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 3gr9_1_E DATA FIRST_RESID 5 DATA SEQUENCE PLASSTWDDL EYKAIQSVLD SKMFTMGEYV KQYETQFAKT FGSKYAVMVS DATA SEQUENCE SGSTANLLMI AALFFTKKPR LKKGDEIIVP AVSWSTTYYP LQQYGLRVKF DATA SEQUENCE VDIDINTLNI DIESLKEAVT DSTKAILTVN LLGNPNNFDE INKIIGGRDI DATA SEQUENCE ILLEDNCESM GATFNNKCAG TFGLMGTFSS FYNXHIATME GGCIVTDDEE DATA SEQUENCE IYHILLCIRA HGWTRNLPKK NKVTGVKSDD QFEESFKFVL PGYNVRPLEM DATA SEQUENCE SGAIGIEQLK KLPRFISVRR KNAEYFLDKF KDHPYLDVQQ ETGESSWFGF DATA SEQUENCE SFIIKKDSGV IRKQLVENLN SAGIECRPIV TGNFLKNTDV LKYFDYTVHN DATA SEQUENCE NVDNAEYLDK NGLFVGNHQI ELFDEIDYLR EVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.335 177.300 0.058 0.000 1.155 5 P CA 0.000 63.115 63.100 0.024 0.000 0.800 5 P CB 0.000 31.683 31.700 -0.029 0.000 0.726 6 L N 0.439 121.660 121.223 -0.003 0.000 2.046 6 L HA 0.254 4.594 4.340 0.001 0.000 0.208 6 L C 1.102 177.953 176.870 -0.033 0.000 1.077 6 L CA 2.583 57.377 54.840 -0.076 0.000 0.747 6 L CB -0.929 41.095 42.059 -0.058 0.000 0.896 6 L HN 0.786 nan 8.230 nan 0.000 0.432 7 A N -2.843 119.966 122.820 -0.018 0.000 2.532 7 A HA 0.795 5.116 4.320 0.001 0.000 0.290 7 A C -0.584 176.878 177.584 -0.202 0.000 1.143 7 A CA -0.397 51.589 52.037 -0.085 0.000 0.728 7 A CB 1.479 20.253 19.000 -0.376 0.000 1.317 7 A HN -0.016 nan 8.150 nan 0.000 0.414 8 S N -0.662 114.895 115.700 -0.239 0.000 2.618 8 S HA 0.625 5.096 4.470 0.001 0.000 0.277 8 S C -0.274 174.238 174.600 -0.147 0.000 1.138 8 S CA -0.289 57.748 58.200 -0.271 0.000 0.844 8 S CB 1.679 64.581 63.200 -0.498 0.000 1.127 8 S HN 1.312 nan 8.310 nan 0.000 0.474 9 S N 1.057 116.695 115.700 -0.104 0.000 2.516 9 S HA 0.204 4.675 4.470 0.001 0.000 0.282 9 S C 1.105 175.689 174.600 -0.027 0.000 1.286 9 S CA 0.151 58.312 58.200 -0.065 0.000 1.066 9 S CB 0.041 63.221 63.200 -0.032 0.000 0.884 9 S HN 0.806 nan 8.310 nan 0.000 0.491 10 T N 2.129 116.712 114.554 0.047 0.000 3.022 10 T HA 0.216 4.567 4.350 0.001 0.000 0.250 10 T C 0.239 175.224 174.700 0.476 0.000 1.060 10 T CA -0.430 61.787 62.100 0.196 0.000 1.013 10 T CB -0.126 68.948 68.868 0.343 0.000 0.982 10 T HN 0.560 nan 8.240 nan 0.000 0.508 11 W N 3.653 125.017 121.300 0.107 0.000 2.283 11 W HA 0.605 5.266 4.660 0.001 0.000 0.341 11 W C 0.227 176.832 176.519 0.143 0.000 1.206 11 W CA -1.463 55.941 57.345 0.100 0.000 1.294 11 W CB 0.540 30.001 29.460 0.001 0.000 1.154 11 W HN 0.284 nan 8.180 nan 0.000 0.613 12 D N -1.122 119.501 120.400 0.372 0.000 2.958 12 D HA 0.130 4.771 4.640 0.001 0.000 0.306 12 D C -0.242 176.239 176.300 0.303 0.000 1.226 12 D CA -0.441 53.728 54.000 0.282 0.000 1.032 12 D CB 0.335 41.246 40.800 0.186 0.000 1.400 12 D HN 0.129 nan 8.370 nan 0.000 0.587 13 D N -0.968 119.556 120.400 0.206 0.000 2.363 13 D HA 0.145 4.785 4.640 0.001 0.000 0.226 13 D C 1.498 177.869 176.300 0.119 0.000 1.020 13 D CA 0.290 54.412 54.000 0.203 0.000 0.892 13 D CB 0.067 40.938 40.800 0.118 0.000 0.900 13 D HN 0.254 nan 8.370 nan 0.000 0.531 14 L N -0.035 121.219 121.223 0.051 0.000 2.109 14 L HA -0.092 4.249 4.340 0.001 0.000 0.207 14 L C 1.957 178.748 176.870 -0.132 0.000 1.086 14 L CA 1.023 55.845 54.840 -0.030 0.000 0.760 14 L CB -0.125 41.908 42.059 -0.042 0.000 0.910 14 L HN -0.017 nan 8.230 nan 0.000 0.437 15 E N -0.426 119.634 120.200 -0.233 0.000 2.046 15 E HA -0.185 4.166 4.350 0.001 0.000 0.190 15 E C 1.986 178.304 176.600 -0.470 0.000 0.982 15 E CA 1.256 57.310 56.400 -0.578 0.000 0.800 15 E CB -0.319 28.701 29.700 -1.134 0.000 0.756 15 E HN 0.332 nan 8.360 nan 0.000 0.449 16 Y N 0.888 121.078 120.300 -0.182 0.000 2.315 16 Y HA -0.180 4.371 4.550 0.001 0.000 0.288 16 Y C 2.067 177.913 175.900 -0.090 0.000 1.154 16 Y CA 1.246 59.299 58.100 -0.078 0.000 1.229 16 Y CB -0.073 38.397 38.460 0.015 0.000 0.980 16 Y HN -0.049 nan 8.280 nan 0.000 0.540 17 K N -0.328 120.088 120.400 0.027 0.000 2.007 17 K HA -0.102 4.218 4.320 0.001 0.000 0.206 17 K C 2.442 178.987 176.600 -0.091 0.000 1.047 17 K CA 1.000 57.279 56.287 -0.013 0.000 0.937 17 K CB -0.409 32.083 32.500 -0.013 0.000 0.718 17 K HN 0.214 nan 8.250 nan 0.000 0.438 18 A N 1.483 124.193 122.820 -0.184 0.000 1.917 18 A HA -0.217 4.104 4.320 0.001 0.000 0.219 18 A C 2.093 179.508 177.584 -0.283 0.000 1.182 18 A CA 1.570 53.431 52.037 -0.295 0.000 0.633 18 A CB -0.799 17.968 19.000 -0.389 0.000 0.819 18 A HN 0.246 nan 8.150 nan 0.000 0.448 19 I N -1.092 119.339 120.570 -0.231 0.000 2.179 19 I HA -0.312 3.858 4.170 0.001 0.000 0.242 19 I C 2.801 178.894 176.117 -0.040 0.000 1.088 19 I CA 1.986 63.204 61.300 -0.136 0.000 1.357 19 I CB -0.510 37.425 38.000 -0.109 0.000 1.051 19 I HN 0.472 nan 8.210 nan 0.000 0.409 20 Q N 1.596 121.387 119.800 -0.014 0.000 1.985 20 Q HA -0.257 4.084 4.340 0.001 0.000 0.207 20 Q C 2.302 178.313 176.000 0.018 0.000 0.996 20 Q CA 3.233 59.050 55.803 0.024 0.000 0.851 20 Q CB -0.446 28.311 28.738 0.031 0.000 0.921 20 Q HN 0.587 nan 8.270 nan 0.000 0.418 21 S N -1.130 114.561 115.700 -0.016 0.000 2.400 21 S HA -0.214 4.256 4.470 0.001 0.000 0.234 21 S C 1.989 176.615 174.600 0.043 0.000 1.049 21 S CA 1.666 59.873 58.200 0.011 0.000 1.039 21 S CB -1.026 62.176 63.200 0.003 0.000 0.856 21 S HN 0.245 nan 8.310 nan 0.000 0.465 22 V N 1.546 121.458 119.914 -0.003 0.000 2.453 22 V HA 0.006 4.127 4.120 0.001 0.000 0.247 22 V C 2.472 178.615 176.094 0.081 0.000 1.048 22 V CA 1.455 63.785 62.300 0.051 0.000 1.049 22 V CB -0.710 31.135 31.823 0.037 0.000 0.672 22 V HN 0.423 nan 8.190 nan 0.000 0.457 23 L N -0.291 121.032 121.223 0.166 0.000 2.141 23 L HA -0.164 4.176 4.340 0.001 0.000 0.209 23 L C 2.278 179.236 176.870 0.146 0.000 1.094 23 L CA 1.439 56.455 54.840 0.294 0.000 0.763 23 L CB -0.556 41.637 42.059 0.223 0.000 0.908 23 L HN 0.330 nan 8.230 nan 0.000 0.437 24 D N -0.778 119.667 120.400 0.075 0.000 2.144 24 D HA -0.147 4.494 4.640 0.001 0.000 0.200 24 D C 2.394 178.693 176.300 -0.003 0.000 0.978 24 D CA 1.659 55.684 54.000 0.041 0.000 0.833 24 D CB -0.070 40.754 40.800 0.039 0.000 0.961 24 D HN 0.365 nan 8.370 nan 0.000 0.470 25 S N 0.174 115.856 115.700 -0.030 0.000 2.402 25 S HA -0.129 4.341 4.470 0.001 0.000 0.229 25 S C 1.100 175.594 174.600 -0.178 0.000 1.021 25 S CA 1.025 59.179 58.200 -0.076 0.000 0.974 25 S CB -0.023 63.145 63.200 -0.053 0.000 0.800 25 S HN 0.200 nan 8.310 nan 0.000 0.484 26 K N -0.344 119.864 120.400 -0.319 0.000 3.467 26 K HA -0.083 4.238 4.320 0.001 0.000 0.309 26 K C -0.805 175.220 176.600 -0.958 0.000 1.350 26 K CA 1.187 57.160 56.287 -0.524 0.000 0.934 26 K CB -1.425 30.988 32.500 -0.145 0.000 1.312 26 K HN 0.447 nan 8.250 nan 0.000 0.461 27 M N 0.264 119.348 119.600 -0.859 0.000 2.167 27 M HA 0.356 4.836 4.480 0.001 0.000 0.333 27 M C -0.059 175.867 176.300 -0.622 0.000 1.030 27 M CA -0.129 54.806 55.300 -0.609 0.000 0.963 27 M CB 0.314 32.776 32.600 -0.231 0.000 1.589 27 M HN -0.027 nan 8.290 nan 0.000 0.431 28 F N -0.890 119.097 119.950 0.062 0.000 2.706 28 F HA 0.231 4.759 4.527 0.001 0.000 0.313 28 F C 0.946 176.788 175.800 0.069 0.000 1.096 28 F CA -0.288 57.749 58.000 0.061 0.000 1.219 28 F CB 0.277 39.306 39.000 0.048 0.000 1.051 28 F HN 0.367 nan 8.300 nan 0.000 0.568 29 T N 3.055 117.717 114.554 0.180 0.000 2.856 29 T HA 0.202 4.552 4.350 0.001 0.000 0.292 29 T C 0.225 175.004 174.700 0.131 0.000 0.980 29 T CA -0.541 61.653 62.100 0.157 0.000 1.091 29 T CB 0.830 69.778 68.868 0.134 0.000 0.936 29 T HN 0.179 nan 8.240 nan 0.000 0.503 30 M N 3.362 123.044 119.600 0.138 0.000 2.186 30 M HA -0.061 4.419 4.480 0.001 0.000 0.488 30 M C 0.610 176.974 176.300 0.106 0.000 1.332 30 M CA 1.188 56.564 55.300 0.127 0.000 0.684 30 M CB -0.537 32.143 32.600 0.134 0.000 1.962 30 M HN 0.938 nan 8.290 nan 0.000 0.552 31 G N 3.613 112.471 108.800 0.098 0.000 3.046 31 G HA2 0.137 4.098 3.960 0.001 0.000 0.137 31 G HA3 0.137 4.098 3.960 0.001 0.000 0.137 31 G C -0.036 174.883 174.900 0.032 0.000 1.207 31 G CA -0.203 44.931 45.100 0.056 0.000 1.218 31 G HN 0.591 nan 8.290 nan 0.000 0.625 32 E N -0.137 120.041 120.200 -0.037 0.000 2.072 32 E HA -0.035 4.315 4.350 0.001 0.000 0.191 32 E C 2.123 178.652 176.600 -0.119 0.000 0.985 32 E CA 1.188 57.516 56.400 -0.120 0.000 0.801 32 E CB -0.189 29.380 29.700 -0.218 0.000 0.750 32 E HN 0.464 nan 8.360 nan 0.000 0.452 33 Y N 0.617 120.938 120.300 0.034 0.000 2.163 33 Y HA -0.157 4.393 4.550 0.001 0.000 0.288 33 Y C 2.542 178.502 175.900 0.100 0.000 1.136 33 Y CA 0.596 58.724 58.100 0.046 0.000 1.147 33 Y CB -0.795 37.672 38.460 0.010 0.000 0.987 33 Y HN -0.163 nan 8.280 nan 0.000 0.509 34 V N 0.447 120.512 119.914 0.250 0.000 2.255 34 V HA -0.364 3.757 4.120 0.001 0.000 0.247 34 V C 2.455 178.675 176.094 0.210 0.000 1.051 34 V CA 2.392 64.830 62.300 0.230 0.000 1.018 34 V CB -0.529 31.395 31.823 0.169 0.000 0.641 34 V HN 0.376 nan 8.190 nan 0.000 0.445 35 K N -0.189 120.293 120.400 0.136 0.000 2.063 35 K HA -0.305 4.015 4.320 0.001 0.000 0.208 35 K C 2.231 178.897 176.600 0.110 0.000 1.048 35 K CA 2.249 58.600 56.287 0.108 0.000 0.928 35 K CB -0.181 32.357 32.500 0.064 0.000 0.713 35 K HN 0.630 nan 8.250 nan 0.000 0.442 36 Q N -0.449 119.417 119.800 0.109 0.000 2.079 36 Q HA -0.243 4.098 4.340 0.001 0.000 0.200 36 Q C 2.038 178.135 176.000 0.163 0.000 0.974 36 Q CA 1.620 57.486 55.803 0.106 0.000 0.840 36 Q CB -0.609 28.172 28.738 0.072 0.000 0.898 36 Q HN 0.451 nan 8.270 nan 0.000 0.430 37 Y N 1.656 122.017 120.300 0.102 0.000 2.114 37 Y HA -0.251 4.300 4.550 0.001 0.000 0.282 37 Y C 1.686 177.666 175.900 0.134 0.000 1.165 37 Y CA 2.409 60.578 58.100 0.115 0.000 1.148 37 Y CB -0.327 38.197 38.460 0.108 0.000 0.972 37 Y HN 0.327 nan 8.280 nan 0.000 0.504 38 E N -1.005 119.156 120.200 -0.066 0.000 2.097 38 E HA -0.220 4.131 4.350 0.001 0.000 0.196 38 E C 2.077 178.663 176.600 -0.023 0.000 1.000 38 E CA 1.934 58.262 56.400 -0.119 0.000 0.804 38 E CB -0.363 29.353 29.700 0.027 0.000 0.740 38 E HN 0.469 nan 8.360 nan 0.000 0.454 39 T N 0.880 115.446 114.554 0.020 0.000 2.746 39 T HA -0.152 4.198 4.350 0.001 0.000 0.267 39 T C 1.838 176.534 174.700 -0.006 0.000 1.039 39 T CA 1.077 63.188 62.100 0.018 0.000 1.142 39 T CB -0.097 68.787 68.868 0.027 0.000 0.866 39 T HN -0.008 nan 8.240 nan 0.000 0.444 40 Q N -0.067 119.729 119.800 -0.008 0.000 2.172 40 Q HA 0.134 4.474 4.340 0.001 0.000 0.200 40 Q C 1.812 177.766 176.000 -0.077 0.000 0.964 40 Q CA 0.921 56.701 55.803 -0.038 0.000 0.855 40 Q CB -0.626 28.113 28.738 0.002 0.000 0.918 40 Q HN 0.568 nan 8.270 nan 0.000 0.444 41 F N 0.293 120.094 119.950 -0.248 0.000 2.113 41 F HA -0.124 4.403 4.527 0.001 0.000 0.297 41 F C 1.961 177.726 175.800 -0.058 0.000 1.103 41 F CA 1.410 59.284 58.000 -0.210 0.000 1.248 41 F CB -0.231 38.531 39.000 -0.396 0.000 0.999 41 F HN 0.092 nan 8.300 nan 0.000 0.475 42 A N -0.170 122.762 122.820 0.186 0.000 1.969 42 A HA -0.147 4.174 4.320 0.001 0.000 0.218 42 A C 2.305 179.861 177.584 -0.046 0.000 1.169 42 A CA 1.274 53.362 52.037 0.087 0.000 0.635 42 A CB -0.581 18.419 19.000 -0.000 0.000 0.810 42 A HN 0.246 nan 8.150 nan 0.000 0.445 43 K N -0.365 119.979 120.400 -0.093 0.000 2.002 43 K HA -0.114 4.206 4.320 0.001 0.000 0.209 43 K C 2.133 178.584 176.600 -0.247 0.000 1.048 43 K CA 1.928 58.126 56.287 -0.148 0.000 0.930 43 K CB -0.788 31.635 32.500 -0.128 0.000 0.714 43 K HN 0.532 nan 8.250 nan 0.000 0.438 44 T N 0.811 115.124 114.554 -0.402 0.000 2.653 44 T HA -0.184 4.167 4.350 0.001 0.000 0.268 44 T C 1.446 175.609 174.700 -0.896 0.000 1.035 44 T CA 1.819 63.435 62.100 -0.807 0.000 1.154 44 T CB -0.321 67.695 68.868 -1.420 0.000 0.862 44 T HN 0.179 nan 8.240 nan 0.000 0.441 45 F N 0.581 120.323 119.950 -0.347 0.000 2.639 45 F HA 0.515 5.043 4.527 0.001 0.000 0.302 45 F C 1.617 177.298 175.800 -0.198 0.000 1.097 45 F CA -0.544 57.291 58.000 -0.274 0.000 1.294 45 F CB -0.322 38.476 39.000 -0.336 0.000 1.027 45 F HN 0.259 nan 8.300 nan 0.000 0.550 46 G N 1.488 110.246 108.800 -0.071 0.000 2.273 46 G HA2 -0.252 3.708 3.960 0.001 0.000 0.280 46 G HA3 -0.252 3.708 3.960 0.001 0.000 0.280 46 G C 0.128 174.969 174.900 -0.098 0.000 1.047 46 G CA 0.445 45.487 45.100 -0.096 0.000 0.869 46 G HN 0.560 nan 8.290 nan 0.000 0.502 47 S N -1.178 114.477 115.700 -0.075 0.000 2.509 47 S HA 0.601 5.072 4.470 0.001 0.000 0.297 47 S C 1.470 175.936 174.600 -0.223 0.000 1.118 47 S CA -0.009 58.131 58.200 -0.099 0.000 1.074 47 S CB 1.572 64.773 63.200 0.002 0.000 1.038 47 S HN 0.312 nan 8.310 nan 0.000 0.498 48 K N 1.784 121.968 120.400 -0.360 0.000 2.057 48 K HA -0.025 4.296 4.320 0.001 0.000 0.207 48 K C -0.457 175.543 176.600 -1.000 0.000 1.049 48 K CA 1.493 57.338 56.287 -0.738 0.000 0.931 48 K CB -0.056 31.865 32.500 -0.965 0.000 0.714 48 K HN 0.716 nan 8.250 nan 0.000 0.440 49 Y N -1.579 118.596 120.300 -0.209 0.000 2.605 49 Y HA 0.598 5.148 4.550 0.001 0.000 0.343 49 Y C -0.579 175.262 175.900 -0.097 0.000 1.036 49 Y CA -1.451 56.465 58.100 -0.307 0.000 1.065 49 Y CB 1.957 39.976 38.460 -0.735 0.000 1.288 49 Y HN -0.158 nan 8.280 nan 0.000 0.481 50 A N 0.525 123.426 122.820 0.134 0.000 2.520 50 A HA 0.823 5.144 4.320 0.001 0.000 0.298 50 A C -2.101 175.543 177.584 0.100 0.000 1.051 50 A CA -0.718 51.365 52.037 0.077 0.000 0.690 50 A CB 1.406 20.392 19.000 -0.023 0.000 1.281 50 A HN 0.496 nan 8.150 nan 0.000 0.402 51 V N 3.265 123.201 119.914 0.035 0.000 2.482 51 