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 2zkr_1_b DATA FIRST_RESID 6 DATA SEQUENCE SAPRHGSLGF LPRKRSSRHR GKVKSFPKDD SSKPVHLTAF LGYKAGMTHI DATA SEQUENCE VREVDRPGSK VNKKEVVEAV TIVETPPMVI VGIVGYVETP RGLRTFKTIF DATA SEQUENCE AEHISDECKR RFYKNWHKSK KKAFTKYCKK WQDADGKKQL ERDFSSMKKY DATA SEQUENCE CQVIRVIAHT QMRLLPLRQK KAHLMEVQVN GGTVAEKLDW ARERLEQQVP DATA SEQUENCE VSQVFGQDEM IDVIGVTKGK GYKGVTSRWH TKKLPRKTHR GLRKVACIGA DATA SEQUENCE WHPARVAFSV ARAGQKGYHH RTEINKKIYK IGQGYLIKDG KLIKNNASTD DATA SEQUENCE YDLSDKSINP LGGFVHYGEV TNDFVMLKGC VVGTKKRVLT LRKSL 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.590 174.600 -0.017 0.000 1.055 6 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 6 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 7 A N 1.524 124.326 122.820 -0.029 0.000 2.303 7 A HA 0.803 5.123 4.320 -0.000 0.000 0.320 7 A C -2.721 174.810 177.584 -0.090 0.000 1.192 7 A CA -1.529 50.477 52.037 -0.053 0.000 0.821 7 A CB -0.448 18.520 19.000 -0.053 0.000 1.188 7 A HN 0.660 nan 8.150 nan 0.000 0.492 8 P HA 0.044 nan 4.420 nan 0.000 0.260 8 P C -0.015 177.180 177.300 -0.175 0.000 1.172 8 P CA 0.147 63.189 63.100 -0.098 0.000 0.760 8 P CB 0.274 31.936 31.700 -0.063 0.000 0.773 9 R N 3.167 123.603 120.500 -0.106 0.000 2.458 9 R HA -0.019 4.321 4.340 -0.000 0.000 0.303 9 R C -0.191 176.103 176.300 -0.009 0.000 1.013 9 R CA -0.180 55.877 56.100 -0.072 0.000 1.026 9 R CB -0.213 30.087 30.300 -0.000 0.000 0.948 9 R HN 0.565 nan 8.270 nan 0.000 0.417 10 H N 2.964 122.149 119.070 0.190 0.000 3.184 10 H HA 0.097 4.653 4.556 -0.000 0.000 0.274 10 H C 0.777 176.274 175.328 0.281 0.000 0.962 10 H CA 1.397 57.614 56.048 0.281 0.000 1.441 10 H CB 0.424 30.481 29.762 0.493 0.000 1.518 10 H HN 0.933 nan 8.280 nan 0.000 0.539 11 G N 2.934 111.898 108.800 0.273 0.000 3.405 11 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.676 11 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.676 11 G C 0.101 175.073 174.900 0.121 0.000 1.039 11 G CA -0.284 44.923 45.100 0.178 0.000 0.855 11 G HN 0.824 nan 8.290 nan 0.000 0.443 12 S N 1.704 117.471 115.700 0.113 0.000 2.810 12 S HA 0.073 4.543 4.470 -0.000 0.000 0.329 12 S C 2.053 176.613 174.600 -0.067 0.000 1.231 12 S CA 0.778 58.988 58.200 0.017 0.000 1.042 12 S CB 0.228 63.447 63.200 0.031 0.000 0.756 12 S HN 1.153 nan 8.310 nan 0.000 0.504 13 L N 6.250 127.391 121.223 -0.137 0.000 1.970 13 L HA 0.056 4.396 4.340 -0.000 0.000 0.212 13 L C 2.923 179.631 176.870 -0.270 0.000 1.071 13 L CA 2.223 56.962 54.840 -0.168 0.000 0.751 13 L CB -1.478 40.483 42.059 -0.163 0.000 0.889 13 L HN 0.906 nan 8.230 nan 0.000 0.432 14 G N -1.362 107.168 108.800 -0.450 0.000 2.659 14 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 14 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 14 G C 1.076 175.461 174.900 -0.860 0.000 1.105 14 G CA 0.678 45.392 45.100 -0.642 0.000 0.727 14 G HN 0.430 nan 8.290 nan 0.000 0.583 15 F N -0.247 119.611 119.950 -0.154 0.000 2.639 15 F HA 0.435 4.962 4.527 -0.000 0.000 0.302 15 F C 1.041 176.804 175.800 -0.061 0.000 1.097 15 F CA -0.780 57.129 58.000 -0.153 0.000 1.294 15 F CB 0.305 39.191 39.000 -0.189 0.000 1.027 15 F HN -0.106 nan 8.300 nan 0.000 0.550 16 L N 2.245 123.475 121.223 0.011 0.000 2.453 16 L HA 0.244 4.584 4.340 -0.000 0.000 0.261 16 L C -1.513 175.382 176.870 0.042 0.000 1.179 16 L CA -1.943 52.918 54.840 0.036 0.000 0.813 16 L CB 0.041 42.098 42.059 -0.004 0.000 1.110 16 L HN -0.070 nan 8.230 nan 0.000 0.466 17 P HA 0.146 nan 4.420 nan 0.000 0.275 17 P C -0.736 176.645 177.300 0.135 0.000 1.228 17 P CA -0.627 62.524 63.100 0.086 0.000 0.786 17 P CB 0.584 32.330 31.700 0.076 0.000 0.927 18 R N 1.419 122.014 120.500 0.159 0.000 4.886 18 R HA 0.057 4.397 4.340 -0.000 0.000 0.181 18 R C 0.839 177.282 176.300 0.238 0.000 1.989 18 R CA 0.168 56.408 56.100 0.233 0.000 1.623 18 R CB -0.871 29.581 30.300 0.253 0.000 1.383 18 R HN 0.479 nan 8.270 nan 0.000 0.847 19 K N -0.823 119.705 120.400 0.214 0.000 2.185 19 K HA 0.409 4.729 4.320 -0.000 0.000 0.240 19 K C -0.506 176.203 176.600 0.181 0.000 0.983 19 K CA -0.957 55.419 56.287 0.150 0.000 0.873 19 K CB 1.452 34.014 32.500 0.103 0.000 1.118 19 K HN -0.035 nan 8.250 nan 0.000 0.441 20 R N 1.156 121.640 120.500 -0.025 0.000 2.504 20 R HA -0.053 4.287 4.340 -0.000 0.000 0.291 20 R C 0.069 176.457 176.300 0.147 0.000 0.974 20 R CA 0.151 56.176 56.100 -0.123 0.000 1.077 20 R CB 0.287 30.475 30.300 -0.187 0.000 0.926 20 R HN 0.654 nan 8.270 nan 0.000 0.407 21 S N 1.827 117.724 115.700 0.328 0.000 2.546 21 S HA -0.080 4.390 4.470 -0.000 0.000 0.290 21 S C 1.646 176.339 174.600 0.155 0.000 1.262 21 S CA 0.110 58.459 58.200 0.249 0.000 1.083 21 S CB 0.843 64.191 63.200 0.246 0.000 0.859 21 S HN 0.693 nan 8.310 nan 0.000 0.495 22 S N 4.888 120.659 115.700 0.119 0.000 2.380 22 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 22 S C 0.659 175.314 174.600 0.093 0.000 1.043 22 S CA 1.228 59.483 58.200 0.091 0.000 1.038 22 S CB -0.159 63.086 63.200 0.075 0.000 0.872 22 S HN 0.825 nan 8.310 nan 0.000 0.456 23 R N -0.114 120.446 120.500 0.100 0.000 2.422 23 R HA 0.289 4.629 4.340 -0.000 0.000 0.307 23 R C 0.328 176.711 176.300 0.139 0.000 1.004 23 R CA -0.247 55.911 56.100 0.096 0.000 0.882 23 R CB 0.683 31.020 30.300 0.062 0.000 1.164 23 R HN 0.420 nan 8.270 nan 0.000 0.489 24 H N 2.320 121.430 119.070 0.067 0.000 2.325 24 H HA -0.199 4.357 4.556 -0.000 0.000 0.293 24 H C 0.601 175.988 175.328 0.098 0.000 1.106 24 H CA 1.799 57.908 56.048 0.102 0.000 1.247 24 H CB 0.366 30.217 29.762 0.147 0.000 1.359 24 H HN 0.264 nan 8.280 nan 0.000 0.488 25 R N 1.342 121.986 120.500 0.240 0.000 2.343 25 R HA 0.079 4.419 4.340 -0.000 0.000 0.326 25 R C -0.032 176.301 176.300 0.056 0.000 1.055 25 R CA 0.219 56.410 56.100 0.151 0.000 0.961 25 R CB -0.027 30.364 30.300 0.151 0.000 0.978 25 R HN 0.493 nan 8.270 nan 0.000 0.443 26 G N 3.924 112.729 108.800 0.008 0.000 2.460 26 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.230 26 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.230 26 G C -0.543 174.362 174.900 0.009 0.000 1.248 26 G CA -0.148 44.945 45.100 -0.011 0.000 0.863 26 G HN 0.504 nan 8.290 nan 0.000 0.549 27 K N 1.874 122.279 120.400 0.008 0.000 2.483 27 K HA 0.289 4.609 4.320 -0.000 0.000 0.256 27 K C -0.403 176.175 176.600 -0.038 0.000 0.961 27 K CA -0.925 55.367 56.287 0.007 0.000 0.873 27 K CB 1.996 34.514 32.500 0.031 0.000 1.107 27 K HN 0.300 nan 8.250 nan 0.000 0.432 28 V N 4.067 123.916 119.914 -0.107 0.000 2.529 28 V HA -0.043 4.077 4.120 -0.000 0.000 0.292 28 V C 1.720 177.647 176.094 -0.279 0.000 1.028 28 V CA 0.644 62.798 62.300 -0.244 0.000 1.074 28 V CB 0.612 32.173 31.823 -0.435 0.000 0.958 28 V HN 0.765 nan 8.190 nan 0.000 0.481 29 K N 3.795 124.082 120.400 -0.188 0.000 2.026 29 K HA -0.016 4.304 4.320 -0.000 0.000 0.208 29 K C 0.419 176.887 176.600 -0.220 0.000 1.048 29 K CA 1.365 57.572 56.287 -0.134 0.000 0.929 29 K CB 0.125 32.597 32.500 -0.047 0.000 0.713 29 K HN 0.732 nan 8.250 nan 0.000 0.439 30 S N -1.005 114.487 115.700 -0.347 0.000 2.564 30 S HA 0.504 4.974 4.470 -0.000 0.000 0.274 30 S C -1.216 173.078 174.600 -0.509 0.000 1.124 30 S CA -0.855 57.174 58.200 -0.286 0.000 0.869 30 S CB 1.353 64.494 63.200 -0.099 0.000 1.105 30 S HN 0.123 nan 8.310 nan 0.000 0.472 31 F N 1.384 121.228 119.950 -0.177 0.000 2.507 31 F HA 0.571 5.098 4.527 -0.000 0.000 0.327 31 F C -2.187 173.501 175.800 -0.186 0.000 1.068 31 F CA -2.214 55.572 58.000 -0.357 0.000 0.965 31 F CB 0.540 39.024 39.000 -0.860 0.000 1.192 31 F HN 0.288 nan 8.300 nan 0.000 0.476 32 P HA -0.075 nan 4.420 nan 0.000 0.272 32 P C -0.540 176.959 177.300 0.330 0.000 1.225 32 P CA -0.083 63.170 63.100 0.255 0.000 0.800 32 P CB 0.427 32.321 31.700 0.322 0.000 0.894 33 K N 1.184 121.701 120.400 0.196 0.000 2.180 33 K HA 0.102 4.422 4.320 -0.000 0.000 0.251 33 K C -0.299 176.364 176.600 0.104 0.000 1.014 33 K CA 0.142 56.516 56.287 0.145 0.000 0.913 33 K CB -0.180 32.367 32.500 0.079 0.000 1.008 33 K HN 0.362 nan 8.250 nan 0.000 0.490 34 D N 1.592 122.022 120.400 0.050 0.000 2.619 34 D HA 0.068 4.708 4.640 -0.000 0.000 0.224 34 D C -0.089 176.188 176.300 -0.039 0.000 1.133 34 D CA 0.171 54.154 54.000 -0.028 0.000 1.017 34 D CB 0.337 41.126 40.800 -0.018 0.000 1.077 34 D HN 0.246 nan 8.370 nan 0.000 0.503 35 D N -0.595 119.777 120.400 -0.047 0.000 2.435 35 D HA 0.030 4.670 4.640 -0.000 0.000 0.257 35 D C 0.880 177.137 176.300 -0.072 0.000 1.290 35 D CA 0.332 54.306 54.000 -0.043 0.000 0.994 35 D CB -0.466 40.320 40.800 -0.023 0.000 1.014 35 D HN 0.129 nan 8.370 nan 0.000 0.378 36 S N 0.344 115.991 115.700 -0.088 0.000 2.617 36 S HA 0.140 4.610 4.470 -0.000 0.000 0.255 36 S C 0.342 174.848 174.600 -0.156 0.000 1.318 36 S CA -0.542 57.593 58.200 -0.108 0.000 0.978 36 S CB 0.200 63.337 63.200 -0.106 0.000 0.961 36 S HN 0.113 nan 8.310 nan 0.000 0.582 37 S N 2.029 117.630 115.700 -0.166 0.000 2.885 37 S HA 0.004 4.474 4.470 -0.000 0.000 0.334 37 S C 0.057 174.423 174.600 -0.390 0.000 1.224 37 S CA -0.222 57.839 58.200 -0.231 0.000 1.080 37 S CB -0.501 62.581 63.200 -0.197 0.000 0.801 37 S HN 0.608 nan 8.310 nan 0.000 0.510 38 K N 2.921 123.036 120.400 -0.474 0.000 2.257 38 K HA -0.139 4.181 4.320 -0.000 0.000 0.239 38 K C -2.480 173.295 176.600 -1.375 0.000 1.372 38 K CA 0.117 55.947 56.287 -0.762 0.000 1.332 38 K CB -1.527 30.597 32.500 -0.627 0.000 0.739 38 K HN 0.229 nan 8.250 nan 0.000 0.534 39 P HA 0.218 nan 4.420 nan 0.000 0.285 39 P C -0.506 176.540 177.300 -0.424 0.000 1.285 39 P CA -1.020 61.611 63.100 -0.782 0.000 0.854 39 P CB 1.080 32.586 31.700 -0.323 0.000 1.180 40 V N -0.698 119.304 119.914 0.146 0.000 2.599 40 V HA 0.041 4.161 4.120 -0.000 0.000 0.300 40 V C 1.357 177.522 176.094 0.119 0.000 1.034 40 V CA 0.321 62.774 62.300 0.256 0.000 1.115 40 V CB -1.234 30.780 31.823 0.319 0.000 0.934 40 V HN 0.512 nan 8.190 nan 0.000 0.485 41 H N 2.657 121.780 119.070 0.088 0.000 2.521 41 H HA 0.022 4.578 4.556 -0.000 0.000 0.286 41 H C 1.832 177.273 175.328 0.189 0.000 1.034 41 H CA 1.237 57.373 56.048 0.146 0.000 1.278 41 H CB 0.009 29.899 29.762 0.213 0.000 1.386 41 H HN 0.608 nan 8.280 nan 0.000 0.567 42 L N 0.678 122.064 121.223 0.271 0.000 2.661 42 L HA -0.209 4.131 4.340 -0.000 0.000 0.236 42 L C 1.741 178.706 176.870 0.158 0.000 1.176 42 L CA 0.578 55.533 54.840 0.193 0.000 0.836 42 L CB -0.355 41.791 42.059 0.146 0.000 0.960 42 L HN 0.324 nan 8.230 nan 0.000 0.455 43 T N 0.177 114.786 114.554 0.093 0.000 2.718 43 T HA -0.289 4.061 4.350 -0.000 0.000 0.266 43 T C 1.182 175.878 174.700 -0.007 0.000 1.033 43 T CA 1.184 63.207 62.100 -0.128 0.000 1.151 43 T CB -0.343 68.429 68.868 -0.161 0.000 0.853 43 T HN 0.572 nan 8.240 nan 0.000 0.466 44 A N 1.381 124.322 122.820 0.201 0.000 3.152 44 A HA 0.301 4.621 4.320 -0.000 0.000 0.280 44 A C 0.291 178.013 177.584 0.230 0.000 2.009 44 A CA -0.081 52.111 52.037 0.258 0.000 1.494 44 A CB -1.439 17.689 19.000 0.214 0.000 0.941 44 A HN 0.421 nan 8.150 nan 0.000 0.601 45 F N 0.679 120.717 119.950 0.148 0.000 2.380 45 F HA 0.487 5.014 4.527 -0.000 0.000 0.295 45 F C 0.344 176.210 175.800 0.110 0.000 1.292 45 F CA 0.175 58.250 58.000 0.125 0.000 1.248 45 F CB 0.474 39.565 39.000 0.152 0.000 1.338 45 F HN 0.367 nan 8.300 nan 0.000 0.524 46 L N 1.462 122.576 121.223 -0.182 0.000 2.470 46 L HA 0.676 5.016 4.340 -0.000 0.000 0.268 46 L C -0.830 176.066 176.870 0.045 0.000 0.964 46 L CA -0.217 54.590 54.840 -0.054 0.000 0.839 46 L CB 1.534 43.504 42.059 -0.148 0.000 1.276 46 L HN 0.708 nan 8.230 nan 0.000 0.403 47 G N 1.955 110.763 108.800 0.013 0.000 2.730 47 G HA2 0.536 4.496 3.960 -0.000 0.000 0.289 47 G HA3 0.536 4.496 3.960 -0.000 0.000 0.289 47 G C -2.160 172.524 174.900 -0.359 0.000 1.341 47 G CA -0.486 44.604 45.100 -0.016 0.000 0.932 47 G HN 0.420 nan 8.290 nan 0.000 0.481 48 Y N 0.523 120.837 120.300 0.024 0.000 2.385 48 Y HA 0.370 4.920 4.550 -0.000 0.000 0.341 48 Y C 0.873 176.685 175.900 -0.146 0.000 0.965 48 Y CA -0.768 57.320 58.100 -0.021 0.000 1.180 48 Y CB 1.595 40.073 38.460 0.030 0.000 1.139 48 Y HN 0.381 nan 8.280 nan 0.000 0.502 49 K N 2.602 122.944 120.400 -0.095 0.000 2.402 49 K HA 0.180 4.500 4.320 -0.000 0.000 0.279 49 K C 0.669 177.083 176.600 -0.309 0.000 1.082 49 K CA 0.396 56.578 56.287 -0.175 0.000 1.080 49 K CB 0.455 32.882 32.500 -0.120 0.000 0.899 49 K HN 0.922 nan 8.250 nan 0.000 0.469 50 A N 4.182 126.645 122.820 -0.594 0.000 1.850 50 A HA 0.249 4.569 4.320 -0.000 0.000 0.212 50 A C 0.991 178.280 177.584 -0.493 0.000 1.208 50 A CA 1.420 52.904 52.037 -0.921 0.000 0.609 50 A CB -0.250 18.000 19.000 -1.249 0.000 0.860 50 A HN 0.881 nan 8.150 nan 0.000 0.448 51 G N -2.300 106.107 108.800 -0.655 0.000 2.450 51 G HA2 0.484 4.444 3.960 -0.000 0.000 0.273 51 G HA3 0.484 4.444 3.960 -0.000 0.000 0.273 51 G C -1.268 173.467 174.900 -0.276 0.000 1.221 51 G CA -0.484 44.414 45.100 -0.337 0.000 0.900 51 G HN 0.176 nan 8.290 nan 0.000 0.483 52 M N 0.680 120.283 119.600 0.005 0.000 2.393 52 M HA 0.608 5.088 4.480 -0.000 0.000 0.299 52 M C -0.339 176.077 176.300 0.193 0.000 1.103 52 M CA -0.578 54.745 55.300 0.039 0.000 0.910 52 M CB 2.511 35.100 32.600 -0.018 0.000 1.659 52 M HN 0.706 nan 8.290 nan 0.000 0.445 53 T N 0.076 114.723 114.554 0.155 0.000 2.693 53 T HA 0.598 4.948 4.350 -0.000 0.000 0.278 53 T C -1.403 173.365 174.700 0.113 0.000 0.994 53 T CA -0.605 61.586 62.100 0.151 0.000 1.033 53 T CB 1.183 70.127 68.868 0.127 0.000 1.342 53 T HN 0.806 nan 8.240 nan 0.000 0.538 54 H N 0.420 119.483 119.070 -0.012 0.000 2.573 54 H HA 0.739 5.295 4.556 -0.000 0.000 0.351 54 H C -1.088 174.201 175.328 -0.065 0.000 1.163 54 H CA -1.068 54.947 56.048 -0.054 0.000 1.205 54 H CB 0.706 30.446 29.762 -0.037 0.000 1.605 54 H HN 0.521 nan 8.280 nan 0.000 0.525 55 I N 1.760 122.265 120.570 -0.108 0.000 2.730 55 I HA 0.259 4.428 4.170 -0.000 0.000 0.298 55 I C -0.362 175.727 176.117 -0.047 0.000 1.089 55 I CA -1.307 59.922 61.300 -0.119 0.000 1.041 55 I CB 2.567 40.502 38.000 -0.109 0.000 1.235 55 I HN 0.290 nan 8.210 nan 0.000 0.423 56 V N 4.339 124.259 119.914 0.011 0.000 2.539 56 V HA 0.627 4.747 4.120 -0.000 0.000 0.292 56 V C -0.226 175.904 176.094 0.061 0.000 1.045 56 V CA -0.537 61.789 62.300 0.043 0.000 0.945 56 V CB 1.656 33.514 31.823 0.059 0.000 0.993 56 V HN 0.658 nan 8.190 nan 0.000 0.464 57 R N 2.165 122.704 120.500 0.065 0.000 2.604 57 R HA 0.441 4.781 4.340 -0.000 0.000 0.281 57 R C -0.693 175.641 176.300 0.057 0.000 1.020 57 R CA -0.810 55.338 56.100 0.081 0.000 0.899 57 R CB 1.390 31.770 30.300 0.133 0.000 1.205 57 R HN 0.791 nan 8.270 nan 0.000 0.450 58 E N 1.493 121.722 120.200 0.048 0.000 2.508 58 E HA -0.002 4.348 4.350 -0.000 0.000 0.266 58 E C -0.546 176.077 176.600 0.039 0.000 1.010 58 E CA 0.435 56.857 56.400 0.037 0.000 0.955 58 E CB 0.531 30.250 29.700 0.032 0.000 0.946 58 E HN 0.374 nan 8.360 nan 0.000 0.454 59 V N 5.693 125.625 119.914 0.031 0.000 2.416 59 V HA -0.094 4.026 4.120 -0.000 0.000 0.267 59 V C 0.614 176.724 176.094 0.026 0.000 1.007 59 V CA 0.505 62.822 62.300 0.029 0.000 1.102 59 V CB 0.219 32.056 31.823 0.023 0.000 1.035 59 V HN 0.706 nan 8.190 nan 0.000 0.473 60 D N 3.245 123.663 120.400 0.029 0.000 2.084 60 D HA -0.094 4.546 4.640 -0.000 0.000 0.196 60 D C 1.434 177.745 176.300 0.018 0.000 0.985 60 D CA 0.910 54.924 54.000 0.024 0.000 0.826 60 D CB -0.085 40.730 40.800 0.025 0.000 0.978 60 D HN 0.708 nan 8.370 nan 0.000 0.456 61 R N 1.361 121.872 120.500 0.018 0.000 2.507 61 R HA 0.031 4.371 4.340 -0.000 0.000 0.341 61 R C -2.102 174.205 176.300 0.012 0.000 0.960 61 R CA -0.631 55.477 56.100 0.014 0.000 1.032 61 R CB 0.217 30.526 30.300 0.015 0.000 0.933 61 R HN 0.026 nan 8.270 nan 0.000 0.418 62 P HA -0.183 nan 4.420 nan 0.000 0.215 62 P C 1.356 178.661 177.300 0.009 0.000 1.163 62 P CA 1.965 65.070 63.100 0.009 0.000 0.894 62 P CB -0.082 31.622 31.700 0.008 0.000 0.791 63 G N -1.251 107.554 108.800 0.008 0.000 2.564 63 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.216 63 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.216 63 G C 0.597 175.502 174.900 0.008 0.000 1.124 63 G CA 0.330 45.434 45.100 0.008 0.000 0.764 63 G HN 0.384 nan 8.290 nan 0.000 0.550 64 S N -0.439 115.267 115.700 0.009 0.000 2.454 64 S HA 0.357 4.827 4.470 -0.000 0.000 0.306 64 S C 1.545 176.150 174.600 0.009 0.000 1.100 64 S CA -0.441 57.764 58.200 0.010 0.000 1.087 64 S CB 1.163 64.371 63.200 0.012 0.000 1.019 64 S HN 0.471 nan 8.310 nan 0.000 0.480 65 K N 2.952 123.357 120.400 0.008 0.000 2.242 65 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 65 K C 1.252 177.857 176.600 0.008 0.000 1.045 65 K CA 2.318 58.609 56.287 0.007 0.000 0.930 65 K CB -0.804 31.700 32.500 0.007 0.000 0.726 65 K HN 0.502 nan 8.250 nan 0.000 0.462 66 V N -1.024 118.895 119.914 0.009 0.000 3.630 66 V HA 0.037 4.157 4.120 -0.000 0.000 0.273 66 V C 0.432 176.533 176.094 0.012 0.000 1.248 66 V CA -0.336 61.970 62.300 0.010 0.000 1.170 66 V CB -1.352 30.477 31.823 0.011 0.000 0.899 66 V HN 0.268 nan 8.190 nan 0.000 0.457 67 N N 2.221 120.928 118.700 0.012 0.000 2.283 67 N HA -0.002 4.738 4.740 -0.000 0.000 0.236 67 N C 0.557 176.075 175.510 0.013 0.000 1.252 67 N CA 0.977 54.035 53.050 0.013 0.000 0.856 67 N CB 0.121 38.615 38.487 0.012 0.000 1.099 67 N HN 0.511 nan 8.380 nan 0.000 0.444 68 K N -0.435 119.973 120.400 0.014 0.000 3.167 68 K HA -0.194 4.126 4.320 -0.000 0.000 0.272 68 K C -1.434 175.174 176.600 0.013 0.000 1.137 68 K CA 1.024 57.319 56.287 0.014 0.000 0.800 68 K CB -1.410 31.097 32.500 0.011 0.000 1.253 68 K HN 0.672 nan 8.250 nan 0.000 0.497 69 K N 1.381 121.790 120.400 0.015 0.000 2.378 69 K HA 0.190 4.510 4.320 -0.000 0.000 0.252 69 K C -0.410 176.201 176.600 0.019 0.000 0.931 69 K CA -1.005 55.291 56.287 0.015 0.000 0.794 69 K CB 1.383 33.890 32.500 0.012 0.000 1.181 69 K HN 0.241 nan 8.250 nan 0.000 0.425 70 E N 2.806 123.018 120.200 0.020 0.000 2.415 70 E HA 0.052 4.402 4.350 -0.000 0.000 0.260 70 E C -0.526 176.087 176.600 0.022 0.000 1.016 70 E CA -0.288 56.127 56.400 0.025 0.000 0.924 70 E CB 0.441 30.157 29.700 0.026 0.000 0.961 70 E HN 0.320 nan 8.360 nan 0.000 0.459 71 V N 1.071 121.000 119.914 0.026 0.000 2.638 71 V HA 0.488 4.608 4.120 -0.000 0.000 0.306 71 V C 0.358 176.463 176.094 0.018 0.000 1.052 71 V CA -1.040 61.271 62.300 0.018 0.000 0.885 71 V CB 1.211 33.043 31.823 0.014 0.000 0.999 71 V HN 0.557 nan 8.190 nan 0.000 0.424 72 V N 1.605 121.527 119.914 0.013 0.000 2.740 72 V HA 0.555 4.675 4.120 -0.000 0.000 0.303 72 V C 0.005 176.081 176.094 -0.030 0.000 1.054 72 V CA 0.133 62.444 62.300 0.017 0.000 1.106 72 V CB 0.446 32.276 31.823 0.011 0.000 0.957 72 V HN 1.058 nan 8.190 nan 0.000 0.486 73 E N 3.145 123.295 120.200 -0.083 0.000 2.220 73 E HA 0.616 4.966 4.350 -0.000 0.000 0.256 73 E C -0.103 176.394 176.600 -0.172 0.000 0.881 73 E CA -0.736 55.563 56.400 -0.168 0.000 0.766 73 E CB 1.818 31.324 29.700 -0.324 0.000 1.187 73 E HN 1.182 nan 8.360 nan 0.000 0.419 74 A N 2.683 125.446 122.820 -0.095 0.000 2.580 74 A HA 0.075 4.395 4.320 -0.000 0.000 0.244 74 A C -0.037 177.472 177.584 -0.125 0.000 1.045 74 A CA 0.259 52.256 52.037 -0.068 0.000 0.761 74 A CB 0.242 19.215 19.000 -0.046 0.000 0.962 74 A HN 0.392 nan 8.150 nan 0.000 0.512 75 V N 3.200 123.054 119.914 -0.101 0.000 2.604 75 V HA 0.542 4.662 4.120 -0.000 0.000 0.305 75 V C 0.410 176.466 176.094 -0.062 0.000 1.043 75 V CA -0.251 61.989 62.300 -0.100 0.000 0.888 75 V CB 2.284 34.034 31.823 -0.121 0.000 0.995 75 V HN 1.021 nan 8.190 nan 0.000 0.429 76 T N 6.719 121.233 114.554 -0.066 0.000 2.771 76 T HA 0.519 4.869 4.350 -0.000 0.000 0.291 76 T C -0.200 174.428 174.700 -0.120 0.000 0.954 76 T CA -0.310 61.729 62.100 -0.101 0.000 1.045 76 T CB 0.108 68.914 68.868 -0.102 0.000 0.917 76 T HN 0.636 nan 8.240 nan 0.000 0.484 77 I N 3.562 124.002 120.570 -0.217 0.000 2.371 77 I HA 0.718 4.888 4.170 -0.000 0.000 0.290 77 I C -0.366 175.598 176.117 -0.256 0.000 1.028 77 I CA -0.671 60.485 61.300 -0.241 0.000 1.345 77 I CB 1.176 38.951 38.000 -0.374 0.000 1.407 77 I HN 0.289 nan 8.210 nan 0.000 0.501 78 V N 5.748 125.591 119.914 -0.120 0.000 2.443 78 V HA 0.422 4.542 4.120 -0.000 0.000 0.293 78 V C -0.353 175.750 176.094 0.014 0.000 1.021 78 V CA -0.334 61.910 62.300 -0.093 0.000 0.848 78 V CB 1.582 33.368 31.823 -0.061 0.000 0.998 78 V HN 0.881 nan 8.190 nan 0.000 0.424 79 E N 3.569 123.774 120.200 0.009 0.000 2.351 79 E HA 0.313 4.663 4.350 -0.000 0.000 0.266 79 E C 0.503 177.233 176.600 0.215 0.000 1.031 79 E CA 0.448 56.926 56.400 0.131 0.000 0.911 79 E CB 0.838 30.613 29.700 0.125 0.000 0.986 79 E HN 0.826 nan 8.360 nan 0.000 0.446 80 T N 0.440 115.121 114.554 0.211 0.000 3.516 80 T HA 0.349 4.699 4.350 -0.000 0.000 0.245 80 T C -2.554 172.327 174.700 0.301 0.000 1.077 80 T CA -2.239 60.047 62.100 0.310 0.000 1.222 80 T CB 0.079 69.042 68.868 0.158 0.000 1.045 80 T HN 0.101 nan 8.240 nan 0.000 0.585 81 P HA 0.114 nan 4.420 nan 0.000 0.266 81 P C -2.325 175.203 177.300 0.379 0.000 1.186 81 P CA -0.781 62.469 63.100 0.250 0.000 0.767 81 P CB -0.242 31.580 31.700 0.205 0.000 0.820 82 P HA -0.046 nan 4.420 nan 0.000 0.261 82 P C -0.388 177.072 177.300 0.266 0.000 1.173 82 P CA 1.057 64.359 63.100 0.336 0.000 0.760 82 P CB 0.233 32.030 31.700 0.161 0.000 0.783 83 M N 2.605 122.334 119.600 0.214 0.000 2.264 83 M HA 0.208 4.688 4.480 -0.000 0.000 0.352 83 M C 0.267 176.528 176.300 -0.065 0.000 1.173 83 M CA -0.939 54.326 55.300 -0.057 0.000 1.075 83 M CB 2.033 34.400 32.600 -0.389 0.000 1.621 83 M HN 0.055 nan 8.290 nan 0.000 0.457 84 V N 5.831 125.644 119.914 -0.167 0.000 2.387 84 V HA 0.149 4.269 4.120 -0.000 0.000 0.260 84 V C 0.258 176.207 176.094 -0.241 0.000 1.054 84 V CA -0.141 62.032 62.300 -0.212 0.000 0.967 84 V CB -0.204 31.467 31.823 -0.254 0.000 1.036 84 V HN 0.654 nan 8.190 nan 0.000 0.481 85 I N 7.007 127.496 120.570 -0.135 0.000 3.138 85 I HA -0.070 4.100 4.170 -0.000 0.000 0.286 85 I C 1.176 177.233 176.117 -0.099 0.000 1.194 85 I CA 0.590 61.825 61.300 -0.108 0.000 1.392 85 I CB 0.515 38.459 38.000 -0.093 0.000 1.476 85 I HN 0.548 nan 8.210 nan 0.000 0.579 86 V N 5.970 125.829 119.914 -0.091 0.000 2.949 86 V HA 0.349 4.469 4.120 -0.000 0.000 0.245 86 V C 0.945 177.010 176.094 -0.047 0.000 1.086 86 V CA 1.240 63.539 62.300 -0.001 0.000 1.097 86 V CB 0.660 32.542 31.823 0.098 0.000 0.762 86 V HN 0.745 nan 8.190 nan 0.000 0.470 87 G N -0.282 108.388 108.800 -0.215 0.000 2.731 87 G HA2 0.550 4.510 3.960 -0.000 0.000 0.298 87 G HA3 0.550 4.510 3.960 -0.000 0.000 0.298 87 G C -1.351 173.362 174.900 -0.312 0.000 1.424 87 G CA -0.627 44.181 45.100 -0.487 0.000 1.029 87 G HN 0.112 nan 8.290 nan 0.000 0.518 88 I N 1.590 122.004 120.570 -0.260 0.000 2.396 88 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 88 I C 0.164 176.163 176.117 -0.196 0.000 1.056 88 I CA -0.331 60.877 61.300 -0.152 0.000 1.365 88 I CB 1.513 39.470 38.000 -0.072 0.000 1.407 88 I HN 0.150 nan 8.210 nan 0.000 0.509 89 V N 7.180 126.991 119.914 -0.170 0.000 2.398 89 V HA 0.610 4.730 4.120 -0.000 0.000 0.286 89 V C 0.553 176.547 176.094 -0.167 0.000 1.026 89 V CA -0.317 61.834 62.300 -0.247 0.000 0.868 89 V CB 1.502 33.088 31.823 -0.395 0.000 0.982 89 V HN 0.816 nan 8.190 nan 0.000 0.443 90 G N 5.301 114.017 108.800 -0.140 0.000 2.415 90 G HA2 0.442 4.402 3.960 -0.000 0.000 0.269 90 G HA3 0.442 4.402 3.960 -0.000 0.000 0.269 90 G C -1.331 173.241 174.900 -0.546 0.000 1.209 90 G CA -0.079 44.863 45.100 -0.263 0.000 0.835 90 G HN 0.656 nan 8.290 nan 0.000 0.534 91 Y N 0.429 120.337 120.300 -0.652 0.000 2.429 91 Y HA 0.458 5.008 4.550 -0.000 0.000 0.342 91 Y C 0.294 175.926 175.900 -0.448 0.000 1.004 91 Y CA -0.808 57.055 58.100 -0.395 0.000 1.075 91 Y CB 2.343 40.672 38.460 -0.218 0.000 1.214 91 Y HN 0.425 nan 8.280 nan 0.000 0.455 92 V N 3.587 123.515 119.914 0.023 0.000 2.539 92 V HA 0.332 4.452 4.120 -0.000 0.000 0.292 92 V C -0.264 175.895 176.094 0.109 0.000 1.045 92 V CA -0.636 61.735 62.300 0.119 0.000 0.945 92 V CB 1.274 33.239 31.823 0.236 0.000 0.993 92 V HN 0.675 nan 8.190 nan 0.000 0.464 93 E N 4.095 124.359 120.200 0.105 0.000 2.265 93 E HA 0.263 4.613 4.350 -0.000 0.000 0.272 93 E C 0.064 176.712 176.600 0.080 0.000 1.067 93 E CA 0.194 56.640 56.400 0.078 0.000 0.900 93 E CB 1.025 