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 3er8_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 0.000 175.533 175.510 0.038 0.000 1.280 12 N CA 0.000 53.068 53.050 0.030 0.000 0.885 12 N CB 0.000 38.499 38.487 0.020 0.000 1.341 13 I N 2.538 123.135 120.570 0.046 0.000 2.676 13 I HA -0.147 3.994 4.170 -0.049 0.000 0.259 13 I C 2.267 178.426 176.117 0.069 0.000 1.194 13 I CA 1.690 63.017 61.300 0.045 0.000 1.473 13 I CB -0.371 37.650 38.000 0.034 0.000 1.096 13 I HN 0.388 nan 8.210 nan 0.000 0.443 14 T N -0.041 114.577 114.554 0.107 0.000 2.720 14 T HA -0.260 4.060 4.350 -0.049 0.000 0.268 14 T C 1.978 176.808 174.700 0.217 0.000 1.037 14 T CA 1.040 63.235 62.100 0.158 0.000 1.144 14 T CB -0.740 68.266 68.868 0.230 0.000 0.864 14 T HN 0.337 nan 8.240 nan 0.000 0.444 15 L N 0.583 121.922 121.223 0.193 0.000 1.978 15 L HA -0.225 4.085 4.340 -0.049 0.000 0.218 15 L C 2.900 179.818 176.870 0.080 0.000 1.075 15 L CA 2.118 57.007 54.840 0.082 0.000 0.767 15 L CB -0.373 41.650 42.059 -0.059 0.000 0.890 15 L HN 0.324 nan 8.230 nan 0.000 0.434 16 K N -0.449 119.985 120.400 0.057 0.000 2.001 16 K HA -0.159 4.131 4.320 -0.049 0.000 0.208 16 K C 2.048 178.688 176.600 0.067 0.000 1.048 16 K CA 1.296 57.614 56.287 0.050 0.000 0.932 16 K CB -0.114 32.408 32.500 0.036 0.000 0.715 16 K HN 0.250 nan 8.250 nan 0.000 0.437 17 I N 1.825 122.434 120.570 0.065 0.000 2.091 17 I HA -0.347 3.793 4.170 -0.049 0.000 0.240 17 I C 2.350 178.513 176.117 0.076 0.000 1.046 17 I CA 1.868 63.200 61.300 0.054 0.000 1.306 17 I CB -1.092 36.921 38.000 0.021 0.000 1.018 17 I HN 0.215 nan 8.210 nan 0.000 0.404 18 I N 0.107 120.728 120.570 0.086 0.000 2.454 18 I HA -0.262 3.878 4.170 -0.049 0.000 0.254 18 I C 2.531 178.728 176.117 0.134 0.000 1.156 18 I CA 1.297 62.662 61.300 0.109 0.000 1.433 18 I CB -0.395 37.682 38.000 0.129 0.000 1.082 18 I HN 0.373 nan 8.210 nan 0.000 0.432 19 E N 0.751 121.014 120.200 0.105 0.000 2.122 19 E HA -0.114 4.206 4.350 -0.049 0.000 0.190 19 E C 1.677 178.318 176.600 0.068 0.000 0.977 19 E CA 0.970 57.415 56.400 0.075 0.000 0.820 19 E CB 0.233 29.965 29.700 0.054 0.000 0.770 19 E HN 0.293 nan 8.360 nan 0.000 0.462 20 T N 0.138 114.743 114.554 0.086 0.000 3.160 20 T HA -0.052 4.268 4.350 -0.049 0.000 0.257 20 T C 0.562 175.338 174.700 0.127 0.000 1.147 20 T CA 0.444 62.593 62.100 0.081 0.000 1.064 20 T CB -0.100 68.814 68.868 0.077 0.000 0.949 20 T HN 0.284 nan 8.240 nan 0.000 0.526 21 Y N 0.481 120.771 120.300 -0.017 0.000 2.609 21 Y HA 0.401 4.921 4.550 -0.050 0.000 0.281 21 Y C 1.532 177.391 175.900 -0.068 0.000 1.132 21 Y CA 0.102 58.181 58.100 -0.034 0.000 1.264 21 Y CB 0.106 38.545 38.460 -0.034 0.000 1.325 21 Y HN 0.036 nan 8.280 nan 0.000 0.514 22 L N -0.189 121.016 121.223 -0.030 0.000 2.552 22 L HA 0.144 4.454 4.340 -0.049 0.000 0.227 22 L C 1.597 178.353 176.870 -0.190 0.000 1.146 22 L CA 0.926 55.666 54.840 -0.168 0.000 0.858 22 L CB -0.735 41.273 42.059 -0.085 0.000 0.969 22 L HN 0.546 nan 8.230 nan 0.000 0.451 23 G N 1.587 110.317 108.800 -0.116 0.000 2.168 23 G HA2 -0.316 3.614 3.960 -0.049 0.000 0.257 23 G HA3 -0.316 3.614 3.960 -0.049 0.000 0.257 23 G C 0.341 175.210 174.900 -0.051 0.000 0.997 23 G CA 0.952 45.999 45.100 -0.089 0.000 0.708 23 G HN 0.595 nan 8.290 nan 0.000 0.520 24 R N -2.939 117.543 120.500 -0.031 0.000 2.902 24 R HA 0.734 5.045 4.340 -0.049 0.000 0.264 24 R C -1.011 175.308 176.300 0.032 0.000 1.059 24 R CA -0.950 55.160 56.100 0.017 0.000 0.935 24 R CB 0.853 31.183 30.300 0.050 0.000 1.325 24 R HN 0.258 nan 8.270 nan 0.000 0.438 25 V N 1.997 121.941 119.914 0.051 0.000 2.432 25 V HA 0.338 4.428 4.120 -0.049 0.000 0.275 25 V C -2.094 174.040 176.094 0.066 0.000 1.043 25 V CA -1.825 60.504 62.300 0.048 0.000 0.925 25 V CB 1.146 32.992 31.823 0.038 0.000 0.985 25 V HN 0.632 nan 8.190 nan 0.000 0.466 26 P HA 0.124 nan 4.420 nan 0.000 0.267 26 P C -0.126 177.236 177.300 0.103 0.000 1.209 26 P CA 0.088 63.249 63.100 0.102 0.000 0.763 26 P CB 0.368 32.156 31.700 0.148 0.000 0.816 27 S N 1.775 117.539 115.700 0.106 0.000 2.603 27 S HA 0.101 4.542 4.470 -0.049 0.000 0.268 27 S C 1.374 176.050 174.600 0.126 0.000 1.317 27 S CA -0.688 57.569 58.200 0.094 0.000 1.012 27 S CB 0.466 63.716 63.200 0.083 0.000 0.926 27 S HN 0.158 nan 8.310 nan 0.000 0.539 28 V N 2.034 122.009 119.914 0.103 0.000 2.380 28 V HA -0.221 3.869 4.120 -0.049 0.000 0.251 28 V C 2.725 178.915 176.094 0.159 0.000 1.063 28 V CA 2.472 64.853 62.300 0.135 0.000 1.055 28 V CB -1.597 30.271 31.823 0.075 0.000 0.657 28 V HN 1.002 nan 8.190 nan 0.000 0.455 29 N N 0.581 119.345 118.700 0.107 0.000 2.058 29 N HA -0.211 4.499 4.740 -0.049 0.000 0.191 29 N C 1.810 177.395 175.510 0.125 0.000 1.037 29 N CA 2.149 55.257 53.050 0.097 0.000 0.848 29 N CB -0.199 38.326 38.487 0.064 0.000 1.021 29 N HN 0.605 nan 8.380 nan 0.000 0.422 30 E N -1.293 118.970 120.200 0.104 0.000 2.072 30 E HA -0.211 4.109 4.350 -0.049 0.000 0.191 30 E C 1.626 178.273 176.600 0.078 0.000 0.985 30 E CA 0.932 57.370 56.400 0.063 0.000 0.801 30 E CB -0.344 29.388 29.700 0.052 0.000 0.750 30 E HN 0.515 nan 8.360 nan 0.000 0.452 31 Y N 1.056 121.393 120.300 0.060 0.000 2.315 31 Y HA -0.277 4.244 4.550 -0.048 0.000 0.288 31 Y C 2.219 178.174 175.900 0.092 0.000 1.154 31 Y CA 1.949 60.085 58.100 0.060 0.000 1.229 31 Y CB -0.259 38.236 38.460 0.058 0.000 0.980 31 Y HN 0.119 nan 8.280 nan 0.000 0.540 32 H N -0.518 118.501 119.070 -0.085 0.000 2.261 32 H HA -0.142 4.385 4.556 -0.050 0.000 0.301 32 H C 2.142 177.405 175.328 -0.109 0.000 1.067 32 H CA 2.573 58.550 56.048 -0.117 0.000 1.297 32 H CB -0.223 29.547 29.762 0.013 0.000 1.377 32 H HN 0.175 nan 8.280 nan 0.000 0.492 33 M N 0.087 119.695 119.600 0.013 0.000 2.126 33 M HA -0.180 4.270 4.480 -0.049 0.000 0.259 33 M C 2.591 178.953 176.300 0.103 0.000 1.073 33 M CA 1.528 56.890 55.300 0.103 0.000 1.103 33 M CB -1.179 31.548 32.600 0.211 0.000 1.284 33 M HN 0.332 nan 8.290 nan 0.000 0.420 34 L N 0.073 121.284 121.223 -0.019 0.000 2.129 34 L HA -0.245 4.066 4.340 -0.049 0.000 0.212 34 L C 2.562 179.372 176.870 -0.101 0.000 1.087 34 L CA 1.294 56.108 54.840 -0.044 0.000 0.757 34 L CB -0.934 41.052 42.059 -0.123 0.000 0.896 34 L HN 0.424 nan 8.230 nan 0.000 0.434 35 K N 0.792 121.037 120.400 -0.258 0.000 2.148 35 K HA -0.329 3.962 4.320 -0.049 0.000 0.213 35 K C 2.118 178.598 176.600 -0.200 0.000 1.050 35 K CA 2.350 58.416 56.287 -0.368 0.000 0.932 35 K CB -0.219 31.916 32.500 -0.608 0.000 0.717 35 K HN 0.461 nan 8.250 nan 0.000 0.462 36 S N -0.470 115.141 115.700 -0.150 0.000 2.515 36 S HA -0.050 4.390 4.470 -0.049 0.000 0.231 36 S C 1.096 175.652 174.600 -0.074 0.000 0.987 36 S CA 0.481 58.617 58.200 -0.106 0.000 0.936 36 S CB 0.204 63.341 63.200 -0.106 0.000 0.766 36 S HN 0.322 nan 8.310 nan 0.000 0.528 37 Q N 0.224 119.988 119.800 -0.061 0.000 2.189 37 Q HA 0.505 4.815 4.340 -0.049 0.000 0.221 37 Q C 1.513 177.444 176.000 -0.115 0.000 0.848 37 Q CA 0.437 56.197 55.803 -0.070 0.000 1.007 37 Q CB 0.141 28.860 28.738 -0.031 0.000 1.116 37 Q HN 0.622 nan 8.270 nan 0.000 0.481 38 A N 0.624 123.387 122.820 -0.096 0.000 2.019 38 A HA -0.182 4.108 4.320 -0.049 0.000 0.219 38 A C 2.160 179.699 177.584 -0.075 0.000 1.164 38 A CA 1.439 53.427 52.037 -0.081 0.000 0.644 38 A CB -0.165 18.808 19.000 -0.045 0.000 0.805 38 A HN 0.253 nan 8.150 nan 0.000 0.449 39 R N -0.633 119.824 120.500 -0.071 0.000 2.100 39 R HA -0.006 4.305 4.340 -0.049 0.000 0.220 39 R C 1.610 177.864 176.300 -0.075 0.000 1.091 39 R CA 1.009 57.074 56.100 -0.057 0.000 0.986 39 R CB -0.129 30.144 30.300 -0.044 0.000 0.888 39 R HN 0.520 nan 8.270 nan 0.000 0.444 40 N N 0.476 119.116 118.700 -0.100 0.000 2.300 40 N HA -0.081 4.629 4.740 -0.049 0.000 0.179 40 N C 1.800 177.200 175.510 -0.183 0.000 1.016 40 N CA 1.019 53.998 53.050 -0.119 0.000 0.876 40 N CB 0.118 38.541 38.487 -0.106 0.000 0.979 40 N HN 0.259 nan 8.380 nan 0.000 0.432 41 I N 1.275 121.679 120.570 -0.277 0.000 2.286 41 I HA -0.220 3.921 4.170 -0.049 0.000 0.245 41 I C 2.740 178.712 176.117 -0.241 0.000 1.104 41 I CA 0.830 61.824 61.300 -0.511 0.000 1.397 41 I CB -0.156 37.414 38.000 -0.717 0.000 1.072 41 I HN 0.161 nan 8.210 nan 0.000 0.417 42 Q N 1.739 121.462 119.800 -0.127 0.000 1.993 42 Q HA -0.290 4.020 4.340 -0.049 0.000 0.202 42 Q C 2.254 178.258 176.000 0.006 0.000 0.984 42 Q CA 1.848 57.633 55.803 -0.031 0.000 0.837 42 Q CB -0.144 28.584 28.738 -0.017 0.000 0.902 42 Q HN 0.309 nan 8.270 nan 0.000 0.423 43 K N 0.055 120.447 120.400 -0.013 0.000 2.293 43 K HA -0.164 4.126 4.320 -0.049 0.000 0.204 43 K C 1.864 178.489 176.600 0.043 0.000 1.045 43 K CA 1.197 57.492 56.287 0.014 0.000 0.933 43 K CB -0.081 32.403 32.500 -0.026 0.000 0.736 43 K HN 0.333 nan 8.250 nan 0.000 0.463 44 I N -0.402 120.184 120.570 0.025 0.000 2.429 44 I HA -0.178 3.963 4.170 -0.049 0.000 0.247 44 I C 2.051 178.315 176.117 0.245 0.000 1.099 44 I CA 0.832 62.193 61.300 0.103 0.000 1.422 44 I CB -0.316 37.732 38.000 0.080 0.000 1.112 44 I HN 0.168 nan 8.210 nan 0.000 0.430 45 T N 1.130 115.800 114.554 0.194 0.000 2.595 45 T HA -0.156 4.164 4.350 -0.049 0.000 0.264 45 T C 1.871 176.669 174.700 0.163 0.000 1.058 45 T CA 1.537 63.754 62.100 0.194 0.000 1.166 45 T CB -0.390 68.573 68.868 0.157 0.000 0.863 45 T HN 0.081 nan 8.240 nan 0.000 0.415 46 V N 1.024 121.020 119.914 0.136 0.000 3.099 46 V HA -0.051 4.039 4.120 -0.049 0.000 0.269 46 V C 0.828 177.024 176.094 0.169 0.000 1.150 46 V CA 0.563 62.934 62.300 0.119 0.000 1.165 46 V CB -1.287 30.594 31.823 0.097 0.000 0.756 46 V HN 0.357 nan 8.190 nan 0.000 0.527 47 F N 2.295 122.267 119.950 0.037 0.000 2.445 47 F HA 0.305 4.803 4.527 -0.048 0.000 0.359 47 F C 0.769 176.575 175.800 0.010 0.000 1.101 47 F CA -1.308 56.713 58.000 0.035 0.000 1.177 47 F CB 0.093 39.122 39.000 0.048 0.000 1.110 47 F HN -0.004 nan 8.300 nan 0.000 0.522 48 N N 5.331 123.769 118.700 -0.436 0.000 2.412 48 N HA -0.079 4.631 4.740 -0.049 0.000 0.279 48 N C 0.189 175.380 175.510 -0.531 0.000 1.287 48 N CA 0.206 53.024 53.050 -0.386 0.000 0.948 48 N CB 0.349 38.657 38.487 -0.298 0.000 1.255 48 N HN 0.523 nan 8.380 nan 0.000 0.485 49 K N 1.976 122.170 120.400 -0.344 0.000 2.706 49 K HA 0.070 4.361 4.320 -0.049 0.000 0.217 49 K C 0.410 176.818 176.600 -0.320 0.000 1.019 49 K CA 0.005 56.036 56.287 -0.426 0.000 1.181 49 K CB 0.264 32.519 32.500 -0.408 0.000 0.940 49 K HN 0.462 nan 8.250 nan 0.000 0.491 50 D N -0.762 119.500 120.400 -0.230 0.000 3.099 50 D HA 0.007 4.617 4.640 -0.049 0.000 0.291 50 D C 1.492 177.728 176.300 -0.107 0.000 1.209 50 D CA 0.075 53.985 54.000 -0.151 0.000 1.032 50 D CB 0.326 41.053 40.800 -0.122 0.000 1.324 50 D HN 0.104 nan 8.370 nan 0.000 0.440 51 I N 1.485 121.989 120.570 -0.110 0.000 2.502 51 I HA -0.243 3.897 4.170 -0.049 0.000 0.258 51 I C 1.890 177.985 176.117 -0.036 0.000 1.172 51 I CA 0.988 62.248 61.300 -0.067 0.000 1.430 51 I CB -0.637 37.322 38.000 -0.068 0.000 1.086 51 I HN -0.058 nan 8.210 nan 0.000 0.440 52 F N 1.394 121.227 119.950 -0.196 0.000 2.102 52 F HA -0.191 4.306 4.527 -0.050 0.000 0.298 52 F C 2.373 178.108 175.800 -0.109 0.000 1.105 52 F CA 2.105 60.027 58.000 -0.131 0.000 1.239 52 F CB -0.603 38.245 39.000 -0.253 0.000 0.991 52 F HN -0.081 nan 8.300 nan 0.000 0.474 53 V N -0.996 118.852 119.914 -0.111 0.000 2.568 53 V HA -0.287 3.803 4.120 -0.049 0.000 0.253 53 V C 2.461 178.481 176.094 -0.123 0.000 1.072 53 V CA 1.943 64.156 62.300 -0.145 0.000 1.084 53 V CB -1.068 30.683 31.823 -0.119 0.000 0.676 53 V HN 0.318 nan 8.190 nan 0.000 0.469 54 S N -0.280 115.364 115.700 -0.095 0.000 2.402 54 S HA 0.006 4.446 4.470 -0.049 0.000 0.229 54 S C 1.780 176.357 174.600 -0.039 0.000 1.021 54 S CA 1.209 59.377 58.200 -0.053 0.000 0.974 54 S CB -0.161 63.019 63.200 -0.034 0.000 0.800 54 S HN 0.512 nan 8.310 nan 0.000 0.484 55 L N 0.403 121.581 121.223 -0.074 0.000 2.162 55 L HA 0.061 4.371 4.340 -0.049 0.000 0.205 55 L C 2.165 179.050 176.870 0.024 0.000 1.086 55 L CA 0.681 55.528 54.840 0.011 0.000 0.778 55 L CB -0.771 41.365 42.059 0.128 0.000 0.928 55 L HN 0.179 nan 8.230 nan 0.000 0.446 56 V N 0.363 120.192 119.914 -0.140 0.000 2.490 56 V HA -0.236 3.854 4.120 -0.049 0.000 0.250 56 V C 2.422 178.519 176.094 0.005 0.000 1.061 56 V CA 1.606 63.866 62.300 -0.068 0.000 1.064 56 V CB -0.612 31.158 31.823 -0.089 0.000 0.670 56 V HN 0.431 nan 8.190 nan 0.000 0.461 57 K N 0.359 120.756 120.400 -0.006 0.000 2.076 57 K HA -0.071 4.220 4.320 -0.049 0.000 0.204 57 K C 1.755 178.392 176.600 0.061 0.000 1.051 57 K CA 0.617 56.919 56.287 0.024 0.000 0.949 57 K CB -0.102 32.401 32.500 0.004 0.000 0.726 57 K HN 0.228 nan 8.250 nan 0.000 0.443 58 K N 1.209 121.646 120.400 0.061 0.000 3.277 58 K HA -0.064 4.226 4.320 -0.049 0.000 0.291 58 K C 0.189 176.881 176.600 0.153 0.000 0.994 58 K CA 0.353 56.691 56.287 0.086 0.000 1.147 58 K CB -0.092 32.449 32.500 0.068 0.000 1.185 58 K HN 0.061 nan 8.250 nan 0.000 0.422 59 N N -0.802 118.012 118.700 0.189 0.000 2.216 59 N HA -0.064 4.646 4.740 -0.049 0.000 0.282 59 N C 1.023 176.763 175.510 0.382 0.000 0.914 59 N CA -0.168 53.084 53.050 0.336 0.000 0.805 59 N CB 0.013 38.665 38.487 0.276 0.000 1.883 59 N HN -0.066 nan 8.380 nan 0.000 0.871 60 K N 1.619 122.155 120.400 0.226 0.000 2.113 60 K HA -0.157 4.134 4.320 -0.049 0.000 0.208 60 K C 1.010 177.771 176.600 0.269 0.000 1.047 60 K CA 1.856 58.294 56.287 0.253 0.000 0.928 60 K CB -0.035 32.538 32.500 0.122 0.000 0.716 60 K HN 0.401 nan 8.250 nan 0.000 0.446 61 K N -0.498 120.004 120.400 0.170 0.000 2.444 61 K HA 0.082 4.372 4.320 -0.049 0.000 0.193 61 K C 1.827 178.461 176.600 0.056 0.000 1.024 61 K CA 0.516 56.864 56.287 0.103 0.000 1.077 61 K CB 0.312 32.850 32.500 0.063 0.000 0.833 61 K HN -0.053 nan 8.250 nan 0.000 0.517 62 R N -0.879 119.669 120.500 0.081 0.000 2.250 62 R HA 0.263 4.573 4.340 -0.049 0.000 0.194 62 R C 0.211 176.246 176.300 -0.442 0.000 0.927 62 R CA 0.597 56.597 56.100 -0.167 0.000 1.052 62 R CB 0.343 30.552 30.300 -0.152 0.000 1.055 62 R HN 0.324 nan 8.270 nan 0.000 0.537 63 F N -2.322 117.740 119.950 0.186 0.000 2.925 63 F HA 0.267 4.765 4.527 -0.048 0.000 0.355 63 F C 0.044 175.690 175.800 -0.257 0.000 1.073 63 F CA -0.227 57.793 58.000 0.035 0.000 1.127 63 F CB 0.770 39.848 39.000 0.130 0.000 1.123 63 F HN -0.199 nan 8.300 nan 0.000 0.551 64 F N -0.470 119.594 119.950 0.189 0.000 2.749 64 F HA 0.310 4.807 4.527 -0.050 0.000 0.380 64 F C 1.434 177.279 175.800 0.075 0.000 1.365 64 F CA -0.345 57.730 58.000 0.125 0.000 1.186 64 F CB -0.020 39.057 39.000 0.129 0.000 1.080 64 F HN -0.258 nan 8.300 nan 0.000 0.513 65 S N 0.080 115.857 115.700 0.128 0.000 2.351 65 S HA -0.203 4.237 4.470 -0.049 0.000 0.220 65 S C 1.288 175.936 174.600 0.080 0.000 1.035 65 S CA 1.840 60.091 58.200 0.085 0.000 1.031 65 S CB -0.343 62.876 63.200 0.031 0.000 0.928 65 S HN 0.609 nan 8.310 nan 0.000 0.433 66 D N 1.889 122.321 120.400 0.052 0.000 2.906 66 D HA -0.011 4.599 4.640 -0.049 0.000 0.237 66 D C -0.589 175.757 176.300 0.076 0.000 1.201 66 D CA 0.158 54.185 54.000 0.046 0.000 0.998 66 D CB -0.540 40.270 40.800 0.017 0.000 1.183 66 D HN 0.067 nan 8.370 nan 0.000 0.436 67 V N 1.770 121.746 119.914 0.103 0.000 2.326 67 V HA 0.049 4.139 4.120 -0.049 0.000 0.281 67 V C 0.448 176.591 176.094 0.082 0.000 1.015 67 V CA -0.974 61.397 62.300 0.118 0.000 0.823 67 V CB 1.169 33.102 31.823 0.182 0.000 1.009 67 V HN 0.223 nan 8.190 nan 0.000 0.436 68 N N 4.650 123.389 118.700 0.065 0.000 2.950 