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 3erc_1_C 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 0.000 175.555 175.510 0.075 0.000 1.280 12 N CA 0.000 53.085 53.050 0.059 0.000 0.885 12 N CB 0.000 38.525 38.487 0.064 0.000 1.341 13 I N 0.586 121.192 120.570 0.059 0.000 2.462 13 I HA -0.242 3.929 4.170 0.002 0.000 0.259 13 I C 1.942 178.097 176.117 0.063 0.000 1.156 13 I CA 1.733 63.065 61.300 0.054 0.000 1.417 13 I CB -1.719 36.305 38.000 0.040 0.000 1.088 13 I HN 0.643 nan 8.210 nan 0.000 0.442 14 T N 1.110 115.716 114.554 0.087 0.000 2.698 14 T HA -0.125 4.227 4.350 0.002 0.000 0.260 14 T C 2.131 176.907 174.700 0.125 0.000 1.044 14 T CA 0.751 62.900 62.100 0.083 0.000 1.149 14 T CB -0.493 68.446 68.868 0.118 0.000 0.864 14 T HN 0.285 nan 8.240 nan 0.000 0.419 15 L N 0.792 122.190 121.223 0.291 0.000 2.081 15 L HA -0.201 4.141 4.340 0.002 0.000 0.212 15 L C 2.598 179.568 176.870 0.168 0.000 1.080 15 L CA 1.563 56.624 54.840 0.368 0.000 0.754 15 L CB -0.294 41.937 42.059 0.286 0.000 0.893 15 L HN 0.187 nan 8.230 nan 0.000 0.433 16 K N 0.205 120.674 120.400 0.114 0.000 1.988 16 K HA -0.245 4.077 4.320 0.002 0.000 0.221 16 K C 1.968 178.614 176.600 0.077 0.000 1.053 16 K CA 1.694 58.029 56.287 0.080 0.000 0.959 16 K CB -0.691 31.847 32.500 0.063 0.000 0.728 16 K HN 0.296 nan 8.250 nan 0.000 0.447 17 I N 1.486 122.093 120.570 0.062 0.000 2.236 17 I HA -0.278 3.893 4.170 0.002 0.000 0.249 17 I C 2.394 178.556 176.117 0.074 0.000 1.102 17 I CA 1.359 62.692 61.300 0.055 0.000 1.365 17 I CB -1.136 36.870 38.000 0.010 0.000 1.051 17 I HN 0.184 nan 8.210 nan 0.000 0.420 18 I N 0.200 120.800 120.570 0.050 0.000 2.394 18 I HA -0.221 3.950 4.170 0.002 0.000 0.251 18 I C 2.348 178.538 176.117 0.121 0.000 1.136 18 I CA 1.140 62.475 61.300 0.058 0.000 1.425 18 I CB -0.281 37.725 38.000 0.009 0.000 1.079 18 I HN 0.320 nan 8.210 nan 0.000 0.425 19 E N 0.257 120.521 120.200 0.106 0.000 2.140 19 E HA -0.073 4.278 4.350 0.002 0.000 0.191 19 E C 1.997 178.647 176.600 0.083 0.000 0.973 19 E CA 1.043 57.495 56.400 0.088 0.000 0.829 19 E CB 0.049 29.791 29.700 0.070 0.000 0.781 19 E HN 0.363 nan 8.360 nan 0.000 0.466 20 T N 0.514 115.125 114.554 0.095 0.000 2.977 20 T HA -0.162 4.190 4.350 0.002 0.000 0.271 20 T C 1.288 176.056 174.700 0.114 0.000 1.105 20 T CA 1.044 63.197 62.100 0.089 0.000 1.116 20 T CB -0.168 68.756 68.868 0.093 0.000 0.878 20 T HN 0.244 nan 8.240 nan 0.000 0.509 21 Y N 0.462 120.772 120.300 0.016 0.000 2.422 21 Y HA 0.369 4.920 4.550 0.002 0.000 0.291 21 Y C 1.788 177.690 175.900 0.003 0.000 1.144 21 Y CA 0.274 58.380 58.100 0.010 0.000 1.208 21 Y CB -0.080 38.373 38.460 -0.012 0.000 1.195 21 Y HN 0.004 nan 8.280 nan 0.000 0.535 22 L N 0.147 121.424 121.223 0.089 0.000 2.465 22 L HA 0.033 4.374 4.340 0.002 0.000 0.224 22 L C 1.198 178.059 176.870 -0.015 0.000 1.145 22 L CA 1.102 55.956 54.840 0.024 0.000 0.834 22 L CB -1.004 41.109 42.059 0.089 0.000 0.944 22 L HN 0.612 nan 8.230 nan 0.000 0.451 23 G N 1.943 110.733 108.800 -0.017 0.000 2.338 23 G HA2 -0.308 3.653 3.960 0.002 0.000 0.296 23 G HA3 -0.308 3.653 3.960 0.002 0.000 0.296 23 G C 0.185 175.095 174.900 0.017 0.000 1.040 23 G CA 0.899 45.992 45.100 -0.011 0.000 1.004 23 G HN 0.678 nan 8.290 nan 0.000 0.509 24 R N -4.093 116.424 120.500 0.028 0.000 3.214 24 R HA 0.372 4.713 4.340 0.002 0.000 0.283 24 R C -0.871 175.446 176.300 0.029 0.000 0.945 24 R CA -0.798 55.317 56.100 0.025 0.000 0.817 24 R CB 0.089 30.403 30.300 0.025 0.000 1.393 24 R HN 0.553 nan 8.270 nan 0.000 0.523 25 V N 1.666 121.588 119.914 0.013 0.000 2.686 25 V HA 0.415 4.536 4.120 0.002 0.000 0.295 25 V C -1.741 174.366 176.094 0.021 0.000 1.055 25 V CA -1.236 61.077 62.300 0.021 0.000 1.050 25 V CB 0.801 32.627 31.823 0.004 0.000 0.984 25 V HN 0.675 nan 8.190 nan 0.000 0.482 26 P HA 0.240 nan 4.420 nan 0.000 0.285 26 P C -0.161 177.175 177.300 0.060 0.000 1.259 26 P CA -0.240 62.906 63.100 0.076 0.000 0.794 26 P CB 1.321 33.117 31.700 0.160 0.000 0.940 27 S N 1.688 117.405 115.700 0.029 0.000 2.606 27 S HA 0.045 4.516 4.470 0.002 0.000 0.257 27 S C 1.634 176.270 174.600 0.059 0.000 1.327 27 S CA -0.482 57.728 58.200 0.017 0.000 0.984 27 S CB -0.462 62.733 63.200 -0.009 0.000 0.941 27 S HN 0.245 nan 8.310 nan 0.000 0.576 28 V N 1.299 121.233 119.914 0.034 0.000 2.278 28 V HA -0.236 3.885 4.120 0.002 0.000 0.251 28 V C 2.628 178.781 176.094 0.098 0.000 1.062 28 V CA 2.577 64.901 62.300 0.040 0.000 1.038 28 V CB -1.675 30.155 31.823 0.012 0.000 0.646 28 V HN 0.936 nan 8.190 nan 0.000 0.447 29 N N 0.253 119.011 118.700 0.097 0.000 2.124 29 N HA -0.143 4.598 4.740 0.002 0.000 0.189 29 N C 1.803 177.421 175.510 0.180 0.000 1.050 29 N CA 1.741 54.874 53.050 0.140 0.000 0.848 29 N CB -0.347 38.203 38.487 0.106 0.000 1.027 29 N HN 0.515 nan 8.380 nan 0.000 0.435 30 E N -0.919 119.353 120.200 0.120 0.000 2.245 30 E HA -0.352 3.999 4.350 0.002 0.000 0.217 30 E C 1.627 178.279 176.600 0.086 0.000 1.069 30 E CA 1.770 58.218 56.400 0.079 0.000 0.877 30 E CB -0.417 29.310 29.700 0.045 0.000 0.757 30 E HN 0.488 nan 8.360 nan 0.000 0.464 31 Y N 0.687 121.015 120.300 0.046 0.000 2.034 31 Y HA -0.348 4.203 4.550 0.002 0.000 0.269 31 Y C 2.551 178.502 175.900 0.084 0.000 1.125 31 Y CA 2.492 60.622 58.100 0.050 0.000 1.097 31 Y CB -0.777 37.716 38.460 0.056 0.000 0.978 31 Y HN 0.146 nan 8.280 nan 0.000 0.480 32 H N -0.249 118.965 119.070 0.240 0.000 2.330 32 H HA -0.277 4.280 4.556 0.002 0.000 0.290 32 H C 1.994 177.363 175.328 0.069 0.000 1.111 32 H CA 2.831 58.969 56.048 0.151 0.000 1.226 32 H CB -0.308 29.544 29.762 0.152 0.000 1.355 32 H HN 0.290 nan 8.280 nan 0.000 0.485 33 M N -0.119 119.509 119.600 0.046 0.000 2.315 33 M HA -0.144 4.337 4.480 0.002 0.000 0.264 33 M C 2.667 179.039 176.300 0.120 0.000 1.075 33 M CA 1.496 56.872 55.300 0.127 0.000 1.093 33 M CB -1.329 31.446 32.600 0.292 0.000 1.251 33 M HN 0.347 nan 8.290 nan 0.000 0.449 34 L N -0.003 121.149 121.223 -0.119 0.000 2.187 34 L HA -0.229 4.113 4.340 0.002 0.000 0.213 34 L C 2.500 179.232 176.870 -0.231 0.000 1.100 34 L CA 1.148 55.823 54.840 -0.276 0.000 0.765 34 L CB -1.018 40.819 42.059 -0.371 0.000 0.904 34 L HN 0.454 nan 8.230 nan 0.000 0.437 35 K N 0.889 121.097 120.400 -0.320 0.000 2.148 35 K HA -0.331 3.990 4.320 0.002 0.000 0.213 35 K C 2.283 178.764 176.600 -0.198 0.000 1.050 35 K CA 2.328 58.386 56.287 -0.381 0.000 0.932 35 K CB -0.167 32.112 32.500 -0.368 0.000 0.717 35 K HN 0.513 nan 8.250 nan 0.000 0.462 36 S N 0.582 116.207 115.700 -0.125 0.000 2.353 36 S HA -0.150 4.321 4.470 0.002 0.000 0.222 36 S C 1.159 175.727 174.600 -0.054 0.000 1.035 36 S CA 0.756 58.916 58.200 -0.066 0.000 1.025 36 S CB -0.330 62.856 63.200 -0.023 0.000 0.902 36 S HN 0.319 nan 8.310 nan 0.000 0.440 37 Q N 2.339 122.111 119.800 -0.046 0.000 2.892 37 Q HA 0.438 4.779 4.340 0.002 0.000 0.237 37 Q C 1.222 177.142 176.000 -0.133 0.000 1.157 37 Q CA 0.396 56.151 55.803 -0.080 0.000 0.939 37 Q CB -1.046 27.624 28.738 -0.113 0.000 1.715 37 Q HN 0.622 nan 8.270 nan 0.000 0.451 38 A N 1.444 124.206 122.820 -0.097 0.000 3.002 38 A HA -0.216 4.105 4.320 0.002 0.000 0.169 38 A C 1.859 179.394 177.584 -0.082 0.000 0.967 38 A CA 1.263 53.248 52.037 -0.086 0.000 1.052 38 A CB -0.338 18.630 19.000 -0.054 0.000 0.833 38 A HN 0.502 nan 8.150 nan 0.000 0.565 39 R N -0.635 119.834 120.500 -0.051 0.000 2.133 39 R HA -0.207 4.134 4.340 0.002 0.000 0.247 39 R C 2.047 178.317 176.300 -0.050 0.000 1.151 39 R CA 1.871 57.951 56.100 -0.034 0.000 0.971 39 R CB -0.533 29.757 30.300 -0.017 0.000 0.866 39 R HN 0.727 nan 8.270 nan 0.000 0.447 40 N N 0.285 118.943 118.700 -0.070 0.000 2.027 40 N HA -0.226 4.515 4.740 0.002 0.000 0.200 40 N C 1.632 177.066 175.510 -0.127 0.000 1.042 40 N CA 1.850 54.848 53.050 -0.086 0.000 0.871 40 N CB -0.275 38.157 38.487 -0.092 0.000 1.063 40 N HN 0.209 nan 8.380 nan 0.000 0.438 41 I N 0.384 120.819 120.570 -0.225 0.000 2.252 41 I HA -0.255 3.916 4.170 0.002 0.000 0.245 41 I C 2.575 178.616 176.117 -0.126 0.000 1.102 41 I CA 0.960 62.030 61.300 -0.384 0.000 1.385 41 I CB -0.302 37.338 38.000 -0.600 0.000 1.064 41 I HN 0.307 nan 8.210 nan 0.000 0.414 42 Q N 1.514 121.275 119.800 -0.064 0.000 1.993 42 Q HA -0.254 4.087 4.340 0.002 0.000 0.202 42 Q C 2.215 178.254 176.000 0.065 0.000 0.984 42 Q CA 1.822 57.636 55.803 0.019 0.000 0.837 42 Q CB 0.016 28.759 28.738 0.010 0.000 0.902 42 Q HN 0.427 nan 8.270 nan 0.000 0.423 43 K N 0.329 120.755 120.400 0.042 0.000 2.034 43 K HA -0.188 4.133 4.320 0.002 0.000 0.214 43 K C 2.233 178.908 176.600 0.126 0.000 1.051 43 K CA 1.851 58.181 56.287 0.073 0.000 0.931 43 K CB -0.430 32.085 32.500 0.026 0.000 0.715 43 K HN 0.300 nan 8.250 nan 0.000 0.446 44 I N 1.133 121.757 120.570 0.091 0.000 2.181 44 I HA -0.386 3.785 4.170 0.002 0.000 0.247 44 I C 2.241 178.565 176.117 0.346 0.000 1.081 44 I CA 1.623 63.030 61.300 0.179 0.000 1.340 44 I CB -0.807 37.334 38.000 0.235 0.000 1.036 44 I HN 0.327 nan 8.210 nan 0.000 0.417 45 T N 0.669 115.398 114.554 0.292 0.000 2.643 45 T HA -0.058 4.293 4.350 0.002 0.000 0.256 45 T C 1.338 176.173 174.700 0.226 0.000 1.061 45 T CA 0.957 63.217 62.100 0.266 0.000 1.163 45 T CB -0.460 68.540 68.868 0.219 0.000 0.865 45 T HN 0.114 nan 8.240 nan 0.000 0.407 46 V N 2.516 122.538 119.914 0.181 0.000 3.016 46 V HA 0.186 4.307 4.120 0.002 0.000 0.344 46 V C -0.249 175.969 176.094 0.207 0.000 1.457 46 V CA 0.115 62.502 62.300 0.145 0.000 1.568 46 V CB -1.970 29.916 31.823 0.105 0.000 1.224 46 V HN 0.364 nan 8.190 nan 0.000 0.450 47 F N 1.506 121.493 119.950 0.061 0.000 2.477 47 F HA 0.490 5.019 4.527 0.002 0.000 0.335 47 F C 0.102 175.917 175.800 0.025 0.000 1.130 47 F CA -1.396 56.642 58.000 0.064 0.000 0.948 47 F CB 1.007 40.074 39.000 0.112 0.000 1.154 47 F HN 0.098 nan 8.300 nan 0.000 0.439 48 N N 5.812 124.186 118.700 -0.543 0.000 2.434 48 N HA -0.025 4.716 4.740 0.002 0.000 0.268 48 N C 0.728 175.796 175.510 -0.736 0.000 1.256 48 N CA 0.264 53.016 53.050 -0.497 0.000 0.914 48 N CB 0.856 39.147 38.487 -0.328 0.000 1.088 48 N HN 0.672 nan 8.380 nan 0.000 0.478 49 K N 3.188 123.318 120.400 -0.450 0.000 2.044 49 K HA -0.058 4.263 4.320 0.002 0.000 0.204 49 K C 1.002 177.452 176.600 -0.250 0.000 1.049 49 K CA 0.816 56.840 56.287 -0.438 0.000 0.945 49 K CB -0.244 32.015 32.500 -0.402 0.000 0.724 49 K HN 0.579 nan 8.250 nan 0.000 0.440 50 D N 1.710 121.998 120.400 -0.187 0.000 2.242 50 D HA -0.217 4.424 4.640 0.002 0.000 0.193 50 D C 2.094 178.367 176.300 -0.045 0.000 1.005 50 D CA 1.482 55.422 54.000 -0.100 0.000 0.856 50 D CB -0.572 40.176 40.800 -0.086 0.000 1.001 50 D HN 0.132 nan 8.370 nan 0.000 0.452 51 I N 0.315 120.840 120.570 -0.074 0.000 2.227 51 I HA -0.329 3.842 4.170 0.002 0.000 0.250 51 I C 2.396 178.548 176.117 0.058 0.000 1.087 51 I CA 1.068 62.349 61.300 -0.031 0.000 1.352 51 I CB -0.350 37.598 38.000 -0.087 0.000 1.043 51 I HN -0.049 nan 8.210 nan 0.000 0.425 52 F N 1.371 121.253 119.950 -0.112 0.000 2.060 52 F HA -0.158 4.370 4.527 0.002 0.000 0.295 52 F C 2.450 178.254 175.800 0.007 0.000 1.120 52 F CA 1.504 59.503 58.000 -0.001 0.000 1.205 52 F CB -0.783 38.190 39.000 -0.046 0.000 0.986 52 F HN -0.240 nan 8.300 nan 0.000 0.470 53 V N 0.476 120.560 119.914 0.283 0.000 2.363 53 V HA -0.384 3.737 4.120 0.002 0.000 0.254 53 V C 2.476 178.657 176.094 0.144 0.000 1.074 53 V CA 2.386 64.764 62.300 0.130 0.000 1.069 53 V CB -1.378 30.436 31.823 -0.015 0.000 0.659 53 V HN 0.573 nan 8.190 nan 0.000 0.455 54 S N -1.198 114.577 115.700 0.125 0.000 2.478 54 S HA 0.105 4.577 4.470 0.002 0.000 0.222 54 S C 1.803 176.489 174.600 0.142 0.000 1.008 54 S CA 0.567 58.831 58.200 0.105 0.000 0.928 54 S CB -0.219 63.019 63.200 0.064 0.000 0.781 54 S HN 0.519 nan 8.310 nan 0.000 0.518 55 L N 1.093 122.424 121.223 0.180 0.000 2.131 55 L HA 0.051 4.393 4.340 0.002 0.000 0.206 55 L C 2.413 179.451 176.870 0.280 0.000 1.087 55 L CA 0.645 55.611 54.840 0.210 0.000 0.767 55 L CB -0.481 41.714 42.059 0.227 0.000 0.917 55 L HN 0.234 nan 8.230 nan 0.000 0.441 56 V N -0.110 119.981 119.914 0.296 0.000 2.667 56 V HA -0.224 3.897 4.120 0.002 0.000 0.252 56 V C 2.370 178.601 176.094 0.229 0.000 1.065 56 V CA 1.477 63.952 62.300 0.291 0.000 1.083 56 V CB -0.459 31.581 31.823 0.362 0.000 0.692 56 V HN 0.408 nan 8.190 nan 0.000 0.468 57 K N 0.479 120.996 120.400 0.194 0.000 1.984 57 K HA -0.188 4.133 4.320 0.002 0.000 0.209 57 K C 2.246 178.949 176.600 0.173 0.000 1.046 57 K CA 1.529 57.908 56.287 0.154 0.000 0.934 57 K CB -0.265 32.303 32.500 0.113 0.000 0.717 57 K HN 0.270 nan 8.250 nan 0.000 0.438 58 K N 1.339 121.840 120.400 0.168 0.000 2.218 58 K HA -0.235 4.086 4.320 0.002 0.000 0.205 58 K C 1.684 178.421 176.600 0.229 0.000 1.046 58 K CA 1.732 58.118 56.287 0.165 0.000 0.933 58 K CB -0.079 32.506 32.500 0.142 0.000 0.728 58 K HN 0.219 nan 8.250 nan 0.000 0.454 59 N N -0.194 118.683 118.700 0.294 0.000 2.197 59 N HA -0.154 4.588 4.740 0.002 0.000 0.184 59 N C 1.762 177.574 175.510 0.504 0.000 1.030 59 N CA 0.346 53.659 53.050 0.439 0.000 0.851 59 N CB 0.005 38.739 38.487 0.412 0.000 1.003 59 N HN -0.044 nan 8.380 nan 0.000 0.430 60 K N 1.289 121.920 120.400 0.385 0.000 2.056 60 K HA -0.219 4.102 4.320 0.002 0.000 0.225 60 K C -0.152 176.673 176.600 0.374 0.000 1.053 60 K CA 1.649 58.161 56.287 0.375 0.000 0.966 60 K CB -0.470 32.159 32.500 0.214 0.000 0.735 60 K HN 0.303 nan 8.250 nan 0.000 0.455 61 K N 1.002 121.547 120.400 0.242 0.000 2.171 61 K HA 0.084 4.405 4.320 0.002 0.000 0.274 61 K C 0.824 177.492 176.600 0.113 0.000 1.110 61 K CA -0.029 56.350 56.287 0.153 0.000 0.952 61 K CB 0.896 33.457 32.500 0.102 0.000 1.309 61 K HN 0.160 nan 8.250 nan 0.000 0.414 62 R N 0.966 121.498 120.500 0.053 0.000 1.588 62 R HA -0.030 4.312 4.340 0.002 0.000 0.030 62 R C -0.069 175.904 176.300 -0.545 0.000 0.818 62 R CA 0.602 56.557 56.100 -0.242 0.000 3.474 62 R CB -0.127 30.056 30.300 -0.195 0.000 0.772 62 R HN 0.489 nan 8.270 nan 0.000 0.576 63 F N -1.272 118.630 119.950 -0.079 0.000 2.876 63 F HA 0.409 4.937 4.527 0.002 0.000 0.344 63 F C 0.506 175.816 175.800 -0.815 0.000 1.029 63 F CA 0.002 57.743 58.000 -0.432 0.000 1.154 63 F CB 0.599 39.277 39.000 -0.537 0.000 1.040 63 F HN -0.150 nan 8.300 nan 0.000 0.576 64 F N -0.338 119.760 119.950 0.246 0.000 2.790 64 F HA 0.226 4.754 4.527 0.002 0.000 0.371 64 F C 1.694 177.560 175.800 0.110 0.000 1.293 64 F CA -0.427 57.669 58.000 0.159 0.000 1.205 64 F CB -0.239 38.857 39.000 0.159 0.000 1.047 64 F HN -0.105 nan 8.300 nan 0.000 0.510 65 S N -0.717 115.079 115.700 0.160 0.000 2.399 65 S HA -0.205 4.267 4.470 0.002 0.000 0.231 65 S C 1.093 175.754 174.600 0.102 0.000 1.022 65 S CA 1.376 59.645 58.200 0.113 0.000 0.983 65 S CB -0.481 62.748 63.200 0.047 0.000 0.803 65 S HN 0.539 nan 8.310 nan 0.000 0.480 66 D N 1.887 122.343 120.400 0.094 0.000 3.032 66 D HA 0.237 4.879 4.640 0.002 0.000 0.241 66 D C -0.297 176.065 176.300 0.103 0.000 1.196 66 D CA -0.223 53.825 54.000 0.079 0.000 0.927 66 D CB 0.023 40.855 40.800 0.054 0.000 1.129 66 D HN 0.236 nan 8.370 nan 0.000 0.458 67 V N 0.970 120.954 119.914 0.117 0.000 2.864 67 V HA 0.175 4.296 4.120 0.002 0.000 0.314 67 V C 0.584 176.724 176.094 0.075 0.000 1.073 67 V CA -1.130 61.237 62.300 0.112 0.000 0.956 67 V CB 2.032 33.947 31.823 0.153 0.000 1.023 67 V HN 0.233 nan 8.190 nan 0.000 0.435 68 N N 2.771 121.507 118.700 0.059 0.000 2.878 68 N HA 0.084 4.826 