V HA 0.448 4.569 4.120 0.001 0.000 0.295 51 V C -0.032 176.042 176.094 -0.034 0.000 1.026 51 V CA -0.311 62.022 62.300 0.055 0.000 0.856 51 V CB 1.614 33.496 31.823 0.098 0.000 1.001 51 V HN 0.995 nan 8.190 nan 0.000 0.424 52 M N 6.573 126.165 119.600 -0.015 0.000 2.249 52 M HA 0.705 5.186 4.480 0.001 0.000 0.351 52 M C -0.569 175.751 176.300 0.032 0.000 1.180 52 M CA -0.071 55.229 55.300 0.000 0.000 1.127 52 M CB 1.398 34.068 32.600 0.117 0.000 1.546 52 M HN 0.674 nan 8.290 nan 0.000 0.461 53 V N 1.446 121.377 119.914 0.027 0.000 3.156 53 V HA 0.591 4.712 4.120 0.001 0.000 0.311 53 V C 0.610 176.726 176.094 0.036 0.000 1.208 53 V CA 0.057 62.372 62.300 0.024 0.000 1.063 53 V CB 1.131 32.956 31.823 0.003 0.000 1.098 53 V HN 0.973 nan 8.190 nan 0.000 0.452 54 S N 0.162 115.877 115.700 0.025 0.000 2.447 54 S HA 0.113 4.583 4.470 0.001 0.000 0.233 54 S C 0.815 175.447 174.600 0.053 0.000 1.006 54 S CA 0.836 59.058 58.200 0.037 0.000 0.957 54 S CB -0.740 62.472 63.200 0.021 0.000 0.773 54 S HN 2.273 nan 8.310 nan 0.000 0.507 55 S N -2.150 113.573 115.700 0.038 0.000 2.636 55 S HA 0.646 5.117 4.470 0.001 0.000 0.268 55 S C 0.804 175.417 174.600 0.021 0.000 1.159 55 S CA -0.414 57.814 58.200 0.047 0.000 0.815 55 S CB 0.658 63.874 63.200 0.028 0.000 1.130 55 S HN 0.297 nan 8.310 nan 0.000 0.471 56 G N 0.733 109.538 108.800 0.007 0.000 2.448 56 G HA2 0.031 3.992 3.960 0.001 0.000 0.218 56 G HA3 0.031 3.992 3.960 0.001 0.000 0.218 56 G C 1.111 175.979 174.900 -0.053 0.000 1.135 56 G CA 0.978 46.064 45.100 -0.023 0.000 0.784 56 G HN 0.714 nan 8.290 nan 0.000 0.543 57 S N 0.361 116.030 115.700 -0.051 0.000 2.414 57 S HA -0.087 4.384 4.470 0.001 0.000 0.227 57 S C 2.683 177.257 174.600 -0.043 0.000 1.022 57 S CA 1.615 59.796 58.200 -0.031 0.000 0.958 57 S CB -0.248 62.957 63.200 0.007 0.000 0.797 57 S HN 0.669 nan 8.310 nan 0.000 0.493 58 T N 0.597 115.121 114.554 -0.050 0.000 2.951 58 T HA 0.193 4.544 4.350 0.001 0.000 0.268 58 T C 1.867 176.523 174.700 -0.073 0.000 1.073 58 T CA 0.852 62.901 62.100 -0.087 0.000 1.134 58 T CB -0.324 68.492 68.868 -0.087 0.000 0.884 58 T HN 0.291 nan 8.240 nan 0.000 0.479 59 A N 2.539 125.334 122.820 -0.042 0.000 1.873 59 A HA -0.054 4.267 4.320 0.001 0.000 0.215 59 A C 2.393 179.949 177.584 -0.046 0.000 1.186 59 A CA 1.431 53.451 52.037 -0.028 0.000 0.616 59 A CB -0.830 18.167 19.000 -0.006 0.000 0.823 59 A HN 0.454 nan 8.150 nan 0.000 0.442 60 N N -0.074 118.589 118.700 -0.061 0.000 2.069 60 N HA -0.161 4.580 4.740 0.001 0.000 0.191 60 N C 1.592 177.057 175.510 -0.076 0.000 1.031 60 N CA 1.528 54.533 53.050 -0.075 0.000 0.852 60 N CB -0.633 37.804 38.487 -0.083 0.000 1.018 60 N HN 0.397 nan 8.380 nan 0.000 0.423 61 L N 0.479 121.655 121.223 -0.078 0.000 2.013 61 L HA -0.120 4.221 4.340 0.001 0.000 0.212 61 L C 1.823 178.631 176.870 -0.104 0.000 1.073 61 L CA 1.483 56.267 54.840 -0.093 0.000 0.753 61 L CB -0.724 41.233 42.059 -0.170 0.000 0.890 61 L HN 0.067 nan 8.230 nan 0.000 0.432 62 L N -1.190 119.990 121.223 -0.070 0.000 2.056 62 L HA -0.174 4.166 4.340 0.001 0.000 0.207 62 L C 2.569 179.426 176.870 -0.021 0.000 1.078 62 L CA 2.169 57.007 54.840 -0.004 0.000 0.749 62 L CB -0.912 41.158 42.059 0.019 0.000 0.901 62 L HN 0.444 nan 8.230 nan 0.000 0.433 63 M N -1.183 118.395 119.600 -0.037 0.000 2.106 63 M HA -0.272 4.209 4.480 0.001 0.000 0.259 63 M C 1.952 178.213 176.300 -0.066 0.000 1.068 63 M CA 1.909 57.189 55.300 -0.034 0.000 1.100 63 M CB -0.044 32.529 32.600 -0.046 0.000 1.351 63 M HN 0.125 nan 8.290 nan 0.000 0.404 64 I N 0.667 121.161 120.570 -0.127 0.000 2.286 64 I HA -0.128 4.043 4.170 0.001 0.000 0.245 64 I C 2.783 178.713 176.117 -0.312 0.000 1.104 64 I CA 1.452 62.638 61.300 -0.190 0.000 1.397 64 I CB -2.103 35.749 38.000 -0.246 0.000 1.072 64 I HN 0.396 nan 8.210 nan 0.000 0.417 65 A N 1.116 123.638 122.820 -0.498 0.000 1.933 65 A HA -0.140 4.181 4.320 0.001 0.000 0.218 65 A C 2.583 180.079 177.584 -0.146 0.000 1.175 65 A CA 1.983 53.696 52.037 -0.541 0.000 0.628 65 A CB -0.815 18.167 19.000 -0.031 0.000 0.814 65 A HN 0.405 nan 8.150 nan 0.000 0.444 66 A N -0.069 122.767 122.820 0.027 0.000 1.948 66 A HA -0.146 4.175 4.320 0.001 0.000 0.220 66 A C 2.078 179.686 177.584 0.040 0.000 1.177 66 A CA 1.687 53.795 52.037 0.120 0.000 0.636 66 A CB -0.677 18.378 19.000 0.091 0.000 0.815 66 A HN 0.521 nan 8.150 nan 0.000 0.449 67 L N -2.467 118.738 121.223 -0.030 0.000 2.362 67 L HA -0.084 4.257 4.340 0.001 0.000 0.219 67 L C 2.098 178.820 176.870 -0.248 0.000 1.134 67 L CA 0.686 55.459 54.840 -0.112 0.000 0.807 67 L CB -0.380 41.595 42.059 -0.140 0.000 0.927 67 L HN 0.355 nan 8.230 nan 0.000 0.447 68 F N -1.287 118.427 119.950 -0.394 0.000 2.512 68 F HA -0.006 4.522 4.527 0.001 0.000 0.296 68 F C 1.630 177.104 175.800 -0.544 0.000 1.110 68 F CA 0.749 58.432 58.000 -0.528 0.000 1.446 68 F CB 0.004 38.561 39.000 -0.739 0.000 1.092 68 F HN -0.042 nan 8.300 nan 0.000 0.554 69 F N -0.332 119.722 119.950 0.173 0.000 2.727 69 F HA 0.123 4.650 4.527 0.001 0.000 0.302 69 F C 1.300 177.136 175.800 0.059 0.000 1.097 69 F CA -0.571 57.494 58.000 0.109 0.000 1.330 69 F CB -1.741 37.321 39.000 0.103 0.000 1.084 69 F HN -0.291 nan 8.300 nan 0.000 0.578 70 T N -1.978 112.653 114.554 0.129 0.000 2.932 70 T HA 0.040 4.391 4.350 0.001 0.000 0.312 70 T C 1.373 176.121 174.700 0.080 0.000 1.071 70 T CA -0.554 61.597 62.100 0.086 0.000 1.128 70 T CB 1.284 70.169 68.868 0.028 0.000 0.984 70 T HN -0.141 nan 8.240 nan 0.000 0.549 71 K N 1.020 121.461 120.400 0.069 0.000 2.059 71 K HA -0.060 4.261 4.320 0.001 0.000 0.212 71 K C 0.716 177.341 176.600 0.042 0.000 1.050 71 K CA 1.621 57.943 56.287 0.058 0.000 0.927 71 K CB -0.181 32.346 32.500 0.046 0.000 0.714 71 K HN 0.605 nan 8.250 nan 0.000 0.447 72 K N 0.685 121.099 120.400 0.025 0.000 2.265 72 K HA 0.256 4.576 4.320 0.001 0.000 0.267 72 K C -2.625 173.969 176.600 -0.010 0.000 0.994 72 K CA -2.123 54.168 56.287 0.007 0.000 0.860 72 K CB 1.746 34.246 32.500 0.000 0.000 1.099 72 K HN -0.141 nan 8.250 nan 0.000 0.448 73 P HA 0.215 nan 4.420 nan 0.000 0.287 73 P C -0.053 177.166 177.300 -0.135 0.000 1.294 73 P CA -0.403 62.650 63.100 -0.078 0.000 0.776 73 P CB 1.009 32.659 31.700 -0.084 0.000 0.889 74 R N 2.380 122.785 120.500 -0.159 0.000 2.075 74 R HA 0.047 4.388 4.340 0.001 0.000 0.232 74 R C 0.538 176.678 176.300 -0.266 0.000 1.126 74 R CA 0.980 56.977 56.100 -0.171 0.000 0.963 74 R CB -0.389 29.826 30.300 -0.143 0.000 0.858 74 R HN 0.423 nan 8.270 nan 0.000 0.435 75 L N 0.336 121.268 121.223 -0.486 0.000 2.333 75 L HA 0.435 4.776 4.340 0.001 0.000 0.263 75 L C -0.744 175.570 176.870 -0.926 0.000 1.014 75 L CA -0.972 53.471 54.840 -0.662 0.000 0.820 75 L CB 2.370 43.977 42.059 -0.753 0.000 1.352 75 L HN -0.085 nan 8.230 nan 0.000 0.421 76 K N 0.900 120.970 120.400 -0.550 0.000 2.482 76 K HA 0.373 4.694 4.320 0.001 0.000 0.257 76 K C -1.317 175.342 176.600 0.099 0.000 0.969 76 K CA -1.139 55.023 56.287 -0.208 0.000 0.842 76 K CB 2.313 34.766 32.500 -0.078 0.000 1.359 76 K HN 0.410 nan 8.250 nan 0.000 0.441 77 K N 0.563 121.154 120.400 0.320 0.000 2.489 77 K HA 0.065 4.385 4.320 0.001 0.000 0.278 77 K C 0.485 177.172 176.600 0.144 0.000 1.000 77 K CA 1.330 57.782 56.287 0.276 0.000 1.012 77 K CB 0.407 33.022 32.500 0.191 0.000 0.903 77 K HN 0.832 nan 8.250 nan 0.000 0.485 78 G N 2.333 111.213 108.800 0.134 0.000 2.284 78 G HA2 -0.214 3.747 3.960 0.001 0.000 0.216 78 G HA3 -0.214 3.747 3.960 0.001 0.000 0.216 78 G C -0.395 174.548 174.900 0.072 0.000 1.009 78 G CA 0.086 45.239 45.100 0.089 0.000 0.625 78 G HN 0.737 nan 8.290 nan 0.000 0.501 79 D N 1.539 121.975 120.400 0.059 0.000 2.478 79 D HA 0.367 5.007 4.640 0.001 0.000 0.234 79 D C 0.715 177.039 176.300 0.040 0.000 1.154 79 D CA 0.716 54.730 54.000 0.023 0.000 0.874 79 D CB 0.740 41.524 40.800 -0.027 0.000 1.198 79 D HN 0.698 nan 8.370 nan 0.000 0.455 80 E N 1.551 121.763 120.200 0.020 0.000 2.197 80 E HA 0.450 4.801 4.350 0.001 0.000 0.281 80 E C -0.994 175.608 176.600 0.002 0.000 0.995 80 E CA -0.651 55.762 56.400 0.022 0.000 0.808 80 E CB 0.924 30.633 29.700 0.014 0.000 1.093 80 E HN 0.450 nan 8.360 nan 0.000 0.394 81 I N 4.256 124.826 120.570 0.001 0.000 2.608 81 I HA 0.391 4.562 4.170 0.001 0.000 0.295 81 I C -1.562 174.520 176.117 -0.059 0.000 1.049 81 I CA -1.190 60.096 61.300 -0.025 0.000 1.063 81 I CB 1.377 39.372 38.000 -0.008 0.000 1.248 81 I HN 0.588 nan 8.210 nan 0.000 0.424 82 I N 7.415 127.941 120.570 -0.073 0.000 2.412 82 I HA 0.547 4.718 4.170 0.001 0.000 0.296 82 I C -0.377 175.673 176.117 -0.112 0.000 0.987 82 I CA -0.247 60.995 61.300 -0.096 0.000 1.180 82 I CB 1.765 39.715 38.000 -0.084 0.000 1.340 82 I HN 0.406 nan 8.210 nan 0.000 0.455 83 V N 4.363 124.196 119.914 -0.135 0.000 3.181 83 V HA 0.788 4.908 4.120 0.001 0.000 0.308 83 V C -2.881 173.213 176.094 -0.000 0.000 1.214 83 V CA -2.045 60.191 62.300 -0.106 0.000 1.053 83 V CB 1.976 33.711 31.823 -0.145 0.000 1.069 83 V HN 0.530 nan 8.190 nan 0.000 0.441 84 P HA 0.423 nan 4.420 nan 0.000 0.282 84 P C 0.095 177.569 177.300 0.290 0.000 1.259 84 P CA -0.234 62.930 63.100 0.108 0.000 0.826 84 P CB 2.012 33.723 31.700 0.018 0.000 1.064 85 A N 1.716 124.700 122.820 0.274 0.000 2.238 85 A HA 0.212 4.533 4.320 0.001 0.000 0.208 85 A C 0.542 178.264 177.584 0.229 0.000 1.177 85 A CA 0.542 52.753 52.037 0.290 0.000 0.804 85 A CB -0.360 18.739 19.000 0.164 0.000 0.823 85 A HN 0.370 nan 8.150 nan 0.000 0.482 86 V N -0.004 120.029 119.914 0.198 0.000 2.447 86 V HA 0.680 4.801 4.120 0.001 0.000 0.292 86 V C -0.301 175.861 176.094 0.113 0.000 1.021 86 V CA -0.040 62.351 62.300 0.151 0.000 0.850 86 V CB 0.910 32.784 31.823 0.085 0.000 1.005 86 V HN 0.318 nan 8.190 nan 0.000 0.426 87 S N 3.685 119.470 115.700 0.141 0.000 2.656 87 S HA 0.339 4.809 4.470 0.001 0.000 0.265 87 S C -1.763 172.883 174.600 0.077 0.000 1.110 87 S CA -0.642 57.568 58.200 0.016 0.000 0.821 87 S CB 0.965 64.046 63.200 -0.198 0.000 1.099 87 S HN 0.777 nan 8.310 nan 0.000 0.471 88 W N 2.561 123.774 121.300 -0.144 0.000 2.148 88 W HA 0.147 4.807 4.660 0.001 0.000 0.347 88 W C 1.618 178.055 176.519 -0.136 0.000 1.288 88 W CA 0.945 58.226 57.345 -0.107 0.000 1.252 88 W CB 0.744 30.103 29.460 -0.168 0.000 1.156 88 W HN 1.004 nan 8.180 nan 0.000 0.580 89 S N 0.784 115.774 115.700 -1.182 0.000 2.370 89 S HA -0.275 4.196 4.470 0.001 0.000 0.226 89 S C 1.592 175.692 174.600 -0.834 0.000 1.033 89 S CA 2.090 59.860 58.200 -0.716 0.000 1.011 89 S CB -1.095 61.664 63.200 -0.734 0.000 0.852 89 S HN 0.631 nan 8.310 nan 0.000 0.457 90 T N -2.135 112.154 114.554 -0.442 0.000 3.194 90 T HA 0.149 4.500 4.350 0.001 0.000 0.251 90 T C 1.331 175.889 174.700 -0.238 0.000 1.132 90 T CA 0.823 62.742 62.100 -0.302 0.000 1.028 90 T CB -0.653 68.241 68.868 0.043 0.000 0.976 90 T HN 0.365 nan 8.240 nan 0.000 0.535 91 T N 0.922 115.243 114.554 -0.388 0.000 3.023 91 T HA 0.093 4.443 4.350 0.001 0.000 0.266 91 T C 0.806 175.146 174.700 -0.600 0.000 1.093 91 T CA 0.863 62.641 62.100 -0.537 0.000 1.129 91 T CB -0.266 68.144 68.868 -0.765 0.000 0.899 91 T HN 0.639 nan 8.240 nan 0.000 0.491 92 Y N -1.074 119.056 120.300 -0.284 0.000 2.396 92 Y HA 0.186 4.737 4.550 0.001 0.000 0.292 92 Y C 2.111 178.196 175.900 0.309 0.000 1.128 92 Y CA -0.292 57.776 58.100 -0.053 0.000 1.194 92 Y CB -0.595 37.736 38.460 -0.215 0.000 1.124 92 Y HN 0.073 nan 8.280 nan 0.000 0.543 93 Y N 0.144 120.655 120.300 0.353 0.000 2.096 93 Y HA -0.202 4.349 4.550 0.001 0.000 0.278 93 Y C -0.571 175.366 175.900 0.062 0.000 1.192 93 Y CA 0.641 58.852 58.100 0.185 0.000 1.143 93 Y CB -2.522 36.008 38.460 0.117 0.000 0.963 93 Y HN 0.158 nan 8.280 nan 0.000 0.505 94 P HA -0.169 nan 4.420 nan 0.000 0.216 94 P C 1.791 179.219 177.300 0.213 0.000 1.150 94 P CA 1.722 64.936 63.100 0.190 0.000 0.843 94 P CB -0.212 31.535 31.700 0.078 0.000 0.787 95 L N -0.967 120.366 121.223 0.183 0.000 1.976 95 L HA -0.206 4.135 4.340 0.001 0.000 0.209 95 L C 2.732 179.682 176.870 0.133 0.000 1.071 95 L CA 1.578 56.531 54.840 0.189 0.000 0.746 95 L CB -1.594 40.601 42.059 0.228 0.000 0.890 95 L HN -0.002 nan 8.230 nan 0.000 0.432 96 Q N 0.767 120.563 119.800 -0.007 0.000 2.112 96 Q HA -0.277 4.064 4.340 0.001 0.000 0.206 96 Q C 2.170 178.051 176.000 -0.199 0.000 0.987 96 Q CA 2.055 57.638 55.803 -0.367 0.000 0.858 96 Q CB -0.131 27.926 28.738 -1.135 0.000 0.905 96 Q HN 0.577 nan 8.270 nan 0.000 0.420 97 Q N -1.328 118.416 119.800 -0.093 0.000 2.291 97 Q HA -0.114 4.226 4.340 0.001 0.000 0.205 97 Q C 0.628 176.451 176.000 -0.295 0.000 0.970 97 Q CA 0.913 56.631 55.803 -0.141 0.000 0.876 97 Q CB 0.123 28.827 28.738 -0.057 0.000 0.935 97 Q HN 0.373 nan 8.270 nan 0.000 0.455 98 Y N -0.823 119.382 120.300 -0.158 0.000 2.571 98 Y HA 0.279 4.830 4.550 0.001 0.000 0.275 98 Y C 1.163 176.976 175.900 -0.145 0.000 1.179 98 Y CA 0.024 57.943 58.100 -0.302 0.000 1.242 98 Y CB 0.568 38.706 38.460 -0.538 0.000 1.126 98 Y HN 0.092 nan 8.280 nan 0.000 0.524 99 G N 1.067 109.852 108.800 -0.025 0.000 2.283 99 G HA2 -0.311 3.649 3.960 0.001 0.000 0.280 99 G HA3 -0.311 3.649 3.960 0.001 0.000 0.280 99 G C -0.026 174.954 174.900 0.132 0.000 1.029 99 G CA 0.114 45.234 45.100 0.033 0.000 0.840 99 G HN 0.323 nan 8.290 nan 0.000 0.505 100 L N -1.113 120.212 121.223 0.171 0.000 2.421 100 L HA 