68 N HA 0.045 4.756 4.740 -0.049 0.000 0.313 68 N C 0.237 175.776 175.510 0.047 0.000 1.213 68 N CA 0.227 53.306 53.050 0.048 0.000 1.184 68 N CB 0.163 38.673 38.487 0.039 0.000 1.454 68 N HN 0.885 nan 8.380 nan 0.000 0.532 69 T N -3.177 111.408 114.554 0.050 0.000 3.097 69 T HA 0.272 4.593 4.350 -0.049 0.000 0.332 69 T C 0.060 174.784 174.700 0.040 0.000 1.269 69 T CA -1.031 61.096 62.100 0.045 0.000 1.076 69 T CB 1.161 70.061 68.868 0.052 0.000 1.209 69 T HN 0.115 nan 8.240 nan 0.000 0.474 70 S N 1.763 117.482 115.700 0.031 0.000 2.584 70 S HA 0.487 4.927 4.470 -0.049 0.000 0.270 70 S C 1.636 176.250 174.600 0.024 0.000 1.346 70 S CA -0.341 57.874 58.200 0.025 0.000 1.018 70 S CB 0.460 63.670 63.200 0.018 0.000 0.899 70 S HN 1.541 nan 8.310 nan 0.000 0.542 71 A N 1.582 124.413 122.820 0.018 0.000 2.255 71 A HA 0.145 4.435 4.320 -0.049 0.000 0.206 71 A C 1.908 179.493 177.584 0.001 0.000 1.193 71 A CA 0.693 52.738 52.037 0.012 0.000 0.794 71 A CB -0.939 18.067 19.000 0.010 0.000 0.794 71 A HN 0.764 nan 8.150 nan 0.000 0.481 72 S N -0.688 115.014 115.700 0.004 0.000 2.486 72 S HA 0.001 4.442 4.470 -0.049 0.000 0.220 72 S C 1.613 176.213 174.600 -0.001 0.000 1.011 72 S CA 0.551 58.749 58.200 -0.003 0.000 0.921 72 S CB 0.063 63.263 63.200 -0.000 0.000 0.785 72 S HN 0.747 nan 8.310 nan 0.000 0.517 73 E N 1.056 121.263 120.200 0.012 0.000 2.033 73 E HA 0.028 4.349 4.350 -0.049 0.000 0.189 73 E C 0.486 177.099 176.600 0.022 0.000 0.979 73 E CA 0.775 57.189 56.400 0.024 0.000 0.802 73 E CB -0.143 29.580 29.700 0.038 0.000 0.763 73 E HN 0.302 nan 8.360 nan 0.000 0.449 74 I N 1.397 121.982 120.570 0.024 0.000 3.535 74 I HA -0.077 4.063 4.170 -0.049 0.000 0.307 74 I C 1.524 177.618 176.117 -0.038 0.000 1.200 74 I CA 0.901 62.215 61.300 0.023 0.000 1.193 74 I CB -0.265 37.755 38.000 0.033 0.000 1.003 74 I HN -0.028 nan 8.210 nan 0.000 0.505 75 K N -0.359 120.007 120.400 -0.057 0.000 2.658 75 K HA 0.036 4.326 4.320 -0.049 0.000 0.202 75 K C 1.237 177.781 176.600 -0.094 0.000 1.563 75 K CA 0.429 56.664 56.287 -0.086 0.000 1.129 75 K CB 0.308 32.775 32.500 -0.055 0.000 1.507 75 K HN 0.100 nan 8.250 nan 0.000 0.581 76 D N 1.366 121.733 120.400 -0.055 0.000 2.154 76 D HA 0.048 4.658 4.640 -0.049 0.000 0.211 76 D C 1.771 178.052 176.300 -0.032 0.000 0.977 76 D CA 1.076 55.056 54.000 -0.033 0.000 0.869 76 D CB 0.217 41.015 40.800 -0.003 0.000 1.022 76 D HN 0.067 nan 8.370 nan 0.000 0.461 77 R N 0.273 120.771 120.500 -0.004 0.000 2.190 77 R HA -0.218 4.092 4.340 -0.049 0.000 0.255 77 R C 2.403 178.652 176.300 -0.085 0.000 1.143 77 R CA 1.499 57.632 56.100 0.054 0.000 0.965 77 R CB -0.690 29.709 30.300 0.165 0.000 0.889 77 R HN 0.350 nan 8.270 nan 0.000 0.448 78 I N 0.811 121.126 120.570 -0.424 0.000 2.062 78 I HA -0.351 3.789 4.170 -0.049 0.000 0.216 78 I C 2.415 178.522 176.117 -0.016 0.000 1.036 78 I CA 1.447 62.384 61.300 -0.604 0.000 1.339 78 I CB -0.700 36.958 38.000 -0.571 0.000 1.093 78 I HN 0.132 nan 8.210 nan 0.000 0.389 79 L N 0.380 121.542 121.223 -0.101 0.000 2.186 79 L HA -0.362 3.949 4.340 -0.049 0.000 0.221 79 L C 2.680 179.604 176.870 0.091 0.000 1.087 79 L CA 1.755 56.581 54.840 -0.024 0.000 0.794 79 L CB -0.978 41.038 42.059 -0.072 0.000 0.893 79 L HN 0.396 nan 8.230 nan 0.000 0.442 80 S N -1.367 114.382 115.700 0.082 0.000 2.356 80 S HA -0.238 4.202 4.470 -0.049 0.000 0.223 80 S C 1.952 176.637 174.600 0.143 0.000 1.032 80 S CA 1.316 59.571 58.200 0.091 0.000 1.005 80 S CB -0.314 62.941 63.200 0.092 0.000 0.867 80 S HN 0.477 nan 8.310 nan 0.000 0.449 81 Y N 1.177 121.555 120.300 0.130 0.000 2.070 81 Y HA -0.063 4.457 4.550 -0.050 0.000 0.279 81 Y C 1.714 177.637 175.900 0.038 0.000 1.134 81 Y CA 1.789 59.962 58.100 0.122 0.000 1.113 81 Y CB -0.923 37.684 38.460 0.246 0.000 0.981 81 Y HN 0.307 nan 8.280 nan 0.000 0.487 82 F N -0.737 119.242 119.950 0.049 0.000 2.440 82 F HA -0.189 4.309 4.527 -0.049 0.000 0.297 82 F C 2.169 177.860 175.800 -0.181 0.000 1.077 82 F CA 1.757 59.718 58.000 -0.065 0.000 1.462 82 F CB -0.483 38.493 39.000 -0.040 0.000 1.101 82 F HN 0.040 nan 8.300 nan 0.000 0.584 83 S N -0.851 114.806 115.700 -0.071 0.000 3.031 83 S HA 0.083 4.523 4.470 -0.049 0.000 0.253 83 S C 1.227 175.677 174.600 -0.250 0.000 0.996 83 S CA -0.571 57.515 58.200 -0.190 0.000 1.098 83 S CB -0.264 62.873 63.200 -0.106 0.000 1.042 83 S HN 0.418 nan 8.310 nan 0.000 0.593 84 K N 0.495 120.721 120.400 -0.290 0.000 2.591 84 K HA 0.097 4.388 4.320 -0.049 0.000 0.197 84 K C 0.800 177.209 176.600 -0.319 0.000 1.026 84 K CA 0.387 56.516 56.287 -0.263 0.000 1.127 84 K CB -0.061 32.292 32.500 -0.245 0.000 0.871 84 K HN 0.221 nan 8.250 nan 0.000 0.507 85 Q N 0.833 120.381 119.800 -0.419 0.000 2.331 85 Q HA -0.071 4.240 4.340 -0.049 0.000 0.203 85 Q C 2.050 177.787 176.000 -0.439 0.000 0.944 85 Q CA 1.728 57.264 55.803 -0.446 0.000 0.892 85 Q CB -0.028 28.297 28.738 -0.687 0.000 0.983 85 Q HN 0.619 nan 8.270 nan 0.000 0.482 86 T N -1.876 112.446 114.554 -0.386 0.000 2.732 86 T HA -0.173 4.147 4.350 -0.049 0.000 0.261 86 T C 1.878 176.318 174.700 -0.434 0.000 1.040 86 T CA 1.106 62.983 62.100 -0.371 0.000 1.145 86 T CB -0.178 68.560 68.868 -0.217 0.000 0.866 86 T HN 0.006 nan 8.240 nan 0.000 0.427 87 Q N 1.287 120.937 119.800 -0.251 0.000 2.079 87 Q HA 0.155 4.465 4.340 -0.049 0.000 0.200 87 Q C 0.969 176.891 176.000 -0.128 0.000 0.974 87 Q CA 1.039 56.773 55.803 -0.115 0.000 0.840 87 Q CB -0.651 28.057 28.738 -0.051 0.000 0.898 87 Q HN 0.475 nan 8.270 nan 0.000 0.430 88 T N 0.354 114.780 114.554 -0.214 0.000 2.761 88 T HA 0.102 4.422 4.350 -0.049 0.000 0.296 88 T C -0.301 174.253 174.700 -0.244 0.000 0.934 88 T CA 0.014 62.029 62.100 -0.141 0.000 1.091 88 T CB 0.200 68.990 68.868 -0.129 0.000 0.896 88 T HN 0.205 nan 8.240 nan 0.000 0.515 89 Y N 1.929 122.198 120.300 -0.051 0.000 2.445 89 Y HA 0.250 4.770 4.550 -0.050 0.000 0.247 89 Y C 1.450 177.321 175.900 -0.048 0.000 1.129 89 Y CA -0.606 57.466 58.100 -0.046 0.000 1.251 89 Y CB 0.274 38.715 38.460 -0.032 0.000 1.176 89 Y HN 0.559 nan 8.280 nan 0.000 0.522 90 N N 1.505 120.256 118.700 0.085 0.000 2.468 90 N HA -0.038 4.672 4.740 -0.049 0.000 0.265 90 N C 0.959 176.453 175.510 -0.027 0.000 1.199 90 N CA -0.161 52.910 53.050 0.035 0.000 0.928 90 N CB 0.547 39.052 38.487 0.031 0.000 1.059 90 N HN 0.038 nan 8.380 nan 0.000 0.467 91 I N 3.823 124.370 120.570 -0.038 0.000 2.286 91 I HA -0.147 3.994 4.170 -0.049 0.000 0.248 91 I C 2.309 178.331 176.117 -0.158 0.000 1.115 91 I CA 1.166 62.381 61.300 -0.142 0.000 1.392 91 I CB -1.745 36.211 38.000 -0.074 0.000 1.065 91 I HN 0.786 nan 8.210 nan 0.000 0.418 92 G N 0.798 109.606 108.800 0.014 0.000 2.394 92 G HA2 -0.202 3.728 3.960 -0.049 0.000 0.215 92 G HA3 -0.202 3.728 3.960 -0.049 0.000 0.215 92 G C 1.781 176.732 174.900 0.085 0.000 1.165 92 G CA 0.205 45.375 45.100 0.117 0.000 0.784 92 G HN 0.329 nan 8.290 nan 0.000 0.535 93 K N -0.117 120.299 120.400 0.026 0.000 2.211 93 K HA 0.133 4.423 4.320 -0.049 0.000 0.203 93 K C 2.418 179.014 176.600 -0.007 0.000 1.050 93 K CA 0.231 56.530 56.287 0.020 0.000 0.945 93 K CB -0.176 32.328 32.500 0.007 0.000 0.732 93 K HN 0.279 nan 8.250 nan 0.000 0.451 94 L N -0.130 121.049 121.223 -0.073 0.000 1.948 94 L HA -0.189 4.121 4.340 -0.049 0.000 0.212 94 L C 2.156 179.014 176.870 -0.020 0.000 1.074 94 L CA 1.324 56.099 54.840 -0.107 0.000 0.753 94 L CB -0.619 41.298 42.059 -0.237 0.000 0.888 94 L HN 0.042 nan 8.230 nan 0.000 0.432 95 F N 0.425 120.387 119.950 0.019 0.000 2.176 95 F HA -0.304 4.196 4.527 -0.047 0.000 0.301 95 F C 2.654 178.464 175.800 0.017 0.000 1.071 95 F CA 1.850 59.854 58.000 0.007 0.000 1.289 95 F CB -1.500 37.499 39.000 -0.003 0.000 1.028 95 F HN 0.126 nan 8.300 nan 0.000 0.494 96 T N -0.542 114.133 114.554 0.202 0.000 2.985 96 T HA 0.027 4.348 4.350 -0.049 0.000 0.266 96 T C 2.103 176.883 174.700 0.134 0.000 1.076 96 T CA 0.854 63.038 62.100 0.140 0.000 1.135 96 T CB -0.125 68.805 68.868 0.103 0.000 0.890 96 T HN 0.215 nan 8.240 nan 0.000 0.480 97 I N 0.097 120.724 120.570 0.095 0.000 3.427 97 I HA 0.160 4.300 4.170 -0.049 0.000 0.288 97 I C 1.760 177.927 176.117 0.083 0.000 1.249 97 I CA 0.529 61.861 61.300 0.054 0.000 1.421 97 I CB 0.041 37.965 38.000 -0.127 0.000 1.086 97 I HN 0.195 nan 8.210 nan 0.000 0.448 98 I N 0.318 120.958 120.570 0.118 0.000 2.500 98 I HA -0.173 3.967 4.170 -0.049 0.000 0.252 98 I C 2.426 178.584 176.117 0.068 0.000 1.142 98 I CA 1.064 62.430 61.300 0.110 0.000 1.451 98 I CB -0.158 37.892 38.000 0.084 0.000 1.093 98 I HN 0.221 nan 8.210 nan 0.000 0.430 99 E N 1.072 121.329 120.200 0.096 0.000 2.299 99 E HA -0.064 4.256 4.350 -0.049 0.000 0.193 99 E C 2.239 178.891 176.600 0.087 0.000 0.998 99 E CA 0.509 56.951 56.400 0.070 0.000 0.851 99 E CB 0.366 30.110 29.700 0.073 0.000 0.795 99 E HN 0.481 nan 8.360 nan 0.000 0.492 100 L N 0.190 121.504 121.223 0.151 0.000 2.202 100 L HA -0.050 4.260 4.340 -0.049 0.000 0.205 100 L C 2.544 179.490 176.870 0.127 0.000 1.083 100 L CA 0.517 55.502 54.840 0.241 0.000 0.790 100 L CB -0.129 42.173 42.059 0.404 0.000 0.942 100 L HN 0.059 nan 8.230 nan 0.000 0.452 101 Q N -0.397 119.439 119.800 0.060 0.000 2.084 101 Q HA -0.166 4.144 4.340 -0.049 0.000 0.202 101 Q C 2.355 178.220 176.000 -0.226 0.000 0.978 101 Q CA 1.732 57.424 55.803 -0.186 0.000 0.844 101 Q CB -0.025 28.628 28.738 -0.141 0.000 0.898 101 Q HN 0.395 nan 8.270 nan 0.000 0.426 102 S N 0.222 115.851 115.700 -0.120 0.000 2.419 102 S HA -0.106 4.334 4.470 -0.049 0.000 0.233 102 S C 1.996 176.516 174.600 -0.134 0.000 1.016 102 S CA 0.888 59.003 58.200 -0.141 0.000 0.974 102 S CB -0.107 63.042 63.200 -0.084 0.000 0.786 102 S HN 0.161 nan 8.310 nan 0.000 0.492 103 V N 1.850 121.718 119.914 -0.078 0.000 2.594 103 V HA -0.119 3.971 4.120 -0.049 0.000 0.253 103 V C 1.954 178.021 176.094 -0.045 0.000 1.069 103 V CA 1.305 63.591 62.300 -0.024 0.000 1.082 103 V CB -0.689 31.168 31.823 0.057 0.000 0.680 103 V HN 0.445 nan 8.190 nan 0.000 0.469 104 L N -0.745 120.370 121.223 -0.181 0.000 2.084 104 L HA -0.036 4.274 4.340 -0.049 0.000 0.202 104 L C 2.400 179.160 176.870 -0.183 0.000 1.074 104 L CA 0.809 55.563 54.840 -0.143 0.000 0.757 104 L CB -0.734 41.070 42.059 -0.425 0.000 0.918 104 L HN 0.136 nan 8.230 nan 0.000 0.444 105 V N 0.037 119.607 119.914 -0.575 0.000 2.794 105 V HA -0.252 3.838 4.120 -0.049 0.000 0.260 105 V C 2.297 178.065 176.094 -0.543 0.000 1.103 105 V CA 2.244 63.807 62.300 -1.228 0.000 1.125 105 V CB -1.173 29.994 31.823 -1.093 0.000 0.702 105 V HN 0.750 nan 8.190 nan 0.000 0.494 106 T N -4.501 109.934 114.554 -0.198 0.000 2.969 106 T HA 0.012 4.332 4.350 -0.049 0.000 0.258 106 T C 1.433 176.169 174.700 0.060 0.000 0.962 106 T CA 0.853 62.926 62.100 -0.045 0.000 0.903 106 T CB 0.521 69.360 68.868 -0.048 0.000 1.177 106 T HN 0.535 nan 8.240 nan 0.000 0.511 107 T N -2.088 112.530 114.554 0.106 0.000 2.989 107 T HA 0.181 4.501 4.350 -0.049 0.000 0.250 107 T C 1.511 176.360 174.700 0.249 0.000 0.981 107 T CA 0.213 62.409 62.100 0.159 0.000 0.980 107 T CB -0.727 68.222 68.868 0.135 0.000 1.133 107 T HN 0.124 nan 8.240 nan 0.000 0.489 108 Y N 3.143 123.561 120.300 0.198 0.000 2.096 108 Y HA -0.264 4.256 4.550 -0.050 0.000 0.276 108 Y C 2.446 178.499 175.900 0.256 0.000 1.209 108 Y CA 2.192 60.453 58.100 0.268 0.000 1.137 108 Y CB -1.080 37.648 38.460 0.446 0.000 0.956 108 Y HN 0.249 nan 8.280 nan 0.000 0.506 109 T N 0.351 115.035 114.554 0.217 0.000 2.555 109 T HA -0.225 4.095 4.350 -0.049 0.000 0.264 109 T C 1.442 176.181 174.700 0.066 0.000 1.083 109 T CA 1.915 64.073 62.100 0.098 0.000 1.179 109 T CB -0.516 68.463 68.868 0.185 0.000 0.863 109 T HN 0.448 nan 8.240 nan 0.000 0.412 110 D N 0.438 120.913 120.400 0.126 0.000 2.310 110 D HA -0.023 4.587 4.640 -0.049 0.000 0.212 110 D C 1.776 178.213 176.300 0.230 0.000 0.965 110 D CA 0.581 54.674 54.000 0.155 0.000 0.879 110 D CB 0.017 40.898 40.800 0.134 0.000 0.921 110 D HN 0.314 nan 8.370 nan 0.000 0.510 111 I N -0.019 120.670 120.570 0.199 0.000 3.313 111 I HA -0.015 4.125 4.170 -0.049 0.000 0.233 111 I C 2.348 178.730 176.117 0.442 0.000 1.050 111 I CA 0.462 61.944 61.300 0.302 0.000 1.499 111 I CB -0.910 37.263 38.000 0.289 0.000 1.373 111 I HN -0.069 nan 8.210 nan 0.000 0.458 112 L N 0.191 121.488 121.223 0.123 0.000 2.513 112 L HA 0.185 4.495 4.340 -0.049 0.000 0.222 112 L C 2.399 179.081 176.870 -0.313 0.000 1.096 112 L CA 0.579 55.408 54.840 -0.018 0.000 0.857 112 L CB -0.550 41.489 42.059 -0.033 0.000 1.026 112 L HN 0.281 nan 8.230 nan 0.000 0.469 113 G N 0.651 109.127 108.800 -0.539 0.000 2.480 113 G HA2 -0.231 3.700 3.960 -0.049 0.000 0.216 113 G HA3 -0.231 3.700 3.960 -0.049 0.000 0.216 113 G C 1.530 176.375 174.900 -0.092 0.000 1.200 113 G CA 1.077 45.955 45.100 -0.369 0.000 0.782 113 G HN 0.132 nan 8.290 nan 0.000 0.554 114 V N 1.647 121.543 119.914 -0.029 0.000 2.428 114 V HA -0.235 3.855 4.120 -0.049 0.000 0.255 114 V C 2.732 178.833 176.094 0.011 0.000 1.080 114 V CA 1.448 63.738 62.300 -0.016 0.000 1.083 114 V CB -0.599 31.177 31.823 -0.077 0.000 0.665 114 V HN 0.393 nan 8.190 nan 0.000 0.461 115 L N 0.828 122.083 121.223 0.054 0.000 2.661 115 L HA -0.097 4.213 4.340 -0.049 0.000 0.236 115 L C 0.955 177.987 176.870 0.271 0.000 1.176 115 L CA 1.535 56.468 54.840 0.156 0.000 0.836 115 L CB -1.169 40.958 42.059 0.113 0.000 0.960 115 L HN 0.690 nan 8.230 nan 0.000 0.455 116 T N -2.654 111.997 114.554 0.161 0.000 3.198 116 T HA 0.652 4.972 4.350 -0.049 0.000 0.352 116 T C -0.457 174.288 174.700 0.076 0.000 1.197 116 T CA -0.436 61.750 62.100 0.143 0.000 1.427 116 T CB 0.683 69.642 68.868 0.151 0.000 0.983 116 T HN -0.000 nan 8.240 nan 0.000 0.560 131 V N 1.502 121.424 119.914 0.014 0.000 2.490 131 V HA -0.158 3.933 4.120 -0.049 0.000 0.250 131 V C 2.405 178.500 176.094 0.001 0.000 1.061 131 V CA 2.847 65.157 62.300 0.016 0.000 1.064 131 V CB -1.756 30.089 31.823 0.037 0.000 0.670 131 V HN 0.570 nan 8.190 nan 0.000 0.461 132 T N 0.748 115.302 114.554 0.000 0.000 2.721 132 T HA -0.275 4.045 4.350 -0.049 0.000 0.268 132 T C 1.882 176.573 174.700 -0.014 0.000 1.038 132 T CA 2.320 64.418 62.100 -0.003 0.000 1.145 132 T CB -1.346 67.519 68.868 -0.004 0.000 0.858 132 T HN 1.013 nan 8.240 nan 0.000 0.459 133 S N -0.404 115.281 115.700 -0.026 0.000 2.603 133 S HA 0.195 4.635 4.470 -0.049 0.000 0.229 133 S C 1.473 176.039 174.600 -0.057 0.000 0.972 133 S CA 0.368 58.544 58.200 -0.039 0.000 0.935 133 S CB -0.345 62.826 63.200 -0.047 0.000 0.769 133 S HN 0.409 nan 8.310 nan 0.000 0.536 134 M N 0.550 120.119 119.600 -0.052 0.000 2.300 134 M HA 0.418 4.869 4.480 -0.049 0.000 0.313 134 M C 1.316 177.595 176.300 -0.035 0.000 0.988 134 M CA 0.100 55.355 55.300 -0.077 0.000 1.012 134 M CB 0.300 32.838 32.600 -0.104 0.000 1.586 134 M HN 0.183 nan 8.290 nan 0.000 0.562 135 E N 0.527 120.720 120.200 -0.012 0.000 2.097 135 E HA -0.255 4.065 4.350 -0.049 0.000 0.196 135 E C 1.199 177.804 176.600 0.008 0.000 1.000 135 E CA 1.807 58.212 56.400 0.008 0.000 0.804 135 E CB 0.009 29.715 29.700 0.010 0.000 0.740 135 E HN 0.550 nan 8.360 nan 0.000 0.454 136 E N 0.702 120.901 120.200 -0.002 0.000 2.265 136 E HA -0.176 4.144 4.350 -0.049 0.000 0.196 136 E C 1.782 178.384 176.600 0.005 0.000 0.996 136 E CA 0.508 56.910 56.400 0.003 0.000 0.832 136 E CB -0.235 29.463 29.700 -0.002 0.000 0.756 136 E HN 0.149 nan 8.360 nan 0.000 0.491 137 L N 0.551 121.769 121.223 -0.009 0.000 2.068 137 L HA 0.194 4.505 4.340 -0.049 0.000 0.204 137 L