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 2q29_1_B DATA FIRST_RESID 5 DATA SEQUENCE LQMTDGMHII VEALKQNNID TIYGVVGIPV TDMARHAQAE GIRYIGFRHE DATA SEQUENCE QSAGYAAAAS GFLTQKPGIC LTVSAPGFLN GLTALANATV NGFPMIMISG DATA SEQUENCE SSDRAIVDLQ QGDYEELDQM NAAKPYAKAA FRVNQPQDLG IALARAIRVS DATA SEQUENCE VSGRPGGVYL DLPANVLAAT MEKDEALTTI VKVENPSPAL LPCPKSVTSA DATA SEQUENCE ISLLAKAERP LIILGKGAAY SQADEQLREF IESAQIPFLP MSMAKGILED DATA SEQUENCE THPLSAAAAR SFALANADVV MLVGARLNWL LAHGKKGWAA DTQFIQLDIE DATA SEQUENCE PQEIDSNRPI AVPVVGDIAS SMQGMLAELK QNTFTTPLVW RDILNIHKQQ DATA SEQUENCE NAQKMHEKLS TDTQPLNYFN ALSAVRDVLR ENQDIYLVNE GANTLDNARN DATA SEQUENCE IIDMYKPRRR LDCGTWGVMG IGMGYAIGAS VTSGSPVVAI EGDSAFGFSG DATA SEQUENCE MEIETICRYN LPVTIVIFNN GGIYRGDGVD LSGAGAPSPT DLLHHARYDK DATA SEQUENCE LMDAFRGVGY NVTTTDELRH ALTTGIQSRK PTIINVVIDP AAGTES 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.856 176.870 -0.023 0.000 1.165 5 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 5 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 6 Q N 3.532 123.317 119.800 -0.025 0.000 2.304 6 Q HA 0.504 4.844 4.340 0.000 0.000 0.260 6 Q C -0.889 175.086 176.000 -0.043 0.000 0.965 6 Q CA -0.506 55.277 55.803 -0.034 0.000 0.898 6 Q CB 1.049 29.768 28.738 -0.032 0.000 1.196 6 Q HN 0.623 nan 8.270 nan 0.000 0.402 7 M N 1.645 121.210 119.600 -0.058 0.000 2.654 7 M HA 0.468 4.948 4.480 0.000 0.000 0.310 7 M C 0.015 176.252 176.300 -0.106 0.000 1.211 7 M CA -0.385 54.875 55.300 -0.067 0.000 0.947 7 M CB 1.467 34.029 32.600 -0.062 0.000 1.647 7 M HN 0.685 nan 8.290 nan 0.000 0.481 8 T N -0.233 114.261 114.554 -0.101 0.000 2.716 8 T HA 0.678 5.028 4.350 0.000 0.000 0.286 8 T C -1.906 172.736 174.700 -0.095 0.000 1.052 8 T CA -0.451 61.559 62.100 -0.151 0.000 1.024 8 T CB 1.776 70.585 68.868 -0.097 0.000 1.349 8 T HN 0.797 nan 8.240 nan 0.000 0.525 9 D N -1.311 119.054 120.400 -0.058 0.000 2.592 9 D HA 0.486 5.126 4.640 0.000 0.000 0.263 9 D C 1.310 177.644 176.300 0.057 0.000 1.132 9 D CA -0.135 53.870 54.000 0.008 0.000 0.996 9 D CB 0.354 41.164 40.800 0.016 0.000 1.442 9 D HN 0.672 nan 8.370 nan 0.000 0.486 10 G N -0.175 108.649 108.800 0.040 0.000 2.469 10 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 10 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 10 G C 1.223 176.153 174.900 0.050 0.000 1.150 10 G CA 1.234 46.356 45.100 0.037 0.000 0.763 10 G HN 0.454 nan 8.290 nan 0.000 0.561 11 M N 0.163 119.794 119.600 0.052 0.000 2.108 11 M HA -0.108 4.372 4.480 0.000 0.000 0.261 11 M C 2.303 178.601 176.300 -0.004 0.000 1.066 11 M CA 1.838 57.145 55.300 0.012 0.000 1.107 11 M CB -0.737 31.846 32.600 -0.029 0.000 1.356 11 M HN 0.379 nan 8.290 nan 0.000 0.406 12 H N -0.154 118.888 119.070 -0.047 0.000 2.395 12 H HA 0.049 4.605 4.556 0.000 0.000 0.299 12 H C 2.024 177.386 175.328 0.057 0.000 1.070 12 H CA 2.003 58.041 56.048 -0.017 0.000 1.356 12 H CB -0.229 29.476 29.762 -0.095 0.000 1.401 12 H HN 0.380 nan 8.280 nan 0.000 0.524 13 I N -0.390 120.265 120.570 0.141 0.000 2.163 13 I HA -0.243 3.927 4.170 0.000 0.000 0.243 13 I C 2.184 178.340 176.117 0.065 0.000 1.085 13 I CA 1.157 62.508 61.300 0.085 0.000 1.347 13 I CB -0.155 37.876 38.000 0.051 0.000 1.044 13 I HN 0.207 nan 8.210 nan 0.000 0.408 14 I N 0.161 120.764 120.570 0.054 0.000 2.315 14 I HA -0.204 3.967 4.170 0.000 0.000 0.248 14 I C 2.306 178.450 176.117 0.045 0.000 1.117 14 I CA 1.440 62.764 61.300 0.040 0.000 1.404 14 I CB -0.115 37.903 38.000 0.030 0.000 1.071 14 I HN -0.077 nan 8.210 nan 0.000 0.419 15 V N 0.564 120.515 119.914 0.063 0.000 2.295 15 V HA -0.291 3.829 4.120 0.000 0.000 0.246 15 V C 2.530 178.648 176.094 0.039 0.000 1.049 15 V CA 2.138 64.469 62.300 0.052 0.000 1.024 15 V CB -0.831 31.048 31.823 0.092 0.000 0.648 15 V HN 0.495 nan 8.190 nan 0.000 0.447 16 E N 0.803 121.045 120.200 0.070 0.000 2.110 16 E HA -0.186 4.164 4.350 0.000 0.000 0.193 16 E C 2.089 178.708 176.600 0.032 0.000 0.988 16 E CA 1.693 58.126 56.400 0.055 0.000 0.804 16 E CB -0.488 29.259 29.700 0.078 0.000 0.745 16 E HN 0.515 nan 8.360 nan 0.000 0.458 17 A N 0.444 123.283 122.820 0.031 0.000 1.902 17 A HA -0.131 4.189 4.320 0.000 0.000 0.217 17 A C 2.317 179.911 177.584 0.017 0.000 1.181 17 A CA 1.475 53.523 52.037 0.020 0.000 0.623 17 A CB -0.756 18.253 19.000 0.016 0.000 0.818 17 A HN 0.348 nan 8.150 nan 0.000 0.443 18 L N -0.714 120.520 121.223 0.019 0.000 2.017 18 L HA -0.222 4.118 4.340 0.000 0.000 0.208 18 L C 2.646 179.521 176.870 0.008 0.000 1.073 18 L CA 1.801 56.651 54.840 0.017 0.000 0.745 18 L CB -0.457 41.614 42.059 0.019 0.000 0.894 18 L HN 0.352 nan 8.230 nan 0.000 0.432 19 K N -0.259 120.143 120.400 0.002 0.000 2.009 19 K HA -0.232 4.088 4.320 0.000 0.000 0.210 19 K C 2.149 178.750 176.600 0.001 0.000 1.049 19 K CA 1.586 57.870 56.287 -0.005 0.000 0.929 19 K CB -0.193 32.301 32.500 -0.010 0.000 0.714 19 K HN 0.396 nan 8.250 nan 0.000 0.440 20 Q N 0.315 120.119 119.800 0.006 0.000 2.226 20 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 20 Q C 0.784 176.787 176.000 0.006 0.000 0.975 20 Q CA 1.178 56.984 55.803 0.006 0.000 0.866 20 Q CB -0.140 28.603 28.738 0.008 0.000 0.915 20 Q HN 0.333 nan 8.270 nan 0.000 0.440 21 N N 0.589 119.294 118.700 0.008 0.000 2.322 21 N HA 0.053 4.793 4.740 0.000 0.000 0.216 21 N C -0.918 174.598 175.510 0.011 0.000 1.144 21 N CA -0.090 52.967 53.050 0.011 0.000 0.830 21 N CB 0.190 38.686 38.487 0.015 0.000 1.034 21 N HN 0.212 nan 8.380 nan 0.000 0.484 22 N N -0.089 118.614 118.700 0.005 0.000 2.725 22 N HA -0.157 4.583 4.740 0.000 0.000 0.249 22 N C -1.108 174.405 175.510 0.004 0.000 1.103 22 N CA 0.156 53.207 53.050 0.002 0.000 0.707 22 N CB -0.612 37.877 38.487 0.002 0.000 1.043 22 N HN 0.200 nan 8.380 nan 0.000 0.553 23 I N 1.577 122.150 120.570 0.005 0.000 2.436 23 I HA 0.040 4.210 4.170 0.000 0.000 0.289 23 I C 1.150 177.258 176.117 -0.014 0.000 1.083 23 I CA 0.161 61.463 61.300 0.004 0.000 1.372 23 I CB 0.677 38.686 38.000 0.014 0.000 1.408 23 I HN 0.218 nan 8.210 nan 0.000 0.516 24 D N 2.213 122.598 120.400 -0.026 0.000 2.469 24 D HA 0.075 4.715 4.640 0.000 0.000 0.213 24 D C 0.026 176.277 176.300 -0.082 0.000 1.135 24 D CA -0.017 53.957 54.000 -0.044 0.000 0.834 24 D CB 0.525 41.303 40.800 -0.036 0.000 1.009 24 D HN 0.327 nan 8.370 nan 0.000 0.507 25 T N 0.388 114.873 114.554 -0.115 0.000 2.952 25 T HA 0.539 4.889 4.350 0.000 0.000 0.305 25 T C -0.740 173.791 174.700 -0.283 0.000 1.064 25 T CA -0.531 61.416 62.100 -0.255 0.000 1.008 25 T CB 1.868 70.515 68.868 -0.369 0.000 1.078 25 T HN 0.004 nan 8.240 nan 0.000 0.459 26 I N 2.721 123.106 120.570 -0.310 0.000 2.465 26 I HA 0.442 4.612 4.170 0.000 0.000 0.291 26 I C -1.234 174.634 176.117 -0.414 0.000 1.014 26 I CA -1.028 60.153 61.300 -0.200 0.000 1.093 26 I CB 1.686 39.739 38.000 0.088 0.000 1.267 26 I HN 0.601 nan 8.210 nan 0.000 0.431 27 Y N 4.036 124.326 120.300 -0.016 0.000 2.331 27 Y HA 0.750 5.300 4.550 0.000 0.000 0.338 27 Y C 0.677 176.574 175.900 -0.005 0.000 0.976 27 Y CA -0.500 57.603 58.100 0.004 0.000 1.137 27 Y CB 1.817 40.277 38.460 -0.000 0.000 1.172 27 Y HN 0.631 nan 8.280 nan 0.000 0.478 28 G N 0.791 109.693 108.800 0.170 0.000 2.606 28 G HA2 0.632 4.592 3.960 0.000 0.000 0.300 28 G HA3 0.632 4.592 3.960 0.000 0.000 0.300 28 G C -2.188 172.937 174.900 0.375 0.000 1.360 28 G CA -0.824 44.441 45.100 0.275 0.000 0.783 28 G HN 0.363 nan 8.290 nan 0.000 0.484 29 V N 0.650 120.754 119.914 0.316 0.000 2.623 29 V HA 0.600 4.720 4.120 0.000 0.000 0.304 29 V C 0.584 176.813 176.094 0.226 0.000 1.054 29 V CA -0.566 61.902 62.300 0.280 0.000 0.882 29 V CB 1.117 33.041 31.823 0.167 0.000 1.002 29 V HN 1.142 nan 8.190 nan 0.000 0.424 30 V N 2.212 122.247 119.914 0.202 0.000 3.561 30 V HA 1.132 5.252 4.120 0.000 0.000 0.290 30 V C 0.523 176.672 176.094 0.091 0.000 1.052 30 V CA 0.312 62.680 62.300 0.112 0.000 0.973 30 V CB 1.192 33.029 31.823 0.024 0.000 1.243 30 V HN 1.786 nan 8.190 nan 0.000 0.432 31 G N -0.908 107.934 108.800 0.070 0.000 2.361 31 G HA2 0.138 4.099 3.960 0.000 0.000 0.331 31 G HA3 0.138 4.099 3.960 0.000 0.000 0.331 31 G C -1.028 173.922 174.900 0.084 0.000 1.324 31 G CA -0.600 44.548 45.100 0.080 0.000 0.984 31 G HN 0.977 nan 8.290 nan 0.000 0.586 32 I N 1.910 122.544 120.570 0.106 0.000 2.710 32 I HA 0.219 4.389 4.170 0.000 0.000 0.286 32 I C -1.208 174.992 176.117 0.139 0.000 1.181 32 I CA -1.086 60.267 61.300 0.088 0.000 1.430 32 I CB 1.369 39.393 38.000 0.039 0.000 1.367 32 I HN 0.320 nan 8.210 nan 0.000 0.577 33 P HA 0.078 nan 4.420 nan 0.000 0.262 33 P C 0.504 177.826 177.300 0.036 0.000 1.651 33 P CA 0.123 63.249 63.100 0.043 0.000 1.119 33 P CB 0.147 31.870 31.700 0.037 0.000 1.552 34 V N -4.992 114.949 119.914 0.046 0.000 3.528 34 V HA 0.147 4.268 4.120 0.000 0.000 0.294 34 V C 1.631 177.725 176.094 -0.001 0.000 1.404 34 V CA 0.406 62.727 62.300 0.034 0.000 1.065 34 V CB -1.009 30.854 31.823 0.066 0.000 0.904 34 V HN -0.127 nan 8.190 nan 0.000 0.435 35 T N 1.127 115.677 114.554 -0.007 0.000 2.708 35 T HA -0.169 4.181 4.350 0.000 0.000 0.266 35 T C 1.505 176.168 174.700 -0.062 0.000 1.037 35 T CA 2.381 64.456 62.100 -0.042 0.000 1.146 35 T CB -0.376 68.479 68.868 -0.022 0.000 0.865 35 T HN 0.513 nan 8.240 nan 0.000 0.435 36 D N 0.657 121.034 120.400 -0.038 0.000 2.178 36 D HA -0.032 4.608 4.640 0.000 0.000 0.201 36 D C 1.931 178.207 176.300 -0.041 0.000 0.980 36 D CA 0.630 54.608 54.000 -0.038 0.000 0.842 36 D CB -0.379 40.402 40.800 -0.031 0.000 0.948 36 D HN 0.336 nan 8.370 nan 0.000 0.472 37 M N 0.331 119.909 119.600 -0.037 0.000 2.117 37 M HA -0.183 4.297 4.480 0.000 0.000 0.262 37 M C 1.967 178.245 176.300 -0.037 0.000 1.065 37 M CA 1.763 57.049 55.300 -0.022 0.000 1.114 37 M CB 0.098 32.696 32.600 -0.003 0.000 1.361 37 M HN 0.010 nan 8.290 nan 0.000 0.408 38 A N 0.626 123.382 122.820 -0.107 0.000 1.898 38 A HA -0.158 4.162 4.320 0.000 0.000 0.216 38 A C 2.084 179.536 177.584 -0.220 0.000 1.181 38 A CA 1.664 53.553 52.037 -0.246 0.000 0.620 38 A CB -0.655 18.011 19.000 -0.557 0.000 0.819 38 A HN 0.598 nan 8.150 nan 0.000 0.442 39 R N -1.677 118.731 120.500 -0.153 0.000 2.091 39 R HA -0.181 4.159 4.340 0.000 0.000 0.238 39 R C 2.277 178.560 176.300 -0.029 0.000 1.136 39 R CA 1.781 57.830 56.100 -0.085 0.000 0.959 39 R CB -0.489 29.783 30.300 -0.047 0.000 0.856 39 R HN 0.799 nan 8.270 nan 0.000 0.437 40 H N 0.434 119.432 119.070 -0.121 0.000 2.403 40 H HA 0.107 4.663 4.556 0.000 0.000 0.298 40 H C 1.845 177.113 175.328 -0.100 0.000 1.059 40 H CA 1.382 57.351 56.048 -0.131 0.000 1.363 40 H CB -0.076 29.540 29.762 -0.243 0.000 1.410 40 H HN 0.212 nan 8.280 nan 0.000 0.528 41 A N 0.529 123.256 122.820 -0.155 0.000 1.883 41 A HA -0.282 4.038 4.320 0.000 0.000 0.217 41 A C 2.359 179.859 177.584 -0.139 0.000 1.186 41 A CA 2.002 53.943 52.037 -0.159 0.000 0.624 41 A CB -0.883 18.089 19.000 -0.046 0.000 0.822 41 A HN 0.675 nan 8.150 nan 0.000 0.444 42 Q N -0.729 119.019 119.800 -0.086 0.000 2.124 42 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 42 Q C 2.188 178.147 176.000 -0.069 0.000 0.977 42 Q CA 1.499 57.277 55.803 -0.042 0.000 0.850 42 Q CB -0.355 28.381 28.738 -0.004 0.000 0.901 42 Q HN 0.621 nan 8.270 nan 0.000 0.429 43 A N 0.867 123.625 122.820 -0.103 0.000 1.940 43 A HA -0.173 4.147 4.320 0.000 0.000 0.219 43 A C 1.678 179.183 177.584 -0.132 0.000 1.176 43 A CA 1.521 53.502 52.037 -0.093 0.000 0.631 43 A CB -0.337 18.625 19.000 -0.062 0.000 0.814 43 A HN 0.370 nan 8.150 nan 0.000 0.446 44 E N -1.372 118.689 120.200 -0.232 0.000 2.476 44 E HA 0.205 4.556 4.350 0.000 0.000 0.191 44 E C 1.167 177.702 176.600 -0.108 0.000 1.064 44 E CA 0.660 56.941 56.400 -0.199 0.000 0.866 44 E CB -0.057 29.458 29.700 -0.309 0.000 0.952 44 E HN 0.805 nan 8.360 nan 0.000 0.492 45 G N 1.371 110.122 108.800 -0.082 0.000 2.176 45 G HA2 -0.259 3.701 3.960 0.000 0.000 0.232 45 G HA3 -0.259 3.701 3.960 0.000 0.000 0.232 45 G C 0.373 175.246 174.900 -0.045 0.000 0.986 45 G CA -0.098 44.972 45.100 -0.049 0.000 0.643 45 G HN 0.259 nan 8.290 nan 0.000 0.522 46 I N 1.289 121.828 120.570 -0.053 0.000 2.496 46 I HA 0.234 4.404 4.170 0.000 0.000 0.285 46 I C 1.215 177.315 176.117 -0.028 0.000 1.080 46 I CA -0.554 60.720 61.300 -0.043 0.000 1.404 46 I CB 0.884 38.861 38.000 -0.037 0.000 1.403 46 I HN 0.141 nan 8.210 nan 0.000 0.539 47 R N 6.044 126.509 120.500 -0.058 0.000 2.370 47 R HA 0.098 4.438 4.340 0.000 0.000 0.309 47 R C -1.251 174.995 176.300 -0.090 0.000 1.059 47 R CA -0.226 55.827 56.100 -0.077 0.000 0.981 47 R CB 0.359 30.577 30.300 -0.136 0.000 0.972 47 R HN 0.511 nan 8.270 nan 0.000 0.437 48 Y N 6.420 126.640 120.300 -0.133 0.000 2.328 48 Y HA 0.345 4.895 4.550 0.000 0.000 0.337 48 Y C -0.735 175.054 175.900 -0.185 0.000 1.008 48 Y CA -0.941 57.087 58.100 -0.121 0.000 1.129 48 Y CB 0.917 39.361 38.460 -0.026 0.000 1.185 48 Y HN 0.412 nan 8.280 nan 0.000 0.476 49 I N 6.517 126.496 120.570 -0.985 0.000 2.382 49 I HA 0.346 4.516 4.170 0.000 0.000 0.285 49 I C 0.415 176.082 176.117 -0.751 0.000 1.007 49 I CA -0.488 60.282 61.300 -0.884 0.000 1.142 49 I CB 0.921 38.536 38.000 -0.642 0.000 1.289 49 I HN 0.845 nan 8.210 nan 0.000 0.453 50 G N 5.730 114.362 108.800 -0.281 0.000 2.332 50 G HA2 0.603 4.563 3.960 0.000 0.000 0.310 50 G HA3 0.603 4.563 3.960 0.000 0.000 0.310 50 G C -0.948 173.986 174.900 0.058 0.000 1.123 50 G CA -0.135 45.022 45.100 0.096 0.000 0.873 50 G HN 0.262 nan 8.290 nan 0.000 0.460 51 F N 0.544 120.558 119.950 0.107 0.000 2.518 51 F HA 0.528 5.055 4.527 0.000 0.000 0.338 51 F C 1.564 177.416 175.800 0.087 0.000 1.065 51 F CA -1.168 56.890 58.000 0.097 0.000 1.012 51 F CB 1.570 40.618 39.000 0.080 0.000 1.297 51 F HN 0.208 nan 8.300 nan 0.000 0.489 52 R N -0.388 120.273 120.500 0.268 0.000 2.246 52 R HA 0.073 4.413 4.340 0.000 0.000 0.199 52 R C -0.187 176.244 176.300 0.218 0.000 0.984 52 R CA 0.589 56.794 56.100 0.176 0.000 1.015 52 R CB -0.553 29.808 30.300 0.102 0.000 0.930 52 R HN 0.490 nan 8.270 nan 0.000 0.475 53 H N -0.394 118.757 119.070 0.134 0.000 3.038 53 H HA 0.156 4.712 4.556 0.000 0.000 0.362 53 H C -0.185 175.142 175.328 -0.003 0.000 1.167 53 H CA -0.251 55.827 56.048 0.051 0.000 1.197 53 H CB 1.769 31.542 29.762 0.018 0.000 1.840 53 H HN -0.224 nan 8.280 nan 0.000 0.540 54 E N 2.129 122.323 120.200 -0.010 0.000 2.204 54 E HA -0.163 4.188 4.350 0.000 0.000 0.195 54 E C 1.849 178.375 176.600 -0.124 0.000 0.990 54 E CA 1.177 57.540 56.400 -0.062 0.000 0.821 54 E CB 0.232 29.864 29.700 -0.114 0.000 0.750 54 E HN 0.592 nan 8.360 nan 0.000 0.477 55 Q N 0.087 119.923 119.800 0.060 0.000 2.061 55 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 55 Q C 1.926 177.562 176.000 -0.606 0.000 0.984 55 Q CA 1.828 57.420 55.803 -0.351 0.000 0.846 55 Q CB -0.029 28.555 28.738 -0.258 0.000 0.902 55 Q HN 0.180 nan 8.270 nan 0.000 0.421 56 S N -0.040 115.506 115.700 -0.257 0.000 2.402 56 S HA -0.097 4.373 4.470 0.000 0.000 0.229 56 S C 1.871 176.059 174.600 -0.686 0.000 1.021 56 S CA 0.766 58.853 58.200 -0.188 0.000 0.974 56 S CB -0.240 63.031 63.200 0.118 0.000 0.800 56 S HN 0.558 nan 8.310 nan 0.000 0.484 57 A N 1.439 123.629 122.820 -1.052 0.000 1.933 57 A HA 0.043 4.363 4.320 0.000 0.000 0.218 57 A C 2.280 179.476 177.584 -0.646 0.000 1.175 57 A CA 1.739 52.932 52.037 -1.408 0.000 0.628 57 A CB -1.269 17.282 19.000 -0.748 0.000 0.814 57 A HN 0.519 nan 8.150 nan 0.000 0.444 58 G N -1.807 106.716 108.800 -0.461 0.000 2.403 58 G HA2 -0.109 3.851 3.960 0.000 0.000 0.216 58 G HA3 -0.109 3.851 3.960 0.000 0.000 0.216 58 G C 1.417 176.219 174.900 -0.162 0.000 1.154 58 G CA 1.014 45.939 45.100 -0.291 0.000 0.784 58 G HN 0.478 nan 8.290 nan 0.000 0.538 59 Y N 1.487 121.708 120.300 -0.132 0.000 2.181 59 Y HA 0.007 4.557 4.550 0.000 0.000 0.288 59 Y C 3.130 179.065 175.900 0.060 0.000 1.146 59 Y CA 0.232 58.339 58.100 0.012 0.000 1.164 59 Y CB -1.032 37.328 38.460 -0.167 0.000 0.982 59 Y HN 0.260 nan 8.280 nan 0.000 0.515 60 A N 0.163 122.936 122.820 -0.078 0.000 1.883 60 A HA -0.160 4.160 4.320 0.000 0.000 0.217 60 A C 2.538 179.775 177.584 -0.577 0.000 1.186 60 A CA 2.222 54.035 52.037 -0.375 0.000 0.624 60 A CB -1.265 17.335 19.000 -0.668 0.000 0.822 60 A HN 0.398 nan 8.150 nan 0.000 0.444 61 A N -0.297 122.242 122.820 -0.468 0.000 1.902 61 A HA 0.161 4.482 4.320 0.000 0.000 0.217 61 A C 2.511 180.093 177.584 -0.004 0.000 1.181 61 A CA 2.161 54.107 52.037 -0.153 0.000 0.623 61 A CB -1.005 18.028 19.000 0.056 0.000 0.818 61 A HN 1.075 nan 8.150 nan 0.000 0.443 62 A N -0.132 122.729 122.820 0.068 0.000 1.898 62 A HA 0.188 4.508 4.320 0.000 0.000 0.216 62 A C 2.523 180.095 177.584 -0.020 0.000 1.181 62 A CA 2.033 54.172 52.037 0.170 0.000 0.620 62 A CB -1.089 18.138 19.000 0.379 0.000 0.819 62 A HN 1.073 nan 8.150 nan 0.000 0.442 63 A N 0.548 123.280 122.820 -0.147 0.000 1.892 63 A HA -0.200 4.120 4.320 0.000 0.000 0.218 63 A C 2.574 180.053 177.584 -0.176 0.000 1.188 63 A CA 2.871 54.683 52.037 -0.374 0.000 0.631 63 A CB -1.214 17.569 19.000 -0.361 0.000 0.822 63 A HN 1.129 nan 8.150 nan 0.000 0.447 64 S N -0.396 115.243 115.700 -0.101 0.000 2.383 64 S HA -0.014 4.457 4.470 0.000 0.000 0.229 64 S C 2.043 176.655 174.600 0.020 0.000 1.030 64 S CA 1.598 59.788 58.200 -0.016 0.000 1.002 64 S CB -1.218 62.039 63.200 0.096 0.000 0.829 64 S HN 0.769 nan 8.310 nan 0.000 0.467 65 G N 0.735 109.570 108.800 0.059 0.000 2.421 65 G HA2 -0.140 3.821 3.960 0.000 0.000 0.216 65 G HA3 -0.140 3.821 3.960 0.000 0.000 0.216 65 G C 1.202 176.216 174.900 0.189 0.000 1.171 65 G CA 0.829 46.010 45.100 0.135 0.000 0.775 65 G HN 0.544 nan 8.290 nan 0.000 0.543 66 F N 1.474 121.362 119.950 -0.103 0.000 2.126 66 F HA -0.014 4.513 4.527 0.000 0.000 0.299 66 F C 2.369 178.137 175.800 -0.054 0.000 1.096 66 F CA 1.260 59.177 58.000 -0.138 0.000 1.255 66 F CB -0.245 38.225 39.000 -0.883 0.000 0.997 66 F HN 0.053 nan 8.300 nan 0.000 0.479 67 L N -0.393 120.679 121.223 -0.251 0.000 2.201 67 L HA -0.113 4.227 4.340 0.000 0.000 0.212 67 L C 2.090 178.814 176.870 -0.243 0.000 1.105 67 L CA 1.679 56.347 54.840 -0.287 0.000 0.775 67 L CB -0.916 41.083 42.059 -0.100 0.000 0.913 67 L HN 0.408 nan 8.230 nan 0.000 0.440 68 T N -6.209 108.246 114.554 -0.165 0.000 2.958 68 T HA 0.108 4.458 4.350 0.000 0.000 0.256 68 T C 0.909 175.527 174.700 -0.138 0.000 0.983 68 T CA -0.093 61.931 62.100 -0.125 0.000 0.924 68 T CB 0.477 69.317 68.868 -0.046 0.000 1.136 68 T HN 0.283 nan 8.240 nan 0.000 0.506 69 Q N -0.017 119.714 119.800 -0.115 0.000 2.416 69 Q HA -0.174 4.166 4.340 0.000 0.000 0.235 69 Q C -0.128 175.921 176.000 0.081 0.000 0.773 69 Q CA 1.043 56.835 55.803 -0.018 0.000 1.286 69 Q CB -1.438 27.167 28.738 -0.222 0.000 1.556 69 Q HN 0.617 nan 8.270 nan 0.000 0.650 70 K N 1.679 122.119 120.400 0.067 0.000 2.244 70 K HA 0.363 4.683 4.320 0.000 0.000 0.260 70 K C -2.508 174.155 176.600 0.105 0.000 0.951 70 K CA -2.244 54.087 56.287 0.073 0.000 0.826 70 K CB 1.464 33.988 32.500 0.041 0.000 1.108 70 K HN -0.200 nan 8.250 nan 0.000 0.433 71 P HA 0.017 