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 1l2l_1_A DATA FIRST_RESID 7 DATA SEQUENCE WESLYEKALD KVEASIRKVR GVLLAYNTNI DAIKYLKRED LEKRIEKVGK DATA SEQUENCE EEVLRYSEEL PKEIETIPQL LGSILWSIKR GKAAELLVVS REVREYMRKW DATA SEQUENCE GWDELRMGGQ VGIMANLLGG VYGIPVIAHV PQLSELQASL FLDGPIYVPT DATA SEQUENCE XXXXXXRLIH PREFXXXXED CIHYIYEFPR NFKVLDFEAP RENRFIGAAD DATA SEQUENCE DYNPILYVRE EWIERFEEIA KRSELAIISG LHPLTQENHG KPIKLVREHL DATA SEQUENCE KILNDLGIRA HLEFAFTPDE VVRLEIVKLL KHFYSVGLNE VELASVVSVM DATA SEQUENCE GEKELAERII SKDPADPIAV IEGLLKLIKE TGVKRIHFHT YGYYLALTRE DATA SEQUENCE KGEHVRDALL FSALAAATKA MKGNIEKLSD IREGLAVPIG EQGLEVEKIL DATA SEQUENCE EKEFSLRDGI GSIEDYQLTF IPTKXXXXXX XXXGIGDTIS SSAFVSEFSL DATA SEQUENCE H 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 7 W HA 0.000 nan 4.660 nan 0.000 0.303 7 W C 0.000 176.652 176.519 0.222 0.000 1.175 7 W CA 0.000 57.425 57.345 0.134 0.000 1.226 7 W CB 0.000 29.566 29.460 0.176 0.000 1.126 8 E N 1.016 121.443 120.200 0.378 0.000 2.118 8 E HA -0.181 4.170 4.350 0.001 0.000 0.195 8 E C 2.045 178.778 176.600 0.223 0.000 0.992 8 E CA 2.180 58.750 56.400 0.284 0.000 0.804 8 E CB -0.296 29.494 29.700 0.151 0.000 0.741 8 E HN 0.029 nan 8.360 nan 0.000 0.458 9 S N -0.867 114.916 115.700 0.137 0.000 2.368 9 S HA -0.059 4.412 4.470 0.001 0.000 0.224 9 S C 1.912 176.561 174.600 0.081 0.000 1.029 9 S CA 1.069 59.317 58.200 0.081 0.000 0.988 9 S CB -0.287 62.928 63.200 0.026 0.000 0.838 9 S HN 0.368 nan 8.310 nan 0.000 0.462 10 L N -0.408 120.853 121.223 0.064 0.000 2.131 10 L HA -0.072 4.269 4.340 0.001 0.000 0.210 10 L C 2.278 179.190 176.870 0.070 0.000 1.092 10 L CA 1.388 56.239 54.840 0.018 0.000 0.759 10 L CB -0.626 41.390 42.059 -0.073 0.000 0.903 10 L HN 0.373 nan 8.230 nan 0.000 0.435 11 Y N 0.537 120.907 120.300 0.117 0.000 2.181 11 Y HA -0.238 4.312 4.550 0.001 0.000 0.288 11 Y C 2.689 178.636 175.900 0.078 0.000 1.146 11 Y CA 1.412 59.575 58.100 0.106 0.000 1.164 11 Y CB 0.044 38.562 38.460 0.096 0.000 0.982 11 Y HN 0.193 nan 8.280 nan 0.000 0.515 12 E N 0.079 120.415 120.200 0.226 0.000 2.047 12 E HA -0.207 4.144 4.350 0.001 0.000 0.191 12 E C 2.011 178.671 176.600 0.100 0.000 0.987 12 E CA 1.242 57.726 56.400 0.140 0.000 0.799 12 E CB -0.159 29.600 29.700 0.098 0.000 0.752 12 E HN 0.483 nan 8.360 nan 0.000 0.449 13 K N 0.752 121.197 120.400 0.075 0.000 2.097 13 K HA -0.104 4.216 4.320 0.001 0.000 0.206 13 K C 2.204 178.828 176.600 0.041 0.000 1.049 13 K CA 1.060 57.373 56.287 0.043 0.000 0.933 13 K CB -0.138 32.375 32.500 0.022 0.000 0.717 13 K HN 0.035 nan 8.250 nan 0.000 0.442 14 A N 2.055 124.908 122.820 0.055 0.000 1.858 14 A HA -0.160 4.160 4.320 0.001 0.000 0.216 14 A C 2.082 179.711 177.584 0.076 0.000 1.190 14 A CA 1.105 53.173 52.037 0.051 0.000 0.617 14 A CB -0.684 18.346 19.000 0.050 0.000 0.827 14 A HN 0.239 nan 8.150 nan 0.000 0.443 15 L N 0.192 121.504 121.223 0.148 0.000 2.012 15 L HA -0.210 4.130 4.340 0.001 0.000 0.210 15 L C 1.660 178.576 176.870 0.076 0.000 1.073 15 L CA 2.743 57.697 54.840 0.191 0.000 0.748 15 L CB -1.428 40.753 42.059 0.203 0.000 0.891 15 L HN 0.376 nan 8.230 nan 0.000 0.431 16 D N 0.075 120.506 120.400 0.051 0.000 2.123 16 D HA -0.212 4.428 4.640 0.001 0.000 0.196 16 D C 2.183 178.467 176.300 -0.028 0.000 0.992 16 D CA 1.311 55.320 54.000 0.015 0.000 0.833 16 D CB 0.050 40.861 40.800 0.019 0.000 0.954 16 D HN 0.393 nan 8.370 nan 0.000 0.455 17 K N 0.291 120.666 120.400 -0.041 0.000 1.985 17 K HA -0.074 4.247 4.320 0.001 0.000 0.210 17 K C 2.237 178.742 176.600 -0.159 0.000 1.047 17 K CA 0.703 56.940 56.287 -0.084 0.000 0.932 17 K CB -0.185 32.270 32.500 -0.075 0.000 0.716 17 K HN -0.046 nan 8.250 nan 0.000 0.439 18 V N 1.641 121.417 119.914 -0.230 0.000 2.407 18 V HA -0.251 3.869 4.120 0.001 0.000 0.248 18 V C 2.299 178.154 176.094 -0.398 0.000 1.055 18 V CA 2.105 64.135 62.300 -0.450 0.000 1.049 18 V CB -0.529 30.773 31.823 -0.869 0.000 0.662 18 V HN 0.406 nan 8.190 nan 0.000 0.455 19 E N 1.490 121.554 120.200 -0.227 0.000 2.070 19 E HA -0.254 4.096 4.350 0.001 0.000 0.197 19 E C 1.967 178.497 176.600 -0.116 0.000 1.004 19 E CA 2.266 58.592 56.400 -0.123 0.000 0.805 19 E CB -0.451 29.233 29.700 -0.027 0.000 0.744 19 E HN 0.538 nan 8.360 nan 0.000 0.451 20 A N -0.766 121.989 122.820 -0.109 0.000 2.081 20 A HA 0.125 4.445 4.320 0.001 0.000 0.214 20 A C 2.205 179.724 177.584 -0.107 0.000 1.158 20 A CA 1.008 52.994 52.037 -0.086 0.000 0.724 20 A CB 0.014 18.977 19.000 -0.062 0.000 0.826 20 A HN 0.251 nan 8.150 nan 0.000 0.463 21 S N -0.638 114.968 115.700 -0.156 0.000 2.483 21 S HA 0.120 4.590 4.470 0.001 0.000 0.221 21 S C 1.677 176.168 174.600 -0.182 0.000 1.030 21 S CA 0.252 58.355 58.200 -0.162 0.000 0.925 21 S CB -0.270 62.818 63.200 -0.187 0.000 0.795 21 S HN 0.533 nan 8.310 nan 0.000 0.511 22 I N 3.163 123.581 120.570 -0.253 0.000 2.236 22 I HA -0.296 3.874 4.170 0.001 0.000 0.249 22 I C 2.316 178.357 176.117 -0.127 0.000 1.102 22 I CA 1.433 62.580 61.300 -0.255 0.000 1.365 22 I CB -0.027 37.731 38.000 -0.403 0.000 1.051 22 I HN 0.301 nan 8.210 nan 0.000 0.420 23 R N 0.622 121.072 120.500 -0.082 0.000 2.328 23 R HA -0.087 4.254 4.340 0.001 0.000 0.200 23 R C 1.583 177.863 176.300 -0.033 0.000 0.983 23 R CA 0.452 56.535 56.100 -0.027 0.000 1.062 23 R CB -0.372 29.926 30.300 -0.003 0.000 0.956 23 R HN 0.337 nan 8.270 nan 0.000 0.479 24 K N 0.825 121.191 120.400 -0.058 0.000 2.217 24 K HA 0.045 4.366 4.320 0.001 0.000 0.202 24 K C 0.302 176.875 176.600 -0.045 0.000 1.051 24 K CA 0.482 56.738 56.287 -0.051 0.000 0.952 24 K CB 0.205 32.666 32.500 -0.065 0.000 0.736 24 K HN -0.021 nan 8.250 nan 0.000 0.453 25 V N 2.914 122.799 119.914 -0.048 0.000 2.509 25 V HA -0.074 4.046 4.120 0.001 0.000 0.297 25 V C 1.231 177.308 176.094 -0.029 0.000 1.014 25 V CA 0.529 62.803 62.300 -0.044 0.000 1.127 25 V CB 0.589 32.388 31.823 -0.040 0.000 0.925 25 V HN 0.287 nan 8.190 nan 0.000 0.480 26 R N 3.252 123.728 120.500 -0.040 0.000 2.189 26 R HA 0.192 4.533 4.340 0.001 0.000 0.223 26 R C 0.898 177.174 176.300 -0.039 0.000 1.092 26 R CA 0.799 56.874 56.100 -0.042 0.000 0.989 26 R CB 0.115 30.381 30.300 -0.057 0.000 0.876 26 R HN 0.888 nan 8.270 nan 0.000 0.457 27 G N -0.518 108.265 108.800 -0.028 0.000 2.378 27 G HA2 0.257 4.217 3.960 0.001 0.000 0.302 27 G HA3 0.257 4.217 3.960 0.001 0.000 0.302 27 G C -1.663 173.240 174.900 0.005 0.000 1.669 27 G CA -0.907 44.186 45.100 -0.012 0.000 0.920 27 G HN -0.070 nan 8.290 nan 0.000 0.697 28 V N 2.061 122.004 119.914 0.048 0.000 2.448 28 V HA 0.611 4.732 4.120 0.001 0.000 0.295 28 V C -0.034 176.118 176.094 0.096 0.000 1.025 28 V CA -0.860 61.491 62.300 0.084 0.000 0.859 28 V CB 1.505 33.405 31.823 0.129 0.000 0.988 28 V HN 0.853 nan 8.190 nan 0.000 0.431 29 L N 6.263 127.544 121.223 0.098 0.000 2.290 29 L HA 0.551 4.891 4.340 0.001 0.000 0.284 29 L C -0.868 176.093 176.870 0.152 0.000 1.078 29 L CA 0.189 55.104 54.840 0.125 0.000 0.815 29 L CB 0.871 42.984 42.059 0.090 0.000 1.162 29 L HN 0.467 nan 8.230 nan 0.000 0.435 30 L N 5.862 127.179 121.223 0.157 0.000 2.319 30 L HA 0.804 5.144 4.340 0.001 0.000 0.281 30 L C -0.198 176.651 176.870 -0.035 0.000 1.005 30 L CA -0.332 54.558 54.840 0.083 0.000 0.828 30 L CB 1.100 43.219 42.059 0.101 0.000 1.227 30 L HN 0.777 nan 8.230 nan 0.000 0.415 31 A N 2.706 125.381 122.820 -0.242 0.000 2.401 31 A HA 0.821 5.142 4.320 0.001 0.000 0.310 31 A C -0.615 176.499 177.584 -0.784 0.000 1.075 31 A CA -0.208 51.393 52.037 -0.727 0.000 0.746 31 A CB 1.054 19.299 19.000 -1.258 0.000 1.277 31 A HN 0.665 nan 8.150 nan 0.000 0.425 32 Y N -0.735 119.298 120.300 -0.445 0.000 2.842 32 Y HA -0.311 4.240 4.550 0.001 0.000 0.469 32 Y C 0.620 176.527 175.900 0.011 0.000 1.195 32 Y CA 0.924 58.804 58.100 -0.367 0.000 2.587 32 Y CB -1.801 36.480 38.460 -0.298 0.000 1.190 32 Y HN 0.982 nan 8.280 nan 0.000 0.617 33 N N 2.925 121.714 118.700 0.150 0.000 2.401 33 N HA 0.495 5.235 4.740 0.001 0.000 0.255 33 N C -1.123 174.409 175.510 0.037 0.000 1.110 33 N CA 0.412 53.518 53.050 0.094 0.000 0.949 33 N CB 1.295 39.812 38.487 0.050 0.000 1.110 33 N HN 0.429 nan 8.380 nan 0.000 0.490 34 T N 2.254 116.816 114.554 0.015 0.000 2.921 34 T HA 0.421 4.771 4.350 0.001 0.000 0.297 34 T C -1.024 173.596 174.700 -0.133 0.000 1.013 34 T CA -0.985 61.078 62.100 -0.061 0.000 0.990 34 T CB 1.058 69.920 68.868 -0.010 0.000 1.023 34 T HN 0.838 nan 8.240 nan 0.000 0.447 35 N N 2.029 120.583 118.700 -0.243 0.000 3.243 35 N HA 0.472 5.213 4.740 0.001 0.000 0.280 35 N C -1.683 173.594 175.510 -0.388 0.000 1.545 35 N CA -0.868 51.987 53.050 -0.326 0.000 0.854 35 N CB 1.303 39.484 38.487 -0.510 0.000 1.612 35 N HN 0.431 nan 8.380 nan 0.000 0.577 36 I N 0.365 120.690 120.570 -0.408 0.000 2.377 36 I HA 0.249 4.420 4.170 0.001 0.000 0.293 36 I C -0.922 174.894 176.117 -0.500 0.000 0.987 36 I CA -0.586 60.456 61.300 -0.431 0.000 1.185 36 I CB 1.405 39.159 38.000 -0.410 0.000 1.341 36 I HN 0.314 nan 8.210 nan 0.000 0.455 37 D N 5.774 125.885 120.400 -0.481 0.000 2.303 37 D HA 0.504 5.145 4.640 0.001 0.000 0.236 37 D C -0.454 175.504 176.300 -0.570 0.000 1.068 37 D CA -0.109 53.620 54.000 -0.452 0.000 0.830 37 D CB 1.994 42.586 40.800 -0.346 0.000 1.109 37 D HN 0.539 nan 8.370 nan 0.000 0.496 38 A N 3.844 126.259 122.820 -0.675 0.000 2.267 38 A HA 0.529 4.849 4.320 0.001 0.000 0.315 38 A C -0.044 177.239 177.584 -0.502 0.000 1.297 38 A CA -0.621 50.925 52.037 -0.817 0.000 0.865 38 A CB 0.113 18.413 19.000 -1.167 0.000 1.165 38 A HN 0.565 nan 8.150 nan 0.000 0.513 39 I N 2.128 122.453 120.570 -0.409 0.000 2.331 39 I HA 0.368 4.538 4.170 0.001 0.000 0.292 39 I C 0.131 175.990 176.117 -0.430 0.000 0.998 39 I CA -0.515 60.528 61.300 -0.428 0.000 1.267 39 I CB 1.679 39.415 38.000 -0.440 0.000 1.386 39 I HN 0.627 nan 8.210 nan 0.000 0.476 40 K N 6.555 126.642 120.400 -0.522 0.000 2.376 40 K HA 0.388 4.709 4.320 0.001 0.000 0.257 40 K C -1.675 174.677 176.600 -0.413 0.000 0.939 40 K CA -0.435 55.605 56.287 -0.411 0.000 0.809 40 K CB 0.855 33.117 32.500 -0.396 0.000 1.121 40 K HN 0.327 nan 8.250 nan 0.000 0.425 41 Y N 5.114 125.400 120.300 -0.024 0.000 2.477 41 Y HA 0.282 4.832 4.550 0.001 0.000 0.349 41 Y C 0.127 176.039 175.900 0.020 0.000 0.977 41 Y CA -0.828 57.262 58.100 -0.016 0.000 1.214 41 Y CB 0.480 38.938 38.460 -0.003 0.000 1.124 41 Y HN 0.319 nan 8.280 nan 0.000 0.521 42 L N 4.746 126.023 121.223 0.089 0.000 2.506 42 L HA 0.067 4.408 4.340 0.001 0.000 0.281 42 L C -0.037 176.961 176.870 0.213 0.000 1.228 42 L CA 0.525 55.437 54.840 0.121 0.000 0.850 42 L CB 0.255 42.301 42.059 -0.022 0.000 1.110 42 L HN 0.549 nan 8.230 nan 0.000 0.496 43 K N 1.934 122.594 120.400 0.434 0.000 2.443 43 K HA 0.267 4.587 4.320 0.001 0.000 0.252 43 K C 0.227 177.135 176.600 0.513 0.000 0.933 43 K CA -0.855 55.727 56.287 0.493 0.000 0.792 43 K CB 2.641 35.330 32.500 0.316 0.000 1.185 43 K HN 0.395 nan 8.250 nan 0.000 0.425 44 R N 1.792 122.527 120.500 0.392 0.000 2.094 44 R HA -0.206 4.134 4.340 0.001 0.000 0.239 44 R C 1.232 177.602 176.300 0.117 0.000 1.137 44 R CA 2.021 58.197 56.100 0.126 0.000 0.943 44 R CB 0.120 30.344 30.300 -0.128 0.000 0.850 44 R HN 0.556 nan 8.270 nan 0.000 0.433 45 E N 0.762 121.025 120.200 0.105 0.000 2.038 45 E HA -0.239 4.112 4.350 0.001 0.000 0.195 45 E C 1.721 178.376 176.600 0.092 0.000 1.000 45 E CA 1.826 58.271 56.400 0.075 0.000 0.803 45 E CB -0.741 29.000 29.700 0.068 0.000 0.750 45 E HN 0.542 nan 8.360 nan 0.000 0.448 46 D N 0.162 120.650 120.400 0.146 0.000 2.104 46 D HA -0.164 4.476 4.640 0.001 0.000 0.194 46 D C 1.990 178.369 176.300 0.132 0.000 0.994 46 D CA 0.804 54.894 54.000 0.151 0.000 0.830 46 D CB -0.136 40.818 40.800 0.257 0.000 0.959 46 D HN 0.071 nan 8.370 nan 0.000 0.452 47 L N 0.892 122.250 121.223 0.224 0.000 2.017 47 L HA -0.097 4.244 4.340 0.001 0.000 0.208 47 L C 2.020 178.937 176.870 0.078 0.000 1.073 47 L CA 1.844 56.805 54.840 0.203 0.000 0.745 47 L CB -0.757 41.502 42.059 0.334 0.000 0.894 47 L HN 0.133 nan 8.230 nan 0.000 0.432 48 E N -0.610 119.627 120.200 0.061 0.000 2.077 48 E HA -0.287 4.063 4.350 0.001 0.000 0.193 48 E C 2.135 178.727 176.600 -0.014 0.000 0.989 48 E CA 1.320 57.723 56.400 0.006 0.000 0.800 48 E CB -0.231 29.460 29.700 -0.014 0.000 0.746 48 E HN 0.473 nan 8.360 nan 0.000 0.452 49 K N 1.390 121.785 120.400 -0.008 0.000 2.026 49 K HA -0.173 4.147 4.320 0.001 0.000 0.208 49 K C 2.181 178.752 176.600 -0.049 0.000 1.048 49 K CA 1.274 57.546 56.287 -0.025 0.000 0.929 49 K CB 0.037 32.528 32.500 -0.016 0.000 0.713 49 K HN -0.045 nan 8.250 nan 0.000 0.439 50 R N 0.267 120.720 120.500 -0.078 0.000 2.115 50 R HA -0.028 4.313 4.340 0.001 0.000 0.230 50 R C 2.350 178.597 176.300 -0.088 0.000 1.111 50 R CA 1.347 57.378 56.100 -0.114 0.000 0.976 50 R CB -0.211 29.935 30.300 -0.257 0.000 0.870 50 R HN 0.279 nan 8.270 nan 0.000 0.445 51 I N 0.781 121.311 120.570 -0.067 0.000 2.252 51 I HA -0.227 3.943 4.170 0.001 0.000 0.245 51 I C 2.073 178.160 176.117 -0.051 0.000 1.102 51 I CA 1.124 62.392 61.300 -0.053 0.000 1.385 51 I CB -0.183 37.800 38.000 -0.029 0.000 1.064 51 I HN 0.121 nan 8.210 nan 0.000 0.414 52 E N 0.978 121.150 120.200 -0.047 0.000 2.110 52 E HA -0.188 4.163 4.350 0.001 0.000 0.193 52 E C 2.100 178.675 176.600 -0.042 0.000 0.988 52 E CA 0.921 57.295 56.400 -0.043 0.000 0.804 52 E CB -0.216 29.460 29.700 -0.039 0.000 0.745 52 E HN 0.372 nan 8.360 nan 0.000 0.458 53 K N 0.590 120.963 120.400 -0.044 0.000 2.057 53 K HA -0.099 4.222 4.320 0.001 0.000 0.207 53 K C 2.303 178.875 176.600 -0.047 0.000 1.049 53 K CA 1.380 57.644 56.287 -0.040 0.000 0.931 53 K CB -0.609 31.870 32.500 -0.034 0.000 0.714 53 K HN 0.256 nan 8.250 nan 0.000 0.440 54 V N -3.147 116.728 119.914 -0.064 0.000 3.052 54 V HA 0.301 4.422 4.120 0.001 0.000 0.254 54 V C 0.743 176.806 176.094 -0.052 0.000 1.100 54 V CA 0.646 62.902 62.300 -0.074 0.000 1.112 54 V CB -0.235 31.516 31.823 -0.121 0.000 0.738 54 V HN 0.293 nan 8.190 nan 0.000 0.469 55 G N 0.793 109.565 108.800 -0.046 0.000 3.071 55 G HA2 -0.097 3.863 3.960 0.001 0.000 0.620 55 G HA3 -0.097 3.863 3.960 0.001 0.000 0.620 55 G C 0.010 174.888 174.900 -0.037 0.000 1.204 55 G CA 0.090 45.167 45.100 -0.038 0.000 1.200 55 G HN 0.388 nan 8.290 nan 0.000 0.530 56 K N 0.629 121.004 120.400 -0.042 0.000 2.044 56 K HA -0.215 4.105 4.320 0.001 0.000 0.210 56 K C 2.241 178.814 176.600 -0.044 0.000 1.049 56 K CA 2.538 58.798 56.287 -0.045 0.000 0.927 56 K CB 0.010 32.475 32.500 -0.057 0.000 0.713 56 K HN 0.561 nan 8.250 nan 0.000 0.443 57 E N 0.757 120.928 120.200 -0.048 0.000 2.058 57 E HA -0.187 4.164 4.350 0.001 0.000 0.194 57 E C 2.028 178.582 176.600 -0.077 0.000 0.997 57 E CA 1.192 57.559 56.400 -0.056 0.000 0.801 57 E CB -0.200 29.468 29.700 -0.054 0.000 0.746 57 E HN 0.286 nan 8.360 nan 0.000 0.450 58 E N 0.511 120.669 120.200 -0.071 0.000 2.023 58 E HA -0.155 4.195 4.350 0.001 