C 2.114 178.999 176.870 0.025 0.000 1.076 137 L CA 1.882 56.721 54.840 -0.003 0.000 0.753 137 L CB -0.962 41.054 42.059 -0.071 0.000 0.910 137 L HN 0.110 nan 8.230 nan 0.000 0.439 138 A N -0.584 122.254 122.820 0.029 0.000 1.969 138 A HA -0.180 4.110 4.320 -0.049 0.000 0.218 138 A C 2.405 180.015 177.584 0.043 0.000 1.169 138 A CA 1.440 53.510 52.037 0.055 0.000 0.635 138 A CB -0.515 18.534 19.000 0.081 0.000 0.810 138 A HN 0.445 nan 8.150 nan 0.000 0.445 139 R N 0.517 121.038 120.500 0.035 0.000 2.070 139 R HA -0.162 4.148 4.340 -0.049 0.000 0.233 139 R C 1.839 178.150 176.300 0.018 0.000 1.137 139 R CA 2.055 58.173 56.100 0.029 0.000 0.945 139 R CB -0.730 29.585 30.300 0.024 0.000 0.845 139 R HN 0.556 nan 8.270 nan 0.000 0.430 140 D N -0.601 119.810 120.400 0.018 0.000 2.103 140 D HA -0.220 4.391 4.640 -0.049 0.000 0.190 140 D C 1.837 178.140 176.300 0.005 0.000 0.997 140 D CA 2.379 56.389 54.000 0.017 0.000 0.833 140 D CB -0.032 40.786 40.800 0.029 0.000 0.961 140 D HN 0.273 nan 8.370 nan 0.000 0.447 141 M N -0.382 119.221 119.600 0.006 0.000 2.067 141 M HA -0.105 4.345 4.480 -0.049 0.000 0.260 141 M C 2.545 178.790 176.300 -0.091 0.000 1.069 141 M CA 1.035 56.321 55.300 -0.024 0.000 1.117 141 M CB -0.501 32.099 32.600 -0.000 0.000 1.334 141 M HN 0.130 nan 8.290 nan 0.000 0.407 142 L N 0.256 121.420 121.223 -0.098 0.000 2.021 142 L HA -0.305 4.005 4.340 -0.049 0.000 0.215 142 L C 2.335 179.128 176.870 -0.128 0.000 1.074 142 L CA 1.270 56.008 54.840 -0.170 0.000 0.760 142 L CB -0.955 41.075 42.059 -0.048 0.000 0.889 142 L HN 0.455 nan 8.230 nan 0.000 0.433 143 N N -0.731 117.937 118.700 -0.054 0.000 2.396 143 N HA -0.106 4.604 4.740 -0.049 0.000 0.180 143 N C 1.949 177.441 175.510 -0.030 0.000 1.028 143 N CA 0.992 54.025 53.050 -0.028 0.000 0.893 143 N CB 0.145 38.630 38.487 -0.004 0.000 0.967 143 N HN 0.212 nan 8.380 nan 0.000 0.440 144 S N 0.606 116.282 115.700 -0.041 0.000 2.382 144 S HA 0.007 4.447 4.470 -0.049 0.000 0.228 144 S C 1.858 176.443 174.600 -0.025 0.000 1.027 144 S CA 0.973 59.156 58.200 -0.028 0.000 0.991 144 S CB 0.056 63.239 63.200 -0.030 0.000 0.823 144 S HN 0.370 nan 8.310 nan 0.000 0.469 145 M N 0.583 120.139 119.600 -0.072 0.000 2.510 145 M HA 0.136 4.586 4.480 -0.049 0.000 0.256 145 M C 0.172 176.450 176.300 -0.036 0.000 1.132 145 M CA 0.004 55.270 55.300 -0.056 0.000 1.105 145 M CB -0.140 32.343 32.600 -0.195 0.000 1.375 145 M HN -0.017 nan 8.290 nan 0.000 0.477 146 N N 2.453 121.126 118.700 -0.046 0.000 2.309 146 N HA -0.029 4.681 4.740 -0.049 0.000 0.293 146 N C 0.311 175.827 175.510 0.010 0.000 1.327 146 N CA 0.502 53.545 53.050 -0.012 0.000 1.054 146 N CB 0.478 38.964 38.487 -0.002 0.000 1.474 146 N HN 0.220 nan 8.380 nan 0.000 0.486 147 V N -0.661 119.260 119.914 0.012 0.000 3.509 147 V HA 0.406 4.496 4.120 -0.049 0.000 0.286 147 V C 0.630 176.724 176.094 -0.001 0.000 1.618 147 V CA -0.412 61.896 62.300 0.013 0.000 1.088 147 V CB -0.269 31.569 31.823 0.025 0.000 0.909 147 V HN 0.340 nan 8.190 nan 0.000 0.429 148 A N 0.850 123.674 122.820 0.007 0.000 2.386 148 A HA 0.723 5.013 4.320 -0.049 0.000 0.246 148 A C 0.785 178.373 177.584 0.007 0.000 1.089 148 A CA 0.740 52.780 52.037 0.006 0.000 0.790 148 A CB 0.606 19.625 19.000 0.031 0.000 1.042 148 A HN 1.558 nan 8.150 nan 0.000 0.497 162 S N -0.160 115.527 115.700 -0.022 0.000 2.640 162 S HA 0.499 4.939 4.470 -0.049 0.000 0.262 162 S C 1.478 176.066 174.600 -0.019 0.000 1.232 162 S CA 0.625 58.817 58.200 -0.013 0.000 0.988 162 S CB 1.542 64.742 63.200 -0.001 0.000 1.034 162 S HN 1.119 nan 8.310 nan 0.000 0.569 163 S N -0.446 115.248 115.700 -0.010 0.000 2.368 163 S HA 0.010 4.450 4.470 -0.049 0.000 0.224 163 S C 1.797 176.389 174.600 -0.014 0.000 1.029 163 S CA 0.981 59.174 58.200 -0.012 0.000 0.988 163 S CB -1.015 62.184 63.200 -0.001 0.000 0.838 163 S HN 0.589 nan 8.310 nan 0.000 0.462 164 L N 1.155 122.381 121.223 0.005 0.000 2.191 164 L HA -0.056 4.254 4.340 -0.049 0.000 0.212 164 L C 2.372 179.235 176.870 -0.012 0.000 1.103 164 L CA 0.519 55.367 54.840 0.014 0.000 0.769 164 L CB -0.618 41.479 42.059 0.063 0.000 0.908 164 L HN 0.192 nan 8.230 nan 0.000 0.438 165 V N 0.452 120.354 119.914 -0.020 0.000 2.277 165 V HA -0.409 3.681 4.120 -0.049 0.000 0.253 165 V C 2.453 178.518 176.094 -0.049 0.000 1.067 165 V CA 2.288 64.562 62.300 -0.042 0.000 1.047 165 V CB -0.493 31.288 31.823 -0.070 0.000 0.649 165 V HN 0.522 nan 8.190 nan 0.000 0.447 166 K N -0.284 120.083 120.400 -0.054 0.000 2.098 166 K HA -0.062 4.228 4.320 -0.049 0.000 0.203 166 K C 1.956 178.515 176.600 -0.068 0.000 1.051 166 K CA 1.178 57.430 56.287 -0.058 0.000 0.957 166 K CB -0.342 32.117 32.500 -0.067 0.000 0.738 166 K HN 0.426 nan 8.250 nan 0.000 0.447 167 N N 0.873 119.519 118.700 -0.090 0.000 2.513 167 N HA -0.135 4.575 4.740 -0.049 0.000 0.187 167 N C 1.186 176.546 175.510 -0.249 0.000 1.056 167 N CA 0.735 53.681 53.050 -0.172 0.000 0.907 167 N CB 0.166 38.551 38.487 -0.169 0.000 0.954 167 N HN -0.050 nan 8.380 nan 0.000 0.445 168 V N -0.060 119.781 119.914 -0.122 0.000 2.521 168 V HA -0.015 4.076 4.120 -0.049 0.000 0.239 168 V C 1.869 177.940 176.094 -0.038 0.000 1.053 168 V CA 0.605 62.861 62.300 -0.073 0.000 1.073 168 V CB -0.516 31.311 31.823 0.007 0.000 0.746 168 V HN 0.348 nan 8.190 nan 0.000 0.476 169 N N 0.730 119.415 118.700 -0.026 0.000 2.187 169 N HA -0.238 4.472 4.740 -0.049 0.000 0.194 169 N C 1.740 177.249 175.510 -0.002 0.000 1.002 169 N CA 1.376 54.410 53.050 -0.027 0.000 0.882 169 N CB -0.177 38.339 38.487 0.049 0.000 1.003 169 N HN 0.380 nan 8.380 nan 0.000 0.443 170 K N 1.065 121.491 120.400 0.044 0.000 2.057 170 K HA -0.015 4.275 4.320 -0.049 0.000 0.206 170 K C 2.168 178.905 176.600 0.228 0.000 1.050 170 K CA 0.235 56.601 56.287 0.132 0.000 0.935 170 K CB -0.690 31.879 32.500 0.115 0.000 0.715 170 K HN 0.273 nan 8.250 nan 0.000 0.439 171 L N 0.485 121.775 121.223 0.112 0.000 2.042 171 L HA -0.177 4.134 4.340 -0.049 0.000 0.210 171 L C 2.329 179.143 176.870 -0.093 0.000 1.076 171 L CA 1.075 55.819 54.840 -0.161 0.000 0.749 171 L CB -0.110 41.855 42.059 -0.155 0.000 0.893 171 L HN 0.171 nan 8.230 nan 0.000 0.432 172 M N -0.766 118.832 119.600 -0.003 0.000 2.319 172 M HA -0.175 4.276 4.480 -0.049 0.000 0.265 172 M C 1.985 178.312 176.300 0.046 0.000 1.068 172 M CA 1.397 56.715 55.300 0.031 0.000 1.118 172 M CB -0.879 31.694 32.600 -0.046 0.000 1.395 172 M HN 0.285 nan 8.290 nan 0.000 0.435 173 E N -0.281 119.933 120.200 0.023 0.000 2.118 173 E HA -0.207 4.114 4.350 -0.049 0.000 0.195 173 E C 1.968 178.648 176.600 0.133 0.000 0.992 173 E CA 0.837 57.271 56.400 0.057 0.000 0.804 173 E CB 0.010 29.781 29.700 0.119 0.000 0.741 173 E HN 0.408 nan 8.360 nan 0.000 0.458 174 E N 0.233 120.547 120.200 0.189 0.000 2.047 174 E HA -0.165 4.155 4.350 -0.049 0.000 0.191 174 E C 1.863 178.553 176.600 0.150 0.000 0.987 174 E CA 0.800 57.321 56.400 0.201 0.000 0.799 174 E CB -0.285 29.608 29.700 0.322 0.000 0.752 174 E HN 0.291 nan 8.360 nan 0.000 0.449 175 Y N 1.494 121.829 120.300 0.058 0.000 2.069 175 Y HA -0.248 4.272 4.550 -0.050 0.000 0.278 175 Y C 2.428 178.390 175.900 0.103 0.000 1.175 175 Y CA 1.612 59.781 58.100 0.115 0.000 1.134 175 Y CB -0.518 37.994 38.460 0.087 0.000 0.965 175 Y HN 0.008 nan 8.280 nan 0.000 0.498 176 L N -0.705 120.615 121.223 0.162 0.000 2.089 176 L HA -0.330 3.980 4.340 -0.049 0.000 0.213 176 L C 2.574 179.487 176.870 0.072 0.000 1.079 176 L CA 1.667 56.574 54.840 0.112 0.000 0.758 176 L CB -0.474 41.650 42.059 0.107 0.000 0.891 176 L HN 0.225 nan 8.230 nan 0.000 0.433 177 R N -0.632 119.892 120.500 0.039 0.000 2.056 177 R HA -0.046 4.265 4.340 -0.049 0.000 0.227 177 R C 2.319 178.593 176.300 -0.043 0.000 1.149 177 R CA 0.736 56.848 56.100 0.020 0.000 0.937 177 R CB -0.268 30.046 30.300 0.023 0.000 0.835 177 R HN 0.210 nan 8.270 nan 0.000 0.430 178 R N 0.672 121.075 120.500 -0.161 0.000 2.211 178 R HA -0.081 4.229 4.340 -0.049 0.000 0.240 178 R C 0.206 176.120 176.300 -0.643 0.000 1.144 178 R CA 1.146 57.010 56.100 -0.395 0.000 0.992 178 R CB -0.542 29.446 30.300 -0.519 0.000 0.869 178 R HN 0.453 nan 8.270 nan 0.000 0.462 179 H N -0.405 118.543 119.070 -0.205 0.000 2.569 179 H HA 0.281 4.808 4.556 -0.049 0.000 0.247 179 H C 0.227 175.528 175.328 -0.044 0.000 1.346 179 H CA -0.523 55.403 56.048 -0.202 0.000 1.502 179 H CB 0.290 29.771 29.762 -0.467 0.000 1.512 179 H HN 0.157 nan 8.280 nan 0.000 0.502 180 N N 1.103 119.890 118.700 0.145 0.000 2.142 180 N HA -0.089 4.621 4.740 -0.049 0.000 0.186 180 N C 0.895 176.501 175.510 0.159 0.000 1.023 180 N CA 0.786 54.000 53.050 0.274 0.000 0.852 180 N CB 0.370 39.092 38.487 0.392 0.000 0.998 180 N HN 0.310 nan 8.380 nan 0.000 0.424 181 K N 0.272 120.712 120.400 0.066 0.000 2.387 181 K HA 0.124 4.414 4.320 -0.049 0.000 0.198 181 K C 0.471 177.068 176.600 -0.004 0.000 1.022 181 K CA 0.179 56.455 56.287 -0.019 0.000 1.128 181 K CB 0.761 33.237 32.500 -0.039 0.000 0.853 181 K HN 0.084 nan 8.250 nan 0.000 0.523 182 S N -0.488 115.226 115.700 0.024 0.000 2.941 182 S HA 0.256 4.697 4.470 -0.049 0.000 0.251 182 S C -0.331 174.271 174.600 0.003 0.000 1.029 182 S CA -0.723 57.475 58.200 -0.002 0.000 1.062 182 S CB 0.058 63.234 63.200 -0.039 0.000 0.977 182 S HN 0.233 nan 8.310 nan 0.000 0.552 183 C N 1.127 120.449 119.300 0.036 0.000 3.224 183 C HA 0.528 4.958 4.460 -0.049 0.000 0.433 183 C C -1.170 173.879 174.990 0.100 0.000 0.960 183 C CA -0.618 58.434 59.018 0.056 0.000 1.253 183 C CB 0.049 27.842 27.740 0.088 0.000 1.640 183 C HN 0.822 nan 8.230 nan 0.000 0.591 184 I N 5.108 125.738 120.570 0.101 0.000 2.646 184 I HA 0.798 4.938 4.170 -0.049 0.000 0.299 184 I C -0.092 176.136 176.117 0.184 0.000 1.036 184 I CA -0.146 61.239 61.300 0.143 0.000 1.074 184 I CB 1.498 39.553 38.000 0.091 0.000 1.258 184 I HN 0.828 nan 8.210 nan 0.000 0.430 185 C N 6.812 126.245 119.300 0.222 0.000 2.486 185 C HA 0.878 5.308 4.460 -0.049 0.000 0.348 185 C C -0.689 174.528 174.990 0.380 0.000 1.203 185 C CA -0.264 58.914 59.018 0.266 0.000 1.911 185 C CB 1.113 28.981 27.740 0.213 0.000 2.340 185 C HN 0.867 nan 8.230 nan 0.000 0.511 186 Y N 1.330 121.697 120.300 0.111 0.000 2.952 186 Y HA 0.709 5.230 4.550 -0.049 0.000 0.346 186 Y C 0.068 176.030 175.900 0.103 0.000 1.388 186 Y CA 0.039 58.204 58.100 0.108 0.000 1.097 186 Y CB 0.242 38.770 38.460 0.114 0.000 1.732 186 Y HN 1.744 nan 8.280 nan 0.000 0.431 187 G N 0.822 109.485 108.800 -0.228 0.000 2.516 187 G HA2 -0.170 3.760 3.960 -0.049 0.000 0.220 187 G HA3 -0.170 3.760 3.960 -0.049 0.000 0.220 187 G C 0.385 175.256 174.900 -0.047 0.000 1.165 187 G CA 0.132 45.058 45.100 -0.289 0.000 1.013 187 G HN 1.149 nan 8.290 nan 0.000 0.590 188 S N -0.866 114.821 115.700 -0.023 0.000 2.371 188 S HA 0.083 4.524 4.470 -0.049 0.000 0.219 188 S C 1.769 176.441 174.600 0.121 0.000 1.040 188 S CA 1.681 59.910 58.200 0.048 0.000 0.958 188 S CB -0.382 62.846 63.200 0.047 0.000 0.860 188 S HN 0.687 nan 8.310 nan 0.000 0.487 189 Y N 2.481 122.781 120.300 -0.000 0.000 2.298 189 Y HA -0.205 4.315 4.550 -0.050 0.000 0.287 189 Y C 2.635 178.549 175.900 0.022 0.000 1.164 189 Y CA 1.323 59.395 58.100 -0.047 0.000 1.229 189 Y CB -0.389 37.912 38.460 -0.266 0.000 0.977 189 Y HN 0.273 nan 8.280 nan 0.000 0.538 190 S N -0.141 115.609 115.700 0.083 0.000 2.345 190 S HA -0.169 4.271 4.470 -0.049 0.000 0.220 190 S C 1.950 176.516 174.600 -0.057 0.000 1.031 190 S CA 1.589 59.804 58.200 0.026 0.000 0.996 190 S CB -0.563 62.699 63.200 0.104 0.000 0.882 190 S HN 0.553 nan 8.310 nan 0.000 0.445 191 L N 0.404 121.624 121.223 -0.005 0.000 2.265 191 L HA -0.083 4.228 4.340 -0.049 0.000 0.215 191 L C 2.409 179.261 176.870 -0.031 0.000 1.117 191 L CA 1.511 56.348 54.840 -0.006 0.000 0.782 191 L CB -0.796 41.287 42.059 0.040 0.000 0.914 191 L HN 0.484 nan 8.230 nan 0.000 0.441 192 Y N 0.743 120.949 120.300 -0.157 0.000 2.274 192 Y HA -0.173 4.347 4.550 -0.050 0.000 0.290 192 Y C 2.164 177.927 175.900 -0.228 0.000 1.145 192 Y CA 1.206 59.202 58.100 -0.174 0.000 1.203 192 Y CB -0.013 38.313 38.460 -0.223 0.000 0.984 192 Y HN -0.005 nan 8.280 nan 0.000 0.533 193 L N 0.266 121.134 121.223 -0.591 0.000 2.552 193 L HA -0.098 4.212 4.340 -0.049 0.000 0.227 193 L C 1.575 178.250 176.870 -0.325 0.000 1.146 193 L CA 0.714 55.216 54.840 -0.563 0.000 0.858 193 L CB -0.680 41.151 42.059 -0.381 0.000 0.969 193 L HN 0.400 nan 8.230 nan 0.000 0.451 194 I N -0.481 119.956 120.570 -0.222 0.000 2.900 194 I HA 0.021 4.162 4.170 -0.049 0.000 0.251 194 I C 0.996 177.072 176.117 -0.069 0.000 1.102 194 I CA 0.508 61.763 61.300 -0.075 0.000 1.457 194 I CB -0.530 37.476 38.000 0.010 0.000 1.285 194 I HN 0.223 nan 8.210 nan 0.000 0.459 195 N N 2.781 121.441 118.700 -0.066 0.000 2.626 195 N HA 0.280 4.991 4.740 -0.049 0.000 0.242 195 N C -2.399 173.080 175.510 -0.051 0.000 1.005 195 N CA -1.937 51.094 53.050 -0.031 0.000 0.905 195 N CB 1.548 40.050 38.487 0.025 0.000 1.128 195 N HN -0.182 nan 8.380 nan 0.000 0.512 196 P HA -0.032 nan 4.420 nan 0.000 0.247 196 P C -0.245 177.141 177.300 0.142 0.000 1.215 196 P CA 0.796 63.853 63.100 -0.073 0.000 0.752 196 P CB 0.035 31.682 31.700 -0.089 0.000 0.927 197 N N -1.480 117.285 118.700 0.108 0.000 2.184 197 N HA 0.077 4.787 4.740 -0.049 0.000 0.206 197 N C 0.119 175.695 175.510 0.110 0.000 1.151 197 N CA -0.024 53.085 53.050 0.098 0.000 0.878 197 N CB 0.686 39.204 38.487 0.051 0.000 1.014 197 N HN 0.120 nan 8.380 nan 0.000 0.512 198 I N 2.900 123.567 120.570 0.162 0.000 2.260 198 I HA 0.109 4.249 4.170 -0.049 0.000 0.297 198 I C 0.511 176.736 176.117 0.180 0.000 1.143 198 I CA -0.223 61.163 61.300 0.144 0.000 1.271 198 I CB -0.502 37.579 38.000 0.135 0.000 1.461 198 I HN -0.232 nan 8.210 nan 0.000 0.530 199 R N 5.956 126.498 120.500 0.071 0.000 2.537 199 R HA 0.021 4.331 4.340 -0.049 0.000 0.281 199 R C -0.678 175.636 176.300 0.022 0.000 0.988 199 R CA 0.489 56.578 56.100 -0.019 0.000 1.077 199 R CB 0.033 30.296 30.300 -0.061 0.000 0.932 199 R HN 0.465 nan 8.270 nan 0.000 0.409 200 Y N -1.537 118.701 120.300 -0.102 0.000 2.425 200 Y HA 0.650 5.171 4.550 -0.049 0.000 0.344 200 Y C 0.347 176.197 175.900 -0.082 0.000 0.969 200 Y CA -1.541 56.522 58.100 -0.062 0.000 1.052 200 Y CB 1.903 40.378 38.460 0.025 0.000 1.215 200 Y HN 0.546 nan 8.280 nan 0.000 0.451 201 G N 2.978 111.811 108.800 0.056 0.000 4.867 201 G HA2 0.480 4.410 3.960 -0.049 0.000 0.258 201 G HA3 0.480 4.410 3.960 -0.049 0.000 0.258 201 G C -1.560 173.336 174.900 -0.006 0.000 0.999 201 G CA -0.045 45.033 45.100 -0.037 0.000 0.797 201 G HN 0.945 nan 8.290 nan 0.000 0.505 202 D N -0.444 120.005 120.400 0.080 0.000 2.898 202 D HA 0.061 4.672 4.640 -0.049 0.000 0.254 202 D C -1.301 174.969 176.300 -0.050 0.000 1.107 202 D CA -0.514 53.470 54.000 -0.027 0.000 0.729 202 D CB 0.339 41.078 40.800 -0.101 0.000 1.734 202 D HN 0.043 nan 8.370 nan 0.000 0.452 203 I N 1.072 121.563 120.570 -0.132 0.000 2.411 203 I HA 0.214 4.354 4.170 -0.049 0.000 0.284 203 I C -0.654 175.368 176.117 -0.159 0.000 1.012 203 I CA -0.694 60.468 61.300 -0.229 0.000 1.119 203 I CB 1.441 39.196 38.000 -0.408 0.000 1.261 203 I HN 0.167 nan 8.210 nan 0.000 0.448 204 D N 8.417 128.687 120.400 -0.216 0.000 2.225 204 D HA 0.574 5.184 4.640 -0.049 0.000 0.248 204 D C -0.192 176.046 176.300 -0.103 0.000 1.096 204 D CA 0.057 53.886 54.000 -0.285 0.000 0.863 204 D CB 2.327 42.691 40.800 -0.726 0.000 1.156 204 D HN 0.436 nan 8.370 nan 0.000 0.450 205 I N -2.144 118.479 120.570 0.088 