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 2vqd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEKVLIANR GEIALRILRA CKELGIKTVA VHSTADRELM HLSLADESVC DATA SEQUENCE IGPAPATQSY LQIPAIIAAA EVTGATAIHP GYGFLAENAD FAEQIERSGF DATA SEQUENCE TFVGPTAEVI RLMGDKVSAK DAMKRAGVPT VPGSDGPLPE DEETALAIAR DATA SEQUENCE EVGYPVIIKA AGGGGGRGMR VVYDESELIK SAKLTRTEAG AAFGNPMVYL DATA SEQUENCE EKFLTNPRHV EVQVLSDGQG NAIHLGDRDC SLQRRHQKVI EEAPAPGIDE DATA SEQUENCE KARQEVFARC VQACIEIGYR GAGTFEFLYE NGRFYFIEMN TRVQVEHPVS DATA SEQUENCE EMVTGVDIVK EMLRIASGEK LSIRQEDVVI RGHALECRIN AEDPKTFMPS DATA SEQUENCE PGKVKHFHAP GGNGVRVDSH LYSGYSVPPN YDSLVGKVIT YGADRDEALA DATA SEQUENCE RMRNALDELI VDGIKTNTEL HKDLVRDAAF CKGGVNIHYL EKKLGMD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 4.177 125.405 121.223 0.008 0.000 2.559 2 L HA 0.024 4.401 4.340 0.062 0.000 0.274 2 L C 1.069 177.949 176.870 0.017 0.000 1.205 2 L CA 0.297 55.145 54.840 0.013 0.000 0.907 2 L CB 0.254 42.320 42.059 0.013 0.000 1.153 2 L HN 0.822 nan 8.230 nan 0.000 0.490 3 E N 2.451 122.664 120.200 0.022 0.000 2.017 3 E HA -0.135 4.252 4.350 0.062 0.000 0.193 3 E C 0.472 177.085 176.600 0.022 0.000 0.997 3 E CA 1.378 57.791 56.400 0.022 0.000 0.804 3 E CB 0.159 29.876 29.700 0.028 0.000 0.757 3 E HN 0.399 nan 8.360 nan 0.000 0.448 4 K N 0.332 120.749 120.400 0.028 0.000 2.553 4 K HA 0.307 4.664 4.320 0.062 0.000 0.250 4 K C -1.863 174.750 176.600 0.022 0.000 0.953 4 K CA -0.332 55.970 56.287 0.024 0.000 0.800 4 K CB 2.065 34.580 32.500 0.025 0.000 1.243 4 K HN -0.148 nan 8.250 nan 0.000 0.435 5 V N 5.314 125.239 119.914 0.019 0.000 2.459 5 V HA 0.392 4.549 4.120 0.062 0.000 0.295 5 V C -0.180 175.922 176.094 0.014 0.000 1.029 5 V CA -0.962 61.349 62.300 0.020 0.000 0.874 5 V CB 1.483 33.327 31.823 0.035 0.000 0.985 5 V HN 0.734 nan 8.190 nan 0.000 0.438 6 L N 6.110 127.333 121.223 0.001 0.000 2.292 6 L HA 0.577 4.954 4.340 0.062 0.000 0.284 6 L C -0.492 176.407 176.870 0.047 0.000 1.065 6 L CA -0.183 54.661 54.840 0.008 0.000 0.806 6 L CB 0.883 42.919 42.059 -0.039 0.000 1.175 6 L HN 0.562 nan 8.230 nan 0.000 0.431 7 I N 6.060 126.664 120.570 0.056 0.000 2.307 7 I HA 0.265 4.472 4.170 0.062 0.000 0.287 7 I C 0.529 176.685 176.117 0.065 0.000 1.054 7 I CA -0.190 61.136 61.300 0.044 0.000 1.218 7 I CB 1.330 39.333 38.000 0.005 0.000 1.398 7 I HN 0.708 nan 8.210 nan 0.000 0.475 8 A N 5.986 128.863 122.820 0.095 0.000 3.118 8 A HA 0.382 4.739 4.320 0.062 0.000 0.256 8 A C 0.117 177.726 177.584 0.040 0.000 1.667 8 A CA 0.063 52.166 52.037 0.109 0.000 1.338 8 A CB -0.595 18.534 19.000 0.214 0.000 1.127 8 A HN 0.773 nan 8.150 nan 0.000 0.634 9 N N -0.001 118.679 118.700 -0.032 0.000 3.441 9 N HA 0.410 5.187 4.740 0.062 0.000 0.313 9 N C -0.892 174.429 175.510 -0.315 0.000 1.526 9 N CA -0.345 52.585 53.050 -0.199 0.000 0.871 9 N CB 1.198 39.572 38.487 -0.189 0.000 1.779 9 N HN 0.663 nan 8.380 nan 0.000 0.529 10 R N -1.024 119.208 120.500 -0.445 0.000 2.870 10 R HA 0.726 5.103 4.340 0.062 0.000 0.262 10 R C 0.589 176.595 176.300 -0.489 0.000 1.112 10 R CA -0.088 55.744 56.100 -0.447 0.000 0.976 10 R CB -0.004 29.876 30.300 -0.700 0.000 1.261 10 R HN 0.680 nan 8.270 nan 0.000 0.453 11 G N 0.889 109.363 108.800 -0.543 0.000 2.582 11 G HA2 -0.466 3.531 3.960 0.062 0.000 0.288 11 G HA3 -0.466 3.531 3.960 0.062 0.000 0.288 11 G C 0.640 175.099 174.900 -0.735 0.000 1.247 11 G CA 1.087 45.621 45.100 -0.943 0.000 0.972 11 G HN 0.996 nan 8.290 nan 0.000 0.557 12 E N -0.420 119.536 120.200 -0.406 0.000 2.112 12 E HA 0.148 4.535 4.350 0.062 0.000 0.190 12 E C 2.463 178.980 176.600 -0.139 0.000 0.979 12 E CA 1.729 58.089 56.400 -0.067 0.000 0.814 12 E CB -0.140 29.649 29.700 0.149 0.000 0.762 12 E HN 0.690 nan 8.360 nan 0.000 0.460 13 I N 0.972 121.407 120.570 -0.225 0.000 2.394 13 I HA 0.008 4.215 4.170 0.062 0.000 0.251 13 I C 2.151 178.046 176.117 -0.370 0.000 1.136 13 I CA 1.050 62.173 61.300 -0.295 0.000 1.425 13 I CB -0.625 36.976 38.000 -0.665 0.000 1.079 13 I HN 0.244 nan 8.210 nan 0.000 0.425 14 A N -0.013 122.526 122.820 -0.469 0.000 1.898 14 A HA -0.176 4.181 4.320 0.062 0.000 0.216 14 A C 2.206 179.471 177.584 -0.533 0.000 1.181 14 A CA 1.819 53.497 52.037 -0.599 0.000 0.620 14 A CB -1.005 17.400 19.000 -0.992 0.000 0.819 14 A HN 0.465 nan 8.150 nan 0.000 0.442 15 L N -0.283 120.686 121.223 -0.424 0.000 2.056 15 L HA -0.048 4.329 4.340 0.062 0.000 0.207 15 L C 2.357 179.161 176.870 -0.110 0.000 1.078 15 L CA 2.358 57.088 54.840 -0.183 0.000 0.749 15 L CB -0.693 41.317 42.059 -0.082 0.000 0.901 15 L HN 0.394 nan 8.230 nan 0.000 0.433 16 R N 0.212 120.646 120.500 -0.109 0.000 2.096 16 R HA -0.167 4.210 4.340 0.062 0.000 0.240 16 R C 2.124 178.367 176.300 -0.096 0.000 1.139 16 R CA 2.379 58.446 56.100 -0.055 0.000 0.952 16 R CB -0.882 29.418 30.300 0.000 0.000 0.854 16 R HN 0.532 nan 8.270 nan 0.000 0.436 17 I N 0.164 120.617 120.570 -0.194 0.000 2.315 17 I HA -0.202 4.005 4.170 0.062 0.000 0.248 17 I C 2.296 178.337 176.117 -0.126 0.000 1.117 17 I CA 0.949 62.104 61.300 -0.241 0.000 1.404 17 I CB -0.248 37.494 38.000 -0.430 0.000 1.071 17 I HN 0.232 nan 8.210 nan 0.000 0.419 18 L N 0.805 121.972 121.223 -0.093 0.000 2.046 18 L HA -0.212 4.165 4.340 0.062 0.000 0.208 18 L C 2.771 179.631 176.870 -0.017 0.000 1.077 18 L CA 1.576 56.401 54.840 -0.026 0.000 0.747 18 L CB -0.284 41.791 42.059 0.025 0.000 0.896 18 L HN 0.076 nan 8.230 nan 0.000 0.432 19 R N -0.202 120.285 120.500 -0.022 0.000 2.083 19 R HA -0.179 4.198 4.340 0.062 0.000 0.237 19 R C 2.347 178.642 176.300 -0.008 0.000 1.137 19 R CA 1.513 57.607 56.100 -0.010 0.000 0.951 19 R CB -0.674 29.622 30.300 -0.006 0.000 0.851 19 R HN 0.570 nan 8.270 nan 0.000 0.434 20 A N 0.461 123.272 122.820 -0.015 0.000 1.898 20 A HA -0.173 4.184 4.320 0.062 0.000 0.216 20 A C 2.411 179.994 177.584 -0.002 0.000 1.181 20 A CA 1.410 53.443 52.037 -0.007 0.000 0.620 20 A CB -0.818 18.176 19.000 -0.010 0.000 0.819 20 A HN 0.463 nan 8.150 nan 0.000 0.442 21 C N -0.535 118.761 119.300 -0.006 0.000 2.413 21 C HA -0.124 4.373 4.460 0.062 0.000 0.277 21 C C 2.736 177.728 174.990 0.003 0.000 1.228 21 C CA 1.433 60.453 59.018 0.003 0.000 1.731 21 C CB -1.092 26.651 27.740 0.004 0.000 2.042 21 C HN 0.626 nan 8.230 nan 0.000 0.468 22 K N 0.545 120.946 120.400 0.001 0.000 2.063 22 K HA -0.190 4.167 4.320 0.062 0.000 0.208 22 K C 1.912 178.513 176.600 0.001 0.000 1.048 22 K CA 1.601 57.889 56.287 0.001 0.000 0.928 22 K CB -0.287 32.213 32.500 0.001 0.000 0.713 22 K HN 0.608 nan 8.250 nan 0.000 0.442 23 E N 0.646 120.847 120.200 0.001 0.000 2.118 23 E HA -0.168 4.219 4.350 0.062 0.000 0.195 23 E C 1.703 178.304 176.600 0.002 0.000 0.992 23 E CA 0.916 57.316 56.400 0.001 0.000 0.804 23 E CB -0.034 29.667 29.700 0.001 0.000 0.741 23 E HN 0.273 nan 8.360 nan 0.000 0.458 24 L N -0.390 120.835 121.223 0.003 0.000 2.591 24 L HA 0.124 4.501 4.340 0.062 0.000 0.228 24 L C 1.238 178.110 176.870 0.004 0.000 1.133 24 L CA 0.274 55.117 54.840 0.004 0.000 0.880 24 L CB -0.013 42.049 42.059 0.005 0.000 1.033 24 L HN 0.283 nan 8.230 nan 0.000 0.450 25 G N 1.137 109.940 108.800 0.004 0.000 2.160 25 G HA2 -0.287 3.709 3.960 0.062 0.000 0.251 25 G HA3 -0.287 3.709 3.960 0.062 0.000 0.251 25 G C 0.169 175.073 174.900 0.006 0.000 1.008 25 G CA -0.084 45.018 45.100 0.004 0.000 0.724 25 G HN 0.324 nan 8.290 nan 0.000 0.514 26 I N 0.344 120.919 120.570 0.007 0.000 2.365 26 I HA 0.271 4.478 4.170 0.062 0.000 0.291 26 I C 0.882 177.005 176.117 0.010 0.000 1.004 26 I CA -0.620 60.686 61.300 0.010 0.000 1.311 26 I CB 1.134 39.141 38.000 0.012 0.000 1.401 26 I HN -0.046 nan 8.210 nan 0.000 0.491 27 K N 4.011 124.418 120.400 0.011 0.000 2.350 27 K HA 0.215 4.572 4.320 0.062 0.000 0.279 27 K C 0.024 176.631 176.600 0.012 0.000 1.027 27 K CA -0.144 56.149 56.287 0.010 0.000 0.969 27 K CB 0.727 33.233 32.500 0.011 0.000 0.954 27 K HN 0.678 nan 8.250 nan 0.000 0.474 28 T N -1.401 113.160 114.554 0.011 0.000 2.855 28 T HA 0.499 4.886 4.350 0.062 0.000 0.281 28 T C -0.333 174.375 174.700 0.014 0.000 1.007 28 T CA -0.931 61.178 62.100 0.016 0.000 1.009 28 T CB 1.266 70.147 68.868 0.022 0.000 0.983 28 T HN 0.129 nan 8.240 nan 0.000 0.455 29 V N 2.122 122.047 119.914 0.018 0.000 2.444 29 V HA 0.739 4.896 4.120 0.062 0.000 0.294 29 V C 0.320 176.438 176.094 0.039 0.000 1.022 29 V CA -1.023 61.286 62.300 0.015 0.000 0.850 29 V CB 1.188 33.010 31.823 -0.001 0.000 0.992 29 V HN 1.296 nan 8.190 nan 0.000 0.426 30 A N 4.791 127.633 122.820 0.037 0.000 2.301 30 A HA 0.876 5.233 4.320 0.062 0.000 0.312 30 A C -0.262 177.380 177.584 0.097 0.000 1.182 30 A CA -0.508 51.576 52.037 0.078 0.000 0.826 30 A CB 1.346 20.303 19.000 -0.071 0.000 1.134 30 A HN 1.283 nan 8.150 nan 0.000 0.501 31 V N 1.009 121.003 119.914 0.134 0.000 2.667 31 V HA 0.930 5.087 4.120 0.062 0.000 0.308 31 V C -0.573 175.631 176.094 0.184 0.000 1.048 31 V CA -0.526 61.818 62.300 0.075 0.000 0.928 31 V CB 1.023 32.846 31.823 -0.001 0.000 1.004 31 V HN 1.326 nan 8.190 nan 0.000 0.444 32 H N 0.535 119.572 119.070 -0.056 0.000 3.064 32 H HA 0.764 5.357 4.556 0.062 0.000 0.352 32 H C -0.309 174.874 175.328 -0.241 0.000 1.260 32 H CA -0.076 55.942 56.048 -0.049 0.000 1.160 32 H CB 1.108 30.892 29.762 0.036 0.000 1.879 32 H HN 1.018 nan 8.280 nan 0.000 0.544 33 S N 0.289 115.860 115.700 -0.214 0.000 2.624 33 S HA 0.090 4.597 4.470 0.062 0.000 0.263 33 S C 1.309 175.965 174.600 0.092 0.000 1.287 33 S CA 0.025 58.118 58.200 -0.177 0.000 0.990 33 S CB 0.859 64.040 63.200 -0.032 0.000 0.950 33 S HN 1.075 nan 8.310 nan 0.000 0.561 34 T N -1.941 112.644 114.554 0.051 0.000 2.881 34 T HA -0.013 4.374 4.350 0.062 0.000 0.270 34 T C 1.752 176.546 174.700 0.158 0.000 1.068 34 T CA 0.942 63.106 62.100 0.106 0.000 1.131 34 T CB -0.839 68.058 68.868 0.047 0.000 0.871 34 T HN 0.887 nan 8.240 nan 0.000 0.479 35 A N 1.248 124.185 122.820 0.194 0.000 2.123 35 A HA 0.127 4.484 4.320 0.062 0.000 0.214 35 A C 1.660 179.407 177.584 0.270 0.000 1.152 35 A CA 0.758 52.926 52.037 0.218 0.000 0.728 35 A CB -0.126 19.023 19.000 0.249 0.000 0.814 35 A HN 0.397 nan 8.150 nan 0.000 0.464 36 D N -0.603 119.980 120.400 0.305 0.000 2.427 36 D HA 0.132 4.809 4.640 0.062 0.000 0.224 36 D C 1.408 177.808 176.300 0.167 0.000 1.157 36 D CA -0.037 54.136 54.000 0.287 0.000 0.828 36 D CB 0.006 40.989 40.800 0.305 0.000 0.974 36 D HN 0.366 nan 8.370 nan 0.000 0.498 37 R N 0.346 120.918 120.500 0.120 0.000 2.193 37 R HA -0.052 4.325 4.340 0.062 0.000 0.229 37 R C 1.094 177.391 176.300 -0.006 0.000 1.110 37 R CA 0.764 56.827 56.100 -0.063 0.000 0.988 37 R CB 0.095 30.410 30.300 0.024 0.000 0.871 37 R HN 0.324 nan 8.270 nan 0.000 0.458 38 E N 0.688 120.985 120.200 0.162 0.000 2.489 38 E HA 0.057 4.444 4.350 0.062 0.000 0.193 38 E C 0.090 176.912 176.600 0.370 0.000 1.057 38 E CA -0.163 56.420 56.400 0.305 0.000 0.866 38 E CB 0.166 30.127 29.700 0.434 0.000 0.916 38 E HN 0.246 nan 8.360 nan 0.000 0.500 39 L N 1.714 123.081 121.223 0.241 0.000 2.540 39 L HA -0.061 4.316 4.340 0.062 0.000 0.276 39 L C 1.680 178.601 176.870 0.086 0.000 1.212 39 L CA 0.012 54.957 54.840 0.175 0.000 0.893 39 L CB 0.378 42.541 42.059 0.174 0.000 1.138 39 L HN 0.219 nan 8.230 nan 0.000 0.491 40 M N 3.598 123.255 119.600 0.095 0.000 2.106 40 M HA -0.246 4.271 4.480 0.062 0.000 0.259 40 M C 2.217 178.516 176.300 -0.001 0.000 1.068 40 M CA 1.988 57.290 55.300 0.004 0.000 1.100 40 M CB -0.238 32.387 32.600 0.041 0.000 1.351 40 M HN 0.785 nan 8.290 nan 0.000 0.404 41 H N -0.029 119.002 119.070 -0.064 0.000 2.529 41 H HA -0.016 4.577 4.556 0.062 0.000 0.277 41 H C 1.792 177.083 175.328 -0.062 0.000 0.999 41 H CA 1.040 57.049 56.048 -0.064 0.000 1.256 41 H CB -0.948 28.774 29.762 -0.066 0.000 1.402 41 H HN 0.476 nan 8.280 nan 0.000 0.566 42 L N 1.446 122.346 121.223 -0.537 0.000 2.042 42 L HA -0.192 4.185 4.340 0.062 0.000 0.210 42 L C 2.900 179.634 176.870 -0.227 0.000 1.076 42 L CA 1.816 56.391 54.840 -0.442 0.000 0.749 42 L CB -0.581 41.246 42.059 -0.387 0.000 0.893 42 L HN 0.390 nan 8.230 nan 0.000 0.432 43 S N -0.401 115.197 115.700 -0.169 0.000 2.453 43 S HA -0.060 4.447 4.470 0.062 0.000 0.231 43 S C 1.786 176.332 174.600 -0.089 0.000 1.005 43 S CA 0.628 58.756 58.200 -0.119 0.000 0.949 43 S CB -0.367 62.759 63.200 -0.124 0.000 0.774 43 S HN 0.408 nan 8.310 nan 0.000 0.510 44 L N 0.974 122.150 121.223 -0.079 0.000 2.509 44 L HA 0.381 4.758 4.340 0.062 0.000 0.222 44 L C 1.354 178.204 176.870 -0.033 0.000 1.123 44 L CA 0.048 54.862 54.840 -0.043 0.000 0.856 44 L CB -0.423 41.626 42.059 -0.017 0.000 0.985 44 L HN 0.358 nan 8.230 nan 0.000 0.456 45 A N -0.219 122.567 122.820 -0.057 0.000 2.322 45 A HA 0.131 4.488 4.320 0.062 0.000 0.269 45 A C 0.580 178.144 177.584 -0.033 0.000 1.094 45 A CA -0.436 51.577 52.037 -0.040 0.000 0.807 45 A CB 0.416 19.372 19.000 -0.074 0.000 1.047 45 A HN 0.098 nan 8.150 nan 0.000 0.487 46 D N 0.525 120.915 120.400 -0.016 0.000 2.123 46 D HA -0.008 4.669 4.640 0.062 0.000 0.200 46 D C 0.233 176.525 176.300 -0.013 0.000 0.976 46 D CA 1.403 55.396 54.000 -0.012 0.000 0.831 46 D CB 0.316 41.114 40.800 -0.004 0.000 0.974 46 D HN 0.745 nan 8.370 nan 0.000 0.469 47 E N -0.599 119.595 120.200 -0.010 0.000 2.312 47 E HA 0.486 4.872 4.350 0.062 0.000 0.267 47 E C -1.170 175.426 176.600 -0.006 0.000 0.894 47 E CA -0.538 55.858 56.400 -0.006 0.000 0.773 47 E CB 2.732 32.432 29.700 -0.001 0.000 1.241 47 E HN -0.202 nan 8.360 nan 0.000 0.432 48 S N 1.186 116.891 115.700 0.008 0.000 2.571 48 S HA 0.552 5.059 4.470 0.062 0.000 0.284 48 S C -1.629 173.017 174.600 0.077 0.000 1.128 48 S CA -0.581 57.647 58.200 0.047 0.000 0.970 48 S CB 1.160 64.372 63.200 0.020 0.000 1.039 48 S HN 0.214 nan 8.310 nan 0.000 0.485 49 V N 3.935 123.891 119.914 0.069 0.000 2.525 49 V HA 0.412 4.569 4.120 0.062 0.000 0.299 49 V C 0.108 176.029 176.094 -0.288 0.000 1.034 49 V CA -0.983 61.287 62.300 -0.051 0.000 0.863 49 V CB 1.277 33.063 31.823 -0.062 0.000 0.999 49 V HN 1.024 nan 8.190 nan 0.000 0.423 50 C N 6.958 125.996 119.300 -0.437 0.000 2.566 50 C HA 0.455 4.952 4.460 0.062 0.000 0.393 50 C C 1.487 176.243 174.990 -0.390 0.000 1.309 50 C CA -0.130 58.448 59.018 -0.733 0.000 1.801 50 C CB -1.177 26.287 27.740 -0.460 0.000 2.493 50 C HN 0.894 nan 8.230 nan 0.000 0.575 51 I N 4.198 124.526 120.570 -0.404 0.000 4.009 51 I HA 0.597 4.804 4.170 0.062 0.000 0.331 51 I C 0.608 176.573 176.117 -0.253 0.000 1.462 51 I CA 0.266 61.397 61.300 -0.282 0.000 1.117 51 I CB -0.344 37.489 38.000 -0.280 0.000 1.091 51 I HN 0.789 nan 8.210 nan 0.000 0.410 52 G N 1.368 110.020 108.800 -0.247 0.000 2.336 52 G HA2 0.227 4.224 3.960 0.062 0.000 0.300 52 G HA3 0.227 4.224 3.960 0.062 0.000 0.300 52 G C -3.374 171.442 174.900 -0.140 0.000 1.375 52 G CA -0.703 44.291 45.100 -0.176 0.000 0.885 52 G HN -0.097 nan 8.290 nan 0.000 0.599 53 P HA 0.393 nan 4.420 nan 0.000 0.288 53 P C 1.302 178.603 177.300 0.003 0.000 1.291 53 P CA 0.774 63.855 63.100 -0.032 0.000 0.766 53 P CB 0.519 32.207 31.700 -0.019 0.000 1.242 54 A N -0.361 122.485 122.820 0.043 0.000 1.883 54 A HA -0.038 4.319 4.320 0.062 0.000 0.217 54 A C -1.121 176.540 177.584 0.128 0.000 1.186 54 A CA 1.508 53.607 52.037 0.104 0.000 0.624 54 A CB -2.656 16.367 19.000 0.038 0.000 0.822 54 A HN 0.531 nan 8.150 nan 0.000 0.444 55 P HA 0.232 nan 4.420 nan 0.000 0.265 55 P C 0.633 178.028 177.300 0.159 0.000 1.193 55 P CA 0.721 63.866 63.100 0.074 0.000 0.765 55 P CB 0.934 32.654 31.700 0.034 0.000 0.823 56 A N 3.491 126.476 122.820 0.274 0.000 1.902 56 A HA -0.183 4.174 4.320 0.062 0.000 0.217 56 A C 1.969 179.644 177.584 0.153 0.000 1.181 56 A CA 2.412 54.648 52.037 0.331 0.000 0.623 56 A CB -1.991 17.318 19.000 0.515 0.000 0.818 56 A HN 0.604 nan 8.150 nan 0.000 0.443 57 T N -2.254 112.375 114.554 0.124 0.000 2.897 57 T HA -0.191 4.196 4.350 0.062 0.000 0.271 57 T C 1.481 176.193 174.700 0.021 0.000 1.084 57 T CA 1.743 63.884 62.100 0.070 0.000 1.123 57 T CB -0.318 68.584 68.868 0.057 0.000 0.865 57 T HN 0.636 nan 8.240 nan 0.000 0.496 