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 3ds9_1_A DATA FIRST_RESID 3 DATA SEQUENCE FVNKQFNYKD PVNGVDIAYI KIPNAXXMQP VKAFKIHNKI WVIPERDTFT DATA SEQUENCE NPEEGDLNPP PEAKQVPVSY YDSTYLSTDN EKDNYLKGVT KLFERIYSTD DATA SEQUENCE LGRMLLTSIV RGIPFWGGST IDTELKVIDT NCINVIQPDG SYRSEELNLV DATA SEQUENCE IIGPSADIIQ FECKSFGHEV LNLTRNGYGS TQYIRFSPDF TFGFEEXXXX DATA SEQUENCE XXXXXXXAGK FATDPAVTLA HELIHAGHRL YGIAINPNRV FKVNTNAXXX DATA SEQUENCE XSGLEVSFEE LRTFGGHDAK FIDSLQENEF RLYYYNKFKD IASTLNKAKS DATA SEQUENCE IVGTTASLQY MKNVFKEKYL LSEDTSGKFS VDKLKFDKLY KMLTEIYTED DATA SEQUENCE NFVKFFKVLN RKTYLNFDKA VFKINIVPKV NYTIYDGFNL RNTNLAANFN DATA SEQUENCE GQNTEINNMN FTKLK 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.675 175.800 -0.208 0.000 0.967 3 F CA 0.000 57.594 58.000 -0.677 0.000 1.383 3 F CB 0.000 38.433 39.000 -0.945 0.000 1.145 4 V N 5.048 124.892 119.914 -0.116 0.000 2.408 4 V HA 0.167 4.290 4.120 0.005 0.000 0.267 4 V C 0.858 176.856 176.094 -0.160 0.000 1.047 4 V CA -0.107 62.103 62.300 -0.150 0.000 0.937 4 V CB 0.754 32.568 31.823 -0.015 0.000 0.999 4 V HN 0.356 nan 8.190 nan 0.000 0.472 5 N N 4.191 122.765 118.700 -0.211 0.000 2.036 5 N HA -0.189 4.553 4.740 0.005 0.000 0.199 5 N C 0.549 175.908 175.510 -0.252 0.000 1.036 5 N CA 1.646 54.565 53.050 -0.218 0.000 0.870 5 N CB -0.061 38.292 38.487 -0.223 0.000 1.055 5 N HN 0.626 nan 8.380 nan 0.000 0.436 6 K N 0.380 120.543 120.400 -0.394 0.000 2.340 6 K HA 0.280 4.603 4.320 0.005 0.000 0.244 6 K C -0.466 175.823 176.600 -0.518 0.000 0.973 6 K CA -0.641 55.298 56.287 -0.581 0.000 0.828 6 K CB 1.574 33.458 32.500 -1.027 0.000 1.226 6 K HN -0.065 nan 8.250 nan 0.000 0.437 7 Q N 2.130 121.718 119.800 -0.354 0.000 3.027 7 Q HA 0.166 4.509 4.340 0.005 0.000 0.260 7 Q C -0.681 175.227 176.000 -0.153 0.000 1.379 7 Q CA 0.024 55.718 55.803 -0.181 0.000 1.038 7 Q CB -0.667 28.014 28.738 -0.095 0.000 1.578 7 Q HN 0.330 nan 8.270 nan 0.000 0.571 8 F N 1.679 121.610 119.950 -0.032 0.000 2.607 8 F HA -0.027 4.492 4.527 -0.013 0.000 0.374 8 F C 1.146 176.914 175.800 -0.053 0.000 1.104 8 F CA 0.410 58.394 58.000 -0.028 0.000 1.296 8 F CB 0.309 39.268 39.000 -0.068 0.000 1.085 8 F HN 0.158 nan 8.300 nan 0.000 0.584 9 N N 2.595 121.414 118.700 0.199 0.000 2.456 9 N HA 0.028 4.771 4.740 0.005 0.000 0.296 9 N C 0.699 176.312 175.510 0.171 0.000 1.102 9 N CA -0.590 52.544 53.050 0.140 0.000 0.924 9 N CB 0.829 39.390 38.487 0.124 0.000 1.186 9 N HN 0.640 nan 8.380 nan 0.000 0.492 10 Y N 2.339 122.643 120.300 0.006 0.000 2.207 10 Y HA -0.206 4.356 4.550 0.020 0.000 0.287 10 Y C 2.128 178.188 175.900 0.267 0.000 1.156 10 Y CA 1.754 59.900 58.100 0.078 0.000 1.182 10 Y CB 0.236 38.722 38.460 0.044 0.000 0.979 10 Y HN 0.462 nan 8.280 nan 0.000 0.521 11 K N 0.225 120.727 120.400 0.171 0.000 2.487 11 K HA -0.015 4.308 4.320 0.005 0.000 0.192 11 K C -0.611 176.033 176.600 0.074 0.000 1.027 11 K CA 0.395 56.736 56.287 0.090 0.000 1.054 11 K CB -0.689 31.891 32.500 0.133 0.000 0.824 11 K HN 0.194 nan 8.250 nan 0.000 0.510 12 D N 4.026 124.505 120.400 0.132 0.000 2.525 12 D HA 0.081 4.724 4.640 0.005 0.000 0.235 12 D C -2.250 174.092 176.300 0.069 0.000 1.137 12 D CA -1.159 52.922 54.000 0.136 0.000 0.868 12 D CB 0.404 41.357 40.800 0.254 0.000 1.180 12 D HN 0.137 nan 8.370 nan 0.000 0.465 13 P HA -0.011 nan 4.420 nan 0.000 0.268 13 P C -0.238 177.064 177.300 0.002 0.000 1.205 13 P CA -0.470 62.644 63.100 0.023 0.000 0.771 13 P CB 0.432 32.148 31.700 0.027 0.000 0.858 14 V N 0.204 120.109 119.914 -0.015 0.000 2.872 14 V HA 0.200 4.323 4.120 0.005 0.000 0.307 14 V C 0.819 176.907 176.094 -0.010 0.000 1.072 14 V CA 0.164 62.442 62.300 -0.036 0.000 1.148 14 V CB 0.274 32.108 31.823 0.019 0.000 0.954 14 V HN 0.730 nan 8.190 nan 0.000 0.490 15 N N 0.803 119.495 118.700 -0.012 0.000 2.116 15 N HA 0.301 5.044 4.740 0.005 0.000 0.230 15 N C 1.077 176.591 175.510 0.005 0.000 1.326 15 N CA 0.313 53.364 53.050 0.002 0.000 0.867 15 N CB 0.704 39.199 38.487 0.014 0.000 1.174 15 N HN 1.649 nan 8.380 nan 0.000 0.506 16 G N -0.471 108.334 108.800 0.008 0.000 2.196 16 G HA2 -0.326 3.637 3.960 0.005 0.000 0.268 16 G HA3 -0.326 3.637 3.960 0.005 0.000 0.268 16 G C 0.548 175.484 174.900 0.060 0.000 0.975 16 G CA 1.013 46.127 45.100 0.023 0.000 0.648 16 G HN 0.294 nan 8.290 nan 0.000 0.538 17 V N 0.486 120.435 119.914 0.058 0.000 3.050 17 V HA 0.204 4.327 4.120 0.005 0.000 0.223 17 V C 1.952 178.080 176.094 0.056 0.000 1.162 17 V CA 1.913 64.254 62.300 0.067 0.000 1.247 17 V CB 0.198 32.034 31.823 0.022 0.000 1.125 17 V HN 0.448 nan 8.190 nan 0.000 0.508 18 D N -0.804 119.576 120.400 -0.033 0.000 2.441 18 D HA 0.194 4.836 4.640 0.005 0.000 0.210 18 D C 0.276 176.411 176.300 -0.276 0.000 1.102 18 D CA 0.244 54.118 54.000 -0.209 0.000 0.840 18 D CB 0.372 41.121 40.800 -0.086 0.000 0.990 18 D HN 0.410 nan 8.370 nan 0.000 0.505 19 I N 0.845 121.324 120.570 -0.152 0.000 2.447 19 I HA 0.696 4.869 4.170 0.005 0.000 0.287 19 I C -0.769 175.225 176.117 -0.204 0.000 1.023 19 I CA -0.895 60.203 61.300 -0.335 0.000 1.083 19 I CB 1.919 39.763 38.000 -0.260 0.000 1.245 19 I HN 0.076 nan 8.210 nan 0.000 0.434 20 A N 4.927 127.594 122.820 -0.255 0.000 2.608 20 A HA 0.666 4.989 4.320 0.005 0.000 0.292 20 A C -2.035 175.416 177.584 -0.222 0.000 1.066 20 A CA -0.497 51.474 52.037 -0.111 0.000 0.676 20 A CB 1.045 20.073 19.000 0.047 0.000 1.277 20 A HN 0.510 nan 8.150 nan 0.000 0.413 21 Y N 0.961 121.190 120.300 -0.118 0.000 2.336 21 Y HA 0.568 5.113 4.550 -0.009 0.000 0.335 21 Y C 0.732 176.600 175.900 -0.053 0.000 1.046 21 Y CA 0.444 58.489 58.100 -0.093 0.000 1.198 21 Y CB 1.127 39.542 38.460 -0.074 0.000 1.182 21 Y HN 0.690 nan 8.280 nan 0.000 0.502 22 I N -0.129 120.454 120.570 0.023 0.000 3.042 22 I HA 0.726 4.899 4.170 0.005 0.000 0.310 22 I C -1.514 174.562 176.117 -0.069 0.000 1.117 22 I CA -1.365 59.914 61.300 -0.035 0.000 1.003 22 I CB 2.740 40.588 38.000 -0.254 0.000 1.228 22 I HN 0.353 nan 8.210 nan 0.000 0.443 23 K N 3.597 123.913 120.400 -0.140 0.000 2.316 23 K HA 0.658 4.981 4.320 0.005 0.000 0.251 23 K C -1.183 175.287 176.600 -0.216 0.000 0.934 23 K CA -0.620 55.528 56.287 -0.232 0.000 0.802 23 K CB 2.780 35.067 32.500 -0.355 0.000 1.171 23 K HN 0.511 nan 8.250 nan 0.000 0.426 24 I N 3.529 123.990 120.570 -0.182 0.000 2.488 24 I HA 0.286 4.458 4.170 0.005 0.000 0.299 24 I C -2.091 173.897 176.117 -0.215 0.000 0.984 24 I CA -2.579 58.661 61.300 -0.100 0.000 1.250 24 I CB 1.528 39.539 38.000 0.017 0.000 1.389 24 I HN 0.311 nan 8.210 nan 0.000 0.488 25 P HA 0.064 nan 4.420 nan 0.000 0.266 25 P C -1.018 175.894 177.300 -0.647 0.000 1.195 25 P CA 0.181 62.953 63.100 -0.547 0.000 0.768 25 P CB 0.223 31.485 31.700 -0.730 0.000 0.838 26 N N 0.135 118.605 118.700 -0.384 0.000 3.403 26 N HA 0.330 5.073 4.740 0.005 0.000 0.154 26 N C -1.122 174.307 175.510 -0.136 0.000 1.072 26 N CA -0.478 52.434 53.050 -0.231 0.000 2.513 26 N CB -0.567 37.870 38.487 -0.083 0.000 1.437 26 N HN 0.330 nan 8.380 nan 0.000 0.744 31 Q N 2.483 122.312 119.800 0.048 0.000 2.421 31 Q HA 0.545 4.888 4.340 0.005 0.000 0.255 31 Q C -2.410 173.594 176.000 0.006 0.000 1.013 31 Q CA -0.599 55.228 55.803 0.040 0.000 0.895 31 Q CB 0.500 29.280 28.738 0.069 0.000 1.271 31 Q HN 0.419 nan 8.270 nan 0.000 0.460 32 P HA 0.017 nan 4.420 nan 0.000 0.268 32 P C -1.263 176.154 177.300 0.194 0.000 1.205 32 P CA -0.138 63.033 63.100 0.119 0.000 0.771 32 P CB 0.535 32.373 31.700 0.230 0.000 0.858 33 V N -0.157 119.784 119.914 0.045 0.000 2.628 33 V HA 0.493 4.616 4.120 0.005 0.000 0.306 33 V C 0.028 175.967 176.094 -0.259 0.000 1.045 33 V CA -1.329 60.958 62.300 -0.022 0.000 0.905 33 V CB 1.749 33.464 31.823 -0.180 0.000 0.997 33 V HN 0.321 nan 8.190 nan 0.000 0.436 34 K N 2.254 122.327 120.400 -0.546 0.000 2.416 34 K HA 0.624 4.947 4.320 0.005 0.000 0.283 34 K C -0.121 176.255 176.600 -0.373 0.000 1.037 34 K CA 0.438 56.202 56.287 -0.871 0.000 0.995 34 K CB 0.643 32.589 32.500 -0.924 0.000 0.938 34 K HN 1.183 nan 8.250 nan 0.000 0.475 35 A N 4.051 126.594 122.820 -0.461 0.000 2.515 35 A HA 0.729 5.052 4.320 0.005 0.000 0.296 35 A C -1.664 175.726 177.584 -0.323 0.000 1.094 35 A CA -0.789 51.191 52.037 -0.095 0.000 0.718 35 A CB 0.801 19.862 19.000 0.102 0.000 1.307 35 A HN 0.566 nan 8.150 nan 0.000 0.408 36 F N 0.562 120.530 119.950 0.030 0.000 2.518 36 F HA 0.486 5.017 4.527 0.006 0.000 0.323 36 F C 0.385 175.821 175.800 -0.607 0.000 1.129 36 F CA -0.579 57.150 58.000 -0.453 0.000 0.920 36 F CB 2.360 40.929 39.000 -0.718 0.000 1.160 36 F HN 0.544 nan 8.300 nan 0.000 0.440 37 K N 4.924 124.733 120.400 -0.984 0.000 2.219 37 K HA 0.306 4.629 4.320 0.005 0.000 0.280 37 K C 1.009 177.300 176.600 -0.515 0.000 1.104 37 K CA -0.108 55.415 56.287 -1.274 0.000 0.925 37 K CB 0.184 31.658 32.500 -1.710 0.000 1.261 37 K HN 0.876 nan 8.250 nan 0.000 0.445 38 I N -0.016 120.356 120.570 -0.331 0.000 3.059 38 I HA 0.138 4.311 4.170 0.005 0.000 0.270 38 I C 0.159 176.151 176.117 -0.208 0.000 1.238 38 I CA 0.190 61.427 61.300 -0.105 0.000 1.478 38 I CB -0.065 37.853 38.000 -0.138 0.000 1.097 38 I HN 0.542 nan 8.210 nan 0.000 0.455 39 H N 0.437 119.253 119.070 -0.422 0.000 3.024 39 H HA 0.314 4.873 4.556 0.006 0.000 0.324 39 H C -0.690 174.435 175.328 -0.339 0.000 1.347 39 H CA -0.822 54.935 56.048 -0.485 0.000 1.182 39 H CB 0.887 30.177 29.762 -0.786 0.000 1.889 39 H HN 0.087 nan 8.280 nan 0.000 0.528 40 N N 2.968 121.323 118.700 -0.576 0.000 2.223 40 N HA -0.057 4.686 4.740 0.005 0.000 0.271 40 N C -0.255 175.280 175.510 0.041 0.000 1.315 40 N CA 1.228 54.142 53.050 -0.227 0.000 0.835 40 N CB 0.202 38.542 38.487 -0.245 0.000 1.066 40 N HN 0.670 nan 8.380 nan 0.000 0.486 41 K N 0.978 121.417 120.400 0.066 0.000 3.547 41 K HA -0.187 4.135 4.320 0.005 0.000 0.309 41 K C -0.549 176.171 176.600 0.199 0.000 1.324 41 K CA 0.955 57.342 56.287 0.166 0.000 0.988 41 K CB -2.082 30.511 32.500 0.154 0.000 1.261 41 K HN 0.638 nan 8.250 nan 0.000 0.444 42 I N 0.129 120.760 120.570 0.102 0.000 2.439 42 I HA 0.348 4.521 4.170 0.005 0.000 0.285 42 I C -0.431 175.662 176.117 -0.040 0.000 1.021 42 I CA -0.717 60.638 61.300 0.091 0.000 1.091 42 I CB 1.104 39.129 38.000 0.041 0.000 1.242 42 I HN -0.083 nan 8.210 nan 0.000 0.439 43 W N 5.075 126.369 121.300 -0.010 0.000 2.706 43 W HA 0.688 5.346 4.660 -0.004 0.000 0.346 43 W C -0.768 175.783 176.519 0.054 0.000 1.071 43 W CA -0.711 56.635 57.345 0.002 0.000 1.206 43 W CB 1.727 31.183 29.460 -0.005 0.000 1.413 43 W HN -0.019 nan 8.180 nan 0.000 0.542 44 V N 3.901 124.016 119.914 0.335 0.000 2.487 44 V HA 0.459 4.581 4.120 0.005 0.000 0.298 44 V C -0.454 175.880 176.094 0.401 0.000 1.028 44 V CA -0.966 61.539 62.300 0.341 0.000 0.860 44 V CB 1.458 33.445 31.823 0.273 0.000 0.991 44 V HN 0.342 nan 8.190 nan 0.000 0.427 45 I N 6.665 127.444 120.570 0.349 0.000 2.405 45 I HA 0.343 4.515 4.170 0.005 0.000 0.280 45 I C -2.357 173.851 176.117 0.153 0.000 1.027 45 I CA -1.803 59.662 61.300 0.275 0.000 1.161 45 I CB 2.270 40.407 38.000 0.227 0.000 1.300 45 I HN 0.442 nan 8.210 nan 0.000 0.463 46 P HA 0.165 nan 4.420 nan 0.000 0.226 46 P C -0.697 176.443 177.300 -0.267 0.000 1.783 46 P CA 0.219 63.152 63.100 -0.277 0.000 0.980 46 P CB 0.034 31.689 31.700 -0.074 0.000 1.967 47 E N 0.947 121.047 120.200 -0.167 0.000 2.367 47 E HA 0.330 4.683 4.350 0.005 0.000 0.273 47 E C 0.017 176.587 176.600 -0.050 0.000 0.903 47 E CA -0.969 55.409 56.400 -0.037 0.000 0.764 47 E CB 1.793 31.644 29.700 0.251 0.000 1.252 47 E HN 0.070 nan 8.360 nan 0.000 0.446 48 R N 1.299 121.751 120.500 -0.080 0.000 2.570 48 R HA 0.012 4.355 4.340 0.005 0.000 0.277 48 R C -0.001 176.250 176.300 -0.082 0.000 1.039 48 R CA -0.080 55.983 56.100 -0.062 0.000 1.065 48 R CB -0.034 30.220 30.300 -0.077 0.000 0.964 48 R HN 0.418 nan 8.270 nan 0.000 0.428 49 D N 2.053 122.435 120.400 -0.029 0.000 2.416 49 D HA -0.013 4.630 4.640 0.005 0.000 0.240 49 D C 0.319 176.453 176.300 -0.276 0.000 1.250 49 D CA 0.071 54.035 54.000 -0.061 0.000 0.967 49 D CB 0.306 41.152 40.800 0.077 0.000 1.059 49 D HN 0.497 nan 8.370 nan 0.000 0.512 50 T N 0.402 114.496 114.554 -0.766 0.000 3.214 50 T HA 0.192 4.545 4.350 0.005 0.000 0.264 50 T C 0.763 175.077 174.700 -0.644 0.000 1.012 50 T CA -0.385 61.310 62.100 -0.675 0.000 0.901 50 T CB -0.427 68.048 68.868 -0.655 0.000 1.070 50 T HN 0.163 nan 8.240 nan 0.000 0.561 51 F N 1.008 120.971 119.950 0.022 0.000 2.581 51 F HA 0.206 4.737 4.527 0.007 0.000 0.278 51 F C 2.606 178.426 175.800 0.032 0.000 1.000 51 F CA 0.374 58.388 58.000 0.024 0.000 1.230 51 F CB -0.688 38.331 39.000 0.031 0.000 1.008 51 F HN 0.257 nan 8.300 nan 0.000 0.695 52 T N -2.103 112.528 114.554 0.128 0.000 3.072 52 T HA -0.020 4.333 4.350 0.005 0.000 0.266 52 T C 0.523 175.231 174.700 0.014 0.000 1.127 52 T CA 1.100 63.177 62.100 -0.039 0.000 1.107 52 T CB -0.412 68.218 68.868 -0.398 0.000 0.910 52 T HN 0.049 nan 8.240 nan 0.000 0.513 53 N N 1.144 119.863 118.700 0.031 0.000 2.685 53 N HA 0.389 5.132 4.740 0.005 0.000 0.252 53 N C -2.579 172.945 175.510 0.024 0.000 1.261 53 N CA -2.057 51.011 53.050 0.030 0.000 0.768 53 N CB 1.790 40.275 38.487 -0.004 0.000 1.304 53 N HN -0.121 nan 8.380 nan 0.000 0.536 54 P HA -0.189 nan 4.420 nan 0.000 0.218 54 P C 0.496 177.799 177.300 0.004 0.000 1.150 54 P CA 1.414 64.535 63.100 0.035 0.000 0.841 54 P CB 0.473 32.202 31.700 0.049 0.000 0.784 55 E N -0.032 120.171 120.200 0.006 0.000 2.153 55 E HA -0.154 4.199 4.350 0.005 0.000 0.194 55 E C 0.727 177.318 176.600 -0.015 0.000 0.988 55 E CA 0.912 57.311 56.400 -0.002 0.000 0.811 55 E CB -1.113 28.588 29.700 0.003 0.000 0.746 55 E HN 0.476 nan 8.360 nan 0.000 0.466 56 E N 0.583 120.770 