0.561 4.901 4.340 0.001 0.000 0.263 100 L C 1.185 178.155 176.870 0.166 0.000 1.122 100 L CA -1.008 53.947 54.840 0.193 0.000 0.804 100 L CB 1.030 43.215 42.059 0.211 0.000 1.150 100 L HN 0.264 nan 8.230 nan 0.000 0.457 101 R N 1.506 122.090 120.500 0.139 0.000 2.204 101 R HA 0.387 4.728 4.340 0.001 0.000 0.341 101 R C -1.418 174.952 176.300 0.117 0.000 1.035 101 R CA -0.453 55.731 56.100 0.140 0.000 0.887 101 R CB 0.666 31.030 30.300 0.108 0.000 1.114 101 R HN 0.384 nan 8.270 nan 0.000 0.473 102 V N 5.573 125.584 119.914 0.162 0.000 2.461 102 V HA 0.174 4.295 4.120 0.001 0.000 0.275 102 V C 0.137 176.218 176.094 -0.021 0.000 1.047 102 V CA -0.124 62.194 62.300 0.029 0.000 0.955 102 V CB 1.167 32.995 31.823 0.009 0.000 0.988 102 V HN 0.671 nan 8.190 nan 0.000 0.471 103 K N 5.751 126.069 120.400 -0.136 0.000 2.483 103 K HA 0.451 4.772 4.320 0.001 0.000 0.256 103 K C -1.078 175.462 176.600 -0.100 0.000 0.961 103 K CA -0.534 55.733 56.287 -0.034 0.000 0.873 103 K CB 0.780 33.288 32.500 0.014 0.000 1.107 103 K HN 0.405 nan 8.250 nan 0.000 0.432 104 F N 2.242 122.249 119.950 0.096 0.000 2.410 104 F HA 0.290 4.817 4.527 0.001 0.000 0.334 104 F C 0.429 176.280 175.800 0.086 0.000 1.134 104 F CA -0.327 57.725 58.000 0.088 0.000 1.227 104 F CB 1.114 40.165 39.000 0.084 0.000 1.194 104 F HN 0.050 nan 8.300 nan 0.000 0.571 105 V N 1.485 121.565 119.914 0.276 0.000 2.760 105 V HA 0.197 4.318 4.120 0.001 0.000 0.309 105 V C -0.697 175.489 176.094 0.153 0.000 1.077 105 V CA -1.037 61.373 62.300 0.183 0.000 0.910 105 V CB 2.060 33.934 31.823 0.084 0.000 1.008 105 V HN 0.613 nan 8.190 nan 0.000 0.424 106 D N 2.544 123.019 120.400 0.126 0.000 2.372 106 D HA 0.332 4.972 4.640 0.001 0.000 0.243 106 D C -0.021 176.314 176.300 0.059 0.000 1.121 106 D CA 0.034 54.087 54.000 0.087 0.000 0.898 106 D CB 1.265 42.106 40.800 0.069 0.000 1.202 106 D HN 0.522 nan 8.370 nan 0.000 0.428 107 I N -0.543 120.056 120.570 0.049 0.000 2.797 107 I HA 0.331 4.502 4.170 0.001 0.000 0.310 107 I C 0.335 176.462 176.117 0.016 0.000 0.990 107 I CA -0.800 60.514 61.300 0.024 0.000 1.228 107 I CB 0.828 38.845 38.000 0.028 0.000 1.406 107 I HN 0.071 nan 8.210 nan 0.000 0.534 108 D N 2.909 123.306 120.400 -0.004 0.000 2.312 108 D HA 0.090 4.731 4.640 0.001 0.000 0.252 108 D C 0.652 176.959 176.300 0.012 0.000 1.150 108 D CA -0.167 53.831 54.000 -0.003 0.000 0.870 108 D CB 1.386 42.172 40.800 -0.022 0.000 1.153 108 D HN 0.697 nan 8.370 nan 0.000 0.457 109 I N 4.321 124.903 120.570 0.020 0.000 2.567 109 I HA -0.212 3.959 4.170 0.001 0.000 0.257 109 I C 1.729 177.874 176.117 0.048 0.000 1.184 109 I CA 0.889 62.212 61.300 0.039 0.000 1.451 109 I CB -0.091 37.922 38.000 0.021 0.000 1.089 109 I HN 0.418 nan 8.210 nan 0.000 0.441 110 N N -0.722 117.998 118.700 0.033 0.000 2.290 110 N HA -0.064 4.676 4.740 0.001 0.000 0.179 110 N C 1.774 177.311 175.510 0.046 0.000 1.016 110 N CA 1.875 54.954 53.050 0.049 0.000 0.871 110 N CB -0.118 38.393 38.487 0.041 0.000 0.987 110 N HN 0.482 nan 8.380 nan 0.000 0.431 111 T N -1.679 112.884 114.554 0.014 0.000 3.040 111 T HA 0.267 4.618 4.350 0.001 0.000 0.252 111 T C 1.249 175.933 174.700 -0.027 0.000 1.064 111 T CA 0.047 62.139 62.100 -0.014 0.000 1.110 111 T CB 0.332 69.171 68.868 -0.048 0.000 0.921 111 T HN 0.174 nan 8.240 nan 0.000 0.480 112 L N -0.723 120.494 121.223 -0.011 0.000 5.044 112 L HA -0.157 4.184 4.340 0.001 0.000 0.412 112 L C -0.244 176.604 176.870 -0.037 0.000 0.971 112 L CA 0.387 55.221 54.840 -0.009 0.000 1.411 112 L CB -2.001 40.055 42.059 -0.005 0.000 1.884 112 L HN 0.366 nan 8.230 nan 0.000 0.631 113 N N 0.412 119.071 118.700 -0.069 0.000 2.476 113 N HA 0.475 5.215 4.740 0.001 0.000 0.276 113 N C 0.077 175.535 175.510 -0.088 0.000 1.204 113 N CA -0.529 52.459 53.050 -0.103 0.000 0.974 113 N CB 1.390 39.778 38.487 -0.165 0.000 1.204 113 N HN 0.122 nan 8.380 nan 0.000 0.543 114 I N 0.516 121.024 120.570 -0.103 0.000 2.993 114 I HA -0.227 3.943 4.170 0.001 0.000 0.301 114 I C 0.334 176.404 176.117 -0.078 0.000 1.229 114 I CA 0.472 61.726 61.300 -0.077 0.000 1.435 114 I CB 0.332 38.272 38.000 -0.099 0.000 1.328 114 I HN 0.455 nan 8.210 nan 0.000 0.584 115 D N 6.992 127.368 120.400 -0.038 0.000 2.336 115 D HA 0.109 4.749 4.640 0.001 0.000 0.249 115 D C 1.122 177.394 176.300 -0.045 0.000 1.213 115 D CA -0.281 53.700 54.000 -0.031 0.000 0.870 115 D CB 0.696 41.499 40.800 0.005 0.000 1.076 115 D HN 0.303 nan 8.370 nan 0.000 0.483 116 I N 3.069 123.599 120.570 -0.066 0.000 2.045 116 I HA -0.204 3.966 4.170 0.001 0.000 0.233 116 I C 2.105 178.193 176.117 -0.047 0.000 1.048 116 I CA 1.156 62.412 61.300 -0.074 0.000 1.313 116 I CB -0.862 37.086 38.000 -0.086 0.000 1.043 116 I HN 0.579 nan 8.210 nan 0.000 0.393 117 E N 0.778 120.960 120.200 -0.029 0.000 2.233 117 E HA -0.188 4.162 4.350 0.001 0.000 0.199 117 E C 2.356 178.958 176.600 0.003 0.000 1.004 117 E CA 1.174 57.566 56.400 -0.012 0.000 0.819 117 E CB -0.143 29.556 29.700 -0.002 0.000 0.738 117 E HN 0.355 nan 8.360 nan 0.000 0.478 118 S N 0.304 116.013 115.700 0.015 0.000 2.335 118 S HA -0.131 4.339 4.470 0.001 0.000 0.216 118 S C 1.851 176.436 174.600 -0.024 0.000 1.032 118 S CA 0.778 59.015 58.200 0.061 0.000 1.000 118 S CB -0.356 62.901 63.200 0.096 0.000 0.928 118 S HN 0.169 nan 8.310 nan 0.000 0.434 119 L N 2.426 123.611 121.223 -0.063 0.000 2.054 119 L HA -0.260 4.081 4.340 0.001 0.000 0.220 119 L C 2.158 178.950 176.870 -0.130 0.000 1.081 119 L CA 2.280 57.050 54.840 -0.118 0.000 0.780 119 L CB -0.921 41.078 42.059 -0.100 0.000 0.893 119 L HN 0.279 nan 8.230 nan 0.000 0.438 120 K N -0.651 119.701 120.400 -0.080 0.000 2.107 120 K HA -0.273 4.047 4.320 0.001 0.000 0.211 120 K C 1.942 178.503 176.600 -0.065 0.000 1.049 120 K CA 2.305 58.556 56.287 -0.060 0.000 0.927 120 K CB -0.173 32.307 32.500 -0.032 0.000 0.714 120 K HN 0.485 nan 8.250 nan 0.000 0.452 121 E N -1.207 118.953 120.200 -0.067 0.000 2.318 121 E HA 0.116 4.467 4.350 0.001 0.000 0.193 121 E C 1.607 178.068 176.600 -0.231 0.000 0.998 121 E CA 0.647 57.021 56.400 -0.044 0.000 0.859 121 E CB 0.197 29.984 29.700 0.145 0.000 0.812 121 E HN 0.444 nan 8.360 nan 0.000 0.492 122 A N 0.528 123.039 122.820 -0.515 0.000 1.898 122 A HA -0.040 4.280 4.320 0.001 0.000 0.216 122 A C 1.085 178.513 177.584 -0.260 0.000 1.181 122 A CA 0.459 52.105 52.037 -0.651 0.000 0.620 122 A CB -0.287 18.352 19.000 -0.602 0.000 0.819 122 A HN 0.066 nan 8.150 nan 0.000 0.442 123 V N 1.984 121.792 119.914 -0.177 0.000 2.529 123 V HA 0.359 4.479 4.120 0.001 0.000 0.292 123 V C 0.752 176.805 176.094 -0.069 0.000 1.028 123 V CA 0.551 62.789 62.300 -0.103 0.000 1.074 123 V CB -0.053 31.721 31.823 -0.081 0.000 0.958 123 V HN 0.705 nan 8.190 nan 0.000 0.481 124 T N 0.111 114.635 114.554 -0.049 0.000 2.693 124 T HA 0.349 4.700 4.350 0.001 0.000 0.278 124 T C 0.473 175.160 174.700 -0.022 0.000 0.994 124 T CA -0.633 61.450 62.100 -0.028 0.000 1.033 124 T CB 1.300 70.158 68.868 -0.017 0.000 1.342 124 T HN 0.346 nan 8.240 nan 0.000 0.538 125 D N 0.633 121.025 120.400 -0.014 0.000 2.384 125 D HA 0.014 4.655 4.640 0.001 0.000 0.222 125 D C 1.755 178.048 176.300 -0.012 0.000 0.976 125 D CA 1.357 55.350 54.000 -0.012 0.000 0.915 125 D CB -0.127 40.669 40.800 -0.007 0.000 0.896 125 D HN 0.608 nan 8.370 nan 0.000 0.523 126 S N -2.217 113.476 115.700 -0.012 0.000 2.559 126 S HA 0.092 4.563 4.470 0.001 0.000 0.226 126 S C 0.810 175.401 174.600 -0.014 0.000 1.000 126 S CA -0.484 57.711 58.200 -0.009 0.000 0.948 126 S CB 0.363 63.563 63.200 -0.000 0.000 0.870 126 S HN -0.137 nan 8.310 nan 0.000 0.497 127 T N 3.485 118.026 114.554 -0.022 0.000 2.799 127 T HA 0.263 4.614 4.350 0.001 0.000 0.296 127 T C 0.762 175.443 174.700 -0.031 0.000 0.947 127 T CA -0.163 61.919 62.100 -0.030 0.000 1.141 127 T CB 0.873 69.715 68.868 -0.043 0.000 0.891 127 T HN 0.147 nan 8.240 nan 0.000 0.533 128 K N 1.290 121.670 120.400 -0.033 0.000 2.348 128 K HA 0.421 4.742 4.320 0.001 0.000 0.194 128 K C 0.486 177.059 176.600 -0.044 0.000 1.052 128 K CA 0.139 56.401 56.287 -0.040 0.000 1.004 128 K CB 0.869 33.341 32.500 -0.047 0.000 0.873 128 K HN 0.671 nan 8.250 nan 0.000 0.523 129 A N 0.947 123.742 122.820 -0.042 0.000 2.577 129 A HA 0.605 4.925 4.320 0.001 0.000 0.297 129 A C -1.463 176.093 177.584 -0.046 0.000 1.060 129 A CA -0.690 51.321 52.037 -0.043 0.000 0.697 129 A CB 0.974 19.947 19.000 -0.046 0.000 1.281 129 A HN 0.071 nan 8.150 nan 0.000 0.402 130 I N 2.106 122.649 120.570 -0.046 0.000 2.389 130 I HA 0.415 4.585 4.170 0.001 0.000 0.288 130 I C -0.870 175.214 176.117 -0.055 0.000 0.999 130 I CA -0.769 60.497 61.300 -0.056 0.000 1.129 130 I CB 1.821 39.787 38.000 -0.056 0.000 1.288 130 I HN 0.564 nan 8.210 nan 0.000 0.444 131 L N 7.981 129.159 121.223 -0.076 0.000 2.276 131 L HA 0.564 4.904 4.340 0.001 0.000 0.286 131 L C 0.182 176.990 176.870 -0.104 0.000 1.024 131 L CA 0.149 54.936 54.840 -0.089 0.000 0.826 131 L CB 1.020 43.012 42.059 -0.112 0.000 1.211 131 L HN 0.698 nan 8.230 nan 0.000 0.422 132 T N 2.121 116.626 114.554 -0.082 0.000 2.944 132 T HA 0.835 5.186 4.350 0.001 0.000 0.284 132 T C -0.431 174.200 174.700 -0.115 0.000 1.010 132 T CA -0.738 61.301 62.100 -0.101 0.000 1.025 132 T CB 1.697 70.508 68.868 -0.096 0.000 1.079 132 T HN 0.397 nan 8.240 nan 0.000 0.516 133 V N 2.307 122.141 119.914 -0.135 0.000 2.577 133 V HA 0.421 4.541 4.120 0.001 0.000 0.303 133 V C -0.534 175.478 176.094 -0.137 0.000 1.042 133 V CA -1.148 61.064 62.300 -0.148 0.000 0.872 133 V CB 1.831 33.554 31.823 -0.167 0.000 0.998 133 V HN 0.931 nan 8.190 nan 0.000 0.423 134 N N 4.111 122.735 118.700 -0.126 0.000 2.469 134 N HA 0.320 5.061 4.740 0.001 0.000 0.239 134 N C -0.561 174.865 175.510 -0.139 0.000 1.053 134 N CA -0.460 52.519 53.050 -0.117 0.000 0.937 134 N CB 1.959 40.413 38.487 -0.055 0.000 1.163 134 N HN 0.471 nan 8.380 nan 0.000 0.509 135 L N 3.165 124.306 121.223 -0.136 0.000 2.455 135 L HA 0.041 4.381 4.340 0.001 0.000 0.272 135 L C 1.055 177.854 176.870 -0.118 0.000 1.174 135 L CA 0.331 55.093 54.840 -0.131 0.000 0.869 135 L CB 0.110 42.105 42.059 -0.106 0.000 1.130 135 L HN 0.514 nan 8.230 nan 0.000 0.474 136 L N 5.076 126.237 121.223 -0.102 0.000 3.851 136 L HA -0.346 3.995 4.340 0.001 0.000 0.438 136 L C 1.213 178.115 176.870 0.054 0.000 1.171 136 L CA 0.486 55.354 54.840 0.045 0.000 0.895 136 L CB -2.615 39.449 42.059 0.008 0.000 1.800 136 L HN 1.077 nan 8.230 nan 0.000 0.960 137 G N -1.733 107.071 108.800 0.008 0.000 2.317 137 G HA2 -0.310 3.650 3.960 0.001 0.000 0.227 137 G HA3 -0.310 3.650 3.960 0.001 0.000 0.227 137 G C 0.183 174.993 174.900 -0.150 0.000 1.042 137 G CA 0.274 45.362 45.100 -0.020 0.000 0.623 137 G HN 0.461 nan 8.290 nan 0.000 0.509 138 N N 3.371 121.945 118.700 -0.210 0.000 2.452 138 N HA 0.441 5.182 4.740 0.001 0.000 0.266 138 N C -2.008 173.426 175.510 -0.126 0.000 1.209 138 N CA -1.026 51.900 53.050 -0.207 0.000 0.929 138 N CB 1.350 39.703 38.487 -0.224 0.000 1.063 138 N HN 0.310 nan 8.380 nan 0.000 0.472 139 P HA 0.115 nan 4.420 nan 0.000 0.281 139 P C -0.531 176.625 177.300 -0.241 0.000 1.249 139 P CA -0.477 62.606 63.100 -0.028 0.000 0.810 139 P CB 1.050 32.826 31.700 0.126 0.000 1.008 140 N N 1.561 119.953 118.700 -0.514 0.000 2.371 140 N HA 0.003 4.744 4.740 0.001 0.000 0.243 140 N C 0.482 175.328 175.510 -1.106 0.000 1.287 140 N CA 0.107 52.629 53.050 -0.881 0.000 0.911 140 N CB 0.247 37.955 38.487 -1.298 0.000 1.142 140 N HN 0.422 nan 8.380 nan 0.000 0.451 141 N N 1.697 119.896 118.700 -0.835 0.000 2.421 141 N HA 0.018 4.759 4.740 0.001 0.000 0.260 141 N C 0.242 175.208 175.510 -0.906 0.000 1.173 141 N CA 0.053 52.614 53.050 -0.814 0.000 0.960 141 N CB -0.224 38.059 38.487 -0.340 0.000 1.273 141 N HN 0.368 nan 8.380 nan 0.000 0.497 142 F N 0.955 120.237 119.950 -1.114 0.000 2.407 142 F HA -0.012 4.515 4.527 0.001 0.000 0.299 142 F C 1.901 177.523 175.800 -0.297 0.000 1.097 142 F CA 0.350 57.925 58.000 -0.709 0.000 1.422 142 F CB 0.244 38.617 39.000 -1.045 0.000 1.067 142 F HN 0.349 nan 8.300 nan 0.000 0.539 143 D N 0.183 120.590 120.400 0.011 0.000 2.178 143 D HA -0.134 4.506 4.640 0.001 0.000 0.202 143 D C 2.031 178.348 176.300 0.029 0.000 0.974 143 D CA 1.053 55.139 54.000 0.144 0.000 0.841 143 D CB -0.099 40.861 40.800 0.266 0.000 0.953 143 D HN 0.256 nan 8.370 nan 0.000 0.478 144 E N 0.397 120.561 120.200 -0.059 0.000 2.033 144 E HA -0.030 4.321 4.350 0.001 0.000 0.189 144 E C 2.320 178.869 176.600 -0.086 0.000 0.979 144 E CA 0.203 56.561 56.400 -0.070 0.000 0.802 144 E CB -0.099 29.539 29.700 -0.104 0.000 0.763 144 E HN 0.151 nan 8.360 nan 0.000 0.449 145 I N 1.506 121.984 120.570 -0.154 0.000 2.087 145 I HA -0.347 3.824 4.170 0.001 0.000 0.240 145 I C 1.775 177.863 176.117 -0.049 0.000 1.054 145 I CA 1.384 62.605 61.300 -0.132 0.000 1.311 145 I CB -1.044 36.838 38.000 -0.198 0.000 1.024 145 I HN 0.204 nan 8.210 nan 0.000 0.402 146 N N 0.986 119.683 118.700 -0.006 0.000 2.192 146 N HA -0.218 4.523 4.740 0.001 0.000 0.188 146 N C 1.823 177.343 175.510 0.016 0.000 1.013 146 N CA 1.308 54.376 53.050 0.031 0.000 0.863 146 N CB -0.287 38.246 38.487 0.077 0.000 0.990 146 N HN 0.437 nan 8.380 nan 0.000 0.430 147 K N 0.728 121.131 120.400 0.005 0.000 2.062 147 K HA 0.099 4.420 4.320 0.001 0.000 0.205 147 K C 2.032 178.626 176.600 -0.009 0.000 1.051 147 