30.765 29.700 0.065 0.000 1.017 93 E HN 0.924 nan 8.360 nan 0.000 0.431 94 T N 0.668 115.263 114.554 0.069 0.000 2.908 94 T HA 0.425 4.775 4.350 -0.000 0.000 0.290 94 T C -1.910 172.816 174.700 0.042 0.000 1.034 94 T CA -2.170 59.966 62.100 0.060 0.000 1.010 94 T CB 1.899 70.807 68.868 0.067 0.000 1.068 94 T HN -0.047 nan 8.240 nan 0.000 0.481 95 P HA -0.158 nan 4.420 nan 0.000 0.217 95 P C 1.516 178.831 177.300 0.024 0.000 1.158 95 P CA 1.032 64.147 63.100 0.025 0.000 0.887 95 P CB 0.070 31.783 31.700 0.022 0.000 0.792 96 R N -0.597 119.920 120.500 0.027 0.000 2.397 96 R HA 0.091 4.431 4.340 -0.000 0.000 0.213 96 R C 1.356 177.672 176.300 0.026 0.000 1.102 96 R CA 1.174 57.289 56.100 0.025 0.000 1.040 96 R CB -1.303 29.014 30.300 0.029 0.000 0.844 96 R HN 0.375 nan 8.270 nan 0.000 0.478 97 G N -0.084 108.733 108.800 0.028 0.000 2.466 97 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.316 97 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.316 97 G C -0.994 173.927 174.900 0.035 0.000 1.270 97 G CA -0.941 44.174 45.100 0.024 0.000 0.982 97 G HN 0.040 nan 8.290 nan 0.000 0.506 98 L N 1.355 122.591 121.223 0.022 0.000 2.462 98 L HA 0.390 4.730 4.340 -0.000 0.000 0.283 98 L C 1.369 178.311 176.870 0.120 0.000 1.166 98 L CA 0.570 55.426 54.840 0.026 0.000 0.964 98 L CB -0.713 41.294 42.059 -0.086 0.000 1.294 98 L HN 0.464 nan 8.230 nan 0.000 0.449 99 R N 0.897 121.492 120.500 0.158 0.000 2.486 99 R HA 0.303 4.643 4.340 -0.000 0.000 0.286 99 R C 0.332 176.744 176.300 0.188 0.000 0.999 99 R CA -0.570 55.629 56.100 0.166 0.000 0.993 99 R CB 1.465 31.819 30.300 0.089 0.000 1.084 99 R HN 0.403 nan 8.270 nan 0.000 0.487 100 T N 2.417 116.973 114.554 0.004 0.000 2.817 100 T HA -0.017 4.333 4.350 -0.000 0.000 0.295 100 T C 0.688 175.221 174.700 -0.278 0.000 0.958 100 T CA -0.011 61.847 62.100 -0.402 0.000 1.157 100 T CB 0.072 68.649 68.868 -0.484 0.000 0.898 100 T HN 0.409 nan 8.240 nan 0.000 0.536 101 F N 5.678 125.399 119.950 -0.383 0.000 2.044 101 F HA 0.441 4.968 4.527 -0.000 0.000 0.286 101 F C 0.935 176.513 175.800 -0.371 0.000 1.173 101 F CA 0.899 58.654 58.000 -0.408 0.000 1.141 101 F CB 0.123 38.812 39.000 -0.518 0.000 1.012 101 F HN 0.484 nan 8.300 nan 0.000 0.482 102 K N -1.151 118.647 120.400 -1.004 0.000 2.469 102 K HA 0.375 4.695 4.320 -0.000 0.000 0.268 102 K C -1.378 175.010 176.600 -0.353 0.000 1.027 102 K CA -0.871 54.972 56.287 -0.740 0.000 0.893 102 K CB 1.872 33.855 32.500 -0.861 0.000 1.460 102 K HN 0.100 nan 8.250 nan 0.000 0.449 103 T N 0.562 114.947 114.554 -0.282 0.000 2.887 103 T HA 0.563 4.913 4.350 -0.000 0.000 0.288 103 T C -0.852 173.728 174.700 -0.201 0.000 1.021 103 T CA -0.743 61.194 62.100 -0.272 0.000 1.000 103 T CB 0.581 69.199 68.868 -0.416 0.000 1.034 103 T HN 0.368 nan 8.240 nan 0.000 0.467 104 I N 4.549 124.998 120.570 -0.201 0.000 2.371 104 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 104 I C -0.391 175.553 176.117 -0.287 0.000 1.028 104 I CA -0.430 60.786 61.300 -0.140 0.000 1.345 104 I CB 0.506 38.459 38.000 -0.078 0.000 1.407 104 I HN 0.525 nan 8.210 nan 0.000 0.501 105 F N 3.944 123.868 119.950 -0.043 0.000 2.450 105 F HA 0.671 5.198 4.527 -0.000 0.000 0.328 105 F C 0.819 176.598 175.800 -0.035 0.000 1.068 105 F CA -0.366 57.612 58.000 -0.037 0.000 1.007 105 F CB 1.330 40.306 39.000 -0.040 0.000 1.251 105 F HN 0.454 nan 8.300 nan 0.000 0.492 106 A N 1.370 124.315 122.820 0.208 0.000 2.336 106 A HA 0.466 4.786 4.320 -0.000 0.000 0.291 106 A C 0.730 178.337 177.584 0.038 0.000 1.266 106 A CA -0.333 51.760 52.037 0.094 0.000 0.891 106 A CB 0.372 19.423 19.000 0.085 0.000 1.366 106 A HN 0.808 nan 8.150 nan 0.000 0.507 107 E N 0.005 120.169 120.200 -0.061 0.000 2.022 107 E HA 0.012 4.362 4.350 -0.000 0.000 0.190 107 E C 0.023 176.495 176.600 -0.213 0.000 0.973 107 E CA 0.908 57.184 56.400 -0.205 0.000 0.816 107 E CB -0.316 29.154 29.700 -0.384 0.000 0.781 107 E HN 0.629 nan 8.360 nan 0.000 0.456 108 H N 0.959 120.045 119.070 0.026 0.000 2.929 108 H HA 0.186 4.742 4.556 -0.000 0.000 0.317 108 H C 0.281 175.633 175.328 0.040 0.000 1.031 108 H CA 0.289 56.352 56.048 0.026 0.000 1.466 108 H CB -0.156 29.619 29.762 0.020 0.000 1.482 108 H HN 0.204 nan 8.280 nan 0.000 0.561 109 I N -1.039 119.620 120.570 0.149 0.000 2.608 109 I HA 0.335 4.505 4.170 -0.000 0.000 0.295 109 I C 0.329 176.528 176.117 0.137 0.000 1.049 109 I CA -1.112 60.270 61.300 0.137 0.000 1.063 109 I CB 2.141 40.196 38.000 0.090 0.000 1.248 109 I HN 0.333 nan 8.210 nan 0.000 0.424 110 S N 3.687 119.492 115.700 0.175 0.000 2.575 110 S HA -0.069 4.401 4.470 -0.000 0.000 0.295 110 S C 1.327 175.985 174.600 0.097 0.000 1.267 110 S CA 0.507 58.800 58.200 0.154 0.000 1.074 110 S CB 0.157 63.507 63.200 0.251 0.000 0.829 110 S HN 0.952 nan 8.310 nan 0.000 0.497 111 D N 4.106 124.547 120.400 0.068 0.000 2.157 111 D HA -0.238 4.402 4.640 -0.000 0.000 0.191 111 D C 1.026 177.346 176.300 0.032 0.000 1.004 111 D CA 1.654 55.681 54.000 0.045 0.000 0.854 111 D CB -0.410 40.416 40.800 0.043 0.000 0.936 111 D HN 0.715 nan 8.370 nan 0.000 0.446 112 E N 0.019 120.236 120.200 0.029 0.000 2.401 112 E HA -0.088 4.262 4.350 -0.000 0.000 0.199 112 E C 2.130 178.697 176.600 -0.055 0.000 1.023 112 E CA 0.184 56.585 56.400 0.001 0.000 0.859 112 E CB -0.923 28.777 29.700 0.001 0.000 0.780 112 E HN 0.487 nan 8.360 nan 0.000 0.523 113 C N 1.386 120.642 119.300 -0.073 0.000 2.388 113 C HA -0.144 4.316 4.460 -0.000 0.000 0.277 113 C C 2.042 176.984 174.990 -0.079 0.000 1.210 113 C CA 0.898 59.824 59.018 -0.153 0.000 1.743 113 C CB -0.637 27.098 27.740 -0.008 0.000 2.047 113 C HN 0.233 nan 8.230 nan 0.000 0.458 114 K N 0.400 120.776 120.400 -0.040 0.000 3.277 114 K HA 0.008 4.328 4.320 -0.000 0.000 0.291 114 K C 1.577 178.206 176.600 0.048 0.000 0.994 114 K CA -0.077 56.204 56.287 -0.009 0.000 1.147 114 K CB -0.278 32.193 32.500 -0.049 0.000 1.185 114 K HN 0.337 nan 8.250 nan 0.000 0.422 115 R N 1.241 121.762 120.500 0.035 0.000 2.185 115 R HA -0.159 4.181 4.340 -0.000 0.000 0.247 115 R C 0.577 176.941 176.300 0.106 0.000 1.159 115 R CA 1.112 57.248 56.100 0.061 0.000 0.988 115 R CB -0.324 29.992 30.300 0.026 0.000 0.871 115 R HN 0.201 nan 8.270 nan 0.000 0.458 116 R N 1.038 121.605 120.500 0.111 0.000 2.816 116 R HA -0.128 4.212 4.340 -0.000 0.000 0.344 116 R C -1.000 175.401 176.300 0.169 0.000 1.065 116 R CA 0.011 56.184 56.100 0.122 0.000 0.995 116 R CB -0.918 29.507 30.300 0.208 0.000 0.984 116 R HN 0.062 nan 8.270 nan 0.000 0.435 117 F N 6.054 126.005 119.950 0.003 0.000 2.506 117 F HA -0.004 4.523 4.527 -0.000 0.000 0.371 117 F C -0.242 175.542 175.800 -0.026 0.000 1.078 117 F CA -0.443 57.534 58.000 -0.039 0.000 1.195 117 F CB 0.277 39.216 39.000 -0.102 0.000 1.099 117 F HN 0.400 nan 8.300 nan 0.000 0.548 118 Y N 3.933 123.845 120.300 -0.646 0.000 2.691 118 Y HA 0.557 5.107 4.550 -0.000 0.000 0.338 118 Y C -0.799 174.819 175.900 -0.470 0.000 1.148 118 Y CA -1.235 56.633 58.100 -0.386 0.000 1.430 118 Y CB 0.034 38.360 38.460 -0.224 0.000 1.303 118 Y HN 0.495 nan 8.280 nan 0.000 0.499 119 K N 2.938 123.143 120.400 -0.326 0.000 2.482 119 K HA 0.504 4.824 4.320 -0.000 0.000 0.251 119 K C -1.918 174.744 176.600 0.103 0.000 0.936 119 K CA -0.788 55.464 56.287 -0.058 0.000 0.791 119 K CB 1.240 33.794 32.500 0.090 0.000 1.213 119 K HN 0.651 nan 8.250 nan 0.000 0.428 120 N N 3.373 122.163 118.700 0.151 0.000 2.707 120 N HA 0.282 5.022 4.740 -0.000 0.000 0.249 120 N C -2.162 173.495 175.510 0.244 0.000 1.299 120 N CA -0.555 52.597 53.050 0.170 0.000 0.769 120 N CB 0.563 39.130 38.487 0.133 0.000 1.236 120 N HN 0.484 nan 8.380 nan 0.000 0.524 121 W N 0.848 122.192 121.300 0.074 0.000 3.033 121 W HA 0.357 5.017 4.660 -0.000 0.000 0.336 121 W C -0.042 176.565 176.519 0.147 0.000 1.173 121 W CA -0.454 56.946 57.345 0.091 0.000 1.185 121 W CB 0.717 30.222 29.460 0.076 0.000 1.425 121 W HN 0.484 nan 8.180 nan 0.000 0.536 122 H N 2.374 120.921 119.070 -0.872 0.000 2.394 122 H HA -0.242 4.314 4.556 -0.000 0.000 0.322 122 H C -0.049 175.138 175.328 -0.235 0.000 1.012 122 H CA 1.316 56.951 56.048 -0.688 0.000 1.084 122 H CB -0.490 28.747 29.762 -0.875 0.000 1.597 122 H HN 0.379 nan 8.280 nan 0.000 0.375 123 K N 1.053 121.299 120.400 -0.255 0.000 2.451 123 K HA 0.318 4.638 4.320 -0.000 0.000 0.280 123 K C 0.696 177.138 176.600 -0.263 0.000 1.020 123 K CA 0.336 56.520 56.287 -0.172 0.000 1.008 123 K CB 1.224 33.675 32.500 -0.080 0.000 0.917 123 K HN 0.398 nan 8.250 nan 0.000 0.478 124 S N 2.575 118.168 115.700 -0.178 0.000 3.831 124 S HA 0.240 4.710 4.470 -0.000 0.000 0.222 124 S C -0.165 174.393 174.600 -0.069 0.000 1.036 124 S CA -0.834 57.272 58.200 -0.157 0.000 1.519 124 S CB 0.035 63.146 63.200 -0.147 0.000 1.039 124 S HN 0.741 nan 8.310 nan 0.000 0.690 125 K N 1.192 121.566 120.400 -0.043 0.000 2.518 125 K HA 0.071 4.391 4.320 -0.000 0.000 0.276 125 K C -0.908 175.700 176.600 0.013 0.000 0.974 125 K CA 0.021 56.302 56.287 -0.010 0.000 0.986 125 K CB 0.111 32.606 32.500 -0.007 0.000 0.901 125 K HN 0.324 nan 8.250 nan 0.000 0.497 126 K N 4.128 124.559 120.400 0.052 0.000 2.366 126 K HA -0.083 4.237 4.320 -0.000 0.000 0.279 126 K C -0.376 176.250 176.600 0.043 0.000 1.098 126 K CA 0.409 56.771 56.287 0.125 0.000 1.087 126 K CB 0.064 32.671 32.500 0.178 0.000 0.901 126 K HN 0.450 nan 8.250 nan 0.000 0.463 127 K N 1.056 121.396 120.400 -0.099 0.000 2.455 127 K HA 0.058 4.378 4.320 -0.000 0.000 0.269 127 K C -0.094 176.213 176.600 -0.488 0.000 0.972 127 K CA 0.051 56.139 56.287 -0.331 0.000 0.938 127 K CB 0.484 32.735 32.500 -0.416 0.000 0.931 127 K HN 0.443 nan 8.250 nan 0.000 0.507 128 A N 3.677 126.314 122.820 -0.306 0.000 2.981 128 A HA 0.188 4.508 4.320 -0.000 0.000 0.280 128 A C -0.729 176.741 177.584 -0.190 0.000 1.797 128 A CA -0.579 51.359 52.037 -0.164 0.000 1.456 128 A CB -1.298 17.673 19.000 -0.049 0.000 1.057 128 A HN 0.526 nan 8.150 nan 0.000 0.602 129 F N 0.861 120.840 119.950 0.049 0.000 2.572 129 F HA 0.229 4.756 4.527 -0.000 0.000 0.370 129 F C 1.446 177.273 175.800 0.045 0.000 1.103 129 F CA 1.018 59.049 58.000 0.052 0.000 1.286 129 F CB 0.633 39.659 39.000 0.044 0.000 1.105 129 F HN 0.427 nan 8.300 nan 0.000 0.583 130 T N 1.910 116.596 114.554 0.219 0.000 2.850 130 T HA 0.391 4.741 4.350 -0.000 0.000 0.269 130 T C -0.166 174.621 174.700 0.144 0.000 1.075 130 T CA -0.807 61.375 62.100 0.137 0.000 0.987 130 T CB 0.628 69.537 68.868 0.068 0.000 1.889 130 T HN 0.253 nan 8.240 nan 0.000 0.584 131 K N 0.836 121.297 120.400 0.102 0.000 2.098 131 K HA 0.328 4.648 4.320 -0.000 0.000 0.258 131 K C -0.936 175.704 176.600 0.066 0.000 0.973 131 K CA -0.367 55.978 56.287 0.097 0.000 0.898 131 K CB 1.027 33.586 32.500 0.097 0.000 1.057 131 K HN 0.614 nan 8.250 nan 0.000 0.447 132 Y N 0.227 120.514 120.300 -0.023 0.000 2.301 132 Y HA 0.099 4.649 4.550 -0.000 0.000 0.328 132 Y C 0.543 176.356 175.900 -0.145 0.000 1.242 132 Y CA -0.076 57.987 58.100 -0.062 0.000 1.323 132 Y CB 0.959 39.383 38.460 -0.059 0.000 1.266 132 Y HN 0.642 nan 8.280 nan 0.000 0.527 133 C N 4.374 123.161 119.300 -0.855 0.000 2.365 133 C HA 0.666 5.126 4.460 -0.000 0.000 0.374 133 C C -0.949 173.814 174.990 -0.377 0.000 1.318 133 C CA -0.640 58.037 59.018 -0.567 0.000 2.239 133 C CB -0.060 27.400 27.740 -0.467 0.000 2.144 133 C HN 0.879 nan 8.230 nan 0.000 0.581 134 K N 1.109 121.338 120.400 -0.285 0.000 2.385 134 K HA 0.666 4.986 4.320 -0.000 0.000 0.248 134 K C -0.412 176.149 176.600 -0.065 0.000 0.955 134 K CA -0.641 55.544 56.287 -0.171 0.000 0.816 134 K CB 1.198 33.520 32.500 -0.297 0.000 1.250 134 K HN 0.734 nan 8.250 nan 0.000 0.434 135 K N -0.826 119.571 120.400 -0.005 0.000 3.124 135 K HA 0.243 4.563 4.320 -0.000 0.000 0.255 135 K C -0.611 176.060 176.600 0.118 0.000 1.513 135 K CA -0.542 55.777 56.287 0.054 0.000 1.066 135 K CB -0.249 32.300 32.500 0.081 0.000 2.122 135 K HN 0.486 nan 8.250 nan 0.000 0.398 136 W N 6.449 127.746 121.300 -0.005 0.000 2.804 136 W HA 0.090 4.750 4.660 -0.000 0.000 0.360 136 W C -0.703 175.817 176.519 0.002 0.000 1.386 136 W CA -0.126 57.218 57.345 -0.002 0.000 1.407 136 W CB -0.092 29.367 29.460 -0.002 0.000 1.534 136 W HN 