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 2j6x_1_G DATA FIRST_RESID 8 DATA SEQUENCE YNAPSEIKYI DVVNTYDLEE EASKVVPHGG FNYIAGASGD EWTKRANDRA DATA SEQUENCE WKHKLLYPRL AQDVEAPDTS TEILGHKIKA PFIMAPIAAH GLAHTTKEAG DATA SEQUENCE TARAVSEFGT IMSISAYSGA TFEEISEGLN GGPRWFQIYM AKDDQQNRDI DATA SEQUENCE LDEAKSDGAT AIILTADSTV SGNRDRDVKN KFVYPFGMPI VQRYLRGTAE DATA SEQUENCE GMSLNNIYGA SKQKISPRDI EEIAAHSGLP VFVKGIQHPE DADMAIKAGA DATA SEQUENCE SGIWVSNHGA RQLYEAPGSF DTLPAIAERV NKRVPIVFDS GVRRGEHVAK DATA SEQUENCE ALASGADVVA LGRPVLFGLA LGGWQGAYSV LDYFQKDLTR VMQLTGSQNV DATA SEQUENCE EDLKGLDLFD NPYGYEY 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.951 175.900 0.085 0.000 1.272 8 Y CA 0.000 58.145 58.100 0.075 0.000 1.940 8 Y CB 0.000 38.522 38.460 0.103 0.000 1.050 9 N N 5.064 123.632 118.700 -0.220 0.000 3.083 9 N HA 0.431 5.171 4.740 0.000 0.000 0.260 9 N C -0.114 175.289 175.510 -0.178 0.000 1.163 9 N CA 0.096 53.074 53.050 -0.119 0.000 1.060 9 N CB 1.154 39.589 38.487 -0.087 0.000 1.345 9 N HN 0.653 nan 8.380 nan 0.000 0.515 10 A N 2.642 125.469 122.820 0.011 0.000 2.483 10 A HA 0.274 4.594 4.320 0.000 0.000 0.238 10 A C -1.732 175.871 177.584 0.032 0.000 1.070 10 A CA -0.746 51.376 52.037 0.142 0.000 0.770 10 A CB -0.144 19.092 19.000 0.394 0.000 1.008 10 A HN 0.291 nan 8.150 nan 0.000 0.497 11 P HA 0.099 nan 4.420 nan 0.000 0.270 11 P C 0.362 177.518 177.300 -0.240 0.000 1.223 11 P CA 0.343 63.440 63.100 -0.006 0.000 0.785 11 P CB 0.970 32.740 31.700 0.116 0.000 0.923 12 S N -1.949 113.631 115.700 -0.199 0.000 2.728 12 S HA 0.089 4.559 4.470 0.000 0.000 0.257 12 S C 0.428 175.049 174.600 0.036 0.000 1.060 12 S CA -0.334 57.670 58.200 -0.326 0.000 1.126 12 S CB -0.354 62.753 63.200 -0.155 0.000 1.099 12 S HN 0.460 nan 8.310 nan 0.000 0.617 13 E N 1.604 121.886 120.200 0.136 0.000 2.465 13 E HA 0.236 4.586 4.350 0.000 0.000 0.260 13 E C -0.965 175.752 176.600 0.194 0.000 0.980 13 E CA 0.197 56.680 56.400 0.138 0.000 0.927 13 E CB 0.328 30.075 29.700 0.078 0.000 0.934 13 E HN 0.469 nan 8.360 nan 0.000 0.459 14 I N 5.857 126.467 120.570 0.066 0.000 2.389 14 I HA 0.358 4.528 4.170 0.000 0.000 0.288 14 I C -0.455 175.549 176.117 -0.189 0.000 0.999 14 I CA -0.532 60.720 61.300 -0.080 0.000 1.129 14 I CB 1.052 39.025 38.000 -0.046 0.000 1.288 14 I HN 0.493 nan 8.210 nan 0.000 0.444 15 K N 4.263 124.481 120.400 -0.303 0.000 2.597 15 K HA 0.457 4.777 4.320 0.000 0.000 0.282 15 K C -1.744 174.625 176.600 -0.385 0.000 0.975 15 K CA -1.033 55.077 56.287 -0.295 0.000 0.867 15 K CB 1.150 33.585 32.500 -0.109 0.000 1.465 15 K HN 0.145 nan 8.250 nan 0.000 0.417 16 Y N 0.971 121.176 120.300 -0.158 0.000 2.336 16 Y HA 0.329 4.879 4.550 0.000 0.000 0.331 16 Y C 0.277 176.136 175.900 -0.069 0.000 1.211 16 Y CA -0.185 57.843 58.100 -0.119 0.000 1.346 16 Y CB 0.660 39.066 38.460 -0.090 0.000 1.271 16 Y HN 0.403 nan 8.280 nan 0.000 0.538 17 I N 2.657 123.301 120.570 0.122 0.000 2.530 17 I HA 0.184 4.354 4.170 0.000 0.000 0.297 17 I C -0.689 175.455 176.117 0.045 0.000 1.011 17 I CA -0.715 60.613 61.300 0.047 0.000 1.107 17 I CB 1.344 39.346 38.000 0.003 0.000 1.285 17 I HN 0.502 nan 8.210 nan 0.000 0.436 18 D N 5.901 126.307 120.400 0.011 0.000 2.339 18 D HA 0.225 4.865 4.640 0.000 0.000 0.241 18 D C -0.666 175.602 176.300 -0.053 0.000 1.183 18 D CA 0.024 54.021 54.000 -0.005 0.000 0.859 18 D CB 1.421 42.216 40.800 -0.008 0.000 1.067 18 D HN 0.044 nan 8.370 nan 0.000 0.484 19 V N 3.541 123.408 119.914 -0.078 0.000 2.311 19 V HA 0.058 4.178 4.120 0.000 0.000 0.275 19 V C 1.453 177.406 176.094 -0.236 0.000 1.022 19 V CA -0.568 61.586 62.300 -0.244 0.000 0.830 19 V CB 1.421 32.983 31.823 -0.434 0.000 1.012 19 V HN 0.331 nan 8.190 nan 0.000 0.452 20 V N 3.963 123.754 119.914 -0.206 0.000 2.446 20 V HA 0.046 4.166 4.120 0.000 0.000 0.244 20 V C 0.711 176.698 176.094 -0.178 0.000 1.039 20 V CA 1.550 63.783 62.300 -0.112 0.000 1.045 20 V CB -0.626 31.155 31.823 -0.069 0.000 0.681 20 V HN 1.105 nan 8.190 nan 0.000 0.459 21 N N -2.316 116.169 118.700 -0.358 0.000 2.710 21 N HA 0.150 4.890 4.740 0.000 0.000 0.257 21 N C 0.249 175.461 175.510 -0.496 0.000 1.327 21 N CA 0.095 52.893 53.050 -0.420 0.000 0.861 21 N CB 1.103 39.569 38.487 -0.035 0.000 1.532 21 N HN -0.034 nan 8.380 nan 0.000 0.499 22 T N -3.380 110.841 114.554 -0.554 0.000 3.023 22 T HA -0.049 4.301 4.350 0.000 0.000 0.266 22 T C 0.923 175.474 174.700 -0.247 0.000 1.093 22 T CA 0.878 62.718 62.100 -0.433 0.000 1.129 22 T CB -0.673 67.945 68.868 -0.416 0.000 0.899 22 T HN 0.499 nan 8.240 nan 0.000 0.491 23 Y N 2.296 122.539 120.300 -0.096 0.000 2.224 23 Y HA -0.021 4.529 4.550 0.000 0.000 0.289 23 Y C 2.338 178.190 175.900 -0.080 0.000 1.146 23 Y CA 1.075 59.151 58.100 -0.040 0.000 1.182 23 Y CB -0.502 37.945 38.460 -0.022 0.000 0.983 23 Y HN 0.209 nan 8.280 nan 0.000 0.524 24 D N -0.057 120.370 120.400 0.044 0.000 2.264 24 D HA -0.113 4.527 4.640 0.000 0.000 0.208 24 D C 2.041 178.284 176.300 -0.095 0.000 0.966 24 D CA 0.860 54.842 54.000 -0.031 0.000 0.864 24 D CB -0.266 40.503 40.800 -0.051 0.000 0.933 24 D HN 0.350 nan 8.370 nan 0.000 0.499 25 L N 0.573 121.725 121.223 -0.118 0.000 2.201 25 L HA -0.126 4.214 4.340 0.000 0.000 0.212 25 L C 2.405 179.047 176.870 -0.380 0.000 1.105 25 L CA 0.867 55.620 54.840 -0.145 0.000 0.775 25 L CB -0.321 41.723 42.059 -0.024 0.000 0.913 25 L HN 0.018 nan 8.230 nan 0.000 0.440 26 E N 0.437 120.310 120.200 -0.544 0.000 2.031 26 E HA -0.282 4.068 4.350 0.000 0.000 0.193 26 E C 2.199 178.581 176.600 -0.363 0.000 0.994 26 E CA 1.352 57.204 56.400 -0.912 0.000 0.800 26 E CB 0.026 29.458 29.700 -0.447 0.000 0.752 26 E HN 0.340 nan 8.360 nan 0.000 0.447 27 E N 0.629 120.707 120.200 -0.203 0.000 2.107 27 E HA -0.209 4.141 4.350 0.000 0.000 0.191 27 E C 1.838 178.318 176.600 -0.200 0.000 0.982 27 E CA 1.098 57.401 56.400 -0.163 0.000 0.809 27 E CB 0.030 29.672 29.700 -0.098 0.000 0.756 27 E HN 0.341 nan 8.360 nan 0.000 0.459 28 E N 0.281 120.380 120.200 -0.167 0.000 2.038 28 E HA -0.184 4.167 4.350 0.000 0.000 0.195 28 E C 2.022 178.541 176.600 -0.136 0.000 1.000 28 E CA 1.419 57.741 56.400 -0.130 0.000 0.803 28 E CB -0.189 29.455 29.700 -0.093 0.000 0.750 28 E HN 0.318 nan 8.360 nan 0.000 0.448 29 A N 0.998 123.739 122.820 -0.131 0.000 2.019 29 A HA -0.209 4.111 4.320 0.000 0.000 0.219 29 A C 2.244 179.722 177.584 -0.178 0.000 1.164 29 A CA 1.805 53.838 52.037 -0.008 0.000 0.644 29 A CB -0.677 18.448 19.000 0.208 0.000 0.805 29 A HN 0.351 nan 8.150 nan 0.000 0.449 30 S N 0.946 116.294 115.700 -0.586 0.000 2.399 30 S HA -0.191 4.279 4.470 0.000 0.000 0.231 30 S C 1.580 175.854 174.600 -0.544 0.000 1.022 30 S CA 1.327 58.803 58.200 -1.206 0.000 0.983 30 S CB -0.473 61.954 63.200 -1.288 0.000 0.803 30 S HN 0.762 nan 8.310 nan 0.000 0.480 31 K N 0.428 120.648 120.400 -0.301 0.000 2.444 31 K HA 0.376 4.696 4.320 0.000 0.000 0.193 31 K C 1.284 177.820 176.600 -0.107 0.000 1.024 31 K CA 0.423 56.607 56.287 -0.172 0.000 1.077 31 K CB 0.245 32.669 32.500 -0.126 0.000 0.833 31 K HN 0.323 nan 8.250 nan 0.000 0.517 32 V N 0.448 120.308 119.914 -0.091 0.000 3.480 32 V HA 0.116 4.236 4.120 0.000 0.000 0.263 32 V C -0.233 175.872 176.094 0.018 0.000 1.442 32 V CA -0.166 62.121 62.300 -0.021 0.000 1.053 32 V CB 1.239 33.071 31.823 0.014 0.000 0.846 32 V HN 0.037 nan 8.190 nan 0.000 0.440 33 V N 3.035 122.972 119.914 0.039 0.000 2.427 33 V HA 0.449 4.569 4.120 0.000 0.000 0.286 33 V C -2.213 173.931 176.094 0.082 0.000 1.034 33 V CA -1.925 60.458 62.300 0.138 0.000 0.893 33 V CB 0.979 33.013 31.823 0.352 0.000 0.982 33 V HN 0.315 nan 8.190 nan 0.000 0.452 34 P HA -0.065 nan 4.420 nan 0.000 0.264 34 P C 0.739 178.147 177.300 0.179 0.000 1.173 34 P CA 0.535 63.625 63.100 -0.017 0.000 0.761 34 P CB 0.381 31.872 31.700 -0.348 0.000 0.794 35 H N 3.011 122.134 119.070 0.088 0.000 2.265 35 H HA -0.209 4.347 4.556 0.000 0.000 0.293 35 H C 2.096 177.560 175.328 0.227 0.000 1.089 35 H CA 2.844 58.978 56.048 0.144 0.000 1.244 35 H CB -0.735 29.078 29.762 0.084 0.000 1.355 35 H HN 0.548 nan 8.280 nan 0.000 0.485 36 G N -1.004 107.969 108.800 0.288 0.000 2.459 36 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 36 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 36 G C 1.976 177.004 174.900 0.213 0.000 1.183 36 G CA 0.782 46.058 45.100 0.294 0.000 0.776 36 G HN 0.621 nan 8.290 nan 0.000 0.552 37 G N 0.157 109.189 108.800 0.386 0.000 2.408 37 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 37 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 37 G C 1.635 176.658 174.900 0.204 0.000 1.150 37 G CA 0.885 46.160 45.100 0.293 0.000 0.776 37 G HN 0.390 nan 8.290 nan 0.000 0.542 38 F N 1.926 121.946 119.950 0.117 0.000 2.171 38 F HA -0.026 4.501 4.527 0.000 0.000 0.300 38 F C 2.310 178.118 175.800 0.013 0.000 1.090 38 F CA 1.608 59.663 58.000 0.091 0.000 1.293 38 F CB -0.029 39.006 39.000 0.059 0.000 1.013 38 F HN 0.070 nan 8.300 nan 0.000 0.486 39 N N -0.848 117.799 118.700 -0.089 0.000 2.409 39 N HA -0.182 4.558 4.740 0.000 0.000 0.179 39 N C 1.742 177.096 175.510 -0.260 0.000 1.032 39 N CA 0.925 53.847 53.050 -0.214 0.000 0.898 39 N CB -0.547 37.835 38.487 -0.175 0.000 0.971 39 N HN 0.453 nan 8.380 nan 0.000 0.441 40 Y N 2.083 122.105 120.300 -0.464 0.000 2.181 40 Y HA -0.112 4.438 4.550 0.000 0.000 0.288 40 Y C 2.095 177.766 175.900 -0.382 0.000 1.146 40 Y CA 1.412 59.150 58.100 -0.603 0.000 1.164 40 Y CB -0.249 37.478 38.460 -1.221 0.000 0.982 40 Y HN -0.076 nan 8.280 nan 0.000 0.515 41 I N -0.069 120.318 120.570 -0.305 0.000 2.193 41 I HA -0.217 3.953 4.170 0.000 0.000 0.240 41 I C 2.662 178.556 176.117 -0.371 0.000 1.084 41 I CA 1.177 62.275 61.300 -0.337 0.000 1.365 41 I CB -0.734 37.148 38.000 -0.195 0.000 1.064 41 I HN 0.287 nan 8.210 nan 0.000 0.410 42 A N 0.819 123.378 122.820 -0.435 0.000 1.929 42 A HA 0.106 4.427 4.320 0.000 0.000 0.216 42 A C 1.705 179.179 177.584 -0.185 0.000 1.176 42 A CA 1.088 52.947 52.037 -0.297 0.000 0.628 42 A CB -1.257 17.390 19.000 -0.588 0.000 0.816 42 A HN 0.399 nan 8.150 nan 0.000 0.444 43 G N -1.648 107.021 108.800 -0.219 0.000 2.667 43 G HA2 0.517 4.477 3.960 0.000 0.000 0.250 43 G HA3 0.517 4.477 3.960 0.000 0.000 0.250 43 G C -0.042 174.791 174.900 -0.111 0.000 1.212 43 G CA 0.343 45.360 45.100 -0.139 0.000 0.874 43 G HN 1.133 nan 8.290 nan 0.000 0.561 44 A N -0.683 122.105 122.820 -0.054 0.000 2.583 44 A HA 0.817 5.137 4.320 0.000 0.000 0.299 44 A C -0.030 177.557 177.584 0.005 0.000 1.258 44 A CA -0.411 51.620 52.037 -0.010 0.000 0.682 44 A CB 0.631 19.652 19.000 0.035 0.000 1.332 44 A HN 0.902 nan 8.150 nan 0.000 0.485 45 S N -0.468 115.265 115.700 0.056 0.000 2.610 45 S HA 0.576 5.046 4.470 0.000 0.000 0.273 45 S C 0.951 175.489 174.600 -0.103 0.000 1.274 45 S CA 0.522 58.737 58.200 0.025 0.000 1.023 45 S CB 0.940 64.211 63.200 0.119 0.000 0.962 45 S HN 2.363 nan 8.310 nan 0.000 0.523 46 G N 2.747 111.341 108.800 -0.343 0.000 2.594 46 G HA2 -0.321 3.639 3.960 0.000 0.000 0.297 46 G HA3 -0.321 3.639 3.960 0.000 0.000 0.297 46 G C 0.086 174.776 174.900 -0.349 0.000 1.273 46 G CA 0.652 45.328 45.100 -0.706 0.000 0.974 46 G HN 0.883 nan 8.290 nan 0.000 0.552 47 D N 0.903 121.127 120.400 -0.294 0.000 2.325 47 D HA 0.215 4.855 4.640 0.000 0.000 0.234 47 D C 0.937 177.325 176.300 0.147 0.000 1.122 47 D CA 0.859 54.860 54.000 0.002 0.000 0.850 47 D CB -0.365 40.477 40.800 0.071 0.000 0.921 47 D HN 0.932 nan 8.370 nan 0.000 0.513 48 E N -2.452 117.860 120.200 0.186 0.000 3.286 48 E HA -0.280 4.070 4.350 0.000 0.000 0.292 48 E C 0.195 176.967 176.600 0.287 0.000 0.928 48 E CA 0.568 57.099 56.400 0.218 0.000 0.982 48 E CB -2.106 27.656 29.700 0.104 0.000 1.500 48 E HN 0.592 nan 8.360 nan 0.000 0.441 49 W N 1.064 122.524 121.300 0.266 0.000 2.321 49 W HA -0.204 4.457 4.660 0.000 0.000 0.306 49 W C 2.286 178.849 176.519 0.072 0.000 1.217 49 W CA 2.251 59.689 57.345 0.154 0.000 1.257 49 W CB -0.169 29.383 29.460 0.152 0.000 1.145 49 W HN 0.039 nan 8.180 nan 0.000 0.509 50 T N 0.362 115.119 114.554 0.338 0.000 2.995 50 T HA -0.178 4.172 4.350 0.000 0.000 0.269 50 T C 1.767 176.450 174.700 -0.029 0.000 1.091 50 T CA 1.420 63.579 62.100 0.098 0.000 1.128 50 T CB -0.254 68.729 68.868 0.192 0.000 0.891 50 T HN 0.183 nan 8.240 nan 0.000 0.492 51 K N 1.170 121.588 120.400 0.029 0.000 2.057 51 K HA -0.037 4.284 4.320 0.000 0.000 0.206 51 K C 2.500 179.061 176.600 -0.066 0.000 1.050 51 K CA 0.962 57.252 56.287 0.005 0.000 0.935 51 K CB -0.069 32.458 32.500 0.045 0.000 0.715 51 K HN 0.131 nan 8.250 nan 0.000 0.439 52 R N 0.089 120.505 120.500 -0.141 0.000 2.096 52 R HA -0.099 4.241 4.340 0.000 0.000 0.235 52 R C 2.115 178.194 176.300 -0.368 0.000 1.127 52 R CA 1.276 57.230 56.100 -0.245 0.000 0.968 52 R CB -0.204 29.910 30.300 -0.310 0.000 