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_B 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 0.000 175.496 175.510 -0.023 0.000 1.280 9 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 9 N CB 0.000 38.496 38.487 0.016 0.000 1.341 10 L N 2.618 123.811 121.223 -0.050 0.000 2.341 10 L HA 0.713 5.053 4.340 0.000 0.000 0.278 10 L C -1.101 175.662 176.870 -0.179 0.000 1.005 10 L CA -0.078 54.700 54.840 -0.102 0.000 0.818 10 L CB 1.200 43.215 42.059 -0.073 0.000 1.259 10 L HN 0.477 nan 8.230 nan 0.000 0.418 11 K N 5.979 126.211 120.400 -0.280 0.000 2.464 11 K HA 0.654 4.974 4.320 0.000 0.000 0.253 11 K C -1.521 174.684 176.600 -0.660 0.000 0.933 11 K CA -0.575 55.427 56.287 -0.476 0.000 0.801 11 K CB 2.555 34.751 32.500 -0.507 0.000 1.271 11 K HN 0.509 nan 8.250 nan 0.000 0.430 12 I N 2.887 122.999 120.570 -0.764 0.000 2.466 12 I HA 0.406 4.576 4.170 0.000 0.000 0.289 12 I C -1.114 174.567 176.117 -0.726 0.000 1.026 12 I CA -0.772 60.155 61.300 -0.622 0.000 1.078 12 I CB 0.981 38.750 38.000 -0.385 0.000 1.249 12 I HN 0.376 nan 8.210 nan 0.000 0.429 13 F N 4.930 124.728 119.950 -0.253 0.000 2.508 13 F HA 0.575 5.102 4.527 0.000 0.000 0.325 13 F C 0.116 175.832 175.800 -0.140 0.000 1.090 13 F CA -0.736 57.142 58.000 -0.203 0.000 0.945 13 F CB 1.785 40.676 39.000 -0.181 0.000 1.156 13 F HN 0.272 nan 8.300 nan 0.000 0.463 14 K N 1.708 122.114 120.400 0.009 0.000 2.397 14 K HA 0.825 5.145 4.320 0.000 0.000 0.253 14 K C -0.618 175.975 176.600 -0.012 0.000 0.932 14 K CA -0.500 55.682 56.287 -0.175 0.000 0.795 14 K CB 2.039 34.335 32.500 -0.340 0.000 1.159 14 K HN 0.919 nan 8.250 nan 0.000 0.424 15 G N 1.923 110.696 108.800 -0.046 0.000 2.320 15 G HA2 0.075 4.035 3.960 0.000 0.000 0.296 15 G HA3 0.075 4.035 3.960 0.000 0.000 0.296 15 G C -1.777 173.132 174.900 0.015 0.000 1.306 15 G CA -1.138 43.995 45.100 0.056 0.000 0.836 15 G HN 0.629 nan 8.290 nan 0.000 0.517 16 N N 0.543 119.265 118.700 0.037 0.000 2.406 16 N HA 0.461 5.201 4.740 0.000 0.000 0.251 16 N C -0.087 175.475 175.510 0.088 0.000 1.069 16 N CA -0.221 52.851 53.050 0.037 0.000 0.947 16 N CB 0.937 39.432 38.487 0.014 0.000 1.111 16 N HN 0.369 nan 8.380 nan 0.000 0.497 17 L N 3.323 124.636 121.223 0.150 0.000 2.292 17 L HA 0.527 4.867 4.340 0.000 0.000 0.284 17 L C -0.145 176.942 176.870 0.361 0.000 1.065 17 L CA -0.474 54.563 54.840 0.327 0.000 0.806 17 L CB 0.566 42.871 42.059 0.410 0.000 1.175 17 L HN 0.389 nan 8.230 nan 0.000 0.431 18 I N 4.241 125.070 120.570 0.431 0.000 2.512 18 I HA 0.520 4.690 4.170 0.000 0.000 0.287 18 I C -0.679 175.694 176.117 0.425 0.000 1.069 18 I CA -0.396 61.032 61.300 0.212 0.000 1.056 18 I CB 1.577 39.511 38.000 -0.109 0.000 1.229 18 I HN 0.548 nan 8.210 nan 0.000 0.429 19 F N 2.259 122.336 119.950 0.212 0.000 2.831 19 F HA 0.767 5.294 4.527 0.000 0.000 0.318 19 F C -0.940 175.062 175.800 0.336 0.000 1.174 19 F CA -0.949 57.209 58.000 0.263 0.000 0.918 19 F CB 1.678 40.632 39.000 -0.077 0.000 1.364 19 F HN 0.261 nan 8.300 nan 0.000 0.475 20 T N -1.618 113.210 114.554 0.457 0.000 2.892 20 T HA 0.408 4.758 4.350 0.000 0.000 0.311 20 T C -0.191 174.699 174.700 0.317 0.000 1.033 20 T CA -0.850 61.415 62.100 0.275 0.000 0.991 20 T CB 1.625 70.698 68.868 0.340 0.000 0.981 20 T HN 0.814 nan 8.240 nan 0.000 0.457 21 K N 1.688 122.210 120.400 0.203 0.000 2.155 21 K HA 0.070 4.390 4.320 0.000 0.000 0.203 21 K C 1.130 177.859 176.600 0.216 0.000 1.052 21 K CA 0.969 57.388 56.287 0.219 0.000 0.948 21 K CB 0.105 32.697 32.500 0.154 0.000 0.728 21 K HN 0.830 nan 8.250 nan 0.000 0.448 22 T N -2.997 111.600 114.554 0.072 0.000 2.887 22 T HA 0.169 4.519 4.350 0.000 0.000 0.292 22 T C 0.909 175.349 174.700 -0.434 0.000 1.087 22 T CA -0.633 61.369 62.100 -0.164 0.000 1.009 22 T CB 1.754 70.536 68.868 -0.143 0.000 1.203 22 T HN -0.005 nan 8.240 nan 0.000 0.518 23 S N -0.074 115.070 115.700 -0.927 0.000 2.461 23 S HA -0.106 4.364 4.470 0.000 0.000 0.228 23 S C 1.416 175.791 174.600 -0.376 0.000 1.005 23 S CA 0.908 58.641 58.200 -0.778 0.000 0.942 23 S CB -0.711 61.961 63.200 -0.881 0.000 0.776 23 S HN 0.863 nan 8.310 nan 0.000 0.514 24 D N 2.125 122.342 120.400 -0.305 0.000 2.269 24 D HA -0.074 4.566 4.640 0.000 0.000 0.208 24 D C 0.775 176.951 176.300 -0.207 0.000 0.963 24 D CA 0.730 54.602 54.000 -0.213 0.000 0.864 24 D CB -0.151 40.554 40.800 -0.159 0.000 0.936 24 D HN 0.754 nan 8.370 nan 0.000 0.505 25 K N -1.345 118.913 120.400 -0.237 0.000 2.579 25 K HA 0.440 4.760 4.320 0.000 0.000 0.284 25 K C -1.517 174.922 176.600 -0.268 0.000 0.990 25 K CA -0.928 55.226 56.287 -0.222 0.000 0.880 25 K CB 0.978 33.419 32.500 -0.099 0.000 1.488 25 K HN -0.237 nan 8.250 nan 0.000 0.425 26 F N 0.841 120.737 119.950 -0.089 0.000 2.379 26 F HA 0.350 4.877 4.527 0.000 0.000 0.332 26 F C 0.326 175.996 175.800 -0.217 0.000 1.096 26 F CA -0.131 57.780 58.000 -0.148 0.000 1.105 26 F CB 2.121 41.023 39.000 -0.164 0.000 1.189 26 F HN 0.401 nan 8.300 nan 0.000 0.515 27 T N 4.534 118.980 114.554 -0.179 0.000 2.758 27 T HA 0.605 4.955 4.350 0.000 0.000 0.285 27 T C -0.294 174.198 174.700 -0.346 0.000 0.981 27 T CA -0.351 61.514 62.100 -0.392 0.000 0.965 27 T CB 0.311 68.650 68.868 -0.881 0.000 0.927 27 T HN 0.261 nan 8.240 nan 0.000 0.448 28 I N 3.977 124.464 120.570 -0.138 0.000 2.406 28 I HA 0.455 4.625 4.170 0.000 0.000 0.290 28 I C -0.253 175.875 176.117 0.018 0.000 0.999 28 I CA -0.628 60.642 61.300 -0.050 0.000 1.124 28 I CB 1.654 39.627 38.000 -0.045 0.000 1.289 28 I HN 0.420 nan 8.210 nan 0.000 0.441 29 M N 6.608 126.262 119.600 0.091 0.000 2.007 29 M HA 0.335 4.815 4.480 0.000 0.000 0.285 29 M C -0.435 175.910 176.300 0.076 0.000 0.893 29 M CA -0.524 54.841 55.300 0.109 0.000 0.925 29 M CB 1.641 34.359 32.600 0.197 0.000 1.568 29 M HN 0.434 nan 8.290 nan 0.000 0.414 30 K N 2.480 122.905 120.400 0.040 0.000 2.382 30 K HA 0.018 4.338 4.320 0.000 0.000 0.275 30 K C -0.131 176.465 176.600 -0.007 0.000 1.009 30 K CA 0.227 56.524 56.287 0.017 0.000 0.970 30 K CB 0.580 33.087 32.500 0.012 0.000 0.934 30 K HN 0.633 nan 8.250 nan 0.000 0.479 31 D N 1.757 122.134 120.400 -0.038 0.000 2.720 31 D HA -0.176 4.464 4.640 0.000 0.000 0.229 31 D C -0.848 175.324 176.300 -0.214 0.000 1.198 31 D CA 0.922 54.854 54.000 -0.114 0.000 0.639 31 D CB -0.860 39.894 40.800 -0.076 0.000 1.003 31 D HN 0.373 nan 8.370 nan 0.000 0.411 32 S N -0.788 114.801 115.700 -0.186 0.000 2.718 32 S HA 0.661 5.131 4.470 0.000 0.000 0.300 32 S C -0.107 174.286 174.600 -0.344 0.000 1.117 32 S CA -0.685 57.409 58.200 -0.177 0.000 1.002 32 S CB 1.227 64.447 63.200 0.033 0.000 1.092 32 S HN 0.159 nan 8.310 nan 0.000 0.542 33 Y N 0.299 120.603 120.300 0.007 0.000 2.446 33 Y HA 0.626 5.176 4.550 0.000 0.000 0.338 33 Y C -0.046 175.808 175.900 -0.076 0.000 1.055 33 Y CA -0.787 57.291 58.100 -0.037 0.000 1.101 33 Y CB 0.926 39.353 38.460 -0.054 0.000 1.221 33 Y HN 0.343 nan 8.280 nan 0.000 0.460 34 I N 3.462 124.046 120.570 0.022 0.000 2.439 34 I HA 0.311 4.481 4.170 0.000 0.000 0.283 34 I C -1.195 174.818 176.117 -0.173 0.000 1.023 34 I CA -0.868 60.363 61.300 -0.114 0.000 1.100 34 I CB 1.473 39.309 38.000 -0.274 0.000 1.238 34 I HN 0.270 nan 8.210 nan 0.000 0.445 35 V N 7.251 127.041 119.914 -0.208 0.000 2.407 35 V HA 0.340 4.461 4.120 0.000 0.000 0.278 35 V C 0.107 176.041 176.094 -0.267 0.000 1.037 35 V CA -0.566 61.532 62.300 -0.337 0.000 0.900 35 V CB 1.716 33.244 31.823 -0.493 0.000 0.983 35 V HN 0.384 nan 8.190 nan 0.000 0.459 36 V N 6.818 126.558 119.914 -0.290 0.000 2.448 36 V HA 0.534 4.654 4.120 0.000 0.000 0.295 36 V C -0.217 175.800 176.094 -0.129 0.000 1.025 36 V CA -0.378 61.809 62.300 -0.189 0.000 0.859 36 V CB 1.727 33.426 31.823 -0.206 0.000 0.988 36 V HN 0.685 nan 8.190 nan 0.000 0.431 37 I N 3.661 124.197 120.570 -0.056 0.000 2.418 37 I HA 0.443 4.613 4.170 0.000 0.000 0.287 37 I C -0.178 175.946 176.117 0.012 0.000 1.008 37 I CA -0.536 60.750 61.300 -0.024 0.000 1.104 37 I CB 1.792 39.790 38.000 -0.004 0.000 1.264 37 I HN 0.600 nan 8.210 nan 0.000 0.438 38 D N 5.297 125.708 120.400 0.018 0.000 2.751 38 D HA -0.201 4.439 4.640 0.000 0.000 0.233 38 D C 1.149 177.481 176.300 0.054 0.000 1.149 38 D CA 1.608 55.629 54.000 0.035 0.000 0.682 38 D CB -0.863 39.955 40.800 0.030 0.000 1.068 38 D HN 1.176 nan 8.370 nan 0.000 0.429 39 G N -0.784 108.059 108.800 0.072 0.000 2.179 39 G HA2 -0.359 3.601 3.960 0.000 0.000 0.260 39 G HA3 -0.359 3.601 3.960 0.000 0.000 0.260 39 G C 0.281 175.261 174.900 0.134 0.000 0.977 39 G CA 0.885 46.055 45.100 0.115 0.000 0.641 39 G HN 0.504 nan 8.290 nan 0.000 0.533 40 K N 0.157 120.615 120.400 0.097 0.000 2.259 40 K HA 0.618 4.938 4.320 0.000 0.000 0.249 40 K C 0.274 176.929 176.600 0.091 0.000 0.942 40 K CA -1.266 55.089 56.287 0.114 0.000 0.816 40 K CB 1.699 34.250 32.500 0.086 0.000 1.155 40 K HN 0.002 nan 8.250 nan 0.000 0.428 41 I N 2.833 123.484 120.570 0.135 0.000 2.581 41 I HA -0.065 4.105 4.170 0.000 0.000 0.285 41 I C 1.248 177.401 176.117 0.060 0.000 1.129 41 I CA 0.612 61.962 61.300 0.083 0.000 1.397 41 I CB -0.035 38.048 38.000 0.138 0.000 1.399 41 I HN 0.862 nan 8.210 nan 0.000 0.537 42 A N 5.819 128.644 122.820 0.008 0.000 1.911 42 A HA 0.140 4.460 4.320 0.000 0.000 0.212 42 A C 0.946 178.555 177.584 0.042 0.000 1.189 42 A CA 1.057 53.111 52.037 0.027 0.000 0.639 42 A CB 0.086 19.089 19.000 0.005 0.000 0.839 42 A HN 0.769 nan 8.150 nan 0.000 0.449 43 S N -2.424 113.282 115.700 0.011 0.000 2.565 43 S HA 0.584 5.054 4.470 0.000 0.000 0.269 43 S C -1.445 173.165 174.600 0.017 0.000 1.153 43 S CA -0.508 57.715 58.200 0.038 0.000 0.835 43 S CB 1.577 64.819 63.200 0.069 0.000 1.122 43 S HN 0.568 nan 8.310 nan 0.000 0.462 44 V N 2.288 122.234 119.914 0.053 0.000 2.488 44 V HA 0.838 4.958 4.120 0.000 0.000 0.293 44 V C -0.551 175.612 176.094 0.115 0.000 1.027 44 V CA -0.025 62.313 62.300 0.063 0.000 0.862 44 V CB 1.010 32.864 31.823 0.053 0.000 1.008 44 V HN 1.322 nan 8.190 nan 0.000 0.428 45 S N 1.665 117.449 115.700 0.141 0.000 2.570 45 S HA 0.433 4.903 4.470 0.000 0.000 0.270 45 S C 0.825 175.551 174.600 0.211 0.000 1.149 45 S CA -0.010 58.283 58.200 0.156 0.000 0.837 45 S CB 1.762 65.038 63.200 0.126 0.000 1.124 45 S HN 0.898 nan 8.310 nan 0.000 0.465 46 S N 1.352 117.159 115.700 0.178 0.000 2.399 46 S HA -0.035 4.435 4.470 0.000 0.000 0.231 46 S C 0.340 175.121 174.600 0.301 0.000 1.022 46 S CA 0.893 59.204 58.200 0.185 0.000 0.983 46 S CB -0.928 62.346 63.200 0.123 0.000 0.803 46 S HN 0.750 nan 8.310 nan 0.000 0.480 47 N N 0.661 119.497 118.700 0.227 0.000 2.321 47 N HA 0.582 5.322 4.740 0.000 0.000 0.299 47 N C -1.504 173.989 175.510 -0.028 0.000 1.048 47 N CA -0.682 52.456 53.050 0.147 0.000 0.836 47 N CB 1.669 40.198 38.487 0.069 0.000 1.269 47 N HN 0.152 nan 8.380 nan 0.000 0.486 48 L N 3.250 124.225 121.223 -0.413 0.000 2.319 48 L HA 0.483 4.823 4.340 0.000 0.000 0.280 48 L C -2.189 174.578 176.870 -0.173 0.000 1.099 48 L CA -1.418 53.129 54.840 -0.488 0.000 0.828 48 L CB 0.099 41.564 42.059 -0.990 0.000 1.150 48 L HN 0.511 nan 8.230 nan 0.000 0.442 49 P HA 0.084 nan 4.420 nan 0.000 0.268 49 P C -0.213 177.040 177.300 -0.079 0.000 1.208 49 P CA -0.027 63.058 63.100 -0.025 0.000 0.777 49 P CB 0.539 32.246 31.700 0.012 0.000 0.875 50 D N 0.649 120.985 120.400 -0.106 0.000 2.218 50 D HA -0.169 4.471 4.640 0.000 0.000 0.204 50 D C 1.628 177.825 176.300 -0.172 0.000 0.976 50 D CA 0.970 54.903 54.000 -0.112 0.000 0.853 50 D CB -0.188 40.557 40.800 -0.092 0.000 0.939 50 D HN 0.435 nan 8.370 nan 0.000 0.481 51 K N 0.000 120.220 120.400 -0.300 0.000 2.218 51 K HA -0.175 4.145 4.320 0.000 0.000 0.205 51 K C 0.341 176.618 176.600 -0.538 0.000 1.046 51 K CA 1.069 57.063 56.287 -0.488 0.000 0.933 51 K CB 0.001 32.047 32.500 -0.757 0.000 0.728 51 K HN 0.305 nan 8.250 nan 0.000 0.454 52 Y N -0.138 120.105 120.300 -0.096 0.000 2.584 52 Y HA 0.215 4.765 4.550 0.000 0.000 0.254 52 Y C 1.393 177.224 175.900 -0.114 0.000 1.177 52 Y CA -0.419 57.617 58.100 -0.107 0.000 1.216 52 Y CB 0.329 38.710 38.460 -0.131 0.000 1.172 52 Y HN -0.085 nan 8.280 nan 0.000 0.529 53 K N 0.735 121.128 120.400 -0.012 0.000 2.286 53 K HA -0.137 4.183 4.320 0.000 0.000 0.203 53 K C 1.900 178.485 176.600 -0.025 0.000 1.045 53 K CA 1.469 57.736 56.287 -0.033 0.000 0.935 53 K CB -0.313 32.157 32.500 -0.050 0.000 0.737 53 K HN 0.532 nan 8.250 nan 0.000 0.460 54 G N -0.005 108.786 108.800 -0.015 0.000 3.020 54 G HA2 0.003 3.963 3.960 0.000 0.000 0.217 54 G HA3 0.003 3.963 3.960 0.000 0.000 0.217 54 G C 0.021 174.912 174.900 -0.016 0.000 1.144 54 G CA -0.420 44.670 45.100 -0.017 0.000 0.760 54 G HN 0.150 nan 8.290 nan 0.000 0.548 55 N N 2.115 120.812 118.700 -0.005 0.000 2.529 55 N HA 0.248 4.989 4.740 0.000 0.000 0.278 55 N C -2.426 173.046 175.510 -0.064 0.000 1.146 55 N CA -0.809 52.223 53.050 -0.029 0.000 0.980 55 N CB 1.476 39.951 38.487 -0.020 0.000 1.124 55 N HN 0.090 nan 8.380 nan 0.000 0.458 56 P HA 0.205 nan 4.420 nan 0.000 0.271 56 P C -0.523 176.692 177.300 -0.140 0.000 1.218 56 P CA -0.063 62.979 63.100 -0.095 0.000 0.780 56 P CB 1.014 32.659 31.700 -0.092 0.000 0.901 57 I N 3.616 124.112 120.570 -0.123 0.000 2.378 57 I HA 0.231 4.401 4.170 0.000 0.000 0.291 57 I C 0.559 176.552 176.117 -0.207 0.000 0.992 57 I CA -1.003 60.211 61.300 -0.143 0.000 1.154 57 I CB 1.284 39.265 38.000 -0.032 0.000 1.315 57 I HN 0.211 nan 8.210 nan 0.000 0.448 58 I N 5.179 125.552 120.570 -0.328 0.000 2.278 58 I HA 0.104 4.274 4.170 0.000 0.000 0.296 58 I C 0.368 176.152 176.117 -0.555 0.000 1.121 58 I CA -0.061 60.981 61.300 -0.430 0.000 1.267 58 I CB -0.264 37.458 38.000 -0.464 0.000 1.447 58 I HN 0.429 nan 8.210 nan 0.000 0.509 59 D N 5.818 125.966 120.400 -0.419 0.000 2.347 59 D HA 0.157 4.797 4.640 0.000 0.000 0.235 59 D C 0.408 176.504 176.300 -0.340 0.000 1.149 59 D CA -0.287 53.525 54.000 -0.314 0.000 0.850 59 D CB 0.694 41.408 40.800 -0.142 0.000 1.061 59 D HN 0.207 nan 8.370 nan 0.000 0.487 60 F N 3.946 123.911 119.950 0.026 0.000 2.732 60 F HA 0.167 4.694 4.527 0.000 0.000 0.303 60 F C 1.784 177.583 175.800 -0.001 0.000 1.110 60 F CA -0.446 57.571 58.000 0.028 0.000 1.355 60 F CB -0.032 38.992 39.000 0.041 0.000 1.081 60 F HN 0.187 nan 8.300 nan 0.000 0.565 61 R N -0.059 120.495 120.500 0.091 0.000 3.869 61 R HA -0.372 3.968 4.340 0.000 0.000 0.424 61 R C 1.189 177.519 176.300 0.050 0.000 0.241 61 R CA 1.693 57.823 56.100 0.049 0.000 1.351 61 R CB -1.713 28.615 30.300 0.047 0.000 0.979 61 R HN 0.311 nan 8.270 nan 0.000 0.572 62 N N 2.176 120.901 118.700 0.041 0.000 2.461 62 N HA 0.046 4.786 4.740 0.000 0.000 0.188 62 N C -0.178 175.343 175.510 