 128 P HA -0.188 nan 4.420 nan 0.000 0.216 128 P C 0.821 178.056 177.300 -0.107 0.000 1.154 128 P CA 1.381 64.391 63.100 -0.151 0.000 0.865 128 P CB 0.350 31.950 31.700 -0.166 0.000 0.789 129 E N -0.700 119.440 120.200 -0.101 0.000 2.208 129 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 129 E C 1.936 178.496 176.600 -0.067 0.000 0.988 129 E CA 0.913 57.268 56.400 -0.075 0.000 0.828 129 E CB -0.473 29.188 29.700 -0.066 0.000 0.763 129 E HN 0.353 nan 8.360 nan 0.000 0.478 130 E N 0.651 120.808 120.200 -0.071 0.000 2.112 130 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 130 E C 1.996 178.559 176.600 -0.062 0.000 0.979 130 E CA 0.519 56.882 56.400 -0.060 0.000 0.814 130 E CB -0.031 29.635 29.700 -0.056 0.000 0.762 130 E HN -0.024 nan 8.360 nan 0.000 0.460 131 V N 1.071 120.943 119.914 -0.069 0.000 2.295 131 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 131 V C 2.142 178.204 176.094 -0.053 0.000 1.049 131 V CA 2.232 64.496 62.300 -0.059 0.000 1.024 131 V CB -0.398 31.386 31.823 -0.066 0.000 0.648 131 V HN 0.260 nan 8.190 nan 0.000 0.447 132 K N 0.022 120.388 120.400 -0.057 0.000 2.097 132 K HA -0.207 4.113 4.320 -0.000 0.000 0.205 132 K C 2.246 178.802 176.600 -0.074 0.000 1.050 132 K CA 1.469 57.722 56.287 -0.057 0.000 0.938 132 K CB -0.206 32.263 32.500 -0.053 0.000 0.718 132 K HN 0.373 nan 8.250 nan 0.000 0.442 133 K N 1.146 121.506 120.400 -0.068 0.000 2.026 133 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 133 K C 1.925 178.478 176.600 -0.078 0.000 1.048 133 K CA 1.313 57.559 56.287 -0.068 0.000 0.929 133 K CB 0.098 32.564 32.500 -0.056 0.000 0.713 133 K HN -0.071 nan 8.250 nan 0.000 0.439 134 V N 0.861 120.730 119.914 -0.075 0.000 2.407 134 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 134 V C 2.307 178.336 176.094 -0.109 0.000 1.041 134 V CA 1.999 64.251 62.300 -0.079 0.000 1.040 134 V CB 0.054 31.840 31.823 -0.062 0.000 0.671 134 V HN 0.568 nan 8.190 nan 0.000 0.455 135 S N -0.532 115.096 115.700 -0.121 0.000 2.483 135 S HA 0.278 4.748 4.470 -0.000 0.000 0.221 135 S C 1.733 176.098 174.600 -0.391 0.000 1.030 135 S CA 0.845 58.928 58.200 -0.195 0.000 0.925 135 S CB 0.723 63.883 63.200 -0.067 0.000 0.795 135 S HN 1.190 nan 8.310 nan 0.000 0.511 136 G N 0.205 108.845 108.800 -0.267 0.000 2.148 136 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.254 136 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.254 136 G C -0.254 174.484 174.900 -0.271 0.000 0.981 136 G CA 0.580 45.506 45.100 -0.290 0.000 0.670 136 G HN 0.534 nan 8.290 nan 0.000 0.528 137 Y N 0.582 120.835 120.300 -0.079 0.000 2.549 137 Y HA 0.756 5.306 4.550 -0.000 0.000 0.339 137 Y C 0.637 176.486 175.900 -0.085 0.000 1.053 137 Y CA -1.277 56.770 58.100 -0.088 0.000 1.105 137 Y CB 2.266 40.669 38.460 -0.095 0.000 1.258 137 Y HN 0.604 nan 8.280 nan 0.000 0.478 138 S N 0.517 116.277 115.700 0.101 0.000 2.618 138 S HA 0.800 5.270 4.470 -0.000 0.000 0.277 138 S C -1.325 173.260 174.600 -0.025 0.000 1.138 138 S CA -1.177 57.030 58.200 0.012 0.000 0.844 138 S CB 2.117 65.314 63.200 -0.006 0.000 1.127 138 S HN 0.621 nan 8.310 nan 0.000 0.474 139 R N -0.341 120.138 120.500 -0.036 0.000 2.823 139 R HA -0.075 4.265 4.340 -0.000 0.000 0.294 139 R C -1.503 174.758 176.300 -0.065 0.000 0.952 139 R CA 0.199 56.274 56.100 -0.042 0.000 0.695 139 R CB -2.319 27.961 30.300 -0.033 0.000 1.795 139 R HN 0.568 nan 8.270 nan 0.000 0.468 140 L N 1.731 122.912 121.223 -0.070 0.000 2.331 140 L HA 0.285 4.625 4.340 -0.000 0.000 0.278 140 L C 1.593 178.407 176.870 -0.094 0.000 1.106 140 L CA 0.394 55.185 54.840 -0.081 0.000 0.824 140 L CB 1.042 43.055 42.059 -0.076 0.000 1.142 140 L HN 0.510 nan 8.230 nan 0.000 0.443 141 H N 0.889 119.823 119.070 -0.228 0.000 3.466 141 H HA 0.320 4.876 4.556 -0.000 0.000 0.213 141 H C -0.036 175.154 175.328 -0.229 0.000 1.290 141 H CA 0.283 56.137 56.048 -0.323 0.000 1.639 141 H CB 0.463 29.927 29.762 -0.497 0.000 1.500 141 H HN 0.553 nan 8.280 nan 0.000 0.504 142 T N 2.050 116.535 114.554 -0.114 0.000 2.884 142 T HA 0.431 4.781 4.350 -0.000 0.000 0.298 142 T C -0.785 173.811 174.700 -0.174 0.000 0.998 142 T CA -0.364 61.615 62.100 -0.201 0.000 1.124 142 T CB 1.153 69.893 68.868 -0.212 0.000 0.931 142 T HN 0.151 nan 8.240 nan 0.000 0.531 143 V N 4.652 124.331 119.914 -0.392 0.000 2.487 143 V HA 0.411 4.531 4.120 -0.000 0.000 0.298 143 V C -0.565 175.199 176.094 -0.551 0.000 1.028 143 V CA -0.821 61.316 62.300 -0.270 0.000 0.860 143 V CB 1.482 33.203 31.823 -0.170 0.000 0.991 143 V HN 0.827 nan 8.190 nan 0.000 0.427 144 H N 2.046 121.029 119.070 -0.145 0.000 2.679 144 H HA 0.393 4.949 4.556 -0.000 0.000 0.360 144 H C -0.584 174.834 175.328 0.150 0.000 1.105 144 H CA -0.625 55.256 56.048 -0.278 0.000 1.196 144 H CB 1.895 31.108 29.762 -0.916 0.000 1.636 144 H HN 0.860 nan 8.280 nan 0.000 0.531 145 c N 2.162 120.987 118.600 0.375 0.000 2.349 145 c HA 0.767 5.337 4.570 -0.000 0.000 0.348 145 c C 1.243 175.673 174.090 0.566 0.000 1.223 145 c CA -0.837 55.760 56.329 0.448 0.000 1.746 145 c CB -0.689 42.045 42.510 0.373 0.000 2.360 145 c HN 0.798 nan 8.230 nan 0.000 0.533 146 G N 3.373 112.516 108.800 0.572 0.000 2.521 146 G HA2 0.653 4.613 3.960 -0.000 0.000 0.323 146 G HA3 0.653 4.613 3.960 -0.000 0.000 0.323 146 G C -2.019 173.032 174.900 0.253 0.000 1.211 146 G CA -1.272 44.002 45.100 0.290 0.000 0.979 146 G HN 0.373 nan 8.290 nan 0.000 0.490 147 P HA -0.022 nan 4.420 nan 0.000 0.216 147 P C 1.117 178.540 177.300 0.205 0.000 1.153 147 P CA 1.391 64.530 63.100 0.065 0.000 0.844 147 P CB 0.270 31.939 31.700 -0.051 0.000 0.787 148 D N -1.395 119.130 120.400 0.209 0.000 2.301 148 D HA 0.224 4.864 4.640 -0.000 0.000 0.206 148 D C 0.778 177.191 176.300 0.187 0.000 0.979 148 D CA 0.378 54.513 54.000 0.225 0.000 0.874 148 D CB 0.031 40.925 40.800 0.156 0.000 0.968 148 D HN 0.116 nan 8.370 nan 0.000 0.510 149 A N -0.535 122.306 122.820 0.035 0.000 2.467 149 A HA 0.582 4.902 4.320 -0.000 0.000 0.301 149 A C -1.708 175.693 177.584 -0.306 0.000 1.126 149 A CA -0.856 50.903 52.037 -0.463 0.000 0.632 149 A CB 0.337 19.150 19.000 -0.311 0.000 1.331 149 A HN 0.051 nan 8.150 nan 0.000 0.482 150 I N 0.912 121.309 120.570 -0.287 0.000 2.336 150 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 150 I C -1.365 174.804 176.117 0.086 0.000 0.991 150 I CA -0.349 60.986 61.300 0.058 0.000 1.227 150 I CB 1.109 39.139 38.000 0.050 0.000 1.366 150 I HN 0.527 nan 8.210 nan 0.000 0.466 151 Y N 6.518 126.905 120.300 0.145 0.000 2.360 151 Y HA 0.651 5.201 4.550 -0.000 0.000 0.337 151 Y C -0.014 175.947 175.900 0.101 0.000 1.039 151 Y CA -0.907 57.242 58.100 0.082 0.000 1.109 151 Y CB 1.417 39.966 38.460 0.148 0.000 1.201 151 Y HN 0.293 nan 8.280 nan 0.000 0.458 152 I N 2.545 123.142 120.570 0.044 0.000 2.534 152 I HA 0.324 4.494 4.170 -0.000 0.000 0.288 152 I C -0.498 175.540 176.117 -0.130 0.000 1.077 152 I CA -0.868 60.447 61.300 0.024 0.000 1.051 152 I CB 2.133 40.123 38.000 -0.017 0.000 1.234 152 I HN 0.607 nan 8.210 nan 0.000 0.425 153 S N 4.580 120.244 115.700 -0.060 0.000 2.632 153 S HA 0.865 5.335 4.470 -0.000 0.000 0.271 153 S C -0.276 174.198 174.600 -0.210 0.000 1.260 153 S CA -0.547 57.525 58.200 -0.213 0.000 1.010 153 S CB 1.996 65.165 63.200 -0.051 0.000 0.965 153 S HN 0.791 nan 8.310 nan 0.000 0.534 154 A N 1.434 124.046 122.820 -0.346 0.000 2.422 154 A HA 0.669 4.989 4.320 -0.000 0.000 0.302 154 A C 0.291 177.690 177.584 -0.308 0.000 1.041 154 A CA -0.758 51.098 52.037 -0.302 0.000 0.708 154 A CB 0.889 19.694 19.000 -0.325 0.000 1.257 154 A HN 0.661 nan 8.150 nan 0.000 0.414 155 L N 1.446 122.558 121.223 -0.186 0.000 2.201 155 L HA 0.218 4.558 4.340 -0.000 0.000 0.212 155 L C 1.379 178.146 176.870 -0.172 0.000 1.105 155 L CA 2.130 56.881 54.840 -0.147 0.000 0.775 155 L CB -0.813 41.196 42.059 -0.083 0.000 0.913 155 L HN 0.985 nan 8.230 nan 0.000 0.440 156 G N -2.319 106.392 108.800 -0.149 0.000 2.682 156 G HA2 0.368 4.328 3.960 -0.000 0.000 0.303 156 G HA3 0.368 4.328 3.960 -0.000 0.000 0.303 156 G C -1.062 173.848 174.900 0.016 0.000 1.341 156 G CA -0.318 44.712 45.100 -0.118 0.000 0.784 156 G HN 0.166 nan 8.290 nan 0.000 0.497 157 N N -0.474 118.232 118.700 0.009 0.000 2.366 157 N HA 0.146 4.886 4.740 -0.000 0.000 0.277 157 N C 1.270 176.787 175.510 0.013 0.000 1.275 157 N CA 0.087 53.168 53.050 0.052 0.000 0.964 157 N CB 0.355 38.835 38.487 -0.012 0.000 1.167 157 N HN 0.613 nan 8.380 nan 0.000 0.568 158 E N -0.527 119.665 120.200 -0.013 0.000 2.267 158 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 158 E C 0.276 176.862 176.600 -0.022 0.000 0.998 158 E CA 1.359 57.745 56.400 -0.023 0.000 0.830 158 E CB -0.468 29.208 29.700 -0.040 0.000 0.751 158 E HN 0.801 nan 8.360 nan 0.000 0.491 159 E N 0.055 120.242 120.200 -0.021 0.000 2.479 159 E HA 0.150 4.500 4.350 -0.000 0.000 0.193 159 E C 0.801 177.390 176.600 -0.019 0.000 1.049 159 E CA 0.321 56.710 56.400 -0.018 0.000 0.870 159 E CB 0.323 30.014 29.700 -0.014 0.000 0.944 159 E HN 0.512 nan 8.360 nan 0.000 0.492 160 G N 1.253 110.038 108.800 -0.025 0.000 2.175 160 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.244 160 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.244 160 G C 0.407 175.279 174.900 -0.047 0.000 0.982 160 G CA 0.226 45.306 45.100 -0.035 0.000 0.641 160 G HN 0.134 nan 8.290 nan 0.000 0.527 161 E N -0.021 120.157 120.200 -0.037 0.000 3.388 161 E HA 0.691 5.041 4.350 -0.000 0.000 0.271 161 E C 1.004 177.538 176.600 -0.111 0.000 0.808 161 E CA 0.235 56.620 56.400 -0.025 0.000 1.710 161 E CB 0.131 29.851 29.700 0.034 0.000 1.831 161 E HN 0.593 nan 8.360 nan 0.000 0.541 162 G N 0.039 108.727 108.800 -0.188 0.000 3.042 162 G HA2 0.572 4.532 3.960 -0.000 0.000 0.278 162 G HA3 0.572 4.532 3.960 -0.000 0.000 0.278 162 G C -2.715 171.894 174.900 -0.484 0.000 1.371 162 G CA -1.230 43.454 45.100 -0.693 0.000 1.009 162 G HN 0.117 nan 8.290 nan 0.000 0.523 163 P HA 0.338 nan 4.420 nan 0.000 0.274 163 P C 0.380 177.537 177.300 -0.237 0.000 1.231 163 P CA 0.052 62.794 63.100 -0.597 0.000 0.790 163 P CB 1.287 32.882 31.700 -0.174 0.000 0.951 164 G N 0.015 108.628 108.800 -0.311 0.000 2.568 164 G HA2 0.702 4.662 3.960 -0.000 0.000 0.293 164 G HA3 0.702 4.662 3.960 -0.000 0.000 0.293 164 G C -0.257 174.350 174.900 -0.489 0.000 1.347 164 G CA -0.397 44.496 45.100 -0.344 0.000 1.039 164 G HN 0.737 nan 8.290 nan 0.000 0.523 165 G N -1.753 106.490 108.800 -0.928 0.000 2.399 165 G HA2 0.393 4.353 3.960 -0.000 0.000 0.256 165 G HA3 0.393 4.353 3.960 -0.000 0.000 0.256 165 G C -1.705 172.732 174.900 -0.772 0.000 1.236 165 G CA -0.712 43.951 45.100 -0.729 0.000 0.914 165 G HN 0.739 nan 8.290 nan 0.000 0.482 166 I N 1.364 121.670 120.570 -0.440 0.000 2.498 166 I HA 0.560 4.730 4.170 -0.000 0.000 0.290 166 I C -0.140 175.967 176.117 -0.016 0.000 1.032 166 I CA -0.821 60.254 61.300 -0.374 0.000 1.073 166 I CB 1.846 39.462 38.000 -0.640 0.000 1.251 166 I HN 0.694 nan 8.210 nan 0.000 0.426 167 L N 3.457 124.657 121.223 -0.039 0.000 2.304 167 L HA 0.840 5.180 4.340 -0.000 0.000 0.268 167 L C -0.824 175.978 176.870 -0.114 0.000 1.010 167 L CA -0.731 54.135 54.840 0.043 0.000 0.813 167 L CB 1.636 43.757 42.059 0.104 0.000 1.315 167 L HN 0.499 nan 8.230 nan 0.000 0.445 168 M N 1.616 121.131 119.600 -0.143 0.000 2.602 168 M HA 0.613 5.093 4.480 -0.000 0.000 0.312 168 M C -1.200 175.004 176.300 -0.161 0.000 1.181 168 M CA -0.354 54.779 55.300 -0.277 0.000 0.910 168 M CB 2.535 34.896 32.600 -0.397 0.000 1.723 168 M HN 0.478 nan 8.290 nan 0.000 0.459 169 L N 0.680 121.809 121.223 -0.156 0.000 2.362 169 L HA 0.469 4.809 4.340 -0.000 0.000 0.271 169 L C -0.792 176.010 176.870 -0.113 0.000 1.002 169 L CA -0.881 53.914 