120.200 -0.022 0.000 2.346 56 E HA 0.195 4.547 4.350 0.005 0.000 0.317 56 E C 0.745 177.306 176.600 -0.065 0.000 1.404 56 E CA 0.027 56.408 56.400 -0.031 0.000 1.534 56 E CB 0.132 29.818 29.700 -0.023 0.000 1.309 56 E HN 0.341 nan 8.360 nan 0.000 0.499 57 G N 0.950 109.714 108.800 -0.060 0.000 2.762 57 G HA2 -0.106 3.856 3.960 0.005 0.000 0.209 57 G HA3 -0.106 3.856 3.960 0.005 0.000 0.209 57 G C 0.482 175.346 174.900 -0.060 0.000 1.134 57 G CA -0.259 44.791 45.100 -0.084 0.000 0.781 57 G HN 0.247 nan 8.290 nan 0.000 0.528 58 D N 0.619 120.997 120.400 -0.037 0.000 2.348 58 D HA 0.220 4.862 4.640 0.005 0.000 0.253 58 D C 1.021 177.314 176.300 -0.011 0.000 1.161 58 D CA -0.178 53.806 54.000 -0.026 0.000 0.876 58 D CB 1.265 42.049 40.800 -0.026 0.000 1.160 58 D HN 0.034 nan 8.370 nan 0.000 0.459 59 L N 3.092 124.312 121.223 -0.004 0.000 2.728 59 L HA 0.161 4.504 4.340 0.005 0.000 0.238 59 L C 0.675 177.573 176.870 0.048 0.000 1.143 59 L CA -0.372 54.486 54.840 0.030 0.000 0.937 59 L CB -0.061 42.008 42.059 0.018 0.000 1.225 59 L HN 0.197 nan 8.230 nan 0.000 0.507 60 N N 1.243 119.940 118.700 -0.005 0.000 2.503 60 N HA 0.220 4.963 4.740 0.005 0.000 0.267 60 N C -2.349 173.067 175.510 -0.156 0.000 1.214 60 N CA -1.276 51.742 53.050 -0.053 0.000 0.959 60 N CB 0.437 38.883 38.487 -0.068 0.000 1.142 60 N HN -0.168 nan 8.380 nan 0.000 0.455 61 P HA 0.179 nan 4.420 nan 0.000 0.267 61 P C -2.285 174.731 177.300 -0.473 0.000 1.205 61 P CA -0.588 62.054 63.100 -0.763 0.000 0.765 61 P CB -0.171 31.178 31.700 -0.585 0.000 0.828 62 P HA 0.332 nan 4.420 nan 0.000 0.278 62 P C -2.508 174.665 177.300 -0.211 0.000 1.258 62 P CA -2.080 60.873 63.100 -0.245 0.000 0.811 62 P CB -0.964 30.634 31.700 -0.170 0.000 1.063 63 P HA -0.039 nan 4.420 nan 0.000 0.263 63 P C 0.098 177.339 177.300 -0.099 0.000 1.175 63 P CA 0.926 63.964 63.100 -0.104 0.000 0.761 63 P CB -0.075 31.581 31.700 -0.073 0.000 0.794 64 E N -1.403 118.744 120.200 -0.089 0.000 3.628 64 E HA -0.222 4.131 4.350 0.005 0.000 0.309 64 E C 0.355 176.913 176.600 -0.071 0.000 0.839 64 E CA 1.151 57.510 56.400 -0.069 0.000 1.123 64 E CB -2.290 27.379 29.700 -0.052 0.000 1.568 64 E HN 0.687 nan 8.360 nan 0.000 0.440 65 A N 1.356 124.106 122.820 -0.116 0.000 2.586 65 A HA 0.102 4.425 4.320 0.005 0.000 0.231 65 A C 0.961 178.535 177.584 -0.017 0.000 1.055 65 A CA 0.538 52.513 52.037 -0.104 0.000 0.756 65 A CB 0.484 19.293 19.000 -0.318 0.000 0.988 65 A HN 0.029 nan 8.150 nan 0.000 0.509 66 K N 1.011 121.445 120.400 0.057 0.000 2.118 66 K HA 0.330 4.653 4.320 0.005 0.000 0.240 66 K C 0.247 176.893 176.600 0.077 0.000 1.035 66 K CA 0.057 56.368 56.287 0.040 0.000 0.899 66 K CB 0.281 32.793 32.500 0.020 0.000 1.085 66 K HN 0.848 nan 8.250 nan 0.000 0.498 67 Q N -0.341 119.479 119.800 0.034 0.000 2.495 67 Q HA 0.385 4.728 4.340 0.005 0.000 0.283 67 Q C -0.541 175.473 176.000 0.024 0.000 1.097 67 Q CA -1.165 54.665 55.803 0.046 0.000 0.836 67 Q CB 1.472 30.220 28.738 0.017 0.000 1.426 67 Q HN 0.142 nan 8.270 nan 0.000 0.459 68 V N 2.384 122.322 119.914 0.038 0.000 2.814 68 V HA -0.032 4.091 4.120 0.005 0.000 0.307 68 V C -1.686 174.386 176.094 -0.037 0.000 1.089 68 V CA -0.208 62.089 62.300 -0.005 0.000 1.212 68 V CB 0.070 31.881 31.823 -0.020 0.000 0.912 68 V HN 0.769 nan 8.190 nan 0.000 0.497 69 P HA 0.202 nan 4.420 nan 0.000 0.263 69 P C 0.802 178.086 177.300 -0.028 0.000 1.448 69 P CA 0.013 63.088 63.100 -0.041 0.000 0.983 69 P CB 0.491 32.173 31.700 -0.031 0.000 1.481 70 V N -1.532 118.350 119.914 -0.053 0.000 2.379 70 V HA 0.024 4.146 4.120 0.005 0.000 0.243 70 V C 1.040 177.093 176.094 -0.069 0.000 1.035 70 V CA 1.401 63.653 62.300 -0.080 0.000 1.035 70 V CB -0.261 31.500 31.823 -0.102 0.000 0.673 70 V HN 0.126 nan 8.190 nan 0.000 0.457 71 S N -2.178 113.496 115.700 -0.044 0.000 2.627 71 S HA 0.732 5.205 4.470 0.005 0.000 0.283 71 S C -1.789 172.775 174.600 -0.059 0.000 1.127 71 S CA -0.345 57.792 58.200 -0.104 0.000 0.863 71 S CB 2.574 65.745 63.200 -0.049 0.000 1.121 71 S HN 0.277 nan 8.310 nan 0.000 0.479 72 Y N 1.110 121.147 120.300 -0.438 0.000 2.399 72 Y HA 0.584 5.137 4.550 0.004 0.000 0.327 72 Y C -2.363 173.228 175.900 -0.514 0.000 1.111 72 Y CA -0.801 57.085 58.100 -0.357 0.000 1.047 72 Y CB 0.778 39.001 38.460 -0.395 0.000 1.259 72 Y HN 0.696 nan 8.280 nan 0.000 0.434 73 Y N 4.084 123.924 120.300 -0.767 0.000 2.446 73 Y HA 0.559 5.112 4.550 0.005 0.000 0.345 73 Y C -0.724 174.770 175.900 -0.676 0.000 0.984 73 Y CA -0.901 56.875 58.100 -0.540 0.000 1.058 73 Y CB 2.072 40.361 38.460 -0.286 0.000 1.220 73 Y HN 0.571 nan 8.280 nan 0.000 0.455 74 D N 0.318 120.580 120.400 -0.231 0.000 2.296 74 D HA 0.055 4.697 4.640 0.005 0.000 0.224 74 D C 0.258 176.577 176.300 0.033 0.000 1.324 74 D CA -0.135 53.798 54.000 -0.112 0.000 0.940 74 D CB 0.675 41.420 40.800 -0.091 0.000 1.492 74 D HN 0.437 nan 8.370 nan 0.000 0.531 75 S N 1.077 116.796 115.700 0.030 0.000 2.465 75 S HA -0.136 4.336 4.470 0.005 0.000 0.241 75 S C 1.446 176.078 174.600 0.053 0.000 1.000 75 S CA 1.351 59.575 58.200 0.040 0.000 0.964 75 S CB -0.156 63.054 63.200 0.017 0.000 0.763 75 S HN 0.396 nan 8.310 nan 0.000 0.512 76 T N 0.369 114.969 114.554 0.077 0.000 3.067 76 T HA 0.159 4.512 4.350 0.005 0.000 0.257 76 T C 0.273 175.046 174.700 0.123 0.000 1.105 76 T CA -0.107 62.042 62.100 0.082 0.000 1.104 76 T CB -0.364 68.554 68.868 0.084 0.000 0.925 76 T HN 0.607 nan 8.240 nan 0.000 0.498 77 Y N 2.569 122.912 120.300 0.071 0.000 2.610 77 Y HA 0.254 4.808 4.550 0.006 0.000 0.332 77 Y C 0.566 176.509 175.900 0.072 0.000 1.201 77 Y CA -1.565 56.605 58.100 0.116 0.000 1.465 77 Y CB 0.102 38.688 38.460 0.210 0.000 1.283 77 Y HN 0.039 nan 8.280 nan 0.000 0.563 78 L N 4.555 125.394 121.223 -0.640 0.000 3.717 78 L HA -0.288 4.054 4.340 0.005 0.000 0.411 78 L C 0.791 177.468 176.870 -0.321 0.000 1.233 78 L CA 1.580 56.010 54.840 -0.683 0.000 0.917 78 L CB -1.961 39.459 42.059 -1.065 0.000 1.902 78 L HN 0.812 nan 8.230 nan 0.000 0.894 79 S N -3.886 111.711 115.700 -0.172 0.000 2.497 79 S HA 0.257 4.730 4.470 0.005 0.000 0.221 79 S C 0.855 175.412 174.600 -0.072 0.000 1.037 79 S CA 0.404 58.551 58.200 -0.089 0.000 0.920 79 S CB 0.178 63.359 63.200 -0.031 0.000 0.800 79 S HN 0.839 nan 8.310 nan 0.000 0.505 80 T N -0.105 114.401 114.554 -0.081 0.000 2.934 80 T HA 0.427 4.780 4.350 0.005 0.000 0.283 80 T C 0.219 174.851 174.700 -0.114 0.000 1.005 80 T CA -0.539 61.528 62.100 -0.054 0.000 1.041 80 T CB 1.123 69.979 68.868 -0.019 0.000 1.042 80 T HN -0.104 nan 8.240 nan 0.000 0.505 81 D N 1.163 121.529 120.400 -0.057 0.000 2.123 81 D HA -0.131 4.511 4.640 0.005 0.000 0.196 81 D C 1.842 178.084 176.300 -0.097 0.000 0.992 81 D CA 1.158 55.111 54.000 -0.078 0.000 0.833 81 D CB -0.214 40.666 40.800 0.133 0.000 0.954 81 D HN 0.524 nan 8.370 nan 0.000 0.455 82 N N 1.280 119.963 118.700 -0.027 0.000 2.104 82 N HA -0.160 4.583 4.740 0.005 0.000 0.190 82 N C 1.746 177.232 175.510 -0.040 0.000 1.024 82 N CA 1.078 54.122 53.050 -0.010 0.000 0.853 82 N CB -0.264 38.230 38.487 0.010 0.000 1.008 82 N HN 0.589 nan 8.380 nan 0.000 0.424 83 E N 0.931 121.093 120.200 -0.063 0.000 2.208 83 E HA -0.074 4.278 4.350 0.005 0.000 0.193 83 E C 1.444 177.981 176.600 -0.104 0.000 0.988 83 E CA 0.768 57.137 56.400 -0.052 0.000 0.828 83 E CB -0.153 29.527 29.700 -0.033 0.000 0.763 83 E HN 0.272 nan 8.360 nan 0.000 0.478 84 K N 0.859 121.103 120.400 -0.261 0.000 2.097 84 K HA -0.151 4.172 4.320 0.005 0.000 0.205 84 K C 1.837 178.286 176.600 -0.252 0.000 1.050 84 K CA 1.575 57.613 56.287 -0.414 0.000 0.938 84 K CB -0.114 31.813 32.500 -0.955 0.000 0.718 84 K HN 0.079 nan 8.250 nan 0.000 0.442 85 D N 1.024 121.320 120.400 -0.174 0.000 2.097 85 D HA -0.178 4.465 4.640 0.005 0.000 0.195 85 D C 1.739 178.048 176.300 0.015 0.000 0.989 85 D CA 1.194 55.198 54.000 0.005 0.000 0.827 85 D CB -0.049 40.791 40.800 0.067 0.000 0.966 85 D HN 0.112 nan 8.370 nan 0.000 0.456 86 N N -1.387 117.320 118.700 0.013 0.000 2.120 86 N HA -0.214 4.529 4.740 0.005 0.000 0.188 86 N C 1.805 177.342 175.510 0.045 0.000 1.024 86 N CA 0.773 53.835 53.050 0.021 0.000 0.852 86 N CB -0.180 38.315 38.487 0.014 0.000 1.003 86 N HN 0.312 nan 8.380 nan 0.000 0.424 87 Y N 1.546 121.816 120.300 -0.050 0.000 2.097 87 Y HA -0.248 4.304 4.550 0.003 0.000 0.282 87 Y C 2.424 178.322 175.900 -0.002 0.000 1.152 87 Y CA 1.397 59.487 58.100 -0.017 0.000 1.136 87 Y CB -0.517 37.922 38.460 -0.035 0.000 0.975 87 Y HN 0.043 nan 8.280 nan 0.000 0.498 88 L N 1.043 122.393 121.223 0.211 0.000 2.012 88 L HA -0.224 4.118 4.340 0.005 0.000 0.210 88 L C 2.130 179.008 176.870 0.013 0.000 1.073 88 L CA 2.039 56.926 54.840 0.078 0.000 0.748 88 L CB -0.719 41.266 42.059 -0.123 0.000 0.891 88 L HN 0.156 nan 8.230 nan 0.000 0.431 89 K N -0.842 119.561 120.400 0.004 0.000 2.148 89 K HA -0.032 4.291 4.320 0.005 0.000 0.204 89 K C 1.993 178.585 176.600 -0.014 0.000 1.050 89 K CA 0.963 57.254 56.287 0.006 0.000 0.942 89 K CB -0.576 31.929 32.500 0.007 0.000 0.724 89 K HN 0.554 nan 8.250 nan 0.000 0.446 90 G N 0.772 109.534 108.800 -0.062 0.000 2.421 90 G HA2 -0.208 3.755 3.960 0.005 0.000 0.216 90 G HA3 -0.208 3.755 3.960 0.005 0.000 0.216 90 G C 1.547 176.399 174.900 -0.080 0.000 1.171 90 G CA 0.639 45.670 45.100 -0.116 0.000 0.775 90 G HN 0.082 nan 8.290 nan 0.000 0.543 91 V N 0.964 120.828 119.914 -0.084 0.000 2.343 91 V HA -0.183 3.940 4.120 0.005 0.000 0.247 91 V C 3.168 179.396 176.094 0.223 0.000 1.051 91 V CA 2.342 64.676 62.300 0.057 0.000 1.036 91 V CB -0.945 30.915 31.823 0.060 0.000 0.654 91 V HN 0.386 nan 8.190 nan 0.000 0.451 92 T N -0.446 114.206 114.554 0.164 0.000 2.665 92 T HA -0.319 4.034 4.350 0.005 0.000 0.268 92 T C 1.972 176.781 174.700 0.181 0.000 1.035 92 T CA 2.140 64.350 62.100 0.184 0.000 1.151 92 T CB -0.264 68.668 68.868 0.107 0.000 0.862 92 T HN 0.424 nan 8.240 nan 0.000 0.438 93 K N 0.425 120.885 120.400 0.100 0.000 2.063 93 K HA -0.035 4.288 4.320 0.005 0.000 0.208 93 K C 2.202 178.849 176.600 0.078 0.000 1.048 93 K CA 1.135 57.470 56.287 0.081 0.000 0.928 93 K CB -0.275 32.254 32.500 0.048 0.000 0.713 93 K HN 0.297 nan 8.250 nan 0.000 0.442 94 L N -0.380 120.863 121.223 0.033 0.000 2.093 94 L HA -0.125 4.217 4.340 0.005 0.000 0.208 94 L C 2.125 178.925 176.870 -0.117 0.000 1.085 94 L CA 0.902 55.700 54.840 -0.069 0.000 0.755 94 L CB -0.356 41.600 42.059 -0.173 0.000 0.904 94 L HN 0.138 nan 8.230 nan 0.000 0.435 95 F N 0.470 120.376 119.950 -0.073 0.000 2.134 95 F HA -0.214 4.319 4.527 0.008 0.000 0.299 95 F C 2.695 178.451 175.800 -0.073 0.000 1.097 95 F CA 1.300 59.232 58.000 -0.113 0.000 1.264 95 F CB -0.168 38.818 39.000 -0.022 0.000 1.001 95 F HN 0.057 nan 8.300 nan 0.000 0.479 96 E N -0.097 120.218 120.200 0.190 0.000 2.072 96 E HA -0.197 4.156 4.350 0.005 0.000 0.191 96 E C 2.228 178.873 176.600 0.075 0.000 0.985 96 E CA 0.817 57.310 56.400 0.155 0.000 0.801 96 E CB -0.506 29.263 29.700 0.114 0.000 0.750 96 E HN 0.369 nan 8.360 nan 0.000 0.452 97 R N 0.826 121.339 120.500 0.022 0.000 2.073 97 R HA -0.085 4.258 4.340 0.005 0.000 0.234 97 R C 2.455 178.855 176.300 0.166 0.000 1.134 97 R CA 1.207 57.309 56.100 0.004 0.000 0.952 97 R CB -0.304 29.971 30.300 -0.040 0.000 0.850 97 R HN 0.103 nan 8.270 nan 0.000 0.433 98 I N -0.364 120.279 120.570 0.121 0.000 2.226 98 I HA -0.289 3.884 4.170 0.005 0.000 0.245 98 I C 2.101 178.243 176.117 0.041 0.000 1.100 98 I CA 1.315 62.689 61.300 0.123 0.000 1.374 98 I CB -0.371 37.539 38.000 -0.151 0.000 1.057 98 I HN 0.277 nan 8.210 nan 0.000 0.413 99 Y N 1.709 121.930 120.300 -0.131 0.000 2.352 99 Y HA -0.239 4.316 4.550 0.007 0.000 0.292 99 Y C 2.743 178.610 175.900 -0.055 0.000 1.136 99 Y CA 1.335 59.346 58.100 -0.148 0.000 1.227 99 Y CB -0.239 38.123 38.460 -0.162 0.000 0.991 99 Y HN 0.229 nan 8.280 nan 0.000 0.545 100 S N -0.864 114.822 115.700 -0.024 0.000 2.507 100 S HA -0.053 4.420 4.470 0.005 0.000 0.235 100 S C 0.910 175.474 174.600 -0.060 0.000 0.988 100 S CA 0.391 58.542 58.200 -0.083 0.000 0.944 100 S CB -1.322 61.760 63.200 -0.197 0.000 0.762 100 S HN 0.477 nan 8.310 nan 0.000 0.526 101 T N -0.982 113.523 114.554 -0.081 0.000 2.902 101 T HA 0.414 4.766 4.350 0.005 0.000 0.283 101 T C 0.240 174.809 174.700 -0.219 0.000 1.009 101 T CA -0.725 61.323 62.100 -0.085 0.000 1.051 101 T CB 1.380 70.150 68.868 -0.163 0.000 0.999 101 T HN -0.090 nan 8.240 nan 0.000 0.474 102 D N 0.793 121.105 120.400 -0.146 0.000 2.104 102 D HA -0.108 4.535 4.640 0.005 0.000 0.194 102 D C 1.951 178.011 176.300 -0.399 0.000 0.994 102 D CA 0.901 54.786 54.000 -0.191 0.000 0.830 102 D CB -0.185 40.614 40.800 -0.003 0.000 0.959 102 D HN 0.440 nan 8.370 nan 0.000 0.452 103 L N 1.062 121.762 121.223 -0.871 0.000 1.989 103 L HA -0.083 4.259 4.340 0.005 0.000 0.211 103 L C 2.276 178.769 176.870 -0.629 0.000 1.071 103 L CA 2.308 56.538 54.840 -1.016 0.000 0.749 103 L CB -0.960 39.904 42.059 -1.992 0.000 0.890 103 L HN 0.073 nan 8.230 nan 0.000 0.431 104 G N -1.376 107.172 108.800 -0.420 0.000 2.422 104 G HA2 -0.287 3.676 3.960 0.005 0.000 0.218 104 G HA3 -0.287 3.676 3.960 0.005 0.000 0.218 104 G C 1.769 176.552 174.900 -0.195 0.000 1.140 104 G CA 0.696 45.741 45.100 -0.091 0.000 0.775 104 G HN 0.416 nan 8.290 nan 0.000 0.545 105 R N -0.302 120.046 120.500 -0.252 0.000 2.091 105 R HA 0.017 4.360 4.340 0.005 0.000 0.238 105 R C 2.552 178.782 176.300 -0.116 0.000 1.136 105 R CA 1.521 57.485 56.100 -0.226 0.000 0.959 105 R CB -0.270 29.805 30.300 -0.374 0.000 0.856 105 R HN 0.373 nan 8.270 nan 0.000 0.437 106 M N -0.080 119.427 119.600 -0.156 0.000 2.099 106 M HA -0.136 4.346 4.480 0.005 0.000 0.262 106 M C 2.194 178.397 176.300 -0.162 0.000 