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 2ga9_1_D DATA FIRST_RESID 12 DATA SEQUENCE NITLKIIETY LGRVPSVNEY HMLKSQARNI QKITVFNKDI FVSLVKKNKK DATA SEQUENCE RFFSDVNTSA SEIKDRILSY FSKQTQTYNI GKLFTIIELQ SVLVTTYTDI DATA SEQUENCE LGVLTIXXXX XXXXXXXXNV TSMEELARDM LNSMNVAVXX XXXXXXXXXV DATA SEQUENCE SSLVKNVNKL MEEYLRRHNK SCICYGSYSL YLINPNIRYG DIDILQTNSR DATA SEQUENCE TFLIDLAFLI KFITGNNIIL SKIPYLRNYM VIKDENDNHI IDSFNIRQDT DATA SEQUENCE MNVVPKIFID NIYIVDPTFQ LLNMIKMFSQ IDRLEDLSKD PEKFNARMAT DATA SEQUENCE MLEYVRYTHG IVFDGKRNNM PMKCIIDENN RIVTVTTKDY FSFKKCLVYL DATA SEQUENCE DENVLSSDIL DLNADTSCDF ESVTNSVYLI HDNIMYTYFS NTILLSDKGK DATA SEQUENCE VHEISARGLC AHILLYQMLT SGEYKQCLSD LLNSMMNRDK IPIYSHTERD DATA SEQUENCE KKPGRHGFIN IEKDIIVF 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 12 N HA 0.000 nan 4.740 nan 0.000 0.220 12 N C 0.000 175.546 175.510 0.059 0.000 1.280 12 N CA 0.000 53.079 53.050 0.048 0.000 0.885 12 N CB 0.000 38.504 38.487 0.029 0.000 1.341 13 I N 2.647 123.252 120.570 0.059 0.000 2.567 13 I HA -0.090 4.055 4.170 -0.043 0.000 0.257 13 I C 1.806 177.971 176.117 0.080 0.000 1.184 13 I CA 1.476 62.809 61.300 0.055 0.000 1.451 13 I CB -1.334 36.690 38.000 0.039 0.000 1.089 13 I HN 0.239 nan 8.210 nan 0.000 0.441 14 T N 1.366 115.994 114.554 0.122 0.000 2.777 14 T HA -0.152 4.172 4.350 -0.043 0.000 0.266 14 T C 2.113 176.965 174.700 0.254 0.000 1.040 14 T CA 0.946 63.144 62.100 0.164 0.000 1.141 14 T CB -0.307 68.675 68.868 0.190 0.000 0.868 14 T HN 0.293 nan 8.240 nan 0.000 0.444 15 L N 0.573 121.973 121.223 0.294 0.000 2.017 15 L HA -0.145 4.170 4.340 -0.043 0.000 0.208 15 L C 2.448 179.385 176.870 0.112 0.000 1.073 15 L CA 1.657 56.611 54.840 0.191 0.000 0.745 15 L CB -0.240 41.761 42.059 -0.096 0.000 0.894 15 L HN 0.221 nan 8.230 nan 0.000 0.432 16 K N -0.448 119.997 120.400 0.074 0.000 2.147 16 K HA -0.149 4.145 4.320 -0.043 0.000 0.205 16 K C 1.983 178.626 176.600 0.071 0.000 1.049 16 K CA 0.983 57.304 56.287 0.055 0.000 0.936 16 K CB 0.003 32.526 32.500 0.038 0.000 0.722 16 K HN 0.259 nan 8.250 nan 0.000 0.446 17 I N 1.382 122.001 120.570 0.081 0.000 2.113 17 I HA -0.256 3.889 4.170 -0.043 0.000 0.238 17 I C 2.299 178.481 176.117 0.108 0.000 1.070 17 I CA 1.579 62.923 61.300 0.073 0.000 1.332 17 I CB -0.770 37.257 38.000 0.046 0.000 1.044 17 I HN 0.147 nan 8.210 nan 0.000 0.402 18 I N 0.516 121.163 120.570 0.130 0.000 2.208 18 I HA -0.312 3.833 4.170 -0.043 0.000 0.245 18 I C 2.587 178.799 176.117 0.159 0.000 1.097 18 I CA 1.431 62.832 61.300 0.168 0.000 1.363 18 I CB -0.416 37.700 38.000 0.195 0.000 1.051 18 I HN 0.331 nan 8.210 nan 0.000 0.413 19 E N 0.670 120.940 120.200 0.117 0.000 2.051 19 E HA -0.211 4.113 4.350 -0.043 0.000 0.192 19 E C 2.093 178.730 176.600 0.061 0.000 0.991 19 E CA 1.921 58.364 56.400 0.072 0.000 0.799 19 E CB 0.071 29.800 29.700 0.048 0.000 0.748 19 E HN 0.376 nan 8.360 nan 0.000 0.449 20 T N 0.077 114.678 114.554 0.077 0.000 2.708 20 T HA -0.202 4.123 4.350 -0.043 0.000 0.266 20 T C 1.444 176.200 174.700 0.094 0.000 1.037 20 T CA 1.444 63.586 62.100 0.070 0.000 1.146 20 T CB -0.550 68.362 68.868 0.074 0.000 0.865 20 T HN 0.322 nan 8.240 nan 0.000 0.435 21 Y N 1.857 122.154 120.300 -0.005 0.000 2.097 21 Y HA -0.083 4.442 4.550 -0.043 0.000 0.282 21 Y C 1.939 177.813 175.900 -0.043 0.000 1.152 21 Y CA 1.190 59.280 58.100 -0.018 0.000 1.136 21 Y CB -0.608 37.842 38.460 -0.017 0.000 0.975 21 Y HN 0.147 nan 8.280 nan 0.000 0.498 22 L N -0.543 120.606 121.223 -0.124 0.000 2.465 22 L HA 0.070 4.384 4.340 -0.043 0.000 0.224 22 L C 1.787 178.542 176.870 -0.192 0.000 1.145 22 L CA 0.796 55.484 54.840 -0.254 0.000 0.834 22 L CB -0.955 41.020 42.059 -0.139 0.000 0.944 22 L HN 0.538 nan 8.230 nan 0.000 0.451 23 G N 1.568 110.306 108.800 -0.104 0.000 2.179 23 G HA2 -0.301 3.633 3.960 -0.043 0.000 0.257 23 G HA3 -0.301 3.633 3.960 -0.043 0.000 0.257 23 G C 0.285 175.158 174.900 -0.045 0.000 1.010 23 G CA 0.799 45.857 45.100 -0.070 0.000 0.736 23 G HN 0.604 nan 8.290 nan 0.000 0.513 24 R N -3.095 117.386 120.500 -0.032 0.000 2.756 24 R HA 0.650 4.965 4.340 -0.043 0.000 0.273 24 R C -1.170 175.137 176.300 0.012 0.000 1.030 24 R CA -0.977 55.122 56.100 -0.002 0.000 0.887 24 R CB 0.780 31.085 30.300 0.009 0.000 1.274 24 R HN 0.300 nan 8.270 nan 0.000 0.461 25 V N 2.238 122.166 119.914 0.025 0.000 2.432 25 V HA 0.287 4.381 4.120 -0.043 0.000 0.271 25 V C -2.007 174.112 176.094 0.042 0.000 1.046 25 V CA -1.642 60.673 62.300 0.026 0.000 0.945 25 V CB 0.893 32.726 31.823 0.016 0.000 0.992 25 V HN 0.627 nan 8.190 nan 0.000 0.471 26 P HA 0.068 nan 4.420 nan 0.000 0.261 26 P C 0.152 177.505 177.300 0.087 0.000 1.183 26 P CA 0.246 63.401 63.100 0.091 0.000 0.761 26 P CB 0.318 32.117 31.700 0.165 0.000 0.785 27 S N 1.837 117.592 115.700 0.092 0.000 2.617 27 S HA 0.079 4.523 4.470 -0.043 0.000 0.259 27 S C 1.412 176.076 174.600 0.106 0.000 1.301 27 S CA -0.561 57.689 58.200 0.082 0.000 0.984 27 S CB 0.046 63.295 63.200 0.082 0.000 0.954 27 S HN 0.163 nan 8.310 nan 0.000 0.572 28 V N 1.553 121.518 119.914 0.086 0.000 2.233 28 V HA -0.218 3.877 4.120 -0.043 0.000 0.247 28 V C 2.769 178.955 176.094 0.154 0.000 1.050 28 V CA 2.512 64.877 62.300 0.107 0.000 1.010 28 V CB -1.716 30.142 31.823 0.058 0.000 0.637 28 V HN 0.976 nan 8.190 nan 0.000 0.444 29 N N 0.407 119.174 118.700 0.112 0.000 2.094 29 N HA -0.224 4.490 4.740 -0.043 0.000 0.191 29 N C 1.812 177.404 175.510 0.137 0.000 1.023 29 N CA 2.125 55.250 53.050 0.125 0.000 0.857 29 N CB -0.229 38.308 38.487 0.083 0.000 1.013 29 N HN 0.634 nan 8.380 nan 0.000 0.426 30 E N -1.465 118.798 120.200 0.106 0.000 2.106 30 E HA -0.216 4.109 4.350 -0.043 0.000 0.192 30 E C 1.542 178.203 176.600 0.102 0.000 0.984 30 E CA 0.950 57.388 56.400 0.063 0.000 0.806 30 E CB -0.279 29.451 29.700 0.049 0.000 0.750 30 E HN 0.522 nan 8.360 nan 0.000 0.458 31 Y N 0.686 121.024 120.300 0.063 0.000 2.242 31 Y HA -0.237 4.288 4.550 -0.041 0.000 0.291 31 Y C 2.301 178.264 175.900 0.104 0.000 1.137 31 Y CA 1.954 60.096 58.100 0.070 0.000 1.181 31 Y CB -0.234 38.267 38.460 0.068 0.000 0.989 31 Y HN 0.098 nan 8.280 nan 0.000 0.527 32 H N -0.621 118.442 119.070 -0.011 0.000 2.326 32 H HA -0.120 4.411 4.556 -0.042 0.000 0.301 32 H C 1.997 177.295 175.328 -0.051 0.000 1.081 32 H CA 2.354 58.366 56.048 -0.059 0.000 1.334 32 H CB -0.086 29.703 29.762 0.046 0.000 1.385 32 H HN 0.195 nan 8.280 nan 0.000 0.504 33 M N -0.169 119.422 119.600 -0.015 0.000 2.132 33 M HA -0.059 4.395 4.480 -0.043 0.000 0.263 33 M C 2.039 178.393 176.300 0.091 0.000 1.065 33 M CA 1.177 56.504 55.300 0.045 0.000 1.122 33 M CB -0.561 32.068 32.600 0.048 0.000 1.365 33 M HN 0.336 nan 8.290 nan 0.000 0.411 34 L N -0.976 120.227 121.223 -0.033 0.000 2.558 34 L HA -0.010 4.305 4.340 -0.043 0.000 0.225 34 L C 2.282 179.092 176.870 -0.100 0.000 1.128 34 L CA 0.072 54.908 54.840 -0.007 0.000 0.868 34 L CB -0.595 41.444 42.059 -0.033 0.000 1.006 34 L HN 0.314 nan 8.230 nan 0.000 0.454 35 K N 1.407 121.654 120.400 -0.256 0.000 2.052 35 K HA -0.275 4.020 4.320 -0.043 0.000 0.215 35 K C 2.310 178.789 176.600 -0.201 0.000 1.053 35 K CA 2.366 58.422 56.287 -0.385 0.000 0.934 35 K CB -0.072 32.105 32.500 -0.539 0.000 0.717 35 K HN 0.388 nan 8.250 nan 0.000 0.450 36 S N 0.018 115.627 115.700 -0.151 0.000 2.447 36 S HA -0.085 4.359 4.470 -0.043 0.000 0.233 36 S C 1.554 176.109 174.600 -0.075 0.000 1.006 36 S CA 0.648 58.785 58.200 -0.105 0.000 0.957 36 S CB 0.041 63.178 63.200 -0.106 0.000 0.773 36 S HN 0.318 nan 8.310 nan 0.000 0.507 37 Q N 0.496 120.263 119.800 -0.056 0.000 2.403 37 Q HA 0.380 4.694 4.340 -0.043 0.000 0.203 37 Q C 2.147 178.095 176.000 -0.087 0.000 0.932 37 Q CA 0.569 56.339 55.803 -0.054 0.000 0.945 37 Q CB -0.205 28.529 28.738 -0.007 0.000 1.045 37 Q HN 0.707 nan 8.270 nan 0.000 0.511 38 A N 1.429 124.200 122.820 -0.082 0.000 1.971 38 A HA -0.297 3.998 4.320 -0.043 0.000 0.222 38 A C 2.173 179.713 177.584 -0.072 0.000 1.182 38 A CA 1.959 53.953 52.037 -0.073 0.000 0.649 38 A CB -0.472 18.501 19.000 -0.045 0.000 0.818 38 A HN 0.303 nan 8.150 nan 0.000 0.458 39 R N -0.641 119.821 120.500 -0.063 0.000 2.062 39 R HA -0.115 4.199 4.340 -0.043 0.000 0.231 39 R C 1.947 178.206 176.300 -0.068 0.000 1.136 39 R CA 1.550 57.619 56.100 -0.052 0.000 0.948 39 R CB -0.291 29.984 30.300 -0.041 0.000 0.845 39 R HN 0.601 nan 8.270 nan 0.000 0.430 40 N N 0.611 119.260 118.700 -0.086 0.000 2.188 40 N HA -0.133 4.582 4.740 -0.043 0.000 0.184 40 N C 1.918 177.332 175.510 -0.159 0.000 1.018 40 N CA 1.224 54.213 53.050 -0.101 0.000 0.858 40 N CB -0.083 38.348 38.487 -0.092 0.000 0.989 40 N HN 0.305 nan 8.380 nan 0.000 0.426 41 I N 1.406 121.836 120.570 -0.233 0.000 2.179 41 I HA -0.294 3.851 4.170 -0.043 0.000 0.242 41 I C 2.695 178.669 176.117 -0.238 0.000 1.088 41 I CA 1.134 62.182 61.300 -0.419 0.000 1.357 41 I CB -0.279 37.410 38.000 -0.518 0.000 1.051 41 I HN 0.199 nan 8.210 nan 0.000 0.409 42 Q N 1.374 121.100 119.800 -0.123 0.000 2.084 42 Q HA -0.243 4.071 4.340 -0.043 0.000 0.202 42 Q C 2.175 178.163 176.000 -0.021 0.000 0.978 42 Q CA 1.598 57.373 55.803 -0.045 0.000 0.844 42 Q CB 0.077 28.801 28.738 -0.023 0.000 0.898 42 Q HN 0.400 nan 8.270 nan 0.000 0.426 43 K N 0.132 120.512 120.400 -0.034 0.000 2.063 43 K HA -0.155 4.140 4.320 -0.043 0.000 0.208 43 K C 2.068 178.675 176.600 0.012 0.000 1.048 43 K CA 1.541 57.826 56.287 -0.003 0.000 0.928 43 K CB -0.132 32.352 32.500 -0.027 0.000 0.713 43 K HN 0.314 nan 8.250 nan 0.000 0.442 44 I N 0.521 121.070 120.570 -0.034 0.000 2.142 44 I HA -0.277 3.867 4.170 -0.043 0.000 0.240 44 I C 2.219 178.398 176.117 0.102 0.000 1.078 44 I CA 1.357 62.665 61.300 0.014 0.000 1.343 44 I CB -0.611 37.395 38.000 0.010 0.000 1.046 44 I HN 0.180 nan 8.210 nan 0.000 0.405 45 T N 0.640 115.250 114.554 0.094 0.000 2.684 45 T HA -0.142 4.182 4.350 -0.043 0.000 0.267 45 T C 1.953 176.699 174.700 0.076 0.000 1.036 45 T CA 1.354 63.521 62.100 0.112 0.000 1.148 45 T CB -0.342 68.589 68.868 0.104 0.000 0.863 45 T HN 0.108 nan 8.240 nan 0.000 0.436 46 V N 0.536 120.492 119.914 0.068 0.000 2.759 46 V HA 0.046 4.141 4.120 -0.043 0.000 0.256 46 V C 0.997 177.131 176.094 0.067 0.000 1.080 46 V CA 0.326 62.658 62.300 0.054 0.000 1.101 46 V CB -0.857 30.995 31.823 0.047 0.000 0.698 46 V HN 0.402 nan 8.190 nan 0.000 0.477 47 F N 2.483 122.381 119.950 -0.087 0.000 2.602 47 F HA 0.053 4.555 4.527 -0.041 0.000 0.385 47 F C 0.866 176.563 175.800 -0.171 0.000 1.063 47 F CA -0.206 57.712 58.000 -0.136 0.000 1.233 47 F CB -0.003 38.874 39.000 -0.206 0.000 1.067 47 F HN 0.082 nan 8.300 nan 0.000 0.564 48 N N 5.882 124.281 118.700 -0.502 0.000 2.399 48 N HA -0.026 4.688 4.740 -0.043 0.000 0.259 48 N C 0.576 175.829 175.510 -0.428 0.000 1.160 48 N CA -0.075 52.748 53.050 -0.377 0.000 0.946 48 N CB 0.613 38.912 38.487 -0.314 0.000 1.156 48 N HN 0.527 nan 8.380 nan 0.000 0.489 49 K N 2.390 122.625 120.400 -0.275 0.000 2.439 49 K HA -0.042 4.252 4.320 -0.043 0.000 0.197 49 K C 0.591 177.136 176.600 -0.093 0.000 1.041 49 K CA 0.611 56.760 56.287 -0.230 0.000 0.970 49 K CB 0.339 32.703 32.500 -0.225 0.000 0.773 49 K HN 0.581 nan 8.250 nan 0.000 0.479 50 D N 1.018 121.356 120.400 -0.103 0.000 2.137 50 D HA -0.039 4.575 4.640 -0.043 0.000 0.202 50 D C 1.900 178.168 176.300 -0.054 0.000 0.970 50 D CA 0.567 54.528 54.000 -0.064 0.000 0.837 50 D CB 0.138 40.901 40.800 -0.063 0.000 0.981 50 D HN 0.034 nan 8.370 nan 0.000 0.475 51 I N 0.873 121.394 120.570 -0.081 0.000 2.286 51 I HA -0.215 3.930 4.170 -0.043 0.000 0.248 51 I C 2.317 178.440 176.117 0.010 0.000 1.115 51 I CA 0.708 61.976 61.300 -0.053 0.000 1.392 51 I CB -1.025 36.916 38.000 -0.098 0.000 1.065 51 I HN -0.081 nan 8.210 nan 0.000 0.418 52 F N 1.939 121.795 119.950 -0.156 0.000 2.102 52 F HA -0.171 4.331 4.527 -0.043 0.000 0.298 52 F C 2.483 178.246 175.800 -0.063 0.000 1.105 52 F CA 1.398 59.348 58.000 -0.084 0.000 1.239 52 F CB -0.524 38.436 39.000 -0.066 0.000 0.991 52 F HN -0.185 nan 8.300 nan 0.000 0.474 53 V N -0.673 119.177 119.914 -0.106 0.000 2.332 53 V HA -0.321 3.774 4.120 -0.043 0.000 0.248 53 V C 2.679 178.683 176.094 -0.150 0.000 1.055 53 V CA 2.040 64.232 62.300 -0.179 0.000 1.038 53 V CB -1.222 30.552 31.823 -0.082 0.000 0.651 53 V HN 0.507 nan 8.190 nan 0.000 0.450 54 S N -0.512 115.137 115.700 -0.085 0.000 2.356 54 S HA -0.141 4.304 4.470 -0.043 0.000 0.223 54 S C 1.959 176.539 174.600 -0.033 0.000 1.032 54 S CA 1.626 59.800 58.200 -0.044 0.000 1.005 54 S CB -0.303 62.885 63.200 -0.020 0.000 0.867 54 S HN 0.501 nan 8.310 nan 0.000 0.449 55 L N 1.009 122.209 121.223 -0.038 0.000 2.012 55 L HA -0.090 4.225 4.340 -0.043 0.000 0.210 55 L C 2.548 179.431 176.870 0.021 0.000 1.073 55 L CA 1.309 56.174 54.840 0.041 0.000 0.748 55 L CB -0.739 41.409 42.059 0.148 0.000 0.891 55 L HN 0.243 nan 8.230 nan 0.000 0.431 56 V N -0.074 119.725 119.914 -0.193 0.000 2.332 56 V HA -0.304 3.791 4.120 -0.043 0.000 0.248 56 V C 2.477 178.576 176.094 0.008 0.000 1.055 56 V CA 1.791 64.015 62.300 -0.128 0.000 1.038 56 V CB -0.565 31.049 31.823 -0.349 0.000 0.651 56 V HN 0.430 nan 8.190 nan 0.000 0.450 57 K N 0.123 120.508 120.400 -0.025 0.000 2.026 57 K HA -0.228 4.067 4.320 -0.043 0.000 0.208 57 K C 2.299 178.937 176.600 0.063 0.000 1.048 57 K CA 1.689 57.987 56.287 0.019 0.000 0.929 57 K CB -0.274 32.224 32.500 -0.004 0.000 0.713 57 K HN 0.330 nan 8.250 nan 0.000 0.439 58 K N 1.265 121.701 120.400 0.061 0.000 2.074 58 K HA -0.247 4.048 4.320 -0.043 0.000 0.209 58 K C 1.908 178.580 176.600 0.119 0.000 1.048 58 K CA 1.940 58.270 56.287 0.073 0.000 0.926 58 K CB -0.112 32.431 32.500 0.072 0.000 0.713 58 K HN 0.072 nan 8.250 nan 0.000 0.444 59 N N 0.700 119.520 118.700 0.199 0.000 2.084 59 N HA -0.199 4.515 4.740 -0.043 0.000 0.190 59 N C 1.754 177.496 175.510 0.387 0.000 1.030 59 N CA 1.523 54.781 53.050 0.347 0.000 0.849 59 N CB -0.022 38.717 38.487 0.421 0.000 1.012 59 N HN 0.138 nan 8.380 nan 0.000 0.423 60 K N 0.682 121.273 120.400 0.318 0.000 2.074 60 K HA -0.264 4.030 4.320 -0.043 0.000 0.209 60 K C 1.792 178.544 176.600 0.254 0.000 1.048 60 K CA 1.895 58.393 56.287 0.351 0.000 0.926 60 K CB -0.102 32.510 32.500 0.185 0.000 0.713 60 K HN 0.263 nan 8.250 nan 0.000 0.444 61 K N 0.301 120.779 120.400 0.130 0.000 2.097 61 K HA -0.106 4.189 4.320 -0.043 0.000 0.205 61 K C 2.080 178.665 176.600 -0.025 0.000 1.050 61 K CA 1.249 57.568 56.287 0.054 0.000 0.938 61 K CB -0.219 32.294 32.500 0.023 0.000 0.718 61 K HN 0.041 nan 8.250 nan 0.000 0.442 62 R N -0.998 119.434 120.500 -0.113 0.000 2.119 62 R HA 0.114 4.429 4.340 -0.043 0.000 0.222 62 R C 1.031 176.976 176.300 -0.593 0.000 1.088 62 R CA 1.227 57.078 56.100 -0.414 0.000 0.984 62 R CB 0.022 29.919 30.300 -0.673 0.000 0.884 62 R HN 0.339 nan 8.270 nan 0.000 0.447 63 F N -2.635 117.290 119.950 -0.041 0.000 2.752 63 F HA 0.211 4.713 4.527 -0.041 0.000 0.310 63 F C 0.372 175.842 175.800 -0.550 0.000 1.097 63 F CA -0.197 57.618 58.000 -0.307 0.000 1.238 63 F CB 0.756 39.494 39.000 -0.436 0.000 1.061 63 F HN -0.161 nan 8.300 nan 0.000 0.591 64 F N -0.510 119.550 119.950 0.183 0.000 2.790 64 F HA 0.161 4.662 4.527 -0.043 0.000 0.371 64 F C 1.759 177.601 175.800 0.070 0.000 1.293 64 F CA -0.463 57.608 58.000 0.119 0.000 1.205 64 F CB -0.201 38.868 39.000 0.116 0.000 1.047 64 F HN -0.133 nan 8.300 nan 0.000 0.510 65 S N -0.371 115.424 115.700 0.159 0.000 2.387 65 S HA -0.272 4.173 4.470 -0.043 0.000 0.230 65 S C 1.596 176.255 174.600 0.098 0.000 1.035 65 S CA 1.869 60.130 58.200 0.101 0.000 1.014 65 S CB -0.492 62.733 63.200 0.043 