nan 4.420 nan 0.000 0.267 71 P C -0.085 177.292 177.300 0.129 0.000 1.205 71 P CA -0.109 63.068 63.100 0.127 0.000 0.765 71 P CB 0.703 32.473 31.700 0.118 0.000 0.828 72 G N 3.963 112.851 108.800 0.146 0.000 2.491 72 G HA2 0.345 4.305 3.960 0.000 0.000 0.242 72 G HA3 0.345 4.305 3.960 0.000 0.000 0.242 72 G C -0.249 174.763 174.900 0.186 0.000 1.266 72 G CA -0.415 44.798 45.100 0.189 0.000 0.844 72 G HN 0.415 nan 8.290 nan 0.000 0.571 73 I N 1.122 121.825 120.570 0.222 0.000 2.339 73 I HA 0.244 4.414 4.170 0.000 0.000 0.290 73 I C -0.006 176.240 176.117 0.215 0.000 0.994 73 I CA -0.916 60.489 61.300 0.174 0.000 1.191 73 I CB 0.885 38.954 38.000 0.116 0.000 1.343 73 I HN 0.393 nan 8.210 nan 0.000 0.458 74 C N 8.341 127.741 119.300 0.167 0.000 2.351 74 C HA 0.725 5.185 4.460 0.000 0.000 0.326 74 C C -0.446 174.632 174.990 0.147 0.000 1.272 74 C CA -0.521 58.581 59.018 0.139 0.000 1.650 74 C CB 0.727 28.502 27.740 0.059 0.000 2.257 74 C HN 0.688 nan 8.230 nan 0.000 0.505 75 L N 6.922 128.245 121.223 0.167 0.000 2.333 75 L HA 0.853 5.194 4.340 0.000 0.000 0.280 75 L C 0.238 177.215 176.870 0.179 0.000 1.004 75 L CA 0.544 55.496 54.840 0.186 0.000 0.820 75 L CB 1.990 44.185 42.059 0.227 0.000 1.247 75 L HN 0.963 nan 8.230 nan 0.000 0.416 76 T N 1.897 116.556 114.554 0.175 0.000 2.865 76 T HA 0.709 5.059 4.350 0.000 0.000 0.294 76 T C 0.113 174.915 174.700 0.170 0.000 1.119 76 T CA -0.148 62.047 62.100 0.158 0.000 1.007 76 T CB 1.025 69.974 68.868 0.134 0.000 1.225 76 T HN 0.778 nan 8.240 nan 0.000 0.515 77 V N 0.449 120.451 119.914 0.147 0.000 3.709 77 V HA 0.676 4.796 4.120 0.000 0.000 0.276 77 V C 1.020 177.218 176.094 0.174 0.000 0.967 77 V CA 0.016 62.405 62.300 0.147 0.000 0.944 77 V CB -0.097 31.801 31.823 0.126 0.000 1.243 77 V HN 1.311 nan 8.190 nan 0.000 0.413 78 S N 0.206 115.994 115.700 0.146 0.000 2.562 78 S HA 0.497 4.967 4.470 0.000 0.000 0.256 78 S C 1.691 176.350 174.600 0.098 0.000 1.248 78 S CA 0.055 58.321 58.200 0.110 0.000 0.988 78 S CB -0.291 62.963 63.200 0.091 0.000 1.035 78 S HN 1.865 nan 8.310 nan 0.000 0.548 79 A N 2.484 125.323 122.820 0.032 0.000 1.883 79 A HA -0.218 4.103 4.320 0.000 0.000 0.232 79 A C 0.302 177.952 177.584 0.111 0.000 1.671 79 A CA 2.620 54.700 52.037 0.072 0.000 0.748 79 A CB -2.715 16.276 19.000 -0.015 0.000 0.850 79 A HN 0.814 nan 8.150 nan 0.000 0.488 80 P HA -0.097 nan 4.420 nan 0.000 0.217 80 P C 1.703 178.991 177.300 -0.021 0.000 1.150 80 P CA 1.986 65.077 63.100 -0.015 0.000 0.832 80 P CB -0.568 31.101 31.700 -0.053 0.000 0.787 81 G N -0.475 108.332 108.800 0.011 0.000 2.395 81 G HA2 -0.240 3.720 3.960 0.000 0.000 0.214 81 G HA3 -0.240 3.720 3.960 0.000 0.000 0.214 81 G C 1.423 176.330 174.900 0.011 0.000 1.177 81 G CA 0.337 45.432 45.100 -0.007 0.000 0.794 81 G HN 0.191 nan 8.290 nan 0.000 0.532 82 F N 1.438 121.363 119.950 -0.042 0.000 2.087 82 F HA -0.142 4.385 4.527 0.000 0.000 0.299 82 F C 2.332 178.068 175.800 -0.106 0.000 1.100 82 F CA 1.567 59.532 58.000 -0.058 0.000 1.226 82 F CB -0.281 38.687 39.000 -0.052 0.000 0.983 82 F HN 0.058 nan 8.300 nan 0.000 0.479 83 L N 0.161 121.266 121.223 -0.197 0.000 2.046 83 L HA -0.254 4.086 4.340 0.000 0.000 0.208 83 L C 2.305 178.987 176.870 -0.313 0.000 1.077 83 L CA 1.315 55.963 54.840 -0.321 0.000 0.747 83 L CB -0.840 41.174 42.059 -0.075 0.000 0.896 83 L HN 0.212 nan 8.230 nan 0.000 0.432 84 N N 0.398 118.972 118.700 -0.209 0.000 2.084 84 N HA -0.145 4.595 4.740 0.000 0.000 0.190 84 N C 1.819 177.204 175.510 -0.209 0.000 1.030 84 N CA 1.611 54.572 53.050 -0.148 0.000 0.849 84 N CB -0.699 37.660 38.487 -0.213 0.000 1.012 84 N HN 0.336 nan 8.380 nan 0.000 0.423 85 G N 1.079 109.721 108.800 -0.265 0.000 2.422 85 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 85 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 85 G C 1.565 176.247 174.900 -0.365 0.000 1.146 85 G CA 0.440 45.372 45.100 -0.281 0.000 0.769 85 G HN 0.245 nan 8.290 nan 0.000 0.547 86 L N 1.916 122.803 121.223 -0.559 0.000 2.081 86 L HA -0.119 4.221 4.340 0.000 0.000 0.212 86 L C 3.190 179.824 176.870 -0.394 0.000 1.080 86 L CA 2.774 57.268 54.840 -0.577 0.000 0.754 86 L CB -1.027 40.524 42.059 -0.846 0.000 0.893 86 L HN 0.410 nan 8.230 nan 0.000 0.433 87 T N -3.374 110.975 114.554 -0.342 0.000 2.759 87 T HA -0.158 4.192 4.350 0.000 0.000 0.269 87 T C 1.843 176.465 174.700 -0.130 0.000 1.042 87 T CA 1.176 63.139 62.100 -0.228 0.000 1.140 87 T CB -0.816 67.950 68.868 -0.170 0.000 0.864 87 T HN 0.375 nan 8.240 nan 0.000 0.455 88 A N 1.127 123.788 122.820 -0.266 0.000 1.930 88 A HA 0.300 4.620 4.320 0.000 0.000 0.215 88 A C 2.281 179.828 177.584 -0.061 0.000 1.176 88 A CA 1.052 52.915 52.037 -0.290 0.000 0.632 88 A CB -0.825 17.780 19.000 -0.659 0.000 0.819 88 A HN 0.438 nan 8.150 nan 0.000 0.445 89 L N 0.011 121.172 121.223 -0.104 0.000 2.042 89 L HA -0.129 4.211 4.340 0.000 0.000 0.210 89 L C 2.699 179.573 176.870 0.007 0.000 1.076 89 L CA 2.112 56.936 54.840 -0.028 0.000 0.749 89 L CB -0.629 41.404 42.059 -0.043 0.000 0.893 89 L HN 0.360 nan 8.230 nan 0.000 0.432 90 A N -0.605 122.215 122.820 -0.000 0.000 1.908 90 A HA -0.295 4.025 4.320 0.000 0.000 0.218 90 A C 2.197 179.738 177.584 -0.073 0.000 1.181 90 A CA 2.043 54.120 52.037 0.066 0.000 0.627 90 A CB -1.006 18.067 19.000 0.122 0.000 0.818 90 A HN 0.607 nan 8.150 nan 0.000 0.445 91 N N -0.054 118.682 118.700 0.059 0.000 2.166 91 N HA -0.062 4.678 4.740 0.000 0.000 0.186 91 N C 1.735 177.176 175.510 -0.116 0.000 1.019 91 N CA 1.728 54.783 53.050 0.009 0.000 0.856 91 N CB -0.331 38.333 38.487 0.295 0.000 0.993 91 N HN 0.375 nan 8.380 nan 0.000 0.426 92 A N -0.668 122.151 122.820 -0.001 0.000 1.883 92 A HA -0.145 4.175 4.320 0.000 0.000 0.217 92 A C 2.285 179.764 177.584 -0.177 0.000 1.186 92 A CA 2.178 54.205 52.037 -0.017 0.000 0.624 92 A CB -1.276 17.796 19.000 0.119 0.000 0.822 92 A HN 0.409 nan 8.150 nan 0.000 0.444 93 T N -0.366 114.098 114.554 -0.150 0.000 2.746 93 T HA -0.118 4.232 4.350 0.000 0.000 0.267 93 T C 1.866 176.382 174.700 -0.308 0.000 1.039 93 T CA 1.556 63.547 62.100 -0.181 0.000 1.142 93 T CB -0.452 68.351 68.868 -0.109 0.000 0.866 93 T HN 0.149 nan 8.240 nan 0.000 0.444 94 V N 2.044 121.684 119.914 -0.457 0.000 2.343 94 V HA -0.178 3.942 4.120 0.000 0.000 0.247 94 V C 2.050 177.841 176.094 -0.506 0.000 1.051 94 V CA 1.789 63.733 62.300 -0.593 0.000 1.036 94 V CB -0.672 30.487 31.823 -1.106 0.000 0.654 94 V HN 0.491 nan 8.190 nan 0.000 0.451 95 N N -0.342 117.998 118.700 -0.600 0.000 2.446 95 N HA 0.176 4.916 4.740 0.000 0.000 0.179 95 N C 1.176 176.207 175.510 -0.799 0.000 1.054 95 N CA 0.825 53.383 53.050 -0.819 0.000 0.905 95 N CB 0.350 37.999 38.487 -1.397 0.000 0.973 95 N HN 0.543 nan 8.380 nan 0.000 0.448 96 G N -0.106 108.364 108.800 -0.551 0.000 2.171 96 G HA2 -0.224 3.736 3.960 0.000 0.000 0.238 96 G HA3 -0.224 3.736 3.960 0.000 0.000 0.238 96 G C -0.671 174.134 174.900 -0.159 0.000 1.039 96 G CA -0.443 44.463 45.100 -0.325 0.000 0.759 96 G HN 0.131 nan 8.290 nan 0.000 0.501 97 F N 1.040 120.919 119.950 -0.119 0.000 2.436 97 F HA 0.537 5.064 4.527 0.000 0.000 0.340 97 F C -1.613 174.175 175.800 -0.020 0.000 1.113 97 F CA -3.833 54.139 58.000 -0.046 0.000 1.022 97 F CB 1.707 40.722 39.000 0.025 0.000 1.128 97 F HN -0.090 nan 8.300 nan 0.000 0.466 98 P HA 0.420 nan 4.420 nan 0.000 0.281 98 P C -0.891 176.507 177.300 0.164 0.000 1.252 98 P CA -0.263 62.927 63.100 0.149 0.000 0.778 98 P CB 1.442 33.240 31.700 0.163 0.000 0.895 99 M N 1.702 121.385 119.600 0.139 0.000 2.643 99 M HA 0.594 5.075 4.480 0.000 0.000 0.276 99 M C -1.885 174.492 176.300 0.129 0.000 1.200 99 M CA -0.920 54.462 55.300 0.136 0.000 0.863 99 M CB 1.895 34.577 32.600 0.136 0.000 1.711 99 M HN -0.026 nan 8.290 nan 0.000 0.492 100 I N 2.300 122.950 120.570 0.133 0.000 2.447 100 I HA 0.462 4.632 4.170 0.000 0.000 0.287 100 I C -0.929 175.278 176.117 0.149 0.000 1.023 100 I CA -0.592 60.792 61.300 0.140 0.000 1.083 100 I CB 2.152 40.227 38.000 0.126 0.000 1.245 100 I HN 0.823 nan 8.210 nan 0.000 0.434 101 M N 7.564 127.276 119.600 0.187 0.000 2.108 101 M HA 0.513 4.993 4.480 0.000 0.000 0.354 101 M C -1.206 175.249 176.300 0.258 0.000 1.229 101 M CA -0.196 55.237 55.300 0.221 0.000 1.081 101 M CB 0.596 33.337 32.600 0.236 0.000 1.606 101 M HN 0.477 nan 8.290 nan 0.000 0.467 102 I N 4.151 124.837 120.570 0.193 0.000 2.321 102 I HA 0.319 4.489 4.170 0.000 0.000 0.291 102 I C -0.480 175.767 176.117 0.216 0.000 0.998 102 I CA -0.356 61.026 61.300 0.138 0.000 1.227 102 I CB 1.645 39.704 38.000 0.098 0.000 1.368 102 I HN 0.636 nan 8.210 nan 0.000 0.466 103 S N 3.656 119.519 115.700 0.271 0.000 2.521 103 S HA 0.580 5.050 4.470 0.000 0.000 0.295 103 S C 0.214 174.933 174.600 0.199 0.000 1.098 103 S CA -0.744 57.655 58.200 0.333 0.000 0.999 103 S CB 1.968 65.542 63.200 0.624 0.000 1.034 103 S HN 0.789 nan 8.310 nan 0.000 0.483 104 G N 1.662 110.557 108.800 0.159 0.000 2.544 104 G HA2 0.479 4.439 3.960 0.000 0.000 0.242 104 G HA3 0.479 4.439 3.960 0.000 0.000 0.242 104 G C -0.019 174.948 174.900 0.111 0.000 1.247 104 G CA -0.217 44.950 45.100 0.112 0.000 0.840 104 G HN 0.822 nan 8.290 nan 0.000 0.578 105 S N -0.125 115.621 115.700 0.076 0.000 2.732 105 S HA 0.790 5.260 4.470 0.000 0.000 0.293 105 S C 0.212 174.850 174.600 0.065 0.000 1.159 105 S CA -0.570 57.662 58.200 0.052 0.000 0.847 105 S CB 1.720 64.929 63.200 0.014 0.000 1.169 105 S HN 0.601 nan 8.310 nan 0.000 0.501 106 S N 0.394 116.132 115.700 0.063 0.000 2.337 106 S HA 0.395 4.865 4.470 0.000 0.000 0.258 106 S C -0.483 174.146 174.600 0.048 0.000 1.178 106 S CA -0.455 57.797 58.200 0.085 0.000 1.023 106 S CB -0.239 63.036 63.200 0.125 0.000 1.136 106 S HN 0.858 nan 8.310 nan 0.000 0.458 107 D N 0.739 121.166 120.400 0.046 0.000 2.316 107 D HA 0.174 4.814 4.640 0.000 0.000 0.245 107 D C 0.965 177.277 176.300 0.021 0.000 1.171 107 D CA -0.223 53.794 54.000 0.028 0.000 0.856 107 D CB 0.558 41.374 40.800 0.026 0.000 1.090 107 D HN 0.220 nan 8.370 nan 0.000 0.476 108 R N 3.086 123.596 120.500 0.016 0.000 2.105 108 R HA -0.153 4.187 4.340 0.000 0.000 0.239 108 R C 1.712 178.018 176.300 0.011 0.000 1.135 108 R CA 1.297 57.404 56.100 0.012 0.000 0.967 108 R CB -0.580 29.727 30.300 0.011 0.000 0.861 108 R HN 0.532 nan 8.270 nan 0.000 0.442 109 A N 1.212 124.039 122.820 0.011 0.000 1.898 109 A HA -0.098 4.222 4.320 0.000 0.000 0.216 109 A C 2.275 179.865 177.584 0.011 0.000 1.181 109 A CA 1.116 53.159 52.037 0.010 0.000 0.620 109 A CB -0.399 18.606 19.000 0.008 0.000 0.819 109 A HN 0.183 nan 8.150 nan 0.000 0.442 110 I N -0.540 120.038 120.570 0.014 0.000 2.286 110 I HA -0.158 4.012 4.170 0.000 0.000 0.245 110 I C 2.270 178.396 176.117 0.015 0.000 1.104 110 I CA 0.892 62.202 61.300 0.017 0.000 1.397 110 I CB -0.376 37.639 38.000 0.025 0.000 1.072 110 I HN 0.126 nan 8.210 nan 0.000 0.417 111 V N 0.745 120.667 119.914 0.014 0.000 2.358 111 V HA -0.268 3.852 4.120 0.000 0.000 0.246 111 V C 1.993 178.089 176.094 0.004 0.000 1.047 111 V CA 1.896 64.200 62.300 0.007 0.000 1.035 111 V CB -0.649 31.175 31.823 0.002 0.000 0.658 111 V HN 0.355 nan 8.190 nan 0.000 0.452 112 D N -0.039 120.364 120.400 0.005 0.000 2.218 112 D HA -0.083 4.558 4.640 0.000 0.000 0.204 112 D C 1.747 178.050 176.300 0.005 0.000 0.976 112 D CA 1.090 55.093 54.000 0.005 0.000 0.853 112 D CB -0.058 40.746 40.800 0.006 0.000 0.939 112 D HN 0.358 nan 8.370 nan 0.000 0.481 113 L N -0.234 120.992 121.223 0.006 0.000 2.607 113 L HA 0.127 4.468 4.340 0.000 0.000 0.228 113 L C 0.122 176.995 176.870 0.006 0.000 1.123 113 L CA 0.044 54.888 54.840 0.006 0.000 0.890 113 L CB -0.022 42.041 42.059 0.007 0.000 1.103 113 L HN -0.086 nan 8.230 nan 0.000 0.468 114 Q N 0.442 120.245 119.800 0.005 0.000 2.435 114 Q HA -0.293 4.047 4.340 0.000 0.000 0.312 114 Q C 0.686 176.690 176.000 0.006 0.000 1.333 114 Q CA 0.398 56.204 55.803 0.004 0.000 0.883 114 Q CB -1.257 27.482 28.738 0.003 0.000 1.170 114 Q HN 0.589 nan 8.270 nan 0.000 0.443 115 Q N -0.657 119.149 119.800 0.009 0.000 2.360 115 Q HA 0.174 4.515 4.340 0.000 0.000 0.202 115 Q C 1.019 177.027 176.000 0.014 0.000 0.915 115 Q CA 0.479 56.289 55.803 0.011 0.000 0.943 115 Q CB 0.791 29.537 28.738 0.013 0.000 1.064 115 Q HN 0.654 nan 8.270 nan 0.000 0.511 116 G N 2.228 111.036 108.800 0.013 0.000 2.356 116 G HA2 -0.188 3.773 3.960 0.000 0.000 0.233 116 G HA3 -0.188 3.773 3.960 0.000 0.000 0.233 116 G C -0.523 174.394 174.900 0.029 0.000 1.105 116 G CA -0.116 44.993 45.100 0.014 0.000 0.861 116 G HN 0.266 nan 8.290 nan 0.000 0.493 117 D N -0.916 119.505 120.400 0.035 0.000 2.362 117 D HA 0.233 4.873 4.640 0.000 0.000 0.238 117 D C 0.919 177.274 176.300 0.091 0.000 1.212 117 D CA -0.198 53.843 54.000 0.069 0.000 0.902 117 D CB 0.232 41.071 40.800 0.065 0.000 1.180 117 D HN 0.340 nan 8.370 nan 0.000 0.445 118 Y N 1.807 122.108 120.300 0.003 0.000 2.805 118 Y HA -0.082 4.468 4.550 0.000 0.000 0.331 118 Y C 0.753 176.656 175.900 0.005 0.000 1.241 118 Y CA 0.646 58.749 58.100 0.005 0.000 1.546 118 Y CB -0.087 38.377 38.460 0.006 0.000 1.248 118 Y HN 0.550 nan 8.280 nan 0.000 0.559 119 E N 2.901 122.843 120.200 -0.430 0.000 2.199 119 E HA -0.370 3.981 4.350 0.000 0.000 0.208 119 E C -0.392 176.145 176.600 -0.106 0.000 1.310 119 E CA 0.907 57.120 56.400 -0.313 0.000 0.709 119 E CB -0.838 28.606 29.700 -0.426 0.000 1.127 119 E HN 0.721 nan 8.360 nan 0.000 0.354 120 E N 1.236 121.396 120.200 -0.067 0.000 2.257 120 E HA 0.352 4.702 4.350 0.000 0.000 0.278 120 E C -0.742 175.833 176.600 -0.042 0.000 1.049 120 E CA -0.323 56.059 56.400 -0.030 0.000 0.876 120 E CB 0.600 30.292 29.700 -0.013 0.000 1.035 120 E HN 0.216 nan 8.360 nan 0.000 0.419 121 L N 4.391 125.580 121.223 -0.057 0.000 2.643 121 L HA 0.213 4.553 4.340 0.000 0.000 0.256 121 L C -1.626 175.182 176.870 -0.104 0.000 0.931 121 L CA -0.638 54.158 54.840 -0.073 0.000 0.895 121 L CB 2.089 44.095 42.059 -0.088 0.000 1.430 121 L HN 0.498 nan 8.230 nan 0.000 0.419 122 D N 2.883 123.238 120.400 -0.075 0.000 2.455 122 D HA 0.130 4.770 4.640 0.000 0.000 0.234 122 D C 0.670 176.884 176.300 -0.143 0.000 1.224 122 D CA 0.337 54.293 54.000 -0.073 0.000 0.999 122 D CB 0.854 41.638 40.800 -0.027 0.000 1.072 122 D HN 0.667 nan 8.370 nan 0.000 0.514 123 Q N 2.576 122.205 119.800 -0.284 0.000 2.167 123 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 123 Q C 1.947 177.776 176.000 -0.286 0.000 0.970 123 Q CA 0.858 56.234 55.803 -0.712 0.000 0.855 123 Q CB 0.172 28.230 28.738 -1.133 0.000 0.911 123 Q HN 0.586 nan 8.270 nan 0.000 0.438 124 M N 0.764 120.406 119.600 0.069 0.000 2.067 124 M HA -0.230 4.251 4.480 0.000 0.000 0.260 124 M C 1.739 178.114 176.300 0.126 0.000 1.069 124 M CA 1.839 57.287 55.300 0.247 0.000 1.117 124 M CB -0.100 32.596 32.600 0.159 0.000 1.334 124 M HN 0.135 nan 8.290 nan 0.000 0.407 125 N N 0.249 118.981 118.700 0.053 0.000 2.244 125 N HA -0.049 4.691 4.740 0.000 0.000 0.183 125 N C 1.577 177.123 175.510 0.060 0.000 1.016 125 N CA 1.579 54.654 53.050 0.041 0.000 0.866 125 N CB -0.139 38.361 38.487 0.021 0.000 0.980 125 N HN 0.436 nan 8.380 nan 0.000 0.430 126 A N 0.054 122.920 122.820 0.076 0.000 1.972 126 A HA 0.032 4.352 4.320 0.000 0.000 0.219 126 A C 2.202 179.951 177.584 0.275 0.000 1.169 126 A CA 1.759 53.904 52.037 0.179 0.000 0.635 126 A CB -0.959 18.186 19.000 0.242 0.000 0.810 126 A HN 0.427 nan 8.150 nan 0.000 0.446 127 A N -0.743 122.222 122.820 0.243 0.000 2.072 127 A HA 0.056 4.376 4.320 0.000 0.000 0.216 127 A C 1.965 179.644 177.584 0.158 0.000 1.156 127 A CA 1.063 53.233 52.037 0.222 0.000 0.701 127 A CB -0.252 18.789 19.000 0.068 0.000 0.816 127 A HN 0.486 nan 8.150 nan 0.000 0.458 128 K N -0.119 120.325 120.400 0.074 0.000 2.074 128 K HA -0.155 4.165 4.320 0.000 0.000 0.209 128 K C -0.828 175.699 176.600 -0.121 0.000 1.048 128 K CA 1.859 58.134 56.287 -0.019 0.000 0.926 128 K CB -1.120 31.360 32.500 -0.032 0.000 0.713 128 K HN 0.354 nan 8.250 nan 0.000 0.444 129 P HA -0.120 nan 4.420 nan 0.000 0.225 129 P C 0.280 177.209 177.300 -0.620 0.000 1.148 129 P CA 1.169 63.951 63.100 -0.530 0.000 0.779 129 P CB 0.070 31.274 31.700 -0.827 0.000 0.780 130 Y N -1.920 118.380 120.300 -0.000 0.000 2.500 130 Y HA 0.557 5.108 4.550 0.001 0.000 0.246 130 Y C 0.964 176.843 175.900 -0.035 0.000 1.146 130 Y CA -0.664 57.428 58.100 -0.013 0.000 1.230 130 Y CB 0.052 38.511 38.460 -0.002 0.000 1.214 130 Y HN -0.176 nan 8.280 nan 0.000 0.526 131 A N -0.138 122.716 122.820 0.057 0.000 2.423 131 A HA 0.496 4.816 4.320 0.000 0.000 0.304 131 A C 0.720 178.292 177.584 -0.020 0.000 1.104 131 A CA -0.738 51.322 52.037 0.039 0.000 0.757 131 A CB 1.497 20.546 19.000 0.081 0.000 1.313 131 A HN 0.166 nan 8.150 nan 0.000 0.423 132 K N -0.089 120.299 120.400 -0.021 0.000 2.148 132 K HA 0.176 4.496 4.320 0.000 0.000 0.204 132 K C 0.581 177.134 176.600 -0.078 0.000 1.050 132 K CA 1.578 57.842 56.287 -0.037 0.000 0.942 132 K CB -0.016 32.478 32.500 -0.010 0.000 0.724 132 K HN 0.831 nan 8.250 nan 0.000 0.446 133 A N -0.064 122.677 122.820 -0.133 0.000 2.605 133 A HA 0.682 5.002 4.320 0.000 0.000 0.294 133 A C -1.860 175.484 177.584 -0.400 0.000 1.062 133 A CA -0.652 51.169 52.037 -0.361 0.000 0.682 133 A CB 1.687 20.338 19.000 -0.582 0.000 1.278 133 A HN 0.050 nan 8.150 nan 0.000 0.410 134 A N 0.965 123.492 122.820 -0.489 0.000 2.335 134 A HA 0.816 5.136 4.320 0.000 0.000 0.304 134 A C -1.407 175.946 177.584 -0.384 0.000 1.118 134 A CA -0.292 51.612 52.037 -0.221 0.000 0.757 134 A CB 0.292 19.359 19.000 0.111 0.000 1.188 134 A HN 0.868 nan 8.150 nan 0.000 0.460 135 F N 0.740 120.694 119.950 0.008 0.000 2.522 135 F HA 0.774 5.301 4.527 -0.000 0.000 0.324 135 F C 0.485 176.226 175.800 -0.098 0.000 1.077 135 F CA -0.590 57.389 58.000 -0.034 0.000 0.944 135 F CB 2.251 41.227 39.000 -0.040 0.000 1.175 135 F HN 0.647 nan 8.300 nan 0.000 0.468 136 R N 1.275 121.862 120.500 0.144 0.000 2.575 136 R HA 0.782 5.122 4.340 0.000 0.000 0.293 136 R C -2.238 174.086 176.300 0.040 0.000 0.983 136 R CA -0.594 55.531 56.100 0.041 0.000 0.887 136 R CB 1.819 32.144 30.300 0.041 0.000 1.184 136 R HN 0.533 nan 8.270 nan 0.000 0.445 137 V N 4.887 124.806 119.914 0.008 0.000 2.334 137 V HA 0.242 4.362 4.120 0.000 0.000 0.281 137 V C 0.048 176.144 176.094 0.003 0.000 1.016 137 V CA -0.589 61.712 62.300 0.001 0.000 0.832 137 V CB 1.394 33.211 31.823 -0.011 0.000 0.999 137 V HN 0.901 nan 8.190 nan 0.000 0.439 138 N N 2.372 121.075 118.700 0.005 0.000 2.388 138 N HA 0.092 4.832 4.740 0.000 0.000 0.176 138 N C 0.215 175.726 175.510 0.002 0.000 1.062 138 N CA 0.252 53.306 53.050 0.005 0.000 0.895 138 N CB 0.394 38.886 38.487 0.008 0.000 1.018 138 N HN 0.713 nan 8.380 nan 0.000 0.456 139 Q N 0.365 120.164 119.800 -0.001 0.000 2.333 139 Q HA 0.274 4.614 4.340 0.000 0.000 0.267 139 Q C -1.990 174.008 176.000 -0.005 0.000 1.012 139 Q CA -2.084 53.717 55.803 -0.003 0.000 0.824 139 Q CB 2.308 31.043 28.738 -0.005 0.000 1.290 139 Q HN 0.023 nan 8.270 nan 0.000 0.449 140 P HA -0.254 nan 4.420 nan 0.000 0.220 140 P