58 Q N 0.395 120.199 119.800 0.006 0.000 2.247 58 Q HA 0.276 4.653 4.340 0.062 0.000 0.211 58 Q C 1.678 177.625 176.000 -0.089 0.000 0.861 58 Q CA 0.317 56.102 55.803 -0.031 0.000 0.949 58 Q CB 0.677 29.403 28.738 -0.019 0.000 1.115 58 Q HN 0.781 nan 8.270 nan 0.000 0.507 59 S N -1.831 113.789 115.700 -0.134 0.000 4.238 59 S HA 0.044 4.551 4.470 0.062 0.000 0.167 59 S C 1.201 175.579 174.600 -0.370 0.000 0.921 59 S CA -0.280 57.731 58.200 -0.316 0.000 1.128 59 S CB -0.593 62.314 63.200 -0.490 0.000 1.636 59 S HN 0.176 nan 8.310 nan 0.000 0.753 60 Y N 2.107 122.233 120.300 -0.290 0.000 2.421 60 Y HA 0.372 4.960 4.550 0.063 0.000 0.292 60 Y C 1.874 177.538 175.900 -0.394 0.000 1.136 60 Y CA 0.594 58.385 58.100 -0.515 0.000 1.255 60 Y CB -0.369 37.389 38.460 -1.170 0.000 0.991 60 Y HN 0.238 nan 8.280 nan 0.000 0.552 61 L N -0.182 120.993 121.223 -0.081 0.000 2.628 61 L HA 0.110 4.487 4.340 0.062 0.000 0.229 61 L C 0.398 177.227 176.870 -0.067 0.000 1.137 61 L CA -0.005 54.817 54.840 -0.031 0.000 0.909 61 L CB 0.108 42.217 42.059 0.084 0.000 1.137 61 L HN -0.068 nan 8.230 nan 0.000 0.470 62 Q N 0.858 120.601 119.800 -0.095 0.000 2.490 62 Q HA 0.216 4.593 4.340 0.062 0.000 0.226 62 Q C 0.939 176.908 176.000 -0.051 0.000 1.132 62 Q CA 0.129 55.892 55.803 -0.066 0.000 0.928 62 Q CB 0.520 29.209 28.738 -0.080 0.000 1.299 62 Q HN 0.290 nan 8.270 nan 0.000 0.528 63 I N 4.534 125.097 120.570 -0.011 0.000 2.163 63 I HA -0.236 3.971 4.170 0.062 0.000 0.243 63 I C -0.823 175.367 176.117 0.122 0.000 1.085 63 I CA 0.904 62.259 61.300 0.092 0.000 1.347 63 I CB -0.904 37.206 38.000 0.182 0.000 1.044 63 I HN 0.506 nan 8.210 nan 0.000 0.408 64 P HA -0.182 nan 4.420 nan 0.000 0.216 64 P C 1.449 178.770 177.300 0.034 0.000 1.150 64 P CA 1.838 64.972 63.100 0.055 0.000 0.837 64 P CB -0.032 31.686 31.700 0.031 0.000 0.786 65 A N -0.899 121.921 122.820 0.001 0.000 1.898 65 A HA -0.142 4.215 4.320 0.062 0.000 0.216 65 A C 2.188 179.756 177.584 -0.026 0.000 1.181 65 A CA 1.334 53.351 52.037 -0.033 0.000 0.620 65 A CB -1.553 17.398 19.000 -0.081 0.000 0.819 65 A HN 0.113 nan 8.150 nan 0.000 0.442 66 I N -0.403 120.171 120.570 0.007 0.000 2.315 66 I HA -0.211 3.996 4.170 0.062 0.000 0.248 66 I C 2.205 178.345 176.117 0.038 0.000 1.117 66 I CA 1.091 62.417 61.300 0.043 0.000 1.404 66 I CB -0.170 37.911 38.000 0.135 0.000 1.071 66 I HN 0.283 nan 8.210 nan 0.000 0.419 67 I N 0.410 121.025 120.570 0.076 0.000 2.394 67 I HA -0.242 3.965 4.170 0.062 0.000 0.251 67 I C 2.609 178.734 176.117 0.013 0.000 1.136 67 I CA 1.105 62.425 61.300 0.034 0.000 1.425 67 I CB -0.279 37.795 38.000 0.124 0.000 1.079 67 I HN 0.182 nan 8.210 nan 0.000 0.425 68 A N 0.446 123.279 122.820 0.021 0.000 2.014 68 A HA -0.000 4.357 4.320 0.062 0.000 0.218 68 A C 2.501 180.078 177.584 -0.012 0.000 1.163 68 A CA 1.321 53.370 52.037 0.019 0.000 0.652 68 A CB -0.515 18.492 19.000 0.011 0.000 0.808 68 A HN 0.394 nan 8.150 nan 0.000 0.449 69 A N 0.130 122.925 122.820 -0.041 0.000 1.902 69 A HA 0.177 4.534 4.320 0.062 0.000 0.217 69 A C 2.480 180.016 177.584 -0.081 0.000 1.181 69 A CA 1.932 53.936 52.037 -0.056 0.000 0.623 69 A CB -0.948 18.015 19.000 -0.061 0.000 0.818 69 A HN 0.958 nan 8.150 nan 0.000 0.443 70 A N -0.254 122.464 122.820 -0.170 0.000 1.877 70 A HA -0.178 4.179 4.320 0.062 0.000 0.216 70 A C 1.938 179.456 177.584 -0.110 0.000 1.186 70 A CA 1.733 53.578 52.037 -0.320 0.000 0.620 70 A CB -0.562 17.881 19.000 -0.928 0.000 0.822 70 A HN 0.617 nan 8.150 nan 0.000 0.443 71 E N -0.384 119.838 120.200 0.036 0.000 2.077 71 E HA -0.154 4.233 4.350 0.062 0.000 0.193 71 E C 2.129 178.787 176.600 0.098 0.000 0.989 71 E CA 1.726 58.242 56.400 0.193 0.000 0.800 71 E CB -0.328 29.489 29.700 0.195 0.000 0.746 71 E HN 0.637 nan 8.360 nan 0.000 0.452 72 V N -0.562 119.379 119.914 0.045 0.000 2.453 72 V HA -0.153 4.004 4.120 0.062 0.000 0.247 72 V C 2.299 178.407 176.094 0.023 0.000 1.048 72 V CA 1.942 64.259 62.300 0.028 0.000 1.049 72 V CB -1.079 30.751 31.823 0.010 0.000 0.672 72 V HN 0.317 nan 8.190 nan 0.000 0.457 73 T N -2.649 111.912 114.554 0.012 0.000 3.081 73 T HA 0.336 4.723 4.350 0.062 0.000 0.255 73 T C 1.671 176.386 174.700 0.025 0.000 1.113 73 T CA 0.766 62.872 62.100 0.009 0.000 1.082 73 T CB -0.111 68.752 68.868 -0.008 0.000 0.939 73 T HN 1.741 nan 8.240 nan 0.000 0.506 74 G N 1.574 110.406 108.800 0.052 0.000 2.198 74 G HA2 -0.010 3.987 3.960 0.062 0.000 0.257 74 G HA3 -0.010 3.987 3.960 0.062 0.000 0.257 74 G C 0.221 175.171 174.900 0.084 0.000 1.042 74 G CA -0.102 45.049 45.100 0.085 0.000 0.791 74 G HN 1.176 nan 8.290 nan 0.000 0.502 75 A N -0.270 122.576 122.820 0.043 0.000 2.462 75 A HA 0.666 5.023 4.320 0.062 0.000 0.243 75 A C 1.607 179.272 177.584 0.135 0.000 1.076 75 A CA 1.355 53.402 52.037 0.017 0.000 0.773 75 A CB 0.338 19.278 19.000 -0.100 0.000 1.010 75 A HN 1.581 nan 8.150 nan 0.000 0.493 76 T N -1.064 113.571 114.554 0.134 0.000 3.037 76 T HA 0.540 4.927 4.350 0.062 0.000 0.251 76 T C 0.520 175.345 174.700 0.209 0.000 1.079 76 T CA 0.734 62.959 62.100 0.208 0.000 1.067 76 T CB -0.053 68.881 68.868 0.110 0.000 0.948 76 T HN 1.647 nan 8.240 nan 0.000 0.496 77 A N 0.377 123.258 122.820 0.101 0.000 2.594 77 A HA 0.799 5.156 4.320 0.062 0.000 0.291 77 A C -1.692 175.893 177.584 0.000 0.000 1.105 77 A CA -1.020 51.055 52.037 0.064 0.000 0.694 77 A CB 1.263 20.282 19.000 0.033 0.000 1.291 77 A HN 0.379 nan 8.150 nan 0.000 0.410 78 I N 1.503 122.072 120.570 -0.002 0.000 2.478 78 I HA 0.286 4.492 4.170 0.062 0.000 0.287 78 I C -1.045 175.059 176.117 -0.022 0.000 1.042 78 I CA -0.447 60.861 61.300 0.014 0.000 1.067 78 I CB 1.954 39.974 38.000 0.034 0.000 1.233 78 I HN 0.728 nan 8.210 nan 0.000 0.431 79 H N 8.566 127.597 119.070 -0.065 0.000 2.519 79 H HA 0.369 4.961 4.556 0.060 0.000 0.316 79 H C -2.085 173.219 175.328 -0.040 0.000 1.065 79 H CA -2.185 53.789 56.048 -0.124 0.000 1.264 79 H CB 2.190 31.885 29.762 -0.111 0.000 1.413 79 H HN 0.312 nan 8.280 nan 0.000 0.465 80 P HA 0.108 nan 4.420 nan 0.000 0.245 80 P C 0.744 178.156 177.300 0.187 0.000 1.203 80 P CA 0.998 64.264 63.100 0.277 0.000 0.792 80 P CB 0.986 32.900 31.700 0.357 0.000 0.997 81 G N 1.004 109.940 108.800 0.228 0.000 2.547 81 G HA2 -0.239 3.758 3.960 0.062 0.000 0.271 81 G HA3 -0.239 3.758 3.960 0.062 0.000 0.271 81 G C -0.739 174.180 174.900 0.033 0.000 1.209 81 G CA 0.255 45.322 45.100 -0.055 0.000 0.959 81 G HN 0.437 nan 8.290 nan 0.000 0.563 82 Y N -0.762 119.552 120.300 0.023 0.000 2.509 82 Y HA 0.703 5.289 4.550 0.060 0.000 0.341 82 Y C 0.920 176.785 175.900 -0.059 0.000 1.038 82 Y CA -0.496 57.607 58.100 0.005 0.000 1.089 82 Y CB 1.037 39.490 38.460 -0.012 0.000 1.241 82 Y HN 2.631 nan 8.280 nan 0.000 0.468 83 G N 1.747 110.645 108.800 0.164 0.000 2.697 83 G HA2 -0.238 3.758 3.960 0.062 0.000 0.240 83 G HA3 -0.238 3.758 3.960 0.062 0.000 0.240 83 G C 0.048 174.908 174.900 -0.067 0.000 1.346 83 G CA 0.259 45.323 45.100 -0.059 0.000 0.887 83 G HN 1.295 nan 8.290 nan 0.000 0.569 84 F N -2.008 117.961 119.950 0.032 0.000 2.784 84 F HA -0.334 4.230 4.527 0.061 0.000 0.231 84 F C 2.231 178.022 175.800 -0.015 0.000 1.467 84 F CA 2.238 60.233 58.000 -0.008 0.000 1.913 84 F CB -1.153 37.811 39.000 -0.060 0.000 0.488 84 F HN 0.460 nan 8.300 nan 0.000 0.282 85 L N 0.096 121.405 121.223 0.143 0.000 2.741 85 L HA 0.343 4.720 4.340 0.062 0.000 0.237 85 L C 1.776 178.796 176.870 0.250 0.000 1.178 85 L CA 0.372 55.219 54.840 0.011 0.000 0.973 85 L CB -0.238 41.457 42.059 -0.607 0.000 1.255 85 L HN 0.536 nan 8.230 nan 0.000 0.498 86 A N 0.536 123.511 122.820 0.259 0.000 1.933 86 A HA -0.142 4.215 4.320 0.062 0.000 0.218 86 A C 1.574 179.362 177.584 0.340 0.000 1.175 86 A CA 1.416 53.648 52.037 0.325 0.000 0.628 86 A CB -0.095 19.039 19.000 0.223 0.000 0.814 86 A HN 0.502 nan 8.150 nan 0.000 0.444 87 E N -0.365 119.977 120.200 0.235 0.000 2.989 87 E HA 0.099 4.486 4.350 0.062 0.000 0.207 87 E C -0.643 176.046 176.600 0.149 0.000 0.989 87 E CA -0.357 56.156 56.400 0.187 