4.740 0.002 0.000 0.282 68 N C 0.152 175.682 175.510 0.034 0.000 1.284 68 N CA 0.004 53.079 53.050 0.040 0.000 1.053 68 N CB 0.032 38.538 38.487 0.031 0.000 1.382 68 N HN 0.887 nan 8.380 nan 0.000 0.529 69 T N -2.761 111.817 114.554 0.040 0.000 2.901 69 T HA 0.625 4.976 4.350 0.002 0.000 0.293 69 T C 0.041 174.758 174.700 0.029 0.000 1.084 69 T CA -0.897 61.221 62.100 0.029 0.000 1.008 69 T CB 2.061 70.947 68.868 0.030 0.000 1.170 69 T HN 0.103 nan 8.240 nan 0.000 0.509 70 S N -0.137 115.573 115.700 0.017 0.000 2.600 70 S HA 0.724 5.195 4.470 0.002 0.000 0.300 70 S C 1.491 176.096 174.600 0.009 0.000 1.087 70 S CA -0.455 57.754 58.200 0.015 0.000 0.965 70 S CB 1.396 64.600 63.200 0.007 0.000 1.089 70 S HN 1.207 nan 8.310 nan 0.000 0.496 71 A N 1.707 124.535 122.820 0.014 0.000 1.948 71 A HA -0.050 4.271 4.320 0.002 0.000 0.220 71 A C 2.262 179.842 177.584 -0.008 0.000 1.177 71 A CA 2.268 54.311 52.037 0.010 0.000 0.636 71 A CB -1.322 17.687 19.000 0.015 0.000 0.815 71 A HN 0.914 nan 8.150 nan 0.000 0.449 72 S N -1.485 114.208 115.700 -0.012 0.000 2.446 72 S HA -0.050 4.421 4.470 0.002 0.000 0.225 72 S C 1.907 176.487 174.600 -0.033 0.000 1.016 72 S CA 1.040 59.226 58.200 -0.023 0.000 0.943 72 S CB -0.204 62.986 63.200 -0.018 0.000 0.786 72 S HN 0.711 nan 8.310 nan 0.000 0.508 73 E N 0.667 120.851 120.200 -0.027 0.000 2.016 73 E HA -0.086 4.266 4.350 0.002 0.000 0.190 73 E C 1.862 178.429 176.600 -0.056 0.000 0.985 73 E CA 1.102 57.482 56.400 -0.034 0.000 0.802 73 E CB -0.168 29.521 29.700 -0.019 0.000 0.762 73 E HN 0.340 nan 8.360 nan 0.000 0.448 74 I N 1.938 122.478 120.570 -0.050 0.000 2.076 74 I HA -0.310 3.861 4.170 0.002 0.000 0.237 74 I C 2.598 178.631 176.117 -0.140 0.000 1.059 74 I CA 1.663 62.915 61.300 -0.080 0.000 1.317 74 I CB -1.258 36.724 38.000 -0.030 0.000 1.037 74 I HN 0.265 nan 8.210 nan 0.000 0.398 75 K N 0.454 120.795 120.400 -0.098 0.000 2.148 75 K HA -0.330 3.991 4.320 0.002 0.000 0.213 75 K C 1.830 178.337 176.600 -0.155 0.000 1.050 75 K CA 2.557 58.775 56.287 -0.114 0.000 0.932 75 K CB -0.215 32.243 32.500 -0.069 0.000 0.717 75 K HN 0.294 nan 8.250 nan 0.000 0.462 76 D N -0.283 120.040 120.400 -0.128 0.000 2.088 76 D HA -0.149 4.492 4.640 0.002 0.000 0.196 76 D C 1.739 177.931 176.300 -0.180 0.000 0.983 76 D CA 1.728 55.655 54.000 -0.121 0.000 0.846 76 D CB -0.091 40.659 40.800 -0.084 0.000 0.992 76 D HN 0.202 nan 8.370 nan 0.000 0.448 77 R N -0.026 120.349 120.500 -0.207 0.000 2.293 77 R HA -0.266 4.076 4.340 0.002 0.000 0.245 77 R C 2.568 178.569 176.300 -0.498 0.000 1.105 77 R CA 2.151 58.071 56.100 -0.300 0.000 0.916 77 R CB -1.131 28.942 30.300 -0.379 0.000 0.963 77 R HN 0.375 nan 8.270 nan 0.000 0.429 78 I N 0.764 120.830 120.570 -0.841 0.000 2.068 78 I HA -0.371 3.800 4.170 0.002 0.000 0.238 78 I C 2.541 178.569 176.117 -0.147 0.000 1.046 78 I CA 1.859 62.637 61.300 -0.870 0.000 1.306 78 I CB -0.538 37.052 38.000 -0.684 0.000 1.023 78 I HN 0.193 nan 8.210 nan 0.000 0.399 79 L N -0.178 120.950 121.223 -0.158 0.000 1.989 79 L HA -0.243 4.099 4.340 0.002 0.000 0.211 79 L C 2.740 179.643 176.870 0.054 0.000 1.071 79 L CA 1.591 56.409 54.840 -0.038 0.000 0.749 79 L CB -0.926 41.078 42.059 -0.092 0.000 0.890 79 L HN 0.245 nan 8.230 nan 0.000 0.431 80 S N -1.101 114.590 115.700 -0.015 0.000 2.400 80 S HA -0.298 4.174 4.470 0.002 0.000 0.234 80 S C 2.002 176.637 174.600 0.058 0.000 1.049 80 S CA 1.729 59.929 58.200 -0.001 0.000 1.039 80 S CB -0.353 62.830 63.200 -0.029 0.000 0.856 80 S HN 0.458 nan 8.310 nan 0.000 0.465 81 Y N 0.573 120.878 120.300 0.010 0.000 2.153 81 Y HA 0.133 4.685 4.550 0.002 0.000 0.289 81 Y C 1.488 177.384 175.900 -0.007 0.000 1.119 81 Y CA 1.338 59.458 58.100 0.033 0.000 1.116 81 Y CB -0.639 37.912 38.460 0.151 0.000 1.004 81 Y HN 0.299 nan 8.280 nan 0.000 0.501 82 F N 0.263 120.232 119.950 0.031 0.000 2.754 82 F HA -0.079 4.450 4.527 0.002 0.000 0.298 82 F C 2.128 177.839 175.800 -0.149 0.000 1.234 82 F CA 1.062 59.030 58.000 -0.053 0.000 1.460 82 F CB -0.694 38.309 39.000 0.004 0.000 1.120 82 F HN 0.155 nan 8.300 nan 0.000 0.592 83 S N -0.851 114.831 115.700 -0.029 0.000 2.526 83 S HA 0.011 4.482 4.470 0.002 0.000 0.220 83 S C 1.672 176.172 174.600 -0.166 0.000 1.017 83 S CA -0.476 57.671 58.200 -0.089 0.000 0.930 83 S CB -0.259 62.911 63.200 -0.050 0.000 0.856 83 S HN 0.487 nan 8.310 nan 0.000 0.497 84 K N 0.932 121.191 120.400 -0.235 0.000 2.504 84 K HA 0.006 4.328 4.320 0.002 0.000 0.195 84 K C 1.153 177.603 176.600 -0.250 0.000 1.036 84 K CA 0.711 56.849 56.287 -0.249 0.000 0.984 84 K CB -0.293 32.025 32.500 -0.303 0.000 0.788 84 K HN 0.255 nan 8.250 nan 0.000 0.488 85 Q N 1.109 120.725 119.800 -0.307 0.000 2.170 85 Q HA -0.068 4.273 4.340 0.002 0.000 0.203 85 Q C 1.656 177.553 176.000 -0.172 0.000 0.976 85 Q CA 2.071 57.679 55.803 -0.324 0.000 0.858 85 Q CB -0.556 27.706 28.738 -0.793 0.000 0.907 85 Q HN 0.356 nan 8.270 nan 0.000 0.433 86 T N 0.166 114.628 114.554 -0.153 0.000 3.023 86 T HA -0.064 4.287 4.350 0.002 0.000 0.266 86 T C 1.139 175.831 174.700 -0.013 0.000 1.093 86 T CA 0.990 63.067 62.100 -0.039 0.000 1.129 86 T CB 0.044 68.882 68.868 -0.050 0.000 0.899 86 T HN 0.193 nan 8.240 nan 0.000 0.491 87 Q N 0.538 120.223 119.800 -0.191 0.000 2.396 87 Q HA 0.211 4.552 4.340 0.002 0.000 0.220 87 Q C 0.864 176.418 176.000 -0.743 0.000 0.900 87 Q CA 0.435 55.968 55.803 -0.450 0.000 0.925 87 Q CB -0.169 28.387 28.738 -0.304 0.000 1.065 87 Q HN 0.236 nan 8.270 nan 0.000 0.535 88 T N 1.262 115.602 114.554 -0.358 0.000 2.769 88 T HA 0.104 4.455 4.350 0.002 0.000 0.293 88 T C 0.046 174.749 174.700 0.005 0.000 0.931 88 T CA 0.291 62.257 62.100 -0.224 0.000 1.139 88 T CB -0.010 68.791 68.868 -0.111 0.000 0.881 88 T HN 0.288 nan 8.240 nan 0.000 0.532 89 Y N 1.062 121.351 120.300 -0.018 0.000 2.481 89 Y HA 0.230 4.781 4.550 0.002 0.000 0.247 89 Y C 1.516 177.420 175.900 0.007 0.000 1.151 89 Y CA -0.962 57.134 58.100 -0.007 0.000 1.238 89 Y CB 0.645 39.104 38.460 -0.003 0.000 1.179 89 Y HN 0.457 nan 8.280 nan 0.000 0.524 90 N N 2.901 121.685 118.700 0.140 0.000 2.415 90 N HA 0.021 4.762 4.740 0.002 0.000 0.246 90 N C 1.234 176.807 175.510 0.105 0.000 1.078 90 N CA 0.035 53.148 53.050 0.106 0.000 0.942 90 N CB 0.589 39.120 38.487 0.073 0.000 1.140 90 N HN 0.256 nan 8.380 nan 0.000 0.501 91 I N 2.389 123.031 120.570 0.120 0.000 2.229 91 I HA -0.214 3.958 4.170 0.002 0.000 0.250 91 I C 1.965 178.236 176.117 0.257 0.000 1.096 91 I CA 1.503 62.890 61.300 0.144 0.000 1.358 91 I CB -2.047 36.077 38.000 0.207 0.000 1.047 91 I HN 0.439 nan 8.210 nan 0.000 0.422 92 G N 1.446 110.379 108.800 0.221 0.000 2.453 92 G HA2 -0.225 3.736 3.960 0.002 0.000 0.215 92 G HA3 -0.225 3.736 3.960 0.002 0.000 0.215 92 G C 1.759 176.770 174.900 0.185 0.000 1.201 92 G CA 0.721 45.953 45.100 0.220 0.000 0.784 92 G HN 0.424 nan 8.290 nan 0.000 0.545 93 K N -0.039 120.429 120.400 0.115 0.000 2.103 93 K HA 0.006 4.327 4.320 0.002 0.000 0.207 93 K C 2.530 179.170 176.600 0.066 0.000 1.048 93 K CA 0.713 57.047 56.287 0.078 0.000 0.930 93 K CB -0.311 32.211 32.500 0.037 0.000 0.716 93 K HN 0.264 nan 8.250 nan 0.000 0.444 94 L N -0.174 121.081 121.223 0.052 0.000 1.955 94 L HA -0.214 4.127 4.340 0.002 0.000 0.213 94 L C 2.302 179.167 176.870 -0.009 0.000 1.072 94 L CA 1.441 56.276 54.840 -0.008 0.000 0.755 94 L CB -0.560 41.450 42.059 -0.081 0.000 0.888 94 L HN 0.046 nan 8.230 nan 0.000 0.432 95 F N 0.171 120.141 119.950 0.033 0.000 2.147 95 F HA -0.299 4.229 4.527 0.002 0.000 0.301 95 F C 2.672 178.486 175.800 0.024 0.000 1.084 95 F CA 1.947 59.954 58.000 0.011 0.000 1.268 95 F CB -1.083 37.919 39.000 0.002 0.000 1.009 95 F HN 0.080 nan 8.300 nan 0.000 0.486 96 T N 0.401 115.089 114.554 0.222 0.000 2.708 96 T HA -0.153 4.199 4.350 0.002 0.000 0.266 96 T C 2.056 176.840 174.700 0.141 0.000 1.037 96 T CA 1.700 63.898 62.100 0.162 0.000 1.146 96 T CB -0.455 68.493 68.868 0.133 0.000 0.865 96 T HN 0.204 nan 8.240 nan 0.000 0.435 97 I N 0.504 121.134 120.570 0.100 0.000 2.676 97 I HA -0.018 4.153 4.170 0.002 0.000 0.259 97 I C 2.061 178.232 176.117 0.089 0.000 1.194 97 I CA 0.882 62.228 61.300 0.077 0.000 1.473 97 I CB -0.478 37.476 38.000 -0.078 0.000 1.096 97 I HN 0.213 nan 8.210 nan 0.000 0.443 98 I N 0.691 121.313 120.570 0.086 0.000 2.353 98 I HA -0.217 3.954 4.170 0.002 0.000 0.248 98 I C 2.657 178.799 176.117 0.043 0.000 1.119 98 I CA 1.262 62.594 61.300 0.054 0.000 1.417 98 I CB -0.387 37.579 38.000 -0.057 0.000 1.078 98 I HN 0.306 nan 8.210 nan 0.000 0.421 99 E N 1.423 121.671 120.200 0.080 0.000 2.150 99 E HA -0.181 4.170 4.350 0.002 0.000 0.193 99 E C 2.285 178.926 176.600 0.069 0.000 0.985 99 E CA 1.010 57.451 56.400 0.068 0.000 0.814 99 E CB 0.142 29.895 29.700 0.088 0.000 0.752 99 E HN 0.494 nan 8.360 nan 0.000 0.466 100 L N 0.219 121.516 121.223 0.122 0.000 2.162 100 L HA -0.088 4.254 4.340 0.002 0.000 0.205 100 L C 2.630 179.501 176.870 0.000 0.000 1.086 100 L CA 0.627 55.567 54.840 0.167 0.000 0.778 100 L CB -0.223 42.067 42.059 0.386 0.000 0.928 100 L HN 0.061 nan 8.230 nan 0.000 0.446 101 Q N -0.367 119.432 119.800 -0.002 0.000 2.170 101 Q HA -0.160 4.181 4.340 0.002 0.000 0.203 101 Q C 2.350 178.264 176.000 -0.143 0.000 0.976 101 Q CA 1.677 57.371 55.803 -0.181 0.000 0.858 101 Q CB -0.076 28.576 28.738 -0.144 0.000 0.907 101 Q HN 0.426 nan 8.270 nan 0.000 0.433 102 S N 0.151 115.805 115.700 -0.076 0.000 2.423 102 S HA -0.087 4.384 4.470 0.002 0.000 0.231 102 S C 2.089 176.639 174.600 -0.083 0.000 1.014 102 S CA 0.827 58.979 58.200 -0.079 0.000 0.965 102 S CB -0.060 63.112 63.200 -0.048 0.000 0.785 102 S HN 0.147 nan 8.310 nan 0.000 0.495 103 V N 2.393 122.262 119.914 -0.076 0.000 2.307 103 V HA -0.158 3.963 4.120 0.002 0.000 0.245 103 V C 2.172 178.224 176.094 -0.070 0.000 1.045 103 V CA 1.458 63.726 62.300 -0.055 0.000 1.024 103 V CB -0.837 30.972 31.823 -0.023 0.000 0.651 103 V HN 0.412 nan 8.190 nan 0.000 0.449 104 L N -0.252 120.876 121.223 -0.160 0.000 1.943 104 L HA -0.180 4.162 4.340 0.002 0.000 0.215 104 L C 2.531 179.436 176.870 0.059 0.000 1.074 104 L CA 1.582 56.412 54.840 -0.018 0.000 0.759 104 L CB -1.107 40.958 42.059 0.010 0.000 0.888 104 L HN 0.161 nan 8.230 nan 0.000 0.433 105 V N 0.167 120.011 119.914 -0.118 0.000 2.311 105 V HA -0.367 3.754 4.120 0.002 0.000 0.256 105 V C 2.549 178.503 176.094 -0.233 0.000 1.077 105 V CA 2.658 64.662 62.300 -0.492 0.000 1.067 105 V CB -1.257 30.215 31.823 -0.584 0.000 0.659 105 V HN 0.776 nan 8.190 nan 0.000 0.451 106 T N -3.586 110.911 114.554 -0.095 0.000 3.034 106 T HA -0.039 4.312 4.350 0.002 0.000 0.248 106 T C 1.672 176.380 174.700 0.013 0.000 1.040 106 T CA 1.077 63.160 62.100 -0.029 0.000 1.107 106 T CB -0.005 68.847 68.868 -0.028 0.000 0.932 106 T HN 0.606 nan 8.240 nan 0.000 0.474 107 T N -1.568 113.001 114.554 0.026 0.000 3.023 107 T HA 0.130 4.481 4.350 0.002 0.000 0.249 107 T C 1.714 176.446 174.700 0.053 0.000 1.050 107 T CA 0.099 62.223 62.100 0.040 0.000 1.088 107 T CB -0.774 68.120 68.868 0.042 0.000 0.946 107 T HN 0.207 nan 8.240 nan 0.000 0.480 108 Y N 3.069 123.350 120.300 -0.031 0.000 2.102 108 Y HA -0.216 4.335 4.550 0.002 0.000 0.280 108 Y C 2.433 178.300 175.900 -0.054 0.000 1.178 108 Y CA 2.040 60.097 58.100 -0.071 0.000 1.146 108 Y CB -1.049 37.297 38.460 -0.189 0.000 0.968 108 Y HN 0.231 nan 8.280 nan 0.000 0.504 109 T N 0.456 114.907 114.554 -0.173 0.000 2.569 109 T HA -0.199 4.152 4.350 0.002 0.000 0.263 109 T C 1.365 175.973 174.700 -0.154 0.000 1.074 109 T CA 1.835 63.815 62.100 -0.201 0.000 1.176 109 T CB -0.548 68.309 68.868 -0.018 0.000 0.863 109 T HN 0.386 nan 8.240 nan 0.000 0.410 110 D N 1.031 121.403 120.400 -0.046 0.000 2.116 110 D HA -0.085 4.557 4.640 0.002 0.000 0.193 110 D C 2.023 178.371 176.300 0.079 0.000 0.998 110 D CA 0.920 54.928 54.000 0.013 0.000 0.836 110 D CB -0.339 40.478 40.800 0.028 0.000 0.951 110 D HN 0.280 nan 8.370 nan 0.000 0.449 111 I N -0.457 120.145 120.570 0.053 0.000 2.400 111 I HA -0.012 4.160 4.170 0.002 0.000 0.248 111 I C 2.292 178.585 176.117 0.292 0.000 1.109 111 I CA 0.745 62.129 61.300 0.141 0.000 1.425 111 I CB -0.647 37.420 38.000 0.112 0.000 1.094 111 I HN 0.048 nan 8.210 nan 0.000 0.425 112 L N -0.412 120.810 121.223 -0.002 0.000 2.488 112 L HA 0.227 4.569 4.340 0.002 0.000 0.186 112 L C 2.542 179.239 176.870 -0.288 0.000 1.124 112 L CA 0.871 55.663 54.840 -0.079 0.000 0.838 112 L CB -0.961 41.032 42.059 -0.110 0.000 1.107 112 L HN 0.164 nan 8.230 nan 0.000 0.494 113 G N 0.428 108.767 108.800 -0.768 0.000 2.606 113 G HA2 -0.321 3.641 3.960 0.002 0.000 0.221 113 G HA3 -0.321 3.641 3.960 0.002 0.000 0.221 113 G C 1.542 176.331 174.900 -0.184 0.000 1.152 113 G CA 1.484 46.267 45.100 -0.528 0.000 0.765 113 G HN 0.172 nan 8.290 nan 0.000 0.595 114 V N 1.073 120.899 119.914 -0.147 0.000 2.311 114 V HA -0.302 3.819 4.120 0.002 0.000 0.256 114 V C 2.929 178.998 176.094 -0.043 0.000 1.077 114 V CA 2.036 64.286 62.300 -0.084 0.000 1.067 114 V CB -0.562 31.200 31.823 -0.102 0.000 0.659 114 V HN 0.460 nan 8.190 nan 0.000 0.451 115 L N 0.447 121.663 121.223 -0.012 0.000 1.987 115 L HA -0.242 4.100 4.340 0.002 0.000 0.230 115 L C 2.032 178.999 176.870 0.163 0.000 1.089 115 L CA 2.355 57.250 54.840 0.091 0.000 0.802 115 L CB -1.373 40.748 42.059 0.102 0.000 0.905 115 L HN 0.620 nan 8.230 nan 0.000 0.441 116 T N -0.965 113.699 114.554 0.183 0.000 4.750 116 T HA 0.388 4.739 4.350 0.002 0.000 0.216 116 T C -0.042 174.710 174.700 0.086 0.000 0.791 116 T CA 0.154 62.362 62.100 0.179 0.000 1.057 116 T CB -1.098 67.886 68.868 0.194 0.000 1.433 116 T HN 0.236 nan 8.240 nan 0.000 1.019 131 V N 1.039 120.961 119.914 0.013 0.000 2.331 131 V HA 0.048 4.169 4.120 0.002 0.000 0.242 131 V C 2.610 178.733 176.094 0.049 0.000 1.034 131 V CA 2.575 64.903 62.300 0.046 0.000 1.027 131 V CB -1.813 30.041 31.823 0.053 0.000 0.667 131 V HN 0.477 nan 8.190 nan 0.000 0.457 132 T N -0.805 113.770 114.554 0.036 0.000 2.718 132 T HA -0.393 3.958 4.350 0.002 0.000 0.266 132 T C 1.988 176.707 174.700 0.032 0.000 1.033 132 T CA 2.293 64.412 62.100 0.032 0.000 1.151 132 T CB -1.215 67.666 68.868 0.022 0.000 0.853 132 T HN 0.637 nan 8.240 nan 0.000 0.466 133 S N 1.322 117.042 115.700 0.034 0.000 2.425 133 S HA -0.286 4.185 4.470 0.002 0.000 0.256 133 S C 1.820 176.441 174.600 0.036 0.000 1.101 133 S CA 2.212 60.434 58.200 0.037 0.000 1.188 133 S CB -0.538 62.691 63.200 0.049 0.000 1.085 133 S HN 0.478 nan 8.310 nan 0.000 0.439 134 M N 1.472 121.100 119.600 0.046 0.000 2.686 134 M HA 0.140 4.621 4.480 0.002 0.000 0.246 134 M C 1.618 177.923 176.300 0.008 0.000 1.096 134 M CA 0.832 56.146 55.300 0.023 0.000 1.076 134 M CB -0.656 31.968 32.600 0.039 0.000 1.504 134 M HN 0.507 nan 8.290 nan 0.000 0.524 135 E N 0.219 120.431 120.200 0.020 0.000 2.253 135 E HA -0.316 4.035 4.350 0.002 0.000 0.202 135 E C 1.707 178.308 176.600 0.002 0.000 1.014 135 E CA 1.690 58.099 56.400 0.016 0.000 0.823 135 E CB 0.144 29.854 29.700 0.017 0.000 0.736 135 E HN 0.538 nan 8.360 nan 0.000 0.478 136 E N 0.518 120.714 120.200 -0.005 0.000 1.996 136 E HA -0.204 4.147 4.350 0.002 0.000 0.197 136 E C 1.941 178.521 176.600 -0.033 0.000 1.002 136 E CA 1.281 57.672 56.400 -0.016 0.000 0.840 136 E CB -0.791 28.900 29.700 -0.015 0.000 0.786 136 E HN 0.278 nan 8.360 nan 0.000 0.469 137 L N 0.689 121.877 121.223 -0.058 0.000 2.064 137 L HA -0.271 4.070 4.340 0.002 0.000 0.216 137 L C 2.280 179.105 