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 2i9u_1_A DATA FIRST_RESID 9 DATA SEQUENCE NLKIFKGNLI FTKTSDKFTI MKDSYIVVID GKIASVSSNL PDKYKGNPII DATA SEQUENCE DFRNNIIIPG MNDLHAHASQ YKNLGIGMDK ELLPWLNNYT FPEEAKFLNV DATA SEQUENCE DYAKKTYGRL IKDLIKNGTT RVALFATLHK DSTIELFNML IKSGIGAYVG DATA SEQUENCE KVNMDYNCPD YLTENYITSL NDTEEIILKY KDKSNIVKPI ITPRFVPSCS DATA SEQUENCE NELMDGLGKL SYKYRLPVQS HLSENLDEIA VVKSLHKKSN FYGEVYDKFG DATA SEQUENCE LFGNTPTLMA HCIHSSKEEI NLIKRNNVTI VHCPTSNFNL GSGMMPVRKY DATA SEQUENCE LNLGINVVLG SDISAGHTCS LFKVIAYAIQ NSKIKWQESG KKDMFLSTSE DATA SEQUENCE AFYMATKKGG SFFGKVGSFE EGYDFDALVI NDSNLYPEDY DLTERLERFI DATA SEQUENCE YLGDDRNIMK RYVCGNEIF 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.495 175.510 -0.026 0.000 1.280 9 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 9 N CB 0.000 38.495 38.487 0.013 0.000 1.341 10 L N 2.168 123.359 121.223 -0.053 0.000 2.362 10 L HA 0.694 5.034 4.340 0.000 0.000 0.275 10 L C -1.042 175.723 176.870 -0.175 0.000 0.998 10 L CA -0.495 54.281 54.840 -0.106 0.000 0.820 10 L CB 1.104 43.113 42.059 -0.084 0.000 1.270 10 L HN 0.316 nan 8.230 nan 0.000 0.415 11 K N 6.124 126.361 120.400 -0.273 0.000 2.422 11 K HA 0.609 4.929 4.320 0.000 0.000 0.251 11 K C -1.466 174.742 176.600 -0.653 0.000 0.933 11 K CA -0.623 55.382 56.287 -0.471 0.000 0.798 11 K CB 2.824 35.016 32.500 -0.514 0.000 1.238 11 K HN 0.505 nan 8.250 nan 0.000 0.428 12 I N 2.983 123.110 120.570 -0.738 0.000 2.436 12 I HA 0.391 4.561 4.170 0.000 0.000 0.289 12 I C -1.066 174.608 176.117 -0.739 0.000 1.010 12 I CA -0.798 60.146 61.300 -0.593 0.000 1.098 12 I CB 0.958 38.771 38.000 -0.312 0.000 1.266 12 I HN 0.375 nan 8.210 nan 0.000 0.434 13 F N 5.123 124.907 119.950 -0.277 0.000 2.469 13 F HA 0.545 5.072 4.527 0.000 0.000 0.332 13 F C 0.147 175.840 175.800 -0.179 0.000 1.103 13 F CA -0.711 57.149 58.000 -0.232 0.000 0.979 13 F CB 1.707 40.584 39.000 -0.205 0.000 1.137 13 F HN 0.278 nan 8.300 nan 0.000 0.463 14 K N 1.936 122.307 120.400 -0.048 0.000 2.378 14 K HA 0.836 5.156 4.320 0.000 0.000 0.252 14 K C -0.540 176.040 176.600 -0.033 0.000 0.931 14 K CA -0.482 55.671 56.287 -0.223 0.000 0.794 14 K CB 1.999 34.227 32.500 -0.453 0.000 1.181 14 K HN 0.911 nan 8.250 nan 0.000 0.425 15 G N 1.931 110.701 108.800 -0.050 0.000 2.321 15 G HA2 0.080 4.040 3.960 0.000 0.000 0.296 15 G HA3 0.080 4.040 3.960 0.000 0.000 0.296 15 G C -1.747 173.170 174.900 0.029 0.000 1.287 15 G CA -1.116 44.019 45.100 0.058 0.000 0.846 15 G HN 0.640 nan 8.290 nan 0.000 0.508 16 N N 0.669 119.400 118.700 0.052 0.000 2.415 16 N HA 0.465 5.205 4.740 0.000 0.000 0.246 16 N C -0.123 175.452 175.510 0.107 0.000 1.078 16 N CA -0.277 52.806 53.050 0.056 0.000 0.942 16 N CB 0.999 39.504 38.487 0.030 0.000 1.140 16 N HN 0.342 nan 8.380 nan 0.000 0.501 17 L N 3.372 124.698 121.223 0.172 0.000 2.312 17 L HA 0.540 4.880 4.340 0.000 0.000 0.281 17 L C -0.130 176.963 176.870 0.370 0.000 1.070 17 L CA -0.502 54.541 54.840 0.338 0.000 0.805 17 L CB 0.624 42.934 42.059 0.419 0.000 1.174 17 L HN 0.391 nan 8.230 nan 0.000 0.434 18 I N 4.161 124.988 120.570 0.428 0.000 2.512 18 I HA 0.503 4.673 4.170 0.000 0.000 0.287 18 I C -0.719 175.654 176.117 0.427 0.000 1.069 18 I CA -0.395 61.049 61.300 0.239 0.000 1.056 18 I CB 1.642 39.591 38.000 -0.086 0.000 1.229 18 I HN 0.558 nan 8.210 nan 0.000 0.429 19 F N 2.307 122.358 119.950 0.167 0.000 2.779 19 F HA 0.772 5.299 4.527 0.000 0.000 0.316 19 F C -0.896 175.075 175.800 0.284 0.000 1.164 19 F CA -0.952 57.169 58.000 0.201 0.000 0.924 19 F CB 1.795 40.714 39.000 -0.135 0.000 1.348 19 F HN 0.277 nan 8.300 nan 0.000 0.467 20 T N -1.651 113.130 114.554 0.379 0.000 2.864 20 T HA 0.410 4.760 4.350 0.000 0.000 0.299 20 T C -0.264 174.594 174.700 0.264 0.000 1.011 20 T CA -0.844 61.381 62.100 0.209 0.000 0.975 20 T CB 1.651 70.707 68.868 0.312 0.000 0.962 20 T HN 0.825 nan 8.240 nan 0.000 0.448 21 K N 1.709 122.184 120.400 0.125 0.000 2.167 21 K HA 0.099 4.419 4.320 0.000 0.000 0.203 21 K C 1.084 177.785 176.600 0.168 0.000 1.052 21 K CA 0.836 57.228 56.287 0.175 0.000 0.956 21 K CB 0.146 32.712 32.500 0.111 0.000 0.735 21 K HN 0.834 nan 8.250 nan 0.000 0.451 22 T N -2.947 111.611 114.554 0.007 0.000 2.887 22 T HA 0.162 4.512 4.350 0.000 0.000 0.292 22 T C 0.910 175.285 174.700 -0.542 0.000 1.087 22 T CA -0.646 61.310 62.100 -0.240 0.000 1.009 22 T CB 1.732 70.495 68.868 -0.176 0.000 1.203 22 T HN -0.016 nan 8.240 nan 0.000 0.518 23 S N -0.075 115.033 115.700 -0.986 0.000 2.461 23 S HA -0.105 4.365 4.470 0.000 0.000 0.228 23 S C 1.396 175.764 174.600 -0.385 0.000 1.005 23 S CA 0.935 58.647 58.200 -0.814 0.000 0.942 23 S CB -0.692 62.020 63.200 -0.814 0.000 0.776 23 S HN 0.868 nan 8.310 nan 0.000 0.514 24 D N 2.028 122.241 120.400 -0.312 0.000 2.312 24 D HA -0.041 4.599 4.640 0.000 0.000 0.211 24 D C 0.680 176.850 176.300 -0.216 0.000 0.964 24 D CA 0.561 54.428 54.000 -0.220 0.000 0.877 24 D CB -0.130 40.570 40.800 -0.165 0.000 0.924 24 D HN 0.763 nan 8.370 nan 0.000 0.515 25 K N -1.316 118.932 120.400 -0.253 0.000 2.575 25 K HA 0.407 4.727 4.320 0.000 0.000 0.279 25 K C -1.522 174.912 176.600 -0.278 0.000 0.969 25 K CA -0.916 55.229 56.287 -0.237 0.000 0.868 25 K CB 0.811 33.242 32.500 -0.115 0.000 1.457 25 K HN -0.253 nan 8.250 nan 0.000 0.426 26 F N 0.980 120.866 119.950 -0.108 0.000 2.375 26 F HA 0.329 4.856 4.527 0.000 0.000 0.333 26 F C 0.454 176.116 175.800 -0.229 0.000 1.104 26 F CA -0.013 57.887 58.000 -0.167 0.000 1.149 26 F CB 1.973 40.869 39.000 -0.173 0.000 1.190 26 F HN 0.411 nan 8.300 nan 0.000 0.533 27 T N 4.655 119.093 114.554 -0.194 0.000 2.758 27 T HA 0.602 4.952 4.350 0.000 0.000 0.285 27 T C -0.248 174.286 174.700 -0.276 0.000 0.981 27 T CA -0.363 61.500 62.100 -0.396 0.000 0.965 27 T CB 0.300 68.576 68.868 -0.986 0.000 0.927 27 T HN 0.262 nan 8.240 nan 0.000 0.448 28 I N 4.061 124.575 120.570 -0.093 0.000 2.436 28 I HA 0.453 4.623 4.170 0.000 0.000 0.289 28 I C -0.336 175.816 176.117 0.058 0.000 1.010 28 I CA -0.677 60.621 61.300 -0.003 0.000 1.098 28 I CB 1.736 39.727 38.000 -0.015 0.000 1.266 28 I HN 0.425 nan 8.210 nan 0.000 0.434 29 M N 6.287 125.964 119.600 0.128 0.000 2.007 29 M HA 0.375 4.855 4.480 0.000 0.000 0.285 29 M C -0.739 175.621 176.300 0.099 0.000 0.893 29 M CA -0.636 54.746 55.300 0.136 0.000 0.925 29 M CB 1.527 34.260 32.600 0.220 0.000 1.568 29 M HN 0.404 nan 8.290 nan 0.000 0.414 30 K N 2.055 122.492 120.400 0.062 0.000 2.436 30 K HA 0.046 4.367 4.320 0.000 0.000 0.275 30 K C 0.021 176.633 176.600 0.020 0.000 0.999 30 K CA -0.044 56.266 56.287 0.037 0.000 0.980 30 K CB 0.348 32.865 32.500 0.029 0.000 0.919 30 K HN 0.615 nan 8.250 nan 0.000 0.484 31 D N 1.152 121.544 120.400 -0.013 0.000 2.730 31 D HA -0.174 4.466 4.640 0.000 0.000 0.227 31 D C -0.704 175.502 176.300 -0.156 0.000 1.196 31 D CA 0.955 54.906 54.000 -0.082 0.000 0.620 31 D CB -0.828 39.942 40.800 -0.049 0.000 1.012 31 D HN 0.345 nan 8.370 nan 0.000 0.411 32 S N -0.727 114.899 115.700 -0.123 0.000 2.722 32 S HA 0.615 5.085 4.470 0.000 0.000 0.292 32 S C -0.072 174.374 174.600 -0.257 0.000 1.135 32 S CA -0.659 57.487 58.200 -0.090 0.000 1.003 32 S CB 1.167 64.413 63.200 0.077 0.000 1.067 32 S HN 0.149 nan 8.310 nan 0.000 0.546 33 Y N 0.413 120.720 120.300 0.012 0.000 2.409 33 Y HA 0.601 5.152 4.550 0.000 0.000 0.339 33 Y C -0.014 175.837 175.900 -0.082 0.000 1.033 33 Y CA -0.715 57.362 58.100 -0.037 0.000 1.094 33 Y CB 0.886 39.316 38.460 -0.050 0.000 1.210 33 Y HN 0.358 nan 8.280 nan 0.000 0.456 34 I N 3.639 124.206 120.570 -0.004 0.000 2.410 34 I HA 0.324 4.495 4.170 0.000 0.000 0.286 34 I C -1.144 174.836 176.117 -0.227 0.000 1.009 34 I CA -0.909 60.299 61.300 -0.154 0.000 1.111 34 I CB 1.524 39.329 38.000 -0.326 0.000 1.262 34 I HN 0.268 nan 8.210 nan 0.000 0.443 35 V N 7.411 127.159 119.914 -0.277 0.000 2.383 35 V HA 0.327 4.447 4.120 0.000 0.000 0.275 35 V C 0.067 175.949 176.094 -0.354 0.000 1.036 35 V CA -0.571 61.474 62.300 -0.425 0.000 0.889 35 V CB 1.661 33.040 31.823 -0.739 0.000 0.985 35 V HN 0.382 nan 8.190 nan 0.000 0.459 36 V N 6.935 126.643 119.914 -0.344 0.000 2.417 36 V HA 0.534 4.654 4.120 0.000 0.000 0.291 36 V C -0.184 175.816 176.094 -0.156 0.000 1.024 36 V CA -0.398 61.767 62.300 -0.225 0.000 0.861 36 V CB 1.728 33.421 31.823 -0.216 0.000 0.985 36 V HN 0.680 nan 8.190 nan 0.000 0.436 37 I N 3.535 124.056 120.570 -0.082 0.000 2.418 37 I HA 0.445 4.615 4.170 0.000 0.000 0.287 37 I C -0.270 175.849 176.117 0.003 0.000 1.008 37 I CA -0.502 60.773 61.300 -0.041 0.000 1.104 37 I CB 1.698 39.686 38.000 -0.021 0.000 1.264 37 I HN 0.602 nan 8.210 nan 0.000 0.438 38 D N 5.136 125.543 120.400 0.012 0.000 2.772 38 D HA -0.185 4.455 4.640 0.000 0.000 0.233 38 D C 1.104 177.435 176.300 0.050 0.000 1.143 38 D CA 1.829 55.848 54.000 0.031 0.000 0.700 38 D CB -0.955 39.862 40.800 0.028 0.000 1.076 38 D HN 1.121 nan 8.370 nan 0.000 0.430 39 G N -1.258 107.582 108.800 0.067 0.000 2.205 39 G HA2 -0.378 3.583 3.960 0.000 0.000 0.261 39 G HA3 -0.378 3.583 3.960 0.000 0.000 0.261 39 G C 0.341 175.317 174.900 0.126 0.000 0.980 39 G CA 0.719 45.884 45.100 0.109 0.000 0.632 39 G HN 0.514 nan 8.290 nan 0.000 0.533 40 K N 0.011 120.464 120.400 0.087 0.000 2.203 40 K HA 0.645 4.965 4.320 0.000 0.000 0.251 40 K C 0.304 176.950 176.600 0.076 0.000 0.944 40 K CA -1.055 55.294 56.287 0.103 0.000 0.829 40 K CB 1.975 34.522 32.500 0.078 0.000 1.125 40 K HN 0.171 nan 8.250 nan 0.000 0.430 41 I N 2.408 123.049 120.570 0.119 0.000 2.587 41 I HA -0.097 4.073 4.170 0.000 0.000 0.284 41 I C 1.029 177.173 176.117 0.045 0.000 1.134 41 I CA 0.368 61.703 61.300 0.058 0.000 1.410 41 I CB 0.978 39.051 38.000 0.122 0.000 1.392 41 I HN 0.846 nan 8.210 nan 0.000 0.545 42 A N 4.553 127.360 122.820 -0.020 0.000 2.035 42 A HA 0.195 4.516 4.320 0.000 0.000 0.208 42 A C 0.847 178.450 177.584 0.032 0.000 1.206 42 A CA 0.337 52.382 52.037 0.013 0.000 0.773 42 A CB 0.403 19.395 19.000 -0.013 0.000 0.878 42 A HN 0.602 nan 8.150 nan 0.000 0.469 43 S N -0.873 114.810 115.700 -0.029 0.000 2.543 43 S HA 0.554 5.024 4.470 0.000 0.000 0.271 43 S C -1.860 172.736 174.600 -0.007 0.000 1.148 43 S CA -0.383 57.828 58.200 0.018 0.000 0.914 43 S CB 1.677 64.918 63.200 0.070 0.000 1.096 43 S HN 0.409 nan 8.310 nan 0.000 0.471 44 V N 4.285 124.227 119.914 0.047 0.000 2.447 44 V HA 0.798 4.918 4.120 0.000 0.000 0.292 44 V C -0.456 175.708 176.094 0.116 0.000 1.021 44 V CA -0.341 61.994 62.300 0.058 0.000 0.850 44 V CB 1.038 32.894 31.823 0.055 0.000 1.005 44 V HN 1.041 nan 8.190 nan 0.000 0.426 45 S N 1.938 117.722 115.700 0.140 0.000 2.588 45 S HA 0.434 4.905 4.470 0.000 0.000 0.269 45 S C 0.626 175.352 174.600 0.209 0.000 1.157 45 S CA 0.003 58.298 58.200 0.158 0.000 0.824 45 S CB 1.789 65.066 63.200 0.128 0.000 1.126 45 S HN 0.812 nan 8.310 nan 0.000 0.464 46 S N 0.473 116.282 115.700 0.182 0.000 2.489 46 S HA 0.150 4.620 4.470 0.000 0.000 0.228 46 S C 0.296 175.057 174.600 0.268 0.000 0.995 46 S CA 0.088 58.405 58.200 0.195 0.000 0.934 46 S CB -0.704 62.575 63.200 0.132 0.000 0.771 46 S HN 0.664 nan 8.310 nan 0.000 0.522 47 N N 1.294 120.115 118.700 0.201 0.000 2.296 47 N HA 0.384 5.124 4.740 0.000 0.000 0.294 47 N C -1.638 173.828 175.510 -0.073 0.000 1.033 47 N CA -0.601 52.508 53.050 0.097 0.000 0.839 47 N CB 1.946 40.461 38.487 0.046 0.000 1.395 47 N HN 0.152 nan 8.380 nan 0.000 0.479 48 L N 3.824 124.772 121.223 -0.458 0.000 2.477 48 L HA 0.312 4.653 4.340 0.000 0.000 0.272 48 L C -2.126 174.632 176.870 -0.186 0.000 1.157 48 L CA -0.900 53.616 54.840 -0.541 0.000 0.889 48 L CB -0.108 41.378 42.059 -0.954 0.000 1.158 48 L HN 0.387 nan 8.230 nan 0.000 0.473 49 P HA 0.047 nan 4.420 nan 0.000 0.266 49 P C 0.028 177.279 177.300 -0.082 0.000 1.195 49 P CA -0.090 63.001 63.100 -0.015 0.000 0.768 49 P CB 0.529 32.267 31.700 0.064 0.000 0.838 50 D N 2.511 122.843 120.400 -0.114 0.000 2.178 50 D HA -0.160 4.481 4.640 0.000 0.000 0.201 50 D C 1.472 177.668 176.300 -0.173 0.000 0.980 50 D CA 1.210 55.138 54.000 -0.120 0.000 0.842 50 D CB 0.028 40.770 40.800 -0.097 0.000 0.948 50 D HN 0.595 nan 8.370 nan 0.000 0.472 51 K N -0.050 120.169 120.400 -0.303 0.000 2.519 51 K HA -0.142 4.178 4.320 0.000 0.000 0.196 51 K C 0.772 177.068 176.600 -0.507 0.000 1.041 51 K CA 0.962 56.985 56.287 -0.441 0.000 0.954 51 K CB -0.155 31.981 32.500 -0.607 0.000 0.774 51 K HN 0.219 nan 8.250 nan 0.000 0.480 52 Y N 1.230 121.477 120.300 -0.088 0.000 2.500 52 Y HA 0.264 4.814 4.550 0.000 0.000 0.246 52 Y C 0.481 176.315 175.900 -0.110 0.000 1.146 52 Y CA -1.116 56.924 58.100 -0.100 0.000 1.230 52 Y CB 0.308 38.697 38.460 -0.118 0.000 1.214 52 Y HN -0.047 nan 8.280 nan 0.000 0.526 53 K N 0.438 120.836 120.400 -0.005 0.000 2.440 53 K HA 0.263 4.583 4.320 0.000 0.000 0.270 53 K C 1.344 177.929 176.600 -0.026 0.000 0.980 53 K CA 1.357 57.622 56.287 -0.036 0.000 0.953 53 K CB 0.077 32.542 32.500 -0.057 0.000 0.925 53 K HN 0.476 nan 8.250 nan 0.000 0.497 54 G N 1.779 110.560 108.800 -0.032 0.000 2.241 54 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 54 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 54 G C -0.078 174.804 174.900 -0.030 0.000 0.998 54 G CA 0.025 45.108 45.100 -0.029 0.000 0.621 54 G HN 0.688 nan 8.290 nan 0.000 0.519 55 N N 1.816 120.498 118.700 -0.029 0.000 2.515 55 N HA 0.489 5.229 4.740 0.000 0.000 0.279 55 N C -2.507 172.961 175.510 -0.071 0.000 1.164 55 N CA -0.911 52.111 53.050 -0.047 0.000 0.982 55 N CB 0.843 39.304 38.487 -0.044 0.000 1.170 55 N HN 0.099 nan 8.380 nan 0.000 0.474 56 P HA 0.241 nan 4.420 nan 0.000 0.268 56 P C -0.487 176.724 177.300 -0.149 0.000 1.205 56 P CA 0.203 63.240 63.100 -0.105 0.000 0.771 56 P CB 0.698 32.334 31.700 -0.107 0.000 0.858 57 I N 3.386 123.877 120.570 -0.132 0.000 2.389 57 I HA 0.309 4.479 4.170 0.000 0.000 0.288 57 I C 0.128 176.115 176.117 -0.216 0.000 0.999 57 I CA -0.675 60.534 61.300 -0.151 0.000 1.129 57 I CB 1.275 39.258 38.000 -0.028 0.000 1.288 57 I HN 0.155 nan 8.210 nan 0.000 0.444 58 I N 5.219 125.581 120.570 -0.346 0.000 2.278 58 I HA 0.067 4.238 4.170 0.000 0.000 0.296 58 I C -0.055 175.714 176.117 -0.580 0.000 1.121 58 I CA 0.001 61.035 61.300 -0.443 0.000 1.267 58 I CB 0.085 37.803 38.000 -0.470 0.000 1.447 58 I HN 0.502 nan 8.210 nan 0.000 0.509 59 D N 6.099 126.244 120.400 -0.426 0.000 2.339 59 D HA 0.149 4.789 4.640 0.000 0.000 0.241 59 D C 0.266 176.372 176.300 -0.324 0.000 1.183 59 D CA -0.198 53.608 54.000 -0.323 0.000 0.859 59 D CB 0.588 41.297 40.800 -0.152 0.000 1.067 59 D HN 0.234 nan 8.370 nan 0.000 0.484 60 F N 4.197 124.157 119.950 0.017 0.000 2.692 60 F HA 0.188 4.715 4.527 0.000 0.000 0.303 60 F C 1.730 177.527 175.800 -0.004 0.000 1.114 60 F CA -0.421 57.593 58.000 0.024 0.000 1.361 60 F CB -0.189 38.835 39.000 0.041 0.000 1.063 60 F HN 0.209 nan 8.300 nan 0.000 0.550 61 R N -0.299 120.255 120.500 0.091 0.000 3.853 61 R HA -0.380 3.960 4.340 0.000 0.000 0.440 61 R C 1.124 177.454 176.300 0.050 0.000 0.241 61 R CA 1.576 57.706 56.100 0.050 0.000 1.395 61 R CB -1.678 28.651 30.300 0.048 0.000 0.984 61 R HN 0.315 nan 8.270 nan 0.000 0.570 62 N N 2.284 121.007 118.700 0.040 0.000 2.461 62 N HA 0.010 4.750 4.740 0.000 0.000 0.188 62 N C -0.200 175.322 175.510 0.020 0.000 1.134 62 N CA 0.514 53.580 53.050 0.025 0.000 0.878 62 N CB -0.145 38.353 38.487 0.017 0.000 0.972 62 N HN 0.304 nan 8.380 nan 0.000 0.456 63 N N -0.604 118.119 118.700 0.038 0.000 2.399 63 N HA 0.188 4.929 4.740 0.000 0.000 0.250 63 N C -0.501 174.999 175.510 -0.016 0.000 1.272 63 N CA -0.045 53.003 53.050 -0.004 0.000 0.928 63 N CB 1.161 39.649 38.487 0.002 0.000 1.158 63 N HN 0.073 nan 8.380 nan 0.000 0.463 64 I N 1.394 121.916 120.570 -0.081 0.000 2.392 64 I HA 0.317 4.487 4.170 0.000 0.000 0.295 64 I C -0.387 175.687 176.117 -0.071 0.000 0.985 64 I CA -0.449 60.812 61.300 -0.065 0.000 1.221 64 I CB 1.011 38.944 38.000 -0.111 0.000 1.366 64 I HN 0.272 nan 8.210 nan 0.000 0.467 65 I N 7.272 127.862 120.570 0.034 0.000 2.389 65 I HA 0.473 4.643 4.170 0.000 0.000 0.288 65 I C -0.311 175.992 176.117 0.310 0.000 0.999 65 I CA -0.552 60.799 61.300 0.084 0.000 1.129 65 I CB 1.339 39.388 38.000 0.081 0.000 1.288 65 I HN 0.455 nan 8.210 nan 0.000 0.444 66 I N 3.962 124.712 120.570 0.299 0.000 3.042 66 I HA 0.721 4.891 4.170 0.000 0.000 0.310 66 I C -2.899 173.363 176.117 0.241 0.000 1.117 66 I CA -2.832 58.681 61.300 0.355 0.000 1.003 66 I CB 2.074 40.323 38.000 0.415 0.000 1.228 66 I HN 0.158 nan 8.210 nan 0.000 0.443 67 P HA 0.191 nan 4.420 nan 0.000 0.272 67 P C -0.032 177.202 177.300 -0.111 0.000 1.240 67 P CA 0.013 62.964 63.100 -0.249 0.000 0.791 67 P CB 0.551 31.982 31.700 -0.448 0.000 0.978 68 G N 1.377 110.086 108.800 -0.151 0.000 2.634 68 G HA2 0.362 4.322 3.960 0.000 0.000 0.255 68 G HA3 0.362 4.322 3.960 0.000 0.000 0.255 68 G C -0.278 174.486 174.900 -0.228 0.000 1.205 68 G CA -0.457 44.554 45.100 -0.148 0.000 0.884 68 G HN 0.298 nan 8.290 nan 0.000 0.549 69 M N 1.263 120.709 119.600 -0.257 0.000 2.249 69 M HA 0.238 4.718 4.480 0.000 0.000 0.351 69 M C -0.278 175.848 176.300 -0.291 0.000 1.180 69 M CA -0.372 54.713 55.300 -0.358 0.000 1.127 69 M CB 1.105 33.419 32.600 -0.476 0.000 1.546 69 M HN 0.370 nan 8.290 nan 0.000 0.461 70 N N 2.173 120.718 118.700 -0.260 0.000 2.564 70 N HA 0.146 4.886 4.740 0.000 0.000 0.248 70 N C -1.276 174.171 175.510 -0.104 0.000 0.986 70 N CA -0.367 52.575 53.050 -0.179 0.000 0.921 70 N CB 1.419 39.863 38.487 -0.072 0.000 1.136 70 N HN 0.494 nan 8.380 nan 0.000 0.509 71 D N 3.318 123.657 120.400 -0.102 0.000 2.380 71 D HA 0.095 4.735 4.640 0.000 0.000 0.230 71 D C 0.746 177.050 176.300 0.006 0.000 1.154 71 D CA -0.398 53.554 54.000 -0.080 0.000 0.859 71 D CB 0.870 41.604 40.800 -0.110 0.000 1.045 71 D HN 0.279 nan 8.370 nan 0.000 0.495 72 L N 3.479 124.692 121.223 -0.017 0.000 2.627 72 L HA 0.068 4.408 4.340 0.000 0.000 0.233 72 L C 0.078 176.928 176.870 -0.033 0.000 1.144 72 L CA 0.503 55.315 54.840 -0.046 0.000 0.892 72 L CB -1.379 40.570 42.059 -0.183 0.000 1.039 72 L HN 0.522 nan 8.230 nan 0.000 0.442 73 H N -0.247 118.729 119.070 -0.156 0.000 3.222 73 H HA 0.593 5.149 4.556 0.000 0.000 0.315 73 H C -1.424 173.795 175.328 -0.181 0.000 1.116 73 H CA -0.381 55.542 56.048 -0.208 0.000 1.511 73 H CB 0.940 30.517 29.762 -0.309 0.000 2.059 73 H HN 0.040 nan 8.280 nan 0.000 0.420 74 A N 4.206 126.657 122.820 -0.615 0.000 2.547 74 A HA 0.427 4.747 4.320 0.000 0.000 0.297 74 A C -1.547 175.787 177.584 -0.418 0.000 1.056 74 A CA -0.772 51.015 52.037 -0.417 0.000 0.688 74 A CB 1.346 20.247 19.000 -0.165 0.000 1.282 74 A HN 0.748 nan 8.150 nan 0.000 0.400 75 H N 2.527 121.482 119.070 -0.192 0.000 2.741 75 H HA 0.377 4.933 4.556 0.000 0.000 0.282 75 H C 1.375 176.736 175.328 0.055 0.000 1.122 75 H CA 0.416 56.443 56.048 -0.035 0.000 1.293 75 H CB 1.636 31.401 29.762 0.004 0.000 1.415 75 H HN 0.857 nan 8.280 nan 0.000 0.472 76 A N 3.266 126.165 122.820 0.130 0.000 1.908 76 A HA -0.217 4.103 4.320 0.000 0.000 0.218 76 A C 2.315 180.112 177.584 0.354 0.000 1.181 76 A CA 1.970 54.120 52.037 0.189 0.000 0.627 76 A CB -0.421 18.582 19.000 0.005 0.000 0.818 76 A HN 0.667 nan 8.150 nan 0.000 0.445 77 S N -1.013 114.807 115.700 0.199 0.000 2.603 77 S HA -0.066 4.404 4.470 0.000 0.000 0.229 77 S C 1.314 175.947 174.600 0.054 0.000 0.972 77 S CA 1.043 59.085 58.200 -0.264 0.000 0.935 77 S CB -0.218 62.583 63.200 -0.665 0.000 0.769 77 S HN 0.700 nan 8.310 nan 0.000 0.536 78 Q N -0.843 119.077 119.800 0.200 0.000 2.247 78 Q HA 0.252 4.592 4.340 0.000 0.000 0.204 78 Q C 0.766 176.903 176.000 0.229 0.000 0.872 78 Q CA -0.315 55.612 55.803 0.205 0.000 0.951 78 Q CB -0.110 28.726 28.738 0.163 0.000 1.099 78 Q HN 0.662 nan 8.270 nan 0.000 0.501 79 Y N 2.071 122.471 120.300 0.167 0.000 2.139 79 Y HA -0.335 4.215 4.550 0.000 0.000 0.282 79 Y C 1.815 177.784 175.900 0.115 0.000 1.179 79 Y CA 1.782 59.961 58.100 0.132 0.000 1.161 79 Y CB 0.217 38.758 38.460 0.135 0.000 0.970 79 Y HN -0.080 nan 8.280 nan 0.000 0.511 80 K N -0.254 120.229 120.400 0.138 0.000 2.147 80 K HA -0.151 4.169 4.320 0.000 0.000 0.205 80 K C 1.094 177.686 176.600 -0.013 0.000 1.049 80 K CA 1.219 57.535 56.287 0.048 0.000 0.936 80 K CB -0.233 32.379 32.500 0.187 0.000 0.722 80 K HN 0.398 nan 8.250 nan 0.000 0.446 81 N N 1.142 119.858 118.700 0.028 0.000 2.434 81 N HA -0.031 4.710 4.740 0.000 0.000 0.196 81 N C -0.082 175.421 175.510 -0.011 0.000 1.183 81 N CA 0.056 53.117 53.050 0.018 0.000 0.849 81 N CB -0.035 38.488 38.487 0.059 0.000 0.992 81 N HN 0.019 nan 8.380 nan 0.000 0.460 82 L N 0.829 121.998 121.223 -0.090 0.000 2.584 82 L HA 0.136 4.476 4.340 0.000 0.000 0.272 82 L C 1.421 178.254 176.870 -0.061 0.000 1.195 82 L CA 0.744 55.525 54.840 -0.098 0.000 0.920 82 L CB -0.409 41.501 42.059 -0.248 0.000 1.173 82 L HN 0.475 nan 8.230 nan 0.000 0.489 83 G N 4.063 112.856 108.800 -0.010 0.000 2.168 83 G HA2 -0.219 3.741 3.960 0.000 0.000 0.263 83 G HA3 -0.219 3.741 3.960 0.000 0.000 0.263 83 G C 0.255 175.128 174.900 -0.046 0.000 0.977 83 G CA 0.365 45.457 45.100 -0.013 0.000 0.659 83 G HN 0.433 nan 8.290 nan 0.000 0.533 84 I N -0.108 120.426 120.570 -0.059 0.000 2.846 84 I HA 0.634 4.805 4.170 0.000 0.000 0.307 84 I C 1.361 177.350 176.117 -0.214 0.000 1.053 84 I CA 0.090 61.326 61.300 -0.107 0.000 1.050 84 I CB 0.953 38.902 38.000 -0.084 0.000 1.239 84 I HN 1.061 nan 8.210 nan 0.000 0.439 85 G N 4.725 113.294 108.800 -0.385 0.000 2.372 85 G HA2 -0.262 3.699 3.960 0.000 0.000 0.290 85 G HA3 -0.262 3.699 3.960 0.000 0.000 0.290 85 G C 0.102 174.742 174.900 -0.434 0.000 0.965 85 G CA 0.185 44.744 45.100 -0.901 0.000 1.263 85 G HN 0.532 nan 8.290 nan 0.000 0.498 86 M N 0.392 119.892 119.600 -0.168 0.000 3.080 86 M HA 0.228 4.708 4.480 0.000 0.000 0.288 86 M C -0.012 176.271 176.300 -0.028 0.000 1.224 86 M CA -0.260 54.989 55.300 -0.085 0.000 0.787 86 M CB 0.711 33.236 32.600 -0.124 0.000 1.368 86 M HN 0.079 nan 8.290 nan 0.000 0.511 87 D N 0.539 120.979 120.400 0.067 0.000 2.479 87 D HA 0.198 4.838 4.640 0.000 0.000 0.218 87 D C 0.135 176.518 176.300 0.138 0.000 1.177 87 D CA 0.258 54.313 54.000 0.092 0.000 0.830 87 D CB 0.969 41.836 40.800 0.111 0.000 1.014 87 D HN 0.164 nan 8.370 nan 0.000 0.503 88 K N 0.657 121.169 120.400 0.186 0.000 2.482 88 K HA 0.310 4.630 4.320 0.000 0.000 0.257 88 K C -0.158 176.516 176.600 0.122 0.000 0.969 88 K CA -0.647 55.754 56.287 0.189 0.000 0.842 88 K CB 2.490 35.167 32.500 0.294 0.000 1.359 88 K HN -0.067 nan 8.250 nan 0.000 0.441 89 E N 1.020 121.279 120.200 0.099 0.000 2.374 89 E HA 0.007 4.357 4.350 0.000 0.000 0.260 89 E C 1.020 177.682 176.600 0.103 0.000 1.101 89 E CA -0.407 56.025 56.400 0.052 0.000 0.907 89 E CB 0.672 30.404 29.700 0.052 0.000 1.014 89 E HN 0.429 nan 8.360 nan 0.000 0.427 90 L N 3.944 125.190 121.223 0.037 0.000 2.012 90 L HA -0.346 3.995 4.340 0.000 0.000 0.236 90 L C 1.988 178.981 176.870 0.205 0.000 1.099 90 L CA 2.188 57.084 54.840 0.093 0.000 0.821 90 L CB -0.967 41.115 42.059 0.038 0.000 0.918 90 L HN 0.838 nan 8.230 nan 0.000 0.445 91 L N -0.933 120.385 121.223 0.159 0.000 1.971 91 L HA -0.216 4.124 4.340 0.000 0.000 0.215 91 L C 0.139 177.072 176.870 0.104 0.000 1.072 91 L CA 2.038 56.966 54.840 0.147 0.000 0.758 91 L CB -2.150 39.992 42.059 0.138 0.000 0.889 91 L HN 0.308 nan 8.230 nan 0.000 0.433 92 P HA -0.222 nan 4.420 nan 0.000 0.215 92 P C 1.196 178.554 177.300 0.097 0.000 1.153 92 P CA 1.278 64.430 63.100 0.087 0.000 0.853 92 P CB -0.137 31.622 31.700 0.099 0.000 0.788 93 W N 0.649 121.935 121.300 -0.022 0.000 2.318 93 W HA -0.211 4.449 4.660 0.000 0.000 0.313 93 W C 1.911 178.374 176.519 -0.095 0.000 1.221 93 W CA 1.578 58.935 57.345 0.020 0.000 1.266 93 W CB -1.136 28.326 29.460 0.003 0.000 1.150 93 W HN -0.202 nan 8.180 nan 0.000 0.496 94 L N 0.649 121.700 121.223 -0.288 0.000 2.013 94 L HA -0.323 4.017 4.340 0.000 0.000 0.212 94 L C 2.670 178.960 176.870 -0.967 0.000 1.073 94 L CA 1.978 56.250 54.840 -0.945 0.000 0.753 94 L CB -1.350 40.120 42.059 -0.981 0.000 0.890 94 L HN 0.173 nan 8.230 nan 0.000 0.432 95 N N -0.012 118.412 118.700 -0.460 0.000 2.289 95 N HA -0.169 4.571 4.740 0.000 0.000 0.184 95 N C 1.451 176.876 175.510 -0.140 0.000 1.016 95 N CA 1.174 54.148 53.050 -0.125 0.000 0.872 95 N CB -0.010 38.483 38.487 0.011 0.000 0.973 95 N HN 0.425 nan 8.380 nan 0.000 0.433 96 N N -0.760 117.752 118.700 -0.313 0.000 2.278 96 N HA -0.036 4.704 4.740 0.000 0.000 0.181 96 N C 0.876 175.985 175.510 -0.667 0.000 1.023 96 N CA 1.048 53.777 53.050 -0.535 0.000 0.862 96 N CB -0.136 37.868 38.487 -0.804 0.000 1.003 96 N HN 0.398 nan 8.380 nan 0.000 0.431 97 Y N 0.098 120.210 120.300 -0.315 0.000 2.664 97 Y HA 0.278 4.828 4.550 0.000 0.000 0.278 97 Y C 2.433 178.123 175.900 -0.350 0.000 1.130 97 Y CA 0.198 58.122 58.100 -0.293 0.000 1.260 97 Y CB -0.525 37.767 38.460 -0.280 0.000 1.369 97 Y HN -0.161 nan 8.280 nan 0.000 0.499 98 T N 1.404 115.644 114.554 -0.522 0.000 2.643 98 T HA -0.155 4.195 4.350 0.000 0.000 0.264 98 T C 1.730 176.391 174.700 -0.064 0.000 1.045 98 T CA 1.851 63.649 62.100 -0.503 0.000 1.155 98 T CB -0.781 67.453 68.868 -1.058 0.000 0.863 98 T HN 0.225 nan 8.240 nan 0.000 0.420 99 F N 1.212 121.112 119.950 -0.083 0.000 2.126 99 F HA -0.078 4.449 4.527 0.000 0.000 0.299 99 F C -0.452 175.512 175.800 0.273 0.000 1.096 99 F CA 0.638 58.697 58.000 0.098 0.000 1.255 99 F CB -1.390 37.665 39.000 0.093 0.000 0.997 99 F HN 0.196 nan 8.300 nan 0.000 0.479 100 P HA -0.189 nan 4.420 nan 0.000 0.217 100 P C 1.193 178.580 177.300 0.146 0.000 1.150 100 P CA 1.469 64.658 63.100 0.150 0.000 0.832 100 P CB 0.011 31.694 31.700 -0.029 0.000 0.787 101 E N 0.417 120.722 120.200 0.174 0.000 2.046 101 E HA -0.183 4.168 4.350 0.000 0.000 0.190 101 E C 1.858 178.710 176.600 0.421 0.000 0.982 101 E CA 1.505 58.049 56.400 0.239 0.000 0.800 101 E CB -0.761 29.073 29.700 0.223 0.000 0.756 101 E HN 0.220 nan 8.360 nan 0.000 0.449 102 E N -0.142 120.293 120.200 0.392 0.000 2.153 102 E HA -0.164 4.186 4.350 0.000 0.000 0.194 102 E C 1.978 178.928 176.600 0.583 0.000 0.988 102 E CA 0.816 57.484 56.400 0.447 0.000 0.811 102 E CB -0.198 29.683 29.700 0.302 0.000 0.746 102 E HN 0.374 nan 8.360 nan 0.000 0.466 103 A N 1.737 124.832 122.820 0.459 0.000 1.978 103 A HA -0.234 4.086 4.320 0.000 0.000 0.220 103 A C 1.884 179.598 177.584 0.218 0.000 1.170 103 A CA 1.391 53.682 52.037 0.423 0.000 0.636 103 A CB -0.328 18.936 19.000 0.440 0.000 0.810 103 A HN 0.078 nan 8.150 nan 0.000 0.448 104 K N -1.243 119.225 120.400 0.113 0.000 2.360 104 K HA -0.096 4.224 4.320 0.000 0.000 0.201 104 K C 0.813 177.276 176.600 -0.227 0.000 1.046 104 K CA 1.142 57.292 56.287 -0.228 0.000 0.940 104 K CB -0.330 31.771 32.500 -0.664 0.000 0.748 104 K HN 0.588 nan 8.250 nan 0.000 0.465 105 F N 0.483 120.386 119.950 -0.079 0.000 2.816 105 F HA -0.048 4.479 4.527 0.000 0.000 0.302 105 F C 1.705 177.140 175.800 -0.608 0.000 1.178 105 F CA -0.152 57.755 58.000 -0.154 0.000 1.421 105 F CB -0.040 38.992 39.000 0.053 0.000 1.114 105 F HN -0.001 nan 8.300 nan 0.000 0.573 106 L N 0.111 120.948 121.223 -0.644 0.000 2.141 106 L HA -0.089 4.251 4.340 0.000 0.000 0.209 106 L C 1.109 177.866 176.870 -0.188 0.000 1.094 106 L CA 1.451 55.977 54.840 -0.524 0.000 0.763 106 L CB -0.595 41.364 42.059 -0.166 0.000 0.908 106 L HN -0.003 nan 8.230 nan 0.000 0.437 107 N N -0.187 118.418 118.700 -0.158 0.000 2.408 107 N HA 0.022 4.762 4.740 0.000 0.000 0.257 107 N C 1.028 176.511 175.510 -0.046 0.000 1.064 107 N CA 0.158 53.160 53.050 -0.080 0.000 0.952 107 N CB 1.505 39.937 38.487 -0.091 0.000 1.093 107 N HN 0.060 nan 8.380 nan 0.000 0.490 108 V N 3.213 123.128 119.914 0.001 0.000 2.490 108 V HA -0.189 3.931 4.120 0.000 0.000 0.250 108 V C 1.694 177.796 176.094 0.012 0.000 1.061 108 V CA 1.432 63.755 62.300 0.038 0.000 1.064 108 V CB -0.294 31.568 31.823 0.065 0.000 0.670 108 V HN 0.644 nan 8.190 nan 0.000 0.461 109 D N -0.775 119.625 120.400 0.000 0.000 2.117 109 D HA -0.202 4.438 4.640 0.000 0.000 0.198 109 D C 2.000 178.270 176.300 -0.050 0.000 0.982 109 D CA 1.550 55.544 54.000 -0.010 0.000 0.828 109 D CB -0.129 40.672 40.800 0.001 0.000 0.967 109 D HN 0.566 nan 8.370 nan 0.000 0.464 110 Y N 1.900 122.073 120.300 -0.211 0.000 2.224 110 Y HA -0.143 4.407 4.550 0.000 0.000 0.289 110 Y C 2.300 177.911 175.900 -0.481 0.000 1.146 110 Y CA 1.331 59.230 58.100 -0.335 0.000 1.182 110 Y CB -0.290 37.913 38.460 -0.429 0.000 0.983 110 Y HN -0.074 nan 8.280 nan 0.000 0.524 111 A N 0.313 122.875 122.820 -0.430 0.000 1.858 111 A HA -0.195 4.125 4.320 0.000 0.000 0.216 111 A C 2.278 179.740 177.584 -0.204 0.000 1.190 111 A CA 1.918 53.690 52.037 -0.441 0.000 0.617 111 A CB -0.666 18.353 19.000 0.032 0.000 0.827 111 A HN 0.459 nan 8.150 nan 0.000 0.443 112 K N -0.403 119.970 120.400 -0.045 0.000 2.044 112 K HA -0.233 4.087 4.320 0.000 0.000 0.210 112 K C 2.285 178.854 176.600 -0.051 0.000 1.049 112 K CA 1.993 58.294 56.287 0.023 0.000 0.927 112 K CB -0.178 32.333 32.500 0.019 0.000 0.713 112 K HN 0.541 nan 8.250 nan 0.000 0.443 113 K N 0.216 120.522 120.400 -0.157 0.000 2.002 113 K HA -0.133 4.188 4.320 0.000 0.000 0.209 113 K C 1.964 178.427 176.600 -0.229 0.000 1.048 113 K CA 2.020 58.195 56.287 -0.185 0.000 0.930 113 K CB -0.082 32.282 32.500 -0.226 0.000 0.714 113 K HN 0.059 nan 8.250 nan 0.000 0.438 114 T N 0.252 114.560 114.554 -0.411 