K CA 0.493 56.782 56.287 0.003 0.000 0.941 147 K CB 0.025 32.528 32.500 0.004 0.000 0.719 147 K HN 0.054 nan 8.250 nan 0.000 0.440 148 I N 0.874 121.429 120.570 -0.024 0.000 2.208 148 I HA -0.319 3.852 4.170 0.001 0.000 0.245 148 I C 2.117 178.218 176.117 -0.026 0.000 1.097 148 I CA 1.348 62.629 61.300 -0.032 0.000 1.363 148 I CB -0.317 37.652 38.000 -0.052 0.000 1.051 148 I HN 0.182 nan 8.210 nan 0.000 0.413 149 I N 0.681 121.239 120.570 -0.021 0.000 2.286 149 I HA -0.092 4.079 4.170 0.001 0.000 0.245 149 I C 1.592 177.705 176.117 -0.007 0.000 1.104 149 I CA 0.916 62.207 61.300 -0.015 0.000 1.397 149 I CB -0.829 37.168 38.000 -0.006 0.000 1.072 149 I HN 0.424 nan 8.210 nan 0.000 0.417 150 G N 1.230 110.030 108.800 -0.000 0.000 2.386 150 G HA2 -0.172 3.789 3.960 0.001 0.000 0.295 150 G HA3 -0.172 3.789 3.960 0.001 0.000 0.295 150 G C 1.002 175.904 174.900 0.005 0.000 0.979 150 G CA 0.514 45.616 45.100 0.004 0.000 1.193 150 G HN 0.919 nan 8.290 nan 0.000 0.508 151 G N -1.347 107.457 108.800 0.007 0.000 2.199 151 G HA2 -0.301 3.659 3.960 0.001 0.000 0.254 151 G HA3 -0.301 3.659 3.960 0.001 0.000 0.254 151 G C 0.737 175.637 174.900 0.001 0.000 0.982 151 G CA 0.986 46.089 45.100 0.006 0.000 0.632 151 G HN 0.964 nan 8.290 nan 0.000 0.529 152 R N 0.423 120.922 120.500 -0.002 0.000 2.637 152 R HA 0.309 4.650 4.340 0.001 0.000 0.269 152 R C -0.293 176.002 176.300 -0.009 0.000 1.089 152 R CA -0.332 55.764 56.100 -0.007 0.000 1.177 152 R CB 0.291 30.584 30.300 -0.010 0.000 1.091 152 R HN 0.102 nan 8.270 nan 0.000 0.540 153 D N 2.172 122.564 120.400 -0.012 0.000 2.551 153 D HA 0.140 4.780 4.640 0.001 0.000 0.223 153 D C -0.836 175.451 176.300 -0.022 0.000 1.144 153 D CA 0.246 54.237 54.000 -0.016 0.000 1.025 153 D CB -0.242 40.547 40.800 -0.019 0.000 1.085 153 D HN 0.260 nan 8.370 nan 0.000 0.506 154 I N 4.064 124.623 120.570 -0.019 0.000 2.468 154 I HA 0.245 4.415 4.170 0.001 0.000 0.285 154 I C 0.378 176.482 176.117 -0.021 0.000 1.039 154 I CA -0.819 60.466 61.300 -0.025 0.000 1.074 154 I CB 1.881 39.866 38.000 -0.025 0.000 1.228 154 I HN 0.029 nan 8.210 nan 0.000 0.436 155 I N 6.023 126.576 120.570 -0.028 0.000 2.648 155 I HA 0.087 4.257 4.170 0.001 0.000 0.284 155 I C -0.239 175.868 176.117 -0.015 0.000 1.153 155 I CA -0.093 61.193 61.300 -0.023 0.000 1.426 155 I CB 0.326 38.304 38.000 -0.037 0.000 1.381 155 I HN 0.353 nan 8.210 nan 0.000 0.571 156 L N 7.796 129.020 121.223 0.002 0.000 2.325 156 L HA 0.712 5.052 4.340 0.001 0.000 0.278 156 L C -0.884 175.993 176.870 0.011 0.000 1.023 156 L CA -0.184 54.665 54.840 0.016 0.000 0.811 156 L CB 1.359 43.452 42.059 0.057 0.000 1.249 156 L HN 0.487 nan 8.230 nan 0.000 0.431 157 L N 3.715 124.939 121.223 0.002 0.000 2.434 157 L HA 0.604 4.945 4.340 0.001 0.000 0.260 157 L C -0.864 175.996 176.870 -0.017 0.000 0.983 157 L CA -0.633 54.197 54.840 -0.016 0.000 0.820 157 L CB 2.252 44.286 42.059 -0.042 0.000 1.361 157 L HN 0.559 nan 8.230 nan 0.000 0.410 158 E N 0.810 120.987 120.200 -0.037 0.000 2.227 158 E HA 0.342 4.693 4.350 0.001 0.000 0.268 158 E C -1.497 175.017 176.600 -0.144 0.000 0.907 158 E CA -0.837 55.529 56.400 -0.056 0.000 0.786 158 E CB 2.641 32.318 29.700 -0.039 0.000 1.191 158 E HN 0.391 nan 8.360 nan 0.000 0.411 159 D N 2.053 122.351 120.400 -0.171 0.000 2.441 159 D HA 0.114 4.755 4.640 0.001 0.000 0.231 159 D C -0.686 175.454 176.300 -0.266 0.000 1.073 159 D CA -0.465 53.402 54.000 -0.222 0.000 0.850 159 D CB 0.611 41.282 40.800 -0.216 0.000 1.062 159 D HN 0.289 nan 8.370 nan 0.000 0.524 160 N N 2.712 121.170 118.700 -0.404 0.000 2.380 160 N HA 0.085 4.826 4.740 0.001 0.000 0.255 160 N C 0.713 175.962 175.510 -0.436 0.000 1.158 160 N CA -0.289 52.471 53.050 -0.484 0.000 0.878 160 N CB -0.269 37.755 38.487 -0.773 0.000 1.138 160 N HN 0.339 nan 8.380 nan 0.000 0.509 161 C N -0.465 118.653 119.300 -0.303 0.000 2.472 161 C HA 0.092 4.553 4.460 0.001 0.000 0.278 161 C C 1.716 176.566 174.990 -0.232 0.000 1.447 161 C CA 0.488 59.384 59.018 -0.203 0.000 1.773 161 C CB -0.765 26.861 27.740 -0.191 0.000 1.793 161 C HN 0.530 nan 8.230 nan 0.000 0.544 162 E N -0.618 119.400 120.200 -0.303 0.000 2.562 162 E HA 0.078 4.429 4.350 0.001 0.000 0.214 162 E C 0.608 177.111 176.600 -0.163 0.000 0.979 162 E CA 0.034 56.154 56.400 -0.466 0.000 1.002 162 E CB 0.427 29.777 29.700 -0.583 0.000 1.048 162 E HN 0.441 nan 8.360 nan 0.000 0.488 163 S N 0.610 116.235 115.700 -0.124 0.000 3.073 163 S HA 0.158 4.629 4.470 0.001 0.000 0.252 163 S C 0.022 174.502 174.600 -0.200 0.000 0.953 163 S CA -0.450 57.676 58.200 -0.124 0.000 1.105 163 S CB 0.335 63.475 63.200 -0.099 0.000 1.070 163 S HN 0.254 nan 8.310 nan 0.000 0.574 164 M N 1.813 121.290 119.600 -0.204 0.000 2.252 164 M HA 0.342 4.823 4.480 0.001 0.000 0.329 164 M C 1.271 177.494 176.300 -0.128 0.000 1.101 164 M CA 2.279 57.582 55.300 0.004 0.000 1.117 164 M CB 0.024 32.737 32.600 0.188 0.000 1.563 164 M HN 0.549 nan 8.290 nan 0.000 0.445 165 G N 2.531 111.417 108.800 0.143 0.000 2.284 165 G HA2 -0.252 3.709 3.960 0.001 0.000 0.247 165 G HA3 -0.252 3.709 3.960 0.001 0.000 0.247 165 G C 0.246 175.214 174.900 0.113 0.000 1.012 165 G CA 0.346 45.542 45.100 0.161 0.000 0.618 165 G HN 1.388 nan 8.290 nan 0.000 0.521 166 A N 0.261 123.117 122.820 0.059 0.000 2.406 166 A HA 0.730 5.051 4.320 0.001 0.000 0.243 166 A C 0.773 178.456 177.584 0.164 0.000 1.082 166 A CA 1.624 53.716 52.037 0.092 0.000 0.786 166 A CB 0.347 19.372 19.000 0.042 0.000 1.029 166 A HN 2.036 nan 8.150 nan 0.000 0.495 167 T N -1.759 112.912 114.554 0.195 0.000 2.894 167 T HA 0.629 4.979 4.350 0.001 0.000 0.309 167 T C -1.034 173.871 174.700 0.343 0.000 1.208 167 T CA -0.420 61.837 62.100 0.262 0.000 1.016 167 T CB 1.231 70.206 68.868 0.177 0.000 1.192 167 T HN 1.184 nan 8.240 nan 0.000 0.491 168 F N 2.411 122.516 119.950 0.259 0.000 2.557 168 F HA 0.519 5.047 4.527 0.001 0.000 0.316 168 F C -0.151 175.794 175.800 0.242 0.000 1.141 168 F CA -0.558 57.562 58.000 0.200 0.000 0.922 168 F CB 1.374 40.450 39.000 0.127 0.000 1.194 168 F HN 0.828 nan 8.300 nan 0.000 0.443 169 N N 5.891 124.395 118.700 -0.326 0.000 2.696 169 N HA -0.325 4.416 4.740 0.001 0.000 0.256 169 N C 0.295 175.809 175.510 0.006 0.000 1.031 169 N CA 1.273 54.197 53.050 -0.209 0.000 0.730 169 N CB -1.046 37.289 38.487 -0.253 0.000 0.894 169 N HN 1.034 nan 8.380 nan 0.000 0.544 170 N N -1.492 117.221 118.700 0.022 0.000 2.690 170 N HA -0.249 4.491 4.740 0.001 0.000 0.249 170 N C -0.174 175.368 175.510 0.054 0.000 1.125 170 N CA 1.581 54.653 53.050 0.036 0.000 0.794 170 N CB -0.171 38.319 38.487 0.005 0.000 1.152 170 N HN 0.606 nan 8.380 nan 0.000 0.571 171 K N 0.522 121.003 120.400 0.135 0.000 2.259 171 K HA 0.360 4.680 4.320 0.001 0.000 0.252 171 K C -0.572 176.068 176.600 0.066 0.000 0.936 171 K CA -0.598 55.713 56.287 0.039 0.000 0.810 171 K CB 1.571 34.034 32.500 -0.063 0.000 1.143 171 K HN 0.072 nan 8.250 nan 0.000 0.427 172 C N 3.343 122.568 119.300 -0.125 0.000 2.576 172 C HA 0.327 4.788 4.460 0.001 0.000 0.401 172 C C 0.807 175.749 174.990 -0.080 0.000 1.314 172 C CA -0.708 58.302 59.018 -0.013 0.000 1.855 172 C CB -0.522 27.263 27.740 0.074 0.000 2.537 172 C HN 0.847 nan 8.230 nan 0.000 0.578 173 A N 3.302 126.258 122.820 0.226 0.000 2.547 173 A HA 0.433 4.754 4.320 0.001 0.000 0.233 173 A C 1.501 179.091 177.584 0.010 0.000 1.067 173 A CA 0.859 53.024 52.037 0.214 0.000 0.763 173 A CB -0.444 18.646 19.000 0.149 0.000 1.007 173 A HN 2.257 nan 8.150 nan 0.000 0.506 174 G N 0.073 108.825 108.800 -0.079 0.000 2.267 174 G HA2 -0.288 3.673 3.960 0.001 0.000 0.257 174 G HA3 -0.288 3.673 3.960 0.001 0.000 0.257 174 G C 1.005 175.861 174.900 -0.073 0.000 0.998 174 G CA 1.441 46.432 45.100 -0.183 0.000 0.620 174 G HN 2.216 nan 8.290 nan 0.000 0.529 175 T N -2.432 112.008 114.554 -0.190 0.000 3.054 175 T HA 0.499 4.850 4.350 0.001 0.000 0.255 175 T C 1.766 176.200 174.700 -0.443 0.000 1.035 175 T CA 0.849 62.778 62.100 -0.286 0.000 0.941 175 T CB -0.175 68.524 68.868 -0.282 0.000 1.026 175 T HN 0.180 nan 8.240 nan 0.000 0.533 176 F N 2.769 122.533 119.950 -0.310 0.000 2.187 176 F HA 0.372 4.900 4.527 0.001 0.000 0.295 176 F C 2.015 177.701 175.800 -0.191 0.000 1.091 176 F CA 0.318 58.102 58.000 -0.360 0.000 1.308 176 F CB -0.770 37.696 39.000 -0.891 0.000 1.030 176 F HN 0.339 nan 8.300 nan 0.000 0.487 177 G N -0.391 108.413 108.800 0.008 0.000 2.547 177 G HA2 0.321 4.281 3.960 0.001 0.000 0.291 177 G HA3 0.321 4.281 3.960 0.001 0.000 0.291 177 G C 0.627 175.527 174.900 -0.000 0.000 1.211 177 G CA -0.469 44.645 45.100 0.024 0.000 0.950 177 G HN 0.142 nan 8.290 nan 0.000 0.504 178 L N -0.506 120.721 121.223 0.007 0.000 2.043 178 L HA 0.111 4.452 4.340 0.001 0.000 0.212 178 L C 1.203 178.083 176.870 0.017 0.000 1.075 178 L CA 1.683 56.528 54.840 0.009 0.000 0.752 178 L CB -0.343 41.719 42.059 0.005 0.000 0.891 178 L HN 0.469 nan 8.230 nan 0.000 0.432 179 M N -2.234 117.371 119.600 0.009 0.000 2.550 179 M HA 0.573 5.054 4.480 0.001 0.000 0.292 179 M C -0.491 175.805 176.300 -0.008 0.000 1.221 179 M CA -0.178 55.134 55.300 0.019 0.000 0.873 179 M CB 2.315 34.926 32.600 0.019 0.000 1.727 179 M HN 0.030 nan 8.290 nan 0.000 0.459 180 G N 0.654 109.458 108.800 0.006 0.000 2.701 180 G HA2 0.667 4.628 3.960 0.001 0.000 0.300 180 G HA3 0.667 4.628 3.960 0.001 0.000 0.300 180 G C -1.157 173.685 174.900 -0.097 0.000 1.410 180 G CA -0.513 44.534 45.100 -0.087 0.000 1.014 180 G HN 0.669 nan 8.290 nan 0.000 0.509 181 T N -1.104 113.290 114.554 -0.267 0.000 2.918 181 T HA 0.830 5.181 4.350 0.001 0.000 0.286 181 T C -0.862 173.549 174.700 -0.482 0.000 1.026 181 T CA -0.707 61.280 62.100 -0.188 0.000 1.031 181 T CB 1.555 70.357 68.868 -0.109 0.000 1.046 181 T HN 0.245 nan 8.240 nan 0.000 0.479 182 F N 0.358 120.286 119.950 -0.037 0.000 2.603 182 F HA 0.729 5.257 4.527 0.001 0.000 0.317 182 F C 0.411 176.222 175.800 0.017 0.000 1.066 182 F CA -0.997 57.005 58.000 0.004 0.000 0.941 182 F CB 2.489 41.561 39.000 0.120 0.000 1.291 182 F HN 0.740 nan 8.300 nan 0.000 0.472 183 S N -0.016 115.825 115.700 0.235 0.000 2.532 183 S HA 0.527 4.997 4.470 0.001 0.000 0.299 183 S C -0.288 174.470 174.600 0.264 0.000 1.105 183 S CA -0.387 57.921 58.200 0.179 0.000 1.018 183 S CB 1.151 64.387 63.200 0.059 0.000 1.021 183 S HN 0.710 nan 8.310 nan 0.000 0.483 184 S N 4.169 120.030 115.700 0.267 0.000 2.526 184 S HA 0.339 4.809 4.470 0.001 0.000 0.245 184 S C -0.233 174.525 174.600 0.263 0.000 1.103 184 S CA -0.607 57.764 58.200 0.285 0.000 1.095 184 S CB -0.613 62.754 63.200 0.278 0.000 0.826 184 S HN 0.634 nan 8.310 nan 0.000 0.468 185 F N 2.729 122.752 119.950 0.122 0.000 2.429 185 F HA 0.318 4.846 4.527 0.001 0.000 0.348 185 F C 1.535 177.431 175.800 0.160 0.000 1.109 185 F CA -0.810 57.254 58.000 0.106 0.000 1.232 185 F CB 0.361 39.377 39.000 0.026 0.000 1.157 185 F HN 0.244 nan 8.300 nan 0.000 0.564 186 Y N 4.336 124.086 120.300 -0.916 0.000 2.222 186 Y HA -0.423 4.127 4.550 0.001 0.000 0.238 186 Y C 0.901 176.633 175.900 -0.279 0.000 1.319 186 Y CA 2.396 60.069 58.100 -0.712 0.000 1.016 186 Y CB -1.256 36.528 38.460 -1.127 0.000 0.810 186 Y HN 0.748 nan 8.280 nan 0.000 0.526 190 I N -0.883 119.969 120.570 0.470 0.000 2.865 190 I HA 0.915 5.086 4.170 0.001 0.000 0.302 190 I C -1.209 175.122 176.117 0.358 0.000 1.140 190 I CA -1.387 60.174 61.300 0.435 0.000 1.021 190 I CB 2.836 41.060 38.000 0.372 0.000 1.233 190 I HN 0.096 nan 8.210 nan 0.000 0.427 191 A N 2.738 125.784 122.820 0.376 0.000 2.335 191 A HA 0.690 5.011 4.320 0.001 0.000 0.304 191 A C 0.108 177.949 177.584 0.428 0.000 1.118 191 A CA -0.300 51.929 52.037 0.319 0.000 0.757 191 A CB 0.944 20.059 19.000 0.192 0.000 1.188 191 A HN 0.872 nan 8.150 nan 0.000 0.460 192 T N 0.144 114.862 114.554 0.274 0.000 3.331 192 T HA 0.453 4.804 4.350 0.001 0.000 0.282 192 T C 0.925 175.749 174.700 0.206 0.000 1.010 192 T CA 0.446 62.688 62.100 0.235 0.000 0.928 192 T CB -0.721 68.181 68.868 0.057 0.000 1.154 192 T HN 0.863 nan 8.240 nan 0.000 0.516 193 M N -0.999 118.701 119.600 0.167 0.000 3.197 193 M HA -0.172 4.308 4.480 0.001 0.000 0.165 193 M C -0.531 175.752 176.300 -0.029 0.000 0.664 193 M CA 1.575 56.880 55.300 0.009 0.000 0.677 193 M CB -1.107 31.537 32.600 0.074 0.000 2.243 193 M HN 0.422 nan 8.290 nan 0.000 0.267 194 E N 0.005 120.253 120.200 0.080 0.000 2.390 194 E HA 0.691 5.041 4.350 0.001 0.000 0.277 194 E C -0.444 176.245 176.600 0.148 0.000 0.939 194 E CA 0.353 56.856 56.400 0.172 0.000 0.769 194 E CB 2.695 32.494 29.700 0.164 0.000 1.251 194 E HN 0.614 nan 8.360 nan 0.000 0.450 195 G N -0.367 108.535 108.800 0.170 0.000 2.328 195 G HA2 0.519 4.479 3.960 0.001 0.000 0.299 195 G HA3 0.519 4.479 3.960 0.001 0.000 0.299 195 G C -1.087 173.894 174.900 0.136 0.000 1.435 195 G CA -0.072 45.107 45.100 0.131 0.000 0.865 195 G HN 0.699 nan 8.290 nan 0.000 0.601 196 G N -1.940 106.924 108.800 0.106 0.000 2.559 196 G HA2 0.686 4.647 3.960 0.001 0.000 0.291 196 G HA3 0.686 4.647 3.960 0.001 0.000 0.291 196 G C -1.612 173.306 174.900 0.029 0.000 1.424 196 G CA 0.237 45.392 45.100 0.090 0.000 0.786 196 G HN 1.569 nan 8.290 nan 0.000 0.485 197 C N -0.574 118.730 119.300 0.006 0.000 3.171 197 C HA 0.687 5.148 4.460 0.001 0.000 0.336 197 C C -0.680 174.325 174.990 0.025 0.000 1.198 197 C CA -0.534 58.399 