0.018 0.000 1.134 62 N CA 0.408 53.472 53.050 0.025 0.000 0.878 62 N CB -0.081 38.416 38.487 0.017 0.000 0.972 62 N HN 0.300 nan 8.380 nan 0.000 0.456 63 N N -0.628 118.094 118.700 0.038 0.000 2.399 63 N HA 0.190 4.930 4.740 0.000 0.000 0.250 63 N C -0.464 175.031 175.510 -0.026 0.000 1.272 63 N CA -0.063 52.982 53.050 -0.007 0.000 0.928 63 N CB 1.134 39.624 38.487 0.003 0.000 1.158 63 N HN 0.061 nan 8.380 nan 0.000 0.463 64 I N 1.390 121.904 120.570 -0.094 0.000 2.437 64 I HA 0.332 4.502 4.170 0.000 0.000 0.298 64 I C -0.389 175.676 176.117 -0.086 0.000 0.984 64 I CA -0.475 60.776 61.300 -0.082 0.000 1.214 64 I CB 1.100 39.021 38.000 -0.133 0.000 1.365 64 I HN 0.270 nan 8.210 nan 0.000 0.469 65 I N 7.154 127.735 120.570 0.018 0.000 2.389 65 I HA 0.469 4.639 4.170 0.000 0.000 0.288 65 I C -0.401 175.909 176.117 0.322 0.000 0.999 65 I CA -0.556 60.787 61.300 0.072 0.000 1.129 65 I CB 1.436 39.460 38.000 0.040 0.000 1.288 65 I HN 0.458 nan 8.210 nan 0.000 0.444 66 I N 4.679 125.431 120.570 0.303 0.000 2.934 66 I HA 0.715 4.885 4.170 0.000 0.000 0.306 66 I C -2.794 173.448 176.117 0.208 0.000 1.110 66 I CA -2.577 58.933 61.300 0.350 0.000 1.019 66 I CB 2.388 40.622 38.000 0.390 0.000 1.227 66 I HN 0.160 nan 8.210 nan 0.000 0.434 67 P HA 0.150 nan 4.420 nan 0.000 0.272 67 P C 0.096 177.321 177.300 -0.124 0.000 1.240 67 P CA 0.136 63.071 63.100 -0.276 0.000 0.791 67 P CB 0.470 31.860 31.700 -0.517 0.000 0.978 68 G N 1.551 110.256 108.800 -0.157 0.000 2.667 68 G HA2 0.325 4.285 3.960 0.000 0.000 0.250 68 G HA3 0.325 4.285 3.960 0.000 0.000 0.250 68 G C 0.084 174.859 174.900 -0.208 0.000 1.212 68 G CA -0.515 44.501 45.100 -0.141 0.000 0.874 68 G HN 0.343 nan 8.290 nan 0.000 0.561 69 M N 1.426 120.888 119.600 -0.230 0.000 2.216 69 M HA 0.228 4.708 4.480 0.000 0.000 0.356 69 M C -0.281 175.858 176.300 -0.269 0.000 1.205 69 M CA -0.418 54.686 55.300 -0.328 0.000 1.122 69 M CB 1.091 33.422 32.600 -0.448 0.000 1.571 69 M HN 0.369 nan 8.290 nan 0.000 0.464 70 N N 2.400 120.957 118.700 -0.237 0.000 2.558 70 N HA 0.137 4.877 4.740 0.000 0.000 0.242 70 N C -1.163 174.298 175.510 -0.081 0.000 0.979 70 N CA -0.361 52.597 53.050 -0.153 0.000 0.931 70 N CB 1.350 39.810 38.487 -0.045 0.000 1.122 70 N HN 0.491 nan 8.380 nan 0.000 0.508 71 D N 3.205 123.557 120.400 -0.080 0.000 2.365 71 D HA 0.085 4.725 4.640 0.000 0.000 0.237 71 D C 0.621 176.938 176.300 0.028 0.000 1.190 71 D CA -0.383 53.582 54.000 -0.057 0.000 0.867 71 D CB 0.858 41.607 40.800 -0.085 0.000 1.050 71 D HN 0.274 nan 8.370 nan 0.000 0.491 72 L N 3.724 124.947 121.223 -0.000 0.000 2.627 72 L HA 0.115 4.455 4.340 0.000 0.000 0.232 72 L C -0.026 176.830 176.870 -0.023 0.000 1.150 72 L CA 0.339 55.158 54.840 -0.035 0.000 0.917 72 L CB -1.465 40.490 42.059 -0.173 0.000 1.104 72 L HN 0.546 nan 8.230 nan 0.000 0.445 73 H N -0.216 118.781 119.070 -0.122 0.000 3.212 73 H HA 0.566 5.122 4.556 0.000 0.000 0.306 73 H C -1.442 173.806 175.328 -0.134 0.000 1.198 73 H CA -0.232 55.721 56.048 -0.158 0.000 1.532 73 H CB 0.843 30.448 29.762 -0.262 0.000 2.133 73 H HN 0.058 nan 8.280 nan 0.000 0.395 74 A N 4.174 126.667 122.820 -0.545 0.000 2.566 74 A HA 0.417 4.737 4.320 0.000 0.000 0.297 74 A C -1.555 175.802 177.584 -0.377 0.000 1.059 74 A CA -0.782 51.060 52.037 -0.325 0.000 0.691 74 A CB 1.348 20.285 19.000 -0.105 0.000 1.282 74 A HN 0.747 nan 8.150 nan 0.000 0.401 75 H N 2.660 121.664 119.070 -0.109 0.000 2.787 75 H HA 0.369 4.926 4.556 0.000 0.000 0.275 75 H C 1.402 176.787 175.328 0.094 0.000 1.183 75 H CA 0.425 56.482 56.048 0.015 0.000 1.290 75 H CB 1.507 31.294 29.762 0.043 0.000 1.438 75 H HN 0.859 nan 8.280 nan 0.000 0.487 76 A N 3.220 126.139 122.820 0.164 0.000 1.948 76 A HA -0.221 4.099 4.320 0.000 0.000 0.220 76 A C 2.310 180.120 177.584 0.377 0.000 1.177 76 A CA 2.027 54.211 52.037 0.246 0.000 0.636 76 A CB -0.375 18.701 19.000 0.128 0.000 0.815 76 A HN 0.645 nan 8.150 nan 0.000 0.449 77 S N -1.203 114.615 115.700 0.195 0.000 2.607 77 S HA -0.009 4.462 4.470 0.000 0.000 0.224 77 S C 1.275 175.872 174.600 -0.005 0.000 0.969 77 S CA 0.865 58.866 58.200 -0.332 0.000 0.927 77 S CB -0.156 62.519 63.200 -0.876 0.000 0.772 77 S HN 0.692 nan 8.310 nan 0.000 0.533 78 Q N -0.817 119.090 119.800 0.178 0.000 2.219 78 Q HA 0.246 4.586 4.340 0.000 0.000 0.209 78 Q C 0.735 176.867 176.000 0.219 0.000 0.854 78 Q CA -0.301 55.618 55.803 0.193 0.000 0.960 78 Q CB -0.112 28.732 28.738 0.177 0.000 1.116 78 Q HN 0.667 nan 8.270 nan 0.000 0.500 79 Y N 2.160 122.554 120.300 0.156 0.000 2.181 79 Y HA -0.350 4.200 4.550 0.000 0.000 0.284 79 Y C 2.108 178.069 175.900 0.102 0.000 1.179 79 Y CA 1.964 60.139 58.100 0.124 0.000 1.179 79 Y CB 0.179 38.712 38.460 0.120 0.000 0.973 79 Y HN -0.053 nan 8.280 nan 0.000 0.519 80 K N -0.160 120.302 120.400 0.103 0.000 2.362 80 K HA -0.122 4.199 4.320 0.000 0.000 0.200 80 K C 0.959 177.538 176.600 -0.036 0.000 1.046 80 K CA 1.295 57.591 56.287 0.016 0.000 0.952 80 K CB -0.095 32.494 32.500 0.148 0.000 0.753 80 K HN 0.285 nan 8.250 nan 0.000 0.466 81 N N 0.797 119.493 118.700 -0.006 0.000 2.322 81 N HA 0.045 4.785 4.740 0.000 0.000 0.194 81 N C -0.375 175.123 175.510 -0.020 0.000 1.126 81 N CA 0.099 53.144 53.050 -0.009 0.000 0.845 81 N CB 0.197 38.700 38.487 0.027 0.000 0.976 81 N HN 0.164 nan 8.380 nan 0.000 0.475 82 L N 0.209 121.376 121.223 -0.093 0.000 2.540 82 L HA 0.038 4.379 4.340 0.000 0.000 0.276 82 L C 1.496 178.335 176.870 -0.052 0.000 1.212 82 L CA 0.465 55.255 54.840 -0.083 0.000 0.893 82 L CB 0.235 42.168 42.059 -0.210 0.000 1.138 82 L HN 0.331 nan 8.230 nan 0.000 0.491 83 G N 3.760 112.563 108.800 0.004 0.000 2.184 83 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 83 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 83 G C 0.001 174.881 174.900 -0.033 0.000 0.975 83 G CA 0.547 45.646 45.100 -0.003 0.000 0.642 83 G HN 0.705 nan 8.290 nan 0.000 0.536 84 I N -4.776 115.766 120.570 -0.047 0.000 3.174 84 I HA 0.777 4.947 4.170 0.000 0.000 0.313 84 I C 1.060 177.081 176.117 -0.160 0.000 1.155 84 I CA -0.753 60.489 61.300 -0.096 0.000 0.977 84 I CB 1.798 39.734 38.000 -0.107 0.000 1.248 84 I HN 1.465 nan 8.210 nan 0.000 0.453 85 G N 3.027 111.632 108.800 -0.325 0.000 2.371 85 G HA2 -0.233 3.727 3.960 0.000 0.000 0.299 85 G HA3 -0.233 3.727 3.960 0.000 0.000 0.299 85 G C -0.012 174.774 174.900 -0.189 0.000 1.014 85 G CA 0.713 45.364 45.100 -0.747 0.000 1.097 85 G HN 0.676 nan 8.290 nan 0.000 0.512 86 M N 0.274 119.856 119.600 -0.029 0.000 2.589 86 M HA 0.171 4.651 4.480 0.000 0.000 0.344 86 M C 0.752 177.089 176.300 0.061 0.000 1.168 86 M CA 0.155 55.478 55.300 0.038 0.000 0.956 86 M CB 0.528 33.104 32.600 -0.040 0.000 1.370 86 M HN 0.287 nan 8.290 nan 0.000 0.518 87 D N 0.427 120.916 120.400 0.147 0.000 2.561 87 D HA 0.171 4.811 4.640 0.000 0.000 0.232 87 D C -0.274 176.146 176.300 0.201 0.000 1.198 87 D CA 0.010 54.097 54.000 0.145 0.000 0.826 87 D CB 0.129 41.007 40.800 0.130 0.000 0.992 87 D HN 0.163 nan 8.370 nan 0.000 0.490 88 K N 0.227 120.769 120.400 0.237 0.000 2.546 88 K HA 0.246 4.566 4.320 0.000 0.000 0.264 88 K C -0.336 176.341 176.600 0.127 0.000 0.937 88 K CA -0.892 55.520 56.287 0.207 0.000 0.833 88 K CB 2.447 35.120 32.500 0.289 0.000 1.378 88 K HN 0.142 nan 8.250 nan 0.000 0.432 89 E N 1.824 122.070 120.200 0.077 0.000 2.376 89 E HA 0.058 4.408 4.350 0.000 0.000 0.254 89 E C 0.893 177.529 176.600 0.060 0.000 1.213 89 E CA -0.731 55.680 56.400 0.017 0.000 0.945 89 E CB 0.608 30.318 29.700 0.018 0.000 1.057 89 E HN 0.395 nan 8.360 nan 0.000 0.479 90 L N 0.902 122.123 121.223 -0.004 0.000 2.059 90 L HA -0.349 3.991 4.340 0.000 0.000 0.242 90 L C 2.155 179.126 176.870 0.169 0.000 1.107 90 L CA 2.112 56.986 54.840 0.055 0.000 0.836 90 L CB -0.968 41.105 42.059 0.024 0.000 0.933 90 L HN 0.815 nan 8.230 nan 0.000 0.446 91 L N -0.313 120.986 121.223 0.127 0.000 1.971 91 L HA -0.194 4.146 4.340 0.000 0.000 0.215 91 L C -0.159 176.746 176.870 0.059 0.000 1.072 91 L CA 2.091 56.997 54.840 0.109 0.000 0.758 91 L CB -2.496 39.626 42.059 0.105 0.000 0.889 91 L HN 0.377 nan 8.230 nan 0.000 0.433 92 P HA -0.217 nan 4.420 nan 0.000 0.223 92 P C 1.318 178.610 177.300 -0.015 0.000 1.151 92 P CA 1.298 64.404 63.100 0.011 0.000 0.787 92 P CB -0.147 31.565 31.700 0.020 0.000 0.788 93 W N 1.226 122.458 121.300 -0.113 0.000 2.381 93 W HA -0.091 4.569 4.660 0.000 0.000 0.301 93 W C 2.144 178.562 176.519 -0.167 0.000 1.205 93 W CA 1.126 58.432 57.345 -0.065 0.000 1.285 93 W CB -0.997 28.469 29.460 0.010 0.000 1.133 93 W HN -0.255 nan 8.180 nan 0.000 0.521 94 L N 0.598 121.689 121.223 -0.219 0.000 2.017 94 L HA -0.237 4.103 4.340 0.000 0.000 0.208 94 L C 2.165 178.564 176.870 -0.786 0.000 1.073 94 L CA 2.058 56.432 54.840 -0.777 0.000 0.745 94 L CB -1.062 40.499 42.059 -0.830 0.000 0.894 94 L HN 0.084 nan 8.230 nan 0.000 0.432 95 N N -0.529 117.951 118.700 -0.367 0.000 2.244 95 N HA -0.141 4.599 4.740 0.000 0.000 0.183 95 N C 1.479 176.927 175.510 -0.104 0.000 1.016 95 N CA 0.893 53.897 53.050 -0.077 0.000 0.866 95 N CB 0.043 38.531 38.487 0.003 0.000 0.980 95 N HN 0.378 nan 8.380 nan 0.000 0.430 96 N N -0.677 117.835 118.700 -0.313 0.000 2.402 96 N HA 0.002 4.742 4.740 0.000 0.000 0.174 96 N C 0.583 175.773 175.510 -0.533 0.000 1.027 96 N CA 0.903 53.667 53.050 -0.476 0.000 0.891 96 N CB 0.279 38.310 38.487 -0.760 0.000 1.016 96 N HN 0.286 nan 8.380 nan 0.000 0.439 97 Y N 0.409 120.520 120.300 -0.316 0.000 2.678 97 Y HA 0.247 4.797 4.550 0.000 0.000 0.274 97 Y C 2.484 178.121 175.900 -0.439 0.000 1.114 97 Y CA 0.349 58.222 58.100 -0.377 0.000 1.274 97 Y CB -0.626 37.541 38.460 -0.488 0.000 1.438 97 Y HN -0.153 nan 8.280 nan 0.000 0.493 98 T N 1.143 115.334 114.554 -0.605 0.000 2.701 98 T HA -0.097 4.253 4.350 0.000 0.000 0.263 98 T C 1.627 176.280 174.700 -0.079 0.000 1.040 98 T CA 1.511 63.290 62.100 -0.536 0.000 1.147 98 T CB -0.516 67.746 68.868 -1.011 0.000 0.865 98 T HN 0.016 nan 8.240 nan 0.000 0.426 99 F N 1.327 121.226 119.950 -0.085 0.000 2.134 99 F HA 0.058 4.585 4.527 0.000 0.000 0.299 99 F C -0.571 175.356 175.800 0.212 0.000 1.097 99 F CA 0.164 58.229 58.000 0.107 0.000 1.264 99 F CB -2.190 36.905 39.000 0.157 0.000 1.001 99 F HN 0.208 nan 8.300 nan 0.000 0.479 100 P HA -0.162 nan 4.420 nan 0.000 0.218 100 P C 1.559 178.883 177.300 0.039 0.000 1.149 100 P CA 1.563 64.664 63.100 0.002 0.000 0.817 100 P CB 0.080 31.724 31.700 -0.093 0.000 0.785 101 E N 0.408 120.667 120.200 0.100 0.000 2.076 101 E HA -0.164 4.186 4.350 0.000 0.000 0.190 101 E C 1.810 178.606 176.600 0.327 0.000 0.979 101 E CA 1.388 57.885 56.400 0.162 0.000 0.807 101 E CB -0.761 29.031 29.700 0.152 0.000 0.761 101 E HN 0.198 nan 8.360 nan 0.000 0.454 102 E N -0.180 120.207 120.200 0.312 0.000 2.204 102 E HA -0.124 4.226 4.350 0.000 0.000 0.194 102 E C 1.866 178.769 176.600 0.505 0.000 0.989 102 E CA 0.708 57.326 56.400 0.364 0.000 0.824 102 E CB -0.132 29.725 29.700 0.263 0.000 0.756 102 E HN 0.388 nan 8.360 nan 0.000 0.477 103 A N 1.532 124.588 122.820 0.394 0.000 2.019 103 A HA -0.184 4.136 4.320 0.000 0.000 0.219 103 A C 1.810 179.510 177.584 0.193 0.000 1.164 103 A CA 1.085 53.347 52.037 0.374 0.000 0.644 103 A CB -0.195 18.992 19.000 0.312 0.000 0.805 103 A HN 0.059 nan 8.150 nan 0.000 0.449 104 K N -1.209 119.250 120.400 0.099 0.000 2.439 104 K HA 0.000 4.320 4.320 0.000 0.000 0.197 104 K C 0.504 176.986 176.600 -0.197 0.000 1.041 104 K CA 0.713 56.873 56.287 -0.211 0.000 0.970 104 K CB -0.236 31.883 32.500 -0.635 0.000 0.773 104 K HN 0.572 nan 8.250 nan 0.000 0.479 105 F N 0.603 120.491 119.950 -0.105 0.000 2.816 105 F HA -0.031 4.496 4.527 0.000 0.000 0.302 105 F C 1.663 177.119 175.800 -0.573 0.000 1.178 105 F CA -0.134 57.775 58.000 -0.151 0.000 1.421 105 F CB 0.017 39.046 39.000 0.049 0.000 1.114 105 F HN -0.011 nan 8.300 nan 0.000 0.573 106 L N 0.023 120.879 121.223 -0.611 0.000 2.217 106 L HA -0.045 4.295 4.340 0.000 0.000 0.211 106 L C 1.117 177.882 176.870 -0.175 0.000 1.107 106 L CA 1.262 55.796 54.840 -0.510 0.000 0.783 106 L CB -0.453 41.498 42.059 -0.180 0.000 0.919 106 L HN -0.002 nan 8.230 nan 0.000 0.442 107 N N -0.150 118.460 118.700 -0.149 0.000 2.406 107 N HA 0.015 4.755 4.740 0.000 0.000 0.251 107 N C 0.994 176.480 175.510 -0.041 0.000 1.069 107 N CA 0.097 53.102 53.050 -0.075 0.000 0.947 107 N CB 1.501 39.937 38.487 -0.086 0.000 1.111 107 N HN 0.048 nan 8.380 nan 0.000 0.497 108 V N 3.124 123.040 119.914 0.003 0.000 2.594 108 V HA -0.183 3.937 4.120 0.000 0.000 0.253 108 V C 1.614 177.717 176.094 0.016 0.000 1.069 108 V CA 1.419 63.744 62.300 0.041 0.000 1.082 108 V CB -0.280 31.583 31.823 0.067 0.000 0.680 108 V HN 0.632 nan 8.190 nan 0.000 0.469 109 D N -1.001 119.400 120.400 0.001 0.000 2.149 109 D HA -0.165 4.475 4.640 0.000 0.000 0.201 109 D C 1.954 178.221 176.300 -0.055 0.000 0.972 109 D CA 1.249 55.242 54.000 -0.011 0.000 0.835 109 D CB -0.117 40.683 40.800 0.000 0.000 0.966 109 D HN 0.565 nan 8.370 nan 0.000 0.476 110 Y N 1.879 122.053 120.300 -0.209 0.000 2.224 110 Y HA -0.137 4.413 4.550 0.000 0.000 0.289 110 Y C 2.256 177.859 175.900 -0.494 0.000 1.146 110 Y CA 1.401 59.303 58.100 -0.330 0.000 1.182 110 Y CB -0.208 38.009 38.460 -0.405 0.000 0.983 110 Y HN -0.072 nan 8.280 nan 0.000 0.524 111 A N 0.369 122.938 122.820 -0.419 0.000 1.873 111 A HA -0.186 4.135 4.320 0.000 0.000 0.215 111 A C 2.197 179.669 177.584 -0.187 0.000 1.186 111 A CA 1.942 53.701 52.037 -0.463 0.000 0.616 111 A CB -0.516 18.508 19.000 0.040 0.000 0.823 111 A HN 0.503 nan 8.150 nan 0.000 0.442 112 K N -0.188 120.187 120.400 -0.041 0.000 2.057 112 K HA -0.161 4.159 4.320 0.000 0.000 0.207 112 K C 2.216 178.786 176.600 -0.051 0.000 1.049 112 K CA 1.606 57.912 56.287 0.032 0.000 0.931 112 K CB -0.150 32.367 32.500 0.028 0.000 0.714 112 K HN 0.540 nan 8.250 nan 0.000 0.440 113 K N 0.767 121.070 120.400 -0.162 0.000 1.984 113 K HA -0.124 4.196 4.320 0.000 0.000 0.209 113 K C 1.974 178.435 176.600 -0.233 0.000 1.046 113 K CA 1.888 58.062 56.287 -0.188 0.000 0.934 113 K CB -0.098 32.261 32.500 -0.235 0.000 0.717 113 K HN 0.012 nan 8.250 nan 0.000 0.438 114 T N 0.372 114.672 114.554 -0.423 0.000 2.708 114 T HA -0.130 4.220 4.350 0.000 0.000 0.266 114 T C 1.646 176.267 174.700 -0.131 0.000 1.037 114 T CA 1.323 63.222 62.100 -0.335 0.000 1.146 114 T CB -0.406 68.128 68.868 -0.557 0.000 0.865 114 T HN 0.224 nan 8.240 nan 0.000 0.435 115 Y N 1.594 121.877 120.300 -0.028 0.000 2.333 115 Y HA 0.081 4.631 4.550 0.000 0.000 0.290 115 Y C 2.647 178.474 175.900 -0.122 0.000 1.144 115 Y CA 0.120 58.206 58.100 -0.023 0.000 1.228 115 Y CB -1.154 