176.870 -0.075 0.000 1.077 137 L CA 2.615 57.395 54.840 -0.100 0.000 0.766 137 L CB -1.270 40.674 42.059 -0.191 0.000 0.890 137 L HN 0.334 nan 8.230 nan 0.000 0.435 138 A N -0.660 122.134 122.820 -0.044 0.000 1.859 138 A HA -0.321 4.000 4.320 0.002 0.000 0.218 138 A C 2.409 179.981 177.584 -0.020 0.000 1.209 138 A CA 2.393 54.422 52.037 -0.014 0.000 0.639 138 A CB -0.758 18.254 19.000 0.020 0.000 0.835 138 A HN 0.506 nan 8.150 nan 0.000 0.450 139 R N -0.839 119.653 120.500 -0.013 0.000 2.112 139 R HA -0.225 4.116 4.340 0.002 0.000 0.242 139 R C 2.139 178.421 176.300 -0.031 0.000 1.137 139 R CA 1.904 57.995 56.100 -0.014 0.000 0.944 139 R CB -0.593 29.701 30.300 -0.009 0.000 0.857 139 R HN 0.749 nan 8.270 nan 0.000 0.435 140 D N 0.266 120.644 120.400 -0.037 0.000 2.103 140 D HA -0.194 4.447 4.640 0.002 0.000 0.190 140 D C 1.920 178.189 176.300 -0.052 0.000 0.997 140 D CA 1.822 55.797 54.000 -0.042 0.000 0.833 140 D CB -0.025 40.746 40.800 -0.048 0.000 0.961 140 D HN 0.130 nan 8.370 nan 0.000 0.447 141 M N -0.343 119.218 119.600 -0.065 0.000 2.159 141 M HA -0.085 4.397 4.480 0.002 0.000 0.263 141 M C 2.488 178.730 176.300 -0.096 0.000 1.063 141 M CA 0.794 56.052 55.300 -0.071 0.000 1.110 141 M CB -0.306 32.251 32.600 -0.071 0.000 1.374 141 M HN 0.158 nan 8.290 nan 0.000 0.411 142 L N 0.574 121.733 121.223 -0.107 0.000 1.989 142 L HA -0.281 4.060 4.340 0.002 0.000 0.211 142 L C 2.406 179.194 176.870 -0.136 0.000 1.071 142 L CA 1.470 56.211 54.840 -0.165 0.000 0.749 142 L CB -0.464 41.535 42.059 -0.100 0.000 0.890 142 L HN 0.379 nan 8.230 nan 0.000 0.431 143 N N -0.422 118.232 118.700 -0.076 0.000 2.061 143 N HA -0.206 4.536 4.740 0.002 0.000 0.193 143 N C 1.830 177.312 175.510 -0.047 0.000 1.030 143 N CA 1.826 54.846 53.050 -0.051 0.000 0.856 143 N CB -0.315 38.153 38.487 -0.032 0.000 1.023 143 N HN 0.319 nan 8.380 nan 0.000 0.424 144 S N 1.271 116.944 115.700 -0.045 0.000 2.409 144 S HA -0.218 4.253 4.470 0.002 0.000 0.237 144 S C 1.829 176.421 174.600 -0.013 0.000 1.060 144 S CA 1.364 59.549 58.200 -0.026 0.000 1.052 144 S CB -0.172 63.013 63.200 -0.025 0.000 0.871 144 S HN 0.329 nan 8.310 nan 0.000 0.465 145 M N 0.531 120.101 119.600 -0.050 0.000 1.999 145 M HA 0.130 4.611 4.480 0.002 0.000 0.200 145 M C 1.366 177.643 176.300 -0.038 0.000 1.379 145 M CA 0.477 55.747 55.300 -0.050 0.000 1.081 145 M CB -0.569 31.923 32.600 -0.179 0.000 0.885 145 M HN 0.033 nan 8.290 nan 0.000 0.459 146 N N -0.141 118.509 118.700 -0.084 0.000 2.753 146 N HA -0.148 4.593 4.740 0.002 0.000 0.241 146 N C -0.242 175.266 175.510 -0.004 0.000 1.054 146 N CA 1.251 54.275 53.050 -0.044 0.000 0.947 146 N CB -1.359 37.110 38.487 -0.030 0.000 1.141 146 N HN 0.438 nan 8.380 nan 0.000 0.598 147 V N -1.397 118.529 119.914 0.021 0.000 2.364 147 V HA 0.690 4.812 4.120 0.002 0.000 0.252 147 V C 0.804 176.922 176.094 0.041 0.000 1.075 147 V CA 0.230 62.557 62.300 0.045 0.000 1.033 147 V CB 0.735 32.612 31.823 0.091 0.000 1.116 147 V HN 0.333 nan 8.190 nan 0.000 0.488 148 A N 4.711 127.549 122.820 0.029 0.000 3.822 148 A HA 0.909 5.230 4.320 0.002 0.000 0.181 148 A C 0.528 178.128 177.584 0.028 0.000 0.902 148 A CA -0.363 51.690 52.037 0.026 0.000 0.825 148 A CB 0.602 19.615 19.000 0.022 0.000 1.447 148 A HN 0.960 nan 8.150 nan 0.000 0.732 162 S N 1.156 116.884 115.700 0.047 0.000 2.525 162 S HA 0.500 4.971 4.470 0.002 0.000 0.290 162 S C 1.158 175.784 174.600 0.043 0.000 1.152 162 S CA 0.177 58.399 58.200 0.036 0.000 1.072 162 S CB 1.896 65.115 63.200 0.031 0.000 1.027 162 S HN 0.855 nan 8.310 nan 0.000 0.500 163 S N 1.646 117.367 115.700 0.035 0.000 2.559 163 S HA -0.052 4.419 4.470 0.002 0.000 0.250 163 S C 1.412 176.047 174.600 0.057 0.000 0.977 163 S CA 0.663 58.884 58.200 0.036 0.000 0.958 163 S CB -1.058 62.158 63.200 0.027 0.000 0.751 163 S HN 0.680 nan 8.310 nan 0.000 0.534 164 L N 0.121 121.389 121.223 0.074 0.000 2.265 164 L HA -0.064 4.277 4.340 0.002 0.000 0.215 164 L C 2.280 179.212 176.870 0.103 0.000 1.117 164 L CA 0.528 55.435 54.840 0.113 0.000 0.782 164 L CB -0.873 41.252 42.059 0.110 0.000 0.914 164 L HN 0.223 nan 8.230 nan 0.000 0.441 165 V N 0.214 120.178 119.914 0.082 0.000 2.278 165 V HA -0.347 3.774 4.120 0.002 0.000 0.251 165 V C 2.699 178.836 176.094 0.071 0.000 1.062 165 V CA 1.813 64.163 62.300 0.084 0.000 1.038 165 V CB -0.529 31.333 31.823 0.064 0.000 0.646 165 V HN 0.464 nan 8.190 nan 0.000 0.447 166 K N 0.226 120.654 120.400 0.048 0.000 1.969 166 K HA -0.165 4.157 4.320 0.002 0.000 0.216 166 K C 1.905 178.514 176.600 0.014 0.000 1.048 166 K CA 1.722 58.026 56.287 0.028 0.000 0.948 166 K CB -1.284 31.223 32.500 0.011 0.000 0.726 166 K HN 0.510 nan 8.250 nan 0.000 0.442 167 N N 0.998 119.688 118.700 -0.017 0.000 2.036 167 N HA -0.183 4.558 4.740 0.002 0.000 0.199 167 N C 2.053 177.478 175.510 -0.142 0.000 1.036 167 N CA 1.847 54.793 53.050 -0.173 0.000 0.870 167 N CB -0.636 37.705 38.487 -0.245 0.000 1.055 167 N HN -0.049 nan 8.380 nan 0.000 0.436 168 V N 2.518 122.433 119.914 0.002 0.000 2.252 168 V HA -0.235 3.887 4.120 0.002 0.000 0.249 168 V C 1.967 178.094 176.094 0.055 0.000 1.056 168 V CA 1.535 63.867 62.300 0.054 0.000 1.022 168 V CB -0.677 31.205 31.823 0.097 0.000 0.641 168 V HN 0.349 nan 8.190 nan 0.000 0.445 169 N N -0.173 118.574 118.700 0.078 0.000 2.503 169 N HA -0.199 4.542 4.740 0.002 0.000 0.189 169 N C 1.757 177.338 175.510 0.118 0.000 1.048 169 N CA 1.219 54.332 53.050 0.105 0.000 0.905 169 N CB -0.140 38.450 38.487 0.172 0.000 0.951 169 N HN 0.424 nan 8.380 nan 0.000 0.446 170 K N 0.514 120.983 120.400 0.115 0.000 2.242 170 K HA 0.183 4.504 4.320 0.002 0.000 0.200 170 K C 1.901 178.727 176.600 0.377 0.000 1.050 170 K CA 0.249 56.650 56.287 0.191 0.000 0.981 170 K CB 0.070 32.642 32.500 0.119 0.000 0.795 170 K HN 0.015 nan 8.250 nan 0.000 0.477 171 L N -0.009 121.359 121.223 0.241 0.000 2.007 171 L HA -0.111 4.230 4.340 0.002 0.000 0.205 171 L C 2.147 179.086 176.870 0.115 0.000 1.073 171 L CA 0.921 55.753 54.840 -0.014 0.000 0.744 171 L CB -0.493 41.412 42.059 -0.257 0.000 0.898 171 L HN 0.121 nan 8.230 nan 0.000 0.435 172 M N -0.140 119.509 119.600 0.082 0.000 2.192 172 M HA -0.239 4.243 4.480 0.002 0.000 0.259 172 M C 2.131 178.491 176.300 0.100 0.000 1.071 172 M CA 1.631 56.982 55.300 0.085 0.000 1.082 172 M CB -1.236 31.355 32.600 -0.015 0.000 1.373 172 M HN 0.332 nan 8.290 nan 0.000 0.408 173 E N -0.300 119.951 120.200 0.085 0.000 2.012 173 E HA -0.217 4.134 4.350 0.002 0.000 0.197 173 E C 2.009 178.707 176.600 0.163 0.000 1.007 173 E CA 1.058 57.521 56.400 0.106 0.000 0.816 173 E CB -0.384 29.431 29.700 0.192 0.000 0.762 173 E HN 0.451 nan 8.360 nan 0.000 0.451 174 E N 0.419 120.762 120.200 0.238 0.000 2.130 174 E HA -0.214 4.137 4.350 0.002 0.000 0.196 174 E C 1.886 178.583 176.600 0.162 0.000 0.998 174 E CA 0.986 57.517 56.400 0.219 0.000 0.806 174 E CB -0.302 29.622 29.700 0.373 0.000 0.738 174 E HN 0.290 nan 8.360 nan 0.000 0.459 175 Y N 1.105 121.454 120.300 0.082 0.000 2.030 175 Y HA -0.260 4.291 4.550 0.002 0.000 0.274 175 Y C 2.474 178.412 175.900 0.063 0.000 1.153 175 Y CA 1.945 60.107 58.100 0.103 0.000 1.115 175 Y CB -0.663 37.891 38.460 0.157 0.000 0.969 175 Y HN -0.013 nan 8.280 nan 0.000 0.488 176 L N -0.369 120.960 121.223 0.177 0.000 2.089 176 L HA -0.335 4.007 4.340 0.002 0.000 0.213 176 L C 2.715 179.558 176.870 -0.045 0.000 1.079 176 L CA 1.732 56.607 54.840 0.059 0.000 0.758 176 L CB -0.564 41.528 42.059 0.056 0.000 0.891 176 L HN 0.217 nan 8.230 nan 0.000 0.433 177 R N -0.481 119.995 120.500 -0.040 0.000 2.062 177 R HA -0.111 4.231 4.340 0.002 0.000 0.231 177 R C 2.629 178.852 176.300 -0.128 0.000 1.136 177 R CA 1.072 57.127 56.100 -0.074 0.000 0.948 177 R CB 0.022 30.308 30.300 -0.022 0.000 0.845 177 R HN 0.247 nan 8.270 nan 0.000 0.430 178 R N 0.171 120.551 120.500 -0.201 0.000 2.075 178 R HA -0.061 4.281 4.340 0.002 0.000 0.230 178 R C 0.741 176.789 176.300 -0.420 0.000 1.140 178 R CA 1.345 57.226 56.100 -0.365 0.000 0.928 178 R CB -1.183 28.758 30.300 -0.599 0.000 0.834 178 R HN 0.396 nan 8.270 nan 0.000 0.429 179 H N 1.999 120.885 119.070 -0.307 0.000 2.820 179 H HA 0.214 4.771 4.556 0.002 0.000 0.248 179 H C 0.746 175.969 175.328 -0.175 0.000 1.714 179 H CA -0.319 55.549 56.048 -0.299 0.000 1.334 179 H CB -0.125 29.302 29.762 -0.558 0.000 1.693 179 H HN 0.235 nan 8.280 nan 0.000 0.548 180 N N 1.477 120.150 118.700 -0.045 0.000 2.062 180 N HA -0.105 4.636 4.740 0.002 0.000 0.191 180 N C 1.383 176.974 175.510 0.135 0.000 1.042 180 N CA 0.786 53.790 53.050 -0.077 0.000 0.845 180 N CB 0.369 38.713 38.487 -0.239 0.000 1.024 180 N HN 0.282 nan 8.380 nan 0.000 0.424 181 K N 1.145 121.625 120.400 0.134 0.000 2.487 181 K HA 0.064 4.385 4.320 0.002 0.000 0.192 181 K C 1.138 177.791 176.600 0.088 0.000 1.027 181 K CA 0.240 56.623 56.287 0.161 0.000 1.054 181 K CB 0.179 32.756 32.500 0.127 0.000 0.824 181 K HN 0.198 nan 8.250 nan 0.000 0.510 182 S N -1.023 114.712 115.700 0.058 0.000 2.843 182 S HA 0.208 4.679 4.470 0.002 0.000 0.249 182 S C -0.186 174.407 174.600 -0.011 0.000 1.047 182 S CA -0.751 57.449 58.200 0.001 0.000 1.042 182 S CB -0.295 62.870 63.200 -0.059 0.000 0.936 182 S HN 0.204 nan 8.310 nan 0.000 0.531 183 C N 1.101 120.423 119.300 0.036 0.000 3.181 183 C HA 0.458 4.920 4.460 0.002 0.000 0.414 183 C C -1.487 173.551 174.990 0.079 0.000 1.016 183 C CA -0.493 58.549 59.018 0.041 0.000 1.287 183 C CB -0.553 27.247 27.740 0.101 0.000 1.665 183 C HN 0.708 nan 8.230 nan 0.000 0.549 184 I N 4.610 125.211 120.570 0.052 0.000 2.693 184 I HA 0.690 4.861 4.170 0.002 0.000 0.303 184 I C 0.324 176.465 176.117 0.040 0.000 1.025 184 I CA -0.375 60.972 61.300 0.078 0.000 1.086 184 I CB 1.944 39.971 38.000 0.044 0.000 1.268 184 I HN 0.805 nan 8.210 nan 0.000 0.440 185 C N 5.678 125.034 119.300 0.093 0.000 2.630 185 C HA 0.809 5.270 4.460 0.002 0.000 0.346 185 C C -0.457 174.699 174.990 0.277 0.000 1.245 185 C CA -0.288 58.827 59.018 0.161 0.000 1.804 185 C CB 1.321 29.158 27.740 0.162 0.000 2.279 185 C HN 0.876 nan 8.230 nan 0.000 0.498 186 Y N 0.722 121.087 120.300 0.108 0.000 2.962 186 Y HA 0.635 5.186 4.550 0.002 0.000 0.287 186 Y C 0.449 176.421 175.900 0.120 0.000 1.785 186 Y CA -0.412 57.753 58.100 0.108 0.000 1.077 186 Y CB 0.073 38.597 38.460 0.108 0.000 2.494 186 Y HN 1.606 nan 8.280 nan 0.000 0.387 187 G N 1.168 109.801 108.800 -0.278 0.000 2.692 187 G HA2 -0.263 3.698 3.960 0.002 0.000 0.248 187 G HA3 -0.263 3.698 3.960 0.002 0.000 0.248 187 G C 0.754 175.627 174.900 -0.046 0.000 1.340 187 G CA 1.118 46.012 45.100 -0.342 0.000 0.896 187 G HN 1.738 nan 8.290 nan 0.000 0.570 188 S N -1.052 114.648 115.700 0.000 0.000 2.380 188 S HA -0.344 4.127 4.470 0.002 0.000 0.229 188 S C 1.934 176.583 174.600 0.081 0.000 1.050 188 S CA 2.667 60.920 58.200 0.089 0.000 1.100 188 S CB -0.875 62.424 63.200 0.164 0.000 0.984 188 S HN 1.470 nan 8.310 nan 0.000 0.434 189 Y N 3.670 123.868 120.300 -0.170 0.000 1.940 189 Y HA -0.352 4.199 4.550 0.002 0.000 0.250 189 Y C 2.903 178.755 175.900 -0.080 0.000 1.132 189 Y CA 2.633 60.466 58.100 -0.445 0.000 1.079 189 Y CB -1.264 36.898 38.460 -0.496 0.000 0.940 189 Y HN 0.515 nan 8.280 nan 0.000 0.490 190 S N 0.416 116.182 115.700 0.109 0.000 2.451 190 S HA -0.387 4.085 4.470 0.002 0.000 0.272 190 S C 2.005 176.565 174.600 -0.067 0.000 1.136 190 S CA 2.487 60.714 58.200 0.046 0.000 1.209 190 S CB -1.614 61.658 63.200 0.122 0.000 1.130 190 S HN 0.571 nan 8.310 nan 0.000 0.440 191 L N 0.147 121.361 121.223 -0.015 0.000 2.127 191 L HA -0.111 4.230 4.340 0.002 0.000 0.211 191 L C 2.692 179.551 176.870 -0.018 0.000 1.089 191 L CA 2.055 56.891 54.840 -0.007 0.000 0.757 191 L CB -0.959 41.128 42.059 0.047 0.000 0.899 191 L HN 0.515 nan 8.230 nan 0.000 0.434 192 Y N 0.569 120.778 120.300 -0.151 0.000 2.497 192 Y HA -0.110 4.441 4.550 0.002 0.000 0.292 192 Y C 1.803 177.586 175.900 -0.195 0.000 1.137 192 Y CA 0.781 58.789 58.100 -0.152 0.000 1.285 192 Y CB -0.084 38.280 38.460 -0.161 0.000 0.991 192 Y HN 0.019 nan 8.280 nan 0.000 0.556 193 L N 0.322 121.224 121.223 -0.536 0.000 2.591 193 L HA 0.039 4.381 4.340 0.002 0.000 0.228 193 L C 1.078 177.785 176.870 -0.272 0.000 1.133 193 L CA 0.436 54.962 54.840 -0.523 0.000 0.880 193 L CB -0.146 41.703 42.059 -0.350 0.000 1.033 193 L HN 0.344 nan 8.230 nan 0.000 0.450 194 I N -1.857 118.605 120.570 -0.181 0.000 4.624 194 I HA 0.202 4.374 4.170 0.002 0.000 0.327 194 I C 0.312 176.406 176.117 -0.037 0.000 1.295 194 I CA 0.238 61.497 61.300 -0.069 0.000 1.267 194 I CB -0.095 37.890 38.000 -0.024 0.000 1.249 194 I HN 0.240 nan 8.210 nan 0.000 0.440 195 N N 2.169 120.840 118.700 -0.048 0.000 2.675 195 N HA 0.334 5.076 4.740 0.002 0.000 0.254 195 N C -2.534 173.001 175.510 0.042 0.000 1.224 195 N CA -1.250 51.804 53.050 0.007 0.000 0.777 195 N CB 1.587 40.103 38.487 0.048 0.000 1.256 195 N HN -0.254 nan 8.380 nan 0.000 0.531 196 P HA -0.017 nan 4.420 nan 0.000 0.240 196 P C -0.445 177.009 177.300 0.257 0.000 1.186 196 P CA 0.806 64.002 63.100 0.161 0.000 0.755 196 P CB -0.039 31.688 31.700 0.044 0.000 0.870 197 N N -0.474 118.318 118.700 0.153 0.000 2.453 197 N HA 0.110 4.852 4.740 0.002 0.000 0.270 197 N C -0.379 175.191 175.510 0.100 0.000 1.195 197 N CA -0.092 53.020 53.050 0.102 0.000 0.902 197 N CB 0.644 39.167 38.487 0.061 0.000 1.186 197 N HN 0.094 nan 8.380 nan 0.000 0.510 198 I N 2.031 122.697 120.570 0.160 0.000 2.382 198 I HA 0.139 4.310 4.170 0.002 0.000 0.285 198 I C 0.428 176.602 176.117 0.095 0.000 1.007 198 I CA -0.931 60.449 61.300 0.133 0.000 1.142 198 I CB 1.199 39.301 38.000 0.171 0.000 1.289 198 I HN 0.095 nan 8.210 nan 0.000 0.453 199 R N 7.537 128.049 120.500 0.021 0.000 2.441 199 R HA 0.216 4.557 4.340 0.002 0.000 0.300 199 R C -1.013 175.277 176.300 -0.017 0.000 1.284 199 R CA -0.247 55.819 56.100 -0.056 0.000 1.069 199 R CB -0.323 29.930 30.300 -0.078 0.000 1.087 199 R HN 0.453 nan 8.270 nan 0.000 0.519 200 Y N 0.287 120.535 120.300 -0.088 0.000 2.545 200 Y HA 0.766 5.317 4.550 0.002 0.000 0.324 200 Y C 0.562 176.443 175.900 -0.031 0.000 1.220 200 Y CA -0.739 57.339 58.100 -0.037 0.000 1.290 200 Y CB 1.241 39.711 38.460 0.017 0.000 1.355 200 Y HN 0.349 nan 8.280 nan 0.000 0.516 201 G N -0.061 108.873 108.800 0.224 0.000 2.831 201 G HA2 0.109 4.070 3.960 0.002 0.000 0.200 201 G HA3 0.109 4.070 3.960 0.002 0.000 0.200 201 G C -0.880 174.184 174.900 0.275 0.000 1.130 201 G CA 0.255 45.403 45.100 0.081 0.000 0.678 201 G HN 0.751 nan 8.290 nan 0.000 0.795 202 D N 0.465 121.055 120.400 0.316 0.000 2.375 202 D HA 0.386 5.027 4.640 0.002 0.000 0.247 202 D C -0.330 176.088 176.300 0.197 0.000 1.061 202 D CA -0.807 53.330 54.000 0.228 0.000 0.834 202 D CB 1.641 42.499 40.800 0.097 0.000 1.247 202 D HN 0.158 nan 8.370 nan 0.000 0.489 203 I N 2.128 122.760 120.570 0.104 0.000 2.347 203 I HA 0.067 4.239 4.170 0.002 0.000 0.294 203 I C 0.028 176.179 176.117 0.056 0.000 1.090 203 I CA -0.179 61.067 61.300 -0.090 0.000 1.314 203 I CB 0.227 38.032 38.000 -0.325 0.000 1.423 203 I HN 0.159 nan 8.210 nan 0.000 0.503 204 D N 8.485 128.971 120.400 0.144 0.000 2.210 204 D HA 0.578 5.220 4.640 0.002 0.000 0.249 204 D C -0.012 176.543 176.300 0.425 0.000 1.078 204 D CA -0.065 54.120 54.000 0.307 0.000 0.875 204 D CB 2.447 43.386 40.800 0.232 0.000 1.175 204 D HN 0.447 nan 8.370 nan 0.000 0.440 205 I N -2.379 118.399 120.570 0.347 0.000 3.191 205 I HA 0.570 4.741 