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 1krf_1_B DATA FIRST_RESID 36 DATA SEQUENCE SNQAKADAVK EAFQHAWNGY MKYAFPHDEL TPVSNGHADS RNGWGASAVD DATA SEQUENCE ALSTAVIMGK ADVVNAILEH VADIDFSKTS DTVSLFETTI RYLAGMLSGY DATA SEQUENCE DLLQGPAKNL VDNQDLIDGL LDQSRNLADV LKFAFDTPSG VPYNNINITS DATA SEQUENCE HGNDGATTNG LAVTGTLVLE WTRLSDLTGD EEYAKLSQKA ESYLLKPQPS DATA SEQUENCE SSEPFPGLVG SSININDGQF ADSRVSWNGG DDSFYEYLIK MYVYDPKRFE DATA SEQUENCE TYKDRWVLAA ESTIKHLKSH PKSRPDLTFL SSYSNRNYDL SSQHLTcFDG DATA SEQUENCE GSFLLGGTVL DRQDFIDFGL ELVDGcEATY NSTLTKIGPD SWGWDPKKVP DATA SEQUENCE SDQKEFYEKA GFYISSGSYV LRPEVIESFY YAHRVTGKEI YRDWVWNAFV DATA SEQUENCE AINSTCRTDS GFAAVSDVNK ANGGSKYDNQ ESFLFAEVMK YSYLAHSEDA DATA SEQUENCE AWQVQKGGKN TFVYNTEAHP ISVAR 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 36 S HA 0.000 nan 4.470 nan 0.000 0.327 36 S C 0.000 174.504 174.600 -0.160 0.000 1.055 36 S CA 0.000 58.131 58.200 -0.116 0.000 1.107 36 S CB 0.000 63.132 63.200 -0.113 0.000 0.593 37 N N 1.918 120.555 118.700 -0.106 0.000 2.289 37 N HA -0.112 4.632 4.740 0.006 0.000 0.184 37 N C 1.632 177.097 175.510 -0.074 0.000 1.016 37 N CA 1.442 54.448 53.050 -0.073 0.000 0.872 37 N CB -0.309 38.184 38.487 0.011 0.000 0.973 37 N HN 0.456 nan 8.380 nan 0.000 0.433 38 Q N 1.357 121.124 119.800 -0.056 0.000 2.050 38 Q HA 0.027 4.370 4.340 0.006 0.000 0.202 38 Q C 1.863 177.847 176.000 -0.026 0.000 0.980 38 Q CA 1.986 57.775 55.803 -0.023 0.000 0.840 38 Q CB -0.545 28.186 28.738 -0.011 0.000 0.898 38 Q HN 0.304 nan 8.270 nan 0.000 0.424 39 A N 0.320 123.102 122.820 -0.063 0.000 1.969 39 A HA -0.137 4.187 4.320 0.006 0.000 0.218 39 A C 1.986 179.515 177.584 -0.090 0.000 1.169 39 A CA 1.512 53.520 52.037 -0.049 0.000 0.635 39 A CB -0.386 18.578 19.000 -0.060 0.000 0.810 39 A HN 0.407 nan 8.150 nan 0.000 0.445 40 K N -0.338 119.895 120.400 -0.278 0.000 2.103 40 K HA 0.028 4.351 4.320 0.006 0.000 0.204 40 K C 2.295 178.798 176.600 -0.161 0.000 1.052 40 K CA 0.925 56.902 56.287 -0.517 0.000 0.945 40 K CB -0.243 31.571 32.500 -1.143 0.000 0.722 40 K HN 0.430 nan 8.250 nan 0.000 0.443 41 A N 1.919 124.706 122.820 -0.056 0.000 1.873 41 A HA -0.190 4.133 4.320 0.006 0.000 0.215 41 A C 1.692 179.424 177.584 0.247 0.000 1.186 41 A CA 1.692 53.800 52.037 0.120 0.000 0.616 41 A CB -0.359 18.676 19.000 0.058 0.000 0.823 41 A HN 0.166 nan 8.150 nan 0.000 0.442 42 D N 0.080 120.579 120.400 0.166 0.000 2.178 42 D HA -0.057 4.587 4.640 0.006 0.000 0.201 42 D C 2.213 178.628 176.300 0.191 0.000 0.980 42 D CA 1.325 55.425 54.000 0.167 0.000 0.842 42 D CB -0.267 40.606 40.800 0.122 0.000 0.948 42 D HN 0.427 nan 8.370 nan 0.000 0.472 43 A N 0.718 123.668 122.820 0.216 0.000 1.933 43 A HA -0.140 4.183 4.320 0.006 0.000 0.218 43 A C 2.526 180.320 177.584 0.350 0.000 1.175 43 A CA 1.132 53.367 52.037 0.331 0.000 0.628 43 A CB -0.606 18.711 19.000 0.527 0.000 0.814 43 A HN 0.152 nan 8.150 nan 0.000 0.444 44 V N -0.069 119.954 119.914 0.181 0.000 2.453 44 V HA -0.217 3.906 4.120 0.006 0.000 0.247 44 V C 2.316 178.531 176.094 0.201 0.000 1.048 44 V CA 2.170 64.483 62.300 0.022 0.000 1.049 44 V CB -0.638 31.096 31.823 -0.148 0.000 0.672 44 V HN 0.543 nan 8.190 nan 0.000 0.457 45 K N -0.042 120.449 120.400 0.151 0.000 2.147 45 K HA -0.177 4.147 4.320 0.006 0.000 0.205 45 K C 2.246 178.999 176.600 0.256 0.000 1.049 45 K CA 1.176 57.517 56.287 0.091 0.000 0.936 45 K CB -0.128 32.367 32.500 -0.007 0.000 0.722 45 K HN 0.379 nan 8.250 nan 0.000 0.446 46 E N 1.280 121.646 120.200 0.278 0.000 2.072 46 E HA -0.127 4.227 4.350 0.006 0.000 0.190 46 E C 1.895 178.736 176.600 0.402 0.000 0.982 46 E CA 1.143 57.723 56.400 0.301 0.000 0.803 46 E CB 0.029 29.882 29.700 0.255 0.000 0.755 46 E HN 0.245 nan 8.360 nan 0.000 0.453 47 A N 0.556 123.669 122.820 0.487 0.000 1.933 47 A HA -0.163 4.161 4.320 0.006 0.000 0.218 47 A C 2.108 180.082 177.584 0.650 0.000 1.175 47 A CA 1.282 53.700 52.037 0.636 0.000 0.628 47 A CB -0.937 18.506 19.000 0.739 0.000 0.814 47 A HN 0.427 nan 8.150 nan 0.000 0.444 48 F N 0.265 120.442 119.950 0.379 0.000 2.146 48 F HA -0.160 4.370 4.527 0.006 0.000 0.298 48 F C 2.415 178.467 175.800 0.421 0.000 1.096 48 F CA 2.148 60.357 58.000 0.348 0.000 1.275 48 F CB -0.160 38.953 39.000 0.189 0.000 1.008 48 F HN 0.286 nan 8.300 nan 0.000 0.480 49 Q N -0.187 119.947 119.800 0.557 0.000 2.124 49 Q HA -0.246 4.098 4.340 0.006 0.000 0.202 49 Q C 2.103 178.321 176.000 0.364 0.000 0.977 49 Q CA 2.186 58.256 55.803 0.444 0.000 0.850 49 Q CB -0.667 28.282 28.738 0.352 0.000 0.901 49 Q HN 0.664 nan 8.270 nan 0.000 0.429 50 H N -0.546 118.683 119.070 0.265 0.000 2.290 50 H HA -0.060 4.500 4.556 0.006 0.000 0.298 50 H C 1.606 177.021 175.328 0.144 0.000 1.087 50 H CA 2.450 58.597 56.048 0.166 0.000 1.291 50 H CB -0.411 29.418 29.762 0.112 0.000 1.369 50 H HN 0.290 nan 8.280 nan 0.000 0.492 51 A N 0.931 123.805 122.820 0.090 0.000 1.898 51 A HA -0.173 4.150 4.320 0.006 0.000 0.216 51 A C 2.502 180.243 177.584 0.261 0.000 1.181 51 A CA 1.283 53.350 52.037 0.050 0.000 0.620 51 A CB -1.469 17.576 19.000 0.076 0.000 0.819 51 A HN 0.809 nan 8.150 nan 0.000 0.442 52 W N 1.299 122.696 121.300 0.161 0.000 2.358 52 W HA -0.175 4.489 4.660 0.006 0.000 0.303 52 W C 1.528 178.090 176.519 0.071 0.000 1.208 52 W CA 1.822 59.225 57.345 0.096 0.000 1.274 52 W CB -0.336 29.072 29.460 -0.088 0.000 1.138 52 W HN 0.391 nan 8.180 nan 0.000 0.515 53 N N 0.374 119.124 118.700 0.084 0.000 2.120 53 N HA -0.134 4.610 4.740 0.006 0.000 0.188 53 N C 1.966 177.398 175.510 -0.130 0.000 1.024 53 N CA 2.085 55.117 53.050 -0.030 0.000 0.852 53 N CB -1.286 37.234 38.487 0.055 0.000 1.003 53 N HN 0.250 nan 8.380 nan 0.000 0.424 54 G N -0.085 108.659 108.800 -0.093 0.000 2.418 54 G HA2 -0.281 3.683 3.960 0.006 0.000 0.217 54 G HA3 -0.281 3.683 3.960 0.006 0.000 0.217 54 G C 1.509 176.445 174.900 0.060 0.000 1.158 54 G CA 0.616 45.722 45.100 0.010 0.000 0.771 54 G HN 0.359 nan 8.290 nan 0.000 0.545 55 Y N 0.807 121.021 120.300 -0.143 0.000 2.145 55 Y HA -0.093 4.461 4.550 0.006 0.000 0.286 55 Y C 2.645 178.365 175.900 -0.301 0.000 1.145 55 Y CA 2.047 60.035 58.100 -0.186 0.000 1.148 55 Y CB -0.347 37.940 38.460 -0.288 0.000 0.981 55 Y HN 0.211 nan 8.280 nan 0.000 0.507 56 M N 0.910 120.030 119.600 -0.800 0.000 2.117 56 M HA -0.155 4.328 4.480 0.006 0.000 0.262 56 M C 2.259 178.287 176.300 -0.454 0.000 1.065 56 M CA 2.029 56.843 55.300 -0.810 0.000 1.114 56 M CB -0.526 31.630 32.600 -0.740 0.000 1.361 56 M HN 0.240 nan 8.290 nan 0.000 0.408 57 K N -1.623 118.544 120.400 -0.388 0.000 2.155 57 K HA -0.149 4.175 4.320 0.006 0.000 0.203 57 K C 0.881 177.152 176.600 -0.549 0.000 1.052 57 K CA 1.485 57.489 56.287 -0.472 0.000 0.948 57 K CB 0.017 32.152 32.500 -0.608 0.000 0.728 57 K HN 0.506 nan 8.250 nan 0.000 0.448 58 Y N -2.102 118.130 120.300 -0.114 0.000 2.467 58 Y HA 0.326 4.879 4.550 0.006 0.000 0.259 58 Y C 1.603 177.515 175.900 0.021 0.000 1.084 58 Y CA 0.082 58.158 58.100 -0.040 0.000 1.275 58 Y CB 0.904 39.343 38.460 -0.035 0.000 1.208 58 Y HN 0.098 nan 8.280 nan 0.000 0.511 59 A N -0.529 122.331 122.820 0.068 0.000 1.997 59 A HA 0.143 4.467 4.320 0.006 0.000 0.198 59 A C 0.158 177.690 177.584 -0.086 0.000 1.449 59 A CA -0.342 51.767 52.037 0.120 0.000 0.908 59 A CB -0.626 18.553 19.000 0.298 0.000 0.984 59 A HN 0.177 nan 8.150 nan 0.000 0.487 60 F N 2.986 122.454 119.950 -0.802 0.000 2.604 60 F HA 0.120 4.651 4.527 0.007 0.000 0.390 60 F C -1.346 174.226 175.800 -0.380 0.000 1.053 60 F CA -0.719 56.815 58.000 -0.776 0.000 1.256 60 F CB 0.840 39.303 39.000 -0.896 0.000 0.996 60 F HN 0.105 nan 8.300 nan 0.000 0.564 61 P HA 0.052 nan 4.420 nan 0.000 0.254 61 P C -0.375 176.604 177.300 -0.534 0.000 1.620 61 P CA 0.039 62.382 63.100 -1.261 0.000 1.050 61 P CB -0.117 30.738 31.700 -1.410 0.000 1.539 62 H N 0.800 119.726 119.070 -0.240 0.000 2.745 62 H HA 0.026 4.586 4.556 0.006 0.000 0.373 62 H C 1.125 176.516 175.328 0.105 0.000 1.226 62 H CA 0.278 56.274 56.048 -0.087 0.000 1.435 62 H CB 0.862 30.549 29.762 -0.124 0.000 1.461 62 H HN 0.013 nan 8.280 nan 0.000 0.616 63 D N 0.307 120.840 120.400 0.221 0.000 2.123 63 D HA -0.122 4.522 4.640 0.006 0.000 0.196 63 D C 0.876 177.267 176.300 0.152 0.000 0.992 63 D CA 1.591 55.700 54.000 0.181 0.000 0.833 63 D CB 0.452 41.331 40.800 0.132 0.000 0.954 63 D HN 0.638 nan 8.370 nan 0.000 0.455 64 E N -0.516 119.808 120.200 0.207 0.000 2.423 64 E HA 0.298 4.652 4.350 0.006 0.000 0.280 64 E C -1.214 175.541 176.600 0.258 0.000 1.030 64 E CA -0.912 55.585 56.400 0.163 0.000 0.812 64 E CB 1.520 31.247 29.700 0.046 0.000 1.313 64 E HN -0.017 nan 8.360 nan 0.000 0.456 65 L N 1.016 122.389 121.223 0.250 0.000 2.334 65 L HA 0.482 4.825 4.340 0.006 0.000 0.277 65 L C -0.191 176.727 176.870 0.080 0.000 1.075 65 L CA 0.126 55.099 54.840 0.222 0.000 0.804 65 L CB 1.454 43.672 42.059 0.266 0.000 1.174 65 L HN 0.669 nan 8.230 nan 0.000 0.438 66 T N 2.863 117.429 114.554 0.020 0.000 2.910 66 T HA 0.386 4.740 4.350 0.006 0.000 0.323 66 T C -1.710 172.950 174.700 -0.066 0.000 1.091 66 T CA -1.611 60.470 62.100 -0.031 0.000 0.960 66 T CB 0.682 69.509 68.868 -0.069 0.000 1.024 66 T HN 0.634 nan 8.240 nan 0.000 0.509 67 P HA -0.091 nan 4.420 nan 0.000 0.223 67 P C 1.216 178.460 177.300 -0.094 0.000 1.144 67 P CA 0.457 63.514 63.100 -0.071 0.000 0.783 67 P CB 0.201 31.879 31.700 -0.036 0.000 0.771 68 V N 0.579 120.445 119.914 -0.080 0.000 2.672 68 V HA -0.053 4.071 4.120 0.006 0.000 0.242 68 V C 2.630 178.651 176.094 -0.121 0.000 1.059 68 V CA 1.985 64.237 62.300 -0.081 0.000 1.081 68 V CB -0.957 30.840 31.823 -0.045 0.000 0.752 68 V HN 0.263 nan 8.190 nan 0.000 0.472 69 S N -0.913 114.705 115.700 -0.137 0.000 2.548 69 S HA 0.029 4.503 4.470 0.006 0.000 0.215 69 S C 0.719 175.165 174.600 -0.256 0.000 0.976 69 S CA 0.055 58.156 58.200 -0.164 0.000 0.908 69 S CB -0.343 62.774 63.200 -0.139 0.000 0.781 69 S HN 0.582 nan 8.310 nan 0.000 0.519 70 N N 1.653 120.155 118.700 -0.330 0.000 2.727 70 N HA -0.102 4.642 4.740 0.006 0.000 0.251 70 N C 0.148 175.403 175.510 -0.425 0.000 1.040 70 N CA 0.980 53.661 53.050 -0.616 0.000 0.712 70 N CB -1.534 36.289 38.487 -1.107 0.000 0.912 70 N HN 0.725 nan 8.380 nan 0.000 0.545 71 G N -0.908 107.756 108.800 -0.227 0.000 3.212 71 G HA2 0.706 4.670 3.960 0.006 0.000 0.188 71 G HA3 0.706 4.670 3.960 0.006 0.000 0.188 71 G C -0.535 174.299 174.900 -0.109 0.000 1.254 71 G CA -0.322 44.650 45.100 -0.213 0.000 0.957 71 G HN 0.530 nan 8.290 nan 0.000 0.596 72 H N -2.305 116.712 119.070 -0.087 0.000 2.928 72 H HA 0.865 5.425 4.556 0.006 0.000 0.371 72 H C -0.541 174.699 175.328 -0.148 0.000 1.186 72 H CA -0.789 55.197 56.048 -0.103 0.000 1.134 72 H CB 1.571 31.195 29.762 -0.229 0.000 1.824 72 H HN 0.855 nan 8.280 nan 0.000 0.554 73 A N 0.631 123.533 122.820 0.135 0.000 2.594 73 A HA 0.545 4.868 4.320 0.006 0.000 0.291 73 A C -1.504 176.140 177.584 0.101 0.000 1.105 73 A CA -0.823 51.262 52.037 0.080 0.000 0.694 73 A CB 1.461 20.482 19.000 0.034 0.000 1.291 73 A HN 0.812 nan 8.150 nan 0.000 0.410 74 D N 1.862 122.303 120.400 0.068 0.000 2.513 74 D HA 0.199 4.843 4.640 0.006 0.000 0.295 74 D C 0.731 177.045 176.300 0.022 0.000 1.202 74 D CA 0.412 54.447 54.000 0.059 0.000 0.849 74 D CB 1.029 41.859 40.800 0.050 0.000 1.116 74 D HN 0.539 nan 8.370 nan 0.000 0.502 75 S N 0.164 115.886 115.700 0.037 0.000 2.593 75 S HA 0.045 4.519 4.470 0.006 0.000 0.217 75 S C 1.033 175.665 174.600 0.054 0.000 0.966 75 S CA -0.064 58.158 58.200 0.037 0.000 0.914 75 S CB 0.380 63.604 63.200 0.041 0.000 0.776 75 S HN 0.145 nan 8.310 nan 0.000 0.523 76 R N 1.277 121.815 120.500 0.064 0.000 2.881 76 R HA 0.331 4.675 4.340 0.006 0.000 0.331 76 R C -0.577 175.714 176.300 -0.014 0.000 1.207 76 R CA -0.037 56.146 56.100 0.138 0.000 1.265 76 R CB -0.718 29.740 30.300 0.264 0.000 1.351 76 R HN 0.442 nan 8.270 nan 0.000 0.613 77 N N -0.018 118.554 118.700 -0.214 0.000 2.900 77 N HA -0.247 4.496 4.740 0.006 0.000 0.240 77 N C 0.825 175.790 175.510 -0.908 0.000 0.953 77 N CA 1.254 53.926 53.050 -0.630 0.000 0.950 77 N CB -0.757 37.190 38.487 -0.901 0.000 1.102 77 N HN 0.667 nan 8.380 nan 0.000 0.593 78 G N -1.512 106.994 108.800 -0.489 0.000 2.179 78 G HA2 -0.308 3.656 3.960 0.006 0.000 0.260 78 G HA3 -0.308 3.656 3.960 0.006 0.000 0.260 78 G C 0.226 174.991 174.900 -0.225 0.000 0.977 78 G CA 0.505 45.410 45.100 -0.324 0.000 0.641 78 G HN 0.545 nan 8.290 nan 0.000 0.533 79 W N 0.172 121.437 121.300 -0.059 0.000 3.364 79 W HA 0.574 5.237 4.660 0.006 0.000 0.397 79 W C 1.218 177.855 176.519 0.196 0.000 1.107 79 W CA -1.474 55.803 57.345 -0.114 0.000 1.892 79 W CB -0.734 28.401 29.460 -0.542 0.000 1.027 79 W HN 1.354 nan 8.180 nan 0.000 0.761 80 G N 0.654 109.681 108.800 0.377 0.000 2.470 80 G HA2 -0.055 3.909 3.960 0.006 0.000 0.286 80 G HA3 -0.055 3.909 3.960 0.006 0.000 0.286 80 G C 1.092 176.235 174.900 0.404 0.000 1.115 80 G CA -0.057 45.234 45.100 0.319 0.000 1.122 80 G HN 0.704 nan 8.290 nan 0.000 0.522 81 A N 0.261 123.286 122.820 0.342 0.000 1.908 81 A HA 0.096 4.419 4.320 0.006 0.000 0.218 81 A C 2.720 180.295 177.584 -0.015 0.000 1.181 81 A CA 2.705 54.783 52.037 0.068 0.000 0.627 81 A CB -0.496 18.520 19.000 0.026 0.000 0.818 81 A HN 1.212 nan 8.150 nan 0.000 0.445 82 S N -0.404 115.250 115.700 -0.078 0.000 2.383 82 S HA 0.011 4.485 4.470 0.006 0.000 0.227 82 S C 2.286 176.731 174.600 -0.259 0.000 1.026 82 S CA 1.082 59.115 58.200 -0.278 0.000 0.981 82 S CB -0.414 62.325 63.200 -0.768 0.000 0.818 82 S HN 0.795 nan 8.310 nan 0.000 0.472 83 A N 1.168 123.985 122.820 -0.006 0.000 1.858 83 A HA -0.044 4.279 4.320 0.006 0.000 0.216 83 A C 2.332 180.066 177.584 0.250 0.000 1.190 83 A CA 1.580 53.813 52.037 0.326 0.000 0.617 83 A CB -0.950 18.338 19.000 0.482 0.000 0.827 83 A HN 0.339 nan 8.150 nan 0.000 0.443 84 V N 0.407 120.465 119.914 0.239 0.000 2.343 84 V HA -0.219 3.905 4.120 0.006 0.000 0.247 84 V C 2.207 178.366 176.094 0.108 0.000 1.051 84 V CA 2.345 64.761 62.300 0.194 0.000 1.036 84 V CB -0.842 31.139 31.823 0.263 0.000 0.654 84 V HN 0.503 nan 8.190 nan 0.000 0.451 85 D N -0.067 120.398 120.400 0.108 0.000 2.264 85 D HA -0.055 4.589 4.640 0.006 0.000 0.208 85 D C 2.032 178.523 176.300 0.317 0.000 0.966 85 D CA 1.254 55.404 54.000 0.250 0.000 0.864 85 D CB -0.012 40.906 40.800 0.196 0.000 0.933 85 D HN 0.428 nan 8.370 nan 0.000 0.499 86 A N -0.055 122.885 122.820 0.200 0.000 2.021 86 A HA 0.048 4.372 4.320 0.006 0.000 0.216 86 A C 2.149 179.820 177.584 0.144 0.000 1.163 86 A CA 0.133 52.313 52.037 0.238 0.000 0.676 86 A CB -0.533 18.490 19.000 0.038 0.000 0.818 86 A HN 0.307 nan 8.150 nan 0.000 0.453 87 L N -0.261 121.004 121.223 0.070 0.000 2.010 87 L HA -0.274 4.069 4.340 0.006 0.000 0.219 87 L C 2.692 179.539 176.870 -0.038 0.000 1.077 87 L CA 2.226 57.061 54.840 -0.008 0.000 0.773 87 L CB -0.372 41.697 42.059 0.017 0.000 0.892 87 L HN 0.442 nan 8.230 nan 0.000 0.436 88 S N -1.458 114.261 115.700 0.032 0.000 2.387 88 S HA -0.220 4.254 4.470 0.006 0.000 0.230 88 S C 1.742 176.263 174.600 -0.133 0.000 1.035 88 S CA 2.132 60.337 58.200 0.009 0.000 1.014 88 S CB -0.259 63.110 63.200 0.283 0.000 0.836 88 S HN 0.642 nan 8.310 nan 0.000 0.466 89 T N 1.286 115.777 114.554 -0.105 0.000 2.937 89 T HA 0.245 4.599 4.350 0.006 0.000 0.260 89 T C 2.088 176.468 174.700 -0.534 0.000 1.051 89 T CA 0.891 62.822 62.100 -0.282 0.000 1.141 89 T CB -0.476 68.319 68.868 -0.121 0.000 0.879 89 T HN 0.469 nan 8.240 nan 0.000 0.459 90 A N 1.268 123.824 122.820 -0.440 0.000 1.902 90 A HA -0.047 4.277 4.320 0.006 0.000 0.217 90 A C 2.530 179.873 177.584 -0.403 0.000 1.181 90 A CA 1.296 53.028 52.037 -0.507 0.000 0.623 90 A CB -1.080 17.724 19.000 -0.326 0.000 0.818 90 A HN 0.326 nan 8.150 nan 0.000 0.443 91 V N 0.370 120.094 119.914 -0.317 0.000 2.255 91 V HA -0.290 3.833 4.120 0.006 0.000 0.247 91 V C 2.408 178.264 176.094 -0.397 0.000 1.051 91 V CA 2.147 64.279 62.300 -0.281 0.000 1.018 91 V CB -0.679 31.008 31.823 -0.226 0.000 0.641 91 V HN 0.587 nan 8.190 nan 0.000 0.445 92 I N -0.671 119.536 120.570 -0.605 0.000 2.423 92 I HA -0.279 3.894 4.170 0.006 0.000 0.254 92 I C 2.202 178.066 176.117 -0.421 0.000 1.151 92 I CA 1.645 62.414 61.300 -0.886 0.000 1.421 92 I CB -0.219 37.187 38.000 -0.991 0.000 1.079 92 I HN 0.337 nan 8.210 nan 0.000 0.431 93 M N -0.258 119.048 119.600 -0.490 0.000 2.556 93 M HA 0.172 4.656 4.480 0.006 0.000 0.245 93 M C 1.264 177.410 176.300 -0.256 0.000 1.128 93 M CA 0.543 55.523 55.300 -0.533 0.000 1.069 93 M CB 0.333 32.429 32.600 -0.840 0.000 1.469 93 M HN 0.375 nan 8.290 nan 0.000 0.494 94 G N 2.218 110.903 108.800 -0.192 0.000 