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 3p54_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNcLGMGNRD FIEGASGATW VDLVLEGDSc LTIMANDKPT LDVRMINIEA DATA SEQUENCE SQLAEVRSYc YHASVTDIST VARcPTTGEA HNEKRADSSY VcKQGFTDRG DATA SEQUENCE WGNGcGFFGK GSIDTcAKFS cTSKAIGRTI QPENIKYKVG IFVHGTTTSE DATA SEQUENCE NHGNYSAQVG ASQAAKFTVT PNAPSVTLKL GDYGEVTLDc EPRSGLNTEA DATA SEQUENCE FYVMTVGSKS FLVHREWFHD LALPWTSPSS TAWRNRELLM EFEGAHATKQ DATA SEQUENCE SVVALGSQEG GLHQALAGAI VVEYSSSVML TSGHLKcRLK MDKLALKGTT DATA SEQUENCE YGMcTEKFSF AKNPVDTGHG TVVIELSYSG SDGPcKIPIV SVASLNDMTP DATA SEQUENCE VGRLVTVNPF VATSSANSKV LVEMEPPFGD SYIVVGRGDK QINHHWHKAG DATA SEQUENCE STLG 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.746 175.800 -0.090 0.000 0.967 1 F CA 0.000 57.944 58.000 -0.093 0.000 1.383 1 F CB 0.000 38.959 39.000 -0.069 0.000 1.145 2 N N 0.786 118.851 118.700 -1.059 0.000 2.776 2 N HA 0.369 5.106 4.740 -0.005 0.000 0.319 2 N C 0.283 175.537 175.510 -0.426 0.000 1.316 2 N CA 0.043 52.655 53.050 -0.731 0.000 0.890 2 N CB 0.499 38.240 38.487 -1.244 0.000 1.165 2 N HN 0.163 nan 8.380 nan 0.000 0.596 3 c N -1.622 116.803 118.600 -0.292 0.000 2.558 3 c HA 0.352 4.919 4.570 -0.005 0.000 0.288 3 c C 0.958 174.943 174.090 -0.175 0.000 1.338 3 c CA -0.406 55.794 56.329 -0.215 0.000 1.760 3 c CB -1.011 41.354 42.510 -0.241 0.000 2.159 3 c HN 0.640 nan 8.230 nan 0.000 0.518 4 L N 2.126 123.288 121.223 -0.102 0.000 2.584 4 L HA 0.423 4.760 4.340 -0.005 0.000 0.272 4 L C 1.117 178.016 176.870 0.048 0.000 1.195 4 L CA 1.943 56.775 54.840 -0.013 0.000 0.920 4 L CB -0.160 41.829 42.059 -0.117 0.000 1.173 4 L HN 0.598 nan 8.230 nan 0.000 0.489 5 G N 3.392 112.350 108.800 0.263 0.000 2.279 5 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.223 5 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.223 5 G C 0.471 175.450 174.900 0.132 0.000 1.015 5 G CA 0.057 45.239 45.100 0.137 0.000 0.621 5 G HN 0.551 nan 8.290 nan 0.000 0.506 6 M N 1.484 121.151 119.600 0.112 0.000 2.252 6 M HA 0.325 4.802 4.480 -0.005 0.000 0.329 6 M C 1.934 178.327 176.300 0.156 0.000 1.101 6 M CA 1.012 56.354 55.300 0.070 0.000 1.117 6 M CB 0.265 32.858 32.600 -0.012 0.000 1.563 6 M HN 0.280 nan 8.290 nan 0.000 0.445 7 G N 1.673 110.523 108.800 0.082 0.000 2.394 7 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.214 7 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.214 7 G C 0.705 175.662 174.900 0.096 0.000 1.176 7 G CA 0.380 45.530 45.100 0.084 0.000 0.786 7 G HN 0.665 nan 8.290 nan 0.000 0.533 8 N N 0.262 118.992 118.700 0.050 0.000 2.719 8 N HA 0.242 4.979 4.740 -0.005 0.000 0.243 8 N C -0.657 174.848 175.510 -0.009 0.000 1.104 8 N CA -0.253 52.816 53.050 0.030 0.000 0.981 8 N CB 0.099 38.593 38.487 0.012 0.000 1.290 8 N HN 0.188 nan 8.380 nan 0.000 0.513 9 R N 2.058 122.553 120.500 -0.008 0.000 2.480 9 R HA 0.367 4.704 4.340 -0.005 0.000 0.306 9 R C -1.410 174.833 176.300 -0.095 0.000 0.958 9 R CA -0.598 55.413 56.100 -0.149 0.000 0.861 9 R CB 0.919 30.987 30.300 -0.387 0.000 1.171 9 R HN 0.346 nan 8.270 nan 0.000 0.445 10 D N 3.298 123.608 120.400 -0.149 0.000 2.269 10 D HA 0.303 4.940 4.640 -0.005 0.000 0.244 10 D C -0.931 175.249 176.300 -0.199 0.000 0.992 10 D CA -0.155 53.817 54.000 -0.048 0.000 0.894 10 D CB 1.516 42.316 40.800 -0.001 0.000 1.248 10 D HN 0.294 nan 8.370 nan 0.000 0.468 11 F N 1.110 121.050 119.950 -0.018 0.000 2.444 11 F HA 0.367 4.891 4.527 -0.004 0.000 0.342 11 F C 0.167 175.958 175.800 -0.015 0.000 1.121 11 F CA -0.760 57.226 58.000 -0.024 0.000 0.997 11 F CB 1.240 40.224 39.000 -0.026 0.000 1.130 11 F HN -0.025 nan 8.300 nan 0.000 0.454 12 I N 3.285 123.919 120.570 0.106 0.000 2.406 12 I HA 0.270 4.437 4.170 -0.005 0.000 0.290 12 I C -0.319 175.833 176.117 0.057 0.000 0.999 12 I CA -0.858 60.483 61.300 0.068 0.000 1.124 12 I CB 1.551 39.571 38.000 0.033 0.000 1.289 12 I HN 0.591 nan 8.210 nan 0.000 0.441 13 E N 4.379 124.603 120.200 0.041 0.000 2.113 13 E HA 0.416 4.763 4.350 -0.005 0.000 0.273 13 E C 0.362 176.948 176.600 -0.024 0.000 0.924 13 E CA -0.547 55.860 56.400 0.011 0.000 0.764 13 E CB 1.998 31.703 29.700 0.008 0.000 1.104 13 E HN 0.776 nan 8.360 nan 0.000 0.406 14 G N 2.196 110.969 108.800 -0.045 0.000 2.414 14 G HA2 0.246 4.204 3.960 -0.005 0.000 0.236 14 G HA3 0.246 4.204 3.960 -0.005 0.000 0.236 14 G C 0.144 174.969 174.900 -0.124 0.000 1.293 14 G CA -0.242 44.798 45.100 -0.101 0.000 0.869 14 G HN 0.552 nan 8.290 nan 0.000 0.556 15 A N 1.979 124.686 122.820 -0.188 0.000 2.366 15 A HA 0.552 4.869 4.320 -0.005 0.000 0.249 15 A C 1.073 178.561 177.584 -0.161 0.000 1.084 15 A CA -0.217 51.721 52.037 -0.165 0.000 0.794 15 A CB 0.249 19.132 19.000 -0.196 0.000 1.034 15 A HN 0.884 nan 8.150 nan 0.000 0.491 16 S N 0.306 115.938 115.700 -0.113 0.000 2.596 16 S HA 0.354 4.821 4.470 -0.005 0.000 0.298 16 S C 1.458 175.993 174.600 -0.109 0.000 1.255 16 S CA 1.167 59.311 58.200 -0.093 0.000 1.083 16 S CB -0.111 63.050 63.200 -0.065 0.000 0.837 16 S HN 2.191 nan 8.310 nan 0.000 0.499 17 G N 2.144 110.885 108.800 -0.100 0.000 2.179 17 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.260 17 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.260 17 G C 0.159 174.979 174.900 -0.134 0.000 0.977 17 G CA -0.037 45.007 45.100 -0.093 0.000 0.641 17 G HN 1.223 nan 8.290 nan 0.000 0.533 18 A N 0.410 123.102 122.820 -0.213 0.000 2.328 18 A HA 0.728 5.045 4.320 -0.005 0.000 0.284 18 A C 1.332 178.747 177.584 -0.283 0.000 1.160 18 A CA 1.097 52.913 52.037 -0.369 0.000 0.818 18 A CB 0.584 19.217 19.000 -0.613 0.000 1.087 18 A HN 1.332 nan 8.150 nan 0.000 0.504 19 T N -0.644 113.775 114.554 -0.224 0.000 3.086 19 T HA 0.232 4.579 4.350 -0.005 0.000 0.250 19 T C 0.206 174.942 174.700 0.059 0.000 1.074 19 T CA -0.064 62.009 62.100 -0.045 0.000 0.988 19 T CB -0.377 68.518 68.868 0.044 0.000 0.988 19 T HN 0.857 nan 8.240 nan 0.000 0.530 20 W N -0.405 120.891 121.300 -0.007 0.000 3.031 20 W HA 0.792 5.450 4.660 -0.004 0.000 0.337 20 W C -2.282 174.234 176.519 -0.006 0.000 1.187 20 W CA -1.536 55.803 57.345 -0.009 0.000 1.166 20 W CB 1.403 30.857 29.460 -0.010 0.000 1.437 20 W HN -0.148 nan 8.180 nan 0.000 0.551 21 V N 1.991 122.196 119.914 0.484 0.000 2.888 21 V HA 0.294 4.411 4.120 -0.005 0.000 0.309 21 V C -1.193 175.140 176.094 0.397 0.000 1.114 21 V CA -0.440 62.077 62.300 0.362 0.000 0.940 21 V CB 2.057 33.947 31.823 0.111 0.000 1.021 21 V HN 0.574 nan 8.190 nan 0.000 0.426 22 D N 5.588 126.218 120.400 0.384 0.000 2.264 22 D HA 0.539 5.176 4.640 -0.005 0.000 0.250 22 D C -0.507 175.860 176.300 0.112 0.000 1.113 22 D CA 0.370 54.494 54.000 0.207 0.000 0.871 22 D CB 1.441 42.361 40.800 0.199 0.000 1.167 22 D HN 0.464 nan 8.370 nan 0.000 0.447 23 L N 1.263 122.521 121.223 0.058 0.000 2.381 23 L HA 0.506 4.843 4.340 -0.005 0.000 0.268 23 L C -0.280 176.573 176.870 -0.028 0.000 0.997 23 L CA -1.357 53.496 54.840 0.022 0.000 0.818 23 L CB 2.127 44.202 42.059 0.026 0.000 1.310 23 L HN 0.102 nan 8.230 nan 0.000 0.416 24 V N 1.371 121.250 119.914 -0.059 0.000 2.326 24 V HA 0.565 4.682 4.120 -0.005 0.000 0.281 24 V C -0.481 175.525 176.094 -0.146 0.000 1.015 24 V CA -0.705 61.501 62.300 -0.156 0.000 0.823 24 V CB 0.985 32.688 31.823 -0.200 0.000 1.009 24 V HN 0.596 nan 8.190 nan 0.000 0.436 25 L N 2.155 123.297 121.223 -0.135 0.000 2.295 25 L HA 0.871 5.208 4.340 -0.005 0.000 0.285 25 L C -0.030 176.795 176.870 -0.076 0.000 1.035 25 L CA -0.258 54.534 54.840 -0.080 0.000 0.806 25 L CB 1.005 43.043 42.059 -0.036 0.000 1.214 25 L HN 0.631 nan 8.230 nan 0.000 0.426 26 E N 1.395 121.570 120.200 -0.041 0.000 2.299 26 E HA 0.442 4.789 4.350 -0.005 0.000 0.260 26 E C 0.796 177.406 176.600 0.016 0.000 0.944 26 E CA -0.543 55.856 56.400 -0.001 0.000 0.815 26 E CB 1.708 31.412 29.700 0.006 0.000 1.252 26 E HN 0.806 nan 8.360 nan 0.000 0.418 27 G N 1.006 109.825 108.800 0.032 0.000 2.475 27 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.220 27 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.220 27 G C 0.785 175.685 174.900 0.001 0.000 1.125 27 G CA 1.672 46.783 45.100 0.018 0.000 0.755 27 G HN 0.651 nan 8.290 nan 0.000 0.565 28 D N -0.493 119.907 120.400 0.000 0.000 2.449 28 D HA 0.066 4.703 4.640 -0.005 0.000 0.210 28 D C 1.314 177.605 176.300 -0.014 0.000 1.094 28 D CA 0.358 54.354 54.000 -0.007 0.000 0.846 28 D CB -0.499 40.300 40.800 -0.001 0.000 1.003 28 D HN 0.311 nan 8.370 nan 0.000 0.504 29 S N -0.327 115.364 115.700 -0.016 0.000 2.565 29 S HA 0.423 4.890 4.470 -0.005 0.000 0.274 29 S C -0.060 174.513 174.600 -0.045 0.000 1.309 29 S CA -0.887 57.297 58.200 -0.027 0.000 1.043 29 S CB 1.307 64.493 63.200 -0.025 0.000 0.939 29 S HN 0.311 nan 8.310 nan 0.000 0.504 30 c N 4.624 123.181 118.600 -0.070 0.000 2.345 30 c HA 0.620 5.188 4.570 -0.005 0.000 0.323 30 c C -0.484 173.522 174.090 -0.140 0.000 1.276 30 c CA -0.839 55.431 56.329 -0.099 0.000 1.543 30 c CB -0.670 41.765 42.510 -0.126 0.000 2.211 30 c HN 0.925 nan 8.230 nan 0.000 0.493 31 L N 5.409 126.564 121.223 -0.113 0.000 2.296 31 L HA 0.444 4.781 4.340 -0.005 0.000 0.286 31 L C 0.277 177.049 176.870 -0.162 0.000 1.023 31 L CA 0.017 54.776 54.840 -0.136 0.000 0.812 31 L CB 1.702 43.724 42.059 -0.063 0.000 1.223 31 L HN 0.569 nan 8.230 nan 0.000 0.421 32 T N 4.233 118.598 114.554 -0.315 0.000 2.743 32 T HA 0.534 4.881 4.350 -0.005 0.000 0.292 32 T C -0.157 174.461 174.700 -0.136 0.000 0.972 32 T CA -0.220 61.710 62.100 -0.284 0.000 0.967 32 T CB 0.712 69.189 68.868 -0.653 0.000 0.926 32 T HN 0.172 nan 8.240 nan 0.000 0.459 33 I N 4.185 124.719 120.570 -0.060 0.000 2.339 33 I HA 0.399 4.566 4.170 -0.005 0.000 0.290 33 I C 0.038 176.135 176.117 -0.032 0.000 0.994 33 I CA -0.176 61.112 61.300 -0.020 0.000 1.191 33 I CB 1.207 39.208 38.000 0.001 0.000 1.343 33 I HN 0.474 nan 8.210 nan 0.000 0.458 34 M N 6.009 125.604 119.600 -0.009 0.000 2.181 34 M HA 0.774 5.251 4.480 -0.005 0.000 0.323 34 M C -0.533 175.752 176.300 -0.026 0.000 1.004 34 M CA -0.390 54.896 55.300 -0.024 0.000 0.941 34 M CB 1.930 34.528 32.600 -0.003 0.000 1.579 34 M HN 0.650 nan 8.290 nan 0.000 0.427 35 A N 2.470 125.269 122.820 -0.035 0.000 2.454 35 A HA 0.760 5.077 4.320 -0.005 0.000 0.302 35 A C -0.857 176.702 177.584 -0.040 0.000 1.079 35 A CA -1.055 50.955 52.037 -0.045 0.000 0.731 35 A CB 1.044 20.015 19.000 -0.050 0.000 1.299 35 A HN 0.779 nan 8.150 nan 0.000 0.413 36 N N 2.327 120.999 118.700 -0.047 0.000 2.292 36 N HA 0.065 4.802 4.740 -0.005 0.000 0.258 36 N C -0.441 175.052 175.510 -0.029 0.000 1.261 36 N CA 1.042 54.068 53.050 -0.038 0.000 0.845 36 N CB 0.055 38.515 38.487 -0.045 0.000 1.064 36 N HN 0.597 nan 8.380 nan 0.000 0.471 37 D N -1.050 119.337 120.400 -0.020 0.000 2.955 37 D HA -0.177 4.460 4.640 -0.005 0.000 0.226 37 D C -0.543 175.753 176.300 -0.006 0.000 1.178 37 D CA 1.247 55.239 54.000 -0.012 0.000 0.808 37 D CB -0.358 40.434 40.800 -0.013 0.000 1.099 37 D HN 0.478 nan 8.370 nan 0.000 0.421 38 K N 0.344 120.739 120.400 -0.009 0.000 2.259 38 K HA 0.438 4.755 4.320 -0.005 0.000 0.252 38 K C -2.240 174.358 176.600 -0.004 0.000 0.936 38 K CA -1.746 54.540 56.287 -0.001 0.000 0.810 38 K CB 1.751 34.245 32.500 -0.010 0.000 1.143 38 K HN -0.085 nan 8.250 nan 0.000 0.427 39 P HA -0.002 nan 4.420 nan 0.000 0.268 39 P C -0.365 176.897 177.300 -0.063 0.000 1.208 39 P CA -0.029 63.063 63.100 -0.013 0.000 0.777 39 P CB 0.284 31.966 31.700 -0.029 0.000 0.875 40 T N 2.834 117.335 114.554 -0.088 0.000 2.901 40 T HA 0.311 4.658 4.350 -0.005 0.000 0.301 40 T C 0.321 174.968 174.700 -0.088 0.000 1.012 40 T CA 0.113 62.108 62.100 -0.174 0.000 1.135 40 T CB -0.125 68.495 68.868 -0.414 0.000 0.936 40 T HN 0.210 nan 8.240 nan 0.000 0.539 41 L N 2.963 124.160 121.223 -0.043 0.000 2.362 41 L HA 0.509 4.846 4.340 -0.005 0.000 0.271 41 L C -0.405 176.554 176.870 0.149 0.000 1.002 41 L CA -1.133 53.745 54.840 0.063 0.000 0.818 41 L CB 1.896 43.962 42.059 0.012 0.000 1.298 41 L HN 0.474 nan 8.230 nan 0.000 0.420 42 D N 1.882 122.454 120.400 0.287 0.000 2.168 42 D HA 0.536 5.173 4.640 -0.005 0.000 0.246 42 D C -0.776 175.623 176.300 0.165 0.000 1.050 42 D CA -0.084 54.053 54.000 0.229 0.000 0.857 42 D CB 2.630 43.613 40.800 0.304 0.000 1.169 42 D HN 0.005 nan 8.370 nan 0.000 0.453 43 V N 3.048 123.014 119.914 0.087 0.000 2.577 43 V HA 0.561 4.678 4.120 -0.005 0.000 0.303 43 V C -0.280 175.836 176.094 0.037 0.000 1.042 43 V CA -0.852 61.503 62.300 0.092 0.000 0.872 43 V CB 1.997 33.876 31.823 0.093 0.000 0.998 43 V HN 0.574 nan 8.190 nan 0.000 0.423 44 R N 3.678 124.198 120.500 0.033 0.000 2.651 44 R HA 0.775 5.112 4.340 -0.005 0.000 0.278 44 R C -0.890 175.394 176.300 -0.026 0.000 1.010 44 R CA -0.989 55.107 56.100 -0.007 0.000 0.896 44 R CB 1.804 32.090 30.300 -0.024 0.000 1.211 44 R HN 0.582 nan 8.270 nan 0.000 0.456 45 M N 3.721 123.306 119.600 -0.025 0.000 2.246 45 M HA 0.179 4.656 4.480 -0.005 0.000 0.350 45 M C -0.284 175.992 176.300 -0.040 0.000 1.406 45 M CA 0.295 55.580 55.300 -0.025 0.000 1.089 45 M CB 0.462 33.069 32.600 0.011 0.000 1.782 45 M HN 0.862 nan 8.290 nan 0.000 0.457 46 I N 2.927 123.456 120.570 -0.068 0.000 2.729 46 I HA 0.155 4.322 4.170 -0.005 0.000 0.256 46 I C 0.264 176.343 176.117 -0.062 0.000 1.115 46 I CA 0.268 61.523 61.300 -0.075 0.000 1.446 46 I CB -0.174 37.757 38.000 -0.114 0.000 1.176 46 I HN 0.897 nan 8.210 nan 0.000 0.446 47 N N -0.206 118.456 118.700 -0.063 0.000 3.261 47 N HA 0.427 5.164 4.740 -0.005 0.000 0.248 47 N C -1.355 174.098 175.510 -0.094 0.000 1.498 47 N CA -0.746 52.266 53.050 -0.065 0.000 0.884 47 N CB 1.129 39.574 38.487 -0.070 0.000 1.428 47 N HN -0.067 nan 8.380 nan 0.000 0.517 48 I N -0.543 119.944 120.570 -0.139 0.000 2.478 48 I HA 0.331 4.498 4.170 -0.005 0.000 0.287 48 I C -0.978 175.024 176.117 -0.193 0.000 1.042 48 I CA -0.452 60.680 61.300 -0.280 0.000 1.067 48 I CB 1.966 39.752 38.000 -0.357 0.000 1.233 48 I HN 0.600 nan 8.210 nan 0.000 0.431 49 E N 5.758 125.847 120.200 -0.184 0.000 2.145 49 E HA 0.643 4.990 4.350 -0.005 0.000 0.262 49 E C -1.025 175.530 176.600 -0.075 0.000 0.883 49 E CA -0.643 55.700 56.400 -0.095 0.000 0.748 49 E CB 1.570 31.231 29.700 -0.065 0.000 1.140 49 E HN 0.726 nan 8.360 