37.337 38.460 0.052 0.000 0.985 115 Y HN 0.266 nan 8.280 nan 0.000 0.542 116 G N -0.365 108.450 108.800 0.025 0.000 2.402 116 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 116 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 116 G C 1.853 176.679 174.900 -0.123 0.000 1.162 116 G CA 0.490 45.568 45.100 -0.038 0.000 0.777 116 G HN 0.285 nan 8.290 nan 0.000 0.539 117 R N -0.524 119.855 120.500 -0.201 0.000 2.075 117 R HA 0.027 4.367 4.340 0.000 0.000 0.232 117 R C 2.478 178.377 176.300 -0.669 0.000 1.126 117 R CA 1.079 56.983 56.100 -0.326 0.000 0.963 117 R CB -0.548 29.603 30.300 -0.248 0.000 0.858 117 R HN 0.377 nan 8.270 nan 0.000 0.435 118 L N 1.344 122.073 121.223 -0.823 0.000 1.970 118 L HA -0.181 4.159 4.340 0.000 0.000 0.212 118 L C 2.041 178.729 176.870 -0.304 0.000 1.071 118 L CA 1.785 56.185 54.840 -0.733 0.000 0.751 118 L CB -0.363 41.546 42.059 -0.250 0.000 0.889 118 L HN 0.115 nan 8.230 nan 0.000 0.432 119 I N -0.537 119.923 120.570 -0.184 0.000 2.208 119 I HA -0.344 3.826 4.170 0.000 0.000 0.245 119 I C 2.456 178.513 176.117 -0.100 0.000 1.097 119 I CA 1.663 62.891 61.300 -0.119 0.000 1.363 119 I CB -0.438 37.508 38.000 -0.090 0.000 1.051 119 I HN 0.309 nan 8.210 nan 0.000 0.413 120 K N 0.204 120.541 120.400 -0.105 0.000 2.057 120 K HA -0.210 4.110 4.320 0.000 0.000 0.207 120 K C 1.905 178.481 176.600 -0.040 0.000 1.049 120 K CA 1.500 57.752 56.287 -0.060 0.000 0.931 120 K CB -0.219 32.252 32.500 -0.049 0.000 0.714 120 K HN 0.243 nan 8.250 nan 0.000 0.440 121 D N 1.044 121.411 120.400 -0.056 0.000 2.117 121 D HA -0.102 4.538 4.640 0.000 0.000 0.198 121 D C 1.877 178.189 176.300 0.021 0.000 0.982 121 D CA 0.945 54.962 54.000 0.029 0.000 0.828 121 D CB 0.096 40.980 40.800 0.139 0.000 0.967 121 D HN 0.095 nan 8.370 nan 0.000 0.464 122 L N 0.284 121.494 121.223 -0.021 0.000 2.017 122 L HA -0.143 4.197 4.340 0.000 0.000 0.208 122 L C 2.724 179.571 176.870 -0.039 0.000 1.073 122 L CA 0.740 55.560 54.840 -0.033 0.000 0.745 122 L CB -0.330 41.689 42.059 -0.065 0.000 0.894 122 L HN 0.037 nan 8.230 nan 0.000 0.432 123 I N -0.088 120.452 120.570 -0.050 0.000 2.179 123 I HA -0.319 3.851 4.170 0.000 0.000 0.242 123 I C 2.737 178.839 176.117 -0.026 0.000 1.088 123 I CA 1.335 62.602 61.300 -0.056 0.000 1.357 123 I CB -0.319 37.645 38.000 -0.061 0.000 1.051 123 I HN 0.267 nan 8.210 nan 0.000 0.409 124 K N 1.004 121.403 120.400 -0.002 0.000 2.063 124 K HA -0.210 4.110 4.320 0.000 0.000 0.208 124 K C 1.584 178.217 176.600 0.056 0.000 1.048 124 K CA 1.612 57.913 56.287 0.024 0.000 0.928 124 K CB -0.074 32.447 32.500 0.036 0.000 0.713 124 K HN 0.316 nan 8.250 nan 0.000 0.442 125 N N -0.299 118.440 118.700 0.065 0.000 2.461 125 N HA -0.007 4.733 4.740 0.000 0.000 0.188 125 N C 0.517 176.134 175.510 0.178 0.000 1.134 125 N CA 1.037 54.161 53.050 0.124 0.000 0.878 125 N CB 0.870 39.411 38.487 0.091 0.000 0.972 125 N HN 0.517 nan 8.380 nan 0.000 0.456 126 G N 0.488 109.345 108.800 0.097 0.000 2.132 126 G HA2 -0.234 3.726 3.960 0.000 0.000 0.234 126 G HA3 -0.234 3.726 3.960 0.000 0.000 0.234 126 G C 0.059 174.942 174.900 -0.028 0.000 0.989 126 G CA 0.116 45.271 45.100 0.092 0.000 0.676 126 G HN 0.263 nan 8.290 nan 0.000 0.522 127 T N 1.474 115.982 114.554 -0.076 0.000 2.737 127 T HA 0.457 4.807 4.350 0.000 0.000 0.296 127 T C 1.699 176.300 174.700 -0.164 0.000 0.922 127 T CA 0.684 62.697 62.100 -0.144 0.000 1.079 127 T CB 1.058 69.848 68.868 -0.131 0.000 0.892 127 T HN 0.595 nan 8.240 nan 0.000 0.514 128 T N 1.442 115.872 114.554 -0.208 0.000 3.037 128 T HA 0.237 4.587 4.350 0.000 0.000 0.251 128 T C 0.708 175.208 174.700 -0.333 0.000 1.079 128 T CA -0.156 61.804 62.100 -0.233 0.000 1.067 128 T CB 0.487 69.227 68.868 -0.214 0.000 0.948 128 T HN 0.302 nan 8.240 nan 0.000 0.496 129 R N 0.536 120.770 120.500 -0.443 0.000 2.604 129 R HA 0.750 5.090 4.340 0.000 0.000 0.281 129 R C -1.992 173.981 176.300 -0.544 0.000 1.020 129 R CA -0.568 55.061 56.100 -0.785 0.000 0.899 129 R CB 2.473 31.869 30.300 -1.506 0.000 1.205 129 R HN 0.160 nan 8.270 nan 0.000 0.450 130 V N 0.842 120.571 119.914 -0.309 0.000 2.932 130 V HA 0.741 4.861 4.120 0.000 0.000 0.307 130 V C -1.233 174.994 176.094 0.222 0.000 1.147 130 V CA -0.612 61.692 62.300 0.006 0.000 0.951 130 V CB 2.141 33.916 31.823 -0.080 0.000 1.031 130 V HN 0.900 nan 8.190 nan 0.000 0.426 131 A N 7.450 130.416 122.820 0.244 0.000 2.260 131 A HA 0.809 5.129 4.320 0.000 0.000 0.312 131 A C -0.788 176.807 177.584 0.019 0.000 1.321 131 A CA -0.392 51.750 52.037 0.175 0.000 0.928 131 A CB 0.097 19.139 19.000 0.070 0.000 1.158 131 A HN 0.850 nan 8.150 nan 0.000 0.542 132 L N 1.805 123.011 121.223 -0.030 0.000 2.331 132 L HA 0.585 4.926 4.340 0.000 0.000 0.275 132 L C -0.968 175.860 176.870 -0.070 0.000 1.022 132 L CA -0.599 54.193 54.840 -0.081 0.000 0.812 132 L CB 1.670 43.643 42.059 -0.143 0.000 1.257 132 L HN 0.598 nan 8.230 nan 0.000 0.435 133 F N 0.875 120.634 119.950 -0.320 0.000 2.427 133 F HA 0.575 5.102 4.527 0.000 0.000 0.346 133 F C 0.689 176.433 175.800 -0.092 0.000 1.120 133 F CA -0.286 57.578 58.000 -0.228 0.000 1.033 133 F CB 1.691 40.444 39.000 -0.412 0.000 1.126 133 F HN 0.551 nan 8.300 nan 0.000 0.462 134 A N 2.324 125.187 122.820 0.071 0.000 3.893 134 A HA 0.733 5.053 4.320 0.000 0.000 0.178 134 A C 0.436 178.110 177.584 0.150 0.000 1.767 134 A CA 0.662 52.754 52.037 0.093 0.000 1.675 134 A CB -0.164 18.860 19.000 0.041 0.000 1.358 134 A HN 0.659 nan 8.150 nan 0.000 0.477 135 T N -3.492 111.158 114.554 0.160 0.000 2.804 135 T HA 0.451 4.802 4.350 0.000 0.000 0.290 135 T C 0.580 175.347 174.700 0.112 0.000 1.099 135 T CA 0.057 62.254 62.100 0.161 0.000 1.011 135 T CB 0.512 69.543 68.868 0.273 0.000 1.291 135 T HN 1.058 nan 8.240 nan 0.000 0.523 136 L N -1.337 119.867 121.223 -0.032 0.000 2.376 136 L HA 0.355 4.695 4.340 0.000 0.000 0.219 136 L C 0.663 177.473 176.870 -0.100 0.000 1.133 136 L CA 0.574 55.358 54.840 -0.094 0.000 0.816 136 L CB -2.018 39.939 42.059 -0.169 0.000 0.933 136 L HN 0.652 nan 8.230 nan 0.000 0.449 137 H N 0.698 119.857 119.070 0.149 0.000 2.929 137 H HA 0.119 4.676 4.556 0.000 0.000 0.317 137 H C 1.166 176.591 175.328 0.161 0.000 1.031 137 H CA 0.412 56.556 56.048 0.159 0.000 1.466 137 H CB 0.908 30.795 29.762 0.209 0.000 1.482 137 H HN 0.193 nan 8.280 nan 0.000 0.561 138 K N 2.462 122.998 120.400 0.228 0.000 2.007 138 K HA -0.168 4.152 4.320 0.000 0.000 0.206 138 K C 0.856 177.575 176.600 0.198 0.000 1.047 138 K CA 1.409 57.804 56.287 0.180 0.000 0.937 138 K CB 0.198 32.772 32.500 0.124 0.000 0.718 138 K HN 0.613 nan 8.250 nan 0.000 0.438 139 D N 0.310 120.826 120.400 0.194 0.000 2.117 139 D HA -0.104 4.537 4.640 0.000 0.000 0.197 139 D C 2.017 178.448 176.300 0.217 0.000 0.987 139 D CA 1.131 55.236 54.000 0.176 0.000 0.829 139 D CB -0.204 40.681 40.800 0.140 0.000 0.961 139 D HN 0.126 nan 8.370 nan 0.000 0.460 140 S N -0.113 115.752 115.700 0.275 0.000 2.383 140 S HA -0.099 4.371 4.470 0.000 0.000 0.227 140 S C 2.070 176.905 174.600 0.392 0.000 1.026 140 S CA 1.183 59.601 58.200 0.363 0.000 0.981 140 S CB -0.243 63.231 63.200 0.456 0.000 0.818 140 S HN 0.294 nan 8.310 nan 0.000 0.472 141 T N 2.365 117.115 114.554 0.328 0.000 2.867 141 T HA 0.099 4.449 4.350 0.000 0.000 0.268 141 T C 1.691 176.548 174.700 0.261 0.000 1.057 141 T CA 0.788 63.032 62.100 0.241 0.000 1.136 141 T CB -0.301 68.705 68.868 0.230 0.000 0.874 141 T HN 0.315 nan 8.240 nan 0.000 0.466 142 I N 0.873 121.599 120.570 0.259 0.000 2.226 142 I HA -0.147 4.023 4.170 0.000 0.000 0.245 142 I C 2.715 178.967 176.117 0.225 0.000 1.100 142 I CA 1.163 62.616 61.300 0.255 0.000 1.374 142 I CB -0.252 37.884 38.000 0.228 0.000 1.057 142 I HN 0.174 nan 8.210 nan 0.000 0.413 143 E N 1.216 121.534 120.200 0.197 0.000 2.077 143 E HA -0.248 4.102 4.350 0.000 0.000 0.193 143 E C 1.997 178.653 176.600 0.093 0.000 0.989 143 E CA 1.260 57.758 56.400 0.164 0.000 0.800 143 E CB -0.310 29.509 29.700 0.199 0.000 0.746 143 E HN 0.281 nan 8.360 nan 0.000 0.452 144 L N -0.314 120.913 121.223 0.006 0.000 2.042 144 L HA -0.103 4.237 4.340 0.000 0.000 0.210 144 L C 2.026 178.761 176.870 -0.225 0.000 1.076 144 L CA 1.720 56.392 54.840 -0.280 0.000 0.749 144 L CB -0.832 40.819 42.059 -0.680 0.000 0.893 144 L HN 0.184 nan 8.230 nan 0.000 0.432 145 F N 0.333 120.111 119.950 -0.286 0.000 2.069 145 F HA -0.266 4.261 4.527 0.000 0.000 0.298 145 F C 2.439 178.093 175.800 -0.243 0.000 1.113 145 F CA 2.022 59.775 58.000 -0.413 0.000 1.214 145 F CB -0.623 37.828 39.000 -0.914 0.000 0.978 145 F HN 0.260 nan 8.300 nan 0.000 0.474 146 N N -0.043 118.719 118.700 0.105 0.000 2.120 146 N HA -0.190 4.550 4.740 0.000 0.000 0.188 146 N C 1.895 177.436 175.510 0.051 0.000 1.024 146 N CA 1.643 54.765 53.050 0.119 0.000 0.852 146 N CB -0.541 38.033 38.487 0.144 0.000 1.003 146 N HN 0.327 nan 8.380 nan 0.000 0.424 147 M N 0.323 119.932 119.600 0.015 0.000 2.175 147 M HA -0.054 4.426 4.480 0.000 0.000 0.264 147 M C 2.019 178.292 176.300 -0.044 0.000 1.063 147 M CA 1.116 56.411 55.300 -0.008 0.000 1.119 147 M CB -0.247 32.349 32.600 -0.008 0.000 1.377 147 M HN 0.047 nan 8.290 nan 0.000 0.415 148 L N -0.155 121.011 121.223 -0.094 0.000 2.093 148 L HA -0.175 4.165 4.340 0.000 0.000 0.208 148 L C 2.318 179.144 176.870 -0.073 0.000 1.085 148 L CA 1.044 55.812 54.840 -0.121 0.000 0.755 148 L CB -0.493 41.441 42.059 -0.209 0.000 0.904 148 L HN 0.302 nan 8.230 nan 0.000 0.435 149 I N -0.156 120.396 120.570 -0.030 0.000 2.286 149 I HA -0.289 3.881 4.170 0.000 0.000 0.248 149 I C 2.422 178.544 176.117 0.010 0.000 1.115 149 I CA 1.371 62.676 61.300 0.008 0.000 1.392 149 I CB -0.209 37.832 38.000 0.069 0.000 1.065 149 I HN 0.226 nan 8.210 nan 0.000 0.418 150 K N 0.725 121.133 120.400 0.013 0.000 2.057 150 K HA -0.139 4.181 4.320 0.000 0.000 0.206 150 K C 2.256 178.860 176.600 0.007 0.000 1.050 150 K CA 1.784 58.082 56.287 0.017 0.000 0.935 150 K CB -0.309 32.204 32.500 0.021 0.000 0.715 150 K HN 0.362 nan 8.250 nan 0.000 0.439 151 S N -0.149 115.542 115.700 -0.014 0.000 2.399 151 S HA -0.074 4.396 4.470 0.000 0.000 0.231 151 S C 1.743 176.323 174.600 -0.034 0.000 1.022 151 S CA 1.128 59.312 58.200 -0.026 0.000 0.983 151 S CB -0.417 62.752 63.200 -0.053 0.000 0.803 151 S HN 0.510 nan 8.310 nan 0.000 0.480 152 G N 1.264 110.040 108.800 -0.039 0.000 2.175 152 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 152 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 152 G C 0.115 174.968 174.900 -0.079 0.000 0.982 152 G CA 0.102 45.175 45.100 -0.044 0.000 0.641 152 G HN 1.091 nan 8.290 nan 0.000 0.527 153 I N -0.575 119.932 120.570 -0.105 0.000 2.677 153 I HA 0.822 4.992 4.170 0.000 0.000 0.305 153 I C 0.828 176.842 176.117 -0.172 0.000 0.988 153 I CA -0.642 60.570 61.300 -0.147 0.000 1.260 153 I CB 1.407 39.310 38.000 -0.162 0.000 1.410 153 I HN 0.152 nan 8.210 nan 0.000 0.523 154 G N 2.375 111.033 108.800 -0.236 0.000 2.448 154 G HA2 0.689 4.649 3.960 0.000 0.000 0.285 154 G HA3 0.689 4.649 3.960 0.000 0.000 0.285 154 G C -0.864 173.851 174.900 -0.308 0.000 1.176 154 G CA -0.231 44.705 45.100 -0.273 0.000 0.852 154 G HN 1.196 nan 8.290 nan 0.000 0.530 155 A N 0.556 123.243 122.820 -0.220 0.000 2.590 155 A HA 0.598 4.918 4.320 0.000 0.000 0.294 155 A C -1.920 175.590 177.584 -0.123 0.000 1.046 155 A CA -0.717 51.256 52.037 -0.107 0.000 0.684 155 A CB 0.570 19.462 19.000 -0.180 0.000 1.279 155 A HN 0.685 nan 8.150 nan 0.000 0.415 156 Y N 0.731 121.103 120.300 0.119 0.000 2.331 156 Y HA 0.521 5.071 4.550 0.000 0.000 0.338 156 Y C 0.029 175.817 175.900 -0.186 0.000 0.976 156 Y CA -0.444 57.655 58.100 -0.001 0.000 1.137 156 Y CB 2.038 40.521 38.460 0.039 0.000 1.172 156 Y HN 0.499 nan 8.280 nan 0.000 0.478 157 V N 3.176 122.966 119.914 -0.206 0.000 2.459 157 V HA 0.699 4.819 4.120 0.000 0.000 0.295 157 V C 0.095 176.049 176.094 -0.232 0.000 1.029 157 V CA -0.765 61.250 62.300 -0.475 0.000 0.874 157 V CB 1.628 32.642 31.823 -1.348 0.000 0.985 157 V HN 0.912 nan 8.190 nan 0.000 0.438 158 G N 3.439 112.108 108.800 -0.217 0.000 2.675 158 G HA2 0.427 4.388 3.960 0.000 0.000 0.297 158 G HA3 0.427 4.388 3.960 0.000 0.000 0.297 158 G C -0.549 174.284 174.900 -0.111 0.000 1.399 158 G CA -0.570 44.428 45.100 -0.169 0.000 0.981 158 G HN 0.564 nan 8.290 nan 0.000 0.519 159 K N 2.636 123.046 120.400 0.017 0.000 2.448 159 K HA 0.119 4.439 4.320 0.000 0.000 0.278 159 K C -0.263 176.344 176.600 0.011 0.000 1.009 159 K CA -0.119 56.201 56.287 0.055 0.000 0.995 159 K CB 0.932 33.494 32.500 0.102 0.000 0.917 159 K HN 0.144 nan 8.250 nan 0.000 0.481 160 V N 5.299 125.243 119.914 0.050 0.000 2.432 160 V HA 0.096 4.216 4.120 0.000 0.000 0.271 160 V C 0.219 176.369 176.094 0.095 0.000 1.046 160 V CA -0.730 61.621 62.300 0.084 0.000 0.945 160 V CB 0.852 32.792 31.823 0.196 0.000 0.992 160 V HN 0.706 nan 8.190 nan 0.000 0.471 161 N N 7.535 126.303 118.700 0.114 0.000 2.414 161 N HA 0.565 5.305 4.740 0.000 0.000 0.256 161 N C -0.531 175.080 175.510 0.169 0.000 1.029 161 N CA -0.144 52.978 53.050 0.121 0.000 0.948 161 N CB 1.490 40.048 38.487 0.119 0.000 1.102 161 N HN 0.796 nan 8.380 nan 0.000 0.496 162 M N -0.078 119.599 119.600 0.128 0.000 2.272 162 M HA 0.292 4.772 4.480 0.000 0.000 0.240 162 M C -1.208 175.139 176.300 0.078 0.000 0.991 162 M CA -0.738 54.646 55.300 0.139 0.000 1.008 162 M CB 1.698 34.374 32.600 0.127 0.000 2.221 162 M HN 0.168 nan 8.290 nan 0.000 0.469 163 D N 1.233 121.704 120.400 0.119 0.000 2.498 163 D HA 0.079 4.719 4.640 0.000 0.000 0.223 163 D C -0.562 175.819 176.300 0.135 0.000 1.125 163 D CA 0.395 54.458 54.000 0.105 0.000 0.835 163 D CB 0.356 41.244 40.800 0.147 0.000 1.086 163 D HN 0.593 nan 8.370 nan 0.000 0.510 164 Y N 1.805 122.116 120.300 0.019 0.000 2.330 164 Y HA 0.403 4.953 4.550 0.000 0.000 0.336 164 Y C 0.484 176.382 175.900 -0.003 0.000 1.036 164 Y CA -1.009 57.092 58.100 0.002 0.000 1.125 164 Y CB 0.846 39.304 38.460 -0.003 0.000 1.194 164 Y HN -0.137 nan 8.280 nan 0.000 0.469 165 N N 2.530 120.803 118.700 -0.712 0.000 2.716 165 N HA -0.227 4.513 4.740 0.000 0.000 0.250 165 N C -1.705 173.660 175.510 -0.240 0.000 1.033 165 N CA 0.914 53.633 53.050 -0.552 0.000 0.727 165 N CB -1.426 36.657 38.487 -0.673 0.000 0.950 165 N HN 0.521 nan 8.380 nan 0.000 0.541 166 C N 0.621 119.787 119.300 -0.223 0.000 2.397 166 C HA 0.658 5.118 4.460 0.000 0.000 0.343 166 C C -1.527 173.271 174.990 -0.321 0.000 1.188 166 C CA -1.286 57.565 59.018 -0.278 0.000 1.992 166 C CB 1.248 28.804 27.740 -0.306 0.000 2.358 166 C HN 0.426 nan 8.230 nan 0.000 0.518 167 P HA 0.081 nan 4.420 nan 0.000 0.270 167 P C 0.102 