0.861 52 R HN 0.260 nan 8.270 nan 0.000 0.440 53 A N 1.093 123.600 122.820 -0.522 0.000 1.933 53 A HA -0.180 4.140 4.320 0.000 0.000 0.218 53 A C 1.728 179.129 177.584 -0.305 0.000 1.175 53 A CA 1.582 53.304 52.037 -0.525 0.000 0.628 53 A CB -0.561 18.034 19.000 -0.676 0.000 0.814 53 A HN 0.363 nan 8.150 nan 0.000 0.444 54 N N 0.203 118.781 118.700 -0.203 0.000 2.094 54 N HA -0.176 4.564 4.740 0.000 0.000 0.191 54 N C 1.448 176.858 175.510 -0.166 0.000 1.023 54 N CA 1.836 54.800 53.050 -0.143 0.000 0.857 54 N CB -0.444 38.026 38.487 -0.028 0.000 1.013 54 N HN 0.650 nan 8.380 nan 0.000 0.426 55 D N 0.025 120.390 120.400 -0.058 0.000 2.137 55 D HA 0.057 4.697 4.640 0.000 0.000 0.202 55 D C 1.729 178.046 176.300 0.028 0.000 0.970 55 D CA 0.785 54.849 54.000 0.107 0.000 0.837 55 D CB 0.175 41.060 40.800 0.142 0.000 0.981 55 D HN 0.107 nan 8.370 nan 0.000 0.475 56 R N -0.196 120.210 120.500 -0.156 0.000 2.236 56 R HA 0.171 4.511 4.340 0.000 0.000 0.208 56 R C 2.099 178.239 176.300 -0.266 0.000 1.036 56 R CA 0.664 56.687 56.100 -0.128 0.000 1.001 56 R CB -0.011 30.146 30.300 -0.238 0.000 0.896 56 R HN 0.114 nan 8.270 nan 0.000 0.464 57 A N 0.332 122.843 122.820 -0.515 0.000 2.019 57 A HA -0.162 4.158 4.320 0.000 0.000 0.219 57 A C 1.400 178.688 177.584 -0.493 0.000 1.164 57 A CA 0.854 52.377 52.037 -0.856 0.000 0.644 57 A CB -0.710 17.982 19.000 -0.512 0.000 0.805 57 A HN 0.461 nan 8.150 nan 0.000 0.449 58 W N -0.168 120.994 121.300 -0.229 0.000 2.421 58 W HA -0.032 4.628 4.660 0.000 0.000 0.270 58 W C 1.829 178.329 176.519 -0.032 0.000 1.233 58 W CA 1.119 58.293 57.345 -0.285 0.000 1.226 58 W CB 0.047 29.240 29.460 -0.446 0.000 1.121 58 W HN 0.166 nan 8.180 nan 0.000 0.579 59 K N -0.689 119.847 120.400 0.227 0.000 2.444 59 K HA 0.020 4.340 4.320 0.000 0.000 0.193 59 K C 1.040 177.883 176.600 0.405 0.000 1.024 59 K CA 0.456 56.920 56.287 0.296 0.000 1.077 59 K CB -0.226 32.457 32.500 0.305 0.000 0.833 59 K HN 0.403 nan 8.250 nan 0.000 0.517 60 H N -0.100 119.135 119.070 0.274 0.000 2.470 60 H HA 0.080 4.636 4.556 0.000 0.000 0.289 60 H C 0.035 175.504 175.328 0.235 0.000 1.033 60 H CA 0.368 56.550 56.048 0.222 0.000 1.331 60 H CB 0.472 30.325 29.762 0.151 0.000 1.414 60 H HN -0.189 nan 8.280 nan 0.000 0.545 61 K N 1.495 122.160 120.400 0.441 0.000 2.463 61 K HA 0.384 4.704 4.320 0.000 0.000 0.255 61 K C -1.118 175.669 176.600 0.312 0.000 0.942 61 K CA -0.250 56.258 56.287 0.369 0.000 0.814 61 K CB 2.667 35.447 32.500 0.467 0.000 1.122 61 K HN 0.067 nan 8.250 nan 0.000 0.425 62 L N 3.561 124.943 121.223 0.265 0.000 2.346 62 L HA 0.533 4.873 4.340 0.000 0.000 0.274 62 L C -0.004 176.882 176.870 0.028 0.000 1.007 62 L CA -1.161 53.770 54.840 0.152 0.000 0.818 62 L CB 1.437 43.578 42.059 0.137 0.000 1.284 62 L HN 0.314 nan 8.230 nan 0.000 0.424 63 L N 2.121 123.343 121.223 -0.002 0.000 2.349 63 L HA 0.276 4.616 4.340 0.000 0.000 0.275 63 L C -0.855 175.971 176.870 -0.073 0.000 1.115 63 L CA -0.247 54.598 54.840 0.008 0.000 0.820 63 L CB 0.362 42.441 42.059 0.033 0.000 1.135 63 L HN 0.376 nan 8.230 nan 0.000 0.445 64 Y N 2.863 123.207 120.300 0.074 0.000 2.313 64 Y HA 0.280 4.830 4.550 0.000 0.000 0.332 64 Y C -1.786 174.128 175.900 0.022 0.000 1.071 64 Y CA -2.331 55.795 58.100 0.045 0.000 1.169 64 Y CB 0.396 38.897 38.460 0.069 0.000 1.192 64 Y HN 0.403 nan 8.280 nan 0.000 0.487 65 P HA 0.148 nan 4.420 nan 0.000 0.267 65 P C -0.618 176.743 177.300 0.102 0.000 1.205 65 P CA -0.070 63.088 63.100 0.096 0.000 0.765 65 P CB 0.642 32.377 31.700 0.057 0.000 0.828 66 R N 2.501 123.040 120.500 0.065 0.000 2.670 66 R HA 0.624 4.964 4.340 0.000 0.000 0.289 66 R C -0.728 175.586 176.300 0.023 0.000 0.965 66 R CA -0.975 55.149 56.100 0.039 0.000 0.899 66 R CB 1.236 31.556 30.300 0.034 0.000 1.173 66 R HN 0.328 nan 8.270 nan 0.000 0.456 67 L N 0.639 121.870 121.223 0.013 0.000 2.333 67 L HA 0.540 4.880 4.340 0.000 0.000 0.269 67 L C 0.418 177.290 176.870 0.004 0.000 1.010 67 L CA -0.390 54.455 54.840 0.009 0.000 0.818 67 L CB 1.451 43.515 42.059 0.008 0.000 1.306 67 L HN 0.873 nan 8.230 nan 0.000 0.430 68 A N 1.637 124.459 122.820 0.003 0.000 2.511 68 A HA -0.207 4.113 4.320 0.000 0.000 0.297 68 A C 1.111 178.697 177.584 0.002 0.000 1.476 68 A CA 0.749 52.787 52.037 0.002 0.000 0.757 68 A CB -1.267 17.733 19.000 0.001 0.000 1.072 68 A HN 0.692 nan 8.150 nan 0.000 0.413 69 Q N -0.312 119.490 119.800 0.003 0.000 2.360 69 Q HA 0.080 4.420 4.340 0.000 0.000 0.202 69 Q C 0.449 176.451 176.000 0.003 0.000 0.915 69 Q CA 0.840 56.646 55.803 0.004 0.000 0.943 69 Q CB 0.143 28.885 28.738 0.007 0.000 1.064 69 Q HN 0.879 nan 8.270 nan 0.000 0.511 70 D N -0.413 119.989 120.400 0.002 0.000 2.716 70 D HA -0.135 4.505 4.640 0.000 0.000 0.239 70 D C -1.365 174.936 176.300 0.002 0.000 1.125 70 D CA 0.247 54.248 54.000 0.002 0.000 0.681 70 D CB -0.918 39.883 40.800 0.001 0.000 1.070 70 D HN -0.044 nan 8.370 nan 0.000 0.432 71 V N 0.917 120.832 119.914 0.002 0.000 2.555 71 V HA 0.705 4.825 4.120 0.000 0.000 0.302 71 V C 0.152 176.246 176.094 0.001 0.000 1.038 71 V CA -0.488 61.813 62.300 0.002 0.000 0.887 71 V CB 2.089 33.915 31.823 0.005 0.000 0.991 71 V HN 0.252 nan 8.190 nan 0.000 0.434 72 E N 3.626 123.826 120.200 -0.000 0.000 2.321 72 E HA 0.623 4.973 4.350 0.000 0.000 0.281 72 E C -0.309 176.290 176.600 -0.003 0.000 0.910 72 E CA -0.202 56.197 56.400 -0.002 0.000 0.770 72 E CB 1.842 31.541 29.700 -0.002 0.000 1.225 72 E HN 1.401 nan 8.360 nan 0.000 0.417 73 A N 3.682 126.499 122.820 -0.004 0.000 2.091 73 A HA -0.124 4.196 4.320 0.000 0.000 0.270 73 A C -2.330 175.252 177.584 -0.004 0.000 1.368 73 A CA 0.318 52.353 52.037 -0.004 0.000 0.745 73 A CB -1.740 17.257 19.000 -0.005 0.000 1.173 73 A HN 0.432 nan 8.150 nan 0.000 0.322 74 P HA 0.297 nan 4.420 nan 0.000 0.268 74 P C -0.133 177.163 177.300 -0.006 0.000 1.208 74 P CA 0.021 63.119 63.100 -0.003 0.000 0.777 74 P CB 0.490 32.190 31.700 -0.001 0.000 0.875 75 D N 0.230 120.626 120.400 -0.007 0.000 2.392 75 D HA 0.132 4.772 4.640 0.000 0.000 0.228 75 D C 0.806 177.096 176.300 -0.017 0.000 1.074 75 D CA -0.294 53.697 54.000 -0.015 0.000 0.838 75 D CB 0.494 41.284 40.800 -0.015 0.000 1.067 75 D HN 0.270 nan 8.370 nan 0.000 0.511 76 T N -0.123 114.416 114.554 -0.024 0.000 3.148 76 T HA 0.044 4.394 4.350 0.000 0.000 0.253 76 T C 0.896 175.557 174.700 -0.066 0.000 1.134 76 T CA -0.169 61.912 62.100 -0.031 0.000 1.051 76 T CB -0.310 68.551 68.868 -0.012 0.000 0.959 76 T HN 0.279 nan 8.240 nan 0.000 0.525 77 S N 0.562 116.223 115.700 -0.065 0.000 2.565 77 S HA 0.548 5.018 4.470 0.000 0.000 0.276 77 S C -0.040 174.526 174.600 -0.056 0.000 1.326 77 S CA -0.522 57.630 58.200 -0.080 0.000 1.045 77 S CB 1.346 64.502 63.200 -0.073 0.000 0.918 77 S HN 0.402 nan 8.310 nan 0.000 0.505 78 T N 0.728 115.247 114.554 -0.059 0.000 2.647 78 T HA 0.486 4.836 4.350 0.000 0.000 0.295 78 T C -1.910 172.786 174.700 -0.007 0.000 1.126 78 T CA -0.708 61.376 62.100 -0.026 0.000 1.040 78 T CB 1.590 70.445 68.868 -0.022 0.000 1.472 78 T HN 0.790 nan 8.240 nan 0.000 0.500 79 E N 0.778 120.994 120.200 0.026 0.000 2.272 79 E HA 0.610 4.960 4.350 0.000 0.000 0.269 79 E C -1.381 175.282 176.600 0.105 0.000 0.877 79 E CA -0.640 55.799 56.400 0.066 0.000 0.755 79 E CB 2.709 32.448 29.700 0.066 0.000 1.192 79 E HN 0.498 nan 8.360 nan 0.000 0.422 80 I N 3.838 124.511 120.570 0.172 0.000 2.534 80 I HA 0.195 4.365 4.170 0.000 0.000 0.288 80 I C -0.352 176.000 176.117 0.393 0.000 1.077 80 I CA -0.581 60.876 61.300 0.262 0.000 1.051 80 I CB 0.818 38.992 38.000 0.291 0.000 1.234 80 I HN 0.679 nan 8.210 nan 0.000 0.425 81 L N 7.494 128.904 121.223 0.313 0.000 3.941 81 L HA -0.298 4.042 4.340 0.000 0.000 0.455 81 L C 0.585 177.645 176.870 0.316 0.000 1.179 81 L CA 0.899 55.913 54.840 0.289 0.000 0.782 81 L CB -2.174 40.076 42.059 0.318 0.000 1.679 81 L HN 1.017 nan 8.230 nan 0.000 0.871 82 G N -2.393 106.530 108.800 0.203 0.000 2.528 82 G HA2 0.349 4.309 3.960 0.000 0.000 0.078 82 G HA3 0.349 4.309 3.960 0.000 0.000 0.078 82 G C -0.524 174.397 174.900 0.034 0.000 1.008 82 G CA -0.008 45.104 45.100 0.020 0.000 1.309 82 G HN 0.311 nan 8.290 nan 0.000 0.564 83 H N 0.684 119.794 119.070 0.066 0.000 5.672 83 H HA -0.020 4.536 4.556 0.000 0.000 0.770 83 H C -0.559 174.785 175.328 0.026 0.000 1.882 83 H CA 0.091 56.179 56.048 0.066 0.000 1.494 83 H CB -1.240 28.604 29.762 0.136 0.000 3.953 83 H HN 0.538 nan 8.280 nan 0.000 0.665 84 K N 2.576 123.052 120.400 0.127 0.000 2.312 84 K HA 0.498 4.818 4.320 0.000 0.000 0.287 84 K C 1.066 177.664 176.600 -0.003 0.000 1.062 84 K CA -0.218 56.096 56.287 0.044 0.000 0.934 84 K CB 1.299 33.811 32.500 0.019 0.000 1.027 84 K HN 0.376 nan 8.250 nan 0.000 0.478 85 I N -0.985 119.555 120.570 -0.049 0.000 2.693 85 I HA 0.350 4.520 4.170 0.000 0.000 0.303 85 I C 0.662 176.682 176.117 -0.161 0.000 1.025 85 I CA -1.100 60.132 61.300 -0.113 0.000 1.086 85 I CB 1.833 39.748 38.000 -0.142 0.000 1.268 85 I HN 0.249 nan 8.210 nan 0.000 0.440 86 K N 2.562 122.817 120.400 -0.241 0.000 2.148 86 K HA 0.236 4.556 4.320 0.000 0.000 0.204 86 K C 0.490 176.932 176.600 -0.265 0.000 1.050 86 K CA 0.923 57.015 56.287 -0.324 0.000 0.942 86 K CB -0.130 31.965 32.500 -0.675 0.000 0.724 86 K HN 0.835 nan 8.250 nan 0.000 0.446 87 A N 0.846 123.470 122.820 -0.327 0.000 2.566 87 A HA 0.478 4.798 4.320 0.000 0.000 0.292 87 A C -2.649 174.606 177.584 -0.548 0.000 1.112 87 A CA -1.255 50.496 52.037 -0.476 0.000 0.707 87 A CB 1.632 20.142 19.000 -0.817 0.000 1.302 87 A HN -0.163 nan 8.150 nan 0.000 0.409 88 P HA 0.327 nan 4.420 nan 0.000 0.220 88 P C -1.163 176.072 177.300 -0.107 0.000 1.778 88 P CA 0.345 63.339 63.100 -0.177 0.000 0.912 88 P CB -1.213 30.460 31.700 -0.045 0.000 1.861 89 F N 0.037 119.941 119.950 -0.077 0.000 2.626 89 F HA 0.748 5.275 4.527 0.000 0.000 0.311 89 F C -0.544 175.150 175.800 -0.177 0.000 1.088 89 F CA -2.249 55.653 58.000 -0.162 0.000 0.949 89 F CB 0.925 39.769 39.000 -0.260 0.000 1.322 89 F HN -0.126 nan 8.300 nan 0.000 0.461 90 I N -0.326 120.264 120.570 0.034 0.000 3.108 90 I HA 0.720 4.890 4.170 0.000 0.000 0.312 90 I C -0.871 175.227 176.117 -0.031 0.000 1.095 90 I CA -1.496 59.758 61.300 -0.075 0.000 1.000 90 I CB 2.095 39.927 38.000 -0.280 0.000 1.229 90 I HN 0.763 nan 8.210 nan 0.000 0.454 91 M N 3.448 123.028 119.600 -0.034 0.000 2.188 91 M HA 0.548 5.028 4.480 0.000 0.000 0.354 91 M C 0.001 176.342 176.300 0.068 0.000 1.342 91 M CA 0.153 55.451 55.300 -0.003 0.000 1.117 91 M CB 0.723 33.337 32.600 0.022 0.000 1.670 91 M HN 0.792 nan 8.290 nan 0.000 0.466 92 A N 7.778 130.645 122.820 0.078 0.000 2.425 92 A HA 0.539 4.859 4.320 0.000 0.000 0.249 92 A C -2.351 175.261 177.584 0.047 0.000 1.084 92 A CA -1.218 50.911 52.037 0.152 0.000 0.781 92 A CB -0.805 18.244 19.000 0.083 0.000 1.019 92 A HN 0.689 nan 8.150 nan 0.000 0.490 93 P HA 0.281 nan 4.420 nan 0.000 0.271 93 P C -0.893 176.370 177.300 -0.062 0.000 1.233 93 P CA 0.734 63.773 63.100 -0.101 0.000 0.764 93 P CB 0.322 31.841 31.700 -0.301 0.000 0.825 94 I N 2.297 122.929 120.570 0.104 0.000 2.534 94 I HA 0.386 4.556 4.170 0.000 0.000 0.288 94 I C 0.288 176.605 176.117 0.333 0.000 1.077 94 I CA -1.167 60.234 61.300 0.167 0.000 1.051 94 I CB 2.300 40.340 38.000 0.066 0.000 1.234 94 I HN 0.283 nan 8.210 nan 0.000 0.425 95 A N 4.900 127.921 122.820 0.334 0.000 2.407 95 A HA 0.615 4.935 4.320 0.000 0.000 0.248 95 A C 0.903 178.774 177.584 0.478 0.000 1.082 95 A CA 0.464 52.740 52.037 0.398 0.000 0.785 95 A CB 0.267 19.570 19.000 0.504 0.000 1.020 95 A HN 1.702 nan 8.150 nan 0.000 0.489 96 A N 1.401 124.455 122.820 0.390 0.000 2.475 96 A HA -0.173 4.147 4.320 0.000 0.000 0.295 96 A C 0.647 178.547 177.584 0.526 0.000 1.457 96 A CA 1.186 53.508 52.037 0.475 0.000 0.734 96 A CB -2.720 16.579 19.000 0.499 0.000 1.118 96 A HN 1.104 nan 8.150 nan 0.000 0.400 97 H N -0.235 118.959 119.070 0.207 0.000 2.521 97 H HA -0.015 4.541 4.556 0.000 0.000 0.286 97 H C 2.278 177.732 175.328 0.210 0.000 1.034 97 H CA 0.602 56.759 56.048 0.181 0.000 1.278 97 H CB 0.235 30.069 29.762 0.119 0.000 1.386 97 H HN 0.781 nan 8.280 nan 0.000 0.567 98 G N 0.939 109.915 108.800 0.294 0.000 2.498 98 G HA2 -0.191 3.770 3.960 0.000 0.000 0.219 98 G HA3 -0.191 3.770 3.960 0.000 0.000 0.219 98 G C 1.595 176.752 174.900 0.429 0.000 1.119 98 G CA 0.233 45.442 45.100 0.182 0.000 0.766 98 G HN 0.282 nan 8.290 nan 0.000 0.552 99 L N 0.063 121.556 121.223 0.449 0.000 2.201 99 L HA 0.040 4.380 4.340 0.000 0.000 0.212 99 L C 3.096 180.248 176.870 0.469 0.000 1.105 99 L CA 0.977 55.997 54.840 0.299 0.000 0.775 99 L CB -0.126 42.051 42.059 0.197 0.000 0.913 99 L HN 0.304 nan 8.230 nan 0.000 0.440 100 A N -2.639 120.409 122.820 0.380 0.000 2.014 100 A HA 0.077 4.397 4.320 0.000 0.000 0.210 100 A C 0.751 178.571 