0.000 2.737 114 T HA -0.119 4.231 4.350 0.000 0.000 0.265 114 T C 1.651 176.278 174.700 -0.121 0.000 1.038 114 T CA 1.264 63.173 62.100 -0.318 0.000 1.144 114 T CB -0.421 68.145 68.868 -0.504 0.000 0.866 114 T HN 0.208 nan 8.240 nan 0.000 0.434 115 Y N 1.748 122.030 120.300 -0.030 0.000 2.333 115 Y HA 0.065 4.615 4.550 0.000 0.000 0.290 115 Y C 2.680 178.500 175.900 -0.133 0.000 1.144 115 Y CA 0.112 58.189 58.100 -0.039 0.000 1.228 115 Y CB -1.262 37.222 38.460 0.040 0.000 0.985 115 Y HN 0.268 nan 8.280 nan 0.000 0.542 116 G N -0.225 108.592 108.800 0.027 0.000 2.421 116 G HA2 -0.230 3.731 3.960 0.000 0.000 0.216 116 G HA3 -0.230 3.731 3.960 0.000 0.000 0.216 116 G C 1.865 176.692 174.900 -0.121 0.000 1.171 116 G CA 0.683 45.762 45.100 -0.036 0.000 0.775 116 G HN 0.293 nan 8.290 nan 0.000 0.543 117 R N -0.488 119.892 120.500 -0.199 0.000 2.081 117 R HA 0.011 4.351 4.340 0.000 0.000 0.235 117 R C 2.505 178.417 176.300 -0.646 0.000 1.131 117 R CA 1.153 57.062 56.100 -0.318 0.000 0.960 117 R CB -0.601 29.552 30.300 -0.246 0.000 0.856 117 R HN 0.378 nan 8.270 nan 0.000 0.436 118 L N 1.359 122.070 121.223 -0.853 0.000 1.971 118 L HA -0.191 4.149 4.340 0.000 0.000 0.215 118 L C 2.060 178.749 176.870 -0.301 0.000 1.072 118 L CA 1.797 56.184 54.840 -0.754 0.000 0.758 118 L CB -0.383 41.505 42.059 -0.285 0.000 0.889 118 L HN 0.130 nan 8.230 nan 0.000 0.433 119 I N -0.485 119.973 120.570 -0.186 0.000 2.208 119 I HA -0.342 3.828 4.170 0.000 0.000 0.245 119 I C 2.448 178.505 176.117 -0.100 0.000 1.097 119 I CA 1.646 62.873 61.300 -0.121 0.000 1.363 119 I CB -0.487 37.458 38.000 -0.092 0.000 1.051 119 I HN 0.329 nan 8.210 nan 0.000 0.413 120 K N 0.054 120.392 120.400 -0.102 0.000 2.148 120 K HA -0.195 4.125 4.320 0.000 0.000 0.204 120 K C 1.794 178.371 176.600 -0.037 0.000 1.050 120 K CA 1.240 57.493 56.287 -0.057 0.000 0.942 120 K CB -0.195 32.279 32.500 -0.044 0.000 0.724 120 K HN 0.305 nan 8.250 nan 0.000 0.446 121 D N 1.215 121.584 120.400 -0.051 0.000 2.123 121 D HA -0.071 4.570 4.640 0.000 0.000 0.200 121 D C 1.946 178.258 176.300 0.019 0.000 0.976 121 D CA 0.782 54.801 54.000 0.032 0.000 0.831 121 D CB 0.152 41.042 40.800 0.150 0.000 0.974 121 D HN 0.085 nan 8.370 nan 0.000 0.469 122 L N 0.467 121.676 121.223 -0.023 0.000 2.017 122 L HA -0.162 4.179 4.340 0.000 0.000 0.208 122 L C 2.724 179.567 176.870 -0.046 0.000 1.073 122 L CA 0.834 55.651 54.840 -0.039 0.000 0.745 122 L CB -0.379 41.636 42.059 -0.074 0.000 0.894 122 L HN 0.044 nan 8.230 nan 0.000 0.432 123 I N -0.031 120.505 120.570 -0.057 0.000 2.226 123 I HA -0.320 3.851 4.170 0.000 0.000 0.245 123 I C 2.712 178.807 176.117 -0.037 0.000 1.100 123 I CA 1.381 62.642 61.300 -0.065 0.000 1.374 123 I CB -0.349 37.608 38.000 -0.071 0.000 1.057 123 I HN 0.266 nan 8.210 nan 0.000 0.413 124 K N 1.140 121.534 120.400 -0.011 0.000 2.063 124 K HA -0.197 4.123 4.320 0.000 0.000 0.208 124 K C 1.632 178.259 176.600 0.045 0.000 1.048 124 K CA 1.631 57.926 56.287 0.014 0.000 0.928 124 K CB -0.064 32.454 32.500 0.030 0.000 0.713 124 K HN 0.291 nan 8.250 nan 0.000 0.442 125 N N -0.273 118.461 118.700 0.056 0.000 2.398 125 N HA 0.006 4.747 4.740 0.000 0.000 0.188 125 N C 0.371 175.979 175.510 0.164 0.000 1.122 125 N CA 1.008 54.126 53.050 0.113 0.000 0.866 125 N CB 0.886 39.422 38.487 0.082 0.000 0.970 125 N HN 0.518 nan 8.380 nan 0.000 0.462 126 G N 0.625 109.476 108.800 0.085 0.000 2.136 126 G HA2 -0.235 3.725 3.960 0.000 0.000 0.242 126 G HA3 -0.235 3.725 3.960 0.000 0.000 0.242 126 G C 0.052 174.930 174.900 -0.036 0.000 0.989 126 G CA 0.161 45.309 45.100 0.080 0.000 0.682 126 G HN 0.261 nan 8.290 nan 0.000 0.522 127 T N 1.256 115.760 114.554 -0.084 0.000 2.729 127 T HA 0.472 4.822 4.350 0.000 0.000 0.296 127 T C 1.687 176.283 174.700 -0.173 0.000 0.928 127 T CA 0.617 62.625 62.100 -0.153 0.000 1.045 127 T CB 1.115 69.898 68.868 -0.142 0.000 0.902 127 T HN 0.588 nan 8.240 nan 0.000 0.500 128 T N 1.402 115.825 114.554 -0.218 0.000 3.037 128 T HA 0.242 4.592 4.350 0.000 0.000 0.252 128 T C 0.713 175.212 174.700 -0.335 0.000 1.073 128 T CA -0.152 61.803 62.100 -0.241 0.000 1.091 128 T CB 0.482 69.218 68.868 -0.221 0.000 0.935 128 T HN 0.294 nan 8.240 nan 0.000 0.488 129 R N 0.546 120.776 120.500 -0.450 0.000 2.621 129 R HA 0.773 5.113 4.340 0.000 0.000 0.284 129 R C -1.928 174.048 176.300 -0.539 0.000 0.998 129 R CA -0.593 55.044 56.100 -0.773 0.000 0.895 129 R CB 2.474 31.838 30.300 -1.560 0.000 1.195 129 R HN 0.165 nan 8.270 nan 0.000 0.450 130 V N 0.645 120.376 119.914 -0.305 0.000 2.932 130 V HA 0.742 4.862 4.120 0.000 0.000 0.307 130 V C -1.297 174.924 176.094 0.212 0.000 1.147 130 V CA -0.626 61.670 62.300 -0.006 0.000 0.951 130 V CB 2.194 33.961 31.823 -0.092 0.000 1.031 130 V HN 0.904 nan 8.190 nan 0.000 0.426 131 A N 7.244 130.203 122.820 0.231 0.000 2.253 131 A HA 0.828 5.148 4.320 0.000 0.000 0.316 131 A C -0.890 176.726 177.584 0.054 0.000 1.327 131 A CA -0.385 51.764 52.037 0.188 0.000 0.917 131 A CB 0.140 19.194 19.000 0.090 0.000 1.162 131 A HN 0.856 nan 8.150 nan 0.000 0.535 132 L N 2.170 123.404 121.223 0.018 0.000 2.334 132 L HA 0.560 4.900 4.340 0.000 0.000 0.276 132 L C -0.997 175.892 176.870 0.031 0.000 1.014 132 L CA -0.583 54.239 54.840 -0.030 0.000 0.815 132 L CB 1.711 43.694 42.059 -0.125 0.000 1.268 132 L HN 0.586 nan 8.230 nan 0.000 0.428 133 F N 1.260 121.043 119.950 -0.280 0.000 2.410 133 F HA 0.571 5.098 4.527 0.000 0.000 0.349 133 F C 0.739 176.482 175.800 -0.094 0.000 1.117 133 F CA -0.270 57.611 58.000 -0.198 0.000 1.104 133 F CB 1.578 40.366 39.000 -0.354 0.000 1.122 133 F HN 0.561 nan 8.300 nan 0.000 0.483 134 A N 2.356 125.225 122.820 0.081 0.000 3.750 134 A HA 0.729 5.049 4.320 0.000 0.000 0.188 134 A C 0.394 178.059 177.584 0.136 0.000 1.870 134 A CA 0.640 52.725 52.037 0.079 0.000 1.748 134 A CB -0.161 18.860 19.000 0.034 0.000 1.266 134 A HN 0.655 nan 8.150 nan 0.000 0.382 135 T N -3.257 111.385 114.554 0.146 0.000 2.804 135 T HA 0.456 4.806 4.350 0.000 0.000 0.290 135 T C 0.566 175.316 174.700 0.084 0.000 1.099 135 T CA 0.050 62.238 62.100 0.147 0.000 1.011 135 T CB 0.587 69.629 68.868 0.290 0.000 1.291 135 T HN 1.028 nan 8.240 nan 0.000 0.523 136 L N -1.393 119.786 121.223 -0.074 0.000 2.465 136 L HA 0.338 4.678 4.340 0.000 0.000 0.224 136 L C 0.617 177.404 176.870 -0.137 0.000 1.145 136 L CA 0.579 55.342 54.840 -0.128 0.000 0.834 136 L CB -1.971 39.972 42.059 -0.192 0.000 0.944 136 L HN 0.642 nan 8.230 nan 0.000 0.451 137 H N 0.554 119.710 119.070 0.144 0.000 2.899 137 H HA 0.140 4.696 4.556 0.000 0.000 0.303 137 H C 1.152 176.575 175.328 0.159 0.000 1.042 137 H CA 0.310 56.451 56.048 0.156 0.000 1.479 137 H CB 0.922 30.806 29.762 0.205 0.000 1.493 137 H HN 0.190 nan 8.280 nan 0.000 0.534 138 K N 2.399 122.930 120.400 0.219 0.000 2.001 138 K HA -0.180 4.140 4.320 0.000 0.000 0.208 138 K C 0.907 177.627 176.600 0.199 0.000 1.048 138 K CA 1.617 58.009 56.287 0.176 0.000 0.932 138 K CB 0.165 32.737 32.500 0.120 0.000 0.715 138 K HN 0.591 nan 8.250 nan 0.000 0.437 139 D N 0.213 120.729 120.400 0.194 0.000 2.123 139 D HA -0.114 4.526 4.640 0.000 0.000 0.196 139 D C 2.021 178.456 176.300 0.225 0.000 0.992 139 D CA 1.203 55.311 54.000 0.180 0.000 0.833 139 D CB -0.283 40.602 40.800 0.143 0.000 0.954 139 D HN 0.137 nan 8.370 nan 0.000 0.455 140 S N -0.301 115.568 115.700 0.281 0.000 2.402 140 S HA -0.093 4.378 4.470 0.000 0.000 0.229 140 S C 2.037 176.889 174.600 0.419 0.000 1.021 140 S CA 1.126 59.546 58.200 0.368 0.000 0.974 140 S CB -0.200 63.268 63.200 0.448 0.000 0.800 140 S HN 0.298 nan 8.310 nan 0.000 0.484 141 T N 2.267 117.030 114.554 0.347 0.000 2.857 141 T HA 0.128 4.478 4.350 0.000 0.000 0.266 141 T C 1.684 176.567 174.700 0.305 0.000 1.048 141 T CA 0.711 62.977 62.100 0.277 0.000 1.139 141 T CB -0.253 68.766 68.868 0.251 0.000 0.874 141 T HN 0.310 nan 8.240 nan 0.000 0.455 142 I N 0.907 121.645 120.570 0.280 0.000 2.286 142 I HA -0.141 4.029 4.170 0.000 0.000 0.248 142 I C 2.706 178.969 176.117 0.245 0.000 1.115 142 I CA 1.147 62.607 61.300 0.266 0.000 1.392 142 I CB -0.224 37.917 38.000 0.236 0.000 1.065 142 I HN 0.178 nan 8.210 nan 0.000 0.418 143 E N 1.165 121.500 120.200 0.226 0.000 2.110 143 E HA -0.241 4.109 4.350 0.000 0.000 0.193 143 E C 1.965 178.649 176.600 0.141 0.000 0.988 143 E CA 1.167 57.685 56.400 0.196 0.000 0.804 143 E CB -0.259 29.575 29.700 0.224 0.000 0.745 143 E HN 0.303 nan 8.360 nan 0.000 0.458 144 L N -0.432 120.837 121.223 0.078 0.000 2.046 144 L HA -0.050 4.290 4.340 0.000 0.000 0.208 144 L C 1.971 178.727 176.870 -0.189 0.000 1.077 144 L CA 1.639 56.359 54.840 -0.200 0.000 0.747 144 L CB -0.764 40.938 42.059 -0.594 0.000 0.896 144 L HN 0.163 nan 8.230 nan 0.000 0.432 145 F N 0.374 120.161 119.950 -0.272 0.000 2.069 145 F HA -0.280 4.247 4.527 0.000 0.000 0.298 145 F C 2.421 178.076 175.800 -0.241 0.000 1.113 145 F CA 2.047 59.798 58.000 -0.415 0.000 1.214 145 F CB -0.610 37.801 39.000 -0.982 0.000 0.978 145 F HN 0.258 nan 8.300 nan 0.000 0.474 146 N N -0.075 118.690 118.700 0.109 0.000 2.120 146 N HA -0.173 4.567 4.740 0.000 0.000 0.188 146 N C 1.884 177.430 175.510 0.060 0.000 1.024 146 N CA 1.555 54.681 53.050 0.128 0.000 0.852 146 N CB -0.509 38.075 38.487 0.161 0.000 1.003 146 N HN 0.328 nan 8.380 nan 0.000 0.424 147 M N 0.278 119.896 119.600 0.030 0.000 2.175 147 M HA -0.050 4.430 4.480 0.000 0.000 0.264 147 M C 2.020 178.299 176.300 -0.035 0.000 1.063 147 M CA 1.093 56.396 55.300 0.006 0.000 1.119 147 M CB -0.258 32.349 32.600 0.011 0.000 1.377 147 M HN 0.050 nan 8.290 nan 0.000 0.415 148 L N -0.014 121.158 121.223 -0.086 0.000 2.056 148 L HA -0.190 4.150 4.340 0.000 0.000 0.207 148 L C 2.361 179.189 176.870 -0.071 0.000 1.078 148 L CA 1.159 55.928 54.840 -0.119 0.000 0.749 148 L CB -0.507 41.425 42.059 -0.213 0.000 0.901 148 L HN 0.282 nan 8.230 nan 0.000 0.433 149 I N -0.051 120.500 120.570 -0.031 0.000 2.226 149 I HA -0.335 3.835 4.170 0.000 0.000 0.245 149 I C 2.680 178.806 176.117 0.015 0.000 1.100 149 I CA 1.426 62.732 61.300 0.011 0.000 1.374 149 I CB -0.276 37.768 38.000 0.073 0.000 1.057 149 I HN 0.258 nan 8.210 nan 0.000 0.413 150 K N 0.937 121.350 120.400 0.021 0.000 2.148 150 K HA -0.173 4.148 4.320 0.000 0.000 0.204 150 K C 2.292 178.902 176.600 0.016 0.000 1.050 150 K CA 1.678 57.980 56.287 0.026 0.000 0.942 150 K CB -0.016 32.503 32.500 0.031 0.000 0.724 150 K HN 0.367 nan 8.250 nan 0.000 0.446 151 S N -1.002 114.694 115.700 -0.006 0.000 2.402 151 S HA -0.005 4.465 4.470 0.000 0.000 0.229 151 S C 1.587 176.175 174.600 -0.020 0.000 1.021 151 S CA 1.140 59.331 58.200 -0.015 0.000 0.974 151 S CB -0.224 62.949 63.200 -0.046 0.000 0.800 151 S HN 0.582 nan 8.310 nan 0.000 0.484 152 G N 1.336 110.120 108.800 -0.028 0.000 2.195 152 G HA2 -0.222 3.738 3.960 0.000 0.000 0.224 152 G HA3 -0.222 3.738 3.960 0.000 0.000 0.224 152 G C 0.159 175.018 174.900 -0.069 0.000 0.990 152 G CA 0.011 45.092 45.100 -0.032 0.000 0.639 152 G HN 1.053 nan 8.290 nan 0.000 0.514 153 I N -0.191 120.320 120.570 -0.098 0.000 2.970 153 I HA 0.803 4.973 4.170 0.000 0.000 0.310 153 I C 0.828 176.847 176.117 -0.164 0.000 1.010 153 I CA -0.494 60.721 61.300 -0.142 0.000 1.228 153 I CB 1.231 39.134 38.000 -0.161 0.000 1.433 153 I HN 0.182 nan 8.210 nan 0.000 0.573 154 G N 1.753 110.416 108.800 -0.228 0.000 2.437 154 G HA2 0.727 4.687 3.960 0.000 0.000 0.319 154 G HA3 0.727 4.687 3.960 0.000 0.000 0.319 154 G C -1.007 173.724 174.900 -0.282 0.000 1.158 154 G CA -0.271 44.676 45.100 -0.255 0.000 0.899 154 G HN 1.197 nan 8.290 nan 0.000 0.502 155 A N 0.150 122.847 122.820 -0.205 0.000 2.583 155 A HA 0.613 4.933 4.320 0.000 0.000 0.292 155 A C -2.042 175.462 177.584 -0.134 0.000 1.045 155 A CA -0.705 51.269 52.037 -0.105 0.000 0.672 155 A CB 0.579 19.467 19.000 -0.186 0.000 1.283 155 A HN 0.698 nan 8.150 nan 0.000 0.419 156 Y N 0.755 121.119 120.300 0.108 0.000 2.334 156 Y HA 0.516 5.066 4.550 0.000 0.000 0.336 156 Y C -0.042 175.764 175.900 -0.157 0.000 0.960 156 Y CA -0.542 57.562 58.100 0.007 0.000 1.164 156 Y CB 2.060 40.554 38.460 0.056 0.000 1.155 156 Y HN 0.514 nan 8.280 nan 0.000 0.478 157 V N 3.138 122.942 119.914 -0.184 0.000 2.435 157 V HA 0.707 4.827 4.120 0.000 0.000 0.290 157 V C 0.162 176.146 176.094 -0.183 0.000 1.030 157 V CA -0.749 61.295 62.300 -0.426 0.000 0.881 157 V CB 1.604 32.674 31.823 -1.254 0.000 0.983 157 V HN 0.908 nan 8.190 nan 0.000 0.445 158 G N 3.401 112.104 108.800 -0.161 0.000 2.675 158 G HA2 0.407 4.367 3.960 0.000 0.000 0.297 158 G HA3 0.407 4.367 3.960 0.000 0.000 0.297 158 G C -0.505 174.345 174.900 -0.082 0.000 1.399 158 G CA -0.578 44.449 45.100 -0.122 0.000 0.981 158 G HN 0.563 nan 8.290 nan 0.000 0.519 159 K N 2.903 123.323 120.400 0.033 0.000 2.451 159 K HA 0.089 4.410 4.320 0.000 0.000 0.280 159 K C -0.133 176.465 176.600 -0.005 0.000 1.020 159 K CA -0.097 56.226 56.287 0.059 0.000 1.008 159 K CB 0.803 33.365 32.500 0.103 0.000 0.917 159 K HN 0.144 nan 8.250 nan 0.000 0.478 160 V N 5.312 125.234 119.914 0.013 0.000 2.488 160 V HA 0.078 4.198 4.120 0.000 0.000 0.277 160 V C 0.370 176.490 176.094 0.044 0.000 1.046 160 V CA -0.609 61.702 62.300 0.019 0.000 0.986 160 V CB 0.789 32.684 31.823 0.121 0.000 0.989 160 V HN 0.709 nan 8.190 nan 0.000 0.475 161 N N 7.364 126.100 118.700 0.060 0.000 2.426 161 N HA 0.595 5.335 4.740 0.000 0.000 0.257 161 N C -0.594 174.993 175.510 0.130 0.000 1.002 161 N CA -0.183 52.916 53.050 0.081 0.000 0.942 161 N CB 1.563 40.097 38.487 0.079 0.000 1.112 161 N HN 0.786 nan 8.380 nan 0.000 0.499 162 M N 0.008 119.669 119.600 0.101 0.000 2.265 162 M HA 0.304 4.784 4.480 0.000 0.000 0.251 162 M C -1.238 175.103 176.300 0.068 0.000 1.005 162 M CA -0.742 54.630 55.300 0.120 0.000 0.998 162 M CB 1.872 34.537 32.600 0.107 0.000 2.070 162 M HN 0.178 nan 8.290 nan 0.000 0.476 163 D N 1.294 121.760 120.400 0.111 0.000 2.510 163 D HA 0.095 4.735 4.640 0.000 0.000 0.234 163 D C -0.854 175.537 176.300 0.151 0.000 1.178 163 D CA 0.305 54.367 54.000 0.105 0.000 0.816 163 D CB 0.434 41.320 40.800 0.143 0.000 1.143 163 D HN 0.593 nan 8.370 nan 0.000 0.526 164 Y N 1.709 122.015 120.300 0.011 0.000 2.341 164 Y HA 0.431 4.982 4.550 0.000 0.000 0.338 164 Y C 0.670 176.562 175.900 -0.012 0.000 0.965 164 Y CA -1.053 57.044 58.100 -0.006 0.000 1.108 164 Y CB 0.852 39.304 38.460 -0.014 0.000 1.180 164 Y HN -0.153 nan 8.280 nan 0.000 0.458 165 N N 2.747 121.035 118.700 -0.688 0.000 2.714 165 N HA -0.229 4.512 4.740 0.000 0.000 0.250 165 N C -1.248 174.110 175.510 -0.253 0.000 1.117 165 N CA 0.981 53.692 53.050 -0.564 0.000 0.719 165 N CB -1.275 36.798 38.487 -0.690 0.000 1.081 165 N HN 0.530 nan 8.380 nan 0.000 0.557 166 C N 