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 1w5c_1_G DATA FIRST_RESID 8 DATA SEQUENCE RESANLWERF CNWVTSTDNR LYVGWFGVIM IPTLLAATIC FVIAFIAAPP DATA SEQUENCE VDIDGIREPV SGSLLYGNNI ITGAVVPSSN AIGLHFYPIW EAASLDEWLY DATA SEQUENCE NGGPYQLIIF HFLLGASCYM GRQWELSYRL GMRPWICVAY SAPLASAFAV DATA SEQUENCE FLIYPIGQGS FSDGMPLGIS GTFNFMIVFQ AEHNILMHPF HQLGVAGVFG DATA SEQUENCE GALFCAMHGS LVTSSLIRET TETESXXYGY KFGQEEETYN IVAAHGYFGR DATA SEQUENCE LIFQYASFNN SRSLHFFLAA WPVVGVWFTA LGISTMAFNL NGFNFNHSVI DATA SEQUENCE DAKGNVINTW ADIINRANLG MEVMHERNAH NFPL 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.305 176.300 0.009 0.000 0.893 8 R CA 0.000 56.104 56.100 0.007 0.000 0.921 8 R CB 0.000 30.304 30.300 0.007 0.000 0.687 9 E N -0.562 119.643 120.200 0.009 0.000 2.028 9 E HA 0.076 4.704 4.350 0.464 0.000 0.191 9 E C 2.578 179.187 176.600 0.015 0.000 0.988 9 E CA 3.065 59.471 56.400 0.011 0.000 0.799 9 E CB -1.054 28.653 29.700 0.010 0.000 0.755 9 E HN 1.791 nan 8.360 nan 0.000 0.447 10 S N 0.934 116.644 115.700 0.017 0.000 2.368 10 S HA 0.353 5.102 4.470 0.464 0.000 0.225 10 S C 1.984 176.598 174.600 0.024 0.000 1.030 10 S CA 1.490 59.704 58.200 0.023 0.000 0.999 10 S CB -0.687 62.526 63.200 0.022 0.000 0.844 10 S HN 1.073 nan 8.310 nan 0.000 0.459 11 A N 0.690 123.521 122.820 0.018 0.000 2.264 11 A HA 0.422 5.020 4.320 0.464 0.000 0.291 11 A C 1.344 178.938 177.584 0.017 0.000 1.253 11 A CA 1.034 53.081 52.037 0.017 0.000 0.865 11 A CB -1.603 17.405 19.000 0.012 0.000 1.129 11 A HN 2.104 nan 8.150 nan 0.000 0.513 12 N N -4.071 114.637 118.700 0.014 0.000 3.815 12 N HA 0.113 5.131 4.740 0.464 0.000 0.232 12 N C 1.523 177.041 175.510 0.014 0.000 0.863 12 N CA 3.022 56.080 53.050 0.013 0.000 1.021 12 N CB -1.504 36.988 38.487 0.009 0.000 0.759 12 N HN 2.413 nan 8.380 nan 0.000 0.682 13 L N -3.198 118.031 121.223 0.010 0.000 2.270 13 L HA 0.163 4.781 4.340 0.464 0.000 0.217 13 L C 3.500 180.374 176.870 0.006 0.000 1.107 13 L CA 4.105 58.950 54.840 0.007 0.000 0.772 13 L CB -2.645 39.416 42.059 0.003 0.000 0.902 13 L HN 2.300 nan 8.230 nan 0.000 0.439 14 W N -0.730 120.574 121.300 0.007 0.000 2.301 14 W HA -0.085 4.854 4.660 0.464 0.000 0.325 14 W C 2.660 179.186 176.519 0.011 0.000 1.250 14 W CA 3.456 60.805 57.345 0.006 0.000 1.261 14 W CB -1.396 28.070 29.460 0.010 0.000 1.157 14 W HN 0.786 nan 8.180 nan 0.000 0.473 15 E N 0.235 120.449 120.200 0.024 0.000 2.033 15 E HA -0.263 4.366 4.350 0.464 0.000 0.199 15 E C 2.224 178.844 176.600 0.034 0.000 1.011 15 E CA 4.355 60.779 56.400 0.041 0.000 0.815 15 E CB -1.628 28.103 29.700 0.052 0.000 0.755 15 E HN 1.076 nan 8.360 nan 0.000 0.451 16 R N -0.900 119.615 120.500 0.026 0.000 2.133 16 R HA -0.007 4.611 4.340 0.464 0.000 0.247 16 R C 2.697 178.991 176.300 -0.010 0.000 1.151 16 R CA 3.156 59.266 56.100 0.016 0.000 0.971 16 R CB -2.201 28.107 30.300 0.012 0.000 0.866 16 R HN 1.096 nan 8.270 nan 0.000 0.447 17 F N -0.554 119.388 119.950 -0.015 0.000 2.128 17 F HA 0.164 4.969 4.527 0.464 0.000 0.295 17 F C 3.228 178.995 175.800 -0.054 0.000 1.100 17 F CA 1.216 59.197 58.000 -0.032 0.000 1.260 17 F CB -1.478 37.509 39.000 -0.022 0.000 1.009 17 F HN 0.804 nan 8.300 nan 0.000 0.476 18 C N 1.151 120.427 119.300 -0.040 0.000 2.418 18 C HA -0.084 4.654 4.460 0.464 0.000 0.280 18 C C 2.924 177.828 174.990 -0.143 0.000 1.223 18 C CA 3.389 62.372 59.018 -0.059 0.000 1.736 18 C CB -1.940 25.798 27.740 -0.003 0.000 2.056 18 C HN 0.807 nan 8.230 nan 0.000 0.459 19 N N -1.127 117.506 118.700 -0.112 0.000 2.096 19 N HA -0.210 4.809 4.740 0.464 0.000 0.195 19 N C 2.422 177.755 175.510 -0.296 0.000 1.017 19 N CA 4.271 57.188 53.050 -0.222 0.000 0.870 19 N CB -1.844 36.649 38.487 0.011 0.000 1.024 19 N HN 1.414 nan 8.380 nan 0.000 0.434 20 W N 0.197 121.396 121.300 -0.167 0.000 2.388 20 W HA 0.355 5.294 4.660 0.464 0.000 0.294 20 W C 3.005 179.413 176.519 -0.185 0.000 1.212 20 W CA 2.669 59.922 57.345 -0.154 0.000 1.271 20 W CB -0.952 28.453 29.460 -0.091 0.000 1.126 20 W HN 0.672 nan 8.180 nan 0.000 0.535 21 V N 1.244 121.049 119.914 -0.181 0.000 2.237 21 V HA -0.094 4.304 4.120 0.464 0.000 0.245 21 V C 2.385 178.345 176.094 -0.224 0.000 1.046 21 V CA 4.998 67.199 62.300 -0.165 0.000 1.007 21 V CB -1.684 30.065 31.823 -0.124 0.000 0.638 21 V HN 0.590 nan 8.190 nan 0.000 0.445 22 T N -0.337 114.016 114.554 -0.335 0.000 2.653 22 T HA -0.216 4.412 4.350 0.464 0.000 0.268 22 T C 2.278 176.747 174.700 -0.385 0.000 1.035 22 T CA 3.908 65.764 62.100 -0.406 0.000 1.154 22 T CB -0.940 67.453 68.868 -0.792 0.000 0.862 22 T HN 1.154 nan 8.240 nan 0.000 0.441 23 S N 1.016 116.445 115.700 -0.452 0.000 2.419 23 S HA 0.295 5.044 4.470 0.464 0.000 0.235 23 S C 1.711 176.197 174.600 -0.190 0.000 1.019 23 S CA 2.049 60.063 58.200 -0.310 0.000 0.982 23 S CB -1.796 61.246 63.200 -0.263 0.000 0.789 23 S HN 1.197 nan 8.310 nan 0.000 0.490 24 T N -0.449 114.003 114.554 -0.171 0.000 0.000 24 T HA 0.349 4.977 4.350 0.464 0.000 0.000 24 T C 0.437 175.073 174.700 -0.108 0.000 0.000 24 T CA 1.734 63.760 62.100 -0.122 0.000 0.000 24 T CB -0.880 67.924 68.868 -0.106 0.000 0.000 24 T HN 1.481 nan 8.240 nan 0.000 0.000 25 D N -2.096 nan 120.400 nan 0.000 0.000 25 D HA 0.860 5.778 4.640 0.464 0.000 0.000 25 D C -0.485 nan 176.300 nan 0.000 0.000 25 D CA 0.787 54.726 54.000 -0.101 0.000 0.000 25 D CB -0.434 nan 40.800 nan 0.000 0.000 25 D HN 1.997 nan 8.370 nan 0.000 0.000 26 N N -2.725 nan 118.700 nan 0.000 0.000 26 N HA 1.175 6.194 4.740 0.464 0.000 0.000 26 N C 0.037 nan 175.510 nan 0.000 0.000 26 N CA 1.242 54.252 53.050 -0.066 0.000 0.000 26 N CB 0.533 nan 38.487 nan 0.000 0.000 26 N HN 2.371 nan 8.380 nan 0.000 0.000 27 R N -2.296 nan 120.500 nan 0.000 0.000 27 R HA 1.160 5.779 4.340 0.464 0.000 0.000 27 R C -0.784 nan 176.300 nan 0.000 0.000 27 R CA 0.580 56.647 56.100 -0.055 0.000 0.000 27 R CB -1.249 nan 30.300 nan 0.000 0.000 27 R HN 2.698 nan 8.270 nan 0.000 0.000 28 L N -3.784 nan 121.223 nan 0.000 0.000 28 L HA 1.033 5.652 4.340 0.464 0.000 0.000 28 L C 0.090 nan 176.870 nan 0.000 0.000 28 L CA -0.312 54.498 54.840 -0.050 0.000 0.000 28 L CB -0.289 nan 42.059 nan 0.000 0.000 28 L HN 2.984 nan 8.230 nan 0.000 0.000 29 Y N -2.508 nan 120.300 nan 0.000 0.000 29 Y HA 1.102 5.931 4.550 0.464 0.000 0.000 29 Y C 0.107 nan 175.900 nan 0.000 0.000 29 Y CA -0.397 57.682 58.100 -0.035 0.000 0.000 29 Y CB -0.372 nan 38.460 nan 0.000 0.000 29 Y HN 2.949 nan 8.280 nan 0.000 0.000 30 V N -1.318 nan 119.914 nan 0.000 0.000 30 V HA 0.985 5.383 4.120 0.464 0.000 0.000 30 V C -0.086 nan 176.094 nan 0.000 0.000 30 V CA -0.484 61.801 62.300 -0.026 0.000 0.000 30 V CB 0.871 nan 31.823 nan 0.000 0.000 30 V HN 2.935 nan 8.190 nan 0.000 0.000 31 G N -2.457 106.344 108.800 0.002 0.000 0.000 31 G HA2 0.416 4.655 3.960 0.464 0.000 0.000 31 G HA3 0.416 4.655 3.960 0.464 0.000 0.000 31 G C -0.222 174.761 174.900 0.137 0.000 0.000 31 G CA 0.347 45.448 45.100 0.001 0.000 0.000 31 G HN 1.380 nan 8.290 nan 0.000 0.000 32 W N -0.553 120.780 121.300 0.054 0.000 2.274 32 W HA -0.269 4.666 4.660 0.460 0.000 0.338 32 W C 2.499 179.032 176.519 0.024 0.000 1.348 32 W CA 1.521 58.873 57.345 0.011 0.000 1.202 32 W CB -0.464 28.969 29.460 -0.046 0.000 1.116 32 W HN 0.427 nan 8.180 nan 0.000 0.473 33 F N 0.366 120.517 119.950 0.335 0.000 2.082 33 F HA -0.313 4.497 4.527 0.470 0.000 0.298 33 F C 2.503 178.390 175.800 0.145 0.000 1.091 33 F CA 2.004 60.115 58.000 0.185 0.000 1.230 33 F CB -1.500 37.596 39.000 0.159 0.000 0.983 33 F HN 0.012 nan 8.300 nan 0.000 0.485 34 G N -0.244 108.749 108.800 0.322 0.000 2.505 34 G HA2 -0.288 3.951 3.960 0.464 0.000 0.220 34 G HA3 -0.288 3.951 3.960 0.464 0.000 0.220 34 G C 1.729 176.732 174.900 0.173 0.000 1.145 34 G CA 1.248 46.468 45.100 0.201 0.000 0.761 34 G HN 0.312 nan 8.290 nan 0.000 0.571 35 V N 0.406 120.437 119.914 0.195 0.000 2.736 35 V HA -0.217 4.181 4.120 0.464 0.000 0.262 35 V C 2.371 178.539 176.094 0.123 0.000 1.114 35 V CA 1.749 64.152 62.300 0.171 0.000 1.133 35 V CB -0.336 31.633 31.823 0.243 0.000 0.703 35 V HN 0.494 nan 8.190 nan 0.000 0.495 36 I N -2.554 118.091 120.570 0.125 0.000 3.518 36 I HA -0.019 4.429 4.170 0.464 0.000 0.260 36 I C 2.098 178.280 176.117 0.109 0.000 1.148 36 I CA 0.597 61.956 61.300 0.100 0.000 1.440 36 I CB -0.167 37.889 38.000 0.093 0.000 1.485 36 I HN 0.197 nan 8.210 nan 0.000 0.456 37 M N 1.732 121.416 119.600 0.139 0.000 2.539 37 M HA -0.304 4.454 4.480 0.464 0.000 0.265 37 M C 2.352 178.710 176.300 0.098 0.000 1.064 37 M CA 2.404 57.776 55.300 0.120 0.000 1.077 37 M CB -0.283 32.408 32.600 0.152 0.000 1.246 37 M HN 0.115 nan 8.290 nan 0.000 0.470 38 I N 0.286 120.918 120.570 0.104 0.000 2.195 38 I HA -0.373 4.075 4.170 0.464 0.000 0.232 38 I C -0.692 175.475 176.117 0.084 0.000 0.986 38 I CA 2.545 63.897 61.300 0.086 0.000 1.283 38 I CB -2.162 35.887 38.000 0.082 0.000 0.990 38 I HN 0.343 nan 8.210 nan 0.000 0.390 39 P HA -0.133 nan 4.420 nan 0.000 0.215 39 P C 1.637 179.020 177.300 0.138 0.000 1.157 39 P CA 1.831 64.992 63.100 0.101 0.000 0.868 39 P CB -0.184 31.575 31.700 0.098 0.000 0.788 40 T N 0.355 114.993 114.554 0.140 0.000 2.607 40 T HA -0.163 4.465 4.350 0.464 0.000 0.267 40 T C 1.756 176.580 174.700 0.208 0.000 1.049 40 T CA 1.339 63.564 62.100 0.208 0.000 1.162 40 T CB -1.161 67.753 68.868 0.077 0.000 0.863 40 T HN 0.055 nan 8.240 nan 0.000 0.424 41 L N 0.407 121.688 121.223 0.097 0.000 2.127 41 L HA -0.098 4.521 4.340 0.464 0.000 0.211 41 L C 2.495 179.401 176.870 0.060 0.000 1.089 41 L CA 1.041 55.912 54.840 0.051 0.000 0.757 41 L CB -0.676 41.386 42.059 0.006 0.000 0.899 41 L HN 0.287 nan 8.230 nan 0.000 0.434 42 L N -0.695 120.571 121.223 0.072 0.000 2.044 42 L HA -0.149 4.470 4.340 0.464 0.000 0.205 42 L C 2.913 179.815 176.870 0.054 0.000 1.075 42 L CA 0.994 55.868 54.840 0.056 0.000 0.747 42 L CB -0.705 41.389 42.059 0.058 0.000 0.903 42 L HN 0.225 nan 8.230 nan 0.000 0.435 43 A N 0.497 123.355 122.820 0.064 0.000 1.842 43 A HA -0.292 4.306 4.320 0.464 0.000 0.217 43 A C 2.542 180.108 177.584 -0.031 0.000 1.206 43 A CA 2.326 54.361 52.037 -0.004 0.000 0.630 43 A CB -1.146 17.811 19.000 -0.071 0.000 0.839 43 A HN 0.400 nan 8.150 nan 0.000 0.447 44 A N -1.176 121.619 122.820 -0.042 0.000 1.884 44 A HA -0.208 4.391 4.320 0.464 0.000 0.219 44 A C 2.320 179.955 177.584 0.084 0.000 1.197 44 A CA 2.946 54.996 52.037 0.022 0.000 0.637 44 A CB -1.727 17.332 19.000 0.098 0.000 0.827 44 A HN 0.550 nan 8.150 nan 0.000 0.450 45 T N 0.340 114.927 114.554 0.055 0.000 2.699 45 T HA -0.178 4.451 4.350 0.464 0.000 0.268 45 T C 1.790 176.547 174.700 0.096 0.000 1.036 45 T CA 1.694 63.811 62.100 0.028 0.000 1.147 45 T CB -0.496 68.367 68.868 -0.009 0.000 0.862 45 T HN 0.455 nan 8.240 nan 0.000 0.446 46 I N 0.326 120.946 120.570 0.083 0.000 2.252 46 I HA -0.157 4.291 4.170 0.464 0.000 0.245 46 I C 2.900 179.096 176.117 0.132 0.000 1.102 46 I CA 0.676 62.034 61.300 0.096 0.000 1.385 46 I CB -0.469 37.571 38.000 0.066 0.000 1.064 46 I HN 0.366 nan 8.210 nan 0.000 0.414 47 C N 0.856 120.232 119.300 0.126 0.000 2.432 47 C HA -0.245 4.493 4.460 0.464 0.000 0.277 47 C C 2.817 177.919 174.990 0.188 0.000 1.249 47 C CA 0.816 59.924 59.018 0.150 0.000 1.725 47 C CB -1.044 26.774 27.740 0.130 0.000 2.028 47 C HN 0.555 nan 8.230 nan 0.000 0.477 48 F N 1.097 121.077 119.950 0.051 0.000 2.025 48 F HA -0.172 4.638 4.527 0.473 0.000 0.297 48 F C 2.242 178.095 175.800 