1.067 106 M CA 1.142 56.403 55.300 -0.065 0.000 1.124 106 M CB -0.380 32.236 32.600 0.028 0.000 1.353 106 M HN 0.223 nan 8.290 nan 0.000 0.410 107 L N 1.008 121.905 121.223 -0.544 0.000 2.013 107 L HA -0.184 4.159 4.340 0.005 0.000 0.212 107 L C 2.097 178.783 176.870 -0.307 0.000 1.073 107 L CA 1.915 56.255 54.840 -0.833 0.000 0.753 107 L CB -0.726 40.858 42.059 -0.791 0.000 0.890 107 L HN 0.254 nan 8.230 nan 0.000 0.432 108 L N -1.297 119.803 121.223 -0.205 0.000 2.083 108 L HA -0.198 4.145 4.340 0.005 0.000 0.209 108 L C 2.318 179.215 176.870 0.045 0.000 1.083 108 L CA 1.637 56.411 54.840 -0.110 0.000 0.752 108 L CB -0.928 40.951 42.059 -0.300 0.000 0.899 108 L HN 0.299 nan 8.230 nan 0.000 0.433 109 T N -1.207 113.389 114.554 0.070 0.000 2.746 109 T HA -0.161 4.192 4.350 0.005 0.000 0.267 109 T C 2.144 176.930 174.700 0.143 0.000 1.039 109 T CA 1.631 63.812 62.100 0.136 0.000 1.142 109 T CB -0.117 68.827 68.868 0.128 0.000 0.866 109 T HN 0.247 nan 8.240 nan 0.000 0.444 110 S N 0.993 116.771 115.700 0.130 0.000 2.382 110 S HA 0.007 4.480 4.470 0.005 0.000 0.228 110 S C 2.025 176.809 174.600 0.307 0.000 1.027 110 S CA 0.825 59.154 58.200 0.215 0.000 0.991 110 S CB -0.393 62.933 63.200 0.210 0.000 0.823 110 S HN 0.420 nan 8.310 nan 0.000 0.469 111 I N 0.881 121.567 120.570 0.193 0.000 2.252 111 I HA -0.116 4.056 4.170 0.005 0.000 0.245 111 I C 2.113 178.334 176.117 0.174 0.000 1.102 111 I CA 0.943 62.360 61.300 0.195 0.000 1.385 111 I CB -0.446 37.626 38.000 0.120 0.000 1.064 111 I HN 0.161 nan 8.210 nan 0.000 0.414 112 V N 0.861 120.878 119.914 0.173 0.000 2.407 112 V HA -0.232 3.891 4.120 0.005 0.000 0.248 112 V C 2.415 178.579 176.094 0.116 0.000 1.055 112 V CA 1.686 64.089 62.300 0.171 0.000 1.049 112 V CB -0.764 31.195 31.823 0.226 0.000 0.662 112 V HN 0.374 nan 8.190 nan 0.000 0.455 113 R N 0.349 120.920 120.500 0.118 0.000 2.235 113 R HA 0.000 4.343 4.340 0.005 0.000 0.213 113 R C 1.789 178.059 176.300 -0.049 0.000 1.059 113 R CA 0.821 56.954 56.100 0.056 0.000 0.997 113 R CB -0.358 30.011 30.300 0.115 0.000 0.884 113 R HN 0.540 nan 8.270 nan 0.000 0.462 114 G N 1.609 110.374 108.800 -0.059 0.000 3.471 114 G HA2 0.081 4.044 3.960 0.005 0.000 0.254 114 G HA3 0.081 4.044 3.960 0.005 0.000 0.254 114 G C 0.280 175.041 174.900 -0.231 0.000 1.199 114 G CA -0.413 44.434 45.100 -0.422 0.000 1.683 114 G HN 0.053 nan 8.290 nan 0.000 0.625 115 I N 1.181 121.689 120.570 -0.104 0.000 2.828 115 I HA 0.036 4.209 4.170 0.005 0.000 0.292 115 I C -1.956 174.304 176.117 0.238 0.000 1.206 115 I CA -2.188 59.155 61.300 0.071 0.000 1.420 115 I CB 0.147 38.153 38.000 0.011 0.000 1.368 115 I HN 0.030 nan 8.210 nan 0.000 0.556 116 P HA -0.050 nan 4.420 nan 0.000 0.264 116 P C -0.159 177.396 177.300 0.426 0.000 1.183 116 P CA -0.032 63.242 63.100 0.291 0.000 0.763 116 P CB 0.253 32.102 31.700 0.248 0.000 0.807 117 F N 3.611 123.593 119.950 0.053 0.000 2.572 117 F HA 0.102 4.632 4.527 0.005 0.000 0.370 117 F C -0.048 175.722 175.800 -0.050 0.000 1.103 117 F CA -0.187 57.574 58.000 -0.400 0.000 1.286 117 F CB 0.171 38.653 39.000 -0.863 0.000 1.105 117 F HN 0.335 nan 8.300 nan 0.000 0.583 118 W N 5.929 126.573 121.300 -1.093 0.000 2.110 118 W HA 0.346 5.008 4.660 0.003 0.000 0.450 118 W C 0.799 176.796 176.519 -0.870 0.000 0.893 118 W CA -0.740 56.202 57.345 -0.671 0.000 1.688 118 W CB 0.320 29.547 29.460 -0.387 0.000 1.779 118 W HN 0.669 nan 8.180 nan 0.000 0.300 119 G N 0.572 109.214 108.800 -0.263 0.000 4.433 119 G HA2 0.295 4.257 3.960 0.005 0.000 0.304 119 G HA3 0.295 4.257 3.960 0.005 0.000 0.304 119 G C 1.067 176.036 174.900 0.115 0.000 1.254 119 G CA -0.022 45.104 45.100 0.043 0.000 0.999 119 G HN 0.524 nan 8.290 nan 0.000 0.576 120 G N -0.051 108.760 108.800 0.018 0.000 2.777 120 G HA2 0.164 4.127 3.960 0.005 0.000 0.211 120 G HA3 0.164 4.127 3.960 0.005 0.000 0.211 120 G C 0.870 175.809 174.900 0.065 0.000 1.149 120 G CA 0.471 45.597 45.100 0.043 0.000 0.785 120 G HN 0.504 nan 8.290 nan 0.000 0.536 121 S N -0.397 115.340 115.700 0.061 0.000 2.617 121 S HA 0.373 4.846 4.470 0.005 0.000 0.269 121 S C 1.769 176.420 174.600 0.085 0.000 1.292 121 S CA 0.351 58.590 58.200 0.066 0.000 1.010 121 S CB 1.212 64.451 63.200 0.065 0.000 0.944 121 S HN 0.281 nan 8.310 nan 0.000 0.536 122 T N 1.241 115.839 114.554 0.072 0.000 3.037 122 T HA 0.327 4.680 4.350 0.005 0.000 0.252 122 T C 0.613 175.351 174.700 0.063 0.000 1.073 122 T CA 0.111 62.254 62.100 0.072 0.000 1.091 122 T CB -0.357 68.547 68.868 0.060 0.000 0.935 122 T HN 0.515 nan 8.240 nan 0.000 0.488 123 I N 4.085 124.691 120.570 0.059 0.000 2.342 123 I HA 0.214 4.387 4.170 0.005 0.000 0.291 123 I C 0.778 176.935 176.117 0.066 0.000 1.010 123 I CA -0.740 60.593 61.300 0.056 0.000 1.308 123 I CB 1.222 39.252 38.000 0.050 0.000 1.400 123 I HN 0.127 nan 8.210 nan 0.000 0.488 124 D N 2.812 123.251 120.400 0.065 0.000 2.352 124 D HA -0.110 4.533 4.640 0.005 0.000 0.232 124 D C 1.234 177.579 176.300 0.075 0.000 1.055 124 D CA 0.429 54.474 54.000 0.075 0.000 0.891 124 D CB -0.215 40.626 40.800 0.068 0.000 0.897 124 D HN 0.636 nan 8.370 nan 0.000 0.529 125 T N -3.649 110.946 114.554 0.068 0.000 3.044 125 T HA 0.129 4.482 4.350 0.005 0.000 0.260 125 T C 0.422 175.166 174.700 0.073 0.000 1.019 125 T CA -0.599 61.541 62.100 0.067 0.000 0.921 125 T CB 0.287 69.188 68.868 0.055 0.000 1.053 125 T HN 0.163 nan 8.240 nan 0.000 0.533 126 E N 1.381 121.627 120.200 0.077 0.000 2.145 126 E HA 0.451 4.804 4.350 0.005 0.000 0.270 126 E C -0.954 175.706 176.600 0.099 0.000 0.906 126 E CA -0.719 55.732 56.400 0.084 0.000 0.761 126 E CB 1.062 30.806 29.700 0.073 0.000 1.116 126 E HN 0.327 nan 8.360 nan 0.000 0.408 127 L N 4.440 125.739 121.223 0.126 0.000 2.349 127 L HA 0.412 4.755 4.340 0.005 0.000 0.275 127 L C 0.051 177.093 176.870 0.286 0.000 1.115 127 L CA 0.006 54.950 54.840 0.173 0.000 0.820 127 L CB 0.961 43.120 42.059 0.166 0.000 1.135 127 L HN 0.512 nan 8.230 nan 0.000 0.445 128 K N 2.205 122.745 120.400 0.232 0.000 2.523 128 K HA 0.348 4.671 4.320 0.005 0.000 0.257 128 K C -1.339 175.034 176.600 -0.378 0.000 0.932 128 K CA -0.654 55.638 56.287 0.009 0.000 0.812 128 K CB 2.754 35.231 32.500 -0.038 0.000 1.326 128 K HN 0.276 nan 8.250 nan 0.000 0.433 129 V N 4.788 124.016 119.914 -1.143 0.000 2.963 129 V HA 0.223 4.346 4.120 0.005 0.000 0.306 129 V C 0.004 175.789 176.094 -0.514 0.000 1.077 129 V CA -0.039 61.467 62.300 -1.323 0.000 1.124 129 V CB 0.587 31.566 31.823 -1.407 0.000 0.987 129 V HN 0.608 nan 8.190 nan 0.000 0.487 130 I N 5.858 126.242 120.570 -0.310 0.000 2.325 130 I HA 0.245 4.418 4.170 0.005 0.000 0.291 130 I C 1.237 177.297 176.117 -0.096 0.000 1.019 130 I CA -0.422 60.822 61.300 -0.093 0.000 1.302 130 I CB 1.322 39.364 38.000 0.070 0.000 1.401 130 I HN 0.793 nan 8.210 nan 0.000 0.485 131 D N 3.213 123.557 120.400 -0.093 0.000 2.182 131 D HA -0.199 4.444 4.640 0.005 0.000 0.201 131 D C 1.571 177.821 176.300 -0.083 0.000 0.986 131 D CA 1.625 55.560 54.000 -0.108 0.000 0.847 131 D CB -0.405 40.325 40.800 -0.116 0.000 0.942 131 D HN 0.642 nan 8.370 nan 0.000 0.467 132 T N -1.745 112.784 114.554 -0.042 0.000 3.160 132 T HA -0.019 4.334 4.350 0.005 0.000 0.257 132 T C 1.130 175.918 174.700 0.147 0.000 1.147 132 T CA 0.116 62.202 62.100 -0.023 0.000 1.064 132 T CB -0.194 68.689 68.868 0.026 0.000 0.949 132 T HN -0.040 nan 8.240 nan 0.000 0.526 133 N N 0.611 119.377 118.700 0.111 0.000 2.276 133 N HA 0.236 4.979 4.740 0.005 0.000 0.212 133 N C -0.432 175.128 175.510 0.083 0.000 1.127 133 N CA -0.124 53.011 53.050 0.142 0.000 0.834 133 N CB -0.101 38.464 38.487 0.131 0.000 1.014 133 N HN 0.458 nan 8.380 nan 0.000 0.491 134 C N 0.289 119.611 119.300 0.037 0.000 2.913 134 C HA 0.695 5.158 4.460 0.005 0.000 0.322 134 C C 0.369 175.335 174.990 -0.040 0.000 1.292 134 C CA -1.157 57.852 59.018 -0.015 0.000 1.649 134 C CB 1.478 29.183 27.740 -0.058 0.000 2.139 134 C HN 0.284 nan 8.230 nan 0.000 0.475 135 I N -0.153 120.350 120.570 -0.112 0.000 2.957 135 I HA 0.632 4.805 4.170 0.005 0.000 0.310 135 I C -0.990 175.025 176.117 -0.170 0.000 1.063 135 I CA -0.479 60.719 61.300 -0.170 0.000 1.033 135 I CB 1.463 39.273 38.000 -0.317 0.000 1.230 135 I HN 0.416 nan 8.210 nan 0.000 0.447 136 N N 2.527 121.122 118.700 -0.176 0.000 2.444 136 N HA 0.436 5.179 4.740 0.005 0.000 0.262 136 N C -0.980 174.566 175.510 0.059 0.000 0.974 136 N CA -0.338 52.654 53.050 -0.097 0.000 0.933 136 N CB 2.156 40.468 38.487 -0.292 0.000 1.137 136 N HN 0.417 nan 8.380 nan 0.000 0.498 137 V N 3.639 123.613 119.914 0.100 0.000 2.383 137 V HA 0.350 4.473 4.120 0.005 0.000 0.275 137 V C 1.029 177.178 176.094 0.092 0.000 1.036 137 V CA -0.868 61.473 62.300 0.067 0.000 0.889 137 V CB 1.305 33.121 31.823 -0.012 0.000 0.985 137 V HN 0.547 nan 8.190 nan 0.000 0.459 138 I N 4.287 124.832 120.570 -0.041 0.000 2.754 138 I HA 0.163 4.336 4.170 0.005 0.000 0.285 138 I C 0.276 176.243 176.117 -0.249 0.000 1.166 138 I CA 0.106 61.115 61.300 -0.485 0.000 1.417 138 I CB 0.805 38.501 38.000 -0.508 0.000 1.382 138 I HN 0.628 nan 8.210 nan 0.000 0.588 139 Q N 7.105 126.734 119.800 -0.285 0.000 2.240 139 Q HA 0.379 4.721 4.340 0.005 0.000 0.260 139 Q C -1.834 174.078 176.000 -0.145 0.000 1.018 139 Q CA -1.919 53.792 55.803 -0.154 0.000 0.898 139 Q CB 0.422 29.090 28.738 -0.117 0.000 1.301 139 Q HN 0.382 nan 8.270 nan 0.000 0.469 140 P HA -0.165 nan 4.420 nan 0.000 0.217 140 P C 0.345 177.591 177.300 -0.090 0.000 1.148 140 P CA 1.524 64.576 63.100 -0.081 0.000 0.828 140 P CB 0.214 31.881 31.700 -0.055 0.000 0.783 141 D N -2.186 118.158 120.400 -0.093 0.000 2.328 141 D HA 0.099 4.742 4.640 0.005 0.000 0.226 141 D C 1.395 177.630 176.300 -0.109 0.000 1.066 141 D CA 0.470 54.420 54.000 -0.084 0.000 0.861 141 D CB -0.839 39.923 40.800 -0.063 0.000 0.912 141 D HN 0.234 nan 8.370 nan 0.000 0.521 142 G N 0.215 108.917 108.800 -0.164 0.000 2.199 142 G HA2 -0.315 3.647 3.960 0.005 0.000 0.254 142 G HA3 -0.315 3.647 3.960 0.005 0.000 0.254 142 G C 0.530 175.259 174.900 -0.285 0.000 0.982 142 G CA 0.551 45.522 45.100 -0.216 0.000 0.632 142 G HN 0.832 nan 8.290 nan 0.000 0.529 143 S N -0.635 114.938 115.700 -0.213 0.000 2.634 143 S HA 0.724 5.196 4.470 0.005 0.000 0.261 143 S C -0.189 174.231 174.600 -0.299 0.000 1.271 143 S CA -0.324 57.785 58.200 -0.151 0.000 0.985 143 S CB 1.253 64.419 63.200 -0.056 0.000 0.968 143 S HN 0.520 nan 8.310 nan 0.000 0.568 144 Y N 0.049 120.325 120.300 -0.040 0.000 2.485 144 Y HA 0.576 5.133 4.550 0.011 0.000 0.345 144 Y C 0.394 176.268 175.900 -0.044 0.000 0.998 144 Y CA -1.009 57.063 58.100 -0.047 0.000 1.059 144 Y CB 1.962 40.386 38.460 -0.059 0.000 1.234 144 Y HN 0.818 nan 8.280 nan 0.000 0.461 145 R N 0.322 120.891 120.500 0.114 0.000 2.637 145 R HA 0.724 5.067 4.340 0.005 0.000 0.291 145 R C -0.907 175.418 176.300 0.041 0.000 0.963 145 R CA -0.925 55.209 56.100 0.057 0.000 0.901 145 R CB 1.878 32.196 30.300 0.029 0.000 1.160 145 R HN 0.536 nan 8.270 nan 0.000 0.457 146 S N 1.063 116.769 115.700 0.011 0.000 2.523 146 S HA 0.076 4.548 4.470 0.005 0.000 0.275 146 S C -0.592 174.004 174.600 -0.006 0.000 1.281 146 S CA -0.535 57.652 58.200 -0.021 0.000 1.050 146 S CB 0.555 63.729 63.200 -0.044 0.000 0.937 146 S HN 0.679 nan 8.310 nan 0.000 0.492 147 E N 3.721 123.908 120.200 -0.021 0.000 2.224 147 E HA 0.287 4.640 4.350 0.005 0.000 0.265 147 E C -0.909 175.705 176.600 0.024 0.000 0.878 147 E CA -0.620 55.792 56.400 0.021 0.000 0.759 147 E CB 1.039 30.764 29.700 0.041 0.000 1.164 147 E HN 0.681 nan 8.360 nan 0.000 0.414 148 E N 3.722 123.970 120.200 0.080 0.000 2.383 148 E HA 0.364 4.716 4.350 0.005 0.000 0.264 148 E C -0.292 176.390 176.600 0.137 0.000 1.050 148 E CA -0.166 56.297 56.400 0.105 0.000 0.896 148 E CB 0.997 30.800 29.700 0.172 0.000 0.982 148 E HN 0.438 nan 8.360 nan 0.000 0.424 149 L N -0.343 120.956 121.223 0.127 0.000 2.568 149 L HA 0.520 4.863 4.340 0.005 0.000 0.257 149 L C -0.517 176.431 176.870 0.131 0.000 1.024 149 L CA -1.024 53.915 54.840 0.164 0.000 0.854 149 L CB 1.700 43.870 42.059 0.184 0.000 1.460 149 L HN 0.199 nan 8.230 nan 0.000 0.409 150 N N 0.449 119.232 118.700 0.139 0.000 2.482 150 N HA 0.337 5.080 4.740 0.005 0.000 0.179 150 N C -0.554 175.003 175.510 0.078 0.000 1.039 150 N CA 0.604 53.721 53.050 0.113 0.000 0.884 150 N CB 0.520 39.080 38.487 0.121 0.000 1.113 150 N HN 0.530 nan 8.380 nan 0.000 0.440 151 L N 0.537 121.811 121.223 0.084 0.000 2.464 151 L HA 0.544 4.887 4.340 0.005 0.000 0.266 151 L C -1.595 175.299 176.870 0.041 0.000 0.965 151 L CA -0.727 54.148 54.840 0.059 0.000 0.833 151 L CB 2.148 44.290 42.059 0.138 0.000 1.296 151 L HN -0.281 nan 8.230 nan 0.000 0.405 152 V N 5.591 125.454 119.914 -0.085 0.000 2.540 152 V HA 0.555 4.678 4.120 0.005 0.000 0.302 152 V C -0.433 175.750 176.094 0.149 0.000 1.035 152 V CA -0.624 61.672 62.300 -0.008 0.000 0.873 152 V CB 1.938 33.587 31.823 -0.291 0.000 0.992 152 V HN 0.482 nan 8.190 nan 0.000 0.428 153 I N 5.823 126.551 120.570 0.263 0.000 2.321 153 I HA 0.526 4.699 4.170 0.005 0.000 0.291 153 I C -0.160 176.199 176.117 0.404 0.000 0.998 153 I CA -0.168 61.338 61.300 0.342 0.000 1.227 153 I CB 1.189 39.427 38.000 0.397 0.000 1.368 153 I HN 0.534 nan 8.210 nan 0.000 0.466 154 I N 3.555 124.369 120.570 0.408 0.000 2.785 154 I HA 0.690 4.863 4.170 0.005 0.000 0.302 154 I C 0.555 176.879 176.117 0.346 0.000 1.069 154 I CA -0.536 60.976 61.300 0.353 0.000 1.045 154 I CB 2.313 40.529 38.000 0.359 0.000 1.236 154 I HN 0.630 nan 8.210 nan 0.000 0.429 155 G N 4.776 113.658 108.800 0.137 0.000 2.636 155 G HA2 0.399 4.362 3.960 0.005 0.000 0.246 155 G HA3 0.399 4.362 3.960 0.005 0.000 0.246 155 G C -2.735 