2.198 94 G HA2 -0.259 3.704 3.960 0.006 0.000 0.257 94 G HA3 -0.259 3.704 3.960 0.006 0.000 0.257 94 G C -0.195 174.637 174.900 -0.114 0.000 1.042 94 G CA 0.023 45.068 45.100 -0.092 0.000 0.791 94 G HN 0.473 nan 8.290 nan 0.000 0.502 95 K N 0.302 120.593 120.400 -0.182 0.000 2.291 95 K HA 0.593 4.917 4.320 0.006 0.000 0.242 95 K C 1.707 178.219 176.600 -0.146 0.000 1.098 95 K CA 0.101 56.292 56.287 -0.160 0.000 1.036 95 K CB 0.729 33.104 32.500 -0.210 0.000 1.655 95 K HN 0.341 nan 8.250 nan 0.000 0.432 96 A N 2.666 125.430 122.820 -0.093 0.000 1.883 96 A HA -0.247 4.076 4.320 0.006 0.000 0.217 96 A C 1.843 179.381 177.584 -0.076 0.000 1.186 96 A CA 2.066 54.059 52.037 -0.073 0.000 0.624 96 A CB -0.262 18.715 19.000 -0.039 0.000 0.822 96 A HN 0.797 nan 8.150 nan 0.000 0.444 97 D N 0.108 120.468 120.400 -0.066 0.000 2.158 97 D HA -0.144 4.499 4.640 0.006 0.000 0.197 97 D C 1.795 178.035 176.300 -0.100 0.000 0.995 97 D CA 1.837 55.804 54.000 -0.054 0.000 0.846 97 D CB -0.877 39.906 40.800 -0.028 0.000 0.941 97 D HN 0.284 nan 8.370 nan 0.000 0.456 98 V N 0.732 120.528 119.914 -0.197 0.000 2.488 98 V HA -0.151 3.973 4.120 0.006 0.000 0.246 98 V C 2.919 178.816 176.094 -0.330 0.000 1.046 98 V CA 0.828 62.882 62.300 -0.410 0.000 1.053 98 V CB -0.069 31.353 31.823 -0.670 0.000 0.679 98 V HN 0.094 nan 8.190 nan 0.000 0.458 99 V N 0.792 120.575 119.914 -0.218 0.000 2.343 99 V HA -0.230 3.894 4.120 0.006 0.000 0.247 99 V C 2.340 178.397 176.094 -0.061 0.000 1.051 99 V CA 2.019 64.236 62.300 -0.140 0.000 1.036 99 V CB -0.791 30.966 31.823 -0.110 0.000 0.654 99 V HN 0.574 nan 8.190 nan 0.000 0.451 100 N N 0.701 119.374 118.700 -0.045 0.000 2.080 100 N HA -0.119 4.625 4.740 0.006 0.000 0.189 100 N C 1.999 177.533 175.510 0.040 0.000 1.036 100 N CA 1.724 54.776 53.050 0.004 0.000 0.846 100 N CB -0.524 37.964 38.487 0.003 0.000 1.015 100 N HN 0.464 nan 8.380 nan 0.000 0.423 101 A N 1.492 124.328 122.820 0.025 0.000 1.948 101 A HA -0.132 4.192 4.320 0.006 0.000 0.220 101 A C 2.321 180.010 177.584 0.175 0.000 1.177 101 A CA 1.110 53.190 52.037 0.071 0.000 0.636 101 A CB -0.683 18.331 19.000 0.024 0.000 0.815 101 A HN 0.245 nan 8.150 nan 0.000 0.449 102 I N -0.718 119.939 120.570 0.145 0.000 2.233 102 I HA -0.202 3.972 4.170 0.006 0.000 0.243 102 I C 2.314 178.581 176.117 0.250 0.000 1.093 102 I CA 0.915 62.368 61.300 0.255 0.000 1.380 102 I CB -0.336 37.745 38.000 0.135 0.000 1.067 102 I HN 0.279 nan 8.210 nan 0.000 0.413 103 L N 0.379 121.690 121.223 0.146 0.000 2.079 103 L HA -0.210 4.133 4.340 0.006 0.000 0.210 103 L C 2.685 179.637 176.870 0.137 0.000 1.081 103 L CA 1.165 56.079 54.840 0.123 0.000 0.752 103 L CB -0.642 41.463 42.059 0.076 0.000 0.896 103 L HN 0.285 nan 8.230 nan 0.000 0.433 104 E N -0.534 119.760 120.200 0.157 0.000 2.007 104 E HA -0.275 4.079 4.350 0.006 0.000 0.194 104 E C 2.049 178.758 176.600 0.183 0.000 0.999 104 E CA 1.441 57.933 56.400 0.153 0.000 0.811 104 E CB -0.705 29.096 29.700 0.167 0.000 0.762 104 E HN 0.558 nan 8.360 nan 0.000 0.450 105 H N 1.061 120.251 119.070 0.201 0.000 2.353 105 H HA -0.109 4.451 4.556 0.006 0.000 0.298 105 H C 2.156 177.561 175.328 0.128 0.000 1.103 105 H CA 1.753 57.913 56.048 0.186 0.000 1.293 105 H CB -0.180 29.778 29.762 0.327 0.000 1.372 105 H HN 0.034 nan 8.280 nan 0.000 0.501 106 V N 1.264 121.236 119.914 0.096 0.000 2.720 106 V HA -0.180 3.943 4.120 0.006 0.000 0.256 106 V C 2.590 178.684 176.094 -0.000 0.000 1.082 106 V CA 1.699 64.026 62.300 0.045 0.000 1.101 106 V CB -1.041 30.884 31.823 0.170 0.000 0.693 106 V HN 0.613 nan 8.190 nan 0.000 0.479 107 A N -0.500 122.322 122.820 0.003 0.000 1.970 107 A HA -0.088 4.235 4.320 0.006 0.000 0.216 107 A C 1.659 179.221 177.584 -0.038 0.000 1.170 107 A CA 1.440 53.478 52.037 0.002 0.000 0.645 107 A CB -0.397 18.616 19.000 0.022 0.000 0.816 107 A HN 0.599 nan 8.150 nan 0.000 0.447 108 D N -0.104 120.239 120.400 -0.094 0.000 2.319 108 D HA 0.191 4.835 4.640 0.006 0.000 0.230 108 D C 0.098 176.286 176.300 -0.187 0.000 1.094 108 D CA 0.160 54.092 54.000 -0.115 0.000 0.856 108 D CB -0.083 40.661 40.800 -0.094 0.000 0.915 108 D HN 0.439 nan 8.370 nan 0.000 0.517 109 I N 0.722 121.154 120.570 -0.229 0.000 2.396 109 I HA 0.096 4.269 4.170 0.006 0.000 0.292 109 I C 0.287 176.284 176.117 -0.199 0.000 0.999 109 I CA -0.464 60.644 61.300 -0.321 0.000 1.310 109 I CB 1.132 38.793 38.000 -0.565 0.000 1.404 109 I HN -0.296 nan 8.210 nan 0.000 0.496 110 D N 6.111 126.399 120.400 -0.186 0.000 2.479 110 D HA 0.220 4.864 4.640 0.006 0.000 0.247 110 D C 0.371 176.609 176.300 -0.104 0.000 1.119 110 D CA -0.501 53.467 54.000 -0.053 0.000 0.922 110 D CB 0.288 41.098 40.800 0.015 0.000 1.014 110 D HN 0.241 nan 8.370 nan 0.000 0.510 111 F N 1.057 120.789 119.950 -0.364 0.000 2.754 111 F HA -0.047 4.484 4.527 0.006 0.000 0.298 111 F C 2.239 177.886 175.800 -0.256 0.000 1.234 111 F CA 0.440 57.966 58.000 -0.790 0.000 1.460 111 F CB -0.333 38.193 39.000 -0.791 0.000 1.120 111 F HN 0.287 nan 8.300 nan 0.000 0.592 112 S N -1.698 114.091 115.700 0.148 0.000 2.526 112 S HA 0.112 4.585 4.470 0.006 0.000 0.220 112 S C 0.551 175.299 174.600 0.246 0.000 1.017 112 S CA -0.547 57.775 58.200 0.204 0.000 0.930 112 S CB 0.063 63.346 63.200 0.139 0.000 0.856 112 S HN 0.268 nan 8.310 nan 0.000 0.497 113 K N 1.384 121.965 120.400 0.301 0.000 2.425 113 K HA 0.505 4.829 4.320 0.006 0.000 0.259 113 K C -1.565 175.134 176.600 0.166 0.000 0.978 113 K CA -0.065 56.343 56.287 0.201 0.000 0.883 113 K CB 1.436 34.003 32.500 0.112 0.000 1.110 113 K HN 0.143 nan 8.250 nan 0.000 0.436 114 T N 1.384 115.958 114.554 0.032 0.000 2.982 114 T HA 0.194 4.548 4.350 0.006 0.000 0.321 114 T C 0.247 174.883 174.700 -0.108 0.000 1.229 114 T CA -0.540 61.443 62.100 -0.195 0.000 1.044 114 T CB 1.584 70.194 68.868 -0.431 0.000 1.184 114 T HN 0.453 nan 8.240 nan 0.000 0.477 115 S N 2.616 118.235 115.700 -0.134 0.000 2.527 115 S HA 0.151 4.625 4.470 0.006 0.000 0.222 115 S C 0.371 174.934 174.600 -0.062 0.000 0.985 115 S CA 0.265 58.419 58.200 -0.077 0.000 0.921 115 S CB 0.022 63.179 63.200 -0.072 0.000 0.772 115 S HN 0.671 nan 8.310 nan 0.000 0.529 116 D N 0.764 121.111 120.400 -0.087 0.000 2.374 116 D HA 0.237 4.881 4.640 0.006 0.000 0.239 116 D C 0.036 176.331 176.300 -0.009 0.000 0.991 116 D CA -0.194 53.777 54.000 -0.047 0.000 0.960 116 D CB 1.483 42.247 40.800 -0.060 0.000 1.284 116 D HN -0.005 nan 8.370 nan 0.000 0.512 117 T N -0.622 113.947 114.554 0.024 0.000 2.856 117 T HA 0.312 4.666 4.350 0.006 0.000 0.306 117 T C -0.111 174.641 174.700 0.086 0.000 1.062 117 T CA -0.480 61.659 62.100 0.065 0.000 1.083 117 T CB 0.515 69.421 68.868 0.063 0.000 0.984 117 T HN 0.240 nan 8.240 nan 0.000 0.542 118 V N 1.895 121.889 119.914 0.134 0.000 2.628 118 V HA 0.760 4.883 4.120 0.006 0.000 0.306 118 V C -0.011 176.181 176.094 0.164 0.000 1.045 118 V CA -0.862 61.541 62.300 0.172 0.000 0.905 118 V CB 1.628 33.600 31.823 0.249 0.000 0.997 118 V HN 0.915 nan 8.190 nan 0.000 0.436 119 S N 3.793 119.605 115.700 0.186 0.000 2.430 119 S HA 0.360 4.834 4.470 0.006 0.000 0.289 119 S C 0.680 175.403 174.600 0.204 0.000 1.143 119 S CA -0.559 57.752 58.200 0.185 0.000 1.067 119 S CB 0.853 64.180 63.200 0.212 0.000 0.964 119 S HN 1.024 nan 8.310 nan 0.000 0.485 120 L N 6.860 128.173 121.223 0.151 0.000 2.042 120 L HA 0.036 4.379 4.340 0.006 0.000 0.210 120 L C 1.642 178.649 176.870 0.228 0.000 1.076 120 L CA 2.013 56.936 54.840 0.139 0.000 0.749 120 L CB -1.112 40.929 42.059 -0.031 0.000 0.893 120 L HN 0.879 nan 8.230 nan 0.000 0.432 121 F N 0.252 120.244 119.950 0.070 0.000 2.031 121 F HA -0.222 4.309 4.527 0.006 0.000 0.295 121 F C 2.416 178.305 175.800 0.148 0.000 1.133 121 F CA 1.886 59.936 58.000 0.082 0.000 1.188 121 F CB -0.214 38.803 39.000 0.029 0.000 0.974 121 F HN 0.089 nan 8.300 nan 0.000 0.473 122 E N 0.089 120.278 120.200 -0.019 0.000 2.097 122 E HA -0.206 4.147 4.350 0.006 0.000 0.196 122 E C 2.176 178.824 176.600 0.079 0.000 1.000 122 E CA 2.067 58.416 56.400 -0.086 0.000 0.804 122 E CB -0.996 28.786 29.700 0.136 0.000 0.740 122 E HN 0.468 nan 8.360 nan 0.000 0.454 123 T N 0.710 115.411 114.554 0.245 0.000 2.867 123 T HA -0.072 4.281 4.350 0.006 0.000 0.268 123 T C 1.942 176.830 174.700 0.313 0.000 1.057 123 T CA 1.549 63.900 62.100 0.417 0.000 1.136 123 T CB -0.202 68.907 68.868 0.402 0.000 0.874 123 T HN 0.167 nan 8.240 nan 0.000 0.466 124 T N 2.783 117.474 114.554 0.229 0.000 2.732 124 T HA 0.058 4.412 4.350 0.006 0.000 0.261 124 T C 2.092 176.878 174.700 0.143 0.000 1.040 124 T CA 1.217 63.467 62.100 0.250 0.000 1.145 124 T CB -0.368 68.740 68.868 0.401 0.000 0.866 124 T HN 0.625 nan 8.240 nan 0.000 0.427 125 I N -0.390 120.185 120.570 0.007 0.000 2.493 125 I HA -0.043 4.130 4.170 0.006 0.000 0.254 125 I C 2.293 178.472 176.117 0.103 0.000 1.160 125 I CA 1.293 62.600 61.300 0.011 0.000 1.445 125 I CB -0.218 37.645 38.000 -0.229 0.000 1.086 125 I HN 0.066 nan 8.210 nan 0.000 0.433 126 R N 0.042 120.574 120.500 0.053 0.000 2.056 126 R HA 0.130 4.474 4.340 0.006 0.000 0.215 126 R C 2.228 178.504 176.300 -0.041 0.000 1.205 126 R CA 0.981 57.102 56.100 0.034 0.000 1.020 126 R CB -0.796 29.429 30.300 -0.126 0.000 0.911 126 R HN 0.290 nan 8.270 nan 0.000 0.451 127 Y N 1.578 121.951 120.300 0.122 0.000 2.130 127 Y HA -0.117 4.437 4.550 0.006 0.000 0.287 127 Y C 2.502 178.373 175.900 -0.048 0.000 1.124 127 Y CA 1.041 59.193 58.100 0.088 0.000 1.118 127 Y CB -0.322 38.248 38.460 0.183 0.000 0.994 127 Y HN -0.011 nan 8.280 nan 0.000 0.497 128 L N -0.404 120.872 121.223 0.088 0.000 1.955 128 L HA -0.303 4.040 4.340 0.006 0.000 0.213 128 L C 2.646 179.450 176.870 -0.111 0.000 1.072 128 L CA 1.585 56.360 54.840 -0.108 0.000 0.755 128 L CB -0.761 41.206 42.059 -0.153 0.000 0.888 128 L HN 0.328 nan 8.230 nan 0.000 0.432 129 A N -0.274 122.523 122.820 -0.039 0.000 1.917 129 A HA -0.201 4.123 4.320 0.006 0.000 0.219 129 A C 2.261 179.713 177.584 -0.220 0.000 1.182 129 A CA 1.855 53.873 52.037 -0.032 0.000 0.633 129 A CB -1.406 17.677 19.000 0.138 0.000 0.819 129 A HN 0.586 nan 8.150 nan 0.000 0.448 130 G N -0.581 107.975 108.800 -0.408 0.000 2.459 130 G HA2 -0.263 3.701 3.960 0.006 0.000 0.217 130 G HA3 -0.263 3.701 3.960 0.006 0.000 0.217 130 G C 1.665 176.390 174.900 -0.292 0.000 1.183 130 G CA 1.345 46.019 45.100 -0.711 0.000 0.776 130 G HN 0.496 nan 8.290 nan 0.000 0.552 131 M N -0.515 119.003 119.600 -0.137 0.000 2.099 131 M HA 0.062 4.545 4.480 0.006 0.000 0.262 131 M C 2.511 178.782 176.300 -0.049 0.000 1.067 131 M CA 0.781 56.040 55.300 -0.068 0.000 1.124 131 M CB -0.402 32.146 32.600 -0.088 0.000 1.353 131 M HN 0.120 nan 8.290 nan 0.000 0.410 132 L N -0.011 121.158 121.223 -0.089 0.000 2.012 132 L HA -0.203 4.141 4.340 0.006 0.000 0.210 132 L C 2.798 179.708 176.870 0.067 0.000 1.073 132 L CA 1.900 56.721 54.840 -0.032 0.000 0.748 132 L CB -1.182 40.827 42.059 -0.084 0.000 0.891 132 L HN 0.310 nan 8.230 nan 0.000 0.431 133 S N -0.625 115.083 115.700 0.013 0.000 2.348 133 S HA -0.167 4.307 4.470 0.006 0.000 0.221 133 S C 2.168 176.814 174.600 0.076 0.000 1.033 133 S CA 1.413 59.651 58.200 0.064 0.000 1.010 133 S CB -0.779 62.443 63.200 0.037 0.000 0.891 133 S HN 0.521 nan 8.310 nan 0.000 0.442 134 G N -0.437 108.379 108.800 0.026 0.000 2.469 134 G HA2 -0.263 3.701 3.960 0.006 0.000 0.219 134 G HA3 -0.263 3.701 3.960 0.006 0.000 0.219 134 G C 1.286 176.239 174.900 0.089 0.000 1.150 134 G CA 1.166 46.288 45.100 0.035 0.000 0.763 134 G HN 0.659 nan 8.290 nan 0.000 0.561 135 Y N 1.555 121.851 120.300 -0.006 0.000 2.089 135 Y HA -0.149 4.405 4.550 0.006 0.000 0.282 135 Y C 2.654 178.581 175.900 0.044 0.000 1.139 135 Y CA 2.011 60.113 58.100 0.004 0.000 1.123 135 Y CB -0.087 38.359 38.460 -0.024 0.000 0.980 135 Y HN 0.176 nan 8.280 nan 0.000 0.493 136 D N 0.103 120.574 120.400 0.119 0.000 2.190 136 D HA -0.202 4.442 4.640 0.006 0.000 0.200 136 D C 2.160 178.552 176.300 0.154 0.000 0.992 136 D CA 1.088 55.134 54.000 0.078 0.000 0.854 136 D CB -0.215 40.682 40.800 0.161 0.000 0.936 136 D HN 0.290 nan 8.370 nan 0.000 0.462 137 L N 0.087 121.413 121.223 0.172 0.000 2.005 137 L HA -0.056 4.287 4.340 0.006 0.000 0.207 137 L C 2.444 179.363 176.870 0.082 0.000 1.072 137 L CA 1.058 55.995 54.840 0.162 0.000 0.744 137 L CB -1.121 40.965 42.059 0.045 0.000 0.895 137 L HN 0.134 nan 8.230 nan 0.000 0.433 138 L N -0.924 120.298 121.223 -0.002 0.000 2.465 138 L HA -0.152 4.192 4.340 0.006 0.000 0.224 138 L C 2.176 178.994 176.870 -0.086 0.000 1.145 138 L CA 0.349 55.171 54.840 -0.030 0.000 0.834 138 L CB -0.260 41.778 42.059 -0.035 0.000 0.944 138 L HN 0.307 nan 8.230 nan 0.000 0.451 139 Q N -0.384 119.311 119.800 -0.174 0.000 2.408 139 Q HA 0.105 4.448 4.340 0.006 0.000 0.205 139 Q C 1.165 177.105 176.000 -0.099 0.000 0.919 139 Q CA 0.793 56.454 55.803 -0.237 0.000 0.932 139 Q CB 0.633 29.045 28.738 -0.543 0.000 1.058 139 Q HN 0.370 nan 8.270 nan 0.000 0.517 140 G N -0.390 108.408 108.800 -0.004 0.000 2.710 140 G HA2 0.133 4.096 3.960 0.006 0.000 0.198 140 G HA3 0.133 4.096 3.960 0.006 0.000 0.198 140 G C -1.648 173.305 174.900 0.089 0.000 1.797 140 G CA 0.187 45.322 45.100 0.058 0.000 0.759 140 G HN 0.140 nan 8.290 nan 0.000 0.808 141 P HA -0.046 nan 4.420 nan 0.000 0.216 141 P C 1.188 178.561 177.300 0.122 0.000 1.153 141 P CA 2.223 65.377 63.100 0.089 0.000 0.858 141 P CB 0.007 31.749 31.700 0.070 0.000 0.789 142 A N -0.888 122.053 122.820 0.201 0.000 2.507 142 A HA 0.147 4.470 4.320 0.006 0.000 0.270 142 A C 2.087 179.716 177.584 0.074 0.000 1.318 142 A CA -0.226 51.916 52.037 0.176 0.000 0.924 142 A CB -0.894 18.215 19.000 0.183 0.000 1.061 142 A HN 0.064 nan 8.150 nan 0.000 0.516 143 K N 0.920 121.349 120.400 0.048 0.000 2.107 143 K HA -0.174 4.150 4.320 0.006 0.000 0.211 143 K C -0.136 176.470 176.600 0.011 0.000 1.049 143 K CA 1.559 57.853 56.287 0.012 0.000 0.927 143 K CB -0.111 32.390 32.500 0.002 0.000 0.714 143 K HN 0.511 nan 8.250 nan 0.000 0.452 144 N N 1.314 120.026 118.700 0.019 0.000 3.188 144 N HA 0.057 4.800 4.740 0.006 0.000 0.279 144 N C 0.075 175.596 175.510 0.020 0.000 1.213 144 N CA 0.150 53.209 53.050 0.015 0.000 1.138 144 N CB 1.345 39.840 38.487 0.013 0.000 1.417 144 N HN 0.179 nan 8.380 nan 0.000 0.526 145 L N 0.108 121.339 121.223 0.013 0.000 2.627 145 L HA 0.287 4.631 4.340 0.006 0.000 0.253 145 L C -0.631 176.237 176.870 -0.002 0.000 1.042 145 L CA 0.691 55.536 54.840 0.007 0.000 1.110 145 L CB 0.603 42.667 42.059 0.008 0.000 2.151 145 L HN -0.089 nan 8.230 nan 0.000 0.539 146 V N 1.616 121.529 119.914 -0.002 0.000 2.513 146 V HA 0.366 4.490 4.120 0.006 0.000 0.299 146 V C 0.274 176.369 176.094 0.003 0.000 1.035 146 V CA -0.582 61.717 62.300 -0.001 0.000 0.889 146 V CB 1.623 33.445 31.823 -0.001 0.000 0.988 146 V HN 0.168 nan 8.190 nan 0.000 0.440 147 D N 1.513 121.917 120.400 0.006 0.000 2.165 147 D HA -0.052 4.592 4.640 0.006 0.000 0.213 147 D C 0.999 177.305 176.300 0.011 0.000 0.983 147 D CA 0.660 54.665 54.000 0.008 0.000 0.881 147 D CB -0.104 40.701 40.800 0.009 0.000 1.028 147 D HN 0.549 nan 8.370 nan 0.000 0.457 148 N N 1.678 120.387 118.700 0.015 0.000 2.301 148 N HA -0.131 4.613 4.740 0.006 0.000 0.267 148 N C 0.733 176.257 175.510 0.022 0.000 1.304 148 N CA 0.382 53.444 53.050 0.019 0.000 0.851 148 N CB 1.492 39.993 38.487 0.024 0.000 1.070 148 N HN 0.027 nan 8.380 nan 0.000 0.483 149 Q N 3.010 122.824 119.800 0.023 0.000 2.250 149 Q HA 0.012 4.355 4.340 0.006 0.000 0.200 149 Q C 0.581 176.606 176.000 0.042 0.000 0.941 149 Q CA 1.147 56.968 55.803 0.029 0.000 0.872 149 Q CB 0.163 28.915 28.738 0.024 0.000 0.965 149 Q HN 0.555 nan 8.270 nan 0.000 0.480 150 D N 0.143 120.564 120.400 0.035 0.000 2.158 150 D HA -0.172 4.471 4.640 0.006 0.000 0.197 150 D C 1.701 178.026 176.300 0.043 0.000 0.995 150 D CA 1.147 55.168 54.000 0.035 0.000 0.846 150 D CB -0.093 40.723 40.800 0.026 0.000 0.941 150 D HN 0.320 nan 8.370 nan 0.000 0.456 151 L N 0.272 121.521 121.223 0.045 0.000 2.017 151 L HA -0.121 4.223 4.340 0.006 0.000 0.208 151 L C 2.559 179.472 176.870 0.072 0.000 1.073 151 L CA 0.765 55.636 54.840 0.052 0.000 0.745 151 L CB -0.394 41.695 42.059 0.050 0.000 0.894 151 L HN 0.020 nan 8.230 nan 0.000 0.432 152 I N 0.026 120.645 120.570 0.082 0.000 2.208 152 I HA -0.320 3.854 4.170 0.006 0.000 0.245 152 I C 2.031 178.292 176.117 0.241 0.000 1.097 152 I CA 1.368 62.747 61.300 0.132 0.000 1.363 152 I CB -0.449 37.595 38.000 0.073 0.000 1.051 152 I HN 0.347 nan 8.210 nan 0.000 0.413 153 D N 0.741 121.244 120.400 0.172 0.000 2.224 153 D HA -0.076 4.567 4.640 0.006 0.000 0.205 153 D C 2.190 178.503 176.300 0.021 0.000 0.965 153 