0.000 0.836 65 S HN 0.583 nan 8.310 nan 0.000 0.466 66 D N 1.225 121.686 120.400 0.102 0.000 2.378 66 D HA 0.002 4.617 4.640 -0.043 0.000 0.227 66 D C 0.103 176.461 176.300 0.098 0.000 1.012 66 D CA 0.117 54.167 54.000 0.085 0.000 0.905 66 D CB -0.392 40.451 40.800 0.071 0.000 0.895 66 D HN 0.342 nan 8.370 nan 0.000 0.532 67 V N 2.149 122.141 119.914 0.131 0.000 2.368 67 V HA 0.059 4.154 4.120 -0.043 0.000 0.266 67 V C 0.173 176.308 176.094 0.068 0.000 1.045 67 V CA -0.770 61.593 62.300 0.105 0.000 0.899 67 V CB 0.889 32.783 31.823 0.119 0.000 1.006 67 V HN 0.085 nan 8.190 nan 0.000 0.470 68 N N 4.713 123.441 118.700 0.047 0.000 2.482 68 N HA 0.349 5.064 4.740 -0.043 0.000 0.242 68 N C -0.135 175.391 175.510 0.026 0.000 1.100 68 N CA -0.013 53.058 53.050 0.035 0.000 0.946 68 N CB 1.244 39.748 38.487 0.028 0.000 1.227 68 N HN 0.786 nan 8.380 nan 0.000 0.508 69 T N -1.648 112.921 114.554 0.026 0.000 2.923 69 T HA 0.328 4.653 4.350 -0.043 0.000 0.311 69 T C -0.007 174.704 174.700 0.019 0.000 1.183 69 T CA -0.816 61.296 62.100 0.019 0.000 1.020 69 T CB 1.311 70.188 68.868 0.015 0.000 1.165 69 T HN 0.073 nan 8.240 nan 0.000 0.482 70 S N 1.056 116.765 115.700 0.015 0.000 2.562 70 S HA 0.409 4.854 4.470 -0.043 0.000 0.281 70 S C 1.707 176.312 174.600 0.009 0.000 1.333 70 S CA -0.268 57.939 58.200 0.012 0.000 1.052 70 S CB 0.810 64.016 63.200 0.010 0.000 0.884 70 S HN 0.949 nan 8.310 nan 0.000 0.506 71 A N 2.545 125.369 122.820 0.007 0.000 2.070 71 A HA -0.073 4.222 4.320 -0.043 0.000 0.220 71 A C 2.298 179.879 177.584 -0.005 0.000 1.159 71 A CA 1.659 53.696 52.037 0.001 0.000 0.656 71 A CB -0.731 18.269 19.000 -0.000 0.000 0.800 71 A HN 0.770 nan 8.150 nan 0.000 0.453 72 S N -0.628 115.071 115.700 -0.001 0.000 2.387 72 S HA -0.158 4.286 4.470 -0.043 0.000 0.226 72 S C 1.866 176.467 174.600 0.002 0.000 1.026 72 S CA 1.441 59.640 58.200 -0.001 0.000 0.972 72 S CB -0.267 62.935 63.200 0.002 0.000 0.814 72 S HN 0.643 nan 8.310 nan 0.000 0.477 73 E N 0.013 120.217 120.200 0.007 0.000 2.106 73 E HA -0.076 4.248 4.350 -0.043 0.000 0.192 73 E C 1.813 178.422 176.600 0.015 0.000 0.984 73 E CA 1.277 57.685 56.400 0.014 0.000 0.806 73 E CB -0.050 29.660 29.700 0.016 0.000 0.750 73 E HN 0.493 nan 8.360 nan 0.000 0.458 74 I N 1.309 121.882 120.570 0.004 0.000 2.202 74 I HA -0.226 3.919 4.170 -0.043 0.000 0.242 74 I C 2.374 178.459 176.117 -0.052 0.000 1.091 74 I CA 1.338 62.632 61.300 -0.010 0.000 1.368 74 I CB -1.272 36.716 38.000 -0.021 0.000 1.058 74 I HN 0.124 nan 8.210 nan 0.000 0.410 75 K N 0.791 121.165 120.400 -0.044 0.000 2.044 75 K HA -0.268 4.026 4.320 -0.043 0.000 0.210 75 K C 2.036 178.619 176.600 -0.030 0.000 1.049 75 K CA 2.089 58.347 56.287 -0.048 0.000 0.927 75 K CB -0.227 32.257 32.500 -0.027 0.000 0.713 75 K HN 0.283 nan 8.250 nan 0.000 0.443 76 D N 0.356 120.753 120.400 -0.005 0.000 2.117 76 D HA -0.177 4.438 4.640 -0.043 0.000 0.197 76 D C 1.906 178.226 176.300 0.034 0.000 0.987 76 D CA 1.139 55.150 54.000 0.017 0.000 0.829 76 D CB 0.127 40.941 40.800 0.023 0.000 0.961 76 D HN 0.242 nan 8.370 nan 0.000 0.460 77 R N 0.136 120.658 120.500 0.037 0.000 2.083 77 R HA -0.116 4.198 4.340 -0.043 0.000 0.237 77 R C 2.692 179.018 176.300 0.044 0.000 1.137 77 R CA 1.047 57.209 56.100 0.102 0.000 0.951 77 R CB -0.285 30.120 30.300 0.176 0.000 0.851 77 R HN 0.330 nan 8.270 nan 0.000 0.434 78 I N 0.996 121.429 120.570 -0.230 0.000 2.090 78 I HA -0.312 3.833 4.170 -0.043 0.000 0.236 78 I C 2.403 178.575 176.117 0.091 0.000 1.064 78 I CA 1.447 62.501 61.300 -0.410 0.000 1.324 78 I CB -0.416 37.338 38.000 -0.409 0.000 1.044 78 I HN 0.160 nan 8.210 nan 0.000 0.399 79 L N 0.018 121.296 121.223 0.091 0.000 2.127 79 L HA -0.221 4.094 4.340 -0.043 0.000 0.211 79 L C 2.692 179.649 176.870 0.144 0.000 1.089 79 L CA 1.130 56.057 54.840 0.144 0.000 0.757 79 L CB -0.666 41.432 42.059 0.065 0.000 0.899 79 L HN 0.236 nan 8.230 nan 0.000 0.434 80 S N -1.071 114.698 115.700 0.115 0.000 2.368 80 S HA -0.230 4.215 4.470 -0.043 0.000 0.225 80 S C 1.884 176.550 174.600 0.109 0.000 1.030 80 S CA 1.271 59.532 58.200 0.101 0.000 0.999 80 S CB -0.365 62.902 63.200 0.111 0.000 0.844 80 S HN 0.390 nan 8.310 nan 0.000 0.459 81 Y N 0.994 121.339 120.300 0.075 0.000 2.200 81 Y HA -0.022 4.502 4.550 -0.043 0.000 0.290 81 Y C 1.507 177.348 175.900 -0.098 0.000 1.137 81 Y CA 1.099 59.212 58.100 0.021 0.000 1.163 81 Y CB -0.415 38.115 38.460 0.116 0.000 0.988 81 Y HN 0.233 nan 8.280 nan 0.000 0.518 82 F N -1.172 118.798 119.950 0.033 0.000 2.771 82 F HA -0.048 4.453 4.527 -0.042 0.000 0.299 82 F C 1.867 177.597 175.800 -0.117 0.000 1.177 82 F CA 0.996 58.968 58.000 -0.048 0.000 1.450 82 F CB 0.029 39.041 39.000 0.019 0.000 1.114 82 F HN -0.080 nan 8.300 nan 0.000 0.587 83 S N -1.103 114.578 115.700 -0.031 0.000 2.780 83 S HA 0.026 4.470 4.470 -0.043 0.000 0.248 83 S C 1.607 176.092 174.600 -0.192 0.000 1.036 83 S CA -0.429 57.709 58.200 -0.103 0.000 1.061 83 S CB 0.101 63.278 63.200 -0.038 0.000 1.037 83 S HN 0.393 nan 8.310 nan 0.000 0.584 84 K N 1.033 121.281 120.400 -0.253 0.000 2.555 84 K HA -0.013 4.282 4.320 -0.043 0.000 0.193 84 K C 1.107 177.533 176.600 -0.289 0.000 1.032 84 K CA 0.864 57.007 56.287 -0.240 0.000 1.004 84 K CB -0.053 32.305 32.500 -0.237 0.000 0.804 84 K HN 0.125 nan 8.250 nan 0.000 0.496 85 Q N 1.037 120.604 119.800 -0.388 0.000 2.083 85 Q HA -0.097 4.218 4.340 -0.043 0.000 0.198 85 Q C 2.085 177.819 176.000 -0.444 0.000 0.969 85 Q CA 2.025 57.548 55.803 -0.467 0.000 0.838 85 Q CB -0.782 27.447 28.738 -0.849 0.000 0.900 85 Q HN 0.586 nan 8.270 nan 0.000 0.436 86 T N -1.948 112.376 114.554 -0.384 0.000 3.052 86 T HA -0.173 4.151 4.350 -0.043 0.000 0.270 86 T C 1.358 175.887 174.700 -0.285 0.000 1.147 86 T CA 1.276 63.192 62.100 -0.307 0.000 1.089 86 T CB -0.067 68.683 68.868 -0.198 0.000 0.875 86 T HN 0.301 nan 8.240 nan 0.000 0.541 87 Q N -0.054 119.584 119.800 -0.270 0.000 2.127 87 Q HA 0.223 4.537 4.340 -0.043 0.000 0.222 87 Q C -0.515 175.386 176.000 -0.163 0.000 0.794 87 Q CA -0.123 55.591 55.803 -0.148 0.000 1.010 87 Q CB 1.411 30.122 28.738 -0.044 0.000 1.170 87 Q HN 0.394 nan 8.270 nan 0.000 0.479 88 T N -0.052 114.291 114.554 -0.352 0.000 2.779 88 T HA 0.301 4.626 4.350 -0.043 0.000 0.280 88 T C -0.458 173.990 174.700 -0.420 0.000 0.987 88 T CA -0.354 61.607 62.100 -0.231 0.000 0.966 88 T CB 0.732 69.492 68.868 -0.179 0.000 0.933 88 T HN 0.105 nan 8.240 nan 0.000 0.442 89 Y N 0.472 120.736 120.300 -0.060 0.000 2.444 89 Y HA 0.285 4.809 4.550 -0.043 0.000 0.252 89 Y C 1.477 177.341 175.900 -0.060 0.000 1.091 89 Y CA -0.711 57.354 58.100 -0.057 0.000 1.276 89 Y CB 0.394 38.830 38.460 -0.040 0.000 1.170 89 Y HN 0.485 nan 8.280 nan 0.000 0.517 90 N N 2.117 120.863 118.700 0.077 0.000 2.452 90 N HA -0.042 4.673 4.740 -0.043 0.000 0.266 90 N C 0.994 176.474 175.510 -0.050 0.000 1.209 90 N CA 0.238 53.304 53.050 0.026 0.000 0.929 90 N CB 0.658 39.164 38.487 0.032 0.000 1.063 90 N HN 0.117 nan 8.380 nan 0.000 0.472 91 I N 3.724 124.244 120.570 -0.082 0.000 2.226 91 I HA -0.164 3.981 4.170 -0.043 0.000 0.245 91 I C 2.284 178.250 176.117 -0.251 0.000 1.100 91 I CA 1.117 62.268 61.300 -0.249 0.000 1.374 91 I CB -1.704 36.164 38.000 -0.221 0.000 1.057 91 I HN 0.671 nan 8.210 nan 0.000 0.413 92 G N 1.051 109.846 108.800 -0.009 0.000 2.421 92 G HA2 -0.248 3.687 3.960 -0.043 0.000 0.216 92 G HA3 -0.248 3.687 3.960 -0.043 0.000 0.216 92 G C 1.817 176.772 174.900 0.092 0.000 1.171 92 G CA 0.485 45.663 45.100 0.131 0.000 0.775 92 G HN 0.349 nan 8.290 nan 0.000 0.543 93 K N -0.144 120.273 120.400 0.028 0.000 2.097 93 K HA 0.072 4.366 4.320 -0.043 0.000 0.206 93 K C 2.529 179.132 176.600 0.006 0.000 1.049 93 K CA 0.679 56.981 56.287 0.026 0.000 0.933 93 K CB -0.287 32.218 32.500 0.009 0.000 0.717 93 K HN 0.267 nan 8.250 nan 0.000 0.442 94 L N -0.139 121.040 121.223 -0.073 0.000 2.017 94 L HA -0.188 4.127 4.340 -0.043 0.000 0.208 94 L C 2.282 179.153 176.870 0.003 0.000 1.073 94 L CA 1.169 55.950 54.840 -0.099 0.000 0.745 94 L CB -0.429 41.493 42.059 -0.228 0.000 0.894 94 L HN 0.073 nan 8.230 nan 0.000 0.432 95 F N 0.172 120.139 119.950 0.029 0.000 2.161 95 F HA -0.216 4.287 4.527 -0.040 0.000 0.300 95 F C 2.678 178.496 175.800 0.030 0.000 1.089 95 F CA 1.527 59.539 58.000 0.020 0.000 1.282 95 F CB -1.335 37.669 39.000 0.006 0.000 1.010 95 F HN 0.038 nan 8.300 nan 0.000 0.485 96 T N 0.482 115.169 114.554 0.223 0.000 2.737 96 T HA -0.148 4.176 4.350 -0.043 0.000 0.265 96 T C 2.253 177.050 174.700 0.162 0.000 1.038 96 T CA 1.462 63.657 62.100 0.160 0.000 1.144 96 T CB -0.503 68.439 68.868 0.123 0.000 0.866 96 T HN 0.145 nan 8.240 nan 0.000 0.434 97 I N 0.590 121.242 120.570 0.136 0.000 2.226 97 I HA -0.143 4.002 4.170 -0.043 0.000 0.245 97 I C 2.223 178.416 176.117 0.127 0.000 1.100 97 I CA 1.292 62.661 61.300 0.116 0.000 1.374 97 I CB -0.357 37.623 38.000 -0.032 0.000 1.057 97 I HN 0.222 nan 8.210 nan 0.000 0.413 98 I N 0.419 121.075 120.570 0.143 0.000 2.226 98 I HA -0.301 3.843 4.170 -0.043 0.000 0.245 98 I C 2.622 178.779 176.117 0.067 0.000 1.100 98 I CA 1.516 62.877 61.300 0.102 0.000 1.374 98 I CB -0.412 37.640 38.000 0.086 0.000 1.057 98 I HN 0.320 nan 8.210 nan 0.000 0.413 99 E N 1.641 121.900 120.200 0.098 0.000 2.031 99 E HA -0.224 4.101 4.350 -0.043 0.000 0.193 99 E C 2.353 179.000 176.600 0.078 0.000 0.994 99 E CA 1.378 57.822 56.400 0.073 0.000 0.800 99 E CB -0.096 29.654 29.700 0.084 0.000 0.752 99 E HN 0.435 nan 8.360 nan 0.000 0.447 100 L N 0.405 121.711 121.223 0.139 0.000 2.046 100 L HA -0.202 4.112 4.340 -0.043 0.000 0.208 100 L C 2.875 179.758 176.870 0.022 0.000 1.077 100 L CA 1.415 56.366 54.840 0.185 0.000 0.747 100 L CB -0.602 41.697 42.059 0.400 0.000 0.896 100 L HN 0.238 nan 8.230 nan 0.000 0.432 101 Q N -0.181 119.630 119.800 0.018 0.000 2.096 101 Q HA -0.187 4.128 4.340 -0.043 0.000 0.204 101 Q C 2.444 178.364 176.000 -0.135 0.000 0.982 101 Q CA 1.911 57.643 55.803 -0.118 0.000 0.850 101 Q CB -0.150 28.569 28.738 -0.031 0.000 0.901 101 Q HN 0.454 nan 8.270 nan 0.000 0.422 102 S N 0.218 115.870 115.700 -0.079 0.000 2.382 102 S HA -0.118 4.327 4.470 -0.043 0.000 0.228 102 S C 2.104 176.645 174.600 -0.099 0.000 1.027 102 S CA 1.096 59.236 58.200 -0.100 0.000 0.991 102 S CB -0.205 62.959 63.200 -0.060 0.000 0.823 102 S HN 0.154 nan 8.310 nan 0.000 0.469 103 V N 2.041 121.921 119.914 -0.057 0.000 2.343 103 V HA -0.153 3.941 4.120 -0.043 0.000 0.247 103 V C 2.149 178.222 176.094 -0.035 0.000 1.051 103 V CA 1.480 63.769 62.300 -0.017 0.000 1.036 103 V CB -0.700 31.146 31.823 0.039 0.000 0.654 103 V HN 0.416 nan 8.190 nan 0.000 0.451 104 L N -0.756 120.386 121.223 -0.134 0.000 2.005 104 L HA -0.118 4.196 4.340 -0.043 0.000 0.207 104 L C 2.512 179.218 176.870 -0.274 0.000 1.072 104 L CA 1.112 55.863 54.840 -0.148 0.000 0.744 104 L CB -0.672 41.162 42.059 -0.374 0.000 0.895 104 L HN 0.157 nan 8.230 nan 0.000 0.433 105 V N 0.127 119.708 119.914 -0.556 0.000 2.282 105 V HA -0.314 3.781 4.120 -0.043 0.000 0.249 105 V C 2.692 178.566 176.094 -0.366 0.000 1.057 105 V CA 2.549 64.232 62.300 -1.029 0.000 1.032 105 V CB -0.927 30.398 31.823 -0.831 0.000 0.645 105 V HN 0.708 nan 8.190 nan 0.000 0.447 106 T N -3.100 111.360 114.554 -0.156 0.000 3.054 106 T HA -0.070 4.254 4.350 -0.043 0.000 0.259 106 T C 1.500 176.236 174.700 0.061 0.000 1.092 106 T CA 1.412 63.503 62.100 -0.014 0.000 1.121 106 T CB -0.049 68.809 68.868 -0.015 0.000 0.912 106 T HN 0.613 nan 8.240 nan 0.000 0.489 107 T N -2.727 111.876 114.554 0.082 0.000 2.986 107 T HA 0.220 4.545 4.350 -0.043 0.000 0.264 107 T C 1.414 176.232 174.700 0.196 0.000 0.964 107 T CA -0.320 61.858 62.100 0.130 0.000 0.895 107 T CB -0.639 68.290 68.868 0.102 0.000 1.163 107 T HN 0.233 nan 8.240 nan 0.000 0.517 108 Y N 3.033 123.427 120.300 0.156 0.000 2.114 108 Y HA -0.166 4.358 4.550 -0.043 0.000 0.282 108 Y C 2.483 178.556 175.900 0.288 0.000 1.165 108 Y CA 2.399 60.654 58.100 0.257 0.000 1.148 108 Y CB -0.699 37.991 38.460 0.383 0.000 0.972 108 Y HN 0.230 nan 8.280 nan 0.000 0.504 109 T N 0.112 114.909 114.554 0.406 0.000 2.720 109 T HA -0.191 4.133 4.350 -0.043 0.000 0.268 109 T C 1.405 176.199 174.700 0.156 0.000 1.037 109 T CA 1.672 63.949 62.100 0.295 0.000 1.144 109 T CB -0.351 68.699 68.868 0.304 0.000 0.864 109 T HN 0.420 nan 8.240 nan 0.000 0.444 110 D N 0.513 121.006 120.400 0.155 0.000 2.183 110 D HA -0.009 4.605 4.640 -0.043 0.000 0.203 110 D C 1.962 178.376 176.300 0.191 0.000 0.969 110 D CA 0.688 54.776 54.000 0.147 0.000 0.842 110 D CB 0.024 40.907 40.800 0.138 0.000 0.957 110 D HN 0.304 nan 8.370 nan 0.000 0.484 111 I N 0.120 120.771 120.570 0.135 0.000 2.368 111 I HA -0.046 4.098 4.170 -0.043 0.000 0.238 111 I C 2.378 178.623 176.117 0.213 0.000 1.076 111 I CA 0.751 62.153 61.300 0.170 0.000 1.397 111 I CB -0.917 37.171 38.000 0.148 0.000 1.141 111 I HN -0.034 nan 8.210 nan 0.000 0.430 112 L N -0.099 121.062 121.223 -0.103 0.000 2.515 112 L HA 0.244 4.558 4.340 -0.043 0.000 0.223 112 L C 2.457 179.248 176.870 -0.133 0.000 1.079 112 L CA 0.606 55.358 54.840 -0.147 0.000 0.857 112 L CB -0.615 41.191 42.059 -0.421 0.000 1.050 112 L HN 0.210 nan 8.230 nan 0.000 0.476 113 G N 0.556 109.239 108.800 -0.194 0.000 2.421 113 G HA2 -0.206 3.729 3.960 -0.043 0.000 0.216 113 G HA3 -0.206 3.729 3.960 -0.043 0.000 0.216 113 G C 1.540 176.508 174.900 0.112 0.000 1.171 113 G CA 0.928 46.075 45.100 0.079 0.000 0.775 113 G HN 0.121 nan 8.290 nan 0.000 0.543 114 V N 1.297 121.261 119.914 0.084 0.000 2.453 114 V HA -0.165 3.929 4.120 -0.043 0.000 0.252 114 V C 2.801 178.934 176.094 0.064 0.000 1.068 114 V CA 1.323 63.654 62.300 0.052 0.000 1.070 114 V CB -0.415 31.397 31.823 -0.018 0.000 0.664 114 V HN 0.384 nan 8.190 nan 0.000 0.461 115 L N 0.766 122.058 121.223 0.115 0.000 2.447 115 L HA -0.113 4.201 4.340 -0.043 0.000 0.225 115 L C 1.894 178.918 176.870 0.256 0.000 1.148 115 L CA 1.642 56.600 54.840 0.197 0.000 0.808 115 L CB -0.894 41.319 42.059 0.257 0.000 0.928 115 L HN 0.588 nan 8.230 nan 0.000 0.448 116 T N -1.962 112.703 114.554 0.185 0.000 3.260 116 T HA 0.477 4.802 4.350 -0.043 0.000 0.254 116 T C 0.144 174.889 174.700 0.076 0.000 0.951 116 T CA -0.477 61.707 62.100 0.139 0.000 0.918 116 T CB -0.560 68.393 68.868 0.141 0.000 1.098 116 T HN 0.259 nan 8.240 nan 0.000 0.563 131 V N 0.923 120.832 119.914 -0.008 0.000 2.255 131 V HA -0.198 3.897 4.120 -0.043 0.000 0.247 131 V C 2.581 178.680 176.094 0.008 0.000 1.051 131 V CA 2.572 64.878 62.300 0.010 0.000 1.018 131 V CB -1.969 29.863 31.823 0.014 0.000 0.641 131 V HN 0.444 nan 8.190 nan 0.000 0.445 132 T N 0.296 114.853 114.554 0.004 0.000 2.969 132 T HA -0.213 4.112 4.350 -0.043 0.000 0.271 132 T C 1.821 176.522 174.700 0.002 0.000 1.127 132 T CA 1.788 63.890 62.100 0.004 0.000 1.102 132 T CB -0.822 68.048 68.868 0.003 0.000 0.855 132 T HN 0.790 nan 8.240 nan 0.000 0.536 133 S N 0.961 116.662 115.700 0.002 0.000 2.377 133 S HA 0.108 4.553 4.470 -0.043 0.000 0.223 133 S C 1.867 176.463 174.600 -0.007 0.000 1.030 133 S CA 0.543 58.745 58.200 0.002 0.000 0.970 133 S CB -0.521 62.685 63.200 0.010 0.000 0.830 133 S HN 0.359 nan 8.310 nan 0.000 0.473 134 M N 1.915 121.507 119.600 -0.014 0.000 2.619 134 M HA 0.201 4.655 4.480 -0.043 0.000 0.251 134 M C 1.710 177.984 176.300 -0.042 0.000 1.106 134 M CA 0.563 55.834 55.300 -0.048 0.000 1.086 134 M CB -0.479 32.088 32.600 -0.055 0.000 1.465 134 M HN 0.356 nan 8.290 nan 0.000 0.506 135 E N -0.124 120.066 120.200 -0.016 0.000 2.070 135 E HA -0.264 4.060 4.350 -0.043 0.000 0.197 135 E C 1.730 