nan 0.000 0.417 50 A N 3.305 126.103 122.820 -0.036 0.000 2.260 50 A HA 0.363 4.680 4.320 -0.005 0.000 0.308 50 A C 0.737 178.341 177.584 0.034 0.000 1.254 50 A CA -0.220 51.815 52.037 -0.002 0.000 0.874 50 A CB 0.971 19.980 19.000 0.016 0.000 1.153 50 A HN 0.743 nan 8.150 nan 0.000 0.527 51 S N 2.060 117.779 115.700 0.031 0.000 2.527 51 S HA 0.027 4.494 4.470 -0.005 0.000 0.225 51 S C 1.083 175.720 174.600 0.060 0.000 1.046 51 S CA 0.443 58.669 58.200 0.044 0.000 0.929 51 S CB -0.508 62.708 63.200 0.026 0.000 0.851 51 S HN 0.679 nan 8.310 nan 0.000 0.565 52 Q N 1.582 121.409 119.800 0.046 0.000 3.247 52 Q HA 0.389 4.726 4.340 -0.005 0.000 0.326 52 Q C -0.989 175.038 176.000 0.045 0.000 1.402 52 Q CA -0.298 55.532 55.803 0.044 0.000 0.994 52 Q CB -0.512 28.244 28.738 0.031 0.000 1.647 52 Q HN 0.518 nan 8.270 nan 0.000 0.523 53 L N 1.200 122.461 121.223 0.064 0.000 2.416 53 L HA 0.396 4.733 4.340 -0.005 0.000 0.272 53 L C 0.092 176.977 176.870 0.025 0.000 1.161 53 L CA -0.480 54.385 54.840 0.041 0.000 0.845 53 L CB 0.739 42.820 42.059 0.036 0.000 1.119 53 L HN 0.366 nan 8.230 nan 0.000 0.464 54 A N 3.451 126.270 122.820 -0.002 0.000 2.331 54 A HA 0.458 4.775 4.320 -0.005 0.000 0.320 54 A C -0.344 177.208 177.584 -0.053 0.000 1.138 54 A CA -0.696 51.333 52.037 -0.014 0.000 0.790 54 A CB 0.778 19.773 19.000 -0.008 0.000 1.206 54 A HN 0.762 nan 8.150 nan 0.000 0.470 55 E N 1.014 121.186 120.200 -0.048 0.000 2.413 55 E HA 0.121 4.468 4.350 -0.005 0.000 0.263 55 E C 0.413 176.948 176.600 -0.109 0.000 1.015 55 E CA -0.025 56.330 56.400 -0.075 0.000 0.916 55 E CB 1.436 31.114 29.700 -0.036 0.000 0.947 55 E HN 0.449 nan 8.360 nan 0.000 0.440 56 V N 3.259 123.065 119.914 -0.180 0.000 3.048 56 V HA 0.126 4.243 4.120 -0.005 0.000 0.241 56 V C 0.161 176.208 176.094 -0.078 0.000 1.129 56 V CA 1.225 63.411 62.300 -0.190 0.000 1.128 56 V CB 0.060 31.595 31.823 -0.479 0.000 0.849 56 V HN 0.843 nan 8.190 nan 0.000 0.475 57 R N -1.243 119.248 120.500 -0.015 0.000 2.829 57 R HA 0.434 4.771 4.340 -0.005 0.000 0.284 57 R C -1.726 174.619 176.300 0.074 0.000 1.006 57 R CA -0.336 55.773 56.100 0.014 0.000 0.844 57 R CB 0.890 31.158 30.300 -0.054 0.000 1.309 57 R HN -0.008 nan 8.270 nan 0.000 0.494 58 S N -0.118 115.575 115.700 -0.012 0.000 2.548 58 S HA 0.651 5.118 4.470 -0.005 0.000 0.286 58 S C -1.750 172.913 174.600 0.105 0.000 1.098 58 S CA -0.575 57.696 58.200 0.119 0.000 0.930 58 S CB 1.115 64.402 63.200 0.144 0.000 1.070 58 S HN 0.391 nan 8.310 nan 0.000 0.480 59 Y N 0.313 120.881 120.300 0.446 0.000 2.376 59 Y HA 0.429 4.979 4.550 0.001 0.000 0.340 59 Y C 0.229 176.325 175.900 0.326 0.000 0.965 59 Y CA -0.975 57.374 58.100 0.416 0.000 1.078 59 Y CB 1.264 39.851 38.460 0.212 0.000 1.193 59 Y HN 0.715 nan 8.280 nan 0.000 0.452 60 c N 5.493 124.246 118.600 0.254 0.000 2.482 60 c HA 0.224 4.791 4.570 -0.005 0.000 0.378 60 c C 1.025 175.131 174.090 0.027 0.000 1.284 60 c CA -0.459 55.778 56.329 -0.153 0.000 1.826 60 c CB -1.614 40.469 42.510 -0.712 0.000 2.473 60 c HN 0.936 nan 8.230 nan 0.000 0.562 61 Y N 2.240 122.585 120.300 0.075 0.000 2.449 61 Y HA 0.416 4.963 4.550 -0.004 0.000 0.254 61 Y C 0.848 176.799 175.900 0.084 0.000 1.140 61 Y CA -0.134 58.006 58.100 0.066 0.000 1.272 61 Y CB -0.604 37.895 38.460 0.065 0.000 1.114 61 Y HN 0.794 nan 8.280 nan 0.000 0.525 62 H N 0.743 119.666 119.070 -0.245 0.000 3.108 62 H HA 0.734 5.287 4.556 -0.005 0.000 0.329 62 H C -1.281 173.860 175.328 -0.312 0.000 0.978 62 H CA -0.873 55.068 56.048 -0.178 0.000 1.413 62 H CB 1.309 31.006 29.762 -0.109 0.000 1.670 62 H HN 0.311 nan 8.280 nan 0.000 0.512 63 A N 3.417 126.121 122.820 -0.193 0.000 2.311 63 A HA 0.514 4.831 4.320 -0.005 0.000 0.334 63 A C -0.606 176.648 177.584 -0.549 0.000 1.139 63 A CA -0.657 51.031 52.037 -0.583 0.000 0.830 63 A CB 1.686 20.255 19.000 -0.718 0.000 1.234 63 A HN 0.513 nan 8.150 nan 0.000 0.483 64 S N 0.530 115.833 115.700 -0.661 0.000 2.498 64 S HA 0.550 5.017 4.470 -0.005 0.000 0.317 64 S C -1.141 173.201 174.600 -0.430 0.000 1.090 64 S CA -0.420 57.503 58.200 -0.460 0.000 1.089 64 S CB 0.591 63.556 63.200 -0.391 0.000 0.997 64 S HN 0.720 nan 8.310 nan 0.000 0.470 65 V N 5.746 125.484 119.914 -0.294 0.000 2.357 65 V HA 0.657 4.774 4.120 -0.005 0.000 0.284 65 V C 0.431 176.417 176.094 -0.180 0.000 1.018 65 V CA -0.275 61.885 62.300 -0.233 0.000 0.841 65 V CB 1.045 32.756 31.823 -0.188 0.000 0.991 65 V HN 1.045 nan 8.190 nan 0.000 0.437 66 T N 0.160 114.609 114.554 -0.175 0.000 2.778 66 T HA 0.557 4.904 4.350 -0.005 0.000 0.293 66 T C -0.254 174.398 174.700 -0.080 0.000 1.144 66 T CA -0.411 61.616 62.100 -0.122 0.000 1.010 66 T CB 1.619 70.416 68.868 -0.117 0.000 1.325 66 T HN 0.502 nan 8.240 nan 0.000 0.515 67 D N 0.065 120.452 120.400 -0.022 0.000 2.735 67 D HA -0.142 4.495 4.640 -0.005 0.000 0.235 67 D C -0.441 175.918 176.300 0.097 0.000 1.175 67 D CA 0.427 54.462 54.000 0.059 0.000 0.683 67 D CB -1.577 39.306 40.800 0.139 0.000 1.008 67 D HN 0.685 nan 8.370 nan 0.000 0.416 68 I N 0.495 121.084 120.570 0.031 0.000 2.529 68 I HA 0.212 4.379 4.170 -0.005 0.000 0.284 68 I C 0.971 177.112 176.117 0.039 0.000 1.082 68 I CA -0.063 61.253 61.300 0.026 0.000 1.406 68 I CB 1.143 39.127 38.000 -0.028 0.000 1.405 68 I HN 0.297 nan 8.210 nan 0.000 0.548 69 S N 3.173 118.902 115.700 0.049 0.000 2.546 69 S HA 0.651 5.118 4.470 -0.005 0.000 0.274 69 S C -0.668 173.947 174.600 0.025 0.000 1.121 69 S CA -0.723 57.492 58.200 0.026 0.000 0.887 69 S CB 2.105 65.310 63.200 0.008 0.000 1.094 69 S HN 0.519 nan 8.310 nan 0.000 0.474 70 T N 2.097 116.661 114.554 0.016 0.000 2.841 70 T HA 0.589 4.936 4.350 -0.005 0.000 0.285 70 T C -0.816 173.882 174.700 -0.003 0.000 0.991 70 T CA -0.516 61.593 62.100 0.014 0.000 0.966 70 T CB 1.449 70.334 68.868 0.029 0.000 0.962 70 T HN 0.645 nan 8.240 nan 0.000 0.438 71 V N 2.630 122.532 119.914 -0.019 0.000 2.483 71 V HA 0.849 4.966 4.120 -0.005 0.000 0.295 71 V C 0.073 176.154 176.094 -0.021 0.000 1.035 71 V CA -0.621 61.666 62.300 -0.022 0.000 0.896 71 V CB 1.388 33.190 31.823 -0.036 0.000 0.986 71 V HN 1.094 nan 8.190 nan 0.000 0.447 72 A N 5.759 128.574 122.820 -0.009 0.000 2.401 72 A HA 0.932 5.249 4.320 -0.005 0.000 0.310 72 A C -0.520 177.066 177.584 0.003 0.000 1.075 72 A CA -0.830 51.202 52.037 -0.008 0.000 0.746 72 A CB 1.642 20.645 19.000 0.005 0.000 1.277 72 A HN 0.791 nan 8.150 nan 0.000 0.425 73 R N 0.182 120.686 120.500 0.006 0.000 2.795 73 R HA 0.549 4.886 4.340 -0.005 0.000 0.275 73 R C -1.091 175.235 176.300 0.043 0.000 0.981 73 R CA -0.593 55.521 56.100 0.024 0.000 0.917 73 R CB 1.898 32.211 30.300 0.022 0.000 1.202 73 R HN 0.781 nan 8.270 nan 0.000 0.469 74 c N 2.279 120.914 118.600 0.059 0.000 2.595 74 c HA 0.290 4.857 4.570 -0.005 0.000 0.384 74 c C -1.995 172.157 174.090 0.102 0.000 1.289 74 c CA -1.149 55.229 56.329 0.082 0.000 2.372 74 c CB 0.147 42.717 42.510 0.100 0.000 2.593 74 c HN 0.505 nan 8.230 nan 0.000 0.639 75 P HA 0.161 nan 4.420 nan 0.000 0.268 75 P C 0.605 177.946 177.300 0.068 0.000 1.204 75 P CA 1.543 64.709 63.100 0.110 0.000 0.768 75 P CB 0.325 32.100 31.700 0.125 0.000 0.842 76 T N -1.604 112.957 114.554 0.011 0.000 5.979 76 T HA -0.222 4.125 4.350 -0.005 0.000 0.273 76 T C 0.749 175.437 174.700 -0.021 0.000 2.195 76 T CA 1.448 63.509 62.100 -0.066 0.000 3.693 76 T CB -3.207 65.498 68.868 -0.271 0.000 0.944 76 T HN 0.538 nan 8.240 nan 0.000 1.117 77 T N -0.819 113.754 114.554 0.031 0.000 3.105 77 T HA 0.560 4.907 4.350 -0.005 0.000 0.253 77 T C 1.853 176.571 174.700 0.031 0.000 1.047 77 T CA 0.849 62.971 62.100 0.037 0.000 0.944 77 T CB 0.270 69.173 68.868 0.058 0.000 1.016 77 T HN 2.324 nan 8.240 nan 0.000 0.544 78 G N 1.157 109.978 108.800 0.035 0.000 2.655 78 G HA2 -0.120 3.837 3.960 -0.005 0.000 0.680 78 G HA3 -0.120 3.837 3.960 -0.005 0.000 0.680 78 G C -0.839 174.082 174.900 0.035 0.000 1.302 78 G CA -0.541 44.580 45.100 0.034 0.000 0.872 78 G HN 0.624 nan 8.290 nan 0.000 0.540 79 E N 0.270 120.486 120.200 0.026 0.000 2.316 79 E HA 0.535 4.882 4.350 -0.005 0.000 0.275 79 E C 0.870 177.471 176.600 0.002 0.000 1.029 79 E CA -0.022 56.378 56.400 0.001 0.000 0.871 79 E CB 0.745 30.448 29.700 0.005 0.000 1.022 79 E HN 1.258 nan 8.360 nan 0.000 0.418 80 A N 4.258 127.060 122.820 -0.031 0.000 2.477 80 A HA 0.105 4.422 4.320 -0.005 0.000 0.246 80 A C -0.731 176.876 177.584 0.039 0.000 1.078 80 A CA 0.014 52.046 52.037 -0.008 0.000 0.770 80 A CB 0.230 19.201 19.000 -0.049 0.000 1.011 80 A HN 0.768 nan 8.150 nan 0.000 0.494 81 H N 2.137 121.183 119.070 -0.040 0.000 2.589 81 H HA 0.395 4.948 4.556 -0.005 0.000 0.335 81 H C -0.522 174.787 175.328 -0.033 0.000 1.019 81 H CA -0.557 55.468 56.048 -0.037 0.000 1.213 81 H CB 0.802 30.546 29.762 -0.030 0.000 1.472 81 H HN 0.657 nan 8.280 nan 0.000 0.508 82 N N 3.427 121.819 118.700 -0.514 0.000 2.419 82 N HA -0.012 4.725 4.740 -0.005 0.000 0.264 82 N C 0.838 176.044 175.510 -0.507 0.000 1.031 82 N CA -0.136 52.695 53.050 -0.365 0.000 0.951 82 N CB 0.925 39.284 38.487 -0.213 0.000 1.101 82 N HN 0.943 nan 8.380 nan 0.000 0.488 83 E N 2.594 122.632 120.200 -0.270 0.000 2.401 83 E HA -0.145 4.202 4.350 -0.005 0.000 0.199 83 E C 0.323 176.812 176.600 -0.186 0.000 1.023 83 E CA 0.828 57.132 56.400 -0.161 0.000 0.859 83 E CB 0.132 29.793 29.700 -0.065 0.000 0.780 83 E HN 0.272 nan 8.360 nan 0.000 0.523 84 K N 0.976 121.224 120.400 -0.253 0.000 2.525 84 K HA 0.054 4.371 4.320 -0.005 0.000 0.192 84 K C 1.597 178.086 176.600 -0.185 0.000 1.029 84 K CA 0.235 56.324 56.287 -0.329 0.000 1.029 84 K CB -0.047 32.148 32.500 -0.507 0.000 0.814 84 K HN 0.246 nan 8.250 nan 0.000 0.503 85 R N -0.036 120.372 120.500 -0.153 0.000 2.285 85 R HA 0.003 4.340 4.340 -0.005 0.000 0.213 85 R C 1.797 178.101 176.300 0.007 0.000 1.068 85 R CA 0.823 56.891 56.100 -0.053 0.000 1.004 85 R CB -0.071 30.193 30.300 -0.061 0.000 0.873 85 R HN 0.063 nan 8.270 nan 0.000 0.467 86 A N 0.677 123.491 122.820 -0.010 0.000 2.072 86 A HA -0.062 4.255 4.320 -0.005 0.000 0.216 86 A C 0.617 178.205 177.584 0.008 0.000 1.156 86 A CA 0.334 52.377 52.037 0.011 0.000 0.701 86 A CB 0.140 19.145 19.000 0.009 0.000 0.816 86 A HN 0.055 nan 8.150 nan 0.000 0.458 87 D N 0.074 120.471 120.400 -0.006 0.000 2.313 87 D HA 0.231 4.868 4.640 -0.005 0.000 0.239 87 D C 1.241 177.630 176.300 0.149 0.000 1.142 87 D CA 0.557 54.597 54.000 0.066 0.000 0.847 87 D CB 1.295 42.122 40.800 0.046 0.000 1.082 87 D HN 0.210 nan 8.370 nan 0.000 0.480 88 S N 1.714 117.480 115.700 0.111 0.000 2.547 88 S HA -0.130 4.337 4.470 -0.005 0.000 0.235 88 S C 1.661 176.333 174.600 0.120 0.000 0.980 88 S CA 0.522 58.774 58.200 0.088 0.000 0.941 88 S CB 0.115 63.339 63.200 0.040 0.000 0.763 88 S HN 0.271 nan 8.310 nan 0.000 0.532 89 S N -0.331 115.487 115.700 0.196 0.000 2.528 89 S HA 0.284 4.751 4.470 -0.005 0.000 0.219 89 S C -0.273 174.370 174.600 0.071 0.000 0.985 89 S CA -0.466 57.822 58.200 0.146 0.000 0.914 89 S CB -0.154 63.118 63.200 0.120 0.000 0.776 89 S HN 0.641 nan 8.310 nan 0.000 0.526 90 Y N 0.701 121.040 120.300 0.066 0.000 2.387 90 Y HA 0.536 5.083 4.550 -0.006 0.000 0.336 90 Y C -0.178 175.763 175.900 0.070 0.000 1.067 90 Y CA -0.974 57.168 58.100 0.070 0.000 1.114 90 Y CB 1.481 39.966 38.460 0.042 0.000 1.208 90 Y HN -0.213 nan 8.280 nan 0.000 0.458 91 V N 3.296 123.345 119.914 0.225 0.000 2.394 91 V HA 0.359 4.476 4.120 -0.005 0.000 0.282 91 V C -0.368 175.910 176.094 0.307 0.000 1.031 91 V CA -0.726 61.703 62.300 0.215 0.000 0.881 91 V CB 0.789 32.749 31.823 0.228 0.000 0.982 91 V HN 0.860 nan 8.190 nan 0.000 0.451 92 c N 4.333 123.045 118.600 0.186 0.000 2.667 92 c HA 0.903 5.470 4.570 -0.005 0.000 0.323 92 c C -0.140 173.924 174.090 -0.043 0.000 1.214 92 c CA -0.917 55.493 56.329 0.135 0.000 1.721 92 c CB 1.789 44.328 42.510 0.048 0.000 2.275 92 c HN 0.853 nan 8.230 nan 0.000 0.491 93 K N 1.593 121.934 120.400 -0.099 0.000 2.581 93 K HA 0.318 4.635 4.320 -0.005 0.000 0.249 93 K C -0.919 175.580 176.600 -0.170 0.000 0.966 93 K CA -0.074 56.038 56.287 -0.291 0.000 0.811 93 K CB 0.848 32.846 32.500 -0.837 0.000 1.223 93 K HN 0.665 nan 8.250 nan 0.000 0.438 94 Q N 1.664 121.367 119.800 -0.161 0.000 2.352 94 Q HA 0.491 4.828 4.340 -0.005 0.000 0.260 94 Q C 0.214 176.085 176.000 -0.215 0.000 0.976 94 Q CA 0.246 55.936 55.803 -0.187 0.000 0.881 94 Q CB 1.437 30.073 28.738 -0.168 0.000 1.235 94 Q HN 0.852 nan 8.270 nan 0.000 0.419 95 G N 0.659 109.262 108.800 -0.328 0.000 2.827 95 G HA2 0.745 4.702 3.960 -0.005 0.000 0.296 95 G HA3 0.745 4.702 3.960 -0.005 0.000 0.296 95 G C -1.670 172.887 174.900 -0.572 0.000 1.362 95 G CA -0.549 44.398 45.100 -0.256 0.000 0.809 95 G HN 0.358 nan 8.290 nan 0.000 0.522 96 F N -0.254 119.698 119.950 0.004 0.000 2.601 96 F HA 0.706 5.230 4.527 -0.004 0.000 0.309 96 F C 0.286 176.081 175.800 -0.008 0.000 1.089 96 F CA -0.562 57.438 58.000 0.000 0.000 0.940 96 F CB 2.994 41.993 39.000 -0.003 0.000 1.273 96 F HN 0.649 nan 8.300 nan 0.000 0.450 97 T N -2.129 112.525 114.554 0.166 0.000 2.903 97 T HA 0.436 4.783 4.350 -0.005 0.000 0.299 97 T C -1.362 173.363 174.700 0.041 0.000 1.093 97 T CA -1.129 61.003 62.100 0.054 0.000 1.002 97 T CB 1.878 70.744 68.868 -0.004 0.000 1.127 97 T HN 0.338 nan 8.240 nan 0.000 0.488 98 D N 2.453 122.838 120.400 -0.025 0.000 2.401 98 D HA 0.283 4.920 4.640 -0.005 0.000 0.254 98 D C 0.189 176.487 176.300 -0.004 0.000 1.192 98 D CA -0.012 53.985 54.000 -0.006 0.000 0.885 98 D CB 0.601 41.384 40.800 -0.028 0.000 1.147 98 D HN 0.303 nan 8.370 nan 0.000 0.478 99 R N 1.056 121.570 120.500 0.023 0.000 2.854 99 R HA 0.855 5.192 4.340 -0.005 0.000 0.271 99 R C 0.367 176.604 176.300 -0.104 0.000 0.994 99 R CA -1.024 55.069 56.100 -0.012 0.000 0.945 99 R CB 2.179 32.486 30.300 0.011 0.000 1.194 99 R HN 0.590 nan 8.270 nan 0.000 0.476 100 G N -0.480 108.168 108.800 -0.253 0.000 2.490 100 G HA2 0.202 4.159 3.960 -0.005 0.000 0.308 100 G HA3 0.202 4.159 3.960 -0.005 0.000 0.308 100 G C -0.649 173.982 174.900 -0.449 0.000 1.286 100 G CA -0.650 43.943 45.100 -0.845 0.000 0.825 100 G HN 0.398 nan 8.290 nan 0.000 0.479 101 W N 0.567 121.381 121.300 -0.809 0.000 2.364 101 W HA 0.056 4.713 4.660 -0.005 0.000 0.281 101 