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 2ch6_1_C DATA FIRST_RESID 2 DATA SEQUENCE AAIYGGVEGG GTRSEVLLVS EDGKILAEAD GLSTNXXXXG TDKCVERINE DATA SEQUENCE MVNRAKRKAG VDPLVPLRSL GLSLSGGXXE DAGRILIEEL RDRFPYLSES DATA SEQUENCE YLITTDAAGS IATATPDGGV VLISGTGSNC RLINPDGSES GCGGWGHMMG DATA SEQUENCE DEGSAYWIAH QAVKIVFDSI DNLEAAPHDI GYVKQAMFHY FQVPDRLGIL DATA SEQUENCE THLYRDFDKC RFAGFCRKIA EGAQQGDPLS RYIFRKAGEM LGRHIVAVLP DATA SEQUENCE EIDPVLFQGK IGLPILCVGS VWKSWELLKE GFLLALTQGR EIQAQNFFSS DATA SEQUENCE FTLMKLRHSS ALGGASLGAR HIGHLLPMDY SANAIAFYSY TFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.523 177.584 -0.102 0.000 1.274 2 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 2 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 3 A N 0.565 123.303 122.820 -0.136 0.000 2.320 3 A HA 0.776 5.096 4.320 0.000 0.000 0.287 3 A C 0.288 177.611 177.584 -0.436 0.000 1.181 3 A CA 0.467 52.301 52.037 -0.339 0.000 0.831 3 A CB -0.214 18.542 19.000 -0.407 0.000 1.102 3 A HN 2.462 nan 8.150 nan 0.000 0.513 4 I N 2.154 122.420 120.570 -0.507 0.000 2.378 4 I HA 0.725 4.895 4.170 0.000 0.000 0.291 4 I C -1.092 174.718 176.117 -0.511 0.000 0.992 4 I CA -0.943 60.134 61.300 -0.372 0.000 1.154 4 I CB 0.255 38.146 38.000 -0.183 0.000 1.315 4 I HN 0.671 nan 8.210 nan 0.000 0.448 5 Y N 4.657 124.923 120.300 -0.056 0.000 2.352 5 Y HA 0.727 5.277 4.550 0.000 0.000 0.339 5 Y C 0.830 176.707 175.900 -0.038 0.000 0.992 5 Y CA -1.028 57.039 58.100 -0.056 0.000 1.100 5 Y CB 2.273 40.700 38.460 -0.055 0.000 1.192 5 Y HN 0.855 nan 8.280 nan 0.000 0.458 6 G N 0.487 109.348 108.800 0.101 0.000 2.400 6 G HA2 0.617 4.577 3.960 0.000 0.000 0.333 6 G HA3 0.617 4.577 3.960 0.000 0.000 0.333 6 G C -0.686 174.253 174.900 0.064 0.000 1.143 6 G CA -0.878 44.258 45.100 0.059 0.000 0.914 6 G HN 0.869 nan 8.290 nan 0.000 0.480 7 G N -1.077 107.752 108.800 0.048 0.000 2.620 7 G HA2 0.631 4.591 3.960 0.000 0.000 0.301 7 G HA3 0.631 4.591 3.960 0.000 0.000 0.301 7 G C -1.461 173.462 174.900 0.039 0.000 1.347 7 G CA -0.506 44.621 45.100 0.044 0.000 0.971 7 G HN 0.921 nan 8.290 nan 0.000 0.488 8 V N 0.439 120.377 119.914 0.041 0.000 2.709 8 V HA 0.532 4.652 4.120 0.000 0.000 0.308 8 V C -0.458 175.654 176.094 0.030 0.000 1.062 8 V CA -0.936 61.385 62.300 0.035 0.000 0.901 8 V CB 1.971 33.816 31.823 0.037 0.000 1.003 8 V HN 0.865 nan 8.190 nan 0.000 0.425 9 E N 2.544 122.760 120.200 0.027 0.000 2.073 9 E HA 0.657 5.007 4.350 0.000 0.000 0.269 9 E C -0.129 176.483 176.600 0.020 0.000 0.917 9 E CA -0.189 56.226 56.400 0.025 0.000 0.757 9 E CB 1.371 31.088 29.700 0.028 0.000 1.111 9 E HN 0.930 nan 8.360 nan 0.000 0.410 10 G N 1.573 110.383 108.800 0.017 0.000 3.140 10 G HA2 0.589 4.549 3.960 0.000 0.000 0.271 10 G HA3 0.589 4.549 3.960 0.000 0.000 0.271 10 G C 0.605 175.511 174.900 0.010 0.000 1.370 10 G CA -0.129 44.978 45.100 0.012 0.000 1.014 10 G HN 0.775 nan 8.290 nan 0.000 0.541 11 G N -1.402 107.402 108.800 0.007 0.000 2.550 11 G HA2 0.007 3.967 3.960 0.000 0.000 0.233 11 G HA3 0.007 3.967 3.960 0.000 0.000 0.233 11 G C 1.083 175.988 174.900 0.008 0.000 1.170 11 G CA 0.925 46.029 45.100 0.006 0.000 0.693 11 G HN 1.873 nan 8.290 nan 0.000 0.512 12 G N -1.037 107.770 108.800 0.012 0.000 2.621 12 G HA2 0.457 4.417 3.960 0.000 0.000 0.271 12 G HA3 0.457 4.417 3.960 0.000 0.000 0.271 12 G C 1.160 176.068 174.900 0.015 0.000 1.236 12 G CA 1.148 46.257 45.100 0.016 0.000 0.958 12 G HN 0.548 nan 8.290 nan 0.000 0.512 13 T N -0.644 113.921 114.554 0.019 0.000 2.759 13 T HA -0.077 4.273 4.350 0.000 0.000 0.269 13 T C 1.379 176.088 174.700 0.015 0.000 1.042 13 T CA 1.111 63.222 62.100 0.018 0.000 1.140 13 T CB -0.056 68.827 68.868 0.024 0.000 0.864 13 T HN 0.357 nan 8.240 nan 0.000 0.455 14 R N 0.675 121.185 120.500 0.017 0.000 2.720 14 R HA 0.525 4.865 4.340 0.000 0.000 0.272 14 R C -1.110 175.199 176.300 0.015 0.000 0.991 14 R CA -0.327 55.782 56.100 0.016 0.000 1.010 14 R CB 1.286 31.596 30.300 0.018 0.000 1.141 14 R HN 0.123 nan 8.270 nan 0.000 0.494 15 S N 0.762 116.470 115.700 0.013 0.000 2.569 15 S HA 0.469 4.939 4.470 0.000 0.000 0.280 15 S C -1.444 173.165 174.600 0.015 0.000 1.111 15 S CA -0.830 57.377 58.200 0.013 0.000 0.887 15 S CB 2.298 65.502 63.200 0.008 0.000 1.095 15 S HN 0.651 nan 8.310 nan 0.000 0.476 16 E N 0.449 120.659 120.200 0.018 0.000 2.388 16 E HA 0.558 4.908 4.350 0.000 0.000 0.280 16 E C -2.118 174.495 176.600 0.022 0.000 1.019 16 E CA -0.498 55.914 56.400 0.020 0.000 0.806 16 E CB 1.751 31.467 29.700 0.026 0.000 1.246 16 E HN 0.366 nan 8.360 nan 0.000 0.443 17 V N 3.939 123.865 119.914 0.020 0.000 2.588 17 V HA 0.512 4.632 4.120 0.000 0.000 0.304 17 V C -0.818 175.287 176.094 0.018 0.000 1.042 17 V CA -0.631 61.682 62.300 0.021 0.000 0.877 17 V CB 1.559 33.393 31.823 0.018 0.000 0.996 17 V HN 0.499 nan 8.190 nan 0.000 0.425 18 L N 5.623 126.856 121.223 0.018 0.000 2.376 18 L HA 0.572 4.912 4.340 0.000 0.000 0.275 18 L C -1.189 175.686 176.870 0.008 0.000 0.987 18 L CA -0.688 54.156 54.840 0.007 0.000 0.828 18 L CB 1.821 43.877 42.059 -0.004 0.000 1.249 18 L HN 0.279 nan 8.230 nan 0.000 0.409 19 L N 4.415 125.640 121.223 0.004 0.000 2.309 19 L HA 0.670 5.010 4.340 0.000 0.000 0.282 19 L C 0.047 176.924 176.870 0.011 0.000 1.036 19 L CA -0.584 54.262 54.840 0.010 0.000 0.806 19 L CB 1.711 43.768 42.059 -0.004 0.000 1.220 19 L HN 0.275 nan 8.230 nan 0.000 0.429 20 V N 0.944 120.887 119.914 0.049 0.000 2.823 20 V HA 0.610 4.730 4.120 0.000 0.000 0.312 20 V C 0.225 176.401 176.094 0.136 0.000 1.072 20 V CA -0.784 61.552 62.300 0.061 0.000 0.937 20 V CB 2.149 33.995 31.823 0.039 0.000 1.013 20 V HN 0.920 nan 8.190 nan 0.000 0.430 21 S N 1.045 116.805 115.700 0.099 0.000 2.672 21 S HA 0.349 4.819 4.470 0.000 0.000 0.276 21 S C 0.771 175.489 174.600 0.197 0.000 1.207 21 S CA -0.417 57.857 58.200 0.123 0.000 1.002 21 S CB 1.170 64.401 63.200 0.051 0.000 0.998 21 S HN 0.742 nan 8.310 nan 0.000 0.542 22 E N 0.404 120.751 120.200 0.246 0.000 2.253 22 E HA -0.223 4.127 4.350 0.000 0.000 0.202 22 E C 0.462 177.125 176.600 0.106 0.000 1.014 22 E CA 1.739 58.283 56.400 0.241 0.000 0.823 22 E CB -0.138 29.687 29.700 0.207 0.000 0.736 22 E HN 0.630 nan 8.360 nan 0.000 0.478 23 D N -2.185 118.255 120.400 0.067 0.000 2.389 23 D HA 0.093 4.733 4.640 0.000 0.000 0.206 23 D C 1.235 177.534 176.300 -0.002 0.000 1.055 23 D CA 0.868 54.883 54.000 0.026 0.000 0.856 23 D CB 1.148 41.961 40.800 0.021 0.000 0.957 23 D HN 0.295 nan 8.370 nan 0.000 0.509 24 G N 1.198 109.995 108.800 -0.005 0.000 2.201 24 G HA2 -0.244 3.716 3.960 0.000 0.000 0.212 24 G HA3 -0.244 3.716 3.960 0.000 0.000 0.212 24 G C 0.391 175.258 174.900 -0.054 0.000 0.994 24 G CA -0.156 44.918 45.100 -0.044 0.000 0.644 24 G HN 0.315 nan 8.290 nan 0.000 0.508 25 K N 1.151 121.532 120.400 -0.031 0.000 2.412 25 K HA 0.431 4.751 4.320 0.000 0.000 0.281 25 K C 0.388 176.962 176.600 -0.044 0.000 1.027 25 K CA -0.537 55.728 56.287 -0.037 0.000 0.989 25 K CB 0.064 32.553 32.500 -0.018 0.000 0.935 25 K HN 0.231 nan 8.250 nan 0.000 0.475 26 I N 7.412 127.938 120.570 -0.072 0.000 2.293 26 I HA -0.049 4.121 4.170 0.000 0.000 0.299 26 I C 1.179 177.271 176.117 -0.041 0.000 1.153 26 I CA -0.141 61.111 61.300 -0.080 0.000 1.302 26 I CB 0.252 38.157 38.000 -0.158 0.000 1.460 26 I HN 0.668 nan 8.210 nan 0.000 0.552 27 L N 5.034 126.242 121.223 -0.024 0.000 2.027 27 L HA 0.005 4.345 4.340 0.000 0.000 0.206 27 L C 1.267 178.131 176.870 -0.011 0.000 1.074 27 L CA 0.955 55.786 54.840 -0.015 0.000 0.745 27 L CB -0.293 41.759 42.059 -0.012 0.000 0.898 27 L HN 0.712 nan 8.230 nan 0.000 0.433 28 A N -0.886 121.928 122.820 -0.010 0.000 2.532 28 A HA 0.697 5.017 4.320 0.000 0.000 0.290 28 A C -1.057 176.527 177.584 0.001 0.000 1.143 28 A CA -0.504 51.531 52.037 -0.004 0.000 0.728 28 A CB 1.619 20.617 19.000 -0.004 0.000 1.317 28 A HN 0.079 nan 8.150 nan 0.000 0.414 29 E N -0.248 119.957 120.200 0.008 0.000 2.274 29 E HA 0.520 4.870 4.350 0.000 0.000 0.269 29 E C -1.295 175.314 176.600 0.014 0.000 0.891 29 E CA -0.550 55.860 56.400 0.017 0.000 0.784 29 E CB 2.120 31.837 29.700 0.030 0.000 1.225 29 E HN 0.855 nan 8.360 nan 0.000 0.412 30 A N 3.493 126.321 122.820 0.014 0.000 2.285 30 A HA 0.409 4.729 4.320 0.000 0.000 0.310 30 A C -0.673 176.918 177.584 0.012 0.000 1.266 30 A CA -0.744 51.299 52.037 0.010 0.000 0.832 30 A CB 0.679 19.683 19.000 0.007 0.000 1.163 30 A HN 0.445 nan 8.150 nan 0.000 0.499 31 D N 1.281 121.687 120.400 0.011 0.000 2.345 31 D HA 0.564 5.204 4.640 0.000 0.000 0.247 31 D C 0.653 176.956 176.300 0.006 0.000 1.108 31 D CA 1.156 55.162 54.000 0.010 0.000 0.894 31 D CB 1.590 42.396 40.800 0.009 0.000 1.203 31 D HN 0.731 nan 8.370 nan 0.000 0.430 32 G N 0.425 109.228 108.800 0.006 0.000 2.766 32 G HA2 0.544 4.504 3.960 0.000 0.000 0.288 32 G HA3 0.544 4.504 3.960 0.000 0.000 0.288 32 G C -0.324 174.577 174.900 0.002 0.000 1.408 32 G CA -0.649 44.452 45.100 0.002 0.000 0.852 32 G HN 0.378 nan 8.290 nan 0.000 0.487 33 L N -0.383 120.839 121.223 -0.002 0.000 2.776 33 L HA 0.440 4.780 4.340 0.000 0.000 0.165 33 L C 1.248 178.118 176.870 0.000 0.000 1.145 33 L CA -0.353 54.486 54.840 -0.001 0.000 1.230 33 L CB 0.164 42.220 42.059 -0.005 0.000 2.044 33 L HN 0.467 nan 8.230 nan 0.000 0.484 34 S N -0.767 114.933 115.700 -0.000 0.000 2.399 34 S HA 0.155 4.625 4.470 0.000 0.000 0.301 34 S C 0.417 175.016 174.600 -0.002 0.000 1.093 34 S CA -0.656 57.544 58.200 0.001 0.000 1.077 34 S CB 0.060 63.261 63.200 0.002 0.000 0.980 34 S HN 0.588 nan 8.310 nan 0.000 0.494 35 T N 1.872 116.426 114.554 -0.000 0.000 3.273 35 T HA 0.191 4.541 4.350 0.000 0.000 0.254 35 T C 0.679 175.378 174.700 -0.000 0.000 1.002 35 T CA -0.633 61.466 62.100 -0.002 0.000 0.913 35 T CB -0.411 68.456 68.868 -0.002 0.000 1.056 35 T HN 0.512 nan 8.240 nan 0.000 0.576 42 T N -0.103 114.455 114.554 0.005 0.000 3.058 42 T HA 0.166 4.516 4.350 0.000 0.000 0.247 42 T C 1.500 176.201 174.700 0.002 0.000 0.987 42 T CA 1.268 63.369 62.100 0.003 0.000 1.062 42 T CB -0.074 68.798 68.868 0.007 0.000 1.048 42 T HN 0.329 nan 8.240 nan 0.000 0.468 43 D N 2.165 122.573 120.400 0.012 0.000 2.178 43 D HA -0.032 4.608 4.640 0.000 0.000 0.201 43 D C 1.843 178.131 176.300 -0.020 0.000 0.980 43 D CA 0.935 54.944 54.000 0.016 0.000 0.842 43 D CB -0.146 40.675 40.800 0.036 0.000 0.948 43 D HN 0.294 nan 8.370 nan 0.000 0.472 44 K N -0.272 120.119 120.400 -0.016 0.000 2.288 44 K HA 0.019 4.339 4.320 0.000 0.000 0.201 44 K C 1.814 178.395 176.600 -0.033 0.000 1.048 44 K CA 0.473 56.746 56.287 -0.024 0.000 0.956 44 K CB 0.038 32.531 32.500 -0.012 0.000 0.746 44 K HN 0.212 nan 8.250 nan 0.000 0.461 45 C N -0.297 118.986 119.300 -0.028 0.000 2.489 45 C HA -0.029 4.431 4.460 0.000 0.000 0.279 45 C C 2.455 177.414 174.990 -0.052 0.000 1.266 45 C CA 0.052 59.051 59.018 -0.031 0.000 1.707 45 C CB -0.586 27.141 27.740 -0.022 0.000 2.059 45 C HN 0.204 nan 8.230 nan 0.000 0.481 46 V N 1.124 121.001 119.914 -0.061 0.000 2.317 46 V HA -0.318 3.802 4.120 0.000 0.000 0.251 46 V C 2.532 178.520 176.094 -0.178 0.000 1.065 46 V CA 2.481 64.720 62.300 -0.101 0.000 1.049 46 V CB -0.696 31.082 31.823 -0.075 0.000 0.651 46 V HN 0.641 nan 8.190 nan 0.000 0.450 47 E N -0.381 119.714 120.200 -0.176 0.000 2.046 47 E HA -0.191 4.159 4.350 0.000 0.000 0.190 47 E C 2.462 178.995 176.600 -0.112 0.000 0.982 47 E CA 0.956 57.245 56.400 -0.186 0.000 0.800 47 E CB -0.036 29.576 29.700 -0.147 0.000 0.756 47 E HN 0.497 nan 8.360 nan 0.000 0.449 48 R N -0.040 120.416 120.500 -0.073 0.000 2.189 48 R HA -0.047 4.293 4.340 0.000 0.000 0.223 48 R C 2.257 178.535 176.300 -0.036 0.000 1.092 48 R CA 0.805 