172.291 174.900 0.209 0.000 1.216 155 G CA -0.854 44.327 45.100 0.134 0.000 0.854 155 G HN 0.400 nan 8.290 nan 0.000 0.572 156 P HA 0.159 nan 4.420 nan 0.000 0.272 156 P C 0.407 177.792 177.300 0.142 0.000 1.240 156 P CA -0.392 62.858 63.100 0.251 0.000 0.791 156 P CB 1.244 33.131 31.700 0.312 0.000 0.978 157 S N 0.060 115.819 115.700 0.098 0.000 2.298 157 S HA 0.357 4.830 4.470 0.005 0.000 0.245 157 S C 1.835 176.456 174.600 0.034 0.000 1.230 157 S CA 0.355 58.577 58.200 0.037 0.000 1.009 157 S CB -0.665 62.549 63.200 0.024 0.000 1.019 157 S HN 0.424 nan 8.310 nan 0.000 0.459 158 A N 0.802 123.647 122.820 0.041 0.000 1.884 158 A HA -0.095 4.228 4.320 0.005 0.000 0.219 158 A C 1.045 178.588 177.584 -0.068 0.000 1.197 158 A CA 1.972 54.069 52.037 0.099 0.000 0.637 158 A CB -0.979 18.150 19.000 0.216 0.000 0.827 158 A HN 0.745 nan 8.150 nan 0.000 0.450 159 D N -0.484 119.791 120.400 -0.209 0.000 2.374 159 D HA 0.309 4.952 4.640 0.005 0.000 0.240 159 D C 0.728 176.841 176.300 -0.313 0.000 1.229 159 D CA -0.342 53.302 54.000 -0.592 0.000 0.895 159 D CB 0.272 40.834 40.800 -0.396 0.000 1.046 159 D HN 0.126 nan 8.370 nan 0.000 0.498 160 I N 4.060 124.418 120.570 -0.354 0.000 2.335 160 I HA -0.219 3.954 4.170 0.005 0.000 0.251 160 I C 1.960 177.985 176.117 -0.154 0.000 1.129 160 I CA 1.069 62.255 61.300 -0.191 0.000 1.402 160 I CB -0.290 37.495 38.000 -0.359 0.000 1.069 160 I HN 0.607 nan 8.210 nan 0.000 0.424 161 I N -2.038 118.355 120.570 -0.295 0.000 3.904 161 I HA 0.158 4.331 4.170 0.005 0.000 0.333 161 I C 1.025 176.855 176.117 -0.479 0.000 1.361 161 I CA -0.139 60.893 61.300 -0.446 0.000 1.116 161 I CB -0.491 37.338 38.000 -0.284 0.000 1.028 161 I HN 0.072 nan 8.210 nan 0.000 0.398 162 Q N 2.455 122.140 119.800 -0.192 0.000 2.678 162 Q HA 0.248 4.591 4.340 0.005 0.000 0.222 162 Q C -1.103 175.016 176.000 0.199 0.000 1.281 162 Q CA -0.589 55.179 55.803 -0.059 0.000 0.994 162 Q CB 0.177 28.903 28.738 -0.020 0.000 1.452 162 Q HN 0.271 nan 8.270 nan 0.000 0.570 163 F N 2.593 122.643 119.950 0.166 0.000 2.389 163 F HA 0.414 4.945 4.527 0.006 0.000 0.337 163 F C 0.515 176.432 175.800 0.196 0.000 1.112 163 F CA -0.907 57.235 58.000 0.237 0.000 1.192 163 F CB 0.742 39.956 39.000 0.357 0.000 1.185 163 F HN 0.557 nan 8.300 nan 0.000 0.552 164 E N -0.194 120.243 120.200 0.395 0.000 2.398 164 E HA 0.341 4.694 4.350 0.005 0.000 0.280 164 E C -2.218 174.500 176.600 0.197 0.000 1.122 164 E CA -0.973 55.572 56.400 0.242 0.000 0.873 164 E CB 0.710 30.506 29.700 0.160 0.000 1.294 164 E HN 0.429 nan 8.360 nan 0.000 0.435 165 C N 1.760 121.133 119.300 0.121 0.000 2.330 165 C HA 0.645 5.107 4.460 0.005 0.000 0.344 165 C C -0.410 174.633 174.990 0.088 0.000 1.273 165 C CA -0.241 58.848 59.018 0.118 0.000 1.879 165 C CB -0.303 27.495 27.740 0.096 0.000 2.376 165 C HN 0.597 nan 8.230 nan 0.000 0.534 166 K N 1.848 122.312 120.400 0.105 0.000 2.477 166 K HA 0.847 5.170 4.320 0.005 0.000 0.255 166 K C -1.164 175.459 176.600 0.038 0.000 0.952 166 K CA -0.287 56.020 56.287 0.034 0.000 0.826 166 K CB 1.898 34.380 32.500 -0.030 0.000 1.331 166 K HN 0.676 nan 8.250 nan 0.000 0.437 167 S N 0.350 116.021 115.700 -0.049 0.000 2.570 167 S HA 0.574 5.046 4.470 0.005 0.000 0.270 167 S C -0.942 173.576 174.600 -0.137 0.000 1.149 167 S CA -1.000 57.186 58.200 -0.023 0.000 0.837 167 S CB 0.386 63.676 63.200 0.150 0.000 1.124 167 S HN 0.406 nan 8.310 nan 0.000 0.465 168 F N 1.605 121.643 119.950 0.147 0.000 2.443 168 F HA 0.598 5.128 4.527 0.004 0.000 0.353 168 F C 1.425 177.295 175.800 0.116 0.000 1.101 168 F CA 0.536 58.592 58.000 0.092 0.000 1.226 168 F CB 0.648 39.689 39.000 0.069 0.000 1.140 168 F HN 0.955 nan 8.300 nan 0.000 0.557 169 G N 1.059 110.022 108.800 0.271 0.000 2.522 169 G HA2 0.213 4.175 3.960 0.005 0.000 0.304 169 G HA3 0.213 4.175 3.960 0.005 0.000 0.304 169 G C -1.406 173.625 174.900 0.218 0.000 1.210 169 G CA -0.366 44.863 45.100 0.215 0.000 0.960 169 G HN 0.667 nan 8.290 nan 0.000 0.497 170 H N -0.482 118.657 119.070 0.114 0.000 2.533 170 H HA 0.227 4.785 4.556 0.004 0.000 0.343 170 H C 0.973 176.342 175.328 0.067 0.000 1.160 170 H CA -0.320 55.782 56.048 0.090 0.000 1.218 170 H CB 2.123 31.938 29.762 0.089 0.000 1.566 170 H HN 0.560 nan 8.280 nan 0.000 0.522 171 E N 2.044 122.083 120.200 -0.269 0.000 2.097 171 E HA -0.161 4.192 4.350 0.005 0.000 0.196 171 E C 1.549 178.223 176.600 0.123 0.000 1.000 171 E CA 1.867 58.225 56.400 -0.069 0.000 0.804 171 E CB 0.260 29.873 29.700 -0.146 0.000 0.740 171 E HN 0.351 nan 8.360 nan 0.000 0.454 172 V N -0.838 119.293 119.914 0.362 0.000 3.371 172 V HA 0.218 4.341 4.120 0.005 0.000 0.246 172 V C 0.167 176.365 176.094 0.173 0.000 1.303 172 V CA -0.106 62.338 62.300 0.239 0.000 1.156 172 V CB 0.241 32.177 31.823 0.190 0.000 0.929 172 V HN 0.032 nan 8.190 nan 0.000 0.459 173 L N 2.097 123.420 121.223 0.166 0.000 2.417 173 L HA 0.347 4.689 4.340 0.005 0.000 0.268 173 L C -0.074 176.821 176.870 0.041 0.000 1.158 173 L CA 0.200 54.996 54.840 -0.072 0.000 0.819 173 L CB 0.389 42.215 42.059 -0.389 0.000 1.112 173 L HN 0.298 nan 8.230 nan 0.000 0.458 174 N N 2.719 121.427 118.700 0.013 0.000 2.949 174 N HA 0.222 4.964 4.740 0.005 0.000 0.243 174 N C 0.886 176.451 175.510 0.091 0.000 1.113 174 N CA -0.260 52.839 53.050 0.082 0.000 0.980 174 N CB 0.636 39.187 38.487 0.107 0.000 1.256 174 N HN 0.551 nan 8.380 nan 0.000 0.508 175 L N 0.120 121.415 121.223 0.119 0.000 2.127 175 L HA -0.174 4.169 4.340 0.005 0.000 0.211 175 L C 2.372 179.372 176.870 0.217 0.000 1.089 175 L CA 1.195 56.136 54.840 0.170 0.000 0.757 175 L CB -0.570 41.625 42.059 0.228 0.000 0.899 175 L HN 0.599 nan 8.230 nan 0.000 0.434 176 T N -3.477 111.198 114.554 0.202 0.000 3.129 176 T HA 0.040 4.393 4.350 0.005 0.000 0.251 176 T C 1.409 176.252 174.700 0.237 0.000 1.117 176 T CA -0.047 62.181 62.100 0.213 0.000 1.034 176 T CB 0.076 69.052 68.868 0.181 0.000 0.968 176 T HN 0.325 nan 8.240 nan 0.000 0.526 177 R N 0.905 121.568 120.500 0.271 0.000 2.549 177 R HA 0.222 4.564 4.340 0.005 0.000 0.361 177 R C 0.467 177.084 176.300 0.529 0.000 0.969 177 R CA 0.005 56.356 56.100 0.419 0.000 1.158 177 R CB -0.415 30.103 30.300 0.364 0.000 1.456 177 R HN 0.493 nan 8.270 nan 0.000 0.540 178 N N 0.533 119.426 118.700 0.321 0.000 2.234 178 N HA 0.077 4.820 4.740 0.005 0.000 0.227 178 N C 0.976 176.639 175.510 0.255 0.000 1.151 178 N CA 0.409 53.575 53.050 0.193 0.000 0.865 178 N CB 0.750 39.177 38.487 -0.101 0.000 1.066 178 N HN 0.261 nan 8.380 nan 0.000 0.515 179 G N 0.064 109.124 108.800 0.433 0.000 2.212 179 G HA2 -0.390 3.573 3.960 0.005 0.000 0.266 179 G HA3 -0.390 3.573 3.960 0.005 0.000 0.266 179 G C 0.469 175.609 174.900 0.401 0.000 0.978 179 G CA 0.639 46.045 45.100 0.510 0.000 0.632 179 G HN 0.340 nan 8.290 nan 0.000 0.537 180 Y N 0.802 121.179 120.300 0.127 0.000 2.206 180 Y HA 0.371 4.924 4.550 0.005 0.000 0.292 180 Y C 2.256 178.289 175.900 0.223 0.000 1.123 180 Y CA 1.521 59.708 58.100 0.145 0.000 1.142 180 Y CB -0.614 37.944 38.460 0.165 0.000 1.006 180 Y HN 1.360 nan 8.280 nan 0.000 0.518 181 G N -0.169 108.860 108.800 0.383 0.000 2.814 181 G HA2 0.078 4.041 3.960 0.005 0.000 0.677 181 G HA3 0.078 4.041 3.960 0.005 0.000 0.677 181 G C -0.517 174.547 174.900 0.273 0.000 1.429 181 G CA -0.257 45.011 45.100 0.279 0.000 0.868 181 G HN 0.811 nan 8.290 nan 0.000 0.553 182 S N -1.517 114.321 115.700 0.231 0.000 2.570 182 S HA 0.759 5.232 4.470 0.005 0.000 0.270 182 S C -0.287 174.437 174.600 0.206 0.000 1.149 182 S CA 0.064 58.404 58.200 0.234 0.000 0.837 182 S CB 1.678 65.028 63.200 0.249 0.000 1.124 182 S HN 1.611 nan 8.310 nan 0.000 0.465 183 T N 3.372 118.055 114.554 0.216 0.000 2.871 183 T HA 0.150 4.503 4.350 0.005 0.000 0.296 183 T C -0.363 174.436 174.700 0.165 0.000 0.998 183 T CA 0.244 62.443 62.100 0.165 0.000 1.162 183 T CB -0.086 68.889 68.868 0.178 0.000 0.947 183 T HN 0.464 nan 8.240 nan 0.000 0.536 184 Q N 2.542 122.386 119.800 0.074 0.000 2.290 184 Q HA 0.301 4.644 4.340 0.005 0.000 0.259 184 Q C -1.048 174.950 176.000 -0.004 0.000 0.941 184 Q CA -0.353 55.513 55.803 0.105 0.000 0.912 184 Q CB 1.364 30.171 28.738 0.116 0.000 1.244 184 Q HN 0.643 nan 8.270 nan 0.000 0.441 185 Y N 2.177 122.528 120.300 0.085 0.000 2.369 185 Y HA 0.382 4.934 4.550 0.004 0.000 0.337 185 Y C 0.379 176.350 175.900 0.119 0.000 0.961 185 Y CA -0.443 57.720 58.100 0.105 0.000 1.186 185 Y CB 0.868 39.360 38.460 0.054 0.000 1.139 185 Y HN 0.421 nan 8.280 nan 0.000 0.494 186 I N 5.211 125.929 120.570 0.247 0.000 2.301 186 I HA 0.299 4.472 4.170 0.005 0.000 0.292 186 I C 0.055 176.347 176.117 0.290 0.000 1.046 186 I CA -0.559 60.879 61.300 0.230 0.000 1.282 186 I CB 0.510 38.602 38.000 0.152 0.000 1.409 186 I HN 0.450 nan 8.210 nan 0.000 0.484 187 R N 6.206 126.884 120.500 0.296 0.000 2.370 187 R HA 0.437 4.780 4.340 0.005 0.000 0.309 187 R C -0.956 175.561 176.300 0.361 0.000 1.059 187 R CA 0.072 56.367 56.100 0.325 0.000 0.981 187 R CB 0.526 31.003 30.300 0.295 0.000 0.972 187 R HN 0.448 nan 8.270 nan 0.000 0.437 188 F N 0.811 120.803 119.950 0.070 0.000 2.688 188 F HA 0.326 4.855 4.527 0.003 0.000 0.308 188 F C -1.382 174.317 175.800 -0.168 0.000 1.117 188 F CA -0.610 57.140 58.000 -0.417 0.000 0.976 188 F CB 2.075 40.868 39.000 -0.345 0.000 1.291 188 F HN 0.378 nan 8.300 nan 0.000 0.439 189 S N 4.713 119.482 115.700 -1.552 0.000 2.557 189 S HA 0.631 5.104 4.470 0.005 0.000 0.291 189 S C -2.617 171.198 174.600 -1.308 0.000 1.116 189 S CA -1.512 56.235 58.200 -0.754 0.000 0.992 189 S CB 2.098 65.405 63.200 0.179 0.000 1.028 189 S HN 0.442 nan 8.310 nan 0.000 0.484 190 P HA 0.251 nan 4.420 nan 0.000 0.255 190 P C 0.011 177.142 177.300 -0.281 0.000 1.248 190 P CA 0.239 63.074 63.100 -0.442 0.000 0.807 190 P CB 0.102 31.633 31.700 -0.281 0.000 1.150 191 D N -0.938 119.321 120.400 -0.235 0.000 2.339 191 D HA 0.135 4.778 4.640 0.005 0.000 0.217 191 D C 0.128 175.936 176.300 -0.820 0.000 1.050 191 D CA 0.578 54.322 54.000 -0.427 0.000 0.856 191 D CB 0.136 40.711 40.800 -0.375 0.000 0.922 191 D HN 0.197 nan 8.370 nan 0.000 0.518 192 F N -0.790 119.046 119.950 -0.190 0.000 2.613 192 F HA 0.470 4.999 4.527 0.004 0.000 0.314 192 F C 0.484 176.154 175.800 -0.217 0.000 1.075 192 F CA -0.787 57.078 58.000 -0.225 0.000 0.945 192 F CB 2.345 41.148 39.000 -0.328 0.000 1.310 192 F HN -0.447 nan 8.300 nan 0.000 0.467 193 T N 0.261 114.766 114.554 -0.081 0.000 2.711 193 T HA 0.696 5.048 4.350 0.005 0.000 0.302 193 T C -2.026 172.482 174.700 -0.320 0.000 1.373 193 T CA -0.642 61.338 62.100 -0.199 0.000 1.000 193 T CB 0.799 69.812 68.868 0.242 0.000 1.483 193 T HN 0.286 nan 8.240 nan 0.000 0.499 194 F N 0.233 120.381 119.950 0.330 0.000 2.546 194 F HA 0.688 5.218 4.527 0.005 0.000 0.320 194 F C 0.940 176.970 175.800 0.384 0.000 1.076 194 F CA -0.839 57.314 58.000 0.255 0.000 0.928 194 F CB 1.941 41.032 39.000 0.152 0.000 1.189 194 F HN 0.671 nan 8.300 nan 0.000 0.465 195 G N 1.444 110.550 108.800 0.509 0.000 2.367 195 G HA2 0.586 4.549 3.960 0.005 0.000 0.314 195 G HA3 0.586 4.549 3.960 0.005 0.000 0.314 195 G C -1.447 173.687 174.900 0.390 0.000 1.130 195 G CA -0.408 44.965 45.100 0.455 0.000 0.864 195 G HN 0.541 nan 8.290 nan 0.000 0.486 196 F N -0.406 119.653 119.950 0.182 0.000 2.664 196 F HA 0.858 5.388 4.527 0.004 0.000 0.329 196 F C -0.219 175.668 175.800 0.146 0.000 1.090 196 F CA -1.747 56.327 58.000 0.125 0.000 0.978 196 F CB 1.124 40.178 39.000 0.089 0.000 1.378 196 F HN 0.394 nan 8.300 nan 0.000 0.495 197 E N -0.075 120.221 120.200 0.160 0.000 2.302 197 E HA 0.596 4.949 4.350 0.005 0.000 0.255 197 E C -1.054 175.618 176.600 0.120 0.000 1.099 197 E CA -0.373 56.079 56.400 0.087 0.000 0.929 197 E CB 0.577 30.333 29.700 0.093 0.000 1.203 197 E HN 0.671 nan 8.360 nan 0.000 0.459 211 G N 0.875 109.688 108.800 0.022 0.000 2.291 211 G HA2 -0.269 3.694 3.960 0.005 0.000 0.271 211 G HA3 -0.269 3.694 3.960 0.005 0.000 0.271 211 G C 0.566 175.463 174.900 -0.004 0.000 1.099 211 G CA 1.331 46.458 45.100 0.044 0.000 0.919 211 G HN 0.912 nan 8.290 nan 0.000 0.496 212 K N -1.021 119.296 120.400 -0.139 0.000 2.097 212 K HA 0.089 4.411 4.320 0.005 0.000 0.205 212 K C 0.576 176.780 176.600 -0.660 0.000 1.050 212 K CA 0.645 56.713 56.287 -0.364 0.000 0.938 212 K CB -0.018 32.218 32.500 -0.439 0.000 0.718 212 K HN 0.348 nan 8.250 nan 0.000 0.442 213 F N 0.658 120.285 119.950 -0.537 0.000 2.399 213 F HA 0.387 4.917 4.527 0.004 0.000 0.334 213 F C 0.230 175.632 175.800 -0.665 0.000 1.097 213 F CA -1.058 56.513 58.000 -0.715 0.000 1.076 213 F CB 1.492 39.945 39.000 -0.911 0.000 1.162 213 F HN -0.040 nan 8.300 nan 0.000 0.495 214 A N 1.983 124.600 122.820 -0.338 0.000 2.290 214 A HA 0.534 4.856 4.320 0.005 0.000 0.310 214 A C -0.111 177.715 177.584 0.402 0.000 1.202 214 A CA -0.592 51.392 52.037 -0.088 0.000 0.837 214 A CB 0.141 18.787 19.000 -0.591 0.000 1.139 214 A HN 0.715 nan 8.150 nan 0.000 0.509 215 T N 2.243 117.164 114.554 0.611 0.000 2.902 215 T HA 0.050 4.403 4.350 0.005 0.000 0.301 215 T C 0.200 175.206 174.700 0.510 0.000 1.012 215 T CA 0.414 62.846 62.100 0.554 0.000 1.151 215 T CB 0.114 69.275 68.868 0.488 0.000 0.946 215 T HN 0.672 nan 8.240 nan 0.000 0.542 216 D N 4.255 124.920 120.400 0.442 0.000 2.401 216 D HA 0.071 4.714 4.640 0.005 0.000 0.254 216 D C -1.413 175.054 176.300 0.279 0.000 1.192 216 D CA -2.167 52.084 54.000 0.418 0.000 0.885 216 D CB 1.392 42.334 40.800 0.237 0.000 1.147 216 D HN 0.152 nan 8.370 nan 0.000 0.478 217 P HA -0.087 nan 4.420 nan 0.000 0.223 217 P C 0.831 178.190 177.300 0.099 0.000 1.144 217 P CA 0.852 64.087 63.100 0.225 0.000 0.783 217 P CB 0.156 31.919 31.700 0.104 0.000 0.771 218 A N -0.537 122.251 