54.840 -0.075 0.000 0.818 169 L CB 2.142 44.206 42.059 0.008 0.000 1.298 169 L HN 0.649 nan 8.230 nan 0.000 0.420 170 D N 0.318 120.672 120.400 -0.076 0.000 2.424 170 D HA -0.025 4.615 4.640 -0.000 0.000 0.244 170 D C 1.208 177.406 176.300 -0.170 0.000 1.134 170 D CA 0.035 53.977 54.000 -0.098 0.000 0.881 170 D CB 0.732 41.507 40.800 -0.042 0.000 1.191 170 D HN 0.390 nan 8.370 nan 0.000 0.445 171 H N 2.957 121.867 119.070 -0.266 0.000 2.489 171 H HA -0.125 4.431 4.556 0.000 0.000 0.293 171 H C 0.676 175.493 175.328 -0.851 0.000 1.066 171 H CA 1.347 57.105 56.048 -0.485 0.000 1.305 171 H CB 0.198 29.572 29.762 -0.647 0.000 1.386 171 H HN 0.657 nan 8.280 nan 0.000 0.551 172 Y N -0.838 119.305 120.300 -0.261 0.000 2.464 172 Y HA -0.038 4.512 4.550 -0.000 0.000 0.288 172 Y C 2.743 178.268 175.900 -0.624 0.000 1.133 172 Y CA 0.721 58.579 58.100 -0.403 0.000 1.223 172 Y CB 0.186 38.544 38.460 -0.170 0.000 1.187 172 Y HN 0.107 nan 8.280 nan 0.000 0.539 173 S N -1.140 114.390 115.700 -0.283 0.000 2.486 173 S HA -0.001 4.469 4.470 -0.000 0.000 0.220 173 S C 0.726 175.231 174.600 -0.157 0.000 1.011 173 S CA 0.152 58.231 58.200 -0.202 0.000 0.921 173 S CB -0.785 62.385 63.200 -0.051 0.000 0.785 173 S HN 0.505 nan 8.310 nan 0.000 0.517 174 F N 0.729 120.655 119.950 -0.040 0.000 2.914 174 F HA -0.162 4.365 4.527 -0.000 0.000 0.304 174 F C 0.259 176.020 175.800 -0.065 0.000 0.712 174 F CA 0.507 58.462 58.000 -0.076 0.000 1.211 174 F CB -1.738 37.187 39.000 -0.125 0.000 1.515 174 F HN 0.227 nan 8.300 nan 0.000 0.350 175 E N 1.425 121.664 120.200 0.065 0.000 2.343 175 E HA 0.257 4.607 4.350 -0.000 0.000 0.269 175 E C -2.126 174.475 176.600 0.000 0.000 1.047 175 E CA -1.721 54.695 56.400 0.027 0.000 0.874 175 E CB 0.541 30.244 29.700 0.006 0.000 1.033 175 E HN -0.106 nan 8.360 nan 0.000 0.409 176 P HA 0.048 nan 4.420 nan 0.000 0.268 176 P C 0.303 177.579 177.300 -0.040 0.000 1.204 176 P CA 0.241 63.322 63.100 -0.032 0.000 0.768 176 P CB 0.587 32.265 31.700 -0.037 0.000 0.842 177 L N 1.632 122.823 121.223 -0.053 0.000 2.269 177 L HA 0.398 4.738 4.340 -0.000 0.000 0.200 177 L C 1.341 178.177 176.870 -0.056 0.000 1.069 177 L CA 1.069 55.877 54.840 -0.053 0.000 0.804 177 L CB -0.511 41.509 42.059 -0.065 0.000 0.987 177 L HN 0.667 nan 8.230 nan 0.000 0.468 178 G N -0.749 108.015 108.800 -0.059 0.000 2.350 178 G HA2 0.010 3.970 3.960 -0.000 0.000 0.282 178 G HA3 0.010 3.970 3.960 -0.000 0.000 0.282 178 G C -1.458 173.417 174.900 -0.043 0.000 1.314 178 G CA -0.916 44.143 45.100 -0.068 0.000 0.915 178 G HN -0.151 nan 8.290 nan 0.000 0.499 179 K N -0.575 119.782 120.400 -0.071 0.000 2.382 179 K HA 0.171 4.491 4.320 -0.000 0.000 0.275 179 K C 0.577 177.215 176.600 0.064 0.000 1.009 179 K CA 0.042 56.334 56.287 0.007 0.000 0.970 179 K CB 1.307 33.743 32.500 -0.105 0.000 0.934 179 K HN 0.534 nan 8.250 nan 0.000 0.479 180 W N 3.003 124.268 121.300 -0.059 0.000 2.523 180 W HA -0.021 4.639 4.660 -0.000 0.000 0.278 180 W C -0.207 176.277 176.519 -0.058 0.000 1.236 180 W CA 0.412 57.700 57.345 -0.095 0.000 1.306 180 W CB 0.363 29.742 29.460 -0.136 0.000 1.101 180 W HN 0.513 nan 8.180 nan 0.000 0.577 181 E N 1.099 121.204 120.200 -0.159 0.000 2.376 181 E HA -0.019 4.331 4.350 -0.000 0.000 0.266 181 E C 1.053 177.523 176.600 -0.216 0.000 1.009 181 E CA 0.280 56.503 56.400 -0.295 0.000 0.902 181 E CB 0.727 30.461 29.700 0.057 0.000 0.972 181 E HN 0.039 nan 8.360 nan 0.000 0.439 182 I N 1.235 121.660 120.570 -0.241 0.000 3.445 182 I HA 0.061 4.231 4.170 -0.000 0.000 0.288 182 I C 0.118 176.202 176.117 -0.055 0.000 1.198 182 I CA 0.680 61.895 61.300 -0.142 0.000 1.417 182 I CB 0.145 38.048 38.000 -0.161 0.000 1.205 182 I HN 0.453 nan 8.210 nan 0.000 0.448 183 D N 1.284 121.678 120.400 -0.011 0.000 2.336 183 D HA 0.161 4.801 4.640 -0.000 0.000 0.248 183 D C 0.888 177.223 176.300 0.059 0.000 1.326 183 D CA -0.291 53.718 54.000 0.015 0.000 0.973 183 D CB 1.064 41.860 40.800 -0.007 0.000 1.255 183 D HN 0.166 nan 8.370 nan 0.000 0.558 184 R N 2.731 123.279 120.500 0.080 0.000 2.310 184 R HA 0.323 4.663 4.340 -0.000 0.000 0.202 184 R C 1.206 177.421 176.300 -0.141 0.000 0.933 184 R CA 0.404 56.536 56.100 0.054 0.000 1.054 184 R CB -0.170 30.260 30.300 0.218 0.000 0.985 184 R HN 0.399 nan 8.270 nan 0.000 0.489 185 G N 2.700 111.442 108.800 -0.096 0.000 2.634 185 G HA2 -0.433 3.526 3.960 -0.000 0.000 0.309 185 G HA3 -0.433 3.526 3.960 -0.000 0.000 0.309 185 G C 0.053 174.925 174.900 -0.046 0.000 1.265 185 G CA 0.716 45.764 45.100 -0.087 0.000 0.998 185 G HN 0.640 nan 8.290 nan 0.000 0.551 186 D N 0.690 121.067 120.400 -0.039 0.000 2.427 186 D HA 0.156 4.796 4.640 -0.000 0.000 0.224 186 D C 0.939 177.259 176.300 0.033 0.000 1.157 186 D CA 0.430 54.435 54.000 0.008 0.000 0.828 186 D CB -0.068 40.738 40.800 0.009 0.000 0.974 186 D HN 0.616 nan 8.370 nan 0.000 0.498 187 Q N 0.259 120.022 119.800 -0.060 0.000 2.311 187 Q HA -0.019 4.321 4.340 -0.000 0.000 0.272 187 Q C -0.969 175.058 176.000 0.045 0.000 1.012 187 Q CA -0.013 55.681 55.803 -0.182 0.000 0.891 187 Q CB 0.852 29.289 28.738 -0.501 0.000 1.201 187 Q HN 0.423 nan 8.270 nan 0.000 0.391 188 Y N 4.037 124.300 120.300 -0.062 0.000 2.820 188 Y HA 0.192 4.742 4.550 -0.000 0.000 0.261 188 Y C -0.360 175.526 175.900 -0.023 0.000 1.123 188 Y CA -0.174 57.913 58.100 -0.021 0.000 1.217 188 Y CB 0.487 38.938 38.460 -0.015 0.000 1.432 188 Y HN 0.532 nan 8.280 nan 0.000 0.461 189 L N 1.455 122.767 121.223 0.147 0.000 2.456 189 L HA 0.654 4.994 4.340 -0.000 0.000 0.257 189 L C 0.049 176.925 176.870 0.010 0.000 1.162 189 L CA 0.133 55.006 54.840 0.055 0.000 0.808 189 L CB 1.014 43.149 42.059 0.127 0.000 1.136 189 L HN 0.341 nan 8.230 nan 0.000 0.466 190 A N 0.518 123.339 122.820 0.003 0.000 2.581 190 A HA 0.653 4.973 4.320 -0.000 0.000 0.290 190 A C -0.942 176.700 177.584 0.097 0.000 1.119 190 A CA 0.029 52.068 52.037 0.003 0.000 0.670 190 A CB 0.955 19.872 19.000 -0.138 0.000 1.280 190 A HN 0.714 nan 8.150 nan 0.000 0.425 191 Y N -0.637 119.591 120.300 -0.119 0.000 3.078 191 Y HA 0.281 4.831 4.550 -0.000 0.000 0.146 191 Y C -0.555 175.198 175.900 -0.245 0.000 0.993 191 Y CA 0.920 58.866 58.100 -0.256 0.000 1.845 191 Y CB -0.020 38.303 38.460 -0.227 0.000 1.319 191 Y HN 0.815 nan 8.280 nan 0.000 0.262 192 D N 0.181 120.560 120.400 -0.034 0.000 2.533 192 D HA 0.549 5.189 4.640 -0.000 0.000 0.247 192 D C -1.428 174.955 176.300 0.138 0.000 1.056 192 D CA -0.029 53.963 54.000 -0.014 0.000 1.054 192 D CB 2.078 42.921 40.800 0.072 0.000 1.400 192 D HN 0.149 nan 8.370 nan 0.000 0.533 193 F N -1.365 118.512 119.950 -0.122 0.000 2.744 193 F HA 0.674 5.201 4.527 -0.000 0.000 0.311 193 F C -1.981 173.717 175.800 -0.170 0.000 1.144 193 F CA -0.966 56.932 58.000 -0.170 0.000 0.938 193 F CB 0.784 39.609 39.000 -0.291 0.000 1.292 193 F HN 0.394 nan 8.300 nan 0.000 0.444 194 W N 1.530 122.532 121.300 -0.497 0.000 2.798 194 W HA 0.659 5.319 4.660 -0.000 0.000 0.434 194 W C -2.376 173.868 176.519 -0.459 0.000 1.055 194 W CA -1.101 55.681 57.345 -0.937 0.000 1.205 194 W CB 1.410 30.432 29.460 -0.731 0.000 1.460 194 W HN 0.928 nan 8.180 nan 0.000 0.609 195 W N 0.918 122.235 121.300 0.028 0.000 2.937 195 W HA 0.479 5.139 4.660 -0.000 0.000 0.360 195 W C -1.448 174.980 176.519 -0.151 0.000 1.215 195 W CA -1.402 55.910 57.345 -0.055 0.000 1.183 195 W CB 0.129 29.554 29.460 -0.059 0.000 1.458 195 W HN 0.258 nan 8.180 nan 0.000 0.574 196 N N 1.715 120.599 118.700 0.306 0.000 2.573 196 N HA 0.257 4.997 4.740 -0.000 0.000 0.262 196 N C 0.208 175.762 175.510 0.074 0.000 1.029 196 N CA -0.328 52.822 53.050 0.168 0.000 0.882 196 N CB 1.144 39.766 38.487 0.223 0.000 1.204 196 N HN 0.686 nan 8.380 nan 0.000 0.519 197 L N 3.390 124.577 121.223 -0.060 0.000 2.017 197 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 197 L C -0.636 176.160 176.870 -0.122 0.000 1.073 197 L CA 1.429 56.143 54.840 -0.210 0.000 0.745 197 L CB -1.263 40.600 42.059 -0.327 0.000 0.894 197 L HN 0.421 nan 8.230 nan 0.000 0.432 198 P HA -0.102 nan 4.420 nan 0.000 0.218 198 P C 0.900 178.180 177.300 -0.033 0.000 1.149 198 P CA 1.174 64.225 63.100 -0.083 0.000 0.817 198 P CB -0.011 31.629 31.700 -0.101 0.000 0.785 199 N N -0.398 118.305 118.700 0.005 0.000 2.398 199 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 199 N C -0.193 175.358 175.510 0.069 0.000 1.122 199 N CA 0.354 53.423 53.050 0.032 0.000 0.866 199 N CB -0.170 38.353 38.487 0.061 0.000 0.970 199 N HN 0.238 nan 8.380 nan 0.000 0.462 200 E N 0.210 120.444 120.200 0.056 0.000 2.297 200 E HA -0.172 4.178 4.350 -0.000 0.000 0.228 200 E C -0.524 176.186 176.600 0.182 0.000 1.213 200 E CA 0.159 56.610 56.400 0.084 0.000 0.712 200 E CB -1.772 27.973 29.700 0.075 0.000 1.202 200 E HN 0.174 nan 8.360 nan 0.000 0.376 201 V N -0.879 119.175 119.914 0.233 0.000 2.735 201 V HA 0.765 4.885 4.120 -0.000 0.000 0.310 201 V C -0.690 175.590 176.094 0.309 0.000 1.061 201 V CA -0.967 61.528 62.300 0.324 0.000 0.913 201 V CB 2.148 34.228 31.823 0.428 0.000 1.005 201 V HN 0.257 nan 8.190 nan 0.000 0.428 202 L N 6.605 128.025 121.223 0.327 0.000 2.346 202 L HA 0.924 5.264 4.340 -0.000 0.000 0.274 202 L C -0.735 176.239 176.870 0.172 0.000 1.007 202 L CA -0.652 54.322 54.840 0.225 0.000 0.818 202 L CB 2.057 44.138 42.059 0.036 0.000 1.284 202 L HN 0.878 nan 8.230 nan 0.000 0.424 203 V N 1.152 121.061 119.914 -0.009 0.000 2.680 203 V HA 0.906 5.026 4.120 -0.000 0.000 0.309 203 V C -0.375 175.665 176.094 -0.090 0.000 1.052 203 V CA -0.208 61.961 62.300 -0.217 0.000 0.908 203 V CB 1.365 32.760 31.823 -0.712 0.000 1.001 203 V HN 0.861 nan 8.190 nan 0.000 0.431 204 S N 2.247 117.942 115.700 -0.008 0.000 2.569 204 S HA 0.904 5.374 4.470 -0.000 0.000 0.280 204 S C -0.196 174.445 174.600 0.069 0.000 1.111 204 S CA -0.019 58.232 58.200 0.085 0.000 0.887 204 S CB 1.801 65.103 63.200 0.170 0.000 1.095 204 S HN 1.778 nan 8.310 nan 0.000 0.476 205 S N 0.981 116.735 115.700 0.089 0.000 2.721 205 S HA 0.798 5.268 4.470 -0.000 0.000 0.296 205 S C -1.000 173.685 174.600 0.142 0.000 1.093 205 S CA -0.922 57.324 58.200 0.078 0.000 0.959 205 S CB 0.674 63.914 63.200 0.067 0.000 1.301 205 S HN 0.861 nan 8.310 nan 0.000 0.550 206 E N -0.864 119.400 120.200 0.108 0.000 2.291 206 E HA 0.270 4.620 4.350 -0.000 0.000 0.276 206 E C -1.316 175.381 176.600 0.161 0.000 0.896 206 E CA -0.587 55.897 56.400 0.140 0.000 0.774 206 E CB 1.454 31.231 29.700 0.128 0.000 1.227 206 E HN 0.665 nan 8.360 nan 0.000 0.413 207 W N 3.234 124.502 121.300 -0.053 0.000 4.242 207 W HA 0.685 5.345 4.660 0.000 0.000 0.209 207 W C -0.704 175.774 176.519 -0.069 0.000 2.764 207 W CA 0.846 58.131 57.345 -0.100 0.000 1.990 207 W CB 0.129 29.466 29.460 -0.205 0.000 1.829 207 W HN 0.575 nan 8.180 nan 0.000 0.469 208 A N 0.162 122.871 122.820 -0.185 0.000 2.566 208 A HA 0.503 4.823 4.320 -0.000 0.000 0.290 208 A C -0.994 176.363 177.584 -0.378 0.000 1.071 208 A CA -0.207 51.524 52.037 -0.511 0.000 0.658 208 A CB 0.135 18.401 19.000 -1.222 0.000 1.285 208 A HN 0.730 nan 8.150 nan 0.000 0.427 209 V N -1.527 118.206 119.914 -0.303 0.000 3.133 209 V HA 0.448 4.568 4.120 -0.000 0.000 0.305 209 V C -1.731 174.215 176.094 -0.247 0.000 1.084 209 V CA -0.832 61.338 62.300 -0.218 0.000 1.089 209 V CB 0.318 32.060 31.823 -0.135 0.000 1.073 209 V HN 0.655 nan 8.190 nan 0.000 0.477 210 P HA -0.125 nan 4.420 nan 0.000 0.216 210 P C 1.214 178.448 177.300 -0.109 0.000 1.157 210 P CA 1.854 64.872 63.100 -0.137 0.000 0.880 210 P CB -0.087 31.568 31.700 -0.074 0.000 0.791 211 N N -1.767 116.882 118.700 -0.084 0.000 2.519 211 N HA -0.071 4.668 4.740 -0.000 0.000 0.186 211 N C 1.381 176.859 175.510 -0.052 0.000 1.062 211 N CA 1.175 54.195 53.050 -0.050 