D CA 1.341 55.429 54.000 0.147 0.000 0.852 153 D CB -0.242 40.615 40.800 0.095 0.000 0.947 153 D HN 0.415 nan 8.370 nan 0.000 0.494 154 G N 1.217 110.032 108.800 0.025 0.000 2.448 154 G HA2 -0.180 3.784 3.960 0.006 0.000 0.219 154 G HA3 -0.180 3.784 3.960 0.006 0.000 0.219 154 G C 1.810 176.679 174.900 -0.052 0.000 1.127 154 G CA 0.160 45.252 45.100 -0.014 0.000 0.766 154 G HN 0.228 nan 8.290 nan 0.000 0.552 155 L N -0.566 120.643 121.223 -0.023 0.000 2.046 155 L HA -0.025 4.318 4.340 0.006 0.000 0.208 155 L C 2.650 179.382 176.870 -0.230 0.000 1.077 155 L CA 0.529 55.332 54.840 -0.063 0.000 0.747 155 L CB -0.401 41.694 42.059 0.060 0.000 0.896 155 L HN 0.226 nan 8.230 nan 0.000 0.432 156 L N -0.270 120.726 121.223 -0.378 0.000 2.156 156 L HA -0.135 4.208 4.340 0.006 0.000 0.208 156 L C 1.917 178.577 176.870 -0.350 0.000 1.095 156 L CA 1.706 56.226 54.840 -0.534 0.000 0.770 156 L CB -0.574 40.989 42.059 -0.826 0.000 0.914 156 L HN 0.147 nan 8.230 nan 0.000 0.439 157 D N -0.946 119.305 120.400 -0.249 0.000 2.097 157 D HA -0.153 4.490 4.640 0.006 0.000 0.197 157 D C 2.142 178.296 176.300 -0.243 0.000 0.984 157 D CA 0.944 54.827 54.000 -0.195 0.000 0.826 157 D CB -0.069 40.659 40.800 -0.120 0.000 0.973 157 D HN 0.335 nan 8.370 nan 0.000 0.460 158 Q N 0.372 120.018 119.800 -0.257 0.000 2.167 158 Q HA -0.028 4.315 4.340 0.006 0.000 0.202 158 Q C 2.265 177.883 176.000 -0.637 0.000 0.970 158 Q CA 0.659 56.232 55.803 -0.383 0.000 0.855 158 Q CB -0.245 28.346 28.738 -0.246 0.000 0.911 158 Q HN 0.164 nan 8.270 nan 0.000 0.438 159 S N 0.640 116.033 115.700 -0.512 0.000 2.368 159 S HA -0.151 4.323 4.470 0.006 0.000 0.225 159 S C 1.893 176.128 174.600 -0.609 0.000 1.030 159 S CA 1.227 59.090 58.200 -0.562 0.000 0.999 159 S CB -0.115 62.813 63.200 -0.454 0.000 0.844 159 S HN 0.326 nan 8.310 nan 0.000 0.459 160 R N 1.403 121.604 120.500 -0.498 0.000 2.073 160 R HA 0.019 4.362 4.340 0.006 0.000 0.229 160 R C 1.749 177.834 176.300 -0.359 0.000 1.120 160 R CA 1.132 56.960 56.100 -0.453 0.000 0.967 160 R CB -0.175 29.971 30.300 -0.255 0.000 0.862 160 R HN 0.289 nan 8.270 nan 0.000 0.436 161 N N 1.048 119.545 118.700 -0.338 0.000 2.205 161 N HA -0.196 4.548 4.740 0.006 0.000 0.186 161 N C 1.646 176.965 175.510 -0.317 0.000 1.015 161 N CA 0.967 53.863 53.050 -0.258 0.000 0.862 161 N CB -0.245 38.105 38.487 -0.229 0.000 0.986 161 N HN 0.198 nan 8.380 nan 0.000 0.429 162 L N 1.131 122.008 121.223 -0.577 0.000 2.023 162 L HA 0.085 4.429 4.340 0.006 0.000 0.205 162 L C 2.122 178.798 176.870 -0.325 0.000 1.073 162 L CA 1.548 56.050 54.840 -0.563 0.000 0.745 162 L CB -1.074 40.445 42.059 -0.900 0.000 0.900 162 L HN 0.102 nan 8.230 nan 0.000 0.435 163 A N -0.943 121.589 122.820 -0.480 0.000 2.019 163 A HA -0.206 4.118 4.320 0.006 0.000 0.219 163 A C 1.921 179.471 177.584 -0.057 0.000 1.164 163 A CA 1.822 53.556 52.037 -0.505 0.000 0.644 163 A CB -0.778 17.490 19.000 -1.221 0.000 0.805 163 A HN 0.568 nan 8.150 nan 0.000 0.449 164 D N -0.484 119.894 120.400 -0.037 0.000 2.183 164 D HA -0.087 4.557 4.640 0.006 0.000 0.203 164 D C 2.155 178.553 176.300 0.163 0.000 0.969 164 D CA 1.706 55.782 54.000 0.126 0.000 0.842 164 D CB -0.178 40.669 40.800 0.078 0.000 0.957 164 D HN 0.469 nan 8.370 nan 0.000 0.484 165 V N -1.544 118.445 119.914 0.126 0.000 2.951 165 V HA 0.048 4.172 4.120 0.006 0.000 0.255 165 V C 2.053 178.290 176.094 0.237 0.000 1.088 165 V CA 0.697 63.133 62.300 0.227 0.000 1.109 165 V CB -0.512 31.429 31.823 0.197 0.000 0.724 165 V HN 0.058 nan 8.190 nan 0.000 0.471 166 L N 0.696 121.994 121.223 0.126 0.000 2.253 166 L HA 0.084 4.428 4.340 0.006 0.000 0.205 166 L C 2.749 179.563 176.870 -0.093 0.000 1.078 166 L CA 1.200 56.027 54.840 -0.020 0.000 0.805 166 L CB -0.571 41.606 42.059 0.196 0.000 0.963 166 L HN 0.347 nan 8.230 nan 0.000 0.459 167 K N 1.459 122.045 120.400 0.310 0.000 2.189 167 K HA -0.259 4.064 4.320 0.006 0.000 0.207 167 K C 2.002 178.755 176.600 0.255 0.000 1.046 167 K CA 2.163 58.721 56.287 0.451 0.000 0.928 167 K CB -1.086 31.724 32.500 0.517 0.000 0.720 167 K HN 0.369 nan 8.250 nan 0.000 0.458 168 F N 1.481 121.550 119.950 0.198 0.000 2.287 168 F HA 0.012 4.543 4.527 0.006 0.000 0.301 168 F C 2.192 178.059 175.800 0.112 0.000 1.069 168 F CA 0.420 58.473 58.000 0.088 0.000 1.372 168 F CB -0.813 38.133 39.000 -0.090 0.000 1.056 168 F HN 0.056 nan 8.300 nan 0.000 0.523 169 A N 0.481 123.051 122.820 -0.417 0.000 2.024 169 A HA -0.111 4.212 4.320 0.006 0.000 0.220 169 A C 1.833 179.350 177.584 -0.112 0.000 1.164 169 A CA 1.465 53.327 52.037 -0.292 0.000 0.643 169 A CB -1.537 17.153 19.000 -0.517 0.000 0.806 169 A HN 0.469 nan 8.150 nan 0.000 0.451 170 F N -0.100 119.833 119.950 -0.028 0.000 2.780 170 F HA 0.064 4.594 4.527 0.006 0.000 0.299 170 F C 0.717 176.554 175.800 0.061 0.000 1.146 170 F CA 0.120 58.111 58.000 -0.016 0.000 1.428 170 F CB 0.103 39.059 39.000 -0.072 0.000 1.115 170 F HN 0.057 nan 8.300 nan 0.000 0.583 171 D N 1.676 122.241 120.400 0.275 0.000 2.541 171 D HA 0.038 4.682 4.640 0.006 0.000 0.231 171 D C 0.379 176.808 176.300 0.215 0.000 1.163 171 D CA 0.371 54.505 54.000 0.224 0.000 1.077 171 D CB -0.179 40.752 40.800 0.217 0.000 1.110 171 D HN 0.208 nan 8.370 nan 0.000 0.499 172 T N -0.856 113.802 114.554 0.173 0.000 2.864 172 T HA 0.519 4.873 4.350 0.006 0.000 0.289 172 T C -1.858 172.889 174.700 0.079 0.000 1.082 172 T CA -1.385 60.798 62.100 0.138 0.000 1.009 172 T CB 1.579 70.479 68.868 0.052 0.000 1.234 172 T HN -0.218 nan 8.240 nan 0.000 0.526 173 P HA -0.011 nan 4.420 nan 0.000 0.217 173 P C 1.520 178.830 177.300 0.016 0.000 1.150 173 P CA 1.237 64.352 63.100 0.024 0.000 0.832 173 P CB 0.066 31.766 31.700 -0.000 0.000 0.787 174 S N -3.267 112.411 115.700 -0.036 0.000 2.502 174 S HA 0.371 4.845 4.470 0.006 0.000 0.215 174 S C 1.696 176.360 174.600 0.108 0.000 1.009 174 S CA 0.583 58.755 58.200 -0.048 0.000 0.908 174 S CB -0.149 62.825 63.200 -0.376 0.000 0.801 174 S HN 0.263 nan 8.310 nan 0.000 0.505 175 G N 0.725 109.576 108.800 0.085 0.000 2.259 175 G HA2 -0.228 3.736 3.960 0.006 0.000 0.217 175 G HA3 -0.228 3.736 3.960 0.006 0.000 0.217 175 G C 0.043 175.037 174.900 0.156 0.000 1.001 175 G CA -0.174 45.034 45.100 0.180 0.000 0.627 175 G HN 0.687 nan 8.290 nan 0.000 0.501 176 V N 4.865 124.772 119.914 -0.011 0.000 2.450 176 V HA 0.334 4.457 4.120 0.006 0.000 0.281 176 V C -0.655 175.306 176.094 -0.221 0.000 1.019 176 V CA -0.367 61.856 62.300 -0.127 0.000 1.062 176 V CB 0.858 32.505 31.823 -0.294 0.000 0.979 176 V HN 0.388 nan 8.190 nan 0.000 0.477 177 P HA 0.162 nan 4.420 nan 0.000 0.275 177 P C -1.210 175.869 177.300 -0.368 0.000 1.266 177 P CA -0.417 62.433 63.100 -0.417 0.000 0.793 177 P CB 0.716 31.820 31.700 -0.994 0.000 1.074 178 Y N 0.110 120.259 120.300 -0.252 0.000 2.341 178 Y HA 0.163 4.717 4.550 0.006 0.000 0.340 178 Y C 1.899 177.694 175.900 -0.175 0.000 0.997 178 Y CA 0.142 58.149 58.100 -0.155 0.000 1.149 178 Y CB 0.495 38.917 38.460 -0.064 0.000 1.171 178 Y HN 0.352 nan 8.280 nan 0.000 0.494 179 N N 2.321 121.013 118.700 -0.014 0.000 2.171 179 N HA -0.139 4.605 4.740 0.006 0.000 0.184 179 N C -0.645 174.898 175.510 0.055 0.000 1.021 179 N CA 0.973 54.015 53.050 -0.013 0.000 0.854 179 N CB 0.022 38.498 38.487 -0.019 0.000 0.994 179 N HN 0.658 nan 8.380 nan 0.000 0.426 180 N N 0.358 119.111 118.700 0.087 0.000 2.439 180 N HA 0.330 5.074 4.740 0.006 0.000 0.249 180 N C -0.781 174.795 175.510 0.110 0.000 1.003 180 N CA -0.383 52.726 53.050 0.098 0.000 0.942 180 N CB 1.191 39.729 38.487 0.086 0.000 1.115 180 N HN 0.299 nan 8.380 nan 0.000 0.505 181 I N -1.751 118.892 120.570 0.121 0.000 3.145 181 I HA 0.596 4.769 4.170 0.006 0.000 0.313 181 I C -0.849 175.395 176.117 0.212 0.000 1.122 181 I CA -1.096 60.307 61.300 0.173 0.000 0.987 181 I CB 2.247 40.367 38.000 0.199 0.000 1.236 181 I HN 0.207 nan 8.210 nan 0.000 0.453 182 N N 3.211 122.070 118.700 0.265 0.000 2.706 182 N HA 0.323 5.066 4.740 0.006 0.000 0.240 182 N C 0.761 176.467 175.510 0.327 0.000 1.039 182 N CA -0.596 52.580 53.050 0.210 0.000 0.888 182 N CB 0.983 39.526 38.487 0.092 0.000 1.128 182 N HN 0.888 nan 8.380 nan 0.000 0.512 183 I N -0.253 120.573 120.570 0.426 0.000 2.623 183 I HA -0.171 4.002 4.170 0.006 0.000 0.261 183 I C 0.950 177.254 176.117 0.312 0.000 1.204 183 I CA 1.083 62.718 61.300 0.558 0.000 1.444 183 I CB -0.267 38.013 38.000 0.465 0.000 1.094 183 I HN 0.143 nan 8.210 nan 0.000 0.451 184 T N 0.792 115.425 114.554 0.131 0.000 2.852 184 T HA -0.043 4.311 4.350 0.006 0.000 0.256 184 T C 1.989 176.547 174.700 -0.237 0.000 1.038 184 T CA 1.642 63.732 62.100 -0.017 0.000 1.141 184 T CB -0.126 68.741 68.868 -0.002 0.000 0.869 184 T HN 0.680 nan 8.240 nan 0.000 0.439 185 S N -0.140 115.438 115.700 -0.204 0.000 2.517 185 S HA 0.092 4.565 4.470 0.006 0.000 0.214 185 S C 0.575 174.951 174.600 -0.373 0.000 0.991 185 S CA 0.250 58.270 58.200 -0.300 0.000 0.906 185 S CB -0.478 62.636 63.200 -0.144 0.000 0.789 185 S HN 0.740 nan 8.310 nan 0.000 0.513 186 H N -0.463 118.401 119.070 -0.343 0.000 3.237 186 H HA -0.123 4.437 4.556 0.006 0.000 0.231 186 H C 0.819 175.937 175.328 -0.350 0.000 1.148 186 H CA -0.130 55.443 56.048 -0.791 0.000 1.155 186 H CB -1.736 27.539 29.762 -0.810 0.000 1.210 186 H HN 0.633 nan 8.280 nan 0.000 0.317 187 G N 0.566 109.330 108.800 -0.059 0.000 2.616 187 G HA2 0.394 4.358 3.960 0.006 0.000 0.268 187 G HA3 0.394 4.358 3.960 0.006 0.000 0.268 187 G C 0.216 175.102 174.900 -0.022 0.000 1.213 187 G CA 0.129 45.197 45.100 -0.053 0.000 0.926 187 G HN 0.454 nan 8.290 nan 0.000 0.523 188 N N -2.138 116.490 118.700 -0.121 0.000 2.697 188 N HA 0.209 4.952 4.740 0.006 0.000 0.272 188 N C 0.467 175.942 175.510 -0.058 0.000 1.381 188 N CA -0.662 52.297 53.050 -0.152 0.000 0.797 188 N CB 1.281 39.396 38.487 -0.621 0.000 1.523 188 N HN 0.303 nan 8.380 nan 0.000 0.518 189 D N -0.834 119.584 120.400 0.030 0.000 2.228 189 D HA -0.104 4.539 4.640 0.006 0.000 0.203 189 D C 0.947 177.290 176.300 0.072 0.000 0.988 189 D CA 2.107 56.150 54.000 0.071 0.000 0.864 189 D CB -0.465 40.402 40.800 0.112 0.000 0.928 189 D HN 0.960 nan 8.370 nan 0.000 0.469 190 G N -0.049 108.813 108.800 0.103 0.000 2.157 190 G HA2 -0.215 3.748 3.960 0.006 0.000 0.248 190 G HA3 -0.215 3.748 3.960 0.006 0.000 0.248 190 G C 0.473 175.457 174.900 0.140 0.000 0.979 190 G CA 0.634 45.799 45.100 0.108 0.000 0.650 190 G HN 0.715 nan 8.290 nan 0.000 0.529 191 A N 0.105 123.025 122.820 0.166 0.000 2.445 191 A HA 0.645 4.969 4.320 0.006 0.000 0.242 191 A C 1.650 179.246 177.584 0.019 0.000 1.075 191 A CA 1.564 53.643 52.037 0.069 0.000 0.777 191 A CB 0.318 19.338 19.000 0.033 0.000 1.013 191 A HN 1.528 nan 8.150 nan 0.000 0.493 192 T N -1.725 112.804 114.554 -0.041 0.000 3.037 192 T HA 0.249 4.603 4.350 0.006 0.000 0.251 192 T C 0.694 175.299 174.700 -0.157 0.000 1.079 192 T CA 0.960 63.010 62.100 -0.084 0.000 1.067 192 T CB -0.494 68.338 68.868 -0.059 0.000 0.948 192 T HN 1.185 nan 8.240 nan 0.000 0.496 193 T N -0.284 114.175 114.554 -0.159 0.000 2.901 193 T HA 0.691 5.044 4.350 0.006 0.000 0.293 193 T C -1.472 173.097 174.700 -0.218 0.000 1.084 193 T CA -0.964 61.014 62.100 -0.204 0.000 1.008 193 T CB 2.047 70.814 68.868 -0.168 0.000 1.170 193 T HN 0.098 nan 8.240 nan 0.000 0.509 194 N N -0.798 117.747 118.700 -0.259 0.000 2.249 194 N HA 0.607 5.350 4.740 0.006 0.000 0.296 194 N C 0.110 175.466 175.510 -0.256 0.000 1.051 194 N CA -0.224 52.677 53.050 -0.250 0.000 0.815 194 N CB 1.948 40.260 38.487 -0.292 0.000 1.487 194 N HN 1.107 nan 8.380 nan 0.000 0.475 195 G N 1.823 110.489 108.800 -0.223 0.000 2.554 195 G HA2 0.059 4.023 3.960 0.006 0.000 0.238 195 G HA3 0.059 4.023 3.960 0.006 0.000 0.238 195 G C 1.185 175.921 174.900 -0.274 0.000 1.259 195 G CA -0.390 44.573 45.100 -0.227 0.000 0.843 195 G HN 0.668 nan 8.290 nan 0.000 0.582 196 L N 1.797 122.866 121.223 -0.257 0.000 1.955 196 L HA -0.187 4.157 4.340 0.006 0.000 0.213 196 L C 3.137 179.835 176.870 -0.288 0.000 1.072 196 L CA 2.247 56.900 54.840 -0.311 0.000 0.755 196 L CB -0.550 41.370 42.059 -0.231 0.000 0.888 196 L HN 0.647 nan 8.230 nan 0.000 0.432 197 A N -0.355 122.319 122.820 -0.243 0.000 1.865 197 A HA -0.230 4.094 4.320 0.006 0.000 0.217 197 A C 2.141 179.478 177.584 -0.412 0.000 1.191 197 A CA 2.475 54.344 52.037 -0.279 0.000 0.623 197 A CB -1.236 17.562 19.000 -0.336 0.000 0.826 197 A HN 0.531 nan 8.150 nan 0.000 0.444 198 V N -2.884 116.706 119.914 -0.540 0.000 2.720 198 V HA -0.149 3.974 4.120 0.006 0.000 0.256 198 V C 1.994 177.970 176.094 -0.196 0.000 1.082 198 V CA 2.585 64.590 62.300 -0.491 0.000 1.101 198 V CB -1.524 30.067 31.823 -0.387 0.000 0.693 198 V HN 0.441 nan 8.190 nan 0.000 0.479 199 T N 1.056 115.486 114.554 -0.207 0.000 2.953 199 T HA 0.197 4.551 4.350 0.006 0.000 0.247 199 T C 1.650 176.320 174.700 -0.050 0.000 1.029 199 T CA 1.130 63.138 62.100 -0.153 0.000 1.144 199 T CB -0.338 68.395 68.868 -0.226 0.000 0.870 199 T HN 0.640 nan 8.240 nan 0.000 0.446 200 G N 1.080 109.856 108.800 -0.040 0.000 3.262 200 G HA2 0.167 4.130 3.960 0.006 0.000 0.228 200 G HA3 0.167 4.130 3.960 0.006 0.000 0.228 200 G C 0.376 175.361 174.900 0.141 0.000 1.197 200 G CA 0.094 45.289 45.100 0.159 0.000 0.819 200 G HN 0.417 nan 8.290 nan 0.000 0.531 201 T N 0.781 115.361 114.554 0.044 0.000 3.483 201 T HA 0.354 4.708 4.350 0.006 0.000 0.258 201 T C 1.055 175.852 174.700 0.161 0.000 1.013 201 T CA -0.280 61.751 62.100 -0.116 0.000 1.078 201 T CB 0.146 68.923 68.868 -0.151 0.000 1.111 201 T HN 0.155 nan 8.240 nan 0.000 0.538 202 L N -0.332 121.050 121.223 0.266 0.000 2.806 202 L HA 0.150 4.494 4.340 0.006 0.000 0.242 202 L C 2.532 179.629 176.870 0.378 0.000 1.068 202 L CA -0.039 54.988 54.840 0.312 0.000 0.923 202 L CB -0.378 41.723 42.059 0.070 0.000 1.364 202 L HN 0.253 nan 8.230 nan 0.000 0.511 203 V N -1.069 119.030 119.914 0.308 0.000 2.317 203 V HA -0.338 3.785 4.120 0.006 0.000 0.251 203 V C 2.238 178.387 176.094 0.092 0.000 1.065 203 V CA 1.916 64.350 62.300 0.223 0.000 1.049 203 V CB -0.812 31.140 31.823 0.215 0.000 0.651 203 V HN 0.408 nan 8.190 nan 0.000 0.450 204 L N 0.899 122.154 121.223 0.054 0.000 1.943 204 L HA -0.202 4.142 4.340 0.006 0.000 0.215 204 L C 3.219 179.977 176.870 -0.185 0.000 1.074 204 L CA 2.706 57.382 54.840 -0.274 0.000 0.759 204 L CB -0.524 41.213 42.059 -0.537 0.000 0.888 204 L HN 0.587 nan 8.230 nan 0.000 0.433 205 E N -1.038 119.188 120.200 0.043 0.000 2.208 205 E HA -0.244 4.109 4.350 0.006 0.000 0.193 205 E C 1.930 178.514 176.600 -0.028 0.000 0.988 205 E CA 1.173 57.574 56.400 0.000 0.000 0.828 205 E CB -0.670 29.066 29.700 0.060 0.000 0.763 205 E HN 0.604 nan 8.360 nan 0.000 0.478 206 W N 2.185 123.467 121.300 -0.029 0.000 2.409 206 W HA 0.018 4.682 4.660 0.006 0.000 0.299 206 W C 2.471 178.986 176.519 -0.006 0.000 1.203 206 W CA 1.717 59.052 57.345 -0.016 0.000 1.298 206 W CB -0.605 28.880 29.460 0.041 0.000 1.127 206 W HN 0.004 nan 8.180 nan 0.000 0.528 207 T N -0.073 114.581 114.554 0.167 0.000 2.867 207 T HA -0.195 4.159 4.350 0.006 0.000 0.268 207 T C 1.770 176.495 174.700 0.041 0.000 1.057 207 T CA 1.509 63.676 62.100 0.110 0.000 1.136 207 T CB -0.191 68.717 68.868 0.066 0.000 0.874 207 T HN -0.096 nan 8.240 nan 0.000 0.466 208 R N 1.078 121.518 120.500 -0.100 0.000 2.096 208 R HA 0.038 4.382 4.340 0.006 0.000 0.235 208 R C 2.099 178.385 176.300 -0.023 0.000 1.127 208 R CA 1.032 57.090 56.100 -0.072 0.000 0.968 208 R CB -1.005 29.195 30.300 -0.167 0.000 0.861 208 R HN 0.314 nan 8.270 nan 0.000 0.440 209 L N -0.007 121.158 121.223 -0.096 0.000 2.093 209 L HA -0.011 4.333 4.340 0.006 0.000 0.208 209 L C 1.857 178.743 176.870 0.027 0.000 1.085 209 L CA 1.875 56.621 54.840 -0.157 0.000 0.755 209 L CB -0.686 41.103 42.059 -0.450 0.000 0.904 209 L HN 0.151 nan 8.230 nan 0.000 0.435 210 S N -0.430 115.356 115.700 0.143 0.000 2.402 210 S HA -0.147 4.327 4.470 0.006 0.000 0.229 210 S C 1.457 176.121 174.600 0.107 0.000 1.021 210 S CA 1.238 59.546 58.200 0.180 0.000 0.974 210 S CB -0.377 62.926 63.200 0.171 0.000 0.800 210 S HN 0.524 nan 8.310 nan 0.000 0.484 211 D N 1.166 121.630 120.400 0.107 0.000 2.224 211 D HA 0.074 4.718 4.640 0.006 0.000 0.205 211 D C 1.526 177.868 176.300 0.069 0.000 0.965 211 D CA 0.651 54.713 54.000 0.104 0.000 0.852 211 D CB -0.072 40.833 40.800 0.175 0.000 0.947 211 D HN 0.320 nan 8.370 nan 0.000 0.494 212 L N -0.056 121.197 121.223 0.050 0.000 2.529 212 L HA 0.078 4.422 4.340 0.006 0.000 0.223 212 L C 2.012 178.882 176.870 0.000 0.000 1.113 212 L CA 0.838 55.694 54.840 0.028 0.000 0.861 212 L CB 0.028 42.085 42.059 -0.004 0.000 1.012 212 L HN 0.101 nan 