0.000 0.196 58 E C 2.260 178.802 176.600 -0.097 0.000 1.003 58 E CA 1.139 57.480 56.400 -0.098 0.000 0.809 58 E CB -0.334 29.355 29.700 -0.018 0.000 0.755 58 E HN 0.122 nan 8.360 nan 0.000 0.449 59 V N 1.844 121.764 119.914 0.011 0.000 2.282 59 V HA -0.289 3.831 4.120 0.001 0.000 0.249 59 V C 2.678 178.814 176.094 0.069 0.000 1.057 59 V CA 1.667 64.019 62.300 0.087 0.000 1.032 59 V CB -0.616 31.235 31.823 0.048 0.000 0.645 59 V HN 0.256 nan 8.190 nan 0.000 0.447 60 L N -0.447 120.790 121.223 0.024 0.000 2.081 60 L HA -0.245 4.096 4.340 0.001 0.000 0.212 60 L C 2.771 179.652 176.870 0.018 0.000 1.080 60 L CA 1.979 56.857 54.840 0.063 0.000 0.754 60 L CB -0.664 41.416 42.059 0.034 0.000 0.893 60 L HN 0.316 nan 8.230 nan 0.000 0.433 61 R N -0.351 120.069 120.500 -0.133 0.000 2.091 61 R HA -0.221 4.120 4.340 0.001 0.000 0.238 61 R C 2.239 178.435 176.300 -0.173 0.000 1.136 61 R CA 1.880 57.842 56.100 -0.230 0.000 0.959 61 R CB -0.262 29.758 30.300 -0.467 0.000 0.856 61 R HN 0.293 nan 8.270 nan 0.000 0.437 62 Y N 0.181 120.509 120.300 0.046 0.000 2.516 62 Y HA -0.025 4.525 4.550 0.001 0.000 0.291 62 Y C 2.512 178.487 175.900 0.126 0.000 1.131 62 Y CA 1.001 59.127 58.100 0.044 0.000 1.281 62 Y CB -0.110 38.342 38.460 -0.014 0.000 1.013 62 Y HN 0.200 nan 8.280 nan 0.000 0.554 63 S N -0.827 115.030 115.700 0.262 0.000 2.561 63 S HA -0.063 4.408 4.470 0.001 0.000 0.225 63 S C 1.325 176.075 174.600 0.250 0.000 0.977 63 S CA 0.805 59.163 58.200 0.264 0.000 0.926 63 S CB -0.160 63.161 63.200 0.201 0.000 0.769 63 S HN 0.554 nan 8.310 nan 0.000 0.533 64 E N 0.429 120.771 120.200 0.237 0.000 2.244 64 E HA 0.211 4.561 4.350 0.001 0.000 0.196 64 E C 0.084 176.868 176.600 0.307 0.000 0.939 64 E CA 0.291 56.801 56.400 0.183 0.000 0.884 64 E CB 0.269 30.023 29.700 0.091 0.000 0.850 64 E HN 0.309 nan 8.360 nan 0.000 0.481 65 E N 1.374 121.739 120.200 0.276 0.000 2.325 65 E HA 0.227 4.578 4.350 0.001 0.000 0.248 65 E C -0.915 175.749 176.600 0.106 0.000 0.912 65 E CA -0.297 56.224 56.400 0.202 0.000 0.782 65 E CB 1.378 31.153 29.700 0.126 0.000 1.264 65 E HN 0.132 nan 8.360 nan 0.000 0.417 66 L N 4.733 125.850 121.223 -0.176 0.000 2.601 66 L HA 0.021 4.361 4.340 0.001 0.000 0.277 66 L C -1.855 174.917 176.870 -0.164 0.000 1.219 66 L CA -0.845 53.752 54.840 -0.405 0.000 0.915 66 L CB 0.071 41.590 42.059 -0.900 0.000 1.160 66 L HN 0.143 nan 8.230 nan 0.000 0.494 67 P HA 0.088 nan 4.420 nan 0.000 0.274 67 P C 0.082 177.322 177.300 -0.100 0.000 1.260 67 P CA -0.487 62.550 63.100 -0.105 0.000 0.793 67 P CB 0.615 32.167 31.700 -0.246 0.000 1.048 68 K N 0.052 120.409 120.400 -0.070 0.000 2.116 68 K HA 0.076 4.396 4.320 0.001 0.000 0.203 68 K C 0.429 176.997 176.600 -0.053 0.000 1.052 68 K CA 1.321 57.574 56.287 -0.056 0.000 0.952 68 K CB 0.203 32.681 32.500 -0.037 0.000 0.729 68 K HN 0.582 nan 8.250 nan 0.000 0.446 69 E N -0.589 119.574 120.200 -0.062 0.000 2.454 69 E HA 0.396 4.746 4.350 0.001 0.000 0.279 69 E C -0.937 175.617 176.600 -0.076 0.000 1.029 69 E CA -0.629 55.743 56.400 -0.047 0.000 0.831 69 E CB 2.018 31.694 29.700 -0.038 0.000 1.405 69 E HN -0.123 nan 8.360 nan 0.000 0.463 70 I N 2.006 122.549 120.570 -0.046 0.000 2.330 70 I HA 0.143 4.313 4.170 0.001 0.000 0.286 70 I C 0.740 176.816 176.117 -0.069 0.000 1.025 70 I CA -0.026 61.227 61.300 -0.077 0.000 1.197 70 I CB 0.902 38.898 38.000 -0.006 0.000 1.358 70 I HN 0.484 nan 8.210 nan 0.000 0.467 71 E N 3.424 123.561 120.200 -0.106 0.000 2.389 71 E HA 0.077 4.427 4.350 0.001 0.000 0.199 71 E C 0.395 176.946 176.600 -0.081 0.000 0.978 71 E CA 0.568 56.924 56.400 -0.074 0.000 0.912 71 E CB 0.766 30.426 29.700 -0.066 0.000 0.907 71 E HN 0.715 nan 8.360 nan 0.000 0.494 72 T N -3.299 111.179 114.554 -0.126 0.000 2.883 72 T HA 0.443 4.793 4.350 0.001 0.000 0.296 72 T C 1.440 176.029 174.700 -0.184 0.000 1.117 72 T CA -0.678 61.345 62.100 -0.129 0.000 1.006 72 T CB 0.769 69.577 68.868 -0.100 0.000 1.191 72 T HN -0.122 nan 8.240 nan 0.000 0.508 73 I N 0.702 121.129 120.570 -0.238 0.000 2.163 73 I HA -0.039 4.132 4.170 0.001 0.000 0.243 73 I C -0.823 175.127 176.117 -0.279 0.000 1.085 73 I CA 1.015 62.078 61.300 -0.395 0.000 1.347 73 I CB -1.269 36.345 38.000 -0.643 0.000 1.044 73 I HN 0.506 nan 8.210 nan 0.000 0.408 74 P HA -0.188 nan 4.420 nan 0.000 0.216 74 P C 1.548 178.831 177.300 -0.028 0.000 1.150 74 P CA 1.450 64.532 63.100 -0.030 0.000 0.837 74 P CB -0.025 31.734 31.700 0.098 0.000 0.786 75 Q N -1.151 118.490 119.800 -0.265 0.000 2.124 75 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 75 Q C 2.080 177.882 176.000 -0.330 0.000 0.977 75 Q CA 0.909 56.352 55.803 -0.601 0.000 0.850 75 Q CB -0.696 27.632 28.738 -0.684 0.000 0.901 75 Q HN 0.239 nan 8.270 nan 0.000 0.429 76 L N 0.667 121.754 121.223 -0.227 0.000 1.976 76 L HA -0.193 4.148 4.340 0.001 0.000 0.209 76 L C 2.066 178.813 176.870 -0.205 0.000 1.071 76 L CA 1.642 56.379 54.840 -0.171 0.000 0.746 76 L CB -0.513 41.500 42.059 -0.077 0.000 0.890 76 L HN 0.340 nan 8.230 nan 0.000 0.432 77 L N -0.250 120.892 121.223 -0.134 0.000 2.083 77 L HA -0.136 4.205 4.340 0.001 0.000 0.209 77 L C 2.701 179.542 176.870 -0.048 0.000 1.083 77 L CA 1.242 56.038 54.840 -0.074 0.000 0.752 77 L CB -1.337 40.685 42.059 -0.062 0.000 0.899 77 L HN 0.394 nan 8.230 nan 0.000 0.433 78 G N -0.670 108.127 108.800 -0.005 0.000 2.422 78 G HA2 -0.215 3.746 3.960 0.001 0.000 0.218 78 G HA3 -0.215 3.746 3.960 0.001 0.000 0.218 78 G C 1.731 176.644 174.900 0.022 0.000 1.146 78 G CA 0.887 46.047 45.100 0.101 0.000 0.769 78 G HN 0.353 nan 8.290 nan 0.000 0.547 79 S N 0.515 116.091 115.700 -0.208 0.000 2.402 79 S HA -0.032 4.439 4.470 0.001 0.000 0.229 79 S C 2.268 176.525 174.600 -0.571 0.000 1.021 79 S CA 0.557 58.478 58.200 -0.465 0.000 0.974 79 S CB -0.087 62.559 63.200 -0.922 0.000 0.800 79 S HN 0.242 nan 8.310 nan 0.000 0.484 80 I N 1.787 122.056 120.570 -0.501 0.000 2.179 80 I HA -0.116 4.055 4.170 0.001 0.000 0.242 80 I C 2.185 178.307 176.117 0.008 0.000 1.088 80 I CA 1.256 62.445 61.300 -0.186 0.000 1.357 80 I CB -1.407 36.561 38.000 -0.054 0.000 1.051 80 I HN 0.289 nan 8.210 nan 0.000 0.409 81 L N -1.083 120.160 121.223 0.033 0.000 2.083 81 L HA -0.243 4.097 4.340 0.001 0.000 0.209 81 L C 2.574 179.459 176.870 0.024 0.000 1.083 81 L CA 1.442 56.328 54.840 0.076 0.000 0.752 81 L CB -0.571 41.597 42.059 0.181 0.000 0.899 81 L HN 0.358 nan 8.230 nan 0.000 0.433 82 W N 0.674 121.924 121.300 -0.083 0.000 2.335 82 W HA -0.257 4.404 4.660 0.001 0.000 0.311 82 W C 2.722 179.226 176.519 -0.025 0.000 1.213 82 W CA 2.061 59.367 57.345 -0.064 0.000 1.274 82 W CB -0.094 29.352 29.460 -0.024 0.000 1.148 82 W HN -0.039 nan 8.180 nan 0.000 0.498 83 S N 0.444 116.372 115.700 0.380 0.000 2.383 83 S HA -0.175 4.295 4.470 0.001 0.000 0.227 83 S C 1.779 176.387 174.600 0.014 0.000 1.026 83 S CA 1.498 59.918 58.200 0.367 0.000 0.981 83 S CB -0.431 63.181 63.200 0.686 0.000 0.818 83 S HN 0.260 nan 8.310 nan 0.000 0.472 84 I N 2.239 122.627 120.570 -0.303 0.000 2.113 84 I HA -0.255 3.916 4.170 0.001 0.000 0.238 84 I C 2.506 178.426 176.117 -0.329 0.000 1.070 84 I CA 1.462 62.376 61.300 -0.644 0.000 1.332 84 I CB -0.448 37.259 38.000 -0.487 0.000 1.044 84 I HN 0.353 nan 8.210 nan 0.000 0.402 85 K N 1.260 121.442 120.400 -0.364 0.000 2.360 85 K HA -0.161 4.159 4.320 0.001 0.000 0.201 85 K C 1.861 178.240 176.600 -0.369 0.000 1.046 85 K CA 1.444 57.454 56.287 -0.461 0.000 0.940 85 K CB -0.215 31.729 32.500 -0.928 0.000 0.748 85 K HN 0.348 nan 8.250 nan 0.000 0.465 86 R N -0.402 119.878 120.500 -0.368 0.000 2.307 86 R HA 0.114 4.455 4.340 0.001 0.000 0.200 86 R C 0.650 176.881 176.300 -0.115 0.000 0.893 86 R CA 0.397 56.309 56.100 -0.314 0.000 1.042 86 R CB 0.765 30.726 30.300 -0.565 0.000 1.059 86 R HN 0.427 nan 8.270 nan 0.000 0.530 87 G N 2.454 111.259 108.800 0.008 0.000 2.249 87 G HA2 -0.320 3.640 3.960 0.001 0.000 0.273 87 G HA3 -0.320 3.640 3.960 0.001 0.000 0.273 87 G C -0.229 174.792 174.900 0.202 0.000 1.036 87 G CA 0.812 46.049 45.100 0.228 0.000 0.824 87 G HN 0.193 nan 8.290 nan 0.000 0.504 88 K N -0.067 120.445 120.400 0.187 0.000 2.371 88 K HA 0.808 5.129 4.320 0.001 0.000 0.251 88 K C 0.383 177.188 176.600 0.343 0.000 0.934 88 K CA 0.016 56.421 56.287 0.198 0.000 0.798 88 K CB 1.455 34.026 32.500 0.117 0.000 1.204 88 K HN 0.845 nan 8.250 nan 0.000 0.427 89 A N 2.021 124.999 122.820 0.263 0.000 2.407 89 A HA 0.677 4.997 4.320 0.001 0.000 0.248 89 A C -0.597 177.172 177.584 0.308 0.000 1.082 89 A CA 0.341 52.527 52.037 0.249 0.000 0.785 89 A CB 0.033 19.102 19.000 0.115 0.000 1.020 89 A HN 0.886 nan 8.150 nan 0.000 0.489 90 A N 1.243 124.212 122.820 0.248 0.000 2.604 90 A HA 0.708 5.029 4.320 0.001 0.000 0.295 90 A C -0.837 176.624 177.584 -0.206 0.000 1.067 90 A CA -0.338 51.790 52.037 0.152 0.000 0.683 90 A CB 1.200 20.405 19.000 0.343 0.000 1.281 90 A HN 0.966 nan 8.150 nan 0.000 0.407 91 E N 1.150 121.209 120.200 -0.235 0.000 2.308 91 E HA 0.725 5.075 4.350 0.001 0.000 0.275 91 E C -1.930 174.541 176.600 -0.216 0.000 0.890 91 E CA -0.487 55.665 56.400 -0.413 0.000 0.754 91 E CB 1.557 31.112 29.700 -0.242 0.000 1.207 91 E HN 0.648 nan 8.360 nan 0.000 0.426 92 L N 3.754 124.867 121.223 -0.184 0.000 2.393 92 L HA 0.486 4.827 4.340 0.001 0.000 0.260 92 L C -0.670 176.195 176.870 -0.008 0.000 1.002 92 L CA -1.120 53.720 54.840 0.000 0.000 0.818 92 L CB 1.867 44.032 42.059 0.178 0.000 1.369 92 L HN 0.513 nan 8.230 nan 0.000 0.412 93 L N 2.080 123.293 121.223 -0.017 0.000 2.349 93 L HA 0.300 4.640 4.340 0.001 0.000 0.275 93 L C -0.339 176.543 176.870 0.021 0.000 1.115 93 L CA -0.535 54.294 54.840 -0.019 0.000 0.820 93 L CB 1.401 43.441 42.059 -0.033 0.000 1.135 93 L HN 0.256 nan 8.230 nan 0.000 0.445 94 V N 4.563 124.503 119.914 0.044 0.000 2.320 94 V HA 0.038 4.158 4.120 0.001 0.000 0.265 94 V C 0.808 176.926 176.094 0.040 0.000 1.048 94 V CA -0.338 61.998 62.300 0.061 0.000 0.865 94 V CB 1.197 33.088 31.823 0.112 0.000 1.043 94 V HN 0.681 nan 8.190 nan 0.000 0.474 95 V N 1.624 121.547 119.914 0.014 0.000 3.633 95 V HA 0.286 4.406 4.120 0.001 0.000 0.283 95 V C 0.817 176.916 176.094 0.008 0.000 1.305 95 V CA 0.320 62.623 62.300 0.004 0.000 1.153 95 V CB 0.435 32.251 31.823 -0.012 0.000 0.950 95 V HN 0.617 nan 8.190 nan 0.000 0.432 96 S N 0.848 116.557 115.700 0.016 0.000 2.449 96 S HA 0.468 4.939 4.470 0.001 0.000 0.310 96 S C 1.196 175.820 174.600 0.040 0.000 1.096 96 S CA -0.782 57.428 58.200 0.017 0.000 1.095 96 S CB 1.282 64.481 63.200 -0.001 0.000 1.007 96 S HN 0.431 nan 8.310 nan 0.000 0.474 97 R N 3.347 123.872 120.500 0.041 0.000 2.091 97 R HA -0.125 4.216 4.340 0.001 0.000 0.238 97 R C 2.001 178.341 176.300 0.068 0.000 1.136 97 R CA 1.772 57.907 56.100 0.059 0.000 0.959 97 R CB -1.060 29.270 30.300 0.050 0.000 0.856 97 R HN 0.896 nan 8.270 nan 0.000 0.437 98 E N 0.947 121.177 120.200 0.051 0.000 2.070 98 E HA -0.165 4.186 4.350 0.001 0.000 0.197 98 E C 1.849 178.497 176.600 0.081 0.000 1.004 98 E CA 1.767 58.200 56.400 0.055 0.000 0.805 98 E CB 0.135 29.850 29.700 0.025 0.000 0.744 98 E HN 0.109 nan 8.360 nan 0.000 0.451 99 V N 1.074 121.021 119.914 0.056 0.000 2.515 99 V HA -0.184 3.936 4.120 0.001 0.000 0.250 99 V C 2.414 178.590 176.094 0.138 0.000 1.058 99 V CA 1.842 64.184 62.300 0.070 0.000 1.064 99 V CB -0.565 31.265 31.823 0.012 0.000 0.675 99 V HN 0.245 nan 8.190 nan 0.000 0.461 100 R N 0.060 120.631 120.500 0.119 0.000 2.090 100 R HA -0.115 4.225 4.340 0.001 0.000 0.228 100 R C 2.282 178.671 176.300 0.150 0.000 1.110 100 R CA 1.391 57.572 56.100 0.135 0.000 0.973 100 R CB -0.235 30.158 30.300 0.154 0.000 0.869 100 R HN 0.605 nan 8.270 nan 0.000 0.440 101 E N -0.100 120.188 120.200 0.146 0.000 2.106 101 E HA -0.224 4.127 4.350 0.001 0.000 0.192 101 E C 1.653 178.341 176.600 0.147 0.000 0.984 101 E CA 1.104 57.586 56.400 0.137 0.000 0.806 101 E CB -0.148 29.619 29.700 0.112 0.000 0.750 101 E HN 0.329 nan 8.360 nan 0.000 0.458 102 Y N 1.231 121.558 120.300 0.045 0.000 2.114 102 Y HA -0.260 4.291 4.550 0.001 0.000 0.284 102 Y C 2.202 178.166 175.900 0.107 0.000 1.143 102 Y CA 1.838 59.964 58.100 0.043 0.000 1.135 102 Y CB -0.141 38.325 38.460 0.011 0.000 0.980 102 Y HN -0.066 nan 8.280 nan 0.000 0.499 103 M N -0.261 119.470 119.600 0.217 0.000 2.108 103 M HA -0.242 4.238 4.480 0.001 0.000 0.261 103 M C 2.422 178.729 176.300 0.012 0.000 1.066 103 M CA 2.030 57.354 55.300 0.040 0.000 1.107 103 M CB -0.426 31.919 32.600 -0.426 0.000 1.356 103 M HN 0.193 nan 8.290 nan 0.000 0.406 104 R N 0.649 121.217 120.500 0.113 0.000 2.091 104 R HA -0.174 4.167 4.340 0.001 0.000 0.238 104 R C 2.389 178.737 176.300 0.079 0.000 1.136 104 R CA 1.408 57.660 56.100 0.252 0.000 0.959 104 R CB -0.116 30.327 30.300 0.238 0.000 0.856 104 R HN 0.092 nan 8.270 nan 0.000 0.437 105 K N 0.126 120.541 120.400 0.026 0.000 2.057 105 K HA -0.185 4.135 4.320 0.001 0.000 0.206 105 K C 1.797 178.392 176.600 -0.010 0.000 1.050 105 K CA 1.173 57.437 56.287 -0.038 0.000 0.935 105 K CB -0.589 31.866 32.500 -0.074 0.000 0.715 105 K HN 0.308 nan 8.250 nan 0.000 0.439 106 W N 1.706 122.857 121.300 -0.248 0.000 2.325 106 W HA -0.129 4.531 4.660 0.001 0.000 0.299 106 W C 0.872 177.333 176.519 -0.096 0.000 1.215 106 W CA 2.370 59.597 57.345 -0.196 0.000 1.244 106 W CB -0.804 28.545 29.460 -0.185 0.000 1.140 106 W HN 0.426 nan 8.180 nan 0.000 0.523 107 G N -0.154 108.678 108.800 0.054 0.000 2.642 107 G HA2 -0.152 3.809 3.960 0.001 0.000 0.231 107 G HA3 -0.152 3.809 3.960 0.001 0.000 0.231 107 G C -0.839 174.018 174.900 -0.072 0.000 1.338 107 G CA 0.228 45.166 45.100 -0.271 0.000 0.883 107 G HN 0.813 nan 8.290 nan 0.000 0.570 108 W N -2.564 118.719 121.300 -0.027 0.000 3.005 108 W HA 0.790 5.451 4.660 0.001 0.000 0.343 108 W C -0.096 176.381 176.519 -0.069 0.000 1.243 108 W CA -0.226 57.049 57.345 -0.117 0.000 1.186 108 W CB 0.367 29.733 29.460 -0.156 0.000 1.453 108 W HN 0.344 nan 8.180 nan 0.000 0.575 109 D N -0.043 120.483 120.400 0.210 0.000 2.388 109 D HA 0.042 4.682 4.640 0.001 0.000 0.208 109 D C -0.392 176.051 176.300 0.239 0.000 1.035 109 D CA 0.781 54.906 54.000 0.209 0.000 0.875 109 D CB 1.119 42.094 40.800 0.292 0.000 0.984 109 D HN 0.539 nan 8.370 nan 0.000 0.508 110 E N 0.212 120.523 120.200 0.185 0.000 2.375 110 E HA 0.357 4.707 4.350 0.001 0.000 0.280 110 E C -1.655 174.862 176.600 -0.139 0.000 0.972 110 E CA -0.481 55.962 56.400 0.071 0.000 0.782 110 E CB 1.655 31.390 29.700 0.058 0.000 1.229 110 E HN -0.134 nan 8.360 nan 0.000 0.439 111 L N 3.159 124.274 121.223 -0.181 0.000 2.334 111 L HA 0.705 5.046 4.340 0.001 0.000 0.276 111 L C -0.150 176.562 176.870 -0.264 0.000 1.014 111 L CA -0.726 53.899 54.840 -0.358 0.000 0.815 111 L CB 1.779 43.619 42.059 -0.364 0.000 1.268 111 L HN 0.487 nan 8.230 nan 0.000 0.428 112 R N 2.090 122.401 120.500 -0.314 0.000 2.668 112 R HA 0.440 4.781 4.340 0.001 0.000 0.272 112 R C -1.091 