0.088 0.000 1.132 48 F CA 2.558 60.594 58.000 0.061 0.000 1.191 48 F CB -0.766 38.246 39.000 0.020 0.000 0.963 48 F HN 0.083 nan 8.300 nan 0.000 0.481 49 V N 1.366 121.592 119.914 0.519 0.000 2.277 49 V HA -0.388 4.010 4.120 0.464 0.000 0.253 49 V C 2.339 178.537 176.094 0.173 0.000 1.067 49 V CA 2.443 64.937 62.300 0.323 0.000 1.047 49 V CB -0.677 31.270 31.823 0.207 0.000 0.649 49 V HN 0.469 nan 8.190 nan 0.000 0.447 50 I N -0.223 120.433 120.570 0.144 0.000 2.202 50 I HA -0.184 4.264 4.170 0.464 0.000 0.242 50 I C 2.643 178.818 176.117 0.096 0.000 1.091 50 I CA 1.345 62.716 61.300 0.117 0.000 1.368 50 I CB -0.661 37.409 38.000 0.116 0.000 1.058 50 I HN 0.297 nan 8.210 nan 0.000 0.410 51 A N 0.802 123.656 122.820 0.057 0.000 1.877 51 A HA -0.261 4.337 4.320 0.464 0.000 0.216 51 A C 2.300 179.871 177.584 -0.021 0.000 1.186 51 A CA 1.533 53.567 52.037 -0.005 0.000 0.620 51 A CB -1.074 17.886 19.000 -0.067 0.000 0.822 51 A HN 0.455 nan 8.150 nan 0.000 0.443 52 F N 0.393 120.190 119.950 -0.255 0.000 2.146 52 F HA -0.123 4.682 4.527 0.463 0.000 0.298 52 F C 2.033 177.778 175.800 -0.091 0.000 1.096 52 F CA 1.648 59.490 58.000 -0.264 0.000 1.275 52 F CB -0.069 38.634 39.000 -0.495 0.000 1.008 52 F HN 0.168 nan 8.300 nan 0.000 0.480 53 I N 0.128 120.883 120.570 0.309 0.000 2.202 53 I HA -0.120 4.328 4.170 0.464 0.000 0.242 53 I C 0.672 176.861 176.117 0.120 0.000 1.091 53 I CA 0.966 62.405 61.300 0.231 0.000 1.368 53 I CB -0.544 37.556 38.000 0.167 0.000 1.058 53 I HN 0.168 nan 8.210 nan 0.000 0.410 54 A N 0.418 123.304 122.820 0.110 0.000 2.456 54 A HA 0.811 5.409 4.320 0.464 0.000 0.288 54 A C -1.034 176.651 177.584 0.168 0.000 1.042 54 A CA -0.097 52.022 52.037 0.138 0.000 0.738 54 A CB 1.101 20.164 19.000 0.105 0.000 1.266 54 A HN 0.226 nan 8.150 nan 0.000 0.407 55 A N 2.922 125.873 122.820 0.218 0.000 2.594 55 A HA 0.851 5.450 4.320 0.464 0.000 0.296 55 A C -3.407 174.013 177.584 -0.273 0.000 1.056 55 A CA -1.192 50.876 52.037 0.051 0.000 0.693 55 A CB 1.016 19.990 19.000 -0.043 0.000 1.278 55 A HN 0.470 nan 8.150 nan 0.000 0.408 56 P HA 0.337 nan 4.420 nan 0.000 0.267 56 P C -2.468 174.567 177.300 -0.442 0.000 1.205 56 P CA -0.456 62.282 63.100 -0.603 0.000 0.765 56 P CB -0.229 31.335 31.700 -0.226 0.000 0.828 57 P HA -0.083 nan 4.420 nan 0.000 0.264 57 P C -0.520 176.588 177.300 -0.320 0.000 1.173 57 P CA 0.665 63.572 63.100 -0.321 0.000 0.761 57 P CB 0.288 31.838 31.700 -0.250 0.000 0.794 58 V N 2.984 122.714 119.914 -0.308 0.000 2.547 58 V HA 0.131 4.529 4.120 0.464 0.000 0.299 58 V C 0.818 176.692 176.094 -0.367 0.000 1.040 58 V CA -0.103 61.984 62.300 -0.354 0.000 0.913 58 V CB 1.652 33.301 31.823 -0.291 0.000 0.992 58 V HN 0.440 nan 8.190 nan 0.000 0.449 59 D N 3.128 123.248 120.400 -0.467 0.000 3.008 59 D HA 0.073 4.991 4.640 0.464 0.000 0.242 59 D C 1.454 177.603 176.300 -0.250 0.000 1.222 59 D CA 0.222 53.993 54.000 -0.381 0.000 0.883 59 D CB -0.208 40.316 40.800 -0.461 0.000 1.110 59 D HN 0.593 nan 8.370 nan 0.000 0.455 60 I N -0.152 120.282 120.570 -0.226 0.000 2.103 60 I HA -0.305 4.144 4.170 0.464 0.000 0.241 60 I C 0.647 176.684 176.117 -0.134 0.000 1.036 60 I CA 1.435 62.623 61.300 -0.187 0.000 1.300 60 I CB 0.209 38.104 38.000 -0.175 0.000 1.010 60 I HN 0.083 nan 8.210 nan 0.000 0.406 61 D N 0.498 120.833 120.400 -0.109 0.000 2.369 61 D HA 0.125 5.044 4.640 0.464 0.000 0.241 61 D C 0.127 176.383 176.300 -0.074 0.000 1.271 61 D CA 0.637 54.594 54.000 -0.073 0.000 0.942 61 D CB 0.449 41.215 40.800 -0.057 0.000 1.129 61 D HN 0.361 nan 8.370 nan 0.000 0.476 62 G N 0.379 109.148 108.800 -0.051 0.000 2.770 62 G HA2 0.468 4.706 3.960 0.464 0.000 0.307 62 G HA3 0.468 4.706 3.960 0.464 0.000 0.307 62 G C 0.183 175.058 174.900 -0.042 0.000 0.863 62 G CA 0.047 45.120 45.100 -0.046 0.000 1.595 62 G HN 0.478 nan 8.290 nan 0.000 0.496 63 I N 0.379 120.921 120.570 -0.047 0.000 3.048 63 I HA 0.422 4.870 4.170 0.464 0.000 0.323 63 I C -0.736 175.363 176.117 -0.031 0.000 1.933 63 I CA -0.827 60.452 61.300 -0.035 0.000 1.278 63 I CB 0.442 38.418 38.000 -0.039 0.000 1.376 63 I HN 0.216 nan 8.210 nan 0.000 0.454 64 R N 1.071 121.552 120.500 -0.033 0.000 2.490 64 R HA 0.241 4.859 4.340 0.464 0.000 0.410 64 R C -1.210 175.069 176.300 -0.035 0.000 0.876 64 R CA -0.119 55.971 56.100 -0.016 0.000 1.061 64 R CB 0.434 30.757 30.300 0.037 0.000 1.553 64 R HN 0.429 nan 8.270 nan 0.000 0.593 65 E N 1.607 121.766 120.200 -0.068 0.000 2.167 65 E HA 0.278 4.906 4.350 0.464 0.000 0.247 65 E C -2.230 174.303 176.600 -0.112 0.000 0.961 65 E CA -2.130 54.230 56.400 -0.067 0.000 0.797 65 E CB 0.612 30.280 29.700 -0.053 0.000 1.182 65 E HN -0.073 nan 8.360 nan 0.000 0.437 66 P HA -0.073 nan 4.420 nan 0.000 0.258 66 P C -0.835 176.370 177.300 -0.159 0.000 1.187 66 P CA 0.056 63.032 63.100 -0.208 0.000 0.767 66 P CB 0.693 32.266 31.700 -0.212 0.000 0.770 67 V N 3.362 123.173 119.914 -0.173 0.000 2.785 67 V HA 0.381 4.779 4.120 0.464 0.000 0.300 67 V C 0.493 176.488 176.094 -0.165 0.000 1.062 67 V CA -0.074 62.143 62.300 -0.139 0.000 1.029 67 V CB 1.556 33.301 31.823 -0.130 0.000 1.024 67 V HN 0.635 nan 8.190 nan 0.000 0.477 68 S N 1.197 116.816 115.700 -0.136 0.000 2.664 68 S HA 0.437 5.185 4.470 0.464 0.000 0.262 68 S C 0.457 174.975 174.600 -0.137 0.000 1.229 68 S CA -0.026 58.081 58.200 -0.156 0.000 1.151 68 S CB 1.118 64.239 63.200 -0.131 0.000 1.054 68 S HN 1.001 nan 8.310 nan 0.000 0.483 69 G N 1.645 110.338 108.800 -0.177 0.000 3.141 69 G HA2 0.252 4.490 3.960 0.464 0.000 0.218 69 G HA3 0.252 4.490 3.960 0.464 0.000 0.218 69 G C 0.549 175.242 174.900 -0.345 0.000 1.170 69 G CA -0.006 44.965 45.100 -0.215 0.000 0.769 69 G HN 0.837 nan 8.290 nan 0.000 0.546 70 S N -0.472 115.063 115.700 -0.274 0.000 2.632 70 S HA 0.415 5.164 4.470 0.464 0.000 0.267 70 S C 1.385 175.857 174.600 -0.214 0.000 1.276 70 S CA -0.754 57.258 58.200 -0.313 0.000 0.998 70 S CB 1.506 64.638 63.200 -0.113 0.000 0.953 70 S HN 0.015 nan 8.310 nan 0.000 0.547 71 L N 0.381 121.487 121.223 -0.194 0.000 2.027 71 L HA -0.040 4.578 4.340 0.464 0.000 0.206 71 L C 2.374 179.236 176.870 -0.012 0.000 1.074 71 L CA 1.153 55.955 54.840 -0.063 0.000 0.745 71 L CB -0.616 41.481 42.059 0.062 0.000 0.898 71 L HN 0.680 nan 8.230 nan 0.000 0.433 72 L N -1.507 119.717 121.223 0.002 0.000 2.362 72 L HA -0.187 4.432 4.340 0.464 0.000 0.219 72 L C 1.460 178.220 176.870 -0.183 0.000 1.134 72 L CA 0.924 55.713 54.840 -0.085 0.000 0.807 72 L CB -0.238 41.745 42.059 -0.125 0.000 0.927 72 L HN 0.272 nan 8.230 nan 0.000 0.447 73 Y N -0.195 120.076 120.300 -0.049 0.000 2.532 73 Y HA 0.264 5.092 4.550 0.463 0.000 0.283 73 Y C 1.247 177.119 175.900 -0.046 0.000 1.181 73 Y CA 0.271 58.344 58.100 -0.044 0.000 1.256 73 Y CB 0.446 38.875 38.460 -0.053 0.000 1.112 73 Y HN 0.175 nan 8.280 nan 0.000 0.521 74 G N 0.690 109.511 108.800 0.036 0.000 2.468 74 G HA2 -0.198 4.040 3.960 0.464 0.000 0.143 74 G HA3 -0.198 4.040 3.960 0.464 0.000 0.143 74 G C -0.620 174.279 174.900 -0.001 0.000 1.065 74 G CA -0.585 44.525 45.100 0.016 0.000 0.776 74 G HN 0.429 nan 8.290 nan 0.000 0.486 75 N N -0.509 118.180 118.700 -0.018 0.000 2.629 75 N HA 0.715 5.733 4.740 0.464 0.000 0.279 75 N C -0.725 174.779 175.510 -0.010 0.000 1.344 75 N CA -0.770 52.257 53.050 -0.037 0.000 0.789 75 N CB 1.419 39.837 38.487 -0.115 0.000 1.508 75 N HN 0.404 nan 8.380 nan 0.000 0.516 76 N N -0.566 118.137 118.700 0.006 0.000 2.455 76 N HA 0.361 5.380 4.740 0.464 0.000 0.278 76 N C 0.334 175.899 175.510 0.091 0.000 1.291 76 N CA -0.658 52.425 53.050 0.054 0.000 0.780 76 N CB 0.682 39.200 38.487 0.051 0.000 1.520 76 N HN 0.459 nan 8.380 nan 0.000 0.486 77 I N 0.358 121.028 120.570 0.167 0.000 2.074 77 I HA -0.359 4.090 4.170 0.464 0.000 0.238 77 I C 1.750 177.991 176.117 0.205 0.000 1.037 77 I CA 1.792 63.251 61.300 0.265 0.000 1.301 77 I CB -0.569 37.561 38.000 0.217 0.000 1.016 77 I HN 0.508 nan 8.210 nan 0.000 0.400 78 I N 0.488 121.151 120.570 0.154 0.000 2.236 78 I HA -0.223 4.225 4.170 0.464 0.000 0.249 78 I C 1.411 177.613 176.117 0.140 0.000 1.102 78 I CA 1.408 62.806 61.300 0.163 0.000 1.365 78 I CB -0.964 37.122 38.000 0.144 0.000 1.051 78 I HN 0.409 nan 8.210 nan 0.000 0.420 79 T N 0.371 114.972 114.554 0.080 0.000 2.738 79 T HA 0.523 5.152 4.350 0.464 0.000 0.294 79 T C 0.720 175.400 174.700 -0.032 0.000 0.914 79 T CA -0.197 61.923 62.100 0.034 0.000 1.052 79 T CB 0.077 68.947 68.868 0.004 0.000 0.897 79 T HN 0.552 nan 8.240 nan 0.000 0.522 80 G N 2.923 111.717 108.800 -0.010 0.000 3.157 80 G HA2 0.178 4.417 3.960 0.464 0.000 0.950 80 G HA3 0.178 4.417 3.960 0.464 0.000 0.950 80 G C 0.345 175.121 174.900 -0.207 0.000 1.490 80 G CA -0.167 44.896 45.100 -0.063 0.000 1.078 80 G HN 1.485 nan 8.290 nan 0.000 0.551 81 A N -0.711 122.010 122.820 -0.164 0.000 2.970 81 A HA 0.792 5.391 4.320 0.464 0.000 0.197 81 A C 0.268 177.703 177.584 -0.249 0.000 1.411 81 A CA 0.604 52.480 52.037 -0.268 0.000 1.518 81 A CB 0.187 19.291 19.000 0.175 0.000 1.658 81 A HN 1.699 nan 8.150 nan 0.000 0.539 82 V N 1.900 121.740 119.914 -0.124 0.000 2.364 82 V HA 0.378 4.777 4.120 0.464 0.000 0.272 82 V C -0.289 175.789 176.094 -0.026 0.000 1.036 82 V CA -0.487 61.755 62.300 -0.098 0.000 0.880 82 V CB 0.702 32.488 31.823 -0.061 0.000 0.991 82 V HN 0.403 nan 8.190 nan 0.000 0.460 83 V N 7.777 127.617 119.914 -0.124 0.000 2.686 83 V HA 0.188 4.587 4.120 0.464 0.000 0.295 83 V C -1.963 173.945 176.094 -0.311 0.000 1.055 83 V CA -1.588 60.596 62.300 -0.193 0.000 1.050 83 V CB 0.864 32.563 31.823 -0.207 0.000 0.984 83 V HN 0.702 nan 8.190 nan 0.000 0.482 84 P HA 0.051 nan 4.420 nan 0.000 0.266 84 P C 0.243 177.211 177.300 -0.553 0.000 1.193 84 P CA 0.369 62.715 63.100 -1.257 0.000 0.770 84 P CB 0.342 31.460 31.700 -0.970 0.000 0.836 85 S N 0.638 116.134 115.700 -0.339 0.000 2.816 85 S HA -0.018 4.731 4.470 0.464 0.000 0.250 85 S C 0.699 175.220 174.600 -0.132 0.000 1.422 85 S CA -0.104 58.040 58.200 -0.094 0.000 0.976 85 S CB -0.187 63.091 63.200 0.130 0.000 0.939 85 S HN 0.546 nan 8.310 nan 0.000 0.567 86 S N -0.457 115.172 115.700 -0.118 0.000 2.610 86 S HA 0.202 4.951 4.470 0.464 0.000 0.273 86 S C 1.020 175.577 174.600 -0.072 0.000 1.274 86 S CA -0.637 57.486 58.200 -0.128 0.000 1.023 86 S CB 0.417 63.520 63.200 -0.162 0.000 0.962 86 S HN 0.668 nan 8.310 nan 0.000 0.523 87 N N 2.453 121.110 118.700 -0.071 0.000 2.381 87 N HA -0.025 4.993 4.740 0.464 0.000 0.182 87 N C 1.477 176.967 175.510 -0.034 0.000 1.025 87 N CA 1.267 54.292 53.050 -0.042 0.000 0.888 87 N CB -0.177 38.284 38.487 -0.042 0.000 0.965 87 N HN 0.602 nan 8.380 nan 0.000 0.438 88 A N 0.336 123.124 122.820 -0.054 0.000 1.878 88 A HA 0.075 4.674 4.320 0.464 0.000 0.213 88 A C 2.053 179.605 177.584 -0.053 0.000 1.192 88 A CA 0.574 52.579 52.037 -0.052 0.000 0.619 88 A CB -0.511 18.447 19.000 -0.070 0.000 0.837 88 A HN 0.331 nan 8.150 nan 0.000 0.446 89 I N -0.381 120.132 120.570 -0.096 0.000 2.423 89 I HA -0.189 4.260 4.170 0.464 0.000 0.254 89 I C 2.316 178.503 176.117 0.118 0.000 1.151 89 I CA 0.912 62.168 61.300 -0.073 0.000 1.421 89 I CB -0.640 37.255 38.000 -0.176 0.000 1.079 89 I HN 0.531 nan 8.210 nan 0.000 0.431 90 G N 1.234 110.079 108.800 0.075 0.000 3.947 90 G HA2 -0.419 3.819 3.960 0.464 0.000 0.365 90 G HA3 -0.419 3.819 3.960 0.464 0.000 0.365 90 G C 0.904 175.818 174.900 0.023 0.000 1.532 90 G CA 1.349 46.485 45.100 0.061 0.000 1.426 90 G HN 0.345 nan 8.290 nan 0.000 