0.674 119.843 119.300 -0.219 0.000 2.335 166 C HA 0.588 5.048 4.460 0.000 0.000 0.363 166 C C -1.404 173.405 174.990 -0.303 0.000 1.198 166 C CA -1.080 57.775 59.018 -0.272 0.000 2.279 166 C CB 1.143 28.705 27.740 -0.296 0.000 2.334 166 C HN 0.331 nan 8.230 nan 0.000 0.559 167 P HA 0.114 nan 4.420 nan 0.000 0.272 167 P C -0.018 177.016 177.300 -0.444 0.000 1.223 167 P CA 0.247 63.061 63.100 -0.476 0.000 0.784 167 P CB 0.636 31.819 31.700 -0.861 0.000 0.923 168 D N 1.066 121.328 120.400 -0.229 0.000 2.221 168 D HA -0.180 4.460 4.640 0.000 0.000 0.204 168 D C 1.570 177.838 176.300 -0.053 0.000 0.982 168 D CA 1.753 55.697 54.000 -0.093 0.000 0.857 168 D CB -0.465 40.344 40.800 0.015 0.000 0.934 168 D HN 0.624 nan 8.370 nan 0.000 0.475 169 Y N -0.639 119.651 120.300 -0.017 0.000 2.511 169 Y HA 0.401 4.952 4.550 0.000 0.000 0.279 169 Y C 0.715 176.622 175.900 0.012 0.000 1.157 169 Y CA -0.407 57.697 58.100 0.006 0.000 1.300 169 Y CB 0.106 38.575 38.460 0.014 0.000 1.052 169 Y HN -0.180 nan 8.280 nan 0.000 0.529 170 L N 1.364 122.347 121.223 -0.401 0.000 2.448 170 L HA 0.517 4.857 4.340 0.000 0.000 0.257 170 L C -0.776 175.891 176.870 -0.338 0.000 1.504 170 L CA -0.080 54.578 54.840 -0.303 0.000 0.852 170 L CB 1.226 43.045 42.059 -0.400 0.000 1.051 170 L HN 0.215 nan 8.230 nan 0.000 0.518 171 T N 0.846 115.280 114.554 -0.201 0.000 2.787 171 T HA 0.783 5.133 4.350 0.000 0.000 0.297 171 T C -1.752 172.896 174.700 -0.086 0.000 1.221 171 T CA -0.073 61.934 62.100 -0.156 0.000 1.006 171 T CB 1.631 70.412 68.868 -0.145 0.000 1.328 171 T HN 0.586 nan 8.240 nan 0.000 0.509 172 E N 1.242 121.414 120.200 -0.046 0.000 2.437 172 E HA 0.406 4.756 4.350 0.000 0.000 0.280 172 E C -1.436 175.169 176.600 0.008 0.000 1.044 172 E CA -1.116 55.271 56.400 -0.021 0.000 0.826 172 E CB 1.115 30.801 29.700 -0.022 0.000 1.358 172 E HN 0.442 nan 8.360 nan 0.000 0.459 173 N N 0.875 119.571 118.700 -0.007 0.000 2.479 173 N HA 0.035 4.775 4.740 0.000 0.000 0.285 173 N C 0.462 175.959 175.510 -0.022 0.000 1.075 173 N CA -0.197 52.837 53.050 -0.027 0.000 0.967 173 N CB 0.681 39.114 38.487 -0.091 0.000 1.137 173 N HN 0.713 nan 8.380 nan 0.000 0.472 174 Y N 4.018 124.324 120.300 0.010 0.000 2.315 174 Y HA -0.066 4.484 4.550 0.000 0.000 0.288 174 Y C 1.639 177.544 175.900 0.009 0.000 1.154 174 Y CA 0.982 59.086 58.100 0.006 0.000 1.229 174 Y CB -0.408 38.050 38.460 -0.004 0.000 0.980 174 Y HN 0.525 nan 8.280 nan 0.000 0.540 175 I N 0.533 120.719 120.570 -0.640 0.000 2.202 175 I HA -0.257 3.913 4.170 0.000 0.000 0.242 175 I C 2.276 178.313 176.117 -0.132 0.000 1.091 175 I CA 1.903 62.952 61.300 -0.418 0.000 1.368 175 I CB -0.667 37.051 38.000 -0.471 0.000 1.058 175 I HN 0.269 nan 8.210 nan 0.000 0.410 176 T N -0.479 114.009 114.554 -0.111 0.000 2.777 176 T HA -0.181 4.169 4.350 0.000 0.000 0.266 176 T C 2.099 176.799 174.700 0.000 0.000 1.040 176 T CA 1.661 63.737 62.100 -0.040 0.000 1.141 176 T CB -0.290 68.559 68.868 -0.032 0.000 0.868 176 T HN 0.293 nan 8.240 nan 0.000 0.444 177 S N 0.953 116.662 115.700 0.015 0.000 2.365 177 S HA -0.093 4.377 4.470 0.000 0.000 0.225 177 S C 2.016 176.652 174.600 0.060 0.000 1.039 177 S CA 1.171 59.399 58.200 0.046 0.000 1.033 177 S CB -0.566 62.678 63.200 0.073 0.000 0.887 177 S HN 0.426 nan 8.310 nan 0.000 0.447 178 L N 1.323 122.594 121.223 0.080 0.000 2.056 178 L HA -0.101 4.239 4.340 0.000 0.000 0.207 178 L C 2.535 179.446 176.870 0.067 0.000 1.078 178 L CA 1.193 56.087 54.840 0.090 0.000 0.749 178 L CB -0.724 41.412 42.059 0.128 0.000 0.901 178 L HN 0.318 nan 8.230 nan 0.000 0.433 179 N N 0.038 118.765 118.700 0.046 0.000 2.120 179 N HA -0.181 4.559 4.740 0.000 0.000 0.188 179 N C 1.459 176.987 175.510 0.030 0.000 1.024 179 N CA 1.399 54.470 53.050 0.035 0.000 0.852 179 N CB -0.340 38.157 38.487 0.017 0.000 1.003 179 N HN 0.315 nan 8.380 nan 0.000 0.424 180 D N 0.113 120.531 120.400 0.031 0.000 2.117 180 D HA -0.073 4.567 4.640 0.000 0.000 0.197 180 D C 1.723 178.043 176.300 0.033 0.000 0.987 180 D CA 1.090 55.110 54.000 0.034 0.000 0.829 180 D CB -0.491 40.335 40.800 0.043 0.000 0.961 180 D HN 0.236 nan 8.370 nan 0.000 0.460 181 T N 0.858 115.436 114.554 0.041 0.000 2.622 181 T HA -0.196 4.154 4.350 0.000 0.000 0.266 181 T C 1.867 176.572 174.700 0.008 0.000 1.047 181 T CA 1.614 63.737 62.100 0.039 0.000 1.159 181 T CB -0.299 68.602 68.868 0.055 0.000 0.863 181 T HN 0.282 nan 8.240 nan 0.000 0.422 182 E N 0.892 121.105 120.200 0.022 0.000 2.118 182 E HA -0.209 4.141 4.350 0.000 0.000 0.195 182 E C 2.220 178.776 176.600 -0.073 0.000 0.992 182 E CA 1.311 57.705 56.400 -0.010 0.000 0.804 182 E CB -0.083 29.668 29.700 0.085 0.000 0.741 182 E HN 0.607 nan 8.360 nan 0.000 0.458 183 E N 0.276 120.454 120.200 -0.035 0.000 2.077 183 E HA -0.210 4.141 4.350 0.000 0.000 0.193 183 E C 2.124 178.668 176.600 -0.094 0.000 0.989 183 E CA 1.402 57.769 56.400 -0.055 0.000 0.800 183 E CB -0.118 29.568 29.700 -0.024 0.000 0.746 183 E HN 0.409 nan 8.360 nan 0.000 0.452 184 I N 0.792 121.322 120.570 -0.067 0.000 2.226 184 I HA -0.282 3.888 4.170 0.000 0.000 0.245 184 I C 2.432 178.470 176.117 -0.132 0.000 1.100 184 I CA 0.850 62.103 61.300 -0.078 0.000 1.374 184 I CB -0.215 37.770 38.000 -0.025 0.000 1.057 184 I HN 0.204 nan 8.210 nan 0.000 0.413 185 I N 0.619 121.094 120.570 -0.157 0.000 2.127 185 I HA -0.344 3.827 4.170 0.000 0.000 0.241 185 I C 2.475 178.410 176.117 -0.305 0.000 1.075 185 I CA 1.684 62.834 61.300 -0.249 0.000 1.334 185 I CB -0.362 37.368 38.000 -0.449 0.000 1.040 185 I HN 0.203 nan 8.210 nan 0.000 0.405 186 L N 0.412 121.440 121.223 -0.324 0.000 2.131 186 L HA -0.239 4.101 4.340 0.000 0.000 0.210 186 L C 2.594 179.326 176.870 -0.230 0.000 1.092 186 L CA 1.391 56.081 54.840 -0.249 0.000 0.759 186 L CB -0.572 41.388 42.059 -0.165 0.000 0.903 186 L HN 0.269 nan 8.230 nan 0.000 0.435 187 K N -0.564 119.659 120.400 -0.295 0.000 2.155 187 K HA -0.152 4.168 4.320 0.000 0.000 0.203 187 K C 1.427 177.619 176.600 -0.681 0.000 1.052 187 K CA 1.352 57.343 56.287 -0.493 0.000 0.948 187 K CB 0.143 32.269 32.500 -0.623 0.000 0.728 187 K HN 0.233 nan 8.250 nan 0.000 0.448 188 Y N 0.269 120.412 120.300 -0.262 0.000 2.453 188 Y HA 0.119 4.670 4.550 0.000 0.000 0.247 188 Y C 1.537 177.382 175.900 -0.092 0.000 1.124 188 Y CA -0.231 57.740 58.100 -0.214 0.000 1.243 188 Y CB 0.492 38.683 38.460 -0.448 0.000 1.213 188 Y HN 0.008 nan 8.280 nan 0.000 0.523 189 K N -0.053 120.350 120.400 0.004 0.000 2.113 189 K HA -0.172 4.149 4.320 0.000 0.000 0.208 189 K C 0.072 176.694 176.600 0.038 0.000 1.047 189 K CA 2.253 58.551 56.287 0.019 0.000 0.928 189 K CB -0.125 32.345 32.500 -0.051 0.000 0.716 189 K HN 0.188 nan 8.250 nan 0.000 0.446 190 D N -0.035 120.373 120.400 0.012 0.000 2.503 190 D HA 0.061 4.701 4.640 0.000 0.000 0.218 190 D C 1.043 177.355 176.300 0.021 0.000 1.183 190 D CA -0.045 53.965 54.000 0.017 0.000 0.827 190 D CB 0.687 41.489 40.800 0.002 0.000 1.034 190 D HN 0.258 nan 8.370 nan 0.000 0.510 191 K N 0.965 121.387 120.400 0.036 0.000 1.974 191 K HA -0.026 4.294 4.320 0.000 0.000 0.211 191 K C 1.037 177.682 176.600 0.076 0.000 1.039 191 K CA 0.673 56.990 56.287 0.049 0.000 0.947 191 K CB 0.221 32.768 32.500 0.078 0.000 0.735 191 K HN -0.050 nan 8.250 nan 0.000 0.441 192 S N -0.466 115.304 115.700 0.117 0.000 2.617 192 S HA 0.180 4.651 4.470 0.000 0.000 0.283 192 S C 0.083 174.715 174.600 0.053 0.000 1.189 192 S CA -0.730 57.520 58.200 0.083 0.000 1.036 192 S CB 1.232 64.490 63.200 0.096 0.000 1.014 192 S HN 0.349 nan 8.310 nan 0.000 0.522 193 N N 1.597 120.313 118.700 0.028 0.000 2.373 193 N HA 0.205 4.946 4.740 0.000 0.000 0.181 193 N C 1.124 176.626 175.510 -0.014 0.000 1.082 193 N CA 0.792 53.848 53.050 0.011 0.000 0.885 193 N CB 0.023 38.517 38.487 0.012 0.000 0.977 193 N HN 0.736 nan 8.380 nan 0.000 0.462 194 I N -4.515 116.038 120.570 -0.028 0.000 4.403 194 I HA 0.316 4.487 4.170 0.000 0.000 0.331 194 I C -0.587 175.457 176.117 -0.121 0.000 1.327 194 I CA -0.069 61.187 61.300 -0.073 0.000 1.175 194 I CB 0.572 38.529 38.000 -0.073 0.000 1.165 194 I HN -0.290 nan 8.210 nan 0.000 0.413 195 V N 3.367 123.235 119.914 -0.076 0.000 2.326 195 V HA 0.468 4.588 4.120 0.000 0.000 0.281 195 V C -0.378 175.718 176.094 0.002 0.000 1.015 195 V CA -0.347 61.894 62.300 -0.099 0.000 0.823 195 V CB 1.058 32.841 31.823 -0.066 0.000 1.009 195 V HN 0.252 nan 8.190 nan 0.000 0.436 196 K N 6.031 126.391 120.400 -0.066 0.000 2.400 196 K HA 0.649 4.969 4.320 0.000 0.000 0.246 196 K C -2.887 173.904 176.600 0.318 0.000 0.995 196 K CA -1.997 54.375 56.287 0.141 0.000 0.840 196 K CB 2.847 35.377 32.500 0.050 0.000 1.293 196 K HN 0.306 nan 8.250 nan 0.000 0.445 197 P HA 0.324 nan 4.420 nan 0.000 0.281 197 P C -1.027 176.450 177.300 0.296 0.000 1.249 197 P CA -0.337 63.019 63.100 0.426 0.000 0.810 197 P CB 1.156 33.044 31.700 0.313 0.000 1.008 198 I N 2.074 122.748 120.570 0.174 0.000 2.607 198 I HA 0.270 4.441 4.170 0.000 0.000 0.290 198 I C -0.494 175.609 176.117 -0.023 0.000 1.129 198 I CA -1.443 59.873 61.300 0.027 0.000 1.042 198 I CB 1.621 39.580 38.000 -0.069 0.000 1.242 198 I HN 0.089 nan 8.210 nan 0.000 0.421 199 I N 6.229 126.781 120.570 -0.029 0.000 2.662 199 I HA 0.079 4.249 4.170 0.000 0.000 0.285 199 I C 0.200 176.258 176.117 -0.097 0.000 1.161 199 I CA 0.691 61.977 61.300 -0.024 0.000 1.415 199 I CB 0.302 38.313 38.000 0.018 0.000 1.385 199 I HN 0.567 nan 8.210 nan 0.000 0.552 200 T N 8.058 122.538 114.554 -0.124 0.000 3.401 200 T HA 0.244 4.595 4.350 0.000 0.000 0.341 200 T C -2.391 172.238 174.700 -0.119 0.000 1.674 200 T CA -1.100 60.844 62.100 -0.260 0.000 1.600 200 T CB 0.851 69.403 68.868 -0.527 0.000 0.974 200 T HN 0.410 nan 8.240 nan 0.000 0.672 201 P HA 0.218 nan 4.420 nan 0.000 0.276 201 P C 0.815 178.303 177.300 0.313 0.000 1.230 201 P CA -0.449 62.758 63.100 0.179 0.000 0.776 201 P CB 1.513 33.362 31.700 0.248 0.000 0.888 202 R N 3.487 124.238 120.500 0.418 0.000 2.083 202 R HA -0.065 4.275 4.340 0.000 0.000 0.237 202 R C 0.535 177.365 176.300 0.882 0.000 1.137 202 R CA 1.577 58.055 56.100 0.631 0.000 0.951 202 R CB -0.144 30.483 30.300 0.547 0.000 0.851 202 R HN 0.744 nan 8.270 nan 0.000 0.434 203 F N -7.301 112.976 119.950 0.545 0.000 2.845 203 F HA 0.018 4.545 4.527 0.000 0.000 0.330 203 F C 0.563 176.627 175.800 0.439 0.000 1.130 203 F CA -1.169 57.215 58.000 0.640 0.000 0.914 203 F CB 0.272 39.690 39.000 0.698 0.000 1.331 203 F HN -0.333 nan 8.300 nan 0.000 0.463 204 V N 0.673 120.759 119.914 0.286 0.000 2.236 204 V HA -0.258 3.862 4.120 0.000 0.000 0.255 204 V C -0.639 175.369 176.094 -0.144 0.000 1.068 204 V CA 2.766 65.006 62.300 -0.100 0.000 1.044 204 V CB -1.762 29.837 31.823 -0.372 0.000 0.653 204 V HN 0.844 nan 8.190 nan 0.000 0.448 205 P HA -0.062 nan 4.420 nan 0.000 0.231 205 P C 1.124 178.378 177.300 -0.077 0.000 1.158 205 P CA 1.372 64.275 63.100 -0.328 0.000 0.763 205 P CB 0.079 31.427 31.700 -0.588 0.000 0.805 206 S N -1.669 114.032 115.700 0.003 0.000 2.603 206 S HA 0.160 4.630 4.470 0.000 0.000 0.232 206 S C 0.429 175.200 174.600 0.286 0.000 1.016 206 S CA -0.222 58.143 58.200 0.274 0.000 0.976 206 S CB 0.119 63.649 63.200 0.550 0.000 0.921 206 S HN 0.195 nan 8.310 nan 0.000 0.516 207 C N 2.840 122.269 119.300 0.214 0.000 2.441 207 C HA 0.728 5.188 4.460 0.000 0.000 0.318 207 C C 0.799 175.765 174.990 -0.040 0.000 1.222 207 C CA -1.430 57.658 59.018 0.117 0.000 1.474 207 C CB 0.960 28.761 27.740 0.101 0.000 2.125 207 C HN 0.550 nan 8.230 nan 0.000 0.479 208 S N 2.835 118.478 115.700 -0.095 0.000 2.624 208 S HA 0.169 4.639 4.470 0.000 0.000 0.263 208 S C 0.905 175.319 174.600 -0.311 0.000 1.287 208 S CA -0.218 57.825 58.200 -0.262 0.000 0.990 208 S CB 0.576 63.661 63.200 -0.192 0.000 0.950 208 S HN 0.736 nan 8.310 nan 0.000 0.561 209 N N 1.260 119.781 118.700 -0.298 0.000 2.188 209 N HA -0.100 4.640 4.740 0.000 0.000 0.184 209 N C 1.465 176.705 175.510 -0.450 0.000 1.018 209 N CA 1.400 54.248 53.050 -0.336 0.000 0.858 209 N CB -0.644 37.844 38.487 0.002 0.000 0.989 209 N HN 0.672 nan 8.380 nan 0.000 0.426 210 E N 1.165 121.105 120.200 -0.433 0.000 2.049 210 E HA -0.146 4.205 4.350 0.000 0.000 0.198 210 E C 1.933 178.216 176.600 -0.529 0.000 1.007 210 E CA 0.515 56.543 56.400 -0.621 0.000 0.809 210 E CB -0.561 28.378 29.700 -1.268 0.000 0.749 210 E HN 0.176 nan 8.360 nan 0.000 0.450 211 L N 0.120 121.093 121.223 -0.417 0.000 1.994 211 L HA -0.135 4.205 4.340 0.000 0.000 0.208 211 L C 2.127 178.867 176.870 -0.217 0.000 1.071 211 L CA 1.883 56.618 54.840 -0.175 0.000 0.745 211 L CB -0.530 41.499 42.059 -0.049 0.000 0.892 211 L HN 0.197 nan 8.230 nan 0.000 0.431 212 M N -0.968 118.387 119.600 -0.408 0.000 2.149 212 M HA -0.245 4.236 4.480 0.000 0.000 0.261 212 M C 1.956 177.973 176.300 -0.473 0.000 1.064 212 M CA 2.166 57.147 55.300 -0.531 0.000 1.102 212 M CB -0.626 31.369 32.600 -1.009 0.000 1.369 212 M HN 0.346 nan 8.290 nan 0.000 0.408 213 D N -0.070 120.015 120.400 -0.525 0.000 2.144 213 D HA -0.089 4.551 4.640 0.000 0.000 0.200 213 D C 1.973 178.273 176.300 0.000 0.000 0.978 213 D CA 1.562 55.530 54.000 -0.053 0.000 0.833 213 D CB -0.124 40.709 40.800 0.054 0.000 0.961 213 D HN 0.317 nan 8.370 nan 0.000 0.470 214 G N 0.055 108.828 108.800 -0.044 0.000 2.408 214 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 214 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 214 G C 1.641 176.578 174.900 0.063 0.000 1.150 214 G CA 0.397 45.517 45.100 0.033 0.000 0.776 214 G HN 0.297 nan 8.290 nan 0.000 0.542 215 L N 0.661 121.907 121.223 0.039 0.000 2.109 215 L HA 0.069 4.409 4.340 0.000 0.000 0.207 215 L C 3.155 180.087 176.870 0.103 0.000 1.086 215 L CA 0.859 55.742 54.840 0.071 0.000 0.760 215 L CB -0.612 41.479 42.059 0.053 0.000 0.910 215 L HN 0.310 nan 8.230 nan 0.000 0.437 216 G N 0.167 109.032 108.800 0.108 0.000 2.422 216 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 216 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 216 G C 1.693 176.684 174.900 0.152 0.000 1.146 216 G CA 0.532 45.723 45.100 0.152 0.000 0.769 216 G HN 0.298 nan 8.290 nan 0.000 0.547 217 K N -0.200 120.278 120.400 0.129 0.000 2.097 217 K HA 0.108 4.428 4.320 0.000 0.000 0.205 217 K C 2.492 179.188 176.600 0.160 0.000 1.050 217 K CA 0.599 56.968 56.287 0.136 0.000 0.938 217 K CB -0.248 32.312 32.500 0.099 0.000 0.718 217 K HN 0.264 nan 8.250 nan 0.000 0.442 218 L N 0.478 121.797 121.223 0.161 0.000 2.056 218 L HA -0.191 4.149 4.340 0.000 0.000 0.207 218 L C 2.699 179.705 176.870 0.226 0.000 1.078 218 L CA 1.008 55.980 54.840 0.220 0.000 0.749 218 L CB -0.491 41.703 42.059 0.224 0.000 0.901 218 L HN 0.207 nan 8.230 nan 0.000 0.433 219 S N -0.804 115.003 115.700 