175.026 176.300 -0.305 0.000 1.019 112 R CA -1.082 54.862 56.100 -0.260 0.000 0.894 112 R CB 2.379 32.547 30.300 -0.220 0.000 1.228 112 R HN 0.435 nan 8.270 nan 0.000 0.460 113 M N 1.516 120.939 119.600 -0.295 0.000 2.238 113 M HA 0.292 4.773 4.480 0.001 0.000 0.350 113 M C -0.216 175.898 176.300 -0.310 0.000 1.321 113 M CA 0.432 55.520 55.300 -0.352 0.000 1.097 113 M CB 0.886 33.252 32.600 -0.389 0.000 1.713 113 M HN 0.687 nan 8.290 nan 0.000 0.455 114 G N 2.600 111.198 108.800 -0.336 0.000 2.498 114 G HA2 0.747 4.707 3.960 0.001 0.000 0.312 114 G HA3 0.747 4.707 3.960 0.001 0.000 0.312 114 G C -0.567 174.183 174.900 -0.250 0.000 1.230 114 G CA -0.398 44.520 45.100 -0.302 0.000 0.968 114 G HN 1.390 nan 8.290 nan 0.000 0.481 115 G N -0.344 108.353 108.800 -0.171 0.000 2.777 115 G HA2 -0.082 3.879 3.960 0.001 0.000 0.686 115 G HA3 -0.082 3.879 3.960 0.001 0.000 0.686 115 G C 0.463 175.329 174.900 -0.058 0.000 1.177 115 G CA 0.006 45.051 45.100 -0.091 0.000 0.775 115 G HN 0.635 nan 8.290 nan 0.000 0.613 116 Q N 0.277 120.075 119.800 -0.003 0.000 2.226 116 Q HA -0.056 4.285 4.340 0.001 0.000 0.204 116 Q C 2.966 178.974 176.000 0.013 0.000 0.975 116 Q CA 1.689 57.498 55.803 0.010 0.000 0.866 116 Q CB -0.213 28.553 28.738 0.046 0.000 0.915 116 Q HN 0.711 nan 8.270 nan 0.000 0.440 117 V N -0.282 119.642 119.914 0.016 0.000 2.270 117 V HA -0.186 3.934 4.120 0.001 0.000 0.245 117 V C 2.264 178.393 176.094 0.058 0.000 1.043 117 V CA 1.990 64.315 62.300 0.042 0.000 1.014 117 V CB -1.119 30.730 31.823 0.044 0.000 0.645 117 V HN 0.416 nan 8.190 nan 0.000 0.447 118 G N -0.356 108.436 108.800 -0.013 0.000 2.402 118 G HA2 -0.183 3.778 3.960 0.001 0.000 0.216 118 G HA3 -0.183 3.778 3.960 0.001 0.000 0.216 118 G C 1.587 176.402 174.900 -0.142 0.000 1.162 118 G CA 0.883 45.906 45.100 -0.129 0.000 0.777 118 G HN 0.483 nan 8.290 nan 0.000 0.539 119 I N 0.429 120.928 120.570 -0.118 0.000 2.315 119 I HA -0.107 4.063 4.170 0.001 0.000 0.248 119 I C 2.659 178.739 176.117 -0.062 0.000 1.117 119 I CA 0.736 61.972 61.300 -0.107 0.000 1.404 119 I CB -0.082 37.859 38.000 -0.097 0.000 1.071 119 I HN 0.098 nan 8.210 nan 0.000 0.419 120 M N 0.094 119.685 119.600 -0.016 0.000 2.349 120 M HA -0.003 4.477 4.480 0.001 0.000 0.266 120 M C 2.494 178.809 176.300 0.026 0.000 1.076 120 M CA 1.147 56.450 55.300 0.005 0.000 1.126 120 M CB -1.199 31.432 32.600 0.051 0.000 1.392 120 M HN 0.248 nan 8.290 nan 0.000 0.440 121 A N 0.962 123.827 122.820 0.074 0.000 1.873 121 A HA -0.161 4.159 4.320 0.001 0.000 0.215 121 A C 2.017 179.654 177.584 0.088 0.000 1.186 121 A CA 1.657 53.774 52.037 0.133 0.000 0.616 121 A CB -0.659 18.519 19.000 0.297 0.000 0.823 121 A HN 0.430 nan 8.150 nan 0.000 0.442 122 N N -0.272 118.458 118.700 0.050 0.000 2.166 122 N HA -0.125 4.615 4.740 0.001 0.000 0.186 122 N C 1.592 177.056 175.510 -0.078 0.000 1.019 122 N CA 1.475 54.522 53.050 -0.005 0.000 0.856 122 N CB -0.517 37.933 38.487 -0.062 0.000 0.993 122 N HN 0.444 nan 8.380 nan 0.000 0.426 123 L N 1.081 122.225 121.223 -0.132 0.000 1.993 123 L HA 0.027 4.367 4.340 0.001 0.000 0.206 123 L C 2.046 178.669 176.870 -0.413 0.000 1.074 123 L CA 1.351 56.015 54.840 -0.292 0.000 0.746 123 L CB -0.852 41.028 42.059 -0.298 0.000 0.896 123 L HN 0.055 nan 8.230 nan 0.000 0.435 124 L N -0.660 120.424 121.223 -0.232 0.000 2.046 124 L HA -0.104 4.236 4.340 0.001 0.000 0.208 124 L C 2.420 179.312 176.870 0.037 0.000 1.077 124 L CA 1.389 56.193 54.840 -0.059 0.000 0.747 124 L CB -1.387 40.725 42.059 0.089 0.000 0.896 124 L HN 0.504 nan 8.230 nan 0.000 0.432 125 G N -0.775 108.043 108.800 0.031 0.000 2.437 125 G HA2 -0.051 3.909 3.960 0.001 0.000 0.212 125 G HA3 -0.051 3.909 3.960 0.001 0.000 0.212 125 G C 1.561 176.478 174.900 0.028 0.000 1.174 125 G CA 0.554 45.688 45.100 0.058 0.000 0.811 125 G HN 0.435 nan 8.290 nan 0.000 0.537 126 G N -0.231 108.567 108.800 -0.003 0.000 2.534 126 G HA2 0.119 4.079 3.960 0.001 0.000 0.217 126 G HA3 0.119 4.079 3.960 0.001 0.000 0.217 126 G C 1.336 176.227 174.900 -0.015 0.000 1.128 126 G CA 1.353 46.444 45.100 -0.015 0.000 0.784 126 G HN 0.345 nan 8.290 nan 0.000 0.542 127 V N -1.329 118.559 119.914 -0.042 0.000 2.948 127 V HA 0.154 4.274 4.120 0.001 0.000 0.234 127 V C 1.909 178.118 176.094 0.191 0.000 1.205 127 V CA 0.268 62.573 62.300 0.008 0.000 1.234 127 V CB -0.665 31.094 31.823 -0.106 0.000 1.020 127 V HN 0.397 nan 8.190 nan 0.000 0.491 128 Y N 1.282 121.623 120.300 0.070 0.000 2.561 128 Y HA 0.258 4.808 4.550 0.001 0.000 0.291 128 Y C 2.063 177.989 175.900 0.044 0.000 1.141 128 Y CA 0.283 58.425 58.100 0.070 0.000 1.303 128 Y CB 0.108 38.620 38.460 0.087 0.000 1.015 128 Y HN 0.470 nan 8.280 nan 0.000 0.547 129 G N 1.692 110.602 108.800 0.184 0.000 2.160 129 G HA2 -0.313 3.647 3.960 0.001 0.000 0.251 129 G HA3 -0.313 3.647 3.960 0.001 0.000 0.251 129 G C -0.114 174.854 174.900 0.113 0.000 1.008 129 G CA 0.038 45.209 45.100 0.119 0.000 0.724 129 G HN 0.349 nan 8.290 nan 0.000 0.514 130 I N 1.106 121.758 120.570 0.136 0.000 2.365 130 I HA 0.287 4.458 4.170 0.001 0.000 0.291 130 I C -1.921 174.266 176.117 0.117 0.000 1.004 130 I CA -2.520 58.848 61.300 0.114 0.000 1.311 130 I CB 1.479 39.557 38.000 0.130 0.000 1.401 130 I HN -0.165 nan 8.210 nan 0.000 0.491 131 P HA 0.046 nan 4.420 nan 0.000 0.264 131 P C -0.910 176.469 177.300 0.131 0.000 1.193 131 P CA 0.126 63.312 63.100 0.143 0.000 0.763 131 P CB 0.557 32.294 31.700 0.062 0.000 0.810 132 V N 5.659 125.687 119.914 0.190 0.000 2.540 132 V HA 0.355 4.475 4.120 0.001 0.000 0.302 132 V C -0.073 176.124 176.094 0.171 0.000 1.035 132 V CA -0.580 61.812 62.300 0.153 0.000 0.873 132 V CB 1.966 33.871 31.823 0.136 0.000 0.992 132 V HN 0.327 nan 8.190 nan 0.000 0.428 133 I N 4.283 124.930 120.570 0.130 0.000 2.359 133 I HA 0.658 4.829 4.170 0.001 0.000 0.284 133 I C 0.418 176.675 176.117 0.234 0.000 1.018 133 I CA -0.453 60.930 61.300 0.138 0.000 1.173 133 I CB 1.039 39.062 38.000 0.039 0.000 1.326 133 I HN 0.672 nan 8.210 nan 0.000 0.462 134 A N 6.285 129.230 122.820 0.209 0.000 2.325 134 A HA 0.500 4.820 4.320 0.001 0.000 0.333 134 A C -0.556 177.133 177.584 0.175 0.000 1.155 134 A CA -0.513 51.634 52.037 0.182 0.000 0.814 134 A CB 0.965 20.022 19.000 0.096 0.000 1.206 134 A HN 0.747 nan 8.150 nan 0.000 0.482 135 H N 2.321 121.264 119.070 -0.211 0.000 2.556 135 H HA 0.528 5.085 4.556 0.001 0.000 0.310 135 H C -1.696 173.451 175.328 -0.302 0.000 1.057 135 H CA -0.183 55.476 56.048 -0.648 0.000 1.264 135 H CB 0.943 29.868 29.762 -1.396 0.000 1.404 135 H HN 0.270 nan 8.280 nan 0.000 0.462 136 V N 9.241 128.865 119.914 -0.484 0.000 2.349 136 V HA 0.141 4.262 4.120 0.001 0.000 0.284 136 V C -1.626 174.250 176.094 -0.363 0.000 1.014 136 V CA -1.486 60.656 62.300 -0.263 0.000 0.826 136 V CB 1.556 33.297 31.823 -0.136 0.000 1.009 136 V HN 0.686 nan 8.190 nan 0.000 0.431 137 P HA -0.170 nan 4.420 nan 0.000 0.216 137 P C 0.196 177.303 177.300 -0.321 0.000 1.167 137 P CA 1.434 64.473 63.100 -0.101 0.000 0.914 137 P CB 0.223 31.911 31.700 -0.021 0.000 0.793 138 Q N -1.017 118.553 119.800 -0.383 0.000 2.337 138 Q HA 0.306 4.646 4.340 0.001 0.000 0.264 138 Q C -1.087 174.810 176.000 -0.171 0.000 1.007 138 Q CA -0.626 54.967 55.803 -0.351 0.000 0.727 138 Q CB 1.460 29.880 28.738 -0.530 0.000 1.256 138 Q HN 0.016 nan 8.270 nan 0.000 0.467 139 L N 3.258 124.425 121.223 -0.093 0.000 2.449 139 L HA 0.228 4.568 4.340 0.001 0.000 0.255 139 L C 0.138 177.093 176.870 0.142 0.000 1.167 139 L CA 0.049 54.877 54.840 -0.019 0.000 1.090 139 L CB -0.153 41.761 42.059 -0.242 0.000 1.385 139 L HN 0.478 nan 8.230 nan 0.000 0.411 140 S N 0.725 116.466 115.700 0.068 0.000 2.634 140 S HA 0.173 4.643 4.470 0.001 0.000 0.261 140 S C 1.069 175.722 174.600 0.090 0.000 1.271 140 S CA -0.017 58.230 58.200 0.079 0.000 0.985 140 S CB 0.740 63.960 63.200 0.032 0.000 0.968 140 S HN 0.649 nan 8.310 nan 0.000 0.568 141 E N -0.187 120.060 120.200 0.077 0.000 2.085 141 E HA -0.158 4.192 4.350 0.001 0.000 0.194 141 E C 1.837 178.470 176.600 0.055 0.000 0.994 141 E CA 1.026 57.469 56.400 0.072 0.000 0.801 141 E CB -0.190 29.545 29.700 0.058 0.000 0.743 141 E HN 0.716 nan 8.360 nan 0.000 0.453 142 L N 0.652 121.897 121.223 0.036 0.000 2.046 142 L HA -0.229 4.112 4.340 0.001 0.000 0.208 142 L C 2.746 179.594 176.870 -0.037 0.000 1.077 142 L CA 1.591 56.432 54.840 0.002 0.000 0.747 142 L CB -0.205 41.851 42.059 -0.005 0.000 0.896 142 L HN 0.239 nan 8.230 nan 0.000 0.432 143 Q N 0.040 119.823 119.800 -0.029 0.000 2.050 143 Q HA -0.208 4.132 4.340 0.001 0.000 0.202 143 Q C 2.055 178.085 176.000 0.051 0.000 0.980 143 Q CA 2.348 58.122 55.803 -0.048 0.000 0.840 143 Q CB -0.335 28.388 28.738 -0.024 0.000 0.898 143 Q HN 0.530 nan 8.270 nan 0.000 0.424 144 A N 0.013 122.920 122.820 0.146 0.000 1.902 144 A HA -0.174 4.147 4.320 0.001 0.000 0.217 144 A C 2.238 179.953 177.584 0.218 0.000 1.181 144 A CA 2.022 54.218 52.037 0.265 0.000 0.623 144 A CB -1.108 17.991 19.000 0.164 0.000 0.818 144 A HN 0.616 nan 8.150 nan 0.000 0.443 145 S N -0.792 114.961 115.700 0.087 0.000 2.500 145 S HA -0.058 4.412 4.470 0.001 0.000 0.239 145 S C 1.347 175.944 174.600 -0.006 0.000 0.989 145 S CA 1.337 59.561 58.200 0.040 0.000 0.951 145 S CB -0.373 62.836 63.200 0.016 0.000 0.759 145 S HN 0.213 nan 8.310 nan 0.000 0.523 146 L N 0.098 121.279 121.223 -0.070 0.000 2.554 146 L HA 0.467 4.808 4.340 0.001 0.000 0.226 146 L C 0.151 176.872 176.870 -0.248 0.000 1.137 146 L CA 0.196 54.914 54.840 -0.203 0.000 0.863 146 L CB -0.942 40.917 42.059 -0.333 0.000 0.985 146 L HN 0.263 nan 8.230 nan 0.000 0.451 147 F N -0.713 119.183 119.950 -0.089 0.000 2.389 147 F HA 0.292 4.819 4.527 0.001 0.000 0.337 147 F C 0.829 176.571 175.800 -0.096 0.000 1.112 147 F CA -0.487 57.458 58.000 -0.092 0.000 1.192 147 F CB 0.472 39.418 39.000 -0.090 0.000 1.185 147 F HN -0.233 nan 8.300 nan 0.000 0.552 148 L N 1.704 122.982 121.223 0.093 0.000 2.479 148 L HA 0.209 4.549 4.340 0.001 0.000 0.248 148 L C 0.176 177.031 176.870 -0.025 0.000 1.205 148 L CA -0.785 54.060 54.840 0.010 0.000 0.817 148 L CB 0.271 42.323 42.059 -0.013 0.000 1.162 148 L HN 0.498 nan 8.230 nan 0.000 0.486 149 D N -0.241 120.120 120.400 -0.066 0.000 2.358 149 D HA 0.537 5.178 4.640 0.001 0.000 0.244 149 D C 0.320 176.544 176.300 -0.127 0.000 1.163 149 D CA 0.495 54.414 54.000 -0.134 0.000 0.945 149 D CB 1.456 42.191 40.800 -0.109 0.000 1.152 149 D HN 0.716 nan 8.370 nan 0.000 0.451 150 G N 0.335 109.020 108.800 -0.192 0.000 2.331 150 G HA2 -0.039 3.921 3.960 0.001 0.000 0.402 150 G HA3 -0.039 3.921 3.960 0.001 0.000 0.402 150 G C -2.796 172.026 174.900 -0.130 0.000 1.275 150 G CA -0.908 44.128 45.100 -0.107 0.000 1.003 150 G HN 0.371 nan 8.290 nan 0.000 0.500 151 P HA 0.335 nan 4.420 nan 0.000 0.226 151 P C -0.251 177.110 177.300 0.101 0.000 1.783 151 P CA 0.149 63.350 63.100 0.168 0.000 0.980 151 P CB -0.588 31.292 31.700 0.300 0.000 1.967 152 I N 2.318 122.766 120.570 -0.205 0.000 2.330 152 I HA 0.321 4.492 4.170 0.001 0.000 0.289 152 I C -0.103 175.825 176.117 -0.316 0.000 1.001 152 I CA -0.801 60.413 61.300 -0.143 0.000 1.193 152 I CB 0.690 38.591 38.000 -0.165 0.000 1.345 152 I HN 0.057 nan 8.210 nan 0.000 0.461 153 Y N 4.909 125.187 120.300 -0.038 0.000 2.634 153 Y HA 0.734 5.284 4.550 0.001 0.000 0.340 153 Y C -0.149 175.686 175.900 -0.109 0.000 1.058 153 Y CA -1.203 56.855 58.100 -0.069 0.000 1.081 153 Y CB 1.847 40.268 38.460 -0.066 0.000 1.295 153 Y HN 0.259 nan 8.280 nan 0.000 0.487 154 V N -0.821 119.138 119.914 0.076 0.000 2.841 154 V HA 0.749 4.869 4.120 0.001 0.000 0.310 154 V C -3.052 173.071 176.094 0.048 0.000 1.090 154 V CA -2.683 59.636 62.300 0.032 0.000 0.930 154 V CB 2.077 33.820 31.823 -0.133 0.000 1.014 154 V HN 0.556 nan 8.190 nan 0.000 0.425 155 P HA 0.244 nan 4.420 nan 0.000 0.277 155 P C 0.494 177.812 177.300 0.029 0.000 1.240 155 P CA 0.308 63.389 63.100 -0.032 0.000 0.798 155 P CB 0.936 32.517 31.700 -0.199 0.000 0.979 164 L N 4.408 125.573 121.223 -0.096 0.000 2.295 164 L HA 0.659 4.999 4.340 0.001 0.000 0.285 164 L C 0.580 177.498 176.870 0.080 0.000 1.035 164 L CA -0.730 54.075 54.840 -0.059 0.000 0.806 164 L CB 1.163 43.062 42.059 -0.267 0.000 1.214 164 L HN 0.551 nan 8.230 nan 0.000 0.426 165 I N -1.967 118.692 120.570 0.149 0.000 3.042 165 I HA 0.475 4.645 4.170 0.001 0.000 0.310 165 I C -0.622 175.499 176.117 0.006 0.000 1.117 165 I CA -0.980 60.366 61.300 0.077 0.000 1.003 165 I CB 1.966 40.003 38.000 0.061 0.000 1.228 165 I HN 0.485 nan 8.210 nan 0.000 0.443 166 H N 2.745 121.765 119.070 -0.083 0.000 2.707 166 H HA 0.174 4.731 4.556 0.001 0.000 0.359 166 H C -1.826 173.409 175.328 -0.155 0.000 1.113 166 H CA -1.092 54.804 56.048 -0.254 0.000 1.422 166 H CB 0.752 30.365 29.762 -0.249 0.000 1.443 166 H HN 0.445 nan 8.280 nan 0.000 0.591 167 P HA -0.257 nan 4.420 nan 0.000 0.216 167 P C 1.278 178.606 177.300 0.046 0.000 1.154 167 P CA 1.717 64.730 63.100 -0.145 0.000 0.865 167 P CB 0.133 31.583 31.700 -0.417 0.000 0.789 168 R N -0.259 120.266 120.500 0.043 0.000 2.241 168 R HA -0.079 4.262 4.340 0.001 0.000 0.224 168 R C 1.143 177.497 176.300 0.089 0.000 1.101 168 R CA 1.183 57.325 56.100 0.070 0.000 0.995 168 R CB -0.867 29.455 30.300 0.036 0.000 0.870 168 R HN 0.203 nan 8.270 nan 0.000 0.463 169 E N 0.480 120.746 120.200 0.110 0.000 2.474 169 E HA 0.051 4.402 4.350 0.001 0.000 0.194 169 E C 0.206 176.883 176.600 0.129 0.000 1.041 169 E CA -0.174 56.285 56.400 0.099 0.000 0.874 169 E CB -0.068 29.683 29.700 0.086 0.000 0.914 169 E HN 0.184 nan 8.360 nan 0.000 0.498 176 D N 0.695 121.105 120.400 0.017 0.000 2.317 176 D HA 0.252 4.893 4.640 0.001 0.000 0.252 176 D C -0.769 175.529 176.300 -0.003 0.000 1.174 176 D CA -0.111 53.885 54.000 -0.007 0.000 0.866 176 D CB 1.045 41.861 40.800 0.027 0.000 1.127 176 D HN 0.412 nan 8.370 nan 0.000 0.467 177 C N 4.866 124.133 119.300 -0.056 0.000 2.125 177 C HA 0.367 4.827 4.460 0.001 0.000 0.355 177 C C 0.677 175.647 174.990 -0.034 0.000 1.047 177 C CA -0.773 58.246 59.018 0.001 0.000 1.501 177 C CB -1.700 26.021 27.740 -0.032 0.000 1.783 177 C HN 0.388 nan 8.230 nan 0.000 0.455 178 I N 2.741 123.307 120.570 -0.007 0.000 2.353 178 I HA 0.291 4.462 4.170 0.001 0.000 0.293 178 I C 0.243 176.361 176.117 0.001 0.000 0.992 178 I CA -0.145 61.048 61.300 -0.179 0.000 1.268 178 I CB 0.783 38.523 38.000 -0.434 0.000 1.387 178 I HN 0.562 nan 8.210 nan 0.000 0.478 179 H N 5.929 124.787 119.070 -0.354 0.000 2.541 179 H HA 0.306 4.863 4.556 0.001 0.000 0.316 179 H C -1.304 173.801 175.328 -0.371 0.000 1.043 179 H CA -0.776 55.139 56.048 -0.221 0.000 1.232 179 H CB 1.060 30.714 29.762 -0.179 0.000 1.406 179 H HN 0.422 nan 8.280 nan 0.000 0.469 180 Y N 3.386 123.651 120.300 -0.059 0.000 2.350 180 Y HA 0.021 4.571 4.550 0.001 0.000 0.340 180 Y C 1.218 176.892 175.900 -0.377 0.000 1.006 180 Y CA -0.692 57.237 58.100 -0.285 0.000 