0.000 1.186 87 E CB 0.229 30.012 29.700 0.139 0.000 1.141 87 E HN 0.391 nan 8.360 nan 0.000 0.454 88 N N 1.075 119.880 118.700 0.174 0.000 2.462 88 N HA 0.164 4.941 4.740 0.062 0.000 0.242 88 N C 0.481 176.055 175.510 0.107 0.000 1.010 88 N CA 0.020 53.154 53.050 0.140 0.000 0.939 88 N CB 1.432 40.005 38.487 0.143 0.000 1.127 88 N HN 0.161 nan 8.380 nan 0.000 0.509 89 A N 3.604 126.454 122.820 0.051 0.000 2.015 89 A HA -0.103 4.254 4.320 0.062 0.000 0.219 89 A C 1.405 178.970 177.584 -0.033 0.000 1.163 89 A CA 1.179 53.205 52.037 -0.018 0.000 0.646 89 A CB -0.029 18.968 19.000 -0.006 0.000 0.806 89 A HN 0.639 nan 8.150 nan 0.000 0.448 90 D N -0.913 119.503 120.400 0.028 0.000 2.117 90 D HA -0.119 4.558 4.640 0.062 0.000 0.198 90 D C 1.549 177.885 176.300 0.059 0.000 0.982 90 D CA 1.009 55.030 54.000 0.035 0.000 0.828 90 D CB -0.441 40.396 40.800 0.062 0.000 0.967 90 D HN 0.550 nan 8.370 nan 0.000 0.464 91 F N 1.489 121.397 119.950 -0.071 0.000 2.046 91 F HA -0.269 4.294 4.527 0.061 0.000 0.297 91 F C 2.290 177.970 175.800 -0.201 0.000 1.123 91 F CA 1.716 59.669 58.000 -0.078 0.000 1.199 91 F CB -0.048 38.939 39.000 -0.021 0.000 0.972 91 F HN -0.027 nan 8.300 nan 0.000 0.474 92 A N -0.050 122.474 122.820 -0.494 0.000 1.873 92 A HA -0.327 4.030 4.320 0.062 0.000 0.218 92 A C 2.045 179.331 177.584 -0.496 0.000 1.193 92 A CA 2.152 53.619 52.037 -0.949 0.000 0.629 92 A CB -1.221 17.140 19.000 -1.065 0.000 0.826 92 A HN 0.603 nan 8.150 nan 0.000 0.447 93 E N -0.618 119.411 120.200 -0.285 0.000 2.077 93 E HA -0.231 4.156 4.350 0.062 0.000 0.193 93 E C 2.264 178.788 176.600 -0.127 0.000 0.989 93 E CA 1.445 57.746 56.400 -0.165 0.000 0.800 93 E CB -0.153 29.488 29.700 -0.099 0.000 0.746 93 E HN 0.727 nan 8.360 nan 0.000 0.452 94 Q N -0.125 119.608 119.800 -0.112 0.000 2.050 94 Q HA -0.183 4.194 4.340 0.062 0.000 0.202 94 Q C 2.535 178.497 176.000 -0.063 0.000 0.980 94 Q CA 1.718 57.487 55.803 -0.057 0.000 0.840 94 Q CB -0.322 28.421 28.738 0.009 0.000 0.898 94 Q HN 0.502 nan 8.270 nan 0.000 0.424 95 I N -0.632 119.841 120.570 -0.161 0.000 2.252 95 I HA -0.182 4.025 4.170 0.062 0.000 0.245 95 I C 1.811 177.950 176.117 0.036 0.000 1.102 95 I CA 1.614 62.892 61.300 -0.036 0.000 1.385 95 I CB -0.361 37.510 38.000 -0.214 0.000 1.064 95 I HN -0.055 nan 8.210 nan 0.000 0.414 96 E N 1.134 121.295 120.200 -0.066 0.000 2.150 96 E HA -0.216 4.171 4.350 0.062 0.000 0.193 96 E C 2.312 178.866 176.600 -0.077 0.000 0.985 96 E CA 1.012 57.377 56.400 -0.058 0.000 0.814 96 E CB -0.404 29.251 29.700 -0.075 0.000 0.752 96 E HN 0.614 nan 8.360 nan 0.000 0.466 97 R N 0.702 121.159 120.500 -0.071 0.000 2.152 97 R HA -0.042 4.335 4.340 0.062 0.000 0.232 97 R C 1.701 177.947 176.300 -0.090 0.000 1.117 97 R CA 1.280 57.339 56.100 -0.068 0.000 0.981 97 R CB 0.110 30.381 30.300 -0.047 0.000 0.870 97 R HN -0.052 nan 8.270 nan 0.000 0.451 98 S N -0.924 114.719 115.700 -0.095 0.000 2.593 98 S HA 0.165 4.672 4.470 0.062 0.000 0.217 98 S C 0.886 175.172 174.600 -0.522 0.000 0.966 98 S CA 0.512 58.599 58.200 -0.189 0.000 0.914 98 S CB 1.091 64.301 63.200 0.016 0.000 0.776 98 S HN 0.663 nan 8.310 nan 0.000 0.523 99 G N 1.059 109.624 108.800 -0.391 0.000 2.132 99 G HA2 -0.232 3.765 3.960 0.062 0.000 0.234 99 G HA3 -0.232 3.765 3.960 0.062 0.000 0.234 99 G C -0.125 174.495 174.900 -0.466 0.000 0.989 99 G CA -0.373 44.486 45.100 -0.401 0.000 0.676 99 G HN 0.392 nan 8.290 nan 0.000 0.522 100 F N 0.599 120.529 119.950 -0.033 0.000 2.408 100 F HA 0.701 5.265 4.527 0.061 0.000 0.325 100 F C 1.085 176.874 175.800 -0.017 0.000 1.082 100 F CA -0.537 57.449 58.000 -0.024 0.000 1.032 100 F CB 1.119 40.103 39.000 -0.027 0.000 1.259 100 F HN -0.072 nan 8.300 nan 0.000 0.503 101 T N 2.005 116.683 114.554 0.207 0.000 2.845 101 T HA 0.301 4.688 4.350 0.062 0.000 0.288 101 T C -1.050 173.734 174.700 0.140 0.000 0.980 101 T CA -0.256 61.915 62.100 0.119 0.000 1.071 101 T CB 0.284 69.189 68.868 0.061 0.000 0.941 101 T HN 0.372 nan 8.240 nan 0.000 0.487 102 F N 3.372 123.285 119.950 -0.061 0.000 2.415 102 F HA 0.472 5.037 4.527 0.063 0.000 0.348 102 F C 0.026 175.754 175.800 -0.120 0.000 1.119 102 F CA -0.896 57.041 58.000 -0.104 0.000 1.069 102 F CB 0.860 39.786 39.000 -0.124 0.000 1.124 102 F HN 0.217 nan 8.300 nan 0.000 0.472 103 V N 6.885 126.397 119.914 -0.669 0.000 2.223 103 V HA 0.571 4.728 4.120 0.062 0.000 0.249 103 V C 0.448 175.992 176.094 -0.917 0.000 1.233 103 V CA 0.553 62.456 62.300 -0.662 0.000 1.131 103 V CB -0.910 30.503 31.823 -0.683 0.000 1.298 103 V HN 0.991 nan 8.190 nan 0.000 0.498 104 G N 5.104 113.539 108.800 -0.608 0.000 2.321 104 G HA2 0.423 4.420 3.960 0.062 0.000 0.296 104 G HA3 0.423 4.420 3.960 0.062 0.000 0.296 104 G C -3.432 171.418 174.900 -0.083 0.000 1.287 104 G CA -0.698 44.184 45.100 -0.365 0.000 0.846 104 G HN 0.269 nan 8.290 nan 0.000 0.508 105 P HA 0.295 nan 4.420 nan 0.000 0.275 105 P C 0.673 177.967 177.300 -0.009 0.000 1.266 105 P CA 0.066 63.025 63.100 -0.235 0.000 0.793 105 P CB 0.101 31.499 31.700 -0.504 0.000 1.074 106 T N -3.054 111.453 114.554 -0.078 0.000 2.903 106 T HA 0.209 4.596 4.350 0.062 0.000 0.314 106 T C 1.586 176.253 174.700 -0.054 0.000 1.078 106 T CA 0.076 62.147 62.100 -0.048 0.000 1.114 106 T CB 0.031 68.869 68.868 -0.050 0.000 0.987 106 T HN 0.461 nan 8.240 nan 0.000 0.548 107 A N 1.585 124.348 122.820 -0.095 0.000 1.917 107 A HA -0.138 4.218 4.320 0.062 0.000 0.219 107 A C 2.363 179.920 177.584 -0.044 0.000 1.182 107 A CA 1.470 53.445 52.037 -0.104 0.000 0.633 107 A CB -0.773 18.151 19.000 -0.128 0.000 0.819 107 A HN 0.871 nan 8.150 nan 0.000 0.448 108 E N -0.275 119.906 120.200 -0.032 0.000 2.077 108 E HA -0.110 4.277 4.350 0.062 0.000 0.193 108 E C 2.206 178.812 176.600 0.010 0.000 0.989 108 E CA 1.257 57.651 56.400 -0.010 0.000 0.800 108 E CB -0.664 29.031 29.700 -0.009 0.000 0.746 108 E HN 0.383 nan 8.360 nan 0.000 0.452 109 V N 1.363 121.284 119.914 0.013 0.000 2.407 109 V HA -0.224 3.933 4.120 0.062 0.000 0.248 109 V C 2.374 178.512 176.094 0.073 0.000 1.055 109 V CA 1.278 63.609 62.300 0.051 0.000 1.049 109 V CB -0.418 31.430 31.823 0.043 0.000 0.662 109 V HN 0.211 nan 8.190 nan 0.000 0.455 110 I N -0.518 120.084 120.570 0.054 0.000 2.264 110 I HA -0.264 3.943 4.170 0.062 0.000 0.248 110 I C 2.743 178.892 176.117 0.055 0.000 1.111 110 I CA 1.624 62.967 61.300 0.072 0.000 1.382 110 I CB -0.414 37.623 38.000 0.061 0.000 1.060 110 I HN 0.236 nan 8.210 nan 0.000 0.418 111 R N 0.103 120.623 120.500 0.033 0.000 2.062 111 R HA -0.129 4.248 4.340 0.062 0.000 0.229 111 R C 2.325 178.641 176.300 0.027 0.000 1.128 111 R CA 1.070 57.186 56.100 0.027 0.000 0.960 111 R CB -0.568 29.741 30.300 0.015 0.000 0.855 111 R HN 0.211 nan 8.270 nan 0.000 0.432 112 L N 0.772 122.013 121.223 0.030 0.000 1.990 112 L HA -0.202 4.175 4.340 0.062 0.000 0.213 112 L C 2.089 178.980 176.870 0.035 0.000 1.072 112 L CA 1.891 56.748 54.840 0.029 0.000 0.755 112 L CB -0.189 41.891 42.059 0.036 0.000 0.889 112 L HN 0.146 nan 8.230 nan 0.000 0.432 113 M N -1.292 118.341 119.600 0.055 0.000 2.476 113 M HA 0.120 4.637 4.480 0.062 0.000 0.262 113 M C 2.194 178.523 176.300 0.047 0.000 1.111 113 M CA 1.082 56.421 55.300 0.065 0.000 1.127 113 M CB -1.726 30.921 32.600 0.078 0.000 1.376 113 M HN 0.396 nan 8.290 nan 0.000 0.465 114 G N 0.014 108.838 108.800 0.041 0.000 2.422 114 G HA2 -0.149 3.848 3.960 0.062 0.000 0.218 114 G HA3 -0.149 3.848 3.960 0.062 0.000 0.218 114 G C 0.554 175.455 174.900 0.002 0.000 1.140 114 G CA 0.229 45.345 45.100 0.027 0.000 0.775 114 G HN 0.395 nan 8.290 nan 0.000 0.545 115 D N 0.211 120.612 120.400 0.001 0.000 2.336 115 D HA 0.185 4.862 4.640 0.062 0.000 0.249 115 D C 1.111 177.384 176.300 -0.044 0.000 1.213 115 D CA -0.174 53.814 54.000 -0.019 0.000 0.870 115 D CB 0.950 41.743 40.800 -0.012 0.000 1.076 115 D HN 0.110 nan 8.370 nan 0.000 0.483 116 K N 2.143 122.498 120.400 -0.074 0.000 2.365 116 K HA -0.012 4.345 4.320 0.062 0.000 0.199 116 K C 1.738 178.142 176.600 -0.327 0.000 1.045 