59.018 -0.142 0.000 1.319 197 C CB 1.056 28.402 27.740 -0.656 0.000 1.682 197 C HN 0.687 nan 8.230 nan 0.000 0.497 198 I N 2.793 123.367 120.570 0.007 0.000 2.509 198 I HA 0.680 4.850 4.170 0.001 0.000 0.293 198 I C -0.212 175.977 176.117 0.119 0.000 1.020 198 I CA -0.594 60.763 61.300 0.094 0.000 1.088 198 I CB 1.724 39.761 38.000 0.062 0.000 1.267 198 I HN 0.509 nan 8.210 nan 0.000 0.430 199 V N 1.624 121.654 119.914 0.194 0.000 2.815 199 V HA 0.921 5.041 4.120 0.001 0.000 0.314 199 V C -0.508 175.673 176.094 0.146 0.000 1.064 199 V CA -0.199 62.212 62.300 0.186 0.000 0.952 199 V CB 1.866 33.841 31.823 0.252 0.000 1.020 199 V HN 0.869 nan 8.190 nan 0.000 0.439 200 T N 0.434 115.077 114.554 0.150 0.000 2.886 200 T HA 0.390 4.741 4.350 0.001 0.000 0.330 200 T C -0.767 174.024 174.700 0.152 0.000 1.488 200 T CA -0.260 61.925 62.100 0.141 0.000 1.054 200 T CB 2.148 71.118 68.868 0.170 0.000 1.348 200 T HN 0.859 nan 8.240 nan 0.000 0.489 201 D N 1.680 122.128 120.400 0.081 0.000 2.398 201 D HA 0.177 4.817 4.640 0.001 0.000 0.210 201 D C -0.463 175.915 176.300 0.130 0.000 1.094 201 D CA 0.126 54.125 54.000 -0.002 0.000 0.839 201 D CB 0.639 41.403 40.800 -0.060 0.000 0.963 201 D HN 0.544 nan 8.370 nan 0.000 0.506 202 D N 0.827 121.348 120.400 0.202 0.000 2.329 202 D HA 0.055 4.695 4.640 0.001 0.000 0.232 202 D C 1.177 177.556 176.300 0.131 0.000 1.088 202 D CA -0.247 53.842 54.000 0.148 0.000 0.835 202 D CB 1.585 42.431 40.800 0.078 0.000 1.078 202 D HN -0.176 nan 8.370 nan 0.000 0.495 203 E N 2.696 122.939 120.200 0.071 0.000 2.038 203 E HA -0.252 4.099 4.350 0.001 0.000 0.195 203 E C 1.349 177.774 176.600 -0.292 0.000 1.000 203 E CA 0.994 57.264 56.400 -0.217 0.000 0.803 203 E CB 0.219 29.805 29.700 -0.189 0.000 0.750 203 E HN 0.677 nan 8.360 nan 0.000 0.448 204 E N 0.108 120.218 120.200 -0.150 0.000 2.048 204 E HA -0.249 4.102 4.350 0.001 0.000 0.202 204 E C 2.094 178.686 176.600 -0.013 0.000 1.021 204 E CA 1.658 58.012 56.400 -0.077 0.000 0.825 204 E CB -0.078 29.617 29.700 -0.008 0.000 0.756 204 E HN 0.260 nan 8.360 nan 0.000 0.454 205 I N 0.624 121.206 120.570 0.019 0.000 2.208 205 I HA -0.266 3.905 4.170 0.001 0.000 0.245 205 I C 2.410 178.575 176.117 0.080 0.000 1.097 205 I CA 1.254 62.590 61.300 0.061 0.000 1.363 205 I CB -1.531 36.512 38.000 0.071 0.000 1.051 205 I HN 0.324 nan 8.210 nan 0.000 0.413 206 Y N 1.964 122.193 120.300 -0.118 0.000 2.097 206 Y HA -0.276 4.275 4.550 0.001 0.000 0.282 206 Y C 2.821 178.711 175.900 -0.017 0.000 1.152 206 Y CA 1.906 59.911 58.100 -0.158 0.000 1.136 206 Y CB -1.021 37.092 38.460 -0.579 0.000 0.975 206 Y HN 0.299 nan 8.280 nan 0.000 0.498 207 H N -0.473 118.406 119.070 -0.318 0.000 2.352 207 H HA -0.196 4.361 4.556 0.001 0.000 0.299 207 H C 2.347 177.556 175.328 -0.198 0.000 1.097 207 H CA 1.430 57.270 56.048 -0.345 0.000 1.311 207 H CB -0.112 29.551 29.762 -0.165 0.000 1.377 207 H HN 0.344 nan 8.280 nan 0.000 0.504 208 I N 0.816 121.419 120.570 0.054 0.000 2.163 208 I HA -0.294 3.877 4.170 0.001 0.000 0.243 208 I C 2.351 178.486 176.117 0.031 0.000 1.085 208 I CA 1.092 62.428 61.300 0.061 0.000 1.347 208 I CB -0.419 37.654 38.000 0.122 0.000 1.044 208 I HN 0.263 nan 8.210 nan 0.000 0.408 209 L N 0.429 121.663 121.223 0.018 0.000 2.012 209 L HA -0.255 4.085 4.340 0.001 0.000 0.210 209 L C 2.685 179.533 176.870 -0.037 0.000 1.073 209 L CA 1.443 56.292 54.840 0.016 0.000 0.748 209 L CB -0.635 41.447 42.059 0.038 0.000 0.891 209 L HN 0.281 nan 8.230 nan 0.000 0.431 210 L N -0.842 120.299 121.223 -0.136 0.000 2.013 210 L HA -0.361 3.980 4.340 0.001 0.000 0.212 210 L C 2.917 179.760 176.870 -0.044 0.000 1.073 210 L CA 1.711 56.465 54.840 -0.144 0.000 0.753 210 L CB -0.693 41.180 42.059 -0.310 0.000 0.890 210 L HN 0.520 nan 8.230 nan 0.000 0.432 211 C N 0.863 120.138 119.300 -0.041 0.000 2.442 211 C HA -0.155 4.306 4.460 0.001 0.000 0.279 211 C C 2.736 177.699 174.990 -0.046 0.000 1.237 211 C CA 0.936 59.948 59.018 -0.011 0.000 1.722 211 C CB -0.721 27.006 27.740 -0.022 0.000 2.056 211 C HN 0.570 nan 8.230 nan 0.000 0.469 212 I N 0.604 121.157 120.570 -0.027 0.000 2.916 212 I HA -0.064 4.106 4.170 0.001 0.000 0.267 212 I C 2.421 178.534 176.117 -0.005 0.000 1.263 212 I CA 1.663 62.954 61.300 -0.015 0.000 1.471 212 I CB -0.817 37.233 38.000 0.083 0.000 1.089 212 I HN 0.433 nan 8.210 nan 0.000 0.468 213 R N 2.612 123.095 120.500 -0.028 0.000 2.193 213 R HA 0.160 4.501 4.340 0.001 0.000 0.213 213 R C 0.612 176.813 176.300 -0.164 0.000 1.055 213 R CA 0.986 57.060 56.100 -0.044 0.000 0.995 213 R CB 0.064 30.355 30.300 -0.015 0.000 0.893 213 R HN 0.423 nan 8.270 nan 0.000 0.459 214 A N 1.352 124.016 122.820 -0.262 0.000 2.586 214 A HA 0.327 4.647 4.320 0.001 0.000 0.320 214 A C -0.739 176.266 177.584 -0.966 0.000 1.281 214 A CA -0.724 50.970 52.037 -0.572 0.000 0.775 214 A CB 0.005 18.869 19.000 -0.227 0.000 1.122 214 A HN 0.599 nan 8.150 nan 0.000 0.470 215 H N 1.080 119.779 119.070 -0.617 0.000 2.932 215 H HA -0.291 4.266 4.556 0.001 0.000 0.290 215 H C 1.392 176.636 175.328 -0.140 0.000 1.108 215 H CA 1.419 57.207 56.048 -0.433 0.000 1.172 215 H CB -1.600 27.907 29.762 -0.424 0.000 1.325 215 H HN 1.976 nan 8.280 nan 0.000 0.354 216 G N -0.174 108.531 108.800 -0.159 0.000 2.258 216 G HA2 -0.301 3.660 3.960 0.001 0.000 0.274 216 G HA3 -0.301 3.660 3.960 0.001 0.000 0.274 216 G C 0.369 175.365 174.900 0.161 0.000 1.021 216 G CA 1.063 46.155 45.100 -0.014 0.000 0.798 216 G HN 0.738 nan 8.290 nan 0.000 0.507 217 W N -0.871 120.484 121.300 0.092 0.000 1.998 217 W HA 0.703 5.364 4.660 0.001 0.000 0.441 217 W C 1.131 177.547 176.519 -0.171 0.000 1.859 217 W CA 0.167 57.395 57.345 -0.195 0.000 2.071 217 W CB -0.405 28.838 29.460 -0.361 0.000 1.474 217 W HN 0.498 nan 8.180 nan 0.000 0.734 218 T N -2.989 111.636 114.554 0.119 0.000 3.040 218 T HA 0.243 4.594 4.350 0.001 0.000 0.266 218 T C 1.298 175.860 174.700 -0.231 0.000 1.005 218 T CA -0.284 61.780 62.100 -0.061 0.000 0.906 218 T CB -0.136 68.656 68.868 -0.127 0.000 1.082 218 T HN 0.436 nan 8.240 nan 0.000 0.531 219 R N 1.864 122.036 120.500 -0.547 0.000 2.117 219 R HA -0.044 4.297 4.340 0.001 0.000 0.243 219 R C 1.315 177.430 176.300 -0.308 0.000 1.143 219 R CA 1.987 57.705 56.100 -0.637 0.000 0.968 219 R CB -0.484 29.059 30.300 -1.260 0.000 0.863 219 R HN 0.557 nan 8.270 nan 0.000 0.444 220 N N -0.122 118.507 118.700 -0.118 0.000 2.336 220 N HA 0.101 4.841 4.740 0.001 0.000 0.189 220 N C -0.352 175.081 175.510 -0.129 0.000 1.113 220 N CA -0.068 52.948 53.050 -0.057 0.000 0.858 220 N CB 0.403 38.932 38.487 0.069 0.000 0.970 220 N HN 0.030 nan 8.380 nan 0.000 0.471 221 L N 2.284 123.404 121.223 -0.171 0.000 2.289 221 L HA 0.398 4.738 4.340 0.001 0.000 0.285 221 L C -2.031 174.698 176.870 -0.234 0.000 1.049 221 L CA -2.052 52.629 54.840 -0.265 0.000 0.804 221 L CB 1.052 42.964 42.059 -0.246 0.000 1.195 221 L HN -0.130 nan 8.230 nan 0.000 0.428 222 P HA -0.036 nan 4.420 nan 0.000 0.267 222 P C 0.271 177.494 177.300 -0.129 0.000 1.200 222 P CA -0.236 62.778 63.100 -0.144 0.000 0.772 222 P CB 0.840 32.484 31.700 -0.093 0.000 0.855 223 K N 1.472 121.824 120.400 -0.081 0.000 2.059 223 K HA -0.189 4.132 4.320 0.001 0.000 0.212 223 K C 0.721 177.291 176.600 -0.050 0.000 1.050 223 K CA 1.739 57.986 56.287 -0.066 0.000 0.927 223 K CB -0.181 32.294 32.500 -0.042 0.000 0.714 223 K HN 0.383 nan 8.250 nan 0.000 0.447 224 K N 1.260 121.645 120.400 -0.026 0.000 2.265 224 K HA 0.103 4.423 4.320 0.001 0.000 0.267 224 K C -1.100 175.514 176.600 0.022 0.000 0.994 224 K CA -0.450 55.840 56.287 0.004 0.000 0.860 224 K CB 0.823 33.338 32.500 0.024 0.000 1.099 224 K HN 0.219 nan 8.250 nan 0.000 0.448 225 N N 1.482 120.197 118.700 0.025 0.000 2.610 225 N HA 0.315 5.056 4.740 0.001 0.000 0.264 225 N C -0.320 175.302 175.510 0.187 0.000 1.348 225 N CA -0.930 52.156 53.050 0.060 0.000 0.819 225 N CB 1.174 39.503 38.487 -0.264 0.000 1.521 225 N HN 0.131 nan 8.380 nan 0.000 0.497 226 K N 0.062 120.756 120.400 0.490 0.000 2.432 226 K HA 0.095 4.416 4.320 0.001 0.000 0.196 226 K C 0.953 177.647 176.600 0.156 0.000 1.038 226 K CA 0.456 56.895 56.287 0.252 0.000 0.986 226 K CB -0.208 32.369 32.500 0.128 0.000 0.782 226 K HN 0.473 nan 8.250 nan 0.000 0.485 227 V N 0.818 120.811 119.914 0.132 0.000 2.436 227 V HA -0.113 4.007 4.120 0.001 0.000 0.240 227 V C 2.127 178.237 176.094 0.027 0.000 1.040 227 V CA 2.132 64.468 62.300 0.060 0.000 1.052 227 V CB -0.085 31.753 31.823 0.025 0.000 0.707 227 V HN 0.407 nan 8.190 nan 0.000 0.469 228 T N -3.936 110.620 114.554 0.002 0.000 2.990 228 T HA 0.527 4.878 4.350 0.001 0.000 0.249 228 T C 1.292 175.993 174.700 0.001 0.000 1.039 228 T CA 1.098 63.195 62.100 -0.005 0.000 1.036 228 T CB 1.199 70.051 68.868 -0.027 0.000 0.994 228 T HN 0.851 nan 8.240 nan 0.000 0.489 229 G N 1.001 109.804 108.800 0.005 0.000 3.355 229 G HA2 -0.165 3.796 3.960 0.001 0.000 0.247 229 G HA3 -0.165 3.796 3.960 0.001 0.000 0.247 229 G C -0.272 174.627 174.900 -0.002 0.000 1.818 229 G CA -0.163 44.944 45.100 0.012 0.000 1.309 229 G HN 1.099 nan 8.290 nan 0.000 0.546 230 V N 3.244 123.153 119.914 -0.008 0.000 2.357 230 V HA 0.630 4.751 4.120 0.001 0.000 0.284 230 V C 0.363 176.439 176.094 -0.030 0.000 1.018 230 V CA -0.658 61.632 62.300 -0.017 0.000 0.841 230 V CB 1.082 32.900 31.823 -0.009 0.000 0.991 230 V HN 0.531 nan 8.190 nan 0.000 0.437 231 K N 4.127 124.498 120.400 -0.048 0.000 2.436 231 K HA 0.204 4.525 4.320 0.001 0.000 0.275 231 K C 0.572 177.143 176.600 -0.049 0.000 0.999 231 K CA 0.237 56.486 56.287 -0.063 0.000 0.980 231 K CB 1.039 33.486 32.500 -0.089 0.000 0.919 231 K HN 0.858 nan 8.250 nan 0.000 0.484 232 S N 1.308 116.980 115.700 -0.046 0.000 2.634 232 S HA 0.038 4.508 4.470 0.001 0.000 0.261 232 S C 0.378 174.957 174.600 -0.035 0.000 1.271 232 S CA -0.148 58.034 58.200 -0.030 0.000 0.985 232 S CB 0.827 64.016 63.200 -0.018 0.000 0.968 232 S HN 0.522 nan 8.310 nan 0.000 0.568 233 D N -0.188 120.200 120.400 -0.021 0.000 2.354 233 D HA 0.156 4.797 4.640 0.001 0.000 0.209 233 D C -0.509 175.787 176.300 -0.008 0.000 1.015 233 D CA 0.242 54.230 54.000 -0.021 0.000 0.867 233 D CB 0.084 40.875 40.800 -0.016 0.000 0.933 233 D HN 0.561 nan 8.370 nan 0.000 0.520 234 D N 0.869 121.274 120.400 0.007 0.000 2.416 234 D HA 0.005 4.645 4.640 0.001 0.000 0.240 234 D C 1.114 177.449 176.300 0.057 0.000 1.250 234 D CA 0.128 54.153 54.000 0.042 0.000 0.967 234 D CB 0.715 41.552 40.800 0.062 0.000 1.059 234 D HN -0.046 nan 8.370 nan 0.000 0.512 235 Q N 2.450 122.281 119.800 0.053 0.000 2.096 235 Q HA -0.218 4.123 4.340 0.001 0.000 0.208 235 Q C 1.449 177.518 176.000 0.116 0.000 0.993 235 Q CA 1.653 57.476 55.803 0.034 0.000 0.862 235 Q CB -0.217 28.550 28.738 0.049 0.000 0.915 235 Q HN 0.650 nan 8.270 nan 0.000 0.416 236 F N 0.515 120.503 119.950 0.065 0.000 2.202 236 F HA -0.224 4.303 4.527 0.001 0.000 0.301 236 F C 1.899 177.823 175.800 0.206 0.000 1.082 236 F CA 1.368 59.453 58.000 0.142 0.000 1.313 236 F CB 0.253 39.288 39.000 0.058 0.000 1.024 236 F HN 0.127 nan 8.300 nan 0.000 0.495 237 E N -0.601 119.737 120.200 0.229 0.000 2.110 237 E HA -0.114 4.236 4.350 0.001 0.000 0.193 237 E C 2.018 178.650 176.600 0.053 0.000 0.950 237 E CA 0.832 57.320 56.400 0.148 0.000 0.840 237 E CB -0.649 29.122 29.700 0.119 0.000 0.809 237 E HN 0.357 nan 8.360 nan 0.000 0.465 238 E N 1.661 121.850 120.200 -0.019 0.000 2.058 238 E HA -0.130 4.220 4.350 0.001 0.000 0.194 238 E C 1.952 178.392 176.600 -0.267 0.000 0.997 238 E CA 1.560 57.889 56.400 -0.119 0.000 0.801 238 E CB -0.209 29.419 29.700 -0.120 0.000 0.746 238 E HN -0.068 nan 8.360 nan 0.000 0.450 239 S N -0.970 114.504 115.700 -0.376 0.000 2.528 239 S HA -0.088 4.382 4.470 0.001 0.000 0.244 239 S C 0.277 174.165 174.600 -1.187 0.000 0.982 239 S CA 0.735 58.461 58.200 -0.789 0.000 0.953 239 S CB -0.272 62.412 63.200 -0.860 0.000 0.754 239 S HN 0.312 nan 8.310 nan 0.000 0.529 240 F N 0.842 120.620 119.950 -0.287 0.000 2.735 240 F HA 0.377 4.904 4.527 0.001 0.000 0.304 240 F C 0.542 176.140 175.800 -0.336 0.000 1.119 240 F CA -0.506 57.320 58.000 -0.290 0.000 1.280 240 F CB 0.321 39.211 39.000 -0.184 0.000 0.994 240 F HN -0.220 nan 8.300 nan 0.000 0.520 241 K N 1.245 121.455 120.400 -0.317 0.000 2.248 241 K HA 0.424 4.745 4.320 0.001 0.000 0.281 241 K C -1.188 175.164 176.600 -0.413 0.000 1.054 241 K CA -0.342 55.805 56.287 -0.233 0.000 0.903 241 K CB 0.767 33.189 32.500 -0.130 0.000 1.077 241 K HN -0.040 nan 8.250 nan 0.000 0.474 242 F N 2.108 122.098 119.950 0.067 0.000 2.469 242 F HA 0.184 4.712 4.527 0.001 0.000 0.332 242 F C 1.014 176.812 175.800 -0.002 0.000 1.103 242 F CA -0.720 57.307 58.000 0.046 0.000 0.979 242 F CB 1.578 40.596 39.000 0.031 0.000 1.137 242 F HN 0.274 nan 8.300 nan 0.000 0.463 243 V N 0.172 120.154 119.914 0.113 0.000 3.392 243 V HA 0.475 4.595 4.120 0.001 0.000 0.294 243 V C -0.828 175.231 176.094 -0.060 0.000 1.561 243 V CA -0.103 62.212 62.300 0.025 0.000 1.056 243 V CB 0.366 32.191 31.823 0.003 0.000 0.882 243 V HN 0.456 nan 8.190 nan 0.000 0.440 244 L N 2.116 123.276 121.223 -0.104 0.000 2.445 244 L HA 0.746 5.087 4.340 0.001 0.000 0.262 244 L C -2.909 173.764 176.870 -0.329 0.000 0.974 244 L CA -1.885 52.758 54.840 -0.328 0.000 0.822 244 L CB 2.303 44.117 42.059 -0.408 0.000 1.339 244 L HN -0.016 