177.584 0.394 0.000 1.188 100 A CA 0.393 52.640 52.037 0.351 0.000 0.731 100 A CB 0.164 19.308 19.000 0.241 0.000 0.858 100 A HN 0.375 nan 8.150 nan 0.000 0.464 101 H N -1.371 117.841 119.070 0.236 0.000 3.112 101 H HA 0.147 4.703 4.556 0.000 0.000 0.347 101 H C 0.822 176.249 175.328 0.164 0.000 1.188 101 H CA 0.478 56.636 56.048 0.184 0.000 1.240 101 H CB 1.581 31.432 29.762 0.148 0.000 1.920 101 H HN 0.194 nan 8.280 nan 0.000 0.535 102 T N -0.580 113.874 114.554 -0.167 0.000 2.881 102 T HA -0.170 4.180 4.350 0.000 0.000 0.270 102 T C 1.693 176.413 174.700 0.035 0.000 1.068 102 T CA 1.718 63.785 62.100 -0.054 0.000 1.131 102 T CB -0.517 68.287 68.868 -0.107 0.000 0.871 102 T HN 0.611 nan 8.240 nan 0.000 0.479 103 T N -0.427 114.238 114.554 0.185 0.000 3.113 103 T HA 0.147 4.497 4.350 0.000 0.000 0.263 103 T C 0.899 175.709 174.700 0.183 0.000 1.143 103 T CA 0.170 62.408 62.100 0.229 0.000 1.090 103 T CB -0.611 68.466 68.868 0.349 0.000 0.922 103 T HN 0.758 nan 8.240 nan 0.000 0.521 104 K N 0.522 121.039 120.400 0.195 0.000 2.086 104 K HA -0.314 4.006 4.320 0.000 0.000 0.169 104 K C 0.819 177.528 176.600 0.181 0.000 1.526 104 K CA 1.586 57.965 56.287 0.152 0.000 0.602 104 K CB -1.184 31.305 32.500 -0.020 0.000 0.605 104 K HN 0.239 nan 8.250 nan 0.000 0.921 105 E N 0.537 120.750 120.200 0.022 0.000 2.204 105 E HA -0.064 4.286 4.350 0.000 0.000 0.194 105 E C 1.947 178.562 176.600 0.024 0.000 0.989 105 E CA 1.442 57.782 56.400 -0.099 0.000 0.824 105 E CB -0.127 29.384 29.700 -0.314 0.000 0.756 105 E HN 0.507 nan 8.360 nan 0.000 0.477 106 A N 0.481 123.323 122.820 0.037 0.000 1.968 106 A HA 0.010 4.330 4.320 0.000 0.000 0.217 106 A C 2.346 179.981 177.584 0.084 0.000 1.169 106 A CA 1.458 53.522 52.037 0.045 0.000 0.638 106 A CB -0.968 18.049 19.000 0.027 0.000 0.812 106 A HN 0.350 nan 8.150 nan 0.000 0.446 107 G N -0.596 108.293 108.800 0.148 0.000 2.433 107 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 107 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 107 G C 1.590 176.631 174.900 0.234 0.000 1.186 107 G CA 1.675 46.905 45.100 0.216 0.000 0.779 107 G HN 0.412 nan 8.290 nan 0.000 0.543 108 T N 1.926 116.617 114.554 0.228 0.000 2.720 108 T HA -0.062 4.288 4.350 0.000 0.000 0.268 108 T C 2.777 177.588 174.700 0.186 0.000 1.037 108 T CA 1.680 63.919 62.100 0.230 0.000 1.144 108 T CB -0.461 68.611 68.868 0.339 0.000 0.864 108 T HN 0.386 nan 8.240 nan 0.000 0.444 109 A N 1.510 124.412 122.820 0.136 0.000 1.940 109 A HA -0.131 4.189 4.320 0.000 0.000 0.219 109 A C 2.324 179.953 177.584 0.075 0.000 1.176 109 A CA 1.707 53.798 52.037 0.090 0.000 0.631 109 A CB -0.584 18.449 19.000 0.055 0.000 0.814 109 A HN 0.409 nan 8.150 nan 0.000 0.446 110 R N -0.628 119.903 120.500 0.051 0.000 2.090 110 R HA -0.009 4.331 4.340 0.000 0.000 0.228 110 R C 2.283 178.640 176.300 0.096 0.000 1.110 110 R CA 1.189 57.253 56.100 -0.061 0.000 0.973 110 R CB -0.313 29.783 30.300 -0.340 0.000 0.869 110 R HN 0.449 nan 8.270 nan 0.000 0.440 111 A N 0.259 123.284 122.820 0.342 0.000 1.898 111 A HA -0.068 4.252 4.320 0.000 0.000 0.216 111 A C 2.196 180.053 177.584 0.454 0.000 1.181 111 A CA 1.271 53.664 52.037 0.592 0.000 0.620 111 A CB -0.393 18.923 19.000 0.526 0.000 0.819 111 A HN 0.197 nan 8.150 nan 0.000 0.442 112 V N 0.919 120.999 119.914 0.278 0.000 2.307 112 V HA -0.230 3.891 4.120 0.000 0.000 0.245 112 V C 3.040 179.271 176.094 0.229 0.000 1.045 112 V CA 2.409 64.843 62.300 0.224 0.000 1.024 112 V CB -0.886 31.012 31.823 0.126 0.000 0.651 112 V HN 0.805 nan 8.190 nan 0.000 0.449 113 S N -0.222 115.573 115.700 0.158 0.000 2.368 113 S HA -0.186 4.284 4.470 0.000 0.000 0.224 113 S C 1.813 176.494 174.600 0.136 0.000 1.029 113 S CA 1.393 59.656 58.200 0.105 0.000 0.988 113 S CB -0.454 62.773 63.200 0.046 0.000 0.838 113 S HN 0.689 nan 8.310 nan 0.000 0.462 114 E N 0.415 120.731 120.200 0.194 0.000 2.072 114 E HA -0.072 4.278 4.350 0.000 0.000 0.191 114 E C 1.778 178.629 176.600 0.418 0.000 0.985 114 E CA 1.114 57.660 56.400 0.244 0.000 0.801 114 E CB -0.340 29.486 29.700 0.210 0.000 0.750 114 E HN 0.626 nan 8.360 nan 0.000 0.452 115 F N 0.932 121.141 119.950 0.432 0.000 2.065 115 F HA -0.157 4.370 4.527 0.000 0.000 0.298 115 F C 1.416 177.288 175.800 0.120 0.000 1.112 115 F CA 2.134 60.285 58.000 0.251 0.000 1.212 115 F CB -0.048 38.968 39.000 0.027 0.000 0.975 115 F HN 0.115 nan 8.300 nan 0.000 0.476 116 G N 0.242 109.080 108.800 0.063 0.000 2.245 116 G HA2 -0.064 3.896 3.960 0.000 0.000 0.130 116 G HA3 -0.064 3.896 3.960 0.000 0.000 0.130 116 G C 0.126 175.006 174.900 -0.034 0.000 1.040 116 G CA 0.122 45.167 45.100 -0.092 0.000 0.713 116 G HN 0.676 nan 8.290 nan 0.000 0.488 117 T N -0.705 113.928 114.554 0.132 0.000 2.718 117 T HA 0.771 5.121 4.350 0.000 0.000 0.267 117 T C 0.114 174.754 174.700 -0.101 0.000 0.957 117 T CA -0.615 61.495 62.100 0.018 0.000 1.025 117 T CB 1.044 69.964 68.868 0.086 0.000 1.355 117 T HN 0.372 nan 8.240 nan 0.000 0.572 118 I N 2.247 122.663 120.570 -0.256 0.000 2.353 118 I HA 0.394 4.564 4.170 0.000 0.000 0.293 118 I C -0.049 175.900 176.117 -0.281 0.000 0.992 118 I CA -0.597 60.446 61.300 -0.429 0.000 1.268 118 I CB 1.548 38.980 38.000 -0.947 0.000 1.387 118 I HN 0.531 nan 8.210 nan 0.000 0.478 119 M N 5.812 125.303 119.600 -0.183 0.000 2.188 119 M HA 0.292 4.772 4.480 0.000 0.000 0.357 119 M C -0.595 175.685 176.300 -0.033 0.000 1.204 119 M CA 0.504 55.770 55.300 -0.056 0.000 1.095 119 M CB 0.963 33.573 32.600 0.016 0.000 1.604 119 M HN 0.422 nan 8.290 nan 0.000 0.464 120 S N 6.101 121.821 115.700 0.034 0.000 2.429 120 S HA 0.595 5.065 4.470 0.000 0.000 0.302 120 S C -0.423 174.219 174.600 0.069 0.000 1.115 120 S CA -0.633 57.629 58.200 0.103 0.000 1.095 120 S CB 0.194 63.471 63.200 0.129 0.000 0.987 120 S HN 0.681 nan 8.310 nan 0.000 0.474 121 I N 2.625 123.256 120.570 0.102 0.000 2.315 121 I HA 0.244 4.414 4.170 0.000 0.000 0.291 121 I C 0.652 176.703 176.117 -0.111 0.000 1.006 121 I CA -0.308 61.040 61.300 0.080 0.000 1.265 121 I CB 1.419 39.608 38.000 0.315 0.000 1.387 121 I HN 0.461 nan 8.210 nan 0.000 0.475 122 S N 4.333 119.961 115.700 -0.121 0.000 2.565 122 S HA 0.336 4.806 4.470 0.000 0.000 0.276 122 S C 1.272 175.785 174.600 -0.146 0.000 1.326 122 S CA -0.156 57.928 58.200 -0.194 0.000 1.045 122 S CB 1.350 64.531 63.200 -0.032 0.000 0.918 122 S HN 0.735 nan 8.310 nan 0.000 0.505 123 A N 4.724 127.401 122.820 -0.239 0.000 2.070 123 A HA -0.006 4.314 4.320 0.000 0.000 0.220 123 A C 0.850 178.643 177.584 0.348 0.000 1.159 123 A CA 1.205 53.307 52.037 0.109 0.000 0.656 123 A CB -0.493 18.618 19.000 0.186 0.000 0.800 123 A HN 0.874 nan 8.150 nan 0.000 0.453 124 Y N 0.354 120.707 120.300 0.089 0.000 2.645 124 Y HA 0.325 4.875 4.550 0.000 0.000 0.307 124 Y C 1.225 177.113 175.900 -0.020 0.000 1.151 124 Y CA -1.101 57.007 58.100 0.013 0.000 1.291 124 Y CB -1.052 37.439 38.460 0.053 0.000 1.135 124 Y HN 0.208 nan 8.280 nan 0.000 0.523 125 S N -0.182 115.579 115.700 0.103 0.000 2.572 125 S HA 0.264 4.734 4.470 0.000 0.000 0.279 125 S C 1.554 176.137 174.600 -0.028 0.000 1.341 125 S CA 0.277 58.473 58.200 -0.006 0.000 1.043 125 S CB 0.890 64.031 63.200 -0.099 0.000 0.887 125 S HN 0.624 nan 8.310 nan 0.000 0.516 126 G N 2.325 111.099 108.800 -0.043 0.000 2.985 126 G HA2 0.472 4.432 3.960 0.000 0.000 0.209 126 G HA3 0.472 4.432 3.960 0.000 0.000 0.209 126 G C 0.247 175.012 174.900 -0.226 0.000 1.165 126 G CA 0.358 45.370 45.100 -0.147 0.000 0.776 126 G HN 0.984 nan 8.290 nan 0.000 0.541 127 A N 0.243 122.954 122.820 -0.181 0.000 2.337 127 A HA 0.739 5.059 4.320 0.000 0.000 0.331 127 A C 0.464 177.952 177.584 -0.161 0.000 1.137 127 A CA -0.080 51.862 52.037 -0.158 0.000 0.807 127 A CB 0.849 19.769 19.000 -0.133 0.000 1.250 127 A HN 0.371 nan 8.150 nan 0.000 0.468 128 T N -1.480 112.999 114.554 -0.125 0.000 2.882 128 T HA 0.423 4.773 4.350 0.000 0.000 0.287 128 T C 0.681 175.330 174.700 -0.085 0.000 1.014 128 T CA -0.140 61.882 62.100 -0.130 0.000 1.049 128 T CB 0.068 68.911 68.868 -0.043 0.000 1.001 128 T HN 0.329 nan 8.240 nan 0.000 0.525 129 F N 0.841 120.797 119.950 0.010 0.000 2.147 129 F HA -0.051 4.476 4.527 0.000 0.000 0.301 129 F C 2.415 178.218 175.800 0.004 0.000 1.084 129 F CA 1.640 59.646 58.000 0.011 0.000 1.268 129 F CB -0.928 38.067 39.000 -0.009 0.000 1.009 129 F HN 0.623 nan 8.300 nan 0.000 0.486 130 E N 0.145 120.450 120.200 0.174 0.000 2.051 130 E HA -0.172 4.178 4.350 0.000 0.000 0.192 130 E C 2.134 178.769 176.600 0.057 0.000 0.991 130 E CA 1.546 58.003 56.400 0.094 0.000 0.799 130 E CB -0.386 29.352 29.700 0.062 0.000 0.748 130 E HN 0.435 nan 8.360 nan 0.000 0.449 131 E N 0.037 120.256 120.200 0.032 0.000 2.110 131 E HA -0.139 4.211 4.350 0.000 0.000 0.193 131 E C 2.117 178.726 176.600 0.016 0.000 0.988 131 E CA 0.875 57.281 56.400 0.009 0.000 0.804 131 E CB -0.135 29.553 29.700 -0.019 0.000 0.745 131 E HN 0.278 nan 8.360 nan 0.000 0.458 132 I N 0.535 121.123 120.570 0.030 0.000 2.202 132 I HA -0.243 3.927 4.170 0.000 0.000 0.242 132 I C 2.644 178.796 176.117 0.059 0.000 1.091 132 I CA 0.686 62.012 61.300 0.043 0.000 1.368 132 I CB -0.296 37.742 38.000 0.063 0.000 1.058 132 I HN 0.052 nan 8.210 nan 0.000 0.410 133 S N 0.272 116.021 115.700 0.081 0.000 2.370 133 S HA -0.258 4.212 4.470 0.000 0.000 0.226 133 S C 2.059 176.678 174.600 0.031 0.000 1.033 133 S CA 1.657 59.896 58.200 0.065 0.000 1.011 133 S CB -0.275 62.969 63.200 0.073 0.000 0.852 133 S HN 0.393 nan 8.310 nan 0.000 0.457 134 E N 0.099 120.311 120.200 0.020 0.000 2.023 134 E HA -0.129 4.221 4.350 0.000 0.000 0.196 134 E C 2.199 178.787 176.600 -0.021 0.000 1.003 134 E CA 1.240 57.639 56.400 -0.001 0.000 0.809 134 E CB -0.774 28.924 29.700 -0.003 0.000 0.755 134 E HN 0.601 nan 8.360 nan 0.000 0.449 135 G N 1.304 110.092 108.800 -0.020 0.000 2.475 135 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 135 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 135 G C 1.656 176.531 174.900 -0.041 0.000 1.125 135 G CA 0.675 45.749 45.100 -0.044 0.000 0.755 135 G HN 0.224 nan 8.290 nan 0.000 0.565 136 L N -0.380 120.840 121.223 -0.004 0.000 2.217 136 L HA 0.028 4.368 4.340 0.000 0.000 0.211 136 L C 1.445 178.312 176.870 -0.005 0.000 1.107 136 L CA 0.458 55.303 54.840 0.008 0.000 0.783 136 L CB -0.315 41.766 42.059 0.037 0.000 0.919 136 L HN 0.279 nan 8.230 nan 0.000 0.442 137 N N 0.714 119.404 118.700 -0.015 0.000 2.716 137 N HA -0.224 4.516 4.740 0.000 0.000 0.250 137 N C 0.747 176.255 175.510 -0.003 0.000 1.033 137 N CA 0.988 54.026 53.050 -0.020 0.000 0.727 137 N CB -1.108 37.352 38.487 -0.046 0.000 0.950 137 N HN 0.572 nan 8.380 nan 0.000 0.541 138 G N -2.738 106.069 108.800 0.012 0.000 2.157 138 G HA2 -0.143 3.817 3.960 0.000 0.000 0.248 138 G HA3 -0.143 3.817 3.960 0.000 0.000 0.248 138 G C 0.576 175.497 174.900 0.035 0.000 0.979 138 G CA 0.623 45.737 45.100 0.023 0.000 0.650 138 G HN 1.100 nan 8.290 nan 0.000 0.529 139 G N 0.589 109.409 108.800 0.032 0.000 2.527 139 G HA2 0.592 4.552 3.960 0.000 0.000 0.248 139 G HA3 0.592 4.552 3.960 0.000 0.000 0.248 139 G C -1.341 173.588 174.900 0.048 0.000 1.231 139 G CA -0.390 44.731 45.100 0.036 0.000 0.838 139 G HN 0.265 nan 8.290 nan 0.000 0.570 140 P HA 0.124 nan 4.420 nan 0.000 0.266 140 P C -0.391 176.880 177.300 -0.049 0.000 1.195 140 P CA 0.276 63.397 63.100 0.035 0.000 0.768 140 P CB 0.694 32.314 31.700 -0.133 0.000 0.838 141 R N 1.563 122.090 120.500 0.045 0.000 2.668 141 R HA 0.590 4.930 4.340 0.000 0.000 0.272 141 R C -1.682 174.810 176.300 0.320 0.000 1.019 141 R CA -0.812 55.339 56.100 0.085 0.000 0.894 141 R CB 1.069 31.464 30.300 0.158 0.000 1.228 141 R HN 0.281 nan 8.270 nan 0.000 0.460 142 W N 1.987 123.368 121.300 0.136 0.000 2.781 142 W HA 0.504 5.164 4.660 0.000 0.000 0.345 142 W C -0.974 175.678 176.519 0.221 0.000 1.085 142 W CA -1.629 55.822 57.345 0.177 0.000 1.198 142 W CB 1.461 31.006 29.460 0.141 0.000 1.423 142 W HN 0.506 nan 8.180 nan 0.000 0.532 143 F N 3.413 123.544 119.950 0.302 0.000 2.444 143 F HA 0.318 4.845 4.527 0.000 0.000 0.342 143 F C 0.188 176.049 175.800 0.102 0.000 1.121 143 F CA -0.659 57.465 58.000 0.205 0.000 0.997 143 F CB 1.199 40.336 39.000 0.228 0.000 1.130 143 F HN 0.143 nan 8.300 nan 0.000 0.454 144 Q N 7.901 127.260 119.800 -0.735 0.000 2.322 144 Q HA 0.301 4.641 4.340 0.000 0.000 0.256 144 Q C -1.230 174.105 176.000 -1.108 0.000 0.960 144 Q CA -0.425 54.925 55.803 -0.755 0.000 0.934 144 Q CB 1.304 29.669 28.738 -0.622 0.000 1.200 144 Q HN 0.937 nan 8.270 nan 0.000 0.435 145 I N 4.494 124.681 120.570 -0.638 0.000 2.353 145 I HA 0.245 4.415 4.170 0.000 0.000 0.293 145 I C -1.406 174.519 176.117 -0.321 0.000 0.992 145 I CA -0.724 60.396 61.300 -0.299 0.000 1.268 145 I CB 0.633 38.700 38.000 0.112 0.000 1.387 145 I HN 0.538 nan 