8.230 nan 0.000 0.461 213 T N -5.313 109.250 114.554 0.015 0.000 3.018 213 T HA 0.274 4.628 4.350 0.006 0.000 0.246 213 T C 1.552 176.266 174.700 0.024 0.000 1.026 213 T CA 0.700 62.812 62.100 0.019 0.000 1.081 213 T CB 0.896 69.809 68.868 0.074 0.000 0.970 213 T HN 0.288 nan 8.240 nan 0.000 0.475 214 G N 1.471 110.290 108.800 0.032 0.000 2.234 214 G HA2 -0.206 3.758 3.960 0.006 0.000 0.235 214 G HA3 -0.206 3.758 3.960 0.006 0.000 0.235 214 G C -0.125 174.775 174.900 -0.000 0.000 0.997 214 G CA 0.073 45.182 45.100 0.015 0.000 0.623 214 G HN 0.710 nan 8.290 nan 0.000 0.514 215 D N 1.520 121.916 120.400 -0.006 0.000 2.359 215 D HA 0.358 5.002 4.640 0.006 0.000 0.250 215 D C 1.442 177.681 176.300 -0.102 0.000 1.264 215 D CA -0.127 53.821 54.000 -0.087 0.000 0.911 215 D CB 0.263 40.964 40.800 -0.166 0.000 1.056 215 D HN 0.528 nan 8.370 nan 0.000 0.499 216 E N 2.399 122.553 120.200 -0.077 0.000 2.472 216 E HA -0.170 4.183 4.350 0.006 0.000 0.200 216 E C 1.342 177.891 176.600 -0.085 0.000 1.046 216 E CA 0.189 56.562 56.400 -0.044 0.000 0.871 216 E CB 0.320 30.005 29.700 -0.026 0.000 0.806 216 E HN 0.664 nan 8.360 nan 0.000 0.533 217 E N 0.503 120.573 120.200 -0.217 0.000 2.049 217 E HA -0.249 4.105 4.350 0.006 0.000 0.198 217 E C 1.365 177.867 176.600 -0.164 0.000 1.007 217 E CA 1.382 57.626 56.400 -0.260 0.000 0.809 217 E CB -0.080 29.358 29.700 -0.437 0.000 0.749 217 E HN 0.308 nan 8.360 nan 0.000 0.450 218 Y N 0.329 120.667 120.300 0.064 0.000 2.165 218 Y HA -0.164 4.390 4.550 0.006 0.000 0.286 218 Y C 2.408 178.413 175.900 0.175 0.000 1.155 218 Y CA 1.039 59.250 58.100 0.185 0.000 1.164 218 Y CB -1.093 37.411 38.460 0.074 0.000 0.978 218 Y HN 0.188 nan 8.280 nan 0.000 0.513 219 A N 0.351 123.313 122.820 0.236 0.000 1.873 219 A HA -0.187 4.137 4.320 0.006 0.000 0.215 219 A C 2.218 179.859 177.584 0.095 0.000 1.186 219 A CA 1.744 53.889 52.037 0.179 0.000 0.616 219 A CB -0.555 18.540 19.000 0.157 0.000 0.823 219 A HN 0.421 nan 8.150 nan 0.000 0.442 220 K N -0.276 120.146 120.400 0.036 0.000 2.057 220 K HA -0.062 4.261 4.320 0.006 0.000 0.207 220 K C 1.882 178.440 176.600 -0.070 0.000 1.049 220 K CA 1.323 57.609 56.287 -0.002 0.000 0.931 220 K CB -0.434 32.055 32.500 -0.018 0.000 0.714 220 K HN 0.457 nan 8.250 nan 0.000 0.440 221 L N 1.021 122.136 121.223 -0.181 0.000 1.970 221 L HA -0.262 4.082 4.340 0.006 0.000 0.212 221 L C 2.770 179.292 176.870 -0.580 0.000 1.071 221 L CA 1.848 56.397 54.840 -0.487 0.000 0.751 221 L CB -0.864 40.683 42.059 -0.854 0.000 0.889 221 L HN 0.295 nan 8.230 nan 0.000 0.432 222 S N -0.623 114.759 115.700 -0.530 0.000 2.356 222 S HA -0.263 4.211 4.470 0.006 0.000 0.223 222 S C 1.864 176.487 174.600 0.038 0.000 1.032 222 S CA 1.194 59.265 58.200 -0.214 0.000 1.005 222 S CB -0.648 62.517 63.200 -0.058 0.000 0.867 222 S HN 0.457 nan 8.310 nan 0.000 0.449 223 Q N 0.970 120.819 119.800 0.081 0.000 2.170 223 Q HA -0.093 4.250 4.340 0.006 0.000 0.203 223 Q C 2.199 178.266 176.000 0.112 0.000 0.976 223 Q CA 1.481 57.386 55.803 0.170 0.000 0.858 223 Q CB -0.266 28.600 28.738 0.213 0.000 0.907 223 Q HN 0.537 nan 8.270 nan 0.000 0.433 224 K N 1.346 121.779 120.400 0.054 0.000 2.032 224 K HA -0.143 4.181 4.320 0.006 0.000 0.209 224 K C 1.863 178.517 176.600 0.090 0.000 1.048 224 K CA 1.599 57.908 56.287 0.037 0.000 0.927 224 K CB -0.508 32.019 32.500 0.045 0.000 0.712 224 K HN 0.165 nan 8.250 nan 0.000 0.441 225 A N 0.404 123.327 122.820 0.171 0.000 1.902 225 A HA -0.160 4.164 4.320 0.006 0.000 0.217 225 A C 2.150 179.855 177.584 0.201 0.000 1.181 225 A CA 1.960 54.146 52.037 0.248 0.000 0.623 225 A CB -0.723 18.424 19.000 0.245 0.000 0.818 225 A HN 0.531 nan 8.150 nan 0.000 0.443 226 E N 0.833 121.124 120.200 0.152 0.000 2.110 226 E HA -0.166 4.187 4.350 0.006 0.000 0.193 226 E C 2.136 178.781 176.600 0.076 0.000 0.988 226 E CA 1.736 58.220 56.400 0.141 0.000 0.804 226 E CB -0.329 29.498 29.700 0.211 0.000 0.745 226 E HN 0.693 nan 8.360 nan 0.000 0.458 227 S N -0.634 115.070 115.700 0.006 0.000 2.380 227 S HA -0.276 4.197 4.470 0.006 0.000 0.229 227 S C 1.914 176.435 174.600 -0.131 0.000 1.043 227 S CA 1.486 59.622 58.200 -0.107 0.000 1.038 227 S CB -0.988 62.072 63.200 -0.234 0.000 0.872 227 S HN 0.424 nan 8.310 nan 0.000 0.456 228 Y N 2.050 122.367 120.300 0.030 0.000 2.274 228 Y HA 0.110 4.663 4.550 0.006 0.000 0.290 228 Y C 2.316 178.281 175.900 0.108 0.000 1.145 228 Y CA 0.788 58.909 58.100 0.035 0.000 1.203 228 Y CB -0.562 37.869 38.460 -0.048 0.000 0.984 228 Y HN 0.235 nan 8.280 nan 0.000 0.533 229 L N -0.959 120.376 121.223 0.187 0.000 2.156 229 L HA -0.156 4.188 4.340 0.006 0.000 0.208 229 L C 1.963 178.947 176.870 0.190 0.000 1.095 229 L CA 0.855 55.794 54.840 0.166 0.000 0.770 229 L CB -0.517 41.492 42.059 -0.083 0.000 0.914 229 L HN 0.257 nan 8.230 nan 0.000 0.439 230 L N -0.556 120.734 121.223 0.112 0.000 2.240 230 L HA -0.070 4.274 4.340 0.006 0.000 0.211 230 L C 0.892 177.795 176.870 0.056 0.000 1.106 230 L CA 1.032 55.904 54.840 0.053 0.000 0.793 230 L CB -0.139 41.892 42.059 -0.047 0.000 0.927 230 L HN 0.128 nan 8.230 nan 0.000 0.446 231 K N 1.350 121.793 120.400 0.071 0.000 2.606 231 K HA 0.267 4.590 4.320 0.006 0.000 0.196 231 K C -2.374 174.291 176.600 0.108 0.000 1.048 231 K CA -1.693 54.632 56.287 0.062 0.000 1.017 231 K CB 1.033 33.556 32.500 0.038 0.000 1.413 231 K HN -0.094 nan 8.250 nan 0.000 0.568 232 P HA -0.049 nan 4.420 nan 0.000 0.262 232 P C -0.895 176.410 177.300 0.008 0.000 1.199 232 P CA 0.286 63.365 63.100 -0.036 0.000 0.763 232 P CB 0.768 32.218 31.700 -0.417 0.000 0.790 233 Q N 4.430 124.317 119.800 0.146 0.000 2.331 233 Q HA 0.397 4.740 4.340 0.006 0.000 0.272 233 Q C -2.408 173.683 176.000 0.152 0.000 1.062 233 Q CA -2.225 53.642 55.803 0.108 0.000 0.806 233 Q CB 3.054 31.863 28.738 0.118 0.000 1.312 233 Q HN 0.395 nan 8.270 nan 0.000 0.431 234 P HA -0.054 nan 4.420 nan 0.000 0.273 234 P C 0.415 177.700 177.300 -0.024 0.000 1.250 234 P CA 0.003 63.115 63.100 0.021 0.000 0.793 234 P CB 0.851 32.558 31.700 0.010 0.000 1.011 235 S N -0.388 115.293 115.700 -0.031 0.000 2.442 235 S HA -0.144 4.329 4.470 0.006 0.000 0.236 235 S C 1.838 176.390 174.600 -0.080 0.000 1.007 235 S CA 1.403 59.570 58.200 -0.056 0.000 0.965 235 S CB -1.539 61.638 63.200 -0.039 0.000 0.773 235 S HN 0.611 nan 8.310 nan 0.000 0.504 236 S N 1.290 116.950 115.700 -0.067 0.000 2.474 236 S HA 0.048 4.522 4.470 0.006 0.000 0.235 236 S C 1.638 176.180 174.600 -0.096 0.000 0.997 236 S CA 0.813 58.967 58.200 -0.076 0.000 0.949 236 S CB -0.729 62.439 63.200 -0.053 0.000 0.766 236 S HN 0.453 nan 8.310 nan 0.000 0.517 237 S N 1.141 116.771 115.700 -0.117 0.000 2.607 237 S HA 0.135 4.609 4.470 0.006 0.000 0.224 237 S C 0.561 175.007 174.600 -0.257 0.000 0.969 237 S CA 0.097 58.192 58.200 -0.175 0.000 0.927 237 S CB -0.177 62.894 63.200 -0.215 0.000 0.772 237 S HN 0.690 nan 8.310 nan 0.000 0.533 238 E N 1.240 121.323 120.200 -0.196 0.000 3.167 238 E HA 0.213 4.566 4.350 0.006 0.000 0.212 238 E C -2.221 174.292 176.600 -0.146 0.000 1.143 238 E CA -2.182 54.124 56.400 -0.156 0.000 1.002 238 E CB 0.621 30.234 29.700 -0.145 0.000 1.315 238 E HN 0.036 nan 8.360 nan 0.000 0.422 239 P HA -0.125 nan 4.420 nan 0.000 0.217 239 P C -0.618 176.110 177.300 -0.954 0.000 1.148 239 P CA 1.373 64.213 63.100 -0.433 0.000 0.834 239 P CB 0.104 31.738 31.700 -0.111 0.000 0.783 240 F N -4.546 115.357 119.950 -0.078 0.000 2.662 240 F HA 0.411 4.942 4.527 0.006 0.000 0.312 240 F C -2.550 173.236 175.800 -0.023 0.000 1.113 240 F CA -3.081 54.861 58.000 -0.098 0.000 0.951 240 F CB 0.427 39.328 39.000 -0.164 0.000 1.344 240 F HN -0.484 nan 8.300 nan 0.000 0.462 241 P HA 0.213 nan 4.420 nan 0.000 0.263 241 P C 0.642 178.027 177.300 0.141 0.000 1.195 241 P CA 1.446 64.620 63.100 0.123 0.000 0.762 241 P CB 0.468 32.234 31.700 0.109 0.000 0.799 242 G N 2.592 111.466 108.800 0.123 0.000 2.299 242 G HA2 -0.240 3.723 3.960 0.006 0.000 0.237 242 G HA3 -0.240 3.723 3.960 0.006 0.000 0.237 242 G C -0.244 174.819 174.900 0.271 0.000 1.027 242 G CA -0.417 44.780 45.100 0.161 0.000 0.619 242 G HN 0.454 nan 8.290 nan 0.000 0.513 243 L N 2.358 123.740 121.223 0.264 0.000 2.268 243 L HA 0.622 4.966 4.340 0.006 0.000 0.289 243 L C 1.062 178.045 176.870 0.189 0.000 1.064 243 L CA -0.635 54.404 54.840 0.331 0.000 0.824 243 L CB 0.808 43.072 42.059 0.341 0.000 1.202 243 L HN 0.569 nan 8.230 nan 0.000 0.433 244 V N 0.579 120.577 119.914 0.140 0.000 3.406 244 V HA 0.973 5.096 4.120 0.006 0.000 0.305 244 V C 0.790 176.849 176.094 -0.057 0.000 1.136 244 V CA -0.543 61.646 62.300 -0.185 0.000 1.011 244 V CB 0.782 32.299 31.823 -0.509 0.000 1.221 244 V HN 0.637 nan 8.190 nan 0.000 0.454 245 G N -0.069 108.630 108.800 -0.168 0.000 2.611 245 G HA2 0.397 4.360 3.960 0.006 0.000 0.273 245 G HA3 0.397 4.360 3.960 0.006 0.000 0.273 245 G C 0.561 175.628 174.900 0.277 0.000 1.305 245 G CA 0.163 45.378 45.100 0.191 0.000 1.010 245 G HN 0.961 nan 8.290 nan 0.000 0.509 246 S N -1.005 114.790 115.700 0.158 0.000 2.511 246 S HA 0.233 4.707 4.470 0.006 0.000 0.214 246 S C 0.755 175.321 174.600 -0.056 0.000 0.997 246 S CA 0.312 58.541 58.200 0.047 0.000 0.908 246 S CB 0.187 63.406 63.200 0.031 0.000 0.803 246 S HN 0.905 nan 8.310 nan 0.000 0.504 247 S N 0.802 116.458 115.700 -0.074 0.000 2.549 247 S HA 0.801 5.275 4.470 0.006 0.000 0.280 247 S C -1.226 173.148 174.600 -0.377 0.000 1.109 247 S CA -0.834 57.244 58.200 -0.203 0.000 0.905 247 S CB 1.442 64.560 63.200 -0.136 0.000 1.081 247 S HN 0.012 nan 8.310 nan 0.000 0.477 248 I N 1.965 122.260 120.570 -0.459 0.000 2.498 248 I HA 0.359 4.533 4.170 0.006 0.000 0.290 248 I C -0.081 175.796 176.117 -0.400 0.000 1.032 248 I CA -0.611 60.343 61.300 -0.577 0.000 1.073 248 I CB 1.654 39.231 38.000 -0.705 0.000 1.251 248 I HN 0.736 nan 8.210 nan 0.000 0.426 249 N N 5.636 124.129 118.700 -0.345 0.000 2.468 249 N HA 0.182 4.925 4.740 0.006 0.000 0.265 249 N C 1.017 176.327 175.510 -0.334 0.000 1.199 249 N CA -0.156 52.727 53.050 -0.279 0.000 0.928 249 N CB 1.042 39.403 38.487 -0.211 0.000 1.059 249 N HN 0.576 nan 8.380 nan 0.000 0.467 250 I N 1.500 121.874 120.570 -0.326 0.000 2.916 250 I HA -0.188 3.985 4.170 0.006 0.000 0.267 250 I C 1.363 177.304 176.117 -0.294 0.000 1.263 250 I CA 0.982 62.052 61.300 -0.383 0.000 1.471 250 I CB -0.298 37.373 38.000 -0.548 0.000 1.089 250 I HN 0.606 nan 8.210 nan 0.000 0.468 251 N N -0.087 118.477 118.700 -0.228 0.000 2.508 251 N HA -0.064 4.679 4.740 0.006 0.000 0.186 251 N C 1.138 176.542 175.510 -0.176 0.000 1.034 251 N CA 0.374 53.330 53.050 -0.157 0.000 0.885 251 N CB 0.397 38.825 38.487 -0.098 0.000 1.135 251 N HN 0.213 nan 8.380 nan 0.000 0.435 252 D N -0.175 120.106 120.400 -0.200 0.000 2.121 252 D HA 0.025 4.668 4.640 0.006 0.000 0.209 252 D C 1.297 177.374 176.300 -0.371 0.000 0.981 252 D CA 1.656 55.541 54.000 -0.192 0.000 0.875 252 D CB -0.009 40.709 40.800 -0.136 0.000 1.016 252 D HN 0.400 nan 8.370 nan 0.000 0.452 253 G N 0.480 108.984 108.800 -0.494 0.000 2.198 253 G HA2 -0.162 3.801 3.960 0.006 0.000 0.156 253 G HA3 -0.162 3.801 3.960 0.006 0.000 0.156 253 G C 0.087 174.751 174.900 -0.393 0.000 1.012 253 G CA -0.344 44.210 45.100 -0.910 0.000 0.692 253 G HN 0.269 nan 8.290 nan 0.000 0.492 254 Q N -0.733 118.934 119.800 -0.222 0.000 2.199 254 Q HA 0.695 5.038 4.340 0.006 0.000 0.232 254 Q C -0.563 175.368 176.000 -0.115 0.000 0.969 254 Q CA -0.701 55.088 55.803 -0.023 0.000 0.925 254 Q CB 0.951 29.696 28.738 0.011 0.000 1.198 254 Q HN 0.159 nan 8.270 nan 0.000 0.494 255 F N 0.160 120.056 119.950 -0.090 0.000 2.411 255 F HA 0.273 4.804 4.527 0.006 0.000 0.350 255 F C 0.798 176.546 175.800 -0.087 0.000 1.114 255 F CA -0.452 57.489 58.000 -0.099 0.000 1.135 255 F CB 1.057 40.006 39.000 -0.086 0.000 1.120 255 F HN 0.692 nan 8.300 nan 0.000 0.495 256 A N 2.039 124.859 122.820 -0.001 0.000 2.168 256 A HA 0.038 4.362 4.320 0.006 0.000 0.215 256 A C 0.526 178.116 177.584 0.011 0.000 1.152 256 A CA 1.144 53.169 52.037 -0.019 0.000 0.716 256 A CB -0.703 18.255 19.000 -0.070 0.000 0.794 256 A HN 0.776 nan 8.150 nan 0.000 0.465 257 D N -2.955 117.479 120.400 0.056 0.000 2.677 257 D HA 0.236 4.880 4.640 0.006 0.000 0.298 257 D C -0.438 175.889 176.300 0.045 0.000 1.250 257 D CA 0.334 54.352 54.000 0.030 0.000 0.888 257 D CB 0.514 41.317 40.800 0.005 0.000 1.397 257 D HN 0.119 nan 8.370 nan 0.000 0.461 258 S N -0.990 114.707 115.700 -0.004 0.000 2.711 258 S HA 0.206 4.680 4.470 0.006 0.000 0.247 258 S C 0.343 174.930 174.600 -0.021 0.000 1.079 258 S CA -0.756 57.431 58.200 -0.022 0.000 1.050 258 S CB -0.033 63.131 63.200 -0.060 0.000 0.885 258 S HN 0.489 nan 8.310 nan 0.000 0.498 259 R N 1.211 121.712 120.500 0.002 0.000 2.265 259 R HA 0.600 4.944 4.340 0.006 0.000 0.314 259 R C -1.266 175.086 176.300 0.088 0.000 1.053 259 R CA -0.221 55.883 56.100 0.007 0.000 0.931 259 R CB 1.167 31.465 30.300 -0.003 0.000 1.024 259 R HN 0.289 nan 8.270 nan 0.000 0.457 260 V N 4.297 124.296 119.914 0.141 0.000 2.680 260 V HA 0.741 4.864 4.120 0.006 0.000 0.309 260 V C -1.204 175.034 176.094 0.241 0.000 1.052 260 V CA 0.085 62.519 62.300 0.223 0.000 0.908 260 V CB 2.078 34.078 31.823 0.296 0.000 1.001 260 V HN 1.092 nan 8.190 nan 0.000 0.431 261 S N 4.357 120.219 115.700 0.270 0.000 2.645 261 S HA 0.361 4.835 4.470 0.006 0.000 0.268 261 S C -1.292 173.530 174.600 0.369 0.000 1.110 261 S CA -0.571 57.828 58.200 0.331 0.000 0.823 261 S CB 0.685 64.026 63.200 0.235 0.000 1.091 261 S HN 0.684 nan 8.310 nan 0.000 0.466 262 W N 1.685 123.064 121.300 0.132 0.000 3.123 262 W HA 0.443 5.107 4.660 0.006 0.000 0.383 262 W C 0.500 177.210 176.519 0.319 0.000 1.102 262 W CA -0.673 56.818 57.345 0.245 0.000 1.865 262 W CB -0.380 29.192 29.460 0.185 0.000 1.111 262 W HN 0.542 nan 8.180 nan 0.000 0.621 263 N N 0.228 119.150 118.700 0.370 0.000 2.327 263 N HA 0.201 4.945 4.740 0.006 0.000 0.257 263 N C 0.801 176.419 175.510 0.181 0.000 1.281 263 N CA 0.271 53.465 53.050 0.241 0.000 0.942 263 N CB -0.102 38.461 38.487 0.126 0.000 1.199 263 N HN -0.029 nan 8.380 nan 0.000 0.532 264 G N -2.079 106.791 108.800 0.116 0.000 2.391 264 G HA2 0.322 4.286 3.960 0.006 0.000 0.234 264 G HA3 0.322 4.286 3.960 0.006 0.000 0.234 264 G C 1.013 175.927 174.900 0.023 0.000 1.284 264 G CA 0.382 45.519 45.100 0.061 0.000 0.873 264 G HN 0.804 nan 8.290 nan 0.000 0.549 265 G N 1.612 110.387 108.800 -0.041 0.000 2.258 265 G HA2 -0.249 3.715 3.960 0.006 0.000 0.233 265 G HA3 -0.249 3.715 3.960 0.006 0.000 0.233 265 G C 0.701 175.555 174.900 -0.077 0.000 1.006 265 G CA 0.946 45.994 45.100 -0.087 0.000 0.620 265 G HN 0.661 nan 8.290 nan 0.000 0.511 266 D N 0.323 120.731 120.400 0.015 0.000 2.680 266 D HA 0.157 4.800 4.640 0.006 0.000 0.295 266 D C 1.955 178.344 176.300 0.148 0.000 1.097 266 D CA 0.861 54.918 54.000 0.094 0.000 0.952 266 D CB -0.340 40.587 40.800 0.212 0.000 1.491 266 D HN 0.345 nan 8.370 nan 0.000 0.486 267 D N 1.236 121.734 120.400 0.163 0.000 3.146 267 D HA -0.333 4.311 4.640 0.006 0.000 0.362 267 D C 1.753 177.959 176.300 -0.156 0.000 1.082 267 D CA 2.353 56.404 54.000 0.085 0.000 1.135 267 D CB -1.146 39.582 40.800 -0.121 0.000 1.068 267 D HN 0.122 nan 8.370 nan 0.000 0.500 268 S N -1.118 114.416 115.700 -0.277 0.000 2.441 268 S HA -0.185 4.289 4.470 0.006 0.000 0.242 268 S C 1.498 176.016 174.600 -0.137 0.000 1.018 268 S CA 1.284 59.325 58.200 -0.266 0.000 0.988 268 S CB -0.801 62.273 63.200 -0.210 0.000 0.778 268 S HN 0.405 nan 8.310 nan 0.000 0.498 269 F N 1.371 121.199 119.950 -0.204 0.000 2.051 269 F HA -0.115 4.415 4.527 0.006 0.000 0.296 269 F C 1.700 177.391 175.800 -0.182 0.000 1.122 269 F CA 1.595 59.448 58.000 -0.246 0.000 1.201 269 F CB -1.128 37.629 39.000 -0.406 0.000 0.978 269 F HN 0.280 nan 8.300 nan 0.000 0.472 270 Y N 0.729 120.799 120.300 -0.383 0.000 2.207 270 Y HA -0.204 4.350 4.550 0.006 0.000 0.287 270 Y C 2.689 178.585 175.900 -0.008 0.000 1.156 270 Y CA 1.737 59.584 58.100 -0.423 0.000 1.182 270 Y CB -0.976 37.049 38.460 -0.725 0.000 0.979 270 Y HN 0.278 nan 8.280 nan 0.000 0.521 271 E N -0.362 120.003 120.200 0.275 0.000 2.038 271 E HA -0.252 4.102 4.350 0.006 0.000 0.195 271 E C 1.561 178.344 176.600 0.304 0.000 1.000 271 E CA 1.494 58.123 56.400 0.382 0.000 0.803 271 E CB -0.326 29.564 29.700 0.316 0.000 0.750 271 E HN 0.479 nan 8.360 nan 0.000 0.448 272 Y N 0.077 120.375 120.300 -0.002 0.000 2.574 272 Y HA -0.095 4.458 4.550 0.006 0.000 0.294 272 Y C 1.963 177.848 175.900 -0.025 0.000 1.142 272 Y CA 0.262 58.358 58.100 -0.007 0.000 1.314 272 Y CB -0.240 38.237 38.460 0.029 0.000 0.991 272 Y HN 0.152 nan 8.280 nan 0.000 0.555 273 L N -0.655 