C 0.968 178.266 177.300 -0.003 0.000 1.148 140 P CA 1.331 64.431 63.100 0.000 0.000 0.803 140 P CB 0.312 32.014 31.700 0.003 0.000 0.782 141 Q N -0.334 119.463 119.800 -0.006 0.000 2.500 141 Q HA -0.109 4.231 4.340 0.000 0.000 0.213 141 Q C 0.392 176.383 176.000 -0.015 0.000 0.974 141 Q CA 1.224 57.022 55.803 -0.009 0.000 0.918 141 Q CB -0.740 27.992 28.738 -0.009 0.000 0.980 141 Q HN 0.230 nan 8.270 nan 0.000 0.505 142 D N 0.467 120.856 120.400 -0.018 0.000 2.369 142 D HA 0.177 4.817 4.640 0.000 0.000 0.211 142 D C 1.777 178.054 176.300 -0.038 0.000 1.077 142 D CA -0.074 53.908 54.000 -0.031 0.000 0.842 142 D CB 0.225 41.006 40.800 -0.032 0.000 0.947 142 D HN 0.193 nan 8.370 nan 0.000 0.509 143 L N 0.582 121.791 121.223 -0.024 0.000 2.083 143 L HA -0.076 4.264 4.340 0.000 0.000 0.209 143 L C 2.477 179.330 176.870 -0.028 0.000 1.083 143 L CA 1.559 56.386 54.840 -0.022 0.000 0.752 143 L CB -0.489 41.568 42.059 -0.004 0.000 0.899 143 L HN 0.104 nan 8.230 nan 0.000 0.433 144 G N -0.077 108.708 108.800 -0.024 0.000 2.404 144 G HA2 -0.264 3.696 3.960 0.000 0.000 0.215 144 G HA3 -0.264 3.696 3.960 0.000 0.000 0.215 144 G C 1.542 176.414 174.900 -0.046 0.000 1.174 144 G CA 0.670 45.755 45.100 -0.025 0.000 0.780 144 G HN 0.229 nan 8.290 nan 0.000 0.537 145 I N 1.541 122.075 120.570 -0.060 0.000 2.315 145 I HA 0.054 4.224 4.170 0.000 0.000 0.248 145 I C 3.012 179.041 176.117 -0.147 0.000 1.117 145 I CA 1.195 62.442 61.300 -0.089 0.000 1.404 145 I CB -0.279 37.672 38.000 -0.082 0.000 1.071 145 I HN 0.187 nan 8.210 nan 0.000 0.419 146 A N 0.060 122.788 122.820 -0.154 0.000 1.908 146 A HA -0.237 4.083 4.320 0.000 0.000 0.218 146 A C 2.259 179.741 177.584 -0.170 0.000 1.181 146 A CA 2.120 54.024 52.037 -0.223 0.000 0.627 146 A CB -1.157 17.762 19.000 -0.135 0.000 0.818 146 A HN 0.485 nan 8.150 nan 0.000 0.445 147 L N -0.428 120.746 121.223 -0.082 0.000 2.093 147 L HA -0.003 4.337 4.340 0.000 0.000 0.208 147 L C 2.661 179.510 176.870 -0.036 0.000 1.085 147 L CA 2.052 56.872 54.840 -0.034 0.000 0.755 147 L CB -0.758 41.296 42.059 -0.009 0.000 0.904 147 L HN 0.345 nan 8.230 nan 0.000 0.435 148 A N -0.206 122.580 122.820 -0.057 0.000 1.883 148 A HA -0.228 4.092 4.320 0.000 0.000 0.217 148 A C 2.403 179.952 177.584 -0.060 0.000 1.186 148 A CA 1.852 53.861 52.037 -0.047 0.000 0.624 148 A CB -0.565 18.404 19.000 -0.051 0.000 0.822 148 A HN 0.499 nan 8.150 nan 0.000 0.444 149 R N -0.616 119.796 120.500 -0.147 0.000 2.083 149 R HA -0.143 4.197 4.340 0.000 0.000 0.237 149 R C 2.533 178.828 176.300 -0.009 0.000 1.137 149 R CA 1.374 57.358 56.100 -0.193 0.000 0.951 149 R CB -0.673 29.245 30.300 -0.637 0.000 0.851 149 R HN 0.525 nan 8.270 nan 0.000 0.434 150 A N 1.409 124.241 122.820 0.020 0.000 1.908 150 A HA -0.168 4.152 4.320 0.000 0.000 0.218 150 A C 2.226 179.894 177.584 0.139 0.000 1.181 150 A CA 1.363 53.519 52.037 0.198 0.000 0.627 150 A CB -0.539 18.563 19.000 0.170 0.000 0.818 150 A HN 0.194 nan 8.150 nan 0.000 0.445 151 I N -1.079 119.539 120.570 0.080 0.000 2.142 151 I HA -0.273 3.897 4.170 0.000 0.000 0.240 151 I C 2.823 178.987 176.117 0.079 0.000 1.078 151 I CA 1.509 62.854 61.300 0.074 0.000 1.343 151 I CB -0.376 37.654 38.000 0.049 0.000 1.046 151 I HN 0.277 nan 8.210 nan 0.000 0.405 152 R N 0.201 120.739 120.500 0.064 0.000 2.091 152 R HA -0.141 4.199 4.340 0.000 0.000 0.238 152 R C 2.305 178.656 176.300 0.086 0.000 1.136 152 R CA 1.441 57.579 56.100 0.064 0.000 0.959 152 R CB -0.516 29.810 30.300 0.043 0.000 0.856 152 R HN 0.244 nan 8.270 nan 0.000 0.437 153 V N 1.061 121.048 119.914 0.122 0.000 2.358 153 V HA -0.254 3.866 4.120 0.000 0.000 0.246 153 V C 2.515 178.670 176.094 0.101 0.000 1.047 153 V CA 2.135 64.515 62.300 0.133 0.000 1.035 153 V CB -0.502 31.452 31.823 0.218 0.000 0.658 153 V HN 0.486 nan 8.190 nan 0.000 0.452 154 S N 1.086 116.852 115.700 0.111 0.000 2.399 154 S HA -0.142 4.329 4.470 0.000 0.000 0.231 154 S C 1.796 176.445 174.600 0.081 0.000 1.022 154 S CA 1.701 59.958 58.200 0.095 0.000 0.983 154 S CB -0.490 62.776 63.200 0.111 0.000 0.803 154 S HN 0.668 nan 8.310 nan 0.000 0.480 155 V N -0.149 119.821 119.914 0.093 0.000 3.660 155 V HA 0.348 4.468 4.120 0.000 0.000 0.276 155 V C 0.841 176.992 176.094 0.096 0.000 1.317 155 V CA 0.044 62.411 62.300 0.112 0.000 1.097 155 V CB -0.717 31.188 31.823 0.137 0.000 0.863 155 V HN 0.608 nan 8.190 nan 0.000 0.438 156 S N 0.130 115.872 115.700 0.069 0.000 2.707 156 S HA 0.764 5.234 4.470 0.000 0.000 0.276 156 S C 0.949 175.569 174.600 0.033 0.000 1.179 156 S CA 0.290 58.524 58.200 0.056 0.000 0.992 156 S CB 0.910 64.140 63.200 0.051 0.000 1.030 156 S HN 1.818 nan 8.310 nan 0.000 0.554 157 G N 1.252 110.068 108.800 0.027 0.000 2.594 157 G HA2 -0.325 3.635 3.960 0.000 0.000 0.297 157 G HA3 -0.325 3.635 3.960 0.000 0.000 0.297 157 G C -0.135 174.760 174.900 -0.009 0.000 1.273 157 G CA 0.367 45.471 45.100 0.008 0.000 0.974 157 G HN 1.057 nan 8.290 nan 0.000 0.552 158 R N 1.521 122.000 120.500 -0.035 0.000 2.316 158 R HA 0.409 4.749 4.340 0.000 0.000 0.314 158 R C -2.066 174.181 176.300 -0.090 0.000 1.069 158 R CA -1.108 54.947 56.100 -0.074 0.000 0.959 158 R CB 0.354 30.603 30.300 -0.086 0.000 0.987 158 R HN 0.286 nan 8.270 nan 0.000 0.446 159 P HA 0.192 nan 4.420 nan 0.000 0.271 159 P C -0.503 176.742 177.300 -0.091 0.000 1.233 159 P CA -0.110 62.923 63.100 -0.112 0.000 0.789 159 P CB 0.972 32.529 31.700 -0.239 0.000 0.951 160 G N -1.075 107.709 108.800 -0.027 0.000 2.428 160 G HA2 0.519 4.479 3.960 0.000 0.000 0.304 160 G HA3 0.519 4.479 3.960 0.000 0.000 0.304 160 G C -1.010 173.910 174.900 0.033 0.000 1.303 160 G CA -0.264 44.822 45.100 -0.023 0.000 0.825 160 G HN 0.596 nan 8.290 nan 0.000 0.484 161 G N -1.238 107.581 108.800 0.031 0.000 2.415 161 G HA2 0.572 4.532 3.960 0.000 0.000 0.269 161 G HA3 0.572 4.532 3.960 0.000 0.000 0.269 161 G C -0.733 174.216 174.900 0.081 0.000 1.209 161 G CA -0.140 45.002 45.100 0.070 0.000 0.835 161 G HN 0.974 nan 8.290 nan 0.000 0.534 162 V N 2.182 122.166 119.914 0.117 0.000 2.656 162 V HA 0.339 4.459 4.120 0.000 0.000 0.307 162 V C -1.096 175.119 176.094 0.203 0.000 1.051 162 V CA -0.902 61.474 62.300 0.127 0.000 0.893 162 V CB 1.751 33.663 31.823 0.149 0.000 0.999 162 V HN 0.712 nan 8.190 nan 0.000 0.426 163 Y N 5.382 125.719 120.300 0.062 0.000 2.330 163 Y HA 0.733 5.283 4.550 0.000 0.000 0.336 163 Y C -0.880 175.106 175.900 0.144 0.000 1.036 163 Y CA -1.320 56.851 58.100 0.119 0.000 1.125 163 Y CB 1.587 40.140 38.460 0.156 0.000 1.194 163 Y HN 0.545 nan 8.280 nan 0.000 0.469 164 L N 7.453 128.397 121.223 -0.465 0.000 2.342 164 L HA 0.399 4.740 4.340 0.000 0.000 0.276 164 L C -1.141 175.343 176.870 -0.643 0.000 0.997 164 L CA -0.316 54.297 54.840 -0.379 0.000 0.838 164 L CB 0.970 42.989 42.059 -0.067 0.000 1.224 164 L HN 0.717 nan 8.230 nan 0.000 0.416 165 D N 5.641 125.651 120.400 -0.649 0.000 2.232 165 D HA 0.299 4.939 4.640 0.000 0.000 0.242 165 D C -1.103 175.123 176.300 -0.123 0.000 1.093 165 D CA -0.218 53.544 54.000 -0.397 0.000 0.845 165 D CB 1.158 41.824 40.800 -0.224 0.000 1.124 165 D HN 0.551 nan 8.370 nan 0.000 0.467 166 L N 5.787 126.984 121.223 -0.043 0.000 2.366 166 L HA 0.321 4.661 4.340 0.000 0.000 0.266 166 L C -2.290 174.590 176.870 0.017 0.000 1.010 166 L CA -1.902 52.934 54.840 -0.006 0.000 0.879 166 L CB 1.738 43.802 42.059 0.008 0.000 1.228 166 L HN 0.127 nan 8.230 nan 0.000 0.439 167 P HA -0.019 nan 4.420 nan 0.000 0.266 167 P C 0.707 178.020 177.300 0.022 0.000 1.195 167 P CA 0.159 63.272 63.100 0.021 0.000 0.768 167 P CB 1.099 32.808 31.700 0.015 0.000 0.838 168 A N 3.902 126.739 122.820 0.027 0.000 1.927 168 A HA -0.297 4.023 4.320 0.000 0.000 0.220 168 A C 1.919 179.508 177.584 0.008 0.000 1.185 168 A CA 2.081 54.129 52.037 0.018 0.000 0.639 168 A CB -1.263 17.744 19.000 0.012 0.000 0.820 168 A HN 0.517 nan 8.150 nan 0.000 0.451 169 N N -0.368 118.336 118.700 0.007 0.000 2.223 169 N HA -0.109 4.632 4.740 0.000 0.000 0.185 169 N C 1.581 177.093 175.510 0.004 0.000 1.016 169 N CA 1.315 54.367 53.050 0.003 0.000 0.863 169 N CB -0.616 37.873 38.487 0.003 0.000 0.983 169 N HN 0.286 nan 8.380 nan 0.000 0.429 170 V N 0.858 120.777 119.914 0.007 0.000 2.548 170 V HA -0.057 4.063 4.120 0.000 0.000 0.249 170 V C 1.979 178.079 176.094 0.010 0.000 1.055 170 V CA 0.968 63.272 62.300 0.007 0.000 1.065 170 V CB -0.174 31.652 31.823 0.006 0.000 0.681 170 V HN 0.220 nan 8.190 nan 0.000 0.462 171 L N -0.165 121.065 121.223 0.012 0.000 2.141 171 L HA -0.037 4.303 4.340 0.000 0.000 0.209 171 L C 2.564 179.444 176.870 0.016 0.000 1.094 171 L CA 1.471 56.320 54.840 0.015 0.000 0.763 171 L CB -0.605 41.462 42.059 0.014 0.000 0.908 171 L HN 0.397 nan 8.230 nan 0.000 0.437 172 A N -0.079 122.746 122.820 0.008 0.000 2.081 172 A HA 0.292 4.613 4.320 0.000 0.000 0.214 172 A C 1.381 178.965 177.584 0.000 0.000 1.158 172 A CA 0.479 52.518 52.037 0.003 0.000 0.724 172 A CB -0.337 18.660 19.000 -0.004 0.000 0.826 172 A HN 0.260 nan 8.150 nan 0.000 0.463 173 A N 0.976 123.797 122.820 0.001 0.000 2.511 173 A HA 0.466 4.787 4.320 0.000 0.000 0.242 173 A C 0.759 178.340 177.584 -0.005 0.000 1.069 173 A CA 0.647 52.682 52.037 -0.003 0.000 0.763 173 A CB -0.401 18.599 19.000 -0.001 0.000 1.001 173 A HN 0.731 nan 8.150 nan 0.000 0.498 174 T N 0.505 115.051 114.554 -0.012 0.000 2.925 174 T HA 0.756 5.106 4.350 0.000 0.000 0.285 174 T C -0.205 174.484 174.700 -0.018 0.000 1.021 174 T CA -0.473 61.615 62.100 -0.021 0.000 1.042 174 T CB 1.166 70.016 68.868 -0.030 0.000 1.037 174 T HN 1.059 nan 8.240 nan 0.000 0.481 175 M N -0.610 118.977 119.600 -0.022 0.000 2.721 175 M HA 0.615 5.095 4.480 0.000 0.000 0.271 175 M C -0.802 175.483 176.300 -0.025 0.000 1.259 175 M CA -1.169 54.120 55.300 -0.019 0.000 0.835 175 M CB 1.741 34.334 32.600 -0.012 0.000 1.689 175 M HN 0.517 nan 8.290 nan 0.000 0.470 176 E N 2.049 122.237 120.200 -0.020 0.000 2.414 176 E HA 0.006 4.356 4.350 0.000 0.000 0.263 176 E C 0.065 176.653 176.600 -0.021 0.000 1.000 176 E CA 0.403 56.790 56.400 -0.022 0.000 0.914 176 E CB 1.312 31.002 29.700 -0.016 0.000 0.948 176 E HN 0.805 nan 8.360 nan 0.000 0.444 177 K N 3.962 124.347 120.400 -0.025 0.000 2.032 177 K HA -0.196 4.124 4.320 0.000 0.000 0.209 177 K C 1.066 177.660 176.600 -0.009 0.000 1.048 177 K CA 1.884 58.159 56.287 -0.021 0.000 0.927 177 K CB 0.110 32.593 32.500 -0.029 0.000 0.712 177 K HN 0.432 nan 8.250 nan 0.000 0.441 178 D N 0.521 120.916 120.400 -0.009 0.000 2.097 178 D HA -0.196 4.444 4.640 0.000 0.000 0.195 178 D C 1.816 178.113 176.300 -0.004 0.000 0.989 178 D CA 1.158 55.155 54.000 -0.005 0.000 0.827 178 D CB -0.154 40.643 40.800 -0.005 0.000 0.966 178 D HN 0.442 nan 8.370 nan 0.000 0.456 179 E N 0.583 120.780 120.200 -0.006 0.000 2.077 179 E HA -0.165 4.185 4.350 0.000 0.000 0.193 179 E C 2.023 178.621 176.600 -0.004 0.000 0.989 179 E CA 0.979 57.376 56.400 -0.005 0.000 0.800 179 E CB 0.017 29.712 29.700 -0.007 0.000 0.746 179 E HN 0.147 nan 8.360 nan 0.000 0.452 180 A N 1.347 124.165 122.820 -0.003 0.000 1.892 180 A HA -0.201 4.119 4.320 0.000 0.000 0.218 180 A C 2.234 179.822 177.584 0.006 0.000 1.188 180 A CA 1.430 53.468 52.037 0.002 0.000 0.631 180 A CB -0.836 18.166 19.000 0.003 0.000 0.822 180 A HN 0.337 nan 8.150 nan 0.000 0.447 181 L N -0.024 121.203 121.223 0.007 0.000 2.127 181 L HA -0.173 4.167 4.340 0.000 0.000 0.211 181 L C 2.848 179.721 176.870 0.005 0.000 1.089 181 L CA 1.753 56.599 54.840 0.010 0.000 0.757 181 L CB -0.840 41.225 42.059 0.010 0.000 0.899 181 L HN 0.695 nan 8.230 nan 0.000 0.434 182 T N -4.708 109.847 114.554 0.001 0.000 3.072 182 T HA -0.098 4.252 4.350 0.000 0.000 0.266 182 T C 1.576 176.274 174.700 -0.003 0.000 1.127 182 T CA 1.124 63.224 62.100 -0.001 0.000 1.107 182 T CB -0.459 68.407 68.868 -0.003 0.000 0.910 182 T HN 0.452 nan 8.240 nan 0.000 0.513 183 T N -0.887 113.666 114.554 -0.003 0.000 3.086 183 T HA 0.413 4.763 4.350 0.000 0.000 0.250 183 T C 0.546 175.242 174.700 -0.007 0.000 1.074 183 T CA -0.561 61.535 62.100 -0.007 0.000 0.988 183 T CB -0.559 68.305 68.868 -0.007 0.000 0.988 183 T HN 0.440 nan 8.240 nan 0.000 0.530 184 I N 2.135 122.704 120.570 -0.001 0.000 2.474 184 I HA 0.367 4.537 4.170 0.000 0.000 0.287 184 I C -0.552 175.562 176.117 -0.004 0.000 1.048 184 I CA -0.932 60.368 61.300 -0.000 0.000 1.383 184 I CB 1.618 39.623 38.000 0.009 0.000 1.412 184 I HN -0.041 nan 8.210 nan 0.000 0.531 185 V N 6.432 126.341 119.914 -0.008 0.000 2.407 185 V HA 0.278 4.398 4.120 0.000 0.000 0.291 185 V C -0.053 176.038 176.094 -0.006 0.000 1.018 185 V CA -0.876 61.418 62.300 -0.010 0.000 0.842 185 V CB 1.427 33.238 31.823 -0.020 0.000 0.996 185 V HN 0.615 nan 8.190 nan 0.000 0.426 186 K N 4.248 124.647 120.400 -0.003 0.000 2.253 186 K HA 0.543 4.863 4.320 0.000 0.000 0.277 186 K C -0.824 175.776 176.600 0.000 0.000 1.053 186 K CA -0.446 55.842 56.287 0.000 0.000 0.892 186 K CB 1.368 33.869 32.500 0.002 0.000 1.102 186 K HN 0.515 nan 8.250 nan 0.000 0.469 187 V N 5.230 125.145 119.914 0.002 0.000 2.455 187 V HA 0.094 4.214 4.120 0.000 0.000 0.273 187 V C 0.025 176.123 176.094 0.006 0.000 1.045 187 V CA -0.306 61.996 62.300 0.004 0.000 0.976 187 V CB 0.953 32.781 31.823 0.008 0.000 0.993 187 V HN 0.752 nan 8.190 nan 0.000 0.475 188 E N 4.340 124.543 120.200 0.005 0.000 2.197 188 E HA 0.245 4.595 4.350 0.000 0.000 0.281 188 E C 0.207 176.812 176.600 0.008 0.000 0.995 188 E CA -0.639 55.764 56.400 0.005 0.000 0.808 188 E CB 0.879 30.581 29.700 0.003 0.000 1.093 188 E HN 0.645 nan 8.360 nan 0.000 0.394 189 N N 2.840 121.545 118.700 0.008 0.000 2.671 189 N HA -0.140 4.601 4.740 0.000 0.000 0.261 189 N C -1.782 173.738 175.510 0.018 0.000 1.053 189 N CA 0.253 53.309 53.050 0.011 0.000 0.732 189 N CB -0.352 38.139 38.487 0.008 0.000 0.887 189 N HN 0.331 nan 8.380 nan 0.000 0.546 190 P HA -0.056 nan 4.420 nan 0.000 0.221 190 P C -0.238 177.086 177.300 0.041 0.000 1.150 190 P CA 1.026 64.145 63.100 0.033 0.000 0.800 190 P CB 0.011 31.736 31.700 0.041 0.000 0.787 191 S N 0.455 116.182 115.700 0.044 0.000 2.406 191 S HA 0.456 4.926 4.470 0.000 0.000 0.224 191 S C -2.433 172.189 174.600 0.037 0.000 1.426 191 S CA -1.537 56.693 58.200 0.051 0.000 1.179 191 S CB 0.437 63.684 63.200 0.078 0.000 1.042 191 S HN 0.011 nan 8.310 nan 0.000 0.479 192 P HA 0.293 nan 4.420 nan 0.000 0.272 192 P C 0.111 177.424 177.300 0.021 0.000 1.223 192 P CA -0.240 62.873 63.100 0.020 0.000 0.784 192 P CB 0.456 32.166 31.700 0.017 0.000 0.923 193 A N 2.977 125.806 122.820 0.015 0.000 2.540 193 A HA 0.224 4.544 4.320 0.000 0.000 0.239 193 A C 0.069 177.661 177.584 0.013 0.000 1.061 193 A CA 0.198 52.243 52.037 0.013 0.000 0.758 193 A CB -0.673 18.331 19.000 0.006 0.000 0.991 193 A HN 0.549 nan 8.150 nan 0.000 0.502 194 L N 3.114 124.345 121.223 0.013 0.000 2.372 194 L HA 0.330 4.670 4.340 0.000 0.000 0.273 194 L C -1.110 175.764 176.870 0.007 0.000 0.989 194 L CA -0.697 54.149 54.840 0.011 0.000 0.841 194 L CB 1.453 43.519 42.059 0.013 0.000 1.225 194 L HN 0.530 nan 8.230 nan 0.000 0.414 195 L N 5.633 126.859 121.223 0.005 0.000 2.334 195 L HA 0.551 4.891 4.340 0.000 0.000 0.277 195 L C -1.773 175.098 176.870 0.002 0.000 1.075 195 L CA -1.366 53.476 54.840 0.003 0.000 0.804 195 L CB 0.318 42.379 42.059 0.003 0.000 1.174 195 L HN 0.354 nan 8.230 nan 0.000 0.438 196 P HA 0.035 nan 4.420 nan 0.000 0.274 196 P C -0.453 176.849 177.300 0.004 0.000 1.237 196 P CA -0.657 62.443 63.100 0.001 0.000 0.793 196 P CB 0.704 32.403 31.700 -0.003 0.000 0.977 197 C N 3.940 123.243 119.300 0.004 0.000 2.517 197 C HA 0.033 4.493 4.460 0.000 0.000 0.403 197 C C -0.833 174.162 174.990 0.009 0.000 1.467 197 C CA -0.906 58.116 59.018 0.006 0.000 1.542 197 C CB -1.341 26.403 27.740 0.006 0.000 2.482 197 C HN 0.457 nan 8.230 nan 0.000 0.610 198 P HA -0.120 nan 4.420 nan 0.000 0.218 198 P C 1.254 178.564 177.300 0.016 0.000 1.148 198 P CA 1.771 64.879 63.100 0.014 0.000 0.822 198 P CB 0.008 31.716 31.700 0.014 0.000 0.784 199 K N -0.248 120.160 120.400 0.013 0.000 2.097 199 K HA -0.101 4.219 4.320 0.000 0.000 0.206 199 K C 2.323 178.932 176.600 0.015 0.000 1.049 199 K CA 1.840 58.135 56.287 0.014 0.000 0.933 199 K CB -0.574 31.932 32.500 0.010 0.000 0.717 199 K HN 0.235 nan 8.250 nan 0.000 0.442 200 S N 0.753 116.461 115.700 0.013 0.000 2.368 200 S HA -0.108 4.362 4.470 0.000 0.000 0.224 200 S C 2.174 176.786 174.600 0.020 0.000 1.029 200 S CA 1.105 59.313 58.200 0.015 0.000 0.988 200 S CB -0.615 62.591 63.200 0.010 0.000 0.838 200 S HN 0.021 nan 8.310 nan 0.000 0.462 201 V N 3.102 123.029 119.914 0.021 0.000 2.255 201 V HA -0.189 3.931 4.120 0.000 0.000 0.247 201 V C 3.292 179.415 176.094 0.048 0.000 1.051 201 V CA 2.274 64.593 62.300 0.031 0.000 1.018 201 V CB -1.818 30.022 31.823 0.028 0.000 0.641 201 V HN 0.891 nan 8.190 nan 0.000 0.445 202 T N -2.146 112.432 114.554 0.040 0.000 2.746 202 T HA -0.210 4.140 4.350 0.000 0.000 0.267 202 T C 1.953 176.673 174.700 0.035 0.000 1.039 202 T CA 1.966 64.092 62.100 0.042 0.000 1.142 202 T CB -0.587 68.300 68.868 0.031 0.000 0.866 202 T HN 0.409 nan 8.240 nan 0.000 0.444 203 S N 1.904 117.619 115.700 0.025 0.000 2.382 203 S HA 0.092 4.562 4.470 0.000 0.000 0.228 203 S C 2.633 177.245 174.600 0.020 0.000 1.027 203 S CA 1.016 59.226 58.200 0.016 0.000 0.991 203 S CB -0.891 62.316 63.200 0.012 0.000 0.823 203 S HN 0.805 nan 8.310 nan 0.000 0.469 204 A N 1.950 124.792 122.820 0.038 0.000 1.877 204 A HA -0.056 4.264 4.320 0.000 0.000 0.216 204 A C 2.019 179.649 177.584 0.076 0.000 1.186 204 A CA 1.176 53.246 52.037 0.055 0.000 0.620 204 A CB -0.619 18.419 19.000 0.062 0.000 0.822 204 A HN 0.397 nan 8.150 nan 0.000 0.443 205 I N -0.093 120.540 120.570 0.106 0.000 2.226 205 I HA -0.167 4.003 4.170 0.000 0.000 0.245 205 I C 2.751 178.864 176.117 -0.007 0.000 1.100 205 I CA 1.878 63.263 61.300 0.142 0.000 1.374 205 I CB -1.413 36.704 38.000 0.196 0.000 1.057 205 I HN 0.417 nan 8.210 nan 0.000 0.413 206 S N 0.926 116.617 115.700 -0.015 0.000 2.359 206 S HA -0.192 4.278 4.470 0.000 0.000 0.224 206 S C 2.054 176.582 174.600 -0.119 0.000 1.035 206 S CA 1.342 59.504 58.200 -0.064 0.000 1.018 206 S CB -0.348 62.835 63.200 -0.029 0.000 0.876 206 S HN 0.333 nan 8.310 nan 0.000 0.448 207 L N 1.456 122.627 121.223 -0.087 0.000 2.046 207 L HA 0.112 4.452 4.340 0.000 0.000 0.208 207 L C 2.162 178.931 176.870 -0.168 0.000 1.077 207 L CA 1.589 56.368 54.840 -0.101 0.000 0.747 207 L CB -0.633 41.396 42.059 -0.050 0.000 0.896 207 L HN 0.384 nan 8.230 nan 0.000 0.432 208 L N -0.783 120.328 121.223 -0.188 0.000 2.083 208 L HA -0.181 4.160 4.340 0.000 0.000 0.209 208 L C 2.587 178.965 176.870 -0.820 0.000 1.083 208 L CA 1.182 55.839 54.840 -0.304 0.000 0.752 208 L CB -0.772 41.243 42.059 -0.074 0.000 0.899 208 L HN 0.374 nan 8.230 nan 0.000 0.433 209 A N -0.286 121.946 122.820 -0.980 0.000 2.015 209 A HA -0.167 4.153 4.320 0.000 0.000 0.219 209 A C 2.199 179.505 177.584 -0.464 0.000 1.163 209 A CA 1.312 52.707 52.037 -1.071 0.000 0.646 209 A CB -0.217 18.433 19.000 -0.583 0.000 0.806 209 A HN 0.327 nan 8.150 nan 0.000 0.448 210 K N -0.191 120.023 120.400 -0.309 0.000 2.400 210 K HA 0.280 4.600 4.320 0.000 0.000 0.194 210 K C 0.676 177.176 176.600 -0.167 0.000 1.033 210 K CA 0.290 56.468 56.287 -0.182 0.000 1.021 210 K CB -0.010 32.410 32.500 -0.133 0.000 0.808 210 K HN 0.417 nan 8.250 nan 0.000 0.505 211 A N 1.783 124.481 122.820 -0.203 0.000 2.477 211 A HA 0.002 4.322 4.320 0.000 0.000 0.246 211 A C 0.617 178.104 177.584 -0.162 0.000 1.078 211 A CA -0.070 51.859 52.037 -0.179 0.000 0.770 211 A CB 0.265 19.162 19.000 -0.172 0.000 1.011 211 A HN 0.246 nan 8.150 nan 0.000 0.494 212 E N 1.336 121.419 120.200 -0.195 0.000 2.170 212 E HA -0.041 4.309 4.350 0.000 0.000 0.191 212 E C 0.125 176.510 176.600 -0.359 0.000 0.981 212 E CA 0.743 57.029 56.400 -0.190 0.000 0.830 212 E CB 0.133 29.732 29.700 -0.169 0.000 0.775 212 E HN 0.669 nan 8.360 nan 0.000 0.470 213 R N 1.093 121.212 120.500 -0.635 0.000 2.655 213 R HA 0.209 4.550 4.340 0.000 0.000 0.261 213 R C -2.668 173.024 176.300 -1.013 0.000 1.624 213 R CA -1.326 53.851 56.100 -1.538 0.000 1.655 213 R CB 1.315 30.468 30.300 -1.913 0.000 1.356 213 R HN 0.045 nan 8.270 nan 0.000 0.684 214 P HA 0.167 nan 4.420 nan 0.000 0.278 214 P C -0.900 176.577 177.300 0.295 0.000 1.238 214 P CA -0.476 62.627 63.100 0.005 0.000 0.794 214 P CB 1.433 33.215 31.700 0.136 0.000 0.955 215 L N 3.184 124.555 121.223 0.247 0.000 2.464 215 L HA 0.505 4.845 4.340 0.000 0.000 0.266 215 L C -1.045 175.981 176.870 0.260 0.000 0.965 215 L CA -0.778 54.247 54.840 0.308 0.000 0.833 215 L CB 1.638 43.864 42.059 0.278 0.000 1.296 215 L HN 0.238 nan 8.230 nan 0.000 0.405 216 I N 5.332 126.073 120.570 0.286 0.000 2.385 216 I HA 0.434 4.604 4.170 0.000 0.000 0.294 216 I C -0.496 175.774 176.117 0.255 0.000 0.988 216 I CA -0.365 61.095 61.300 0.268 0.000 1.265 216 I CB 1.457 39.626 38.000 0.282 0.000 1.388 216 I HN 0.478 nan 8.210 nan 0.000 0.480 217 I N 7.020 127.723 120.570 0.222 0.000 2.389 217 I HA 0.340 4.510 4.170 0.000 0.000 0.288 217 I C -0.678 175.535 176.117 0.161 0.000 0.999 217 I CA -0.569 60.849 61.300 0.198 0.000 1.129 217 I CB 1.420 39.545 38.000 0.208 0.000 1.288 217 I HN 0.284 nan 8.210 nan 0.000 0.444 218 L N 6.184 127.504 121.223 0.162 0.000 2.265 218 L HA 0.595 4.935 4.340 0.000 0.000 0.289 218 L C 0.694 177.623 176.870 0.098 0.000 1.033 218 L CA -0.296 54.613 54.840 0.116 0.000 0.814 218 L CB 1.216 43.339 42.059 0.107 0.000 1.203 218 L HN 0.681 nan 8.230 nan 0.000 0.423 219 G N 1.691 110.540 108.800 0.081 0.000 2.642 219 G HA2 0.308 4.268 3.960 0.000 0.000 0.291 219 G HA3 0.308 4.268 3.960 0.000 0.000 0.291 219 G C 0.454 175.416 174.900 0.104 0.000 1.345 219 G CA -0.514 44.627 45.100 0.068 0.000 1.043 219 G HN 0.603 nan 8.290 nan 0.000 0.528 220 K N -0.464 119.999 120.400 0.105 0.000 2.152 220 K HA -0.091 4.229 4.320 0.000 0.000 0.206 220 K C 2.522 179.298 176.600 0.294 0.000 1.048 220 K CA 1.175 57.590 56.287 0.213 0.000 0.933 220 K CB -0.256 32.338 32.500 0.156 0.000 0.721 220 K HN 0.466 nan 8.250 nan 0.000 0.447 221 G N 1.455 110.361 108.800 0.177 0.000 2.418 221 G HA2 -0.267 3.694 3.960 0.000 0.000 0.217 221 G HA3 -0.267 3.694 3.960 0.000 0.000 0.217 221 G C 1.646 176.657 174.900 0.186 0.000 1.158 221 G CA 0.977 46.184 45.100 0.177 0.000 0.771 221 G HN 0.353 nan 8.290 nan 0.000 0.545 222 A N 1.193 124.090 122.820 0.129 0.000 1.902 222 A HA 0.262 4.582 4.320 0.000 0.000 0.217 222 A C 2.831 180.466 177.584 0.085 0.000 1.181 222 A CA 2.298 54.384 52.037 0.082 0.000 0.623 222 A CB -0.829 18.202 19.000 0.052 0.000 0.818 222 A HN 0.773 nan 8.150 nan 0.000 0.443 223 A N -1.445 121.463 122.820 0.147 0.000 1.877 223 A HA -0.140 4.180 4.320 0.000 0.000 0.216 223 A C 2.167 179.768 177.584 0.029 0.000 1.186 223 A CA 1.700 53.812 52.037 0.124 0.000 0.620 223 A CB -0.941 18.236 19.000 0.295 0.000 0.822 223 A HN 0.746 nan 8.150 nan 0.000 0.443 224 Y N 1.980 122.305 120.300 0.041 0.000 2.207 224 Y HA -0.257 4.293 4.550 0.000 0.000 0.287 224 Y C 2.831 178.680 175.900 -0.085 0.000 1.156 224 Y CA 1.992 60.042 58.100 -0.082 0.000 1.182 224 Y CB -0.345 38.201 38.460 0.144 0.000 0.979 224 Y HN 0.444 nan 8.280 nan 0.000 0.521 225 S N -0.300 115.402 115.700 0.003 0.000 2.440 225 S HA -0.284 4.186 4.470 0.000 0.000 0.238 225 S C 1.137 175.639 174.600 -0.162 0.000 1.010 225 S CA 1.237 59.400 58.200 -0.061 0.000 0.972 225 S CB -0.530 62.681 63.200 0.018 0.000 0.774 225 S HN 0.723 nan 8.310 nan 0.000 0.501 226 Q N -0.867 118.826 119.800 -0.179 0.000 2.481 226 Q HA -0.212 4.128 4.340 0.000 0.000 0.258 226 Q C 0.535 176.471 176.000 -0.106 0.000 0.961 226 Q CA 0.586 56.291 55.803 -0.163 0.000 1.121 226 Q CB -2.307 26.309 28.738 -0.203 0.000 1.503 226 Q HN 0.853 nan 8.270 nan 0.000 0.544 227 A N 0.490 123.261 122.820 -0.081 0.000 2.840 227 A HA 0.077 4.397 4.320 0.000 0.000 0.269 227 A C 0.987 178.533 177.584 -0.063 0.000 1.439 227 A CA 0.050 52.049 52.037 -0.063 0.000 1.083 227 A CB 0.070 19.038 19.000 -0.054 0.000 1.019 227 A HN 0.263 nan 8.150 nan 0.000 0.607 228 D N 0.592 120.952 120.400 -0.068 0.000 2.104 228 D HA -0.165 4.475 4.640 0.000 0.000 0.194 228 D C 1.427 177.691 176.300 -0.060 0.000 0.994 228 D CA 1.306 55.265 54.000 -0.069 0.000 0.830 228 D CB 0.060 40.821 40.800 -0.066 0.000 0.959 228 D HN 0.460 nan 8.370 nan 0.000 0.452 229 E N 0.646 120.819 120.200 -0.045 0.000 2.152 229 E HA -0.116 4.234 4.350 0.000 0.000 0.192 229 E C 2.212 178.801 176.600 -0.020 0.000 0.983 229 E CA 0.647 57.029 56.400 -0.030 0.000 0.818 229 E CB -0.162 29.524 29.700 -0.022 0.000 0.758 229 E HN 0.378 nan 8.360 nan 0.000 0.467 230 Q N 0.502 120.290 119.800 -0.020 0.000 2.079 230 Q HA -0.034 4.306 4.340 0.000 0.000 0.200 230 Q C 2.399 178.407 176.000 0.013 0.000 0.974 230 Q CA 0.860 56.663 55.803 0.000 0.000 0.840 230 Q CB -0.279 28.449 28.738 -0.016 0.000 0.898 230 Q HN 0.215 nan 8.270 nan 0.000 0.430 231 L N 0.136 121.339 121.223 -0.033 0.000 2.017 231 L HA -0.193 4.148 4.340 0.000 0.000 0.208 231 L C 2.641 179.481 176.870 -0.050 0.000 1.073 231 L CA 1.420 56.232 54.840 -0.047 0.000 0.745 231 L CB -0.381 41.617 42.059 -0.101 0.000 0.894 231 L HN 0.201 nan 8.230 nan 0.000 0.432 232 R N 0.300 120.747 120.500 -0.088 0.000 2.073 232 R HA -0.232 4.109 4.340 0.000 0.000 0.234 232 R C 2.245 178.523 176.300 -0.037 0.000 1.134 232 R CA 1.919 57.952 56.100 -0.111 0.000 0.952 232 R CB -0.197 30.053 30.300 -0.082 0.000 0.850 232 R HN 0.363 nan 8.270 nan 0.000 0.433 233 E N -0.629 119.575 120.200 0.007 0.000 2.077 233 E HA -0.226 4.124 4.350 0.000 0.000 0.193 233 E C 1.735 178.359 176.600 0.040 0.000 0.989 233 E CA 1.279 57.694 56.400 0.023 0.000 0.800 233 E CB -0.169 29.550 29.700 0.032 0.000 0.746 233 E HN 0.367 nan 8.360 nan 0.000 0.452 234 F N 1.003 120.916 119.950 -0.062 0.000 2.084 234 F HA -0.141 4.386 4.527 0.000 0.000 0.296 234 F C 2.036 177.797 175.800 -0.066 0.000 1.111 234 F CA 1.415 59.383 58.000 -0.054 0.000 1.224 234 F CB -0.133 38.848 39.000 -0.032 0.000 0.991 234 F HN -0.018 nan 8.300 nan 0.000 0.471 235 I N 0.259 120.883 120.570 0.089 0.000 2.163 235 I HA -0.302 3.868 4.170 0.000 0.000 0.243 235 I C 2.265 178.347 176.117 -0.059 0.000 1.085 235 I CA 1.804 63.105 61.300 0.002 0.000 1.347 235 I CB -0.489 37.453 38.000 -0.097 0.000 1.044 235 I HN 0.227 nan 8.210 nan 0.000 0.408 236 E N 0.098 120.270 120.200 -0.047 0.000 2.107 236 E HA -0.138 4.212 4.350 0.000 0.000 0.191 236 E C 2.332 178.883 176.600 -0.082 0.000 0.982 236 E CA 1.237 57.633 56.400 -0.006 0.000 0.809 236 E CB -0.005 29.722 29.700 0.044 0.000 0.756 236 E HN 0.370 nan 8.360 nan 0.000 0.459 237 S N 0.792 116.400 115.700 -0.155 0.000 2.353 237 S HA -0.158 4.313 4.470 0.000 0.000 0.222 237 S C 1.955 176.356 174.600 -0.331 0.000 1.035 237 S CA 1.307 59.374 58.200 -0.222 0.000 1.025 237 S CB -0.057 62.990 63.200 -0.254 0.000 0.902 237 S HN 0.358 nan 8.310 nan 0.000 0.440 238 A N 0.059 122.579 122.820 -0.500 0.000 2.308 238 A HA 0.213 4.533 4.320 0.000 0.000 0.217 238 A C 0.323 177.701 177.584 -0.342 0.000 1.216 238 A CA -0.038 51.583 52.037 -0.692 0.000 0.864 238 A CB -0.030 18.185 19.000 -1.308 0.000 0.902 238 A HN 0.296 nan 8.150 nan 0.000 0.499 239 Q N -0.664 119.036 119.800 -0.167 0.000 2.452 239 Q HA -0.189 4.151 4.340 0.000 0.000 0.318 239 Q C -0.644 175.396 176.000 0.068 0.000 1.386 239 Q CA 0.941 56.736 55.803 -0.013 0.000 0.872 239 Q CB -1.955 26.784 28.738 0.002 0.000 1.151 239 Q HN 0.761 nan 8.270 nan 0.000 0.417 240 I N 1.143 121.763 120.570 0.083 0.000 2.325 240 I HA 0.206 4.376 4.170 0.000 0.000 0.291 240 I C -1.830 174.446 176.117 0.264 0.000 1.019 240 I CA -2.069 59.353 61.300 0.204 0.000 1.302 240 I CB 0.933 39.070 38.000 0.228 0.000 1.401 240 I HN -0.132 nan 8.210 nan 0.000 0.485 241 P HA 0.052 nan 4.420 nan 0.000 0.266 241 P C -0.966 176.496 177.300 0.270 0.000 1.195 241 P CA 0.161 63.369 63.100 0.180 0.000 0.768 241 P CB 0.286 32.014 31.700 0.046 0.000 0.838 242 F N 1.200 121.189 119.950 0.064 0.000 2.588 242 F HA 0.692 5.219 4.527 0.000 0.000 0.314 242 F C -1.750 174.073 175.800 0.037 0.000 1.069 242 F CA -1.420 56.617 58.000 0.061 0.000 0.931 242 F CB 1.159 40.179 39.000 0.034 0.000 1.260 242 F HN -0.015 nan 8.300 nan 0.000 0.465 243 L N 4.389 125.666 121.223 0.090 0.000 2.298 243 L HA 0.494 4.835 4.340 0.000 0.000 0.284 243 L C -2.479 174.483 176.870 0.153 0.000 1.013 243 L CA -2.018 52.820 54.840 -0.004 0.000 0.824 243 L CB 2.283 44.345 42.059 0.004 0.000 1.221 243 L HN 0.455 nan 8.230 nan 0.000 0.418 244 P HA 0.233 nan 4.420 nan 0.000 0.287 244 P C -0.541 176.803 177.300 0.073 0.000 1.281 244 P CA -0.430 62.776 63.100 0.178 0.000 0.781 244 P CB 1.092 32.922 31.700 0.218 0.000 0.903 245 M N 1.544 121.182 119.600 0.064 0.000 2.157 245 M HA 0.043 4.523 4.480 0.000 0.000 0.304 245 M C 2.160 178.468 176.300 0.013 0.000 1.171 245 M CA -0.045 55.263 55.300 0.015 0.000 1.157 245 M CB 0.113 32.713 32.600 0.001 0.000 1.403 245 M HN 0.376 nan 8.290 nan 0.000 0.473 246 S N 0.945 116.634 115.700 -0.018 0.000 2.389 246 S HA -0.203 4.267 4.470 0.000 0.000 0.229 246 S C 1.441 176.047 174.600 0.010 0.000 1.048 246 S CA 1.990 60.181 58.200 -0.015 0.000 1.117 246 S CB -0.121 63.059 63.200 -0.033 0.000 1.020 246 S HN 0.678 nan 8.310 nan 0.000 0.430 247 M N 0.390 120.001 119.600 0.018 0.000 2.561 247 M HA 0.217 4.697 4.480 0.000 0.000 0.238 247 M C 1.614 178.001 176.300 0.145 0.000 1.131 247 M CA 0.447 55.778 55.300 0.051 0.000 1.046 247 M CB 0.064 32.629 32.600 -0.059 0.000 1.532 247 M HN 0.471 nan 8.290 nan 0.000 0.497 248 A N 0.154 123.040 122.820 0.110 0.000 2.267 248 A HA 0.128 4.448 4.320 0.000 0.000 0.213 248 A C 0.604 178.241 177.584 0.089 0.000 1.192 248 A CA -0.089 52.017 52.037 0.115 0.000 0.851 248 A CB -0.042 19.023 19.000 0.108 0.000 0.881 248 A HN 0.281 nan 8.150 nan 0.000 0.494 249 K N -0.338 120.103 120.400 0.069 0.000 2.524 249 K HA 0.301 4.621 4.320 0.000 0.000 0.279 249 K C 1.216 177.830 176.600 0.024 0.000 0.993 249 K CA 0.930 57.245 56.287 0.047 0.000 1.030 249 K CB 0.103 32.605 32.500 0.003 0.000 0.891 249 K HN 0.580 nan 8.250 nan 0.000 0.488 250 G N 2.282 111.094 108.800 0.020 0.000 2.213 250 G HA2 -0.290 3.671 3.960 0.000 0.000 0.236 250 G HA3 -0.290 3.671 3.960 0.000 0.000 0.236 250 G C 0.931 175.829 174.900 -0.003 0.000 0.991 250 G CA 0.222 45.318 45.100 -0.006 0.000 0.629 250 G HN 0.596 nan 8.290 nan 0.000 0.517 251 I N 0.082 120.647 120.570 -0.009 0.000 2.127 251 I HA -0.053 4.117 4.170 0.000 0.000 0.241 251 I C 1.189 177.254 176.117 -0.086 0.000 1.075 251 I CA 1.166 62.435 61.300 -0.052 0.000 1.334 251 I CB -0.239 37.719 38.000 -0.070 0.000 1.040 251 I HN 0.135 nan 8.210 nan 0.000 0.405 252 L N 1.077 122.220 121.223 -0.132 0.000 2.322 252 L HA 0.176 4.517 4.340 0.000 0.000 0.279 252 L C 0.411 177.329 176.870 0.080 0.000 1.036 252 L CA -0.530 54.251 54.840 -0.098 0.000 0.807 252 L CB 0.670 42.487 42.059 -0.402 0.000 1.226 252 L HN 0.146 nan 8.230 nan 0.000 0.433 253 E N 1.539 121.826 120.200 0.146 0.000 2.437 253 E HA -0.095 4.255 4.350 0.000 0.000 0.263 253 E C -0.426 176.287 176.600 0.189 0.000 1.030 253 E CA -0.092 56.400 56.400 0.153 0.000 0.934 253 E CB 0.630 30.451 29.700 0.201 0.000 0.943 253 E HN 0.513 nan 8.360 nan 0.000 0.444 254 D N 2.190 122.633 120.400 0.072 0.000 2.263 254 D HA -0.115 4.525 4.640 0.000 0.000 0.208 254 D C 1.496 177.847 176.300 0.084 0.000 0.971 254 D CA 1.953 55.993 54.000 0.067 0.000 0.867 254 D CB -0.163 40.609 40.800 -0.046 0.000 0.929 254 D HN 0.721 nan 8.370 nan 0.000 0.492 255 T N -2.108 112.510 114.554 0.106 0.000 3.148 255 T HA -0.097 4.253 4.350 0.000 0.000 0.253 255 T C 0.955 175.727 174.700 0.120 0.000 1.134 255 T CA -0.319 61.840 62.100 0.098 0.000 1.051 255 T CB -0.307 68.625 68.868 0.106 0.000 0.959 255 T HN 0.158 nan 8.240 nan 0.000 0.525 256 H N 3.022 122.162 119.070 0.117 0.000 3.064 256 H HA 0.044 4.601 4.556 0.000 0.000 0.329 256 H C -1.582 173.802 175.328 0.094 0.000 1.020 256 H CA -1.130 55.010 56.048 0.152 0.000 1.402 256 H CB 1.258 31.209 29.762 0.316 0.000 1.379 256 H HN 0.031 nan 8.280 nan 0.000 0.594 257 P HA -0.129 nan 4.420 nan 0.000 0.218 257 P C 1.460 178.831 177.300 0.118 0.000 1.146 257 P CA 1.113 64.192 63.100 -0.037 0.000 0.813 257 P CB 0.191 31.812 31.700 -0.132 0.000 0.778 258 L N -1.791 119.712 121.223 0.468 0.000 2.592 258 L HA 0.105 4.446 4.340 0.000 0.000 0.227 258 L C 1.093 177.908 176.870 -0.092 0.000 1.127 258 L CA -0.062 54.960 54.840 0.304 0.000 0.884 258 L CB -0.255 42.086 42.059 0.471 0.000 1.065 258 L HN -0.103 nan 8.230 nan 0.000 0.457 259 S N 0.579 116.092 115.700 -0.311 0.000 2.498 259 S HA 0.263 4.733 4.470 0.000 0.000 0.281 259 S C 0.992 175.311 174.600 -0.468 0.000 1.265 259 S CA -0.076 57.585 58.200 -0.900 0.000 1.071 259 S CB 1.151 63.997 63.200 -0.590 0.000 0.894 259 S HN 0.298 nan 8.310 nan 0.000 0.491 260 A N 4.752 127.290 122.820 -0.471 0.000 2.415 260 A HA 0.549 4.869 4.320 0.000 0.000 0.248 260 A C 1.921 179.387 177.584 -0.197 0.000 1.299 260 A CA 0.470 52.349 52.037 -0.263 0.000 0.899 260 A CB -0.690 18.186 19.000 -0.207 0.000 0.997 260 A HN 1.108 nan 8.150 nan 0.000 0.506 261 A N 0.192 122.882 122.820 -0.217 0.000 1.948 261 A HA 0.049 4.369 4.320 0.000 0.000 0.220 261 A C 2.177 179.709 177.584 -0.087 0.000 1.177 261 A CA 1.867 53.823 52.037 -0.135 0.000 0.636 261 A CB -0.567 18.361 19.000 -0.120 0.000 0.815 261 A HN 1.161 nan 8.150 nan 0.000 0.449 262 A N -1.674 121.096 122.820 -0.083 0.000 2.238 262 A HA 0.553 4.873 4.320 0.000 0.000 0.208 262 A C 1.248 178.809 177.584 -0.039 0.000 1.177 262 A CA 0.980 52.988 52.037 -0.048 0.000 0.804 262 A CB -0.403 18.573 19.000 -0.041 0.000 0.823 262 A HN 1.229 nan 8.150 nan 0.000 0.482 263 A N -0.584 122.204 122.820 -0.053 0.000 2.806 263 A HA 0.417 4.738 4.320 0.000 0.000 0.266 263 A C 1.244 178.815 177.584 -0.021 0.000 0.926 263 A CA -0.064 51.960 52.037 -0.021 0.000 1.068 263 A CB -0.293 18.693 19.000 -0.024 0.000 1.189 263 A HN 0.379 nan 8.150 nan 0.000 0.481 264 R N 0.076 120.548 120.500 -0.047 0.000 2.083 264 R HA -0.120 4.220 4.340 0.000 0.000 0.237 264 R C 1.674 177.912 176.300 -0.102 0.000 1.137 264 R CA 2.314 58.367 56.100 -0.079 0.000 0.951 264 R CB -0.093 30.160 30.300 -0.077 0.000 0.851 264 R HN 0.468 nan 8.270 nan 0.000 0.434 265 S N 0.362 116.020 115.700 -0.070 0.000 2.368 265 S HA -0.154 4.316 4.470 0.000 0.000 0.225 265 S C 1.468 176.004 174.600 -0.106 0.000 1.030 265 S CA 1.355 59.499 58.200 -0.093 0.000 0.999 265 S CB -0.434 62.742 63.200 -0.040 0.000 0.844 265 S HN 0.398 nan 8.310 nan 0.000 0.459 266 F N 2.588 122.421 119.950 -0.194 0.000 2.126 266 F HA -0.143 4.384 4.527 0.000 0.000 0.299 266 F C 2.316 178.034 175.800 -0.137 0.000 1.096 266 F CA 1.083 58.938 58.000 -0.241 0.000 1.255 266 F CB -0.693 38.021 39.000 -0.477 0.000 0.997 266 F HN 0.175 nan 8.300 nan 0.000 0.479 267 A N 0.674 123.453 122.820 -0.067 0.000 1.877 267 A HA -0.147 4.173 4.320 0.000 0.000 0.216 267 A C 2.277 179.763 177.584 -0.162 0.000 1.186 267 A CA 1.925 53.949 52.037 -0.022 0.000 0.620 267 A CB -1.216 17.776 19.000 -0.012 0.000 0.822 267 A HN 0.490 nan 8.150 nan 0.000 0.443 268 L N -0.897 120.110 121.223 -0.361 0.000 2.093 268 L HA -0.141 4.199 4.340 0.000 0.000 0.208 268 L C 2.995 179.548 176.870 -0.529 0.000 1.085 268 L CA 0.957 55.375 54.840 -0.702 0.000 0.755 268 L CB -0.573 40.817 42.059 -1.114 0.000 0.904 268 L HN 0.424 nan 8.230 nan 0.000 0.435 269 A N 0.217 122.801 122.820 -0.394 0.000 2.015 269 A HA -0.163 4.157 4.320 0.000 0.000 0.219 269 A C 1.790 179.200 177.584 -0.289 0.000 1.163 269 A CA 2.024 53.889 52.037 -0.286 0.000 0.646 269 A CB -0.451 18.394 19.000 -0.258 0.000 0.806 269 A HN 0.520 nan 8.150 nan 0.000 0.448 270 N N -1.214 117.260 118.700 -0.376 0.000 2.317 270 N HA 0.339 5.079 4.740 0.000 0.000 0.199 270 N C 0.490 175.781 175.510 -0.366 0.000 1.145 270 N CA 0.481 53.311 53.050 -0.366 0.000 0.882 270 N CB 0.171 38.309 38.487 -0.582 0.000 1.113 270 N HN 0.366 nan 8.380 nan 0.000 0.486 271 A N 1.263 123.919 122.820 -0.274 0.000 2.531 271 A HA 0.033 4.353 4.320 0.000 0.000 0.236 271 A C 0.671 178.059 177.584 -0.328 0.000 1.062 271 A CA 0.324 52.139 52.037 -0.370 0.000 0.760 271 A CB 0.156 19.096 19.000 -0.099 0.000 0.995 271 A HN 0.393 nan 8.150 nan 0.000 0.501 272 D N 0.668 120.838 120.400 -0.384 0.000 2.338 272 D HA 0.090 4.730 4.640 0.000 0.000 0.208 272 D C 0.037 176.194 176.300 -0.238 0.000 0.997 272 D CA 0.464 54.298 54.000 -0.275 0.000 0.880 272 D CB -0.079 40.563 40.800 -0.264 0.000 0.980 272 D HN 0.184 nan 8.370 nan 0.000 0.509 273 V N 1.224 121.005 119.914 -0.220 0.000 2.525 273 V HA 0.425 4.545 4.120 0.000 0.000 0.299 273 V C -0.709 175.333 176.094 -0.087 0.000 1.034 273 V CA -0.914 61.288 62.300 -0.162 0.000 0.863 273 V CB 2.464 34.217 31.823 -0.116 0.000 0.999 273 V HN -0.061 nan 8.190 nan 0.000 0.423 274 V N 5.873 125.733 119.914 -0.090 0.000 2.487 274 V HA 0.497 4.617 4.120 0.000 0.000 0.298 274 V C -0.178 176.029 176.094 0.188 0.000 1.028 274 V CA -0.453 61.895 62.300 0.081 0.000 0.860 274 V CB 1.847 33.771 31.823 0.168 0.000 0.991 274 V HN 0.921 nan 8.190 nan 0.000 0.427 275 M N 6.635 126.361 119.600 0.210 0.000 2.047 275 M HA 0.536 5.016 4.480 0.000 0.000 0.342 275 M C -1.428 174.991 176.300 0.198 0.000 1.058 275 M CA -0.437 54.980 55.300 0.195 0.000 0.991 275 M CB 0.525 33.234 32.600 0.181 0.000 1.474 275 M HN 0.531 nan 8.290 nan 0.000 0.419 276 L N 5.781 127.123 121.223 0.198 0.000 2.313 276 L HA 0.390 4.730 4.340 0.000 0.000 0.282 276 L C -0.704 176.217 176.870 0.084 0.000 1.092 276 L CA -0.729 54.201 54.840 0.150 0.000 0.831 276 L CB 1.001 43.129 42.059 0.116 0.000 1.159 276 L HN 0.442 nan 8.230 nan 0.000 0.442 277 V N 2.633 122.590 119.914 0.072 0.000 2.304 277 V HA 0.362 4.482 4.120 0.000 0.000 0.278 277 V C 0.845 176.964 176.094 0.041 0.000 1.018 277 V CA -0.370 61.952 62.300 0.036 0.000 0.814 277 V CB 0.959 32.792 31.823 0.017 0.000 1.021 277 V HN 1.034 nan 8.190 nan 0.000 0.440 278 G N 4.097 112.915 108.800 0.030 0.000 2.366 278 G HA2 0.041 4.002 3.960 0.000 0.000 