8.210 nan 0.000 0.478 146 Y N 7.509 127.776 120.300 -0.055 0.000 2.335 146 Y HA 0.415 4.965 4.550 0.000 0.000 0.339 146 Y C 0.149 176.104 175.900 0.092 0.000 0.987 146 Y CA -0.657 57.444 58.100 0.001 0.000 1.140 146 Y CB 1.406 39.836 38.460 -0.050 0.000 1.173 146 Y HN 0.444 nan 8.280 nan 0.000 0.486 147 M N 3.350 123.037 119.600 0.144 0.000 2.228 147 M HA 0.364 4.844 4.480 0.000 0.000 0.351 147 M C 0.452 176.553 176.300 -0.331 0.000 1.233 147 M CA -0.272 55.012 55.300 -0.027 0.000 1.129 147 M CB 0.621 33.207 32.600 -0.023 0.000 1.604 147 M HN 0.769 nan 8.290 nan 0.000 0.457 148 A N 3.315 125.794 122.820 -0.568 0.000 2.386 148 A HA 0.185 4.505 4.320 0.000 0.000 0.248 148 A C 0.804 178.189 177.584 -0.330 0.000 1.082 148 A CA -0.327 51.202 52.037 -0.847 0.000 0.789 148 A CB 0.359 19.045 19.000 -0.522 0.000 1.025 148 A HN 0.963 nan 8.150 nan 0.000 0.490 149 K N 0.395 120.652 120.400 -0.238 0.000 2.362 149 K HA -0.067 4.253 4.320 0.000 0.000 0.200 149 K C -0.445 176.115 176.600 -0.067 0.000 1.046 149 K CA 1.127 57.351 56.287 -0.104 0.000 0.952 149 K CB -0.041 32.427 32.500 -0.053 0.000 0.753 149 K HN 0.826 nan 8.250 nan 0.000 0.466 150 D N 0.749 121.109 120.400 -0.067 0.000 2.392 150 D HA 0.061 4.701 4.640 0.000 0.000 0.228 150 D C -0.286 175.995 176.300 -0.032 0.000 1.074 150 D CA -0.348 53.635 54.000 -0.029 0.000 0.838 150 D CB 1.662 42.464 40.800 0.004 0.000 1.067 150 D HN -0.193 nan 8.370 nan 0.000 0.511 151 D N 1.435 121.814 120.400 -0.035 0.000 2.149 151 D HA -0.251 4.389 4.640 0.000 0.000 0.194 151 D C 1.740 178.002 176.300 -0.063 0.000 1.001 151 D CA 1.630 55.600 54.000 -0.050 0.000 0.849 151 D CB 0.173 40.947 40.800 -0.044 0.000 0.939 151 D HN 0.439 nan 8.370 nan 0.000 0.449 152 Q N 0.263 120.040 119.800 -0.038 0.000 2.137 152 Q HA -0.037 4.303 4.340 0.000 0.000 0.198 152 Q C 1.869 177.864 176.000 -0.009 0.000 0.960 152 Q CA 1.198 56.981 55.803 -0.034 0.000 0.847 152 Q CB -0.074 28.659 28.738 -0.009 0.000 0.915 152 Q HN 0.322 nan 8.270 nan 0.000 0.448 153 Q N -0.217 119.595 119.800 0.021 0.000 2.170 153 Q HA -0.127 4.213 4.340 0.000 0.000 0.203 153 Q C 1.692 177.741 176.000 0.082 0.000 0.976 153 Q CA 1.431 57.278 55.803 0.073 0.000 0.858 153 Q CB -0.136 28.674 28.738 0.120 0.000 0.907 153 Q HN 0.592 nan 8.270 nan 0.000 0.433 154 N N 0.414 119.130 118.700 0.028 0.000 2.106 154 N HA -0.114 4.627 4.740 0.000 0.000 0.188 154 N C 1.768 177.268 175.510 -0.017 0.000 1.029 154 N CA 0.618 53.685 53.050 0.027 0.000 0.848 154 N CB 0.010 38.486 38.487 -0.017 0.000 1.007 154 N HN 0.125 nan 8.380 nan 0.000 0.423 155 R N 0.816 121.230 120.500 -0.143 0.000 2.091 155 R HA -0.125 4.215 4.340 0.000 0.000 0.238 155 R C 1.198 177.510 176.300 0.021 0.000 1.136 155 R CA 1.336 57.255 56.100 -0.302 0.000 0.959 155 R CB -0.254 29.783 30.300 -0.438 0.000 0.856 155 R HN 0.341 nan 8.270 nan 0.000 0.437 156 D N 0.583 121.005 120.400 0.036 0.000 2.097 156 D HA -0.122 4.518 4.640 0.000 0.000 0.197 156 D C 1.988 178.332 176.300 0.073 0.000 0.984 156 D CA 0.856 54.896 54.000 0.068 0.000 0.826 156 D CB -0.146 40.694 40.800 0.066 0.000 0.973 156 D HN 0.080 nan 8.370 nan 0.000 0.460 157 I N 1.018 121.649 120.570 0.101 0.000 2.118 157 I HA -0.249 3.921 4.170 0.000 0.000 0.241 157 I C 2.563 178.675 176.117 -0.008 0.000 1.070 157 I CA 1.001 62.370 61.300 0.114 0.000 1.327 157 I CB -0.951 37.192 38.000 0.239 0.000 1.034 157 I HN 0.061 nan 8.210 nan 0.000 0.405 158 L N 0.071 121.329 121.223 0.059 0.000 2.141 158 L HA -0.213 4.127 4.340 0.000 0.000 0.209 158 L C 2.158 179.022 176.870 -0.010 0.000 1.094 158 L CA 1.143 56.018 54.840 0.058 0.000 0.763 158 L CB -0.599 41.586 42.059 0.210 0.000 0.908 158 L HN 0.224 nan 8.230 nan 0.000 0.437 159 D N -0.179 120.243 120.400 0.037 0.000 2.149 159 D HA -0.144 4.496 4.640 0.000 0.000 0.201 159 D C 2.106 178.327 176.300 -0.132 0.000 0.972 159 D CA 0.862 54.849 54.000 -0.021 0.000 0.835 159 D CB 0.006 40.834 40.800 0.046 0.000 0.966 159 D HN 0.353 nan 8.370 nan 0.000 0.476 160 E N 0.729 120.833 120.200 -0.160 0.000 2.058 160 E HA -0.157 4.193 4.350 0.000 0.000 0.194 160 E C 2.076 178.236 176.600 -0.732 0.000 0.997 160 E CA 1.008 57.221 56.400 -0.311 0.000 0.801 160 E CB -0.006 29.624 29.700 -0.116 0.000 0.746 160 E HN 0.167 nan 8.360 nan 0.000 0.450 161 A N 1.632 123.995 122.820 -0.761 0.000 1.877 161 A HA -0.230 4.090 4.320 0.000 0.000 0.216 161 A C 2.066 179.383 177.584 -0.446 0.000 1.186 161 A CA 1.757 53.270 52.037 -0.874 0.000 0.620 161 A CB -0.384 18.125 19.000 -0.820 0.000 0.822 161 A HN 0.079 nan 8.150 nan 0.000 0.443 162 K N 0.033 120.276 120.400 -0.262 0.000 2.097 162 K HA -0.127 4.194 4.320 0.000 0.000 0.205 162 K C 2.252 178.769 176.600 -0.139 0.000 1.050 162 K CA 1.672 57.879 56.287 -0.134 0.000 0.938 162 K CB -0.173 32.272 32.500 -0.091 0.000 0.718 162 K HN 0.553 nan 8.250 nan 0.000 0.442 163 S N 0.005 115.592 115.700 -0.188 0.000 2.436 163 S HA -0.140 4.330 4.470 0.000 0.000 0.228 163 S C 1.621 176.122 174.600 -0.166 0.000 1.014 163 S CA 1.439 59.549 58.200 -0.150 0.000 0.950 163 S CB -0.139 62.978 63.200 -0.138 0.000 0.784 163 S HN 0.458 nan 8.310 nan 0.000 0.504 164 D N 0.647 120.878 120.400 -0.282 0.000 2.269 164 D HA 0.143 4.783 4.640 0.000 0.000 0.208 164 D C 1.279 177.514 176.300 -0.108 0.000 0.963 164 D CA 1.321 55.171 54.000 -0.249 0.000 0.864 164 D CB -0.324 40.163 40.800 -0.523 0.000 0.936 164 D HN 0.625 nan 8.370 nan 0.000 0.505 165 G N -1.170 107.581 108.800 -0.082 0.000 2.174 165 G HA2 0.023 3.983 3.960 0.000 0.000 0.140 165 G HA3 0.023 3.983 3.960 0.000 0.000 0.140 165 G C 0.217 175.170 174.900 0.087 0.000 1.031 165 G CA -0.084 45.023 45.100 0.012 0.000 0.728 165 G HN 0.537 nan 8.290 nan 0.000 0.496 166 A N 0.739 123.606 122.820 0.079 0.000 2.488 166 A HA 0.626 4.946 4.320 0.000 0.000 0.249 166 A C 1.404 179.120 177.584 0.219 0.000 1.083 166 A CA 1.382 53.541 52.037 0.204 0.000 0.768 166 A CB 0.260 19.380 19.000 0.201 0.000 1.017 166 A HN 1.333 nan 8.150 nan 0.000 0.496 167 T N -1.044 113.732 114.554 0.370 0.000 3.085 167 T HA 0.593 4.943 4.350 0.000 0.000 0.264 167 T C 0.216 175.051 174.700 0.224 0.000 1.019 167 T CA 0.473 62.774 62.100 0.335 0.000 0.910 167 T CB -0.136 69.036 68.868 0.506 0.000 1.059 167 T HN 1.764 nan 8.240 nan 0.000 0.542 168 A N 1.048 123.944 122.820 0.126 0.000 2.608 168 A HA 0.677 4.997 4.320 0.000 0.000 0.292 168 A C -1.755 175.845 177.584 0.027 0.000 1.066 168 A CA -0.922 51.021 52.037 -0.157 0.000 0.676 168 A CB 1.020 19.503 19.000 -0.860 0.000 1.277 168 A HN 0.224 nan 8.150 nan 0.000 0.413 169 I N 1.319 121.918 120.570 0.048 0.000 2.441 169 I HA 0.442 4.612 4.170 0.000 0.000 0.295 169 I C -0.677 175.506 176.117 0.110 0.000 0.994 169 I CA -0.408 60.975 61.300 0.138 0.000 1.144 169 I CB 1.356 39.447 38.000 0.151 0.000 1.314 169 I HN 0.521 nan 8.210 nan 0.000 0.445 170 I N 6.401 126.995 120.570 0.040 0.000 2.354 170 I HA 0.214 4.384 4.170 0.000 0.000 0.286 170 I C -0.361 175.656 176.117 -0.166 0.000 1.007 170 I CA -0.710 60.555 61.300 -0.060 0.000 1.167 170 I CB 1.613 39.450 38.000 -0.270 0.000 1.320 170 I HN 0.281 nan 8.210 nan 0.000 0.458 171 L N 7.175 128.343 121.223 -0.092 0.000 2.268 171 L HA 0.370 4.710 4.340 0.000 0.000 0.289 171 L C 0.079 176.845 176.870 -0.173 0.000 1.064 171 L CA 0.477 55.246 54.840 -0.118 0.000 0.824 171 L CB 0.678 42.715 42.059 -0.036 0.000 1.202 171 L HN 0.487 nan 8.230 nan 0.000 0.433 172 T N 5.430 119.811 114.554 -0.287 0.000 2.723 172 T HA 0.459 4.809 4.350 0.000 0.000 0.297 172 T C 0.853 175.510 174.700 -0.072 0.000 0.925 172 T CA 0.273 62.224 62.100 -0.248 0.000 1.030 172 T CB 1.021 69.630 68.868 -0.431 0.000 0.905 172 T HN 0.734 nan 8.240 nan 0.000 0.502 173 A N 2.693 125.494 122.820 -0.032 0.000 2.508 173 A HA 0.222 4.542 4.320 0.000 0.000 0.257 173 A C 1.446 179.024 177.584 -0.010 0.000 1.226 173 A CA -0.405 51.627 52.037 -0.007 0.000 0.947 173 A CB 0.117 19.112 19.000 -0.009 0.000 1.079 173 A HN 0.737 nan 8.150 nan 0.000 0.531 174 D N -0.985 119.418 120.400 0.004 0.000 2.328 174 D HA 0.109 4.749 4.640 0.000 0.000 0.221 174 D C 0.478 176.706 176.300 -0.120 0.000 1.072 174 D CA 0.655 54.645 54.000 -0.016 0.000 0.850 174 D CB -0.054 40.771 40.800 0.042 0.000 0.922 174 D HN 0.062 nan 8.370 nan 0.000 0.516 175 S N -0.668 114.929 115.700 -0.172 0.000 2.855 175 S HA 0.032 4.502 4.470 0.000 0.000 0.249 175 S C 1.542 175.796 174.600 -0.576 0.000 1.033 175 S CA 0.094 57.986 58.200 -0.514 0.000 1.038 175 S CB 0.444 63.262 63.200 -0.636 0.000 0.960 175 S HN 0.472 nan 8.310 nan 0.000 0.548 176 T N -0.646 113.751 114.554 -0.260 0.000 2.802 176 T HA -0.037 4.313 4.350 0.000 0.000 0.269 176 T C 0.710 175.306 174.700 -0.173 0.000 1.062 176 T CA 0.971 62.974 62.100 -0.161 0.000 1.133 176 T CB -0.084 68.735 68.868 -0.082 0.000 0.852 176 T HN 0.221 nan 8.240 nan 0.000 0.485 177 V N 0.808 120.580 119.914 -0.236 0.000 3.049 177 V HA 0.590 4.710 4.120 0.000 0.000 0.309 177 V C -0.420 175.555 176.094 -0.199 0.000 1.148 177 V CA -0.771 61.449 62.300 -0.135 0.000 0.990 177 V CB 2.454 34.246 31.823 -0.051 0.000 1.039 177 V HN 0.651 nan 8.190 nan 0.000 0.430 178 S N 3.385 119.095 115.700 0.017 0.000 2.584 178 S HA 0.662 5.132 4.470 0.000 0.000 0.273 178 S C 0.400 175.023 174.600 0.038 0.000 1.311 178 S CA 0.124 58.389 58.200 0.108 0.000 1.034 178 S CB 1.354 64.817 63.200 0.439 0.000 0.939 178 S HN 1.496 nan 8.310 nan 0.000 0.513 179 G N 1.713 110.523 108.800 0.016 0.000 2.664 179 G HA2 0.158 4.118 3.960 0.000 0.000 0.242 179 G HA3 0.158 4.118 3.960 0.000 0.000 0.242 179 G C 0.302 175.221 174.900 0.031 0.000 1.225 179 G CA -0.778 44.333 45.100 0.019 0.000 0.849 179 G HN 0.943 nan 8.290 nan 0.000 0.581 180 N N 0.636 119.347 118.700 0.018 0.000 3.050 180 N HA 0.006 4.746 4.740 0.000 0.000 0.289 180 N C -0.145 175.347 175.510 -0.031 0.000 1.209 180 N CA -0.134 52.910 53.050 -0.010 0.000 1.154 180 N CB 0.263 38.727 38.487 -0.037 0.000 1.444 180 N HN 0.399 nan 8.380 nan 0.000 0.529 181 R N 1.096 121.592 120.500 -0.007 0.000 2.612 181 R HA 0.068 4.408 4.340 0.000 0.000 0.273 181 R C -0.051 176.238 176.300 -0.018 0.000 1.376 181 R CA -0.434 55.654 56.100 -0.020 0.000 1.171 181 R CB 0.210 30.499 30.300 -0.019 0.000 1.151 181 R HN 0.262 nan 8.270 nan 0.000 0.560 182 D N 2.010 122.389 120.400 -0.035 0.000 2.149 182 D HA -0.206 4.434 4.640 0.000 0.000 0.194 182 D C 1.611 177.912 176.300 0.002 0.000 1.001 182 D CA 1.500 55.487 54.000 -0.022 0.000 0.849 182 D CB 0.154 40.931 40.800 -0.038 0.000 0.939 182 D HN 0.378 nan 8.370 nan 0.000 0.449 183 R N 0.347 120.844 120.500 -0.005 0.000 2.091 183 R HA -0.124 4.216 4.340 0.000 0.000 0.238 183 R C 1.574 177.890 176.300 0.027 0.000 1.136 183 R CA 1.323 57.427 56.100 0.007 0.000 0.959 183 R CB -0.252 30.031 30.300 -0.029 0.000 0.856 183 R HN 0.247 nan 8.270 nan 0.000 0.437 184 D N 0.092 120.504 120.400 0.019 0.000 2.149 184 D HA -0.076 4.564 4.640 0.000 0.000 0.201 184 D C 2.041 178.397 176.300 0.094 0.000 0.972 184 D CA 0.732 54.775 54.000 0.073 0.000 0.835 184 D CB -0.157 40.690 40.800 0.078 0.000 0.966 184 D HN -0.032 nan 8.370 nan 0.000 0.476 185 V N 1.352 121.302 119.914 0.059 0.000 2.255 185 V HA -0.268 3.853 4.120 0.000 0.000 0.247 185 V C 2.269 178.395 176.094 0.053 0.000 1.051 185 V CA 1.735 64.064 62.300 0.049 0.000 1.018 185 V CB -0.369 31.471 31.823 0.029 0.000 0.641 185 V HN 0.204 nan 8.190 nan 0.000 0.445 186 K N 0.199 120.632 120.400 0.055 0.000 2.148 186 K HA -0.115 4.205 4.320 0.000 0.000 0.204 186 K C 1.651 178.305 176.600 0.090 0.000 1.050 186 K CA 1.717 58.042 56.287 0.063 0.000 0.942 186 K CB -0.312 32.225 32.500 0.063 0.000 0.724 186 K HN 0.595 nan 8.250 nan 0.000 0.446 187 N N 0.851 119.623 118.700 0.119 0.000 2.412 187 N HA 0.003 4.743 4.740 0.000 0.000 0.184 187 N C -0.667 174.923 175.510 0.134 0.000 1.101 187 N CA -0.033 53.114 53.050 0.162 0.000 0.881 187 N CB 0.198 38.816 38.487 0.218 0.000 0.969 187 N HN 0.012 nan 8.380 nan 0.000 0.459 188 K N 0.778 121.238 120.400 0.100 0.000 3.156 188 K HA -0.236 4.084 4.320 0.000 0.000 0.266 188 K C -0.654 175.978 176.600 0.053 0.000 0.966 188 K CA 0.226 56.550 56.287 0.062 0.000 0.719 188 K CB -2.027 30.489 32.500 0.026 0.000 1.333 188 K HN 0.301 nan 8.250 nan 0.000 0.468 189 F N 1.508 121.429 119.950 -0.049 0.000 2.602 189 F HA 0.114 4.641 4.527 0.000 0.000 0.385 189 F C 0.645 176.319 175.800 -0.210 0.000 1.063 189 F CA -0.188 57.739 58.000 -0.121 0.000 1.233 189 F CB 0.552 39.477 39.000 -0.125 0.000 1.067 189 F HN 0.025 nan 8.300 nan 0.000 0.564 190 V N 4.194 123.498 119.914 -1.016 0.000 2.864 190 V HA 0.448 4.569 4.120 0.000 0.000 0.314 190 V C -0.962 174.228 176.094 -1.506 0.000 1.073 190 V CA -1.390 60.328 62.300 -0.970 0.000 0.956 190 V CB 1.147 32.698 31.823 -0.454 0.000 1.023 190 V HN 0.598 nan 8.190 nan 0.000 0.435 191 Y N 3.405 123.096 120.300 -1.016 0.000 2.526 191 Y HA 0.315 4.865 4.550 0.000 0.000 0.330 191 Y C -1.241 174.192 175.900 -0.779 0.000 1.156 191 Y CA -1.136 56.395 58.100 -0.948 0.000 1.419 191 Y CB 0.765 38.816 38.460 -0.682 0.000 1.250 191 Y HN 0.515 nan 8.280 nan 0.000 0.540 192 P HA 0.009 nan 4.420 nan 0.000 0.249 192 P C -0.905 176.229 177.300 -0.277 0.000 1.229 192 P CA 0.696 63.509 63.100 -0.478 0.000 0.788 192 P CB -0.004 31.415 31.700 -0.468 0.000 1.072 193 F N -3.385 116.503 119.950 -0.103 0.000 2.773 193 F HA 0.726 5.253 4.527 0.000 0.000 0.314 193 F C 0.016 175.740 175.800 -0.126 0.000 1.160 193 F CA -1.983 55.961 58.000 -0.093 0.000 0.920 193 F CB 0.012 38.965 39.000 -0.080 0.000 1.323 193 F HN -0.186 nan 8.300 nan 0.000 0.457 194 G N 0.273 109.195 108.800 0.203 0.000 2.580 194 G HA2 0.549 4.509 3.960 0.000 0.000 0.278 194 G HA3 0.549 4.509 3.960 0.000 0.000 0.278 194 G C -1.174 173.738 174.900 0.019 0.000 1.212 194 G CA -1.011 44.107 45.100 0.030 0.000 0.939 194 G HN 0.655 nan 8.290 nan 0.000 0.513 195 M N 1.440 120.976 119.600 -0.105 0.000 1.987 195 M HA 0.220 4.700 4.480 0.000 0.000 0.298 195 M C -1.956 174.271 176.300 -0.122 0.000 0.892 195 M CA -1.413 53.810 55.300 -0.127 0.000 0.885 195 M CB 2.862 35.319 32.600 -0.238 0.000 1.469 195 M HN 0.254 nan 8.290 nan 0.000 0.389 196 P HA -0.197 nan 4.420 nan 0.000 0.217 196 P C 1.157 178.404 177.300 -0.089 0.000 1.158 196 P CA 1.779 64.822 63.100 -0.094 0.000 0.887 196 P CB 0.158 31.793 31.700 -0.108 0.000 0.792 197 I N -1.356 119.152 120.570 -0.105 0.000 2.252 197 I HA -0.142 4.028 4.170 0.000 0.000 0.245 197 I C 1.923 178.055 176.117 0.026 0.000 1.102 197 I CA 1.267 62.534 61.300 -0.055 0.000 1.385 197 I CB -0.577 37.370 38.000 -0.089 0.000 1.064 197 I HN -0.114 nan 8.210 nan 0.000 0.414 198 V N -2.563 117.322 119.914 -0.047 0.000 3.647 198 V HA 0.044 4.164 4.120 0.000 0.000 0.279 198 V C 2.007 177.870 176.094 -0.386 0.000 1.314 198 V CA 0.249 62.407 62.300 -0.237 0.000 1.125 198 V CB -0.411 31.220 31.823 -0.319 0.000 0.907 198 V HN 0.362 nan 8.190 nan 0.000 0.434 199 Q N 1.831 121.503 119.800 -0.212 0.000 2.268 199 Q HA -0.265 4.075 4.340 0.000 0.000 0.210 199 Q C 2.430 178.351 176.000 -0.132 0.000 0.988 199 Q CA 2.582 58.280 55.803 -0.175 0.000 0.883 199 Q CB -0.101 28.573 28.738 -0.106 0.000 0.911 199 Q HN 0.843 nan 8.270 nan 0.000 0.430 200 R N -0.019 120.434 120.500 -0.078 0.000 2.115 200 R HA -0.183 4.157 4.340 0.000 0.000 0.230 200 R C 1.650 177.996 176.300 0.077 0.000 1.111 200 R CA 1.794 57.904 56.100 0.017 0.000 0.976 200 R CB -0.748 29.599 30.300 0.079 0.000 0.870 200 R HN 0.590 nan 8.270 nan 0.000 0.445 201 Y N -0.841 119.484 120.300 0.041 0.000 2.478 201 Y HA 0.368 4.918 4.550 0.000 0.000 0.261 201 Y C 1.939 177.850 175.900 0.019 0.000 1.127 201 Y CA -0.519 57.605 58.100 0.039 0.000 1.288 201 Y CB -0.238 38.261 38.460 0.064 0.000 1.084 201 Y HN -0.179 nan 8.280 nan 0.000 0.530 202 L N 0.524 121.633 121.223 -0.191 0.000 2.217 202 L HA -0.001 4.339 4.340 0.000 0.000 0.211 202 L C 0.844 177.680 176.870 -0.056 0.000 1.107 202 L CA 0.898 55.654 54.840 -0.141 0.000 0.783 202 L CB -0.437 41.470 42.059 -0.254 0.000 0.919 202 L HN 0.190 nan 8.230 nan 0.000 0.442 203 R N 0.223 120.699 120.500 -0.041 0.000 3.333 203 R HA -0.151 4.189 4.340 0.000 0.000 0.256 203 R C 0.043 176.326 176.300 -0.029 0.000 1.010 203 R CA 0.352 56.444 56.100 -0.014 0.000 0.680 203 R CB -1.883 28.428 30.300 0.017 0.000 1.102 203 R HN 0.603 nan 8.270 nan 0.000 0.440 204 G N -1.650 107.118 108.800 -0.052 0.000 2.350 204 G HA2 0.141 4.101 3.960 0.000 0.000 0.304 204 G HA3 0.141 4.101 3.960 0.000 0.000 0.304 204 G C -0.801 174.049 174.900 -0.084 0.000 1.421 204 G CA -0.284 44.783 45.100 -0.056 0.000 0.934 204 G HN 0.067 nan 8.290 nan 0.000 0.632 205 T N -0.556 113.951 114.554 -0.079 0.000 2.899 205 T HA 0.532 4.882 4.350 0.000 0.000 0.295 205 T C 1.697 176.318 174.700 -0.132 0.000 1.033 205 T CA 1.105 63.147 62.100 -0.097 0.000 1.084 205 T CB 0.963 69.790 68.868 -0.069 0.000 0.979 205 T HN 1.720 nan 8.240 nan 0.000 0.532 206 A N 2.601 125.316 122.820 -0.175 0.000 2.167 206 A HA 0.165 4.485 4.320 0.000 0.000 0.214 206 A C 0.982 178.459 177.584 -0.177 0.000 1.151 206 A CA 0.320 52.216 52.037 -0.235 0.000 0.735 206 A CB -0.449 18.319 19.000 -0.387 0.000 0.802 206 A HN 0.886 nan 8.150 nan 0.000 0.467 207 E N -0.078 120.047 120.200 -0.126 0.000 2.415 207 E HA 0.301 4.651 4.350 0.000 0.000 0.260 207 E C 1.099 177.627 176.600 -0.121 0.000 1.016 207 E CA 0.576 56.907 56.400 -0.115 0.000 0.924 207 E CB -0.173 29.492 29.700 -0.059 0.000 0.961 207 E HN 0.650 nan 8.360 nan 0.000 0.459 208 G N 3.984 112.689 108.800 -0.159 0.000 2.176 208 G HA2 -0.291 3.669 3.960 0.000 0.000 0.253 208 G HA3 -0.291 3.669 3.960 0.000 0.000 0.253 208 G C 0.238 175.053 174.900 -0.141 0.000 0.979 208 G CA 0.339 45.347 45.100 -0.153 0.000 0.641 208 G HN 0.516 nan 8.290 nan 0.000 0.530 209 M N 1.345 120.869 119.600 -0.127 0.000 2.291 209 M HA 0.519 4.999 4.480 0.000 0.000 0.324 209 M C 1.109 177.354 176.300 -0.092 0.000 1.148 209 M CA -0.018 55.224 55.300 -0.095 0.000 1.104 209 M CB 1.443 33.986 32.600 -0.095 0.000 1.483 209 M HN 0.462 nan 8.290 nan 0.000 0.467 210 S N 0.907 116.566 115.700 -0.068 0.000 2.616 210 S HA 0.263 4.733 4.470 0.000 0.000 0.277 210 S C 0.501 175.119 174.600 0.029 0.000 1.234 210 S CA -0.899 57.272 58.200 -0.048 0.000 1.028 210 S CB 1.182 64.367 63.200 -0.025 0.000 0.988 210 S HN 0.738 nan 8.310 nan 0.000 0.522 211 L N 2.255 123.529 121.223 0.085 0.000 2.127 211 L HA -0.096 4.244 4.340 0.000 0.000 0.211 211 L C 1.978 178.827 176.870 -0.034 0.000 1.089 211 L CA 1.738 56.613 54.840 0.058 0.000 0.757 211 L CB -1.301 40.834 42.059 0.127 0.000 0.899 211 L HN 0.798 nan 8.230 nan 0.000 0.434 212 N N 0.004 118.744 118.700 0.067 0.000 2.149 212 N HA -0.202 4.538 4.740 0.000 0.000 0.188 212 N C 1.302 176.871 175.510 0.099 0.000 1.019 212 N CA 1.626 54.748 53.050 0.120 0.000 0.857 212 N CB -0.451 38.089 38.487 0.088 0.000 0.997 212 N HN 0.490 nan 8.380 nan 0.000 0.426 213 N N 1.250 119.975 118.700 0.041 0.000 2.250 213 N HA 0.088 4.828 4.740 0.000 0.000 0.181 213 N C 1.990 177.508 175.510 0.013 0.000 1.017 213 N CA 0.271 53.337 53.050 0.027 0.000 0.866 213 N CB -0.132 38.354 38.487 -0.002 0.000 0.985 213 N HN 0.279 nan 8.380 nan 0.000 0.429 214 I N 0.012 120.546 120.570 -0.060 0.000 2.179 214 I HA -0.299 3.871 4.170 0.000 0.000 0.242 214 I C 1.785 177.923 176.117 0.034 0.000 1.088 214 I CA 1.216 62.422 61.300 -0.156 0.000 1.357 214 I CB -0.428 37.298 38.000 -0.458 0.000 1.051 214 I HN 0.146 nan 8.210 nan 0.000 0.409 215 Y N 0.888 121.220 120.300 0.052 0.000 2.224 215 Y HA -0.193 4.357 4.550 0.000 0.000 0.289 215 Y C 2.701 178.637 175.900 0.060 0.000 1.146 215 Y CA 0.597 58.731 58.100 0.058 0.000 1.182 215 Y CB -0.499 37.969 38.460 0.014 0.000 0.983 215 Y HN 0.203 nan 8.280 nan 0.000 0.524 216 G N -0.384 108.544 108.800 0.213 0.000 2.422 216 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 216 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 216 G C 1.801 176.776 174.900 0.124 0.000 1.146 216 G CA 0.834 46.013 45.100 0.131 0.000 0.769 216 G HN 0.453 nan 8.290 nan 0.000 0.547 217 A N 0.433 123.347 122.820 0.155 0.000 1.898 217 A HA 0.234 4.554 4.320 0.000 0.000 0.216 217 A C 2.014 179.748 177.584 0.251 0.000 1.181 217 A CA 1.237 53.399 52.037 0.207 0.000 0.620 217 A CB -0.428 18.707 19.000 0.225 0.000 0.819 217 A HN 0.323 nan 8.150 nan 0.000 0.442 218 S N -0.655 115.229 115.700 0.307 0.000 2.612 218 S HA 0.242 4.712 4.470 0.000 0.000 0.253 218 S C 0.374 174.986 174.600 0.021 0.000 1.346 218 S CA -0.324 57.956 58.200 0.133 0.000 0.976 218 S CB 0.341 63.725 63.200 0.306 0.000 0.949 218 S HN 0.495 nan 8.310 nan 0.000 0.584 219 K N 0.636 121.014 120.400 -0.037 0.000 2.312 219 K HA 0.142 4.463 4.320 0.000 0.000 0.287 219 K C 0.494 177.091 176.600 -0.006 0.000 1.062 219 K CA -0.104 56.163 56.287 -0.032 0.000 0.934 219 K CB 0.535 33.002 32.500 -0.055 0.000 1.027 219 K HN 0.351 nan 8.250 nan 0.000 0.478 220 Q N 2.589 122.385 119.800 -0.006 0.000 2.089 220 Q HA -0.001 4.339 4.340 0.000 0.000 0.195 220 Q C 0.405 176.395 176.000 -0.016 0.000 0.963 220 Q CA 1.364 57.160 55.803 -0.012 0.000 0.834 220 Q CB 0.132 28.867 28.738 -0.005 0.000 0.906 220 Q HN 0.482 nan 8.270 nan 0.000 0.452 221 K N 1.285 121.676 120.400 -0.014 0.000 3.277 221 K HA 0.136 4.456 4.320 0.000 0.000 0.280 221 K C -0.698 175.892 176.600 -0.016 0.000 1.182 221 K CA -0.151 56.127 56.287 -0.015 0.000 1.219 221 K CB -0.539 31.953 32.500 -0.013 0.000 1.373 221 K HN 0.158 nan 8.250 nan 0.000 0.392 222 I N 1.626 122.187 120.570 -0.016 0.000 2.815 222 I HA -0.107 4.063 4.170 0.000 0.000 0.291 222 I C 0.601 176.710 176.117 -0.013 0.000 1.209 222 I CA 0.349 61.641 61.300 -0.014 0.000 1.431 222 I CB 0.545 38.539 38.000 -0.011 0.000 1.351 222 I HN 0.335 nan 8.210 nan 0.000 0.585 223 S N 4.813 120.506 115.700 -0.012 0.000 2.638 223 S HA 0.476 4.946 4.470 0.000 0.000 0.274 223 S C -2.339 172.255 174.600 -0.009 0.000 1.157 223 S CA -1.257 56.936 58.200 -0.011 0.000 0.826 223 S CB 1.917 65.110 63.200 -0.011 0.000 1.139 223 S HN 0.306 nan 8.310 nan 0.000 0.474 224 P HA -0.042 nan 4.420 nan 0.000 0.220 224 P C 1.227 178.524 177.300 -0.005 0.000 1.144 224 P CA 1.037 64.133 63.100 -0.006 0.000 0.800 224 P CB 0.005 31.701 31.700 -0.007 0.000 0.772 225 R N -0.408 120.088 120.500 -0.006 0.000 2.096 225 R HA -0.115 4.225 4.340 0.000 0.000 0.235 225 R C 1.763 178.061 176.300 -0.004 0.000 1.127 225 R CA 1.377 57.474 56.100 -0.005 0.000 0.968 225 R CB -0.736 29.560 30.300 -0.006 0.000 0.861 225 R HN 0.280 nan 8.270 nan 0.000 0.440 226 D N 0.624 121.021 120.400 -0.005 0.000 2.178 226 D HA -0.131 4.509 4.640 0.000 0.000 0.201 226 D C 1.887 178.188 176.300 0.002 0.000 0.980 226 D CA 1.085 55.082 54.000 -0.004 0.000 0.842 226 D CB -0.017 40.779 40.800 -0.007 0.000 0.948 226 D HN 0.276 nan 8.370 nan 0.000 0.472 227 I N 1.621 122.191 120.570 0.000 0.000 2.193 227 I HA -0.238 3.932 4.170 0.000 0.000 0.240 227 I C 2.640 178.759 176.117 0.003 0.000 1.084 227 I CA 1.037 62.338 61.300 0.001 0.000 1.365 227 I CB -0.320 37.678 38.000 -0.003 0.000 1.064 227 I HN 0.026 nan 8.210 nan 0.000 0.410 228 E N 1.328 121.529 120.200 0.001 0.000 2.106 228 E HA -0.249 4.101 4.350 0.000 0.000 0.192 228 E C 1.749 178.357 176.600 0.014 0.000 0.984 228 E CA 1.273 57.675 56.400 0.003 0.000 0.806 228 E CB -0.421 29.279 29.700 0.000 0.000 0.750 228 E HN 0.559 nan 8.360 nan 0.000 0.458 229 E N 0.639 120.848 120.200 0.015 0.000 2.208 229 E HA -0.051 4.299 4.350 0.000 0.000 0.193 229 E C 2.091 178.719 176.600 0.046 0.000 0.988 229 E CA 0.666 57.080 56.400 0.024 0.000 0.828 229 E CB -0.007 29.696 29.700 0.005 0.000 0.763 229 E HN 0.358 nan 8.360 nan 0.000 0.478 230 I N 0.824 121.418 120.570 0.041 0.000 2.333 230 I HA -0.188 3.982 4.170 0.000 0.000 0.246 230 I C 2.473 178.634 176.117 0.075 0.000 1.106 230 I CA 0.639 61.979 61.300 0.067 0.000 1.411 230 I CB -0.158 37.874 38.000 0.053 0.000 1.082 230 I HN 0.073 nan 8.210 nan 0.000 0.420 231 A N 0.883 123.726 122.820 0.038 0.000 1.877 231 A HA -0.200 4.120 4.320 0.000 0.000 0.216 231 A C 2.533 180.133 177.584 0.026 0.000 1.186 231 A CA 1.979 54.027 52.037 0.018 0.000 0.620 231 A CB -0.926 18.071 19.000 -0.006 0.000 0.822 231 A HN 0.416 nan 8.150 nan 0.000 0.443 232 A N -0.820 122.023 122.820 0.039 0.000 1.851 232 A HA -0.219 4.101 4.320 0.000 0.000 0.216 232 A C 2.079 179.699 177.584 0.060 0.000 1.195 232 A CA 2.276 54.337 52.037 0.041 0.000 0.622 232 A CB -1.113 17.913 19.000 0.044 0.000 0.831 232 A HN 0.777 nan 8.150 nan 0.000 0.444 233 H N -0.349 118.720 119.070 -0.001 0.000 2.290 233 H HA -0.080 4.476 4.556 0.000 0.000 0.298 233 H C 2.432 177.760 175.328 -0.001 0.000 1.087 233 H CA 2.129 58.177 56.048 0.001 0.000 1.291 233 H CB -0.216 29.550 29.762 0.007 0.000 1.369 233 H HN 0.389 nan 8.280 nan 0.000 0.492 234 S N -1.240 114.487 115.700 0.046 0.000 2.353 234 S HA -0.077 4.393 4.470 0.000 0.000 0.222 234 S C 1.720 176.285 174.600 -0.058 0.000 1.035 234 S CA 1.556 59.751 58.200 -0.010 0.000 1.025 234 S CB -0.870 62.361 63.200 0.053 0.000 0.902 234 S HN 0.943 nan 8.310 nan 0.000 0.440 235 G N 0.280 109.058 108.800 -0.037 0.000 2.155 235 G HA2 -0.242 3.718 3.960 0.000 0.000 0.257 235 G HA3 -0.242 3.718 3.960 0.000 0.000 0.257 235 G C -0.066 174.818 174.900 -0.027 0.000 0.983 235 G CA 0.511 45.588 45.100 -0.038 0.000 0.676 235 G HN 0.455 nan 8.290 nan 0.000 0.528 236 L N -0.103 121.110 121.223 -0.018 0.000 2.333 236 L HA 0.548 4.889 4.340 0.000 0.000 0.269 236 L C -2.075 174.769 176.870 -0.044 0.000 1.010 236 L CA -2.656 52.174 54.840 -0.016 0.000 0.818 236 L CB 1.819 43.884 42.059 0.011 0.000 1.306 236 L HN -0.191 nan 8.230 nan 0.000 0.430 237 P HA 0.054 nan 4.420 nan 0.000 0.263 237 