nan 8.230 nan 0.000 0.409 245 P HA 0.316 nan 4.420 nan 0.000 0.256 245 P C 0.036 177.100 177.300 -0.394 0.000 1.689 245 P CA 0.000 62.895 63.100 -0.342 0.000 1.124 245 P CB 0.600 32.159 31.700 -0.236 0.000 1.766 246 G N 1.660 110.238 108.800 -0.370 0.000 3.099 246 G HA2 0.626 4.587 3.960 0.001 0.000 0.151 246 G HA3 0.626 4.587 3.960 0.001 0.000 0.151 246 G C -1.215 173.320 174.900 -0.608 0.000 1.265 246 G CA -0.375 44.492 45.100 -0.387 0.000 0.981 246 G HN 0.278 nan 8.290 nan 0.000 0.601 247 Y N -1.898 118.313 120.300 -0.149 0.000 2.889 247 Y HA 0.520 5.071 4.550 0.001 0.000 0.317 247 Y C -0.461 175.225 175.900 -0.357 0.000 1.414 247 Y CA -1.142 56.849 58.100 -0.183 0.000 1.091 247 Y CB 1.433 39.834 38.460 -0.098 0.000 1.358 247 Y HN 0.412 nan 8.280 nan 0.000 0.487 248 N N 0.690 119.308 118.700 -0.137 0.000 2.518 248 N HA 0.411 5.152 4.740 0.001 0.000 0.254 248 N C -0.997 174.442 175.510 -0.119 0.000 0.979 248 N CA -0.482 52.363 53.050 -0.342 0.000 0.930 248 N CB 1.234 39.556 38.487 -0.275 0.000 1.152 248 N HN 0.567 nan 8.380 nan 0.000 0.505 249 V N 0.874 120.723 119.914 -0.107 0.000 3.017 249 V HA 0.494 4.615 4.120 0.001 0.000 0.354 249 V C 0.531 176.610 176.094 -0.025 0.000 1.389 249 V CA -0.711 61.557 62.300 -0.053 0.000 1.163 249 V CB -0.744 31.040 31.823 -0.064 0.000 1.178 249 V HN 0.350 nan 8.190 nan 0.000 0.547 250 R N 2.560 123.047 120.500 -0.022 0.000 2.623 250 R HA 0.349 4.689 4.340 0.001 0.000 0.271 250 R C -2.250 174.079 176.300 0.048 0.000 1.043 250 R CA -0.802 55.314 56.100 0.027 0.000 1.083 250 R CB 0.465 30.800 30.300 0.059 0.000 0.974 250 R HN 0.373 nan 8.270 nan 0.000 0.436 251 P HA 0.244 nan 4.420 nan 0.000 0.283 251 P C -0.707 176.644 177.300 0.085 0.000 1.278 251 P CA -0.538 62.603 63.100 0.069 0.000 0.834 251 P CB 0.744 32.487 31.700 0.073 0.000 1.150 252 L N 0.541 121.814 121.223 0.082 0.000 2.399 252 L HA 0.292 4.633 4.340 0.001 0.000 0.265 252 L C 1.962 178.892 176.870 0.100 0.000 1.089 252 L CA -0.714 54.189 54.840 0.104 0.000 0.802 252 L CB 0.174 42.295 42.059 0.102 0.000 1.180 252 L HN 0.288 nan 8.230 nan 0.000 0.454 253 E N 1.142 121.424 120.200 0.136 0.000 2.086 253 E HA -0.268 4.083 4.350 0.001 0.000 0.205 253 E C 1.927 178.569 176.600 0.070 0.000 1.027 253 E CA 2.008 58.494 56.400 0.144 0.000 0.830 253 E CB -0.172 29.636 29.700 0.180 0.000 0.751 253 E HN 0.619 nan 8.360 nan 0.000 0.456 254 M N -0.099 119.533 119.600 0.055 0.000 2.192 254 M HA -0.195 4.285 4.480 0.001 0.000 0.259 254 M C 2.179 178.416 176.300 -0.105 0.000 1.071 254 M CA 1.386 56.662 55.300 -0.040 0.000 1.082 254 M CB -0.077 32.527 32.600 0.007 0.000 1.373 254 M HN -0.070 nan 8.290 nan 0.000 0.408 255 S N -0.454 115.211 115.700 -0.058 0.000 2.470 255 S HA 0.040 4.510 4.470 0.001 0.000 0.225 255 S C 1.867 176.325 174.600 -0.237 0.000 1.006 255 S CA 0.881 59.020 58.200 -0.103 0.000 0.934 255 S CB -0.221 62.964 63.200 -0.025 0.000 0.778 255 S HN 0.684 nan 8.310 nan 0.000 0.517 256 G N 1.297 110.010 108.800 -0.145 0.000 2.408 256 G HA2 0.019 3.980 3.960 0.001 0.000 0.217 256 G HA3 0.019 3.980 3.960 0.001 0.000 0.217 256 G C 1.445 176.240 174.900 -0.175 0.000 1.150 256 G CA 0.815 45.835 45.100 -0.133 0.000 0.776 256 G HN 0.539 nan 8.290 nan 0.000 0.542 257 A N 0.577 123.272 122.820 -0.209 0.000 1.903 257 A HA 0.242 4.563 4.320 0.001 0.000 0.213 257 A C 2.335 179.697 177.584 -0.370 0.000 1.185 257 A CA 0.763 52.576 52.037 -0.373 0.000 0.628 257 A CB -0.262 18.261 19.000 -0.795 0.000 0.830 257 A HN 0.304 nan 8.150 nan 0.000 0.446 258 I N 0.137 120.463 120.570 -0.407 0.000 2.264 258 I HA -0.231 3.940 4.170 0.001 0.000 0.248 258 I C 2.667 178.558 176.117 -0.377 0.000 1.111 258 I CA 1.136 62.147 61.300 -0.482 0.000 1.382 258 I CB -0.495 37.197 38.000 -0.513 0.000 1.060 258 I HN 0.400 nan 8.210 nan 0.000 0.418 259 G N 1.094 109.626 108.800 -0.446 0.000 2.446 259 G HA2 -0.262 3.698 3.960 0.001 0.000 0.217 259 G HA3 -0.262 3.698 3.960 0.001 0.000 0.217 259 G C 1.669 176.504 174.900 -0.108 0.000 1.168 259 G CA 0.870 45.636 45.100 -0.557 0.000 0.771 259 G HN 0.289 nan 8.290 nan 0.000 0.551 260 I N 0.675 121.221 120.570 -0.041 0.000 2.087 260 I HA -0.230 3.940 4.170 0.001 0.000 0.240 260 I C 2.864 178.995 176.117 0.023 0.000 1.054 260 I CA 1.641 63.025 61.300 0.140 0.000 1.311 260 I CB -0.108 37.965 38.000 0.120 0.000 1.024 260 I HN 0.104 nan 8.210 nan 0.000 0.402 261 E N 0.304 120.454 120.200 -0.083 0.000 2.033 261 E HA -0.270 4.080 4.350 0.001 0.000 0.199 261 E C 2.158 178.700 176.600 -0.097 0.000 1.011 261 E CA 1.310 57.645 56.400 -0.107 0.000 0.815 261 E CB -0.628 28.960 29.700 -0.186 0.000 0.755 261 E HN 0.492 nan 8.360 nan 0.000 0.451 262 Q N 0.406 120.152 119.800 -0.089 0.000 2.133 262 Q HA -0.143 4.198 4.340 0.001 0.000 0.208 262 Q C 2.534 178.444 176.000 -0.149 0.000 0.991 262 Q CA 0.919 56.675 55.803 -0.079 0.000 0.867 262 Q CB -0.665 28.112 28.738 0.064 0.000 0.911 262 Q HN 0.357 nan 8.270 nan 0.000 0.417 263 L N 0.361 121.577 121.223 -0.012 0.000 2.012 263 L HA -0.243 4.098 4.340 0.001 0.000 0.210 263 L C 2.298 179.077 176.870 -0.153 0.000 1.073 263 L CA 1.550 56.364 54.840 -0.044 0.000 0.748 263 L CB -0.326 41.772 42.059 0.065 0.000 0.891 263 L HN 0.232 nan 8.230 nan 0.000 0.431 264 K N -0.329 120.000 120.400 -0.118 0.000 2.281 264 K HA -0.215 4.106 4.320 0.001 0.000 0.203 264 K C 2.014 178.507 176.600 -0.178 0.000 1.046 264 K CA 1.154 57.367 56.287 -0.123 0.000 0.938 264 K CB 0.004 32.458 32.500 -0.077 0.000 0.737 264 K HN 0.078 nan 8.250 nan 0.000 0.458 265 K N 0.184 120.407 120.400 -0.294 0.000 2.211 265 K HA 0.028 4.348 4.320 0.001 0.000 0.201 265 K C 1.569 177.748 176.600 -0.703 0.000 1.052 265 K CA 0.127 56.108 56.287 -0.510 0.000 0.973 265 K CB -0.017 31.961 32.500 -0.870 0.000 0.766 265 K HN -0.073 nan 8.250 nan 0.000 0.466 266 L N 1.916 122.794 121.223 -0.574 0.000 2.040 266 L HA -0.250 4.091 4.340 0.001 0.000 0.228 266 L C -1.216 175.592 176.870 -0.103 0.000 1.092 266 L CA 2.312 56.942 54.840 -0.351 0.000 0.805 266 L CB -1.021 40.924 42.059 -0.190 0.000 0.905 266 L HN 0.197 nan 8.230 nan 0.000 0.443 267 P HA -0.203 nan 4.420 nan 0.000 0.217 267 P C 1.447 178.802 177.300 0.092 0.000 1.148 267 P CA 1.714 64.811 63.100 -0.004 0.000 0.828 267 P CB 0.009 31.683 31.700 -0.043 0.000 0.783 268 R N -1.468 119.113 120.500 0.136 0.000 2.052 268 R HA 0.062 4.402 4.340 0.001 0.000 0.224 268 R C 2.377 178.890 176.300 0.356 0.000 1.149 268 R CA 0.892 57.129 56.100 0.229 0.000 0.962 268 R CB -1.328 29.136 30.300 0.273 0.000 0.856 268 R HN -0.007 nan 8.270 nan 0.000 0.433 269 F N 1.144 121.152 119.950 0.096 0.000 2.053 269 F HA -0.357 4.171 4.527 0.001 0.000 0.295 269 F C 2.115 178.003 175.800 0.146 0.000 1.102 269 F CA 1.155 59.230 58.000 0.125 0.000 1.225 269 F CB -0.963 38.129 39.000 0.154 0.000 0.961 269 F HN -0.016 nan 8.300 nan 0.000 0.495 270 I N -0.263 120.543 120.570 0.394 0.000 2.076 270 I HA -0.296 3.875 4.170 0.001 0.000 0.237 270 I C 2.532 178.790 176.117 0.236 0.000 1.059 270 I CA 1.581 63.054 61.300 0.289 0.000 1.317 270 I CB -1.861 36.270 38.000 0.219 0.000 1.037 270 I HN 0.064 nan 8.210 nan 0.000 0.398 271 S N 0.805 116.622 115.700 0.195 0.000 2.390 271 S HA -0.209 4.262 4.470 0.001 0.000 0.234 271 S C 2.256 176.960 174.600 0.172 0.000 1.063 271 S CA 1.918 60.219 58.200 0.168 0.000 1.108 271 S CB -0.760 62.522 63.200 0.137 0.000 0.975 271 S HN 0.297 nan 8.310 nan 0.000 0.442 272 V N 1.933 121.943 119.914 0.160 0.000 2.332 272 V HA -0.206 3.915 4.120 0.001 0.000 0.248 272 V C 2.495 178.659 176.094 0.116 0.000 1.055 272 V CA 1.759 64.132 62.300 0.120 0.000 1.038 272 V CB -0.650 31.218 31.823 0.076 0.000 0.651 272 V HN 0.402 nan 8.190 nan 0.000 0.450 273 R N -0.438 120.149 120.500 0.145 0.000 2.092 273 R HA -0.096 4.244 4.340 0.001 0.000 0.231 273 R C 2.528 178.943 176.300 0.193 0.000 1.119 273 R CA 1.245 57.432 56.100 0.144 0.000 0.970 273 R CB -0.331 30.089 30.300 0.201 0.000 0.864 273 R HN 0.477 nan 8.270 nan 0.000 0.440 274 R N 0.687 121.332 120.500 0.241 0.000 2.075 274 R HA -0.046 4.294 4.340 0.001 0.000 0.232 274 R C 2.279 178.677 176.300 0.165 0.000 1.126 274 R CA 1.074 57.326 56.100 0.253 0.000 0.963 274 R CB -0.049 30.425 30.300 0.290 0.000 0.858 274 R HN 0.106 nan 8.270 nan 0.000 0.435 275 K N 0.368 120.880 120.400 0.187 0.000 2.063 275 K HA -0.121 4.200 4.320 0.001 0.000 0.208 275 K C 1.756 178.541 176.600 0.308 0.000 1.048 275 K CA 1.198 57.620 56.287 0.225 0.000 0.928 275 K CB -0.200 32.448 32.500 0.247 0.000 0.713 275 K HN 0.146 nan 8.250 nan 0.000 0.442 276 N N 1.001 119.855 118.700 0.256 0.000 2.069 276 N HA -0.151 4.590 4.740 0.001 0.000 0.191 276 N C 1.757 177.424 175.510 0.262 0.000 1.031 276 N CA 1.424 54.648 53.050 0.290 0.000 0.852 276 N CB -0.457 38.133 38.487 0.171 0.000 1.018 276 N HN 0.180 nan 8.380 nan 0.000 0.423 277 A N 1.258 124.127 122.820 0.083 0.000 1.859 277 A HA -0.247 4.074 4.320 0.001 0.000 0.217 277 A C 2.150 179.624 177.584 -0.183 0.000 1.198 277 A CA 1.952 53.809 52.037 -0.301 0.000 0.629 277 A CB -0.931 17.454 19.000 -1.024 0.000 0.830 277 A HN 0.448 nan 8.150 nan 0.000 0.446 278 E N -1.704 118.468 120.200 -0.047 0.000 2.065 278 E HA -0.284 4.067 4.350 0.001 0.000 0.201 278 E C 1.916 178.564 176.600 0.080 0.000 1.016 278 E CA 1.918 58.340 56.400 0.037 0.000 0.818 278 E CB -0.365 29.396 29.700 0.102 0.000 0.749 278 E HN 0.700 nan 8.360 nan 0.000 0.453 279 Y N 0.288 120.615 120.300 0.044 0.000 2.097 279 Y HA -0.299 4.252 4.550 0.001 0.000 0.282 279 Y C 2.095 178.018 175.900 0.038 0.000 1.152 279 Y CA 2.257 60.381 58.100 0.040 0.000 1.136 279 Y CB -0.745 37.805 38.460 0.150 0.000 0.975 279 Y HN 0.214 nan 8.280 nan 0.000 0.498 280 F N 0.054 119.975 119.950 -0.048 0.000 2.161 280 F HA -0.253 4.274 4.527 0.001 0.000 0.300 280 F C 1.635 177.319 175.800 -0.192 0.000 1.089 280 F CA 1.791 59.631 58.000 -0.266 0.000 1.282 280 F CB -0.606 37.884 39.000 -0.851 0.000 1.010 280 F HN 0.069 nan 8.300 nan 0.000 0.485 281 L N 0.360 121.423 121.223 -0.267 0.000 1.973 281 L HA -0.183 4.158 4.340 0.001 0.000 0.208 281 L C 2.261 178.996 176.870 -0.225 0.000 1.073 281 L CA 1.913 56.586 54.840 -0.278 0.000 0.746 281 L CB -1.339 40.676 42.059 -0.075 0.000 0.891 281 L HN 0.096 nan 8.230 nan 0.000 0.433 282 D N 0.289 120.587 120.400 -0.170 0.000 2.269 282 D HA -0.285 4.356 4.640 0.001 0.000 0.191 282 D C 2.166 178.323 176.300 -0.238 0.000 1.007 282 D CA 1.814 55.705 54.000 -0.180 0.000 0.855 282 D CB 0.006 40.687 40.800 -0.198 0.000 0.979 282 D HN 0.059 nan 8.370 nan 0.000 0.452 283 K N -1.183 119.015 120.400 -0.336 0.000 2.189 283 K HA -0.191 4.130 4.320 0.001 0.000 0.207 283 K C 1.561 177.934 176.600 -0.379 0.000 1.046 283 K CA 1.049 57.125 56.287 -0.351 0.000 0.928 283 K CB -0.230 32.065 32.500 -0.341 0.000 0.720 283 K HN 0.334 nan 8.250 nan 0.000 0.458 284 F N 0.218 119.915 119.950 -0.421 0.000 2.682 284 F HA 0.142 4.670 4.527 0.001 0.000 0.308 284 F C 1.813 177.506 175.800 -0.179 0.000 1.093 284 F CA -0.230 57.597 58.000 -0.288 0.000 1.244 284 F CB 0.225 38.901 39.000 -0.540 0.000 1.052 284 F HN -0.170 nan 8.300 nan 0.000 0.573 285 K N 0.515 120.874 120.400 -0.067 0.000 2.090 285 K HA -0.240 4.080 4.320 0.001 0.000 0.218 285 K C 0.135 176.729 176.600 -0.011 0.000 1.055 285 K CA 2.070 58.334 56.287 -0.038 0.000 0.941 285 K CB -0.235 32.223 32.500 -0.069 0.000 0.722 285 K HN 0.214 nan 8.250 nan 0.000 0.458 286 D N 0.054 120.418 120.400 -0.061 0.000 3.058 286 D HA 0.016 4.657 4.640 0.001 0.000 0.272 286 D C -0.250 175.998 176.300 -0.087 0.000 1.350 286 D CA -0.078 53.888 54.000 -0.057 0.000 0.863 286 D CB -0.048 40.707 40.800 -0.074 0.000 1.064 286 D HN 0.211 nan 8.370 nan 0.000 0.488 287 H N 1.309 120.329 119.070 -0.085 0.000 2.848 287 H HA 0.039 4.596 4.556 0.001 0.000 0.341 287 H C -1.468 173.829 175.328 -0.053 0.000 1.060 287 H CA -0.752 55.221 56.048 -0.125 0.000 1.444 287 H CB 1.613 31.284 29.762 -0.152 0.000 1.446 287 H HN -0.062 nan 8.280 nan 0.000 0.583 288 P HA -0.056 nan 4.420 nan 0.000 0.233 288 P C -0.336 177.213 177.300 0.415 0.000 1.167 288 P CA 1.171 64.403 63.100 0.219 0.000 0.770 288 P CB 0.092 31.934 31.700 0.237 0.000 0.837 289 Y N -4.958 115.484 120.300 0.237 0.000 2.922 289 Y HA 0.370 4.920 4.550 0.001 0.000 0.294 289 Y C -0.428 175.555 175.900 0.139 0.000 0.979 289 Y CA -0.932 57.262 58.100 0.156 0.000 1.228 289 Y CB -0.601 37.928 38.460 0.114 0.000 1.425 289 Y HN -0.320 nan 8.280 nan 0.000 0.588 290 L N 2.493 123.563 121.223 -0.254 0.000 2.333 290 L HA 0.585 4.926 4.340 0.001 0.000 0.280 290 L C -0.934 175.996 176.870 0.100 0.000 1.004 290 L CA -0.718 54.025 54.840 -0.162 0.000 0.820 290 L CB 1.607 43.358 42.059 -0.513 0.000 1.247 290 L HN -0.013 nan 8.230 nan 0.000 0.416 291 D N 1.874 122.382 120.400 0.180 0.000 2.168 291 D HA 0.468 5.109 4.640 0.001 0.000 0.246 291 D C -0.510 175.934 176.300 0.240 0.000 1.050 291 D CA -0.177 53.938 54.000 0.191 0.000 0.857 291 D CB 2.742 43.640 40.800 0.162 0.000 1.169 291 D HN 0.011 nan 8.370 nan 0.000 0.453 292 V N 2.137 122.186 119.914 0.224 0.000 2.713 292 V HA 0.210 4.330 4.120 0.001 0.000 0.307 292 V C 0.499 176.741 176.094 0.247 0.000 1.052 292 V CA -0.829 61.619 62.300 0.247 0.000 0.967 292 V CB 1.700 33.660 31.823 0.228 0.000 1.019 292 V HN 0.463 nan 8.190 nan 0.000 0.459 293 Q N 2.494 122.469 119.800 0.292 0.000 2.263 293 Q HA 0.004 