4.170 0.002 0.000 0.313 205 I C -1.602 174.557 176.117 0.070 0.000 1.193 205 I CA -1.158 60.228 61.300 0.143 0.000 0.968 205 I CB 2.173 40.172 38.000 -0.002 0.000 1.262 205 I HN 0.113 nan 8.210 nan 0.000 0.456 206 L N 2.584 123.779 121.223 -0.047 0.000 2.409 206 L HA 0.628 4.969 4.340 0.002 0.000 0.272 206 L C -1.170 175.676 176.870 -0.040 0.000 0.980 206 L CA -0.461 54.357 54.840 -0.037 0.000 0.826 206 L CB 1.830 43.803 42.059 -0.143 0.000 1.268 206 L HN 0.786 nan 8.230 nan 0.000 0.407 207 Q N -0.017 119.768 119.800 -0.026 0.000 2.320 207 Q HA 0.286 4.627 4.340 0.002 0.000 0.272 207 Q C 0.086 176.078 176.000 -0.013 0.000 1.023 207 Q CA -0.611 55.166 55.803 -0.043 0.000 0.855 207 Q CB 2.011 30.674 28.738 -0.126 0.000 1.367 207 Q HN 0.670 nan 8.270 nan 0.000 0.406 208 T N -1.078 113.469 114.554 -0.010 0.000 3.025 208 T HA -0.134 4.218 4.350 0.002 0.000 0.270 208 T C 0.773 175.475 174.700 0.004 0.000 1.126 208 T CA 1.603 63.702 62.100 -0.003 0.000 1.105 208 T CB -0.413 68.451 68.868 -0.007 0.000 0.884 208 T HN 0.777 nan 8.240 nan 0.000 0.522 209 N N -0.363 118.343 118.700 0.011 0.000 2.143 209 N HA 0.131 4.872 4.740 0.002 0.000 0.229 209 N C 1.307 176.865 175.510 0.080 0.000 1.294 209 N CA 0.500 53.571 53.050 0.035 0.000 0.883 209 N CB 0.074 38.580 38.487 0.032 0.000 1.148 209 N HN 0.266 nan 8.380 nan 0.000 0.511 210 S N 1.749 117.491 115.700 0.070 0.000 2.468 210 S HA -0.299 4.172 4.470 0.002 0.000 0.261 210 S C 1.844 176.540 174.600 0.160 0.000 1.127 210 S CA 1.813 60.088 58.200 0.125 0.000 1.092 210 S CB -0.352 62.896 63.200 0.081 0.000 0.945 210 S HN 0.526 nan 8.310 nan 0.000 0.463 211 R N -0.624 119.929 120.500 0.087 0.000 2.091 211 R HA -0.091 4.250 4.340 0.002 0.000 0.238 211 R C 2.356 178.700 176.300 0.073 0.000 1.136 211 R CA 2.011 58.144 56.100 0.055 0.000 0.959 211 R CB -0.657 29.643 30.300 -0.000 0.000 0.856 211 R HN 0.484 nan 8.270 nan 0.000 0.437 212 T N 0.481 115.087 114.554 0.087 0.000 2.668 212 T HA -0.131 4.220 4.350 0.002 0.000 0.258 212 T C 1.330 176.093 174.700 0.105 0.000 1.051 212 T CA 1.253 63.403 62.100 0.084 0.000 1.155 212 T CB -0.524 68.390 68.868 0.078 0.000 0.864 212 T HN 0.276 nan 8.240 nan 0.000 0.413 213 F N 1.956 121.908 119.950 0.002 0.000 2.076 213 F HA -0.279 4.249 4.527 0.002 0.000 0.294 213 F C 1.797 177.570 175.800 -0.045 0.000 1.078 213 F CA 1.555 59.541 58.000 -0.023 0.000 1.247 213 F CB -0.580 38.392 39.000 -0.047 0.000 0.984 213 F HN 0.104 nan 8.300 nan 0.000 0.491 214 L N -0.554 120.616 121.223 -0.088 0.000 2.068 214 L HA -0.147 4.194 4.340 0.002 0.000 0.204 214 L C 2.522 179.299 176.870 -0.155 0.000 1.076 214 L CA 1.168 55.882 54.840 -0.210 0.000 0.753 214 L CB -0.718 41.323 42.059 -0.030 0.000 0.910 214 L HN 0.163 nan 8.230 nan 0.000 0.439 215 I N 0.235 120.788 120.570 -0.028 0.000 2.113 215 I HA -0.355 3.816 4.170 0.002 0.000 0.242 215 I C 2.150 178.339 176.117 0.121 0.000 1.064 215 I CA 1.471 62.809 61.300 0.065 0.000 1.320 215 I CB -0.560 37.515 38.000 0.124 0.000 1.028 215 I HN 0.286 nan 8.210 nan 0.000 0.406 216 D N 0.920 121.342 120.400 0.035 0.000 2.157 216 D HA -0.226 4.415 4.640 0.002 0.000 0.197 216 D C 1.942 178.214 176.300 -0.047 0.000 0.995 216 D CA 1.394 55.414 54.000 0.033 0.000 0.860 216 D CB -0.776 40.040 40.800 0.027 0.000 1.016 216 D HN 0.184 nan 8.370 nan 0.000 0.452 217 L N 0.884 121.963 121.223 -0.239 0.000 2.054 217 L HA -0.311 4.030 4.340 0.002 0.000 0.220 217 L C 2.052 178.787 176.870 -0.225 0.000 1.081 217 L CA 2.714 57.378 54.840 -0.293 0.000 0.780 217 L CB -1.158 40.575 42.059 -0.544 0.000 0.893 217 L HN 0.087 nan 8.230 nan 0.000 0.438 218 A N -0.781 121.903 122.820 -0.226 0.000 1.881 218 A HA -0.308 4.013 4.320 0.002 0.000 0.219 218 A C 2.183 179.546 177.584 -0.368 0.000 1.215 218 A CA 2.568 54.440 52.037 -0.275 0.000 0.648 218 A CB -1.446 17.382 19.000 -0.287 0.000 0.832 218 A HN 0.549 nan 8.150 nan 0.000 0.455 219 F N -0.973 118.714 119.950 -0.438 0.000 2.102 219 F HA -0.152 4.376 4.527 0.002 0.000 0.298 219 F C 2.108 177.474 175.800 -0.723 0.000 1.105 219 F CA 1.471 59.023 58.000 -0.747 0.000 1.239 219 F CB -0.597 37.862 39.000 -0.902 0.000 0.991 219 F HN 0.259 nan 8.300 nan 0.000 0.474 220 L N 0.634 121.697 121.223 -0.267 0.000 1.976 220 L HA -0.290 4.051 4.340 0.002 0.000 0.223 220 L C 2.206 178.912 176.870 -0.273 0.000 1.081 220 L CA 1.922 56.627 54.840 -0.226 0.000 0.784 220 L CB -0.954 41.016 42.059 -0.149 0.000 0.896 220 L HN 0.154 nan 8.230 nan 0.000 0.438 221 I N -0.896 119.516 120.570 -0.263 0.000 2.142 221 I HA -0.325 3.846 4.170 0.002 0.000 0.240 221 I C 2.503 178.527 176.117 -0.155 0.000 1.078 221 I CA 1.607 62.776 61.300 -0.219 0.000 1.343 221 I CB -0.404 37.510 38.000 -0.144 0.000 1.046 221 I HN 0.299 nan 8.210 nan 0.000 0.405 222 K N 1.107 121.387 120.400 -0.200 0.000 2.160 222 K HA -0.176 4.145 4.320 0.002 0.000 0.206 222 K C 1.663 178.330 176.600 0.112 0.000 1.047 222 K CA 1.709 57.912 56.287 -0.140 0.000 0.930 222 K CB -0.289 31.997 32.500 -0.357 0.000 0.720 222 K HN 0.265 nan 8.250 nan 0.000 0.450 223 F N -0.310 119.558 119.950 -0.138 0.000 2.103 223 F HA 0.001 4.529 4.527 0.002 0.000 0.278 223 F C 2.151 177.889 175.800 -0.103 0.000 1.176 223 F CA 0.316 58.261 58.000 -0.093 0.000 1.116 223 F CB -0.397 38.573 39.000 -0.051 0.000 1.030 223 F HN -0.158 nan 8.300 nan 0.000 0.498 224 I N 0.632 121.258 120.570 0.093 0.000 2.121 224 I HA -0.410 3.761 4.170 0.002 0.000 0.243 224 I C 2.231 178.332 176.117 -0.027 0.000 1.047 224 I CA 2.063 63.341 61.300 -0.036 0.000 1.308 224 I CB -1.023 36.822 38.000 -0.258 0.000 1.015 224 I HN 0.355 nan 8.210 nan 0.000 0.410 225 T N -0.334 114.189 114.554 -0.051 0.000 2.701 225 T HA -0.014 4.338 4.350 0.002 0.000 0.263 225 T C 1.569 176.268 174.700 -0.001 0.000 1.040 225 T CA 1.583 63.675 62.100 -0.014 0.000 1.147 225 T CB -0.489 68.363 68.868 -0.025 0.000 0.865 225 T HN 0.717 nan 8.240 nan 0.000 0.426 226 G N 1.880 110.681 108.800 0.002 0.000 2.141 226 G HA2 -0.236 3.725 3.960 0.002 0.000 0.231 226 G HA3 -0.236 3.725 3.960 0.002 0.000 0.231 226 G C -0.034 174.857 174.900 -0.015 0.000 0.984 226 G CA 0.082 45.183 45.100 0.002 0.000 0.660 226 G HN 0.671 nan 8.290 nan 0.000 0.525 227 N N 0.097 118.780 118.700 -0.028 0.000 2.518 227 N HA 0.255 4.996 4.740 0.002 0.000 0.283 227 N C -0.104 175.360 175.510 -0.077 0.000 1.119 227 N CA -0.472 52.550 53.050 -0.047 0.000 0.983 227 N CB 0.257 38.717 38.487 -0.045 0.000 1.139 227 N HN 0.303 nan 8.380 nan 0.000 0.465 228 N N 4.602 123.253 118.700 -0.081 0.000 2.868 228 N HA 0.105 4.847 4.740 0.002 0.000 0.252 228 N C 0.120 175.551 175.510 -0.131 0.000 1.130 228 N CA -0.577 52.408 53.050 -0.107 0.000 1.026 228 N CB 0.385 38.819 38.487 -0.088 0.000 1.335 228 N HN 0.460 nan 8.380 nan 0.000 0.516 229 I N -0.122 120.352 120.570 -0.160 0.000 3.276 229 I HA 0.486 4.657 4.170 0.002 0.000 0.306 229 I C 0.378 176.384 176.117 -0.185 0.000 1.060 229 I CA -0.658 60.544 61.300 -0.164 0.000 1.133 229 I CB 0.265 38.164 38.000 -0.168 0.000 1.473 229 I HN 0.172 nan 8.210 nan 0.000 0.649 230 I N -0.180 120.284 120.570 -0.176 0.000 2.802 230 I HA 0.546 4.718 4.170 0.002 0.000 0.298 230 I C -1.537 174.492 176.117 -0.146 0.000 1.176 230 I CA -0.934 60.262 61.300 -0.174 0.000 1.025 230 I CB 2.522 40.395 38.000 -0.212 0.000 1.243 230 I HN 0.549 nan 8.210 nan 0.000 0.424 231 L N 4.526 125.688 121.223 -0.103 0.000 2.349 231 L HA 0.625 4.966 4.340 0.002 0.000 0.278 231 L C -0.297 176.549 176.870 -0.039 0.000 0.996 231 L CA -0.099 54.691 54.840 -0.084 0.000 0.825 231 L CB 1.833 43.857 42.059 -0.058 0.000 1.243 231 L HN 1.012 nan 8.230 nan 0.000 0.412 232 S N 3.787 119.445 115.700 -0.071 0.000 2.600 232 S HA 0.584 5.055 4.470 0.002 0.000 0.300 232 S C -0.887 173.678 174.600 -0.060 0.000 1.087 232 S CA -0.876 57.302 58.200 -0.038 0.000 0.965 232 S CB 2.517 65.716 63.200 -0.001 0.000 1.089 232 S HN 0.626 nan 8.310 nan 0.000 0.496 233 K N 1.092 121.493 120.400 0.001 0.000 2.274 233 K HA 0.547 4.868 4.320 0.002 0.000 0.262 233 K C -1.608 175.056 176.600 0.106 0.000 0.961 233 K CA -0.825 55.503 56.287 0.069 0.000 0.833 233 K CB 0.716 33.354 32.500 0.229 0.000 1.102 233 K HN 0.606 nan 8.250 nan 0.000 0.436 234 I N 7.861 128.542 120.570 0.184 0.000 2.310 234 I HA 0.226 4.397 4.170 0.002 0.000 0.287 234 I C -1.821 174.277 176.117 -0.031 0.000 1.073 234 I CA -2.540 58.873 61.300 0.188 0.000 1.216 234 I CB 1.258 39.505 38.000 0.411 0.000 1.415 234 I HN 0.597 nan 8.210 nan 0.000 0.480 235 P HA -0.265 nan 4.420 nan 0.000 0.221 235 P C 1.088 178.321 177.300 -0.112 0.000 1.151 235 P CA 1.945 64.851 63.100 -0.323 0.000 0.843 235 P CB -0.065 31.266 31.700 -0.615 0.000 0.778 236 Y N -1.836 118.498 120.300 0.057 0.000 2.130 236 Y HA -0.068 4.483 4.550 0.002 0.000 0.287 236 Y C 1.423 177.388 175.900 0.109 0.000 1.124 236 Y CA -0.458 57.690 58.100 0.081 0.000 1.118 236 Y CB -0.605 37.914 38.460 0.100 0.000 0.994 236 Y HN -0.191 nan 8.280 nan 0.000 0.497 237 L N 1.374 122.776 121.223 0.298 0.000 2.397 237 L HA 0.180 4.521 4.340 0.002 0.000 0.271 237 L C 0.253 177.319 176.870 0.326 0.000 1.148 237 L CA -0.226 54.784 54.840 0.284 0.000 0.825 237 L CB 0.423 42.570 42.059 0.146 0.000 1.117 237 L HN 0.172 nan 8.230 nan 0.000 0.456 238 R N 3.710 124.396 120.500 0.310 0.000 2.267 238 R HA 0.166 4.508 4.340 0.002 0.000 0.319 238 R C -0.242 176.266 176.300 0.348 0.000 1.067 238 R CA 0.034 56.280 56.100 0.244 0.000 0.936 238 R CB -0.322 30.063 30.300 0.141 0.000 1.006 238 R HN 0.616 nan 8.270 nan 0.000 0.452 239 N N 3.119 121.990 118.700 0.284 0.000 2.681 239 N HA -0.301 4.441 4.740 0.002 0.000 0.259 239 N C -1.671 174.112 175.510 0.455 0.000 1.066 239 N CA 0.837 54.059 53.050 0.287 0.000 0.717 239 N CB -1.338 37.289 38.487 0.233 0.000 0.885 239 N HN 0.560 nan 8.380 nan 0.000 0.547 240 Y N 0.595 121.005 120.300 0.183 0.000 2.346 240 Y HA 0.626 5.177 4.550 0.002 0.000 0.332 240 Y C -0.788 175.120 175.900 0.014 0.000 0.985 240 Y CA -0.839 57.280 58.100 0.031 0.000 1.112 240 Y CB 1.264 39.698 38.460 -0.044 0.000 1.170 240 Y HN 0.195 nan 8.280 nan 0.000 0.447 241 M N 7.699 126.975 119.600 -0.539 0.000 2.165 241 M HA 0.393 4.874 4.480 0.002 0.000 0.283 241 M C -1.764 174.145 176.300 -0.652 0.000 0.978 241 M CA -0.975 54.045 55.300 -0.466 0.000 0.948 241 M CB 2.011 34.543 32.600 -0.113 0.000 1.599 241 M HN 0.495 nan 8.290 nan 0.000 0.450 242 V N 6.329 125.824 119.914 -0.699 0.000 2.384 242 V HA 0.539 4.661 4.120 0.002 0.000 0.287 242 V C -0.489 175.397 176.094 -0.346 0.000 1.020 242 V CA -0.529 61.444 62.300 -0.545 0.000 0.850 242 V CB 1.319 32.796 31.823 -0.578 0.000 0.987 242 V HN 0.769 nan 8.190 nan 0.000 0.436 243 I N 7.646 128.057 120.570 -0.265 0.000 2.363 243 I HA 0.315 4.486 4.170 0.002 0.000 0.292 243 I C 0.693 176.671 176.117 -0.231 0.000 1.075 243 I CA 0.084 61.260 61.300 -0.206 0.000 1.333 243 I CB 0.274 38.175 38.000 -0.167 0.000 1.415 243 I HN 0.608 nan 8.210 nan 0.000 0.502 244 K N 4.087 124.364 120.400 -0.206 0.000 2.632 244 K HA 0.305 4.626 4.320 0.002 0.000 0.267 244 K C -0.525 176.007 176.600 -0.113 0.000 1.028 244 K CA -0.694 55.492 56.287 -0.169 0.000 1.045 244 K CB 0.759 33.175 32.500 -0.141 0.000 1.400 244 K HN 0.525 nan 8.250 nan 0.000 0.522 245 D N -0.342 120.013 120.400 -0.075 0.000 2.385 245 D HA 0.003 4.644 4.640 0.002 0.000 0.254 245 D C 0.770 177.021 176.300 -0.081 0.000 1.053 245 D CA -0.149 53.812 54.000 -0.064 0.000 0.992 245 D CB 1.322 42.106 40.800 -0.027 0.000 1.145 245 D HN 0.520 nan 8.370 nan 0.000 0.523 246 E N 0.126 120.279 120.200 -0.078 0.000 2.187 246 E HA -0.252 4.099 4.350 0.002 0.000 0.199 246 E C 0.218 176.772 176.600 -0.077 0.000 1.004 246 E CA 1.416 57.765 56.400 -0.085 0.000 0.813 246 E CB -0.086 29.573 29.700 -0.068 0.000 0.736 246 E HN 0.513 nan 8.360 nan 0.000 0.468 247 N N -0.014 118.652 118.700 -0.057 0.000 2.275 247 N HA 0.057 4.798 4.740 0.002 0.000 0.236 247 N C -0.857 174.628 175.510 -0.041 0.000 1.154 247 N CA 0.263 53.285 53.050 -0.047 0.000 0.866 247 N CB 0.964 39.433 38.487 -0.030 0.000 1.093 247 N HN 0.022 nan 8.380 nan 0.000 0.515 248 D N 0.267 120.636 120.400 -0.052 0.000 3.099 248 D HA -0.122 4.519 4.640 0.002 0.000 0.213 248 D C -1.032 175.267 176.300 -0.002 0.000 1.121 248 D CA 0.701 54.677 54.000 -0.040 0.000 0.951 248 D CB -1.500 39.279 40.800 -0.035 0.000 1.102 248 D HN 0.397 nan 8.370 nan 0.000 0.423 249 N N 1.103 119.805 118.700 0.003 0.000 2.402 249 N HA 0.080 4.822 4.740 0.002 0.000 0.259 249 N C 0.132 175.691 175.510 0.081 0.000 1.167 249 N CA 0.026 53.100 53.050 0.041 0.000 0.949 249 N CB -0.139 38.364 38.487 0.027 0.000 1.212 249 N HN 0.351 nan 8.380 nan 0.000 0.493 250 H N 3.501 122.573 119.070 0.002 0.000 3.282 250 H HA -0.072 4.485 4.556 0.002 0.000 0.242 250 H C 0.978 176.315 175.328 0.016 0.000 0.880 250 H CA -0.241 55.814 56.048 0.012 0.000 1.392 250 H CB 0.216 29.997 29.762 0.033 0.000 1.525 250 H HN 0.452 nan 8.280 nan 0.000 0.515 251 I N 4.795 125.430 120.570 0.108 0.000 2.162 251 I HA -0.052 4.119 4.170 0.002 0.000 0.238 251 I C 0.657 176.909 176.117 0.225 0.000 1.076 251 I CA 0.875 62.246 61.300 0.120 0.000 1.353 251 I CB -0.426 37.580 38.000 0.009 0.000 1.063 251 I HN 0.566 nan 8.210 nan 0.000 0.408 252 I N 0.581 121.203 120.570 0.086 0.000 2.739 252 I HA 0.148 4.319 4.170 0.002 0.000 0.288 252 I C -1.986 174.129 176.117 -0.004 0.000 1.582 252 I CA -0.817 60.592 61.300 0.183 0.000 1.035 252 I CB 1.427 39.522 38.000 0.160 0.000 1.432 252 I HN 0.183 nan 8.210 nan 0.000 0.444 253 D N 5.003 125.503 120.400 0.166 0.000 2.272 253 D HA 0.801 5.442 4.640 0.002 0.000 0.247 253 D C -0.881 175.470 176.300 0.084 0.000 0.990 253 D CA -0.546 53.460 54.000 0.010 0.000 0.931 253 D CB 1.962 42.917 40.800 0.258 0.000 1.195 253 D HN 0.420 nan 8.370 nan 0.000 0.477 254 S N -0.153 115.515 115.700 -0.053 0.000 2.564 254 S HA 0.660 5.131 4.470 0.002 0.000 0.274 254 S C -1.883 172.753 174.600 0.060 0.000 1.124 254 S CA -0.862 57.367 58.200 0.049 0.000 0.869 254 S CB 0.489 63.728 63.200 0.066 0.000 1.105 254 S HN 0.399 nan 8.310 nan 0.000 0.472 255 F N 2.509 122.582 119.950 0.205 0.000 2.482 255 F HA 0.470 4.998 4.527 0.002 0.000 0.331 255 F C 0.363 176.209 175.800 0.076 0.000 1.115 255 F CA -0.810 57.307 58.000 0.194 0.000 0.955 255 F CB 1.900 40.998 39.000 0.163 0.000 1.136 255 F HN 0.583 nan 8.300 nan 0.000 0.452 256 N N 3.907 122.777 118.700 0.284 0.000 2.473 256 N HA 0.686 5.427 4.740 0.002 0.000 0.291 256 N C -1.336 174.235 175.510 0.102 0.000 1.083 256 N CA -0.481 52.653 53.050 0.139 0.000 0.951 256 N CB 1.122 39.669 38.487 0.099 0.000 1.164 256 N HN 0.545 nan 8.380 nan 0.000 0.480 257 I N -1.295 119.303 120.570 0.047 0.000 2.656 257 I HA 0.531 4.702 4.170 0.002 0.000 0.292 257 I C -0.488 175.630 176.117 0.001 0.000 1.144 257 I CA -1.100 60.212 61.300 0.019 0.000 1.038 257 I CB 2.024 40.023 38.000 -0.001 0.000 1.244 257 I HN 0.335 nan 8.210 nan 0.000 0.420 258 R N 2.623 123.118 120.500 -0.009 0.000 2.817 258 R HA -0.048 4.293 4.340 0.002 0.000 0.264 258 R C 0.903 177.191 176.300 -0.021 0.000 1.009 258 R CA 0.084 56.172 56.100 -0.020 0.000 1.133 258 R CB 0.294 30.574 30.300 -0.034 0.000 1.013 258 R HN 0.740 nan 8.270 nan 0.000 0.453 259 Q N 1.848 121.635 119.800 -0.021 0.000 2.124 259 Q HA -0.186 4.155 4.340 0.002 0.000 0.202 259 Q C 0.469 176.452 176.000 -0.027 0.000 0.977 259 Q CA 2.221 58.012 55.803 -0.020 0.000 0.850 259 Q CB -0.021 28.707 28.738 -0.016 0.000 0.901 259 Q HN 0.647 nan 8.270 nan 0.000 