0.000 3.191 205 I HA 0.544 4.684 4.170 -0.049 0.000 0.313 205 I C -1.468 174.794 176.117 0.241 0.000 1.193 205 I CA -1.163 60.257 61.300 0.199 0.000 0.968 205 I CB 2.042 40.066 38.000 0.040 0.000 1.262 205 I HN 0.059 nan 8.210 nan 0.000 0.456 206 L N 2.185 123.521 121.223 0.189 0.000 2.365 206 L HA 0.653 4.964 4.340 -0.049 0.000 0.273 206 L C -0.951 175.965 176.870 0.077 0.000 1.000 206 L CA -0.503 54.428 54.840 0.151 0.000 0.819 206 L CB 1.922 44.042 42.059 0.102 0.000 1.284 206 L HN 0.676 nan 8.230 nan 0.000 0.418 207 Q N 0.210 120.052 119.800 0.069 0.000 2.340 207 Q HA 0.261 4.571 4.340 -0.049 0.000 0.276 207 Q C -0.252 175.774 176.000 0.043 0.000 1.048 207 Q CA -0.693 55.126 55.803 0.027 0.000 0.832 207 Q CB 2.529 31.250 28.738 -0.029 0.000 1.373 207 Q HN 0.712 nan 8.270 nan 0.000 0.409 208 T N -1.317 113.252 114.554 0.024 0.000 3.393 208 T HA 0.100 4.420 4.350 -0.049 0.000 0.248 208 T C 0.384 175.101 174.700 0.029 0.000 0.992 208 T CA 0.266 62.378 62.100 0.020 0.000 0.929 208 T CB -0.505 68.365 68.868 0.003 0.000 1.065 208 T HN 0.753 nan 8.240 nan 0.000 0.597 209 N N -0.796 117.935 118.700 0.053 0.000 1.961 209 N HA -0.103 4.608 4.740 -0.049 0.000 0.219 209 N C 0.829 176.417 175.510 0.130 0.000 1.432 209 N CA 0.503 53.597 53.050 0.072 0.000 0.747 209 N CB -0.771 37.755 38.487 0.066 0.000 1.121 209 N HN 0.351 nan 8.380 nan 0.000 0.575 210 S N 0.008 115.795 115.700 0.145 0.000 2.547 210 S HA -0.178 4.263 4.470 -0.049 0.000 0.255 210 S C 1.603 176.329 174.600 0.210 0.000 0.977 210 S CA 0.941 59.286 58.200 0.241 0.000 0.960 210 S CB -0.261 63.069 63.200 0.216 0.000 0.746 210 S HN 0.473 nan 8.310 nan 0.000 0.532 211 R N 0.510 121.084 120.500 0.124 0.000 2.128 211 R HA 0.054 4.364 4.340 -0.049 0.000 0.211 211 R C 2.031 178.376 176.300 0.074 0.000 1.067 211 R CA 1.208 57.350 56.100 0.070 0.000 1.010 211 R CB -0.481 29.828 30.300 0.014 0.000 0.922 211 R HN 0.420 nan 8.270 nan 0.000 0.457 212 T N 1.150 115.762 114.554 0.097 0.000 2.777 212 T HA -0.120 4.200 4.350 -0.049 0.000 0.266 212 T C 1.237 176.009 174.700 0.121 0.000 1.040 212 T CA 1.359 63.520 62.100 0.101 0.000 1.141 212 T CB -0.327 68.605 68.868 0.105 0.000 0.868 212 T HN 0.190 nan 8.240 nan 0.000 0.444 213 F N 2.212 122.174 119.950 0.021 0.000 2.000 213 F HA -0.121 4.375 4.527 -0.051 0.000 0.296 213 F C 2.020 177.795 175.800 -0.042 0.000 1.159 213 F CA 1.338 59.322 58.000 -0.027 0.000 1.183 213 F CB -0.918 38.045 39.000 -0.063 0.000 0.959 213 F HN 0.018 nan 8.300 nan 0.000 0.490 214 L N 0.096 121.107 121.223 -0.354 0.000 2.089 214 L HA -0.307 4.003 4.340 -0.049 0.000 0.213 214 L C 2.565 179.241 176.870 -0.322 0.000 1.079 214 L CA 1.716 56.287 54.840 -0.448 0.000 0.758 214 L CB -0.833 41.159 42.059 -0.112 0.000 0.891 214 L HN 0.350 nan 8.230 nan 0.000 0.433 215 I N -0.254 120.225 120.570 -0.152 0.000 2.058 215 I HA -0.335 3.805 4.170 -0.049 0.000 0.235 215 I C 2.268 178.366 176.117 -0.031 0.000 1.053 215 I CA 1.553 62.812 61.300 -0.068 0.000 1.313 215 I CB -0.574 37.462 38.000 0.061 0.000 1.039 215 I HN 0.295 nan 8.210 nan 0.000 0.396 216 D N 0.847 121.265 120.400 0.030 0.000 2.157 216 D HA -0.245 4.365 4.640 -0.049 0.000 0.191 216 D C 1.997 178.282 176.300 -0.024 0.000 1.004 216 D CA 1.479 55.546 54.000 0.111 0.000 0.854 216 D CB -0.498 40.424 40.800 0.202 0.000 0.936 216 D HN 0.226 nan 8.370 nan 0.000 0.446 217 L N 0.490 121.553 121.223 -0.267 0.000 2.201 217 L HA -0.011 4.299 4.340 -0.049 0.000 0.212 217 L C 2.046 178.771 176.870 -0.242 0.000 1.105 217 L CA 1.461 56.125 54.840 -0.294 0.000 0.775 217 L CB -0.392 41.344 42.059 -0.537 0.000 0.913 217 L HN -0.035 nan 8.230 nan 0.000 0.440 218 A N -1.578 121.078 122.820 -0.274 0.000 2.016 218 A HA -0.068 4.222 4.320 -0.049 0.000 0.217 218 A C 2.060 179.386 177.584 -0.431 0.000 1.162 218 A CA 1.072 52.917 52.037 -0.319 0.000 0.662 218 A CB -0.848 17.944 19.000 -0.348 0.000 0.812 218 A HN 0.472 nan 8.150 nan 0.000 0.450 219 F N -1.150 118.540 119.950 -0.434 0.000 2.456 219 F HA 0.003 4.500 4.527 -0.050 0.000 0.298 219 F C 1.912 177.206 175.800 -0.843 0.000 1.104 219 F CA 0.538 58.092 58.000 -0.742 0.000 1.435 219 F CB 0.198 38.820 39.000 -0.630 0.000 1.078 219 F HN 0.275 nan 8.300 nan 0.000 0.546 220 L N 0.397 121.446 121.223 -0.290 0.000 2.034 220 L HA -0.062 4.249 4.340 -0.049 0.000 0.203 220 L C 2.002 178.686 176.870 -0.311 0.000 1.074 220 L CA 1.712 56.394 54.840 -0.263 0.000 0.748 220 L CB -0.777 41.188 42.059 -0.156 0.000 0.905 220 L HN 0.047 nan 8.230 nan 0.000 0.439 221 I N -0.335 120.090 120.570 -0.243 0.000 2.623 221 I HA -0.319 3.821 4.170 -0.049 0.000 0.261 221 I C 2.320 178.346 176.117 -0.151 0.000 1.204 221 I CA 1.196 62.403 61.300 -0.154 0.000 1.444 221 I CB -0.329 37.628 38.000 -0.072 0.000 1.094 221 I HN 0.390 nan 8.210 nan 0.000 0.451 222 K N 1.362 121.621 120.400 -0.234 0.000 2.065 222 K HA -0.034 4.257 4.320 -0.049 0.000 0.211 222 K C 2.115 178.731 176.600 0.026 0.000 1.025 222 K CA 0.798 56.987 56.287 -0.163 0.000 0.948 222 K CB -0.347 31.965 32.500 -0.313 0.000 0.798 222 K HN 0.027 nan 8.250 nan 0.000 0.450 223 F N 1.402 121.351 119.950 -0.001 0.000 2.106 223 F HA -0.346 4.152 4.527 -0.049 0.000 0.299 223 F C 2.275 178.056 175.800 -0.031 0.000 1.082 223 F CA 0.894 58.903 58.000 0.016 0.000 1.244 223 F CB -0.326 38.698 39.000 0.040 0.000 0.997 223 F HN 0.145 nan 8.300 nan 0.000 0.486 224 I N -0.577 120.042 120.570 0.082 0.000 2.130 224 I HA -0.224 3.916 4.170 -0.049 0.000 0.234 224 I C 2.418 178.553 176.117 0.028 0.000 1.067 224 I CA 1.590 62.879 61.300 -0.019 0.000 1.339 224 I CB -0.727 37.110 38.000 -0.272 0.000 1.073 224 I HN 0.059 nan 8.210 nan 0.000 0.405 225 T N -0.244 114.321 114.554 0.017 0.000 2.668 225 T HA -0.021 4.299 4.350 -0.049 0.000 0.262 225 T C 1.335 176.066 174.700 0.051 0.000 1.045 225 T CA 1.805 63.939 62.100 0.056 0.000 1.152 225 T CB -0.351 68.551 68.868 0.057 0.000 0.864 225 T HN 0.699 nan 8.240 nan 0.000 0.419 226 G N 1.398 110.224 108.800 0.043 0.000 2.159 226 G HA2 -0.172 3.759 3.960 -0.049 0.000 0.170 226 G HA3 -0.172 3.759 3.960 -0.049 0.000 0.170 226 G C -0.037 174.876 174.900 0.022 0.000 1.007 226 G CA -0.245 44.886 45.100 0.052 0.000 0.672 226 G HN 0.518 nan 8.290 nan 0.000 0.507 227 N N 0.790 119.490 118.700 0.000 0.000 2.514 227 N HA 0.204 4.914 4.740 -0.049 0.000 0.277 227 N C -0.602 174.875 175.510 -0.055 0.000 1.126 227 N CA -0.298 52.741 53.050 -0.019 0.000 0.978 227 N CB 0.368 38.846 38.487 -0.014 0.000 1.106 227 N HN 0.090 nan 8.380 nan 0.000 0.461 228 N N 4.400 123.066 118.700 -0.057 0.000 2.868 228 N HA 0.109 4.819 4.740 -0.049 0.000 0.252 228 N C 0.127 175.573 175.510 -0.108 0.000 1.130 228 N CA -0.353 52.645 53.050 -0.087 0.000 1.026 228 N CB 0.232 38.681 38.487 -0.063 0.000 1.335 228 N HN 0.515 nan 8.380 nan 0.000 0.516 229 I N -0.458 120.029 120.570 -0.138 0.000 2.779 229 I HA 0.343 4.483 4.170 -0.049 0.000 0.285 229 I C -0.001 176.024 176.117 -0.154 0.000 1.134 229 I CA -0.060 61.157 61.300 -0.138 0.000 1.398 229 I CB 0.373 38.283 38.000 -0.149 0.000 1.404 229 I HN 0.045 nan 8.210 nan 0.000 0.587 230 I N 5.648 126.134 120.570 -0.140 0.000 2.418 230 I HA 0.353 4.493 4.170 -0.049 0.000 0.287 230 I C -0.217 175.825 176.117 -0.124 0.000 1.008 230 I CA -0.862 60.352 61.300 -0.144 0.000 1.104 230 I CB 1.519 39.409 38.000 -0.183 0.000 1.264 230 I HN 0.571 nan 8.210 nan 0.000 0.438 231 L N 5.172 126.343 121.223 -0.087 0.000 2.268 231 L HA 0.323 4.634 4.340 -0.049 0.000 0.289 231 L C 0.241 177.114 176.870 0.005 0.000 1.064 231 L CA 0.132 54.939 54.840 -0.056 0.000 0.824 231 L CB 0.851 42.889 42.059 -0.034 0.000 1.202 231 L HN 0.642 nan 8.230 nan 0.000 0.433 232 S N 4.769 120.440 115.700 -0.048 0.000 2.537 232 S HA 0.433 4.873 4.470 -0.049 0.000 0.301 232 S C -0.641 173.934 174.600 -0.042 0.000 1.092 232 S CA -0.728 57.468 58.200 -0.007 0.000 1.048 232 S CB 1.377 64.523 63.200 -0.090 0.000 1.053 232 S HN 0.606 nan 8.310 nan 0.000 0.501 233 K N 4.893 125.344 120.400 0.085 0.000 2.394 233 K HA 0.445 4.735 4.320 -0.049 0.000 0.260 233 K C -1.030 175.634 176.600 0.107 0.000 0.967 233 K CA -0.516 55.813 56.287 0.070 0.000 0.855 233 K CB 0.562 33.252 32.500 0.315 0.000 1.101 233 K HN 0.641 nan 8.250 nan 0.000 0.433 234 I N 8.088 128.650 120.570 -0.013 0.000 2.379 234 I HA 0.093 4.234 4.170 -0.049 0.000 0.290 234 I C -1.141 175.037 176.117 0.102 0.000 1.063 234 I CA -1.966 59.405 61.300 0.119 0.000 1.351 234 I CB 1.229 39.246 38.000 0.029 0.000 1.410 234 I HN 0.597 nan 8.210 nan 0.000 0.505 235 P HA -0.223 nan 4.420 nan 0.000 0.214 235 P C 1.155 178.520 177.300 0.109 0.000 1.163 235 P CA 1.748 64.893 63.100 0.076 0.000 0.883 235 P CB -0.163 31.533 31.700 -0.008 0.000 0.788 236 Y N -1.367 118.980 120.300 0.079 0.000 2.542 236 Y HA 0.375 4.893 4.550 -0.053 0.000 0.326 236 Y C 0.358 176.324 175.900 0.110 0.000 1.218 236 Y CA -0.563 57.583 58.100 0.076 0.000 1.277 236 Y CB -0.654 37.846 38.460 0.068 0.000 1.064 236 Y HN -0.219 nan 8.280 nan 0.000 0.499 237 L N 2.305 123.514 121.223 -0.024 0.000 2.376 237 L HA 0.390 4.700 4.340 -0.049 0.000 0.275 237 L C -0.377 176.507 176.870 0.023 0.000 0.987 237 L CA -1.058 53.788 54.840 0.010 0.000 0.828 237 L CB 1.688 43.846 42.059 0.165 0.000 1.249 237 L HN 0.201 nan 8.230 nan 0.000 0.409 238 R N 4.905 125.350 120.500 -0.091 0.000 2.457 238 R HA 0.079 4.389 4.340 -0.049 0.000 0.335 238 R C -0.049 176.183 176.300 -0.114 0.000 1.003 238 R CA 0.502 56.537 56.100 -0.109 0.000 1.003 238 R CB -0.550 29.660 30.300 -0.150 0.000 0.950 238 R HN 0.602 nan 8.270 nan 0.000 0.428 239 N N 3.200 121.900 118.700 0.000 0.000 2.648 239 N HA -0.296 4.414 4.740 -0.049 0.000 0.265 239 N C -1.681 173.979 175.510 0.251 0.000 1.100 239 N CA 0.888 53.975 53.050 0.061 0.000 0.715 239 N CB -1.248 37.245 38.487 0.011 0.000 0.881 239 N HN 0.546 nan 8.380 nan 0.000 0.548 240 Y N 0.804 121.179 120.300 0.125 0.000 2.406 240 Y HA 0.681 5.199 4.550 -0.052 0.000 0.340 240 Y C -0.865 175.124 175.900 0.149 0.000 0.975 240 Y CA -1.065 57.184 58.100 0.249 0.000 1.056 240 Y CB 1.305 39.984 38.460 0.364 0.000 1.210 240 Y HN 0.217 nan 8.280 nan 0.000 0.448 241 M N 6.943 126.502 119.600 -0.067 0.000 2.326 241 M HA 0.581 5.031 4.480 -0.049 0.000 0.292 241 M C -1.817 174.303 176.300 -0.299 0.000 1.081 241 M CA -1.060 54.106 55.300 -0.223 0.000 0.919 241 M CB 2.432 35.032 32.600 -0.001 0.000 1.634 241 M HN 0.507 nan 8.290 nan 0.000 0.451 242 V N 4.875 124.562 119.914 -0.377 0.000 2.925 242 V HA 0.672 4.762 4.120 -0.049 0.000 0.311 242 V C -1.279 174.698 176.094 -0.194 0.000 1.104 242 V CA -0.633 61.501 62.300 -0.276 0.000 0.954 242 V CB 2.525 34.097 31.823 -0.417 0.000 1.022 242 V HN 0.801 nan 8.190 nan 0.000 0.427 243 I N 4.892 125.380 120.570 -0.137 0.000 2.498 243 I HA 0.620 4.761 4.170 -0.049 0.000 0.301 243 I C -0.052 176.009 176.117 -0.092 0.000 0.984 243 I CA -0.680 60.551 61.300 -0.116 0.000 1.204 243 I CB 1.518 39.451 38.000 -0.112 0.000 1.362 243 I HN 0.506 nan 8.210 nan 0.000 0.471 244 K N 2.159 122.504 120.400 -0.092 0.000 2.466 244 K HA 0.416 4.706 4.320 -0.049 0.000 0.260 244 K C -1.497 175.065 176.600 -0.062 0.000 1.011 244 K CA -0.964 55.288 56.287 -0.058 0.000 0.871 244 K CB 1.877 34.331 32.500 -0.076 0.000 1.404 244 K HN 0.705 nan 8.250 nan 0.000 0.450 245 D N -0.518 119.858 120.400 -0.040 0.000 2.432 245 D HA 0.068 4.679 4.640 -0.049 0.000 0.258 245 D C 0.557 176.822 176.300 -0.057 0.000 1.146 245 D CA -0.396 53.577 54.000 -0.044 0.000 1.015 245 D CB 0.509 41.296 40.800 -0.021 0.000 1.107 245 D HN 0.527 nan 8.370 nan 0.000 0.529 246 E N -0.314 119.854 120.200 -0.053 0.000 2.147 246 E HA -0.260 4.061 4.350 -0.049 0.000 0.199 246 E C 0.670 177.239 176.600 -0.053 0.000 1.005 246 E CA 1.341 57.707 56.400 -0.055 0.000 0.810 246 E CB -0.504 29.172 29.700 -0.040 0.000 0.736 246 E HN 0.497 nan 8.360 nan 0.000 0.460 247 N N 0.985 119.661 118.700 -0.040 0.000 2.362 247 N HA -0.050 4.661 4.740 -0.049 0.000 0.211 247 N C -0.397 175.090 175.510 -0.038 0.000 1.170 247 N CA -0.149 52.880 53.050 -0.035 0.000 0.828 247 N CB 0.340 38.813 38.487 -0.023 0.000 1.034 247 N HN 0.053 nan 8.380 nan 0.000 0.475 248 D N 0.843 121.212 120.400 -0.051 0.000 2.981 248 D HA -0.149 4.462 4.640 -0.049 0.000 0.223 248 D C -0.984 175.302 176.300 -0.024 0.000 1.151 248 D CA 0.697 54.664 54.000 -0.054 0.000 0.827 248 D CB -1.157 39.608 40.800 -0.057 0.000 1.101 248 D HN 0.360 nan 8.370 nan 0.000 0.426 249 N N 0.647 119.341 118.700 -0.009 0.000 2.421 249 N HA 0.076 4.786 4.740 -0.049 0.000 0.285 249 N C -0.032 175.520 175.510 0.070 0.000 1.027 249 N CA -0.296 52.768 53.050 0.024 0.000 0.918 249 N CB 0.918 39.411 38.487 0.011 0.000 1.152 249 N HN 0.351 nan 8.380 nan 0.000 0.485 250 H N 2.706 121.759 119.070 -0.028 0.000 3.107 250 H HA 0.029 4.556 4.556 -0.048 0.000 0.301 250 H C 0.641 175.956 175.328 -0.022 0.000 0.981 250 H CA -0.115 55.919 56.048 -0.023 0.000 1.443 250 H CB 0.647 30.404 29.762 -0.008 0.000 1.479 250 H HN 0.547 nan 8.280 nan 0.000 0.564 251 I N 4.540 125.304 120.570 0.323 0.000 3.025 251 I HA 0.070 4.211 4.170 -0.049 0.000 0.236 251 I C -0.008 176.259 176.117 0.251 0.000 1.063 251 I CA 0.123 61.524 61.300 0.168 0.000 1.476 251 I CB 0.361 38.405 38.000 0.073 0.000 1.331 251 I HN 0.454 nan 8.210 nan 0.000 0.457 252 I N 0.517 121.247 120.570 0.266 0.000 2.827 252 I HA 0.263 4.403 4.170 -0.049 0.000 0.298 252 I C -1.741 174.465 176.117 0.147 0.000 1.235 252 I CA -0.707 60.742 61.300 0.249 0.000 1.021 252 I CB 1.650 39.731 38.000 0.135 0.000 1.259 252 I HN 0.265 nan 8.210 nan 0.000 0.427 253 D N 4.128 124.635 120.400 0.179 0.000 2.650 253 D HA 0.847 5.457 4.640 -0.049 0.000 0.255 253 D C -1.016 175.388 176.300 0.173 0.000 1.135 253 D CA -0.690 53.381 54.000 0.118 0.000 1.099 253 D CB 1.551 42.450 40.800 0.165 0.000 1.273 253 D HN 0.451 nan 8.370 nan 0.000 0.628 254 S N -1.673 114.170 115.700 0.239 0.000 2.580 254 S HA 0.439 4.879 4.470 -0.049 0.000 0.281 254 S C -2.074 172.726 174.600 0.333 0.000 1.129 254 S CA -0.881 57.442 58.200 0.204 0.000 0.862 254 S CB 0.165 63.517 63.200 0.253 0.000 1.090 254 S HN 0.412 nan 8.310 nan 0.000 0.451 255 F N 2.560 122.629 119.950 0.197 0.000 2.480 255 F HA 0.478 4.979 4.527 -0.044 0.000 0.329 255 F C 0.600 176.459 175.800 0.098 0.000 1.091 255 F CA -0.952 57.130 58.000 0.136 0.000 0.972 255 F CB 1.948 40.981 39.000 0.055 0.000 1.150 255 F HN 0.647 nan 8.300 nan 0.000 0.467 256 N N 3.584 122.444 118.700 0.267 0.000 2.417 256 N HA 0.690 5.400 4.740 -0.049 0.000 0.300 256 N C -1.468 174.081 175.510 0.064 0.000 1.102 256 N CA -0.647 52.484 53.050 0.136 0.000 0.886 256 N CB 1.791 40.338 38.487 0.100 0.000 1.203 256 N HN 0.556 nan 8.380 nan 0.000 0.496 257 I N -1.285 119.310 120.570 0.042 0.000 2.802 257 I HA 0.510 4.650 4.170 -0.049 0.000 0.298 257 I C -0.518 175.598 176.117 -0.002 0.000 1.176 257 I CA -1.100 60.208 61.300 0.013 0.000 1.025 257 I CB 2.083 40.093 38.000 0.016 0.000 1.243 257 I HN 0.406 nan 8.210 nan 0.000 0.424 258 R N 2.141 122.631 120.500 -0.018 0.000 2.827 258 R HA 0.029 4.339 4.340 -0.049 0.000 0.269 258 R C 0.852 177.136 176.300 -0.027 0.000 1.048 258 R CA -0.190 55.893 56.100 -0.029 0.000 1.173 258 R CB 0.318 30.590 30.300 -0.047 0.000 1.070 258 R HN 0.696 nan 8.270 nan 0.000 0.498 259 Q N 1.397 121.179 119.800 -0.030 0.000 2.084 259 Q HA -0.208 4.102 4.340 -0.049 0.000 0.202 259 Q C 0.921 176.897 176.000 -0.040 0.000 0.978 259 Q CA 1.821 57.604 55.803 -0.033 0.000 0.844 259 Q CB -0.198 28.521 28.738 -0.031 0.000 0.898 259 Q HN 