178.322 176.600 -0.012 0.000 1.004 135 E CA 1.709 58.106 56.400 -0.005 0.000 0.805 135 E CB -0.179 29.524 29.700 0.004 0.000 0.744 135 E HN 0.626 nan 8.360 nan 0.000 0.451 136 E N 0.592 120.782 120.200 -0.016 0.000 2.077 136 E HA -0.194 4.130 4.350 -0.043 0.000 0.193 136 E C 2.086 178.668 176.600 -0.031 0.000 0.989 136 E CA 0.691 57.081 56.400 -0.017 0.000 0.800 136 E CB -0.087 29.606 29.700 -0.011 0.000 0.746 136 E HN 0.075 nan 8.360 nan 0.000 0.452 137 L N 0.839 122.028 121.223 -0.057 0.000 2.079 137 L HA -0.154 4.160 4.340 -0.043 0.000 0.210 137 L C 2.135 178.955 176.870 -0.083 0.000 1.081 137 L CA 1.949 56.733 54.840 -0.094 0.000 0.752 137 L CB -0.592 41.351 42.059 -0.192 0.000 0.896 137 L HN 0.081 nan 8.230 nan 0.000 0.433 138 A N -0.401 122.380 122.820 -0.064 0.000 1.877 138 A HA -0.204 4.090 4.320 -0.043 0.000 0.216 138 A C 2.386 179.962 177.584 -0.013 0.000 1.186 138 A CA 1.722 53.743 52.037 -0.027 0.000 0.620 138 A CB -0.513 18.491 19.000 0.006 0.000 0.822 138 A HN 0.497 nan 8.150 nan 0.000 0.443 139 R N -0.516 119.978 120.500 -0.010 0.000 2.070 139 R HA -0.180 4.135 4.340 -0.043 0.000 0.233 139 R C 2.050 178.337 176.300 -0.021 0.000 1.137 139 R CA 1.654 57.750 56.100 -0.008 0.000 0.945 139 R CB -0.704 29.595 30.300 -0.002 0.000 0.845 139 R HN 0.669 nan 8.270 nan 0.000 0.430 140 D N 0.625 121.012 120.400 -0.022 0.000 2.133 140 D HA -0.200 4.415 4.640 -0.043 0.000 0.192 140 D C 1.973 178.257 176.300 -0.027 0.000 1.001 140 D CA 1.734 55.721 54.000 -0.021 0.000 0.844 140 D CB -0.003 40.786 40.800 -0.018 0.000 0.944 140 D HN 0.122 nan 8.370 nan 0.000 0.447 141 M N -0.631 118.949 119.600 -0.033 0.000 2.086 141 M HA -0.096 4.359 4.480 -0.043 0.000 0.261 141 M C 2.373 178.626 176.300 -0.079 0.000 1.067 141 M CA 1.099 56.377 55.300 -0.037 0.000 1.116 141 M CB -0.227 32.358 32.600 -0.025 0.000 1.348 141 M HN 0.128 nan 8.290 nan 0.000 0.407 142 L N -0.166 121.000 121.223 -0.095 0.000 2.056 142 L HA -0.218 4.097 4.340 -0.043 0.000 0.207 142 L C 2.204 178.985 176.870 -0.147 0.000 1.078 142 L CA 0.856 55.593 54.840 -0.172 0.000 0.749 142 L CB -0.979 41.009 42.059 -0.118 0.000 0.901 142 L HN 0.352 nan 8.230 nan 0.000 0.433 143 N N -0.105 118.547 118.700 -0.080 0.000 2.149 143 N HA -0.159 4.555 4.740 -0.043 0.000 0.188 143 N C 1.981 177.456 175.510 -0.059 0.000 1.019 143 N CA 1.626 54.641 53.050 -0.058 0.000 0.857 143 N CB -0.292 38.177 38.487 -0.031 0.000 0.997 143 N HN 0.210 nan 8.380 nan 0.000 0.426 144 S N 0.703 116.372 115.700 -0.053 0.000 2.419 144 S HA 0.047 4.492 4.470 -0.043 0.000 0.233 144 S C 1.839 176.414 174.600 -0.042 0.000 1.016 144 S CA 0.754 58.935 58.200 -0.032 0.000 0.974 144 S CB -0.017 63.174 63.200 -0.015 0.000 0.786 144 S HN 0.360 nan 8.310 nan 0.000 0.492 145 M N 0.873 120.407 119.600 -0.110 0.000 2.510 145 M HA 0.120 4.575 4.480 -0.043 0.000 0.256 145 M C 0.607 176.801 176.300 -0.177 0.000 1.132 145 M CA 0.093 55.295 55.300 -0.164 0.000 1.105 145 M CB -0.095 32.314 32.600 -0.319 0.000 1.375 145 M HN 0.029 nan 8.290 nan 0.000 0.477 146 N N 2.113 120.726 118.700 -0.146 0.000 2.605 146 N HA 0.059 4.773 4.740 -0.043 0.000 0.282 146 N C -0.085 175.384 175.510 -0.068 0.000 1.206 146 N CA 0.270 53.250 53.050 -0.116 0.000 1.074 146 N CB 0.486 38.923 38.487 -0.084 0.000 1.434 146 N HN 0.146 nan 8.380 nan 0.000 0.506 147 V N 0.253 120.124 119.914 -0.072 0.000 3.172 147 V HA 0.561 4.656 4.120 -0.043 0.000 0.343 147 V C 0.471 176.543 176.094 -0.037 0.000 1.429 147 V CA -0.586 61.693 62.300 -0.035 0.000 1.149 147 V CB -0.189 31.632 31.823 -0.003 0.000 1.106 147 V HN 0.375 nan 8.190 nan 0.000 0.526 148 A N 0.123 122.912 122.820 -0.052 0.000 2.264 148 A HA 0.937 5.231 4.320 -0.043 0.000 0.304 148 A C 0.264 177.833 177.584 -0.025 0.000 1.100 148 A CA 0.078 52.087 52.037 -0.046 0.000 0.839 148 A CB 1.492 20.453 19.000 -0.066 0.000 1.121 148 A HN 1.438 nan 8.150 nan 0.000 0.496 162 S N 0.506 116.240 115.700 0.056 0.000 2.617 162 S HA 0.595 5.040 4.470 -0.043 0.000 0.283 162 S C 1.211 175.837 174.600 0.044 0.000 1.189 162 S CA 0.175 58.399 58.200 0.040 0.000 1.036 162 S CB 1.819 65.037 63.200 0.031 0.000 1.014 162 S HN 1.276 nan 8.310 nan 0.000 0.522 163 S N 0.848 116.572 115.700 0.039 0.000 2.500 163 S HA -0.025 4.420 4.470 -0.043 0.000 0.239 163 S C 1.437 176.076 174.600 0.066 0.000 0.989 163 S CA 0.500 58.725 58.200 0.042 0.000 0.951 163 S CB -0.907 62.316 63.200 0.038 0.000 0.759 163 S HN 0.666 nan 8.310 nan 0.000 0.523 164 L N 0.724 121.995 121.223 0.080 0.000 2.261 164 L HA -0.072 4.242 4.340 -0.043 0.000 0.216 164 L C 2.148 179.087 176.870 0.114 0.000 1.114 164 L CA 0.670 55.587 54.840 0.128 0.000 0.777 164 L CB -0.266 41.855 42.059 0.102 0.000 0.910 164 L HN 0.263 nan 8.230 nan 0.000 0.440 165 V N -0.683 119.277 119.914 0.077 0.000 2.427 165 V HA -0.288 3.807 4.120 -0.043 0.000 0.248 165 V C 2.440 178.559 176.094 0.040 0.000 1.051 165 V CA 1.510 63.849 62.300 0.064 0.000 1.048 165 V CB -0.374 31.490 31.823 0.068 0.000 0.666 165 V HN 0.349 nan 8.190 nan 0.000 0.456 166 K N 0.642 121.061 120.400 0.032 0.000 2.063 166 K HA -0.121 4.173 4.320 -0.043 0.000 0.208 166 K C 1.994 178.591 176.600 -0.005 0.000 1.048 166 K CA 1.472 57.767 56.287 0.012 0.000 0.928 166 K CB -0.425 32.081 32.500 0.010 0.000 0.713 166 K HN 0.456 nan 8.250 nan 0.000 0.442 167 N N -0.196 118.499 118.700 -0.009 0.000 2.109 167 N HA -0.112 4.603 4.740 -0.043 0.000 0.188 167 N C 1.798 177.190 175.510 -0.197 0.000 1.034 167 N CA 1.372 54.336 53.050 -0.143 0.000 0.846 167 N CB -0.265 38.132 38.487 -0.149 0.000 1.010 167 N HN -0.067 nan 8.380 nan 0.000 0.425 168 V N 2.370 122.254 119.914 -0.050 0.000 2.332 168 V HA -0.218 3.877 4.120 -0.043 0.000 0.248 168 V C 1.980 178.028 176.094 -0.076 0.000 1.055 168 V CA 1.432 63.709 62.300 -0.038 0.000 1.038 168 V CB -0.683 31.164 31.823 0.040 0.000 0.651 168 V HN 0.243 nan 8.190 nan 0.000 0.450 169 N N 0.540 119.217 118.700 -0.039 0.000 2.043 169 N HA -0.175 4.539 4.740 -0.043 0.000 0.193 169 N C 1.803 177.275 175.510 -0.063 0.000 1.037 169 N CA 1.568 54.594 53.050 -0.041 0.000 0.851 169 N CB -0.344 38.164 38.487 0.035 0.000 1.027 169 N HN 0.499 nan 8.380 nan 0.000 0.422 170 K N 0.399 120.786 120.400 -0.022 0.000 2.152 170 K HA -0.096 4.198 4.320 -0.043 0.000 0.206 170 K C 2.024 178.634 176.600 0.016 0.000 1.048 170 K CA 0.594 56.905 56.287 0.040 0.000 0.933 170 K CB -0.209 32.344 32.500 0.089 0.000 0.721 170 K HN 0.221 nan 8.250 nan 0.000 0.447 171 L N 0.520 121.630 121.223 -0.188 0.000 2.109 171 L HA -0.115 4.199 4.340 -0.043 0.000 0.207 171 L C 2.101 178.820 176.870 -0.251 0.000 1.086 171 L CA 0.883 55.377 54.840 -0.575 0.000 0.760 171 L CB -0.022 41.583 42.059 -0.756 0.000 0.910 171 L HN 0.189 nan 8.230 nan 0.000 0.437 172 M N -0.445 119.070 119.600 -0.141 0.000 2.296 172 M HA -0.161 4.293 4.480 -0.043 0.000 0.265 172 M C 1.955 178.220 176.300 -0.058 0.000 1.064 172 M CA 1.349 56.603 55.300 -0.078 0.000 1.109 172 M CB -0.936 31.570 32.600 -0.156 0.000 1.396 172 M HN 0.334 nan 8.290 nan 0.000 0.430 173 E N -0.219 119.928 120.200 -0.087 0.000 2.077 173 E HA -0.193 4.132 4.350 -0.043 0.000 0.193 173 E C 1.986 178.636 176.600 0.083 0.000 0.989 173 E CA 0.817 57.201 56.400 -0.025 0.000 0.800 173 E CB 0.046 29.781 29.700 0.059 0.000 0.746 173 E HN 0.390 nan 8.360 nan 0.000 0.452 174 E N 0.238 120.506 120.200 0.114 0.000 2.076 174 E HA -0.136 4.188 4.350 -0.043 0.000 0.190 174 E C 1.809 178.479 176.600 0.117 0.000 0.979 174 E CA 0.616 57.101 56.400 0.142 0.000 0.807 174 E CB -0.266 29.587 29.700 0.255 0.000 0.761 174 E HN 0.309 nan 8.360 nan 0.000 0.454 175 Y N 1.433 121.742 120.300 0.015 0.000 2.114 175 Y HA -0.240 4.284 4.550 -0.043 0.000 0.282 175 Y C 2.307 178.264 175.900 0.096 0.000 1.165 175 Y CA 1.718 59.870 58.100 0.087 0.000 1.148 175 Y CB -0.321 38.170 38.460 0.052 0.000 0.972 175 Y HN -0.013 nan 8.280 nan 0.000 0.504 176 L N -0.275 121.091 121.223 0.239 0.000 2.187 176 L HA -0.273 4.041 4.340 -0.043 0.000 0.213 176 L C 2.471 179.387 176.870 0.077 0.000 1.100 176 L CA 1.438 56.377 54.840 0.165 0.000 0.765 176 L CB -0.443 41.694 42.059 0.131 0.000 0.904 176 L HN 0.244 nan 8.230 nan 0.000 0.437 177 R N -0.624 119.894 120.500 0.031 0.000 2.127 177 R HA 0.000 4.315 4.340 -0.043 0.000 0.217 177 R C 2.000 178.254 176.300 -0.077 0.000 1.074 177 R CA 0.491 56.584 56.100 -0.013 0.000 0.991 177 R CB 0.041 30.339 30.300 -0.003 0.000 0.895 177 R HN 0.278 nan 8.270 nan 0.000 0.450 178 R N -0.080 120.301 120.500 -0.197 0.000 2.300 178 R HA 0.096 4.411 4.340 -0.043 0.000 0.199 178 R C 0.203 176.118 176.300 -0.642 0.000 0.920 178 R CA 0.561 56.419 56.100 -0.405 0.000 1.046 178 R CB 0.184 30.171 30.300 -0.522 0.000 0.984 178 R HN 0.310 nan 8.270 nan 0.000 0.493 179 H N 0.042 118.983 119.070 -0.216 0.000 2.535 179 H HA 0.270 4.801 4.556 -0.042 0.000 0.232 179 H C 0.073 175.399 175.328 -0.004 0.000 1.405 179 H CA -0.447 55.495 56.048 -0.176 0.000 1.224 179 H CB 0.207 29.726 29.762 -0.405 0.000 1.763 179 H HN 0.107 nan 8.280 nan 0.000 0.529 180 N N 0.680 119.464 118.700 0.140 0.000 2.223 180 N HA -0.134 4.580 4.740 -0.043 0.000 0.185 180 N C 1.752 177.463 175.510 0.335 0.000 1.016 180 N CA 0.885 54.104 53.050 0.282 0.000 0.863 180 N CB 0.344 38.997 38.487 0.276 0.000 0.983 180 N HN 0.137 nan 8.380 nan 0.000 0.429 181 K N 0.094 120.616 120.400 0.204 0.000 2.228 181 K HA 0.115 4.409 4.320 -0.043 0.000 0.202 181 K C 1.567 178.222 176.600 0.092 0.000 1.051 181 K CA 0.861 57.226 56.287 0.130 0.000 0.960 181 K CB 0.020 32.573 32.500 0.088 0.000 0.743 181 K HN 0.328 nan 8.250 nan 0.000 0.458 182 S N -1.491 114.277 115.700 0.113 0.000 2.559 182 S HA 0.133 4.577 4.470 -0.043 0.000 0.226 182 S C 0.532 175.180 174.600 0.080 0.000 1.000 182 S CA -0.714 57.532 58.200 0.077 0.000 0.948 182 S CB -0.031 63.205 63.200 0.060 0.000 0.870 182 S HN 0.191 nan 8.310 nan 0.000 0.497 183 C N 1.839 121.216 119.300 0.128 0.000 2.446 183 C HA 0.779 5.213 4.460 -0.043 0.000 0.329 183 C C -0.925 174.164 174.990 0.165 0.000 1.166 183 C CA -0.764 58.331 59.018 0.127 0.000 1.341 183 C CB 0.553 28.410 27.740 0.195 0.000 1.970 183 C HN 0.618 nan 8.230 nan 0.000 0.452 184 I N 5.338 125.996 120.570 0.147 0.000 2.646 184 I HA 0.641 4.785 4.170 -0.043 0.000 0.299 184 I C -0.385 175.847 176.117 0.191 0.000 1.036 184 I CA -0.184 61.227 61.300 0.186 0.000 1.074 184 I CB 1.869 39.956 38.000 0.145 0.000 1.258 184 I HN 0.870 nan 8.210 nan 0.000 0.430 185 C N 7.595 127.017 119.300 0.204 0.000 2.454 185 C HA 0.852 5.287 4.460 -0.043 0.000 0.336 185 C C -0.689 174.454 174.990 0.255 0.000 1.189 185 C CA -0.189 58.935 59.018 0.176 0.000 1.877 185 C CB 0.865 28.706 27.740 0.169 0.000 2.348 185 C HN 0.761 nan 8.230 nan 0.000 0.508 186 Y N 2.369 122.733 120.300 0.107 0.000 2.705 186 Y HA 0.825 5.350 4.550 -0.042 0.000 0.332 186 Y C 0.134 176.092 175.900 0.097 0.000 1.221 186 Y CA -0.120 58.034 58.100 0.090 0.000 1.059 186 Y CB 0.510 39.017 38.460 0.079 0.000 1.298 186 Y HN 1.703 nan 8.280 nan 0.000 0.459 187 G N 0.701 109.657 108.800 0.260 0.000 2.642 187 G HA2 -0.229 3.706 3.960 -0.043 0.000 0.231 187 G HA3 -0.229 3.706 3.960 -0.043 0.000 0.231 187 G C 0.577 175.533 174.900 0.094 0.000 1.338 187 G CA -0.004 45.178 45.100 0.136 0.000 0.883 187 G HN 1.172 nan 8.290 nan 0.000 0.570 188 S N -1.084 114.671 115.700 0.092 0.000 2.401 188 S HA -0.297 4.147 4.470 -0.043 0.000 0.236 188 S C 1.883 176.564 174.600 0.136 0.000 1.058 188 S CA 2.829 61.105 58.200 0.128 0.000 1.151 188 S CB -0.629 62.674 63.200 0.172 0.000 1.049 188 S HN 0.907 nan 8.310 nan 0.000 0.432 189 Y N 2.519 122.773 120.300 -0.076 0.000 2.114 189 Y HA -0.259 4.265 4.550 -0.043 0.000 0.282 189 Y C 2.811 178.688 175.900 -0.038 0.000 1.165 189 Y CA 1.965 59.919 58.100 -0.243 0.000 1.148 189 Y CB -0.828 37.370 38.460 -0.437 0.000 0.972 189 Y HN 0.423 nan 8.280 nan 0.000 0.504 190 S N -0.281 115.435 115.700 0.027 0.000 2.400 190 S HA -0.207 4.238 4.470 -0.043 0.000 0.232 190 S C 1.935 176.482 174.600 -0.089 0.000 1.025 190 S CA 1.677 59.858 58.200 -0.031 0.000 0.993 190 S CB -0.960 62.284 63.200 0.073 0.000 0.808 190 S HN 0.538 nan 8.310 nan 0.000 0.478 191 L N -0.498 120.710 121.223 -0.025 0.000 2.270 191 L HA 0.104 4.418 4.340 -0.043 0.000 0.210 191 L C 2.557 179.407 176.870 -0.033 0.000 1.104 191 L CA 1.124 55.953 54.840 -0.018 0.000 0.804 191 L CB -0.617 41.466 42.059 0.041 0.000 0.937 191 L HN 0.403 nan 8.230 nan 0.000 0.450 192 Y N 0.718 120.933 120.300 -0.142 0.000 2.293 192 Y HA -0.182 4.342 4.550 -0.043 0.000 0.291 192 Y C 2.210 177.986 175.900 -0.206 0.000 1.137 192 Y CA 1.169 59.191 58.100 -0.129 0.000 1.202 192 Y CB -0.076 38.318 38.460 -0.110 0.000 0.990 192 Y HN -0.028 nan 8.280 nan 0.000 0.537 193 L N 0.259 121.084 121.223 -0.663 0.000 2.275 193 L HA -0.165 4.149 4.340 -0.043 0.000 0.215 193 L C 2.012 178.641 176.870 -0.401 0.000 1.119 193 L CA 1.089 55.531 54.840 -0.663 0.000 0.790 193 L CB -0.940 40.829 42.059 -0.482 0.000 0.919 193 L HN 0.408 nan 8.230 nan 0.000 0.443 194 I N -0.729 119.680 120.570 -0.268 0.000 2.731 194 I HA -0.005 4.139 4.170 -0.043 0.000 0.260 194 I C 0.807 176.845 176.117 -0.131 0.000 1.138 194 I CA 0.485 61.698 61.300 -0.145 0.000 1.461 194 I CB -0.496 37.467 38.000 -0.063 0.000 1.128 194 I HN 0.260 nan 8.210 nan 0.000 0.438 195 N N 1.568 120.188 118.700 -0.133 0.000 2.609 195 N HA 0.278 4.993 4.740 -0.043 0.000 0.268 195 N C -2.293 173.188 175.510 -0.049 0.000 1.106 195 N CA -1.876 51.131 53.050 -0.071 0.000 0.823 195 N CB 1.719 40.203 38.487 -0.005 0.000 1.263 195 N HN -0.244 nan 8.380 nan 0.000 0.533 196 P HA -0.124 nan 4.420 nan 0.000 0.221 196 P C 0.517 177.959 177.300 0.237 0.000 1.141 196 P CA 0.981 64.103 63.100 0.038 0.000 0.794 196 P CB 0.261 31.958 31.700 -0.006 0.000 0.764 197 N N -0.983 117.793 118.700 0.126 0.000 2.459 197 N HA -0.042 4.672 4.740 -0.043 0.000 0.181 197 N C 0.643 176.227 175.510 0.124 0.000 1.046 197 N CA 0.616 53.729 53.050 0.104 0.000 0.904 197 N CB -0.208 38.313 38.487 0.056 0.000 0.964 197 N HN 0.166 nan 8.380 nan 0.000 0.444 198 I N 2.313 122.994 120.570 0.185 0.000 2.618 198 I HA 0.011 4.155 4.170 -0.043 0.000 0.284 198 I C 0.809 177.037 176.117 0.184 0.000 1.146 198 I CA 0.210 61.617 61.300 0.178 0.000 1.425 198 I CB 0.167 38.294 38.000 0.212 0.000 1.383 198 I HN -0.154 nan 8.210 nan 0.000 0.562 199 R N 6.448 126.990 120.500 0.070 0.000 2.428 199 R HA 0.493 4.808 4.340 -0.043 0.000 0.294 199 R C -1.134 175.176 176.300 0.017 0.000 1.000 199 R CA -0.566 55.507 56.100 -0.045 0.000 0.960 199 R CB 1.523 31.771 30.300 -0.087 0.000 1.076 199 R HN 0.534 nan 8.270 nan 0.000 0.475 200 Y N -1.766 118.485 120.300 -0.082 0.000 2.442 200 Y HA 0.564 5.089 4.550 -0.043 0.000 0.344 200 Y C 0.507 176.376 175.900 -0.052 0.000 0.976 200 Y CA -1.221 56.852 58.100 -0.045 0.000 1.040 200 Y CB 1.553 40.018 38.460 0.009 0.000 1.228 200 Y HN 0.604 nan 8.280 nan 0.000 0.451 201 G N 1.347 110.190 108.800 0.072 0.000 2.510 201 G HA2 0.137 4.071 3.960 -0.043 0.000 0.212 201 G HA3 0.137 4.071 3.960 -0.043 0.000 0.212 201 G C -0.269 174.683 174.900 0.086 0.000 1.151 201 G CA 0.865 45.970 45.100 0.009 0.000 0.817 201 G HN 0.800 nan 8.290 nan 0.000 0.534 202 D N -1.123 119.364 120.400 0.145 0.000 2.652 202 D HA 0.440 5.055 4.640 -0.043 0.000 0.285 202 D C -0.988 175.354 176.300 0.070 0.000 1.173 202 D CA -1.006 53.057 54.000 0.105 0.000 0.981 202 D CB 0.853 41.685 40.800 0.053 0.000 1.440 202 D HN 0.038 nan 8.370 nan 0.000 0.485 203 I N 0.631 121.173 120.570 -0.048 0.000 2.411 203 I HA 0.214 4.359 4.170 -0.043 0.000 0.284 203 I C -0.841 175.181 176.117 -0.159 0.000 