0.179 0.000 2.359 219 S HA -0.286 4.185 4.470 0.000 0.000 0.224 219 S C 2.073 176.757 174.600 0.139 0.000 1.035 219 S CA 1.523 59.813 58.200 0.150 0.000 1.018 219 S CB -0.389 62.889 63.200 0.129 0.000 0.876 219 S HN 0.454 nan 8.310 nan 0.000 0.448 220 Y N 2.132 122.456 120.300 0.040 0.000 2.114 220 Y HA -0.072 4.478 4.550 0.000 0.000 0.284 220 Y C 2.428 178.305 175.900 -0.038 0.000 1.143 220 Y CA 2.408 60.512 58.100 0.006 0.000 1.135 220 Y CB -0.685 37.778 38.460 0.005 0.000 0.980 220 Y HN 0.256 nan 8.280 nan 0.000 0.499 221 K N -1.037 119.313 120.400 -0.083 0.000 2.074 221 K HA -0.244 4.076 4.320 0.000 0.000 0.209 221 K C 0.975 177.272 176.600 -0.506 0.000 1.048 221 K CA 2.101 58.180 56.287 -0.346 0.000 0.926 221 K CB -0.445 31.826 32.500 -0.383 0.000 0.713 221 K HN 0.453 nan 8.250 nan 0.000 0.444 222 Y N -0.076 120.190 120.300 -0.057 0.000 2.507 222 Y HA 0.295 4.845 4.550 0.000 0.000 0.254 222 Y C -0.035 175.828 175.900 -0.062 0.000 1.171 222 Y CA -0.314 57.757 58.100 -0.048 0.000 1.238 222 Y CB 0.468 38.925 38.460 -0.006 0.000 1.148 222 Y HN 0.018 nan 8.280 nan 0.000 0.525 223 R N 1.242 121.735 120.500 -0.012 0.000 3.251 223 R HA -0.188 4.152 4.340 0.000 0.000 0.249 223 R C -1.361 174.948 176.300 0.015 0.000 0.949 223 R CA 0.133 56.211 56.100 -0.037 0.000 0.645 223 R CB -1.644 28.614 30.300 -0.070 0.000 1.065 223 R HN 0.336 nan 8.270 nan 0.000 0.452 224 L N 1.556 122.808 121.223 0.049 0.000 2.334 224 L HA 0.595 4.935 4.340 0.000 0.000 0.275 224 L C -1.595 175.258 176.870 -0.028 0.000 1.036 224 L CA -2.242 52.617 54.840 0.032 0.000 0.807 224 L CB 1.355 43.462 42.059 0.079 0.000 1.231 224 L HN 0.067 nan 8.230 nan 0.000 0.438 225 P HA 0.173 nan 4.420 nan 0.000 0.274 225 P C -0.969 176.267 177.300 -0.107 0.000 1.256 225 P CA -0.248 62.752 63.100 -0.168 0.000 0.795 225 P CB 1.533 32.995 31.700 -0.396 0.000 1.038 226 V N 1.001 120.868 119.914 -0.079 0.000 2.914 226 V HA 0.498 4.618 4.120 0.000 0.000 0.314 226 V C 0.013 176.032 176.094 -0.125 0.000 1.084 226 V CA -0.500 61.751 62.300 -0.082 0.000 0.963 226 V CB 1.784 33.583 31.823 -0.041 0.000 1.025 226 V HN 0.762 nan 8.190 nan 0.000 0.432 227 Q N 1.781 121.490 119.800 -0.152 0.000 2.340 227 Q HA 0.866 5.206 4.340 0.000 0.000 0.276 227 Q C -1.063 174.882 176.000 -0.092 0.000 1.048 227 Q CA -0.556 55.159 55.803 -0.147 0.000 0.832 227 Q CB 2.496 31.161 28.738 -0.121 0.000 1.373 227 Q HN 0.660 nan 8.270 nan 0.000 0.409 228 S N 0.039 115.726 115.700 -0.022 0.000 2.671 228 S HA 0.400 4.870 4.470 0.000 0.000 0.270 228 S C -1.921 172.598 174.600 -0.135 0.000 1.166 228 S CA -0.630 57.630 58.200 0.099 0.000 0.868 228 S CB 0.747 63.932 63.200 -0.026 0.000 1.190 228 S HN 0.784 nan 8.310 nan 0.000 0.494 229 H N 0.061 119.284 119.070 0.256 0.000 2.499 229 H HA 0.810 5.366 4.556 0.000 0.000 0.340 229 H C -0.822 174.583 175.328 0.127 0.000 1.148 229 H CA -0.473 55.678 56.048 0.171 0.000 1.215 229 H CB 1.601 31.523 29.762 0.268 0.000 1.529 229 H HN 0.389 nan 8.280 nan 0.000 0.510 230 L N 0.867 122.129 121.223 0.064 0.000 2.470 230 L HA 0.296 4.636 4.340 0.000 0.000 0.268 230 L C -0.353 176.400 176.870 -0.195 0.000 0.964 230 L CA -0.247 54.401 54.840 -0.320 0.000 0.839 230 L CB 1.813 43.806 42.059 -0.109 0.000 1.276 230 L HN 0.796 nan 8.230 nan 0.000 0.403 231 S N 2.073 117.571 115.700 -0.336 0.000 3.410 231 S HA -0.231 4.239 4.470 0.000 0.000 0.369 231 S C 1.217 175.932 174.600 0.192 0.000 0.961 231 S CA 1.446 59.745 58.200 0.164 0.000 1.248 231 S CB -1.055 62.254 63.200 0.182 0.000 0.914 231 S HN 0.901 nan 8.310 nan 0.000 0.497 232 E N 0.949 121.270 120.200 0.203 0.000 2.086 232 E HA -0.028 4.322 4.350 0.000 0.000 0.190 232 E C 0.739 177.411 176.600 0.120 0.000 0.975 232 E CA 0.372 56.812 56.400 0.066 0.000 0.813 232 E CB 0.268 29.908 29.700 -0.100 0.000 0.768 232 E HN 0.589 nan 8.360 nan 0.000 0.457 233 N N -0.097 118.743 118.700 0.233 0.000 2.225 233 N HA 0.098 4.838 4.740 0.000 0.000 0.298 233 N C 0.792 176.431 175.510 0.215 0.000 1.076 233 N CA -0.261 52.922 53.050 0.220 0.000 0.792 233 N CB 1.713 40.279 38.487 0.131 0.000 1.498 233 N HN 0.081 nan 8.380 nan 0.000 0.474 234 L N 1.223 122.498 121.223 0.086 0.000 2.012 234 L HA -0.165 4.175 4.340 0.000 0.000 0.210 234 L C 1.387 178.283 176.870 0.043 0.000 1.073 234 L CA 1.267 56.100 54.840 -0.012 0.000 0.748 234 L CB -0.228 41.757 42.059 -0.123 0.000 0.891 234 L HN 0.576 nan 8.230 nan 0.000 0.431 235 D N -0.478 119.954 120.400 0.054 0.000 2.144 235 D HA -0.208 4.432 4.640 0.000 0.000 0.200 235 D C 2.022 178.368 176.300 0.076 0.000 0.978 235 D CA 1.060 55.092 54.000 0.054 0.000 0.833 235 D CB -0.036 40.797 40.800 0.056 0.000 0.961 235 D HN 0.427 nan 8.370 nan 0.000 0.470 236 E N 0.905 121.184 120.200 0.131 0.000 2.051 236 E HA -0.167 4.183 4.350 0.000 0.000 0.192 236 E C 2.299 178.958 176.600 0.099 0.000 0.991 236 E CA 0.730 57.232 56.400 0.170 0.000 0.799 236 E CB -0.139 29.756 29.700 0.324 0.000 0.748 236 E HN 0.250 nan 8.360 nan 0.000 0.449 237 I N 1.239 121.902 120.570 0.155 0.000 2.226 237 I HA -0.248 3.922 4.170 0.000 0.000 0.245 237 I C 2.692 178.807 176.117 -0.003 0.000 1.100 237 I CA 1.062 62.426 61.300 0.107 0.000 1.374 237 I CB -0.417 37.706 38.000 0.206 0.000 1.057 237 I HN 0.174 nan 8.210 nan 0.000 0.413 238 A N 0.374 123.202 122.820 0.013 0.000 1.969 238 A HA -0.112 4.209 4.320 0.000 0.000 0.218 238 A C 2.415 179.979 177.584 -0.034 0.000 1.169 238 A CA 1.430 53.463 52.037 -0.007 0.000 0.635 238 A CB -0.755 18.248 19.000 0.004 0.000 0.810 238 A HN 0.257 nan 8.150 nan 0.000 0.445 239 V N -0.463 119.425 119.914 -0.043 0.000 2.379 239 V HA -0.195 3.925 4.120 0.000 0.000 0.245 239 V C 2.561 178.590 176.094 -0.108 0.000 1.044 239 V CA 1.805 64.069 62.300 -0.061 0.000 1.036 239 V CB -0.668 31.123 31.823 -0.054 0.000 0.664 239 V HN 0.376 nan 8.190 nan 0.000 0.453 240 V N 1.489 121.283 119.914 -0.200 0.000 2.261 240 V HA -0.284 3.836 4.120 0.000 0.000 0.246 240 V C 2.457 178.472 176.094 -0.130 0.000 1.047 240 V CA 2.519 64.653 62.300 -0.277 0.000 1.015 240 V CB -0.916 30.479 31.823 -0.713 0.000 0.642 240 V HN 0.780 nan 8.190 nan 0.000 0.446 241 K N 0.474 120.803 120.400 -0.118 0.000 2.442 241 K HA -0.061 4.259 4.320 0.000 0.000 0.198 241 K C 2.013 178.586 176.600 -0.045 0.000 1.042 241 K CA 1.690 57.941 56.287 -0.060 0.000 0.958 241 K CB -0.378 32.101 32.500 -0.035 0.000 0.766 241 K HN 0.328 nan 8.250 nan 0.000 0.474 242 S N 0.176 115.843 115.700 -0.055 0.000 2.404 242 S HA 0.154 4.625 4.470 0.000 0.000 0.223 242 S C 1.645 176.195 174.600 -0.082 0.000 1.040 242 S CA 0.150 58.319 58.200 -0.053 0.000 0.957 242 S CB -0.170 63.005 63.200 -0.041 0.000 0.826 242 S HN 0.383 nan 8.310 nan 0.000 0.491 243 L N 0.436 121.591 121.223 -0.113 0.000 2.179 243 L HA 0.099 4.440 4.340 0.000 0.000 0.208 243 L C 0.463 177.061 176.870 -0.452 0.000 1.096 243 L CA 0.762 55.454 54.840 -0.247 0.000 0.779 243 L CB -0.250 41.655 42.059 -0.257 0.000 0.922 243 L HN 0.352 nan 8.230 nan 0.000 0.443 244 H N 0.395 119.387 119.070 -0.130 0.000 2.530 244 H HA 0.210 4.766 4.556 0.000 0.000 0.246 244 H C 0.237 175.492 175.328 -0.122 0.000 1.346 244 H CA -0.229 55.738 56.048 -0.136 0.000 1.424 244 H CB 0.791 30.451 29.762 -0.171 0.000 1.445 244 H HN 0.134 nan 8.280 nan 0.000 0.511 245 K N 0.894 121.271 120.400 -0.037 0.000 2.504 245 K HA -0.028 4.292 4.320 0.000 0.000 0.195 245 K C 1.088 177.663 176.600 -0.042 0.000 1.036 245 K CA 0.629 56.892 56.287 -0.040 0.000 0.984 245 K CB 0.403 32.875 32.500 -0.047 0.000 0.788 245 K HN 0.262 nan 8.250 nan 0.000 0.488 246 K N 0.907 121.281 120.400 -0.043 0.000 2.404 246 K HA 0.019 4.339 4.320 0.000 0.000 0.194 246 K C 0.373 176.909 176.600 -0.107 0.000 1.023 246 K CA 0.020 56.267 56.287 -0.067 0.000 1.094 246 K CB 0.585 33.044 32.500 -0.069 0.000 0.841 246 K HN 0.037 nan 8.250 nan 0.000 0.523 247 S N -0.115 115.515 115.700 -0.117 0.000 2.525 247 S HA 0.256 4.726 4.470 0.000 0.000 0.290 247 S C 0.261 174.759 174.600 -0.169 0.000 1.152 247 S CA -0.840 57.235 58.200 -0.209 0.000 1.072 247 S CB 1.538 64.584 63.200 -0.257 0.000 1.027 247 S HN -0.002 nan 8.310 nan 0.000 0.500 248 N N 0.450 119.008 118.700 -0.236 0.000 2.424 248 N HA 0.296 5.036 4.740 0.000 0.000 0.178 248 N C -0.457 175.116 175.510 0.104 0.000 1.060 248 N CA 0.427 53.445 53.050 -0.053 0.000 0.901 248 N CB -0.082 38.424 38.487 0.032 0.000 0.979 248 N HN 0.747 nan 8.380 nan 0.000 0.451 249 F N -5.404 114.532 119.950 -0.023 0.000 2.719 249 F HA 0.310 4.837 4.527 0.000 0.000 0.309 249 F C 0.517 176.327 175.800 0.016 0.000 1.138 249 F CA -1.505 56.504 58.000 0.015 0.000 0.943 249 F CB 0.325 39.348 39.000 0.038 0.000 1.304 249 F HN -0.275 nan 8.300 nan 0.000 0.445 250 Y N 2.359 122.771 120.300 0.186 0.000 1.997 250 Y HA -0.134 4.416 4.550 0.000 0.000 0.265 250 Y C 2.360 178.225 175.900 -0.058 0.000 1.193 250 Y CA 2.807 60.940 58.100 0.056 0.000 1.106 250 Y CB -0.868 37.691 38.460 0.165 0.000 0.940 250 Y HN 0.904 nan 8.280 nan 0.000 0.494 251 G N -1.026 107.985 108.800 0.352 0.000 2.479 251 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 251 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 251 G C 1.551 176.132 174.900 -0.531 0.000 1.115 251 G CA 0.856 45.826 45.100 -0.216 0.000 0.757 251 G HN 0.583 nan 8.290 nan 0.000 0.560 252 E N 0.458 120.368 120.200 -0.483 0.000 2.110 252 E HA -0.149 4.201 4.350 0.000 0.000 0.193 252 E C 2.732 179.060 176.600 -0.453 0.000 0.988 252 E CA 1.584 57.592 56.400 -0.653 0.000 0.804 252 E CB -0.124 28.893 29.700 -1.137 0.000 0.745 252 E HN 0.375 nan 8.360 nan 0.000 0.458 253 V N -0.984 118.663 119.914 -0.446 0.000 2.407 253 V HA -0.231 3.890 4.120 0.000 0.000 0.248 253 V C 2.004 177.973 176.094 -0.208 0.000 1.055 253 V CA 1.536 63.578 62.300 -0.430 0.000 1.049 253 V CB -1.218 30.215 31.823 -0.650 0.000 0.662 253 V HN 0.205 nan 8.190 nan 0.000 0.455 254 Y N 1.587 121.825 120.300 -0.104 0.000 2.145 254 Y HA -0.121 4.429 4.550 0.000 0.000 0.286 254 Y C 2.542 178.488 175.900 0.077 0.000 1.145 254 Y CA 1.934 60.076 58.100 0.070 0.000 1.148 254 Y CB -0.956 37.567 38.460 0.104 0.000 0.981 254 Y HN 0.390 nan 8.280 nan 0.000 0.507 255 D N 0.118 120.570 120.400 0.086 0.000 2.149 255 D HA -0.199 4.441 4.640 0.000 0.000 0.198 255 D C 2.141 178.435 176.300 -0.010 0.000 0.990 255 D CA 1.351 55.420 54.000 0.115 0.000 0.839 255 D CB -0.160 40.669 40.800 0.050 0.000 0.948 255 D HN 0.208 nan 8.370 nan 0.000 0.460 256 K N -0.940 119.350 120.400 -0.183 0.000 2.152 256 K HA -0.160 4.161 4.320 0.000 0.000 0.206 256 K C 0.913 177.249 176.600 -0.441 0.000 1.048 256 K CA 1.003 57.059 56.287 -0.384 0.000 0.933 256 K CB -0.211 31.913 32.500 -0.627 0.000 0.721 256 K HN 0.199 nan 8.250 nan 0.000 0.447 257 F N -0.089 119.860 119.950 -0.002 0.000 2.693 257 F HA 0.281 4.808 4.527 0.000 0.000 0.303 257 F C 1.167 176.998 175.800 0.053 0.000 1.097 257 F CA 0.351 58.362 58.000 0.018 0.000 1.330 257 F CB 0.851 39.869 39.000 0.030 0.000 1.067 257 F HN 0.224 nan 8.300 nan 0.000 0.565 258 G N 1.045 109.956 108.800 0.185 0.000 2.182 258 G HA2 -0.287 3.674 3.960 0.000 0.000 0.248 258 G HA3 -0.287 3.674 3.960 0.000 0.000 0.248 258 G C 0.304 175.326 174.900 0.204 0.000 1.042 258 G CA 0.153 45.350 45.100 0.162 0.000 0.775 258 G HN 0.414 nan 8.290 nan 0.000 0.501 259 L N -1.148 120.240 121.223 0.275 0.000 3.218 259 L HA 0.519 4.859 4.340 0.000 0.000 0.279 259 L C 0.254 177.314 176.870 0.316 0.000 1.287 259 L CA -0.319 54.675 54.840 0.256 0.000 1.024 259 L CB 0.378 42.615 42.059 0.297 0.000 1.409 259 L HN 0.163 nan 8.230 nan 0.000 0.580 260 F N 0.538 120.539 119.950 0.084 0.000 2.576 260 F HA 0.559 5.086 4.527 0.000 0.000 0.365 260 F C 0.847 176.669 175.800 0.036 0.000 1.506 260 F CA -0.213 57.822 58.000 0.058 0.000 1.113 260 F CB 0.898 39.977 39.000 0.132 0.000 1.293 260 F HN 0.046 nan 8.300 nan 0.000 0.540 261 G N 0.429 109.192 108.800 -0.062 0.000 2.255 261 G HA2 -0.294 3.666 3.960 0.000 0.000 0.196 261 G HA3 -0.294 3.666 3.960 0.000 0.000 0.196 261 G C 1.235 176.127 174.900 -0.013 0.000 0.998 261 G CA 0.184 45.231 45.100 -0.088 0.000 0.656 261 G HN 0.326 nan 8.290 nan 0.000 0.490 262 N N 1.044 119.768 118.700 0.040 0.000 2.205 262 N HA -0.040 4.701 4.740 0.000 0.000 0.186 262 N C 1.308 176.834 175.510 0.027 0.000 1.015 262 N CA 1.950 55.034 53.050 0.055 0.000 0.862 262 N CB -0.160 38.388 38.487 0.103 0.000 0.986 262 N HN 0.851 nan 8.380 nan 0.000 0.429 263 T N -2.423 112.132 114.554 0.002 0.000 2.916 263 T HA 0.479 4.829 4.350 0.000 0.000 0.292 263 T C -3.048 171.607 174.700 -0.075 0.000 1.064 263 T CA -2.250 59.825 62.100 -0.041 0.000 1.011 263 T CB 2.099 70.947 68.868 -0.035 0.000 1.152 263 T HN -0.293 nan 8.240 nan 0.000 0.510 264 P HA 0.218 nan 4.420 nan 0.000 0.260 264 P C -0.643 176.676 177.300 0.031 0.000 1.172 264 P CA 0.311 63.335 63.100 -0.126 0.000 0.760 264 P CB 0.096 31.481 31.700 -0.525 0.000 0.773 265 T N 4.540 119.120 114.554 0.043 0.000 2.848 265 T HA 0.501 4.851 4.350 0.000 0.000 0.285 265 T C -0.319 174.277 174.700 -0.173 0.000 0.995 265 T CA -0.527 61.531 62.100 -0.069 0.000 0.970 265 T CB 0.635 69.389 68.868 -0.191 0.000 0.976 265 T HN 0.116 nan 8.240 nan 0.000 0.441 266 L N 3.823 124.889 121.223 -0.262 0.000 2.287 266 L HA 0.596 4.936 4.340 0.000 0.000 0.287 266 L C -0.343 176.340 176.870 -0.313 0.000 1.022 266 L CA -0.726 53.886 54.840 -0.381 0.000 0.814 266 L CB 1.156 42.914 42.059 -0.501 0.000 1.217 266 L HN 0.343 nan 8.230 nan 0.000 0.420 267 M N 3.205 122.619 119.600 -0.310 0.000 2.134 267 M HA 0.440 4.920 4.480 0.000 0.000 0.310 267 M C -0.120 175.996 176.300 -0.306 0.000 0.966 267 M CA -0.547 54.596 55.300 -0.263 0.000 0.922 267 M CB 1.712 34.212 32.600 -0.166 0.000 1.537 267 M HN 0.610 nan 8.290 nan 0.000 0.424 268 A N 3.016 125.578 122.820 -0.430 0.000 2.388 268 A HA 0.553 4.873 4.320 0.000 0.000 0.257 268 A C 0.718 178.135 177.584 -0.279 0.000 1.095 268 A CA 0.318 51.984 52.037 -0.619 0.000 0.791 268 A CB 0.045 18.282 19.000 -1.273 0.000 1.029 268 A HN 1.033 nan 8.150 nan 0.000 0.489 269 H N 0.186 119.186 119.070 -0.117 0.000 4.806 269 H HA -0.239 4.318 4.556 0.000 0.000 0.061 269 H C 1.027 176.358 175.328 0.003 0.000 0.604 269 H CA 1.152 57.182 56.048 -0.030 0.000 0.938 269 H CB -2.114 27.636 29.762 -0.020 0.000 0.431 269 H HN 1.395 nan 8.280 nan 0.000 0.803 270 C N 1.498 120.871 119.300 0.121 0.000 3.563 270 C HA -0.177 4.284 4.460 0.000 0.000 0.284 270 C C 2.248 177.309 174.990 0.119 0.000 1.356 270 C CA 0.824 59.886 59.018 0.072 0.000 2.166 270 C CB -2.832 24.904 27.740 -0.006 0.000 1.399 270 C HN 0.447 nan 8.230 nan 0.000 0.583 271 I N -0.201 120.375 120.570 0.010 0.000 2.339 271 I HA -0.062 4.108 4.170 0.000 0.000 0.245 271 I C 1.920 177.895 176.117 -0.235 0.000 1.096 271 I