0.794 91 L N 0.637 121.900 121.223 0.066 0.000 2.840 91 L HA 0.431 5.049 4.340 0.464 0.000 0.249 91 L C 1.389 178.389 176.870 0.218 0.000 1.119 91 L CA 0.118 54.925 54.840 -0.055 0.000 0.930 91 L CB -0.040 41.927 42.059 -0.153 0.000 1.295 91 L HN 0.587 nan 8.230 nan 0.000 0.534 92 H N -0.460 118.723 119.070 0.189 0.000 2.994 92 H HA -0.126 4.708 4.556 0.463 0.000 0.374 92 H C -0.565 175.000 175.328 0.394 0.000 1.305 92 H CA 1.044 57.244 56.048 0.252 0.000 1.431 92 H CB 0.321 30.198 29.762 0.193 0.000 1.399 92 H HN 0.092 nan 8.280 nan 0.000 0.609 93 F N 2.776 122.899 119.950 0.289 0.000 2.313 93 F HA 0.138 4.940 4.527 0.458 0.000 0.369 93 F C -0.770 175.125 175.800 0.160 0.000 1.109 93 F CA -0.634 57.447 58.000 0.136 0.000 1.132 93 F CB -0.007 39.012 39.000 0.031 0.000 1.291 93 F HN 0.388 nan 8.300 nan 0.000 0.496 94 Y N 9.128 129.272 120.300 -0.260 0.000 2.958 94 Y HA 0.377 5.204 4.550 0.461 0.000 0.336 94 Y C -2.080 173.552 175.900 -0.447 0.000 1.160 94 Y CA -2.326 55.621 58.100 -0.255 0.000 1.292 94 Y CB 0.088 38.545 38.460 -0.005 0.000 1.306 94 Y HN 0.502 nan 8.280 nan 0.000 0.547 95 P HA -0.107 nan 4.420 nan 0.000 0.210 95 P C 0.643 177.408 177.300 -0.891 0.000 1.141 95 P CA 1.144 63.547 63.100 -1.161 0.000 0.757 95 P CB 0.613 31.103 31.700 -2.017 0.000 0.567 96 I N -4.201 115.685 120.570 -1.140 0.000 4.461 96 I HA 0.109 4.558 4.170 0.464 0.000 0.364 96 I C 0.330 176.070 176.117 -0.629 0.000 1.246 96 I CA -0.078 60.515 61.300 -1.178 0.000 1.230 96 I CB 0.143 37.344 38.000 -1.332 0.000 1.929 96 I HN 0.054 nan 8.210 nan 0.000 0.660 97 W N 1.853 122.912 121.300 -0.401 0.000 2.720 97 W HA 0.246 5.186 4.660 0.467 0.000 0.301 97 W C 0.751 177.148 176.519 -0.204 0.000 1.097 97 W CA 0.096 57.297 57.345 -0.241 0.000 1.573 97 W CB -1.354 28.023 29.460 -0.139 0.000 1.160 97 W HN -0.066 nan 8.180 nan 0.000 0.520 98 E N 1.440 121.667 120.200 0.046 0.000 3.197 98 E HA 0.166 4.795 4.350 0.464 0.000 0.251 98 E C 0.229 176.828 176.600 -0.002 0.000 0.912 98 E CA 1.477 57.899 56.400 0.037 0.000 0.960 98 E CB -0.285 29.437 29.700 0.035 0.000 0.897 98 E HN 0.230 nan 8.360 nan 0.000 0.550 99 A N 2.289 125.150 122.820 0.069 0.000 2.435 99 A HA 0.058 4.656 4.320 0.464 0.000 0.686 99 A C 0.742 178.354 177.584 0.046 0.000 0.138 99 A CA -0.013 52.070 52.037 0.075 0.000 0.024 99 A CB -1.150 17.919 19.000 0.116 0.000 3.974 99 A HN 0.765 nan 8.150 nan 0.000 0.548 100 A N 1.509 124.357 122.820 0.046 0.000 2.066 100 A HA 0.429 5.027 4.320 0.464 0.000 0.218 100 A C 1.367 178.967 177.584 0.027 0.000 1.157 100 A CA 2.047 54.103 52.037 0.031 0.000 0.670 100 A CB -0.528 18.488 19.000 0.027 0.000 0.804 100 A HN 2.557 nan 8.150 nan 0.000 0.453 101 S N -1.493 114.232 115.700 0.041 0.000 2.537 101 S HA 0.531 5.279 4.470 0.464 0.000 0.301 101 S C 0.384 175.026 174.600 0.071 0.000 1.092 101 S CA -0.494 57.735 58.200 0.047 0.000 1.048 101 S CB 1.564 64.794 63.200 0.050 0.000 1.053 101 S HN 0.304 nan 8.310 nan 0.000 0.501 102 L N 1.329 122.595 121.223 0.071 0.000 2.270 102 L HA 0.224 4.843 4.340 0.464 0.000 0.210 102 L C 1.264 178.275 176.870 0.235 0.000 1.104 102 L CA 1.690 56.604 54.840 0.123 0.000 0.804 102 L CB -0.912 41.187 42.059 0.066 0.000 0.937 102 L HN 0.758 nan 8.230 nan 0.000 0.450 103 D N -0.239 120.254 120.400 0.155 0.000 2.311 103 D HA -0.223 4.696 4.640 0.464 0.000 0.212 103 D C 1.982 178.378 176.300 0.160 0.000 0.972 103 D CA 1.150 55.235 54.000 0.141 0.000 0.887 103 D CB 0.093 40.940 40.800 0.078 0.000 0.915 103 D HN 0.587 nan 8.370 nan 0.000 0.497 104 E N -1.120 119.193 120.200 0.188 0.000 2.170 104 E HA -0.114 4.515 4.350 0.464 0.000 0.191 104 E C 1.671 178.496 176.600 0.374 0.000 0.981 104 E CA 0.210 56.743 56.400 0.222 0.000 0.830 104 E CB -0.025 29.798 29.700 0.206 0.000 0.775 104 E HN 0.354 nan 8.360 nan 0.000 0.470 105 W N 1.863 123.264 121.300 0.167 0.000 2.378 105 W HA -0.155 4.780 4.660 0.459 0.000 0.313 105 W C 1.872 178.499 176.519 0.180 0.000 1.197 105 W CA 1.698 59.157 57.345 0.190 0.000 1.304 105 W CB -0.563 28.895 29.460 -0.004 0.000 1.148 105 W HN 0.013 nan 8.180 nan 0.000 0.494 106 L N -0.565 120.756 121.223 0.163 0.000 2.013 106 L HA -0.305 4.314 4.340 0.464 0.000 0.212 106 L C 2.454 179.284 176.870 -0.065 0.000 1.073 106 L CA 2.097 56.892 54.840 -0.077 0.000 0.753 106 L CB -1.818 40.272 42.059 0.052 0.000 0.890 106 L HN 0.085 nan 8.230 nan 0.000 0.432 107 Y N 1.848 122.109 120.300 -0.065 0.000 2.070 107 Y HA -0.215 4.614 4.550 0.465 0.000 0.280 107 Y C 2.281 178.120 175.900 -0.102 0.000 1.148 107 Y CA 1.710 59.762 58.100 -0.080 0.000 1.125 107 Y CB -0.306 38.136 38.460 -0.030 0.000 0.975 107 Y HN 0.227 nan 8.280 nan 0.000 0.492 108 N N 1.026 119.786 118.700 0.101 0.000 2.678 108 N HA -0.004 5.014 4.740 0.464 0.000 0.199 108 N C 0.716 176.121 175.510 -0.175 0.000 1.353 108 N CA 1.135 54.139 53.050 -0.076 0.000 0.916 108 N CB -0.959 37.458 38.487 -0.117 0.000 1.057 108 N HN 0.527 nan 8.380 nan 0.000 0.449 109 G N 0.252 108.919 108.800 -0.221 0.000 2.372 109 G HA2 -0.245 3.994 3.960 0.464 0.000 0.290 109 G HA3 -0.245 3.994 3.960 0.464 0.000 0.290 109 G C 1.057 175.791 174.900 -0.277 0.000 0.965 109 G CA 0.363 45.302 45.100 -0.269 0.000 1.263 109 G HN 0.481 nan 8.290 nan 0.000 0.498 110 G N 0.160 108.624 108.800 -0.560 0.000 2.441 110 G HA2 0.203 4.441 3.960 0.464 0.000 0.212 110 G HA3 0.203 4.441 3.960 0.464 0.000 0.212 110 G C 0.089 174.449 174.900 -0.900 0.000 1.164 110 G CA 0.977 45.604 45.100 -0.788 0.000 0.811 110 G HN 0.521 nan 8.290 nan 0.000 0.535 111 P HA -0.244 nan 4.420 nan 0.000 0.218 111 P C 1.363 178.596 177.300 -0.112 0.000 1.154 111 P CA 1.034 63.737 63.100 -0.662 0.000 0.872 111 P CB -0.129 31.270 31.700 -0.501 0.000 0.790 112 Y N 0.767 120.946 120.300 -0.202 0.000 2.069 112 Y HA -0.331 4.508 4.550 0.482 0.000 0.278 112 Y C 2.389 178.316 175.900 0.044 0.000 1.175 112 Y CA 1.926 59.992 58.100 -0.056 0.000 1.134 112 Y CB -0.882 37.539 38.460 -0.065 0.000 0.965 112 Y HN -0.006 nan 8.280 nan 0.000 0.498 113 Q N -0.529 119.403 119.800 0.220 0.000 2.181 113 Q HA -0.219 4.400 4.340 0.464 0.000 0.205 113 Q C 2.147 178.339 176.000 0.320 0.000 0.980 113 Q CA 1.489 57.449 55.803 0.262 0.000 0.862 113 Q CB -0.329 28.562 28.738 0.254 0.000 0.905 113 Q HN 0.514 nan 8.270 nan 0.000 0.429 114 L N 0.911 122.269 121.223 0.225 0.000 1.932 114 L HA -0.224 4.394 4.340 0.464 0.000 0.217 114 L C 2.038 179.001 176.870 0.155 0.000 1.077 114 L CA 1.673 56.635 54.840 0.204 0.000 0.765 114 L CB -0.736 41.445 42.059 0.203 0.000 0.888 114 L HN 0.188 nan 8.230 nan 0.000 0.433 115 I N -0.643 119.965 120.570 0.064 0.000 2.109 115 I HA -0.463 3.985 4.170 0.464 0.000 0.233 115 I C 2.464 178.585 176.117 0.007 0.000 1.005 115 I CA 2.270 63.596 61.300 0.043 0.000 1.294 115 I CB -0.683 37.337 38.000 0.034 0.000 1.005 115 I HN 0.339 nan 8.210 nan 0.000 0.392 116 I N 0.217 120.673 120.570 -0.189 0.000 2.109 116 I HA -0.402 4.046 4.170 0.464 0.000 0.233 116 I C 2.612 178.560 176.117 -0.281 0.000 1.005 116 I CA 2.211 63.304 61.300 -0.346 0.000 1.294 116 I CB -0.707 36.947 38.000 -0.576 0.000 1.005 116 I HN 0.111 nan 8.210 nan 0.000 0.392 117 F N 0.207 120.134 119.950 -0.039 0.000 2.115 117 F HA -0.297 4.524 4.527 0.489 0.000 0.300 117 F C 2.552 178.381 175.800 0.049 0.000 1.092 117 F CA 2.078 60.094 58.000 0.026 0.000 1.245 117 F CB -0.983 38.063 39.000 0.077 0.000 0.995 117 F HN 0.199 nan 8.300 nan 0.000 0.481 118 H N -1.703 117.440 119.070 0.122 0.000 2.284 118 H HA -0.091 4.737 4.556 0.454 0.000 0.304 118 H C 1.917 177.226 175.328 -0.032 0.000 1.069 118 H CA 1.590 57.679 56.048 0.069 0.000 1.327 118 H CB -1.033 28.779 29.762 0.083 0.000 1.387 118 H HN 0.158 nan 8.280 nan 0.000 0.498 119 F N 1.283 121.215 119.950 -0.029 0.000 2.037 119 F HA -0.374 3.964 4.527 -0.315 0.000 0.296 119 F C 2.046 177.706 175.800 -0.235 0.000 1.132 119 F CA 1.816 59.708 58.000 -0.180 0.000 1.211 119 F CB -0.906 37.883 39.000 -0.351 0.000 0.951 119 F HN 0.065 nan 8.300 nan 0.000 0.503 120 L N 0.094 121.159 121.223 -0.262 0.000 1.957 120 L HA -0.333 4.285 4.340 0.464 0.000 0.228 120 L C 2.617 179.326 176.870 -0.269 0.000 1.086 120 L CA 2.021 56.567 54.840 -0.490 0.000 0.796 120 L CB -1.195 40.454 42.059 -0.684 0.000 0.900 120 L HN 0.405 nan 8.230 nan 0.000 0.439 121 L N -0.541 120.628 121.223 -0.091 0.000 2.211 121 L HA -0.237 4.381 4.340 0.464 0.000 0.216 121 L C 2.113 178.978 176.870 -0.008 0.000 1.092 121 L CA 1.671 56.529 54.840 0.029 0.000 0.767 121 L CB -0.461 41.609 42.059 0.018 0.000 0.894 121 L HN 0.387 nan 8.230 nan 0.000 0.437 122 G N -1.730 106.993 108.800 -0.129 0.000 2.508 122 G HA2 -0.118 4.121 3.960 0.464 0.000 0.212 122 G HA3 -0.118 4.121 3.960 0.464 0.000 0.212 122 G C 1.523 176.334 174.900 -0.147 0.000 1.206 122 G CA 0.416 45.445 45.100 -0.119 0.000 0.822 122 G HN 0.480 nan 8.290 nan 0.000 0.550 123 A N 0.408 122.945 122.820 -0.472 0.000 2.139 123 A HA -0.032 4.567 4.320 0.464 0.000 0.221 123 A C 2.490 180.139 177.584 0.108 0.000 1.159 123 A CA 2.344 54.187 52.037 -0.324 0.000 0.662 123 A CB -0.516 17.995 19.000 -0.815 0.000 0.796 123 A HN 0.407 nan 8.150 nan 0.000 0.463 124 S N -1.850 113.895 115.700 0.075 0.000 2.388 124 S HA -0.119 4.629 4.470 0.464 0.000 0.223 124 S C 1.932 176.638 174.600 0.177 0.000 1.034 124 S CA 1.161 59.499 58.200 0.230 0.000 0.963 124 S CB -0.574 62.814 63.200 0.314 0.000 0.827 124 S HN 0.682 nan 8.310 nan 0.000 0.481 125 C N 0.645 120.040 119.300 0.158 0.000 2.440 125 C HA 0.012 4.751 4.460 0.464 0.000 0.278 125 C C 2.300 177.334 174.990 0.074 0.000 1.295 125 C CA 0.784 59.912 59.018 0.184 0.000 1.738 125 C CB -1.640 26.248 27.740 0.247 0.000 1.987 125 C HN 0.801 nan 8.230 nan 0.000 0.492 126 Y N 1.013 121.297 120.300 -0.025 0.000 2.241 126 Y HA -0.303 4.550 4.550 0.505 0.000 0.286 126 Y C 2.495 178.287 175.900 -0.180 0.000 1.166 126 Y CA 2.151 60.180 58.100 -0.118 0.000 1.203 126 Y CB -0.354 38.002 38.460 -0.173 0.000 0.977 126 Y HN 0.378 nan 8.280 nan 0.000 0.529 127 M N -0.658 119.057 119.600 0.192 0.000 2.132 127 M HA -0.031 4.727 4.480 0.464 0.000 0.263 127 M C 2.282 178.501 176.300 -0.135 0.000 1.065 127 M CA 2.099 57.516 55.300 0.196 0.000 1.122 127 M CB -0.565 32.268 32.600 0.389 0.000 1.365 127 M HN 0.286 nan 8.290 nan 0.000 0.411 128 G N 0.251 108.811 108.800 -0.399 0.000 2.433 128 G HA2 -0.244 3.995 3.960 0.464 0.000 0.216 128 G HA3 -0.244 3.995 3.960 0.464 0.000 0.216 128 G C 1.643 175.902 174.900 -1.068 0.000 1.186 128 G CA 0.908 45.283 45.100 -1.209 0.000 0.779 128 G HN 0.472 nan 8.290 nan 0.000 0.543 129 R N 0.032 120.159 120.500 -0.622 0.000 2.081 129 R HA -0.132 4.486 4.340 0.464 0.000 0.235 129 R C 2.657 178.862 176.300 -0.159 0.000 1.131 129 R CA 1.801 57.825 56.100 -0.126 0.000 0.960 129 R CB -0.376 29.900 30.300 -0.041 0.000 0.856 129 R HN 0.417 nan 8.270 nan 0.000 0.436 130 Q N -0.522 119.086 119.800 -0.320 0.000 2.366 130 Q HA -0.233 4.385 4.340 0.464 0.000 0.214 130 Q C 1.358 177.332 176.000 -0.044 0.000 0.994 130 Q CA 2.394 58.020 55.803 -0.296 0.000 0.909 130 Q CB -0.350 28.194 28.738 -0.323 0.000 0.918 130 Q HN 0.644 nan 8.270 nan 0.000 0.436 131 W N -0.843 120.359 121.300 -0.163 0.000 2.842 131 W HA 0.265 5.199 4.660 0.457 0.000 0.267 131 W C 1.430 177.968 176.519 0.031 0.000 1.219 131 W CA 0.131 57.446 57.345 -0.049 0.000 1.458 131 W CB 0.194 29.629 29.460 -0.043 0.000 1.006 131 W HN 0.046 nan 8.180 nan 0.000 0.603 132 E N 1.281 121.326 120.200 -0.258 0.000 2.035 132 