W C 2.392 178.828 176.519 -0.139 0.000 1.219 101 W CA 1.392 58.549 57.345 -0.313 0.000 1.220 101 W CB -0.985 28.410 29.460 -0.110 0.000 1.127 101 W HN 0.653 nan 8.180 nan 0.000 0.556 102 G N 0.505 109.387 108.800 0.136 0.000 2.484 102 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.218 102 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.218 102 G C 0.823 175.766 174.900 0.071 0.000 1.130 102 G CA 1.058 46.231 45.100 0.121 0.000 0.784 102 G HN 0.335 nan 8.290 nan 0.000 0.543 103 N N -1.615 117.108 118.700 0.037 0.000 2.497 103 N HA 0.357 5.094 4.740 -0.005 0.000 0.284 103 N C 0.877 176.394 175.510 0.012 0.000 1.459 103 N CA -0.186 52.884 53.050 0.032 0.000 0.899 103 N CB 0.296 38.811 38.487 0.046 0.000 1.316 103 N HN 0.292 nan 8.380 nan 0.000 0.500 104 G N -0.955 107.847 108.800 0.003 0.000 2.144 104 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.218 104 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.218 104 G C -0.321 174.570 174.900 -0.016 0.000 0.988 104 G CA -0.015 45.078 45.100 -0.011 0.000 0.659 104 G HN 0.500 nan 8.290 nan 0.000 0.522 105 c N 0.077 118.665 118.600 -0.020 0.000 2.456 105 c HA 0.716 5.283 4.570 -0.005 0.000 0.325 105 c C 1.972 176.061 174.090 -0.001 0.000 1.217 105 c CA 0.276 56.603 56.329 -0.003 0.000 1.687 105 c CB 1.188 43.705 42.510 0.010 0.000 2.270 105 c HN 0.674 nan 8.230 nan 0.000 0.499 106 G N 0.860 109.632 108.800 -0.046 0.000 2.484 106 G HA2 0.082 4.039 3.960 -0.005 0.000 0.218 106 G HA3 0.082 4.039 3.960 -0.005 0.000 0.218 106 G C 0.141 174.851 174.900 -0.315 0.000 1.130 106 G CA 0.883 45.853 45.100 -0.216 0.000 0.784 106 G HN 0.579 nan 8.290 nan 0.000 0.543 107 F N -1.320 118.698 119.950 0.113 0.000 2.561 107 F HA 0.654 5.178 4.527 -0.005 0.000 0.321 107 F C -0.394 175.374 175.800 -0.054 0.000 1.065 107 F CA -1.609 56.453 58.000 0.104 0.000 0.934 107 F CB 1.672 40.736 39.000 0.107 0.000 1.215 107 F HN -0.195 nan 8.300 nan 0.000 0.471 108 F N 0.667 120.722 119.950 0.175 0.000 2.397 108 F HA 0.748 5.272 4.527 -0.005 0.000 0.331 108 F C 0.751 176.592 175.800 0.069 0.000 1.090 108 F CA 0.010 58.041 58.000 0.052 0.000 1.065 108 F CB 1.518 40.478 39.000 -0.066 0.000 1.184 108 F HN 0.669 nan 8.300 nan 0.000 0.499 109 G N 1.590 110.517 108.800 0.210 0.000 2.302 109 G HA2 0.021 3.978 3.960 -0.005 0.000 0.276 109 G HA3 0.021 3.978 3.960 -0.005 0.000 0.276 109 G C -1.754 173.201 174.900 0.091 0.000 1.316 109 G CA -1.260 43.914 45.100 0.124 0.000 0.988 109 G HN 0.289 nan 8.290 nan 0.000 0.479 110 K N 1.052 121.491 120.400 0.065 0.000 2.338 110 K HA 0.488 4.805 4.320 -0.005 0.000 0.290 110 K C 0.709 177.432 176.600 0.205 0.000 1.069 110 K CA 0.406 56.757 56.287 0.106 0.000 0.941 110 K CB 0.648 33.133 32.500 -0.026 0.000 1.023 110 K HN 0.976 nan 8.250 nan 0.000 0.477 111 G N 1.177 110.095 108.800 0.196 0.000 2.377 111 G HA2 0.146 4.103 3.960 -0.005 0.000 0.299 111 G HA3 0.146 4.103 3.960 -0.005 0.000 0.299 111 G C -0.232 174.769 174.900 0.168 0.000 1.150 111 G CA -0.413 44.787 45.100 0.166 0.000 0.847 111 G HN 0.451 nan 8.290 nan 0.000 0.501 112 S N 0.535 116.274 115.700 0.066 0.000 2.565 112 S HA 0.533 5.000 4.470 -0.005 0.000 0.276 112 S C 0.243 174.743 174.600 -0.166 0.000 1.326 112 S CA -0.596 57.488 58.200 -0.193 0.000 1.045 112 S CB -0.015 63.091 63.200 -0.157 0.000 0.918 112 S HN 0.729 nan 8.310 nan 0.000 0.505 113 I N 0.506 120.918 120.570 -0.264 0.000 2.934 113 I HA 0.771 4.938 4.170 -0.005 0.000 0.306 113 I C -1.557 174.465 176.117 -0.158 0.000 1.110 113 I CA -0.994 60.219 61.300 -0.145 0.000 1.019 113 I CB 2.493 40.446 38.000 -0.079 0.000 1.227 113 I HN 0.437 nan 8.210 nan 0.000 0.434 114 D N 2.207 122.553 120.400 -0.090 0.000 2.686 114 D HA 0.463 5.100 4.640 -0.005 0.000 0.249 114 D C -1.436 174.850 176.300 -0.022 0.000 1.260 114 D CA 0.043 53.997 54.000 -0.077 0.000 0.910 114 D CB 2.278 43.018 40.800 -0.100 0.000 1.323 114 D HN 0.684 nan 8.370 nan 0.000 0.561 115 T N 3.002 117.583 114.554 0.045 0.000 2.792 115 T HA 0.527 4.875 4.350 -0.005 0.000 0.280 115 T C -0.496 174.340 174.700 0.227 0.000 0.990 115 T CA -0.319 61.862 62.100 0.135 0.000 0.960 115 T CB 0.604 69.603 68.868 0.218 0.000 0.939 115 T HN 0.418 nan 8.240 nan 0.000 0.439 116 c N 2.456 121.153 118.600 0.162 0.000 2.667 116 c HA 1.027 5.594 4.570 -0.005 0.000 0.323 116 c C 0.073 174.290 174.090 0.213 0.000 1.214 116 c CA -0.666 55.794 56.329 0.218 0.000 1.721 116 c CB 1.085 43.688 42.510 0.156 0.000 2.275 116 c HN 1.058 nan 8.230 nan 0.000 0.491 117 A N 1.434 124.406 122.820 0.253 0.000 2.566 117 A HA 0.651 4.969 4.320 -0.005 0.000 0.297 117 A C -1.106 176.408 177.584 -0.116 0.000 1.059 117 A CA -0.536 51.555 52.037 0.090 0.000 0.691 117 A CB 0.928 19.870 19.000 -0.095 0.000 1.282 117 A HN 0.855 nan 8.150 nan 0.000 0.401 118 K N 1.524 121.618 120.400 -0.510 0.000 2.368 118 K HA 0.364 4.681 4.320 -0.005 0.000 0.282 118 K C -1.381 175.031 176.600 -0.314 0.000 1.035 118 K CA 0.032 55.799 56.287 -0.867 0.000 0.973 118 K CB 0.320 32.299 32.500 -0.868 0.000 0.957 118 K HN 0.585 nan 8.250 nan 0.000 0.474 119 F N 3.781 123.529 119.950 -0.337 0.000 2.426 119 F HA 0.269 4.791 4.527 -0.008 0.000 0.348 119 F C -0.649 175.033 175.800 -0.197 0.000 1.124 119 F CA -0.287 57.579 58.000 -0.224 0.000 1.008 119 F CB 1.150 40.056 39.000 -0.156 0.000 1.139 119 F HN 0.557 nan 8.300 nan 0.000 0.452 120 S N 4.805 120.195 115.700 -0.518 0.000 2.570 120 S HA 0.496 4.963 4.470 -0.005 0.000 0.286 120 S C -1.166 173.030 174.600 -0.674 0.000 1.099 120 S CA -0.940 57.054 58.200 -0.345 0.000 0.913 120 S CB 1.245 64.321 63.200 -0.207 0.000 1.085 120 S HN 0.833 nan 8.310 nan 0.000 0.480 121 c N 2.798 121.141 118.600 -0.428 0.000 2.265 121 c HA 0.583 5.150 4.570 -0.005 0.000 0.332 121 c C 1.672 175.573 174.090 -0.315 0.000 1.248 121 c CA -0.061 55.958 56.329 -0.517 0.000 1.727 121 c CB -0.485 41.684 42.510 -0.568 0.000 2.348 121 c HN 1.036 nan 8.230 nan 0.000 0.519 122 T N 2.691 117.004 114.554 -0.402 0.000 2.809 122 T HA 0.049 4.396 4.350 -0.005 0.000 0.260 122 T C 0.503 175.061 174.700 -0.237 0.000 1.039 122 T CA 1.094 62.996 62.100 -0.331 0.000 1.141 122 T CB 0.045 68.599 68.868 -0.524 0.000 0.869 122 T HN 0.715 nan 8.240 nan 0.000 0.437 123 S N 1.155 116.658 115.700 -0.328 0.000 2.571 123 S HA 0.531 4.998 4.470 -0.005 0.000 0.284 123 S C -0.989 173.161 174.600 -0.749 0.000 1.128 123 S CA -1.107 56.837 58.200 -0.428 0.000 0.970 123 S CB 2.115 65.077 63.200 -0.396 0.000 1.039 123 S HN 0.479 nan 8.310 nan 0.000 0.485 124 K N 0.270 120.454 120.400 -0.361 0.000 2.426 124 K HA 0.876 5.193 4.320 -0.005 0.000 0.251 124 K C -1.142 175.629 176.600 0.285 0.000 0.941 124 K CA -1.102 55.150 56.287 -0.058 0.000 0.808 124 K CB 1.992 34.651 32.500 0.264 0.000 1.265 124 K HN 0.509 nan 8.250 nan 0.000 0.432 125 A N 3.614 126.742 122.820 0.514 0.000 2.290 125 A HA 0.545 4.862 4.320 -0.005 0.000 0.310 125 A C -0.437 177.418 177.584 0.451 0.000 1.202 125 A CA -0.971 51.387 52.037 0.534 0.000 0.837 125 A CB 0.079 19.413 19.000 0.558 0.000 1.139 125 A HN 0.725 nan 8.150 nan 0.000 0.509 126 I N 2.503 123.277 120.570 0.340 0.000 2.354 126 I HA 0.414 4.581 4.170 -0.005 0.000 0.292 126 I C 0.864 177.090 176.117 0.182 0.000 0.989 126 I CA -0.388 61.062 61.300 0.249 0.000 1.188 126 I CB 1.897 39.990 38.000 0.156 0.000 1.342 126 I HN 0.706 nan 8.210 nan 0.000 0.457 127 G N 6.465 115.366 108.800 0.168 0.000 2.319 127 G HA2 0.586 4.543 3.960 -0.005 0.000 0.308 127 G HA3 0.586 4.543 3.960 -0.005 0.000 0.308 127 G C -0.373 174.329 174.900 -0.329 0.000 1.117 127 G CA -0.521 44.437 45.100 -0.236 0.000 0.903 127 G HN 0.574 nan 8.290 nan 0.000 0.436 128 R N 0.774 121.102 120.500 -0.288 0.000 2.778 128 R HA 0.646 4.984 4.340 -0.005 0.000 0.277 128 R C -0.586 175.639 176.300 -0.125 0.000 0.977 128 R CA -0.737 55.235 56.100 -0.213 0.000 0.950 128 R CB 2.303 32.499 30.300 -0.173 0.000 1.165 128 R HN 0.489 nan 8.270 nan 0.000 0.474 129 T N 1.821 116.336 114.554 -0.065 0.000 2.855 129 T HA 0.540 4.887 4.350 -0.005 0.000 0.281 129 T C -0.222 174.506 174.700 0.047 0.000 1.007 129 T CA -0.652 61.495 62.100 0.079 0.000 1.009 129 T CB 0.655 69.585 68.868 0.104 0.000 0.983 129 T HN 0.341 nan 8.240 nan 0.000 0.455 130 I N 4.050 124.649 120.570 0.049 0.000 2.385 130 I HA 0.327 4.494 4.170 -0.005 0.000 0.294 130 I C 0.378 176.498 176.117 0.004 0.000 0.988 130 I CA -0.737 60.579 61.300 0.026 0.000 1.265 130 I CB 1.580 39.600 38.000 0.033 0.000 1.388 130 I HN 0.531 nan 8.210 nan 0.000 0.480 131 Q N 7.522 127.329 119.800 0.012 0.000 2.303 131 Q HA 0.242 4.579 4.340 -0.005 0.000 0.257 131 Q C -1.627 174.380 176.000 0.012 0.000 0.941 131 Q CA -1.765 54.044 55.803 0.009 0.000 0.931 131 Q CB 1.685 30.432 28.738 0.015 0.000 1.215 131 Q HN 0.400 nan 8.270 nan 0.000 0.437 132 P HA -0.190 nan 4.420 nan 0.000 0.223 132 P C 0.186 177.511 177.300 0.041 0.000 1.144 132 P CA 1.256 64.370 63.100 0.022 0.000 0.783 132 P CB 0.436 32.144 31.700 0.013 0.000 0.771 133 E N -0.720 119.499 120.200 0.033 0.000 2.442 133 E HA 0.028 4.375 4.350 -0.005 0.000 0.195 133 E C 0.286 176.910 176.600 0.040 0.000 1.030 133 E CA 0.105 56.528 56.400 0.039 0.000 0.869 133 E CB -0.073 29.645 29.700 0.029 0.000 0.857 133 E HN 0.272 nan 8.360 nan 0.000 0.505 134 N N 1.057 119.777 118.700 0.032 0.000 2.839 134 N HA 0.219 4.956 4.740 -0.005 0.000 0.314 134 N C -0.732 174.788 175.510 0.017 0.000 1.449 134 N CA 0.200 53.267 53.050 0.027 0.000 1.050 134 N CB 0.564 39.066 38.487 0.024 0.000 1.364 134 N HN 0.082 nan 8.380 nan 0.000 0.512 135 I N 0.616 121.200 120.570 0.023 0.000 2.439 135 I HA 0.217 4.384 4.170 -0.005 0.000 0.283 135 I C -0.038 176.066 176.117 -0.023 0.000 1.023 135 I CA -0.565 60.717 61.300 -0.029 0.000 1.100 135 I CB 1.654 39.637 38.000 -0.028 0.000 1.238 135 I HN -0.283 nan 8.210 nan 0.000 0.445 136 K N 5.952 126.307 120.400 -0.075 0.000 2.227 136 K HA 0.430 4.747 4.320 -0.005 0.000 0.280 136 K C -1.343 175.175 176.600 -0.137 0.000 1.041 136 K CA -0.517 55.757 56.287 -0.023 0.000 0.905 136 K CB 1.197 33.690 32.500 -0.011 0.000 1.068 136 K HN 0.360 nan 8.250 nan 0.000 0.470 137 Y N 2.212 122.512 120.300 -0.000 0.000 2.341 137 Y HA 0.197 4.745 4.550 -0.004 0.000 0.340 137 Y C 0.339 176.186 175.900 -0.089 0.000 0.997 137 Y CA -0.451 57.631 58.100 -0.030 0.000 1.149 137 Y CB 1.227 39.681 38.460 -0.011 0.000 1.171 137 Y HN 0.339 nan 8.280 nan 0.000 0.494 138 K N 3.210 123.597 120.400 -0.022 0.000 2.235 138 K HA 0.721 5.038 4.320 -0.005 0.000 0.266 138 K C -1.700 174.753 176.600 -0.244 0.000 0.980 138 K CA -0.535 55.662 56.287 -0.149 0.000 0.849 138 K CB 0.951 33.377 32.500 -0.124 0.000 1.098 138 K HN 0.509 nan 8.250 nan 0.000 0.445 139 V N 2.586 122.177 119.914 -0.538 0.000 2.709 139 V HA 0.542 4.660 4.120 -0.005 0.000 0.308 139 V C 0.098 175.860 176.094 -0.554 0.000 1.062 139 V CA -0.979 60.964 62.300 -0.595 0.000 0.901 139 V CB 1.905 33.227 31.823 -0.835 0.000 1.003 139 V HN 0.934 nan 8.190 nan 0.000 0.425 140 G N 3.273 111.957 108.800 -0.192 0.000 2.356 140 G HA2 0.746 4.703 3.960 -0.005 0.000 0.322 140 G HA3 0.746 4.703 3.960 -0.005 0.000 0.322 140 G C -1.146 173.862 174.900 0.180 0.000 1.125 140 G CA -0.445 44.663 45.100 0.012 0.000 0.885 140 G HN 0.690 nan 8.290 nan 0.000 0.467 141 I N 1.540 122.298 120.570 0.314 0.000 2.608 141 I HA 0.797 4.964 4.170 -0.005 0.000 0.295 141 I C -1.743 174.609 176.117 0.391 0.000 1.049 141 I CA -1.386 60.110 61.300 0.328 0.000 1.063 141 I CB 2.163 40.359 38.000 0.327 0.000 1.248 141 I HN 0.421 nan 8.210 nan 0.000 0.424 142 F N 7.671 127.721 119.950 0.167 0.000 2.569 142 F HA 0.606 5.130 4.527 -0.005 0.000 0.312 142 F C -1.815 173.994 175.800 0.014 0.000 1.109 142 F CA -0.692 57.386 58.000 0.131 0.000 0.919 142 F CB 1.678 40.758 39.000 0.133 0.000 1.211 142 F HN 0.175 nan 8.300 nan 0.000 0.446 143 V N 6.445 125.804 119.914 -0.924 0.000 2.435 143 V HA 0.334 4.451 4.120 -0.005 0.000 0.290 143 V C -0.084 175.208 176.094 -1.336 0.000 1.030 143 V CA -0.446 61.310 62.300 -0.906 0.000 0.881 143 V CB 0.931 32.269 31.823 -0.809 0.000 0.983 143 V HN 0.839 nan 8.190 nan 0.000 0.445 144 H N 6.190 124.748 119.070 -0.853 0.000 4.160 144 H HA 0.154 4.707 4.556 -0.005 0.000 0.191 144 H C 0.880 176.070 175.328 -0.229 0.000 1.546 144 H CA 0.504 56.297 56.048 -0.425 0.000 1.415 144 H CB 0.009 29.725 29.762 -0.077 0.000 1.703 144 H HN 0.871 nan 8.280 nan 0.000 0.771 145 G N 0.624 109.283 108.800 -0.234 0.000 2.582 145 G HA2 0.028 3.985 3.960 -0.005 0.000 0.232 145 G HA3 0.028 3.985 3.960 -0.005 0.000 0.232 145 G C -0.061 174.923 174.900 0.139 0.000 1.458 145 G CA -0.530 44.592 45.100 0.036 0.000 1.062 145 G HN 0.258 nan 8.290 nan 0.000 0.566 146 T N 0.648 115.316 114.554 0.190 0.000 2.834 146 T HA 0.478 4.825 4.350 -0.005 0.000 0.298 146 T C 0.461 175.273 174.700 0.186 0.000 0.966 146 T CA 0.437 62.654 62.100 0.195 0.000 1.141 146 T CB 0.579 69.567 68.868 0.201 0.000 0.905 146 T HN 0.855 nan 8.240 nan 0.000 0.535 147 T N -0.582 114.095 114.554 0.206 0.000 2.816 147 T HA 0.764 5.111 4.350 -0.005 0.000 0.299 147 T C -0.202 174.610 174.700 0.187 0.000 1.230 147 T CA -1.008 61.221 62.100 0.215 0.000 1.007 147 T CB 1.870 70.926 68.868 0.313 0.000 1.289 147 T HN 0.596 nan 8.240 nan 0.000 0.508 148 T N -1.558 113.093 114.554 0.161 0.000 2.949 148 T HA 0.552 4.899 4.350 -0.005 0.000 0.287 148 T C 1.295 176.064 174.700 0.115 0.000 1.034 148 T CA -0.343 61.829 62.100 0.121 0.000 1.018 148 T CB 1.337 70.262 68.868 0.095 0.000 1.135 148 T HN 0.489 nan 8.240 nan 0.000 0.532 149 S N 0.218 115.962 115.700 0.074 0.000 2.374 149 S HA -0.135 4.332 4.470 -0.005 0.000 0.227 149 S C 1.891 176.526 174.600 0.059 0.000 1.037 149 S CA 1.624 59.850 58.200 0.045 0.000 1.024 149 S CB -0.491 62.728 63.200 0.033 0.000 0.861 149 S HN 0.800 nan 8.310 nan 0.000 0.456 150 E N 1.179 121.417 120.200 0.064 0.000 2.072 150 E HA -0.143 4.204 4.350 -0.005 0.000 0.191 150 E C 1.576 178.221 176.600 0.074 0.000 0.985 150 E CA 1.311 57.747 56.400 0.059 0.000 0.801 150 E CB -0.205 29.526 29.700 0.052 0.000 0.750 150 E HN 0.608 nan 8.360 nan 0.000 0.452 151 N N -0.473 118.282 118.700 0.093 0.000 2.236 151 N HA -0.087 4.650 4.740 -0.005 0.000 0.196 151 N C 1.276 176.851 175.510 0.108 0.000 1.114 