1.012 203 I CA -0.879 60.317 61.300 -0.174 0.000 1.119 203 I CB 1.493 39.261 38.000 -0.386 0.000 1.261 203 I HN 0.098 nan 8.210 nan 0.000 0.448 204 D N 8.322 128.572 120.400 -0.251 0.000 2.312 204 D HA 0.484 5.099 4.640 -0.043 0.000 0.252 204 D C -0.144 175.900 176.300 -0.427 0.000 1.150 204 D CA 0.171 53.889 54.000 -0.471 0.000 0.870 204 D CB 1.896 42.028 40.800 -1.114 0.000 1.153 204 D HN 0.460 nan 8.370 nan 0.000 0.457 205 I N -1.782 118.715 120.570 -0.122 0.000 2.865 205 I HA 0.541 4.686 4.170 -0.043 0.000 0.302 205 I C -1.393 174.892 176.117 0.280 0.000 1.140 205 I CA -1.130 60.212 61.300 0.069 0.000 1.021 205 I CB 2.044 40.018 38.000 -0.043 0.000 1.233 205 I HN 0.045 nan 8.210 nan 0.000 0.427 206 L N 3.829 125.211 121.223 0.264 0.000 2.346 206 L HA 0.623 4.937 4.340 -0.043 0.000 0.276 206 L C -0.631 176.309 176.870 0.117 0.000 1.006 206 L CA -0.384 54.599 54.840 0.238 0.000 0.817 206 L CB 2.022 44.197 42.059 0.193 0.000 1.272 206 L HN 0.699 nan 8.230 nan 0.000 0.421 207 Q N -0.155 119.696 119.800 0.085 0.000 2.456 207 Q HA 0.309 4.624 4.340 -0.043 0.000 0.284 207 Q C -0.018 176.005 176.000 0.038 0.000 1.061 207 Q CA -0.609 55.210 55.803 0.027 0.000 0.799 207 Q CB 2.619 31.320 28.738 -0.062 0.000 1.445 207 Q HN 0.720 nan 8.270 nan 0.000 0.411 208 T N -2.654 111.916 114.554 0.028 0.000 3.107 208 T HA 0.045 4.370 4.350 -0.043 0.000 0.249 208 T C 0.433 175.146 174.700 0.022 0.000 1.096 208 T CA 0.192 62.307 62.100 0.026 0.000 1.012 208 T CB -0.220 68.661 68.868 0.021 0.000 0.977 208 T HN 0.635 nan 8.240 nan 0.000 0.527 209 N N -0.073 118.640 118.700 0.022 0.000 2.595 209 N HA 0.193 4.908 4.740 -0.043 0.000 0.291 209 N C 0.480 176.026 175.510 0.061 0.000 1.706 209 N CA -0.312 52.759 53.050 0.035 0.000 0.867 209 N CB 0.016 38.529 38.487 0.044 0.000 1.414 209 N HN 0.061 nan 8.380 nan 0.000 0.492 210 S N 1.319 117.045 115.700 0.042 0.000 2.369 210 S HA -0.281 4.164 4.470 -0.043 0.000 0.225 210 S C 1.755 176.414 174.600 0.099 0.000 1.043 210 S CA 1.869 60.111 58.200 0.069 0.000 1.074 210 S CB -0.176 63.030 63.200 0.009 0.000 0.962 210 S HN 0.636 nan 8.310 nan 0.000 0.433 211 R N 0.616 121.134 120.500 0.029 0.000 2.094 211 R HA -0.131 4.183 4.340 -0.043 0.000 0.239 211 R C 2.324 178.649 176.300 0.041 0.000 1.137 211 R CA 2.065 58.172 56.100 0.012 0.000 0.943 211 R CB -0.856 29.430 30.300 -0.023 0.000 0.850 211 R HN 0.345 nan 8.270 nan 0.000 0.433 212 T N 0.630 115.223 114.554 0.064 0.000 2.684 212 T HA -0.185 4.140 4.350 -0.043 0.000 0.267 212 T C 1.320 176.080 174.700 0.101 0.000 1.036 212 T CA 1.601 63.749 62.100 0.079 0.000 1.148 212 T CB -0.418 68.499 68.868 0.081 0.000 0.863 212 T HN 0.342 nan 8.240 nan 0.000 0.436 213 F N 1.708 121.641 119.950 -0.028 0.000 2.102 213 F HA -0.020 4.481 4.527 -0.044 0.000 0.298 213 F C 1.920 177.673 175.800 -0.079 0.000 1.105 213 F CA 1.190 59.151 58.000 -0.065 0.000 1.239 213 F CB -0.565 38.354 39.000 -0.135 0.000 0.991 213 F HN 0.045 nan 8.300 nan 0.000 0.474 214 L N 0.033 121.138 121.223 -0.197 0.000 2.083 214 L HA -0.222 4.092 4.340 -0.043 0.000 0.209 214 L C 2.518 179.226 176.870 -0.269 0.000 1.083 214 L CA 1.252 55.884 54.840 -0.346 0.000 0.752 214 L CB -0.651 41.324 42.059 -0.139 0.000 0.899 214 L HN 0.244 nan 8.230 nan 0.000 0.433 215 I N -0.437 120.063 120.570 -0.117 0.000 2.252 215 I HA -0.269 3.876 4.170 -0.043 0.000 0.245 215 I C 2.128 178.283 176.117 0.063 0.000 1.102 215 I CA 1.098 62.384 61.300 -0.024 0.000 1.385 215 I CB -0.362 37.687 38.000 0.083 0.000 1.064 215 I HN 0.260 nan 8.210 nan 0.000 0.414 216 D N 0.776 121.200 120.400 0.041 0.000 2.097 216 D HA -0.179 4.436 4.640 -0.043 0.000 0.195 216 D C 2.034 178.371 176.300 0.063 0.000 0.989 216 D CA 1.209 55.304 54.000 0.158 0.000 0.827 216 D CB -0.277 40.597 40.800 0.122 0.000 0.966 216 D HN 0.149 nan 8.370 nan 0.000 0.456 217 L N 0.992 122.060 121.223 -0.258 0.000 2.046 217 L HA -0.057 4.258 4.340 -0.043 0.000 0.208 217 L C 2.133 178.871 176.870 -0.220 0.000 1.077 217 L CA 1.664 56.321 54.840 -0.305 0.000 0.747 217 L CB -0.844 40.810 42.059 -0.675 0.000 0.896 217 L HN -0.042 nan 8.230 nan 0.000 0.432 218 A N -1.015 121.644 122.820 -0.269 0.000 1.908 218 A HA -0.235 4.060 4.320 -0.043 0.000 0.218 218 A C 2.210 179.544 177.584 -0.416 0.000 1.181 218 A CA 2.013 53.849 52.037 -0.336 0.000 0.627 218 A CB -1.134 17.633 19.000 -0.390 0.000 0.818 218 A HN 0.464 nan 8.150 nan 0.000 0.445 219 F N -0.835 118.895 119.950 -0.366 0.000 2.102 219 F HA -0.145 4.356 4.527 -0.043 0.000 0.298 219 F C 2.125 177.551 175.800 -0.625 0.000 1.105 219 F CA 1.360 58.971 58.000 -0.648 0.000 1.239 219 F CB -0.286 38.391 39.000 -0.538 0.000 0.991 219 F HN 0.281 nan 8.300 nan 0.000 0.474 220 L N 0.656 121.875 121.223 -0.007 0.000 2.013 220 L HA -0.248 4.067 4.340 -0.043 0.000 0.212 220 L C 2.058 178.855 176.870 -0.122 0.000 1.073 220 L CA 1.858 56.744 54.840 0.076 0.000 0.753 220 L CB -0.849 41.336 42.059 0.210 0.000 0.890 220 L HN 0.160 nan 8.230 nan 0.000 0.432 221 I N -0.652 119.787 120.570 -0.217 0.000 2.226 221 I HA -0.307 3.838 4.170 -0.043 0.000 0.245 221 I C 2.594 178.556 176.117 -0.259 0.000 1.100 221 I CA 1.542 62.662 61.300 -0.301 0.000 1.374 221 I CB -0.458 37.398 38.000 -0.239 0.000 1.057 221 I HN 0.361 nan 8.210 nan 0.000 0.413 222 K N 1.391 121.603 120.400 -0.313 0.000 2.009 222 K HA -0.198 4.096 4.320 -0.043 0.000 0.210 222 K C 2.226 178.770 176.600 -0.093 0.000 1.049 222 K CA 1.826 57.935 56.287 -0.296 0.000 0.929 222 K CB -0.261 31.921 32.500 -0.531 0.000 0.714 222 K HN 0.201 nan 8.250 nan 0.000 0.440 223 F N 0.897 120.818 119.950 -0.048 0.000 2.102 223 F HA -0.190 4.312 4.527 -0.042 0.000 0.298 223 F C 2.322 178.080 175.800 -0.071 0.000 1.105 223 F CA 0.556 58.542 58.000 -0.024 0.000 1.239 223 F CB -0.121 38.883 39.000 0.007 0.000 0.991 223 F HN 0.012 nan 8.300 nan 0.000 0.474 224 I N -0.330 120.271 120.570 0.053 0.000 2.133 224 I HA -0.244 3.900 4.170 -0.043 0.000 0.238 224 I C 2.329 178.403 176.117 -0.073 0.000 1.074 224 I CA 1.576 62.836 61.300 -0.067 0.000 1.342 224 I CB -0.765 37.066 38.000 -0.281 0.000 1.053 224 I HN 0.092 nan 8.210 nan 0.000 0.404 225 T N -0.179 114.301 114.554 -0.123 0.000 2.812 225 T HA 0.008 4.332 4.350 -0.043 0.000 0.264 225 T C 1.540 176.216 174.700 -0.039 0.000 1.042 225 T CA 1.453 63.500 62.100 -0.088 0.000 1.140 225 T CB -0.248 68.547 68.868 -0.121 0.000 0.870 225 T HN 0.685 nan 8.240 nan 0.000 0.445 226 G N 1.969 110.754 108.800 -0.025 0.000 2.175 226 G HA2 -0.246 3.689 3.960 -0.043 0.000 0.244 226 G HA3 -0.246 3.689 3.960 -0.043 0.000 0.244 226 G C 0.118 175.003 174.900 -0.024 0.000 0.982 226 G CA 0.148 45.250 45.100 0.003 0.000 0.641 226 G HN 0.693 nan 8.290 nan 0.000 0.527 227 N N 1.100 119.766 118.700 -0.057 0.000 2.456 227 N HA 0.264 4.978 4.740 -0.043 0.000 0.288 227 N C -0.324 175.121 175.510 -0.108 0.000 1.059 227 N CA -0.626 52.382 53.050 -0.069 0.000 0.946 227 N CB 0.369 38.817 38.487 -0.065 0.000 1.150 227 N HN 0.169 nan 8.380 nan 0.000 0.479 228 N N 4.073 122.711 118.700 -0.103 0.000 2.421 228 N HA 0.086 4.801 4.740 -0.043 0.000 0.260 228 N C 0.133 175.550 175.510 -0.155 0.000 1.173 228 N CA -0.144 52.825 53.050 -0.135 0.000 0.960 228 N CB 0.348 38.772 38.487 -0.105 0.000 1.273 228 N HN 0.550 nan 8.380 nan 0.000 0.497 229 I N -0.594 119.856 120.570 -0.200 0.000 2.612 229 I HA 0.490 4.634 4.170 -0.043 0.000 0.295 229 I C -0.065 175.931 176.117 -0.202 0.000 1.011 229 I CA -0.637 60.546 61.300 -0.195 0.000 1.326 229 I CB 0.441 38.308 38.000 -0.222 0.000 1.427 229 I HN 0.068 nan 8.210 nan 0.000 0.537 230 I N 4.895 125.363 120.570 -0.170 0.000 2.509 230 I HA 0.418 4.562 4.170 -0.043 0.000 0.293 230 I C -0.175 175.870 176.117 -0.121 0.000 1.020 230 I CA -0.442 60.770 61.300 -0.147 0.000 1.088 230 I CB 1.854 39.760 38.000 -0.156 0.000 1.267 230 I HN 0.406 nan 8.210 nan 0.000 0.430 231 L N 5.176 126.349 121.223 -0.083 0.000 2.295 231 L HA 0.675 4.990 4.340 -0.043 0.000 0.285 231 L C -0.142 176.749 176.870 0.036 0.000 1.035 231 L CA -0.288 54.518 54.840 -0.056 0.000 0.806 231 L CB 1.581 43.610 42.059 -0.050 0.000 1.214 231 L HN 0.784 nan 8.230 nan 0.000 0.426 232 S N 2.424 118.148 115.700 0.040 0.000 2.569 232 S HA 0.561 5.006 4.470 -0.043 0.000 0.280 232 S C -0.946 173.730 174.600 0.127 0.000 1.111 232 S CA -0.987 57.292 58.200 0.131 0.000 0.887 232 S CB 2.857 66.143 63.200 0.143 0.000 1.095 232 S HN 0.583 nan 8.310 nan 0.000 0.476 233 K N 1.698 122.216 120.400 0.195 0.000 2.274 233 K HA 0.557 4.852 4.320 -0.043 0.000 0.262 233 K C -1.312 175.324 176.600 0.059 0.000 0.961 233 K CA -0.785 55.592 56.287 0.149 0.000 0.833 233 K CB 0.853 33.502 32.500 0.249 0.000 1.102 233 K HN 0.767 nan 8.250 nan 0.000 0.436 234 I N 7.357 127.931 120.570 0.007 0.000 2.304 234 I HA 0.176 4.321 4.170 -0.043 0.000 0.291 234 I C -1.700 174.167 176.117 -0.417 0.000 1.018 234 I CA -2.577 58.542 61.300 -0.301 0.000 1.260 234 I CB 1.548 39.343 38.000 -0.341 0.000 1.390 234 I HN 0.550 nan 8.210 nan 0.000 0.475 235 P HA -0.212 nan 4.420 nan 0.000 0.215 235 P C 0.987 178.187 177.300 -0.167 0.000 1.157 235 P CA 1.729 64.667 63.100 -0.270 0.000 0.874 235 P CB -0.070 31.506 31.700 -0.207 0.000 0.790 236 Y N -3.128 117.142 120.300 -0.051 0.000 2.502 236 Y HA 0.406 4.929 4.550 -0.045 0.000 0.295 236 Y C 0.324 176.232 175.900 0.013 0.000 1.193 236 Y CA -0.729 57.366 58.100 -0.008 0.000 1.295 236 Y CB -0.775 37.687 38.460 0.003 0.000 1.059 236 Y HN -0.194 nan 8.280 nan 0.000 0.514 237 L N 1.329 122.466 121.223 -0.143 0.000 2.342 237 L HA 0.536 4.850 4.340 -0.043 0.000 0.271 237 L C -0.475 176.457 176.870 0.103 0.000 1.008 237 L CA -1.645 53.201 54.840 0.009 0.000 0.818 237 L CB 1.699 43.605 42.059 -0.255 0.000 1.296 237 L HN 0.047 nan 8.230 nan 0.000 0.427 238 R N 3.079 123.732 120.500 0.255 0.000 2.202 238 R HA 0.351 4.665 4.340 -0.043 0.000 0.334 238 R C -0.206 176.255 176.300 0.268 0.000 1.036 238 R CA 0.072 56.301 56.100 0.216 0.000 0.878 238 R CB -0.348 30.070 30.300 0.196 0.000 1.067 238 R HN 0.585 nan 8.270 nan 0.000 0.457 239 N N 2.621 121.400 118.700 0.131 0.000 2.725 239 N HA -0.319 4.395 4.740 -0.043 0.000 0.251 239 N C -1.357 174.199 175.510 0.075 0.000 1.031 239 N CA 0.958 54.057 53.050 0.083 0.000 0.720 239 N CB -1.673 36.875 38.487 0.101 0.000 0.930 239 N HN 0.614 nan 8.380 nan 0.000 0.543 240 Y N 0.241 120.449 120.300 -0.153 0.000 2.360 240 Y HA 0.659 5.182 4.550 -0.045 0.000 0.337 240 Y C 0.043 175.793 175.900 -0.251 0.000 1.039 240 Y CA -0.690 57.178 58.100 -0.385 0.000 1.109 240 Y CB 1.054 39.163 38.460 -0.586 0.000 1.201 240 Y HN 0.115 nan 8.280 nan 0.000 0.458 241 M N 6.657 125.730 119.600 -0.878 0.000 2.484 241 M HA 0.541 4.995 4.480 -0.043 0.000 0.289 241 M C -1.902 173.946 176.300 -0.753 0.000 1.206 241 M CA -1.109 53.850 55.300 -0.569 0.000 0.892 241 M CB 2.493 34.940 32.600 -0.255 0.000 1.712 241 M HN 0.518 nan 8.290 nan 0.000 0.462 242 V N 4.029 123.692 119.914 -0.419 0.000 2.841 242 V HA 0.627 4.722 4.120 -0.043 0.000 0.310 242 V C -1.505 174.448 176.094 -0.235 0.000 1.090 242 V CA -0.575 61.520 62.300 -0.342 0.000 0.930 242 V CB 2.464 34.172 31.823 -0.192 0.000 1.014 242 V HN 0.789 nan 8.190 nan 0.000 0.425 243 I N 6.276 126.682 120.570 -0.275 0.000 2.321 243 I HA 0.492 4.636 4.170 -0.043 0.000 0.291 243 I C -0.014 175.959 176.117 -0.239 0.000 0.998 243 I CA -0.431 60.731 61.300 -0.231 0.000 1.227 243 I CB 1.226 39.088 38.000 -0.230 0.000 1.368 243 I HN 0.515 nan 8.210 nan 0.000 0.466 244 K N 4.516 124.812 120.400 -0.173 0.000 2.259 244 K HA 0.343 4.638 4.320 -0.043 0.000 0.249 244 K C -0.814 175.717 176.600 -0.116 0.000 0.942 244 K CA -0.958 55.250 56.287 -0.132 0.000 0.816 244 K CB 1.909 34.356 32.500 -0.087 0.000 1.155 244 K HN 0.561 nan 8.250 nan 0.000 0.428 245 D N 0.293 120.641 120.400 -0.086 0.000 2.414 245 D HA -0.072 4.543 4.640 -0.043 0.000 0.259 245 D C 0.827 177.076 176.300 -0.084 0.000 1.269 245 D CA -0.163 53.787 54.000 -0.084 0.000 1.028 245 D CB 0.479 41.245 40.800 -0.056 0.000 1.093 245 D HN 0.638 nan 8.370 nan 0.000 0.545 246 E N -0.968 119.183 120.200 -0.081 0.000 2.233 246 E HA -0.250 4.075 4.350 -0.043 0.000 0.199 246 E C 0.506 177.066 176.600 -0.066 0.000 1.004 246 E CA 1.221 57.574 56.400 -0.078 0.000 0.819 246 E CB -0.182 29.479 29.700 -0.065 0.000 0.738 246 E HN 0.492 nan 8.360 nan 0.000 0.478 247 N N 0.142 118.811 118.700 -0.051 0.000 2.273 247 N HA -0.007 4.707 4.740 -0.043 0.000 0.231 247 N C -0.579 174.910 175.510 -0.035 0.000 1.134 247 N CA 0.092 53.118 53.050 -0.040 0.000 0.856 247 N CB 0.749 39.221 38.487 -0.026 0.000 1.068 247 N HN 0.044 nan 8.380 nan 0.000 0.510 248 D N 0.605 120.978 120.400 -0.045 0.000 3.076 248 D HA -0.169 4.446 4.640 -0.043 0.000 0.218 248 D C -0.925 175.375 176.300 -0.001 0.000 1.156 248 D CA 0.637 54.617 54.000 -0.034 0.000 0.921 248 D CB -1.078 39.702 40.800 -0.033 0.000 1.113 248 D HN 0.346 nan 8.370 nan 0.000 0.418 249 N N 0.646 119.346 118.700 0.001 0.000 2.472 249 N HA 0.078 4.793 4.740 -0.043 0.000 0.277 249 N C 0.045 175.589 175.510 0.058 0.000 1.081 249 N CA -0.149 52.923 53.050 0.037 0.000 0.973 249 N CB 0.717 39.220 38.487 0.026 0.000 1.105 249 N HN 0.348 nan 8.380 nan 0.000 0.470 250 H N 2.453 121.526 119.070 0.005 0.000 3.034 250 H HA 0.007 4.537 4.556 -0.043 0.000 0.324 250 H C 0.907 176.238 175.328 0.005 0.000 1.015 250 H CA 0.229 56.285 56.048 0.013 0.000 1.429 250 H CB 0.613 30.396 29.762 0.035 0.000 1.429 250 H HN 0.462 nan 8.280 nan 0.000 0.585 251 I N 4.450 124.901 120.570 -0.198 0.000 3.366 251 I HA 0.194 4.339 4.170 -0.043 0.000 0.267 251 I C 0.003 176.089 176.117 -0.052 0.000 1.149 251 I CA 0.259 61.520 61.300 -0.064 0.000 1.436 251 I CB -0.004 37.933 38.000 -0.105 0.000 1.379 251 I HN 0.538 nan 8.210 nan 0.000 0.460 252 I N 0.986 121.390 120.570 -0.276 0.000 2.763 252 I HA 0.246 4.391 4.170 -0.043 0.000 0.292 252 I C -2.268 173.724 176.117 -0.208 0.000 1.610 252 I CA -0.432 60.805 61.300 -0.104 0.000 1.002 252 I CB 1.992 39.970 38.000 -0.036 0.000 1.416 252 I HN 0.217 nan 8.210 nan 0.000 0.479 253 D N 4.237 124.604 120.400 -0.054 0.000 2.566 253 D HA 0.853 5.467 4.640 -0.043 0.000 0.254 253 D C -1.289 174.929 176.300 -0.136 0.000 1.090 253 D CA -0.684 53.202 54.000 -0.190 0.000 1.034 253 D CB 1.956 42.681 40.800 -0.125 0.000 1.434 253 D HN 0.492 nan 8.370 nan 0.000 0.509 254 S N -0.970 114.525 115.700 -0.342 0.000 2.537 254 S HA 0.601 5.045 4.470 -0.043 0.000 0.271 254 S C -2.097 172.363 174.600 -0.233 0.000 1.148 254 S CA -0.870 57.248 58.200 -0.136 0.000 0.868 254 S CB 0.382 63.550 63.200 -0.053 0.000 1.115 254 S HN 0.343 nan 8.310 nan 0.000 0.461 255 F N 3.003 122.998 119.950 0.075 0.000 2.427 255 F HA 0.488 4.988 4.527 -0.046 0.000 0.346 255 F C 0.535 176.375 175.800 0.067 0.000 1.120 255 F CA -0.582 57.496 58.000 0.130 0.000 1.033 255 F CB 1.636 40.767 39.000 0.218 0.000 1.126 255 F HN 0.626 nan 8.300 nan 0.000 0.462 256 N N 4.109 122.931 118.700 0.203 0.000 2.479 256 N HA 0.641 5.355 4.740 -0.043 0.000 0.285 256 N C -1.131 174.455 175.510 0.127 0.000 1.075 256 N CA -0.372 52.748 53.050 0.118 0.000 0.967 256 N CB 0.760 39.273 38.487 0.045 0.000 1.137 256 N HN 0.539 nan 8.380 nan 0.000 0.472 257 I N -1.013 119.610 120.570 0.089 0.000 2.865 257 I HA 0.605 4.749 4.170 -0.043 0.000 0.302 257 I C -0.434 175.705 176.117 0.036 0.000 1.140 257 I CA -1.337 60.004 61.300 0.068 0.000 1.021 257 I CB 2.246 40.287 38.000 0.069 0.000 1.233 257 I HN 0.411 nan 8.210 nan 0.000 0.427 258 R N 1.980 122.492 120.500 0.020 0.000 2.577 258 R HA 0.309 4.623 4.340 -0.043 0.000 0.269 258 R C 0.565 176.865 176.300 0.001 0.000 1.084 258 