0.567 nan 8.270 nan 0.000 0.426 260 D N -0.858 119.515 120.400 -0.046 0.000 2.321 260 D HA -0.226 4.384 4.640 -0.049 0.000 0.194 260 D C 1.613 177.887 176.300 -0.044 0.000 1.013 260 D CA 2.590 56.558 54.000 -0.054 0.000 0.863 260 D CB -0.282 40.473 40.800 -0.075 0.000 1.011 260 D HN 0.352 nan 8.370 nan 0.000 0.457 261 T N 1.067 115.599 114.554 -0.037 0.000 2.699 261 T HA -0.237 4.083 4.350 -0.049 0.000 0.268 261 T C 1.805 176.501 174.700 -0.008 0.000 1.036 261 T CA 1.653 63.757 62.100 0.008 0.000 1.147 261 T CB -0.315 68.568 68.868 0.024 0.000 0.862 261 T HN 0.085 nan 8.240 nan 0.000 0.446 262 M N 1.739 121.322 119.600 -0.029 0.000 2.426 262 M HA -0.096 4.355 4.480 -0.049 0.000 0.261 262 M C 1.356 177.608 176.300 -0.080 0.000 1.068 262 M CA 1.200 56.470 55.300 -0.050 0.000 1.066 262 M CB -0.646 31.925 32.600 -0.048 0.000 1.399 262 M HN 0.099 nan 8.290 nan 0.000 0.449 263 N N -0.458 118.200 118.700 -0.069 0.000 2.240 263 N HA 0.002 4.712 4.740 -0.049 0.000 0.187 263 N C 1.680 177.138 175.510 -0.086 0.000 1.042 263 N CA 1.840 54.840 53.050 -0.084 0.000 0.861 263 N CB -0.926 37.521 38.487 -0.067 0.000 1.026 263 N HN 0.435 nan 8.380 nan 0.000 0.441 264 V N 0.231 120.116 119.914 -0.049 0.000 2.944 264 V HA -0.032 4.059 4.120 -0.049 0.000 0.265 264 V C 0.909 176.908 176.094 -0.159 0.000 1.125 264 V CA 0.621 62.888 62.300 -0.056 0.000 1.145 264 V CB -1.271 30.599 31.823 0.079 0.000 0.725 264 V HN -0.082 nan 8.190 nan 0.000 0.510 265 V N 4.345 124.158 119.914 -0.168 0.000 2.421 265 V HA 0.204 4.294 4.120 -0.049 0.000 0.271 265 V C -1.633 174.285 176.094 -0.294 0.000 1.031 265 V CA -1.366 60.756 62.300 -0.297 0.000 1.032 265 V CB 0.123 31.821 31.823 -0.208 0.000 1.009 265 V HN 0.456 nan 8.190 nan 0.000 0.477 266 P HA 0.087 nan 4.420 nan 0.000 0.260 266 P C -0.560 176.666 177.300 -0.124 0.000 1.185 266 P CA 0.123 63.070 63.100 -0.255 0.000 0.763 266 P CB 0.336 31.840 31.700 -0.326 0.000 0.776 267 K N 3.312 123.705 120.400 -0.013 0.000 2.281 267 K HA 0.726 5.017 4.320 -0.049 0.000 0.242 267 K C -0.749 175.992 176.600 0.235 0.000 0.971 267 K CA -1.169 55.191 56.287 0.123 0.000 0.834 267 K CB 1.650 34.224 32.500 0.124 0.000 1.181 267 K HN 0.150 nan 8.250 nan 0.000 0.435 268 I N 2.030 122.775 120.570 0.291 0.000 2.533 268 I HA 0.319 4.459 4.170 -0.049 0.000 0.290 268 I C -1.203 175.043 176.117 0.214 0.000 1.056 268 I CA -0.873 60.570 61.300 0.239 0.000 1.057 268 I CB 1.544 39.632 38.000 0.146 0.000 1.240 268 I HN 0.678 nan 8.210 nan 0.000 0.423 269 F N 6.514 126.415 119.950 -0.080 0.000 2.404 269 F HA 0.567 5.064 4.527 -0.050 0.000 0.345 269 F C 0.175 175.863 175.800 -0.187 0.000 1.110 269 F CA 0.029 57.812 58.000 -0.363 0.000 1.130 269 F CB 0.829 39.527 39.000 -0.503 0.000 1.129 269 F HN 0.334 nan 8.300 nan 0.000 0.500 270 I N 1.473 121.605 120.570 -0.730 0.000 3.621 270 I HA 0.136 4.276 4.170 -0.049 0.000 0.208 270 I C -0.122 175.627 176.117 -0.614 0.000 0.501 270 I CA -0.762 60.252 61.300 -0.477 0.000 3.078 270 I CB 0.208 38.040 38.000 -0.281 0.000 1.484 270 I HN 0.155 nan 8.210 nan 0.000 0.533 271 D N 3.102 123.257 120.400 -0.408 0.000 2.736 271 D HA 0.051 4.661 4.640 -0.049 0.000 0.228 271 D C -0.144 175.934 176.300 -0.370 0.000 1.077 271 D CA 0.452 54.274 54.000 -0.298 0.000 1.096 271 D CB -0.972 39.732 40.800 -0.159 0.000 1.138 271 D HN 0.308 nan 8.370 nan 0.000 0.461 272 N N -0.178 118.115 118.700 -0.678 0.000 2.778 272 N HA -0.213 4.498 4.740 -0.049 0.000 0.249 272 N C 0.096 175.313 175.510 -0.489 0.000 1.069 272 N CA 0.793 53.523 53.050 -0.534 0.000 0.831 272 N CB -1.453 36.993 38.487 -0.068 0.000 1.142 272 N HN 0.564 nan 8.380 nan 0.000 0.573 273 I N -3.301 116.870 120.570 -0.666 0.000 2.545 273 I HA 0.478 4.619 4.170 -0.049 0.000 0.292 273 I C -0.480 175.478 176.117 -0.266 0.000 1.040 273 I CA -1.111 60.044 61.300 -0.241 0.000 1.068 273 I CB 1.192 39.163 38.000 -0.048 0.000 1.251 273 I HN -0.194 nan 8.210 nan 0.000 0.424 274 Y N 6.432 126.781 120.300 0.082 0.000 2.359 274 Y HA 0.534 5.055 4.550 -0.048 0.000 0.334 274 Y C 0.481 176.433 175.900 0.088 0.000 1.058 274 Y CA -0.337 57.847 58.100 0.141 0.000 1.244 274 Y CB 1.186 39.764 38.460 0.197 0.000 1.187 274 Y HN 0.534 nan 8.280 nan 0.000 0.510 275 I N -0.221 120.475 120.570 0.210 0.000 2.530 275 I HA 0.524 4.665 4.170 -0.049 0.000 0.297 275 I C -0.719 175.495 176.117 0.161 0.000 1.011 275 I CA -1.343 60.056 61.300 0.164 0.000 1.107 275 I CB 1.619 39.669 38.000 0.083 0.000 1.285 275 I HN 0.157 nan 8.210 nan 0.000 0.436 276 V N 5.290 125.306 119.914 0.170 0.000 2.450 276 V HA -0.118 3.972 4.120 -0.049 0.000 0.264 276 V C 0.805 176.969 176.094 0.117 0.000 0.996 276 V CA 0.613 62.995 62.300 0.136 0.000 1.138 276 V CB -0.939 30.990 31.823 0.178 0.000 1.051 276 V HN 0.943 nan 8.190 nan 0.000 0.470 277 D N 8.184 128.633 120.400 0.082 0.000 4.262 277 D HA -0.137 4.474 4.640 -0.049 0.000 0.186 277 D C -1.413 174.880 176.300 -0.011 0.000 1.090 277 D CA -0.482 53.544 54.000 0.043 0.000 0.711 277 D CB 1.070 41.926 40.800 0.093 0.000 1.194 277 D HN 0.298 nan 8.370 nan 0.000 0.627 278 P HA -0.114 nan 4.420 nan 0.000 0.222 278 P C 1.133 178.358 177.300 -0.126 0.000 1.142 278 P CA 1.096 63.988 63.100 -0.346 0.000 0.788 278 P CB 0.194 31.346 31.700 -0.914 0.000 0.767 279 T N -1.521 113.041 114.554 0.014 0.000 2.812 279 T HA -0.105 4.216 4.350 -0.049 0.000 0.264 279 T C 1.391 176.213 174.700 0.204 0.000 1.042 279 T CA 0.844 63.081 62.100 0.228 0.000 1.140 279 T CB -0.902 68.197 68.868 0.384 0.000 0.870 279 T HN 0.038 nan 8.240 nan 0.000 0.445 280 F N 2.023 121.997 119.950 0.041 0.000 2.113 280 F HA -0.061 4.436 4.527 -0.051 0.000 0.297 280 F C 2.592 178.412 175.800 0.034 0.000 1.103 280 F CA 1.254 59.257 58.000 0.006 0.000 1.248 280 F CB -0.490 38.483 39.000 -0.045 0.000 0.999 280 F HN 0.083 nan 8.300 nan 0.000 0.475 281 Q N -0.349 119.523 119.800 0.120 0.000 2.112 281 Q HA -0.255 4.055 4.340 -0.049 0.000 0.206 281 Q C 2.158 178.176 176.000 0.031 0.000 0.987 281 Q CA 1.919 57.767 55.803 0.075 0.000 0.858 281 Q CB -0.630 28.190 28.738 0.136 0.000 0.905 281 Q HN 0.437 nan 8.270 nan 0.000 0.420 282 L N 0.482 121.740 121.223 0.058 0.000 2.109 282 L HA -0.109 4.201 4.340 -0.049 0.000 0.207 282 L C 2.024 178.932 176.870 0.065 0.000 1.086 282 L CA 1.265 56.165 54.840 0.099 0.000 0.760 282 L CB -0.619 41.529 42.059 0.148 0.000 0.910 282 L HN 0.178 nan 8.230 nan 0.000 0.437 283 L N 0.217 121.435 121.223 -0.009 0.000 2.046 283 L HA -0.195 4.116 4.340 -0.049 0.000 0.208 283 L C 2.132 178.955 176.870 -0.078 0.000 1.077 283 L CA 1.915 56.731 54.840 -0.040 0.000 0.747 283 L CB -0.967 41.021 42.059 -0.118 0.000 0.896 283 L HN 0.473 nan 8.230 nan 0.000 0.432 284 N N -1.284 117.300 118.700 -0.193 0.000 2.550 284 N HA -0.182 4.528 4.740 -0.049 0.000 0.186 284 N C 1.638 177.135 175.510 -0.022 0.000 1.110 284 N CA 0.815 53.773 53.050 -0.153 0.000 0.912 284 N CB -0.131 38.200 38.487 -0.260 0.000 0.968 284 N HN 0.458 nan 8.380 nan 0.000 0.448 285 M N -0.974 118.648 119.600 0.037 0.000 2.476 285 M HA 0.136 4.587 4.480 -0.049 0.000 0.262 285 M C 0.618 177.011 176.300 0.155 0.000 1.111 285 M CA 0.594 55.939 55.300 0.075 0.000 1.127 285 M CB 0.255 32.959 32.600 0.174 0.000 1.376 285 M HN 0.062 nan 8.290 nan 0.000 0.465 286 I N 0.219 120.896 120.570 0.179 0.000 2.406 286 I HA -0.173 3.968 4.170 -0.049 0.000 0.249 286 I C 2.129 178.369 176.117 0.205 0.000 1.122 286 I CA 1.311 62.751 61.300 0.233 0.000 1.431 286 I CB -0.693 37.403 38.000 0.162 0.000 1.087 286 I HN 0.219 nan 8.210 nan 0.000 0.424 287 K N 0.564 121.056 120.400 0.153 0.000 2.442 287 K HA -0.118 4.172 4.320 -0.049 0.000 0.198 287 K C 2.022 178.665 176.600 0.072 0.000 1.042 287 K CA 0.773 57.171 56.287 0.184 0.000 0.958 287 K CB 0.023 32.627 32.500 0.174 0.000 0.766 287 K HN 0.306 nan 8.250 nan 0.000 0.474 288 M N -0.306 119.292 119.600 -0.003 0.000 2.115 288 M HA -0.045 4.405 4.480 -0.049 0.000 0.261 288 M C 1.079 177.257 176.300 -0.205 0.000 1.079 288 M CA 1.467 56.664 55.300 -0.171 0.000 1.143 288 M CB -0.057 32.333 32.600 -0.351 0.000 1.332 288 M HN 0.071 nan 8.290 nan 0.000 0.421 289 F N 0.144 120.076 119.950 -0.029 0.000 2.529 289 F HA -0.141 4.357 4.527 -0.049 0.000 0.297 289 F C 2.660 178.474 175.800 0.022 0.000 1.114 289 F CA 0.996 58.971 58.000 -0.042 0.000 1.467 289 F CB -0.509 38.454 39.000 -0.062 0.000 1.096 289 F HN 0.269 nan 8.300 nan 0.000 0.586 290 S N -0.496 115.322 115.700 0.197 0.000 2.522 290 S HA -0.119 4.321 4.470 -0.049 0.000 0.227 290 S C 1.033 175.718 174.600 0.141 0.000 0.986 290 S CA 0.034 58.368 58.200 0.225 0.000 0.929 290 S CB -0.257 63.177 63.200 0.390 0.000 0.769 290 S HN 0.291 nan 8.310 nan 0.000 0.529 291 Q N 1.786 121.613 119.800 0.045 0.000 2.377 291 Q HA 0.248 4.559 4.340 -0.049 0.000 0.249 291 Q C 1.054 177.072 176.000 0.030 0.000 1.005 291 Q CA -0.264 55.534 55.803 -0.009 0.000 0.912 291 Q CB -0.169 28.527 28.738 -0.071 0.000 1.223 291 Q HN 0.194 nan 8.270 nan 0.000 0.459 292 I N 3.303 123.917 120.570 0.074 0.000 2.178 292 I HA -0.445 3.695 4.170 -0.049 0.000 0.243 292 I C 0.523 176.690 176.117 0.083 0.000 1.019 292 I CA 1.947 63.326 61.300 0.131 0.000 1.294 292 I CB -0.357 37.839 38.000 0.325 0.000 0.996 292 I HN 0.774 nan 8.210 nan 0.000 0.415 293 D N 0.354 120.788 120.400 0.057 0.000 2.205 293 D HA -0.232 4.378 4.640 -0.049 0.000 0.190 293 D C 2.220 178.544 176.300 0.041 0.000 1.002 293 D CA 1.349 55.378 54.000 0.048 0.000 0.848 293 D CB -0.447 40.374 40.800 0.035 0.000 0.975 293 D HN 0.222 nan 8.370 nan 0.000 0.449 294 R N 0.200 120.697 120.500 -0.006 0.000 2.153 294 R HA -0.166 4.145 4.340 -0.049 0.000 0.252 294 R C 2.539 178.861 176.300 0.036 0.000 1.158 294 R CA 0.650 56.708 56.100 -0.070 0.000 0.975 294 R CB -1.140 28.972 30.300 -0.313 0.000 0.871 294 R HN 0.372 nan 8.270 nan 0.000 0.450 295 L N 0.736 122.021 121.223 0.102 0.000 1.994 295 L HA -0.188 4.122 4.340 -0.049 0.000 0.208 295 L C 2.296 179.230 176.870 0.106 0.000 1.071 295 L CA 1.556 56.483 54.840 0.146 0.000 0.745 295 L CB -0.518 41.599 42.059 0.097 0.000 0.892 295 L HN 0.280 nan 8.230 nan 0.000 0.431 296 E N -0.185 120.063 120.200 0.080 0.000 2.265 296 E HA -0.215 4.105 4.350 -0.049 0.000 0.196 296 E C 1.545 178.200 176.600 0.092 0.000 0.996 296 E CA 0.986 57.429 56.400 0.072 0.000 0.832 296 E CB -0.102 29.634 29.700 0.059 0.000 0.756 296 E HN 0.564 nan 8.360 nan 0.000 0.491 297 D N 0.835 121.302 120.400 0.112 0.000 2.103 297 D HA -0.104 4.507 4.640 -0.049 0.000 0.199 297 D C 1.894 178.319 176.300 0.208 0.000 0.978 297 D CA 0.642 54.734 54.000 0.154 0.000 0.829 297 D CB -0.030 40.879 40.800 0.181 0.000 0.981 297 D HN 0.098 nan 8.370 nan 0.000 0.464 298 L N 0.839 122.196 121.223 0.223 0.000 2.552 298 L HA 0.013 4.323 4.340 -0.049 0.000 0.227 298 L C 2.025 178.987 176.870 0.152 0.000 1.146 298 L CA 0.738 55.726 54.840 0.248 0.000 0.858 298 L CB -0.125 42.077 42.059 0.239 0.000 0.969 298 L HN -0.203 nan 8.230 nan 0.000 0.451 299 S N -0.130 115.640 115.700 0.117 0.000 2.338 299 S HA -0.101 4.340 4.470 -0.049 0.000 0.218 299 S C 1.254 175.900 174.600 0.077 0.000 1.032 299 S CA 1.193 59.441 58.200 0.080 0.000 0.999 299 S CB -0.120 63.118 63.200 0.063 0.000 0.905 299 S HN 0.443 nan 8.310 nan 0.000 0.439 300 K N 1.612 122.062 120.400 0.083 0.000 3.100 300 K HA 0.192 4.483 4.320 -0.049 0.000 0.256 300 K C -0.582 176.068 176.600 0.083 0.000 1.146 300 K CA 0.179 56.510 56.287 0.072 0.000 1.233 300 K CB 0.035 32.572 32.500 0.062 0.000 1.226 300 K HN 0.126 nan 8.250 nan 0.000 0.442 301 D N -0.400 120.059 120.400 0.100 0.000 4.121 301 D HA -0.016 4.595 4.640 -0.049 0.000 0.138 301 D C -2.458 173.930 176.300 0.147 0.000 0.964 301 D CA -0.324 53.741 54.000 0.108 0.000 1.439 301 D CB 0.312 41.176 40.800 0.107 0.000 1.159 301 D HN -0.084 nan 8.370 nan 0.000 0.772 302 P HA -0.139 nan 4.420 nan 0.000 0.223 302 P C 1.164 178.547 177.300 0.139 0.000 1.140 302 P CA 1.057 64.231 63.100 0.123 0.000 0.783 302 P CB 0.364 32.108 31.700 0.072 0.000 0.759 303 E N -1.047 119.226 120.200 0.122 0.000 2.400 303 E HA -0.030 4.290 4.350 -0.049 0.000 0.195 303 E C 1.759 178.427 176.600 0.113 0.000 1.012 303 E CA 0.231 56.693 56.400 0.104 0.000 0.875 303 E CB -0.206 29.532 29.700 0.064 0.000 0.859 303 E HN 0.345 nan 8.360 nan 0.000 0.498 304 K N 0.391 120.872 120.400 0.134 0.000 2.059 304 K HA -0.163 4.127 4.320 -0.049 0.000 0.212 304 K C 1.412 177.974 176.600 -0.062 0.000 1.050 304 K CA 1.421 57.727 56.287 0.032 0.000 0.927 304 K CB -0.146 32.379 32.500 0.043 0.000 0.714 304 K HN 0.014 nan 8.250 nan 0.000 0.447 305 F N 0.819 120.842 119.950 0.122 0.000 2.743 305 F HA 0.059 4.556 4.527 -0.050 0.000 0.297 305 F C 1.927 177.796 175.800 0.114 0.000 1.131 305 F CA 0.416 58.506 58.000 0.150 0.000 1.426 305 F CB -0.434 38.731 39.000 0.274 0.000 1.116 305 F HN 0.201 nan 8.300 nan 0.000 0.583 306 N N 1.143 119.974 118.700 0.218 0.000 2.036 306 N HA -0.242 4.468 4.740 -0.049 0.000 0.195 306 N C 2.042 177.615 175.510 0.105 0.000 1.037 306 N CA 1.802 54.935 53.050 0.139 0.000 0.855 306 N CB -0.311 38.231 38.487 0.093 0.000 1.033 306 N HN 0.188 nan 8.380 nan 0.000 0.423 307 A N 0.822 123.685 122.820 0.071 0.000 1.851 307 A HA -0.178 4.112 4.320 -0.049 0.000 0.216 307 A C 2.222 179.843 177.584 0.062 0.000 1.195 307 A CA 1.567 53.633 52.037 0.047 0.000 0.622 307 A CB -0.533 18.477 19.000 0.016 0.000 0.831 307 A HN 0.279 nan 8.150 nan 0.000 0.444 308 R N -1.095 119.439 120.500 0.056 0.000 2.062 308 R HA -0.025 4.286 4.340 -0.049 0.000 0.229 308 R C 2.262 178.652 176.300 0.150 0.000 1.128 308 R CA 1.548 57.697 56.100 0.081 0.000 0.960 308 R CB -1.106 29.214 30.300 0.033 0.000 0.855 308 R HN 0.701 nan 8.270 nan 0.000 0.432 309 M N 0.648 120.382 119.600 0.223 0.000 2.159 309 M HA -0.105 4.345 4.480 -0.049 0.000 0.263 309 M C 2.056 178.452 176.300 0.161 0.000 1.063 309 M CA 1.933 57.376 55.300 0.238 0.000 1.110 309 M CB -0.072 32.704 32.600 0.294 0.000 1.374 309 M HN 0.190 nan 8.290 nan 0.000 0.411 310 A N -0.855 122.038 122.820 0.121 0.000 1.898 310 A HA -0.097 4.193 4.320 -0.049 0.000 0.214 310 A C 1.989 179.620 177.584 0.078 0.000 1.183 310 A CA 1.902 53.984 52.037 0.074 0.000 0.622 310 A CB -1.195 17.834 19.000 0.048 0.000 0.824 310 A HN 0.510 nan 8.150 nan 0.000 0.444 311 T N 0.301 114.908 114.554 0.089 0.000 2.848 311 T HA -0.169 4.152 4.350 -0.049 0.000 0.269 311 T C 1.729 176.511 174.700 0.136 0.000 1.081 311 T CA 1.811 63.968 62.100 0.096 0.000 1.125 311 T CB -0.332 68.587 68.868 0.084 0.000 0.848 311 T HN 0.461 nan 8.240 nan 0.000 0.503 312 M N -0.423 119.264 119.600 0.145 0.000 2.556 312 M HA 0.241 4.692 4.480 -0.049 0.000 0.264 312 M C 1.973 178.407 176.300 0.223 0.000 1.163 312 M CA 0.758 56.167 55.300 0.183 0.000 1.186 312 M CB -0.221 32.475 32.600 0.159 0.000 1.321 312 M HN 0.152 nan 8.290 nan 0.000 0.485 313 L N 0.365 121.688 121.223 0.166 0.000 2.362 313 L HA -0.155 4.156 4.340 -0.049 0.000 0.219 313 L C 2.263 179.138 176.870 0.008 0.000 1.134 313 L CA 0.772 55.696 54.840 0.140 0.000 0.807 313 L CB -0.401 41.685 42.059 0.046 0.000 0.927 313 L HN 0.272 nan 8.230 nan 0.000 0.447 314 E N -0.688 119.544 120.200 0.053 0.000 2.230 314 E HA -0.194 4.126 4.350 -0.049 0.000 0.192 314 E C 1.938 178.629 176.600 0.151 0.000 0.987 314 E CA 0.839 57.262 56.400 0.038 0.000 0.841 314 E CB -0.097 29.627 29.700 0.041 0.000 0.783 314 E HN 0.468 nan 8.360 nan 0.000 0.481 315 Y N -0.591 119.771 120.300 0.103 0.000 2.206 315 Y HA -0.050 4.471 4.550 -0.049 0.000 0.292 315 Y C 2.104 178.093 175.900 0.148 