E HA -0.290 4.338 4.350 0.464 0.000 0.204 132 E C 2.048 178.344 176.600 -0.508 0.000 1.025 132 E CA 2.394 58.417 56.400 -0.629 0.000 0.835 132 E CB -0.828 28.898 29.700 0.045 0.000 0.764 132 E HN 0.288 nan 8.360 nan 0.000 0.457 133 L N 1.182 122.248 121.223 -0.262 0.000 2.563 133 L HA -0.216 4.403 4.340 0.464 0.000 0.230 133 L C 2.260 178.984 176.870 -0.243 0.000 1.162 133 L CA 0.303 55.017 54.840 -0.211 0.000 0.812 133 L CB -0.396 41.574 42.059 -0.149 0.000 0.935 133 L HN 0.104 nan 8.230 nan 0.000 0.451 134 S N -0.924 114.562 115.700 -0.356 0.000 2.317 134 S HA -0.172 4.576 4.470 0.464 0.000 0.212 134 S C 1.226 175.666 174.600 -0.266 0.000 1.030 134 S CA 0.384 58.417 58.200 -0.278 0.000 0.970 134 S CB -0.347 62.673 63.200 -0.300 0.000 0.928 134 S HN 0.417 nan 8.310 nan 0.000 0.451 135 Y N 3.082 123.013 120.300 -0.615 0.000 2.981 135 Y HA 0.133 4.960 4.550 0.463 0.000 0.378 135 Y C 0.773 176.488 175.900 -0.308 0.000 1.047 135 Y CA 0.240 58.095 58.100 -0.408 0.000 1.698 135 Y CB -0.446 37.717 38.460 -0.496 0.000 1.780 135 Y HN 0.015 nan 8.280 nan 0.000 0.452 136 R N 0.759 121.076 120.500 -0.305 0.000 2.452 136 R HA 0.229 4.848 4.340 0.464 0.000 0.345 136 R C -0.305 175.878 176.300 -0.196 0.000 0.798 136 R CA 0.185 56.127 56.100 -0.263 0.000 1.050 136 R CB -0.085 30.090 30.300 -0.208 0.000 1.726 136 R HN 0.526 nan 8.270 nan 0.000 0.510 137 L N -1.608 119.510 121.223 -0.176 0.000 4.013 137 L HA 0.229 4.847 4.340 0.464 0.000 0.387 137 L C 0.893 177.699 176.870 -0.107 0.000 1.204 137 L CA 0.458 55.221 54.840 -0.127 0.000 1.313 137 L CB 1.321 43.315 42.059 -0.109 0.000 1.538 137 L HN 0.286 nan 8.230 nan 0.000 0.625 138 G N 0.773 109.503 108.800 -0.116 0.000 2.268 138 G HA2 -0.356 3.883 3.960 0.464 0.000 0.240 138 G HA3 -0.356 3.883 3.960 0.464 0.000 0.240 138 G C 0.407 175.279 174.900 -0.047 0.000 1.010 138 G CA 0.351 45.406 45.100 -0.076 0.000 0.618 138 G HN 0.170 nan 8.290 nan 0.000 0.516 139 M N 1.012 120.575 119.600 -0.061 0.000 2.178 139 M HA 0.210 4.968 4.480 0.464 0.000 0.298 139 M C 0.957 177.260 176.300 0.005 0.000 0.973 139 M CA 1.098 56.372 55.300 -0.043 0.000 1.044 139 M CB 0.245 32.806 32.600 -0.067 0.000 1.396 139 M HN 0.376 nan 8.290 nan 0.000 0.420 140 R N 2.888 123.398 120.500 0.017 0.000 2.393 140 R HA 0.346 4.964 4.340 0.464 0.000 0.310 140 R C -2.022 174.369 176.300 0.153 0.000 0.968 140 R CA -1.727 54.422 56.100 0.082 0.000 0.867 140 R CB 0.665 30.981 30.300 0.027 0.000 1.124 140 R HN 0.522 nan 8.270 nan 0.000 0.450 141 P HA -0.309 nan 4.420 nan 0.000 0.220 141 P C 0.641 178.198 177.300 0.428 0.000 0.963 141 P CA 0.555 63.917 63.100 0.437 0.000 1.015 141 P CB -0.020 31.956 31.700 0.460 0.000 0.609 142 W N -1.108 120.282 121.300 0.151 0.000 1.649 142 W HA -0.390 4.547 4.660 0.461 0.000 0.316 142 W C 1.984 178.544 176.519 0.070 0.000 1.812 142 W CA 2.277 59.677 57.345 0.093 0.000 2.192 142 W CB -2.061 27.442 29.460 0.073 0.000 0.939 142 W HN 0.079 nan 8.180 nan 0.000 0.456 143 I N 0.717 121.544 120.570 0.428 0.000 2.229 143 I HA -0.445 4.004 4.170 0.464 0.000 0.250 143 I C 2.827 179.079 176.117 0.225 0.000 1.096 143 I CA 2.348 63.807 61.300 0.264 0.000 1.358 143 I CB -0.784 37.301 38.000 0.143 0.000 1.047 143 I HN 0.420 nan 8.210 nan 0.000 0.422 144 C N 0.041 119.486 119.300 0.241 0.000 2.398 144 C HA -0.157 4.582 4.460 0.464 0.000 0.276 144 C C 2.757 177.862 174.990 0.192 0.000 1.222 144 C CA 1.312 60.461 59.018 0.218 0.000 1.746 144 C CB -0.860 27.034 27.740 0.255 0.000 2.039 144 C HN 0.397 nan 8.230 nan 0.000 0.470 145 V N 1.524 121.527 119.914 0.148 0.000 2.809 145 V HA -0.029 4.369 4.120 0.464 0.000 0.256 145 V C 2.891 178.997 176.094 0.020 0.000 1.080 145 V CA 1.721 64.081 62.300 0.099 0.000 1.102 145 V CB -1.171 30.678 31.823 0.043 0.000 0.705 145 V HN 0.717 nan 8.190 nan 0.000 0.475 146 A N -0.802 122.034 122.820 0.028 0.000 1.930 146 A HA -0.248 4.350 4.320 0.464 0.000 0.217 146 A C 2.104 179.685 177.584 -0.005 0.000 1.175 146 A CA 1.756 53.756 52.037 -0.062 0.000 0.627 146 A CB -0.670 18.357 19.000 0.045 0.000 0.815 146 A HN 0.662 nan 8.150 nan 0.000 0.443 147 Y N 0.881 121.180 120.300 -0.002 0.000 2.546 147 Y HA -0.010 4.797 4.550 0.429 0.000 0.287 147 Y C 2.381 178.313 175.900 0.054 0.000 1.158 147 Y CA 0.998 59.122 58.100 0.040 0.000 1.307 147 Y CB 0.070 38.597 38.460 0.112 0.000 1.036 147 Y HN 0.417 nan 8.280 nan 0.000 0.532 148 S N -0.692 115.033 115.700 0.042 0.000 2.561 148 S HA 0.018 4.766 4.470 0.464 0.000 0.225 148 S C 1.835 176.473 174.600 0.064 0.000 0.977 148 S CA 0.492 58.730 58.200 0.064 0.000 0.926 148 S CB -0.216 63.108 63.200 0.206 0.000 0.769 148 S HN 0.442 nan 8.310 nan 0.000 0.533 149 A N 2.346 125.078 122.820 -0.146 0.000 1.911 149 A HA 0.357 4.955 4.320 0.464 0.000 0.212 149 A C -0.165 177.339 177.584 -0.133 0.000 1.189 149 A CA 0.504 52.400 52.037 -0.235 0.000 0.639 149 A CB -1.241 17.412 19.000 -0.579 0.000 0.839 149 A HN 0.541 nan 8.150 nan 0.000 0.449 150 P HA -0.028 nan 4.420 nan 0.000 0.219 150 P C 1.605 178.801 177.300 -0.172 0.000 1.154 150 P CA 0.357 63.345 63.100 -0.187 0.000 0.826 150 P CB 0.038 31.609 31.700 -0.214 0.000 0.795 151 L N 0.003 121.037 121.223 -0.315 0.000 2.013 151 L HA -0.209 4.409 4.340 0.464 0.000 0.212 151 L C 2.193 179.198 176.870 0.225 0.000 1.073 151 L CA 2.151 56.945 54.840 -0.077 0.000 0.753 151 L CB -1.458 40.569 42.059 -0.054 0.000 0.890 151 L HN -0.115 nan 8.230 nan 0.000 0.432 152 A N -1.171 121.750 122.820 0.169 0.000 1.852 152 A HA -0.317 4.281 4.320 0.464 0.000 0.217 152 A C 2.341 180.062 177.584 0.227 0.000 1.215 152 A CA 2.656 54.823 52.037 0.217 0.000 0.641 152 A CB -1.417 17.694 19.000 0.184 0.000 0.838 152 A HN 0.535 nan 8.150 nan 0.000 0.450 153 S N -0.355 115.428 115.700 0.138 0.000 2.444 153 S HA -0.160 4.589 4.470 0.464 0.000 0.244 153 S C 1.967 176.635 174.600 0.114 0.000 1.025 153 S CA 1.445 59.709 58.200 0.107 0.000 0.995 153 S CB -0.439 62.791 63.200 0.050 0.000 0.781 153 S HN 0.882 nan 8.310 nan 0.000 0.496 154 A N -0.217 122.664 122.820 0.102 0.000 2.044 154 A HA 0.301 4.899 4.320 0.464 0.000 0.213 154 A C 1.652 179.278 177.584 0.069 0.000 1.169 154 A CA 0.266 52.324 52.037 0.035 0.000 0.724 154 A CB -0.461 18.457 19.000 -0.137 0.000 0.840 154 A HN 0.453 nan 8.150 nan 0.000 0.463 155 F N 0.351 120.361 119.950 0.100 0.000 2.325 155 F HA 0.007 4.883 4.527 0.581 0.000 0.299 155 F C 2.647 178.550 175.800 0.171 0.000 1.090 155 F CA 0.794 58.867 58.000 0.121 0.000 1.392 155 F CB -0.152 38.898 39.000 0.083 0.000 1.053 155 F HN 0.270 nan 8.300 nan 0.000 0.521 156 A N -0.099 122.912 122.820 0.318 0.000 1.845 156 A HA -0.156 4.442 4.320 0.464 0.000 0.215 156 A C 2.140 179.846 177.584 0.202 0.000 1.195 156 A CA 1.957 54.141 52.037 0.245 0.000 0.616 156 A CB -1.228 17.881 19.000 0.181 0.000 0.832 156 A HN 0.110 nan 8.150 nan 0.000 0.443 157 V N -1.501 118.486 119.914 0.122 0.000 3.444 157 V HA -0.058 4.340 4.120 0.464 0.000 0.271 157 V C 1.195 177.100 176.094 -0.315 0.000 1.188 157 V CA 1.471 63.663 62.300 -0.181 0.000 1.168 157 V CB -1.184 30.461 31.823 -0.298 0.000 0.810 157 V HN 0.585 nan 8.190 nan 0.000 0.500 158 F N -2.883 117.035 119.950 -0.052 0.000 2.897 158 F HA 0.269 5.160 4.527 0.607 0.000 0.364 158 F C 1.166 177.007 175.800 0.068 0.000 0.940 158 F CA 0.009 57.974 58.000 -0.057 0.000 1.106 158 F CB 0.576 39.425 39.000 -0.251 0.000 1.034 158 F HN 0.051 nan 8.300 nan 0.000 0.583 159 L N -0.536 120.875 121.223 0.313 0.000 2.666 159 L HA 0.299 4.918 4.340 0.464 0.000 0.184 159 L C 1.841 178.879 176.870 0.280 0.000 1.092 159 L CA 0.764 55.809 54.840 0.343 0.000 0.857 159 L CB -0.601 41.680 42.059 0.371 0.000 1.281 159 L HN -0.173 nan 8.230 nan 0.000 0.489 160 I N -0.075 120.656 120.570 0.268 0.000 2.052 160 I HA -0.347 4.101 4.170 0.464 0.000 0.235 160 I C 2.497 178.647 176.117 0.054 0.000 1.046 160 I CA 2.039 63.446 61.300 0.179 0.000 1.308 160 I CB -1.658 36.487 38.000 0.241 0.000 1.031 160 I HN 0.344 nan 8.210 nan 0.000 0.395 161 Y N 2.059 122.385 120.300 0.043 0.000 2.081 161 Y HA -0.226 4.600 4.550 0.461 0.000 0.280 161 Y C -0.260 175.625 175.900 -0.025 0.000 1.163 161 Y CA 2.480 60.600 58.100 0.032 0.000 1.135 161 Y CB -1.597 36.949 38.460 0.145 0.000 0.970 161 Y HN 0.163 nan 8.280 nan 0.000 0.498 162 P HA -0.186 nan 4.420 nan 0.000 0.215 162 P C 1.609 178.762 177.300 -0.244 0.000 1.157 162 P CA 2.045 65.105 63.100 -0.068 0.000 0.863 162 P CB -0.111 31.603 31.700 0.023 0.000 0.787 163 I N -1.051 119.414 120.570 -0.174 0.000 2.530 163 I HA -0.170 4.279 4.170 0.464 0.000 0.257 163 I C 2.261 178.157 176.117 -0.369 0.000 1.179 163 I CA 1.578 62.760 61.300 -0.197 0.000 1.440 163 I CB -0.989 36.987 38.000 -0.040 0.000 1.087 163 I HN 0.051 nan 8.210 nan 0.000 0.440 164 G N -0.032 108.444 108.800 -0.540 0.000 2.396 164 G HA2 -0.142 4.096 3.960 0.464 0.000 0.214 164 G HA3 -0.142 4.096 3.960 0.464 0.000 0.214 164 G C 1.435 176.026 174.900 -0.515 0.000 1.166 164 G CA 0.112 44.718 45.100 -0.823 0.000 0.793 164 G HN 0.403 nan 8.290 nan 0.000 0.533 165 Q N -0.248 119.279 119.800 -0.454 0.000 2.198 165 Q HA 0.308 4.927 4.340 0.464 0.000 0.209 165 Q C 1.226 177.098 176.000 -0.213 0.000 0.848 165 Q CA 0.220 55.830 55.803 -0.322 0.000 0.974 165 Q CB 0.998 29.514 28.738 -0.371 0.000 1.115 165 Q HN 0.483 nan 8.270 nan 0.000 0.494 166 G N 1.530 110.197 108.800 -0.222 0.000 2.132 166 G HA2 -0.242 3.996 3.960 0.464 0.000 0.234 166 G HA3 -0.242 3.996 3.960 0.464 0.000 0.234 166 G C -0.022 174.766 174.900 -0.187 0.000 0.989 166 G CA 0.412 45.406 45.100 -0.177 0.000 0.676 166 G HN 0.316 nan 8.290 nan 0.000 0.522 167 S N -1.915 113.634 115.700 -0.251 0.000 2.674 167 S HA 0.411 5.159 4.470 0.464 0.000 0.321 167 S C 0.639 175.131 174.600 -0.179 0.000 0.934 167 S CA 0.186 58.233 58.200 -0.255 0.000 0.827 167 S CB -0.337 62.807 63.200 -0.092 0.000 1.041 167 S HN 0.751 nan 8.310 nan 0.000 0.470 168 F N 2.677 122.710 119.950 0.138 0.000 2.287 168 F HA -0.047 4.759 4.527 0.465 0.000 0.301 168 F C 2.808 178.631 175.800 0.039 0.000 1.069 168 F CA 1.425 59.527 58.000 0.170 0.000 1.372 168 F CB -0.757 38.435 39.000 0.321 0.000 1.056 168 F HN 0.649 nan 8.300 nan 0.000 0.523 169 S N -0.783 114.992 115.700 0.124 0.000 2.389 169 S HA -0.197 4.551 4.470 0.464 0.000 0.231 169 S C 0.862 175.454 174.600 -0.013 0.000 1.052 169 S CA 1.553 59.747 58.200 -0.009 0.000 1.053 169 S CB -0.392 62.800 63.200 -0.013 0.000 0.886 169 S HN 0.243 nan 8.310 nan 0.000 0.456 170 D N -1.080 119.364 120.400 0.074 0.000 2.437 170 D HA 0.574 5.492 4.640 0.464 0.000 0.259 170 D C 0.174 176.616 176.300 0.237 0.000 1.118 170 D CA 0.933 55.032 54.000 0.165 0.000 1.017 170 D CB 1.125 42.068 40.800 0.237 0.000 1.120 170 D HN 0.461 nan 8.370 nan 0.000 0.541 171 G N 1.160 110.169 108.800 0.347 0.000 3.292 171 G HA2 -0.202 4.037 3.960 0.464 0.000 0.636 171 G HA3 -0.202 4.037 3.960 0.464 0.000 0.636 171 G C 0.234 174.903 174.900 -0.385 0.000 1.069 171 G CA -0.117 45.055 45.100 0.121 0.000 0.890 171 G HN 0.598 nan 8.290 nan 0.000 0.427 172 M N 2.824 121.736 119.600 -1.147 0.000 2.157 172 M HA -0.103 4.656 4.480 0.464 0.000 0.572 172 M C -1.658 174.311 176.300 -0.551 0.000 1.259 172 M CA 0.495 55.136 55.300 -1.097 0.000 0.599 172 M CB 0.105 31.660 32.600 -1.742 0.000 1.884 172 M HN 0.347 nan 8.290 nan 0.000 0.575 173 P HA 0.190 nan 4.420 nan 0.000 0.272 173 P C -0.760 176.545 177.300 0.009 0.000 1.230 173 P CA -0.164 62.910 63.100 -0.044 0.000 0.788 173 P CB 0.586 32.231 