0.000 0.910 211 N CB -0.731 37.731 38.487 -0.041 0.000 0.958 211 N HN 0.237 nan 8.380 nan 0.000 0.445 212 T N 0.314 114.793 114.554 -0.126 0.000 2.983 212 T HA 0.090 4.440 4.350 -0.000 0.000 0.250 212 T C 1.946 176.632 174.700 -0.022 0.000 1.037 212 T CA 0.353 62.389 62.100 -0.106 0.000 1.142 212 T CB 0.228 68.895 68.868 -0.335 0.000 0.876 212 T HN 0.322 nan 8.240 nan 0.000 0.455 213 I N 0.278 120.735 120.570 -0.188 0.000 2.867 213 I HA 0.264 4.434 4.170 -0.000 0.000 0.265 213 I C 1.967 178.105 176.117 0.034 0.000 1.162 213 I CA 0.992 62.218 61.300 -0.123 0.000 1.471 213 I CB -0.525 36.952 38.000 -0.872 0.000 1.123 213 I HN 0.022 nan 8.210 nan 0.000 0.440 214 E N 1.323 121.517 120.200 -0.009 0.000 2.130 214 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 214 E C 0.823 177.596 176.600 0.288 0.000 0.998 214 E CA 1.596 58.104 56.400 0.180 0.000 0.806 214 E CB -0.312 29.478 29.700 0.150 0.000 0.738 214 E HN 0.596 nan 8.360 nan 0.000 0.459 215 D N -0.299 120.218 120.400 0.195 0.000 2.319 215 D HA 0.162 4.802 4.640 -0.000 0.000 0.230 215 D C 0.627 177.018 176.300 0.152 0.000 1.094 215 D CA 0.680 54.781 54.000 0.169 0.000 0.856 215 D CB 0.709 41.570 40.800 0.102 0.000 0.915 215 D HN 0.215 nan 8.370 nan 0.000 0.517 216 G N 0.360 109.291 108.800 0.218 0.000 2.479 216 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 216 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 216 G C -1.135 173.593 174.900 -0.286 0.000 1.295 216 G CA -0.937 44.153 45.100 -0.016 0.000 0.922 216 G HN 0.167 nan 8.290 nan 0.000 0.582 217 L N 0.475 121.224 121.223 -0.791 0.000 2.281 217 L HA 0.561 4.901 4.340 -0.000 0.000 0.285 217 L C 0.134 176.760 176.870 -0.408 0.000 1.074 217 L CA -0.335 54.054 54.840 -0.752 0.000 0.817 217 L CB 0.488 41.877 42.059 -1.117 0.000 1.168 217 L HN 0.569 nan 8.230 nan 0.000 0.434 218 K N 5.210 125.411 120.400 -0.332 0.000 2.449 218 K HA 0.168 4.487 4.320 -0.000 0.000 0.257 218 K C 0.621 177.087 176.600 -0.224 0.000 0.989 218 K CA -0.805 55.253 56.287 -0.383 0.000 0.916 218 K CB 1.829 33.840 32.500 -0.815 0.000 1.136 218 K HN 0.473 nan 8.250 nan 0.000 0.439 219 L N 2.775 123.917 121.223 -0.136 0.000 2.197 219 L HA -0.272 4.068 4.340 -0.000 0.000 0.215 219 L C 2.366 179.253 176.870 0.029 0.000 1.095 219 L CA 1.796 56.614 54.840 -0.037 0.000 0.764 219 L CB -0.563 41.518 42.059 0.037 0.000 0.897 219 L HN 0.691 nan 8.230 nan 0.000 0.436 220 E N -1.695 118.518 120.200 0.022 0.000 2.347 220 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 220 E C 1.731 178.465 176.600 0.224 0.000 1.008 220 E CA 1.147 57.606 56.400 0.099 0.000 0.852 220 E CB -0.564 29.188 29.700 0.086 0.000 0.783 220 E HN 0.644 nan 8.360 nan 0.000 0.505 221 H N 0.518 119.643 119.070 0.091 0.000 2.482 221 H HA 0.159 4.715 4.556 -0.000 0.000 0.286 221 H C 2.308 177.791 175.328 0.258 0.000 1.017 221 H CA 0.200 56.341 56.048 0.156 0.000 1.322 221 H CB 0.332 30.227 29.762 0.223 0.000 1.426 221 H HN 0.044 nan 8.280 nan 0.000 0.546 222 L N 1.135 122.549 121.223 0.318 0.000 2.010 222 L HA -0.319 4.021 4.340 -0.000 0.000 0.219 222 L C 2.637 179.635 176.870 0.214 0.000 1.077 222 L CA 1.823 56.793 54.840 0.216 0.000 0.773 222 L CB -0.354 41.719 42.059 0.023 0.000 0.892 222 L HN 0.257 nan 8.230 nan 0.000 0.436 223 K N -0.393 120.093 120.400 0.142 0.000 2.032 223 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 223 K C 1.331 177.984 176.600 0.088 0.000 1.048 223 K CA 2.041 58.388 56.287 0.101 0.000 0.927 223 K CB 0.039 32.584 32.500 0.074 0.000 0.712 223 K HN 0.352 nan 8.250 nan 0.000 0.441 224 D N -0.793 119.655 120.400 0.080 0.000 2.389 224 D HA 0.039 4.679 4.640 -0.000 0.000 0.206 224 D C 1.217 177.514 176.300 -0.004 0.000 1.055 224 D CA 0.344 54.359 54.000 0.025 0.000 0.856 224 D CB 0.441 41.237 40.800 -0.006 0.000 0.957 224 D HN 0.255 nan 8.370 nan 0.000 0.509 225 R N -0.633 119.884 120.500 0.027 0.000 2.404 225 R HA 0.169 4.509 4.340 -0.000 0.000 0.237 225 R C -0.105 176.056 176.300 -0.231 0.000 0.907 225 R CA -0.096 55.933 56.100 -0.118 0.000 1.063 225 R CB 0.771 30.928 30.300 -0.239 0.000 1.134 225 R HN 0.095 nan 8.270 nan 0.000 0.529 226 Y N 0.030 120.339 120.300 0.014 0.000 2.446 226 Y HA 0.523 5.073 4.550 -0.000 0.000 0.338 226 Y C 1.002 176.924 175.900 0.036 0.000 1.055 226 Y CA -0.813 57.306 58.100 0.032 0.000 1.101 226 Y CB 1.757 40.261 38.460 0.073 0.000 1.221 226 Y HN -0.068 nan 8.280 nan 0.000 0.460 227 G N 0.269 109.175 108.800 0.176 0.000 2.511 227 G HA2 0.390 4.350 3.960 -0.000 0.000 0.316 227 G HA3 0.390 4.350 3.960 -0.000 0.000 0.316 227 G C -0.371 174.567 174.900 0.064 0.000 1.210 227 G CA -0.866 44.295 45.100 0.101 0.000 0.969 227 G HN 0.924 nan 8.290 nan 0.000 0.492 228 N N -1.519 117.171 118.700 -0.016 0.000 2.361 228 N HA 0.152 4.892 4.740 -0.000 0.000 0.253 228 N C -0.299 175.095 175.510 -0.194 0.000 1.413 228 N CA -0.554 52.437 53.050 -0.098 0.000 0.821 228 N CB 0.771 39.203 38.487 -0.093 0.000 1.380 228 N HN 0.284 nan 8.380 nan 0.000 0.493 229 R N 0.793 121.177 120.500 -0.193 0.000 2.778 229 R HA 0.564 4.904 4.340 -0.000 0.000 0.277 229 R C -1.109 174.939 176.300 -0.419 0.000 0.977 229 R CA -0.754 55.140 56.100 -0.343 0.000 0.950 229 R CB 2.525 32.571 30.300 -0.423 0.000 1.165 229 R HN 0.220 nan 8.270 nan 0.000 0.474 230 I N 1.532 121.768 120.570 -0.557 0.000 2.433 230 I HA 0.348 4.518 4.170 -0.000 0.000 0.292 230 I C -0.790 174.764 176.117 -0.938 0.000 1.001 230 I CA -0.681 60.234 61.300 -0.641 0.000 1.119 230 I CB 1.058 38.653 38.000 -0.675 0.000 1.289 230 I HN 0.588 nan 8.210 nan 0.000 0.438 231 H N 7.099 125.799 119.070 -0.617 0.000 2.457 231 H HA 0.361 4.917 4.556 -0.000 0.000 0.335 231 H C -1.408 173.478 175.328 -0.738 0.000 1.115 231 H CA -0.299 55.407 56.048 -0.570 0.000 1.219 231 H CB 1.537 31.166 29.762 -0.220 0.000 1.471 231 H HN 0.414 nan 8.280 nan 0.000 0.491 232 F N 2.079 121.894 119.950 -0.226 0.000 2.427 232 F HA 0.247 4.774 4.527 -0.000 0.000 0.346 232 F C -0.497 175.279 175.800 -0.040 0.000 1.120 232 F CA -0.728 57.138 58.000 -0.223 0.000 1.033 232 F CB 0.935 39.610 39.000 -0.542 0.000 1.126 232 F HN 0.416 nan 8.300 nan 0.000 0.462 233 W N 1.459 122.871 121.300 0.187 0.000 2.799 233 W HA 0.338 4.998 4.660 -0.000 0.000 0.349 233 W C -0.550 176.144 176.519 0.292 0.000 1.100 233 W CA -0.951 56.557 57.345 0.272 0.000 1.174 233 W CB 0.690 30.410 29.460 0.433 0.000 1.427 233 W HN 0.239 nan 8.180 nan 0.000 0.547 234 D N 2.371 123.081 120.400 0.516 0.000 2.365 234 D HA 0.057 4.697 4.640 -0.000 0.000 0.237 234 D C 1.044 177.604 176.300 0.433 0.000 1.190 234 D CA 0.102 54.322 54.000 0.366 0.000 0.867 234 D CB 1.043 41.989 40.800 0.244 0.000 1.050 234 D HN 0.471 nan 8.370 nan 0.000 0.491 235 L N 4.232 125.707 121.223 0.419 0.000 2.042 235 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 235 L C 2.399 179.511 176.870 0.404 0.000 1.076 235 L CA 1.239 56.364 54.840 0.475 0.000 0.749 235 L CB -0.033 42.170 42.059 0.240 0.000 0.893 235 L HN 0.464 nan 8.230 nan 0.000 0.432 236 R N -0.190 120.453 120.500 0.238 0.000 2.057 236 R HA -0.137 4.203 4.340 -0.000 0.000 0.229 236 R C 1.947 178.317 176.300 0.116 0.000 1.136 236 R CA 0.981 57.178 56.100 0.161 0.000 0.952 236 R CB 0.057 30.421 30.300 0.106 0.000 0.848 236 R HN 0.140 nan 8.270 nan 0.000 0.430 237 K N 0.882 121.342 120.400 0.101 0.000 2.459 237 K HA 0.019 4.339 4.320 -0.000 0.000 0.193 237 K C 0.097 176.670 176.600 -0.044 0.000 1.030 237 K CA 0.269 56.578 56.287 0.038 0.000 1.026 237 K CB 0.025 32.557 32.500 0.054 0.000 0.809 237 K HN 0.242 nan 8.250 nan 0.000 0.504 238 R N 0.746 121.198 120.500 -0.079 0.000 3.333 238 R HA -0.196 4.144 4.340 -0.000 0.000 0.256 238 R C -0.171 175.975 176.300 -0.258 0.000 1.010 238 R CA 0.739 56.508 56.100 -0.553 0.000 0.680 238 R CB -1.755 28.045 30.300 -0.834 0.000 1.102 238 R HN 0.151 nan 8.270 nan 0.000 0.440 239 K N 0.613 121.079 120.400 0.110 0.000 2.378 239 K HA 0.352 4.672 4.320 -0.000 0.000 0.252 239 K C -0.508 176.230 176.600 0.230 0.000 0.931 239 K CA -1.032 55.356 56.287 0.169 0.000 0.794 239 K CB 1.319 33.859 32.500 0.068 0.000 1.181 239 K HN -0.053 nan 8.250 nan 0.000 0.425 240 R N 5.051 125.439 120.500 -0.188 0.000 2.296 240 R HA 0.132 4.472 4.340 -0.000 0.000 0.323 240 R C 0.772 176.921 176.300 -0.251 0.000 1.067 240 R CA 0.116 55.757 56.100 -0.764 0.000 0.946 240 R CB -0.069 29.458 30.300 -1.288 0.000 0.991 240 R HN 0.844 nan 8.270 nan 0.000 0.448 241 I N -0.115 120.411 120.570 -0.074 0.000 3.526 241 I HA 0.269 4.439 4.170 -0.000 0.000 0.294 241 I C 0.213 176.449 176.117 0.198 0.000 1.229 241 I CA 0.050 61.405 61.300 0.092 0.000 1.408 241 I CB 0.108 38.226 38.000 0.196 0.000 1.127 241 I HN 0.467 nan 8.210 nan 0.000 0.439 242 H N 0.713 119.817 119.070 0.057 0.000 3.003 242 H HA 0.652 5.208 4.556 -0.000 0.000 0.327 242 H C -1.421 173.977 175.328 0.118 0.000 1.353 242 H CA -0.552 55.572 56.048 0.127 0.000 1.142 242 H CB 1.852 31.760 29.762 0.243 0.000 1.864 242 H HN 0.209 nan 8.280 nan 0.000 0.529 243 S N 2.472 117.834 115.700 -0.563 0.000 2.556 243 S HA 0.730 5.200 4.470 -0.000 0.000 0.271 243 S C -1.972 172.284 174.600 -0.573 0.000 1.135 243 S CA -0.929 56.963 58.200 -0.514 0.000 0.858 243 S CB 1.378 64.289 63.200 -0.481 0.000 1.114 243 S HN 0.536 nan 8.310 nan 0.000 0.468 244 L N 1.556 122.569 121.223 -0.349 0.000 2.401 244 L HA 0.600 4.940 4.340 -0.000 0.000 0.266 244 L C -0.453 176.271 176.870 -0.243 0.000 0.991 244 L CA -0.697 54.031 54.840 -0.186 0.000 0.818 244 L CB 2.719 44.814 42.059 0.059 0.000 1.321 244 L HN 0.759 nan 8.230 nan 0.000 0.413 245 T N 3.301 117.739 114.554 -0.193 0.000 2.767 245 T HA 0.421 4.771 4.350 -0.000 0.000 0.288 245 T C 0.345 174.837 174.700 -0.346 0.000 0.963 245 T CA -0.323 61.638 62.100 -0.232 0.000 1.019 245 T CB 0.616 69.397 68.868 -0.145 0.000 0.923 245 T HN 0.318 nan 8.240 nan 0.000 0.468 246 L N 3.493 124.379 121.223 -0.563 0.000 2.648 246 L HA 0.457 4.797 4.340 -0.000 0.000 0.238 246 L C 1.044 177.329 176.870 -0.976 0.000 1.316 246 L CA -0.486 53.592 54.840 -1.269 0.000 1.241 246 L CB -0.796 40.419 42.059 -1.406 0.000 1.499 246 L HN 0.963 nan 8.230 nan 0.000 0.411 247 G N 0.190 108.758 108.800 -0.386 0.000 3.436 247 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.685 247 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.685 247 G C 0.294 175.196 174.900 0.003 0.000 1.039 247 G CA -0.601 44.529 45.100 0.050 0.000 0.879 247 G HN 0.583 nan 8.290 nan 0.000 0.478 248 E N 0.555 120.779 120.200 0.039 0.000 2.171 248 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 248 E C 2.257 178.877 176.600 0.034 0.000 0.997 248 E CA 1.512 57.926 56.400 0.024 0.000 0.810 248 E CB 0.155 29.878 29.700 0.038 0.000 0.738 248 E HN 0.772 nan 8.360 nan 0.000 0.467 249 E N 0.859 121.096 120.200 0.061 0.000 2.479 249 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 249 E C -0.024 176.613 176.600 0.063 0.000 1.049 249 E CA 0.062 56.499 56.400 0.063 0.000 0.870 249 E CB 0.061 29.805 29.700 0.074 0.000 0.944 249 E HN 0.069 nan 8.360 nan 0.000 0.492 250 N N 1.552 120.287 118.700 0.058 0.000 2.508 250 N HA 0.265 5.005 4.740 -0.000 0.000 0.285 250 N C -0.188 175.340 175.510 0.029 0.000 1.144 250 N CA -0.295 52.788 53.050 0.055 0.000 0.978 250 N CB 1.069 39.599 38.487 0.071 0.000 1.180 250 N HN -0.002 nan 8.380 nan 0.000 0.484 251 R N 0.980 121.504 120.500 0.041 0.000 2.725 251 R HA 0.457 4.797 4.340 -0.000 0.000 0.277 251 R C -0.353 175.994 176.300 0.078 0.000 0.987 251 R CA -0.644 55.496 56.100 0.067 0.000 0.901 251 R CB 1.242 31.582 30.300 0.067 0.000 1.207 251 R HN 0.741 nan 8.270 nan 0.000 0.463 252 M N 0.875 120.561 119.600 0.145 0.000 4.017 252 M HA -0.164 4.316 4.480 -0.000 0.000 0.157 252 M C -0.890 175.398 176.300 -0.020 0.000 