0.000 1.123 315 Y CA 1.537 59.708 58.100 0.119 0.000 1.142 315 Y CB -0.274 38.246 38.460 0.099 0.000 1.006 315 Y HN -0.007 nan 8.280 nan 0.000 0.518 316 V N 1.229 121.413 119.914 0.450 0.000 2.307 316 V HA -0.264 3.827 4.120 -0.049 0.000 0.245 316 V C 2.580 178.879 176.094 0.342 0.000 1.045 316 V CA 2.368 64.919 62.300 0.418 0.000 1.024 316 V CB -0.611 31.482 31.823 0.450 0.000 0.651 316 V HN 0.516 nan 8.190 nan 0.000 0.449 317 R N -1.419 119.312 120.500 0.385 0.000 2.113 317 R HA -0.246 4.064 4.340 -0.049 0.000 0.244 317 R C 2.289 178.755 176.300 0.277 0.000 1.142 317 R CA 2.617 58.955 56.100 0.398 0.000 0.953 317 R CB -0.621 29.735 30.300 0.093 0.000 0.860 317 R HN 0.685 nan 8.270 nan 0.000 0.438 318 Y N 1.156 121.462 120.300 0.010 0.000 2.433 318 Y HA -0.084 4.437 4.550 -0.049 0.000 0.250 318 Y C 2.172 178.004 175.900 -0.114 0.000 1.027 318 Y CA 1.753 59.810 58.100 -0.071 0.000 1.040 318 Y CB -1.081 37.289 38.460 -0.149 0.000 1.033 318 Y HN 0.065 nan 8.280 nan 0.000 0.469 319 T N 0.962 115.256 114.554 -0.433 0.000 2.840 319 T HA -0.317 4.004 4.350 -0.049 0.000 0.249 319 T C 0.664 175.036 174.700 -0.546 0.000 1.078 319 T CA 2.394 64.056 62.100 -0.731 0.000 1.148 319 T CB -0.616 67.774 68.868 -0.796 0.000 0.824 319 T HN 0.523 nan 8.240 nan 0.000 0.490 320 H N -0.394 118.680 119.070 0.006 0.000 2.674 320 H HA 0.402 4.928 4.556 -0.049 0.000 0.235 320 H C 1.046 176.418 175.328 0.074 0.000 1.330 320 H CA -0.166 55.907 56.048 0.042 0.000 1.052 320 H CB -0.096 29.702 29.762 0.060 0.000 1.954 320 H HN 0.452 nan 8.280 nan 0.000 0.566 321 G N 2.411 111.318 108.800 0.178 0.000 2.046 321 G HA2 -0.254 3.676 3.960 -0.049 0.000 0.245 321 G HA3 -0.254 3.676 3.960 -0.049 0.000 0.245 321 G C 0.254 175.252 174.900 0.164 0.000 0.738 321 G CA 0.050 45.253 45.100 0.172 0.000 1.089 321 G HN 0.339 nan 8.290 nan 0.000 0.355 322 I N 1.665 122.376 120.570 0.235 0.000 2.352 322 I HA 0.141 4.281 4.170 -0.049 0.000 0.290 322 I C 0.940 177.152 176.117 0.159 0.000 1.036 322 I CA -0.881 60.508 61.300 0.149 0.000 1.336 322 I CB 1.259 39.356 38.000 0.162 0.000 1.407 322 I HN 0.098 nan 8.210 nan 0.000 0.497 323 V N 8.566 128.477 119.914 -0.005 0.000 2.446 323 V HA 0.117 4.207 4.120 -0.049 0.000 0.276 323 V C -0.564 175.470 176.094 -0.101 0.000 1.030 323 V CA 0.122 62.436 62.300 0.024 0.000 1.033 323 V CB -0.180 31.637 31.823 -0.010 0.000 0.993 323 V HN 0.403 nan 8.190 nan 0.000 0.477 324 F N 7.058 127.026 119.950 0.030 0.000 2.303 324 F HA 0.511 5.008 4.527 -0.050 0.000 0.368 324 F C 0.269 176.082 175.800 0.021 0.000 1.105 324 F CA -0.918 57.099 58.000 0.030 0.000 1.153 324 F CB 0.863 39.884 39.000 0.035 0.000 1.362 324 F HN 0.670 nan 8.300 nan 0.000 0.511 325 D N 1.055 121.503 120.400 0.080 0.000 2.970 325 D HA 0.184 4.795 4.640 -0.049 0.000 0.230 325 D C 0.951 177.270 176.300 0.032 0.000 1.276 325 D CA -0.720 53.318 54.000 0.063 0.000 0.910 325 D CB 1.548 42.372 40.800 0.039 0.000 1.590 325 D HN 0.524 nan 8.370 nan 0.000 0.551 326 G N 2.087 110.912 108.800 0.041 0.000 2.657 326 G HA2 -0.317 3.613 3.960 -0.049 0.000 0.224 326 G HA3 -0.317 3.613 3.960 -0.049 0.000 0.224 326 G C 0.797 175.702 174.900 0.008 0.000 1.086 326 G CA 0.731 45.847 45.100 0.026 0.000 0.730 326 G HN 0.513 nan 8.290 nan 0.000 0.602 327 K N 0.062 120.465 120.400 0.005 0.000 2.273 327 K HA 0.391 4.682 4.320 -0.049 0.000 0.287 327 K C -0.644 175.947 176.600 -0.015 0.000 1.089 327 K CA -0.581 55.703 56.287 -0.005 0.000 0.909 327 K CB 0.318 32.816 32.500 -0.003 0.000 1.123 327 K HN -0.004 nan 8.250 nan 0.000 0.473 328 R N 3.050 123.540 120.500 -0.017 0.000 2.754 328 R HA 0.054 4.365 4.340 -0.049 0.000 0.244 328 R C -1.124 175.169 176.300 -0.012 0.000 1.173 328 R CA -0.353 55.734 56.100 -0.022 0.000 0.840 328 R CB -0.657 29.618 30.300 -0.041 0.000 1.440 328 R HN 0.938 nan 8.270 nan 0.000 0.338 329 N N 0.377 119.072 118.700 -0.008 0.000 2.318 329 N HA 0.198 4.908 4.740 -0.049 0.000 0.283 329 N C 0.254 175.778 175.510 0.022 0.000 1.306 329 N CA -0.115 52.934 53.050 -0.001 0.000 0.941 329 N CB -0.039 38.442 38.487 -0.009 0.000 1.059 329 N HN 0.342 nan 8.380 nan 0.000 0.496 330 N N -3.086 115.629 118.700 0.025 0.000 2.653 330 N HA -0.230 4.480 4.740 -0.049 0.000 0.248 330 N C 0.090 175.698 175.510 0.164 0.000 1.154 330 N CA 1.116 54.205 53.050 0.064 0.000 0.780 330 N CB -0.460 38.037 38.487 0.015 0.000 1.155 330 N HN 0.555 nan 8.380 nan 0.000 0.570 331 M N 0.225 119.879 119.600 0.089 0.000 2.351 331 M HA 0.262 4.713 4.480 -0.049 0.000 0.250 331 M C -1.736 174.557 176.300 -0.012 0.000 1.145 331 M CA 0.545 55.867 55.300 0.037 0.000 1.192 331 M CB -0.934 31.664 32.600 -0.004 0.000 1.267 331 M HN -0.213 nan 8.290 nan 0.000 0.467 332 P HA 0.013 nan 4.420 nan 0.000 0.250 332 P C -0.870 176.421 177.300 -0.014 0.000 1.198 332 P CA 0.533 63.617 63.100 -0.027 0.000 1.118 332 P CB -0.581 31.099 31.700 -0.034 0.000 1.208 333 M N 1.940 121.530 119.600 -0.016 0.000 2.248 333 M HA 0.041 4.491 4.480 -0.049 0.000 0.337 333 M C 1.084 177.382 176.300 -0.003 0.000 1.121 333 M CA 0.142 55.446 55.300 0.007 0.000 1.155 333 M CB 0.189 32.794 32.600 0.008 0.000 1.514 333 M HN 0.148 nan 8.290 nan 0.000 0.452 334 K N 2.472 122.875 120.400 0.005 0.000 2.036 334 K HA -0.007 4.283 4.320 -0.049 0.000 0.246 334 K C -0.949 175.643 176.600 -0.013 0.000 1.148 334 K CA -0.164 56.120 56.287 -0.005 0.000 1.200 334 K CB -0.254 32.246 32.500 0.000 0.000 0.964 334 K HN 0.741 nan 8.250 nan 0.000 0.364 335 C N 6.602 125.886 119.300 -0.027 0.000 2.865 335 C HA 0.228 4.658 4.460 -0.049 0.000 0.545 335 C C 0.470 175.436 174.990 -0.040 0.000 1.154 335 C CA -1.120 57.873 59.018 -0.042 0.000 1.375 335 C CB -1.669 26.032 27.740 -0.065 0.000 1.627 335 C HN 0.596 nan 8.230 nan 0.000 0.623 336 I N 2.404 122.955 120.570 -0.032 0.000 2.742 336 I HA 0.020 4.160 4.170 -0.049 0.000 0.287 336 I C 0.404 176.498 176.117 -0.039 0.000 1.186 336 I CA 0.518 61.801 61.300 -0.029 0.000 1.417 336 I CB -0.133 37.852 38.000 -0.025 0.000 1.377 336 I HN 0.500 nan 8.210 nan 0.000 0.556 337 I N 6.682 127.234 120.570 -0.031 0.000 2.359 337 I HA 0.208 4.348 4.170 -0.049 0.000 0.294 337 I C 0.054 176.155 176.117 -0.027 0.000 0.987 337 I CA -0.435 60.844 61.300 -0.034 0.000 1.225 337 I CB 1.389 39.377 38.000 -0.019 0.000 1.366 337 I HN 0.486 nan 8.210 nan 0.000 0.466 338 D N 7.337 127.713 120.400 -0.040 0.000 2.479 338 D HA 0.087 4.697 4.640 -0.049 0.000 0.218 338 D C 0.780 177.067 176.300 -0.022 0.000 1.131 338 D CA -0.105 53.875 54.000 -0.033 0.000 0.916 338 D CB 0.857 41.627 40.800 -0.051 0.000 1.022 338 D HN 0.619 nan 8.370 nan 0.000 0.515 339 E N 1.984 122.183 120.200 -0.003 0.000 2.394 339 E HA -0.234 4.086 4.350 -0.049 0.000 0.202 339 E C 0.615 177.220 176.600 0.007 0.000 1.029 339 E CA 0.968 57.375 56.400 0.011 0.000 0.855 339 E CB 0.299 30.013 29.700 0.024 0.000 0.770 339 E HN 0.456 nan 8.360 nan 0.000 0.527 340 N N 0.383 119.081 118.700 -0.002 0.000 2.324 340 N HA -0.023 4.687 4.740 -0.049 0.000 0.192 340 N C 1.017 176.523 175.510 -0.006 0.000 1.046 340 N CA 0.610 53.660 53.050 -0.001 0.000 0.898 340 N CB 0.001 38.486 38.487 -0.002 0.000 1.079 340 N HN 0.047 nan 8.380 nan 0.000 0.456 341 N N 1.844 120.529 118.700 -0.025 0.000 2.515 341 N HA 0.006 4.716 4.740 -0.049 0.000 0.191 341 N C -0.560 174.915 175.510 -0.059 0.000 1.182 341 N CA 0.173 53.199 53.050 -0.040 0.000 0.879 341 N CB 0.074 38.520 38.487 -0.070 0.000 0.984 341 N HN 0.182 nan 8.380 nan 0.000 0.453 342 R N 0.238 120.718 120.500 -0.034 0.000 3.225 342 R HA -0.176 4.134 4.340 -0.049 0.000 0.245 342 R C -0.755 175.503 176.300 -0.070 0.000 0.928 342 R CA 0.613 56.702 56.100 -0.018 0.000 0.632 342 R CB -2.207 28.112 30.300 0.032 0.000 1.038 342 R HN 0.333 nan 8.270 nan 0.000 0.461 343 I N 0.207 120.698 120.570 -0.133 0.000 2.517 343 I HA 0.141 4.281 4.170 -0.049 0.000 0.280 343 I C 0.308 176.336 176.117 -0.149 0.000 1.061 343 I CA -0.780 60.389 61.300 -0.219 0.000 1.091 343 I CB 2.024 39.763 38.000 -0.435 0.000 1.205 343 I HN -0.189 nan 8.210 nan 0.000 0.459 344 V N 4.581 124.427 119.914 -0.114 0.000 2.540 344 V HA 0.047 4.137 4.120 -0.049 0.000 0.297 344 V C 0.681 176.713 176.094 -0.102 0.000 1.024 344 V CA 0.317 62.554 62.300 -0.106 0.000 1.105 344 V CB 0.628 32.363 31.823 -0.146 0.000 0.938 344 V HN 0.675 nan 8.190 nan 0.000 0.482 345 T N 5.493 119.999 114.554 -0.081 0.000 2.910 345 T HA 0.347 4.667 4.350 -0.049 0.000 0.323 345 T C -0.077 174.601 174.700 -0.037 0.000 1.091 345 T CA -0.223 61.837 62.100 -0.065 0.000 0.960 345 T CB 0.689 69.521 68.868 -0.060 0.000 1.024 345 T HN 0.377 nan 8.240 nan 0.000 0.509 346 V N 4.203 124.106 119.914 -0.019 0.000 2.498 346 V HA 0.266 4.356 4.120 -0.049 0.000 0.279 346 V C 0.777 176.901 176.094 0.050 0.000 1.048 346 V CA -0.456 61.852 62.300 0.012 0.000 0.967 346 V CB 1.365 33.205 31.823 0.029 0.000 0.988 346 V HN 0.803 nan 8.190 nan 0.000 0.473 347 T N 3.496 118.078 114.554 0.046 0.000 2.733 347 T HA 0.334 4.655 4.350 -0.049 0.000 0.294 347 T C 0.864 175.618 174.700 0.091 0.000 0.956 347 T CA 0.046 62.182 62.100 0.060 0.000 0.987 347 T CB 0.882 69.775 68.868 0.041 0.000 0.920 347 T HN 0.975 nan 8.240 nan 0.000 0.470 348 T N -0.474 114.146 114.554 0.110 0.000 3.043 348 T HA 0.110 4.430 4.350 -0.049 0.000 0.272 348 T C 1.657 176.401 174.700 0.073 0.000 0.990 348 T CA -0.610 61.578 62.100 0.148 0.000 0.897 348 T CB -0.083 68.933 68.868 0.247 0.000 1.111 348 T HN 0.604 nan 8.240 nan 0.000 0.529 349 K N 1.668 122.087 120.400 0.031 0.000 2.242 349 K HA -0.186 4.104 4.320 -0.049 0.000 0.206 349 K C 0.598 177.147 176.600 -0.085 0.000 1.045 349 K CA 1.921 58.195 56.287 -0.021 0.000 0.930 349 K CB -0.534 31.966 32.500 -0.001 0.000 0.726 349 K HN 0.239 nan 8.250 nan 0.000 0.462 350 D N -0.769 119.580 120.400 -0.085 0.000 2.325 350 D HA 0.029 4.639 4.640 -0.049 0.000 0.234 350 D C 0.146 176.029 176.300 -0.696 0.000 1.122 350 D CA 0.386 54.205 54.000 -0.302 0.000 0.850 350 D CB 0.164 40.798 40.800 -0.277 0.000 0.921 350 D HN 0.410 nan 8.370 nan 0.000 0.513 351 Y N -1.484 118.560 120.300 -0.427 0.000 2.713 351 Y HA 0.196 4.717 4.550 -0.049 0.000 0.265 351 Y C 0.218 175.520 175.900 -0.996 0.000 1.177 351 Y CA -0.338 57.285 58.100 -0.795 0.000 1.144 351 Y CB 0.639 38.403 38.460 -1.160 0.000 1.360 351 Y HN -0.220 nan 8.280 nan 0.000 0.491 352 F N -0.225 119.634 119.950 -0.151 0.000 2.593 352 F HA 0.354 4.853 4.527 -0.047 0.000 0.320 352 F C 1.451 177.090 175.800 -0.267 0.000 1.060 352 F CA -0.764 57.044 58.000 -0.319 0.000 0.940 352 F CB 1.497 39.964 39.000 -0.889 0.000 1.268 352 F HN -0.167 nan 8.300 nan 0.000 0.475 353 S N 0.882 116.667 115.700 0.141 0.000 2.402 353 S HA -0.221 4.219 4.470 -0.049 0.000 0.233 353 S C 0.388 175.119 174.600 0.219 0.000 1.030 353 S CA 0.876 59.179 58.200 0.172 0.000 1.003 353 S CB -1.166 62.177 63.200 0.238 0.000 0.813 353 S HN 0.481 nan 8.310 nan 0.000 0.477 354 F N 1.817 121.903 119.950 0.227 0.000 2.375 354 F HA 0.645 5.145 4.527 -0.046 0.000 0.362 354 F C 0.888 176.802 175.800 0.190 0.000 1.129 354 F CA -1.784 56.327 58.000 0.185 0.000 1.154 354 F CB 0.475 39.577 39.000 0.170 0.000 1.205 354 F HN -0.222 nan 8.300 nan 0.000 0.513 355 K N 3.978 124.495 120.400 0.195 0.000 1.975 355 K HA -0.210 4.080 4.320 -0.049 0.000 0.230 355 K C 0.599 177.281 176.600 0.137 0.000 1.044 355 K CA 2.187 58.543 56.287 0.115 0.000 1.022 355 K CB -0.322 32.242 32.500 0.105 0.000 0.739 355 K HN 0.738 nan 8.250 nan 0.000 0.446 356 K N -0.221 120.278 120.400 0.164 0.000 2.419 356 K HA 0.484 4.775 4.320 -0.049 0.000 0.246 356 K C -0.556 176.177 176.600 0.222 0.000 1.037 356 K CA -0.959 55.413 56.287 0.141 0.000 0.982 356 K CB 1.577 34.109 32.500 0.053 0.000 1.283 356 K HN 0.332 nan 8.250 nan 0.000 0.500 357 C N 1.344 120.719 119.300 0.126 0.000 3.309 357 C HA 0.293 4.723 4.460 -0.049 0.000 0.335 357 C C -0.875 174.112 174.990 -0.006 0.000 1.018 357 C CA -0.796 58.288 59.018 0.109 0.000 1.326 357 C CB -0.917 26.988 27.740 0.276 0.000 1.752 357 C HN 0.766 nan 8.230 nan 0.000 0.567 358 L N 4.870 125.995 121.223 -0.163 0.000 2.678 358 L HA 0.184 4.495 4.340 -0.049 0.000 0.276 358 L C 0.354 177.243 176.870 0.032 0.000 1.142 358 L CA 0.282 55.033 54.840 -0.147 0.000 0.961 358 L CB 0.024 41.910 42.059 -0.289 0.000 1.291 358 L HN 0.409 nan 8.230 nan 0.000 0.476 359 V N 4.527 124.451 119.914 0.017 0.000 2.408 359 V HA 0.166 4.257 4.120 -0.049 0.000 0.267 359 V C 0.105 176.265 176.094 0.110 0.000 1.047 359 V CA -0.334 62.017 62.300 0.086 0.000 0.937 359 V CB 0.470 32.275 31.823 -0.031 0.000 0.999 359 V HN 0.347 nan 8.190 nan 0.000 0.472 360 Y N 4.080 124.425 120.300 0.075 0.000 2.374 360 Y HA 0.436 4.962 4.550 -0.040 0.000 0.322 360 Y C 0.952 176.954 175.900 0.170 0.000 1.275 360 Y CA -0.620 57.557 58.100 0.128 0.000 1.307 360 Y CB 1.161 39.728 38.460 0.177 0.000 1.282 360 Y HN 0.411 nan 8.280 nan 0.000 0.509 361 L N 0.251 121.681 121.223 0.345 0.000 2.781 361 L HA 0.234 4.544 4.340 -0.049 0.000 0.245 361 L C -0.677 176.450 176.870 0.428 0.000 1.118 361 L CA 0.283 55.291 54.840 0.279 0.000 0.918 361 L CB 0.413 42.559 42.059 0.144 0.000 1.246 361 L HN 0.535 nan 8.230 nan 0.000 0.526 362 D N 0.633 121.276 120.400 0.404 0.000 2.438 362 D HA 0.064 4.675 4.640 -0.049 0.000 0.257 362 D C 0.563 176.891 176.300 0.046 0.000 1.148 362 D CA -0.066 54.067 54.000 0.221 0.000 0.902 362 D CB 1.825 42.719 40.800 0.157 0.000 1.062 362 D HN 0.087 nan 8.370 nan 0.000 0.518 363 E N 2.193 122.155 120.200 -0.395 0.000 2.209 363 E HA -0.238 4.082 4.350 -0.049 0.000 0.196 363 E C 1.569 177.963 176.600 -0.344 0.000 0.993 363 E CA 1.118 57.101 56.400 -0.694 0.000 0.819 363 E CB 0.289 29.123 29.700 -1.444 0.000 0.745 363 E HN 0.312 nan 8.360 nan 0.000 0.477 364 N N 0.171 118.739 118.700 -0.221 0.000 2.244 364 N HA -0.132 4.578 4.740 -0.049 0.000 0.183 364 N C 1.718 177.165 175.510 -0.104 0.000 1.016 364 N CA 1.356 54.321 53.050 -0.140 0.000 0.866 364 N CB -0.530 37.904 38.487 -0.088 0.000 0.980 364 N HN 0.092 nan 8.380 nan 0.000 0.430 365 V N 1.099 120.974 119.914 -0.064 0.000 2.239 365 V HA -0.120 3.970 4.120 -0.049 0.000 0.242 365 V C 2.538 178.550 176.094 -0.136 0.000 1.038 365 V CA 1.201 63.492 62.300 -0.014 0.000 1.002 365 V CB -0.904 31.005 31.823 0.143 0.000 0.641 365 V HN 0.255 nan 8.190 nan 0.000 0.449 366 L N 0.857 121.878 121.223 -0.337 0.000 2.034 366 L HA -0.256 4.054 4.340 -0.049 0.000 0.217 366 L C 2.419 179.067 176.870 -0.371 0.000 1.077 366 L CA 2.582 57.004 54.840 -0.697 0.000 0.769 366 L CB -0.995 40.604 42.059 -0.767 0.000 0.890 366 L HN 0.363 nan 8.230 nan 0.000 0.435 367 S N -1.459 114.083 115.700 -0.262 0.000 2.419 367 S HA -0.177 4.263 4.470 -0.049 0.000 0.233 367 S C 2.053 176.562 174.600 -0.153 0.000 1.016 367 S CA 1.287 59.372 58.200 -0.192 0.000 0.974 367 S CB -0.386 62.714 63.200 -0.167 0.000 0.786 367 S HN 0.671 nan 8.310 nan 0.000 0.492 368 S N 1.139 116.757 115.700 -0.137 0.000 2.371 368 S HA -0.076 4.364 4.470 -0.049 0.000 0.221 368 S C 1.540 176.083 174.600 -0.094 0.000 1.036 368 S CA 0.687 58.831 58.200 -0.094 0.000 0.965 368 S CB -0.389 62.774 63.200 -0.062 0.000 0.845 368 S HN 0.404 nan 8.310 nan 0.000 0.475 369 D N 1.490 121.829 120.400 -0.101 0.000 2.123 369 D HA -0.083 4.527 4.640 -0.049 0.000 0.196 369 D C 1.934 178.142 176.300 -0.154 0.000 0.992 369 D CA 1.158 55.107 54.000 -0.085 0.000 0.833 369 D CB -0.334 40.454 40.800 -0.020 0.000 0.954 369 D HN 0.434 nan 8.370 nan 0.000 0.455 370 I N 0.677 121.124 120.570 -0.206 0.000 2.264 370 I HA -0.262 3.878 