0.405 nan 8.180 nan 0.000 0.552 137 Q N 4.093 124.080 119.800 0.310 0.000 3.008 137 Q HA 0.043 4.383 4.340 -0.000 0.000 0.307 137 Q C -0.231 175.886 176.000 0.196 0.000 1.273 137 Q CA -0.459 55.432 55.803 0.146 0.000 1.091 137 Q CB 0.200 28.938 28.738 0.001 0.000 1.393 137 Q HN 0.409 nan 8.270 nan 0.000 0.521 138 D N 1.610 122.154 120.400 0.241 0.000 2.540 138 D HA 0.103 4.743 4.640 -0.000 0.000 0.237 138 D C 1.003 177.344 176.300 0.069 0.000 1.181 138 D CA 0.131 54.243 54.000 0.186 0.000 1.119 138 D CB 0.365 41.335 40.800 0.284 0.000 1.119 138 D HN 0.507 nan 8.370 nan 0.000 0.498 139 A N 3.412 126.270 122.820 0.062 0.000 1.917 139 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 139 A C 1.899 179.508 177.584 0.042 0.000 1.182 139 A CA 1.450 53.511 52.037 0.040 0.000 0.633 139 A CB -0.106 18.918 19.000 0.040 0.000 0.819 139 A HN 0.499 nan 8.150 nan 0.000 0.448 140 D N -0.492 119.939 120.400 0.053 0.000 2.077 140 D HA -0.093 4.547 4.640 -0.000 0.000 0.196 140 D C 2.206 178.541 176.300 0.058 0.000 0.986 140 D CA 1.498 55.529 54.000 0.052 0.000 0.829 140 D CB -0.847 39.984 40.800 0.052 0.000 0.983 140 D HN 0.424 nan 8.370 nan 0.000 0.453 141 G N 1.877 110.719 108.800 0.069 0.000 2.599 141 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.219 141 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.219 141 G C 1.687 176.626 174.900 0.065 0.000 1.193 141 G CA 0.990 46.133 45.100 0.073 0.000 0.778 141 G HN 0.126 nan 8.290 nan 0.000 0.589 142 K N 0.902 121.323 120.400 0.035 0.000 2.009 142 K HA -0.113 4.207 4.320 -0.000 0.000 0.210 142 K C 2.432 179.073 176.600 0.069 0.000 1.049 142 K CA 1.777 58.082 56.287 0.031 0.000 0.929 142 K CB -0.548 31.942 32.500 -0.015 0.000 0.714 142 K HN 0.439 nan 8.250 nan 0.000 0.440 143 K N 1.065 121.499 120.400 0.057 0.000 2.000 143 K HA -0.280 4.040 4.320 -0.000 0.000 0.218 143 K C 2.291 178.936 176.600 0.076 0.000 1.053 143 K CA 2.421 58.743 56.287 0.059 0.000 0.946 143 K CB -0.275 32.250 32.500 0.042 0.000 0.723 143 K HN 0.383 nan 8.250 nan 0.000 0.446 144 Q N 0.726 120.569 119.800 0.072 0.000 2.014 144 Q HA -0.229 4.111 4.340 -0.000 0.000 0.207 144 Q C 2.281 178.350 176.000 0.114 0.000 0.993 144 Q CA 2.058 57.904 55.803 0.072 0.000 0.850 144 Q CB -0.724 28.049 28.738 0.058 0.000 0.916 144 Q HN 0.393 nan 8.270 nan 0.000 0.417 145 L N 0.823 122.149 121.223 0.172 0.000 1.997 145 L HA -0.271 4.069 4.340 -0.000 0.000 0.216 145 L C 2.885 180.003 176.870 0.414 0.000 1.074 145 L CA 2.227 57.252 54.840 0.307 0.000 0.763 145 L CB -0.781 41.500 42.059 0.371 0.000 0.890 145 L HN 0.495 nan 8.230 nan 0.000 0.434 146 E N -0.105 120.313 120.200 0.363 0.000 2.085 146 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 146 E C 2.423 179.133 176.600 0.183 0.000 0.994 146 E CA 0.957 57.573 56.400 0.360 0.000 0.801 146 E CB 0.135 29.986 29.700 0.251 0.000 0.743 146 E HN 0.293 nan 8.360 nan 0.000 0.453 147 R N 0.936 121.489 120.500 0.089 0.000 2.083 147 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 147 R C 1.852 178.118 176.300 -0.057 0.000 1.137 147 R CA 1.601 57.699 56.100 -0.004 0.000 0.951 147 R CB -0.832 29.469 30.300 0.002 0.000 0.851 147 R HN 0.351 nan 8.270 nan 0.000 0.434 148 D N 0.420 120.800 120.400 -0.033 0.000 2.108 148 D HA -0.179 4.461 4.640 -0.000 0.000 0.190 148 D C 1.979 178.114 176.300 -0.276 0.000 0.995 148 D CA 1.281 55.196 54.000 -0.142 0.000 0.834 148 D CB -0.705 40.020 40.800 -0.125 0.000 0.967 148 D HN 0.130 nan 8.370 nan 0.000 0.446 149 F N 1.518 121.347 119.950 -0.203 0.000 2.120 149 F HA -0.235 4.292 4.527 -0.000 0.000 0.300 149 F C 2.767 178.344 175.800 -0.371 0.000 1.095 149 F CA 1.597 59.485 58.000 -0.185 0.000 1.249 149 F CB -0.729 38.119 39.000 -0.252 0.000 0.995 149 F HN -0.012 nan 8.300 nan 0.000 0.480 150 S N -0.474 114.904 115.700 -0.537 0.000 2.368 150 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 150 S C 2.257 176.616 174.600 -0.403 0.000 1.030 150 S CA 1.174 58.865 58.200 -0.849 0.000 0.999 150 S CB -1.180 61.662 63.200 -0.596 0.000 0.844 150 S HN 0.464 nan 8.310 nan 0.000 0.459 151 S N 2.774 118.323 115.700 -0.251 0.000 2.359 151 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 151 S C 2.057 176.564 174.600 -0.154 0.000 1.035 151 S CA 1.532 59.630 58.200 -0.170 0.000 1.018 151 S CB -0.985 62.131 63.200 -0.140 0.000 0.876 151 S HN 0.517 nan 8.310 nan 0.000 0.448 152 M N 0.856 120.341 119.600 -0.192 0.000 2.124 152 M HA -0.206 4.274 4.480 -0.000 0.000 0.253 152 M C 1.569 177.835 176.300 -0.058 0.000 1.077 152 M CA 2.004 57.207 55.300 -0.161 0.000 1.085 152 M CB -0.531 31.913 32.600 -0.261 0.000 1.320 152 M HN 0.221 nan 8.290 nan 0.000 0.404 153 K N -0.328 120.079 120.400 0.012 0.000 3.510 153 K HA -0.197 4.123 4.320 -0.000 0.000 0.312 153 K C -0.178 176.480 176.600 0.097 0.000 1.271 153 K CA 1.401 57.739 56.287 0.085 0.000 1.002 153 K CB -1.583 30.938 32.500 0.035 0.000 1.262 153 K HN 0.533 nan 8.250 nan 0.000 0.424 154 K N 0.473 120.911 120.400 0.063 0.000 2.609 154 K HA -0.109 4.211 4.320 -0.000 0.000 0.216 154 K C -0.282 176.463 176.600 0.242 0.000 0.994 154 K CA 0.559 56.905 56.287 0.098 0.000 1.191 154 K CB -0.644 31.872 32.500 0.028 0.000 1.056 154 K HN 0.214 nan 8.250 nan 0.000 0.253 155 Y N 0.026 120.375 120.300 0.083 0.000 2.326 155 Y HA -0.011 4.539 4.550 -0.000 0.000 0.320 155 Y C 0.478 176.439 175.900 0.102 0.000 1.183 155 Y CA -1.340 56.835 58.100 0.124 0.000 1.472 155 Y CB -0.300 38.221 38.460 0.103 0.000 1.213 155 Y HN 0.519 nan 8.280 nan 0.000 0.449 156 C N 1.325 120.684 119.300 0.099 0.000 2.051 156 C HA 0.231 4.691 4.460 -0.000 0.000 0.253 156 C C 0.971 175.999 174.990 0.062 0.000 2.895 156 C CA 0.217 59.274 59.018 0.066 0.000 1.758 156 C CB -0.608 27.141 27.740 0.015 0.000 1.950 156 C HN 0.815 nan 8.230 nan 0.000 0.451 157 Q N 0.502 120.290 119.800 -0.020 0.000 3.985 157 Q HA -0.091 4.249 4.340 -0.000 0.000 0.392 157 Q C -0.038 175.984 176.000 0.037 0.000 1.089 157 Q CA 0.406 56.181 55.803 -0.047 0.000 1.233 157 Q CB -0.551 28.061 28.738 -0.209 0.000 1.159 157 Q HN 1.089 nan 8.270 nan 0.000 0.517 158 V N 6.054 126.021 119.914 0.089 0.000 2.699 158 V HA -0.153 3.967 4.120 -0.000 0.000 0.296 158 V C 0.330 176.507 176.094 0.138 0.000 1.030 158 V CA 0.651 63.036 62.300 0.142 0.000 1.219 158 V CB -0.887 30.986 31.823 0.083 0.000 0.848 158 V HN 0.766 nan 8.190 nan 0.000 0.468 159 I N 5.993 126.710 120.570 0.244 0.000 2.734 159 I HA -0.246 3.924 4.170 -0.000 0.000 0.128 159 I C 0.873 177.068 176.117 0.131 0.000 0.883 159 I CA 1.465 62.899 61.300 0.224 0.000 2.784 159 I CB -0.333 37.802 38.000 0.225 0.000 0.554 159 I HN 0.680 nan 8.210 nan 0.000 0.352 160 R N 4.814 125.401 120.500 0.145 0.000 2.428 160 R HA 0.704 5.044 4.340 -0.000 0.000 0.294 160 R C -0.822 175.514 176.300 0.059 0.000 1.000 160 R CA -0.965 55.187 56.100 0.086 0.000 0.960 160 R CB 1.524 31.889 30.300 0.109 0.000 1.076 160 R HN 0.326 nan 8.270 nan 0.000 0.475 161 V N 4.844 124.780 119.914 0.038 0.000 2.407 161 V HA 0.210 4.330 4.120 -0.000 0.000 0.278 161 V C 0.088 176.182 176.094 -0.000 0.000 1.037 161 V CA -0.745 61.553 62.300 -0.004 0.000 0.900 161 V CB 1.324 33.146 31.823 -0.002 0.000 0.983 161 V HN 0.548 nan 8.190 nan 0.000 0.459 162 I N 5.087 125.632 120.570 -0.042 0.000 2.581 162 I HA 0.368 4.538 4.170 -0.000 0.000 0.285 162 I C 0.674 176.784 176.117 -0.013 0.000 1.129 162 I CA 1.157 62.449 61.300 -0.014 0.000 1.397 162 I CB 0.366 38.335 38.000 -0.052 0.000 1.399 162 I HN 0.720 nan 8.210 nan 0.000 0.537 163 A N 7.078 129.906 122.820 0.013 0.000 2.414 163 A HA 0.755 5.075 4.320 -0.000 0.000 0.306 163 A C -0.680 176.927 177.584 0.038 0.000 1.054 163 A CA -0.598 51.416 52.037 -0.037 0.000 0.724 163 A CB 1.046 20.006 19.000 -0.067 0.000 1.267 163 A HN 0.818 nan 8.150 nan 0.000 0.418 164 H N -0.150 118.936 119.070 0.027 0.000 2.797 164 H HA 0.771 5.327 4.556 -0.000 0.000 0.372 164 H C -0.756 174.592 175.328 0.033 0.000 1.168 164 H CA -0.114 55.965 56.048 0.052 0.000 1.163 164 H CB 1.725 31.541 29.762 0.091 0.000 1.778 164 H HN 0.610 nan 8.280 nan 0.000 0.551 165 T N 0.151 114.893 114.554 0.313 0.000 2.806 165 T HA 0.159 4.509 4.350 -0.000 0.000 0.290 165 T C 0.085 174.966 174.700 0.302 0.000 0.966 165 T CA -0.983 61.270 62.100 0.254 0.000 1.060 165 T CB 1.157 70.209 68.868 0.306 0.000 0.927 165 T HN 0.625 nan 8.240 nan 0.000 0.485 166 Q N 3.654 123.594 119.800 0.233 0.000 2.837 166 Q HA 0.198 4.538 4.340 -0.000 0.000 0.235 166 Q C 1.246 177.288 176.000 0.070 0.000 1.348 166 Q CA -0.300 55.602 55.803 0.166 0.000 0.990 166 Q CB 0.139 28.964 28.738 0.146 0.000 1.570 166 Q HN 0.767 nan 8.270 nan 0.000 0.575 167 M N 0.318 119.921 119.600 0.004 0.000 2.144 167 M HA -0.284 4.196 4.480 -0.000 0.000 0.260 167 M C 2.145 178.358 176.300 -0.145 0.000 1.067 167 M CA 1.729 56.918 55.300 -0.186 0.000 1.095 167 M CB -0.332 32.150 32.600 -0.197 0.000 1.365 167 M HN 0.514 nan 8.290 nan 0.000 0.406 168 R N 1.113 121.578 120.500 -0.058 0.000 2.133 168 R HA -0.192 4.148 4.340 -0.000 0.000 0.247 168 R C 1.868 178.159 176.300 -0.014 0.000 1.151 168 R CA 1.493 57.573 56.100 -0.033 0.000 0.971 168 R CB -0.443 29.855 30.300 -0.003 0.000 0.866 168 R HN 0.423 nan 8.270 nan 0.000 0.447 169 L N 0.847 122.074 121.223 0.008 0.000 2.265 169 L HA -0.086 4.254 4.340 -0.000 0.000 0.215 169 L C 0.404 177.296 176.870 0.036 0.000 1.117 169 L CA 0.302 55.165 54.840 0.039 0.000 0.782 169 L CB -0.322 41.783 42.059 0.075 0.000 0.914 169 L HN 0.104 nan 8.230 nan 0.000 0.441 170 L N -0.238 120.971 121.223 -0.023 0.000 2.322 170 L HA 0.285 4.625 4.340 -0.000 0.000 0.279 170 L C -1.298 175.558 176.870 -0.023 0.000 1.036 170 L CA -1.892 52.944 54.840 -0.007 0.000 0.807 170 L CB 0.238 42.218 42.059 -0.131 0.000 1.226 170 L HN -0.245 nan 8.230 nan 0.000 0.433 171 P HA -0.155 nan 4.420 nan 0.000 0.223 171 P C 0.689 177.916 177.300 -0.122 0.000 1.140 171 P CA 0.601 63.669 63.100 -0.053 0.000 0.783 171 P CB 0.112 31.767 31.700 -0.075 0.000 0.759 172 L N 1.658 122.818 121.223 -0.104 0.000 2.742 172 L HA -0.052 4.288 4.340 -0.000 0.000 0.275 172 L C 1.867 178.657 176.870 -0.133 0.000 1.141 172 L CA 0.710 55.475 54.840 -0.125 0.000 0.987 172 L CB -0.372 41.588 42.059 -0.165 0.000 1.319 172 L HN 0.134 nan 8.230 nan 0.000 0.478 173 R N 4.072 124.509 120.500 -0.105 0.000 2.265 173 R HA -0.269 4.071 4.340 -0.000 0.000 0.256 173 R C 0.458 176.707 176.300 -0.085 0.000 1.120 173 R CA 2.149 58.197 56.100 -0.087 0.000 0.956 173 R CB -0.710 29.548 30.300 -0.070 0.000 0.925 173 R HN 0.798 nan 8.270 nan 0.000 0.448 174 Q N 1.676 121.424 119.800 -0.086 0.000 2.348 174 Q HA 0.144 4.484 4.340 -0.000 0.000 0.251 174 Q C -0.179 175.770 176.000 -0.085 0.000 1.113 174 Q CA -0.153 55.604 55.803 -0.077 0.000 0.902 174 Q CB 1.188 29.889 28.738 -0.062 0.000 1.333 174 Q HN 0.320 nan 8.270 nan 0.000 0.457 175 K N 1.550 121.909 120.400 -0.069 0.000 2.286 175 K HA -0.190 4.130 4.320 -0.000 0.000 0.203 175 K C 0.512 177.092 176.600 -0.033 0.000 1.045 175 K CA 1.099 57.354 56.287 -0.054 0.000 0.935 175 K CB -0.062 32.412 32.500 -0.044 0.000 0.737 175 K HN 0.327 nan 8.250 nan 0.000 0.460 176 K N 2.300 122.691 120.400 -0.016 0.000 2.250 176 K HA 0.029 4.349 4.320 -0.000 0.000 0.277 176 K C -0.704 175.943 176.600 0.077 0.000 1.091 176 K CA 0.048 56.356 56.287 0.035 0.000 1.046 176 K CB -0.388 32.159 32.500 0.078 0.000 0.982 176 K HN 0.171 nan 8.250 nan 0.000 0.429 177 A N 5.283 128.125 122.820 0.037 0.000 2.591 177 A HA -0.081 4.239 4.320 -0.000 0.000 0.244 177 A C -0.459 177.275 177.584 0.251 0.000 1.031 177 A CA 0.456 52.537 52.037 0.073 0.000 0.767 177 A CB -0.316 18.549 19.000 -0.226 0.000 0.942 177 A HN 0.853 nan 8.150 nan 0.000 0.514 178 H N 3.062 122.217 119.070 0.141 0.000 2.746 178 H HA 0.140 4.697 4.556 -0.000 0.000 0.269 178 H C -0.304 175.108 175.328 0.139 0.000 1.248 178 H CA -0.813 55.318 56.048 0.138 0.000 1.258 178 H CB 0.718 30.576 29.762 0.161 0.000 1.441 178 H HN 0.545 nan 8.280 nan 0.000 0.508 179 L N 6.562 127.903 121.223 0.196 0.000 2.530 179 L HA 0.032 4.372 4.340 -0.000 0.000 0.273 179 L C 0.110 177.050 176.870 0.116 0.000 1.141 179 L CA 0.559 55.501 54.840 0.169 0.000 0.905 179 L CB -0.255 41.894 42.059 