1.527 252 M CA 0.324 55.712 55.300 0.147 0.000 1.088 252 M CB -0.891 31.801 32.600 0.153 0.000 1.344 252 M HN 0.773 nan 8.290 nan 0.000 0.227 253 A N 4.476 127.269 122.820 -0.044 0.000 2.478 253 A HA 0.691 5.011 4.320 -0.000 0.000 0.327 253 A C 0.440 177.937 177.584 -0.144 0.000 1.431 253 A CA -0.632 51.353 52.037 -0.086 0.000 1.014 253 A CB 0.416 19.360 19.000 -0.094 0.000 1.143 253 A HN 0.786 nan 8.150 nan 0.000 0.532 254 L N 0.858 121.957 121.223 -0.206 0.000 2.497 254 L HA 0.246 4.586 4.340 -0.000 0.000 0.192 254 L C 0.549 177.480 176.870 0.102 0.000 1.323 254 L CA -0.563 54.085 54.840 -0.320 0.000 2.901 254 L CB -0.496 41.250 42.059 -0.521 0.000 2.761 254 L HN 0.484 nan 8.230 nan 0.000 1.096 255 E N 2.442 122.736 120.200 0.156 0.000 2.415 255 E HA 0.149 4.499 4.350 -0.000 0.000 0.260 255 E C -0.740 176.000 176.600 0.233 0.000 1.016 255 E CA 0.438 56.971 56.400 0.221 0.000 0.924 255 E CB 0.454 30.273 29.700 0.199 0.000 0.961 255 E HN 0.214 nan 8.360 nan 0.000 0.459 256 L N 4.532 125.899 121.223 0.241 0.000 2.272 256 L HA 0.320 4.660 4.340 -0.000 0.000 0.289 256 L C 0.410 177.547 176.870 0.445 0.000 1.032 256 L CA -0.487 54.548 54.840 0.324 0.000 0.810 256 L CB 0.816 42.987 42.059 0.187 0.000 1.205 256 L HN 0.107 nan 8.230 nan 0.000 0.422 257 R N 3.756 124.563 120.500 0.512 0.000 2.487 257 R HA 0.376 4.716 4.340 -0.000 0.000 0.288 257 R C -2.692 173.744 176.300 0.226 0.000 1.394 257 R CA -2.003 54.335 56.100 0.397 0.000 1.155 257 R CB 1.440 31.937 30.300 0.328 0.000 1.156 257 R HN 0.241 nan 8.270 nan 0.000 0.553 258 P HA 0.112 nan 4.420 nan 0.000 0.272 258 P C 0.369 177.485 177.300 -0.307 0.000 1.223 258 P CA -0.320 62.719 63.100 -0.100 0.000 0.784 258 P CB 0.770 32.428 31.700 -0.070 0.000 0.923 259 L N 2.900 123.952 121.223 -0.284 0.000 2.467 259 L HA 0.018 4.358 4.340 -0.000 0.000 0.270 259 L C 2.106 178.826 176.870 -0.251 0.000 1.205 259 L CA -0.148 54.557 54.840 -0.226 0.000 0.828 259 L CB 0.094 42.081 42.059 -0.121 0.000 1.101 259 L HN 0.582 nan 8.230 nan 0.000 0.479 260 H N -0.176 118.899 119.070 0.008 0.000 2.423 260 H HA -0.076 4.480 4.556 -0.000 0.000 0.297 260 H C 0.245 175.622 175.328 0.082 0.000 1.075 260 H CA 0.548 56.637 56.048 0.068 0.000 1.342 260 H CB 0.081 29.920 29.762 0.129 0.000 1.395 260 H HN 0.544 nan 8.280 nan 0.000 0.530 261 D N 2.588 123.065 120.400 0.128 0.000 2.346 261 D HA -0.016 4.624 4.640 -0.000 0.000 0.260 261 D C -1.390 174.943 176.300 0.055 0.000 1.252 261 D CA -1.832 52.215 54.000 0.078 0.000 0.895 261 D CB 1.242 42.068 40.800 0.044 0.000 1.097 261 D HN 0.148 nan 8.370 nan 0.000 0.489 262 P HA -0.121 nan 4.420 nan 0.000 0.228 262 P C 0.979 178.295 177.300 0.027 0.000 1.151 262 P CA 0.850 63.973 63.100 0.038 0.000 0.770 262 P CB -0.058 31.655 31.700 0.021 0.000 0.786 263 T N -4.095 110.475 114.554 0.026 0.000 3.113 263 T HA 0.053 4.403 4.350 -0.000 0.000 0.256 263 T C 0.883 175.598 174.700 0.026 0.000 1.131 263 T CA 0.203 62.317 62.100 0.022 0.000 1.074 263 T CB -0.336 68.545 68.868 0.021 0.000 0.944 263 T HN -0.060 nan 8.240 nan 0.000 0.516 264 K N 1.673 122.087 120.400 0.024 0.000 2.253 264 K HA 0.397 4.717 4.320 -0.000 0.000 0.277 264 K C -0.886 175.740 176.600 0.043 0.000 1.053 264 K CA -0.495 55.803 56.287 0.017 0.000 0.892 264 K CB 1.717 34.206 32.500 -0.018 0.000 1.102 264 K HN 0.205 nan 8.250 nan 0.000 0.469 265 L N 5.418 126.692 121.223 0.085 0.000 2.598 265 L HA 0.310 4.650 4.340 -0.000 0.000 0.241 265 L C 0.031 177.056 176.870 0.259 0.000 1.244 265 L CA 0.132 55.093 54.840 0.201 0.000 1.198 265 L CB -0.469 41.674 42.059 0.140 0.000 1.448 265 L HN 0.591 nan 8.230 nan 0.000 0.406 266 M N -1.381 118.213 119.600 -0.009 0.000 2.880 266 M HA 0.967 5.447 4.480 -0.000 0.000 0.269 266 M C -0.457 175.199 176.300 -1.073 0.000 1.248 266 M CA -0.747 54.309 55.300 -0.406 0.000 0.821 266 M CB 2.165 34.580 32.600 -0.308 0.000 1.650 266 M HN 0.034 nan 8.290 nan 0.000 0.479 267 G N 0.170 107.897 108.800 -1.787 0.000 2.430 267 G HA2 0.640 4.600 3.960 -0.000 0.000 0.300 267 G HA3 0.640 4.600 3.960 -0.000 0.000 0.300 267 G C -2.417 171.593 174.900 -1.483 0.000 1.330 267 G CA -0.815 43.383 45.100 -1.503 0.000 0.813 267 G HN 0.651 nan 8.290 nan 0.000 0.487 268 F N -0.658 119.124 119.950 -0.281 0.000 2.594 268 F HA 0.888 5.415 4.527 -0.000 0.000 0.335 268 F C 0.309 176.353 175.800 0.407 0.000 1.058 268 F CA -0.949 57.087 58.000 0.060 0.000 0.981 268 F CB 2.405 41.420 39.000 0.024 0.000 1.289 268 F HN 0.457 nan 8.300 nan 0.000 0.490 269 I N 1.610 122.530 120.570 0.584 0.000 2.787 269 I HA 0.281 4.451 4.170 -0.000 0.000 0.294 269 I C -1.863 174.460 176.117 0.343 0.000 1.365 269 I CA -0.760 60.792 61.300 0.421 0.000 1.029 269 I CB 1.886 40.093 38.000 0.345 0.000 1.313 269 I HN 0.734 nan 8.210 nan 0.000 0.431 270 N N 7.401 126.234 118.700 0.223 0.000 2.430 270 N HA 0.374 5.114 4.740 -0.000 0.000 0.292 270 N C -1.373 174.209 175.510 0.120 0.000 1.051 270 N CA -0.682 52.477 53.050 0.181 0.000 0.917 270 N CB 2.044 40.599 38.487 0.112 0.000 1.164 270 N HN 0.426 nan 8.380 nan 0.000 0.484 271 M N 2.824 122.525 119.600 0.168 0.000 2.066 271 M HA 0.196 4.676 4.480 -0.000 0.000 0.340 271 M C 1.047 177.402 176.300 0.092 0.000 1.053 271 M CA -0.796 54.564 55.300 0.099 0.000 0.983 271 M CB 1.362 34.051 32.600 0.150 0.000 1.520 271 M HN 0.386 nan 8.290 nan 0.000 0.428 272 V N 3.421 123.358 119.914 0.038 0.000 2.295 272 V HA -0.064 4.056 4.120 -0.000 0.000 0.246 272 V C 0.821 176.945 176.094 0.050 0.000 1.049 272 V CA 1.072 63.394 62.300 0.037 0.000 1.024 272 V CB -0.191 31.640 31.823 0.015 0.000 0.648 272 V HN 0.679 nan 8.190 nan 0.000 0.447 273 V N -0.948 118.993 119.914 0.045 0.000 2.851 273 V HA 0.609 4.729 4.120 -0.000 0.000 0.307 273 V C -0.692 175.422 176.094 0.034 0.000 1.129 273 V CA -0.308 62.009 62.300 0.027 0.000 0.932 273 V CB 2.318 34.139 31.823 -0.005 0.000 1.024 273 V HN 0.263 nan 8.190 nan 0.000 0.426 274 S N 5.572 121.293 115.700 0.034 0.000 2.499 274 S HA 0.474 4.944 4.470 -0.000 0.000 0.279 274 S C 0.809 175.422 174.600 0.021 0.000 1.219 274 S CA -0.639 57.590 58.200 0.048 0.000 1.062 274 S CB 1.146 64.386 63.200 0.066 0.000 0.978 274 S HN 0.758 nan 8.310 nan 0.000 0.489 275 L N 4.322 125.565 121.223 0.033 0.000 2.551 275 L HA 0.066 4.406 4.340 -0.000 0.000 0.228 275 L C 2.436 179.332 176.870 0.044 0.000 1.153 275 L CA 0.660 55.519 54.840 0.031 0.000 0.851 275 L CB -0.277 41.808 42.059 0.044 0.000 0.959 275 L HN 0.739 nan 8.230 nan 0.000 0.451 276 K N 0.673 121.102 120.400 0.048 0.000 2.099 276 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 276 K C 0.648 177.279 176.600 0.052 0.000 1.047 276 K CA 1.611 57.930 56.287 0.055 0.000 0.963 276 K CB 0.387 32.921 32.500 0.058 0.000 0.759 276 K HN 0.335 nan 8.250 nan 0.000 0.451 277 D N -0.647 119.776 120.400 0.038 0.000 2.602 277 D HA 0.051 4.691 4.640 -0.000 0.000 0.265 277 D C 0.411 176.710 176.300 -0.001 0.000 1.454 277 D CA -0.279 53.739 54.000 0.030 0.000 0.795 277 D CB -0.345 40.475 40.800 0.034 0.000 1.140 277 D HN 0.259 nan 8.370 nan 0.000 0.486 278 L N 0.102 121.308 121.223 -0.029 0.000 4.625 278 L HA -0.245 4.095 4.340 -0.000 0.000 0.428 278 L C 0.452 177.308 176.870 -0.024 0.000 1.129 278 L CA 0.753 55.553 54.840 -0.067 0.000 0.978 278 L CB -2.369 39.608 42.059 -0.136 0.000 2.043 278 L HN 0.345 nan 8.230 nan 0.000 0.847 279 S N -1.560 114.145 115.700 0.007 0.000 2.614 279 S HA 0.631 5.101 4.470 -0.000 0.000 0.265 279 S C 0.338 174.966 174.600 0.047 0.000 1.303 279 S CA -0.304 57.910 58.200 0.023 0.000 1.000 279 S CB 2.084 65.304 63.200 0.032 0.000 0.935 279 S HN 0.196 nan 8.310 nan 0.000 0.551 280 S N 0.767 116.500 115.700 0.055 0.000 2.578 280 S HA 0.825 5.295 4.470 -0.000 0.000 0.301 280 S C -0.587 174.070 174.600 0.096 0.000 1.091 280 S CA -0.760 57.489 58.200 0.081 0.000 1.032 280 S CB 1.465 64.708 63.200 0.072 0.000 1.064 280 S HN 1.053 nan 8.310 nan 0.000 0.508 281 S N 1.236 117.028 115.700 0.155 0.000 2.541 281 S HA 0.684 5.154 4.470 -0.000 0.000 0.271 281 S C -1.328 173.411 174.600 0.231 0.000 1.133 281 S CA -0.860 57.429 58.200 0.149 0.000 0.876 281 S CB 0.813 64.138 63.200 0.209 0.000 1.105 281 S HN 0.418 nan 8.310 nan 0.000 0.470 282 I N 1.644 122.266 120.570 0.088 0.000 2.377 282 I HA 0.488 4.658 4.170 -0.000 0.000 0.293 282 I C -1.168 175.054 176.117 0.176 0.000 0.987 282 I CA -0.731 60.678 61.300 0.182 0.000 1.185 282 I CB 1.143 39.150 38.000 0.011 0.000 1.341 282 I HN 0.817 nan 8.210 nan 0.000 0.455 283 W N 6.255 127.676 121.300 0.202 0.000 2.666 283 W HA 0.550 5.210 4.660 -0.000 0.000 0.334 283 W C -0.569 176.076 176.519 0.210 0.000 1.051 283 W CA -0.738 56.732 57.345 0.209 0.000 1.224 283 W CB 1.369 30.951 29.460 0.204 0.000 1.405 283 W HN 0.189 nan 8.180 nan 0.000 0.513 284 L N 5.997 127.384 121.223 0.272 0.000 2.265 284 L HA 0.552 4.892 4.340 -0.000 0.000 0.289 284 L C -0.525 176.506 176.870 0.268 0.000 1.033 284 L CA -0.994 53.776 54.840 -0.117 0.000 0.814 284 L CB 0.055 41.866 42.059 -0.414 0.000 1.203 284 L HN 0.478 nan 8.230 nan 0.000 0.423 285 W N 5.816 127.235 121.300 0.199 0.000 2.469 285 W HA 0.657 5.317 4.660 0.000 0.000 0.320 285 W C -1.402 175.380 176.519 0.439 0.000 1.086 285 W CA -1.245 56.302 57.345 0.336 0.000 1.211 285 W CB 0.170 29.858 29.460 0.379 0.000 1.298 285 W HN 0.605 nan 8.180 nan 0.000 0.525 286 F N 0.960 121.228 119.950 0.529 0.000 2.678 286 F HA 0.564 5.091 4.527 -0.000 0.000 0.308 286 F C -2.310 173.659 175.800 0.281 0.000 1.118 286 F CA -2.187 56.031 58.000 0.363 0.000 0.959 286 F CB 1.236 40.285 39.000 0.082 0.000 1.305 286 F HN 0.360 nan 8.300 nan 0.000 0.443 287 Y N 1.802 122.032 120.300 -0.116 0.000 2.328 287 Y HA 0.635 5.185 4.550 -0.000 0.000 0.337 287 Y C -0.523 175.264 175.900 -0.189 0.000 1.008 287 Y CA -0.132 57.584 58.100 -0.641 0.000 1.129 287 Y CB 1.068 38.782 38.460 -1.243 0.000 1.185 287 Y HN 0.902 nan 8.280 nan 0.000 0.476 288 E N 3.950 123.781 120.200 -0.615 0.000 2.380 288 E HA 0.190 4.540 4.350 -0.000 0.000 0.281 288 E C -1.406 174.933 176.600 -0.436 0.000 0.999 288 E CA -0.632 55.595 56.400 -0.289 0.000 0.800 288 E CB 1.103 30.875 29.700 0.121 0.000 1.228 288 E HN 0.728 nan 8.360 nan 0.000 0.436 289 D N 2.436 122.672 120.400 -0.274 0.000 2.708 289 D HA -0.191 4.449 4.640 -0.000 0.000 0.236 289 D C 0.586 176.685 176.300 -0.334 0.000 1.146 289 D CA 1.766 55.630 54.000 -0.227 0.000 0.662 289 D CB -1.477 39.231 40.800 -0.153 0.000 1.059 289 D HN 0.981 nan 8.370 nan 0.000 0.428 290 G N -0.241 108.275 108.800 -0.475 0.000 2.258 290 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.274 290 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.274 290 G C 0.246 174.780 174.900 -0.609 0.000 1.021 290 G CA 1.106 45.950 45.100 -0.428 0.000 0.798 290 G HN 0.646 nan 8.290 nan 0.000 0.507 291 K N -1.245 118.535 120.400 -1.033 0.000 2.532 291 K HA 0.443 4.763 4.320 -0.000 0.000 0.265 291 K C -1.015 175.102 176.600 -0.805 0.000 0.948 291 K CA -1.179 54.696 56.287 -0.685 0.000 0.842 291 K CB 1.349 33.618 32.500 -0.384 0.000 1.392 291 K HN 0.067 nan 8.250 nan 0.000 0.436 292 W N 2.580 123.656 121.300 -0.372 0.000 2.315 292 W HA 0.328 4.988 4.660 -0.000 0.000 0.316 292 W C 0.424 176.717 176.519 -0.377 0.000 1.211 292 W CA -0.282 56.817 57.345 -0.409 0.000 1.201 292 W CB 0.894 29.878 29.460 -0.793 0.000 1.184 292 W HN 0.402 nan 8.180 nan 0.000 0.544 293 N N 1.665 120.216 118.700 -0.248 0.000 2.509 293 N HA 0.793 5.533 4.740 -0.000 0.000 0.280 293 N C -1.586 173.798 175.510 -0.210 0.000 1.306 293 N CA -0.911 51.896 53.050 -0.405 0.000 0.782 293 N CB 2.054 39.935 38.487 -1.010 0.000 1.493 293 N HN 0.363 nan 8.380 nan 0.000 0.498 294 A N 0.700 123.565 122.820 0.075 0.000 2.465 294 A HA 0.539 4.859 4.320 -0.000 0.000 