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 1dss_1_R DATA FIRST_RESID 1 DATA SEQUENCE SKIGINGFGR IGRLVLRAAL EMGXAQVVAV NDPFIALEYM VYMFKYDSTH DATA SEQUENCE GMFKGEVKAE DGALVVDGKK ITVFNEMKPE NIPWSKAGAE YIVESTGVFT DATA SEQUENCE TIEKASAHFK GGAKKVIISA PSADAPMFVC GVNLEKYSKD MKVVSNASXT DATA SEQUENCE TNCLAPVAKV LHENFEIVEG LMTTVHAVTA TQKTVDGPSA KDWRGGRGAA DATA SEQUENCE QNIIPSSTGA AKAVGKVIPE LDGKLTGMAF RVPTPNVSVV DLTVRLGKEC DATA SEQUENCE SYDDIKAAMK AASEGPLQGV LGYTEDDVVS CDFTGDNRSS IFDAKAGIQL DATA SEQUENCE SKTFVKVVSW YDNEFGYSQR VIDLIKHMQK VDSA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.548 174.600 -0.086 0.000 1.055 1 S CA 0.000 58.118 58.200 -0.137 0.000 1.107 1 S CB 0.000 63.138 63.200 -0.103 0.000 0.593 2 K N 1.370 121.761 120.400 -0.014 0.000 3.148 2 K HA -0.124 4.193 4.320 -0.005 0.000 0.267 2 K C -0.797 175.844 176.600 0.069 0.000 0.996 2 K CA 0.472 56.787 56.287 0.046 0.000 0.737 2 K CB -2.228 30.325 32.500 0.087 0.000 1.308 2 K HN 0.615 nan 8.250 nan 0.000 0.470 3 I N 0.212 120.797 120.570 0.025 0.000 2.396 3 I HA 0.278 4.445 4.170 -0.005 0.000 0.292 3 I C 1.293 177.417 176.117 0.012 0.000 0.999 3 I CA -0.173 61.133 61.300 0.011 0.000 1.310 3 I CB 1.565 39.556 38.000 -0.015 0.000 1.404 3 I HN 0.237 nan 8.210 nan 0.000 0.496 4 G N 6.375 115.130 108.800 -0.075 0.000 2.420 4 G HA2 0.749 4.706 3.960 -0.005 0.000 0.331 4 G HA3 0.749 4.706 3.960 -0.005 0.000 0.331 4 G C -0.861 173.998 174.900 -0.069 0.000 1.168 4 G CA -0.541 44.540 45.100 -0.031 0.000 0.936 4 G HN 0.469 nan 8.290 nan 0.000 0.479 5 I N 1.429 122.085 120.570 0.143 0.000 2.378 5 I HA 0.229 4.396 4.170 -0.005 0.000 0.291 5 I C -0.615 175.694 176.117 0.320 0.000 0.992 5 I CA -0.889 60.510 61.300 0.166 0.000 1.154 5 I CB 2.100 40.228 38.000 0.215 0.000 1.315 5 I HN 0.295 nan 8.210 nan 0.000 0.448 6 N N 4.659 123.527 118.700 0.280 0.000 2.444 6 N HA 0.589 5.326 4.740 -0.005 0.000 0.262 6 N C -0.348 175.364 175.510 0.337 0.000 0.974 6 N CA 0.090 53.386 53.050 0.409 0.000 0.933 6 N CB 1.397 40.189 38.487 0.509 0.000 1.137 6 N HN 0.847 nan 8.380 nan 0.000 0.498 7 G N 2.994 111.998 108.800 0.340 0.000 3.081 7 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.603 7 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.603 7 G C -0.740 174.367 174.900 0.344 0.000 1.106 7 G CA -0.759 44.530 45.100 0.316 0.000 1.001 7 G HN 0.495 nan 8.290 nan 0.000 0.445 8 F N 3.921 123.960 119.950 0.148 0.000 2.759 8 F HA 0.533 5.059 4.527 -0.001 0.000 0.322 8 F C 1.168 177.030 175.800 0.103 0.000 1.199 8 F CA -0.162 57.908 58.000 0.117 0.000 1.272 8 F CB -0.133 38.924 39.000 0.096 0.000 1.467 8 F HN 0.622 nan 8.300 nan 0.000 0.561 9 G N 1.134 109.978 108.800 0.073 0.000 2.574 9 G HA2 0.143 4.100 3.960 -0.005 0.000 0.248 9 G HA3 0.143 4.100 3.960 -0.005 0.000 0.248 9 G C 1.035 175.906 174.900 -0.049 0.000 1.422 9 G CA -0.428 44.681 45.100 0.013 0.000 1.051 9 G HN 0.156 nan 8.290 nan 0.000 0.560 10 R N -0.786 119.711 120.500 -0.004 0.000 2.096 10 R HA -0.088 4.249 4.340 -0.005 0.000 0.240 10 R C 2.337 178.658 176.300 0.034 0.000 1.139 10 R CA 0.949 57.059 56.100 0.017 0.000 0.952 10 R CB -0.894 29.436 30.300 0.049 0.000 0.854 10 R HN 0.392 nan 8.270 nan 0.000 0.436 11 I N -0.241 120.361 120.570 0.054 0.000 2.333 11 I HA -0.050 4.117 4.170 -0.005 0.000 0.246 11 I C 2.421 178.586 176.117 0.080 0.000 1.106 11 I CA 1.297 62.651 61.300 0.090 0.000 1.411 11 I CB -1.759 36.312 38.000 0.118 0.000 1.082 11 I HN 0.197 nan 8.210 nan 0.000 0.420 12 G N 1.174 110.022 108.800 0.081 0.000 2.446 12 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.217 12 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.217 12 G C 1.880 176.815 174.900 0.059 0.000 1.168 12 G CA 0.482 45.663 45.100 0.134 0.000 0.771 12 G HN 0.329 nan 8.290 nan 0.000 0.551 13 R N -0.323 120.055 120.500 -0.204 0.000 2.090 13 R HA 0.170 4.507 4.340 -0.005 0.000 0.228 13 R C 2.568 178.899 176.300 0.053 0.000 1.110 13 R CA 0.635 56.582 56.100 -0.256 0.000 0.973 13 R CB -0.377 29.652 30.300 -0.452 0.000 0.869 13 R HN 0.327 nan 8.270 nan 0.000 0.440 14 L N 0.268 121.500 121.223 0.015 0.000 2.313 14 L HA -0.065 4.272 4.340 -0.005 0.000 0.214 14 L C 2.240 179.092 176.870 -0.029 0.000 1.119 14 L CA 0.362 55.207 54.840 0.007 0.000 0.809 14 L CB -0.139 41.921 42.059 0.002 0.000 0.933 14 L HN -0.007 nan 8.230 nan 0.000 0.449 15 V N 0.058 119.985 119.914 0.021 0.000 2.358 15 V HA -0.280 3.837 4.120 -0.005 0.000 0.246 15 V C 2.375 178.500 176.094 0.052 0.000 1.047 15 V CA 1.622 63.933 62.300 0.017 0.000 1.035 15 V CB -0.235 31.621 31.823 0.055 0.000 0.658 15 V HN 0.326 nan 8.190 nan 0.000 0.452 16 L N 0.325 121.626 121.223 0.130 0.000 2.017 16 L HA -0.157 4.181 4.340 -0.005 0.000 0.208 16 L C 2.576 179.557 176.870 0.185 0.000 1.073 16 L CA 1.933 56.856 54.840 0.139 0.000 0.745 16 L CB -0.712 41.440 42.059 0.155 0.000 0.894 16 L HN 0.185 nan 8.230 nan 0.000 0.432 17 R N -0.514 120.159 120.500 0.288 0.000 2.105 17 R HA -0.157 4.180 4.340 -0.005 0.000 0.239 17 R C 2.196 178.572 176.300 0.125 0.000 1.135 17 R CA 1.332 57.605 56.100 0.289 0.000 0.967 17 R CB -0.669 29.778 30.300 0.246 0.000 0.861 17 R HN 0.565 nan 8.270 nan 0.000 0.442 18 A N 1.174 123.980 122.820 -0.024 0.000 1.897 18 A HA -0.027 4.290 4.320 -0.005 0.000 0.215 18 A C 2.393 179.962 177.584 -0.025 0.000 1.181 18 A CA 1.385 53.359 52.037 -0.104 0.000 0.620 18 A CB -0.573 18.309 19.000 -0.197 0.000 0.821 18 A HN 0.369 nan 8.150 nan 0.000 0.443 19 A N -0.345 122.475 122.820 -0.001 0.000 1.883 19 A HA -0.084 4.233 4.320 -0.005 0.000 0.217 19 A C 1.984 179.587 177.584 0.032 0.000 1.186 19 A CA 1.827 53.866 52.037 0.004 0.000 0.624 19 A CB -0.587 18.416 19.000 0.005 0.000 0.822 19 A HN 0.384 nan 8.150 nan 0.000 0.444 20 L N -0.021 121.250 121.223 0.081 0.000 2.042 20 L HA -0.169 4.168 4.340 -0.005 0.000 0.210 20 L C 2.364 179.297 176.870 0.105 0.000 1.076 20 L CA 2.057 56.969 54.840 0.121 0.000 0.749 20 L CB -1.366 40.836 42.059 0.239 0.000 0.893 20 L HN 0.511 nan 8.230 nan 0.000 0.432 21 E N -1.218 119.039 120.200 0.095 0.000 2.150 21 E HA -0.144 4.204 4.350 -0.005 0.000 0.193 21 E C 1.813 178.434 176.600 0.035 0.000 0.985 21 E CA 0.910 57.351 56.400 0.068 0.000 0.814 21 E CB -0.084 29.653 29.700 0.062 0.000 0.752 21 E HN 0.443 nan 8.360 nan 0.000 0.466 22 M N 0.208 119.818 119.600 0.016 0.000 2.453 22 M HA 0.180 4.658 4.480 -0.005 0.000 0.239 22 M C 0.628 176.926 176.300 -0.003 0.000 1.151 22 M CA -0.079 55.221 55.300 -0.001 0.000 0.989 22 M CB 0.773 33.360 32.600 -0.022 0.000 1.548 22 M HN 0.088 nan 8.290 nan 0.000 0.479 26 Q N 1.174 120.954 119.800 -0.032 0.000 2.327 26 Q HA 0.604 4.941 4.340 -0.005 0.000 0.270 26 Q C -1.726 174.263 176.000 -0.019 0.000 1.022 26 Q CA -0.474 55.316 55.803 -0.022 0.000 0.773 26 Q CB 1.613 30.339 28.738 -0.020 0.000 1.251 26 Q HN 0.700 nan 8.270 nan 0.000 0.457 27 V N 4.745 124.649 119.914 -0.018 0.000 2.427 27 V HA 0.208 4.326 4.120 -0.005 0.000 0.286 27 V C 0.907 176.994 176.094 -0.011 0.000 1.034 27 V CA -0.257 62.037 62.300 -0.009 0.000 0.893 27 V CB 1.339 33.153 31.823 -0.017 0.000 0.982 27 V HN 0.792 nan 8.190 nan 0.000 0.452 28 V N 1.110 121.038 119.914 0.022 0.000 3.572 28 V HA 0.773 4.890 4.120 -0.005 0.000 0.260 28 V C 0.523 176.636 176.094 0.032 0.000 1.324 28 V CA 0.634 62.949 62.300 0.025 0.000 1.068 28 V CB 0.357 32.215 31.823 0.059 0.000 0.837 28 V HN 0.922 nan 8.190 nan 0.000 0.450 29 A N 0.751 123.631 122.820 0.099 0.000 2.520 29 A HA 0.830 5.147 4.320 -0.005 0.000 0.298 29 A C -0.887 176.805 177.584 0.179 0.000 1.051 29 A CA 0.004 52.123 52.037 0.137 0.000 0.690 29 A CB 2.107 21.377 19.000 0.451 0.000 1.281 29 A HN 1.393 nan 8.150 nan 0.000 0.402 30 V N -0.142 119.787 119.914 0.024 0.000 2.680 30 V HA 0.870 4.987 4.120 -0.005 0.000 0.309 30 V C -0.689 175.469 176.094 0.106 0.000 1.052 30 V CA -0.862 61.462 62.300 0.040 0.000 0.908 30 V CB 1.712 33.343 31.823 -0.321 0.000 1.001 30 V HN 0.974 nan 8.190 nan 0.000 0.431 31 N N 2.084 120.923 118.700 0.231 0.000 2.314 31 N HA 0.577 5.314 4.740 -0.005 0.000 0.294 31 N C -1.737 173.873 175.510 0.166 0.000 1.029 31 N CA -0.300 52.855 53.050 0.176 0.000 0.845 31 N CB 2.001 40.569 38.487 0.134 0.000 1.321 31 N HN 0.984 nan 8.380 nan 0.000 0.481 32 D N 3.491 123.955 120.400 0.106 0.000 2.764 32 D HA 0.245 4.882 4.640 -0.005 0.000 0.227 32 D C -2.158 174.157 176.300 0.024 0.000 1.347 32 D CA -1.539 52.543 54.000 0.137 0.000 0.953 32 D CB 2.495 43.430 40.800 0.225 0.000 1.476 32 D HN 0.355 nan 8.370 nan 0.000 0.585 33 P HA -0.047 nan 4.420 nan 0.000 0.222 33 P C 1.075 178.115 177.300 -0.432 0.000 1.147 33 P CA 0.630 63.517 63.100 -0.355 0.000 0.790 33 P CB 0.096 31.444 31.700 -0.587 0.000 0.780 34 F N -0.479 119.547 119.950 0.127 0.000 2.727 34 F HA 0.285 4.811 4.527 -0.003 0.000 0.302 34 F C 1.334 177.249 175.800 0.191 0.000 1.097 34 F CA 0.171 58.258 58.000 0.144 0.000 1.330 34 F CB -0.047 39.035 39.000 0.136 0.000 1.084 34 F HN -0.233 nan 8.300 nan 0.000 0.578 35 I N 0.390 121.122 120.570 0.270 0.000 2.542 35 I HA 0.411 4.578 4.170 -0.005 0.000 0.278 35 I C -0.027 176.212 176.117 0.205 0.000 1.069 35 I CA -0.881 60.577 61.300 0.264 0.000 1.100 35 I CB 0.915 39.016 38.000 0.168 0.000 1.204 35 I HN -0.112 nan 8.210 nan 0.000 0.470 36 A N 4.179 127.152 122.820 0.256 0.000 2.406 36 A HA 0.231 4.548 4.320 -0.005 0.000 0.243 36 A C 1.109 178.785 177.584 0.154 0.000 1.082 36 A CA -0.272 51.861 52.037 0.160 0.000 0.786 36 A CB 0.476 19.567 19.000 0.152 0.000 1.029 36 A HN 0.808 nan 8.150 nan 0.000 0.495 37 L N 0.656 121.923 121.223 0.074 0.000 2.021 37 L HA -0.222 4.116 4.340 -0.005 0.000 0.215 37 L C 2.135 179.071 176.870 0.111 0.000 1.074 37 L CA 2.901 57.769 54.840 0.046 0.000 0.760 37 L CB -0.621 41.435 42.059 -0.005 0.000 0.889 37 L HN 0.942 nan 8.230 nan 0.000 0.433 38 E N -2.074 118.206 120.200 0.134 0.000 2.153 38 E HA -0.277 4.070 4.350 -0.005 0.000 0.194 38 E C 2.049 178.821 176.600 0.285 0.000 0.988 38 E CA 1.011 57.508 56.400 0.162 0.000 0.811 38 E CB -0.262 29.506 29.700 0.113 0.000 0.746 38 E HN 0.667 nan 8.360 nan 0.000 0.466 39 Y N 0.734 121.121 120.300 0.146 0.000 2.286 39 Y HA -0.018 4.528 4.550 -0.007 0.000 0.293 39 Y C 1.986 178.068 175.900 0.303 0.000 1.124 39 Y CA 1.091 59.320 58.100 0.216 0.000 1.178 39 Y CB -0.314 38.251 38.460 0.176 0.000 1.010 39 Y HN 0.036 nan 8.280 nan 0.000 0.536 40 M N -1.219 118.549 119.600 0.279 0.000 2.144 40 M HA -0.247 4.230 4.480 -0.005 0.000 0.260 40 M C 1.995 178.496 176.300 0.336 0.000 1.067 40 M CA 1.666 57.133 55.300 0.279 0.000 1.095 40 M CB -0.661 31.989 32.600 0.084 0.000 1.365 40 M HN 0.049 nan 8.290 nan 0.000 0.406 41 V N -0.507 119.571 119.914 0.273 0.000 2.255 41 V HA -0.302 3.815 4.120 -0.005 0.000 0.247 41 V C 2.161 178.452 176.094 0.328 0.000 1.051 41 V CA 2.186 64.646 62.300 0.268 0.000 1.018 41 V CB -1.036 30.914 31.823 0.212 0.000 0.641 41 V HN 0.427 nan 8.190 nan 0.000 0.445 42 Y N 0.225 120.699 120.300 0.290 0.000 2.145 42 Y HA -0.245 4.301 4.550 -0.007 0.000 0.286 42 Y C 2.498 178.587 175.900 0.316 0.000 1.145 42 Y CA 1.922 60.237 58.100 0.358 0.000 1.148 42 Y CB -0.287 38.411 38.460 0.397 0.000 0.981 42 Y HN 0.125 nan 8.280 nan 0.000 0.507 43 M N -1.454 118.254 119.600 0.180 0.000 2.159 43 M HA -0.179 4.298 4.480 -0.005 0.000 0.263 43 M C 2.024 178.302 176.300 -0.037 0.000 1.063 43 M CA 1.788 57.081 55.300 -0.012 0.000 1.110 43 M CB -0.537 32.037 32.600 -0.043 0.000 1.374 43 M HN 0.408 nan 8.290 nan 0.000 0.411 44 F N 1.134 121.075 119.950 -0.014 0.000 2.163 