56.877 56.100 -0.046 0.000 0.989 48 R CB -0.048 30.233 30.300 -0.031 0.000 0.876 48 R HN 0.283 nan 8.270 nan 0.000 0.457 49 I N -0.178 120.368 120.570 -0.040 0.000 2.333 49 I HA -0.194 3.976 4.170 0.000 0.000 0.246 49 I C 2.022 178.125 176.117 -0.024 0.000 1.106 49 I CA 1.082 62.370 61.300 -0.021 0.000 1.411 49 I CB -0.283 37.710 38.000 -0.010 0.000 1.082 49 I HN 0.184 nan 8.210 nan 0.000 0.420 50 N N 0.432 119.098 118.700 -0.057 0.000 2.166 50 N HA -0.243 4.497 4.740 0.000 0.000 0.186 50 N C 2.051 177.533 175.510 -0.048 0.000 1.019 50 N CA 0.880 53.892 53.050 -0.064 0.000 0.856 50 N CB 0.150 38.543 38.487 -0.156 0.000 0.993 50 N HN 0.224 nan 8.380 nan 0.000 0.426 51 E N 0.881 121.048 120.200 -0.054 0.000 2.047 51 E HA -0.212 4.138 4.350 0.000 0.000 0.191 51 E C 1.936 178.524 176.600 -0.020 0.000 0.987 51 E CA 1.001 57.379 56.400 -0.036 0.000 0.799 51 E CB -0.165 29.513 29.700 -0.038 0.000 0.752 51 E HN 0.417 nan 8.360 nan 0.000 0.449 52 M N -0.041 119.549 119.600 -0.017 0.000 2.080 52 M HA -0.163 4.317 4.480 0.000 0.000 0.260 52 M C 2.368 178.668 176.300 -0.001 0.000 1.068 52 M CA 1.282 56.578 55.300 -0.006 0.000 1.109 52 M CB -0.114 32.484 32.600 -0.003 0.000 1.342 52 M HN 0.039 nan 8.290 nan 0.000 0.405 53 V N 0.694 120.610 119.914 0.002 0.000 2.626 53 V HA -0.214 3.906 4.120 0.000 0.000 0.252 53 V C 1.511 177.607 176.094 0.004 0.000 1.067 53 V CA 1.714 64.019 62.300 0.008 0.000 1.081 53 V CB -0.686 31.150 31.823 0.021 0.000 0.686 53 V HN 0.530 nan 8.190 nan 0.000 0.468 54 N N 0.026 118.726 118.700 0.000 0.000 2.416 54 N HA -0.057 4.683 4.740 0.000 0.000 0.177 54 N C 1.795 177.303 175.510 -0.004 0.000 1.036 54 N CA 0.974 54.023 53.050 -0.001 0.000 0.901 54 N CB -0.310 38.176 38.487 -0.002 0.000 0.976 54 N HN 0.548 nan 8.380 nan 0.000 0.444 55 R N 0.850 121.347 120.500 -0.004 0.000 2.057 55 R HA 0.155 4.495 4.340 0.000 0.000 0.224 55 R C 1.782 178.080 176.300 -0.004 0.000 1.136 55 R CA 1.115 57.213 56.100 -0.004 0.000 0.968 55 R CB -0.229 30.068 30.300 -0.004 0.000 0.863 55 R HN 0.060 nan 8.270 nan 0.000 0.433 56 A N 0.724 123.543 122.820 -0.002 0.000 2.172 56 A HA -0.069 4.251 4.320 0.000 0.000 0.216 56 A C 1.764 179.344 177.584 -0.006 0.000 1.154 56 A CA 1.044 53.080 52.037 -0.002 0.000 0.701 56 A CB -0.217 18.784 19.000 0.001 0.000 0.789 56 A HN 0.350 nan 8.150 nan 0.000 0.465 57 K N -0.600 119.795 120.400 -0.008 0.000 2.021 57 K HA -0.012 4.308 4.320 0.000 0.000 0.205 57 K C 2.259 178.852 176.600 -0.012 0.000 1.047 57 K CA 1.099 57.379 56.287 -0.013 0.000 0.943 57 K CB -0.153 32.340 32.500 -0.013 0.000 0.725 57 K HN 0.329 nan 8.250 nan 0.000 0.439 58 R N 1.065 121.559 120.500 -0.010 0.000 2.127 58 R HA -0.131 4.209 4.340 0.000 0.000 0.238 58 R C 2.104 178.400 176.300 -0.008 0.000 1.134 58 R CA 1.471 57.565 56.100 -0.009 0.000 0.975 58 R CB -0.032 30.263 30.300 -0.008 0.000 0.865 58 R HN 0.083 nan 8.270 nan 0.000 0.447 59 K N -0.374 120.022 120.400 -0.006 0.000 2.097 59 K HA -0.085 4.235 4.320 0.000 0.000 0.206 59 K C 1.353 177.950 176.600 -0.005 0.000 1.049 59 K CA 1.471 57.755 56.287 -0.004 0.000 0.933 59 K CB 0.109 32.608 32.500 -0.002 0.000 0.717 59 K HN 0.116 nan 8.250 nan 0.000 0.442 60 A N -0.070 122.746 122.820 -0.008 0.000 2.507 60 A HA 0.340 4.660 4.320 0.000 0.000 0.270 60 A C 0.722 178.299 177.584 -0.012 0.000 1.318 60 A CA 0.288 52.319 52.037 -0.009 0.000 0.924 60 A CB -0.105 18.889 19.000 -0.011 0.000 1.061 60 A HN 0.323 nan 8.150 nan 0.000 0.516 61 G N -0.619 108.174 108.800 -0.011 0.000 2.295 61 G HA2 -0.153 3.807 3.960 0.000 0.000 0.287 61 G HA3 -0.153 3.807 3.960 0.000 0.000 0.287 61 G C -0.058 174.833 174.900 -0.016 0.000 1.055 61 G CA 0.458 45.550 45.100 -0.012 0.000 0.922 61 G HN 0.858 nan 8.290 nan 0.000 0.503 62 V N 0.201 120.103 119.914 -0.019 0.000 2.555 62 V HA 0.397 4.517 4.120 0.000 0.000 0.302 62 V C 0.384 176.463 176.094 -0.025 0.000 1.038 62 V CA -0.997 61.288 62.300 -0.025 0.000 0.887 62 V CB 1.892 33.697 31.823 -0.030 0.000 0.991 62 V HN 0.393 nan 8.190 nan 0.000 0.434 63 D N 7.176 127.559 120.400 -0.028 0.000 2.502 63 D HA 0.031 4.671 4.640 0.000 0.000 0.249 63 D C -1.096 175.187 176.300 -0.029 0.000 1.188 63 D CA -1.176 52.807 54.000 -0.029 0.000 0.890 63 D CB 1.480 42.260 40.800 -0.032 0.000 1.140 63 D HN 0.285 nan 8.370 nan 0.000 0.505 64 P HA -0.100 nan 4.420 nan 0.000 0.221 64 P C 1.231 178.516 177.300 -0.025 0.000 1.150 64 P CA 0.735 63.823 63.100 -0.020 0.000 0.800 64 P CB 0.205 31.894 31.700 -0.019 0.000 0.787 65 L N -1.065 120.134 121.223 -0.041 0.000 2.612 65 L HA 0.120 4.460 4.340 0.000 0.000 0.230 65 L C 0.609 177.453 176.870 -0.043 0.000 1.140 65 L CA -0.053 54.749 54.840 -0.063 0.000 0.896 65 L CB -0.208 41.801 42.059 -0.082 0.000 1.065 65 L HN -0.268 nan 8.230 nan 0.000 0.447 66 V N 1.181 121.078 119.914 -0.028 0.000 2.347 66 V HA 0.335 4.455 4.120 0.000 0.000 0.280 66 V C -2.027 174.056 176.094 -0.018 0.000 1.021 66 V CA -1.619 60.666 62.300 -0.025 0.000 0.847 66 V CB 1.426 33.223 31.823 -0.043 0.000 0.990 66 V HN 0.002 nan 8.190 nan 0.000 0.444 67 P HA 0.210 nan 4.420 nan 0.000 0.272 67 P C -0.489 176.767 177.300 -0.073 0.000 1.223 67 P CA -0.522 62.577 63.100 -0.002 0.000 0.784 67 P CB 0.512 32.228 31.700 0.026 0.000 0.923 68 L N 2.891 124.061 121.223 -0.088 0.000 2.439 68 L HA 0.111 4.451 4.340 0.000 0.000 0.269 68 L C 1.915 178.677 176.870 -0.181 0.000 1.179 68 L CA 0.463 55.210 54.840 -0.155 0.000 0.828 68 L CB -0.031 41.961 42.059 -0.113 0.000 1.106 68 L HN 0.317 nan 8.230 nan 0.000 0.467 69 R N 0.386 120.729 120.500 -0.260 0.000 2.062 69 R HA 0.038 4.378 4.340 0.000 0.000 0.231 69 R C 0.381 176.625 176.300 -0.094 0.000 1.136 69 R CA 0.698 56.694 56.100 -0.174 0.000 0.948 69 R CB -0.276 29.912 30.300 -0.188 0.000 0.845 69 R HN 0.617 nan 8.270 nan 0.000 0.430 70 S N -0.668 115.018 115.700 -0.024 0.000 2.549 70 S HA 0.563 5.033 4.470 0.000 0.000 0.280 70 S C -1.734 172.852 174.600 -0.023 0.000 1.109 70 S CA -0.704 57.488 58.200 -0.012 0.000 0.905 70 S CB 1.253 64.525 63.200 0.121 0.000 1.081 70 S HN 0.046 nan 8.310 nan 0.000 0.477 71 L N 3.727 124.912 121.223 -0.063 0.000 2.377 71 L HA 0.732 5.072 4.340 0.000 0.000 0.270 71 L C 0.067 177.002 176.870 0.108 0.000 0.991 71 L CA 0.068 54.941 54.840 0.054 0.000 0.851 71 L CB 1.097 43.236 42.059 0.133 0.000 1.218 71 L HN 0.746 nan 8.230 nan 0.000 0.420 72 G N 4.946 113.794 108.800 0.079 0.000 2.322 72 G HA2 0.572 4.532 3.960 0.000 0.000 0.309 72 G HA3 0.572 4.532 3.960 0.000 0.000 0.309 72 G C -1.279 173.657 174.900 0.059 0.000 1.121 72 G CA -0.369 44.769 45.100 0.063 0.000 0.886 72 G HN 0.411 nan 8.290 nan 0.000 0.447 73 L N 2.072 123.325 121.223 0.051 0.000 2.316 73 L HA 0.398 4.738 4.340 0.000 0.000 0.280 73 L C 0.635 177.519 176.870 0.024 0.000 1.006 73 L CA -0.429 54.435 54.840 0.039 0.000 0.836 73 L CB 2.115 44.197 42.059 0.038 0.000 1.221 73 L HN 0.496 nan 8.230 nan 0.000 0.418 74 S N 5.568 121.282 115.700 0.024 0.000 2.473 74 S HA 0.662 5.132 4.470 0.000 0.000 0.312 74 S C -0.413 174.196 174.600 0.015 0.000 1.087 74 S CA -0.519 57.692 58.200 0.018 0.000 1.077 74 S CB -0.337 62.877 63.200 0.023 0.000 1.065 74 S HN 0.461 nan 8.310 nan 0.000 0.510 75 L N 3.487 124.715 121.223 0.009 0.000 2.322 75 L HA 0.536 4.876 4.340 0.000 0.000 0.269 75 L C 0.993 177.865 176.870 0.004 0.000 1.012 75 L CA -0.864 53.980 54.840 0.007 0.000 0.815 75 L CB 1.858 43.919 42.059 0.003 0.000 1.295 75 L HN 0.451 nan 8.230 nan 0.000 0.438 76 S N 0.025 115.728 115.700 0.004 0.000 2.575 76 S HA 0.043 4.513 4.470 0.000 0.000 0.215 76 S C 1.184 175.784 174.600 -0.001 0.000 0.966 76 S CA 0.209 58.410 58.200 0.002 0.000 0.911 76 S CB 0.205 63.409 63.200 0.007 0.000 0.780 76 S HN 0.872 nan 8.310 nan 0.000 0.514 77 G N 1.650 110.451 108.800 0.001 0.000 3.455 77 G HA2 0.499 4.459 3.960 0.000 0.000 0.250 77 G HA3 0.499 4.459 3.960 0.000 0.000 0.250 77 G C 0.272 175.174 174.900 0.003 0.000 1.071 77 G CA -0.154 44.949 45.100 0.004 0.000 1.812 77 G HN 0.432 nan 8.290 nan 0.000 0.643 82 D N 0.799 121.209 120.400 0.017 0.000 2.896 82 D HA 0.481 5.121 4.640 0.000 0.000 0.240 82 D C 0.899 177.204 176.300 0.009 0.000 1.193 82 D CA 0.777 54.784 54.000 0.012 0.000 0.983 82 D CB 0.567 41.374 40.800 0.012 0.000 1.074 82 D HN 0.659 nan 8.370 nan 0.000 0.496 83 A N 0.125 122.950 122.820 0.009 0.000 2.014 83 A HA 0.206 4.526 4.320 0.000 0.000 0.210 83 A C 2.165 179.750 177.584 0.001 0.000 1.188 83 A CA 0.631 52.672 52.037 0.006 0.000 0.731 83 A CB -0.142 18.864 19.000 0.010 0.000 0.858 83 A HN 0.388 nan 8.150 nan 0.000 0.464 84 G N 0.394 109.195 108.800 0.001 0.000 2.498 84 G HA2 -0.167 3.793 3.960 0.000 0.000 0.219 84 G HA3 -0.167 3.793 3.960 0.000 0.000 0.219 84 G C 1.584 176.476 174.900 -0.014 0.000 1.119 84 G CA 0.771 45.868 45.100 -0.005 0.000 0.766 84 G HN 0.469 nan 8.290 nan 0.000 0.552 85 R N 0.903 121.395 120.500 -0.013 0.000 2.052 85 R HA 0.071 4.411 4.340 0.000 0.000 0.224 85 R C 2.350 178.633 176.300 -0.029 0.000 1.165 85 R CA 0.810 56.898 56.100 -0.020 0.000 0.939 85 R CB -1.284 29.009 30.300 -0.011 0.000 0.834 85 R HN 0.441 nan 8.270 nan 0.000 0.435 86 I N 2.327 122.886 120.570 -0.019 0.000 3.102 86 I HA -0.151 4.019 4.170 0.000 0.000 0.278 86 I C 2.048 178.150 176.117 -0.026 0.000 1.316 86 I CA 0.551 61.839 61.300 -0.020 0.000 1.425 86 I CB -0.590 37.404 38.000 -0.010 0.000 1.073 86 I HN 0.030 nan 8.210 nan 0.000 0.503 87 L N 0.268 121.474 121.223 -0.029 0.000 1.988 87 L HA -0.172 4.168 4.340 0.000 0.000 0.207 87 L C 2.452 179.293 176.870 -0.048 0.000 1.071 87 L CA 1.507 56.330 54.840 -0.029 0.000 0.744 87 L CB -0.340 41.705 42.059 -0.024 0.000 0.893 87 L HN 0.194 nan 8.230 nan 0.000 0.433 88 I N -0.310 120.210 120.570 -0.082 0.000 2.400 88 I HA -0.160 4.010 4.170 0.000 0.000 0.248 88 I C 2.119 178.128 176.117 -0.179 0.000 1.109 88 I CA 0.970 62.180 61.300 -0.150 0.000 1.425 88 I CB -0.298 37.573 38.000 -0.215 0.000 1.094 88 I HN 0.077 nan 8.210 nan 0.000 0.425 89 E N 0.415 120.538 120.200 -0.129 0.000 2.501 89 E HA -0.196 4.154 4.350 0.000 0.000 0.203 89 E C 1.721 178.288 176.600 -0.054 0.000 1.072 89 E CA 0.717 57.068 56.400 -0.081 0.000 0.885 89 E CB -0.107 29.573 29.700 -0.032 0.000 0.813 89 E HN 0.438 nan 8.360 nan 0.000 0.556 90 E N -1.086 119.078 120.200 -0.060 0.000 2.485 90 E HA 0.113 4.463 4.350 0.000 0.000 0.213 90 E C 1.218 177.787 176.600 -0.052 0.000 0.923 90 E CA -0.071 56.302 56.400 -0.046 0.000 1.054 90 E CB 0.372 30.053 29.700 -0.033 0.000 1.077 90 E HN 0.230 nan 8.360 nan 0.000 0.509 91 L N 0.594 121.788 121.223 -0.048 0.000 2.552 91 L HA 0.009 4.349 4.340 0.000 0.000 0.227 91 L C 1.669 178.542 176.870 0.005 0.000 1.146 91 L CA 0.526 55.368 54.840 0.004 0.000 0.858 91 L CB 0.169 42.274 42.059 0.077 0.000 0.969 91 L HN -0.131 nan 8.230 nan 0.000 0.451 92 R N -0.910 119.564 120.500 -0.043 0.000 2.312 92 R HA 0.028 4.368 4.340 0.000 0.000 0.205 92 R C 0.858 177.109 176.300 -0.083 0.000 0.904 92 R CA 0.232 56.320 56.100 -0.019 0.000 1.052 92 R CB -0.150 30.179 30.300 0.048 0.000 1.014 92 R HN 0.094 nan 8.270 nan 0.000 0.503 93 D N 0.131 120.470 120.400 -0.102 0.000 2.358 93 D HA -0.016 4.624 4.640 0.000 0.000 0.241 93 D C 0.906 177.076 176.300 -0.216 0.000 1.094 93 D CA 0.602 54.526 54.000 -0.126 0.000 0.907 93 D CB 0.302 41.045 40.800 -0.093 0.000 0.893 93 D HN 0.186 nan 8.370 nan 0.000 0.528 94 R N -1.311 118.994 120.500 -0.325 0.000 2.840 94 R HA 0.200 4.540 4.340 0.000 0.000 0.173 94 R C -0.005 175.792 176.300 -0.839 0.000 0.791 94 R CA 0.052 55.740 56.100 -0.688 0.000 1.069 94 R CB 0.676 30.381 30.300 -0.991 0.000 1.537 94 R HN -0.058 nan 8.270 nan 0.000 0.609 95 F N 2.443 122.373 119.950 -0.033 0.000 2.449 95 