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 1nhx_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLSAKVVQGS LDSLPQAVRE FLENNAELCQ PDHIHICDGS EEENGRLLGQ DATA SEQUENCE MEEEGILRRL KKYDNCWLAL TDPRDVARIE SKTVIVTQEQ RDTVPIPKTG DATA SEQUENCE LSQLGRWMSE EDFEKAFNAR FPGCMKGRTM YVIPFSMGPL GSPLSKIGIE DATA SEQUENCE LTDSPYVVAS MRIMTRMGTP VLEALGDGEF VKCLHSVGCP LPLQKPLVNN DATA SEQUENCE WPCNPELTLI AHLPDRREII SFGSGYGGNS LLGKKCFALR MASRLAKEEG DATA SEQUENCE WLAEHMLVLG ITNPEGEKKY LAAAFPSACG KTNLAMMNPS LPGWKVECVG DATA SEQUENCE DDIAWMKFDA QGHLRAINPE NGFFGVAPGT SVKTNPNAIK TIQKNTIFTN DATA SEQUENCE VAETSDGGVY WEGIDEPLAS GVTITSWKNK EWSSEDGEPC AHPNSRFCTP DATA SEQUENCE ASQCPIIDAA WESPEGVPIE GIIFGGRRPA GVPLVYEALS WQHGVFVGAA DATA SEQUENCE MRSEAXXXXX XXXKIIMHDP FAMRPFFGYN FGKYLAHWLS MAQHPAAKLP DATA SEQUENCE KIFHVNWFRK DKEGKFLWPG FGENSRVLEW MFNRIDGKAS TKLTPIGYIP DATA SEQUENCE KEDALNLKGL GHINMMELFS ISKEFWDKEV EDIEKYLVDQ VNADLPCEIE DATA SEQUENCE REILALKQRI SQM 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.504 175.510 -0.009 0.000 1.280 10 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 10 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 11 L N 2.655 123.874 121.223 -0.007 0.000 2.202 11 L HA 0.232 4.571 4.340 -0.003 0.000 0.205 11 L C 2.253 179.119 176.870 -0.006 0.000 1.083 11 L CA 1.985 56.819 54.840 -0.010 0.000 0.790 11 L CB -0.418 41.636 42.059 -0.008 0.000 0.942 11 L HN 0.446 nan 8.230 nan 0.000 0.452 12 S N -0.336 115.363 115.700 -0.002 0.000 2.419 12 S HA -0.180 4.288 4.470 -0.003 0.000 0.235 12 S C 2.070 176.673 174.600 0.004 0.000 1.019 12 S CA 0.881 59.080 58.200 -0.000 0.000 0.982 12 S CB -0.909 62.291 63.200 0.000 0.000 0.789 12 S HN 0.449 nan 8.310 nan 0.000 0.490 13 A N 1.969 124.791 122.820 0.004 0.000 2.015 13 A HA 0.006 4.325 4.320 -0.003 0.000 0.219 13 A C 2.197 179.799 177.584 0.030 0.000 1.163 13 A CA 1.271 53.316 52.037 0.012 0.000 0.646 13 A CB -0.428 18.575 19.000 0.005 0.000 0.806 13 A HN 0.564 nan 8.150 nan 0.000 0.448 14 K N -0.386 120.025 120.400 0.018 0.000 2.365 14 K HA 0.116 4.434 4.320 -0.003 0.000 0.197 14 K C -0.194 176.460 176.600 0.089 0.000 1.042 14 K CA 0.059 56.368 56.287 0.037 0.000 0.987 14 K CB 0.115 32.592 32.500 -0.037 0.000 0.779 14 K HN 0.292 nan 8.250 nan 0.000 0.484 15 V N 2.625 122.562 119.914 0.039 0.000 2.470 15 V HA -0.039 4.080 4.120 -0.003 0.000 0.276 15 V C 1.212 177.303 176.094 -0.004 0.000 1.040 15 V CA 0.046 62.353 62.300 0.011 0.000 1.008 15 V CB 1.096 32.913 31.823 -0.012 0.000 0.990 15 V HN 0.091 nan 8.190 nan 0.000 0.477 16 V N 1.487 121.380 119.914 -0.035 0.000 3.661 16 V HA 0.351 4.469 4.120 -0.003 0.000 0.271 16 V C 0.403 176.413 176.094 -0.140 0.000 1.315 16 V CA 0.438 62.691 62.300 -0.078 0.000 1.072 16 V CB -0.064 31.697 31.823 -0.103 0.000 0.830 16 V HN 0.832 nan 8.190 nan 0.000 0.443 17 Q N -0.094 119.577 119.800 -0.215 0.000 2.320 17 Q HA 0.546 4.885 4.340 -0.003 0.000 0.272 17 Q C -0.121 175.758 176.000 -0.202 0.000 1.023 17 Q CA 0.259 55.890 55.803 -0.287 0.000 0.855 17 Q CB 2.036 30.395 28.738 -0.631 0.000 1.367 17 Q HN 0.917 nan 8.270 nan 0.000 0.406 18 G N 1.577 110.302 108.800 -0.125 0.000 2.725 18 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.220 18 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.220 18 G C -1.002 173.870 174.900 -0.047 0.000 1.357 18 G CA -0.170 44.887 45.100 -0.072 0.000 0.866 18 G HN 0.829 nan 8.290 nan 0.000 0.548 19 S N -1.490 114.193 115.700 -0.028 0.000 2.547 19 S HA 0.623 5.092 4.470 -0.003 0.000 0.281 19 S C 1.386 175.981 174.600 -0.009 0.000 1.118 19 S CA 0.003 58.193 58.200 -0.017 0.000 0.947 19 S CB 1.497 64.690 63.200 -0.012 0.000 1.053 19 S HN 1.062 nan 8.310 nan 0.000 0.482 20 L N 2.438 123.659 121.223 -0.004 0.000 2.191 20 L HA -0.037 4.301 4.340 -0.003 0.000 0.212 20 L C 1.562 178.437 176.870 0.007 0.000 1.103 20 L CA 1.047 55.888 54.840 0.003 0.000 0.769 20 L CB -0.286 41.776 42.059 0.005 0.000 0.908 20 L HN 0.656 nan 8.230 nan 0.000 0.438 21 D N -0.649 119.753 120.400 0.005 0.000 2.277 21 D HA -0.089 4.549 4.640 -0.003 0.000 0.208 21 D C 2.337 178.641 176.300 0.007 0.000 0.962 21 D CA 1.404 55.408 54.000 0.007 0.000 0.865 21 D CB 0.193 40.996 40.800 0.005 0.000 0.939 21 D HN 0.374 nan 8.370 nan 0.000 0.510 22 S N -0.039 115.663 115.700 0.004 0.000 2.446 22 S HA 0.003 4.471 4.470 -0.003 0.000 0.225 22 S C 1.236 175.838 174.600 0.005 0.000 1.016 22 S CA -0.099 58.103 58.200 0.003 0.000 0.943 22 S CB -0.323 62.876 63.200 -0.002 0.000 0.786 22 S HN 0.102 nan 8.310 nan 0.000 0.508 23 L N 2.728 123.954 121.223 0.006 0.000 2.485 23 L HA 0.283 4.621 4.340 -0.003 0.000 0.275 23 L C -2.332 174.548 176.870 0.018 0.000 1.207 23 L CA -1.825 53.019 54.840 0.007 0.000 0.855 23 L CB -0.391 41.674 42.059 0.010 0.000 1.114 23 L HN 0.057 nan 8.230 nan 0.000 0.485 24 P HA -0.037 nan 4.420 nan 0.000 0.266 24 P C 0.157 177.498 177.300 0.067 0.000 1.195 24 P CA -0.116 63.009 63.100 0.041 0.000 0.768 24 P CB 0.619 32.346 31.700 0.045 0.000 0.838 25 Q N 4.149 123.991 119.800 0.071 0.000 2.082 25 Q HA -0.273 4.066 4.340 -0.003 0.000 0.211 25 Q C 1.969 178.044 176.000 0.125 0.000 1.002 25 Q CA 2.842 58.693 55.803 0.080 0.000 0.868 25 Q CB -1.210 27.566 28.738 0.063 0.000 0.931 25 Q HN 0.551 nan 8.270 nan 0.000 0.414 26 A N -1.008 121.914 122.820 0.170 0.000 2.019 26 A HA -0.096 4.222 4.320 -0.003 0.000 0.219 26 A C 2.233 180.076 177.584 0.431 0.000 1.164 26 A CA 1.504 53.698 52.037 0.262 0.000 0.644 26 A CB -0.530 18.622 19.000 0.253 0.000 0.805 26 A HN 0.282 nan 8.150 nan 0.000 0.449 27 V N -0.227 119.866 119.914 0.299 0.000 2.323 27 V HA -0.198 3.920 4.120 -0.003 0.000 0.244 27 V C 2.576 178.774 176.094 0.173 0.000 1.041 27 V CA 1.995 64.375 62.300 0.133 0.000 1.025 27 V CB -0.780 30.974 31.823 -0.115 0.000 0.656 27 V HN 0.631 nan 8.190 nan 0.000 0.451 28 R N 0.139 120.710 120.500 0.119 0.000 2.103 28 R HA -0.229 4.109 4.340 -0.003 0.000 0.242 28 R C 2.300 178.667 176.300 0.112 0.000 1.142 28 R CA 2.196 58.349 56.100 0.089 0.000 0.960 28 R CB -0.175 30.162 30.300 0.063 0.000 0.858 28 R HN 0.638 nan 8.270 nan 0.000 0.439 29 E N -0.596 119.697 120.200 0.155 0.000 2.072 29 E HA -0.195 4.153 4.350 -0.003 0.000 0.191 29 E C 1.731 178.460 176.600 0.215 0.000 0.985 29 E CA 1.135 57.627 56.400 0.153 0.000 0.801 29 E CB -0.238 29.547 29.700 0.140 0.000 0.750 29 E HN 0.265 nan 8.360 nan 0.000 0.452 30 F N 1.754 121.790 119.950 0.144 0.000 2.095 30 F HA -0.206 4.320 4.527 -0.002 0.000 0.298 30 F C 2.034 177.904 175.800 0.117 0.000 1.104 30 F CA 1.033 59.131 58.000 0.163 0.000 1.232 30 F CB -0.427 38.758 39.000 0.308 0.000 0.987 30 F HN 0.014 nan 8.300 nan 0.000 0.475 31 L N 0.868 122.060 121.223 -0.051 0.000 2.017 31 L HA -0.169 4.169 4.340 -0.003 0.000 0.208 31 L C 2.210 179.022 176.870 -0.096 0.000 1.073 31 L CA 2.057 56.803 54.840 -0.157 0.000 0.745 31 L CB -1.257 40.774 42.059 -0.046 0.000 0.894 31 L HN 0.261 nan 8.230 nan 0.000 0.432 32 E N -0.522 119.668 120.200 -0.018 0.000 2.058 32 E HA -0.236 4.113 4.350 -0.003 0.000 0.194 32 E C 1.953 178.550 176.600 -0.004 0.000 0.997 32 E CA 1.375 57.773 56.400 -0.003 0.000 0.801 32 E CB -0.166 29.548 29.700 0.023 0.000 0.746 32 E HN 0.520 nan 8.360 nan 0.000 0.450 33 N N 0.767 119.475 118.700 0.013 0.000 2.104 33 N HA -0.124 4.615 4.740 -0.003 0.000 0.190 33 N C 1.373 176.889 175.510 0.010 0.000 1.024 33 N CA 0.998 54.066 53.050 0.030 0.000 0.853 33 N CB -0.259 38.274 38.487 0.076 0.000 1.008 33 N HN 0.185 nan 8.380 nan 0.000 0.424 34 N N 0.194 118.858 118.700 -0.059 0.000 2.376 34 N HA 0.073 4.811 4.740 -0.003 0.000 0.177 34 N C 1.464 176.954 175.510 -0.034 0.000 1.024 34 N CA 0.560 53.576 53.050 -0.058 0.000 0.893 34 N CB 0.081 38.457 38.487 -0.186 0.000 0.980 34 N HN 0.188 nan 8.380 nan 0.000 0.439 35 A N 1.399 124.188 122.820 -0.052 0.000 1.898 35 A HA -0.156 4.162 4.320 -0.003 0.000 0.216 35 A C 2.176 179.751 177.584 -0.016 0.000 1.181 35 A CA 1.438 53.455 52.037 -0.034 0.000 0.620 35 A CB -0.383 18.592 19.000 -0.041 0.000 0.819 35 A HN 0.196 nan 8.150 nan 0.000 0.442 36 E N -0.071 120.125 120.200 -0.007 0.000 2.077 36 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 36 E C 1.790 178.398 176.600 0.014 0.000 0.989 36 E CA 1.440 57.842 56.400 0.003 0.000 0.800 36 E CB -0.417 29.290 29.700 0.010 0.000 0.746 36 E HN 0.445 nan 8.360 nan 0.000 0.452 37 L N -0.193 121.049 121.223 0.031 0.000 2.005 37 L HA -0.098 4.241 4.340 -0.003 0.000 0.207 37 L C 2.149 179.044 176.870 0.042 0.000 1.072 37 L CA 1.969 56.839 54.840 0.050 0.000 0.744 37 L CB -0.730 41.386 42.059 0.095 0.000 0.895 37 L HN 0.300 nan 8.230 nan 0.000 0.433 38 C N -0.388 118.942 119.300 0.050 0.000 2.495 38 C HA 0.126 4.584 4.460 -0.003 0.000 0.275 38 C C 0.851 175.849 174.990 0.013 0.000 1.392 38 C CA -0.362 58.690 59.018 0.057 0.000 1.766 38 C CB -0.807 26.989 27.740 0.092 0.000 1.933 38 C HN 0.690 nan 8.230 nan 0.000 0.519 39 Q N -0.553 119.244 119.800 -0.005 0.000 2.452 39 Q HA -0.153 4.185 4.340 -0.003 0.000 0.318 39 Q C -2.371 173.601 176.000 -0.045 0.000 1.386 39 Q CA 0.719 56.505 55.803 -0.027 0.000 0.872 39 Q CB -1.670 27.052 28.738 -0.027 0.000 1.151 39 Q HN 0.470 nan 8.270 nan 0.000 0.417 40 P HA 0.063 nan 4.420 nan 0.000 0.272 40 P C 0.456 177.681 177.300 -0.126 0.000 1.223 40 P CA -0.151 62.907 63.100 -0.071 0.000 0.784 40 P CB 0.703 32.366 31.700 -0.062 0.000 0.923 41 D N -0.139 120.159 120.400 -0.170 0.000 2.149 41 D HA -0.055 4.583 4.640 -0.003 0.000 0.201 41 D C 0.260 176.151 176.300 -0.682 0.000 0.972 41 D CA 1.744 55.518 54.000 -0.377 0.000 0.835 41 D CB -0.201 40.401 40.800 -0.331 0.000 0.966 41 D HN 0.583 nan 8.370 nan 0.000 0.476 42 H N -1.719 117.309 119.070 -0.070 0.000 2.928 42 H HA 0.452 5.006 4.556 -0.003 0.000 0.371 42 H C -0.655 174.606 175.328 -0.110 0.000 1.186 42 H CA -0.898 55.102 56.048 -0.080 0.000 1.134 42 H CB 1.902 31.618 29.762 -0.076 0.000 1.824 42 H HN -0.250 nan 8.280 nan 0.000 0.554 43 I N 1.548 122.142 120.570 0.040 0.000 2.378 43 I HA 0.162 4.331 4.170 -0.003 0.000 0.291 43 I C -0.392 175.724 176.117 -0.001 0.000 0.992 43 I CA -0.216 61.074 61.300 -0.016 0.000 1.154 43 I CB 0.943 38.936 38.000 -0.013 0.000 1.315 43 I HN 0.724 nan 8.210 nan 0.000 0.448 44 H N 6.382 125.361 119.070 -0.150 0.000 2.638 44 H HA 0.568 5.123 4.556 -0.003 0.000 0.317 44 H C -0.839 174.503 175.328 0.023 0.000 1.006 44 H CA -0.569 55.432 56.048 -0.078 0.000 1.222 44 H CB 1.071 30.748 29.762 -0.142 0.000 1.419 44 H HN 0.494 nan 8.280 nan 0.000 0.489 45 I N 5.992 126.591 120.570 0.048 0.000 2.322 45 I HA 0.065 4.234 4.170 -0.003 0.000 0.292 45 I C 0.128 176.354 176.117 0.181 0.000 1.060 45 I CA -0.399 60.967 61.300 0.110 0.000 1.309 45 I CB 0.294 38.304 38.000 0.017 0.000 1.415 45 I HN 0.619 nan 8.210 nan 0.000 0.492 46 C N 5.267 124.758 119.300 0.319 0.000 2.648 46 C HA 0.032 4.490 4.460 -0.003 0.000 0.419 46 C C 1.510 176.591 174.990 0.151 0.000 1.352 46 C CA -0.356 58.840 59.018 0.297 0.000 1.816 46 C CB -0.365 27.499 27.740 0.207 0.000 2.598 46 C HN 0.826 nan 8.230 nan 0.000 0.598 47 D N 0.094 120.572 120.400 0.130 0.000 2.407 47 D HA 0.168 4.806 4.640 -0.003 0.000 0.208 47 D C 1.453 177.788 176.300 0.057 0.000 1.083 47 D CA 0.651 54.693 54.000 0.070 0.000 0.844 47 D CB -0.238 40.588 40.800 0.044 0.000 0.967 47 D HN 0.922 nan 8.370 nan 0.000 0.506 48 G N 0.581 109.418 108.800 0.063 0.000 2.162 48 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.260 48 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.260 48 G C 0.441 175.357 174.900 0.027 0.000 0.976 48 G CA 0.648 45.769 45.100 0.036 0.000 0.655 48 G HN 0.861 nan 8.290 nan 0.000 0.533 49 S N -0.681 115.039 115.700 0.034 0.000 2.593 49 S HA 0.508 4.977 4.470 -0.003 0.000 0.269 49 S C 1.105 175.719 174.600 0.024 0.000 1.334 49 S CA 0.460 58.677 58.200 0.028 0.000 1.015 49 S CB 1.651 64.870 63.200 0.032 0.000 0.912 49 S HN 0.377 nan 8.310 nan 0.000 0.541 50 E N 1.027 121.242 120.200 0.024 0.000 2.077 50 E HA -0.180 4.169 4.350 -0.003 0.000 0.193 50 E C 1.850 178.466 176.600 0.027 0.000 0.989 50 E CA 1.621 58.036 56.400 0.026 0.000 0.800 50 E CB -0.185 29.534 29.700 0.033 0.000 0.746 50 E HN 0.789 nan 8.360 nan 0.000 0.452 51 E N 0.926 121.145 120.200 0.031 0.000 2.058 51 E HA -0.241 4.108 4.350 -0.003 0.000 0.194 51 E C 1.938 178.559 176.600 0.035 0.000 0.997 51 E CA 1.360 57.780 56.400 0.034 0.000 0.801 51 E CB -0.113 29.607 29.700 0.033 0.000 0.746 51 E HN 0.290 nan 8.360 nan 0.000 0.450 52 E N 0.500 120.726 120.200 0.043 0.000 2.077 52 E HA -0.276 4.072 4.350 -0.003 0.000 0.193 52 E C 1.922 178.527 176.600 0.008 0.000 0.989 52 E CA 1.351 57.788 56.400 0.061 0.000 0.800 52 E CB -0.064 29.698 29.700 0.102 0.000 0.746 52 E HN 0.115 nan 8.360 nan 0.000 0.452 53 N N -0.050 118.641 118.700 -0.015 0.000 2.058 53 N HA -0.112 4.626 4.740 -0.003 0.000 0.191 53 N C 1.881 177.340 175.510 -0.085 0.000 1.037 53 N CA 1.973 54.983 53.050 -0.066 0.000 0.848 53 N CB -0.762 37.696 38.487 -0.049 0.000 1.021 53 N HN 0.237 nan 8.380 nan 0.000 0.422 54 G N 0.363 109.145 108.800 -0.029 0.000 2.469 54 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.219 54 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.219 54 G C 1.678 176.557 174.900 -0.035 0.000 1.150 54 G CA 0.705 45.799 45.100 -0.011 0.000 0.763 54 G HN 0.324 nan 8.290 nan 0.000 0.561 55 R N -0.423 120.066 120.500 -0.018 0.000 2.075 55 R HA 0.102 4.440 4.340 -0.003 0.000 0.232 55 R C 2.646 178.917 176.300 -0.049 0.000 1.126 55 R CA 0.878 56.973 56.100 -0.008 0.000 0.963 55 R CB -0.383 29.936 30.300 0.032 0.000 0.858 55 R HN 0.356 nan 8.270 nan 0.000 0.435 56 L N 0.495 121.660 121.223 -0.096 0.000 2.109 56 L HA -0.136 4.202 4.340 -0.003 0.000 0.207 56 L C 2.313 179.050 176.870 -0.222 0.000 1.086 56 L CA 0.898 55.646 54.840 -0.152 0.000 0.760 56 L CB -0.375 41.547 42.059 -0.227 0.000 0.910 56 L HN 0.174 nan 8.230 nan 0.000 0.437 57 L N -0.326 120.701 121.223 -0.326 0.000 1.994 57 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 57 L C 2.740 179.344 176.870 -0.443 0.000 1.071 57 L CA 1.581 56.056 54.840 -0.608 0.000 0.745 57 L CB -1.350 40.126 42.059 -0.971 0.000 0.892 57 L HN 0.305 nan 8.230 nan 0.000 0.431 58 G N -0.858 107.812 108.800 -0.217 0.000 2.476 58 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.218 58 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.218 58 G C 1.520 176.408 174.900 -0.019 0.000 1.164 58 G CA 0.670 45.746 45.100 -0.040 0.000 0.768 58 G HN 0.416 nan 8.290 nan 0.000 0.560 59 Q N -0.676 119.100 119.800 -0.040 0.000 2.084 59 Q HA 0.057 4.395 4.340 -0.003 0.000 0.202 59 Q C 2.682 178.677 176.000 -0.009 0.000 0.978 59 Q CA 1.150 56.947 55.803 -0.010 0.000 0.844 59 Q CB -0.196 28.540 28.738 -0.003 0.000 0.898 59 Q HN 0.460 nan 8.270 nan 0.000 0.426 60 M N 0.148 119.715 119.600 -0.055 0.000 2.229 60 M HA -0.182 4.297 4.480 -0.003 0.000 0.264 60 M C 2.070 178.391 176.300 0.037 0.000 1.063 60 M CA 1.191 56.477 55.300 -0.024 0.000 1.114 60 M CB -0.084 32.473 32.600 -0.070 0.000 1.387 60 M HN 0.234 nan 8.290 nan 0.000 0.420 61 E N 0.400 120.623 120.200 0.039 0.000 2.047 61 E HA -0.202 4.146 4.350 -0.003 0.000 0.191 61 E C 1.785 178.459 176.600 0.123 0.000 0.987 61 E CA 1.014 57.508 56.400 0.157 0.000 0.799 61 E CB 0.165 30.027 29.700 0.270 0.000 0.752 61 E HN 0.389 nan 8.360 nan 0.000 0.449 62 E N 0.618 120.869 120.200 0.086 0.000 2.070 62 E HA -0.202 4.146 4.350 -0.003 0.000 0.197 62 E C 1.847 178.487 176.600 0.066 0.000 1.004 62 E CA 1.013 57.456 56.400 0.071 0.000 0.805 62 E CB -0.106 29.626 29.700 0.053 0.000 0.744 62 E HN 0.339 nan 8.360 nan 0.000 0.451 63 E N -0.580 119.657 120.200 0.061 0.000 2.502 63 E HA 0.007 4.355 4.350 -0.003 0.000 0.194 63 E C 0.849 177.492 176.600 0.073 0.000 1.062 63 E CA 0.496 56.931 56.400 0.058 0.000 0.867 63 E CB 0.377 30.105 29.700 0.047 0.000 0.888 63 E HN 0.418 nan 8.360 nan 0.000 0.510 64 G N 1.472 110.327 108.800 0.092 0.000 2.148 64 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.254 64 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.254 64 G C 0.967 175.946 174.900 0.132 0.000 0.981 64 G CA 0.540 45.706 45.100 0.110 0.000 0.670 64 G HN 0.345 nan 8.290 nan 0.000 0.528 65 I N -0.610 120.037 120.570 0.129 0.000 2.286 65 I HA 0.133 4.302 4.170 -0.003 0.000 0.245 65 I C 1.458 177.703 176.117 0.214 0.000 1.104 65 I CA 1.099 62.494 61.300 0.158 0.000 1.397 65 I CB -0.114 37.950 38.000 0.108 0.000 1.072 65 I HN 0.144 nan 8.210 nan 0.000 0.417 66 L N 0.296 121.648 121.223 0.215 0.000 2.341 66 L HA 0.494 4.832 4.340 -0.003 0.000 0.267 66 L C -0.295 176.790 176.870 0.357 0.000 1.009 66 L CA -0.671 54.356 54.840 0.312 0.000 0.819 66 L CB 2.024 44.272 42.059 0.316 0.000 1.323 66 L HN -0.006 nan 8.230 nan 0.000 0.425 67 R N 1.106 121.835 120.500 0.382 0.000 2.589 67 R HA 0.482 4.820 4.340 -0.003 0.000 0.293 67 R C -0.714 175.768 176.300 0.302 0.000 0.963 67 R CA -1.072 55.211 56.100 0.305 0.000 0.905 67 R CB 2.361 32.776 30.300 0.192 0.000 1.144 67 R HN 0.427 nan 8.270 nan 0.000 0.459 68 R N 2.079 122.625 120.500 0.078 0.000 2.491 68 R HA 0.121 4.459 4.340 -0.003 0.000 0.283 68 R C -0.595 175.573 176.300 -0.220 0.000 1.072 68 R CA 0.095 55.944 56.100 -0.418 0.000 1.048 68 R CB 0.382 30.374 30.300 -0.513 0.000 0.983 68 R HN 0.477 nan 8.270 nan 0.000 0.450 69 L N 6.881 127.955 121.223 -0.248 0.000 2.314 69 L HA 0.229 4.567 4.340 -0.003 0.000 0.275 69 L C 1.219 177.983 176.870 -0.176 0.000 1.068 69 L CA -0.264 54.522 54.840 -0.091 0.000 0.894 69 L CB 0.976 43.122 42.059 0.145 0.000 1.275 69 L HN 0.788 nan 8.230 nan 0.000 0.432 70 K N 1.558 121.832 120.400 -0.211 0.000 2.442 70 K HA -0.162 4.156 4.320 -0.003 0.000 0.198 70 K C 1.613 178.055 176.600 -0.264 0.000 1.042 70 K CA 0.941 57.103 56.287 -0.209 0.000 0.958 70 K CB 0.094 32.499 32.500 -0.157 0.000 0.766 70 K HN 0.382 nan 8.250 nan 0.000 0.474 71 K N 0.184 120.310 120.400 -0.457 0.000 2.365 71 K HA -0.046 4.272 4.320 -0.003 0.000 0.199 71 K C -0.465 175.746 176.600 -0.648 0.000 1.045 71 K CA 0.622 56.511 56.287 -0.663 0.000 0.962 71 K CB 0.098 31.995 32.500 -1.005 0.000 0.759 71 K HN 0.231 nan 8.250 nan 0.000 0.469 72 Y N -0.642 119.621 120.300 -0.062 0.000 2.630 72 Y HA 0.212 4.761 4.550 -0.003 0.000 0.337 72 Y C -0.491 175.386 175.900 -0.039 0.000 1.051 72 Y CA -1.732 56.350 58.100 -0.031 0.000 1.121 72 Y CB 0.767 39.235 38.460 0.012 0.000 1.299 72 Y HN -0.157 nan 8.280 nan 0.000 0.498 73 D N 1.699 122.206 120.400 0.178 0.000 2.352 73 D HA 0.039 4.678 4.640 -0.003 0.000 0.245 73 D C -0.010 176.356 176.300 0.110 0.000 1.224 73 D CA 0.310 54.371 54.000 0.102 0.000 0.879 73 D CB -0.214 40.641 40.800 0.092 0.000 1.057 73 D HN 0.625 nan 8.370 nan 0.000 0.491 74 N N 2.680 121.417 118.700 0.063 0.000 2.738 74 N HA -0.211 4.527 4.740 -0.003 0.000 0.249 74 N C -1.529 174.068 175.510 0.146 0.000 1.047 74 N CA 0.449 53.577 53.050 0.129 0.000 0.707 74 N CB -1.521 37.106 38.487 0.233 0.000 0.937 74 N HN 0.308 nan 8.380 nan 0.000 0.545 75 C N 0.163 119.442 119.300 -0.036 0.000 2.391 75 C HA 0.791 5.249 4.460 -0.003 0.000 0.339 75 C C 0.001 174.876 174.990 -0.192 0.000 1.205 75 C CA -0.513 58.579 59.018 0.123 0.000 1.937 75 C CB 0.300 28.250 27.740 0.349 0.000 2.341 75 C HN 0.513 nan 8.230 nan 0.000 0.516 76 W N 1.784 123.275 121.300 0.319 0.000 3.033 76 W HA 0.685 5.344 4.660 -0.003 0.000 0.336 76 W C -0.891 175.841 176.519 0.356 0.000 1.173 76 W CA -0.700 56.810 57.345 0.276 0.000 1.185 76 W CB 1.054 30.632 29.460 0.196 0.000 1.425 76 W HN 0.358 nan 8.180 nan 0.000 0.536 77 L N 2.586 124.125 121.223 0.527 0.000 2.381 77 L HA 0.914 5.253 4.340 -0.003 0.000 0.274 77 L C -0.768 176.329 176.870 0.378 0.000 0.988 77 L CA -0.748 54.350 54.840 0.429 0.000 0.824 77 L CB 1.248 43.492 42.059 0.309 0.000 1.263 77 L HN 0.514 nan 8.230 nan 0.000 0.410 78 A N 6.079 129.115 122.820 0.359 0.000 2.317 78 A HA 0.802 5.120 4.320 -0.003 0.000 0.327 78 A C -1.207 176.472 177.584 0.158 0.000 1.178 78 A CA -0.544 51.661 52.037 0.279 0.000 0.817 78 A CB 0.720 19.913 19.000 0.321 0.000 1.189 78 A HN 0.731 nan 8.150 nan 0.000 0.489 79 L N 2.469 123.764 121.223 0.121 0.000 2.322 79 L HA 0.552 4.891 4.340 -0.003 0.000 0.281 79 L C 0.772 177.576 176.870 -0.109 0.000 1.014 79 L CA -0.610 54.267 54.840 0.062 0.000 0.815 79 L CB 2.144 44.272 42.059 0.115 0.000 1.247 79 L HN 0.926 nan 8.230 nan 0.000 0.421 80 T N -2.450 111.905 114.554 -0.333 0.000 2.923 80 T HA 0.236 4.584 4.350 -0.003 0.000 0.281 80 T C -0.162 174.334 174.700 -0.341 0.000 0.995 80 T CA -0.863 60.706 62.100 -0.884 0.000 0.985 80 T CB 1.720 69.708 68.868 -1.466 0.000 1.114 80 T HN 0.455 nan 8.240 nan 0.000 0.548 81 D N 1.953 122.171 120.400 -0.303 0.000 2.417 81 D HA 0.113 4.752 4.640 -0.003 0.000 0.250 81 D C -1.077 175.202 176.300 -0.036 0.000 1.166 81 D CA -1.813 52.178 54.000 -0.014 0.000 0.881 81 D CB 1.376 42.290 40.800 0.189 0.000 1.164 81 D HN 0.283 nan 8.370 nan 0.000 0.467 82 P HA -0.138 nan 4.420 nan 0.000 0.222 82 P C 0.910 178.248 177.300 0.064 0.000 1.142 82 P CA 0.856 64.027 63.100 0.118 0.000 0.788 82 P CB 0.271 32.011 31.700 0.068 0.000 0.767 83 R N -0.646 119.881 120.500 0.044 