44 F HA -0.144 4.382 4.527 -0.002 0.000 0.297 44 F C 2.390 178.132 175.800 -0.096 0.000 1.094 44 F CA 1.568 59.527 58.000 -0.068 0.000 1.290 44 F CB -0.139 38.891 39.000 0.051 0.000 1.017 44 F HN -0.066 nan 8.300 nan 0.000 0.483 45 K N -0.767 119.540 120.400 -0.156 0.000 2.097 45 K HA -0.128 4.189 4.320 -0.005 0.000 0.205 45 K C -0.458 175.885 176.600 -0.428 0.000 1.050 45 K CA 1.153 57.261 56.287 -0.298 0.000 0.938 45 K CB -0.309 31.998 32.500 -0.322 0.000 0.718 45 K HN 0.223 nan 8.250 nan 0.000 0.442 46 Y N 0.643 120.793 120.300 -0.250 0.000 2.352 46 Y HA 0.355 4.901 4.550 -0.005 0.000 0.339 46 Y C -0.835 174.931 175.900 -0.224 0.000 0.992 46 Y CA -1.295 56.660 58.100 -0.241 0.000 1.100 46 Y CB 1.665 39.906 38.460 -0.365 0.000 1.192 46 Y HN -0.003 nan 8.280 nan 0.000 0.458 47 D N 1.069 121.474 120.400 0.009 0.000 2.936 47 D HA 0.206 4.843 4.640 -0.005 0.000 0.238 47 D C -0.098 176.188 176.300 -0.023 0.000 1.248 47 D CA -0.122 53.863 54.000 -0.025 0.000 0.903 47 D CB 2.081 42.871 40.800 -0.017 0.000 1.544 47 D HN 0.554 nan 8.370 nan 0.000 0.543 48 S N 1.522 117.198 115.700 -0.040 0.000 2.383 48 S HA -0.095 4.372 4.470 -0.005 0.000 0.227 48 S C 1.746 176.280 174.600 -0.111 0.000 1.026 48 S CA 1.174 59.342 58.200 -0.054 0.000 0.981 48 S CB 0.180 63.355 63.200 -0.042 0.000 0.818 48 S HN 0.574 nan 8.310 nan 0.000 0.472 49 T N 0.656 115.095 114.554 -0.191 0.000 2.894 49 T HA 0.035 4.382 4.350 -0.005 0.000 0.258 49 T C 1.239 175.654 174.700 -0.475 0.000 1.043 49 T CA 0.817 62.691 62.100 -0.377 0.000 1.141 49 T CB -0.172 68.357 68.868 -0.565 0.000 0.873 49 T HN 0.437 nan 8.240 nan 0.000 0.449 50 H N 0.287 119.309 119.070 -0.079 0.000 2.652 50 H HA 0.453 5.011 4.556 0.002 0.000 0.274 50 H C 1.378 176.643 175.328 -0.105 0.000 1.021 50 H CA 0.546 56.516 56.048 -0.129 0.000 1.187 50 H CB 0.228 29.924 29.762 -0.110 0.000 1.505 50 H HN 0.507 nan 8.280 nan 0.000 0.530 51 G N 1.163 109.958 108.800 -0.009 0.000 2.712 51 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.683 51 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.683 51 G C -0.248 174.644 174.900 -0.012 0.000 1.320 51 G CA -0.300 44.791 45.100 -0.015 0.000 0.847 51 G HN 0.240 nan 8.290 nan 0.000 0.553 52 M N 0.187 119.775 119.600 -0.020 0.000 2.228 52 M HA 0.547 5.024 4.480 -0.005 0.000 0.351 52 M C 0.401 176.655 176.300 -0.078 0.000 1.233 52 M CA -0.633 54.628 55.300 -0.065 0.000 1.129 52 M CB 0.354 32.915 32.600 -0.066 0.000 1.604 52 M HN 0.647 nan 8.290 nan 0.000 0.457 53 F N 5.951 125.753 119.950 -0.247 0.000 2.557 53 F HA 0.098 4.621 4.527 -0.007 0.000 0.384 53 F C -0.141 175.593 175.800 -0.109 0.000 1.057 53 F CA 0.201 58.079 58.000 -0.203 0.000 1.169 53 F CB 0.147 38.955 39.000 -0.320 0.000 1.070 53 F HN 0.418 nan 8.300 nan 0.000 0.554 54 K N 6.043 126.068 120.400 -0.625 0.000 2.336 54 K HA 0.493 4.810 4.320 -0.005 0.000 0.290 54 K C 0.392 176.560 176.600 -0.719 0.000 1.067 54 K CA 0.361 56.347 56.287 -0.501 0.000 0.962 54 K CB -0.182 32.109 32.500 -0.348 0.000 1.008 54 K HN 0.965 nan 8.250 nan 0.000 0.467 55 G N 2.207 110.829 108.800 -0.296 0.000 2.369 55 G HA2 -0.082 3.875 3.960 -0.005 0.000 0.307 55 G HA3 -0.082 3.875 3.960 -0.005 0.000 0.307 55 G C -1.609 173.448 174.900 0.261 0.000 1.327 55 G CA -1.018 44.057 45.100 -0.041 0.000 0.963 55 G HN 0.473 nan 8.290 nan 0.000 0.590 56 E N -0.598 119.775 120.200 0.289 0.000 2.200 56 E HA 0.514 4.861 4.350 -0.005 0.000 0.283 56 E C -0.522 176.226 176.600 0.246 0.000 1.015 56 E CA -0.506 56.023 56.400 0.216 0.000 0.819 56 E CB 1.983 31.762 29.700 0.131 0.000 1.081 56 E HN 0.394 nan 8.360 nan 0.000 0.397 57 V N 5.115 125.148 119.914 0.198 0.000 2.487 57 V HA 0.431 4.548 4.120 -0.005 0.000 0.298 57 V C -0.090 176.064 176.094 0.100 0.000 1.028 57 V CA -0.783 61.597 62.300 0.133 0.000 0.860 57 V CB 1.351 33.286 31.823 0.187 0.000 0.991 57 V HN 0.598 nan 8.190 nan 0.000 0.427 58 K N 3.523 123.959 120.400 0.060 0.000 2.522 58 K HA 0.887 5.204 4.320 -0.005 0.000 0.275 58 K C -1.278 175.339 176.600 0.028 0.000 1.006 58 K CA -0.700 55.621 56.287 0.057 0.000 0.890 58 K CB 2.345 34.877 32.500 0.053 0.000 1.475 58 K HN 0.734 nan 8.250 nan 0.000 0.441 59 A N 0.964 123.803 122.820 0.032 0.000 2.292 59 A HA 0.623 4.940 4.320 -0.005 0.000 0.319 59 A C -1.030 176.556 177.584 0.002 0.000 1.206 59 A CA -0.488 51.553 52.037 0.007 0.000 0.835 59 A CB 0.422 19.434 19.000 0.019 0.000 1.164 59 A HN 0.679 nan 8.150 nan 0.000 0.505 60 E N 1.369 121.559 120.200 -0.016 0.000 2.275 60 E HA 0.313 4.660 4.350 -0.005 0.000 0.270 60 E C -1.237 175.347 176.600 -0.026 0.000 0.882 60 E CA -0.754 55.638 56.400 -0.013 0.000 0.758 60 E CB 1.481 31.174 29.700 -0.011 0.000 1.195 60 E HN 0.734 nan 8.360 nan 0.000 0.419 61 D N 2.107 122.494 120.400 -0.021 0.000 2.837 61 D HA -0.223 4.414 4.640 -0.005 0.000 0.230 61 D C 0.720 176.994 176.300 -0.043 0.000 1.152 61 D CA 1.422 55.405 54.000 -0.027 0.000 0.736 61 D CB -0.767 40.018 40.800 -0.026 0.000 1.084 61 D HN 1.031 nan 8.370 nan 0.000 0.429 62 G N -1.256 107.516 108.800 -0.047 0.000 2.159 62 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.256 62 G HA3 -0.117 3.840 3.960 -0.005 0.000 0.256 62 G C 0.269 175.104 174.900 -0.109 0.000 0.977 62 G CA 0.727 45.786 45.100 -0.069 0.000 0.652 62 G HN 1.105 nan 8.290 nan 0.000 0.531 63 A N -0.690 122.070 122.820 -0.101 0.000 2.356 63 A HA 0.865 5.182 4.320 -0.005 0.000 0.323 63 A C -0.320 177.195 177.584 -0.114 0.000 1.119 63 A CA -0.551 51.406 52.037 -0.133 0.000 0.790 63 A CB 1.661 20.591 19.000 -0.116 0.000 1.273 63 A HN 1.432 nan 8.150 nan 0.000 0.452 64 L N 2.283 123.414 121.223 -0.154 0.000 2.290 64 L HA 0.588 4.925 4.340 -0.005 0.000 0.284 64 L C -0.829 175.958 176.870 -0.138 0.000 1.078 64 L CA 0.185 54.935 54.840 -0.150 0.000 0.815 64 L CB 1.078 42.996 42.059 -0.235 0.000 1.162 64 L HN 0.352 nan 8.230 nan 0.000 0.435 65 V N 6.314 126.171 119.914 -0.095 0.000 2.378 65 V HA 0.468 4.585 4.120 -0.005 0.000 0.288 65 V C -0.466 175.588 176.094 -0.067 0.000 1.016 65 V CA -0.629 61.627 62.300 -0.073 0.000 0.840 65 V CB 1.647 33.450 31.823 -0.035 0.000 0.994 65 V HN 0.525 nan 8.190 nan 0.000 0.431 66 V N 3.809 123.664 119.914 -0.098 0.000 2.409 66 V HA 0.433 4.550 4.120 -0.005 0.000 0.291 66 V C 0.183 176.292 176.094 0.026 0.000 1.020 66 V CA -0.616 61.629 62.300 -0.092 0.000 0.848 66 V CB 1.402 33.028 31.823 -0.329 0.000 0.990 66 V HN 0.942 nan 8.190 nan 0.000 0.430 67 D N 4.500 124.979 120.400 0.132 0.000 2.702 67 D HA -0.219 4.418 4.640 -0.005 0.000 0.233 67 D C 1.339 177.680 176.300 0.068 0.000 1.164 67 D CA 1.901 55.982 54.000 0.135 0.000 0.638 67 D CB -0.962 39.955 40.800 0.195 0.000 1.041 67 D HN 1.358 nan 8.370 nan 0.000 0.422 68 G N -1.351 107.473 108.800 0.040 0.000 2.284 68 G HA2 -0.349 3.608 3.960 -0.005 0.000 0.230 68 G HA3 -0.349 3.608 3.960 -0.005 0.000 0.230 68 G C 0.323 175.223 174.900 0.001 0.000 1.021 68 G CA 0.313 45.425 45.100 0.020 0.000 0.619 68 G HN 0.412 nan 8.290 nan 0.000 0.510 69 K N 1.836 122.231 120.400 -0.008 0.000 2.322 69 K HA 0.563 4.880 4.320 -0.005 0.000 0.283 69 K C 0.279 176.846 176.600 -0.055 0.000 1.042 69 K CA 0.140 56.409 56.287 -0.030 0.000 0.958 69 K CB 0.882 33.360 32.500 -0.037 0.000 0.984 69 K HN 0.376 nan 8.250 nan 0.000 0.473 70 K N 2.836 123.203 120.400 -0.055 0.000 2.201 70 K HA 0.415 4.732 4.320 -0.005 0.000 0.278 70 K C -0.322 176.220 176.600 -0.097 0.000 1.027 70 K CA -0.330 55.912 56.287 -0.075 0.000 0.909 70 K CB 0.975 33.437 32.500 -0.064 0.000 1.062 70 K HN 0.396 nan 8.250 nan 0.000 0.465 71 I N 1.978 122.465 120.570 -0.138 0.000 2.436 71 I HA 0.132 4.299 4.170 -0.005 0.000 0.289 71 I C -0.130 175.857 176.117 -0.217 0.000 1.010 71 I CA -0.673 60.529 61.300 -0.164 0.000 1.098 71 I CB 2.191 40.066 38.000 -0.207 0.000 1.266 71 I HN 0.527 nan 8.210 nan 0.000 0.434 72 T N 5.535 119.938 114.554 -0.251 0.000 2.851 72 T HA 0.315 4.662 4.350 -0.005 0.000 0.298 72 T C -0.020 174.304 174.700 -0.625 0.000 0.977 72 T CA -0.251 61.588 62.100 -0.435 0.000 1.126 72 T CB 0.992 69.580 68.868 -0.468 0.000 0.916 72 T HN 0.178 nan 8.240 nan 0.000 0.529 73 V N 4.551 124.092 119.914 -0.621 0.000 2.483 73 V HA 0.634 4.751 4.120 -0.005 0.000 0.295 73 V C -0.680 175.067 176.094 -0.578 0.000 1.035 73 V CA -0.685 61.319 62.300 -0.493 0.000 0.896 73 V CB 1.123 32.772 31.823 -0.290 0.000 0.986 73 V HN 0.713 nan 8.190 nan 0.000 0.447 74 F N 1.908 121.771 119.950 -0.145 0.000 2.631 74 F HA 0.560 5.084 4.527 -0.005 0.000 0.328 74 F C 0.300 176.021 175.800 -0.131 0.000 1.067 74 F CA -1.283 56.620 58.000 -0.161 0.000 0.969 74 F CB 1.851 40.699 39.000 -0.254 0.000 1.332 74 F HN 0.389 nan 8.300 nan 0.000 0.490 75 N N 0.167 118.914 118.700 0.080 0.000 2.651 75 N HA 0.144 4.881 4.740 -0.005 0.000 0.277 75 N C -1.583 173.890 175.510 -0.062 0.000 1.787 75 N CA -0.348 52.697 53.050 -0.008 0.000 0.818 75 N CB 0.704 39.181 38.487 -0.016 0.000 1.316 75 N HN 0.315 nan 8.380 nan 0.000 0.503 76 E N 0.695 120.848 120.200 -0.079 0.000 2.216 76 E HA 0.157 4.504 4.350 -0.005 0.000 0.279 76 E C 0.642 177.181 176.600 -0.102 0.000 0.997 76 E CA -0.443 55.883 56.400 -0.122 0.000 0.817 76 E CB 1.945 31.524 29.700 -0.201 0.000 1.096 76 E HN 0.233 nan 8.360 nan 0.000 0.393 77 M N 2.074 121.614 119.600 -0.099 0.000 2.334 77 M HA -0.020 4.457 4.480 -0.005 0.000 0.266 77 M C -0.008 176.302 176.300 0.017 0.000 1.082 77 M CA 1.387 56.658 55.300 -0.049 0.000 1.141 77 M CB 0.451 33.020 32.600 -0.051 0.000 1.380 77 M HN 0.037 nan 8.290 nan 0.000 0.440 78 K N 0.178 120.536 120.400 -0.070 0.000 2.307 78 K HA 0.339 4.656 4.320 -0.005 0.000 0.263 78 K C -2.326 174.119 176.600 -0.258 0.000 0.973 78 K CA -1.831 54.379 56.287 -0.128 0.000 0.846 78 K CB 0.971 33.404 32.500 -0.111 0.000 1.100 78 K HN -0.096 nan 8.250 nan 0.000 0.438 79 P HA -0.132 nan 4.420 nan 0.000 0.220 79 P C 0.466 177.511 177.300 -0.425 0.000 1.148 79 P CA 1.097 63.865 63.100 -0.553 0.000 0.803 79 P CB 0.421 31.479 31.700 -1.069 0.000 0.782 80 E N -0.354 119.642 120.200 -0.339 0.000 2.130 80 E HA -0.173 4.174 4.350 -0.005 0.000 0.196 80 E C 1.192 177.665 176.600 -0.212 0.000 0.998 80 E CA 1.119 57.385 56.400 -0.224 0.000 0.806 80 E CB -0.795 28.808 29.700 -0.162 0.000 0.738 80 E HN 0.288 nan 8.360 nan 0.000 0.459 81 N N 0.177 118.732 118.700 -0.241 0.000 2.314 81 N HA 0.100 4.837 4.740 -0.005 0.000 0.200 81 N C -0.423 174.856 175.510 -0.384 0.000 1.135 81 N CA 0.210 53.110 53.050 -0.249 0.000 0.835 81 N CB 0.284 38.654 38.487 -0.195 0.000 0.989 81 N HN 0.193 nan 8.380 nan 0.000 0.478 82 I N 1.765 122.020 120.570 -0.526 0.000 2.337 82 I HA 0.182 4.350 4.170 -0.005 0.000 0.291 82 I C -1.880 173.625 176.117 -1.020 0.000 1.046 82 I CA -1.886 58.844 61.300 -0.950 0.000 1.324 82 I CB 1.192 38.440 38.000 -1.253 0.000 1.409 82 I HN -0.346 nan 8.210 nan 0.000 0.494 83 P HA -0.033 nan 4.420 nan 0.000 0.237 83 P C 0.195 177.229 177.300 -0.444 0.000 1.701 83 P CA 0.275 63.004 63.100 -0.620 0.000 0.955 83 P CB -0.294 31.100 31.700 -0.510 0.000 1.937 84 W N 0.722 121.914 121.300 -0.181 0.000 2.338 84 W HA -0.251 4.406 4.660 -0.006 0.000 0.304 84 W C 2.605 179.154 176.519 0.049 0.000 1.212 84 W CA 1.390 58.723 57.345 -0.020 0.000 1.264 84 W CB -1.265 28.202 29.460 0.012 0.000 1.142 84 W HN 0.199 nan 8.180 nan 0.000 0.512 85 S N 1.064 116.896 115.700 0.221 0.000 2.381 85 S HA -0.324 4.143 4.470 -0.005 0.000 0.230 85 S C 1.547 176.226 174.600 0.131 0.000 1.052 85 S CA 1.814 60.102 58.200 0.146 0.000 1.068 85 S CB -0.779 62.474 63.200 0.089 0.000 0.918 85 S HN 0.391 