4.170 -0.049 0.000 0.248 370 I C 2.484 178.512 176.117 -0.148 0.000 1.111 370 I CA 0.507 61.673 61.300 -0.224 0.000 1.382 370 I CB -0.126 37.746 38.000 -0.213 0.000 1.060 370 I HN 0.006 nan 8.210 nan 0.000 0.418 371 L N 0.916 122.069 121.223 -0.117 0.000 2.046 371 L HA -0.240 4.071 4.340 -0.049 0.000 0.208 371 L C 1.889 178.717 176.870 -0.070 0.000 1.077 371 L CA 2.023 56.813 54.840 -0.083 0.000 0.747 371 L CB -0.688 41.327 42.059 -0.073 0.000 0.896 371 L HN 0.155 nan 8.230 nan 0.000 0.432 372 D N -0.357 119.997 120.400 -0.076 0.000 2.182 372 D HA -0.173 4.437 4.640 -0.049 0.000 0.201 372 D C 2.172 178.430 176.300 -0.069 0.000 0.986 372 D CA 1.315 55.277 54.000 -0.062 0.000 0.847 372 D CB -0.214 40.552 40.800 -0.057 0.000 0.942 372 D HN 0.380 nan 8.370 nan 0.000 0.467 373 L N 0.282 121.439 121.223 -0.110 0.000 2.551 373 L HA -0.032 4.279 4.340 -0.049 0.000 0.228 373 L C 0.101 176.988 176.870 0.029 0.000 1.153 373 L CA 0.261 55.034 54.840 -0.112 0.000 0.851 373 L CB -0.392 41.506 42.059 -0.269 0.000 0.959 373 L HN 0.064 nan 8.230 nan 0.000 0.451 374 N N -0.968 117.727 118.700 -0.007 0.000 2.776 374 N HA -0.147 4.564 4.740 -0.049 0.000 0.249 374 N C 0.178 175.689 175.510 0.002 0.000 1.111 374 N CA 0.888 53.938 53.050 0.000 0.000 0.711 374 N CB -1.279 37.218 38.487 0.017 0.000 1.065 374 N HN 0.361 nan 8.380 nan 0.000 0.556 375 A N 0.254 123.070 122.820 -0.006 0.000 2.362 375 A HA 0.393 4.683 4.320 -0.049 0.000 0.276 375 A C 0.826 178.383 177.584 -0.046 0.000 1.153 375 A CA -0.109 51.918 52.037 -0.017 0.000 0.813 375 A CB 0.457 19.444 19.000 -0.022 0.000 1.081 375 A HN 0.161 nan 8.150 nan 0.000 0.507 376 D N 1.323 121.694 120.400 -0.048 0.000 2.474 376 D HA 0.051 4.662 4.640 -0.049 0.000 0.213 376 D C 0.219 176.483 176.300 -0.060 0.000 1.120 376 D CA 1.000 54.968 54.000 -0.053 0.000 0.836 376 D CB 0.678 41.450 40.800 -0.047 0.000 1.019 376 D HN 0.608 nan 8.370 nan 0.000 0.507 377 T N -0.687 113.831 114.554 -0.061 0.000 3.584 377 T HA 0.252 4.572 4.350 -0.049 0.000 0.259 377 T C 0.219 174.879 174.700 -0.066 0.000 1.009 377 T CA -0.510 61.551 62.100 -0.065 0.000 1.103 377 T CB 0.265 69.099 68.868 -0.058 0.000 1.099 377 T HN -0.302 nan 8.240 nan 0.000 0.539 378 S N 1.374 117.031 115.700 -0.071 0.000 2.549 378 S HA 0.172 4.612 4.470 -0.049 0.000 0.286 378 S C 0.747 175.300 174.600 -0.078 0.000 1.314 378 S CA -0.590 57.572 58.200 -0.063 0.000 1.062 378 S CB 0.039 63.196 63.200 -0.072 0.000 0.865 378 S HN 0.698 nan 8.310 nan 0.000 0.498 379 C N 3.600 122.870 119.300 -0.049 0.000 2.520 379 C HA 0.240 4.671 4.460 -0.049 0.000 0.369 379 C C 0.817 175.649 174.990 -0.263 0.000 1.244 379 C CA -0.647 58.273 59.018 -0.164 0.000 1.677 379 C CB -1.675 26.080 27.740 0.025 0.000 2.324 379 C HN 0.789 nan 8.230 nan 0.000 0.557 380 D N 0.820 120.976 120.400 -0.407 0.000 2.168 380 D HA 0.516 5.126 4.640 -0.049 0.000 0.246 380 D C -0.192 175.815 176.300 -0.490 0.000 1.050 380 D CA -0.473 53.368 54.000 -0.266 0.000 0.857 380 D CB 0.575 41.291 40.800 -0.139 0.000 1.169 380 D HN 0.458 nan 8.370 nan 0.000 0.453 381 F N 1.688 121.685 119.950 0.078 0.000 2.724 381 F HA 0.265 4.765 4.527 -0.046 0.000 0.310 381 F C 1.102 176.908 175.800 0.010 0.000 1.107 381 F CA -0.487 57.540 58.000 0.044 0.000 1.218 381 F CB -0.386 38.660 39.000 0.076 0.000 1.042 381 F HN 0.385 nan 8.300 nan 0.000 0.540 382 E N -0.474 119.800 120.200 0.124 0.000 3.259 382 E HA -0.330 3.990 4.350 -0.049 0.000 0.332 382 E C 1.349 177.943 176.600 -0.010 0.000 1.477 382 E CA 1.023 57.437 56.400 0.023 0.000 1.742 382 E CB -1.382 28.304 29.700 -0.023 0.000 1.842 382 E HN 0.172 nan 8.360 nan 0.000 0.499 383 S N 0.520 116.133 115.700 -0.145 0.000 2.359 383 S HA -0.224 4.216 4.470 -0.049 0.000 0.222 383 S C 2.057 176.585 174.600 -0.120 0.000 1.038 383 S CA 1.848 59.856 58.200 -0.319 0.000 1.051 383 S CB -0.525 62.279 63.200 -0.660 0.000 0.944 383 S HN 0.379 nan 8.310 nan 0.000 0.433 384 V N 2.113 122.013 119.914 -0.023 0.000 2.265 384 V HA -0.326 3.764 4.120 -0.049 0.000 0.259 384 V C 2.741 178.918 176.094 0.139 0.000 1.084 384 V CA 2.532 64.882 62.300 0.082 0.000 1.076 384 V CB -1.628 30.266 31.823 0.118 0.000 0.680 384 V HN 0.881 nan 8.190 nan 0.000 0.452 385 T N -5.463 109.200 114.554 0.182 0.000 2.990 385 T HA 0.118 4.438 4.350 -0.049 0.000 0.249 385 T C 0.806 175.644 174.700 0.230 0.000 1.039 385 T CA 0.436 62.679 62.100 0.239 0.000 1.036 385 T CB -0.069 69.028 68.868 0.382 0.000 0.994 385 T HN 0.436 nan 8.240 nan 0.000 0.489 386 N N 1.405 120.190 118.700 0.142 0.000 2.740 386 N HA -0.149 4.562 4.740 -0.049 0.000 0.248 386 N C -0.435 175.206 175.510 0.219 0.000 1.062 386 N CA 1.325 54.442 53.050 0.112 0.000 0.704 386 N CB -1.518 36.998 38.487 0.048 0.000 0.968 386 N HN 0.724 nan 8.380 nan 0.000 0.547 387 S N -2.088 113.735 115.700 0.205 0.000 2.707 387 S HA 0.431 4.871 4.470 -0.049 0.000 0.270 387 S C -1.447 173.193 174.600 0.067 0.000 1.031 387 S CA -0.182 58.122 58.200 0.173 0.000 0.866 387 S CB 1.485 64.803 63.200 0.198 0.000 1.114 387 S HN 0.240 nan 8.310 nan 0.000 0.465 388 V N 2.103 121.992 119.914 -0.043 0.000 3.096 388 V HA 0.893 4.983 4.120 -0.049 0.000 0.319 388 V C -1.915 174.066 176.094 -0.189 0.000 1.103 388 V CA -0.335 61.966 62.300 0.001 0.000 1.016 388 V CB 1.870 33.675 31.823 -0.030 0.000 1.090 388 V HN 0.884 nan 8.190 nan 0.000 0.449 389 Y N 3.739 124.048 120.300 0.015 0.000 2.442 389 Y HA 0.742 5.264 4.550 -0.047 0.000 0.344 389 Y C -0.593 175.203 175.900 -0.172 0.000 0.976 389 Y CA -0.775 57.242 58.100 -0.138 0.000 1.040 389 Y CB 1.989 40.177 38.460 -0.455 0.000 1.228 389 Y HN 0.578 nan 8.280 nan 0.000 0.451 390 L N 4.770 125.996 121.223 0.004 0.000 2.441 390 L HA 0.612 4.923 4.340 -0.049 0.000 0.270 390 L C -1.506 175.388 176.870 0.041 0.000 0.973 390 L CA -0.381 54.456 54.840 -0.005 0.000 0.842 390 L CB 1.066 43.110 42.059 -0.024 0.000 1.239 390 L HN 0.643 nan 8.230 nan 0.000 0.406 391 I N 5.375 125.926 120.570 -0.032 0.000 2.243 391 I HA 0.196 4.336 4.170 -0.049 0.000 0.289 391 I C -0.262 175.913 176.117 0.096 0.000 1.140 391 I CA -0.362 60.929 61.300 -0.014 0.000 1.289 391 I CB -0.283 37.628 38.000 -0.148 0.000 1.498 391 I HN 0.557 nan 8.210 nan 0.000 0.561 392 H N 6.547 125.667 119.070 0.084 0.000 2.782 392 H HA 0.077 4.602 4.556 -0.052 0.000 0.285 392 H C -0.170 175.240 175.328 0.136 0.000 1.093 392 H CA 0.086 56.157 56.048 0.039 0.000 1.410 392 H CB 0.505 30.192 29.762 -0.124 0.000 1.439 392 H HN 0.476 nan 8.280 nan 0.000 0.469 393 D N 5.371 125.910 120.400 0.231 0.000 2.746 393 D HA -0.233 4.377 4.640 -0.049 0.000 0.241 393 D C 0.313 176.753 176.300 0.233 0.000 1.140 393 D CA 0.964 55.107 54.000 0.238 0.000 0.707 393 D CB -0.954 40.044 40.800 0.330 0.000 1.034 393 D HN 0.894 nan 8.370 nan 0.000 0.423 394 N N -2.033 116.793 118.700 0.210 0.000 2.900 394 N HA -0.226 4.485 4.740 -0.049 0.000 0.240 394 N C 0.083 175.769 175.510 0.292 0.000 0.953 394 N CA 1.120 54.322 53.050 0.254 0.000 0.950 394 N CB -0.629 37.985 38.487 0.211 0.000 1.102 394 N HN 0.424 nan 8.380 nan 0.000 0.593 395 I N 1.318 122.053 120.570 0.274 0.000 2.378 395 I HA 0.347 4.487 4.170 -0.049 0.000 0.291 395 I C 0.601 176.845 176.117 0.212 0.000 0.992 395 I CA -0.439 60.989 61.300 0.214 0.000 1.154 395 I CB 1.385 39.486 38.000 0.167 0.000 1.315 395 I HN 0.053 nan 8.210 nan 0.000 0.448 396 M N 6.769 126.402 119.600 0.055 0.000 2.129 396 M HA 0.398 4.848 4.480 -0.049 0.000 0.348 396 M C -1.715 174.599 176.300 0.022 0.000 1.116 396 M CA -0.404 54.895 55.300 -0.003 0.000 1.022 396 M CB 0.862 33.307 32.600 -0.258 0.000 1.599 396 M HN 0.342 nan 8.290 nan 0.000 0.449 397 Y N 2.763 123.079 120.300 0.026 0.000 2.360 397 Y HA 0.657 5.179 4.550 -0.046 0.000 0.337 397 Y C 0.402 176.313 175.900 0.018 0.000 1.039 397 Y CA -0.512 57.637 58.100 0.082 0.000 1.109 397 Y CB 1.935 40.421 38.460 0.044 0.000 1.201 397 Y HN 0.643 nan 8.280 nan 0.000 0.458 398 T N 1.817 116.497 114.554 0.209 0.000 2.739 398 T HA 0.419 4.739 4.350 -0.049 0.000 0.303 398 T C -2.395 172.424 174.700 0.199 0.000 1.389 398 T CA -0.650 61.496 62.100 0.077 0.000 1.001 398 T CB 0.841 69.713 68.868 0.006 0.000 1.436 398 T HN 0.415 nan 8.240 nan 0.000 0.500 399 Y N 2.029 122.315 120.300 -0.023 0.000 2.331 399 Y HA 0.717 5.248 4.550 -0.033 0.000 0.334 399 Y C -1.663 174.204 175.900 -0.055 0.000 0.960 399 Y CA -1.584 56.526 58.100 0.016 0.000 1.130 399 Y CB 0.964 39.405 38.460 -0.032 0.000 1.164 399 Y HN 0.575 nan 8.280 nan 0.000 0.458 400 F N 5.567 125.062 119.950 -0.758 0.000 2.424 400 F HA 0.271 4.768 4.527 -0.050 0.000 0.356 400 F C 1.054 176.176 175.800 -1.130 0.000 1.110 400 F CA -0.480 57.028 58.000 -0.820 0.000 1.161 400 F CB 1.201 39.935 39.000 -0.444 0.000 1.115 400 F HN 0.623 nan 8.300 nan 0.000 0.507 401 S N 3.412 118.344 115.700 -1.280 0.000 2.671 401 S HA 0.239 4.679 4.470 -0.049 0.000 0.220 401 S C 0.073 174.316 174.600 -0.594 0.000 0.951 401 S CA -0.340 57.355 58.200 -0.841 0.000 0.932 401 S CB -0.683 62.282 63.200 -0.392 0.000 0.777 401 S HN 0.583 nan 8.310 nan 0.000 0.508 402 N N 1.335 119.531 118.700 -0.841 0.000 2.701 402 N HA 0.369 5.079 4.740 -0.049 0.000 0.290 402 N C -0.896 174.497 175.510 -0.195 0.000 1.338 402 N CA -0.422 52.341 53.050 -0.480 0.000 0.799 402 N CB 1.078 39.261 38.487 -0.506 0.000 1.491 402 N HN 0.325 nan 8.380 nan 0.000 0.540 403 T N -0.964 113.523 114.554 -0.112 0.000 2.884 403 T HA 0.366 4.686 4.350 -0.049 0.000 0.298 403 T C 0.489 175.250 174.700 0.102 0.000 0.998 403 T CA -0.496 61.553 62.100 -0.085 0.000 1.124 403 T CB 0.196 68.858 68.868 -0.343 0.000 0.931 403 T HN 0.227 nan 8.240 nan 0.000 0.531 404 I N 3.907 124.549 120.570 0.120 0.000 2.308 404 I HA 0.203 4.343 4.170 -0.049 0.000 0.293 404 I C 0.530 176.739 176.117 0.153 0.000 1.078 404 I CA -0.649 60.737 61.300 0.145 0.000 1.292 404 I CB 0.090 38.138 38.000 0.079 0.000 1.423 404 I HN 0.669 nan 8.210 nan 0.000 0.493 405 L N 6.510 127.831 121.223 0.163 0.000 2.426 405 L HA 0.260 4.570 4.340 -0.049 0.000 0.271 405 L C -0.090 176.895 176.870 0.192 0.000 1.169 405 L CA -0.311 54.615 54.840 0.144 0.000 0.836 405 L CB 0.507 42.579 42.059 0.022 0.000 1.112 405 L HN 0.272 nan 8.230 nan 0.000 0.465 406 L N 1.309 122.646 121.223 0.189 0.000 2.319 406 L HA 0.350 4.660 4.340 -0.049 0.000 0.267 406 L C 0.907 177.967 176.870 0.316 0.000 1.011 406 L CA -0.095 54.894 54.840 0.248 0.000 0.818 406 L CB 1.695 43.913 42.059 0.265 0.000 1.316 406 L HN 0.765 nan 8.230 nan 0.000 0.432 407 S N -0.781 115.069 115.700 0.251 0.000 2.441 407 S HA 0.147 4.587 4.470 -0.049 0.000 0.224 407 S C 0.396 175.048 174.600 0.087 0.000 1.043 407 S CA 0.219 58.537 58.200 0.198 0.000 0.948 407 S CB 0.579 63.815 63.200 0.060 0.000 0.810 407 S HN 0.734 nan 8.310 nan 0.000 0.504 408 D N 0.057 120.457 120.400 0.000 0.000 2.921 408 D HA 0.290 4.900 4.640 -0.049 0.000 0.329 408 D C -1.384 174.831 176.300 -0.141 0.000 1.293 408 D CA -0.653 53.105 54.000 -0.403 0.000 0.964 408 D CB 1.253 41.843 40.800 -0.351 0.000 1.435 408 D HN 0.025 nan 8.370 nan 0.000 0.548 409 K N 0.697 120.932 120.400 -0.273 0.000 2.062 409 K HA 0.341 4.631 4.320 -0.049 0.000 0.251 409 K C 0.573 177.212 176.600 0.064 0.000 1.113 409 K CA 0.763 57.097 56.287 0.080 0.000 1.096 409 K CB -0.491 32.024 32.500 0.024 0.000 1.099 409 K HN 0.632 nan 8.250 nan 0.000 0.350 410 G N 2.670 111.536 108.800 0.111 0.000 2.171 410 G HA2 -0.281 3.649 3.960 -0.049 0.000 0.238 410 G HA3 -0.281 3.649 3.960 -0.049 0.000 0.238 410 G C -0.378 174.546 174.900 0.039 0.000 1.039 410 G CA -0.296 44.842 45.100 0.064 0.000 0.759 410 G HN 0.523 nan 8.290 nan 0.000 0.501 411 K N 0.529 120.961 120.400 0.053 0.000 2.521 411 K HA 0.468 4.758 4.320 -0.049 0.000 0.248 411 K C 0.377 177.014 176.600 0.061 0.000 0.978 411 K CA -0.852 55.453 56.287 0.030 0.000 0.947 411 K CB 2.336 34.833 32.500 -0.003 0.000 1.165 411 K HN 0.043 nan 8.250 nan 0.000 0.445 412 V N 4.233 124.171 119.914 0.040 0.000 2.442 412 V HA -0.103 3.987 4.120 -0.049 0.000 0.272 412 V C 0.616 176.750 176.094 0.066 0.000 0.989 412 V CA 0.279 62.610 62.300 0.052 0.000 1.123 412 V CB -1.155 30.667 31.823 -0.002 0.000 1.008 412 V HN 0.686 nan 8.190 nan 0.000 0.469 413 H N 3.305 122.396 119.070 0.035 0.000 3.119 413 H HA -0.125 4.402 4.556 -0.050 0.000 0.334 413 H C 1.358 176.698 175.328 0.019 0.000 1.042 413 H CA 1.424 57.494 56.048 0.037 0.000 1.354 413 H CB 0.525 30.324 29.762 0.062 0.000 1.285 413 H HN 0.780 nan 8.280 nan 0.000 0.601 414 E N 3.093 122.900 120.200 -0.656 0.000 2.070 414 E HA -0.229 4.092 4.350 -0.049 0.000 0.197 414 E C 1.929 178.472 176.600 -0.096 0.000 1.004 414 E CA 2.008 58.193 56.400 -0.358 0.000 0.805 414 E CB -0.036 29.422 29.700 -0.404 0.000 0.744 414 E HN 0.805 nan 8.360 nan 0.000 0.451 415 I N 0.320 120.960 120.570 0.117 0.000 2.286 415 I HA -0.230 3.910 4.170 -0.049 0.000 0.248 415 I C 2.546 178.782 176.117 0.199 0.000 1.115 415 I CA 0.740 62.176 61.300 0.227 0.000 1.392 415 I CB -0.137 38.055 38.000 0.319 0.000 1.065 415 I HN 0.063 nan 8.210 nan 0.000 0.418 416 S N 0.345 116.185 115.700 0.234 0.000 2.383 416 S HA -0.088 4.352 4.470 -0.049 0.000 0.227 416 S C 2.219 176.801 174.600 -0.029 0.000 1.026 416 S CA 1.202 59.468 58.200 0.110 0.000 0.981 416 S CB -0.185 63.083 63.200 0.114 0.000 0.818 416 S HN 0.530 nan 8.310 nan 0.000 0.472 417 A N 1.534 124.344 122.820 -0.016 0.000 1.969 417 A HA -0.040 4.250 4.320 -0.049 0.000 0.218 417 A C 2.139 179.698 177.584 -0.042 0.000 1.169 417 A CA 0.986 52.989 52.037 -0.057 0.000 0.635 417 A CB -0.288 18.681 19.000 -0.052 0.000 0.810 417 A HN 0.373 nan 8.150 nan 0.000 0.445 418 R N -1.041 119.459 120.500 -0.000 0.000 2.100 418 R HA -0.019 4.291 4.340 -0.049 0.000 0.220 418 R C 2.424 178.762 176.300 0.063 0.000 1.091 418 R CA 0.836 56.950 56.100 0.024 0.000 0.986 418 R CB -0.501 29.823 30.300 0.040 0.000 0.888 418 R HN 0.515 nan 8.270 nan 0.000 0.444 419 G N 1.754 110.611 108.800 0.094 0.000 2.459 419 G HA2 -0.249 3.681 3.960 -0.049 0.000 0.217 419 G HA3 -0.249 3.681 3.960 -0.049 0.000 0.217 419 G C 1.480 176.473 174.900 0.154 0.000 1.183 419 G CA 0.547 45.760 45.100 0.189 0.000 0.776 419 G HN 0.099 nan 8.290 nan 0.000 0.552 420 L N -0.163 120.973 121.223 -0.144 0.000 1.990 420 L HA -0.200 4.110 4.340 -0.049 0.000 0.213 420 L C 3.044 179.943 176.870 0.048 0.000 1.072 420 L CA 1.415 56.095 54.840 -0.266 0.000 0.755 420 L CB -0.862 40.955 42.059 -0.402 0.000 0.889 420 L HN 0.392 nan 8.230 nan 0.000 0.432 421 C N -0.051 119.265 119.300 0.027 0.000 2.398 421 C HA -0.253 4.177 4.460 -0.049 0.000 0.276 421 C C 3.161 178.221 174.990 0.117 0.000 1.222 421 C CA 0.927 59.982 59.018 0.061 0.000 1.746 421 C CB -0.902 26.836 27.740 -0.004 0.000 2.039 421 C HN 0.611 nan 8.230 nan 0.000 0.470 422 A N -0.953 121.939 122.820 0.120 0.000 1.908 422 A HA -0.260 4.030 4.320 -0.049 0.000 0.218 422 A C 1.877 179.557 177.584 0.159 0.000 1.181 422 A CA 2.446 54.556 52.037 0.121 0.000 0.627 422 A CB -1.257 17.815 19.000 0.120 0.000 0.818 422 A HN 0.887 nan 8.150 nan 0.000 0.445 423 H N 0.165 119.322 119.070 0.144 0.000 2.253 423 H HA -0.124 4.401 4.556 -0.052 0.000 0.296 423 H C 1.769 177.240 175.328 0.239 0.000 1.074 423 H CA 2.282 58.453 56.048 0.204 0.000 1.263 423 H CB -0.372 29.567 29.762 0.296 0.000 1.363 423 H HN 0.409 nan 8.280 nan 0.000 0.489 424 I N 0.149 120.900 120.570 0.303 0.000 2.185 424 I HA -0.329 3.811 4.170 -0.049 0.000 0.246 424 I C 2.312 178.486 176.117 0.095 0.000 1.088 424 I CA 1.440 62.883 61.300 0.238 0.000 1.347 424 I CB -0.431 37.731 