122.820 -0.053 0.000 1.968 218 A HA -0.095 4.228 4.320 0.005 0.000 0.217 218 A C 2.270 179.737 177.584 -0.195 0.000 1.169 218 A CA 1.378 53.269 52.037 -0.244 0.000 0.638 218 A CB -1.490 17.192 19.000 -0.530 0.000 0.812 218 A HN 0.060 nan 8.150 nan 0.000 0.446 219 V N -0.216 119.660 119.914 -0.064 0.000 2.358 219 V HA -0.204 3.919 4.120 0.005 0.000 0.246 219 V C 2.719 178.861 176.094 0.080 0.000 1.047 219 V CA 2.399 64.757 62.300 0.098 0.000 1.035 219 V CB -1.287 30.650 31.823 0.190 0.000 0.658 219 V HN 0.589 nan 8.190 nan 0.000 0.452 220 T N 0.719 115.364 114.554 0.153 0.000 2.684 220 T HA -0.212 4.141 4.350 0.005 0.000 0.267 220 T C 1.920 176.670 174.700 0.083 0.000 1.036 220 T CA 1.906 64.158 62.100 0.254 0.000 1.148 220 T CB -0.400 68.787 68.868 0.531 0.000 0.863 220 T HN 0.283 nan 8.240 nan 0.000 0.436 221 L N 1.505 122.598 121.223 -0.217 0.000 2.046 221 L HA 0.069 4.412 4.340 0.005 0.000 0.208 221 L C 2.609 179.209 176.870 -0.449 0.000 1.077 221 L CA 1.860 56.314 54.840 -0.644 0.000 0.747 221 L CB -1.138 40.344 42.059 -0.961 0.000 0.896 221 L HN 0.244 nan 8.230 nan 0.000 0.432 222 A N -1.577 120.986 122.820 -0.428 0.000 1.972 222 A HA -0.302 4.020 4.320 0.005 0.000 0.219 222 A C 2.253 179.621 177.584 -0.361 0.000 1.169 222 A CA 1.740 53.407 52.037 -0.617 0.000 0.635 222 A CB -1.041 17.271 19.000 -1.147 0.000 0.810 222 A HN 0.751 nan 8.150 nan 0.000 0.446 223 H N -0.398 118.539 119.070 -0.222 0.000 2.353 223 H HA -0.102 4.456 4.556 0.004 0.000 0.300 223 H C 1.918 177.194 175.328 -0.085 0.000 1.090 223 H CA 1.854 57.847 56.048 -0.092 0.000 1.327 223 H CB 0.132 29.941 29.762 0.077 0.000 1.383 223 H HN 0.366 nan 8.280 nan 0.000 0.508 224 E N 0.555 120.831 120.200 0.126 0.000 2.106 224 E HA -0.111 4.242 4.350 0.005 0.000 0.192 224 E C 2.551 179.137 176.600 -0.023 0.000 0.984 224 E CA 0.681 57.169 56.400 0.146 0.000 0.806 224 E CB -0.236 29.534 29.700 0.117 0.000 0.750 224 E HN 0.553 nan 8.360 nan 0.000 0.458 225 L N 0.410 121.531 121.223 -0.170 0.000 2.083 225 L HA -0.151 4.191 4.340 0.005 0.000 0.209 225 L C 2.469 179.218 176.870 -0.202 0.000 1.083 225 L CA 0.793 55.518 54.840 -0.192 0.000 0.752 225 L CB -0.389 41.484 42.059 -0.310 0.000 0.899 225 L HN 0.093 nan 8.230 nan 0.000 0.433 226 I N -1.190 119.209 120.570 -0.286 0.000 2.179 226 I HA -0.320 3.853 4.170 0.005 0.000 0.242 226 I C 2.655 178.394 176.117 -0.630 0.000 1.088 226 I CA 1.077 62.136 61.300 -0.401 0.000 1.357 226 I CB -0.520 37.234 38.000 -0.410 0.000 1.051 226 I HN 0.297 nan 8.210 nan 0.000 0.409 227 H N 0.704 119.526 119.070 -0.413 0.000 2.319 227 H HA -0.142 4.417 4.556 0.004 0.000 0.299 227 H C 2.362 177.604 175.328 -0.142 0.000 1.092 227 H CA 1.704 57.585 56.048 -0.279 0.000 1.302 227 H CB -0.426 29.288 29.762 -0.079 0.000 1.373 227 H HN 0.378 nan 8.280 nan 0.000 0.497 228 A N 0.741 123.590 122.820 0.047 0.000 1.908 228 A HA -0.145 4.178 4.320 0.005 0.000 0.218 228 A C 2.859 180.507 177.584 0.107 0.000 1.181 228 A CA 1.787 53.874 52.037 0.083 0.000 0.627 228 A CB -1.187 17.851 19.000 0.064 0.000 0.818 228 A HN 0.491 nan 8.150 nan 0.000 0.445 229 G N -0.846 107.973 108.800 0.033 0.000 2.459 229 G HA2 -0.262 3.701 3.960 0.005 0.000 0.217 229 G HA3 -0.262 3.701 3.960 0.005 0.000 0.217 229 G C 1.344 176.419 174.900 0.293 0.000 1.183 229 G CA 1.195 46.390 45.100 0.157 0.000 0.776 229 G HN 0.801 nan 8.290 nan 0.000 0.552 230 H N 0.158 119.307 119.070 0.132 0.000 2.319 230 H HA -0.047 4.512 4.556 0.005 0.000 0.297 230 H C 2.968 178.397 175.328 0.169 0.000 1.097 230 H CA 1.156 57.263 56.048 0.099 0.000 1.285 230 H CB 0.031 29.821 29.762 0.046 0.000 1.368 230 H HN 0.232 nan 8.280 nan 0.000 0.495 231 R N 0.417 121.093 120.500 0.294 0.000 2.115 231 R HA -0.047 4.295 4.340 0.005 0.000 0.226 231 R C 2.263 178.710 176.300 0.245 0.000 1.100 231 R CA 0.723 56.968 56.100 0.241 0.000 0.980 231 R CB -0.056 30.361 30.300 0.195 0.000 0.875 231 R HN 0.298 nan 8.270 nan 0.000 0.445 232 L N -0.829 120.546 121.223 0.254 0.000 2.291 232 L HA -0.102 4.241 4.340 0.005 0.000 0.214 232 L C 1.126 178.050 176.870 0.090 0.000 1.120 232 L CA 0.949 55.891 54.840 0.169 0.000 0.799 232 L CB 0.028 42.166 42.059 0.131 0.000 0.925 232 L HN 0.170 nan 8.230 nan 0.000 0.446 233 Y N -0.446 119.976 120.300 0.204 0.000 2.457 233 Y HA 0.263 4.815 4.550 0.005 0.000 0.263 233 Y C 1.642 177.758 175.900 0.361 0.000 1.164 233 Y CA 0.163 58.422 58.100 0.264 0.000 1.274 233 Y CB 0.226 38.846 38.460 0.268 0.000 1.097 233 Y HN 0.166 nan 8.280 nan 0.000 0.523 234 G N 1.940 110.968 108.800 0.380 0.000 2.221 234 G HA2 -0.306 3.657 3.960 0.005 0.000 0.265 234 G HA3 -0.306 3.657 3.960 0.005 0.000 0.265 234 G C 0.538 175.569 174.900 0.218 0.000 1.041 234 G CA 0.779 46.081 45.100 0.336 0.000 0.807 234 G HN 0.668 nan 8.290 nan 0.000 0.502 235 I N -3.238 117.350 120.570 0.031 0.000 3.833 235 I HA 0.766 4.939 4.170 0.005 0.000 0.328 235 I C 0.953 176.838 176.117 -0.388 0.000 1.554 235 I CA -0.224 60.721 61.300 -0.592 0.000 1.116 235 I CB 0.488 38.188 38.000 -0.500 0.000 1.182 235 I HN 0.348 nan 8.210 nan 0.000 0.459 236 A N 2.219 125.021 122.820 -0.030 0.000 2.462 236 A HA 0.476 4.799 4.320 0.005 0.000 0.243 236 A C 0.350 177.971 177.584 0.061 0.000 1.076 236 A CA -0.171 51.896 52.037 0.051 0.000 0.773 236 A CB 0.214 19.305 19.000 0.153 0.000 1.010 236 A HN 0.367 nan 8.150 nan 0.000 0.493 237 I N 3.003 123.559 120.570 -0.024 0.000 2.471 237 I HA 0.005 4.178 4.170 0.005 0.000 0.286 237 I C 0.880 176.985 176.117 -0.019 0.000 1.079 237 I CA -0.244 60.979 61.300 -0.128 0.000 1.398 237 I CB -0.295 37.541 38.000 -0.273 0.000 1.403 237 I HN 0.705 nan 8.210 nan 0.000 0.530 238 N N 9.485 128.185 118.700 -0.000 0.000 2.294 238 N HA -0.061 4.682 4.740 0.005 0.000 0.263 238 N C -1.727 173.804 175.510 0.035 0.000 1.281 238 N CA -0.685 52.389 53.050 0.040 0.000 0.846 238 N CB 1.052 39.565 38.487 0.043 0.000 1.061 238 N HN 0.302 nan 8.380 nan 0.000 0.478 239 P HA -0.079 nan 4.420 nan 0.000 0.228 239 P C 0.647 177.952 177.300 0.009 0.000 1.151 239 P CA 0.756 63.871 63.100 0.025 0.000 0.770 239 P CB 0.045 31.762 31.700 0.029 0.000 0.786 240 N N -0.376 118.338 118.700 0.022 0.000 2.550 240 N HA -0.101 4.642 4.740 0.005 0.000 0.186 240 N C 0.312 175.832 175.510 0.016 0.000 1.110 240 N CA 0.592 53.653 53.050 0.017 0.000 0.912 240 N CB -0.569 37.937 38.487 0.031 0.000 0.968 240 N HN -0.068 nan 8.380 nan 0.000 0.448 241 R N 1.427 121.947 120.500 0.034 0.000 2.205 241 R HA 0.320 4.662 4.340 0.005 0.000 0.342 241 R C -0.204 175.886 176.300 -0.351 0.000 1.058 241 R CA -0.590 55.538 56.100 0.048 0.000 0.904 241 R CB 0.417 30.963 30.300 0.411 0.000 1.089 241 R HN 0.173 nan 8.270 nan 0.000 0.471 242 V N -0.225 119.396 119.914 -0.489 0.000 3.040 242 V HA 0.667 4.789 4.120 0.005 0.000 0.312 242 V C -0.805 174.940 176.094 -0.583 0.000 1.115 242 V CA -1.329 60.636 62.300 -0.558 0.000 0.998 242 V CB 2.400 34.089 31.823 -0.224 0.000 1.042 242 V HN 0.465 nan 8.190 nan 0.000 0.433 243 F N 2.027 121.671 119.950 -0.510 0.000 2.427 243 F HA 0.669 5.199 4.527 0.004 0.000 0.346 243 F C 0.221 175.948 175.800 -0.122 0.000 1.120 243 F CA -0.855 57.032 58.000 -0.189 0.000 1.033 243 F CB 1.602 40.605 39.000 0.004 0.000 1.126 243 F HN 0.606 nan 8.300 nan 0.000 0.462 244 K N 5.750 125.680 120.400 -0.783 0.000 2.316 244 K HA 0.368 4.691 4.320 0.005 0.000 0.289 244 K C -0.824 175.130 176.600 -1.078 0.000 1.070 244 K CA -0.591 55.294 56.287 -0.670 0.000 0.928 244 K CB 1.191 33.460 32.500 -0.385 0.000 1.039 244 K HN 0.449 nan 8.250 nan 0.000 0.480 245 V N 4.586 124.112 119.914 -0.647 0.000 2.479 245 V HA -0.029 4.094 4.120 0.005 0.000 0.281 245 V C 0.786 176.690 176.094 -0.316 0.000 1.031 245 V CA -0.072 61.935 62.300 -0.489 0.000 1.038 245 V CB 0.310 32.017 31.823 -0.194 0.000 0.981 245 V HN 0.888 nan 8.190 nan 0.000 0.478 246 N N 2.287 120.855 118.700 -0.220 0.000 2.305 246 N HA -0.041 4.701 4.740 0.005 0.000 0.248 246 N C 1.073 176.595 175.510 0.020 0.000 1.290 246 N CA 0.366 53.369 53.050 -0.078 0.000 0.873 246 N CB 0.099 38.555 38.487 -0.052 0.000 1.261 246 N HN 0.586 nan 8.380 nan 0.000 0.504 247 T N -1.888 112.671 114.554 0.009 0.000 2.833 247 T HA -0.110 4.243 4.350 0.005 0.000 0.269 247 T C 0.681 175.410 174.700 0.050 0.000 1.054 247 T CA 1.544 63.684 62.100 0.067 0.000 1.135 247 T CB -0.425 68.466 68.868 0.040 0.000 0.869 247 T HN 0.597 nan 8.240 nan 0.000 0.466 248 N N 0.379 119.086 118.700 0.012 0.000 3.517 248 N HA 0.502 5.245 4.740 0.005 0.000 0.329 248 N C -0.461 175.050 175.510 0.002 0.000 1.569 248 N CA -0.334 52.724 53.050 0.013 0.000 0.852 248 N CB 0.482 38.975 38.487 0.010 0.000 1.955 248 N HN 0.602 nan 8.380 nan 0.000 0.555 255 G N 3.230 112.004 108.800 -0.044 0.000 2.659 255 G HA2 -0.161 3.801 3.960 0.005 0.000 0.202 255 G HA3 -0.161 3.801 3.960 0.005 0.000 0.202 255 G C -0.077 174.795 174.900 -0.048 0.000 1.186 255 G CA -0.250 44.826 45.100 -0.040 0.000 0.783 255 G HN 0.934 nan 8.290 nan 0.000 0.521 256 L N 1.848 123.051 121.223 -0.032 0.000 2.559 256 L HA 0.374 4.717 4.340 0.005 0.000 0.282 256 L C 0.631 177.458 176.870 -0.071 0.000 1.232 256 L CA 0.693 55.523 54.840 -0.017 0.000 0.885 256 L CB 0.323 42.401 42.059 0.033 0.000 1.131 256 L HN 0.435 nan 8.230 nan 0.000 0.498 257 E N 1.623 121.797 120.200 -0.043 0.000 2.299 257 E HA 0.669 5.022 4.350 0.005 0.000 0.265 257 E C -1.338 175.262 176.600 0.001 0.000 0.911 257 E CA -0.754 55.603 56.400 -0.071 0.000 0.789 257 E CB 3.190 32.845 29.700 -0.076 0.000 1.246 257 E HN 0.256 nan 8.360 nan 0.000 0.427 258 V N 1.460 121.383 119.914 0.014 0.000 2.760 258 V HA 0.367 4.490 4.120 0.005 0.000 0.309 258 V C -0.828 175.273 176.094 0.011 0.000 1.077 258 V CA -0.493 61.857 62.300 0.084 0.000 0.910 258 V CB 2.142 34.071 31.823 0.176 0.000 1.008 258 V HN 0.858 nan 8.190 nan 0.000 0.424 259 S N 5.256 120.962 115.700 0.010 0.000 2.580 259 S HA 0.348 4.821 4.470 0.005 0.000 0.274 259 S C 0.779 175.393 174.600 0.024 0.000 1.329 259 S CA -0.223 57.950 58.200 -0.046 0.000 1.036 259 S CB 0.734 63.944 63.200 0.016 0.000 0.919 259 S HN 0.565 nan 8.310 nan 0.000 0.515 260 F N 1.197 121.205 119.950 0.096 0.000 2.161 260 F HA -0.002 4.528 4.527 0.004 0.000 0.300 260 F C 2.518 178.333 175.800 0.026 0.000 1.089 260 F CA 1.442 59.491 58.000 0.082 0.000 1.282 260 F CB -1.172 37.893 39.000 0.110 0.000 1.010 260 F HN 0.772 nan 8.300 nan 0.000 0.485 261 E N 0.598 120.912 120.200 0.190 0.000 2.085 261 E HA -0.208 4.144 4.350 0.005 0.000 0.194 261 E C 1.976 178.678 176.600 0.171 0.000 0.994 261 E CA 1.751 58.241 56.400 0.149 0.000 0.801 261 E CB -0.223 29.570 29.700 0.156 0.000 0.743 261 E HN 0.274 nan 8.360 nan 0.000 0.453 262 E N 0.070 120.333 120.200 0.106 0.000 2.072 262 E HA -0.091 4.262 4.350 0.005 0.000 0.190 262 E C 2.353 178.840 176.600 -0.188 0.000 0.982 262 E CA 0.803 57.158 56.400 -0.075 0.000 0.803 262 E CB -0.271 29.251 29.700 -0.298 0.000 0.755 262 E HN 0.373 nan 8.360 nan 0.000 0.453 263 L N 0.808 122.009 121.223 -0.037 0.000 2.042 263 L HA -0.188 4.155 4.340 0.005 0.000 0.210 263 L C 2.858 179.801 176.870 0.120 0.000 1.076 263 L CA 1.486 56.377 54.840 0.085 0.000 0.749 263 L CB -0.456 41.732 42.059 0.215 0.000 0.893 263 L HN 0.084 nan 8.230 nan 0.000 0.432 264 R N -0.241 120.315 120.500 0.093 0.000 2.075 264 R HA -0.145 4.197 4.340 0.005 0.000 0.232 264 R C 2.107 178.438 176.300 0.051 0.000 1.126 264 R CA 1.951 58.081 56.100 0.049 0.000 0.963 264 R CB -0.461 29.832 30.300 -0.012 0.000 0.858 264 R HN 0.197 nan 8.270 nan 0.000 0.435 265 T N 0.680 115.254 114.554 0.033 0.000 2.746 265 T HA -0.147 4.206 4.350 0.005 0.000 0.267 265 T C 1.296 175.977 174.700 -0.032 0.000 1.039 265 T CA 1.547 63.581 62.100 -0.109 0.000 1.142 265 T CB -0.333 68.212 68.868 -0.539 0.000 0.866 265 T HN 0.272 nan 8.240 nan 0.000 0.444 266 F N 1.440 121.375 119.950 -0.026 0.000 2.128 266 F HA 0.235 4.765 4.527 0.004 0.000 0.295 266 F C 1.727 177.580 175.800 0.088 0.000 1.100 266 F CA 1.155 59.221 58.000 0.110 0.000 1.260 266 F CB -0.672 38.447 39.000 0.199 0.000 1.009 266 F HN 0.388 nan 8.300 nan 0.000 0.476 267 G N -0.173 108.729 108.800 0.170 0.000 2.539 267 G HA2 0.044 4.006 3.960 0.005 0.000 0.256 267 G HA3 0.044 4.006 3.960 0.005 0.000 0.256 267 G C 0.900 175.872 174.900 0.121 0.000 1.233 267 G CA 0.186 45.322 45.100 0.059 0.000 0.936 267 G HN 1.496 nan 8.290 nan 0.000 0.571 268 G N -1.048 107.760 108.800 0.013 0.000 2.651 268 G HA2 -0.338 3.624 3.960 0.005 0.000 0.315 268 G HA3 -0.338 3.624 3.960 0.005 0.000 0.315 268 G C 1.206 176.179 174.900 0.123 0.000 1.258 268 G CA 2.391 47.528 45.100 0.062 0.000 1.002 268 G HN 2.373 nan 8.290 nan 0.000 0.551 269 H N 1.771 120.917 119.070 0.127 0.000 2.387 269 H HA -0.081 4.478 4.556 0.004 0.000 0.299 269 H C 2.065 177.370 175.328 -0.039 0.000 1.099 269 H CA 2.320 58.397 56.048 0.048 0.000 1.315 269 H CB -0.273 29.551 29.762 0.104 0.000 1.380 269 H HN 0.488 nan 8.280 nan 0.000 0.513 270 D N 0.617 121.146 120.400 0.215 0.000 2.371 270 D HA 0.009 4.651 4.640 0.005 0.000 0.221 270 D C 2.101 178.353 176.300 -0.079 0.000 0.986 270 D CA 0.782 54.874 54.000 0.153 0.000 0.899 270 D CB -0.317 40.746 40.800 0.438 0.000 0.902 270 D HN 0.494 nan 8.370 nan 0.000 0.530 271 A N 0.928 123.680 122.820 -0.113 0.000 2.076 271 A HA -0.239 4.084 4.320 0.005 0.000 0.220 271 A C 2.056 179.460 177.584 -0.300 0.000 1.160 271 A CA 1.432 53.380 52.037 -0.148 0.000 0.653 271 A CB -0.513 18.419 19.000 -0.114 0.000 0.801 271 A HN 0.197 nan 8.150 nan 0.000 0.455 272 K N -1.168 118.891 120.400 -0.568 0.000 2.160 272 K HA -0.168 4.155 4.320 0.005 0.000 0.206 272 K C 0.793 176.995 176.600 -0.663 0.000 1.047 272 K CA 1.815 57.666 56.287 -0.727 0.000 0.930 272 K CB -0.275 31.546 