nan 8.310 nan 0.000 0.448 86 K N 1.457 121.928 120.400 0.118 0.000 2.288 86 K HA 0.206 4.523 4.320 -0.005 0.000 0.201 86 K C 2.140 178.842 176.600 0.169 0.000 1.048 86 K CA 0.960 57.321 56.287 0.123 0.000 0.956 86 K CB -0.277 32.288 32.500 0.108 0.000 0.746 86 K HN 0.559 nan 8.250 nan 0.000 0.461 87 A N 0.157 123.127 122.820 0.249 0.000 2.252 87 A HA 0.281 4.598 4.320 -0.005 0.000 0.213 87 A C 1.306 178.996 177.584 0.176 0.000 1.188 87 A CA 0.592 52.761 52.037 0.221 0.000 0.863 87 A CB 0.171 19.370 19.000 0.332 0.000 0.893 87 A HN 0.321 nan 8.150 nan 0.000 0.495 88 G N -1.339 107.570 108.800 0.183 0.000 2.137 88 G HA2 0.109 4.066 3.960 -0.005 0.000 0.237 88 G HA3 0.109 4.066 3.960 -0.005 0.000 0.237 88 G C 0.298 175.298 174.900 0.167 0.000 1.002 88 G CA 0.267 45.454 45.100 0.146 0.000 0.702 88 G HN 1.569 nan 8.290 nan 0.000 0.515 89 A N 0.219 123.187 122.820 0.246 0.000 2.302 89 A HA 0.689 5.006 4.320 -0.005 0.000 0.295 89 A C 1.072 178.720 177.584 0.107 0.000 1.235 89 A CA 0.591 52.751 52.037 0.205 0.000 0.876 89 A CB 0.298 19.523 19.000 0.376 0.000 1.133 89 A HN 0.805 nan 8.150 nan 0.000 0.533 90 E N 1.766 122.012 120.200 0.076 0.000 2.399 90 E HA 0.068 4.415 4.350 -0.005 0.000 0.205 90 E C -0.933 175.583 176.600 -0.140 0.000 0.906 90 E CA 0.110 56.513 56.400 0.006 0.000 0.998 90 E CB 0.067 29.810 29.700 0.073 0.000 1.002 90 E HN 0.639 nan 8.360 nan 0.000 0.501 91 Y N 1.858 122.072 120.300 -0.142 0.000 2.385 91 Y HA 0.293 4.840 4.550 -0.005 0.000 0.341 91 Y C -0.280 175.451 175.900 -0.281 0.000 0.965 91 Y CA -1.126 56.875 58.100 -0.165 0.000 1.180 91 Y CB 0.908 39.300 38.460 -0.113 0.000 1.139 91 Y HN 0.030 nan 8.280 nan 0.000 0.502 92 I N 4.992 125.368 120.570 -0.325 0.000 2.312 92 I HA 0.180 4.347 4.170 -0.005 0.000 0.290 92 I C -0.198 175.721 176.117 -0.330 0.000 1.008 92 I CA -1.121 59.852 61.300 -0.546 0.000 1.226 92 I CB 0.954 38.344 38.000 -1.018 0.000 1.371 92 I HN 0.190 nan 8.210 nan 0.000 0.468 93 V N 6.192 125.984 119.914 -0.204 0.000 2.415 93 V HA 0.073 4.190 4.120 -0.005 0.000 0.267 93 V C 0.680 176.733 176.094 -0.068 0.000 1.042 93 V CA -0.376 61.876 62.300 -0.080 0.000 1.000 93 V CB 0.605 32.428 31.823 -0.000 0.000 1.015 93 V HN 0.643 nan 8.190 nan 0.000 0.478 94 E N 4.383 124.559 120.200 -0.039 0.000 1.986 94 E HA 0.226 4.574 4.350 -0.005 0.000 0.264 94 E C 0.554 177.239 176.600 0.141 0.000 1.023 94 E CA -0.249 56.182 56.400 0.053 0.000 0.834 94 E CB 0.413 30.137 29.700 0.040 0.000 1.111 94 E HN 0.671 nan 8.360 nan 0.000 0.417 95 S N 1.359 117.159 115.700 0.168 0.000 2.624 95 S HA 0.039 4.506 4.470 -0.005 0.000 0.246 95 S C 1.099 175.799 174.600 0.165 0.000 1.072 95 S CA 0.028 58.324 58.200 0.160 0.000 1.045 95 S CB -0.045 63.248 63.200 0.156 0.000 0.851 95 S HN 0.437 nan 8.310 nan 0.000 0.480 96 T N -2.444 112.222 114.554 0.188 0.000 3.054 96 T HA 0.412 4.759 4.350 -0.005 0.000 0.259 96 T C 1.814 176.545 174.700 0.052 0.000 1.092 96 T CA 0.964 63.157 62.100 0.155 0.000 1.121 96 T CB -0.470 68.520 68.868 0.204 0.000 0.912 96 T HN 1.201 nan 8.240 nan 0.000 0.489 97 G N 0.696 109.515 108.800 0.032 0.000 2.195 97 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.246 97 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.246 97 G C 0.794 175.639 174.900 -0.091 0.000 0.984 97 G CA 0.543 45.634 45.100 -0.015 0.000 0.633 97 G HN 1.523 nan 8.290 nan 0.000 0.525 98 V N -3.624 116.145 119.914 -0.242 0.000 3.330 98 V HA 0.707 4.824 4.120 -0.005 0.000 0.309 98 V C 0.369 176.082 176.094 -0.635 0.000 1.481 98 V CA -0.127 61.902 62.300 -0.451 0.000 1.068 98 V CB -0.338 31.114 31.823 -0.618 0.000 0.935 98 V HN 0.343 nan 8.190 nan 0.000 0.453 99 F N 1.696 121.697 119.950 0.085 0.000 2.577 99 F HA 0.438 4.963 4.527 -0.004 0.000 0.342 99 F C 1.534 177.380 175.800 0.076 0.000 1.479 99 F CA -0.145 57.903 58.000 0.080 0.000 1.110 99 F CB 0.578 39.641 39.000 0.105 0.000 1.306 99 F HN 0.123 nan 8.300 nan 0.000 0.554 100 T N -4.231 110.414 114.554 0.152 0.000 3.054 100 T HA 0.028 4.376 4.350 -0.005 0.000 0.259 100 T C 1.041 175.809 174.700 0.112 0.000 1.092 100 T CA 0.591 62.762 62.100 0.118 0.000 1.121 100 T CB -0.393 68.516 68.868 0.069 0.000 0.912 100 T HN 0.297 nan 8.240 nan 0.000 0.489 101 T N -0.122 114.500 114.554 0.115 0.000 2.882 101 T HA 0.513 4.860 4.350 -0.005 0.000 0.287 101 T C 1.444 176.209 174.700 0.108 0.000 1.014 101 T CA -0.820 61.338 62.100 0.097 0.000 1.049 101 T CB 0.775 69.693 68.868 0.084 0.000 1.001 101 T HN 0.098 nan 8.240 nan 0.000 0.525 102 I N 1.377 122.007 120.570 0.100 0.000 2.145 102 I HA -0.281 3.886 4.170 -0.005 0.000 0.244 102 I C 2.770 178.952 176.117 0.108 0.000 1.075 102 I CA 2.374 63.742 61.300 0.113 0.000 1.332 102 I CB -0.511 37.556 38.000 0.113 0.000 1.033 102 I HN 0.928 nan 8.210 nan 0.000 0.410 103 E N 1.324 121.580 120.200 0.093 0.000 2.107 103 E HA -0.210 4.137 4.350 -0.005 0.000 0.191 103 E C 2.053 178.695 176.600 0.070 0.000 0.982 103 E CA 1.017 57.467 56.400 0.082 0.000 0.809 103 E CB -0.290 29.452 29.700 0.069 0.000 0.756 103 E HN 0.359 nan 8.360 nan 0.000 0.459 104 K N 0.509 120.968 120.400 0.098 0.000 2.097 104 K HA -0.020 4.297 4.320 -0.005 0.000 0.206 104 K C 2.263 178.908 176.600 0.075 0.000 1.049 104 K CA 1.217 57.581 56.287 0.130 0.000 0.933 104 K CB -0.183 32.472 32.500 0.259 0.000 0.717 104 K HN 0.260 nan 8.250 nan 0.000 0.442 105 A N 0.726 123.604 122.820 0.097 0.000 2.014 105 A HA -0.061 4.256 4.320 -0.005 0.000 0.218 105 A C 2.035 179.558 177.584 -0.102 0.000 1.163 105 A CA 1.211 53.293 52.037 0.075 0.000 0.652 105 A CB -0.253 18.799 19.000 0.087 0.000 0.808 105 A HN 0.121 nan 8.150 nan 0.000 0.449 106 S N 0.064 115.702 115.700 -0.102 0.000 2.469 106 S HA -0.022 4.445 4.470 -0.005 0.000 0.238 106 S C 2.123 176.584 174.600 -0.231 0.000 0.998 106 S CA 0.819 58.907 58.200 -0.186 0.000 0.957 106 S CB -0.353 62.963 63.200 0.194 0.000 0.764 106 S HN 0.781 nan 8.310 nan 0.000 0.514 107 A N 1.575 124.261 122.820 -0.223 0.000 1.986 107 A HA -0.217 4.100 4.320 -0.005 0.000 0.220 107 A C 1.686 179.088 177.584 -0.304 0.000 1.171 107 A CA 1.460 53.337 52.037 -0.268 0.000 0.640 107 A CB -0.841 17.912 19.000 -0.412 0.000 0.811 107 A HN 0.603 nan 8.150 nan 0.000 0.451 108 H N -1.905 116.994 119.070 -0.285 0.000 2.518 108 H HA -0.089 4.464 4.556 -0.005 0.000 0.289 108 H C 1.439 176.709 175.328 -0.097 0.000 1.051 108 H CA 1.291 57.257 56.048 -0.137 0.000 1.280 108 H CB -0.202 29.383 29.762 -0.294 0.000 1.380 108 H HN 0.600 nan 8.280 nan 0.000 0.566 109 F N 1.354 121.371 119.950 0.112 0.000 2.325 109 F HA -0.043 4.482 4.527 -0.004 0.000 0.299 109 F C 2.256 178.088 175.800 0.054 0.000 1.090 109 F CA 0.474 58.511 58.000 0.061 0.000 1.392 109 F CB -0.240 38.773 39.000 0.021 0.000 1.053 109 F HN 0.009 nan 8.300 nan 0.000 0.521 110 K N -0.198 120.296 120.400 0.157 0.000 2.103 110 K HA -0.089 4.228 4.320 -0.005 0.000 0.207 110 K C 2.013 178.650 176.600 0.062 0.000 1.048 110 K CA 1.286 57.618 56.287 0.075 0.000 0.930 110 K CB -0.681 31.819 32.500 -0.001 0.000 0.716 110 K HN 0.320 nan 8.250 nan 0.000 0.444 111 G N -0.194 108.663 108.800 0.095 0.000 3.383 111 G HA2 0.268 4.225 3.960 -0.005 0.000 0.251 111 G HA3 0.268 4.225 3.960 -0.005 0.000 0.251 111 G C 0.593 175.604 174.900 0.184 0.000 1.203 111 G CA 0.144 45.287 45.100 0.071 0.000 0.852 111 G HN 0.356 nan 8.290 nan 0.000 0.531 112 G N -1.051 107.866 108.800 0.196 0.000 2.137 112 G HA2 0.122 4.079 3.960 -0.005 0.000 0.237 112 G HA3 0.122 4.079 3.960 -0.005 0.000 0.237 112 G C 0.529 175.553 174.900 0.206 0.000 1.002 112 G CA 0.101 45.309 45.100 0.179 0.000 0.702 112 G HN 1.335 nan 8.290 nan 0.000 0.515 113 A N -0.384 122.586 122.820 0.250 0.000 2.407 113 A HA 0.682 4.999 4.320 -0.005 0.000 0.248 113 A C 1.295 178.998 177.584 0.199 0.000 1.082 113 A CA 1.173 53.269 52.037 0.099 0.000 0.785 113 A CB 0.606 19.539 19.000 -0.112 0.000 1.020 113 A HN 0.550 nan 8.150 nan 0.000 0.489 114 K N 0.474 120.871 120.400 -0.004 0.000 2.078 114 K HA 0.049 4.366 4.320 -0.005 0.000 0.203 114 K C -0.054 176.514 176.600 -0.055 0.000 1.043 114 K CA 0.855 57.084 56.287 -0.097 0.000 0.960 114 K CB -0.006 32.348 32.500 -0.243 0.000 0.761 114 K HN 0.549 nan 8.250 nan 0.000 0.448 115 K N 1.159 121.406 120.400 -0.255 0.000 2.371 115 K HA 0.347 4.664 4.320 -0.005 0.000 0.251 115 K C -1.242 175.286 176.600 -0.120 0.000 0.934 115 K CA -0.748 55.448 56.287 -0.151 0.000 0.798 115 K CB 2.449 34.675 32.500 -0.456 0.000 1.204 115 K HN -0.085 nan 8.250 nan 0.000 0.427 116 V N 3.212 123.112 119.914 -0.023 0.000 2.513 116 V HA 0.480 4.597 4.120 -0.005 0.000 0.299 116 V C -0.300 175.776 176.094 -0.030 0.000 1.035 116 V CA -0.983 61.231 62.300 -0.143 0.000 0.889 116 V CB 1.570 33.260 31.823 -0.220 0.000 0.988 116 V HN 0.528 nan 8.190 nan 0.000 0.440 117 I N 5.456 126.001 120.570 -0.042 0.000 2.354 117 I HA 0.370 4.537 4.170 -0.005 0.000 0.286 117 I C -0.124 176.018 176.117 0.042 0.000 1.007 117 I CA -0.223 61.092 61.300 0.025 0.000 1.167 117 I CB 1.239 39.249 38.000 0.016 0.000 1.320 117 I HN 0.319 nan 8.210 nan 0.000 0.458 118 I N 4.706 125.327 120.570 0.085 0.000 2.556 118 I HA 0.073 4.240 4.170 -0.005 0.000 0.284 118 I C 1.189 177.396 176.117 0.150 0.000 1.114 118 I CA 0.161 61.528 61.300 0.111 0.000 1.418 118 I CB 0.712 38.783 38.000 0.119 0.000 1.394 118 I HN 0.676 nan 8.210 nan 0.000 0.552 119 S N 4.275 120.079 115.700 0.174 0.000 2.699 119 S HA 0.632 5.100 4.470 -0.005 0.000 0.251 119 S C 0.200 174.935 174.600 0.224 0.000 1.179 119 S CA -0.341 58.033 58.200 0.290 0.000 1.200 119 S CB -0.219 63.156 63.200 0.292 0.000 0.848 119 S HN 0.829 nan 8.310 nan 0.000 0.472 120 A N 0.834 123.757 122.820 0.172 0.000 2.601 120 A HA 0.807 5.124 4.320 -0.005 0.000 0.291 120 A C -3.310 174.333 177.584 0.098 0.000 1.075 120 A CA -1.737 50.353 52.037 0.089 0.000 0.671 120 A CB 0.235 19.265 19.000 0.049 0.000 1.277 120 A HN 0.277 nan 8.150 nan 0.000 0.417 121 P HA 0.284 nan 4.420 nan 0.000 0.269 121 P C -0.313 177.014 177.300 0.046 0.000 1.217 121 P CA 0.258 63.387 63.100 0.048 0.000 0.783 121 P CB 0.767 32.483 31.700 0.025 0.000 0.898 122 S N 0.442 116.165 115.700 0.038 0.000 2.548 122 S HA 0.575 5.042 4.470 -0.005 0.000 0.286 122 S C 0.898 175.514 174.600 0.027 0.000 1.098 122 S CA -0.244 57.982 58.200 0.044 0.000 0.930 122 S CB 1.017 64.253 63.200 0.061 0.000 1.070 122 S HN 0.352 nan 8.310 nan 0.000 0.480 123 A N 2.404 125.242 122.820 0.030 0.000 2.121 123 A HA 0.049 4.367 4.320 -0.005 0.000 0.218 123 A C 0.937 178.534 177.584 0.022 0.000 1.154 123 A CA 2.059 54.108 52.037 0.021 0.000 0.679 123 A CB -0.507 18.508 19.000 0.025 0.000 0.795 123 A HN 0.939 nan 8.150 nan 0.000 0.458 124 D N -3.391 117.028 120.400 0.032 0.000 2.215 124 D HA 0.258 4.895 4.640 -0.005 0.000 0.436 124 D C 0.452 176.782 176.300 0.049 0.000 1.007 124 D CA 0.295 54.316 54.000 0.036 0.000 0.958 124 D CB -0.803 40.022 40.800 0.042 0.000 1.469 124 D HN 0.313 nan 8.370 nan 0.000 0.496 125 A N 1.903 124.762 122.820 0.064 0.000 2.401 125 A HA 0.548 4.865 4.320 -0.005 0.000 0.259 125 A C -2.207 175.414 177.584 0.061 0.000 1.103 125 A CA -1.023 51.070 52.037 0.092 0.000 0.789 125 A CB -0.020 19.050 19.000 0.116 0.000 1.035 125 A HN 0.062 nan 8.150 nan 0.000 0.491 126 P HA 0.061 nan 4.420 nan 0.000 0.264 126 P C -0.562 176.604 177.300 -0.223 0.000 1.193 126 P CA 0.658 63.721 63.100 -0.061 0.000 0.763 126 P CB 0.368 32.118 31.700 0.084 0.000 0.810 127 M N 3.489 122.845 119.600 -0.407 0.000 2.233 127 M HA 0.412 4.889 4.480 -0.005 0.000 0.355 127 M C -0.291 175.543 