0.299 278 G HA3 0.041 4.002 3.960 0.000 0.000 0.299 278 G C 0.146 175.065 174.900 0.031 0.000 1.020 278 G CA 0.426 45.548 45.100 0.036 0.000 1.026 278 G HN 1.641 nan 8.290 nan 0.000 0.512 279 A N 0.136 122.965 122.820 0.016 0.000 2.414 279 A HA 0.799 5.119 4.320 0.000 0.000 0.286 279 A C 0.230 177.795 177.584 -0.033 0.000 1.073 279 A CA -0.643 51.396 52.037 0.004 0.000 0.727 279 A CB 1.067 20.091 19.000 0.042 0.000 1.215 279 A HN 0.481 nan 8.150 nan 0.000 0.430 280 R N 1.493 121.954 120.500 -0.065 0.000 2.490 280 R HA 0.349 4.689 4.340 0.000 0.000 0.278 280 R C -0.236 175.988 176.300 -0.127 0.000 1.069 280 R CA -0.460 55.582 56.100 -0.096 0.000 1.080 280 R CB 0.884 31.131 30.300 -0.090 0.000 1.030 280 R HN 0.695 nan 8.270 nan 0.000 0.491 281 L N 4.566 125.681 121.223 -0.180 0.000 2.650 281 L HA -0.005 4.335 4.340 0.000 0.000 0.239 281 L C 0.261 177.023 176.870 -0.180 0.000 1.412 281 L CA -0.374 54.324 54.840 -0.238 0.000 1.219 281 L CB -1.413 40.407 42.059 -0.399 0.000 1.534 281 L HN 0.659 nan 8.230 nan 0.000 0.430 282 N N -0.895 117.691 118.700 -0.191 0.000 2.514 282 N HA 0.007 4.747 4.740 0.000 0.000 0.299 282 N C 1.117 176.298 175.510 -0.549 0.000 1.292 282 N CA -0.627 52.296 53.050 -0.212 0.000 0.963 282 N CB -0.104 38.361 38.487 -0.038 0.000 1.124 282 N HN 0.280 nan 8.380 nan 0.000 0.580 283 W N -0.696 120.263 121.300 -0.567 0.000 2.364 283 W HA -0.080 4.580 4.660 0.000 0.000 0.281 283 W C 0.857 177.257 176.519 -0.197 0.000 1.219 283 W CA 0.436 57.507 57.345 -0.456 0.000 1.220 283 W CB -1.184 28.220 29.460 -0.093 0.000 1.127 283 W HN 0.318 nan 8.180 nan 0.000 0.556 284 L N 0.825 121.425 121.223 -1.038 0.000 2.265 284 L HA -0.103 4.238 4.340 0.000 0.000 0.215 284 L C 2.054 178.713 176.870 -0.352 0.000 1.117 284 L CA 0.978 55.267 54.840 -0.918 0.000 0.782 284 L CB -0.473 41.073 42.059 -0.854 0.000 0.914 284 L HN -0.035 nan 8.230 nan 0.000 0.441 285 L N -0.528 120.572 121.223 -0.206 0.000 2.965 285 L HA 0.324 4.664 4.340 0.000 0.000 0.254 285 L C 1.171 178.165 176.870 0.206 0.000 1.220 285 L CA -0.174 54.725 54.840 0.099 0.000 1.023 285 L CB 0.188 42.358 42.059 0.186 0.000 1.355 285 L HN 0.192 nan 8.230 nan 0.000 0.545 286 A N 0.075 122.915 122.820 0.033 0.000 2.798 286 A HA -0.297 4.023 4.320 0.000 0.000 0.282 286 A C 0.805 178.439 177.584 0.083 0.000 1.464 286 A CA 1.226 53.334 52.037 0.118 0.000 0.844 286 A CB -2.105 17.069 19.000 0.290 0.000 1.006 286 A HN 0.782 nan 8.150 nan 0.000 0.577 287 H N -3.574 115.491 119.070 -0.009 0.000 2.958 287 H HA -0.217 4.339 4.556 0.000 0.000 0.274 287 H C 1.766 176.881 175.328 -0.354 0.000 1.184 287 H CA 1.730 57.696 56.048 -0.137 0.000 1.143 287 H CB -1.823 27.905 29.762 -0.058 0.000 1.297 287 H HN 2.390 nan 8.280 nan 0.000 0.356 288 G N -0.217 108.211 108.800 -0.620 0.000 2.203 288 G HA2 -0.388 3.572 3.960 0.000 0.000 0.263 288 G HA3 -0.388 3.572 3.960 0.000 0.000 0.263 288 G C 0.914 175.397 174.900 -0.696 0.000 1.012 288 G CA 1.497 45.778 45.100 -1.364 0.000 0.749 288 G HN 0.584 nan 8.290 nan 0.000 0.512 289 K N -0.445 119.829 120.400 -0.209 0.000 3.233 289 K HA 0.259 4.580 4.320 0.000 0.000 0.241 289 K C 1.154 177.907 176.600 0.255 0.000 1.172 289 K CA -0.201 56.121 56.287 0.058 0.000 1.272 289 K CB 0.264 32.803 32.500 0.063 0.000 1.914 289 K HN 0.148 nan 8.250 nan 0.000 0.454 290 K N 0.777 121.324 120.400 0.246 0.000 2.472 290 K HA -0.038 4.283 4.320 0.000 0.000 0.280 290 K C 0.311 177.100 176.600 0.315 0.000 1.028 290 K CA 1.129 57.555 56.287 0.232 0.000 1.045 290 K CB 0.195 32.800 32.500 0.176 0.000 0.902 290 K HN 0.623 nan 8.250 nan 0.000 0.478 291 G N 3.315 112.237 108.800 0.204 0.000 2.176 291 G HA2 -0.233 3.728 3.960 0.000 0.000 0.253 291 G HA3 -0.233 3.728 3.960 0.000 0.000 0.253 291 G C -0.728 174.176 174.900 0.006 0.000 0.979 291 G CA 0.101 45.250 45.100 0.082 0.000 0.641 291 G HN 0.618 nan 8.290 nan 0.000 0.530 292 W N 0.726 122.036 121.300 0.017 0.000 2.578 292 W HA 0.807 5.467 4.660 0.001 0.000 0.346 292 W C 0.625 177.131 176.519 -0.023 0.000 1.075 292 W CA -0.395 56.954 57.345 0.007 0.000 1.233 292 W CB 1.158 30.655 29.460 0.063 0.000 1.358 292 W HN 0.524 nan 8.180 nan 0.000 0.574 293 A N 1.337 124.254 122.820 0.162 0.000 2.555 293 A HA 0.382 4.702 4.320 0.000 0.000 0.233 293 A C 1.325 178.966 177.584 0.096 0.000 1.060 293 A CA 0.597 52.671 52.037 0.062 0.000 0.759 293 A CB 0.084 19.070 19.000 -0.023 0.000 0.995 293 A HN 1.057 nan 8.150 nan 0.000 0.506 294 A N 1.170 124.019 122.820 0.047 0.000 2.019 294 A HA -0.020 4.300 4.320 0.000 0.000 0.219 294 A C 0.918 178.520 177.584 0.029 0.000 1.164 294 A CA 1.753 53.817 52.037 0.045 0.000 0.644 294 A CB -0.247 18.768 19.000 0.024 0.000 0.805 294 A HN 0.891 nan 8.150 nan 0.000 0.449 295 D N -1.440 118.961 120.400 0.001 0.000 2.819 295 D HA 0.111 4.751 4.640 0.000 0.000 0.326 295 D C -0.461 175.795 176.300 -0.074 0.000 1.408 295 D CA -0.202 53.783 54.000 -0.024 0.000 0.811 295 D CB -1.359 39.422 40.800 -0.032 0.000 1.148 295 D HN 0.019 nan 8.370 nan 0.000 0.457 296 T N 1.043 115.539 114.554 -0.096 0.000 2.923 296 T HA 0.009 4.359 4.350 0.000 0.000 0.304 296 T C 0.344 174.829 174.700 -0.360 0.000 1.044 296 T CA 0.370 62.312 62.100 -0.264 0.000 1.141 296 T CB 0.906 69.550 68.868 -0.373 0.000 1.023 296 T HN 0.167 nan 8.240 nan 0.000 0.533 297 Q N 1.308 120.891 119.800 -0.363 0.000 2.282 297 Q HA 0.494 4.834 4.340 0.000 0.000 0.260 297 Q C -1.054 174.735 176.000 -0.352 0.000 0.964 297 Q CA -0.505 55.147 55.803 -0.251 0.000 0.880 297 Q CB 1.355 30.019 28.738 -0.122 0.000 1.286 297 Q HN 0.540 nan 8.270 nan 0.000 0.445 298 F N 1.822 121.771 119.950 -0.002 0.000 2.469 298 F HA 0.484 5.011 4.527 0.000 0.000 0.332 298 F C 0.031 175.836 175.800 0.007 0.000 1.103 298 F CA -0.687 57.318 58.000 0.007 0.000 0.979 298 F CB 1.063 40.048 39.000 -0.026 0.000 1.137 298 F HN 0.317 nan 8.300 nan 0.000 0.463 299 I N 2.550 123.246 120.570 0.210 0.000 2.359 299 I HA 0.352 4.522 4.170 0.000 0.000 0.294 299 I C -0.625 175.579 176.117 0.145 0.000 0.987 299 I CA -0.533 60.849 61.300 0.138 0.000 1.225 299 I CB 1.739 39.801 38.000 0.104 0.000 1.366 299 I HN 0.540 nan 8.210 nan 0.000 0.466 300 Q N 6.182 126.032 119.800 0.083 0.000 2.303 300 Q HA 0.435 4.775 4.340 0.000 0.000 0.267 300 Q C -1.796 174.215 176.000 0.019 0.000 1.011 300 Q CA -0.836 54.996 55.803 0.048 0.000 0.740 300 Q CB 1.537 30.278 28.738 0.005 0.000 1.250 300 Q HN 0.507 nan 8.270 nan 0.000 0.458 301 L N 4.217 125.448 121.223 0.013 0.000 2.283 301 L HA 0.446 4.786 4.340 0.000 0.000 0.287 301 L C -0.350 176.519 176.870 -0.002 0.000 1.073 301 L CA 0.597 55.434 54.840 -0.005 0.000 0.822 301 L CB 0.960 43.005 42.059 -0.024 0.000 1.186 301 L HN 0.581 nan 8.230 nan 0.000 0.436 302 D N 1.911 122.308 120.400 -0.006 0.000 2.753 302 D HA 0.151 4.791 4.640 0.000 0.000 0.224 302 D C 0.488 176.785 176.300 -0.005 0.000 1.213 302 D CA -0.518 53.478 54.000 -0.007 0.000 0.833 302 D CB 2.600 43.388 40.800 -0.020 0.000 1.607 302 D HN 0.307 nan 8.370 nan 0.000 0.463 303 I N 1.891 122.461 120.570 -0.000 0.000 2.928 303 I HA -0.002 4.168 4.170 0.000 0.000 0.266 303 I C 0.367 176.480 176.117 -0.006 0.000 1.234 303 I CA 0.995 62.297 61.300 0.003 0.000 1.483 303 I CB -0.023 37.986 38.000 0.015 0.000 1.097 303 I HN 0.247 nan 8.210 nan 0.000 0.455 304 E N 1.854 122.045 120.200 -0.016 0.000 2.035 304 E HA 0.278 4.628 4.350 0.000 0.000 0.271 304 E C -1.793 174.793 176.600 -0.024 0.000 0.953 304 E CA -2.848 53.539 56.400 -0.022 0.000 0.777 304 E CB 0.876 30.557 29.700 -0.033 0.000 1.104 304 E HN 0.115 nan 8.360 nan 0.000 0.408 305 P HA -0.192 nan 4.420 nan 0.000 0.222 305 P C 0.641 177.926 177.300 -0.025 0.000 1.147 305 P CA 1.056 64.144 63.100 -0.019 0.000 0.790 305 P CB 0.413 32.105 31.700 -0.014 0.000 0.780 306 Q N -0.311 119.473 119.800 -0.027 0.000 2.364 306 Q HA -0.169 4.171 4.340 0.000 0.000 0.209 306 Q C 2.006 177.983 176.000 -0.039 0.000 0.977 306 Q CA 0.992 56.776 55.803 -0.031 0.000 0.885 306 Q CB -0.236 28.484 28.738 -0.031 0.000 0.941 306 Q HN 0.231 nan 8.270 nan 0.000 0.464 307 E N 0.274 120.448 120.200 -0.043 0.000 2.299 307 E HA -0.046 4.305 4.350 0.000 0.000 0.193 307 E C 0.115 176.677 176.600 -0.064 0.000 0.998 307 E CA 0.115 56.483 56.400 -0.054 0.000 0.851 307 E CB 0.300 29.966 29.700 -0.057 0.000 0.795 307 E HN 0.085 nan 8.360 nan 0.000 0.492 308 I N 2.394 122.931 120.570 -0.055 0.000 2.618 308 I HA -0.039 4.131 4.170 0.000 0.000 0.284 308 I C 0.118 176.196 176.117 -0.065 0.000 1.146 308 I CA 0.635 61.898 61.300 -0.060 0.000 1.425 308 I CB 0.061 38.038 38.000 -0.040 0.000 1.383 308 I HN 0.161 nan 8.210 nan 0.000 0.562 309 D N 2.921 123.270 120.400 -0.085 0.000 3.041 309 D HA -0.172 4.468 4.640 0.000 0.000 0.220 309 D C 1.510 177.762 176.300 -0.080 0.000 1.157 309 D CA 1.241 55.193 54.000 -0.081 0.000 0.876 309 D CB -0.968 39.801 40.800 -0.052 0.000 1.107 309 D HN 0.754 nan 8.370 nan 0.000 0.422 310 S N -1.188 114.458 115.700 -0.090 0.000 2.402 310 S HA -0.093 4.377 4.470 0.000 0.000 0.229 310 S C 1.522 176.076 174.600 -0.076 0.000 1.021 310 S CA 1.470 59.627 58.200 -0.072 0.000 0.974 310 S CB 0.231 63.393 63.200 -0.063 0.000 0.800 310 S HN 0.387 nan 8.310 nan 0.000 0.484 311 N N -0.363 118.269 118.700 -0.113 0.000 3.013 311 N HA 0.301 5.042 4.740 0.000 0.000 0.250 311 N C -0.348 175.075 175.510 -0.145 0.000 0.997 311 N CA -0.088 52.894 53.050 -0.113 0.000 1.052 311 N CB 0.601 39.029 38.487 -0.099 0.000 1.663 311 N HN 0.010 nan 8.380 nan 0.000 0.641 312 R N 0.942 121.304 120.500 -0.229 0.000 2.711 312 R HA 0.515 4.855 4.340 0.000 0.000 0.284 312 R C -2.711 173.507 176.300 -0.137 0.000 0.968 312 R CA -2.138 53.852 56.100 -0.183 0.000 0.924 312 R CB 0.418 30.572 30.300 -0.244 0.000 1.162 312 R HN 0.041 nan 8.270 nan 0.000 0.465 313 P HA 0.089 nan 4.420 nan 0.000 0.265 313 P C -0.307 177.014 177.300 0.035 0.000 1.193 313 P CA 0.114 63.208 63.100 -0.010 0.000 0.765 313 P CB 0.433 32.142 31.700 0.016 0.000 0.823 314 I N 2.597 123.176 120.570 0.015 0.000 2.330 314 I HA 0.192 4.362 4.170 0.000 0.000 0.289 314 I C 1.391 177.550 176.117 0.070 0.000 1.001 314 I CA -0.690 60.647 61.300 0.062 0.000 1.193 314 I CB 0.484 38.483 38.000 -0.003 0.000 1.345 314 I HN 0.400 nan 8.210 nan 0.000 0.461 315 A N 6.552 129.433 122.820 0.102 0.000 1.902 315 A HA -0.006 4.314 4.320 0.000 0.000 0.217 315 A C 0.950 178.559 177.584 0.041 0.000 1.181 315 A CA 1.308 53.379 52.037 0.056 0.000 0.623 315 A CB 0.062 19.088 19.000 0.043 0.000 0.818 315 A HN 0.472 nan 8.150 nan 0.000 0.443 316 V N 0.949 120.896 119.914 0.055 0.000 2.380 316 V HA 0.264 4.385 4.120 0.000 0.000 0.268 316 V C -2.928 173.190 176.094 0.039 0.000 1.008 316 V CA -1.641 60.683 62.300 0.039 0.000 0.823 316 V CB 1.068 32.913 31.823 0.036 0.000 1.053 316 V HN 0.134 nan 8.190 nan 0.000 0.446 317 P HA 0.176 nan 4.420 nan 0.000 0.268 317 P C -0.428 176.879 177.300 0.011 0.000 1.204 317 P CA 0.170 63.278 63.100 0.013 0.000 0.768 317 P CB 0.953 32.654 31.700 0.002 0.000 0.842 318 V N 4.748 124.666 119.914 0.007 0.000 2.320 318 V HA 0.139 4.259 4.120 0.000 0.000 0.268 318 V C -0.014 176.078 176.094 -0.004 0.000 1.021 318 V CA -0.594 61.706 62.300 0.001 0.000 0.813 318 V CB 1.409 33.230 31.823 -0.004 0.000 1.054 318 V HN 0.224 nan 8.190 nan 0.000 0.444 319 V N 3.689 123.601 119.914 -0.003 0.000 2.432 319 V HA 0.955 5.075 4.120 0.000 0.000 0.275 319 V C 0.817 176.910 176.094 -0.002 0.000 1.043 319 V CA 0.596 62.894 62.300 -0.004 0.000 0.925 319 V CB 0.882 32.702 31.823 -0.005 0.000 0.985 319 V HN 1.019 nan 8.190 nan 0.000 0.466 320 G N 4.017 112.816 108.800 -0.001 0.000 2.336 320 G HA2 0.314 4.274 3.960 0.000 0.000 0.300 320 G HA3 0.314 4.274 3.960 0.000 0.000 0.300 320 G C -1.343 173.562 174.900 0.007 0.000 1.375 320 G CA -0.479 44.622 45.100 0.003 0.000 0.885 320 G HN 0.923 nan 8.290 nan 0.000 0.599 321 D N -0.844 119.564 120.400 0.013 0.000 2.382 321 D HA 0.378 5.018 4.640 0.000 0.000 0.245 321 D C 1.467 177.775 176.300 0.013 0.000 1.120 321 D CA -0.583 53.432 54.000 0.024 0.000 0.890 321 D CB 1.180 42.000 40.800 0.034 0.000 1.201 321 D HN 0.346 nan 8.370 nan 0.000 0.433 322 I N 1.897 122.481 120.570 0.022 0.000 2.226 322 I HA -0.251 3.919 4.170 0.000 0.000 0.245 322 I C 2.506 178.611 176.117 -0.021 0.000 1.100 322 I CA 1.400 62.700 61.300 0.001 0.000 1.374 322 I CB -0.380 37.631 38.000 0.019 0.000 1.057 322 I HN 0.705 nan 8.210 nan 0.000 0.413 323 A N 0.081 122.892 122.820 -0.014 0.000 1.892 323 A HA -0.247 4.073 4.320 0.000 0.000 0.218 323 A C 2.484 180.052 177.584 -0.026 0.000 1.188 323 A CA 2.482 54.502 52.037 -0.028 0.000 0.631 323 A CB -0.867 18.116 19.000 -0.028 0.000 0.822 323 A HN 0.403 nan 8.150 nan 0.000 0.447 324 S N -0.129 115.561 115.700 -0.016 0.000 2.368 324 S HA -0.113 4.357 4.470 0.000 0.000 0.225 324 S C 2.313 176.900 174.600 -0.022 0.000 1.030 324 S CA 1.401 59.593 58.200 -0.014 0.000 0.999 324 S CB -0.332 62.865 63.200 -0.005 0.000 0.844 324 S HN 0.634 nan 8.310 nan 0.000 0.459 325 S N 1.339 117.022 115.700 -0.029 0.000 2.368 325 S HA -0.014 4.456 4.470 0.000 0.000 0.225 325 S C 1.918 176.471 174.600 -0.078 0.000 1.030 325 S CA 1.073 59.247 58.200 -0.045 0.000 0.999 325 S CB -0.270 62.902 63.200 -0.046 0.000 0.844 325 S HN 0.332 nan 8.310 nan 0.000 0.459 326 M N 1.339 120.882 119.600 -0.095 0.000 2.229 326 M HA -0.053 4.427 4.480 0.000 0.000 0.264 326 M C 2.274 178.530 176.300 -0.073 0.000 1.063 326 M CA 1.157 56.373 55.300 -0.140 0.000 1.114 326 M CB -1.381 31.139 32.600 -0.133 0.000 1.387 326 M HN 0.446 nan 8.290 nan 0.000 0.420 327 Q N -0.015 119.763 119.800 -0.036 0.000 2.061 327 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 327 Q C 1.930 177.935 176.000 0.008 0.000 0.984 327 Q CA 2.104 57.903 55.803 -0.007 0.000 0.846 327 Q CB -0.321 28.413 28.738 -0.006 0.000 0.902 327 Q HN 0.520 nan 8.270 nan 0.000 0.421 328 G N 0.877 109.675 108.800 -0.002 0.000 2.421 328 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 328 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 328 G C 1.449 176.370 174.900 0.034 0.000 1.171 328 G CA 0.868 45.977 45.100 0.014 0.000 0.775 328 G HN 0.251 nan 8.290 nan 0.000 0.543 329 M N 0.146 119.746 119.600 -0.001 0.000 2.108 329 M HA 0.058 4.538 4.480 0.000 0.000 0.261 329 M C 2.619 179.050 176.300 0.218 0.000 1.066 329 M CA 0.927 56.246 55.300 0.032 0.000 1.107 329 M CB -1.105 31.338 32.600 -0.261 0.000 1.356 329 M HN 0.189 nan 8.290 nan 0.000 0.406 330 L N -0.250 121.079 121.223 0.177 0.000 2.017 330 L HA -0.205 4.136 4.340 0.000 0.000 0.208 330 L C 2.675 179.638 176.870 0.155 0.000 1.073 330 L CA 1.441 56.431 54.840 0.249 0.000 0.745 330 L CB -0.645 41.507 42.059 0.156 0.000 0.894 330 L HN 0.280 nan 8.230 nan 0.000 0.432 331 A N -0.287 122.593 122.820 0.100 0.000 1.908 331 A HA -0.296 4.024 4.320 0.000 0.000 0.218 331 A C 2.100 179.734 177.584 0.083 0.000 1.181 331 A CA 2.110 54.191 52.037 0.073 0.000 0.627 331 A CB -0.518 18.512 19.000 0.050 0.000 0.818 331 A HN 0.465 nan 8.150 nan 0.000 0.445 332 E N -0.482 119.781 120.200 0.105 0.000 2.106 332 E HA -0.135 4.215 4.350 0.000 0.000 0.192 332 E C 1.777 178.457 176.600 0.134 0.000 0.984 332 E CA 1.101 57.566 56.400 0.110 0.000 0.806 332 E CB -0.351 29.417 29.700 0.114 0.000 0.750 332 E HN 0.407 nan 8.360 nan 0.000 0.458 333 L N 0.680 122.012 121.223 0.183 0.000 2.042 333 L HA -0.133 4.207 4.340 0.000 0.000 0.210 333 L C 1.850 178.761 176.870 0.069 0.000 1.076 333 L CA 1.846 56.774 54.840 0.147 0.000 0.749 333 L CB -0.442 41.678 42.059 0.103 0.000 0.893 333 L HN -0.039 nan 8.230 nan 0.000 0.432 334 K N -0.543 119.893 120.400 0.060 0.000 2.103 334 K HA -0.131 4.189 4.320 0.000 0.000 0.207 334 K C 2.084 178.705 176.600 0.036 0.000 1.048 334 K CA 1.262 57.569 56.287 0.033 0.000 0.930 334 K CB -0.226 32.295 32.500 0.034 0.000 0.716 334 K HN 0.396 nan 8.250 nan 0.000 0.444 335 Q N -0.081 119.749 119.800 0.050 0.000 2.432 335 Q HA 0.084 4.424 4.340 0.000 0.000 0.205 335 Q C -0.187 175.844 176.000 0.053 0.000 0.945 335 Q CA 0.614 56.444 55.803 0.045 0.000 0.924 335 Q CB 0.457 29.222 28.738 0.045 0.000 1.016 335 Q HN 0.302 nan 8.270 nan 0.000 0.503 336 N N 1.043 119.786 118.700 0.072 0.000 2.651 336 N HA 0.039 4.779 4.740 0.000 0.000 0.277 336 N C -0.757 174.835 175.510 0.137 0.000 1.787 336 N CA 0.049 53.155 53.050 0.092 0.000 0.818 336 N CB 1.337 39.881 38.487 0.095 0.000 1.316 336 N HN 0.081 nan 8.380 nan 0.000 0.503 337 T N -0.398 114.209 114.554 0.088 0.000 2.932 337 T HA 0.437 4.787 4.350 0.000 0.000 0.312 337 T C 0.117 174.910 174.700 0.154 0.000 1.071 337 T CA -0.046 62.085 62.100 0.051 0.000 1.128 337 T CB 0.250 69.107 68.868 -0.018 0.000 0.984 337 T HN 0.271 nan 8.240 nan 0.000 0.549 338 F N -1.518 118.406 119.950 -0.044 0.000 2.685 338 F HA 0.758 5.285 4.527 0.000 0.000 0.315 338 F C -1.034 174.743 175.800 -0.039 0.000 1.126 338 F CA -1.175 56.806 58.000 -0.032 0.000 0.950 338 F CB 1.328 40.315 39.000 -0.023 0.000 1.360 338 F HN 0.569 nan 8.300 nan 0.000 0.469 339 T N 0.971 115.567 114.554 0.069 0.000 2.812 339 T HA 0.382 4.732 4.350 0.000 0.000 0.282 339 T C -0.596 174.225 174.700 0.202 0.000 0.990 339 T CA -0.559 61.525 62.100 -0.026 0.000 0.960 339 T CB 1.439 70.307 68.868 -0.000 0.000 0.948 339 T HN 0.797 nan 8.240 nan 0.000 0.438 340 T N 5.942 120.599 114.554 0.172 0.000 2.934 340 T HA 0.126 4.476 4.350 0.000 0.000 0.306 340 T C -2.191 172.644 174.700 0.225 0.000 1.042 340 T CA -0.466 61.810 62.100 0.292 0.000 1.145 340 T CB 0.054 69.094 68.868 0.286 0.000 0.982 340 T HN 0.295 nan 8.240 nan 0.000 0.544 341 P HA -0.005 nan 4.420 nan 0.000 0.258 341 P C 0.840 178.261 177.300 0.203 0.000 1.172 341 P CA -0.178 63.033 63.100 0.186 0.000 0.762 341 P CB 0.324 32.127 31.700 0.172 0.000 0.764 342 L N 6.648 127.952 121.223 0.135 0.000 2.081 342 L HA -0.206 4.134 4.340 0.000 0.000 0.212 342 L C 2.028 178.971 176.870 0.121 0.000 1.080 342 L CA 1.918 56.821 54.840 0.106 0.000 0.754 342 L CB -1.076 41.023 42.059 0.066 0.000 0.893 342 L HN 0.307 nan 8.230 nan 0.000 0.433 343 V N -2.732 117.268 119.914 0.143 0.000 2.332 343 V HA -0.322 3.798 4.120 0.000 0.000 0.248 343 V C 2.250 178.487 176.094 0.239 0.000 1.055 343 V CA 2.080 64.472 62.300 0.154 0.000 1.038 343 V CB -1.755 30.152 31.823 0.141 0.000 0.651 343 V HN 0.738 nan 8.190 nan 0.000 0.450 344 W N 1.462 122.805 121.300 0.072 0.000 2.355 344 W HA -0.179 4.481 4.660 0.000 0.000 0.309 344 W C 2.764 179.341 176.519 0.097 0.000 1.206 344 W CA 1.888 59.290 57.345 0.096 0.000 1.284 344 W CB -0.082 29.429 29.460 0.085 0.000 1.145 344 W HN 0.185 nan 8.180 nan 0.000 0.502 345 R N 0.198 120.695 120.500 -0.005 0.000 2.096 345 R HA -0.180 4.161 4.340 0.000 0.000 0.235 345 R C 1.779 177.997 176.300 -0.138 0.000 1.127 345 R CA 1.955 57.959 56.100 -0.159 0.000 0.968 345 R CB -0.571 29.712 30.300 -0.028 0.000 0.861 345 R HN 0.115 nan 8.270 nan 0.000 0.440 346 D N 0.647 121.019 120.400 -0.047 0.000 2.097 346 D HA -0.153 4.488 4.640 0.000 0.000 0.195 346 D C 1.754 178.003 176.300 -0.086 0.000 0.989 346 D CA 0.912 54.881 54.000 -0.051 0.000 0.827 346 D CB -0.195 40.600 