0.429 260 D N -0.610 119.769 120.400 -0.034 0.000 2.205 260 D HA -0.215 4.426 4.640 0.002 0.000 0.190 260 D C 1.741 178.017 176.300 -0.041 0.000 1.002 260 D CA 2.435 56.409 54.000 -0.044 0.000 0.848 260 D CB -0.849 39.914 40.800 -0.061 0.000 0.975 260 D HN 0.269 nan 8.370 nan 0.000 0.449 261 T N 0.296 114.827 114.554 -0.039 0.000 2.699 261 T HA -0.239 4.112 4.350 0.002 0.000 0.268 261 T C 1.787 176.472 174.700 -0.026 0.000 1.036 261 T CA 1.653 63.747 62.100 -0.011 0.000 1.147 261 T CB -0.380 68.488 68.868 0.001 0.000 0.862 261 T HN 0.089 nan 8.240 nan 0.000 0.446 262 M N 2.278 121.857 119.600 -0.036 0.000 2.192 262 M HA -0.164 4.317 4.480 0.002 0.000 0.259 262 M C 1.489 177.745 176.300 -0.074 0.000 1.071 262 M CA 1.548 56.819 55.300 -0.050 0.000 1.082 262 M CB -0.598 31.984 32.600 -0.030 0.000 1.373 262 M HN 0.124 nan 8.290 nan 0.000 0.408 263 N N 0.084 118.746 118.700 -0.064 0.000 2.132 263 N HA -0.056 4.685 4.740 0.002 0.000 0.187 263 N C 1.754 177.200 175.510 -0.108 0.000 1.038 263 N CA 2.054 55.056 53.050 -0.081 0.000 0.846 263 N CB -1.143 37.310 38.487 -0.056 0.000 1.012 263 N HN 0.508 nan 8.380 nan 0.000 0.429 264 V N 0.179 120.047 119.914 -0.076 0.000 2.794 264 V HA -0.058 4.063 4.120 0.002 0.000 0.260 264 V C 1.217 177.183 176.094 -0.214 0.000 1.103 264 V CA 0.560 62.805 62.300 -0.092 0.000 1.125 264 V CB -1.378 30.471 31.823 0.044 0.000 0.702 264 V HN -0.083 nan 8.190 nan 0.000 0.494 265 V N 1.935 121.714 119.914 -0.224 0.000 2.585 265 V HA 0.157 4.278 4.120 0.002 0.000 0.296 265 V C -1.909 173.951 176.094 -0.390 0.000 1.035 265 V CA -0.975 61.107 62.300 -0.363 0.000 1.084 265 V CB 0.369 32.037 31.823 -0.259 0.000 0.953 265 V HN 0.372 nan 8.190 nan 0.000 0.483 266 P HA 0.084 nan 4.420 nan 0.000 0.262 266 P C -0.360 176.804 177.300 -0.226 0.000 1.455 266 P CA 0.068 62.944 63.100 -0.374 0.000 1.217 266 P CB -0.193 31.236 31.700 -0.453 0.000 1.625 267 K N 3.122 123.386 120.400 -0.227 0.000 2.118 267 K HA 0.590 4.911 4.320 0.002 0.000 0.267 267 K C -0.357 176.158 176.600 -0.141 0.000 0.991 267 K CA -0.714 55.430 56.287 -0.238 0.000 0.916 267 K CB 1.195 33.404 32.500 -0.484 0.000 1.041 267 K HN 0.059 nan 8.250 nan 0.000 0.455 268 I N 2.151 122.713 120.570 -0.013 0.000 2.730 268 I HA 0.368 4.539 4.170 0.002 0.000 0.298 268 I C -1.081 175.258 176.117 0.369 0.000 1.089 268 I CA -1.023 60.366 61.300 0.149 0.000 1.041 268 I CB 1.682 39.753 38.000 0.119 0.000 1.235 268 I HN 0.733 nan 8.210 nan 0.000 0.423 269 F N 6.164 126.278 119.950 0.275 0.000 2.443 269 F HA 0.767 5.296 4.527 0.002 0.000 0.335 269 F C -0.764 175.119 175.800 0.138 0.000 1.104 269 F CA -0.598 57.567 58.000 0.275 0.000 1.013 269 F CB 1.328 40.487 39.000 0.266 0.000 1.136 269 F HN 0.298 nan 8.300 nan 0.000 0.470 270 I N 5.867 126.062 120.570 -0.623 0.000 2.763 270 I HA 0.190 4.361 4.170 0.002 0.000 0.279 270 I C -1.365 174.440 176.117 -0.519 0.000 1.495 270 I CA -0.182 60.909 61.300 -0.348 0.000 1.125 270 I CB 1.001 38.952 38.000 -0.083 0.000 1.467 270 I HN 0.731 nan 8.210 nan 0.000 0.423 271 D N 5.769 125.908 120.400 -0.434 0.000 3.027 271 D HA -0.154 4.487 4.640 0.002 0.000 0.219 271 D C 0.243 176.321 176.300 -0.370 0.000 1.110 271 D CA 1.224 55.059 54.000 -0.275 0.000 0.841 271 D CB -1.053 39.640 40.800 -0.178 0.000 1.096 271 D HN 0.789 nan 8.370 nan 0.000 0.435 272 N N -1.674 116.605 118.700 -0.700 0.000 2.708 272 N HA -0.237 4.504 4.740 0.002 0.000 0.251 272 N C 0.086 175.345 175.510 -0.418 0.000 1.123 272 N CA 1.633 54.477 53.050 -0.343 0.000 0.739 272 N CB -1.633 36.866 38.487 0.019 0.000 1.113 272 N HN 0.686 nan 8.380 nan 0.000 0.561 273 I N -4.753 115.426 120.570 -0.651 0.000 2.769 273 I HA 0.578 4.749 4.170 0.002 0.000 0.298 273 I C -0.691 175.245 176.117 -0.301 0.000 1.128 273 I CA -1.341 59.750 61.300 -0.348 0.000 1.031 273 I CB 1.179 39.096 38.000 -0.140 0.000 1.235 273 I HN -0.183 nan 8.210 nan 0.000 0.423 274 Y N 5.121 125.380 120.300 -0.067 0.000 2.320 274 Y HA 0.712 5.263 4.550 0.002 0.000 0.334 274 Y C 0.336 176.234 175.900 -0.005 0.000 1.055 274 Y CA -1.219 56.870 58.100 -0.017 0.000 1.143 274 Y CB 1.337 39.818 38.460 0.034 0.000 1.193 274 Y HN 0.671 nan 8.280 nan 0.000 0.477 275 I N -0.391 120.290 120.570 0.184 0.000 2.797 275 I HA 0.691 4.862 4.170 0.002 0.000 0.307 275 I C -0.947 175.218 176.117 0.080 0.000 1.033 275 I CA -1.359 60.011 61.300 0.117 0.000 1.071 275 I CB 1.813 39.852 38.000 0.064 0.000 1.255 275 I HN 0.112 nan 8.210 nan 0.000 0.445 276 V N 3.595 123.568 119.914 0.099 0.000 2.397 276 V HA 0.005 4.127 4.120 0.002 0.000 0.262 276 V C 0.482 176.626 176.094 0.084 0.000 1.047 276 V CA -0.051 62.297 62.300 0.080 0.000 1.003 276 V CB 0.046 31.973 31.823 0.173 0.000 1.037 276 V HN 0.857 nan 8.190 nan 0.000 0.480 277 D N 8.132 128.556 120.400 0.040 0.000 3.434 277 D HA -0.111 4.530 4.640 0.002 0.000 0.215 277 D C -1.341 175.016 176.300 0.096 0.000 1.157 277 D CA -0.549 53.490 54.000 0.065 0.000 0.785 277 D CB 1.190 42.054 40.800 0.108 0.000 1.164 277 D HN 0.293 nan 8.370 nan 0.000 0.580 278 P HA -0.175 nan 4.420 nan 0.000 0.218 278 P C 1.260 178.663 177.300 0.172 0.000 1.147 278 P CA 1.342 64.402 63.100 -0.066 0.000 0.827 278 P CB 0.165 31.570 31.700 -0.493 0.000 0.778 279 T N -1.216 113.531 114.554 0.320 0.000 2.614 279 T HA -0.180 4.171 4.350 0.002 0.000 0.263 279 T C 1.394 176.247 174.700 0.254 0.000 1.055 279 T CA 1.195 63.507 62.100 0.354 0.000 1.162 279 T CB -1.135 67.965 68.868 0.387 0.000 0.863 279 T HN -0.003 nan 8.240 nan 0.000 0.414 280 F N 2.039 122.028 119.950 0.065 0.000 2.043 280 F HA -0.193 4.335 4.527 0.002 0.000 0.297 280 F C 2.678 178.505 175.800 0.045 0.000 1.121 280 F CA 1.630 59.632 58.000 0.002 0.000 1.199 280 F CB -0.699 38.274 39.000 -0.045 0.000 0.968 280 F HN 0.175 nan 8.300 nan 0.000 0.478 281 Q N -0.703 119.220 119.800 0.205 0.000 2.325 281 Q HA -0.250 4.092 4.340 0.002 0.000 0.211 281 Q C 2.010 178.044 176.000 0.055 0.000 0.988 281 Q CA 1.548 57.426 55.803 0.125 0.000 0.887 281 Q CB -0.486 28.345 28.738 0.156 0.000 0.915 281 Q HN 0.415 nan 8.270 nan 0.000 0.440 282 L N -0.179 121.092 121.223 0.079 0.000 2.307 282 L HA -0.041 4.300 4.340 0.002 0.000 0.211 282 L C 1.743 178.640 176.870 0.045 0.000 1.099 282 L CA 1.023 55.920 54.840 0.095 0.000 0.816 282 L CB -0.223 41.933 42.059 0.163 0.000 0.952 282 L HN 0.148 nan 8.230 nan 0.000 0.455 283 L N -0.149 121.052 121.223 -0.038 0.000 2.056 283 L HA -0.165 4.176 4.340 0.002 0.000 0.207 283 L C 2.225 179.028 176.870 -0.111 0.000 1.078 283 L CA 1.381 56.167 54.840 -0.089 0.000 0.749 283 L CB -1.360 40.557 42.059 -0.236 0.000 0.901 283 L HN 0.416 nan 8.230 nan 0.000 0.433 284 N N -0.275 118.312 118.700 -0.189 0.000 2.223 284 N HA -0.212 4.529 4.740 0.002 0.000 0.185 284 N C 1.812 177.251 175.510 -0.118 0.000 1.016 284 N CA 0.999 53.955 53.050 -0.157 0.000 0.863 284 N CB -0.135 38.261 38.487 -0.151 0.000 0.983 284 N HN 0.174 nan 8.380 nan 0.000 0.429 285 M N 1.510 121.069 119.600 -0.068 0.000 2.089 285 M HA -0.117 4.364 4.480 0.002 0.000 0.257 285 M C 1.779 178.082 176.300 0.005 0.000 1.071 285 M CA 1.417 56.694 55.300 -0.039 0.000 1.096 285 M CB -0.460 32.201 32.600 0.102 0.000 1.330 285 M HN 0.079 nan 8.290 nan 0.000 0.403 286 I N -1.341 119.277 120.570 0.080 0.000 2.353 286 I HA -0.251 3.920 4.170 0.002 0.000 0.248 286 I C 2.351 178.524 176.117 0.094 0.000 1.119 286 I CA 1.061 62.446 61.300 0.141 0.000 1.417 286 I CB -0.606 37.461 38.000 0.113 0.000 1.078 286 I HN 0.290 nan 8.210 nan 0.000 0.421 287 K N 0.937 121.357 120.400 0.033 0.000 2.217 287 K HA -0.134 4.187 4.320 0.002 0.000 0.202 287 K C 2.226 178.797 176.600 -0.049 0.000 1.051 287 K CA 0.921 57.247 56.287 0.066 0.000 0.952 287 K CB 0.048 32.561 32.500 0.020 0.000 0.736 287 K HN 0.235 nan 8.250 nan 0.000 0.453 288 M N -0.305 119.172 119.600 -0.204 0.000 2.099 288 M HA -0.108 4.374 4.480 0.002 0.000 0.262 288 M C 0.959 177.036 176.300 -0.371 0.000 1.067 288 M CA 1.683 56.761 55.300 -0.371 0.000 1.124 288 M CB -0.087 32.150 32.600 -0.605 0.000 1.353 288 M HN 0.020 nan 8.290 nan 0.000 0.410 289 F N 0.047 119.936 119.950 -0.102 0.000 2.788 289 F HA -0.040 4.488 4.527 0.002 0.000 0.300 289 F C 2.111 177.845 175.800 -0.109 0.000 1.229 289 F CA 0.340 58.259 58.000 -0.136 0.000 1.446 289 F CB -0.266 38.643 39.000 -0.151 0.000 1.118 289 F HN 0.256 nan 8.300 nan 0.000 0.579 290 S N -0.408 115.326 115.700 0.058 0.000 2.557 290 S HA 0.033 4.504 4.470 0.002 0.000 0.223 290 S C 0.535 175.143 174.600 0.013 0.000 0.969 290 S CA -0.297 57.928 58.200 0.043 0.000 0.927 290 S CB -0.163 63.122 63.200 0.143 0.000 0.806 290 S HN 0.203 nan 8.310 nan 0.000 0.489 291 Q N 2.166 121.942 119.800 -0.041 0.000 2.465 291 Q HA 0.343 4.684 4.340 0.002 0.000 0.237 291 Q C 0.842 176.774 176.000 -0.113 0.000 1.051 291 Q CA -0.328 55.417 55.803 -0.095 0.000 0.874 291 Q CB 0.029 28.689 28.738 -0.130 0.000 1.207 291 Q HN 0.521 nan 8.270 nan 0.000 0.508 292 I N 2.936 123.406 120.570 -0.165 0.000 2.121 292 I HA -0.415 3.757 4.170 0.002 0.000 0.243 292 I C 1.539 177.590 176.117 -0.109 0.000 1.047 292 I CA 2.405 63.610 61.300 -0.158 0.000 1.308 292 I CB -0.011 37.815 38.000 -0.290 0.000 1.015 292 I HN 0.874 nan 8.210 nan 0.000 0.410 293 D N 0.919 121.239 120.400 -0.133 0.000 2.200 293 D HA -0.294 4.347 4.640 0.002 0.000 0.192 293 D C 1.875 178.149 176.300 -0.043 0.000 1.008 293 D CA 1.675 55.628 54.000 -0.078 0.000 0.872 293 D CB -0.237 40.511 40.800 -0.086 0.000 0.923 293 D HN 0.375 nan 8.370 nan 0.000 0.447 294 R N -0.177 120.286 120.500 -0.062 0.000 2.307 294 R HA 0.138 4.479 4.340 0.002 0.000 0.199 294 R C 2.070 178.376 176.300 0.009 0.000 1.000 294 R CA -0.038 56.029 56.100 -0.055 0.000 1.023 294 R CB -0.218 29.979 30.300 -0.172 0.000 0.908 294 R HN 0.426 nan 8.270 nan 0.000 0.473 295 L N -0.008 121.223 121.223 0.012 0.000 2.513 295 L HA 0.090 4.431 4.340 0.002 0.000 0.222 295 L C 0.986 177.871 176.870 0.024 0.000 1.096 295 L CA 0.533 55.386 54.840 0.021 0.000 0.857 295 L CB 0.057 42.112 42.059 -0.006 0.000 1.026 295 L HN 0.100 nan 8.230 nan 0.000 0.469 296 E N -0.109 120.106 120.200 0.024 0.000 2.445 296 E HA -0.053 4.298 4.350 0.002 0.000 0.189 296 E C 0.125 176.765 176.600 0.066 0.000 1.069 296 E CA 0.152 56.574 56.400 0.036 0.000 0.871 296 E CB 0.324 30.038 29.700 0.022 0.000 0.991 296 E HN 0.382 nan 8.360 nan 0.000 0.481 297 D N -0.476 119.980 120.400 0.093 0.000 2.473 297 D HA 0.030 4.671 4.640 0.002 0.000 0.242 297 D C 1.202 177.685 176.300 0.305 0.000 1.106 297 D CA -0.084 54.026 54.000 0.184 0.000 0.854 297 D CB 0.465 41.373 40.800 0.180 0.000 1.192 297 D HN 0.008 nan 8.370 nan 0.000 0.503 298 L N 0.135 121.451 121.223 0.155 0.000 2.127 298 L HA 0.224 4.565 4.340 0.002 0.000 0.203 298 L C 0.857 177.823 176.870 0.160 0.000 1.080 298 L CA 1.177 56.099 54.840 0.137 0.000 0.768 298 L CB -0.034 41.956 42.059 -0.116 0.000 0.924 298 L HN -0.252 nan 8.230 nan 0.000 0.444 299 S N 0.435 116.190 115.700 0.093 0.000 3.864 299 S HA 0.113 4.584 4.470 0.002 0.000 0.202 299 S C 0.652 175.306 174.600 0.090 0.000 1.402 299 S CA 0.143 58.385 58.200 0.071 0.000 1.072 299 S CB -0.406 62.821 63.200 0.044 0.000 1.383 299 S HN 0.380 nan 8.310 nan 0.000 0.458 300 K N 0.080 120.558 120.400 0.131 0.000 3.060 300 K HA 0.110 4.432 4.320 0.002 0.000 0.250 300 K C -0.533 176.124 176.600 0.095 0.000 2.263 300 K CA -0.452 55.901 56.287 0.109 0.000 1.402 300 K CB 0.218 32.794 32.500 0.127 0.000 2.541 300 K HN -0.010 nan 8.250 nan 0.000 0.469 301 D N 2.698 123.179 120.400 0.135 0.000 3.179 301 D HA 0.191 4.832 4.640 0.002 0.000 0.267 301 D C -2.220 174.104 176.300 0.039 0.000 1.348 301 D CA -1.501 52.485 54.000 -0.024 0.000 0.897 301 D CB 0.774 41.405 40.800 -0.282 0.000 1.062 301 D HN 0.008 nan 8.370 nan 0.000 0.494 302 P HA -0.188 nan 4.420 nan 0.000 0.221 302 P C 1.374 178.738 177.300 0.106 0.000 1.141 302 P CA 1.028 64.228 63.100 0.168 0.000 0.794 302 P CB 0.346 32.096 31.700 0.083 0.000 0.764 303 E N -0.242 119.962 120.200 0.008 0.000 2.201 303 E HA -0.076 4.275 4.350 0.002 0.000 0.193 303 E C 1.856 178.397 176.600 -0.097 0.000 0.957 303 E CA 0.626 57.012 56.400 -0.023 0.000 0.858 303 E CB -0.913 28.768 29.700 -0.032 0.000 0.816 303 E HN 0.158 nan 8.360 nan 0.000 0.475 304 K N 0.833 121.072 120.400 -0.269 0.000 2.034 304 K HA -0.185 4.137 4.320 0.002 0.000 0.214 304 K C 1.962 178.335 176.600 -0.378 0.000 1.051 304 K CA 2.232 58.255 56.287 -0.439 0.000 0.931 304 K CB -0.391 31.627 32.500 -0.804 0.000 0.715 304 K HN 0.141 nan 8.250 nan 0.000 0.446 305 F N 0.517 120.520 119.950 0.088 0.000 2.367 305 F HA 0.023 4.552 4.527 0.002 0.000 0.298 305 F C 2.059 177.908 175.800 0.082 0.000 1.094 305 F CA 0.637 58.715 58.000 0.129 0.000 1.409 305 F CB -0.580 38.557 39.000 0.228 0.000 1.064 305 F HN 0.145 nan 8.300 nan 0.000 0.528 306 N N 0.472 119.275 118.700 0.172 0.000 2.334 306 N HA -0.172 4.569 4.740 0.002 0.000 0.187 306 N C 1.659 177.216 175.510 0.077 0.000 1.016 306 N CA 1.137 54.247 53.050 0.101 0.000 0.879 306 N CB -0.093 38.426 38.487 0.055 0.000 0.965 306 N HN 0.317 nan 8.380 nan 0.000 0.438 307 A N 0.509 123.370 122.820 0.068 0.000 1.884 307 A HA 0.063 4.384 4.320 0.002 0.000 0.212 307 A C 2.009 179.648 177.584 0.092 0.000 1.265 307 A CA 0.457 52.532 52.037 0.062 0.000 0.626 307 A CB -0.263 18.759 19.000 0.037 0.000 0.943 307 A HN 0.228 nan 8.150 nan 0.000 0.466 308 R N -0.777 119.787 120.500 0.106 0.000 2.113 308 R HA -0.254 4.087 4.340 0.002 0.000 0.244 308 R C 2.115 178.502 176.300 0.146 0.000 1.142 308 R CA 1.848 58.023 56.100 0.126 0.000 0.953 308 R CB -0.986 29.403 30.300 0.149 0.000 0.860 308 R HN 0.561 nan 8.270 nan 0.000 0.438 309 M N 1.729 121.434 119.600 0.175 0.000 3.903 309 M HA -0.285 4.196 4.480 0.002 0.000 0.297 309 M C 2.291 178.674 176.300 0.138 0.000 1.035 309 M CA 2.394 57.795 55.300 0.167 0.000 1.052 309 M CB -0.901 31.789 32.600 0.150 0.000 1.178 309 M HN 0.178 nan 8.290 nan 0.000 0.648 310 A N -1.417 121.467 122.820 0.107 0.000 1.997 310 A HA -0.219 4.102 4.320 0.002 0.000 0.221 310 A C 2.133 179.798 177.584 0.136 0.000 1.172 310 A CA 2.636 54.734 52.037 0.101 0.000 0.645 310 A CB -1.769 17.271 19.000 0.067 0.000 0.813 310 A HN 0.818 nan 8.150 nan 0.000 0.454 311 T N -0.403 114.228 114.554 0.128 0.000 2.946 311 T HA -0.109 4.243 4.350 0.002 0.000 0.271 311 T C 1.711 176.523 174.700 0.185 0.000 1.104 311 T CA 1.663 63.845 62.100 0.136 0.000 1.114 311 T CB -0.250 68.681 68.868 0.106 0.000 0.867 311 T HN 0.542 nan 8.240 nan 0.000 0.513 312 M N -0.246 119.472 119.600 0.198 0.000 2.556 312 M HA 0.238 4.720 4.480 0.002 0.000 0.259 312 M C 2.036 178.527 176.300 0.318 0.000 1.175 312 M CA 0.777 56.230 55.300 0.253 0.000 1.202 312 M CB -0.270 32.456 32.600 0.209 0.000 1.298 312 M HN 0.103 nan 8.290 nan 0.000 0.492 313 L N 0.441 121.828 121.223 0.273 0.000 2.129 313 L HA -0.248 4.093 4.340 0.002 0.000 0.212 313 L C 2.410 179.534 176.870 0.423 0.000 1.087 313 L CA 1.281 56.331 54.840 0.350 0.000 0.757 313 L CB -0.591 41.559 42.059 0.152 0.000 0.896 313 L HN 0.307 nan 8.230 nan 0.000 0.434 314 E N -0.717 119.671 120.200 0.313 0.000 2.046 314 E HA -0.243 4.109 4.350 0.002 0.000 0.190 314 E C 2.003 178.794 176.600 0.319 0.000 0.982 314 E CA 1.184 57.756 56.400 0.287 0.000 0.800 314 E CB -0.321 29.504 29.700 0.208 0.000 0.756 314 E HN 0.411 nan 8.360 nan 0.000 0.449 315 Y N 0.995 121.423 120.300 0.212 0.000 2.036 315 Y HA -0.278 4.274 4.550 0.002 0.000 0.273 315 Y C 2.252 178.265 175.900 0.188 