F HA 0.390 4.917 4.527 0.000 0.000 0.344 95 F C -1.923 173.856 175.800 -0.035 0.000 1.180 95 F CA -1.841 56.154 58.000 -0.009 0.000 1.209 95 F CB 1.757 40.770 39.000 0.020 0.000 1.440 95 F HN -0.081 nan 8.300 nan 0.000 0.526 96 P HA 0.066 nan 4.420 nan 0.000 0.262 96 P C 0.215 177.340 177.300 -0.291 0.000 1.304 96 P CA 0.624 63.580 63.100 -0.240 0.000 0.859 96 P CB -0.057 31.368 31.700 -0.458 0.000 1.310 97 Y N -0.557 119.808 120.300 0.109 0.000 2.507 97 Y HA 0.231 4.781 4.550 0.000 0.000 0.254 97 Y C 2.092 178.026 175.900 0.057 0.000 1.171 97 Y CA -0.365 57.775 58.100 0.067 0.000 1.238 97 Y CB -0.164 38.328 38.460 0.054 0.000 1.148 97 Y HN -0.195 nan 8.280 nan 0.000 0.525 98 L N -1.521 119.815 121.223 0.189 0.000 2.049 98 L HA 0.099 4.439 4.340 0.000 0.000 0.203 98 L C 0.969 177.870 176.870 0.051 0.000 1.074 98 L CA 0.648 55.570 54.840 0.136 0.000 0.749 98 L CB -0.271 41.894 42.059 0.176 0.000 0.907 98 L HN -0.025 nan 8.230 nan 0.000 0.439 99 S N -1.574 114.125 115.700 -0.000 0.000 2.533 99 S HA 0.262 4.732 4.470 0.000 0.000 0.271 99 S C 0.207 174.639 174.600 -0.280 0.000 1.143 99 S CA -0.667 57.408 58.200 -0.207 0.000 0.891 99 S CB 1.872 64.820 63.200 -0.420 0.000 1.105 99 S HN 0.228 nan 8.310 nan 0.000 0.468 100 E N 1.215 121.280 120.200 -0.225 0.000 2.046 100 E HA 0.008 4.358 4.350 0.000 0.000 0.190 100 E C 0.441 176.921 176.600 -0.201 0.000 0.982 100 E CA 0.985 57.294 56.400 -0.153 0.000 0.800 100 E CB 0.112 29.760 29.700 -0.086 0.000 0.756 100 E HN 0.684 nan 8.360 nan 0.000 0.449 101 S N -0.877 114.654 115.700 -0.282 0.000 2.568 101 S HA 0.550 5.020 4.470 0.000 0.000 0.293 101 S C -0.989 173.358 174.600 -0.422 0.000 1.089 101 S CA -0.922 57.167 58.200 -0.185 0.000 0.945 101 S CB 1.179 64.418 63.200 0.064 0.000 1.077 101 S HN 0.031 nan 8.310 nan 0.000 0.485 102 Y N 0.359 120.678 120.300 0.033 0.000 2.602 102 Y HA 0.816 5.366 4.550 -0.000 0.000 0.342 102 Y C -0.404 175.398 175.900 -0.162 0.000 1.029 102 Y CA -1.388 56.692 58.100 -0.033 0.000 1.080 102 Y CB 1.791 40.237 38.460 -0.023 0.000 1.284 102 Y HN 0.708 nan 8.280 nan 0.000 0.485 103 L N 3.223 124.476 121.223 0.049 0.000 2.614 103 L HA 0.504 4.844 4.340 0.000 0.000 0.264 103 L C -2.098 174.761 176.870 -0.018 0.000 0.940 103 L CA -0.440 54.343 54.840 -0.094 0.000 0.903 103 L CB 1.537 43.529 42.059 -0.111 0.000 1.306 103 L HN 0.631 nan 8.230 nan 0.000 0.410 104 I N 4.166 124.715 120.570 -0.035 0.000 2.354 104 I HA 0.640 4.810 4.170 0.000 0.000 0.292 104 I C 0.573 176.683 176.117 -0.012 0.000 0.989 104 I CA 0.295 61.587 61.300 -0.013 0.000 1.188 104 I CB 2.122 40.112 38.000 -0.015 0.000 1.342 104 I HN 0.775 nan 8.210 nan 0.000 0.457 105 T N 0.442 114.995 114.554 -0.001 0.000 2.742 105 T HA 0.499 4.849 4.350 0.000 0.000 0.282 105 T C -0.003 174.697 174.700 0.000 0.000 1.025 105 T CA -0.764 61.336 62.100 0.000 0.000 1.020 105 T CB 1.348 70.220 68.868 0.006 0.000 1.317 105 T HN 0.380 nan 8.240 nan 0.000 0.538 106 T N 0.693 115.246 114.554 -0.003 0.000 2.849 106 T HA 0.258 4.608 4.350 0.000 0.000 0.284 106 T C 0.979 175.679 174.700 -0.001 0.000 1.004 106 T CA -0.111 61.985 62.100 -0.007 0.000 1.021 106 T CB 0.373 69.231 68.868 -0.017 0.000 1.013 106 T HN 0.791 nan 8.240 nan 0.000 0.527 107 D N 1.968 122.367 120.400 -0.002 0.000 2.123 107 D HA -0.039 4.601 4.640 0.000 0.000 0.200 107 D C 2.150 178.454 176.300 0.008 0.000 0.976 107 D CA 1.251 55.255 54.000 0.007 0.000 0.831 107 D CB -0.940 39.866 40.800 0.009 0.000 0.974 107 D HN 0.508 nan 8.370 nan 0.000 0.469 108 A N 1.626 124.446 122.820 -0.001 0.000 1.869 108 A HA -0.100 4.220 4.320 0.000 0.000 0.218 108 A C 2.511 180.095 177.584 -0.000 0.000 1.203 108 A CA 3.172 55.207 52.037 -0.002 0.000 0.638 108 A CB -1.252 17.739 19.000 -0.015 0.000 0.831 108 A HN 0.383 nan 8.150 nan 0.000 0.450 109 A N -0.897 121.922 122.820 -0.002 0.000 1.902 109 A HA 0.122 4.442 4.320 0.000 0.000 0.217 109 A C 2.445 180.038 177.584 0.014 0.000 1.181 109 A CA 2.050 54.089 52.037 0.002 0.000 0.623 109 A CB -1.414 17.587 19.000 0.002 0.000 0.818 109 A HN 0.833 nan 8.150 nan 0.000 0.443 110 G N -0.829 107.982 108.800 0.018 0.000 2.402 110 G HA2 -0.119 3.841 3.960 0.000 0.000 0.216 110 G HA3 -0.119 3.841 3.960 0.000 0.000 0.216 110 G C 1.822 176.743 174.900 0.035 0.000 1.162 110 G CA 1.275 46.392 45.100 0.028 0.000 0.777 110 G HN 0.482 nan 8.290 nan 0.000 0.539 111 S N 1.064 116.780 115.700 0.028 0.000 2.353 111 S HA -0.170 4.301 4.470 0.000 0.000 0.222 111 S C 2.331 176.950 174.600 0.033 0.000 1.035 111 S CA 1.659 59.877 58.200 0.030 0.000 1.025 111 S CB -0.308 62.904 63.200 0.020 0.000 0.902 111 S HN 0.547 nan 8.310 nan 0.000 0.440 112 I N 1.307 121.888 120.570 0.018 0.000 2.353 112 I HA 0.109 4.279 4.170 0.000 0.000 0.248 112 I C 2.321 178.456 176.117 0.031 0.000 1.119 112 I CA 1.044 62.350 61.300 0.009 0.000 1.417 112 I CB -1.002 36.986 38.000 -0.020 0.000 1.078 112 I HN 0.148 nan 8.210 nan 0.000 0.421 113 A N 0.950 123.798 122.820 0.047 0.000 2.032 113 A HA -0.205 4.115 4.320 0.000 0.000 0.221 113 A C 2.351 180.059 177.584 0.206 0.000 1.165 113 A CA 2.540 54.631 52.037 0.091 0.000 0.645 113 A CB -1.556 17.487 19.000 0.072 0.000 0.807 113 A HN 0.553 nan 8.150 nan 0.000 0.453 114 T N -0.663 113.988 114.554 0.161 0.000 2.915 114 T HA 0.165 4.515 4.350 0.000 0.000 0.269 114 T C 1.861 176.751 174.700 0.317 0.000 1.071 114 T CA 1.398 63.609 62.100 0.185 0.000 1.132 114 T CB -0.092 68.843 68.868 0.111 0.000 0.878 114 T HN 0.611 nan 8.240 nan 0.000 0.479 115 A N 0.822 123.792 122.820 0.250 0.000 2.127 115 A HA 0.391 4.711 4.320 0.000 0.000 0.204 115 A C 1.282 178.862 177.584 -0.007 0.000 1.243 115 A CA 0.543 52.704 52.037 0.206 0.000 0.887 115 A CB 0.393 19.437 19.000 0.074 0.000 0.933 115 A HN 0.475 nan 8.150 nan 0.000 0.479 116 T N -3.427 110.977 114.554 -0.250 0.000 2.900 116 T HA 0.518 4.868 4.350 0.000 0.000 0.303 116 T C -2.745 171.529 174.700 -0.710 0.000 1.142 116 T CA -1.357 60.368 62.100 -0.624 0.000 1.007 116 T CB 2.309 71.000 68.868 -0.294 0.000 1.156 116 T HN -0.086 nan 8.240 nan 0.000 0.490 117 P HA 0.167 nan 4.420 nan 0.000 0.242 117 P C -0.151 177.056 177.300 -0.156 0.000 1.197 117 P CA 0.722 63.622 63.100 -0.333 0.000 0.765 117 P CB -0.135 31.423 31.700 -0.236 0.000 0.936 118 D N -2.368 117.931 120.400 -0.167 0.000 3.120 118 D HA 0.337 4.977 4.640 0.000 0.000 0.331 118 D C 0.628 176.875 176.300 -0.087 0.000 1.595 118 D CA -0.198 53.742 54.000 -0.099 0.000 0.771 118 D CB -0.162 40.585 40.800 -0.090 0.000 1.274 118 D HN 0.179 nan 8.370 nan 0.000 0.503 119 G N -1.100 107.648 108.800 -0.086 0.000 2.660 119 G HA2 0.433 4.393 3.960 0.000 0.000 0.215 119 G HA3 0.433 4.393 3.960 0.000 0.000 0.215 119 G C 0.258 175.110 174.900 -0.080 0.000 1.345 119 G CA -0.066 44.992 45.100 -0.069 0.000 0.877 119 G HN 1.613 nan 8.290 nan 0.000 0.549 120 G N -3.233 105.524 108.800 -0.072 0.000 2.369 120 G HA2 0.527 4.487 3.960 0.000 0.000 0.295 120 G HA3 0.527 4.487 3.960 0.000 0.000 0.295 120 G C -0.949 173.911 174.900 -0.067 0.000 1.298 120 G CA 0.465 45.517 45.100 -0.080 0.000 0.940 120 G HN 1.889 nan 8.290 nan 0.000 0.536 121 V N -0.199 119.673 119.914 -0.069 0.000 2.472 121 V HA 0.680 4.801 4.120 0.000 0.000 0.290 121 V C 0.244 176.318 176.094 -0.033 0.000 1.037 121 V CA -0.602 61.666 62.300 -0.052 0.000 0.908 121 V CB 1.414 33.199 31.823 -0.063 0.000 0.985 121 V HN 0.863 nan 8.190 nan 0.000 0.454 122 V N 5.677 125.583 119.914 -0.014 0.000 2.531 122 V HA 0.476 4.596 4.120 0.000 0.000 0.301 122 V C -0.443 175.676 176.094 0.041 0.000 1.034 122 V CA -0.526 61.774 62.300 0.001 0.000 0.865 122 V CB 1.952 33.775 31.823 0.001 0.000 0.995 122 V HN 0.672 nan 8.190 nan 0.000 0.424 123 L N 6.057 127.325 121.223 0.076 0.000 2.345 123 L HA 0.604 4.944 4.340 0.000 0.000 0.274 123 L C -0.961 176.098 176.870 0.315 0.000 0.999 123 L CA -0.367 54.589 54.840 0.193 0.000 0.849 123 L CB 1.214 43.450 42.059 0.294 0.000 1.220 123 L HN 0.594 nan 8.230 nan 0.000 0.422 124 I N 3.161 123.854 120.570 0.206 0.000 2.331 124 I HA 0.222 4.392 4.170 0.000 0.000 0.292 124 I C 0.220 176.410 176.117 0.121 0.000 0.998 124 I CA -0.032 61.392 61.300 0.206 0.000 1.267 124 I CB 1.834 39.884 38.000 0.084 0.000 1.386 124 I HN 0.458 nan 8.210 nan 0.000 0.476 125 S N 4.673 120.433 115.700 0.099 0.000 2.496 125 S HA 0.684 5.154 4.470 0.000 0.000 0.221 125 S C -0.227 174.308 174.600 -0.109 0.000 1.260 125 S CA -0.386 57.712 58.200 -0.170 0.000 1.181 125 S CB 0.450 63.317 63.200 -0.555 0.000 1.136 125 S HN 0.857 nan 8.310 nan 0.000 0.467 126 G N 1.852 110.639 108.800 -0.021 0.000 3.392 126 G HA2 0.278 4.238 3.960 0.000 0.000 0.185 126 G HA3 0.278 4.238 3.960 0.000 0.000 0.185 126 G C 0.833 175.756 174.900 0.038 0.000 1.206 126 G CA 0.208 45.318 45.100 0.016 0.000 0.776 126 G HN 0.466 nan 8.290 nan 0.000 0.697 127 T N 0.513 115.103 114.554 0.060 0.000 2.746 127 T HA 0.158 4.508 4.350 0.000 0.000 0.267 127 T C 1.222 175.991 174.700 0.116 0.000 1.039 127 T CA 1.518 63.678 62.100 0.100 0.000 1.142 127 T CB -0.399 68.516 68.868 0.078 0.000 0.866 127 T HN 0.607 nan 8.240 nan 0.000 0.444 128 G N 0.321 109.160 108.800 0.064 0.000 2.820 128 G HA2 0.596 4.556 3.960 0.000 0.000 0.291 128 G HA3 0.596 4.556 3.960 0.000 0.000 0.291 128 G C -0.816 174.090 174.900 0.010 0.000 1.323 128 G CA -0.417 44.713 45.100 0.051 0.000 1.055 128 G HN 0.418 nan 8.290 nan 0.000 0.520 129 S N -0.889 114.799 115.700 -0.019 0.000 2.667 129 S HA 0.813 5.283 4.470 0.000 0.000 0.292 129 S C -0.990 173.560 174.600 -0.084 0.000 1.126 129 S CA -0.907 57.241 58.200 -0.086 0.000 0.881 129 S CB 2.539 65.621 63.200 -0.198 0.000 1.132 129 S HN 0.815 nan 8.310 nan 0.000 0.492 130 N N -1.050 117.591 118.700 -0.099 0.000 3.340 130 N HA 0.319 5.059 4.740 0.000 0.000 0.234 130 N C -2.250 173.256 175.510 -0.005 0.000 1.196 130 N CA -0.318 52.699 53.050 -0.056 0.000 0.958 130 N CB 1.707 40.150 38.487 -0.073 0.000 1.608 130 N HN 0.939 nan 8.380 nan 0.000 0.515 131 C N 2.917 122.251 119.300 0.057 0.000 2.396 131 C HA 0.749 5.209 4.460 0.000 0.000 0.321 131 C C -0.988 174.011 174.990 0.015 0.000 1.233 131 C CA -0.428 58.633 59.018 0.072 0.000 1.440 131 C CB 0.155 27.991 27.740 0.160 0.000 2.110 131 C HN 0.604 nan 8.230 nan 0.000 0.473 132 R N 4.052 124.553 120.500 0.001 0.000 2.744 132 R HA 0.626 4.966 4.340 0.000 0.000 0.279 132 R C -1.648 174.640 176.300 -0.020 0.000 0.977 132 R CA -0.835 55.253 56.100 -0.021 0.000 0.906 132 R CB 2.142 32.422 30.300 -0.032 0.000 1.197 132 R HN 0.653 nan 8.270 nan 0.000 0.463 133 L N 3.577 124.784 121.223 -0.026 0.000 2.313 133 L HA 0.500 4.840 4.340 0.000 0.000 0.283 133 L C -0.874 175.977 176.870 -0.031 0.000 1.013 133 L CA -0.396 54.424 54.840 -0.033 0.000 0.816 133 L CB 1.157 43.195 42.059 -0.035 0.000 1.236 133 L HN 0.466 nan 8.230 nan 0.000 0.419 134 I N 4.678 125.227 120.570 -0.035 0.000 2.339 134 I HA 0.375 4.545 4.170 0.000 0.000 0.290 134 I C -0.308 175.787 176.117 -0.036 0.000 0.994 134 I CA -0.570 60.712 61.300 -0.031 0.000 1.191 134 I CB 1.152 39.135 38.000 -0.028 0.000 1.343 134 I HN 0.616 nan 8.210 nan 0.000 0.458 135 N N 7.537 126.220 118.700 -0.029 0.000 2.495 135 N HA 0.290 5.030 4.740 0.000 0.000 0.280 135 N C -1.698 173.794 175.510 -0.030 0.000 1.168 135 N CA -1.396 51.636 53.050 -0.031 0.000 0.978 135 N CB 1.172 39.646 38.487 -0.021 0.000 1.191 135 N HN 0.249 nan 8.380 nan 0.000 0.497 136 P HA -0.216 nan 4.420 nan 0.000 0.217 136 P C 0.672 177.959 177.300 -0.021 0.000 1.158 136 P CA 1.629 64.710 63.100 -0.032 0.000 0.887 136 P CB 0.091 31.773 31.700 -0.031 0.000 0.792 137 D N -2.450 117.941 120.400 -0.015 0.000 2.312 137 D HA -0.009 4.631 4.640 0.000 0.000 0.211 137 D C 1.577 177.875 