0.292 294 A C -1.269 176.658 177.584 0.572 0.000 1.041 294 A CA -0.560 51.726 52.037 0.415 0.000 0.718 294 A CB 1.427 20.692 19.000 0.442 0.000 1.266 294 A HN 0.659 nan 8.150 nan 0.000 0.403 295 E N 0.959 121.523 120.200 0.607 0.000 2.293 295 E HA 0.354 4.704 4.350 -0.000 0.000 0.270 295 E C -0.912 175.648 176.600 -0.066 0.000 0.879 295 E CA -0.857 55.750 56.400 0.344 0.000 0.756 295 E CB 2.458 32.379 29.700 0.368 0.000 1.208 295 E HN 0.590 nan 8.360 nan 0.000 0.428 296 K N 1.888 121.836 120.400 -0.753 0.000 2.349 296 K HA 0.116 4.436 4.320 -0.000 0.000 0.288 296 K C 0.534 176.869 176.600 -0.441 0.000 1.058 296 K CA -0.018 55.569 56.287 -1.166 0.000 0.953 296 K CB 0.551 32.202 32.500 -1.416 0.000 0.997 296 K HN 0.404 nan 8.250 nan 0.000 0.477 297 V N 2.440 122.183 119.914 -0.286 0.000 3.635 297 V HA 0.369 4.489 4.120 -0.000 0.000 0.266 297 V C 0.352 176.370 176.094 -0.127 0.000 1.316 297 V CA -0.160 62.069 62.300 -0.118 0.000 1.060 297 V CB -0.116 31.705 31.823 -0.003 0.000 0.820 297 V HN 0.579 nan 8.190 nan 0.000 0.447 298 I N 0.724 121.186 120.570 -0.181 0.000 2.656 298 I HA 0.601 4.771 4.170 -0.000 0.000 0.292 298 I C -1.092 174.946 176.117 -0.131 0.000 1.144 298 I CA -0.282 60.912 61.300 -0.177 0.000 1.038 298 I CB 2.685 40.482 38.000 -0.339 0.000 1.244 298 I HN 0.160 nan 8.210 nan 0.000 0.420 299 E N 6.740 126.899 120.200 -0.068 0.000 2.263 299 E HA 0.579 4.929 4.350 -0.000 0.000 0.268 299 E C -1.726 174.880 176.600 0.011 0.000 0.884 299 E CA -0.540 55.844 56.400 -0.027 0.000 0.766 299 E CB 2.158 31.840 29.700 -0.030 0.000 1.196 299 E HN 0.496 nan 8.360 nan 0.000 0.416 300 I N 6.483 127.069 120.570 0.027 0.000 2.389 300 I HA 0.383 4.553 4.170 -0.000 0.000 0.288 300 I C -2.175 173.953 176.117 0.018 0.000 0.999 300 I CA -2.212 59.110 61.300 0.037 0.000 1.129 300 I CB 1.776 39.812 38.000 0.059 0.000 1.288 300 I HN 0.346 nan 8.210 nan 0.000 0.444 301 P HA 0.254 nan 4.420 nan 0.000 0.276 301 P C -0.608 176.663 177.300 -0.048 0.000 1.244 301 P CA -0.364 62.727 63.100 -0.015 0.000 0.801 301 P CB 1.285 32.977 31.700 -0.014 0.000 1.006 302 A N 1.850 124.640 122.820 -0.050 0.000 2.366 302 A HA 0.231 4.551 4.320 -0.000 0.000 0.249 302 A C 0.334 177.835 177.584 -0.139 0.000 1.084 302 A CA -0.172 51.816 52.037 -0.082 0.000 0.794 302 A CB -0.157 18.814 19.000 -0.048 0.000 1.034 302 A HN 0.482 nan 8.150 nan 0.000 0.491 303 E N 2.032 122.087 120.200 -0.241 0.000 2.113 303 E HA 0.315 4.665 4.350 -0.000 0.000 0.273 303 E C -2.505 174.006 176.600 -0.148 0.000 0.924 303 E CA -1.904 54.270 56.400 -0.376 0.000 0.764 303 E CB 1.268 30.297 29.700 -1.118 0.000 1.104 303 E HN 0.419 nan 8.360 nan 0.000 0.406 304 P HA 0.100 nan 4.420 nan 0.000 0.266 304 P C -0.285 177.106 177.300 0.152 0.000 1.195 304 P CA 0.078 63.214 63.100 0.061 0.000 0.768 304 P CB 1.039 32.772 31.700 0.055 0.000 0.838 305 L N 2.440 123.750 121.223 0.145 0.000 2.611 305 L HA 0.110 4.450 4.340 -0.000 0.000 0.260 305 L C 1.369 178.298 176.870 0.099 0.000 0.924 305 L CA -0.453 54.483 54.840 0.161 0.000 0.901 305 L CB 2.504 44.697 42.059 0.224 0.000 1.369 305 L HN 0.432 nan 8.230 nan 0.000 0.415 306 E N 2.270 122.512 120.200 0.070 0.000 2.127 306 E HA 0.171 4.521 4.350 -0.000 0.000 0.191 306 E C 0.673 177.293 176.600 0.034 0.000 0.964 306 E CA 0.393 56.821 56.400 0.047 0.000 0.832 306 E CB 0.560 30.280 29.700 0.035 0.000 0.790 306 E HN 0.612 nan 8.360 nan 0.000 0.465 307 G N -0.060 108.758 108.800 0.029 0.000 2.820 307 G HA2 0.251 4.211 3.960 -0.000 0.000 0.291 307 G HA3 0.251 4.211 3.960 -0.000 0.000 0.291 307 G C -0.406 174.505 174.900 0.019 0.000 1.323 307 G CA -0.560 44.551 45.100 0.019 0.000 1.055 307 G HN 0.114 nan 8.290 nan 0.000 0.520 308 N N -2.171 116.536 118.700 0.012 0.000 2.725 308 N HA -0.133 4.607 4.740 -0.000 0.000 0.249 308 N C -0.529 174.988 175.510 0.011 0.000 1.103 308 N CA 0.505 53.562 53.050 0.011 0.000 0.707 308 N CB -0.977 37.516 38.487 0.011 0.000 1.043 308 N HN 0.246 nan 8.380 nan 0.000 0.553 309 L N 0.966 122.194 121.223 0.008 0.000 2.322 309 L HA 0.542 4.882 4.340 -0.000 0.000 0.279 309 L C -1.528 175.324 176.870 -0.029 0.000 1.036 309 L CA -1.777 53.064 54.840 0.001 0.000 0.807 309 L CB 0.763 42.837 42.059 0.024 0.000 1.226 309 L HN -0.049 nan 8.230 nan 0.000 0.433 310 P HA 0.089 nan 4.420 nan 0.000 0.274 310 P C 0.156 177.392 177.300 -0.106 0.000 1.237 310 P CA -0.347 62.688 63.100 -0.108 0.000 0.793 310 P CB 1.052 32.635 31.700 -0.193 0.000 0.977 311 E N 1.555 121.693 120.200 -0.104 0.000 2.108 311 E HA -0.223 4.127 4.350 -0.000 0.000 0.203 311 E C 1.678 178.215 176.600 -0.104 0.000 1.022 311 E CA 1.421 57.766 56.400 -0.092 0.000 0.823 311 E CB -0.903 28.745 29.700 -0.087 0.000 0.744 311 E HN 0.525 nan 8.360 nan 0.000 0.456 312 I N -0.407 120.053 120.570 -0.184 0.000 2.567 312 I HA -0.209 3.961 4.170 -0.000 0.000 0.257 312 I C 1.412 177.522 176.117 -0.013 0.000 1.184 312 I CA 0.961 62.151 61.300 -0.183 0.000 1.451 312 I CB 0.161 37.892 38.000 -0.447 0.000 1.089 312 I HN 0.156 nan 8.210 nan 0.000 0.441 313 L N -0.504 120.716 121.223 -0.006 0.000 2.590 313 L HA 0.056 4.396 4.340 -0.000 0.000 0.227 313 L C 2.148 179.130 176.870 0.187 0.000 1.099 313 L CA 0.022 54.972 54.840 0.183 0.000 0.872 313 L CB -0.266 41.854 42.059 0.101 0.000 1.088 313 L HN 0.041 nan 8.230 nan 0.000 0.479 314 K N 0.947 121.376 120.400 0.049 0.000 2.059 314 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 314 K C -0.437 176.135 176.600 -0.048 0.000 1.050 314 K CA 1.696 57.985 56.287 0.002 0.000 0.927 314 K CB -1.170 31.310 32.500 -0.034 0.000 0.714 314 K HN 0.256 nan 8.250 nan 0.000 0.447 315 P HA -0.149 nan 4.420 nan 0.000 0.218 315 P C 0.784 177.813 177.300 -0.452 0.000 1.148 315 P CA 1.283 64.141 63.100 -0.403 0.000 0.822 315 P CB 0.003 31.293 31.700 -0.683 0.000 0.784 316 F N -0.707 119.239 119.950 -0.006 0.000 2.743 316 F HA 0.171 4.698 4.527 -0.000 0.000 0.297 316 F C 1.076 176.882 175.800 0.010 0.000 1.131 316 F CA 0.102 58.105 58.000 0.005 0.000 1.426 316 F CB -0.710 38.297 39.000 0.011 0.000 1.116 316 F HN -0.278 nan 8.300 nan 0.000 0.583 317 K N 0.129 120.617 120.400 0.146 0.000 3.012 317 K HA -0.169 4.151 4.320 -0.000 0.000 0.259 317 K C -0.049 176.623 176.600 0.120 0.000 0.989 317 K CA 0.580 56.929 56.287 0.102 0.000 0.728 317 K CB -1.957 30.579 32.500 0.061 0.000 1.260 317 K HN 0.378 nan 8.250 nan 0.000 0.480 318 A N -0.520 122.390 122.820 0.150 0.000 2.594 318 A HA 0.689 5.009 4.320 -0.000 0.000 0.291 318 A C -0.838 176.798 177.584 0.088 0.000 1.105 318 A CA -0.701 51.398 52.037 0.103 0.000 0.694 318 A CB 2.017 21.067 19.000 0.084 0.000 1.291 318 A HN 0.009 nan 8.150 nan 0.000 0.410 319 V N 2.185 122.122 119.914 0.038 0.000 2.378 319 V HA 0.434 4.554 4.120 -0.000 0.000 0.288 319 V C -2.527 173.552 176.094 -0.025 0.000 1.016 319 V CA -1.569 60.752 62.300 0.034 0.000 0.840 319 V CB 1.335 33.201 31.823 0.072 0.000 0.994 319 V HN 0.737 nan 8.190 nan 0.000 0.431 320 P HA 0.227 nan 4.420 nan 0.000 0.275 320 P C -1.903 175.395 177.300 -0.004 0.000 1.228 320 P CA -1.545 61.542 63.100 -0.022 0.000 0.786 320 P CB 0.521 32.207 31.700 -0.023 0.000 0.927 321 P HA -0.083 nan 4.420 nan 0.000 0.218 321 P C 0.242 177.595 177.300 0.088 0.000 1.149 321 P CA 0.835 63.957 63.100 0.037 0.000 0.817 321 P CB 0.012 31.735 31.700 0.039 0.000 0.785 322 L N -1.447 119.821 121.223 0.074 0.000 3.755 322 L HA -0.129 4.211 4.340 -0.000 0.000 0.587 322 L C -0.288 176.667 176.870 0.143 0.000 1.235 322 L CA -0.337 54.566 54.840 0.105 0.000 0.876 322 L CB -2.027 40.113 42.059 0.135 0.000 1.431 322 L HN -0.158 nan 8.230 nan 0.000 0.840 323 V N 1.334 121.310 119.914 0.103 0.000 2.397 323 V HA 0.048 4.168 4.120 -0.000 0.000 0.262 323 V C 1.616 177.742 176.094 0.054 0.000 1.047 323 V CA 0.999 63.359 62.300 0.100 0.000 1.003 323 V CB 1.075 32.951 31.823 0.089 0.000 1.037 323 V HN 0.726 nan 8.190 nan 0.000 0.480 324 T N 0.068 114.643 114.554 0.036 0.000 3.015 324 T HA 0.163 4.513 4.350 -0.000 0.000 0.250 324 T C 0.279 174.951 174.700 -0.046 0.000 1.057 324 T CA 0.082 62.142 62.100 -0.068 0.000 1.066 324 T CB 0.365 69.122 68.868 -0.185 0.000 0.959 324 T HN 0.557 nan 8.240 nan 0.000 0.488 325 D N 0.345 120.753 120.400 0.013 0.000 2.645 325 D HA 0.629 5.269 4.640 -0.000 0.000 0.228 325 D C -1.155 175.195 176.300 0.083 0.000 1.148 325 D CA -0.977 53.048 54.000 0.042 0.000 0.860 325 D CB 2.098 42.901 40.800 0.005 0.000 1.548 325 D HN 0.468 nan 8.370 nan 0.000 0.460 326 I N -1.109 119.525 120.570 0.106 0.000 2.894 326 I HA 0.811 4.981 4.170 -0.000 0.000 0.302 326 I C -1.527 174.684 176.117 0.156 0.000 1.188 326 I CA -0.814 60.562 61.300 0.127 0.000 1.014 326 I CB 2.626 40.695 38.000 0.115 0.000 1.242 326 I HN 0.117 nan 8.210 nan 0.000 0.430 327 D N 3.111 123.627 120.400 0.193 0.000 2.803 327 D HA 0.590 5.230 4.640 -0.000 0.000 0.218 327 D C -1.511 174.975 176.300 0.309 0.000 1.245 327 D CA -0.197 53.946 54.000 0.237 0.000 0.821 327 D CB 2.714 43.628 40.800 0.190 0.000 1.626 327 D HN 0.637 nan 8.370 nan 0.000 0.487 328 I N 1.724 122.497 120.570 0.338 0.000 2.441 328 I HA 0.334 4.504 4.170 -0.000 0.000 0.295 328 I C 0.729 177.137 176.117 0.485 0.000 0.994 328 I CA -0.848 60.672 61.300 0.367 0.000 1.144 328 I CB 1.836 39.989 38.000 0.256 0.000 1.314 328 I HN 0.343 nan 8.210 nan 0.000 0.445 329 S N 5.628 121.587 115.700 0.431 0.000 2.579 329 S HA 0.173 4.643 4.470 -0.000 0.000 0.275 329 S C 1.194 175.906 174.600 0.187 0.000 1.345 329 S CA -0.733 57.656 58.200 0.315 0.000 1.031 329 S CB 0.974 64.410 63.200 0.393 0.000 0.892 329 S HN 0.508 nan 8.310 nan 0.000 0.529 330 L N 1.466 122.658 121.223 -0.052 0.000 2.129 330 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 330 L C 1.840 178.683 176.870 -0.045 0.000 1.087 330 L CA 2.112 56.795 54.840 -0.261 0.000 0.757 330 L CB -1.775 40.129 42.059 -0.259 0.000 0.896 330 L HN 0.903 nan 8.230 nan 0.000 0.434 331 D N -2.239 118.175 120.400 0.025 0.000 2.349 331 D HA -0.105 4.535 4.640 -0.000 0.000 0.224 331 D C 0.426 176.754 176.300 0.046 0.000 1.029 331 D CA 0.091 54.104 54.000 0.021 0.000 0.879 331 D CB -0.255 40.552 40.800 0.011 0.000 0.906 331 D HN 0.146 nan 8.370 nan 0.000 0.528 332 D N -0.296 120.182 120.400 0.131 0.000 3.012 332 D HA -0.226 4.414 4.640 -0.000 0.000 0.222 332 D C 0.989 177.289 176.300 -0.001 0.000 1.167 332 D CA 0.979 55.051 54.000 0.120 0.000 0.854 332 D CB -1.046 39.807 40.800 0.089 0.000 1.107 332 D HN 0.485 nan 8.370 nan 0.000 0.421 333 K N -0.990 119.360 120.400 -0.084 0.000 2.242 333 K HA 0.037 4.357 4.320 -0.000 0.000 0.200 333 K C 0.251 176.487 176.600 -0.607 0.000 1.050 333 K CA 0.593 56.654 56.287 -0.378 0.000 0.981 333 K CB 0.397 32.580 32.500 -0.528 0.000 0.795 333 K HN -0.022 nan 8.250 nan 0.000 0.477 334 F N 0.747 120.698 119.950 0.001 0.000 2.532 334 F HA 0.405 4.932 4.527 -0.000 0.000 0.321 334 F C -0.421 175.280 175.800 -0.166 0.000 1.089 334 F CA -0.983 56.934 58.000 -0.138 0.000 0.926 334 F CB 1.611 40.475 39.000 -0.227 0.000 1.168 334 F HN -0.237 nan 8.300 nan 0.000 0.459 335 L N 3.927 125.088 121.223 -0.102 0.000 2.325 335 L HA 0.504 4.844 4.340 -0.000 0.000 0.281 335 L C -1.657 175.108 176.870 -0.175 0.000 1.004 335 L CA -0.659 54.083 54.840 -0.162 0.000 0.823 335 L CB 1.178 42.982 42.059 -0.424 0.000 1.236 335 L HN 0.598 nan 8.230 nan 0.000 0.415 336 Y N 4.803 125.155 120.300 0.088 0.000 2.360 336 Y HA 0.588 5.138 4.550 -0.000 0.000 0.337 336 Y C -0.005 175.952 175.900 0.096 0.000 1.039 336 Y CA -0.586 57.579 58.100 0.108 0.000 1.109 336 Y CB 1.788 40.294 38.460 0.078 0.000 1.201 336 Y HN 0.351 nan 8.280 nan 0.000 0.458 337 L N 2.324 123.703 121.223 0.261 0.000 2.354 337 L HA 0.737 5.077 4.340 -0.000 0.000 0.264 337 L C -0.517 176.474 176.870 0.201 0.000 1.008 