120.591 121.223 0.039 0.000 1.994 273 L HA -0.190 4.153 4.340 0.006 0.000 0.208 273 L C 2.277 179.175 176.870 0.046 0.000 1.071 273 L CA 1.489 56.352 54.840 0.038 0.000 0.745 273 L CB -0.877 41.151 42.059 -0.052 0.000 0.892 273 L HN 0.188 nan 8.230 nan 0.000 0.431 274 I N -1.188 119.222 120.570 -0.268 0.000 2.500 274 I HA -0.171 4.003 4.170 0.006 0.000 0.252 274 I C 2.268 178.279 176.117 -0.175 0.000 1.142 274 I CA 1.313 62.317 61.300 -0.492 0.000 1.451 274 I CB -0.365 36.766 38.000 -1.448 0.000 1.093 274 I HN 0.144 nan 8.210 nan 0.000 0.430 275 K N -0.419 119.904 120.400 -0.128 0.000 2.209 275 K HA -0.107 4.216 4.320 0.006 0.000 0.204 275 K C 1.913 178.458 176.600 -0.093 0.000 1.048 275 K CA 1.142 57.382 56.287 -0.078 0.000 0.940 275 K CB -0.160 32.278 32.500 -0.103 0.000 0.729 275 K HN 0.286 nan 8.250 nan 0.000 0.451 276 M N -0.479 119.043 119.600 -0.129 0.000 2.254 276 M HA -0.130 4.354 4.480 0.006 0.000 0.265 276 M C 1.952 178.212 176.300 -0.067 0.000 1.066 276 M CA 1.305 56.417 55.300 -0.313 0.000 1.123 276 M CB -0.724 31.500 32.600 -0.627 0.000 1.388 276 M HN 0.119 nan 8.290 nan 0.000 0.425 277 Y N 0.823 121.106 120.300 -0.028 0.000 2.224 277 Y HA -0.145 4.409 4.550 0.006 0.000 0.289 277 Y C 2.149 178.086 175.900 0.061 0.000 1.146 277 Y CA 1.315 59.460 58.100 0.074 0.000 1.182 277 Y CB -0.343 38.145 38.460 0.047 0.000 0.983 277 Y HN -0.056 nan 8.280 nan 0.000 0.524 278 V N -0.338 119.575 119.914 -0.002 0.000 2.809 278 V HA -0.248 3.875 4.120 0.006 0.000 0.256 278 V C 1.912 177.983 176.094 -0.039 0.000 1.080 278 V CA 1.802 64.068 62.300 -0.056 0.000 1.102 278 V CB -1.032 30.815 31.823 0.040 0.000 0.705 278 V HN 0.544 nan 8.190 nan 0.000 0.475 279 Y N 0.902 121.134 120.300 -0.113 0.000 2.184 279 Y HA -0.031 4.522 4.550 0.006 0.000 0.290 279 Y C 1.165 177.040 175.900 -0.042 0.000 1.129 279 Y CA 1.677 59.719 58.100 -0.096 0.000 1.144 279 Y CB 0.485 38.855 38.460 -0.151 0.000 0.995 279 Y HN 0.295 nan 8.280 nan 0.000 0.513 280 D N -0.453 119.954 120.400 0.013 0.000 2.351 280 D HA 0.131 4.774 4.640 0.006 0.000 0.235 280 D C -2.374 173.902 176.300 -0.040 0.000 1.331 280 D CA -1.438 52.524 54.000 -0.064 0.000 0.959 280 D CB 1.382 42.200 40.800 0.031 0.000 1.432 280 D HN 0.029 nan 8.370 nan 0.000 0.544 281 P HA -0.182 nan 4.420 nan 0.000 0.220 281 P C 1.260 178.503 177.300 -0.096 0.000 1.144 281 P CA 0.774 63.616 63.100 -0.429 0.000 0.800 281 P CB 0.757 32.109 31.700 -0.580 0.000 0.772 282 K N 0.559 120.892 120.400 -0.111 0.000 1.980 282 K HA -0.073 4.251 4.320 0.006 0.000 0.208 282 K C 2.445 178.955 176.600 -0.149 0.000 1.043 282 K CA 0.916 57.148 56.287 -0.091 0.000 0.938 282 K CB -0.182 32.251 32.500 -0.111 0.000 0.724 282 K HN -0.114 nan 8.250 nan 0.000 0.438 283 R N -0.594 119.709 120.500 -0.328 0.000 2.127 283 R HA -0.102 4.241 4.340 0.006 0.000 0.238 283 R C 0.812 176.615 176.300 -0.829 0.000 1.134 283 R CA 1.332 57.024 56.100 -0.680 0.000 0.975 283 R CB -0.082 29.541 30.300 -1.128 0.000 0.865 283 R HN 0.211 nan 8.270 nan 0.000 0.447 284 F N 0.016 119.945 119.950 -0.035 0.000 2.928 284 F HA 0.232 4.763 4.527 0.006 0.000 0.337 284 F C 1.459 177.400 175.800 0.235 0.000 1.259 284 F CA -0.477 57.492 58.000 -0.051 0.000 1.267 284 F CB 0.403 39.147 39.000 -0.426 0.000 0.986 284 F HN -0.143 nan 8.300 nan 0.000 0.507 285 E N 0.550 120.942 120.200 0.320 0.000 2.153 285 E HA -0.136 4.218 4.350 0.006 0.000 0.194 285 E C 1.631 178.405 176.600 0.291 0.000 0.988 285 E CA 1.546 58.158 56.400 0.353 0.000 0.811 285 E CB 0.150 29.985 29.700 0.225 0.000 0.746 285 E HN 0.345 nan 8.360 nan 0.000 0.466 286 T N 0.378 115.125 114.554 0.321 0.000 2.788 286 T HA -0.155 4.199 4.350 0.006 0.000 0.268 286 T C 1.569 176.484 174.700 0.359 0.000 1.044 286 T CA 1.185 63.467 62.100 0.303 0.000 1.139 286 T CB -0.406 68.644 68.868 0.302 0.000 0.867 286 T HN 0.207 nan 8.240 nan 0.000 0.454 287 Y N 2.279 122.712 120.300 0.221 0.000 2.128 287 Y HA -0.152 4.402 4.550 0.006 0.000 0.284 287 Y C 2.458 178.446 175.900 0.147 0.000 1.154 287 Y CA 0.994 59.207 58.100 0.188 0.000 1.149 287 Y CB -0.637 37.952 38.460 0.215 0.000 0.976 287 Y HN 0.318 nan 8.280 nan 0.000 0.505 288 K N -0.096 120.465 120.400 0.269 0.000 2.097 288 K HA -0.190 4.133 4.320 0.006 0.000 0.206 288 K C 1.419 178.106 176.600 0.145 0.000 1.049 288 K CA 1.993 58.316 56.287 0.058 0.000 0.933 288 K CB -0.390 31.795 32.500 -0.525 0.000 0.717 288 K HN 0.099 nan 8.250 nan 0.000 0.442 289 D N 0.849 121.323 120.400 0.123 0.000 2.092 289 D HA -0.134 4.509 4.640 0.006 0.000 0.193 289 D C 2.118 178.496 176.300 0.130 0.000 0.994 289 D CA 1.094 55.165 54.000 0.118 0.000 0.828 289 D CB -0.109 40.756 40.800 0.108 0.000 0.963 289 D HN 0.196 nan 8.370 nan 0.000 0.450 290 R N -0.384 120.194 120.500 0.130 0.000 2.096 290 R HA -0.124 4.220 4.340 0.006 0.000 0.235 290 R C 2.188 178.557 176.300 0.116 0.000 1.127 290 R CA 0.520 56.681 56.100 0.102 0.000 0.968 290 R CB -1.055 29.282 30.300 0.062 0.000 0.861 290 R HN 0.382 nan 8.270 nan 0.000 0.440 291 W N 1.103 122.390 121.300 -0.021 0.000 2.381 291 W HA -0.155 4.509 4.660 0.006 0.000 0.301 291 W C 1.887 178.374 176.519 -0.053 0.000 1.205 291 W CA 1.058 58.374 57.345 -0.048 0.000 1.285 291 W CB -0.176 29.239 29.460 -0.075 0.000 1.133 291 W HN -0.216 nan 8.180 nan 0.000 0.521 292 V N 0.748 120.726 119.914 0.106 0.000 2.407 292 V HA -0.310 3.814 4.120 0.006 0.000 0.248 292 V C 2.228 178.285 176.094 -0.061 0.000 1.055 292 V CA 1.580 63.892 62.300 0.021 0.000 1.049 292 V CB -1.091 30.863 31.823 0.219 0.000 0.662 292 V HN 0.129 nan 8.190 nan 0.000 0.455 293 L N 0.363 121.584 121.223 -0.004 0.000 1.994 293 L HA -0.094 4.250 4.340 0.006 0.000 0.208 293 L C 2.622 179.479 176.870 -0.021 0.000 1.071 293 L CA 2.345 57.198 54.840 0.023 0.000 0.745 293 L CB -1.308 40.788 42.059 0.062 0.000 0.892 293 L HN 0.278 nan 8.230 nan 0.000 0.431 294 A N -0.808 121.976 122.820 -0.060 0.000 1.865 294 A HA -0.211 4.112 4.320 0.006 0.000 0.217 294 A C 2.476 179.969 177.584 -0.152 0.000 1.191 294 A CA 2.159 54.184 52.037 -0.021 0.000 0.623 294 A CB -1.144 17.892 19.000 0.061 0.000 0.826 294 A HN 0.439 nan 8.150 nan 0.000 0.444 295 A N -0.173 122.289 122.820 -0.596 0.000 1.873 295 A HA -0.249 4.075 4.320 0.006 0.000 0.218 295 A C 1.953 179.379 177.584 -0.262 0.000 1.193 295 A CA 1.901 53.451 52.037 -0.811 0.000 0.629 295 A CB -0.701 17.119 19.000 -1.967 0.000 0.826 295 A HN 0.667 nan 8.150 nan 0.000 0.447 296 E N -0.388 119.736 120.200 -0.126 0.000 2.072 296 E HA -0.103 4.251 4.350 0.006 0.000 0.191 296 E C 2.344 178.917 176.600 -0.045 0.000 0.985 296 E CA 1.210 57.624 56.400 0.025 0.000 0.801 296 E CB -0.200 29.560 29.700 0.100 0.000 0.750 296 E HN 0.563 nan 8.360 nan 0.000 0.452 297 S N 0.452 116.149 115.700 -0.004 0.000 2.368 297 S HA -0.134 4.339 4.470 0.006 0.000 0.225 297 S C 2.138 176.709 174.600 -0.049 0.000 1.030 297 S CA 1.440 59.667 58.200 0.045 0.000 0.999 297 S CB -0.296 62.974 63.200 0.117 0.000 0.844 297 S HN 0.290 nan 8.310 nan 0.000 0.459 298 T N 2.657 117.187 114.554 -0.041 0.000 2.674 298 T HA 0.016 4.370 4.350 0.006 0.000 0.265 298 T C 1.733 176.281 174.700 -0.254 0.000 1.039 298 T CA 1.160 63.216 62.100 -0.073 0.000 1.150 298 T CB -0.421 68.458 68.868 0.017 0.000 0.864 298 T HN 0.327 nan 8.240 nan 0.000 0.427 299 I N 0.564 120.882 120.570 -0.420 0.000 2.361 299 I HA -0.143 4.030 4.170 0.006 0.000 0.251 299 I C 2.499 178.328 176.117 -0.481 0.000 1.133 299 I CA 1.099 61.940 61.300 -0.765 0.000 1.413 299 I CB -0.215 37.277 38.000 -0.846 0.000 1.073 299 I HN 0.099 nan 8.210 nan 0.000 0.424 300 K N 0.046 120.211 120.400 -0.392 0.000 2.262 300 K HA -0.051 4.273 4.320 0.006 0.000 0.200 300 K C 1.495 177.652 176.600 -0.739 0.000 1.049 300 K CA 1.486 57.462 56.287 -0.518 0.000 0.979 300 K CB 0.015 32.202 32.500 -0.521 0.000 0.773 300 K HN 0.412 nan 8.250 nan 0.000 0.474 301 H N -2.029 116.845 119.070 -0.327 0.000 3.091 301 H HA 0.302 4.862 4.556 0.006 0.000 0.249 301 H C 0.953 176.196 175.328 -0.141 0.000 0.985 301 H CA 0.213 56.049 56.048 -0.353 0.000 1.177 301 H CB 0.642 29.863 29.762 -0.901 0.000 1.456 301 H HN -0.082 nan 8.280 nan 0.000 0.467 302 L N 0.506 121.711 121.223 -0.030 0.000 2.529 302 L HA 0.111 4.455 4.340 0.006 0.000 0.223 302 L C 0.799 177.715 176.870 0.077 0.000 1.113 302 L CA 0.099 54.989 54.840 0.084 0.000 0.861 302 L CB 0.119 42.202 42.059 0.040 0.000 1.012 302 L HN 0.056 nan 8.230 nan 0.000 0.461 303 K N 1.129 121.518 120.400 -0.019 0.000 2.489 303 K HA 0.085 4.409 4.320 0.006 0.000 0.278 303 K C -0.175 176.417 176.600 -0.012 0.000 1.000 303 K CA 0.270 56.565 56.287 0.014 0.000 1.012 303 K CB 0.611 33.069 32.500 -0.071 0.000 0.903 303 K HN -0.040 nan 8.250 nan 0.000 0.485 304 S N 2.883 118.609 115.700 0.045 0.000 2.541 304 S HA 0.368 4.841 4.470 0.006 0.000 0.271 304 S C -1.909 172.753 174.600 0.104 0.000 1.133 304 S CA -0.792 57.455 58.200 0.079 0.000 0.876 304 S CB 0.770 64.216 63.200 0.409 0.000 1.105 304 S HN 0.752 nan 8.310 nan 0.000 0.470 305 H N 1.560 120.616 119.070 -0.024 0.000 2.679 305 H HA 0.432 4.992 4.556 0.006 0.000 0.360 305 H C -2.671 172.647 175.328 -0.016 0.000 1.105 305 H CA -2.213 53.758 56.048 -0.129 0.000 1.196 305 H CB 1.998 31.706 29.762 -0.090 0.000 1.636 305 H HN 0.344 nan 8.280 nan 0.000 0.531 306 P HA 0.055 nan 4.420 nan 0.000 0.275 306 P C 0.451 177.883 177.300 0.219 0.000 1.228 306 P CA -0.416 62.837 63.100 0.256 0.000 0.786 306 P CB 1.417 33.249 31.700 0.220 0.000 0.927 307 K N 0.944 121.535 120.400 0.319 0.000 2.032 307 K HA -0.125 4.198 4.320 0.006 0.000 0.209 307 K C 1.850 178.502 176.600 0.086 0.000 1.048 307 K CA 2.159 58.574 56.287 0.212 0.000 0.927 307 K CB -0.442 32.223 32.500 0.275 0.000 0.712 307 K HN 0.551 nan 8.250 nan 0.000 0.441 308 S N 0.242 115.935 115.700 -0.011 0.000 2.481 308 S HA -0.001 4.472 4.470 0.006 0.000 0.231 308 S C 0.821 175.316 174.600 -0.175 0.000 0.996 308 S CA 0.370 58.456 58.200 -0.191 0.000 0.942 308 S CB 0.151 63.008 63.200 -0.571 0.000 0.768 308 S HN 0.098 nan 8.310 nan 0.000 0.520 309 R N 0.810 121.234 120.500 -0.126 0.000 2.818 309 R HA 0.290 4.633 4.340 0.006 0.000 0.258 309 R C -2.834 173.381 176.300 -0.142 0.000 1.797 309 R CA -1.361 54.653 56.100 -0.144 0.000 1.532 309 R CB 0.974 31.171 30.300 -0.172 0.000 1.413 309 R HN 0.200 nan 8.270 nan 0.000 0.622 310 P HA -0.155 nan 4.420 nan 0.000 0.220 310 P C 0.803 177.907 177.300 -0.326 0.000 1.148 310 P CA 1.121 64.154 63.100 -0.113 0.000 0.803 310 P CB 0.257 31.936 31.700 -0.034 0.000 0.782 311 D N -1.165 119.068 120.400 -0.277 0.000 2.392 311 D HA -0.080 4.563 4.640 0.006 0.000 0.228 311 D C 0.435 176.484 176.300 -0.417 0.000 1.003 311 D CA 0.568 54.379 54.000 -0.314 0.000 0.917 311 D CB -0.259 40.417 40.800 -0.206 0.000 0.890 311 D HN 0.225 nan 8.370 nan 0.000 0.532 312 L N 0.332 121.259 121.223 -0.494 0.000 2.325 312 L HA 0.370 4.714 4.340 0.006 0.000 0.278 312 L C -0.153 176.251 176.870 -0.776 0.000 1.023 312 L CA -0.494 53.975 54.840 -0.618 0.000 0.811 312 L CB 2.181 43.876 42.059 -0.606 0.000 1.249 312 L HN -0.249 nan 8.230 nan 0.000 0.431 313 T N 2.340 116.413 114.554 -0.802 0.000 2.824 313 T HA 0.657 5.011 4.350 0.006 0.000 0.282 313 T C -0.749 173.499 174.700 -0.754 0.000 0.993 313 T CA -0.303 61.456 62.100 -0.569 0.000 0.967 313 T CB 1.043 69.709 68.868 -0.338 0.000 0.960 313 T HN 0.186 nan 8.240 nan 0.000 0.441 314 F N 0.947 120.726 119.950 -0.286 0.000 2.640 314 F HA 0.629 5.159 4.527 0.006 0.000 0.324 314 F C -0.470 175.271 175.800 -0.098 0.000 1.077 314 F CA -1.481 56.343 58.000 -0.294 0.000 0.965 314 F CB 1.590 40.139 39.000 -0.752 0.000 1.351 314 F HN 0.139 nan 8.300 nan 0.000 0.487 315 L N 1.444 122.815 121.223 0.247 0.000 2.325 315 L HA 0.554 4.898 4.340 0.006 0.000 0.278 315 L C -0.231 176.862 176.870 0.372 0.000 1.023 315 L CA -0.519 54.431 54.840 0.183 0.000 0.811 315 L CB 1.926 43.964 42.059 -0.034 0.000 1.249 315 L HN 0.722 nan 8.230 nan 0.000 0.431 316 S N 0.859 116.772 115.700 0.355 0.000 2.739 316 S HA 0.665 5.138 4.470 0.006 0.000 0.306 316 S C -0.407 174.355 174.600 0.270 0.000 1.115 316 S CA -0.762 57.654 58.200 0.360 0.000 0.985 316 S CB 1.955 65.419 63.200 0.441 0.000 1.133 316 S HN 0.465 nan 8.310 nan 0.000 0.541 317 S N 0.385 116.211 115.700 0.210 0.000 2.593 317 S HA 0.610 5.083 4.470 0.006 0.000 0.297 317 S C -1.651 173.041 174.600 0.155 0.000 1.112 317 S CA -0.484 57.822 58.200 0.177 0.000 1.043 317 S CB 0.749 64.010 63.200 0.102 0.000 1.054 317 S HN 0.668 nan 8.310 nan 0.000 0.516 318 Y N 0.903 121.179 120.300 -0.041 0.000 2.361 318 Y HA 0.569 5.122 4.550 0.006 0.000 0.337 318 Y C 0.393 176.237 175.900 -0.093 0.000 0.965 318 Y CA -0.382 57.593 58.100 -0.209 0.000 1.091 318 Y CB 1.756 40.065 38.460 -0.253 0.000 1.182 318 Y HN 0.676 nan 8.280 nan 0.000 0.450 319 S N 3.006 118.318 115.700 -0.648 0.000 3.026 319 S HA 0.360 4.833 4.470 0.006 0.000 0.169 319 S C -0.591 173.582 174.600 -0.711 0.000 0.680 319 S CA -0.208 57.705 58.200 -0.478 0.000 0.826 319 S CB 0.130 63.171 63.200 -0.266 0.000 0.779 319 S HN 0.706 nan 8.310 nan 0.000 0.664 320 N N 1.075 119.448 118.700 -0.544 0.000 2.696 320 N HA 0.439 5.183 4.740 0.006 0.000 0.246 320 N C -0.499 174.816 175.510 -0.325 0.000 1.057 320 N CA -0.059 52.747 53.050 -0.408 0.000 0.867 320 N CB 1.458 39.823 38.487 -0.203 0.000 1.141 320 N HN 0.306 nan 8.380 nan 0.000 0.517 321 R N -0.304 119.990 120.500 -0.343 0.000 3.928 321 R HA -0.235 4.109 4.340 0.006 0.000 0.417 321 R C 0.043 176.432 176.300 0.148 0.000 0.647 321 R CA 1.364 57.500 56.100 0.060 0.000 1.610 321 R CB -1.590 28.746 30.300 0.061 0.000 2.164 321 R HN 0.564 nan 8.270 nan 0.000 0.406 322 N N -0.091 118.566 118.700 -0.072 0.000 2.443 322 N HA 0.412 5.155 4.740 0.006 0.000 0.295 322 N C -1.253 174.281 175.510 0.040 0.000 1.076 322 N CA -0.413 52.687 53.050 0.084 0.000 0.919 322 N CB 0.547 39.049 38.487 0.024 0.000 1.176 322 N HN 0.071 nan 8.380 nan 0.000 0.487 323 Y N 0.363 120.752 120.300 0.150 0.000 2.387 323 Y HA 0.283 4.836 4.550 0.006 0.000 0.336 323 Y C -0.138 175.795 175.900 0.056 0.000 1.067 323 Y CA -0.761 57.442 58.100 0.172 0.000 1.114 323 Y CB 1.325 39.908 38.460 0.205 0.000 1.208 323 Y HN 0.453 nan 8.280 nan 0.000 0.458 324 D N 2.614 123.103 120.400 0.148 0.000 2.427 324 D HA 0.239 4.883 4.640 0.006 0.000 0.226 324 D C -1.118 175.112 176.300 -0.115 0.000 1.076 324 D CA -0.437 53.562 54.000 -0.002 0.000 0.849 324 D CB 0.813 41.593 40.800 -0.033 0.000 1.052 324 D HN 0.313 nan 8.370 nan 0.000 0.515 325 L N 3.661 124.704 121.223 -0.299 0.000 2.437 325 L HA 0.246 4.590 4.340 0.006 0.000 0.243 325 L C 0.194 176.135 176.870 -1.550 0.000 1.346 325 L CA -0.022 54.290 54.840 -0.880 0.000 1.233 325 L CB -1.005 40.543 42.059 -0.853 0.000 1.436 325 L HN 0.366 nan 8.230 nan 0.000 0.416 326 S N -1.415 113.608 115.700 -1.129 0.000 2.565 326 S HA 0.882 5.356 4.470 0.006 0.000 0.269 326 S C -0.584 173.722 174.600 -0.490 0.000 1.153 326 S CA -0.724 56.951 58.200 -0.875 0.000 0.835 326 S CB 2.322 65.245 63.200 -0.462 0.000 1.122 326 S HN 0.126 nan 8.310 nan 0.000 0.462 327 S N -0.151 115.145 115.700 -0.674 0.000 2.705 327 S HA 0.683 5.156 4.470 0.006 0.000 0.280 327 S C -1.907 172.050 174.600 -1.071 0.000 1.174 327 S CA -0.621 57.151 58.200 -0.715 0.000 0.823 327 S CB 1.748 64.596 63.200 -0.588 0.000 1.162 327 S HN 0.854 nan 8.310 nan 0.000 0.487 328 Q N 0.194 119.559 119.800 -0.724 0.000 2.458 328 Q HA 0.415 4.759 4.340 0.006 0.000 0.282 328 Q C 0.148 176.103 176.000 -0.075 0.000 1.106 328 Q CA -0.958 54.602 55.803 -0.404 0.000 0.814 328 Q CB 1.008 29.700 28.738 -0.078 0.000 1.425 328 Q HN 0.811 nan 8.270 nan 0.000 0.437 329 H N 1.123 120.308 119.070 0.192 0.000 2.387 329 H HA -0.040 4.519 4.556 0.006 0.000 0.299 329 H C 1.513 177.003 175.328 0.270 0.000 1.090 329 H CA 1.722 58.005 56.048 0.393 0.000 1.332 329 H CB 0.320 30.291 29.762 0.350 0.000 1.386 329 H HN 0.580 nan 8.280 nan 0.000 0.516 330 L N 0.141 121.583 121.223 0.365 0.000 2.079 330 L HA -0.179 4.165 4.340 0.006 0.000 0.210 330 L C 2.540 179.655 176.870 0.409 0.000 1.081 330 L CA 1.742 56.767 54.840 0.308 0.000 0.752 330 L CB -0.563 41.613 42.059 0.195 0.000 0.896 330 L HN 0.255 nan 8.230 nan 0.000 0.433 331 T N -1.712 113.047 114.554 0.341 0.000 2.962 331 T HA -0.164 4.189 4.350 0.006 0.000 0.270 331 T C 1.776 176.651 174.700 0.291 0.000 1.088 331 T CA 1.016 63.352 62.100 0.394 0.000 1.127 331 T CB -0.483 68.507 68.868 0.203 0.000 0.883 331 T HN 0.405 nan 8.240 nan 0.000 0.493 332 c N 2.237 120.980 118.600 0.238 0.000 2.460 332 c HA 0.020 4.594 4.570 0.006 0.000 0.291 332 c C 2.229 176.356 174.090 0.062 0.000 1.493 332 c CA -0.328 56.056 56.329 0.092 0.000 1.748 332 c CB -2.347 