P C -0.975 176.216 177.300 -0.181 0.000 1.195 237 P CA -0.046 62.955 63.100 -0.165 0.000 0.762 237 P CB 0.530 32.102 31.700 -0.214 0.000 0.799 238 V N 5.317 125.117 119.914 -0.190 0.000 2.370 238 V HA 0.324 4.444 4.120 0.000 0.000 0.283 238 V C -0.012 175.964 176.094 -0.195 0.000 1.023 238 V CA -0.412 61.821 62.300 -0.113 0.000 0.857 238 V CB 0.354 32.151 31.823 -0.044 0.000 0.985 238 V HN 0.355 nan 8.190 nan 0.000 0.443 239 F N 3.392 123.305 119.950 -0.063 0.000 2.410 239 F HA 0.448 4.975 4.527 0.000 0.000 0.348 239 F C 0.386 176.193 175.800 0.011 0.000 1.106 239 F CA -0.433 57.581 58.000 0.022 0.000 1.163 239 F CB 1.561 40.653 39.000 0.154 0.000 1.129 239 F HN 0.183 nan 8.300 nan 0.000 0.516 240 V N 4.348 124.381 119.914 0.200 0.000 2.348 240 V HA 0.241 4.361 4.120 0.000 0.000 0.270 240 V C -0.066 176.128 176.094 0.167 0.000 1.037 240 V CA -0.882 61.491 62.300 0.121 0.000 0.872 240 V CB 1.016 32.882 31.823 0.071 0.000 1.002 240 V HN 0.619 nan 8.190 nan 0.000 0.464 241 K N 3.387 123.808 120.400 0.034 0.000 2.182 241 K HA 0.663 4.983 4.320 0.000 0.000 0.262 241 K C 0.767 177.341 176.600 -0.043 0.000 0.957 241 K CA 0.350 56.596 56.287 -0.068 0.000 0.842 241 K CB 1.375 33.546 32.500 -0.549 0.000 1.099 241 K HN 0.859 nan 8.250 nan 0.000 0.438 242 G N 3.515 112.332 108.800 0.029 0.000 2.175 242 G HA2 -0.160 3.800 3.960 0.000 0.000 0.182 242 G HA3 -0.160 3.800 3.960 0.000 0.000 0.182 242 G C -0.065 174.887 174.900 0.086 0.000 1.003 242 G CA -0.386 44.747 45.100 0.054 0.000 0.666 242 G HN 0.559 nan 8.290 nan 0.000 0.506 243 I N 1.198 121.840 120.570 0.121 0.000 2.471 243 I HA 0.214 4.384 4.170 0.000 0.000 0.286 243 I C 1.204 177.397 176.117 0.127 0.000 1.079 243 I CA 0.240 61.615 61.300 0.125 0.000 1.398 243 I CB 1.193 39.278 38.000 0.142 0.000 1.403 243 I HN 0.088 nan 8.210 nan 0.000 0.530 244 Q N 3.924 123.797 119.800 0.121 0.000 2.143 244 Q HA 0.153 4.494 4.340 0.000 0.000 0.242 244 Q C -0.069 176.000 176.000 0.114 0.000 0.790 244 Q CA 0.112 55.981 55.803 0.110 0.000 0.954 244 Q CB 1.070 29.865 28.738 0.094 0.000 1.155 244 Q HN 0.570 nan 8.270 nan 0.000 0.474 245 H N 2.384 121.478 119.070 0.040 0.000 2.489 245 H HA 0.214 4.770 4.556 0.000 0.000 0.343 245 H C -1.897 173.449 175.328 0.030 0.000 1.086 245 H CA -1.822 54.243 56.048 0.028 0.000 1.198 245 H CB 2.266 32.040 29.762 0.020 0.000 1.490 245 H HN -0.202 nan 8.280 nan 0.000 0.504 246 P HA -0.154 nan 4.420 nan 0.000 0.221 246 P C 1.100 178.510 177.300 0.183 0.000 1.145 246 P CA 0.906 64.052 63.100 0.078 0.000 0.795 246 P CB 0.578 32.263 31.700 -0.026 0.000 0.775 247 E N 0.680 121.121 120.200 0.402 0.000 2.150 247 E HA -0.165 4.185 4.350 0.000 0.000 0.193 247 E C 1.395 178.057 176.600 0.103 0.000 0.985 247 E CA 1.251 57.775 56.400 0.207 0.000 0.814 247 E CB -0.797 28.983 29.700 0.134 0.000 0.752 247 E HN 0.073 nan 8.360 nan 0.000 0.466 248 D N -0.381 120.090 120.400 0.117 0.000 2.269 248 D HA -0.016 4.624 4.640 0.000 0.000 0.208 248 D C 1.586 177.929 176.300 0.070 0.000 0.963 248 D CA 1.129 55.167 54.000 0.065 0.000 0.864 248 D CB -0.187 40.653 40.800 0.067 0.000 0.936 248 D HN 0.326 nan 8.370 nan 0.000 0.505 249 A N 0.774 123.647 122.820 0.089 0.000 1.897 249 A HA -0.148 4.172 4.320 0.000 0.000 0.215 249 A C 1.888 179.502 177.584 0.050 0.000 1.181 249 A CA 1.229 53.309 52.037 0.073 0.000 0.620 249 A CB -0.245 18.802 19.000 0.078 0.000 0.821 249 A HN -0.014 nan 8.150 nan 0.000 0.443 250 D N 0.081 120.511 120.400 0.050 0.000 2.092 250 D HA -0.210 4.430 4.640 0.000 0.000 0.193 250 D C 2.096 178.410 176.300 0.023 0.000 0.994 250 D CA 2.185 56.205 54.000 0.034 0.000 0.828 250 D CB -0.402 40.421 40.800 0.037 0.000 0.963 250 D HN 0.602 nan 8.370 nan 0.000 0.450 251 M N 0.466 120.080 119.600 0.024 0.000 2.108 251 M HA -0.084 4.396 4.480 0.000 0.000 0.261 251 M C 2.074 178.380 176.300 0.009 0.000 1.066 251 M CA 2.405 57.712 55.300 0.012 0.000 1.107 251 M CB -0.535 32.068 32.600 0.005 0.000 1.356 251 M HN -0.092 nan 8.290 nan 0.000 0.406 252 A N 0.521 123.351 122.820 0.016 0.000 1.930 252 A HA 0.027 4.347 4.320 0.000 0.000 0.217 252 A C 2.235 179.817 177.584 -0.004 0.000 1.175 252 A CA 1.858 53.902 52.037 0.011 0.000 0.627 252 A CB -1.050 17.966 19.000 0.026 0.000 0.815 252 A HN 0.669 nan 8.150 nan 0.000 0.443 253 I N -0.907 119.661 120.570 -0.002 0.000 2.406 253 I HA -0.168 4.002 4.170 0.000 0.000 0.249 253 I C 2.438 178.547 176.117 -0.014 0.000 1.122 253 I CA 1.421 62.712 61.300 -0.015 0.000 1.431 253 I CB -0.194 37.801 38.000 -0.009 0.000 1.087 253 I HN 0.300 nan 8.210 nan 0.000 0.424 254 K N 1.490 121.887 120.400 -0.006 0.000 2.147 254 K HA -0.129 4.191 4.320 0.000 0.000 0.205 254 K C 1.879 178.475 176.600 -0.008 0.000 1.049 254 K CA 1.408 57.692 56.287 -0.005 0.000 0.936 254 K CB -0.000 32.499 32.500 -0.001 0.000 0.722 254 K HN 0.319 nan 8.250 nan 0.000 0.446 255 A N -0.383 122.432 122.820 -0.008 0.000 2.275 255 A HA 0.242 4.563 4.320 0.000 0.000 0.212 255 A C 1.112 178.688 177.584 -0.014 0.000 1.201 255 A CA 0.701 52.733 52.037 -0.009 0.000 0.843 255 A CB 0.111 19.107 19.000 -0.006 0.000 0.873 255 A HN 0.490 nan 8.150 nan 0.000 0.492 256 G N -2.076 106.711 108.800 -0.022 0.000 2.159 256 G HA2 0.203 4.163 3.960 0.000 0.000 0.170 256 G HA3 0.203 4.163 3.960 0.000 0.000 0.170 256 G C 0.327 175.196 174.900 -0.052 0.000 1.007 256 G CA -0.007 45.075 45.100 -0.032 0.000 0.672 256 G HN 1.413 nan 8.290 nan 0.000 0.507 257 A N 0.233 123.019 122.820 -0.057 0.000 2.462 257 A HA 0.673 4.993 4.320 0.000 0.000 0.243 257 A C 1.284 178.780 177.584 -0.147 0.000 1.076 257 A CA 1.123 53.103 52.037 -0.095 0.000 0.773 257 A CB 0.504 19.463 19.000 -0.067 0.000 1.010 257 A HN 0.943 nan 8.150 nan 0.000 0.493 258 S N 0.525 116.073 115.700 -0.252 0.000 2.572 258 S HA 0.466 4.936 4.470 0.000 0.000 0.228 258 S C 0.535 174.817 174.600 -0.530 0.000 0.963 258 S CA 0.398 58.408 58.200 -0.317 0.000 0.939 258 S CB 0.094 63.111 63.200 -0.304 0.000 0.804 258 S HN 1.453 nan 8.310 nan 0.000 0.480 259 G N 1.024 109.482 108.800 -0.570 0.000 2.616 259 G HA2 0.496 4.456 3.960 0.000 0.000 0.294 259 G HA3 0.496 4.456 3.960 0.000 0.000 0.294 259 G C -1.771 173.070 174.900 -0.098 0.000 1.489 259 G CA -0.653 44.076 45.100 -0.619 0.000 0.836 259 G HN 0.065 nan 8.290 nan 0.000 0.527 260 I N 1.173 121.842 120.570 0.164 0.000 2.378 260 I HA 0.431 4.601 4.170 0.000 0.000 0.291 260 I C -0.941 175.443 176.117 0.444 0.000 0.992 260 I CA -1.166 60.293 61.300 0.265 0.000 1.154 260 I CB 1.709 39.809 38.000 0.166 0.000 1.315 260 I HN 0.579 nan 8.210 nan 0.000 0.448 261 W N 7.874 129.316 121.300 0.236 0.000 2.336 261 W HA 0.462 5.122 4.660 0.000 0.000 0.315 261 W C -1.298 175.269 176.519 0.081 0.000 1.016 261 W CA -0.759 56.681 57.345 0.159 0.000 1.318 261 W CB 1.545 31.061 29.460 0.094 0.000 1.247 261 W HN 0.093 nan 8.180 nan 0.000 0.414 262 V N 5.759 125.861 119.914 0.313 0.000 2.488 262 V HA 0.419 4.539 4.120 0.000 0.000 0.277 262 V C 0.229 176.388 176.094 0.108 0.000 1.046 262 V CA 0.225 62.663 62.300 0.230 0.000 0.986 262 V CB 0.942 32.945 31.823 0.300 0.000 0.989 262 V HN 0.496 nan 8.190 nan 0.000 0.475 263 S N 3.336 119.088 115.700 0.086 0.000 2.556 263 S HA 0.363 4.834 4.470 0.000 0.000 0.280 263 S C -0.271 174.346 174.600 0.028 0.000 1.141 263 S CA -0.640 57.566 58.200 0.009 0.000 0.883 263 S CB 1.341 64.599 63.200 0.096 0.000 1.103 263 S HN 0.921 nan 8.310 nan 0.000 0.453 264 N N 2.220 120.926 118.700 0.009 0.000 2.275 264 N HA 0.189 4.929 4.740 0.000 0.000 0.236 264 N C -0.018 175.570 175.510 0.130 0.000 1.154 264 N CA 0.079 53.169 53.050 0.066 0.000 0.866 264 N CB -0.625 37.898 38.487 0.059 0.000 1.093 264 N HN 0.892 nan 8.380 nan 0.000 0.515 265 H N -0.096 118.959 119.070 -0.024 0.000 2.886 265 H HA -0.107 4.449 4.556 0.000 0.000 0.294 265 H C 1.041 176.353 175.328 -0.025 0.000 1.246 265 H CA 0.758 56.791 56.048 -0.024 0.000 1.142 265 H CB -1.354 28.407 29.762 -0.002 0.000 1.358 265 H HN 0.634 nan 8.280 nan 0.000 0.406 266 G N -0.539 108.278 108.800 0.029 0.000 2.283 266 G HA2 -0.004 3.956 3.960 0.000 0.000 0.280 266 G HA3 -0.004 3.956 3.960 0.000 0.000 0.280 266 G C 1.027 175.954 174.900 0.045 0.000 1.029 266 G CA 1.201 46.308 45.100 0.013 0.000 0.840 266 G HN 1.988 nan 8.290 nan 0.000 0.505 267 A N -2.409 120.455 122.820 0.073 0.000 3.172 267 A HA -0.268 4.052 4.320 0.000 0.000 0.263 267 A C 1.687 179.327 177.584 0.093 0.000 1.215 267 A CA 2.273 54.362 52.037 0.087 0.000 1.065 267 A CB -1.704 17.342 19.000 0.077 0.000 1.148 267 A HN 1.124 nan 8.150 nan 0.000 0.904 268 R N -0.906 119.649 120.500 0.091 0.000 2.299 268 R HA 0.082 4.422 4.340 0.000 0.000 0.197 268 R C 1.768 178.074 176.300 0.010 0.000 0.971 268 R CA 1.064 57.194 56.100 0.050 0.000 1.030 268 R CB -0.008 30.341 30.300 0.081 0.000 0.932 268 R HN 0.694 nan 8.270 nan 0.000 0.477 269 Q N 0.137 119.945 119.800 0.014 0.000 3.062 269 Q HA 0.167 4.507 4.340 0.000 0.000 0.229 269 Q C -0.013 176.013 176.000 0.043 0.000 1.163 269 Q CA -0.504 55.279 55.803 -0.034 0.000 0.322 269 Q CB -0.675 27.995 28.738 -0.112 0.000 5.731 269 Q HN 0.042 nan 8.270 nan 0.000 0.328 270 L N 2.342 123.593 121.223 0.047 0.000 2.562 270 L HA 0.041 4.381 4.340 0.000 0.000 0.271 270 L C -0.581 176.376 176.870 0.144 0.000 1.167 270 L CA 0.358 55.246 54.840 0.080 0.000 0.917 270 L CB -0.511 41.578 42.059 0.050 0.000 1.187 270 L HN 0.246 nan 8.230 nan 0.000 0.482 271 Y N 4.664 124.990 120.300 0.043 0.000 2.300 271 Y HA 0.184 4.734 4.550 0.000 0.000 0.328 271 Y C 0.975 176.917 175.900 0.071 0.000 1.270 271 Y CA -0.138 58.004 58.100 0.070 0.000 1.352 271 Y CB 0.469 38.961 38.460 0.053 0.000 1.286 271 Y HN 0.849 nan 8.280 nan 0.000 0.536 272 E N 0.779 120.473 120.200 -0.843 0.000 2.389 272 E HA -0.232 4.118 4.350 0.000 0.000 0.243 272 E C -1.162 175.329 176.600 -0.182 0.000 1.154 272 E CA 0.382 56.417 56.400 -0.607 0.000 0.723 272 E CB -1.207 28.133 29.700 -0.600 0.000 1.261 272 E HN 0.678 nan 8.360 nan 0.000 0.390 273 A N 0.704 123.508 122.820 -0.026 0.000 2.309 273 A HA 0.795 5.115 4.320 0.000 0.000 0.317 273 A C -2.332 175.333 177.584 0.136 0.000 1.134 273 A CA -1.202 50.865 52.037 0.050 0.000 0.866 273 A CB 0.806 19.837 19.000 0.052 0.000 1.329 273 A HN 0.036 nan 8.150 nan 0.000 0.477 274 P HA 0.197 nan 4.420 nan 0.000 0.270 274 P C 0.330 177.662 177.300 0.053 0.000 1.223 274 P CA 0.259 63.418 63.100 0.098 0.000 0.785 274 P CB 0.221 31.954 31.700 0.055 0.000 0.923 275 G N 0.660 109.458 108.800 -0.003 0.000 2.380 275 G HA2 0.039 3.999 3.960 0.000 0.000 0.242 275 G HA3 0.039 3.999 3.960 0.000 0.000 0.242 275 G C 1.269 176.157 174.900 -0.020 0.000 1.298 275 G CA -0.120 44.938 45.100 -0.069 0.000 0.878 275 G HN 0.506 nan 8.290 nan 0.000 0.542 276 S N 1.936 117.650 115.700 0.023 0.000 2.365 276 S HA -0.239 4.231 4.470 0.000 0.000 0.225 276 S C 1.975 176.750 174.600 0.292 0.000 1.039 276 S CA 1.799 60.087 58.200 0.147 0.000 1.033 276 S CB -0.387 62.867 63.200 0.092 0.000 0.887 276 S HN 0.639 nan 8.310 nan 0.000 0.447 277 F N 2.507 122.426 119.950 -0.052 0.000 2.216 277 F HA -0.074 4.453 4.527 0.000 0.000 0.300 277 F C 1.842 177.488 175.800 -0.257 0.000 1.085 277 F CA 1.685 59.433 58.000 -0.420 0.000 1.326 277 F CB -0.580 37.725 39.000 -1.157 0.000 1.027 277 F HN 0.204 nan 8.300 nan 0.000 0.497 278 D N -0.363 119.858 120.400 -0.298 0.000 2.218 278 D HA -0.159 4.481 4.640 0.000 0.000 0.204 278 D C 2.388 178.567 176.300 -0.201 0.000 0.976 278 D CA 1.869 55.717 54.000 -0.255 0.000 0.853 278 D CB -0.512 40.261 40.800 -0.045 0.000 0.939 278 D HN 0.473 nan 8.370 nan 0.000 0.481 279 T N -1.407 113.083 114.554 -0.106 0.000 3.067 279 T HA -0.037 4.313 4.350 0.000 0.000 0.261 279 T C 1.915 176.580 174.700 -0.057 0.000 1.110 279 T CA 0.058 62.128 62.100 -0.050 0.000 1.113 279 T CB -0.118 68.769 68.868 0.032 0.000 0.917 279 T HN 0.001 nan 8.240 nan 0.000 0.499 280 L N 2.513 123.671 121.223 -0.110 0.000 2.005 280 L HA 0.218 4.558 4.340 0.000 0.000 0.207 280 L C -0.871 175.945 176.870 -0.089 0.000 1.072 280 L CA 1.641 56.444 54.840 -0.062 0.000 0.744 280 L CB -1.392 40.578 42.059 -0.148 0.000 0.895 280 L HN 0.082 nan 8.230 nan 0.000 0.433 281 P HA -0.224 nan 4.420 nan 0.000 0.216 281 P C 1.592 178.849 177.300 -0.071 0.000 1.157 281 P CA 2.400 65.429 63.100 -0.118 0.000 0.880 281 P CB -0.273 31.332 31.700 -0.158 0.000 0.791 282 A N -1.275 121.497 122.820 -0.080 0.000 1.972 282 A HA -0.167 4.153 4.320 0.000 0.000 0.219 282 A C 2.207 179.768 177.584 -0.038 0.000 1.169 282 A CA 1.439 53.437 52.037 -0.066 0.000 0.635 282 A CB -1.542 17.401 19.000 -0.094 0.000 0.810 282 A HN 0.139 nan 8.150 nan 0.000 0.446 283 I N -0.496 120.064 120.570 -0.017 0.000 2.233 283 I HA -0.194 3.976 4.170 0.000 0.000 0.243 283 I C 2.975 179.111 176.117 0.031 0.000 1.093 283 I CA 0.873 62.187 61.300 0.023 0.000 1.380 283 I CB -0.400 37.638 