1.166 180 Y CB 0.650 38.974 38.460 -0.227 0.000 1.168 180 Y HN 0.610 nan 8.280 nan 0.000 0.502 181 I N 1.812 122.159 120.570 -0.372 0.000 2.716 181 I HA -0.130 4.041 4.170 0.001 0.000 0.259 181 I C -0.064 175.967 176.117 -0.144 0.000 1.172 181 I CA 0.163 61.314 61.300 -0.249 0.000 1.478 181 I CB -0.997 36.851 38.000 -0.253 0.000 1.104 181 I HN 0.616 nan 8.210 nan 0.000 0.439 182 Y N 2.925 123.204 120.300 -0.035 0.000 2.852 182 Y HA -0.243 4.308 4.550 0.001 0.000 0.158 182 Y C 0.538 176.456 175.900 0.030 0.000 1.687 182 Y CA 0.118 58.214 58.100 -0.007 0.000 1.064 182 Y CB -2.012 36.533 38.460 0.142 0.000 1.658 182 Y HN 0.392 nan 8.280 nan 0.000 0.321 183 E N 3.130 123.314 120.200 -0.028 0.000 2.242 183 E HA 0.721 5.071 4.350 0.001 0.000 0.275 183 E C -0.355 176.208 176.600 -0.062 0.000 1.002 183 E CA -0.985 55.340 56.400 -0.125 0.000 0.841 183 E CB 1.519 31.115 29.700 -0.174 0.000 1.109 183 E HN 0.307 nan 8.360 nan 0.000 0.394 184 F N -0.469 119.432 119.950 -0.082 0.000 2.588 184 F HA 0.616 5.143 4.527 0.001 0.000 0.310 184 F C -2.919 172.858 175.800 -0.039 0.000 1.082 184 F CA -3.084 54.773 58.000 -0.240 0.000 0.929 184 F CB 1.126 39.897 39.000 -0.381 0.000 1.254 184 F HN 0.190 nan 8.300 nan 0.000 0.455 185 P HA 0.235 nan 4.420 nan 0.000 0.280 185 P C -0.828 176.658 177.300 0.311 0.000 1.272 185 P CA -0.650 62.556 63.100 0.177 0.000 0.819 185 P CB 1.445 33.247 31.700 0.171 0.000 1.122 186 R N 1.301 121.925 120.500 0.207 0.000 2.623 186 R HA -0.020 4.320 4.340 0.001 0.000 0.271 186 R C 0.276 176.709 176.300 0.221 0.000 1.043 186 R CA 0.319 56.545 56.100 0.210 0.000 1.083 186 R CB -0.531 29.844 30.300 0.125 0.000 0.974 186 R HN 0.489 nan 8.270 nan 0.000 0.436 187 N N 1.081 119.905 118.700 0.206 0.000 2.828 187 N HA -0.280 4.460 4.740 0.001 0.000 0.248 187 N C -0.525 175.103 175.510 0.196 0.000 1.044 187 N CA 1.180 54.326 53.050 0.159 0.000 0.851 187 N CB -1.586 36.967 38.487 0.109 0.000 1.136 187 N HN 0.488 nan 8.380 nan 0.000 0.572 188 F N 2.098 122.133 119.950 0.142 0.000 2.572 188 F HA 0.174 4.702 4.527 0.001 0.000 0.370 188 F C 0.785 176.636 175.800 0.085 0.000 1.103 188 F CA 0.225 58.309 58.000 0.140 0.000 1.286 188 F CB 0.510 39.642 39.000 0.221 0.000 1.105 188 F HN -0.120 nan 8.300 nan 0.000 0.583 189 K N 5.126 125.125 120.400 -0.668 0.000 2.259 189 K HA 0.709 5.029 4.320 0.001 0.000 0.252 189 K C -1.610 174.603 176.600 -0.645 0.000 0.936 189 K CA -1.143 54.863 56.287 -0.469 0.000 0.810 189 K CB 2.538 34.894 32.500 -0.240 0.000 1.143 189 K HN 0.498 nan 8.250 nan 0.000 0.427 190 V N 5.659 125.391 119.914 -0.304 0.000 2.817 190 V HA 0.318 4.438 4.120 0.001 0.000 0.303 190 V C -0.086 175.916 176.094 -0.154 0.000 1.151 190 V CA -0.560 61.625 62.300 -0.192 0.000 0.929 190 V CB 0.680 32.482 31.823 -0.035 0.000 1.030 190 V HN 0.952 nan 8.190 nan 0.000 0.427 191 L N 3.765 124.881 121.223 -0.178 0.000 6.706 191 L HA -0.228 4.113 4.340 0.001 0.000 0.053 191 L C 0.612 177.316 176.870 -0.276 0.000 1.950 191 L CA 1.693 56.378 54.840 -0.258 0.000 1.620 191 L CB -0.815 40.999 42.059 -0.408 0.000 2.781 191 L HN 0.722 nan 8.230 nan 0.000 1.068 192 D N -0.144 119.994 120.400 -0.436 0.000 2.368 192 D HA 0.324 4.965 4.640 0.001 0.000 0.218 192 D C -0.025 176.208 176.300 -0.111 0.000 1.112 192 D CA 0.410 54.246 54.000 -0.273 0.000 0.834 192 D CB 0.038 40.685 40.800 -0.254 0.000 0.953 192 D HN 0.110 nan 8.370 nan 0.000 0.505 193 F N 0.778 120.683 119.950 -0.074 0.000 2.403 193 F HA 0.383 4.910 4.527 0.001 0.000 0.326 193 F C 0.812 176.561 175.800 -0.086 0.000 1.081 193 F CA -0.978 56.976 58.000 -0.076 0.000 1.041 193 F CB 1.674 40.626 39.000 -0.079 0.000 1.234 193 F HN -0.328 nan 8.300 nan 0.000 0.503 194 E N 0.975 121.263 120.200 0.146 0.000 2.278 194 E HA 0.517 4.868 4.350 0.001 0.000 0.272 194 E C -1.504 175.127 176.600 0.052 0.000 0.890 194 E CA -0.901 55.537 56.400 0.064 0.000 0.770 194 E CB 1.843 31.571 29.700 0.047 0.000 1.212 194 E HN 0.697 nan 8.360 nan 0.000 0.415 195 A N 5.575 128.453 122.820 0.098 0.000 2.491 195 A HA 0.264 4.585 4.320 0.001 0.000 0.261 195 A C -1.746 175.922 177.584 0.139 0.000 1.101 195 A CA -0.968 51.145 52.037 0.126 0.000 0.772 195 A CB 0.122 19.307 19.000 0.309 0.000 1.043 195 A HN 0.581 nan 8.150 nan 0.000 0.501 196 P HA 0.033 nan 4.420 nan 0.000 0.249 196 P C 0.187 177.545 177.300 0.096 0.000 1.229 196 P CA 0.593 63.734 63.100 0.070 0.000 0.788 196 P CB 0.208 31.919 31.700 0.019 0.000 1.072 197 R N -0.119 120.477 120.500 0.160 0.000 2.644 197 R HA 0.167 4.507 4.340 0.001 0.000 0.257 197 R C -1.192 175.225 176.300 0.194 0.000 1.082 197 R CA -0.618 55.567 56.100 0.142 0.000 0.927 197 R CB 1.218 31.574 30.300 0.093 0.000 1.258 197 R HN -0.232 nan 8.270 nan 0.000 0.459 198 E N 3.165 123.421 120.200 0.093 0.000 2.417 198 E HA 0.011 4.362 4.350 0.001 0.000 0.261 198 E C -0.910 175.576 176.600 -0.191 0.000 1.000 198 E CA 0.403 56.788 56.400 -0.025 0.000 0.919 198 E CB 0.513 30.194 29.700 -0.031 0.000 0.955 198 E HN 0.457 nan 8.360 nan 0.000 0.455 199 N N 2.098 120.392 118.700 -0.676 0.000 3.526 199 N HA 0.404 5.145 4.740 0.001 0.000 0.328 199 N C -1.584 173.253 175.510 -1.122 0.000 1.601 199 N CA -0.550 52.109 53.050 -0.652 0.000 0.834 199 N CB 1.385 39.790 38.487 -0.136 0.000 1.983 199 N HN 0.616 nan 8.380 nan 0.000 0.579 200 R N -0.243 120.004 120.500 -0.422 0.000 2.692 200 R HA 0.463 4.803 4.340 0.001 0.000 0.269 200 R C -1.839 174.632 176.300 0.286 0.000 1.030 200 R CA -0.677 55.364 56.100 -0.099 0.000 0.882 200 R CB 0.967 31.190 30.300 -0.128 0.000 1.250 200 R HN 0.391 nan 8.270 nan 0.000 0.465 201 F N 2.281 122.422 119.950 0.318 0.000 2.520 201 F HA 0.625 5.152 4.527 0.001 0.000 0.322 201 F C -1.075 174.900 175.800 0.292 0.000 1.103 201 F CA -1.079 57.111 58.000 0.317 0.000 0.926 201 F CB 1.491 40.704 39.000 0.355 0.000 1.154 201 F HN 0.448 nan 8.300 nan 0.000 0.453 202 I N 5.239 125.308 120.570 -0.835 0.000 2.362 202 I HA 0.389 4.560 4.170 0.001 0.000 0.289 202 I C 0.250 176.081 176.117 -0.477 0.000 0.994 202 I CA -0.828 60.211 61.300 -0.434 0.000 1.158 202 I CB 1.598 39.431 38.000 -0.279 0.000 1.315 202 I HN 0.819 nan 8.210 nan 0.000 0.451 203 G N 5.087 113.969 108.800 0.136 0.000 2.356 203 G HA2 0.578 4.538 3.960 0.001 0.000 0.312 203 G HA3 0.578 4.538 3.960 0.001 0.000 0.312 203 G C -0.220 174.793 174.900 0.189 0.000 1.096 203 G CA -0.359 44.923 45.100 0.303 0.000 0.950 203 G HN 0.731 nan 8.290 nan 0.000 0.428 204 A N 2.558 125.370 122.820 -0.013 0.000 2.294 204 A HA 0.651 4.972 4.320 0.001 0.000 0.316 204 A C 0.832 178.419 177.584 0.005 0.000 1.359 204 A CA -0.193 51.738 52.037 -0.178 0.000 0.956 204 A CB 0.522 19.223 19.000 -0.498 0.000 1.155 204 A HN 1.433 nan 8.150 nan 0.000 0.544 205 A N 3.413 126.328 122.820 0.158 0.000 3.126 205 A HA 0.522 4.842 4.320 0.001 0.000 0.268 205 A C -0.175 177.505 177.584 0.160 0.000 1.605 205 A CA -0.092 52.061 52.037 0.193 0.000 1.305 205 A CB -0.494 18.706 19.000 0.333 0.000 1.160 205 A HN 0.729 nan 8.150 nan 0.000 0.609 206 D N 1.109 121.568 120.400 0.098 0.000 2.470 206 D HA 0.120 4.761 4.640 0.001 0.000 0.233 206 D C -0.631 175.716 176.300 0.079 0.000 1.372 206 D CA -0.378 53.713 54.000 0.151 0.000 0.994 206 D CB 1.171 42.117 40.800 0.244 0.000 1.377 206 D HN 0.298 nan 8.370 nan 0.000 0.586 207 D N 2.207 122.626 120.400 0.033 0.000 2.463 207 D HA 0.031 4.672 4.640 0.001 0.000 0.224 207 D C 0.144 176.301 176.300 -0.237 0.000 1.174 207 D CA -0.163 53.769 54.000 -0.113 0.000 0.829 207 D CB -0.191 40.503 40.800 -0.176 0.000 0.993 207 D HN 0.386 nan 8.370 nan 0.000 0.497 208 Y N 0.794 121.057 120.300 -0.062 0.000 2.351 208 Y HA 0.145 4.696 4.550 0.001 0.000 0.291 208 Y C 2.332 178.258 175.900 0.042 0.000 1.153 208 Y CA 0.200 58.243 58.100 -0.094 0.000 1.193 208 Y CB -0.270 38.039 38.460 -0.252 0.000 1.187 208 Y HN -0.087 nan 8.280 nan 0.000 0.524 209 N N 0.720 119.557 118.700 0.228 0.000 2.223 209 N HA -0.103 4.637 4.740 0.001 0.000 0.185 209 N C -1.113 174.438 175.510 0.067 0.000 1.016 209 N CA 1.518 54.660 53.050 0.153 0.000 0.863 209 N CB -1.523 37.054 38.487 0.150 0.000 0.983 209 N HN 0.339 nan 8.380 nan 0.000 0.429 210 P HA -0.085 nan 4.420 nan 0.000 0.220 210 P C 1.398 178.683 177.300 -0.025 0.000 1.148 210 P CA 1.044 64.138 63.100 -0.011 0.000 0.803 210 P CB -0.163 31.523 31.700 -0.023 0.000 0.782 211 I N -4.931 115.638 120.570 -0.001 0.000 3.928 211 I HA 0.230 4.401 4.170 0.001 0.000 0.335 211 I C 0.727 176.826 176.117 -0.029 0.000 1.325 211 I CA -0.459 60.833 61.300 -0.014 0.000 1.107 211 I CB -0.079 37.921 38.000 -0.000 0.000 1.014 211 I HN -0.301 nan 8.210 nan 0.000 0.400 212 L N 2.351 123.562 121.223 -0.021 0.000 3.632 212 L HA -0.268 4.072 4.340 0.001 0.000 0.510 212 L C -0.579 176.256 176.870 -0.058 0.000 1.299 212 L CA 0.590 55.377 54.840 -0.089 0.000 0.829 212 L CB -1.518 40.404 42.059 -0.228 0.000 1.559 212 L HN 0.705 nan 8.230 nan 0.000 0.857 213 Y N 0.438 120.733 120.300 -0.009 0.000 2.597 213 Y HA 0.354 4.905 4.550 0.001 0.000 0.336 213 Y C 0.098 176.069 175.900 0.118 0.000 1.216 213 Y CA 0.250 58.394 58.100 0.072 0.000 1.463 213 Y CB 0.752 39.345 38.460 0.222 0.000 1.303 213 Y HN 0.108 nan 8.280 nan 0.000 0.576 214 V N 7.690 127.298 119.914 -0.510 0.000 2.487 214 V HA 0.389 4.510 4.120 0.001 0.000 0.298 214 V C -0.269 175.599 176.094 -0.377 0.000 1.028 214 V CA -1.197 60.989 62.300 -0.190 0.000 0.860 214 V CB 1.493 33.250 31.823 -0.110 0.000 0.991 214 V HN 0.777 nan 8.190 nan 0.000 0.427 215 R N 2.084 122.607 120.500 0.038 0.000 2.638 215 R HA -0.021 4.319 4.340 0.001 0.000 0.268 215 R C 1.287 177.674 176.300 0.145 0.000 1.006 215 R CA -0.063 56.050 56.100 0.021 0.000 1.088 215 R CB 0.683 31.004 30.300 0.034 0.000 0.950 215 R HN 0.809 nan 8.270 nan 0.000 0.419 216 E N 2.709 122.987 120.200 0.129 0.000 2.097 216 E HA -0.243 4.107 4.350 0.001 0.000 0.196 216 E C 0.913 177.633 176.600 0.200 0.000 1.000 216 E CA 2.003 58.487 56.400 0.141 0.000 0.804 216 E CB 0.139 29.917 29.700 0.130 0.000 0.740 216 E HN 0.611 nan 8.360 nan 0.000 0.454 217 E N -0.893 119.454 120.200 0.244 0.000 2.153 217 E HA -0.166 4.185 4.350 0.001 0.000 0.194 217 E C 1.675 178.418 176.600 0.238 0.000 0.988 217 E CA 1.396 57.919 56.400 0.205 0.000 0.811 217 E CB -0.517 29.291 29.700 0.181 0.000 0.746 217 E HN 0.440 nan 8.360 nan 0.000 0.466 218 W N 0.210 121.602 121.300 0.154 0.000 2.584 218 W HA 0.169 4.830 4.660 0.001 0.000 0.264 218 W C 1.766 178.456 176.519 0.286 0.000 1.264 218 W CA 0.246 57.738 57.345 0.245 0.000 1.306 218 W CB -0.157 29.527 29.460 0.373 0.000 1.110 218 W HN 0.028 nan 8.180 nan 0.000 0.606 219 I N -0.342 120.476 120.570 0.413 0.000 2.400 219 I HA -0.168 4.003 4.170 0.001 0.000 0.248 219 I C 2.242 178.489 176.117 0.216 0.000 1.109 219 I CA 1.021 62.495 61.300 0.289 0.000 1.425 219 I CB -0.218 37.866 38.000 0.140 0.000 1.094 219 I HN -0.165 nan 8.210 nan 0.000 0.425 220 E N 1.135 121.435 120.200 0.167 0.000 2.086 220 E HA -0.008 4.343 4.350 0.001 0.000 0.190 220 E C 0.999 177.652 176.600 0.089 0.000 0.975 220 E CA 0.872 57.336 56.400 0.108 0.000 0.813 220 E CB 0.087 29.835 29.700 0.079 0.000 0.768 220 E HN 0.442 nan 8.360 nan 0.000 0.457 221 R N -0.046 120.498 120.500 0.072 0.000 2.834 221 R HA 0.198 4.539 4.340 0.001 0.000 0.362 221 R C 0.728 176.988 176.300 -0.067 0.000 1.147 221 R CA -0.281 55.816 56.100 -0.003 0.000 1.125 221 R CB -0.112 30.154 30.300 -0.057 0.000 1.361 221 R HN -0.005 nan 8.270 nan 0.000 0.598 222 F N 2.052 121.926 119.950 -0.127 0.000 2.134 222 F HA -0.186 4.342 4.527 0.001 0.000 0.299 222 F C 2.272 177.925 175.800 -0.245 0.000 1.097 222 F CA 1.916 59.761 58.000 -0.257 0.000 1.264 222 F CB 0.254 39.088 39.000 -0.276 0.000 1.001 222 F HN 0.230 nan 8.300 nan 0.000 0.479 223 E N 0.187 120.319 120.200 -0.113 0.000 2.058 223 E HA -0.272 4.078 4.350 0.001 0.000 0.194 223 E C 2.060 178.487 176.600 -0.288 0.000 0.997 223 E CA 1.953 58.246 56.400 -0.178 0.000 0.801 223 E CB -0.250 29.422 29.700 -0.046 0.000 0.746 223 E HN 0.595 nan 8.360 nan 0.000 0.450 224 E N 0.113 120.163 120.200 -0.249 0.000 2.110 224 E HA -0.186 4.165 4.350 0.001 0.000 0.193 224 E C 2.200 178.586 176.600 -0.356 0.000 0.988 224 E CA 1.311 57.561 56.400 -0.250 0.000 0.804 224 E CB -0.086 29.498 29.700 -0.192 0.000 0.745 224 E HN 0.426 nan 8.360 nan 0.000 0.458 225 I N 0.927 121.186 120.570 -0.518 0.000 2.233 225 I HA -0.210 3.960 4.170 0.001 0.000 0.243 225 I C 2.570 178.285 176.117 -0.671 0.000 1.093 225 I CA 0.765 61.667 61.300 -0.664 0.000 1.380 225 I CB -0.330 37.045 38.000 -1.041 0.000 1.067 225 I HN 0.070 nan 8.210 nan 0.000 0.413 226 A N 0.945 123.248 122.820 -0.861 0.000 1.940 226 A HA -0.247 4.074 4.320 0.001 0.000 0.219 226 A C 2.224 179.577 177.584 -0.384 0.000 1.176 226 A CA 1.675 53.285 52.037 -0.711 0.000 0.631 226 A CB -0.553 17.949 19.000 -0.829 0.000 0.814 226 A HN 0.338 nan 8.150 nan 0.000 0.446 227 K N -0.791 119.413 120.400 -0.326 0.000 2.442 227 K HA -0.077 4.244 4.320 0.001 0.000 0.199 227 K C 1.235 177.716 176.600 -0.198 0.000 1.044 227 K CA 0.626 56.782 56.287 -0.219 0.000 0.941 227 K CB -0.037 32.351 32.500 -0.186 0.000 0.759 227 K HN 0.242 nan 8.250 nan 0.000 0.472 228 R N 0.645 121.006 120.500 -0.233 0.000 2.320 228 R HA 0.058 4.398 4.340 0.001 0.000 0.211 228 R C 0.645 176.845 176.300 -0.166 0.000 0.931 228 R CA 0.186 56.165 56.100 -0.202 0.000 1.071 228 R CB 0.123 30.283 30.300 -0.233 0.000 1.025 228 R HN 0.126 nan 8.270 nan 0.000 0.495 229 S N -1.477 114.128 115.700 -0.157 0.000 2.634 229 S HA 0.357 4.827 4.470 0.001 0.000 0.296 229 S C 0.567 175.109 174.600 -0.097 0.000 1.104 229 S CA -0.863 57.272 58.200 -0.109 0.000 0.920 229 S CB 2.975 66.121 63.200 -0.090 0.000 1.111 229 S HN 0.122 nan 8.310 nan 0.000 0.493 230 E N 0.242 120.396 120.200 -0.078 0.000 2.330 230 E HA 0.358 4.708 4.350 0.001 0.000 0.200 230 E C -0.279 176.257 176.600 -0.107 0.000 0.922 230 E CA 0.094 56.437 56.400 -0.095 0.000 0.935 230 E CB 0.266 29.909 29.700 -0.095 0.000 0.917 230 E HN 0.721 nan 8.360 nan 0.000 0.491 231 L N 0.241 121.432 121.223 -0.053 0.000 2.327 231 L HA 0.763 5.104 4.340 0.001 0.000 0.258 231 L C -0.907 176.047 176.870 0.141 0.000 1.024 231 L CA -1.155 53.699 54.840 0.024 0.000 0.825 231 L CB 2.181 44.222 42.059 -0.031 0.000 1.386 231 L HN -0.069 nan 8.230 nan 0.000 0.417 232 A N 1.588 124.562 122.820 0.257 0.000 2.449 232 A HA 0.879 5.200 4.320 0.001 0.000 0.302 232 A C -1.228 176.515 177.584 0.264 0.000 1.048 232 A CA -0.384 51.783 52.037 0.217 0.000 0.708 232 A CB 1.540 20.631 19.000 0.152 0.000 1.274 232 A HN 0.599 nan 8.150 nan 0.000 0.410 233 I N 3.333 124.035 120.570 0.221 0.000 2.439 233 I HA 0.334 4.504 4.170 0.001 0.000 0.285 233 I C -0.964 175.243 176.117 0.150 0.000 1.021 233 I CA -0.543 60.886 61.300 0.216 0.000 1.091 233 I CB 1.562 39.708 38.000 0.244 0.000 1.242 233 I HN 0.410 nan 8.210 nan 0.000 0.439 234 I N 5.208 125.893 120.570 0.191 0.000 2.392 234 I HA 0.504 