40.800 -0.007 0.000 0.966 346 D HN 0.062 nan 8.370 nan 0.000 0.456 347 I N 0.831 121.372 120.570 -0.047 0.000 2.226 347 I HA -0.186 3.984 4.170 0.000 0.000 0.245 347 I C 2.173 178.187 176.117 -0.172 0.000 1.100 347 I CA 0.978 62.243 61.300 -0.058 0.000 1.374 347 I CB -0.363 37.720 38.000 0.139 0.000 1.057 347 I HN -0.037 nan 8.210 nan 0.000 0.413 348 L N 0.076 121.135 121.223 -0.274 0.000 2.012 348 L HA -0.276 4.064 4.340 0.000 0.000 0.210 348 L C 2.206 178.949 176.870 -0.212 0.000 1.073 348 L CA 2.149 56.800 54.840 -0.315 0.000 0.748 348 L CB -0.856 40.898 42.059 -0.509 0.000 0.891 348 L HN 0.346 nan 8.230 nan 0.000 0.431 349 N N -0.148 118.437 118.700 -0.192 0.000 2.166 349 N HA -0.174 4.566 4.740 0.000 0.000 0.186 349 N C 1.895 177.307 175.510 -0.162 0.000 1.019 349 N CA 0.960 53.920 53.050 -0.150 0.000 0.856 349 N CB -0.075 38.340 38.487 -0.121 0.000 0.993 349 N HN 0.258 nan 8.380 nan 0.000 0.426 350 I N 0.383 120.828 120.570 -0.209 0.000 2.127 350 I HA -0.301 3.869 4.170 0.000 0.000 0.241 350 I C 1.808 177.712 176.117 -0.356 0.000 1.075 350 I CA 1.470 62.598 61.300 -0.287 0.000 1.334 350 I CB -0.344 37.435 38.000 -0.368 0.000 1.040 350 I HN 0.231 nan 8.210 nan 0.000 0.405 351 H N 0.569 119.453 119.070 -0.310 0.000 2.353 351 H HA -0.142 4.415 4.556 0.000 0.000 0.300 351 H C 2.261 177.478 175.328 -0.186 0.000 1.090 351 H CA 1.474 57.346 56.048 -0.294 0.000 1.327 351 H CB -0.062 29.419 29.762 -0.469 0.000 1.383 351 H HN 0.185 nan 8.280 nan 0.000 0.508 352 K N 0.181 120.539 120.400 -0.070 0.000 2.032 352 K HA -0.187 4.134 4.320 0.000 0.000 0.209 352 K C 2.275 178.834 176.600 -0.068 0.000 1.048 352 K CA 1.321 57.566 56.287 -0.070 0.000 0.927 352 K CB 0.040 32.485 32.500 -0.091 0.000 0.712 352 K HN 0.211 nan 8.250 nan 0.000 0.441 353 Q N 0.887 120.632 119.800 -0.091 0.000 2.124 353 Q HA -0.187 4.154 4.340 0.000 0.000 0.202 353 Q C 2.072 178.028 176.000 -0.073 0.000 0.977 353 Q CA 1.570 57.324 55.803 -0.083 0.000 0.850 353 Q CB -0.048 28.633 28.738 -0.096 0.000 0.901 353 Q HN 0.454 nan 8.270 nan 0.000 0.429 354 Q N -0.094 119.652 119.800 -0.089 0.000 2.046 354 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 354 Q C 1.846 177.823 176.000 -0.038 0.000 0.975 354 Q CA 1.048 56.808 55.803 -0.072 0.000 0.836 354 Q CB -0.042 28.638 28.738 -0.096 0.000 0.896 354 Q HN 0.335 nan 8.270 nan 0.000 0.428 355 N N 0.524 119.208 118.700 -0.026 0.000 2.166 355 N HA -0.112 4.628 4.740 0.000 0.000 0.186 355 N C 1.591 177.101 175.510 0.001 0.000 1.019 355 N CA 1.301 54.346 53.050 -0.008 0.000 0.856 355 N CB -0.313 38.174 38.487 0.000 0.000 0.993 355 N HN 0.239 nan 8.380 nan 0.000 0.426 356 A N 0.614 123.430 122.820 -0.006 0.000 1.933 356 A HA -0.195 4.125 4.320 0.000 0.000 0.218 356 A C 2.215 179.819 177.584 0.032 0.000 1.175 356 A CA 1.582 53.627 52.037 0.012 0.000 0.628 356 A CB -0.553 18.442 19.000 -0.008 0.000 0.814 356 A HN 0.243 nan 8.150 nan 0.000 0.444 357 Q N 0.334 120.138 119.800 0.007 0.000 2.046 357 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 357 Q C 1.901 177.927 176.000 0.044 0.000 0.975 357 Q CA 2.237 58.054 55.803 0.022 0.000 0.836 357 Q CB -0.354 28.375 28.738 -0.014 0.000 0.896 357 Q HN 0.675 nan 8.270 nan 0.000 0.428 358 K N -0.513 119.891 120.400 0.006 0.000 2.063 358 K HA -0.188 4.132 4.320 0.000 0.000 0.208 358 K C 2.054 178.629 176.600 -0.041 0.000 1.048 358 K CA 1.604 57.877 56.287 -0.024 0.000 0.928 358 K CB -0.281 32.198 32.500 -0.036 0.000 0.713 358 K HN 0.230 nan 8.250 nan 0.000 0.442 359 M N 0.639 120.240 119.600 0.001 0.000 2.086 359 M HA -0.197 4.283 4.480 0.000 0.000 0.261 359 M C 2.066 178.390 176.300 0.040 0.000 1.067 359 M CA 1.918 57.233 55.300 0.024 0.000 1.116 359 M CB -0.577 32.075 32.600 0.086 0.000 1.348 359 M HN 0.236 nan 8.290 nan 0.000 0.407 360 H N -0.037 119.032 119.070 -0.002 0.000 2.352 360 H HA -0.142 4.415 4.556 0.000 0.000 0.299 360 H C 1.738 177.063 175.328 -0.004 0.000 1.097 360 H CA 2.388 58.441 56.048 0.009 0.000 1.311 360 H CB -0.072 29.691 29.762 0.002 0.000 1.377 360 H HN 0.415 nan 8.280 nan 0.000 0.504 361 E N 0.928 121.078 120.200 -0.083 0.000 2.058 361 E HA -0.161 4.190 4.350 0.000 0.000 0.194 361 E C 2.182 178.680 176.600 -0.169 0.000 0.997 361 E CA 1.275 57.596 56.400 -0.132 0.000 0.801 361 E CB -0.166 29.503 29.700 -0.051 0.000 0.746 361 E HN 0.605 nan 8.360 nan 0.000 0.450 362 K N 0.332 120.618 120.400 -0.191 0.000 2.057 362 K HA -0.016 4.305 4.320 0.000 0.000 0.206 362 K C 2.412 178.978 176.600 -0.056 0.000 1.050 362 K CA 0.701 56.843 56.287 -0.242 0.000 0.935 362 K CB -0.165 31.914 32.500 -0.702 0.000 0.715 362 K HN 0.088 nan 8.250 nan 0.000 0.439 363 L N 1.002 122.216 121.223 -0.015 0.000 2.093 363 L HA -0.145 4.195 4.340 0.000 0.000 0.208 363 L C 2.333 179.182 176.870 -0.035 0.000 1.085 363 L CA 1.381 56.258 54.840 0.062 0.000 0.755 363 L CB -0.394 41.702 42.059 0.062 0.000 0.904 363 L HN 0.247 nan 8.230 nan 0.000 0.435 364 S N -3.094 112.494 115.700 -0.187 0.000 2.556 364 S HA 0.048 4.519 4.470 0.000 0.000 0.216 364 S C 0.823 175.360 174.600 -0.105 0.000 0.970 364 S CA -0.362 57.722 58.200 -0.194 0.000 0.912 364 S CB -0.131 62.807 63.200 -0.436 0.000 0.790 364 S HN 0.164 nan 8.310 nan 0.000 0.504 365 T N 3.563 118.070 114.554 -0.079 0.000 2.727 365 T HA 0.305 4.656 4.350 0.000 0.000 0.298 365 T C -0.617 174.077 174.700 -0.009 0.000 0.942 365 T CA -0.334 61.741 62.100 -0.041 0.000 0.997 365 T CB 0.777 69.618 68.868 -0.044 0.000 0.917 365 T HN 0.239 nan 8.240 nan 0.000 0.487 366 D N 2.969 123.365 120.400 -0.007 0.000 2.382 366 D HA 0.345 4.985 4.640 0.000 0.000 0.245 366 D C 0.356 176.659 176.300 0.005 0.000 1.120 366 D CA 0.234 54.235 54.000 0.002 0.000 0.890 366 D CB 0.752 41.551 40.800 -0.001 0.000 1.201 366 D HN 0.593 nan 8.370 nan 0.000 0.433 367 T N 0.453 115.012 114.554 0.008 0.000 2.864 367 T HA 0.574 4.924 4.350 0.000 0.000 0.299 367 T C -0.982 173.718 174.700 0.001 0.000 1.166 367 T CA -1.086 61.020 62.100 0.009 0.000 1.007 367 T CB 1.768 70.649 68.868 0.021 0.000 1.219 367 T HN 0.217 nan 8.240 nan 0.000 0.506 368 Q N 1.827 121.628 119.800 0.002 0.000 2.274 368 Q HA 0.467 4.807 4.340 0.000 0.000 0.268 368 Q C -2.415 173.587 176.000 0.003 0.000 1.015 368 Q CA -1.407 54.395 55.803 -0.003 0.000 0.775 368 Q CB 2.145 30.881 28.738 -0.005 0.000 1.256 368 Q HN 0.715 nan 8.270 nan 0.000 0.442 369 P HA 0.237 nan 4.420 nan 0.000 0.274 369 P C 0.019 177.305 177.300 -0.023 0.000 1.260 369 P CA -0.540 62.554 63.100 -0.010 0.000 0.793 369 P CB 0.889 32.587 31.700 -0.003 0.000 1.048 370 L N 1.150 122.341 121.223 -0.054 0.000 2.529 370 L HA -0.020 4.321 4.340 0.000 0.000 0.287 370 L C 1.268 178.089 176.870 -0.080 0.000 1.241 370 L CA 0.123 54.919 54.840 -0.074 0.000 0.857 370 L CB -0.419 41.557 42.059 -0.139 0.000 1.113 370 L HN 0.607 nan 8.230 nan 0.000 0.504 371 N N -0.026 118.659 118.700 -0.025 0.000 2.741 371 N HA 0.164 4.904 4.740 0.000 0.000 0.310 371 N C 0.321 175.826 175.510 -0.009 0.000 1.295 371 N CA -0.538 52.518 53.050 0.011 0.000 0.893 371 N CB 0.176 38.772 38.487 0.181 0.000 1.247 371 N HN 0.340 nan 8.380 nan 0.000 0.596 372 Y N -1.258 119.128 120.300 0.143 0.000 2.293 372 Y HA 0.052 4.602 4.550 0.000 0.000 0.291 372 Y C 1.498 177.365 175.900 -0.056 0.000 1.137 372 Y CA 1.223 59.359 58.100 0.061 0.000 1.202 372 Y CB -0.349 38.006 38.460 -0.175 0.000 0.990 372 Y HN 0.401 nan 8.280 nan 0.000 0.537 373 F N 0.494 120.590 119.950 0.242 0.000 2.118 373 F HA -0.173 4.354 4.527 0.000 0.000 0.293 373 F C 2.185 178.047 175.800 0.102 0.000 1.102 373 F CA 1.353 59.442 58.000 0.148 0.000 1.247 373 F CB -0.856 38.202 39.000 0.098 0.000 1.017 373 F HN 0.139 nan 8.300 nan 0.000 0.475 374 N N 1.023 119.869 118.700 0.245 0.000 2.188 374 N HA -0.126 4.614 4.740 0.000 0.000 0.184 374 N C 1.611 177.173 175.510 0.086 0.000 1.018 374 N CA 1.350 54.475 53.050 0.126 0.000 0.858 374 N CB -1.120 37.412 38.487 0.074 0.000 0.989 374 N HN 0.219 nan 8.380 nan 0.000 0.426 375 A N 1.154 124.015 122.820 0.068 0.000 1.877 375 A HA 0.006 4.326 4.320 0.000 0.000 0.216 375 A C 2.332 180.014 177.584 0.164 0.000 1.186 375 A CA 1.199 53.253 52.037 0.028 0.000 0.620 375 A CB -0.965 17.937 19.000 -0.163 0.000 0.822 375 A HN 0.310 nan 8.150 nan 0.000 0.443 376 L N -0.724 120.645 121.223 0.244 0.000 2.201 376 L HA -0.110 4.230 4.340 0.000 0.000 0.212 376 L C 2.858 179.808 176.870 0.134 0.000 1.105 376 L CA 1.185 56.149 54.840 0.206 0.000 0.775 376 L CB -0.298 41.829 42.059 0.113 0.000 0.913 376 L HN 0.501 nan 8.230 nan 0.000 0.440 377 S N -0.140 115.637 115.700 0.128 0.000 2.368 377 S HA -0.191 4.279 4.470 0.000 0.000 0.225 377 S C 2.163 176.815 174.600 0.085 0.000 1.030 377 S CA 1.285 59.548 58.200 0.105 0.000 0.999 377 S CB -0.038 63.220 63.200 0.097 0.000 0.844 377 S HN 0.454 nan 8.310 nan 0.000 0.459 378 A N 0.825 123.690 122.820 0.076 0.000 1.902 378 A HA -0.019 4.301 4.320 0.000 0.000 0.217 378 A C 2.325 179.947 177.584 0.063 0.000 1.181 378 A CA 1.814 53.884 52.037 0.055 0.000 0.623 378 A CB -1.084 17.936 19.000 0.032 0.000 0.818 378 A HN 0.449 nan 8.150 nan 0.000 0.443 379 V N 0.124 120.092 119.914 0.090 0.000 2.287 379 V HA -0.288 3.832 4.120 0.000 0.000 0.248 379 V C 2.659 178.805 176.094 0.086 0.000 1.053 379 V CA 2.382 64.739 62.300 0.095 0.000 1.027 379 V CB -0.838 31.069 31.823 0.140 0.000 0.646 379 V HN 0.676 nan 8.190 nan 0.000 0.447 380 R N -0.046 120.509 120.500 0.092 0.000 2.105 380 R HA -0.199 4.141 4.340 0.000 0.000 0.239 380 R C 2.063 178.422 176.300 0.097 0.000 1.135 380 R CA 1.963 58.123 56.100 0.101 0.000 0.967 380 R CB -0.412 29.948 30.300 0.100 0.000 0.861 380 R HN 0.531 nan 8.270 nan 0.000 0.442 381 D N -0.100 120.346 120.400 0.076 0.000 2.116 381 D HA -0.167 4.473 4.640 0.000 0.000 0.193 381 D C 1.897 178.224 176.300 0.045 0.000 0.998 381 D CA 1.555 55.590 54.000 0.058 0.000 0.836 381 D CB -0.182 40.645 40.800 0.046 0.000 0.951 381 D HN 0.134 nan 8.370 nan 0.000 0.449 382 V N 0.953 120.893 119.914 0.043 0.000 2.379 382 V HA -0.155 3.965 4.120 0.000 0.000 0.245 382 V C 2.636 178.754 176.094 0.041 0.000 1.044 382 V CA 0.927 63.244 62.300 0.028 0.000 1.036 382 V CB -0.399 31.433 31.823 0.015 0.000 0.664 382 V HN 0.188 nan 8.190 nan 0.000 0.453 383 L N -0.543 120.725 121.223 0.074 0.000 2.141 383 L HA -0.135 4.205 4.340 0.000 0.000 0.209 383 L C 2.739 179.678 176.870 0.116 0.000 1.094 383 L CA 1.381 56.287 54.840 0.110 0.000 0.763 383 L CB -0.675 41.472 42.059 0.147 0.000 0.908 383 L HN 0.240 nan 8.230 nan 0.000 0.437 384 R N 0.459 121.022 120.500 0.105 0.000 2.139 384 R HA -0.197 4.143 4.340 0.000 0.000 0.243 384 R C 1.710 177.944 176.300 -0.110 0.000 1.145 384 R CA 1.539 57.634 56.100 -0.009 0.000 0.976 384 R CB -0.152 30.171 30.300 0.039 0.000 0.866 384 R HN 0.484 nan 8.270 nan 0.000 0.449 385 E N -0.607 119.566 120.200 -0.044 0.000 2.479 385 E HA 0.069 4.419 4.350 0.000 0.000 0.193 385 E C -0.220 176.354 176.600 -0.043 0.000 1.049 385 E CA 0.047 56.417 56.400 -0.049 0.000 0.870 385 E CB 0.444 30.131 29.700 -0.023 0.000 0.944 385 E HN 0.231 nan 8.360 nan 0.000 0.492 386 N N 1.254 119.936 118.700 -0.030 0.000 2.711 386 N HA 0.081 4.821 4.740 0.000 0.000 0.263 386 N C -0.133 175.382 175.510 0.008 0.000 1.667 386 N CA 0.075 53.121 53.050 -0.007 0.000 0.785 386 N CB 1.106 39.602 38.487 0.015 0.000 1.231 386 N HN 0.102 nan 8.380 nan 0.000 0.503 387 Q N -0.409 119.370 119.800 -0.036 0.000 2.451 387 Q HA -0.016 4.324 4.340 0.000 0.000 0.206 387 Q C -0.076 175.939 176.000 0.025 0.000 0.947 387 Q CA 0.695 56.490 55.803 -0.014 0.000 0.937 387 Q CB 0.269 28.895 28.738 -0.187 0.000 1.025 387 Q HN 0.214 nan 8.270 nan 0.000 0.511 388 D N 0.864 121.271 120.400 0.012 0.000 2.889 388 D HA 0.127 4.767 4.640 0.000 0.000 0.243 388 D C -0.585 175.739 176.300 0.041 0.000 1.270 388 D CA -0.249 53.759 54.000 0.014 0.000 0.838 388 D CB -0.106 40.708 40.800 0.023 0.000 1.040 388 D HN 0.166 nan 8.370 nan 0.000 0.480 389 I N -3.013 117.576 120.570 0.031 0.000 2.947 389 I HA 0.522 4.692 4.170 0.000 0.000 0.314 389 I C -0.792 175.320 176.117 -0.009 0.000 1.028 389 I CA -1.050 60.304 61.300 0.090 0.000 1.077 389 I CB 0.924 38.983 38.000 0.098 0.000 1.274 389 I HN -0.262 nan 8.210 nan 0.000 0.485 390 Y N 2.507 122.839 120.300 0.053 0.000 2.342 390 Y HA 0.658 5.208 4.550 0.000 0.000 0.334 390 Y C -0.507 175.425 175.900 0.053 0.000 1.067 390 Y CA -0.571 57.559 58.100 0.049 0.000 1.128 390 Y CB 1.786 40.272 38.460 0.043 0.000 1.200 390 Y HN 0.516 nan 8.280 nan 0.000 0.464 391 L N 4.206 125.514 121.223 0.142 0.000 2.298 391 L HA 0.663 5.003 4.340 0.000 0.000 0.284 391 L C -1.227 175.712 176.870 0.116 0.000 1.013 391 L CA -0.458 54.444 54.840 0.103 0.000 0.824 391 L CB 0.795 42.880 42.059 0.044 0.000 1.221 391 L HN 0.419 nan 8.230 nan 0.000 0.418 392 V N 5.567 125.553 119.914 0.121 0.000 2.547 392 V HA 0.539 4.659 4.120 0.000 0.000 0.299 392 V C -0.279 175.859 176.094 0.074 0.000 1.040 392 V CA -0.689 61.686 62.300 0.125 0.000 0.913 392 V CB 1.756 33.675 31.823 0.160 0.000 0.992 392 V HN 0.886 nan 8.190 nan 0.000 0.449 393 N N 2.901 121.634 118.700 0.055 0.000 2.455 393 N HA 0.464 5.205 4.740 0.000 0.000 0.285 393 N C -1.595 173.905 175.510 -0.017 0.000 1.080 393 N CA -0.426 52.624 53.050 0.000 0.000 0.932 393 N CB 2.305 40.779 38.487 -0.023 0.000 1.610 393 N HN 0.969 nan 8.380 nan 0.000 0.493 394 E N 2.232 122.409 120.200 -0.039 0.000 2.407 394 E HA 0.729 5.080 4.350 0.000 0.000 0.279 394 E C -0.457 176.110 176.600 -0.054 0.000 1.012 394 E CA -0.977 55.388 56.400 -0.059 0.000 0.800 394 E CB 2.157 31.801 29.700 -0.092 0.000 1.276 394 E HN 0.708 nan 8.360 nan 0.000 0.452 395 G N -0.203 108.561 108.800 -0.060 0.000 2.325 395 G HA2 0.388 4.348 3.960 0.000 0.000 0.285 395 G HA3 0.388 4.348 3.960 0.000 0.000 0.285 395 G C -0.315 174.567 174.900 -0.032 0.000 1.303 395 G CA 0.017 45.093 45.100 -0.039 0.000 0.970 395 G HN 0.932 nan 8.290 nan 0.000 0.490 396 A N -0.635 122.183 122.820 -0.003 0.000 2.283 396 A HA 0.466 4.787 4.320 0.000 0.000 0.225 396 A C 1.833 179.382 177.584 -0.057 0.000 2.109 396 A CA 1.370 53.434 52.037 0.045 0.000 0.889 396 A CB -0.732 18.408 19.000 0.233 0.000 1.437 396 A HN 0.783 nan 8.150 nan 0.000 0.595 397 N N 0.279 118.904 118.700 -0.125 0.000 2.094 397 N HA -0.133 4.607 4.740 0.000 0.000 0.191 397 N C 1.545 176.753 175.510 -0.503 0.000 1.023 397 N CA 2.233 55.004 53.050 -0.465 0.000 0.857 397 N CB -0.414 37.530 38.487 -0.906 0.000 1.013 397 N HN 0.502 nan 8.380 nan 0.000 0.426 398 T N 0.635 115.040 114.554 -0.248 0.000 2.833 398 T HA -0.088 4.262 4.350 0.000 0.000 0.269 398 T C 1.771 176.323 174.700 -0.246 0.000 1.054 398 T CA 0.667 62.641 62.100 -0.211 0.000 1.135 398 T CB -0.240 68.558 68.868 -0.117 0.000 0.869 398 T HN 0.125 nan 8.240 nan 0.000 0.466 399 L N 1.337 122.462 121.223 -0.163 0.000 2.034 399 L HA 0.024 4.364 4.340 0.000 0.000 0.203 399 L C 1.962 178.756 176.870 -0.126 0.000 1.074 399 L CA 1.829 56.596 54.840 -0.122 0.000 0.748 399 L CB -0.603 41.416 42.059 -0.067 0.000 0.905 399 L HN 0.009 nan 8.230 nan 0.000 0.439 400 D N -0.265 120.060 120.400 -0.125 0.000 2.123 400 D HA -0.190 4.451 4.640 0.000 0.000 0.196 400 D C 1.895 178.113 176.300 -0.137 0.000 0.992 400 D CA 1.825 55.761 54.000 -0.106 0.000 0.833 400 D CB -0.372 40.376 40.800 -0.086 0.000 0.954 400 D HN 0.517 nan 8.370 nan 0.000 0.455 401 N N 0.579 119.145 118.700 -0.223 0.000 2.188 401 N HA -0.070 4.670 4.740 0.000 0.000 0.184 401 N C 1.822 177.216 175.510 -0.194 0.000 1.018 401 N CA 1.119 54.008 53.050 -0.267 0.000 0.858 401 N CB -0.006 38.206 38.487 -0.458 0.000 0.989 401 N HN 0.083 nan 8.380 nan 0.000 0.426 402 A N 1.314 124.017 122.820 -0.195 0.000 1.930 402 A HA -0.106 4.214 4.320 0.000 0.000 0.217 402 A C 2.087 179.613 177.584 -0.096 0.000 1.175 402 A CA 1.012 52.958 52.037 -0.151 0.000 0.627 402 A CB -0.484 18.403 19.000 -0.189 0.000 0.815 402 A HN 0.184 nan 8.150 nan 0.000 0.443 403 R N -0.099 120.347 120.500 -0.091 0.000 2.096 403 R HA -0.191 4.149 4.340 0.000 0.000 0.240 403 R C 1.723 177.992 176.300 -0.052 0.000 1.139 403 R CA 1.974 58.036 56.100 -0.064 0.000 0.952 403 R CB -0.292 29.973 30.300 -0.058 0.000 0.854 403 R HN 0.544 nan 8.270 nan 0.000 0.436 404 N N 0.222 118.893 118.700 -0.048 0.000 2.171 404 N HA -0.105 4.635 4.740 0.000 0.000 0.184 404 N C 1.828 177.334 175.510 -0.006 0.000 1.021 404 N CA 1.440 54.479 53.050 -0.019 0.000 0.854 404 N CB -0.071 38.422 38.487 0.009 0.000 0.994 404 N HN 0.329 nan 8.380 nan 0.000 0.426 405 I N 0.480 121.043 120.570 -0.012 0.000 2.867 405 I HA 0.017 4.187 4.170 0.000 0.000 0.265 405 I C 0.121 176.241 176.117 0.006 0.000 1.162 405 I CA 0.266 61.577 61.300 0.019 0.000 1.471 405 I CB 0.208 38.227 38.000 0.031 0.000 1.123 405 I HN -0.091 nan 8.210 nan 0.000 0.440 406 I N 2.753 123.309 120.570 -0.023 0.000 2.308 406 I HA 0.094 4.264 4.170 0.000 0.000 0.293 406 I C -0.262 175.797 176.117 -0.097 0.000 1.078 406 I CA -0.123 61.157 61.300 -0.033 0.000 1.292 406 I CB -0.602 37.382 38.000 -0.028 0.000 1.423 406 I HN 0.039 nan 8.210 nan 0.000 0.493 407 D N 7.086 127.400 120.400 -0.143 0.000 2.389 407 D HA 0.221 4.861 4.640 0.000 0.000 0.247 407 D C 0.278 176.210 176.300 -0.614 0.000 1.128 407 D CA 0.023 53.837 54.000 -0.310 0.000 0.884 407 D CB 1.239 41.860 40.800 -0.297 0.000 1.194 407 D HN 0.206 nan 8.370 nan 0.000 0.441 408 M N 2.112 121.406 119.600 -0.509 0.000 2.363 408 M HA 0.172 4.652 4.480 0.000 0.000 0.343 408 M C 0.077 176.043 176.300 -0.557 0.000 1.165 408 M CA -0.547 54.455 55.300 -0.496 0.000 1.046 408 M CB 0.873 33.356 32.600 -0.194 0.000 1.648 408 M HN 0.387 nan 8.290 nan 0.000 0.452 409 Y N -0.074 120.225 120.300 -0.001 0.000 2.462 409 Y HA 0.328 4.878 4.550 0.000 0.000 0.253 409 Y C 0.313 176.207 175.900 -0.011 0.000 1.095 409 Y CA -0.087 58.016 58.100 0.004 0.000 1.283 409 Y CB 0.522 38.980 38.460 -0.003 0.000 1.138 409 Y HN 0.469 nan 8.280 nan 0.000 0.522 410 K N 0.100 120.541 120.400 0.068 0.000 2.435 410 K HA 0.424 4.744 4.320 0.000 0.000 0.251 410 K C -3.005 173.571 176.600 -0.040 0.000 0.954 410 K CA -2.210 54.082 56.287 0.009 0.000 0.820 410 K CB 2.108 34.598 32.500 -0.015 0.000 1.292 410 K HN -0.304 nan 8.250 nan 0.000 0.436 411 P HA 0.193 nan 4.420 nan 0.000 0.276 411 P C -1.082 176.176 177.300 -0.069 0.000 1.244 411 P CA -0.403 62.669 63.100 -0.048 0.000 0.801 411 P CB 0.487 32.151 31.700 -0.059 0.000 1.006 412 R N 0.067 120.555 120.500 -0.021 0.000 3.333 412 R HA -0.186 4.155 4.340 0.000 0.000 0.256 412 R C 0.480 176.788 176.300 0.013 0.000 1.010 412 R CA 0.243 56.347 56.100 0.006 0.000 0.680 412 R CB -1.247 28.920 30.300 -0.222 0.000 1.102 412 R HN 0.441 nan 8.270 nan 0.000 0.440 413 R N -0.043 120.425 120.500 -0.053 0.000 2.446 413 R HA 0.149 4.489 4.340 0.000 0.000 0.254 413 R C 0.648 176.941 176.300 -0.013 0.000 0.918 413 R CA -0.012 55.951 56.100 -0.228 0.000 1.069 413 R CB 0.470 30.561 30.300 -0.347 0.000 1.194 413 R HN 0.203 nan 8.270 nan 0.000 0.534 414 R N 1.010 121.545 120.500 0.059 0.000 2.338 414 R HA 0.459 4.799 4.340 0.000 0.000 0.317 414 R C -1.216 175.114 176.300 0.050 