4.344 4.340 0.001 0.000 0.289 293 Q C 0.061 176.199 176.000 0.229 0.000 1.061 293 Q CA 0.306 56.246 55.803 0.228 0.000 0.927 293 Q CB 0.421 29.277 28.738 0.197 0.000 1.154 293 Q HN 0.706 nan 8.270 nan 0.000 0.378 294 Q N 3.604 123.485 119.800 0.135 0.000 2.295 294 Q HA 0.018 4.359 4.340 0.001 0.000 0.259 294 Q C -0.775 175.267 176.000 0.070 0.000 0.976 294 Q CA -0.065 55.812 55.803 0.125 0.000 0.923 294 Q CB 0.818 29.606 28.738 0.084 0.000 1.185 294 Q HN 0.679 nan 8.270 nan 0.000 0.410 295 E N 2.776 123.045 120.200 0.114 0.000 2.360 295 E HA 0.121 4.472 4.350 0.001 0.000 0.269 295 E C -1.159 175.465 176.600 0.039 0.000 1.022 295 E CA -0.071 56.344 56.400 0.025 0.000 0.887 295 E CB 0.827 30.633 29.700 0.176 0.000 0.990 295 E HN 0.452 nan 8.360 nan 0.000 0.426 296 T N 3.823 118.375 114.554 -0.004 0.000 2.815 296 T HA 0.541 4.892 4.350 0.001 0.000 0.289 296 T C 0.242 175.032 174.700 0.150 0.000 1.000 296 T CA -0.170 61.968 62.100 0.065 0.000 0.958 296 T CB 1.221 70.083 68.868 -0.011 0.000 0.944 296 T HN 0.922 nan 8.240 nan 0.000 0.442 297 G N 3.593 112.527 108.800 0.223 0.000 2.566 297 G HA2 -0.230 3.731 3.960 0.001 0.000 0.280 297 G HA3 -0.230 3.731 3.960 0.001 0.000 0.280 297 G C -0.546 174.449 174.900 0.158 0.000 1.225 297 G CA -0.371 44.863 45.100 0.223 0.000 0.966 297 G HN 0.778 nan 8.290 nan 0.000 0.560 298 E N 0.928 121.225 120.200 0.161 0.000 1.993 298 E HA 0.431 4.782 4.350 0.001 0.000 0.271 298 E C 0.068 176.726 176.600 0.096 0.000 1.008 298 E CA 0.106 56.594 56.400 0.148 0.000 0.814 298 E CB 1.160 30.951 29.700 0.151 0.000 1.098 298 E HN 0.511 nan 8.360 nan 0.000 0.407 299 S N 1.841 117.534 115.700 -0.011 0.000 2.533 299 S HA -0.001 4.470 4.470 0.001 0.000 0.282 299 S C 1.149 175.676 174.600 -0.121 0.000 1.304 299 S CA -0.404 57.634 58.200 -0.270 0.000 1.063 299 S CB 0.516 63.157 63.200 -0.931 0.000 0.881 299 S HN 0.523 nan 8.310 nan 0.000 0.493 300 S N 4.155 119.837 115.700 -0.031 0.000 2.671 300 S HA 0.061 4.531 4.470 0.001 0.000 0.220 300 S C -0.071 174.737 174.600 0.346 0.000 0.951 300 S CA -0.507 57.794 58.200 0.169 0.000 0.932 300 S CB -0.959 62.267 63.200 0.042 0.000 0.777 300 S HN 0.897 nan 8.310 nan 0.000 0.508 301 W N 0.773 122.190 121.300 0.194 0.000 7.006 301 W HA -0.282 4.379 4.660 0.001 0.000 0.427 301 W C 0.655 177.195 176.519 0.034 0.000 1.736 301 W CA -0.041 57.361 57.345 0.095 0.000 1.135 301 W CB -2.483 27.002 29.460 0.042 0.000 2.954 301 W HN 0.467 nan 8.180 nan 0.000 1.512 302 F N 0.954 120.973 119.950 0.115 0.000 2.115 302 F HA -0.007 4.521 4.527 0.001 0.000 0.300 302 F C 1.698 177.451 175.800 -0.079 0.000 1.092 302 F CA 2.561 60.562 58.000 0.001 0.000 1.245 302 F CB -0.196 38.823 39.000 0.032 0.000 0.995 302 F HN 0.086 nan 8.300 nan 0.000 0.481 303 G N -2.386 106.353 108.800 -0.102 0.000 2.554 303 G HA2 0.424 4.384 3.960 0.001 0.000 0.306 303 G HA3 0.424 4.384 3.960 0.001 0.000 0.306 303 G C -1.947 172.638 174.900 -0.526 0.000 1.320 303 G CA -0.813 43.901 45.100 -0.643 0.000 0.800 303 G HN -0.076 nan 8.290 nan 0.000 0.481 304 F N 1.841 121.480 119.950 -0.519 0.000 2.402 304 F HA 0.599 5.126 4.527 0.001 0.000 0.355 304 F C 0.898 176.460 175.800 -0.398 0.000 1.123 304 F CA -1.152 56.501 58.000 -0.578 0.000 1.021 304 F CB 1.911 40.149 39.000 -1.270 0.000 1.160 304 F HN 0.455 nan 8.300 nan 0.000 0.451 305 S N 2.400 118.133 115.700 0.055 0.000 2.616 305 S HA 0.803 5.273 4.470 0.001 0.000 0.277 305 S C -1.043 173.428 174.600 -0.215 0.000 1.234 305 S CA -0.438 57.801 58.200 0.065 0.000 1.028 305 S CB 0.993 64.284 63.200 0.151 0.000 0.988 305 S HN 0.291 nan 8.310 nan 0.000 0.522 306 F N 0.920 120.984 119.950 0.190 0.000 2.561 306 F HA 0.557 5.085 4.527 0.001 0.000 0.313 306 F C -0.400 175.474 175.800 0.124 0.000 1.126 306 F CA -1.212 56.862 58.000 0.123 0.000 0.918 306 F CB 1.875 40.907 39.000 0.053 0.000 1.199 306 F HN 0.438 nan 8.300 nan 0.000 0.444 307 I N 4.805 125.573 120.570 0.330 0.000 2.418 307 I HA 0.332 4.502 4.170 0.001 0.000 0.287 307 I C 0.016 176.296 176.117 0.271 0.000 1.008 307 I CA -0.597 60.873 61.300 0.285 0.000 1.104 307 I CB 1.636 39.811 38.000 0.291 0.000 1.264 307 I HN 0.488 nan 8.210 nan 0.000 0.438 308 I N 6.001 126.732 120.570 0.268 0.000 2.662 308 I HA -0.017 4.154 4.170 0.001 0.000 0.285 308 I C 0.967 177.299 176.117 0.358 0.000 1.161 308 I CA -0.098 61.370 61.300 0.281 0.000 1.415 308 I CB 0.002 38.133 38.000 0.220 0.000 1.385 308 I HN 0.429 nan 8.210 nan 0.000 0.552 309 K N 5.563 126.133 120.400 0.283 0.000 2.414 309 K HA 0.039 4.360 4.320 0.001 0.000 0.272 309 K C 0.054 176.793 176.600 0.232 0.000 0.993 309 K CA -0.277 56.142 56.287 0.219 0.000 0.964 309 K CB 0.452 33.065 32.500 0.188 0.000 0.925 309 K HN 0.360 nan 8.250 nan 0.000 0.487 310 K N 1.865 122.351 120.400 0.143 0.000 2.412 310 K HA -0.080 4.240 4.320 0.001 0.000 0.281 310 K C -0.622 176.043 176.600 0.109 0.000 1.027 310 K CA 0.585 56.954 56.287 0.136 0.000 0.989 310 K CB 0.323 32.825 32.500 0.003 0.000 0.935 310 K HN 0.562 nan 8.250 nan 0.000 0.475 311 D N 1.143 121.611 120.400 0.114 0.000 3.110 311 D HA -0.142 4.498 4.640 0.001 0.000 0.214 311 D C -0.027 176.314 176.300 0.067 0.000 1.112 311 D CA 1.539 55.584 54.000 0.075 0.000 0.927 311 D CB -1.465 39.367 40.800 0.054 0.000 1.095 311 D HN 0.509 nan 8.370 nan 0.000 0.429 312 S N -1.265 114.487 115.700 0.087 0.000 2.557 312 S HA 0.410 4.881 4.470 0.001 0.000 0.223 312 S C 1.802 176.404 174.600 0.004 0.000 0.969 312 S CA 0.777 59.011 58.200 0.057 0.000 0.927 312 S CB 0.687 63.958 63.200 0.119 0.000 0.806 312 S HN 0.880 nan 8.310 nan 0.000 0.489 313 G N 1.057 109.869 108.800 0.021 0.000 2.280 313 G HA2 -0.271 3.690 3.960 0.001 0.000 0.282 313 G HA3 -0.271 3.690 3.960 0.001 0.000 0.282 313 G C 0.183 175.065 174.900 -0.029 0.000 1.000 313 G CA 0.649 45.747 45.100 -0.003 0.000 0.751 313 G HN 0.706 nan 8.290 nan 0.000 0.515 314 V N 2.170 122.065 119.914 -0.032 0.000 2.785 314 V HA 0.646 4.767 4.120 0.001 0.000 0.300 314 V C 0.822 176.915 176.094 -0.000 0.000 1.062 314 V CA -0.414 61.855 62.300 -0.051 0.000 1.029 314 V CB 1.649 33.434 31.823 -0.064 0.000 1.024 314 V HN 0.519 nan 8.190 nan 0.000 0.477 315 I N 1.329 121.897 120.570 -0.004 0.000 2.569 315 I HA 0.545 4.715 4.170 0.001 0.000 0.296 315 I C 0.871 176.997 176.117 0.015 0.000 1.028 315 I CA -0.898 60.403 61.300 0.002 0.000 1.082 315 I CB 1.437 39.434 38.000 -0.006 0.000 1.264 315 I HN 0.583 nan 8.210 nan 0.000 0.429 316 R N 4.005 124.512 120.500 0.013 0.000 2.132 316 R HA -0.172 4.168 4.340 0.001 0.000 0.233 316 R C 1.823 178.140 176.300 0.028 0.000 1.125 316 R CA 2.849 58.965 56.100 0.026 0.000 0.914 316 R CB -0.078 30.230 30.300 0.013 0.000 0.845 316 R HN 0.747 nan 8.270 nan 0.000 0.431 317 K N 0.233 120.643 120.400 0.018 0.000 2.097 317 K HA -0.315 4.006 4.320 0.001 0.000 0.214 317 K C 2.209 178.821 176.600 0.020 0.000 1.052 317 K CA 2.316 58.614 56.287 0.019 0.000 0.932 317 K CB -0.370 32.136 32.500 0.011 0.000 0.716 317 K HN 0.351 nan 8.250 nan 0.000 0.455 318 Q N 0.980 120.788 119.800 0.015 0.000 2.170 318 Q HA -0.089 4.251 4.340 0.001 0.000 0.203 318 Q C 2.026 178.037 176.000 0.017 0.000 0.976 318 Q CA 1.062 56.872 55.803 0.012 0.000 0.858 318 Q CB 0.045 28.784 28.738 0.002 0.000 0.907 318 Q HN 0.344 nan 8.270 nan 0.000 0.433 319 L N -1.027 120.212 121.223 0.026 0.000 2.131 319 L HA -0.095 4.246 4.340 0.001 0.000 0.206 319 L C 2.235 179.121 176.870 0.026 0.000 1.087 319 L CA 0.411 55.268 54.840 0.028 0.000 0.767 319 L CB -0.344 41.740 42.059 0.042 0.000 0.917 319 L HN 0.118 nan 8.230 nan 0.000 0.441 320 V N 0.117 120.052 119.914 0.035 0.000 2.287 320 V HA -0.308 3.813 4.120 0.001 0.000 0.248 320 V C 2.406 178.519 176.094 0.032 0.000 1.053 320 V CA 1.878 64.202 62.300 0.041 0.000 1.027 320 V CB -0.452 31.398 31.823 0.045 0.000 0.646 320 V HN 0.437 nan 8.190 nan 0.000 0.447 321 E N 0.463 120.679 120.200 0.027 0.000 2.013 321 E HA -0.281 4.070 4.350 0.001 0.000 0.202 321 E C 2.110 178.723 176.600 0.022 0.000 1.018 321 E CA 2.054 58.468 56.400 0.024 0.000 0.834 321 E CB -0.291 29.420 29.700 0.019 0.000 0.770 321 E HN 0.684 nan 8.360 nan 0.000 0.459 322 N N -0.109 118.601 118.700 0.017 0.000 2.096 322 N HA -0.238 4.503 4.740 0.001 0.000 0.195 322 N C 1.922 177.437 175.510 0.007 0.000 1.017 322 N CA 1.285 54.342 53.050 0.012 0.000 0.870 322 N CB -0.154 38.335 38.487 0.003 0.000 1.024 322 N HN 0.133 nan 8.380 nan 0.000 0.434 323 L N 0.422 121.648 121.223 0.004 0.000 2.056 323 L HA -0.144 4.197 4.340 0.001 0.000 0.207 323 L C 1.647 178.534 176.870 0.029 0.000 1.078 323 L CA 1.274 56.115 54.840 0.001 0.000 0.749 323 L CB -0.585 41.477 42.059 0.006 0.000 0.901 323 L HN 0.278 nan 8.230 nan 0.000 0.433 324 N N -0.255 118.467 118.700 0.037 0.000 2.058 324 N HA -0.151 4.590 4.740 0.001 0.000 0.191 324 N C 1.581 177.122 175.510 0.051 0.000 1.037 324 N CA 1.302 54.379 53.050 0.045 0.000 0.848 324 N CB -0.212 38.299 38.487 0.041 0.000 1.021 324 N HN 0.074 nan 8.380 nan 0.000 0.422 325 S N -0.465 115.262 115.700 0.046 0.000 2.626 325 S HA 0.036 4.507 4.470 0.001 0.000 0.245 325 S C 1.167 175.813 174.600 0.076 0.000 0.973 325 S CA 0.670 58.901 58.200 0.052 0.000 0.959 325 S CB -0.171 63.054 63.200 0.042 0.000 0.762 325 S HN 0.499 nan 8.310 nan 0.000 0.539 326 A N -0.727 122.149 122.820 0.093 0.000 2.600 326 A HA 0.611 4.932 4.320 0.001 0.000 0.252 326 A C 1.272 178.986 177.584 0.217 0.000 1.200 326 A CA 0.387 52.527 52.037 0.170 0.000 0.981 326 A CB 0.148 19.228 19.000 0.133 0.000 1.207 326 A HN 0.778 nan 8.150 nan 0.000 0.577 327 G N -0.100 108.781 108.800 0.136 0.000 2.159 327 G HA2 -0.156 3.805 3.960 0.001 0.000 0.227 327 G HA3 -0.156 3.805 3.960 0.001 0.000 0.227 327 G C -0.049 174.926 174.900 0.125 0.000 0.986 327 G CA 0.109 45.285 45.100 0.127 0.000 0.651 327 G HN 0.604 nan 8.290 nan 0.000 0.523 328 I N 1.494 122.126 120.570 0.103 0.000 2.330 328 I HA 0.341 4.512 4.170 0.001 0.000 0.286 328 I C 0.480 176.626 176.117 0.047 0.000 1.025 328 I CA -0.721 60.624 61.300 0.075 0.000 1.197 328 I CB 1.434 39.465 38.000 0.051 0.000 1.358 328 I HN 0.267 nan 8.210 nan 0.000 0.467 329 E N 7.038 127.261 120.200 0.038 0.000 2.265 329 E HA 0.245 4.595 4.350 0.001 0.000 0.272 329 E C -0.685 175.920 176.600 0.008 0.000 1.067 329 E CA -0.551 55.865 56.400 0.028 0.000 0.900 329 E CB 0.766 30.480 29.700 0.023 0.000 1.017 329 E HN 0.793 nan 8.360 nan 0.000 0.431 330 C N 4.043 123.362 119.300 0.032 0.000 2.707 330 C HA 0.907 5.368 4.460 0.001 0.000 0.313 330 C C -0.532 174.509 174.990 0.085 0.000 1.209 330 C CA -0.892 58.152 59.018 0.044 0.000 1.635 330 C CB 1.077 28.861 27.740 0.075 0.000 2.206 330 C HN 1.049 nan 8.230 nan 0.000 0.485 331 R N 1.375 121.957 120.500 0.137 0.000 2.831 331 R HA 0.847 5.188 4.340 0.001 0.000 0.266 331 R C -3.223 173.204 176.300 0.211 0.000 1.051 331 R CA -1.375 54.828 56.100 0.172 0.000 0.943 331 R CB 0.598 31.025 30.300 0.212 0.000 1.228 331 R HN 0.418 nan 8.270 nan 0.000 0.467 332 P HA 0.086 nan 4.420 nan 0.000 0.280 332 P C -0.390 177.016 177.300 0.175 0.000 1.278 332 P CA -0.328 62.863 63.100 0.153 0.000 0.787 332 P CB 0.385 32.152 31.700 0.111 0.000 1.163 333 I N 0.603 121.244 120.570 0.119 0.000 2.322 333 I HA -0.007 4.164 4.170 0.001 0.000 0.292 333 I C 0.858 176.985 176.117 0.017 0.000 1.060 333 I CA 0.088 61.416 61.300 0.046 0.000 1.309 333 I CB -0.263 37.772 38.000 0.059 0.000 1.415 333 I HN 0.218 nan 8.210 nan 0.000 0.492 334 V N 4.086 123.978 119.914 -0.037 0.000 0.684 334 V HA -0.455 3.666 4.120 0.001 0.000 0.092 334 V C 1.208 177.400 176.094 0.163 0.000 0.885 334 V CA 2.462 64.806 62.300 0.073 0.000 3.119 334 V CB -1.599 30.262 31.823 0.064 0.000 0.252 334 V HN 0.947 nan 8.190 nan 0.000 0.198 335 T N -1.951 112.680 114.554 0.129 0.000 3.275 335 T HA 0.562 4.912 4.350 0.001 0.000 0.298 335 T C 0.939 175.673 174.700 0.057 0.000 0.988 335 T CA 1.231 63.382 62.100 0.085 0.000 0.936 335 T CB 0.488 69.358 68.868 0.004 0.000 1.159 335 T HN 2.631 nan 8.240 nan 0.000 0.519 336 G N 2.871 111.711 108.800 0.066 0.000 2.611 336 G HA2 -0.338 3.623 3.960 0.001 0.000 0.301 336 G HA3 -0.338 3.623 3.960 0.001 0.000 0.301 336 G C -0.117 174.817 174.900 0.057 0.000 1.233 336 G CA 0.116 45.247 45.100 0.051 0.000 0.993 336 G HN 0.816 nan 8.290 nan 0.000 0.553 337 N N 1.207 119.920 118.700 0.022 0.000 2.399 337 N HA 0.359 5.100 4.740 0.001 0.000 0.259 337 N C 0.760 176.251 175.510 -0.031 0.000 1.160 337 N CA -0.098 52.955 53.050 0.006 0.000 0.946 337 N CB 0.088 38.557 38.487 -0.029 0.000 1.156 337 N HN 0.432 nan 8.380 nan 0.000 0.489 338 F N 3.841 123.689 119.950 -0.169 0.000 2.502 338 F HA 0.021 4.549 4.527 0.001 0.000 0.298 338 F C 1.514 177.086 175.800 -0.380 0.000 1.111 338 F CA 0.429 58.258 58.000 -0.286 0.000 1.445 338 F CB 0.359 39.115 39.000 -0.406 0.000 1.081 338 F HN 0.474 nan 8.300 nan 0.000 0.558 339 L N 1.005 122.070 121.223 -0.263 0.000 2.376 339 L HA -0.134 4.207 4.340 0.001 0.000 0.219 339 L C 2.298 178.996 176.870 -0.286 0.000 1.133 339 L CA 1.375 56.008 54.840 -0.346 0.000 0.816 339 L CB -1.263 40.624 42.059 -0.286 0.000 0.933 339 L HN 0.316 nan 8.230 nan 0.000 0.449 340 K N -1.293 118.949 120.400 -0.262 0.000 2.459 340 K HA -0.027 4.293 4.320 0.001 0.000 0.193 340 K C 0.309 176.751 176.600 -0.265 0.000 1.030 340 K CA 0.269 56.429 56.287 -0.212 0.000 1.026 340 K CB -0.080 32.326 32.500 -0.157 