4.674 4.170 0.001 0.000 0.295 234 I C 0.405 176.596 176.117 0.123 0.000 0.985 234 I CA -0.069 61.330 61.300 0.165 0.000 1.221 234 I CB 1.596 39.817 38.000 0.369 0.000 1.366 234 I HN 0.664 nan 8.210 nan 0.000 0.467 235 S N 2.029 117.794 115.700 0.109 0.000 2.671 235 S HA 0.810 5.281 4.470 0.001 0.000 0.277 235 S C 0.221 174.882 174.600 0.103 0.000 1.165 235 S CA -0.062 58.189 58.200 0.085 0.000 0.822 235 S CB 1.940 65.183 63.200 0.073 0.000 1.150 235 S HN 1.301 nan 8.310 nan 0.000 0.479 236 G N -0.197 108.618 108.800 0.025 0.000 2.176 236 G HA2 -0.195 3.765 3.960 0.001 0.000 0.232 236 G HA3 -0.195 3.765 3.960 0.001 0.000 0.232 236 G C 0.452 175.225 174.900 -0.212 0.000 0.986 236 G CA 0.216 45.257 45.100 -0.099 0.000 0.643 236 G HN 0.838 nan 8.290 nan 0.000 0.522 237 L N 0.355 121.487 121.223 -0.152 0.000 2.270 237 L HA 0.104 4.445 4.340 0.001 0.000 0.210 237 L C 2.585 179.353 176.870 -0.170 0.000 1.104 237 L CA 1.491 56.238 54.840 -0.156 0.000 0.804 237 L CB -0.616 41.370 42.059 -0.122 0.000 0.937 237 L HN 0.566 nan 8.230 nan 0.000 0.450 238 H N -0.523 118.511 119.070 -0.060 0.000 2.457 238 H HA -0.069 4.488 4.556 0.001 0.000 0.297 238 H C -0.869 174.409 175.328 -0.084 0.000 1.092 238 H CA 0.925 56.933 56.048 -0.067 0.000 1.309 238 H CB -2.023 27.718 29.762 -0.036 0.000 1.382 238 H HN 0.262 nan 8.280 nan 0.000 0.535 239 P HA 0.021 nan 4.420 nan 0.000 0.240 239 P C 0.126 177.377 177.300 -0.081 0.000 1.190 239 P CA 0.207 63.256 63.100 -0.086 0.000 0.781 239 P CB 0.303 31.921 31.700 -0.137 0.000 0.931 240 L N 1.238 122.403 121.223 -0.097 0.000 2.525 240 L HA 0.051 4.391 4.340 0.001 0.000 0.278 240 L C 1.397 178.233 176.870 -0.057 0.000 1.218 240 L CA 0.410 55.213 54.840 -0.061 0.000 0.878 240 L CB -0.047 41.986 42.059 -0.044 0.000 1.127 240 L HN 0.096 nan 8.230 nan 0.000 0.492 241 T N -0.958 113.575 114.554 -0.034 0.000 2.937 241 T HA 0.251 4.602 4.350 0.001 0.000 0.283 241 T C 0.641 175.310 174.700 -0.051 0.000 1.012 241 T CA -0.802 61.266 62.100 -0.052 0.000 0.997 241 T CB 1.304 70.153 68.868 -0.031 0.000 1.136 241 T HN 0.589 nan 8.240 nan 0.000 0.551 242 Q N -0.217 119.528 119.800 -0.092 0.000 2.291 242 Q HA -0.078 4.263 4.340 0.001 0.000 0.206 242 Q C 2.044 178.139 176.000 0.158 0.000 0.976 242 Q CA 1.441 57.185 55.803 -0.098 0.000 0.875 242 Q CB -0.077 28.607 28.738 -0.091 0.000 0.927 242 Q HN 0.752 nan 8.270 nan 0.000 0.450 243 E N 0.697 120.947 120.200 0.083 0.000 2.158 243 E HA -0.112 4.239 4.350 0.001 0.000 0.191 243 E C 1.061 177.701 176.600 0.066 0.000 0.982 243 E CA 1.143 57.584 56.400 0.068 0.000 0.823 243 E CB 0.108 29.821 29.700 0.021 0.000 0.766 243 E HN 0.469 nan 8.360 nan 0.000 0.468 244 N N -0.452 118.291 118.700 0.073 0.000 2.184 244 N HA -0.063 4.678 4.740 0.001 0.000 0.206 244 N C 1.128 176.650 175.510 0.020 0.000 1.151 244 N CA 0.223 53.286 53.050 0.021 0.000 0.878 244 N CB -0.518 37.966 38.487 -0.005 0.000 1.014 244 N HN 0.319 nan 8.380 nan 0.000 0.512 245 H N -1.882 117.147 119.070 -0.069 0.000 2.495 245 H HA 0.293 4.849 4.556 0.001 0.000 0.287 245 H C 1.880 177.156 175.328 -0.086 0.000 1.033 245 H CA 0.831 56.830 56.048 -0.082 0.000 1.307 245 H CB -0.291 29.429 29.762 -0.070 0.000 1.401 245 H HN 0.115 nan 8.280 nan 0.000 0.555 246 G N 1.501 109.914 108.800 -0.645 0.000 2.679 246 G HA2 -0.423 3.537 3.960 0.001 0.000 0.217 246 G HA3 -0.423 3.537 3.960 0.001 0.000 0.217 246 G C 1.678 176.398 174.900 -0.300 0.000 1.267 246 G CA 1.283 46.058 45.100 -0.542 0.000 0.799 246 G HN 0.339 nan 8.290 nan 0.000 0.606 247 K N 1.277 121.549 120.400 -0.214 0.000 2.032 247 K HA -0.035 4.285 4.320 0.001 0.000 0.209 247 K C 0.519 176.996 176.600 -0.205 0.000 1.048 247 K CA 1.629 57.809 56.287 -0.179 0.000 0.927 247 K CB -0.976 31.442 32.500 -0.137 0.000 0.712 247 K HN 0.324 nan 8.250 nan 0.000 0.441 248 P HA -0.184 nan 4.420 nan 0.000 0.215 248 P C 1.296 178.429 177.300 -0.278 0.000 1.157 248 P CA 1.253 64.196 63.100 -0.262 0.000 0.868 248 P CB -0.063 31.498 31.700 -0.230 0.000 0.788 249 I N 0.733 121.181 120.570 -0.204 0.000 2.286 249 I HA -0.197 3.973 4.170 0.001 0.000 0.248 249 I C 2.595 178.597 176.117 -0.191 0.000 1.115 249 I CA 1.433 62.637 61.300 -0.161 0.000 1.392 249 I CB -1.401 36.555 38.000 -0.073 0.000 1.065 249 I HN 0.101 nan 8.210 nan 0.000 0.418 250 K N 1.189 121.466 120.400 -0.204 0.000 2.057 250 K HA -0.165 4.156 4.320 0.001 0.000 0.207 250 K C 2.242 178.682 176.600 -0.267 0.000 1.049 250 K CA 1.194 57.359 56.287 -0.203 0.000 0.931 250 K CB -0.029 32.364 32.500 -0.178 0.000 0.714 250 K HN 0.253 nan 8.250 nan 0.000 0.440 251 L N 0.632 121.658 121.223 -0.329 0.000 2.027 251 L HA -0.169 4.171 4.340 0.001 0.000 0.206 251 L C 2.448 178.917 176.870 -0.668 0.000 1.074 251 L CA 0.861 55.406 54.840 -0.492 0.000 0.745 251 L CB -0.405 41.364 42.059 -0.483 0.000 0.898 251 L HN 0.022 nan 8.230 nan 0.000 0.433 252 V N -0.095 119.528 119.914 -0.485 0.000 2.392 252 V HA -0.309 3.812 4.120 0.001 0.000 0.249 252 V C 2.652 178.586 176.094 -0.267 0.000 1.059 252 V CA 1.895 64.000 62.300 -0.324 0.000 1.051 252 V CB -0.709 31.010 31.823 -0.173 0.000 0.658 252 V HN 0.445 nan 8.190 nan 0.000 0.455 253 R N -0.008 120.334 120.500 -0.263 0.000 2.096 253 R HA -0.191 4.150 4.340 0.001 0.000 0.235 253 R C 2.290 178.418 176.300 -0.286 0.000 1.127 253 R CA 1.837 57.771 56.100 -0.277 0.000 0.968 253 R CB -0.157 29.984 30.300 -0.265 0.000 0.861 253 R HN 0.621 nan 8.270 nan 0.000 0.440 254 E N -1.006 119.020 120.200 -0.290 0.000 2.077 254 E HA -0.193 4.158 4.350 0.001 0.000 0.193 254 E C 1.926 178.436 176.600 -0.149 0.000 0.989 254 E CA 1.185 57.455 56.400 -0.217 0.000 0.800 254 E CB -0.034 29.529 29.700 -0.229 0.000 0.746 254 E HN 0.473 nan 8.360 nan 0.000 0.452 255 H N 0.347 119.192 119.070 -0.375 0.000 2.357 255 H HA -0.040 4.517 4.556 0.001 0.000 0.301 255 H C 2.216 177.398 175.328 -0.243 0.000 1.082 255 H CA 0.818 56.483 56.048 -0.638 0.000 1.342 255 H CB -0.385 28.735 29.762 -1.069 0.000 1.389 255 H HN 0.128 nan 8.280 nan 0.000 0.511 256 L N 0.502 121.663 121.223 -0.105 0.000 2.012 256 L HA -0.211 4.130 4.340 0.001 0.000 0.210 256 L C 2.444 179.289 176.870 -0.042 0.000 1.073 256 L CA 1.431 56.194 54.840 -0.128 0.000 0.748 256 L CB -0.330 41.582 42.059 -0.245 0.000 0.891 256 L HN 0.211 nan 8.230 nan 0.000 0.431 257 K N 0.170 120.532 120.400 -0.063 0.000 2.032 257 K HA -0.183 4.138 4.320 0.001 0.000 0.209 257 K C 2.051 178.677 176.600 0.043 0.000 1.048 257 K CA 1.450 57.731 56.287 -0.010 0.000 0.927 257 K CB -0.264 32.206 32.500 -0.050 0.000 0.712 257 K HN 0.253 nan 8.250 nan 0.000 0.441 258 I N 1.199 121.817 120.570 0.081 0.000 2.179 258 I HA -0.304 3.867 4.170 0.001 0.000 0.242 258 I C 2.275 178.469 176.117 0.129 0.000 1.088 258 I CA 1.222 62.605 61.300 0.139 0.000 1.357 258 I CB -0.288 37.882 38.000 0.283 0.000 1.051 258 I HN 0.146 nan 8.210 nan 0.000 0.409 259 L N 0.441 121.765 121.223 0.168 0.000 2.012 259 L HA -0.283 4.058 4.340 0.001 0.000 0.210 259 L C 2.485 179.384 176.870 0.048 0.000 1.073 259 L CA 1.666 56.571 54.840 0.109 0.000 0.748 259 L CB -0.844 41.282 42.059 0.112 0.000 0.891 259 L HN 0.443 nan 8.230 nan 0.000 0.431 260 N N -0.010 118.721 118.700 0.051 0.000 2.166 260 N HA -0.209 4.532 4.740 0.001 0.000 0.186 260 N C 1.245 176.780 175.510 0.042 0.000 1.019 260 N CA 1.489 54.571 53.050 0.053 0.000 0.856 260 N CB 0.032 38.566 38.487 0.078 0.000 0.993 260 N HN 0.310 nan 8.380 nan 0.000 0.426 261 D N 0.682 121.106 120.400 0.041 0.000 2.264 261 D HA -0.048 4.592 4.640 0.001 0.000 0.208 261 D C 1.676 177.983 176.300 0.011 0.000 0.966 261 D CA 0.449 54.467 54.000 0.029 0.000 0.864 261 D CB 0.059 40.877 40.800 0.030 0.000 0.933 261 D HN 0.389 nan 8.370 nan 0.000 0.499 262 L N -0.815 120.410 121.223 0.003 0.000 2.567 262 L HA 0.192 4.533 4.340 0.001 0.000 0.225 262 L C 1.458 178.308 176.870 -0.033 0.000 1.119 262 L CA 0.326 55.153 54.840 -0.022 0.000 0.871 262 L CB 0.147 42.182 42.059 -0.039 0.000 1.036 262 L HN 0.077 nan 8.230 nan 0.000 0.459 263 G N 0.988 109.773 108.800 -0.025 0.000 2.143 263 G HA2 -0.275 3.685 3.960 0.001 0.000 0.249 263 G HA3 -0.275 3.685 3.960 0.001 0.000 0.249 263 G C 0.194 175.042 174.900 -0.088 0.000 0.981 263 G CA -0.257 44.816 45.100 -0.046 0.000 0.665 263 G HN 0.281 nan 8.290 nan 0.000 0.528 264 I N 1.557 122.086 120.570 -0.068 0.000 2.312 264 I HA 0.274 4.444 4.170 0.001 0.000 0.291 264 I C 1.062 177.137 176.117 -0.071 0.000 1.031 264 I CA -0.635 60.615 61.300 -0.083 0.000 1.293 264 I CB 0.647 38.618 38.000 -0.048 0.000 1.403 264 I HN 0.037 nan 8.210 nan 0.000 0.484 265 R N 5.230 125.635 120.500 -0.159 0.000 2.347 265 R HA 0.545 4.885 4.340 0.001 0.000 0.304 265 R C -0.191 176.210 176.300 0.169 0.000 1.072 265 R CA -0.343 55.694 56.100 -0.105 0.000 0.980 265 R CB 0.884 30.859 30.300 -0.541 0.000 0.986 265 R HN 0.684 nan 8.270 nan 0.000 0.448 266 A N 2.634 125.563 122.820 0.180 0.000 2.317 266 A HA 0.363 4.684 4.320 0.001 0.000 0.327 266 A C -1.130 176.599 177.584 0.241 0.000 1.178 266 A CA -0.592 51.533 52.037 0.147 0.000 0.817 266 A CB 0.904 19.841 19.000 -0.106 0.000 1.189 266 A HN 0.854 nan 8.150 nan 0.000 0.489 267 H N 0.974 120.017 119.070 -0.045 0.000 2.622 267 H HA 0.745 5.301 4.556 0.001 0.000 0.363 267 H C -1.527 173.814 175.328 0.022 0.000 1.151 267 H CA -0.753 55.153 56.048 -0.236 0.000 1.184 267 H CB 1.521 30.567 29.762 -1.193 0.000 1.643 267 H HN 0.688 nan 8.280 nan 0.000 0.531 268 L N 3.175 123.860 121.223 -0.897 0.000 2.438 268 L HA 0.389 4.730 4.340 0.001 0.000 0.270 268 L C -1.298 175.100 176.870 -0.787 0.000 0.972 268 L CA -0.721 53.656 54.840 -0.772 0.000 0.831 268 L CB 1.876 43.261 42.059 -1.124 0.000 1.273 268 L HN 0.771 nan 8.230 nan 0.000 0.405 269 E N 4.139 124.103 120.200 -0.393 0.000 2.089 269 E HA 0.159 4.510 4.350 0.001 0.000 0.284 269 E C -1.053 175.511 176.600 -0.061 0.000 1.023 269 E CA 0.031 56.347 56.400 -0.138 0.000 0.819 269 E CB 0.372 30.084 29.700 0.020 0.000 1.076 269 E HN 0.518 nan 8.360 nan 0.000 0.396 270 F N 4.478 124.324 119.950 -0.174 0.000 2.677 270 F HA 0.246 4.774 4.527 0.001 0.000 0.358 270 F C 0.444 176.209 175.800 -0.059 0.000 1.266 270 F CA -0.693 57.229 58.000 -0.130 0.000 1.262 270 F CB -0.182 38.737 39.000 -0.135 0.000 1.684 270 F HN 0.588 nan 8.300 nan 0.000 0.671 271 A N 3.938 126.910 122.820 0.253 0.000 2.498 271 A HA -0.001 4.320 4.320 0.001 0.000 0.239 271 A C -0.210 177.513 177.584 0.231 0.000 1.068 271 A CA -0.470 51.659 52.037 0.153 0.000 0.766 271 A CB -0.060 18.948 19.000 0.013 0.000 1.003 271 A HN 0.617 nan 8.150 nan 0.000 0.497 272 F N 2.558 122.502 119.950 -0.010 0.000 2.579 272 F HA 0.118 4.645 4.527 0.001 0.000 0.397 272 F C 0.481 176.315 175.800 0.058 0.000 1.027 272 F CA 1.154 59.149 58.000 -0.009 0.000 1.217 272 F CB 0.134 39.098 39.000 -0.059 0.000 0.986 272 F HN 0.417 nan 8.300 nan 0.000 0.551 273 T N 9.621 123.888 114.554 -0.479 0.000 2.893 273 T HA 0.210 4.560 4.350 0.001 0.000 0.324 273 T C -1.507 172.730 174.700 -0.771 0.000 1.082 273 T CA -0.936 60.920 62.100 -0.407 0.000 0.983 273 T CB 1.320 70.175 68.868 -0.022 0.000 1.005 273 T HN 0.446 nan 8.240 nan 0.000 0.475 274 P HA -0.159 nan 4.420 nan 0.000 0.214 274 P C 0.455 177.601 177.300 -0.256 0.000 1.163 274 P CA 1.019 63.760 63.100 -0.599 0.000 0.889 274 P CB 0.071 31.596 31.700 -0.291 0.000 0.790 275 D N 0.476 120.763 120.400 -0.188 0.000 2.389 275 D HA -0.049 4.592 4.640 0.001 0.000 0.263 275 D C 1.049 177.279 176.300 -0.116 0.000 1.255 275 D CA 0.306 54.232 54.000 -0.125 0.000 0.914 275 D CB 0.552 41.278 40.800 -0.122 0.000 1.116 275 D HN 0.147 nan 8.370 nan 0.000 0.502 276 E N 2.050 122.202 120.200 -0.080 0.000 2.153 276 E HA -0.123 4.227 4.350 0.001 0.000 0.194 276 E C 1.919 178.482 176.600 -0.062 0.000 0.988 276 E CA 0.630 56.997 56.400 -0.054 0.000 0.811 276 E CB 0.412 30.096 29.700 -0.026 0.000 0.746 276 E HN 0.387 nan 8.360 nan 0.000 0.466 277 V N 0.450 120.306 119.914 -0.096 0.000 2.379 277 V HA -0.201 3.920 4.120 0.001 0.000 0.245 277 V C 2.237 178.231 176.094 -0.166 0.000 1.044 277 V CA 1.153 63.378 62.300 -0.125 0.000 1.036 277 V CB -0.146 31.575 31.823 -0.170 0.000 0.664 277 V HN 0.137 nan 8.190 nan 0.000 0.453 278 V N -0.008 119.778 119.914 -0.212 0.000 2.358 278 V HA -0.245 3.875 4.120 0.001 0.000 0.246 278 V C 2.539 178.602 176.094 -0.051 0.000 1.047 278 V CA 2.233 64.421 62.300 -0.187 0.000 1.035 278 V CB -0.816 30.905 31.823 -0.171 0.000 0.658 278 V HN 0.475 nan 8.190 nan 0.000 0.452 279 R N -0.239 120.251 120.500 -0.017 0.000 2.096 279 R HA -0.217 4.124 4.340 0.001 0.000 0.240 279 R C 2.308 178.689 176.300 0.135 0.000 1.139 279 R CA 2.029 58.189 56.100 0.100 0.000 0.952 279 R CB -0.406 29.919 30.300 0.040 0.000 0.854 279 R HN 0.437 nan 8.270 nan 0.000 0.436 280 L N 1.433 122.688 121.223 0.053 0.000 2.083 280 L HA -0.136 4.205 4.340 0.001 0.000 0.209 280 L C 2.162 179.072 176.870 0.067 0.000 1.083 280 L CA 1.962 56.836 54.840 0.057 0.000 0.752 280 L CB -0.568 41.504 42.059 0.021 0.000 0.899 280 L HN 0.268 nan 8.230 nan 0.000 0.433 281 E N -0.459 119.766 120.200 0.041 0.000 2.110 281 E HA -0.260 4.090 4.350 0.001 0.000 0.193 281 E C 2.316 178.949 176.600 0.056 0.000 0.988 281 E CA 1.486 57.918 56.400 0.053 0.000 0.804 281 E CB -0.254 29.480 29.700 0.058 0.000 0.745 281 E HN 0.667 nan 8.360 nan 0.000 0.458 282 I N -0.007 120.583 120.570 0.033 0.000 2.546 282 I HA -0.178 3.992 4.170 0.001 0.000 0.255 282 I C 1.919 178.024 176.117 -0.020 0.000 1.163 282 I CA 0.490 61.751 61.300 -0.064 0.000 1.457 282 I CB 0.144 37.983 38.000 -0.268 0.000 1.092 282 I HN 0.009 nan 8.210 nan 0.000 0.434 283 V N 1.704 121.715 119.914 0.161 0.000 2.295 283 V HA -0.298 3.822 4.120 0.001 0.000 0.246 283 V C 2.432 178.597 176.094 0.118 0.000 1.049 283 V CA 2.124 64.558 62.300 0.224 0.000 1.024 283 V CB -0.693 31.246 31.823 0.193 0.000 0.648 283 V HN 0.425 nan 8.190 nan 0.000 0.447 284 K N -0.517 119.940 120.400 0.096 0.000 2.217 284 K HA -0.096 4.225 4.320 0.001 0.000 0.202 284 K C 1.975 178.646 176.600 0.118 0.000 1.051 284 K CA 0.858 57.196 56.287 0.085 0.000 0.952 284 K CB -0.258 32.289 32.500 0.078 0.000 0.736 284 K HN 0.255 nan 8.250 nan 0.000 0.453 285 L N 1.459 122.767 121.223 0.141 0.000 2.265 285 L HA -0.096 4.244 4.340 0.001 0.000 0.215 285 L C 1.646 178.709 176.870 0.322 0.000 1.117 285 L CA 1.282 56.269 54.840 0.245 0.000 0.782 285 L CB -0.223 41.946 42.059 0.184 0.000 0.914 285 L HN 0.135 nan 8.230 nan 0.000 0.441 286 L N -0.872 120.461 121.223 0.184 0.000 2.261 286 L HA -0.237 4.104 4.340 0.001 0.000 0.216 286 L C 2.289 179.256 176.870 0.163 0.000 1.114 286 L CA 1.053 56.003 54.840 0.183 0.000 0.777 286 L CB -0.605 41.492 42.059 0.063 0.000 0.910 286 L HN 0.284 nan 8.230 nan 0.000 0.440 287 K N -0.650 119.769 120.400 0.031 0.000 2.360 287 K HA -0.154 4.167 4.320 0.001 0.000 0.201 287 K C 1.128 177.586 176.600 -0.237 0.000 1.046 287 K CA 1.088 57.292 56.287 -0.139 0.000 0.945 287 K CB -0.147 