R CA -0.653 55.449 56.100 0.004 0.000 1.163 258 R CB 0.444 30.738 30.300 -0.011 0.000 1.100 258 R HN 0.685 nan 8.270 nan 0.000 0.547 259 Q N 0.897 120.694 119.800 -0.005 0.000 2.152 259 Q HA -0.212 4.102 4.340 -0.043 0.000 0.206 259 Q C 0.798 176.788 176.000 -0.017 0.000 0.985 259 Q CA 2.200 57.996 55.803 -0.010 0.000 0.863 259 Q CB -0.349 28.383 28.738 -0.010 0.000 0.904 259 Q HN 0.713 nan 8.270 nan 0.000 0.422 260 D N -1.005 119.384 120.400 -0.019 0.000 2.103 260 D HA -0.173 4.441 4.640 -0.043 0.000 0.190 260 D C 1.766 178.062 176.300 -0.006 0.000 0.997 260 D CA 2.228 56.215 54.000 -0.022 0.000 0.833 260 D CB -0.743 40.032 40.800 -0.041 0.000 0.961 260 D HN 0.318 nan 8.370 nan 0.000 0.447 261 T N 0.691 115.249 114.554 0.006 0.000 2.652 261 T HA -0.231 4.094 4.350 -0.043 0.000 0.267 261 T C 1.912 176.619 174.700 0.011 0.000 1.039 261 T CA 1.729 63.860 62.100 0.051 0.000 1.153 261 T CB -0.350 68.555 68.868 0.062 0.000 0.863 261 T HN 0.074 nan 8.240 nan 0.000 0.428 262 M N 2.113 121.706 119.600 -0.012 0.000 2.106 262 M HA -0.106 4.349 4.480 -0.043 0.000 0.259 262 M C 1.687 177.935 176.300 -0.085 0.000 1.068 262 M CA 1.524 56.796 55.300 -0.046 0.000 1.100 262 M CB -0.609 31.973 32.600 -0.031 0.000 1.351 262 M HN 0.026 nan 8.290 nan 0.000 0.404 263 N N -0.153 118.507 118.700 -0.066 0.000 2.244 263 N HA -0.084 4.630 4.740 -0.043 0.000 0.183 263 N C 1.592 177.047 175.510 -0.092 0.000 1.016 263 N CA 1.883 54.884 53.050 -0.082 0.000 0.866 263 N CB -0.499 37.956 38.487 -0.053 0.000 0.980 263 N HN 0.565 nan 8.380 nan 0.000 0.430 264 V N -2.321 117.553 119.914 -0.066 0.000 3.650 264 V HA 0.212 4.306 4.120 -0.043 0.000 0.271 264 V C 0.906 176.883 176.094 -0.196 0.000 1.281 264 V CA -0.097 62.153 62.300 -0.083 0.000 1.120 264 V CB -0.355 31.486 31.823 0.030 0.000 0.856 264 V HN -0.209 nan 8.190 nan 0.000 0.443 265 V N 3.302 123.081 119.914 -0.225 0.000 2.529 265 V HA 0.211 4.305 4.120 -0.043 0.000 0.292 265 V C -2.046 173.820 176.094 -0.381 0.000 1.028 265 V CA -0.894 61.173 62.300 -0.387 0.000 1.074 265 V CB 0.499 32.142 31.823 -0.300 0.000 0.958 265 V HN 0.411 nan 8.190 nan 0.000 0.481 266 P HA 0.164 nan 4.420 nan 0.000 0.265 266 P C -0.632 176.556 177.300 -0.187 0.000 1.222 266 P CA 0.096 63.016 63.100 -0.301 0.000 0.767 266 P CB 0.166 31.675 31.700 -0.319 0.000 0.801 267 K N 2.877 123.220 120.400 -0.095 0.000 2.395 267 K HA 0.743 5.038 4.320 -0.043 0.000 0.247 267 K C -1.066 175.621 176.600 0.145 0.000 0.973 267 K CA -0.991 55.297 56.287 0.002 0.000 0.828 267 K CB 1.715 34.153 32.500 -0.104 0.000 1.272 267 K HN 0.054 nan 8.250 nan 0.000 0.439 268 I N 1.595 122.319 120.570 0.257 0.000 2.608 268 I HA 0.340 4.485 4.170 -0.043 0.000 0.295 268 I C -1.173 175.201 176.117 0.428 0.000 1.049 268 I CA -0.942 60.539 61.300 0.302 0.000 1.063 268 I CB 1.644 39.756 38.000 0.187 0.000 1.248 268 I HN 0.669 nan 8.210 nan 0.000 0.424 269 F N 6.858 126.904 119.950 0.161 0.000 2.411 269 F HA 0.562 5.064 4.527 -0.043 0.000 0.355 269 F C -0.421 175.349 175.800 -0.050 0.000 1.117 269 F CA -0.589 57.368 58.000 -0.072 0.000 1.139 269 F CB 0.458 39.372 39.000 -0.144 0.000 1.120 269 F HN 0.084 nan 8.300 nan 0.000 0.493 270 I N 5.313 125.633 120.570 -0.416 0.000 2.571 270 I HA 0.164 4.308 4.170 -0.043 0.000 0.289 270 I C -0.635 175.208 176.117 -0.457 0.000 1.115 270 I CA -0.749 60.344 61.300 -0.344 0.000 1.045 270 I CB 1.650 39.551 38.000 -0.165 0.000 1.238 270 I HN 0.459 nan 8.210 nan 0.000 0.424 271 D N 4.737 124.894 120.400 -0.405 0.000 2.708 271 D HA -0.220 4.394 4.640 -0.043 0.000 0.236 271 D C 0.396 176.463 176.300 -0.390 0.000 1.146 271 D CA 0.852 54.662 54.000 -0.317 0.000 0.662 271 D CB -0.925 39.753 40.800 -0.203 0.000 1.059 271 D HN 0.697 nan 8.370 nan 0.000 0.428 272 N N -1.304 116.968 118.700 -0.713 0.000 2.725 272 N HA -0.227 4.488 4.740 -0.043 0.000 0.249 272 N C 0.117 175.378 175.510 -0.414 0.000 1.103 272 N CA 1.511 54.183 53.050 -0.630 0.000 0.707 272 N CB -0.991 37.374 38.487 -0.203 0.000 1.043 272 N HN 0.796 nan 8.380 nan 0.000 0.553 273 I N -2.460 117.788 120.570 -0.535 0.000 2.894 273 I HA 0.430 4.574 4.170 -0.043 0.000 0.302 273 I C -1.129 174.912 176.117 -0.126 0.000 1.188 273 I CA -0.997 60.204 61.300 -0.165 0.000 1.014 273 I CB 1.897 39.885 38.000 -0.020 0.000 1.242 273 I HN -0.097 nan 8.210 nan 0.000 0.430 274 Y N 5.937 126.342 120.300 0.175 0.000 2.323 274 Y HA 0.606 5.131 4.550 -0.041 0.000 0.331 274 Y C 0.310 176.282 175.900 0.120 0.000 1.092 274 Y CA -0.691 57.523 58.100 0.191 0.000 1.150 274 Y CB 1.718 40.290 38.460 0.187 0.000 1.200 274 Y HN 0.465 nan 8.280 nan 0.000 0.472 275 I N -0.053 120.691 120.570 0.290 0.000 2.785 275 I HA 0.647 4.791 4.170 -0.043 0.000 0.302 275 I C -1.115 175.097 176.117 0.158 0.000 1.069 275 I CA -1.291 60.121 61.300 0.187 0.000 1.045 275 I CB 1.669 39.730 38.000 0.102 0.000 1.236 275 I HN 0.176 nan 8.210 nan 0.000 0.429 276 V N 3.268 123.269 119.914 0.145 0.000 2.585 276 V HA -0.028 4.067 4.120 -0.043 0.000 0.296 276 V C 0.626 176.760 176.094 0.066 0.000 1.035 276 V CA 0.178 62.528 62.300 0.083 0.000 1.084 276 V CB 0.422 32.316 31.823 0.120 0.000 0.953 276 V HN 0.829 nan 8.190 nan 0.000 0.483 277 D N 6.912 127.333 120.400 0.034 0.000 2.581 277 D HA -0.035 4.579 4.640 -0.043 0.000 0.238 277 D C -1.534 174.775 176.300 0.016 0.000 1.145 277 D CA -0.953 53.068 54.000 0.034 0.000 0.866 277 D CB 1.537 42.389 40.800 0.087 0.000 1.151 277 D HN 0.282 nan 8.370 nan 0.000 0.500 278 P HA -0.111 nan 4.420 nan 0.000 0.220 278 P C 1.120 178.425 177.300 0.009 0.000 1.144 278 P CA 1.121 64.102 63.100 -0.200 0.000 0.800 278 P CB 0.244 31.574 31.700 -0.618 0.000 0.772 279 T N -1.410 113.226 114.554 0.137 0.000 2.777 279 T HA -0.130 4.194 4.350 -0.043 0.000 0.266 279 T C 1.421 176.222 174.700 0.168 0.000 1.040 279 T CA 0.942 63.212 62.100 0.283 0.000 1.141 279 T CB -0.960 68.179 68.868 0.451 0.000 0.868 279 T HN 0.058 nan 8.240 nan 0.000 0.444 280 F N 1.877 121.814 119.950 -0.022 0.000 2.186 280 F HA -0.036 4.464 4.527 -0.045 0.000 0.299 280 F C 2.529 178.292 175.800 -0.061 0.000 1.090 280 F CA 1.106 59.052 58.000 -0.090 0.000 1.307 280 F CB -0.292 38.631 39.000 -0.128 0.000 1.019 280 F HN 0.105 nan 8.300 nan 0.000 0.489 281 Q N -0.373 119.482 119.800 0.093 0.000 2.167 281 Q HA -0.184 4.130 4.340 -0.043 0.000 0.202 281 Q C 2.162 178.146 176.000 -0.027 0.000 0.970 281 Q CA 1.422 57.237 55.803 0.020 0.000 0.855 281 Q CB -0.435 28.354 28.738 0.086 0.000 0.911 281 Q HN 0.432 nan 8.270 nan 0.000 0.438 282 L N 0.553 121.787 121.223 0.019 0.000 2.046 282 L HA -0.160 4.154 4.340 -0.043 0.000 0.208 282 L C 1.969 178.833 176.870 -0.011 0.000 1.077 282 L CA 1.451 56.320 54.840 0.049 0.000 0.747 282 L CB -0.592 41.542 42.059 0.125 0.000 0.896 282 L HN 0.140 nan 8.230 nan 0.000 0.432 283 L N 0.071 121.241 121.223 -0.087 0.000 2.046 283 L HA -0.195 4.119 4.340 -0.043 0.000 0.208 283 L C 2.378 179.130 176.870 -0.197 0.000 1.077 283 L CA 1.561 56.312 54.840 -0.149 0.000 0.747 283 L CB -1.110 40.780 42.059 -0.281 0.000 0.896 283 L HN 0.403 nan 8.230 nan 0.000 0.432 284 N N -1.165 117.356 118.700 -0.297 0.000 2.270 284 N HA -0.170 4.545 4.740 -0.043 0.000 0.181 284 N C 1.872 177.267 175.510 -0.193 0.000 1.016 284 N CA 1.132 54.022 53.050 -0.267 0.000 0.870 284 N CB -0.107 38.195 38.487 -0.308 0.000 0.979 284 N HN 0.388 nan 8.380 nan 0.000 0.431 285 M N 0.423 119.926 119.600 -0.162 0.000 2.117 285 M HA -0.104 4.350 4.480 -0.043 0.000 0.262 285 M C 1.726 177.859 176.300 -0.279 0.000 1.065 285 M CA 1.307 56.457 55.300 -0.250 0.000 1.114 285 M CB -0.012 32.514 32.600 -0.122 0.000 1.361 285 M HN 0.012 nan 8.290 nan 0.000 0.408 286 I N 0.242 120.784 120.570 -0.047 0.000 2.226 286 I HA -0.325 3.819 4.170 -0.043 0.000 0.245 286 I C 2.486 178.647 176.117 0.074 0.000 1.100 286 I CA 1.479 62.837 61.300 0.095 0.000 1.374 286 I CB -0.562 37.505 38.000 0.111 0.000 1.057 286 I HN 0.366 nan 8.210 nan 0.000 0.413 287 K N 1.292 121.704 120.400 0.019 0.000 2.148 287 K HA -0.201 4.093 4.320 -0.043 0.000 0.204 287 K C 2.285 178.868 176.600 -0.029 0.000 1.050 287 K CA 1.309 57.641 56.287 0.075 0.000 0.942 287 K CB -0.090 32.426 32.500 0.027 0.000 0.724 287 K HN 0.240 nan 8.250 nan 0.000 0.446 288 M N 0.007 119.505 119.600 -0.169 0.000 2.159 288 M HA -0.102 4.353 4.480 -0.043 0.000 0.263 288 M C 1.196 177.371 176.300 -0.208 0.000 1.063 288 M CA 1.571 56.723 55.300 -0.248 0.000 1.110 288 M CB -0.086 32.298 32.600 -0.360 0.000 1.374 288 M HN 0.150 nan 8.290 nan 0.000 0.411 289 F N -0.286 119.625 119.950 -0.065 0.000 2.546 289 F HA -0.137 4.365 4.527 -0.042 0.000 0.298 289 F C 2.686 178.442 175.800 -0.073 0.000 1.120 289 F CA 0.766 58.703 58.000 -0.104 0.000 1.456 289 F CB -0.227 38.704 39.000 -0.116 0.000 1.088 289 F HN 0.305 nan 8.300 nan 0.000 0.572 290 S N -0.322 115.458 115.700 0.134 0.000 2.461 290 S HA -0.142 4.303 4.470 -0.043 0.000 0.228 290 S C 0.991 175.628 174.600 0.062 0.000 1.005 290 S CA 0.115 58.392 58.200 0.128 0.000 0.942 290 S CB -0.223 63.145 63.200 0.280 0.000 0.776 290 S HN 0.285 nan 8.310 nan 0.000 0.514 291 Q N 1.456 121.260 119.800 0.007 0.000 2.293 291 Q HA 0.222 4.536 4.340 -0.043 0.000 0.263 291 Q C 1.093 177.050 176.000 -0.071 0.000 1.002 291 Q CA -0.097 55.681 55.803 -0.043 0.000 0.910 291 Q CB 0.136 28.831 28.738 -0.073 0.000 1.185 291 Q HN 0.200 nan 8.270 nan 0.000 0.401 292 I N 3.744 124.225 120.570 -0.148 0.000 2.145 292 I HA -0.358 3.786 4.170 -0.043 0.000 0.244 292 I C 0.769 176.807 176.117 -0.132 0.000 1.075 292 I CA 1.863 63.028 61.300 -0.226 0.000 1.332 292 I CB -0.644 37.053 38.000 -0.504 0.000 1.033 292 I HN 0.828 nan 8.210 nan 0.000 0.410 293 D N -0.167 120.176 120.400 -0.096 0.000 2.133 293 D HA -0.200 4.415 4.640 -0.043 0.000 0.195 293 D C 2.292 178.586 176.300 -0.011 0.000 0.997 293 D CA 1.036 55.009 54.000 -0.044 0.000 0.840 293 D CB -0.045 40.738 40.800 -0.028 0.000 0.947 293 D HN 0.211 nan 8.370 nan 0.000 0.452 294 R N 0.180 120.674 120.500 -0.010 0.000 2.092 294 R HA -0.010 4.304 4.340 -0.043 0.000 0.231 294 R C 2.418 178.736 176.300 0.030 0.000 1.119 294 R CA 0.475 56.586 56.100 0.018 0.000 0.970 294 R CB -0.828 29.455 30.300 -0.029 0.000 0.864 294 R HN 0.333 nan 8.270 nan 0.000 0.440 295 L N 0.910 122.140 121.223 0.011 0.000 2.093 295 L HA -0.155 4.159 4.340 -0.043 0.000 0.208 295 L C 2.218 179.058 176.870 -0.050 0.000 1.085 295 L CA 1.357 56.169 54.840 -0.046 0.000 0.755 295 L CB -0.349 41.657 42.059 -0.088 0.000 0.904 295 L HN 0.249 nan 8.230 nan 0.000 0.435 296 E N -0.129 120.053 120.200 -0.030 0.000 2.110 296 E HA -0.226 4.098 4.350 -0.043 0.000 0.193 296 E C 1.624 178.245 176.600 0.036 0.000 0.988 296 E CA 1.209 57.603 56.400 -0.009 0.000 0.804 296 E CB -0.058 29.634 29.700 -0.013 0.000 0.745 296 E HN 0.491 nan 8.360 nan 0.000 0.458 297 D N 0.804 121.247 120.400 0.073 0.000 2.144 297 D HA -0.129 4.486 4.640 -0.043 0.000 0.200 297 D C 2.004 178.455 176.300 0.251 0.000 0.978 297 D CA 0.529 54.636 54.000 0.179 0.000 0.833 297 D CB -0.184 40.782 40.800 0.278 0.000 0.961 297 D HN 0.085 nan 8.370 nan 0.000 0.470 298 L N 1.219 122.489 121.223 0.080 0.000 2.079 298 L HA -0.178 4.136 4.340 -0.043 0.000 0.210 298 L C 2.215 179.126 176.870 0.068 0.000 1.081 298 L CA 1.905 56.743 54.840 -0.004 0.000 0.752 298 L CB -0.734 41.130 42.059 -0.326 0.000 0.896 298 L HN 0.023 nan 8.230 nan 0.000 0.433 299 S N -1.607 114.109 115.700 0.027 0.000 2.395 299 S HA -0.158 4.286 4.470 -0.043 0.000 0.225 299 S C 2.066 176.698 174.600 0.053 0.000 1.027 299 S CA 0.790 59.004 58.200 0.023 0.000 0.965 299 S CB -0.477 62.721 63.200 -0.002 0.000 0.812 299 S HN 0.481 nan 8.310 nan 0.000 0.482 300 K N 1.070 121.513 120.400 0.072 0.000 2.044 300 K HA -0.069 4.225 4.320 -0.043 0.000 0.210 300 K C 0.285 176.931 176.600 0.077 0.000 1.049 300 K CA 1.660 57.989 56.287 0.069 0.000 0.927 300 K CB -0.052 32.493 32.500 0.075 0.000 0.713 300 K HN 0.417 nan 8.250 nan 0.000 0.443 301 D N -1.417 119.057 120.400 0.123 0.000 2.364 301 D HA 0.151 4.766 4.640 -0.043 0.000 0.251 301 D C -2.427 173.981 176.300 0.179 0.000 1.282 301 D CA -1.977 52.087 54.000 0.108 0.000 0.927 301 D CB 1.380 42.218 40.800 0.064 0.000 1.267 301 D HN -0.198 nan 8.370 nan 0.000 0.531 302 P HA -0.078 nan 4.420 nan 0.000 0.217 302 P C 1.215 178.613 177.300 0.164 0.000 1.150 302 P CA 0.734 63.936 63.100 0.171 0.000 0.832 302 P CB 0.547 32.295 31.700 0.079 0.000 0.787 303 E N 0.216 120.469 120.200 0.089 0.000 2.118 303 E HA -0.228 4.097 4.350 -0.043 0.000 0.195 303 E C 1.874 178.490 176.600 0.027 0.000 0.992 303 E CA 1.185 57.616 56.400 0.052 0.000 0.804 303 E CB -0.664 29.051 29.700 0.024 0.000 0.741 303 E HN 0.368 nan 8.360 nan 0.000 0.458 304 K N 0.115 120.497 120.400 -0.030 0.000 2.074 304 K HA -0.154 4.141 4.320 -0.043 0.000 0.209 304 K C 1.982 178.436 176.600 -0.243 0.000 1.048 304 K CA 1.405 57.573 56.287 -0.198 0.000 0.926 304 K CB -0.225 32.043 32.500 -0.388 0.000 0.713 304 K HN 0.057 nan 8.250 nan 0.000 0.444 305 F N 0.916 120.920 119.950 0.090 0.000 2.456 305 F HA -0.037 4.464 4.527 -0.043 0.000 0.298 305 F C 2.239 178.098 175.800 0.099 0.000 1.104 305 F CA 0.422 58.500 58.000 0.130 0.000 1.435 305 F CB -0.356 38.768 39.000 0.207 0.000 1.078 305 F HN 0.177 nan 8.300 nan 0.000 0.546 306 N N 1.313 120.131 118.700 0.196 0.000 2.069 306 N HA -0.188 4.526 4.740 -0.043 0.000 0.191 306 N C 1.971 177.537 175.510 0.093 0.000 1.031 306 N CA 1.636 54.758 53.050 0.121 0.000 0.852 306 N CB -0.426 38.106 38.487 0.075 0.000 1.018 306 N HN 0.231 nan 8.380 nan 0.000 0.423 307 A N 1.063 123.926 122.820 0.071 0.000 1.858 307 A HA -0.123 4.172 4.320 -0.043 0.000 0.216 307 A C 2.338 179.967 177.584 0.075 0.000 1.190 307 A CA 1.554 53.625 52.037 0.057 0.000 0.617 307 A CB -0.561 18.461 19.000 0.037 0.000 0.827 307 A HN 0.412 nan 8.150 nan 0.000 0.443 308 R N -1.712 118.842 120.500 0.091 0.000 2.075 308 R HA -0.110 4.205 4.340 -0.043 0.000 0.232 308 R C 2.255 178.638 176.300 0.138 0.000 1.126 308 R CA 1.651 57.818 56.100 0.111 0.000 0.963 308 R CB -0.438 29.936 30.300 0.122 0.000 0.858 308 R HN 0.588 nan 8.270 nan 0.000 0.435 309 M N 1.031 120.736 119.600 0.175 0.000 2.065 309 M HA -0.117 4.338 4.480 -0.043 0.000 0.259 309 M C 2.198 178.562 176.300 0.106 0.000 1.069 309 M CA 2.077 57.477 55.300 0.167 0.000 1.110 309 M CB -0.466 32.243 32.600 0.181 0.000 1.328 309 M HN 0.135 nan 8.290 nan 0.000 0.405 310 A N -0.985 121.882 122.820 0.078 0.000 1.883 310 A HA -0.196 4.098 4.320 -0.043 0.000 0.217 310 A C 2.220 179.843 177.584 0.066 0.000 1.186 310 A CA 2.553 54.617 52.037 0.045 0.000 0.624 310 A CB -1.594 17.426 19.000 0.033 0.000 0.822 310 A HN 0.641 nan 8.150 nan 0.000 0.444 311 T N 0.151 114.752 114.554 0.079 0.000 2.720 311 T HA -0.181 4.144 4.350 -0.043 0.000 0.268 311 T C 1.937 176.718 174.700 0.135 0.000 1.037 311 T CA 1.868 64.022 62.100 0.088 0.000 1.144 311 T CB -0.332 68.578 68.868 0.070 0.000 0.864 311 T HN 0.468 nan 8.240 nan 0.000 0.444 312 M N 0.279 119.961 119.600 0.137 0.000 2.175 312 M HA 0.050 4.505 4.480 -0.043 0.000 0.264 312 M C 2.252 178.701 176.300 0.249 0.000 1.063 312 M CA 1.328 56.737 55.300 0.182 0.000 1.119 312 M CB -0.566 32.123 32.600 0.148 0.000 1.377 312 M HN 0.182 nan 8.290 nan 0.000 0.415 313 L N -0.144 121.187 121.223 0.179 0.000 2.017 313 L HA -0.228 4.086 4.340 -0.043 0.000 0.208 313 L C 2.525 179.539 176.870 0.241 0.000 1.073 313 L CA 1.249 56.194 54.840 0.175 0.000 0.745 313 L CB -0.606 41.419 42.059 -0.057 0.000 0.894 313 L HN 0.257 nan 8.230 nan 0.000 0.432 314 E N -0.076 120.229 120.200 0.175 0.000 2.033 314 E HA -0.318 4.007 4.350 -0.043 0.000 