31.700 -0.091 0.000 0.949 174 L N 1.311 122.622 121.223 0.145 0.000 2.397 174 L HA 0.576 5.195 4.340 0.464 0.000 0.271 174 L C 1.028 177.983 176.870 0.142 0.000 1.148 174 L CA 0.063 55.010 54.840 0.178 0.000 0.825 174 L CB -0.453 41.778 42.059 0.286 0.000 1.117 174 L HN 0.617 nan 8.230 nan 0.000 0.456 175 G N 1.976 110.882 108.800 0.177 0.000 2.617 175 G HA2 -0.118 4.120 3.960 0.464 0.000 0.686 175 G HA3 -0.118 4.120 3.960 0.464 0.000 0.686 175 G C 0.235 175.164 174.900 0.049 0.000 1.214 175 G CA -0.522 44.690 45.100 0.185 0.000 0.796 175 G HN 0.538 nan 8.290 nan 0.000 0.654 176 I N 0.821 121.429 120.570 0.064 0.000 2.052 176 I HA -0.266 4.182 4.170 0.464 0.000 0.235 176 I C 2.975 179.048 176.117 -0.073 0.000 1.046 176 I CA 2.405 63.677 61.300 -0.046 0.000 1.308 176 I CB -0.789 37.291 38.000 0.133 0.000 1.031 176 I HN 0.639 nan 8.210 nan 0.000 0.395 177 S N 0.889 116.694 115.700 0.176 0.000 2.359 177 S HA -0.197 4.552 4.470 0.464 0.000 0.222 177 S C 2.122 176.803 174.600 0.134 0.000 1.038 177 S CA 1.514 59.885 58.200 0.285 0.000 1.051 177 S CB -1.146 62.162 63.200 0.181 0.000 0.944 177 S HN 0.689 nan 8.310 nan 0.000 0.433 178 G N 1.264 110.090 108.800 0.044 0.000 2.545 178 G HA2 -0.302 3.937 3.960 0.464 0.000 0.222 178 G HA3 -0.302 3.937 3.960 0.464 0.000 0.222 178 G C 1.415 176.320 174.900 0.008 0.000 1.126 178 G CA 1.841 46.949 45.100 0.013 0.000 0.754 178 G HN 0.536 nan 8.290 nan 0.000 0.583 179 T N 0.704 115.209 114.554 -0.083 0.000 2.732 179 T HA -0.019 4.609 4.350 0.464 0.000 0.261 179 T C 2.067 176.748 174.700 -0.032 0.000 1.040 179 T CA 1.016 63.044 62.100 -0.120 0.000 1.145 179 T CB -0.432 68.246 68.868 -0.317 0.000 0.866 179 T HN 0.310 nan 8.240 nan 0.000 0.427 180 F N 2.214 122.203 119.950 0.065 0.000 2.147 180 F HA -0.193 4.618 4.527 0.474 0.000 0.301 180 F C 2.480 178.305 175.800 0.040 0.000 1.084 180 F CA 0.936 58.966 58.000 0.050 0.000 1.268 180 F CB -0.433 38.589 39.000 0.036 0.000 1.009 180 F HN 0.252 nan 8.300 nan 0.000 0.486 181 N N 0.546 119.371 118.700 0.207 0.000 2.073 181 N HA -0.250 4.768 4.740 0.464 0.000 0.190 181 N C 2.015 177.586 175.510 0.101 0.000 1.075 181 N CA 1.254 54.378 53.050 0.123 0.000 0.866 181 N CB -0.713 37.827 38.487 0.088 0.000 1.051 181 N HN 0.130 nan 8.380 nan 0.000 0.437 182 F N 1.719 121.643 119.950 -0.043 0.000 2.258 182 F HA -0.421 4.394 4.527 0.481 0.000 0.273 182 F C 2.764 178.534 175.800 -0.050 0.000 1.132 182 F CA 2.967 60.916 58.000 -0.085 0.000 1.430 182 F CB -1.050 37.849 39.000 -0.169 0.000 0.863 182 F HN 0.335 nan 8.300 nan 0.000 0.514 183 M N 0.082 119.618 119.600 -0.107 0.000 2.226 183 M HA -0.329 4.430 4.480 0.464 0.000 0.257 183 M C 2.202 178.439 176.300 -0.103 0.000 1.070 183 M CA 2.953 58.167 55.300 -0.143 0.000 1.087 183 M CB -0.639 32.004 32.600 0.071 0.000 1.278 183 M HN 0.457 nan 8.290 nan 0.000 0.426 184 I N -0.701 119.862 120.570 -0.012 0.000 2.052 184 I HA -0.361 4.087 4.170 0.464 0.000 0.235 184 I C 2.285 178.359 176.117 -0.071 0.000 1.046 184 I CA 1.814 63.108 61.300 -0.011 0.000 1.308 184 I CB -0.887 37.123 38.000 0.018 0.000 1.031 184 I HN 0.233 nan 8.210 nan 0.000 0.395 185 V N 1.005 120.850 119.914 -0.115 0.000 2.233 185 V HA -0.411 3.987 4.120 0.464 0.000 0.256 185 V C 2.305 178.260 176.094 -0.232 0.000 1.069 185 V CA 2.750 64.918 62.300 -0.219 0.000 1.054 185 V CB -0.968 30.711 31.823 -0.239 0.000 0.664 185 V HN 0.406 nan 8.190 nan 0.000 0.453 186 F N 0.255 119.962 119.950 -0.406 0.000 2.147 186 F HA -0.285 4.526 4.527 0.473 0.000 0.301 186 F C 2.662 178.344 175.800 -0.197 0.000 1.084 186 F CA 2.410 60.191 58.000 -0.366 0.000 1.268 186 F CB -0.241 38.348 39.000 -0.684 0.000 1.009 186 F HN 0.177 nan 8.300 nan 0.000 0.486 187 Q N 0.501 120.318 119.800 0.028 0.000 2.172 187 Q HA -0.114 4.505 4.340 0.464 0.000 0.200 187 Q C 2.115 178.065 176.000 -0.083 0.000 0.964 187 Q CA 1.381 57.188 55.803 0.006 0.000 0.855 187 Q CB -0.299 28.447 28.738 0.013 0.000 0.918 187 Q HN 0.493 nan 8.270 nan 0.000 0.444 188 A N 0.359 123.104 122.820 -0.124 0.000 2.119 188 A HA -0.049 4.549 4.320 0.464 0.000 0.216 188 A C 1.642 179.100 177.584 -0.209 0.000 1.152 188 A CA 0.667 52.629 52.037 -0.127 0.000 0.708 188 A CB -0.095 18.843 19.000 -0.103 0.000 0.805 188 A HN 0.394 nan 8.150 nan 0.000 0.460 189 E N -1.349 118.639 120.200 -0.352 0.000 2.385 189 E HA -0.003 4.626 4.350 0.464 0.000 0.194 189 E C 0.302 176.404 176.600 -0.830 0.000 1.013 189 E CA 0.441 56.491 56.400 -0.583 0.000 0.866 189 E CB 0.103 29.354 29.700 -0.749 0.000 0.832 189 E HN 0.724 nan 8.360 nan 0.000 0.500 190 H N -1.136 117.745 119.070 -0.315 0.000 3.650 190 H HA 0.128 4.963 4.556 0.464 0.000 0.260 190 H C 0.283 175.530 175.328 -0.134 0.000 1.194 190 H CA -0.142 55.752 56.048 -0.257 0.000 1.135 190 H CB 0.698 30.220 29.762 -0.399 0.000 1.612 190 H HN 0.033 nan 8.280 nan 0.000 0.703 191 N N 1.373 120.066 118.700 -0.011 0.000 2.713 191 N HA -0.190 4.829 4.740 0.464 0.000 0.251 191 N C 1.330 176.867 175.510 0.045 0.000 1.117 191 N CA 0.780 53.833 53.050 0.006 0.000 0.770 191 N CB -1.316 37.163 38.487 -0.014 0.000 1.137 191 N HN 0.448 nan 8.380 nan 0.000 0.566 192 I N 0.517 121.129 120.570 0.071 0.000 2.267 192 I HA -0.439 4.010 4.170 0.464 0.000 0.239 192 I C 2.333 178.464 176.117 0.023 0.000 0.984 192 I CA 2.123 63.465 61.300 0.070 0.000 1.272 192 I CB -0.602 37.384 38.000 -0.024 0.000 0.976 192 I HN 0.226 nan 8.210 nan 0.000 0.407 193 L N -0.630 120.557 121.223 -0.060 0.000 2.211 193 L HA -0.250 4.369 4.340 0.464 0.000 0.216 193 L C 1.962 178.906 176.870 0.123 0.000 1.092 193 L CA 1.167 56.011 54.840 0.006 0.000 0.767 193 L CB -0.503 41.570 42.059 0.024 0.000 0.894 193 L HN 0.449 nan 8.230 nan 0.000 0.437 194 M N -1.451 118.229 119.600 0.133 0.000 2.637 194 M HA 0.185 4.943 4.480 0.464 0.000 0.286 194 M C -0.049 176.433 176.300 0.304 0.000 1.246 194 M CA 0.293 55.703 55.300 0.184 0.000 0.978 194 M CB -0.731 31.916 32.600 0.079 0.000 1.417 194 M HN 0.043 nan 8.290 nan 0.000 0.487 195 H N 0.335 119.526 119.070 0.203 0.000 2.589 195 H HA 0.341 5.177 4.556 0.468 0.000 0.335 195 H C -2.174 173.342 175.328 0.314 0.000 1.019 195 H CA -1.861 54.318 56.048 0.219 0.000 1.213 195 H CB 2.152 31.997 29.762 0.137 0.000 1.472 195 H HN -0.096 nan 8.280 nan 0.000 0.508 196 P HA -0.203 nan 4.420 nan 0.000 0.214 196 P C 1.299 178.829 177.300 0.383 0.000 1.169 196 P CA 1.458 64.821 63.100 0.439 0.000 0.908 196 P CB -0.048 31.863 31.700 0.352 0.000 0.791 197 F N -2.063 118.101 119.950 0.356 0.000 2.271 197 F HA -0.245 4.558 4.527 0.460 0.000 0.302 197 F C 2.549 178.434 175.800 0.141 0.000 1.063 197 F CA 1.480 59.576 58.000 0.161 0.000 1.362 197 F CB -1.161 37.881 39.000 0.070 0.000 1.060 197 F HN 0.205 nan 8.300 nan 0.000 0.521 198 H N -0.025 119.177 119.070 0.220 0.000 2.370 198 H HA -0.038 4.795 4.556 0.462 0.000 0.304 198 H C 2.019 177.432 175.328 0.142 0.000 1.055 198 H CA 1.266 57.406 56.048 0.154 0.000 1.373 198 H CB -0.089 29.755 29.762 0.137 0.000 1.423 198 H HN 0.270 nan 8.280 nan 0.000 0.533 199 Q N 0.560 120.524 119.800 0.273 0.000 2.118 199 Q HA -0.187 4.432 4.340 0.464 0.000 0.211 199 Q C 2.624 178.652 176.000 0.047 0.000 0.998 199 Q CA 2.024 57.920 55.803 0.155 0.000 0.872 199 Q CB -0.078 28.758 28.738 0.163 0.000 0.925 199 Q HN 0.459 nan 8.270 nan 0.000 0.414 200 L N -0.491 120.734 121.223 0.004 0.000 2.275 200 L HA -0.082 4.536 4.340 0.464 0.000 0.215 200 L C 2.249 179.110 176.870 -0.015 0.000 1.119 200 L CA 0.723 55.524 54.840 -0.065 0.000 0.790 200 L CB -0.564 41.349 42.059 -0.243 0.000 0.919 200 L HN 0.337 nan 8.230 nan 0.000 0.443 201 G N -0.382 108.415 108.800 -0.006 0.000 2.403 201 G HA2 -0.121 4.117 3.960 0.464 0.000 0.216 201 G HA3 -0.121 4.117 3.960 0.464 0.000 0.216 201 G C 1.568 176.460 174.900 -0.013 0.000 1.154 201 G CA 0.619 45.705 45.100 -0.023 0.000 0.784 201 G HN 0.160 nan 8.290 nan 0.000 0.538 202 V N 1.660 121.546 119.914 -0.047 0.000 2.307 202 V HA -0.087 4.311 4.120 0.464 0.000 0.245 202 V C 3.327 179.559 176.094 0.231 0.000 1.045 202 V CA 1.919 64.274 62.300 0.092 0.000 1.024 202 V CB -0.960 30.869 31.823 0.009 0.000 0.651 202 V HN 0.444 nan 8.190 nan 0.000 0.449 203 A N 0.784 123.712 122.820 0.179 0.000 1.873 203 A HA -0.162 4.437 4.320 0.464 0.000 0.218 203 A C 2.430 180.326 177.584 0.520 0.000 1.193 203 A CA 2.303 54.540 52.037 0.333 0.000 0.629 203 A CB -1.473 17.702 19.000 0.291 0.000 0.826 203 A HN 0.531 nan 8.150 nan 0.000 0.447 204 G N -0.590 108.371 108.800 0.267 0.000 2.545 204 G HA2 -0.210 4.028 3.960 0.464 0.000 0.217 204 G HA3 -0.210 4.028 3.960 0.464 0.000 0.217 204 G C 1.552 176.661 174.900 0.349 0.000 1.218 204 G CA 1.750 46.960 45.100 0.184 0.000 0.787 204 G HN 0.384 nan 8.290 nan 0.000 0.571 205 V N -0.034 120.019 119.914 0.232 0.000 2.270 205 V HA -0.055 4.343 4.120 0.464 0.000 0.245 205 V C 2.450 178.690 176.094 0.243 0.000 1.043 205 V CA 1.663 64.077 62.300 0.191 0.000 1.014 205 V CB -0.740 31.150 31.823 0.111 0.000 0.645 205 V HN 0.279 nan 8.190 nan 0.000 0.447 206 F N 1.546 121.587 119.950 0.152 0.000 2.120 206 F HA -0.175 4.630 4.527 0.463 0.000 0.300 206 F C 2.275 178.173 175.800 0.165 0.000 1.095 206 F CA 1.923 60.003 58.000 0.134 0.000 1.249 206 F CB -0.910 38.160 39.000 0.117 0.000 0.995 206 F HN 0.188 nan 8.300 nan 0.000 0.480 207 G N -0.999 108.094 108.800 0.489 0.000 2.434 207 G HA2 -0.135 4.104 3.960 0.464 0.000 0.214 207 G HA3 -0.135 4.104 3.960 0.464 0.000 0.214 207 G C 2.042 177.246 174.900 0.506 0.000 1.202 207 G CA 0.687 46.050 45.100 0.438 0.000 0.788 207 G HN 0.543 nan 8.290 nan 0.000 0.539 208 G N 1.491 110.615 108.800 0.539 0.000 2.679 208 G HA2 -0.182 4.056 3.960 0.464 0.000 0.222 208 G HA3 -0.182 4.056 3.960 0.464 0.000 0.222 208 G C 2.086 177.153 174.900 0.278 0.000 1.164 208 G CA 2.248 47.583 45.100 0.391 0.000 0.769 208 G HN 0.809 nan 8.290 nan 0.000 0.610 209 A N 0.609 123.525 122.820 0.159 0.000 1.873 209 A HA -0.024 4.574 4.320 0.464 0.000 0.218 209 A C 2.429 180.046 177.584 0.055 0.000 1.193 209 A CA 2.277 54.352 52.037 0.063 0.000 0.629 209 A CB -0.669 18.313 19.000 -0.030 0.000 0.826 209 A HN 0.892 nan 8.150 nan 0.000 0.447 210 L N -0.846 120.391 121.223 0.022 0.000 1.997 210 L HA -0.191 4.427 4.340 0.464 0.000 0.216 210 L C 2.191 178.982 176.870 -0.131 0.000 1.074 210 L CA 2.342 57.116 54.840 -0.110 0.000 0.763 210 L CB -1.424 40.485 42.059 -0.249 0.000 0.890 210 L HN 0.350 nan 8.230 nan 0.000 0.434 211 F N -0.441 119.512 119.950 0.005 0.000 2.075 211 F HA -0.206 4.600 4.527 0.464 0.000 0.297 211 F C 2.969 178.809 175.800 0.067 0.000 1.113 211 F CA 1.824 59.848 58.000 0.041 0.000 1.218 211 F CB -1.509 37.512 39.000 0.034 0.000 0.984 211 F HN 0.398 nan 8.300 nan 0.000 0.472 212 C N 0.652 120.101 119.300 0.248 0.000 2.391 212 C HA -0.235 4.503 4.460 0.464 0.000 0.276 212 C C 3.071 178.130 174.990 0.115 0.000 1.217 212 C CA 1.216 60.333 59.018 0.165 0.000 1.766 212 C CB -1.494 26.315 27.740 0.114 0.000 2.046 212 C HN 0.504 nan 8.230 nan 0.000 0.475 213 A N 0.282 123.146 122.820 0.073 0.000 1.851 213 A HA -0.187 4.411 4.320 0.464 0.000 0.216 213 A C 2.301 179.912 177.584 0.045 0.000 1.195 213 A CA 2.257 54.313 52.037 0.033 0.000 0.622 213 A CB -0.750 18.250 19.000 -0.001 0.000 0.831 213 A HN 0.683 nan 8.150 nan 0.000 0.444 214 M N -2.269 117.373 119.600 0.070 0.000 2.066 214 M HA -0.151 4.608 4.480 0.464 0.000 0.259 214 M C 2.326 178.706 176.300 0.132 0.000 1.074 214 M CA 2.177 57.543 55.300 0.109 0.000 