32.184 32.500 -0.281 0.000 0.750 287 K HN 0.513 nan 8.250 nan 0.000 0.464 288 H N -1.766 117.383 119.070 0.133 0.000 2.652 288 H HA 0.180 4.737 4.556 0.001 0.000 0.274 288 H C -0.461 174.875 175.328 0.013 0.000 1.021 288 H CA -0.382 55.701 56.048 0.059 0.000 1.187 288 H CB 0.271 30.031 29.762 -0.003 0.000 1.505 288 H HN -0.070 nan 8.280 nan 0.000 0.530 289 F N -0.718 119.299 119.950 0.112 0.000 2.425 289 F HA 0.122 4.650 4.527 0.001 0.000 0.331 289 F C 0.842 176.716 175.800 0.123 0.000 1.085 289 F CA -0.808 57.253 58.000 0.102 0.000 1.028 289 F CB 1.030 40.047 39.000 0.028 0.000 1.177 289 F HN 0.019 nan 8.300 nan 0.000 0.487 290 Y N 0.862 121.312 120.300 0.250 0.000 2.347 290 Y HA 0.147 4.697 4.550 0.001 0.000 0.294 290 Y C 0.931 176.991 175.900 0.268 0.000 1.117 290 Y CA 0.964 59.194 58.100 0.217 0.000 1.184 290 Y CB 0.271 38.836 38.460 0.174 0.000 1.047 290 Y HN 0.417 nan 8.280 nan 0.000 0.546 291 S N -0.173 115.756 115.700 0.383 0.000 2.548 291 S HA 0.683 5.154 4.470 0.001 0.000 0.286 291 S C -1.848 172.812 174.600 0.100 0.000 1.098 291 S CA -0.537 57.847 58.200 0.307 0.000 0.930 291 S CB 1.440 64.931 63.200 0.485 0.000 1.070 291 S HN 0.077 nan 8.310 nan 0.000 0.480 292 V N 2.869 122.833 119.914 0.084 0.000 2.888 292 V HA 0.912 5.032 4.120 0.001 0.000 0.309 292 V C -0.019 176.116 176.094 0.068 0.000 1.114 292 V CA 0.175 62.405 62.300 -0.117 0.000 0.940 292 V CB 1.738 33.515 31.823 -0.078 0.000 1.021 292 V HN 1.130 nan 8.190 nan 0.000 0.426 293 G N 5.172 113.964 108.800 -0.013 0.000 2.524 293 G HA2 0.830 4.791 3.960 0.001 0.000 0.310 293 G HA3 0.830 4.791 3.960 0.001 0.000 0.310 293 G C -1.752 173.143 174.900 -0.010 0.000 1.279 293 G CA -0.558 44.606 45.100 0.107 0.000 0.974 293 G HN 1.289 nan 8.290 nan 0.000 0.484 294 L N -1.118 119.979 121.223 -0.210 0.000 2.866 294 L HA 0.561 4.902 4.340 0.001 0.000 0.262 294 L C -0.703 175.671 176.870 -0.826 0.000 0.986 294 L CA -1.542 53.094 54.840 -0.340 0.000 0.925 294 L CB 0.853 42.850 42.059 -0.103 0.000 1.484 294 L HN 0.648 nan 8.230 nan 0.000 0.414 295 N N -0.620 117.663 118.700 -0.695 0.000 2.593 295 N HA 0.487 5.228 4.740 0.001 0.000 0.304 295 N C 0.416 175.766 175.510 -0.267 0.000 1.296 295 N CA -0.188 52.393 53.050 -0.782 0.000 0.950 295 N CB 0.265 38.437 38.487 -0.526 0.000 1.127 295 N HN 0.716 nan 8.380 nan 0.000 0.587 296 E N -0.513 119.604 120.200 -0.139 0.000 2.077 296 E HA -0.089 4.262 4.350 0.001 0.000 0.193 296 E C 1.668 178.295 176.600 0.045 0.000 0.989 296 E CA 1.099 57.599 56.400 0.168 0.000 0.800 296 E CB -0.796 29.007 29.700 0.172 0.000 0.746 296 E HN 0.343 nan 8.360 nan 0.000 0.452 297 V N 1.542 121.434 119.914 -0.037 0.000 2.295 297 V HA -0.262 3.859 4.120 0.001 0.000 0.246 297 V C 2.068 178.113 176.094 -0.082 0.000 1.049 297 V CA 2.232 64.487 62.300 -0.074 0.000 1.024 297 V CB -0.611 31.140 31.823 -0.119 0.000 0.648 297 V HN 0.260 nan 8.190 nan 0.000 0.447 298 E N -0.093 120.054 120.200 -0.088 0.000 2.106 298 E HA -0.156 4.195 4.350 0.001 0.000 0.192 298 E C 2.228 178.721 176.600 -0.179 0.000 0.984 298 E CA 0.977 57.312 56.400 -0.109 0.000 0.806 298 E CB -0.124 29.513 29.700 -0.105 0.000 0.750 298 E HN 0.485 nan 8.360 nan 0.000 0.458 299 L N 0.654 121.822 121.223 -0.092 0.000 2.027 299 L HA -0.128 4.213 4.340 0.001 0.000 0.206 299 L C 2.428 179.243 176.870 -0.091 0.000 1.074 299 L CA 1.166 55.958 54.840 -0.080 0.000 0.745 299 L CB -0.312 41.773 42.059 0.044 0.000 0.898 299 L HN 0.139 nan 8.230 nan 0.000 0.433 300 A N -0.974 121.815 122.820 -0.052 0.000 1.908 300 A HA -0.263 4.058 4.320 0.001 0.000 0.218 300 A C 2.480 180.030 177.584 -0.056 0.000 1.181 300 A CA 2.043 54.052 52.037 -0.046 0.000 0.627 300 A CB -0.886 18.097 19.000 -0.028 0.000 0.818 300 A HN 0.522 nan 8.150 nan 0.000 0.445 301 S N -0.710 114.954 115.700 -0.060 0.000 2.359 301 S HA -0.143 4.327 4.470 0.001 0.000 0.224 301 S C 1.918 176.462 174.600 -0.093 0.000 1.035 301 S CA 1.799 59.985 58.200 -0.024 0.000 1.018 301 S CB -0.512 62.734 63.200 0.076 0.000 0.876 301 S HN 0.303 nan 8.310 nan 0.000 0.448 302 V N 1.179 120.965 119.914 -0.213 0.000 2.307 302 V HA -0.077 4.043 4.120 0.001 0.000 0.245 302 V C 2.459 178.477 176.094 -0.126 0.000 1.045 302 V CA 1.725 63.871 62.300 -0.257 0.000 1.024 302 V CB -0.725 30.834 31.823 -0.439 0.000 0.651 302 V HN 0.521 nan 8.190 nan 0.000 0.449 303 V N -0.552 119.300 119.914 -0.103 0.000 2.407 303 V HA -0.239 3.882 4.120 0.001 0.000 0.248 303 V C 2.650 178.718 176.094 -0.043 0.000 1.055 303 V CA 2.656 64.917 62.300 -0.065 0.000 1.049 303 V CB 0.060 31.847 31.823 -0.061 0.000 0.662 303 V HN 0.645 nan 8.190 nan 0.000 0.455 304 S N -1.027 114.649 115.700 -0.039 0.000 2.368 304 S HA -0.164 4.306 4.470 0.001 0.000 0.225 304 S C 1.965 176.556 174.600 -0.015 0.000 1.030 304 S CA 1.982 60.170 58.200 -0.021 0.000 0.999 304 S CB -0.272 62.922 63.200 -0.011 0.000 0.844 304 S HN 0.482 nan 8.310 nan 0.000 0.459 305 V N 1.337 121.239 119.914 -0.020 0.000 2.970 305 V HA 0.109 4.230 4.120 0.001 0.000 0.260 305 V C 1.836 177.925 176.094 -0.008 0.000 1.100 305 V CA 1.466 63.759 62.300 -0.011 0.000 1.122 305 V CB -0.459 31.357 31.823 -0.012 0.000 0.721 305 V HN 0.577 nan 8.190 nan 0.000 0.483 306 M N -0.788 118.803 119.600 -0.015 0.000 2.561 306 M HA 0.252 4.732 4.480 0.001 0.000 0.238 306 M C 1.538 177.834 176.300 -0.007 0.000 1.131 306 M CA 0.922 56.218 55.300 -0.008 0.000 1.046 306 M CB 0.452 33.044 32.600 -0.013 0.000 1.532 306 M HN 0.471 nan 8.290 nan 0.000 0.497 307 G N 0.167 108.962 108.800 -0.008 0.000 2.194 307 G HA2 -0.172 3.789 3.960 0.001 0.000 0.236 307 G HA3 -0.172 3.789 3.960 0.001 0.000 0.236 307 G C 0.012 174.907 174.900 -0.008 0.000 0.987 307 G CA -0.377 44.719 45.100 -0.006 0.000 0.635 307 G HN 0.450 nan 8.290 nan 0.000 0.520 308 E N 0.784 120.976 120.200 -0.013 0.000 2.110 308 E HA 0.265 4.616 4.350 0.001 0.000 0.300 308 E C 1.421 178.012 176.600 -0.015 0.000 1.278 308 E CA -0.117 56.274 56.400 -0.015 0.000 1.365 308 E CB 1.078 30.765 29.700 -0.021 0.000 1.283 308 E HN 0.456 nan 8.360 nan 0.000 0.490 309 K N 2.182 122.575 120.400 -0.010 0.000 2.097 309 K HA -0.189 4.131 4.320 0.001 0.000 0.206 309 K C 1.833 178.428 176.600 -0.009 0.000 1.049 309 K CA 1.337 57.619 56.287 -0.008 0.000 0.933 309 K CB 0.225 32.723 32.500 -0.004 0.000 0.717 309 K HN 0.228 nan 8.250 nan 0.000 0.442 310 E N 1.027 121.221 120.200 -0.009 0.000 2.031 310 E HA -0.244 4.107 4.350 0.001 0.000 0.193 310 E C 2.108 178.701 176.600 -0.011 0.000 0.994 310 E CA 1.424 57.819 56.400 -0.008 0.000 0.800 310 E CB -0.897 28.798 29.700 -0.008 0.000 0.752 310 E HN 0.388 nan 8.360 nan 0.000 0.447 311 L N 1.091 122.305 121.223 -0.015 0.000 1.989 311 L HA -0.196 4.145 4.340 0.001 0.000 0.211 311 L C 2.951 179.809 176.870 -0.021 0.000 1.071 311 L CA 1.494 56.322 54.840 -0.021 0.000 0.749 311 L CB -0.736 41.306 42.059 -0.028 0.000 0.890 311 L HN 0.243 nan 8.230 nan 0.000 0.431 312 A N 0.090 122.897 122.820 -0.023 0.000 1.894 312 A HA -0.369 3.952 4.320 0.001 0.000 0.220 312 A C 2.129 179.705 177.584 -0.014 0.000 1.237 312 A CA 2.510 54.533 52.037 -0.022 0.000 0.660 312 A CB -0.790 18.198 19.000 -0.021 0.000 0.835 312 A HN 0.487 nan 8.150 nan 0.000 0.461 313 E N -0.421 119.774 120.200 -0.009 0.000 2.077 313 E HA -0.183 4.168 4.350 0.001 0.000 0.193 313 E C 2.127 178.727 176.600 0.001 0.000 0.989 313 E CA 1.645 58.042 56.400 -0.004 0.000 0.800 313 E CB -0.259 29.439 29.700 -0.003 0.000 0.746 313 E HN 0.556 nan 8.360 nan 0.000 0.452 314 R N -0.719 119.780 120.500 -0.001 0.000 2.237 314 R HA -0.002 4.338 4.340 0.001 0.000 0.219 314 R C 1.604 177.910 176.300 0.010 0.000 1.080 314 R CA 0.797 56.899 56.100 0.003 0.000 0.995 314 R CB -0.130 30.168 30.300 -0.002 0.000 0.875 314 R HN 0.214 nan 8.270 nan 0.000 0.462 315 I N 0.229 120.802 120.570 0.004 0.000 2.761 315 I HA -0.127 4.044 4.170 0.001 0.000 0.261 315 I C 1.669 177.814 176.117 0.047 0.000 1.198 315 I CA 0.984 62.291 61.300 0.011 0.000 1.482 315 I CB 0.239 38.229 38.000 -0.017 0.000 1.100 315 I HN 0.238 nan 8.210 nan 0.000 0.445 316 I N -4.724 115.866 120.570 0.034 0.000 4.082 316 I HA 0.244 4.415 4.170 0.001 0.000 0.337 316 I C 1.853 177.992 176.117 0.036 0.000 1.352 316 I CA 0.134 61.460 61.300 0.043 0.000 1.097 316 I CB -0.019 37.993 38.000 0.019 0.000 1.048 316 I HN -0.195 nan 8.210 nan 0.000 0.393 317 S N 1.420 117.138 115.700 0.029 0.000 2.338 317 S HA 0.027 4.497 4.470 0.001 0.000 0.218 317 S C 0.991 175.610 174.600 0.032 0.000 1.032 317 S CA 1.120 59.334 58.200 0.023 0.000 0.999 317 S CB -0.117 63.093 63.200 0.017 0.000 0.905 317 S HN 0.356 nan 8.310 nan 0.000 0.439 318 K N 1.994 122.421 120.400 0.045 0.000 2.090 318 K HA 0.383 4.703 4.320 0.001 0.000 0.250 318 K C -0.609 176.037 176.600 0.077 0.000 1.004 318 K CA -0.236 56.083 56.287 0.054 0.000 0.919 318 K CB 0.383 32.917 32.500 0.057 0.000 1.045 318 K HN 0.118 nan 8.250 nan 0.000 0.471 319 D N 1.923 122.367 120.400 0.072 0.000 2.736 319 D HA 0.254 4.895 4.640 0.001 0.000 0.243 319 D C -2.199 174.158 176.300 0.095 0.000 1.304 319 D CA -1.332 52.720 54.000 0.086 0.000 0.934 319 D CB 1.491 42.311 40.800 0.034 0.000 1.382 319 D HN 0.260 nan 8.370 nan 0.000 0.571 320 P HA 0.250 nan 4.420 nan 0.000 0.271 320 P C -0.430 177.032 177.300 0.270 0.000 1.233 320 P CA -0.521 62.728 63.100 0.248 0.000 0.789 320 P CB 0.435 32.356 31.700 0.369 0.000 0.951 321 A N 1.680 124.691 122.820 0.318 0.000 2.573 321 A HA -0.045 4.276 4.320 0.001 0.000 0.250 321 A C 0.693 178.458 177.584 0.301 0.000 1.049 321 A CA 0.052 52.265 52.037 0.293 0.000 0.767 321 A CB -0.780 18.434 19.000 0.356 0.000 0.965 321 A HN 0.613 nan 8.150 nan 0.000 0.514 322 D N 4.812 125.311 120.400 0.165 0.000 2.536 322 D HA -0.033 4.608 4.640 0.001 0.000 0.260 322 D C -0.708 175.648 176.300 0.094 0.000 1.270 322 D CA -1.094 52.968 54.000 0.103 0.000 0.934 322 D CB 0.728 41.560 40.800 0.053 0.000 1.129 322 D HN 0.332 nan 8.370 nan 0.000 0.533 323 P HA -0.201 nan 4.420 nan 0.000 0.215 323 P C 1.697 179.002 177.300 0.008 0.000 1.153 323 P CA 0.881 63.995 63.100 0.023 0.000 0.853 323 P CB 0.294 31.918 31.700 -0.127 0.000 0.788 324 I N 0.786 121.365 120.570 0.016 0.000 2.226 324 I HA -0.187 3.983 4.170 0.001 0.000 0.245 324 I C 2.833 178.952 176.117 0.003 0.000 1.100 324 I CA 1.680 62.998 61.300 0.030 0.000 1.374 324 I CB -1.532 36.476 38.000 0.014 0.000 1.057 324 I HN -0.078 nan 8.210 nan 0.000 0.413 325 A N 0.166 122.980 122.820 -0.010 0.000 1.877 325 A HA -0.155 4.166 4.320 0.001 0.000 0.216 325 A C 2.494 180.032 177.584 -0.076 0.000 1.186 325 A CA 2.036 54.055 52.037 -0.029 0.000 0.620 325 A CB -1.184 17.807 19.000 -0.015 0.000 0.822 325 A HN 0.227 nan 8.150 nan 0.000 0.443 326 V N 0.300 120.139 119.914 -0.124 0.000 2.287 326 V HA -0.308 3.813 4.120 0.001 0.000 0.248 326 V C 2.447 178.388 176.094 -0.255 0.000 1.053 326 V CA 2.222 64.339 62.300 -0.306 0.000 1.027 326 V CB -0.691 30.793 31.823 -0.565 0.000 0.646 326 V HN 0.583 nan 8.190 nan 0.000 0.447 327 I N -0.255 120.229 120.570 -0.144 0.000 2.226 327 I HA -0.247 3.923 4.170 0.001 0.000 0.245 327 I C 2.543 178.624 176.117 -0.059 0.000 1.100 327 I CA 1.650 62.900 61.300 -0.084 0.000 1.374 327 I CB -0.451 37.554 38.000 0.008 0.000 1.057 327 I HN 0.421 nan 8.210 nan 0.000 0.413 328 E N 0.761 120.938 120.200 -0.038 0.000 2.077 328 E HA -0.168 4.182 4.350 0.001 0.000 0.193 328 E C 2.318 178.884 176.600 -0.057 0.000 0.989 328 E CA 1.233 57.614 56.400 -0.031 0.000 0.800 328 E CB -0.365 29.322 29.700 -0.022 0.000 0.746 328 E HN 0.606 nan 8.360 nan 0.000 0.452 329 G N 1.436 110.187 108.800 -0.082 0.000 2.422 329 G HA2 -0.215 3.746 3.960 0.001 0.000 0.218 329 G HA3 -0.215 3.746 3.960 0.001 0.000 0.218 329 G C 1.605 176.448 174.900 -0.095 0.000 1.146 329 G CA 0.388 45.435 45.100 -0.089 0.000 0.769 329 G HN 0.072 nan 8.290 nan 0.000 0.547 330 L N -0.144 121.009 121.223 -0.118 0.000 2.093 330 L HA 0.039 4.379 4.340 0.001 0.000 0.208 330 L C 2.848 179.648 176.870 -0.118 0.000 1.085 330 L CA 0.475 55.249 54.840 -0.110 0.000 0.755 330 L CB -0.392 41.596 42.059 -0.118 0.000 0.904 330 L HN 0.174 nan 8.230 nan 0.000 0.435 331 L N -0.084 121.075 121.223 -0.108 0.000 2.141 331 L HA -0.195 4.145 4.340 0.001 0.000 0.209 331 L C 2.639 179.459 176.870 -0.083 0.000 1.094 331 L CA 0.872 55.645 54.840 -0.111 0.000 0.763 331 L CB -0.361 41.660 42.059 -0.063 0.000 0.908 331 L HN 0.199 nan 8.230 nan 0.000 0.437 332 K N 0.484 120.847 120.400 -0.062 0.000 2.103 332 K HA -0.151 4.169 4.320 0.001 0.000 0.204 332 K C 1.978 178.553 176.600 -0.041 0.000 1.052 332 K CA 1.193 57.454 56.287 -0.043 0.000 0.945 332 K CB -0.372 32.106 32.500 -0.038 0.000 0.722 332 K HN 0.045 nan 8.250 nan 0.000 0.443 333 L N 1.825 123.017 121.223 -0.052 0.000 2.017 333 L HA -0.118 4.222 4.340 0.001 0.000 0.208 333 L C 2.110 178.958 176.870 -0.035 0.000 1.073 333 L CA 2.011 56.830 54.840 -0.034 0.000 0.745 333 L CB -0.915 41.124 42.059 -0.033 0.000 0.894 333 L HN 0.467 nan 8.230 nan 0.000 0.432 334 I N -2.304 118.215 120.570 -0.085 0.000 2.315 334 I HA -0.278 3.892 4.170 0.001 0.000 0.248 334 I C 2.495 178.593 176.117 -0.033 0.000 1.117 334 I CA 1.510 62.752 61.300 -0.096 0.000 1.404 334 I CB -0.638 37.172 38.000 -0.316 0.000 1.071 334 I HN 0.186 nan 8.210 nan 0.000 0.419 335 K N 1.229 121.607 120.400 -0.037 0.000 2.097 335 K HA -0.233 4.087 4.320 0.001 0.000 0.206 335 K C 2.165 178.769 176.600 0.007 0.000 1.049 335 K CA 1.946 58.230 56.287 -0.005 0.000 0.933 335 K CB -0.066 32.428 32.500 -0.010 0.000 0.717 335 K HN 0.560 nan 8.250 nan 0.000 0.442 336 E N -0.815 119.387 120.200 0.004 0.000 2.400 336 E HA -0.062 4.289 4.350 0.001 0.000 0.195 336 E C 1.092 177.701 176.600 0.016 0.000 1.012 336 E CA 1.204 57.611 56.400 0.011 0.000 0.875 336 E CB 0.449 30.156 29.700 0.012 0.000 0.859 336 E HN 0.473 nan 8.360 nan 0.000 0.498 337 T N -5.003 109.562 114.554 0.018 0.000 2.964 337 T HA 0.265 4.616 4.350 0.001 0.000 0.250 337 T C 1.496 176.210 174.700 0.024 0.000 0.982 337 T CA 0.573 62.684 62.100 0.019 0.000 0.959 337 T CB 0.725 69.615 68.868 0.036 0.000 1.141 337 T HN 0.166 nan 8.240 nan 0.000 0.494 338 G N 1.384 110.214 108.800 0.049 0.000 2.155 338 G HA2 -0.244 3.716 3.960 0.001 0.000 0.257 338 G HA3 -0.244 3.716 3.960 0.001 0.000 0.257 338 G C 0.285 175.250 174.900 0.109 0.000 0.983 338 G CA 0.182 45.336 45.100 0.091 0.000 0.676 338 G HN 1.043 nan 8.290 nan 0.000 0.528 339 V N 0.491 120.456 119.914 0.085 0.000 2.584 339 V HA 0.152 4.272 4.120 0.001 0.000 0.303 339 V C 1.673 177.836 176.094 0.116 0.000 1.035 339 V CA 1.749 64.093 62.300 0.073 0.000 1.172 339 V CB 0.632 32.498 31.823 0.071 0.000 0.896 339 V HN 0.470 nan 8.190 nan 0.000 0.486 340 K N 5.110 125.475 120.400 -0.058 0.000 2.366 340 K HA 0.098 4.419 4.320 0.001 0.000 0.198 340 K C 0.835 177.415 176.600 -0.033 0.000 1.044 340 K CA 0.482 56.692 56.287 -0.128 0.000 0.973 340 K CB 0.201 32.406 32.500 -0.492 0.000 0.767 340 K HN 0.632 nan 