151 N CA 0.354 53.460 53.050 0.094 0.000 0.859 151 N CB -0.300 38.236 38.487 0.082 0.000 0.982 151 N HN 0.151 nan 8.380 nan 0.000 0.493 152 H N 0.170 119.242 119.070 0.004 0.000 2.353 152 H HA 0.011 4.564 4.556 -0.005 0.000 0.298 152 H C 1.546 176.745 175.328 -0.215 0.000 1.103 152 H CA 2.379 58.377 56.048 -0.084 0.000 1.293 152 H CB -0.323 29.370 29.762 -0.115 0.000 1.372 152 H HN 0.366 nan 8.280 nan 0.000 0.501 153 G N -0.559 108.218 108.800 -0.038 0.000 3.371 153 G HA2 -0.065 3.892 3.960 -0.005 0.000 0.248 153 G HA3 -0.065 3.892 3.960 -0.005 0.000 0.248 153 G C -0.052 174.994 174.900 0.243 0.000 1.161 153 G CA -0.361 44.658 45.100 -0.135 0.000 0.796 153 G HN 0.330 nan 8.290 nan 0.000 0.539 154 N N 0.546 119.420 118.700 0.290 0.000 2.500 154 N HA 0.088 4.825 4.740 -0.005 0.000 0.236 154 N C 0.579 176.217 175.510 0.213 0.000 1.022 154 N CA -0.645 52.556 53.050 0.252 0.000 0.935 154 N CB 0.884 39.441 38.487 0.118 0.000 1.147 154 N HN 0.162 nan 8.380 nan 0.000 0.512 155 Y N 4.186 124.443 120.300 -0.073 0.000 2.070 155 Y HA -0.301 4.247 4.550 -0.005 0.000 0.280 155 Y C 2.490 178.180 175.900 -0.350 0.000 1.148 155 Y CA 2.679 60.353 58.100 -0.710 0.000 1.125 155 Y CB -0.451 37.601 38.460 -0.680 0.000 0.975 155 Y HN 0.660 nan 8.280 nan 0.000 0.492 156 S N 0.358 115.907 115.700 -0.252 0.000 2.383 156 S HA -0.244 4.223 4.470 -0.005 0.000 0.229 156 S C 2.211 176.676 174.600 -0.225 0.000 1.030 156 S CA 1.215 59.255 58.200 -0.267 0.000 1.002 156 S CB -1.217 61.939 63.200 -0.073 0.000 0.829 156 S HN 0.567 nan 8.310 nan 0.000 0.467 157 A N 1.519 124.263 122.820 -0.127 0.000 1.898 157 A HA -0.064 4.253 4.320 -0.005 0.000 0.216 157 A C 2.424 179.964 177.584 -0.073 0.000 1.181 157 A CA 1.404 53.404 52.037 -0.061 0.000 0.620 157 A CB -0.602 18.403 19.000 0.008 0.000 0.819 157 A HN 0.503 nan 8.150 nan 0.000 0.442 158 Q N -0.302 119.433 119.800 -0.109 0.000 2.123 158 Q HA -0.049 4.288 4.340 -0.005 0.000 0.199 158 Q C 2.315 178.214 176.000 -0.167 0.000 0.966 158 Q CA 1.348 57.123 55.803 -0.047 0.000 0.845 158 Q CB -0.949 27.870 28.738 0.136 0.000 0.907 158 Q HN 0.454 nan 8.270 nan 0.000 0.439 159 V N 0.998 120.666 119.914 -0.410 0.000 2.332 159 V HA -0.247 3.870 4.120 -0.005 0.000 0.248 159 V C 2.350 178.338 176.094 -0.176 0.000 1.055 159 V CA 2.028 64.108 62.300 -0.366 0.000 1.038 159 V CB -1.382 30.107 31.823 -0.558 0.000 0.651 159 V HN 0.462 nan 8.190 nan 0.000 0.450 160 G N -0.147 108.563 108.800 -0.151 0.000 2.574 160 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.220 160 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.220 160 G C 1.366 176.248 174.900 -0.029 0.000 1.173 160 G CA 1.084 46.141 45.100 -0.072 0.000 0.772 160 G HN 0.724 nan 8.290 nan 0.000 0.585 161 A N -0.621 122.193 122.820 -0.010 0.000 2.370 161 A HA 0.543 4.860 4.320 -0.005 0.000 0.238 161 A C 1.413 179.031 177.584 0.057 0.000 1.289 161 A CA 1.041 53.100 52.037 0.036 0.000 0.885 161 A CB -0.215 18.826 19.000 0.067 0.000 0.961 161 A HN 0.795 nan 8.150 nan 0.000 0.499 162 S N -0.961 114.750 115.700 0.019 0.000 3.641 162 S HA -0.202 4.265 4.470 -0.005 0.000 0.346 162 S C 0.671 175.295 174.600 0.040 0.000 1.074 162 S CA 1.396 59.620 58.200 0.041 0.000 1.026 162 S CB -1.575 61.678 63.200 0.088 0.000 0.908 162 S HN 0.856 nan 8.310 nan 0.000 0.479 163 Q N -1.050 118.740 119.800 -0.016 0.000 2.149 163 Q HA 0.563 4.900 4.340 -0.005 0.000 0.221 163 Q C 0.175 176.159 176.000 -0.026 0.000 0.807 163 Q CA 0.574 56.314 55.803 -0.106 0.000 1.000 163 Q CB 1.338 30.020 28.738 -0.093 0.000 1.157 163 Q HN 0.645 nan 8.270 nan 0.000 0.487 164 A N 0.316 123.142 122.820 0.009 0.000 2.594 164 A HA 0.909 5.226 4.320 -0.005 0.000 0.295 164 A C -1.686 175.938 177.584 0.066 0.000 1.071 164 A CA -0.306 51.793 52.037 0.103 0.000 0.685 164 A CB 1.561 20.605 19.000 0.073 0.000 1.285 164 A HN 0.103 nan 8.150 nan 0.000 0.405 165 A N 0.805 123.766 122.820 0.235 0.000 2.609 165 A HA 0.844 5.161 4.320 -0.005 0.000 0.291 165 A C -1.124 176.673 177.584 0.356 0.000 1.096 165 A CA -0.640 51.565 52.037 0.280 0.000 0.684 165 A CB 1.363 20.490 19.000 0.212 0.000 1.282 165 A HN 0.729 nan 8.150 nan 0.000 0.412 166 K N -0.181 120.397 120.400 0.296 0.000 2.385 166 K HA 0.815 5.132 4.320 -0.005 0.000 0.248 166 K C -1.411 175.322 176.600 0.221 0.000 0.955 166 K CA -0.407 55.947 56.287 0.112 0.000 0.816 166 K CB 2.262 34.727 32.500 -0.059 0.000 1.250 166 K HN 0.794 nan 8.250 nan 0.000 0.434 167 F N -2.606 117.366 119.950 0.037 0.000 2.741 167 F HA 0.495 5.019 4.527 -0.005 0.000 0.311 167 F C -1.296 174.529 175.800 0.042 0.000 1.149 167 F CA -0.890 57.133 58.000 0.038 0.000 0.930 167 F CB 1.436 40.460 39.000 0.041 0.000 1.312 167 F HN 0.244 nan 8.300 nan 0.000 0.450 168 T N 2.013 116.732 114.554 0.275 0.000 2.863 168 T HA 0.681 5.028 4.350 -0.005 0.000 0.285 168 T C -1.010 173.850 174.700 0.267 0.000 1.009 168 T CA -0.598 61.600 62.100 0.163 0.000 0.989 168 T CB 1.721 70.649 68.868 0.100 0.000 1.004 168 T HN 1.107 nan 8.240 nan 0.000 0.455 169 V N 0.868 120.925 119.914 0.238 0.000 2.680 169 V HA 0.992 5.109 4.120 -0.005 0.000 0.309 169 V C -0.151 176.070 176.094 0.210 0.000 1.052 169 V CA -0.736 61.691 62.300 0.211 0.000 0.908 169 V CB 1.501 33.439 31.823 0.190 0.000 1.001 169 V HN 1.021 nan 8.190 nan 0.000 0.431 170 T N 0.959 115.605 114.554 0.153 0.000 2.907 170 T HA 0.688 5.035 4.350 -0.005 0.000 0.290 170 T C -2.226 172.543 174.700 0.114 0.000 1.066 170 T CA -1.947 60.242 62.100 0.150 0.000 1.012 170 T CB 2.045 70.974 68.868 0.101 0.000 1.184 170 T HN 0.408 nan 8.240 nan 0.000 0.522 171 P HA -0.083 nan 4.420 nan 0.000 0.216 171 P C 1.300 178.629 177.300 0.049 0.000 1.153 171 P CA 1.237 64.381 63.100 0.073 0.000 0.858 171 P CB -0.048 31.695 31.700 0.071 0.000 0.789 172 N N -1.037 117.693 118.700 0.049 0.000 2.244 172 N HA -0.037 4.700 4.740 -0.005 0.000 0.183 172 N C 0.249 175.779 175.510 0.033 0.000 1.016 172 N CA 0.902 53.973 53.050 0.036 0.000 0.866 172 N CB -0.112 38.396 38.487 0.035 0.000 0.980 172 N HN -0.047 nan 8.380 nan 0.000 0.430 173 A N -0.258 122.589 122.820 0.044 0.000 3.159 173 A HA 0.373 4.690 4.320 -0.005 0.000 0.330 173 A C -2.099 175.514 177.584 0.049 0.000 1.032 173 A CA -0.973 51.089 52.037 0.041 0.000 0.841 173 A CB 0.702 19.729 19.000 0.045 0.000 1.093 173 A HN 0.157 nan 8.150 nan 0.000 0.478 174 P HA 0.031 nan 4.420 nan 0.000 0.245 174 P C 0.507 177.816 177.300 0.016 0.000 1.206 174 P CA 0.680 63.796 63.100 0.027 0.000 0.781 174 P CB 0.487 32.189 31.700 0.004 0.000 0.994 175 S N -0.234 115.470 115.700 0.006 0.000 2.482 175 S HA 0.548 5.015 4.470 -0.005 0.000 0.303 175 S C -0.940 173.642 174.600 -0.029 0.000 1.091 175 S CA -0.589 57.600 58.200 -0.019 0.000 1.057 175 S CB 1.103 64.283 63.200 -0.033 0.000 1.031 175 S HN -0.204 nan 8.310 nan 0.000 0.485 176 V N 4.022 123.886 119.914 -0.084 0.000 2.623 176 V HA 0.499 4.617 4.120 -0.005 0.000 0.304 176 V C -0.046 175.929 176.094 -0.199 0.000 1.054 176 V CA -0.844 61.373 62.300 -0.138 0.000 0.882 176 V CB 1.977 33.678 31.823 -0.203 0.000 1.002 176 V HN 1.007 nan 8.190 nan 0.000 0.424 177 T N 3.266 117.739 114.554 -0.135 0.000 2.799 177 T HA 0.828 5.175 4.350 -0.005 0.000 0.286 177 T C -0.706 173.916 174.700 -0.131 0.000 0.973 177 T CA -0.591 61.434 62.100 -0.124 0.000 1.035 177 T CB 1.181 70.007 68.868 -0.069 0.000 0.932 177 T HN 0.725 nan 8.240 nan 0.000 0.469 178 L N -0.022 121.116 121.223 -0.142 0.000 2.438 178 L HA 0.694 5.031 4.340 -0.005 0.000 0.270 178 L C -0.509 176.332 176.870 -0.049 0.000 0.972 178 L CA -1.256 53.526 54.840 -0.098 0.000 0.831 178 L CB 1.554 43.530 42.059 -0.140 0.000 1.273 178 L HN 0.470 nan 8.230 nan 0.000 0.405 179 K N 3.797 124.186 120.400 -0.019 0.000 2.298 179 K HA 0.504 4.821 4.320 -0.005 0.000 0.280 179 K C -0.465 176.147 176.600 0.019 0.000 1.032 179 K CA -0.178 56.110 56.287 0.002 0.000 0.958 179 K CB 1.305 33.807 32.500 0.005 0.000 0.978 179 K HN 0.656 nan 8.250 nan 0.000 0.472 180 L N 3.065 124.314 121.223 0.043 0.000 2.999 180 L HA 0.203 4.540 4.340 -0.005 0.000 0.263 180 L C 0.837 177.796 176.870 0.148 0.000 1.320 180 L CA -0.401 54.485 54.840 0.076 0.000 0.913 180 L CB 0.072 42.163 42.059 0.052 0.000 1.296 180 L HN 1.104 nan 8.230 nan 0.000 0.546 181 G N 0.600 109.448 108.800 0.081 0.000 2.583 181 G HA2 -0.359 3.598 3.960 -0.005 0.000 0.292 181 G HA3 -0.359 3.598 3.960 -0.005 0.000 0.292 181 G C 0.456 175.365 174.900 0.014 0.000 1.203 181 G CA 0.456 45.589 45.100 0.054 0.000 0.987 181 G HN 0.405 nan 8.290 nan 0.000 0.554 182 D N 0.145 120.505 120.400 -0.068 0.000 2.350 182 D HA 0.051 4.689 4.640 -0.005 0.000 0.216 182 D C 1.905 178.058 176.300 -0.245 0.000 0.968 182 D CA 1.027 54.921 54.000 -0.176 0.000 0.894 182 D CB -0.171 40.472 40.800 -0.261 0.000 0.909 182 D HN 0.493 nan 8.370 nan 0.000 0.520 183 Y N 0.208 120.477 120.300 -0.051 0.000 2.583 183 Y HA 0.169 4.716 4.550 -0.005 0.000 0.293 183 Y C 2.058 177.933 175.900 -0.042 0.000 1.157 183 Y CA 0.410 58.476 58.100 -0.056 0.000 1.315 183 Y CB 0.058 38.479 38.460 -0.065 0.000 1.021 183 Y HN 0.030 nan 8.280 nan 0.000 0.536 184 G N 0.658 109.504 108.800 0.077 0.000 2.596 184 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.258 184 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.258 184 G C -0.333 174.592 174.900 0.041 0.000 1.207 184 G CA 0.084 45.209 45.100 0.041 0.000 0.954 184 G HN 0.336 nan 8.290 nan 0.000 0.551 185 E N -0.961 119.255 120.200 0.026 0.000 2.372 185 E HA 0.550 4.897 4.350 -0.005 0.000 0.279 185 E C -0.746 175.849 176.600 -0.008 0.000 0.946 185 E CA -0.458 55.943 56.400 0.002 0.000 0.769 185 E CB 2.267 31.962 29.700 -0.008 0.000 1.230 185 E HN 1.567 nan 8.360 nan 0.000 0.442 186 V N 0.081 119.974 119.914 -0.035 0.000 2.823 186 V HA 0.773 4.890 4.120 -0.005 0.000 0.312 186 V C -0.638 175.402 176.094 -0.091 0.000 1.072 186 V CA -0.419 61.854 62.300 -0.045 0.000 0.937 186 V CB 1.723 33.521 31.823 -0.041 0.000 1.013 186 V HN 0.662 nan 8.190 nan 0.000 0.430 187 T N 4.845 119.355 114.554 -0.074 0.000 2.856 187 T HA 0.787 5.134 4.350 -0.005 0.000 0.283 187 T C -0.836 173.804 174.700 -0.101 0.000 1.008 187 T CA -0.280 61.756 62.100 -0.106 0.000 0.997 187 T CB 1.434 70.261 68.868 -0.069 0.000 0.992 187 T HN 0.612 nan 8.240 nan 0.000 0.454 188 L N 3.198 124.335 121.223 -0.145 0.000 2.316 188 L HA 0.407 4.744 4.340 -0.005 0.000 0.280 188 L C -0.569 176.267 176.870 -0.056 0.000 1.006 188 L CA -0.564 54.230 54.840 -0.077 0.000 0.836 188 L CB 1.327 43.358 42.059 -0.047 0.000 1.221 188 L HN 0.511 nan 8.230 nan 0.000 0.418 189 D N 2.512 122.880 120.400 -0.053 0.000 2.380 189 D HA 0.342 4.979 4.640 -0.005 0.000 0.230 189 D C -0.399 175.869 176.300 -0.052 0.000 1.154 189 D CA -0.038 53.927 54.000 -0.058 0.000 0.859 189 D CB 0.744 41.492 40.800 -0.088 0.000 1.045 189 D HN 0.378 nan 8.370 nan 0.000 0.495 190 c N 1.474 120.050 118.600 -0.040 0.000 2.423 190 c HA 0.482 5.049 4.570 -0.005 0.000 0.378 190 c C 0.610 174.653 174.090 -0.078 0.000 1.244 190 c CA -0.847 55.443 56.329 -0.065 0.000 1.978 190 c CB 0.972 43.434 42.510 -0.079 0.000 2.252 190 c HN 0.492 nan 8.230 nan 0.000 0.526 191 E N 0.651 120.787 120.200 -0.106 0.000 2.916 191 E HA 0.182 4.529 4.350 -0.005 0.000 0.217 191 E C -2.137 174.391 176.600 -0.120 0.000 1.100 191 E CA -1.166 55.185 56.400 -0.081 0.000 0.891 191 E CB 0.764 30.433 29.700 -0.051 0.000 1.311 191 E HN 0.433 nan 8.360 nan 0.000 0.421 192 P HA -0.071 nan 4.420 nan 0.000 0.223 192 P C 1.069 178.410 177.300 0.068 0.000 1.151 192 P CA 0.652 63.670 63.100 -0.137 0.000 0.787 192 P CB 0.296 32.019 31.700 0.037 0.000 0.788 193 R N -0.848 119.677 120.500 0.042 0.000 2.193 193 R HA 0.152 4.489 4.340 -0.005 0.000 0.213 193 R C 0.728 177.057 176.300 0.049 0.000 1.055 193 R CA 0.795 56.929 56.100 0.056 0.000 0.995 193 R CB -0.168 30.151 30.300 0.033 0.000 0.893 193 R HN 0.084 nan 8.270 nan 0.000 0.459 194 S N -0.382 115.339 115.700 0.034 0.000 2.506 194 S HA 0.194 4.661 4.470 -0.005 0.000 0.245 194 S C 0.751 175.397 174.600 0.077 0.000 1.088 194 S CA -0.271 57.953 58.200 0.040 0.000 1.099 194 S CB 1.437 64.652 63.200 0.025 0.000 0.805 194 S HN 0.460 nan 8.310 nan 0.000 0.461 195 G N 0.762 109.630 108.800 0.112 0.000 2.728 195 G HA2 0.408 4.365 3.960 -0.005 0.000 0.203 195 G HA3 0.408 4.365 3.960 -0.005 0.000 0.203 195 G C 0.082 175.127 174.900 0.241 0.000 1.073 195 G CA 0.011 45.223 45.100 0.187 0.000 0.778 195 G HN 0.405 nan 8.290 nan 0.000 0.553 196 L N 0.565 121.911 121.223 0.206 0.000 2.431 196 L HA 0.377 4.714 4.340 -0.005 0.000 0.266 196 L C -0.937 175.999 176.870 0.111 0.000 0.978 196 L CA -1.040 53.910 54.840 0.183 0.000 0.822 196 L CB 2.359 44.542 42.059 0.206 0.000 1.310 196 L HN -0.127 nan 8.230 nan 0.000 0.409 197 N N 0.991 119.763 118.700 0.121 0.000 3.193 197 N HA -0.042 4.695 4.740 -0.005 0.000 0.312 197 N C 1.187 176.590 175.510 -0.177 0.000 1.261 197 N CA 0.274 53.343 53.050 0.032 0.000 1.208 197 N CB 0.274 38.827 38.487 0.110 0.000 1.471 197 N HN 0.697 nan 8.380 nan 0.000 0.548 198 T N -0.039 114.417 114.554 -0.163 0.000 2.737 198 T HA -0.139 4.208 4.350 -0.005 0.000 0.269 198 T C 0.537 174.891 174.700 -0.576 0.000 1.040 198 T CA 1.517 63.449 62.100 -0.280 0.000 1.142 198 T CB 0.026 68.835 68.868 -0.099 0.000 0.861 198 T HN 0.495 nan 8.240 nan 0.000 0.456 199 E N -0.100 119.835 120.200 -0.441 0.000 2.651 199 E HA 0.453 4.800 4.350 -0.005 0.000 0.213 199 E C 0.458 176.816 176.600 -0.404 0.000 1.028 199 E CA -0.196 55.974 56.400 -0.383 0.000 1.183 199 E CB 0.684 30.276 29.700 -0.179 0.000 1.188 199 E HN 0.408 nan 8.360 nan 0.000 0.444 200 A N 1.035 123.489 122.820 -0.610 0.000 2.574 200 A HA 0.420 4.737 4.320 -0.005 0.000 0.283 200 A C -0.195 177.283 177.584 -0.177 0.000 1.270 200 A CA -0.210 51.640 52.037 -0.310 0.000 0.945 200 A CB -0.398 18.547 19.000 -0.091 0.000 1.127 200 A HN 0.327 nan 8.150 nan 0.000 0.522 201 F N -5.021 114.813 119.950 -0.194 0.000 3.032 201 F HA 0.634 5.157 4.527 -0.006 0.000 0.331 201 F C -1.899 173.748 175.800 -0.255 0.000 1.125 201 F CA -2.180 55.674 58.000 -0.244 0.000 0.873 201 F CB 0.294 39.261 39.000 -0.055 0.000 1.374 201 F HN -0.128 nan 8.300 nan 0.000 0.452 202 Y N 0.379 120.848 120.300 0.281 0.000 2.598 202 Y HA 0.725 5.276 