40.152 42.510 -0.019 0.000 1.656 332 c HN 0.784 nan 8.230 nan 0.000 0.576 333 F N 3.059 123.091 119.950 0.137 0.000 2.502 333 F HA -0.040 4.490 4.527 0.006 0.000 0.298 333 F C 1.775 177.700 175.800 0.209 0.000 1.111 333 F CA 1.256 59.349 58.000 0.155 0.000 1.445 333 F CB -0.834 38.289 39.000 0.206 0.000 1.081 333 F HN 0.255 nan 8.300 nan 0.000 0.558 334 D N 1.046 120.883 120.400 -0.939 0.000 2.116 334 D HA -0.190 4.453 4.640 0.006 0.000 0.193 334 D C 2.364 178.579 176.300 -0.141 0.000 0.998 334 D CA 1.657 55.247 54.000 -0.682 0.000 0.836 334 D CB -1.476 39.003 40.800 -0.536 0.000 0.951 334 D HN 0.351 nan 8.370 nan 0.000 0.449 335 G N 0.372 109.085 108.800 -0.146 0.000 2.476 335 G HA2 -0.225 3.739 3.960 0.006 0.000 0.218 335 G HA3 -0.225 3.739 3.960 0.006 0.000 0.218 335 G C 1.804 176.713 174.900 0.015 0.000 1.164 335 G CA 1.352 46.407 45.100 -0.075 0.000 0.768 335 G HN 0.540 nan 8.290 nan 0.000 0.560 336 G N 0.009 108.797 108.800 -0.020 0.000 2.432 336 G HA2 -0.161 3.803 3.960 0.006 0.000 0.219 336 G HA3 -0.161 3.803 3.960 0.006 0.000 0.219 336 G C 2.060 176.792 174.900 -0.279 0.000 1.135 336 G CA 1.561 46.566 45.100 -0.158 0.000 0.767 336 G HN 0.518 nan 8.290 nan 0.000 0.550 337 S N -0.388 115.305 115.700 -0.012 0.000 2.371 337 S HA 0.006 4.480 4.470 0.006 0.000 0.224 337 S C 2.045 176.757 174.600 0.187 0.000 1.029 337 S CA 0.763 59.031 58.200 0.113 0.000 0.978 337 S CB -0.347 63.085 63.200 0.387 0.000 0.833 337 S HN 0.286 nan 8.310 nan 0.000 0.466 338 F N 1.528 121.603 119.950 0.207 0.000 2.234 338 F HA 0.106 4.636 4.527 0.006 0.000 0.299 338 F C 1.973 177.907 175.800 0.223 0.000 1.087 338 F CA 0.802 58.978 58.000 0.293 0.000 1.340 338 F CB -0.248 38.856 39.000 0.173 0.000 1.031 338 F HN 0.192 nan 8.300 nan 0.000 0.500 339 L N -0.856 120.508 121.223 0.234 0.000 2.044 339 L HA -0.186 4.158 4.340 0.006 0.000 0.205 339 L C 2.499 179.417 176.870 0.079 0.000 1.075 339 L CA 0.587 55.507 54.840 0.133 0.000 0.747 339 L CB -0.636 41.455 42.059 0.053 0.000 0.903 339 L HN 0.158 nan 8.230 nan 0.000 0.435 340 L N 0.209 121.392 121.223 -0.067 0.000 2.017 340 L HA -0.130 4.213 4.340 0.006 0.000 0.208 340 L C 2.243 179.082 176.870 -0.053 0.000 1.073 340 L CA 2.340 57.136 54.840 -0.073 0.000 0.745 340 L CB -1.266 40.643 42.059 -0.251 0.000 0.894 340 L HN 0.315 nan 8.230 nan 0.000 0.432 341 G N -1.418 107.285 108.800 -0.163 0.000 2.511 341 G HA2 -0.097 3.866 3.960 0.006 0.000 0.217 341 G HA3 -0.097 3.866 3.960 0.006 0.000 0.217 341 G C 1.450 176.458 174.900 0.180 0.000 1.133 341 G CA 0.513 45.443 45.100 -0.283 0.000 0.792 341 G HN 0.557 nan 8.290 nan 0.000 0.539 342 G N -0.288 108.702 108.800 0.317 0.000 2.430 342 G HA2 -0.073 3.891 3.960 0.006 0.000 0.216 342 G HA3 -0.073 3.891 3.960 0.006 0.000 0.216 342 G C 1.681 176.719 174.900 0.230 0.000 1.146 342 G CA 1.560 46.902 45.100 0.404 0.000 0.793 342 G HN 0.394 nan 8.290 nan 0.000 0.537 343 T N -0.070 114.582 114.554 0.163 0.000 2.851 343 T HA -0.022 4.332 4.350 0.006 0.000 0.262 343 T C 2.504 177.274 174.700 0.117 0.000 1.043 343 T CA 1.332 63.502 62.100 0.118 0.000 1.140 343 T CB -0.136 68.790 68.868 0.096 0.000 0.872 343 T HN -0.017 nan 8.240 nan 0.000 0.446 344 V N 1.545 121.534 119.914 0.126 0.000 2.307 344 V HA -0.004 4.120 4.120 0.006 0.000 0.245 344 V C 2.498 178.698 176.094 0.176 0.000 1.045 344 V CA 1.511 63.898 62.300 0.144 0.000 1.024 344 V CB -0.469 31.446 31.823 0.153 0.000 0.651 344 V HN 0.475 nan 8.190 nan 0.000 0.449 345 L N -0.339 120.995 121.223 0.185 0.000 2.558 345 L HA 0.118 4.462 4.340 0.006 0.000 0.225 345 L C 0.990 177.944 176.870 0.140 0.000 1.128 345 L CA 0.700 55.649 54.840 0.181 0.000 0.868 345 L CB -0.456 41.743 42.059 0.235 0.000 1.006 345 L HN 0.481 nan 8.230 nan 0.000 0.454 346 D N 1.024 121.503 120.400 0.131 0.000 2.716 346 D HA -0.185 4.459 4.640 0.006 0.000 0.239 346 D C -0.091 176.244 176.300 0.058 0.000 1.125 346 D CA 0.371 54.424 54.000 0.088 0.000 0.681 346 D CB -0.182 40.657 40.800 0.065 0.000 1.070 346 D HN 0.008 nan 8.370 nan 0.000 0.432 347 R N 1.026 121.573 120.500 0.078 0.000 2.247 347 R HA 0.203 4.546 4.340 0.006 0.000 0.329 347 R C 1.084 177.378 176.300 -0.010 0.000 1.014 347 R CA -0.494 55.573 56.100 -0.055 0.000 0.907 347 R CB 1.405 31.554 30.300 -0.251 0.000 1.146 347 R HN 0.283 nan 8.270 nan 0.000 0.499 348 Q N 2.050 121.835 119.800 -0.026 0.000 2.170 348 Q HA -0.170 4.173 4.340 0.006 0.000 0.203 348 Q C 1.108 177.122 176.000 0.023 0.000 0.976 348 Q CA 2.072 57.883 55.803 0.014 0.000 0.858 348 Q CB 0.194 28.931 28.738 -0.002 0.000 0.907 348 Q HN 0.583 nan 8.270 nan 0.000 0.433 349 D N -1.147 119.213 120.400 -0.066 0.000 2.178 349 D HA -0.176 4.468 4.640 0.006 0.000 0.202 349 D C 1.225 177.628 176.300 0.172 0.000 0.974 349 D CA 0.837 54.816 54.000 -0.036 0.000 0.841 349 D CB -0.504 40.193 40.800 -0.171 0.000 0.953 349 D HN 0.277 nan 8.370 nan 0.000 0.478 350 F N 1.043 121.110 119.950 0.195 0.000 2.234 350 F HA 0.195 4.725 4.527 0.006 0.000 0.296 350 F C 2.528 178.529 175.800 0.335 0.000 1.089 350 F CA -0.418 57.801 58.000 0.364 0.000 1.343 350 F CB -0.665 38.589 39.000 0.422 0.000 1.040 350 F HN -0.074 nan 8.300 nan 0.000 0.498 351 I N -0.053 120.750 120.570 0.388 0.000 2.252 351 I HA -0.272 3.902 4.170 0.006 0.000 0.245 351 I C 1.982 178.191 176.117 0.153 0.000 1.102 351 I CA 1.364 62.805 61.300 0.235 0.000 1.385 351 I CB -0.427 37.662 38.000 0.148 0.000 1.064 351 I HN 0.036 nan 8.210 nan 0.000 0.414 352 D N 0.596 121.081 120.400 0.141 0.000 2.144 352 D HA -0.202 4.441 4.640 0.006 0.000 0.200 352 D C 1.946 178.293 176.300 0.079 0.000 0.978 352 D CA 1.303 55.355 54.000 0.087 0.000 0.833 352 D CB -0.289 40.555 40.800 0.074 0.000 0.961 352 D HN 0.260 nan 8.370 nan 0.000 0.470 353 F N 1.830 121.758 119.950 -0.037 0.000 2.206 353 F HA 0.038 4.569 4.527 0.006 0.000 0.298 353 F C 2.278 177.918 175.800 -0.266 0.000 1.090 353 F CA 1.476 59.366 58.000 -0.184 0.000 1.323 353 F CB -0.456 38.383 39.000 -0.269 0.000 1.028 353 F HN -0.073 nan 8.300 nan 0.000 0.492 354 G N 0.676 109.388 108.800 -0.148 0.000 2.422 354 G HA2 -0.218 3.746 3.960 0.006 0.000 0.218 354 G HA3 -0.218 3.746 3.960 0.006 0.000 0.218 354 G C 1.764 176.535 174.900 -0.216 0.000 1.146 354 G CA 1.039 46.029 45.100 -0.183 0.000 0.769 354 G HN 0.434 nan 8.290 nan 0.000 0.547 355 L N -0.049 121.087 121.223 -0.144 0.000 2.217 355 L HA 0.021 4.365 4.340 0.006 0.000 0.211 355 L C 2.802 179.593 176.870 -0.131 0.000 1.107 355 L CA 0.784 55.558 54.840 -0.110 0.000 0.783 355 L CB -0.283 41.751 42.059 -0.042 0.000 0.919 355 L HN 0.313 nan 8.230 nan 0.000 0.442 356 E N 0.272 120.318 120.200 -0.256 0.000 2.072 356 E HA -0.172 4.181 4.350 0.006 0.000 0.190 356 E C 2.336 178.698 176.600 -0.396 0.000 0.982 356 E CA 0.892 57.105 56.400 -0.313 0.000 0.803 356 E CB -0.055 29.421 29.700 -0.374 0.000 0.755 356 E HN 0.453 nan 8.360 nan 0.000 0.453 357 L N 0.718 121.611 121.223 -0.550 0.000 2.083 357 L HA -0.159 4.185 4.340 0.006 0.000 0.209 357 L C 2.467 179.215 176.870 -0.204 0.000 1.083 357 L CA 0.615 55.179 54.840 -0.460 0.000 0.752 357 L CB -0.338 41.369 42.059 -0.586 0.000 0.899 357 L HN 0.050 nan 8.230 nan 0.000 0.433 358 V N -0.131 119.718 119.914 -0.110 0.000 2.427 358 V HA -0.267 3.857 4.120 0.006 0.000 0.248 358 V C 2.087 178.295 176.094 0.191 0.000 1.051 358 V CA 1.812 64.180 62.300 0.112 0.000 1.048 358 V CB -0.464 31.456 31.823 0.161 0.000 0.666 358 V HN 0.456 nan 8.190 nan 0.000 0.456 359 D N 0.545 120.997 120.400 0.086 0.000 2.144 359 D HA -0.102 4.541 4.640 0.006 0.000 0.200 359 D C 2.195 178.412 176.300 -0.138 0.000 0.978 359 D CA 1.562 55.585 54.000 0.038 0.000 0.833 359 D CB -0.552 40.248 40.800 0.000 0.000 0.961 359 D HN 0.476 nan 8.370 nan 0.000 0.470 360 G N 0.576 109.236 108.800 -0.235 0.000 2.446 360 G HA2 -0.277 3.687 3.960 0.006 0.000 0.217 360 G HA3 -0.277 3.687 3.960 0.006 0.000 0.217 360 G C 1.915 176.773 174.900 -0.069 0.000 1.168 360 G CA 1.018 45.894 45.100 -0.373 0.000 0.771 360 G HN 0.322 nan 8.290 nan 0.000 0.551 361 c N 0.209 118.803 118.600 -0.010 0.000 2.440 361 c HA 0.065 4.639 4.570 0.006 0.000 0.278 361 c C 2.714 176.749 174.090 -0.091 0.000 1.295 361 c CA 1.029 57.319 56.329 -0.066 0.000 1.738 361 c CB -0.384 42.076 42.510 -0.084 0.000 1.987 361 c HN 0.633 nan 8.230 nan 0.000 0.492 362 E N 1.947 122.138 120.200 -0.015 0.000 2.153 362 E HA -0.105 4.248 4.350 0.006 0.000 0.194 362 E C 2.008 178.478 176.600 -0.218 0.000 0.988 362 E CA 1.754 58.072 56.400 -0.137 0.000 0.811 362 E CB -0.350 28.930 29.700 -0.699 0.000 0.746 362 E HN 0.520 nan 8.360 nan 0.000 0.466 363 A N -0.035 122.676 122.820 -0.181 0.000 1.930 363 A HA -0.142 4.182 4.320 0.006 0.000 0.217 363 A C 2.439 180.042 177.584 0.032 0.000 1.175 363 A CA 2.238 54.214 52.037 -0.100 0.000 0.627 363 A CB -1.287 17.661 19.000 -0.087 0.000 0.815 363 A HN 0.497 nan 8.150 nan 0.000 0.443 364 T N -4.070 110.418 114.554 -0.109 0.000 2.962 364 T HA -0.125 4.229 4.350 0.006 0.000 0.270 364 T C 1.712 176.443 174.700 0.052 0.000 1.088 364 T CA 1.399 63.354 62.100 -0.242 0.000 1.127 364 T CB -0.449 67.818 68.868 -1.002 0.000 0.883 364 T HN 0.380 nan 8.240 nan 0.000 0.493 365 Y N 3.659 123.885 120.300 -0.123 0.000 2.153 365 Y HA 0.099 4.652 4.550 0.006 0.000 0.289 365 Y C 2.421 178.295 175.900 -0.044 0.000 1.119 365 Y CA 1.305 59.363 58.100 -0.069 0.000 1.116 365 Y CB -0.517 37.908 38.460 -0.058 0.000 1.004 365 Y HN 0.460 nan 8.280 nan 0.000 0.501 366 N N -1.319 117.424 118.700 0.070 0.000 2.515 366 N HA -0.046 4.698 4.740 0.006 0.000 0.191 366 N C 0.831 176.351 175.510 0.017 0.000 1.182 366 N CA 0.989 54.038 53.050 -0.001 0.000 0.879 366 N CB -0.374 38.051 38.487 -0.103 0.000 0.984 366 N HN -0.018 nan 8.380 nan 0.000 0.453 367 S N -1.104 114.643 115.700 0.078 0.000 2.517 367 S HA 0.047 4.521 4.470 0.006 0.000 0.214 367 S C 0.716 175.455 174.600 0.231 0.000 0.991 367 S CA 0.168 58.427 58.200 0.098 0.000 0.906 367 S CB -0.091 63.154 63.200 0.075 0.000 0.789 367 S HN 0.688 nan 8.310 nan 0.000 0.513 368 T N -0.597 114.070 114.554 0.188 0.000 2.902 368 T HA 0.494 4.847 4.350 0.006 0.000 0.280 368 T C 1.111 175.848 174.700 0.063 0.000 0.992 368 T CA -0.715 61.471 62.100 0.145 0.000 1.015 368 T CB 0.902 69.804 68.868 0.056 0.000 1.044 368 T HN 0.046 nan 8.240 nan 0.000 0.520 369 L N 1.095 122.337 121.223 0.032 0.000 2.017 369 L HA -0.066 4.277 4.340 0.006 0.000 0.208 369 L C 2.822 179.686 176.870 -0.011 0.000 1.073 369 L CA 2.237 57.085 54.840 0.012 0.000 0.745 369 L CB -0.749 41.310 42.059 0.000 0.000 0.894 369 L HN 1.072 nan 8.230 nan 0.000 0.432 370 T N -4.341 110.192 114.554 -0.036 0.000 3.085 370 T HA -0.062 4.291 4.350 0.006 0.000 0.263 370 T C 0.997 175.647 174.700 -0.084 0.000 1.127 370 T CA 0.622 62.685 62.100 -0.062 0.000 1.103 370 T CB 0.039 68.856 68.868 -0.084 0.000 0.921 370 T HN 0.276 nan 8.240 nan 0.000 0.510 371 K N -0.125 120.229 120.400 -0.077 0.000 3.338 371 K HA -0.054 4.269 4.320 0.006 0.000 0.292 371 K C -0.640 175.851 176.600 -0.181 0.000 1.268 371 K CA 0.535 56.783 56.287 -0.066 0.000 0.853 371 K CB -2.405 30.082 32.500 -0.021 0.000 1.342 371 K HN 0.684 nan 8.250 nan 0.000 0.501 372 I N 0.083 120.430 120.570 -0.372 0.000 2.465 372 I HA 0.406 4.580 4.170 0.006 0.000 0.291 372 I C 1.173 176.783 176.117 -0.845 0.000 1.014 372 I CA -1.023 59.771 61.300 -0.842 0.000 1.093 372 I CB 2.028 39.610 38.000 -0.697 0.000 1.267 372 I HN 0.170 nan 8.210 nan 0.000 0.431 373 G N 5.913 113.813 108.800 -1.500 0.000 2.569 373 G HA2 0.424 4.387 3.960 0.006 0.000 0.249 373 G HA3 0.424 4.387 3.960 0.006 0.000 0.249 373 G C -2.565 172.293 174.900 -0.070 0.000 1.216 373 G CA -0.810 43.990 45.100 -0.501 0.000 0.845 373 G HN 0.332 nan 8.290 nan 0.000 0.568 374 P HA 0.164 nan 4.420 nan 0.000 0.276 374 P C -0.149 177.401 177.300 0.416 0.000 1.252 374 P CA -0.263 62.983 63.100 0.244 0.000 0.802 374 P CB 1.826 33.695 31.700 0.282 0.000 1.035 375 D N -0.146 120.443 120.400 0.315 0.000 2.224 375 D HA -0.051 4.593 4.640 0.006 0.000 0.205 375 D C 0.221 176.683 176.300 0.269 0.000 0.965 375 D CA 1.042 55.212 54.000 0.283 0.000 0.852 375 D CB 0.170 41.056 40.800 0.143 0.000 0.947 375 D HN 0.443 nan 8.370 nan 0.000 0.494 376 S N -1.634 114.226 115.700 0.266 0.000 2.537 376 S HA 0.612 5.085 4.470 0.006 0.000 0.271 376 S C -1.391 173.346 174.600 0.228 0.000 1.148 376 S CA -1.131 57.109 58.200 0.066 0.000 0.868 376 S CB 0.703 63.894 63.200 -0.014 0.000 1.115 376 S HN 0.315 nan 8.310 nan 0.000 0.461 377 W N 0.514 121.794 121.300 -0.033 0.000 3.075 377 W HA 0.909 5.573 4.660 0.007 0.000 0.334 377 W C -0.519 175.910 176.519 -0.151 0.000 1.243 377 W CA -0.726 56.583 57.345 -0.060 0.000 1.170 377 W CB 0.704 30.034 29.460 -0.217 0.000 1.452 377 W HN 1.066 nan 8.180 nan 0.000 0.572 378 G N -0.151 108.523 108.800 -0.211 0.000 2.672 378 G HA2 0.587 4.551 3.960 0.006 0.000 0.292 378 G HA3 0.587 4.551 3.960 0.006 0.000 0.292 378 G C -1.902 172.633 174.900 -0.608 0.000 1.375 378 G CA -0.712 44.041 45.100 -0.578 0.000 0.890 378 G HN 1.237 nan 8.290 nan 0.000 0.476 379 W N -0.000 121.177 121.300 -0.204 0.000 1.737 379 W HA 0.404 5.068 4.660 0.006 0.000 0.262 379 W C -0.564 176.098 176.519 0.237 0.000 0.852 379 W CA -0.943 56.491 57.345 0.149 0.000 1.462 379 W CB 0.256 29.964 29.460 0.412 0.000 1.005 379 W HN 0.416 nan 8.180 nan 0.000 0.472 380 D N 2.881 123.304 120.400 0.039 0.000 2.358 380 D HA 0.113 4.756 4.640 0.006 0.000 0.258 380 D C -1.210 175.144 176.300 0.089 0.000 1.223 380 D CA -1.956 52.069 54.000 0.043 0.000 0.886 380 D CB 1.716 42.509 40.800 -0.012 0.000 1.120 380 D HN -0.100 nan 8.370 nan 0.000 0.482 381 P HA -0.138 nan 4.420 nan 0.000 0.217 381 P C 0.653 177.942 177.300 -0.019 0.000 1.148 381 P CA 1.383 64.501 63.100 0.030 0.000 0.828 381 P CB 0.233 32.013 31.700 0.133 0.000 0.783 382 K N -0.756 119.642 120.400 -0.005 0.000 2.459 382 K HA 0.034 4.358 4.320 0.006 0.000 0.193 382 K C 0.990 177.549 176.600 -0.069 0.000 1.030 382 K CA 0.721 56.993 56.287 -0.024 0.000 1.026 382 K CB 0.084 32.582 32.500 -0.004 0.000 0.809 382 K HN 0.176 nan 8.250 nan 0.000 0.504 383 K N 1.028 121.362 120.400 -0.109 0.000 2.646 383 K HA 0.164 4.487 4.320 0.006 0.000 0.206 383 K C -0.801 175.504 176.600 -0.491 0.000 1.069 383 K CA -0.166 56.000 56.287 -0.202 0.000 1.067 383 K CB 1.465 33.893 32.500 -0.120 0.000 0.807 383 K HN -0.159 nan 8.250 nan 0.000 0.482 384 V N 3.688 123.332 119.914 -0.449 0.000 2.439 384 V HA 0.088 4.212 4.120 0.006 0.000 0.271 384 V C -2.054 173.811 176.094 -0.381 0.000 1.040 384 V CA -1.477 60.463 62.300 -0.601 0.000 1.002 384 V CB -0.003 31.600 31.823 -0.367 0.000 1.000 384 V HN 0.138 nan 8.190 nan 0.000 0.477 385 P HA 0.089 nan 4.420 nan 0.000 0.266 385 P C 0.862 178.110 177.300 -0.085 0.000 1.193 385 P CA 0.206 63.190 63.100 -0.192 0.000 0.770 385 P CB 0.548 32.162 31.700 -0.144 0.000 0.836 386 S N 0.845 116.514 115.700 -0.052 0.000 2.423 386 S HA -0.129 4.344 4.470 0.006 0.000 0.231 386 S C 1.252 175.858 174.600 0.011 0.000 1.014 386 S CA 1.376 59.568 58.200 -0.014 0.000 0.965 386 S CB -0.534 62.658 63.200 -0.014 0.000 0.785 386 S HN 0.686 nan 8.310 nan 0.000 0.495 387 D N 0.632 121.036 120.400 0.007 0.000 2.355 387 D HA -0.059 4.585 4.640 0.006 0.000 0.218 387 D C 1.035 177.364 176.300 0.047 0.000 1.004 387 D CA 0.444 54.456 54.000 0.021 0.000 0.880 387 D CB -0.125 40.679 40.800 0.007 0.000 0.911 387 D HN 0.404 nan 8.370 nan 0.000 0.528 388 Q N -0.482 119.362 119.800 0.073 0.000 2.149 388 Q HA 0.092 4.436 4.340 0.006 0.000 0.221 388 Q C 1.639 177.783 176.000 0.240 0.000 0.807 388 Q CA -0.418 55.482 55.803 0.162 0.000 1.000 388 Q CB 0.824 29.677 28.738 0.192 0.000 1.157 388 Q HN -0.042 nan 8.270 nan 0.000 0.487 389 K N 1.998 122.494 120.400 0.160 0.000 2.074 389 K HA -0.219 4.105 4.320 0.006 0.000 0.209 389 K C 1.134 177.866 176.600 0.221 0.000 1.048 389 K CA 1.691 58.089 56.287 0.185 0.000 0.926 389 K CB 0.275 32.841 32.500 0.109 0.000 0.713 389 K HN 0.354 nan 8.250 nan 0.000 0.444 390 E N -0.995 119.306 120.200 0.169 0.000 2.112 390 E HA -0.129 4.224 4.350 0.006 0.000 0.190 390 E C 1.927 178.606 176.600 0.131 0.000 0.979 390 E CA 0.657 57.133 56.400 0.127 0.000 0.814 390 E CB -0.215 29.543 29.700 0.097 0.000 0.762 390 E HN 0.233 nan 8.360 nan 0.000 0.460 391 F N 0.961 120.934 119.950 0.040 0.000 2.102 391 F HA -0.269 4.262 4.527 0.006 0.000 0.298 391 F C 2.290 178.066 175.800 -0.039 0.000 1.105 391 F CA 1.480 59.468 58.000 -0.021 0.000 1.239 391 F CB -0.428 38.564 39.000 -0.013 0.000 0.991 391 F HN 0.017 nan 8.300 nan 0.000 0.474 392 Y N 1.159 121.506 120.300 0.078 0.000 2.256 392 Y HA -0.209 4.345 4.550 0.006 0.000 0.288 392 Y C 2.254 178.129 175.900 -0.042 0.000 