1.114 214 M CB -0.849 31.842 32.600 0.151 0.000 1.306 214 M HN 0.719 nan 8.290 nan 0.000 0.411 215 H N 0.182 119.291 119.070 0.065 0.000 2.260 215 H HA -0.192 4.642 4.556 0.464 0.000 0.288 215 H C 1.887 177.193 175.328 -0.036 0.000 1.094 215 H CA 2.576 58.620 56.048 -0.008 0.000 1.197 215 H CB -0.988 28.742 29.762 -0.052 0.000 1.346 215 H HN 0.419 nan 8.280 nan 0.000 0.486 216 G N -1.010 107.734 108.800 -0.093 0.000 2.469 216 G HA2 -0.340 3.898 3.960 0.464 0.000 0.220 216 G HA3 -0.340 3.898 3.960 0.464 0.000 0.220 216 G C 2.023 176.839 174.900 -0.140 0.000 1.136 216 G CA 1.450 46.448 45.100 -0.171 0.000 0.759 216 G HN 0.585 nan 8.290 nan 0.000 0.562 217 S N 0.235 115.899 115.700 -0.060 0.000 2.354 217 S HA -0.070 4.678 4.470 0.464 0.000 0.219 217 S C 2.478 177.045 174.600 -0.055 0.000 1.035 217 S CA 1.449 59.625 58.200 -0.039 0.000 1.037 217 S CB -0.421 62.784 63.200 0.008 0.000 0.956 217 S HN 0.310 nan 8.310 nan 0.000 0.428 218 L N 1.147 122.364 121.223 -0.010 0.000 2.083 218 L HA -0.069 4.549 4.340 0.464 0.000 0.209 218 L C 2.579 179.400 176.870 -0.081 0.000 1.083 218 L CA 0.946 55.796 54.840 0.017 0.000 0.752 218 L CB -0.747 41.405 42.059 0.154 0.000 0.899 218 L HN 0.233 nan 8.230 nan 0.000 0.433 219 V N -0.281 119.493 119.914 -0.233 0.000 2.214 219 V HA -0.357 4.041 4.120 0.464 0.000 0.247 219 V C 2.570 178.543 176.094 -0.202 0.000 1.051 219 V CA 2.623 64.680 62.300 -0.404 0.000 1.003 219 V CB -0.937 30.453 31.823 -0.723 0.000 0.635 219 V HN 0.470 nan 8.190 nan 0.000 0.447 220 T N 0.691 115.142 114.554 -0.172 0.000 2.721 220 T HA -0.189 4.440 4.350 0.464 0.000 0.268 220 T C 1.585 176.247 174.700 -0.063 0.000 1.038 220 T CA 1.828 63.873 62.100 -0.092 0.000 1.145 220 T CB -0.451 68.367 68.868 -0.082 0.000 0.858 220 T HN 0.704 nan 8.240 nan 0.000 0.459 221 S N 0.444 116.096 115.700 -0.080 0.000 2.942 221 S HA 0.382 5.130 4.470 0.464 0.000 0.244 221 S C 0.362 174.933 174.600 -0.047 0.000 1.011 221 S CA -0.203 57.941 58.200 -0.093 0.000 1.102 221 S CB -0.272 62.829 63.200 -0.166 0.000 0.812 221 S HN 0.328 nan 8.310 nan 0.000 0.486 222 S N -1.432 114.269 115.700 0.002 0.000 0.000 222 S HA 0.835 5.584 4.470 0.464 0.000 0.000 222 S C -1.132 173.540 174.600 0.121 0.000 0.000 222 S CA -0.038 58.207 58.200 0.074 0.000 0.000 222 S CB 0.593 63.879 63.200 0.142 0.000 0.000 222 S HN 1.621 nan 8.310 nan 0.000 0.000 223 L N -1.201 nan 121.223 nan 0.000 0.000 223 L HA 0.974 5.592 4.340 0.464 0.000 0.000 223 L C -0.164 nan 176.870 nan 0.000 0.000 223 L CA -0.139 54.745 54.840 0.074 0.000 0.000 223 L CB -0.523 nan 42.059 nan 0.000 0.000 223 L HN 2.477 nan 8.230 nan 0.000 0.000 224 I N -3.436 nan 120.570 nan 0.000 0.000 224 I HA 1.299 5.748 4.170 0.464 0.000 0.000 224 I C -0.138 nan 176.117 nan 0.000 0.000 224 I CA 0.240 61.552 61.300 0.020 0.000 0.000 224 I CB 0.600 nan 38.000 nan 0.000 0.000 224 I HN 3.144 nan 8.210 nan 0.000 0.000 225 R N -0.132 nan 120.500 nan 0.000 0.000 225 R HA 1.252 5.870 4.340 0.464 0.000 0.000 225 R C -0.177 nan 176.300 nan 0.000 0.000 225 R CA 1.205 57.311 56.100 0.011 0.000 0.000 225 R CB -0.745 nan 30.300 nan 0.000 0.000 225 R HN 3.121 nan 8.270 nan 0.000 0.000 226 E N -2.110 nan 120.200 nan 0.000 0.000 226 E HA 0.959 5.587 4.350 0.464 0.000 0.000 226 E C 0.100 nan 176.600 nan 0.000 0.000 226 E CA 0.457 56.859 56.400 0.004 0.000 0.000 226 E CB -0.112 nan 29.700 nan 0.000 0.000 226 E HN 2.789 nan 8.360 nan 0.000 0.000 227 T N -2.501 nan 114.554 nan 0.000 0.000 227 T HA 1.147 5.775 4.350 0.464 0.000 0.000 227 T C 0.456 nan 174.700 nan 0.000 0.000 227 T CA 1.029 63.130 62.100 0.002 0.000 0.000 227 T CB 0.243 nan 68.868 nan 0.000 0.000 227 T HN 2.525 nan 8.240 nan 0.000 0.000 228 T N -2.037 nan 114.554 nan 0.000 0.000 228 T HA 1.128 5.756 4.350 0.464 0.000 0.000 228 T C -0.244 nan 174.700 nan 0.000 0.000 228 T CA 1.291 63.391 62.100 -0.000 0.000 0.000 228 T CB -0.481 nan 68.868 nan 0.000 0.000 228 T HN 2.704 nan 8.240 nan 0.000 0.000 229 E N -2.204 nan 120.200 nan 0.000 0.000 229 E HA 1.090 5.719 4.350 0.464 0.000 0.000 229 E C -0.152 nan 176.600 nan 0.000 0.000 229 E CA 0.542 56.941 56.400 -0.002 0.000 0.000 229 E CB -0.196 nan 29.700 nan 0.000 0.000 229 E HN 2.897 nan 8.360 nan 0.000 0.000 230 T N -2.665 nan 114.554 nan 0.000 0.000 230 T HA 1.086 5.715 4.350 0.464 0.000 0.000 230 T C 0.090 nan 174.700 nan 0.000 0.000 230 T CA 1.213 63.311 62.100 -0.003 0.000 0.000 230 T CB -0.335 nan 68.868 nan 0.000 0.000 230 T HN 2.311 nan 8.240 nan 0.000 0.000 231 E N -1.930 nan 120.200 nan 0.000 0.000 231 E HA 1.122 5.751 4.350 0.464 0.000 0.000 231 E C -0.291 nan 176.600 nan 0.000 0.000 231 E CA 0.520 56.918 56.400 -0.002 0.000 0.000 231 E CB -0.317 nan 29.700 nan 0.000 0.000 231 E HN 2.757 nan 8.360 nan 0.000 0.000 236 G N -2.166 106.912 108.800 0.464 0.000 0.000 236 G HA2 0.860 5.098 3.960 0.464 0.000 0.000 236 G HA3 0.860 5.098 3.960 0.464 0.000 0.000 236 G C -1.033 nan 174.900 nan 0.000 0.000 236 G CA 0.604 45.708 45.100 0.005 0.000 0.000 236 G HN 3.111 nan 8.290 nan 0.000 0.000 237 Y N -3.086 nan 120.300 nan 0.000 0.000 237 Y HA 1.026 5.854 4.550 0.464 0.000 0.000 237 Y C 0.006 nan 175.900 nan 0.000 0.000 237 Y CA 0.320 58.423 58.100 0.005 0.000 0.000 237 Y CB 0.346 nan 38.460 nan 0.000 0.000 237 Y HN 2.684 nan 8.280 nan 0.000 0.000 238 K N -0.929 nan 120.400 nan 0.000 0.000 238 K HA 1.159 5.757 4.320 0.464 0.000 0.000 238 K C -0.625 nan 176.600 nan 0.000 0.000 238 K CA -0.010 56.281 56.287 0.008 0.000 0.000 238 K CB -0.073 nan 32.500 nan 0.000 0.000 238 K HN 2.941 nan 8.250 nan 0.000 0.000 239 F N -2.096 nan 119.950 nan 0.000 0.000 239 F HA 0.845 5.651 4.527 0.464 0.000 0.000 239 F C 0.442 nan 175.800 nan 0.000 0.000 239 F CA -0.120 57.886 58.000 0.010 0.000 0.000 239 F CB 0.212 nan 39.000 nan 0.000 0.000 239 F HN 2.140 nan 8.300 nan 0.000 0.000 240 G N -1.784 nan 108.800 nan 0.000 0.000 240 G HA2 0.905 5.143 3.960 0.464 0.000 0.000 240 G HA3 0.905 5.143 3.960 0.464 0.000 0.000 240 G C -1.080 nan 174.900 nan 0.000 0.000 240 G CA 1.284 46.382 45.100 -0.004 0.000 0.000 240 G HN 3.188 nan 8.290 nan 0.000 0.000 241 Q N -3.121 nan 119.800 nan 0.000 0.000 241 Q HA 1.062 5.680 4.340 0.464 0.000 0.000 241 Q C -0.379 nan 176.000 nan 0.000 0.000 241 Q CA 1.081 56.874 55.803 -0.016 0.000 0.000 241 Q CB -0.205 nan 28.738 nan 0.000 0.000 241 Q HN 2.876 nan 8.270 nan 0.000 0.000 242 E N -0.911 nan 120.200 nan 0.000 0.000 242 E HA 0.724 5.353 4.350 0.464 0.000 0.000 242 E C -1.283 nan 176.600 nan 0.000 0.000 242 E CA 0.190 56.575 56.400 -0.025 0.000 0.000 242 E CB 0.466 nan 29.700 nan 0.000 0.000 242 E HN 1.292 nan 8.360 nan 0.000 0.000 243 E N -0.956 119.219 120.200 -0.041 0.000 0.000 243 E HA 0.388 5.016 4.350 0.464 0.000 0.000 243 E C -1.069 175.487 176.600 -0.074 0.000 0.000 243 E CA -0.825 55.541 56.400 -0.057 0.000 0.000 243 E CB 1.653 31.325 29.700 -0.048 0.000 0.000 243 E HN 0.594 nan 8.360 nan 0.000 0.000 244 E N -0.178 119.950 120.200 -0.119 0.000 2.312 244 E HA 0.297 4.925 4.350 0.464 0.000 0.259 244 E C 0.097 176.625 176.600 -0.120 0.000 1.122 244 E CA 0.274 56.568 56.400 -0.176 0.000 0.922 244 E CB 1.153 30.618 29.700 -0.392 0.000 1.109 244 E HN 0.430 nan 8.360 nan 0.000 0.442 245 T N 1.072 115.587 114.554 -0.065 0.000 3.039 245 T HA -0.014 4.615 4.350 0.464 0.000 0.250 245 T C 1.140 175.891 174.700 0.085 0.000 1.052 245 T CA 1.016 63.134 62.100 0.031 0.000 1.125 245 T CB -0.226 68.697 68.868 0.091 0.000 0.908 245 T HN 0.589 nan 8.240 nan 0.000 0.473 246 Y N 1.979 122.286 120.300 0.012 0.000 2.343 246 Y HA 0.298 5.126 4.550 0.464 0.000 0.294 246 Y C 0.463 176.376 175.900 0.023 0.000 1.122 246 Y CA -0.296 57.812 58.100 0.014 0.000 1.173 246 Y CB -0.802 37.667 38.460 0.014 0.000 1.077 246 Y HN 0.221 nan 8.280 nan 0.000 0.542 247 N N 1.783 120.277 118.700 -0.342 0.000 2.422 247 N HA -0.248 4.771 4.740 0.464 0.000 0.289 247 N C 0.199 175.725 175.510 0.026 0.000 1.385 247 N CA 0.706 53.633 53.050 -0.206 0.000 0.639 247 N CB -1.272 37.167 38.487 -0.080 0.000 0.914 247 N HN 0.654 nan 8.380 nan 0.000 0.516 248 I N 0.931 121.524 120.570 0.039 0.000 3.016 248 I HA -0.486 3.963 4.170 0.464 0.000 0.191 248 I C 2.450 178.681 176.117 0.190 0.000 0.870 248 I CA 2.534 63.967 61.300 0.223 0.000 1.180 248 I CB -1.053 37.044 38.000 0.162 0.000 0.901 248 I HN 0.529 nan 8.210 nan 0.000 0.345 249 V N 0.841 120.830 119.914 0.124 0.000 2.352 249 V HA -0.485 3.913 4.120 0.464 0.000 0.247 249 V C 2.577 178.776 176.094 0.176 0.000 1.073 249 V CA 2.978 65.354 62.300 0.127 0.000 1.104 249 V CB -1.650 30.213 31.823 0.067 0.000 0.847 249 V HN 0.745 nan 8.190 nan 0.000 0.472 250 A N -0.621 122.288 122.820 0.149 0.000 1.908 250 A HA -0.106 4.492 4.320 0.464 0.000 0.218 250 A C 2.387 180.093 177.584 0.203 0.000 1.181 250 A CA 2.977 55.105 52.037 0.152 0.000 0.627 250 A CB -0.871 18.196 19.000 0.112 0.000 0.818 250 A HN 0.927 nan 8.150 nan 0.000 0.445 251 A N -1.047 121.904 122.820 0.219 0.000 1.851 251 A HA -0.279 4.319 4.320 0.464 0.000 0.216 251 A C 2.199 179.945 177.584 0.270 0.000 1.195 251 A CA 1.931 54.113 52.037 0.242 0.000 0.622 251 A CB -1.125 18.013 19.000 0.230 0.000 0.831 251 A HN 0.729 nan 8.150 nan 0.000 0.444 252 H N -0.057 119.113 119.070 0.167 0.000 2.387 252 H HA -0.122 4.712 4.556 0.464 0.000 0.299 252 H C 2.221 177.648 175.328 0.163 0.000 1.099 252 H CA 1.823 57.952 56.048 0.134 0.000 1.315 252 H CB -0.595 29.211 29.762 0.073 0.000 1.380 252 H HN 0.410 nan 8.280 nan 0.000 0.513 253 G N -1.184 107.792 108.800 0.294 0.000 2.498 253 G HA2 -0.273 3.965 3.960 0.464 0.000 0.219 253 G HA3 -0.273 3.965 3.960 0.464 0.000 0.219 253 G C 1.535 176.551 174.900 0.195 0.000 1.119 253 G CA 0.831 46.070 45.100 0.232 0.000 0.766 253 G HN 0.583 nan 8.290 nan 0.000 0.552 254 Y N -0.983 119.367 120.300 0.083 0.000 2.539 254 Y HA 0.333 5.161 4.550 0.463 0.000 0.284 254 Y C 2.080 178.005 175.900 0.042 0.000 1.134 254 Y CA 0.055 58.188 58.100 0.054 0.000 1.251 254 Y CB -0.047 38.446 38.460 0.055 0.000 1.260 254 Y HN 0.055 nan 8.280 nan 0.000 0.528 255 F N 1.105 120.962 119.950 -0.156 0.000 2.031 255 F HA -0.007 4.798 4.527 0.463 0.000 0.295 255 F C 2.426 178.015 175.800 -0.352 0.000 1.133 255 F CA 2.378 60.208 58.000 -0.284 0.000 1.188 255 F CB -0.981 37.939 39.000 -0.134 0.000 0.974 255 F HN 0.089 nan 8.300 nan 0.000 0.473 256 G N -0.252 108.563 108.800 0.025 0.000 2.574 256 G HA2 -0.440 3.798 3.960 0.464 0.000 0.220 256 G HA3 -0.440 3.798 3.960 0.464 0.000 0.220 256 G C 1.795 176.616 174.900 -0.131 0.000 1.173 256 G CA 2.158 47.211 45.100 -0.078 0.000 0.772 256 G HN 0.630 nan 8.290 nan 0.000 0.585 257 R N -0.228 120.184 120.500 -0.148 0.000 2.127 257 R HA 0.137 4.755 4.340 0.464 0.000 0.238 257 R C 2.468 178.615 176.300 -0.255 0.000 1.134 257 R CA 1.875 57.883 56.100 -0.153 0.000 0.975 257 R CB -0.965 29.271 30.300 -0.106 0.000 0.865 257 R HN 0.486 nan 8.270 nan 0.000 0.447 258 L N -0.129 120.828 121.223 -0.444 0.000 2.071 258 L HA 0.194 4.812 4.340 0.464 0.000 0.201 258 L C 2.407 179.060 176.870 -0.362 0.000 1.076 258 L CA 1.651 56.209 54.840 -0.471 0.000 0.755 258 L CB -0.091 41.536 42.059 -0.721 0.000 0.915 258 L HN 0.389 nan 8.230 nan 0.000 0.445 259 I N -1.625 118.684 120.570 -0.436 0.000 2.400 259 I HA 0.136 4.585 4.170 0.464 0.000 0.248 259 I C 1.037 177.051 176.117 -0.172 0.000 1.109 259 I CA 1.120 62.227 61.300 -0.321 0.000 1.425 259 I CB -0.187 37.556 38.000 -0.428 0.000 1.094 259 I HN 0.189 nan 8.210 nan 0.000 0.425 