177.082 177.300 -0.533 0.000 1.223 167 P CA 0.329 63.091 63.100 -0.564 0.000 0.785 167 P CB 0.714 31.804 31.700 -1.017 0.000 0.923 168 D N 0.831 121.002 120.400 -0.383 0.000 2.149 168 D HA -0.177 4.463 4.640 0.000 0.000 0.198 168 D C 1.685 177.898 176.300 -0.145 0.000 0.990 168 D CA 1.758 55.642 54.000 -0.192 0.000 0.839 168 D CB -0.532 40.229 40.800 -0.065 0.000 0.948 168 D HN 0.602 nan 8.370 nan 0.000 0.460 169 Y N -0.259 120.032 120.300 -0.015 0.000 2.578 169 Y HA 0.332 4.882 4.550 0.000 0.000 0.297 169 Y C 0.734 176.642 175.900 0.012 0.000 1.176 169 Y CA -0.156 57.949 58.100 0.009 0.000 1.315 169 Y CB -0.178 38.294 38.460 0.018 0.000 1.031 169 Y HN -0.170 nan 8.280 nan 0.000 0.524 170 L N 1.098 122.186 121.223 -0.224 0.000 2.435 170 L HA 0.472 4.812 4.340 0.000 0.000 0.259 170 L C -0.762 175.944 176.870 -0.274 0.000 1.563 170 L CA -0.089 54.650 54.840 -0.169 0.000 0.789 170 L CB 1.140 43.102 42.059 -0.162 0.000 0.989 170 L HN 0.201 nan 8.230 nan 0.000 0.522 171 T N 0.647 115.095 114.554 -0.177 0.000 2.816 171 T HA 0.825 5.175 4.350 0.000 0.000 0.299 171 T C -1.736 172.914 174.700 -0.083 0.000 1.230 171 T CA -0.102 61.910 62.100 -0.147 0.000 1.007 171 T CB 1.663 70.444 68.868 -0.146 0.000 1.289 171 T HN 0.544 nan 8.240 nan 0.000 0.508 172 E N 0.847 121.019 120.200 -0.048 0.000 2.423 172 E HA 0.534 4.885 4.350 0.000 0.000 0.280 172 E C -1.512 175.094 176.600 0.010 0.000 1.030 172 E CA -1.194 55.193 56.400 -0.021 0.000 0.812 172 E CB 0.935 30.623 29.700 -0.020 0.000 1.313 172 E HN 0.643 nan 8.360 nan 0.000 0.456 173 N N -0.221 118.480 118.700 0.002 0.000 2.487 173 N HA 0.117 4.857 4.740 0.000 0.000 0.292 173 N C 0.549 176.066 175.510 0.011 0.000 1.108 173 N CA -0.700 52.359 53.050 0.015 0.000 0.956 173 N CB 0.516 38.976 38.487 -0.046 0.000 1.176 173 N HN 0.754 nan 8.380 nan 0.000 0.484 174 Y N 0.604 120.913 120.300 0.016 0.000 2.241 174 Y HA -0.123 4.427 4.550 0.000 0.000 0.286 174 Y C 1.276 177.185 175.900 0.015 0.000 1.166 174 Y CA 1.002 59.111 58.100 0.014 0.000 1.203 174 Y CB -0.473 37.988 38.460 0.003 0.000 0.977 174 Y HN 0.516 nan 8.280 nan 0.000 0.529 175 I N 0.510 120.659 120.570 -0.703 0.000 2.163 175 I HA -0.259 3.911 4.170 0.000 0.000 0.240 175 I C 2.325 178.339 176.117 -0.172 0.000 1.081 175 I CA 1.915 62.926 61.300 -0.481 0.000 1.353 175 I CB -0.745 36.933 38.000 -0.537 0.000 1.054 175 I HN 0.277 nan 8.210 nan 0.000 0.407 176 T N -0.306 114.166 114.554 -0.137 0.000 2.788 176 T HA -0.183 4.167 4.350 0.000 0.000 0.268 176 T C 2.101 176.793 174.700 -0.013 0.000 1.044 176 T CA 1.738 63.804 62.100 -0.056 0.000 1.139 176 T CB -0.237 68.606 68.868 -0.042 0.000 0.867 176 T HN 0.313 nan 8.240 nan 0.000 0.454 177 S N 0.794 116.495 115.700 0.001 0.000 2.359 177 S HA -0.031 4.439 4.470 0.000 0.000 0.224 177 S C 2.002 176.634 174.600 0.054 0.000 1.035 177 S CA 0.978 59.202 58.200 0.040 0.000 1.018 177 S CB -0.463 62.779 63.200 0.071 0.000 0.876 177 S HN 0.439 nan 8.310 nan 0.000 0.448 178 L N 1.435 122.695 121.223 0.061 0.000 2.093 178 L HA -0.066 4.274 4.340 0.000 0.000 0.208 178 L C 2.534 179.438 176.870 0.057 0.000 1.085 178 L CA 0.957 55.843 54.840 0.078 0.000 0.755 178 L CB -0.646 41.478 42.059 0.108 0.000 0.904 178 L HN 0.317 nan 8.230 nan 0.000 0.435 179 N N 0.181 118.899 118.700 0.030 0.000 2.084 179 N HA -0.179 4.561 4.740 0.000 0.000 0.190 179 N C 1.439 176.964 175.510 0.025 0.000 1.030 179 N CA 1.550 54.614 53.050 0.024 0.000 0.849 179 N CB -0.342 38.147 38.487 0.003 0.000 1.012 179 N HN 0.291 nan 8.380 nan 0.000 0.423 180 D N 0.153 120.569 120.400 0.027 0.000 2.117 180 D HA -0.079 4.561 4.640 0.000 0.000 0.197 180 D C 1.780 178.101 176.300 0.035 0.000 0.987 180 D CA 1.086 55.106 54.000 0.033 0.000 0.829 180 D CB -0.662 40.165 40.800 0.045 0.000 0.961 180 D HN 0.233 nan 8.370 nan 0.000 0.460 181 T N 0.476 115.057 114.554 0.044 0.000 2.746 181 T HA -0.178 4.172 4.350 0.000 0.000 0.267 181 T C 1.826 176.537 174.700 0.018 0.000 1.039 181 T CA 1.477 63.605 62.100 0.046 0.000 1.142 181 T CB -0.155 68.751 68.868 0.064 0.000 0.866 181 T HN 0.295 nan 8.240 nan 0.000 0.444 182 E N 0.710 120.926 120.200 0.026 0.000 2.152 182 E HA -0.135 4.215 4.350 0.000 0.000 0.192 182 E C 2.204 178.766 176.600 -0.063 0.000 0.983 182 E CA 0.851 57.251 56.400 -0.001 0.000 0.818 182 E CB -0.004 29.747 29.700 0.085 0.000 0.758 182 E HN 0.582 nan 8.360 nan 0.000 0.467 183 E N 0.482 120.663 120.200 -0.032 0.000 2.038 183 E HA -0.215 4.135 4.350 0.000 0.000 0.195 183 E C 2.105 178.650 176.600 -0.092 0.000 1.000 183 E CA 1.464 57.833 56.400 -0.052 0.000 0.803 183 E CB -0.117 29.570 29.700 -0.022 0.000 0.750 183 E HN 0.360 nan 8.360 nan 0.000 0.448 184 I N 0.893 121.428 120.570 -0.059 0.000 2.226 184 I HA -0.298 3.872 4.170 0.000 0.000 0.245 184 I C 2.398 178.442 176.117 -0.123 0.000 1.100 184 I CA 0.952 62.213 61.300 -0.065 0.000 1.374 184 I CB -0.212 37.782 38.000 -0.009 0.000 1.057 184 I HN 0.235 nan 8.210 nan 0.000 0.413 185 I N 0.459 120.938 120.570 -0.153 0.000 2.163 185 I HA -0.320 3.850 4.170 0.000 0.000 0.243 185 I C 2.385 178.313 176.117 -0.316 0.000 1.085 185 I CA 1.584 62.733 61.300 -0.252 0.000 1.347 185 I CB -0.342 37.397 38.000 -0.434 0.000 1.044 185 I HN 0.210 nan 8.210 nan 0.000 0.408 186 L N 0.437 121.470 121.223 -0.316 0.000 2.201 186 L HA -0.180 4.160 4.340 0.000 0.000 0.212 186 L C 2.509 179.231 176.870 -0.245 0.000 1.105 186 L CA 1.136 55.823 54.840 -0.255 0.000 0.775 186 L CB -0.483 41.474 42.059 -0.171 0.000 0.913 186 L HN 0.238 nan 8.230 nan 0.000 0.440 187 K N -0.678 119.533 120.400 -0.315 0.000 2.305 187 K HA -0.107 4.214 4.320 0.000 0.000 0.199 187 K C 1.025 177.154 176.600 -0.784 0.000 1.047 187 K CA 1.025 56.993 56.287 -0.532 0.000 0.976 187 K CB 0.285 32.406 32.500 -0.632 0.000 0.765 187 K HN 0.232 nan 8.250 nan 0.000 0.474 188 Y N 0.039 120.174 120.300 -0.276 0.000 2.563 188 Y HA 0.136 4.686 4.550 0.000 0.000 0.250 188 Y C 0.390 176.217 175.900 -0.122 0.000 1.126 188 Y CA -0.429 57.526 58.100 -0.242 0.000 1.231 188 Y CB 0.684 38.847 38.460 -0.494 0.000 1.288 188 Y HN -0.064 nan 8.280 nan 0.000 0.537 189 K N 1.056 121.440 120.400 -0.025 0.000 3.025 189 K HA 0.037 4.357 4.320 0.000 0.000 0.260 189 K C -0.382 176.219 176.600 0.001 0.000 1.023 189 K CA 1.119 57.403 56.287 -0.006 0.000 1.194 189 K CB -0.424 32.032 32.500 -0.073 0.000 1.094 189 K HN 0.397 nan 8.250 nan 0.000 0.460 190 D N -1.095 119.312 120.400 0.010 0.000 1.675 190 D HA -0.148 4.492 4.640 0.000 0.000 0.756 190 D C 1.158 177.465 176.300 0.012 0.000 0.603 190 D CA -0.328 53.675 54.000 0.005 0.000 1.278 190 D CB -0.499 40.291 40.800 -0.017 0.000 1.227 190 D HN 0.153 nan 8.370 nan 0.000 0.412 191 K N 1.247 121.655 120.400 0.013 0.000 1.977 191 K HA -0.083 4.237 4.320 0.000 0.000 0.218 191 K C 0.967 177.607 176.600 0.067 0.000 1.051 191 K CA 1.783 58.087 56.287 0.028 0.000 0.953 191 K CB -0.008 32.513 32.500 0.034 0.000 0.727 191 K HN 0.108 nan 8.250 nan 0.000 0.445 192 S N -0.594 115.175 115.700 0.115 0.000 2.654 192 S HA 0.155 4.625 4.470 0.000 0.000 0.283 192 S C 0.362 174.992 174.600 0.051 0.000 1.180 192 S CA -0.881 57.370 58.200 0.084 0.000 1.021 192 S CB 1.345 64.607 63.200 0.105 0.000 1.018 192 S HN 0.354 nan 8.310 nan 0.000 0.532 193 N N 1.376 120.090 118.700 0.024 0.000 2.282 193 N HA 0.152 4.892 4.740 0.000 0.000 0.185 193 N C 1.161 176.659 175.510 -0.019 0.000 1.099 193 N CA 0.651 53.705 53.050 0.007 0.000 0.878 193 N CB 0.086 38.577 38.487 0.007 0.000 0.993 193 N HN 0.819 nan 8.380 nan 0.000 0.481 194 I N -2.961 117.589 120.570 -0.034 0.000 4.327 194 I HA 0.317 4.487 4.170 0.000 0.000 0.331 194 I C -0.523 175.520 176.117 -0.124 0.000 1.348 194 I CA -0.078 61.174 61.300 -0.080 0.000 1.152 194 I CB 0.708 38.659 38.000 -0.082 0.000 1.151 194 I HN -0.325 nan 8.210 nan 0.000 0.410 195 V N 3.285 123.154 119.914 -0.075 0.000 2.313 195 V HA 0.468 4.588 4.120 0.000 0.000 0.278 195 V C -0.356 175.749 176.094 0.018 0.000 1.017 195 V CA -0.298 61.950 62.300 -0.087 0.000 0.823 195 V CB 1.094 32.888 31.823 -0.049 0.000 1.010 195 V HN 0.259 nan 8.190 nan 0.000 0.443 196 K N 6.136 126.509 120.400 -0.045 0.000 2.444 196 K HA 0.644 4.964 4.320 0.000 0.000 0.252 196 K C -2.859 173.938 176.600 0.329 0.000 0.993 196 K CA -1.952 54.426 56.287 0.152 0.000 0.847 196 K CB 2.911 35.441 32.500 0.050 0.000 1.340 196 K HN 0.308 nan 8.250 nan 0.000 0.446 197 P HA 0.328 nan 4.420 nan 0.000 0.279 197 P C -1.032 176.443 177.300 0.292 0.000 1.252 197 P CA -0.363 62.992 63.100 0.425 0.000 0.811 197 P CB 1.180 33.066 31.700 0.310 0.000 1.035 198 I N 1.390 122.053 120.570 0.156 0.000 2.644 198 I HA 0.255 4.425 4.170 0.000 0.000 0.291 198 I C -0.556 175.536 176.117 -0.041 0.000 1.180 198 I CA -1.402 59.901 61.300 0.005 0.000 1.040 198 I CB 1.567 39.503 38.000 -0.106 0.000 1.255 198 I HN 0.075 nan 8.210 nan 0.000 0.422 199 I N 6.191 126.740 120.570 -0.034 0.000 2.668 199 I HA 0.067 4.237 4.170 0.000 0.000 0.285 199 I C 0.306 176.370 176.117 -0.089 0.000 1.168 199 I CA 0.754 62.042 61.300 -0.020 0.000 1.424 199 I CB 0.299 38.314 38.000 0.025 0.000 1.377 199 I HN 0.583 nan 8.210 nan 0.000 0.560 200 T N 7.801 122.297 114.554 -0.096 0.000 3.410 200 T HA 0.233 4.583 4.350 0.000 0.000 0.328 200 T C -2.390 172.300 174.700 -0.018 0.000 1.567 200 T CA -1.058 60.922 62.100 -0.200 0.000 1.626 200 T CB 0.772 69.365 68.868 -0.460 0.000 0.939 200 T HN 0.417 nan 8.240 nan 0.000 0.656 201 P HA 0.192 nan 4.420 nan 0.000 0.271 201 P C 0.847 178.398 177.300 0.419 0.000 1.216 201 P CA -0.391 62.860 63.100 0.252 0.000 0.771 201 P CB 1.483 33.360 31.700 0.296 0.000 0.864 202 R N 3.658 124.464 120.500 0.510 0.000 2.094 202 R HA -0.084 4.256 4.340 0.000 0.000 0.239 202 R C 0.572 177.439 176.300 0.945 0.000 1.137 202 R CA 1.693 58.225 56.100 0.719 0.000 0.943 202 R CB -0.141 30.520 30.300 0.600 0.000 0.850 202 R HN 0.741 nan 8.270 nan 0.000 0.433 203 F N -7.192 113.103 119.950 0.576 0.000 2.866 203 F HA 0.066 4.593 4.527 0.000 0.000 0.327 203 F C 0.541 176.631 175.800 0.483 0.000 1.139 203 F CA -1.212 57.185 58.000 0.662 0.000 0.920 203 F CB 0.400 39.801 39.000 0.670 0.000 1.288 203 F HN -0.326 nan 8.300 nan 0.000 0.449 204 V N 0.469 120.577 119.914 0.323 0.000 2.252 204 V HA -0.250 3.870 4.120 0.000 0.000 0.255 204 V C -0.935 175.045 176.094 -0.190 0.000 1.071 204 V CA 2.897 65.153 62.300 -0.073 0.000 1.050 204 V CB -1.742 29.875 31.823 -0.342 0.000 0.654 204 V HN 0.733 nan 8.190 nan 0.000 0.448 205 P HA -0.101 nan 4.420 nan 0.000 0.222 205 P C 1.217 178.502 177.300 -0.025 0.000 1.142 205 P CA 1.951 64.820 63.100 -0.385 0.000 0.788 205 P CB -0.123 31.146 31.700 -0.719 0.000 0.767 206 S N -4.330 111.416 115.700 0.077 0.000 2.749 206 S HA 0.212 4.682 4.470 0.000 0.000 0.246 206 S C 0.036 174.817 174.600 0.302 0.000 1.023 206 S CA -0.536 57.847 58.200 0.305 0.000 1.012 206 S CB -0.885 62.587 63.200 0.453 0.000 0.942 206 S HN -0.056 nan 8.310 nan 0.000 0.531 207 C N 3.168 122.605 119.300 0.228 0.000 2.364 207 C HA 0.818 5.278 4.460 0.000 0.000 0.324 207 C C 0.804 175.793 174.990 -0.003 0.000 1.234 207 C CA -0.925 58.182 59.018 0.149 0.000 1.417 207 C CB 0.751 28.592 27.740 0.169 0.000 2.101 207 C HN 0.691 nan 8.230 nan 0.000 0.466 208 S N 2.862 118.533 115.700 -0.047 0.000 2.600 208 S HA 0.123 4.594 4.470 0.000 0.000 0.265 208 S C 0.799 175.219 174.600 -0.299 0.000 1.325 208 S CA 0.001 58.072 58.200 -0.215 0.000 1.002 208 S CB 0.411 63.518 63.200 -0.156 0.000 0.921 208 S HN 0.726 nan 8.310 nan 0.000 0.554 209 N N 1.165 119.669 118.700 -0.327 0.000 2.166 209 N HA -0.063 4.677 4.740 0.000 0.000 0.186 209 N C 1.504 176.671 175.510 -0.571 0.000 1.019 209 N CA 1.550 54.327 53.050 -0.454 0.000 0.856 209 N CB -0.364 38.067 38.487 -0.095 0.000 0.993 209 N HN 0.697 nan 8.380 nan 0.000 0.426 210 E N 0.406 120.325 120.200 -0.468 0.000 2.051 210 E HA -0.129 4.221 4.350 0.000 0.000 0.192 210 E C 1.776 178.116 176.600 -0.434 0.000 0.991 210 E CA 0.489 56.543 56.400 -0.578 0.000 0.799 210 E CB -0.424 28.571 29.700 -1.174 0.000 0.748 210 E HN 0.223 nan 8.360 nan 0.000 0.449 211 L N 0.133 121.164 121.223 -0.319 0.000 1.994 211 L HA -0.136 4.204 4.340 0.000 0.000 0.208 211 L C 2.084 178.872 176.870 -0.137 0.000 1.071 211 L CA 1.877 56.666 54.840 -0.085 0.000 0.745 211 L CB -0.487 41.581 42.059 0.015 0.000 0.892 211 L HN 0.183 nan 8.230 nan 0.000 0.431 212 M N -0.774 118.646 119.600 -0.301 0.000 2.149 212 M HA -0.221 4.259 4.480 0.000 0.000 0.261 212 M C 1.959 178.061 176.300 -0.329 0.000 1.064 212 M CA 2.106 57.207 55.300 -0.332 0.000 1.102 212 M CB -0.629 31.620 32.600 -0.585 0.000 1.369 212 M HN 0.403 nan 8.290 nan 0.000 0.408 213 D N 0.034 120.126 120.400 -0.513 0.000 2.117 213 D HA -0.108 4.532 4.640 0.000 0.000 0.198 213 D C 1.993 178.294 176.300 0.002 0.000 0.982 213 D CA 1.745 55.669 54.000 -0.127 0.000 0.828 213 D CB -0.246 40.504 40.800 -0.083 0.000 0.967 213 D HN 0.280 nan 8.370 nan 0.000 0.464 214 G N 0.136 108.924 108.800 -0.019 0.000 2.422 214 G HA2 -0.163 3.798 3.960 0.000 0.000 0.218 214 G HA3 -0.163 3.798 3.960 0.000 0.000 0.218 214 G C 1.734 176.687 174.900 0.087 0.000 1.140 214 G CA 0.526 45.664 45.100 0.064 0.000 0.775 214 G HN 0.343 nan 8.290 nan 0.000 0.545 215 L N 0.596 121.862 121.223 0.070 0.000 2.109 215 L HA 0.071 4.411 4.340 0.000 0.000 0.207 215 L C 3.117 180.060 176.870 0.122 0.000 1.086 215 L CA 0.868 55.766 54.840 0.097 0.000 0.760 215 L CB -0.522 41.590 42.059 0.089 0.000 0.910 215 L HN 0.314 nan 8.230 nan 0.000 0.437 216 G N -0.105 108.774 108.800 0.131 0.000 2.422 216 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 216 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 216 G C 1.706 176.704 174.900 0.164 0.000 1.140 216 G CA 0.358 45.555 45.100 0.162 0.000 0.775 216 G HN 0.274 nan 8.290 nan 0.000 0.545 217 K N -0.303 120.184 120.400 0.145 0.000 2.097 217 K HA 0.149 4.469 4.320 0.000 0.000 0.205 217 K C 2.449 179.143 176.600 0.158 0.000 1.050 217 K CA 0.474 56.854 56.287 0.155 0.000 0.938 217 K CB -0.195 32.375 32.500 0.117 0.000 0.718 217 K HN 0.254 nan 8.250 nan 0.000 0.442 218 L N 0.355 121.670 121.223 0.153 0.000 2.056 218 L HA -0.178 4.162 4.340 0.000 0.000 0.207 218 L C 2.657 179.645 176.870 0.197 0.000 1.078 218 L CA 0.984 55.939 54.840 0.191 0.000 0.749 218 L CB -0.485 41.705 42.059 0.219 0.000 0.901 218 L HN 0.211 nan 8.230 nan 0.000 0.433 219 S N -0.634 115.168 115.700 0.170 0.000 2.365 219 S HA -0.298 4.172 4.470 0.000 0.000 0.225 219 S C 2.101 176.786 174.600 0.141 0.000 1.039 219 S CA 1.648 59.937 58.200 0.147 0.000 1.033 219 S CB -0.412 62.866 63.200 0.130 0.000 0.887 219 S HN 0.474 nan 8.310 nan 0.000 0.447 220 Y N 2.049 