1.155 392 Y CA 1.972 60.093 58.100 0.035 0.000 1.203 392 Y CB -0.693 37.921 38.460 0.256 0.000 0.980 392 Y HN 0.173 nan 8.280 nan 0.000 0.530 393 E N 0.680 120.807 120.200 -0.122 0.000 2.038 393 E HA -0.238 4.116 4.350 0.006 0.000 0.195 393 E C 2.140 178.567 176.600 -0.289 0.000 1.000 393 E CA 2.573 58.857 56.400 -0.192 0.000 0.803 393 E CB -0.185 29.488 29.700 -0.045 0.000 0.750 393 E HN 0.727 nan 8.360 nan 0.000 0.448 394 K N -1.272 118.952 120.400 -0.293 0.000 2.202 394 K HA 0.273 4.596 4.320 0.006 0.000 0.201 394 K C 2.152 178.506 176.600 -0.409 0.000 1.051 394 K CA 0.787 56.893 56.287 -0.302 0.000 0.977 394 K CB -0.004 32.353 32.500 -0.238 0.000 0.792 394 K HN 0.069 nan 8.250 nan 0.000 0.469 395 A N 1.338 123.766 122.820 -0.652 0.000 1.968 395 A HA 0.206 4.530 4.320 0.006 0.000 0.217 395 A C 1.882 179.181 177.584 -0.476 0.000 1.169 395 A CA 1.263 52.828 52.037 -0.787 0.000 0.638 395 A CB -0.797 17.162 19.000 -1.735 0.000 0.812 395 A HN 0.660 nan 8.150 nan 0.000 0.446 396 G N -2.479 106.055 108.800 -0.445 0.000 2.157 396 G HA2 -0.118 3.846 3.960 0.006 0.000 0.239 396 G HA3 -0.118 3.846 3.960 0.006 0.000 0.239 396 G C 0.082 175.161 174.900 0.297 0.000 0.982 396 G CA 0.444 45.431 45.100 -0.189 0.000 0.650 396 G HN 1.769 nan 8.290 nan 0.000 0.527 397 F N -1.598 118.529 119.950 0.295 0.000 2.807 397 F HA 0.724 5.255 4.527 0.006 0.000 0.316 397 F C -0.971 175.180 175.800 0.585 0.000 1.162 397 F CA -2.591 55.711 58.000 0.502 0.000 0.910 397 F CB 0.419 39.610 39.000 0.318 0.000 1.314 397 F HN 0.563 nan 8.300 nan 0.000 0.454 398 Y N 0.523 121.324 120.300 0.834 0.000 2.485 398 Y HA 0.816 5.370 4.550 0.006 0.000 0.345 398 Y C -0.738 175.554 175.900 0.653 0.000 0.998 398 Y CA -2.358 56.107 58.100 0.609 0.000 1.059 398 Y CB 0.991 39.657 38.460 0.343 0.000 1.234 398 Y HN 0.692 nan 8.280 nan 0.000 0.461 399 I N 2.491 123.432 120.570 0.618 0.000 2.471 399 I HA 0.076 4.250 4.170 0.006 0.000 0.286 399 I C 0.934 177.291 176.117 0.401 0.000 1.079 399 I CA 0.139 61.720 61.300 0.470 0.000 1.398 399 I CB 1.596 39.746 38.000 0.250 0.000 1.403 399 I HN 0.936 nan 8.210 nan 0.000 0.530 400 S N 3.498 119.407 115.700 0.349 0.000 2.492 400 S HA 0.073 4.546 4.470 0.006 0.000 0.218 400 S C 0.536 175.240 174.600 0.173 0.000 1.016 400 S CA 0.162 58.515 58.200 0.254 0.000 0.916 400 S CB 0.241 63.558 63.200 0.196 0.000 0.791 400 S HN 0.693 nan 8.310 nan 0.000 0.513 401 S N -0.565 115.245 115.700 0.182 0.000 2.599 401 S HA 0.510 4.983 4.470 0.006 0.000 0.269 401 S C 0.110 174.807 174.600 0.162 0.000 1.135 401 S CA -0.135 58.154 58.200 0.147 0.000 1.027 401 S CB 0.814 64.090 63.200 0.126 0.000 1.129 401 S HN 0.309 nan 8.310 nan 0.000 0.458 402 G N 2.402 111.281 108.800 0.133 0.000 3.181 402 G HA2 0.233 4.197 3.960 0.006 0.000 0.219 402 G HA3 0.233 4.197 3.960 0.006 0.000 0.219 402 G C 0.558 175.524 174.900 0.109 0.000 1.182 402 G CA 0.283 45.453 45.100 0.117 0.000 0.791 402 G HN 0.962 nan 8.290 nan 0.000 0.537 403 S N -0.643 115.123 115.700 0.111 0.000 2.617 403 S HA 0.562 5.036 4.470 0.006 0.000 0.269 403 S C -0.884 173.751 174.600 0.059 0.000 1.292 403 S CA -0.774 57.463 58.200 0.061 0.000 1.010 403 S CB 1.624 64.841 63.200 0.028 0.000 0.944 403 S HN 0.282 nan 8.310 nan 0.000 0.536 404 Y N 1.906 122.115 120.300 -0.152 0.000 2.329 404 Y HA 0.481 5.034 4.550 0.006 0.000 0.328 404 Y C -0.229 175.544 175.900 -0.212 0.000 0.992 404 Y CA -1.364 56.639 58.100 -0.162 0.000 1.151 404 Y CB 1.530 39.910 38.460 -0.133 0.000 1.150 404 Y HN 0.705 nan 8.280 nan 0.000 0.450 405 V N 4.754 124.234 119.914 -0.723 0.000 3.023 405 V HA 0.285 4.409 4.120 0.006 0.000 0.384 405 V C 0.372 176.131 176.094 -0.559 0.000 1.289 405 V CA -0.271 61.693 62.300 -0.560 0.000 1.383 405 V CB -0.953 30.708 31.823 -0.270 0.000 1.388 405 V HN 0.960 nan 8.190 nan 0.000 0.551 406 L N -1.228 119.258 121.223 -1.229 0.000 3.717 406 L HA -0.199 4.145 4.340 0.006 0.000 0.414 406 L C 0.963 177.735 176.870 -0.162 0.000 1.228 406 L CA 0.554 54.996 54.840 -0.663 0.000 0.918 406 L CB -1.575 40.382 42.059 -0.170 0.000 1.865 406 L HN 0.585 nan 8.230 nan 0.000 0.922 407 R N 1.413 121.647 120.500 -0.443 0.000 2.582 407 R HA 0.197 4.541 4.340 0.006 0.000 0.271 407 R C -1.164 175.257 176.300 0.203 0.000 1.078 407 R CA -0.807 55.189 56.100 -0.172 0.000 1.127 407 R CB 0.585 30.645 30.300 -0.400 0.000 1.038 407 R HN 0.017 nan 8.270 nan 0.000 0.500 408 P HA 0.125 nan 4.420 nan 0.000 0.281 408 P C -0.117 177.321 177.300 0.231 0.000 1.291 408 P CA 0.252 63.520 63.100 0.281 0.000 0.906 408 P CB 0.616 32.480 31.700 0.273 0.000 1.388 409 E N 0.605 120.964 120.200 0.265 0.000 2.136 409 E HA -0.162 4.191 4.350 0.006 0.000 0.202 409 E C 2.033 178.588 176.600 -0.076 0.000 1.019 409 E CA 1.567 58.059 56.400 0.153 0.000 0.819 409 E CB -1.393 28.455 29.700 0.247 0.000 0.739 409 E HN 0.067 nan 8.360 nan 0.000 0.458 410 V N 0.551 120.320 119.914 -0.242 0.000 2.307 410 V HA -0.206 3.918 4.120 0.006 0.000 0.245 410 V C 2.184 177.720 176.094 -0.931 0.000 1.045 410 V CA 1.615 63.487 62.300 -0.714 0.000 1.024 410 V CB -0.407 30.785 31.823 -1.053 0.000 0.651 410 V HN 0.257 nan 8.190 nan 0.000 0.449 411 I N 0.163 120.441 120.570 -0.487 0.000 2.361 411 I HA -0.251 3.923 4.170 0.006 0.000 0.251 411 I C 2.597 178.616 176.117 -0.163 0.000 1.133 411 I CA 1.789 62.955 61.300 -0.223 0.000 1.413 411 I CB -0.337 37.720 38.000 0.096 0.000 1.073 411 I HN 0.473 nan 8.210 nan 0.000 0.424 412 E N 1.024 121.050 120.200 -0.290 0.000 2.038 412 E HA -0.229 4.125 4.350 0.006 0.000 0.195 412 E C 2.219 178.740 176.600 -0.132 0.000 1.000 412 E CA 1.860 57.896 56.400 -0.607 0.000 0.803 412 E CB 0.053 29.456 29.700 -0.494 0.000 0.750 412 E HN 0.334 nan 8.360 nan 0.000 0.448 413 S N -0.207 115.471 115.700 -0.037 0.000 2.402 413 S HA -0.050 4.424 4.470 0.006 0.000 0.229 413 S C 1.556 176.308 174.600 0.253 0.000 1.021 413 S CA 0.750 59.025 58.200 0.125 0.000 0.974 413 S CB -0.311 62.900 63.200 0.019 0.000 0.800 413 S HN 0.335 nan 8.310 nan 0.000 0.484 414 F N -0.043 119.951 119.950 0.073 0.000 2.134 414 F HA -0.172 4.359 4.527 0.006 0.000 0.299 414 F C 2.328 178.187 175.800 0.099 0.000 1.097 414 F CA 1.101 59.170 58.000 0.115 0.000 1.264 414 F CB -0.407 38.709 39.000 0.193 0.000 1.001 414 F HN 0.256 nan 8.300 nan 0.000 0.479 415 Y N 0.199 120.596 120.300 0.162 0.000 2.128 415 Y HA -0.363 4.190 4.550 0.005 0.000 0.284 415 Y C 2.282 178.173 175.900 -0.015 0.000 1.154 415 Y CA 1.741 59.858 58.100 0.028 0.000 1.149 415 Y CB -0.976 37.404 38.460 -0.133 0.000 0.976 415 Y HN -0.011 nan 8.280 nan 0.000 0.505 416 Y N -0.091 120.148 120.300 -0.101 0.000 2.224 416 Y HA -0.266 4.288 4.550 0.007 0.000 0.289 416 Y C 2.690 178.461 175.900 -0.215 0.000 1.146 416 Y CA 1.314 59.296 58.100 -0.197 0.000 1.182 416 Y CB -0.793 37.646 38.460 -0.036 0.000 0.983 416 Y HN 0.302 nan 8.280 nan 0.000 0.524 417 A N -0.571 122.215 122.820 -0.057 0.000 1.908 417 A HA -0.287 4.036 4.320 0.006 0.000 0.218 417 A C 2.130 179.559 177.584 -0.258 0.000 1.181 417 A CA 2.049 53.867 52.037 -0.365 0.000 0.627 417 A CB -1.163 17.304 19.000 -0.888 0.000 0.818 417 A HN 0.669 nan 8.150 nan 0.000 0.445 418 H N -0.843 118.115 119.070 -0.187 0.000 2.357 418 H HA -0.077 4.482 4.556 0.006 0.000 0.301 418 H C 2.152 177.389 175.328 -0.151 0.000 1.082 418 H CA 1.294 57.294 56.048 -0.079 0.000 1.342 418 H CB 0.033 29.751 29.762 -0.073 0.000 1.389 418 H HN 0.257 nan 8.280 nan 0.000 0.511 419 R N 0.398 120.651 120.500 -0.411 0.000 2.096 419 R HA -0.067 4.277 4.340 0.006 0.000 0.235 419 R C 2.446 178.599 176.300 -0.245 0.000 1.127 419 R CA 0.850 56.688 56.100 -0.437 0.000 0.968 419 R CB -0.700 29.296 30.300 -0.507 0.000 0.861 419 R HN 0.275 nan 8.270 nan 0.000 0.440 420 V N 0.602 120.424 119.914 -0.153 0.000 2.446 420 V HA -0.136 3.987 4.120 0.006 0.000 0.244 420 V C 2.456 178.511 176.094 -0.065 0.000 1.039 420 V CA 2.127 64.385 62.300 -0.070 0.000 1.045 420 V CB -0.545 31.270 31.823 -0.013 0.000 0.681 420 V HN 0.474 nan 8.190 nan 0.000 0.459 421 T N -2.891 111.623 114.554 -0.066 0.000 3.009 421 T HA 0.230 4.584 4.350 0.006 0.000 0.258 421 T C 1.726 176.415 174.700 -0.018 0.000 1.063 421 T CA 1.276 63.372 62.100 -0.007 0.000 1.139 421 T CB 0.465 69.385 68.868 0.087 0.000 0.890 421 T HN 0.941 nan 8.240 nan 0.000 0.471 422 G N 1.549 110.305 108.800 -0.073 0.000 2.199 422 G HA2 -0.229 3.734 3.960 0.006 0.000 0.254 422 G HA3 -0.229 3.734 3.960 0.006 0.000 0.254 422 G C 0.131 175.048 174.900 0.028 0.000 0.982 422 G CA 0.067 45.100 45.100 -0.112 0.000 0.632 422 G HN 0.611 nan 8.290 nan 0.000 0.529 423 K N 0.593 121.055 120.400 0.103 0.000 2.448 423 K HA 0.224 4.547 4.320 0.006 0.000 0.278 423 K C 1.148 177.777 176.600 0.048 0.000 1.009 423 K CA 0.096 56.401 56.287 0.031 0.000 0.995 423 K CB 1.333 33.803 32.500 -0.051 0.000 0.917 423 K HN 0.325 nan 8.250 nan 0.000 0.481 424 E N 3.085 123.230 120.200 -0.092 0.000 2.216 424 E HA -0.075 4.279 4.350 0.006 0.000 0.192 424 E C 1.580 177.982 176.600 -0.330 0.000 0.988 424 E CA 0.542 56.850 56.400 -0.154 0.000 0.834 424 E CB -0.045 29.578 29.700 -0.128 0.000 0.772 424 E HN 0.655 nan 8.360 nan 0.000 0.479 425 I N -0.242 120.016 120.570 -0.519 0.000 2.208 425 I HA -0.345 3.829 4.170 0.006 0.000 0.245 425 I C 1.320 176.803 176.117 -1.056 0.000 1.097 425 I CA 1.410 62.226 61.300 -0.806 0.000 1.363 425 I CB -0.074 37.297 38.000 -1.048 0.000 1.051 425 I HN 0.231 nan 8.210 nan 0.000 0.413 426 Y N 0.441 120.321 120.300 -0.701 0.000 2.274 426 Y HA -0.256 4.298 4.550 0.006 0.000 0.290 426 Y C 2.711 178.400 175.900 -0.351 0.000 1.145 426 Y CA 1.471 59.203 58.100 -0.614 0.000 1.203 426 Y CB -0.427 37.845 38.460 -0.313 0.000 0.984 426 Y HN 0.187 nan 8.280 nan 0.000 0.533 427 R N 0.683 121.011 120.500 -0.286 0.000 2.115 427 R HA -0.140 4.203 4.340 0.006 0.000 0.230 427 R C 1.377 177.646 176.300 -0.051 0.000 1.111 427 R CA 1.822 57.705 56.100 -0.362 0.000 0.976 427 R CB -0.182 29.660 30.300 -0.763 0.000 0.870 427 R HN 0.177 nan 8.270 nan 0.000 0.445 428 D N -0.310 120.047 120.400 -0.071 0.000 2.117 428 D HA -0.164 4.479 4.640 0.006 0.000 0.198 428 D C 1.404 177.910 176.300 0.343 0.000 0.982 428 D CA 0.929 55.012 54.000 0.140 0.000 0.828 428 D CB -0.282 40.529 40.800 0.018 0.000 0.967 428 D HN 0.323 nan 8.370 nan 0.000 0.464 429 W N 1.096 122.377 121.300 -0.032 0.000 2.392 429 W HA -0.053 4.610 4.660 0.005 0.000 0.279 429 W C 2.253 178.906 176.519 0.224 0.000 1.225 429 W CA 0.080 57.372 57.345 -0.089 0.000 1.233 429 W CB -1.127 27.910 29.460 -0.706 0.000 1.122 429 W HN -0.133 nan 8.180 nan 0.000 0.561 430 V N -0.433 119.797 119.914 0.528 0.000 2.307 430 V HA -0.282 3.842 4.120 0.006 0.000 0.245 430 V C 2.115 178.564 176.094 0.591 0.000 1.045 430 V CA 1.889 64.540 62.300 0.585 0.000 1.024 430 V CB -1.085 31.006 31.823 0.447 0.000 0.651 430 V HN 0.312 nan 8.190 nan 0.000 0.449 431 W N 1.368 122.923 121.300 0.426 0.000 2.358 431 W HA -0.211 4.453 4.660 0.007 0.000 0.303 431 W C 2.175 178.900 176.519 0.342 0.000 1.208 431 W CA 2.007 59.584 57.345 0.387 0.000 1.274 431 W CB -0.352 29.290 29.460 0.304 0.000 1.138 431 W HN 0.396 nan 8.180 nan 0.000 0.515 432 N N 0.397 119.283 118.700 0.310 0.000 2.104 432 N HA -0.180 4.563 4.740 0.006 0.000 0.190 432 N C 2.013 177.583 175.510 0.100 0.000 1.024 432 N CA 1.527 54.664 53.050 0.145 0.000 0.853 432 N CB -0.496 38.128 38.487 0.228 0.000 1.008 432 N HN 0.084 nan 8.380 nan 0.000 0.424 433 A N 0.973 123.938 122.820 0.242 0.000 1.873 433 A HA -0.140 4.183 4.320 0.006 0.000 0.215 433 A C 1.963 179.629 177.584 0.136 0.000 1.186 433 A CA 0.910 53.103 52.037 0.261 0.000 0.616 433 A CB -0.877 18.349 19.000 0.376 0.000 0.823 433 A HN 0.374 nan 8.150 nan 0.000 0.442 434 F N 0.948 120.905 119.950 0.012 0.000 2.126 434 F HA -0.171 4.359 4.527 0.005 0.000 0.299 434 F C 2.182 177.844 175.800 -0.231 0.000 1.096 434 F CA 1.972 59.920 58.000 -0.086 0.000 1.255 434 F CB -0.399 38.558 39.000 -0.071 0.000 0.997 434 F HN 0.024 nan 8.300 nan 0.000 0.479 435 V N 0.573 120.186 119.914 -0.502 0.000 2.343 435 V HA -0.296 3.828 4.120 0.006 0.000 0.247 435 V C 2.773 178.655 176.094 -0.352 0.000 1.051 435 V CA 1.767 63.728 62.300 -0.564 0.000 1.036 435 V CB -1.607 29.904 31.823 -0.518 0.000 0.654 435 V HN 0.499 nan 8.190 nan 0.000 0.451 436 A N -0.010 122.675 122.820 -0.226 0.000 1.902 436 A HA -0.178 4.145 4.320 0.006 0.000 0.217 436 A C 2.179 179.656 177.584 -0.179 0.000 1.181 436 A CA 1.962 53.903 52.037 -0.159 0.000 0.623 436 A CB -0.544 18.390 19.000 -0.110 0.000 0.818 436 A HN 0.509 nan 8.150 nan 0.000 0.443 437 I N -0.241 120.201 120.570 -0.215 0.000 2.226 437 I HA -0.262 3.912 4.170 0.006 0.000 0.245 437 I C 2.421 178.451 176.117 -0.145 0.000 1.100 437 I CA 1.743 62.941 61.300 -0.170 0.000 1.374 437 I CB -0.448 37.459 38.000 -0.156 0.000 1.057 437 I HN 0.442 nan 8.210 nan 0.000 0.413 438 N N 0.639 119.139 118.700 -0.333 0.000 2.166 438 N HA -0.188 4.555 4.740 0.006 0.000 0.186 438 N C 1.913 177.392 175.510 -0.052 0.000 1.019 438 N CA 1.843 54.786 53.050 -0.178 0.000 0.856 438 N CB -0.014 38.181 38.487 -0.486 0.000 0.993 438 N HN 0.377 nan 8.380 nan 0.000 0.426 439 S N -2.697 112.938 115.700 -0.108 0.000 2.458 439 S HA 0.055 4.529 4.470 0.006 0.000 0.223 439 S C 1.739 176.320 174.600 -0.031 0.000 1.019 439 S CA 0.911 59.071 58.200 -0.065 0.000 0.937 439 S CB -0.335 62.820 63.200 -0.076 0.000 0.788 439 S HN 0.232 nan 8.310 nan 0.000 0.511 440 T N 0.930 115.468 114.554 -0.027 0.000 2.939 440 T HA 0.100 4.453 4.350 0.006 0.000 0.254 440 T C 1.711 176.440 174.700 0.048 0.000 1.041 440 T CA 1.053 63.152 62.100 -0.002 0.000 1.142 440 T CB -0.438 68.415 68.868 -0.025 0.000 0.874 440 T HN 0.534 nan 8.240 nan 0.000 0.452 441 C N 0.925 120.288 119.300 0.105 0.000 2.735 441 C HA 0.367 4.831 4.460 0.006 0.000 0.271 441 C C 1.317 176.428 174.990 0.201 0.000 1.281 441 C CA -1.099 58.028 59.018 0.182 0.000 1.719 441 C CB -0.886 27.013 27.740 0.264 0.000 2.024 441 C HN 0.405 nan 8.230 nan 0.000 0.566 442 R N 2.399 122.995 120.500 0.159 0.000 2.489 442 R HA 0.297 4.641 4.340 0.006 0.000 0.287 442 R C 0.428 176.659 176.300 -0.115 0.000 1.053 442 R CA 0.938 56.969 56.100 -0.115 0.000 1.036 442 R CB 0.544 30.743 30.300 -0.168 0.000 0.966 442 R HN 0.581 nan 8.270 nan 0.000 0.432 443 T N -0.651 113.817 114.554 -0.143 0.000 2.807 443 T HA 0.220 4.573 4.350 0.006 0.000 0.277 443 T C 0.507 175.211 174.700 0.008 0.000 1.006 443 T CA -0.872 61.190 62.100 -0.063 0.000 1.006 443 T CB 1.284 70.114 68.868 -0.063 0.000 1.274 443 T HN 0.482 nan 8.240 nan 0.000 0.569 444 D N 0.622 121.025 120.400 0.005 0.000 2.178 444 D HA -0.059 4.585 4.640 0.006 0.000 0.201 444 D C 2.179 178.524 176.300 0.075 0.000 0.980 444 D CA 1.870 55.911 54.000 0.067 0.000 0.842 444 D CB -0.132 40.681 40.800 0.022 0.000 0.948 444 D HN 0.660 nan 8.370 nan 0.000 0.472 445 S N -1.302 114.360 115.700 -0.063 0.000 2.492 445 S HA 0.373 4.846 4.470 0.006 0.000 0.218 445 S C 1.149 175.531 174.600 -0.363 0.000 1.016 445 S CA 0.530 58.645 58.200 -0.142 0.000 0.916 445 S CB 1.435 64.570 63.200 -0.107 0.000 0.791 445 S HN 0.299 nan 8.310 nan 0.000 0.513 446 G N 0.331 108.929 108.800 -0.336 0.000 2.725 446 G HA2 0.488 4.452 3.960 0.006 0.000 0.098 446 G HA3 0.488 4.452 3.960 0.006 0.000 0.098 446 G C -1.806 172.758 174.900 -0.561 0.000 1.188 446 G CA -0.726 44.111 45.100 -0.439 0.000 1.237 446 G HN 0.230 nan 8.290 nan 0.000 0.596 447 F N 0.960 120.898 119.950 -0.020 0.000 2.565 447 F HA 0.836 5.366 4.527 0.005 0.000 0.313 447 F C 0.432 176.206 175.800 -0.043 0.000 1.091 447 F CA -0.359 57.632 58.000 -0.014 0.000 0.915 447 F CB 2.631 41.610 39.000 -0.034 0.000 1.208 447 F HN 0.690 nan 8.300 nan 0.000 0.453 448 A N 1.214 124.128 122.820 0.156 0.000 2.413 448 A HA 0.909 5.232 4.320 0.006 0.000 0.307 448 A C -0.887 176.726 177.584 0.047 0.000 1.087 448 A CA -0.685 51.395 52.037 0.073 0.000 0.750 448 A CB 1.109 20.146 19.000 0.061 0.000 1.296 448 A HN 1.025 nan 8.150 nan 0.000 0.423 449 A N 0.198 122.991 122.820 -0.045 0.000 2.386 449 A HA 0.582 4.906 4.320 0.006 0.000 0.248 449 A C 0.351 177.863 177.584 -0.120 0.000 1.082 449 A CA 0.365 52.273 52.037 -0.214 0.000 0.789 449 A CB -0.098 18.602 19.000 -0.501 0.000 1.025 449 A HN 2.153 nan 8.150 nan 0.000 0.490 450 V N -0.449 119.388 119.914 -0.127 0.000 2.914 450 V HA 0.659 4.783 4.120 0.006 0.000 0.314 450 V C 0.807 176.940 176.094 0.065 0.000 1.084 450 V CA 0.122 62.456 62.300 0.058 0.000 0.963 450 V CB 1.214 33.096 31.823 0.098 0.000 1.025 450 V HN 1.288 nan 8.190 nan 0.000 0.432 451 S N 0.024 115.904 115.700 0.300 0.000 2.414 451 S HA 0.053 4.527 4.470 0.006 0.000 0.227 451 S C 0.518 175.219 174.600 0.168 0.000 1.022 451 S CA 1.061 