0.000 2.275 83 R HA 0.022 4.360 4.340 -0.003 0.000 0.199 83 R C 0.329 176.648 176.300 0.031 0.000 0.989 83 R CA 0.447 56.575 56.100 0.046 0.000 1.016 83 R CB -0.076 30.262 30.300 0.064 0.000 0.918 83 R HN 0.086 nan 8.270 nan 0.000 0.473 84 D N 0.084 120.486 120.400 0.003 0.000 2.400 84 D HA 0.062 4.700 4.640 -0.003 0.000 0.272 84 D C 0.236 176.407 176.300 -0.216 0.000 1.220 84 D CA -0.292 53.725 54.000 0.029 0.000 0.897 84 D CB 1.186 42.167 40.800 0.301 0.000 1.134 84 D HN -0.048 nan 8.370 nan 0.000 0.507 85 V N 0.182 119.809 119.914 -0.479 0.000 3.398 85 V HA 0.863 4.982 4.120 -0.003 0.000 0.298 85 V C 0.374 175.569 176.094 -1.499 0.000 1.496 85 V CA 0.260 61.942 62.300 -1.030 0.000 1.044 85 V CB -0.099 31.122 31.823 -1.003 0.000 0.880 85 V HN 0.439 nan 8.190 nan 0.000 0.443 86 A N 0.316 122.552 122.820 -0.973 0.000 2.599 86 A HA 0.667 4.986 4.320 -0.003 0.000 0.294 86 A C -0.348 177.222 177.584 -0.024 0.000 1.055 86 A CA -0.819 50.951 52.037 -0.446 0.000 0.683 86 A CB 1.139 20.022 19.000 -0.195 0.000 1.278 86 A HN 0.353 nan 8.150 nan 0.000 0.412 87 R N 0.635 121.239 120.500 0.173 0.000 2.537 87 R HA 0.196 4.534 4.340 -0.003 0.000 0.281 87 R C -0.816 175.551 176.300 0.112 0.000 0.988 87 R CA 0.536 56.752 56.100 0.193 0.000 1.077 87 R CB 0.008 30.446 30.300 0.231 0.000 0.932 87 R HN 0.676 nan 8.270 nan 0.000 0.409 88 I N 4.410 125.050 120.570 0.117 0.000 2.464 88 I HA 0.070 4.238 4.170 -0.003 0.000 0.277 88 I C 0.980 177.147 176.117 0.083 0.000 1.040 88 I CA -0.209 61.141 61.300 0.084 0.000 1.153 88 I CB 1.160 39.210 38.000 0.085 0.000 1.274 88 I HN 0.864 nan 8.210 nan 0.000 0.469 89 E N 3.318 123.545 120.200 0.045 0.000 2.110 89 E HA -0.221 4.127 4.350 -0.003 0.000 0.193 89 E C 1.737 178.364 176.600 0.045 0.000 0.988 89 E CA 1.807 58.220 56.400 0.023 0.000 0.804 89 E CB 0.204 29.879 29.700 -0.041 0.000 0.745 89 E HN 0.790 nan 8.360 nan 0.000 0.458 90 S N -0.359 115.369 115.700 0.046 0.000 2.507 90 S HA -0.040 4.428 4.470 -0.003 0.000 0.235 90 S C 1.323 175.966 174.600 0.073 0.000 0.988 90 S CA 0.539 58.770 58.200 0.052 0.000 0.944 90 S CB 0.077 63.304 63.200 0.045 0.000 0.762 90 S HN 0.115 nan 8.310 nan 0.000 0.526 91 K N 1.240 121.696 120.400 0.093 0.000 2.455 91 K HA 0.265 4.584 4.320 -0.003 0.000 0.206 91 K C -0.470 176.218 176.600 0.147 0.000 1.027 91 K CA 0.074 56.432 56.287 0.118 0.000 1.113 91 K CB 0.871 33.449 32.500 0.129 0.000 0.850 91 K HN 0.274 nan 8.250 nan 0.000 0.503 92 T N 1.747 116.384 114.554 0.139 0.000 2.779 92 T HA 0.428 4.777 4.350 -0.003 0.000 0.280 92 T C -0.273 174.528 174.700 0.168 0.000 0.987 92 T CA -0.658 61.551 62.100 0.182 0.000 0.966 92 T CB 1.778 70.754 68.868 0.180 0.000 0.933 92 T HN 0.039 nan 8.240 nan 0.000 0.442 93 V N 1.398 121.440 119.914 0.213 0.000 3.007 93 V HA 0.776 4.895 4.120 -0.003 0.000 0.311 93 V C -1.081 175.143 176.094 0.217 0.000 1.120 93 V CA -1.193 61.205 62.300 0.163 0.000 0.980 93 V CB 1.829 33.710 31.823 0.097 0.000 1.033 93 V HN 0.837 nan 8.190 nan 0.000 0.429 94 I N 2.488 123.142 120.570 0.139 0.000 2.441 94 I HA 0.606 4.775 4.170 -0.003 0.000 0.295 94 I C -0.774 175.380 176.117 0.061 0.000 0.994 94 I CA -1.068 60.308 61.300 0.128 0.000 1.144 94 I CB 2.229 40.299 38.000 0.116 0.000 1.314 94 I HN 0.481 nan 8.210 nan 0.000 0.445 95 V N 4.691 124.593 119.914 -0.021 0.000 2.357 95 V HA 0.529 4.647 4.120 -0.003 0.000 0.284 95 V C 0.023 176.147 176.094 0.050 0.000 1.018 95 V CA -0.324 61.914 62.300 -0.102 0.000 0.841 95 V CB 1.303 32.956 31.823 -0.283 0.000 0.991 95 V HN 0.913 nan 8.190 nan 0.000 0.437 96 T N 0.429 115.130 114.554 0.245 0.000 2.896 96 T HA 0.370 4.719 4.350 -0.003 0.000 0.297 96 T C 0.547 175.481 174.700 0.390 0.000 1.108 96 T CA -0.585 61.684 62.100 0.282 0.000 1.004 96 T CB 2.158 71.189 68.868 0.271 0.000 1.159 96 T HN 0.409 nan 8.240 nan 0.000 0.499 97 Q N 0.185 120.116 119.800 0.219 0.000 2.077 97 Q HA -0.116 4.223 4.340 -0.003 0.000 0.206 97 Q C -0.018 176.121 176.000 0.232 0.000 0.989 97 Q CA 1.487 57.408 55.803 0.196 0.000 0.853 97 Q CB 0.149 28.945 28.738 0.096 0.000 0.907 97 Q HN 0.628 nan 8.270 nan 0.000 0.418 98 E N 0.101 120.371 120.200 0.117 0.000 2.151 98 E HA 0.015 4.364 4.350 -0.003 0.000 0.275 98 E C -0.190 176.194 176.600 -0.360 0.000 0.936 98 E CA -0.194 56.161 56.400 -0.076 0.000 0.777 98 E CB 1.595 31.244 29.700 -0.084 0.000 1.108 98 E HN 0.332 nan 8.360 nan 0.000 0.401 99 Q N 3.393 122.617 119.800 -0.962 0.000 2.096 99 Q HA -0.211 4.128 4.340 -0.003 0.000 0.204 99 Q C 1.834 177.413 176.000 -0.701 0.000 0.982 99 Q CA 1.555 56.351 55.803 -1.678 0.000 0.850 99 Q CB 0.137 27.816 28.738 -1.765 0.000 0.901 99 Q HN 0.405 nan 8.270 nan 0.000 0.422 100 R N -0.000 120.245 120.500 -0.425 0.000 2.159 100 R HA -0.153 4.186 4.340 -0.003 0.000 0.237 100 R C 1.223 177.444 176.300 -0.132 0.000 1.131 100 R CA 1.570 57.533 56.100 -0.228 0.000 0.982 100 R CB 0.012 30.211 30.300 -0.168 0.000 0.868 100 R HN 0.398 nan 8.270 nan 0.000 0.453 101 D N -0.963 119.369 120.400 -0.114 0.000 2.219 101 D HA -0.091 4.547 4.640 -0.003 0.000 0.205 101 D C 1.404 177.735 176.300 0.051 0.000 0.970 101 D CA 1.343 55.334 54.000 -0.014 0.000 0.851 101 D CB 0.077 40.877 40.800 -0.001 0.000 0.943 101 D HN 0.230 nan 8.370 nan 0.000 0.488 102 T N -0.248 114.313 114.554 0.011 0.000 2.953 102 T HA 0.099 4.447 4.350 -0.003 0.000 0.247 102 T C 0.865 175.588 174.700 0.039 0.000 1.029 102 T CA 0.389 62.542 62.100 0.089 0.000 1.144 102 T CB 0.635 69.629 68.868 0.211 0.000 0.870 102 T HN -0.033 nan 8.240 nan 0.000 0.446 103 V N -0.533 119.360 119.914 -0.035 0.000 2.971 103 V HA 0.576 4.695 4.120 -0.003 0.000 0.309 103 V C -3.230 172.809 176.094 -0.092 0.000 1.130 103 V CA -3.238 59.033 62.300 -0.047 0.000 0.964 103 V CB 1.801 33.619 31.823 -0.009 0.000 1.029 103 V HN -0.118 nan 8.190 nan 0.000 0.427 104 P HA 0.313 nan 4.420 nan 0.000 0.272 104 P C -0.541 176.703 177.300 -0.093 0.000 1.223 104 P CA -0.209 62.835 63.100 -0.093 0.000 0.784 104 P CB 0.375 32.023 31.700 -0.087 0.000 0.923 105 I N 4.108 124.619 120.570 -0.098 0.000 2.363 105 I HA 0.160 4.328 4.170 -0.003 0.000 0.292 105 I C -1.816 174.257 176.117 -0.074 0.000 1.075 105 I CA -2.327 58.922 61.300 -0.085 0.000 1.333 105 I CB 0.143 38.089 38.000 -0.089 0.000 1.415 105 I HN 0.178 nan 8.210 nan 0.000 0.502 106 P HA 0.191 nan 4.420 nan 0.000 0.274 106 P C 0.443 177.705 177.300 -0.062 0.000 1.246 106 P CA -0.488 62.565 63.100 -0.078 0.000 0.795 106 P CB 1.400 33.052 31.700 -0.079 0.000 1.006 107 K N -0.400 119.961 120.400 -0.065 0.000 2.057 107 K HA -0.017 4.302 4.320 -0.003 0.000 0.206 107 K C 1.044 177.622 176.600 -0.037 0.000 1.050 107 K CA 1.618 57.877 56.287 -0.048 0.000 0.935 107 K CB -0.268 32.204 32.500 -0.047 0.000 0.715 107 K HN 0.701 nan 8.250 nan 0.000 0.439 108 T N -3.225 111.306 114.554 -0.039 0.000 2.864 108 T HA 0.579 4.927 4.350 -0.003 0.000 0.299 108 T C 0.339 175.024 174.700 -0.025 0.000 1.166 108 T CA -0.375 61.710 62.100 -0.026 0.000 1.007 108 T CB 2.240 71.096 68.868 -0.020 0.000 1.219 108 T HN 0.383 nan 8.240 nan 0.000 0.506 109 G N 0.593 109.386 108.800 -0.012 0.000 2.645 109 G HA2 -0.105 3.854 3.960 -0.003 0.000 0.246 109 G HA3 -0.105 3.854 3.960 -0.003 0.000 0.246 109 G C -0.807 174.091 174.900 -0.003 0.000 1.322 109 G CA -0.177 44.921 45.100 -0.005 0.000 0.898 109 G HN 1.032 nan 8.290 nan 0.000 0.573 110 L N 0.174 121.400 121.223 0.004 0.000 2.322 110 L HA 0.561 4.899 4.340 -0.003 0.000 0.279 110 L C 1.268 178.137 176.870 -0.001 0.000 1.036 110 L CA -0.460 54.387 54.840 0.012 0.000 0.807 110 L CB 1.787 43.861 42.059 0.026 0.000 1.226 110 L HN 0.753 nan 8.230 nan 0.000 0.433 111 S N 1.106 116.804 115.700 -0.002 0.000 2.552 111 S HA -0.013 4.456 4.470 -0.003 0.000 0.289 111 S C 0.589 175.187 174.600 -0.003 0.000 1.304 111 S CA 0.025 58.213 58.200 -0.020 0.000 1.063 111 S CB 0.429 63.622 63.200 -0.011 0.000 0.848 111 S HN 0.660 nan 8.310 nan 0.000 0.499 112 Q N 3.582 123.372 119.800 -0.016 0.000 2.220 112 Q HA 0.303 4.641 4.340 -0.003 0.000 0.205 112 Q C 0.692 176.701 176.000 0.015 0.000 0.865 112 Q CA 0.036 55.849 55.803 0.017 0.000 0.960 112 Q CB 0.237 29.016 28.738 0.069 0.000 1.097 112 Q HN 0.688 nan 8.270 nan 0.000 0.493 113 L N -0.908 120.313 121.223 -0.004 0.000 2.693 113 L HA 0.391 4.729 4.340 -0.003 0.000 0.235 113 L C 0.777 177.689 176.870 0.071 0.000 1.127 113 L CA -0.168 54.681 54.840 0.015 0.000 0.914 113 L CB 0.801 42.809 42.059 -0.085 0.000 1.193 113 L HN 0.164 nan 8.230 nan 0.000 0.502 114 G N 0.318 109.145 108.800 0.045 0.000 2.320 114 G HA2 0.316 4.275 3.960 -0.003 0.000 0.297 114 G HA3 0.316 4.275 3.960 -0.003 0.000 0.297 114 G C -1.534 173.414 174.900 0.081 0.000 1.344 114 G CA -0.958 44.178 45.100 0.061 0.000 0.851 114 G HN -0.015 nan 8.290 nan 0.000 0.567 115 R N -0.371 120.194 120.500 0.108 0.000 2.507 115 R HA 0.329 4.667 4.340 -0.003 0.000 0.298 115 R C -1.350 175.067 176.300 0.195 0.000 1.087 115 R CA -0.576 55.606 56.100 0.136 0.000 0.917 115 R CB 2.236 32.593 30.300 0.095 0.000 1.173 115 R HN 0.572 nan 8.270 nan 0.000 0.472 116 W N 5.667 126.989 121.300 0.037 0.000 2.376 116 W HA 0.467 5.125 4.660 -0.003 0.000 0.322 116 W C -0.792 175.761 176.519 0.055 0.000 1.160 116 W CA -0.763 56.607 57.345 0.041 0.000 1.218 116 W CB 1.103 30.580 29.460 0.029 0.000 1.205 116 W HN 0.385 nan 8.180 nan 0.000 0.559 117 M N 6.476 125.634 119.600 -0.736 0.000 2.259 117 M HA 0.271 4.749 4.480 -0.003 0.000 0.304 117 M C 0.031 175.621 176.300 -1.185 0.000 1.019 117 M CA -0.569 54.256 55.300 -0.792 0.000 0.922 117 M CB 1.529 33.971 32.600 -0.262 0.000 1.600 117 M HN 0.597 nan 8.290 nan 0.000 0.433 118 S N 2.983 117.946 115.700 -1.228 0.000 2.576 118 S HA 0.082 4.551 4.470 -0.003 0.000 0.272 118 S C 0.607 175.067 174.600 -0.234 0.000 1.352 118 S CA -0.005 57.777 58.200 -0.695 0.000 1.021 118 S CB 0.666 63.652 63.200 -0.356 0.000 0.887 118 S HN 0.865 nan 8.310 nan 0.000 0.542 119 E N 0.896 121.064 120.200 -0.053 0.000 2.110 119 E HA -0.218 4.130 4.350 -0.003 0.000 0.193 119 E C 1.951 178.582 176.600 0.051 0.000 0.988 119 E CA 1.431 57.850 56.400 0.031 0.000 0.804 119 E CB -0.165 29.565 29.700 0.051 0.000 0.745 119 E HN 0.925 nan 8.360 nan 0.000 0.458 120 E N 1.062 121.273 120.200 0.018 0.000 2.031 120 E HA -0.238 4.110 4.350 -0.003 0.000 0.193 120 E C 1.469 178.068 176.600 -0.001 0.000 0.994 120 E CA 1.538 57.945 56.400 0.012 0.000 0.800 120 E CB 0.097 29.804 29.700 0.012 0.000 0.752 120 E HN 0.107 nan 8.360 nan 0.000 0.447 121 D N -0.208 120.176 120.400 -0.027 0.000 2.144 121 D HA -0.156 4.483 4.640 -0.003 0.000 0.199 121 D C 1.586 177.893 176.300 0.012 0.000 0.984 121 D CA 0.737 54.720 54.000 -0.030 0.000 0.834 121 D CB -0.375 40.380 40.800 -0.076 0.000 0.955 121 D HN 0.224 nan 8.370 nan 0.000 0.465 122 F N 1.936 121.839 119.950 -0.080 0.000 2.186 122 F HA -0.117 4.408 4.527 -0.003 0.000 0.299 122 F C 2.069 177.887 175.800 0.030 0.000 1.090 122 F CA 1.137 59.119 58.000 -0.029 0.000 1.307 122 F CB 0.102 39.069 39.000 -0.055 0.000 1.019 122 F HN -0.166 nan 8.300 nan 0.000 0.489 123 E N 0.691 120.834 120.200 -0.096 0.000 2.051 123 E HA -0.228 4.121 4.350 -0.003 0.000 0.192 123 E C 2.170 178.701 176.600 -0.115 0.000 0.991 123 E CA 1.435 57.756 56.400 -0.132 0.000 0.799 123 E CB -0.343 29.340 29.700 -0.028 0.000 0.748 123 E HN 0.507 nan 8.360 nan 0.000 0.449 124 K N 0.658 121.005 120.400 -0.089 0.000 2.026 124 K HA -0.107 4.212 4.320 -0.003 0.000 0.208 124 K C 2.253 178.782 176.600 -0.118 0.000 1.048 124 K CA 1.253 57.495 56.287 -0.077 0.000 0.929 124 K CB -0.210 32.258 32.500 -0.052 0.000 0.713 124 K HN 0.040 nan 8.250 nan 0.000 0.439 125 A N 1.076 123.803 122.820 -0.156 0.000 1.902 125 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 125 A C 2.015 179.452 177.584 -0.245 0.000 1.181 125 A CA 1.249 53.182 52.037 -0.174 0.000 0.623 125 A CB -0.704 18.234 19.000 -0.104 0.000 0.818 125 A HN 0.364 nan 8.150 nan 0.000 0.443 126 F N 1.479 121.097 119.950 -0.554 0.000 2.102 126 F HA -0.190 4.336 4.527 -0.003 0.000 0.298 126 F C 1.961 177.648 175.800 -0.188 0.000 1.105 126 F CA 2.045 59.780 58.000 -0.441 0.000 1.239 126 F CB -0.196 38.351 39.000 -0.755 0.000 0.991 126 F HN 0.211 nan 8.300 nan 0.000 0.474 127 N N 0.671 119.312 118.700 -0.100 0.000 2.309 127 N HA -0.092 4.646 4.740 -0.003 0.000 0.182 127 N C 1.746 177.142 175.510 -0.191 0.000 1.018 127 N CA 1.166 54.144 53.050 -0.120 0.000 0.876 127 N CB -0.619 37.854 38.487 -0.024 0.000 0.972 127 N HN 0.409 nan 8.380 nan 0.000 0.434 128 A N 0.182 122.872 122.820 -0.216 0.000 2.206 128 A HA 0.088 4.406 4.320 -0.003 0.000 0.211 128 A C 2.050 179.424 177.584 -0.350 0.000 1.158 128 A CA 0.606 52.509 52.037 -0.223 0.000 0.761 128 A CB 0.091 18.983 19.000 -0.180 0.000 0.801 128 A HN 0.179 nan 8.150 nan 0.000 0.473 129 R N -2.837 117.341 120.500 -0.535 0.000 2.342 129 R HA 0.302 4.640 4.340 -0.003 0.000 0.179 129 R C 1.342 177.146 176.300 -0.827 0.000 0.989 129 R CA 0.481 55.973 56.100 -1.013 0.000 1.125 129 R CB -0.194 29.040 30.300 -1.776 0.000 1.211 129 R HN 0.391 nan 8.270 nan 0.000 0.568 130 F N 1.760 121.295 119.950 -0.691 0.000 2.293 130 F HA 0.119 4.644 4.527 -0.003 0.000 0.297 130 F C -1.372 174.272 175.800 -0.260 0.000 1.089 130 F CA -0.321 57.416 58.000 -0.439 0.000 1.377 130 F CB -0.869 37.699 39.000 -0.720 0.000 1.051 130 F HN -0.187 nan 8.300 nan 0.000 0.511 131 P HA 0.088 nan 4.420 nan 0.000 0.260 131 P C 0.692 177.967 177.300 -0.041 0.000 1.185 131 P CA 1.415 64.481 63.100 -0.057 0.000 0.763 131 P CB 0.162 31.820 31.700 -0.071 0.000 0.776 132 G N 3.061 111.852 108.800 -0.015 0.000 2.166 132 G HA2 -0.389 3.570 3.960 -0.003 0.000 0.260 132 G HA3 -0.389 3.570 3.960 -0.003 0.000 0.260 132 G C 1.127 176.017 174.900 -0.016 0.000 0.986 132 G CA 0.328 45.417 45.100 -0.017 0.000 0.683 132 G HN 0.691 nan 8.290 nan 0.000 0.527 133 C N -1.438 117.862 119.300 -0.001 0.000 2.448 133 C HA 0.464 4.923 4.460 -0.003 0.000 0.280 133 C C 2.340 177.307 174.990 -0.038 0.000 1.398 133 C CA 1.324 60.339 59.018 -0.005 0.000 1.774 133 C CB -0.584 27.179 27.740 0.038 0.000 1.888 133 C HN 0.486 nan 8.230 nan 0.000 0.519 134 M N 0.389 119.977 119.600 -0.020 0.000 2.419 134 M HA 0.190 4.668 4.480 -0.003 0.000 0.252 134 M C 0.485 176.761 176.300 -0.039 0.000 1.143 134 M CA -0.055 55.226 55.300 -0.033 0.000 0.985 134 M CB -0.159 32.434 32.600 -0.013 0.000 1.489 134 M HN 0.197 nan 8.290 nan 0.000 0.484 135 K N 1.125 121.503 120.400 -0.038 0.000 2.472 135 K HA 0.147 4.466 4.320 -0.003 0.000 0.280 135 K C 1.071 177.647 176.600 -0.040 0.000 1.028 135 K CA 1.363 57.625 56.287 -0.042 0.000 1.045 135 K CB 0.124 32.602 32.500 -0.036 0.000 0.902 135 K HN 0.438 nan 8.250 nan 0.000 0.478 136 G N 3.241 112.015 108.800 -0.043 0.000 2.175 136 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.244 136 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.244 136 G C -0.118 174.777 174.900 -0.008 0.000 0.982 136 G CA 0.113 45.199 45.100 -0.025 0.000 0.641 136 G HN 0.600 nan 8.290 nan 0.000 0.527 137 R N -0.569 119.920 120.500 -0.019 0.000 2.912 137 R HA 0.656 4.995 4.340 -0.003 0.000 0.262 137 R C -0.746 175.542 176.300 -0.020 0.000 1.057 137 R CA -0.599 55.499 56.100 -0.003 0.000 0.981 137 R CB 1.230 31.523 30.300 -0.012 0.000 1.201 137 R HN 0.090 nan 8.270 nan 0.000 0.484 138 T N 2.130 116.656 114.554 -0.047 0.000 2.806 138 T HA 0.226 4.575 4.350 -0.003 0.000 0.290 138 T C -0.060 174.472 174.700 -0.280 0.000 0.966 138 T CA -0.276 61.707 62.100 -0.196 0.000 1.060 138 T CB 0.649 69.282 68.868 -0.392 0.000 0.927 138 T HN 0.318 nan 8.240 nan 0.000 0.485 139 M N 4.998 124.473 119.600 -0.207 0.000 2.105 139 M HA 0.338 4.816 4.480 -0.003 0.000 0.350 139 M C -1.469 174.722 176.300 -0.183 0.000 1.308 139 M CA -0.483 54.745 55.300 -0.120 0.000 1.108 139 M CB 0.113 32.687 32.600 -0.045 0.000 1.622 139 M HN 0.572 nan 8.290 nan 0.000 0.468 140 Y N 3.715 124.047 120.300 0.054 0.000 2.308 140 Y HA 0.418 4.967 4.550 -0.003 0.000 0.329 140 Y C -0.058 175.890 175.900 0.080 0.000 1.111 140 Y CA -0.657 57.478 58.100 0.057 0.000 1.179 140 Y CB 1.183 39.628 38.460 -0.025 0.000 1.201 140 Y HN 0.353 nan 8.280 nan 0.000 0.483 141 V N 5.796 125.856 119.914 0.245 0.000 2.293 141 V HA 0.285 4.404 4.120 -0.003 0.000 0.275 141 V C -0.197 176.013 176.094 0.194 0.000 1.021 141 V CA -0.708 61.699 62.300 0.180 0.000 0.815 141 V CB 0.240 32.130 31.823 0.113 0.000 1.025 141 V HN 0.579 nan 8.190 nan 0.000 0.448 142 I N 7.583 128.277 120.570 0.208 0.000 2.287 142 I HA 0.331 4.499 4.170 -0.003 0.000 0.290 142 I C -2.424 173.855 176.117 0.270 0.000 1.069 142 I CA -1.850 59.578 61.300 0.213 0.000 1.237 142 I CB 1.516 39.626 38.000 0.184 0.000 1.418 142 I HN 0.389 nan 8.210 nan 0.000 0.481 143 P HA 0.267 nan 4.420 nan 0.000 0.287 143 P C -1.007 176.392 177.300 0.165 0.000 1.294 143 P CA -0.167 62.983 63.100 0.085 0.000 0.776 143 P CB 0.287 31.994 31.700 0.012 0.000 0.889 144 F N 0.017 119.989 119.950 0.038 0.000 2.588 144 F HA 0.775 5.301 4.527 -0.003 0.000 0.310 144 F C -0.617 175.208 175.800 0.041 0.000 1.082 144 F CA -1.312 56.703 58.000 0.026 0.000 0.929 144 F CB 1.556 40.566 39.000 0.017 0.000 1.254 144 F HN 0.142 nan 8.300 nan 0.000 0.455 145 S N 3.745 119.512 115.700 0.110 0.000 2.454 145 S HA 0.636 5.104 4.470 -0.003 0.000 0.306 145 S C -0.679 173.948 174.600 0.044 0.000 1.100 145 S CA -0.783 57.431 58.200 0.022 0.000 1.087 145 S CB 0.643 63.840 63.200 -0.005 0.000 1.019 145 S HN 0.610 nan 8.310 nan 0.000 0.480 146 M N 4.312 123.890 119.600 -0.038 0.000 2.094 146 M HA 0.489 4.968 4.480 -0.003 0.000 0.348 146 M C 0.747 176.874 176.300 -0.288 0.000 1.267 146 M CA 0.119 55.274 55.300 -0.242 0.000 1.125 146 M CB -0.344 31.967 32.600 -0.481 0.000 1.527 146 M HN 1.041 nan 8.290 nan 0.000 0.447 147 G N 5.719 114.336 108.800 -0.304 0.000 2.612 147 G HA2 -0.043 3.915 3.960 -0.003 0.000 0.686 147 G HA3 -0.043 3.915 3.960 -0.003 0.000 0.686 147 G C -3.308 171.484 174.900 -0.180 0.000 1.274 147 G CA -1.444 43.505 45.100 -0.252 0.000 0.849 147 G HN 0.392 nan 8.290 nan 0.000 0.595 148 P HA 0.270 nan 4.420 nan 0.000 0.262 148 P C 0.493 177.714 177.300 -0.131 0.000 1.182 148 P CA -0.379 62.595 63.100 -0.210 0.000 0.761 148 P CB 0.516 32.075 31.700 -0.236 0.000 0.795 149 L N 4.202 125.358 121.223 -0.112 0.000 2.700 149 L HA 0.157 4.496 4.340 -0.003 0.000 0.272 149 L C 1.453 178.286 176.870 -0.062 0.000 1.176 149 L CA 1.959 56.757 54.840 -0.070 0.000 0.961 149 L CB -1.391 40.633 42.059 -0.058 0.000 1.249 149 L HN 0.805 nan 8.230 nan 0.000 0.487 150 G N 2.301 111.075 108.800 -0.044 0.000 2.195 150 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.246 150 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.246 150 G C 0.509 175.384 174.900 -0.041 0.000 0.984 150 G CA 0.319 45.397 45.100 -0.037 0.000 0.633 150 G HN 1.018 nan 8.290 nan 0.000 0.525 151 S N 1.490 117.157 115.700 -0.054 0.000 2.568 151 S HA 0.438 4.907 4.470 -0.003 0.000 0.282 151 S C 0.380 174.951 174.600 -0.048 0.000 1.338 151 S CA 0.005 58.169 58.200 -0.060 0.000 1.045 151 S CB 1.115 64.266 63.200 -0.080 0.000 0.873 151 S HN 0.135 nan 8.310 nan 0.000 0.516 152 P HA -0.151 nan 4.420 nan 0.000 0.216 152 P C 1.064 178.308 177.300 -0.093 0.000 1.154 152 P CA 1.579 64.639 63.100 -0.068 0.000 0.865 152 P CB -0.159 31.497 31.700 -0.073 0.000 0.789 153 L N -1.829 119.335 121.223 -0.098 0.000 2.591 153 L HA 0.129 4.468 4.340 -0.003 0.000 0.228 153 L C 0.991 177.889 176.870 0.047 0.000 1.133 153 L CA 0.011 54.770 54.840 -0.135 0.000 0.880 153 L CB -0.539 41.437 42.059 -0.138 0.000 1.033 153 L HN -0.185 nan 8.230 nan 0.000 0.450 154 S N 0.800 116.540 115.700 0.066 0.000 2.580 154 S HA 0.397 4.865 4.470 -0.003 0.000 0.274 154 S C 0.093 174.822 174.600 0.216 0.000 1.329 154 S CA -0.411 57.882 58.200 0.156 0.000 1.036 154 S CB 0.972 64.192 63.200 0.033 0.000 0.919 154 S HN 0.167 nan 8.310 nan 0.000 0.515 155 K N 1.615 122.227 120.400 0.354 0.000 2.426 155 K HA 0.567 4.885 4.320 -0.003 0.000 0.251 155 K C -1.094 175.689 176.600 0.305 0.000 0.941 155 K CA -0.610 55.904 56.287 0.378 0.000 0.808 155 K CB 2.033 34.912 32.500 0.632 0.000 1.265 155 K HN 0.424 nan 8.250 nan 0.000 0.432 156 I N 0.656 121.361 120.570 0.224 0.000 2.493 156 I HA 0.446 4.615 4.170 -0.003 0.000 0.298 156 I C 0.283 176.400 176.117 0.001 0.000 0.998 156 I CA -0.480 60.840 61.300 0.033 0.000 1.137 156 I CB 2.175 40.175 38.000 -0.001 0.000 1.310 156 I HN 0.738 nan 8.210 nan 0.000 0.445 157 G N 5.662 114.147 108.800 -0.526 0.000 2.605 157 G HA2 0.725 4.683 3.960 -0.003 0.000 0.296 157 G HA3 0.725 4.683 3.960 -0.003 0.000 0.296 157 G C -1.221 173.340 174.900 -0.565 0.000 1.304 157 G CA -0.424 44.345 45.100 -0.552 0.000 0.941 157 G HN 0.307 nan 8.290 nan 0.000 0.475 158 I N 0.840 121.366 120.570 -0.073 0.000 2.418 158 I HA 0.333 4.501 4.170 -0.003 0.000 0.287 158 I C -0.453 175.959 176.117 0.492 0.000 1.008 158 I CA -0.555 60.814 61.300 0.115 0.000 1.104 158 I CB 1.654 39.612 38.000 -0.071 0.000 1.264 158 I HN 0.631 nan 8.210 nan 0.000 0.438 159 E N 7.416 127.960 120.200 0.574 0.000 2.113 159 E HA 0.489 4.837 4.350 -0.003 0.000 0.273 159 E C -1.335 175.467 176.600 