8.250 nan 0.000 0.475 341 R N 1.019 121.509 120.500 -0.016 0.000 2.533 341 R HA 0.371 4.712 4.340 0.001 0.000 0.288 341 R C -1.688 174.746 176.300 0.224 0.000 1.039 341 R CA -0.353 55.853 56.100 0.177 0.000 0.909 341 R CB 1.028 31.510 30.300 0.303 0.000 1.195 341 R HN -0.066 nan 8.270 nan 0.000 0.438 342 I N 3.632 124.347 120.570 0.242 0.000 2.466 342 I HA 0.269 4.440 4.170 0.001 0.000 0.289 342 I C -0.967 175.338 176.117 0.313 0.000 1.026 342 I CA -1.023 60.416 61.300 0.231 0.000 1.078 342 I CB 1.906 39.993 38.000 0.144 0.000 1.249 342 I HN 0.585 nan 8.210 nan 0.000 0.429 343 H N 7.111 126.310 119.070 0.216 0.000 2.718 343 H HA 0.357 4.913 4.556 0.001 0.000 0.295 343 H C -1.768 173.659 175.328 0.165 0.000 1.051 343 H CA -1.032 55.142 56.048 0.211 0.000 1.260 343 H CB 0.859 30.756 29.762 0.225 0.000 1.403 343 H HN 0.411 nan 8.280 nan 0.000 0.488 344 F N 6.719 126.852 119.950 0.305 0.000 2.410 344 F HA 0.373 4.900 4.527 0.001 0.000 0.349 344 F C -0.839 174.957 175.800 -0.007 0.000 1.117 344 F CA -0.481 57.525 58.000 0.010 0.000 1.104 344 F CB 0.363 39.391 39.000 0.046 0.000 1.122 344 F HN 0.735 nan 8.300 nan 0.000 0.483 345 H N 1.958 120.410 119.070 -1.030 0.000 2.771 345 H HA 0.824 5.380 4.556 0.001 0.000 0.361 345 H C -1.150 173.565 175.328 -1.022 0.000 1.108 345 H CA -0.831 54.657 56.048 -0.932 0.000 1.201 345 H CB 1.656 30.741 29.762 -1.129 0.000 1.681 345 H HN 0.507 nan 8.280 nan 0.000 0.534 346 T N 0.913 115.108 114.554 -0.599 0.000 2.754 346 T HA 0.251 4.602 4.350 0.001 0.000 0.296 346 T C -1.114 173.403 174.700 -0.305 0.000 1.205 346 T CA -1.024 60.734 62.100 -0.570 0.000 1.009 346 T CB 0.570 69.131 68.868 -0.513 0.000 1.368 346 T HN 0.489 nan 8.240 nan 0.000 0.509 347 Y N 1.191 121.441 120.300 -0.085 0.000 2.465 347 Y HA 0.422 4.973 4.550 0.001 0.000 0.331 347 Y C 1.628 177.527 175.900 -0.003 0.000 1.102 347 Y CA 0.764 58.852 58.100 -0.020 0.000 1.358 347 Y CB -0.093 38.362 38.460 -0.008 0.000 1.213 347 Y HN 1.021 nan 8.280 nan 0.000 0.525 348 G N 1.870 110.763 108.800 0.155 0.000 2.345 348 G HA2 -0.256 3.704 3.960 0.001 0.000 0.218 348 G HA3 -0.256 3.704 3.960 0.001 0.000 0.218 348 G C -0.465 174.571 174.900 0.225 0.000 1.058 348 G CA 0.119 45.332 45.100 0.188 0.000 0.632 348 G HN 1.111 nan 8.290 nan 0.000 0.508 349 Y N -1.343 119.010 120.300 0.088 0.000 2.662 349 Y HA 0.758 5.308 4.550 0.001 0.000 0.334 349 Y C -1.633 174.428 175.900 0.268 0.000 1.185 349 Y CA -2.473 55.642 58.100 0.025 0.000 1.074 349 Y CB 0.402 39.012 38.460 0.251 0.000 1.330 349 Y HN 0.309 nan 8.280 nan 0.000 0.458 350 Y N 2.043 122.428 120.300 0.140 0.000 2.562 350 Y HA 0.843 5.394 4.550 0.001 0.000 0.343 350 Y C -0.721 175.403 175.900 0.374 0.000 1.025 350 Y CA -2.471 55.744 58.100 0.192 0.000 1.082 350 Y CB 2.150 40.713 38.460 0.173 0.000 1.264 350 Y HN 0.746 nan 8.280 nan 0.000 0.478 351 L N 1.550 123.150 121.223 0.629 0.000 2.445 351 L HA 0.878 5.218 4.340 0.001 0.000 0.262 351 L C -0.884 176.210 176.870 0.374 0.000 0.974 351 L CA -1.069 54.069 54.840 0.497 0.000 0.822 351 L CB 2.365 44.749 42.059 0.543 0.000 1.339 351 L HN 0.734 nan 8.230 nan 0.000 0.409 352 A N 3.584 126.544 122.820 0.234 0.000 2.414 352 A HA 0.875 5.196 4.320 0.001 0.000 0.306 352 A C -1.439 176.241 177.584 0.160 0.000 1.054 352 A CA -0.421 51.728 52.037 0.187 0.000 0.724 352 A CB 1.712 20.771 19.000 0.098 0.000 1.267 352 A HN 0.632 nan 8.150 nan 0.000 0.418 353 L N 2.447 123.776 121.223 0.177 0.000 2.372 353 L HA 0.629 4.969 4.340 0.001 0.000 0.273 353 L C -0.207 176.869 176.870 0.343 0.000 0.989 353 L CA -0.332 54.626 54.840 0.196 0.000 0.841 353 L CB 2.202 44.290 42.059 0.048 0.000 1.225 353 L HN 0.928 nan 8.230 nan 0.000 0.414 354 T N -1.455 113.311 114.554 0.354 0.000 2.912 354 T HA 0.464 4.815 4.350 0.001 0.000 0.299 354 T C 0.711 175.460 174.700 0.082 0.000 1.052 354 T CA -0.974 61.291 62.100 0.276 0.000 0.996 354 T CB 2.430 71.430 68.868 0.220 0.000 1.070 354 T HN 0.334 nan 8.240 nan 0.000 0.465 355 R N 0.916 121.347 120.500 -0.115 0.000 2.090 355 R HA 0.036 4.377 4.340 0.001 0.000 0.228 355 R C 1.104 177.395 176.300 -0.016 0.000 1.110 355 R CA 0.751 56.687 56.100 -0.273 0.000 0.973 355 R CB -0.370 29.751 30.300 -0.298 0.000 0.869 355 R HN 0.895 nan 8.270 nan 0.000 0.440 356 E N 2.656 122.940 120.200 0.141 0.000 2.360 356 E HA 0.102 4.452 4.350 0.001 0.000 0.269 356 E C -0.714 175.958 176.600 0.121 0.000 1.022 356 E CA 0.275 56.795 56.400 0.201 0.000 0.887 356 E CB 0.997 30.937 29.700 0.400 0.000 0.990 356 E HN -0.022 nan 8.360 nan 0.000 0.426 357 K N 0.989 121.426 120.400 0.062 0.000 2.295 357 K HA 0.772 5.092 4.320 0.001 0.000 0.239 357 K C -0.240 176.335 176.600 -0.043 0.000 0.991 357 K CA -0.533 55.764 56.287 0.017 0.000 0.845 357 K CB 2.053 34.554 32.500 0.002 0.000 1.197 357 K HN 0.870 nan 8.250 nan 0.000 0.441 358 G N 0.479 109.244 108.800 -0.057 0.000 2.357 358 G HA2 -0.111 3.849 3.960 0.001 0.000 0.643 358 G HA3 -0.111 3.849 3.960 0.001 0.000 0.643 358 G C -0.308 174.532 174.900 -0.100 0.000 1.358 358 G CA -0.825 44.192 45.100 -0.138 0.000 0.986 358 G HN 0.620 nan 8.290 nan 0.000 0.620 359 E N -0.794 119.318 120.200 -0.146 0.000 2.418 359 E HA -0.018 4.332 4.350 0.001 0.000 0.197 359 E C 1.612 178.224 176.600 0.021 0.000 1.026 359 E CA 0.629 56.992 56.400 -0.062 0.000 0.862 359 E CB -0.021 29.636 29.700 -0.071 0.000 0.799 359 E HN 0.697 nan 8.360 nan 0.000 0.518 360 H N -0.539 118.494 119.070 -0.061 0.000 2.456 360 H HA -0.088 4.468 4.556 0.001 0.000 0.296 360 H C 2.063 177.365 175.328 -0.044 0.000 1.079 360 H CA 0.645 56.656 56.048 -0.062 0.000 1.322 360 H CB 0.358 30.064 29.762 -0.092 0.000 1.388 360 H HN 0.014 nan 8.280 nan 0.000 0.538 361 V N 0.640 120.611 119.914 0.095 0.000 2.427 361 V HA -0.223 3.898 4.120 0.001 0.000 0.248 361 V C 2.407 178.522 176.094 0.034 0.000 1.051 361 V CA 1.688 64.017 62.300 0.048 0.000 1.048 361 V CB -0.367 31.493 31.823 0.061 0.000 0.666 361 V HN 0.358 nan 8.190 nan 0.000 0.456 362 R N -0.065 120.462 120.500 0.045 0.000 2.090 362 R HA -0.131 4.210 4.340 0.001 0.000 0.228 362 R C 2.038 178.353 176.300 0.024 0.000 1.110 362 R CA 1.494 57.619 56.100 0.041 0.000 0.973 362 R CB -0.242 30.091 30.300 0.055 0.000 0.869 362 R HN 0.492 nan 8.270 nan 0.000 0.440 363 D N 0.652 121.073 120.400 0.034 0.000 2.104 363 D HA -0.180 4.460 4.640 0.001 0.000 0.194 363 D C 1.728 178.055 176.300 0.046 0.000 0.994 363 D CA 1.688 55.704 54.000 0.027 0.000 0.830 363 D CB -0.293 40.520 40.800 0.022 0.000 0.959 363 D HN 0.373 nan 8.370 nan 0.000 0.452 364 A N 0.874 123.713 122.820 0.031 0.000 1.902 364 A HA -0.129 4.192 4.320 0.001 0.000 0.217 364 A C 2.474 180.137 177.584 0.133 0.000 1.181 364 A CA 0.951 53.029 52.037 0.068 0.000 0.623 364 A CB -0.778 18.217 19.000 -0.008 0.000 0.818 364 A HN 0.197 nan 8.150 nan 0.000 0.443 365 L N -0.747 120.513 121.223 0.062 0.000 2.046 365 L HA -0.184 4.156 4.340 0.001 0.000 0.208 365 L C 2.604 179.551 176.870 0.129 0.000 1.077 365 L CA 1.131 56.034 54.840 0.104 0.000 0.747 365 L CB -0.665 41.419 42.059 0.042 0.000 0.896 365 L HN 0.372 nan 8.230 nan 0.000 0.432 366 L N -1.068 120.153 121.223 -0.004 0.000 2.046 366 L HA -0.260 4.081 4.340 0.001 0.000 0.208 366 L C 2.586 179.528 176.870 0.119 0.000 1.077 366 L CA 1.437 56.192 54.840 -0.142 0.000 0.747 366 L CB -0.550 41.316 42.059 -0.322 0.000 0.896 366 L HN 0.179 nan 8.230 nan 0.000 0.432 367 F N 0.965 120.936 119.950 0.035 0.000 2.102 367 F HA -0.290 4.238 4.527 0.001 0.000 0.298 367 F C 2.852 178.719 175.800 0.111 0.000 1.105 367 F CA 1.712 59.748 58.000 0.059 0.000 1.239 367 F CB -0.149 38.843 39.000 -0.012 0.000 0.991 367 F HN 0.144 nan 8.300 nan 0.000 0.474 368 S N 0.679 116.428 115.700 0.081 0.000 2.382 368 S HA -0.148 4.322 4.470 0.001 0.000 0.228 368 S C 2.189 176.864 174.600 0.125 0.000 1.027 368 S CA 0.791 59.021 58.200 0.049 0.000 0.991 368 S CB -1.119 62.231 63.200 0.249 0.000 0.823 368 S HN 0.460 nan 8.310 nan 0.000 0.469 369 A N 1.827 124.795 122.820 0.248 0.000 1.969 369 A HA 0.205 4.526 4.320 0.001 0.000 0.218 369 A C 2.300 179.914 177.584 0.049 0.000 1.169 369 A CA 1.219 53.343 52.037 0.146 0.000 0.635 369 A CB -0.756 18.198 19.000 -0.076 0.000 0.810 369 A HN 0.554 nan 8.150 nan 0.000 0.445 370 L N -0.914 120.329 121.223 0.033 0.000 2.093 370 L HA -0.152 4.188 4.340 0.001 0.000 0.208 370 L C 3.083 179.875 176.870 -0.131 0.000 1.085 370 L CA 0.939 55.748 54.840 -0.051 0.000 0.755 370 L CB -0.531 41.518 42.059 -0.018 0.000 0.904 370 L HN 0.427 nan 8.230 nan 0.000 0.435 371 A N 0.156 122.831 122.820 -0.241 0.000 1.902 371 A HA -0.174 4.147 4.320 0.001 0.000 0.217 371 A C 2.540 180.073 177.584 -0.085 0.000 1.181 371 A CA 1.762 53.680 52.037 -0.199 0.000 0.623 371 A CB -0.681 18.163 19.000 -0.260 0.000 0.818 371 A HN 0.393 nan 8.150 nan 0.000 0.443 372 A N -0.073 122.716 122.820 -0.051 0.000 1.858 372 A HA 0.151 4.472 4.320 0.001 0.000 0.216 372 A C 2.536 180.103 177.584 -0.029 0.000 1.190 372 A CA 2.200 54.222 52.037 -0.025 0.000 0.617 372 A CB -1.148 17.871 19.000 0.032 0.000 0.827 372 A HN 1.122 nan 8.150 nan 0.000 0.443 373 A N -1.113 121.686 122.820 -0.036 0.000 1.940 373 A HA -0.107 4.214 4.320 0.001 0.000 0.219 373 A C 2.291 179.848 177.584 -0.045 0.000 1.176 373 A CA 2.384 54.392 52.037 -0.048 0.000 0.631 373 A CB -1.223 17.729 19.000 -0.081 0.000 0.814 373 A HN 0.450 nan 8.150 nan 0.000 0.446 374 T N -0.724 113.801 114.554 -0.048 0.000 2.737 374 T HA -0.097 4.253 4.350 0.001 0.000 0.265 374 T C 1.969 176.652 174.700 -0.029 0.000 1.038 374 T CA 1.605 63.683 62.100 -0.036 0.000 1.144 374 T CB -0.132 68.715 68.868 -0.034 0.000 0.866 374 T HN 0.583 nan 8.240 nan 0.000 0.434 375 K N 0.779 121.160 120.400 -0.032 0.000 2.283 375 K HA 0.098 4.418 4.320 0.001 0.000 0.202 375 K C 2.315 178.899 176.600 -0.027 0.000 1.048 375 K CA 0.765 57.034 56.287 -0.030 0.000 0.948 375 K CB -0.154 32.323 32.500 -0.038 0.000 0.742 375 K HN 0.275 nan 8.250 nan 0.000 0.458 376 A N 0.942 123.747 122.820 -0.025 0.000 1.872 376 A HA -0.113 4.207 4.320 0.001 0.000 0.214 376 A C 2.036 179.610 177.584 -0.016 0.000 1.187 376 A CA 1.296 53.323 52.037 -0.017 0.000 0.614 376 A CB -0.294 18.699 19.000 -0.012 0.000 0.826 376 A HN 0.259 nan 8.150 nan 0.000 0.442 377 M N -1.274 118.314 119.600 -0.020 0.000 2.134 377 M HA -0.010 4.470 4.480 0.001 0.000 0.262 377 M C 2.291 178.581 176.300 -0.017 0.000 1.076 377 M CA 1.645 56.934 55.300 -0.018 0.000 1.143 377 M CB -0.258 32.329 32.600 -0.021 0.000 1.346 377 M HN 0.323 nan 8.290 nan 0.000 0.421 378 K N -0.107 120.283 120.400 -0.017 0.000 2.228 378 K HA -0.030 4.290 4.320 0.001 0.000 0.202 378 K C 1.179 177.769 176.600 -0.018 0.000 1.051 378 K CA 1.112 57.389 56.287 -0.015 0.000 0.960 378 K CB 0.026 32.518 32.500 -0.013 0.000 0.743 378 K HN 0.518 nan 8.250 nan 0.000 0.458 379 G N 0.939 109.727 108.800 -0.021 0.000 2.184 379 G HA2 -0.310 3.650 3.960 0.001 0.000 0.264 379 G HA3 -0.310 3.650 3.960 0.001 0.000 0.264 379 G C -0.169 174.714 174.900 -0.029 0.000 0.975 379 G CA 0.529 45.615 45.100 -0.024 0.000 0.642 379 G HN 0.508 nan 8.290 nan 0.000 0.536 380 N N -0.880 117.803 118.700 -0.028 0.000 3.270 380 N HA 0.299 5.039 4.740 0.001 0.000 0.227 380 N C -0.749 174.746 175.510 -0.025 0.000 1.071 380 N CA -0.608 52.422 53.050 -0.032 0.000 1.073 380 N CB 0.561 39.028 38.487 -0.034 0.000 1.633 380 N HN 0.242 nan 8.380 nan 0.000 0.664 381 I N 2.710 123.263 120.570 -0.028 0.000 2.379 381 I HA 0.202 4.372 4.170 0.001 0.000 0.290 381 I C 1.187 177.296 176.117 -0.013 0.000 1.063 381 I CA -0.020 61.274 61.300 -0.010 0.000 1.351 381 I CB 1.342 39.342 38.000 -0.001 0.000 1.410 381 I HN 0.718 nan 8.210 nan 0.000 0.505 382 E N 5.248 125.450 120.200 0.004 0.000 2.372 382 E HA 0.179 4.529 4.350 0.001 0.000 0.201 382 E C -0.085 176.529 176.600 0.024 0.000 0.938 382 E CA 0.381 56.782 56.400 0.002 0.000 0.944 382 E CB 0.726 30.425 29.700 -0.002 0.000 0.937 382 E HN 0.505 nan 8.360 nan 0.000 0.495 383 K N 0.341 120.770 120.400 0.049 0.000 2.469 383 K HA 0.256 4.576 4.320 0.001 0.000 0.254 383 K C 0.173 176.850 176.600 0.127 0.000 0.939 383 K CA -0.396 55.937 56.287 0.077 0.000 0.812 383 K CB 1.999 34.532 32.500 0.057 0.000 1.301 383 K HN -0.050 nan 8.250 nan 0.000 0.433 384 L N 1.499 122.826 121.223 0.173 0.000 2.046 384 L HA -0.207 4.134 4.340 0.001 0.000 0.208 384 L C 2.106 179.068 176.870 0.154 0.000 1.077 384 L CA 2.110 57.088 54.840 0.229 0.000 0.747 384 L CB -0.158 42.029 42.059 0.214 0.000 0.896 384 L HN 0.874 nan 8.230 nan 0.000 0.432 385 S N -1.201 114.562 115.700 0.105 0.000 2.419 385 S HA -0.216 4.255 4.470 0.001 0.000 0.235 385 S C 1.430 176.071 174.600 0.067 0.000 1.019 385 S CA 1.372 59.618 58.200 0.077 0.000 0.982 385 S CB -0.605 62.628 63.200 0.055 0.000 0.789 385 S HN 0.491 nan 8.310 nan 0.000 0.490 386 D N 1.582 122.022 120.400 0.067 0.000 2.310 386 D HA 0.056 4.696 4.640 0.001 0.000 0.212 386 D C 1.698 178.022 176.300 0.040 0.000 0.965 386 D CA 0.407 54.435 54.000 0.046 0.000 0.879 386 D CB -0.229 40.594 40.800 0.038 0.000 0.921 386 D HN 0.391 nan 8.370 nan 0.000 0.510 387 I N 0.442 121.047 120.570 0.059 0.000 2.454 387 I HA -0.160 4.011 4.170 0.001 0.000 0.254 387 I C 2.232 178.366 176.117 0.028 0.000 1.156 387 I CA 0.604 61.921 61.300 0.028 0.000 1.433 387 I CB -0.787 37.232 38.000 0.032 0.000 1.082 387 I HN 0.025 nan 8.210 nan 0.000 0.432 388 R N 1.427 121.957 120.500 0.050 0.000 2.241 388 R HA -0.166 4.174 4.340 0.001 0.000 0.224 388 R C 1.867 178.177 176.300 0.016 0.000 1.101 388 R CA 0.950 57.077 56.100 0.044 0.000 0.995 388 R CB 0.038 30.366 30.300 0.047 0.000 0.870 388 R HN 0.435 nan 8.270 nan 0.000 0.463 389 E N -1.077 119.127 120.200 0.006 0.000 2.204 389 E HA -0.110 4.240 4.350 0.001 0.000 0.194 389 E C 1.748 178.330 176.600 -0.031 0.000 0.989 389 E CA 0.968 57.363 56.400 -0.009 0.000 0.824 389 E CB -0.060 29.635 29.700 -0.008 0.000 0.756 389 E HN 0.539 nan 8.360 nan 0.000 0.477 390 G N 0.737 109.512 108.800 -0.041 0.000 2.509 390 G HA2 -0.189 3.771 3.960 0.001 0.000 0.218 390 G HA3 -0.189 3.771 3.960 0.001 0.000 0.218 390 G C 1.381 176.206 174.900 -0.124 0.000 1.124 390 G CA 0.229 45.279 45.100 -0.083 0.000 0.776 390 G HN 0.054 nan 8.290 nan 0.000 0.547 391 L N 1.200 122.378 121.223 -0.075 0.000 2.083 391 L HA 0.049 4.389 4.340 0.001 0.000 0.209 391 L C 3.088 179.905 176.870 -0.087 0.000 1.083 391 L CA 1.693 56.486 54.840 -0.078 0.000 0.752 391 L CB -0.676 41.381 42.059 -0.004 0.000 0.899 391 L HN 0.262 nan 8.230 nan 0.000 0.433 392 A N -1.166 121.617 122.820 -0.061 0.000 2.167 392 A HA 0.079 4.399 4.320 0.001 0.000 0.214 392 A C 0.966 178.510 177.584 -0.066 0.000 1.151 392 A CA 0.041 52.049 52.037 -0.049 0.000 0.735 392 A CB -0.484 18.499 19.000 -0.029 0.000 0.802 392 A HN 0.093 nan 8.150 nan 0.000 0.467 393 V N 3.542 123.398 119.914 -0.096 0.000 2.446 393 V HA 0.141 4.262 4.120 0.001 0.000 0.276 393 V C -1.774 174.248 176.094 -0.121 0.000 1.030 393 