176.300 -0.777 0.000 1.191 127 M CA -0.145 54.932 55.300 -0.371 0.000 1.101 127 M CB 0.543 33.042 32.600 -0.169 0.000 1.592 127 M HN 0.190 nan 8.290 nan 0.000 0.461 128 F N 1.086 121.054 119.950 0.030 0.000 2.563 128 F HA 0.675 5.199 4.527 -0.005 0.000 0.316 128 F C -0.411 175.376 175.800 -0.022 0.000 1.076 128 F CA -0.929 57.072 58.000 0.002 0.000 0.921 128 F CB 1.885 40.878 39.000 -0.012 0.000 1.209 128 F HN 0.137 nan 8.300 nan 0.000 0.462 129 V N 1.788 121.763 119.914 0.101 0.000 2.525 129 V HA 0.252 4.369 4.120 -0.005 0.000 0.299 129 V C -0.551 175.559 176.094 0.027 0.000 1.034 129 V CA -1.131 61.192 62.300 0.039 0.000 0.863 129 V CB 1.577 33.406 31.823 0.010 0.000 0.999 129 V HN 0.902 nan 8.190 nan 0.000 0.423 130 C N 4.059 123.351 119.300 -0.013 0.000 2.642 130 C HA 0.469 4.926 4.460 -0.005 0.000 0.420 130 C C 1.748 176.722 174.990 -0.027 0.000 1.349 130 C CA 1.226 60.218 59.018 -0.045 0.000 1.821 130 C CB -0.543 27.159 27.740 -0.064 0.000 2.637 130 C HN 1.423 nan 8.230 nan 0.000 0.605 131 G N 2.114 110.894 108.800 -0.034 0.000 2.225 131 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.254 131 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.254 131 G C 0.381 175.277 174.900 -0.007 0.000 0.988 131 G CA 0.485 45.575 45.100 -0.018 0.000 0.625 131 G HN 0.644 nan 8.290 nan 0.000 0.527 132 V N 0.590 120.505 119.914 0.002 0.000 2.950 132 V HA 0.235 4.352 4.120 -0.005 0.000 0.231 132 V C 1.411 177.523 176.094 0.029 0.000 1.205 132 V CA 1.609 63.916 62.300 0.012 0.000 1.239 132 V CB 0.410 32.238 31.823 0.008 0.000 1.050 132 V HN 0.664 nan 8.190 nan 0.000 0.498 133 N N -0.370 118.366 118.700 0.061 0.000 2.387 133 N HA 0.177 4.914 4.740 -0.005 0.000 0.259 133 N C 0.881 176.529 175.510 0.231 0.000 1.369 133 N CA -0.080 53.038 53.050 0.114 0.000 0.867 133 N CB -0.128 38.407 38.487 0.081 0.000 1.341 133 N HN 0.358 nan 8.380 nan 0.000 0.495 134 L N 0.335 121.613 121.223 0.092 0.000 2.187 134 L HA -0.055 4.282 4.340 -0.005 0.000 0.213 134 L C 1.588 178.452 176.870 -0.011 0.000 1.100 134 L CA 1.136 55.919 54.840 -0.095 0.000 0.765 134 L CB -0.116 41.613 42.059 -0.550 0.000 0.904 134 L HN 0.119 nan 8.230 nan 0.000 0.437 135 E N 0.223 120.465 120.200 0.070 0.000 2.478 135 E HA -0.159 4.188 4.350 -0.005 0.000 0.198 135 E C 1.714 178.408 176.600 0.156 0.000 1.046 135 E CA 0.694 57.172 56.400 0.130 0.000 0.870 135 E CB -0.042 29.712 29.700 0.091 0.000 0.818 135 E HN 0.371 nan 8.360 nan 0.000 0.527 136 K N 0.042 120.580 120.400 0.230 0.000 2.459 136 K HA -0.045 4.272 4.320 -0.005 0.000 0.193 136 K C 0.352 177.135 176.600 0.305 0.000 1.030 136 K CA -0.099 56.349 56.287 0.268 0.000 1.026 136 K CB -0.183 32.485 32.500 0.281 0.000 0.809 136 K HN 0.054 nan 8.250 nan 0.000 0.504 137 Y N 1.548 121.904 120.300 0.095 0.000 2.650 137 Y HA 0.062 4.610 4.550 -0.004 0.000 0.342 137 Y C 0.020 175.911 175.900 -0.015 0.000 1.110 137 Y CA -0.860 57.135 58.100 -0.176 0.000 1.438 137 Y CB 0.178 38.338 38.460 -0.501 0.000 1.181 137 Y HN -0.145 nan 8.280 nan 0.000 0.526 138 S N 6.237 121.559 115.700 -0.630 0.000 2.513 138 S HA 0.147 4.614 4.470 -0.005 0.000 0.276 138 S C 1.345 175.416 174.600 -0.882 0.000 1.254 138 S CA -0.672 57.196 58.200 -0.554 0.000 1.053 138 S CB 0.706 63.773 63.200 -0.223 0.000 0.958 138 S HN 0.967 nan 8.310 nan 0.000 0.491 139 K N 2.994 123.046 120.400 -0.581 0.000 2.242 139 K HA -0.216 4.101 4.320 -0.005 0.000 0.206 139 K C 0.754 177.253 176.600 -0.170 0.000 1.045 139 K CA 2.380 58.487 56.287 -0.301 0.000 0.930 139 K CB -0.339 32.075 32.500 -0.142 0.000 0.726 139 K HN 0.894 nan 8.250 nan 0.000 0.462 140 D N -0.742 119.562 120.400 -0.160 0.000 2.340 140 D HA -0.016 4.621 4.640 -0.005 0.000 0.220 140 D C 0.107 176.376 176.300 -0.052 0.000 1.039 140 D CA 0.116 54.063 54.000 -0.088 0.000 0.866 140 D CB -0.035 40.722 40.800 -0.072 0.000 0.913 140 D HN 0.113 nan 8.370 nan 0.000 0.523 141 M N 0.947 120.519 119.600 -0.047 0.000 2.220 141 M HA 0.197 4.674 4.480 -0.005 0.000 0.343 141 M C 0.902 177.281 176.300 0.132 0.000 1.470 141 M CA -0.058 55.288 55.300 0.077 0.000 1.161 141 M CB 1.289 33.987 32.600 0.164 0.000 1.737 141 M HN -0.136 nan 8.290 nan 0.000 0.464 142 K N 1.734 122.195 120.400 0.101 0.000 2.211 142 K HA 0.127 4.444 4.320 -0.005 0.000 0.201 142 K C -0.168 176.605 176.600 0.289 0.000 1.052 142 K CA 0.651 57.014 56.287 0.127 0.000 0.973 142 K CB 0.563 33.035 32.500 -0.047 0.000 0.766 142 K HN 0.421 nan 8.250 nan 0.000 0.466 143 V N 2.762 122.833 119.914 0.261 0.000 2.378 143 V HA 0.239 4.356 4.120 -0.005 0.000 0.288 143 V C -0.248 175.980 176.094 0.223 0.000 1.016 143 V CA -0.873 61.562 62.300 0.225 0.000 0.840 143 V CB 1.326 33.271 31.823 0.203 0.000 0.994 143 V HN -0.008 nan 8.190 nan 0.000 0.431 144 V N 2.148 122.194 119.914 0.221 0.000 3.103 144 V HA 0.947 5.064 4.120 -0.005 0.000 0.318 144 V C -0.217 176.011 176.094 0.223 0.000 1.114 144 V CA -0.576 61.904 62.300 0.300 0.000 1.020 144 V CB 2.209 34.262 31.823 0.384 0.000 1.085 144 V HN 0.776 nan 8.190 nan 0.000 0.446 145 S N 0.545 116.390 115.700 0.243 0.000 2.526 145 S HA 0.485 4.952 4.470 -0.005 0.000 0.293 145 S C -0.036 174.675 174.600 0.184 0.000 1.092 145 S CA -0.500 57.800 58.200 0.166 0.000 0.980 145 S CB 1.512 64.774 63.200 0.103 0.000 1.048 145 S HN 0.986 nan 8.310 nan 0.000 0.483 146 N N 2.697 121.494 118.700 0.162 0.000 2.276 146 N HA 0.465 5.203 4.740 -0.005 0.000 0.212 146 N C 0.546 176.166 175.510 0.184 0.000 1.127 146 N CA 0.738 53.859 53.050 0.118 0.000 0.834 146 N CB -0.057 38.412 38.487 -0.030 0.000 1.014 146 N HN 1.004 nan 8.380 nan 0.000 0.491 147 A N -0.734 122.188 122.820 0.170 0.000 5.949 147 A HA -0.191 4.126 4.320 -0.005 0.000 0.275 147 A C 0.425 178.157 177.584 0.246 0.000 2.055 147 A CA 0.789 52.917 52.037 0.151 0.000 0.713 147 A CB -2.060 16.994 19.000 0.090 0.000 1.146 147 A HN 0.762 nan 8.150 nan 0.000 0.370 151 T N 3.097 117.623 114.554 -0.046 0.000 2.720 151 T HA -0.102 4.245 4.350 -0.005 0.000 0.268 151 T C 1.777 176.447 174.700 -0.050 0.000 1.037 151 T CA 1.309 63.387 62.100 -0.037 0.000 1.144 151 T CB -0.348 68.524 68.868 0.007 0.000 0.864 151 T HN 0.327 nan 8.240 nan 0.000 0.444 152 N N 0.335 119.026 118.700 -0.014 0.000 2.381 152 N HA -0.080 4.657 4.740 -0.005 0.000 0.182 152 N C 2.091 177.547 175.510 -0.091 0.000 1.025 152 N CA 0.790 53.835 53.050 -0.009 0.000 0.888 152 N CB -0.278 38.262 38.487 0.088 0.000 0.965 152 N HN 0.416 nan 8.380 nan 0.000 0.438 153 C N 0.439 119.581 119.300 -0.264 0.000 2.505 153 C HA 0.166 4.623 4.460 -0.005 0.000 0.279 153 C C 2.612 177.489 174.990 -0.187 0.000 1.316 153 C CA -0.126 58.696 59.018 -0.327 0.000 1.720 153 C CB -1.117 26.099 27.740 -0.873 0.000 2.050 153 C HN 0.363 nan 8.230 nan 0.000 0.493 154 L N 1.047 122.162 121.223 -0.180 0.000 2.072 154 L HA 0.040 4.377 4.340 -0.005 0.000 0.205 154 L C 2.868 179.708 176.870 -0.049 0.000 1.079 154 L CA 1.781 56.562 54.840 -0.097 0.000 0.752 154 L CB -0.761 41.246 42.059 -0.086 0.000 0.906 154 L HN 0.448 nan 8.230 nan 0.000 0.436 155 A N 0.620 123.412 122.820 -0.047 0.000 1.877 155 A HA -0.141 4.176 4.320 -0.005 0.000 0.216 155 A C -0.214 177.365 177.584 -0.009 0.000 1.186 155 A CA 1.582 53.604 52.037 -0.025 0.000 0.620 155 A CB -1.820 17.166 19.000 -0.024 0.000 0.822 155 A HN 0.350 nan 8.150 nan 0.000 0.443 156 P HA -0.129 nan 4.420 nan 0.000 0.215 156 P C 1.664 178.975 177.300 0.018 0.000 1.157 156 P CA 1.368 64.473 63.100 0.007 0.000 0.874 156 P CB -0.088 31.619 31.700 0.013 0.000 0.790 157 V N -0.375 119.556 119.914 0.027 0.000 2.453 157 V HA -0.195 3.922 4.120 -0.005 0.000 0.247 157 V C 2.373 178.498 176.094 0.052 0.000 1.048 157 V CA 2.128 64.460 62.300 0.053 0.000 1.049 157 V CB -1.531 30.343 31.823 0.085 0.000 0.672 157 V HN 0.080 nan 8.190 nan 0.000 0.457 158 A N -0.356 122.485 122.820 0.036 0.000 1.898 158 A HA -0.237 4.081 4.320 -0.005 0.000 0.216 158 A C 2.293 179.912 177.584 0.059 0.000 1.181 158 A CA 2.026 54.086 52.037 0.039 0.000 0.620 158 A CB -0.467 18.535 19.000 0.003 0.000 0.819 158 A HN 0.517 nan 8.150 nan 0.000 0.442 159 K N -0.122 120.302 120.400 0.041 0.000 2.020 159 K HA -0.164 4.154 4.320 -0.005 0.000 0.212 159 K C 1.839 178.461 176.600 0.037 0.000 1.050 159 K CA 2.063 58.379 56.287 0.048 0.000 0.929 159 K CB -0.386 32.127 32.500 0.021 0.000 0.714 159 K HN 0.223 nan 8.250 nan 0.000 0.443 160 V N 1.750 121.671 119.914 0.012 0.000 2.261 160 V HA -0.275 3.842 4.120 -0.005 0.000 0.246 160 V C 2.415 178.499 176.094 -0.017 0.000 1.047 160 V CA 1.850 64.133 62.300 -0.028 0.000 1.015 160 V CB -0.446 31.353 31.823 -0.040 0.000 0.642 160 V HN 0.331 nan 8.190 nan 0.000 0.446 161 L N -0.714 120.562 121.223 0.089 0.000 2.012 161 L HA -0.239 4.098 4.340 -0.005 0.000 0.210 161 L C 2.639 179.620 176.870 0.185 0.000 1.073 161 L CA 2.081 57.054 54.840 0.220 0.000 0.748 161 L CB -0.826 41.372 42.059 0.230 0.000 0.891 161 L HN 0.421 nan 8.230 nan 0.000 0.431 162 H N 0.321 119.409 119.070 0.030 0.000 2.326 162 H HA -0.152 4.401 4.556 -0.005 0.000 0.301 162 H C 2.171 177.470 175.328 -0.049 0.000 1.081 162 H CA 1.830 57.884 56.048 0.010 0.000 1.334 162 H CB 0.085 29.851 29.762 0.007 0.000 1.385 162 H HN 0.283 nan 8.280 nan 0.000 0.504 163 E N -0.576 119.555 120.200 -0.115 0.000 2.118 163 E HA -0.171 4.176 4.350 -0.005 0.000 0.195 163 E C 1.726 178.143 176.600 -0.306 0.000 0.992 163 E CA 1.488 57.757 56.400 -0.218 0.000 0.804 163 E CB 0.015 29.621 29.700 -0.157 0.000 0.741 163 E HN 0.571 nan 8.360 nan 0.000 0.458 164 N N -1.146 117.285 118.700 -0.449 0.000 2.336 164 N HA 0.003 4.740 4.740 -0.005 0.000 0.177 164 N C 0.642 175.680 175.510 -0.787 0.000 1.018 164 N CA 0.804 53.371 53.050 -0.805 0.000 0.878 164 N CB 0.298 37.915 38.487 -1.451 0.000 0.997 164 N HN 0.069 nan 8.380 nan 0.000 0.433 165 F N -0.259 119.674 119.950 -0.027 0.000 2.880 165 F HA 0.335 4.859 4.527 -0.005 0.000 0.346 165 F C -0.300 175.511 175.800 0.018 0.000 1.054 165 F CA -0.451 57.550 58.000 0.001 0.000 1.151 165 F CB 0.137 39.151 39.000 0.023 0.000 1.066 165 F HN -0.193 nan 8.300 nan 0.000 0.566 166 E N 1.652 121.923 120.200 0.118 0.000 7.524 166 E HA -0.189 4.158 4.350 -0.005 0.000 0.404 166 E C -1.001 175.787 176.600 0.313 0.000 0.526 166 E CA -0.022 56.479 56.400 0.168 0.000 0.977 166 E CB -0.307 29.443 29.700 0.084 0.000 0.947 166 E HN 0.289 nan 8.360 nan 0.000 0.263 167 I N 6.032 126.878 120.570 0.460 0.000 2.325 167 I HA 0.072 4.239 4.170 -0.005 0.000 0.291 167 I C 1.454 177.654 176.117 0.137 0.000 1.019 167 I CA -0.545 60.876 61.300 0.202 0.000 1.302 167 I CB 1.221 39.262 38.000 0.067 0.000 1.401 167 I HN 0.418 nan 8.210 nan 0.000 0.485 168 V N 5.647 125.632 119.914 0.119 0.000 2.374 168 V HA -0.002 4.115 4.120 -0.005 0.000 0.241 168 V C 0.587 176.716 176.094 0.058 0.000 1.034 168 V CA 1.153 63.505 62.300 0.087 0.000 1.037 168 V CB -0.373 31.501 31.823 0.085 0.000 0.682 168 V HN 0.891 nan 8.190 nan 0.000 0.463 169 E N -1.032 119.210 120.200 0.071 0.000 2.390 169 E HA 0.620 4.967 4.350 -0.005 0.000 0.280 169 E C -0.656 175.987 176.600 0.072 0.000 0.992 169 E CA -0.603 55.829 56.400 0.053 0.000 0.790 169 E CB 2.146 31.875 29.700 0.048 0.000 1.248 169 E HN 0.166 nan 8.360 nan 0.000 0.447 170 G N 0.952 109.780 108.800 0.047 0.000 2.690 170 G HA2 0.612 4.569 3.960 -0.005 0.000 0.293 170 G HA3 0.612 4.569 3.960 -0.005 0.000 0.293 170 G C -1.605 173.313 174.900 0.030 0.000 1.399 170 G CA -0.851 44.277 45.100 0.047 0.000 0.890 170 G HN 0.362 nan 8.290 nan 0.000 0.485 171 L N 1.557 122.796 121.223 0.026 0.000 2.410 171 L