0.337 0.000 0.924 159 E CA -0.594 56.092 56.400 0.476 0.000 0.764 159 E CB 1.207 31.111 29.700 0.340 0.000 1.104 159 E HN 0.498 nan 8.360 nan 0.000 0.406 160 L N 3.986 125.398 121.223 0.315 0.000 2.276 160 L HA 0.441 4.780 4.340 -0.003 0.000 0.286 160 L C 0.296 177.314 176.870 0.246 0.000 1.061 160 L CA -0.360 54.599 54.840 0.198 0.000 0.807 160 L CB 1.539 43.622 42.059 0.040 0.000 1.177 160 L HN 0.506 nan 8.230 nan 0.000 0.429 161 T N -0.373 114.330 114.554 0.248 0.000 2.900 161 T HA 0.272 4.620 4.350 -0.003 0.000 0.303 161 T C -0.461 174.404 174.700 0.275 0.000 1.142 161 T CA -0.672 61.610 62.100 0.302 0.000 1.007 161 T CB 1.518 70.574 68.868 0.313 0.000 1.156 161 T HN 0.719 nan 8.240 nan 0.000 0.490 162 D N 1.309 121.826 120.400 0.195 0.000 2.395 162 D HA 0.234 4.873 4.640 -0.003 0.000 0.226 162 D C 0.203 176.607 176.300 0.174 0.000 1.146 162 D CA -0.232 53.867 54.000 0.164 0.000 0.830 162 D CB 0.195 41.009 40.800 0.023 0.000 0.958 162 D HN 0.230 nan 8.370 nan 0.000 0.501 163 S N 1.129 116.935 115.700 0.177 0.000 2.566 163 S HA 0.354 4.823 4.470 -0.003 0.000 0.324 163 S C -1.820 172.700 174.600 -0.133 0.000 1.081 163 S CA -1.493 56.728 58.200 0.035 0.000 1.105 163 S CB 1.620 64.853 63.200 0.055 0.000 0.981 163 S HN -0.164 nan 8.310 nan 0.000 0.464 164 P HA -0.136 nan 4.420 nan 0.000 0.220 164 P C 1.131 178.270 177.300 -0.268 0.000 1.148 164 P CA 0.854 63.670 63.100 -0.473 0.000 0.803 164 P CB -0.107 31.405 31.700 -0.313 0.000 0.782 165 Y N 1.220 121.379 120.300 -0.235 0.000 2.181 165 Y HA -0.185 4.364 4.550 -0.003 0.000 0.288 165 Y C 2.213 178.010 175.900 -0.172 0.000 1.146 165 Y CA 1.348 59.355 58.100 -0.154 0.000 1.164 165 Y CB -0.993 37.412 38.460 -0.092 0.000 0.982 165 Y HN -0.300 nan 8.280 nan 0.000 0.515 166 V N -0.771 119.046 119.914 -0.163 0.000 2.295 166 V HA -0.308 3.810 4.120 -0.003 0.000 0.246 166 V C 2.364 178.269 176.094 -0.315 0.000 1.049 166 V CA 1.727 63.866 62.300 -0.269 0.000 1.024 166 V CB -0.784 30.919 31.823 -0.200 0.000 0.648 166 V HN 0.372 nan 8.190 nan 0.000 0.447 167 V N 0.386 120.112 119.914 -0.312 0.000 2.255 167 V HA -0.300 3.818 4.120 -0.003 0.000 0.247 167 V C 2.706 178.624 176.094 -0.292 0.000 1.051 167 V CA 2.270 64.383 62.300 -0.312 0.000 1.018 167 V CB -1.221 30.323 31.823 -0.465 0.000 0.641 167 V HN 0.572 nan 8.190 nan 0.000 0.445 168 A N -0.654 121.971 122.820 -0.325 0.000 1.933 168 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 168 A C 2.460 179.872 177.584 -0.287 0.000 1.175 168 A CA 2.177 54.044 52.037 -0.283 0.000 0.628 168 A CB -0.596 18.232 19.000 -0.286 0.000 0.814 168 A HN 0.515 nan 8.150 nan 0.000 0.444 169 S N -0.501 114.962 115.700 -0.395 0.000 2.371 169 S HA -0.084 4.384 4.470 -0.003 0.000 0.224 169 S C 2.010 176.427 174.600 -0.304 0.000 1.029 169 S CA 1.403 59.370 58.200 -0.389 0.000 0.978 169 S CB -0.277 62.573 63.200 -0.583 0.000 0.833 169 S HN 0.471 nan 8.310 nan 0.000 0.466 170 M N 1.197 120.611 119.600 -0.310 0.000 2.159 170 M HA -0.034 4.444 4.480 -0.003 0.000 0.263 170 M C 2.180 178.365 176.300 -0.193 0.000 1.063 170 M CA 1.179 56.309 55.300 -0.283 0.000 1.110 170 M CB -1.078 31.343 32.600 -0.298 0.000 1.374 170 M HN 0.281 nan 8.290 nan 0.000 0.411 171 R N 0.435 120.840 120.500 -0.159 0.000 2.117 171 R HA -0.151 4.187 4.340 -0.003 0.000 0.243 171 R C 1.972 178.219 176.300 -0.089 0.000 1.143 171 R CA 1.482 57.522 56.100 -0.101 0.000 0.968 171 R CB -0.169 30.073 30.300 -0.096 0.000 0.863 171 R HN 0.328 nan 8.270 nan 0.000 0.444 172 I N -0.222 120.279 120.570 -0.115 0.000 2.339 172 I HA -0.194 3.974 4.170 -0.003 0.000 0.245 172 I C 1.993 178.041 176.117 -0.115 0.000 1.096 172 I CA 0.698 61.938 61.300 -0.101 0.000 1.408 172 I CB -0.039 37.901 38.000 -0.099 0.000 1.092 172 I HN 0.160 nan 8.210 nan 0.000 0.423 173 M N 0.230 119.741 119.600 -0.148 0.000 2.506 173 M HA 0.071 4.549 4.480 -0.003 0.000 0.260 173 M C 0.936 177.145 176.300 -0.151 0.000 1.104 173 M CA 0.753 55.956 55.300 -0.163 0.000 1.112 173 M CB -1.171 31.299 32.600 -0.217 0.000 1.401 173 M HN 0.332 nan 8.290 nan 0.000 0.473 174 T N -1.746 112.732 114.554 -0.126 0.000 2.864 174 T HA 0.665 5.013 4.350 -0.003 0.000 0.289 174 T C -0.421 174.271 174.700 -0.014 0.000 1.082 174 T CA -1.017 61.045 62.100 -0.064 0.000 1.009 174 T CB 2.049 70.893 68.868 -0.039 0.000 1.234 174 T HN -0.015 nan 8.240 nan 0.000 0.526 175 R N 1.109 121.621 120.500 0.020 0.000 2.234 175 R HA 0.581 4.920 4.340 -0.003 0.000 0.324 175 R C -0.163 176.179 176.300 0.070 0.000 1.054 175 R CA -0.335 55.779 56.100 0.024 0.000 0.912 175 R CB 0.556 30.853 30.300 -0.004 0.000 1.030 175 R HN 0.589 nan 8.270 nan 0.000 0.455 176 M N 2.274 121.906 119.600 0.053 0.000 2.393 176 M HA 0.602 5.080 4.480 -0.003 0.000 0.299 176 M C -0.175 176.159 176.300 0.056 0.000 1.103 176 M CA 0.034 55.382 55.300 0.080 0.000 0.910 176 M CB 1.929 34.558 32.600 0.048 0.000 1.659 176 M HN 0.732 nan 8.290 nan 0.000 0.445 177 G N 2.512 111.352 108.800 0.066 0.000 2.306 177 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.262 177 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.262 177 G C 0.092 175.013 174.900 0.034 0.000 1.263 177 G CA -0.042 45.090 45.100 0.053 0.000 1.088 177 G HN 0.602 nan 8.290 nan 0.000 0.489 178 T N 2.154 116.724 114.554 0.028 0.000 2.665 178 T HA -0.053 4.295 4.350 -0.003 0.000 0.268 178 T C -0.184 174.520 174.700 0.007 0.000 1.035 178 T CA 2.594 64.703 62.100 0.015 0.000 1.151 178 T CB -1.034 67.842 68.868 0.013 0.000 0.862 178 T HN 0.371 nan 8.240 nan 0.000 0.438 179 P HA -0.033 nan 4.420 nan 0.000 0.217 179 P C 1.574 178.872 177.300 -0.003 0.000 1.148 179 P CA 0.576 63.676 63.100 0.000 0.000 0.828 179 P CB -0.245 31.454 31.700 -0.001 0.000 0.783 180 V N -0.638 119.277 119.914 0.000 0.000 2.307 180 V HA -0.202 3.916 4.120 -0.003 0.000 0.245 180 V C 2.476 178.558 176.094 -0.020 0.000 1.045 180 V CA 1.484 63.779 62.300 -0.008 0.000 1.024 180 V CB -1.245 30.579 31.823 0.002 0.000 0.651 180 V HN 0.064 nan 8.190 nan 0.000 0.449 181 L N -0.198 121.014 121.223 -0.020 0.000 2.042 181 L HA -0.233 4.106 4.340 -0.003 0.000 0.210 181 L C 2.660 179.521 176.870 -0.015 0.000 1.076 181 L CA 1.799 56.622 54.840 -0.029 0.000 0.749 181 L CB -0.575 41.471 42.059 -0.022 0.000 0.893 181 L HN 0.437 nan 8.230 nan 0.000 0.432 182 E N -0.174 120.021 120.200 -0.008 0.000 2.072 182 E HA -0.197 4.151 4.350 -0.003 0.000 0.191 182 E C 2.290 178.888 176.600 -0.004 0.000 0.985 182 E CA 1.096 57.494 56.400 -0.004 0.000 0.801 182 E CB -0.147 29.551 29.700 -0.003 0.000 0.750 182 E HN 0.507 nan 8.360 nan 0.000 0.452 183 A N 1.335 124.151 122.820 -0.006 0.000 1.933 183 A HA -0.155 4.163 4.320 -0.003 0.000 0.218 183 A C 2.163 179.748 177.584 0.002 0.000 1.175 183 A CA 0.941 52.974 52.037 -0.005 0.000 0.628 183 A CB -0.441 18.553 19.000 -0.010 0.000 0.814 183 A HN 0.215 nan 8.150 nan 0.000 0.444 184 L N -0.675 120.549 121.223 0.001 0.000 2.027 184 L HA 0.161 4.500 4.340 -0.003 0.000 0.206 184 L C 1.759 178.647 176.870 0.030 0.000 1.074 184 L CA 1.965 56.815 54.840 0.017 0.000 0.745 184 L CB -1.239 40.819 42.059 -0.002 0.000 0.898 184 L HN 0.720 nan 8.230 nan 0.000 0.433 185 G N -0.537 108.275 108.800 0.019 0.000 2.634 185 G HA2 -0.411 3.547 3.960 -0.003 0.000 0.309 185 G HA3 -0.411 3.547 3.960 -0.003 0.000 0.309 185 G C 0.542 175.470 174.900 0.047 0.000 1.265 185 G CA 0.508 45.623 45.100 0.025 0.000 0.998 185 G HN 0.419 nan 8.290 nan 0.000 0.551 186 D N 2.391 122.819 120.400 0.047 0.000 2.336 186 D HA 0.335 4.973 4.640 -0.003 0.000 0.228 186 D C 1.401 177.742 176.300 0.067 0.000 1.120 186 D CA 0.885 54.922 54.000 0.062 0.000 0.839 186 D CB -0.324 40.501 40.800 0.041 0.000 0.932 186 D HN 0.650 nan 8.370 nan 0.000 0.509 187 G N 0.211 109.056 108.800 0.074 0.000 2.653 187 G HA2 0.104 4.062 3.960 -0.003 0.000 0.265 187 G HA3 0.104 4.062 3.960 -0.003 0.000 0.265 187 G C 0.365 175.320 174.900 0.090 0.000 1.237 187 G CA -0.468 44.670 45.100 0.063 0.000 0.946 187 G HN -0.039 nan 8.290 nan 0.000 0.522 188 E N -0.764 119.449 120.200 0.021 0.000 2.373 188 E HA 0.391 4.739 4.350 -0.003 0.000 0.263 188 E C -0.806 175.807 176.600 0.023 0.000 1.073 188 E CA 0.276 56.630 56.400 -0.076 0.000 0.894 188 E CB 1.283 30.915 29.700 -0.113 0.000 1.008 188 E HN 0.365 nan 8.360 nan 0.000 0.420 189 F N -2.278 117.603 119.950 -0.116 0.000 2.645 189 F HA 0.464 4.990 4.527 -0.003 0.000 0.310 189 F C -0.970 174.694 175.800 -0.226 0.000 1.102 189 F CA -1.420 56.492 58.000 -0.147 0.000 0.952 189 F CB 0.449 39.362 39.000 -0.145 0.000 1.326 189 F HN 0.022 nan 8.300 nan 0.000 0.456 190 V N 2.227 122.105 119.914 -0.061 0.000 2.461 190 V HA 0.243 4.361 4.120 -0.003 0.000 0.275 190 V C -0.022 176.041 176.094 -0.053 0.000 1.047 190 V CA -0.808 61.354 62.300 -0.229 0.000 0.955 190 V CB 0.969 32.458 31.823 -0.556 0.000 0.988 190 V HN 0.665 nan 8.190 nan 0.000 0.471 191 K N 3.925 124.184 120.400 -0.235 0.000 2.316 191 K HA 0.411 4.730 4.320 -0.003 0.000 0.289 191 K C -0.854 175.754 176.600 0.015 0.000 1.070 191 K CA -0.239 55.809 56.287 -0.398 0.000 0.928 191 K CB 0.513 32.579 32.500 -0.723 0.000 1.039 191 K HN 0.697 nan 8.250 nan 0.000 0.480 192 C N 4.547 124.034 119.300 0.311 0.000 2.322 192 C HA 0.427 4.885 4.460 -0.003 0.000 0.324 192 C C -0.756 174.541 174.990 0.513 0.000 1.249 192 C CA -1.105 58.153 59.018 0.401 0.000 1.453 192 C CB -0.057 27.949 27.740 0.443 0.000 2.145 192 C HN 0.664 nan 8.230 nan 0.000 0.466 193 L N 4.851 126.319 121.223 0.410 0.000 2.325 193 L HA 0.623 4.961 4.340 -0.003 0.000 0.281 193 L C -0.526 176.601 176.870 0.428 0.000 1.004 193 L CA 0.228 55.287 54.840 0.364 0.000 0.823 193 L CB 0.601 42.802 42.059 0.236 0.000 1.236 193 L HN 0.838 nan 8.230 nan 0.000 0.415 194 H N 3.402 122.663 119.070 0.319 0.000 2.771 194 H HA 0.641 5.195 4.556 -0.003 0.000 0.361 194 H C -1.902 173.582 175.328 0.260 0.000 1.108 194 H CA -0.378 55.853 56.048 0.305 0.000 1.201 194 H CB 2.107 31.977 29.762 0.180 0.000 1.681 194 H HN 0.657 nan 8.280 nan 0.000 0.534 195 S N 3.384 118.776 115.700 -0.513 0.000 2.548 195 S HA 0.209 4.677 4.470 -0.003 0.000 0.276 195 S C 1.063 175.093 174.600 -0.950 0.000 1.129 195 S CA -0.233 57.590 58.200 -0.627 0.000 0.931 195 S CB 1.145 64.134 63.200 -0.351 0.000 1.068 195 S HN 0.559 nan 8.310 nan 0.000 0.480 196 V N 2.229 121.724 119.914 -0.698 0.000 3.078 196 V HA 0.292 4.410 4.120 -0.003 0.000 0.265 196 V C 1.551 177.234 176.094 -0.686 0.000 1.122 196 V CA 1.174 63.143 62.300 -0.552 0.000 1.141 196 V CB -1.545 30.059 31.823 -0.365 0.000 0.735 196 V HN 1.859 nan 8.190 nan 0.000 0.498 197 G N -0.637 107.640 108.800 -0.872 0.000 2.176 197 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.252 197 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.252 197 G C 0.000 174.675 174.900 -0.375 0.000 1.024 197 G CA 0.027 44.529 45.100 -0.996 0.000 0.755 197 G HN 0.844 nan 8.290 nan 0.000 0.507 198 C N 2.095 121.235 119.300 -0.266 0.000 3.003 198 C HA 0.449 4.908 4.460 -0.003 0.000 0.241 198 C C -1.398 173.530 174.990 -0.103 0.000 1.224 198 C CA -1.587 57.344 59.018 -0.144 0.000 1.560 198 C CB 0.518 28.180 27.740 -0.131 0.000 1.768 198 C HN 0.494 nan 8.230 nan 0.000 0.440 199 P HA 0.149 nan 4.420 nan 0.000 0.269 199 P C -0.529 176.747 177.300 -0.041 0.000 1.209 199 P CA 0.418 63.485 63.100 -0.055 0.000 0.776 199 P CB 0.947 32.623 31.700 -0.040 0.000 0.876 200 L N 3.811 125.014 121.223 -0.033 0.000 2.350 200 L HA 0.361 4.699 4.340 -0.003 0.000 0.275 200 L C -1.625 175.233 176.870 -0.020 0.000 1.099 200 L CA -2.081 52.746 54.840 -0.023 0.000 0.808 200 L CB 0.606 42.656 42.059 -0.016 0.000 1.149 200 L HN 0.257 nan 8.230 nan 0.000 0.442 201 P HA 0.152 nan 4.420 nan 0.000 0.271 201 P C -0.594 176.698 177.300 -0.013 0.000 1.216 201 P CA -0.405 62.688 63.100 -0.011 0.000 0.776 201 P CB 0.753 32.448 31.700 -0.008 0.000 0.881 202 L N 2.953 124.169 121.223 -0.012 0.000 2.499 202 L HA -0.024 4.314 4.340 -0.003 0.000 0.273 202 L C 1.799 178.664 176.870 -0.009 0.000 1.195 202 L CA 0.018 54.850 54.840 -0.013 0.000 0.882 202 L CB 0.003 42.056 42.059 -0.010 0.000 1.133 202 L HN 0.324 nan 8.230 nan 0.000 0.483 203 Q N 2.371 122.165 119.800 -0.010 0.000 2.402 203 Q HA 0.177 4.515 4.340 -0.003 0.000 0.206 203 Q C -0.083 175.917 176.000 -0.001 0.000 0.919 203 Q CA 0.828 56.627 55.803 -0.005 0.000 0.923 203 Q CB 0.495 29.230 28.738 -0.006 0.000 1.048 203 Q HN 0.553 nan 8.270 nan 0.000 0.515 204 K N 0.581 120.980 120.400 -0.001 0.000 2.482 204 K HA 0.474 4.793 4.320 -0.003 0.000 0.257 204 K C -2.596 174.009 176.600 0.008 0.000 0.969 204 K CA -1.908 54.382 56.287 0.005 0.000 0.842 204 K CB 1.646 34.150 32.500 0.008 0.000 1.359 204 K HN -0.190 nan 8.250 nan 0.000 0.441 205 P HA -0.006 nan 4.420 nan 0.000 0.267 205 P C -1.208 176.108 177.300 0.026 0.000 1.201 205 P CA -0.384 62.727 63.100 0.018 0.000 0.775 205 P CB 0.369 32.080 31.700 0.019 0.000 0.854 206 L N 3.668 124.909 121.223 0.030 0.000 2.298 206 L HA 0.354 4.693 4.340 -0.003 0.000 0.284 206 L C -0.987 175.919 176.870 0.060 0.000 1.013 206 L CA -0.499 54.367 54.840 0.045 0.000 0.824 206 L CB 1.375 43.455 42.059 0.035 0.000 1.221 206 L HN 0.043 nan 8.230 nan 0.000 0.418 207 V N 5.594 125.560 119.914 0.085 0.000 2.407 207 V HA 0.347 4.465 4.120 -0.003 0.000 0.278 207 V C 0.469 176.632 176.094 0.115 0.000 1.037 207 V CA -0.823 61.524 62.300 0.079 0.000 0.900 207 V CB 1.119 32.979 31.823 0.062 0.000 0.983 207 V HN 0.895 nan 8.190 nan 0.000 0.459 208 N N 4.638 123.386 118.700 0.081 0.000 2.701 208 N HA -0.244 4.495 4.740 -0.003 0.000 0.250 208 N C 0.562 176.167 175.510 0.160 0.000 1.046 208 N CA 1.044 54.154 53.050 0.099 0.000 0.733 208 N CB -0.882 37.650 38.487 0.075 0.000 0.973 208 N HN 0.961 nan 8.380 nan 0.000 0.541 209 N N -2.260 116.521 118.700 0.136 0.000 2.714 209 N HA -0.222 4.516 4.740 -0.003 0.000 0.250 209 N C -0.758 174.856 175.510 0.173 0.000 1.117 209 N CA 1.117 54.244 53.050 0.127 0.000 0.719 209 N CB -1.034 37.519 38.487 0.110 0.000 1.081 209 N HN 0.600 nan 8.380 nan 0.000 0.557 210 W N 2.769 124.068 121.300 -0.002 0.000 2.363 210 W HA 0.331 4.989 4.660 -0.003 0.000 0.314 210 W C -2.685 173.824 176.519 -0.016 0.000 0.994 210 W CA -1.487 55.847 57.345 -0.018 0.000 1.449 210 W CB 0.858 30.306 29.460 -0.020 0.000 1.248 210 W HN -0.100 nan 8.180 nan 0.000 0.409 211 P HA 0.172 nan 4.420 nan 0.000 0.271 211 P C -0.342 176.812 177.300 -0.242 0.000 1.216 211 P CA 0.381 63.371 63.100 -0.183 0.000 0.776 211 P CB 1.052 32.629 31.700 -0.205 0.000 0.881 212 C N 0.323 119.576 119.300 -0.079 0.000 3.307 212 C HA 0.557 5.015 4.460 -0.003 0.000 0.333 212 C C -0.875 174.089 174.990 -0.044 0.000 1.291 212 C CA -0.857 58.137 59.018 -0.040 0.000 1.273 212 C CB 0.625 28.465 27.740 0.167 0.000 1.580 212 C HN 0.647 nan 8.230 nan 0.000 0.481 213 N N 1.279 119.936 118.700 -0.070 0.000 2.762 213 N HA 0.427 5.165 4.740 -0.003 0.000 0.252 213 N C -2.103 173.432 175.510 0.043 0.000 1.269 213 N CA -1.428 51.605 53.050 -0.028 0.000 0.799 213 N CB 1.347 39.789 38.487 -0.075 0.000 1.173 213 N HN 0.530 nan 8.380 nan 0.000 0.516 214 P HA -0.131 nan 4.420 nan 0.000 0.215 214 P C 0.578 177.927 177.300 0.082 0.000 1.153 214 P CA 1.243 64.390 63.100 0.079 0.000 0.853 214 P CB 0.347 32.090 31.700 0.071 0.000 0.788 215 E N -0.607 119.636 120.200 0.071 0.000 2.118 215 E HA -0.115 4.234 4.350 -0.003 0.000 0.195 215 E C 1.519 178.168 176.600 0.081 0.000 0.992 215 E CA 0.986 57.425 56.400 0.066 0.000 0.804 215 E CB -0.742 28.988 29.700 0.050 0.000 0.741 215 E HN 0.265 nan 8.360 nan 0.000 0.458 216 L N 0.389 121.685 121.223 0.121 0.000 2.667 216 L HA 0.165 4.503 4.340 -0.003 0.000 0.232 216 L C 0.190 177.213 176.870 0.255 0.000 1.138 216 L CA -0.287 54.647 54.840 0.156 0.000 0.921 216 L CB 0.245 42.416 42.059 0.187 0.000 1.180 216 L HN -0.096 nan 8.230 nan 0.000 0.487 217 T N 2.352 117.030 114.554 0.206 0.000 2.871 217 T HA 0.237 4.585 4.350 -0.003 0.000 0.296 217 T C -0.425 174.408 174.700 0.222 0.000 0.998 217 T CA 0.636 62.867 62.100 0.218 0.000 1.162 217 T CB 0.590 69.552 68.868 0.156 0.000 0.947 217 T HN -0.012 nan 8.240 nan 0.000 0.536 218 L N 5.358 126.749 121.223 0.281 0.000 2.543 218 L HA 0.591 4.929 4.340 -0.003 0.000 0.265 218 L C -1.780 175.279 176.870 0.314 0.000 0.945 218 L CA -0.449 54.555 54.840 0.274 0.000 0.869 218 L CB 1.615 43.839 42.059 0.274 0.000 1.294 218 L HN 0.502 nan 8.230 nan 0.000 0.405 219 I N 5.118 125.841 120.570 0.255 0.000 2.390 219 I HA 0.786 4.954 4.170 -0.003 0.000 0.283 219 I C 0.061 176.253 176.117 0.125 0.000 1.016 219 I CA -0.039 61.385 61.300 0.206 0.000 1.151 219 I CB 1.622 39.746 38.000 0.208 0.000 1.293 219 I HN 0.718 nan 8.210 nan 0.000 0.458 220 A N 4.951 127.786 122.820 0.025 0.000 2.355 220 A HA 0.882 5.201 4.320 -0.003 0.000 0.324 220 A C -1.157 176.197 177.584 -0.384 0.000 1.117 220 A CA -0.538 51.441 52.037 -0.098 0.000 0.785 220 A CB 0.590 19.487 19.000 -0.171 0.000 1.254 220 A HN 0.687 nan 8.150 nan 0.000 0.453 221 H N 0.450 119.451 119.070 -0.115 0.000 2.609 221 H HA 0.574 5.128 4.556 -0.003 0.000 0.344 221 H C -1.374 173.852 175.328 -0.170 0.000 1.040 221 H CA -0.466 55.531 56.048 -0.085 0.000 1.216 221 H CB 1.330 31.097 29.762 0.009 0.000 1.529 221 H HN 0.363 nan 8.280 nan 0.000 0.519 222 L N 5.686 126.854 121.223 -0.092 0.000 2.445 222 L HA 0.313 4.651 4.340 -0.003 0.000 0.252 222 L C -1.814 175.013 176.870 -0.073 0.000 1.105 222 L CA -1.388 53.374 54.840 -0.130 0.000 0.943 222 L CB 1.352 43.277 42.059 -0.223 0.000 1.277 222 L HN 0.504 nan 8.230 nan 0.000 0.465 223 P HA -0.141 nan 4.420 nan 0.000 0.215 223 P C 0.821 178.080 177.300 -0.068 0.000 1.157 223 P CA 1.245 64.323 63.100 -0.037 0.000 0.868 223 P CB 0.340 32.036 31.700 -0.007 0.000 0.788 224 D N -0.773 119.592 120.400 -0.057 0.000 2.218 224 D HA -0.127 4.511 4.640 -0.003 0.000 0.204 224 D C 1.787 178.034 176.300 -0.088 0.000 0.976 224 D CA 0.962 54.923 54.000 -0.066 0.000 0.853 224 D CB -0.279 40.495 40.800 -0.043 0.000 0.939 224 D HN 0.275 nan 8.370 nan 0.000 0.481 225 R N -0.029 120.411 120.500 -0.100 0.000 2.300 225 R HA 0.157 4.495 4.340 -0.003 0.000 0.199 225 R C 0.043 176.244 176.300 -0.165 0.000 0.920 225 R CA -0.241 55.785 56.100 -0.124 0.000 1.046 225 R CB 0.417 30.646 30.300 -0.118 0.000 0.984 225 R HN -0.113 nan 8.270 nan 0.000 0.493 226 R N 1.396 121.800 120.500 -0.161 0.000 3.333 226 R HA -0.175 4.164 4.340 -0.003 0.000 0.256 226 R C -1.220 174.954 176.300 -0.209 0.000 1.010 226 R CA 0.774 56.752 56.100 -0.202 0.000 0.680 226 R CB -1.633 28.513 30.300 -0.256 0.000 1.102 226 R HN 0.352 nan 8.270 nan 0.000 0.440 227 E N -0.105 120.004 120.200 -0.151 0.000 2.248 227 E HA 0.541 4.889 4.350 -0.003 0.000 0.267 227 E C -0.412 176.141 176.600 -0.078 0.000 0.877 227 E CA -0.872 55.458 56.400 -0.117 0.000 0.759 227 E CB 1.910 31.544 29.700 -0.111 0.000 1.182 227 E HN 0.118 nan 8.360 nan 0.000 0.418 228 I N 4.005 124.564 120.570 -0.018 0.000 2.436 228 I HA 0.422 4.591 4.170 -0.003 0.000 0.289 228 I C -0.734 175.422 176.117 0.065 0.000 1.010 228 I CA -0.514 60.772 61.300 -0.023 0.000 1.098 228 I CB 1.308 39.332 38.000 0.041 0.000 1.266 228 I HN 0.338 nan 8.210 nan 0.000 0.434 229 I N 4.941 125.540 120.570 0.049 0.000 2.447 229 I HA 0.359 4.528 4.170 -0.003 0.000 0.287 229 I C -0.403 175.920 176.117 0.344 0.000 1.023 229 I CA -0.309 61.122 61.300 0.220 0.000 1.083 229 I CB 2.020 40.188 38.000 0.281 0.000 1.245 229 I HN 0.434 nan 8.210 nan 0.000 0.434 230 S N 6.576 122.571 115.700 0.491 0.000 2.594 230 S HA 0.681 5.150 4.470 -0.003 0.000 0.296 230 S C -1.400 173.556 174.600 0.593 0.000 1.124 230 S CA -0.382 58.120 58.200 0.503 0.000 1.011 230 S CB 1.022 64.476 63.200 0.423 0.000 1.016 230 S HN 0.413 nan 8.310 nan 0.000 0.485 231 F N 3.448 123.555 119.950 0.261 0.000 2.547 231 F HA 0.650 5.175 4.527 -0.003 0.000 0.316 231 F C 0.835 176.621 175.800 -0.023 0.000 1.121 231 F CA 0.576 58.556 58.000 -0.034 0.000 0.911 231 F CB 1.731 40.600 39.000 -0.218 0.000 1.179 231 F HN 0.832 nan 8.300 nan 0.000 0.443 232 G N 2.693 111.146 108.800 -0.580 0.000 2.213 232 G HA2 -0.178 3.781 3.960 -0.003 0.000 0.236 232 G HA3 -0.178 3.781 3.960 -0.003 0.000 0.236 232 G C -0.113 174.737 174.900 -0.084 0.000 0.991 232 G CA 0.133 45.018 45.100 -0.358 0.000 0.629 232 G HN 1.058 nan 8.290 nan 0.000 0.517 233 S N -0.445 115.288 115.700 0.055 0.000 2.513 233 S HA 0.657 5.125 4.470 -0.003 0.000 0.299 233 S C 1.052 175.833 174.600 0.300 0.000 1.087 233 S CA 0.718 59.041 58.200 0.206 0.000 1.012 233 S CB 1.629 64.983 63.200 0.256 0.000 1.044 233 S HN 1.349 nan 8.310 nan 0.000 0.485 234 G N 2.036 111.017 108.800 0.303 0.000 3.126 234 G HA2 0.155 4.114 3.960 -0.003 0.000 0.224 234 G HA3 0.155 4.114 3.960 -0.003 0.000 0.224 234 G C -0.241 174.930 174.900 0.451 0.000 1.142 234 G CA -0.060 45.156 45.100 0.193 0.000 0.759 234 G HN 0.662 nan 8.290 nan 0.000 0.550 235 Y N 1.585 122.157 120.300 0.452 0.000 2.316 235 Y HA 0.408 4.957 4.550 -0.003 0.000 0.331 235 Y C 1.669 177.718 175.900 0.247 0.000 1.083 235 Y CA 0.438 58.786 58.100 0.415 0.000 1.206 235 Y CB 1.188 39.815 38.460 0.279 0.000 1.195 235 Y HN 0.243 nan 8.280 nan 0.000 0.497 236 G N 3.847 