32.500 -1.131 0.000 0.720 272 K HN 0.468 nan 8.250 nan 0.000 0.450 273 F N 0.631 120.387 119.950 -0.324 0.000 2.727 273 F HA 0.271 4.801 4.527 0.004 0.000 0.302 273 F C 0.461 176.085 175.800 -0.293 0.000 1.097 273 F CA -0.315 57.349 58.000 -0.560 0.000 1.330 273 F CB 0.053 38.356 39.000 -1.162 0.000 1.084 273 F HN -0.160 nan 8.300 nan 0.000 0.578 274 I N 1.278 121.809 120.570 -0.066 0.000 2.396 274 I HA 0.027 4.200 4.170 0.005 0.000 0.289 274 I C 0.203 176.195 176.117 -0.209 0.000 1.056 274 I CA -0.538 60.664 61.300 -0.164 0.000 1.365 274 I CB 0.301 38.199 38.000 -0.170 0.000 1.407 274 I HN -0.120 nan 8.210 nan 0.000 0.509 275 D N 4.980 125.202 120.400 -0.298 0.000 2.363 275 D HA -0.046 4.597 4.640 0.005 0.000 0.263 275 D C 1.129 177.306 176.300 -0.206 0.000 1.258 275 D CA 0.490 54.395 54.000 -0.158 0.000 0.907 275 D CB 1.132 41.896 40.800 -0.060 0.000 1.107 275 D HN 0.518 nan 8.370 nan 0.000 0.495 276 S N 3.536 119.155 115.700 -0.134 0.000 2.370 276 S HA -0.146 4.327 4.470 0.005 0.000 0.226 276 S C 2.075 176.589 174.600 -0.143 0.000 1.033 276 S CA 0.844 58.969 58.200 -0.124 0.000 1.011 276 S CB -0.138 63.009 63.200 -0.089 0.000 0.852 276 S HN 0.627 nan 8.310 nan 0.000 0.457 277 L N 0.879 122.022 121.223 -0.132 0.000 2.042 277 L HA -0.173 4.170 4.340 0.005 0.000 0.210 277 L C 2.859 179.585 176.870 -0.240 0.000 1.076 277 L CA 1.510 56.264 54.840 -0.145 0.000 0.749 277 L CB -0.714 41.284 42.059 -0.101 0.000 0.893 277 L HN 0.439 nan 8.230 nan 0.000 0.432 278 Q N -0.160 119.455 119.800 -0.309 0.000 2.079 278 Q HA -0.258 4.085 4.340 0.005 0.000 0.200 278 Q C 2.109 177.570 176.000 -0.898 0.000 0.974 278 Q CA 1.574 57.021 55.803 -0.593 0.000 0.840 278 Q CB -0.085 28.370 28.738 -0.473 0.000 0.898 278 Q HN 0.475 nan 8.270 nan 0.000 0.430 279 E N 0.747 120.681 120.200 -0.443 0.000 2.153 279 E HA -0.186 4.166 4.350 0.005 0.000 0.194 279 E C 1.673 178.206 176.600 -0.111 0.000 0.988 279 E CA 0.902 57.229 56.400 -0.122 0.000 0.811 279 E CB 0.162 29.869 29.700 0.012 0.000 0.746 279 E HN 0.251 nan 8.360 nan 0.000 0.466 280 N N 0.733 119.325 118.700 -0.180 0.000 2.120 280 N HA -0.163 4.580 4.740 0.005 0.000 0.188 280 N C 1.499 176.912 175.510 -0.162 0.000 1.024 280 N CA 1.328 54.297 53.050 -0.135 0.000 0.852 280 N CB -0.175 38.236 38.487 -0.126 0.000 1.003 280 N HN 0.337 nan 8.380 nan 0.000 0.424 281 E N -0.016 120.013 120.200 -0.285 0.000 2.070 281 E HA -0.182 4.171 4.350 0.005 0.000 0.197 281 E C 1.763 178.275 176.600 -0.147 0.000 1.004 281 E CA 1.153 57.389 56.400 -0.273 0.000 0.805 281 E CB -0.256 29.185 29.700 -0.432 0.000 0.744 281 E HN 0.292 nan 8.360 nan 0.000 0.451 282 F N 0.753 120.703 119.950 -0.001 0.000 2.075 282 F HA -0.108 4.422 4.527 0.005 0.000 0.297 282 F C 2.527 178.388 175.800 0.103 0.000 1.113 282 F CA 1.137 59.172 58.000 0.058 0.000 1.218 282 F CB -0.912 38.239 39.000 0.251 0.000 0.984 282 F HN -0.095 nan 8.300 nan 0.000 0.472 283 R N 0.302 120.923 120.500 0.202 0.000 2.096 283 R HA -0.215 4.128 4.340 0.005 0.000 0.240 283 R C 2.212 178.490 176.300 -0.036 0.000 1.139 283 R CA 1.576 57.606 56.100 -0.117 0.000 0.952 283 R CB -0.695 29.504 30.300 -0.168 0.000 0.854 283 R HN 0.291 nan 8.270 nan 0.000 0.436 284 L N -0.217 120.985 121.223 -0.035 0.000 2.056 284 L HA -0.158 4.185 4.340 0.005 0.000 0.207 284 L C 1.991 178.859 176.870 -0.003 0.000 1.078 284 L CA 1.724 56.535 54.840 -0.048 0.000 0.749 284 L CB -0.835 41.191 42.059 -0.055 0.000 0.901 284 L HN 0.241 nan 8.230 nan 0.000 0.433 285 Y N -1.005 119.211 120.300 -0.140 0.000 2.151 285 Y HA -0.347 4.206 4.550 0.004 0.000 0.284 285 Y C 2.157 177.918 175.900 -0.232 0.000 1.166 285 Y CA 2.215 60.179 58.100 -0.226 0.000 1.163 285 Y CB -0.424 37.823 38.460 -0.356 0.000 0.974 285 Y HN 0.299 nan 8.280 nan 0.000 0.511 286 Y N -2.057 118.287 120.300 0.073 0.000 2.337 286 Y HA -0.143 4.410 4.550 0.005 0.000 0.293 286 Y C 2.297 177.978 175.900 -0.365 0.000 1.123 286 Y CA 0.981 59.056 58.100 -0.041 0.000 1.201 286 Y CB -1.385 37.184 38.460 0.182 0.000 1.011 286 Y HN 0.287 nan 8.280 nan 0.000 0.545 287 Y N 1.434 121.381 120.300 -0.588 0.000 2.081 287 Y HA -0.351 4.202 4.550 0.005 0.000 0.280 287 Y C 1.830 177.413 175.900 -0.528 0.000 1.163 287 Y CA 2.164 59.571 58.100 -1.155 0.000 1.135 287 Y CB -0.901 36.887 38.460 -1.119 0.000 0.970 287 Y HN 0.154 nan 8.280 nan 0.000 0.498 288 N N -0.278 118.176 118.700 -0.410 0.000 2.120 288 N HA -0.184 4.559 4.740 0.005 0.000 0.188 288 N C 1.720 177.033 175.510 -0.329 0.000 1.024 288 N CA 1.303 54.120 53.050 -0.389 0.000 0.852 288 N CB -0.087 38.255 38.487 -0.242 0.000 1.003 288 N HN 0.195 nan 8.380 nan 0.000 0.424 289 K N 0.547 120.785 120.400 -0.271 0.000 2.032 289 K HA -0.099 4.224 4.320 0.005 0.000 0.209 289 K C 1.649 178.258 176.600 0.015 0.000 1.048 289 K CA 1.073 57.293 56.287 -0.112 0.000 0.927 289 K CB -0.628 31.897 32.500 0.041 0.000 0.712 289 K HN 0.195 nan 8.250 nan 0.000 0.441 290 F N 1.785 121.576 119.950 -0.265 0.000 2.216 290 F HA -0.116 4.414 4.527 0.005 0.000 0.300 290 F C 2.184 177.739 175.800 -0.408 0.000 1.085 290 F CA 0.906 58.695 58.000 -0.352 0.000 1.326 290 F CB -0.581 38.331 39.000 -0.148 0.000 1.027 290 F HN 0.046 nan 8.300 nan 0.000 0.497 291 K N -0.003 120.239 120.400 -0.263 0.000 2.057 291 K HA -0.155 4.167 4.320 0.005 0.000 0.206 291 K C 1.669 178.142 176.600 -0.212 0.000 1.050 291 K CA 1.495 57.605 56.287 -0.295 0.000 0.935 291 K CB -0.230 32.018 32.500 -0.420 0.000 0.715 291 K HN 0.118 nan 8.250 nan 0.000 0.439 292 D N 0.879 121.158 120.400 -0.202 0.000 2.178 292 D HA -0.134 4.508 4.640 0.005 0.000 0.201 292 D C 1.844 178.022 176.300 -0.203 0.000 0.980 292 D CA 0.988 54.894 54.000 -0.157 0.000 0.842 292 D CB -0.100 40.625 40.800 -0.125 0.000 0.948 292 D HN 0.217 nan 8.370 nan 0.000 0.472 293 I N 1.188 121.545 120.570 -0.355 0.000 2.202 293 I HA -0.233 3.939 4.170 0.005 0.000 0.242 293 I C 2.550 178.428 176.117 -0.398 0.000 1.091 293 I CA 0.885 61.802 61.300 -0.640 0.000 1.368 293 I CB -0.273 37.067 38.000 -1.100 0.000 1.058 293 I HN -0.081 nan 8.210 nan 0.000 0.410 294 A N 0.514 123.166 122.820 -0.280 0.000 1.903 294 A HA -0.266 4.057 4.320 0.005 0.000 0.219 294 A C 2.484 180.068 177.584 0.001 0.000 1.191 294 A CA 2.604 54.587 52.037 -0.090 0.000 0.638 294 A CB -0.960 18.022 19.000 -0.030 0.000 0.823 294 A HN 0.427 nan 8.150 nan 0.000 0.451 295 S N -0.613 115.064 115.700 -0.038 0.000 2.370 295 S HA -0.150 4.323 4.470 0.005 0.000 0.226 295 S C 2.029 176.651 174.600 0.036 0.000 1.033 295 S CA 1.809 60.011 58.200 0.003 0.000 1.011 295 S CB -0.673 62.513 63.200 -0.022 0.000 0.852 295 S HN 0.720 nan 8.310 nan 0.000 0.457 296 T N 2.994 117.559 114.554 0.018 0.000 2.746 296 T HA 0.011 4.364 4.350 0.005 0.000 0.267 296 T C 1.753 176.537 174.700 0.141 0.000 1.039 296 T CA 1.032 63.186 62.100 0.089 0.000 1.142 296 T CB -0.489 68.458 68.868 0.133 0.000 0.866 296 T HN 0.265 nan 8.240 nan 0.000 0.444 297 L N 1.160 122.471 121.223 0.147 0.000 2.079 297 L HA -0.131 4.212 4.340 0.005 0.000 0.210 297 L C 2.487 179.501 176.870 0.240 0.000 1.081 297 L CA 0.998 55.962 54.840 0.207 0.000 0.752 297 L CB -0.649 41.508 42.059 0.164 0.000 0.896 297 L HN 0.206 nan 8.230 nan 0.000 0.433 298 N N 0.434 119.261 118.700 0.212 0.000 2.309 298 N HA -0.133 4.610 4.740 0.005 0.000 0.182 298 N C 1.638 177.207 175.510 0.098 0.000 1.018 298 N CA 1.094 54.234 53.050 0.151 0.000 0.876 298 N CB -0.067 38.486 38.487 0.109 0.000 0.972 298 N HN 0.427 nan 8.380 nan 0.000 0.434 299 K N 0.425 120.881 120.400 0.093 0.000 2.305 299 K HA 0.217 4.540 4.320 0.005 0.000 0.199 299 K C 0.648 177.294 176.600 0.077 0.000 1.047 299 K CA 0.040 56.371 56.287 0.073 0.000 0.976 299 K CB 0.240 32.780 32.500 0.067 0.000 0.765 299 K HN 0.029 nan 8.250 nan 0.000 0.474 300 A N 1.996 124.874 122.820 0.097 0.000 2.546 300 A HA -0.002 4.321 4.320 0.005 0.000 0.243 300 A C 0.648 178.278 177.584 0.077 0.000 1.063 300 A CA 0.328 52.420 52.037 0.092 0.000 0.757 300 A CB 0.282 19.347 19.000 0.108 0.000 0.991 300 A HN 0.058 nan 8.150 nan 0.000 0.503 301 K N 0.600 121.040 120.400 0.067 0.000 2.464 301 K HA 0.152 4.475 4.320 0.005 0.000 0.206 301 K C 0.253 176.887 176.600 0.055 0.000 1.186 301 K CA 1.002 57.322 56.287 0.055 0.000 0.990 301 K CB 0.430 32.958 32.500 0.046 0.000 1.003 301 K HN 0.867 nan 8.250 nan 0.000 0.562 302 S N -0.284 115.455 115.700 0.064 0.000 2.651 302 S HA 0.719 5.192 4.470 0.005 0.000 0.279 302 S C -0.880 173.772 174.600 0.087 0.000 1.148 302 S CA -0.865 57.375 58.200 0.067 0.000 0.837 302 S CB 2.144 65.380 63.200 0.060 0.000 1.138 302 S HN 0.090 nan 8.310 nan 0.000 0.478 303 I N 1.058 121.687 120.570 0.097 0.000 2.692 303 I HA 0.583 4.756 4.170 0.005 0.000 0.293 303 I C -1.701 174.509 176.117 0.155 0.000 1.200 303 I CA -0.971 60.418 61.300 0.149 0.000 1.036 303 I CB 1.963 40.047 38.000 0.141 0.000 1.258 303 I HN 0.647 nan 8.210 nan 0.000 0.421 304 V N 6.748 126.775 119.914 0.189 0.000 2.465 304 V HA 0.925 5.048 4.120 0.005 0.000 0.279 304 V C 0.486 176.680 176.094 0.167 0.000 1.045 304 V CA 0.454 62.830 62.300 0.127 0.000 0.938 304 V CB 0.558 32.416 31.823 0.058 0.000 0.986 304 V HN 1.070 nan 8.190 nan 0.000 0.467 305 G N 3.261 112.130 108.800 0.115 0.000 2.335 305 G HA2 0.147 4.110 3.960 0.005 0.000 0.592 305 G HA3 0.147 4.110 3.960 0.005 0.000 0.592 305 G C 0.038 174.996 174.900 0.097 0.000 1.442 305 G CA -0.068 45.103 45.100 0.118 0.000 0.976 305 G HN 1.001 nan 8.290 nan 0.000 0.652 306 T N -2.611 111.984 114.554 0.069 0.000 3.069 306 T HA 0.304 4.657 4.350 0.005 0.000 0.252 306 T C 1.705 176.421 174.700 0.027 0.000 1.053 306 T CA 1.876 64.000 62.100 0.040 0.000 0.964 306 T CB 0.456 69.338 68.868 0.023 0.000 1.005 306 T HN 0.548 nan 8.240 nan 0.000 0.532 307 T N 1.883 116.462 114.554 0.043 0.000 2.980 307 T HA 0.598 4.951 4.350 0.005 0.000 0.239 307 T C 0.937 175.601 174.700 -0.060 0.000 1.011 307 T CA 0.485 62.585 62.100 0.000 0.000 1.171 307 T CB -0.115 68.768 68.868 0.025 0.000 0.873 307 T HN 0.602 nan 8.240 nan 0.000 0.431 308 A N 1.791 124.592 122.820 -0.032 0.000 2.320 308 A HA 0.717 5.040 4.320 0.005 0.000 0.334 308 A C 0.292 177.846 177.584 -0.050 0.000 1.147 308 A CA -0.704 51.248 52.037 -0.141 0.000 0.820 308 A CB 0.866 19.776 19.000 -0.151 0.000 1.218 308 A HN 0.399 nan 8.150 nan 0.000 0.482 309 S N 0.801 116.480 115.700 -0.035 0.000 2.632 309 S HA 0.347 4.819 4.470 0.005 0.000 0.271 309 S C 0.985 175.594 174.600 0.015 0.000 1.260 309 S CA -0.308 57.901 58.200 0.015 0.000 1.010 309 S CB 0.786 64.006 63.200 0.034 0.000 0.965 309 S HN 1.202 nan 8.310 nan 0.000 0.534 310 L N 1.155 122.389 121.223 0.018 0.000 2.043 310 L HA -0.112 4.231 4.340 0.005 0.000 0.212 310 L C 2.646 179.532 176.870 0.025 0.000 1.075 310 L CA 2.083 56.929 54.840 0.011 0.000 0.752 310 L CB -1.261 40.824 42.059 0.044 0.000 0.891 310 L HN 0.988 nan 8.230 nan 0.000 0.432 311 Q N -2.342 117.490 119.800 0.054 0.000 2.167 311 Q HA -0.246 4.097 4.340 0.005 0.000 0.202 311 Q C 2.156 178.186 176.000 0.049 0.000 0.970 311 Q CA 1.644 57.489 55.803 0.069 0.000 0.855 311 Q CB -0.299 28.480 28.738 0.067 0.000 0.911 311 Q HN 0.672 nan 8.270 nan 0.000 0.438 312 Y N -0.059 120.194 120.300 -0.078 0.000 2.089 312 Y HA -0.286 4.268 4.550 0.005 0.000 0.282 312 Y C 1.935 177.700 175.900 -0.225 0.000 1.139 312 Y CA 1.693 59.717 58.100 -0.127 0.000 1.123 312 Y CB -0.048 38.332 38.460 -0.134 0.000 0.980 312 Y HN 0.135 nan 8.280 nan 0.000 0.493 313 M N 0.662 120.149 119.600 -0.189 0.000 2.108 313 M HA -0.244 4.239 4.480 0.005 0.000 0.261 313 M C 2.017 178.080 176.300 -0.394 0.000 1.066 313 M CA 1.688 56.693 55.300 -0.492 0.000 1.107 313 M CB -1.179 31.032 32.600 -0.648 0.000 1.356 313 M HN 0.256 nan 8.290 nan 0.000 0.406 314 K N -0.073 120.244 120.400 -0.139 0.000 2.044 314 K HA -0.202 4.121 4.320 0.005 0.000 0.210 314 K C 1.930 178.430 176.600 -0.167 0.000 1.049 314 K CA 1.543 57.807 56.287 -0.038 0.000 0.927 314 K CB -0.419 32.211 32.500 0.215 0.000 0.713 314 K HN 0.430 nan 8.250 nan 0.000 0.443 315 N N 0.861 119.470 118.700 -0.152 0.000 2.149 315 N HA -0.153 4.589 4.740 0.005 0.000 0.188 315 N C 1.730 177.034 175.510 -0.343 0.000 1.019 315 N CA 1.111 54.047 53.050 -0.189 0.000 0.857 315 N CB 0.109 38.473 38.487 -0.205 0.000 0.997 315 N HN -0.042 nan 8.380 nan 0.000 0.426 316 V N 0.666 120.233 119.914 -0.580 0.000 2.343 316 V HA -0.201 3.922 4.120 0.005 0.000 0.247 316 V C 1.725 177.483 176.094 -0.560 0.000 1.051 316 V CA 1.521 63.413 62.300 -0.679 0.000 1.036 316 V CB -0.640 30.608 31.823 -0.958 0.000 0.654 316 V HN 0.230 nan 8.190 nan 0.000 0.451 317 F N 0.147 119.960 119.950 -0.228 0.000 2.416 317 F HA 0.073 4.603 4.527 0.005 0.000 0.296 317 F C 2.238 177.956 175.800 -0.136 0.000 1.099 317 F CA 0.988 58.913 58.000 -0.126 0.000 1.427 317 F CB -0.641 38.386 39.000 0.045 0.000 1.079 317 F HN 0.054 nan 8.300 nan 0.000 0.536 318 K N 1.142 121.452 120.400 -0.151 0.000 2.020 318 K HA -0.241 4.081 4.320 0.005 0.000 0.212 318 K C 1.786 178.384 176.600 -0.002 0.000 1.050 318 K CA 2.213 58.419 56.287 -0.135 0.000 0.929 318 K CB -0.249 32.207 32.500 -0.074 0.000 0.714 318 K HN 0.294 nan 8.250 nan 0.000 0.443 319 E N 0.490 120.659 120.200 -0.051 0.000 2.077 319 E HA -0.217 4.136 4.350 0.005 0.000 0.193 319 E C 2.175 178.765 176.600 -0.017 0.000 0.989 319 E CA 1.269 57.653 56.400 -0.027 0.000 0.800 319 E CB -0.071 29.586 29.700 -0.072 0.000 0.746 319 E HN 0.345 nan 8.360 nan 0.000 0.452 320 K N 0.517 120.856 120.400 -0.101 0.000 2.032 320 K HA -0.186 4.136 4.320 0.005 0.000 0.209 320 K C 1.306 177.815 176.600 -0.153 0.000 1.048 320 K CA 1.507 57.673 56.287 -0.201 0.000 0.927 320 K CB -0.093 32.114 32.500 -0.488 0.000 0.712 320 K HN 0.133 nan 8.250 nan 0.000 