V CA -1.479 60.761 62.300 -0.100 0.000 1.033 393 V CB 0.168 31.924 31.823 -0.112 0.000 0.993 393 V HN 0.400 nan 8.190 nan 0.000 0.477 394 P HA 0.106 nan 4.420 nan 0.000 0.268 394 P C -0.177 177.075 177.300 -0.080 0.000 1.208 394 P CA -0.077 62.986 63.100 -0.062 0.000 0.777 394 P CB 0.901 32.583 31.700 -0.030 0.000 0.875 395 I N 1.117 121.652 120.570 -0.059 0.000 2.496 395 I HA 0.112 4.283 4.170 0.001 0.000 0.285 395 I C 1.608 177.710 176.117 -0.024 0.000 1.080 395 I CA -0.137 61.129 61.300 -0.057 0.000 1.404 395 I CB 0.385 38.383 38.000 -0.004 0.000 1.403 395 I HN 0.405 nan 8.210 nan 0.000 0.539 396 G N 4.279 113.062 108.800 -0.028 0.000 2.414 396 G HA2 0.020 3.980 3.960 0.001 0.000 0.236 396 G HA3 0.020 3.980 3.960 0.001 0.000 0.236 396 G C 0.655 175.574 174.900 0.030 0.000 1.293 396 G CA -0.350 44.754 45.100 0.006 0.000 0.869 396 G HN 0.768 nan 8.290 nan 0.000 0.556 397 E N 1.128 121.349 120.200 0.036 0.000 2.051 397 E HA -0.171 4.180 4.350 0.001 0.000 0.192 397 E C 2.575 179.212 176.600 0.061 0.000 0.991 397 E CA 1.594 58.020 56.400 0.044 0.000 0.799 397 E CB -0.169 29.552 29.700 0.035 0.000 0.748 397 E HN 0.761 nan 8.360 nan 0.000 0.449 398 Q N 0.130 119.975 119.800 0.076 0.000 2.181 398 Q HA -0.100 4.240 4.340 0.001 0.000 0.205 398 Q C 2.359 178.447 176.000 0.146 0.000 0.980 398 Q CA 1.277 57.146 55.803 0.110 0.000 0.862 398 Q CB -0.408 28.413 28.738 0.139 0.000 0.905 398 Q HN 0.446 nan 8.270 nan 0.000 0.429 399 G N 1.093 109.978 108.800 0.141 0.000 2.418 399 G HA2 -0.213 3.747 3.960 0.001 0.000 0.217 399 G HA3 -0.213 3.747 3.960 0.001 0.000 0.217 399 G C 1.325 176.335 174.900 0.183 0.000 1.158 399 G CA 0.586 45.794 45.100 0.179 0.000 0.771 399 G HN 0.130 nan 8.290 nan 0.000 0.545 400 L N 0.645 121.931 121.223 0.106 0.000 2.093 400 L HA 0.062 4.403 4.340 0.001 0.000 0.208 400 L C 2.705 179.607 176.870 0.053 0.000 1.085 400 L CA 1.127 56.029 54.840 0.102 0.000 0.755 400 L CB -0.484 41.633 42.059 0.096 0.000 0.904 400 L HN 0.094 nan 8.230 nan 0.000 0.435 401 E N -0.554 119.670 120.200 0.041 0.000 2.106 401 E HA -0.161 4.189 4.350 0.001 0.000 0.192 401 E C 2.435 179.002 176.600 -0.055 0.000 0.984 401 E CA 1.288 57.692 56.400 0.006 0.000 0.806 401 E CB -0.649 29.066 29.700 0.025 0.000 0.750 401 E HN 0.347 nan 8.360 nan 0.000 0.458 402 V N 1.357 121.219 119.914 -0.086 0.000 2.453 402 V HA -0.207 3.913 4.120 0.001 0.000 0.247 402 V C 2.271 178.075 176.094 -0.483 0.000 1.048 402 V CA 2.334 64.475 62.300 -0.265 0.000 1.049 402 V CB -0.119 31.472 31.823 -0.386 0.000 0.672 402 V HN 0.244 nan 8.190 nan 0.000 0.457 403 E N -0.029 119.858 120.200 -0.521 0.000 2.085 403 E HA -0.320 4.031 4.350 0.001 0.000 0.194 403 E C 2.317 178.747 176.600 -0.283 0.000 0.994 403 E CA 1.821 57.819 56.400 -0.670 0.000 0.801 403 E CB -0.256 29.353 29.700 -0.151 0.000 0.743 403 E HN 0.662 nan 8.360 nan 0.000 0.453 404 K N 0.271 120.588 120.400 -0.137 0.000 2.063 404 K HA -0.146 4.175 4.320 0.001 0.000 0.208 404 K C 2.164 178.713 176.600 -0.086 0.000 1.048 404 K CA 1.523 57.771 56.287 -0.066 0.000 0.928 404 K CB -0.099 32.383 32.500 -0.029 0.000 0.713 404 K HN 0.206 nan 8.250 nan 0.000 0.442 405 I N 0.896 121.393 120.570 -0.123 0.000 2.179 405 I HA -0.301 3.869 4.170 0.001 0.000 0.242 405 I C 2.044 178.111 176.117 -0.084 0.000 1.088 405 I CA 1.191 62.431 61.300 -0.100 0.000 1.357 405 I CB -0.196 37.737 38.000 -0.111 0.000 1.051 405 I HN 0.177 nan 8.210 nan 0.000 0.409 406 L N 0.199 121.333 121.223 -0.149 0.000 2.275 406 L HA -0.139 4.201 4.340 0.001 0.000 0.215 406 L C 2.222 179.128 176.870 0.060 0.000 1.119 406 L CA 1.042 55.865 54.840 -0.030 0.000 0.790 406 L CB -0.481 41.443 42.059 -0.226 0.000 0.919 406 L HN 0.284 nan 8.230 nan 0.000 0.443 407 E N 0.060 120.249 120.200 -0.018 0.000 2.358 407 E HA -0.134 4.216 4.350 0.001 0.000 0.195 407 E C 1.857 178.467 176.600 0.016 0.000 1.010 407 E CA 0.496 56.911 56.400 0.026 0.000 0.856 407 E CB 0.186 29.895 29.700 0.015 0.000 0.795 407 E HN 0.472 nan 8.360 nan 0.000 0.504 408 K N 0.567 120.960 120.400 -0.012 0.000 2.137 408 K HA -0.092 4.228 4.320 0.001 0.000 0.202 408 K C 1.986 178.538 176.600 -0.080 0.000 1.052 408 K CA 0.831 57.096 56.287 -0.037 0.000 0.961 408 K CB 0.171 32.645 32.500 -0.044 0.000 0.741 408 K HN -0.100 nan 8.250 nan 0.000 0.452 409 E N -0.152 119.986 120.200 -0.103 0.000 2.122 409 E HA 0.045 4.395 4.350 0.001 0.000 0.190 409 E C -0.352 175.912 176.600 -0.561 0.000 0.977 409 E CA 0.839 57.036 56.400 -0.338 0.000 0.820 409 E CB 0.294 29.767 29.700 -0.378 0.000 0.770 409 E HN -0.007 nan 8.360 nan 0.000 0.462 410 F N -0.708 119.227 119.950 -0.025 0.000 2.598 410 F HA 0.452 4.980 4.527 0.001 0.000 0.327 410 F C 0.206 176.006 175.800 -0.001 0.000 1.057 410 F CA -1.180 56.816 58.000 -0.006 0.000 0.957 410 F CB 1.867 40.870 39.000 0.005 0.000 1.278 410 F HN -0.420 nan 8.300 nan 0.000 0.484 411 S N 2.450 118.277 115.700 0.211 0.000 3.869 411 S HA 0.372 4.843 4.470 0.001 0.000 0.241 411 S C -0.295 174.381 174.600 0.127 0.000 1.363 411 S CA -0.432 57.842 58.200 0.122 0.000 0.894 411 S CB -0.819 62.433 63.200 0.087 0.000 1.519 411 S HN 0.288 nan 8.310 nan 0.000 0.470 412 L N 3.336 124.637 121.223 0.130 0.000 2.290 412 L HA 0.397 4.738 4.340 0.001 0.000 0.284 412 L C 0.658 177.582 176.870 0.089 0.000 1.078 412 L CA -0.171 54.740 54.840 0.118 0.000 0.815 412 L CB 0.555 42.695 42.059 0.135 0.000 1.162 412 L HN 0.278 nan 8.230 nan 0.000 0.435 413 R N 3.461 124.002 120.500 0.070 0.000 2.272 413 R HA 0.223 4.563 4.340 0.001 0.000 0.323 413 R C -0.929 175.374 176.300 0.005 0.000 1.002 413 R CA -0.738 55.379 56.100 0.028 0.000 0.900 413 R CB 0.812 31.119 30.300 0.012 0.000 1.151 413 R HN 0.573 nan 8.270 nan 0.000 0.507 414 D N 2.129 122.509 120.400 -0.033 0.000 2.746 414 D HA -0.165 4.476 4.640 0.001 0.000 0.236 414 D C 0.950 177.243 176.300 -0.011 0.000 1.129 414 D CA 1.902 55.794 54.000 -0.180 0.000 0.691 414 D CB -1.086 39.569 40.800 -0.241 0.000 1.077 414 D HN 1.034 nan 8.370 nan 0.000 0.432 415 G N -1.183 107.789 108.800 0.286 0.000 2.179 415 G HA2 -0.316 3.645 3.960 0.001 0.000 0.260 415 G HA3 -0.316 3.645 3.960 0.001 0.000 0.260 415 G C 0.342 175.422 174.900 0.299 0.000 0.977 415 G CA 0.288 45.707 45.100 0.532 0.000 0.641 415 G HN 0.556 nan 8.290 nan 0.000 0.533 416 I N 0.529 121.198 120.570 0.165 0.000 2.433 416 I HA 0.698 4.869 4.170 0.001 0.000 0.292 416 I C 0.822 176.989 176.117 0.083 0.000 1.001 416 I CA -0.180 61.184 61.300 0.107 0.000 1.119 416 I CB 1.850 39.888 38.000 0.063 0.000 1.289 416 I HN 0.245 nan 8.210 nan 0.000 0.438 417 G N 3.359 112.197 108.800 0.064 0.000 2.753 417 G HA2 0.770 4.731 3.960 0.001 0.000 0.303 417 G HA3 0.770 4.731 3.960 0.001 0.000 0.303 417 G C -1.400 173.532 174.900 0.053 0.000 1.242 417 G CA -0.263 44.875 45.100 0.064 0.000 0.810 417 G HN 0.663 nan 8.290 nan 0.000 0.515 418 S N -1.794 113.953 115.700 0.078 0.000 2.615 418 S HA 0.759 5.230 4.470 0.001 0.000 0.269 418 S C -1.737 172.953 174.600 0.150 0.000 1.161 418 S CA -0.609 57.647 58.200 0.094 0.000 0.817 418 S CB 2.054 65.312 63.200 0.098 0.000 1.131 418 S HN 1.966 nan 8.310 nan 0.000 0.467 419 I N 0.445 121.110 120.570 0.159 0.000 2.731 419 I HA 0.385 4.555 4.170 0.001 0.000 0.286 419 I C -0.867 175.366 176.117 0.193 0.000 1.421 419 I CA 0.115 61.533 61.300 0.197 0.000 1.071 419 I CB 1.316 39.446 38.000 0.216 0.000 1.375 419 I HN 1.013 nan 8.210 nan 0.000 0.425 420 E N 6.082 126.382 120.200 0.166 0.000 2.228 420 E HA -0.282 4.068 4.350 0.001 0.000 0.213 420 E C 0.344 177.079 176.600 0.226 0.000 1.282 420 E CA 1.047 57.550 56.400 0.170 0.000 0.707 420 E CB -0.843 28.951 29.700 0.158 0.000 1.150 420 E HN 0.924 nan 8.360 nan 0.000 0.362 421 D N -1.888 118.605 120.400 0.155 0.000 2.946 421 D HA -0.241 4.400 4.640 0.001 0.000 0.202 421 D C -0.895 175.428 176.300 0.039 0.000 1.068 421 D CA 1.382 55.433 54.000 0.084 0.000 1.011 421 D CB -1.035 39.792 40.800 0.046 0.000 1.105 421 D HN 0.489 nan 8.370 nan 0.000 0.425 422 Y N 1.394 121.722 120.300 0.046 0.000 2.360 422 Y HA 0.389 4.940 4.550 0.001 0.000 0.337 422 Y C 0.847 176.769 175.900 0.037 0.000 1.039 422 Y CA -0.617 57.509 58.100 0.043 0.000 1.109 422 Y CB 1.410 39.892 38.460 0.037 0.000 1.201 422 Y HN -0.062 nan 8.280 nan 0.000 0.458 423 Q N 3.391 123.292 119.800 0.168 0.000 2.288 423 Q HA 0.364 4.705 4.340 0.001 0.000 0.254 423 Q C -1.624 174.443 176.000 0.111 0.000 0.932 423 Q CA -0.781 55.089 55.803 0.113 0.000 0.902 423 Q CB 0.910 29.698 28.738 0.083 0.000 1.203 423 Q HN 0.659 nan 8.270 nan 0.000 0.415 424 L N 3.758 125.010 121.223 0.048 0.000 2.296 424 L HA 0.504 4.845 4.340 0.001 0.000 0.286 424 L C -0.975 175.924 176.870 0.047 0.000 1.023 424 L CA 0.233 55.070 54.840 -0.005 0.000 0.812 424 L CB 1.950 43.889 42.059 -0.200 0.000 1.223 424 L HN 0.650 nan 8.230 nan 0.000 0.421 425 T N 5.169 119.782 114.554 0.098 0.000 2.841 425 T HA 0.520 4.870 4.350 0.001 0.000 0.285 425 T C -1.177 173.655 174.700 0.220 0.000 0.991 425 T CA -0.359 61.831 62.100 0.149 0.000 0.966 425 T CB 0.260 69.197 68.868 0.114 0.000 0.962 425 T HN 0.420 nan 8.240 nan 0.000 0.438 426 F N 5.835 125.858 119.950 0.121 0.000 2.492 426 F HA 0.867 5.395 4.527 0.001 0.000 0.327 426 F C -1.302 174.539 175.800 0.068 0.000 1.079 426 F CA -1.278 56.789 58.000 0.113 0.000 0.967 426 F CB 1.120 40.161 39.000 0.069 0.000 1.169 426 F HN 0.538 nan 8.300 nan 0.000 0.472 427 I N 5.249 124.961 120.570 -1.430 0.000 2.649 427 I HA 0.283 4.453 4.170 0.001 0.000 0.289 427 I C -2.726 172.473 176.117 -1.530 0.000 1.222 427 I CA -1.988 58.454 61.300 -1.430 0.000 1.046 427 I CB 2.861 40.486 38.000 -0.625 0.000 1.272 427 I HN 0.410 nan 8.210 nan 0.000 0.425 428 P HA 0.166 nan 4.420 nan 0.000 0.282 428 P C -0.319 176.738 177.300 -0.404 0.000 1.262 428 P CA -0.052 62.629 63.100 -0.699 0.000 0.773 428 P CB 1.036 32.340 31.700 -0.660 0.000 0.879 429 T N 2.440 116.821 114.554 -0.288 0.000 2.788 429 T HA 0.215 4.566 4.350 0.001 0.000 0.280 429 T C 0.532 175.140 174.700 -0.155 0.000 0.984 429 T CA -0.676 61.265 62.100 -0.265 0.000 0.972 429 T CB 0.228 68.934 68.868 -0.269 0.000 1.039 429 T HN 0.376 nan 8.240 nan 0.000 0.530 441 I N -3.070 117.435 120.570 -0.108 0.000 3.536 441 I HA -0.366 3.805 4.170 0.001 0.000 0.303 441 I C 1.618 177.662 176.117 -0.123 0.000 0.880 441 I CA 1.196 62.438 61.300 -0.097 0.000 1.742 441 I CB -1.287 36.668 38.000 -0.076 0.000 1.329 441 I HN 1.637 nan 8.210 nan 0.000 0.479 442 G N 0.200 108.869 108.800 -0.217 0.000 2.855 442 G HA2 -0.409 3.551 3.960 0.001 0.000 0.231 442 G HA3 -0.409 3.551 3.960 0.001 0.000 0.231 442 G C 0.668 175.392 174.900 -0.294 0.000 1.242 442 G CA 0.651 45.560 45.100 -0.319 0.000 0.789 442 G HN 0.604 nan 8.290 nan 0.000 0.517 443 D N 0.334 120.657 120.400 -0.127 0.000 2.117 443 D HA -0.044 4.597 4.640 0.001 0.000 0.198 443 D C 2.528 178.795 176.300 -0.054 0.000 0.982 443 D CA 1.831 55.800 54.000 -0.051 0.000 0.828 443 D CB -0.406 40.385 40.800 -0.016 0.000 0.967 443 D HN 0.473 nan 8.370 nan 0.000 0.464 444 T N 1.492 115.995 114.554 -0.084 0.000 2.788 444 T HA -0.077 4.274 4.350 0.001 0.000 0.268 444 T C 2.233 176.900 174.700 -0.055 0.000 1.044 444 T CA 0.527 62.597 62.100 -0.051 0.000 1.139 444 T CB -0.040 68.790 68.868 -0.064 0.000 0.867 444 T HN 0.151 nan 8.240 nan 0.000 0.454 445 I N 1.657 122.111 120.570 -0.194 0.000 2.110 445 I HA -0.176 3.995 4.170 0.001 0.000 0.236 445 I C 2.871 178.885 176.117 -0.171 0.000 1.068 445 I CA 1.576 62.716 61.300 -0.267 0.000 1.333 445 I CB -0.536 37.051 38.000 -0.689 0.000 1.054 445 I HN 0.317 nan 8.210 nan 0.000 0.402 446 S N -0.340 115.197 115.700 -0.272 0.000 2.423 446 S HA -0.105 4.366 4.470 0.001 0.000 0.231 446 S C 2.039 176.676 174.600 0.062 0.000 1.014 446 S CA 1.357 59.538 58.200 -0.032 0.000 0.965 446 S CB -0.329 62.926 63.200 0.091 0.000 0.785 446 S HN 0.292 nan 8.310 nan 0.000 0.495 447 S N 1.639 117.392 115.700 0.089 0.000 2.371 447 S HA 0.036 4.506 4.470 0.001 0.000 0.224 447 S C 2.192 176.944 174.600 0.253 0.000 1.029 447 S CA 1.127 59.422 58.200 0.158 0.000 0.978 447 S CB -0.465 62.836 63.200 0.168 0.000 0.833 447 S HN 0.651 nan 8.310 nan 0.000 0.466 448 S N 1.647 117.508 115.700 0.268 0.000 2.383 448 S HA 0.017 4.488 4.470 0.001 0.000 0.227 448 S C 2.186 176.997 174.600 0.353 0.000 1.026 448 S CA 0.943 59.383 58.200 0.401 0.000 0.981 448 S CB -0.359 63.058 63.200 0.361 0.000 0.818 448 S HN 0.583 nan 8.310 nan 0.000 0.472 449 A N 0.916 123.911 122.820 0.291 0.000 1.897 449 A HA 0.035 4.356 4.320 0.001 0.000 0.215 449 A C 1.863 179.570 177.584 0.205 0.000 1.181 449 A CA 1.041 53.228 52.037 0.250 0.000 0.620 449 A CB -0.767 18.385 19.000 0.254 0.000 0.821 449 A HN 0.474 nan 8.150 nan 0.000 0.443 450 F N 1.039 121.028 119.950 0.064 0.000 2.075 450 F HA -0.163 4.364 4.527 0.001 0.000 0.297 450 F C 2.220 178.127 175.800 0.179 0.000 1.113 450 F CA 2.121 60.168 58.000 0.078 0.000 1.218 450 F CB -0.595 38.292 39.000 -0.187 0.000 0.984 450 F HN 0.019 nan 8.300 nan 0.000 0.472 451 V N 0.566 120.490 119.914 0.016 0.000 2.343 451 V HA -0.279 3.842 4.120 0.001 0.000 0.247 451 V C 2.687 178.708 176.094 -0.123 0.000 1.051 451 V CA 2.010 64.247 62.300 -0.104 0.000 1.036 451 V CB -1.223 30.656 31.823 0.093 0.000 0.654 451 V HN 0.596 nan 8.190 nan 0.000 0.451 452 S N -0.035 115.610 115.700 -0.092 0.000 2.383 452 S HA -0.261 4.210 4.470 0.001 0.000 0.227 452 S C 1.939 176.391 174.600 -0.247 0.000 1.026 452 S CA 1.591 59.654 58.200 -0.227 0.000 0.981 452 S CB -0.457 62.570 63.200 -0.290 0.000 0.818 452 S HN 0.737 nan 8.310 nan 0.000 0.472 453 E N 0.705 120.754 120.200 -0.250 0.000 2.058 453 E HA -0.165 4.186 4.350 0.001 0.000 0.194 453 E C 1.208 177.446 176.600 -0.604 0.000 0.997 453 E CA 1.370 57.529 56.400 -0.402 0.000 0.801 453 E CB -0.283 29.099 29.700 -0.531 0.000 0.746 453 E HN 0.709 nan 8.360 nan 0.000 0.450 454 F N 0.518 120.221 119.950 -0.413 0.000 2.780 454 F HA 0.023 4.550 4.527 0.001 0.000 0.299 454 F C 2.485 178.127 175.800 -0.265 0.000 1.146 454 F CA 0.629 58.314 58.000 -0.525 0.000 1.428 454 F CB 0.226 38.839 39.000 -0.645 0.000 1.115 454 F HN 0.082 nan 8.300 nan 0.000 0.583 455 S N -0.225 115.392 115.700 -0.139 0.000 2.461 455 S HA -0.025 4.445 4.470 0.001 0.000 0.228 455 S C 1.654 176.166 174.600 -0.146 0.000 1.005 455 S CA 0.564 58.686 58.200 -0.130 0.000 0.942 455 S CB -0.543 62.550 63.200 -0.179 0.000 0.776 455 S HN 0.450 nan 8.310 nan 0.000 0.514 456 L N 0.142 121.241 121.223 -0.207 0.000 2.307 456 L HA 0.248 4.589 4.340 0.001 0.000 0.211 456 L C 1.228 177.966 176.870 -0.220 0.000 1.099 456 L CA 0.180 54.791 54.840 -0.382 0.000 0.816 456 L CB -0.563 40.989 42.059 -0.846 0.000 0.952 456 L HN 0.272 nan 8.230 nan 0.000 0.455 457 H N 0.000 118.958 119.070 -0.186 0.000 2.539 457 H HA 0.000 4.556 4.556 0.001 0.000 0.296 457 H CA 0.000 56.049 56.048 0.002 0.000 1.023 457 H CB 0.000 29.814 29.762 0.086 0.000 1.292 457 H HN 0.000 nan 8.280 nan 0.000 0.496