38.000 0.062 0.000 1.067 283 I HN 0.322 nan 8.210 nan 0.000 0.413 284 A N 0.697 123.533 122.820 0.027 0.000 1.917 284 A HA -0.277 4.043 4.320 0.000 0.000 0.219 284 A C 2.203 179.797 177.584 0.017 0.000 1.182 284 A CA 2.072 54.126 52.037 0.028 0.000 0.633 284 A CB -0.699 18.313 19.000 0.021 0.000 0.819 284 A HN 0.460 nan 8.150 nan 0.000 0.448 285 E N -1.305 118.896 120.200 0.002 0.000 2.077 285 E HA -0.204 4.146 4.350 0.000 0.000 0.193 285 E C 2.316 178.920 176.600 0.005 0.000 0.989 285 E CA 1.260 57.660 56.400 -0.001 0.000 0.800 285 E CB -0.096 29.596 29.700 -0.013 0.000 0.746 285 E HN 0.466 nan 8.360 nan 0.000 0.452 286 R N 0.495 121.000 120.500 0.008 0.000 2.092 286 R HA -0.083 4.257 4.340 0.000 0.000 0.231 286 R C 2.016 178.329 176.300 0.021 0.000 1.119 286 R CA 0.890 56.999 56.100 0.015 0.000 0.970 286 R CB -0.435 29.878 30.300 0.022 0.000 0.864 286 R HN 0.023 nan 8.270 nan 0.000 0.440 287 V N 2.346 122.276 119.914 0.027 0.000 2.515 287 V HA -0.217 3.903 4.120 0.000 0.000 0.250 287 V C 0.172 176.278 176.094 0.021 0.000 1.058 287 V CA 1.463 63.780 62.300 0.028 0.000 1.064 287 V CB -0.928 30.919 31.823 0.040 0.000 0.675 287 V HN 0.660 nan 8.190 nan 0.000 0.461 288 N N 0.637 119.348 118.700 0.019 0.000 2.702 288 N HA -0.333 4.407 4.740 0.000 0.000 0.255 288 N C 0.339 175.859 175.510 0.018 0.000 0.983 288 N CA 1.118 54.178 53.050 0.016 0.000 0.768 288 N CB -1.390 37.105 38.487 0.012 0.000 0.918 288 N HN 0.698 nan 8.380 nan 0.000 0.540 289 K N -2.283 118.131 120.400 0.023 0.000 3.274 289 K HA -0.270 4.050 4.320 0.000 0.000 0.300 289 K C 1.207 177.817 176.600 0.017 0.000 1.230 289 K CA 1.402 57.703 56.287 0.025 0.000 0.884 289 K CB -0.792 31.723 32.500 0.024 0.000 1.242 289 K HN 0.489 nan 8.250 nan 0.000 0.467 290 R N 0.427 120.934 120.500 0.011 0.000 2.081 290 R HA -0.090 4.250 4.340 0.000 0.000 0.235 290 R C 1.226 177.520 176.300 -0.009 0.000 1.131 290 R CA 1.864 57.965 56.100 0.001 0.000 0.960 290 R CB -0.031 30.268 30.300 -0.001 0.000 0.856 290 R HN 0.284 nan 8.270 nan 0.000 0.436 291 V N -2.689 117.220 119.914 -0.008 0.000 3.078 291 V HA 0.494 4.614 4.120 0.000 0.000 0.311 291 V C -2.711 173.388 176.094 0.007 0.000 1.138 291 V CA -2.969 59.313 62.300 -0.030 0.000 1.007 291 V CB 2.228 34.003 31.823 -0.081 0.000 1.045 291 V HN -0.105 nan 8.190 nan 0.000 0.432 292 P HA 0.329 nan 4.420 nan 0.000 0.268 292 P C -0.707 176.682 177.300 0.149 0.000 1.208 292 P CA 0.276 63.435 63.100 0.098 0.000 0.777 292 P CB 0.640 32.436 31.700 0.160 0.000 0.875 293 I N 1.648 122.310 120.570 0.154 0.000 2.406 293 I HA 0.244 4.414 4.170 0.000 0.000 0.290 293 I C -0.032 176.154 176.117 0.115 0.000 0.999 293 I CA -1.093 60.305 61.300 0.163 0.000 1.124 293 I CB 2.000 40.082 38.000 0.137 0.000 1.289 293 I HN -0.013 nan 8.210 nan 0.000 0.441 294 V N 6.566 126.492 119.914 0.021 0.000 2.472 294 V HA 0.364 4.484 4.120 0.000 0.000 0.290 294 V C -0.586 175.374 176.094 -0.223 0.000 1.037 294 V CA -0.624 61.480 62.300 -0.325 0.000 0.908 294 V CB 1.679 32.831 31.823 -1.118 0.000 0.985 294 V HN 0.464 nan 8.190 nan 0.000 0.454 295 F N 5.089 124.900 119.950 -0.231 0.000 2.495 295 F HA 0.760 5.287 4.527 0.000 0.000 0.327 295 F C -0.423 175.363 175.800 -0.024 0.000 1.103 295 F CA -0.423 57.548 58.000 -0.048 0.000 0.949 295 F CB 1.586 40.645 39.000 0.098 0.000 1.142 295 F HN 0.717 nan 8.300 nan 0.000 0.457 296 D N 1.492 121.371 120.400 -0.869 0.000 2.610 296 D HA 0.629 5.270 4.640 0.000 0.000 0.271 296 D C -1.426 174.418 176.300 -0.761 0.000 1.174 296 D CA -0.942 52.714 54.000 -0.574 0.000 0.949 296 D CB 1.756 42.529 40.800 -0.045 0.000 1.430 296 D HN 0.522 nan 8.370 nan 0.000 0.467 297 S N -0.967 114.584 115.700 -0.249 0.000 3.820 297 S HA 0.441 4.911 4.470 0.000 0.000 0.761 297 S C 0.442 175.111 174.600 0.116 0.000 0.478 297 S CA 0.402 58.551 58.200 -0.085 0.000 1.364 297 S CB -1.414 61.715 63.200 -0.119 0.000 0.736 297 S HN 1.829 nan 8.310 nan 0.000 1.000 298 G N -0.219 108.705 108.800 0.207 0.000 2.205 298 G HA2 -0.153 3.807 3.960 0.000 0.000 0.180 298 G HA3 -0.153 3.807 3.960 0.000 0.000 0.180 298 G C -0.002 175.212 174.900 0.524 0.000 1.004 298 G CA -0.245 45.072 45.100 0.361 0.000 0.670 298 G HN 1.384 nan 8.290 nan 0.000 0.496 299 V N 2.247 122.419 119.914 0.431 0.000 2.450 299 V HA 0.338 4.458 4.120 0.000 0.000 0.281 299 V C 1.362 177.599 176.094 0.237 0.000 1.019 299 V CA 0.473 62.930 62.300 0.261 0.000 1.062 299 V CB 1.004 32.902 31.823 0.125 0.000 0.979 299 V HN 0.354 nan 8.190 nan 0.000 0.477 300 R N 3.807 124.519 120.500 0.353 0.000 2.517 300 R HA 0.358 4.698 4.340 0.000 0.000 0.265 300 R C 0.456 176.693 176.300 -0.106 0.000 0.921 300 R CA 0.029 56.183 56.100 0.091 0.000 1.054 300 R CB 0.826 30.937 30.300 -0.315 0.000 1.340 300 R HN 0.564 nan 8.270 nan 0.000 0.551 301 R N -1.557 118.769 120.500 -0.290 0.000 2.774 301 R HA 0.387 4.727 4.340 0.000 0.000 0.272 301 R C 0.862 176.948 176.300 -0.356 0.000 1.000 301 R CA -0.258 55.515 56.100 -0.545 0.000 0.906 301 R CB 1.283 31.023 30.300 -0.934 0.000 1.227 301 R HN 0.001 nan 8.270 nan 0.000 0.468 302 G N 0.623 109.230 108.800 -0.321 0.000 2.450 302 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 302 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 302 G C 0.797 175.582 174.900 -0.191 0.000 1.130 302 G CA 0.836 45.827 45.100 -0.183 0.000 0.760 302 G HN 0.553 nan 8.290 nan 0.000 0.557 303 E N -0.105 119.918 120.200 -0.295 0.000 2.153 303 E HA -0.057 4.293 4.350 0.000 0.000 0.194 303 E C 2.061 178.521 176.600 -0.233 0.000 0.988 303 E CA 0.930 57.194 56.400 -0.228 0.000 0.811 303 E CB -0.252 29.312 29.700 -0.227 0.000 0.746 303 E HN 0.760 nan 8.360 nan 0.000 0.466 304 H N -1.293 117.476 119.070 -0.501 0.000 2.436 304 H HA 0.019 4.575 4.556 0.000 0.000 0.294 304 H C 1.928 176.907 175.328 -0.581 0.000 1.048 304 H CA 0.714 56.151 56.048 -1.018 0.000 1.353 304 H CB 0.382 29.210 29.762 -1.557 0.000 1.414 304 H HN -0.008 nan 8.280 nan 0.000 0.536 305 V N 1.236 121.059 119.914 -0.152 0.000 2.295 305 V HA -0.259 3.861 4.120 0.000 0.000 0.246 305 V C 2.718 178.817 176.094 0.007 0.000 1.049 305 V CA 1.596 63.888 62.300 -0.013 0.000 1.024 305 V CB -0.880 30.991 31.823 0.080 0.000 0.648 305 V HN 0.510 nan 8.190 nan 0.000 0.447 306 A N 0.173 122.984 122.820 -0.015 0.000 1.865 306 A HA -0.267 4.053 4.320 0.000 0.000 0.217 306 A C 2.311 179.925 177.584 0.049 0.000 1.191 306 A CA 2.232 54.279 52.037 0.017 0.000 0.623 306 A CB -0.496 18.506 19.000 0.003 0.000 0.826 306 A HN 0.557 nan 8.150 nan 0.000 0.444 307 K N -0.383 120.034 120.400 0.028 0.000 2.057 307 K HA -0.058 4.262 4.320 0.000 0.000 0.207 307 K C 2.337 179.073 176.600 0.226 0.000 1.049 307 K CA 1.142 57.496 56.287 0.112 0.000 0.931 307 K CB -0.355 32.156 32.500 0.018 0.000 0.714 307 K HN 0.447 nan 8.250 nan 0.000 0.440 308 A N 1.233 124.151 122.820 0.163 0.000 1.877 308 A HA -0.157 4.163 4.320 0.000 0.000 0.216 308 A C 2.073 179.734 177.584 0.128 0.000 1.186 308 A CA 1.341 53.472 52.037 0.158 0.000 0.620 308 A CB -0.512 18.530 19.000 0.070 0.000 0.822 308 A HN 0.089 nan 8.150 nan 0.000 0.443 309 L N -0.317 120.971 121.223 0.108 0.000 2.046 309 L HA -0.115 4.225 4.340 0.000 0.000 0.208 309 L C 2.937 179.864 176.870 0.095 0.000 1.077 309 L CA 1.913 56.808 54.840 0.092 0.000 0.747 309 L CB -0.906 41.197 42.059 0.074 0.000 0.896 309 L HN 0.387 nan 8.230 nan 0.000 0.432 310 A N -1.876 121.011 122.820 0.112 0.000 2.125 310 A HA -0.112 4.208 4.320 0.000 0.000 0.219 310 A C 2.211 179.867 177.584 0.121 0.000 1.156 310 A CA 1.729 53.836 52.037 0.117 0.000 0.671 310 A CB -0.440 18.642 19.000 0.136 0.000 0.794 310 A HN 0.426 nan 8.150 nan 0.000 0.459 311 S N -2.153 113.630 115.700 0.138 0.000 2.540 311 S HA 0.428 4.898 4.470 0.000 0.000 0.218 311 S C 1.159 175.784 174.600 0.043 0.000 0.977 311 S CA 0.557 58.809 58.200 0.087 0.000 0.918 311 S CB 0.597 63.857 63.200 0.099 0.000 0.806 311 S HN 1.449 nan 8.310 nan 0.000 0.496 312 G N 1.020 109.857 108.800 0.062 0.000 2.227 312 G HA2 -0.022 3.938 3.960 0.000 0.000 0.168 312 G HA3 -0.022 3.938 3.960 0.000 0.000 0.168 312 G C 0.123 175.068 174.900 0.075 0.000 1.006 312 G CA -0.306 44.828 45.100 0.056 0.000 0.684 312 G HN 0.717 nan 8.290 nan 0.000 0.489 313 A N 0.141 123.014 122.820 0.089 0.000 2.304 313 A HA 0.645 4.966 4.320 0.000 0.000 0.271 313 A C 0.917 178.556 177.584 0.091 0.000 1.091 313 A CA 0.585 52.689 52.037 0.112 0.000 0.812 313 A CB 0.511 19.604 19.000 0.153 0.000 1.056 313 A HN 0.101 nan 8.150 nan 0.000 0.489 314 D N -0.502 119.950 120.400 0.087 0.000 2.380 314 D HA 0.223 4.863 4.640 0.000 0.000 0.212 314 D C -0.296 176.037 176.300 0.055 0.000 1.021 314 D CA 0.972 55.016 54.000 0.073 0.000 0.884 314 D CB 0.899 41.752 40.800 0.087 0.000 1.001 314 D HN 0.192 nan 8.370 nan 0.000 0.506 315 V N 0.927 120.867 119.914 0.044 0.000 3.077 315 V HA 0.238 4.358 4.120 0.000 0.000 0.299 315 V C -0.965 175.128 176.094 -0.001 0.000 1.276 315 V CA -0.966 61.336 62.300 0.003 0.000 0.993 315 V CB 2.761 34.563 31.823 -0.035 0.000 1.076 315 V HN -0.030 nan 8.190 nan 0.000 0.434 316 V N 2.046 121.978 119.914 0.030 0.000 2.850 316 V HA 1.038 5.158 4.120 0.000 0.000 0.315 316 V C 0.040 176.088 176.094 -0.076 0.000 1.064 316 V CA -0.334 61.991 62.300 0.043 0.000 0.979 316 V CB 1.759 33.681 31.823 0.164 0.000 1.039 316 V HN 1.398 nan 8.190 nan 0.000 0.452 317 A N 4.395 127.139 122.820 -0.127 0.000 2.317 317 A HA 0.851 5.171 4.320 0.000 0.000 0.327 317 A C -0.554 176.968 177.584 -0.103 0.000 1.178 317 A CA -0.807 51.172 52.037 -0.096 0.000 0.817 317 A CB 0.775 19.794 19.000 0.032 0.000 1.189 317 A HN 0.989 nan 8.150 nan 0.000 0.489 318 L N 2.847 123.966 121.223 -0.173 0.000 2.307 318 L HA 0.635 4.975 4.340 0.000 0.000 0.284 318 L C 0.984 177.743 176.870 -0.184 0.000 1.023 318 L CA -0.389 54.276 54.840 -0.292 0.000 0.810 318 L CB 1.762 43.477 42.059 -0.573 0.000 1.231 318 L HN 0.904 nan 8.230 nan 0.000 0.423 319 G N 1.574 110.271 108.800 -0.172 0.000 2.694 319 G HA2 0.147 4.107 3.960 0.000 0.000 0.212 319 G HA3 0.147 4.107 3.960 0.000 0.000 0.212 319 G C 1.087 175.835 174.900 -0.253 0.000 2.030 319 G CA -0.243 44.752 45.100 -0.175 0.000 0.731 319 G HN 0.543 nan 8.290 nan 0.000 0.795 320 R N 1.114 121.430 120.500 -0.306 0.000 2.134 320 R HA -0.129 4.211 4.340 0.000 0.000 0.248 320 R C -0.070 175.877 176.300 -0.588 0.000 1.143 320 R CA 2.417 58.169 56.100 -0.578 0.000 0.957 320 R CB -1.124 28.869 30.300 -0.512 0.000 0.867 320 R HN 0.295 nan 8.270 nan 0.000 0.441 321 P HA -0.139 nan 4.420 nan 0.000 0.216 321 P C 1.461 178.747 177.300 -0.024 0.000 1.153 321 P CA 1.299 64.407 63.100 0.015 0.000 0.858 321 P CB -0.093 31.690 31.700 0.138 0.000 0.789 322 V N -0.937 118.919 119.914 -0.097 0.000 2.427 322 V HA -0.176 3.944 4.120 0.000 0.000 0.248 322 V C 2.556 178.585 176.094 -0.109 0.000 1.051 322 V CA 1.324 63.572 62.300 -0.087 0.000 1.048 322 V CB -1.173 30.580 31.823 -0.116 0.000 0.666 322 V HN 0.005 nan 8.190 nan 0.000 0.456 323 L N -1.247 119.841 121.223 -0.225 0.000 2.156 323 L HA -0.020 4.320 4.340 0.000 0.000 0.208 323 L C 2.127 178.944 176.870 -0.087 0.000 1.095 323 L CA 1.643 56.339 54.840 -0.239 0.000 0.770 323 L CB -0.451 41.379 42.059 -0.381 0.000 0.914 323 L HN 0.198 nan 8.230 nan 0.000 0.439 324 F N -0.601 119.340 119.950 -0.014 0.000 2.186 324 F HA -0.028 4.499 4.527 0.000 0.000 0.299 324 F C 2.445 178.248 175.800 0.005 0.000 1.090 324 F CA 0.897 58.912 58.000 0.024 0.000 1.307 324 F CB -1.653 37.358 39.000 0.018 0.000 1.019 324 F HN 0.095 nan 8.300 nan 0.000 0.489 325 G N 0.004 108.892 108.800 0.147 0.000 2.421 325 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 325 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 325 G C 1.772 176.678 174.900 0.009 0.000 1.171 325 G CA 0.894 46.026 45.100 0.054 0.000 0.775 325 G HN 0.342 nan 8.290 nan 0.000 0.543 326 L N 1.224 122.446 121.223 -0.003 0.000 2.046 326 L HA 0.105 4.445 4.340 0.000 0.000 0.208 326 L C 3.157 180.000 176.870 -0.044 0.000 1.077 326 L CA 2.129 56.926 54.840 -0.070 0.000 0.747 326 L CB -0.542 41.502 42.059 -0.024 0.000 0.896 326 L HN 0.246 nan 8.230 nan 0.000 0.432 327 A N -0.469 122.425 122.820 0.123 0.000 1.917 327 A HA -0.239 4.082 4.320 0.000 0.000 0.219 327 A C 2.242 179.938 177.584 0.186 0.000 1.182 327 A CA 2.401 54.578 52.037 0.233 0.000 0.633 327 A CB -0.974 18.202 19.000 0.292 0.000 0.819 327 A HN 0.523 nan 8.150 nan 0.000 0.448 328 L N -2.217 119.064 121.223 0.098 0.000 2.209 328 L HA 0.118 4.458 4.340 0.000 0.000 0.207 328 L C 1.832 178.705 176.870 0.004 0.000 1.094 328 L CA 0.889 55.761 54.840 0.053 0.000 0.790 328 L CB -0.033 42.044 42.059 0.030 0.000 0.932 328 L HN 0.521 nan 8.230 nan 0.000 0.447 329 G N -1.248 107.504 108.800 -0.081 0.000 5.253 329 G HA2 0.438 4.398 3.960 0.000 0.000 0.238 329 G HA3 0.438 4.398 3.960 0.000 0.000 0.238 