0.000 0.968 414 R CA -0.448 55.684 56.100 0.053 0.000 0.849 414 R CB 0.671 30.983 30.300 0.020 0.000 1.128 414 R HN -0.157 nan 8.270 nan 0.000 0.448 415 L N 4.827 126.076 121.223 0.044 0.000 2.381 415 L HA 0.463 4.804 4.340 0.000 0.000 0.274 415 L C -0.652 176.293 176.870 0.125 0.000 0.988 415 L CA -0.480 54.344 54.840 -0.026 0.000 0.824 415 L CB 1.846 43.808 42.059 -0.162 0.000 1.263 415 L HN 0.795 nan 8.230 nan 0.000 0.410 416 D N -0.141 120.344 120.400 0.141 0.000 2.867 416 D HA 0.222 4.862 4.640 0.000 0.000 0.308 416 D C 0.655 177.035 176.300 0.134 0.000 1.202 416 D CA -0.558 53.517 54.000 0.126 0.000 1.035 416 D CB 0.626 41.448 40.800 0.038 0.000 1.427 416 D HN 0.305 nan 8.370 nan 0.000 0.570 417 C N -0.099 119.214 119.300 0.021 0.000 2.410 417 C HA 0.393 4.853 4.460 0.000 0.000 0.281 417 C C 1.710 176.725 174.990 0.041 0.000 1.318 417 C CA 1.134 60.135 59.018 -0.027 0.000 1.776 417 C CB -1.893 25.831 27.740 -0.028 0.000 1.942 417 C HN 0.945 nan 8.230 nan 0.000 0.508 418 G N 0.007 108.847 108.800 0.067 0.000 2.645 418 G HA2 -0.294 3.666 3.960 0.000 0.000 0.246 418 G HA3 -0.294 3.666 3.960 0.000 0.000 0.246 418 G C 0.568 175.528 174.900 0.101 0.000 1.322 418 G CA 0.282 45.412 45.100 0.050 0.000 0.898 418 G HN 0.262 nan 8.290 nan 0.000 0.573 419 T N -0.530 114.053 114.554 0.048 0.000 2.833 419 T HA -0.082 4.268 4.350 0.000 0.000 0.269 419 T C 1.565 176.528 174.700 0.438 0.000 1.054 419 T CA 2.244 64.443 62.100 0.164 0.000 1.135 419 T CB -0.094 68.753 68.868 -0.034 0.000 0.869 419 T HN 0.434 nan 8.240 nan 0.000 0.466 420 W N 1.123 122.480 121.300 0.096 0.000 3.290 420 W HA 0.457 5.117 4.660 0.000 0.000 0.287 420 W C 1.522 178.038 176.519 -0.004 0.000 1.288 420 W CA -0.716 56.648 57.345 0.032 0.000 1.725 420 W CB -0.857 28.587 29.460 -0.027 0.000 1.103 420 W HN 0.388 nan 8.180 nan 0.000 0.670 421 G N 1.644 110.597 108.800 0.256 0.000 2.356 421 G HA2 -0.274 3.686 3.960 0.000 0.000 0.296 421 G HA3 -0.274 3.686 3.960 0.000 0.000 0.296 421 G C 0.017 174.897 174.900 -0.034 0.000 1.022 421 G CA 0.228 45.399 45.100 0.118 0.000 0.961 421 G HN -0.014 nan 8.290 nan 0.000 0.510 422 V N 2.054 121.935 119.914 -0.054 0.000 2.521 422 V HA 0.274 4.394 4.120 0.000 0.000 0.286 422 V C 1.049 176.945 176.094 -0.330 0.000 1.034 422 V CA -0.132 62.053 62.300 -0.192 0.000 1.045 422 V CB 1.074 32.800 31.823 -0.162 0.000 0.974 422 V HN 0.413 nan 8.190 nan 0.000 0.480 423 M N 4.025 123.323 119.600 -0.504 0.000 2.185 423 M HA 0.455 4.935 4.480 0.000 0.000 0.357 423 M C 1.079 176.963 176.300 -0.693 0.000 1.260 423 M CA 0.327 55.215 55.300 -0.688 0.000 1.124 423 M CB 0.136 32.047 32.600 -1.149 0.000 1.600 423 M HN 0.972 nan 8.290 nan 0.000 0.467 424 G N 2.993 111.549 108.800 -0.408 0.000 2.227 424 G HA2 -0.173 3.787 3.960 0.000 0.000 0.168 424 G HA3 -0.173 3.787 3.960 0.000 0.000 0.168 424 G C 0.250 174.949 174.900 -0.335 0.000 1.006 424 G CA 0.120 45.106 45.100 -0.191 0.000 0.684 424 G HN 0.691 nan 8.290 nan 0.000 0.489 425 I N -0.179 119.994 120.570 -0.662 0.000 3.578 425 I HA 0.470 4.640 4.170 0.000 0.000 0.295 425 I C 2.117 177.867 176.117 -0.613 0.000 1.280 425 I CA 0.954 61.594 61.300 -1.100 0.000 1.347 425 I CB -0.750 36.254 38.000 -1.659 0.000 1.051 425 I HN 0.081 nan 8.210 nan 0.000 0.460 426 G N 1.339 109.977 108.800 -0.269 0.000 2.433 426 G HA2 -0.146 3.814 3.960 0.000 0.000 0.216 426 G HA3 -0.146 3.814 3.960 0.000 0.000 0.216 426 G C 1.460 176.386 174.900 0.043 0.000 1.186 426 G CA 1.023 46.086 45.100 -0.061 0.000 0.779 426 G HN 0.263 nan 8.290 nan 0.000 0.543 427 M N 1.124 120.758 119.600 0.056 0.000 2.175 427 M HA 0.062 4.542 4.480 0.000 0.000 0.264 427 M C 2.828 179.238 176.300 0.182 0.000 1.063 427 M CA 1.222 56.598 55.300 0.128 0.000 1.119 427 M CB -1.670 30.997 32.600 0.112 0.000 1.377 427 M HN 0.271 nan 8.290 nan 0.000 0.415 428 G N -0.758 108.149 108.800 0.177 0.000 2.418 428 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 428 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 428 G C 1.373 176.428 174.900 0.258 0.000 1.158 428 G CA 0.456 45.698 45.100 0.236 0.000 0.771 428 G HN 0.283 nan 8.290 nan 0.000 0.545 429 Y N 1.372 121.696 120.300 0.040 0.000 2.224 429 Y HA 0.037 4.587 4.550 0.000 0.000 0.289 429 Y C 3.128 179.033 175.900 0.009 0.000 1.146 429 Y CA 0.136 58.232 58.100 -0.006 0.000 1.182 429 Y CB -1.049 37.394 38.460 -0.028 0.000 0.983 429 Y HN 0.276 nan 8.280 nan 0.000 0.524 430 A N 0.246 123.194 122.820 0.212 0.000 1.877 430 A HA -0.178 4.143 4.320 0.000 0.000 0.216 430 A C 2.392 180.038 177.584 0.104 0.000 1.186 430 A CA 1.821 53.943 52.037 0.142 0.000 0.620 430 A CB -1.082 18.005 19.000 0.145 0.000 0.822 430 A HN 0.400 nan 8.150 nan 0.000 0.443 431 I N -0.347 120.306 120.570 0.138 0.000 2.179 431 I HA -0.199 3.972 4.170 0.000 0.000 0.242 431 I C 2.753 178.930 176.117 0.099 0.000 1.088 431 I CA 1.195 62.572 61.300 0.128 0.000 1.357 431 I CB -0.711 37.406 38.000 0.195 0.000 1.051 431 I HN 0.392 nan 8.210 nan 0.000 0.409 432 G N 0.457 109.280 108.800 0.038 0.000 2.446 432 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 432 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 432 G C 1.849 176.707 174.900 -0.070 0.000 1.168 432 G CA 0.950 45.995 45.100 -0.092 0.000 0.771 432 G HN 0.503 nan 8.290 nan 0.000 0.551 433 A N 1.241 123.991 122.820 -0.117 0.000 1.877 433 A HA -0.045 4.275 4.320 0.000 0.000 0.216 433 A C 2.791 180.167 177.584 -0.347 0.000 1.186 433 A CA 2.807 54.652 52.037 -0.319 0.000 0.620 433 A CB -0.866 17.959 19.000 -0.291 0.000 0.822 433 A HN 0.775 nan 8.150 nan 0.000 0.443 434 S N -0.422 115.186 115.700 -0.154 0.000 2.368 434 S HA -0.116 4.354 4.470 0.000 0.000 0.224 434 S C 1.758 176.323 174.600 -0.059 0.000 1.029 434 S CA 1.434 59.579 58.200 -0.092 0.000 0.988 434 S CB -0.963 62.234 63.200 -0.006 0.000 0.838 434 S HN 0.239 nan 8.310 nan 0.000 0.462 435 V N 2.249 122.157 119.914 -0.010 0.000 2.358 435 V HA -0.149 3.971 4.120 0.000 0.000 0.246 435 V C 2.882 178.973 176.094 -0.005 0.000 1.047 435 V CA 2.256 64.562 62.300 0.011 0.000 1.035 435 V CB -1.443 30.435 31.823 0.092 0.000 0.658 435 V HN 0.602 nan 8.190 nan 0.000 0.452 436 T N 0.247 114.792 114.554 -0.016 0.000 2.737 436 T HA -0.147 4.203 4.350 0.000 0.000 0.265 436 T C 2.025 176.681 174.700 -0.073 0.000 1.038 436 T CA 1.951 64.030 62.100 -0.035 0.000 1.144 436 T CB -0.230 68.604 68.868 -0.057 0.000 0.866 436 T HN 0.708 nan 8.240 nan 0.000 0.434 437 S N -0.036 115.577 115.700 -0.145 0.000 2.470 437 S HA 0.355 4.825 4.470 0.000 0.000 0.222 437 S C 1.998 176.583 174.600 -0.024 0.000 1.024 437 S CA 0.776 58.914 58.200 -0.102 0.000 0.931 437 S CB -0.163 62.884 63.200 -0.255 0.000 0.791 437 S HN 0.699 nan 8.310 nan 0.000 0.513 438 G N 0.780 109.560 108.800 -0.034 0.000 2.168 438 G HA2 -0.250 3.710 3.960 0.000 0.000 0.263 438 G HA3 -0.250 3.710 3.960 0.000 0.000 0.263 438 G C 0.149 175.068 174.900 0.031 0.000 0.977 438 G CA 0.419 45.521 45.100 0.003 0.000 0.659 438 G HN 0.709 nan 8.290 nan 0.000 0.533 439 S N 1.093 116.819 115.700 0.045 0.000 2.651 439 S HA 0.681 5.152 4.470 0.000 0.000 0.291 439 S C -2.197 172.470 174.600 0.112 0.000 1.141 439 S CA -1.121 57.148 58.200 0.117 0.000 1.027 439 S CB 2.005 65.363 63.200 0.264 0.000 1.043 439 S HN 0.167 nan 8.310 nan 0.000 0.530 440 P HA 0.279 nan 4.420 nan 0.000 0.272 440 P C -1.248 176.150 177.300 0.163 0.000 1.223 440 P CA -0.315 62.854 63.100 0.116 0.000 0.784 440 P CB 0.413 32.171 31.700 0.096 0.000 0.923 441 V N 2.677 122.672 119.914 0.135 0.000 2.604 441 V HA 0.338 4.458 4.120 0.000 0.000 0.305 441 V C -0.139 176.031 176.094 0.128 0.000 1.043 441 V CA -0.695 61.699 62.300 0.157 0.000 0.888 441 V CB 2.352 34.255 31.823 0.133 0.000 0.995 441 V HN 0.184 nan 8.190 nan 0.000 0.429 442 V N 3.467 123.457 119.914 0.127 0.000 2.357 442 V HA 0.709 4.829 4.120 0.000 0.000 0.284 442 V C 0.353 176.511 176.094 0.105 0.000 1.018 442 V CA -0.486 61.876 62.300 0.104 0.000 0.841 442 V CB 1.562 33.438 31.823 0.089 0.000 0.991 442 V HN 0.989 nan 8.190 nan 0.000 0.437 443 A N 6.844 129.726 122.820 0.104 0.000 2.280 443 A HA 0.733 5.053 4.320 0.000 0.000 0.320 443 A C -0.326 177.308 177.584 0.082 0.000 1.366 443 A CA -0.391 51.707 52.037 0.101 0.000 0.938 443 A CB 0.039 19.115 19.000 0.125 0.000 1.157 443 A HN 0.809 nan 8.150 nan 0.000 0.536 444 I N 3.215 123.815 120.570 0.049 0.000 2.291 444 I HA 0.212 4.382 4.170 0.000 0.000 0.292 444 I C -0.243 175.860 176.117 -0.023 0.000 1.064 444 I CA 0.010 61.313 61.300 0.005 0.000 1.269 444 I CB 0.664 38.614 38.000 -0.083 0.000 1.418 444 I HN 0.541 nan 8.210 nan 0.000 0.485 445 E N 5.342 125.561 120.200 0.032 0.000 2.199 445 E HA 0.358 4.708 4.350 0.000 0.000 0.265 445 E C 0.086 176.727 176.600 0.068 0.000 0.882 445 E CA -0.526 55.907 56.400 0.055 0.000 0.759 445 E CB 2.309 32.076 29.700 0.112 0.000 1.148 445 E HN 0.687 nan 8.360 nan 0.000 0.412 446 G N 2.016 110.850 108.800 0.056 0.000 2.554 446 G HA2 -0.037 3.923 3.960 0.000 0.000 0.238 446 G HA3 -0.037 3.923 3.960 0.000 0.000 0.238 446 G C 0.797 175.747 174.900 0.083 0.000 1.259 446 G CA -0.193 44.966 45.100 0.098 0.000 0.843 446 G HN 0.519 nan 8.290 nan 0.000 0.582 447 D N 0.321 120.760 120.400 0.065 0.000 2.117 447 D HA -0.166 4.474 4.640 0.000 0.000 0.198 447 D C 2.200 178.539 176.300 0.066 0.000 0.982 447 D CA 1.399 55.377 54.000 -0.038 0.000 0.828 447 D CB -0.667 40.136 40.800 0.004 0.000 0.967 447 D HN 0.346 nan 8.370 nan 0.000 0.464 448 S N 0.449 116.212 115.700 0.106 0.000 2.348 448 S HA -0.117 4.353 4.470 0.000 0.000 0.221 448 S C 2.218 176.983 174.600 0.276 0.000 1.033 448 S CA 1.940 60.228 58.200 0.148 0.000 1.010 448 S CB -0.685 62.580 63.200 0.108 0.000 0.891 448 S HN 0.433 nan 8.310 nan 0.000 0.442 449 A N 0.939 123.886 122.820 0.211 0.000 1.892 449 A HA -0.122 4.198 4.320 0.000 0.000 0.218 449 A C 2.033 179.766 177.584 0.249 0.000 1.188 449 A CA 2.029 54.182 52.037 0.193 0.000 0.631 449 A CB -1.351 17.670 19.000 0.036 0.000 0.822 449 A HN 0.713 nan 8.150 nan 0.000 0.447 450 F N 1.334 121.305 119.950 0.037 0.000 2.120 450 F HA -0.106 4.421 4.527 0.000 0.000 0.300 450 F C 2.257 178.079 175.800 0.038 0.000 1.095 450 F CA 1.570 59.565 58.000 -0.008 0.000 1.249 450 F CB -0.762 38.148 39.000 -0.150 0.000 0.995 450 F HN 0.192 nan 8.300 nan 0.000 0.480 451 G N -0.727 108.052 108.800 -0.035 0.000 2.479 451 G HA2 -0.295 3.666 3.960 0.000 0.000 0.220 451 G HA3 -0.295 3.666 3.960 0.000 0.000 0.220 451 G C 1.481 176.217 174.900 -0.273 0.000 1.115 451 G CA 0.834 45.833 45.100 -0.169 0.000 0.757 451 G HN 0.430 nan 8.290 nan 0.000 0.560 452 F N 1.258 121.093 119.950 -0.191 0.000 2.407 452 F HA 0.077 4.604 4.527 0.000 0.000 0.299 452 F C 2.381 178.052 175.800 -0.215 0.000 1.097 452 F CA 1.282 59.176 58.000 -0.177 0.000 1.422 452 F CB 0.375 39.289 39.000 -0.144 0.000 1.067 452 F HN 0.243 nan 8.300 nan 0.000 0.539 453 S N -1.972 113.655 115.700 -0.123 0.000 3.009 453 S HA 0.277 4.747 4.470 0.000 0.000 0.254 453 S C 1.688 176.119 174.600 -0.281 0.000 1.004 453 S CA 0.093 58.204 58.200 -0.147 0.000 1.119 453 S CB -0.307 62.863 63.200 -0.050 0.000 1.075 453 S HN 0.195 nan 8.310 nan 0.000 0.618 454 G N 2.406 110.880 108.800 -0.543 0.000 2.462 454 G HA2 -0.116 3.844 3.960 0.000 0.000 0.220 454 G HA3 -0.116 3.844 3.960 0.000 0.000 0.220 454 G C 1.337 176.108 174.900 -0.214 0.000 1.121 454 G CA 0.908 45.504 45.100 -0.840 0.000 0.758 454 G HN 0.434 nan 8.290 nan 0.000 0.559 455 M N 0.858 120.400 119.600 -0.096 0.000 2.358 455 M HA 0.012 4.492 4.480 0.000 0.000 0.264 455 M C 1.995 178.269 176.300 -0.043 0.000 1.064 455 M CA 0.596 55.895 55.300 -0.002 0.000 1.093 455 M CB -0.677 31.940 32.600 0.029 0.000 1.401 455 M HN 0.194 nan 8.290 nan 0.000 0.440 456 E N 0.582 120.772 120.200 -0.017 0.000 2.472 456 E HA -0.113 4.238 4.350 0.000 0.000 0.200 456 E C 1.886 178.470 176.600 -0.026 0.000 1.046 456 E CA 0.619 57.022 56.400 0.004 0.000 0.871 456 E CB -0.704 29.061 29.700 0.107 0.000 0.806 456 E HN 0.737 nan 8.360 nan 0.000 0.533 457 I N -0.869 119.708 120.570 0.011 0.000 2.423 457 I HA -0.193 3.977 4.170 0.000 0.000 0.254 457 I C 2.295 178.301 176.117 -0.186 0.000 1.151 457 I CA 1.450 62.777 61.300 0.045 0.000 1.421 457 I CB -0.260 37.887 38.000 0.245 0.000 1.079 457 I HN -0.122 nan 8.210 nan 0.000 0.431 458 E N 1.846 121.714 120.200 -0.554 0.000 2.106 458 E HA -0.177 4.173 4.350 0.000 0.000 0.192 458 E C 2.057 178.413 176.600 -0.406 0.000 0.984 458 E CA 2.128 57.982 56.400 -0.910 0.000 0.806 458 E CB -0.226 28.683 29.700 -1.320 0.000 0.750 458 E HN 0.607 nan 8.360 nan 0.000 0.458 459 T N 1.672 116.071 114.554 -0.259 0.000 2.708 459 T HA -0.113 4.237 4.350 0.000 0.000 0.266 459 T C 2.120 176.786 174.700 -0.056 0.000 1.037 459 T CA 1.492 63.493 62.100 -0.164 0.000 1.146 459 T CB -0.248 68.498 68.868 -0.204 0.000 0.865 459 T HN 0.171 nan 8.240 nan 0.000 0.435 460 I N 0.857 121.406 120.570 -0.035 0.000 2.163 460 I HA -0.234 3.936 4.170 0.000 0.000 0.243 460 I C 2.687 178.818 176.117 0.024 0.000 1.085 460 I CA 1.012 62.332 61.300 0.034 0.000 1.347 460 I CB -0.489 37.548 38.000 0.061 0.000 1.044 460 I HN 0.340 nan 8.210 nan 0.000 0.408 461 C N 0.008 119.294 119.300 -0.024 0.000 2.446 461 C HA -0.144 4.316 4.460 0.000 0.000 0.277 461 C C 2.943 177.890 174.990 -0.072 0.000 1.275 461 C CA 0.782 59.793 59.018 -0.011 0.000 1.727 461 C CB -1.184 26.578 27.740 0.037 0.000 2.010 461 C HN 0.464 nan 8.230 nan 0.000 0.486 462 R N -0.324 120.061 120.500 -0.192 0.000 2.105 462 R HA -0.149 4.191 4.340 0.000 0.000 0.239 462 R C 1.280 177.312 176.300 -0.446 0.000 1.135 462 R CA 1.835 57.716 56.100 -0.364 0.000 0.967 462 R CB -0.241 29.721 30.300 -0.563 0.000 0.861 462 R HN 0.624 nan 8.270 nan 0.000 0.442 463 Y N -0.147 120.120 120.300 -0.056 0.000 2.458 463 Y HA 0.209 4.759 4.550 0.000 0.000 0.256 463 Y C 0.265 176.153 175.900 -0.019 0.000 1.159 463 Y CA -0.184 57.890 58.100 -0.044 0.000 1.261 463 Y CB 0.063 38.480 38.460 -0.072 0.000 1.119 463 Y HN 0.147 nan 8.280 nan 0.000 0.524 464 N N 0.962 119.709 118.700 0.077 0.000 2.725 464 N HA -0.212 4.528 4.740 0.000 0.000 0.251 464 N C -1.193 174.364 175.510 0.079 0.000 1.031 464 N CA 0.330 53.419 53.050 0.065 0.000 0.720 464 N CB -1.303 37.215 38.487 0.052 0.000 0.930 464 N HN 0.361 nan 8.380 nan 0.000 0.543 465 L N 0.428 121.704 121.223 0.089 0.000 2.350 465 L HA 0.408 4.748 4.340 0.000 0.000 0.275 465 L C -1.372 175.541 176.870 0.073 0.000 1.099 465 L CA -1.751 53.136 54.840 0.078 0.000 0.808 465 L CB 0.876 42.983 42.059 0.079 0.000 1.149 465 L HN 0.088 nan 8.230 nan 0.000 0.442 466 P HA 0.088 nan 4.420 nan 0.000 0.237 466 P C -0.739 176.609 177.300 0.080 0.000 1.788 466 P CA 0.042 63.184 63.100 0.070 0.000 1.061 466 P CB 0.038 31.777 31.700 0.064 0.000 1.967 467 V N 2.143 122.109 119.914 0.087 0.000 2.417 467 V HA 0.324 4.444 4.120 0.000 0.000 0.291 467 V C 0.529 176.684 176.094 0.101 0.000 1.024 467 V CA -0.168 62.190 62.300 0.098 0.000 0.861 467 V CB 1.951 33.838 31.823 0.106 0.000 0.985 467 V HN 0.182 nan 8.190 nan 0.000 0.436 468 T N 6.307 120.920 114.554 0.098 0.000 2.770 468 T HA 0.595 4.945 4.350 0.000 0.000 0.297 468 T C -0.175 174.580 174.700 0.093 0.000 0.997 468 T CA -0.053 62.103 62.100 0.093 0.000 0.949 468 T CB 0.511 69.423 68.868 0.074 0.000 0.941 468 T HN 0.390 nan 8.240 nan 0.000 0.457 469 I N 3.584 124.207 120.570 0.088 0.000 2.297 469 I HA 0.274 4.444 4.170 0.000 0.000 0.291 469 I C -0.151 175.984 176.117 0.030 0.000 1.033 469 I CA -0.663 60.676 61.300 0.065 0.000 1.253 469 I CB 1.059 39.093 38.000 0.057 0.000 1.396 469 I HN 0.282 nan 8.210 nan 0.000 0.476 470 V N 8.027 127.978 119.914 0.062 0.000 2.318 470 V HA 0.359 4.479 4.120 0.000 0.000 0.271 470 V C 0.241 176.416 176.094 0.135 0.000 1.030 470 V CA -0.386 61.974 62.300 0.101 0.000 0.844 470 V CB 0.639 32.569 31.823 0.179 0.000 1.015 470 V HN 0.486 nan 8.190 nan 0.000 0.460 471 I N 5.012 125.598 120.570 0.027 0.000 2.315 471 I HA 0.334 4.504 4.170 0.000 0.000 0.291 471 I C -0.354 175.832 176.117 0.116 0.000 1.006 471 I CA -0.309 60.985 61.300 -0.011 0.000 1.265 471 I CB 0.996 38.799 38.000 -0.327 0.000 1.387 471 I HN 0.390 nan 8.210 nan 0.000 0.475 472 F N 5.343 125.256 119.950 -0.062 0.000 2.509 472 F HA 0.123 4.651 4.527 0.000 0.000 0.350 472 F C 0.928 176.708 175.800 -0.035 0.000 1.220 472 F CA -0.313 57.657 58.000 -0.049 0.000 1.151 472 F CB -0.430 38.573 39.000 0.006 0.000 1.379 472 F HN 0.413 nan 8.300 nan 0.000 0.610 473 N N 3.577 122.286 118.700 0.015 0.000 2.602 473 N HA -0.016 4.724 4.740 0.000 0.000 0.238 473 N C 0.606 176.131 175.510 0.026 0.000 1.084 473 N CA -0.051 53.039 53.050 0.066 0.000 0.952 473 N CB 0.001 38.562 38.487 0.124 0.000 1.244 473 N HN 0.445 nan 8.380 nan 0.000 0.512 474 N N 2.418 121.156 118.700 0.064 0.000 2.270 474 N HA 0.085 4.825 4.740 0.000 0.000 0.198 474 N C 0.870 176.413 175.510 0.055 0.000 1.117 474 N CA 0.421 53.500 53.050 0.049 0.000 0.845 474 N CB -0.107 38.452 38.487 0.120 0.000 0.980 474 N HN 0.457 nan 8.380 nan 0.000 0.486 475 G N -1.421 107.421 108.800 0.070 0.000 2.147 475 G HA2 0.056 4.017 3.960 0.000 0.000 0.244 475 G HA3 0.056 4.017 3.960 0.000 0.000 0.244 475 G C 0.320 175.279 174.900 0.099 0.000 1.005 475 G CA 0.367 45.512 45.100 0.074 0.000 0.713 475 G HN 1.028 nan 8.290 nan 0.000 0.515 476 G N -1.436 107.427 108.800 0.105 0.000 2.333 476 G HA2 0.472 4.432 3.960 0.000 0.000 0.288 476 G HA3 0.472 4.432 3.960 0.000 0.000 0.288 476 G C -0.817 174.115 174.900 0.054 0.000 1.286 476 G CA -0.435 44.713 45.100 0.080 0.000 0.865 476 G HN 0.817 nan 8.290 nan 0.000 0.506 477 I N 1.724 122.285 120.570 -0.016 0.000 2.347 477 I HA 0.318 4.488 4.170 0.000 0.000 0.294 477 I C 0.865 176.874 176.117 -0.179 0.000 1.090 477 I CA 0.161 61.340 61.300 -0.201 0.000 1.314 477 I CB -0.224 37.591 38.000 -0.308 0.000 1.423 477 I HN 0.702 nan 8.210 nan 0.000 0.503 478 Y N 3.144 123.494 120.300 0.083 0.000 2.749 478 Y HA -0.344 4.206 4.550 0.000 0.000 0.482 478 Y C 0.850 176.818 175.900 0.113 0.000 1.210 478 Y CA 0.699 58.842 58.100 0.072 0.000 2.729 478 Y CB -1.238 37.249 38.460 0.046 0.000 0.974 478 Y HN 0.542 nan 8.280 nan 0.000 0.548 479 R N -0.888 119.776 120.500 0.272 0.000 2.817 479 R HA 0.670 5.010 4.340 0.000 0.000 0.268 479 R C 0.647 177.037 176.300 0.150 0.000 1.027 479 R CA -0.169 56.053 56.100 0.203 0.000 0.928 479 R CB 1.644 32.051 30.300 0.179 0.000 1.228 479 R HN 0.223 nan 8.270 nan 0.000 0.469 480 G N 0.058 108.932 108.800 0.123 0.000 3.735 480 G HA2 0.003 3.963 3.960 0.000 0.000 0.283 480 G HA3 0.003 3.963 3.960 0.000 0.000 0.283 480 G C -0.182 174.782 174.900 0.107 0.000 1.007 480 G CA -0.225 44.941 45.100 0.109 0.000 0.821 480 G HN 0.655 nan 8.290 nan 0.000 0.505 481 D N 0.307 120.765 120.400 0.097 0.000 2.670 481 D HA 0.213 4.853 4.640 0.000 0.000 0.255 481 D C 1.032 177.384 176.300 0.087 0.000 1.286 481 D CA -0.612 53.435 54.000 0.079 0.000 0.830 481 D CB 0.152 40.986 40.800 0.056 0.000 1.065 481 D HN 0.091 nan 8.370 nan 0.000 0.486 482 G N 0.163 109.024 108.800 0.102 0.000 2.569 482 G HA2 0.459 4.420 3.960 0.000 0.000 0.249 