0.199 314 E C 2.072 178.811 176.600 0.232 0.000 1.011 314 E CA 1.867 58.371 56.400 0.173 0.000 0.815 314 E CB -0.562 29.206 29.700 0.113 0.000 0.755 314 E HN 0.404 nan 8.360 nan 0.000 0.451 315 Y N 0.077 120.461 120.300 0.141 0.000 2.081 315 Y HA -0.270 4.254 4.550 -0.042 0.000 0.280 315 Y C 2.228 178.228 175.900 0.167 0.000 1.163 315 Y CA 2.156 60.347 58.100 0.151 0.000 1.135 315 Y CB -0.542 37.992 38.460 0.123 0.000 0.970 315 Y HN -0.008 nan 8.280 nan 0.000 0.498 316 V N 0.976 121.097 119.914 0.346 0.000 2.343 316 V HA -0.321 3.774 4.120 -0.043 0.000 0.247 316 V C 2.583 178.777 176.094 0.167 0.000 1.051 316 V CA 2.319 64.807 62.300 0.314 0.000 1.036 316 V CB -0.732 31.368 31.823 0.462 0.000 0.654 316 V HN 0.415 nan 8.190 nan 0.000 0.451 317 R N -1.072 119.581 120.500 0.255 0.000 2.080 317 R HA -0.241 4.074 4.340 -0.043 0.000 0.236 317 R C 2.407 178.760 176.300 0.088 0.000 1.137 317 R CA 2.380 58.602 56.100 0.202 0.000 0.943 317 R CB -0.531 29.998 30.300 0.382 0.000 0.846 317 R HN 0.582 nan 8.270 nan 0.000 0.431 318 Y N 1.079 121.348 120.300 -0.052 0.000 2.200 318 Y HA -0.127 4.397 4.550 -0.043 0.000 0.290 318 Y C 2.151 177.909 175.900 -0.237 0.000 1.137 318 Y CA 2.205 60.230 58.100 -0.125 0.000 1.163 318 Y CB -0.359 38.025 38.460 -0.127 0.000 0.988 318 Y HN 0.056 nan 8.280 nan 0.000 0.518 319 T N -0.698 113.573 114.554 -0.471 0.000 2.857 319 T HA -0.099 4.226 4.350 -0.043 0.000 0.266 319 T C 0.964 175.258 174.700 -0.675 0.000 1.048 319 T CA 1.668 63.316 62.100 -0.754 0.000 1.139 319 T CB -0.196 67.957 68.868 -1.192 0.000 0.874 319 T HN 0.458 nan 8.240 nan 0.000 0.455 320 H N -0.378 118.597 119.070 -0.157 0.000 2.672 320 H HA 0.392 4.922 4.556 -0.042 0.000 0.277 320 H C 1.589 176.838 175.328 -0.132 0.000 1.074 320 H CA 0.102 56.080 56.048 -0.116 0.000 1.173 320 H CB 0.157 29.887 29.762 -0.053 0.000 1.558 320 H HN 0.437 nan 8.280 nan 0.000 0.539 321 G N 2.096 110.850 108.800 -0.078 0.000 2.323 321 G HA2 -0.286 3.648 3.960 -0.043 0.000 0.292 321 G HA3 -0.286 3.648 3.960 -0.043 0.000 0.292 321 G C 0.122 174.969 174.900 -0.088 0.000 1.040 321 G CA 0.088 45.139 45.100 -0.082 0.000 0.942 321 G HN 0.388 nan 8.290 nan 0.000 0.506 322 I N 0.040 120.544 120.570 -0.110 0.000 2.371 322 I HA 0.313 4.457 4.170 -0.043 0.000 0.290 322 I C 0.780 176.652 176.117 -0.409 0.000 1.028 322 I CA -0.570 60.575 61.300 -0.258 0.000 1.345 322 I CB 1.557 39.375 38.000 -0.304 0.000 1.407 322 I HN 0.027 nan 8.210 nan 0.000 0.501 323 V N 8.033 127.740 119.914 -0.346 0.000 2.465 323 V HA 0.281 4.375 4.120 -0.043 0.000 0.279 323 V C -0.456 175.420 176.094 -0.364 0.000 1.045 323 V CA -0.179 61.968 62.300 -0.256 0.000 0.938 323 V CB 1.052 32.811 31.823 -0.107 0.000 0.986 323 V HN 0.470 nan 8.190 nan 0.000 0.467 324 F N 6.409 126.378 119.950 0.032 0.000 2.467 324 F HA 0.377 4.878 4.527 -0.043 0.000 0.349 324 F C 0.696 176.513 175.800 0.027 0.000 1.182 324 F CA -0.765 57.255 58.000 0.034 0.000 1.279 324 F CB 0.216 39.240 39.000 0.041 0.000 1.626 324 F HN 0.625 nan 8.300 nan 0.000 0.596 325 D N -0.038 120.439 120.400 0.128 0.000 2.185 325 D HA 0.175 4.790 4.640 -0.043 0.000 0.247 325 D C 1.041 177.397 176.300 0.093 0.000 1.027 325 D CA -0.800 53.256 54.000 0.094 0.000 0.861 325 D CB 2.132 42.960 40.800 0.047 0.000 1.202 325 D HN 0.446 nan 8.370 nan 0.000 0.453 326 G N 1.562 110.411 108.800 0.081 0.000 3.158 326 G HA2 -0.196 3.738 3.960 -0.043 0.000 0.204 326 G HA3 -0.196 3.738 3.960 -0.043 0.000 0.204 326 G C 0.536 175.470 174.900 0.056 0.000 1.226 326 G CA 0.200 45.343 45.100 0.071 0.000 1.039 326 G HN 0.517 nan 8.290 nan 0.000 0.496 327 K N 0.022 120.452 120.400 0.050 0.000 2.389 327 K HA 0.531 4.825 4.320 -0.043 0.000 0.261 327 K C -0.799 175.822 176.600 0.035 0.000 1.014 327 K CA -0.921 55.388 56.287 0.036 0.000 0.920 327 K CB 0.615 33.129 32.500 0.022 0.000 1.149 327 K HN -0.081 nan 8.250 nan 0.000 0.444 328 R N 2.921 123.447 120.500 0.044 0.000 3.146 328 R HA 0.073 4.388 4.340 -0.043 0.000 0.283 328 R C -1.337 175.006 176.300 0.072 0.000 1.375 328 R CA -0.886 55.246 56.100 0.054 0.000 1.029 328 R CB 0.009 30.338 30.300 0.048 0.000 1.375 328 R HN 1.009 nan 8.270 nan 0.000 0.380 329 N N 1.042 119.783 118.700 0.069 0.000 2.307 329 N HA -0.027 4.688 4.740 -0.043 0.000 0.230 329 N C 0.411 175.987 175.510 0.110 0.000 1.297 329 N CA -0.005 53.082 53.050 0.060 0.000 0.884 329 N CB 0.351 38.858 38.487 0.034 0.000 1.115 329 N HN 0.395 nan 8.380 nan 0.000 0.436 330 N N -2.651 116.077 118.700 0.047 0.000 2.656 330 N HA -0.253 4.462 4.740 -0.043 0.000 0.244 330 N C 0.210 175.854 175.510 0.223 0.000 1.151 330 N CA 1.353 54.419 53.050 0.026 0.000 0.865 330 N CB -0.799 37.547 38.487 -0.235 0.000 1.177 330 N HN 0.586 nan 8.380 nan 0.000 0.586 331 M N 0.531 120.282 119.600 0.253 0.000 1.682 331 M HA 0.081 4.536 4.480 -0.043 0.000 0.110 331 M C -1.317 175.086 176.300 0.172 0.000 1.049 331 M CA -0.423 55.024 55.300 0.245 0.000 0.634 331 M CB -1.546 31.135 32.600 0.134 0.000 0.771 331 M HN -0.172 nan 8.290 nan 0.000 0.342 332 P HA -0.188 nan 4.420 nan 0.000 0.015 332 P C -0.953 176.409 177.300 0.103 0.000 0.540 332 P CA 0.718 63.877 63.100 0.099 0.000 1.034 332 P CB -1.321 30.422 31.700 0.072 0.000 1.904 333 M N -0.886 118.800 119.600 0.144 0.000 2.292 333 M HA 0.187 4.641 4.480 -0.043 0.000 0.342 333 M C 0.563 176.913 176.300 0.083 0.000 1.538 333 M CA -0.094 55.285 55.300 0.132 0.000 1.163 333 M CB 0.504 33.233 32.600 0.215 0.000 1.823 333 M HN -0.083 nan 8.290 nan 0.000 0.462 334 K N 3.085 123.514 120.400 0.048 0.000 2.426 334 K HA -0.143 4.151 4.320 -0.043 0.000 0.251 334 K C -1.460 175.154 176.600 0.022 0.000 1.049 334 K CA 0.709 57.011 56.287 0.026 0.000 1.147 334 K CB -0.020 32.489 32.500 0.014 0.000 0.750 334 K HN 0.943 nan 8.250 nan 0.000 0.478 335 C N 6.775 126.078 119.300 0.005 0.000 2.344 335 C HA 0.459 4.893 4.460 -0.043 0.000 0.326 335 C C -0.307 174.671 174.990 -0.021 0.000 1.201 335 C CA -1.168 57.842 59.018 -0.013 0.000 1.410 335 C CB 0.003 27.725 27.740 -0.030 0.000 2.070 335 C HN 0.501 nan 8.230 nan 0.000 0.445 336 I N 4.795 125.351 120.570 -0.025 0.000 2.354 336 I HA 0.438 4.583 4.170 -0.043 0.000 0.292 336 I C -0.051 176.044 176.117 -0.036 0.000 0.989 336 I CA -0.803 60.481 61.300 -0.026 0.000 1.188 336 I CB 1.193 39.180 38.000 -0.022 0.000 1.342 336 I HN 0.459 nan 8.210 nan 0.000 0.457 337 I N 4.914 125.467 120.570 -0.029 0.000 2.396 337 I HA 0.273 4.417 4.170 -0.043 0.000 0.292 337 I C 0.474 176.573 176.117 -0.030 0.000 0.999 337 I CA -0.222 61.059 61.300 -0.032 0.000 1.310 337 I CB 0.529 38.520 38.000 -0.015 0.000 1.404 337 I HN 0.375 nan 8.210 nan 0.000 0.496 338 D N 5.410 125.785 120.400 -0.043 0.000 2.493 338 D HA 0.150 4.764 4.640 -0.043 0.000 0.235 338 D C 0.761 177.042 176.300 -0.032 0.000 1.117 338 D CA -0.191 53.786 54.000 -0.039 0.000 0.930 338 D CB 0.601 41.367 40.800 -0.057 0.000 1.010 338 D HN 0.628 nan 8.370 nan 0.000 0.514 339 E N 1.545 121.736 120.200 -0.015 0.000 2.171 339 E HA -0.197 4.128 4.350 -0.043 0.000 0.197 339 E C 1.133 177.729 176.600 -0.007 0.000 0.997 339 E CA 0.866 57.262 56.400 -0.006 0.000 0.810 339 E CB 0.300 30.005 29.700 0.007 0.000 0.738 339 E HN 0.430 nan 8.360 nan 0.000 0.467 340 N N 0.551 119.245 118.700 -0.010 0.000 2.250 340 N HA -0.054 4.660 4.740 -0.043 0.000 0.181 340 N C 1.147 176.651 175.510 -0.010 0.000 1.017 340 N CA 0.737 53.783 53.050 -0.007 0.000 0.866 340 N CB -0.058 38.426 38.487 -0.006 0.000 0.985 340 N HN 0.157 nan 8.380 nan 0.000 0.429 341 N N 0.927 119.612 118.700 -0.026 0.000 2.336 341 N HA 0.083 4.797 4.740 -0.043 0.000 0.189 341 N C -0.366 175.114 175.510 -0.050 0.000 1.113 341 N CA -0.011 53.017 53.050 -0.036 0.000 0.858 341 N CB 0.417 38.867 38.487 -0.061 0.000 0.970 341 N HN 0.123 nan 8.380 nan 0.000 0.471 342 R N 0.412 120.890 120.500 -0.037 0.000 3.205 342 R HA -0.145 4.170 4.340 -0.043 0.000 0.249 342 R C -0.964 175.290 176.300 -0.076 0.000 0.937 342 R CA 0.513 56.598 56.100 -0.024 0.000 0.641 342 R CB -1.823 28.492 30.300 0.024 0.000 1.114 342 R HN 0.264 nan 8.270 nan 0.000 0.451 343 I N 0.209 120.698 120.570 -0.134 0.000 2.534 343 I HA 0.280 4.425 4.170 -0.043 0.000 0.288 343 I C -0.083 175.948 176.117 -0.142 0.000 1.077 343 I CA -1.077 60.088 61.300 -0.224 0.000 1.051 343 I CB 2.358 40.118 38.000 -0.401 0.000 1.234 343 I HN -0.200 nan 8.210 nan 0.000 0.425 344 V N 4.850 124.692 119.914 -0.120 0.000 2.370 344 V HA 0.317 4.411 4.120 -0.043 0.000 0.279 344 V C 0.263 176.302 176.094 -0.090 0.000 1.029 344 V CA -0.389 61.852 62.300 -0.098 0.000 0.870 344 V CB 1.495 33.248 31.823 -0.117 0.000 0.984 344 V HN 0.697 nan 8.190 nan 0.000 0.451 345 T N 4.974 119.485 114.554 -0.072 0.000 2.817 345 T HA 0.451 4.775 4.350 -0.043 0.000 0.293 345 T C -0.150 174.536 174.700 -0.024 0.000 0.964 345 T CA -0.170 61.898 62.100 -0.053 0.000 1.085 345 T CB 1.199 70.040 68.868 -0.044 0.000 0.921 345 T HN 0.380 nan 8.240 nan 0.000 0.502 346 V N 4.699 124.614 119.914 0.002 0.000 2.326 346 V HA 0.284 4.378 4.120 -0.043 0.000 0.281 346 V C 0.587 176.731 176.094 0.083 0.000 1.015 346 V CA -1.117 61.208 62.300 0.042 0.000 0.823 346 V CB 1.227 33.086 31.823 0.061 0.000 1.009 346 V HN 1.069 nan 8.190 nan 0.000 0.436 347 T N 0.613 115.210 114.554 0.072 0.000 2.751 347 T HA 0.180 4.505 4.350 -0.043 0.000 0.290 347 T C 1.025 175.802 174.700 0.129 0.000 0.919 347 T CA 0.241 62.388 62.100 0.079 0.000 1.136 347 T CB 0.618 69.509 68.868 0.039 0.000 0.875 347 T HN 0.865 nan 8.240 nan 0.000 0.532 348 T N -0.866 113.794 114.554 0.178 0.000 3.044 348 T HA 0.115 4.440 4.350 -0.043 0.000 0.260 348 T C 1.482 176.271 174.700 0.148 0.000 1.019 348 T CA -0.618 61.656 62.100 0.289 0.000 0.921 348 T CB -0.062 69.072 68.868 0.444 0.000 1.053 348 T HN 0.558 nan 8.240 nan 0.000 0.533 349 K N 1.904 122.331 120.400 0.044 0.000 2.362 349 K HA -0.107 4.188 4.320 -0.043 0.000 0.202 349 K C 1.240 177.770 176.600 -0.116 0.000 1.045 349 K CA 1.562 57.830 56.287 -0.033 0.000 0.936 349 K CB -0.528 31.960 32.500 -0.019 0.000 0.747 349 K HN 0.271 nan 8.250 nan 0.000 0.467 350 D N -0.320 119.968 120.400 -0.187 0.000 2.194 350 D HA -0.077 4.538 4.640 -0.043 0.000 0.204 350 D C 1.257 177.248 176.300 -0.516 0.000 0.964 350 D CA 1.178 54.948 54.000 -0.384 0.000 0.846 350 D CB -0.037 40.423 40.800 -0.566 0.000 0.962 350 D HN 0.440 nan 8.370 nan 0.000 0.490 351 Y N -1.555 118.550 120.300 -0.326 0.000 2.498 351 Y HA 0.178 4.702 4.550 -0.043 0.000 0.259 351 Y C 0.402 175.689 175.900 -1.021 0.000 1.086 351 Y CA -0.382 57.292 58.100 -0.711 0.000 1.287 351 Y CB 0.654 38.514 38.460 -0.999 0.000 1.146 351 Y HN -0.216 nan 8.280 nan 0.000 0.523 352 F N -1.652 118.195 119.950 -0.172 0.000 2.640 352 F HA 0.267 4.770 4.527 -0.040 0.000 0.324 352 F C 1.368 176.898 175.800 -0.450 0.000 1.077 352 F CA -0.965 56.771 58.000 -0.439 0.000 0.965 352 F CB 0.925 39.252 39.000 -1.121 0.000 1.351 352 F HN -0.308 nan 8.300 nan 0.000 0.487 353 S N 0.311 115.907 115.700 -0.172 0.000 2.402 353 S HA -0.074 4.371 4.470 -0.043 0.000 0.229 353 S C 0.374 174.968 174.600 -0.009 0.000 1.021 353 S CA 0.451 58.629 58.200 -0.038 0.000 0.974 353 S CB -1.057 62.204 63.200 0.102 0.000 0.800 353 S HN 0.399 nan 8.310 nan 0.000 0.484 354 F N 1.763 121.818 119.950 0.176 0.000 2.427 354 F HA 0.600 5.104 4.527 -0.038 0.000 0.352 354 F C 1.184 177.054 175.800 0.117 0.000 1.100 354 F CA -1.607 56.462 58.000 0.116 0.000 1.191 354 F CB 0.528 39.575 39.000 0.078 0.000 1.128 354 F HN -0.235 nan 8.300 nan 0.000 0.533 355 K N 2.445 122.962 120.400 0.195 0.000 2.001 355 K HA -0.159 4.136 4.320 -0.043 0.000 0.214 355 K C 0.188 176.880 176.600 0.154 0.000 1.050 355 K CA 2.087 58.445 56.287 0.119 0.000 0.934 355 K CB -0.212 32.344 32.500 0.094 0.000 0.718 355 K HN 0.804 nan 8.250 nan 0.000 0.443 356 K N -0.920 119.600 120.400 0.200 0.000 2.495 356 K HA 0.469 4.764 4.320 -0.043 0.000 0.268 356 K C -1.542 175.153 176.600 0.158 0.000 1.008 356 K CA -1.092 55.297 56.287 0.170 0.000 0.882 356 K CB 2.036 34.574 32.500 0.065 0.000 1.443 356 K HN 0.041 nan 8.250 nan 0.000 0.447 357 C N 2.399 121.752 119.300 0.089 0.000 2.322 357 C HA 0.507 4.941 4.460 -0.043 0.000 0.324 357 C C -0.607 174.339 174.990 -0.073 0.000 1.249 357 C CA -0.745 58.257 59.018 -0.027 0.000 1.453 357 C CB -0.655 27.102 27.740 0.029 0.000 2.145 357 C HN 0.723 nan 8.230 nan 0.000 0.466 358 L N 6.860 127.979 121.223 -0.172 0.000 2.278 358 L HA 0.440 4.755 4.340 -0.043 0.000 0.287 358 L C -0.194 176.701 176.870 0.043 0.000 1.072 358 L CA -0.310 54.459 54.840 -0.118 0.000 0.819 358 L CB 1.065 43.009 42.059 -0.191 0.000 1.176 358 L HN 0.415 nan 8.230 nan 0.000 0.435 359 V N 4.169 124.095 119.914 0.020 0.000 2.318 359 V HA 0.241 4.335 4.120 -0.043 0.000 0.271 359 V C -0.236 175.936 176.094 0.129 0.000 1.030 359 V CA -0.577 61.781 62.300 0.096 0.000 0.844 359 V CB 0.486 32.297 31.823 -0.020 0.000 1.015 359 V HN 0.373 nan 8.190 nan 0.000 0.460 360 Y N 4.229 124.585 120.300 0.093 0.000 2.304 360 Y HA 0.349 4.879 4.550 -0.033 0.000 0.327 360 Y C 1.091 177.130 175.900 0.232 0.000 1.209 360 Y CA -0.623 57.565 58.100 0.148 0.000 1.299 360 Y CB 1.018 39.581 38.460 0.172 0.000 1.249 360 Y HN 0.458 nan 8.280 nan 0.000 0.519 361 L N 1.364 122.793 121.223 0.344 0.000 2.616 361 L HA 0.212 4.526 4.340 -0.043 0.000 0.229 361 L C -0.503 176.629 176.870 0.438 0.000 1.110 361 L CA 0.354 55.388 54.840 0.323 0.000 0.884 361 L CB 0.182 42.343 42.059 0.169 0.000 1.115 361 L HN 0.543 nan 8.230 nan 0.000 0.481 362 D N 0.405 121.025 120.400 0.367 0.000 2.462 362 D HA 0.083 4.698 4.640 -0.043 0.000 0.245 362 D C 0.564 176.854 176.300 -0.016 0.000 1.122 362 D CA -0.062 54.038 54.000 0.166 0.000 0.864 362 D CB 2.174 43.053 40.800 0.131 0.000 1.098 362 D HN 0.041 nan 8.370 nan 0.000 0.541 363 E N 2.221 122.143 120.200 -0.462 0.000 2.110 363 E HA -0.222 4.102 4.350 -0.043 0.000 0.193 363 E C 1.588 177.997 176.600 -0.318 0.000 0.988 363 E CA 1.219 57.209 56.400 -0.683 0.000 0.804 363 E CB 0.321 29.356 29.700 -1.108 0.000 0.745 363 E HN 0.353 nan 8.360 nan 0.000 0.458 364 N N 0.164 118.742 118.700 -0.203 0.000 2.244 364 N HA -0.142 4.573 4.740 -0.043 0.000 0.183 364 N C 1.772 177.223 175.510 -0.098 0.000 1.016 364 N CA 1.451 54.422 53.050 -0.130 0.000 0.866 364 N CB -0.689 37.749 38.487 -0.082 0.000 0.980 364 N HN 0.092 nan 8.380 nan 0.000 0.430 365 V N 0.822 120.711 119.914 -0.042 0.000 2.427 365 V HA -0.127 3.967 4.120 -0.043 0.000 0.248 365 V C 2.468 178.493 176.094 -0.115 0.000 1.051 365 V CA 1.150 63.465 62.300 0.025 0.000 1.048 365 V CB -0.739 31.200 31.823 0.193 0.000 0.666 365 V HN 0.243 nan 8.190 nan 0.000 0.456 366 L N 0.319 121.351 121.223 -0.318 0.000 1.994 366 L HA -0.129 4.186 4.340 -0.043 0.000 0.208 366 L C 2.548 179.172 176.870 -0.410 0.000 1.071 366 L CA 2.267 56.670 54.840 -0.728 0.000 0.745 366 L CB -0.813 40.886 42.059 -0.599 0.000 0.892 366 L HN 0.264 nan 8.230 nan 0.000 0.431 367 S N -0.977 114.559 115.700 -0.272 0.000 2.374 367 S HA -0.242 4.202 4.470 -0.043 0.000 0.227 367 S C 2.127 176.625 174.600 -0.171 0.000 1.037 367 S CA 1.585 59.665 58.200 -0.200 0.000 1.024 367 S CB -0.598 62.506 63.200 -0.160 0.000 0.861 367 S HN 0.663 nan 8.310 nan 0.000 0.456 368 S N 0.995 116.608 115.700 -0.145 0.000 2.371 368 S HA -0.122 4.322 4.470 -0.043 0.000 0.224 368 S C 1.465 175.995 174.600 -0.117 0.000 1.029 368 S CA 1.214 59.350 58.200 -0.106 0.000 0.978 368 S CB -0.469 62.692 63.200 -0.065 0.000 0.833 368 S HN 0.364 nan 8.310 nan 0.000 0.466 369 D N 1.103 121.420 120.400 -0.138 0.000 2.144 369 D HA 0.029 4.643 4.640 -0.043 0.000 0.200 369 D C 1.782 177.938 