337 L CA -1.090 53.865 54.840 0.192 0.000 0.819 337 L CB 2.274 44.431 42.059 0.164 0.000 1.339 337 L HN 0.615 nan 8.230 nan 0.000 0.420 338 S N 1.361 117.163 115.700 0.169 0.000 2.501 338 S HA 0.783 5.253 4.470 -0.000 0.000 0.301 338 S C -0.891 173.828 174.600 0.198 0.000 1.096 338 S CA -0.737 57.575 58.200 0.186 0.000 1.063 338 S CB 1.954 65.250 63.200 0.160 0.000 1.042 338 S HN 0.405 nan 8.310 nan 0.000 0.494 339 L N 2.969 124.332 121.223 0.232 0.000 2.337 339 L HA 0.425 4.765 4.340 -0.000 0.000 0.269 339 L C 0.180 177.233 176.870 0.304 0.000 1.018 339 L CA -0.277 54.702 54.840 0.232 0.000 0.876 339 L CB 0.779 42.957 42.059 0.198 0.000 1.236 339 L HN 0.997 nan 8.230 nan 0.000 0.436 340 W N 2.469 123.831 121.300 0.103 0.000 2.595 340 W HA 0.057 4.717 4.660 -0.000 0.000 0.257 340 W C 1.591 178.231 176.519 0.203 0.000 1.267 340 W CA 1.173 58.597 57.345 0.133 0.000 1.300 340 W CB 0.337 29.839 29.460 0.070 0.000 1.120 340 W HN 0.578 nan 8.180 nan 0.000 0.618 341 G N -0.060 108.846 108.800 0.178 0.000 2.564 341 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.212 341 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.212 341 G C 1.446 176.406 174.900 0.101 0.000 1.199 341 G CA 0.832 45.959 45.100 0.045 0.000 0.832 341 G HN 0.184 nan 8.290 nan 0.000 0.565 342 I N 0.932 121.566 120.570 0.107 0.000 2.252 342 I HA 0.109 4.279 4.170 -0.000 0.000 0.245 342 I C 1.695 177.951 176.117 0.231 0.000 1.102 342 I CA 1.302 62.666 61.300 0.107 0.000 1.385 342 I CB -0.055 37.938 38.000 -0.012 0.000 1.064 342 I HN 0.394 nan 8.210 nan 0.000 0.414 343 G N 1.907 110.880 108.800 0.288 0.000 2.797 343 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.192 343 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.192 343 G C -0.438 174.700 174.900 0.396 0.000 1.101 343 G CA -0.620 44.697 45.100 0.362 0.000 0.930 343 G HN 0.400 nan 8.290 nan 0.000 0.512 344 E N -1.449 118.935 120.200 0.308 0.000 2.433 344 E HA 0.693 5.043 4.350 -0.000 0.000 0.278 344 E C -0.997 175.730 176.600 0.212 0.000 0.976 344 E CA -1.130 55.414 56.400 0.240 0.000 0.793 344 E CB 2.903 32.745 29.700 0.237 0.000 1.311 344 E HN 0.273 nan 8.360 nan 0.000 0.460 345 V N 1.560 121.576 119.914 0.170 0.000 2.577 345 V HA 0.485 4.605 4.120 -0.000 0.000 0.303 345 V C -0.548 175.633 176.094 0.146 0.000 1.042 345 V CA -0.675 61.731 62.300 0.177 0.000 0.872 345 V CB 1.692 33.613 31.823 0.164 0.000 0.998 345 V HN 0.524 nan 8.190 nan 0.000 0.423 346 R N 2.774 123.375 120.500 0.168 0.000 2.832 346 R HA 0.662 5.002 4.340 -0.000 0.000 0.271 346 R C -0.941 175.389 176.300 0.051 0.000 0.996 346 R CA -0.809 55.335 56.100 0.074 0.000 0.977 346 R CB 2.475 32.829 30.300 0.089 0.000 1.168 346 R HN 0.723 nan 8.270 nan 0.000 0.482 347 Q N 2.141 121.833 119.800 -0.180 0.000 2.325 347 Q HA 0.300 4.640 4.340 -0.000 0.000 0.270 347 Q C -1.742 174.048 176.000 -0.350 0.000 1.020 347 Q CA -0.565 54.992 55.803 -0.410 0.000 0.785 347 Q CB 1.256 29.712 28.738 -0.470 0.000 1.259 347 Q HN 0.567 nan 8.270 nan 0.000 0.452 348 Y N 1.891 122.059 120.300 -0.220 0.000 2.335 348 Y HA 0.193 4.743 4.550 -0.000 0.000 0.338 348 Y C -0.014 175.897 175.900 0.019 0.000 0.977 348 Y CA -0.879 57.170 58.100 -0.086 0.000 1.114 348 Y CB 1.516 39.894 38.460 -0.136 0.000 1.182 348 Y HN 0.594 nan 8.280 nan 0.000 0.463 349 D N 4.928 125.443 120.400 0.192 0.000 2.339 349 D HA 0.082 4.722 4.640 -0.000 0.000 0.256 349 D C 0.333 176.606 176.300 -0.046 0.000 1.214 349 D CA 0.086 54.094 54.000 0.013 0.000 0.877 349 D CB 0.715 41.531 40.800 0.027 0.000 1.111 349 D HN 0.698 nan 8.370 nan 0.000 0.478 350 I N 0.917 121.404 120.570 -0.139 0.000 3.736 350 I HA 0.145 4.315 4.170 -0.000 0.000 0.338 350 I C 1.123 177.203 176.117 -0.062 0.000 1.558 350 I CA -0.696 60.570 61.300 -0.057 0.000 1.147 350 I CB 0.229 38.209 38.000 -0.032 0.000 1.275 350 I HN 0.000 nan 8.210 nan 0.000 0.454 351 S N 1.827 117.459 115.700 -0.114 0.000 2.392 351 S HA -0.194 4.276 4.470 -0.000 0.000 0.232 351 S C 1.065 175.648 174.600 -0.028 0.000 1.041 351 S CA 1.668 59.813 58.200 -0.092 0.000 1.026 351 S CB -0.467 62.675 63.200 -0.096 0.000 0.845 351 S HN 0.739 nan 8.310 nan 0.000 0.465 352 N N 0.624 119.325 118.700 0.002 0.000 2.564 352 N HA 0.302 5.042 4.740 -0.000 0.000 0.248 352 N C -2.519 173.029 175.510 0.064 0.000 0.986 352 N CA -2.448 50.634 53.050 0.053 0.000 0.921 352 N CB 1.497 40.020 38.487 0.061 0.000 1.136 352 N HN -0.155 nan 8.380 nan 0.000 0.509 353 P HA -0.072 nan 4.420 nan 0.000 0.216 353 P C 0.771 177.989 177.300 -0.137 0.000 1.150 353 P CA 1.246 64.323 63.100 -0.038 0.000 0.843 353 P CB 0.026 31.533 31.700 -0.322 0.000 0.787 354 F N -0.835 119.073 119.950 -0.070 0.000 2.407 354 F HA -0.009 4.518 4.527 -0.000 0.000 0.299 354 F C 1.332 177.110 175.800 -0.037 0.000 1.097 354 F CA 1.123 59.067 58.000 -0.093 0.000 1.422 354 F CB -0.218 38.685 39.000 -0.162 0.000 1.067 354 F HN -0.265 nan 8.300 nan 0.000 0.539 355 K N 0.571 121.055 120.400 0.141 0.000 2.827 355 K HA 0.282 4.602 4.320 -0.000 0.000 0.186 355 K C -2.773 173.872 176.600 0.075 0.000 1.093 355 K CA -1.598 54.743 56.287 0.089 0.000 0.993 355 K CB 1.309 33.853 32.500 0.073 0.000 1.199 355 K HN -0.127 nan 8.250 nan 0.000 0.598 356 P HA 0.079 nan 4.420 nan 0.000 0.271 356 P C -0.599 176.811 177.300 0.184 0.000 1.216 356 P CA -0.344 62.818 63.100 0.104 0.000 0.776 356 P CB 0.899 32.608 31.700 0.015 0.000 0.881 357 V N 4.792 124.813 119.914 0.178 0.000 2.409 357 V HA 0.202 4.322 4.120 -0.000 0.000 0.291 357 V C 0.287 176.396 176.094 0.025 0.000 1.020 357 V CA -0.830 61.538 62.300 0.114 0.000 0.848 357 V CB 1.653 33.508 31.823 0.053 0.000 0.990 357 V HN 0.494 nan 8.190 nan 0.000 0.430 358 L N 5.408 126.552 121.223 -0.132 0.000 2.500 358 L HA 0.189 4.529 4.340 -0.000 0.000 0.272 358 L C 1.191 177.913 176.870 -0.246 0.000 1.149 358 L CA 0.586 55.131 54.840 -0.491 0.000 0.897 358 L CB 1.325 43.120 42.059 -0.440 0.000 1.178 358 L HN 0.994 nan 8.230 nan 0.000 0.473 359 T N -0.439 113.974 114.554 -0.236 0.000 3.043 359 T HA 0.379 4.729 4.350 -0.000 0.000 0.272 359 T C 0.322 174.928 174.700 -0.157 0.000 0.990 359 T CA 0.120 62.146 62.100 -0.122 0.000 0.897 359 T CB 0.660 69.528 68.868 0.001 0.000 1.111 359 T HN 0.654 nan 8.240 nan 0.000 0.529 360 G N 0.551 109.226 108.800 -0.208 0.000 2.733 360 G HA2 0.542 4.502 3.960 -0.000 0.000 0.297 360 G HA3 0.542 4.502 3.960 -0.000 0.000 0.297 360 G C -2.196 172.623 174.900 -0.135 0.000 1.452 360 G CA -0.858 44.148 45.100 -0.156 0.000 0.940 360 G HN 0.335 nan 8.290 nan 0.000 0.547 361 K N 0.552 120.902 120.400 -0.083 0.000 2.571 361 K HA 0.608 4.928 4.320 -0.000 0.000 0.252 361 K C -0.978 175.600 176.600 -0.036 0.000 0.956 361 K CA -0.735 55.524 56.287 -0.046 0.000 0.822 361 K CB 2.385 34.858 32.500 -0.045 0.000 1.286 361 K HN 0.942 nan 8.250 nan 0.000 0.439 362 V N -0.031 119.875 119.914 -0.013 0.000 2.864 362 V HA 0.650 4.770 4.120 -0.000 0.000 0.314 362 V C -1.067 175.005 176.094 -0.037 0.000 1.073 362 V CA -1.019 61.258 62.300 -0.039 0.000 0.956 362 V CB 1.732 33.536 31.823 -0.031 0.000 1.023 362 V HN 0.712 nan 8.190 nan 0.000 0.435 363 K N 3.544 123.881 120.400 -0.106 0.000 2.235 363 K HA 0.815 5.135 4.320 -0.000 0.000 0.266 363 K C -1.445 175.127 176.600 -0.047 0.000 0.980 363 K CA -0.472 55.731 56.287 -0.140 0.000 0.849 363 K CB 1.897 34.145 32.500 -0.419 0.000 1.098 363 K HN 0.654 nan 8.250 nan 0.000 0.445 364 L N 2.098 123.363 121.223 0.070 0.000 2.476 364 L HA 0.352 4.692 4.340 -0.000 0.000 0.269 364 L C 0.686 177.671 176.870 0.192 0.000 0.965 364 L CA -0.574 54.312 54.840 0.077 0.000 0.845 364 L CB 1.877 43.993 42.059 0.094 0.000 1.259 364 L HN 0.969 nan 8.230 nan 0.000 0.403 365 G N 2.642 111.534 108.800 0.154 0.000 2.652 365 G HA2 0.081 4.040 3.960 -0.000 0.000 0.318 365 G HA3 0.081 4.040 3.960 -0.000 0.000 0.318 365 G C 0.441 175.488 174.900 0.246 0.000 1.295 365 G CA 0.315 45.540 45.100 0.207 0.000 0.999 365 G HN 1.779 nan 8.290 nan 0.000 0.548 366 G N -2.574 106.376 108.800 0.251 0.000 2.721 366 G HA2 0.162 4.122 3.960 -0.000 0.000 0.686 366 G HA3 0.162 4.122 3.960 -0.000 0.000 0.686 366 G C 0.613 175.698 174.900 0.309 0.000 1.236 366 G CA 0.233 45.515 45.100 0.303 0.000 0.786 366 G HN 1.472 nan 8.290 nan 0.000 0.616 367 I N 0.815 121.541 120.570 0.261 0.000 2.394 367 I HA -0.034 4.136 4.170 -0.000 0.000 0.251 367 I C 2.370 178.574 176.117 0.144 0.000 1.136 367 I CA 1.547 62.930 61.300 0.138 0.000 1.425 367 I CB -0.221 37.779 38.000 0.001 0.000 1.079 367 I HN 0.513 nan 8.210 nan 0.000 0.425 368 F N 1.042 120.983 119.950 -0.015 0.000 2.123 368 F HA -0.106 4.421 4.527 -0.000 0.000 0.289 368 F C 2.714 178.465 175.800 -0.081 0.000 1.099 368 F CA 1.633 59.571 58.000 -0.103 0.000 1.234 368 F CB -0.346 38.504 39.000 -0.250 0.000 1.034 368 F HN 0.030 nan 8.300 nan 0.000 0.479 369 H N -0.087 119.031 119.070 0.079 0.000 2.436 369 H HA 0.097 4.653 4.556 -0.000 0.000 0.294 369 H C 0.925 176.235 175.328 -0.029 0.000 1.048 369 H CA 1.153 57.181 56.048 -0.034 0.000 1.353 369 H CB -0.239 29.583 29.762 0.100 0.000 1.414 369 H HN 0.006 nan 8.280 nan 0.000 0.536 370 R N 0.031 120.628 120.500 0.161 0.000 3.502 370 R HA -0.154 4.186 4.340 -0.000 0.000 0.266 370 R C -0.326 176.028 176.300 0.090 0.000 1.077 370 R CA 0.579 56.750 56.100 0.117 0.000 0.718 370 R CB -1.998 28.338 30.300 0.060 0.000 1.120 370 R HN 0.404 nan 8.270 nan 0.000 0.457 371 A N 0.561 123.447 122.820 0.109 0.000 2.454 371 A HA 0.310 4.630 4.320 -0.000 0.000 0.260 371 A C 0.097 177.684 177.584 0.005 0.000 1.106 371 A CA -0.296 51.762 52.037 0.035 0.000 0.780 371 A CB 0.265 19.265 19.000 -0.001 0.000 1.044 371 A HN 0.240 nan 8.150 nan 0.000 0.498 372 D N 0.557 120.942 120.400 -0.024 0.000 2.387 372 D HA 0.155 4.795 4.640 -0.000 0.000 0.251 372 D C 0.316 176.572 176.300 -0.073 0.000 1.141 372 D CA 0.077 54.053 54.000 -0.040 0.000 0.987 372 D CB 0.366 41.140 40.800 -0.043 0.000 1.116 372 D HN 0.650 nan 8.370 nan 0.000 0.491 373 H N 1.518 120.473 119.070 -0.191 0.000 2.732 373 H HA 0.039 4.595 4.556 -0.000 0.000 0.351 373 H C -1.483 173.738 175.328 -0.178 0.000 1.090 373 H CA -1.299 54.624 56.048 -0.207 0.000 1.431 373 H CB 1.451 31.035 29.762 -0.297 0.000 1.447 373 H HN 0.107 nan 8.280 nan 0.000 0.582 374 P HA -0.141 nan 4.420 nan 0.000 0.220 374 P C 0.836 178.087 177.300 -0.081 0.000 1.144 374 P CA 1.431 64.407 63.100 -0.207 0.000 0.800 374 P CB 0.068 31.613 31.700 -0.258 0.000 0.772 375 A N -0.919 121.957 122.820 0.094 0.000 2.169 375 A HA 0.370 4.690 4.320 -0.000 0.000 0.212 375 A C 1.880 179.273 177.584 -0.318 0.000 1.153 375 A CA 1.309 53.310 52.037 -0.060 0.000 0.756 375 A CB -0.908 18.085 19.000 -0.012 0.000 0.813 375 A HN 0.316 nan 8.150 nan 0.000 0.471 376 G N -1.786 106.839 108.800 -0.291 0.000 2.316 376 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.203 376 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.203 376 G C 0.071 174.759 174.900 -0.352 0.000 0.999 376 G CA 0.020 44.928 45.100 -0.319 0.000 0.649 376 G HN 0.695 nan 8.290 nan 0.000 0.489 377 H N 2.261 121.135 119.070 -0.326 0.000 3.034 377 H HA 0.412 4.968 4.556 -0.000 0.000 0.324 377 H C 0.436 175.624 175.328 -0.232 0.000 1.015 377 H CA 0.348 56.149 56.048 -0.411 0.000 1.429 377 H CB 0.647 29.786 29.762 -1.039 0.000 1.429 377 H HN -0.039 nan 8.280 nan 0.000 0.585 378 K N 3.730 124.131 120.400 0.003 0.000 2.339 378 K HA 0.180 4.500 4.320 -0.000 0.000 0.286 378 K C -0.377 176.274 176.600 0.085 0.000 1.050 378 K CA -0.084 56.225 56.287 0.038 0.000 0.956 378 K CB 0.726 33.265 32.500 0.064 0.000 0.990 378 K HN 0.511 nan 8.250 nan 0.000 0.475 379 L N 3.572 124.836 121.223 0.069 0.000 2.276 379 L HA 0.223 4.563 4.340 -0.000 0.000 0.286 379 L C 0.854 177.918 176.870 0.323 