38.000 0.270 0.000 1.041 424 I HN 0.312 nan 8.210 nan 0.000 0.415 425 L N 0.087 121.373 121.223 0.104 0.000 2.275 425 L HA -0.159 4.151 4.340 -0.049 0.000 0.215 425 L C 2.432 179.299 176.870 -0.005 0.000 1.119 425 L CA 0.710 55.603 54.840 0.089 0.000 0.790 425 L CB -0.319 41.825 42.059 0.142 0.000 0.919 425 L HN 0.302 nan 8.230 nan 0.000 0.443 426 L N -1.589 119.600 121.223 -0.058 0.000 2.093 426 L HA -0.246 4.064 4.340 -0.049 0.000 0.208 426 L C 2.625 179.399 176.870 -0.161 0.000 1.085 426 L CA 1.158 55.983 54.840 -0.024 0.000 0.755 426 L CB -0.720 41.270 42.059 -0.114 0.000 0.904 426 L HN 0.249 nan 8.230 nan 0.000 0.435 427 Y N 1.295 121.245 120.300 -0.584 0.000 2.097 427 Y HA -0.291 4.231 4.550 -0.047 0.000 0.282 427 Y C 2.770 178.356 175.900 -0.524 0.000 1.152 427 Y CA 1.457 59.004 58.100 -0.922 0.000 1.136 427 Y CB -0.443 37.251 38.460 -1.277 0.000 0.975 427 Y HN 0.154 nan 8.280 nan 0.000 0.498 428 Q N 0.223 119.688 119.800 -0.558 0.000 2.029 428 Q HA -0.286 4.024 4.340 -0.049 0.000 0.209 428 Q C 2.451 178.168 176.000 -0.471 0.000 0.999 428 Q CA 2.344 57.843 55.803 -0.506 0.000 0.857 428 Q CB -0.847 27.813 28.738 -0.131 0.000 0.926 428 Q HN 0.608 nan 8.270 nan 0.000 0.415 429 M N -0.003 119.346 119.600 -0.418 0.000 2.337 429 M HA -0.161 4.289 4.480 -0.049 0.000 0.261 429 M C 1.796 177.822 176.300 -0.457 0.000 1.067 429 M CA 1.062 56.073 55.300 -0.482 0.000 1.074 429 M CB -0.134 32.304 32.600 -0.270 0.000 1.395 429 M HN 0.136 nan 8.290 nan 0.000 0.431 430 L N -1.564 119.362 121.223 -0.493 0.000 2.513 430 L HA 0.031 4.342 4.340 -0.049 0.000 0.222 430 L C 1.795 178.516 176.870 -0.248 0.000 1.096 430 L CA 0.666 55.243 54.840 -0.438 0.000 0.857 430 L CB -0.171 41.423 42.059 -0.776 0.000 1.026 430 L HN 0.280 nan 8.230 nan 0.000 0.469 431 T N -5.279 109.053 114.554 -0.370 0.000 3.132 431 T HA 0.173 4.493 4.350 -0.049 0.000 0.274 431 T C 0.642 175.205 174.700 -0.228 0.000 1.011 431 T CA -0.025 61.909 62.100 -0.277 0.000 0.899 431 T CB 0.327 68.918 68.868 -0.461 0.000 1.089 431 T HN 0.058 nan 8.240 nan 0.000 0.543 432 S N 0.515 116.075 115.700 -0.233 0.000 3.608 432 S HA -0.043 4.397 4.470 -0.049 0.000 0.382 432 S C 0.719 175.276 174.600 -0.071 0.000 0.945 432 S CA 0.356 58.469 58.200 -0.144 0.000 1.256 432 S CB -1.630 61.522 63.200 -0.080 0.000 0.913 432 S HN 1.172 nan 8.310 nan 0.000 0.518 433 G N 0.165 108.918 108.800 -0.078 0.000 3.108 433 G HA2 0.640 4.570 3.960 -0.049 0.000 0.268 433 G HA3 0.640 4.570 3.960 -0.049 0.000 0.268 433 G C -0.775 174.259 174.900 0.224 0.000 1.361 433 G CA -0.823 44.303 45.100 0.043 0.000 1.047 433 G HN 0.220 nan 8.290 nan 0.000 0.540 434 E N 0.447 120.809 120.200 0.271 0.000 2.614 434 E HA 0.049 4.369 4.350 -0.049 0.000 0.245 434 E C -0.229 176.657 176.600 0.478 0.000 1.039 434 E CA 0.546 57.141 56.400 0.325 0.000 0.948 434 E CB 0.146 30.030 29.700 0.307 0.000 0.937 434 E HN 0.673 nan 8.360 nan 0.000 0.498 435 Y N 1.907 122.290 120.300 0.137 0.000 2.589 435 Y HA 0.216 4.737 4.550 -0.048 0.000 0.274 435 Y C 1.763 177.696 175.900 0.054 0.000 1.177 435 Y CA -0.390 57.786 58.100 0.127 0.000 1.123 435 Y CB -0.261 38.239 38.460 0.067 0.000 1.330 435 Y HN 0.192 nan 8.280 nan 0.000 0.518 436 K N 1.434 121.267 120.400 -0.944 0.000 1.988 436 K HA -0.377 3.914 4.320 -0.049 0.000 0.231 436 K C 2.234 178.667 176.600 -0.279 0.000 1.044 436 K CA 2.854 58.691 56.287 -0.750 0.000 1.013 436 K CB -0.684 31.455 32.500 -0.602 0.000 0.736 436 K HN 0.497 nan 8.250 nan 0.000 0.446 437 Q N 0.124 119.824 119.800 -0.166 0.000 2.045 437 Q HA -0.194 4.116 4.340 -0.049 0.000 0.206 437 Q C 2.198 178.197 176.000 -0.001 0.000 0.991 437 Q CA 2.677 58.439 55.803 -0.068 0.000 0.851 437 Q CB -0.792 27.922 28.738 -0.040 0.000 0.911 437 Q HN 0.586 nan 8.270 nan 0.000 0.418 438 C N -0.033 119.295 119.300 0.047 0.000 2.385 438 C HA -0.187 4.244 4.460 -0.049 0.000 0.275 438 C C 2.496 177.457 174.990 -0.048 0.000 1.207 438 C CA 0.668 59.670 59.018 -0.027 0.000 1.760 438 C CB -1.731 25.924 27.740 -0.141 0.000 2.051 438 C HN 0.675 nan 8.230 nan 0.000 0.467 439 L N 1.946 123.164 121.223 -0.008 0.000 1.963 439 L HA -0.189 4.122 4.340 -0.049 0.000 0.220 439 L C 2.798 179.641 176.870 -0.044 0.000 1.076 439 L CA 2.609 57.455 54.840 0.009 0.000 0.772 439 L CB -1.233 40.857 42.059 0.052 0.000 0.892 439 L HN 0.448 nan 8.230 nan 0.000 0.435 440 S N -0.635 115.016 115.700 -0.083 0.000 2.389 440 S HA -0.351 4.090 4.470 -0.049 0.000 0.229 440 S C 1.742 176.267 174.600 -0.126 0.000 1.048 440 S CA 2.260 60.369 58.200 -0.152 0.000 1.117 440 S CB -0.923 62.197 63.200 -0.134 0.000 1.020 440 S HN 0.689 nan 8.310 nan 0.000 0.430 441 D N 0.781 121.146 120.400 -0.058 0.000 2.149 441 D HA -0.128 4.483 4.640 -0.049 0.000 0.194 441 D C 1.947 178.221 176.300 -0.044 0.000 1.001 441 D CA 1.433 55.418 54.000 -0.026 0.000 0.849 441 D CB -0.295 40.543 40.800 0.063 0.000 0.939 441 D HN 0.424 nan 8.370 nan 0.000 0.449 442 L N 0.042 121.233 121.223 -0.053 0.000 2.027 442 L HA -0.136 4.174 4.340 -0.049 0.000 0.206 442 L C 1.970 178.826 176.870 -0.023 0.000 1.074 442 L CA 1.060 55.877 54.840 -0.038 0.000 0.745 442 L CB -0.098 41.946 42.059 -0.025 0.000 0.898 442 L HN 0.107 nan 8.230 nan 0.000 0.433 443 L N -0.153 121.044 121.223 -0.043 0.000 1.955 443 L HA -0.298 4.012 4.340 -0.049 0.000 0.213 443 L C 2.233 179.083 176.870 -0.034 0.000 1.072 443 L CA 2.338 57.158 54.840 -0.032 0.000 0.755 443 L CB -0.984 40.985 42.059 -0.151 0.000 0.888 443 L HN 0.383 nan 8.230 nan 0.000 0.432 444 N N -0.538 118.100 118.700 -0.103 0.000 2.137 444 N HA -0.198 4.513 4.740 -0.049 0.000 0.190 444 N C 1.769 177.271 175.510 -0.014 0.000 1.017 444 N CA 1.391 54.407 53.050 -0.056 0.000 0.859 444 N CB -0.150 38.288 38.487 -0.083 0.000 1.002 444 N HN 0.255 nan 8.380 nan 0.000 0.428 445 S N 0.933 116.622 115.700 -0.019 0.000 2.440 445 S HA -0.091 4.350 4.470 -0.049 0.000 0.238 445 S C 1.624 176.220 174.600 -0.007 0.000 1.010 445 S CA 1.031 59.223 58.200 -0.013 0.000 0.972 445 S CB -0.142 63.047 63.200 -0.018 0.000 0.774 445 S HN 0.413 nan 8.310 nan 0.000 0.501 446 M N 0.087 119.691 119.600 0.007 0.000 2.428 446 M HA 0.279 4.729 4.480 -0.049 0.000 0.239 446 M C -0.045 176.268 176.300 0.022 0.000 1.121 446 M CA 0.336 55.642 55.300 0.010 0.000 1.019 446 M CB -0.271 32.340 32.600 0.018 0.000 1.485 446 M HN 0.170 nan 8.290 nan 0.000 0.484 447 M N 2.241 121.861 119.600 0.035 0.000 2.157 447 M HA 0.259 4.710 4.480 -0.049 0.000 0.354 447 M C -0.293 176.023 176.300 0.026 0.000 1.170 447 M CA -0.262 55.066 55.300 0.047 0.000 1.060 447 M CB 0.898 33.545 32.600 0.079 0.000 1.615 447 M HN 0.232 nan 8.290 nan 0.000 0.460 448 N N 2.682 121.395 118.700 0.022 0.000 2.648 448 N HA -0.140 4.570 4.740 -0.049 0.000 0.265 448 N C -1.203 174.310 175.510 0.005 0.000 1.100 448 N CA 0.674 53.732 53.050 0.014 0.000 0.715 448 N CB -0.810 37.686 38.487 0.016 0.000 0.881 448 N HN 0.606 nan 8.380 nan 0.000 0.548 449 R N 0.317 120.817 120.500 0.000 0.000 2.919 449 R HA 0.462 4.773 4.340 -0.049 0.000 0.260 449 R C -0.555 175.743 176.300 -0.003 0.000 1.067 449 R CA -0.755 55.341 56.100 -0.007 0.000 1.003 449 R CB 0.809 31.100 30.300 -0.015 0.000 1.192 449 R HN 0.033 nan 8.270 nan 0.000 0.488 450 D N 1.434 121.831 120.400 -0.005 0.000 2.428 450 D HA 0.132 4.742 4.640 -0.049 0.000 0.221 450 D C -0.431 175.877 176.300 0.013 0.000 1.123 450 D CA -0.192 53.809 54.000 0.003 0.000 0.869 450 D CB 0.625 41.425 40.800 -0.000 0.000 1.032 450 D HN 0.068 nan 8.370 nan 0.000 0.506 451 K N 2.750 123.164 120.400 0.023 0.000 1.953 451 K HA -0.114 4.176 4.320 -0.049 0.000 0.236 451 K C 0.075 176.718 176.600 0.071 0.000 1.294 451 K CA 0.395 56.709 56.287 0.046 0.000 1.409 451 K CB -0.489 32.032 32.500 0.035 0.000 0.816 451 K HN 0.499 nan 8.250 nan 0.000 0.419 452 I N 5.811 126.443 120.570 0.102 0.000 2.505 452 I HA 0.026 4.167 4.170 -0.049 0.000 0.287 452 I C -1.188 175.066 176.117 0.228 0.000 1.104 452 I CA -1.953 59.425 61.300 0.130 0.000 1.387 452 I CB -0.021 38.018 38.000 0.065 0.000 1.404 452 I HN 0.342 nan 8.210 nan 0.000 0.528 453 P HA -0.041 nan 4.420 nan 0.000 0.271 453 P C -0.321 177.037 177.300 0.098 0.000 1.233 453 P CA 0.176 63.337 63.100 0.102 0.000 0.795 453 P CB 0.762 32.511 31.700 0.083 0.000 0.936 454 I N 1.302 121.877 120.570 0.008 0.000 2.241 454 I HA 0.048 4.188 4.170 -0.049 0.000 0.294 454 I C 1.649 177.773 176.117 0.012 0.000 1.145 454 I CA -0.370 60.897 61.300 -0.055 0.000 1.261 454 I CB -0.337 37.589 38.000 -0.123 0.000 1.475 454 I HN 0.320 nan 8.210 nan 0.000 0.533 455 Y N 5.273 125.563 120.300 -0.016 0.000 2.165 455 Y HA -0.161 4.359 4.550 -0.050 0.000 0.286 455 Y C 1.262 177.137 175.900 -0.042 0.000 1.155 455 Y CA 1.234 59.327 58.100 -0.012 0.000 1.164 455 Y CB 0.296 38.767 38.460 0.019 0.000 0.978 455 Y HN 0.568 nan 8.280 nan 0.000 0.513 456 S N -1.755 113.826 115.700 -0.198 0.000 2.669 456 S HA 0.415 4.855 4.470 -0.049 0.000 0.266 456 S C -1.748 172.821 174.600 -0.052 0.000 1.149 456 S CA -0.240 57.788 58.200 -0.287 0.000 0.842 456 S CB 0.375 63.340 63.200 -0.391 0.000 1.160 456 S HN 0.643 nan 8.310 nan 0.000 0.487 457 H N -1.222 117.818 119.070 -0.050 0.000 2.981 457 H HA 0.654 5.181 4.556 -0.048 0.000 0.327 457 H C -0.557 174.772 175.328 0.002 0.000 1.342 457 H CA -0.671 55.374 56.048 -0.005 0.000 1.123 457 H CB 0.912 30.670 29.762 -0.006 0.000 1.851 457 H HN 0.759 nan 8.280 nan 0.000 0.531 458 T N -0.582 114.044 114.554 0.120 0.000 2.824 458 T HA 0.260 4.580 4.350 -0.049 0.000 0.277 458 T C -0.045 174.599 174.700 -0.092 0.000 0.975 458 T CA -0.994 61.127 62.100 0.036 0.000 0.966 458 T CB 1.561 70.452 68.868 0.038 0.000 1.054 458 T HN 0.555 nan 8.240 nan 0.000 0.533 459 E N 1.138 121.311 120.200 -0.045 0.000 2.129 459 E HA 0.295 4.615 4.350 -0.049 0.000 0.268 459 E C 0.089 176.662 176.600 -0.045 0.000 0.900 459 E CA -0.532 55.821 56.400 -0.078 0.000 0.755 459 E CB 1.568 31.253 29.700 -0.025 0.000 1.117 459 E HN 0.514 nan 8.360 nan 0.000 0.410 460 R N 1.894 122.351 120.500 -0.072 0.000 2.655 460 R HA -0.087 4.224 4.340 -0.049 0.000 0.266 460 R C 0.464 176.777 176.300 0.022 0.000 0.981 460 R CA 0.620 56.707 56.100 -0.022 0.000 1.098 460 R CB 0.177 30.454 30.300 -0.038 0.000 0.928 460 R HN 0.515 nan 8.270 nan 0.000 0.425 461 D N 2.356 122.804 120.400 0.081 0.000 2.304 461 D HA 0.076 4.687 4.640 -0.049 0.000 0.247 461 D C -0.486 175.837 176.300 0.039 0.000 1.089 461 D CA -0.292 53.750 54.000 0.071 0.000 0.910 461 D CB 0.868 41.734 40.800 0.109 0.000 1.199 461 D HN 0.197 nan 8.370 nan 0.000 0.426 462 K N 1.128 121.535 120.400 0.011 0.000 2.322 462 K HA 0.139 4.429 4.320 -0.049 0.000 0.283 462 K C -0.276 176.327 176.600 0.005 0.000 1.042 462 K CA -0.387 55.897 56.287 -0.006 0.000 0.958 462 K CB 0.701 33.189 32.500 -0.019 0.000 0.984 462 K HN 0.165 nan 8.250 nan 0.000 0.473 463 K N 3.836 124.250 120.400 0.024 0.000 2.211 463 K HA 0.237 4.528 4.320 -0.049 0.000 0.275 463 K C -2.116 174.504 176.600 0.033 0.000 1.024 463 K CA -1.512 54.804 56.287 0.047 0.000 0.887 463 K CB 0.728 33.307 32.500 0.132 0.000 1.084 463 K HN 0.336 nan 8.250 nan 0.000 0.463 464 P HA 0.301 nan 4.420 nan 0.000 0.310 464 P C -0.251 177.050 177.300 0.002 0.000 1.309 464 P CA -0.323 62.775 63.100 -0.003 0.000 0.753 464 P CB 0.103 31.795 31.700 -0.014 0.000 1.491 465 G N -1.160 107.634 108.800 -0.010 0.000 2.746 465 G HA2 0.027 3.958 3.960 -0.049 0.000 0.685 465 G HA3 0.027 3.958 3.960 -0.049 0.000 0.685 465 G C -0.881 173.992 174.900 -0.046 0.000 1.350 465 G CA -0.265 44.828 45.100 -0.012 0.000 0.837 465 G HN 0.866 nan 8.290 nan 0.000 0.564 466 R N -0.636 119.844 120.500 -0.034 0.000 2.854 466 R HA 0.730 5.040 4.340 -0.049 0.000 0.271 466 R C -0.372 175.911 176.300 -0.028 0.000 0.996 466 R CA -1.123 54.945 56.100 -0.053 0.000 0.961 466 R CB 1.056 31.357 30.300 0.002 0.000 1.182 466 R HN 0.564 nan 8.270 nan 0.000 0.479 467 H N 0.715 119.848 119.070 0.104 0.000 3.017 467 H HA 0.192 4.720 4.556 -0.046 0.000 0.276 467 H C 0.300 175.691 175.328 0.104 0.000 1.062 467 H CA 0.520 56.642 56.048 0.123 0.000 1.486 467 H CB 0.997 30.838 29.762 0.133 0.000 1.507 467 H HN 0.819 nan 8.280 nan 0.000 0.508 468 G N 2.573 111.487 108.800 0.191 0.000 2.502 468 G HA2 0.526 4.457 3.960 -0.049 0.000 0.305 468 G HA3 0.526 4.457 3.960 -0.049 0.000 0.305 468 G C -1.020 173.785 174.900 -0.157 0.000 1.190 468 G CA -0.501 44.517 45.100 -0.137 0.000 0.933 468 G HN 0.530 nan 8.290 nan 0.000 0.503 469 F N -1.700 117.825 119.950 -0.708 0.000 2.765 469 F HA 0.601 5.099 4.527 -0.048 0.000 0.313 469 F C -1.581 173.959 175.800 -0.434 0.000 1.136 469 F CA -1.790 55.952 58.000 -0.430 0.000 0.952 469 F CB 0.683 39.549 39.000 -0.224 0.000 1.268 469 F HN 0.459 nan 8.300 nan 0.000 0.441 470 I N 2.779 123.395 120.570 0.077 0.000 2.474 470 I HA 0.433 4.573 4.170 -0.049 0.000 0.294 470 I C -0.968 175.214 176.117 0.108 0.000 1.005 470 I CA -0.776 60.551 61.300 0.047 0.000 1.113 470 I CB 1.979 40.001 38.000 0.036 0.000 1.289 470 I HN 0.714 nan 8.210 nan 0.000 0.436 471 N N 6.974 125.730 118.700 0.093 0.000 2.609 471 N HA 0.334 5.044 4.740 -0.049 0.000 0.268 471 N C 0.483 175.982 175.510 -0.018 0.000 1.106 471 N CA -0.323 52.741 53.050 0.023 0.000 0.823 471 N CB 1.324 39.857 38.487 0.076 0.000 1.263 471 N HN 0.660 nan 8.380 nan 0.000 0.533 472 I N 2.165 122.666 120.570 -0.116 0.000 2.113 472 I HA -0.394 3.746 4.170 -0.049 0.000 0.242 472 I C 2.316 178.449 176.117 0.027 0.000 1.064 472 I CA 1.784 63.017 61.300 -0.112 0.000 1.320 472 I CB -0.078 37.676 38.000 -0.411 0.000 1.028 472 I HN 0.679 nan 8.210 nan 0.000 0.406 473 E N 1.649 121.844 120.200 -0.010 0.000 2.035 473 E HA -0.342 3.978 4.350 -0.049 0.000 0.204 473 E C 1.956 178.591 176.600 0.057 0.000 1.025 473 E CA 1.879 58.302 56.400 0.037 0.000 0.835 473 E CB -0.386 29.314 29.700 0.001 0.000 0.764 473 E HN 0.190 nan 8.360 nan 0.000 0.457 474 K N 0.696 121.120 120.400 0.040 0.000 2.525 474 K HA -0.036 4.255 4.320 -0.049 0.000 0.192 474 K C -0.576 176.058 176.600 0.057 0.000 1.029 474 K CA 0.771 57.085 56.287 0.046 0.000 1.029 474 K CB -0.069 32.457 32.500 0.042 0.000 0.814 474 K HN 0.280 nan 8.250 nan 0.000 0.503 475 D N 0.418 120.861 120.400 0.071 0.000 2.705 475 D HA -0.234 4.376 4.640 -0.049 0.000 0.240 475 D C -0.670 175.665 176.300 0.058 0.000 1.137 475 D CA 0.874 54.919 54.000 0.076 0.000 0.677 475 D CB -1.515 39.319 40.800 0.056 0.000 1.049 475 D HN 0.305 nan 8.370 nan 0.000 0.427 476 I N 0.909 121.514 120.570 0.059 0.000 2.410 476 I HA 0.399 4.539 4.170 -0.049 0.000 0.286 476 I C 0.407 176.498 176.117 -0.044 0.000 1.009 476 I CA -0.666 60.654 61.300 0.034 0.000 1.111 476 I CB 1.531 39.606 38.000 0.124 0.000 1.262 476 I HN -0.087 nan 8.210 nan 0.000 0.443 477 I N 7.180 127.674 120.570 -0.128 0.000 2.439 477 I HA 0.477 4.617 4.170 -0.049 0.000 0.285 477 I C -0.893 174.992 176.117 -0.386 0.000 1.021 477 I CA -0.669 60.497 61.300 -0.223 0.000 1.091 477 I CB 2.069 40.045 38.000 -0.040 0.000 1.242 477 I HN 0.187 nan 8.210 nan 0.000 0.439 478 V N 7.122 126.562 119.914 -0.791 0.000 2.686 478 V HA 0.571 4.661 4.120 -0.049 0.000 0.306 478 V C -0.841 174.675 176.094 -0.962 0.000 1.065 478 V CA -0.498 61.363 62.300 -0.730 0.000 0.894 478 V CB 2.350 33.699 31.823 -0.789 0.000 1.004 478 V HN 0.498 nan 8.190 nan 0.000 0.424 479 F N 0.000 119.844 119.950 -0.176 0.000 2.286 479 F HA 0.000 4.497 4.527 -0.050 0.000 0.279 479 F CA 0.000 57.931 58.000 -0.115 0.000 1.383 479 F CB 0.000 38.948 39.000 -0.087 0.000 1.145 479 F HN 0.000 nan 8.300 nan 0.000 0.574