0.000 1.135 315 Y CA 2.658 60.885 58.100 0.213 0.000 1.106 315 Y CB -0.964 37.606 38.460 0.183 0.000 0.976 315 Y HN 0.039 nan 8.280 nan 0.000 0.483 316 V N 0.201 120.214 119.914 0.166 0.000 2.252 316 V HA -0.330 3.792 4.120 0.002 0.000 0.249 316 V C 2.487 178.547 176.094 -0.058 0.000 1.056 316 V CA 2.462 64.805 62.300 0.071 0.000 1.022 316 V CB -1.327 30.666 31.823 0.283 0.000 0.641 316 V HN 0.502 nan 8.190 nan 0.000 0.445 317 R N -0.661 119.844 120.500 0.010 0.000 2.133 317 R HA -0.262 4.079 4.340 0.002 0.000 0.247 317 R C 2.337 178.605 176.300 -0.052 0.000 1.151 317 R CA 2.566 58.596 56.100 -0.115 0.000 0.971 317 R CB -0.530 29.834 30.300 0.107 0.000 0.866 317 R HN 0.771 nan 8.270 nan 0.000 0.447 318 Y N 0.574 120.806 120.300 -0.113 0.000 2.314 318 Y HA 0.029 4.581 4.550 0.002 0.000 0.294 318 Y C 2.020 177.765 175.900 -0.258 0.000 1.119 318 Y CA 1.618 59.634 58.100 -0.139 0.000 1.179 318 Y CB -0.300 38.107 38.460 -0.088 0.000 1.025 318 Y HN -0.045 nan 8.280 nan 0.000 0.541 319 T N 0.048 114.119 114.554 -0.806 0.000 2.732 319 T HA -0.098 4.254 4.350 0.002 0.000 0.261 319 T C 0.766 174.897 174.700 -0.948 0.000 1.040 319 T CA 1.765 63.199 62.100 -1.109 0.000 1.145 319 T CB -0.299 67.718 68.868 -1.419 0.000 0.866 319 T HN 0.447 nan 8.240 nan 0.000 0.427 320 H N 0.160 119.039 119.070 -0.318 0.000 2.467 320 H HA 0.416 4.974 4.556 0.002 0.000 0.275 320 H C 1.189 176.385 175.328 -0.220 0.000 1.131 320 H CA -0.281 55.630 56.048 -0.229 0.000 0.989 320 H CB -0.299 29.360 29.762 -0.172 0.000 1.696 320 H HN 0.452 nan 8.280 nan 0.000 0.574 321 G N 2.680 111.368 108.800 -0.187 0.000 2.196 321 G HA2 -0.267 3.694 3.960 0.002 0.000 0.261 321 G HA3 -0.267 3.694 3.960 0.002 0.000 0.261 321 G C 0.179 174.949 174.900 -0.216 0.000 0.832 321 G CA -0.191 44.807 45.100 -0.170 0.000 1.246 321 G HN 0.315 nan 8.290 nan 0.000 0.383 322 I N 1.184 121.542 120.570 -0.354 0.000 2.505 322 I HA 0.046 4.217 4.170 0.002 0.000 0.287 322 I C 1.366 177.085 176.117 -0.664 0.000 1.104 322 I CA -0.876 60.099 61.300 -0.542 0.000 1.387 322 I CB 0.811 38.347 38.000 -0.774 0.000 1.404 322 I HN 0.105 nan 8.210 nan 0.000 0.528 323 V N 8.957 128.682 119.914 -0.315 0.000 2.500 323 V HA -0.094 4.027 4.120 0.002 0.000 0.267 323 V C 0.056 176.145 176.094 -0.008 0.000 0.977 323 V CA 0.686 62.906 62.300 -0.133 0.000 1.151 323 V CB -1.122 30.674 31.823 -0.046 0.000 1.013 323 V HN 0.460 nan 8.190 nan 0.000 0.467 324 F N 6.869 126.837 119.950 0.031 0.000 2.318 324 F HA 0.415 4.943 4.527 0.002 0.000 0.356 324 F C 0.327 176.143 175.800 0.027 0.000 1.109 324 F CA -1.020 57.000 58.000 0.034 0.000 1.234 324 F CB 0.689 39.714 39.000 0.040 0.000 1.545 324 F HN 0.599 nan 8.300 nan 0.000 0.534 325 D N 1.240 121.771 120.400 0.218 0.000 2.788 325 D HA 0.146 4.788 4.640 0.002 0.000 0.247 325 D C 0.907 177.265 176.300 0.097 0.000 1.236 325 D CA -0.658 53.415 54.000 0.120 0.000 0.898 325 D CB 1.681 42.532 40.800 0.084 0.000 1.401 325 D HN 0.479 nan 8.370 nan 0.000 0.549 326 G N 2.276 111.114 108.800 0.063 0.000 2.626 326 G HA2 -0.322 3.640 3.960 0.002 0.000 0.224 326 G HA3 -0.322 3.640 3.960 0.002 0.000 0.224 326 G C 0.932 175.861 174.900 0.048 0.000 1.095 326 G CA 0.677 45.804 45.100 0.045 0.000 0.738 326 G HN 0.515 nan 8.290 nan 0.000 0.600 327 K N 0.710 121.139 120.400 0.049 0.000 2.382 327 K HA 0.152 4.473 4.320 0.002 0.000 0.286 327 K C -0.610 176.020 176.600 0.051 0.000 1.062 327 K CA -0.097 56.215 56.287 0.042 0.000 1.000 327 K CB 0.263 32.783 32.500 0.033 0.000 0.954 327 K HN 0.072 nan 8.250 nan 0.000 0.470 328 R N 3.601 124.130 120.500 0.049 0.000 2.603 328 R HA 0.098 4.439 4.340 0.002 0.000 0.280 328 R C -0.932 175.403 176.300 0.057 0.000 1.185 328 R CA -0.636 55.499 56.100 0.059 0.000 1.039 328 R CB 0.403 30.750 30.300 0.080 0.000 1.247 328 R HN 0.941 nan 8.270 nan 0.000 0.413 329 N N 1.630 120.361 118.700 0.052 0.000 2.366 329 N HA 0.123 4.864 4.740 0.002 0.000 0.277 329 N C -0.193 175.373 175.510 0.092 0.000 1.275 329 N CA -0.363 52.717 53.050 0.050 0.000 0.964 329 N CB 0.259 38.757 38.487 0.018 0.000 1.167 329 N HN 0.470 nan 8.380 nan 0.000 0.568 330 N N -1.456 117.294 118.700 0.083 0.000 2.712 330 N HA -0.214 4.527 4.740 0.002 0.000 0.261 330 N C -0.842 174.817 175.510 0.247 0.000 0.950 330 N CA 0.767 53.903 53.050 0.143 0.000 0.821 330 N CB -0.920 37.621 38.487 0.091 0.000 0.919 330 N HN 0.520 nan 8.380 nan 0.000 0.551 331 M N -0.143 119.542 119.600 0.142 0.000 2.527 331 M HA 0.380 4.861 4.480 0.002 0.000 0.283 331 M C -1.644 174.690 176.300 0.055 0.000 1.188 331 M CA -2.054 53.302 55.300 0.094 0.000 0.941 331 M CB -0.510 32.136 32.600 0.077 0.000 1.498 331 M HN -0.161 nan 8.290 nan 0.000 0.510 332 P HA -0.173 nan 4.420 nan 0.000 0.015 332 P C -1.009 176.307 177.300 0.028 0.000 0.540 332 P CA 0.455 63.566 63.100 0.019 0.000 1.034 332 P CB -1.208 30.507 31.700 0.025 0.000 1.906 333 M N -0.953 118.668 119.600 0.035 0.000 2.219 333 M HA -0.095 4.386 4.480 0.002 0.000 0.340 333 M C 0.891 177.211 176.300 0.033 0.000 1.135 333 M CA 0.858 56.193 55.300 0.057 0.000 0.976 333 M CB -0.346 32.301 32.600 0.080 0.000 1.713 333 M HN 0.116 nan 8.290 nan 0.000 0.457 334 K N 2.402 122.822 120.400 0.033 0.000 2.367 334 K HA 0.077 4.398 4.320 0.002 0.000 0.275 334 K C -1.137 175.465 176.600 0.004 0.000 1.125 334 K CA -0.048 56.247 56.287 0.015 0.000 1.133 334 K CB -0.034 32.475 32.500 0.014 0.000 0.875 334 K HN 0.747 nan 8.250 nan 0.000 0.467 335 C N 6.340 125.633 119.300 -0.012 0.000 2.307 335 C HA 0.427 4.888 4.460 0.002 0.000 0.340 335 C C -0.082 174.886 174.990 -0.036 0.000 1.275 335 C CA -1.204 57.795 59.018 -0.032 0.000 1.811 335 C CB -0.505 27.201 27.740 -0.056 0.000 2.372 335 C HN 0.561 nan 8.230 nan 0.000 0.531 336 I N 4.676 125.221 120.570 -0.042 0.000 2.390 336 I HA 0.307 4.478 4.170 0.002 0.000 0.283 336 I C 0.058 176.140 176.117 -0.057 0.000 1.016 336 I CA -1.091 60.184 61.300 -0.042 0.000 1.151 336 I CB 0.686 38.665 38.000 -0.035 0.000 1.293 336 I HN 0.592 nan 8.210 nan 0.000 0.458 337 I N 4.889 125.427 120.570 -0.054 0.000 2.243 337 I HA 0.076 4.247 4.170 0.002 0.000 0.297 337 I C 0.751 176.838 176.117 -0.051 0.000 1.161 337 I CA -0.246 61.019 61.300 -0.059 0.000 1.298 337 I CB -0.039 37.933 38.000 -0.047 0.000 1.475 337 I HN 0.473 nan 8.210 nan 0.000 0.561 338 D N 5.738 126.101 120.400 -0.063 0.000 2.412 338 D HA -0.105 4.536 4.640 0.002 0.000 0.257 338 D C 0.872 177.144 176.300 -0.045 0.000 1.217 338 D CA 0.588 54.556 54.000 -0.053 0.000 0.897 338 D CB 0.967 41.728 40.800 -0.065 0.000 1.132 338 D HN 0.583 nan 8.370 nan 0.000 0.493 339 E N 3.167 123.350 120.200 -0.028 0.000 2.442 339 E HA -0.060 4.291 4.350 0.002 0.000 0.195 339 E C 0.887 177.480 176.600 -0.011 0.000 1.030 339 E CA 0.028 56.419 56.400 -0.014 0.000 0.869 339 E CB 0.310 30.009 29.700 -0.003 0.000 0.857 339 E HN 0.417 nan 8.360 nan 0.000 0.505 340 N N 0.756 119.445 118.700 -0.017 0.000 2.416 340 N HA -0.028 4.713 4.740 0.002 0.000 0.177 340 N C 0.755 176.256 175.510 -0.015 0.000 1.036 340 N CA 0.583 53.626 53.050 -0.012 0.000 0.901 340 N CB 0.173 38.652 38.487 -0.013 0.000 0.976 340 N HN 0.219 nan 8.380 nan 0.000 0.444 341 N N 0.452 119.133 118.700 -0.031 0.000 2.227 341 N HA 0.104 4.845 4.740 0.002 0.000 0.196 341 N C -0.290 175.194 175.510 -0.044 0.000 1.142 341 N CA -0.048 52.976 53.050 -0.042 0.000 0.887 341 N CB 0.840 39.279 38.487 -0.080 0.000 1.022 341 N HN 0.044 nan 8.380 nan 0.000 0.500 342 R N 0.448 120.928 120.500 -0.034 0.000 3.267 342 R HA -0.137 4.204 4.340 0.002 0.000 0.254 342 R C -1.192 175.077 176.300 -0.052 0.000 0.993 342 R CA 0.490 56.581 56.100 -0.015 0.000 0.670 342 R CB -1.760 28.556 30.300 0.027 0.000 1.125 342 R HN 0.239 nan 8.270 nan 0.000 0.434 343 I N -0.261 120.240 120.570 -0.114 0.000 2.610 343 I HA 0.220 4.391 4.170 0.002 0.000 0.289 343 I C 0.663 176.680 176.117 -0.167 0.000 1.163 343 I CA -0.927 60.251 61.300 -0.203 0.000 1.044 343 I CB 2.060 39.799 38.000 -0.435 0.000 1.251 343 I HN -0.204 nan 8.210 nan 0.000 0.424 344 V N 3.649 123.475 119.914 -0.146 0.000 3.799 344 V HA 0.457 4.578 4.120 0.002 0.000 0.273 344 V C 0.249 176.270 176.094 -0.122 0.000 0.973 344 V CA -0.045 62.180 62.300 -0.125 0.000 0.979 344 V CB 1.043 32.782 31.823 -0.141 0.000 1.242 344 V HN 0.838 nan 8.190 nan 0.000 0.426 345 T N 0.041 114.540 114.554 -0.090 0.000 4.009 345 T HA 0.272 4.623 4.350 0.002 0.000 0.323 345 T C -0.910 173.771 174.700 -0.031 0.000 0.760 345 T CA -0.269 61.791 62.100 -0.067 0.000 0.987 345 T CB 0.874 69.704 68.868 -0.063 0.000 1.070 345 T HN 0.346 nan 8.240 nan 0.000 0.471 346 V N 3.324 123.235 119.914 -0.006 0.000 2.481 346 V HA 0.554 4.676 4.120 0.002 0.000 0.286 346 V C 0.915 177.059 176.094 0.083 0.000 1.042 346 V CA -0.616 61.703 62.300 0.032 0.000 0.928 346 V CB 1.800 33.649 31.823 0.043 0.000 0.986 346 V HN 0.968 nan 8.190 nan 0.000 0.462 347 T N -0.786 113.819 114.554 0.085 0.000 3.598 347 T HA 0.080 4.432 4.350 0.002 0.000 0.343 347 T C 1.306 176.097 174.700 0.151 0.000 1.697 347 T CA 0.127 62.291 62.100 0.108 0.000 1.247 347 T CB -0.012 68.902 68.868 0.076 0.000 1.210 347 T HN 0.871 nan 8.240 nan 0.000 0.820 348 T N -0.102 114.577 114.554 0.208 0.000 2.897 348 T HA -0.256 4.095 4.350 0.002 0.000 0.271 348 T C 1.857 176.685 174.700 0.212 0.000 1.084 348 T CA 1.241 63.509 62.100 0.281 0.000 1.123 348 T CB -0.428 68.686 68.868 0.410 0.000 0.865 348 T HN 0.592 nan 8.240 nan 0.000 0.496 349 K N 2.725 123.189 120.400 0.107 0.000 2.248 349 K HA -0.339 3.982 4.320 0.002 0.000 0.216 349 K C 1.336 177.917 176.600 -0.032 0.000 0.902 349 K CA 2.755 59.058 56.287 0.028 0.000 0.975 349 K CB -1.682 30.842 32.500 0.040 0.000 1.016 349 K HN 0.453 nan 8.250 nan 0.000 0.508 350 D N -0.888 119.510 120.400 -0.003 0.000 2.408 350 D HA -0.127 4.514 4.640 0.002 0.000 0.248 350 D C 0.420 176.327 176.300 -0.655 0.000 1.122 350 D CA 1.140 55.000 54.000 -0.233 0.000 0.964 350 D CB -0.068 40.619 40.800 -0.188 0.000 0.884 350 D HN 0.493 nan 8.370 nan 0.000 0.524 351 Y N -1.842 118.238 120.300 -0.368 0.000 3.032 351 Y HA 0.142 4.693 4.550 0.002 0.000 0.232 351 Y C 0.250 175.554 175.900 -0.995 0.000 1.099 351 Y CA -0.352 57.291 58.100 -0.761 0.000 1.328 351 Y CB 0.507 38.325 38.460 -1.070 0.000 1.432 351 Y HN -0.217 nan 8.280 nan 0.000 0.433 352 F N 0.491 120.338 119.950 -0.172 0.000 2.522 352 F HA 0.374 4.902 4.527 0.002 0.000 0.324 352 F C 1.553 177.067 175.800 -0.476 0.000 1.077 352 F CA -0.741 57.001 58.000 -0.430 0.000 0.944 352 F CB 1.454 39.897 39.000 -0.929 0.000 1.175 352 F HN -0.044 nan 8.300 nan 0.000 0.468 353 S N 1.746 117.422 115.700 -0.039 0.000 2.408 353 S HA -0.302 4.169 4.470 0.002 0.000 0.241 353 S C 0.522 175.184 174.600 0.103 0.000 1.080 353 S CA 1.396 59.639 58.200 0.072 0.000 1.109 353 S CB -1.519 61.807 63.200 0.211 0.000 0.966 353 S HN 0.488 nan 8.310 nan 0.000 0.449 354 F N 2.996 123.077 119.950 0.217 0.000 2.467 354 F HA 0.585 5.113 4.527 0.002 0.000 0.362 354 F C 1.309 177.219 175.800 0.183 0.000 1.090 354 F CA -1.223 56.884 58.000 0.179 0.000 1.202 354 F CB 0.615 39.719 39.000 0.174 0.000 1.113 354 F HN 0.091 nan 8.300 nan 0.000 0.541 355 K N 3.364 123.900 120.400 0.227 0.000 1.991 355 K HA 0.053 4.374 4.320 0.002 0.000 0.207 355 K C 0.074 176.797 176.600 0.205 0.000 1.045 355 K CA 0.674 57.051 56.287 0.149 0.000 0.937 355 K CB -0.158 32.408 32.500 0.110 0.000 0.720 355 K HN 0.594 nan 8.250 nan 0.000 0.438 356 K N 0.074 120.603 120.400 0.215 0.000 2.090 356 K HA 0.309 4.630 4.320 0.002 0.000 0.250 356 K C -0.988 175.747 176.600 0.227 0.000 1.004 356 K CA -0.790 55.595 56.287 0.164 0.000 0.919 356 K CB 1.725 34.260 32.500 0.058 0.000 1.045 356 K HN 0.267 nan 8.250 nan 0.000 0.471 357 C N 2.857 122.224 119.300 0.112 0.000 2.892 357 C HA 0.309 4.770 4.460 0.002 0.000 0.360 357 C C -0.987 173.979 174.990 -0.039 0.000 1.054 357 C CA -0.786 58.270 59.018 0.063 0.000 1.326 357 C CB -0.764 27.087 27.740 0.186 0.000 1.806 357 C HN 0.728 nan 8.230 nan 0.000 0.490 358 L N 6.202 127.328 121.223 -0.162 0.000 2.462 358 L HA 0.294 4.635 4.340 0.002 0.000 0.283 358 L C 0.215 177.099 176.870 0.022 0.000 1.166 358 L CA -0.149 54.600 54.840 -0.151 0.000 0.964 358 L CB 0.102 41.971 42.059 -0.316 0.000 1.294 358 L HN 0.415 nan 8.230 nan 0.000 0.449 359 V N 3.326 123.233 119.914 -0.011 0.000 2.387 359 V HA 0.088 4.209 4.120 0.002 0.000 0.260 359 V C 0.201 176.340 176.094 0.075 0.000 1.054 359 V CA -0.353 61.969 62.300 0.036 0.000 0.967 359 V CB -0.654 31.126 31.823 -0.073 0.000 1.036 359 V HN 0.365 nan 8.190 nan 0.000 0.481 360 Y N 4.289 124.617 120.300 0.047 0.000 2.314 360 Y HA 0.355 4.905 4.550 0.002 0.000 0.334 360 Y C 1.047 177.063 175.900 0.193 0.000 1.266 360 Y CA -0.466 57.706 58.100 0.120 0.000 1.391 360 Y CB 0.901 39.462 38.460 0.168 0.000 1.306 360 Y HN 0.436 nan 8.280 nan 0.000 0.558 361 L N 1.083 122.512 121.223 0.344 0.000 3.016 361 L HA 0.300 4.641 4.340 0.002 0.000 0.267 361 L C -0.713 176.416 176.870 0.431 0.000 1.182 361 L CA 0.199 55.236 54.840 0.328 0.000 0.997 361 L CB 0.409 42.555 42.059 0.146 0.000 1.354 361 L HN 0.533 nan 8.230 nan 0.000 0.569 362 D N 0.758 121.393 120.400 0.391 0.000 2.468 362 D HA 0.059 4.700 4.640 0.002 0.000 0.272 362 D C 0.785 177.078 176.300 -0.011 0.000 1.221 362 D CA -0.003 54.100 54.000 0.171 0.000 0.860 362 D CB 1.563 42.452 40.800 0.148 0.000 1.190 362 D HN 0.112 nan 8.370 nan 0.000 0.509 363 E N 2.082 121.980 120.200 -0.503 0.000 2.113 363 E HA -0.324 4.027 4.350 0.002 0.000 0.210 363 E C 1.667 178.081 176.600 -0.310 0.000 1.040 363 E CA 1.951 57.917 56.400 -0.723 0.000 0.847 363 E CB 0.185 29.151 29.700 -1.223 0.000 0.755 363 E HN 0.335 nan 8.360 nan 0.000 0.459 364 N N 0.335 118.904 118.700 -0.219 0.000 2.430 364 N HA -0.146 4.595 4.740 0.002 0.000 0.186 364 N C 1.645 177.107 175.510 -0.080 0.000 1.032 364 N CA 1.560 54.535 53.050 -0.124 0.000 0.893 364 N CB -0.369 38.070 38.487 -0.079 0.000 0.957 364 N HN 0.182 nan 8.380 nan 0.000 0.442 365 V N 0.847 120.737 119.914 -0.041 0.000 2.278 365 V HA -0.093 4.028 4.120 0.002 0.000 0.238 365 V C 2.502 178.546 176.094 -0.084 0.000 1.039 365 V CA 0.933 63.249 62.300 0.027 0.000 1.017 365 V CB -0.910 31.030 31.823 0.195 0.000 0.657 365 V HN 0.242 nan 8.190 nan 0.000 0.462 366 L N 0.840 121.909 121.223 -0.255 0.000 2.054 366 L HA -0.279 4.062 4.340 0.002 0.000 0.220 366 L C 2.434 179.072 176.870 -0.386 0.000 1.081 366 L CA 2.606 57.001 54.840 -0.742 0.000 0.780 366 L CB -1.022 40.609 42.059 -0.714 0.000 0.893 366 L HN 0.369 nan 8.230 nan 0.000 0.438 367 S N -1.152 114.400 115.700 -0.246 0.000 2.353 367 S HA -0.249 4.223 4.470 0.002 0.000 0.222 367 S C 2.055 176.566 174.600 -0.148 0.000 1.035 367 S CA 1.635 59.729 58.200 -0.177 0.000 1.025 367 S CB -0.707 62.409 63.200 -0.139 0.000 0.902 367 S HN 0.691 nan 8.310 nan 0.000 0.440 368 S N 1.241 116.872 115.700 -0.116 0.000 2.348 368 S HA -0.159 4.313 4.470 0.002 0.000 0.221 368 S C 1.553 176.095 174.600 -0.096 0.000 1.033 368 S CA 1.419 59.568 58.200 -0.085 0.000 1.010 368 S CB -0.663 62.507 63.200 -0.051 0.000 0.891 368 S HN 0.412 nan 8.310 nan 0.000 0.442 369 D N 1.200 121.543 120.400 -0.096 0.000 2.149 369 D HA -0.077 4.564 4.640 0.002 0.000 0.198 369 D C 1.945 178.135 176.300 -0.183 0.000 0.990 369 D CA 0.987 54.934 54.000 -0.089 0.000 0.839 369 D CB -0.398 40.403 40.800 0.002 0.000 0.948 369 D HN 0.435 nan 8.370 nan 0.000 0.460 370 I N 0.492 120.920 120.570 -0.236 0.000 2.163 370 I HA -0.265 3.906 