0.149 0.000 1.202 179 L HN 0.659 nan 8.230 nan 0.000 0.473 180 M N 3.724 123.390 119.600 0.111 0.000 2.762 180 M HA 0.536 5.016 4.480 -0.000 0.000 0.306 180 M C -0.673 175.686 176.300 0.099 0.000 1.223 180 M CA -0.601 54.757 55.300 0.096 0.000 0.896 180 M CB 1.487 34.139 32.600 0.086 0.000 1.684 180 M HN 0.528 nan 8.290 nan 0.000 0.491 181 E N 1.144 121.415 120.200 0.118 0.000 2.176 181 E HA 0.654 5.004 4.350 -0.000 0.000 0.267 181 E C -1.835 174.873 176.600 0.179 0.000 0.893 181 E CA -0.673 55.802 56.400 0.124 0.000 0.761 181 E CB 2.045 31.824 29.700 0.131 0.000 1.133 181 E HN 0.625 nan 8.360 nan 0.000 0.409 182 V N 3.605 123.612 119.914 0.155 0.000 2.735 182 V HA 0.272 4.392 4.120 -0.000 0.000 0.310 182 V C 0.092 176.209 176.094 0.039 0.000 1.061 182 V CA -1.020 61.413 62.300 0.220 0.000 0.913 182 V CB 1.652 33.628 31.823 0.254 0.000 1.005 182 V HN 0.754 nan 8.190 nan 0.000 0.428 183 Q N 1.401 121.040 119.800 -0.269 0.000 2.524 183 Q HA 0.382 4.722 4.340 -0.000 0.000 0.246 183 Q C -1.020 175.062 176.000 0.137 0.000 1.063 183 Q CA -0.093 55.561 55.803 -0.250 0.000 0.945 183 Q CB 1.303 29.483 28.738 -0.930 0.000 1.292 183 Q HN 0.627 nan 8.270 nan 0.000 0.518 184 V N 3.856 123.842 119.914 0.120 0.000 2.357 184 V HA 0.215 4.335 4.120 -0.000 0.000 0.284 184 V C -0.195 175.791 176.094 -0.181 0.000 1.018 184 V CA -0.576 61.762 62.300 0.064 0.000 0.841 184 V CB 0.902 32.836 31.823 0.184 0.000 0.991 184 V HN 0.938 nan 8.190 nan 0.000 0.437 185 N N 3.657 122.014 118.700 -0.572 0.000 2.495 185 N HA 0.905 5.645 4.740 -0.000 0.000 0.294 185 N C 0.211 175.509 175.510 -0.353 0.000 1.276 185 N CA 0.035 52.717 53.050 -0.614 0.000 0.973 185 N CB 1.460 39.377 38.487 -0.951 0.000 1.143 185 N HN 0.860 nan 8.380 nan 0.000 0.589 186 G N -2.609 106.025 108.800 -0.276 0.000 2.339 186 G HA2 0.346 4.306 3.960 -0.000 0.000 0.275 186 G HA3 0.346 4.306 3.960 -0.000 0.000 0.275 186 G C 0.008 174.818 174.900 -0.149 0.000 1.323 186 G CA -0.446 44.510 45.100 -0.240 0.000 0.927 186 G HN 0.797 nan 8.290 nan 0.000 0.486 187 G N -1.030 107.690 108.800 -0.133 0.000 2.519 187 G HA2 0.416 4.376 3.960 -0.000 0.000 0.161 187 G HA3 0.416 4.376 3.960 -0.000 0.000 0.161 187 G C 0.950 175.813 174.900 -0.062 0.000 1.671 187 G CA 1.429 46.478 45.100 -0.086 0.000 1.028 187 G HN 1.525 nan 8.290 nan 0.000 0.486 188 T N -1.461 113.065 114.554 -0.047 0.000 2.900 188 T HA 0.108 4.458 4.350 -0.000 0.000 0.307 188 T C 1.607 176.293 174.700 -0.023 0.000 1.065 188 T CA 0.276 62.358 62.100 -0.030 0.000 1.105 188 T CB 1.149 70.002 68.868 -0.026 0.000 0.979 188 T HN 0.468 nan 8.240 nan 0.000 0.544 189 V N 4.408 124.314 119.914 -0.013 0.000 2.392 189 V HA -0.107 4.013 4.120 -0.000 0.000 0.249 189 V C 2.521 178.606 176.094 -0.016 0.000 1.059 189 V CA 2.733 65.030 62.300 -0.005 0.000 1.051 189 V CB -1.292 30.530 31.823 -0.002 0.000 0.658 189 V HN 1.034 nan 8.190 nan 0.000 0.455 190 A N -0.289 122.515 122.820 -0.027 0.000 1.849 190 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 190 A C 1.985 179.574 177.584 0.009 0.000 1.202 190 A CA 2.290 54.314 52.037 -0.022 0.000 0.629 190 A CB -0.914 18.070 19.000 -0.026 0.000 0.834 190 A HN 0.696 nan 8.150 nan 0.000 0.447 191 E N -0.233 119.973 120.200 0.010 0.000 2.068 191 E HA -0.285 4.065 4.350 -0.000 0.000 0.207 191 E C 2.124 178.772 176.600 0.080 0.000 1.032 191 E CA 1.892 58.310 56.400 0.029 0.000 0.839 191 E CB -0.291 29.398 29.700 -0.017 0.000 0.758 191 E HN 0.606 nan 8.360 nan 0.000 0.457 192 K N 0.305 120.732 120.400 0.045 0.000 2.074 192 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 192 K C 2.275 178.983 176.600 0.180 0.000 1.048 192 K CA 1.263 57.606 56.287 0.094 0.000 0.926 192 K CB -0.288 32.229 32.500 0.029 0.000 0.713 192 K HN 0.049 nan 8.250 nan 0.000 0.444 193 L N 1.726 123.014 121.223 0.109 0.000 1.988 193 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 193 L C 1.711 178.637 176.870 0.093 0.000 1.071 193 L CA 1.929 56.824 54.840 0.090 0.000 0.744 193 L CB -0.467 41.602 42.059 0.017 0.000 0.893 193 L HN 0.127 nan 8.230 nan 0.000 0.433 194 D N -1.005 119.446 120.400 0.086 0.000 2.106 194 D HA -0.298 4.342 4.640 -0.000 0.000 0.191 194 D C 1.802 178.165 176.300 0.106 0.000 0.997 194 D CA 1.922 55.969 54.000 0.078 0.000 0.834 194 D CB -0.577 40.265 40.800 0.071 0.000 0.956 194 D HN 0.590 nan 8.370 nan 0.000 0.448 195 W N 1.967 123.258 121.300 -0.016 0.000 2.338 195 W HA -0.205 4.455 4.660 -0.000 0.000 0.304 195 W C 2.502 179.013 176.519 -0.013 0.000 1.212 195 W CA 2.513 59.848 57.345 -0.016 0.000 1.264 195 W CB -0.427 29.019 29.460 -0.023 0.000 1.142 195 W HN 0.002 nan 8.180 nan 0.000 0.512 196 A N 0.886 123.797 122.820 0.151 0.000 1.869 196 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 196 A C 2.235 179.728 177.584 -0.152 0.000 1.203 196 A CA 2.250 54.272 52.037 -0.025 0.000 0.638 196 A CB -1.213 17.848 19.000 0.102 0.000 0.831 196 A HN 0.335 nan 8.150 nan 0.000 0.450 197 R N -0.320 120.135 120.500 -0.075 0.000 2.083 197 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 197 R C 1.956 178.184 176.300 -0.119 0.000 1.137 197 R CA 1.934 57.990 56.100 -0.075 0.000 0.951 197 R CB -0.625 29.660 30.300 -0.026 0.000 0.851 197 R HN 0.601 nan 8.270 nan 0.000 0.434 198 E N 0.726 120.832 120.200 -0.156 0.000 2.055 198 E HA -0.244 4.106 4.350 -0.000 0.000 0.209 198 E C 2.103 178.565 176.600 -0.230 0.000 1.036 198 E CA 1.696 57.985 56.400 -0.186 0.000 0.849 198 E CB -0.448 29.119 29.700 -0.222 0.000 0.767 198 E HN 0.399 nan 8.360 nan 0.000 0.461 199 R N 0.233 120.505 120.500 -0.381 0.000 2.200 199 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 199 R C 2.311 178.492 176.300 -0.197 0.000 1.127 199 R CA 0.555 56.454 56.100 -0.336 0.000 0.989 199 R CB -0.180 29.813 30.300 -0.512 0.000 0.869 199 R HN 0.125 nan 8.270 nan 0.000 0.459 200 L N 1.012 122.137 121.223 -0.164 0.000 2.376 200 L HA -0.091 4.249 4.340 -0.000 0.000 0.219 200 L C 1.932 178.772 176.870 -0.051 0.000 1.133 200 L CA 1.451 56.232 54.840 -0.099 0.000 0.816 200 L CB -0.730 41.272 42.059 -0.095 0.000 0.933 200 L HN 0.210 nan 8.230 nan 0.000 0.449 201 E N -0.154 120.015 120.200 -0.052 0.000 2.110 201 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 201 E C 0.765 177.370 176.600 0.009 0.000 0.988 201 E CA 0.774 57.168 56.400 -0.010 0.000 0.804 201 E CB 0.132 29.821 29.700 -0.018 0.000 0.745 201 E HN 0.324 nan 8.360 nan 0.000 0.458 202 Q N -0.452 119.328 119.800 -0.033 0.000 2.391 202 Q HA 0.139 4.479 4.340 -0.000 0.000 0.279 202 Q C -1.184 174.786 176.000 -0.049 0.000 1.028 202 Q CA -0.415 55.372 55.803 -0.027 0.000 0.836 202 Q CB 1.636 30.358 28.738 -0.028 0.000 1.414 202 Q HN 0.011 nan 8.270 nan 0.000 0.397 203 Q N 0.524 120.306 119.800 -0.030 0.000 2.410 203 Q HA 0.152 4.492 4.340 -0.000 0.000 0.329 203 Q C -1.161 174.835 176.000 -0.006 0.000 1.211 203 Q CA 0.503 56.294 55.803 -0.019 0.000 1.015 203 Q CB 0.504 29.241 28.738 -0.002 0.000 1.276 203 Q HN 0.547 nan 8.270 nan 0.000 0.436 204 V N 4.295 124.234 119.914 0.041 0.000 2.925 204 V HA 0.606 4.726 4.120 -0.000 0.000 0.311 204 V C -2.303 173.906 176.094 0.192 0.000 1.104 204 V CA -1.833 60.518 62.300 0.084 0.000 0.954 204 V CB 2.273 34.142 31.823 0.077 0.000 1.022 204 V HN 0.907 nan 8.190 nan 0.000 0.427 205 P HA 0.253 nan 4.420 nan 0.000 0.306 205 P C 0.996 178.105 177.300 -0.318 0.000 1.309 205 P CA 0.204 63.283 63.100 -0.035 0.000 0.759 205 P CB 1.097 32.748 31.700 -0.083 0.000 1.314 206 V N -2.813 116.654 119.914 -0.744 0.000 2.759 206 V HA -0.120 4.000 4.120 -0.000 0.000 0.256 206 V C 1.922 177.846 176.094 -0.284 0.000 1.080 206 V CA 1.905 63.773 62.300 -0.720 0.000 1.101 206 V CB -1.958 29.484 31.823 -0.634 0.000 0.698 206 V HN 0.374 nan 8.190 nan 0.000 0.477 207 S N 0.257 115.842 115.700 -0.192 0.000 2.357 207 S HA -0.125 4.345 4.470 -0.000 0.000 0.221 207 S C 1.905 176.465 174.600 -0.067 0.000 1.031 207 S CA 1.152 59.291 58.200 -0.101 0.000 0.982 207 S CB -0.449 62.698 63.200 -0.087 0.000 0.853 207 S HN 0.589 nan 8.310 nan 0.000 0.458 208 Q N 0.821 120.590 119.800 -0.051 0.000 2.458 208 Q HA -0.043 4.297 4.340 -0.000 0.000 0.215 208 Q C 1.937 177.913 176.000 -0.039 0.000 0.989 208 Q CA 0.762 56.562 55.803 -0.004 0.000 0.895 208 Q CB -0.636 28.130 28.738 0.046 0.000 0.934 208 Q HN 0.455 nan 8.270 nan 0.000 0.475 209 V N -1.746 118.076 119.914 -0.153 0.000 2.908 209 V HA 0.135 4.255 4.120 -0.000 0.000 0.240 209 V C 0.223 176.052 176.094 -0.443 0.000 1.117 209 V CA 0.886 62.957 62.300 -0.382 0.000 1.133 209 V CB 0.269 31.773 31.823 -0.532 0.000 0.857 209 V HN 0.044 nan 8.190 nan 0.000 0.478 210 F N -1.179 118.754 119.950 -0.028 0.000 2.685 210 F HA 0.812 5.339 4.527 -0.000 0.000 0.315 210 F C 0.331 176.103 175.800 -0.048 0.000 1.126 210 F CA -0.658 57.322 58.000 -0.033 0.000 0.950 210 F CB 1.603 40.578 39.000 -0.041 0.000 1.360 210 F HN 0.036 nan 8.300 nan 0.000 0.469 211 G N 0.227 109.132 108.800 0.176 0.000 2.506 211 G HA2 0.601 4.561 3.960 -0.000 0.000 0.292 211 G HA3 0.601 4.561 3.960 -0.000 0.000 0.292 211 G C -2.177 172.718 174.900 -0.009 0.000 1.425 211 G CA -0.591 44.536 45.100 0.045 0.000 0.788 211 G HN 0.559 nan 8.290 nan 0.000 0.490 212 Q N -1.040 118.717 119.800 -0.072 0.000 2.962 212 Q HA 0.176 4.516 4.340 -0.000 0.000 0.270 212 Q C -1.100 174.810 176.000 -0.149 0.000 0.949 212 Q CA -0.459 55.261 55.803 -0.137 0.000 0.829 212 Q CB 1.540 30.207 28.738 -0.118 0.000 1.869 212 Q HN 0.666 nan 8.270 nan 0.000 0.494 213 D N 0.215 120.480 120.400 -0.225 0.000 3.027 213 D HA -0.228 4.412 4.640 -0.000 0.000 0.224 213 D C -0.403 175.837 176.300 -0.101 0.000 1.193 213 D CA 2.042 55.938 54.000 -0.173 0.000 0.858 213 D CB -0.116 40.608 40.800 -0.127 0.000 1.104 213 D HN 0.344 nan 8.370 nan 0.000 0.406 214 E N -1.048 119.098 120.200 -0.090 0.000 2.385 214 E HA 0.462 4.812 4.350 -0.000 0.000 0.254 214 E C 0.290 176.864 176.600 -0.042 0.000 1.228 214 E CA -0.583 55.786 56.400 -0.051 0.000 0.956 214 E CB 0.464 30.141 29.700 -0.038 0.000 1.116 214 E HN -0.019 nan 8.360 nan 0.000 0.507 215 M N 0.992 120.579 119.600 -0.022 0.000 2.478 215 M HA 0.406 4.886 4.480 -0.000 0.000 0.327 215 M C -0.553 175.737 176.300 -0.015 0.000 1.187 215 M CA -0.247 55.045 55.300 -0.014 0.000 1.022 215 M CB 1.105 33.704 32.600 -0.002 0.000 1.629 215 M HN 0.289 nan 8.290 nan 0.000 0.461 216 I N 0.057 120.616 120.570 -0.019 0.000 3.102 216 I HA 0.386 4.556 4.170 -0.000 0.000 0.310 216 I C -1.347 174.760 176.117 -0.017 0.000 1.246 216 I CA -0.759 60.529 61.300 -0.021 0.000 0.979 216 I CB 2.387 40.355 38.000 -0.054 0.000 1.267 216 I HN 0.510 nan 8.210 nan 0.000 0.451 217 D N 2.736 123.128 120.400 -0.013 0.000 2.303 217 D HA 0.413 5.053 4.640 -0.000 0.000 0.236 217 D C -0.219 176.057 176.300 -0.039 0.000 1.068 217 D CA -0.226 53.764 54.000 -0.016 0.000 0.830 217 D CB 2.182 42.984 40.800 0.003 0.000 1.109 217 D HN 0.018 nan 8.370 nan 0.000 0.496 218 V N 3.145 123.024 119.914 -0.057 0.000 2.649 218 V HA 0.320 4.440 4.120 -0.000 0.000 0.292 218 V C 0.664 176.677 176.094 -0.134 0.000 1.055 218 V CA -0.432 61.812 62.300 -0.094 0.000 1.023 218 V CB 0.982 32.742 31.823 -0.104 0.000 0.992 218 V HN 0.389 nan 8.190 nan 0.000 0.480 219 I N 3.206 123.659 120.570 -0.195 0.000 2.433 219 I HA 0.842 5.012 4.170 -0.000 0.000 0.292 219 I C 0.470 176.334 176.117 -0.420 0.000 1.001 219 I CA -0.102 60.975 61.300 -0.371 0.000 1.119 219 I CB 1.933 39.729 38.000 -0.341 0.000 1.289 219 I HN 0.831 nan 8.210 nan 0.000 0.438 220 G N 3.806 112.271 108.800 -0.558 0.000 2.349 220 G HA2 0.337 4.297 3.960 -0.000 0.000 0.294 220 G HA3 0.337 4.297 3.960 -0.000 0.000 0.294 220 G C -1.463 173.169 174.900 -0.446 0.000 1.380 220 G CA -0.685 44.117 45.100 -0.498 0.000 0.811 220 G HN 0.247 nan 8.290 nan 0.000 0.519 221 V N 2.387 122.071 119.914 -0.383 0.000 2.403 221 V HA 0.296 4.416 4.120 -0.000 0.000 0.265 221 V C 1.495 177.385 176.094 -0.340 0.000 1.034 221 V CA 0.339 62.389 62.300 -0.418 0.000 1.036 221 V CB -0.327 31.114 31.823 -0.637 0.000 1.032 221 V HN 1.127 nan 8.190 nan 0.000 0.478 222 T N 3.277 117.673 114.554 -0.263 0.000 2.898 222 T HA -0.019 4.331 4.350 -0.000 0.000 0.331 222 T C 0.256 174.856 174.700 -0.166 0.000 1.085 