112.620 108.800 -0.045 0.000 3.181 236 G HA2 -0.475 3.483 3.960 -0.003 0.000 0.292 236 G HA3 -0.475 3.483 3.960 -0.003 0.000 0.292 236 G C 1.531 176.344 174.900 -0.144 0.000 0.965 236 G CA 1.195 46.152 45.100 -0.238 0.000 0.846 236 G HN 1.195 nan 8.290 nan 0.000 1.096 237 G N 0.002 108.846 108.800 0.073 0.000 2.470 237 G HA2 -0.154 3.805 3.960 -0.003 0.000 0.220 237 G HA3 -0.154 3.805 3.960 -0.003 0.000 0.220 237 G C 1.558 176.537 174.900 0.131 0.000 1.121 237 G CA 1.462 46.618 45.100 0.094 0.000 0.766 237 G HN 0.565 nan 8.290 nan 0.000 0.553 238 N N 0.287 119.089 118.700 0.170 0.000 2.395 238 N HA -0.035 4.704 4.740 -0.003 0.000 0.175 238 N C 2.320 177.899 175.510 0.116 0.000 1.029 238 N CA 1.364 54.525 53.050 0.185 0.000 0.897 238 N CB 0.256 38.889 38.487 0.244 0.000 0.991 238 N HN 0.501 nan 8.380 nan 0.000 0.441 239 S N -0.447 115.245 115.700 -0.014 0.000 2.613 239 S HA 0.228 4.697 4.470 -0.003 0.000 0.235 239 S C 0.672 175.077 174.600 -0.325 0.000 1.073 239 S CA -0.383 57.639 58.200 -0.298 0.000 0.899 239 S CB -0.058 62.922 63.200 -0.365 0.000 0.818 239 S HN 0.015 nan 8.310 nan 0.000 0.484 240 L N 3.248 124.314 121.223 -0.261 0.000 2.404 240 L HA 0.381 4.719 4.340 -0.003 0.000 0.277 240 L C 0.767 177.503 176.870 -0.224 0.000 1.184 240 L CA -0.272 54.377 54.840 -0.318 0.000 1.013 240 L CB 0.210 42.013 42.059 -0.427 0.000 1.318 240 L HN 0.255 nan 8.230 nan 0.000 0.435 241 L N 1.794 122.910 121.223 -0.178 0.000 2.395 241 L HA -0.006 4.333 4.340 -0.003 0.000 0.218 241 L C 2.391 179.338 176.870 0.128 0.000 1.130 241 L CA 0.795 55.645 54.840 0.017 0.000 0.826 241 L CB -0.306 41.825 42.059 0.121 0.000 0.941 241 L HN 0.771 nan 8.230 nan 0.000 0.451 242 G N 0.217 108.959 108.800 -0.097 0.000 2.443 242 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.219 242 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.219 242 G C 1.615 176.521 174.900 0.010 0.000 1.131 242 G CA 0.472 45.594 45.100 0.037 0.000 0.775 242 G HN 0.282 nan 8.290 nan 0.000 0.547 243 K N 0.102 120.462 120.400 -0.067 0.000 2.005 243 K HA 0.025 4.343 4.320 -0.003 0.000 0.214 243 K C 2.396 178.997 176.600 0.001 0.000 1.030 243 K CA 0.781 57.019 56.287 -0.082 0.000 0.955 243 K CB -0.069 32.328 32.500 -0.172 0.000 0.767 243 K HN -0.079 nan 8.250 nan 0.000 0.446 244 K N 0.553 120.957 120.400 0.007 0.000 2.067 244 K HA -0.011 4.307 4.320 -0.003 0.000 0.203 244 K C 2.426 179.154 176.600 0.212 0.000 1.048 244 K CA 1.096 57.393 56.287 0.017 0.000 0.954 244 K CB -0.773 31.765 32.500 0.063 0.000 0.737 244 K HN 0.341 nan 8.250 nan 0.000 0.444 245 C N 1.066 120.553 119.300 0.311 0.000 2.413 245 C HA -0.109 4.349 4.460 -0.003 0.000 0.276 245 C C 2.591 177.880 174.990 0.498 0.000 1.236 245 C CA 0.463 59.776 59.018 0.492 0.000 1.735 245 C CB -0.864 27.091 27.740 0.359 0.000 2.031 245 C HN 0.375 nan 8.230 nan 0.000 0.474 246 F N 2.053 122.169 119.950 0.277 0.000 2.148 246 F HA 0.276 4.801 4.527 -0.003 0.000 0.285 246 F C 2.319 178.339 175.800 0.365 0.000 1.092 246 F CA 1.338 59.528 58.000 0.316 0.000 1.218 246 F CB -1.285 37.938 39.000 0.371 0.000 1.059 246 F HN 0.110 nan 8.300 nan 0.000 0.490 247 A N 0.247 123.425 122.820 0.596 0.000 2.168 247 A HA 0.054 4.372 4.320 -0.003 0.000 0.215 247 A C 2.162 180.123 177.584 0.628 0.000 1.152 247 A CA 1.343 53.785 52.037 0.675 0.000 0.716 247 A CB -0.644 18.500 19.000 0.240 0.000 0.794 247 A HN 0.509 nan 8.150 nan 0.000 0.465 248 L N -2.425 119.015 121.223 0.361 0.000 2.590 248 L HA 0.132 4.471 4.340 -0.003 0.000 0.181 248 L C 2.688 179.695 176.870 0.227 0.000 1.134 248 L CA 0.121 55.104 54.840 0.238 0.000 0.850 248 L CB -0.397 41.655 42.059 -0.011 0.000 1.172 248 L HN 0.198 nan 8.230 nan 0.000 0.498 249 R N -0.095 120.528 120.500 0.205 0.000 2.064 249 R HA -0.069 4.269 4.340 -0.003 0.000 0.228 249 R C 2.205 178.595 176.300 0.150 0.000 1.144 249 R CA 1.266 57.441 56.100 0.125 0.000 0.932 249 R CB -0.317 29.926 30.300 -0.096 0.000 0.833 249 R HN 0.222 nan 8.270 nan 0.000 0.429 250 M N 0.429 120.146 119.600 0.195 0.000 2.117 250 M HA -0.080 4.399 4.480 -0.003 0.000 0.262 250 M C 2.466 178.810 176.300 0.073 0.000 1.065 250 M CA 1.559 56.932 55.300 0.122 0.000 1.114 250 M CB -0.945 31.701 32.600 0.077 0.000 1.361 250 M HN 0.221 nan 8.290 nan 0.000 0.408 251 A N 0.607 123.526 122.820 0.164 0.000 1.930 251 A HA -0.112 4.206 4.320 -0.003 0.000 0.217 251 A C 2.409 179.838 177.584 -0.259 0.000 1.175 251 A CA 2.078 54.105 52.037 -0.018 0.000 0.627 251 A CB -0.824 18.217 19.000 0.069 0.000 0.815 251 A HN 0.609 nan 8.150 nan 0.000 0.443 252 S N -0.614 115.072 115.700 -0.023 0.000 2.399 252 S HA -0.168 4.301 4.470 -0.003 0.000 0.231 252 S C 2.100 176.698 174.600 -0.005 0.000 1.022 252 S CA 1.079 59.315 58.200 0.061 0.000 0.983 252 S CB -0.407 63.013 63.200 0.367 0.000 0.803 252 S HN 0.458 nan 8.310 nan 0.000 0.480 253 R N 1.350 121.835 120.500 -0.025 0.000 2.062 253 R HA 0.136 4.474 4.340 -0.003 0.000 0.231 253 R C 2.407 178.458 176.300 -0.414 0.000 1.136 253 R CA 1.537 57.474 56.100 -0.273 0.000 0.948 253 R CB -1.241 29.006 30.300 -0.087 0.000 0.845 253 R HN 0.525 nan 8.270 nan 0.000 0.430 254 L N 0.176 121.203 121.223 -0.327 0.000 2.012 254 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 254 L C 2.708 179.221 176.870 -0.595 0.000 1.073 254 L CA 1.594 56.243 54.840 -0.319 0.000 0.748 254 L CB -0.761 41.215 42.059 -0.139 0.000 0.891 254 L HN 0.178 nan 8.230 nan 0.000 0.431 255 A N 0.141 122.296 122.820 -1.109 0.000 1.883 255 A HA -0.272 4.046 4.320 -0.003 0.000 0.217 255 A C 2.461 179.495 177.584 -0.917 0.000 1.186 255 A CA 2.134 53.142 52.037 -1.715 0.000 0.624 255 A CB -0.582 17.489 19.000 -1.549 0.000 0.822 255 A HN 0.318 nan 8.150 nan 0.000 0.444 256 K N 0.031 119.916 120.400 -0.858 0.000 2.063 256 K HA -0.201 4.117 4.320 -0.003 0.000 0.208 256 K C 1.753 177.945 176.600 -0.680 0.000 1.048 256 K CA 2.015 57.615 56.287 -1.145 0.000 0.928 256 K CB -0.241 31.580 32.500 -1.131 0.000 0.713 256 K HN 0.642 nan 8.250 nan 0.000 0.442 257 E N 0.073 119.979 120.200 -0.490 0.000 2.152 257 E HA -0.120 4.229 4.350 -0.003 0.000 0.192 257 E C 0.842 177.357 176.600 -0.141 0.000 0.983 257 E CA 1.045 57.280 56.400 -0.275 0.000 0.818 257 E CB 0.214 29.777 29.700 -0.228 0.000 0.758 257 E HN 0.425 nan 8.360 nan 0.000 0.467 258 E N -1.126 119.007 120.200 -0.112 0.000 2.548 258 E HA 0.187 4.536 4.350 -0.003 0.000 0.206 258 E C 0.552 177.288 176.600 0.226 0.000 1.005 258 E CA 0.240 56.702 56.400 0.103 0.000 0.951 258 E CB 1.310 31.185 29.700 0.292 0.000 1.035 258 E HN 0.272 nan 8.360 nan 0.000 0.470 259 G N 1.503 110.383 108.800 0.134 0.000 2.159 259 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.256 259 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.256 259 G C 0.066 175.159 174.900 0.322 0.000 0.977 259 G CA 0.510 45.777 45.100 0.279 0.000 0.652 259 G HN 0.328 nan 8.290 nan 0.000 0.531 260 W N -0.863 120.480 121.300 0.072 0.000 3.139 260 W HA 0.844 5.502 4.660 -0.002 0.000 0.399 260 W C -0.454 176.088 176.519 0.038 0.000 1.484 260 W CA -1.627 55.706 57.345 -0.021 0.000 1.287 260 W CB 0.478 29.897 29.460 -0.069 0.000 1.948 260 W HN 0.103 nan 8.180 nan 0.000 0.668 261 L N 1.264 122.584 121.223 0.161 0.000 2.408 261 L HA 0.655 4.994 4.340 -0.003 0.000 0.268 261 L C -0.487 176.493 176.870 0.184 0.000 0.986 261 L CA -1.016 53.841 54.840 0.029 0.000 0.820 261 L CB 1.832 43.845 42.059 -0.077 0.000 1.303 261 L HN 0.567 nan 8.230 nan 0.000 0.411 262 A N 2.638 125.513 122.820 0.091 0.000 2.323 262 A HA 0.771 5.089 4.320 -0.003 0.000 0.305 262 A C -0.751 177.085 177.584 0.420 0.000 1.275 262 A CA -0.500 51.702 52.037 0.275 0.000 0.804 262 A CB 0.694 19.680 19.000 -0.024 0.000 1.152 262 A HN 0.587 nan 8.150 nan 0.000 0.487 263 E N 0.581 121.075 120.200 0.490 0.000 2.336 263 E HA 0.212 4.560 4.350 -0.003 0.000 0.267 263 E C -0.956 175.894 176.600 0.417 0.000 0.906 263 E CA -0.579 56.119 56.400 0.496 0.000 0.781 263 E CB 1.545 31.576 29.700 0.551 0.000 1.261 263 E HN 0.767 nan 8.360 nan 0.000 0.436 264 H N 2.446 121.669 119.070 0.255 0.000 2.855 264 H HA 0.310 4.865 4.556 -0.003 0.000 0.238 264 H C -0.711 174.694 175.328 0.128 0.000 1.847 264 H CA -0.032 56.092 56.048 0.127 0.000 1.368 264 H CB -0.116 29.703 29.762 0.095 0.000 1.758 264 H HN 0.196 nan 8.280 nan 0.000 0.546 265 M N 4.137 123.807 119.600 0.118 0.000 2.327 265 M HA 0.160 4.639 4.480 -0.003 0.000 0.298 265 M C -0.781 175.531 176.300 0.020 0.000 1.065 265 M CA -1.305 54.005 55.300 0.017 0.000 0.916 265 M CB 2.610 35.270 32.600 0.101 0.000 1.630 265 M HN 0.296 nan 8.290 nan 0.000 0.442 266 L N 1.891 123.091 121.223 -0.038 0.000 2.464 266 L HA 0.716 5.054 4.340 -0.003 0.000 0.264 266 L C -0.727 176.181 176.870 0.063 0.000 1.199 266 L CA -0.299 54.559 54.840 0.029 0.000 0.818 266 L CB 0.273 42.346 42.059 0.023 0.000 1.102 266 L HN 0.449 nan 8.230 nan 0.000 0.473 267 V N 3.148 123.130 119.914 0.114 0.000 2.577 267 V HA 0.647 4.765 4.120 -0.003 0.000 0.303 267 V C -0.340 175.869 176.094 0.192 0.000 1.042 267 V CA -0.437 61.957 62.300 0.156 0.000 0.872 267 V CB 1.377 33.299 31.823 0.166 0.000 0.998 267 V HN 0.937 nan 8.190 nan 0.000 0.423 268 L N 2.568 123.917 121.223 0.210 0.000 2.350 268 L HA 1.116 5.455 4.340 -0.003 0.000 0.260 268 L C 0.017 177.002 176.870 0.193 0.000 1.015 268 L CA -0.555 54.401 54.840 0.193 0.000 0.821 268 L CB 1.996 44.127 42.059 0.121 0.000 1.370 268 L HN 0.615 nan 8.230 nan 0.000 0.416 269 G N 1.353 110.186 108.800 0.056 0.000 2.416 269 G HA2 0.682 4.641 3.960 -0.003 0.000 0.324 269 G HA3 0.682 4.641 3.960 -0.003 0.000 0.324 269 G C -1.408 173.431 174.900 -0.101 0.000 1.194 269 G CA -0.534 44.376 45.100 -0.316 0.000 0.922 269 G HN 0.928 nan 8.290 nan 0.000 0.467 270 I N 1.516 122.066 120.570 -0.033 0.000 2.465 270 I HA 0.583 4.751 4.170 -0.003 0.000 0.291 270 I C -0.579 175.654 176.117 0.193 0.000 1.014 270 I CA -0.435 60.956 61.300 0.151 0.000 1.093 270 I CB 2.123 40.298 38.000 0.291 0.000 1.267 270 I HN 0.387 nan 8.210 nan 0.000 0.431 271 T N 6.271 120.876 114.554 0.085 0.000 2.807 271 T HA 0.363 4.712 4.350 -0.003 0.000 0.279 271 T C -0.282 174.132 174.700 -0.477 0.000 0.993 271 T CA -0.684 61.366 62.100 -0.083 0.000 0.970 271 T CB 1.047 69.862 68.868 -0.088 0.000 0.950 271 T HN 0.739 nan 8.240 nan 0.000 0.441 272 N N 2.967 121.117 118.700 -0.916 0.000 2.379 272 N HA 0.296 5.034 4.740 -0.003 0.000 0.260 272 N C -2.354 172.527 175.510 -1.049 0.000 1.254 272 N CA -2.227 49.730 53.050 -1.823 0.000 0.958 272 N CB -0.069 37.329 38.487 -1.815 0.000 1.208 272 N HN 0.110 nan 8.380 nan 0.000 0.532 273 P HA 0.015 nan 4.420 nan 0.000 0.231 273 P C -0.103 177.010 177.300 -0.311 0.000 1.158 273 P CA 1.060 63.858 63.100 -0.503 0.000 0.763 273 P CB 0.197 31.675 31.700 -0.370 0.000 0.805 274 E N -1.510 118.505 120.200 -0.309 0.000 2.476 274 E HA 0.296 4.645 4.350 -0.003 0.000 0.196 274 E C 1.441 177.961 176.600 -0.132 0.000 1.029 274 E CA 0.369 56.666 56.400 -0.170 0.000 0.896 274 E CB -0.591 29.037 29.700 -0.120 0.000 1.012 274 E HN 0.097 nan 8.360 nan 0.000 0.475 275 G N 1.201 109.900 108.800 -0.169 0.000 2.159 275 G HA2 -0.356 3.603 3.960 -0.003 0.000 0.256 275 G HA3 -0.356 3.603 3.960 -0.003 0.000 0.256 275 G C 0.122 174.990 174.900 -0.053 0.000 0.977 275 G CA 0.288 45.326 45.100 -0.104 0.000 0.652 275 G HN 0.344 nan 8.290 nan 0.000 0.531 276 E N 0.589 120.770 120.200 -0.031 0.000 2.259 276 E HA 0.486 4.834 4.350 -0.003 0.000 0.281 276 E C 0.022 176.744 176.600 0.203 0.000 1.037 276 E CA -0.411 56.051 56.400 0.103 0.000 0.854 276 E CB 0.383 30.205 29.700 0.203 0.000 1.051 276 E HN 0.311 nan 8.360 nan 0.000 0.409 277 K N 4.207 124.686 120.400 0.131 0.000 2.292 277 K HA 0.342 4.660 4.320 -0.003 0.000 0.257 277 K C -1.146 175.465 176.600 0.019 0.000 0.940 277 K CA -0.671 55.668 56.287 0.087 0.000 0.811 277 K CB 1.062 33.544 32.500 -0.030 0.000 1.120 277 K HN 0.348 nan 8.250 nan 0.000 0.428 278 K N 2.803 123.210 120.400 0.011 0.000 2.375 278 K HA 0.304 4.623 4.320 -0.003 0.000 0.249 278 K C -1.346 175.173 176.600 -0.135 0.000 0.942 278 K CA -0.883 55.364 56.287 -0.067 0.000 0.806 278 K CB 1.627 34.024 32.500 -0.173 0.000 1.227 278 K HN 0.383 nan 8.250 nan 0.000 0.430 279 Y N 1.587 121.931 120.300 0.072 0.000 2.342 279 Y HA 0.406 4.954 4.550 -0.003 0.000 0.334 279 Y C -0.050 175.905 175.900 0.091 0.000 1.067 279 Y CA -0.689 57.464 58.100 0.089 0.000 1.128 279 Y CB 1.033 39.538 38.460 0.075 0.000 1.200 279 Y HN 0.182 nan 8.280 nan 0.000 0.464 280 L N 3.031 124.395 121.223 0.235 0.000 2.362 280 L HA 0.879 5.217 4.340 -0.003 0.000 0.271 280 L C -0.499 176.461 176.870 0.150 0.000 1.002 280 L CA -1.179 53.765 54.840 0.174 0.000 0.818 280 L CB 1.984 44.131 42.059 0.145 0.000 1.298 280 L HN 0.662 nan 8.230 nan 0.000 0.420 281 A N 1.989 124.872 122.820 0.105 0.000 2.337 281 A HA 0.941 5.260 4.320 -0.003 0.000 0.329 281 A C -0.678 176.870 177.584 -0.061 0.000 1.146 281 A CA -0.433 51.636 52.037 0.054 0.000 0.800 281 A CB 1.586 20.638 19.000 0.087 0.000 1.220 281 A HN 0.787 nan 8.150 nan 0.000 0.472 282 A N 0.932 123.659 122.820 -0.156 0.000 2.398 282 A HA 0.780 5.099 4.320 -0.003 0.000 0.301 282 A C -0.311 176.919 177.584 -0.590 0.000 1.041 282 A CA 0.106 51.879 52.037 -0.439 0.000 0.711 282 A CB 1.274 19.953 19.000 -0.534 0.000 1.240 282 A HN 2.234 nan 8.150 nan 0.000 0.420 283 A N 2.212 124.666 122.820 -0.610 0.000 2.273 283 A HA 0.802 5.121 4.320 -0.003 0.000 0.315 283 A C -0.944 176.394 177.584 -0.410 0.000 1.256 283 A CA -0.272 51.550 52.037 -0.359 0.000 0.851 283 A CB -0.055 19.009 19.000 0.106 0.000 1.172 283 A HN 0.704 nan 8.150 nan 0.000 0.508 284 F N 3.483 123.408 119.950 -0.043 0.000 2.563 284 F HA 0.559 5.084 4.527 -0.002 0.000 0.316 284 F C -1.851 173.940 175.800 -0.015 0.000 1.076 284 F CA -2.211 55.768 58.000 -0.035 0.000 0.921 284 F CB 2.537 41.522 39.000 -0.025 0.000 1.209 284 F HN 0.410 nan 8.300 nan 0.000 0.462 285 P HA 0.032 nan 4.420 nan 0.000 0.286 285 P C -0.248 177.125 177.300 0.122 0.000 1.293 285 P CA -0.312 62.876 63.100 0.147 0.000 0.770 285 P CB 0.731 32.467 31.700 0.060 0.000 1.206 286 S N -1.114 114.639 115.700 0.088 0.000 2.576 286 S HA 0.316 4.784 4.470 -0.003 0.000 0.272 286 S C 0.770 175.351 174.600 -0.032 0.000 1.352 286 S CA 0.614 58.844 58.200 0.050 0.000 1.021 286 S CB -1.160 62.062 63.200 0.037 0.000 0.887 286 S HN 0.721 nan 8.310 nan 0.000 0.542 287 A N 1.656 124.444 122.820 -0.053 0.000 2.860 287 A HA -0.181 4.138 4.320 -0.003 0.000 0.267 287 A C 1.084 178.530 177.584 -0.230 0.000 1.421 287 A CA 0.934 52.892 52.037 -0.131 0.000 0.831 287 A CB -2.526 16.377 19.000 -0.163 0.000 1.041 287 A HN 0.856 nan 8.150 nan 0.000 0.623 288 C N -1.241 117.995 119.300 -0.108 0.000 3.183 288 C HA 0.538 4.997 4.460 -0.003 0.000 0.285 288 C C 2.036 177.103 174.990 0.128 0.000 1.313 288 C CA 0.429 59.419 59.018 -0.047 0.000 1.711 288 C CB -0.588 27.069 27.740 -0.138 0.000 2.135 288 C HN 2.410 nan 8.230 nan 0.000 0.651 289 G N 2.041 110.884 108.800 0.072 0.000 2.182 289 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.248 289 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.248 289 G C 0.923 175.880 174.900 0.095 0.000 1.042 289 G CA 0.757 45.888 45.100 0.053 0.000 0.775 289 G HN 0.562 nan 8.290 nan 0.000 0.501 290 K N -0.598 119.908 120.400 0.176 0.000 2.034 290 K HA -0.177 4.141 4.320 -0.003 0.000 0.214 290 K C 2.504 179.197 176.600 0.154 0.000 1.051 290 K CA 2.275 58.744 56.287 0.303 0.000 0.931 290 K CB -0.386 32.279 32.500 0.274 0.000 0.715 290 K HN 0.360 nan 8.250 nan 0.000 0.446 291 T N 1.428 116.020 114.554 0.065 0.000 2.788 291 T HA -0.093 4.256 4.350 -0.003 0.000 0.268 291 T C 1.507 176.191 174.700 -0.027 0.000 1.044 291 T CA 1.417 63.512 62.100 -0.008 0.000 1.139 291 T CB -0.309 68.546 68.868 -0.022 0.000 0.867 291 T HN 0.320 nan 8.240 nan 0.000 0.454 292 N N 1.223 119.924 118.700 0.001 0.000 2.120 292 N HA -0.033 4.705 4.740 -0.003 0.000 0.188 292 N C 1.707 177.197 175.510 -0.033 0.000 1.024 292 N CA 0.690 53.728 53.050 -0.020 0.000 0.852 292 N CB -0.635 37.838 38.487 -0.023 0.000 1.003 292 N HN 0.244 nan 8.380 nan 0.000 0.424 293 L N 1.084 122.313 121.223 0.011 0.000 2.093 293 L HA 0.071 4.409 4.340 -0.003 0.000 0.208 293 L C 2.044 178.943 176.870 0.049 0.000 1.085 293 L CA 1.359 56.224 54.840 0.042 0.000 0.755 293 L CB -0.948 41.242 42.059 0.217 0.000 0.904 293 L HN 0.123 nan 8.230 nan 0.000 0.435 294 A N 0.339 123.187 122.820 0.046 0.000 1.948 294 A HA -0.190 4.128 4.320 -0.003 0.000 0.220 294 A C 1.846 179.407 177.584 -0.040 0.000 1.177 294 A CA 2.178 54.221 52.037 0.010 0.000 0.636 294 A CB -0.691 18.293 19.000 -0.026 0.000 0.815 294 A HN 0.649 nan 8.150 nan 0.000 0.449 295 M N -2.011 117.538 119.600 -0.085 0.000 2.876 295 M HA 0.476 4.954 4.480 -0.003 0.000 0.367 295 M C 0.097 176.360 176.300 -0.061 0.000 1.242 295 M CA -0.301 54.942 55.300 -0.095 0.000 0.889 295 M CB -0.034 32.457 32.600 -0.183 0.000 1.353 295 M HN 0.272 nan 8.290 nan 0.000 0.511 296 M N 2.834 122.410 119.600 -0.040 0.000 2.260 296 M HA 0.060 4.538 4.480 -0.003 0.000 0.348 296 M C -0.275 176.006 176.300 -0.033 0.000 1.342 296 M CA 1.020 56.294 55.300 -0.044 0.000 1.040 296 M CB 0.389 32.955 32.600 -0.058 0.000 1.810 296 M HN 0.576 nan 8.290 nan 0.000 0.453 297 N N 7.640 126.319 118.700 -0.036 0.000 2.415 297 N HA 0.342 5.080 4.740 -0.003 0.000 0.246 297 N C -2.490 172.999 175.510 -0.034 0.000 1.078 297 N CA -1.476 51.557 53.050 -0.028 0.000 0.942 297 N CB 0.807 39.275 38.487 -0.031 0.000 1.140 297 N HN 0.457 nan 8.380 nan 0.000 0.501 298 P HA 0.051 nan 4.420 nan 0.000 0.275 298 P C 0.543 177.820 177.300 -0.038 0.000 1.227 298 P CA -0.259 62.818 63.100 -0.038 0.000 0.781 298 P CB 1.388 33.090 31.700 0.004 0.000 0.906 299 S N 3.092 118.748 115.700 -0.073 0.000 2.414 299 S HA -0.012 4.457 4.470 -0.003 0.000 0.227 299 S C 1.029 175.605 174.600 -0.039 0.000 1.022 299 S CA 0.123 58.284 58.200 -0.066 0.000 0.958 299 S CB -0.729 62.412 63.200 -0.099 0.000 0.797 299 S HN 0.359 nan 8.310 nan 0.000 0.493 300 L N 2.978 124.167 121.223 -0.056 0.000 2.455 300 L HA 0.301 4.639 4.340 -0.003 0.000 0.272 300 L C -2.384 174.574 176.870 0.146 0.000 1.174 300 L CA -1.868 52.970 54.840 -0.004 0.000 0.869 300 L CB 0.024 41.974 42.059 -0.181 0.000 1.130 300 L HN 0.106 nan 8.230 nan 0.000 0.474 301 P HA 0.110 nan 4.420 nan 0.000 0.268 301 P C 0.746 178.151 177.300 0.176 0.000 1.204 301 P CA 0.398 63.571 63.100 0.123 0.000 0.768 301 P CB 1.009 32.754 31.700 0.074 0.000 0.842 302 G N 0.417 109.264 108.800 0.079 0.000 2.253 302 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.251 302 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.251 302 G C -0.409 174.409 174.900 -0.137 0.000 0.998 302 G CA -0.559 44.514 45.100 -0.046 0.000 0.621 302 G HN 0.392 nan 8.290 nan 0.000 0.524 303 W N 1.010 122.264 121.300 -0.076 0.000 2.381 303 W HA 0.729 5.388 4.660 -0.002 0.000 0.329 303 W C 0.600 177.078 176.519 -0.068 0.000 1.157 303 W CA -0.450 56.839 57.345 -0.093 0.000 1.240 303 W CB 0.986 30.385 29.460 -0.102 0.000 1.199 303 W HN 0.110 nan 8.180 nan 0.000 0.579 304 K N 1.546 122.033 120.400 0.144 0.000 2.378 304 K HA 0.667 4.986 4.320 -0.003 0.000 0.252 304 K C -1.668 174.994 176.600 0.103 0.000 0.931 304 K CA -0.643 55.693 56.287 0.081 0.000 0.794 304 K CB 1.660 34.169 32.500 0.014 0.000 1.181 304 K HN 0.302 nan 8.250 nan 0.000 0.425 305 V N 3.352 123.310 119.914 0.073 0.000 2.540 305 V HA 0.414 4.532 4.120 -0.003 0.000 0.302 305 V C -0.821 175.297 176.094 0.040 0.000 1.035 305 V CA -0.714 61.622 62.300 0.061 0.000 0.873 305 V CB 1.801 33.654 31.823 0.051 0.000 0.992 305 V HN 0.836 nan 8.190 nan 0.000 0.428 306 E N 1.795 122.021 120.200 0.045 0.000 2.288 306 E HA 0.474 4.822 4.350 -0.003 0.000 0.268 306 E C -1.457 175.197 176.600 0.090 0.000 0.885 306 E CA -0.557 55.879 56.400 0.060 0.000 0.767 306 E CB 2.457 32.202 29.700 0.074 0.000 1.220 306 E HN 0.696 nan 8.360 nan 0.000 0.427 307 C N 3.038 122.389 119.300 0.086 0.000 2.295 307 C HA 0.366 4.825 4.460 -0.003 0.000 0.331 307 C C 1.279 176.375 174.990 0.177 0.000 1.280 307 C CA -0.301 58.776 59.018 0.100 0.000 1.746 307 C CB -0.289 27.463 27.740 0.021 0.000 2.328 307 C HN 0.692 nan 8.230 nan 0.000 0.521 308 V N 5.129 125.186 119.914 0.238 0.000 2.581 308 V HA 0.399 4.517 4.120 -0.003 0.000 0.240 308 V C 1.379 177.649 176.094 0.293 0.000 1.054 308 V CA 1.384 63.866 62.300 0.303 0.000 1.076 308 V CB -0.208 31.787 31.823 0.286 0.000 0.748 308 V HN 1.047 nan 8.190 nan 0.000 0.474 309 G N -0.192 108.758 108.800 0.251 0.000 2.646 309 G HA2 0.449 4.408 3.960 -0.003 0.000 0.291 309 G HA3 0.449 4.408 3.960 -0.003 0.000 0.291 309 G C -0.849 174.186 174.900 0.224 0.000 1.445 309 G CA 0.440 45.708 45.100 0.279 0.000 0.814 309 G HN 0.118 nan 8.290 nan 0.000 0.495 310 D N -1.189 119.374 120.400 0.271 0.000 2.433 310 D HA 0.166 4.805 4.640 -0.003 0.000 0.211 310 D C 0.341 176.712 176.300 0.118 0.000 1.114 310 D CA 0.282 54.364 54.000 0.137 0.000 0.837 310 D CB 1.230 42.050 40.800 0.033 0.000 0.984 310 D HN 0.310 nan 8.370 nan 0.000 0.505 311 D N -0.492 119.987 120.400 0.130 0.000 2.690 311 D HA 0.292 4.930 4.640 -0.003 0.000 0.235 311 D C -0.292 176.090 176.300 0.136 0.000 1.327 311 D CA 0.237 54.308 54.000 0.120 0.000 1.264 311 D CB 1.037 41.925 40.800 0.148 0.000 1.574 311 D HN 0.077 nan 8.370 nan 0.000 0.421 312 I N 1.096 121.730 120.570 0.107 0.000 2.569 312 I HA 0.696 4.864 4.170 -0.003 0.000 0.296 312 I C -0.911 175.260 176.117 0.090 0.000 1.028 312 I CA -1.040 60.329 61.300 0.115 0.000 1.082 312 I CB 2.281 40.309 38.000 0.047 0.000 1.264 312 I HN 0.057 nan 8.210 nan 0.000 0.429 313 A N 5.344 128.281 122.820 0.194 0.000 2.356 313 A HA 0.725 5.043 4.320 -0.003 0.000 0.310 313 A C -1.925 175.936 177.584 0.461 0.000 1.075 313 A CA -0.392 51.776 52.037 0.218 0.000 0.746 313 A CB 0.856 19.977 19.000 0.201 0.000 1.221 313 A HN 0.593 nan 8.150 nan 0.000 0.443 314 W N 2.242 123.647 121.300 0.176 0.000 2.376 314 W HA 0.668 5.326 4.660 -0.003 0.000 0.312 314 W C -0.268 176.347 176.519 0.160 0.000 1.060 314 W CA -1.122 56.382 57.345 0.264 0.000 1.221 314 W CB 1.001 30.601 29.460 0.233 0.000 1.281 314 W HN 0.498 nan 8.180 nan 0.000 0.456 315 M N 3.513 123.353 119.600 0.400 0.000 2.393 315 M HA 0.443 4.922 4.480 -0.003 0.000 0.316 315 M C -0.243 176.106 176.300 0.080 0.000 1.087 315 M CA -0.681 54.707 55.300 0.147 0.000 0.937 315 M CB 2.907 35.535 32.600 0.047 0.000 1.668 315 M HN 0.232 nan 8.290 nan 0.000 0.438 316 K N 2.397 122.762 120.400 -0.059 0.000 2.523 316 K HA 0.509 4.827 4.320 -0.003 0.000 0.257 316 K C -1.613 174.888 176.600 -0.164 0.000 0.932 316 K CA -0.550 55.677 56.287 -0.101 0.000 0.812 316 K CB 1.972 34.430 32.500 -0.070 0.000 1.326 316 K HN 0.554 nan 8.250 nan 0.000 0.433 317 F N 3.321 123.205 119.950 -0.111 0.000 2.578 317 F HA -0.061 4.465 4.527 -0.002 0.000 0.376 317 F C 1.337 177.108 175.800 -0.049 0.000 1.085 317 F CA 0.100 58.005 58.000 -0.159 0.000 1.260 317 F CB 0.444 39.173 39.000 -0.452 0.000 1.095 317 F HN 0.618 nan 8.300 nan 0.000 0.573 318 D N 2.446 122.970 120.400 0.207 0.000 2.478 318 D HA 0.287 4.925 4.640 -0.003 0.000 0.269 318 D C 0.972 177.360 176.300 0.147 0.000 1.232 318 D CA -0.285 53.801 54.000 0.144 0.000 1.059 318 D CB 0.304 41.177 40.800 0.122 0.000 1.104 318 D HN 0.436 nan 8.370 nan 0.000 0.566 319 A N -0.920 121.961 122.820 0.102 0.000 2.070 319 A HA -0.178 4.140 4.320 -0.003 0.000 0.220 319 A C 1.735 179.355 177.584 0.060 0.000 1.159 319 A CA 1.355 53.436 52.037 0.073 0.000 0.656 319 A CB -0.637 18.391 19.000 0.047 0.000 0.800 319 A HN 0.451 nan 8.150 nan 0.000 0.453 320 Q N -1.528 118.327 119.800 0.091 0.000 2.246 320 Q HA 0.370 4.709 4.340 -0.003 0.000 0.202 320 Q C 0.968 176.918 176.000 -0.084 0.000 0.883 320 Q CA 0.653 56.485 55.803 0.048 0.000 0.952 320 Q CB 0.286 29.118 28.738 0.157 0.000 1.078 320 Q HN 0.843 nan 8.270 nan 0.000 0.493 321 G N 0.193 108.982 108.800 -0.018 0.000 2.136 321 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.242 321 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.242 321 G C -0.280 174.628 174.900 0.015 0.000 0.989 321 G CA -0.242 44.805 45.100 -0.090 0.000 0.682 321 G HN 0.422 nan 8.290 nan 0.000 0.522 322 H N -0.776 118.410 119.070 0.192 0.000 2.525 322 H HA 0.404 4.958 4.556 -0.003 0.000 0.339 322 H C 0.126 175.532 175.328 0.131 0.000 1.109 322 H CA -0.628 55.514 56.048 0.156 0.000 1.352 322 H CB 1.695 31.503 29.762 0.076 0.000 1.461 322 H HN 0.084 nan 8.280 nan 0.000 0.533 323 L N 4.807 126.101 121.223 0.117 0.000 2.385 323 L HA 0.071 4.409 4.340 -0.003 0.000 0.281 323 L C 0.279 177.129 176.870 -0.032 0.000 1.106 323 L CA 0.023 54.778 54.840 -0.142 0.000 0.856 323 L CB -0.197 41.722 42.059 -0.234 0.000 1.186 323 L HN 0.357 nan 8.230 nan 0.000 0.453 324 R N 4.284 124.756 120.500 -0.046 0.000 2.229 324 R HA 0.639 4.977 4.340 -0.003 0.000 0.328 324 R C -0.392 175.890 176.300 -0.029 0.000 1.009 324 R CA -0.480 55.599 56.100 -0.035 0.000 0.864 324 R CB 1.092 31.373 30.300 -0.032 0.000 1.085 324 R HN 0.629 nan 8.270 nan 0.000 0.453 325 A N 4.426 127.229 122.820 -0.028 0.000 2.312 325 A HA 0.687 5.005 4.320 -0.003 0.000 0.326 325 A C 0.216 177.794 177.584 -0.009 0.000 1.172 325 A CA -0.811 51.237 52.037 0.020 0.000 0.821 325 A CB 0.569 19.596 19.000 0.045 0.000 1.166 325 A HN 0.804 nan 8.150 nan 0.000 0.493 326 I N -0.396 120.195 120.570 0.034 0.000 2.693 326 I HA 0.584 4.753 4.170 -0.003 0.000 0.303 326 I C -0.404 175.689 176.117 -0.040 0.000 1.025 326 I CA -1.002 60.284 61.300 -0.024 0.000 1.086 326 I CB 2.081 40.046 38.000 -0.058 0.000 1.268 326 I HN 0.492 nan 8.210 nan 0.000 0.440 327 N N 6.152 124.824 118.700 -0.047 0.000 2.406 327 N HA 0.374 5.112 4.740 -0.003 0.000 0.251 327 N C -1.763 173.609 175.510 -0.230 0.000 1.069 327 N CA -2.557 50.454 53.050 -0.065 0.000 0.947 327 N CB 1.026 39.583 38.487 0.116 0.000 1.111 327 N HN 0.471 nan 8.380 nan 0.000 0.497 328 P HA -0.013 nan 4.420 nan 0.000 0.236 328 P C -0.433 176.615 177.300 -0.421 0.000 1.177 328 P CA 0.787 63.437 63.100 -0.750 0.000 0.773 328 P CB 0.526 31.263 31.700 -1.606 0.000 0.878 329 E N -0.058 119.996 120.200 -0.243 0.000 2.312 329 E HA 0.158 4.507 4.350 -0.003 0.000 0.259 329 E C 0.247 176.836 176.600 -0.017 0.000 1.122 329 E CA -0.413 55.903 56.400 -0.140 0.000 0.922 329 E CB 0.384 30.017 29.700 -0.112 0.000 1.109 329 E HN -0.123 nan 8.360 nan 0.000 0.442 330 N N -0.918 117.762 118.700 -0.034 0.000 2.171 330 N HA 0.171 4.909 4.740 -0.003 0.000 0.212 330 N C -0.631 174.799 175.510 -0.132 0.000 1.184 330 N CA 0.074 53.164 53.050 0.067 0.000 0.888 330 N CB 1.209 39.709 38.487 0.022 0.000 1.038 330 N HN 0.499 nan 8.380 nan 0.000 0.517 331 G N -1.156 107.462 108.800 -0.303 0.000 2.606 331 G HA2 0.488 4.446 3.960 -0.003 0.000 0.300 331 G HA3 0.488 4.446 3.960 -0.003 0.000 0.300 331 G C -1.757 172.802 174.900 -0.568 0.000 1.360 331 G CA -0.733 44.048 45.100 -0.532 0.000 0.783 331 G HN 0.023 nan 8.290 nan 0.000 0.484 332 F N -0.230 119.732 119.950 0.020 0.000 2.482 332 F HA 0.556 5.082 4.527 -0.003 0.000 0.331 332 F C -0.657 175.184 175.800 0.069 0.000 1.115 332 F CA -0.764 57.271 58.000 0.058 0.000 0.955 332 F CB 2.458 41.525 39.000 0.112 0.000 1.136 332 F HN 0.289 nan 8.300 nan 0.000 0.452 333 F N 3.087 123.043 119.950 0.010 0.000 2.344 333 F HA 0.635 5.160 4.527 -0.003 0.000 0.344 333 F C 0.274 175.881 175.800 -0.322 0.000 1.140 333 F CA -0.932 56.968 58.000 -0.166 0.000 1.256 333 F CB 0.058 38.984 39.000 -0.124 0.000 1.573 333 F HN 0.466 nan 8.300 nan 0.000 0.547 334 G N 2.951 111.152 108.800 -0.999 0.000 2.371 334 G HA2 0.474 4.432 3.960 -0.003 0.000 0.326 334 G HA3 0.474 4.432 3.960 -0.003 0.000 0.326 334 G C -1.002 173.099 174.900 -1.331 0.000 1.127 334 G CA -0.683 43.702 45.100 -1.191 0.000 0.885 334 G HN 0.260 nan 8.290 nan 0.000 0.477 335 V N 1.991 121.483 119.914 -0.703 0.000 2.540 335 V HA 0.206 4.324 4.120 -0.003 0.000 0.297 335 V C 1.498 177.285 176.094 -0.511 0.000 1.024 335 V CA 0.732 62.725 62.300 -0.512 0.000 1.105 335 V CB 0.673 32.331 31.823 -0.274 0.000 0.938 335 V HN 0.984 nan 8.190 nan 0.000 0.482 336 A N 7.961 130.445 122.820 -0.560 0.000 1.855 336 A HA 0.162 4.480 4.320 -0.003 0.000 0.213 336 A C -1.296 175.633 177.584 -1.091 0.000 1.195 336 A CA 0.618 52.153 52.037 -0.837 0.000 0.610 336 A CB -1.104 17.316 19.000 -0.967 0.000 0.837 336 A HN 0.720 nan 8.150 nan 0.000 0.444 337 P HA 0.262 nan 4.420 nan 0.000 0.266 337 P C 0.806 178.002 177.300 -0.174 0.000 1.195 337 P CA 1.812 64.711 63.100 -0.336 0.000 0.768 337 P CB 0.431 32.041 31.700 -0.149 0.000 0.838 338 G N 1.466 110.285 108.800 0.032 0.000 2.179 338 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.260 338 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.260 338 G C 0.189 175.155 174.900 0.109 0.000 0.977 338 G CA 0.128 45.274 45.100 0.077 0.000 0.641 338 G HN 0.594 nan 8.290 nan 0.000 0.533 339 T N 1.739 116.364 114.554 0.118 0.000 2.729 339 T HA 0.615 4.963 4.350 -0.003 0.000 0.296 339 T C 0.389 175.310 174.700 0.368 0.000 0.928 339 T CA 0.597 62.816 62.100 0.198 0.000 1.045 339 T CB 1.358 70.277 68.868 0.085 0.000 0.902 339 T HN 1.276 nan 8.240 nan 0.000 0.500 340 S N 1.697 117.497 115.700 0.167 0.000 2.685 340 S HA 0.466 4.934 4.470 -0.003 0.000 0.282 340 S C 1.071 175.681 174.600 0.018 0.000 1.159 340 S CA -0.867 57.382 58.200 0.082 0.000 0.833 340 S CB 0.854 64.067 63.200 0.021 0.000 1.151 340 S HN 0.179 nan 8.310 nan 0.000 0.485 341 V N 1.622 121.524 119.914 -0.019 0.000 2.469 341 V HA -0.153 3.965 4.120 -0.003 0.000 0.251 341 V C 2.535 178.594 176.094 -0.058 0.000 1.064 341 V CA 2.149 64.426 62.300 -0.037 0.000 1.066 341 V CB -1.055 30.742 31.823 -0.044 0.000 0.667 341 V HN 0.850 nan 8.190 nan 0.000 0.461 342 K N 0.276 120.626 120.400 -0.084 0.000 2.031 342 K HA -0.126 4.192 4.320 -0.003 0.000 0.205 342 K C 2.332 178.842 176.600 -0.149 0.000 1.049 342 K CA 1.878 58.079 56.287 -0.143 0.000 0.939 342 K CB -0.395 31.981 32.500 -0.206 0.000 0.717 342 K HN 0.694 nan 8.250 nan 0.000 0.438 343 T N -1.623 112.877 114.554 -0.089 0.000 2.985 343 T HA -0.022 4.327 4.350 -0.003 0.000 0.266 343 T C 0.828 175.582 174.700 0.091 0.000 1.076 343 T CA 0.613 62.746 62.100 0.055 0.000 1.135 343 T CB 0.119 69.084 68.868 0.162 0.000 0.890 343 T HN -0.063 nan 8.240 nan 0.000 0.480 344 N N 1.166 119.882 118.700 0.027 0.000 2.824 344 N HA 0.244 4.982 4.740 -0.003 0.000 0.224 344 N C -2.594 172.898 175.510 -0.030 0.000 1.418 344 N CA -1.456 51.593 53.050 -0.002 0.000 0.743 344 N CB 1.734 40.221 38.487 0.000 0.000 1.395 344 N HN 0.017 nan 8.380 nan 0.000 0.548 345 P HA -0.077 nan 4.420 nan 0.000 0.218 345 P C 0.764 178.032 177.300 -0.053 0.000 1.149 345 P CA 1.073 64.148 63.100 -0.042 0.000 0.817 345 P CB 0.627 32.302 31.700 -0.041 0.000 0.785 346 N N 0.205 118.867 118.700 -0.064 0.000 2.216 346 N HA -0.048 4.690 4.740 -0.003 0.000 0.183 346 N C 1.936 177.377 175.510 -0.115 0.000 1.017 346 N CA 1.293 54.296 53.050 -0.078 0.000 0.861 346 N CB -0.756 37.684 38.487 -0.078 0.000 0.986 346 N HN 0.100 nan 8.380 nan 0.000 0.428 347 A N 1.869 124.602 122.820 -0.146 0.000 1.933 347 A HA -0.081 4.238 4.320 -0.003 0.000 0.218 347 A C 2.151 179.588 177.584 -0.245 0.000 1.175 347 A CA 0.832 52.728 52.037 -0.234 0.000 0.628 347 A CB -0.412 18.448 19.000 -0.234 0.000 0.814 347 A HN 0.091 nan 8.150 nan 0.000 0.444 348 I N -0.023 120.465 120.570 -0.136 0.000 2.226 348 I HA -0.239 3.930 4.170 -0.003 0.000 0.245 348 I C 2.229 178.296 176.117 -0.083 0.000 1.100 348 I CA 1.780 63.029 61.300 -0.086 0.000 1.374 348 I CB -1.147 36.834 38.000 -0.031 0.000 1.057 348 I HN 0.386 nan 8.210 nan 0.000 0.413 349 K N 0.183 120.540 120.400 -0.071 0.000 2.097 349 K HA -0.108 4.210 4.320 -0.003 0.000 0.205 349 K C 2.029 178.595 176.600 -0.057 0.000 1.050 349 K CA 1.719 57.976 56.287 -0.050 0.000 0.938 349 K CB -0.334 32.145 32.500 -0.036 0.000 0.718 349 K HN 0.275 nan 8.250 nan 0.000 0.442 350 T N 2.272 116.778 114.554 -0.080 0.000 2.684 350 T HA -0.142 4.206 4.350 -0.003 0.000 0.267 350 T C 1.775 176.423 174.700 -0.086 0.000 1.036 350 T CA 1.612 63.674 62.100 -0.064 0.000 1.148 350 T CB -0.338 68.505 68.868 -0.042 0.000 0.863 350 T HN 0.419 nan 8.240 nan 0.000 0.436 351 I N -0.814 119.664 120.570 -0.154 0.000 3.735 351 I HA 0.168 4.337 4.170 -0.003 0.000 0.310 351 I C 1.760 177.828 176.117 -0.082 0.000 1.270 351 I CA 0.186 61.395 61.300 -0.152 0.000 1.207 351 I CB -0.263 37.589 38.000 -0.247 0.000 1.013 351 I HN -0.055 nan 8.210 nan 0.000 0.452 352 Q N 2.949 122.704 119.800 -0.076 0.000 2.291 352 Q HA 0.003 4.342 4.340 -0.003 0.000 0.205 352 Q C 0.412 176.416 176.000 0.007 0.000 0.970 352 Q CA 1.062 56.827 55.803 -0.064 0.000 0.876 352 Q CB -0.065 28.678 28.738 0.008 0.000 0.935 352 Q HN 0.790 nan 8.270 nan 0.000 0.455 353 K N -1.102 119.310 120.400 0.020 0.000 2.536 353 K HA 0.309 4.627 4.320 -0.003 0.000 0.269 353 K C -0.571 176.065 176.600 0.060 0.000 0.965 353 K CA -0.746 55.581 56.287 0.067 0.000 0.860 353 K CB 1.281 33.822 32.500 0.067 0.000 1.423 353 K HN -0.260 nan 8.250 nan 0.000 0.438 354 N N 0.136 118.899 118.700 0.106 0.000 2.727 354 N HA -0.127 4.612 4.740 -0.003 0.000 0.249 354 N C -1.315 174.244 175.510 0.081 0.000 1.048 354 N CA 1.469 54.589 53.050 0.115 0.000 0.714 354 N CB -1.267 37.265 38.487 0.075 0.000 0.959 354 N HN 0.762 nan 8.380 nan 0.000 0.544 355 T N 0.653 115.258 114.554 0.086 0.000 2.861 355 T HA 0.645 4.993 4.350 -0.003 0.000 0.287 355 T C 0.622 175.316 174.700 -0.011 0.000 1.003 355 T CA -0.488 61.572 62.100 -0.067 0.000 0.977 355 T CB 1.897 70.600 68.868 -0.276 0.000 0.996 355 T HN 0.064 nan 8.240 nan 0.000 0.448 356 I N 3.294 123.822 120.570 -0.070 0.000 2.321 356 I HA 0.436 4.604 4.170 -0.003 0.000 0.291 356 I C -0.794 175.275 176.117 -0.080 0.000 0.998 356 I CA -0.604 60.742 61.300 0.076 0.000 1.227 356 I CB 0.746 38.797 38.000 0.084 0.000 1.368 356 I HN 0.484 nan 8.210 nan 0.000 0.466 357 F N 3.353 123.452 119.950 0.247 0.000 2.425 357 F HA 0.522 5.047 4.527 -0.003 0.000 0.331 357 F C 0.470 176.398 175.800 0.214 0.000 1.085 357 F CA -0.486 57.643 58.000 0.214 0.000 1.028 357 F CB 1.946 41.093 39.000 0.246 0.000 1.177 357 F HN 0.240 nan 8.300 nan 0.000 0.487 358 T N 2.634 117.371 114.554 0.306 0.000 2.881 358 T HA 0.256 4.604 4.350 -0.003 0.000 0.291 358 T C -0.371 174.413 174.700 0.141 0.000 0.990 358 T CA -0.788 61.434 62.100 0.203 0.000 0.976 358 T CB 0.892 69.832 68.868 0.120 0.000 0.970 358 T HN 0.614 nan 8.240 nan 0.000 0.438 359 N N 0.241 119.034 118.700 0.155 0.000 2.782 359 N HA -0.141 4.597 4.740 -0.003 0.000 0.251 359 N C 0.204 175.795 175.510 0.136 0.000 1.101 359 N CA 1.151 54.289 53.050 0.147 0.000 0.764 359 N CB -1.814 36.615 38.487 -0.096 0.000 1.122 359 N HN 0.684 nan 8.380 nan 0.000 0.561 360 V N -2.982 117.063 119.914 0.218 0.000 3.295 360 V HA 0.897 5.015 4.120 -0.003 0.000 0.308 360 V C 1.004 177.242 176.094 0.240 0.000 1.068 360 V CA -0.408 62.042 62.300 0.250 0.000 1.062 360 V CB 1.435 33.493 31.823 0.391 0.000 1.162 360 V HN 0.276 nan 8.190 nan 0.000 0.456 361 A N 0.740 123.673 122.820 0.189 0.000 2.271 361 A HA 0.666 4.985 4.320 -0.003 0.000 0.288 361 A C -0.012 177.622 177.584 0.083 0.000 1.094 361 A CA -0.422 51.684 52.037 0.116 0.000 0.828 361 A CB 0.652 19.659 19.000 0.012 0.000 1.091 361 A HN 1.106 nan 8.150 nan 0.000 0.493 362 E N 0.393 120.623 120.200 0.050 0.000 2.191 362 E HA 0.461 4.809 4.350 -0.003 0.000 0.263 362 E C -0.130 176.452 176.600 -0.030 0.000 0.881 362 E CA -0.550 55.860 56.400 0.017 0.000 0.757 362 E CB 1.142 30.863 29.700 0.036 0.000 1.147 362 E HN 0.776 nan 8.360 nan 0.000 0.414 363 T N 1.190 115.703 114.554 -0.068 0.000 2.828 363 T HA 0.073 4.422 4.350 -0.003 0.000 0.290 363 T C 1.366 176.013 174.700 -0.089 0.000 1.019 363 T CA -0.016 62.013 62.100 -0.117 0.000 1.031 363 T CB 1.363 70.141 68.868 -0.150 0.000 1.001 363 T HN 0.503 nan 8.240 nan 0.000 0.531 364 S N 0.191 115.838 115.700 -0.088 0.000 2.442 364 S HA -0.131 4.337 4.470 -0.003 0.000 0.236 364 S C 1.052 175.604 174.600 -0.079 0.000 1.007 364 S CA 0.831 58.990 58.200 -0.068 0.000 0.965 364 S CB -0.700 62.465 63.200 -0.058 0.000 0.773 364 S HN 0.917 nan 8.310 nan 0.000 0.504 365 D N 0.535 120.873 120.400 -0.103 0.000 2.370 365 D HA 0.333 4.972 4.640 -0.003 0.000 0.230 365 D C 1.130 177.332 176.300 -0.164 0.000 1.143 365 D CA 0.177 54.104 54.000 -0.122 0.000 0.834 365 D CB -0.736 39.989 40.800 -0.125 0.000 0.944 365 D HN 0.486 nan 8.370 nan 0.000 0.504 366 G N -0.886 107.828 108.800 -0.144 0.000 2.176 366 G HA2 -0.108 3.851 3.960 -0.003 0.000 0.252 366 G HA3 -0.108 3.851 3.960 -0.003 0.000 0.252 366 G C 0.517 175.270 174.900 -0.245 0.000 1.024 366 G CA -0.080 44.922 45.100 -0.163 0.000 0.755 366 G HN 0.805 nan 8.290 nan 0.000 0.507 367 G N -1.641 107.032 108.800 -0.212 0.000 2.552 367 G HA2 0.896 4.855 3.960 -0.003 0.000 0.318 367 G HA3 0.896 4.855 3.960 -0.003 0.000 0.318 367 G C 0.301 175.201 174.900 0.000 0.000 1.240 367 G CA 0.099 45.098 45.100 -0.168 0.000 1.002 367 G HN 1.502 nan 8.290 nan 0.000 0.493 368 V N -2.709 117.224 119.914 0.032 0.000 2.966 368 V HA 0.842 4.960 4.120 -0.003 0.000 0.317 368 V C -0.951 175.009 176.094 -0.223 0.000 1.070 368 V CA -1.129 61.062 62.300 -0.181 0.000 1.008 368 V CB 1.538 33.056 31.823 -0.508 0.000 1.070 368 V HN 0.672 nan 8.190 nan 0.000 0.457 369 Y N 1.726 121.783 120.300 -0.404 0.000 2.581 369 Y HA 0.747 5.296 4.550 -0.003 0.000 0.337 369 Y C -1.363 174.394 175.900 -0.239 0.000 1.108 369 Y CA -0.913 56.892 58.100 -0.492 0.000 1.033 369 Y CB 2.195 40.478 38.460 -0.296 0.000 1.318 369 Y HN 1.105 nan 8.280 nan 0.000 0.459 370 W N 1.120 122.215 121.300 -0.343 0.000 3.059 370 W HA 0.621 5.280 4.660 -0.003 0.000 0.329 370 W C -1.511 174.833 176.519 -0.292 0.000 1.246 370 W CA -1.124 56.076 57.345 -0.241 0.000 1.190 370 W CB 0.209 29.580 29.460 -0.149 0.000 1.423 370 W HN 0.354 nan 8.180 nan 0.000 0.571 371 E N 1.046 121.315 120.200 0.114 0.000 2.529 371 E HA 0.380 4.728 4.350 -0.003 0.000 0.259 371 E C 1.212 177.907 176.600 0.158 0.000 0.966 371 E CA 2.444 58.895 56.400 0.085 0.000 0.937 371 E CB 0.238 29.985 29.700 0.078 0.000 0.923 371 E HN 1.181 nan 8.360 nan 0.000 0.468 372 G N 3.056 111.901 108.800 0.074 0.000 2.162 372 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.260 372 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.260 372 G C 0.905 175.848 174.900 0.072 0.000 0.976 372 G CA 0.358 45.508 45.100 0.082 0.000 0.655 372 G HN 0.632 nan 8.290 nan 0.000 0.533 373 I N 0.203 120.716 120.570 -0.095 0.000 2.567 373 I HA 0.011 4.179 4.170 -0.003 0.000 0.257 373 I C 1.315 177.293 176.117 -0.232 0.000 1.184 373 I CA 1.663 62.769 61.300 -0.324 0.000 1.451 373 I CB -0.023 37.284 38.000 -1.156 0.000 1.089 373 I HN 0.285 nan 8.210 nan 0.000 0.441 374 D N 2.296 122.591 120.400 -0.176 0.000 2.699 374 D HA -0.257 4.382 4.640 -0.003 0.000 0.239 374 D C -0.196 176.053 176.300 -0.086 0.000 1.136 374 D CA 0.809 54.755 54.000 -0.090 0.000 0.668 374 D CB -1.001 39.760 40.800 -0.065 0.000 1.060 374 D HN 0.609 nan 8.370 nan 0.000 0.429 375 E N 0.264 120.411 120.200 -0.089 0.000 2.460 375 E HA 0.359 4.708 4.350 -0.003 0.000 0.249 375 E C -2.418 174.241 176.600 0.098 0.000 0.962 375 E CA -1.872 54.514 56.400 -0.023 0.000 0.787 375 E CB 1.137 30.794 29.700 -0.072 0.000 1.341 375 E HN 0.060 nan 8.360 nan 0.000 0.407 376 P HA -0.028 nan 4.420 nan 0.000 0.262 376 P C -0.662 176.672 177.300 0.056 0.000 1.182 376 P CA 0.204 63.345 63.100 0.069 0.000 0.761 376 P CB 0.439 32.156 31.700 0.028 0.000 0.795 377 L N 1.944 123.186 121.223 0.031 0.000 2.426 377 L HA 0.311 4.649 4.340 -0.003 0.000 0.271 377 L C 1.113 177.963 176.870 -0.033 0.000 1.169 377 L CA -0.532 54.285 54.840 -0.039 0.000 0.836 377 L CB 0.152 42.142 42.059 -0.115 0.000 1.112 377 L HN 0.412 nan 8.230 nan 0.000 0.465 378 A N 2.175 124.970 122.820 -0.042 0.000 2.406 378 A HA 0.332 4.650 4.320 -0.003 0.000 0.243 378 A C 0.477 178.036 177.584 -0.042 0.000 1.082 378 A CA -0.402 51.612 52.037 -0.038 0.000 0.786 378 A CB 0.126 19.101 19.000 -0.042 0.000 1.029 378 A HN 0.795 nan 8.150 nan 0.000 0.495 379 S N 0.389 116.069 115.700 -0.034 0.000 2.575 379 S HA 0.386 4.854 4.470 -0.003 0.000 0.295 379 S C 1.240 175.817 174.600 -0.038 0.000 1.267 379 S CA 0.121 58.301 58.200 -0.033 0.000 1.074 379 S CB 0.083 63.267 63.200 -0.027 0.000 0.829 379 S HN 2.526 nan 8.310 nan 0.000 0.497 380 G N 1.449 110.226 108.800 -0.039 0.000 2.184 380 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.264 380 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.264 380 G C 0.099 174.969 174.900 -0.049 0.000 0.975 380 G CA 0.004 45.080 45.100 -0.040 0.000 0.642 380 G HN 1.102 nan 8.290 nan 0.000 0.536 381 V N 2.335 122.212 119.914 -0.062 0.000 2.555 381 V HA 0.578 4.696 4.120 -0.003 0.000 0.286 381 V C 1.041 177.082 176.094 -0.089 0.000 1.044 381 V CA 0.622 62.873 62.300 -0.081 0.000 1.026 381 V CB 1.135 32.898 31.823 -0.101 0.000 0.981 381 V HN 0.730 nan 8.190 nan 0.000 0.480 382 T N 3.054 117.560 114.554 -0.080 0.000 2.940 382 T HA 0.799 5.148 4.350 -0.003 0.000 0.288 382 T C -0.640 174.016 174.700 -0.074 0.000 1.045 382 T CA -0.783 61.279 62.100 -0.062 0.000 1.018 382 T CB 1.839 70.690 68.868 -0.029 0.000 1.151 382 T HN 0.287 nan 8.240 nan 0.000 0.529 383 I N 1.425 121.985 120.570 -0.017 0.000 2.406 383 I HA 0.339 4.507 4.170 -0.003 0.000 0.290 383 I C -0.046 176.126 176.117 0.092 0.000 0.999 383 I CA -0.732 60.567 61.300 -0.001 0.000 1.124 383 I CB 2.065 40.089 38.000 0.040 0.000 1.289 383 I HN 0.671 nan 8.210 nan 0.000 0.441 384 T N 4.526 119.110 114.554 0.051 0.000 2.771 384 T HA 0.254 4.602 4.350 -0.003 0.000 0.291 384 T C 0.401 175.147 174.700 0.076 0.000 0.954 384 T CA -0.609 61.537 62.100 0.076 0.000 1.045 384 T CB 0.992 69.888 68.868 0.047 0.000 0.917 384 T HN 0.745 nan 8.240 nan 0.000 0.484 385 S N 3.809 119.572 115.700 0.105 0.000 2.617 385 S HA 0.123 4.591 4.470 -0.003 0.000 0.259 385 S C 1.473 176.132 174.600 0.099 0.000 1.301 385 S CA -0.920 57.320 58.200 0.066 0.000 0.984 385 S CB 0.347 63.607 63.200 0.099 0.000 0.954 385 S HN 0.914 nan 8.310 nan 0.000 0.572 386 W N 0.732 122.033 121.300 0.002 0.000 2.611 386 W HA 0.115 4.773 4.660 -0.003 0.000 0.251 386 W C 0.227 176.762 