116 K CA 0.318 56.527 56.287 -0.130 0.000 0.962 116 K CB 0.505 32.969 32.500 -0.060 0.000 0.759 116 K HN 0.278 nan 8.250 nan 0.000 0.469 117 V N 0.947 120.658 119.914 -0.339 0.000 2.407 117 V HA -0.206 3.951 4.120 0.062 0.000 0.245 117 V C 2.317 178.310 176.094 -0.168 0.000 1.041 117 V CA 2.124 64.211 62.300 -0.356 0.000 1.040 117 V CB -0.130 31.555 31.823 -0.230 0.000 0.671 117 V HN 0.401 nan 8.190 nan 0.000 0.455 118 S N 0.837 116.480 115.700 -0.095 0.000 2.436 118 S HA -0.005 4.502 4.470 0.062 0.000 0.228 118 S C 2.081 176.660 174.600 -0.035 0.000 1.014 118 S CA 1.021 59.191 58.200 -0.051 0.000 0.950 118 S CB -0.272 62.911 63.200 -0.028 0.000 0.784 118 S HN 0.502 nan 8.310 nan 0.000 0.504 119 A N 2.369 125.182 122.820 -0.012 0.000 1.865 119 A HA -0.091 4.266 4.320 0.062 0.000 0.217 119 A C 2.267 179.864 177.584 0.022 0.000 1.191 119 A CA 1.792 53.856 52.037 0.044 0.000 0.623 119 A CB -0.828 18.264 19.000 0.152 0.000 0.826 119 A HN 0.556 nan 8.150 nan 0.000 0.444 120 K N -0.812 119.638 120.400 0.084 0.000 2.032 120 K HA -0.245 4.112 4.320 0.062 0.000 0.209 120 K C 1.838 178.415 176.600 -0.040 0.000 1.048 120 K CA 1.946 58.287 56.287 0.090 0.000 0.927 120 K CB -0.260 32.255 32.500 0.026 0.000 0.712 120 K HN 0.582 nan 8.250 nan 0.000 0.441 121 D N -0.530 119.840 120.400 -0.050 0.000 2.144 121 D HA -0.110 4.567 4.640 0.062 0.000 0.199 121 D C 1.608 177.870 176.300 -0.062 0.000 0.984 121 D CA 1.183 55.154 54.000 -0.048 0.000 0.834 121 D CB 0.083 40.858 40.800 -0.041 0.000 0.955 121 D HN 0.292 nan 8.370 nan 0.000 0.465 122 A N -0.051 122.724 122.820 -0.075 0.000 1.969 122 A HA -0.111 4.246 4.320 0.062 0.000 0.218 122 A C 2.069 179.577 177.584 -0.127 0.000 1.169 122 A CA 1.007 52.998 52.037 -0.077 0.000 0.635 122 A CB -0.386 18.581 19.000 -0.055 0.000 0.810 122 A HN 0.223 nan 8.150 nan 0.000 0.445 123 M N -0.236 119.225 119.600 -0.232 0.000 2.254 123 M HA -0.039 4.478 4.480 0.062 0.000 0.265 123 M C 1.844 178.037 176.300 -0.179 0.000 1.066 123 M CA 1.278 56.380 55.300 -0.330 0.000 1.123 123 M CB -1.035 31.107 32.600 -0.764 0.000 1.388 123 M HN 0.393 nan 8.290 nan 0.000 0.425 124 K N -0.185 120.149 120.400 -0.111 0.000 2.057 124 K HA -0.104 4.253 4.320 0.062 0.000 0.207 124 K C 2.134 178.706 176.600 -0.046 0.000 1.049 124 K CA 1.070 57.327 56.287 -0.051 0.000 0.931 124 K CB -0.081 32.406 32.500 -0.022 0.000 0.714 124 K HN 0.322 nan 8.250 nan 0.000 0.440 125 R N 0.162 120.631 120.500 -0.051 0.000 2.115 125 R HA -0.039 4.338 4.340 0.062 0.000 0.230 125 R C 2.021 178.295 176.300 -0.043 0.000 1.111 125 R CA 1.055 57.132 56.100 -0.038 0.000 0.976 125 R CB -0.138 30.143 30.300 -0.032 0.000 0.870 125 R HN 0.126 nan 8.270 nan 0.000 0.445 126 A N 0.227 123.010 122.820 -0.063 0.000 2.235 126 A HA 0.165 4.522 4.320 0.062 0.000 0.208 126 A C 1.318 178.860 177.584 -0.070 0.000 1.172 126 A CA 0.734 52.731 52.037 -0.066 0.000 0.786 126 A CB -0.218 18.730 19.000 -0.087 0.000 0.804 126 A HN 0.443 nan 8.150 nan 0.000 0.479 127 G N -1.159 107.605 108.800 -0.060 0.000 2.198 127 G HA2 -0.185 3.812 3.960 0.062 0.000 0.260 127 G HA3 -0.185 3.812 3.960 0.062 0.000 0.260 127 G C 0.066 174.932 174.900 -0.057 0.000 1.025 127 G CA 0.273 45.344 45.100 -0.049 0.000 0.769 127 G HN 0.765 nan 8.290 nan 0.000 0.507 128 V N 2.512 122.384 119.914 -0.070 0.000 2.432 128 V HA 0.462 4.619 4.120 0.062 0.000 0.275 128 V C -0.995 175.122 176.094 0.038 0.000 1.043 128 V CA -1.402 60.874 62.300 -0.040 0.000 0.925 128 V CB 1.574 33.330 31.823 -0.112 0.000 0.985 128 V HN 0.285 nan 8.190 nan 0.000 0.466 129 P HA 0.214 nan 4.420 nan 0.000 0.271 129 P C -0.375 177.091 177.300 0.278 0.000 1.218 129 P CA 0.030 63.210 63.100 0.132 0.000 0.780 129 P CB 0.960 32.676 31.700 0.027 0.000 0.901 130 T N 1.102 115.835 114.554 0.298 0.000 2.907 130 T HA 0.270 4.657 4.350 0.062 0.000 0.292 130 T C -0.381 174.555 174.700 0.393 0.000 1.043 130 T CA -0.557 61.752 62.100 0.348 0.000 1.003 130 T CB 1.148 70.151 68.868 0.227 0.000 1.084 130 T HN 0.064 nan 8.240 nan 0.000 0.483 131 V N 5.392 125.489 119.914 0.305 0.000 2.529 131 V HA 0.162 4.319 4.120 0.062 0.000 0.292 131 V C -1.942 174.193 176.094 0.069 0.000 1.028 131 V CA -1.220 61.152 62.300 0.119 0.000 1.074 131 V CB 0.185 32.043 31.823 0.058 0.000 0.958 131 V HN 0.735 nan 8.190 nan 0.000 0.481 132 P HA 0.309 nan 4.420 nan 0.000 0.264 132 P C 0.411 177.713 177.300 0.002 0.000 1.183 132 P CA 0.799 63.897 63.100 -0.003 0.000 0.763 132 P CB 0.545 32.210 31.700 -0.058 0.000 0.807 133 G N 0.943 109.757 108.800 0.023 0.000 2.393 133 G HA2 0.368 4.365 3.960 0.062 0.000 0.264 133 G HA3 0.368 4.365 3.960 0.062 0.000 0.264 133 G C -0.960 173.961 174.900 0.036 0.000 1.221 133 G CA -0.312 44.805 45.100 0.028 0.000 0.912 133 G HN 0.530 nan 8.290 nan 0.000 0.483 134 S N -0.489 115.245 115.700 0.057 0.000 2.549 134 S HA 0.392 4.899 4.470 0.062 0.000 0.279 134 S C -0.307 174.324 174.600 0.052 0.000 1.321 134 S CA 0.186 58.418 58.200 0.053 0.000 1.054 134 S CB 1.568 64.809 63.200 0.069 0.000 0.899 134 S HN 0.614 nan 8.310 nan 0.000 0.497 135 D N 2.213 122.632 120.400 0.033 0.000 2.517 135 D HA 0.500 5.177 4.640 0.062 0.000 0.220 135 D C 0.896 177.205 176.300 0.014 0.000 1.158 135 D CA 1.344 55.357 54.000 0.021 0.000 0.992 135 D CB -0.665 40.145 40.800 0.017 0.000 1.058 135 D HN 1.037 nan 8.370 nan 0.000 0.516 136 G N 3.167 111.970 108.800 0.005 0.000 2.428 136 G HA2 -0.154 3.843 3.960 0.062 0.000 0.202 136 G HA3 -0.154 3.843 3.960 0.062 0.000 0.202 136 G C -2.640 172.280 174.900 0.033 0.000 1.247 136 G CA -0.614 44.485 45.100 -0.002 0.000 1.020 136 G HN 0.387 nan 8.290 nan 0.000 0.529 137 P HA 0.489 nan 4.420 nan 0.000 0.274 137 P C -0.419 176.926 177.300 0.075 0.000 1.246 137 P CA -0.431 62.719 63.100 0.083 0.000 0.795 137 P CB 0.944 32.681 31.700 0.061 0.000 1.006 138 L N 3.246 124.517 121.223 0.080 0.000 2.281 138 L HA 0.416 4.793 4.340 0.062 0.000 0.285 138 L C -2.235 174.658 176.870 0.039 0.000 1.074 138 L CA -2.173 52.696 54.840 0.048 0.000 0.817 138 L CB 0.139 42.217 42.059 0.031 0.000 1.168 138 L HN 0.239 nan 8.230 nan 0.000 0.434 139 P HA 0.177 nan 4.420 nan 0.000 0.277 139 P C -0.123 177.193 177.300 0.026 0.000 1.240 139 P CA -0.300 62.817 63.100 0.028 0.000 0.798 139 P CB 0.805 32.520 31.700 0.025 0.000 0.979 140 E N -0.073 120.142 120.200 0.025 0.000 2.106 140 E HA -0.152 4.235 4.350 0.062 0.000 0.192 140 E C 0.177 176.790 176.600 0.022 0.000 0.984 140 E CA 0.686 57.100 56.400 0.023 0.000 0.806 140 E CB -0.282 29.431 29.700 0.022 0.000 0.750 140 E HN 0.590 nan 8.360 nan 0.000 0.458 141 D N 1.342 121.755 120.400 0.021 0.000 2.662 141 D HA -0.114 4.563 4.640 0.062 0.000 0.233 141 D C 0.766 177.079 176.300 0.022 0.000 1.129 141 D CA 0.497 54.509 54.000 0.020 0.000 0.851 141 D CB 0.592 41.403 40.800 0.019 0.000 1.152 141 D HN 0.050 nan 8.370 nan 0.000 0.507 142 E N 2.836 123.048 120.200 0.021 0.000 2.051 142 E HA -0.212 4.175 4.350 0.062 0.000 0.192 142 E C 1.520 178.136 176.600 0.026 0.000 0.991 142 E CA 1.010 57.424 56.400 0.024 0.000 0.799 142 E CB 0.068 29.781 29.700 0.021 0.000 0.748 142 E HN 0.663 nan 8.360 nan 0.000 0.449 143 E N 0.057 120.271 120.200 0.023 0.000 2.058 143 E HA -0.159 4.228 4.350 0.062 0.000 0.194 143 E C 2.146 178.762 176.600 0.026 0.000 0.997 143 E CA 1.720 58.134 56.400 0.023 0.000 0.801 143 E CB 0.003 29.714 29.700 0.019 0.000 0.746 143 E HN 0.191 nan 8.360 nan 0.000 0.450 144 T N 0.673 115.241 114.554 0.024 0.000 2.770 144 T HA -0.085 4.302 4.350 0.062 0.000 0.263 144 T C 2.010 176.726 174.700 0.027 0.000 1.039 144 T CA 1.018 63.132 62.100 0.024 0.000 1.142 144 T CB -0.256 68.625 68.868 0.021 0.000 0.868 144 T HN 0.233 nan 8.240 nan 0.000 0.435 145 A N 1.572 124.409 122.820 0.028 0.000 1.883 145 A HA -0.051 4.306 4.320 0.062 0.000 0.217 145 A C 2.318 179.926 177.584 0.040 0.000 1.186 145 A CA 1.410 53.465 52.037 0.029 0.000 0.624 145 A CB -1.022 17.996 19.000 0.029 0.000 0.822 145 A HN 0.465 nan 8.150 nan 0.000 0.444 146 L N -0.971 120.283 121.223 0.052 0.000 2.083 146 L HA -0.184 4.193 4.340 0.062 0.000 0.209 146 L C 3.073 179.990 176.870 0.079 0.000 1.083 146 L CA 1.015 55.902 54.840 0.079 0.000 0.752 146 L CB -0.478 41.620 42.059 0.065 0.000 0.899 146 L HN 0.456 nan 8.230 nan 0.000 0.433 147 A N 0.198 123.050 122.820 0.052 0.000 1.898 147 A HA -0.144 4.213 4.320 0.062 0.000 0.216 147 A C 2.218 179.824 177.584 0.038 0.000 1.181 147 A CA 1.287 53.351 52.037 0.045 0.000 0.620 147 A CB -0.587 18.433 19.000 0.032 0.000 0.819 147 A HN 0.310 nan 8.150 nan 0.000 0.442 148 I N -0.083 120.502 120.570 0.026 0.000 2.163 148 I HA -0.329 3.878 4.170 0.062 0.000 0.243 148 I C 3.000 179.108 176.117 -0.014 0.000 1.085 148 I CA 1.200 62.505 61.300 0.009 0.000 1.347 148 I CB -0.352 37.651 38.000 0.006 0.000 1.044 148 I HN 0.368 nan 8.210 nan 0.000 0.408 149 A N 0.438 123.244 122.820 -0.024 0.000 1.908 149 A HA -0.258 4.099 4.320 0.062 0.000 0.218 149 A C 2.429 179.978 177.584 -0.059 0.000 1.181 149 A CA 1.767 53.727 52.037 -0.130 0.000 0.627 149 A CB -0.665 18.264 19.000 -0.118 0.000 0.818 149 A HN 0.325 nan 8.150 nan 0.000 0.445 150 R N -0.750 119.817 120.500 0.112 0.000 2.096 150 R HA -0.135 4.242 4.340 0.062 0.000 0.235 150 R C 2.251 178.597 176.300 0.078 0.000 1.127 150 R CA 1.545 57.742 56.100 0.161 0.000 0.968 150 R CB -0.178 30.198 30.300 0.127 0.000 0.861 150 R HN 0.721 nan 8.270 nan 0.000 0.440 151 E N -0.228 119.993 120.200 0.036 0.000 2.107 151 E HA -0.115 4.272 4.350 0.062 0.000 0.191 151 E C 1.825 178.426 176.600 0.002 0.000 0.982 151 E CA 0.958 57.370 56.400 0.020 0.000 0.809 151 E CB 0.291 30.000 29.700 0.015 0.000 0.756 151 E HN 0.157 nan 8.360 nan 0.000 0.459 152 V N 0.229 120.126 119.914 -0.027 0.000 2.307 152 V HA -0.039 4.118 4.120 0.062 0.000 0.245 152 V C 1.118 177.182 176.094 -0.050 0.000 1.045 152 V CA 1.301 63.569 62.300 -0.053 0.000 1.024 152 V CB -0.602 31.163 31.823 -0.098 0.000 0.651 152 V HN 0.525 nan 8.190 nan 0.000 0.449 153 G N -1.597 107.173 108.800 -0.051 0.000 2.911 153 G HA2 -0.135 3.862 3.960 0.062 0.000 0.686 153 G HA3 -0.135 3.862 3.960 0.062 0.000 0.686 153 G C -0.916 173.965 174.900 -0.032 0.000 1.136 153 G CA -0.803 44.309 45.100 0.021 0.000 0.764 153 G HN 0.192 nan 8.290 nan 0.000 0.626 154 Y N 2.333 122.629 120.300 -0.008 0.000 2.301 154 Y HA 0.554 5.141 4.550 0.062 0.000 0.325 154 Y C -0.699 175.198 175.900 -0.004 0.000 1.203 154 Y CA -0.927 57.161 58.100 -0.019 0.000 1.255 154 Y CB 1.041 39.495 38.460 -0.009 0.000 1.232 154 Y HN 0.566 nan 8.280 nan 0.000 0.501 155 P HA 0.253 nan 4.420 nan 0.000 0.277 155 P C -1.020 176.201 177.300 -0.130 0.000 1.240 155 P CA -0.319 62.745 63.100 -0.059 0.000 0.798 155 P CB 1.426 32.890 31.700 -0.394 0.000 0.979 156 V N 0.045 119.793 119.914 -0.276 0.000 3.103 156 V HA 0.686 4.843 4.120 0.062 0.000 0.318 156 V C -0.287 175.680 176.094 -0.211 0.000 1.114 156 V CA -1.148 60.998 62.300 -0.257 0.000 1.020 156 V CB 1.971 33.535 31.823 -0.431 0.000 1.085 156 V HN 0.582 nan 8.190 nan 0.000 0.446 157 I N 1.380 121.862 120.570 -0.145 0.000 2.498 157 I HA 0.586 4.793 4.170 0.062 0.000 0.290 157 I C -0.963 175.041 176.117 -0.189 0.000 1.032 157 I CA -1.024 60.183 61.300 -0.155 0.000 1.073 157 I CB 1.623 39.600 38.000 -0.039 0.000 1.251 157 I HN 0.702 nan 8.210 nan 0.000 0.426 158 I N 7.621 128.080 120.570 -0.186 0.000 2.365 158 I HA 0.339 4.546 4.170 0.062 0.000 0.291 158 I C -0.378 175.578 176.117 -0.268 0.000 1.004 158 I CA -0.313 60.865 61.300 -0.203 0.000 1.311 158 I CB 0.912 38.839 38.000 -0.122 0.000 1.401 158 I HN 0.434 nan 8.210 nan 0.000 0.491 159 K N 5.041 125.170 120.400 -0.451 0.000 2.427 159 K HA 0.669 5.026 4.320 0.062 0.000 0.252 159 K C -0.888 175.466 176.600 -0.409 0.000 0.931 159 K CA -0.840 55.124 56.287 -0.537 0.000 0.793 159 K CB 2.296 34.231 32.500 -0.941 0.000 1.211 159 K HN 0.656 nan 8.250 nan 0.000 0.426 160 A N 1.772 124.485 122.820 -0.179 0.000 2.492 160 A HA 0.352 4.709 4.320 0.062 0.000 0.254 160 A C 1.245 178.844 177.584 0.025 0.000 1.091 160 A CA 0.336 52.332 52.037 -0.068 0.000 0.768 160 A CB 0.328 19.263 19.000 -0.109 0.000 1.028 160 A HN 0.946 nan 8.150 nan 0.000 0.498 161 A N 3.062 125.976 122.820 0.157 0.000 1.908 161 A HA 0.052 4.409 4.320 0.062 0.000 0.218 161 A C 1.902 179.469 177.584 -0.028 0.000 1.181 161 A CA 1.977 54.103 52.037 0.148 0.000 0.627 161 A CB -0.761 18.296 19.000 0.095 0.000 0.818 161 A HN 1.465 nan 8.150 nan 0.000 0.445 162 G N -0.447 108.279 108.800 -0.124 0.000 3.383 162 G HA2 0.426 4.423 3.960 0.062 0.000 0.251 162 G HA3 0.426 4.423 3.960 0.062 0.000 0.251 162 G C 0.620 175.116 174.900 -0.672 0.000 1.203 162 G CA 0.402 45.372 45.100 -0.217 0.000 0.852 162 G HN 0.710 nan 8.290 nan 0.000 0.531 163 G N -0.830 107.498 108.800 -0.786 0.000 2.569 163 G HA2 0.563 4.560 3.960 0.062 0.000 0.249 163 G HA3 0.563 4.560 3.960 0.062 0.000 0.249 163 G C 0.105 174.691 174.900 -0.522 0.000 1.216 163 G CA 0.257 44.658 45.100 -1.163 0.000 0.845 163 G HN 0.639 nan 8.290 nan 0.000 0.568 164 G N -2.284 106.351 108.800 -0.274 0.000 2.608 164 G HA2 0.572 4.569 3.960 0.062 0.000 0.291 164 G HA3 0.572 4.569 3.960 0.062 0.000 0.291 164 G C 0.544 175.511 174.900 0.111 0.000 1.425 164 G CA 0.277 45.373 45.100 -0.006 0.000 0.787 164 G HN 1.911 nan 8.290 nan 0.000 0.484 165 G N -1.184 107.661 108.800 0.074 0.000 2.337 165 G HA2 0.205 4.202 3.960 0.062 0.000 0.290 165 G HA3 0.205 4.202 3.960 0.062 0.000 0.290 165 G C 1.763 176.716 174.900 0.089 0.000 1.003 165 G CA 1.637 46.780 45.100 0.073 0.000 0.825 165 G HN 2.724 nan 8.290 nan 0.000 0.509 166 G N -1.933 106.914 108.800 0.078 0.000 2.155 166 G HA2 -0.317 3.680 3.960 0.062 0.000 0.257 166 G HA3 -0.317 3.680 3.960 0.062 0.000 0.257 166 G C 0.528 175.518 174.900 0.150 0.000 0.983 166 G CA 1.174 46.338 45.100 0.107 0.000 0.676 166 G HN 0.950 nan 8.290 nan 0.000 0.528 167 R N -0.660 119.942 120.500 0.170 0.000 2.691 167 R HA 0.563 4.940 4.340 0.062 0.000 0.259 167 R C 1.198 177.659 176.300 0.269 0.000 1.048 167 R CA -0.151 56.085 56.100 0.227 0.000 1.086 167 R CB 1.044 31.496 30.300 0.254 0.000 1.166 167 R HN 1.223 nan 8.270 nan 0.000 0.526 168 G N 1.414 110.367 108.800 0.255 0.000 2.256 168 G HA2 -0.256 3.741 3.960 0.062 0.000 0.272 168 G HA3 -0.256 3.741 3.960 0.062 0.000 0.272 168 G C -0.222 174.716 174.900 0.063 0.000 1.076 168 G CA 0.195 45.442 45.100 0.245 0.000 0.882 168 G HN 0.339 nan 8.290 nan 0.000 0.497 169 M N -1.183 118.432 119.600 0.025 0.000 2.518 169 M HA 0.690 5.207 4.480 0.062 0.000 0.300 169 M C 0.020 176.306 176.300 -0.024 0.000 1.175 169 M CA -0.882 54.386 55.300 -0.053 0.000 0.890 169 M CB 2.840 35.367 32.600 -0.121 0.000 1.710 169 M HN 0.214 nan 8.290 nan 0.000 0.453 170 R N 1.188 121.648 120.500 -0.067 0.000 2.548 170 R HA 0.664 5.041 4.340 0.062 0.000 0.280 170 R C -2.088 174.134 176.300 -0.129 0.000 1.061 170 R CA -0.516 55.545 56.100 -0.065 0.000 0.915 170 R CB 2.128 32.404 30.300 -0.040 0.000 1.210 170 R HN 0.591 nan 8.270 nan 0.000 0.442 171 V N 4.522 124.330 119.914 -0.178 0.000 2.481 171 V HA 0.449 4.606 4.120 0.062 0.000 0.286 171 V C -0.369 175.594 176.094 -0.219 0.000 1.042 171 V CA -0.616 61.474 62.300 -0.351 0.000 0.928 171 V CB 1.712 33.116 31.823 -0.698 0.000 0.986 171 V HN 0.471 nan 8.190 nan 0.000 0.462 172 V N 5.248 125.022 119.914 -0.234 0.000 2.444 172 V HA 0.330 4.487 4.120 0.062 0.000 0.294 172 V C -0.281 175.804 176.094 -0.015 0.000 1.022 172 V CA -0.340 61.944 62.300 -0.027 0.000 0.850 172 V CB 1.271 33.138 31.823 0.072 0.000 0.992 172 V HN 0.838 nan 8.190 nan 0.000 0.426 173 Y N 1.668 122.020 120.300 0.087 0.000 2.476 173 Y HA 0.157 4.744 4.550 0.061 0.000 0.283 173 Y C 1.061 177.006 175.900 0.075 0.000 1.109 173 Y CA 0.200 58.365 58.100 0.108 0.000 1.246 173 Y CB 0.608 39.079 38.460 0.018 0.000 1.068 173 Y HN 0.760 nan 8.280 nan 0.000 0.552 174 D N -0.922 119.531 120.400 0.089 0.000 2.645 174 D HA 0.076 4.753 4.640 0.062 0.000 0.228 174 D C 0.387 176.475 176.300 -0.353 0.000 1.148 174 D CA -0.425 53.417 54.000 -0.263 0.000 0.860 174 D CB 1.530 42.242 40.800 -0.146 0.000 1.548 