176.300 -0.003 0.000 0.964 137 D CA 1.453 55.448 54.000 -0.008 0.000 0.877 137 D CB -0.761 40.035 40.800 -0.006 0.000 0.924 137 D HN 0.343 nan 8.370 nan 0.000 0.515 138 G N -0.613 108.183 108.800 -0.005 0.000 2.391 138 G HA2 -0.231 3.729 3.960 0.000 0.000 0.204 138 G HA3 -0.231 3.729 3.960 0.000 0.000 0.204 138 G C 0.399 175.298 174.900 -0.002 0.000 1.012 138 G CA 0.095 45.194 45.100 -0.001 0.000 0.651 138 G HN 0.421 nan 8.290 nan 0.000 0.494 139 S N 0.982 116.681 115.700 -0.003 0.000 2.593 139 S HA 0.341 4.811 4.470 0.000 0.000 0.303 139 S C 0.071 174.666 174.600 -0.008 0.000 1.267 139 S CA 1.328 59.526 58.200 -0.003 0.000 1.047 139 S CB 0.755 63.953 63.200 -0.003 0.000 0.777 139 S HN 0.594 nan 8.310 nan 0.000 0.498 140 E N 1.287 121.483 120.200 -0.007 0.000 2.313 140 E HA 0.380 4.730 4.350 0.000 0.000 0.280 140 E C -1.183 175.411 176.600 -0.011 0.000 0.898 140 E CA -0.422 55.971 56.400 -0.013 0.000 0.803 140 E CB 1.123 30.815 29.700 -0.014 0.000 1.286 140 E HN 0.625 nan 8.360 nan 0.000 0.401 141 S N 1.902 117.594 115.700 -0.013 0.000 2.677 141 S HA 1.005 5.475 4.470 0.000 0.000 0.304 141 S C 0.128 174.715 174.600 -0.022 0.000 1.108 141 S CA -0.372 57.823 58.200 -0.010 0.000 0.944 141 S CB 2.192 65.392 63.200 0.000 0.000 1.127 141 S HN 0.545 nan 8.310 nan 0.000 0.511 142 G N -1.452 107.335 108.800 -0.023 0.000 2.663 142 G HA2 0.584 4.544 3.960 0.000 0.000 0.299 142 G HA3 0.584 4.544 3.960 0.000 0.000 0.299 142 G C -1.838 173.044 174.900 -0.029 0.000 1.372 142 G CA -0.416 44.660 45.100 -0.041 0.000 0.781 142 G HN 1.217 nan 8.290 nan 0.000 0.491 143 C N 0.099 119.377 119.300 -0.037 0.000 2.551 143 C HA 0.883 5.343 4.460 0.000 0.000 0.332 143 C C 0.992 175.955 174.990 -0.045 0.000 1.139 143 C CA 1.490 60.483 59.018 -0.042 0.000 1.328 143 C CB 0.180 27.870 27.740 -0.083 0.000 1.903 143 C HN 2.681 nan 8.230 nan 0.000 0.459 144 G N 3.743 112.477 108.800 -0.111 0.000 2.498 144 G HA2 0.345 4.305 3.960 0.000 0.000 0.245 144 G HA3 0.345 4.305 3.960 0.000 0.000 0.245 144 G C 0.975 175.424 174.900 -0.752 0.000 1.204 144 G CA 0.959 45.941 45.100 -0.197 0.000 0.933 144 G HN 2.713 nan 8.290 nan 0.000 0.574 145 G N -2.017 106.544 108.800 -0.399 0.000 2.143 145 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 145 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 145 G C 0.815 175.488 174.900 -0.379 0.000 0.991 145 G CA 1.279 46.134 45.100 -0.409 0.000 0.689 145 G HN 1.463 nan 8.290 nan 0.000 0.522 146 W N 0.233 121.546 121.300 0.022 0.000 3.197 146 W HA 0.462 5.122 4.660 -0.000 0.000 0.274 146 W C 1.622 178.122 176.519 -0.031 0.000 1.297 146 W CA 0.573 57.914 57.345 -0.006 0.000 1.662 146 W CB 0.403 29.856 29.460 -0.011 0.000 1.106 146 W HN 1.122 nan 8.180 nan 0.000 0.663 147 G N 1.012 109.898 108.800 0.143 0.000 2.582 147 G HA2 -0.303 3.657 3.960 0.000 0.000 0.222 147 G HA3 -0.303 3.657 3.960 0.000 0.000 0.222 147 G C 0.477 175.378 174.900 0.002 0.000 1.311 147 G CA -0.087 45.047 45.100 0.056 0.000 0.915 147 G HN 0.426 nan 8.290 nan 0.000 0.528 148 H N -0.404 118.581 119.070 -0.142 0.000 2.529 148 H HA 0.170 4.726 4.556 0.000 0.000 0.277 148 H C 2.098 177.354 175.328 -0.119 0.000 0.999 148 H CA 1.438 57.306 56.048 -0.299 0.000 1.256 148 H CB -0.091 29.204 29.762 -0.778 0.000 1.402 148 H HN 0.396 nan 8.280 nan 0.000 0.566 149 M N -0.181 119.125 119.600 -0.490 0.000 2.509 149 M HA 0.136 4.616 4.480 0.000 0.000 0.250 149 M C 0.769 176.995 176.300 -0.124 0.000 1.132 149 M CA 0.365 55.474 55.300 -0.318 0.000 1.080 149 M CB 0.361 32.728 32.600 -0.389 0.000 1.408 149 M HN 0.218 nan 8.290 nan 0.000 0.484 150 M N -0.930 118.642 119.600 -0.046 0.000 2.314 150 M HA 0.326 4.806 4.480 0.000 0.000 0.383 150 M C 0.667 177.032 176.300 0.109 0.000 0.984 150 M CA 0.215 55.517 55.300 0.004 0.000 0.982 150 M CB 1.195 33.762 32.600 -0.055 0.000 1.745 150 M HN 0.290 nan 8.290 nan 0.000 0.600 151 G N -0.367 108.529 108.800 0.161 0.000 2.483 151 G HA2 0.062 4.022 3.960 0.000 0.000 0.090 151 G HA3 0.062 4.022 3.960 0.000 0.000 0.090 151 G C -0.671 174.372 174.900 0.238 0.000 0.984 151 G CA 0.145 45.376 45.100 0.218 0.000 1.325 151 G HN 0.017 nan 8.290 nan 0.000 0.561 152 D N 1.186 121.700 120.400 0.191 0.000 2.983 152 D HA -0.108 4.532 4.640 0.000 0.000 0.225 152 D C 0.240 176.568 176.300 0.046 0.000 1.174 152 D CA 1.550 55.640 54.000 0.150 0.000 0.831 152 D CB -0.778 40.151 40.800 0.214 0.000 1.104 152 D HN 0.556 nan 8.370 nan 0.000 0.421 153 E N -0.450 119.663 120.200 -0.146 0.000 2.415 153 E HA 0.397 4.747 4.350 0.000 0.000 0.263 153 E C 1.717 177.881 176.600 -0.727 0.000 0.995 153 E CA 0.992 56.904 56.400 -0.813 0.000 0.915 153 E CB 0.336 29.676 29.700 -0.600 0.000 0.951 153 E HN 0.282 nan 8.360 nan 0.000 0.449 154 G N 2.346 110.564 108.800 -0.970 0.000 2.234 154 G HA2 -0.332 3.628 3.960 0.000 0.000 0.235 154 G HA3 -0.332 3.628 3.960 0.000 0.000 0.235 154 G C 0.522 175.265 174.900 -0.263 0.000 0.997 154 G CA 0.222 44.999 45.100 -0.538 0.000 0.623 154 G HN 0.798 nan 8.290 nan 0.000 0.514 155 S N 0.483 116.125 115.700 -0.097 0.000 2.608 155 S HA 0.719 5.189 4.470 0.000 0.000 0.261 155 S C 1.868 176.522 174.600 0.090 0.000 1.314 155 S CA 0.580 58.788 58.200 0.013 0.000 0.992 155 S CB 1.545 64.816 63.200 0.119 0.000 0.935 155 S HN 1.760 nan 8.310 nan 0.000 0.564 156 A N 0.930 123.791 122.820 0.068 0.000 1.883 156 A HA -0.090 4.230 4.320 0.000 0.000 0.217 156 A C 1.987 179.671 177.584 0.167 0.000 1.186 156 A CA 1.937 54.016 52.037 0.069 0.000 0.624 156 A CB -1.655 17.390 19.000 0.074 0.000 0.822 156 A HN 1.105 nan 8.150 nan 0.000 0.444 157 Y N -1.479 118.926 120.300 0.174 0.000 2.128 157 Y HA -0.275 4.275 4.550 0.000 0.000 0.284 157 Y C 2.199 178.305 175.900 0.343 0.000 1.154 157 Y CA 2.204 60.477 58.100 0.288 0.000 1.149 157 Y CB -0.531 38.088 38.460 0.264 0.000 0.976 157 Y HN 0.521 nan 8.280 nan 0.000 0.505 158 W N 0.846 122.267 121.300 0.201 0.000 2.358 158 W HA -0.218 4.442 4.660 0.000 0.000 0.303 158 W C 2.002 178.520 176.519 -0.002 0.000 1.208 158 W CA 2.511 59.921 57.345 0.110 0.000 1.274 158 W CB -0.429 29.097 29.460 0.109 0.000 1.138 158 W HN 0.126 nan 8.180 nan 0.000 0.515 159 I N 0.773 121.453 120.570 0.184 0.000 2.163 159 I HA -0.356 3.814 4.170 0.000 0.000 0.243 159 I C 2.651 178.653 176.117 -0.193 0.000 1.085 159 I CA 1.642 62.874 61.300 -0.113 0.000 1.347 159 I CB -1.164 36.669 38.000 -0.279 0.000 1.044 159 I HN 0.100 nan 8.210 nan 0.000 0.408 160 A N -0.237 122.518 122.820 -0.109 0.000 1.908 160 A HA -0.296 4.024 4.320 0.000 0.000 0.218 160 A C 2.348 179.936 177.584 0.007 0.000 1.181 160 A CA 1.821 53.833 52.037 -0.042 0.000 0.627 160 A CB -1.093 17.852 19.000 -0.091 0.000 0.818 160 A HN 0.522 nan 8.150 nan 0.000 0.445 161 H N -0.889 118.094 119.070 -0.145 0.000 2.389 161 H HA -0.083 4.473 4.556 0.000 0.000 0.299 161 H C 2.040 177.207 175.328 -0.268 0.000 1.081 161 H CA 1.649 57.598 56.048 -0.166 0.000 1.345 161 H CB 0.095 29.649 29.762 -0.345 0.000 1.393 161 H HN 0.452 nan 8.280 nan 0.000 0.520 162 Q N 0.244 119.809 119.800 -0.391 0.000 2.124 162 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 162 Q C 2.477 178.348 176.000 -0.215 0.000 0.977 162 Q CA 0.994 56.532 55.803 -0.441 0.000 0.850 162 Q CB -0.394 27.913 28.738 -0.717 0.000 0.901 162 Q HN 0.498 nan 8.270 nan 0.000 0.429 163 A N 0.954 123.697 122.820 -0.128 0.000 1.865 163 A HA -0.178 4.142 4.320 0.000 0.000 0.217 163 A C 2.302 179.904 177.584 0.030 0.000 1.191 163 A CA 2.391 54.440 52.037 0.020 0.000 0.623 163 A CB -1.040 18.052 19.000 0.154 0.000 0.826 163 A HN 0.320 nan 8.150 nan 0.000 0.444 164 V N -1.673 118.218 119.914 -0.038 0.000 2.453 164 V HA -0.118 4.002 4.120 0.000 0.000 0.247 164 V C 2.231 178.252 176.094 -0.121 0.000 1.048 164 V CA 2.705 64.959 62.300 -0.077 0.000 1.049 164 V CB -0.778 30.922 31.823 -0.205 0.000 0.672 164 V HN 0.419 nan 8.190 nan 0.000 0.457 165 K N 1.010 121.238 120.400 -0.288 0.000 2.026 165 K HA -0.028 4.292 4.320 0.000 0.000 0.208 165 K C 1.857 178.443 176.600 -0.024 0.000 1.048 165 K CA 2.330 58.482 56.287 -0.226 0.000 0.929 165 K CB -0.767 31.553 32.500 -0.301 0.000 0.713 165 K HN 0.627 nan 8.250 nan 0.000 0.439 166 I N -0.119 120.439 120.570 -0.019 0.000 2.226 166 I HA -0.250 3.920 4.170 0.000 0.000 0.245 166 I C 2.248 178.400 176.117 0.060 0.000 1.100 166 I CA 1.180 62.496 61.300 0.028 0.000 1.374 166 I CB -0.353 37.668 38.000 0.036 0.000 1.057 166 I HN 0.094 nan 8.210 nan 0.000 0.413 167 V N 0.615 120.578 119.914 0.082 0.000 2.295 167 V HA -0.302 3.818 4.120 0.000 0.000 0.246 167 V C 2.333 178.495 176.094 0.113 0.000 1.049 167 V CA 1.814 64.162 62.300 0.080 0.000 1.024 167 V CB -0.489 31.359 31.823 0.041 0.000 0.648 167 V HN 0.278 nan 8.190 nan 0.000 0.447 168 F N 0.803 120.721 119.950 -0.055 0.000 2.120 168 F HA -0.212 4.315 4.527 0.000 0.000 0.300 168 F C 2.350 178.137 175.800 -0.021 0.000 1.095 168 F CA 2.178 60.157 58.000 -0.036 0.000 1.249 168 F CB -0.247 38.723 39.000 -0.050 0.000 0.995 168 F HN 0.279 nan 8.300 nan 0.000 0.480 169 D N -1.128 119.366 120.400 0.158 0.000 2.234 169 D HA -0.105 4.535 4.640 0.000 0.000 0.205 169 D C 2.257 178.582 176.300 0.041 0.000 0.962 169 D CA 0.850 54.900 54.000 0.083 0.000 0.855 169 D CB -0.432 40.405 40.800 0.062 0.000 0.951 169 D HN 0.109 nan 8.370 nan 0.000 0.500 170 S N 0.297 116.017 115.700 0.033 0.000 2.351 170 S HA -0.130 4.340 4.470 0.000 0.000 0.220 170 S C 2.074 176.675 174.600 0.002 0.000 1.035 170 S CA 0.883 59.090 58.200 0.011 0.000 1.031 170 S CB -0.252 62.954 63.200 0.010 0.000 0.928 170 S HN 0.150 nan 8.310 nan 0.000 0.433 171 I N 1.500 122.064 120.570 -0.011 0.000 2.179 171 I HA -0.149 4.021 4.170 0.000 0.000 0.242 171 I C 2.082 178.184 176.117 -0.025 0.000 1.088 171 I CA 1.399 62.681 61.300 -0.030 0.000 1.357 171 I CB -0.457 37.502 38.000 -0.069 0.000 1.051 171 I HN 0.229 nan 8.210 nan 0.000 0.409 172 D N 0.635 121.024 120.400 -0.019 0.000 2.263 172 D HA -0.218 4.422 4.640 0.000 0.000 0.208 172 D C 1.059 177.361 176.300 0.003 0.000 0.971 172 D CA 0.888 54.886 54.000 -0.004 0.000 0.867 172 D CB -0.383 40.429 40.800 0.021 0.000 0.929 172 D HN 0.409 nan 8.370 nan 0.000 0.492 173 N N -1.002 117.701 118.700 0.005 0.000 2.829 173 N HA -0.233 4.507 4.740 0.000 0.000 0.250 173 N C 0.922 176.438 175.510 0.010 0.000 1.090 173 N CA 0.048 53.101 53.050 0.005 0.000 0.781 173 N CB -1.055 37.432 38.487 0.001 0.000 1.124 173 N HN 0.141 nan 8.380 nan 0.000 0.559 174 L N 1.015 122.249 121.223 0.019 0.000 2.131 174 L HA 0.224 4.564 4.340 0.000 0.000 0.206 174 L C 0.612 177.494 176.870 0.020 0.000 1.087 174 L CA 1.956 56.810 54.840 0.023 0.000 0.767 174 L CB 0.090 42.170 42.059 0.035 0.000 0.917 174 L HN 0.338 nan 8.230 nan 0.000 0.441 175 E N -0.539 119.672 120.200 0.019 0.000 2.307 175 E HA 0.495 4.845 4.350 0.000 0.000 0.280 175 E C -1.017 175.583 176.600 0.001 0.000 0.900 175 E CA -0.332 56.074 56.400 0.011 0.000 0.790 175 E CB 1.365 31.077 29.700 0.018 0.000 1.261 175 E HN 0.232 nan 8.360 nan 0.000 0.405 176 A N 3.040 125.852 122.820 -0.013 0.000 2.520 176 A HA 0.510 4.830 4.320 0.000 0.000 0.245 176 A C 0.460 178.014 177.584 -0.051 0.000 1.072 176 A CA 0.492 52.512 52.037 -0.029 0.000 0.761 176 A CB 0.261 19.240 19.000 -0.036 0.000 1.004 176 A HN 0.680 nan 8.150 nan 0.000 0.499 177 A N 4.334 127.121 122.820 -0.054 0.000 2.445 177 A HA 0.492 4.812 4.320 0.000 0.000 0.242 177 A C -0.540 176.938 177.584 -0.176 0.000 1.075 177 A CA -0.657 51.329 52.037 -0.086 0.000 0.777 177 A CB -0.165 18.808 19.000 -0.045 0.000 1.013 177 A HN 0.745 nan 8.150 nan 0.000 0.493 178 P HA -0.002 nan 4.420 nan 0.000 0.229 178 P C -0.010 176.828 177.300 -0.770 0.000 1.160 178 P CA 1.296 64.080 