HA 0.654 4.991 4.340 -0.005 0.000 0.270 171 L C -0.301 176.567 176.870 -0.003 0.000 0.983 171 L CA -0.763 54.085 54.840 0.013 0.000 0.822 171 L CB 2.434 44.511 42.059 0.030 0.000 1.285 171 L HN 0.467 nan 8.230 nan 0.000 0.409 172 M N 1.998 121.591 119.600 -0.011 0.000 2.535 172 M HA 0.556 5.033 4.480 -0.005 0.000 0.314 172 M C -1.375 174.917 176.300 -0.014 0.000 1.153 172 M CA -0.117 55.174 55.300 -0.015 0.000 0.924 172 M CB 2.386 34.976 32.600 -0.018 0.000 1.710 172 M HN 0.513 nan 8.290 nan 0.000 0.451 173 T N 1.989 116.544 114.554 0.001 0.000 2.841 173 T HA 0.394 4.741 4.350 -0.005 0.000 0.283 173 T C -0.659 174.070 174.700 0.048 0.000 1.000 173 T CA -0.327 61.784 62.100 0.018 0.000 0.977 173 T CB 1.512 70.432 68.868 0.086 0.000 0.979 173 T HN 0.706 nan 8.240 nan 0.000 0.446 174 T N 2.367 116.966 114.554 0.076 0.000 2.794 174 T HA 0.505 4.852 4.350 -0.005 0.000 0.280 174 T C -0.466 174.344 174.700 0.183 0.000 0.987 174 T CA -0.550 61.638 62.100 0.147 0.000 0.993 174 T CB 0.370 69.385 68.868 0.245 0.000 0.939 174 T HN 0.307 nan 8.240 nan 0.000 0.449 175 V N 7.534 127.536 119.914 0.147 0.000 2.334 175 V HA 0.334 4.451 4.120 -0.005 0.000 0.267 175 V C 0.118 176.291 176.094 0.133 0.000 1.040 175 V CA -0.701 61.698 62.300 0.164 0.000 0.866 175 V CB 0.226 32.095 31.823 0.076 0.000 1.019 175 V HN 0.826 nan 8.190 nan 0.000 0.468 176 H N 4.097 123.206 119.070 0.065 0.000 2.489 176 H HA 0.699 5.249 4.556 -0.009 0.000 0.343 176 H C 0.093 175.432 175.328 0.018 0.000 1.086 176 H CA -0.196 55.866 56.048 0.024 0.000 1.198 176 H CB 2.026 31.820 29.762 0.052 0.000 1.490 176 H HN 0.690 nan 8.280 nan 0.000 0.504 177 A N 3.786 126.636 122.820 0.050 0.000 2.409 177 A HA 0.307 4.624 4.320 -0.005 0.000 0.246 177 A C 0.490 178.187 177.584 0.188 0.000 1.099 177 A CA 0.132 52.219 52.037 0.082 0.000 0.789 177 A CB -0.217 18.772 19.000 -0.019 0.000 1.053 177 A HN 0.617 nan 8.150 nan 0.000 0.503 178 V N -0.898 119.079 119.914 0.105 0.000 3.003 178 V HA 0.669 4.786 4.120 -0.005 0.000 0.305 178 V C 0.395 176.543 176.094 0.091 0.000 1.078 178 V CA 0.271 62.626 62.300 0.091 0.000 1.083 178 V CB 0.597 32.450 31.823 0.050 0.000 1.039 178 V HN 1.397 nan 8.190 nan 0.000 0.481 179 T N -0.331 114.266 114.554 0.072 0.000 2.831 179 T HA 0.753 5.100 4.350 -0.005 0.000 0.287 179 T C 0.937 175.655 174.700 0.031 0.000 1.070 179 T CA -0.282 61.853 62.100 0.060 0.000 1.010 179 T CB 1.475 70.387 68.868 0.075 0.000 1.264 179 T HN 1.336 nan 8.240 nan 0.000 0.532 180 A N 0.469 123.303 122.820 0.024 0.000 2.067 180 A HA 0.063 4.381 4.320 -0.005 0.000 0.219 180 A C 2.223 179.809 177.584 0.003 0.000 1.158 180 A CA 1.852 53.897 52.037 0.013 0.000 0.661 180 A CB -1.541 17.466 19.000 0.012 0.000 0.801 180 A HN 1.109 nan 8.150 nan 0.000 0.452 181 T N -2.529 112.025 114.554 0.001 0.000 3.113 181 T HA 0.110 4.457 4.350 -0.005 0.000 0.256 181 T C 0.848 175.547 174.700 -0.002 0.000 1.131 181 T CA 0.170 62.267 62.100 -0.006 0.000 1.074 181 T CB -0.154 68.707 68.868 -0.012 0.000 0.944 181 T HN 0.560 nan 8.240 nan 0.000 0.516 182 Q N 0.675 120.477 119.800 0.004 0.000 2.316 182 Q HA 0.426 4.763 4.340 -0.005 0.000 0.215 182 Q C -0.339 175.665 176.000 0.007 0.000 1.020 182 Q CA -0.601 55.206 55.803 0.008 0.000 0.970 182 Q CB 0.699 29.445 28.738 0.014 0.000 1.187 182 Q HN 0.123 nan 8.270 nan 0.000 0.546 183 K N 0.585 120.990 120.400 0.008 0.000 2.316 183 K HA 0.201 4.518 4.320 -0.005 0.000 0.251 183 K C 0.666 177.269 176.600 0.005 0.000 0.934 183 K CA -0.211 56.078 56.287 0.003 0.000 0.802 183 K CB 1.792 34.292 32.500 0.000 0.000 1.171 183 K HN 0.786 nan 8.250 nan 0.000 0.426 184 T N -2.416 112.140 114.554 0.003 0.000 2.951 184 T HA -0.002 4.345 4.350 -0.005 0.000 0.268 184 T C 1.147 175.848 174.700 0.002 0.000 1.073 184 T CA 0.650 62.752 62.100 0.004 0.000 1.134 184 T CB -0.286 68.584 68.868 0.004 0.000 0.884 184 T HN 0.404 nan 8.240 nan 0.000 0.479 185 V N -2.224 117.689 119.914 -0.002 0.000 3.159 185 V HA 0.566 4.683 4.120 -0.005 0.000 0.308 185 V C -1.648 174.441 176.094 -0.008 0.000 1.190 185 V CA -1.661 60.636 62.300 -0.004 0.000 1.037 185 V CB 1.652 33.471 31.823 -0.007 0.000 1.060 185 V HN -0.075 nan 8.190 nan 0.000 0.437 186 D N 2.007 122.400 120.400 -0.011 0.000 2.502 186 D HA 0.493 5.130 4.640 -0.005 0.000 0.249 186 D C 0.425 176.707 176.300 -0.029 0.000 1.188 186 D CA 1.801 55.791 54.000 -0.018 0.000 0.890 186 D CB 0.716 41.502 40.800 -0.023 0.000 1.140 186 D HN 1.174 nan 8.370 nan 0.000 0.505 187 G N 1.828 110.610 108.800 -0.030 0.000 2.727 187 G HA2 0.575 4.532 3.960 -0.005 0.000 0.289 187 G HA3 0.575 4.532 3.960 -0.005 0.000 0.289 187 G C -2.967 171.904 174.900 -0.047 0.000 1.418 187 G CA -1.192 43.885 45.100 -0.038 0.000 0.818 187 G HN 0.152 nan 8.290 nan 0.000 0.486 188 P HA 0.372 nan 4.420 nan 0.000 0.276 188 P C -0.582 176.710 177.300 -0.015 0.000 1.253 188 P CA 0.015 63.082 63.100 -0.055 0.000 0.766 188 P CB 1.531 33.202 31.700 -0.048 0.000 0.845 189 S N 2.400 118.107 115.700 0.013 0.000 2.279 189 S HA 0.488 4.955 4.470 -0.005 0.000 0.176 189 S C 1.074 175.771 174.600 0.162 0.000 1.554 189 S CA -0.210 58.031 58.200 0.068 0.000 1.242 189 S CB -0.220 63.024 63.200 0.074 0.000 1.163 189 S HN 0.353 nan 8.310 nan 0.000 0.449 190 A N 3.654 126.559 122.820 0.142 0.000 1.969 190 A HA 0.040 4.357 4.320 -0.005 0.000 0.218 190 A C 1.876 179.647 177.584 0.312 0.000 1.169 190 A CA 1.294 53.480 52.037 0.250 0.000 0.635 190 A CB -0.274 18.816 19.000 0.150 0.000 0.810 190 A HN 0.607 nan 8.150 nan 0.000 0.445 191 K N -0.398 120.097 120.400 0.158 0.000 2.418 191 K HA 0.046 4.363 4.320 -0.005 0.000 0.195 191 K C -0.358 176.269 176.600 0.045 0.000 1.035 191 K CA 0.828 57.159 56.287 0.074 0.000 1.003 191 K CB 0.223 32.743 32.500 0.035 0.000 0.793 191 K HN 0.424 nan 8.250 nan 0.000 0.494 192 D N -1.249 119.225 120.400 0.123 0.000 2.411 192 D HA 0.056 4.693 4.640 -0.005 0.000 0.239 192 D C -0.110 176.325 176.300 0.225 0.000 1.307 192 D CA -0.422 53.627 54.000 0.083 0.000 0.930 192 D CB -0.117 40.705 40.800 0.036 0.000 1.395 192 D HN -0.182 nan 8.370 nan 0.000 0.536 193 W N 2.241 123.532 121.300 -0.015 0.000 2.335 193 W HA -0.049 4.607 4.660 -0.007 0.000 0.311 193 W C 1.977 178.492 176.519 -0.008 0.000 1.213 193 W CA 0.599 57.938 57.345 -0.010 0.000 1.274 193 W CB -0.664 28.791 29.460 -0.008 0.000 1.148 193 W HN 0.420 nan 8.180 nan 0.000 0.498 194 R N -0.570 120.059 120.500 0.216 0.000 2.105 194 R HA -0.098 4.239 4.340 -0.005 0.000 0.239 194 R C 2.462 178.814 176.300 0.086 0.000 1.135 194 R CA 1.534 57.708 56.100 0.122 0.000 0.967 194 R CB -1.180 29.167 30.300 0.079 0.000 0.861 194 R HN 0.215 nan 8.270 nan 0.000 0.442 195 G N -0.415 108.431 108.800 0.076 0.000 2.598 195 G HA2 -0.105 3.852 3.960 -0.005 0.000 0.215 195 G HA3 -0.105 3.852 3.960 -0.005 0.000 0.215 195 G C 1.248 176.174 174.900 0.043 0.000 1.131 195 G CA 0.502 45.628 45.100 0.044 0.000 0.785 195 G HN 0.443 nan 8.290 nan 0.000 0.539 196 G N 0.084 108.918 108.800 0.057 0.000 2.712 196 G HA2 0.047 4.004 3.960 -0.005 0.000 0.212 196 G HA3 0.047 4.004 3.960 -0.005 0.000 0.212 196 G C 0.971 175.880 174.900 0.015 0.000 1.142 196 G CA -0.426 44.691 45.100 0.028 0.000 0.789 196 G HN 0.168 nan 8.290 nan 0.000 0.535 197 R N 0.602 121.118 120.500 0.027 0.000 2.582 197 R HA 0.270 4.607 4.340 -0.005 0.000 0.271 197 R C 0.762 177.073 176.300 0.017 0.000 1.078 197 R CA -0.427 55.684 56.100 0.019 0.000 1.127 197 R CB 0.011 30.330 30.300 0.031 0.000 1.038 197 R HN 0.065 nan 8.270 nan 0.000 0.500 198 G N 0.585 109.391 108.800 0.011 0.000 2.192 198 G HA2 0.137 4.094 3.960 -0.005 0.000 0.258 198 G HA3 0.137 4.094 3.960 -0.005 0.000 0.258 198 G C 1.053 175.962 174.900 0.016 0.000 1.185 198 G CA 0.320 45.425 45.100 0.010 0.000 0.976 198 G HN 0.682 nan 8.290 nan 0.000 0.446 199 A N 3.279 126.109 122.820 0.016 0.000 1.933 199 A HA 0.133 4.450 4.320 -0.005 0.000 0.218 199 A C 2.657 180.253 177.584 0.021 0.000 1.175 199 A CA 2.188 54.238 52.037 0.022 0.000 0.628 199 A CB -0.312 18.701 19.000 0.021 0.000 0.814 199 A HN 1.302 nan 8.150 nan 0.000 0.444 200 A N -1.390 121.438 122.820 0.014 0.000 2.167 200 A HA 0.030 4.347 4.320 -0.005 0.000 0.214 200 A C 1.905 179.494 177.584 0.010 0.000 1.151 200 A CA 1.150 53.194 52.037 0.011 0.000 0.735 200 A CB -0.238 18.765 19.000 0.006 0.000 0.802 200 A HN 0.635 nan 8.150 nan 0.000 0.467 201 Q N -0.554 119.252 119.800 0.011 0.000 2.396 201 Q HA 0.147 4.484 4.340 -0.005 0.000 0.209 201 Q C -0.544 175.463 176.000 0.011 0.000 0.906 201 Q CA 0.104 55.912 55.803 0.008 0.000 0.927 201 Q CB 0.426 29.168 28.738 0.007 0.000 1.069 201 Q HN 0.468 nan 8.270 nan 0.000 0.523 202 N N 0.188 118.899 118.700 0.019 0.000 2.225 202 N HA 0.351 5.088 4.740 -0.005 0.000 0.298 202 N C -1.130 174.401 175.510 0.035 0.000 1.076 202 N CA -0.456 52.610 53.050 0.026 0.000 0.792 202 N CB 1.963 40.471 38.487 0.034 0.000 1.498 202 N HN -0.009 nan 8.380 nan 0.000 0.474 203 I N 2.294 122.882 120.570 0.029 0.000 2.471 203 I HA 0.263 4.430 4.170 -0.005 0.000 0.286 203 I C 0.167 176.353 176.117 0.115 0.000 1.079 203 I CA 0.109 61.440 61.300 0.052 0.000 1.398 203 I CB 0.381 38.361 38.000 -0.033 0.000 1.403 203 I HN 0.246 nan 8.210 nan 0.000 0.530 204 I N 8.477 129.149 120.570 0.170 0.000 2.439 204 I HA 0.307 4.474 4.170 -0.005 0.000 0.283 204 I C -2.404 173.825 176.117 0.186 0.000 1.023 204 I CA -2.105 59.284 61.300 0.149 0.000 1.100 204 I CB 1.764 39.816 38.000 0.085 0.000 1.238 204 I HN 0.226 nan 8.210 nan 0.000 0.445 205 P HA 0.081 nan 4.420 nan 0.000 0.264 205 P C -0.476 176.773 177.300 -0.086 0.000 1.193 205 P CA 0.368 63.438 63.100 -0.050 0.000 0.763 205 P CB 0.824 32.504 31.700 -0.034 0.000 0.810 206 S N 1.076 116.677 115.700 -0.166 0.000 2.638 206 S HA 0.603 5.070 4.470 -0.005 0.000 0.274 206 S C -0.583 173.925 174.600 -0.153 0.000 1.157 206 S CA -0.573 57.550 58.200 -0.128 0.000 0.826 206 S CB 0.825 63.953 63.200 -0.120 0.000 1.139 206 S HN 0.441 nan 8.310 nan 0.000 0.474 207 S N 0.775 116.403 115.700 -0.120 0.000 2.632 207 S HA 0.668 5.135 4.470 -0.005 0.000 0.267 207 S C -0.070 174.469 174.600 -0.101 0.000 1.276 207 S CA -0.380 57.756 58.200 -0.107 0.000 0.998 207 S CB 1.305 64.454 63.200 -0.084 0.000 0.953 207 S HN 0.724 nan 8.310 nan 0.000 0.547 208 T N -0.430 114.080 114.554 -0.073 0.000 2.893 208 T HA 0.571 4.919 4.350 -0.005 0.000 0.293 208 T C 1.272 175.956 174.700 -0.027 0.000 1.027 208 T CA -0.108 61.967 62.100 -0.041 0.000 0.988 208 T CB 0.925 69.785 68.868 -0.014 0.000 1.043 208 T HN 0.799 nan 8.240 nan 0.000 0.461 209 G N 2.171 110.966 108.800 -0.009 0.000 2.422 209 G HA2 -0.055 3.902 3.960 -0.005 0.000 0.218 209 G HA3 -0.055 3.902 3.960 -0.005 0.000 0.218 209 G C 1.756 176.654 174.900 -0.004 0.000 1.146 209 G CA 0.992 46.090 45.100 -0.003 0.000 0.769 209 G HN 1.005 nan 8.290 nan 0.000 0.547 210 A N 1.158 123.979 122.820 0.001 0.000 2.032 210 A HA 0.171 4.488 4.320 -0.005 0.000 0.221 210 A C 2.777 180.348 177.584 -0.021 0.000 1.165 210 A CA 2.223 54.253 52.037 -0.012 0.000 0.645 210 A CB -0.655 18.336 19.000 -0.015 0.000 0.807 210 A HN 0.801 nan 8.150 nan 0.000 0.453 211 A N -0.671 122.135 122.820 -0.024 0.000 1.902 211 A HA -0.161 4.156 4.320 -0.005 0.000 0.217 211 A C 2.142 179.709 177.584 -0.029 0.000 1.181 211 A CA 2.002 54.021 52.037 -0.030 0.000 0.623 211 A CB -0.318 18.661 19.000 -0.036 0.000 0.818 211 A HN 0.547 nan 8.150 nan 0.000 0.443 212 K N -0.952 119.432 120.400 -0.026 0.000 2.020 212 K HA 0.203 4.520 4.320 -0.005 0.000 0.206 212 K C 2.356 178.939 176.600 -0.028 