CA 1.239 62.428 61.300 -0.184 0.000 1.408 271 I CB -0.335 37.380 38.000 -0.476 0.000 1.092 271 I HN 0.599 nan 8.210 nan 0.000 0.423 272 H N 0.792 119.936 119.070 0.123 0.000 2.524 272 H HA 0.330 4.886 4.556 0.000 0.000 0.299 272 H C 0.344 175.745 175.328 0.123 0.000 1.074 272 H CA -0.218 55.897 56.048 0.112 0.000 1.115 272 H CB -0.028 29.795 29.762 0.101 0.000 1.522 272 H HN 0.106 nan 8.280 nan 0.000 0.543 273 S N 1.970 117.784 115.700 0.191 0.000 2.546 273 S HA 0.044 4.514 4.470 0.000 0.000 0.290 273 S C 0.998 175.653 174.600 0.091 0.000 1.290 273 S CA -0.226 58.048 58.200 0.124 0.000 1.069 273 S CB 0.762 63.986 63.200 0.041 0.000 0.846 273 S HN 0.564 nan 8.310 nan 0.000 0.495 274 S N 2.635 118.355 115.700 0.032 0.000 2.617 274 S HA 0.258 4.728 4.470 0.000 0.000 0.259 274 S C 1.131 175.682 174.600 -0.082 0.000 1.301 274 S CA -0.573 57.621 58.200 -0.009 0.000 0.984 274 S CB 0.456 63.643 63.200 -0.022 0.000 0.954 274 S HN 0.635 nan 8.310 nan 0.000 0.572 275 K N 0.762 121.125 120.400 -0.061 0.000 2.063 275 K HA -0.132 4.188 4.320 0.000 0.000 0.208 275 K C 1.836 178.339 176.600 -0.161 0.000 1.048 275 K CA 2.014 58.261 56.287 -0.067 0.000 0.928 275 K CB -0.557 31.926 32.500 -0.029 0.000 0.713 275 K HN 0.714 nan 8.250 nan 0.000 0.442 276 E N 0.311 120.353 120.200 -0.262 0.000 2.072 276 E HA -0.177 4.173 4.350 0.000 0.000 0.191 276 E C 1.887 178.002 176.600 -0.808 0.000 0.985 276 E CA 1.509 57.650 56.400 -0.430 0.000 0.801 276 E CB -0.167 29.303 29.700 -0.384 0.000 0.750 276 E HN 0.517 nan 8.360 nan 0.000 0.452 277 E N 0.301 119.847 120.200 -1.091 0.000 2.110 277 E HA -0.187 4.163 4.350 0.000 0.000 0.193 277 E C 1.729 178.163 176.600 -0.276 0.000 0.988 277 E CA 0.949 56.849 56.400 -0.834 0.000 0.804 277 E CB 0.042 29.499 29.700 -0.406 0.000 0.745 277 E HN 0.118 nan 8.360 nan 0.000 0.458 278 I N 1.658 122.085 120.570 -0.238 0.000 2.179 278 I HA -0.250 3.920 4.170 0.000 0.000 0.242 278 I C 1.909 177.949 176.117 -0.127 0.000 1.088 278 I CA 1.427 62.615 61.300 -0.186 0.000 1.357 278 I CB -1.524 36.397 38.000 -0.132 0.000 1.051 278 I HN 0.253 nan 8.210 nan 0.000 0.409 279 N N 0.551 119.185 118.700 -0.111 0.000 2.120 279 N HA -0.207 4.533 4.740 0.000 0.000 0.188 279 N C 1.880 177.388 175.510 -0.005 0.000 1.024 279 N CA 0.696 53.714 53.050 -0.052 0.000 0.852 279 N CB -0.088 38.373 38.487 -0.043 0.000 1.003 279 N HN 0.143 nan 8.380 nan 0.000 0.424 280 L N 1.567 122.804 121.223 0.024 0.000 2.046 280 L HA -0.055 4.285 4.340 0.000 0.000 0.208 280 L C 1.847 178.829 176.870 0.187 0.000 1.077 280 L CA 1.308 56.258 54.840 0.182 0.000 0.747 280 L CB -0.423 41.853 42.059 0.363 0.000 0.896 280 L HN 0.181 nan 8.230 nan 0.000 0.432 281 I N -0.410 120.240 120.570 0.134 0.000 2.151 281 I HA -0.350 3.820 4.170 0.000 0.000 0.243 281 I C 2.526 178.585 176.117 -0.097 0.000 1.080 281 I CA 1.669 62.940 61.300 -0.049 0.000 1.339 281 I CB -0.403 37.526 38.000 -0.117 0.000 1.039 281 I HN 0.280 nan 8.210 nan 0.000 0.409 282 K N 1.467 121.827 120.400 -0.067 0.000 2.002 282 K HA -0.215 4.106 4.320 0.000 0.000 0.209 282 K C 2.209 178.793 176.600 -0.027 0.000 1.048 282 K CA 1.650 57.904 56.287 -0.054 0.000 0.930 282 K CB -0.409 32.067 32.500 -0.040 0.000 0.714 282 K HN 0.082 nan 8.250 nan 0.000 0.438 283 R N 0.074 120.576 120.500 0.003 0.000 2.080 283 R HA -0.102 4.238 4.340 0.000 0.000 0.236 283 R C 1.071 177.380 176.300 0.015 0.000 1.137 283 R CA 2.070 58.183 56.100 0.021 0.000 0.943 283 R CB -0.336 29.995 30.300 0.052 0.000 0.846 283 R HN 0.243 nan 8.270 nan 0.000 0.431 284 N N 0.842 119.551 118.700 0.016 0.000 2.461 284 N HA -0.074 4.666 4.740 0.000 0.000 0.188 284 N C -0.298 175.166 175.510 -0.076 0.000 1.134 284 N CA 0.551 53.595 53.050 -0.009 0.000 0.878 284 N CB -0.128 38.374 38.487 0.026 0.000 0.972 284 N HN 0.310 nan 8.380 nan 0.000 0.456 285 N N -0.525 118.127 118.700 -0.080 0.000 2.738 285 N HA -0.177 4.563 4.740 0.000 0.000 0.249 285 N C -1.235 174.192 175.510 -0.139 0.000 1.047 285 N CA 0.184 53.181 53.050 -0.087 0.000 0.707 285 N CB -1.273 37.182 38.487 -0.053 0.000 0.937 285 N HN -0.094 nan 8.380 nan 0.000 0.545 286 V N 0.490 120.263 119.914 -0.235 0.000 2.732 286 V HA 0.333 4.453 4.120 0.000 0.000 0.297 286 V C 1.035 176.988 176.094 -0.235 0.000 1.060 286 V CA -0.033 62.067 62.300 -0.334 0.000 1.038 286 V CB 1.670 33.093 31.823 -0.667 0.000 1.003 286 V HN 0.333 nan 8.190 nan 0.000 0.481 287 T N 5.653 120.079 114.554 -0.213 0.000 2.767 287 T HA 0.535 4.885 4.350 0.000 0.000 0.284 287 T C -0.099 174.462 174.700 -0.231 0.000 0.973 287 T CA -0.093 61.896 62.100 -0.185 0.000 0.996 287 T CB 0.499 69.262 68.868 -0.175 0.000 0.927 287 T HN 0.350 nan 8.240 nan 0.000 0.456 288 I N 3.372 123.832 120.570 -0.184 0.000 2.342 288 I HA 0.257 4.428 4.170 0.000 0.000 0.291 288 I C -0.128 175.905 176.117 -0.141 0.000 1.010 288 I CA -0.761 60.439 61.300 -0.167 0.000 1.308 288 I CB 1.284 39.205 38.000 -0.132 0.000 1.400 288 I HN 0.259 nan 8.210 nan 0.000 0.488 289 V N 6.031 125.833 119.914 -0.187 0.000 2.318 289 V HA 0.100 4.220 4.120 0.000 0.000 0.271 289 V C 0.035 176.068 176.094 -0.103 0.000 1.030 289 V CA -0.645 61.547 62.300 -0.180 0.000 0.844 289 V CB 0.492 32.142 31.823 -0.289 0.000 1.015 289 V HN 0.550 nan 8.190 nan 0.000 0.460 290 H N 4.690 123.690 119.070 -0.118 0.000 2.878 290 H HA 0.286 4.842 4.556 0.000 0.000 0.290 290 H C -0.351 174.927 175.328 -0.085 0.000 1.065 290 H CA -0.790 55.216 56.048 -0.071 0.000 1.477 290 H CB 0.637 30.387 29.762 -0.020 0.000 1.484 290 H HN 0.666 nan 8.280 nan 0.000 0.504 291 C N 10.169 129.338 119.300 -0.219 0.000 2.955 291 C HA 0.181 4.641 4.460 0.000 0.000 0.262 291 C C -1.081 173.749 174.990 -0.266 0.000 1.279 291 C CA -1.024 57.853 59.018 -0.234 0.000 1.615 291 C CB 0.427 28.094 27.740 -0.121 0.000 1.755 291 C HN 0.778 nan 8.230 nan 0.000 0.452 292 P HA -0.200 nan 4.420 nan 0.000 0.216 292 P C 1.608 178.819 177.300 -0.148 0.000 1.153 292 P CA 2.399 65.287 63.100 -0.353 0.000 0.858 292 P CB -0.086 31.451 31.700 -0.272 0.000 0.789 293 T N -2.895 111.557 114.554 -0.171 0.000 2.821 293 T HA -0.121 4.229 4.350 0.000 0.000 0.267 293 T C 2.247 176.903 174.700 -0.072 0.000 1.046 293 T CA 1.699 63.668 62.100 -0.218 0.000 1.139 293 T CB -1.292 67.316 68.868 -0.434 0.000 0.871 293 T HN 0.111 nan 8.240 nan 0.000 0.454 294 S N 1.878 117.523 115.700 -0.093 0.000 2.368 294 S HA -0.155 4.315 4.470 0.000 0.000 0.224 294 S C 2.089 176.609 174.600 -0.132 0.000 1.029 294 S CA 1.313 59.460 58.200 -0.089 0.000 0.988 294 S CB -0.802 62.420 63.200 0.037 0.000 0.838 294 S HN 0.553 nan 8.310 nan 0.000 0.462 295 N N 0.771 119.388 118.700 -0.139 0.000 2.149 295 N HA -0.036 4.704 4.740 0.000 0.000 0.188 295 N C 1.313 176.711 175.510 -0.187 0.000 1.019 295 N CA 1.301 54.225 53.050 -0.210 0.000 0.857 295 N CB -0.690 37.635 38.487 -0.269 0.000 0.997 295 N HN 0.425 nan 8.380 nan 0.000 0.426 296 F N 1.542 121.460 119.950 -0.055 0.000 2.098 296 F HA 0.014 4.541 4.527 0.000 0.000 0.294 296 F C 2.097 177.847 175.800 -0.082 0.000 1.107 296 F CA 0.762 58.742 58.000 -0.034 0.000 1.234 296 F CB -0.717 38.289 39.000 0.010 0.000 1.002 296 F HN 0.019 nan 8.300 nan 0.000 0.472 297 N N 0.390 119.135 118.700 0.075 0.000 2.149 297 N HA -0.143 4.597 4.740 0.000 0.000 0.188 297 N C 1.779 177.203 175.510 -0.143 0.000 1.019 297 N CA 1.199 54.213 53.050 -0.061 0.000 0.857 297 N CB -0.549 37.870 38.487 -0.113 0.000 0.997 297 N HN 0.275 nan 8.380 nan 0.000 0.426 298 L N -0.428 120.673 121.223 -0.204 0.000 2.592 298 L HA 0.206 4.546 4.340 0.000 0.000 0.227 298 L C 0.867 177.664 176.870 -0.122 0.000 1.127 298 L CA -0.004 54.684 54.840 -0.254 0.000 0.884 298 L CB -0.297 41.523 42.059 -0.398 0.000 1.065 298 L HN 0.158 nan 8.230 nan 0.000 0.457 299 G N 0.161 108.928 108.800 -0.056 0.000 2.273 299 G HA2 -0.306 3.654 3.960 0.000 0.000 0.280 299 G HA3 -0.306 3.654 3.960 0.000 0.000 0.280 299 G C 0.900 175.798 174.900 -0.004 0.000 1.047 299 G CA 0.597 45.697 45.100 -0.001 0.000 0.869 299 G HN 0.375 nan 8.290 nan 0.000 0.502 300 S N -0.712 114.959 115.700 -0.049 0.000 2.368 300 S HA 0.413 4.883 4.470 0.000 0.000 0.224 300 S C 1.586 176.231 174.600 0.075 0.000 1.029 300 S CA 1.677 59.869 58.200 -0.014 0.000 0.988 300 S CB 0.042 63.161 63.200 -0.134 0.000 0.838 300 S HN 2.220 nan 8.310 nan 0.000 0.462 301 G N 0.072 108.856 108.800 -0.026 0.000 2.362 301 G HA2 0.269 4.229 3.960 0.000 0.000 0.288 301 G HA3 0.269 4.229 3.960 0.000 0.000 0.288 301 G C -1.761 173.053 174.900 -0.144 0.000 1.305 301 G CA -1.032 44.062 45.100 -0.011 0.000 0.910 301 G HN 0.112 nan 8.290 nan 0.000 0.518 302 M N 1.218 120.749 119.600 -0.116 0.000 2.134 302 M HA 0.453 4.933 4.480 0.000 0.000 0.310 302 M C 0.260 176.487 176.300 -0.122 0.000 0.966 302 M CA -0.466 54.745 55.300 -0.148 0.000 0.922 302 M CB 2.107 34.657 32.600 -0.083 0.000 1.537 302 M HN 0.641 nan 8.290 nan 0.000 0.424 303 M N 6.216 125.747 119.600 -0.114 0.000 2.238 303 M HA 0.231 4.711 4.480 0.000 0.000 0.350 303 M C -1.950 174.171 176.300 -0.298 0.000 1.321 303 M CA -1.078 54.111 55.300 -0.185 0.000 1.097 303 M CB 0.841 33.355 32.600 -0.143 0.000 1.713 303 M HN 0.283 nan 8.290 nan 0.000 0.455 304 P HA 0.094 nan 4.420 nan 0.000 0.232 304 P C 0.499 177.395 177.300 -0.672 0.000 1.814 304 P CA -0.197 62.632 63.100 -0.451 0.000 1.085 304 P CB 0.060 31.520 31.700 -0.401 0.000 1.901 305 V N 2.644 122.275 119.914 -0.471 0.000 2.332 305 V HA -0.260 3.860 4.120 0.000 0.000 0.248 305 V C 2.770 178.746 176.094 -0.196 0.000 1.055 305 V CA 1.994 64.076 62.300 -0.363 0.000 1.038 305 V CB -1.155 30.494 31.823 -0.290 0.000 0.651 305 V HN 0.346 nan 8.190 nan 0.000 0.450 306 R N 0.977 121.395 120.500 -0.136 0.000 2.096 306 R HA -0.159 4.181 4.340 0.000 0.000 0.235 306 R C 2.249 178.515 176.300 -0.057 0.000 1.127 306 R CA 1.860 57.923 56.100 -0.063 0.000 0.968 306 R CB -0.633 29.651 30.300 -0.026 0.000 0.861 306 R HN 0.536 nan 8.270 nan 0.000 0.440 307 K N -1.066 119.261 120.400 -0.121 0.000 2.057 307 K HA -0.184 4.136 4.320 0.000 0.000 0.207 307 K C 1.590 178.241 176.600 0.085 0.000 1.049 307 K CA 1.546 57.798 56.287 -0.059 0.000 0.931 307 K CB -0.197 32.223 32.500 -0.133 0.000 0.714 307 K HN 0.188 nan 8.250 nan 0.000 0.440 308 Y N 0.927 121.202 120.300 -0.041 0.000 2.220 308 Y HA -0.099 4.451 4.550 0.000 0.000 0.291 308 Y C 2.093 177.973 175.900 -0.034 0.000 1.129 308 Y CA 0.596 58.670 58.100 -0.044 0.000 1.161 308 Y CB -0.667 37.755 38.460 -0.064 0.000 0.997 308 Y HN 0.009 nan 8.280 nan 0.000 0.522 309 L N -0.130 121.169 121.223 0.126 0.000 2.141 309 L HA -0.220 4.120 4.340 0.000 0.000 0.209 309 L C 1.904 178.798 176.870 0.040 0.000 1.094 309 L CA 1.013 55.892 54.840 0.064 0.000 0.763 309 L CB -0.457 41.620 42.059 0.031 0.000 0.908 309 L HN 0.183 nan 8.230 nan 0.000 0.437 310 N N 0.198 118.920 118.700 0.037 0.000 2.309 310 N HA -0.093 4.648 4.740 0.000 0.000 0.182 310 N C 1.683 177.209 175.510 0.028 0.000 1.018 310 N CA 1.061 54.125 53.050 0.022 0.000 0.876 310 N CB -0.108 38.389 38.487 0.017 0.000 0.972 310 N HN 0.328 nan 8.380 nan 0.000 0.434 311 L N -0.700 120.551 121.223 0.047 0.000 2.591 311 L HA 0.185 4.525 4.340 0.000 0.000 0.228 311 L C 1.177 178.059 176.870 0.020 0.000 1.133 311 L CA 0.198 55.059 54.840 0.034 0.000 0.880 311 L CB -0.247 41.838 42.059 0.044 0.000 1.033 311 L HN 0.170 nan 8.230 nan 0.000 0.450 312 G N 0.708 109.522 108.800 0.024 0.000 2.148 312 G HA2 -0.282 3.678 3.960 0.000 0.000 0.254 312 G HA3 -0.282 3.678 3.960 0.000 0.000 0.254 312 G C 0.315 175.221 174.900 0.011 0.000 0.981 312 G CA -0.194 44.916 45.100 0.017 0.000 0.670 312 G HN 0.292 nan 8.290 nan 0.000 0.528 313 I N 0.801 121.376 120.570 0.008 0.000 2.634 313 I HA 0.097 4.267 4.170 0.000 0.000 0.284 313 I C 0.651 176.765 176.117 -0.006 0.000 1.124 313 I CA -0.341 60.944 61.300 -0.025 0.000 1.417 313 I CB 0.434 38.390 38.000 -0.074 0.000 1.396 313 I HN 0.156 nan 8.210 nan 0.000 0.571 314 N N 4.830 123.513 118.700 -0.028 0.000 2.452 314 N HA 0.276 5.017 4.740 0.000 0.000 0.266 314 N C -1.173 174.323 175.510 -0.024 0.000 1.175 314 N CA -0.203 52.841 53.050 -0.011 0.000 0.945 314 N CB 0.934 39.407 38.487 -0.022 0.000 1.063 314 N HN 0.207 nan 8.380 nan 0.000 0.472 315 V N 2.869 122.791 119.914 0.013 0.000 2.531 315 V HA 0.488 4.609 4.120 0.000 0.000 0.301 315 V C 0.166 176.265 176.094 0.009 0.000 1.034 315 V CA -0.782 61.526 62.300 0.015 0.000 0.865 315 V CB 1.325 33.182 31.823 0.057 0.000 0.995 315 V HN 0.457 nan 8.190 nan 0.000 0.424 316 V N 3.177 123.074 119.914 -0.027 0.000 3.182 316 V HA 0.747 4.867 4.120 0.000 0.000 0.311 316 V C -0.711 175.368 176.094 -0.025 0.000 1.221 316 V CA -1.051 61.220 62.300 -0.048 0.000 1.060 316 V CB 2.242 33.999 31.823 -0.109 0.000 1.164 316 V HN 0.602 nan 8.190 nan 0.000 0.466 317 L N 0.612 121.801 121.223 -0.058 0.000 2.342 317 L HA 0.927 5.267 4.340 0.000 0.000 0.271 317 L C 0.305 177.113 176.870 -0.103 0.000 1.008 317 L CA -0.232 54.566 54.840 -0.070 0.000 0.818 317 L CB 1.979 43.989 42.059 -0.082 0.000 1.296 317 L HN 1.046 nan 8.230 nan 0.000 0.427 318 G N -0.690 108.039 108.800 -0.117 0.000 2.612 318 G HA2 0.414 4.375 3.960 0.000 0.000 0.298 318 G HA3 0.414 4.375 3.960 0.000 0.000 0.298 318 G C 0.249 175.078 174.900 -0.118 0.000 1.336 318 G CA 0.052 45.093 45.100 -0.099 0.000 0.953 318 G HN 0.629 nan 8.290 nan 0.000 0.482 319 S N 0.170 115.800 115.700 -0.116 0.000 2.425 319 S HA 0.019 4.489 4.470 0.000 0.000 0.225 319 S C 1.006 175.551 174.600 -0.091 0.000 1.024 319 S CA 1.145 59.268 58.200 -0.128 0.000 0.951 319 S CB -0.110 63.016 63.200 -0.123 0.000 0.796 319 S HN 0.921 nan 8.310 nan 0.000 0.498 320 D N 1.632 121.991 120.400 -0.068 0.000 2.686 320 D HA -0.182 4.458 4.640 0.000 0.000 0.235 320 D C 0.059 176.382 176.300 0.039 0.000 1.160 320 D CA 0.775 54.782 54.000 0.011 0.000 0.645 320 D CB -2.154 38.761 40.800 0.192 0.000 1.039 320 D HN 0.820 nan 8.370 nan 0.000 0.423 321 I N -3.531 117.044 120.570 0.009 0.000 2.880 321 I HA 0.177 4.347 4.170 0.000 0.000 0.296 321 I C 1.602 177.793 176.117 0.123 0.000 1.220 321 I CA 0.446 61.774 61.300 0.046 0.000 1.435 321 I CB 0.929 38.962 38.000 0.055 0.000 1.339 321 I HN 0.217 nan 8.210 nan 0.000 0.583 322 S N 3.074 118.833 115.700 0.100 0.000 1.211 322 S HA -0.215 4.255 4.470 0.000 0.000 0.253 322 S C 1.386 176.076 174.600 0.149 0.000 0.562 322 S CA 1.087 59.396 58.200 0.182 0.000 0.966 322 S CB -1.815 61.574 63.200 0.315 0.000 0.860 322 S HN 1.257 nan 8.310 nan 0.000 0.490 323 A N 1.959 124.801 122.820 0.038 0.000 1.858 323 A HA 0.447 4.767 4.320 0.000 0.000 0.216 323 A C 1.562 179.041 177.584 -0.174 0.000 1.190 323 A CA 1.842 53.652 52.037 -0.379 0.000 0.617 323 A CB -1.367 17.343 19.000 -0.483 0.000 0.827 323 A HN 1.619 nan 8.150 nan 