63.100 -0.527 0.000 0.777 178 P CB 0.130 31.370 31.700 -0.767 0.000 0.814 179 H N -1.476 117.476 119.070 -0.197 0.000 3.008 179 H HA 0.165 4.721 4.556 0.000 0.000 0.354 179 H C -0.545 174.752 175.328 -0.051 0.000 1.252 179 H CA -0.881 55.106 56.048 -0.102 0.000 1.117 179 H CB 1.090 30.804 29.762 -0.080 0.000 1.857 179 H HN -0.110 nan 8.280 nan 0.000 0.547 180 D N 1.086 121.551 120.400 0.109 0.000 2.629 180 D HA -0.091 4.549 4.640 0.000 0.000 0.228 180 D C 1.152 177.499 176.300 0.078 0.000 1.127 180 D CA 0.164 54.206 54.000 0.070 0.000 0.855 180 D CB 0.740 41.581 40.800 0.069 0.000 1.180 180 D HN 0.310 nan 8.370 nan 0.000 0.484 181 I N 3.384 123.990 120.570 0.060 0.000 2.716 181 I HA -0.038 4.132 4.170 0.000 0.000 0.259 181 I C 2.278 178.440 176.117 0.075 0.000 1.172 181 I CA 0.594 61.929 61.300 0.059 0.000 1.478 181 I CB -1.528 36.493 38.000 0.034 0.000 1.104 181 I HN 0.536 nan 8.210 nan 0.000 0.439 182 G N 1.015 109.865 108.800 0.082 0.000 2.812 182 G HA2 -0.394 3.566 3.960 0.000 0.000 0.218 182 G HA3 -0.394 3.566 3.960 0.000 0.000 0.218 182 G C 1.759 176.724 174.900 0.109 0.000 1.287 182 G CA 1.442 46.596 45.100 0.090 0.000 0.796 182 G HN 0.396 nan 8.290 nan 0.000 0.649 183 Y N 0.933 121.248 120.300 0.025 0.000 2.128 183 Y HA -0.179 4.371 4.550 0.000 0.000 0.284 183 Y C 3.001 178.924 175.900 0.038 0.000 1.154 183 Y CA 2.205 60.319 58.100 0.024 0.000 1.149 183 Y CB -0.381 38.084 38.460 0.008 0.000 0.976 183 Y HN 0.045 nan 8.280 nan 0.000 0.505 184 V N 0.940 121.007 119.914 0.255 0.000 2.332 184 V HA -0.345 3.775 4.120 0.000 0.000 0.248 184 V C 2.389 178.520 176.094 0.061 0.000 1.055 184 V CA 2.388 64.800 62.300 0.187 0.000 1.038 184 V CB -0.780 31.156 31.823 0.188 0.000 0.651 184 V HN 0.391 nan 8.190 nan 0.000 0.450 185 K N -0.246 120.140 120.400 -0.023 0.000 2.103 185 K HA -0.288 4.032 4.320 0.000 0.000 0.207 185 K C 2.241 178.658 176.600 -0.306 0.000 1.048 185 K CA 1.956 58.122 56.287 -0.202 0.000 0.930 185 K CB -0.117 32.305 32.500 -0.130 0.000 0.716 185 K HN 0.400 nan 8.250 nan 0.000 0.444 186 Q N -0.020 119.708 119.800 -0.119 0.000 2.123 186 Q HA 0.010 4.350 4.340 0.000 0.000 0.199 186 Q C 1.789 177.771 176.000 -0.030 0.000 0.966 186 Q CA 1.639 57.422 55.803 -0.033 0.000 0.845 186 Q CB -0.193 28.508 28.738 -0.062 0.000 0.907 186 Q HN 0.426 nan 8.270 nan 0.000 0.439 187 A N 0.190 122.940 122.820 -0.117 0.000 1.933 187 A HA -0.213 4.107 4.320 0.000 0.000 0.218 187 A C 2.090 179.829 177.584 0.259 0.000 1.175 187 A CA 1.637 53.712 52.037 0.063 0.000 0.628 187 A CB -0.628 18.377 19.000 0.008 0.000 0.814 187 A HN 0.570 nan 8.150 nan 0.000 0.444 188 M N -1.284 118.345 119.600 0.049 0.000 2.059 188 M HA -0.118 4.362 4.480 0.000 0.000 0.259 188 M C 2.024 178.340 176.300 0.026 0.000 1.072 188 M CA 2.023 57.176 55.300 -0.246 0.000 1.117 188 M CB -0.323 32.056 32.600 -0.367 0.000 1.320 188 M HN 0.483 nan 8.290 nan 0.000 0.408 189 F N -1.100 118.923 119.950 0.122 0.000 2.091 189 F HA -0.341 4.186 4.527 0.000 0.000 0.299 189 F C 2.718 178.601 175.800 0.138 0.000 1.103 189 F CA 1.613 59.689 58.000 0.127 0.000 1.228 189 F CB -0.949 38.103 39.000 0.088 0.000 0.984 189 F HN 0.415 nan 8.300 nan 0.000 0.477 190 H N -0.942 118.259 119.070 0.218 0.000 2.353 190 H HA -0.251 4.305 4.556 0.000 0.000 0.300 190 H C 2.230 177.603 175.328 0.076 0.000 1.090 190 H CA 2.054 58.177 56.048 0.124 0.000 1.327 190 H CB -0.474 29.337 29.762 0.081 0.000 1.383 190 H HN 0.360 nan 8.280 nan 0.000 0.508 191 Y N 0.267 120.476 120.300 -0.151 0.000 2.220 191 Y HA -0.156 4.394 4.550 0.000 0.000 0.291 191 Y C 1.467 177.051 175.900 -0.526 0.000 1.129 191 Y CA 1.561 59.423 58.100 -0.396 0.000 1.161 191 Y CB -0.366 37.828 38.460 -0.445 0.000 0.997 191 Y HN 0.070 nan 8.280 nan 0.000 0.522 192 F N 0.573 120.429 119.950 -0.157 0.000 2.765 192 F HA 0.153 4.680 4.527 -0.000 0.000 0.302 192 F C 0.448 176.232 175.800 -0.026 0.000 1.111 192 F CA 0.143 58.002 58.000 -0.235 0.000 1.359 192 F CB -0.488 38.380 39.000 -0.220 0.000 1.097 192 F HN -0.067 nan 8.300 nan 0.000 0.577 193 Q N 0.655 120.506 119.800 0.086 0.000 2.454 193 Q HA -0.130 4.210 4.340 0.000 0.000 0.341 193 Q C -1.003 175.096 176.000 0.165 0.000 1.437 193 Q CA 0.410 56.263 55.803 0.083 0.000 0.935 193 Q CB -1.566 27.179 28.738 0.011 0.000 1.164 193 Q HN 0.302 nan 8.270 nan 0.000 0.373 194 V N -3.898 116.142 119.914 0.210 0.000 3.049 194 V HA 0.652 4.772 4.120 0.000 0.000 0.309 194 V C -2.383 173.739 176.094 0.046 0.000 1.148 194 V CA -1.546 60.856 62.300 0.170 0.000 0.990 194 V CB 2.069 34.050 31.823 0.263 0.000 1.039 194 V HN 0.026 nan 8.190 nan 0.000 0.430 195 P HA 0.213 nan 4.420 nan 0.000 0.234 195 P C -0.428 176.344 177.300 -0.880 0.000 1.175 195 P CA 1.008 63.851 63.100 -0.429 0.000 0.801 195 P CB 0.164 31.717 31.700 -0.247 0.000 0.891 196 D N -2.485 117.698 120.400 -0.362 0.000 2.626 196 D HA 0.190 4.830 4.640 0.000 0.000 0.278 196 D C 1.053 177.502 176.300 0.249 0.000 1.211 196 D CA -0.945 52.986 54.000 -0.116 0.000 0.903 196 D CB 0.743 41.468 40.800 -0.124 0.000 1.408 196 D HN -0.302 nan 8.370 nan 0.000 0.454 197 R N -0.475 120.108 120.500 0.138 0.000 2.096 197 R HA -0.054 4.286 4.340 0.000 0.000 0.240 197 R C 2.088 178.454 176.300 0.110 0.000 1.139 197 R CA 1.332 57.392 56.100 -0.067 0.000 0.952 197 R CB -0.735 29.195 30.300 -0.615 0.000 0.854 197 R HN 0.394 nan 8.270 nan 0.000 0.436 198 L N 0.040 121.294 121.223 0.052 0.000 2.189 198 L HA -0.142 4.198 4.340 0.000 0.000 0.214 198 L C 2.493 179.424 176.870 0.102 0.000 1.097 198 L CA 1.349 56.235 54.840 0.078 0.000 0.764 198 L CB -0.701 41.374 42.059 0.026 0.000 0.900 198 L HN 0.406 nan 8.230 nan 0.000 0.436 199 G N -0.283 108.583 108.800 0.110 0.000 2.464 199 G HA2 -0.119 3.841 3.960 0.000 0.000 0.217 199 G HA3 -0.119 3.841 3.960 0.000 0.000 0.217 199 G C 1.478 176.470 174.900 0.154 0.000 1.138 199 G CA 0.136 45.302 45.100 0.110 0.000 0.793 199 G HN 0.218 nan 8.290 nan 0.000 0.539 200 I N 0.839 121.532 120.570 0.204 0.000 2.394 200 I HA -0.037 4.133 4.170 0.000 0.000 0.251 200 I C 2.590 178.797 176.117 0.151 0.000 1.136 200 I CA 0.457 61.851 61.300 0.158 0.000 1.425 200 I CB -0.140 37.939 38.000 0.131 0.000 1.079 200 I HN 0.103 nan 8.210 nan 0.000 0.425 201 L N -0.015 121.326 121.223 0.197 0.000 2.010 201 L HA -0.329 4.011 4.340 0.000 0.000 0.219 201 L C 2.647 179.656 176.870 0.232 0.000 1.077 201 L CA 2.336 57.321 54.840 0.243 0.000 0.773 201 L CB -1.622 40.578 42.059 0.235 0.000 0.892 201 L HN 0.438 nan 8.230 nan 0.000 0.436 202 T N -5.055 109.570 114.554 0.119 0.000 2.995 202 T HA -0.130 4.220 4.350 0.000 0.000 0.269 202 T C 1.757 176.483 174.700 0.044 0.000 1.091 202 T CA 0.642 62.787 62.100 0.076 0.000 1.128 202 T CB -0.447 68.416 68.868 -0.010 0.000 0.891 202 T HN 0.329 nan 8.240 nan 0.000 0.492 203 H N 1.128 120.274 119.070 0.126 0.000 2.456 203 H HA 0.150 4.706 4.556 0.000 0.000 0.296 203 H C 2.080 177.513 175.328 0.175 0.000 1.079 203 H CA 1.170 57.325 56.048 0.179 0.000 1.322 203 H CB -0.076 29.787 29.762 0.168 0.000 1.388 203 H HN 0.410 nan 8.280 nan 0.000 0.538 204 L N -1.104 120.166 121.223 0.079 0.000 2.202 204 L HA -0.070 4.270 4.340 0.000 0.000 0.205 204 L C 1.728 178.260 176.870 -0.563 0.000 1.083 204 L CA 0.716 55.349 54.840 -0.344 0.000 0.790 204 L CB -0.177 41.518 42.059 -0.605 0.000 0.942 204 L HN 0.116 nan 8.230 nan 0.000 0.452 205 Y N -0.964 119.330 120.300 -0.010 0.000 2.610 205 Y HA 0.114 4.664 4.550 -0.000 0.000 0.234 205 Y C 2.616 178.545 175.900 0.048 0.000 1.050 205 Y CA -0.162 57.924 58.100 -0.023 0.000 1.381 205 Y CB -0.423 38.020 38.460 -0.028 0.000 1.187 205 Y HN -0.250 nan 8.280 nan 0.000 0.495 206 R N 1.160 121.792 120.500 0.220 0.000 2.088 206 R HA -0.123 4.217 4.340 0.000 0.000 0.232 206 R C 1.600 177.985 176.300 0.141 0.000 1.136 206 R CA 1.902 58.088 56.100 0.143 0.000 0.926 206 R CB -1.145 29.210 30.300 0.092 0.000 0.837 206 R HN 0.394 nan 8.270 nan 0.000 0.429 207 D N -0.307 120.174 120.400 0.134 0.000 2.106 207 D HA -0.133 4.507 4.640 0.000 0.000 0.194 207 D C 0.287 176.719 176.300 0.220 0.000 0.988 207 D CA 0.719 54.807 54.000 0.146 0.000 0.845 207 D CB -0.427 40.459 40.800 0.143 0.000 0.990 207 D HN 0.086 nan 8.370 nan 0.000 0.448 208 F N 0.894 120.885 119.950 0.068 0.000 1.958 208 F HA -0.242 4.285 4.527 -0.000 0.000 0.265 208 F C -0.398 175.434 175.800 0.053 0.000 1.049 208 F CA -0.130 57.890 58.000 0.033 0.000 0.907 208 F CB -0.095 38.869 39.000 -0.059 0.000 1.379 208 F HN -0.002 nan 8.300 nan 0.000 0.739 209 D N 5.689 125.817 120.400 -0.453 0.000 2.364 209 D HA 0.142 4.782 4.640 0.000 0.000 0.251 209 D C 0.797 176.846 176.300 -0.419 0.000 1.282 209 D CA -0.155 53.625 54.000 -0.367 0.000 0.927 209 D CB 0.728 41.503 40.800 -0.041 0.000 1.267 209 D HN 0.671 nan 8.370 nan 0.000 0.531 210 K N 1.514 121.436 120.400 -0.797 0.000 2.127 210 K HA -0.234 4.086 4.320 0.000 0.000 0.208 210 K C 1.701 178.317 176.600 0.027 0.000 1.047 210 K CA 1.892 57.924 56.287 -0.424 0.000 0.927 210 K CB -0.085 32.138 32.500 -0.463 0.000 0.716 210 K HN 0.513 nan 8.250 nan 0.000 0.450 211 C N 0.542 119.830 119.300 -0.019 0.000 2.496 211 C HA -0.040 4.420 4.460 0.000 0.000 0.281 211 C C 2.773 177.844 174.990 0.135 0.000 1.250 211 C CA 1.209 60.266 59.018 0.064 0.000 1.717 211 C CB -0.902 26.850 27.740 0.021 0.000 2.082 211 C HN 0.582 nan 8.230 nan 0.000 0.472 212 R N -1.098 119.476 120.500 0.124 0.000 2.105 212 R HA -0.157 4.183 4.340 0.000 0.000 0.239 212 R C 2.192 178.671 176.300 0.299 0.000 1.135 212 R CA 2.066 58.266 56.100 0.168 0.000 0.967 212 R CB -0.747 29.612 30.300 0.099 0.000 0.861 212 R HN 0.685 nan 8.270 nan 0.000 0.442 213 F N 0.782 120.868 119.950 0.227 0.000 2.134 213 F HA -0.131 4.396 4.527 0.000 0.000 0.299 213 F C 2.177 178.137 175.800 0.267 0.000 1.097 213 F CA 1.631 59.843 58.000 0.353 0.000 1.264 213 F CB -0.245 38.978 39.000 0.370 0.000 1.001 213 F HN 0.095 nan 8.300 nan 0.000 0.479 214 A N -0.057 123.012 122.820 0.416 0.000 2.067 214 A HA 0.004 4.324 4.320 0.000 0.000 0.219 214 A C 2.401 180.040 177.584 0.091 0.000 1.158 214 A CA 1.267 53.469 52.037 0.276 0.000 0.661 214 A CB -1.708 17.477 19.000 0.309 0.000 0.801 214 A HN 0.482 nan 8.150 nan 0.000 0.452 215 G N -1.218 107.639 108.800 0.095 0.000 2.448 215 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 215 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 215 G C 1.279 176.016 174.900 -0.271 0.000 1.127 215 G CA 0.997 46.122 45.100 0.042 0.000 0.766 215 G HN 0.491 nan 8.290 nan 0.000 0.552 216 F N 1.181 120.626 119.950 -0.842 0.000 2.307 216 F HA -0.131 4.396 4.527 -0.000 0.000 0.301 216 F C 2.501 177.984 175.800 -0.529 0.000 1.076 216 F CA 0.615 57.878 58.000 -1.229 0.000 1.383 216 F CB -0.610 37.697 39.000 -1.155 0.000 1.055 216 F HN 0.254 nan 8.300 nan 0.000 0.526 217 C N 0.987 120.062 119.300 -0.374 0.000 2.413 217 C HA -0.181 4.279 4.460 0.000 0.000 0.277 217 C C 2.984 177.895 174.990 -0.132 0.000 1.265 217 C CA 1.367 60.241 59.018 -0.241 0.000 1.752 217 C CB -1.288 26.399 27.740 -0.089 0.000 1.998 217 C HN 0.533 nan 8.230 nan 0.000 0.489 218 R N 0.086 120.503 120.500 -0.138 0.000 2.152 218 R HA -0.053 4.287 4.340 0.000 0.000 0.232 218 R C 2.259 178.487 176.300 -0.120 0.000 1.117 218 R CA 0.996 57.051 56.100 -0.076 0.000 0.981 218 R CB -0.038 30.239 30.300 -0.039 0.000 0.870 218 R HN 0.551 nan 8.270 nan 0.000 0.451 219 K N 0.149 120.397 120.400 -0.254 0.000 2.167 219 K HA -0.048 4.272 4.320 0.000 0.000 0.203 219 K C 1.947 178.452 176.600 -0.157 0.000 1.052 219 K CA 0.931 57.099 56.287 -0.198 0.000 0.956 219 K CB -0.017 32.329 32.500 -0.256 0.000 0.735 219 K HN 0.163 nan 8.250 nan 0.000 0.451 220 I N 1.286 121.681 120.570 -0.292 