176.519 0.028 0.000 1.265 386 W CA 0.339 57.700 57.345 0.026 0.000 1.295 386 W CB -0.781 28.702 29.460 0.038 0.000 1.129 386 W HN 0.631 nan 8.180 nan 0.000 0.630 387 K N 1.204 121.198 120.400 -0.678 0.000 2.446 387 K HA -0.033 4.285 4.320 -0.003 0.000 0.203 387 K C 0.223 176.675 176.600 -0.246 0.000 1.027 387 K CA -0.161 55.753 56.287 -0.621 0.000 1.166 387 K CB -0.711 31.385 32.500 -0.675 0.000 0.869 387 K HN -0.092 nan 8.250 nan 0.000 0.504 388 N N 2.051 120.681 118.700 -0.117 0.000 2.740 388 N HA -0.165 4.574 4.740 -0.003 0.000 0.248 388 N C -1.326 174.170 175.510 -0.023 0.000 1.062 388 N CA 0.882 53.910 53.050 -0.037 0.000 0.704 388 N CB -0.901 37.570 38.487 -0.027 0.000 0.968 388 N HN 0.371 nan 8.380 nan 0.000 0.547 389 K N 0.110 120.507 120.400 -0.006 0.000 2.318 389 K HA 0.269 4.587 4.320 -0.003 0.000 0.249 389 K C -0.296 176.357 176.600 0.088 0.000 0.942 389 K CA -0.882 55.422 56.287 0.028 0.000 0.808 389 K CB 1.500 34.013 32.500 0.021 0.000 1.189 389 K HN 0.080 nan 8.250 nan 0.000 0.428 390 E N 1.500 121.742 120.200 0.071 0.000 2.465 390 E HA -0.070 4.278 4.350 -0.003 0.000 0.260 390 E C -1.541 175.153 176.600 0.157 0.000 0.980 390 E CA 0.555 57.010 56.400 0.090 0.000 0.927 390 E CB 0.373 30.094 29.700 0.036 0.000 0.934 390 E HN 0.356 nan 8.360 nan 0.000 0.459 391 W N 3.807 125.100 121.300 -0.011 0.000 2.819 391 W HA 0.528 5.187 4.660 -0.003 0.000 0.337 391 W C -0.957 175.560 176.519 -0.004 0.000 1.077 391 W CA -0.481 56.867 57.345 0.006 0.000 1.226 391 W CB 1.403 30.885 29.460 0.036 0.000 1.419 391 W HN 0.515 nan 8.180 nan 0.000 0.502 392 S N 2.094 117.263 115.700 -0.885 0.000 2.627 392 S HA 0.393 4.861 4.470 -0.003 0.000 0.283 392 S C 0.473 174.133 174.600 -1.568 0.000 1.127 392 S CA -0.079 57.585 58.200 -0.892 0.000 0.863 392 S CB 1.381 64.331 63.200 -0.416 0.000 1.121 392 S HN 0.670 nan 8.310 nan 0.000 0.479 393 S N 1.061 116.184 115.700 -0.961 0.000 2.507 393 S HA 0.001 4.469 4.470 -0.003 0.000 0.235 393 S C 0.874 175.263 174.600 -0.352 0.000 0.988 393 S CA 0.818 58.655 58.200 -0.605 0.000 0.944 393 S CB -0.637 62.478 63.200 -0.141 0.000 0.762 393 S HN 0.821 nan 8.310 nan 0.000 0.526 394 E N 1.070 121.063 120.200 -0.344 0.000 2.489 394 E HA 0.033 4.382 4.350 -0.003 0.000 0.193 394 E C 0.603 177.089 176.600 -0.190 0.000 1.057 394 E CA 0.220 56.500 56.400 -0.199 0.000 0.866 394 E CB -0.052 29.556 29.700 -0.153 0.000 0.916 394 E HN 0.405 nan 8.360 nan 0.000 0.500 395 D N 0.600 120.821 120.400 -0.299 0.000 2.264 395 D HA -0.062 4.576 4.640 -0.003 0.000 0.208 395 D C 1.472 177.739 176.300 -0.056 0.000 0.966 395 D CA 1.211 55.091 54.000 -0.200 0.000 0.864 395 D CB -0.081 40.535 40.800 -0.306 0.000 0.933 395 D HN 0.345 nan 8.370 nan 0.000 0.499 396 G N 1.109 109.898 108.800 -0.017 0.000 2.143 396 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.248 396 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.248 396 G C 0.013 174.986 174.900 0.122 0.000 0.991 396 G CA 0.623 45.754 45.100 0.051 0.000 0.689 396 G HN 0.524 nan 8.290 nan 0.000 0.522 397 E N -0.365 119.965 120.200 0.217 0.000 2.356 397 E HA 0.667 5.015 4.350 -0.003 0.000 0.275 397 E C -3.039 173.864 176.600 0.504 0.000 0.904 397 E CA -2.505 54.074 56.400 0.298 0.000 0.757 397 E CB 2.575 32.437 29.700 0.269 0.000 1.232 397 E HN 0.082 nan 8.360 nan 0.000 0.442 398 P HA -0.019 nan 4.420 nan 0.000 0.269 398 P C 1.127 178.502 177.300 0.124 0.000 1.209 398 P CA -0.356 62.904 63.100 0.267 0.000 0.776 398 P CB 0.763 32.524 31.700 0.102 0.000 0.876 399 C N 0.681 119.680 119.300 -0.502 0.000 2.448 399 C HA 0.409 4.868 4.460 -0.003 0.000 0.280 399 C C 1.100 176.035 174.990 -0.092 0.000 1.398 399 C CA 0.324 58.799 59.018 -0.905 0.000 1.774 399 C CB -1.395 25.355 27.740 -1.650 0.000 1.888 399 C HN 0.630 nan 8.230 nan 0.000 0.519 400 A N -0.039 122.754 122.820 -0.045 0.000 2.374 400 A HA 0.563 4.882 4.320 -0.003 0.000 0.317 400 A C -0.371 177.005 177.584 -0.346 0.000 1.094 400 A CA -0.367 51.635 52.037 -0.058 0.000 0.765 400 A CB 0.128 19.151 19.000 0.039 0.000 1.268 400 A HN 0.586 nan 8.150 nan 0.000 0.438 401 H N 2.190 120.650 119.070 -1.017 0.000 2.897 401 H HA 0.065 4.619 4.556 -0.003 0.000 0.347 401 H C -1.713 173.322 175.328 -0.489 0.000 1.068 401 H CA -0.641 54.769 56.048 -1.063 0.000 1.426 401 H CB 1.177 29.986 29.762 -1.588 0.000 1.410 401 H HN 0.286 nan 8.280 nan 0.000 0.597 402 P HA -0.131 nan 4.420 nan 0.000 0.219 402 P C 0.767 177.917 177.300 -0.250 0.000 1.146 402 P CA 1.424 64.278 63.100 -0.410 0.000 0.808 402 P CB 0.262 31.713 31.700 -0.416 0.000 0.779 403 N N -1.143 117.499 118.700 -0.097 0.000 2.268 403 N HA 0.006 4.745 4.740 -0.003 0.000 0.204 403 N C -0.268 175.243 175.510 0.001 0.000 1.124 403 N CA -0.150 52.908 53.050 0.014 0.000 0.838 403 N CB -0.255 38.273 38.487 0.068 0.000 0.994 403 N HN 0.004 nan 8.380 nan 0.000 0.489 404 S N -0.225 115.430 115.700 -0.075 0.000 2.576 404 S HA 0.299 4.768 4.470 -0.003 0.000 0.272 404 S C 0.110 174.578 174.600 -0.221 0.000 1.352 404 S CA -0.315 57.824 58.200 -0.101 0.000 1.021 404 S CB 1.105 64.238 63.200 -0.112 0.000 0.887 404 S HN 0.089 nan 8.310 nan 0.000 0.542 405 R N 0.647 121.013 120.500 -0.223 0.000 2.771 405 R HA 0.487 4.825 4.340 -0.003 0.000 0.274 405 R C -1.100 175.025 176.300 -0.291 0.000 0.987 405 R CA -0.669 55.124 56.100 -0.511 0.000 0.908 405 R CB 1.410 31.190 30.300 -0.866 0.000 1.213 405 R HN 0.800 nan 8.270 nan 0.000 0.468 406 F N -1.083 118.645 119.950 -0.369 0.000 2.458 406 F HA 0.668 5.193 4.527 -0.003 0.000 0.330 406 F C -0.072 175.508 175.800 -0.368 0.000 1.082 406 F CA -1.413 56.314 58.000 -0.455 0.000 0.995 406 F CB 1.182 39.893 39.000 -0.481 0.000 1.170 406 F HN 0.329 nan 8.300 nan 0.000 0.478 407 C N 3.426 122.665 119.300 -0.102 0.000 2.356 407 C HA 0.778 5.236 4.460 -0.003 0.000 0.324 407 C C -0.638 174.354 174.990 0.002 0.000 1.167 407 C CA 0.113 59.148 59.018 0.027 0.000 1.420 407 C CB -0.099 27.690 27.740 0.081 0.000 2.036 407 C HN 1.103 nan 8.230 nan 0.000 0.435 408 T N 6.950 121.548 114.554 0.074 0.000 2.933 408 T HA 0.608 4.956 4.350 -0.003 0.000 0.305 408 T C -2.997 171.665 174.700 -0.064 0.000 1.092 408 T CA -0.916 61.197 62.100 0.022 0.000 1.008 408 T CB 1.868 70.780 68.868 0.073 0.000 1.102 408 T HN 0.496 nan 8.240 nan 0.000 0.469 409 P HA 0.228 nan 4.420 nan 0.000 0.267 409 P C 0.106 177.219 177.300 -0.311 0.000 1.205 409 P CA -0.060 62.940 63.100 -0.167 0.000 0.765 409 P CB 0.535 32.188 31.700 -0.077 0.000 0.828 410 A N 3.452 125.914 122.820 -0.596 0.000 1.969 410 A HA -0.150 4.169 4.320 -0.003 0.000 0.218 410 A C 2.117 179.311 177.584 -0.650 0.000 1.169 410 A CA 1.896 53.337 52.037 -0.993 0.000 0.635 410 A CB -1.557 16.547 19.000 -1.493 0.000 0.810 410 A HN 0.579 nan 8.150 nan 0.000 0.445 411 S N -0.377 115.088 115.700 -0.392 0.000 2.440 411 S HA -0.246 4.222 4.470 -0.003 0.000 0.238 411 S C 1.662 176.213 174.600 -0.082 0.000 1.010 411 S CA 1.536 59.659 58.200 -0.128 0.000 0.972 411 S CB -0.477 62.786 63.200 0.104 0.000 0.774 411 S HN 0.705 nan 8.310 nan 0.000 0.501 412 Q N -0.341 119.409 119.800 -0.084 0.000 2.424 412 Q HA 0.195 4.533 4.340 -0.003 0.000 0.204 412 Q C 0.607 176.599 176.000 -0.014 0.000 0.933 412 Q CA -0.007 55.778 55.803 -0.030 0.000 0.929 412 Q CB 0.023 28.749 28.738 -0.019 0.000 1.037 412 Q HN 0.649 nan 8.270 nan 0.000 0.511 413 C N 3.200 122.498 119.300 -0.004 0.000 2.657 413 C HA 0.075 4.533 4.460 -0.003 0.000 0.404 413 C C -0.849 174.131 174.990 -0.017 0.000 1.369 413 C CA -1.686 57.344 59.018 0.020 0.000 1.665 413 C CB 0.354 28.153 27.740 0.098 0.000 2.453 413 C HN 0.363 nan 8.230 nan 0.000 0.599 414 P HA -0.147 nan 4.420 nan 0.000 0.218 414 P C 0.653 177.951 177.300 -0.003 0.000 1.146 414 P CA 1.753 64.847 63.100 -0.009 0.000 0.813 414 P CB -0.171 31.521 31.700 -0.014 0.000 0.778 415 I N -4.557 116.007 120.570 -0.010 0.000 3.816 415 I HA 0.319 4.487 4.170 -0.003 0.000 0.334 415 I C 0.490 176.614 176.117 0.012 0.000 1.551 415 I CA -1.063 60.240 61.300 0.005 0.000 1.153 415 I CB -0.414 37.586 38.000 0.000 0.000 1.197 415 I HN -0.327 nan 8.210 nan 0.000 0.439 416 I N 2.522 123.083 120.570 -0.016 0.000 2.741 416 I HA -0.035 4.133 4.170 -0.003 0.000 0.288 416 I C 0.544 176.699 176.117 0.064 0.000 1.192 416 I CA 0.490 61.751 61.300 -0.065 0.000 1.426 416 I CB 0.112 37.942 38.000 -0.285 0.000 1.367 416 I HN 0.361 nan 8.210 nan 0.000 0.563 417 D N 5.102 125.595 120.400 0.155 0.000 2.399 417 D HA 0.233 4.872 4.640 -0.003 0.000 0.241 417 D C 1.098 177.595 176.300 0.328 0.000 1.133 417 D CA 0.690 54.842 54.000 0.254 0.000 0.890 417 D CB 1.232 42.242 40.800 0.349 0.000 1.201 417 D HN 0.687 nan 8.370 nan 0.000 0.432 418 A N 3.226 126.195 122.820 0.249 0.000 2.019 418 A HA -0.008 4.310 4.320 -0.003 0.000 0.219 418 A C 1.781 179.479 177.584 0.190 0.000 1.164 418 A CA 1.578 53.741 52.037 0.211 0.000 0.644 418 A CB -0.433 18.653 19.000 0.142 0.000 0.805 418 A HN 0.597 nan 8.150 nan 0.000 0.449 419 A N -0.589 122.355 122.820 0.207 0.000 2.415 419 A HA 0.259 4.577 4.320 -0.003 0.000 0.248 419 A C 1.433 179.060 177.584 0.072 0.000 1.299 419 A CA 0.228 52.321 52.037 0.094 0.000 0.899 419 A CB -0.878 18.154 19.000 0.053 0.000 0.997 419 A HN 0.941 nan 8.150 nan 0.000 0.506 420 W N 0.396 121.713 121.300 0.028 0.000 2.525 420 W HA -0.006 4.653 4.660 -0.002 0.000 0.259 420 W C -0.039 176.462 176.519 -0.030 0.000 1.253 420 W CA 1.268 58.621 57.345 0.012 0.000 1.262 420 W CB -0.175 29.314 29.460 0.048 0.000 1.122 420 W HN 0.500 nan 8.180 nan 0.000 0.607 421 E N 0.877 120.621 120.200 -0.760 0.000 2.660 421 E HA 0.087 4.436 4.350 -0.003 0.000 0.216 421 E C -0.012 176.350 176.600 -0.397 0.000 0.986 421 E CA -0.141 55.783 56.400 -0.793 0.000 1.037 421 E CB 0.689 29.784 29.700 -1.008 0.000 1.041 421 E HN -0.101 nan 8.360 nan 0.000 0.480 422 S N 3.318 118.866 115.700 -0.255 0.000 2.533 422 S HA 0.033 4.501 4.470 -0.003 0.000 0.282 422 S C -1.364 173.143 174.600 -0.156 0.000 1.304 422 S CA -0.916 57.184 58.200 -0.167 0.000 1.063 422 S CB 0.699 63.831 63.200 -0.114 0.000 0.881 422 S HN 0.177 nan 8.310 nan 0.000 0.493 423 P HA -0.134 nan 4.420 nan 0.000 0.223 423 P C 1.106 178.350 177.300 -0.093 0.000 1.151 423 P CA 0.847 63.880 63.100 -0.113 0.000 0.787 423 P CB 0.146 31.790 31.700 -0.093 0.000 0.788 424 E N 0.347 120.495 120.200 -0.086 0.000 2.481 424 E HA 0.103 4.451 4.350 -0.003 0.000 0.195 424 E C 1.009 177.560 176.600 -0.083 0.000 1.047 424 E CA 0.728 57.085 56.400 -0.072 0.000 0.867 424 E CB -0.762 28.904 29.700 -0.057 0.000 0.858 424 E HN 0.156 nan 8.360 nan 0.000 0.513 425 G N 0.748 109.485 108.800 -0.106 0.000 2.828 425 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.463 425 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.463 425 G C -0.168 174.623 174.900 -0.181 0.000 1.394 425 G CA -0.053 44.973 45.100 -0.124 0.000 0.862 425 G HN 0.760 nan 8.290 nan 0.000 0.540 426 V N -2.367 117.392 119.914 -0.258 0.000 2.555 426 V HA 0.863 4.982 4.120 -0.003 0.000 0.302 426 V C -2.180 173.755 176.094 -0.265 0.000 1.038 426 V CA -1.982 60.033 62.300 -0.475 0.000 0.887 426 V CB 2.259 33.393 31.823 -1.147 0.000 0.991 426 V HN 0.914 nan 8.190 nan 0.000 0.434 427 P HA 0.367 nan 4.420 nan 0.000 0.282 427 P C -0.647 176.712 177.300 0.099 0.000 1.274 427 P CA -0.123 62.974 63.100 -0.005 0.000 0.770 427 P CB 0.971 32.643 31.700 -0.046 0.000 0.867 428 I N 4.111 124.741 120.570 0.101 0.000 2.352 428 I HA 0.157 4.325 4.170 -0.003 0.000 0.290 428 I C 1.411 177.619 176.117 0.153 0.000 1.036 428 I CA 0.075 61.461 61.300 0.142 0.000 1.336 428 I CB 0.358 38.425 38.000 0.113 0.000 1.407 428 I HN 0.437 nan 8.210 nan 0.000 0.497 429 E N 3.683 123.977 120.200 0.157 0.000 2.447 429 E HA 0.236 4.584 4.350 -0.003 0.000 0.204 429 E C 0.730 177.427 176.600 0.161 0.000 0.977 429 E CA -0.085 56.397 56.400 0.136 0.000 0.950 429 E CB 1.074 30.819 29.700 0.075 0.000 0.975 429 E HN 0.795 nan 8.360 nan 0.000 0.496 430 G N 0.985 109.897 108.800 0.186 0.000 2.731 430 G HA2 0.566 4.524 3.960 -0.003 0.000 0.298 430 G HA3 0.566 4.524 3.960 -0.003 0.000 0.298 430 G C -1.221 173.790 174.900 0.185 0.000 1.424 430 G CA -0.611 44.635 45.100 0.244 0.000 1.029 430 G HN -0.048 nan 8.290 nan 0.000 0.518 431 I N 1.843 122.495 120.570 0.137 0.000 2.378 431 I HA 0.427 4.595 4.170 -0.003 0.000 0.291 431 I C -0.445 175.567 176.117 -0.175 0.000 0.992 431 I CA -0.731 60.541 61.300 -0.047 0.000 1.154 431 I CB 2.024 39.982 38.000 -0.069 0.000 1.315 431 I HN 0.231 nan 8.210 nan 0.000 0.448 432 I N 6.358 126.771 120.570 -0.262 0.000 2.355 432 I HA 0.374 4.542 4.170 -0.003 0.000 0.288 432 I C -0.619 175.209 176.117 -0.482 0.000 0.999 432 I CA -0.309 60.858 61.300 -0.223 0.000 1.163 432 I CB 0.819 38.790 38.000 -0.048 0.000 1.316 432 I HN 0.332 nan 8.210 nan 0.000 0.454 433 F N 3.510 123.365 119.950 -0.159 0.000 2.399 433 F HA 0.797 5.323 4.527 -0.003 0.000 0.328 433 F C 0.964 176.537 175.800 -0.380 0.000 1.084 433 F CA -0.485 57.364 58.000 -0.252 0.000 1.053 433 F CB 1.957 40.827 39.000 -0.217 0.000 1.209 433 F HN 0.458 nan 8.300 nan 0.000 0.502 434 G N -0.140 108.651 108.800 -0.015 0.000 2.677 434 G HA2 0.616 4.575 3.960 -0.003 0.000 0.291 434 G HA3 0.616 4.575 3.960 -0.003 0.000 0.291 434 G C -1.529 173.307 174.900 -0.107 0.000 1.435 434 G CA -0.554 44.412 45.100 -0.222 0.000 0.826 434 G HN 0.953 nan 8.290 nan 0.000 0.491 435 G N -0.855 107.821 108.800 -0.207 0.000 2.682 435 G HA2 0.611 4.569 3.960 -0.003 0.000 0.290 435 G HA3 0.611 4.569 3.960 -0.003 0.000 0.290 435 G C -1.379 173.488 174.900 -0.054 0.000 1.425 435 G CA -0.876 44.185 45.100 -0.066 0.000 0.807 435 G HN 0.578 nan 8.290 nan 0.000 0.482 436 R N 0.853 121.305 120.500 -0.080 0.000 2.239 436 R HA 0.469 4.807 4.340 -0.003 0.000 0.332 436 R C -0.833 175.462 176.300 -0.009 0.000 0.988 436 R CA -0.661 55.383 56.100 -0.094 0.000 0.859 436 R CB 0.395 30.427 30.300 -0.446 0.000 1.148 436 R HN 0.267 nan 8.270 nan 0.000 0.482 437 R N 5.583 126.137 120.500 0.090 0.000 2.422 437 R HA 0.232 4.570 4.340 -0.003 0.000 0.307 437 R C -2.040 174.299 176.300 0.066 0.000 1.004 437 R CA -2.248 53.883 56.100 0.051 0.000 0.882 437 R CB 1.750 32.075 30.300 0.042 0.000 1.164 437 R HN 0.503 nan 8.270 nan 0.000 0.489 438 P HA -0.080 nan 4.420 nan 0.000 0.218 438 P C -0.009 177.274 177.300 -0.029 0.000 1.149 438 P CA 0.933 64.052 63.100 0.032 0.000 0.817 438 P CB 0.584 32.285 31.700 0.002 0.000 0.785 439 A N -1.852 120.925 122.820 -0.073 0.000 2.413 439 A HA 0.652 4.971 4.320 -0.003 0.000 0.307 439 A C 1.037 178.266 177.584 -0.591 0.000 1.087 439 A CA -0.018 51.893 52.037 -0.210 0.000 0.750 439 A CB 1.152 20.101 19.000 -0.084 0.000 1.296 439 A HN 0.208 nan 8.150 nan 0.000 0.423 440 G N -0.538 107.753 108.800 -0.848 0.000 2.347 440 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.247 440 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.247 440 G C 0.253 174.740 174.900 -0.689 0.000 1.037 440 G CA 0.446 44.591 45.100 -1.593 0.000 0.622 440 G HN 1.645 nan 8.290 nan 0.000 0.521 441 V N 3.187 122.897 119.914 -0.341 0.000 2.370 441 V HA 0.505 4.624 4.120 -0.003 0.000 0.283 441 V C -1.623 174.480 176.094 0.016 0.000 1.023 441 V CA -1.559 60.783 62.300 0.070 0.000 0.857 441 V CB 1.677 33.589 31.823 0.148 0.000 0.985 441 V HN 0.137 nan 8.190 nan 0.000 0.443 442 P HA 0.060 nan 4.420 nan 0.000 0.271 442 P C 0.850 177.994 177.300 -0.259 0.000 1.233 442 P CA -0.351 62.628 63.100 -0.201 0.000 0.789 442 P CB 0.662 32.308 31.700 -0.090 0.000 0.951 443 L N 2.486 123.299 121.223 -0.683 0.000 2.013 443 L HA -0.041 4.297 4.340 -0.003 0.000 0.212 443 L C 0.501 177.165 176.870 -0.343 0.000 1.073 443 L CA 2.105 56.581 54.840 -0.606 0.000 0.753 443 L CB -0.199 41.267 42.059 -0.987 0.000 0.890 443 L HN 0.205 nan 8.230 nan 0.000 0.432 444 V N -0.651 119.161 119.914 -0.170 0.000 2.891 444 V HA 0.456 4.575 4.120 -0.003 0.000 0.304 444 V C -1.548 174.721 176.094 0.291 0.000 1.171 444 V CA -0.626 61.700 62.300 0.045 0.000 0.943 444 V CB 1.885 33.722 31.823 0.024 0.000 1.037 444 V HN 0.376 nan 8.190 nan 0.000 0.427 445 Y N 2.418 122.890 120.300 0.286 0.000 2.638 445 Y HA 0.834 5.382 4.550 -0.003 0.000 0.339 445 Y C -0.773 175.469 175.900 0.569 0.000 1.084 445 Y CA -1.015 57.306 58.100 0.369 0.000 1.068 445 Y CB 1.694 40.283 38.460 0.215 0.000 1.294 445 Y HN 0.690 nan 8.280 nan 0.000 0.480 446 E N 1.746 122.385 120.200 0.731 0.000 2.199 446 E HA 0.689 5.038 4.350 -0.003 0.000 0.269 446 E C -0.797 176.044 176.600 0.401 0.000 0.899 446 E CA -1.155 55.536 56.400 0.484 0.000 0.772 446 E CB 1.850 31.896 29.700 0.577 0.000 1.155 446 E HN 1.037 nan 8.360 nan 0.000 0.408 447 A N 3.921 126.861 122.820 0.200 0.000 2.507 447 A HA 0.076 4.394 4.320 -0.003 0.000 0.235 447 A C 0.858 178.661 177.584 0.366 0.000 1.070 447 A CA 0.089 52.307 52.037 0.302 0.000 0.768 447 A CB 0.237 19.293 19.000 0.093 0.000 1.011 447 A HN 0.829 nan 8.150 nan 0.000 0.502 448 L N 0.762 122.261 121.223 0.460 0.000 2.375 448 L HA 0.103 4.441 4.340 -0.003 0.000 0.215 448 L C 0.991 178.001 176.870 0.234 0.000 1.108 448 L CA 1.087 56.009 54.840 0.137 0.000 0.830 448 L CB -0.357 41.588 42.059 -0.190 0.000 0.959 448 L HN 0.908 nan 8.230 nan 0.000 0.457 449 S N -3.652 112.221 115.700 0.288 0.000 2.636 449 S HA 0.055 4.523 4.470 -0.003 0.000 0.268 449 S C -0.045 174.749 174.600 0.323 0.000 1.159 449 S CA -0.903 57.464 58.200 0.279 0.000 0.815 449 S CB 0.365 63.704 63.200 0.231 0.000 1.130 449 S HN 0.213 nan 8.310 nan 0.000 0.471 450 W N 1.187 122.590 121.300 0.171 0.000 2.335 450 W HA -0.192 4.467 4.660 -0.001 0.000 0.311 450 W C 1.524 178.180 176.519 0.228 0.000 1.213 450 W CA 2.453 59.916 57.345 0.196 0.000 1.274 450 W CB -0.403 29.162 29.460 0.175 0.000 1.148 450 W HN 0.852 nan 8.180 nan 0.000 0.498 451 Q N -1.025 118.935 119.800 0.267 0.000 2.084 451 Q HA -0.248 4.090 4.340 -0.003 0.000 0.202 451 Q C 2.300 178.391 176.000 0.153 0.000 0.978 451 Q CA 2.125 58.033 55.803 0.174 0.000 0.844 451 Q CB -1.377 27.481 28.738 0.200 0.000 0.898 451 Q HN 0.485 nan 8.270 nan 0.000 0.426 452 H N -0.567 118.561 119.070 0.096 0.000 2.387 452 H HA -0.082 4.473 4.556 -0.003 0.000 0.299 452 H C 1.857 177.274 175.328 0.149 0.000 1.090 452 H CA 1.264 57.393 56.048 0.135 0.000 1.332 452 H CB -0.027 29.794 29.762 0.099 0.000 1.386 452 H HN 0.372 nan 8.280 nan 0.000 0.516 453 G N 0.434 109.179 108.800 -0.092 0.000 2.418 453 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.217 453 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.217 453 G C 1.881 176.629 174.900 -0.253 0.000 1.158 453 G CA 1.070 46.050 45.100 -0.200 0.000 0.771 453 G HN 0.344 nan 8.290 nan 0.000 0.545 454 V N 0.640 120.386 119.914 -0.280 0.000 2.287 454 V HA -0.169 3.949 4.120 -0.003 0.000 0.248 454 V C 2.352 178.377 176.094 -0.115 0.000 1.053 454 V CA 1.911 64.120 62.300 -0.152 0.000 1.027 454 V CB -0.743 31.078 31.823 -0.003 0.000 0.646 454 V HN 0.408 nan 8.190 nan 0.000 0.447 455 F N 0.886 120.748 119.950 -0.147 0.000 2.126 455 F HA -0.185 4.340 4.527 -0.003 0.000 0.299 455 F C 2.202 177.874 175.800 -0.212 0.000 1.096 455 F CA 1.764 59.703 58.000 -0.102 0.000 1.255 455 F CB -0.476 38.521 39.000 -0.006 0.000 0.997 455 F HN -0.038 nan 8.300 nan 0.000 0.479 456 V N 0.762 120.368 119.914 -0.513 0.000 2.332 456 V HA -0.265 3.854 4.120 -0.003 0.000 0.248 456 V C 2.782 178.393 176.094 -0.806 0.000 1.055 456 V CA 2.031 63.983 62.300 -0.580 0.000 1.038 456 V CB -1.667 29.985 31.823 -0.287 0.000 0.651 456 V HN 0.575 nan 8.190 nan 0.000 0.450 457 G N -0.582 107.433 108.800 -1.310 0.000 2.418 457 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.217 457 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.217 457 G C 1.741 175.770 174.900 -1.452 0.000 1.158 457 G CA 0.941 44.565 45.100 -2.461 0.000 0.771 457 G HN 0.616 nan 8.290 nan 0.000 0.545 458 A N 0.821 123.214 122.820 -0.711 0.000 1.972 458 A HA 0.367 4.685 4.320 -0.003 0.000 0.219 458 A C 2.556 180.096 177.584 -0.073 0.000 1.169 458 A CA 1.992 54.055 52.037 0.044 0.000 0.635 458 A CB -0.388 18.741 19.000 0.215 0.000 0.810 458 A HN 0.769 nan 8.150 nan 0.000 0.446 459 A N -1.166 121.412 122.820 -0.403 0.000 2.275 459 A HA 0.440 4.758 4.320 -0.003 0.000 0.212 459 A C 0.953 178.400 177.584 -0.229 0.000 1.201 459 A CA -0.293 51.555 52.037 -0.315 0.000 0.843 459 A CB -0.470 18.141 19.000 -0.648 0.000 0.873 459 A HN 0.509 nan 8.150 nan 0.000 0.492 460 M N 1.053 120.501 119.600 -0.254 0.000 2.261 460 M HA 0.091 4.570 4.480 -0.003 0.000 0.350 460 M C 0.132 176.295 176.300 -0.229 0.000 1.343 460 M CA 1.044 56.240 55.300 -0.174 0.000 1.003 460 M CB 0.158 32.661 32.600 -0.162 0.000 1.848 460 M HN 0.301 nan 8.290 nan 0.000 0.456 461 R N 1.280 121.633 120.500 -0.245 0.000 2.837 461 R HA 0.772 5.110 4.340 -0.003 0.000 0.271 461 R C -1.168 175.025 176.300 -0.178 0.000 0.993 461 R CA -0.891 54.999 56.100 -0.350 0.000 0.931 461 R CB 2.408 32.378 30.300 -0.549 0.000 1.206 461 R HN 0.627 nan 8.270 nan 0.000 0.474 462 S N 0.065 115.662 115.700 -0.172 0.000 2.535 462 S HA 0.105 4.573 4.470 -0.003 0.000 0.272 462 S C -1.555 172.972 174.600 -0.122 0.000 1.149 462 S CA -0.759 57.370 58.200 -0.118 0.000 0.888 462 