122.370 120.300 0.035 0.000 2.133 220 Y HA -0.003 4.547 4.550 0.000 0.000 0.287 220 Y C 2.391 178.265 175.900 -0.043 0.000 1.134 220 Y CA 2.268 60.370 58.100 0.003 0.000 1.133 220 Y CB -0.784 37.678 38.460 0.004 0.000 0.987 220 Y HN 0.272 nan 8.280 nan 0.000 0.502 221 K N -0.827 119.434 120.400 -0.233 0.000 2.020 221 K HA -0.251 4.070 4.320 0.000 0.000 0.212 221 K C 1.217 177.487 176.600 -0.551 0.000 1.050 221 K CA 2.234 58.227 56.287 -0.491 0.000 0.929 221 K CB -0.535 31.657 32.500 -0.513 0.000 0.714 221 K HN 0.430 nan 8.250 nan 0.000 0.443 222 Y N 0.086 120.331 120.300 -0.091 0.000 2.468 222 Y HA 0.259 4.809 4.550 0.000 0.000 0.268 222 Y C 0.101 175.959 175.900 -0.069 0.000 1.177 222 Y CA -0.097 57.962 58.100 -0.068 0.000 1.265 222 Y CB 0.273 38.720 38.460 -0.021 0.000 1.103 222 Y HN 0.079 nan 8.280 nan 0.000 0.522 223 R N 1.055 121.547 120.500 -0.013 0.000 3.251 223 R HA -0.193 4.147 4.340 0.000 0.000 0.249 223 R C -1.329 174.988 176.300 0.027 0.000 0.949 223 R CA 0.071 56.160 56.100 -0.018 0.000 0.645 223 R CB -1.652 28.620 30.300 -0.047 0.000 1.065 223 R HN 0.355 nan 8.270 nan 0.000 0.452 224 L N 1.429 122.688 121.223 0.060 0.000 2.343 224 L HA 0.589 4.929 4.340 0.000 0.000 0.275 224 L C -1.578 175.279 176.870 -0.021 0.000 1.056 224 L CA -2.247 52.617 54.840 0.040 0.000 0.804 224 L CB 1.246 43.355 42.059 0.085 0.000 1.203 224 L HN 0.072 nan 8.230 nan 0.000 0.440 225 P HA 0.164 nan 4.420 nan 0.000 0.274 225 P C -0.981 176.255 177.300 -0.106 0.000 1.246 225 P CA -0.258 62.745 63.100 -0.161 0.000 0.795 225 P CB 1.475 32.942 31.700 -0.388 0.000 1.006 226 V N 1.272 121.138 119.914 -0.080 0.000 2.864 226 V HA 0.476 4.596 4.120 0.000 0.000 0.314 226 V C 0.027 176.045 176.094 -0.128 0.000 1.073 226 V CA -0.465 61.786 62.300 -0.082 0.000 0.956 226 V CB 1.695 33.493 31.823 -0.042 0.000 1.023 226 V HN 0.730 nan 8.190 nan 0.000 0.435 227 Q N 2.138 121.850 119.800 -0.147 0.000 2.284 227 Q HA 0.839 5.179 4.340 0.000 0.000 0.269 227 Q C -1.124 174.860 176.000 -0.027 0.000 1.026 227 Q CA -0.469 55.254 55.803 -0.133 0.000 0.831 227 Q CB 2.422 31.072 28.738 -0.146 0.000 1.322 227 Q HN 0.604 nan 8.270 nan 0.000 0.419 228 S N 0.695 116.401 115.700 0.011 0.000 2.800 228 S HA 0.536 5.006 4.470 0.000 0.000 0.293 228 S C -1.766 172.782 174.600 -0.087 0.000 1.209 228 S CA -0.548 57.733 58.200 0.134 0.000 0.884 228 S CB 0.986 64.162 63.200 -0.040 0.000 1.244 228 S HN 0.778 nan 8.310 nan 0.000 0.540 229 H N 0.000 119.219 119.070 0.248 0.000 2.573 229 H HA 0.808 5.364 4.556 0.000 0.000 0.351 229 H C -1.002 174.436 175.328 0.184 0.000 1.163 229 H CA -0.514 55.647 56.048 0.188 0.000 1.205 229 H CB 1.627 31.573 29.762 0.308 0.000 1.605 229 H HN 0.357 nan 8.280 nan 0.000 0.525 230 L N 0.844 122.163 121.223 0.160 0.000 2.516 230 L HA 0.328 4.668 4.340 0.000 0.000 0.267 230 L C -0.538 176.301 176.870 -0.052 0.000 0.957 230 L CA -0.262 54.482 54.840 -0.160 0.000 0.860 230 L CB 1.649 43.679 42.059 -0.049 0.000 1.265 230 L HN 0.791 nan 8.230 nan 0.000 0.403 231 S N 2.511 118.136 115.700 -0.125 0.000 3.405 231 S HA -0.211 4.259 4.470 0.000 0.000 0.373 231 S C 1.083 175.862 174.600 0.298 0.000 0.939 231 S CA 1.423 59.784 58.200 0.267 0.000 1.295 231 S CB -1.001 62.342 63.200 0.238 0.000 0.919 231 S HN 0.919 nan 8.310 nan 0.000 0.535 232 E N 0.912 121.296 120.200 0.306 0.000 2.201 232 E HA 0.036 4.386 4.350 0.000 0.000 0.193 232 E C 0.649 177.380 176.600 0.219 0.000 0.957 232 E CA 0.062 56.559 56.400 0.162 0.000 0.858 232 E CB 0.322 29.991 29.700 -0.051 0.000 0.816 232 E HN 0.614 nan 8.360 nan 0.000 0.475 233 N N 0.329 119.175 118.700 0.244 0.000 2.258 233 N HA 0.110 4.850 4.740 0.000 0.000 0.299 233 N C 0.860 176.414 175.510 0.074 0.000 1.047 233 N CA -0.221 52.921 53.050 0.153 0.000 0.814 233 N CB 1.740 40.283 38.487 0.093 0.000 1.413 233 N HN 0.082 nan 8.380 nan 0.000 0.478 234 L N 1.603 122.764 121.223 -0.104 0.000 2.012 234 L HA -0.163 4.177 4.340 0.000 0.000 0.210 234 L C 1.383 178.230 176.870 -0.039 0.000 1.073 234 L CA 1.271 56.016 54.840 -0.159 0.000 0.748 234 L CB -0.280 41.645 42.059 -0.222 0.000 0.891 234 L HN 0.569 nan 8.230 nan 0.000 0.431 235 D N -0.435 119.960 120.400 -0.009 0.000 2.178 235 D HA -0.201 4.439 4.640 0.000 0.000 0.202 235 D C 2.062 178.377 176.300 0.026 0.000 0.974 235 D CA 0.969 54.975 54.000 0.009 0.000 0.841 235 D CB -0.003 40.809 40.800 0.019 0.000 0.953 235 D HN 0.398 nan 8.370 nan 0.000 0.478 236 E N 0.589 120.832 120.200 0.072 0.000 2.051 236 E HA -0.164 4.186 4.350 0.000 0.000 0.192 236 E C 2.207 178.817 176.600 0.018 0.000 0.991 236 E CA 0.761 57.220 56.400 0.099 0.000 0.799 236 E CB -0.164 29.691 29.700 0.258 0.000 0.748 236 E HN 0.249 nan 8.360 nan 0.000 0.449 237 I N 1.305 121.922 120.570 0.078 0.000 2.286 237 I HA -0.252 3.918 4.170 0.000 0.000 0.248 237 I C 2.680 178.768 176.117 -0.048 0.000 1.115 237 I CA 1.074 62.399 61.300 0.043 0.000 1.392 237 I CB -0.367 37.720 38.000 0.144 0.000 1.065 237 I HN 0.191 nan 8.210 nan 0.000 0.418 238 A N 0.312 123.115 122.820 -0.028 0.000 1.933 238 A HA -0.125 4.195 4.320 0.000 0.000 0.218 238 A C 2.432 179.982 177.584 -0.057 0.000 1.175 238 A CA 1.501 53.517 52.037 -0.035 0.000 0.628 238 A CB -0.820 18.166 19.000 -0.023 0.000 0.814 238 A HN 0.245 nan 8.150 nan 0.000 0.444 239 V N -0.378 119.494 119.914 -0.069 0.000 2.358 239 V HA -0.218 3.903 4.120 0.000 0.000 0.246 239 V C 2.582 178.601 176.094 -0.124 0.000 1.047 239 V CA 1.932 64.185 62.300 -0.079 0.000 1.035 239 V CB -0.696 31.083 31.823 -0.073 0.000 0.658 239 V HN 0.381 nan 8.190 nan 0.000 0.452 240 V N 1.386 121.165 119.914 -0.226 0.000 2.287 240 V HA -0.300 3.820 4.120 0.000 0.000 0.248 240 V C 2.532 178.542 176.094 -0.141 0.000 1.053 240 V CA 2.502 64.628 62.300 -0.291 0.000 1.027 240 V CB -0.942 30.450 31.823 -0.718 0.000 0.646 240 V HN 0.788 nan 8.190 nan 0.000 0.447 241 K N 0.700 121.027 120.400 -0.122 0.000 2.148 241 K HA -0.118 4.203 4.320 0.000 0.000 0.204 241 K C 2.165 178.733 176.600 -0.054 0.000 1.050 241 K CA 1.971 58.219 56.287 -0.064 0.000 0.942 241 K CB -0.816 31.660 32.500 -0.039 0.000 0.724 241 K HN 0.314 nan 8.250 nan 0.000 0.446 242 S N 0.065 115.727 115.700 -0.062 0.000 2.387 242 S HA 0.087 4.558 4.470 0.000 0.000 0.226 242 S C 1.724 176.271 174.600 -0.088 0.000 1.026 242 S CA 0.585 58.749 58.200 -0.060 0.000 0.972 242 S CB -0.225 62.947 63.200 -0.047 0.000 0.814 242 S HN 0.383 nan 8.310 nan 0.000 0.477 243 L N 0.000 121.155 121.223 -0.113 0.000 2.162 243 L HA 0.119 4.460 4.340 0.000 0.000 0.205 243 L C 0.633 177.241 176.870 -0.435 0.000 1.086 243 L CA 0.738 55.436 54.840 -0.237 0.000 0.778 243 L CB -0.233 41.691 42.059 -0.225 0.000 0.928 243 L HN 0.342 nan 8.230 nan 0.000 0.446 244 H N 0.411 119.391 119.070 -0.149 0.000 2.360 244 H HA 0.190 4.746 4.556 0.000 0.000 0.233 244 H C 0.404 175.655 175.328 -0.128 0.000 1.473 244 H CA -0.203 55.758 56.048 -0.146 0.000 1.352 244 H CB 0.684 30.340 29.762 -0.178 0.000 1.493 244 H HN 0.152 nan 8.280 nan 0.000 0.533 245 K N 0.648 121.010 120.400 -0.064 0.000 2.360 245 K HA -0.112 4.208 4.320 0.000 0.000 0.201 245 K C 1.244 177.816 176.600 -0.047 0.000 1.046 245 K CA 1.033 57.288 56.287 -0.053 0.000 0.940 245 K CB 0.322 32.785 32.500 -0.061 0.000 0.748 245 K HN 0.274 nan 8.250 nan 0.000 0.465 246 K N 0.669 121.040 120.400 -0.049 0.000 2.367 246 K HA 0.027 4.347 4.320 0.000 0.000 0.194 246 K C 0.410 176.957 176.600 -0.087 0.000 1.027 246 K CA -0.030 56.220 56.287 -0.061 0.000 1.075 246 K CB 0.659 33.120 32.500 -0.065 0.000 0.845 246 K HN 0.068 nan 8.250 nan 0.000 0.529 247 S N 0.236 115.879 115.700 -0.095 0.000 2.580 247 S HA 0.125 4.595 4.470 0.000 0.000 0.274 247 S C 0.442 174.952 174.600 -0.151 0.000 1.329 247 S CA -0.534 57.558 58.200 -0.179 0.000 1.036 247 S CB 1.084 64.157 63.200 -0.213 0.000 0.919 247 S HN 0.166 nan 8.310 nan 0.000 0.515 248 N N 0.434 118.998 118.700 -0.228 0.000 2.395 248 N HA 0.261 5.002 4.740 0.000 0.000 0.175 248 N C -0.416 175.163 175.510 0.116 0.000 1.029 248 N CA 0.435 53.454 53.050 -0.052 0.000 0.897 248 N CB 0.020 38.511 38.487 0.006 0.000 0.991 248 N HN 0.762 nan 8.380 nan 0.000 0.441 249 F N -5.022 114.908 119.950 -0.035 0.000 2.770 249 F HA 0.229 4.756 4.527 0.000 0.000 0.313 249 F C 0.297 176.098 175.800 0.002 0.000 1.154 249 F CA -1.511 56.489 58.000 -0.000 0.000 0.923 249 F CB 0.520 39.532 39.000 0.020 0.000 1.301 249 F HN -0.269 nan 8.300 nan 0.000 0.449 250 Y N 1.518 121.900 120.300 0.136 0.000 2.002 250 Y HA -0.185 4.365 4.550 0.000 0.000 0.268 250 Y C 2.359 178.183 175.900 -0.126 0.000 1.177 250 Y CA 2.137 60.230 58.100 -0.012 0.000 1.111 250 Y CB -0.550 37.974 38.460 0.107 0.000 0.952 250 Y HN 0.958 nan 8.280 nan 0.000 0.491 251 G N -0.639 108.336 108.800 0.293 0.000 2.507 251 G HA2 -0.387 3.574 3.960 0.000 0.000 0.221 251 G HA3 -0.387 3.574 3.960 0.000 0.000 0.221 251 G C 1.356 175.919 174.900 -0.561 0.000 1.119 251 G CA 1.177 46.151 45.100 -0.209 0.000 0.751 251 G HN 0.602 nan 8.290 nan 0.000 0.574 252 E N -0.145 119.676 120.200 -0.632 0.000 2.110 252 E HA -0.112 4.238 4.350 0.000 0.000 0.193 252 E C 2.625 178.916 176.600 -0.516 0.000 0.988 252 E CA 1.045 56.981 56.400 -0.772 0.000 0.804 252 E CB -0.064 28.908 29.700 -1.214 0.000 0.745 252 E HN 0.298 nan 8.360 nan 0.000 0.458 253 V N 0.444 120.069 119.914 -0.482 0.000 2.287 253 V HA -0.274 3.846 4.120 0.000 0.000 0.248 253 V C 1.960 177.893 176.094 -0.267 0.000 1.053 253 V CA 1.911 63.920 62.300 -0.485 0.000 1.027 253 V CB -0.764 30.649 31.823 -0.683 0.000 0.646 253 V HN 0.352 nan 8.190 nan 0.000 0.447 254 Y N 0.398 120.635 120.300 -0.105 0.000 2.200 254 Y HA -0.182 4.368 4.550 0.000 0.000 0.290 254 Y C 2.421 178.351 175.900 0.050 0.000 1.137 254 Y CA 1.546 59.689 58.100 0.071 0.000 1.163 254 Y CB -0.744 37.816 38.460 0.167 0.000 0.988 254 Y HN 0.316 nan 8.280 nan 0.000 0.518 255 D N 0.223 120.637 120.400 0.024 0.000 2.144 255 D HA -0.186 4.454 4.640 0.000 0.000 0.199 255 D C 2.132 178.399 176.300 -0.055 0.000 0.984 255 D CA 1.223 55.254 54.000 0.053 0.000 0.834 255 D CB -0.139 40.634 40.800 -0.045 0.000 0.955 255 D HN 0.234 nan 8.370 nan 0.000 0.465 256 K N -0.881 119.375 120.400 -0.240 0.000 2.152 256 K HA -0.154 4.166 4.320 0.000 0.000 0.206 256 K C 0.769 177.081 176.600 -0.481 0.000 1.048 256 K CA 0.996 57.013 56.287 -0.450 0.000 0.933 256 K CB -0.203 31.854 32.500 -0.740 0.000 0.721 256 K HN 0.168 nan 8.250 nan 0.000 0.447 257 F N -0.006 119.947 119.950 0.006 0.000 2.641 257 F HA 0.309 4.836 4.527 0.000 0.000 0.302 257 F C 1.175 177.012 175.800 0.061 0.000 1.098 257 F CA 0.182 58.200 58.000 0.030 0.000 1.318 257 F CB 0.816 39.843 39.000 0.045 0.000 1.035 257 F HN 0.233 nan 8.300 nan 0.000 0.551 258 G N 0.857 109.763 108.800 0.177 0.000 2.160 258 G HA2 -0.305 3.655 3.960 0.000 0.000 0.251 258 G HA3 -0.305 3.655 3.960 0.000 0.000 0.251 258 G C 0.521 175.539 174.900 0.197 0.000 1.008 258 G CA 0.237 45.429 45.100 0.154 0.000 0.724 258 G HN 0.425 nan 8.290 nan 0.000 0.514 259 L N -0.983 120.403 121.223 0.272 0.000 2.928 259 L HA 0.518 4.858 4.340 0.000 0.000 0.246 259 L C 0.440 177.496 176.870 0.309 0.000 1.239 259 L CA -0.251 54.743 54.840 0.258 0.000 1.035 259 L CB 0.236 42.484 42.059 0.314 0.000 1.360 259 L HN 0.168 nan 8.230 nan 0.000 0.529 260 F N 0.458 120.454 119.950 0.078 0.000 2.566 260 F HA 0.522 5.049 4.527 0.000 0.000 0.347 260 F C 0.878 176.695 175.800 0.030 0.000 1.515 260 F CA -0.321 57.710 58.000 0.052 0.000 1.103 260 F CB 0.834 39.903 39.000 0.115 0.000 1.385 260 F HN 0.043 nan 8.300 nan 0.000 0.560 261 G N 0.332 109.097 108.800 -0.058 0.000 2.192 261 G HA2 -0.302 3.658 3.960 0.000 0.000 0.193 261 G HA3 -0.302 3.658 3.960 0.000 0.000 0.193 261 G C 1.150 176.046 174.900 -0.007 0.000 0.999 261 G CA 0.203 45.255 45.100 -0.080 0.000 0.659 261 G HN 0.478 nan 8.290 nan 0.000 0.503 262 N N 0.359 119.083 118.700 0.040 0.000 2.223 262 N HA -0.003 4.737 4.740 0.000 0.000 0.185 262 N C 1.103 176.635 175.510 0.036 0.000 1.016 262 N CA 1.494 54.576 53.050 0.053 0.000 0.863 262 N CB 0.009 38.548 38.487 0.086 0.000 0.983 262 N HN 0.687 nan 8.380 nan 0.000 0.429 263 T N -1.729 112.833 114.554 0.014 0.000 2.901 263 T HA 0.372 4.722 4.350 0.000 0.000 0.293 263 T C -3.010 171.655 174.700 -0.058 0.000 1.084 263 T CA -2.236 59.851 62.100 -0.022 0.000 1.008 263 T CB 2.066 70.926 68.868 -0.013 0.000 1.170 263 T HN -0.289 nan 8.240 nan 0.000 0.509 264 P HA 0.180 nan 4.420 nan 0.000 0.259 264 P C -0.610 176.710 177.300 0.033 0.000 1.163 264 P CA 0.417 63.465 63.100 -0.087 0.000 0.760 264 P CB 0.078 31.531 31.700 -0.412 0.000 0.762 265 T N 4.419 118.993 114.554 0.032 0.000 2.861 265 T HA 0.524 4.874 4.350 0.000 0.000 0.287 265 T C -0.353 174.233 174.700 -0.190 0.000 1.003 265 T CA -0.539 61.511 62.100 -0.084 0.000 0.977 265 T CB 0.702 69.453 68.868 -0.196 0.000 0.996 265 T HN 0.105 nan 8.240 nan 0.000 0.448 266 L N 3.573 124.633 121.223 -0.272 0.000 2.296 266 L HA 0.626 4.966 4.340 0.000 0.000 0.286 266 L C -0.381 176.309 176.870 -0.300 0.000 1.023 266 L CA -0.738 53.877 54.840 -0.375 0.000 0.812 266 L CB 1.266 43.032 42.059 -0.489 0.000 1.223 266 L HN 0.338 nan 8.230 nan 0.000 0.421 267 M N 3.238 122.655 119.600 -0.305 0.000 2.093 267 M HA 0.442 4.922 4.480 0.000 0.000 0.297 267 M C -0.212 175.909 176.300 -0.298 0.000 0.938 267 M CA -0.509 54.635 55.300 -0.260 0.000 0.920 267 M CB 1.696 34.182 32.600 -0.191 0.000 1.517 267 M HN 0.632 nan 8.290 nan 0.000 0.427 268 A N 2.808 125.369 122.820 -0.432 0.000 2.340 268 A HA 0.625 4.945 4.320 0.000 0.000 0.268 268 A C 0.663 177.995 177.584 -0.421 0.000 1.100 268 A CA 0.342 51.972 52.037 -0.679 0.000 0.803 268 A CB 0.181 18.323 19.000 -1.431 0.000 1.043 268 A HN 1.022 nan 8.150 nan 0.000 0.488 269 H N -0.043 118.957 119.070 -0.116 0.000 4.783 269 H HA -0.229 4.327 4.556 0.000 0.000 0.059 269 H C 1.027 176.364 175.328 0.016 0.000 0.608 269 H CA 0.930 56.964 56.048 -0.024 0.000 0.928 269 H CB -2.147 27.610 29.762 -0.008 0.000 0.441 269 H HN 1.465 nan 8.280 nan 0.000 0.808 270 C N 1.427 120.811 119.300 0.140 0.000 3.899 270 C HA -0.173 4.287 4.460 0.000 0.000 0.297 270 C C 2.253 177.325 174.990 0.137 0.000 1.371 270 C CA 0.812 59.884 59.018 0.090 0.000 2.088 270 C CB -2.860 24.869 27.740 -0.018 0.000 1.346 270 C HN 0.462 nan 8.230 nan 0.000 0.658 271 I N -0.198 120.394 120.570 0.038 0.000 2.296 271 I HA -0.064 4.107 4.170 0.000 0.000 0.242 271 I C 1.971 177.932 176.117 -0.261 0.000 1.087 271 I CA 1.239 62.428 61.300 -0.185 0.000 1.393 271 I CB -0.316 37.399 38.000 -0.475 0.000 1.093 271 I HN 0.611 nan 8.210 nan 0.000 0.421 272 H N 0.651 119.792 119.070 0.119 0.000 2.507 272 H HA 0.316 4.872 4.556 