0.000 1.024 379 L CA -0.777 54.147 54.840 0.139 0.000 0.826 379 L CB 1.129 43.123 42.059 -0.109 0.000 1.211 379 L HN 0.628 nan 8.230 nan 0.000 0.422 380 T N -0.254 114.562 114.554 0.437 0.000 2.849 380 T HA 0.694 5.044 4.350 -0.000 0.000 0.284 380 T C 0.832 175.585 174.700 0.089 0.000 1.004 380 T CA 0.240 62.481 62.100 0.234 0.000 1.021 380 T CB 1.868 70.851 68.868 0.191 0.000 1.013 380 T HN 0.913 nan 8.240 nan 0.000 0.527 381 G N 0.905 109.412 108.800 -0.488 0.000 2.552 381 G HA2 0.326 4.285 3.960 -0.000 0.000 0.265 381 G HA3 0.326 4.285 3.960 -0.000 0.000 0.265 381 G C -0.077 174.408 174.900 -0.691 0.000 1.234 381 G CA 0.086 44.408 45.100 -1.297 0.000 0.944 381 G HN 2.109 nan 8.290 nan 0.000 0.568 382 A N -1.363 121.272 122.820 -0.308 0.000 2.536 382 A HA 0.847 5.167 4.320 -0.000 0.000 0.293 382 A C -3.248 174.543 177.584 0.345 0.000 1.119 382 A CA -0.072 52.050 52.037 0.141 0.000 0.654 382 A CB 0.736 19.767 19.000 0.051 0.000 1.291 382 A HN 0.831 nan 8.150 nan 0.000 0.439 383 P HA 0.183 nan 4.420 nan 0.000 0.267 383 P C -0.212 177.281 177.300 0.321 0.000 1.205 383 P CA 0.439 63.762 63.100 0.372 0.000 0.765 383 P CB 0.900 32.806 31.700 0.344 0.000 0.828 384 Q N 2.656 122.521 119.800 0.107 0.000 1.981 384 Q HA 0.281 4.621 4.340 -0.000 0.000 0.157 384 Q C 0.102 176.019 176.000 -0.137 0.000 0.503 384 Q CA 0.473 56.232 55.803 -0.073 0.000 0.695 384 Q CB 0.167 28.707 28.738 -0.329 0.000 1.038 384 Q HN 0.283 nan 8.270 nan 0.000 0.388 385 M N 2.079 121.512 119.600 -0.278 0.000 2.238 385 M HA 0.352 4.832 4.480 -0.000 0.000 0.347 385 M C -0.265 175.973 176.300 -0.104 0.000 1.173 385 M CA 0.191 55.346 55.300 -0.242 0.000 1.147 385 M CB 0.270 32.626 32.600 -0.407 0.000 1.547 385 M HN 0.256 nan 8.290 nan 0.000 0.455 386 L N 1.289 122.477 121.223 -0.058 0.000 2.350 386 L HA 0.681 5.021 4.340 -0.000 0.000 0.260 386 L C -0.526 176.336 176.870 -0.013 0.000 1.015 386 L CA -0.814 54.023 54.840 -0.004 0.000 0.821 386 L CB 2.402 44.479 42.059 0.030 0.000 1.370 386 L HN 0.505 nan 8.230 nan 0.000 0.416 387 E N 1.494 121.707 120.200 0.022 0.000 2.335 387 E HA 0.618 4.968 4.350 -0.000 0.000 0.280 387 E C -1.739 174.899 176.600 0.064 0.000 0.918 387 E CA -0.360 56.067 56.400 0.044 0.000 0.765 387 E CB 2.065 31.791 29.700 0.044 0.000 1.218 387 E HN 0.430 nan 8.360 nan 0.000 0.425 388 I N 2.206 122.801 120.570 0.042 0.000 2.474 388 I HA 0.419 4.589 4.170 -0.000 0.000 0.294 388 I C 0.366 176.522 176.117 0.065 0.000 1.005 388 I CA -1.118 60.175 61.300 -0.013 0.000 1.113 388 I CB 1.961 39.921 38.000 -0.067 0.000 1.289 388 I HN 0.550 nan 8.210 nan 0.000 0.436 389 S N 4.694 120.430 115.700 0.060 0.000 2.576 389 S HA 0.220 4.690 4.470 -0.000 0.000 0.272 389 S C 1.027 175.645 174.600 0.031 0.000 1.352 389 S CA -0.413 57.837 58.200 0.084 0.000 1.021 389 S CB 0.955 64.197 63.200 0.070 0.000 0.887 389 S HN 0.655 nan 8.310 nan 0.000 0.542 390 R N 0.885 121.395 120.500 0.017 0.000 2.120 390 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 390 R C 1.407 177.672 176.300 -0.058 0.000 1.123 390 R CA 1.701 57.776 56.100 -0.042 0.000 0.975 390 R CB -0.496 29.741 30.300 -0.106 0.000 0.866 390 R HN 0.915 nan 8.270 nan 0.000 0.446 391 D N -1.193 119.185 120.400 -0.037 0.000 2.363 391 D HA 0.002 4.642 4.640 -0.000 0.000 0.220 391 D C 1.147 177.446 176.300 -0.003 0.000 0.994 391 D CA 0.901 54.883 54.000 -0.030 0.000 0.890 391 D CB -0.040 40.745 40.800 -0.025 0.000 0.906 391 D HN 0.267 nan 8.370 nan 0.000 0.530 392 G N 0.615 109.416 108.800 0.003 0.000 2.189 392 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.267 392 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.267 392 G C 1.224 176.120 174.900 -0.007 0.000 0.975 392 G CA 0.446 45.565 45.100 0.030 0.000 0.644 392 G HN 0.473 nan 8.290 nan 0.000 0.537 393 R N -0.483 119.995 120.500 -0.038 0.000 2.210 393 R HA 0.196 4.536 4.340 -0.000 0.000 0.203 393 R C 1.097 177.314 176.300 -0.138 0.000 1.010 393 R CA 0.541 56.600 56.100 -0.068 0.000 1.008 393 R CB 0.227 30.497 30.300 -0.049 0.000 0.923 393 R HN 0.365 nan 8.270 nan 0.000 0.469 394 R N 0.545 120.936 120.500 -0.182 0.000 2.534 394 R HA 0.428 4.768 4.340 -0.000 0.000 0.301 394 R C -1.299 174.739 176.300 -0.437 0.000 0.961 394 R CA -0.613 55.282 56.100 -0.341 0.000 0.871 394 R CB 2.825 32.891 30.300 -0.390 0.000 1.170 394 R HN -0.166 nan 8.270 nan 0.000 0.446 395 V N 3.828 123.426 119.914 -0.526 0.000 2.444 395 V HA 0.351 4.471 4.120 -0.000 0.000 0.294 395 V C -1.015 174.801 176.094 -0.464 0.000 1.022 395 V CA -0.904 61.130 62.300 -0.443 0.000 0.850 395 V CB 1.053 32.617 31.823 -0.432 0.000 0.992 395 V HN 0.596 nan 8.190 nan 0.000 0.426 396 Y N 3.193 123.429 120.300 -0.108 0.000 2.334 396 Y HA 0.689 5.239 4.550 -0.000 0.000 0.328 396 Y C 0.167 176.076 175.900 0.016 0.000 1.130 396 Y CA -0.718 57.351 58.100 -0.051 0.000 1.163 396 Y CB 1.860 40.284 38.460 -0.060 0.000 1.207 396 Y HN 0.380 nan 8.280 nan 0.000 0.471 397 V N 2.362 122.427 119.914 0.252 0.000 2.638 397 V HA 0.577 4.697 4.120 -0.000 0.000 0.306 397 V C -0.240 176.027 176.094 0.288 0.000 1.052 397 V CA -0.900 61.554 62.300 0.255 0.000 0.885 397 V CB 1.764 33.795 31.823 0.348 0.000 0.999 397 V HN 0.907 nan 8.190 nan 0.000 0.424 398 T N -0.201 114.367 114.554 0.022 0.000 2.927 398 T HA 0.501 4.851 4.350 -0.000 0.000 0.286 398 T C 0.277 174.654 174.700 -0.537 0.000 1.040 398 T CA -0.480 61.475 62.100 -0.242 0.000 1.010 398 T CB 2.026 70.744 68.868 -0.250 0.000 1.177 398 T HN 0.656 nan 8.240 nan 0.000 0.546 399 N N -0.915 117.317 118.700 -0.780 0.000 2.143 399 N HA 0.137 4.877 4.740 -0.000 0.000 0.222 399 N C -0.154 175.244 175.510 -0.186 0.000 1.264 399 N CA -0.438 52.237 53.050 -0.625 0.000 0.897 399 N CB 0.549 38.290 38.487 -1.244 0.000 1.092 399 N HN 0.494 nan 8.380 nan 0.000 0.516 400 S N 0.413 115.963 115.700 -0.250 0.000 2.541 400 S HA 0.492 4.962 4.470 -0.000 0.000 0.283 400 S C 0.490 174.971 174.600 -0.198 0.000 1.196 400 S CA -0.698 57.458 58.200 -0.073 0.000 1.062 400 S CB 1.120 64.282 63.200 -0.063 0.000 1.009 400 S HN 0.197 nan 8.310 nan 0.000 0.502 401 L N 4.804 125.920 121.223 -0.178 0.000 2.356 401 L HA 0.601 4.941 4.340 -0.000 0.000 0.193 401 L C -0.745 176.219 176.870 0.157 0.000 1.087 401 L CA 0.862 55.516 54.840 -0.311 0.000 0.817 401 L CB 0.003 41.446 42.059 -1.028 0.000 1.035 401 L HN 0.809 nan 8.230 nan 0.000 0.482 402 Y N -1.005 119.340 120.300 0.074 0.000 2.424 402 Y HA 0.226 4.776 4.550 -0.000 0.000 0.323 402 Y C 1.094 177.155 175.900 0.269 0.000 1.174 402 Y CA -0.434 57.754 58.100 0.146 0.000 1.060 402 Y CB 0.861 39.324 38.460 0.004 0.000 1.314 402 Y HN 0.281 nan 8.280 nan 0.000 0.439 403 S N 1.198 116.775 115.700 -0.206 0.000 2.427 403 S HA -0.368 4.102 4.470 -0.000 0.000 0.261 403 S C 1.655 176.431 174.600 0.294 0.000 1.091 403 S CA 2.857 61.057 58.200 -0.000 0.000 1.251 403 S CB -1.446 61.653 63.200 -0.169 0.000 1.160 403 S HN 1.040 nan 8.310 nan 0.000 0.436 404 T N -3.240 111.603 114.554 0.481 0.000 2.951 404 T HA 0.002 4.352 4.350 -0.000 0.000 0.268 404 T C 1.398 176.487 174.700 0.648 0.000 1.073 404 T CA 0.936 63.357 62.100 0.534 0.000 1.134 404 T CB -0.634 68.552 68.868 0.530 0.000 0.884 404 T HN 0.574 nan 8.240 nan 0.000 0.479 405 W N 2.185 123.808 121.300 0.538 0.000 2.418 405 W HA 0.196 4.856 4.660 -0.000 0.000 0.292 405 W C 1.833 178.796 176.519 0.740 0.000 1.213 405 W CA -0.077 57.628 57.345 0.600 0.000 1.283 405 W CB -0.667 29.141 29.460 0.580 0.000 1.119 405 W HN 0.226 nan 8.180 nan 0.000 0.542 406 D N 0.060 120.986 120.400 0.877 0.000 2.104 406 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 406 D C 1.622 178.284 176.300 0.602 0.000 0.994 406 D CA 1.400 55.904 54.000 0.840 0.000 0.830 406 D CB -0.779 40.358 40.800 0.563 0.000 0.959 406 D HN 0.106 nan 8.370 nan 0.000 0.452 407 N N 0.594 119.556 118.700 0.437 0.000 2.364 407 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 407 N C 1.683 177.311 175.510 0.197 0.000 1.022 407 N CA 0.606 53.827 53.050 0.284 0.000 0.883 407 N CB -0.091 38.532 38.487 0.226 0.000 0.965 407 N HN 0.461 nan 8.380 nan 0.000 0.438 408 Q N -1.144 118.780 119.800 0.207 0.000 2.165 408 Q HA 0.132 4.472 4.340 -0.000 0.000 0.197 408 Q C 1.118 176.991 176.000 -0.211 0.000 0.952 408 Q CA 0.749 56.523 55.803 -0.047 0.000 0.848 408 Q CB 0.012 28.641 28.738 -0.181 0.000 0.931 408 Q HN 0.316 nan 8.270 nan 0.000 0.470 409 F N -1.423 118.541 119.950 0.023 0.000 2.569 409 F HA 0.015 4.542 4.527 0.000 0.000 0.295 409 F C 0.219 175.621 175.800 -0.664 0.000 1.115 409 F CA 0.476 58.294 58.000 -0.303 0.000 1.450 409 F CB 0.568 39.339 39.000 -0.383 0.000 1.107 409 F HN -0.026 nan 8.300 nan 0.000 0.563 410 Y N 0.295 120.689 120.300 0.156 0.000 2.490 410 Y HA 0.276 4.826 4.550 -0.000 0.000 0.346 410 Y C -1.752 174.218 175.900 0.116 0.000 1.023 410 Y CA -2.771 55.388 58.100 0.097 0.000 1.142 410 Y CB 0.034 38.543 38.460 0.082 0.000 1.126 410 Y HN -0.167 nan 8.280 nan 0.000 0.647 411 P HA -0.173 nan 4.420 nan 0.000 0.222 411 P C 0.512 177.886 177.300 0.124 0.000 1.147 411 P CA 1.434 64.601 63.100 0.112 0.000 0.790 411 P CB 0.537 32.261 31.700 0.041 0.000 0.780 412 E N -0.264 120.020 120.200 0.141 0.000 2.409 412 E HA 0.150 4.500 4.350 -0.000 0.000 0.198 412 E C 0.632 177.318 176.600 0.143 0.000 1.024 412 E CA 0.415 56.892 56.400 0.129 0.000 0.861 412 E CB -0.327 29.451 29.700 0.130 0.000 0.788 412 E HN 0.291 nan 8.360 nan 0.000 0.521 413 G N 1.682 110.588 108.800 0.176 0.000 2.992 413 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.677 413 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.677 413 G C -0.746 174.260 174.900 0.176 0.000 1.191 413 G CA -0.737 44.464 45.100 0.169 0.000 1.178 413 G HN 0.146 nan 8.290 nan 0.000 0.506 414 L N 2.043 123.380 121.223 0.190 0.000 2.361 414 L HA 0.585 4.925 4.340 -0.000 0.000 0.278 414 L C 0.513 177.449 176.870 0.109 0.000 1.113 414 L CA -0.120 54.805 54.840 0.141 0.000 0.849 414 L CB 0.249 42.406 42.059 0.163 0.000 1.155 414 L HN 0.455 nan 8.230 nan 0.000 0.452 415 K N 4.066 124.532 120.400 0.109 0.000 2.244 415 K HA 0.470 4.790 4.320 -0.000 0.000 0.260 415 K C -0.046 176.600 176.600 0.077 0.000 0.951 415 K CA -0.718 55.641 56.287 0.121 0.000 0.826 415 K CB 1.731 34.337 32.500 0.178 0.000 1.108 415 K HN 0.734 nan 8.250 nan 0.000 0.433 416 G N 2.992 111.821 108.800 0.048 0.000 2.442 416 G HA2 0.241 4.201 3.960 -0.000 0.000 0.249 416 G HA3 0.241 4.201 3.960 -0.000 0.000 0.249 416 G C -0.667 174.410 174.900 0.294 0.000 1.263 416 G CA -0.471 44.634 45.100 0.008 0.000 0.846 416 G HN 0.721 nan 8.290 nan 0.000 0.555 417 W N 0.483 121.921 121.300 0.231 0.000 3.042 417 W HA 0.676 5.336 4.660 -0.000 0.000 0.342 417 W C -1.446 175.119 176.519 0.076 0.000 1.240 417 W CA -1.483 55.852 57.345 -0.017 0.000 1.166 417 W CB 1.799 31.157 29.460 -0.169 0.000 1.469 417 W HN 0.550 nan 8.180 nan 0.000 0.579 418 M N 2.716 122.486 119.600 0.284 0.000 2.213 418 M HA 0.520 5.000 4.480 -0.000 0.000 0.286 418 M C -2.275 174.226 176.300 0.336 0.000 1.008 418 M CA -0.397 55.155 55.300 0.420 0.000 0.937 418 M CB 2.045 34.897 32.600 0.420 0.000 1.600 418 M HN 0.277 nan 8.290 nan 0.000 0.450 419 V N 4.150 124.376 119.914 0.520 0.000 2.667 419 V HA 0.580 4.700 4.120 -0.000 0.000 0.308 419 V C -0.678 175.613 176.094 0.328 0.000 1.048 419 V CA -0.748 61.816 62.300 0.440 0.000 0.928 419 V CB 2.303 34.326 31.823 0.333 0.000 1.004 419 V HN 0.821 nan 8.190 nan 0.000 0.444 420 K N 3.865 124.417 120.400 0.254 0.000 2.221 420 K HA 0.728 5.048 4.320 -0.000 0.000 0.258 420 K C -1.563 174.982 176.600 -0.091 0.000 0.944 420 K CA -0.562 55.632 56.287 -0.155 0.000 0.823 420 K CB 1.300 33.504 32.500 -0.493 0.000 1.113 420 K HN 0.583 nan 8.250 nan 0.000 0.431 421 L N 3.080 124.177 121.223 -0.209 0.000 2.342 421 L HA 0.434 4.774 4.340 -0.000 0.000 0.271 421 L C -0.602 176.151 176.870 -0.195 0.000 1.008 421 L CA -1.088 53.665 54.840 -0.144 0.000 0.818 421 L CB 2.042 44.030 42.059 -0.119 0.000 1.296 421 L HN 0.701 nan 8.230 nan 0.000 0.427 422 N N 1.425 120.048 118.700 -0.129 0.000 2.469 422 N HA 0.543 5.283 4.740 -0.000 0.000 0.253 422 N C -0.714 174.730 175.510 -0.110 0.000 0.970 422 N CA -0.303 52.674 53.050 -0.122 0.000 0.940 422 N CB 1.811 40.251 38.487 -0.078 0.000 1.128 422 N HN 0.683 nan 8.380 nan 0.000 0.503 423 A N 2.399 125.144 122.820 -0.125 0.000 2.301 423 A HA 0.328 4.648 4.320 -0.000 0.000 0.312 423 A C -0.253 177.268 177.584 -0.105 0.000 1.182 423 A CA -0.699 51.272 52.037 -0.110 0.000 0.826 423 A CB 0.503 19.447 19.000 -0.093 0.000 1.134 423 A HN 0.635 nan 8.150 nan 0.000 0.501 424 N N 3.313 121.931 118.700 -0.136 0.000 2.419 424 N HA 0.205 4.945 4.740 -0.000 0.000 0.264 424 N C -1.686 173.776 175.510 -0.080 0.000 1.031 424 N CA -1.911 51.083 53.050 -0.094 0.000 0.951 424 N CB 1.472 39.910 38.487 -0.081 0.000 1.101 424 N HN 0.331 nan 8.380 nan 0.000 0.488 425 P HA -0.077 nan 4.420 nan 0.000 0.222 425 P C 0.105 177.582 177.300 0.294 0.000 1.142 425 P CA 1.030 64.234 63.100 0.174 0.000 0.788 425 P CB 0.414 32.179 31.700 0.108 0.000 0.767 426 S N -0.941 114.866 115.700 0.178 0.000 2.651 426 S HA 0.492 4.962 4.470 -0.000 0.000 0.246 426 S C 0.548 175.266 174.600 0.196 0.000 1.039 426 S CA 0.112 58.435 58.200 0.206 0.000 1.013 426 S CB 0.364 63.624 63.200 0.100 0.000 0.861 426 S HN 0.458 nan 8.310 nan 0.000 0.485 427 G N 0.376 109.256 108.800 0.134 0.000 3.444 427 G HA2 0.442 4.402 3.960 -0.000 0.000 0.685 427 G HA3 0.442 4.402 3.960 -0.000 0.000 0.685 427 G C -0.227 174.611 174.900 -0.103 0.000 1.145 427 G CA -0.381 44.714 45.100 -0.008 0.000 0.973 427 G HN 0.968 nan 8.290 nan 0.000 0.525 428 G N -0.052 108.633 108.800 -0.192 0.000 2.312 428 G HA2 0.529 4.488 3.960 -0.000 0.000 0.322 428 G HA3 0.529 4.488 3.960 -0.000 0.000 0.322 428 G C -1.247 173.568 174.900 -0.141 0.000 1.645 428 G CA -0.380 44.640 45.100 -0.134 0.000 0.919 428 G HN 1.494 nan 8.290 nan 0.000 0.699 429 L N 1.646 122.810 121.223 -0.098 0.000 2.439 429 L HA 0.639 4.979 4.340 -0.000 0.000 0.270 429 L C -0.957 175.876 176.870 -0.062 0.000 0.972 429 L CA -0.833 53.967 54.840 -0.068 0.000 0.836 429 L CB 1.951 43.990 42.059 -0.034 0.000 1.255 429 L HN 0.608 nan 8.230 nan 0.000 0.404 430 E N 4.150 124.312 120.200 -0.063 0.000 2.343 430 E HA 0.491 4.841 4.350 -0.000 0.000 0.270 430 E C -0.836 175.726 176.600 -0.063 0.000 0.895 430 E CA -0.710 55.653 56.400 -0.063 0.000 0.767 430 E CB 3.268 32.934 29.700 -0.056 0.000 1.248 430 E HN 0.466 nan 8.360 nan 0.000 0.440 431 I N 1.340 121.865 120.570 -0.075 0.000 2.371 431 I HA 0.056 4.226 4.170 -0.000 0.000 0.290 431 I C 0.437 176.532 176.117 -0.037 0.000 1.028 431 I CA -0.362 60.891 61.300 -0.078 0.000 1.345 431 I CB 0.526 38.416 38.000 -0.183 0.000 1.407 431 I HN 0.345 nan 8.210 nan 0.000 0.501 432 D N 5.612 126.033 120.400 0.036 0.000 2.371 432 D HA -0.005 4.635 4.640 -0.000 0.000 0.256 432 D C 1.104 177.518 176.300 0.189 0.000 1.193 432 D CA 0.070 54.131 54.000 0.102 0.000 0.881 432 D CB 0.948 41.831 40.800 0.139 0.000 1.143 432 D HN 0.442 nan 8.370 nan 0.000 0.473 433 K N 2.659 123.145 120.400 0.144 0.000 2.062 433 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 433 K C 1.088 177.848 176.600 0.265 0.000 1.051 433 K CA 1.118 57.517 56.287 0.187 0.000 0.941 433 K CB 0.234 32.780 32.500 0.077 0.000 0.719 433 K HN 0.437 nan 8.250 nan 0.000 0.440 434 E N 0.124 120.460 120.200 0.227 0.000 2.072 434 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 434 E C 0.397 177.130 176.600 0.221 0.000 0.985 434 E CA 0.592 57.124 56.400 0.220 0.000 0.801 434 E CB -0.221 29.628 29.700 0.247 0.000 0.750 434 E HN 0.184 nan 8.360 nan 0.000 0.452 435 F N 0.704 120.736 119.950 0.136 0.000 2.456 435 F HA 0.385 4.912 4.527 -0.000 0.000 0.358 435 F C -0.534 175.319 175.800 0.088 0.000 1.095 435 F CA -0.382 57.632 58.000 0.022 0.000 1.216 435 F CB 0.346 39.370 39.000 0.039 0.000 1.125 435 F HN -0.136 nan 8.300 nan 0.000 0.549 436 F N 5.230 124.640 119.950 -0.900 0.000 2.660 436 F HA 0.487 5.014 4.527 -0.000 0.000 0.320 436 F C -2.060 173.249 175.800 -0.818 0.000 1.099 436 F CA -0.883 56.683 58.000 -0.724 0.000 1.061 436 F CB 1.012 39.542 39.000 -0.784 0.000 1.300 436 F HN 0.191 nan 8.300 nan 0.000 0.479 437 V N 3.920 123.053 119.914 -1.301 0.000 2.531 437 V HA 0.386 4.506 4.120 -0.000 0.000 0.301 437 V C -1.281 174.054 176.094 -1.266 0.000 1.034 437 V CA -0.593 61.050 62.300 -1.095 0.000 0.865 437 V CB 1.821 33.073 31.823 -0.952 0.000 0.995 437 V HN 0.636 nan 8.190 nan 0.000 0.424 438 D N 3.164 123.064 120.400 -0.833 0.000 2.381 438 D HA 0.402 5.042 4.640 -0.000 0.000 0.235 438 D C -0.048 176.012 176.300 -0.400 0.000 1.068 438 D CA -0.436 53.312 54.000 -0.419 0.000 0.832 438 D CB 1.207 41.985 40.800 -0.037 0.000 1.101 438 D HN 0.311 nan 8.370 nan 0.000 0.515 439 F N 3.004 122.933 119.950 -0.035 0.000 2.731 439 F HA 0.328 4.855 4.527 -0.000 0.000 0.304 439 F C 2.024 177.856 175.800 0.053 0.000 1.133 439 F CA 0.469 58.471 58.000 0.004 0.000 1.380 439 F CB -0.021 38.959 39.000 -0.034 0.000 1.079 439 F HN 0.704 nan 8.300 nan 0.000 0.550 440 G N 0.599 109.499 108.800 0.167 0.000 2.574 440 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.301 440 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.301 440 G C 1.117 176.134 174.900 0.195 0.000 1.166 440 G CA 0.448 45.649 45.100 0.168 0.000 0.971 440 G HN 0.250 nan 8.290 nan 0.000 0.542 441 E N 1.688 122.034 120.200 0.243 0.000 2.472 441 E HA 0.468 4.818 4.350 -0.000 0.000 0.196 441 E C 1.403 178.135 176.600 0.218 0.000 1.033 441 E CA 0.725 57.282 56.400 0.261 0.000 0.886 441 E CB 0.436 30.324 29.700 0.313 0.000 0.944 441 E HN 0.879 nan 8.360 nan 0.000 0.492 442 A N 1.442 124.299 122.820 0.062 0.000 2.322 442 A HA 0.488 4.808 4.320 -0.000 0.000 0.269 442 A C 0.205 177.674 177.584 -0.191 0.000 1.094 442 A CA -0.300 51.514 52.037 -0.371 0.000 0.807 442 A CB 0.590 19.299 19.000 -0.484 0.000 1.047 442 A HN -0.026 nan 8.150 nan 0.000 0.487 443 R N 0.366 120.681 120.500 -0.308 0.000 2.668 443 R HA 0.570 4.910 4.340 -0.000 0.000 0.279 443 R C -0.472 175.552 176.300 -0.461 0.000 0.976 443 R CA -0.350 55.590 56.100 -0.265 0.000 0.978 443 R CB 1.830 32.036 30.300 -0.157 0.000 1.133 443 R HN 0.835 nan 8.270 nan 0.000 0.484 444 S N 0.045 115.459 115.700 -0.476 0.000 2.501 444 S HA 0.414 4.884 4.470 -0.000 0.000 0.301 444 S C -0.562 173.807 174.600 -0.385 0.000 1.096 444 S CA -0.723 57.112 58.200 -0.609 0.000 1.063 444 S CB 2.029 64.757 63.200 -0.787 0.000 1.042 444 S HN 0.797 nan 8.310 nan 0.000 0.494 445 H N 1.046 119.870 119.070 -0.408 0.000 4.854 445 H HA 0.457 5.013 4.556 -0.000 0.000 0.255 445 H C -0.062 175.121 175.328 -0.241 0.000 1.334 445 H CA -0.400 55.454 56.048 -0.323 0.000 0.630 445 H CB 0.256 29.814 29.762 -0.340 0.000 1.417 445 H HN 0.748 nan 8.280 nan 0.000 0.481 446 Q N 1.161 120.989 119.800 0.046 0.000 2.395 446 Q HA 0.321 4.661 4.340 -0.000 0.000 0.271 446 Q C -1.240 174.755 176.000 -0.009 0.000 1.026 446 Q CA -0.186 55.563 55.803 -0.089 0.000 0.900 446 Q CB 0.625 29.231 28.738 -0.220 0.000 1.266 446 Q HN 0.296 nan 8.270 nan 0.000 0.430 447 V N 4.161 123.997 119.914 -0.130 0.000 2.495 447 V HA 0.509 4.629 4.120 -0.000 0.000 0.298 447 V C -0.688 175.302 176.094 -0.174 0.000 1.031 447 V CA -0.718 61.543 62.300 -0.065 0.000 0.871 447 V CB 1.821 33.608 31.823 -0.061 0.000 0.988 447 V HN 0.709 nan 8.190 nan 0.000 0.432 448 R N 3.716 124.168 120.500 -0.081 0.000 2.439 448 R HA 0.647 4.987 4.340 -0.000 0.000 0.310 448 R C -1.103 175.281 176.300 0.140 0.000 0.955 448 R CA -0.359 55.695 56.100 -0.078 0.000 0.853 448 R CB 1.379 31.475 30.300 -0.341 0.000 1.171 448 R HN 0.661 nan 8.270 nan 0.000 0.449 449 L N 2.399 123.705 121.223 0.138 0.000 2.326 449 L HA 0.386 4.726 4.340 -0.000 0.000 0.278 449 L C 0.392 177.447 176.870 0.309 0.000 1.092 449 L CA -0.716 54.188 54.840 0.106 0.000 0.810 449 L CB 1.418 43.503 42.059 0.043 0.000 1.153 449 L HN 0.729 nan 8.230 nan 0.000 0.439 450 S N 1.175 117.012 115.700 0.228 0.000 2.546 450 S HA 0.299 4.769 4.470 -0.000 0.000 0.290 450 S C 1.137 175.856 174.600 0.199 0.000 1.290 450 S CA -0.023 58.375 58.200 0.330 0.000 1.069 450 S CB 0.881 64.183 63.200 0.169 0.000 0.846 450 S HN 1.095 nan 8.310 nan 0.000 0.495 451 G N 1.722 110.582 108.800 0.102 0.000 2.176 451 G HA2 0.305 4.265 3.960 -0.000 0.000 0.253 451 G HA3 0.305 4.265 3.960 -0.000 0.000 0.253 451 G C 0.982 175.988 174.900 0.176 0.000 0.979 451 G CA 0.120 45.267 45.100 0.077 0.000 0.641 451 G HN 2.622 nan 8.290 nan 0.000 0.530 452 G N -0.836 108.072 108.800 0.181 0.000 2.663 452 G HA2 0.526 4.486 3.960 -0.000 0.000 0.686 452 G HA3 0.526 4.486 3.960 -0.000 0.000 0.686 452 G C -0.540 174.519 174.900 0.265 0.000 1.246 452 G CA 0.394 45.655 45.100 0.268 0.000 0.795 452 G HN 2.015 nan 8.290 nan 0.000 0.627 453 D N -1.112 119.443 120.400 0.258 0.000 2.867 453 D HA 0.757 5.397 4.640 -0.000 0.000 0.308 453 D C 1.264 177.689 176.300 0.208 0.000 1.202 453 D CA 0.272 54.386 54.000 0.191 0.000 1.035 453 D CB 0.538 41.427 40.800 0.149 0.000 1.427 453 D HN 1.360 nan 8.370 nan 0.000 0.570 454 A N -0.775 122.149 122.820 0.174 0.000 2.209 454 A HA 0.172 4.492 4.320 -0.000 0.000 0.212 454 A C 1.430 179.279 177.584 0.442 0.000 1.158 454 A CA 1.488 53.660 52.037 0.225 0.000 0.742 454 A CB -0.767 18.346 19.000 0.187 0.000 0.790 454 A HN 0.619 nan 8.150 nan 0.000 0.472 455 S N -1.733 114.169 115.700 0.336 0.000 2.847 455 S HA 0.083 4.553 4.470 -0.000 0.000 0.254 455 S C 1.276 175.956 174.600 0.134 0.000 1.039 455 S CA 0.672 59.079 58.200 0.345 0.000 1.113 455 S CB -0.379 62.875 63.200 0.089 0.000 1.092 455 S HN 0.666 nan 8.310 nan 0.000 0.620 456 S N 0.426 116.259 115.700 0.221 0.000 2.483 456 S HA 0.285 4.755 4.470 -0.000 0.000 0.221 456 S C -0.229 174.549 174.600 0.295 0.000 1.030 456 S CA -0.034 58.275 58.200 0.181 0.000 0.925 456 S CB -0.207 63.163 63.200 0.282 0.000 0.795 456 S HN 0.398 nan 8.310 nan 0.000 0.511 457 D N 1.353 121.966 120.400 0.354 0.000 2.457 457 D HA 0.656 5.296 4.640 -0.000 0.000 0.240 457 D C -0.839 175.463 176.300 0.004 0.000 1.041 457 D CA -0.356 53.738 54.000 0.156 0.000 0.861 457 D CB 2.153 42.946 40.800 -0.011 0.000 1.394 457 D HN 0.337 nan 8.370 nan 0.000 0.473 458 S N 0.052 115.640 115.700 -0.186 0.000 2.566 458 S HA 0.765 5.235 4.470 -0.000 0.000 0.298 458 S C -1.258 172.997 174.600 -0.575 0.000 1.083 458 S CA -0.817 57.205 58.200 -0.298 0.000 0.978 458 S CB 0.946 64.221 63.200 0.124 0.000 1.073 458 S HN 0.368 nan 8.310 nan 0.000 0.491 459 Y N -0.957 119.409 120.300 0.111 0.000 2.562 459 Y HA 0.548 5.098 4.550 0.000 0.000 0.343 459 Y C 0.689 176.586 175.900 -0.005 0.000 1.025 459 Y CA -1.178 56.981 58.100 0.099 0.000 1.082 459 Y CB 1.402 39.948 38.460 0.144 0.000 1.264 459 Y HN 0.785 nan 8.280 nan 0.000 0.478 460 c N 0.655 119.299 118.600 0.074 0.000 3.038 460 c HA 0.351 4.921 4.570 -0.000 0.000 0.279 460 c C -0.732 172.934 174.090 -0.707 0.000 1.276 460 c CA -0.282 55.846 56.329 -0.335 0.000 1.697 460 c CB -1.383 40.828 42.510 -0.498 0.000 2.032 460 c HN 0.627 nan 8.230 nan 0.000 0.636 461 Y N 1.195 121.569 120.300 0.125 0.000 2.477 461 Y HA 0.474 5.024 4.550 0.000 0.000 0.347 461 Y C -2.186 173.755 175.900 0.068 0.000 0.981 461 Y CA -2.729 55.420 58.100 0.083 0.000 1.033 461 Y CB 0.841 39.346 38.460 0.074 0.000 1.245 461 Y HN -0.070 nan 8.280 nan 0.000 0.455 462 P HA 0.000 nan 4.420 nan 0.000 0.216 462 P CA 0.000 63.155 63.100 0.092 0.000 0.800 462 P CB 0.000 31.740 31.700 0.067 0.000 0.726