0.000 1.038 212 K CA 0.798 57.070 56.287 -0.026 0.000 0.947 212 K CB -0.291 32.195 32.500 -0.022 0.000 0.744 212 K HN 0.331 nan 8.250 nan 0.000 0.442 213 A N 0.850 123.654 122.820 -0.025 0.000 1.986 213 A HA -0.155 4.162 4.320 -0.005 0.000 0.220 213 A C 2.183 179.743 177.584 -0.040 0.000 1.171 213 A CA 1.666 53.685 52.037 -0.031 0.000 0.640 213 A CB -0.731 18.258 19.000 -0.018 0.000 0.811 213 A HN 0.142 nan 8.150 nan 0.000 0.451 214 V N -0.451 119.440 119.914 -0.038 0.000 2.667 214 V HA -0.104 4.013 4.120 -0.005 0.000 0.252 214 V C 2.613 178.678 176.094 -0.048 0.000 1.065 214 V CA 1.575 63.849 62.300 -0.043 0.000 1.083 214 V CB -1.049 30.749 31.823 -0.041 0.000 0.692 214 V HN 0.625 nan 8.190 nan 0.000 0.468 215 G N -0.374 108.398 108.800 -0.047 0.000 2.534 215 G HA2 -0.133 3.824 3.960 -0.005 0.000 0.217 215 G HA3 -0.133 3.824 3.960 -0.005 0.000 0.217 215 G C 1.609 176.481 174.900 -0.047 0.000 1.128 215 G CA 0.259 45.330 45.100 -0.047 0.000 0.784 215 G HN 0.475 nan 8.290 nan 0.000 0.542 216 K N -0.127 120.241 120.400 -0.053 0.000 2.166 216 K HA 0.123 4.440 4.320 -0.005 0.000 0.201 216 K C 2.385 178.937 176.600 -0.082 0.000 1.052 216 K CA 0.405 56.653 56.287 -0.065 0.000 0.969 216 K CB 0.079 32.535 32.500 -0.074 0.000 0.761 216 K HN 0.188 nan 8.250 nan 0.000 0.459 217 V N 1.588 121.454 119.914 -0.081 0.000 2.488 217 V HA -0.048 4.070 4.120 -0.005 0.000 0.246 217 V C 1.182 177.249 176.094 -0.046 0.000 1.046 217 V CA 1.086 63.336 62.300 -0.083 0.000 1.053 217 V CB -0.082 31.699 31.823 -0.071 0.000 0.679 217 V HN 0.190 nan 8.190 nan 0.000 0.458 218 I N 0.761 121.307 120.570 -0.039 0.000 2.555 218 I HA 0.228 4.395 4.170 -0.005 0.000 0.275 218 I C -1.952 174.145 176.117 -0.033 0.000 1.082 218 I CA -1.514 59.771 61.300 -0.025 0.000 1.167 218 I CB 1.774 39.758 38.000 -0.027 0.000 1.312 218 I HN 0.115 nan 8.210 nan 0.000 0.493 219 P HA -0.182 nan 4.420 nan 0.000 0.220 219 P C 1.262 178.551 177.300 -0.020 0.000 1.148 219 P CA 1.001 64.088 63.100 -0.021 0.000 0.803 219 P CB 0.112 31.805 31.700 -0.011 0.000 0.782 220 E N -0.649 119.546 120.200 -0.008 0.000 2.409 220 E HA -0.106 4.241 4.350 -0.005 0.000 0.198 220 E C 0.965 177.520 176.600 -0.075 0.000 1.024 220 E CA 0.883 57.283 56.400 -0.001 0.000 0.861 220 E CB -0.648 29.099 29.700 0.080 0.000 0.788 220 E HN 0.230 nan 8.360 nan 0.000 0.521 221 L N 1.596 122.749 121.223 -0.118 0.000 2.728 221 L HA 0.229 4.566 4.340 -0.005 0.000 0.238 221 L C 0.034 176.854 176.870 -0.083 0.000 1.143 221 L CA -0.275 54.473 54.840 -0.153 0.000 0.937 221 L CB -0.304 41.641 42.059 -0.191 0.000 1.225 221 L HN -0.054 nan 8.230 nan 0.000 0.507 222 D N -0.342 120.024 120.400 -0.056 0.000 2.443 222 D HA 0.346 4.984 4.640 -0.005 0.000 0.239 222 D C 1.538 177.818 176.300 -0.033 0.000 1.136 222 D CA 1.311 55.287 54.000 -0.040 0.000 0.879 222 D CB 0.827 41.609 40.800 -0.030 0.000 1.195 222 D HN 0.284 nan 8.370 nan 0.000 0.443 223 G N 3.421 112.204 108.800 -0.028 0.000 2.228 223 G HA2 -0.379 3.578 3.960 -0.005 0.000 0.270 223 G HA3 -0.379 3.578 3.960 -0.005 0.000 0.270 223 G C 0.961 175.848 174.900 -0.022 0.000 0.976 223 G CA 0.864 45.951 45.100 -0.022 0.000 0.636 223 G HN 0.595 nan 8.290 nan 0.000 0.542 224 K N -1.157 119.224 120.400 -0.032 0.000 2.358 224 K HA 0.547 4.864 4.320 -0.005 0.000 0.197 224 K C -0.167 176.420 176.600 -0.022 0.000 1.025 224 K CA -0.058 56.213 56.287 -0.026 0.000 1.104 224 K CB 0.798 33.271 32.500 -0.045 0.000 0.855 224 K HN 0.282 nan 8.250 nan 0.000 0.531 225 L N -0.064 121.143 121.223 -0.026 0.000 2.526 225 L HA 0.334 4.671 4.340 -0.005 0.000 0.263 225 L C -0.887 175.969 176.870 -0.022 0.000 0.943 225 L CA -0.105 54.722 54.840 -0.023 0.000 0.859 225 L CB 2.396 44.433 42.059 -0.037 0.000 1.313 225 L HN -0.111 nan 8.230 nan 0.000 0.406 226 T N 1.657 116.201 114.554 -0.018 0.000 2.671 226 T HA 0.955 5.302 4.350 -0.005 0.000 0.300 226 T C -0.781 173.903 174.700 -0.025 0.000 1.238 226 T CA 0.027 62.113 62.100 -0.024 0.000 1.020 226 T CB 1.679 70.533 68.868 -0.024 0.000 1.503 226 T HN 1.008 nan 8.240 nan 0.000 0.497 227 G N 0.385 109.163 108.800 -0.035 0.000 2.428 227 G HA2 0.585 4.542 3.960 -0.005 0.000 0.305 227 G HA3 0.585 4.542 3.960 -0.005 0.000 0.305 227 G C -1.494 173.364 174.900 -0.070 0.000 1.260 227 G CA -0.133 44.941 45.100 -0.044 0.000 0.853 227 G HN 1.061 nan 8.290 nan 0.000 0.480 228 M N -1.597 117.943 119.600 -0.099 0.000 2.843 228 M HA 0.912 5.389 4.480 -0.005 0.000 0.273 228 M C -0.938 175.255 176.300 -0.179 0.000 1.286 228 M CA -1.071 54.132 55.300 -0.162 0.000 0.807 228 M CB 1.858 34.313 32.600 -0.242 0.000 1.684 228 M HN 1.621 nan 8.290 nan 0.000 0.458 229 A N 0.678 123.352 122.820 -0.243 0.000 2.401 229 A HA 0.883 5.200 4.320 -0.005 0.000 0.310 229 A C -1.922 175.460 177.584 -0.337 0.000 1.075 229 A CA -0.526 51.408 52.037 -0.171 0.000 0.746 229 A CB 1.114 20.051 19.000 -0.105 0.000 1.277 229 A HN 0.663 nan 8.150 nan 0.000 0.425 230 F N 2.064 122.030 119.950 0.027 0.000 2.402 230 F HA 0.461 4.985 4.527 -0.006 0.000 0.355 230 F C 0.728 176.552 175.800 0.040 0.000 1.123 230 F CA -0.522 57.490 58.000 0.021 0.000 1.021 230 F CB 1.476 40.487 39.000 0.018 0.000 1.160 230 F HN 0.406 nan 8.300 nan 0.000 0.451 231 R N 2.972 123.583 120.500 0.184 0.000 2.340 231 R HA 0.517 4.854 4.340 -0.005 0.000 0.300 231 R C -0.437 175.945 176.300 0.138 0.000 1.069 231 R CA -0.349 55.834 56.100 0.138 0.000 0.984 231 R CB 0.950 31.287 30.300 0.061 0.000 1.003 231 R HN 0.540 nan 8.270 nan 0.000 0.459 232 V N 0.518 120.504 119.914 0.120 0.000 3.074 232 V HA 0.604 4.721 4.120 -0.005 0.000 0.314 232 V C -2.450 173.679 176.094 0.059 0.000 1.117 232 V CA -2.722 59.625 62.300 0.078 0.000 1.014 232 V CB 2.437 34.299 31.823 0.065 0.000 1.057 232 V HN 0.456 nan 8.190 nan 0.000 0.438 233 P HA 0.267 nan 4.420 nan 0.000 0.230 233 P C -0.344 176.969 177.300 0.023 0.000 1.791 233 P CA 0.287 63.404 63.100 0.028 0.000 1.020 233 P CB -0.509 31.201 31.700 0.017 0.000 1.977 234 T N -2.333 112.238 114.554 0.029 0.000 2.908 234 T HA 0.474 4.821 4.350 -0.005 0.000 0.290 234 T C -2.152 172.553 174.700 0.007 0.000 1.034 234 T CA -2.423 59.686 62.100 0.015 0.000 1.010 234 T CB 2.159 71.040 68.868 0.022 0.000 1.068 234 T HN -0.146 nan 8.240 nan 0.000 0.481 235 P HA 0.162 nan 4.420 nan 0.000 0.227 235 P C 0.015 177.299 177.300 -0.026 0.000 1.161 235 P CA 0.591 63.678 63.100 -0.022 0.000 0.788 235 P CB 0.078 31.750 31.700 -0.047 0.000 0.822 236 N N -1.753 116.927 118.700 -0.034 0.000 3.322 236 N HA 0.300 5.037 4.740 -0.005 0.000 0.233 236 N C -1.954 173.536 175.510 -0.034 0.000 1.399 236 N CA -0.340 52.690 53.050 -0.032 0.000 0.894 236 N CB 1.004 39.467 38.487 -0.039 0.000 1.440 236 N HN -0.278 nan 8.380 nan 0.000 0.503 237 V N 0.152 120.032 119.914 -0.057 0.000 3.264 237 V HA -0.078 4.039 4.120 -0.005 0.000 0.470 237 V C -0.611 175.400 176.094 -0.138 0.000 0.682 237 V CA 0.313 62.582 62.300 -0.053 0.000 2.011 237 V CB -1.514 30.350 31.823 0.068 0.000 2.470 237 V HN 0.790 nan 8.190 nan 0.000 0.498 238 S N 2.489 117.934 115.700 -0.426 0.000 2.745 238 S HA 0.929 5.396 4.470 -0.005 0.000 0.306 238 S C -0.486 173.929 174.600 -0.309 0.000 1.137 238 S CA -0.345 57.561 58.200 -0.490 0.000 0.900 238 S CB 2.582 65.209 63.200 -0.956 0.000 1.176 238 S HN 1.668 nan 8.310 nan 0.000 0.520 239 V N 1.419 121.243 119.914 -0.149 0.000 2.668 239 V HA 0.549 4.666 4.120 -0.005 0.000 0.304 239 V C -1.194 174.883 176.094 -0.028 0.000 1.071 239 V CA -0.491 61.677 62.300 -0.219 0.000 0.894 239 V CB 1.748 33.071 31.823 -0.833 0.000 1.008 239 V HN 0.675 nan 8.190 nan 0.000 0.425 240 V N 5.521 125.442 119.914 0.011 0.000 2.546 240 V HA 0.457 4.575 4.120 -0.005 0.000 0.284 240 V C -0.322 175.705 176.094 -0.111 0.000 1.050 240 V CA -0.068 62.221 62.300 -0.018 0.000 0.981 240 V CB 1.734 33.530 31.823 -0.045 0.000 0.990 240 V HN 0.960 nan 8.190 nan 0.000 0.474 241 D N 4.815 125.172 120.400 -0.071 0.000 2.462 241 D HA 0.364 5.001 4.640 -0.005 0.000 0.245 241 D C -1.216 175.052 176.300 -0.053 0.000 1.122 241 D CA -0.420 53.529 54.000 -0.085 0.000 0.864 241 D CB 1.549 42.307 40.800 -0.070 0.000 1.098 241 D HN 0.310 nan 8.370 nan 0.000 0.541 242 L N 3.500 124.691 121.223 -0.052 0.000 2.325 242 L HA 0.575 4.912 4.340 -0.005 0.000 0.281 242 L C -0.832 176.001 176.870 -0.062 0.000 1.004 242 L CA -0.141 54.677 54.840 -0.036 0.000 0.823 242 L CB 1.867 43.921 42.059 -0.008 0.000 1.236 242 L HN 0.254 nan 8.230 nan 0.000 0.415 243 T N 5.335 119.842 114.554 -0.078 0.000 2.758 243 T HA 0.673 5.020 4.350 -0.005 0.000 0.285 243 T C -0.522 174.110 174.700 -0.112 0.000 0.981 243 T CA -0.428 61.570 62.100 -0.171 0.000 0.965 243 T CB 1.014 69.767 68.868 -0.190 0.000 0.927 243 T HN 0.520 nan 8.240 nan 0.000 0.448 244 V N 1.641 121.474 119.914 -0.135 0.000 2.876 244 V HA 0.709 4.826 4.120 -0.005 0.000 0.312 244 V C -0.424 175.754 176.094 0.140 0.000 1.085 244 V CA -1.496 60.819 62.300 0.026 0.000 0.945 244 V CB 2.072 33.928 31.823 0.055 0.000 1.017 244 V HN 0.773 nan 8.190 nan 0.000 0.428 245 R N 2.576 123.227 120.500 0.250 0.000 2.295 245 R HA 0.754 5.091 4.340 -0.005 0.000 0.324 245 R C -1.217 175.193 176.300 0.182 0.000 0.968 245 R CA -0.558 55.725 56.100 0.305 0.000 0.837 245 R CB 1.174 31.620 30.300 0.244 0.000 1.133 245 R HN 0.873 nan 8.270 nan 0.000 0.450 246 L N 2.791 124.115 121.223 0.167 0.000 2.344 246 L HA 0.437 4.774 4.340 -0.005 0.000 0.272 246 L C 1.470 178.420 176.870 0.132 0.000 1.035 246 L CA -0.538 54.393 54.840 0.152 0.000 0.807 246 L CB 1.911 44.044 42.059 0.123 0.000 1.237 246 L HN 0.897 nan 8.230 nan 0.000 0.442 247 G N 0.974 109.861 108.800 0.145 0.000 2.408 247 G HA2 -0.054 3.903 3.960 -0.005 0.000 0.215 247 G HA3 -0.054 3.903 3.960 -0.005 0.000 0.215 247 G C 0.489 175.452 174.900 0.104 0.000 1.156 247 G CA 0.315 45.482 45.100 0.112 0.000 0.793 247 G HN 0.375 nan 8.290 nan 0.000 0.535 248 K N 1.187 121.672 120.400 0.142 0.000 2.182 248 K HA 0.402 4.719 4.320 -0.005 0.000 0.262 248 K C -0.328 176.340 176.600 0.113 0.000 0.957 248 K CA -0.345 56.023 56.287 0.136 0.000 0.842 248 K CB 1.742 34.365 32.500 0.205 0.000 1.099 248 K HN 0.156 nan 8.250 nan 0.000 0.438 249 E N 1.792 122.037 120.200 0.076 0.000 2.414 249 E HA 0.102 4.449 4.350 -0.005 0.000 0.263 249 E C -0.363 176.253 176.600 0.028 0.000 1.000 249 E CA 0.048 56.474 56.400 0.044 0.000 0.914 249 E CB 0.224 29.948 29.700 0.039 0.000 0.948 249 E HN 0.678 nan 8.360 nan 0.000 0.444 250 C N 0.443 119.717 119.300 -0.043 0.000 3.311 250 C HA 0.675 5.132 4.460 -0.005 0.000 0.325 250 C C 0.059 174.997 174.990 -0.086 0.000 1.352 250 C CA -1.017 57.939 59.018 -0.104 0.000 1.308 250 C CB 0.912 28.406 27.740 -0.410 0.000 1.619 250 C HN 0.776 nan 8.230 nan 0.000 0.469 251 S N -0.197 115.469 115.700 -0.057 0.000 2.758 251 S HA 0.522 4.989 4.470 -0.005 0.000 0.292 251 S C 0.275 174.873 174.600 -0.004 0.000 1.131 251 S CA -0.287 57.915 58.200 0.004 0.000 0.997 251 S CB 0.653 63.875 63.200 0.036 0.000 1.111 251 S HN 1.166 nan 8.310 nan 0.000 0.552 252 Y N 0.805 121.085 120.300 -0.035 0.000 2.314 252 Y HA -0.018 4.529 4.550 -0.005 0.000 0.293 252 Y C 1.739 177.664 175.900 0.043 0.000 1.129 252 Y CA 1.772 59.869 58.100 -0.004 0.000 1.201 252 Y CB -0.532 37.942 38.460 0.024 0.000 0.999 252 Y HN 0.704 nan 8.280 nan 0.000 0.541 253 D N 0.217 120.633 120.400 0.026 0.000 2.158 253 D HA -0.202 4.435 4.640 -0.005 0.000 0.197 253 D C 1.543 177.818 176.300 -0.043 0.000 0.995 253 D CA 1.673 55.669 54.000 -0.006 0.000 0.846 253 D CB -0.233 40.597 40.800 0.049 0.000 0.941 