0.000 0.443 324 G N -0.831 107.920 108.800 -0.081 0.000 2.403 324 G HA2 0.387 4.347 3.960 0.000 0.000 0.259 324 G HA3 0.387 4.347 3.960 0.000 0.000 0.259 324 G C 0.517 175.368 174.900 -0.081 0.000 1.244 324 G CA 0.393 45.438 45.100 -0.092 0.000 0.849 324 G HN 0.661 nan 8.290 nan 0.000 0.532 325 H N 0.332 119.322 119.070 -0.132 0.000 2.539 325 H HA 0.126 4.683 4.556 0.000 0.000 0.267 325 H C 0.169 175.450 175.328 -0.077 0.000 0.982 325 H CA 0.645 56.633 56.048 -0.100 0.000 1.146 325 H CB 0.282 29.982 29.762 -0.103 0.000 1.382 325 H HN 0.361 nan 8.280 nan 0.000 0.577 326 T N -0.458 113.804 114.554 -0.485 0.000 2.956 326 T HA 0.298 4.648 4.350 0.000 0.000 0.312 326 T C 0.330 174.921 174.700 -0.182 0.000 1.151 326 T CA -0.473 61.441 62.100 -0.310 0.000 1.024 326 T CB 1.137 69.766 68.868 -0.399 0.000 1.140 326 T HN 0.283 nan 8.240 nan 0.000 0.473 327 C N 2.398 121.652 119.300 -0.076 0.000 2.539 327 C HA 0.285 4.746 4.460 0.000 0.000 0.268 327 C C 1.615 176.569 174.990 -0.060 0.000 1.395 327 C CA -0.014 58.980 59.018 -0.039 0.000 1.757 327 C CB -0.909 26.854 27.740 0.037 0.000 1.851 327 C HN 0.856 nan 8.230 nan 0.000 0.545 328 S N 0.922 116.591 115.700 -0.051 0.000 2.443 328 S HA 0.156 4.626 4.470 0.000 0.000 0.284 328 S C 0.662 175.199 174.600 -0.105 0.000 1.206 328 S CA -0.344 57.846 58.200 -0.018 0.000 1.074 328 S CB 0.184 63.414 63.200 0.052 0.000 0.963 328 S HN 0.397 nan 8.310 nan 0.000 0.501 329 L N 6.263 127.350 121.223 -0.228 0.000 2.395 329 L HA 0.238 4.578 4.340 0.000 0.000 0.218 329 L C 1.213 177.881 176.870 -0.338 0.000 1.130 329 L CA 1.414 56.066 54.840 -0.314 0.000 0.826 329 L CB -0.605 41.208 42.059 -0.410 0.000 0.941 329 L HN 0.768 nan 8.230 nan 0.000 0.451 330 F N -0.500 119.386 119.950 -0.106 0.000 2.146 330 F HA -0.152 4.375 4.527 0.000 0.000 0.298 330 F C 2.297 177.997 175.800 -0.167 0.000 1.096 330 F CA 1.056 58.963 58.000 -0.155 0.000 1.275 330 F CB -0.553 38.269 39.000 -0.296 0.000 1.008 330 F HN -0.050 nan 8.300 nan 0.000 0.480 331 K N 0.234 120.656 120.400 0.038 0.000 2.148 331 K HA -0.046 4.274 4.320 0.000 0.000 0.204 331 K C 2.232 178.908 176.600 0.126 0.000 1.050 331 K CA 0.871 57.194 56.287 0.061 0.000 0.942 331 K CB -0.880 31.663 32.500 0.071 0.000 0.724 331 K HN 0.179 nan 8.250 nan 0.000 0.446 332 V N 1.808 121.723 119.914 0.002 0.000 2.427 332 V HA -0.202 3.919 4.120 0.000 0.000 0.248 332 V C 2.335 178.448 176.094 0.031 0.000 1.051 332 V CA 1.299 63.591 62.300 -0.012 0.000 1.048 332 V CB -0.388 31.363 31.823 -0.119 0.000 0.666 332 V HN 0.191 nan 8.190 nan 0.000 0.456 333 I N 0.444 121.007 120.570 -0.012 0.000 2.163 333 I HA -0.280 3.890 4.170 0.000 0.000 0.243 333 I C 2.675 178.797 176.117 0.007 0.000 1.085 333 I CA 1.615 62.922 61.300 0.012 0.000 1.347 333 I CB -0.550 37.468 38.000 0.030 0.000 1.044 333 I HN 0.313 nan 8.210 nan 0.000 0.408 334 A N 0.064 122.830 122.820 -0.091 0.000 1.877 334 A HA -0.249 4.071 4.320 0.000 0.000 0.216 334 A C 2.154 179.735 177.584 -0.006 0.000 1.186 334 A CA 1.542 53.449 52.037 -0.218 0.000 0.620 334 A CB -1.080 17.661 19.000 -0.432 0.000 0.822 334 A HN 0.406 nan 8.150 nan 0.000 0.443 335 Y N -0.109 120.211 120.300 0.033 0.000 2.274 335 Y HA -0.090 4.460 4.550 0.000 0.000 0.290 335 Y C 2.863 178.875 175.900 0.187 0.000 1.145 335 Y CA 0.999 59.186 58.100 0.145 0.000 1.203 335 Y CB -0.295 38.268 38.460 0.172 0.000 0.984 335 Y HN 0.351 nan 8.280 nan 0.000 0.533 336 A N 0.065 123.040 122.820 0.258 0.000 1.898 336 A HA -0.152 4.168 4.320 0.000 0.000 0.216 336 A C 2.201 179.939 177.584 0.258 0.000 1.181 336 A CA 1.640 53.836 52.037 0.265 0.000 0.620 336 A CB -0.938 18.194 19.000 0.220 0.000 0.819 336 A HN 0.466 nan 8.150 nan 0.000 0.442 337 I N -0.516 120.168 120.570 0.191 0.000 2.179 337 I HA -0.325 3.845 4.170 0.000 0.000 0.242 337 I C 2.810 179.011 176.117 0.140 0.000 1.088 337 I CA 1.654 63.053 61.300 0.165 0.000 1.357 337 I CB -0.506 37.588 38.000 0.156 0.000 1.051 337 I HN 0.434 nan 8.210 nan 0.000 0.409 338 Q N 0.356 120.239 119.800 0.138 0.000 2.084 338 Q HA -0.237 4.104 4.340 0.000 0.000 0.202 338 Q C 2.092 178.222 176.000 0.216 0.000 0.978 338 Q CA 1.686 57.556 55.803 0.111 0.000 0.844 338 Q CB -0.414 28.343 28.738 0.032 0.000 0.898 338 Q HN 0.519 nan 8.270 nan 0.000 0.426 339 N N 0.425 119.324 118.700 0.332 0.000 2.120 339 N HA -0.166 4.575 4.740 0.000 0.000 0.188 339 N C 1.789 177.437 175.510 0.230 0.000 1.024 339 N CA 1.703 54.961 53.050 0.348 0.000 0.852 339 N CB 0.046 38.709 38.487 0.295 0.000 1.003 339 N HN 0.260 nan 8.380 nan 0.000 0.424 340 S N 0.037 115.865 115.700 0.214 0.000 2.428 340 S HA -0.003 4.468 4.470 0.000 0.000 0.230 340 S C 1.769 176.540 174.600 0.283 0.000 1.014 340 S CA 0.544 58.865 58.200 0.202 0.000 0.957 340 S CB -0.128 63.188 63.200 0.193 0.000 0.784 340 S HN 0.283 nan 8.310 nan 0.000 0.499 341 K N 0.389 120.928 120.400 0.232 0.000 2.211 341 K HA 0.119 4.439 4.320 0.000 0.000 0.203 341 K C 1.729 178.552 176.600 0.371 0.000 1.050 341 K CA 0.942 57.383 56.287 0.257 0.000 0.945 341 K CB -0.176 32.308 32.500 -0.027 0.000 0.732 341 K HN 0.357 nan 8.250 nan 0.000 0.451 342 I N 1.478 122.201 120.570 0.256 0.000 2.333 342 I HA -0.185 3.985 4.170 0.000 0.000 0.246 342 I C 1.853 178.084 176.117 0.190 0.000 1.106 342 I CA 1.225 62.649 61.300 0.208 0.000 1.411 342 I CB -0.634 37.476 38.000 0.184 0.000 1.082 342 I HN 0.054 nan 8.210 nan 0.000 0.420 343 K N -0.193 120.322 120.400 0.192 0.000 2.097 343 K HA -0.231 4.089 4.320 0.000 0.000 0.206 343 K C 1.896 178.611 176.600 0.191 0.000 1.049 343 K CA 1.130 57.500 56.287 0.138 0.000 0.933 343 K CB -0.919 31.635 32.500 0.091 0.000 0.717 343 K HN 0.436 nan 8.250 nan 0.000 0.442 344 W N 3.193 124.549 121.300 0.093 0.000 2.355 344 W HA -0.276 4.384 4.660 0.000 0.000 0.309 344 W C 2.345 178.917 176.519 0.088 0.000 1.206 344 W CA 2.439 59.850 57.345 0.110 0.000 1.284 344 W CB -0.372 29.239 29.460 0.252 0.000 1.145 344 W HN 0.284 nan 8.180 nan 0.000 0.502 345 Q N 0.680 120.496 119.800 0.026 0.000 2.119 345 Q HA -0.193 4.147 4.340 0.000 0.000 0.201 345 Q C 1.737 177.636 176.000 -0.169 0.000 0.972 345 Q CA 2.513 58.167 55.803 -0.249 0.000 0.847 345 Q CB -0.956 27.764 28.738 -0.031 0.000 0.903 345 Q HN 0.511 nan 8.270 nan 0.000 0.433 346 E N 0.535 120.704 120.200 -0.050 0.000 2.208 346 E HA -0.084 4.266 4.350 0.000 0.000 0.193 346 E C 1.505 178.067 176.600 -0.062 0.000 0.988 346 E CA 1.075 57.451 56.400 -0.040 0.000 0.828 346 E CB -0.012 29.691 29.700 0.005 0.000 0.763 346 E HN 0.588 nan 8.360 nan 0.000 0.478 347 S N -0.216 115.439 115.700 -0.074 0.000 2.701 347 S HA 0.178 4.648 4.470 0.000 0.000 0.220 347 S C 1.375 175.900 174.600 -0.125 0.000 0.954 347 S CA 0.214 58.371 58.200 -0.071 0.000 0.936 347 S CB 0.162 63.343 63.200 -0.032 0.000 0.777 347 S HN 0.320 nan 8.310 nan 0.000 0.518 348 G N 2.122 110.807 108.800 -0.190 0.000 2.221 348 G HA2 -0.310 3.650 3.960 0.000 0.000 0.265 348 G HA3 -0.310 3.650 3.960 0.000 0.000 0.265 348 G C 0.268 174.983 174.900 -0.309 0.000 1.041 348 G CA 0.004 44.973 45.100 -0.217 0.000 0.807 348 G HN 0.663 nan 8.290 nan 0.000 0.502 349 K N -2.097 117.961 120.400 -0.570 0.000 3.160 349 K HA -0.266 4.054 4.320 0.000 0.000 0.280 349 K C 1.482 177.982 176.600 -0.168 0.000 1.154 349 K CA 1.666 57.457 56.287 -0.827 0.000 0.822 349 K CB -0.962 31.146 32.500 -0.654 0.000 1.239 349 K HN 0.614 nan 8.250 nan 0.000 0.489 350 K N 1.022 121.372 120.400 -0.084 0.000 2.168 350 K HA -0.024 4.297 4.320 0.000 0.000 0.201 350 K C -0.218 176.439 176.600 0.094 0.000 1.049 350 K CA 0.717 57.016 56.287 0.019 0.000 0.974 350 K CB 0.459 32.952 32.500 -0.012 0.000 0.792 350 K HN 0.105 nan 8.250 nan 0.000 0.463 351 D N 2.346 122.824 120.400 0.131 0.000 2.468 351 D HA 0.034 4.674 4.640 0.000 0.000 0.218 351 D C -0.261 176.202 176.300 0.272 0.000 1.155 351 D CA -0.139 53.946 54.000 0.141 0.000 0.924 351 D CB 0.854 41.705 40.800 0.085 0.000 1.029 351 D HN 0.109 nan 8.370 nan 0.000 0.515 352 M N 3.433 123.109 119.600 0.127 0.000 2.255 352 M HA 0.025 4.505 4.480 0.000 0.000 0.356 352 M C -0.425 175.737 176.300 -0.230 0.000 1.338 352 M CA -0.373 54.827 55.300 -0.166 0.000 0.962 352 M CB -0.212 32.208 32.600 -0.300 0.000 1.877 352 M HN 0.209 nan 8.290 nan 0.000 0.463 353 F N 3.920 123.725 119.950 -0.242 0.000 2.480 353 F HA 0.467 4.994 4.527 0.000 0.000 0.319 353 F C -0.468 175.263 175.800 -0.116 0.000 1.230 353 F CA -1.258 56.655 58.000 -0.144 0.000 1.285 353 F CB -0.388 38.469 39.000 -0.238 0.000 1.208 353 F HN 0.427 nan 8.300 nan 0.000 0.579 354 L N 2.219 123.598 121.223 0.259 0.000 2.416 354 L HA 0.236 4.576 4.340 0.000 0.000 0.272 354 L C 0.682 177.697 176.870 0.241 0.000 1.161 354 L CA -0.454 54.486 54.840 0.167 0.000 0.845 354 L CB 0.640 42.791 42.059 0.152 0.000 1.119 354 L HN 0.949 nan 8.230 nan 0.000 0.464 355 S N 0.637 116.405 115.700 0.114 0.000 2.645 355 S HA 0.193 4.664 4.470 0.000 0.000 0.266 355 S C 1.038 175.713 174.600 0.124 0.000 1.258 355 S CA -0.550 57.722 58.200 0.121 0.000 0.990 355 S CB 1.425 64.630 63.200 0.009 0.000 0.967 355 S HN 0.631 nan 8.310 nan 0.000 0.556 356 T N 1.901 116.553 114.554 0.163 0.000 2.746 356 T HA -0.137 4.213 4.350 0.000 0.000 0.267 356 T C 2.219 177.000 174.700 0.136 0.000 1.039 356 T CA 1.903 64.148 62.100 0.242 0.000 1.142 356 T CB -0.828 68.269 68.868 0.382 0.000 0.866 356 T HN 0.889 nan 8.240 nan 0.000 0.444 357 S N 1.632 117.181 115.700 -0.253 0.000 2.402 357 S HA -0.104 4.366 4.470 0.000 0.000 0.229 357 S C 1.883 176.376 174.600 -0.178 0.000 1.021 357 S CA 0.976 58.726 58.200 -0.751 0.000 0.974 357 S CB -0.390 62.194 63.200 -1.027 0.000 0.800 357 S HN 0.570 nan 8.310 nan 0.000 0.484 358 E N 1.637 121.797 120.200 -0.067 0.000 2.047 358 E HA -0.013 4.337 4.350 0.000 0.000 0.191 358 E C 2.458 179.150 176.600 0.153 0.000 0.987 358 E CA 1.047 57.465 56.400 0.031 0.000 0.799 358 E CB -0.385 29.318 29.700 0.005 0.000 0.752 358 E HN 0.716 nan 8.360 nan 0.000 0.449 359 A N 0.718 123.631 122.820 0.156 0.000 1.930 359 A HA -0.150 4.171 4.320 0.000 0.000 0.217 359 A C 1.927 179.623 177.584 0.187 0.000 1.175 359 A CA 0.804 52.941 52.037 0.167 0.000 0.627 359 A CB -0.615 18.483 19.000 0.165 0.000 0.815 359 A HN 0.308 nan 8.150 nan 0.000 0.443 360 F N -1.029 118.983 119.950 0.102 0.000 2.186 360 F HA -0.147 4.380 4.527 0.000 0.000 0.299 360 F C 2.057 177.917 175.800 0.100 0.000 1.090 360 F CA 1.709 59.790 58.000 0.135 0.000 1.307 360 F CB -0.348 38.825 39.000 0.290 0.000 1.019 360 F HN 0.396 nan 8.300 nan 0.000 0.489 361 Y N 0.467 120.834 120.300 0.113 0.000 2.181 361 Y HA -0.273 4.277 4.550 0.000 0.000 0.288 361 Y C 2.278 178.155 175.900 -0.039 0.000 1.146 361 Y CA 2.102 60.215 58.100 0.022 0.000 1.164 361 Y CB -0.488 37.975 38.460 0.005 0.000 0.982 361 Y HN 0.079 nan 8.280 nan 0.000 0.515 362 M N -0.364 119.240 119.600 0.007 0.000 2.108 362 M HA -0.230 4.250 4.480 0.000 0.000 0.261 362 M C 2.410 178.602 176.300 -0.179 0.000 1.066 362 M CA 1.886 57.136 55.300 -0.084 0.000 1.107 362 M CB -0.523 32.094 32.600 0.028 0.000 1.356 362 M HN 0.422 nan 8.290 nan 0.000 0.406 363 A N -0.155 122.539 122.820 -0.209 0.000 2.014 363 A HA -0.095 4.225 4.320 0.000 0.000 0.218 363 A C 2.069 179.427 177.584 -0.377 0.000 1.163 363 A CA 1.904 53.760 52.037 -0.301 0.000 0.652 363 A CB -0.721 18.053 19.000 -0.376 0.000 0.808 363 A HN 0.608 nan 8.150 nan 0.000 0.449 364 T N -3.047 111.246 114.554 -0.435 0.000 3.556 364 T HA 0.144 4.494 4.350 0.000 0.000 0.204 364 T C 1.776 176.310 174.700 -0.277 0.000 0.896 364 T CA 0.740 62.604 62.100 -0.393 0.000 1.380 364 T CB -0.353 68.213 68.868 -0.504 0.000 1.584 364 T HN 0.170 nan 8.240 nan 0.000 0.411 365 K N 1.031 121.249 120.400 -0.302 0.000 2.063 365 K HA -0.126 4.194 4.320 0.000 0.000 0.208 365 K C 2.446 178.849 176.600 -0.328 0.000 1.048 365 K CA 1.568 57.704 56.287 -0.251 0.000 0.928 365 K CB -0.145 32.243 32.500 -0.187 0.000 0.713 365 K HN 0.224 nan 8.250 nan 0.000 0.442 366 K N 0.046 120.051 120.400 -0.657 0.000 2.001 366 K HA -0.046 4.274 4.320 0.000 0.000 0.208 366 K C 1.960 178.476 176.600 -0.140 0.000 1.048 366 K CA 1.933 57.971 56.287 -0.415 0.000 0.932 366 K CB -0.890 31.328 32.500 -0.470 0.000 0.715 366 K HN 0.276 nan 8.250 nan 0.000 0.437 367 G N -0.599 108.123 108.800 -0.129 0.000 2.402 367 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 367 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 367 G C 1.644 176.650 174.900 0.177 0.000 1.162 367 G CA 0.783 45.885 45.100 0.003 0.000 0.777 367 G HN 0.487 nan 8.290 nan 0.000 0.539 368 G N 1.028 109.896 108.800 0.113 0.000 2.450 368 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 368 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 368 G C 2.156 177.219 174.900 0.272 0.000 1.130 368 G CA 1.801 47.038 45.100 0.228 0.000 0.760 368 G HN 0.723 nan 8.290 nan 0.000 0.557 369 S N -0.233 115.558 115.700 0.152 0.000 2.469 369 S HA -0.047 4.423 4.470 0.000 0.000 0.238 369 S C 1.994 176.649 174.600 0.090 0.000 0.998 369 S CA 0.895 59.158 58.200 0.106 0.000 0.957 369 S CB -0.433 62.807 63.200 0.067 0.000 0.764 369 S HN 0.267 nan 8.310 nan 0.000 0.514 370 F N 1.187 121.107 119.950 -0.050 0.000 2.325 370 F HA 0.244 4.771 4.527 0.000 0.000 0.299 370 F C 1.226 176.882 175.800 -0.241 0.000 1.090 370 F CA 0.530 58.397 58.000 -0.223 0.000 1.392 370 F CB -0.096 38.659 39.000 -0.408 0.000 1.053 370 F HN 0.196 nan 8.300 nan 0.000 0.521 371 F N -0.538 119.523 119.950 0.186 0.000 2.698 371 F HA 0.397 4.924 4.527 0.000 0.000 0.295 371 F C 1.376 177.168 175.800 -0.014 0.000 1.124 371 F CA 0.697 58.755 58.000 0.097 0.000 1.426 371 F CB -0.143 38.880 39.000 0.037 0.000 1.120 371 F HN 0.022 nan 8.300 nan 0.000 0.583 372 G N 0.006 108.876 108.800 0.116 0.000 2.288 372 G HA2 -0.011 3.949 3.960 0.000 0.000 0.227 372 G HA3 -0.011 3.949 3.960 0.000 0.000 0.227 372 G C -1.042 173.826 174.900 -0.052 0.000 1.339 372 G CA -1.104 43.999 45.100 0.006 0.000 1.057 372 G HN -0.069 nan 8.290 nan 0.000 0.470 373 K N 0.525 120.821 120.400 -0.174 0.000 2.187 373 K HA 0.530 4.850 4.320 0.000 0.000 0.242 373 K C -0.558 175.907 176.600 -0.225 0.000 1.179 373 K CA -0.063 55.928 56.287 -0.493 0.000 1.097 373 K CB 1.155 33.189 32.500 -0.777 0.000 1.634 373 K HN 0.645 nan 8.250 nan 0.000 0.335 374 V N -0.607 119.362 119.914 0.092 0.000 3.049 374 V HA 0.711 4.831 4.120 0.000 0.000 0.309 374 V C 0.302 176.530 176.094 0.223 0.000 1.148 374 V CA 0.243 62.674 62.300 0.219 0.000 0.990 374 V CB 1.780 33.651 31.823 0.080 0.000 1.039 374 V HN 0.796 nan 8.190 nan 0.000 0.430 375 G N 3.470 112.335 108.800 0.108 0.000 2.192 375 G HA2 -0.053 3.907 3.960 0.000 0.000 0.193 375 G HA3 -0.053 3.907 3.960 0.000 0.000 0.193 375 G C 0.139 174.958 174.900 -0.134 0.000 0.999 375 G CA 