4.170 0.002 0.000 0.243 370 I C 2.431 178.424 176.117 -0.206 0.000 1.085 370 I CA 0.580 61.715 61.300 -0.275 0.000 1.347 370 I CB -0.084 37.771 38.000 -0.242 0.000 1.044 370 I HN 0.006 nan 8.210 nan 0.000 0.408 371 L N 0.945 122.077 121.223 -0.151 0.000 2.012 371 L HA -0.277 4.064 4.340 0.002 0.000 0.210 371 L C 1.952 178.755 176.870 -0.111 0.000 1.073 371 L CA 2.071 56.843 54.840 -0.112 0.000 0.748 371 L CB -0.802 41.205 42.059 -0.087 0.000 0.891 371 L HN 0.203 nan 8.230 nan 0.000 0.431 372 D N -0.276 120.055 120.400 -0.115 0.000 2.182 372 D HA -0.194 4.447 4.640 0.002 0.000 0.201 372 D C 2.181 178.391 176.300 -0.150 0.000 0.986 372 D CA 1.366 55.303 54.000 -0.105 0.000 0.847 372 D CB -0.250 40.500 40.800 -0.084 0.000 0.942 372 D HN 0.393 nan 8.370 nan 0.000 0.467 373 L N 0.426 121.508 121.223 -0.235 0.000 2.622 373 L HA -0.031 4.310 4.340 0.002 0.000 0.233 373 L C 0.277 177.026 176.870 -0.203 0.000 1.156 373 L CA 0.183 54.797 54.840 -0.377 0.000 0.866 373 L CB -0.325 41.380 42.059 -0.589 0.000 0.980 373 L HN 0.067 nan 8.230 nan 0.000 0.448 374 N N -0.458 118.171 118.700 -0.119 0.000 2.714 374 N HA -0.169 4.572 4.740 0.002 0.000 0.250 374 N C 0.160 175.651 175.510 -0.031 0.000 1.117 374 N CA 0.940 53.958 53.050 -0.055 0.000 0.719 374 N CB -0.841 37.634 38.487 -0.019 0.000 1.081 374 N HN 0.375 nan 8.380 nan 0.000 0.557 375 A N 0.701 123.486 122.820 -0.058 0.000 2.274 375 A HA 0.502 4.823 4.320 0.002 0.000 0.309 375 A C 0.624 178.174 177.584 -0.056 0.000 1.226 375 A CA -0.329 51.688 52.037 -0.035 0.000 0.853 375 A CB 0.564 19.538 19.000 -0.043 0.000 1.146 375 A HN 0.214 nan 8.150 nan 0.000 0.518 376 D N 0.500 120.875 120.400 -0.041 0.000 2.527 376 D HA 0.076 4.717 4.640 0.002 0.000 0.224 376 D C 0.396 176.668 176.300 -0.046 0.000 1.217 376 D CA 0.590 54.562 54.000 -0.047 0.000 0.819 376 D CB -0.050 40.726 40.800 -0.040 0.000 1.061 376 D HN 0.365 nan 8.370 nan 0.000 0.515 377 T N -1.525 113.004 114.554 -0.041 0.000 3.416 377 T HA 0.413 4.765 4.350 0.002 0.000 0.245 377 T C 0.031 174.706 174.700 -0.042 0.000 1.081 377 T CA -0.594 61.482 62.100 -0.041 0.000 1.190 377 T CB -0.156 68.695 68.868 -0.028 0.000 1.068 377 T HN -0.143 nan 8.240 nan 0.000 0.580 378 S N 1.042 116.709 115.700 -0.054 0.000 2.580 378 S HA 0.305 4.776 4.470 0.002 0.000 0.274 378 S C 0.535 175.093 174.600 -0.070 0.000 1.329 378 S CA -0.715 57.456 58.200 -0.047 0.000 1.036 378 S CB 0.353 63.520 63.200 -0.056 0.000 0.919 378 S HN 0.683 nan 8.310 nan 0.000 0.515 379 C N 3.007 122.279 119.300 -0.046 0.000 2.416 379 C HA 0.308 4.769 4.460 0.002 0.000 0.355 379 C C 0.731 175.532 174.990 -0.315 0.000 1.211 379 C CA -0.683 58.212 59.018 -0.205 0.000 1.699 379 C CB -1.564 26.170 27.740 -0.010 0.000 2.310 379 C HN 0.850 nan 8.230 nan 0.000 0.539 380 D N 1.087 121.230 120.400 -0.428 0.000 2.233 380 D HA 0.472 5.113 4.640 0.002 0.000 0.240 380 D C -0.551 175.472 176.300 -0.463 0.000 1.074 380 D CA -0.398 53.448 54.000 -0.256 0.000 0.838 380 D CB 0.491 41.220 40.800 -0.118 0.000 1.124 380 D HN 0.459 nan 8.370 nan 0.000 0.475 381 F N 2.779 122.767 119.950 0.062 0.000 2.893 381 F HA 0.267 4.795 4.527 0.002 0.000 0.340 381 F C 1.012 176.819 175.800 0.012 0.000 1.300 381 F CA -0.660 57.351 58.000 0.019 0.000 1.227 381 F CB -0.503 38.503 39.000 0.010 0.000 1.044 381 F HN 0.384 nan 8.300 nan 0.000 0.512 382 E N -0.163 120.098 120.200 0.101 0.000 3.699 382 E HA -0.359 3.992 4.350 0.002 0.000 0.299 382 E C 1.350 177.974 176.600 0.039 0.000 1.551 382 E CA 1.369 57.803 56.400 0.057 0.000 2.243 382 E CB -0.886 28.829 29.700 0.025 0.000 1.984 382 E HN 0.406 nan 8.360 nan 0.000 0.434 383 S N -0.222 115.446 115.700 -0.053 0.000 2.584 383 S HA -0.062 4.409 4.470 0.002 0.000 0.240 383 S C 1.618 176.066 174.600 -0.253 0.000 0.975 383 S CA 0.994 59.057 58.200 -0.229 0.000 0.949 383 S CB -0.255 62.615 63.200 -0.550 0.000 0.761 383 S HN 0.333 nan 8.310 nan 0.000 0.536 384 V N 2.980 122.845 119.914 -0.081 0.000 2.251 384 V HA -0.144 3.978 4.120 0.002 0.000 0.233 384 V C 3.055 179.174 176.094 0.041 0.000 1.041 384 V CA 2.111 64.411 62.300 -0.000 0.000 1.000 384 V CB -1.687 30.201 31.823 0.109 0.000 0.643 384 V HN 0.748 nan 8.190 nan 0.000 0.460 385 T N -2.521 112.109 114.554 0.126 0.000 3.072 385 T HA -0.091 4.261 4.350 0.002 0.000 0.266 385 T C 0.825 175.618 174.700 0.155 0.000 1.127 385 T CA 0.950 63.126 62.100 0.126 0.000 1.107 385 T CB -0.909 68.114 68.868 0.259 0.000 0.910 385 T HN 0.632 nan 8.240 nan 0.000 0.513 386 N N 0.595 119.368 118.700 0.122 0.000 2.738 386 N HA -0.172 4.569 4.740 0.002 0.000 0.249 386 N C -0.427 175.222 175.510 0.231 0.000 1.047 386 N CA 0.433 53.553 53.050 0.117 0.000 0.707 386 N CB -1.179 37.325 38.487 0.029 0.000 0.937 386 N HN 0.630 nan 8.380 nan 0.000 0.545 387 S N -1.322 114.532 115.700 0.257 0.000 2.683 387 S HA 0.475 4.946 4.470 0.002 0.000 0.264 387 S C -1.811 172.946 174.600 0.262 0.000 1.066 387 S CA -0.648 57.710 58.200 0.264 0.000 0.846 387 S CB 1.482 64.823 63.200 0.234 0.000 1.114 387 S HN 0.074 nan 8.310 nan 0.000 0.476 388 V N 3.107 123.121 119.914 0.167 0.000 2.443 388 V HA 0.530 4.651 4.120 0.002 0.000 0.293 388 V C -1.375 174.801 176.094 0.137 0.000 1.021 388 V CA -0.597 61.810 62.300 0.178 0.000 0.848 388 V CB 0.731 32.577 31.823 0.040 0.000 0.998 388 V HN 0.759 nan 8.190 nan 0.000 0.424 389 Y N 4.849 125.170 120.300 0.035 0.000 2.299 389 Y HA 0.726 5.278 4.550 0.003 0.000 0.326 389 Y C -0.008 175.798 175.900 -0.157 0.000 1.164 389 Y CA -0.949 57.079 58.100 -0.120 0.000 1.234 389 Y CB 1.378 39.601 38.460 -0.395 0.000 1.219 389 Y HN 0.583 nan 8.280 nan 0.000 0.497 390 L N 3.859 125.071 121.223 -0.020 0.000 2.422 390 L HA 0.629 4.970 4.340 0.002 0.000 0.264 390 L C -1.201 175.664 176.870 -0.009 0.000 0.984 390 L CA -0.523 54.301 54.840 -0.027 0.000 0.819 390 L CB 1.788 43.817 42.059 -0.049 0.000 1.330 390 L HN 0.606 nan 8.230 nan 0.000 0.410 391 I N 4.558 125.118 120.570 -0.016 0.000 2.976 391 I HA 0.223 4.394 4.170 0.002 0.000 0.328 391 I C -0.271 175.899 176.117 0.088 0.000 1.396 391 I CA -0.475 60.828 61.300 0.006 0.000 0.869 391 I CB -0.092 37.858 38.000 -0.083 0.000 2.156 391 I HN 0.591 nan 8.210 nan 0.000 0.595 392 H N 4.102 123.175 119.070 0.004 0.000 2.707 392 H HA 0.014 4.571 4.556 0.003 0.000 0.359 392 H C -0.097 175.285 175.328 0.091 0.000 1.113 392 H CA 0.682 56.714 56.048 -0.027 0.000 1.422 392 H CB 0.917 30.566 29.762 -0.189 0.000 1.443 392 H HN 0.352 nan 8.280 nan 0.000 0.591 393 D N 4.438 124.696 120.400 -0.237 0.000 2.982 393 D HA -0.252 4.389 4.640 0.002 0.000 0.207 393 D C 0.641 177.026 176.300 0.142 0.000 1.258 393 D CA 1.251 55.238 54.000 -0.022 0.000 0.758 393 D CB -1.035 39.830 40.800 0.109 0.000 0.886 393 D HN 0.839 nan 8.370 nan 0.000 0.389 394 N N -1.547 117.227 118.700 0.124 0.000 2.650 394 N HA -0.264 4.477 4.740 0.002 0.000 0.249 394 N C -0.172 175.491 175.510 0.254 0.000 1.155 394 N CA 0.916 54.082 53.050 0.194 0.000 0.747 394 N CB -0.919 37.671 38.487 0.172 0.000 1.132 394 N HN 0.433 nan 8.380 nan 0.000 0.564 395 I N 0.451 121.165 120.570 0.240 0.000 2.608 395 I HA 0.381 4.553 4.170 0.002 0.000 0.295 395 I C 0.418 176.612 176.117 0.129 0.000 1.049 395 I CA -1.215 60.208 61.300 0.205 0.000 1.063 395 I CB 1.722 39.845 38.000 0.205 0.000 1.248 395 I HN 0.117 nan 8.210 nan 0.000 0.424 396 M N 6.083 125.621 119.600 -0.103 0.000 2.113 396 M HA 0.442 4.923 4.480 0.002 0.000 0.352 396 M C -1.851 174.375 176.300 -0.124 0.000 1.170 396 M CA -0.173 55.010 55.300 -0.196 0.000 1.053 396 M CB 0.780 33.053 32.600 -0.546 0.000 1.601 396 M HN 0.338 nan 8.290 nan 0.000 0.459 397 Y N 2.898 123.156 120.300 -0.070 0.000 2.377 397 Y HA 0.732 5.282 4.550 0.001 0.000 0.339 397 Y C 0.287 176.144 175.900 -0.072 0.000 1.011 397 Y CA -0.585 57.522 58.100 0.011 0.000 1.093 397 Y CB 2.132 40.576 38.460 -0.026 0.000 1.201 397 Y HN 0.713 nan 8.280 nan 0.000 0.455 398 T N 1.814 116.441 114.554 0.121 0.000 2.769 398 T HA 0.420 4.771 4.350 0.002 0.000 0.306 398 T C -2.455 172.342 174.700 0.162 0.000 1.400 398 T CA -0.632 61.455 62.100 -0.023 0.000 1.007 398 T CB 0.843 69.554 68.868 -0.261 0.000 1.392 398 T HN 0.413 nan 8.240 nan 0.000 0.500 399 Y N 2.061 122.358 120.300 -0.005 0.000 2.331 399 Y HA 0.713 5.264 4.550 0.002 0.000 0.334 399 Y C -1.681 174.214 175.900 -0.008 0.000 0.960 399 Y CA -1.700 56.431 58.100 0.051 0.000 1.130 399 Y CB 1.088 39.562 38.460 0.025 0.000 1.164 399 Y HN 0.606 nan 8.280 nan 0.000 0.458 400 F N 5.758 125.166 119.950 -0.903 0.000 2.413 400 F HA 0.232 4.760 4.527 0.002 0.000 0.359 400 F C 1.323 176.442 175.800 -1.135 0.000 1.122 400 F CA -0.086 57.334 58.000 -0.967 0.000 1.160 400 F CB 1.008 39.641 39.000 -0.612 0.000 1.146 400 F HN 0.660 nan 8.300 nan 0.000 0.514 401 S N 2.996 117.958 115.700 -1.230 0.000 2.537 401 S HA -0.051 4.420 4.470 0.002 0.000 0.240 401 S C 0.529 174.822 174.600 -0.511 0.000 0.981 401 S CA 0.361 58.127 58.200 -0.724 0.000 0.948 401 S CB -0.613 62.363 63.200 -0.372 0.000 0.759 401 S HN 0.594 nan 8.310 nan 0.000 0.531 402 N N 1.296 119.595 118.700 -0.669 0.000 2.741 402 N HA 0.383 5.124 4.740 0.002 0.000 0.310 402 N C -0.348 175.205 175.510 0.071 0.000 1.295 402 N CA -0.140 52.772 53.050 -0.230 0.000 0.893 402 N CB 0.883 39.250 38.487 -0.200 0.000 1.247 402 N HN 0.385 nan 8.380 nan 0.000 0.596 403 T N -1.315 113.266 114.554 0.044 0.000 2.909 403 T HA 0.490 4.841 4.350 0.002 0.000 0.289 403 T C 0.236 174.976 174.700 0.067 0.000 1.005 403 T CA -0.635 61.489 62.100 0.040 0.000 1.084 403 T CB 0.301 69.105 68.868 -0.106 0.000 0.975 403 T HN 0.182 nan 8.240 nan 0.000 0.509 404 I N 2.967 123.568 120.570 0.052 0.000 2.385 404 I HA 0.309 4.480 4.170 0.002 0.000 0.294 404 I C 0.351 176.485 176.117 0.029 0.000 0.988 404 I CA -1.114 60.177 61.300 -0.015 0.000 1.265 404 I CB 1.043 39.008 38.000 -0.057 0.000 1.388 404 I HN 0.692 nan 8.210 nan 0.000 0.480 405 L N 5.934 127.145 121.223 -0.020 0.000 2.305 405 L HA 0.383 4.724 4.340 0.002 0.000 0.281 405 L C -0.460 176.474 176.870 0.106 0.000 1.085 405 L CA -0.578 54.266 54.840 0.007 0.000 0.813 405 L CB 0.790 42.734 42.059 -0.191 0.000 1.157 405 L HN 0.234 nan 8.230 nan 0.000 0.436 406 L N 2.421 123.754 121.223 0.184 0.000 2.322 406 L HA 0.266 4.607 4.340 0.002 0.000 0.281 406 L C 1.004 178.043 176.870 0.282 0.000 1.014 406 L CA 0.053 55.027 54.840 0.223 0.000 0.815 406 L CB 1.737 43.950 42.059 0.257 0.000 1.247 406 L HN 0.769 nan 8.230 nan 0.000 0.421 407 S N 0.435 116.250 115.700 0.191 0.000 2.524 407 S HA 0.117 4.589 4.470 0.002 0.000 0.216 407 S C 0.381 175.041 174.600 0.099 0.000 0.987 407 S CA 0.058 58.303 58.200 0.074 0.000 0.909 407 S CB 0.487 63.640 63.200 -0.078 0.000 0.781 407 S HN 0.789 nan 8.310 nan 0.000 0.521 408 D N -0.019 120.435 120.400 0.090 0.000 2.808 408 D HA 0.110 4.751 4.640 0.002 0.000 0.294 408 D C -1.688 174.388 176.300 -0.373 0.000 1.278 408 D CA -0.507 53.412 54.000 -0.135 0.000 0.756 408 D CB 0.896 41.608 40.800 -0.146 0.000 1.271 408 D HN 0.018 nan 8.370 nan 0.000 0.425 409 K N 0.701 120.584 120.400 -0.863 0.000 2.366 409 K HA 0.344 4.665 4.320 0.002 0.000 0.279 409 K C 0.909 177.371 176.600 -0.230 0.000 1.098 409 K CA 1.005 56.934 56.287 -0.596 0.000 1.087 409 K CB 0.011 32.172 32.500 -0.564 0.000 0.901 409 K HN 0.647 nan 8.250 nan 0.000 0.463 410 G N 3.118 111.856 108.800 -0.104 0.000 2.225 410 G HA2 -0.305 3.656 3.960 0.002 0.000 0.254 410 G HA3 -0.305 3.656 3.960 0.002 0.000 0.254 410 G C -0.196 174.677 174.900 -0.045 0.000 0.988 410 G CA -0.093 44.971 45.100 -0.059 0.000 0.625 410 G HN 0.555 nan 8.290 nan 0.000 0.527 411 K N 1.178 121.547 120.400 -0.052 0.000 2.262 411 K HA 0.489 4.810 4.320 0.002 0.000 0.282 411 K C 0.242 176.853 176.600 0.020 0.000 1.066 411 K CA -0.542 55.728 56.287 -0.027 0.000 0.901 411 K CB 2.384 34.855 32.500 -0.048 0.000 1.089 411 K HN 0.086 nan 8.250 nan 0.000 0.476 412 V N 4.133 124.057 119.914 0.015 0.000 2.341 412 V HA -0.036 4.085 4.120 0.002 0.000 0.248 412 V C 0.700 176.847 176.094 0.089 0.000 1.107 412 V CA -0.353 61.968 62.300 0.035 0.000 1.069 412 V CB -1.282 30.535 31.823 -0.010 0.000 1.177 412 V HN 0.762 nan 8.190 nan 0.000 0.492 413 H N 3.731 122.803 119.070 0.003 0.000 3.134 413 H HA -0.104 4.453 4.556 0.002 0.000 0.326 413 H C 1.601 176.922 175.328 -0.012 0.000 1.017 413 H CA 0.712 56.764 56.048 0.007 0.000 1.359 413 H CB 0.870 30.648 29.762 0.026 0.000 1.300 413 H HN 0.845 nan 8.280 nan 0.000 0.596 414 E N 4.833 125.255 120.200 0.370 0.000 2.097 414 E HA -0.244 4.108 4.350 0.002 0.000 0.196 414 E C 1.692 178.402 176.600 0.183 0.000 1.000 414 E CA 1.839 58.374 56.400 0.224 0.000 0.804 414 E CB -0.268 29.508 29.700 0.126 0.000 0.740 414 E HN 0.759 nan 8.360 nan 0.000 0.454 415 I N 1.681 122.386 120.570 0.226 0.000 2.953 415 I HA -0.188 3.984 4.170 0.002 0.000 0.271 415 I C 1.979 178.066 176.117 -0.049 0.000 1.286 415 I CA 0.483 61.781 61.300 -0.002 0.000 1.449 415 I CB -0.276 37.624 38.000 -0.166 0.000 1.086 415 I HN 0.093 nan 8.210 nan 0.000 0.483 416 S N 0.926 116.593 115.700 -0.055 0.000 2.355 416 S HA 0.066 4.537 4.470 0.002 0.000 0.216 416 S C 2.289 176.808 174.600 -0.135 0.000 1.037 416 S CA 0.873 58.998 58.200 -0.125 0.000 0.955 416 S CB -0.178 62.946 63.200 -0.128 0.000 0.877 416 S HN 0.512 nan 8.310 nan 0.000 0.488 417 A N 1.535 124.312 122.820 -0.073 0.000 2.194 417 A HA -0.128 4.193 4.320 0.002 0.000 0.220 417 A C 1.971 179.539 177.584 -0.026 0.000 1.162 417 A CA 1.325 53.327 52.037 -0.059 0.000 0.674 417 A CB -0.372 18.618 19.000 -0.016 0.000 0.789 417 A HN 0.241 nan 8.150 nan 0.000 0.470 418 R N -0.458 120.039 120.500 -0.006 0.000 2.078 418 R HA 0.033 4.374 4.340 0.002 0.000 0.224 418 R C 2.500 178.831 176.300 0.052 0.000 1.149 418 R CA 1.750 57.871 56.100 0.035 0.000 0.916 418 R CB -1.363 28.970 30.300 0.055 0.000 0.821 418 R HN 0.398 nan 8.270 nan 0.000 0.434 419 G N 0.624 109.466 108.800 0.070 0.000 2.446 419 G HA2 -0.253 3.708 3.960 0.002 0.000 0.217 419 G HA3 -0.253 3.708 3.960 0.002 0.000 0.217 419 G C 1.485 176.492 174.900 0.179 0.000 1.168 419 G CA 1.003 46.214 45.100 0.185 0.000 0.771 419 G HN 0.190 nan 8.290 nan 0.000 0.551 420 L N -0.025 121.119 121.223 -0.131 0.000 2.011 420 L HA -0.299 4.042 4.340 0.002 0.000 0.225 420 L C 3.158 180.071 176.870 0.072 0.000 1.084 420 L CA 1.760 56.479 54.840 -0.203 0.000 0.791 420 L CB -0.892 40.991 42.059 -0.292 0.000 0.898 420 L HN 0.318 nan 8.230 nan 0.000 0.440 421 C N -0.757 118.577 119.300 0.057 0.000 2.437 421 C HA -0.244 4.217 4.460 0.002 0.000 0.284 421 C C 3.034 178.114 174.990 0.149 0.000 1.208 421 C CA 0.810 59.884 59.018 0.093 0.000 1.764 421 C CB -1.275 26.489 27.740 0.041 0.000 2.039 421 C HN 0.710 nan 8.230 nan 0.000 0.444 422 A N -0.004 122.891 122.820 0.125 0.000 1.916 422 A HA -0.393 3.928 4.320 0.002 0.000 0.224 422 A C 1.775 179.434 177.584 0.126 0.000 1.366 422 A CA 3.042 55.138 52.037 0.099 0.000 0.692 422 A CB -1.585 17.459 19.000 0.074 0.000 0.841 422 A HN 0.840 nan 8.150 nan 0.000 0.480 423 H N -0.011 119.129 119.070 0.117 0.000 2.306 423 H HA -0.222 4.336 4.556 0.002 0.000 0.289 423 H C 1.810 177.297 175.328 0.265 0.000 1.081 423 H CA 2.609 58.772 56.048 0.192 0.000 1.163 423 H CB -0.536 29.395 29.762 0.283 0.000 1.357 423 H HN 0.483 nan 8.280 nan 0.000 0.524 424 I N -0.308 120.484 120.570 0.371 0.000 2.113 424 I HA -0.384 3.787 4.170 0.002 0.000 0.242 424 I C 2.670 178.847 176.117 0.101 0.000 1.057 424 I CA 1.826 63.302 61.300 0.293 0.000 1.314 