253 D HN 0.463 nan 8.370 nan 0.000 0.456 254 D N 0.377 120.756 120.400 -0.035 0.000 2.144 254 D HA -0.074 4.563 4.640 -0.005 0.000 0.200 254 D C 2.346 178.684 176.300 0.064 0.000 0.978 254 D CA 0.340 54.364 54.000 0.039 0.000 0.833 254 D CB -0.148 40.703 40.800 0.085 0.000 0.961 254 D HN 0.320 nan 8.370 nan 0.000 0.470 255 I N 0.909 121.379 120.570 -0.166 0.000 2.252 255 I HA -0.224 3.943 4.170 -0.005 0.000 0.245 255 I C 2.327 178.302 176.117 -0.237 0.000 1.102 255 I CA 0.974 62.172 61.300 -0.171 0.000 1.385 255 I CB -0.129 37.675 38.000 -0.327 0.000 1.064 255 I HN -0.071 nan 8.210 nan 0.000 0.414 256 K N 1.143 121.376 120.400 -0.277 0.000 2.009 256 K HA -0.175 4.143 4.320 -0.005 0.000 0.210 256 K C 2.321 178.866 176.600 -0.093 0.000 1.049 256 K CA 1.672 57.912 56.287 -0.080 0.000 0.929 256 K CB -0.376 32.173 32.500 0.083 0.000 0.714 256 K HN 0.286 nan 8.250 nan 0.000 0.440 257 A N 1.625 124.396 122.820 -0.082 0.000 1.917 257 A HA -0.207 4.110 4.320 -0.005 0.000 0.219 257 A C 2.387 179.895 177.584 -0.127 0.000 1.182 257 A CA 2.175 54.149 52.037 -0.104 0.000 0.633 257 A CB -0.783 18.191 19.000 -0.043 0.000 0.819 257 A HN 0.393 nan 8.150 nan 0.000 0.448 258 A N -1.316 121.458 122.820 -0.077 0.000 1.930 258 A HA -0.058 4.259 4.320 -0.005 0.000 0.217 258 A C 2.174 179.663 177.584 -0.158 0.000 1.175 258 A CA 1.812 53.792 52.037 -0.095 0.000 0.627 258 A CB -0.412 18.571 19.000 -0.028 0.000 0.815 258 A HN 0.445 nan 8.150 nan 0.000 0.443 259 M N -0.623 118.833 119.600 -0.241 0.000 2.156 259 M HA -0.058 4.419 4.480 -0.005 0.000 0.264 259 M C 2.101 178.287 176.300 -0.191 0.000 1.067 259 M CA 1.645 56.779 55.300 -0.275 0.000 1.131 259 M CB -1.006 31.184 32.600 -0.683 0.000 1.368 259 M HN 0.516 nan 8.290 nan 0.000 0.416 260 K N 0.373 120.547 120.400 -0.376 0.000 2.026 260 K HA -0.109 4.208 4.320 -0.005 0.000 0.208 260 K C 1.978 178.424 176.600 -0.257 0.000 1.048 260 K CA 1.614 57.570 56.287 -0.551 0.000 0.929 260 K CB -0.034 31.979 32.500 -0.813 0.000 0.713 260 K HN 0.228 nan 8.250 nan 0.000 0.439 261 A N 0.842 123.545 122.820 -0.195 0.000 1.902 261 A HA -0.107 4.210 4.320 -0.005 0.000 0.217 261 A C 2.282 179.810 177.584 -0.093 0.000 1.181 261 A CA 1.892 53.854 52.037 -0.125 0.000 0.623 261 A CB -0.760 18.174 19.000 -0.109 0.000 0.818 261 A HN 0.478 nan 8.150 nan 0.000 0.443 262 A N 0.178 122.943 122.820 -0.091 0.000 1.969 262 A HA -0.042 4.275 4.320 -0.005 0.000 0.218 262 A C 2.454 180.020 177.584 -0.030 0.000 1.169 262 A CA 2.088 54.090 52.037 -0.059 0.000 0.635 262 A CB -0.832 18.133 19.000 -0.058 0.000 0.810 262 A HN 1.006 nan 8.150 nan 0.000 0.445 263 S N -0.167 115.521 115.700 -0.020 0.000 2.453 263 S HA -0.097 4.370 4.470 -0.005 0.000 0.231 263 S C 1.402 176.009 174.600 0.013 0.000 1.005 263 S CA 1.206 59.421 58.200 0.025 0.000 0.949 263 S CB -0.334 62.918 63.200 0.086 0.000 0.774 263 S HN 0.675 nan 8.310 nan 0.000 0.510 264 E N 0.840 121.028 120.200 -0.019 0.000 2.371 264 E HA 0.197 4.544 4.350 -0.005 0.000 0.194 264 E C 1.486 178.077 176.600 -0.014 0.000 1.012 264 E CA 0.494 56.884 56.400 -0.016 0.000 0.860 264 E CB 0.080 29.758 29.700 -0.037 0.000 0.811 264 E HN 0.690 nan 8.360 nan 0.000 0.502 265 G N 1.280 110.068 108.800 -0.019 0.000 3.069 265 G HA2 0.040 3.997 3.960 -0.005 0.000 0.205 265 G HA3 0.040 3.997 3.960 -0.005 0.000 0.205 265 G C -1.544 173.348 174.900 -0.013 0.000 1.771 265 G CA -0.277 44.811 45.100 -0.019 0.000 0.739 265 G HN -0.056 nan 8.290 nan 0.000 0.784 266 P HA 0.033 nan 4.420 nan 0.000 0.220 266 P C 1.207 178.503 177.300 -0.007 0.000 1.148 266 P CA 0.951 64.044 63.100 -0.013 0.000 0.803 266 P CB 0.267 31.956 31.700 -0.018 0.000 0.782 267 L N -0.816 120.404 121.223 -0.005 0.000 2.818 267 L HA 0.223 4.560 4.340 -0.005 0.000 0.243 267 L C 1.289 178.170 176.870 0.018 0.000 1.185 267 L CA -0.347 54.497 54.840 0.005 0.000 0.988 267 L CB -0.258 41.805 42.059 0.006 0.000 1.292 267 L HN 0.007 nan 8.230 nan 0.000 0.519 268 Q N 0.575 120.384 119.800 0.015 0.000 2.263 268 Q HA 0.130 4.468 4.340 -0.005 0.000 0.289 268 Q C 1.266 177.284 176.000 0.029 0.000 1.061 268 Q CA 1.199 57.017 55.803 0.025 0.000 0.927 268 Q CB 0.513 29.262 28.738 0.017 0.000 1.154 268 Q HN 0.432 nan 8.270 nan 0.000 0.378 269 G N 2.192 111.019 108.800 0.045 0.000 2.253 269 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.251 269 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.251 269 G C 0.494 175.423 174.900 0.048 0.000 0.998 269 G CA 0.335 45.463 45.100 0.047 0.000 0.621 269 G HN 0.550 nan 8.290 nan 0.000 0.524 270 V N -0.152 119.788 119.914 0.042 0.000 2.581 270 V HA 0.492 4.609 4.120 -0.005 0.000 0.240 270 V C 0.965 177.095 176.094 0.060 0.000 1.054 270 V CA 1.500 63.824 62.300 0.040 0.000 1.076 270 V CB 0.390 32.224 31.823 0.019 0.000 0.748 270 V HN 0.431 nan 8.190 nan 0.000 0.474 271 L N 0.707 121.970 121.223 0.067 0.000 2.322 271 L HA 0.821 5.158 4.340 -0.005 0.000 0.281 271 L C 0.075 177.020 176.870 0.125 0.000 1.014 271 L CA 0.065 54.960 54.840 0.091 0.000 0.815 271 L CB 0.972 43.075 42.059 0.074 0.000 1.247 271 L HN 0.116 nan 8.230 nan 0.000 0.421 272 G N 2.937 111.836 108.800 0.165 0.000 2.597 272 G HA2 0.495 4.453 3.960 -0.005 0.000 0.317 272 G HA3 0.495 4.453 3.960 -0.005 0.000 0.317 272 G C -2.175 172.907 174.900 0.302 0.000 1.230 272 G CA -0.418 44.806 45.100 0.208 0.000 0.996 272 G HN 0.613 nan 8.290 nan 0.000 0.490 273 Y N -0.455 119.955 120.300 0.183 0.000 2.457 273 Y HA 0.652 5.200 4.550 -0.003 0.000 0.343 273 Y C -0.400 175.638 175.900 0.230 0.000 0.994 273 Y CA -0.664 57.583 58.100 0.245 0.000 1.031 273 Y CB 2.556 41.121 38.460 0.175 0.000 1.246 273 Y HN 0.753 nan 8.280 nan 0.000 0.449 274 T N 3.832 118.254 114.554 -0.220 0.000 2.903 274 T HA 0.374 4.722 4.350 -0.005 0.000 0.299 274 T C -0.555 173.986 174.700 -0.266 0.000 1.093 274 T CA -0.489 61.560 62.100 -0.085 0.000 1.002 274 T CB 1.589 70.517 68.868 0.099 0.000 1.127 274 T HN 0.847 nan 8.240 nan 0.000 0.488 275 E N 1.322 121.489 120.200 -0.054 0.000 2.603 275 E HA 0.183 4.530 4.350 -0.005 0.000 0.211 275 E C -0.706 175.914 176.600 0.032 0.000 0.995 275 E CA -0.395 56.005 56.400 0.000 0.000 0.990 275 E CB 0.556 30.315 29.700 0.097 0.000 1.036 275 E HN 0.511 nan 8.360 nan 0.000 0.475 276 D N 1.196 121.615 120.400 0.032 0.000 2.354 276 D HA 0.054 4.691 4.640 -0.005 0.000 0.247 276 D C 0.047 176.362 176.300 0.025 0.000 1.138 276 D CA -0.038 53.975 54.000 0.023 0.000 0.958 276 D CB 0.729 41.531 40.800 0.003 0.000 1.144 276 D HN -0.066 nan 8.370 nan 0.000 0.458 277 D N 1.148 121.554 120.400 0.010 0.000 2.801 277 D HA 0.059 4.696 4.640 -0.005 0.000 0.232 277 D C 0.253 176.548 176.300 -0.008 0.000 1.128 277 D CA -0.000 54.008 54.000 0.014 0.000 1.003 277 D CB 0.088 40.891 40.800 0.004 0.000 1.110 277 D HN 0.112 nan 8.370 nan 0.000 0.477 278 V N -0.970 118.946 119.914 0.003 0.000 2.953 278 V HA 0.553 4.670 4.120 -0.005 0.000 0.304 278 V C 0.570 176.602 176.094 -0.104 0.000 1.073 278 V CA -0.622 61.612 62.300 -0.109 0.000 1.064 278 V CB 1.450 33.202 31.823 -0.118 0.000 1.047 278 V HN 0.093 nan 8.190 nan 0.000 0.478 279 V N -0.162 119.573 119.914 -0.297 0.000 3.156 279 V HA 0.637 4.754 4.120 -0.005 0.000 0.311 279 V C 1.269 177.008 176.094 -0.591 0.000 1.208 279 V CA 0.057 62.196 62.300 -0.267 0.000 1.063 279 V CB 0.868 32.633 31.823 -0.097 0.000 1.098 279 V HN 1.202 nan 8.190 nan 0.000 0.452 280 S N -0.899 114.557 115.700 -0.407 0.000 2.370 280 S HA -0.196 4.271 4.470 -0.005 0.000 0.226 280 S C 1.703 176.171 174.600 -0.220 0.000 1.033 280 S CA 1.835 59.857 58.200 -0.297 0.000 1.011 280 S CB -1.226 62.033 63.200 0.098 0.000 0.852 280 S HN 0.908 nan 8.310 nan 0.000 0.457 281 C N 2.331 121.508 119.300 -0.205 0.000 2.419 281 C HA -0.025 4.432 4.460 -0.005 0.000 0.283 281 C C 2.167 176.976 174.990 -0.302 0.000 1.373 281 C CA 0.609 59.509 59.018 -0.197 0.000 1.781 281 C CB -1.449 26.196 27.740 -0.160 0.000 1.886 281 C HN 0.564 nan 8.230 nan 0.000 0.520 282 D N 0.038 120.140 120.400 -0.497 0.000 2.350 282 D HA -0.046 4.591 4.640 -0.005 0.000 0.216 282 D C 1.062 176.793 176.300 -0.948 0.000 0.968 282 D CA 1.076 54.637 54.000 -0.731 0.000 0.894 282 D CB -0.162 40.097 40.800 -0.901 0.000 0.909 282 D HN 0.487 nan 8.370 nan 0.000 0.520 283 F N 0.188 119.992 119.950 -0.244 0.000 2.661 283 F HA 0.143 4.665 4.527 -0.009 0.000 0.306 283 F C 0.793 176.541 175.800 -0.085 0.000 1.094 283 F CA -0.274 57.637 58.000 -0.149 0.000 1.254 283 F CB -0.069 38.850 39.000 -0.135 0.000 1.040 283 F HN -0.373 nan 8.300 nan 0.000 0.562 284 T N 0.452 114.974 114.554 -0.053 0.000 2.853 284 T HA 0.377 4.724 4.350 -0.005 0.000 0.298 284 T C 1.281 175.919 174.700 -0.103 0.000 0.978 284 T CA 0.822 62.898 62.100 -0.040 0.000 1.152 284 T CB 0.640 69.445 68.868 -0.106 0.000 0.914 284 T HN 0.587 nan 8.240 nan 0.000 0.539 285 G N 2.958 111.645 108.800 -0.187 0.000 2.179 285 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.260 285 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.260 285 G C 0.014 174.846 174.900 -0.113 0.000 0.977 285 G CA -0.031 44.710 45.100 -0.598 0.000 0.641 285 G HN 0.800 nan 8.290 nan 0.000 0.533 286 D N 0.262 120.729 120.400 0.111 0.000 2.417 286 D HA 0.160 4.797 4.640 -0.005 0.000 0.250 286 D C 1.411 177.910 176.300 0.332 0.000 1.166 286 D CA -0.190 53.948 54.000 0.230 0.000 0.881 286 D CB 0.377 41.372 40.800 0.325 0.000 1.164 286 D HN 0.118 nan 8.370 nan 0.000 0.467 287 N N 2.420 121.289 118.700 0.282 0.000 2.309 287 N HA -0.075 4.662 4.740 -0.005 0.000 0.182 287 N C 0.131 175.743 175.510 0.170 0.000 1.018 287 N CA 0.662 53.850 53.050 0.230 0.000 0.876 287 N CB 0.157 38.739 38.487 0.157 0.000 0.972 287 N HN 0.336 nan 8.380 nan 0.000 0.434 288 R N -0.441 120.164 120.500 0.175 0.000 2.615 288 R HA 0.256 4.593 4.340 -0.005 0.000 0.270 288 R C 1.350 177.737 176.300 0.143 0.000 1.081 288 R CA -0.069 56.115 56.100 0.139 0.000 1.154 288 R CB 0.464 30.848 30.300 0.140 0.000 1.063 288 R HN -0.057 nan 8.270 nan 0.000 0.519 289 S N -0.501 115.261 115.700 0.104 0.000 2.428 289 S HA -0.017 4.450 4.470 -0.005 0.000 0.230 289 S C 0.351 175.007 174.600 0.093 0.000 1.014 289 S CA 0.739 58.998 58.200 0.098 0.000 0.957 289 S CB 0.165 63.392 63.200 0.045 0.000 0.784 289 S HN 0.526 nan 8.310 nan 0.000 0.499 290 S N 0.125 115.881 115.700 0.092 0.000 2.605 290 S HA 0.551 5.018 4.470 -0.005 0.000 0.279 290 S C -1.890 172.769 174.600 0.099 0.000 1.166 290 S CA -0.683 57.562 58.200 0.075 0.000 0.975 290 S CB 0.393 63.617 63.200 0.040 0.000 1.111 290 S HN 0.087 nan 8.310 nan 0.000 0.465 291 I N 5.083 125.695 120.570 0.070 0.000 2.420 291 I HA 0.404 4.571 4.170 -0.005 0.000 0.282 291 I C -0.339 175.846 176.117 0.113 0.000 1.019 291 I CA -0.397 60.947 61.300 0.072 0.000 1.130 291 I CB 1.144 39.094 38.000 -0.083 0.000 1.262 291 I HN 0.662 nan 8.210 nan 0.000 0.454 292 F N 5.950 125.922 119.950 0.036 0.000 2.541 292 F HA 0.142 4.667 4.527 -0.003 0.000 0.378 292 F C 0.647 176.426 175.800 -0.036 0.000 1.068 292 F CA 0.175 58.181 58.000 0.010 0.000 1.199 292 F CB 0.343 39.378 39.000 0.058 0.000 1.091 292 F HN 0.464 nan 8.300 nan 0.000 0.555 293 D N 5.923 125.967 120.400 -0.592 0.000 2.456 293 D HA 0.278 4.915 4.640 -0.005 0.000 0.219 293 D C 0.769 176.640 176.300 -0.716 0.000 1.126 293 D CA 0.237 53.995 54.000 -0.404 0.000 0.890 293 D CB 1.414 42.161 40.800 -0.088 0.000 1.025 293 D HN 0.739 nan 8.370 nan 0.000 0.511 294 A N 4.982 127.469 122.820 -0.555 0.000 1.883 294 A HA -0.180 4.137 4.320 -0.005 0.000 0.217 294 A C 1.942 179.540 177.584 0.023 0.000 