0.439 45.510 45.100 -0.048 0.000 0.659 375 G HN 1.659 nan 8.290 nan 0.000 0.503 376 S N -1.036 114.556 115.700 -0.180 0.000 2.550 376 S HA 0.694 5.164 4.470 0.000 0.000 0.270 376 S C -1.381 172.944 174.600 -0.458 0.000 1.145 376 S CA -0.584 57.393 58.200 -0.372 0.000 0.852 376 S CB 0.688 63.685 63.200 -0.339 0.000 1.119 376 S HN 0.566 nan 8.310 nan 0.000 0.465 377 F N 2.809 122.334 119.950 -0.709 0.000 2.573 377 F HA 0.484 5.011 4.527 0.000 0.000 0.349 377 F C 0.748 176.198 175.800 -0.584 0.000 1.213 377 F CA -0.700 56.849 58.000 -0.752 0.000 1.300 377 F CB -0.304 38.038 39.000 -1.095 0.000 1.661 377 F HN 0.486 nan 8.300 nan 0.000 0.616 378 E N -0.084 119.982 120.200 -0.224 0.000 2.343 378 E HA 0.280 4.630 4.350 0.000 0.000 0.270 378 E C -0.671 176.007 176.600 0.130 0.000 0.895 378 E CA -1.135 55.212 56.400 -0.088 0.000 0.767 378 E CB 2.019 31.582 29.700 -0.228 0.000 1.248 378 E HN 0.281 nan 8.360 nan 0.000 0.440 379 E N 0.109 120.408 120.200 0.165 0.000 2.529 379 E HA 0.061 4.411 4.350 0.000 0.000 0.259 379 E C 0.765 177.534 176.600 0.281 0.000 0.966 379 E CA 1.457 57.970 56.400 0.189 0.000 0.937 379 E CB 0.269 30.054 29.700 0.141 0.000 0.923 379 E HN 0.805 nan 8.360 nan 0.000 0.468 380 G N 2.570 111.500 108.800 0.217 0.000 2.217 380 G HA2 -0.296 3.664 3.960 0.000 0.000 0.246 380 G HA3 -0.296 3.664 3.960 0.000 0.000 0.246 380 G C -0.373 174.613 174.900 0.142 0.000 0.990 380 G CA -0.130 45.065 45.100 0.159 0.000 0.627 380 G HN 0.470 nan 8.290 nan 0.000 0.522 381 Y N 2.347 122.699 120.300 0.086 0.000 2.309 381 Y HA 0.468 5.018 4.550 0.000 0.000 0.327 381 Y C 0.871 176.841 175.900 0.116 0.000 1.172 381 Y CA -0.929 57.229 58.100 0.096 0.000 1.280 381 Y CB 0.597 39.123 38.460 0.110 0.000 1.234 381 Y HN 0.067 nan 8.280 nan 0.000 0.512 382 D N 1.817 122.337 120.400 0.199 0.000 2.423 382 D HA -0.070 4.570 4.640 0.000 0.000 0.238 382 D C -0.561 175.891 176.300 0.254 0.000 1.142 382 D CA 0.216 54.320 54.000 0.173 0.000 0.884 382 D CB 0.456 41.310 40.800 0.090 0.000 1.199 382 D HN 0.340 nan 8.370 nan 0.000 0.438 383 F N 2.445 122.438 119.950 0.072 0.000 2.567 383 F HA 0.122 4.649 4.527 0.000 0.000 0.352 383 F C -0.374 175.449 175.800 0.039 0.000 1.229 383 F CA -0.806 57.219 58.000 0.042 0.000 1.228 383 F CB -0.105 38.866 39.000 -0.047 0.000 1.568 383 F HN -0.018 nan 8.300 nan 0.000 0.634 384 D N 4.388 124.654 120.400 -0.223 0.000 2.373 384 D HA 0.650 5.291 4.640 0.000 0.000 0.227 384 D C -0.564 175.511 176.300 -0.376 0.000 1.091 384 D CA 0.078 53.925 54.000 -0.254 0.000 0.840 384 D CB 1.384 42.092 40.800 -0.153 0.000 1.060 384 D HN 0.545 nan 8.370 nan 0.000 0.502 385 A N 2.321 124.860 122.820 -0.468 0.000 2.594 385 A HA 0.823 5.143 4.320 0.000 0.000 0.291 385 A C -1.605 175.886 177.584 -0.156 0.000 1.105 385 A CA -0.669 51.162 52.037 -0.344 0.000 0.694 385 A CB 1.154 19.682 19.000 -0.786 0.000 1.291 385 A HN 0.454 nan 8.150 nan 0.000 0.410 386 L N 0.376 121.559 121.223 -0.067 0.000 2.381 386 L HA 0.646 4.986 4.340 0.000 0.000 0.268 386 L C -1.049 175.732 176.870 -0.148 0.000 0.997 386 L CA -1.109 53.681 54.840 -0.084 0.000 0.818 386 L CB 2.187 44.249 42.059 0.006 0.000 1.310 386 L HN 0.428 nan 8.230 nan 0.000 0.416 387 V N 4.011 123.769 119.914 -0.261 0.000 2.370 387 V HA 0.396 4.516 4.120 0.000 0.000 0.283 387 V C -0.064 175.829 176.094 -0.335 0.000 1.023 387 V CA -0.453 61.612 62.300 -0.390 0.000 0.857 387 V CB 1.698 33.100 31.823 -0.700 0.000 0.985 387 V HN 0.381 nan 8.190 nan 0.000 0.443 388 I N 4.676 125.039 120.570 -0.346 0.000 2.321 388 I HA 0.374 4.544 4.170 0.000 0.000 0.291 388 I C 0.100 176.019 176.117 -0.329 0.000 0.998 388 I CA -0.329 60.692 61.300 -0.465 0.000 1.227 388 I CB 1.402 38.978 38.000 -0.706 0.000 1.368 388 I HN 0.547 nan 8.210 nan 0.000 0.466 389 N N 6.502 125.034 118.700 -0.281 0.000 2.501 389 N HA 0.142 4.882 4.740 0.000 0.000 0.245 389 N C -0.323 175.086 175.510 -0.169 0.000 0.974 389 N CA -0.310 52.638 53.050 -0.169 0.000 0.941 389 N CB 1.025 39.447 38.487 -0.108 0.000 1.122 389 N HN 0.465 nan 8.380 nan 0.000 0.507 390 D N 1.266 121.578 120.400 -0.145 0.000 2.615 390 D HA -0.006 4.634 4.640 0.000 0.000 0.236 390 D C 0.868 177.122 176.300 -0.077 0.000 1.233 390 D CA -0.259 53.677 54.000 -0.106 0.000 0.829 390 D CB -0.356 40.387 40.800 -0.096 0.000 1.024 390 D HN 0.353 nan 8.370 nan 0.000 0.490 391 S N 0.856 116.510 115.700 -0.077 0.000 2.469 391 S HA -0.223 4.247 4.470 0.000 0.000 0.238 391 S C 1.377 175.897 174.600 -0.134 0.000 0.998 391 S CA 0.622 58.776 58.200 -0.077 0.000 0.957 391 S CB -0.620 62.547 63.200 -0.056 0.000 0.764 391 S HN 0.409 nan 8.310 nan 0.000 0.514 392 N N 1.389 120.001 118.700 -0.146 0.000 2.336 392 N HA 0.074 4.815 4.740 0.000 0.000 0.189 392 N C 0.600 175.912 175.510 -0.329 0.000 1.113 392 N CA 0.030 52.946 53.050 -0.223 0.000 0.858 392 N CB -0.281 38.127 38.487 -0.132 0.000 0.970 392 N HN 0.494 nan 8.380 nan 0.000 0.471 393 L N 0.269 121.351 121.223 -0.234 0.000 3.062 393 L HA 0.311 4.651 4.340 0.000 0.000 0.255 393 L C -0.535 176.356 176.870 0.036 0.000 1.274 393 L CA -0.766 53.997 54.840 -0.128 0.000 1.047 393 L CB -0.700 41.342 42.059 -0.029 0.000 1.402 393 L HN -0.148 nan 8.230 nan 0.000 0.550 394 Y N -0.924 119.442 120.300 0.109 0.000 3.054 394 Y HA -0.208 4.343 4.550 0.000 0.000 0.210 394 Y C -1.048 174.989 175.900 0.228 0.000 1.212 394 Y CA -0.029 58.160 58.100 0.150 0.000 1.118 394 Y CB -1.787 36.785 38.460 0.188 0.000 1.292 394 Y HN 0.348 nan 8.280 nan 0.000 0.533 395 P HA -0.256 nan 4.420 nan 0.000 0.218 395 P C 1.328 178.738 177.300 0.182 0.000 1.146 395 P CA 2.164 65.395 63.100 0.218 0.000 0.813 395 P CB 0.221 31.971 31.700 0.083 0.000 0.778 396 E N 0.473 120.745 120.200 0.120 0.000 2.267 396 E HA -0.189 4.161 4.350 0.000 0.000 0.197 396 E C 0.600 177.184 176.600 -0.026 0.000 0.998 396 E CA 1.157 57.586 56.400 0.049 0.000 0.830 396 E CB -1.034 28.692 29.700 0.043 0.000 0.751 396 E HN 0.254 nan 8.360 nan 0.000 0.491 397 D N -0.438 119.896 120.400 -0.110 0.000 2.328 397 D HA 0.126 4.766 4.640 0.000 0.000 0.221 397 D C -0.529 175.290 176.300 -0.801 0.000 1.072 397 D CA 0.216 53.936 54.000 -0.466 0.000 0.850 397 D CB -0.036 40.363 40.800 -0.667 0.000 0.922 397 D HN 0.193 nan 8.370 nan 0.000 0.516 398 Y N 0.222 120.535 120.300 0.022 0.000 2.581 398 Y HA 0.227 4.777 4.550 0.000 0.000 0.345 398 Y C 0.196 176.095 175.900 -0.003 0.000 1.036 398 Y CA -1.725 56.380 58.100 0.009 0.000 1.042 398 Y CB 1.098 39.567 38.460 0.015 0.000 1.289 398 Y HN -0.265 nan 8.280 nan 0.000 0.471 399 D N -0.177 120.308 120.400 0.141 0.000 2.411 399 D HA 0.151 4.791 4.640 0.000 0.000 0.251 399 D C 0.794 177.120 176.300 0.043 0.000 1.201 399 D CA -0.392 53.646 54.000 0.064 0.000 0.996 399 D CB 0.682 41.504 40.800 0.037 0.000 1.101 399 D HN 0.543 nan 8.370 nan 0.000 0.504 400 L N -0.777 120.443 121.223 -0.004 0.000 2.079 400 L HA -0.182 4.158 4.340 0.000 0.000 0.210 400 L C 2.353 179.143 176.870 -0.133 0.000 1.081 400 L CA 1.684 56.492 54.840 -0.055 0.000 0.752 400 L CB -0.683 41.341 42.059 -0.059 0.000 0.896 400 L HN 0.529 nan 8.230 nan 0.000 0.433 401 T N -0.808 113.660 114.554 -0.143 0.000 2.746 401 T HA -0.188 4.162 4.350 0.000 0.000 0.267 401 T C 1.713 176.320 174.700 -0.154 0.000 1.039 401 T CA 1.403 63.357 62.100 -0.242 0.000 1.142 401 T CB -0.163 68.633 68.868 -0.120 0.000 0.866 401 T HN 0.417 nan 8.240 nan 0.000 0.444 402 E N 0.713 120.887 120.200 -0.044 0.000 2.150 402 E HA -0.077 4.273 4.350 0.000 0.000 0.193 402 E C 2.527 179.080 176.600 -0.080 0.000 0.985 402 E CA 0.702 57.090 56.400 -0.019 0.000 0.814 402 E CB -0.077 29.684 29.700 0.101 0.000 0.752 402 E HN 0.399 nan 8.360 nan 0.000 0.466 403 R N 0.318 120.787 120.500 -0.051 0.000 2.075 403 R HA -0.113 4.227 4.340 0.000 0.000 0.232 403 R C 2.428 178.696 176.300 -0.054 0.000 1.126 403 R CA 0.806 56.871 56.100 -0.057 0.000 0.963 403 R CB -0.308 29.980 30.300 -0.019 0.000 0.858 403 R HN 0.110 nan 8.270 nan 0.000 0.435 404 L N 1.681 122.839 121.223 -0.109 0.000 2.056 404 L HA -0.135 4.205 4.340 0.000 0.000 0.207 404 L C 1.690 178.560 176.870 -0.000 0.000 1.078 404 L CA 1.822 56.609 54.840 -0.088 0.000 0.749 404 L CB -0.337 41.516 42.059 -0.345 0.000 0.901 404 L HN 0.119 nan 8.230 nan 0.000 0.433 405 E N -0.593 119.591 120.200 -0.027 0.000 2.077 405 E HA -0.239 4.111 4.350 0.000 0.000 0.193 405 E C 2.289 178.973 176.600 0.140 0.000 0.989 405 E CA 1.322 57.782 56.400 0.100 0.000 0.800 405 E CB -0.161 29.610 29.700 0.119 0.000 0.746 405 E HN 0.488 nan 8.360 nan 0.000 0.452 406 R N -0.109 120.405 120.500 0.025 0.000 2.115 406 R HA -0.106 4.234 4.340 0.000 0.000 0.230 406 R C 2.211 178.530 176.300 0.031 0.000 1.111 406 R CA 0.997 57.093 56.100 -0.008 0.000 0.976 406 R CB -0.267 29.928 30.300 -0.175 0.000 0.870 406 R HN 0.166 nan 8.270 nan 0.000 0.445 407 F N 1.427 121.314 119.950 -0.106 0.000 2.134 407 F HA -0.116 4.411 4.527 0.000 0.000 0.299 407 F C 1.748 177.456 175.800 -0.154 0.000 1.097 407 F CA 1.187 59.093 58.000 -0.157 0.000 1.264 407 F CB -0.293 38.571 39.000 -0.228 0.000 1.001 407 F HN -0.130 nan 8.300 nan 0.000 0.479 408 I N -0.948 119.381 120.570 -0.402 0.000 2.142 408 I HA -0.347 3.823 4.170 0.000 0.000 0.240 408 I C 2.112 177.982 176.117 -0.412 0.000 1.078 408 I CA 1.658 62.681 61.300 -0.462 0.000 1.343 408 I CB -0.644 37.217 38.000 -0.231 0.000 1.046 408 I HN 0.102 nan 8.210 nan 0.000 0.405 409 Y N 0.278 120.490 120.300 -0.147 0.000 2.286 409 Y HA -0.009 4.541 4.550 0.000 0.000 0.293 409 Y C 2.103 177.933 175.900 -0.117 0.000 1.124 409 Y CA 1.028 59.058 58.100 -0.116 0.000 1.178 409 Y CB -0.070 38.332 38.460 -0.097 0.000 1.010 409 Y HN 0.041 nan 8.280 nan 0.000 0.536 410 L N -2.208 119.033 121.223 0.030 0.000 2.609 410 L HA 0.381 4.722 4.340 0.000 0.000 0.230 410 L C 1.408 178.260 176.870 -0.030 0.000 1.087 410 L CA 0.078 54.920 54.840 0.003 0.000 0.874 410 L CB -0.441 41.627 42.059 0.014 0.000 1.114 410 L HN 0.022 nan 8.230 nan 0.000 0.488 411 G N 0.594 109.337 108.800 -0.094 0.000 2.525 411 G HA2 0.463 4.424 3.960 0.000 0.000 0.287 411 G HA3 0.463 4.424 3.960 0.000 0.000 0.287 411 G C -1.142 173.684 174.900 -0.122 0.000 1.350 411 G CA 0.097 45.173 45.100 -0.040 0.000 1.039 411 G HN 0.349 nan 8.290 nan 0.000 0.513 412 D N -3.801 116.612 120.400 0.023 0.000 2.970 412 D HA 0.203 4.843 4.640 0.000 0.000 0.344 412 D C 0.425 176.811 176.300 0.143 0.000 1.365 412 D CA 0.038 54.052 54.000 0.023 0.000 0.910 412 D CB 0.087 40.901 40.800 0.024 0.000 1.445 412 D HN 0.415 nan 8.370 nan 0.000 0.532 413 D N -0.691 119.772 120.400 0.105 0.000 2.265 413 D HA -0.182 4.458 4.640 0.000 0.000 0.208 413 D C 1.476 177.816 176.300 0.066 0.000 0.977 413 D CA 0.842 54.904 54.000 0.104 0.000 0.871 413 D CB -0.075 40.773 40.800 0.080 0.000 0.925 413 D HN 0.265 nan 8.370 nan 0.000 0.485 414 R N -0.047 120.487 120.500 0.055 0.000 2.152 414 R HA -0.003 4.337 4.340 0.000 0.000 0.232 414 R C 1.312 177.613 176.300 0.000 0.000 1.117 414 R CA 1.049 57.164 56.100 0.025 0.000 0.981 414 R CB -0.272 30.041 30.300 0.022 0.000 0.870 414 R HN 0.340 nan 8.270 nan 0.000 0.451 415 N N 0.448 119.156 118.700 0.014 0.000 2.412 415 N HA 0.025 4.765 4.740 0.000 0.000 0.184 415 N C 0.164 175.548 175.510 -0.210 0.000 1.101 415 N CA 0.522 53.515 53.050 -0.096 0.000 0.881 415 N CB 0.460 38.886 38.487 -0.102 0.000 0.969 415 N HN 0.183 nan 8.380 nan 0.000 0.459 416 I N 1.558 122.055 120.570 -0.121 0.000 2.308 416 I HA 0.086 4.256 4.170 0.000 0.000 0.293 416 I C 1.459 177.504 176.117 -0.120 0.000 1.078 416 I CA -0.039 61.173 61.300 -0.147 0.000 1.292 416 I CB 1.046 39.021 38.000 -0.042 0.000 1.423 416 I HN -0.077 nan 8.210 nan 0.000 0.493 417 M N 5.749 125.254 119.600 -0.158 0.000 2.394 417 M HA 0.126 4.606 4.480 0.000 0.000 0.266 417 M C 0.188 176.410 176.300 -0.130 0.000 1.098 417 M CA 1.472 56.703 55.300 -0.115 0.000 1.149 417 M CB 0.448 32.983 32.600 -0.109 0.000 1.369 417 M HN 0.395 nan 8.290 nan 0.000 0.450 418 K N 0.128 120.401 120.400 -0.212 0.000 2.551 418 K HA 0.488 4.808 4.320 0.000 0.000 0.269 418 K C -1.435 174.928 176.600 -0.395 0.000 0.949 418 K CA -0.771 55.328 56.287 -0.314 0.000 0.849 418 K CB 2.411 34.735 32.500 -0.293 0.000 1.411 418 K HN -0.034 nan 8.250 nan 0.000 0.432 419 R N 0.981 121.134 120.500 -0.579 0.000 2.686 419 R HA 0.529 4.869 4.340 0.000 0.000 0.286 419 R C -1.527 174.330 176.300 -0.739 0.000 0.969 419 R CA -0.633 55.177 56.100 -0.483 0.000 0.898 419 R CB 1.084 31.189 30.300 -0.325 0.000 1.183 419 R HN 0.447 nan 8.270 nan 0.000 0.456 420 Y N 0.122 120.263 120.300 -0.265 0.000 2.457 420 Y HA 0.596 5.147 4.550 0.000 0.000 0.343 420 Y C -0.788 174.973 175.900 -0.231 0.000 0.994 420 Y CA -0.962 56.998 58.100 -0.233 0.000 1.031 420 Y CB 2.352 40.643 38.460 -0.282 0.000 1.246 420 Y HN 0.184 nan 8.280 nan 0.000 0.449 421 V N 1.838 121.761 119.914 0.015 0.000 2.482 421 V HA 0.232 4.352 4.120 0.000 0.000 0.295 421 V C -0.271 175.852 176.094 0.048 0.000 1.026 421 V CA -1.277 61.004 62.300 -0.031 0.000 0.856 421 V CB 1.463 33.237 31.823 -0.081 0.000 1.001 421 V HN 1.078 nan 8.190 nan 0.000 0.424 422 C N 4.407 123.746 119.300 0.065 0.000 4.350 422 C HA -0.136 4.324 4.460 0.000 0.000 0.302 422 C C 1.813 176.915 174.990 0.188 0.000 1.390 422 C CA 1.135 60.222 59.018 0.115 0.000 2.016 422 C CB -2.049 25.730 27.740 0.066 0.000 1.271 422 C HN 1.993 nan 8.230 nan 0.000 0.760 423 G N -0.258 108.727 108.800 0.308 0.000 2.212 423 G HA2 -0.296 3.664 3.960 0.000 0.000 0.266 423 G HA3 -0.296 3.664 3.960 0.000 0.000 0.266 423 G C -0.242 174.892 174.900 0.390 0.000 0.978 423 G CA 0.641 45.974 45.100 0.388 0.000 0.632 423 G HN 0.811 nan 8.290 nan 0.000 0.537 424 N N 0.679 119.561 118.700 0.303 0.000 2.421 424 N HA 0.459 5.199 4.740 0.000 0.000 0.285 424 N C -0.285 175.350 175.510 0.208 0.000 1.027 424 N CA -0.491 52.713 53.050 0.257 0.000 0.918 424 N CB 1.318 39.888 38.487 0.138 0.000 1.152 424 N HN 0.392 nan 8.380 nan 0.000 0.485 425 E N 2.926 123.210 120.200 0.138 0.000 2.376 425 E HA 0.056 4.407 4.350 0.000 0.000 0.266 425 E C -0.551 175.703 176.600 -0.577 0.000 1.009 425 E CA -0.326 55.833 56.400 -0.402 0.000 0.902 425 E CB 0.480 29.904 29.700 -0.460 0.000 0.972 425 E HN 0.346 nan 8.360 nan 0.000 0.439 426 I N 5.275 125.445 120.570 -0.666 0.000 2.392 426 I HA 0.292 4.462 4.170 0.000 0.000 0.295 426 I C -0.141 175.569 176.117 -0.678 0.000 0.985 426 I CA -0.229 60.783 61.300 -0.481 0.000 1.221 426 I CB 0.408 38.241 38.000 -0.279 0.000 1.366 426 I HN 0.506 nan 8.210 nan 0.000 0.467 427 F N 0.000 119.905 119.950 -0.074 0.000 2.286 427 F HA 0.000 4.527 4.527 0.000 0.000 0.279 427 F CA 0.000 57.963 58.000 -0.061 0.000 1.383 427 F CB 0.000 38.976 39.000 -0.039 0.000 1.145 427 F HN 0.000 nan 8.300 nan 0.000 0.574