0.000 0.000 0.294 272 H C 0.358 175.756 175.328 0.116 0.000 1.064 272 H CA -0.181 55.931 56.048 0.106 0.000 1.138 272 H CB -0.023 29.797 29.762 0.097 0.000 1.515 272 H HN 0.125 nan 8.280 nan 0.000 0.547 273 S N 2.052 117.867 115.700 0.191 0.000 2.552 273 S HA 0.044 4.514 4.470 0.000 0.000 0.289 273 S C 0.982 175.633 174.600 0.086 0.000 1.304 273 S CA -0.273 58.003 58.200 0.127 0.000 1.063 273 S CB 0.806 64.043 63.200 0.062 0.000 0.848 273 S HN 0.547 nan 8.310 nan 0.000 0.499 274 S N 2.361 118.068 115.700 0.013 0.000 2.634 274 S HA 0.281 4.751 4.470 0.000 0.000 0.261 274 S C 1.124 175.664 174.600 -0.100 0.000 1.271 274 S CA -0.635 57.546 58.200 -0.032 0.000 0.985 274 S CB 0.480 63.647 63.200 -0.055 0.000 0.968 274 S HN 0.614 nan 8.310 nan 0.000 0.568 275 K N 0.652 121.007 120.400 -0.075 0.000 2.103 275 K HA -0.115 4.205 4.320 0.000 0.000 0.207 275 K C 1.808 178.310 176.600 -0.165 0.000 1.048 275 K CA 1.764 58.007 56.287 -0.073 0.000 0.930 275 K CB -0.451 32.028 32.500 -0.036 0.000 0.716 275 K HN 0.625 nan 8.250 nan 0.000 0.444 276 E N 0.449 120.477 120.200 -0.286 0.000 2.106 276 E HA -0.176 4.174 4.350 0.000 0.000 0.192 276 E C 1.933 178.053 176.600 -0.800 0.000 0.984 276 E CA 1.107 57.241 56.400 -0.443 0.000 0.806 276 E CB -0.139 29.311 29.700 -0.416 0.000 0.750 276 E HN 0.592 nan 8.360 nan 0.000 0.458 277 E N 0.636 120.179 120.200 -1.096 0.000 2.051 277 E HA -0.141 4.209 4.350 0.000 0.000 0.192 277 E C 2.181 178.634 176.600 -0.246 0.000 0.991 277 E CA 0.857 56.763 56.400 -0.824 0.000 0.799 277 E CB -0.101 29.329 29.700 -0.449 0.000 0.748 277 E HN 0.173 nan 8.360 nan 0.000 0.449 278 I N 1.446 121.892 120.570 -0.207 0.000 2.208 278 I HA -0.293 3.877 4.170 0.000 0.000 0.245 278 I C 2.070 178.134 176.117 -0.089 0.000 1.097 278 I CA 0.884 62.096 61.300 -0.146 0.000 1.363 278 I CB -0.396 37.562 38.000 -0.071 0.000 1.051 278 I HN 0.169 nan 8.210 nan 0.000 0.413 279 N N 0.674 119.325 118.700 -0.081 0.000 2.244 279 N HA -0.140 4.600 4.740 0.000 0.000 0.183 279 N C 1.815 177.340 175.510 0.023 0.000 1.016 279 N CA 1.044 54.077 53.050 -0.027 0.000 0.866 279 N CB -0.313 38.159 38.487 -0.026 0.000 0.980 279 N HN 0.226 nan 8.380 nan 0.000 0.430 280 L N 1.310 122.569 121.223 0.061 0.000 2.093 280 L HA 0.062 4.402 4.340 0.000 0.000 0.208 280 L C 1.963 178.978 176.870 0.242 0.000 1.085 280 L CA 1.052 56.019 54.840 0.211 0.000 0.755 280 L CB -0.433 41.845 42.059 0.365 0.000 0.904 280 L HN 0.054 nan 8.230 nan 0.000 0.435 281 I N -0.493 120.189 120.570 0.187 0.000 2.163 281 I HA -0.314 3.857 4.170 0.000 0.000 0.243 281 I C 2.468 178.547 176.117 -0.062 0.000 1.085 281 I CA 1.469 62.775 61.300 0.009 0.000 1.347 281 I CB -0.337 37.610 38.000 -0.088 0.000 1.044 281 I HN 0.237 nan 8.210 nan 0.000 0.408 282 K N 1.351 121.729 120.400 -0.037 0.000 2.057 282 K HA -0.177 4.143 4.320 0.000 0.000 0.206 282 K C 2.181 178.776 176.600 -0.008 0.000 1.050 282 K CA 1.434 57.702 56.287 -0.032 0.000 0.935 282 K CB -0.287 32.201 32.500 -0.020 0.000 0.715 282 K HN 0.078 nan 8.250 nan 0.000 0.439 283 R N 0.138 120.650 120.500 0.021 0.000 2.070 283 R HA -0.053 4.287 4.340 0.000 0.000 0.233 283 R C 0.829 177.147 176.300 0.030 0.000 1.137 283 R CA 1.917 58.038 56.100 0.035 0.000 0.945 283 R CB -0.259 30.079 30.300 0.063 0.000 0.845 283 R HN 0.188 nan 8.270 nan 0.000 0.430 284 N N 1.131 119.856 118.700 0.041 0.000 2.434 284 N HA -0.057 4.683 4.740 0.000 0.000 0.196 284 N C -0.413 175.062 175.510 -0.058 0.000 1.183 284 N CA 0.340 53.400 53.050 0.016 0.000 0.849 284 N CB -0.169 38.364 38.487 0.077 0.000 0.992 284 N HN 0.279 nan 8.380 nan 0.000 0.460 285 N N -0.394 118.271 118.700 -0.059 0.000 2.714 285 N HA -0.184 4.556 4.740 0.000 0.000 0.252 285 N C -1.078 174.356 175.510 -0.127 0.000 1.014 285 N CA 0.210 53.216 53.050 -0.072 0.000 0.735 285 N CB -1.054 37.408 38.487 -0.042 0.000 0.924 285 N HN -0.068 nan 8.380 nan 0.000 0.540 286 V N 0.269 120.052 119.914 -0.217 0.000 2.834 286 V HA 0.329 4.449 4.120 0.000 0.000 0.301 286 V C 1.021 176.972 176.094 -0.238 0.000 1.066 286 V CA -0.060 62.042 62.300 -0.331 0.000 1.052 286 V CB 1.735 33.160 31.823 -0.664 0.000 1.021 286 V HN 0.325 nan 8.190 nan 0.000 0.480 287 T N 5.185 119.600 114.554 -0.232 0.000 2.771 287 T HA 0.543 4.893 4.350 0.000 0.000 0.281 287 T C -0.169 174.385 174.700 -0.244 0.000 0.982 287 T CA -0.120 61.861 62.100 -0.199 0.000 0.978 287 T CB 0.582 69.340 68.868 -0.183 0.000 0.930 287 T HN 0.347 nan 8.240 nan 0.000 0.447 288 I N 3.395 123.845 120.570 -0.199 0.000 2.371 288 I HA 0.262 4.432 4.170 0.000 0.000 0.290 288 I C -0.133 175.891 176.117 -0.155 0.000 1.028 288 I CA -0.731 60.457 61.300 -0.187 0.000 1.345 288 I CB 1.273 39.173 38.000 -0.167 0.000 1.407 288 I HN 0.256 nan 8.210 nan 0.000 0.501 289 V N 6.121 125.916 119.914 -0.198 0.000 2.304 289 V HA 0.100 4.221 4.120 0.000 0.000 0.269 289 V C 0.043 176.070 176.094 -0.112 0.000 1.036 289 V CA -0.646 61.543 62.300 -0.185 0.000 0.840 289 V CB 0.464 32.118 31.823 -0.282 0.000 1.036 289 V HN 0.546 nan 8.190 nan 0.000 0.466 290 H N 4.657 123.656 119.070 -0.118 0.000 2.819 290 H HA 0.276 4.833 4.556 0.000 0.000 0.303 290 H C -0.284 175.006 175.328 -0.065 0.000 1.058 290 H CA -0.798 55.214 56.048 -0.061 0.000 1.471 290 H CB 0.650 30.409 29.762 -0.004 0.000 1.480 290 H HN 0.664 nan 8.280 nan 0.000 0.517 291 C N 10.107 129.308 119.300 -0.165 0.000 3.075 291 C HA 0.177 4.637 4.460 0.000 0.000 0.262 291 C C -1.062 173.798 174.990 -0.215 0.000 1.371 291 C CA -1.028 57.881 59.018 -0.181 0.000 1.594 291 C CB 0.321 28.031 27.740 -0.050 0.000 1.849 291 C HN 0.770 nan 8.230 nan 0.000 0.475 292 P HA -0.228 nan 4.420 nan 0.000 0.216 292 P C 1.656 178.914 177.300 -0.070 0.000 1.154 292 P CA 2.639 65.567 63.100 -0.285 0.000 0.865 292 P CB -0.111 31.468 31.700 -0.201 0.000 0.789 293 T N -2.579 111.904 114.554 -0.118 0.000 2.746 293 T HA -0.150 4.200 4.350 0.000 0.000 0.267 293 T C 2.247 176.923 174.700 -0.039 0.000 1.039 293 T CA 1.905 63.895 62.100 -0.184 0.000 1.142 293 T CB -1.373 67.263 68.868 -0.386 0.000 0.866 293 T HN 0.159 nan 8.240 nan 0.000 0.444 294 S N 1.974 117.634 115.700 -0.065 0.000 2.368 294 S HA -0.162 4.308 4.470 0.000 0.000 0.225 294 S C 2.093 176.615 174.600 -0.130 0.000 1.030 294 S CA 1.315 59.466 58.200 -0.082 0.000 0.999 294 S CB -0.835 62.363 63.200 -0.003 0.000 0.844 294 S HN 0.555 nan 8.310 nan 0.000 0.459 295 N N 0.669 119.288 118.700 -0.136 0.000 2.223 295 N HA -0.023 4.717 4.740 0.000 0.000 0.185 295 N C 1.293 176.684 175.510 -0.198 0.000 1.016 295 N CA 1.247 54.169 53.050 -0.212 0.000 0.863 295 N CB -0.641 37.696 38.487 -0.250 0.000 0.983 295 N HN 0.454 nan 8.380 nan 0.000 0.429 296 F N 1.559 121.477 119.950 -0.054 0.000 2.118 296 F HA 0.048 4.575 4.527 0.000 0.000 0.293 296 F C 2.091 177.846 175.800 -0.074 0.000 1.102 296 F CA 0.671 58.654 58.000 -0.030 0.000 1.247 296 F CB -0.620 38.390 39.000 0.016 0.000 1.017 296 F HN -0.001 nan 8.300 nan 0.000 0.475 297 N N 0.462 119.215 118.700 0.088 0.000 2.205 297 N HA -0.141 4.599 4.740 0.000 0.000 0.186 297 N C 1.545 176.985 175.510 -0.116 0.000 1.015 297 N CA 1.220 54.248 53.050 -0.037 0.000 0.862 297 N CB -0.427 38.013 38.487 -0.079 0.000 0.986 297 N HN 0.284 nan 8.380 nan 0.000 0.429 298 L N -0.490 120.624 121.223 -0.181 0.000 2.700 298 L HA 0.284 4.624 4.340 0.000 0.000 0.234 298 L C 0.773 177.573 176.870 -0.115 0.000 1.156 298 L CA -0.249 54.452 54.840 -0.232 0.000 0.946 298 L CB -0.161 41.649 42.059 -0.416 0.000 1.216 298 L HN 0.050 nan 8.230 nan 0.000 0.493 299 G N 0.576 109.345 108.800 -0.051 0.000 2.366 299 G HA2 -0.297 3.663 3.960 0.000 0.000 0.299 299 G HA3 -0.297 3.663 3.960 0.000 0.000 0.299 299 G C 0.817 175.709 174.900 -0.014 0.000 1.020 299 G CA 0.688 45.785 45.100 -0.005 0.000 1.026 299 G HN 0.407 nan 8.290 nan 0.000 0.512 300 S N -0.776 114.893 115.700 -0.053 0.000 2.406 300 S HA 0.478 4.948 4.470 0.000 0.000 0.224 300 S C 1.524 176.171 174.600 0.078 0.000 1.030 300 S CA 1.409 59.604 58.200 -0.009 0.000 0.958 300 S CB 0.259 63.389 63.200 -0.115 0.000 0.811 300 S HN 2.182 nan 8.310 nan 0.000 0.489 301 G N 0.425 109.202 108.800 -0.040 0.000 2.357 301 G HA2 0.239 4.199 3.960 0.000 0.000 0.289 301 G HA3 0.239 4.199 3.960 0.000 0.000 0.289 301 G C -1.787 173.000 174.900 -0.190 0.000 1.302 301 G CA -1.031 44.034 45.100 -0.059 0.000 0.936 301 G HN 0.106 nan 8.290 nan 0.000 0.513 302 M N 1.105 120.602 119.600 -0.172 0.000 2.197 302 M HA 0.470 4.950 4.480 0.000 0.000 0.301 302 M C 0.189 176.402 176.300 -0.145 0.000 0.987 302 M CA -0.481 54.708 55.300 -0.185 0.000 0.921 302 M CB 2.199 34.724 32.600 -0.126 0.000 1.569 302 M HN 0.631 nan 8.290 nan 0.000 0.431 303 M N 6.022 125.562 119.600 -0.100 0.000 2.228 303 M HA 0.275 4.755 4.480 0.000 0.000 0.351 303 M C -1.997 174.150 176.300 -0.256 0.000 1.233 303 M CA -1.220 53.992 55.300 -0.145 0.000 1.129 303 M CB 0.941 33.494 32.600 -0.078 0.000 1.604 303 M HN 0.279 nan 8.290 nan 0.000 0.457 304 P HA 0.049 nan 4.420 nan 0.000 0.232 304 P C 0.481 177.384 177.300 -0.662 0.000 1.814 304 P CA -0.051 62.778 63.100 -0.451 0.000 1.085 304 P CB 0.400 31.838 31.700 -0.437 0.000 1.901 305 V N 3.565 123.225 119.914 -0.424 0.000 2.343 305 V HA -0.256 3.864 4.120 0.000 0.000 0.247 305 V C 2.638 178.623 176.094 -0.182 0.000 1.051 305 V CA 2.118 64.229 62.300 -0.315 0.000 1.036 305 V CB -0.679 30.998 31.823 -0.245 0.000 0.654 305 V HN 0.267 nan 8.190 nan 0.000 0.451 306 R N 0.795 121.215 120.500 -0.134 0.000 2.096 306 R HA -0.163 4.177 4.340 0.000 0.000 0.235 306 R C 2.320 178.576 176.300 -0.074 0.000 1.127 306 R CA 2.274 58.335 56.100 -0.066 0.000 0.968 306 R CB -0.769 29.518 30.300 -0.021 0.000 0.861 306 R HN 0.585 nan 8.270 nan 0.000 0.440 307 K N -1.042 119.264 120.400 -0.157 0.000 2.063 307 K HA -0.190 4.130 4.320 0.000 0.000 0.208 307 K C 1.562 178.176 176.600 0.024 0.000 1.048 307 K CA 1.611 57.831 56.287 -0.113 0.000 0.928 307 K CB -0.206 32.166 32.500 -0.213 0.000 0.713 307 K HN 0.188 nan 8.250 nan 0.000 0.442 308 Y N 0.778 121.052 120.300 -0.042 0.000 2.263 308 Y HA -0.074 4.476 4.550 0.000 0.000 0.292 308 Y C 2.020 177.900 175.900 -0.034 0.000 1.130 308 Y CA 0.571 58.644 58.100 -0.044 0.000 1.179 308 Y CB -0.563 37.859 38.460 -0.064 0.000 0.998 308 Y HN 0.002 nan 8.280 nan 0.000 0.532 309 L N -0.156 121.137 121.223 0.116 0.000 2.141 309 L HA -0.199 4.141 4.340 0.000 0.000 0.209 309 L C 1.856 178.747 176.870 0.035 0.000 1.094 309 L CA 0.921 55.797 54.840 0.059 0.000 0.763 309 L CB -0.429 41.645 42.059 0.026 0.000 0.908 309 L HN 0.174 nan 8.230 nan 0.000 0.437 310 N N 0.129 118.847 118.700 0.030 0.000 2.309 310 N HA -0.084 4.656 4.740 0.000 0.000 0.182 310 N C 1.642 177.168 175.510 0.026 0.000 1.018 310 N CA 1.032 54.092 53.050 0.017 0.000 0.876 310 N CB -0.053 38.440 38.487 0.010 0.000 0.972 310 N HN 0.337 nan 8.380 nan 0.000 0.434 311 L N -0.638 120.613 121.223 0.047 0.000 2.591 311 L HA 0.188 4.528 4.340 0.000 0.000 0.228 311 L C 1.024 177.910 176.870 0.027 0.000 1.133 311 L CA 0.076 54.940 54.840 0.040 0.000 0.880 311 L CB -0.255 41.838 42.059 0.057 0.000 1.033 311 L HN 0.152 nan 8.230 nan 0.000 0.450 312 G N 1.053 109.870 108.800 0.027 0.000 2.160 312 G HA2 -0.288 3.672 3.960 0.000 0.000 0.251 312 G HA3 -0.288 3.672 3.960 0.000 0.000 0.251 312 G C 0.236 175.146 174.900 0.017 0.000 1.008 312 G CA -0.132 44.980 45.100 0.020 0.000 0.724 312 G HN 0.307 nan 8.290 nan 0.000 0.514 313 I N 0.614 121.195 120.570 0.018 0.000 2.575 313 I HA 0.113 4.284 4.170 0.000 0.000 0.285 313 I C 0.764 176.880 176.117 -0.001 0.000 1.085 313 I CA -0.471 60.820 61.300 -0.014 0.000 1.403 313 I CB 0.537 38.505 38.000 -0.054 0.000 1.409 313 I HN 0.169 nan 8.210 nan 0.000 0.557 314 N N 4.778 123.463 118.700 -0.024 0.000 2.468 314 N HA 0.243 4.984 4.740 0.000 0.000 0.265 314 N C -1.178 174.318 175.510 -0.023 0.000 1.199 314 N CA -0.157 52.889 53.050 -0.007 0.000 0.928 314 N CB 0.819 39.292 38.487 -0.024 0.000 1.059 314 N HN 0.195 nan 8.380 nan 0.000 0.467 315 V N 2.805 122.729 119.914 0.016 0.000 2.577 315 V HA 0.497 4.617 4.120 0.000 0.000 0.303 315 V C 0.078 176.181 176.094 0.015 0.000 1.042 315 V CA -0.757 61.551 62.300 0.014 0.000 0.872 315 V CB 1.464 33.319 31.823 0.054 0.000 0.998 315 V HN 0.460 nan 8.190 nan 0.000 0.423 316 V N 3.152 123.054 119.914 -0.020 0.000 3.164 316 V HA 0.766 4.887 4.120 0.000 0.000 0.313 316 V C -0.883 175.203 176.094 -0.013 0.000 1.188 316 V CA -1.012 61.266 62.300 -0.038 0.000 1.058 316 V CB 2.283 34.046 31.823 -0.100 0.000 1.110 316 V HN 0.610 nan 8.190 nan 0.000 0.453 317 L N 0.468 121.666 121.223 -0.042 0.000 2.333 317 L HA 0.955 5.296 4.340 0.000 0.000 0.269 317 L C 0.319 177.142 176.870 -0.079 0.000 1.010 317 L CA -0.217 54.594 54.840 -0.048 0.000 0.818 317 L CB 2.100 44.125 42.059 -0.057 0.000 1.306 317 L HN 1.062 nan 8.230 nan 0.000 0.430 318 G N -0.893 107.855 108.800 -0.087 0.000 2.659 318 G HA2 0.418 4.378 3.960 0.000 0.000 0.296 318 G HA3 0.418 4.378 3.960 0.000 0.000 0.296 318 G C 0.212 175.072 174.900 -0.067 0.000 1.369 318 G CA 0.095 45.160 45.100 -0.059 0.000 0.937 318 G HN 0.629 nan 8.290 nan 0.000 0.485 319 S N 0.161 115.827 115.700 -0.055 0.000 2.446 319 S HA 0.012 4.482 4.470 0.000 0.000 0.225 319 S C 1.044 175.637 174.600 -0.013 0.000 1.016 319 S CA 1.169 59.328 58.200 -0.069 0.000 0.943 319 S CB -0.108 63.049 63.200 -0.072 0.000 0.786 319 S HN 0.896 nan 8.310 nan 0.000 0.508 320 D N 1.619 122.058 120.400 0.065 0.000 2.701 320 D HA -0.186 4.454 4.640 0.000 0.000 0.235 320 D C 0.080 176.472 176.300 0.154 0.000 1.155 320 D CA 0.792 54.911 54.000 0.199 0.000 0.649 320 D CB -2.217 38.761 40.800 0.297 0.000 1.050 320 D HN 0.837 nan 8.370 nan 0.000 0.425 321 I N -3.827 116.804 120.570 0.101 0.000 2.948 321 I HA 0.095 4.265 4.170 0.000 0.000 0.303 321 I C 1.650 177.872 176.117 0.175 0.000 1.224 321 I CA 0.541 61.905 61.300 0.107 0.000 1.442 321 I CB 0.668 38.733 38.000 0.108 0.000 1.328 321 I HN 0.208 nan 8.210 nan 0.000 0.578 322 S N 3.017 118.804 115.700 0.144 0.000 1.231 322 S HA -0.235 4.235 4.470 0.000 0.000 0.252 322 S C 1.408 176.133 174.600 0.208 0.000 0.572 322 S CA 1.246 59.576 58.200 0.218 0.000 0.992 322 S CB -1.842 61.559 63.200 0.335 0.000 0.917 322 S HN 1.349 nan 8.310 nan 0.000 0.491 323 A N 1.948 124.836 122.820 0.114 0.000 1.858 323 A HA 0.451 4.771 4.320 0.000 0.000 0.216 323 A C 1.549 179.070 177.584 -0.104 0.000 1.190 323 A CA 1.835 53.713 52.037 -0.264 0.000 0.617 323 A CB -1.294 17.469 19.000 -0.396 0.000 0.827 323 A HN 1.623 nan 8.150 nan 0.000 0.443 324 G N -1.064 107.723 108.800 -0.021 0.000 2.390 324 G HA2 0.406 4.366 3.960 0.000 0.000 0.270 324 G HA3 0.406 4.366 3.960 