0.000 2.439 220 I HA -0.181 3.989 4.170 0.000 0.000 0.251 220 I C 2.396 178.511 176.117 -0.004 0.000 1.139 220 I CA 0.933 62.174 61.300 -0.098 0.000 1.438 220 I CB -0.360 37.574 38.000 -0.109 0.000 1.085 220 I HN 0.009 nan 8.210 nan 0.000 0.427 221 A N 0.252 123.053 122.820 -0.032 0.000 1.902 221 A HA -0.225 4.095 4.320 0.000 0.000 0.217 221 A C 2.260 179.669 177.584 -0.292 0.000 1.181 221 A CA 1.750 53.543 52.037 -0.408 0.000 0.623 221 A CB -0.568 18.232 19.000 -0.333 0.000 0.818 221 A HN 0.442 nan 8.150 nan 0.000 0.443 222 E N -0.733 119.376 120.200 -0.151 0.000 2.047 222 E HA -0.090 4.260 4.350 0.000 0.000 0.191 222 E C 2.184 178.699 176.600 -0.142 0.000 0.987 222 E CA 0.766 57.105 56.400 -0.102 0.000 0.799 222 E CB -0.387 29.306 29.700 -0.010 0.000 0.752 222 E HN 0.599 nan 8.360 nan 0.000 0.449 223 G N 1.126 109.838 108.800 -0.147 0.000 2.446 223 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 223 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 223 G C 1.624 176.266 174.900 -0.431 0.000 1.168 223 G CA 0.868 45.656 45.100 -0.521 0.000 0.771 223 G HN 0.355 nan 8.290 nan 0.000 0.551 224 A N -0.514 122.133 122.820 -0.289 0.000 2.172 224 A HA 0.096 4.416 4.320 0.000 0.000 0.216 224 A C 2.225 179.656 177.584 -0.255 0.000 1.154 224 A CA 1.938 53.819 52.037 -0.261 0.000 0.701 224 A CB -0.209 18.626 19.000 -0.275 0.000 0.789 224 A HN 0.399 nan 8.150 nan 0.000 0.465 225 Q N -0.450 119.202 119.800 -0.247 0.000 1.969 225 Q HA -0.126 4.214 4.340 0.000 0.000 0.198 225 Q C 2.204 178.100 176.000 -0.172 0.000 0.978 225 Q CA 1.603 57.291 55.803 -0.192 0.000 0.830 225 Q CB -0.302 28.341 28.738 -0.158 0.000 0.896 225 Q HN 0.583 nan 8.270 nan 0.000 0.431 226 Q N -0.812 118.873 119.800 -0.191 0.000 2.250 226 Q HA -0.197 4.143 4.340 0.000 0.000 0.215 226 Q C 0.954 176.854 176.000 -0.167 0.000 1.002 226 Q CA 1.738 57.434 55.803 -0.178 0.000 0.910 226 Q CB -0.505 28.080 28.738 -0.255 0.000 0.939 226 Q HN 0.632 nan 8.270 nan 0.000 0.416 227 G N 1.073 109.755 108.800 -0.197 0.000 2.145 227 G HA2 -0.202 3.758 3.960 0.000 0.000 0.145 227 G HA3 -0.202 3.758 3.960 0.000 0.000 0.145 227 G C -0.625 174.171 174.900 -0.175 0.000 1.017 227 G CA 0.005 45.010 45.100 -0.159 0.000 0.682 227 G HN 0.393 nan 8.290 nan 0.000 0.504 228 D N 0.638 120.891 120.400 -0.246 0.000 2.412 228 D HA 0.404 5.044 4.640 0.000 0.000 0.257 228 D C -0.091 176.103 176.300 -0.177 0.000 1.217 228 D CA -1.226 52.632 54.000 -0.237 0.000 0.897 228 D CB 1.102 41.663 40.800 -0.400 0.000 1.132 228 D HN 0.134 nan 8.370 nan 0.000 0.493 229 P HA -0.154 nan 4.420 nan 0.000 0.215 229 P C 1.347 178.450 177.300 -0.328 0.000 1.153 229 P CA 0.401 63.324 63.100 -0.295 0.000 0.853 229 P CB 0.129 31.657 31.700 -0.286 0.000 0.788 230 L N -0.486 120.674 121.223 -0.105 0.000 1.988 230 L HA -0.099 4.241 4.340 0.000 0.000 0.207 230 L C 2.216 179.150 176.870 0.106 0.000 1.071 230 L CA 2.035 56.911 54.840 0.059 0.000 0.744 230 L CB -1.540 40.590 42.059 0.117 0.000 0.893 230 L HN -0.145 nan 8.230 nan 0.000 0.433 231 S N -0.192 115.535 115.700 0.046 0.000 2.372 231 S HA -0.274 4.196 4.470 0.000 0.000 0.227 231 S C 2.021 176.686 174.600 0.109 0.000 1.044 231 S CA 1.809 60.049 58.200 0.066 0.000 1.050 231 S CB -0.430 62.745 63.200 -0.041 0.000 0.901 231 S HN 0.441 nan 8.310 nan 0.000 0.447 232 R N -0.619 119.888 120.500 0.011 0.000 2.081 232 R HA -0.108 4.232 4.340 0.000 0.000 0.235 232 R C 2.254 178.602 176.300 0.080 0.000 1.131 232 R CA 1.568 57.673 56.100 0.008 0.000 0.960 232 R CB -0.551 29.702 30.300 -0.079 0.000 0.856 232 R HN 0.512 nan 8.270 nan 0.000 0.436 233 Y N 1.661 121.935 120.300 -0.044 0.000 2.102 233 Y HA -0.274 4.276 4.550 0.000 0.000 0.280 233 Y C 1.934 177.891 175.900 0.096 0.000 1.178 233 Y CA 1.714 59.836 58.100 0.036 0.000 1.146 233 Y CB -0.269 38.251 38.460 0.099 0.000 0.968 233 Y HN -0.038 nan 8.280 nan 0.000 0.504 234 I N -1.419 119.204 120.570 0.089 0.000 2.252 234 I HA -0.279 3.891 4.170 0.000 0.000 0.245 234 I C 1.965 178.073 176.117 -0.015 0.000 1.102 234 I CA 1.251 62.543 61.300 -0.013 0.000 1.385 234 I CB -0.535 37.481 38.000 0.028 0.000 1.064 234 I HN 0.103 nan 8.210 nan 0.000 0.414 235 F N 0.890 120.823 119.950 -0.029 0.000 2.293 235 F HA -0.141 4.386 4.527 0.000 0.000 0.300 235 F C 2.671 178.437 175.800 -0.055 0.000 1.086 235 F CA 1.239 59.219 58.000 -0.033 0.000 1.375 235 F CB -0.280 38.679 39.000 -0.068 0.000 1.045 235 F HN -0.076 nan 8.300 nan 0.000 0.516 236 R N 0.423 120.961 120.500 0.063 0.000 2.073 236 R HA -0.129 4.211 4.340 0.000 0.000 0.229 236 R C 2.180 178.445 176.300 -0.058 0.000 1.120 236 R CA 1.078 57.169 56.100 -0.015 0.000 0.967 236 R CB 0.028 30.302 30.300 -0.043 0.000 0.862 236 R HN -0.025 nan 8.270 nan 0.000 0.436 237 K N 0.688 121.010 120.400 -0.131 0.000 2.026 237 K HA -0.085 4.235 4.320 0.000 0.000 0.208 237 K C 2.014 178.605 176.600 -0.014 0.000 1.048 237 K CA 1.582 57.838 56.287 -0.051 0.000 0.929 237 K CB -0.744 31.770 32.500 0.023 0.000 0.713 237 K HN 0.260 nan 8.250 nan 0.000 0.439 238 A N 1.162 123.994 122.820 0.020 0.000 1.908 238 A HA -0.109 4.211 4.320 0.000 0.000 0.218 238 A C 2.534 180.021 177.584 -0.161 0.000 1.181 238 A CA 2.245 54.158 52.037 -0.206 0.000 0.627 238 A CB -1.288 17.614 19.000 -0.163 0.000 0.818 238 A HN 0.390 nan 8.150 nan 0.000 0.445 239 G N -0.649 108.138 108.800 -0.022 0.000 2.469 239 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 239 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 239 G C 1.481 176.446 174.900 0.109 0.000 1.150 239 G CA 1.092 46.263 45.100 0.119 0.000 0.763 239 G HN 0.649 nan 8.290 nan 0.000 0.561 240 E N -0.557 119.646 120.200 0.006 0.000 2.031 240 E HA -0.123 4.227 4.350 0.000 0.000 0.193 240 E C 2.755 179.320 176.600 -0.058 0.000 0.994 240 E CA 0.962 57.346 56.400 -0.027 0.000 0.800 240 E CB -0.158 29.526 29.700 -0.027 0.000 0.752 240 E HN 0.239 nan 8.360 nan 0.000 0.447 241 M N 0.408 119.931 119.600 -0.128 0.000 2.073 241 M HA -0.198 4.282 4.480 0.000 0.000 0.258 241 M C 2.445 178.735 176.300 -0.016 0.000 1.070 241 M CA 1.462 56.669 55.300 -0.155 0.000 1.103 241 M CB -1.131 31.176 32.600 -0.489 0.000 1.321 241 M HN 0.154 nan 8.290 nan 0.000 0.405 242 L N -0.907 120.277 121.223 -0.066 0.000 2.046 242 L HA -0.135 4.205 4.340 0.000 0.000 0.208 242 L C 2.619 179.570 176.870 0.135 0.000 1.077 242 L CA 1.363 56.225 54.840 0.035 0.000 0.747 242 L CB -1.372 40.754 42.059 0.112 0.000 0.896 242 L HN 0.407 nan 8.230 nan 0.000 0.432 243 G N -0.388 108.377 108.800 -0.058 0.000 2.450 243 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 243 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 243 G C 1.756 176.529 174.900 -0.212 0.000 1.130 243 G CA 0.382 45.171 45.100 -0.520 0.000 0.760 243 G HN 0.276 nan 8.290 nan 0.000 0.557 244 R N -0.881 119.581 120.500 -0.063 0.000 2.193 244 R HA 0.022 4.362 4.340 0.000 0.000 0.213 244 R C 2.157 178.450 176.300 -0.012 0.000 1.055 244 R CA 0.704 56.781 56.100 -0.037 0.000 0.995 244 R CB -0.245 30.034 30.300 -0.035 0.000 0.893 244 R HN 0.436 nan 8.270 nan 0.000 0.459 245 H N 0.649 119.679 119.070 -0.065 0.000 2.357 245 H HA -0.032 4.524 4.556 0.000 0.000 0.301 245 H C 2.007 177.313 175.328 -0.036 0.000 1.082 245 H CA 1.264 57.291 56.048 -0.035 0.000 1.342 245 H CB 0.068 29.823 29.762 -0.011 0.000 1.389 245 H HN 0.009 nan 8.280 nan 0.000 0.511 246 I N -0.104 120.513 120.570 0.079 0.000 2.226 246 I HA -0.214 3.956 4.170 0.000 0.000 0.245 246 I C 2.229 178.315 176.117 -0.053 0.000 1.100 246 I CA 0.877 62.175 61.300 -0.003 0.000 1.374 246 I CB -0.861 37.110 38.000 -0.048 0.000 1.057 246 I HN 0.134 nan 8.210 nan 0.000 0.413 247 V N 1.492 121.368 119.914 -0.064 0.000 2.332 247 V HA -0.281 3.839 4.120 0.000 0.000 0.248 247 V C 2.801 178.863 176.094 -0.053 0.000 1.055 247 V CA 1.929 64.192 62.300 -0.062 0.000 1.038 247 V CB -1.013 30.776 31.823 -0.056 0.000 0.651 247 V HN 0.478 nan 8.190 nan 0.000 0.450 248 A N 0.155 122.945 122.820 -0.051 0.000 1.969 248 A HA -0.099 4.221 4.320 0.000 0.000 0.218 248 A C 2.265 179.831 177.584 -0.029 0.000 1.169 248 A CA 1.860 53.869 52.037 -0.047 0.000 0.635 248 A CB -0.482 18.472 19.000 -0.076 0.000 0.810 248 A HN 0.684 nan 8.150 nan 0.000 0.445 249 V N -2.698 117.201 119.914 -0.025 0.000 3.406 249 V HA 0.065 4.185 4.120 0.000 0.000 0.263 249 V C 1.979 178.065 176.094 -0.012 0.000 1.172 249 V CA 0.800 63.091 62.300 -0.015 0.000 1.140 249 V CB -0.779 31.036 31.823 -0.013 0.000 0.784 249 V HN 0.415 nan 8.190 nan 0.000 0.467 250 L N 0.602 121.809 121.223 -0.027 0.000 2.034 250 L HA -0.126 4.214 4.340 0.000 0.000 0.217 250 L C 0.170 177.093 176.870 0.089 0.000 1.077 250 L CA 2.547 57.386 54.840 -0.001 0.000 0.769 250 L CB -1.807 40.197 42.059 -0.091 0.000 0.890 250 L HN 0.426 nan 8.230 nan 0.000 0.435 251 P HA -0.077 nan 4.420 nan 0.000 0.229 251 P C 1.043 178.396 177.300 0.088 0.000 1.160 251 P CA 0.745 63.902 63.100 0.095 0.000 0.777 251 P CB 0.090 31.824 31.700 0.056 0.000 0.814 252 E N -0.366 119.867 120.200 0.054 0.000 2.418 252 E HA 0.041 4.391 4.350 0.000 0.000 0.197 252 E C 0.711 177.332 176.600 0.035 0.000 1.026 252 E CA 0.175 56.597 56.400 0.036 0.000 0.862 252 E CB -0.638 29.071 29.700 0.014 0.000 0.799 252 E HN 0.347 nan 8.360 nan 0.000 0.518 253 I N 1.499 122.102 120.570 0.055 0.000 2.395 253 I HA 0.035 4.205 4.170 0.000 0.000 0.289 253 I C 0.540 176.700 176.117 0.071 0.000 1.023 253 I CA -0.820 60.486 61.300 0.010 0.000 1.350 253 I CB 0.707 38.638 38.000 -0.115 0.000 1.409 253 I HN -0.191 nan 8.210 nan 0.000 0.507 254 D N 8.814 129.223 120.400 0.015 0.000 2.662 254 D HA -0.056 4.584 4.640 0.000 0.000 0.237 254 D C -1.494 174.864 176.300 0.097 0.000 1.154 254 D CA -0.960 53.060 54.000 0.035 0.000 0.861 254 D CB 1.167 41.964 40.800 -0.007 0.000 1.146 254 D HN 0.269 nan 8.370 nan 0.000 0.518 255 P HA -0.196 nan 4.420 nan 0.000 0.216 255 P C 1.568 179.051 177.300 0.305 0.000 1.150 255 P CA 1.243 64.572 63.100 0.382 0.000 0.843 255 P CB 0.012 31.731 31.700 0.032 0.000 0.787 256 V N -3.062 116.928 119.914 0.126 0.000 2.469 256 V HA -0.248 3.872 4.120 0.000 0.000 0.251 256 V C 2.141 178.289 176.094 0.090 0.000 1.064 256 V CA 1.667 64.026 62.300 0.097 0.000 1.066 256 V CB -1.861 29.986 31.823 0.040 0.000 0.667 256 V HN 0.066 nan 8.190 nan 0.000 0.461 257 L N -1.233 119.997 121.223 0.011 0.000 2.131 257 L HA -0.086 4.254 4.340 0.000 0.000 0.210 257 L C 2.624 179.459 176.870 -0.058 0.000 1.092 257 L CA 1.867 56.654 54.840 -0.090 0.000 0.759 257 L CB -0.687 41.236 42.059 -0.227 0.000 0.903 257 L HN 0.286 nan 8.230 nan 0.000 0.435 258 F N 0.099 120.150 119.950 0.168 0.000 2.269 258 F HA -0.212 4.315 4.527 -0.000 0.000 0.301 258 F C 2.475 178.404 175.800 0.214 0.000 1.082 258 F CA 1.033 59.182 58.000 0.248 0.000 1.360 258 F CB -0.218 38.999 39.000 0.362 0.000 1.041 258 F HN 0.140 nan 8.300 nan 0.000 0.512 259 Q N 0.054 120.049 119.800 0.326 0.000 2.360 259 Q HA 0.147 4.487 4.340 0.000 0.000 0.202 259 Q C 1.372 177.453 176.000 0.135 0.000 0.915 259 Q CA -0.047 55.888 55.803 0.220 0.000 0.943 259 Q CB 0.171 29.015 28.738 0.176 0.000 1.064 259 Q HN 0.334 nan 8.270 nan 0.000 0.511 260 G N 0.851 109.718 108.800 0.112 0.000 2.667 260 G HA2 -0.057 3.903 3.960 0.000 0.000 0.250 260 G HA3 -0.057 3.903 3.960 0.000 0.000 0.250 260 G C 0.286 175.218 174.900 0.053 0.000 1.212 260 G CA -0.492 44.646 45.100 0.064 0.000 0.874 260 G HN 0.140 nan 8.290 nan 0.000 0.561 261 K N -0.546 119.871 120.400 0.028 0.000 2.589 261 K HA 0.017 4.337 4.320 0.000 0.000 0.195 261 K C 0.930 177.532 176.600 0.003 0.000 1.040 261 K CA 0.677 56.972 56.287 0.014 0.000 0.950 261 K CB 0.160 32.662 32.500 0.005 0.000 0.781 261 K HN 0.369 nan 8.250 nan 