59.472 58.200 0.352 0.000 0.958 451 S CB -0.146 63.238 63.200 0.306 0.000 0.797 451 S HN 0.936 nan 8.310 nan 0.000 0.493 452 D N 1.319 121.785 120.400 0.110 0.000 2.386 452 D HA 0.244 4.888 4.640 0.006 0.000 0.247 452 D C 0.814 177.135 176.300 0.036 0.000 1.336 452 D CA -0.320 53.719 54.000 0.066 0.000 0.976 452 D CB 2.093 42.921 40.800 0.047 0.000 1.257 452 D HN 0.101 nan 8.370 nan 0.000 0.570 453 V N 1.856 121.785 119.914 0.026 0.000 3.241 453 V HA 0.022 4.146 4.120 0.006 0.000 0.269 453 V C 1.055 177.131 176.094 -0.030 0.000 1.151 453 V CA 0.960 63.248 62.300 -0.019 0.000 1.158 453 V CB -0.499 31.290 31.823 -0.057 0.000 0.764 453 V HN 0.268 nan 8.190 nan 0.000 0.508 454 N N 0.461 119.145 118.700 -0.027 0.000 2.238 454 N HA 0.227 4.971 4.740 0.006 0.000 0.222 454 N C -0.032 175.455 175.510 -0.039 0.000 1.133 454 N CA -0.060 52.958 53.050 -0.052 0.000 0.854 454 N CB 0.162 38.571 38.487 -0.131 0.000 1.041 454 N HN 0.615 nan 8.380 nan 0.000 0.510 455 K N -0.360 120.029 120.400 -0.018 0.000 2.395 455 K HA 0.600 4.924 4.320 0.006 0.000 0.247 455 K C -0.819 175.779 176.600 -0.005 0.000 0.973 455 K CA -1.116 55.166 56.287 -0.010 0.000 0.828 455 K CB 1.892 34.392 32.500 -0.000 0.000 1.272 455 K HN 0.011 nan 8.250 nan 0.000 0.439 456 A N 1.636 124.455 122.820 -0.003 0.000 2.567 456 A HA 0.010 4.334 4.320 0.006 0.000 0.240 456 A C 0.135 177.720 177.584 0.002 0.000 1.053 456 A CA 0.625 52.661 52.037 -0.002 0.000 0.755 456 A CB -0.829 18.171 19.000 -0.001 0.000 0.978 456 A HN 1.029 nan 8.150 nan 0.000 0.507 457 N N 0.770 119.470 118.700 -0.001 0.000 2.753 457 N HA -0.250 4.494 4.740 0.006 0.000 0.251 457 N C 0.871 176.390 175.510 0.015 0.000 1.097 457 N CA 0.964 54.016 53.050 0.004 0.000 0.786 457 N CB -1.299 37.191 38.487 0.006 0.000 1.137 457 N HN 2.065 nan 8.380 nan 0.000 0.566 458 G N -1.174 107.633 108.800 0.012 0.000 2.148 458 G HA2 -0.025 3.938 3.960 0.006 0.000 0.254 458 G HA3 -0.025 3.938 3.960 0.006 0.000 0.254 458 G C 1.031 175.961 174.900 0.050 0.000 0.981 458 G CA 0.884 46.001 45.100 0.028 0.000 0.670 458 G HN 1.505 nan 8.290 nan 0.000 0.528 459 G N -1.207 107.615 108.800 0.037 0.000 2.779 459 G HA2 0.006 3.969 3.960 0.006 0.000 0.284 459 G HA3 0.006 3.969 3.960 0.006 0.000 0.284 459 G C 0.345 175.275 174.900 0.050 0.000 1.326 459 G CA 0.629 45.755 45.100 0.043 0.000 0.983 459 G HN 1.808 nan 8.290 nan 0.000 0.555 460 S N 1.071 116.817 115.700 0.077 0.000 2.503 460 S HA 0.627 5.101 4.470 0.006 0.000 0.301 460 S C -0.168 174.517 174.600 0.141 0.000 1.087 460 S CA -0.635 57.608 58.200 0.072 0.000 1.042 460 S CB 1.861 65.080 63.200 0.032 0.000 1.043 460 S HN 0.629 nan 8.310 nan 0.000 0.489 461 K N 1.567 122.035 120.400 0.113 0.000 2.174 461 K HA 0.342 4.665 4.320 0.006 0.000 0.275 461 K C -1.203 175.526 176.600 0.214 0.000 1.015 461 K CA -0.342 56.044 56.287 0.165 0.000 0.933 461 K CB 0.506 33.058 32.500 0.087 0.000 1.025 461 K HN 0.463 nan 8.250 nan 0.000 0.463 462 Y N 0.723 121.020 120.300 -0.005 0.000 2.320 462 Y HA 0.022 4.576 4.550 0.006 0.000 0.324 462 Y C 0.606 176.490 175.900 -0.027 0.000 1.190 462 Y CA -0.952 57.139 58.100 -0.016 0.000 1.215 462 Y CB 0.780 39.231 38.460 -0.016 0.000 1.221 462 Y HN 0.543 nan 8.280 nan 0.000 0.486 463 D N 2.585 123.043 120.400 0.096 0.000 2.845 463 D HA 0.040 4.683 4.640 0.006 0.000 0.235 463 D C -0.760 175.565 176.300 0.042 0.000 1.158 463 D CA 0.222 54.241 54.000 0.031 0.000 0.990 463 D CB -0.638 40.149 40.800 -0.022 0.000 1.094 463 D HN 0.514 nan 8.370 nan 0.000 0.486 464 N N 1.655 120.394 118.700 0.064 0.000 2.369 464 N HA 0.128 4.872 4.740 0.006 0.000 0.287 464 N C -1.844 173.646 175.510 -0.034 0.000 1.067 464 N CA -0.395 52.670 53.050 0.024 0.000 0.888 464 N CB 1.583 40.110 38.487 0.066 0.000 1.616 464 N HN 0.167 nan 8.380 nan 0.000 0.482 465 Q N 3.129 122.888 119.800 -0.069 0.000 2.533 465 Q HA 0.186 4.529 4.340 0.006 0.000 0.251 465 Q C -1.013 174.858 176.000 -0.214 0.000 0.966 465 Q CA -0.586 55.142 55.803 -0.124 0.000 0.714 465 Q CB 0.968 29.667 28.738 -0.064 0.000 1.284 465 Q HN 0.501 nan 8.270 nan 0.000 0.478 466 E N 0.946 120.898 120.200 -0.413 0.000 2.418 466 E HA -0.031 4.323 4.350 0.006 0.000 0.261 466 E C 0.977 177.245 176.600 -0.552 0.000 1.070 466 E CA 0.613 56.617 56.400 -0.660 0.000 0.931 466 E CB 1.295 30.077 29.700 -1.530 0.000 0.954 466 E HN 0.815 nan 8.360 nan 0.000 0.439 467 S N 2.044 117.543 115.700 -0.334 0.000 2.419 467 S HA -0.205 4.269 4.470 0.006 0.000 0.233 467 S C 1.619 176.244 174.600 0.041 0.000 1.016 467 S CA 1.164 59.340 58.200 -0.040 0.000 0.974 467 S CB -0.569 62.632 63.200 0.003 0.000 0.786 467 S HN 0.547 nan 8.310 nan 0.000 0.492 468 F N 1.188 121.174 119.950 0.060 0.000 2.722 468 F HA 0.317 4.847 4.527 0.006 0.000 0.298 468 F C 1.753 177.567 175.800 0.024 0.000 1.175 468 F CA -0.466 57.561 58.000 0.044 0.000 1.462 468 F CB -0.663 38.355 39.000 0.030 0.000 1.111 468 F HN 0.175 nan 8.300 nan 0.000 0.592 469 L N -0.006 121.233 121.223 0.026 0.000 2.072 469 L HA -0.096 4.247 4.340 0.006 0.000 0.205 469 L C 1.912 178.740 176.870 -0.071 0.000 1.079 469 L CA 2.003 56.793 54.840 -0.083 0.000 0.752 469 L CB -0.931 40.915 42.059 -0.354 0.000 0.906 469 L HN 0.191 nan 8.230 nan 0.000 0.436 470 F N 0.488 120.493 119.950 0.091 0.000 2.128 470 F HA -0.040 4.491 4.527 0.006 0.000 0.295 470 F C 2.710 178.643 175.800 0.222 0.000 1.100 470 F CA 1.228 59.337 58.000 0.181 0.000 1.260 470 F CB -0.661 38.420 39.000 0.136 0.000 1.009 470 F HN 0.165 nan 8.300 nan 0.000 0.476 471 A N -0.316 122.703 122.820 0.331 0.000 1.897 471 A HA -0.094 4.229 4.320 0.006 0.000 0.215 471 A C 1.952 179.521 177.584 -0.024 0.000 1.181 471 A CA 1.704 53.816 52.037 0.125 0.000 0.620 471 A CB -0.382 18.629 19.000 0.018 0.000 0.821 471 A HN 0.420 nan 8.150 nan 0.000 0.443 472 E N -1.053 119.185 120.200 0.063 0.000 2.280 472 E HA 0.058 4.412 4.350 0.006 0.000 0.197 472 E C 1.949 178.622 176.600 0.122 0.000 0.913 472 E CA 0.558 56.967 56.400 0.014 0.000 0.995 472 E CB -0.218 29.580 29.700 0.163 0.000 0.991 472 E HN 0.211 nan 8.360 nan 0.000 0.484 473 V N 2.284 122.324 119.914 0.210 0.000 2.252 473 V HA -0.309 3.814 4.120 0.006 0.000 0.249 473 V C 2.432 178.646 176.094 0.200 0.000 1.056 473 V CA 1.732 64.171 62.300 0.232 0.000 1.022 473 V CB -0.434 31.503 31.823 0.189 0.000 0.641 473 V HN 0.326 nan 8.190 nan 0.000 0.445 474 M N -0.574 119.126 119.600 0.166 0.000 2.175 474 M HA -0.130 4.354 4.480 0.006 0.000 0.264 474 M C 2.166 178.524 176.300 0.096 0.000 1.063 474 M CA 1.668 57.081 55.300 0.188 0.000 1.119 474 M CB -1.084 31.733 32.600 0.362 0.000 1.377 474 M HN 0.387 nan 8.290 nan 0.000 0.415 475 K N -0.071 120.323 120.400 -0.009 0.000 2.007 475 K HA -0.151 4.173 4.320 0.006 0.000 0.206 475 K C 1.995 178.500 176.600 -0.160 0.000 1.047 475 K CA 1.408 57.609 56.287 -0.144 0.000 0.937 475 K CB -0.231 32.077 32.500 -0.320 0.000 0.718 475 K HN 0.219 nan 8.250 nan 0.000 0.438 476 Y N 0.881 121.106 120.300 -0.126 0.000 2.207 476 Y HA -0.211 4.342 4.550 0.006 0.000 0.287 476 Y C 2.659 178.516 175.900 -0.072 0.000 1.156 476 Y CA 1.113 59.052 58.100 -0.268 0.000 1.182 476 Y CB 0.055 38.402 38.460 -0.188 0.000 0.979 476 Y HN 0.155 nan 8.280 nan 0.000 0.521 477 S N -0.897 114.924 115.700 0.202 0.000 2.383 477 S HA -0.214 4.260 4.470 0.006 0.000 0.227 477 S C 1.658 176.391 174.600 0.222 0.000 1.026 477 S CA 1.210 59.532 58.200 0.203 0.000 0.981 477 S CB -0.527 62.713 63.200 0.067 0.000 0.818 477 S HN 0.503 nan 8.310 nan 0.000 0.472 478 Y N 2.052 122.363 120.300 0.018 0.000 2.184 478 Y HA -0.039 4.514 4.550 0.005 0.000 0.290 478 Y C 1.779 177.732 175.900 0.089 0.000 1.129 478 Y CA 1.001 59.117 58.100 0.027 0.000 1.144 478 Y CB -0.579 37.843 38.460 -0.064 0.000 0.995 478 Y HN 0.075 nan 8.280 nan 0.000 0.513 479 L N 0.591 121.799 121.223 -0.025 0.000 2.127 479 L HA -0.180 4.163 4.340 0.006 0.000 0.211 479 L C 2.665 179.614 176.870 0.131 0.000 1.089 479 L CA 1.897 56.724 54.840 -0.021 0.000 0.757 479 L CB -1.631 40.362 42.059 -0.109 0.000 0.899 479 L HN 0.354 nan 8.230 nan 0.000 0.434 480 A N -1.417 121.492 122.820 0.148 0.000 2.070 480 A HA -0.198 4.126 4.320 0.006 0.000 0.220 480 A C 1.624 179.011 177.584 -0.328 0.000 1.159 480 A CA 1.756 53.814 52.037 0.035 0.000 0.656 480 A CB -0.727 18.224 19.000 -0.081 0.000 0.800 480 A HN 0.626 nan 8.150 nan 0.000 0.453 481 H N -1.242 117.813 119.070 -0.025 0.000 3.058 481 H HA 0.237 4.797 4.556 0.006 0.000 0.266 481 H C 0.863 176.092 175.328 -0.165 0.000 1.135 481 H CA 0.283 56.274 56.048 -0.095 0.000 1.174 481 H CB 0.363 30.059 29.762 -0.111 0.000 1.581 481 H HN 0.483 nan 8.280 nan 0.000 0.553 482 S N 0.660 116.251 115.700 -0.181 0.000 2.693 482 S HA 0.185 4.658 4.470 0.006 0.000 0.276 482 S C 0.392 174.946 174.600 -0.077 0.000 1.192 482 S CA -1.105 56.931 58.200 -0.272 0.000 0.994 482 S CB 1.570 64.370 63.200 -0.667 0.000 1.012 482 S HN 0.478 nan 8.310 nan 0.000 0.550 483 E N 0.128 120.305 120.200 -0.038 0.000 2.408 483 E HA 0.157 4.511 4.350 0.006 0.000 0.259 483 E C -0.539 176.054 176.600 -0.011 0.000 1.110 483 E CA -0.673 55.720 56.400 -0.013 0.000 0.929 483 E CB 0.190 29.884 29.700 -0.008 0.000 0.971 483 E HN 0.596 nan 8.360 nan 0.000 0.438 484 D N 0.293 120.670 120.400 -0.038 0.000 2.400 484 D HA 0.325 4.969 4.640 0.006 0.000 0.238 484 D C -1.006 175.194 176.300 -0.167 0.000 1.157 484 D CA 0.589 54.549 54.000 -0.068 0.000 0.889 484 D CB 0.961 41.718 40.800 -0.070 0.000 1.199 484 D HN 0.651 nan 8.370 nan 0.000 0.436 485 A N 1.476 124.137 122.820 -0.264 0.000 2.564 485 A HA 0.625 4.949 4.320 0.006 0.000 0.291 485 A C 0.447 177.731 177.584 -0.500 0.000 1.102 485 A CA -0.011 51.675 52.037 -0.586 0.000 0.660 485 A CB 0.458 18.695 19.000 -1.273 0.000 1.283 485 A HN 0.505 nan 8.150 nan 0.000 0.430 486 A N -0.616 121.867 122.820 -0.563 0.000 1.933 486 A HA 0.012 4.336 4.320 0.006 0.000 0.218 486 A C 1.549 179.042 177.584 -0.151 0.000 1.175 486 A CA 2.167 54.068 52.037 -0.225 0.000 0.628 486 A CB -1.005 17.944 19.000 -0.085 0.000 0.814 486 A HN 1.806 nan 8.150 nan 0.000 0.444 487 W N 0.216 121.345 121.300 -0.285 0.000 2.825 487 W HA 0.184 4.847 4.660 0.005 0.000 0.243 487 W C 0.355 176.893 176.519 0.032 0.000 1.293 487 W CA -0.113 56.965 57.345 -0.444 0.000 1.403 487 W CB -0.599 28.522 29.460 -0.565 0.000 1.134 487 W HN 0.122 nan 8.180 nan 0.000 0.666 488 Q N 1.451 121.430 119.800 0.299 0.000 2.327 488 Q HA 0.175 4.518 4.340 0.006 0.000 0.254 488 Q C 0.250 176.459 176.000 0.350 0.000 0.952 488 Q CA -0.316 55.724 55.803 0.395 0.000 0.884 488 Q CB 2.268 31.127 28.738 0.201 0.000 1.224 488 Q HN -0.069 nan 8.270 nan 0.000 0.422 489 V N 3.348 123.497 119.914 0.391 0.000 2.872 489 V HA -0.063 4.061 4.120 0.006 0.000 0.307 489 V C 0.465 176.635 176.094 0.125 0.000 1.072 489 V CA 0.393 62.858 62.300 0.275 0.000 1.148 489 V CB 0.747 32.643 31.823 0.122 0.000 0.954 489 V HN 0.662 nan 8.190 nan 0.000 0.490 490 Q N 2.787 122.670 119.800 0.138 0.000 2.458 490 Q HA 0.538 4.881 4.340 0.006 0.000 0.282 490 Q C -0.881 175.161 176.000 0.071 0.000 1.106 490 Q CA -0.997 54.849 55.803 0.071 0.000 0.814 490 Q CB 2.482 31.263 28.738 0.072 0.000 1.425 490 Q HN 0.616 nan 8.270 nan 0.000 0.437 491 K N -0.070 120.351 120.400 0.035 0.000 2.090 491 K HA 0.547 4.870 4.320 0.006 0.000 0.250 491 K C 0.749 177.379 176.600 0.050 0.000 1.004 491 K CA 0.272 56.583 56.287 0.040 0.000 0.919 491 K CB 0.343 32.850 32.500 0.013 0.000 1.045 491 K HN 0.813 nan 8.250 nan 0.000 0.471 492 G N 0.653 109.488 108.800 0.059 0.000 2.614 492 G HA2 -0.350 3.614 3.960 0.006 0.000 0.303 492 G HA3 -0.350 3.614 3.960 0.006 0.000 0.303 492 G C 0.643 175.581 174.900 0.064 0.000 1.270 492 G CA 0.165 45.302 45.100 0.061 0.000 0.988 492 G HN 0.782 nan 8.290 nan 0.000 0.551 493 G N -0.435 108.393 108.800 0.047 0.000 3.448 493 G HA2 0.442 4.406 3.960 0.006 0.000 0.261 493 G HA3 0.442 4.406 3.960 0.006 0.000 0.261 493 G C 1.070 175.982 174.900 0.019 0.000 1.173 493 G CA 0.913 46.032 45.100 0.031 0.000 0.835 493 G HN 0.622 nan 8.290 nan 0.000 0.534 494 K N 0.167 120.586 120.400 0.031 0.000 2.487 494 K HA 0.034 4.358 4.320 0.006 0.000 0.192 494 K C 0.159 176.787 176.600 0.047 0.000 1.027 494 K CA -0.180 56.124 56.287 0.028 0.000 1.054 494 K CB 0.100 32.615 32.500 0.025 0.000 0.824 494 K HN 0.281 nan 8.250 nan 0.000 0.510 495 N N 0.863 119.602 118.700 0.065 0.000 2.468 495 N HA -0.042 4.702 4.740 0.006 0.000 0.265 495 N C 0.760 176.313 175.510 0.072 0.000 1.199 495 N CA 0.177 53.289 53.050 0.104 0.000 0.928 495 N CB 1.035 39.602 38.487 0.133 0.000 1.059 495 N HN 0.083 nan 8.380 nan 0.000 0.467 496 T N -1.244 113.385 114.554 0.126 0.000 2.985 496 T HA 0.255 4.609 4.350 0.006 0.000 0.254 496 T C -0.041 174.646 174.700 -0.021 0.000 1.021 496 T CA 0.127 62.257 62.100 0.049 0.000 0.957 496 T CB 0.060 68.988 68.868 0.100 0.000 1.047 496 T HN 0.177 nan 8.240 nan 0.000 0.511 497 F N 0.702 120.686 119.950 0.057 0.000 2.588 497 F HA 0.727 5.258 4.527 0.007 0.000 0.314 497 F C -0.745 175.106 175.800 0.084 0.000 1.069 497 F CA -1.367 56.662 58.000 0.048 0.000 0.931 497 F CB 2.421 41.437 39.000 0.028 0.000 1.260 497 F HN -0.103 nan 8.300 nan 0.000 0.465 498 V N 3.581 123.630 119.914 0.224 0.000 2.638 498 V HA 0.495 4.619 4.120 0.006 0.000 0.306 498 V C -1.580 174.606 176.094 0.155 0.000 1.052 498 V CA -0.688 61.748 62.300 0.227 0.000 0.885 498 V CB 1.473 33.390 31.823 0.156 0.000 0.999 498 V HN 0.575 nan 8.190 nan 0.000 0.424 499 Y N 6.641 127.105 120.300 0.275 0.000 2.335 499 Y HA 0.331 4.885 4.550 0.006 0.000 0.331 499 Y C 1.102 177.129 175.900 0.212 0.000 1.094 499 Y CA 0.030 58.289 58.100 0.265 0.000 1.253 499 Y CB 0.716 39.383 38.460 0.344 0.000 1.203 499 Y HN 0.842 nan 8.280 nan 0.000 0.508 500 N N 0.402 119.280 118.700 0.298 0.000 2.322 500 N HA -0.047 4.697 4.740 0.006 0.000 0.270 500 N C 0.935 176.712 175.510 0.445 0.000 1.286 500 N CA 0.249 53.480 53.050 0.301 0.000 0.948 500 N CB 0.632 39.295 38.487 0.293 0.000 1.164 500 N HN 0.639 nan 8.380 nan 0.000 0.551 501 T N -1.242 113.633 114.554 0.534 0.000 3.113 501 T HA -0.087 4.267 4.350 0.006 0.000 0.263 501 T C 0.735 175.564 174.700 0.216 0.000 1.143 501 T CA 0.914 63.228 62.100 0.357 0.000 1.090 501 T CB -0.250 68.734 68.868 0.193 0.000 0.922 501 T HN 0.626 nan 8.240 nan 0.000 0.521 502 E N 0.020 120.323 120.200 0.171 0.000 2.496 502 E HA 0.563 4.916 4.350 0.006 0.000 0.200 502 E C 0.737 177.235 176.600 -0.170 0.000 1.016 502 E CA 0.454 56.864 56.400 0.018 0.000 0.962 502 E CB -0.274 29.443 29.700 0.028 0.000 1.071 502 E HN 0.303 nan 8.360 nan 0.000 0.457 503 A N 0.755 123.614 122.820 0.063 0.000 2.905 503 A HA -0.201 4.123 4.320 0.006 0.000 0.260 503 A C -0.569 177.033 177.584 0.029 0.000 1.398 503 A CA 0.945 53.011 52.037 0.047 0.000 0.840 503 A CB -2.397 16.385 19.000 -0.363 0.000 1.059 503 A HN 0.456 nan 8.150 nan 0.000 0.647 504 H N -0.576 118.615 119.070 0.202 0.000 2.597 504 H HA 0.396 4.955 4.556 0.006 0.000 0.303 504 H C -2.823 172.477 175.328 -0.046 0.000 1.057 504 H CA -2.024 54.063 56.048 0.066 0.000 1.261 504 H CB 0.758 30.559 29.762 0.065 0.000 1.397 504 H HN 0.243 nan 8.280 nan 0.000 0.461 505 P HA 0.029 nan 4.420 nan 0.000 0.270 505 P C -0.102 177.287 177.300 0.149 0.000 1.242 505 P CA 0.040 62.926 63.100 -0.357 0.000 0.768 505 P CB 0.487 31.877 31.700 -0.518 0.000 0.820 506 I N 2.022 122.683 120.570 0.151 0.000 2.412 506 I HA 0.203 4.376 4.170 0.006 0.000 0.296 506 I C 0.908 177.007 176.117 -0.030 0.000 0.987 506 I CA -0.612 60.760 61.300 0.121 0.000 1.180 506 I CB 1.500 39.525 38.000 0.042 0.000 1.340 506 I HN 0.240 nan 8.210 nan 0.000 0.455 507 S N 5.286 120.807 115.700 -0.299 0.000 2.562 507 S HA 0.287 4.761 4.470 0.006 0.000 0.281 507 S C 0.234 174.678 174.600 -0.260 0.000 1.333 507 S CA -0.643 57.118 58.200 -0.732 0.000 1.052 507 S CB 0.541 63.393 63.200 -0.580 0.000 0.884 507 S HN 0.404 nan 8.310 nan 0.000 0.506 508 V N 3.126 122.834 119.914 -0.343 0.000 3.185 508 V HA 0.717 4.841 4.120 0.006 0.000 0.305 508 V C 0.869 176.629 176.094 -0.558 0.000 1.090 508 V CA -0.585 61.498 62.300 -0.361 0.000 1.107 508 V CB -0.462 31.194 31.823 -0.279 0.000 1.061 508 V HN 1.123 nan 8.190 nan 0.000 0.480 509 A N 2.968 125.191 122.820 -0.995 0.000 2.507 509 A HA 0.557 4.881 4.320 0.006 0.000 0.235 509 A C 0.788 178.164 177.584 -0.348 0.000 1.070 509 A CA 0.092 51.697 52.037 -0.720 0.000 0.768 509 A CB -0.315 18.247 19.000 -0.729 0.000 1.011 509 A HN 1.220 nan 8.150 nan 0.000 0.502 510 R N 0.000 120.368 120.500 -0.219 0.000 2.786 510 R HA 0.000 4.344 4.340 0.006 0.000 0.208 510 R CA 0.000 56.014 56.100 -0.143 0.000 0.921 510 R CB 0.000 30.217 30.300 -0.138 0.000 0.687 510 R HN 0.000 nan 8.270 nan 0.000 0.535