176.300 -0.239 0.000 0.978 369 D CA 0.855 54.775 54.000 -0.133 0.000 0.833 369 D CB -0.234 40.529 40.800 -0.062 0.000 0.961 369 D HN 0.447 nan 8.370 nan 0.000 0.470 370 I N 0.080 120.473 120.570 -0.293 0.000 2.252 370 I HA -0.205 3.939 4.170 -0.043 0.000 0.245 370 I C 2.164 178.129 176.117 -0.254 0.000 1.102 370 I CA 0.402 61.499 61.300 -0.337 0.000 1.385 370 I CB -0.059 37.766 38.000 -0.291 0.000 1.064 370 I HN 0.052 nan 8.210 nan 0.000 0.414 371 L N 0.853 121.965 121.223 -0.183 0.000 2.083 371 L HA -0.242 4.072 4.340 -0.043 0.000 0.209 371 L C 1.900 178.692 176.870 -0.130 0.000 1.083 371 L CA 2.002 56.760 54.840 -0.136 0.000 0.752 371 L CB -0.826 41.171 42.059 -0.104 0.000 0.899 371 L HN 0.168 nan 8.230 nan 0.000 0.433 372 D N -0.396 119.925 120.400 -0.131 0.000 2.182 372 D HA -0.160 4.455 4.640 -0.043 0.000 0.201 372 D C 2.110 178.329 176.300 -0.135 0.000 0.986 372 D CA 1.319 55.255 54.000 -0.107 0.000 0.847 372 D CB -0.099 40.650 40.800 -0.085 0.000 0.942 372 D HN 0.396 nan 8.370 nan 0.000 0.467 373 L N 0.303 121.391 121.223 -0.226 0.000 2.599 373 L HA 0.014 4.328 4.340 -0.043 0.000 0.230 373 L C 0.129 176.869 176.870 -0.216 0.000 1.141 373 L CA 0.033 54.685 54.840 -0.313 0.000 0.877 373 L CB -0.260 41.403 42.059 -0.661 0.000 1.009 373 L HN -0.029 nan 8.230 nan 0.000 0.447 374 N N -0.380 118.234 118.700 -0.144 0.000 2.747 374 N HA -0.168 4.546 4.740 -0.043 0.000 0.249 374 N C 0.077 175.543 175.510 -0.073 0.000 1.107 374 N CA 1.008 54.010 53.050 -0.080 0.000 0.707 374 N CB -1.180 37.288 38.487 -0.032 0.000 1.054 374 N HN 0.372 nan 8.380 nan 0.000 0.555 375 A N 0.171 122.913 122.820 -0.130 0.000 2.260 375 A HA 0.431 4.725 4.320 -0.043 0.000 0.312 375 A C 0.727 178.265 177.584 -0.076 0.000 1.321 375 A CA -0.461 51.521 52.037 -0.091 0.000 0.928 375 A CB 0.511 19.411 19.000 -0.166 0.000 1.158 375 A HN 0.102 nan 8.150 nan 0.000 0.542 376 D N 1.709 122.084 120.400 -0.041 0.000 2.369 376 D HA 0.021 4.636 4.640 -0.043 0.000 0.211 376 D C 0.760 177.038 176.300 -0.036 0.000 1.077 376 D CA 1.196 55.171 54.000 -0.042 0.000 0.842 376 D CB 0.539 41.320 40.800 -0.032 0.000 0.947 376 D HN 0.618 nan 8.370 nan 0.000 0.509 377 T N -1.438 113.103 114.554 -0.023 0.000 3.393 377 T HA 0.288 4.613 4.350 -0.043 0.000 0.255 377 T C 0.250 174.944 174.700 -0.010 0.000 1.008 377 T CA -0.568 61.522 62.100 -0.017 0.000 1.053 377 T CB -0.017 68.850 68.868 -0.001 0.000 1.120 377 T HN -0.324 nan 8.240 nan 0.000 0.538 378 S N 1.450 117.134 115.700 -0.026 0.000 2.533 378 S HA 0.219 4.664 4.470 -0.043 0.000 0.282 378 S C 0.728 175.318 174.600 -0.017 0.000 1.304 378 S CA -0.615 57.579 58.200 -0.010 0.000 1.063 378 S CB -0.051 63.127 63.200 -0.037 0.000 0.881 378 S HN 0.710 nan 8.310 nan 0.000 0.493 379 C N 3.636 122.957 119.300 0.035 0.000 2.627 379 C HA 0.235 4.669 4.460 -0.043 0.000 0.404 379 C C 0.840 175.715 174.990 -0.192 0.000 1.340 379 C CA -0.514 58.458 59.018 -0.076 0.000 1.758 379 C CB -1.221 26.614 27.740 0.158 0.000 2.501 379 C HN 0.820 nan 8.230 nan 0.000 0.588 380 D N 0.686 120.832 120.400 -0.424 0.000 2.256 380 D HA 0.527 5.142 4.640 -0.043 0.000 0.246 380 D C -0.390 175.548 176.300 -0.604 0.000 1.042 380 D CA -0.514 53.300 54.000 -0.310 0.000 0.841 380 D CB 0.599 41.312 40.800 -0.145 0.000 1.223 380 D HN 0.469 nan 8.370 nan 0.000 0.470 381 F N 1.647 121.681 119.950 0.141 0.000 2.775 381 F HA 0.258 4.762 4.527 -0.038 0.000 0.313 381 F C 1.062 176.909 175.800 0.078 0.000 1.121 381 F CA -0.507 57.553 58.000 0.099 0.000 1.206 381 F CB -0.145 38.931 39.000 0.126 0.000 1.052 381 F HN 0.373 nan 8.300 nan 0.000 0.524 382 E N -0.089 120.213 120.200 0.170 0.000 3.440 382 E HA -0.380 3.944 4.350 -0.043 0.000 0.328 382 E C 1.498 178.181 176.600 0.138 0.000 1.514 382 E CA 1.273 57.753 56.400 0.133 0.000 1.926 382 E CB -1.232 28.531 29.700 0.105 0.000 1.874 382 E HN 0.294 nan 8.360 nan 0.000 0.471 383 S N 0.322 116.083 115.700 0.102 0.000 2.442 383 S HA -0.106 4.338 4.470 -0.043 0.000 0.236 383 S C 1.888 176.433 174.600 -0.091 0.000 1.007 383 S CA 1.422 59.616 58.200 -0.009 0.000 0.965 383 S CB -0.179 62.948 63.200 -0.122 0.000 0.773 383 S HN 0.349 nan 8.310 nan 0.000 0.504 384 V N 2.527 122.440 119.914 -0.001 0.000 2.392 384 V HA -0.133 3.961 4.120 -0.043 0.000 0.249 384 V C 2.789 178.953 176.094 0.118 0.000 1.059 384 V CA 2.050 64.368 62.300 0.030 0.000 1.051 384 V CB -1.214 30.663 31.823 0.091 0.000 0.658 384 V HN 0.946 nan 8.190 nan 0.000 0.455 385 T N -6.017 108.655 114.554 0.196 0.000 2.986 385 T HA 0.143 4.468 4.350 -0.043 0.000 0.264 385 T C 0.685 175.512 174.700 0.212 0.000 0.964 385 T CA 0.256 62.507 62.100 0.251 0.000 0.895 385 T CB -0.016 69.135 68.868 0.472 0.000 1.163 385 T HN 0.305 nan 8.240 nan 0.000 0.517 386 N N 1.328 120.129 118.700 0.170 0.000 2.727 386 N HA -0.148 4.567 4.740 -0.043 0.000 0.249 386 N C -0.573 175.075 175.510 0.230 0.000 1.048 386 N CA 1.403 54.546 53.050 0.154 0.000 0.714 386 N CB -1.457 37.072 38.487 0.071 0.000 0.959 386 N HN 0.714 nan 8.380 nan 0.000 0.544 387 S N -1.770 114.074 115.700 0.239 0.000 2.680 387 S HA 0.347 4.792 4.470 -0.043 0.000 0.284 387 S C -0.776 173.898 174.600 0.124 0.000 1.055 387 S CA -0.565 57.749 58.200 0.189 0.000 0.849 387 S CB 1.483 64.774 63.200 0.153 0.000 1.068 387 S HN -0.002 nan 8.310 nan 0.000 0.453 388 V N 3.049 122.981 119.914 0.031 0.000 3.036 388 V HA 0.657 4.752 4.120 -0.043 0.000 0.308 388 V C -1.308 174.749 176.094 -0.062 0.000 1.070 388 V CA -0.021 62.315 62.300 0.060 0.000 1.056 388 V CB 1.397 33.215 31.823 -0.009 0.000 1.084 388 V HN 0.833 nan 8.190 nan 0.000 0.471 389 Y N 3.133 123.463 120.300 0.051 0.000 2.396 389 Y HA 0.646 5.172 4.550 -0.041 0.000 0.332 389 Y C -0.580 175.241 175.900 -0.132 0.000 1.034 389 Y CA -0.694 57.349 58.100 -0.095 0.000 1.057 389 Y CB 1.820 40.097 38.460 -0.305 0.000 1.220 389 Y HN 0.449 nan 8.280 nan 0.000 0.440 390 L N 4.733 125.964 121.223 0.013 0.000 2.409 390 L HA 0.748 5.062 4.340 -0.043 0.000 0.272 390 L C -1.861 175.031 176.870 0.036 0.000 0.980 390 L CA -0.688 54.167 54.840 0.025 0.000 0.826 390 L CB 1.175 43.242 42.059 0.014 0.000 1.268 390 L HN 0.483 nan 8.230 nan 0.000 0.407 391 I N 5.546 126.129 120.570 0.022 0.000 2.330 391 I HA 0.452 4.596 4.170 -0.043 0.000 0.289 391 I C -0.538 175.689 176.117 0.183 0.000 1.001 391 I CA -0.131 61.191 61.300 0.036 0.000 1.193 391 I CB 0.826 38.825 38.000 -0.001 0.000 1.345 391 I HN 0.535 nan 8.210 nan 0.000 0.461 392 H N 6.459 125.623 119.070 0.157 0.000 2.782 392 H HA 0.221 4.754 4.556 -0.038 0.000 0.347 392 H C -0.909 174.527 175.328 0.179 0.000 1.038 392 H CA -0.454 55.675 56.048 0.135 0.000 1.255 392 H CB 1.517 31.312 29.762 0.055 0.000 1.623 392 H HN 0.599 nan 8.280 nan 0.000 0.525 393 D N 4.356 124.668 120.400 -0.148 0.000 2.697 393 D HA -0.224 4.391 4.640 -0.043 0.000 0.235 393 D C -0.017 176.345 176.300 0.102 0.000 1.167 393 D CA 1.007 54.985 54.000 -0.036 0.000 0.656 393 D CB -1.092 39.715 40.800 0.011 0.000 1.025 393 D HN 0.782 nan 8.370 nan 0.000 0.419 394 N N -1.182 117.590 118.700 0.120 0.000 2.708 394 N HA -0.210 4.505 4.740 -0.043 0.000 0.249 394 N C -0.360 175.283 175.510 0.222 0.000 1.097 394 N CA 0.954 54.116 53.050 0.187 0.000 0.710 394 N CB -0.523 38.056 38.487 0.153 0.000 1.032 394 N HN 0.505 nan 8.380 nan 0.000 0.551 395 I N 0.402 121.088 120.570 0.193 0.000 2.466 395 I HA 0.311 4.456 4.170 -0.043 0.000 0.289 395 I C 0.609 176.704 176.117 -0.036 0.000 1.026 395 I CA -0.559 60.788 61.300 0.078 0.000 1.078 395 I CB 1.643 39.657 38.000 0.022 0.000 1.249 395 I HN 0.040 nan 8.210 nan 0.000 0.429 396 M N 6.403 125.852 119.600 -0.252 0.000 2.216 396 M HA 0.400 4.854 4.480 -0.043 0.000 0.356 396 M C -1.778 174.342 176.300 -0.300 0.000 1.205 396 M CA -0.002 55.075 55.300 -0.372 0.000 1.122 396 M CB 0.880 32.987 32.600 -0.822 0.000 1.571 396 M HN 0.377 nan 8.290 nan 0.000 0.464 397 Y N 2.735 122.975 120.300 -0.101 0.000 2.341 397 Y HA 0.627 5.154 4.550 -0.038 0.000 0.338 397 Y C 0.168 176.028 175.900 -0.066 0.000 0.965 397 Y CA -0.444 57.648 58.100 -0.014 0.000 1.108 397 Y CB 2.186 40.626 38.460 -0.033 0.000 1.180 397 Y HN 0.728 nan 8.280 nan 0.000 0.458 398 T N 1.939 116.569 114.554 0.126 0.000 2.711 398 T HA 0.460 4.785 4.350 -0.043 0.000 0.302 398 T C -2.394 172.413 174.700 0.178 0.000 1.373 398 T CA -0.593 61.519 62.100 0.021 0.000 1.000 398 T CB 0.944 69.737 68.868 -0.125 0.000 1.483 398 T HN 0.415 nan 8.240 nan 0.000 0.499 399 Y N 1.281 121.578 120.300 -0.006 0.000 2.462 399 Y HA 0.765 5.298 4.550 -0.027 0.000 0.346 399 Y C -2.030 173.826 175.900 -0.073 0.000 0.976 399 Y CA -1.787 56.327 58.100 0.023 0.000 1.044 399 Y CB 1.555 40.003 38.460 -0.020 0.000 1.230 399 Y HN 0.601 nan 8.280 nan 0.000 0.455 400 F N 4.946 124.310 119.950 -0.977 0.000 2.402 400 F HA 0.338 4.838 4.527 -0.044 0.000 0.355 400 F C 0.820 175.920 175.800 -1.167 0.000 1.123 400 F CA -0.529 56.879 58.000 -0.986 0.000 1.021 400 F CB 1.586 40.262 39.000 -0.540 0.000 1.160 400 F HN 0.609 nan 8.300 nan 0.000 0.451 401 S N 2.753 117.677 115.700 -1.293 0.000 2.603 401 S HA 0.160 4.605 4.470 -0.043 0.000 0.220 401 S C 0.299 174.614 174.600 -0.476 0.000 0.967 401 S CA -0.117 57.640 58.200 -0.739 0.000 0.920 401 S CB -0.526 62.458 63.200 -0.361 0.000 0.773 401 S HN 0.525 nan 8.310 nan 0.000 0.529 402 N N 2.149 120.435 118.700 -0.691 0.000 2.483 402 N HA 0.364 5.078 4.740 -0.043 0.000 0.285 402 N C -0.316 175.197 175.510 0.005 0.000 1.210 402 N CA -0.199 52.663 53.050 -0.315 0.000 0.931 402 N CB 1.282 39.558 38.487 -0.352 0.000 1.220 402 N HN 0.394 nan 8.380 nan 0.000 0.542 403 T N -1.257 113.336 114.554 0.065 0.000 2.900 403 T HA 0.291 4.616 4.350 -0.043 0.000 0.307 403 T C 0.439 175.264 174.700 0.209 0.000 1.065 403 T CA -0.339 61.853 62.100 0.154 0.000 1.105 403 T CB 0.259 69.221 68.868 0.156 0.000 0.979 403 T HN 0.202 nan 8.240 nan 0.000 0.544 404 I N 2.923 123.603 120.570 0.183 0.000 2.330 404 I HA 0.287 4.431 4.170 -0.043 0.000 0.289 404 I C 0.308 176.504 176.117 0.132 0.000 1.001 404 I CA -0.898 60.475 61.300 0.122 0.000 1.193 404 I CB 0.918 38.946 38.000 0.048 0.000 1.345 404 I HN 0.685 nan 8.210 nan 0.000 0.461 405 L N 6.385 127.673 121.223 0.108 0.000 2.397 405 L HA 0.321 4.635 4.340 -0.043 0.000 0.271 405 L C -0.456 176.518 176.870 0.174 0.000 1.148 405 L CA -0.564 54.344 54.840 0.113 0.000 0.825 405 L CB 0.500 42.546 42.059 -0.022 0.000 1.117 405 L HN 0.261 nan 8.230 nan 0.000 0.456 406 L N 1.481 122.834 121.223 0.216 0.000 2.346 406 L HA 0.356 4.670 4.340 -0.043 0.000 0.274 406 L C 0.853 177.918 176.870 0.325 0.000 1.007 406 L CA 0.211 55.202 54.840 0.251 0.000 0.818 406 L CB 1.925 44.148 42.059 0.274 0.000 1.284 406 L HN 0.661 nan 8.230 nan 0.000 0.424 407 S N -0.420 115.408 115.700 0.214 0.000 2.470 407 S HA 0.229 4.674 4.470 -0.043 0.000 0.222 407 S C 0.327 174.963 174.600 0.059 0.000 1.024 407 S CA -0.036 58.244 58.200 0.134 0.000 0.931 407 S CB 0.443 63.586 63.200 -0.095 0.000 0.791 407 S HN 0.712 nan 8.310 nan 0.000 0.513 408 D N 0.444 120.826 120.400 -0.029 0.000 2.692 408 D HA 0.271 4.885 4.640 -0.043 0.000 0.303 408 D C -1.580 174.528 176.300 -0.320 0.000 1.278 408 D CA -0.661 53.114 54.000 -0.375 0.000 0.852 408 D CB 1.339 41.984 40.800 -0.259 0.000 1.375 408 D HN -0.087 nan 8.370 nan 0.000 0.453 409 K N 0.196 120.295 120.400 -0.502 0.000 2.472 409 K HA 0.356 4.651 4.320 -0.043 0.000 0.280 409 K C 0.917 177.497 176.600 -0.034 0.000 1.028 409 K CA 0.935 57.145 56.287 -0.129 0.000 1.045 409 K CB 0.086 32.515 32.500 -0.119 0.000 0.902 409 K HN 0.632 nan 8.250 nan 0.000 0.478 410 G N 2.772 111.598 108.800 0.042 0.000 2.187 410 G HA2 -0.341 3.593 3.960 -0.043 0.000 0.261 410 G HA3 -0.341 3.593 3.960 -0.043 0.000 0.261 410 G C -0.370 174.534 174.900 0.007 0.000 1.000 410 G CA 0.444 45.556 45.100 0.020 0.000 0.718 410 G HN 0.564 nan 8.290 nan 0.000 0.519 411 K N -0.032 120.377 120.400 0.014 0.000 2.323 411 K HA 0.561 4.856 4.320 -0.043 0.000 0.259 411 K C 0.098 176.721 176.600 0.038 0.000 0.947 411 K CA -0.954 55.335 56.287 0.003 0.000 0.819 411 K CB 2.800 35.281 32.500 -0.032 0.000 1.109 411 K HN 0.014 nan 8.250 nan 0.000 0.429 412 V N 2.894 122.824 119.914 0.026 0.000 2.555 412 V HA 0.007 4.102 4.120 -0.043 0.000 0.286 412 V C 0.275 176.411 176.094 0.070 0.000 1.044 412 V CA -0.342 61.987 62.300 0.049 0.000 1.026 412 V CB 0.336 32.166 31.823 0.011 0.000 0.981 412 V HN 0.707 nan 8.190 nan 0.000 0.480 413 H N 3.485 122.571 119.070 0.027 0.000 2.764 413 H HA 0.084 4.615 4.556 -0.043 0.000 0.341 413 H C 1.478 176.816 175.328 0.017 0.000 1.072 413 H CA 0.232 56.297 56.048 0.029 0.000 1.444 413 H CB 0.893 30.681 29.762 0.044 0.000 1.458 413 H HN 0.857 nan 8.280 nan 0.000 0.572 414 E N 4.315 124.539 120.200 0.040 0.000 2.273 414 E HA -0.227 4.097 4.350 -0.043 0.000 0.198 414 E C 1.267 177.998 176.600 0.219 0.000 1.002 414 E CA 1.543 58.007 56.400 0.107 0.000 0.828 414 E CB -0.123 29.588 29.700 0.018 0.000 0.747 414 E HN 0.711 nan 8.360 nan 0.000 0.491 415 I N 1.145 121.972 120.570 0.428 0.000 2.315 415 I HA -0.203 3.942 4.170 -0.043 0.000 0.248 415 I C 2.259 178.449 176.117 0.123 0.000 1.117 415 I CA 1.005 62.414 61.300 0.181 0.000 1.404 415 I CB -0.104 37.897 38.000 0.001 0.000 1.071 415 I HN 0.111 nan 8.210 nan 0.000 0.419 416 S N 0.407 116.174 115.700 0.111 0.000 2.414 416 S HA -0.006 4.438 4.470 -0.043 0.000 0.227 416 S C 2.211 176.796 174.600 -0.025 0.000 1.022 416 S CA 0.992 59.216 58.200 0.040 0.000 0.958 416 S CB -0.090 63.121 63.200 0.019 0.000 0.797 416 S HN 0.498 nan 8.310 nan 0.000 0.493 417 A N 2.228 125.061 122.820 0.021 0.000 1.902 417 A HA -0.115 4.180 4.320 -0.043 0.000 0.217 417 A C 2.118 179.723 177.584 0.035 0.000 1.181 417 A CA 1.157 53.199 52.037 0.007 0.000 0.623 417 A CB -0.401 18.620 19.000 0.035 0.000 0.818 417 A HN 0.411 nan 8.150 nan 0.000 0.443 418 R N -0.915 119.629 120.500 0.072 0.000 2.115 418 R HA -0.068 4.247 4.340 -0.043 0.000 0.230 418 R C 2.363 178.727 176.300 0.107 0.000 1.111 418 R CA 0.992 57.149 56.100 0.095 0.000 0.976 418 R CB -0.566 29.800 30.300 0.109 0.000 0.870 418 R HN 0.525 nan 8.270 nan 0.000 0.445 419 G N 1.513 110.379 108.800 0.110 0.000 2.402 419 G HA2 -0.205 3.730 3.960 -0.043 0.000 0.216 419 G HA3 -0.205 3.730 3.960 -0.043 0.000 0.216 419 G C 1.498 176.504 174.900 0.178 0.000 1.162 419 G CA 0.329 45.544 45.100 0.192 0.000 0.777 419 G HN 0.097 nan 8.290 nan 0.000 0.539 420 L N 0.073 121.236 121.223 -0.100 0.000 2.017 420 L HA -0.133 4.182 4.340 -0.043 0.000 0.208 420 L C 3.057 179.988 176.870 0.101 0.000 1.073 420 L CA 1.233 55.968 54.840 -0.175 0.000 0.745 420 L CB -0.685 41.199 42.059 -0.292 0.000 0.894 420 L HN 0.422 nan 8.230 nan 0.000 0.432 421 C N 0.207 119.567 119.300 0.100 0.000 2.413 421 C HA -0.192 4.242 4.460 -0.043 0.000 0.276 421 C C 3.109 178.198 174.990 0.166 0.000 1.248 421 C CA 0.866 59.977 59.018 0.154 0.000 1.742 421 C CB -0.822 27.003 27.740 0.141 0.000 2.017 421 C HN 0.556 nan 8.230 nan 0.000 0.481 422 A N -0.676 122.236 122.820 0.153 0.000 1.902 422 A HA -0.204 4.091 4.320 -0.043 0.000 0.217 422 A C 1.987 179.652 177.584 0.134 0.000 1.181 422 A CA 2.199 54.306 52.037 0.116 0.000 0.623 422 A CB -1.303 17.753 19.000 0.093 0.000 0.818 422 A HN 0.887 nan 8.150 nan 0.000 0.443 423 H N 0.097 119.256 119.070 0.148 0.000 2.352 423 H HA -0.082 4.447 4.556 -0.044 0.000 0.299 423 H C 1.661 177.134 175.328 0.242 0.000 1.097 423 H CA 2.135 58.303 56.048 0.201 0.000 1.311 423 H CB -0.258 29.715 29.762 0.352 0.000 1.377 423 H HN 0.454 nan 8.280 nan 0.000 0.504 424 I N -0.133 120.528 120.570 0.151 0.000 2.252 424 I HA -0.232 3.913 4.170 -0.043 0.000 0.245 424 I C 2.155 178.290 176.117 0.029 0.000 1.102 424 I CA 0.894 62.236 61.300 0.070 0.000 1.385 424 I CB -0.234 37.796 38.000 0.051 0.000 1.064 424 I HN 0.269 nan 8.210 nan 0.000 0.414 425 L N 0.394 121.663 121.223 0.077 0.000 2.191 425 L HA -0.210 4.105 4.340 -0.043 0.000 0.212 425 L C 2.491 179.314 176.870 -0.078 0.000 1.103 425 L CA 1.050 55.932 54.840 0.070 0.000 0.769 425 L CB -0.508 41.604 42.059 0.089 0.000 0.908 425 L HN 0.324 nan 8.230 nan 0.000 0.438 426 L N -1.442 119.697 121.223 -0.138 0.000 2.083 426 L HA -0.268 4.047 4.340 -0.043 0.000 0.209 426 L C 2.628 179.353 176.870 -0.241 0.000 1.083 426 L CA 1.337 56.069 54.840 -0.181 0.000 0.752 426 L CB -0.668 41.256 42.059 -0.225 0.000 0.899 426 L HN 0.233 nan 8.230 nan 0.000 0.433 427 Y N 0.822 120.791 120.300 -0.551 0.000 2.200 427 Y HA -0.250 4.275 4.550 -0.043 0.000 0.290 427 Y C 2.784 178.442 175.900 -0.403 0.000 1.137 427 Y CA 1.421 59.039 58.100 -0.803 0.000 1.163 427 Y CB -0.138 37.661 38.460 -1.102 0.000 0.988 427 Y HN 0.144 nan 8.280 nan 0.000 0.518 428 Q N -0.112 119.534 119.800 -0.256 0.000 2.096 428 Q HA -0.212 4.102 4.340 -0.043 0.000 0.204 428 Q C 2.350 178.208 176.000 -0.237 0.000 0.982 428 Q CA 1.965 57.682 55.803 -0.142 0.000 0.850 428 Q CB -0.449 28.392 28.738 0.172 0.000 0.901 428 Q HN 0.595 nan 8.270 nan 0.000 0.422 429 M N -0.064 119.344 119.600 -0.320 0.000 2.099 429 M HA -0.122 4.333 4.480 -0.043 0.000 0.262 429 M C 2.250 178.334 176.300 -0.360 0.000 1.067 429 M CA 1.144 56.217 55.300 -0.379 0.000 1.124 429 M CB -0.462 31.959 32.600 -0.298 0.000 1.353 429 M HN 0.156 nan 8.290 nan 0.000 0.410 430 L N -0.021 120.911 121.223 -0.485 0.000 2.362 430 L HA -0.126 4.188 4.340 -0.043 0.000 0.219 430 L C 1.807 178.437 176.870 -0.401 0.000 1.134 430 L CA 1.148 55.634 54.840 -0.590 0.000 0.807 430 L CB -0.608 40.737 42.059 -1.189 0.000 0.927 430 L HN 0.442 nan 8.230 nan 0.000 0.447 431 T N -6.080 108.215 114.554 -0.431 0.000 3.182 431 T HA 0.181 4.506 4.350 -0.043 0.000 0.277 431 T C 0.674 175.275 174.700 -0.165 0.000 1.013 431 T CA 0.013 61.934 62.100 -0.299 0.000 0.900 431 T CB 0.413 68.985 68.868 -0.494 0.000 1.098 431 T HN 0.063 nan 8.240 nan 0.000 0.543 432 S N 0.532 116.154 115.700 -0.129 0.000 3.559 432 S HA -0.096 4.348 4.470 -0.043 0.000 0.369 432 S C 0.916 175.523 174.600 0.012 0.000 0.987 432 S CA 0.476 58.657 58.200 -0.032 0.000 1.187 432 S CB -1.622 61.566 63.200 -0.021 0.000 0.914 432 S HN 1.150 nan 8.310 nan 0.000 0.480 433 G N 0.169 108.983 108.800 0.023 0.000 2.613 433 G HA2 0.580 4.514 3.960 -0.043 0.000 0.303 433 G HA3 0.580 4.514 3.960 -0.043 0.000 0.303 433 G C -0.452 174.551 174.900 0.171 0.000 1.312 433 G CA -0.825 44.326 45.100 0.086 0.000 1.036 433 G HN 0.370 nan 8.290 nan 0.000 0.513 434 E N -0.456 119.831 120.200 0.146 0.000 2.354 434 E HA 0.250 4.574 4.350 -0.043 0.000 0.269 434 E C -0.521 176.181 176.600 0.170 0.000 1.036 434 E CA 0.125 56.568 56.400 0.072 0.000 0.876 434 E CB 1.157 30.858 29.700 0.002 0.000 1.009 434 E HN 0.668 nan 8.360 nan 0.000 0.416 435 Y N 0.792 121.073 120.300 -0.031 0.000 2.690 435 Y HA 0.217 4.742 4.550 -0.042 0.000 0.306 435 Y C 1.440 177.273 175.900 -0.111 0.000 0.927 435 Y CA -0.311 57.766 58.100 -0.038 0.000 1.039 435 Y CB -0.314 38.143 38.460 -0.004 0.000 1.437 435 Y HN 0.284 nan 8.280 nan 0.000 0.585 436 K N 1.386 121.219 120.400 -0.946 0.000 2.015 436 K HA -0.271 4.024 4.320 -0.043 0.000 0.216 436 K C 2.195 178.604 176.600 -0.318 0.000 1.052 436 K CA 2.595 58.471 56.287 -0.684 0.000 0.937 436 K CB -0.303 31.835 32.500 -0.604 0.000 0.719 436 K HN 0.427 nan 8.250 nan 0.000 0.446 437 Q N -0.052 119.586 119.800 -0.269 0.000 2.096 437 Q HA -0.134 4.181 4.340 -0.043 0.000 0.204 437 Q C 2.122 177.982 176.000 -0.234 0.000 0.982 437 Q CA 2.206 57.891 55.803 -0.197 0.000 0.850 437 Q CB -0.555 28.096 28.738 -0.145 0.000 0.901 437 Q HN 0.495 nan 8.270 nan 0.000 0.422 438 C N -0.298 118.796 119.300 -0.343 0.000 2.425 438 C HA -0.081 4.354 4.460 -0.043 0.000 0.277 438 C C 2.512 177.373 174.990 -0.215 0.000 1.280 438 C CA 0.600 59.316 59.018 -0.503 0.000 1.744 438 C CB -1.366 26.035 27.740 -0.565 0.000 1.989 438 C HN 0.618 nan 8.230 nan 0.000 0.491 439 L N 1.327 122.500 121.223 -0.082 0.000 2.083 439 L HA -0.074 4.240 4.340 -0.043 0.000 0.209 439 L C 2.614 179.482 176.870 -0.004 0.000 1.083 439 L CA 2.247 57.099 54.840 0.021 0.000 0.752 439 L CB -0.993 41.138 42.059 0.120 0.000 0.899 439 L HN 0.314 nan 8.230 nan 0.000 0.433 440 S N -0.641 115.016 115.700 -0.072 0.000 2.356 440 S HA -0.193 4.252 4.470 -0.043 0.000 0.223 440 S C 1.659 176.231 174.600 -0.047 0.000 1.032 440 S CA 1.534 59.675 58.200 -0.097 0.000 1.005 440 S CB -0.460 62.652 63.200 -0.147 0.000 0.867 440 S HN 0.629 nan 8.310 nan 0.000 0.449 441 D N 1.066 121.432 120.400 -0.058 0.000 2.144 441 D HA -0.066 4.548 4.640 -0.043 0.000 0.199 441 D C 1.815 178.132 176.300 0.029 0.000 0.984 441 D CA 0.651 54.645 54.000 -0.009 0.000 0.834 441 D CB -0.508 40.283 40.800 -0.015 0.000 0.955 441 D HN 0.331 nan 8.370 nan 0.000 0.465 442 L N 0.419 121.653 121.223 0.019 0.000 2.027 442 L HA -0.065 4.250 4.340 -0.043 0.000 0.206 442 L C 2.086 179.020 176.870 0.108 0.000 1.074 442 L CA 1.393 56.272 54.840 0.064 0.000 0.745 442 L CB -0.575 41.522 42.059 0.063 0.000 0.898 442 L HN 0.017 nan 8.230 nan 0.000 0.433 443 L N -0.646 120.663 121.223 0.143 0.000 2.017 443 L HA -0.224 4.091 4.340 -0.043 0.000 0.208 443 L C 2.144 179.150 176.870 0.227 0.000 1.073 443 L CA 1.813 56.792 54.840 0.232 0.000 0.745 443 L CB -0.809 41.500 42.059 0.417 0.000 0.894 443 L HN 0.354 nan 8.230 nan 0.000 0.432 444 N N -0.241 118.576 118.700 0.195 0.000 2.272 444 N HA -0.176 4.538 4.740 -0.043 0.000 0.185 444 N C 1.826 177.406 175.510 0.117 0.000 1.014 444 N CA 1.391 54.542 53.050 0.169 0.000 0.870 444 N CB -0.094 38.454 38.487 0.102 0.000 0.975 444 N HN 0.341 nan 8.380 nan 0.000 0.433 445 S N -0.283 115.477 115.700 0.100 0.000 2.561 445 S HA 0.041 4.485 4.470 -0.043 0.000 0.225 445 S C 1.542 176.187 174.600 0.075 0.000 0.977 445 S CA 0.426 58.674 58.200 0.080 0.000 0.926 445 S CB -0.136 63.110 63.200 0.078 0.000 0.769 445 S HN 0.263 nan 8.310 nan 0.000 0.533 446 M N 0.584 120.236 119.600 0.087 0.000 2.556 446 M HA 0.312 4.766 4.480 -0.043 0.000 0.245 446 M C 0.284 176.615 176.300 0.051 0.000 1.128 446 M CA 0.339 55.680 55.300 0.068 0.000 1.069 446 M CB -0.189 32.457 32.600 0.076 0.000 1.469 446 M HN 0.329 nan 8.290 nan 0.000 0.494 447 M N 1.185 120.823 119.600 0.063 0.000 2.274 447 M HA 0.197 4.652 4.480 -0.043 0.000 0.344 447 M C 0.119 176.441 176.300 0.037 0.000 1.161 447 M CA -0.250 55.079 55.300 0.049 0.000 1.126 447 M CB 0.679 33.322 32.600 0.072 0.000 1.522 447 M HN 0.190 nan 8.290 nan 0.000 0.461 448 N N 1.812 120.527 118.700 0.025 0.000 2.688 448 N HA -0.159 4.556 4.740 -0.043 0.000 0.258 448 N C -1.168 174.352 175.510 0.017 0.000 1.016 448 N CA 0.698 53.760 53.050 0.019 0.000 0.747 448 N CB -0.958 37.542 38.487 0.023 0.000 0.895 448 N HN 0.514 nan 8.380 nan 0.000 0.543 449 R N 0.873 121.381 120.500 0.013 0.000 2.637 449 R HA 0.366 4.680 4.340 -0.043 0.000 0.291 449 R C -0.079 176.226 176.300 0.007 0.000 0.963 449 R CA -0.589 55.519 56.100 0.012 0.000 0.901 449 R CB 1.400 31.711 30.300 0.017 0.000 1.160 449 R HN 0.118 nan 8.270 nan 0.000 0.457 450 D N 2.307 122.710 120.400 0.005 0.000 2.210 450 D HA 0.160 4.774 4.640 -0.043 0.000 0.249 450 D C -0.022 176.284 176.300 0.010 0.000 1.062 450 D CA -0.327 53.675 54.000 0.004 0.000 0.891 450 D CB 1.671 42.471 40.800 -0.000 0.000 1.186 450 D HN 0.044 nan 8.370 nan 0.000 0.432 451 K N 1.331 121.740 120.400 0.015 0.000 2.489 451 K HA 0.180 4.474 4.320 -0.043 0.000 0.278 451 K C -0.185 176.440 176.600 0.041 0.000 1.000 451 K CA 0.144 56.450 56.287 0.031 0.000 1.012 451 K CB 0.539 33.052 32.500 0.022 0.000 0.903 451 K HN 0.277 nan 8.250 nan 0.000 0.485 452 I N 5.398 126.020 120.570 0.086 0.000 2.436 452 I HA 0.219 4.363 4.170 -0.043 0.000 0.289 452 I C -1.991 174.256 176.117 0.216 0.000 1.010 452 I CA -2.372 58.970 61.300 0.070 0.000 1.098 452 I CB 1.703 39.632 38.000 -0.118 0.000 1.266 452 I HN 0.502 nan 8.210 nan 0.000 0.434 453 P HA 0.212 nan 4.420 nan 0.000 0.272 453 P C -0.550 176.894 177.300 0.240 0.000 1.230 453 P CA -0.097 63.096 63.100 0.155 0.000 0.788 453 P CB 0.964 32.724 31.700 0.101 0.000 0.949 454 I N 2.400 123.070 120.570 0.168 0.000 2.337 454 I HA 0.059 4.203 4.170 -0.043 0.000 0.291 454 I C 1.531 177.760 176.117 0.187 0.000 1.046 454 I CA -0.381 61.022 61.300 0.172 0.000 1.324 454 I CB 0.510 38.525 38.000 0.025 0.000 1.409 454 I HN 0.421 nan 8.210 nan 0.000 0.494 455 Y N 6.420 126.786 120.300 0.111 0.000 2.365 455 Y HA 0.109 4.634 4.550 -0.043 0.000 0.293 455 Y C 1.029 176.973 175.900 0.074 0.000 1.119 455 Y CA 0.676 58.821 58.100 0.075 0.000 1.203 455 Y CB 0.483 38.979 38.460 0.060 0.000 1.026 455 Y HN 0.621 nan 8.280 nan 0.000 0.549 456 S N -0.972 114.668 115.700 -0.101 0.000 2.660 456 S HA 0.375 4.820 4.470 -0.043 0.000 0.264 456 S C -2.109 172.537 174.600 0.077 0.000 1.131 456 S CA -0.318 57.766 58.200 -0.194 0.000 0.846 456 S CB 0.434 63.293 63.200 -0.569 0.000 1.151 456 S HN 0.669 nan 8.310 nan 0.000 0.486 457 H N -0.460 118.571 119.070 -0.065 0.000 3.042 457 H HA 0.560 5.091 4.556 -0.043 0.000 0.346 457 H C -0.697 174.626 175.328 -0.009 0.000 1.294 457 H CA -0.075 55.964 56.048 -0.014 0.000 1.141 457 H CB 0.678 30.432 29.762 -0.014 0.000 1.872 457 H HN 0.837 nan 8.280 nan 0.000 0.541 458 T N -0.035 114.536 114.554 0.028 0.000 2.882 458 T HA 0.288 4.612 4.350 -0.043 0.000 0.287 458 T C 0.130 174.845 174.700 0.025 0.000 1.014 458 T CA -0.806 61.283 62.100 -0.019 0.000 1.049 458 T CB 1.448 70.344 68.868 0.047 0.000 1.001 458 T HN 0.526 nan 8.240 nan 0.000 0.525 459 E N 1.063 121.257 120.200 -0.009 0.000 2.250 459 E HA 0.362 4.686 4.350 -0.043 0.000 0.269 459 E C 0.206 176.848 176.600 0.070 0.000 1.018 459 E CA -0.641 55.781 56.400 0.037 0.000 0.873 459 E CB 1.350 31.046 29.700 -0.007 0.000 1.134 459 E HN 0.575 nan 8.360 nan 0.000 0.403 460 R N 1.180 121.724 120.500 0.073 0.000 2.637 460 R HA 0.094 4.409 4.340 -0.043 0.000 0.269 460 R C 0.183 176.533 176.300 0.084 0.000 1.089 460 R CA -0.535 55.616 56.100 0.085 0.000 1.177 460 R CB 0.303 30.637 30.300 0.057 0.000 1.091 460 R HN 0.513 nan 8.270 nan 0.000 0.540 461 D N 1.198 121.673 120.400 0.125 0.000 2.362 461 D HA 0.051 4.665 4.640 -0.043 0.000 0.242 461 D C -0.750 175.585 176.300 0.058 0.000 1.132 461 D CA -0.419 53.634 54.000 0.089 0.000 0.907 461 D CB 0.655 41.512 40.800 0.095 0.000 1.195 461 D HN 0.168 nan 8.370 nan 0.000 0.429 462 K N 0.775 121.197 120.400 0.037 0.000 2.218 462 K HA 0.335 4.629 4.320 -0.043 0.000 0.276 462 K C -0.024 176.600 176.600 0.039 0.000 1.022 462 K CA -0.446 55.861 56.287 0.032 0.000 0.946 462 K CB 0.875 33.391 32.500 0.027 0.000 1.000 462 K HN 0.222 nan 8.250 nan 0.000 0.468 463 K N 3.624 124.063 120.400 0.066 0.000 2.464 463 K HA 0.238 4.533 4.320 -0.043 0.000 0.252 463 K C -2.237 174.411 176.600 0.079 0.000 1.000 463 K CA -1.776 54.554 56.287 0.072 0.000 0.951 463 K CB 0.946 33.518 32.500 0.120 0.000 1.183 463 K HN 0.606 nan 8.250 nan 0.000 0.445 464 P HA 0.211 nan 4.420 nan 0.000 0.271 464 P C 0.123 177.442 177.300 0.032 0.000 1.233 464 P CA 0.085 63.210 63.100 0.042 0.000 0.789 464 P CB 0.878 32.592 31.700 0.023 0.000 0.951 465 G N -0.635 108.184 108.800 0.032 0.000 2.326 465 G HA2 0.147 4.081 3.960 -0.043 0.000 0.413 465 G HA3 0.147 4.081 3.960 -0.043 0.000 0.413 465 G C -1.372 173.540 174.900 0.020 0.000 1.444 465 G CA -0.869 44.239 45.100 0.012 0.000 1.002 465 G HN 0.818 nan 8.290 nan 0.000 0.649 466 R N 0.046 120.559 120.500 0.021 0.000 2.532 466 R HA 0.493 4.808 4.340 -0.043 0.000 0.272 466 R C -0.663 175.651 176.300 0.023 0.000 1.032 466 R CA -0.771 55.366 56.100 0.061 0.000 1.089 466 R CB 0.633 30.969 30.300 0.061 0.000 1.098 466 R HN 0.623 nan 8.270 nan 0.000 0.526 467 H N 1.797 120.920 119.070 0.089 0.000 2.872 467 H HA 0.145 4.678 4.556 -0.039 0.000 0.273 467 H C 0.149 175.557 175.328 0.134 0.000 1.205 467 H CA 0.094 56.208 56.048 0.109 0.000 1.342 467 H CB 0.924 30.756 29.762 0.118 0.000 1.469 467 H HN 0.766 nan 8.280 nan 0.000 0.487 468 G N 2.800 111.691 108.800 0.152 0.000 2.572 468 G HA2 0.395 4.329 3.960 -0.043 0.000 0.261 468 G HA3 0.395 4.329 3.960 -0.043 0.000 0.261 468 G C -0.757 174.115 174.900 -0.046 0.000 1.197 468 G CA -0.253 44.813 45.100 -0.056 0.000 0.870 468 G HN 0.527 nan 8.290 nan 0.000 0.548 469 F N -1.890 117.761 119.950 -0.497 0.000 2.744 469 F HA 0.652 5.155 4.527 -0.040 0.000 0.311 469 F C -1.455 174.084 175.800 -0.434 0.000 1.144 469 F CA -1.746 56.051 58.000 -0.339 0.000 0.938 469 F CB 1.094 39.988 39.000 -0.177 0.000 1.292 469 F HN 0.392 nan 8.300 nan 0.000 0.444 470 I N 2.635 123.226 120.570 0.036 0.000 2.418 470 I HA 0.325 4.470 4.170 -0.043 0.000 0.287 470 I C -0.950 175.211 176.117 0.072 0.000 1.008 470 I CA -0.597 60.698 61.300 -0.008 0.000 1.104 470 I CB 1.728 39.719 38.000 -0.016 0.000 1.264 470 I HN 0.623 nan 8.210 nan 0.000 0.438 471 N N 7.577 126.339 118.700 0.103 0.000 2.706 471 N HA 0.366 5.080 4.740 -0.043 0.000 0.240 471 N C 0.767 176.261 175.510 -0.027 0.000 1.039 471 N CA -0.267 52.799 53.050 0.026 0.000 0.888 471 N CB 0.810 39.342 38.487 0.075 0.000 1.128 471 N HN 0.573 nan 8.380 nan 0.000 0.512 472 I N 1.615 122.106 120.570 -0.132 0.000 2.087 472 I HA -0.376 3.768 4.170 -0.043 0.000 0.240 472 I C 2.178 178.286 176.117 -0.014 0.000 1.054 472 I CA 1.728 62.935 61.300 -0.154 0.000 1.311 472 I CB -0.090 37.607 38.000 -0.506 0.000 1.024 472 I HN 0.623 nan 8.210 nan 0.000 0.402 473 E N 1.231 121.402 120.200 -0.048 0.000 2.204 473 E HA -0.246 4.079 4.350 -0.043 0.000 0.195 473 E C 1.770 178.395 176.600 0.041 0.000 0.990 473 E CA 1.265 57.678 56.400 0.022 0.000 0.821 473 E CB -0.129 29.564 29.700 -0.013 0.000 0.750 473 E HN 0.238 nan 8.360 nan 0.000 0.477 474 K N 0.734 121.149 120.400 0.025 0.000 2.404 474 K HA 0.028 4.322 4.320 -0.043 0.000 0.194 474 K C -0.484 176.149 176.600 0.055 0.000 1.023 474 K CA 0.482 56.790 56.287 0.036 0.000 1.094 474 K CB 0.164 32.681 32.500 0.027 0.000 0.841 474 K HN 0.163 nan 8.250 nan 0.000 0.523 475 D N 0.437 120.880 120.400 0.073 0.000 2.708 475 D HA -0.237 4.378 4.640 -0.043 0.000 0.236 475 D C -0.491 175.849 176.300 0.067 0.000 1.146 475 D CA 0.871 54.921 54.000 0.083 0.000 0.662 475 D CB -1.403 39.436 40.800 0.065 0.000 1.059 475 D HN 0.282 nan 8.370 nan 0.000 0.428 476 I N 0.618 121.227 120.570 0.064 0.000 2.545 476 I HA 0.359 4.504 4.170 -0.043 0.000 0.292 476 I C -0.087 176.012 176.117 -0.029 0.000 1.040 476 I CA -0.871 60.455 61.300 0.042 0.000 1.068 476 I CB 2.139 40.203 38.000 0.105 0.000 1.251 476 I HN -0.174 nan 8.210 nan 0.000 0.424 477 I N 7.048 127.539 120.570 -0.131 0.000 2.468 477 I HA 0.416 4.560 4.170 -0.043 0.000 0.285 477 I C -0.625 175.207 176.117 -0.475 0.000 1.039 477 I CA -0.677 60.447 61.300 -0.292 0.000 1.074 477 I CB 1.759 39.696 38.000 -0.105 0.000 1.228 477 I HN 0.109 nan 8.210 nan 0.000 0.436 478 V N 7.341 126.689 119.914 -0.943 0.000 2.482 478 V HA 0.531 4.626 4.120 -0.043 0.000 0.295 478 V C -0.527 174.986 176.094 -0.968 0.000 1.026 478 V CA -0.422 61.374 62.300 -0.841 0.000 0.856 478 V CB 1.849 33.117 31.823 -0.924 0.000 1.001 478 V HN 0.480 nan 8.190 nan 0.000 0.424 479 F N 0.000 119.811 119.950 -0.232 0.000 2.286 479 F HA 0.000 4.502 4.527 -0.042 0.000 0.279 479 F CA 0.000 57.905 58.000 -0.158 0.000 1.383 479 F CB 0.000 38.927 39.000 -0.122 0.000 1.145 479 F HN 0.000 nan 8.300 nan 0.000 0.574