174 D HN 0.169 nan 8.370 nan 0.000 0.460 175 E N 0.473 120.241 120.200 -0.721 0.000 2.219 175 E HA -0.252 4.135 4.350 0.062 0.000 0.198 175 E C 1.437 177.984 176.600 -0.089 0.000 0.998 175 E CA 1.905 58.082 56.400 -0.372 0.000 0.818 175 E CB -0.595 28.900 29.700 -0.341 0.000 0.741 175 E HN 0.395 nan 8.360 nan 0.000 0.477 176 S N -0.095 115.549 115.700 -0.093 0.000 2.474 176 S HA -0.082 4.425 4.470 0.062 0.000 0.235 176 S C 1.407 176.005 174.600 -0.004 0.000 0.997 176 S CA 0.892 59.070 58.200 -0.037 0.000 0.949 176 S CB -0.092 63.083 63.200 -0.041 0.000 0.766 176 S HN 0.203 nan 8.310 nan 0.000 0.517 177 E N 0.270 120.478 120.200 0.014 0.000 2.489 177 E HA 0.287 4.674 4.350 0.062 0.000 0.204 177 E C 1.512 178.144 176.600 0.054 0.000 1.006 177 E CA -0.129 56.290 56.400 0.033 0.000 0.936 177 E CB -0.111 29.611 29.700 0.037 0.000 1.002 177 E HN 0.423 nan 8.360 nan 0.000 0.488 178 L N 1.264 122.539 121.223 0.088 0.000 1.990 178 L HA -0.202 4.175 4.340 0.062 0.000 0.213 178 L C 1.941 178.844 176.870 0.054 0.000 1.072 178 L CA 1.525 56.428 54.840 0.104 0.000 0.755 178 L CB -0.308 41.854 42.059 0.172 0.000 0.889 178 L HN 0.035 nan 8.230 nan 0.000 0.432 179 I N -0.551 120.047 120.570 0.047 0.000 2.202 179 I HA -0.237 3.970 4.170 0.062 0.000 0.242 179 I C 2.494 178.625 176.117 0.023 0.000 1.091 179 I CA 1.307 62.626 61.300 0.032 0.000 1.368 179 I CB -1.264 36.753 38.000 0.028 0.000 1.058 179 I HN 0.290 nan 8.210 nan 0.000 0.410 180 K N 0.969 121.382 120.400 0.022 0.000 2.155 180 K HA -0.008 4.349 4.320 0.062 0.000 0.203 180 K C 2.289 178.897 176.600 0.015 0.000 1.052 180 K CA 1.039 57.336 56.287 0.016 0.000 0.948 180 K CB -0.150 32.358 32.500 0.013 0.000 0.728 180 K HN 0.087 nan 8.250 nan 0.000 0.448 181 S N 0.063 115.774 115.700 0.017 0.000 2.368 181 S HA -0.084 4.423 4.470 0.062 0.000 0.224 181 S C 1.937 176.540 174.600 0.004 0.000 1.029 181 S CA 1.069 59.275 58.200 0.010 0.000 0.988 181 S CB -0.310 62.897 63.200 0.011 0.000 0.838 181 S HN 0.477 nan 8.310 nan 0.000 0.462 182 A N 1.773 124.597 122.820 0.006 0.000 1.873 182 A HA -0.125 4.232 4.320 0.062 0.000 0.215 182 A C 1.994 179.585 177.584 0.012 0.000 1.186 182 A CA 1.860 53.899 52.037 0.003 0.000 0.616 182 A CB -0.576 18.428 19.000 0.006 0.000 0.823 182 A HN 0.474 nan 8.150 nan 0.000 0.442 183 K N -0.817 119.592 120.400 0.015 0.000 2.044 183 K HA -0.190 4.167 4.320 0.062 0.000 0.210 183 K C 1.860 178.470 176.600 0.017 0.000 1.049 183 K CA 1.805 58.102 56.287 0.017 0.000 0.927 183 K CB -0.312 32.197 32.500 0.015 0.000 0.713 183 K HN 0.329 nan 8.250 nan 0.000 0.443 184 L N 0.782 122.013 121.223 0.014 0.000 2.093 184 L HA -0.110 4.267 4.340 0.062 0.000 0.208 184 L C 1.992 178.873 176.870 0.019 0.000 1.085 184 L CA 1.856 56.704 54.840 0.013 0.000 0.755 184 L CB -0.523 41.542 42.059 0.010 0.000 0.904 184 L HN 0.212 nan 8.230 nan 0.000 0.435 185 T N -0.816 113.749 114.554 0.019 0.000 2.777 185 T HA -0.128 4.259 4.350 0.062 0.000 0.266 185 T C 1.990 176.720 174.700 0.050 0.000 1.040 185 T CA 1.220 63.337 62.100 0.029 0.000 1.141 185 T CB -0.177 68.695 68.868 0.007 0.000 0.868 185 T HN 0.319 nan 8.240 nan 0.000 0.444 186 R N 0.717 121.242 120.500 0.042 0.000 2.081 186 R HA -0.075 4.302 4.340 0.062 0.000 0.235 186 R C 2.760 179.093 176.300 0.055 0.000 1.131 186 R CA 1.660 57.792 56.100 0.054 0.000 0.960 186 R CB -0.820 29.506 30.300 0.042 0.000 0.856 186 R HN 0.311 nan 8.270 nan 0.000 0.436 187 T N 1.031 115.607 114.554 0.037 0.000 2.684 187 T HA -0.153 4.234 4.350 0.062 0.000 0.267 187 T C 1.583 176.296 174.700 0.021 0.000 1.036 187 T CA 1.479 63.595 62.100 0.026 0.000 1.148 187 T CB -0.139 68.739 68.868 0.016 0.000 0.863 187 T HN 0.393 nan 8.240 nan 0.000 0.436 188 E N 0.918 121.132 120.200 0.023 0.000 2.150 188 E HA -0.025 4.362 4.350 0.062 0.000 0.193 188 E C 2.487 179.094 176.600 0.012 0.000 0.985 188 E CA 0.848 57.251 56.400 0.005 0.000 0.814 188 E CB -0.178 29.533 29.700 0.017 0.000 0.752 188 E HN 0.473 nan 8.360 nan 0.000 0.466 189 A N 1.178 124.070 122.820 0.119 0.000 1.969 189 A HA -0.050 4.307 4.320 0.062 0.000 0.218 189 A C 2.388 180.089 177.584 0.195 0.000 1.169 189 A CA 1.445 53.658 52.037 0.294 0.000 0.635 189 A CB -0.910 18.268 19.000 0.296 0.000 0.810 189 A HN 0.348 nan 8.150 nan 0.000 0.445 190 G N -0.403 108.453 108.800 0.093 0.000 2.418 190 G HA2 0.002 3.999 3.960 0.062 0.000 0.217 190 G HA3 0.002 3.999 3.960 0.062 0.000 0.217 190 G C 1.703 176.610 174.900 0.013 0.000 1.158 190 G CA 1.450 46.587 45.100 0.061 0.000 0.771 190 G HN 0.745 nan 8.290 nan 0.000 0.545 191 A N 0.910 123.706 122.820 -0.040 0.000 1.874 191 A HA 0.478 4.835 4.320 0.062 0.000 0.214 191 A C 2.770 180.258 177.584 -0.160 0.000 1.189 191 A CA 1.918 53.910 52.037 -0.076 0.000 0.615 191 A CB -0.731 18.226 19.000 -0.072 0.000 0.830 191 A HN 0.722 nan 8.150 nan 0.000 0.443 192 A N -1.461 121.157 122.820 -0.337 0.000 1.969 192 A HA 0.171 4.528 4.320 0.062 0.000 0.218 192 A C 1.570 178.718 177.584 -0.728 0.000 1.169 192 A CA 1.399 53.041 52.037 -0.659 0.000 0.635 192 A CB -0.502 17.841 19.000 -1.094 0.000 0.810 192 A HN 0.561 nan 8.150 nan 0.000 0.445 193 F N -2.394 117.573 119.950 0.029 0.000 2.767 193 F HA 0.404 4.968 4.527 0.062 0.000 0.323 193 F C 1.665 177.485 175.800 0.033 0.000 1.091 193 F CA 0.250 58.270 58.000 0.033 0.000 1.192 193 F CB 0.338 39.360 39.000 0.037 0.000 1.056 193 F HN 0.288 nan 8.300 nan 0.000 0.571 194 G N 1.655 110.538 108.800 0.137 0.000 2.166 194 G HA2 -0.343 3.654 3.960 0.062 0.000 0.260 194 G HA3 -0.343 3.654 3.960 0.062 0.000 0.260 194 G C -0.231 174.737 174.900 0.114 0.000 0.986 194 G CA 0.443 45.603 45.100 0.101 0.000 0.683 194 G HN 0.422 nan 8.290 nan 0.000 0.527 195 N N -0.277 118.519 118.700 0.160 0.000 2.519 195 N HA 0.503 5.280 4.740 0.062 0.000 0.286 195 N C -1.455 174.139 175.510 0.141 0.000 1.079 195 N CA -1.990 51.137 53.050 0.128 0.000 0.878 195 N CB 2.154 40.710 38.487 0.115 0.000 1.375 195 N HN -0.042 nan 8.380 nan 0.000 0.514 196 P HA 0.032 nan 4.420 nan 0.000 0.245 196 P C 0.580 177.932 177.300 0.087 0.000 1.206 196 P CA 0.184 63.340 63.100 0.094 0.000 0.781 196 P CB 0.248 31.987 31.700 0.065 0.000 0.994 197 M N 1.794 121.445 119.600 0.084 0.000 2.248 197 M HA 0.174 4.691 4.480 0.062 0.000 0.345 197 M C -0.362 175.997 176.300 0.099 0.000 1.243 197 M CA 0.185 55.533 55.300 0.081 0.000 1.090 197 M CB 0.519 33.164 32.600 0.074 0.000 1.683 197 M HN -0.222 nan 8.290 nan 0.000 0.450 198 V N 3.753 123.723 119.914 0.093 0.000 3.001 198 V HA 0.768 4.925 4.120 0.062 0.000 0.314 198 V C -1.361 174.822 176.094 0.149 0.000 1.099 198 V CA -0.865 61.484 62.300 0.082 0.000 0.989 198 V CB 1.605 33.429 31.823 0.002 0.000 1.040 198 V HN 0.907 nan 8.190 nan 0.000 0.434 199 Y N 1.699 121.988 120.300 -0.019 0.000 2.633 199 Y HA 0.868 5.455 4.550 0.061 0.000 0.339 199 Y C -1.046 174.835 175.900 -0.031 0.000 1.045 199 Y CA -1.935 56.153 58.100 -0.020 0.000 1.098 199 Y CB 1.849 40.300 38.460 -0.016 0.000 1.296 199 Y HN 0.845 nan 8.280 nan 0.000 0.494 200 L N 1.685 122.942 121.223 0.057 0.000 2.341 200 L HA 0.602 4.979 4.340 0.062 0.000 0.278 200 L C -1.069 175.801 176.870 0.000 0.000 1.005 200 L CA -0.324 54.481 54.840 -0.059 0.000 0.818 200 L CB 1.633 43.659 42.059 -0.055 0.000 1.259 200 L HN 0.888 nan 8.230 nan 0.000 0.418 201 E N 3.380 123.538 120.200 -0.070 0.000 2.336 201 E HA 0.310 4.697 4.350 0.062 0.000 0.267 201 E C -1.301 175.260 176.600 -0.064 0.000 0.906 201 E CA -1.135 55.252 56.400 -0.022 0.000 0.781 201 E CB 2.405 32.113 29.700 0.012 0.000 1.261 201 E HN 0.420 nan 8.360 nan 0.000 0.436 202 K N 1.450 121.810 120.400 -0.066 0.000 2.451 202 K HA 0.014 4.371 4.320 0.062 0.000 0.280 202 K C -0.639 175.949 176.600 -0.020 0.000 1.020 202 K CA 0.031 56.272 56.287 -0.078 0.000 1.008 202 K CB 0.288 32.721 32.500 -0.112 0.000 0.917 202 K HN 0.307 nan 8.250 nan 0.000 0.478 203 F N 6.770 126.625 119.950 -0.158 0.000 2.434 203 F HA 0.172 4.736 4.527 0.062 0.000 0.358 203 F C -0.520 175.239 175.800 -0.068 0.000 1.136 203 F CA -0.628 57.298 