0.000 0.486 262 I N -0.629 119.949 120.570 0.013 0.000 4.050 262 I HA 0.053 4.223 4.170 0.000 0.000 0.328 262 I C 0.185 176.318 176.117 0.025 0.000 1.439 262 I CA -0.022 61.275 61.300 -0.005 0.000 1.099 262 I CB 0.624 38.612 38.000 -0.019 0.000 1.469 262 I HN 0.306 nan 8.210 nan 0.000 0.572 263 G N 1.969 110.817 108.800 0.079 0.000 2.642 263 G HA2 -0.292 3.668 3.960 0.000 0.000 0.231 263 G HA3 -0.292 3.668 3.960 0.000 0.000 0.231 263 G C -0.613 174.407 174.900 0.200 0.000 1.338 263 G CA -0.225 44.983 45.100 0.180 0.000 0.883 263 G HN 0.160 nan 8.290 nan 0.000 0.570 264 L N 2.895 124.318 121.223 0.333 0.000 2.456 264 L HA 0.558 4.898 4.340 0.000 0.000 0.277 264 L C -1.788 175.179 176.870 0.162 0.000 1.124 264 L CA -1.457 53.493 54.840 0.182 0.000 0.880 264 L CB 0.463 42.669 42.059 0.244 0.000 1.192 264 L HN 0.370 nan 8.230 nan 0.000 0.463 265 P HA 0.269 nan 4.420 nan 0.000 0.282 265 P C -0.922 176.377 177.300 -0.002 0.000 1.274 265 P CA 0.174 63.288 63.100 0.023 0.000 0.770 265 P CB 0.513 32.203 31.700 -0.017 0.000 0.867 266 I N 4.227 124.801 120.570 0.007 0.000 2.382 266 I HA 0.236 4.406 4.170 0.000 0.000 0.286 266 I C -0.062 175.998 176.117 -0.094 0.000 1.002 266 I CA -1.088 60.193 61.300 -0.033 0.000 1.135 266 I CB 1.668 39.665 38.000 -0.005 0.000 1.288 266 I HN 0.148 nan 8.210 nan 0.000 0.448 267 L N 7.535 128.706 121.223 -0.087 0.000 2.283 267 L HA 0.310 4.650 4.340 0.000 0.000 0.287 267 L C -0.432 176.329 176.870 -0.181 0.000 1.073 267 L CA 0.251 55.027 54.840 -0.106 0.000 0.822 267 L CB 0.409 42.433 42.059 -0.059 0.000 1.186 267 L HN 0.637 nan 8.230 nan 0.000 0.436 268 C N 5.270 124.369 119.300 -0.335 0.000 2.265 268 C HA 0.638 5.098 4.460 0.000 0.000 0.332 268 C C 0.128 174.850 174.990 -0.447 0.000 1.248 268 C CA -0.818 57.772 59.018 -0.713 0.000 1.727 268 C CB 0.158 26.979 27.740 -1.532 0.000 2.348 268 C HN 0.605 nan 8.230 nan 0.000 0.519 269 V N 3.332 123.212 119.914 -0.057 0.000 2.769 269 V HA 0.987 5.107 4.120 0.000 0.000 0.312 269 V C 0.360 176.692 176.094 0.397 0.000 1.061 269 V CA 0.251 62.626 62.300 0.126 0.000 0.931 269 V CB 1.453 33.325 31.823 0.081 0.000 1.010 269 V HN 1.304 nan 8.190 nan 0.000 0.433 270 G N 2.691 111.658 108.800 0.278 0.000 2.640 270 G HA2 -0.040 3.920 3.960 0.000 0.000 0.686 270 G HA3 -0.040 3.920 3.960 0.000 0.000 0.686 270 G C 0.272 175.295 174.900 0.204 0.000 1.229 270 G CA -0.136 45.091 45.100 0.212 0.000 0.796 270 G HN 0.685 nan 8.290 nan 0.000 0.654 271 S N -0.212 115.546 115.700 0.097 0.000 2.423 271 S HA -0.083 4.387 4.470 0.000 0.000 0.231 271 S C 2.666 177.303 174.600 0.062 0.000 1.014 271 S CA 1.427 59.671 58.200 0.074 0.000 0.965 271 S CB -0.040 63.189 63.200 0.049 0.000 0.785 271 S HN 0.920 nan 8.310 nan 0.000 0.495 272 V N 0.318 120.228 119.914 -0.006 0.000 2.568 272 V HA -0.198 3.922 4.120 0.000 0.000 0.253 272 V C 1.608 177.680 176.094 -0.038 0.000 1.072 272 V CA 1.281 63.553 62.300 -0.047 0.000 1.084 272 V CB -0.868 30.851 31.823 -0.173 0.000 0.676 272 V HN 0.663 nan 8.190 nan 0.000 0.469 273 W N 0.247 121.582 121.300 0.059 0.000 2.538 273 W HA -0.107 4.553 4.660 -0.000 0.000 0.254 273 W C 2.254 178.782 176.519 0.016 0.000 1.249 273 W CA 0.624 57.993 57.345 0.041 0.000 1.253 273 W CB -0.334 29.076 29.460 -0.084 0.000 1.130 273 W HN 0.175 nan 8.180 nan 0.000 0.618 274 K N -0.341 120.164 120.400 0.174 0.000 2.283 274 K HA -0.046 4.274 4.320 0.000 0.000 0.202 274 K C 1.336 177.992 176.600 0.093 0.000 1.048 274 K CA 1.012 57.353 56.287 0.089 0.000 0.948 274 K CB -0.184 32.340 32.500 0.041 0.000 0.742 274 K HN -0.121 nan 8.250 nan 0.000 0.458 275 S N 0.821 116.583 115.700 0.103 0.000 2.602 275 S HA 0.009 4.479 4.470 0.000 0.000 0.246 275 S C 0.509 175.170 174.600 0.102 0.000 1.009 275 S CA -0.658 57.543 58.200 0.002 0.000 1.052 275 S CB -0.233 62.872 63.200 -0.159 0.000 0.778 275 S HN 0.439 nan 8.310 nan 0.000 0.455 276 W N 2.707 124.048 121.300 0.067 0.000 2.321 276 W HA -0.210 4.450 4.660 0.000 0.000 0.306 276 W C 0.887 177.427 176.519 0.034 0.000 1.217 276 W CA 1.238 58.663 57.345 0.132 0.000 1.257 276 W CB -0.024 29.605 29.460 0.282 0.000 1.145 276 W HN 0.334 nan 8.180 nan 0.000 0.509 277 E N 0.956 120.985 120.200 -0.284 0.000 2.267 277 E HA -0.184 4.166 4.350 0.000 0.000 0.197 277 E C 2.111 178.483 176.600 -0.381 0.000 0.998 277 E CA 1.487 57.631 56.400 -0.426 0.000 0.830 277 E CB -0.670 28.915 29.700 -0.191 0.000 0.751 277 E HN 0.509 nan 8.360 nan 0.000 0.491 278 L N -0.543 120.509 121.223 -0.285 0.000 2.416 278 L HA 0.054 4.394 4.340 0.000 0.000 0.216 278 L C 2.169 178.975 176.870 -0.106 0.000 1.098 278 L CA 0.220 54.932 54.840 -0.213 0.000 0.840 278 L CB -0.117 41.741 42.059 -0.335 0.000 0.981 278 L HN 0.014 nan 8.230 nan 0.000 0.462 279 L N -0.227 120.915 121.223 -0.135 0.000 2.446 279 L HA 0.001 4.341 4.340 0.000 0.000 0.219 279 L C 2.490 179.217 176.870 -0.239 0.000 1.116 279 L CA 0.370 55.182 54.840 -0.047 0.000 0.844 279 L CB -0.278 41.850 42.059 0.114 0.000 0.970 279 L HN 0.187 nan 8.230 nan 0.000 0.457 280 K N 1.291 121.256 120.400 -0.726 0.000 2.001 280 K HA -0.303 4.017 4.320 0.000 0.000 0.214 280 K C 2.025 178.444 176.600 -0.302 0.000 1.050 280 K CA 2.274 57.971 56.287 -0.985 0.000 0.934 280 K CB -0.077 31.696 32.500 -1.212 0.000 0.718 280 K HN 0.310 nan 8.250 nan 0.000 0.443 281 E N -0.636 119.444 120.200 -0.200 0.000 2.023 281 E HA -0.182 4.168 4.350 0.000 0.000 0.196 281 E C 2.000 178.606 176.600 0.010 0.000 1.003 281 E CA 1.705 58.065 56.400 -0.067 0.000 0.809 281 E CB -0.540 29.129 29.700 -0.051 0.000 0.755 281 E HN 0.500 nan 8.360 nan 0.000 0.449 282 G N 0.262 109.073 108.800 0.017 0.000 2.476 282 G HA2 -0.326 3.634 3.960 0.000 0.000 0.218 282 G HA3 -0.326 3.634 3.960 0.000 0.000 0.218 282 G C 1.405 176.365 174.900 0.101 0.000 1.164 282 G CA 0.857 45.984 45.100 0.046 0.000 0.768 282 G HN 0.391 nan 8.290 nan 0.000 0.560 283 F N 1.196 121.157 119.950 0.017 0.000 2.087 283 F HA -0.129 4.398 4.527 0.000 0.000 0.299 283 F C 2.564 178.429 175.800 0.109 0.000 1.100 283 F CA 1.640 59.703 58.000 0.105 0.000 1.226 283 F CB -0.163 38.990 39.000 0.255 0.000 0.983 283 F HN 0.065 nan 8.300 nan 0.000 0.479 284 L N -1.123 120.234 121.223 0.223 0.000 2.109 284 L HA -0.173 4.167 4.340 0.000 0.000 0.207 284 L C 2.330 179.255 176.870 0.092 0.000 1.086 284 L CA 0.359 55.279 54.840 0.135 0.000 0.760 284 L CB -0.805 41.263 42.059 0.014 0.000 0.910 284 L HN 0.209 nan 8.230 nan 0.000 0.437 285 L N 0.624 121.886 121.223 0.064 0.000 1.989 285 L HA -0.191 4.149 4.340 0.000 0.000 0.211 285 L C 2.728 179.616 176.870 0.029 0.000 1.071 285 L CA 2.183 57.055 54.840 0.053 0.000 0.749 285 L CB -0.945 41.139 42.059 0.043 0.000 0.890 285 L HN 0.180 nan 8.230 nan 0.000 0.431 286 A N -0.786 122.026 122.820 -0.014 0.000 1.883 286 A HA -0.207 4.113 4.320 0.000 0.000 0.217 286 A C 2.318 179.866 177.584 -0.060 0.000 1.186 286 A CA 2.060 54.064 52.037 -0.055 0.000 0.624 286 A CB -0.904 18.032 19.000 -0.107 0.000 0.822 286 A HN 0.488 nan 8.150 nan 0.000 0.444 287 L N -1.146 120.028 121.223 -0.081 0.000 2.017 287 L HA -0.174 4.166 4.340 0.000 0.000 0.208 287 L C 2.877 179.820 176.870 0.123 0.000 1.073 287 L CA 1.971 56.832 54.840 0.035 0.000 0.745 287 L CB -1.015 41.114 42.059 0.117 0.000 0.894 287 L HN 0.389 nan 8.230 nan 0.000 0.432 288 T N -0.252 114.408 114.554 0.178 0.000 2.622 288 T HA -0.249 4.101 4.350 0.000 0.000 0.266 288 T C 1.824 176.527 174.700 0.005 0.000 1.047 288 T CA 1.945 64.123 62.100 0.130 0.000 1.159 288 T CB -0.198 68.798 68.868 0.213 0.000 0.863 288 T HN 0.519 nan 8.240 nan 0.000 0.422 289 Q N 0.394 120.204 119.800 0.018 0.000 2.167 289 Q HA 0.010 4.350 4.340 0.000 0.000 0.202 289 Q C 2.508 178.493 176.000 -0.025 0.000 0.970 289 Q CA 1.545 57.346 55.803 -0.004 0.000 0.855 289 Q CB -0.710 28.033 28.738 0.008 0.000 0.911 289 Q HN 0.522 nan 8.270 nan 0.000 0.438 290 G N 2.668 111.453 108.800 -0.025 0.000 2.421 290 G HA2 -0.311 3.649 3.960 0.000 0.000 0.216 290 G HA3 -0.311 3.649 3.960 0.000 0.000 0.216 290 G C 1.671 176.542 174.900 -0.049 0.000 1.171 290 G CA 0.941 46.021 45.100 -0.032 0.000 0.775 290 G HN 0.521 nan 8.290 nan 0.000 0.543 291 R N 0.284 120.743 120.500 -0.068 0.000 2.148 291 R HA 0.126 4.466 4.340 0.000 0.000 0.227 291 R C 2.081 178.288 176.300 -0.154 0.000 1.103 291 R CA 1.589 57.621 56.100 -0.113 0.000 0.983 291 R CB -0.385 29.780 30.300 -0.225 0.000 0.874 291 R HN 0.407 nan 8.270 nan 0.000 0.451 292 E N 0.908 121.029 120.200 -0.131 0.000 2.046 292 E HA -0.127 4.223 4.350 0.000 0.000 0.190 292 E C 1.967 178.527 176.600 -0.066 0.000 0.982 292 E CA 1.050 57.390 56.400 -0.100 0.000 0.800 292 E CB -0.052 29.605 29.700 -0.073 0.000 0.756 292 E HN 0.435 nan 8.360 nan 0.000 0.449 293 I N 0.979 121.519 120.570 -0.050 0.000 2.361 293 I HA -0.271 3.899 4.170 0.000 0.000 0.251 293 I C 1.694 177.791 176.117 -0.033 0.000 1.133 293 I CA 1.254 62.534 61.300 -0.033 0.000 1.413 293 I CB 0.089 38.075 38.000 -0.024 0.000 1.073 293 I HN 0.160 nan 8.210 nan 0.000 0.424 294 Q N 0.719 120.491 119.800 -0.047 0.000 2.403 294 Q HA 0.212 4.552 4.340 0.000 0.000 0.203 294 Q C 0.663 176.639 176.000 -0.040 0.000 0.932 294 Q CA 0.524 56.302 55.803 -0.042 0.000 0.945 294 Q CB 0.456 29.163 28.738 -0.052 0.000 1.045 294 Q HN 0.556 nan 8.270 nan 0.000 0.511 295 A N 0.986 123.777 122.820 -0.049 0.000 2.648 295 A HA -0.268 4.052 4.320 0.000 0.000 0.297 295 A C 0.421 177.990 177.584 -0.026 0.000 1.467 295 A CA 0.916 52.935 52.037 -0.029 0.000 0.731 295 A CB -1.753 17.248 19.000 0.003 0.000 1.085 295 A HN 0.525 nan 8.150 nan 0.000 0.437 296 Q N -0.705 119.019 119.800 -0.127 0.000 2.412 296 Q HA 0.303 4.643 4.340 0.000 0.000 0.203 296 Q C 1.265 177.152 176.000 -0.187 0.000 0.958 296 Q CA 0.213 55.849 55.803 -0.279 0.000 0.823 296 Q CB 0.148 28.486 28.738 -0.667 0.000 1.236 296 Q HN 0.841 nan 8.270 nan 0.000 0.580 297 N N -1.116 117.419 118.700 -0.276 0.000 2.955 297 N HA -0.222 4.518 4.740 0.000 0.000 0.230 297 N C 0.657 176.132 175.510 -0.059 0.000 0.891 297 N CA 1.395 54.355 53.050 -0.150 0.000 1.002 297 N CB -1.421 37.035 38.487 -0.050 0.000 1.063 297 N HN 0.405 nan 8.380 nan 0.000 0.601 298 F N -1.966 117.938 119.950 -0.075 0.000 2.743 298 F HA 0.373 4.900 4.527 0.000 0.000 0.297 298 F C 0.705 176.472 175.800 -0.055 0.000 1.131 298 F CA -0.339 57.629 58.000 -0.054 0.000 1.426 298 F CB -0.148 38.819 39.000 -0.056 0.000 1.116 298 F HN 0.021 nan 8.300 nan 0.000 0.583 299 F N 3.189 122.673 119.950 -0.776 0.000 2.541 299 F HA 0.361 4.888 4.527 0.000 0.000 0.351 299 F C 1.386 177.166 175.800 -0.035 0.000 1.209 299 F CA -1.832 55.822 58.000 -0.576 0.000 1.277 299 F CB -0.433 38.006 39.000 -0.935 0.000 1.632 299 F HN 0.090 nan 8.300 nan 0.000 0.619 300 S N 0.810 116.582 115.700 0.120 0.000 2.470 300 S HA 0.173 4.643 4.470 0.000 0.000 0.225 300 S C 0.569 175.262 174.600 0.156 0.000 1.006 300 S CA 0.448 58.717 58.200 0.115 0.000 0.934 300 S CB -0.480 62.776 63.200 0.095 0.000 0.778 300 S HN 0.590 nan 8.310 nan 0.000 0.517 301 S N 0.133 115.942 115.700 0.182 0.000 2.611 301 S HA 0.741 5.211 4.470 0.000 0.000 0.268 301 S C -1.228 173.596 174.600 0.373 0.000 1.156 301 S CA -1.163 57.068 58.200 0.051 0.000 0.817 301 S CB 0.966 64.125 63.200 -0.068 0.000 1.122 301 S HN 0.842 nan 8.310 nan 0.000 0.466 302 F N -1.314 118.728 119.950 0.154 0.000 2.654 302 F HA 0.881 5.408 4.527 0.000 0.000 0.308 302 F C -0.855 174.983 175.800 0.063 0.000 1.108 302 F CA -0.308 57.834 58.000 0.237 0.000 0.957 302 F CB 1.495 40.761 39.000 0.443 0.000 1.309 302 F HN 0.945 nan 8.300 nan 0.000 0.446 303 T N 1.296 115.969 114.554 0.199 0.000 2.881 303 T HA 0.712 5.062 4.350 0.000 0.000 0.290 303 T C -1.144 173.573 