222 T CA -0.389 61.595 62.100 -0.194 0.000 1.129 222 T CB 0.002 68.766 68.868 -0.174 0.000 1.054 222 T HN 0.658 nan 8.240 nan 0.000 0.540 223 K N 1.699 122.033 120.400 -0.110 0.000 2.543 223 K HA 0.162 4.482 4.320 -0.000 0.000 0.279 223 K C 1.100 177.677 176.600 -0.039 0.000 1.001 223 K CA 0.354 56.607 56.287 -0.057 0.000 1.088 223 K CB -0.081 32.383 32.500 -0.060 0.000 0.863 223 K HN 0.827 nan 8.250 nan 0.000 0.488 224 G N 2.603 111.439 108.800 0.061 0.000 2.343 224 G HA2 0.004 3.964 3.960 -0.000 0.000 0.254 224 G HA3 0.004 3.964 3.960 -0.000 0.000 0.254 224 G C 0.111 174.991 174.900 -0.033 0.000 1.277 224 G CA -0.414 44.723 45.100 0.062 0.000 0.909 224 G HN 0.497 nan 8.290 nan 0.000 0.502 225 K N 1.492 121.844 120.400 -0.080 0.000 2.374 225 K HA 0.356 4.676 4.320 -0.000 0.000 0.196 225 K C 1.546 178.074 176.600 -0.120 0.000 1.023 225 K CA 0.540 56.765 56.287 -0.104 0.000 1.103 225 K CB 0.512 32.935 32.500 -0.129 0.000 0.848 225 K HN 0.998 nan 8.250 nan 0.000 0.528 226 G N 1.219 109.970 108.800 -0.081 0.000 2.598 226 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.244 226 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.244 226 G C -0.539 174.339 174.900 -0.038 0.000 1.302 226 G CA -0.029 45.033 45.100 -0.063 0.000 0.903 226 G HN 0.354 nan 8.290 nan 0.000 0.575 227 Y N 0.844 121.137 120.300 -0.011 0.000 2.526 227 Y HA 0.711 5.261 4.550 -0.000 0.000 0.330 227 Y C 0.430 176.323 175.900 -0.011 0.000 1.156 227 Y CA -0.137 57.961 58.100 -0.003 0.000 1.419 227 Y CB 0.743 39.206 38.460 0.004 0.000 1.250 227 Y HN 0.623 nan 8.280 nan 0.000 0.540 228 K N 3.508 123.843 120.400 -0.109 0.000 2.502 228 K HA 0.500 4.820 4.320 -0.000 0.000 0.257 228 K C -0.096 176.512 176.600 0.012 0.000 0.938 228 K CA -0.868 55.333 56.287 -0.144 0.000 0.819 228 K CB 2.171 34.574 32.500 -0.163 0.000 1.333 228 K HN 1.035 nan 8.250 nan 0.000 0.434 229 G N 0.326 109.144 108.800 0.029 0.000 2.667 229 G HA2 0.142 4.102 3.960 -0.000 0.000 0.250 229 G HA3 0.142 4.102 3.960 -0.000 0.000 0.250 229 G C 1.299 176.246 174.900 0.077 0.000 1.212 229 G CA -0.066 45.077 45.100 0.072 0.000 0.874 229 G HN 0.439 nan 8.290 nan 0.000 0.561 230 V N -0.630 119.361 119.914 0.127 0.000 2.222 230 V HA -0.278 3.842 4.120 -0.000 0.000 0.252 230 V C 2.639 178.825 176.094 0.153 0.000 1.060 230 V CA 3.044 65.469 62.300 0.209 0.000 1.027 230 V CB -1.737 30.174 31.823 0.145 0.000 0.644 230 V HN 0.843 nan 8.190 nan 0.000 0.448 231 T N 0.001 114.592 114.554 0.060 0.000 2.597 231 T HA -0.294 4.056 4.350 -0.000 0.000 0.267 231 T C 2.046 176.762 174.700 0.026 0.000 1.053 231 T CA 2.988 65.092 62.100 0.006 0.000 1.165 231 T CB -0.755 68.094 68.868 -0.032 0.000 0.863 231 T HN 0.724 nan 8.240 nan 0.000 0.427 232 S N 0.326 116.033 115.700 0.013 0.000 2.356 232 S HA -0.045 4.425 4.470 -0.000 0.000 0.223 232 S C 2.153 176.733 174.600 -0.034 0.000 1.032 232 S CA 1.443 59.641 58.200 -0.005 0.000 1.005 232 S CB -0.397 62.779 63.200 -0.039 0.000 0.867 232 S HN 0.512 nan 8.310 nan 0.000 0.449 233 R N -0.646 119.809 120.500 -0.075 0.000 2.062 233 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 233 R C 1.551 177.616 176.300 -0.392 0.000 1.136 233 R CA 1.645 57.578 56.100 -0.278 0.000 0.948 233 R CB -0.121 29.976 30.300 -0.338 0.000 0.845 233 R HN 0.487 nan 8.270 nan 0.000 0.430 234 W N -2.269 119.040 121.300 0.015 0.000 2.975 234 W HA 0.164 4.824 4.660 -0.000 0.000 0.316 234 W C -0.062 176.483 176.519 0.044 0.000 1.131 234 W CA -0.049 57.287 57.345 -0.014 0.000 1.624 234 W CB 0.458 29.889 29.460 -0.049 0.000 1.038 234 W HN 0.351 nan 8.180 nan 0.000 0.571 235 H N 0.940 120.092 119.070 0.135 0.000 2.903 235 H HA -0.178 4.378 4.556 -0.000 0.000 0.285 235 H C 0.444 175.821 175.328 0.081 0.000 1.231 235 H CA 0.706 56.802 56.048 0.081 0.000 1.135 235 H CB -1.312 28.482 29.762 0.053 0.000 1.328 235 H HN 0.002 nan 8.280 nan 0.000 0.388 236 T N -0.991 113.565 114.554 0.003 0.000 2.926 236 T HA 0.339 4.689 4.350 -0.000 0.000 0.307 236 T C 0.714 175.329 174.700 -0.141 0.000 1.059 236 T CA -0.590 61.480 62.100 -0.049 0.000 1.122 236 T CB 1.170 70.039 68.868 0.002 0.000 0.972 236 T HN 0.353 nan 8.240 nan 0.000 0.545 237 K N 1.947 122.279 120.400 -0.113 0.000 2.469 237 K HA 0.129 4.449 4.320 -0.000 0.000 0.274 237 K C 0.715 177.277 176.600 -0.063 0.000 0.983 237 K CA -0.077 56.153 56.287 -0.097 0.000 0.974 237 K CB 0.316 32.785 32.500 -0.050 0.000 0.913 237 K HN 0.808 nan 8.250 nan 0.000 0.493 238 K N 1.336 121.707 120.400 -0.048 0.000 2.168 238 K HA 0.206 4.526 4.320 -0.000 0.000 0.258 238 K C -0.701 175.900 176.600 0.002 0.000 1.010 238 K CA -0.699 55.573 56.287 -0.026 0.000 0.929 238 K CB 0.414 32.907 32.500 -0.011 0.000 0.998 238 K HN 0.124 nan 8.250 nan 0.000 0.479 239 L N 3.323 124.546 121.223 0.000 0.000 2.477 239 L HA 0.082 4.422 4.340 -0.000 0.000 0.272 239 L C -1.366 175.569 176.870 0.108 0.000 1.157 239 L CA -0.916 53.943 54.840 0.032 0.000 0.889 239 L CB 0.450 42.516 42.059 0.011 0.000 1.158 239 L HN 0.749 nan 8.230 nan 0.000 0.473 240 P HA -0.029 nan 4.420 nan 0.000 0.222 240 P C 0.642 177.977 177.300 0.060 0.000 1.157 240 P CA 0.116 63.263 63.100 0.077 0.000 0.816 240 P CB 0.315 32.037 31.700 0.037 0.000 0.813 241 R N 1.532 122.062 120.500 0.049 0.000 2.861 241 R HA 0.017 4.357 4.340 -0.000 0.000 0.268 241 R C 1.665 177.995 176.300 0.051 0.000 1.027 241 R CA 0.531 56.652 56.100 0.036 0.000 1.163 241 R CB -0.168 30.148 30.300 0.027 0.000 1.060 241 R HN -0.136 nan 8.270 nan 0.000 0.483 242 K N 0.050 120.470 120.400 0.033 0.000 2.206 242 K HA -0.239 4.081 4.320 -0.000 0.000 0.211 242 K C 0.868 177.503 176.600 0.059 0.000 1.047 242 K CA 2.384 58.693 56.287 0.036 0.000 0.933 242 K CB -0.663 31.849 32.500 0.021 0.000 0.721 242 K HN 0.867 nan 8.250 nan 0.000 0.471 243 T N -1.309 113.276 114.554 0.051 0.000 4.118 243 T HA -0.094 4.256 4.350 -0.000 0.000 0.256 243 T C 0.859 175.603 174.700 0.073 0.000 1.009 243 T CA 0.525 62.653 62.100 0.047 0.000 0.971 243 T CB -0.478 68.404 68.868 0.023 0.000 1.185 243 T HN 0.278 nan 8.240 nan 0.000 0.649 244 H N 1.171 120.239 119.070 -0.004 0.000 2.502 244 H HA 0.208 4.764 4.556 -0.000 0.000 0.283 244 H C 1.098 176.425 175.328 -0.002 0.000 1.015 244 H CA 0.179 56.225 56.048 -0.003 0.000 1.298 244 H CB 0.235 29.995 29.762 -0.003 0.000 1.411 244 H HN 0.355 nan 8.280 nan 0.000 0.556 245 R N 0.227 120.761 120.500 0.057 0.000 2.480 245 R HA 0.101 4.441 4.340 -0.000 0.000 0.303 245 R C 0.826 177.101 176.300 -0.042 0.000 0.985 245 R CA 0.878 56.975 56.100 -0.005 0.000 1.051 245 R CB 0.056 30.368 30.300 0.020 0.000 0.935 245 R HN 0.682 nan 8.270 nan 0.000 0.410 246 G N 2.480 111.239 108.800 -0.068 0.000 2.159 246 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.256 246 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.256 246 G C 0.819 175.652 174.900 -0.112 0.000 0.977 246 G CA 0.394 45.452 45.100 -0.070 0.000 0.652 246 G HN 0.616 nan 8.290 nan 0.000 0.531 247 L N -1.021 120.071 121.223 -0.219 0.000 2.274 247 L HA -0.177 4.163 4.340 -0.000 0.000 0.220 247 L C 1.966 178.739 176.870 -0.162 0.000 1.088 247 L CA 2.944 57.593 54.840 -0.319 0.000 0.801 247 L CB -0.925 40.709 42.059 -0.707 0.000 0.891 247 L HN 0.738 nan 8.230 nan 0.000 0.444 248 R N -0.657 119.779 120.500 -0.106 0.000 2.700 248 R HA 0.403 4.743 4.340 -0.000 0.000 0.399 248 R C -0.312 175.971 176.300 -0.028 0.000 1.115 248 R CA -0.503 55.563 56.100 -0.057 0.000 1.058 248 R CB 0.030 30.302 30.300 -0.045 0.000 1.389 248 R HN 0.258 nan 8.270 nan 0.000 0.582 249 K N 1.187 121.567 120.400 -0.033 0.000 2.144 249 K HA 0.211 4.531 4.320 -0.000 0.000 0.270 249 K C 0.542 177.128 176.600 -0.023 0.000 1.005 249 K CA -0.691 55.582 56.287 -0.022 0.000 0.932 249 K CB 1.956 34.440 32.500 -0.027 0.000 1.021 249 K HN 0.117 nan 8.250 nan 0.000 0.462 250 V N -0.071 119.830 119.914 -0.021 0.000 3.051 250 V HA 0.128 4.248 4.120 -0.000 0.000 0.306 250 V C 1.369 177.444 176.094 -0.030 0.000 1.083 250 V CA 0.193 62.476 62.300 -0.029 0.000 1.104 250 V CB 0.855 32.654 31.823 -0.040 0.000 1.027 250 V HN 0.945 nan 8.190 nan 0.000 0.483 251 A N 2.035 124.839 122.820 -0.028 0.000 1.849 251 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 251 A C 1.229 178.794 177.584 -0.032 0.000 1.202 251 A CA 2.076 54.097 52.037 -0.025 0.000 0.629 251 A CB -0.784 18.205 19.000 -0.018 0.000 0.834 251 A HN 0.993 nan 8.150 nan 0.000 0.447 252 C N -3.000 116.279 119.300 -0.035 0.000 2.848 252 C HA 0.549 5.009 4.460 -0.000 0.000 0.317 252 C C 1.761 176.721 174.990 -0.050 0.000 1.260 252 C CA -0.204 58.789 59.018 -0.042 0.000 1.656 252 C CB 1.234 28.955 27.740 -0.032 0.000 2.174 252 C HN 0.647 nan 8.230 nan 0.000 0.479 253 I N 0.943 121.479 120.570 -0.056 0.000 2.315 253 I HA 0.211 4.381 4.170 -0.000 0.000 0.248 253 I C 0.963 177.048 176.117 -0.054 0.000 1.117 253 I CA 2.058 63.322 61.300 -0.061 0.000 1.404 253 I CB -0.012 37.950 38.000 -0.063 0.000 1.071 253 I HN 0.912 nan 8.210 nan 0.000 0.419 254 G N -0.942 107.836 108.800 -0.036 0.000 2.341 254 G HA2 0.504 4.464 3.960 -0.000 0.000 0.299 254 G HA3 0.504 4.464 3.960 -0.000 0.000 0.299 254 G C -1.245 173.664 174.900 0.015 0.000 1.274 254 G CA -0.247 44.845 45.100 -0.013 0.000 0.853 254 G HN 0.339 nan 8.290 nan 0.000 0.493 255 A N -0.708 122.142 122.820 0.050 0.000 2.346 255 A HA 0.447 4.767 4.320 -0.000 0.000 0.255 255 A C 1.193 178.875 177.584 0.164 0.000 1.113 255 A CA 0.611 52.715 52.037 0.111 0.000 0.798 255 A CB -0.010 19.064 19.000 0.124 0.000 1.073 255 A HN 1.151 nan 8.150 nan 0.000 0.502 256 W N 0.186 121.509 121.300 0.037 0.000 2.329 256 W HA -0.097 4.563 4.660 -0.000 0.000 0.324 256 W C 0.308 176.784 176.519 -0.071 0.000 1.222 256 W CA 1.907 59.269 57.345 0.028 0.000 1.270 256 W CB -0.859 28.684 29.460 0.140 0.000 1.167 256 W HN 0.725 nan 8.180 nan 0.000 0.467 257 H N -0.314 118.921 119.070 0.276 0.000 2.463 257 H HA 0.317 4.873 4.556 -0.000 0.000 0.332 257 H C -1.896 173.481 175.328 0.083 0.000 1.127 257 H CA -1.766 54.358 56.048 0.128 0.000 1.238 257 H CB 0.176 29.951 29.762 0.022 0.000 1.478 257 H HN -0.238 nan 8.280 nan 0.000 0.499 258 P HA 0.128 nan 4.420 nan 0.000 0.268 258 P C -0.613 176.693 177.300 0.009 0.000 1.204 258 P CA -0.372 62.780 63.100 0.087 0.000 0.768 258 P CB 0.621 32.361 31.700 0.066 0.000 0.842 259 A N 4.851 127.624 122.820 -0.078 0.000 3.051 259 A HA 0.197 4.517 4.320 -0.000 0.000 0.275 259 A C 0.472 178.038 177.584 -0.029 0.000 1.900 259 A CA 0.091 52.084 52.037 -0.074 0.000 1.496 259 A CB -1.128 17.804 19.000 -0.113 0.000 1.013 259 A HN 0.637 nan 8.150 nan 0.000 0.611 260 R N -0.781 119.710 120.500 -0.014 0.000 2.644 260 R HA 0.435 4.775 4.340 -0.000 0.000 0.257 260 R C -1.700 174.596 176.300 -0.007 0.000 1.082 260 R CA -0.853 55.244 56.100 -0.005 0.000 0.927 260 R CB 0.922 31.228 30.300 0.009 0.000 1.258 260 R HN 0.146 nan 8.270 nan 0.000 0.459 261 V N 2.541 122.448 119.914 -0.011 0.000 2.405 261 V HA 0.445 4.565 4.120 -0.000 0.000 0.264 261 V C 0.474 176.563 176.094 -0.009 0.000 1.048 261 V CA 0.081 62.367 62.300 -0.024 0.000 0.966 261 V CB 0.427 32.225 31.823 -0.042 0.000 1.015 261 V HN 0.892 nan 8.190 nan 0.000 0.477 262 A N 6.342 129.154 122.820 -0.013 0.000 2.522 262 A HA 0.144 4.464 4.320 -0.000 0.000 0.256 262 A C 0.830 178.402 177.584 -0.020 0.000 1.086 262 A CA 0.071 52.113 52.037 0.008 0.000 0.763 262 A CB -0.348 18.651 19.000 -0.002 0.000 1.024 262 A HN 1.065 nan 8.150 nan 0.000 0.502 263 F N 3.059 122.993 119.950 -0.027 0.000 2.184 263 F HA -0.256 4.271 4.527 -0.000 0.000 0.301 263 F C 2.521 178.283 175.800 -0.064 0.000 1.076 263 F CA 2.403 60.389 58.000 -0.025 0.000 1.295 263 F CB -0.038 38.960 39.000 -0.004 0.000 1.026 263 F HN 0.571 nan 8.300 nan 0.000 0.494 264 S N -0.455 115.233 115.700 -0.019 0.000 2.387 264 S HA -0.183 4.287 4.470 -0.000 0.000 0.230 264 S C 1.054 175.464 174.600 -0.318 0.000 1.035 264 S CA 0.762 58.898 58.200 -0.106 0.000 1.014 264 S CB -0.722 62.460 63.200 -0.029 0.000 0.836 264 S HN 0.116 nan 8.310 nan 0.000 0.466 265 V N 2.562 122.299 119.914 -0.295 0.000 2.584 265 V HA 0.316 4.436 4.120 -0.000 0.000 0.303 265 V C 0.551 176.345 176.094 -0.501 0.000 1.035 265 V CA -0.023 62.087 62.300 -0.317 0.000 