S CB 1.643 64.786 63.200 -0.094 0.000 1.110 462 S HN 0.597 nan 8.310 nan 0.000 0.463 463 E N 2.717 122.848 120.200 -0.115 0.000 2.265 463 E HA 0.477 4.825 4.350 -0.003 0.000 0.272 463 E C 0.365 176.897 176.600 -0.114 0.000 1.067 463 E CA -0.223 56.115 56.400 -0.105 0.000 0.900 463 E CB 0.713 30.357 29.700 -0.093 0.000 1.017 463 E HN 0.652 nan 8.360 nan 0.000 0.431 474 I N 2.538 123.083 120.570 -0.040 0.000 2.433 474 I HA 0.481 4.650 4.170 -0.003 0.000 0.292 474 I C 0.156 176.236 176.117 -0.062 0.000 1.001 474 I CA -1.642 59.632 61.300 -0.044 0.000 1.119 474 I CB 1.607 39.586 38.000 -0.035 0.000 1.289 474 I HN 0.126 nan 8.210 nan 0.000 0.438 475 I N 6.384 126.909 120.570 -0.074 0.000 2.315 475 I HA 0.412 4.580 4.170 -0.003 0.000 0.291 475 I C -0.015 176.024 176.117 -0.130 0.000 1.006 475 I CA -0.148 61.086 61.300 -0.109 0.000 1.265 475 I CB 0.968 38.894 38.000 -0.124 0.000 1.387 475 I HN 0.372 nan 8.210 nan 0.000 0.475 476 M N 4.732 124.242 119.600 -0.150 0.000 2.591 476 M HA 0.434 4.913 4.480 -0.003 0.000 0.306 476 M C -0.545 175.607 176.300 -0.246 0.000 1.190 476 M CA -0.764 54.452 55.300 -0.140 0.000 0.889 476 M CB 2.298 34.855 32.600 -0.072 0.000 1.728 476 M HN 0.449 nan 8.290 nan 0.000 0.458 477 H N 1.196 120.071 119.070 -0.325 0.000 2.683 477 H HA 0.138 4.692 4.556 -0.003 0.000 0.339 477 H C -0.997 174.174 175.328 -0.261 0.000 1.081 477 H CA 0.573 56.346 56.048 -0.458 0.000 1.432 477 H CB 0.917 29.982 29.762 -1.161 0.000 1.462 477 H HN 0.435 nan 8.280 nan 0.000 0.557 478 D N 4.474 124.812 120.400 -0.103 0.000 2.586 478 D HA 0.152 4.790 4.640 -0.003 0.000 0.254 478 D C -2.711 173.565 176.300 -0.041 0.000 1.248 478 D CA -1.768 52.196 54.000 -0.059 0.000 0.843 478 D CB 0.912 41.684 40.800 -0.046 0.000 1.332 478 D HN 0.247 nan 8.370 nan 0.000 0.523 479 P HA 0.041 nan 4.420 nan 0.000 0.263 479 P C 0.226 177.660 177.300 0.223 0.000 1.195 479 P CA -0.053 63.088 63.100 0.069 0.000 0.762 479 P CB 0.091 31.833 31.700 0.071 0.000 0.799 480 F N 1.439 121.296 119.950 -0.155 0.000 3.021 480 F HA -0.300 4.226 4.527 -0.003 0.000 0.294 480 F C 1.474 177.334 175.800 0.100 0.000 0.761 480 F CA 1.088 59.056 58.000 -0.053 0.000 1.102 480 F CB -2.742 36.335 39.000 0.129 0.000 1.380 480 F HN 0.581 nan 8.300 nan 0.000 0.387 481 A N -1.560 121.363 122.820 0.171 0.000 2.816 481 A HA -0.302 4.016 4.320 -0.003 0.000 0.270 481 A C 1.367 179.123 177.584 0.286 0.000 1.413 481 A CA 1.710 53.887 52.037 0.233 0.000 0.866 481 A CB -1.428 17.731 19.000 0.265 0.000 1.032 481 A HN 0.447 nan 8.150 nan 0.000 0.642 482 M N -1.603 117.972 119.600 -0.042 0.000 2.346 482 M HA 0.145 4.623 4.480 -0.003 0.000 0.280 482 M C 1.634 177.274 176.300 -1.099 0.000 1.075 482 M CA 0.382 55.413 55.300 -0.447 0.000 0.989 482 M CB -0.333 31.791 32.600 -0.794 0.000 1.447 482 M HN 0.625 nan 8.290 nan 0.000 0.511 483 R N 1.705 121.801 120.500 -0.673 0.000 2.103 483 R HA -0.138 4.200 4.340 -0.003 0.000 0.242 483 R C -1.060 174.934 176.300 -0.511 0.000 1.142 483 R CA 1.681 57.488 56.100 -0.488 0.000 0.960 483 R CB -0.882 29.308 30.300 -0.182 0.000 0.858 483 R HN 0.180 nan 8.270 nan 0.000 0.439 484 P HA 0.003 nan 4.420 nan 0.000 0.245 484 P C -0.085 176.675 177.300 -0.900 0.000 1.212 484 P CA 1.015 63.586 63.100 -0.881 0.000 0.774 484 P CB 0.097 31.033 31.700 -1.274 0.000 0.999 485 F N -3.486 116.236 119.950 -0.380 0.000 2.798 485 F HA 0.299 4.824 4.527 -0.003 0.000 0.328 485 F C 0.667 176.294 175.800 -0.289 0.000 1.098 485 F CA -0.741 57.069 58.000 -0.317 0.000 1.172 485 F CB -0.080 38.727 39.000 -0.321 0.000 1.072 485 F HN -0.306 nan 8.300 nan 0.000 0.555 486 F N 1.256 121.152 119.950 -0.091 0.000 2.590 486 F HA 0.116 4.642 4.527 -0.003 0.000 0.389 486 F C 1.647 177.392 175.800 -0.091 0.000 1.049 486 F CA -0.065 57.823 58.000 -0.188 0.000 1.199 486 F CB 0.562 39.366 39.000 -0.327 0.000 1.058 486 F HN 0.073 nan 8.300 nan 0.000 0.556 487 G N 3.534 112.458 108.800 0.206 0.000 2.744 487 G HA2 0.068 4.026 3.960 -0.003 0.000 0.211 487 G HA3 0.068 4.026 3.960 -0.003 0.000 0.211 487 G C -0.383 174.706 174.900 0.314 0.000 1.143 487 G CA 0.509 45.746 45.100 0.228 0.000 0.788 487 G HN 0.764 nan 8.290 nan 0.000 0.534 488 Y N -3.474 116.894 120.300 0.114 0.000 2.818 488 Y HA 0.433 4.981 4.550 -0.003 0.000 0.341 488 Y C -0.618 175.308 175.900 0.045 0.000 1.283 488 Y CA -1.848 56.290 58.100 0.063 0.000 1.075 488 Y CB 0.208 38.687 38.460 0.032 0.000 1.370 488 Y HN -0.162 nan 8.280 nan 0.000 0.448 489 N N 1.801 120.527 118.700 0.043 0.000 2.315 489 N HA -0.141 4.598 4.740 -0.003 0.000 0.270 489 N C 0.503 175.847 175.510 -0.277 0.000 1.329 489 N CA 0.524 53.526 53.050 -0.081 0.000 0.860 489 N CB 0.127 38.626 38.487 0.020 0.000 1.095 489 N HN 0.783 nan 8.380 nan 0.000 0.487 490 F N 4.602 124.202 119.950 -0.584 0.000 2.202 490 F HA -0.005 4.520 4.527 -0.003 0.000 0.301 490 F C 2.003 177.584 175.800 -0.365 0.000 1.082 490 F CA 1.791 59.286 58.000 -0.842 0.000 1.313 490 F CB -0.614 37.724 39.000 -1.104 0.000 1.024 490 F HN 0.558 nan 8.300 nan 0.000 0.495 491 G N 0.410 108.981 108.800 -0.382 0.000 2.446 491 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.217 491 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.217 491 G C 1.797 176.594 174.900 -0.172 0.000 1.168 491 G CA 0.876 45.781 45.100 -0.326 0.000 0.771 491 G HN 0.384 nan 8.290 nan 0.000 0.551 492 K N -0.749 119.629 120.400 -0.036 0.000 2.148 492 K HA -0.054 4.264 4.320 -0.003 0.000 0.204 492 K C 2.158 178.930 176.600 0.286 0.000 1.050 492 K CA 0.988 57.359 56.287 0.140 0.000 0.942 492 K CB -0.270 32.383 32.500 0.255 0.000 0.724 492 K HN 0.487 nan 8.250 nan 0.000 0.446 493 Y N 1.776 122.079 120.300 0.006 0.000 2.200 493 Y HA -0.174 4.374 4.550 -0.002 0.000 0.290 493 Y C 1.803 177.764 175.900 0.101 0.000 1.137 493 Y CA 1.222 59.366 58.100 0.073 0.000 1.163 493 Y CB -0.108 38.178 38.460 -0.289 0.000 0.988 493 Y HN -0.095 nan 8.280 nan 0.000 0.518 494 L N -0.075 121.111 121.223 -0.063 0.000 2.046 494 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 494 L C 2.836 179.741 176.870 0.059 0.000 1.077 494 L CA 1.133 55.907 54.840 -0.111 0.000 0.747 494 L CB -0.966 40.904 42.059 -0.315 0.000 0.896 494 L HN 0.360 nan 8.230 nan 0.000 0.432 495 A N -0.655 122.203 122.820 0.062 0.000 1.933 495 A HA -0.300 4.019 4.320 -0.003 0.000 0.218 495 A C 2.117 179.811 177.584 0.183 0.000 1.175 495 A CA 1.991 54.096 52.037 0.113 0.000 0.628 495 A CB -0.780 18.272 19.000 0.086 0.000 0.814 495 A HN 0.511 nan 8.150 nan 0.000 0.444 496 H N -2.314 116.814 119.070 0.096 0.000 2.357 496 H HA -0.144 4.410 4.556 -0.003 0.000 0.301 496 H C 1.720 177.098 175.328 0.083 0.000 1.082 496 H CA 1.834 57.921 56.048 0.065 0.000 1.342 496 H CB -0.359 29.428 29.762 0.042 0.000 1.389 496 H HN 0.615 nan 8.280 nan 0.000 0.511 497 W N 0.519 121.740 121.300 -0.133 0.000 2.358 497 W HA -0.087 4.571 4.660 -0.002 0.000 0.303 497 W C 2.379 179.073 176.519 0.292 0.000 1.208 497 W CA 1.288 58.628 57.345 -0.008 0.000 1.274 497 W CB -0.437 28.974 29.460 -0.082 0.000 1.138 497 W HN 0.188 nan 8.180 nan 0.000 0.515 498 L N 0.094 121.579 121.223 0.437 0.000 2.083 498 L HA -0.236 4.102 4.340 -0.003 0.000 0.209 498 L C 2.635 179.709 176.870 0.340 0.000 1.083 498 L CA 1.678 56.778 54.840 0.433 0.000 0.752 498 L CB -1.184 41.033 42.059 0.264 0.000 0.899 498 L HN 0.005 nan 8.230 nan 0.000 0.433 499 S N -0.731 115.086 115.700 0.195 0.000 2.469 499 S HA -0.171 4.298 4.470 -0.003 0.000 0.238 499 S C 1.884 176.523 174.600 0.065 0.000 0.998 499 S CA 0.799 59.066 58.200 0.111 0.000 0.957 499 S CB -0.371 62.885 63.200 0.095 0.000 0.764 499 S HN 0.360 nan 8.310 nan 0.000 0.514 500 M N 1.305 120.942 119.600 0.062 0.000 2.279 500 M HA 0.056 4.534 4.480 -0.003 0.000 0.264 500 M C 2.530 178.705 176.300 -0.210 0.000 1.062 500 M CA 1.324 56.609 55.300 -0.024 0.000 1.099 500 M CB -0.522 32.033 32.600 -0.074 0.000 1.394 500 M HN 0.550 nan 8.290 nan 0.000 0.426 501 A N -0.472 122.207 122.820 -0.235 0.000 2.121 501 A HA -0.139 4.179 4.320 -0.003 0.000 0.218 501 A C 1.781 179.295 177.584 -0.116 0.000 1.154 501 A CA 1.260 53.149 52.037 -0.246 0.000 0.679 501 A CB -0.305 18.673 19.000 -0.037 0.000 0.795 501 A HN 0.466 nan 8.150 nan 0.000 0.458 502 Q N -1.239 118.524 119.800 -0.061 0.000 2.247 502 Q HA 0.152 4.490 4.340 -0.003 0.000 0.204 502 Q C 0.064 176.001 176.000 -0.105 0.000 0.872 502 Q CA -0.071 55.694 55.803 -0.063 0.000 0.951 502 Q CB -0.033 28.692 28.738 -0.022 0.000 1.099 502 Q HN 0.804 nan 8.270 nan 0.000 0.501 503 H N 1.453 120.375 119.070 -0.247 0.000 2.929 503 H HA 0.131 4.685 4.556 -0.003 0.000 0.317 503 H C -2.188 172.910 175.328 -0.383 0.000 1.031 503 H CA -1.860 53.969 56.048 -0.363 0.000 1.466 503 H CB 0.688 30.047 29.762 -0.671 0.000 1.482 503 H HN -0.070 nan 8.280 nan 0.000 0.561 504 P HA 0.044 nan 4.420 nan 0.000 0.264 504 P C -0.183 176.939 177.300 -0.297 0.000 1.193 504 P CA 1.018 63.893 63.100 -0.375 0.000 0.763 504 P CB 0.619 32.097 31.700 -0.369 0.000 0.810 505 A N 2.550 125.244 122.820 -0.210 0.000 2.798 505 A HA -0.135 4.183 4.320 -0.003 0.000 0.282 505 A C 0.906 178.359 177.584 -0.218 0.000 1.464 505 A CA 0.663 52.593 52.037 -0.178 0.000 0.844 505 A CB -2.220 16.692 19.000 -0.146 0.000 1.006 505 A HN 0.792 nan 8.150 nan 0.000 0.577 506 A N -0.009 122.646 122.820 -0.275 0.000 2.567 506 A HA 0.411 4.730 4.320 -0.003 0.000 0.240 506 A C 0.711 178.158 177.584 -0.229 0.000 1.053 506 A CA 0.625 52.437 52.037 -0.375 0.000 0.755 506 A CB 0.155 18.873 19.000 -0.470 0.000 0.978 506 A HN 0.463 nan 8.150 nan 0.000 0.507 507 K N 4.120 124.415 120.400 -0.176 0.000 2.360 507 K HA 0.295 4.614 4.320 -0.003 0.000 0.235 507 K C -0.743 175.848 176.600 -0.014 0.000 1.077 507 K CA 0.065 56.273 56.287 -0.131 0.000 1.035 507 K CB 0.425 32.747 32.500 -0.297 0.000 1.623 507 K HN 0.638 nan 8.250 nan 0.000 0.462 508 L N 3.708 124.891 121.223 -0.067 0.000 2.410 508 L HA 0.157 4.495 4.340 -0.003 0.000 0.273 508 L C -1.769 175.156 176.870 0.091 0.000 1.152 508 L CA -1.801 52.975 54.840 -0.106 0.000 0.855 508 L CB -0.157 41.702 42.059 -0.332 0.000 1.129 508 L HN 0.137 nan 8.230 nan 0.000 0.463 509 P HA 0.021 nan 4.420 nan 0.000 0.266 509 P C -0.549 176.917 177.300 0.276 0.000 1.195 509 P CA -0.226 63.019 63.100 0.242 0.000 0.768 509 P CB 0.474 32.341 31.700 0.278 0.000 0.838 510 K N 2.387 122.874 120.400 0.146 0.000 2.382 510 K HA 0.224 4.543 4.320 -0.003 0.000 0.275 510 K C -0.244 176.268 176.600 -0.147 0.000 1.009 510 K CA -0.015 56.256 56.287 -0.026 0.000 0.970 510 K CB 0.046 32.475 32.500 -0.118 0.000 0.934 510 K HN 0.397 nan 8.250 nan 0.000 0.479 511 I N 4.929 125.329 120.570 -0.284 0.000 2.404 511 I HA 0.309 4.477 4.170 -0.003 0.000 0.293 511 I C -0.756 175.068 176.117 -0.488 0.000 0.992 511 I CA -0.664 60.483 61.300 -0.254 0.000 1.149 511 I CB 0.857 38.812 38.000 -0.074 0.000 1.315 511 I HN 0.460 nan 8.210 nan 0.000 0.446 512 F N 3.868 123.819 119.950 0.001 0.000 2.611 512 F HA 0.520 5.046 4.527 -0.003 0.000 0.324 512 F C 0.054 175.799 175.800 -0.093 0.000 1.061 512 F CA -0.730 57.273 58.000 0.005 0.000 0.954 512 F CB 1.502 40.540 39.000 0.064 0.000 1.301 512 F HN 0.363 nan 8.300 nan 0.000 0.482 513 H N 1.152 120.118 119.070 -0.174 0.000 2.667 513 H HA 0.675 5.229 4.556 -0.003 0.000 0.353 513 H C -1.675 173.467 175.328 -0.310 0.000 1.072 513 H CA -0.641 55.195 56.048 -0.354 0.000 1.214 513 H CB 1.954 31.207 29.762 -0.848 0.000 1.600 513 H HN 0.567 nan 8.280 nan 0.000 0.527 514 V N 2.897 122.497 119.914 -0.523 0.000 2.864 514 V HA 0.545 4.663 4.120 -0.003 0.000 0.314 514 V C -0.603 175.092 176.094 -0.665 0.000 1.073 514 V CA -0.970 60.978 62.300 -0.586 0.000 0.956 514 V CB 1.937 33.158 31.823 -1.004 0.000 1.023 514 V HN 0.784 nan 8.190 nan 0.000 0.435 515 N N 2.081 120.447 118.700 -0.558 0.000 2.549 515 N HA 0.417 5.156 4.740 -0.003 0.000 0.281 515 N C -0.397 174.904 175.510 -0.347 0.000 1.084 515 N CA -0.735 52.086 53.050 -0.382 0.000 0.862 515 N CB 1.195 39.642 38.487 -0.066 0.000 1.333 515 N HN 0.885 nan 8.380 nan 0.000 0.523 516 W N 2.192 123.277 121.300 -0.358 0.000 2.937 516 W HA 0.227 4.885 4.660 -0.003 0.000 0.245 516 W C 0.084 176.163 176.519 -0.733 0.000 1.306 516 W CA -0.395 56.541 57.345 -0.683 0.000 1.470 516 W CB 0.100 28.841 29.460 -1.198 0.000 1.132 516 W HN 0.428 nan 8.180 nan 0.000 0.675 517 F N -0.069 119.959 119.950 0.131 0.000 2.683 517 F HA 0.293 4.818 4.527 -0.003 0.000 0.306 517 F C 1.278 177.262 175.800 0.307 0.000 1.102 517 F CA -0.846 57.307 58.000 0.256 0.000 1.244 517 F CB -0.266 38.845 39.000 0.186 0.000 1.029 517 F HN -0.390 nan 8.300 nan 0.000 0.545 518 R N 2.227 122.882 120.500 0.259 0.000 2.570 518 R HA 0.201 4.540 4.340 -0.003 0.000 0.277 518 R C -0.400 175.993 176.300 0.155 0.000 1.039 518 R CA 0.428 56.607 56.100 0.132 0.000 1.065 518 R CB 0.539 30.837 30.300 -0.002 0.000 0.964 518 R HN 0.148 nan 8.270 nan 0.000 0.428 519 K N 2.074 122.496 120.400 0.036 0.000 2.328 519 K HA 0.178 4.497 4.320 -0.003 0.000 0.246 519 K C -0.788 175.788 176.600 -0.040 0.000 0.955 519 K CA -1.019 55.241 56.287 -0.046 0.000 0.817 519 K CB 1.396 33.797 32.500 -0.166 0.000 1.208 519 K HN 0.656 nan 8.250 nan 0.000 0.432 520 D N 0.386 120.763 120.400 -0.039 0.000 2.414 520 D HA -0.027 4.612 4.640 -0.003 0.000 0.259 520 D C 0.672 176.949 176.300 -0.039 0.000 1.269 520 D CA -0.311 53.675 54.000 -0.024 0.000 1.028 520 D CB 0.515 41.314 40.800 -0.003 0.000 1.093 520 D HN 0.522 nan 8.370 nan 0.000 0.545 521 K N -1.013 119.373 120.400 -0.023 0.000 2.362 521 K HA -0.093 4.225 4.320 -0.003 0.000 0.200 521 K C 0.889 177.470 176.600 -0.031 0.000 1.046 521 K CA 1.081 57.354 56.287 -0.024 0.000 0.952 521 K CB -0.148 32.346 32.500 -0.011 0.000 0.753 521 K HN 0.239 nan 8.250 nan 0.000 0.466 522 E N 0.374 120.553 120.200 -0.035 0.000 2.476 522 E HA 0.125 4.473 4.350 -0.003 0.000 0.191 522 E C 0.707 177.264 176.600 -0.072 0.000 1.064 522 E CA 0.581 56.957 56.400 -0.041 0.000 0.866 522 E CB 0.596 30.280 29.700 -0.027 0.000 0.952 522 E HN 0.537 nan 8.360 nan 0.000 0.492 523 G N 1.039 109.778 108.800 -0.102 0.000 2.143 523 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.248 523 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.248 523 G C -0.018 174.713 174.900 -0.283 0.000 0.991 523 G CA 0.004 44.996 45.100 -0.180 0.000 0.689 523 G HN 0.033 nan 8.290 nan 0.000 0.522 524 K N 0.033 120.322 120.400 -0.185 0.000 2.218 524 K HA 0.465 4.783 4.320 -0.003 0.000 0.276 524 K C 0.440 176.948 176.600 -0.154 0.000 1.022 524 K CA -0.679 55.509 56.287 -0.165 0.000 0.946 524 K CB 0.531 33.012 32.500 -0.031 0.000 1.000 524 K HN 0.153 nan 8.250 nan 0.000 0.468 525 F N 2.049 122.035 119.950 0.061 0.000 2.538 525 F HA -0.010 4.516 4.527 -0.003 0.000 0.371 525 F C 1.801 177.638 175.800 0.061 0.000 1.087 525 F CA -0.171 57.871 58.000 0.071 0.000 1.250 525 F CB 0.231 39.281 39.000 0.084 0.000 1.110 525 F HN 0.340 nan 8.300 nan 0.000 0.570 526 L N 3.146 124.523 121.223 0.258 0.000 2.313 526 L HA -0.044 4.295 4.340 -0.003 0.000 0.214 526 L C 0.262 177.286 176.870 0.256 0.000 1.119 526 L CA 0.545 55.495 54.840 0.184 0.000 0.809 526 L CB 0.041 42.171 42.059 0.119 0.000 0.933 526 L HN 0.589 nan 8.230 nan 0.000 0.449 527 W N 1.754 123.077 121.300 0.039 0.000 2.683 527 W HA 0.270 4.928 4.660 -0.003 0.000 0.329 527 W C -2.023 174.470 176.519 -0.044 0.000 1.037 527 W CA -1.740 55.591 57.345 -0.023 0.000 1.232 527 W CB 2.008 31.436 29.460 -0.054 0.000 1.390 527 W HN -0.170 nan 8.180 nan 0.000 0.465 528 P HA -0.019 nan 4.420 nan 0.000 0.220 528 P C 1.069 178.112 177.300 -0.429 0.000 1.148 528 P CA 1.964 64.794 63.100 -0.449 0.000 0.803 528 P CB 0.482 31.886 31.700 -0.495 0.000 0.782 529 G N -0.498 107.807 108.800 -0.825 0.000 2.564 529 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.273 529 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.273 529 G C 0.172 174.862 174.900 -0.349 0.000 1.242 529 G CA 0.020 44.812 45.100 -0.514 0.000 0.951 529 G HN 0.201 nan 8.290 nan 0.000 0.564 530 F N -1.918 117.717 119.950 -0.524 0.000 2.512 530 F HA -0.291 4.235 4.527 -0.003 0.000 0.290 530 F C 2.671 178.251 175.800 -0.367 0.000 1.459 530 F CA 2.807 60.563 58.000 -0.406 0.000 1.366 530 F CB -1.675 37.145 39.000 -0.300 0.000 3.242 530 F HN 1.566 nan 8.300 nan 0.000 0.190 531 G N -0.324 108.451 108.800 -0.043 0.000 2.470 531 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.220 531 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.220 531 G C 1.100 175.907 174.900 -0.155 0.000 1.121 531 G CA 1.137 46.172 45.100 -0.110 0.000 0.766 531 G HN 0.542 nan 8.290 nan 0.000 0.553 532 E N 1.311 121.392 120.200 -0.198 0.000 2.409 532 E HA -0.065 4.284 4.350 -0.003 0.000 0.198 532 E C 1.786 178.346 176.600 -0.066 0.000 1.024 532 E CA 0.243 56.511 56.400 -0.220 0.000 0.861 532 E CB -0.260 29.157 29.700 -0.473 0.000 0.788 532 E HN 0.335 nan 8.360 nan 0.000 0.521 533 N N 0.975 119.579 118.700 -0.161 0.000 2.520 533 N HA -0.099 4.640 4.740 -0.003 0.000 0.185 533 N C 1.635 177.073 175.510 -0.120 0.000 1.068 533 N CA 0.919 53.858 53.050 -0.184 0.000 0.911 533 N CB -0.238 37.769 38.487 -0.799 0.000 0.961 533 N HN 0.194 nan 8.380 nan 0.000 0.446 534 S N 0.657 116.267 115.700 -0.150 0.000 2.419 534 S HA -0.116 4.353 4.470 -0.003 0.000 0.235 534 S C 1.820 176.250 174.600 -0.284 0.000 1.019 534 S CA 0.676 58.740 58.200 -0.226 0.000 0.982 534 S CB -0.163 62.881 63.200 -0.259 0.000 0.789 534 S HN 0.307 nan 8.310 nan 0.000 0.490 535 R N 0.520 120.954 120.500 -0.110 0.000 2.090 535 R HA 0.133 4.472 4.340 -0.003 0.000 0.228 535 R C 2.263 178.569 176.300 0.010 0.000 1.110 535 R CA 1.123 57.192 56.100 -0.051 0.000 0.973 535 R CB -0.616 29.774 30.300 0.149 0.000 0.869 535 R HN 0.331 nan 8.270 nan 0.000 0.440 536 V N 1.418 121.372 119.914 0.068 0.000 2.358 536 V HA -0.182 3.936 4.120 -0.003 0.000 0.246 536 V C 2.257 178.398 176.094 0.080 0.000 1.047 536 V CA 1.513 63.869 62.300 0.093 0.000 1.035 536 V CB -0.377 31.544 31.823 0.163 0.000 0.658 536 V HN 0.287 nan 8.190 nan 0.000 0.452 537 L N -0.046 121.178 121.223 0.003 0.000 2.083 537 L HA -0.217 4.122 4.340 -0.003 0.000 0.209 537 L C 2.602 179.428 176.870 -0.074 0.000 1.083 537 L CA 2.004 56.826 54.840 -0.029 0.000 0.752 537 L CB -0.603 41.437 42.059 -0.032 0.000 0.899 537 L HN 0.496 nan 8.230 nan 0.000 0.433 538 E N -0.142 119.887 120.200 -0.285 0.000 2.058 538 E HA -0.308 4.040 4.350 -0.003 0.000 0.194 538 E C 2.112 178.759 176.600 0.078 0.000 0.997 538 E CA 1.890 58.087 56.400 -0.338 0.000 0.801 538 E CB -0.283 29.084 29.700 -0.555 0.000 0.746 538 E HN 0.474 nan 8.360 nan 0.000 0.450 539 W N 0.929 122.189 121.300 -0.067 0.000 2.338 539 W HA -0.184 4.474 4.660 -0.002 0.000 0.304 539 W C 2.166 178.685 176.519 -0.001 0.000 1.212 539 W CA 2.003 59.344 57.345 -0.006 0.000 1.264 539 W CB -0.245 29.200 29.460 -0.026 0.000 1.142 539 W HN 0.088 nan 8.180 nan 0.000 0.512 540 M N -1.003 118.524 119.600 -0.122 0.000 2.080 540 M HA -0.194 4.285 4.480 -0.003 0.000 0.260 540 M C 2.199 178.422 176.300 -0.128 0.000 1.068 540 M CA 2.070 57.056 55.300 -0.522 0.000 1.109 540 M CB -1.101 31.018 32.600 -0.801 0.000 1.342 540 M HN 0.083 nan 8.290 nan 0.000 0.405 541 F N 1.586 121.483 119.950 -0.089 0.000 2.065 541 F HA -0.330 4.195 4.527 -0.002 0.000 0.298 541 F C 2.138 177.956 175.800 0.030 0.000 1.112 541 F CA 1.806 59.838 58.000 0.054 0.000 1.212 541 F CB -0.226 38.905 39.000 0.219 0.000 0.975 541 F HN 0.184 nan 8.300 nan 0.000 0.476 542 N N 0.121 119.006 118.700 0.309 0.000 2.270 542 N HA -0.096 4.643 4.740 -0.003 0.000 0.181 542 N C 1.881 177.365 175.510 -0.043 0.000 1.016 542 N CA 0.663 53.816 53.050 0.171 0.000 0.870 542 N CB -0.382 38.201 38.487 0.159 0.000 0.979 542 N HN 0.222 nan 8.380 nan 0.000 0.431 543 R N 1.073 121.441 120.500 -0.220 0.000 2.081 543 R HA 0.023 4.361 4.340 -0.003 0.000 0.235 543 R C 2.216 178.468 176.300 -0.080 0.000 1.131 543 R CA 0.538 56.484 56.100 -0.257 0.000 0.960 543 R CB -0.887 29.126 30.300 -0.477 0.000 0.856 543 R HN 0.323 nan 8.270 nan 0.000 0.436 544 I N 1.070 121.633 120.570 -0.012 0.000 2.335 544 I HA -0.260 3.909 4.170 -0.003 0.000 0.251 544 I C 1.064 177.152 176.117 -0.048 0.000 1.129 544 I CA 1.366 62.660 61.300 -0.009 0.000 1.402 544 I CB -0.221 37.757 38.000 -0.037 0.000 1.069 544 I HN -0.007 nan 8.210 nan 0.000 0.424 545 D N 0.442 120.806 120.400 -0.060 0.000 2.328 545 D HA 0.102 4.741 4.640 -0.003 0.000 0.226 545 D C 1.524 177.815 176.300 -0.016 0.000 1.066 545 D CA 0.871 54.851 54.000 -0.033 0.000 0.861 545 D CB 0.294 41.097 40.800 0.004 0.000 0.912 545 D HN 0.415 nan 8.370 nan 0.000 0.521 546 G N 1.225 110.005 108.800 -0.034 0.000 2.143 546 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.249 546 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.249 546 G C 0.504 175.382 174.900 -0.037 0.000 0.981 546 G CA 0.102 45.179 45.100 -0.038 0.000 0.665 546 G HN 0.301 nan 8.290 nan 0.000 0.528 547 K N 1.012 121.391 120.400 -0.035 0.000 2.472 547 K HA 0.494 4.812 4.320 -0.003 0.000 0.280 547 K C 1.169 177.749 176.600 -0.034 0.000 1.028 547 K CA 0.761 57.037 56.287 -0.019 0.000 1.045 547 K CB 0.385 32.884 32.500 -0.001 0.000 