260 F N -0.774 119.100 119.950 -0.128 0.000 2.907 260 F HA 0.471 5.276 4.527 0.464 0.000 0.308 260 F C -0.114 175.684 175.800 -0.005 0.000 0.829 260 F CA -0.849 57.119 58.000 -0.053 0.000 0.859 260 F CB -0.210 38.771 39.000 -0.033 0.000 3.497 260 F HN -0.090 nan 8.300 nan 0.000 0.255 261 Q N 0.218 120.034 119.800 0.026 0.000 2.295 261 Q HA 0.700 5.319 4.340 0.464 0.000 0.259 261 Q C -0.466 175.586 176.000 0.086 0.000 0.976 261 Q CA 0.062 55.906 55.803 0.067 0.000 0.923 261 Q CB -0.218 28.559 28.738 0.064 0.000 1.185 261 Q HN 2.641 nan 8.270 nan 0.000 0.410 262 Y N -0.696 119.678 120.300 0.123 0.000 2.419 262 Y HA 0.890 5.718 4.550 0.464 0.000 0.328 262 Y C 0.313 176.296 175.900 0.138 0.000 1.162 262 Y CA -1.466 56.700 58.100 0.111 0.000 1.174 262 Y CB 1.366 39.849 38.460 0.038 0.000 1.228 262 Y HN 1.615 nan 8.280 nan 0.000 0.473 263 A N 0.825 123.682 122.820 0.062 0.000 2.589 263 A HA 1.004 5.602 4.320 0.464 0.000 0.296 263 A C -0.317 177.272 177.584 0.008 0.000 1.062 263 A CA 0.010 52.073 52.037 0.044 0.000 0.686 263 A CB 0.768 19.793 19.000 0.041 0.000 1.282 263 A HN 2.811 nan 8.150 nan 0.000 0.404 264 S N -1.015 114.690 115.700 0.009 0.000 2.615 264 S HA 0.760 5.509 4.470 0.464 0.000 0.268 264 S C 0.933 175.538 174.600 0.010 0.000 1.146 264 S CA -0.171 58.032 58.200 0.005 0.000 0.818 264 S CB -0.549 62.647 63.200 -0.007 0.000 1.111 264 S HN 2.241 nan 8.310 nan 0.000 0.465 265 F N -0.278 119.676 119.950 0.007 0.000 2.063 265 F HA 0.155 4.960 4.527 0.464 0.000 0.297 265 F C 1.432 177.238 175.800 0.010 0.000 1.099 265 F CA 2.949 60.950 58.000 0.002 0.000 1.220 265 F CB -1.223 37.770 39.000 -0.013 0.000 0.972 265 F HN 1.965 nan 8.300 nan 0.000 0.487 266 N N -0.240 118.473 118.700 0.022 0.000 2.969 266 N HA 0.400 5.418 4.740 0.464 0.000 0.230 266 N C 0.066 175.604 175.510 0.047 0.000 1.397 266 N CA 0.039 53.104 53.050 0.026 0.000 0.762 266 N CB -0.673 37.828 38.487 0.022 0.000 1.495 266 N HN 0.464 nan 8.380 nan 0.000 0.583 267 N N 0.251 118.977 118.700 0.044 0.000 0.937 267 N HA -0.340 4.678 4.740 0.464 0.000 0.154 267 N C 1.933 177.514 175.510 0.119 0.000 0.355 267 N CA 2.005 55.097 53.050 0.071 0.000 0.874 267 N CB -0.989 37.543 38.487 0.075 0.000 1.683 267 N HN 0.716 nan 8.380 nan 0.000 0.553 268 S N 0.819 116.618 115.700 0.165 0.000 2.425 268 S HA -0.265 4.484 4.470 0.464 0.000 0.256 268 S C 1.907 176.633 174.600 0.210 0.000 1.101 268 S CA 2.274 60.624 58.200 0.250 0.000 1.188 268 S CB -0.201 63.115 63.200 0.193 0.000 1.085 268 S HN 0.390 nan 8.310 nan 0.000 0.439 269 R N 0.193 120.761 120.500 0.112 0.000 2.159 269 R HA -0.071 4.547 4.340 0.464 0.000 0.237 269 R C 2.608 179.004 176.300 0.159 0.000 1.131 269 R CA 1.657 57.815 56.100 0.095 0.000 0.982 269 R CB -0.371 29.957 30.300 0.047 0.000 0.868 269 R HN 0.709 nan 8.270 nan 0.000 0.453 270 S N -0.205 115.585 115.700 0.150 0.000 2.497 270 S HA -0.007 4.741 4.470 0.464 0.000 0.221 270 S C 1.681 176.410 174.600 0.216 0.000 1.037 270 S CA -0.183 58.119 58.200 0.170 0.000 0.920 270 S CB 0.021 63.270 63.200 0.082 0.000 0.800 270 S HN 0.175 nan 8.310 nan 0.000 0.505 271 L N 1.125 122.446 121.223 0.163 0.000 2.622 271 L HA 0.311 4.929 4.340 0.464 0.000 0.233 271 L C 1.286 178.164 176.870 0.012 0.000 1.156 271 L CA 1.452 56.338 54.840 0.078 0.000 0.866 271 L CB -0.561 41.523 42.059 0.041 0.000 0.980 271 L HN 0.296 nan 8.230 nan 0.000 0.448 272 H N -3.335 115.792 119.070 0.094 0.000 2.788 272 H HA 0.097 4.931 4.556 0.463 0.000 0.262 272 H C 1.445 176.858 175.328 0.143 0.000 0.968 272 H CA 0.792 56.859 56.048 0.031 0.000 1.218 272 H CB 0.070 29.824 29.762 -0.013 0.000 1.443 272 H HN 0.313 nan 8.280 nan 0.000 0.478 273 F N 0.062 120.142 119.950 0.217 0.000 2.113 273 F HA -0.177 4.632 4.527 0.469 0.000 0.297 273 F C 2.010 177.941 175.800 0.217 0.000 1.103 273 F CA 1.016 59.176 58.000 0.267 0.000 1.248 273 F CB -0.246 38.934 39.000 0.300 0.000 0.999 273 F HN 0.137 nan 8.300 nan 0.000 0.475 274 F N 1.074 121.280 119.950 0.427 0.000 2.154 274 F HA -0.264 4.544 4.527 0.468 0.000 0.301 274 F C 1.772 177.589 175.800 0.027 0.000 1.087 274 F CA 1.849 59.995 58.000 0.244 0.000 1.274 274 F CB -0.498 38.571 39.000 0.115 0.000 1.009 274 F HN -0.020 nan 8.300 nan 0.000 0.485 275 L N -0.354 120.890 121.223 0.035 0.000 2.044 275 L HA -0.129 4.490 4.340 0.464 0.000 0.205 275 L C 2.761 179.539 176.870 -0.154 0.000 1.075 275 L CA 1.086 55.851 54.840 -0.125 0.000 0.747 275 L CB -1.282 40.700 42.059 -0.129 0.000 0.903 275 L HN 0.170 nan 8.230 nan 0.000 0.435 276 A N -0.341 122.413 122.820 -0.110 0.000 2.125 276 A HA -0.032 4.566 4.320 0.464 0.000 0.219 276 A C 2.248 179.660 177.584 -0.287 0.000 1.156 276 A CA 1.763 53.716 52.037 -0.140 0.000 0.671 276 A CB -0.398 18.592 19.000 -0.017 0.000 0.794 276 A HN 0.461 nan 8.150 nan 0.000 0.459 277 A N -1.947 120.669 122.820 -0.340 0.000 1.988 277 A HA 0.177 4.775 4.320 0.464 0.000 0.201 277 A C 1.858 179.251 177.584 -0.318 0.000 1.410 277 A CA 0.573 52.399 52.037 -0.351 0.000 0.832 277 A CB -0.942 17.906 19.000 -0.253 0.000 0.981 277 A HN 0.673 nan 8.150 nan 0.000 0.492 278 W N 1.888 122.869 121.300 -0.531 0.000 2.278 278 W HA -0.241 4.698 4.660 0.464 0.000 0.339 278 W C -1.370 174.959 176.519 -0.316 0.000 1.348 278 W CA 3.245 60.264 57.345 -0.542 0.000 1.289 278 W CB -1.720 27.140 29.460 -1.001 0.000 1.124 278 W HN 0.214 nan 8.180 nan 0.000 0.469 279 P HA -0.159 nan 4.420 nan 0.000 0.215 279 P C 1.993 179.142 177.300 -0.252 0.000 1.157 279 P CA 2.298 65.348 63.100 -0.084 0.000 0.863 279 P CB -0.284 31.419 31.700 0.004 0.000 0.787 280 V N -0.230 119.469 119.914 -0.357 0.000 2.252 280 V HA -0.232 4.166 4.120 0.464 0.000 0.249 280 V C 2.417 178.135 176.094 -0.626 0.000 1.056 280 V CA 2.014 63.950 62.300 -0.606 0.000 1.022 280 V CB -1.318 30.024 31.823 -0.801 0.000 0.641 280 V HN -0.033 nan 8.190 nan 0.000 0.445 281 V N 0.640 120.332 119.914 -0.370 0.000 2.515 281 V HA -0.119 4.279 4.120 0.464 0.000 0.250 281 V C 2.584 178.698 176.094 0.033 0.000 1.058 281 V CA 1.888 64.190 62.300 0.003 0.000 1.064 281 V CB -1.293 30.556 31.823 0.044 0.000 0.675 281 V HN 0.620 nan 8.190 nan 0.000 0.461 282 G N 0.006 108.706 108.800 -0.168 0.000 2.421 282 G HA2 -0.200 4.038 3.960 0.464 0.000 0.216 282 G HA3 -0.200 4.038 3.960 0.464 0.000 0.216 282 G C 1.649 176.569 174.900 0.034 0.000 1.171 282 G CA 1.315 46.356 45.100 -0.098 0.000 0.775 282 G HN 0.390 nan 8.290 nan 0.000 0.543 283 V N -0.589 119.303 119.914 -0.036 0.000 2.379 283 V HA -0.096 4.302 4.120 0.464 0.000 0.245 283 V C 2.493 178.647 176.094 0.099 0.000 1.044 283 V CA 1.218 63.516 62.300 -0.002 0.000 1.036 283 V CB -0.576 31.195 31.823 -0.087 0.000 0.664 283 V HN 0.440 nan 8.190 nan 0.000 0.453 284 W N 0.480 121.717 121.300 -0.106 0.000 2.289 284 W HA -0.247 4.683 4.660 0.451 0.000 0.331 284 W C 2.508 178.946 176.519 -0.134 0.000 1.283 284 W CA 1.674 58.909 57.345 -0.183 0.000 1.252 284 W CB -1.571 27.678 29.460 -0.351 0.000 1.153 284 W HN 0.293 nan 8.180 nan 0.000 0.467 285 F N 0.131 120.220 119.950 0.232 0.000 2.154 285 F HA -0.278 4.530 4.527 0.468 0.000 0.301 285 F C 2.398 178.383 175.800 0.307 0.000 1.087 285 F CA 2.139 60.270 58.000 0.218 0.000 1.274 285 F CB -1.130 37.827 39.000 -0.072 0.000 1.009 285 F HN -0.240 nan 8.300 nan 0.000 0.485 286 T N -0.652 114.108 114.554 0.342 0.000 3.035 286 T HA -0.063 4.565 4.350 0.464 0.000 0.268 286 T C 2.121 176.936 174.700 0.193 0.000 1.109 286 T CA 0.881 63.126 62.100 0.242 0.000 1.119 286 T CB -0.352 68.594 68.868 0.131 0.000 0.900 286 T HN 0.327 nan 8.240 nan 0.000 0.503 287 A N 1.221 124.157 122.820 0.193 0.000 1.897 287 A HA 0.145 4.744 4.320 0.464 0.000 0.215 287 A C 2.203 179.880 177.584 0.156 0.000 1.181 287 A CA 0.795 52.928 52.037 0.160 0.000 0.620 287 A CB -0.596 18.508 19.000 0.174 0.000 0.821 287 A HN 0.424 nan 8.150 nan 0.000 0.443 288 L N -0.671 120.661 121.223 0.182 0.000 1.948 288 L HA -0.100 4.518 4.340 0.464 0.000 0.212 288 L C 2.914 179.826 176.870 0.069 0.000 1.074 288 L CA 1.225 56.154 54.840 0.147 0.000 0.753 288 L CB -1.346 40.869 42.059 0.260 0.000 0.888 288 L HN 0.470 nan 8.230 nan 0.000 0.432 289 G N 0.686 109.569 108.800 0.138 0.000 2.803 289 G HA2 -0.366 3.873 3.960 0.464 0.000 0.227 289 G HA3 -0.366 3.873 3.960 0.464 0.000 0.227 289 G C 1.473 176.301 174.900 -0.120 0.000 1.129 289 G CA 1.837 46.854 45.100 -0.139 0.000 0.755 289 G HN 0.348 nan 8.290 nan 0.000 0.634 290 I N 0.307 120.903 120.570 0.043 0.000 2.141 290 I HA -0.134 4.314 4.170 0.464 0.000 0.236 290 I C 2.995 179.230 176.117 0.198 0.000 1.071 290 I CA 1.338 62.719 61.300 0.135 0.000 1.345 290 I CB -0.555 37.496 38.000 0.085 0.000 1.066 290 I HN 0.139 nan 8.210 nan 0.000 0.406 291 S N 0.383 116.192 115.700 0.182 0.000 2.444 291 S HA -0.215 4.533 4.470 0.464 0.000 0.244 291 S C 1.875 176.620 174.600 0.243 0.000 1.025 291 S CA 1.929 60.269 58.200 0.233 0.000 0.995 291 S CB -0.526 62.793 63.200 0.197 0.000 0.781 291 S HN 0.503 nan 8.310 nan 0.000 0.496 292 T N 2.386 116.994 114.554 0.089 0.000 2.706 292 T HA 0.094 4.723 4.350 0.464 0.000 0.255 292 T C 1.750 176.480 174.700 0.050 0.000 1.048 292 T CA 1.043 63.151 62.100 0.013 0.000 1.153 292 T CB -0.325 68.430 68.868 -0.187 0.000 0.865 292 T HN 0.366 nan 8.240 nan 0.000 0.414 293 M N 1.164 120.757 119.600 -0.012 0.000 2.623 293 M HA -0.003 4.756 4.480 0.464 0.000 0.258 293 M C 2.406 178.654 176.300 -0.087 0.000 1.067 293 M CA 0.674 55.857 55.300 -0.195 0.000 1.068 293 M CB -0.481 31.893 32.600 -0.376 0.000 1.409 293 M HN 0.285 nan 8.290 nan 0.000 0.504 294 A N 0.405 123.289 122.820 0.106 0.000 1.835 294 A HA -0.020 4.578 4.320 0.464 0.000 0.213 294 A C 1.547 179.009 177.584 -0.204 0.000 1.210 294 A CA 0.891 52.867 52.037 -0.101 0.000 0.605 294 A CB -0.901 18.054 19.000 -0.075 0.000 0.860 294 A HN 0.413 nan 8.150 nan 0.000 0.447 295 F N 0.384 120.290 119.950 -0.073 0.000 2.724 295 F HA 0.007 4.810 4.527 0.460 0.000 0.297 295 F C 0.642 176.403 175.800 -0.065 0.000 1.200 295 F CA 1.008 58.966 58.000 -0.070 0.000 1.468 295 F CB -1.159 37.810 39.000 -0.052 0.000 1.116 295 F HN 0.393 nan 8.300 nan 0.000 0.599 296 N N 0.986 119.722 118.700 0.061 0.000 2.422 296 N HA -0.191 4.828 4.740 0.464 0.000 0.289 296 N C -1.412 174.117 175.510 0.031 0.000 1.385 296 N CA -0.096 52.980 53.050 0.043 0.000 0.639 296 N CB -0.527 37.987 38.487 0.045 0.000 0.914 296 N HN 0.158 nan 8.380 nan 0.000 0.516 297 L N 2.888 124.105 121.223 -0.011 0.000 2.666 297 L HA 0.458 5.076 4.340 0.464 0.000 0.258 297 L C -1.044 175.796 176.870 -0.051 0.000 0.991 297 L CA -0.586 54.232 54.840 -0.036 0.000 0.916 297 L CB 1.106 43.135 42.059 -0.049 0.000 1.199 297 L HN 0.386 nan 8.230 nan 0.000 0.439 298 N N 1.587 120.272 118.700 -0.025 0.000 2.379 298 N HA 0.623 5.641 4.740 0.464 0.000 0.260 298 N C 0.671 176.117 175.510 -0.107 0.000 1.254 298 N CA 0.183 53.244 53.050 0.019 0.000 0.958 298 N CB 0.452 39.017 38.487 0.130 0.000 1.208 298 N HN 0.633 nan 8.380 nan 0.000 0.532 299 G N -0.702 108.082 108.800 -0.027 0.000 2.529 299 G HA2 0.216 4.454 3.960 0.464 0.000 0.277 299 G HA3 0.216 4.454 3.960 0.464 0.000 0.277 299 G C -0.394 174.263 174.900 -0.405 0.000 1.383 299 G CA -0.399 44.575 45.100 -0.210 0.000 1.050 299 G HN 0.348 nan 8.290 nan 0.000 0.526 300 F N -0.295 119.492 119.950 -0.272 0.000 2.444 300 F HA 0.252 5.057 4.527 0.464 0.000 0.331 300 F C 0.935 176.410 175.800 -0.542 0.000 1.167 300 F CA 0.104 57.804 58.000 -0.501 0.000 1.262 300 F CB 0.810 