0.000 0.000 0.270 324 G C 0.489 175.378 174.900 -0.017 0.000 1.211 324 G CA 0.369 45.448 45.100 -0.034 0.000 0.842 324 G HN 0.638 nan 8.290 nan 0.000 0.519 325 H N 0.173 119.185 119.070 -0.096 0.000 2.539 325 H HA 0.135 4.691 4.556 0.000 0.000 0.267 325 H C 0.165 175.463 175.328 -0.050 0.000 0.982 325 H CA 0.638 56.645 56.048 -0.069 0.000 1.146 325 H CB 0.293 30.009 29.762 -0.077 0.000 1.382 325 H HN 0.380 nan 8.280 nan 0.000 0.577 326 T N -0.511 113.778 114.554 -0.443 0.000 2.956 326 T HA 0.285 4.635 4.350 0.000 0.000 0.312 326 T C 0.315 174.922 174.700 -0.155 0.000 1.151 326 T CA -0.467 61.465 62.100 -0.280 0.000 1.024 326 T CB 1.072 69.722 68.868 -0.364 0.000 1.140 326 T HN 0.272 nan 8.240 nan 0.000 0.473 327 C N 2.531 121.801 119.300 -0.051 0.000 2.562 327 C HA 0.286 4.746 4.460 0.000 0.000 0.266 327 C C 1.597 176.561 174.990 -0.043 0.000 1.382 327 C CA -0.004 59.004 59.018 -0.016 0.000 1.742 327 C CB -1.123 26.651 27.740 0.056 0.000 1.812 327 C HN 0.849 nan 8.230 nan 0.000 0.559 328 S N 0.823 116.497 115.700 -0.043 0.000 2.430 328 S HA 0.189 4.660 4.470 0.000 0.000 0.282 328 S C 0.642 175.181 174.600 -0.102 0.000 1.186 328 S CA -0.381 57.809 58.200 -0.016 0.000 1.060 328 S CB 0.173 63.405 63.200 0.054 0.000 0.966 328 S HN 0.405 nan 8.310 nan 0.000 0.501 329 L N 6.044 127.126 121.223 -0.234 0.000 2.465 329 L HA 0.230 4.570 4.340 0.000 0.000 0.224 329 L C 1.142 177.812 176.870 -0.334 0.000 1.145 329 L CA 1.397 56.050 54.840 -0.311 0.000 0.834 329 L CB -0.525 41.293 42.059 -0.402 0.000 0.944 329 L HN 0.763 nan 8.230 nan 0.000 0.451 330 F N -0.778 119.123 119.950 -0.081 0.000 2.206 330 F HA -0.113 4.414 4.527 0.000 0.000 0.298 330 F C 2.287 178.003 175.800 -0.139 0.000 1.090 330 F CA 0.899 58.822 58.000 -0.127 0.000 1.323 330 F CB -0.513 38.327 39.000 -0.266 0.000 1.028 330 F HN -0.066 nan 8.300 nan 0.000 0.492 331 K N 0.293 120.729 120.400 0.060 0.000 2.097 331 K HA -0.043 4.277 4.320 0.000 0.000 0.205 331 K C 2.237 178.937 176.600 0.167 0.000 1.050 331 K CA 0.939 57.281 56.287 0.093 0.000 0.938 331 K CB -0.860 31.691 32.500 0.086 0.000 0.718 331 K HN 0.167 nan 8.250 nan 0.000 0.442 332 V N 1.870 121.807 119.914 0.038 0.000 2.407 332 V HA -0.218 3.902 4.120 0.000 0.000 0.248 332 V C 2.361 178.493 176.094 0.065 0.000 1.055 332 V CA 1.368 63.682 62.300 0.024 0.000 1.049 332 V CB -0.409 31.361 31.823 -0.088 0.000 0.662 332 V HN 0.189 nan 8.190 nan 0.000 0.455 333 I N 0.431 121.013 120.570 0.020 0.000 2.127 333 I HA -0.281 3.889 4.170 0.000 0.000 0.241 333 I C 2.720 178.864 176.117 0.044 0.000 1.075 333 I CA 1.624 62.949 61.300 0.041 0.000 1.334 333 I CB -0.612 37.420 38.000 0.052 0.000 1.040 333 I HN 0.302 nan 8.210 nan 0.000 0.405 334 A N 0.172 122.967 122.820 -0.041 0.000 1.892 334 A HA -0.283 4.037 4.320 0.000 0.000 0.218 334 A C 2.189 179.803 177.584 0.049 0.000 1.188 334 A CA 1.794 53.758 52.037 -0.122 0.000 0.631 334 A CB -1.243 17.607 19.000 -0.251 0.000 0.822 334 A HN 0.435 nan 8.150 nan 0.000 0.447 335 Y N -0.218 120.122 120.300 0.067 0.000 2.224 335 Y HA -0.113 4.437 4.550 0.000 0.000 0.289 335 Y C 2.894 178.912 175.900 0.197 0.000 1.146 335 Y CA 1.123 59.314 58.100 0.151 0.000 1.182 335 Y CB -0.339 38.223 38.460 0.169 0.000 0.983 335 Y HN 0.355 nan 8.280 nan 0.000 0.524 336 A N 0.029 123.014 122.820 0.275 0.000 1.898 336 A HA -0.156 4.164 4.320 0.000 0.000 0.216 336 A C 2.206 179.954 177.584 0.273 0.000 1.181 336 A CA 1.665 53.866 52.037 0.273 0.000 0.620 336 A CB -0.951 18.186 19.000 0.228 0.000 0.819 336 A HN 0.476 nan 8.150 nan 0.000 0.442 337 I N -0.593 120.101 120.570 0.207 0.000 2.179 337 I HA -0.323 3.848 4.170 0.000 0.000 0.242 337 I C 2.813 179.018 176.117 0.147 0.000 1.088 337 I CA 1.643 63.050 61.300 0.179 0.000 1.357 337 I CB -0.507 37.595 38.000 0.171 0.000 1.051 337 I HN 0.431 nan 8.210 nan 0.000 0.409 338 Q N 0.383 120.266 119.800 0.139 0.000 2.096 338 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 338 Q C 2.112 178.234 176.000 0.203 0.000 0.982 338 Q CA 1.736 57.598 55.803 0.099 0.000 0.850 338 Q CB -0.392 28.354 28.738 0.014 0.000 0.901 338 Q HN 0.507 nan 8.270 nan 0.000 0.422 339 N N 0.349 119.247 118.700 0.330 0.000 2.120 339 N HA -0.172 4.568 4.740 0.000 0.000 0.188 339 N C 1.796 177.447 175.510 0.234 0.000 1.024 339 N CA 1.742 55.005 53.050 0.355 0.000 0.852 339 N CB 0.027 38.711 38.487 0.329 0.000 1.003 339 N HN 0.264 nan 8.380 nan 0.000 0.424 340 S N 0.144 115.976 115.700 0.221 0.000 2.423 340 S HA -0.028 4.442 4.470 0.000 0.000 0.231 340 S C 1.807 176.571 174.600 0.273 0.000 1.014 340 S CA 0.629 58.953 58.200 0.207 0.000 0.965 340 S CB -0.172 63.151 63.200 0.205 0.000 0.785 340 S HN 0.297 nan 8.310 nan 0.000 0.495 341 K N 0.419 120.942 120.400 0.206 0.000 2.148 341 K HA 0.101 4.421 4.320 0.000 0.000 0.204 341 K C 1.828 178.623 176.600 0.325 0.000 1.050 341 K CA 1.049 57.452 56.287 0.193 0.000 0.942 341 K CB -0.220 32.209 32.500 -0.117 0.000 0.724 341 K HN 0.346 nan 8.250 nan 0.000 0.446 342 I N 1.573 122.281 120.570 0.230 0.000 2.353 342 I HA -0.196 3.974 4.170 0.000 0.000 0.248 342 I C 1.880 178.106 176.117 0.181 0.000 1.119 342 I CA 1.296 62.712 61.300 0.195 0.000 1.417 342 I CB -0.629 37.477 38.000 0.176 0.000 1.078 342 I HN 0.072 nan 8.210 nan 0.000 0.421 343 K N -0.392 120.120 120.400 0.186 0.000 2.097 343 K HA -0.220 4.100 4.320 0.000 0.000 0.205 343 K C 1.905 178.617 176.600 0.187 0.000 1.050 343 K CA 1.002 57.370 56.287 0.134 0.000 0.938 343 K CB -0.770 31.782 32.500 0.088 0.000 0.718 343 K HN 0.431 nan 8.250 nan 0.000 0.442 344 W N 2.981 124.336 121.300 0.093 0.000 2.355 344 W HA -0.185 4.475 4.660 0.000 0.000 0.309 344 W C 2.194 178.767 176.519 0.090 0.000 1.206 344 W CA 1.630 59.046 57.345 0.118 0.000 1.284 344 W CB -0.248 29.378 29.460 0.276 0.000 1.145 344 W HN 0.110 nan 8.180 nan 0.000 0.502 345 Q N 0.890 120.713 119.800 0.038 0.000 2.084 345 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 345 Q C 1.847 177.745 176.000 -0.171 0.000 0.978 345 Q CA 2.294 57.965 55.803 -0.220 0.000 0.844 345 Q CB -0.518 28.212 28.738 -0.012 0.000 0.898 345 Q HN 0.533 nan 8.270 nan 0.000 0.426 346 E N 0.206 120.373 120.200 -0.055 0.000 2.347 346 E HA -0.074 4.276 4.350 0.000 0.000 0.196 346 E C 1.510 178.069 176.600 -0.068 0.000 1.008 346 E CA 0.924 57.296 56.400 -0.047 0.000 0.852 346 E CB 0.054 29.752 29.700 -0.003 0.000 0.783 346 E HN 0.336 nan 8.360 nan 0.000 0.505 347 S N -0.365 115.282 115.700 -0.087 0.000 2.634 347 S HA 0.226 4.696 4.470 0.000 0.000 0.221 347 S C 1.397 175.914 174.600 -0.139 0.000 0.952 347 S CA 0.121 58.272 58.200 -0.082 0.000 0.930 347 S CB 0.271 63.448 63.200 -0.038 0.000 0.780 347 S HN 0.305 nan 8.310 nan 0.000 0.498 348 G N 2.163 110.844 108.800 -0.199 0.000 2.198 348 G HA2 -0.331 3.630 3.960 0.000 0.000 0.260 348 G HA3 -0.331 3.630 3.960 0.000 0.000 0.260 348 G C 0.342 175.046 174.900 -0.325 0.000 1.025 348 G CA 0.142 45.108 45.100 -0.223 0.000 0.769 348 G HN 0.669 nan 8.290 nan 0.000 0.507 349 K N -2.182 117.871 120.400 -0.577 0.000 3.281 349 K HA -0.242 4.078 4.320 0.000 0.000 0.295 349 K C 1.471 177.966 176.600 -0.176 0.000 1.233 349 K CA 1.631 57.405 56.287 -0.855 0.000 0.866 349 K CB -1.087 30.994 32.500 -0.698 0.000 1.265 349 K HN 0.584 nan 8.250 nan 0.000 0.482 350 K N 1.166 121.514 120.400 -0.088 0.000 2.166 350 K HA -0.030 4.290 4.320 0.000 0.000 0.201 350 K C -0.217 176.441 176.600 0.096 0.000 1.052 350 K CA 0.833 57.131 56.287 0.019 0.000 0.969 350 K CB 0.424 32.916 32.500 -0.013 0.000 0.761 350 K HN 0.108 nan 8.250 nan 0.000 0.459 351 D N 2.224 122.706 120.400 0.137 0.000 2.456 351 D HA 0.036 4.676 4.640 0.000 0.000 0.219 351 D C -0.227 176.251 176.300 0.297 0.000 1.126 351 D CA -0.195 53.895 54.000 0.151 0.000 0.890 351 D CB 0.946 41.797 40.800 0.085 0.000 1.025 351 D HN 0.098 nan 8.370 nan 0.000 0.511 352 M N 3.225 122.909 119.600 0.140 0.000 2.240 352 M HA 0.047 4.527 4.480 0.000 0.000 0.346 352 M C -0.538 175.635 176.300 -0.211 0.000 1.236 352 M CA -0.298 54.901 55.300 -0.168 0.000 0.986 352 M CB -0.110 32.304 32.600 -0.310 0.000 1.786 352 M HN 0.219 nan 8.290 nan 0.000 0.457 353 F N 3.453 123.259 119.950 -0.240 0.000 2.399 353 F HA 0.525 5.052 4.527 0.000 0.000 0.313 353 F C -0.453 175.285 175.800 -0.103 0.000 1.202 353 F CA -1.356 56.562 58.000 -0.137 0.000 1.192 353 F CB -0.312 38.557 39.000 -0.219 0.000 1.256 353 F HN 0.416 nan 8.300 nan 0.000 0.558 354 L N 2.249 123.616 121.223 0.240 0.000 2.453 354 L HA 0.206 4.546 4.340 0.000 0.000 0.272 354 L C 0.692 177.689 176.870 0.213 0.000 1.182 354 L CA -0.387 54.546 54.840 0.154 0.000 0.858 354 L CB 0.540 42.692 42.059 0.156 0.000 1.120 354 L HN 0.948 nan 8.230 nan 0.000 0.474 355 S N 0.736 116.494 115.700 0.096 0.000 2.652 355 S HA 0.196 4.666 4.470 0.000 0.000 0.270 355 S C 1.047 175.722 174.600 0.125 0.000 1.243 355 S CA -0.548 57.715 58.200 0.106 0.000 0.999 355 S CB 1.481 64.681 63.200 0.001 0.000 0.973 355 S HN 0.631 nan 8.310 nan 0.000 0.544 356 T N 2.003 116.659 114.554 0.170 0.000 2.720 356 T HA -0.151 4.199 4.350 0.000 0.000 0.268 356 T C 2.240 177.039 174.700 0.164 0.000 1.037 356 T CA 1.995 64.241 62.100 0.242 0.000 1.144 356 T CB -0.873 68.212 68.868 0.362 0.000 0.864 356 T HN 0.902 nan 8.240 nan 0.000 0.444 357 S N 1.739 117.332 115.700 -0.178 0.000 2.382 357 S HA -0.148 4.322 4.470 0.000 0.000 0.228 357 S C 1.889 176.391 174.600 -0.164 0.000 1.027 357 S CA 1.167 58.957 58.200 -0.684 0.000 0.991 357 S CB -0.451 62.176 63.200 -0.954 0.000 0.823 357 S HN 0.595 nan 8.310 nan 0.000 0.469 358 E N 1.690 121.852 120.200 -0.063 0.000 2.077 358 E HA -0.034 4.316 4.350 0.000 0.000 0.193 358 E C 2.471 179.159 176.600 0.148 0.000 0.989 358 E CA 1.092 57.505 56.400 0.023 0.000 0.800 358 E CB -0.410 29.290 29.700 -0.000 0.000 0.746 358 E HN 0.730 nan 8.360 nan 0.000 0.452 359 A N 0.765 123.680 122.820 0.158 0.000 1.929 359 A HA -0.146 4.174 4.320 0.000 0.000 0.216 359 A C 1.931 179.632 177.584 0.194 0.000 1.176 359 A CA 0.776 52.917 52.037 0.173 0.000 0.628 359 A CB -0.606 18.496 19.000 0.171 0.000 0.816 359 A HN 0.293 nan 8.150 nan 0.000 0.444 360 F N -0.908 119.108 119.950 0.110 0.000 2.171 360 F HA -0.171 4.356 4.527 0.000 0.000 0.300 360 F C 2.077 177.943 175.800 0.110 0.000 1.090 360 F CA 1.748 59.835 58.000 0.145 0.000 1.293 360 F CB -0.451 38.721 39.000 0.286 0.000 1.013 360 F HN 0.400 nan 8.300 nan 0.000 0.486 361 Y N 0.450 120.797 120.300 0.078 0.000 2.181 361 Y HA -0.285 4.265 4.550 0.000 0.000 0.288 361 Y C 2.246 178.112 175.900 -0.057 0.000 1.146 361 Y CA 2.141 60.237 58.100 -0.006 0.000 1.164 361 Y CB -0.429 38.029 38.460 -0.004 0.000 0.982 361 Y HN 0.095 nan 8.280 nan 0.000 0.515 362 M N -0.457 119.164 119.600 0.035 0.000 2.117 362 M HA -0.194 4.286 4.480 0.000 0.000 0.262 362 M C 2.441 178.645 176.300 -0.160 0.000 1.065 362 M CA 1.808 57.076 55.300 -0.052 0.000 1.114 362 M CB -0.541 32.087 32.600 0.046 0.000 1.361 362 M HN 0.392 nan 8.290 nan 0.000 0.408 363 A N 0.023 122.724 122.820 -0.198 0.000 2.014 363 A HA -0.088 4.232 4.320 0.000 0.000 0.218 363 A C 2.108 179.476 177.584 -0.359 0.000 1.163 363 A CA 1.889 53.757 52.037 -0.281 0.000 0.652 363 A CB -0.742 18.053 19.000 -0.342 0.000 0.808 363 A HN 0.603 nan 8.150 nan 0.000 0.449 364 T N -3.005 111.284 114.554 -0.442 0.000 3.507 364 T HA 0.139 4.489 4.350 0.000 0.000 0.197 364 T C 1.783 176.306 174.700 -0.295 0.000 0.847 364 T CA 0.770 62.621 62.100 -0.414 0.000 1.531 364 T CB -0.368 68.157 68.868 -0.572 0.000 1.834 364 T HN 0.171 nan 8.240 nan 0.000 0.433 365 K N 0.939 121.141 120.400 -0.331 0.000 2.063 365 K HA -0.112 4.208 4.320 0.000 0.000 0.208 365 K C 2.440 178.832 176.600 -0.346 0.000 1.048 365 K CA 1.460 57.580 56.287 -0.279 0.000 0.928 365 K CB -0.114 32.241 32.500 -0.242 0.000 0.713 365 K HN 0.192 nan 8.250 nan 0.000 0.442 366 K N -0.087 119.928 120.400 -0.641 0.000 2.007 366 K HA -0.016 4.304 4.320 0.000 0.000 0.206 366 K C 1.955 178.474 176.600 -0.135 0.000 1.047 366 K CA 1.761 57.809 56.287 -0.397 0.000 0.937 366 K CB -0.824 31.424 32.500 -0.419 0.000 0.718 366 K HN 0.269 nan 8.250 nan 0.000 0.438 367 G N -0.567 108.157 108.800 -0.127 0.000 2.422 367 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 367 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 367 G C 1.607 176.608 174.900 0.168 0.000 1.146 367 G CA 0.885 45.986 45.100 0.001 0.000 0.769 367 G HN 0.481 nan 8.290 nan 0.000 0.547 368 G N 0.962 109.818 108.800 0.092 0.000 2.432 368 G HA2 -0.173 3.787 3.960 0.000 0.000 0.219 368 G HA3 -0.173 3.787 3.960 0.000 0.000 0.219 368 G C 2.173 177.214 174.900 0.236 0.000 1.135 368 G CA 1.748 46.963 45.100 0.192 0.000 0.767 368 G HN 0.711 nan 8.290 nan 0.000 0.550 369 S N -0.085 115.692 115.700 0.128 0.000 2.442 369 S HA -0.072 4.398 4.470 0.000 0.000 0.236 369 S C 2.029 176.675 174.600 0.077 0.000 1.007 369 S CA 0.996 59.246 58.200 0.083 0.000 0.965 369 S CB -0.458 62.772 63.200 0.050 0.000 0.773 369 S HN 0.265 nan 8.310 nan 0.000 0.504 370 F N 1.215 121.139 119.950 -0.043 0.000 2.325 370 F HA 0.214 4.741 4.527 0.000 0.000 0.299 370 F C 1.271 176.950 175.800 -0.200 0.000 1.090 370 F CA 0.649 58.533 58.000 -0.193 0.000 1.392 370 F CB -0.130 38.652 39.000 -0.364 0.000 1.053 370 F HN 0.202 nan 8.300 nan 0.000 0.521 371 F N -0.537 119.509 119.950 0.158 0.000 2.698 371 F HA 0.396 4.923 4.527 0.000 0.000 0.295 371 F C 1.373 177.151 175.800 -0.038 0.000 1.124 371 F CA 0.716 58.761 58.000 0.074 0.000 1.426 371 F CB -0.107 38.907 39.000 0.023 0.000 1.120 371 F HN 0.025 nan 8.300 nan 0.000 0.583 372 G N -0.202 108.657 108.800 0.100 0.000 2.347 372 G HA2 -0.016 3.944 3.960 0.000 0.000 0.224 372 G HA3 -0.016 3.944 3.960 0.000 0.000 0.224 372 G C -1.015 173.835 174.900 -0.083 0.000 1.318 372 G CA -1.071 44.021 45.100 -0.014 0.000 1.016 372 G HN -0.136 nan 8.290 nan 0.000 0.469 373 K N 0.840 121.119 120.400 -0.201 0.000 2.155 373 K HA 0.520 4.840 4.320 0.000 0.000 0.240 373 K C -0.607 175.807 176.600 -0.310 0.000 1.193 373 K CA 0.044 56.012 56.287 -0.533 0.000 1.104 373 K CB 0.259 32.339 32.500 -0.700 0.000 1.558 373 K HN 0.372 nan 8.250 nan 0.000 0.313 374 V N -0.608 119.300 119.914 -0.011 0.000 3.007 374 V HA 0.562 4.682 4.120 0.000 0.000 0.311 374 V C 0.785 177.002 176.094 0.204 0.000 1.120 374 V CA -0.597 61.798 62.300 0.158 0.000 0.980 374 V CB 1.872 33.725 31.823 0.051 0.000 1.033 374 V HN 0.753 nan 8.190 nan 0.000 0.429 375 G N 1.875 110.734 108.800 0.099 0.000 2.168 375 G HA2 -0.114 3.846 3.960 0.000 0.000 0.197 375 G HA3 -0.114 3.846 3.960 0.000 0.000 0.197 375 G C 0.004 174.813 174.900 -0.152 0.000 0.997 375 G CA 0.399 45.464 45.100 -0.058 0.000 0.658 375 G HN 1.226 