0.000 0.809 340 K HN 0.210 nan 8.250 nan 0.000 0.504 341 N N 2.947 121.393 118.700 -0.422 0.000 3.303 341 N HA 0.012 4.753 4.740 0.001 0.000 0.304 341 N C 0.069 175.374 175.510 -0.342 0.000 1.302 341 N CA 0.214 53.003 53.050 -0.435 0.000 1.213 341 N CB 0.888 38.936 38.487 -0.731 0.000 1.481 341 N HN 0.249 nan 8.380 nan 0.000 0.546 342 T N -0.192 114.228 114.554 -0.224 0.000 2.620 342 T HA -0.223 4.128 4.350 0.001 0.000 0.267 342 T C 1.188 175.826 174.700 -0.104 0.000 1.044 342 T CA 1.263 63.273 62.100 -0.151 0.000 1.161 342 T CB -0.071 68.742 68.868 -0.092 0.000 0.862 342 T HN 0.335 nan 8.240 nan 0.000 0.438 343 D N 0.552 120.905 120.400 -0.078 0.000 2.170 343 D HA -0.102 4.539 4.640 0.001 0.000 0.193 343 D C 2.171 178.512 176.300 0.069 0.000 1.004 343 D CA 0.947 54.940 54.000 -0.012 0.000 0.860 343 D CB -0.629 40.163 40.800 -0.013 0.000 0.931 343 D HN 0.272 nan 8.370 nan 0.000 0.448 344 V N 0.500 120.430 119.914 0.027 0.000 2.788 344 V HA -0.113 4.008 4.120 0.001 0.000 0.251 344 V C 2.142 178.397 176.094 0.269 0.000 1.068 344 V CA 0.476 62.878 62.300 0.169 0.000 1.090 344 V CB -0.008 31.882 31.823 0.112 0.000 0.710 344 V HN 0.071 nan 8.190 nan 0.000 0.467 345 L N 0.101 121.302 121.223 -0.037 0.000 2.191 345 L HA -0.152 4.189 4.340 0.001 0.000 0.212 345 L C 2.266 179.089 176.870 -0.077 0.000 1.103 345 L CA 1.710 56.392 54.840 -0.263 0.000 0.769 345 L CB -1.308 40.448 42.059 -0.504 0.000 0.908 345 L HN 0.300 nan 8.230 nan 0.000 0.438 346 K N -1.358 119.033 120.400 -0.014 0.000 2.189 346 K HA -0.237 4.083 4.320 0.001 0.000 0.207 346 K C 1.845 178.341 176.600 -0.174 0.000 1.046 346 K CA 1.778 57.987 56.287 -0.129 0.000 0.928 346 K CB -0.192 32.145 32.500 -0.271 0.000 0.720 346 K HN 0.315 nan 8.250 nan 0.000 0.458 347 Y N -1.567 118.799 120.300 0.109 0.000 2.448 347 Y HA 0.120 4.671 4.550 0.001 0.000 0.289 347 Y C 0.659 176.585 175.900 0.044 0.000 1.114 347 Y CA -0.273 57.854 58.100 0.046 0.000 1.235 347 Y CB 0.076 38.492 38.460 -0.072 0.000 1.045 347 Y HN -0.154 nan 8.280 nan 0.000 0.554 348 F N 0.402 120.405 119.950 0.088 0.000 2.239 348 F HA 0.227 4.755 4.527 0.001 0.000 0.288 348 F C 0.377 176.261 175.800 0.140 0.000 1.225 348 F CA -0.892 57.171 58.000 0.104 0.000 1.162 348 F CB 0.108 39.159 39.000 0.086 0.000 1.484 348 F HN -0.239 nan 8.300 nan 0.000 0.512 349 D N -0.518 120.146 120.400 0.439 0.000 2.400 349 D HA 0.166 4.807 4.640 0.001 0.000 0.272 349 D C -1.340 175.238 176.300 0.463 0.000 1.220 349 D CA -0.318 53.898 54.000 0.360 0.000 0.897 349 D CB -0.237 40.697 40.800 0.223 0.000 1.134 349 D HN 0.265 nan 8.370 nan 0.000 0.507 350 Y N 0.144 120.599 120.300 0.257 0.000 2.631 350 Y HA 0.866 5.416 4.550 0.001 0.000 0.328 350 Y C -0.423 175.600 175.900 0.204 0.000 1.118 350 Y CA -1.569 56.695 58.100 0.273 0.000 1.206 350 Y CB 0.793 39.528 38.460 0.457 0.000 1.337 350 Y HN 0.030 nan 8.280 nan 0.000 0.515 351 T N 0.085 114.712 114.554 0.121 0.000 2.853 351 T HA 0.661 5.012 4.350 0.001 0.000 0.311 351 T C -2.222 172.530 174.700 0.087 0.000 1.307 351 T CA -0.577 61.503 62.100 -0.033 0.000 1.019 351 T CB 1.149 70.044 68.868 0.045 0.000 1.264 351 T HN 0.719 nan 8.240 nan 0.000 0.497 352 V N 3.620 123.540 119.914 0.009 0.000 2.540 352 V HA 0.450 4.571 4.120 0.001 0.000 0.302 352 V C -0.478 175.676 176.094 0.100 0.000 1.035 352 V CA -0.889 61.466 62.300 0.093 0.000 0.873 352 V CB 1.293 33.108 31.823 -0.014 0.000 0.992 352 V HN 1.035 nan 8.190 nan 0.000 0.428 353 H N 6.322 125.429 119.070 0.061 0.000 2.800 353 H HA 0.319 4.875 4.556 0.001 0.000 0.291 353 H C 0.821 176.161 175.328 0.020 0.000 1.076 353 H CA 1.278 57.345 56.048 0.031 0.000 1.452 353 H CB 0.146 29.928 29.762 0.034 0.000 1.461 353 H HN 0.816 nan 8.280 nan 0.000 0.488 354 N N 3.214 121.648 118.700 -0.443 0.000 1.742 354 N HA -0.329 4.412 4.740 0.001 0.000 0.162 354 N C -0.711 174.710 175.510 -0.149 0.000 0.678 354 N CA 2.222 55.063 53.050 -0.347 0.000 1.210 354 N CB -1.077 37.143 38.487 -0.445 0.000 1.358 354 N HN 0.892 nan 8.380 nan 0.000 0.440 355 N N -1.048 117.592 118.700 -0.099 0.000 2.697 355 N HA 0.558 5.299 4.740 0.001 0.000 0.272 355 N C -0.702 174.804 175.510 -0.008 0.000 1.381 355 N CA -0.001 53.021 53.050 -0.046 0.000 0.797 355 N CB 1.442 39.905 38.487 -0.040 0.000 1.523 355 N HN 0.691 nan 8.380 nan 0.000 0.518 356 V N -2.914 117.000 119.914 -0.001 0.000 2.562 356 V HA 0.454 4.574 4.120 0.001 0.000 0.274 356 V C -0.460 175.650 176.094 0.027 0.000 1.075 356 V CA -0.544 61.769 62.300 0.022 0.000 1.204 356 V CB 0.065 31.895 31.823 0.012 0.000 1.478 356 V HN 0.523 nan 8.190 nan 0.000 0.622 357 D N 1.821 122.238 120.400 0.029 0.000 2.097 357 D HA -0.127 4.514 4.640 0.001 0.000 0.195 357 D C 1.746 178.096 176.300 0.083 0.000 0.989 357 D CA 2.017 56.045 54.000 0.046 0.000 0.827 357 D CB 0.008 40.825 40.800 0.028 0.000 0.966 357 D HN 0.546 nan 8.370 nan 0.000 0.456 358 N N 0.827 119.569 118.700 0.069 0.000 2.043 358 N HA -0.121 4.620 4.740 0.001 0.000 0.193 358 N C 1.709 177.291 175.510 0.120 0.000 1.037 358 N CA 1.505 54.611 53.050 0.094 0.000 0.851 358 N CB -0.698 37.824 38.487 0.059 0.000 1.027 358 N HN 0.150 nan 8.380 nan 0.000 0.422 359 A N 1.759 124.629 122.820 0.084 0.000 1.870 359 A HA -0.300 4.020 4.320 0.001 0.000 0.219 359 A C 2.040 179.668 177.584 0.075 0.000 1.224 359 A CA 2.392 54.473 52.037 0.074 0.000 0.650 359 A CB -1.004 18.028 19.000 0.052 0.000 0.836 359 A HN 0.588 nan 8.150 nan 0.000 0.454 360 E N -1.849 118.388 120.200 0.062 0.000 2.118 360 E HA -0.265 4.085 4.350 0.001 0.000 0.195 360 E C 1.969 178.610 176.600 0.067 0.000 0.992 360 E CA 1.513 57.940 56.400 0.045 0.000 0.804 360 E CB -0.546 29.171 29.700 0.029 0.000 0.741 360 E HN 0.758 nan 8.360 nan 0.000 0.458 361 Y N 2.331 122.644 120.300 0.021 0.000 2.053 361 Y HA -0.280 4.271 4.550 0.001 0.000 0.277 361 Y C 2.434 178.360 175.900 0.042 0.000 1.159 361 Y CA 1.996 60.115 58.100 0.032 0.000 1.125 361 Y CB -0.478 38.003 38.460 0.036 0.000 0.969 361 Y HN 0.093 nan 8.280 nan 0.000 0.492 362 L N 0.081 121.414 121.223 0.184 0.000 2.137 362 L HA -0.277 4.064 4.340 0.001 0.000 0.213 362 L C 1.984 178.866 176.870 0.020 0.000 1.085 362 L CA 2.437 57.347 54.840 0.116 0.000 0.760 362 L CB -0.699 41.438 42.059 0.129 0.000 0.893 362 L HN 0.322 nan 8.230 nan 0.000 0.434 363 D N -0.017 120.386 120.400 0.004 0.000 2.221 363 D HA -0.191 4.450 4.640 0.001 0.000 0.204 363 D C 1.662 177.936 176.300 -0.044 0.000 0.982 363 D CA 1.397 55.390 54.000 -0.013 0.000 0.857 363 D CB 0.174 40.966 40.800 -0.014 0.000 0.934 363 D HN 0.490 nan 8.370 nan 0.000 0.475 364 K N -1.244 119.091 120.400 -0.108 0.000 2.440 364 K HA 0.213 4.534 4.320 0.001 0.000 0.207 364 K C 0.444 176.951 176.600 -0.155 0.000 1.112 364 K CA -0.122 56.092 56.287 -0.121 0.000 1.036 364 K CB 0.712 33.122 32.500 -0.151 0.000 0.935 364 K HN 0.032 nan 8.250 nan 0.000 0.564 365 N N 0.990 119.562 118.700 -0.214 0.000 2.170 365 N HA 0.090 4.831 4.740 0.001 0.000 0.222 365 N C -0.035 175.472 175.510 -0.005 0.000 1.218 365 N CA 0.128 53.060 53.050 -0.198 0.000 0.889 365 N CB 1.838 39.953 38.487 -0.620 0.000 1.083 365 N HN 0.123 nan 8.380 nan 0.000 0.520 366 G N 1.113 109.930 108.800 0.029 0.000 2.482 366 G HA2 0.712 4.673 3.960 0.001 0.000 0.317 366 G HA3 0.712 4.673 3.960 0.001 0.000 0.317 366 G C -0.652 174.331 174.900 0.137 0.000 1.241 366 G CA -0.407 44.764 45.100 0.117 0.000 0.967 366 G HN 0.068 nan 8.290 nan 0.000 0.482 367 L N -0.367 120.981 121.223 0.209 0.000 2.600 367 L HA 0.919 5.259 4.340 0.001 0.000 0.257 367 L C -2.215 174.858 176.870 0.338 0.000 1.048 367 L CA -1.109 53.876 54.840 0.242 0.000 0.869 367 L CB 2.313 44.489 42.059 0.196 0.000 1.482 367 L HN 0.528 nan 8.230 nan 0.000 0.408 368 F N 1.479 121.489 119.950 0.099 0.000 2.588 368 F HA 0.799 5.327 4.527 0.001 0.000 0.310 368 F C -1.170 174.637 175.800 0.010 0.000 1.082 368 F CA -0.487 57.526 58.000 0.022 0.000 0.929 368 F CB 2.091 41.090 39.000 -0.000 0.000 1.254 368 F HN 0.466 nan 8.300 nan 0.000 0.455 369 V N 2.191 121.664 119.914 -0.734 0.000 2.914 369 V HA 0.901 5.021 4.120 0.001 0.000 0.314 369 V C 0.370 175.770 176.094 -1.156 0.000 1.084 369 V CA -0.725 61.184 62.300 -0.652 0.000 0.963 369 V CB 0.999 32.704 31.823 -0.197 0.000 1.025 369 V HN 1.078 nan 8.190 nan 0.000 0.432 370 G N 1.041 109.365 108.800 -0.793 0.000 2.634 370 G HA2 0.451 4.412 3.960 0.001 0.000 0.255 370 G HA3 0.451 4.412 3.960 0.001 0.000 0.255 370 G C -0.578 173.738 174.900 -0.972 0.000 1.205 370 G CA -0.126 44.418 45.100 -0.927 0.000 0.884 370 G HN 0.950 nan 8.290 nan 0.000 0.549 371 N N -1.417 116.543 118.700 -1.232 0.000 2.331 371 N HA 0.478 5.219 4.740 0.001 0.000 0.280 371 N C -1.036 173.832 175.510 -1.070 0.000 1.155 371 N CA -0.691 51.754 53.050 -1.008 0.000 0.822 371 N CB 1.650 39.431 38.487 -1.177 0.000 1.619 371 N HN 0.627 nan 8.380 nan 0.000 0.476 372 H N -0.879 118.047 119.070 -0.240 0.000 3.199 372 H HA 0.311 4.868 4.556 0.001 0.000 0.292 372 H C -0.268 174.946 175.328 -0.190 0.000 1.600 372 H CA -0.661 55.251 56.048 -0.228 0.000 1.235 372 H CB 0.517 30.142 29.762 -0.229 0.000 1.839 372 H HN 0.393 nan 8.280 nan 0.000 0.623 373 Q N 1.631 121.366 119.800 -0.108 0.000 2.239 373 Q HA 0.187 4.528 4.340 0.001 0.000 0.219 373 Q C -0.309 175.593 176.000 -0.163 0.000 0.901 373 Q CA 0.150 55.812 55.803 -0.235 0.000 0.949 373 Q CB -0.682 27.609 28.738 -0.746 0.000 1.038 373 Q HN 0.602 nan 8.270 nan 0.000 0.458 374 I N -2.391 118.115 120.570 -0.106 0.000 2.722 374 I HA 0.433 4.604 4.170 0.001 0.000 0.295 374 I C -0.256 175.760 176.117 -0.170 0.000 1.161 374 I CA -1.261 59.966 61.300 -0.121 0.000 1.032 374 I CB 2.159 40.084 38.000 -0.124 0.000 1.244 374 I HN -0.078 nan 8.210 nan 0.000 0.421 375 E N 6.640 126.671 120.200 -0.281 0.000 2.452 375 E HA 0.052 4.402 4.350 0.001 0.000 0.261 375 E C -0.875 175.414 176.600 -0.519 0.000 0.987 375 E CA 0.100 56.130 56.400 -0.616 0.000 0.926 375 E CB 1.473 30.554 29.700 -1.032 0.000 0.934 375 E HN 0.853 nan 8.360 nan 0.000 0.452 376 L N 3.074 123.985 121.223 -0.519 0.000 3.202 376 L HA 0.184 4.525 4.340 0.001 0.000 0.278 376 L C 0.818 177.653 176.870 -0.058 0.000 1.268 376 L CA -0.536 54.200 54.840 -0.173 0.000 1.034 376 L CB -0.245 41.828 42.059 0.024 0.000 1.407 376 L HN 0.341 nan 8.230 nan 0.000 0.581 377 F N 0.892 120.784 119.950 -0.098 0.000 2.120 377 F HA -0.228 4.300 4.527 0.001 0.000 0.300 377 F C 2.188 177.997 175.800 0.015 0.000 1.095 377 F CA 1.061 58.879 58.000 -0.302 0.000 1.249 377 F CB -0.688 37.930 39.000 -0.637 0.000 0.995 377 F HN 0.271 nan 8.300 nan 0.000 0.480 378 D N -0.065 120.443 120.400 0.179 0.000 2.084 378 D HA -0.172 4.468 4.640 0.001 0.000 0.196 378 D C 2.128 178.564 176.300 0.226 0.000 0.985 378 D CA 1.115 55.217 54.000 0.171 0.000 0.826 378 D CB -0.542 40.309 40.800 0.085 0.000 0.978 378 D HN 0.351 nan 8.370 nan 0.000 0.456 379 E N 0.740 121.057 120.200 0.195 0.000 2.118 379 E HA -0.155 4.196 4.350 0.001 0.000 0.195 379 E C 2.406 179.202 176.600 0.327 0.000 0.992 379 E CA 0.536 57.094 56.400 0.263 0.000 0.804 379 E CB -0.017 29.796 29.700 0.188 0.000 0.741 379 E HN 0.309 nan 8.360 nan 0.000 0.458 380 I N 1.072 121.844 120.570 0.337 0.000 2.163 380 I HA -0.268 3.903 4.170 0.001 0.000 0.240 380 I C 2.122 178.498 176.117 0.430 0.000 1.081 380 I CA 1.020 62.574 61.300 0.424 0.000 1.353 380 I CB -0.339 37.992 38.000 0.551 0.000 1.054 380 I HN 0.002 nan 8.210 nan 0.000 0.407 381 D N 0.429 121.094 120.400 0.443 0.000 2.154 381 D HA -0.286 4.354 4.640 0.001 0.000 0.190 381 D C 1.951 178.429 176.300 0.296 0.000 1.003 381 D CA 1.711 55.910 54.000 0.330 0.000 0.849 381 D CB -0.577 40.402 40.800 0.298 0.000 0.942 381 D HN 0.307 nan 8.370 nan 0.000 0.446 382 Y N 1.238 121.636 120.300 0.163 0.000 2.114 382 Y HA -0.213 4.337 4.550 0.001 0.000 0.282 382 Y C 2.262 178.248 175.900 0.143 0.000 1.165 382 Y CA 0.952 59.128 58.100 0.126 0.000 1.148 382 Y CB -0.901 37.627 38.460 0.113 0.000 0.972 382 Y HN -0.019 nan 8.280 nan 0.000 0.504 383 L N 0.495 121.782 121.223 0.107 0.000 2.081 383 L HA -0.210 4.130 4.340 0.001 0.000 0.212 383 L C 2.457 179.400 176.870 0.122 0.000 1.080 383 L CA 1.980 56.857 54.840 0.062 0.000 0.754 383 L CB -0.697 41.532 42.059 0.284 0.000 0.893 383 L HN 0.073 nan 8.230 nan 0.000 0.433 384 R N -0.244 120.332 120.500 0.128 0.000 2.090 384 R HA -0.086 4.254 4.340 0.001 0.000 0.228 384 R C 2.181 178.446 176.300 -0.059 0.000 1.110 384 R CA 1.099 57.135 56.100 -0.106 0.000 0.973 384 R CB -0.468 29.682 30.300 -0.249 0.000 0.869 384 R HN 0.364 nan 8.270 nan 0.000 0.440 385 E N -0.161 120.039 120.200 0.000 0.000 2.085 385 E HA -0.144 4.207 4.350 0.001 0.000 0.194 385 E C 1.948 178.547 176.600 -0.001 0.000 0.994 385 E CA 1.658 58.074 56.400 0.025 0.000 0.801 385 E CB -0.301 29.479 29.700 0.133 0.000 0.743 385 E HN 0.188 nan 8.360 nan 0.000 0.453 386 V N 1.195 121.065 119.914 -0.073 0.000 2.244 386 V HA -0.159 3.962 4.120 0.001 0.000 0.244 386 V C 1.930 178.013 176.094 -0.019 0.000 1.042 386 V CA 1.048 63.292 62.300 -0.092 0.000 1.006 386 V CB -0.578 31.097 31.823 -0.248 0.000 0.641 386 V HN 0.060 nan 8.190 nan 0.000 0.446 387 L N 0.000 121.216 121.223 -0.011 0.000 2.949 387 L HA 0.000 4.341 4.340 0.001 0.000 0.249 387 L CA 0.000 54.873 54.840 0.054 0.000 0.813 387 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 387 L HN 0.000 nan 8.230 nan 0.000 0.502