4.550 0.001 0.000 0.340 202 Y C -0.419 175.534 175.900 0.089 0.000 1.038 202 Y CA -2.064 56.067 58.100 0.052 0.000 1.100 202 Y CB 1.866 40.156 38.460 -0.283 0.000 1.281 202 Y HN 0.563 nan 8.280 nan 0.000 0.488 203 V N 3.899 123.920 119.914 0.179 0.000 2.364 203 V HA 0.308 4.425 4.120 -0.005 0.000 0.272 203 V C -0.146 175.941 176.094 -0.012 0.000 1.036 203 V CA -0.529 61.804 62.300 0.056 0.000 0.880 203 V CB 0.746 32.551 31.823 -0.031 0.000 0.991 203 V HN 0.728 nan 8.190 nan 0.000 0.460 204 M N 4.900 124.555 119.600 0.092 0.000 2.227 204 M HA 0.492 4.969 4.480 -0.005 0.000 0.335 204 M C -0.555 175.891 176.300 0.243 0.000 1.053 204 M CA -0.041 55.363 55.300 0.174 0.000 0.973 204 M CB 1.589 34.378 32.600 0.315 0.000 1.623 204 M HN 0.585 nan 8.290 nan 0.000 0.434 205 T N 4.659 119.335 114.554 0.203 0.000 2.756 205 T HA 0.527 4.874 4.350 -0.005 0.000 0.290 205 T C -0.796 174.098 174.700 0.322 0.000 0.985 205 T CA -0.492 61.745 62.100 0.229 0.000 0.955 205 T CB 0.859 69.820 68.868 0.156 0.000 0.930 205 T HN 0.505 nan 8.240 nan 0.000 0.451 206 V N 3.589 123.716 119.914 0.355 0.000 2.340 206 V HA 0.673 4.790 4.120 -0.005 0.000 0.277 206 V C 1.028 177.307 176.094 0.309 0.000 1.017 206 V CA -0.136 62.343 62.300 0.299 0.000 0.820 206 V CB 0.204 32.086 31.823 0.098 0.000 1.028 206 V HN 1.207 nan 8.190 nan 0.000 0.436 207 G N 5.011 114.015 108.800 0.340 0.000 2.561 207 G HA2 -0.308 3.650 3.960 -0.005 0.000 0.289 207 G HA3 -0.308 3.650 3.960 -0.005 0.000 0.289 207 G C 1.021 176.055 174.900 0.224 0.000 1.169 207 G CA 0.547 45.822 45.100 0.292 0.000 0.980 207 G HN 0.725 nan 8.290 nan 0.000 0.550 208 S N 1.322 117.129 115.700 0.179 0.000 2.558 208 S HA 0.212 4.679 4.470 -0.005 0.000 0.217 208 S C 0.924 175.574 174.600 0.083 0.000 0.975 208 S CA 1.222 59.491 58.200 0.116 0.000 0.912 208 S CB 0.051 63.296 63.200 0.076 0.000 0.776 208 S HN 0.562 nan 8.310 nan 0.000 0.526 209 K N 1.088 121.553 120.400 0.109 0.000 2.221 209 K HA 0.633 4.950 4.320 -0.005 0.000 0.243 209 K C -0.834 175.690 176.600 -0.127 0.000 0.968 209 K CA -0.425 55.820 56.287 -0.069 0.000 0.846 209 K CB 1.857 34.288 32.500 -0.116 0.000 1.141 209 K HN -0.077 nan 8.250 nan 0.000 0.434 210 S N 0.973 116.426 115.700 -0.412 0.000 2.548 210 S HA 0.656 5.123 4.470 -0.005 0.000 0.286 210 S C -1.260 172.991 174.600 -0.582 0.000 1.098 210 S CA -0.802 57.239 58.200 -0.264 0.000 0.930 210 S CB 0.715 63.896 63.200 -0.031 0.000 1.070 210 S HN 0.405 nan 8.310 nan 0.000 0.480 211 F N 0.569 120.517 119.950 -0.003 0.000 2.620 211 F HA 0.561 5.084 4.527 -0.007 0.000 0.320 211 F C -0.580 175.166 175.800 -0.090 0.000 1.069 211 F CA -1.128 56.839 58.000 -0.056 0.000 0.953 211 F CB 1.137 40.095 39.000 -0.069 0.000 1.322 211 F HN 0.219 nan 8.300 nan 0.000 0.479 212 L N 3.606 124.833 121.223 0.007 0.000 2.287 212 L HA 0.502 4.839 4.340 -0.005 0.000 0.280 212 L C -0.463 176.275 176.870 -0.220 0.000 1.055 212 L CA -0.790 53.936 54.840 -0.191 0.000 0.863 212 L CB 0.700 42.456 42.059 -0.505 0.000 1.245 212 L HN 0.457 nan 8.230 nan 0.000 0.432 213 V N -1.047 118.829 119.914 -0.064 0.000 2.834 213 V HA 0.479 4.596 4.120 -0.005 0.000 0.313 213 V C 0.344 176.473 176.094 0.059 0.000 1.060 213 V CA -0.939 61.290 62.300 -0.118 0.000 0.989 213 V CB 1.293 33.143 31.823 0.045 0.000 1.041 213 V HN 0.463 nan 8.190 nan 0.000 0.459 214 H N 2.659 121.738 119.070 0.015 0.000 2.972 214 H HA 0.168 4.720 4.556 -0.006 0.000 0.343 214 H C 1.352 176.724 175.328 0.073 0.000 1.054 214 H CA 0.881 56.974 56.048 0.075 0.000 1.412 214 H CB 0.660 30.479 29.762 0.096 0.000 1.385 214 H HN 0.790 nan 8.280 nan 0.000 0.600 215 R N 1.544 121.985 120.500 -0.098 0.000 2.297 215 R HA 0.038 4.375 4.340 -0.005 0.000 0.197 215 R C 1.309 177.330 176.300 -0.464 0.000 0.943 215 R CA 0.717 56.452 56.100 -0.608 0.000 1.038 215 R CB 0.344 29.804 30.300 -1.400 0.000 0.957 215 R HN 0.615 nan 8.270 nan 0.000 0.484 216 E N 0.657 120.759 120.200 -0.163 0.000 2.132 216 E HA -0.104 4.243 4.350 -0.005 0.000 0.193 216 E C 1.359 178.011 176.600 0.086 0.000 0.951 216 E CA 0.161 56.479 56.400 -0.136 0.000 0.843 216 E CB -0.160 29.512 29.700 -0.047 0.000 0.807 216 E HN 0.459 nan 8.360 nan 0.000 0.467 217 W N 0.548 121.884 121.300 0.061 0.000 2.350 217 W HA -0.238 4.418 4.660 -0.006 0.000 0.289 217 W C 1.654 178.251 176.519 0.129 0.000 1.215 217 W CA 1.525 58.932 57.345 0.103 0.000 1.236 217 W CB -0.225 29.327 29.460 0.153 0.000 1.130 217 W HN 0.178 nan 8.180 nan 0.000 0.541 218 F N 0.128 120.244 119.950 0.277 0.000 2.259 218 F HA -0.091 4.431 4.527 -0.008 0.000 0.298 218 F C 2.385 178.311 175.800 0.210 0.000 1.088 218 F CA 2.378 60.518 58.000 0.234 0.000 1.358 218 F CB -0.751 38.589 39.000 0.566 0.000 1.040 218 F HN -0.027 nan 8.300 nan 0.000 0.505 219 H N -1.037 118.127 119.070 0.157 0.000 2.395 219 H HA -0.114 4.439 4.556 -0.005 0.000 0.299 219 H C 1.171 176.396 175.328 -0.172 0.000 1.070 219 H CA 0.972 57.021 56.048 0.002 0.000 1.356 219 H CB -0.057 29.748 29.762 0.072 0.000 1.401 219 H HN 0.256 nan 8.280 nan 0.000 0.524 220 D N 0.929 121.271 120.400 -0.096 0.000 2.363 220 D HA -0.035 4.602 4.640 -0.005 0.000 0.226 220 D C 0.263 176.336 176.300 -0.378 0.000 1.020 220 D CA 0.100 53.983 54.000 -0.195 0.000 0.892 220 D CB 0.069 40.775 40.800 -0.157 0.000 0.900 220 D HN 0.114 nan 8.370 nan 0.000 0.531 221 L N 1.355 122.210 121.223 -0.613 0.000 2.540 221 L HA -0.014 4.323 4.340 -0.005 0.000 0.276 221 L C 0.443 176.971 176.870 -0.570 0.000 1.212 221 L CA -0.120 54.219 54.840 -0.835 0.000 0.893 221 L CB 0.443 41.675 42.059 -1.379 0.000 1.138 221 L HN -0.112 nan 8.230 nan 0.000 0.491 222 A N 7.476 130.058 122.820 -0.396 0.000 3.016 222 A HA 0.598 4.915 4.320 -0.005 0.000 0.303 222 A C -0.384 177.123 177.584 -0.128 0.000 1.507 222 A CA -0.315 51.609 52.037 -0.187 0.000 1.196 222 A CB -0.649 18.279 19.000 -0.120 0.000 1.169 222 A HN 0.648 nan 8.150 nan 0.000 0.544 223 L N 0.811 121.993 121.223 -0.067 0.000 2.479 223 L HA 0.466 4.803 4.340 -0.005 0.000 0.255 223 L C -2.727 174.374 176.870 0.385 0.000 1.026 223 L CA -2.546 52.359 54.840 0.109 0.000 0.842 223 L CB 2.970 45.063 42.059 0.058 0.000 1.444 223 L HN 0.165 nan 8.230 nan 0.000 0.409 224 P HA 0.036 nan 4.420 nan 0.000 0.271 224 P C -1.451 176.219 177.300 0.616 0.000 1.216 224 P CA 0.022 63.295 63.100 0.287 0.000 0.771 224 P CB 0.243 31.943 31.700 0.000 0.000 0.864 225 W N 1.414 122.975 121.300 0.434 0.000 2.864 225 W HA 0.722 5.375 4.660 -0.010 0.000 0.343 225 W C -1.555 174.970 176.519 0.010 0.000 1.109 225 W CA -1.003 56.468 57.345 0.211 0.000 1.192 225 W CB 1.128 30.465 29.460 -0.205 0.000 1.426 225 W HN 0.218 nan 8.180 nan 0.000 0.529 226 T N 1.203 115.671 114.554 -0.143 0.000 2.909 226 T HA 0.570 4.917 4.350 -0.005 0.000 0.299 226 T C -1.113 173.532 174.700 -0.092 0.000 1.073 226 T CA -0.080 61.746 62.100 -0.457 0.000 0.999 226 T CB 1.756 69.952 68.868 -1.120 0.000 1.098 226 T HN 0.455 nan 8.240 nan 0.000 0.477 227 S N 3.316 119.004 115.700 -0.021 0.000 2.677 227 S HA 0.522 4.989 4.470 -0.005 0.000 0.304 227 S C -1.898 172.667 174.600 -0.059 0.000 1.108 227 S CA -1.252 56.960 58.200 0.020 0.000 0.944 227 S CB 1.811 65.092 63.200 0.134 0.000 1.127 227 S HN 0.550 nan 8.310 nan 0.000 0.511 228 P HA -0.056 nan 4.420 nan 0.000 0.220 228 P C 0.927 178.203 177.300 -0.041 0.000 1.148 228 P CA 0.917 63.988 63.100 -0.049 0.000 0.803 228 P CB -0.036 31.644 31.700 -0.033 0.000 0.782 229 S N -3.258 112.432 115.700 -0.017 0.000 2.575 229 S HA 0.194 4.661 4.470 -0.005 0.000 0.215 229 S C 0.819 175.413 174.600 -0.010 0.000 0.966 229 S CA -0.113 58.084 58.200 -0.006 0.000 0.911 229 S CB -0.280 62.928 63.200 0.014 0.000 0.780 229 S HN -0.014 nan 8.310 nan 0.000 0.514 230 S N 0.697 116.373 115.700 -0.040 0.000 2.385 230 S HA 0.313 4.780 4.470 -0.005 0.000 0.191 230 S C 0.338 174.806 174.600 -0.220 0.000 1.196 230 S CA -0.547 57.587 58.200 -0.110 0.000 1.178 230 S CB 0.384 63.524 63.200 -0.100 0.000 1.258 230 S HN 0.245 nan 8.310 nan 0.000 0.430 231 T N 2.123 116.555 114.554 -0.203 0.000 3.072 231 T HA 0.194 4.541 4.350 -0.005 0.000 0.266 231 T C 0.891 175.378 174.700 -0.355 0.000 1.127 231 T CA 0.948 62.893 62.100 -0.259 0.000 1.107 231 T CB -0.035 68.733 68.868 -0.167 0.000 0.910 231 T HN 0.728 nan 8.240 nan 0.000 0.513 232 A N 0.612 123.244 122.820 -0.314 0.000 2.309 232 A HA 0.523 4.840 4.320 -0.005 0.000 0.298 232 A C -0.643 176.708 177.584 -0.390 0.000 1.165 232 A CA -0.814 51.053 52.037 -0.284 0.000 0.821 232 A CB 0.216 19.113 19.000 -0.171 0.000 1.102 232 A HN 0.535 nan 8.150 nan 0.000 0.500 233 W N 2.129 123.277 121.300 -0.253 0.000 2.322 233 W HA 0.343 5.009 4.660 0.009 0.000 0.328 233 W C 0.985 177.197 176.519 -0.511 0.000 1.395 233 W CA 0.321 57.448 57.345 -0.363 0.000 1.267 233 W CB 0.541 29.835 29.460 -0.276 0.000 1.259 233 W HN 0.596 nan 8.180 nan 0.000 0.560 234 R N 2.611 122.825 120.500 -0.477 0.000 2.720 234 R HA 0.223 4.560 4.340 -0.005 0.000 0.272 234 R C 0.192 176.301 176.300 -0.318 0.000 0.991 234 R CA -0.964 54.819 56.100 -0.528 0.000 1.010 234 R CB 1.103 30.869 30.300 -0.889 0.000 1.141 234 R HN 0.495 nan 8.270 nan 0.000 0.494 235 N N 0.975 119.578 118.700 -0.162 0.000 2.725 235 N HA -0.202 4.536 4.740 -0.005 0.000 0.249 235 N C 0.393 175.831 175.510 -0.119 0.000 1.103 235 N CA 0.801 53.823 53.050 -0.046 0.000 0.707 235 N CB -0.858 37.703 38.487 0.123 0.000 1.043 235 N HN 0.608 nan 8.380 nan 0.000 0.553 236 R N 0.613 120.919 120.500 -0.323 0.000 2.139 236 R HA -0.163 4.174 4.340 -0.005 0.000 0.243 236 R C 1.461 177.653 176.300 -0.180 0.000 1.145 236 R CA 1.574 57.296 56.100 -0.631 0.000 0.976 236 R CB -0.081 29.495 30.300 -1.207 0.000 0.866 236 R HN 0.370 nan 8.270 nan 0.000 0.449 237 E N 0.689 120.854 120.200 -0.059 0.000 2.267 237 E HA -0.163 4.184 4.350 -0.005 0.000 0.197 237 E C 1.680 178.337 176.600 0.094 0.000 0.998 237 E CA 0.808 57.252 56.400 0.074 0.000 0.830 237 E CB -0.157 29.575 29.700 0.054 0.000 0.751 237 E HN 0.336 nan 8.360 nan 0.000 0.491 238 L N -0.341 120.919 121.223 0.063 0.000 2.191 238 L HA -0.130 4.207 4.340 -0.005 0.000 0.212 238 L C 1.492 178.418 176.870 0.093 0.000 1.103 238 L CA 0.799 55.681 54.840 0.071 0.000 0.769 238 L CB -0.155 41.942 42.059 0.063 0.000 0.908 238 L HN 0.180 nan 8.230 nan 0.000 0.438 239 L N -0.764 120.542 121.223 0.138 0.000 2.818 239 L HA 0.285 4.622 4.340 -0.005 0.000 0.243 239 L C -0.100 176.849 176.870 0.133 0.000 1.185 239 L CA -0.108 54.818 54.840 0.143 0.000 0.988 239 L CB 0.240 42.407 42.059 0.181 0.000 1.292 239 L HN 0.198 nan 8.230 nan 0.000 0.519 240 M N -0.260 119.425 119.600 0.141 0.000 2.501 240 M HA 0.377 4.854 4.480 -0.005 0.000 0.293 240 M C -1.007 175.370 176.300 0.128 0.000 1.192 240 M CA -0.329 55.038 55.300 0.111 0.000 0.886 240 M CB 3.100 35.790 32.600 0.150 0.000 1.710 240 M HN -0.063 nan 8.290 nan 0.000 0.457 241 E N 2.234 122.471 120.200 0.063 0.000 2.182 241 E HA 0.371 4.718 4.350 -0.005 0.000 0.258 241 E C -1.543 175.095 176.600 0.064 0.000 0.879 241 E CA -0.353 56.112 56.400 0.107 0.000 0.754 241 E CB 1.667 31.404 29.700 0.063 0.000 1.162 241 E HN 0.449 nan 8.360 nan 0.000 0.419 242 F N 3.040 123.007 119.950 0.029 0.000 2.462 242 F HA 0.054 4.577 4.527 -0.006 0.000 0.360 242 F C 1.345 177.162 175.800 0.029 0.000 1.134 242 F CA -0.054 57.962 58.000 0.028 0.000 1.148 242 F CB 0.361 39.376 39.000 0.026 0.000 1.147 242 F HN 0.292 nan 8.300 nan 0.000 0.550 243 E N 1.947 122.214 120.200 0.113 0.000 2.605 243 E HA 0.180 4.527 4.350 -0.005 0.000 0.255 243 E C 0.544 177.213 176.600 0.115 0.000 1.369 243 E CA -0.463 55.992 56.400 0.091 0.000 1.017 243 E CB 0.421 30.147 29.700 0.043 0.000 1.086 243 E HN 0.677 nan 8.360 nan 0.000 0.605 244 G N -0.297 108.561 108.800 0.096 0.000 2.340 244 G HA2 0.308 4.265 3.960 -0.005 0.000 0.245 244 G HA3 0.308 4.265 3.960 -0.005 0.000 0.245 244 G C -0.338 174.634 174.900 0.119 0.000 1.294 244 G CA -0.109 45.055 45.100 0.106 0.000 0.896 244 G HN 0.452 nan 8.290 nan 0.000 0.522 245 A N 2.809 125.700 122.820 0.118 0.000 2.327 245 A HA 0.628 4.945 4.320 -0.005 0.000 0.283 245 A C -0.138 177.527 177.584 0.135 0.000 1.127 245 A CA -0.475 51.632 52.037 0.116 0.000 0.810 245 A CB 0.686 19.739 19.000 0.089 0.000 1.066 245 A HN 0.838 nan 8.150 nan 0.000 0.492 246 H N 0.931 120.030 119.070 0.049 0.000 2.877 246 H HA 0.489 5.042 4.556 -0.005 0.000 0.347 246 H C 0.682 176.034 175.328 0.040 0.000 1.042 246 H CA 0.464 56.539 56.048 0.045 0.000 1.276 246 H CB 1.694 31.479 29.762 0.039 0.000 1.681 246 H HN 1.417 nan 8.280 nan 0.000 0.521 247 A N 3.442 126.279 122.820 0.028 0.000 5.023 247 A HA -0.388 3.929 4.320 -0.005 0.000 0.346 247 A C 1.454 179.074 177.584 0.060 0.000 1.724 247 A CA 3.337 55.418 52.037 0.074 0.000 0.700 247 A CB -2.180 16.921 19.000 0.168 0.000 1.464 247 A HN 1.046 nan 8.150 nan 0.000 0.404 248 T N -3.836 110.762 114.554 0.074 0.000 3.091 248 T HA 0.534 4.881 4.350 -0.005 0.000 0.277 248 T C 0.192 174.920 174.700 0.047 0.000 0.996 248 T CA 0.648 62.776 62.100 0.047 0.000 0.897 248 T CB 0.323 69.212 68.868 0.036 0.000 1.109 248 T HN 0.690 nan 8.240 nan 0.000 0.534 249 K N 1.274 121.715 120.400 0.067 0.000 2.435 249 K HA 0.603 4.920 4.320 -0.005 0.000 0.251 249 K C -1.227 175.417 176.600 0.074 0.000 0.954 249 K CA -0.458 55.864 56.287 0.058 0.000 0.820 249 K CB 2.614 35.143 32.500 0.048 0.000 1.292 249 K HN 0.336 nan 8.250 nan 0.000 0.436 250 Q N 0.600 120.436 119.800 0.061 0.000 2.284 250 Q HA 0.284 4.621 4.340 -0.005 0.000 0.269 250 Q C -1.326 174.696 176.000 0.036 0.000 1.026 250 Q CA -0.324 55.522 55.803 0.071 0.000 0.831 250 Q CB 2.300 31.100 28.738 0.103 0.000 1.322 250 Q HN 0.653 nan 8.270 nan 0.000 0.419 251 S N 1.963 117.677 115.700 0.024 0.000 2.584 251 S HA 0.645 5.112 4.470 -0.005 0.000 0.273 251 S C -0.787 173.763 174.600 -0.084 0.000 1.311 251 S CA -0.263 57.924 58.200 -0.023 0.000 1.034 251 S CB 0.809 64.002 63.200 -0.012 0.000 0.939 251 S HN 0.404 nan 8.310 nan 0.000 0.513 252 V N 4.863 124.678 119.914 -0.166 0.000 2.668 252 V HA 0.639 4.756 4.120 -0.005 0.000 0.304 252 V C -0.419 175.539 176.094 -0.228 0.000 1.071 252 V CA -0.718 61.382 62.300 -0.332 0.000 0.894 252 V CB 1.425 32.873 31.823 -0.626 0.000 1.008 252 V HN 0.904 nan 8.190 