329 G C 0.539 175.239 174.900 -0.334 0.000 0.867 329 G CA 0.184 45.187 45.100 -0.162 0.000 0.717 329 G HN 0.384 nan 8.290 nan 0.000 0.405 330 G N 0.824 109.262 108.800 -0.604 0.000 2.564 330 G HA2 -0.349 3.611 3.960 0.000 0.000 0.273 330 G HA3 -0.349 3.611 3.960 0.000 0.000 0.273 330 G C 1.342 176.059 174.900 -0.305 0.000 1.242 330 G CA 0.682 45.296 45.100 -0.810 0.000 0.951 330 G HN 1.056 nan 8.290 nan 0.000 0.564 331 W N 0.585 121.780 121.300 -0.175 0.000 2.364 331 W HA -0.072 4.588 4.660 0.000 0.000 0.281 331 W C 1.955 178.449 176.519 -0.042 0.000 1.219 331 W CA 1.677 58.988 57.345 -0.056 0.000 1.220 331 W CB -0.687 28.770 29.460 -0.006 0.000 1.127 331 W HN 0.683 nan 8.180 nan 0.000 0.556 332 Q N 0.649 119.808 119.800 -1.068 0.000 2.137 332 Q HA -0.008 4.332 4.340 0.000 0.000 0.198 332 Q C 2.785 178.479 176.000 -0.510 0.000 0.960 332 Q CA 1.556 56.554 55.803 -1.341 0.000 0.847 332 Q CB -0.628 26.957 28.738 -1.922 0.000 0.915 332 Q HN 0.425 nan 8.270 nan 0.000 0.448 333 G N 0.965 109.556 108.800 -0.349 0.000 2.418 333 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 333 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 333 G C 1.508 176.393 174.900 -0.026 0.000 1.158 333 G CA 0.871 45.894 45.100 -0.129 0.000 0.771 333 G HN 0.396 nan 8.290 nan 0.000 0.545 334 A N -0.051 122.760 122.820 -0.016 0.000 1.902 334 A HA -0.032 4.288 4.320 0.000 0.000 0.217 334 A C 2.193 179.849 177.584 0.120 0.000 1.181 334 A CA 1.638 53.707 52.037 0.054 0.000 0.623 334 A CB -0.677 18.373 19.000 0.084 0.000 0.818 334 A HN 0.486 nan 8.150 nan 0.000 0.443 335 Y N 0.943 121.300 120.300 0.095 0.000 2.224 335 Y HA -0.186 4.364 4.550 0.000 0.000 0.289 335 Y C 2.728 178.732 175.900 0.174 0.000 1.146 335 Y CA 1.723 59.947 58.100 0.206 0.000 1.182 335 Y CB -0.264 38.399 38.460 0.338 0.000 0.983 335 Y HN 0.299 nan 8.280 nan 0.000 0.524 336 S N -0.684 115.203 115.700 0.311 0.000 2.387 336 S HA -0.215 4.255 4.470 0.000 0.000 0.230 336 S C 1.989 176.636 174.600 0.079 0.000 1.035 336 S CA 1.531 59.861 58.200 0.218 0.000 1.014 336 S CB -0.601 62.704 63.200 0.175 0.000 0.836 336 S HN 0.351 nan 8.310 nan 0.000 0.466 337 V N 1.668 121.602 119.914 0.033 0.000 2.407 337 V HA -0.060 4.060 4.120 0.000 0.000 0.245 337 V C 2.112 178.238 176.094 0.053 0.000 1.041 337 V CA 1.239 63.559 62.300 0.034 0.000 1.040 337 V CB -0.623 31.220 31.823 0.034 0.000 0.671 337 V HN 0.418 nan 8.190 nan 0.000 0.455 338 L N 0.109 121.239 121.223 -0.155 0.000 2.042 338 L HA -0.232 4.108 4.340 0.000 0.000 0.210 338 L C 2.349 178.961 176.870 -0.429 0.000 1.076 338 L CA 2.114 56.656 54.840 -0.496 0.000 0.749 338 L CB -0.670 40.878 42.059 -0.852 0.000 0.893 338 L HN 0.400 nan 8.230 nan 0.000 0.432 339 D N -0.831 119.419 120.400 -0.249 0.000 2.117 339 D HA -0.260 4.380 4.640 0.000 0.000 0.198 339 D C 2.046 178.383 176.300 0.062 0.000 0.982 339 D CA 0.995 55.001 54.000 0.009 0.000 0.828 339 D CB -0.083 40.740 40.800 0.040 0.000 0.967 339 D HN 0.281 nan 8.370 nan 0.000 0.464 340 Y N 0.019 120.266 120.300 -0.088 0.000 2.081 340 Y HA -0.288 4.262 4.550 0.000 0.000 0.280 340 Y C 1.860 177.637 175.900 -0.205 0.000 1.163 340 Y CA 1.830 59.827 58.100 -0.172 0.000 1.135 340 Y CB -0.733 37.550 38.460 -0.295 0.000 0.970 340 Y HN -0.011 nan 8.280 nan 0.000 0.498 341 F N 0.523 120.287 119.950 -0.310 0.000 2.134 341 F HA -0.245 4.282 4.527 0.000 0.000 0.299 341 F C 2.718 178.439 175.800 -0.132 0.000 1.097 341 F CA 1.965 59.713 58.000 -0.420 0.000 1.264 341 F CB -1.047 37.493 39.000 -0.767 0.000 1.001 341 F HN 0.215 nan 8.300 nan 0.000 0.479 342 Q N 1.102 121.085 119.800 0.304 0.000 2.030 342 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 342 Q C 1.878 177.941 176.000 0.106 0.000 0.986 342 Q CA 2.113 58.127 55.803 0.351 0.000 0.843 342 Q CB -0.397 28.647 28.738 0.510 0.000 0.904 342 Q HN 0.301 nan 8.270 nan 0.000 0.420 343 K N -0.160 120.238 120.400 -0.003 0.000 2.097 343 K HA -0.128 4.192 4.320 0.000 0.000 0.205 343 K C 1.876 178.371 176.600 -0.176 0.000 1.050 343 K CA 1.241 57.484 56.287 -0.074 0.000 0.938 343 K CB -0.146 32.311 32.500 -0.071 0.000 0.718 343 K HN 0.319 nan 8.250 nan 0.000 0.442 344 D N 1.088 121.270 120.400 -0.363 0.000 2.097 344 D HA -0.146 4.494 4.640 0.000 0.000 0.195 344 D C 1.744 177.916 176.300 -0.214 0.000 0.989 344 D CA 0.637 54.380 54.000 -0.430 0.000 0.827 344 D CB 0.043 40.348 40.800 -0.824 0.000 0.966 344 D HN -0.035 nan 8.370 nan 0.000 0.456 345 L N 0.077 121.236 121.223 -0.107 0.000 2.093 345 L HA -0.092 4.248 4.340 0.000 0.000 0.208 345 L C 2.138 178.996 176.870 -0.020 0.000 1.085 345 L CA 1.613 56.439 54.840 -0.024 0.000 0.755 345 L CB -0.813 41.294 42.059 0.081 0.000 0.904 345 L HN 0.002 nan 8.230 nan 0.000 0.435 346 T N -0.496 114.047 114.554 -0.017 0.000 2.759 346 T HA -0.230 4.120 4.350 0.000 0.000 0.269 346 T C 1.992 176.674 174.700 -0.029 0.000 1.042 346 T CA 1.617 63.708 62.100 -0.015 0.000 1.140 346 T CB -0.293 68.571 68.868 -0.007 0.000 0.864 346 T HN 0.363 nan 8.240 nan 0.000 0.455 347 R N 0.720 121.188 120.500 -0.053 0.000 2.073 347 R HA -0.077 4.263 4.340 0.000 0.000 0.234 347 R C 2.334 178.607 176.300 -0.044 0.000 1.134 347 R CA 1.296 57.364 56.100 -0.052 0.000 0.952 347 R CB -0.538 29.717 30.300 -0.075 0.000 0.850 347 R HN 0.263 nan 8.270 nan 0.000 0.433 348 V N 1.460 121.342 119.914 -0.055 0.000 2.343 348 V HA -0.288 3.832 4.120 0.000 0.000 0.247 348 V C 2.488 178.573 176.094 -0.015 0.000 1.051 348 V CA 2.034 64.309 62.300 -0.042 0.000 1.036 348 V CB -0.429 31.358 31.823 -0.060 0.000 0.654 348 V HN 0.384 nan 8.190 nan 0.000 0.451 349 M N -0.611 118.983 119.600 -0.010 0.000 2.117 349 M HA -0.239 4.241 4.480 0.000 0.000 0.262 349 M C 2.377 178.679 176.300 0.003 0.000 1.065 349 M CA 2.053 57.355 55.300 0.003 0.000 1.114 349 M CB -0.420 32.183 32.600 0.004 0.000 1.361 349 M HN 0.312 nan 8.290 nan 0.000 0.408 350 Q N 0.962 120.760 119.800 -0.004 0.000 2.050 350 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 350 Q C 1.715 177.716 176.000 0.001 0.000 0.980 350 Q CA 1.733 57.534 55.803 -0.003 0.000 0.840 350 Q CB -0.374 28.359 28.738 -0.009 0.000 0.898 350 Q HN 0.544 nan 8.270 nan 0.000 0.424 351 L N -0.119 121.103 121.223 -0.002 0.000 2.217 351 L HA -0.043 4.297 4.340 0.000 0.000 0.211 351 L C 2.048 178.930 176.870 0.020 0.000 1.107 351 L CA 1.515 56.357 54.840 0.003 0.000 0.783 351 L CB -0.584 41.471 42.059 -0.007 0.000 0.919 351 L HN 0.394 nan 8.230 nan 0.000 0.442 352 T N -4.049 110.520 114.554 0.026 0.000 3.081 352 T HA 0.217 4.567 4.350 0.000 0.000 0.250 352 T C 1.357 176.082 174.700 0.043 0.000 1.100 352 T CA 0.417 62.546 62.100 0.049 0.000 1.038 352 T CB 0.487 69.389 68.868 0.057 0.000 0.962 352 T HN 0.412 nan 8.240 nan 0.000 0.516 353 G N 1.239 110.055 108.800 0.027 0.000 2.182 353 G HA2 -0.213 3.747 3.960 0.000 0.000 0.248 353 G HA3 -0.213 3.747 3.960 0.000 0.000 0.248 353 G C -0.070 174.843 174.900 0.021 0.000 1.042 353 G CA -0.041 45.072 45.100 0.021 0.000 0.775 353 G HN 0.741 nan 8.290 nan 0.000 0.501 354 S N -0.149 115.563 115.700 0.021 0.000 2.422 354 S HA 0.466 4.936 4.470 0.000 0.000 0.308 354 S C 0.939 175.547 174.600 0.013 0.000 1.097 354 S CA -0.201 58.011 58.200 0.020 0.000 1.099 354 S CB 1.887 65.102 63.200 0.025 0.000 0.976 354 S HN 0.406 nan 8.310 nan 0.000 0.471 355 Q N 3.045 122.851 119.800 0.011 0.000 2.123 355 Q HA -0.041 4.299 4.340 0.000 0.000 0.199 355 Q C 0.285 176.288 176.000 0.005 0.000 0.966 355 Q CA 1.651 57.458 55.803 0.006 0.000 0.845 355 Q CB 0.088 28.830 28.738 0.005 0.000 0.907 355 Q HN 0.866 nan 8.270 nan 0.000 0.439 356 N N -3.570 115.135 118.700 0.008 0.000 2.774 356 N HA 0.160 4.900 4.740 0.000 0.000 0.264 356 N C 0.037 175.553 175.510 0.010 0.000 1.415 356 N CA -0.183 52.870 53.050 0.005 0.000 0.815 356 N CB 0.447 38.936 38.487 0.003 0.000 1.514 356 N HN -0.201 nan 8.380 nan 0.000 0.523 357 V N -0.306 119.612 119.914 0.007 0.000 2.392 357 V HA -0.188 3.932 4.120 0.000 0.000 0.249 357 V C 2.191 178.298 176.094 0.022 0.000 1.059 357 V CA 2.263 64.571 62.300 0.012 0.000 1.051 357 V CB -0.879 30.946 31.823 0.003 0.000 0.658 357 V HN 0.828 nan 8.190 nan 0.000 0.455 358 E N 0.251 120.463 120.200 0.020 0.000 2.150 358 E HA -0.212 4.139 4.350 0.000 0.000 0.193 358 E C 1.785 178.401 176.600 0.027 0.000 0.985 358 E CA 1.286 57.701 56.400 0.024 0.000 0.814 358 E CB -0.224 29.488 29.700 0.020 0.000 0.752 358 E HN 0.576 nan 8.360 nan 0.000 0.466 359 D N -0.275 120.140 120.400 0.025 0.000 2.149 359 D HA -0.157 4.483 4.640 0.000 0.000 0.198 359 D C 1.700 178.022 176.300 0.037 0.000 0.990 359 D CA 0.577 54.594 54.000 0.028 0.000 0.839 359 D CB -0.159 40.655 40.800 0.023 0.000 0.948 359 D HN 0.182 nan 8.370 nan 0.000 0.460 360 L N 1.098 122.344 121.223 0.038 0.000 2.046 360 L HA -0.125 4.215 4.340 0.000 0.000 0.208 360 L C 1.902 178.807 176.870 0.058 0.000 1.077 360 L CA 1.669 56.537 54.840 0.047 0.000 0.747 360 L CB -0.459 41.625 42.059 0.042 0.000 0.896 360 L HN -0.045 nan 8.230 nan 0.000 0.432 361 K N -1.259 119.173 120.400 0.053 0.000 2.515 361 K HA -0.008 4.312 4.320 0.000 0.000 0.196 361 K C 1.511 178.146 176.600 0.057 0.000 1.038 361 K CA 0.813 57.134 56.287 0.057 0.000 0.967 361 K CB -0.266 32.264 32.500 0.050 0.000 0.780 361 K HN 0.438 nan 8.250 nan 0.000 0.483 362 G N 0.455 109.288 108.800 0.054 0.000 3.324 362 G HA2 0.153 4.113 3.960 0.000 0.000 0.251 362 G HA3 0.153 4.113 3.960 0.000 0.000 0.251 362 G C 0.172 175.111 174.900 0.064 0.000 1.072 362 G CA -0.415 44.717 45.100 0.052 0.000 0.787 362 G HN 0.002 nan 8.290 nan 0.000 0.537 363 L N 1.533 122.805 121.223 0.081 0.000 2.456 363 L HA 0.179 4.519 4.340 0.000 0.000 0.272 363 L C -0.285 176.665 176.870 0.134 0.000 1.189 363 L CA -0.517 54.387 54.840 0.106 0.000 0.846 363 L CB 0.628 42.760 42.059 0.121 0.000 1.111 363 L HN 0.026 nan 8.230 nan 0.000 0.475 364 D N 3.803 124.298 120.400 0.159 0.000 2.389 364 D HA 0.358 4.999 4.640 0.000 0.000 0.247 364 D C -0.217 176.295 176.300 0.353 0.000 1.128 364 D CA 0.170 54.301 54.000 0.219 0.000 0.884 364 D CB 1.242 42.144 40.800 0.169 0.000 1.194 364 D HN 0.228 nan 8.370 nan 0.000 0.441 365 L N 2.057 123.461 121.223 0.302 0.000 2.329 365 L HA 0.377 4.717 4.340 0.000 0.000 0.279 365 L C -0.085 176.943 176.870 0.264 0.000 1.014 365 L CA -1.141 53.858 54.840 0.265 0.000 0.814 365 L CB 1.488 43.675 42.059 0.214 0.000 1.257 365 L HN 0.257 nan 8.230 nan 0.000 0.424 366 F N 2.357 122.269 119.950 -0.064 0.000 2.438 366 F HA 0.191 4.718 4.527 0.000 0.000 0.356 366 F C 0.348 176.165 175.800 0.029 0.000 1.099 366 F CA -0.373 57.568 58.000 -0.098 0.000 1.185 366 F CB 0.512 39.251 39.000 -0.436 0.000 1.115 366 F HN 0.405 nan 8.300 nan 0.000 0.526 367 D N 4.465 124.594 120.400 -0.452 0.000 2.348 367 D HA 0.044 4.684 4.640 0.000 0.000 0.253 367 D C -0.525 175.592 176.300 -0.306 0.000 1.161 367 D CA 0.264 54.095 54.000 -0.282 0.000 0.876 367 D CB 0.693 41.336 40.800 -0.261 0.000 1.160 367 D HN 0.458 nan 8.370 nan 0.000 0.459 368 N N 3.210 121.943 118.700 0.055 0.000 2.707 368 N HA 0.211 4.952 4.740 0.000 0.000 0.235 368 N C -2.010 173.496 175.510 -0.007 0.000 1.028 368 N CA -1.819 51.347 53.050 0.194 0.000 0.906 368 N CB 1.280 40.044 38.487 0.461 0.000 1.131 368 N HN 0.035 nan 8.380 nan 0.000 0.509 369 P HA -0.033 nan 4.420 nan 0.000 0.237 369 P C 0.313 177.374 177.300 -0.399 0.000 1.178 369 P CA 0.713 63.598 63.100 -0.359 0.000 0.766 369 P CB 0.068 31.483 31.700 -0.474 0.000 0.876 370 Y N 0.436 120.694 120.300 -0.071 0.000 2.395 370 Y HA 0.219 4.769 4.550 0.000 0.000 0.293 370 Y C 2.036 177.954 175.900 0.030 0.000 1.123 370 Y CA 0.926 58.982 58.100 -0.073 0.000 1.227 370 Y CB -0.898 37.422 38.460 -0.235 0.000 1.012 370 Y HN 0.093 nan 8.280 nan 0.000 0.552 371 G N -0.255 108.676 108.800 0.218 0.000 2.584 371 G HA2 -0.390 3.571 3.960 0.000 0.000 0.229 371 G HA3 -0.390 3.571 3.960 0.000 0.000 0.229 371 G C 0.428 175.565 174.900 0.396 0.000 1.320 371 G CA 0.219 45.495 45.100 0.292 0.000 0.891 371 G HN 0.217 nan 8.290 nan 0.000 0.573 372 Y N 1.294 121.749 120.300 0.259 0.000 2.163 372 Y HA 0.026 4.576 4.550 0.000 0.000 0.288 372 Y C 2.991 179.013 175.900 0.203 0.000 1.136 372 Y CA 2.643 60.869 58.100 0.211 0.000 1.147 372 Y CB 0.028 38.570 38.460 0.137 0.000 0.987 372 Y HN 0.471 nan 8.280 nan 0.000 0.509 373 E N -0.737 119.606 120.200 0.238 0.000 2.418 373 E HA -0.134 4.217 4.350 0.000 0.000 0.197 373 E C -0.188 176.514 176.600 0.170 0.000 1.026 373 E CA 0.680 57.171 56.400 0.152 0.000 0.862 373 E CB -0.565 29.239 29.700 0.174 0.000 0.799 373 E HN 0.457 nan 8.360 nan 0.000 0.518 374 Y N 0.000 120.322 120.300 0.037 0.000 2.660 374 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 374 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 374 Y CB 0.000 38.418 38.460 -0.070 0.000 1.050 374 Y HN 0.000 nan 8.280 nan 0.000 0.758