1.186 294 A CA 1.186 53.109 52.037 -0.191 0.000 0.624 294 A CB -0.140 18.873 19.000 0.021 0.000 0.822 294 A HN 0.545 nan 8.150 nan 0.000 0.444 295 K N -0.536 119.854 120.400 -0.017 0.000 2.288 295 K HA 0.074 4.391 4.320 -0.005 0.000 0.201 295 K C 1.909 178.488 176.600 -0.036 0.000 1.048 295 K CA 0.839 57.137 56.287 0.018 0.000 0.956 295 K CB -0.157 32.357 32.500 0.024 0.000 0.746 295 K HN 0.450 nan 8.250 nan 0.000 0.461 296 A N 1.452 124.226 122.820 -0.076 0.000 2.178 296 A HA 0.122 4.439 4.320 -0.005 0.000 0.211 296 A C 1.173 178.666 177.584 -0.151 0.000 1.157 296 A CA 0.420 52.400 52.037 -0.096 0.000 0.780 296 A CB -0.118 18.826 19.000 -0.094 0.000 0.828 296 A HN 0.260 nan 8.150 nan 0.000 0.476 297 G N -0.615 108.087 108.800 -0.163 0.000 2.562 297 G HA2 0.525 4.483 3.960 -0.005 0.000 0.275 297 G HA3 0.525 4.483 3.960 -0.005 0.000 0.275 297 G C -0.532 174.100 174.900 -0.446 0.000 1.196 297 G CA -0.407 44.579 45.100 -0.190 0.000 0.908 297 G HN 0.249 nan 8.290 nan 0.000 0.524 298 I N -0.663 119.671 120.570 -0.393 0.000 2.619 298 I HA 0.259 4.426 4.170 -0.005 0.000 0.292 298 I C -0.653 175.277 176.117 -0.310 0.000 1.100 298 I CA -0.733 60.334 61.300 -0.388 0.000 1.043 298 I CB 2.579 40.448 38.000 -0.218 0.000 1.239 298 I HN 0.398 nan 8.210 nan 0.000 0.420 299 Q N 3.895 123.535 119.800 -0.266 0.000 2.314 299 Q HA 0.371 4.708 4.340 -0.005 0.000 0.259 299 Q C -0.090 175.883 176.000 -0.045 0.000 0.951 299 Q CA -0.446 55.310 55.803 -0.078 0.000 0.909 299 Q CB 1.870 30.622 28.738 0.023 0.000 1.236 299 Q HN 0.697 nan 8.270 nan 0.000 0.444 300 L N 3.080 124.306 121.223 0.004 0.000 2.102 300 L HA 0.264 4.601 4.340 -0.005 0.000 0.202 300 L C 0.123 177.044 176.870 0.086 0.000 1.076 300 L CA 1.450 56.330 54.840 0.066 0.000 0.761 300 L CB 0.044 42.210 42.059 0.178 0.000 0.921 300 L HN 0.750 nan 8.230 nan 0.000 0.444 301 S N -3.042 112.730 115.700 0.119 0.000 2.720 301 S HA 0.350 4.817 4.470 -0.005 0.000 0.287 301 S C 0.539 175.187 174.600 0.079 0.000 1.168 301 S CA -0.840 57.414 58.200 0.090 0.000 0.832 301 S CB 1.028 64.287 63.200 0.098 0.000 1.166 301 S HN -0.031 nan 8.310 nan 0.000 0.493 302 K N 0.890 121.322 120.400 0.054 0.000 2.362 302 K HA -0.057 4.260 4.320 -0.005 0.000 0.202 302 K C 1.209 177.832 176.600 0.040 0.000 1.045 302 K CA 1.865 58.173 56.287 0.036 0.000 0.936 302 K CB -0.753 31.765 32.500 0.030 0.000 0.747 302 K HN 0.902 nan 8.250 nan 0.000 0.467 303 T N -3.533 111.071 114.554 0.084 0.000 3.209 303 T HA 0.221 4.568 4.350 -0.005 0.000 0.295 303 T C -0.295 174.537 174.700 0.221 0.000 0.977 303 T CA -0.594 61.571 62.100 0.107 0.000 0.922 303 T CB -0.134 68.788 68.868 0.089 0.000 1.152 303 T HN -0.067 nan 8.240 nan 0.000 0.527 304 F N 1.648 121.600 119.950 0.002 0.000 2.562 304 F HA 0.764 5.288 4.527 -0.004 0.000 0.319 304 F C -1.258 174.549 175.800 0.011 0.000 1.154 304 F CA -1.644 56.361 58.000 0.009 0.000 0.931 304 F CB 1.909 40.912 39.000 0.006 0.000 1.198 304 F HN 0.027 nan 8.300 nan 0.000 0.444 305 V N 5.749 125.500 119.914 -0.271 0.000 3.178 305 V HA 0.567 4.684 4.120 -0.005 0.000 0.302 305 V C -1.847 174.096 176.094 -0.252 0.000 1.262 305 V CA -0.791 61.395 62.300 -0.189 0.000 1.030 305 V CB 2.500 34.321 31.823 -0.003 0.000 1.074 305 V HN 0.753 nan 8.190 nan 0.000 0.438 306 K N 3.154 123.455 120.400 -0.164 0.000 2.413 306 K HA 0.790 5.107 4.320 -0.005 0.000 0.257 306 K C -2.031 174.549 176.600 -0.033 0.000 0.946 306 K CA -0.464 55.737 56.287 -0.142 0.000 0.823 306 K CB 2.016 34.411 32.500 -0.175 0.000 1.109 306 K HN 0.542 nan 8.250 nan 0.000 0.427 307 V N 4.400 124.317 119.914 0.006 0.000 2.555 307 V HA 0.444 4.561 4.120 -0.005 0.000 0.302 307 V C -0.827 175.239 176.094 -0.046 0.000 1.038 307 V CA -0.809 61.538 62.300 0.079 0.000 0.887 307 V CB 2.029 33.980 31.823 0.214 0.000 0.991 307 V HN 0.550 nan 8.190 nan 0.000 0.434 308 V N 3.688 123.505 119.914 -0.161 0.000 2.487 308 V HA 0.653 4.770 4.120 -0.005 0.000 0.298 308 V C -0.181 175.724 176.094 -0.316 0.000 1.028 308 V CA -0.229 61.905 62.300 -0.276 0.000 0.860 308 V CB 1.884 33.507 31.823 -0.333 0.000 0.991 308 V HN 0.838 nan 8.190 nan 0.000 0.427 309 S N 3.954 119.487 115.700 -0.279 0.000 2.547 309 S HA 0.684 5.151 4.470 -0.005 0.000 0.281 309 S C -1.432 173.048 174.600 -0.199 0.000 1.118 309 S CA -0.550 57.548 58.200 -0.170 0.000 0.947 309 S CB 0.904 64.106 63.200 0.002 0.000 1.053 309 S HN 0.546 nan 8.310 nan 0.000 0.482 310 W N 3.738 124.931 121.300 -0.178 0.000 2.359 310 W HA 0.637 5.289 4.660 -0.013 0.000 0.344 310 W C -0.612 175.902 176.519 -0.009 0.000 1.170 310 W CA -0.348 56.859 57.345 -0.229 0.000 1.296 310 W CB 0.893 29.832 29.460 -0.868 0.000 1.197 310 W HN 0.658 nan 8.180 nan 0.000 0.618 311 Y N -0.664 119.695 120.300 0.099 0.000 2.480 311 Y HA 0.269 4.821 4.550 0.002 0.000 0.329 311 Y C -1.074 174.912 175.900 0.144 0.000 1.127 311 Y CA -2.478 55.675 58.100 0.088 0.000 1.037 311 Y CB 0.487 38.988 38.460 0.069 0.000 1.320 311 Y HN 0.322 nan 8.280 nan 0.000 0.446 312 D N 3.845 124.382 120.400 0.229 0.000 2.374 312 D HA 0.029 4.666 4.640 -0.005 0.000 0.240 312 D C 0.769 177.196 176.300 0.211 0.000 1.229 312 D CA 0.167 54.277 54.000 0.183 0.000 0.895 312 D CB 0.538 41.501 40.800 0.272 0.000 1.046 312 D HN 0.845 nan 8.370 nan 0.000 0.498 313 N N 3.389 122.113 118.700 0.041 0.000 2.289 313 N HA -0.198 4.539 4.740 -0.005 0.000 0.184 313 N C 0.900 176.511 175.510 0.168 0.000 1.016 313 N CA 0.951 54.071 53.050 0.115 0.000 0.872 313 N CB 0.058 38.467 38.487 -0.129 0.000 0.973 313 N HN 0.534 nan 8.380 nan 0.000 0.433 314 E N -0.491 119.825 120.200 0.193 0.000 2.060 314 E HA -0.010 4.337 4.350 -0.005 0.000 0.189 314 E C 1.290 178.054 176.600 0.273 0.000 0.974 314 E CA 0.697 57.238 56.400 0.235 0.000 0.808 314 E CB -0.087 29.803 29.700 0.317 0.000 0.768 314 E HN 0.241 nan 8.360 nan 0.000 0.453 315 F N 0.578 120.592 119.950 0.107 0.000 2.274 315 F HA 0.162 4.688 4.527 -0.003 0.000 0.288 315 F C 2.178 178.024 175.800 0.075 0.000 1.069 315 F CA 1.265 59.269 58.000 0.007 0.000 1.343 315 F CB -0.385 38.567 39.000 -0.080 0.000 1.089 315 F HN -0.020 nan 8.300 nan 0.000 0.517 316 G N -1.074 107.896 108.800 0.283 0.000 2.418 316 G HA2 -0.361 3.596 3.960 -0.005 0.000 0.217 316 G HA3 -0.361 3.596 3.960 -0.005 0.000 0.217 316 G C 1.616 176.594 174.900 0.130 0.000 1.158 316 G CA 1.060 46.276 45.100 0.193 0.000 0.771 316 G HN 0.459 nan 8.290 nan 0.000 0.545 317 Y N 1.875 122.226 120.300 0.084 0.000 2.165 317 Y HA -0.150 4.398 4.550 -0.003 0.000 0.286 317 Y C 3.134 179.030 175.900 -0.006 0.000 1.155 317 Y CA 1.923 60.056 58.100 0.054 0.000 1.164 317 Y CB -0.057 38.457 38.460 0.089 0.000 0.978 317 Y HN 0.231 nan 8.280 nan 0.000 0.513 318 S N -0.367 115.384 115.700 0.086 0.000 2.383 318 S HA -0.219 4.248 4.470 -0.005 0.000 0.227 318 S C 1.804 176.302 174.600 -0.170 0.000 1.026 318 S CA 1.333 59.506 58.200 -0.044 0.000 0.981 318 S CB -0.260 62.879 63.200 -0.102 0.000 0.818 318 S HN 0.469 nan 8.310 nan 0.000 0.472 319 Q N 0.801 120.474 119.800 -0.212 0.000 2.119 319 Q HA 0.086 4.423 4.340 -0.005 0.000 0.201 319 Q C 2.188 178.098 176.000 -0.151 0.000 0.972 319 Q CA 0.959 56.650 55.803 -0.187 0.000 0.847 319 Q CB 0.006 28.645 28.738 -0.164 0.000 0.903 319 Q HN 0.117 nan 8.270 nan 0.000 0.433 320 R N -0.535 119.860 120.500 -0.176 0.000 2.120 320 R HA -0.066 4.271 4.340 -0.005 0.000 0.234 320 R C 2.064 178.227 176.300 -0.228 0.000 1.123 320 R CA 0.806 56.787 56.100 -0.199 0.000 0.975 320 R CB -0.926 29.219 30.300 -0.259 0.000 0.866 320 R HN 0.207 nan 8.270 nan 0.000 0.446 321 V N 1.316 121.067 119.914 -0.271 0.000 2.427 321 V HA -0.202 3.915 4.120 -0.005 0.000 0.248 321 V C 2.296 178.313 176.094 -0.129 0.000 1.051 321 V CA 1.238 63.418 62.300 -0.200 0.000 1.048 321 V CB -0.363 31.373 31.823 -0.144 0.000 0.666 321 V HN 0.103 nan 8.190 nan 0.000 0.456 322 I N 0.109 120.608 120.570 -0.118 0.000 2.252 322 I HA -0.144 4.023 4.170 -0.005 0.000 0.245 322 I C 2.294 178.351 176.117 -0.099 0.000 1.102 322 I CA 1.377 62.618 61.300 -0.098 0.000 1.385 322 I CB -1.373 36.575 38.000 -0.086 0.000 1.064 322 I HN 0.315 nan 8.210 nan 0.000 0.414 323 D N 1.014 121.356 120.400 -0.097 0.000 2.116 323 D HA -0.203 4.434 4.640 -0.005 0.000 0.193 323 D C 2.393 178.644 176.300 -0.082 0.000 0.998 323 D CA 0.975 54.926 54.000 -0.080 0.000 0.836 323 D CB -0.388 40.367 40.800 -0.077 0.000 0.951 323 D HN 0.221 nan 8.370 nan 0.000 0.449 324 L N 0.463 121.620 121.223 -0.111 0.000 2.012 324 L HA -0.185 4.152 4.340 -0.005 0.000 0.210 324 L C 2.385 179.169 176.870 -0.144 0.000 1.073 324 L CA 1.149 55.911 54.840 -0.131 0.000 0.748 324 L CB -0.226 41.755 42.059 -0.130 0.000 0.891 324 L HN 0.047 nan 8.230 nan 0.000 0.431 325 I N -0.344 120.145 120.570 -0.136 0.000 2.226 325 I HA -0.332 3.835 4.170 -0.005 0.000 0.245 325 I C 2.544 178.529 176.117 -0.219 0.000 1.100 325 I CA 1.228 62.425 61.300 -0.171 0.000 1.374 325 I CB -0.258 37.651 38.000 -0.152 0.000 1.057 325 I HN 0.220 nan 8.210 nan 0.000 0.413 326 K N -0.253 120.052 120.400 -0.158 0.000 2.032 326 K HA -0.269 4.048 4.320 -0.005 0.000 0.209 326 K C 2.270 178.796 176.600 -0.125 0.000 1.048 326 K CA 1.591 57.793 56.287 -0.141 0.000 0.927 326 K CB -0.499 31.947 32.500 -0.089 0.000 0.712 326 K HN 0.443 nan 8.250 nan 0.000 0.441 327 H N 1.052 120.023 119.070 -0.164 0.000 2.319 327 H HA -0.091 4.462 4.556 -0.005 0.000 0.299 327 H C 2.033 177.260 175.328 -0.169 0.000 1.092 327 H CA 1.897 57.857 56.048 -0.147 0.000 1.302 327 H CB -0.017 29.651 29.762 -0.156 0.000 1.373 327 H HN 0.152 nan 8.280 nan 0.000 0.497 328 M N 0.455 119.891 119.600 -0.275 0.000 2.149 328 M HA -0.213 4.264 4.480 -0.005 0.000 0.261 328 M C 2.574 178.811 176.300 -0.106 0.000 1.064 328 M CA 1.724 56.819 55.300 -0.342 0.000 1.102 328 M CB -0.184 32.196 32.600 -0.367 0.000 1.369 328 M HN 0.364 nan 8.290 nan 0.000 0.408 329 Q N 0.041 119.718 119.800 -0.206 0.000 2.079 329 Q HA -0.144 4.193 4.340 -0.005 0.000 0.200 329 Q C 2.035 177.962 176.000 -0.121 0.000 0.974 329 Q CA 1.198 56.881 55.803 -0.200 0.000 0.840 329 Q CB -0.077 28.448 28.738 -0.354 0.000 0.898 329 Q HN 0.497 nan 8.270 nan 0.000 0.430 330 K N 0.127 120.432 120.400 -0.159 0.000 2.020 330 K HA -0.163 4.154 4.320 -0.005 0.000 0.212 330 K C 2.099 178.629 176.600 -0.116 0.000 1.050 330 K CA 1.602 57.805 56.287 -0.140 0.000 0.929 330 K CB -0.269 32.127 32.500 -0.174 0.000 0.714 330 K HN 0.038 nan 8.250 nan 0.000 0.443 331 V N 2.076 121.901 119.914 -0.147 0.000 2.407 331 V HA -0.222 3.895 4.120 -0.005 0.000 0.248 331 V C 1.324 177.429 176.094 0.018 0.000 1.055 331 V CA 1.908 64.176 62.300 -0.053 0.000 1.049 331 V CB -0.447 31.390 31.823 0.023 0.000 0.662 331 V HN 0.280 nan 8.190 nan 0.000 0.455 332 D N -0.511 119.932 120.400 0.071 0.000 2.323 332 D HA 0.053 4.690 4.640 -0.005 0.000 0.209 332 D C 0.798 177.123 176.300 0.041 0.000 0.973 332 D CA 0.638 54.689 54.000 0.086 0.000 0.874 332 D CB -0.069 40.843 40.800 0.187 0.000 0.930 332 D HN 0.395 nan 8.370 nan 0.000 0.521 333 S N -0.343 115.363 115.700 0.009 0.000 3.551 333 S HA 0.085 4.552 4.470 -0.005 0.000 0.547 333 S C -0.170 174.435 174.600 0.008 0.000 0.699 333 S CA 0.306 58.503 58.200 -0.005 0.000 1.399 333 S CB -1.215 61.981 63.200 -0.007 0.000 0.922 333 S HN 0.592 nan 8.310 nan 0.000 0.818 334 A N 0.000 122.810 122.820 -0.017 0.000 2.254 334 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 334 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 334 A CB 0.000 19.023 19.000 0.039 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486