nan 0.000 0.425 253 V N 1.355 121.159 119.914 -0.184 0.000 3.040 253 V HA 1.053 5.170 4.120 -0.005 0.000 0.312 253 V C 0.059 176.098 176.094 -0.091 0.000 1.115 253 V CA -0.813 61.417 62.300 -0.116 0.000 0.998 253 V CB 1.914 33.697 31.823 -0.066 0.000 1.042 253 V HN 1.220 nan 8.190 nan 0.000 0.433 254 A N 3.241 126.013 122.820 -0.079 0.000 2.316 254 A HA 0.772 5.089 4.320 -0.005 0.000 0.284 254 A C 0.087 177.668 177.584 -0.006 0.000 1.115 254 A CA -0.727 51.279 52.037 -0.051 0.000 0.812 254 A CB 0.364 19.301 19.000 -0.105 0.000 1.064 254 A HN 1.017 nan 8.150 nan 0.000 0.489 255 L N 1.286 122.521 121.223 0.021 0.000 2.473 255 L HA 0.259 4.597 4.340 -0.005 0.000 0.265 255 L C 1.499 178.389 176.870 0.033 0.000 1.243 255 L CA -0.018 54.837 54.840 0.026 0.000 0.822 255 L CB 0.039 42.118 42.059 0.033 0.000 1.101 255 L HN 0.884 nan 8.230 nan 0.000 0.507 256 G N -0.036 108.758 108.800 -0.010 0.000 2.621 256 G HA2 0.165 4.122 3.960 -0.005 0.000 0.271 256 G HA3 0.165 4.122 3.960 -0.005 0.000 0.271 256 G C -0.128 174.639 174.900 -0.222 0.000 1.236 256 G CA -0.399 44.646 45.100 -0.092 0.000 0.958 256 G HN 0.562 nan 8.290 nan 0.000 0.512 257 S N -0.966 114.373 115.700 -0.601 0.000 2.558 257 S HA 0.035 4.502 4.470 -0.005 0.000 0.288 257 S C 0.964 175.509 174.600 -0.092 0.000 1.318 257 S CA -0.065 57.846 58.200 -0.482 0.000 1.056 257 S CB 0.632 63.546 63.200 -0.477 0.000 0.853 257 S HN 0.490 nan 8.310 nan 0.000 0.505 258 Q N 2.498 122.342 119.800 0.072 0.000 2.282 258 Q HA 0.108 4.445 4.340 -0.005 0.000 0.206 258 Q C 1.611 177.590 176.000 -0.034 0.000 0.878 258 Q CA 0.102 55.931 55.803 0.044 0.000 0.944 258 Q CB 0.006 28.794 28.738 0.084 0.000 1.100 258 Q HN 0.936 nan 8.270 nan 0.000 0.509 259 E N 0.756 120.899 120.200 -0.095 0.000 2.070 259 E HA -0.197 4.150 4.350 -0.005 0.000 0.197 259 E C 1.766 178.302 176.600 -0.106 0.000 1.004 259 E CA 1.475 57.661 56.400 -0.357 0.000 0.805 259 E CB -0.124 29.390 29.700 -0.311 0.000 0.744 259 E HN 0.412 nan 8.360 nan 0.000 0.451 260 G N 0.046 108.857 108.800 0.018 0.000 2.442 260 G HA2 -0.267 3.691 3.960 -0.005 0.000 0.219 260 G HA3 -0.267 3.691 3.960 -0.005 0.000 0.219 260 G C 1.522 176.446 174.900 0.040 0.000 1.141 260 G CA 0.825 45.974 45.100 0.081 0.000 0.763 260 G HN 0.446 nan 8.290 nan 0.000 0.554 261 G N 0.491 109.283 108.800 -0.014 0.000 2.443 261 G HA2 -0.037 3.920 3.960 -0.005 0.000 0.219 261 G HA3 -0.037 3.920 3.960 -0.005 0.000 0.219 261 G C 1.766 176.638 174.900 -0.046 0.000 1.131 261 G CA 0.540 45.628 45.100 -0.020 0.000 0.775 261 G HN 0.435 nan 8.290 nan 0.000 0.547 262 L N -0.256 120.892 121.223 -0.125 0.000 2.027 262 L HA -0.046 4.291 4.340 -0.005 0.000 0.206 262 L C 2.692 179.393 176.870 -0.282 0.000 1.074 262 L CA 0.941 55.658 54.840 -0.204 0.000 0.745 262 L CB -0.579 41.273 42.059 -0.346 0.000 0.898 262 L HN 0.222 nan 8.230 nan 0.000 0.433 263 H N -0.216 118.755 119.070 -0.164 0.000 2.457 263 H HA -0.137 4.416 4.556 -0.005 0.000 0.297 263 H C 2.285 177.542 175.328 -0.119 0.000 1.092 263 H CA 0.970 56.923 56.048 -0.159 0.000 1.309 263 H CB 0.100 29.829 29.762 -0.056 0.000 1.382 263 H HN 0.419 nan 8.280 nan 0.000 0.535 264 Q N 0.512 120.322 119.800 0.016 0.000 2.016 264 Q HA -0.010 4.327 4.340 -0.005 0.000 0.200 264 Q C 2.634 178.613 176.000 -0.035 0.000 0.978 264 Q CA 1.193 56.995 55.803 -0.001 0.000 0.833 264 Q CB -0.541 28.201 28.738 0.007 0.000 0.895 264 Q HN 0.435 nan 8.270 nan 0.000 0.427 265 A N 0.663 123.467 122.820 -0.027 0.000 2.019 265 A HA -0.076 4.241 4.320 -0.005 0.000 0.219 265 A C 1.410 178.871 177.584 -0.205 0.000 1.164 265 A CA 0.704 52.733 52.037 -0.013 0.000 0.644 265 A CB -0.441 18.693 19.000 0.222 0.000 0.805 265 A HN 0.301 nan 8.150 nan 0.000 0.449 266 L N -0.097 120.961 121.223 -0.276 0.000 2.648 266 L HA 0.318 4.655 4.340 -0.005 0.000 0.238 266 L C 1.454 178.192 176.870 -0.220 0.000 1.316 266 L CA -0.064 54.518 54.840 -0.430 0.000 1.241 266 L CB 0.087 41.645 42.059 -0.834 0.000 1.499 266 L HN 0.350 nan 8.230 nan 0.000 0.411 267 A N 0.759 123.479 122.820 -0.166 0.000 1.881 267 A HA 0.195 4.512 4.320 -0.005 0.000 0.210 267 A C 1.977 179.516 177.584 -0.076 0.000 1.239 267 A CA 0.900 52.889 52.037 -0.080 0.000 0.629 267 A CB -0.423 18.537 19.000 -0.066 0.000 0.906 267 A HN 0.505 nan 8.150 nan 0.000 0.460 268 G N -0.319 108.406 108.800 -0.125 0.000 3.181 268 G HA2 0.446 4.403 3.960 -0.005 0.000 0.219 268 G HA3 0.446 4.403 3.960 -0.005 0.000 0.219 268 G C 0.441 175.251 174.900 -0.149 0.000 1.182 268 G CA 0.641 45.671 45.100 -0.116 0.000 0.791 268 G HN 0.738 nan 8.290 nan 0.000 0.537 269 A N 0.241 122.966 122.820 -0.159 0.000 2.327 269 A HA 0.660 4.977 4.320 -0.005 0.000 0.283 269 A C -0.126 177.439 177.584 -0.031 0.000 1.127 269 A CA -0.577 51.364 52.037 -0.159 0.000 0.810 269 A CB 0.663 19.533 19.000 -0.217 0.000 1.066 269 A HN 0.128 nan 8.150 nan 0.000 0.492 270 I N 1.567 122.084 120.570 -0.088 0.000 2.648 270 I HA 0.115 4.282 4.170 -0.005 0.000 0.284 270 I C 0.274 176.364 176.117 -0.044 0.000 1.153 270 I CA 0.750 62.004 61.300 -0.077 0.000 1.426 270 I CB 0.803 38.715 38.000 -0.145 0.000 1.381 270 I HN 0.284 nan 8.210 nan 0.000 0.571 271 V N 7.006 126.871 119.914 -0.082 0.000 2.439 271 V HA 0.607 4.724 4.120 -0.005 0.000 0.282 271 V C -0.090 175.903 176.094 -0.169 0.000 1.039 271 V CA -0.531 61.646 62.300 -0.204 0.000 0.913 271 V CB 1.601 33.300 31.823 -0.207 0.000 0.983 271 V HN 0.585 nan 8.190 nan 0.000 0.460 272 V N 1.396 121.193 119.914 -0.195 0.000 2.925 272 V HA 0.685 4.802 4.120 -0.005 0.000 0.311 272 V C -0.613 175.437 176.094 -0.073 0.000 1.104 272 V CA -0.889 61.349 62.300 -0.104 0.000 0.954 272 V CB 2.273 34.059 31.823 -0.062 0.000 1.022 272 V HN 0.680 nan 8.190 nan 0.000 0.427 273 E N 2.416 122.599 120.200 -0.028 0.000 2.194 273 E HA 0.354 4.701 4.350 -0.005 0.000 0.284 273 E C -1.724 174.927 176.600 0.085 0.000 1.035 273 E CA 0.016 56.418 56.400 0.003 0.000 0.836 273 E CB 1.542 31.230 29.700 -0.020 0.000 1.070 273 E HN 0.809 nan 8.360 nan 0.000 0.401 274 Y N 2.388 122.666 120.300 -0.036 0.000 2.361 274 Y HA 0.257 4.801 4.550 -0.010 0.000 0.337 274 Y C 0.293 176.192 175.900 -0.002 0.000 0.965 274 Y CA -0.359 57.733 58.100 -0.013 0.000 1.091 274 Y CB 0.993 39.454 38.460 0.003 0.000 1.182 274 Y HN 0.455 nan 8.280 nan 0.000 0.450 275 S N 1.431 116.725 115.700 -0.676 0.000 3.799 275 S HA 0.163 4.630 4.470 -0.005 0.000 0.170 275 S C 0.938 175.087 174.600 -0.751 0.000 0.840 275 S CA 0.517 58.343 58.200 -0.622 0.000 1.025 275 S CB 0.186 63.227 63.200 -0.266 0.000 1.455 275 S HN 0.449 nan 8.310 nan 0.000 0.804 276 S N 1.882 117.360 115.700 -0.371 0.000 2.468 276 S HA 0.388 4.855 4.470 -0.005 0.000 0.226 276 S C 0.833 175.391 174.600 -0.069 0.000 1.051 276 S CA 0.357 58.437 58.200 -0.200 0.000 0.943 276 S CB 0.027 63.170 63.200 -0.095 0.000 0.810 276 S HN 0.853 nan 8.310 nan 0.000 0.509 277 S N 0.371 116.042 115.700 -0.048 0.000 2.599 277 S HA 0.713 5.180 4.470 -0.005 0.000 0.294 277 S C -0.790 173.892 174.600 0.137 0.000 1.094 277 S CA -0.771 57.477 58.200 0.081 0.000 0.931 277 S CB 1.821 65.039 63.200 0.031 0.000 1.093 277 S HN 0.049 nan 8.310 nan 0.000 0.488 278 V N 3.079 123.107 119.914 0.191 0.000 2.567 278 V HA 0.543 4.660 4.120 -0.005 0.000 0.289 278 V C -0.808 175.319 176.094 0.055 0.000 1.049 278 V CA -0.671 61.728 62.300 0.166 0.000 0.969 278 V CB 1.268 33.176 31.823 0.141 0.000 0.995 278 V HN 0.938 nan 8.190 nan 0.000 0.471 279 M N 7.460 127.077 119.600 0.029 0.000 2.114 279 M HA 0.470 4.947 4.480 -0.005 0.000 0.332 279 M C -0.813 175.472 176.300 -0.024 0.000 1.014 279 M CA -0.234 55.056 55.300 -0.016 0.000 0.956 279 M CB 1.130 33.715 32.600 -0.026 0.000 1.551 279 M HN 0.415 nan 8.290 nan 0.000 0.427 280 L N 2.830 124.029 121.223 -0.040 0.000 2.292 280 L HA 0.370 4.707 4.340 -0.005 0.000 0.284 280 L C 1.356 178.204 176.870 -0.037 0.000 1.065 280 L CA -0.327 54.492 54.840 -0.035 0.000 0.806 280 L CB 1.096 43.140 42.059 -0.026 0.000 1.175 280 L HN 0.716 nan 8.230 nan 0.000 0.431 281 T N -0.019 114.513 114.554 -0.037 0.000 2.701 281 T HA -0.096 4.251 4.350 -0.005 0.000 0.263 281 T C 0.977 175.671 174.700 -0.009 0.000 1.040 281 T CA 1.176 63.258 62.100 -0.030 0.000 1.147 281 T CB -0.081 68.763 68.868 -0.039 0.000 0.865 281 T HN 0.730 nan 8.240 nan 0.000 0.426 282 S N 1.571 117.269 115.700 -0.004 0.000 2.455 282 S HA 0.557 5.024 4.470 -0.005 0.000 0.278 282 S C 0.130 174.775 174.600 0.075 0.000 1.216 282 S CA -0.894 57.324 58.200 0.030 0.000 1.055 282 S CB 1.113 64.324 63.200 0.019 0.000 0.939 282 S HN 0.487 nan 8.310 nan 0.000 0.494 283 G N 1.161 110.022 108.800 0.102 0.000 2.448 283 G HA2 0.533 4.490 3.960 -0.005 0.000 0.324 283 G HA3 0.533 4.490 3.960 -0.005 0.000 0.324 283 G C -0.912 174.113 174.900 0.210 0.000 1.203 283 G CA -0.621 44.582 45.100 0.172 0.000 0.954 283 G HN 0.850 nan 8.290 nan 0.000 0.480 284 H N 2.615 121.769 119.070 0.140 0.000 2.562 284 H HA 0.213 4.765 4.556 -0.005 0.000 0.230 284 H C -1.550 173.803 175.328 0.041 0.000 1.415 284 H CA -0.459 55.636 56.048 0.079 0.000 1.454 284 H CB 1.092 30.894 29.762 0.067 0.000 1.716 284 H HN 0.337 nan 8.280 nan 0.000 0.538 285 L N 3.567 124.749 121.223 -0.068 0.000 2.265 285 L HA 0.360 4.697 4.340 -0.005 0.000 0.289 285 L C -0.379 176.384 176.870 -0.178 0.000 1.033 285 L CA -0.287 54.445 54.840 -0.180 0.000 0.814 285 L CB 0.758 42.624 42.059 -0.321 0.000 1.203 285 L HN 0.229 nan 8.230 nan 0.000 0.423 286 K N 4.675 124.998 120.400 -0.129 0.000 2.205 286 K HA 0.544 4.861 4.320 -0.005 0.000 0.279 286 K C -1.064 175.486 176.600 -0.085 0.000 1.027 286 K CA -0.467 55.765 56.287 -0.090 0.000 0.932 286 K CB 1.084 33.565 32.500 -0.032 0.000 1.032 286 K HN 0.584 nan 8.250 nan 0.000 0.466 287 c N 1.410 119.979 118.600 -0.053 0.000 2.888 287 c HA 0.406 4.973 4.570 -0.005 0.000 0.308 287 c C -0.488 173.591 174.090 -0.018 0.000 1.213 287 c CA -0.963 55.346 56.329 -0.033 0.000 1.461 287 c CB 1.928 44.440 42.510 0.002 0.000 1.934 287 c HN 0.889 nan 8.230 nan 0.000 0.474 288 R N 1.759 122.235 120.500 -0.040 0.000 2.295 288 R HA 0.659 4.996 4.340 -0.005 0.000 0.324 288 R C -1.181 175.128 176.300 0.015 0.000 0.968 288 R CA -0.515 55.565 56.100 -0.032 0.000 0.837 288 R CB 0.751 30.942 30.300 -0.182 0.000 1.133 288 R HN 0.669 nan 8.270 nan 0.000 0.450 289 L N 4.846 126.122 121.223 0.088 0.000 2.260 289 L HA 0.368 4.705 4.340 -0.005 0.000 0.289 289 L C -1.003 175.947 176.870 0.134 0.000 1.057 289 L CA 0.126 55.017 54.840 0.085 0.000 0.811 289 L CB 0.878 42.991 42.059 0.090 0.000 1.184 289 L HN 0.558 nan 8.230 nan 0.000 0.429 290 K N 6.188 126.638 120.400 0.084 0.000 2.235 290 K HA 0.427 4.744 4.320 -0.005 0.000 0.266 290 K C -0.056 176.591 176.600 0.078 0.000 0.980 290 K CA -0.236 56.123 56.287 0.120 0.000 0.849 290 K CB 1.740 34.280 32.500 0.067 0.000 1.098 290 K HN 0.693 nan 8.250 nan 0.000 0.445 291 M N 1.986 121.642 119.600 0.094 0.000 2.416 291 M HA -0.022 4.455 4.480 -0.005 0.000 0.337 291 M C 0.699 177.025 176.300 0.043 0.000 1.074 291 M CA -0.063 55.267 55.300 0.051 0.000 0.968 291 M CB 0.598 33.221 32.600 0.037 0.000 1.472 291 M HN 0.604 nan 8.290 nan 0.000 0.539 292 D N 1.299 121.733 120.400 0.056 0.000 2.221 292 D HA -0.193 4.444 4.640 -0.005 0.000 0.204 292 D C 0.782 177.097 176.300 0.026 0.000 0.982 292 D CA 1.177 55.203 54.000 0.043 0.000 0.857 292 D CB -0.107 40.727 40.800 0.056 0.000 0.934 292 D HN 0.358 nan 8.370 nan 0.000 0.475 293 K N -0.334 120.079 120.400 0.022 0.000 2.514 293 K HA 0.233 4.550 4.320 -0.005 0.000 0.207 293 K C -0.218 176.393 176.600 0.019 0.000 1.035 293 K CA -0.539 55.756 56.287 0.015 0.000 1.113 293 K CB 0.774 33.279 32.500 0.008 0.000 0.846 293 K HN 0.023 nan 8.250 nan 0.000 0.491 294 L N 0.762 122.000 121.223 0.025 0.000 2.322 294 L HA 0.625 4.962 4.340 -0.005 0.000 0.279 294 L C -1.036 175.858 176.870 0.041 0.000 1.036 294 L CA -0.442 54.422 54.840 0.041 0.000 0.807 294 L CB 1.467 43.546 42.059 0.033 0.000 1.226 294 L HN 0.072 nan 8.230 nan 0.000 0.433 295 A N 4.589 127.447 122.820 0.063 0.000 2.498 295 A HA 0.618 4.935 4.320 -0.005 0.000 0.298 295 A C -1.394 176.230 177.584 0.066 0.000 1.075 295 A CA -0.660 51.398 52.037 0.034 0.000 0.714 295 A CB 1.150 20.146 19.000 -0.007 0.000 1.299 295 A HN 0.703 nan 8.150 nan 0.000 0.407 296 L N 2.361 123.602 121.223 0.029 0.000 2.342 296 L HA 0.259 4.596 4.340 -0.005 0.000 0.285 296 L C 0.568 177.398 176.870 -0.067 0.000 1.095 296 L CA -0.285 54.570 54.840 0.025 0.000 0.843 296 L CB 0.537 42.603 42.059 0.011 0.000 1.201 296 L HN 0.843 nan 8.230 nan 0.000 0.445 297 K N 2.571 122.862 120.400 -0.180 0.000 2.144 297 K HA 0.607 4.924 4.320 -0.005 0.000 0.270 297 K C 0.727 177.104 176.600 -0.372 0.000 1.005 297 K CA 0.125 56.226 56.287 -0.310 0.000 0.932 297 K CB 1.393 33.573 32.500 -0.534 0.000 1.021 297 K HN 0.614 nan 8.250 nan 0.000 0.462 298 G N 1.048 109.694 108.800 -0.257 0.000 2.176 298 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.232 298 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.232 298 G C 0.803 175.757 174.900 0.091 0.000 0.986 298 G CA 0.374 45.319 45.100 -0.258 0.000 0.643 298 G HN 0.708 nan 8.290 nan 0.000 0.522 299 T N 0.707 115.276 114.554 0.026 0.000 2.962 299 T HA 0.063 4.410 4.350 -0.005 0.000 0.270 299 T C 2.269 177.019 174.700 0.083 0.000 1.088 299 T CA 2.947 65.079 62.100 0.054 0.000 1.127 299 T CB -0.215 68.660 68.868 0.012 0.000 0.883 299 T HN 1.127 nan 8.240 nan 0.000 0.493 300 T N -1.821 112.782 114.554 0.082 0.000 3.145 300 T HA 0.344 4.691 4.350 -0.005 0.000 0.281 300 T C 0.276 175.014 174.700 0.063 0.000 1.003 300 T CA -0.654 61.475 62.100 0.048 0.000 0.901 300 T CB -0.456 68.400 68.868 -0.020 0.000 1.112 300 T HN 0.233 nan 8.240 nan 0.000 0.535 301 Y N 2.328 122.699 120.300 0.119 0.000 2.652 301 Y HA 0.398 4.945 4.550 -0.005 0.000 0.344 301 Y C 1.699 177.655 175.900 0.092 0.000 1.254 301 Y CA 0.519 58.711 58.100 0.152 0.000 1.480 301 Y CB 0.247 38.910 38.460 0.339 0.000 1.345 301 Y HN 0.387 nan 8.280 nan 0.000 0.617 302 G N 3.236 112.162 108.800 0.210 0.000 2.491 302 G HA2 0.134 4.091 3.960 -0.005 0.000 0.238 302 G HA3 0.134 4.091 3.960 -0.005 0.000 0.238 302 G C -0.242 174.730 174.900 0.121 0.000 1.277 302 G CA -0.940 44.236 45.100 