424 I CB -0.635 37.490 38.000 0.209 0.000 1.022 424 I HN 0.260 nan 8.210 nan 0.000 0.408 425 L N 0.228 121.498 121.223 0.079 0.000 2.043 425 L HA -0.257 4.084 4.340 0.002 0.000 0.212 425 L C 2.606 179.435 176.870 -0.069 0.000 1.075 425 L CA 1.459 56.323 54.840 0.040 0.000 0.752 425 L CB -0.625 41.494 42.059 0.100 0.000 0.891 425 L HN 0.274 nan 8.230 nan 0.000 0.432 426 L N -1.610 119.554 121.223 -0.098 0.000 1.997 426 L HA -0.317 4.025 4.340 0.002 0.000 0.216 426 L C 2.640 179.394 176.870 -0.194 0.000 1.074 426 L CA 1.706 56.508 54.840 -0.063 0.000 0.763 426 L CB -1.002 40.899 42.059 -0.264 0.000 0.890 426 L HN 0.236 nan 8.230 nan 0.000 0.434 427 Y N 0.964 120.880 120.300 -0.639 0.000 2.053 427 Y HA -0.327 4.225 4.550 0.003 0.000 0.277 427 Y C 2.829 178.407 175.900 -0.537 0.000 1.159 427 Y CA 1.706 59.231 58.100 -0.958 0.000 1.125 427 Y CB -0.618 37.198 38.460 -1.074 0.000 0.969 427 Y HN 0.135 nan 8.280 nan 0.000 0.492 428 Q N -0.098 119.405 119.800 -0.496 0.000 2.197 428 Q HA -0.273 4.068 4.340 0.002 0.000 0.211 428 Q C 2.427 178.167 176.000 -0.433 0.000 0.993 428 Q CA 2.290 57.841 55.803 -0.420 0.000 0.883 428 Q CB -0.469 28.224 28.738 -0.074 0.000 0.916 428 Q HN 0.648 nan 8.270 nan 0.000 0.418 429 M N -0.687 118.646 119.600 -0.444 0.000 2.287 429 M HA -0.050 4.431 4.480 0.002 0.000 0.266 429 M C 1.754 177.754 176.300 -0.501 0.000 1.079 429 M CA 0.705 55.702 55.300 -0.506 0.000 1.146 429 M CB 0.097 32.492 32.600 -0.340 0.000 1.374 429 M HN 0.106 nan 8.290 nan 0.000 0.435 430 L N -0.275 120.594 121.223 -0.591 0.000 2.610 430 L HA -0.044 4.298 4.340 0.002 0.000 0.232 430 L C 1.795 178.450 176.870 -0.358 0.000 1.149 430 L CA 0.790 55.280 54.840 -0.582 0.000 0.872 430 L CB -0.659 40.814 42.059 -0.977 0.000 0.992 430 L HN 0.409 nan 8.230 nan 0.000 0.447 431 T N -5.502 108.800 114.554 -0.420 0.000 3.016 431 T HA 0.083 4.434 4.350 0.002 0.000 0.271 431 T C 0.646 175.214 174.700 -0.219 0.000 0.968 431 T CA 0.359 62.276 62.100 -0.306 0.000 0.891 431 T CB 0.176 68.718 68.868 -0.542 0.000 1.149 431 T HN 0.228 nan 8.240 nan 0.000 0.524 432 S N -0.654 114.912 115.700 -0.225 0.000 3.530 432 S HA 0.171 4.642 4.470 0.002 0.000 0.472 432 S C 0.309 174.900 174.600 -0.015 0.000 0.818 432 S CA -0.061 58.077 58.200 -0.103 0.000 1.367 432 S CB -2.020 61.144 63.200 -0.060 0.000 0.912 432 S HN 1.661 nan 8.310 nan 0.000 0.672 433 G N 0.768 109.599 108.800 0.052 0.000 2.733 433 G HA2 0.627 4.588 3.960 0.002 0.000 0.288 433 G HA3 0.627 4.588 3.960 0.002 0.000 0.288 433 G C -0.797 174.297 174.900 0.323 0.000 1.373 433 G CA -1.036 44.155 45.100 0.152 0.000 0.895 433 G HN 0.543 nan 8.290 nan 0.000 0.479 434 E N 0.592 120.944 120.200 0.252 0.000 2.558 434 E HA -0.017 4.334 4.350 0.002 0.000 0.235 434 E C -0.087 176.702 176.600 0.316 0.000 1.217 434 E CA 0.643 57.152 56.400 0.182 0.000 0.955 434 E CB -0.163 29.586 29.700 0.082 0.000 1.027 434 E HN 0.620 nan 8.360 nan 0.000 0.491 435 Y N 1.384 121.759 120.300 0.125 0.000 2.846 435 Y HA 0.227 4.778 4.550 0.002 0.000 0.258 435 Y C 1.612 177.558 175.900 0.076 0.000 1.077 435 Y CA -0.449 57.747 58.100 0.161 0.000 1.270 435 Y CB -0.130 38.410 38.460 0.133 0.000 1.476 435 Y HN 0.000 nan 8.280 nan 0.000 0.460 436 K N 0.796 120.533 120.400 -1.104 0.000 2.097 436 K HA -0.382 3.939 4.320 0.002 0.000 0.223 436 K C 1.772 178.231 176.600 -0.236 0.000 1.049 436 K CA 2.893 58.737 56.287 -0.739 0.000 0.956 436 K CB -0.482 31.612 32.500 -0.676 0.000 0.746 436 K HN 0.414 nan 8.250 nan 0.000 0.461 437 Q N 0.551 120.253 119.800 -0.164 0.000 1.935 437 Q HA -0.222 4.119 4.340 0.002 0.000 0.212 437 Q C 2.370 178.423 176.000 0.088 0.000 1.008 437 Q CA 2.007 57.788 55.803 -0.036 0.000 0.868 437 Q CB -1.287 27.428 28.738 -0.039 0.000 0.946 437 Q HN 0.514 nan 8.270 nan 0.000 0.418 438 C N -0.029 119.385 119.300 0.190 0.000 2.385 438 C HA -0.165 4.296 4.460 0.002 0.000 0.275 438 C C 2.555 177.599 174.990 0.090 0.000 1.207 438 C CA 0.996 60.119 59.018 0.175 0.000 1.760 438 C CB -1.201 26.502 27.740 -0.063 0.000 2.051 438 C HN 0.587 nan 8.230 nan 0.000 0.467 439 L N 1.131 122.429 121.223 0.124 0.000 1.970 439 L HA -0.081 4.260 4.340 0.002 0.000 0.212 439 L C 2.806 179.749 176.870 0.122 0.000 1.071 439 L CA 2.716 57.638 54.840 0.137 0.000 0.751 439 L CB -1.329 40.850 42.059 0.200 0.000 0.889 439 L HN 0.469 nan 8.230 nan 0.000 0.432 440 S N -0.732 115.017 115.700 0.082 0.000 2.368 440 S HA -0.262 4.209 4.470 0.002 0.000 0.226 440 S C 1.686 176.358 174.600 0.120 0.000 1.044 440 S CA 1.832 60.075 58.200 0.072 0.000 1.062 440 S CB -0.537 62.654 63.200 -0.014 0.000 0.931 440 S HN 0.648 nan 8.310 nan 0.000 0.440 441 D N 0.977 121.443 120.400 0.110 0.000 2.092 441 D HA -0.109 4.533 4.640 0.002 0.000 0.193 441 D C 1.898 178.268 176.300 0.117 0.000 0.994 441 D CA 1.162 55.239 54.000 0.128 0.000 0.828 441 D CB -0.735 40.181 40.800 0.193 0.000 0.963 441 D HN 0.382 nan 8.370 nan 0.000 0.450 442 L N 0.382 121.663 121.223 0.096 0.000 2.012 442 L HA -0.153 4.189 4.340 0.002 0.000 0.210 442 L C 2.164 179.097 176.870 0.104 0.000 1.073 442 L CA 1.387 56.274 54.840 0.078 0.000 0.748 442 L CB -0.423 41.674 42.059 0.064 0.000 0.891 442 L HN 0.048 nan 8.230 nan 0.000 0.431 443 L N -0.422 120.890 121.223 0.150 0.000 1.971 443 L HA -0.312 4.029 4.340 0.002 0.000 0.215 443 L C 2.240 179.193 176.870 0.138 0.000 1.072 443 L CA 2.277 57.224 54.840 0.180 0.000 0.758 443 L CB -0.875 41.391 42.059 0.345 0.000 0.889 443 L HN 0.422 nan 8.230 nan 0.000 0.433 444 N N -0.778 118.026 118.700 0.174 0.000 2.192 444 N HA -0.186 4.556 4.740 0.002 0.000 0.188 444 N C 1.644 177.198 175.510 0.073 0.000 1.013 444 N CA 1.285 54.412 53.050 0.129 0.000 0.863 444 N CB -0.087 38.486 38.487 0.144 0.000 0.990 444 N HN 0.219 nan 8.380 nan 0.000 0.430 445 S N 0.230 115.973 115.700 0.072 0.000 2.555 445 S HA 0.045 4.516 4.470 0.002 0.000 0.230 445 S C 1.549 176.170 174.600 0.035 0.000 0.978 445 S CA 0.691 58.921 58.200 0.051 0.000 0.934 445 S CB 0.011 63.244 63.200 0.055 0.000 0.766 445 S HN 0.343 nan 8.310 nan 0.000 0.533 446 M N 0.259 119.878 119.600 0.030 0.000 2.501 446 M HA 0.235 4.717 4.480 0.002 0.000 0.261 446 M C 0.116 176.407 176.300 -0.014 0.000 1.129 446 M CA 0.338 55.644 55.300 0.009 0.000 1.126 446 M CB -0.144 32.461 32.600 0.008 0.000 1.359 446 M HN 0.198 nan 8.290 nan 0.000 0.471 447 M N 3.789 123.378 119.600 -0.017 0.000 2.356 447 M HA 0.025 4.506 4.480 0.002 0.000 0.348 447 M C -0.177 176.111 176.300 -0.020 0.000 1.595 447 M CA 0.269 55.549 55.300 -0.033 0.000 1.095 447 M CB -0.535 32.048 32.600 -0.028 0.000 1.963 447 M HN 0.366 nan 8.290 nan 0.000 0.459 448 N N 3.555 122.239 118.700 -0.026 0.000 2.524 448 N HA -0.207 4.534 4.740 0.002 0.000 0.299 448 N C -1.244 174.258 175.510 -0.013 0.000 1.414 448 N CA 0.750 53.788 53.050 -0.019 0.000 0.670 448 N CB -0.344 38.134 38.487 -0.016 0.000 1.018 448 N HN 0.646 nan 8.380 nan 0.000 0.488 449 R N 0.927 121.419 120.500 -0.013 0.000 2.739 449 R HA 0.323 4.664 4.340 0.002 0.000 0.271 449 R C -0.848 175.444 176.300 -0.014 0.000 1.010 449 R CA -0.854 55.239 56.100 -0.011 0.000 0.897 449 R CB 1.070 31.367 30.300 -0.005 0.000 1.236 449 R HN 0.448 nan 8.270 nan 0.000 0.466 450 D N 2.156 122.545 120.400 -0.020 0.000 2.520 450 D HA -0.031 4.610 4.640 0.002 0.000 0.243 450 D C 0.005 176.290 176.300 -0.026 0.000 1.160 450 D CA 0.726 54.710 54.000 -0.026 0.000 0.877 450 D CB 0.761 41.537 40.800 -0.040 0.000 1.150 450 D HN 0.095 nan 8.370 nan 0.000 0.494 451 K N 3.338 123.729 120.400 -0.015 0.000 2.146 451 K HA 0.108 4.430 4.320 0.002 0.000 0.220 451 K C 0.376 176.967 176.600 -0.015 0.000 1.227 451 K CA -0.062 56.224 56.287 -0.001 0.000 1.185 451 K CB -0.195 32.307 32.500 0.003 0.000 1.333 451 K HN 0.337 nan 8.250 nan 0.000 0.242 452 I N 4.624 125.155 120.570 -0.065 0.000 2.752 452 I HA -0.034 4.137 4.170 0.002 0.000 0.289 452 I C -1.454 174.604 176.117 -0.099 0.000 1.197 452 I CA -1.537 59.675 61.300 -0.146 0.000 1.432 452 I CB 0.096 37.899 38.000 -0.328 0.000 1.359 452 I HN 0.225 nan 8.210 nan 0.000 0.571 453 P HA 0.065 nan 4.420 nan 0.000 0.267 453 P C -0.608 176.741 177.300 0.081 0.000 1.200 453 P CA 0.210 63.327 63.100 0.029 0.000 0.772 453 P CB 0.686 32.403 31.700 0.029 0.000 0.855 454 I N 3.490 124.153 120.570 0.154 0.000 2.307 454 I HA 0.089 4.261 4.170 0.002 0.000 0.287 454 I C 1.640 177.838 176.117 0.135 0.000 1.054 454 I CA -0.627 60.812 61.300 0.231 0.000 1.218 454 I CB 0.337 38.457 38.000 0.200 0.000 1.398 454 I HN 0.389 nan 8.210 nan 0.000 0.475 455 Y N 7.005 127.350 120.300 0.075 0.000 2.089 455 Y HA -0.201 4.350 4.550 0.002 0.000 0.282 455 Y C 1.353 177.269 175.900 0.026 0.000 1.139 455 Y CA 1.541 59.663 58.100 0.036 0.000 1.123 455 Y CB 0.297 38.769 38.460 0.019 0.000 0.980 455 Y HN 0.633 nan 8.280 nan 0.000 0.493 456 S N -1.300 114.371 115.700 -0.048 0.000 2.819 456 S HA 0.583 5.054 4.470 0.002 0.000 0.299 456 S C -1.592 173.049 174.600 0.068 0.000 1.192 456 S CA -0.262 57.852 58.200 -0.144 0.000 0.847 456 S CB 2.366 65.497 63.200 -0.115 0.000 1.224 456 S HN 0.698 nan 8.310 nan 0.000 0.537 457 H N -1.565 117.507 119.070 0.003 0.000 3.064 457 H HA 0.668 5.225 4.556 0.002 0.000 0.352 457 H C -0.562 174.774 175.328 0.013 0.000 1.260 457 H CA -0.205 55.850 56.048 0.011 0.000 1.160 457 H CB 0.557 30.314 29.762 -0.007 0.000 1.879 457 H HN 0.896 nan 8.280 nan 0.000 0.544 458 T N 0.294 115.009 114.554 0.268 0.000 2.913 458 T HA 0.217 4.568 4.350 0.002 0.000 0.297 458 T C -0.065 174.789 174.700 0.255 0.000 1.029 458 T CA -0.864 61.346 62.100 0.184 0.000 1.104 458 T CB 0.731 69.665 68.868 0.110 0.000 0.964 458 T HN 0.599 nan 8.240 nan 0.000 0.532 459 E N 2.915 123.206 120.200 0.151 0.000 1.963 459 E HA 0.139 4.490 4.350 0.002 0.000 0.274 459 E C 0.421 177.082 176.600 0.101 0.000 1.061 459 E CA -0.335 56.143 56.400 0.131 0.000 0.847 459 E CB 0.473 30.222 29.700 0.081 0.000 1.083 459 E HN 0.717 nan 8.360 nan 0.000 0.402 460 R N 1.591 122.145 120.500 0.091 0.000 2.500 460 R HA -0.070 4.271 4.340 0.002 0.000 0.281 460 R C 0.004 176.360 176.300 0.093 0.000 0.953 460 R CA -0.283 55.871 56.100 0.090 0.000 1.108 460 R CB -0.249 30.079 30.300 0.048 0.000 0.901 460 R HN 0.175 nan 8.270 nan 0.000 0.410 461 D N 2.629 123.109 120.400 0.134 0.000 2.525 461 D HA -0.037 4.605 4.640 0.002 0.000 0.235 461 D C -0.799 175.546 176.300 0.076 0.000 1.137 461 D CA -0.202 53.858 54.000 0.101 0.000 0.868 461 D CB 0.580 41.443 40.800 0.105 0.000 1.180 461 D HN 0.437 nan 8.370 nan 0.000 0.465 462 K N 1.784 122.217 120.400 0.054 0.000 2.368 462 K HA 0.320 4.641 4.320 0.002 0.000 0.282 462 K C -0.315 176.328 176.600 0.072 0.000 1.035 462 K CA -0.464 55.856 56.287 0.055 0.000 0.973 462 K CB 0.240 32.772 32.500 0.054 0.000 0.957 462 K HN 0.158 nan 8.250 nan 0.000 0.474 463 K N 4.025 124.495 120.400 0.117 0.000 2.211 463 K HA 0.300 4.622 4.320 0.002 0.000 0.275 463 K C -2.068 174.614 176.600 0.136 0.000 1.024 463 K CA -1.745 54.614 56.287 0.120 0.000 0.887 463 K CB 0.465 33.064 32.500 0.164 0.000 1.084 463 K HN 0.519 nan 8.250 nan 0.000 0.463 464 P HA 0.482 nan 4.420 nan 0.000 0.297 464 P C -0.384 176.900 177.300 -0.026 0.000 1.303 464 P CA -0.535 62.583 63.100 0.029 0.000 0.753 464 P CB 0.619 32.327 31.700 0.012 0.000 1.281 465 G N -1.097 107.669 108.800 -0.056 0.000 2.770 465 G HA2 -0.027 3.934 3.960 0.002 0.000 0.686 465 G HA3 -0.027 3.934 3.960 0.002 0.000 0.686 465 G C -0.813 173.978 174.900 -0.181 0.000 1.180 465 G CA -0.724 44.315 45.100 -0.101 0.000 0.767 465 G HN 0.791 nan 8.290 nan 0.000 0.646 466 R N 1.512 121.924 120.500 -0.147 0.000 2.490 466 R HA 0.336 4.677 4.340 0.002 0.000 0.278 466 R C -0.274 175.890 176.300 -0.227 0.000 1.069 466 R CA -0.720 55.287 56.100 -0.155 0.000 1.080 466 R CB 0.367 30.607 30.300 -0.100 0.000 1.030 466 R HN 0.641 nan 8.270 nan 0.000 0.491 467 H N 1.824 120.816 119.070 -0.129 0.000 2.944 467 H HA 0.112 4.669 4.556 0.002 0.000 0.278 467 H C 0.152 175.339 175.328 -0.236 0.000 1.083 467 H CA 0.463 56.426 56.048 -0.142 0.000 1.479 467 H CB 0.936 30.653 29.762 -0.075 0.000 1.486 467 H HN 0.727 nan 8.280 nan 0.000 0.493 468 G N 3.175 111.837 108.800 -0.230 0.000 2.412 468 G HA2 0.490 4.452 3.960 0.002 0.000 0.318 468 G HA3 0.490 4.452 3.960 0.002 0.000 0.318 468 G C -0.984 173.535 174.900 -0.635 0.000 1.146 468 G CA -0.433 44.277 45.100 -0.649 0.000 0.882 468 G HN 0.481 nan 8.290 nan 0.000 0.501 469 F N -1.149 118.440 119.950 -0.601 0.000 2.745 469 F HA 0.762 5.290 4.527 0.002 0.000 0.316 469 F C -1.130 174.432 175.800 -0.397 0.000 1.155 469 F CA -2.363 55.378 58.000 -0.432 0.000 0.937 469 F CB 1.180 40.033 39.000 -0.244 0.000 1.361 469 F HN 0.399 nan 8.300 nan 0.000 0.472 470 I N 1.410 122.072 120.570 0.154 0.000 2.499 470 I HA 0.349 4.520 4.170 0.002 0.000 0.288 470 I C -1.057 175.093 176.117 0.056 0.000 1.048 470 I CA -0.556 60.811 61.300 0.111 0.000 1.062 470 I CB 1.921 39.966 38.000 0.074 0.000 1.238 470 I HN 0.740 nan 8.210 nan 0.000 0.426 471 N N 6.385 125.119 118.700 0.057 0.000 2.936 471 N HA 0.370 5.112 4.740 0.002 0.000 0.243 471 N C 1.211 176.686 175.510 -0.059 0.000 1.149 471 N CA -0.283 52.735 53.050 -0.053 0.000 0.914 471 N CB 0.766 39.210 38.487 -0.071 0.000 1.179 471 N HN 0.639 nan 8.380 nan 0.000 0.502 472 I N 1.311 121.791 120.570 -0.150 0.000 2.181 472 I HA -0.425 3.747 4.170 0.002 0.000 0.247 472 I C 2.238 178.319 176.117 -0.060 0.000 1.081 472 I CA 1.607 62.772 61.300 -0.224 0.000 1.340 472 I CB -0.348 37.287 38.000 -0.608 0.000 1.036 472 I HN 0.632 nan 8.210 nan 0.000 0.417 473 E N 1.725 121.871 120.200 -0.090 0.000 1.999 473 E HA -0.252 4.099 4.350 0.002 0.000 0.194 473 E C 1.922 178.522 176.600 -0.000 0.000 0.995 473 E CA 1.026 57.408 56.400 -0.031 0.000 0.825 473 E CB -0.385 29.271 29.700 -0.073 0.000 0.777 473 E HN 0.114 nan 8.360 nan 0.000 0.459 474 K N 0.720 121.102 120.400 -0.029 0.000 2.555 474 K HA -0.050 4.271 4.320 0.002 0.000 0.193 474 K C -0.620 175.988 176.600 0.013 0.000 1.032 474 K CA 0.569 56.845 56.287 -0.018 0.000 1.004 474 K CB -0.415 32.060 32.500 -0.041 0.000 0.804 474 K HN 0.209 nan 8.250 nan 0.000 0.496 475 D N 0.557 120.979 120.400 0.037 0.000 2.697 475 D HA -0.208 4.433 4.640 0.002 0.000 0.238 475 D C -0.843 175.501 176.300 0.073 0.000 1.152 475 D CA 0.818 54.855 54.000 0.062 0.000 0.666 475 D CB -0.753 40.069 40.800 0.038 0.000 1.037 475 D HN 0.125 nan 8.370 nan 0.000 0.423 476 I N 0.968 121.593 120.570 0.091 0.000 2.478 476 I HA 0.419 4.590 4.170 0.002 0.000 0.287 476 I C 0.580 176.780 176.117 0.139 0.000 1.042 476 I CA -0.578 60.798 61.300 0.127 0.000 1.067 476 I CB 1.752 39.866 38.000 0.190 0.000 1.233 476 I HN -0.060 nan 8.210 nan 0.000 0.431 477 I N 6.233 126.853 120.570 0.083 0.000 2.406 477 I HA 0.599 4.770 4.170 0.002 0.000 0.290 477 I C -0.728 175.345 176.117 -0.073 0.000 0.999 477 I CA -0.768 60.561 61.300 0.048 0.000 1.124 477 I CB 2.340 40.421 38.000 0.135 0.000 1.289 477 I HN 0.171 nan 8.210 nan 0.000 0.441 478 V N 7.100 126.804 119.914 -0.351 0.000 2.752 478 V HA 0.472 4.593 4.120 0.002 0.000 0.302 478 V C -1.066 174.564 176.094 -0.773 0.000 1.133 478 V CA -0.474 61.549 62.300 -0.463 0.000 0.919 478 V CB 2.244 33.689 31.823 -0.630 0.000 1.026 478 V HN 0.473 nan 8.190 nan 0.000 0.429 479 F N 0.000 119.826 119.950 -0.206 0.000 2.286 479 F HA 0.000 4.528 4.527 0.002 0.000 0.279 479 F CA 0.000 57.901 58.000 -0.165 0.000 1.383 479 F CB 0.000 38.935 39.000 -0.109 0.000 1.145 479 F HN 0.000 nan 8.300 nan 0.000 0.574