0.441 321 Y N 0.368 120.711 120.300 0.072 0.000 2.457 321 Y HA 0.296 4.849 4.550 0.005 0.000 0.263 321 Y C 0.070 176.067 175.900 0.163 0.000 1.164 321 Y CA -0.076 58.055 58.100 0.051 0.000 1.274 321 Y CB 0.229 38.555 38.460 -0.223 0.000 1.097 321 Y HN 0.013 nan 8.280 nan 0.000 0.523 322 L N 0.281 121.641 121.223 0.227 0.000 3.634 322 L HA -0.287 4.056 4.340 0.005 0.000 0.423 322 L C -0.536 176.466 176.870 0.219 0.000 1.253 322 L CA 0.018 54.978 54.840 0.200 0.000 0.885 322 L CB -1.809 40.374 42.059 0.206 0.000 1.789 322 L HN 0.195 nan 8.230 nan 0.000 0.904 323 L N -0.737 120.607 121.223 0.200 0.000 2.464 323 L HA 0.234 4.577 4.340 0.005 0.000 0.264 323 L C 1.048 178.056 176.870 0.230 0.000 1.199 323 L CA 0.140 55.106 54.840 0.211 0.000 0.818 323 L CB 0.766 42.921 42.059 0.160 0.000 1.102 323 L HN 0.110 nan 8.230 nan 0.000 0.473 324 S N 0.815 116.650 115.700 0.226 0.000 2.480 324 S HA 0.246 4.719 4.470 0.005 0.000 0.286 324 S C -0.340 174.382 174.600 0.204 0.000 1.180 324 S CA -0.601 57.711 58.200 0.187 0.000 1.075 324 S CB 1.192 64.472 63.200 0.134 0.000 0.996 324 S HN 0.527 nan 8.310 nan 0.000 0.487 325 E N 2.666 122.954 120.200 0.146 0.000 2.145 325 E HA 0.259 4.612 4.350 0.005 0.000 0.270 325 E C -0.771 175.797 176.600 -0.053 0.000 0.906 325 E CA -0.784 55.615 56.400 -0.002 0.000 0.761 325 E CB 0.746 30.443 29.700 -0.005 0.000 1.116 325 E HN 0.681 nan 8.360 nan 0.000 0.408 326 D N 2.459 122.796 120.400 -0.104 0.000 2.440 326 D HA 0.048 4.691 4.640 0.005 0.000 0.269 326 D C 0.801 177.052 176.300 -0.081 0.000 1.249 326 D CA -0.263 53.696 54.000 -0.069 0.000 1.055 326 D CB 0.121 40.887 40.800 -0.057 0.000 1.104 326 D HN 0.300 nan 8.370 nan 0.000 0.561 327 T N -0.893 113.629 114.554 -0.055 0.000 2.759 327 T HA -0.119 4.233 4.350 0.005 0.000 0.269 327 T C 1.424 176.086 174.700 -0.063 0.000 1.042 327 T CA 1.930 64.001 62.100 -0.047 0.000 1.140 327 T CB -0.482 68.368 68.868 -0.030 0.000 0.864 327 T HN 0.586 nan 8.240 nan 0.000 0.455 328 S N 0.162 115.817 115.700 -0.075 0.000 2.618 328 S HA 0.463 4.935 4.470 0.005 0.000 0.242 328 S C 1.577 176.100 174.600 -0.128 0.000 0.972 328 S CA 0.196 58.348 58.200 -0.079 0.000 1.004 328 S CB -0.143 63.023 63.200 -0.058 0.000 0.778 328 S HN 0.666 nan 8.310 nan 0.000 0.459 329 G N 1.616 110.303 108.800 -0.188 0.000 2.168 329 G HA2 -0.350 3.613 3.960 0.005 0.000 0.263 329 G HA3 -0.350 3.613 3.960 0.005 0.000 0.263 329 G C -0.019 174.547 174.900 -0.558 0.000 0.977 329 G CA 0.536 45.441 45.100 -0.325 0.000 0.659 329 G HN 0.802 nan 8.290 nan 0.000 0.533 330 K N -0.003 120.170 120.400 -0.377 0.000 2.298 330 K HA 0.562 4.885 4.320 0.005 0.000 0.280 330 K C -0.334 176.033 176.600 -0.388 0.000 1.032 330 K CA -0.582 55.514 56.287 -0.318 0.000 0.958 330 K CB 0.153 32.578 32.500 -0.126 0.000 0.978 330 K HN -0.020 nan 8.250 nan 0.000 0.472 331 F N 1.383 121.345 119.950 0.020 0.000 2.432 331 F HA 0.393 4.922 4.527 0.005 0.000 0.329 331 F C 0.431 176.238 175.800 0.011 0.000 1.076 331 F CA -0.313 57.701 58.000 0.024 0.000 1.018 331 F CB 1.985 41.004 39.000 0.031 0.000 1.201 331 F HN 0.678 nan 8.300 nan 0.000 0.489 332 S N -0.104 115.735 115.700 0.231 0.000 2.565 332 S HA 0.702 5.175 4.470 0.005 0.000 0.269 332 S C -1.674 173.001 174.600 0.126 0.000 1.153 332 S CA -0.979 57.294 58.200 0.121 0.000 0.835 332 S CB 1.141 64.390 63.200 0.081 0.000 1.122 332 S HN 0.363 nan 8.310 nan 0.000 0.462 333 V N 2.459 122.417 119.914 0.073 0.000 2.498 333 V HA 0.375 4.498 4.120 0.005 0.000 0.279 333 V C 0.078 176.279 176.094 0.179 0.000 1.048 333 V CA -0.365 62.009 62.300 0.122 0.000 0.967 333 V CB 1.229 33.050 31.823 -0.003 0.000 0.988 333 V HN 0.950 nan 8.190 nan 0.000 0.473 334 D N 3.947 124.479 120.400 0.221 0.000 2.277 334 D HA 0.183 4.826 4.640 0.005 0.000 0.249 334 D C 0.902 177.357 176.300 0.258 0.000 1.134 334 D CA -0.307 53.815 54.000 0.203 0.000 0.863 334 D CB 1.390 42.292 40.800 0.171 0.000 1.143 334 D HN 0.469 nan 8.370 nan 0.000 0.458 335 K N 2.772 123.296 120.400 0.206 0.000 2.032 335 K HA -0.114 4.208 4.320 0.005 0.000 0.209 335 K C 1.985 178.689 176.600 0.174 0.000 1.048 335 K CA 1.111 57.497 56.287 0.165 0.000 0.927 335 K CB 0.125 32.637 32.500 0.020 0.000 0.712 335 K HN 0.490 nan 8.250 nan 0.000 0.441 336 L N 0.909 122.207 121.223 0.126 0.000 2.046 336 L HA -0.188 4.154 4.340 0.005 0.000 0.208 336 L C 2.336 179.282 176.870 0.127 0.000 1.077 336 L CA 1.365 56.265 54.840 0.101 0.000 0.747 336 L CB -0.444 41.656 42.059 0.068 0.000 0.896 336 L HN 0.141 nan 8.230 nan 0.000 0.432 337 K N -0.393 120.106 120.400 0.165 0.000 2.097 337 K HA -0.171 4.152 4.320 0.005 0.000 0.205 337 K C 2.097 178.833 176.600 0.228 0.000 1.050 337 K CA 1.323 57.713 56.287 0.172 0.000 0.938 337 K CB -0.194 32.415 32.500 0.182 0.000 0.718 337 K HN 0.111 nan 8.250 nan 0.000 0.442 338 F N 2.744 122.799 119.950 0.175 0.000 2.102 338 F HA -0.216 4.314 4.527 0.005 0.000 0.298 338 F C 1.617 177.500 175.800 0.138 0.000 1.105 338 F CA 1.589 59.713 58.000 0.207 0.000 1.239 338 F CB -0.124 39.020 39.000 0.240 0.000 0.991 338 F HN -0.014 nan 8.300 nan 0.000 0.474 339 D N 0.607 121.093 120.400 0.144 0.000 2.123 339 D HA -0.219 4.424 4.640 0.005 0.000 0.196 339 D C 2.215 178.476 176.300 -0.064 0.000 0.992 339 D CA 1.399 55.402 54.000 0.005 0.000 0.833 339 D CB -0.423 40.416 40.800 0.065 0.000 0.954 339 D HN 0.347 nan 8.370 nan 0.000 0.455 340 K N 0.149 120.533 120.400 -0.027 0.000 2.001 340 K HA -0.140 4.183 4.320 0.005 0.000 0.208 340 K C 2.145 178.677 176.600 -0.114 0.000 1.048 340 K CA 0.632 56.886 56.287 -0.054 0.000 0.932 340 K CB -0.250 32.242 32.500 -0.015 0.000 0.715 340 K HN 0.024 nan 8.250 nan 0.000 0.437 341 L N 0.765 121.931 121.223 -0.095 0.000 2.017 341 L HA -0.196 4.147 4.340 0.005 0.000 0.208 341 L C 2.212 178.937 176.870 -0.242 0.000 1.073 341 L CA 1.777 56.537 54.840 -0.134 0.000 0.745 341 L CB -0.970 41.092 42.059 0.006 0.000 0.894 341 L HN 0.262 nan 8.230 nan 0.000 0.432 342 Y N 0.523 120.538 120.300 -0.475 0.000 2.165 342 Y HA -0.325 4.227 4.550 0.005 0.000 0.286 342 Y C 2.763 178.452 175.900 -0.352 0.000 1.155 342 Y CA 2.544 60.334 58.100 -0.518 0.000 1.164 342 Y CB -0.179 37.760 38.460 -0.868 0.000 0.978 342 Y HN 0.289 nan 8.280 nan 0.000 0.513 343 K N -0.537 119.755 120.400 -0.180 0.000 2.057 343 K HA -0.259 4.063 4.320 0.005 0.000 0.207 343 K C 2.154 178.551 176.600 -0.337 0.000 1.049 343 K CA 1.661 57.826 56.287 -0.203 0.000 0.931 343 K CB -0.277 32.151 32.500 -0.121 0.000 0.714 343 K HN 0.323 nan 8.250 nan 0.000 0.440 344 M N 1.210 120.569 119.600 -0.400 0.000 2.065 344 M HA -0.144 4.339 4.480 0.005 0.000 0.259 344 M C 1.717 177.470 176.300 -0.913 0.000 1.069 344 M CA 1.658 56.563 55.300 -0.659 0.000 1.110 344 M CB -0.257 31.987 32.600 -0.595 0.000 1.328 344 M HN 0.210 nan 8.290 nan 0.000 0.405 345 L N -1.195 119.656 121.223 -0.621 0.000 2.201 345 L HA -0.135 4.208 4.340 0.005 0.000 0.212 345 L C 2.107 178.866 176.870 -0.185 0.000 1.105 345 L CA 1.670 56.296 54.840 -0.358 0.000 0.775 345 L CB -0.924 40.955 42.059 -0.300 0.000 0.913 345 L HN 0.572 nan 8.230 nan 0.000 0.440 346 T N -5.674 108.650 114.554 -0.383 0.000 2.978 346 T HA 0.107 4.460 4.350 0.005 0.000 0.248 346 T C 1.448 176.025 174.700 -0.206 0.000 1.018 346 T CA -0.063 61.828 62.100 -0.348 0.000 1.026 346 T CB 0.341 68.822 68.868 -0.645 0.000 1.032 346 T HN 0.246 nan 8.240 nan 0.000 0.485 347 E N 0.167 120.232 120.200 -0.225 0.000 2.364 347 E HA 0.260 4.613 4.350 0.005 0.000 0.203 347 E C 1.503 178.006 176.600 -0.161 0.000 0.888 347 E CA -0.097 56.207 56.400 -0.160 0.000 0.989 347 E CB 0.487 30.102 29.700 -0.140 0.000 0.985 347 E HN 0.266 nan 8.360 nan 0.000 0.499 348 I N 0.598 121.020 120.570 -0.246 0.000 2.429 348 I HA -0.080 4.092 4.170 0.005 0.000 0.247 348 I C 0.635 176.671 176.117 -0.135 0.000 1.099 348 I CA 0.853 62.011 61.300 -0.237 0.000 1.422 348 I CB -0.649 37.138 38.000 -0.355 0.000 1.112 348 I HN 0.028 nan 8.210 nan 0.000 0.430 349 Y N 3.625 123.809 120.300 -0.194 0.000 2.573 349 Y HA 0.296 4.849 4.550 0.005 0.000 0.346 349 Y C 1.029 176.867 175.900 -0.103 0.000 1.198 349 Y CA -1.082 56.912 58.100 -0.177 0.000 1.627 349 Y CB -1.228 37.162 38.460 -0.117 0.000 1.457 349 Y HN 0.126 nan 8.280 nan 0.000 0.483 350 T N -2.612 111.958 114.554 0.028 0.000 2.896 350 T HA 0.294 4.646 4.350 0.005 0.000 0.297 350 T C 0.881 175.612 174.700 0.051 0.000 1.108 350 T CA -0.948 61.150 62.100 -0.004 0.000 1.004 350 T CB 2.269 71.090 68.868 -0.078 0.000 1.159 350 T HN 0.477 nan 8.240 nan 0.000 0.499 351 E N 0.608 120.795 120.200 -0.021 0.000 2.085 351 E HA -0.245 4.108 4.350 0.005 0.000 0.194 351 E C 1.296 177.815 176.600 -0.136 0.000 0.994 351 E CA 1.882 58.292 56.400 0.017 0.000 0.801 351 E CB -0.164 29.570 29.700 0.058 0.000 0.743 351 E HN 0.810 nan 8.360 nan 0.000 0.453 352 D N -0.069 120.056 120.400 -0.459 0.000 2.117 352 D HA -0.161 4.481 4.640 0.005 0.000 0.197 352 D C 1.769 177.995 176.300 -0.122 0.000 0.987 352 D CA 1.309 55.079 54.000 -0.384 0.000 0.829 352 D CB -0.075 40.465 40.800 -0.433 0.000 0.961 352 D HN 0.129 nan 8.370 nan 0.000 0.460 353 N N -0.624 118.015 118.700 -0.103 0.000 2.188 353 N HA -0.129 4.614 4.740 0.005 0.000 0.184 353 N C 1.580 177.077 175.510 -0.021 0.000 1.018 353 N CA 0.572 53.587 53.050 -0.058 0.000 0.858 353 N CB -0.415 38.000 38.487 -0.121 0.000 0.989 353 N HN 0.254 nan 8.380 nan 0.000 0.426 354 F N 1.003 120.916 119.950 -0.062 0.000 2.171 354 F HA -0.113 4.417 4.527 0.005 0.000 0.300 354 F C 2.369 178.151 175.800 -0.029 0.000 1.090 354 F CA 0.585 58.489 58.000 -0.160 0.000 1.293 354 F CB -0.675 38.240 39.000 -0.141 0.000 1.013 354 F HN -0.180 nan 8.300 nan 0.000 0.486 355 V N 0.231 120.295 119.914 0.250 0.000 2.332 355 V HA -0.350 3.773 4.120 0.005 0.000 0.248 355 V C 2.247 178.447 176.094 0.176 0.000 1.055 355 V CA 1.987 64.431 62.300 0.240 0.000 1.038 355 V CB -0.671 31.223 31.823 0.118 0.000 0.651 355 V HN 0.314 nan 8.190 nan 0.000 0.450 356 K N -0.717 119.736 120.400 0.089 0.000 2.063 356 K HA -0.167 4.156 4.320 0.005 0.000 0.208 356 K C 2.062 178.624 176.600 -0.063 0.000 1.048 356 K CA 1.788 58.070 56.287 -0.007 0.000 0.928 356 K CB -0.373 32.072 32.500 -0.092 0.000 0.713 356 K HN 0.386 nan 8.250 nan 0.000 0.442 357 F N -0.219 119.644 119.950 -0.146 0.000 2.259 357 F HA -0.084 4.446 4.527 0.005 0.000 0.298 357 F C 1.863 177.610 175.800 -0.088 0.000 1.088 357 F CA 1.015 58.895 58.000 -0.200 0.000 1.358 357 F CB -0.133 38.625 39.000 -0.403 0.000 1.040 357 F HN -0.081 nan 8.300 nan 0.000 0.505 358 F N 0.088 120.189 119.950 0.251 0.000 2.512 358 F HA 0.075 4.604 4.527 0.004 0.000 0.296 358 F C 1.054 176.949 175.800 0.159 0.000 1.110 358 F CA 0.129 58.240 58.000 0.186 0.000 1.446 358 F CB -0.800 38.309 39.000 0.181 0.000 1.092 358 F HN -0.202 nan 8.300 nan 0.000 0.554 359 K N 0.466 121.055 120.400 0.314 0.000 3.150 359 K HA -0.128 4.195 4.320 0.005 0.000 0.267 359 K C -0.570 176.277 176.600 0.411 0.000 1.028 359 K CA 0.482 56.937 56.287 0.280 0.000 0.753 359 K CB -2.091 30.530 32.500 0.202 0.000 1.288 359 K HN 0.216 nan 8.250 nan 0.000 0.473 360 V N -2.722 117.406 119.914 0.356 0.000 3.103 360 V HA 0.654 4.777 4.120 0.005 0.000 0.318 360 V C 0.193 176.235 176.094 -0.086 0.000 1.114 360 V CA -1.473 61.001 62.300 0.290 0.000 1.020 360 V CB 1.818 33.795 31.823 0.257 0.000 1.085 360 V HN 0.139 nan 8.190 nan 0.000 0.446 361 L N 2.809 123.747 121.223 -0.475 0.000 2.349 361 L HA 0.614 4.957 4.340 0.005 0.000 0.275 361 L C -0.235 176.623 176.870 -0.021 0.000 1.115 361 L CA 0.846 55.360 54.840 -0.542 0.000 0.820 361 L CB 0.455 42.025 42.059 -0.815 0.000 1.135 361 L HN 1.072 nan 8.230 nan 0.000 0.445 362 N N 0.885 119.512 118.700 -0.121 0.000 2.823 362 N HA 0.437 5.180 4.740 0.005 0.000 0.251 362 N C -1.442 173.781 175.510 -0.479 0.000 1.392 362 N CA -0.886 51.931 53.050 -0.387 0.000 0.864 362 N CB 1.484 39.909 38.487 -0.103 0.000 1.481 362 N HN 0.550 nan 8.380 nan 0.000 0.508 363 R N 0.837 120.931 120.500 -0.677 0.000 2.697 363 R HA 0.100 4.442 4.340 0.005 0.000 0.265 363 R C -0.235 176.092 176.300 0.044 0.000 1.009 363 R CA 0.287 56.208 56.100 -0.298 0.000 1.099 363 R CB 0.368 30.500 30.300 -0.280 0.000 0.965 363 R HN 0.566 nan 8.270 nan 0.000 0.428 364 K N 0.249 120.680 120.400 0.052 0.000 2.358 364 K HA 0.057 4.380 4.320 0.005 0.000 0.197 364 K C 0.017 176.724 176.600 0.179 0.000 1.025 364 K CA 0.246 56.640 56.287 0.179 0.000 1.104 364 K CB 0.964 33.500 32.500 0.060 0.000 0.855 364 K HN 0.680 nan 8.250 nan 0.000 0.531 365 T N -1.852 112.622 114.554 -0.133 0.000 2.900 365 T HA 0.130 4.483 4.350 0.005 0.000 0.303 365 T C -0.382 173.793 174.700 -0.874 0.000 1.142 365 T CA -0.733 61.102 62.100 -0.441 0.000 1.007 365 T CB 0.988 69.721 68.868 -0.225 0.000 1.156 365 T HN 0.154 nan 8.240 nan 0.000 0.490 366 Y N 3.480 123.030 120.300 -1.249 0.000 2.421 366 Y HA 0.351 4.903 4.550 0.004 0.000 0.292 366 Y C 1.084 176.732 175.900 -0.420 0.000 1.136 366 Y CA 1.225 58.839 58.100 -0.810 0.000 1.255 366 Y CB 0.047 38.236 38.460 -0.452 0.000 0.991 366 Y HN 0.535 nan 8.280 nan 0.000 0.552 367 L N 2.540 123.604 121.223 -0.265 0.000 2.727 367 L HA 0.176 4.519 4.340 0.005 0.000 0.237 367 L C -0.743 175.879 176.870 -0.414 0.000 1.370 367 L CA -0.067 54.599 54.840 -0.290 0.000 1.248 367 L CB -0.824 41.151 42.059 -0.142 0.000 1.556 367 L HN 0.175 nan 8.230 nan 0.000 0.420 368 N N 0.095 118.489 118.700 -0.510 0.000 2.277 368 N HA 0.475 5.218 4.740 0.005 0.000 0.286 368 N C -1.036 174.191 175.510 -0.470 0.000 1.140 368 N CA -0.449 52.335 53.050 -0.443 0.000 0.799 368 N CB 1.985 40.331 38.487 -0.235 0.000 1.596 368 N HN -0.139 nan 8.380 nan 0.000 0.473 369 F N 0.521 120.397 119.950 -0.123 0.000 2.404 369 F HA 