174.700 0.029 0.000 1.000 303 T CA -0.793 61.307 62.100 0.000 0.000 0.978 303 T CB 1.269 70.062 68.868 -0.126 0.000 0.997 303 T HN 0.884 nan 8.240 nan 0.000 0.443 304 L N 4.142 125.269 121.223 -0.160 0.000 2.305 304 L HA 0.591 4.931 4.340 0.000 0.000 0.281 304 L C 0.456 177.117 176.870 -0.348 0.000 1.085 304 L CA -0.732 53.872 54.840 -0.393 0.000 0.813 304 L CB 0.846 42.365 42.059 -0.900 0.000 1.157 304 L HN 0.506 nan 8.230 nan 0.000 0.436 305 M N 2.637 122.184 119.600 -0.089 0.000 2.598 305 M HA 0.533 5.013 4.480 0.000 0.000 0.317 305 M C -0.812 175.526 176.300 0.063 0.000 1.179 305 M CA -0.763 54.570 55.300 0.054 0.000 0.936 305 M CB 2.676 35.272 32.600 -0.008 0.000 1.713 305 M HN 0.491 nan 8.290 nan 0.000 0.460 306 K N 1.337 121.761 120.400 0.040 0.000 2.267 306 K HA 0.696 5.016 4.320 0.000 0.000 0.246 306 K C -1.129 175.435 176.600 -0.060 0.000 0.954 306 K CA -0.737 55.487 56.287 -0.105 0.000 0.824 306 K CB 2.465 34.822 32.500 -0.240 0.000 1.167 306 K HN 0.586 nan 8.250 nan 0.000 0.431 307 L N 2.404 123.590 121.223 -0.062 0.000 2.417 307 L HA 0.271 4.611 4.340 0.000 0.000 0.268 307 L C 1.295 178.130 176.870 -0.058 0.000 1.158 307 L CA 0.097 54.921 54.840 -0.027 0.000 0.819 307 L CB 0.768 42.826 42.059 -0.001 0.000 1.112 307 L HN 0.608 nan 8.230 nan 0.000 0.458 308 R N -0.313 120.145 120.500 -0.070 0.000 2.225 308 R HA 0.169 4.509 4.340 0.000 0.000 0.194 308 R C 0.180 176.273 176.300 -0.346 0.000 0.957 308 R CA 0.140 56.118 56.100 -0.203 0.000 1.042 308 R CB 0.355 30.510 30.300 -0.241 0.000 1.004 308 R HN 0.533 nan 8.270 nan 0.000 0.509 309 H N -1.081 117.985 119.070 -0.006 0.000 2.676 309 H HA 0.208 4.764 4.556 0.000 0.000 0.352 309 H C -0.295 175.033 175.328 -0.001 0.000 1.193 309 H CA -0.712 55.334 56.048 -0.005 0.000 1.243 309 H CB 1.589 31.346 29.762 -0.007 0.000 1.751 309 H HN -0.053 nan 8.280 nan 0.000 0.567 310 S N 0.212 115.994 115.700 0.136 0.000 2.573 310 S HA -0.075 4.395 4.470 0.000 0.000 0.277 310 S C 1.488 176.130 174.600 0.071 0.000 1.346 310 S CA 0.135 58.380 58.200 0.076 0.000 1.034 310 S CB 0.430 63.665 63.200 0.059 0.000 0.879 310 S HN 0.733 nan 8.310 nan 0.000 0.528 311 S N 3.332 119.062 115.700 0.051 0.000 2.547 311 S HA -0.007 4.463 4.470 0.000 0.000 0.235 311 S C 1.831 176.456 174.600 0.041 0.000 0.980 311 S CA 0.706 58.933 58.200 0.046 0.000 0.941 311 S CB -0.744 62.478 63.200 0.037 0.000 0.763 311 S HN 0.965 nan 8.310 nan 0.000 0.532 312 A N 1.635 124.478 122.820 0.039 0.000 1.972 312 A HA 0.057 4.377 4.320 0.000 0.000 0.219 312 A C 2.123 179.723 177.584 0.028 0.000 1.169 312 A CA 1.456 53.513 52.037 0.034 0.000 0.635 312 A CB -0.758 18.261 19.000 0.032 0.000 0.810 312 A HN 0.568 nan 8.150 nan 0.000 0.446 313 L N 0.233 121.470 121.223 0.023 0.000 2.017 313 L HA -0.021 4.319 4.340 0.000 0.000 0.208 313 L C 2.418 179.295 176.870 0.011 0.000 1.073 313 L CA 2.374 57.213 54.840 -0.003 0.000 0.745 313 L CB -1.412 40.627 42.059 -0.034 0.000 0.894 313 L HN 0.303 nan 8.230 nan 0.000 0.432 314 G N -0.966 107.856 108.800 0.036 0.000 2.469 314 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 314 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 314 G C 1.540 176.464 174.900 0.040 0.000 1.150 314 G CA 0.777 45.907 45.100 0.051 0.000 0.763 314 G HN 0.625 nan 8.290 nan 0.000 0.561 315 G N 1.165 109.986 108.800 0.035 0.000 2.446 315 G HA2 -0.011 3.949 3.960 0.000 0.000 0.217 315 G HA3 -0.011 3.949 3.960 0.000 0.000 0.217 315 G C 2.092 177.013 174.900 0.036 0.000 1.168 315 G CA 1.688 46.809 45.100 0.035 0.000 0.771 315 G HN 0.701 nan 8.290 nan 0.000 0.551 316 A N 0.539 123.378 122.820 0.032 0.000 1.883 316 A HA -0.089 4.231 4.320 0.000 0.000 0.217 316 A C 2.663 180.256 177.584 0.015 0.000 1.186 316 A CA 2.548 54.605 52.037 0.035 0.000 0.624 316 A CB -1.037 17.980 19.000 0.029 0.000 0.822 316 A HN 0.471 nan 8.150 nan 0.000 0.444 317 S N -0.510 115.193 115.700 0.004 0.000 2.353 317 S HA -0.152 4.318 4.470 0.000 0.000 0.222 317 S C 1.972 176.580 174.600 0.013 0.000 1.035 317 S CA 1.678 59.876 58.200 -0.004 0.000 1.025 317 S CB -0.542 62.672 63.200 0.024 0.000 0.902 317 S HN 0.469 nan 8.310 nan 0.000 0.440 318 L N 0.844 122.087 121.223 0.032 0.000 1.994 318 L HA -0.016 4.324 4.340 0.000 0.000 0.208 318 L C 2.913 179.813 176.870 0.051 0.000 1.071 318 L CA 1.279 56.144 54.840 0.041 0.000 0.745 318 L CB -1.300 40.781 42.059 0.037 0.000 0.892 318 L HN 0.503 nan 8.230 nan 0.000 0.431 319 G N -0.185 108.643 108.800 0.046 0.000 2.556 319 G HA2 -0.352 3.608 3.960 0.000 0.000 0.220 319 G HA3 -0.352 3.608 3.960 0.000 0.000 0.220 319 G C 1.676 176.626 174.900 0.084 0.000 1.156 319 G CA 1.080 46.217 45.100 0.061 0.000 0.766 319 G HN 0.511 nan 8.290 nan 0.000 0.583 320 A N 0.202 123.038 122.820 0.027 0.000 2.014 320 A HA 0.101 4.421 4.320 0.000 0.000 0.218 320 A C 2.422 180.010 177.584 0.006 0.000 1.163 320 A CA 1.090 53.098 52.037 -0.048 0.000 0.652 320 A CB -0.216 18.595 19.000 -0.315 0.000 0.808 320 A HN 0.308 nan 8.150 nan 0.000 0.449 321 R N -0.899 119.621 120.500 0.033 0.000 2.148 321 R HA -0.116 4.224 4.340 0.000 0.000 0.227 321 R C 1.936 178.287 176.300 0.085 0.000 1.103 321 R CA 1.195 57.323 56.100 0.046 0.000 0.983 321 R CB -0.686 29.643 30.300 0.048 0.000 0.874 321 R HN 0.773 nan 8.270 nan 0.000 0.451 322 H N 0.857 119.940 119.070 0.022 0.000 2.423 322 H HA -0.006 4.550 4.556 0.000 0.000 0.297 322 H C 0.537 175.889 175.328 0.040 0.000 1.075 322 H CA 0.822 56.889 56.048 0.031 0.000 1.342 322 H CB 0.275 30.058 29.762 0.035 0.000 1.395 322 H HN -0.027 nan 8.280 nan 0.000 0.530 323 I N -1.190 119.411 120.570 0.052 0.000 3.640 323 I HA 0.192 4.362 4.170 0.000 0.000 0.288 323 I C 1.853 178.022 176.117 0.086 0.000 1.248 323 I CA -0.063 61.267 61.300 0.050 0.000 0.911 323 I CB 0.532 38.610 38.000 0.131 0.000 1.533 323 I HN -0.046 nan 8.210 nan 0.000 0.686 324 G N -0.648 108.237 108.800 0.141 0.000 3.474 324 G HA2 0.139 4.099 3.960 0.000 0.000 0.269 324 G HA3 0.139 4.099 3.960 0.000 0.000 0.269 324 G C -0.408 174.432 174.900 -0.100 0.000 1.339 324 G CA 0.057 45.166 45.100 0.014 0.000 1.258 324 G HN 0.504 nan 8.290 nan 0.000 0.560 325 H N -0.246 118.774 119.070 -0.082 0.000 2.638 325 H HA 0.356 4.912 4.556 0.000 0.000 0.317 325 H C -0.734 174.487 175.328 -0.178 0.000 1.006 325 H CA -0.746 55.210 56.048 -0.154 0.000 1.222 325 H CB 2.072 31.662 29.762 -0.286 0.000 1.419 325 H HN 0.088 nan 8.280 nan 0.000 0.489 326 L N 5.197 126.375 121.223 -0.074 0.000 2.315 326 L HA 0.276 4.616 4.340 0.000 0.000 0.278 326 L C -0.805 176.021 176.870 -0.073 0.000 1.088 326 L CA -0.198 54.606 54.840 -0.061 0.000 0.899 326 L CB -0.353 41.683 42.059 -0.039 0.000 1.277 326 L HN 0.564 nan 8.230 nan 0.000 0.431 327 L N 6.046 127.201 121.223 -0.112 0.000 2.578 327 L HA 0.127 4.467 4.340 0.000 0.000 0.279 327 L C -1.716 175.105 176.870 -0.082 0.000 1.227 327 L CA -1.468 53.305 54.840 -0.112 0.000 0.900 327 L CB -0.403 41.572 42.059 -0.141 0.000 1.144 327 L HN 0.444 nan 8.230 nan 0.000 0.496 328 P HA 0.190 nan 4.420 nan 0.000 0.271 328 P C -0.570 176.636 177.300 -0.157 0.000 1.216 328 P CA 0.131 63.183 63.100 -0.080 0.000 0.776 328 P CB 0.666 32.334 31.700 -0.054 0.000 0.881 329 M N 2.084 121.536 119.600 -0.246 0.000 2.326 329 M HA 0.181 4.661 4.480 0.000 0.000 0.292 329 M C -0.746 175.239 176.300 -0.524 0.000 1.081 329 M CA -0.494 54.492 55.300 -0.524 0.000 0.919 329 M CB 2.243 34.243 32.600 -1.000 0.000 1.634 329 M HN 0.211 nan 8.290 nan 0.000 0.451 330 D N 2.339 122.513 120.400 -0.376 0.000 2.557 330 D HA 0.216 4.856 4.640 0.000 0.000 0.236 330 D C 0.480 176.703 176.300 -0.130 0.000 1.154 330 D CA -0.117 53.777 54.000 -0.176 0.000 0.985 330 D CB 0.184 40.931 40.800 -0.088 0.000 1.010 330 D HN 0.352 nan 8.370 nan 0.000 0.516 331 Y N 0.824 121.132 120.300 0.013 0.000 2.181 331 Y HA -0.220 4.330 4.550 0.000 0.000 0.288 331 Y C 2.695 178.608 175.900 0.022 0.000 1.146 331 Y CA 1.492 59.602 58.100 0.017 0.000 1.164 331 Y CB -0.535 37.929 38.460 0.006 0.000 0.982 331 Y HN 0.348 nan 8.280 nan 0.000 0.515 332 S N -0.519 115.277 115.700 0.160 0.000 2.474 332 S HA -0.032 4.438 4.470 0.000 0.000 0.235 332 S C 2.004 176.645 174.600 0.068 0.000 0.997 332 S CA 0.551 58.807 58.200 0.094 0.000 0.949 332 S CB -0.543 62.698 63.200 0.068 0.000 0.766 332 S HN 0.354 nan 8.310 nan 0.000 0.517 333 A N 2.125 124.986 122.820 0.067 0.000 2.123 333 A HA 0.148 4.468 4.320 0.000 0.000 0.214 333 A C 1.815 179.458 177.584 0.098 0.000 1.152 333 A CA 0.761 52.839 52.037 0.069 0.000 0.728 333 A CB -0.365 18.677 19.000 0.070 0.000 0.814 333 A HN 0.514 nan 8.150 nan 0.000 0.464 334 N N -0.102 118.669 118.700 0.118 0.000 2.392 334 N HA 0.294 5.034 4.740 0.000 0.000 0.177 334 N C 0.167 175.734 175.510 0.095 0.000 1.066 334 N CA 0.982 54.130 53.050 0.163 0.000 0.895 334 N CB 0.263 38.847 38.487 0.162 0.000 0.988 334 N HN 0.430 nan 8.380 nan 0.000 0.457 335 A N 0.386 123.248 122.820 0.069 0.000 2.486 335 A HA 0.725 5.045 4.320 0.000 0.000 0.300 335 A C -0.944 176.655 177.584 0.024 0.000 1.048 335 A CA -0.769 51.290 52.037 0.035 0.000 0.696 335 A CB 1.031 20.057 19.000 0.042 0.000 1.278 335 A HN 0.134 nan 8.150 nan 0.000 0.405 336 I N -0.155 120.424 120.570 0.015 0.000 2.530 336 I HA 0.797 4.967 4.170 0.000 0.000 0.297 336 I C 0.412 176.567 176.117 0.062 0.000 1.011 336 I CA -1.017 60.300 61.300 0.028 0.000 1.107 336 I CB 2.050 40.062 38.000 0.021 0.000 1.285 336 I HN 0.657 nan 8.210 nan 0.000 0.436 337 A N 4.503 127.348 122.820 0.041 0.000 2.440 337 A HA 0.491 4.811 4.320 0.000 0.000 0.251 337 A C 0.043 177.682 177.584 0.090 0.000 1.089 337 A CA -0.230 51.819 52.037 0.020 0.000 0.779 337 A CB -0.198 18.776 19.000 -0.043 0.000 1.022 337 A HN 0.912 nan 8.150 nan 0.000 0.492 338 F N 0.192 120.087 119.950 -0.093 0.000 2.746 338 F HA 0.613 5.140 4.527 -0.000 0.000 0.320 338 F C -0.422 175.397 175.800 0.031 0.000 1.097 338 F CA -0.778 57.186 58.000 -0.060 0.000 1.195 338 F CB 0.187 39.120 39.000 -0.111 0.000 1.056 338 F HN 0.507 nan 8.300 nan 0.000 0.562 339 Y N 0.714 120.655 120.300 -0.597 0.000 2.527 339 Y HA 0.527 5.077 4.550 -0.000 0.000 0.328 339 Y C -1.498 174.162 175.900 -0.399 0.000 1.216 339 Y CA -1.202 56.601 58.100 -0.496 0.000 1.152 339 Y CB 1.176 39.163 38.460 -0.788 0.000 1.342 339 Y HN 0.055 nan 8.280 nan 0.000 0.465 340 S N 3.694 118.765 115.700 -1.048 0.000 2.651 340 S HA 0.770 5.240 4.470 0.000 0.000 0.279 340 S C -2.150 171.834 174.600 -1.026 0.000 1.148 340 S CA -0.936 56.762 58.200 -0.836 0.000 0.837 340 S CB 2.587 65.504 63.200 -0.472 0.000 1.138 340 S HN 0.718 nan 8.310 nan 0.000 0.478 341 Y N 0.786 120.483 120.300 -1.006 0.000 2.393 341 Y HA 0.426 4.976 4.550 -0.000 0.000 0.320 341 Y C -1.130 174.282 175.900 -0.814 0.000 1.241 341 Y CA -0.339 57.223 58.100 -0.897 0.000 1.122 341 Y CB 1.302 39.200 38.460 -0.935 0.000 1.322 341 Y HN 0.828 nan 8.280 nan 0.000 0.441 342 T N 4.705 118.639 114.554 -1.034 0.000 2.792 342 T HA 0.599 4.949 4.350 0.000 0.000 0.280 342 T C -0.805 173.384 174.700 -0.850 0.000 0.990 342 T CA -0.415 61.238 62.100 -0.744 0.000 0.960 342 T CB 0.111 68.752 68.868 -0.379 0.000 0.939 342 T HN 0.349 nan 8.240 nan 0.000 0.439 343 F N 3.417 123.155 119.950 -0.352 0.000 2.572 343 F HA 0.348 4.875 4.527 0.000 0.000 0.370 343 F C 1.746 177.430 175.800 -0.193 0.000 1.103 343 F CA -0.345 57.536 58.000 -0.199 0.000 1.286 343 F CB 0.387 39.339 39.000 -0.079 0.000 1.105 343 F HN 0.816 nan 8.300 nan 0.000 0.583 344 S N 0.000 115.710 115.700 0.016 0.000 2.498 344 S HA 0.000 4.470 4.470 0.000 0.000 0.327 344 S CA 0.000 58.201 58.200 0.001 0.000 1.107 344 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 344 S HN 0.000 nan 8.310 nan 0.000 0.517