1.172 265 V CB -0.087 31.613 31.823 -0.204 0.000 0.896 265 V HN 0.480 nan 8.190 nan 0.000 0.486 266 A N 9.024 131.500 122.820 -0.573 0.000 2.507 266 A HA 0.310 4.630 4.320 -0.000 0.000 0.281 266 A C 0.451 177.901 177.584 -0.224 0.000 1.154 266 A CA 0.117 51.708 52.037 -0.743 0.000 0.828 266 A CB -0.339 18.380 19.000 -0.468 0.000 1.069 266 A HN 0.788 nan 8.150 nan 0.000 0.522 267 R N 1.522 121.993 120.500 -0.049 0.000 2.732 267 R HA 0.650 4.990 4.340 -0.000 0.000 0.278 267 R C 0.530 176.990 176.300 0.268 0.000 0.976 267 R CA -0.127 56.029 56.100 0.094 0.000 0.963 267 R CB 1.821 32.118 30.300 -0.004 0.000 1.150 267 R HN 0.790 nan 8.270 nan 0.000 0.478 268 A N 0.428 123.351 122.820 0.173 0.000 2.455 268 A HA 0.489 4.809 4.320 -0.000 0.000 0.244 268 A C 0.673 178.358 177.584 0.169 0.000 1.099 268 A CA 1.055 53.193 52.037 0.170 0.000 0.786 268 A CB -0.177 18.911 19.000 0.146 0.000 1.051 268 A HN 0.863 nan 8.150 nan 0.000 0.508 269 G N -1.310 107.595 108.800 0.174 0.000 2.325 269 G HA2 0.250 4.210 3.960 -0.000 0.000 0.285 269 G HA3 0.250 4.210 3.960 -0.000 0.000 0.285 269 G C -1.053 173.938 174.900 0.151 0.000 1.303 269 G CA -0.636 44.565 45.100 0.170 0.000 0.970 269 G HN 0.825 nan 8.290 nan 0.000 0.490 270 Q N 0.627 120.519 119.800 0.153 0.000 2.264 270 Q HA 0.108 4.448 4.340 -0.000 0.000 0.296 270 Q C 0.295 176.364 176.000 0.115 0.000 1.103 270 Q CA 0.879 56.766 55.803 0.139 0.000 0.967 270 Q CB 0.665 29.510 28.738 0.178 0.000 1.090 270 Q HN 0.539 nan 8.270 nan 0.000 0.379 271 K N 1.366 121.762 120.400 -0.006 0.000 2.221 271 K HA 0.492 4.812 4.320 -0.000 0.000 0.258 271 K C 0.222 176.642 176.600 -0.300 0.000 0.944 271 K CA 0.282 56.492 56.287 -0.127 0.000 0.823 271 K CB 1.029 33.443 32.500 -0.143 0.000 1.113 271 K HN 0.751 nan 8.250 nan 0.000 0.431 272 G N 2.436 110.820 108.800 -0.693 0.000 2.641 272 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.254 272 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.254 272 G C -0.212 174.355 174.900 -0.555 0.000 1.315 272 G CA 0.398 45.076 45.100 -0.703 0.000 0.907 272 G HN 0.985 nan 8.290 nan 0.000 0.572 273 Y N 0.376 120.486 120.300 -0.316 0.000 3.617 273 Y HA -0.257 4.293 4.550 -0.000 0.000 0.215 273 Y C 0.968 176.873 175.900 0.008 0.000 1.178 273 Y CA 1.853 59.878 58.100 -0.125 0.000 1.517 273 Y CB -1.819 36.609 38.460 -0.053 0.000 1.457 273 Y HN 0.730 nan 8.280 nan 0.000 0.615 274 H N 0.031 119.027 119.070 -0.123 0.000 2.489 274 H HA 0.221 4.777 4.556 -0.000 0.000 0.322 274 H C 0.462 175.668 175.328 -0.204 0.000 1.091 274 H CA -0.784 55.202 56.048 -0.103 0.000 1.291 274 H CB 0.524 30.252 29.762 -0.056 0.000 1.436 274 H HN 0.202 nan 8.280 nan 0.000 0.480 275 H N 4.387 123.305 119.070 -0.253 0.000 3.094 275 H HA 0.026 4.582 4.556 -0.000 0.000 0.320 275 H C -0.419 174.465 175.328 -0.740 0.000 1.000 275 H CA 0.439 56.159 56.048 -0.547 0.000 1.413 275 H CB 0.233 29.621 29.762 -0.623 0.000 1.405 275 H HN 0.599 nan 8.280 nan 0.000 0.586 276 R N 3.695 124.047 120.500 -0.248 0.000 2.621 276 R HA 0.219 4.559 4.340 -0.000 0.000 0.292 276 R C -0.588 175.604 176.300 -0.180 0.000 0.969 276 R CA -0.821 55.166 56.100 -0.189 0.000 0.887 276 R CB 1.619 31.843 30.300 -0.127 0.000 1.180 276 R HN 0.602 nan 8.270 nan 0.000 0.450 277 T N 2.678 117.211 114.554 -0.035 0.000 2.747 277 T HA 0.173 4.523 4.350 -0.000 0.000 0.301 277 T C 0.010 174.703 174.700 -0.012 0.000 0.952 277 T CA -0.472 61.629 62.100 0.002 0.000 0.983 277 T CB 0.720 69.660 68.868 0.121 0.000 0.930 277 T HN 0.101 nan 8.240 nan 0.000 0.494 278 E N 3.078 123.250 120.200 -0.047 0.000 2.044 278 E HA 0.219 4.569 4.350 -0.000 0.000 0.282 278 E C 0.371 176.959 176.600 -0.019 0.000 1.031 278 E CA -0.368 56.013 56.400 -0.032 0.000 0.824 278 E CB 1.224 30.895 29.700 -0.049 0.000 1.076 278 E HN 0.643 nan 8.360 nan 0.000 0.395 279 I N 4.086 124.655 120.570 -0.002 0.000 2.880 279 I HA -0.221 3.949 4.170 -0.000 0.000 0.296 279 I C -0.066 176.049 176.117 -0.003 0.000 1.220 279 I CA 0.626 61.927 61.300 0.003 0.000 1.435 279 I CB 0.202 38.210 38.000 0.013 0.000 1.339 279 I HN 0.633 nan 8.210 nan 0.000 0.583 280 N N 4.922 123.620 118.700 -0.003 0.000 2.623 280 N HA -0.146 4.594 4.740 -0.000 0.000 0.271 280 N C -1.475 174.032 175.510 -0.004 0.000 1.206 280 N CA 0.127 53.176 53.050 -0.002 0.000 0.666 280 N CB -1.085 37.405 38.487 0.005 0.000 0.887 280 N HN 0.431 nan 8.380 nan 0.000 0.554 281 K N 1.203 121.594 120.400 -0.015 0.000 2.527 281 K HA 0.260 4.580 4.320 -0.000 0.000 0.240 281 K C 0.421 177.003 176.600 -0.031 0.000 0.989 281 K CA -0.561 55.718 56.287 -0.014 0.000 0.985 281 K CB 1.715 34.194 32.500 -0.035 0.000 1.221 281 K HN 0.407 nan 8.250 nan 0.000 0.458 282 K N 2.888 123.284 120.400 -0.008 0.000 2.511 282 K HA 0.016 4.336 4.320 -0.000 0.000 0.280 282 K C 0.472 177.034 176.600 -0.065 0.000 1.008 282 K CA -0.125 56.128 56.287 -0.056 0.000 1.050 282 K CB 0.188 32.664 32.500 -0.040 0.000 0.889 282 K HN 0.598 nan 8.250 nan 0.000 0.484 283 I N 2.584 123.061 120.570 -0.155 0.000 2.505 283 I HA 0.010 4.180 4.170 -0.000 0.000 0.287 283 I C 0.207 176.209 176.117 -0.191 0.000 1.104 283 I CA -0.370 60.842 61.300 -0.147 0.000 1.387 283 I CB 0.485 38.341 38.000 -0.240 0.000 1.404 283 I HN 0.659 nan 8.210 nan 0.000 0.528 284 Y N 6.338 126.618 120.300 -0.033 0.000 2.184 284 Y HA 0.152 4.702 4.550 -0.000 0.000 0.290 284 Y C 0.758 176.672 175.900 0.023 0.000 1.129 284 Y CA 1.257 59.354 58.100 -0.004 0.000 1.144 284 Y CB 0.243 38.703 38.460 -0.000 0.000 0.995 284 Y HN 0.564 nan 8.280 nan 0.000 0.513 285 K N -0.473 119.992 120.400 0.110 0.000 2.546 285 K HA 0.435 4.755 4.320 -0.000 0.000 0.264 285 K C -1.676 174.991 176.600 0.112 0.000 0.937 285 K CA -0.579 55.778 56.287 0.116 0.000 0.833 285 K CB 2.505 35.131 32.500 0.210 0.000 1.378 285 K HN -0.196 nan 8.250 nan 0.000 0.432 286 I N 1.294 121.871 120.570 0.013 0.000 2.392 286 I HA 0.639 4.809 4.170 -0.000 0.000 0.295 286 I C 0.346 176.295 176.117 -0.281 0.000 0.985 286 I CA -0.338 60.889 61.300 -0.123 0.000 1.221 286 I CB 1.864 39.804 38.000 -0.100 0.000 1.366 286 I HN 0.804 nan 8.210 nan 0.000 0.467 287 G N 4.071 112.386 108.800 -0.809 0.000 2.559 287 G HA2 0.576 4.536 3.960 -0.000 0.000 0.291 287 G HA3 0.576 4.536 3.960 -0.000 0.000 0.291 287 G C -1.931 172.269 174.900 -1.166 0.000 1.424 287 G CA -0.526 44.042 45.100 -0.886 0.000 0.786 287 G HN 0.376 nan 8.290 nan 0.000 0.485 288 Q N -1.185 118.327 119.800 -0.480 0.000 2.248 288 Q HA 0.777 5.117 4.340 -0.000 0.000 0.263 288 Q C 0.099 176.213 176.000 0.191 0.000 1.007 288 Q CA -0.245 55.465 55.803 -0.155 0.000 0.877 288 Q CB 2.201 30.903 28.738 -0.060 0.000 1.315 288 Q HN 1.106 nan 8.270 nan 0.000 0.454 289 G N 0.724 109.718 108.800 0.324 0.000 2.734 289 G HA2 0.437 4.397 3.960 -0.000 0.000 0.293 289 G HA3 0.437 4.397 3.960 -0.000 0.000 0.293 289 G C -1.911 173.194 174.900 0.341 0.000 1.422 289 G CA -0.662 44.672 45.100 0.390 0.000 1.177 289 G HN 0.623 nan 8.290 nan 0.000 0.565 290 Y N 0.117 120.491 120.300 0.122 0.000 2.630 290 Y HA -0.056 4.494 4.550 -0.000 0.000 0.041 290 Y C -1.099 174.844 175.900 0.073 0.000 1.819 290 Y CA 0.473 58.624 58.100 0.085 0.000 1.325 290 Y CB -0.549 37.959 38.460 0.079 0.000 1.976 290 Y HN 1.203 nan 8.280 nan 0.000 0.273 291 L N 8.117 129.133 121.223 -0.345 0.000 2.393 291 L HA 0.766 5.106 4.340 -0.000 0.000 0.260 291 L C -0.783 175.707 176.870 -0.634 0.000 1.002 291 L CA -1.035 53.550 54.840 -0.425 0.000 0.818 291 L CB 1.795 43.762 42.059 -0.154 0.000 1.369 291 L HN 0.488 nan 8.230 nan 0.000 0.412 292 I N 1.029 121.294 120.570 -0.508 0.000 2.291 292 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 292 I C -0.474 175.552 176.117 -0.153 0.000 1.050 292 I CA -0.401 60.721 61.300 -0.297 0.000 1.245 292 I CB 0.683 38.554 38.000 -0.214 0.000 1.405 292 I HN 0.628 nan 8.210 nan 0.000 0.478 293 K N 4.420 124.750 120.400 -0.115 0.000 2.221 293 K HA 0.193 4.513 4.320 -0.000 0.000 0.243 293 K C 0.454 177.026 176.600 -0.047 0.000 0.968 293 K CA -0.567 55.680 56.287 -0.066 0.000 0.846 293 K CB 1.953 34.420 32.500 -0.054 0.000 1.141 293 K HN 0.673 nan 8.250 nan 0.000 0.434 294 D N 2.158 122.539 120.400 -0.031 0.000 2.205 294 D HA -0.144 4.496 4.640 -0.000 0.000 0.190 294 D C 0.325 176.614 176.300 -0.017 0.000 1.002 294 D CA 1.766 55.754 54.000 -0.020 0.000 0.848 294 D CB -0.713 40.078 40.800 -0.014 0.000 0.975 294 D HN 0.693 nan 8.370 nan 0.000 0.449 295 G N 1.004 109.794 108.800 -0.016 0.000 2.202 295 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.251 295 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.251 295 G C -0.061 174.829 174.900 -0.016 0.000 1.219 295 G CA -0.315 44.778 45.100 -0.012 0.000 0.943 295 G HN 0.108 nan 8.290 nan 0.000 0.465 296 K N 2.294 122.689 120.400 -0.009 0.000 2.161 296 K HA -0.022 4.298 4.320 -0.000 0.000 0.260 296 K C 0.414 177.011 176.600 -0.005 0.000 1.158 296 K CA 0.018 56.301 56.287 -0.006 0.000 1.172 296 K CB 0.179 32.682 32.500 0.005 0.000 0.917 296 K HN 0.333 nan 8.250 nan 0.000 0.410 297 L N 3.451 124.661 121.223 -0.021 0.000 2.418 297 L HA 0.289 4.629 4.340 -0.000 0.000 0.265 297 L C 0.357 177.237 176.870 0.016 0.000 1.143 297 L CA -0.252 54.581 54.840 -0.012 0.000 0.809 297 L CB 0.645 42.679 42.059 -0.041 0.000 1.124 297 L HN 0.412 nan 8.230 nan 0.000 0.456 298 I N 3.132 123.733 120.570 0.050 0.000 2.581 298 I HA 0.129 4.299 4.170 -0.000 0.000 0.288 298 I C 0.642 176.855 176.117 0.159 0.000 1.047 298 I CA -0.571 60.784 61.300 0.091 0.000 1.374 298 I CB 0.504 38.553 38.000 0.082 0.000 1.423 298 I HN 0.607 nan 8.210 nan 0.000 0.549 299 K N 3.144 123.675 120.400 0.220 0.000 2.185 299 K HA -0.063 4.257 4.320 -0.000 0.000 0.245 299 K C 0.143 176.874 176.600 0.219 0.000 1.035 299 K CA -0.158 56.314 56.287 0.310 0.000 0.847 299 K CB 0.024 32.636 32.500 0.187 0.000 1.056 299 K HN 0.462 nan 8.250 nan 0.000 0.518 300 N N 1.691 120.509 118.700 0.198 0.000 2.400 300 N HA -0.106 4.634 4.740 -0.000 0.000 0.278 300 N C 0.912 176.419 175.510 -0.005 0.000 1.247 300 N CA -0.036 53.090 53.050 0.128 0.000 0.970 300 N CB 0.060 38.624 38.487 0.128 0.000 1.312 300 N HN 0.457 nan 8.380 nan 0.000 0.488 301 N N 3.019 121.708 118.700 -0.018 0.000 2.192 301 N HA -0.247 4.493 4.740 -0.000 0.000 0.188 301 N C 1.267 176.685 175.510 -0.153 0.000 1.013 301 N CA 1.245 54.258 53.050 -0.061 0.000 0.863 301 N CB 0.045 38.525 38.487 -0.013 0.000 0.990 301 N HN 0.624 nan 8.380 nan 0.000 0.430 302 A N 0.023 122.634 122.820 -0.349 0.000 2.119 302 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 302 A C 1.218 178.793 177.584 -0.015 0.000 1.153 302 A CA 0.226 52.074 52.037 -0.314 0.000 0.692 302 A CB -0.206 18.356 19.000 -0.729 0.000 0.799 302 A HN 0.266 nan 8.150 nan 0.000 0.458 303 S N 0.359 116.068 115.700 0.015 0.000 2.488 303 S HA 0.354 4.824 4.470 -0.000 0.000 0.278 303 S C 0.147 174.741 174.600 -0.012 0.000 1.259 303 S CA 0.087 58.371 58.200 0.140 0.000 1.061 303 S CB -0.043 63.212 63.200 0.091 0.000 0.910 303 S HN 0.446 nan 8.310 nan 0.000 0.491 304 T N 3.583 118.038 114.554 -0.165 0.000 2.885 304 T HA 0.309 4.659 4.350 -0.000 0.000 0.285 304 T C -0.864 173.703 174.700 -0.221 0.000 1.019 304 T CA -1.048 60.926 62.100 -0.210 0.000 1.010 304 T CB 0.612 69.328 68.868 -0.253 0.000 1.022 304 T HN 0.776 nan 8.240 nan 0.000 0.466 305 D N 2.965 123.289 120.400 -0.127 0.000 2.493 305 D HA 0.021 4.661 4.640 -0.000 0.000 0.240 305 D C -0.849 175.391 176.300 -0.101 0.000 1.142 305 D CA 0.136 54.070 54.000 -0.110 0.000 0.872 305 D CB 0.306 41.054 40.800 -0.086 0.000 1.173 305 D HN 0.485 nan 8.370 nan 0.000 0.467 306 Y N 1.116 121.284 120.300 -0.219 0.000 2.354 306 Y HA 0.151 4.701 4.550 -0.000 0.000 0.330 306 Y C -0.634 175.193 175.900 -0.123 0.000 1.011 306 Y CA -1.253 56.733 58.100 -0.190 0.000 1.099 306 Y CB 1.437 39.733 38.460 -0.273 0.000 1.179 306 Y HN 0.319 nan 8.280 nan 0.000 0.442 307 D N 4.486 124.500 120.400 -0.643 0.000 2.586 307 D HA -0.069 4.571 4.640 -0.000 0.000 0.234 307 D C 0.247 176.431 176.300 -0.192 0.000 1.132 307 D CA 0.685 54.455 54.000 -0.384 0.000 0.860 307 D CB 0.806 41.360 40.800 -0.410 0.000 1.159 307 D HN 0.693 nan 8.370 nan 0.000 0.490 308 L N 3.576 124.745 121.223 -0.090 0.000 2.296 308 L HA 0.117 4.457 4.340 -0.000 0.000 0.219 308 L C 0.854 177.706 176.870 -0.031 0.000 1.196 308 L CA 0.533 55.349 54.840 -0.040 0.000 2.661 308 L CB -0.731 41.295 42.059 -0.055 0.000 2.461 308 L HN 0.567 nan 8.230 nan 0.000 1.064 309 S N -0.981 114.695 115.700 -0.040 0.000 2.624 309 S HA 0.143 4.613 4.470 -0.000 0.000 0.263 309 S C -0.486 174.097 174.600 -0.030 0.000 1.287 309 S CA -0.609 57.579 58.200 -0.021 0.000 0.990 309 S CB 0.168 63.358 63.200 -0.017 0.000 0.950 309 S HN 0.367 nan 8.310 nan 0.000 0.561 310 D N 1.673 122.060 120.400 -0.021 0.000 2.426 310 D HA 0.179 4.819 4.640 -0.000 0.000 0.271 310 D C -0.036 176.247 176.300 -0.028 0.000 1.376 310 D CA 0.639 54.623 54.000 -0.027 0.000 1.149 310 D CB -0.297 40.493 40.800 -0.017 0.000 1.118 310 D HN 0.386 nan 8.370 nan 0.000 0.529 311 K N 0.293 120.671 120.400 -0.037 0.000 2.123 311 K HA 0.248 4.568 4.320 -0.000 0.000 0.248 311 K C 1.463 178.040 176.600 -0.039 0.000 0.969 311 K CA -0.636 55.630 56.287 -0.035 0.000 0.882 311 K CB 1.379 33.856 32.500 -0.038 0.000 1.080 311 K HN 0.197 nan 8.250 nan 0.000 0.441 312 S N 1.750 117.430 115.700 -0.033 0.000 2.377 312 S HA -0.215 4.255 4.470 -0.000 0.000 0.224 312 S C 1.013 175.589 174.600 -0.041 0.000 1.042 312 S CA 1.130 59.310 58.200 -0.034 0.000 1.086 312 S CB -0.816 62.368 63.200 -0.028 0.000 0.995 312 S HN 0.638 nan 8.310 nan 0.000 0.428 313 I N -0.829 119.717 120.570 -0.041 0.000 2.433 313 I HA 0.584 4.754 4.170 -0.000 0.000 0.292 313 I C -0.596 175.489 176.117 -0.054 0.000 1.001 313 I CA -0.751 60.521 61.300 -0.047 0.000 1.119 313 I CB 1.629 39.606 38.000 -0.039 0.000 1.289 313 I HN 0.278 nan 8.210 nan 0.000 0.438 314 N N 6.369 125.028 118.700 -0.068 0.000 2.750 314 N HA 0.349 5.089 4.740 -0.000 0.000 0.253 314 N C -2.056 173.406 175.510 -0.079 0.000 1.408 314 N CA -1.234 51.772 53.050 -0.073 0.000 0.780 314 N CB 1.210 39.646 38.487 -0.086 0.000 1.191 314 N HN 0.510 nan 8.380 nan 0.000 0.511 315 P HA -0.133 nan 4.420 nan 0.000 0.216 315 P C 0.664 177.925 177.300 -0.064 0.000 1.153 315 P CA 1.164 64.228 63.100 -0.059 0.000 0.858 315 P CB 0.593 32.266 31.700 -0.045 0.000 0.789 316 L N -4.027 117.160 121.223 -0.061 0.000 3.194 316 L HA 0.369 4.709 4.340 -0.000 0.000 0.183 316 L C 2.084 178.916 176.870 -0.064 0.000 1.359 316 L CA 0.554 55.358 54.840 -0.061 0.000 1.759 316 L CB -1.184 40.845 42.059 -0.049 0.000 1.854 316 L HN 0.084 nan 8.230 nan 0.000 0.906 317 G N -0.523 108.246 108.800 -0.050 0.000 2.458 317 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.237 317 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.237 317 G C 0.869 175.756 174.900 -0.022 0.000 1.113 317 G CA 0.412 45.489 45.100 -0.039 0.000 0.655 317 G HN 1.282 nan 8.290 nan 0.000 0.513 318 G N -0.547 108.228 108.800 -0.042 0.000 2.598 318 G HA2 0.032 3.992 3.960 -0.000 0.000 0.244 318 G HA3 0.032 3.992 3.960 -0.000 0.000 0.244 318 G C 0.016 174.866 174.900 -0.083 0.000 1.302 318 G CA 0.068 45.143 45.100 -0.041 0.000 0.903 318 G HN 1.308 nan 8.290 nan 0.000 0.575 319 F N 1.758 121.780 119.950 0.120 0.000 2.512 319 F HA 0.308 4.835 4.527 -0.000 0.000 0.350 319 F C 2.170 178.035 175.800 0.108 0.000 1.212 319 F CA 0.456 58.525 58.000 0.115 0.000 1.099 319 F CB 0.107 39.194 39.000 0.144 0.000 1.238 319 F HN 0.470 nan 8.300 nan 0.000 0.600 320 V N 2.278 122.283 119.914 0.151 0.000 2.409 320 V HA -0.468 3.652 4.120 -0.000 0.000 0.227 320 V C 1.787 177.847 176.094 -0.057 0.000 0.987 320 V CA 2.535 64.828 62.300 -0.011 0.000 1.105 320 V CB -1.164 30.584 31.823 -0.125 0.000 0.884 320 V HN 0.758 nan 8.190 nan 0.000 0.502 321 H N -2.302 116.849 119.070 0.135 0.000 2.547 321 H HA 0.099 4.655 4.556 -0.000 0.000 0.266 321 H C 1.362 176.740 175.328 0.083 0.000 0.988 321 H CA 1.002 57.107 56.048 0.094 0.000 1.147 321 H CB -0.048 29.771 29.762 0.094 0.000 1.365 321 H HN 0.665 nan 8.280 nan 0.000 0.589 322 Y N -0.035 120.372 120.300 0.178 0.000 2.576 322 Y HA 0.406 4.956 4.550 -0.000 0.000 0.282 322 Y C 1.278 177.243 175.900 0.109 0.000 1.139 322 Y CA 1.033 59.215 58.100 0.137 0.000 1.265 322 Y CB 0.826 39.366 38.460 0.134 0.000 1.376 322 Y HN 0.216 nan 8.280 nan 0.000 0.511 323 G N 0.942 109.732 108.800 -0.016 0.000 2.362 323 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.517 323 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.517 323 G C -1.056 174.010 174.900 0.276 0.000 1.256 323 G CA -0.446 44.662 45.100 0.013 0.000 1.027 323 G HN 0.538 nan 8.290 nan 0.000 0.491 324 E N -1.277 119.032 120.200 0.181 0.000 2.369 324 E HA 0.593 4.943 4.350 -0.000 0.000 0.255 324 E C -0.274 176.505 176.600 0.297 0.000 1.172 324 E CA -0.813 55.715 56.400 0.214 0.000 0.932 324 E CB 1.463 31.199 29.700 0.060 0.000 1.040 324 E HN 0.616 nan 8.360 nan 0.000 0.454 325 V N 1.103 121.161 119.914 0.240 0.000 2.513 325 V HA 0.449 4.569 4.120 -0.000 0.000 0.299 325 V C -0.455 175.719 176.094 0.135 0.000 1.035 325 V CA -0.545 61.868 62.300 0.189 0.000 0.889 325 V CB 1.743 33.646 31.823 0.133 0.000 0.988 325 V HN 0.830 nan 8.190 nan 0.000 0.440 326 T N 4.934 119.586 114.554 0.163 0.000 3.548 326 T HA 0.513 4.863 4.350 -0.000 0.000 0.329 326 T C -0.719 174.110 174.700 0.216 0.000 0.960 326 T CA -0.429 61.789 62.100 0.196 0.000 1.041 326 T CB 0.454 69.404 68.868 0.137 0.000 1.065 326 T HN 0.827 nan 8.240 nan 0.000 0.459 327 N N 1.369 120.213 118.700 0.241 0.000 4.552 327 N HA -0.092 4.648 4.740 -0.000 0.000 0.254 327 N C -1.883 173.740 175.510 0.187 0.000 1.147 327 N CA -0.732 52.431 53.050 0.189 0.000 0.677 327 N CB -0.122 38.459 38.487 0.155 0.000 1.660 327 N HN 0.632 nan 8.380 nan 0.000 0.350 328 D N 1.324 121.766 120.400 0.070 0.000 2.662 328 D HA 0.163 4.803 4.640 -0.000 0.000 0.237 328 D C -0.081 176.235 176.300 0.027 0.000 1.154 328 D CA 1.149 55.115 54.000 -0.056 0.000 0.861 328 D CB -0.429 40.349 40.800 -0.037 0.000 1.146 328 D HN 0.284 nan 8.370 nan 0.000 0.518 329 F N 0.779 120.742 119.950 0.022 0.000 2.579 329 F HA 0.725 5.252 4.527 -0.000 0.000 0.324 329 F C -0.731 175.062 175.800 -0.012 0.000 1.058 329 F CA -1.633 56.369 58.000 0.003 0.000 0.944 329 F CB 0.851 39.850 39.000 -0.002 0.000 1.245 329 F HN 0.102 nan 8.300 nan 0.000 0.477 330 V N 0.580 120.613 119.914 0.199 0.000 2.656 330 V HA 0.661 4.781 4.120 -0.000 0.000 0.307 330 V C -0.702 175.514 176.094 0.205 0.000 1.051 330 V CA -1.092 61.311 62.300 0.173 0.000 0.893 330 V CB 1.582 33.421 31.823 0.026 0.000 0.999 330 V HN 0.931 nan 8.190 nan 0.000 0.426 331 M N 6.009 125.741 119.600 0.220 0.000 2.146 331 M HA 0.522 5.002 4.480 -0.000 0.000 0.357 331 M C -0.622 175.741 176.300 0.105 0.000 1.261 331 M CA -0.151 55.231 55.300 0.137 0.000 1.106 331 M CB 1.283 33.989 32.600 0.177 0.000 1.612 331 M HN 0.706 nan 8.290 nan 0.000 0.470 332 L N 4.443 125.701 121.223 0.057 0.000 2.349 332 L HA 0.482 4.822 4.340 -0.000 0.000 0.278 332 L C -0.491 176.421 176.870 0.070 0.000 0.996 332 L CA -0.562 54.301 54.840 0.040 0.000 0.825 332 L CB 1.376 43.414 42.059 -0.035 0.000 1.243 332 L HN 0.696 nan 8.230 nan 0.000 0.412 333 K N 3.879 124.380 120.400 0.169 0.000 2.491 333 K HA 0.320 4.640 4.320 -0.000 0.000 0.279 333 K C 0.745 177.347 176.600 0.003 0.000 1.026 333 K CA 1.252 57.606 56.287 0.110 0.000 1.070 333 K CB 0.177 32.822 32.500 0.241 0.000 0.887 333 K HN 0.966 nan 8.250 nan 0.000 0.481 334 G N 2.833 111.606 108.800 -0.046 0.000 2.569 334 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.259 334 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.259 334 G C -0.384 174.486 174.900 -0.050 0.000 1.263 334 G CA -0.239 44.833 45.100 -0.047 0.000 0.928 334 G HN 0.858 nan 8.290 nan 0.000 0.572 335 C N 0.740 120.009 119.300 -0.052 0.000 2.482 335 C HA 0.586 5.046 4.460 -0.000 0.000 0.378 335 C C 1.068 176.013 174.990 -0.074 0.000 1.284 335 C CA -0.159 58.821 59.018 -0.063 0.000 1.826 335 C CB -0.927 26.776 27.740 -0.061 0.000 2.473 335 C HN 0.749 nan 8.230 nan 0.000 0.562 336 V N 7.715 127.579 119.914 -0.083 0.000 2.607 336 V HA 0.219 4.339 4.120 -0.000 0.000 0.289 336 V C 0.413 176.442 176.094 -0.108 0.000 1.053 336 V CA -0.297 61.944 62.300 -0.098 0.000 0.996 336 V CB 1.590 33.354 31.823 -0.099 0.000 0.995 336 V HN 0.739 nan 8.190 nan 0.000 0.476 337 V N 4.058 123.894 119.914 -0.129 0.000 2.740 337 V HA 0.596 4.716 4.120 -0.000 0.000 0.303 337 V C 0.783 176.796 176.094 -0.136 0.000 1.054 337 V CA 1.090 63.303 62.300 -0.145 0.000 1.106 337 V CB 0.302 32.011 31.823 -0.191 0.000 0.957 337 V HN 1.384 nan 8.190 nan 0.000 0.486 338 G N 2.715 111.441 108.800 -0.122 0.000 2.617 338 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.686 338 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.686 338 G C -0.386 174.473 174.900 -0.067 0.000 1.214 338 G CA -0.320 44.719 45.100 -0.101 0.000 0.796 338 G HN 0.958 nan 8.290 nan 0.000 0.654 339 T N 0.991 115.522 114.554 -0.038 0.000 2.813 339 T HA 0.459 4.809 4.350 -0.000 0.000 0.297 339 T C 1.365 176.071 174.700 0.010 0.000 1.036 339 T CA 0.491 62.579 62.100 -0.019 0.000 1.044 339 T CB 0.065 68.927 68.868 -0.011 0.000 0.993 339 T HN 0.911 nan 8.240 nan 0.000 0.535 340 K N 2.518 122.938 120.400 0.033 0.000 2.494 340 K HA -0.012 4.308 4.320 -0.000 0.000 0.273 340 K C 0.400 177.114 176.600 0.190 0.000 0.970 340 K CA 0.028 56.374 56.287 0.098 0.000 0.963 340 K CB 0.186 32.786 32.500 0.166 0.000 0.913 340 K HN 0.887 nan 8.250 nan 0.000 0.502 341 K N -1.407 119.167 120.400 0.289 0.000 3.610 341 K HA -0.246 4.074 4.320 -0.000 0.000 0.283 341 K C 0.203 176.995 176.600 0.321 0.000 1.210 341 K CA 1.561 58.064 56.287 0.360 0.000 1.026 341 K CB -1.022 31.646 32.500 0.280 0.000 1.295 341 K HN 0.765 nan 8.250 nan 0.000 0.468 342 R N 2.179 122.799 120.500 0.201 0.000 2.389 342 R HA 0.206 4.546 4.340 -0.000 0.000 0.295 342 R C 0.259 176.559 176.300 0.001 0.000 1.075 342 R CA -0.036 56.154 56.100 0.151 0.000 1.005 342 R CB 0.756 31.046 30.300 -0.016 0.000 0.987 342 R HN 0.138 nan 8.270 nan 0.000 0.452 343 V N 4.097 123.993 119.914 -0.030 0.000 2.557 343 V HA 0.119 4.239 4.120 -0.000 0.000 0.301 343 V C -0.290 175.686 176.094 -0.196 0.000 1.026 343 V CA -0.257 61.876 62.300 -0.277 0.000 1.137 343 V CB 0.407 32.169 31.823 -0.103 0.000 0.917 343 V HN 0.583 nan 8.190 nan 0.000 0.484 344 L N 5.140 126.229 121.223 -0.224 0.000 2.305 344 L HA 0.621 4.961 4.340 -0.000 0.000 0.284 344 L C 0.272 177.090 176.870 -0.086 0.000 1.013 344 L CA 0.238 54.996 54.840 -0.135 0.000 0.819 344 L CB 1.801 43.789 42.059 -0.118 0.000 1.227 344 L HN 0.964 nan 8.230 nan 0.000 0.417 345 T N 4.624 119.148 114.554 -0.049 0.000 2.856 345 T HA 0.540 4.890 4.350 -0.000 0.000 0.292 345 T C 0.345 175.074 174.700 0.047 0.000 0.980 345 T CA -0.313 61.792 62.100 0.009 0.000 1.091 345 T CB 0.222 69.094 68.868 0.006 0.000 0.936 345 T HN 0.440 nan 8.240 nan 0.000 0.503 346 L N 3.740 125.053 121.223 0.150 0.000 2.855 346 L HA 0.742 5.082 4.340 -0.000 0.000 0.204 346 L C 0.682 177.700 176.870 0.247 0.000 1.206 346 L CA -0.467 54.498 54.840 0.207 0.000 0.942 346 L CB 0.217 42.506 42.059 0.383 0.000 1.832 346 L HN 0.617 nan 8.230 nan 0.000 0.522 347 R N 0.408 121.137 120.500 0.382 0.000 4.498 347 R HA 0.038 4.378 4.340 -0.000 0.000 0.244 347 R C -1.562 174.974 176.300 0.393 0.000 0.975 347 R CA -0.742 55.558 56.100 0.333 0.000 1.233 347 R CB 0.619 31.002 30.300 0.139 0.000 1.221 347 R HN 0.461 nan 8.270 nan 0.000 0.619 348 K N 2.199 122.842 120.400 0.404 0.000 2.511 348 K HA 0.004 4.324 4.320 -0.000 0.000 0.280 348 K C -0.426 176.283 176.600 0.182 0.000 1.008 348 K CA 0.640 57.123 56.287 0.326 0.000 1.050 348 K CB 0.531 33.172 32.500 0.235 0.000 0.889 348 K HN 0.584 nan 8.250 nan 0.000 0.484 349 S N 4.407 120.179 115.700 0.120 0.000 2.784 349 S HA -0.080 4.390 4.470 -0.000 0.000 0.322 349 S C 0.438 175.082 174.600 0.072 0.000 1.234 349 S CA -0.074 58.167 58.200 0.068 0.000 1.064 349 S CB -0.143 63.081 63.200 0.041 0.000 0.787 349 S HN 0.492 nan 8.310 nan 0.000 0.506 350 L N 0.000 121.257 121.223 0.056 0.000 2.949 350 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 350 L CA 0.000 54.870 54.840 0.050 0.000 0.813 350 L CB 0.000 42.080 42.059 0.035 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502