0.304 4.834 4.527 0.004 0.000 0.339 369 F C 1.009 176.761 175.800 -0.080 0.000 1.105 369 F CA -0.702 57.223 58.000 -0.126 0.000 1.087 369 F CB 0.651 39.595 39.000 -0.094 0.000 1.143 369 F HN 0.180 nan 8.300 nan 0.000 0.491 370 D N 2.559 123.028 120.400 0.115 0.000 2.449 370 D HA 0.033 4.676 4.640 0.005 0.000 0.236 370 D C 0.783 177.141 176.300 0.098 0.000 1.149 370 D CA 0.301 54.360 54.000 0.098 0.000 0.878 370 D CB 1.070 41.908 40.800 0.064 0.000 1.198 370 D HN 0.431 nan 8.370 nan 0.000 0.446 371 K N -0.257 120.203 120.400 0.100 0.000 2.380 371 K HA 0.369 4.692 4.320 0.005 0.000 0.198 371 K C 0.064 176.653 176.600 -0.019 0.000 1.070 371 K CA -0.054 56.262 56.287 0.047 0.000 1.040 371 K CB 1.277 33.814 32.500 0.060 0.000 0.903 371 K HN 0.448 nan 8.250 nan 0.000 0.549 372 A N 0.428 123.224 122.820 -0.040 0.000 2.608 372 A HA 0.606 4.929 4.320 0.005 0.000 0.292 372 A C -1.395 175.995 177.584 -0.324 0.000 1.066 372 A CA -0.602 51.281 52.037 -0.257 0.000 0.676 372 A CB 1.521 20.274 19.000 -0.412 0.000 1.277 372 A HN -0.138 nan 8.150 nan 0.000 0.413 373 V N 0.657 120.243 119.914 -0.545 0.000 2.656 373 V HA 0.733 4.856 4.120 0.005 0.000 0.307 373 V C -1.236 174.434 176.094 -0.707 0.000 1.051 373 V CA -0.377 61.635 62.300 -0.481 0.000 0.893 373 V CB 1.355 32.972 31.823 -0.343 0.000 0.999 373 V HN 0.703 nan 8.190 nan 0.000 0.426 374 F N 1.995 121.890 119.950 -0.093 0.000 2.532 374 F HA 0.654 5.184 4.527 0.004 0.000 0.321 374 F C 0.098 175.868 175.800 -0.051 0.000 1.089 374 F CA -1.031 56.952 58.000 -0.029 0.000 0.926 374 F CB 1.930 40.992 39.000 0.103 0.000 1.168 374 F HN 0.300 nan 8.300 nan 0.000 0.459 375 K N 3.843 124.283 120.400 0.067 0.000 2.249 375 K HA 0.637 4.959 4.320 0.005 0.000 0.280 375 K C -0.823 175.674 176.600 -0.171 0.000 1.033 375 K CA -0.129 56.032 56.287 -0.210 0.000 0.946 375 K CB 0.332 32.705 32.500 -0.211 0.000 1.005 375 K HN 0.650 nan 8.250 nan 0.000 0.469 376 I N -0.481 119.911 120.570 -0.297 0.000 3.264 376 I HA 0.640 4.813 4.170 0.005 0.000 0.315 376 I C -1.177 174.794 176.117 -0.244 0.000 1.154 376 I CA -1.149 60.002 61.300 -0.249 0.000 0.962 376 I CB 2.431 40.343 38.000 -0.147 0.000 1.265 376 I HN 0.479 nan 8.210 nan 0.000 0.463 377 N N 1.831 120.419 118.700 -0.188 0.000 2.664 377 N HA 0.372 5.115 4.740 0.005 0.000 0.268 377 N C -0.419 175.010 175.510 -0.135 0.000 1.222 377 N CA -0.678 52.279 53.050 -0.156 0.000 0.805 377 N CB 1.279 39.695 38.487 -0.119 0.000 1.399 377 N HN 0.844 nan 8.380 nan 0.000 0.547 378 I N 0.198 120.639 120.570 -0.214 0.000 3.793 378 I HA 0.205 4.377 4.170 0.005 0.000 0.315 378 I C 0.575 176.611 176.117 -0.136 0.000 1.275 378 I CA -0.116 61.009 61.300 -0.291 0.000 1.214 378 I CB 0.284 37.793 38.000 -0.819 0.000 1.018 378 I HN 0.070 nan 8.210 nan 0.000 0.439 379 V N 1.679 121.535 119.914 -0.096 0.000 2.307 379 V HA -0.007 4.116 4.120 0.005 0.000 0.245 379 V C -1.161 174.932 176.094 -0.003 0.000 1.045 379 V CA 1.119 63.394 62.300 -0.042 0.000 1.024 379 V CB -1.754 30.047 31.823 -0.037 0.000 0.651 379 V HN 0.395 nan 8.190 nan 0.000 0.449 380 P HA 0.019 nan 4.420 nan 0.000 0.267 380 P C 0.692 178.013 177.300 0.035 0.000 1.205 380 P CA 0.363 63.471 63.100 0.014 0.000 0.765 380 P CB 0.376 32.080 31.700 0.006 0.000 0.828 381 K N 3.430 123.852 120.400 0.037 0.000 2.152 381 K HA -0.146 4.177 4.320 0.005 0.000 0.206 381 K C 1.217 177.843 176.600 0.044 0.000 1.048 381 K CA 1.864 58.178 56.287 0.045 0.000 0.933 381 K CB -0.314 32.209 32.500 0.039 0.000 0.721 381 K HN 0.340 nan 8.250 nan 0.000 0.447 382 V N -1.343 118.594 119.914 0.038 0.000 3.217 382 V HA -0.013 4.110 4.120 0.005 0.000 0.264 382 V C 1.088 177.214 176.094 0.053 0.000 1.135 382 V CA 1.201 63.524 62.300 0.038 0.000 1.142 382 V CB -0.426 31.413 31.823 0.027 0.000 0.754 382 V HN 0.224 nan 8.190 nan 0.000 0.484 383 N N -0.858 117.882 118.700 0.066 0.000 2.436 383 N HA 0.194 4.937 4.740 0.005 0.000 0.178 383 N C -0.231 175.386 175.510 0.179 0.000 1.026 383 N CA 0.754 53.867 53.050 0.106 0.000 0.880 383 N CB 0.358 38.886 38.487 0.067 0.000 1.061 383 N HN 0.721 nan 8.380 nan 0.000 0.434 384 Y N -0.120 120.142 120.300 -0.064 0.000 2.480 384 Y HA 0.368 4.920 4.550 0.004 0.000 0.329 384 Y C -1.267 174.565 175.900 -0.112 0.000 1.127 384 Y CA -1.013 56.980 58.100 -0.179 0.000 1.037 384 Y CB 1.079 39.307 38.460 -0.386 0.000 1.320 384 Y HN -0.040 nan 8.280 nan 0.000 0.446 385 T N 2.789 117.145 114.554 -0.330 0.000 2.916 385 T HA 0.450 4.803 4.350 0.005 0.000 0.292 385 T C 1.004 175.553 174.700 -0.252 0.000 1.055 385 T CA -0.738 61.274 62.100 -0.147 0.000 1.009 385 T CB 1.467 70.316 68.868 -0.031 0.000 1.118 385 T HN 0.665 nan 8.240 nan 0.000 0.497 386 I N -0.111 120.404 120.570 -0.091 0.000 2.145 386 I HA -0.239 3.934 4.170 0.005 0.000 0.244 386 I C 1.878 177.816 176.117 -0.299 0.000 1.075 386 I CA 1.921 63.104 61.300 -0.194 0.000 1.332 386 I CB -0.378 37.474 38.000 -0.247 0.000 1.033 386 I HN 0.698 nan 8.210 nan 0.000 0.410 387 Y N -0.197 120.078 120.300 -0.042 0.000 2.365 387 Y HA -0.106 4.447 4.550 0.004 0.000 0.293 387 Y C 1.931 177.807 175.900 -0.040 0.000 1.119 387 Y CA 0.788 58.884 58.100 -0.007 0.000 1.203 387 Y CB -0.046 38.420 38.460 0.011 0.000 1.026 387 Y HN 0.152 nan 8.280 nan 0.000 0.549 388 D N -1.683 118.714 120.400 -0.006 0.000 2.449 388 D HA 0.212 4.854 4.640 0.005 0.000 0.210 388 D C 1.574 177.733 176.300 -0.234 0.000 1.094 388 D CA 0.958 54.927 54.000 -0.051 0.000 0.846 388 D CB 0.415 41.210 40.800 -0.009 0.000 1.003 388 D HN 0.298 nan 8.370 nan 0.000 0.504 389 G N 1.449 109.869 108.800 -0.633 0.000 2.583 389 G HA2 -0.385 3.578 3.960 0.005 0.000 0.292 389 G HA3 -0.385 3.578 3.960 0.005 0.000 0.292 389 G C 0.761 175.152 174.900 -0.848 0.000 1.203 389 G CA 0.301 44.612 45.100 -1.314 0.000 0.987 389 G HN 0.212 nan 8.290 nan 0.000 0.554 390 F N 1.823 121.698 119.950 -0.125 0.000 2.456 390 F HA 0.180 4.711 4.527 0.005 0.000 0.298 390 F C 1.935 177.778 175.800 0.071 0.000 1.104 390 F CA 0.989 59.050 58.000 0.101 0.000 1.435 390 F CB -0.066 39.102 39.000 0.280 0.000 1.078 390 F HN 0.138 nan 8.300 nan 0.000 0.546 391 N N 2.162 120.995 118.700 0.220 0.000 3.178 391 N HA 0.104 4.847 4.740 0.005 0.000 0.300 391 N C -0.435 175.124 175.510 0.082 0.000 1.242 391 N CA 0.150 53.302 53.050 0.170 0.000 1.192 391 N CB -0.220 38.377 38.487 0.183 0.000 1.463 391 N HN 0.198 nan 8.380 nan 0.000 0.539 392 L N 1.790 123.059 121.223 0.077 0.000 2.562 392 L HA 0.057 4.400 4.340 0.005 0.000 0.271 392 L C 1.448 178.338 176.870 0.032 0.000 1.167 392 L CA -0.295 54.570 54.840 0.042 0.000 0.917 392 L CB 0.112 42.199 42.059 0.048 0.000 1.187 392 L HN 0.258 nan 8.230 nan 0.000 0.482 393 R N 3.084 123.596 120.500 0.021 0.000 2.756 393 R HA -0.056 4.287 4.340 0.005 0.000 0.264 393 R C 0.492 176.797 176.300 0.008 0.000 1.026 393 R CA -0.255 55.851 56.100 0.010 0.000 1.121 393 R CB 0.085 30.387 30.300 0.003 0.000 0.999 393 R HN 0.724 nan 8.270 nan 0.000 0.449 394 N N -0.589 118.112 118.700 0.003 0.000 2.747 394 N HA -0.176 4.566 4.740 0.005 0.000 0.249 394 N C -1.428 174.087 175.510 0.009 0.000 1.107 394 N CA 1.651 54.703 53.050 0.003 0.000 0.707 394 N CB -0.896 37.591 38.487 -0.000 0.000 1.054 394 N HN 1.000 nan 8.380 nan 0.000 0.555 395 T N -5.001 109.561 114.554 0.013 0.000 2.812 395 T HA 0.454 4.807 4.350 0.005 0.000 0.294 395 T C 0.822 175.533 174.700 0.019 0.000 1.159 395 T CA -0.656 61.455 62.100 0.019 0.000 1.008 395 T CB 0.759 69.645 68.868 0.030 0.000 1.289 395 T HN -0.083 nan 8.240 nan 0.000 0.514 396 N N -0.138 118.575 118.700 0.022 0.000 2.520 396 N HA 0.005 4.747 4.740 0.005 0.000 0.185 396 N C 0.963 176.492 175.510 0.031 0.000 1.068 396 N CA 0.458 53.520 53.050 0.021 0.000 0.911 396 N CB -0.436 38.063 38.487 0.019 0.000 0.961 396 N HN 0.359 nan 8.380 nan 0.000 0.446 397 L N 0.047 121.297 121.223 0.044 0.000 2.607 397 L HA 0.261 4.604 4.340 0.005 0.000 0.228 397 L C 1.979 178.887 176.870 0.063 0.000 1.123 397 L CA 0.001 54.883 54.840 0.070 0.000 0.890 397 L CB -0.645 41.474 42.059 0.100 0.000 1.103 397 L HN -0.011 nan 8.230 nan 0.000 0.468 398 A N -0.167 122.671 122.820 0.031 0.000 1.898 398 A HA 0.256 4.579 4.320 0.005 0.000 0.216 398 A C 1.466 179.030 177.584 -0.033 0.000 1.181 398 A CA 1.110 53.152 52.037 0.009 0.000 0.620 398 A CB -0.401 18.598 19.000 -0.002 0.000 0.819 398 A HN 0.296 nan 8.150 nan 0.000 0.442 399 A N -1.723 121.074 122.820 -0.040 0.000 2.282 399 A HA 0.531 4.854 4.320 0.005 0.000 0.319 399 A C 0.516 178.038 177.584 -0.103 0.000 1.121 399 A CA 0.026 52.007 52.037 -0.093 0.000 0.836 399 A CB -0.150 18.815 19.000 -0.059 0.000 1.146 399 A HN 0.642 nan 8.150 nan 0.000 0.494 400 N N -0.812 117.759 118.700 -0.215 0.000 2.714 400 N HA -0.229 4.514 4.740 0.005 0.000 0.250 400 N C -0.639 174.899 175.510 0.047 0.000 1.117 400 N CA 0.833 53.805 53.050 -0.130 0.000 0.719 400 N CB -1.597 36.908 38.487 0.030 0.000 1.081 400 N HN 0.817 nan 8.380 nan 0.000 0.557 401 F N -2.784 117.233 119.950 0.111 0.000 3.093 401 F HA -0.294 4.235 4.527 0.004 0.000 0.287 401 F C 1.344 177.275 175.800 0.220 0.000 0.882 401 F CA 0.552 58.648 58.000 0.160 0.000 1.063 401 F CB -2.091 36.976 39.000 0.112 0.000 1.097 401 F HN 0.269 nan 8.300 nan 0.000 0.604 402 N N 0.785 119.628 118.700 0.238 0.000 2.137 402 N HA -0.135 4.608 4.740 0.005 0.000 0.190 402 N C 2.222 177.825 175.510 0.156 0.000 1.017 402 N CA 1.525 54.674 53.050 0.165 0.000 0.859 402 N CB -0.632 37.908 38.487 0.089 0.000 1.002 402 N HN 0.601 nan 8.380 nan 0.000 0.428 403 G N 0.330 109.256 108.800 0.210 0.000 2.450 403 G HA2 -0.253 3.709 3.960 0.005 0.000 0.220 403 G HA3 -0.253 3.709 3.960 0.005 0.000 0.220 403 G C 1.305 176.349 174.900 0.240 0.000 1.130 403 G CA 0.555 45.812 45.100 0.262 0.000 0.760 403 G HN 0.416 nan 8.290 nan 0.000 0.557 404 Q N -0.248 119.701 119.800 0.248 0.000 2.360 404 Q HA 0.075 4.418 4.340 0.005 0.000 0.202 404 Q C 0.401 176.274 176.000 -0.211 0.000 0.915 404 Q CA -0.408 55.450 55.803 0.092 0.000 0.943 404 Q CB 0.264 29.201 28.738 0.332 0.000 1.064 404 Q HN 0.290 nan 8.270 nan 0.000 0.511 405 N N 0.855 119.429 118.700 -0.208 0.000 2.415 405 N HA 0.019 4.762 4.740 0.005 0.000 0.246 405 N C 0.235 175.376 175.510 -0.614 0.000 1.078 405 N CA 0.334 53.022 53.050 -0.603 0.000 0.942 405 N CB 1.199 39.447 38.487 -0.399 0.000 1.140 405 N HN -0.087 nan 8.380 nan 0.000 0.501 406 T N 2.713 116.737 114.554 -0.884 0.000 2.929 406 T HA -0.081 4.272 4.350 0.005 0.000 0.271 406 T C 1.255 175.711 174.700 -0.406 0.000 1.085 406 T CA 1.160 62.724 62.100 -0.893 0.000 1.125 406 T CB 0.231 68.405 68.868 -1.156 0.000 0.874 406 T HN 0.591 nan 8.240 nan 0.000 0.494 407 E N 0.142 120.135 120.200 -0.344 0.000 2.086 407 E HA 0.016 4.369 4.350 0.005 0.000 0.190 407 E C 1.957 178.476 176.600 -0.134 0.000 0.975 407 E CA 0.637 56.920 56.400 -0.195 0.000 0.813 407 E CB -0.050 29.539 29.700 -0.185 0.000 0.768 407 E HN 0.347 nan 8.360 nan 0.000 0.457 408 I N 1.573 122.053 120.570 -0.150 0.000 2.286 408 I HA -0.171 4.002 4.170 0.005 0.000 0.245 408 I C 1.446 177.541 176.117 -0.036 0.000 1.104 408 I CA 0.901 62.153 61.300 -0.079 0.000 1.397 408 I CB -0.139 37.821 38.000 -0.066 0.000 1.072 408 I HN -0.060 nan 8.210 nan 0.000 0.417 409 N N 1.106 119.789 118.700 -0.029 0.000 3.052 409 N HA -0.014 4.729 4.740 0.005 0.000 0.302 409 N C 1.012 176.571 175.510 0.083 0.000 1.332 409 N CA 0.007 53.092 53.050 0.058 0.000 1.129 409 N CB -0.760 37.822 38.487 0.159 0.000 1.436 409 N HN 0.452 nan 8.380 nan 0.000 0.536 410 N N 0.019 118.732 118.700 0.021 0.000 2.192 410 N HA -0.194 4.548 4.740 0.005 0.000 0.188 410 N C 1.220 176.738 175.510 0.013 0.000 1.013 410 N CA 1.141 54.202 53.050 0.017 0.000 0.863 410 N CB -0.041 38.443 38.487 -0.005 0.000 0.990 410 N HN 0.157 nan 8.380 nan 0.000 0.430 411 M N 0.101 119.696 119.600 -0.008 0.000 2.460 411 M HA 0.021 4.504 4.480 0.005 0.000 0.263 411 M C 0.851 177.091 176.300 -0.099 0.000 1.071 411 M CA 0.868 56.147 55.300 -0.036 0.000 1.096 411 M CB -0.726 31.859 32.600 -0.024 0.000 1.408 411 M HN 0.372 nan 8.290 nan 0.000 0.463 412 N N -0.731 117.857 118.700 -0.186 0.000 2.220 412 N HA 0.152 4.895 4.740 0.005 0.000 0.195 412 N C -0.809 174.174 175.510 -0.878 0.000 1.123 412 N CA 0.229 52.978 53.050 -0.502 0.000 0.874 412 N CB 0.903 39.016 38.487 -0.623 0.000 0.995 412 N HN 0.152 nan 8.380 nan 0.000 0.498 413 F N -0.003 119.836 119.950 -0.186 0.000 2.547 413 F HA 0.344 4.875 4.527 0.005 0.000 0.316 413 F C -0.130 175.647 175.800 -0.039 0.000 1.121 413 F CA -0.747 57.133 58.000 -0.199 0.000 0.911 413 F CB 2.014 40.681 39.000 -0.554 0.000 1.179 413 F HN -0.388 nan 8.300 nan 0.000 0.443 414 T N 2.700 117.388 114.554 0.223 0.000 2.833 414 T HA 0.219 4.571 4.350 0.005 0.000 0.297 414 T C -0.417 174.438 174.700 0.258 0.000 1.015 414 T CA -0.881 61.328 62.100 0.182 0.000 0.963 414 T CB 1.018 69.921 68.868 0.058 0.000 0.955 414 T HN 0.481 nan 8.240 nan 0.000 0.449 415 K N 4.222 124.787 120.400 0.275 0.000 2.448 415 K HA 0.261 4.584 4.320 0.005 0.000 0.278 415 K C -0.286 176.250 176.600 -0.107 0.000 1.009 415 K CA -0.294 55.977 56.287 -0.027 0.000 0.995 415 K CB 0.371 32.837 32.500 -0.057 0.000 0.917 415 K HN 0.522 nan 8.250 nan 0.000 0.481 416 L N 4.529 125.612 121.223 -0.234 0.000 2.418 416 L HA 0.196 4.538 4.340 0.005 0.000 0.265 416 L C 0.881 177.679 176.870 -0.120 0.000 1.143 416 L CA -0.819 53.904 54.840 -0.195 0.000 0.809 416 L CB 0.704 42.515 42.059 -0.414 0.000 1.124 416 L HN 0.749 nan 8.230 nan 0.000 0.456 417 K N 0.000 120.386 120.400 -0.023 0.000 2.780 417 K HA 0.000 4.323 4.320 0.005 0.000 0.191 417 K CA 0.000 56.289 56.287 0.004 0.000 0.838 417 K CB 0.000 32.529 32.500 0.048 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543