0.902 547 K HN 0.796 nan 8.250 nan 0.000 0.478 548 A N 3.971 126.790 122.820 -0.003 0.000 3.029 548 A HA 0.057 4.375 4.320 -0.003 0.000 0.251 548 A C 0.458 178.072 177.584 0.049 0.000 1.749 548 A CA 0.276 52.315 52.037 0.003 0.000 1.386 548 A CB -0.857 18.150 19.000 0.011 0.000 1.043 548 A HN 0.695 nan 8.150 nan 0.000 0.638 549 S N -1.110 114.638 115.700 0.079 0.000 2.583 549 S HA 0.166 4.635 4.470 -0.003 0.000 0.239 549 S C 0.493 175.304 174.600 0.353 0.000 0.966 549 S CA -0.200 58.135 58.200 0.225 0.000 0.973 549 S CB -0.122 63.268 63.200 0.316 0.000 0.794 549 S HN 0.357 nan 8.310 nan 0.000 0.463 550 T N 2.755 117.430 114.554 0.202 0.000 2.837 550 T HA 0.426 4.774 4.350 -0.003 0.000 0.285 550 T C -0.636 174.183 174.700 0.198 0.000 0.984 550 T CA -0.476 61.761 62.100 0.229 0.000 1.049 550 T CB 0.996 69.828 68.868 -0.060 0.000 0.947 550 T HN 0.402 nan 8.240 nan 0.000 0.472 551 K N 4.189 124.738 120.400 0.247 0.000 2.426 551 K HA 0.468 4.786 4.320 -0.003 0.000 0.254 551 K C -1.077 175.674 176.600 0.251 0.000 0.936 551 K CA -0.855 55.542 56.287 0.184 0.000 0.801 551 K CB 1.263 33.809 32.500 0.077 0.000 1.139 551 K HN 0.378 nan 8.250 nan 0.000 0.424 552 L N 4.073 125.431 121.223 0.225 0.000 2.367 552 L HA 0.327 4.665 4.340 -0.003 0.000 0.275 552 L C -0.330 176.548 176.870 0.012 0.000 1.129 552 L CA 0.807 55.735 54.840 0.146 0.000 0.839 552 L CB 1.079 43.211 42.059 0.122 0.000 1.133 552 L HN 0.867 nan 8.230 nan 0.000 0.453 553 T N 1.381 115.889 114.554 -0.077 0.000 2.887 553 T HA 0.591 4.939 4.350 -0.003 0.000 0.292 553 T C -2.136 172.430 174.700 -0.223 0.000 1.087 553 T CA -1.566 60.451 62.100 -0.138 0.000 1.009 553 T CB 1.513 70.286 68.868 -0.159 0.000 1.203 553 T HN 0.391 nan 8.240 nan 0.000 0.518 554 P HA 0.032 nan 4.420 nan 0.000 0.219 554 P C 1.461 178.541 177.300 -0.367 0.000 1.146 554 P CA 0.866 63.801 63.100 -0.275 0.000 0.808 554 P CB -0.253 31.298 31.700 -0.247 0.000 0.779 555 I N -6.019 114.249 120.570 -0.503 0.000 3.603 555 I HA 0.431 4.599 4.170 -0.003 0.000 0.297 555 I C 0.844 176.778 176.117 -0.305 0.000 1.269 555 I CA 0.211 61.156 61.300 -0.592 0.000 1.361 555 I CB 0.026 37.279 38.000 -1.246 0.000 1.063 555 I HN -0.055 nan 8.210 nan 0.000 0.448 556 G N 0.419 109.066 108.800 -0.254 0.000 2.340 556 G HA2 0.086 4.045 3.960 -0.003 0.000 0.282 556 G HA3 0.086 4.045 3.960 -0.003 0.000 0.282 556 G C -1.639 173.188 174.900 -0.120 0.000 1.312 556 G CA -0.924 44.120 45.100 -0.094 0.000 0.942 556 G HN 0.165 nan 8.290 nan 0.000 0.495 557 Y N 0.580 121.048 120.300 0.280 0.000 2.304 557 Y HA 0.602 5.150 4.550 -0.003 0.000 0.328 557 Y C 1.403 177.528 175.900 0.376 0.000 1.123 557 Y CA -0.324 57.956 58.100 0.300 0.000 1.218 557 Y CB 1.092 39.769 38.460 0.361 0.000 1.207 557 Y HN 0.661 nan 8.280 nan 0.000 0.495 558 I N 0.603 121.387 120.570 0.357 0.000 2.982 558 I HA 0.690 4.859 4.170 -0.003 0.000 0.312 558 I C -2.854 173.206 176.117 -0.097 0.000 1.041 558 I CA -3.328 58.029 61.300 0.095 0.000 1.053 558 I CB 1.870 39.908 38.000 0.063 0.000 1.248 558 I HN 0.235 nan 8.210 nan 0.000 0.471 559 P HA 0.100 nan 4.420 nan 0.000 0.268 559 P C -0.845 176.279 177.300 -0.295 0.000 1.204 559 P CA -0.119 62.604 63.100 -0.628 0.000 0.768 559 P CB 0.416 31.393 31.700 -1.204 0.000 0.842 560 K N 2.011 122.392 120.400 -0.030 0.000 2.455 560 K HA -0.062 4.257 4.320 -0.003 0.000 0.269 560 K C 0.557 177.087 176.600 -0.116 0.000 0.972 560 K CA 0.265 56.533 56.287 -0.032 0.000 0.938 560 K CB 0.263 32.792 32.500 0.049 0.000 0.931 560 K HN 0.538 nan 8.250 nan 0.000 0.507 561 E N 1.488 121.637 120.200 -0.086 0.000 2.529 561 E HA -0.196 4.152 4.350 -0.003 0.000 0.259 561 E C -0.421 176.148 176.600 -0.051 0.000 0.966 561 E CA 0.542 56.893 56.400 -0.081 0.000 0.937 561 E CB 0.187 29.864 29.700 -0.039 0.000 0.923 561 E HN 0.466 nan 8.360 nan 0.000 0.468 562 D N 1.531 121.895 120.400 -0.060 0.000 2.978 562 D HA -0.285 4.353 4.640 -0.003 0.000 0.205 562 D C 0.738 177.035 176.300 -0.005 0.000 1.093 562 D CA 1.117 55.104 54.000 -0.021 0.000 1.006 562 D CB -1.169 39.635 40.800 0.006 0.000 1.116 562 D HN 0.522 nan 8.370 nan 0.000 0.419 563 A N -0.134 122.673 122.820 -0.022 0.000 1.930 563 A HA 0.076 4.394 4.320 -0.003 0.000 0.215 563 A C 1.189 178.805 177.584 0.054 0.000 1.176 563 A CA 0.409 52.478 52.037 0.053 0.000 0.632 563 A CB 0.077 19.151 19.000 0.123 0.000 0.819 563 A HN 0.219 nan 8.150 nan 0.000 0.445 564 L N 1.037 122.214 121.223 -0.077 0.000 2.410 564 L HA 0.190 4.528 4.340 -0.003 0.000 0.273 564 L C 0.071 176.964 176.870 0.038 0.000 1.152 564 L CA -0.202 54.608 54.840 -0.049 0.000 0.855 564 L CB 0.116 42.076 42.059 -0.165 0.000 1.129 564 L HN 0.311 nan 8.230 nan 0.000 0.463 565 N N 4.920 123.665 118.700 0.074 0.000 2.399 565 N HA 0.111 4.850 4.740 -0.003 0.000 0.259 565 N C 0.111 175.677 175.510 0.093 0.000 1.160 565 N CA 0.215 53.309 53.050 0.073 0.000 0.946 565 N CB 0.322 38.841 38.487 0.054 0.000 1.156 565 N HN 0.714 nan 8.380 nan 0.000 0.489 566 L N 1.985 123.257 121.223 0.082 0.000 2.693 566 L HA 0.233 4.571 4.340 -0.003 0.000 0.235 566 L C 0.982 177.876 176.870 0.039 0.000 1.127 566 L CA -0.225 54.664 54.840 0.082 0.000 0.914 566 L CB -0.051 42.063 42.059 0.092 0.000 1.193 566 L HN 0.413 nan 8.230 nan 0.000 0.502 567 K N 1.423 121.844 120.400 0.034 0.000 2.453 567 K HA 0.144 4.462 4.320 -0.003 0.000 0.280 567 K C 1.098 177.698 176.600 0.001 0.000 1.045 567 K CA 1.089 57.389 56.287 0.021 0.000 1.059 567 K CB 0.208 32.724 32.500 0.028 0.000 0.901 567 K HN 0.273 nan 8.250 nan 0.000 0.475 568 G N 3.212 112.009 108.800 -0.006 0.000 2.194 568 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.236 568 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.236 568 G C -0.006 174.867 174.900 -0.046 0.000 0.987 568 G CA -0.121 44.965 45.100 -0.024 0.000 0.635 568 G HN 0.508 nan 8.290 nan 0.000 0.520 569 L N 0.911 122.106 121.223 -0.047 0.000 2.399 569 L HA 0.670 5.009 4.340 -0.003 0.000 0.265 569 L C 1.620 178.468 176.870 -0.037 0.000 1.089 569 L CA -0.444 54.349 54.840 -0.079 0.000 0.802 569 L CB 1.003 42.997 42.059 -0.110 0.000 1.180 569 L HN 0.211 nan 8.230 nan 0.000 0.454 570 G N -1.135 107.639 108.800 -0.044 0.000 2.611 570 G HA2 0.042 4.000 3.960 -0.003 0.000 0.273 570 G HA3 0.042 4.000 3.960 -0.003 0.000 0.273 570 G C -0.595 174.333 174.900 0.047 0.000 1.305 570 G CA -0.287 44.817 45.100 0.008 0.000 1.010 570 G HN 0.710 nan 8.290 nan 0.000 0.509 571 H N -0.474 118.596 119.070 0.001 0.000 2.964 571 H HA 0.223 4.777 4.556 -0.003 0.000 0.328 571 H C -0.056 175.297 175.328 0.041 0.000 1.030 571 H CA -0.173 55.889 56.048 0.023 0.000 1.445 571 H CB 0.214 29.990 29.762 0.023 0.000 1.449 571 H HN 0.034 nan 8.280 nan 0.000 0.581 572 I N 5.106 125.368 120.570 -0.514 0.000 2.378 572 I HA 0.053 4.222 4.170 -0.003 0.000 0.291 572 I C 0.397 176.201 176.117 -0.523 0.000 0.992 572 I CA -0.776 60.330 61.300 -0.324 0.000 1.154 572 I CB 1.048 39.058 38.000 0.017 0.000 1.315 572 I HN 0.701 nan 8.210 nan 0.000 0.448 573 N N 7.012 125.544 118.700 -0.279 0.000 2.744 573 N HA 0.042 4.780 4.740 -0.003 0.000 0.290 573 N C 1.036 176.564 175.510 0.030 0.000 1.206 573 N CA -0.027 52.974 53.050 -0.081 0.000 1.119 573 N CB 0.433 38.938 38.487 0.031 0.000 1.449 573 N HN 0.415 nan 8.380 nan 0.000 0.514 574 M N 1.225 120.856 119.600 0.052 0.000 2.159 574 M HA -0.187 4.291 4.480 -0.003 0.000 0.263 574 M C 1.869 178.286 176.300 0.195 0.000 1.063 574 M CA 1.138 56.540 55.300 0.171 0.000 1.110 574 M CB -0.550 32.117 32.600 0.112 0.000 1.374 574 M HN 0.578 nan 8.290 nan 0.000 0.411 575 M N -0.257 119.413 119.600 0.116 0.000 2.086 575 M HA -0.239 4.239 4.480 -0.003 0.000 0.261 575 M C 2.049 178.405 176.300 0.093 0.000 1.067 575 M CA 1.807 57.167 55.300 0.101 0.000 1.116 575 M CB -0.216 32.429 32.600 0.076 0.000 1.348 575 M HN 0.242 nan 8.290 nan 0.000 0.407 576 E N -0.049 120.192 120.200 0.069 0.000 2.072 576 E HA -0.212 4.137 4.350 -0.003 0.000 0.190 576 E C 1.932 178.533 176.600 0.002 0.000 0.982 576 E CA 1.008 57.428 56.400 0.034 0.000 0.803 576 E CB -0.119 29.597 29.700 0.027 0.000 0.755 576 E HN 0.381 nan 8.360 nan 0.000 0.453 577 L N -0.019 121.205 121.223 0.002 0.000 2.043 577 L HA -0.173 4.165 4.340 -0.003 0.000 0.212 577 L C 1.446 178.116 176.870 -0.332 0.000 1.075 577 L CA 1.800 56.552 54.840 -0.146 0.000 0.752 577 L CB -0.342 41.643 42.059 -0.123 0.000 0.891 577 L HN 0.099 nan 8.230 nan 0.000 0.432 578 F N -1.024 118.895 119.950 -0.052 0.000 2.653 578 F HA 0.253 4.778 4.527 -0.003 0.000 0.304 578 F C 1.305 177.079 175.800 -0.043 0.000 1.092 578 F CA -0.090 57.871 58.000 -0.063 0.000 1.279 578 F CB -0.265 38.679 39.000 -0.092 0.000 1.044 578 F HN 0.027 nan 8.300 nan 0.000 0.564 579 S N 1.026 116.775 115.700 0.082 0.000 2.549 579 S HA 0.460 4.928 4.470 -0.003 0.000 0.279 579 S C -0.408 174.224 174.600 0.054 0.000 1.321 579 S CA -0.329 57.907 58.200 0.060 0.000 1.054 579 S CB 0.789 64.015 63.200 0.043 0.000 0.899 579 S HN 0.210 nan 8.310 nan 0.000 0.497 580 I N 2.824 123.428 120.570 0.056 0.000 2.420 580 I HA 0.256 4.425 4.170 -0.003 0.000 0.282 580 I C 0.139 176.343 176.117 0.144 0.000 1.019 580 I CA -0.309 61.038 61.300 0.079 0.000 1.130 580 I CB 1.768 39.691 38.000 -0.129 0.000 1.262 580 I HN 0.798 nan 8.210 nan 0.000 0.454 581 S N 5.946 121.819 115.700 0.289 0.000 2.499 581 S HA 0.260 4.728 4.470 -0.003 0.000 0.279 581 S C 1.087 175.884 174.600 0.329 0.000 1.219 581 S CA -0.536 57.813 58.200 0.247 0.000 1.062 581 S CB 1.425 64.746 63.200 0.201 0.000 0.978 581 S HN 0.742 nan 8.310 nan 0.000 0.489 582 K N 3.062 123.581 120.400 0.198 0.000 2.032 582 K HA -0.201 4.117 4.320 -0.003 0.000 0.209 582 K C 1.902 178.611 176.600 0.182 0.000 1.048 582 K CA 1.996 58.389 56.287 0.176 0.000 0.927 582 K CB -0.337 32.222 32.500 0.098 0.000 0.712 582 K HN 0.905 nan 8.250 nan 0.000 0.441 583 E N -0.183 120.105 120.200 0.147 0.000 2.049 583 E HA -0.253 4.095 4.350 -0.003 0.000 0.198 583 E C 1.912 178.570 176.600 0.096 0.000 1.007 583 E CA 1.629 58.091 56.400 0.104 0.000 0.809 583 E CB -0.342 29.411 29.700 0.088 0.000 0.749 583 E HN 0.379 nan 8.360 nan 0.000 0.450 584 F N -0.439 119.515 119.950 0.007 0.000 2.095 584 F HA -0.174 4.351 4.527 -0.003 0.000 0.298 584 F C 1.617 177.286 175.800 -0.219 0.000 1.104 584 F CA 1.897 59.819 58.000 -0.130 0.000 1.232 584 F CB -0.294 38.594 39.000 -0.185 0.000 0.987 584 F HN 0.132 nan 8.300 nan 0.000 0.475 585 W N 0.567 121.953 121.300 0.144 0.000 2.518 585 W HA -0.057 4.601 4.660 -0.003 0.000 0.273 585 W C 2.266 178.771 176.519 -0.024 0.000 1.247 585 W CA 0.742 58.128 57.345 0.068 0.000 1.288 585 W CB -0.472 29.054 29.460 0.110 0.000 1.107 585 W HN -0.076 nan 8.180 nan 0.000 0.586 586 D N 0.549 121.033 120.400 0.141 0.000 2.106 586 D HA -0.192 4.446 4.640 -0.003 0.000 0.191 586 D C 1.812 178.093 176.300 -0.033 0.000 0.997 586 D CA 1.623 55.656 54.000 0.055 0.000 0.834 586 D CB -0.270 40.551 40.800 0.035 0.000 0.956 586 D HN 0.169 nan 8.370 nan 0.000 0.448 587 K N 0.240 120.554 120.400 -0.142 0.000 2.057 587 K HA -0.157 4.162 4.320 -0.003 0.000 0.207 587 K C 2.064 178.491 176.600 -0.288 0.000 1.049 587 K CA 0.904 57.055 56.287 -0.227 0.000 0.931 587 K CB -0.035 32.267 32.500 -0.330 0.000 0.714 587 K HN -0.014 nan 8.250 nan 0.000 0.440 588 E N 1.074 121.007 120.200 -0.445 0.000 2.038 588 E HA -0.169 4.179 4.350 -0.003 0.000 0.195 588 E C 1.847 178.388 176.600 -0.098 0.000 1.000 588 E CA 1.065 57.205 56.400 -0.434 0.000 0.803 588 E CB -0.350 28.904 29.700 -0.743 0.000 0.750 588 E HN 0.051 nan 8.360 nan 0.000 0.448 589 V N 0.600 120.547 119.914 0.055 0.000 2.515 589 V HA -0.199 3.919 4.120 -0.003 0.000 0.250 589 V C 2.237 178.392 176.094 0.103 0.000 1.058 589 V CA 2.400 64.796 62.300 0.161 0.000 1.064 589 V CB -0.335 31.613 31.823 0.208 0.000 0.675 589 V HN 0.418 nan 8.190 nan 0.000 0.461 590 E N -0.570 119.653 120.200 0.039 0.000 2.077 590 E HA -0.285 4.064 4.350 -0.003 0.000 0.193 590 E C 2.049 178.671 176.600 0.037 0.000 0.989 590 E CA 1.600 58.016 56.400 0.027 0.000 0.800 590 E CB -0.313 29.383 29.700 -0.006 0.000 0.746 590 E HN 0.765 nan 8.360 nan 0.000 0.452 591 D N 0.315 120.722 120.400 0.012 0.000 2.117 591 D HA -0.158 4.480 4.640 -0.003 0.000 0.197 591 D C 2.153 178.544 176.300 0.152 0.000 0.987 591 D CA 1.087 55.119 54.000 0.054 0.000 0.829 591 D CB -0.047 40.747 40.800 -0.010 0.000 0.961 591 D HN 0.274 nan 8.370 nan 0.000 0.460 592 I N 0.988 121.656 120.570 0.164 0.000 2.179 592 I HA -0.221 3.947 4.170 -0.003 0.000 0.242 592 I C 2.671 178.930 176.117 0.236 0.000 1.088 592 I CA 1.073 62.524 61.300 0.251 0.000 1.357 592 I CB -0.382 37.772 38.000 0.257 0.000 1.051 592 I HN 0.088 nan 8.210 nan 0.000 0.409 593 E N 1.605 121.920 120.200 0.192 0.000 2.049 593 E HA -0.356 3.992 4.350 -0.003 0.000 0.198 593 E C 2.168 178.828 176.600 0.099 0.000 1.007 593 E CA 2.105 58.590 56.400 0.141 0.000 0.809 593 E CB -0.057 29.701 29.700 0.097 0.000 0.749 593 E HN 0.337 nan 8.360 nan 0.000 0.450 594 K N -0.368 120.083 120.400 0.085 0.000 2.032 594 K HA -0.260 4.059 4.320 -0.003 0.000 0.209 594 K C 2.186 178.812 176.600 0.042 0.000 1.048 594 K CA 1.783 58.102 56.287 0.053 0.000 0.927 594 K CB -0.657 31.874 32.500 0.051 0.000 0.712 594 K HN 0.275 nan 8.250 nan 0.000 0.441 595 Y N 0.977 121.222 120.300 -0.092 0.000 2.145 595 Y HA -0.139 4.409 4.550 -0.003 0.000 0.286 595 Y C 1.679 177.505 175.900 -0.123 0.000 1.145 595 Y CA 1.877 59.846 58.100 -0.218 0.000 1.148 595 Y CB -0.101 37.976 38.460 -0.638 0.000 0.981 595 Y HN 0.037 nan 8.280 nan 0.000 0.507 596 L N -1.379 119.859 121.223 0.024 0.000 2.072 596 L HA -0.179 4.159 4.340 -0.003 0.000 0.205 596 L C 2.324 179.164 176.870 -0.049 0.000 1.079 596 L CA 0.974 55.820 54.840 0.009 0.000 0.752 596 L CB -0.717 41.441 42.059 0.165 0.000 0.906 596 L HN 0.097 nan 8.230 nan 0.000 0.436 597 V N 0.024 119.926 119.914 -0.020 0.000 2.358 597 V HA -0.310 3.809 4.120 -0.003 0.000 0.246 597 V C 2.137 178.188 176.094 -0.071 0.000 1.047 597 V CA 2.153 64.433 62.300 -0.032 0.000 1.035 597 V CB -0.455 31.363 31.823 -0.008 0.000 0.658 597 V HN 0.475 nan 8.190 nan 0.000 0.452 598 D N -0.747 119.595 120.400 -0.096 0.000 2.084 598 D HA -0.191 4.447 4.640 -0.003 0.000 0.194 598 D C 2.281 178.480 176.300 -0.168 0.000 0.990 598 D CA 1.363 55.292 54.000 -0.119 0.000 0.826 598 D CB -0.012 40.717 40.800 -0.117 0.000 0.971 598 D HN 0.276 nan 8.370 nan 0.000 0.453 599 Q N -0.476 119.153 119.800 -0.285 0.000 2.212 599 Q HA 0.013 4.352 4.340 -0.003 0.000 0.199 599 Q C 2.294 178.183 176.000 -0.185 0.000 0.950 599 Q CA 0.647 56.262 55.803 -0.314 0.000 0.863 599 Q CB 0.376 28.730 28.738 -0.641 0.000 0.944 599 Q HN 0.326 nan 8.270 nan 0.000 0.465 600 V N 0.577 120.405 119.914 -0.144 0.000 2.949 600 V HA -0.029 4.089 4.120 -0.003 0.000 0.245 600 V C 1.240 177.279 176.094 -0.093 0.000 1.086 600 V CA 0.654 62.896 62.300 -0.096 0.000 1.097 600 V CB -0.454 31.312 31.823 -0.096 0.000 0.762 600 V HN 0.312 nan 8.190 nan 0.000 0.470 601 N N 1.118 119.767 118.700 -0.084 0.000 1.241 601 N HA -0.387 4.352 4.740 -0.003 0.000 0.135 601 N C 1.214 176.689 175.510 -0.059 0.000 0.723 601 N CA 2.576 55.585 53.050 -0.068 0.000 0.950 601 N CB -1.496 36.948 38.487 -0.071 0.000 1.215 601 N HN 0.411 nan 8.380 nan 0.000 0.520 602 A N -0.384 122.401 122.820 -0.058 0.000 2.172 602 A HA -0.037 4.281 4.320 -0.003 0.000 0.216 602 A C 1.147 178.699 177.584 -0.054 0.000 1.154 602 A CA 1.909 53.916 52.037 -0.050 0.000 0.701 602 A CB -0.289 18.682 19.000 -0.049 0.000 0.789 602 A HN 0.576 nan 8.150 nan 0.000 0.465 603 D N -0.991 119.368 120.400 -0.068 0.000 2.369 603 D HA 0.127 4.765 4.640 -0.003 0.000 0.211 603 D C -0.099 176.144 176.300 -0.094 0.000 1.077 603 D CA -0.135 53.819 54.000 -0.076 0.000 0.842 603 D CB 0.181 40.928 40.800 -0.087 0.000 0.947 603 D HN 0.315 nan 8.370 nan 0.000 0.509 604 L N 2.729 123.901 121.223 -0.084 0.000 2.433 604 L HA 0.224 4.563 4.340 -0.003 0.000 0.275 604 L C -2.302 174.538 176.870 -0.051 0.000 1.128 604 L CA -1.241 53.549 54.840 -0.083 0.000 0.875 604 L CB 0.366 42.393 42.059 -0.054 0.000 1.171 604 L HN -0.278 nan 8.230 nan 0.000 0.463 605 P HA 0.012 nan 4.420 nan 0.000 0.266 605 P C 0.764 178.067 177.300 0.004 0.000 1.195 605 P CA -0.221 62.872 63.100 -0.012 0.000 0.768 605 P CB 0.378 32.080 31.700 0.003 0.000 0.838 606 C N 1.371 120.677 119.300 0.010 0.000 2.419 606 C HA -0.102 4.356 4.460 -0.003 0.000 0.281 606 C C 1.924 176.925 174.990 0.019 0.000 1.336 606 C CA 0.545 59.569 59.018 0.010 0.000 1.770 606 C CB -1.614 26.131 27.740 0.009 0.000 1.929 606 C HN 0.585 nan 8.230 nan 0.000 0.509 607 E N 1.082 121.304 120.200 0.037 0.000 2.153 607 E HA -0.111 4.237 4.350 -0.003 0.000 0.194 607 E C 2.149 178.778 176.600 0.048 0.000 0.988 607 E CA 1.195 57.626 56.400 0.052 0.000 0.811 607 E CB -0.043 29.710 29.700 0.089 0.000 0.746 607 E HN 0.652 nan 8.360 nan 0.000 0.466 608 I N 1.179 121.782 120.570 0.055 0.000 2.333 608 I HA -0.164 4.004 4.170 -0.003 0.000 0.246 608 I C 2.022 178.155 176.117 0.027 0.000 1.106 608 I CA 1.190 62.539 61.300 0.081 0.000 1.411 608 I CB -1.089 36.979 38.000 0.113 0.000 1.082 608 I HN 0.128 nan 8.210 nan 0.000 0.420 609 E N 0.889 121.097 120.200 0.013 0.000 2.097 609 E HA -0.227 4.122 4.350 -0.003 0.000 0.196 609 E C 2.339 178.914 176.600 -0.042 0.000 1.000 609 E CA 1.176 57.572 56.400 -0.007 0.000 0.804 609 E CB -0.155 29.542 29.700 -0.005 0.000 0.740 609 E HN 0.448 nan 8.360 nan 0.000 0.454 610 R N 0.537 121.014 120.500 -0.039 0.000 2.092 610 R HA -0.104 4.234 4.340 -0.003 0.000 0.231 610 R C 2.190 178.419 176.300 -0.117 0.000 1.119 610 R CA 0.894 56.961 56.100 -0.056 0.000 0.970 610 R CB -0.047 30.238 30.300 -0.025 0.000 0.864 610 R HN 0.161 nan 8.270 nan 0.000 0.440 611 E N 0.794 120.895 120.200 -0.165 0.000 2.106 611 E HA -0.133 4.215 4.350 -0.003 0.000 0.192 611 E C 2.092 178.316 176.600 -0.627 0.000 0.984 611 E CA 0.872 57.057 56.400 -0.358 0.000 0.806 611 E CB -0.165 29.323 29.700 -0.353 0.000 0.750 611 E HN 0.362 nan 8.360 nan 0.000 0.458 612 I N 0.787 121.052 120.570 -0.509 0.000 2.163 612 I HA -0.295 3.873 4.170 -0.003 0.000 0.243 612 I C 2.512 178.522 176.117 -0.179 0.000 1.085 612 I CA 0.870 61.979 61.300 -0.318 0.000 1.347 612 I CB -0.259 37.715 38.000 -0.043 0.000 1.044 612 I HN 0.086 nan 8.210 nan 0.000 0.408 613 L N 0.955 122.099 121.223 -0.131 0.000 2.056 613 L HA -0.093 4.245 4.340 -0.003 0.000 0.207 613 L C 2.572 179.385 176.870 -0.096 0.000 1.078 613 L CA 2.016 56.806 54.840 -0.083 0.000 0.749 613 L CB -0.770 41.255 42.059 -0.058 0.000 0.901 613 L HN 0.187 nan 8.230 nan 0.000 0.433 614 A N -0.555 122.186 122.820 -0.131 0.000 1.917 614 A HA -0.242 4.076 4.320 -0.003 0.000 0.219 614 A C 2.243 179.740 177.584 -0.144 0.000 1.182 614 A CA 2.113 54.070 52.037 -0.134 0.000 0.633 614 A CB -1.066 17.842 19.000 -0.152 0.000 0.819 614 A HN 0.483 nan 8.150 nan 0.000 0.448 615 L N -0.447 120.671 121.223 -0.176 0.000 2.017 615 L HA -0.094 4.244 4.340 -0.003 0.000 0.208 615 L C 2.192 179.033 176.870 -0.048 0.000 1.073 615 L CA 2.430 57.199 54.840 -0.117 0.000 0.745 615 L CB -0.696 41.322 42.059 -0.068 0.000 0.894 615 L HN 0.363 nan 8.230 nan 0.000 0.432 616 K N -0.944 119.437 120.400 -0.032 0.000 2.063 616 K HA -0.221 4.097 4.320 -0.003 0.000 0.208 616 K C 2.140 178.730 176.600 -0.016 0.000 1.048 616 K CA 2.057 58.343 56.287 -0.001 0.000 0.928 616 K CB -0.112 32.387 32.500 -0.002 0.000 0.713 616 K HN 0.508 nan 8.250 nan 0.000 0.442 617 Q N -0.289 119.489 119.800 -0.038 0.000 2.046 617 Q HA -0.119 4.219 4.340 -0.003 0.000 0.200 617 Q C 2.150 178.124 176.000 -0.044 0.000 0.975 617 Q CA 1.285 57.065 55.803 -0.038 0.000 0.836 617 Q CB -0.046 28.665 28.738 -0.046 0.000 0.896 617 Q HN 0.221 nan 8.270 nan 0.000 0.428 618 R N 0.328 120.788 120.500 -0.067 0.000 2.091 618 R HA -0.131 4.208 4.340 -0.003 0.000 0.238 618 R C 2.245 178.508 176.300 -0.062 0.000 1.136 618 R CA 1.305 57.356 56.100 -0.081 0.000 0.959 618 R CB -0.354 29.869 30.300 -0.128 0.000 0.856 618 R HN 0.300 nan 8.270 nan 0.000 0.437 619 I N 0.697 121.242 120.570 -0.041 0.000 2.252 619 I HA -0.255 3.914 4.170 -0.003 0.000 0.245 619 I C 2.525 178.646 176.117 0.007 0.000 1.102 619 I CA 1.412 62.708 61.300 -0.005 0.000 1.385 619 I CB -0.359 37.673 38.000 0.053 0.000 1.064 619 I HN 0.219 nan 8.210 nan 0.000 0.414 620 S N 0.070 115.772 115.700 0.003 0.000 2.442 620 S HA -0.257 4.212 4.470 -0.003 0.000 0.236 620 S C 1.894 176.493 174.600 -0.001 0.000 1.007 620 S CA 1.099 59.302 58.200 0.005 0.000 0.965 620 S CB -0.317 62.883 63.200 0.000 0.000 0.773 620 S HN 0.405 nan 8.310 nan 0.000 0.504 621 Q N 0.927 120.720 119.800 -0.011 0.000 2.425 621 Q HA 0.336 4.674 4.340 -0.003 0.000 0.204 621 Q C 0.830 176.824 176.000 -0.010 0.000 0.933 621 Q CA 0.019 55.814 55.803 -0.012 0.000 0.939 621 Q CB -0.028 28.697 28.738 -0.021 0.000 1.044 621 Q HN 0.910 nan 8.270 nan 0.000 0.513 622 M N 0.000 119.596 119.600 -0.007 0.000 2.572 622 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 622 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 622 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 622 M HN 0.000 nan 8.290 nan 0.000 0.411