0.127 0.000 0.851 302 G HN 0.379 nan 8.290 nan 0.000 0.573 303 M N 0.850 120.500 119.600 0.082 0.000 2.252 303 M HA 0.031 4.508 4.480 -0.005 0.000 0.348 303 M C 0.691 177.016 176.300 0.042 0.000 1.334 303 M CA -0.431 54.904 55.300 0.058 0.000 1.071 303 M CB -0.283 32.351 32.600 0.057 0.000 1.763 303 M HN 0.392 nan 8.290 nan 0.000 0.452 304 c N 3.743 122.339 118.600 -0.007 0.000 2.465 304 c HA 0.036 4.603 4.570 -0.005 0.000 0.402 304 c C 2.111 176.275 174.090 0.124 0.000 1.448 304 c CA 0.233 56.545 56.329 -0.028 0.000 1.589 304 c CB -1.002 41.337 42.510 -0.286 0.000 2.535 304 c HN 0.969 nan 8.230 nan 0.000 0.600 305 T N -1.047 113.603 114.554 0.160 0.000 3.037 305 T HA 0.078 4.425 4.350 -0.005 0.000 0.251 305 T C 0.530 175.316 174.700 0.143 0.000 1.079 305 T CA 0.357 62.538 62.100 0.135 0.000 1.067 305 T CB 0.284 69.202 68.868 0.084 0.000 0.948 305 T HN 0.693 nan 8.240 nan 0.000 0.496 306 E N 1.542 121.853 120.200 0.186 0.000 2.504 306 E HA 0.472 4.819 4.350 -0.005 0.000 0.253 306 E C -0.359 176.272 176.600 0.051 0.000 1.151 306 E CA -0.677 55.731 56.400 0.014 0.000 0.972 306 E CB 0.847 30.392 29.700 -0.258 0.000 1.247 306 E HN 0.315 nan 8.360 nan 0.000 0.519 307 K N 0.407 120.758 120.400 -0.082 0.000 2.270 307 K HA 0.258 4.575 4.320 -0.005 0.000 0.276 307 K C -0.363 176.181 176.600 -0.094 0.000 1.023 307 K CA -0.036 56.251 56.287 0.000 0.000 0.955 307 K CB 0.394 32.875 32.500 -0.031 0.000 0.975 307 K HN 0.164 nan 8.250 nan 0.000 0.471 308 F N 0.103 120.082 119.950 0.049 0.000 2.457 308 F HA 0.339 4.863 4.527 -0.005 0.000 0.330 308 F C 0.819 176.572 175.800 -0.078 0.000 1.069 308 F CA -0.340 57.671 58.000 0.018 0.000 1.009 308 F CB 1.639 40.616 39.000 -0.038 0.000 1.276 308 F HN 0.524 nan 8.300 nan 0.000 0.492 309 S N -0.586 115.168 115.700 0.091 0.000 2.618 309 S HA 0.641 5.108 4.470 -0.005 0.000 0.277 309 S C -1.300 173.254 174.600 -0.077 0.000 1.138 309 S CA -0.917 57.287 58.200 0.007 0.000 0.844 309 S CB 1.144 64.386 63.200 0.070 0.000 1.127 309 S HN 0.254 nan 8.310 nan 0.000 0.474 310 F N 1.675 121.712 119.950 0.145 0.000 2.439 310 F HA 0.536 5.060 4.527 -0.005 0.000 0.356 310 F C 1.537 177.395 175.800 0.096 0.000 1.161 310 F CA -0.415 57.657 58.000 0.120 0.000 1.151 310 F CB 0.462 39.542 39.000 0.133 0.000 1.222 310 F HN 0.917 nan 8.300 nan 0.000 0.558 311 A N 3.857 126.801 122.820 0.207 0.000 1.930 311 A HA -0.027 4.290 4.320 -0.005 0.000 0.217 311 A C 0.835 178.507 177.584 0.146 0.000 1.175 311 A CA 1.023 53.149 52.037 0.147 0.000 0.627 311 A CB -0.114 18.951 19.000 0.108 0.000 0.815 311 A HN 0.612 nan 8.150 nan 0.000 0.443 312 K N 0.485 120.984 120.400 0.164 0.000 2.471 312 K HA 0.325 4.642 4.320 -0.005 0.000 0.252 312 K C -1.315 175.359 176.600 0.123 0.000 0.938 312 K CA -0.431 55.926 56.287 0.117 0.000 0.796 312 K CB 1.671 34.210 32.500 0.065 0.000 1.161 312 K HN 0.360 nan 8.250 nan 0.000 0.425 313 N N 2.890 121.617 118.700 0.045 0.000 2.415 313 N HA 0.114 4.852 4.740 -0.005 0.000 0.248 313 N C -2.344 173.046 175.510 -0.200 0.000 1.271 313 N CA -1.174 51.795 53.050 -0.136 0.000 0.913 313 N CB 0.380 38.805 38.487 -0.104 0.000 1.129 313 N HN 0.269 nan 8.380 nan 0.000 0.444 314 P HA 0.010 nan 4.420 nan 0.000 0.268 314 P C -0.900 176.235 177.300 -0.275 0.000 1.204 314 P CA -0.001 62.837 63.100 -0.438 0.000 0.768 314 P CB 0.655 31.912 31.700 -0.739 0.000 0.842 315 V N -0.596 119.160 119.914 -0.263 0.000 2.876 315 V HA 0.480 4.597 4.120 -0.005 0.000 0.312 315 V C -0.298 175.725 176.094 -0.118 0.000 1.085 315 V CA -1.190 61.082 62.300 -0.048 0.000 0.945 315 V CB 2.063 33.878 31.823 -0.013 0.000 1.017 315 V HN 0.346 nan 8.190 nan 0.000 0.428 316 D N 2.891 123.355 120.400 0.107 0.000 2.417 316 D HA 0.128 4.765 4.640 -0.005 0.000 0.250 316 D C 1.390 177.673 176.300 -0.029 0.000 1.166 316 D CA 0.885 54.928 54.000 0.071 0.000 0.881 316 D CB 1.932 42.844 40.800 0.187 0.000 1.164 316 D HN 1.020 nan 8.370 nan 0.000 0.467 317 T N 0.693 115.203 114.554 -0.073 0.000 3.100 317 T HA 0.242 4.589 4.350 -0.005 0.000 0.253 317 T C 1.515 176.043 174.700 -0.286 0.000 1.118 317 T CA 0.512 62.539 62.100 -0.123 0.000 1.058 317 T CB -0.005 68.861 68.868 -0.003 0.000 0.953 317 T HN 0.622 nan 8.240 nan 0.000 0.515 318 G N 1.625 110.318 108.800 -0.178 0.000 2.179 318 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.260 318 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.260 318 G C 0.544 175.335 174.900 -0.181 0.000 0.977 318 G CA 0.415 45.402 45.100 -0.188 0.000 0.641 318 G HN 0.670 nan 8.290 nan 0.000 0.533 319 H N 0.136 119.246 119.070 0.066 0.000 2.505 319 H HA 0.390 4.943 4.556 -0.005 0.000 0.289 319 H C 2.004 177.357 175.328 0.043 0.000 1.052 319 H CA 0.461 56.588 56.048 0.132 0.000 1.156 319 H CB 0.125 30.061 29.762 0.291 0.000 1.507 319 H HN 1.311 nan 8.280 nan 0.000 0.548 320 G N 2.009 110.841 108.800 0.054 0.000 2.153 320 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.252 320 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.252 320 G C 0.604 175.418 174.900 -0.143 0.000 0.994 320 G CA 0.805 45.871 45.100 -0.057 0.000 0.698 320 G HN 0.634 nan 8.290 nan 0.000 0.521 321 T N -3.479 111.029 114.554 -0.076 0.000 2.888 321 T HA 0.803 5.150 4.350 -0.005 0.000 0.288 321 T C -0.517 174.089 174.700 -0.157 0.000 1.063 321 T CA -0.442 61.583 62.100 -0.124 0.000 1.010 321 T CB 3.065 71.910 68.868 -0.038 0.000 1.214 321 T HN 0.878 nan 8.240 nan 0.000 0.533 322 V N 0.666 120.425 119.914 -0.259 0.000 2.656 322 V HA 0.783 4.900 4.120 -0.005 0.000 0.307 322 V C -0.689 175.222 176.094 -0.306 0.000 1.051 322 V CA -0.822 61.225 62.300 -0.422 0.000 0.893 322 V CB 1.727 33.046 31.823 -0.839 0.000 0.999 322 V HN 0.904 nan 8.190 nan 0.000 0.426 323 V N 6.393 126.145 119.914 -0.270 0.000 2.735 323 V HA 0.729 4.846 4.120 -0.005 0.000 0.310 323 V C -0.646 175.350 176.094 -0.163 0.000 1.061 323 V CA -0.447 61.754 62.300 -0.166 0.000 0.913 323 V CB 1.862 33.621 31.823 -0.107 0.000 1.005 323 V HN 0.826 nan 8.190 nan 0.000 0.428 324 I N 2.167 122.685 120.570 -0.086 0.000 3.002 324 I HA 0.742 4.909 4.170 -0.005 0.000 0.310 324 I C -0.803 175.338 176.117 0.041 0.000 1.087 324 I CA -0.766 60.532 61.300 -0.003 0.000 1.017 324 I CB 2.287 40.355 38.000 0.112 0.000 1.226 324 I HN 0.690 nan 8.210 nan 0.000 0.443 325 E N 3.219 123.476 120.200 0.095 0.000 2.199 325 E HA 0.563 4.910 4.350 -0.005 0.000 0.265 325 E C -1.713 174.963 176.600 0.127 0.000 0.882 325 E CA -0.741 55.715 56.400 0.094 0.000 0.759 325 E CB 2.121 31.867 29.700 0.076 0.000 1.148 325 E HN 0.608 nan 8.360 nan 0.000 0.412 326 L N 2.290 123.572 121.223 0.099 0.000 2.360 326 L HA 0.430 4.767 4.340 -0.005 0.000 0.271 326 L C 0.172 177.134 176.870 0.154 0.000 1.057 326 L CA -0.596 54.304 54.840 0.101 0.000 0.803 326 L CB 1.834 43.956 42.059 0.106 0.000 1.207 326 L HN 0.389 nan 8.230 nan 0.000 0.445 327 S N 0.965 116.756 115.700 0.152 0.000 2.472 327 S HA 0.438 4.905 4.470 -0.005 0.000 0.303 327 S C -1.245 173.426 174.600 0.119 0.000 1.099 327 S CA -0.435 57.836 58.200 0.119 0.000 1.077 327 S CB 0.753 63.990 63.200 0.061 0.000 1.031 327 S HN 0.369 nan 8.310 nan 0.000 0.487 328 Y N 4.143 124.366 120.300 -0.129 0.000 2.342 328 Y HA 0.379 4.926 4.550 -0.005 0.000 0.338 328 Y C 1.198 176.898 175.900 -0.334 0.000 0.965 328 Y CA -0.778 57.053 58.100 -0.448 0.000 1.159 328 Y CB 1.363 39.506 38.460 -0.529 0.000 1.157 328 Y HN 0.750 nan 8.280 nan 0.000 0.486 329 S N 2.544 117.725 115.700 -0.865 0.000 2.453 329 S HA 0.112 4.579 4.470 -0.005 0.000 0.231 329 S C 1.012 175.098 174.600 -0.856 0.000 1.005 329 S CA 0.385 58.188 58.200 -0.662 0.000 0.949 329 S CB -0.550 62.392 63.200 -0.430 0.000 0.774 329 S HN 0.819 nan 8.310 nan 0.000 0.510 330 G N 0.776 108.540 108.800 -1.727 0.000 2.599 330 G HA2 0.436 4.394 3.960 -0.005 0.000 0.264 330 G HA3 0.436 4.394 3.960 -0.005 0.000 0.264 330 G C 0.278 174.934 174.900 -0.406 0.000 1.200 330 G CA -0.097 44.411 45.100 -0.986 0.000 0.896 330 G HN 0.616 nan 8.290 nan 0.000 0.536 331 S N -1.396 114.212 115.700 -0.152 0.000 2.754 331 S HA 0.109 4.576 4.470 -0.005 0.000 0.247 331 S C 0.507 175.114 174.600 0.012 0.000 1.031 331 S CA 0.176 58.347 58.200 -0.048 0.000 1.014 331 S CB 0.519 63.681 63.200 -0.063 0.000 0.918 331 S HN 0.619 nan 8.310 nan 0.000 0.519 332 D N 1.095 121.535 120.400 0.067 0.000 2.328 332 D HA 0.178 4.815 4.640 -0.005 0.000 0.221 332 D C 0.885 177.207 176.300 0.037 0.000 1.072 332 D CA -0.160 53.876 54.000 0.060 0.000 0.850 332 D CB -0.382 40.462 40.800 0.072 0.000 0.922 332 D HN 0.429 nan 8.370 nan 0.000 0.516 333 G N 1.036 109.847 108.800 0.019 0.000 2.599 333 G HA2 0.374 4.331 3.960 -0.005 0.000 0.264 333 G HA3 0.374 4.331 3.960 -0.005 0.000 0.264 333 G C -2.605 172.242 174.900 -0.088 0.000 1.200 333 G CA -1.061 43.969 45.100 -0.117 0.000 0.896 333 G HN -0.010 nan 8.290 nan 0.000 0.536 334 P HA 0.286 nan 4.420 nan 0.000 0.268 334 P C -0.074 176.828 177.300 -0.664 0.000 1.204 334 P CA -0.190 62.586 63.100 -0.541 0.000 0.768 334 P CB 0.460 31.842 31.700 -0.529 0.000 0.842 335 c N 0.741 118.743 118.600 -0.998 0.000 3.239 335 c HA 0.586 5.153 4.570 -0.005 0.000 0.317 335 c C -0.573 173.142 174.090 -0.626 0.000 1.310 335 c CA -1.329 54.661 56.329 -0.566 0.000 1.371 335 c CB 1.059 43.402 42.510 -0.278 0.000 1.714 335 c HN 0.480 nan 8.230 nan 0.000 0.473 336 K N 1.387 121.708 120.400 -0.131 0.000 2.322 336 K HA 0.555 4.872 4.320 -0.005 0.000 0.283 336 K C -0.431 176.147 176.600 -0.036 0.000 1.042 336 K CA -0.310 56.005 56.287 0.047 0.000 0.958 336 K CB 0.397 33.006 32.500 0.181 0.000 0.984 336 K HN 0.688 nan 8.250 nan 0.000 0.473 337 I N 7.531 128.072 120.570 -0.049 0.000 2.396 337 I HA 0.125 4.292 4.170 -0.005 0.000 0.289 337 I C -1.980 174.048 176.117 -0.149 0.000 1.056 337 I CA -2.252 58.955 61.300 -0.156 0.000 1.365 337 I CB 0.864 38.709 38.000 -0.258 0.000 1.407 337 I HN 0.435 nan 8.210 nan 0.000 0.509 338 P HA 0.345 nan 4.420 nan 0.000 0.280 338 P C -0.671 176.528 177.300 -0.168 0.000 1.300 338 P CA -0.040 63.000 63.100 -0.100 0.000 0.785 338 P CB 0.639 32.314 31.700 -0.041 0.000 0.874 339 I N 4.028 124.525 120.570 -0.122 0.000 2.656 339 I HA 0.599 4.766 4.170 -0.005 0.000 0.292 339 I C -1.268 174.821 176.117 -0.047 0.000 1.144 339 I CA -1.060 60.172 61.300 -0.113 0.000 1.038 339 I CB 2.042 39.948 38.000 -0.157 0.000 1.244 339 I HN 0.152 nan 8.210 nan 0.000 0.420 340 V N 2.534 122.439 119.914 -0.016 0.000 3.114 340 V HA 0.700 4.817 4.120 -0.005 0.000 0.308 340 V C -0.759 175.352 176.094 0.029 0.000 1.168 340 V CA -0.687 61.616 62.300 0.005 0.000 1.015 340 V CB 1.575 33.407 31.823 0.015 0.000 1.050 340 V HN 0.746 nan 8.190 nan 0.000 0.433 341 S N 1.589 117.303 115.700 0.024 0.000 2.566 341 S HA 0.795 5.262 4.470 -0.005 0.000 0.324 341 S C -0.550 174.084 174.600 0.057 0.000 1.081 341 S CA -0.034 58.188 58.200 0.036 0.000 1.105 341 S CB 0.618 63.811 63.200 -0.013 0.000 0.981 341 S HN 2.083 nan 8.310 nan 0.000 0.464 342 V N 2.562 122.540 119.914 0.108 0.000 3.046 342 V HA 0.932 5.049 4.120 -0.005 0.000 0.316 342 V C 1.034 177.227 176.094 0.165 0.000 1.104 342 V CA -0.300 62.069 62.300 0.115 0.000 1.006 342 V CB 0.968 32.858 31.823 0.111 0.000 1.058 342 V HN 0.824 nan 8.190 nan 0.000 0.440 343 A N 1.677 124.581 122.820 0.140 0.000 1.968 343 A HA 0.419 4.736 4.320 -0.005 0.000 0.217 343 A C 1.191 178.926 177.584 0.252 0.000 1.169 343 A CA 1.315 53.449 52.037 0.162 0.000 0.638 343 A CB -0.581 18.483 19.000 0.107 0.000 0.812 343 A HN 1.975 nan 8.150 nan 0.000 0.446 344 S N -3.187 112.632 115.700 0.199 0.000 2.565 344 S HA 0.490 4.957 4.470 -0.005 0.000 0.269 344 S C -0.062 174.527 174.600 -0.017 0.000 1.153 344 S CA -0.593 57.685 58.200 0.131 0.000 0.835 344 S CB 0.519 63.770 63.200 0.084 0.000 1.122 344 S HN -0.015 nan 8.310 nan 0.000 0.462 345 L N 1.691 122.785 121.223 -0.216 0.000 2.265 345 L HA 0.095 4.432 4.340 -0.005 0.000 0.215 345 L C 1.840 178.665 176.870 -0.075 0.000 1.117 345 L CA 1.346 56.084 54.840 -0.169 0.000 0.782 345 L CB -0.947 40.957 42.059 -0.260 0.000 0.914 345 L HN 0.700 nan 8.230 nan 0.000 0.441 346 N N -0.936 117.731 118.700 -0.056 0.000 2.461 346 N HA -0.035 4.702 4.740 -0.005 0.000 0.188 346 N C -0.004 175.504 175.510 -0.003 0.000 1.134 346 N CA 0.399 53.435 53.050 -0.024 0.000 0.878 346 N CB 0.132 38.608 38.487 -0.018 0.000 0.972 346 N HN 0.232 nan 8.380 nan 0.000 0.456 347 D N 0.309 120.714 120.400 0.008 0.000 2.386 347 D HA 0.173 4.810 4.640 -0.005 0.000 0.247 347 D C 0.219 176.536 176.300 0.028 0.000 1.336 347 D CA -0.320 53.692 54.000 0.020 0.000 0.976 347 D CB 0.690 41.508 40.800 0.029 0.000 1.257 347 D HN -0.266 nan 8.370 nan 0.000 0.570 348 M N 1.650 121.264 119.600 0.023 0.000 2.505 348 M HA 0.096 4.573 4.480 -0.005 0.000 0.230 348 M C 0.285 176.602 176.300 0.028 0.000 1.153 348 M CA 0.176 55.492 55.300 0.027 0.000 0.997 348 M CB -0.691 31.921 32.600 0.020 0.000 1.606 348 M HN 0.211 nan 8.290 nan 0.000 0.481 349 T N 3.532 118.103 114.554 0.028 0.000 2.867 349 T HA 0.136 4.483 4.350 -0.005 0.000 0.297 349 T C -2.309 172.408 174.700 0.028 0.000 0.989 349 T CA -0.595 61.520 62.100 0.024 0.000 1.159 349 T CB 0.253 69.135 68.868 0.024 0.000 0.928 349 T HN 0.110 nan 8.240 nan 0.000 0.538 350 P HA 0.135 nan 4.420 nan 0.000 0.271 350 P C 0.667 177.978 177.300 0.018 0.000 1.226 350 P CA -0.235 62.876 63.100 0.019 0.000 0.765 350 P CB 0.629 32.335 31.700 0.010 0.000 0.835 351 V N 1.509 121.435 119.914 0.021 0.000 3.371 351 V HA 0.392 4.509 4.120 -0.005 0.000 0.246 351 V C 0.899 176.996 176.094 0.005 0.000 1.303 351 V CA 0.749 63.061 62.300 0.019 0.000 1.156 351 V CB -0.691 31.152 31.823 0.033 0.000 0.929 351 V HN 0.467 nan 8.190 nan 0.000 0.459 352 G N 1.712 110.510 108.800 -0.003 0.000 2.562 352 G HA2 0.600 4.557 3.960 -0.005 0.000 0.275 352 G HA3 0.600 4.557 3.960 -0.005 0.000 0.275 352 G C -0.305 174.574 174.900 -0.035 0.000 1.196 352 G CA -0.586 44.496 45.100 -0.031 0.000 0.908 352 G HN 0.868 nan 8.290 nan 0.000 0.524 353 R N -0.446 120.021 120.500 -0.056 0.000 2.807 353 R HA 0.610 4.947 4.340 -0.005 0.000 0.276 353 R C -0.996 175.269 176.300 -0.059 0.000 0.979 353 R CA -1.001 55.069 56.100 -0.050 0.000 0.928 353 R CB 1.450 31.722 30.300 -0.047 0.000 1.191 353 R HN 0.322 nan 8.270 