482 G HA3 0.459 4.420 3.960 0.000 0.000 0.249 482 G C 0.092 175.042 174.900 0.083 0.000 1.216 482 G CA -0.179 44.974 45.100 0.088 0.000 0.845 482 G HN 0.416 nan 8.290 nan 0.000 0.568 483 V N -0.780 119.173 119.914 0.065 0.000 2.789 483 V HA 0.567 4.687 4.120 0.000 0.000 0.311 483 V C -0.722 175.399 176.094 0.045 0.000 1.073 483 V CA -1.369 60.965 62.300 0.057 0.000 0.921 483 V CB 2.078 33.930 31.823 0.048 0.000 1.009 483 V HN 0.614 nan 8.190 nan 0.000 0.426 484 D N 3.129 123.552 120.400 0.039 0.000 2.342 484 D HA 0.202 4.842 4.640 0.000 0.000 0.260 484 D C 0.969 177.284 176.300 0.026 0.000 1.278 484 D CA 0.104 54.121 54.000 0.029 0.000 0.910 484 D CB 1.004 41.818 40.800 0.024 0.000 1.079 484 D HN 0.663 nan 8.370 nan 0.000 0.496 485 L N 2.963 124.201 121.223 0.024 0.000 2.549 485 L HA -0.130 4.210 4.340 0.000 0.000 0.229 485 L C 2.263 179.143 176.870 0.017 0.000 1.158 485 L CA 0.768 55.621 54.840 0.021 0.000 0.842 485 L CB -0.358 41.713 42.059 0.021 0.000 0.952 485 L HN 0.408 nan 8.230 nan 0.000 0.452 486 S N -0.987 114.722 115.700 0.016 0.000 2.489 486 S HA 0.052 4.522 4.470 0.000 0.000 0.228 486 S C 1.708 176.315 174.600 0.013 0.000 0.995 486 S CA 0.585 58.792 58.200 0.013 0.000 0.934 486 S CB 0.248 63.454 63.200 0.011 0.000 0.771 486 S HN 0.515 nan 8.310 nan 0.000 0.522 487 G N 0.656 109.466 108.800 0.016 0.000 2.195 487 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 487 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 487 G C 0.915 175.825 174.900 0.016 0.000 0.984 487 G CA 0.082 45.191 45.100 0.016 0.000 0.633 487 G HN 1.290 nan 8.290 nan 0.000 0.525 488 A N 0.274 123.102 122.820 0.014 0.000 2.167 488 A HA 0.512 4.832 4.320 0.000 0.000 0.214 488 A C 2.713 180.306 177.584 0.015 0.000 1.151 488 A CA 1.982 54.026 52.037 0.012 0.000 0.735 488 A CB -0.636 18.370 19.000 0.009 0.000 0.802 488 A HN 2.475 nan 8.150 nan 0.000 0.467 489 G N -1.801 107.011 108.800 0.020 0.000 2.155 489 G HA2 0.032 3.993 3.960 0.000 0.000 0.257 489 G HA3 0.032 3.993 3.960 0.000 0.000 0.257 489 G C 0.477 175.389 174.900 0.020 0.000 0.983 489 G CA 0.530 45.645 45.100 0.026 0.000 0.676 489 G HN 1.576 nan 8.290 nan 0.000 0.528 490 A N 0.274 123.101 122.820 0.012 0.000 2.366 490 A HA 0.681 5.001 4.320 0.000 0.000 0.249 490 A C -1.196 176.388 177.584 0.000 0.000 1.084 490 A CA -0.660 51.378 52.037 0.002 0.000 0.794 490 A CB 0.146 19.146 19.000 -0.001 0.000 1.034 490 A HN 0.216 nan 8.150 nan 0.000 0.491 491 P HA 0.088 nan 4.420 nan 0.000 0.264 491 P C 0.245 177.544 177.300 -0.002 0.000 1.183 491 P CA 0.210 63.292 63.100 -0.030 0.000 0.763 491 P CB 0.476 32.137 31.700 -0.065 0.000 0.807 492 S N 3.700 119.412 115.700 0.019 0.000 2.608 492 S HA 0.219 4.689 4.470 0.000 0.000 0.261 492 S C -1.523 173.090 174.600 0.021 0.000 1.314 492 S CA -0.788 57.429 58.200 0.029 0.000 0.992 492 S CB -0.144 63.085 63.200 0.048 0.000 0.935 492 S HN 0.236 nan 8.310 nan 0.000 0.564 493 P HA -0.017 nan 4.420 nan 0.000 0.221 493 P C 1.167 178.479 177.300 0.019 0.000 1.145 493 P CA 1.325 64.436 63.100 0.018 0.000 0.795 493 P CB -0.253 31.462 31.700 0.025 0.000 0.775 494 T N -6.121 108.455 114.554 0.037 0.000 3.040 494 T HA 0.101 4.451 4.350 0.000 0.000 0.250 494 T C 0.478 175.198 174.700 0.034 0.000 1.058 494 T CA -0.254 61.865 62.100 0.033 0.000 0.988 494 T CB -0.359 68.557 68.868 0.080 0.000 0.993 494 T HN -0.093 nan 8.240 nan 0.000 0.519 495 D N 1.723 122.143 120.400 0.033 0.000 2.350 495 D HA 0.432 5.073 4.640 0.000 0.000 0.249 495 D C 0.165 176.466 176.300 0.001 0.000 1.119 495 D CA -0.140 53.878 54.000 0.029 0.000 0.886 495 D CB 1.359 42.168 40.800 0.015 0.000 1.195 495 D HN 0.308 nan 8.370 nan 0.000 0.437 496 L N 1.092 122.326 121.223 0.018 0.000 2.397 496 L HA 0.356 4.697 4.340 0.000 0.000 0.266 496 L C 0.236 177.079 176.870 -0.045 0.000 1.040 496 L CA -1.305 53.542 54.840 0.011 0.000 0.800 496 L CB 0.585 42.693 42.059 0.083 0.000 1.324 496 L HN 0.174 nan 8.230 nan 0.000 0.469 497 L N 0.538 121.733 121.223 -0.048 0.000 2.540 497 L HA 0.021 4.361 4.340 0.000 0.000 0.276 497 L C -0.039 176.809 176.870 -0.036 0.000 1.212 497 L CA 0.558 55.340 54.840 -0.097 0.000 0.893 497 L CB -0.198 41.817 42.059 -0.073 0.000 1.138 497 L HN 0.288 nan 8.230 nan 0.000 0.491 498 H N 5.917 124.978 119.070 -0.014 0.000 3.046 498 H HA 0.050 4.606 4.556 0.000 0.000 0.303 498 H C 0.104 175.436 175.328 0.005 0.000 1.002 498 H CA 0.450 56.471 56.048 -0.046 0.000 1.460 498 H CB -0.004 29.788 29.762 0.049 0.000 1.493 498 H HN 0.634 nan 8.280 nan 0.000 0.559 499 H N -0.486 118.660 119.070 0.126 0.000 2.791 499 H HA -0.180 4.376 4.556 0.000 0.000 0.302 499 H C 0.393 175.716 175.328 -0.008 0.000 1.198 499 H CA 0.199 56.278 56.048 0.051 0.000 1.145 499 H CB -1.524 28.260 29.762 0.037 0.000 1.385 499 H HN 0.803 nan 8.280 nan 0.000 0.409 500 A N 1.290 124.107 122.820 -0.006 0.000 2.520 500 A HA 0.234 4.554 4.320 0.000 0.000 0.235 500 A C 1.025 178.508 177.584 -0.169 0.000 1.065 500 A CA 0.144 52.073 52.037 -0.180 0.000 0.764 500 A CB 0.445 19.182 19.000 -0.437 0.000 1.002 500 A HN 0.327 nan 8.150 nan 0.000 0.502 501 R N 2.472 122.856 120.500 -0.193 0.000 2.575 501 R HA 0.178 4.518 4.340 0.000 0.000 0.281 501 R C -0.530 175.709 176.300 -0.103 0.000 1.272 501 R CA -0.085 55.962 56.100 -0.088 0.000 1.417 501 R CB -0.024 30.255 30.300 -0.035 0.000 1.121 501 R HN 0.864 nan 8.270 nan 0.000 0.583 502 Y N 1.069 121.370 120.300 0.003 0.000 2.333 502 Y HA -0.255 4.296 4.550 0.000 0.000 0.290 502 Y C 2.149 178.036 175.900 -0.021 0.000 1.144 502 Y CA 1.641 59.731 58.100 -0.016 0.000 1.228 502 Y CB 0.067 38.454 38.460 -0.121 0.000 0.985 502 Y HN 0.480 nan 8.280 nan 0.000 0.542 503 D N 0.526 120.995 120.400 0.115 0.000 2.182 503 D HA -0.211 4.430 4.640 0.000 0.000 0.201 503 D C 1.348 177.675 176.300 0.045 0.000 0.986 503 D CA 1.263 55.306 54.000 0.072 0.000 0.847 503 D CB -0.373 40.463 40.800 0.061 0.000 0.942 503 D HN 0.332 nan 8.370 nan 0.000 0.467 504 K N 0.206 120.620 120.400 0.023 0.000 2.283 504 K HA 0.037 4.357 4.320 0.000 0.000 0.202 504 K C 2.435 179.035 176.600 -0.001 0.000 1.048 504 K CA 0.207 56.490 56.287 -0.007 0.000 0.948 504 K CB -0.049 32.434 32.500 -0.029 0.000 0.742 504 K HN 0.197 nan 8.250 nan 0.000 0.458 505 L N 0.408 121.665 121.223 0.057 0.000 2.081 505 L HA -0.222 4.118 4.340 0.000 0.000 0.212 505 L C 2.392 179.305 176.870 0.072 0.000 1.080 505 L CA 0.926 55.823 54.840 0.094 0.000 0.754 505 L CB -0.450 41.766 42.059 0.261 0.000 0.893 505 L HN 0.259 nan 8.230 nan 0.000 0.433 506 M N -0.615 119.054 119.600 0.114 0.000 2.358 506 M HA -0.189 4.291 4.480 0.000 0.000 0.264 506 M C 1.669 177.982 176.300 0.021 0.000 1.064 506 M CA 1.355 56.736 55.300 0.135 0.000 1.093 506 M CB -1.070 31.601 32.600 0.118 0.000 1.401 506 M HN 0.237 nan 8.290 nan 0.000 0.440 507 D N 0.666 121.034 120.400 -0.053 0.000 2.149 507 D HA -0.104 4.536 4.640 0.000 0.000 0.198 507 D C 1.936 178.127 176.300 -0.181 0.000 0.990 507 D CA 1.562 55.507 54.000 -0.092 0.000 0.839 507 D CB -0.179 40.569 40.800 -0.087 0.000 0.948 507 D HN 0.347 nan 8.370 nan 0.000 0.460 508 A N -0.104 122.488 122.820 -0.381 0.000 2.024 508 A HA -0.142 4.178 4.320 0.000 0.000 0.220 508 A C 1.194 178.368 177.584 -0.684 0.000 1.164 508 A CA 1.041 52.659 52.037 -0.699 0.000 0.643 508 A CB -0.471 17.802 19.000 -1.212 0.000 0.806 508 A HN 0.212 nan 8.150 nan 0.000 0.451 509 F N -1.872 118.091 119.950 0.021 0.000 2.735 509 F HA 0.369 4.896 4.527 0.000 0.000 0.308 509 F C 0.769 176.574 175.800 0.009 0.000 1.112 509 F CA -0.555 57.453 58.000 0.015 0.000 1.235 509 F CB -0.002 39.013 39.000 0.025 0.000 1.027 509 F HN 0.098 nan 8.300 nan 0.000 0.528 510 R N -0.014 120.544 120.500 0.097 0.000 3.651 510 R HA -0.150 4.190 4.340 0.000 0.000 0.292 510 R C 0.725 177.070 176.300 0.075 0.000 1.161 510 R CA 0.462 56.599 56.100 0.061 0.000 0.787 510 R CB -2.034 28.298 30.300 0.053 0.000 1.249 510 R HN 0.485 nan 8.270 nan 0.000 0.476 511 G N -0.335 108.526 108.800 0.100 0.000 2.557 511 G HA2 0.594 4.555 3.960 0.000 0.000 0.302 511 G HA3 0.594 4.555 3.960 0.000 0.000 0.302 511 G C -0.204 174.725 174.900 0.049 0.000 1.311 511 G CA -0.520 44.637 45.100 0.095 0.000 1.030 511 G HN 0.021 nan 8.290 nan 0.000 0.509 512 V N -0.340 119.601 119.914 0.046 0.000 2.483 512 V HA 0.745 4.865 4.120 0.000 0.000 0.295 512 V C 0.677 176.759 176.094 -0.021 0.000 1.035 512 V CA -0.207 62.083 62.300 -0.018 0.000 0.896 512 V CB 1.318 33.148 31.823 0.011 0.000 0.986 512 V HN 1.003 nan 8.190 nan 0.000 0.447 513 G N 2.697 111.416 108.800 -0.134 0.000 2.566 513 G HA2 0.688 4.648 3.960 0.000 0.000 0.311 513 G HA3 0.688 4.648 3.960 0.000 0.000 0.311 513 G C -1.899 172.849 174.900 -0.253 0.000 1.322 513 G CA -0.375 44.673 45.100 -0.087 0.000 0.969 513 G HN 0.470 nan 8.290 nan 0.000 0.490 514 Y N 0.524 120.843 120.300 0.031 0.000 2.425 514 Y HA 0.444 4.994 4.550 0.000 0.000 0.344 514 Y C 0.069 175.981 175.900 0.021 0.000 0.969 514 Y CA -0.988 57.131 58.100 0.031 0.000 1.052 514 Y CB 2.735 41.218 38.460 0.039 0.000 1.215 514 Y HN 0.551 nan 8.280 nan 0.000 0.451 515 N N 2.203 121.006 118.700 0.172 0.000 2.408 515 N HA 0.574 5.314 4.740 0.000 0.000 0.280 515 N C -1.685 173.881 175.510 0.094 0.000 1.002 515 N CA -0.571 52.541 53.050 0.103 0.000 0.907 515 N CB 1.372 39.895 38.487 0.060 0.000 1.161 515 N HN 0.474 nan 8.380 nan 0.000 0.488 516 V N 1.258 121.200 119.914 0.047 0.000 2.656 516 V HA 0.689 4.809 4.120 0.000 0.000 0.307 516 V C 0.498 176.577 176.094 -0.025 0.000 1.051 516 V CA -0.327 61.980 62.300 0.012 0.000 0.893 516 V CB 1.214 33.030 31.823 -0.012 0.000 0.999 516 V HN 0.799 nan 8.190 nan 0.000 0.426 517 T N -0.376 114.165 114.554 -0.023 0.000 3.004 517 T HA 0.320 4.670 4.350 0.000 0.000 0.266 517 T C 0.656 175.331 174.700 -0.041 0.000 0.986 517 T CA 0.637 62.717 62.100 -0.033 0.000 0.902 517 T CB -0.007 68.852 68.868 -0.016 0.000 1.118 517 T HN 1.339 nan 8.240 nan 0.000 0.522 518 T N -0.814 113.719 114.554 -0.035 0.000 2.906 518 T HA 0.489 4.839 4.350 0.000 0.000 0.295 518 T C 1.390 176.071 174.700 -0.032 0.000 1.075 518 T CA 0.141 62.223 62.100 -0.030 0.000 1.005 518 T CB 1.644 70.502 68.868 -0.017 0.000 1.136 518 T HN 0.080 nan 8.240 nan 0.000 0.498 519 T N -0.886 113.654 114.554 -0.023 0.000 2.759 519 T HA -0.144 4.206 4.350 0.000 0.000 0.269 519 T C 1.224 175.921 174.700 -0.004 0.000 1.042 519 T CA 1.673 63.764 62.100 -0.014 0.000 1.140 519 T CB -0.803 68.064 68.868 -0.000 0.000 0.864 519 T HN 0.609 nan 8.240 nan 0.000 0.455 520 D N 1.418 121.818 120.400 -0.000 0.000 2.097 520 D HA -0.052 4.588 4.640 0.000 0.000 0.195 520 D C 2.311 178.622 176.300 0.019 0.000 0.989 520 D CA 1.294 55.299 54.000 0.009 0.000 0.827 520 D CB -0.369 40.431 40.800 0.001 0.000 0.966 520 D HN 0.620 nan 8.370 nan 0.000 0.456 521 E N -0.194 120.010 120.200 0.007 0.000 2.085 521 E HA -0.167 4.183 4.350 0.000 0.000 0.194 521 E C 2.006 178.609 176.600 0.006 0.000 0.994 521 E CA 0.370 56.782 56.400 0.019 0.000 0.801 521 E CB -0.091 29.617 29.700 0.013 0.000 0.743 521 E HN 0.084 nan 8.360 nan 0.000 0.453 522 L N 1.464 122.674 121.223 -0.022 0.000 2.012 522 L HA -0.199 4.141 4.340 0.000 0.000 0.210 522 L C 2.094 178.938 176.870 -0.045 0.000 1.073 522 L CA 1.795 56.606 54.840 -0.048 0.000 0.748 522 L CB -0.362 41.662 42.059 -0.058 0.000 0.891 522 L HN -0.046 nan 8.230 nan 0.000 0.431 523 R N -1.540 118.952 120.500 -0.013 0.000 2.083 523 R HA -0.252 4.088 4.340 0.000 0.000 0.237 523 R C 2.353 178.634 176.300 -0.031 0.000 1.137 523 R CA 1.776 57.871 56.100 -0.009 0.000 0.951 523 R CB -0.747 29.562 30.300 0.016 0.000 0.851 523 R HN 0.608 nan 8.270 nan 0.000 0.434 524 H N 0.299 119.315 119.070 -0.090 0.000 2.353 524 H HA -0.014 4.542 4.556 0.000 0.000 0.300 524 H C 1.852 177.042 175.328 -0.229 0.000 1.090 524 H CA 1.823 57.802 56.048 -0.114 0.000 1.327 524 H CB -0.067 29.645 29.762 -0.083 0.000 1.383 524 H HN 0.246 nan 8.280 nan 0.000 0.508 525 A N 0.555 123.150 122.820 -0.374 0.000 1.898 525 A HA -0.093 4.227 4.320 0.000 0.000 0.216 525 A C 2.367 179.625 177.584 -0.543 0.000 1.181 525 A CA 1.534 53.095 52.037 -0.794 0.000 0.620 525 A CB -0.880 17.710 19.000 -0.682 0.000 0.819 525 A HN 0.474 nan 8.150 nan 0.000 0.442 526 L N -0.271 120.785 121.223 -0.277 0.000 2.027 526 L HA -0.079 4.261 4.340 0.000 0.000 0.206 526 L C 2.478 179.267 176.870 -0.135 0.000 1.074 526 L CA 2.739 57.492 54.840 -0.145 0.000 0.745 526 L CB -1.159 40.865 42.059 -0.059 0.000 0.898 526 L HN 0.375 nan 8.230 nan 0.000 0.433 527 T N -0.880 113.578 114.554 -0.159 0.000 2.665 527 T HA -0.202 4.148 4.350 0.000 0.000 0.268 527 T C 1.707 176.313 174.700 -0.157 0.000 1.035 527 T CA 2.124 64.145 62.100 -0.133 0.000 1.151 527 T CB -0.536 68.257 68.868 -0.125 0.000 0.862 527 T HN 0.457 nan 8.240 nan 0.000 0.438 528 T N 1.066 115.449 114.554 -0.284 0.000 2.708 528 T HA -0.022 4.328 4.350 0.000 0.000 0.266 528 T C 2.252 176.905 174.700 -0.078 0.000 1.037 528 T CA 1.255 63.225 62.100 -0.217 0.000 1.146 528 T CB -0.979 67.680 68.868 -0.349 0.000 0.865 528 T HN 0.512 nan 8.240 nan 0.000 0.435 529 G N 1.708 110.458 108.800 -0.084 0.000 2.514 529 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 529 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 529 G C 1.523 176.438 174.900 0.025 0.000 1.198 529 G CA 0.956 46.068 45.100 0.019 0.000 0.780 529 G HN 0.504 nan 8.290 nan 0.000 0.565 530 I N 0.213 120.785 120.570 0.004 0.000 2.127 530 I HA -0.234 3.936 4.170 0.000 0.000 0.241 530 I C 3.050 179.180 176.117 0.022 0.000 1.075 530 I CA 1.515 62.829 61.300 0.023 0.000 1.334 530 I CB -0.341 37.670 38.000 0.019 0.000 1.040 530 I HN 0.237 nan 8.210 nan 0.000 0.405 531 Q N 0.228 120.030 119.800 0.003 0.000 2.172 531 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 531 Q C 2.381 178.393 176.000 0.021 0.000 0.964 531 Q CA 1.713 57.521 55.803 0.008 0.000 0.855 531 Q CB -0.101 28.633 28.738 -0.006 0.000 0.918 531 Q HN 0.612 nan 8.270 nan 0.000 0.444 532 S N 0.365 116.081 115.700 0.027 0.000 2.423 532 S HA -0.108 4.362 4.470 0.000 0.000 0.231 532 S C 0.835 175.463 174.600 0.047 0.000 1.014 532 S CA 0.473 58.698 58.200 0.042 0.000 0.965 532 S CB -0.092 63.144 63.200 0.060 0.000 0.785 532 S HN 0.334 nan 8.310 nan 0.000 0.495 533 R N 0.397 120.926 120.500 0.049 0.000 3.863 533 R HA -0.124 4.216 4.340 0.000 0.000 0.313 533 R C -0.830 175.506 176.300 0.061 0.000 1.202 533 R CA 1.111 57.244 56.100 0.054 0.000 0.852 533 R CB -1.919 28.410 30.300 0.048 0.000 1.292 533 R HN 0.557 nan 8.270 nan 0.000 0.519 534 K N 1.018 121.458 120.400 0.068 0.000 2.143 534 K HA 0.297 4.617 4.320 0.000 0.000 0.272 534 K C -2.389 174.262 176.600 0.086 0.000 1.001 534 K CA -2.070 54.261 56.287 0.073 0.000 0.915 534 K CB 0.941 33.486 32.500 0.075 0.000 1.047 534 K HN -0.244 nan 8.250 nan 0.000 0.458 535 P HA -0.032 nan 4.420 nan 0.000 0.260 535 P C -1.099 176.267 177.300 0.111 0.000 1.185 535 P CA 0.406 63.565 63.100 0.098 0.000 0.763 535 P CB 0.477 32.234 31.700 0.095 0.000 0.776 536 T N 4.276 118.903 114.554 0.122 0.000 2.952 536 T HA 0.542 4.892 4.350 0.000 0.000 0.305 536 T C -0.180 174.598 174.700 0.131 0.000 1.064 536 T CA -0.380 61.805 62.100 0.142 0.000 1.008 536 T CB 0.945 69.920 68.868 0.179 0.000 1.078 536 T HN 0.126 nan 8.240 nan 0.000 0.459 537 I N 3.044 123.689 120.570 0.126 0.000 2.378 537 I HA 0.481 4.651 4.170 0.000 0.000 0.291 537 I C -0.529 175.664 176.117 0.125 0.000 0.992 537 I CA -0.850 60.500 61.300 0.082 0.000 1.154 537 I CB 1.461 39.485 38.000 0.039 0.000 1.315 537 I HN 0.480 nan 8.210 nan 0.000 0.448 538 I N 6.126 126.750 120.570 0.090 0.000 2.359 538 I HA 0.208 4.378 4.170 0.000 0.000 0.284 538 I C 0.129 176.268 176.117 0.037 0.000 1.018 538 I CA -0.408 60.952 61.300 0.100 0.000 1.173 538 I CB 0.863 38.898 38.000 0.059 0.000 1.326 538 I HN 0.567 nan 8.210 nan 0.000 0.462 539 N N 6.983 125.718 118.700 0.058 0.000 2.402 539 N HA 0.154 4.894 4.740 0.000 0.000 0.252 539 N C -1.000 174.508 175.510 -0.004 0.000 1.118 539 N CA -0.181 52.896 53.050 0.045 0.000 0.945 539 N CB 1.121 39.666 38.487 0.098 0.000 1.147 539 N HN 0.273 nan 8.380 nan 0.000 0.495 540 V N 4.428 124.291 119.914 -0.085 0.000 2.364 540 V HA 0.165 4.285 4.120 0.000 0.000 0.272 540 V C 0.468 176.449 176.094 -0.188 0.000 1.036 540 V CA -0.853 61.323 62.300 -0.206 0.000 0.880 540 V CB 1.354 32.886 31.823 -0.485 0.000 0.991 540 V HN 0.312 nan 8.190 nan 0.000 0.460 541 V N 6.888 126.729 119.914 -0.120 0.000 2.397 541 V HA 0.233 4.353 4.120 0.000 0.000 0.262 541 V C 0.256 176.268 176.094 -0.137 0.000 1.047 541 V CA 0.114 62.372 62.300 -0.070 0.000 1.003 541 V CB 0.272 32.103 31.823 0.013 0.000 1.037 541 V HN 0.542 nan 8.190 nan 0.000 0.480 542 I N 3.362 123.837 120.570 -0.158 0.000 2.460 542 I HA 0.315 4.485 4.170 0.000 0.000 0.298 542 I C 0.401 176.452 176.117 -0.110 0.000 0.989 542 I CA -0.601 60.570 61.300 -0.216 0.000 1.173 542 I CB 1.687 39.474 38.000 -0.355 0.000 1.338 542 I HN 0.533 nan 8.210 nan 0.000 0.456 543 D N 8.506 128.855 120.400 -0.084 0.000 2.502 543 D HA -0.012 4.628 4.640 0.000 0.000 0.249 543 D C -1.418 174.892 176.300 0.017 0.000 1.188 543 D CA -1.029 52.963 54.000 -0.013 0.000 0.890 543 D CB 1.266 42.075 40.800 0.015 0.000 1.140 543 D HN 0.262 nan 8.370 nan 0.000 0.505 544 P HA -0.114 nan 4.420 nan 0.000 0.223 544 P C 0.534 177.888 177.300 0.090 0.000 1.144 544 P CA 0.776 63.905 63.100 0.047 0.000 0.783 544 P CB 0.259 31.965 31.700 0.010 0.000 0.771 545 A N -0.833 122.038 122.820 0.085 0.000 2.348 545 A HA 0.491 4.811 4.320 0.000 0.000 0.224 545 A C 2.190 179.855 177.584 0.136 0.000 1.227 545 A CA 0.620 52.716 52.037 0.099 0.000 0.885 545 A CB -0.590 18.453 19.000 0.071 0.000 0.933 545 A HN 0.157 nan 8.150 nan 0.000 0.506 546 A N 0.454 123.378 122.820 0.174 0.000 1.898 546 A HA 0.329 4.649 4.320 0.000 0.000 0.216 546 A C 1.677 179.459 177.584 0.331 0.000 1.181 546 A CA 1.136 53.326 52.037 0.255 0.000 0.620 546 A CB -1.132 18.027 19.000 0.265 0.000 0.819 546 A HN 0.738 nan 8.150 nan 0.000 0.442 547 G N -0.621 108.415 108.800 0.393 0.000 2.594 547 G HA2 0.414 4.374 3.960 0.000 0.000 0.243 547 G HA3 0.414 4.374 3.960 0.000 0.000 0.243 547 G C 0.235 175.213 174.900 0.131 0.000 1.229 547 G CA 0.534 45.787 45.100 0.255 0.000 0.843 547 G HN 0.728 nan 8.290 nan 0.000 0.578 548 T N -1.832 112.746 114.554 0.040 0.000 2.950 548 T HA 0.588 4.938 4.350 0.000 0.000 0.288 548 T C -0.297 174.335 174.700 -0.113 0.000 1.035 548 T CA -0.800 61.294 62.100 -0.010 0.000 1.028 548 T CB 2.260 71.115 68.868 -0.022 0.000 1.109 548 T HN 0.568 nan 8.240 nan 0.000 0.514 549 E N 0.759 120.826 120.200 -0.221 0.000 2.249 549 E HA 0.535 4.885 4.350 0.000 0.000 0.280 549 E C -0.650 175.587 176.600 -0.605 0.000 1.016 549 E CA -0.266 55.774 56.400 -0.601 0.000 0.830 549 E CB 0.432 29.893 29.700 -0.397 0.000 1.081 549 E HN 0.890 nan 8.360 nan 0.000 0.395 550 S N 0.000 115.093 115.700 -1.012 0.000 2.498 550 S HA 0.000 4.470 4.470 0.000 0.000 0.327 550 S CA 0.000 57.925 58.200 -0.459 0.000 1.107 550 S CB 0.000 63.058 63.200 -0.237 0.000 0.593 550 S HN 0.000 nan 8.310 nan 0.000 0.517