39.285 39.000 -0.875 0.000 1.196 300 F HN 0.302 nan 8.300 nan 0.000 0.583 301 N N 2.195 120.652 118.700 -0.404 0.000 2.690 301 N HA 0.163 5.181 4.740 0.464 0.000 0.255 301 N C -1.218 174.232 175.510 -0.100 0.000 1.195 301 N CA -0.352 52.562 53.050 -0.226 0.000 0.790 301 N CB -0.088 38.348 38.487 -0.085 0.000 1.216 301 N HN 0.499 nan 8.380 nan 0.000 0.528 302 F N 1.403 121.418 119.950 0.108 0.000 2.974 302 F HA 0.290 5.096 4.527 0.465 0.000 0.292 302 F C 1.641 177.471 175.800 0.050 0.000 1.209 302 F CA -0.779 57.264 58.000 0.073 0.000 1.366 302 F CB 0.204 39.239 39.000 0.059 0.000 1.033 302 F HN 0.277 nan 8.300 nan 0.000 0.516 303 N N 0.371 119.178 118.700 0.179 0.000 2.069 303 N HA -0.174 4.845 4.740 0.464 0.000 0.191 303 N C 0.912 176.474 175.510 0.088 0.000 1.031 303 N CA 1.323 54.438 53.050 0.108 0.000 0.852 303 N CB -0.328 38.197 38.487 0.063 0.000 1.018 303 N HN 0.553 nan 8.380 nan 0.000 0.423 304 H N -1.043 118.079 119.070 0.087 0.000 2.529 304 H HA 0.694 5.529 4.556 0.464 0.000 0.348 304 H C -0.170 175.186 175.328 0.047 0.000 1.152 304 H CA -0.597 55.483 56.048 0.053 0.000 1.202 304 H CB 1.308 31.093 29.762 0.039 0.000 1.562 304 H HN 0.158 nan 8.280 nan 0.000 0.515 305 S N 0.665 116.378 115.700 0.022 0.000 2.626 305 S HA 0.553 5.302 4.470 0.464 0.000 0.275 305 S C -0.650 173.949 174.600 -0.003 0.000 1.175 305 S CA 0.017 58.220 58.200 0.005 0.000 0.982 305 S CB 0.257 63.454 63.200 -0.006 0.000 1.093 305 S HN 1.781 nan 8.310 nan 0.000 0.472 306 V N -1.570 118.341 119.914 -0.005 0.000 3.103 306 V HA 0.965 5.363 4.120 0.464 0.000 0.318 306 V C 0.842 176.930 176.094 -0.011 0.000 1.114 306 V CA -0.655 61.640 62.300 -0.008 0.000 1.020 306 V CB 1.170 32.991 31.823 -0.004 0.000 1.085 306 V HN 1.490 nan 8.190 nan 0.000 0.446 307 I N 0.423 120.985 120.570 -0.012 0.000 2.293 307 I HA 0.301 4.749 4.170 0.464 0.000 0.280 307 I C 1.155 177.266 176.117 -0.010 0.000 1.075 307 I CA 0.081 61.373 61.300 -0.013 0.000 1.702 307 I CB -1.601 36.390 38.000 -0.014 0.000 1.477 307 I HN 0.875 nan 8.210 nan 0.000 0.733 308 D N 2.457 122.851 120.400 -0.009 0.000 2.397 308 D HA -0.150 4.769 4.640 0.464 0.000 0.219 308 D C 2.211 178.507 176.300 -0.007 0.000 0.975 308 D CA 1.407 55.403 54.000 -0.006 0.000 0.940 308 D CB 0.209 41.006 40.800 -0.005 0.000 0.884 308 D HN 0.739 nan 8.370 nan 0.000 0.505 309 A N 0.460 123.275 122.820 -0.008 0.000 1.948 309 A HA -0.242 4.356 4.320 0.464 0.000 0.220 309 A C 2.150 179.730 177.584 -0.007 0.000 1.177 309 A CA 2.142 54.175 52.037 -0.008 0.000 0.636 309 A CB -0.118 18.877 19.000 -0.009 0.000 0.815 309 A HN 0.290 nan 8.150 nan 0.000 0.449 310 K N -4.574 115.821 120.400 -0.008 0.000 2.485 310 K HA 0.360 4.958 4.320 0.464 0.000 0.200 310 K C 1.023 177.619 176.600 -0.006 0.000 1.344 310 K CA 0.987 57.270 56.287 -0.007 0.000 0.948 310 K CB 0.490 32.986 32.500 -0.008 0.000 1.454 310 K HN 0.673 nan 8.250 nan 0.000 0.502 311 G N 0.773 109.569 108.800 -0.007 0.000 2.367 311 G HA2 -0.155 4.084 3.960 0.464 0.000 0.181 311 G HA3 -0.155 4.084 3.960 0.464 0.000 0.181 311 G C -0.689 174.207 174.900 -0.007 0.000 1.000 311 G CA -0.367 44.730 45.100 -0.005 0.000 0.693 311 G HN 0.202 nan 8.290 nan 0.000 0.480 312 N N 0.710 119.404 118.700 -0.009 0.000 2.353 312 N HA 0.266 5.285 4.740 0.464 0.000 0.248 312 N C 0.310 175.813 175.510 -0.012 0.000 1.240 312 N CA 0.506 53.550 53.050 -0.011 0.000 0.862 312 N CB 1.539 40.018 38.487 -0.013 0.000 1.086 312 N HN 0.150 nan 8.380 nan 0.000 0.453 313 V N 3.661 123.567 119.914 -0.013 0.000 2.439 313 V HA 0.250 4.648 4.120 0.464 0.000 0.282 313 V C 0.618 176.699 176.094 -0.022 0.000 1.039 313 V CA -0.753 61.539 62.300 -0.013 0.000 0.913 313 V CB 1.224 33.042 31.823 -0.008 0.000 0.983 313 V HN 0.411 nan 8.190 nan 0.000 0.460 314 I N 4.489 125.044 120.570 -0.025 0.000 2.428 314 I HA 0.272 4.720 4.170 0.464 0.000 0.289 314 I C 1.120 177.211 176.117 -0.043 0.000 1.019 314 I CA -0.033 61.244 61.300 -0.037 0.000 1.351 314 I CB 0.718 38.696 38.000 -0.037 0.000 1.412 314 I HN 0.647 nan 8.210 nan 0.000 0.513 315 N N 3.551 122.211 118.700 -0.067 0.000 2.075 315 N HA 0.113 5.131 4.740 0.464 0.000 0.182 315 N C -0.210 175.257 175.510 -0.072 0.000 1.092 315 N CA 0.842 53.847 53.050 -0.076 0.000 0.957 315 N CB 0.113 38.529 38.487 -0.119 0.000 1.071 315 N HN 0.670 nan 8.380 nan 0.000 0.456 316 T N -1.855 112.618 114.554 -0.136 0.000 2.998 316 T HA -0.063 4.565 4.350 0.464 0.000 0.408 316 T C -0.218 174.441 174.700 -0.069 0.000 1.548 316 T CA -0.521 61.521 62.100 -0.096 0.000 0.963 316 T CB -1.052 67.825 68.868 0.015 0.000 1.711 316 T HN 0.509 nan 8.240 nan 0.000 0.460 317 W N 1.557 122.878 121.300 0.035 0.000 2.401 317 W HA -0.001 4.937 4.660 0.464 0.000 0.264 317 W C 2.194 178.746 176.519 0.055 0.000 1.209 317 W CA 0.938 58.307 57.345 0.040 0.000 1.170 317 W CB -0.028 29.453 29.460 0.036 0.000 1.134 317 W HN 0.863 nan 8.180 nan 0.000 0.587 318 A N -0.876 122.101 122.820 0.262 0.000 2.195 318 A HA -0.042 4.557 4.320 0.464 0.000 0.210 318 A C 1.487 179.158 177.584 0.145 0.000 1.165 318 A CA 1.043 53.211 52.037 0.218 0.000 0.806 318 A CB -0.236 18.919 19.000 0.259 0.000 0.847 318 A HN 0.061 nan 8.150 nan 0.000 0.482 319 D N 0.395 120.855 120.400 0.101 0.000 2.120 319 D HA -0.043 4.876 4.640 0.464 0.000 0.202 319 D C 1.846 178.179 176.300 0.055 0.000 0.972 319 D CA 0.874 54.907 54.000 0.054 0.000 0.837 319 D CB -0.234 40.571 40.800 0.008 0.000 0.989 319 D HN 0.458 nan 8.370 nan 0.000 0.469 320 I N 1.108 121.718 120.570 0.067 0.000 2.091 320 I HA -0.283 4.165 4.170 0.464 0.000 0.239 320 I C 2.359 178.537 176.117 0.102 0.000 1.061 320 I CA 0.933 62.285 61.300 0.086 0.000 1.317 320 I CB -0.352 37.741 38.000 0.154 0.000 1.031 320 I HN -0.027 nan 8.210 nan 0.000 0.401 321 I N 0.650 121.302 120.570 0.137 0.000 2.285 321 I HA -0.429 4.020 4.170 0.464 0.000 0.253 321 I C 2.321 178.476 176.117 0.063 0.000 1.104 321 I CA 1.894 63.257 61.300 0.104 0.000 1.372 321 I CB -0.746 37.319 38.000 0.108 0.000 1.057 321 I HN 0.455 nan 8.210 nan 0.000 0.431 322 N N 0.422 119.155 118.700 0.055 0.000 2.148 322 N HA -0.194 4.824 4.740 0.464 0.000 0.186 322 N C 2.072 177.596 175.510 0.023 0.000 1.031 322 N CA 0.596 53.664 53.050 0.030 0.000 0.848 322 N CB 0.090 38.593 38.487 0.027 0.000 1.005 322 N HN 0.042 nan 8.380 nan 0.000 0.427 323 R N 1.223 121.740 120.500 0.028 0.000 2.133 323 R HA -0.143 4.475 4.340 0.464 0.000 0.245 323 R C 2.022 178.336 176.300 0.022 0.000 1.137 323 R CA 2.032 58.145 56.100 0.021 0.000 0.947 323 R CB -1.015 29.299 30.300 0.022 0.000 0.865 323 R HN 0.371 nan 8.270 nan 0.000 0.437 324 A N 0.349 123.188 122.820 0.033 0.000 1.877 324 A HA -0.171 4.428 4.320 0.464 0.000 0.216 324 A C 1.886 179.481 177.584 0.017 0.000 1.186 324 A CA 1.833 53.887 52.037 0.029 0.000 0.620 324 A CB -0.672 18.353 19.000 0.041 0.000 0.822 324 A HN 0.450 nan 8.150 nan 0.000 0.443 325 N N 0.066 118.774 118.700 0.012 0.000 2.272 325 N HA -0.103 4.916 4.740 0.464 0.000 0.185 325 N C 1.620 177.127 175.510 -0.005 0.000 1.014 325 N CA 1.147 54.193 53.050 -0.006 0.000 0.870 325 N CB -0.455 38.021 38.487 -0.018 0.000 0.975 325 N HN 0.541 nan 8.380 nan 0.000 0.433 326 L N 0.138 121.363 121.223 0.002 0.000 1.961 326 L HA -0.057 4.561 4.340 0.464 0.000 0.209 326 L C 2.303 179.180 176.870 0.012 0.000 1.075 326 L CA 1.399 56.241 54.840 0.004 0.000 0.749 326 L CB -1.005 41.055 42.059 0.002 0.000 0.890 326 L HN 0.162 nan 8.230 nan 0.000 0.433 327 G N -1.211 107.596 108.800 0.012 0.000 2.615 327 G HA2 -0.221 4.018 3.960 0.464 0.000 0.213 327 G HA3 -0.221 4.018 3.960 0.464 0.000 0.213 327 G C 1.402 176.316 174.900 0.023 0.000 1.135 327 G CA 0.400 45.508 45.100 0.013 0.000 0.772 327 G HN 0.269 nan 8.290 nan 0.000 0.542 328 M N -1.181 118.435 119.600 0.027 0.000 2.615 328 M HA 0.222 4.981 4.480 0.464 0.000 0.262 328 M C 2.251 178.606 176.300 0.092 0.000 1.198 328 M CA 0.448 55.768 55.300 0.035 0.000 1.165 328 M CB 0.370 32.972 32.600 0.003 0.000 1.310 328 M HN 0.335 nan 8.290 nan 0.000 0.494 329 E N -0.022 120.231 120.200 0.088 0.000 2.051 329 E HA -0.119 4.509 4.350 0.464 0.000 0.189 329 E C 1.598 178.277 176.600 0.131 0.000 0.979 329 E CA 1.160 57.667 56.400 0.179 0.000 0.803 329 E CB 0.173 29.913 29.700 0.066 0.000 0.761 329 E HN 0.276 nan 8.360 nan 0.000 0.451 330 V N 1.079 121.015 119.914 0.036 0.000 2.546 330 V HA -0.281 4.117 4.120 0.464 0.000 0.254 330 V C 2.171 178.237 176.094 -0.047 0.000 1.076 330 V CA 1.834 64.123 62.300 -0.018 0.000 1.087 330 V CB -0.401 31.414 31.823 -0.012 0.000 0.674 330 V HN 0.345 nan 8.190 nan 0.000 0.470 331 M N -2.353 117.243 119.600 -0.007 0.000 2.969 331 M HA 0.201 4.959 4.480 0.464 0.000 0.234 331 M C 1.543 177.820 176.300 -0.038 0.000 1.409 331 M CA 0.866 56.151 55.300 -0.026 0.000 1.314 331 M CB -0.416 32.190 32.600 0.010 0.000 1.130 331 M HN 0.560 nan 8.290 nan 0.000 0.558 332 H N 1.089 120.143 119.070 -0.026 0.000 1.452 332 H HA -0.254 4.581 4.556 0.465 0.000 0.090 332 H C -0.702 174.610 175.328 -0.026 0.000 2.208 332 H CA 1.373 57.406 56.048 -0.026 0.000 1.901 332 H CB -1.459 28.284 29.762 -0.032 0.000 2.257 332 H HN 0.367 nan 8.280 nan 0.000 0.961 333 E N 1.784 122.073 120.200 0.148 0.000 2.414 333 E HA 0.187 4.816 4.350 0.464 0.000 0.263 333 E C 0.362 176.891 176.600 -0.120 0.000 1.000 333 E CA 0.173 56.581 56.400 0.014 0.000 0.914 333 E CB 0.580 30.333 29.700 0.087 0.000 0.948 333 E HN 0.310 nan 8.360 nan 0.000 0.444 334 R N 1.357 121.812 120.500 -0.074 0.000 0.000 334 R HA 0.780 5.399 4.340 0.464 0.000 0.000 334 R C 0.146 176.408 176.300 -0.064 0.000 0.000 334 R CA -0.129 55.922 56.100 -0.082 0.000 0.000 334 R CB 1.127 31.390 30.300 -0.062 0.000 0.000 334 R HN 0.683 nan 8.270 nan 0.000 0.000 335 N N -1.108 nan 118.700 nan 0.000 0.000 335 N HA 0.634 5.652 4.740 0.464 0.000 0.000 335 N C -1.782 nan 175.510 nan 0.000 0.000 335 N CA -0.307 52.712 53.050 -0.051 0.000 0.000 335 N CB 1.175 nan 38.487 nan 0.000 0.000 335 N HN 0.797 nan 8.380 nan 0.000 0.000 336 A N -2.900 nan 122.820 nan 0.000 0.000 336 A HA 1.201 5.799 4.320 0.464 0.000 0.000 336 A C -0.231 nan 177.584 nan 0.000 0.000 336 A CA 1.450 53.442 52.037 -0.076 0.000 0.000 336 A CB -0.600 nan 19.000 nan 0.000 0.000 336 A HN 3.029 nan 8.150 nan 0.000 0.000 337 H N -2.528 nan 119.070 nan 0.000 0.000 337 H HA 1.063 5.897 4.556 0.464 0.000 0.000 337 H C -0.522 nan 175.328 nan 0.000 0.000 337 H CA 0.822 56.847 56.048 -0.038 0.000 0.000 337 H CB -0.473 nan 29.762 nan 0.000 0.000 337 H HN 2.857 nan 8.280 nan 0.000 0.000 338 N N -2.237 nan 118.700 nan 0.000 0.000 338 N HA 0.964 5.982 4.740 0.464 0.000 0.000 338 N C -0.170 nan 175.510 nan 0.000 0.000 338 N CA 0.626 53.658 53.050 -0.030 0.000 0.000 338 N CB 0.146 nan 38.487 nan 0.000 0.000 338 N HN 2.583 nan 8.380 nan 0.000 0.000 339 F N -2.298 nan 119.950 nan 0.000 0.000 339 F HA 1.036 5.842 4.527 0.464 0.000 0.000 339 F C -1.026 nan 175.800 nan 0.000 0.000 339 F CA -0.030 57.953 58.000 -0.029 0.000 0.000 339 F CB -0.305 nan 39.000 nan 0.000 0.000 339 F HN 2.391 nan 8.300 nan 0.000 0.000 340 P HA 1.197 5.895 4.420 0.464 0.000 0.000 340 P C -1.600 nan 177.300 nan 0.000 0.000 340 P CA 0.355 63.433 63.100 -0.038 0.000 0.000 340 P CB 0.282 nan 31.700 nan 0.000 0.000 341 L N 0.000 nan 121.223 nan 0.000 2.949 341 L HA 0.000 4.618 4.340 0.464 0.000 0.249 341 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 341 L CB 0.000 nan 42.059 nan 0.000 0.961 341 L HN 0.000 nan 8.230 nan 0.000 0.502