nan 8.290 nan 0.000 0.513 376 S N -1.219 114.362 115.700 -0.198 0.000 2.565 376 S HA 0.695 5.165 4.470 0.000 0.000 0.269 376 S C -1.474 172.802 174.600 -0.541 0.000 1.153 376 S CA -0.591 57.342 58.200 -0.445 0.000 0.835 376 S CB 0.684 63.638 63.200 -0.409 0.000 1.122 376 S HN 0.580 nan 8.310 nan 0.000 0.462 377 F N 2.728 122.211 119.950 -0.779 0.000 2.467 377 F HA 0.491 5.018 4.527 0.000 0.000 0.349 377 F C 0.681 176.088 175.800 -0.655 0.000 1.182 377 F CA -0.700 56.807 58.000 -0.823 0.000 1.279 377 F CB -0.166 38.109 39.000 -1.208 0.000 1.626 377 F HN 0.462 nan 8.300 nan 0.000 0.596 378 E N 0.192 120.222 120.200 -0.283 0.000 2.343 378 E HA 0.285 4.636 4.350 0.000 0.000 0.270 378 E C -0.664 175.986 176.600 0.084 0.000 0.895 378 E CA -1.106 55.214 56.400 -0.133 0.000 0.767 378 E CB 2.087 31.627 29.700 -0.266 0.000 1.248 378 E HN 0.317 nan 8.360 nan 0.000 0.440 379 E N 0.457 120.737 120.200 0.133 0.000 2.529 379 E HA 0.105 4.455 4.350 0.000 0.000 0.259 379 E C 0.723 177.477 176.600 0.257 0.000 0.966 379 E CA 0.982 57.482 56.400 0.166 0.000 0.937 379 E CB 0.334 30.109 29.700 0.124 0.000 0.923 379 E HN 0.876 nan 8.360 nan 0.000 0.468 380 G N 2.564 111.496 108.800 0.220 0.000 2.254 380 G HA2 -0.271 3.689 3.960 0.000 0.000 0.225 380 G HA3 -0.271 3.689 3.960 0.000 0.000 0.225 380 G C -0.285 174.715 174.900 0.165 0.000 1.003 380 G CA -0.385 44.819 45.100 0.175 0.000 0.622 380 G HN 0.454 nan 8.290 nan 0.000 0.507 381 Y N 2.570 122.916 120.300 0.076 0.000 2.336 381 Y HA 0.477 5.028 4.550 0.000 0.000 0.331 381 Y C 0.832 176.794 175.900 0.104 0.000 1.211 381 Y CA -0.797 57.352 58.100 0.082 0.000 1.346 381 Y CB 0.513 39.025 38.460 0.086 0.000 1.271 381 Y HN 0.072 nan 8.280 nan 0.000 0.538 382 D N 1.611 122.122 120.400 0.185 0.000 2.399 382 D HA -0.043 4.597 4.640 0.000 0.000 0.241 382 D C -0.554 175.892 176.300 0.243 0.000 1.133 382 D CA 0.042 54.140 54.000 0.164 0.000 0.890 382 D CB 0.395 41.243 40.800 0.080 0.000 1.201 382 D HN 0.338 nan 8.370 nan 0.000 0.432 383 F N 2.316 122.312 119.950 0.076 0.000 2.567 383 F HA 0.121 4.648 4.527 0.000 0.000 0.352 383 F C -0.374 175.456 175.800 0.050 0.000 1.229 383 F CA -0.762 57.270 58.000 0.054 0.000 1.228 383 F CB -0.193 38.795 39.000 -0.020 0.000 1.568 383 F HN -0.013 nan 8.300 nan 0.000 0.634 384 D N 4.362 124.621 120.400 -0.235 0.000 2.329 384 D HA 0.656 5.296 4.640 0.000 0.000 0.232 384 D C -0.574 175.483 176.300 -0.404 0.000 1.088 384 D CA 0.068 53.908 54.000 -0.266 0.000 0.835 384 D CB 1.406 42.110 40.800 -0.161 0.000 1.078 384 D HN 0.550 nan 8.370 nan 0.000 0.495 385 A N 2.312 124.847 122.820 -0.475 0.000 2.609 385 A HA 0.807 5.127 4.320 0.000 0.000 0.291 385 A C -1.641 175.854 177.584 -0.147 0.000 1.096 385 A CA -0.670 51.151 52.037 -0.359 0.000 0.684 385 A CB 1.142 19.653 19.000 -0.815 0.000 1.282 385 A HN 0.457 nan 8.150 nan 0.000 0.412 386 L N 0.434 121.619 121.223 -0.063 0.000 2.401 386 L HA 0.646 4.986 4.340 0.000 0.000 0.266 386 L C -1.051 175.738 176.870 -0.135 0.000 0.991 386 L CA -1.111 53.689 54.840 -0.067 0.000 0.818 386 L CB 2.210 44.279 42.059 0.017 0.000 1.321 386 L HN 0.433 nan 8.230 nan 0.000 0.413 387 V N 4.085 123.859 119.914 -0.234 0.000 2.347 387 V HA 0.387 4.507 4.120 0.000 0.000 0.280 387 V C -0.043 175.861 176.094 -0.316 0.000 1.021 387 V CA -0.455 61.624 62.300 -0.368 0.000 0.847 387 V CB 1.647 33.077 31.823 -0.655 0.000 0.990 387 V HN 0.378 nan 8.190 nan 0.000 0.444 388 I N 4.693 125.059 120.570 -0.339 0.000 2.321 388 I HA 0.365 4.535 4.170 0.000 0.000 0.291 388 I C 0.148 176.069 176.117 -0.326 0.000 0.998 388 I CA -0.302 60.721 61.300 -0.461 0.000 1.227 388 I CB 1.331 38.890 38.000 -0.735 0.000 1.368 388 I HN 0.538 nan 8.210 nan 0.000 0.466 389 N N 6.461 124.998 118.700 -0.271 0.000 2.546 389 N HA 0.130 4.871 4.740 0.000 0.000 0.238 389 N C -0.265 175.148 175.510 -0.161 0.000 0.984 389 N CA -0.342 52.611 53.050 -0.161 0.000 0.935 389 N CB 0.923 39.352 38.487 -0.097 0.000 1.122 389 N HN 0.459 nan 8.380 nan 0.000 0.510 390 D N 1.260 121.572 120.400 -0.146 0.000 2.587 390 D HA -0.007 4.633 4.640 0.000 0.000 0.233 390 D C 0.966 177.221 176.300 -0.075 0.000 1.213 390 D CA -0.251 53.686 54.000 -0.106 0.000 0.827 390 D CB -0.327 40.411 40.800 -0.103 0.000 1.006 390 D HN 0.358 nan 8.370 nan 0.000 0.490 391 S N 1.062 116.719 115.700 -0.072 0.000 2.440 391 S HA -0.260 4.210 4.470 0.000 0.000 0.238 391 S C 1.472 175.997 174.600 -0.126 0.000 1.010 391 S CA 0.873 59.031 58.200 -0.071 0.000 0.972 391 S CB -0.666 62.504 63.200 -0.050 0.000 0.774 391 S HN 0.434 nan 8.310 nan 0.000 0.501 392 N N 1.450 120.067 118.700 -0.139 0.000 2.398 392 N HA 0.058 4.798 4.740 0.000 0.000 0.188 392 N C 0.691 176.005 175.510 -0.326 0.000 1.122 392 N CA 0.117 53.036 53.050 -0.219 0.000 0.866 392 N CB -0.347 38.061 38.487 -0.131 0.000 0.970 392 N HN 0.499 nan 8.380 nan 0.000 0.462 393 L N 0.255 121.343 121.223 -0.226 0.000 3.062 393 L HA 0.291 4.631 4.340 0.000 0.000 0.255 393 L C -0.520 176.369 176.870 0.032 0.000 1.274 393 L CA -0.722 54.039 54.840 -0.131 0.000 1.047 393 L CB -0.695 41.344 42.059 -0.033 0.000 1.402 393 L HN -0.143 nan 8.230 nan 0.000 0.550 394 Y N -0.986 119.378 120.300 0.107 0.000 3.108 394 Y HA -0.207 4.343 4.550 0.000 0.000 0.208 394 Y C -1.061 174.975 175.900 0.226 0.000 1.245 394 Y CA -0.041 58.147 58.100 0.146 0.000 1.171 394 Y CB -1.800 36.766 38.460 0.177 0.000 1.331 394 Y HN 0.340 nan 8.280 nan 0.000 0.534 395 P HA -0.252 nan 4.420 nan 0.000 0.219 395 P C 1.329 178.745 177.300 0.194 0.000 1.146 395 P CA 2.170 65.403 63.100 0.223 0.000 0.808 395 P CB 0.216 31.968 31.700 0.085 0.000 0.779 396 E N 0.461 120.738 120.200 0.128 0.000 2.331 396 E HA -0.191 4.159 4.350 0.000 0.000 0.199 396 E C 0.616 177.209 176.600 -0.011 0.000 1.008 396 E CA 1.140 57.574 56.400 0.058 0.000 0.843 396 E CB -0.987 28.742 29.700 0.049 0.000 0.761 396 E HN 0.280 nan 8.360 nan 0.000 0.507 397 D N -0.507 119.843 120.400 -0.083 0.000 2.349 397 D HA 0.108 4.748 4.640 0.000 0.000 0.214 397 D C -0.383 175.527 176.300 -0.651 0.000 1.063 397 D CA 0.229 53.986 54.000 -0.404 0.000 0.847 397 D CB 0.022 40.454 40.800 -0.613 0.000 0.933 397 D HN 0.208 nan 8.370 nan 0.000 0.513 398 Y N 0.487 120.799 120.300 0.020 0.000 2.576 398 Y HA 0.249 4.799 4.550 0.000 0.000 0.346 398 Y C 0.244 176.140 175.900 -0.006 0.000 1.018 398 Y CA -1.675 56.429 58.100 0.008 0.000 1.050 398 Y CB 1.085 39.553 38.460 0.013 0.000 1.280 398 Y HN -0.266 nan 8.280 nan 0.000 0.474 399 D N -0.315 120.173 120.400 0.146 0.000 2.411 399 D HA 0.172 4.812 4.640 0.000 0.000 0.251 399 D C 0.794 177.117 176.300 0.038 0.000 1.201 399 D CA -0.454 53.584 54.000 0.062 0.000 0.996 399 D CB 0.707 41.527 40.800 0.034 0.000 1.101 399 D HN 0.521 nan 8.370 nan 0.000 0.504 400 L N -0.764 120.450 121.223 -0.014 0.000 2.042 400 L HA -0.198 4.142 4.340 0.000 0.000 0.210 400 L C 2.312 179.092 176.870 -0.150 0.000 1.076 400 L CA 1.727 56.525 54.840 -0.070 0.000 0.749 400 L CB -0.772 41.241 42.059 -0.078 0.000 0.893 400 L HN 0.538 nan 8.230 nan 0.000 0.432 401 T N -0.766 113.694 114.554 -0.157 0.000 2.708 401 T HA -0.188 4.162 4.350 0.000 0.000 0.266 401 T C 1.730 176.331 174.700 -0.165 0.000 1.037 401 T CA 1.477 63.426 62.100 -0.252 0.000 1.146 401 T CB -0.184 68.603 68.868 -0.135 0.000 0.865 401 T HN 0.422 nan 8.240 nan 0.000 0.435 402 E N 0.841 121.008 120.200 -0.055 0.000 2.077 402 E HA -0.108 4.242 4.350 0.000 0.000 0.193 402 E C 2.551 179.086 176.600 -0.108 0.000 0.989 402 E CA 0.817 57.197 56.400 -0.034 0.000 0.800 402 E CB -0.130 29.625 29.700 0.091 0.000 0.746 402 E HN 0.391 nan 8.360 nan 0.000 0.452 403 R N 0.343 120.797 120.500 -0.078 0.000 2.081 403 R HA -0.145 4.195 4.340 0.000 0.000 0.235 403 R C 2.456 178.705 176.300 -0.085 0.000 1.131 403 R CA 0.944 56.990 56.100 -0.089 0.000 0.960 403 R CB -0.344 29.932 30.300 -0.040 0.000 0.856 403 R HN 0.121 nan 8.270 nan 0.000 0.436 404 L N 1.608 122.751 121.223 -0.134 0.000 2.027 404 L HA -0.140 4.200 4.340 0.000 0.000 0.206 404 L C 1.698 178.547 176.870 -0.035 0.000 1.074 404 L CA 1.828 56.594 54.840 -0.124 0.000 0.745 404 L CB -0.387 41.456 42.059 -0.360 0.000 0.898 404 L HN 0.118 nan 8.230 nan 0.000 0.433 405 E N -0.589 119.577 120.200 -0.057 0.000 2.118 405 E HA -0.249 4.101 4.350 0.000 0.000 0.195 405 E C 2.284 178.946 176.600 0.104 0.000 0.992 405 E CA 1.339 57.773 56.400 0.057 0.000 0.804 405 E CB -0.173 29.594 29.700 0.112 0.000 0.741 405 E HN 0.492 nan 8.360 nan 0.000 0.458 406 R N -0.158 120.348 120.500 0.010 0.000 2.115 406 R HA -0.107 4.233 4.340 0.000 0.000 0.230 406 R C 2.201 178.515 176.300 0.024 0.000 1.111 406 R CA 0.999 57.090 56.100 -0.014 0.000 0.976 406 R CB -0.256 29.931 30.300 -0.188 0.000 0.870 406 R HN 0.165 nan 8.270 nan 0.000 0.445 407 F N 1.384 121.257 119.950 -0.128 0.000 2.146 407 F HA -0.103 4.424 4.527 0.000 0.000 0.298 407 F C 1.794 177.490 175.800 -0.172 0.000 1.096 407 F CA 1.175 59.071 58.000 -0.173 0.000 1.275 407 F CB -0.254 38.598 39.000 -0.246 0.000 1.008 407 F HN -0.134 nan 8.300 nan 0.000 0.480 408 I N -0.943 119.413 120.570 -0.356 0.000 2.179 408 I HA -0.349 3.821 4.170 0.000 0.000 0.242 408 I C 2.057 177.923 176.117 -0.419 0.000 1.088 408 I CA 1.589 62.625 61.300 -0.441 0.000 1.357 408 I CB -0.584 37.243 38.000 -0.288 0.000 1.051 408 I HN 0.117 nan 8.210 nan 0.000 0.409 409 Y N 0.267 120.487 120.300 -0.134 0.000 2.269 409 Y HA 0.005 4.555 4.550 0.000 0.000 0.294 409 Y C 2.070 177.902 175.900 -0.113 0.000 1.120 409 Y CA 0.990 59.025 58.100 -0.109 0.000 1.159 409 Y CB -0.130 38.276 38.460 -0.089 0.000 1.024 409 Y HN 0.035 nan 8.280 nan 0.000 0.532 410 L N -2.221 119.022 121.223 0.033 0.000 2.638 410 L HA 0.421 4.761 4.340 0.000 0.000 0.232 410 L C 1.346 178.195 176.870 -0.036 0.000 1.099 410 L CA 0.046 54.888 54.840 0.003 0.000 0.883 410 L CB -0.405 41.664 42.059 0.017 0.000 1.136 410 L HN 0.010 nan 8.230 nan 0.000 0.492 411 G N 0.639 109.373 108.800 -0.110 0.000 2.543 411 G HA2 0.476 4.437 3.960 0.000 0.000 0.290 411 G HA3 0.476 4.437 3.960 0.000 0.000 0.290 411 G C -1.139 173.659 174.900 -0.170 0.000 1.310 411 G CA 0.112 45.169 45.100 -0.071 0.000 1.025 411 G HN 0.345 nan 8.290 nan 0.000 0.502 412 D N -3.622 116.764 120.400 -0.024 0.000 2.851 412 D HA 0.138 4.778 4.640 0.000 0.000 0.339 412 D C 0.820 177.195 176.300 0.125 0.000 1.347 412 D CA -0.006 53.989 54.000 -0.009 0.000 0.888 412 D CB 0.138 40.945 40.800 0.013 0.000 1.431 412 D HN 0.411 nan 8.370 nan 0.000 0.509 413 D N -0.010 120.451 120.400 0.103 0.000 2.271 413 D HA -0.290 4.350 4.640 0.000 0.000 0.207 413 D C 1.529 177.880 176.300 0.084 0.000 0.983 413 D CA 1.042 55.111 54.000 0.116 0.000 0.878 413 D CB -0.112 40.741 40.800 0.089 0.000 0.920 413 D HN 0.575 nan 8.370 nan 0.000 0.479 414 R N 1.198 121.739 120.500 0.069 0.000 2.241 414 R HA -0.076 4.264 4.340 0.000 0.000 0.224 414 R C 0.802 177.115 176.300 0.021 0.000 1.101 414 R CA 1.281 57.404 56.100 0.039 0.000 0.995 414 R CB -0.655 29.663 30.300 0.030 0.000 0.870 414 R HN 0.139 nan 8.270 nan 0.000 0.463 415 N N 0.335 119.063 118.700 0.046 0.000 2.412 415 N HA 0.179 4.919 4.740 0.000 0.000 0.184 415 N C -0.246 175.162 175.510 -0.171 0.000 1.101 415 N CA 0.148 53.163 53.050 -0.058 0.000 0.881 415 N CB 0.440 38.897 38.487 -0.050 0.000 0.969 415 N HN 0.169 nan 8.380 nan 0.000 0.459 416 I N 1.377 121.901 120.570 -0.077 0.000 2.281 416 I HA 0.075 4.245 4.170 0.000 0.000 0.293 416 I C 1.003 177.069 176.117 -0.084 0.000 1.085 416 I CA -0.032 61.206 61.300 -0.104 0.000 1.257 416 I CB 0.914 38.915 38.000 0.002 0.000 1.430 416 I HN 0.199 nan 8.210 nan 0.000 0.489 417 M N 5.904 125.431 119.600 -0.121 0.000 2.287 417 M HA 0.110 4.590 4.480 0.000 0.000 0.266 417 M C 0.139 176.387 176.300 -0.086 0.000 1.079 417 M CA 1.556 56.808 55.300 -0.080 0.000 1.146 417 M CB 0.459 33.012 32.600 -0.078 0.000 1.374 417 M HN 0.377 nan 8.290 nan 0.000 0.435 418 K N 0.741 121.047 120.400 -0.156 0.000 2.551 418 K HA 0.415 4.735 4.320 0.000 0.000 0.269 418 K C -1.393 175.030 176.600 -0.294 0.000 0.949 418 K CA -0.861 55.286 56.287 -0.234 0.000 0.849 418 K CB 2.401 34.788 32.500 -0.188 0.000 1.411 418 K HN 0.143 nan 8.250 nan 0.000 0.432 419 R N 1.220 121.437 120.500 -0.472 0.000 2.651 419 R HA 0.474 4.814 4.340 0.000 0.000 0.278 419 R C -1.546 174.373 176.300 -0.634 0.000 1.010 419 R CA -0.883 54.985 56.100 -0.387 0.000 0.896 419 R CB 0.971 31.128 30.300 -0.238 0.000 1.211 419 R HN 0.544 nan 8.270 nan 0.000 0.456 420 Y N 0.265 120.417 120.300 -0.246 0.000 2.462 420 Y HA 0.548 5.098 4.550 0.000 0.000 0.346 420 Y C -0.409 175.363 175.900 -0.213 0.000 0.976 420 Y CA -1.065 56.912 58.100 -0.205 0.000 1.044 420 Y CB 2.960 41.306 38.460 -0.188 0.000 1.230 420 Y HN 0.283 nan 8.280 nan 0.000 0.455 421 V N 1.678 121.600 119.914 0.014 0.000 2.443 421 V HA 0.206 4.326 4.120 0.000 0.000 0.293 421 V C -0.220 175.902 176.094 0.046 0.000 1.021 421 V CA -1.241 61.039 62.300 -0.033 0.000 0.848 421 V CB 1.311 33.084 31.823 -0.083 0.000 0.998 421 V HN 1.107 nan 8.190 nan 0.000 0.424 422 C N 4.476 123.811 119.300 0.058 0.000 4.268 422 C HA -0.150 4.310 4.460 0.000 0.000 0.299 422 C C 1.799 176.903 174.990 0.191 0.000 1.429 422 C CA 1.169 60.252 59.018 0.109 0.000 2.018 422 C CB -2.057 25.719 27.740 0.059 0.000 1.277 422 C HN 1.933 nan 8.230 nan 0.000 0.767 423 G N -0.402 108.590 108.800 0.320 0.000 2.205 423 G HA2 -0.260 3.700 3.960 0.000 0.000 0.261 423 G HA3 -0.260 3.700 3.960 0.000 0.000 0.261 423 G C -0.180 174.963 174.900 0.406 0.000 0.980 423 G CA 0.463 45.812 45.100 0.415 0.000 0.632 423 G HN 0.682 nan 8.290 nan 0.000 0.533 424 N N 1.004 119.885 118.700 0.301 0.000 2.421 424 N HA 0.409 5.149 4.740 0.000 0.000 0.285 424 N C -0.101 175.507 175.510 0.163 0.000 1.027 424 N CA -0.325 52.867 53.050 0.235 0.000 0.918 424 N CB 1.698 40.253 38.487 0.114 0.000 1.152 424 N HN 0.631 nan 8.380 nan 0.000 0.485 425 E N 2.566 122.805 120.200 0.065 0.000 2.344 425 E HA 0.096 4.446 4.350 0.000 0.000 0.270 425 E C -0.510 175.712 176.600 -0.631 0.000 1.021 425 E CA -0.319 55.776 56.400 -0.508 0.000 0.887 425 E CB 0.498 29.849 29.700 -0.580 0.000 0.997 425 E HN 0.330 nan 8.360 nan 0.000 0.429 426 I N 5.539 125.702 120.570 -0.679 0.000 2.354 426 I HA 0.264 4.435 4.170 0.000 0.000 0.292 426 I C -0.254 175.500 176.117 -0.606 0.000 0.989 426 I CA -0.341 60.666 61.300 -0.488 0.000 1.188 426 I CB 0.270 38.104 38.000 -0.277 0.000 1.342 426 I HN 0.537 nan 8.210 nan 0.000 0.457 427 F N 0.000 119.904 119.950 -0.077 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 -0.062 0.000 1.383 427 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 427 F HN 0.000 nan 8.300 nan 0.000 0.574