nan 0.000 0.471 354 L N 2.859 124.057 121.223 -0.042 0.000 2.331 354 L HA 0.197 4.534 4.340 -0.005 0.000 0.278 354 L C 1.086 177.937 176.870 -0.032 0.000 1.106 354 L CA -0.645 54.175 54.840 -0.034 0.000 0.824 354 L CB 1.595 43.645 42.059 -0.016 0.000 1.142 354 L HN 0.613 nan 8.230 nan 0.000 0.443 355 V N 0.787 120.687 119.914 -0.023 0.000 2.446 355 V HA -0.104 4.013 4.120 -0.005 0.000 0.244 355 V C 1.167 177.249 176.094 -0.020 0.000 1.039 355 V CA 1.152 63.444 62.300 -0.014 0.000 1.045 355 V CB -0.236 31.617 31.823 0.049 0.000 0.681 355 V HN 0.840 nan 8.190 nan 0.000 0.459 356 T N 2.641 117.231 114.554 0.061 0.000 3.182 356 T HA 0.274 4.621 4.350 -0.005 0.000 0.274 356 T C -0.019 174.721 174.700 0.065 0.000 0.997 356 T CA 0.076 62.249 62.100 0.122 0.000 1.082 356 T CB -0.015 68.949 68.868 0.160 0.000 1.005 356 T HN 0.054 nan 8.240 nan 0.000 0.688 357 V N 4.070 124.005 119.914 0.035 0.000 2.655 357 V HA 0.095 4.212 4.120 -0.005 0.000 0.300 357 V C 1.182 177.307 176.094 0.051 0.000 1.044 357 V CA -0.352 61.963 62.300 0.026 0.000 1.095 357 V CB 0.098 31.923 31.823 0.004 0.000 0.952 357 V HN 1.036 nan 8.190 nan 0.000 0.485 358 N N 2.904 121.632 118.700 0.048 0.000 2.696 358 N HA -0.120 4.617 4.740 -0.005 0.000 0.256 358 N C -2.355 173.227 175.510 0.119 0.000 1.031 358 N CA 0.229 53.322 53.050 0.071 0.000 0.730 358 N CB -0.609 37.909 38.487 0.051 0.000 0.894 358 N HN 0.508 nan 8.380 nan 0.000 0.544 359 P HA 0.224 nan 4.420 nan 0.000 0.268 359 P C -0.700 176.720 177.300 0.200 0.000 1.205 359 P CA 0.239 63.416 63.100 0.127 0.000 0.771 359 P CB 0.326 32.053 31.700 0.045 0.000 0.858 360 F N 2.186 122.129 119.950 -0.011 0.000 2.588 360 F HA 0.277 4.802 4.527 -0.005 0.000 0.314 360 F C -1.040 174.732 175.800 -0.047 0.000 1.134 360 F CA -0.991 56.979 58.000 -0.050 0.000 0.961 360 F CB 1.627 40.594 39.000 -0.054 0.000 1.239 360 F HN -0.038 nan 8.300 nan 0.000 0.448 361 V N 5.962 125.571 119.914 -0.509 0.000 2.455 361 V HA 0.429 4.546 4.120 -0.005 0.000 0.273 361 V C 0.669 176.409 176.094 -0.591 0.000 1.045 361 V CA 0.466 62.523 62.300 -0.405 0.000 0.976 361 V CB 0.973 32.536 31.823 -0.435 0.000 0.993 361 V HN 0.923 nan 8.190 nan 0.000 0.475 362 A N 3.915 126.618 122.820 -0.195 0.000 2.430 362 A HA 0.463 4.780 4.320 -0.005 0.000 0.243 362 A C 0.747 178.298 177.584 -0.055 0.000 1.254 362 A CA 0.280 52.283 52.037 -0.057 0.000 0.914 362 A CB 0.290 19.389 19.000 0.165 0.000 0.998 362 A HN 0.713 nan 8.150 nan 0.000 0.515 363 T N -1.719 112.784 114.554 -0.086 0.000 2.883 363 T HA 0.370 4.717 4.350 -0.005 0.000 0.301 363 T C 0.902 175.582 174.700 -0.034 0.000 1.158 363 T CA 0.336 62.416 62.100 -0.033 0.000 1.007 363 T CB 1.504 70.371 68.868 -0.001 0.000 1.186 363 T HN 0.342 nan 8.240 nan 0.000 0.499 364 S N 1.355 117.047 115.700 -0.013 0.000 2.593 364 S HA 0.202 4.669 4.470 -0.005 0.000 0.217 364 S C 0.747 175.345 174.600 -0.005 0.000 0.966 364 S CA -0.335 57.864 58.200 -0.003 0.000 0.914 364 S CB -0.094 63.107 63.200 0.003 0.000 0.776 364 S HN 0.524 nan 8.310 nan 0.000 0.523 365 S N 2.401 118.099 115.700 -0.004 0.000 2.564 365 S HA 0.612 5.079 4.470 -0.005 0.000 0.278 365 S C 0.519 175.105 174.600 -0.023 0.000 1.333 365 S CA -0.363 57.830 58.200 -0.012 0.000 1.048 365 S CB 0.833 64.031 63.200 -0.004 0.000 0.900 365 S HN 0.702 nan 8.310 nan 0.000 0.505 366 A N 2.998 125.787 122.820 -0.052 0.000 2.386 366 A HA 0.456 4.774 4.320 -0.005 0.000 0.248 366 A C 0.777 178.312 177.584 -0.080 0.000 1.082 366 A CA -0.547 51.429 52.037 -0.101 0.000 0.789 366 A CB -0.177 18.751 19.000 -0.120 0.000 1.025 366 A HN 0.929 nan 8.150 nan 0.000 0.490 367 N N -0.568 118.062 118.700 -0.118 0.000 2.776 367 N HA -0.154 4.583 4.740 -0.005 0.000 0.249 367 N C 0.195 175.701 175.510 -0.007 0.000 1.111 367 N CA 1.197 54.206 53.050 -0.068 0.000 0.711 367 N CB -2.016 36.438 38.487 -0.055 0.000 1.065 367 N HN 1.098 nan 8.380 nan 0.000 0.556 368 S N -0.453 115.261 115.700 0.023 0.000 2.603 368 S HA 0.481 4.948 4.470 -0.005 0.000 0.268 368 S C 0.308 174.955 174.600 0.078 0.000 1.317 368 S CA -0.320 57.909 58.200 0.049 0.000 1.012 368 S CB 2.083 65.313 63.200 0.051 0.000 0.926 368 S HN 0.169 nan 8.310 nan 0.000 0.539 369 K N 0.764 121.212 120.400 0.080 0.000 2.156 369 K HA 0.707 5.024 4.320 -0.005 0.000 0.254 369 K C -1.456 175.209 176.600 0.109 0.000 0.950 369 K CA -0.967 55.378 56.287 0.098 0.000 0.849 369 K CB 1.959 34.508 32.500 0.082 0.000 1.100 369 K HN 0.464 nan 8.250 nan 0.000 0.434 370 V N 3.251 123.237 119.914 0.121 0.000 2.612 370 V HA 0.262 4.379 4.120 -0.005 0.000 0.301 370 V C -0.694 175.461 176.094 0.101 0.000 1.059 370 V CA -0.953 61.418 62.300 0.118 0.000 0.886 370 V CB 1.788 33.683 31.823 0.119 0.000 1.007 370 V HN 0.683 nan 8.190 nan 0.000 0.426 371 L N 5.820 127.107 121.223 0.107 0.000 2.326 371 L HA 0.785 5.122 4.340 -0.005 0.000 0.278 371 L C -0.945 175.972 176.870 0.078 0.000 1.092 371 L CA -0.052 54.834 54.840 0.077 0.000 0.810 371 L CB 1.367 43.466 42.059 0.066 0.000 1.153 371 L HN 0.518 nan 8.230 nan 0.000 0.439 372 V N 4.545 124.483 119.914 0.040 0.000 2.623 372 V HA 0.392 4.509 4.120 -0.005 0.000 0.304 372 V C -0.559 175.537 176.094 0.003 0.000 1.054 372 V CA -0.680 61.642 62.300 0.036 0.000 0.882 372 V CB 1.666 33.492 31.823 0.005 0.000 1.002 372 V HN 0.812 nan 8.190 nan 0.000 0.424 373 E N 5.759 125.980 120.200 0.034 0.000 2.191 373 E HA 0.839 5.186 4.350 -0.005 0.000 0.274 373 E C -0.761 175.824 176.600 -0.025 0.000 0.948 373 E CA -0.637 55.766 56.400 0.005 0.000 0.802 373 E CB 1.685 31.435 29.700 0.084 0.000 1.137 373 E HN 0.797 nan 8.360 nan 0.000 0.397 374 M N 1.479 121.023 119.600 -0.093 0.000 2.813 374 M HA 0.470 4.947 4.480 -0.005 0.000 0.270 374 M C -1.546 174.649 176.300 -0.175 0.000 1.267 374 M CA -0.905 54.324 55.300 -0.118 0.000 0.822 374 M CB 2.154 34.678 32.600 -0.126 0.000 1.671 374 M HN 0.417 nan 8.290 nan 0.000 0.468 375 E N 2.674 122.772 120.200 -0.170 0.000 2.331 375 E HA 0.505 4.852 4.350 -0.005 0.000 0.243 375 E C -2.726 173.769 176.600 -0.176 0.000 0.925 375 E CA -1.890 54.390 56.400 -0.200 0.000 0.760 375 E CB 1.823 31.403 29.700 -0.199 0.000 1.254 375 E HN 0.408 nan 8.360 nan 0.000 0.419 376 P HA 0.231 nan 4.420 nan 0.000 0.274 376 P C -2.596 174.617 177.300 -0.146 0.000 1.246 376 P CA -1.505 61.508 63.100 -0.145 0.000 0.795 376 P CB 0.278 31.892 31.700 -0.143 0.000 1.006 377 P HA 0.173 nan 4.420 nan 0.000 0.274 377 P C -0.228 177.010 177.300 -0.103 0.000 1.256 377 P CA -0.181 62.897 63.100 -0.037 0.000 0.795 377 P CB 0.408 32.124 31.700 0.027 0.000 1.038 378 F N 0.070 119.990 119.950 -0.051 0.000 2.490 378 F HA 0.373 4.897 4.527 -0.005 0.000 0.336 378 F C 1.921 177.634 175.800 -0.145 0.000 1.178 378 F CA 2.032 59.975 58.000 -0.095 0.000 1.301 378 F CB -0.405 38.550 39.000 -0.074 0.000 1.175 378 F HN 0.749 nan 8.300 nan 0.000 0.593 379 G N 1.785 110.514 108.800 -0.118 0.000 2.553 379 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.242 379 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.242 379 G C -1.190 173.513 174.900 -0.329 0.000 1.277 379 G CA -0.562 44.374 45.100 -0.274 0.000 0.910 379 G HN 0.594 nan 8.290 nan 0.000 0.576 380 D N 1.120 121.476 120.400 -0.074 0.000 2.255 380 D HA 0.616 5.253 4.640 -0.005 0.000 0.249 380 D C 0.786 177.076 176.300 -0.018 0.000 1.078 380 D CA 0.930 54.937 54.000 0.012 0.000 0.896 380 D CB 1.436 42.361 40.800 0.209 0.000 1.194 380 D HN 1.118 nan 8.370 nan 0.000 0.429 381 S N 0.393 116.018 115.700 -0.125 0.000 2.672 381 S HA 0.605 5.072 4.470 -0.005 0.000 0.271 381 S C -1.555 172.900 174.600 -0.242 0.000 1.171 381 S CA -0.904 57.281 58.200 -0.025 0.000 0.817 381 S CB 1.002 64.217 63.200 0.025 0.000 1.150 381 S HN 0.360 nan 8.310 nan 0.000 0.478 382 Y N -0.268 120.105 120.300 0.122 0.000 2.499 382 Y HA 0.649 5.196 4.550 -0.005 0.000 0.347 382 Y C -0.357 175.615 175.900 0.119 0.000 0.987 382 Y CA -0.962 57.227 58.100 0.148 0.000 1.044 382 Y CB 1.724 40.273 38.460 0.147 0.000 1.245 382 Y HN 0.611 nan 8.280 nan 0.000 0.461 383 I N 3.774 124.515 120.570 0.285 0.000 2.312 383 I HA 0.384 4.551 4.170 -0.005 0.000 0.290 383 I C -1.010 175.279 176.117 0.288 0.000 1.008 383 I CA -0.762 60.670 61.300 0.219 0.000 1.226 383 I CB 0.867 38.976 38.000 0.181 0.000 1.371 383 I HN 0.212 nan 8.210 nan 0.000 0.468 384 V N 7.551 127.574 119.914 0.182 0.000 2.409 384 V HA 0.443 4.560 4.120 -0.005 0.000 0.291 384 V C -0.158 175.961 176.094 0.042 0.000 1.020 384 V CA -0.626 61.759 62.300 0.142 0.000 0.848 384 V CB 2.071 33.956 31.823 0.105 0.000 0.990 384 V HN 0.397 nan 8.190 nan 0.000 0.430 385 V N 3.791 123.706 119.914 0.001 0.000 2.531 385 V HA 1.003 5.120 4.120 -0.005 0.000 0.301 385 V C 0.406 176.438 176.094 -0.103 0.000 1.034 385 V CA 0.288 62.488 62.300 -0.166 0.000 0.865 385 V CB 1.180 32.785 31.823 -0.362 0.000 0.995 385 V HN 1.338 nan 8.190 nan 0.000 0.424 386 G N 4.628 113.362 108.800 -0.110 0.000 2.555 386 G HA2 0.049 4.006 3.960 -0.005 0.000 0.686 386 G HA3 0.049 4.006 3.960 -0.005 0.000 0.686 386 G C -0.939 173.995 174.900 0.057 0.000 1.275 386 G CA -0.372 44.774 45.100 0.075 0.000 0.871 386 G HN 1.034 nan 8.290 nan 0.000 0.603 387 R N 0.076 120.630 120.500 0.090 0.000 2.939 387 R HA 0.875 5.212 4.340 -0.005 0.000 0.254 387 R C 1.197 177.533 176.300 0.061 0.000 1.123 387 R CA 0.037 56.174 56.100 0.061 0.000 1.020 387 R CB 0.751 31.086 30.300 0.059 0.000 1.206 387 R HN 2.602 nan 8.270 nan 0.000 0.491 388 G N 1.215 110.042 108.800 0.045 0.000 2.627 388 G HA2 -0.417 3.540 3.960 -0.005 0.000 0.312 388 G HA3 -0.417 3.540 3.960 -0.005 0.000 0.312 388 G C 0.034 174.957 174.900 0.039 0.000 1.299 388 G CA 0.863 45.986 45.100 0.039 0.000 0.989 388 G HN 0.966 nan 8.290 nan 0.000 0.547 389 D N 0.179 120.602 120.400 0.037 0.000 2.370 389 D HA 0.181 4.818 4.640 -0.005 0.000 0.230 389 D C 1.332 177.658 176.300 0.044 0.000 1.143 389 D CA 0.368 54.389 54.000 0.035 0.000 0.834 389 D CB 0.271 41.087 40.800 0.026 0.000 0.944 389 D HN 0.375 nan 8.370 nan 0.000 0.504 390 K N 0.302 120.738 120.400 0.060 0.000 2.358 390 K HA 0.035 4.352 4.320 -0.005 0.000 0.197 390 K C 0.821 177.479 176.600 0.098 0.000 1.025 390 K CA -0.176 56.157 56.287 0.077 0.000 1.104 390 K CB 0.416 32.974 32.500 0.096 0.000 0.855 390 K HN 0.518 nan 8.250 nan 0.000 0.531 391 Q N 2.056 121.905 119.800 0.081 0.000 2.364 391 Q HA 0.212 4.549 4.340 -0.005 0.000 0.267 391 Q C -0.064 175.990 176.000 0.091 0.000 0.999 391 Q CA -0.107 55.745 55.803 0.082 0.000 0.886 391 Q CB 0.549 29.323 28.738 0.060 0.000 1.243 391 Q HN 0.246 nan 8.270 nan 0.000 0.415 392 I N 0.037 120.667 120.570 0.100 0.000 2.910 392 I HA 0.691 4.858 4.170 -0.005 0.000 0.310 392 I C -1.404 174.849 176.117 0.228 0.000 1.043 392 I CA -1.348 60.045 61.300 0.154 0.000 1.053 392 I CB 2.310 40.395 38.000 0.141 0.000 1.242 392 I HN 0.914 nan 8.210 nan 0.000 0.452 393 N N 0.232 119.138 118.700 0.344 0.000 2.494 393 N HA 0.469 5.206 4.740 -0.005 0.000 0.270 393 N C -1.462 174.318 175.510 0.450 0.000 1.285 393 N CA -0.830 52.461 53.050 0.401 0.000 0.812 393 N CB 1.427 40.073 38.487 0.265 0.000 1.557 393 N HN 0.727 nan 8.380 nan 0.000 0.487 394 H N -0.114 119.154 119.070 0.329 0.000 2.782 394 H HA 0.220 4.773 4.556 -0.005 0.000 0.347 394 H C -1.107 174.325 175.328 0.174 0.000 1.038 394 H CA -0.384 55.731 56.048 0.112 0.000 1.255 394 H CB 1.047 30.600 29.762 -0.348 0.000 1.623 394 H HN 0.760 nan 8.280 nan 0.000 0.525 395 H N 4.776 123.936 119.070 0.149 0.000 2.871 395 H HA -0.022 4.531 4.556 -0.005 0.000 0.355 395 H C -0.810 174.625 175.328 0.178 0.000 1.092 395 H CA 0.398 56.358 56.048 -0.148 0.000 1.420 395 H CB 0.828 30.463 29.762 -0.212 0.000 1.400 395 H HN 0.549 nan 8.280 nan 0.000 0.604 396 W N 5.164 125.876 121.300 -0.981 0.000 3.022 396 W HA 0.247 4.904 4.660 -0.005 0.000 0.335 396 W C -1.615 174.419 176.519 -0.809 0.000 1.133 396 W CA -0.682 56.236 57.345 -0.711 0.000 1.219 396 W CB 1.615 30.851 29.460 -0.374 0.000 1.409 396 W HN 0.777 nan 8.180 nan 0.000 0.507 397 H N 3.558 121.839 119.070 -1.315 0.000 2.609 397 H HA 0.339 4.893 4.556 -0.005 0.000 0.344 397 H C -1.326 173.536 175.328 -0.776 0.000 1.040 397 H CA -0.478 55.124 56.048 -0.742 0.000 1.216 397 H CB 1.821 31.330 29.762 -0.422 0.000 1.529 397 H HN 0.297 nan 8.280 nan 0.000 0.519 398 K N 4.418 124.456 120.400 -0.604 0.000 2.358 398 K HA 0.751 5.069 4.320 -0.005 0.000 0.260 398 K C -1.477 174.979 176.600 -0.240 0.000 0.956 398 K CA -0.539 55.570 56.287 -0.295 0.000 0.834 398 K CB 1.142 33.494 32.500 -0.247 0.000 1.102 398 K HN 0.616 nan 8.250 nan 0.000 0.431 399 A N 2.734 125.547 122.820 -0.012 0.000 2.470 399 A HA 0.919 5.236 4.320 -0.005 0.000 0.271 399 A C -0.278 177.431 177.584 0.209 0.000 1.269 399 A CA -0.370 51.756 52.037 0.149 0.000 0.828 399 A CB 1.328 20.449 19.000 0.201 0.000 1.374 399 A HN 0.819 nan 8.150 nan 0.000 0.454 400 G N -1.164 107.745 108.800 0.182 0.000 3.214 400 G HA2 0.486 4.443 3.960 -0.005 0.000 0.188 400 G HA3 0.486 4.443 3.960 -0.005 0.000 0.188 400 G C -0.192 174.758 174.900 0.082 0.000 1.126 400 G CA 0.475 45.666 45.100 0.152 0.000 0.796 400 G HN 1.151 nan 8.290 nan 0.000 0.631 401 S N 0.599 116.333 115.700 0.056 0.000 2.549 401 S HA 0.403 4.870 4.470 -0.005 0.000 0.286 401 S C 1.167 175.783 174.600 0.027 0.000 1.314 401 S CA 0.364 58.584 58.200 0.034 0.000 1.062 401 S CB -0.277 62.937 63.200 0.023 0.000 0.865 401 S HN 0.994 nan 8.310 nan 0.000 0.498 402 T N 3.368 117.935 114.554 0.021 0.000 2.680 402 T HA 0.221 4.568 4.350 -0.005 0.000 0.314 402 T C 0.371 175.076 174.700 0.009 0.000 1.045 402 T CA -0.814 61.294 62.100 0.014 0.000 1.025 402 T CB 0.145 69.017 68.868 0.007 0.000 1.000 402 T HN 0.479 nan 8.240 nan 0.000 0.535 403 L N 1.633 122.859 121.223 0.005 0.000 2.513 403 L HA 0.520 4.857 4.340 -0.005 0.000 0.272 403 L C 0.606 177.477 176.870 0.001 0.000 1.187 403 L CA 1.578 56.419 54.840 0.002 0.000 0.895 403 L CB -0.481 41.577 42.059 -0.000 0.000 1.147 403 L HN 1.248 nan 8.230 nan 0.000 0.483 404 G N 0.000 108.800 108.800 0.000 0.000 5.446 404 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 404 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 404 G CA 0.000 45.100 45.100 0.000 0.000 0.502 404 G HN 0.000 nan 8.290 nan 0.000 0.925