58.000 -0.123 0.000 1.157 203 F CB 0.097 38.979 39.000 -0.197 0.000 1.167 203 F HN 0.287 nan 8.300 nan 0.000 0.539 204 L N 6.750 127.716 121.223 -0.429 0.000 2.360 204 L HA 0.150 4.527 4.340 0.062 0.000 0.276 204 L C 1.311 177.852 176.870 -0.548 0.000 1.121 204 L CA -0.054 54.549 54.840 -0.395 0.000 0.845 204 L CB 1.054 42.967 42.059 -0.243 0.000 1.143 204 L HN 0.731 nan 8.230 nan 0.000 0.452 205 T N -1.746 112.596 114.554 -0.353 0.000 3.057 205 T HA -0.018 4.369 4.350 0.062 0.000 0.254 205 T C 0.949 175.677 174.700 0.047 0.000 1.094 205 T CA 0.199 62.165 62.100 -0.223 0.000 1.088 205 T CB -0.080 68.716 68.868 -0.120 0.000 0.934 205 T HN 0.516 nan 8.240 nan 0.000 0.497 206 N N 2.176 120.876 118.700 0.001 0.000 2.571 206 N HA 0.315 5.092 4.740 0.062 0.000 0.298 206 N C -2.994 172.515 175.510 -0.001 0.000 1.671 206 N CA -1.661 51.413 53.050 0.040 0.000 0.900 206 N CB 1.092 39.592 38.487 0.022 0.000 1.365 206 N HN 0.255 nan 8.380 nan 0.000 0.493 207 P HA 0.394 nan 4.420 nan 0.000 0.283 207 P C -0.909 176.402 177.300 0.019 0.000 1.271 207 P CA -0.386 62.702 63.100 -0.020 0.000 0.841 207 P CB 1.751 33.423 31.700 -0.046 0.000 1.122 208 R N -0.301 120.253 120.500 0.091 0.000 2.637 208 R HA 0.374 4.751 4.340 0.062 0.000 0.291 208 R C -0.124 176.267 176.300 0.151 0.000 0.963 208 R CA -0.715 55.459 56.100 0.124 0.000 0.901 208 R CB 0.909 31.293 30.300 0.141 0.000 1.160 208 R HN 0.601 nan 8.270 nan 0.000 0.457 209 H N 1.953 121.073 119.070 0.084 0.000 3.067 209 H HA 0.244 4.836 4.556 0.060 0.000 0.265 209 H C -0.898 174.513 175.328 0.139 0.000 1.234 209 H CA -0.204 55.908 56.048 0.107 0.000 1.452 209 H CB 0.286 30.093 29.762 0.075 0.000 1.527 209 H HN 0.133 nan 8.280 nan 0.000 0.486 210 V N 6.017 126.014 119.914 0.138 0.000 2.513 210 V HA 0.309 4.466 4.120 0.062 0.000 0.299 210 V C -0.351 175.932 176.094 0.315 0.000 1.035 210 V CA -0.706 61.732 62.300 0.230 0.000 0.889 210 V CB 1.615 33.557 31.823 0.199 0.000 0.988 210 V HN 0.886 nan 8.190 nan 0.000 0.440 211 E N 3.142 123.542 120.200 0.334 0.000 2.383 211 E HA 0.753 5.140 4.350 0.062 0.000 0.275 211 E C -1.891 174.924 176.600 0.357 0.000 0.918 211 E CA -0.962 55.669 56.400 0.386 0.000 0.764 211 E CB 2.515 32.397 29.700 0.304 0.000 1.252 211 E HN 0.251 nan 8.360 nan 0.000 0.449 212 V N 1.700 121.872 119.914 0.429 0.000 2.370 212 V HA 0.197 4.354 4.120 0.062 0.000 0.283 212 V C -0.339 175.936 176.094 0.301 0.000 1.023 212 V CA -0.731 61.785 62.300 0.360 0.000 0.857 212 V CB 1.199 33.257 31.823 0.393 0.000 0.985 212 V HN 0.680 nan 8.190 nan 0.000 0.443 213 Q N 4.379 124.292 119.800 0.190 0.000 2.295 213 Q HA 0.527 4.904 4.340 0.062 0.000 0.259 213 Q C -0.647 175.434 176.000 0.134 0.000 0.976 213 Q CA -0.120 55.766 55.803 0.139 0.000 0.923 213 Q CB 1.469 30.266 28.738 0.099 0.000 1.185 213 Q HN 0.768 nan 8.270 nan 0.000 0.410 214 V N 1.982 121.974 119.914 0.131 0.000 3.019 214 V HA 0.763 4.920 4.120 0.062 0.000 0.317 214 V C -0.832 175.314 176.094 0.087 0.000 1.094 214 V CA -1.042 61.332 62.300 0.124 0.000 1.000 214 V CB 1.892 33.835 31.823 0.199 0.000 1.060 214 V HN 0.730 nan 8.190 nan 0.000 0.443 215 L N 2.193 123.469 121.223 0.088 0.000 2.408 215 L HA 0.779 5.156 4.340 0.062 0.000 0.268 215 L C -0.347 176.595 176.870 0.120 0.000 0.986 215 L CA -0.253 54.647 54.840 0.100 0.000 0.820 215 L CB 2.177 44.267 42.059 0.052 0.000 1.303 215 L HN 0.928 nan 8.230 nan 0.000 0.411 216 S N -0.012 115.789 115.700 0.169 0.000 2.547 216 S HA 0.333 4.840 4.470 0.062 0.000 0.281 216 S C -0.255 174.401 174.600 0.094 0.000 1.118 216 S CA -0.660 57.635 58.200 0.159 0.000 0.947 216 S CB 1.411 64.778 63.200 0.279 0.000 1.053 216 S HN 0.761 nan 8.310 nan 0.000 0.482 217 D N 2.467 122.900 120.400 0.055 0.000 2.350 217 D HA 0.200 4.877 4.640 0.062 0.000 0.213 217 D C 1.357 177.661 176.300 0.007 0.000 1.031 217 D CA 0.786 54.798 54.000 0.021 0.000 0.861 217 D CB -0.407 40.401 40.800 0.013 0.000 0.926 217 D HN 1.062 nan 8.370 nan 0.000 0.520 218 G N 0.452 109.263 108.800 0.018 0.000 2.155 218 G HA2 -0.355 3.642 3.960 0.062 0.000 0.257 218 G HA3 -0.355 3.642 3.960 0.062 0.000 0.257 218 G C 0.649 175.553 174.900 0.006 0.000 0.983 218 G CA 0.507 45.610 45.100 0.004 0.000 0.676 218 G HN 0.488 nan 8.290 nan 0.000 0.528 219 Q N -1.220 118.587 119.800 0.012 0.000 2.139 219 Q HA 0.459 4.836 4.340 0.062 0.000 0.219 219 Q C 1.579 177.587 176.000 0.014 0.000 0.805 219 Q CA 0.425 56.233 55.803 0.009 0.000 1.024 219 Q CB 1.161 29.902 28.738 0.004 0.000 1.163 219 Q HN 1.355 nan 8.270 nan 0.000 0.485 220 G N 1.074 109.888 108.800 0.023 0.000 2.192 220 G HA2 -0.158 3.838 3.960 0.062 0.000 0.193 220 G HA3 -0.158 3.838 3.960 0.062 0.000 0.193 220 G C -0.293 174.624 174.900 0.029 0.000 0.999 220 G CA -0.634 44.480 45.100 0.025 0.000 0.659 220 G HN 0.225 nan 8.290 nan 0.000 0.503 221 N N 0.786 119.505 118.700 0.031 0.000 2.321 221 N HA 0.753 5.530 4.740 0.062 0.000 0.299 221 N C -0.307 175.230 175.510 0.045 0.000 1.048 221 N CA 0.478 53.545 53.050 0.029 0.000 0.836 221 N CB 2.130 40.626 38.487 0.016 0.000 1.269 221 N HN 0.913 nan 8.380 nan 0.000 0.486 222 A N 1.587 124.433 122.820 0.044 0.000 2.549 222 A HA 0.783 5.140 4.320 0.062 0.000 0.297 222 A C -0.732 176.870 177.584 0.030 0.000 1.061 222 A CA -0.747 51.327 52.037 0.060 0.000 0.690 222 A CB 1.285 20.342 19.000 0.095 0.000 1.287 222 A HN 0.668 nan 8.150 nan 0.000 0.402 223 I N -0.996 119.583 120.570 0.016 0.000 3.074 223 I HA 0.819 5.026 4.170 0.062 0.000 0.310 223 I C -0.533 175.566 176.117 -0.031 0.000 1.153 223 I CA -1.068 60.200 61.300 -0.053 0.000 0.993 223 I CB 2.188 40.119 38.000 -0.114 0.000 1.237 223 I HN 0.954 nan 8.210 nan 0.000 0.443 224 H N 2.299 121.298 119.070 -0.119 0.000 2.567 224 H HA 0.697 5.290 4.556 0.062 0.000 0.345 224 H C -1.118 174.080 175.328 -0.216 0.000 1.169 224 H CA -1.150 54.782 56.048 -0.193 0.000 1.227 224 H CB 1.872 31.397 29.762 -0.395 0.000 1.607 224 H HN 0.644 nan 8.280 nan 0.000 0.534 225 L N 2.744 123.924 121.223 -0.072 0.000 3.141 225 L HA 0.420 4.797 4.340 0.062 0.000 0.263 225 L C 0.826 177.683 176.870 -0.022 0.000 1.312 225 L CA 0.068 54.858 54.840 -0.083 0.000 1.012 225 L CB -0.041 41.995 42.059 -0.037 0.000 1.408 225 L HN 1.227 nan 8.230 nan 0.000 0.559 226 G N 1.292 110.085 108.800 -0.011 0.000 2.642 226 G HA2 -0.236 3.761 3.960 0.062 0.000 0.231 226 G HA3 -0.236 3.761 3.960 0.062 0.000 0.231 226 G C -0.910 174.017 174.900 0.045 0.000 1.338 226 G CA 0.017 45.059 45.100 -0.098 0.000 0.883 226 G HN 0.495 nan 8.290 nan 0.000 0.570 227 D N -0.785 119.748 120.400 0.222 0.000 2.533 227 D HA 0.775 5.452 4.640 0.062 0.000 0.247 227 D C 0.126 176.515 176.300 0.149 0.000 1.056 227 D CA -0.843 53.298 54.000 0.234 0.000 1.054 227 D CB 1.060 42.039 40.800 0.299 0.000 1.400 227 D HN 0.779 nan 8.370 nan 0.000 0.533 228 R N -0.567 120.029 120.500 0.159 0.000 2.725 228 R HA 0.411 4.788 4.340 0.062 0.000 0.277 228 R C -1.354 175.040 176.300 0.156 0.000 0.987 228 R CA -0.899 55.276 56.100 0.125 0.000 0.901 228 R CB 2.002 32.377 30.300 0.125 0.000 1.207 228 R HN 0.488 nan 8.270 nan 0.000 0.463 229 D N 1.478 121.958 120.400 0.133 0.000 2.303 229 D HA 0.244 4.920 4.640 0.062 0.000 0.236 229 D C -0.617 175.786 176.300 0.171 0.000 1.068 229 D CA -0.336 53.760 54.000 0.161 0.000 0.830 229 D CB 1.325 42.205 40.800 0.133 0.000 1.109 229 D HN 0.559 nan 8.370 nan 0.000 0.496 230 C N 3.045 122.459 119.300 0.190 0.000 2.814 230 C HA 0.244 4.741 4.460 0.062 0.000 0.242 230 C C 1.751 176.775 174.990 0.057 0.000 1.704 230 C CA -0.518 58.552 59.018 0.087 0.000 1.608 230 C CB -1.032 26.693 27.740 -0.026 0.000 2.939 230 C HN 0.518 nan 8.230 nan 0.000 0.512 231 S N 0.760 116.540 115.700 0.133 0.000 2.414 231 S HA 0.103 4.610 4.470 0.062 0.000 0.227 231 S C 0.830 175.477 174.600 0.078 0.000 1.022 231 S CA 0.557 58.832 58.200 0.124 0.000 0.958 231 S CB -0.038 63.252 63.200 0.151 0.000 0.797 231 S HN 0.663 nan 8.310 nan 0.000 0.493 232 L N 2.929 124.189 121.223 0.062 0.000 2.600 232 L HA 0.159 4.536 4.340 0.062 0.000 0.278 232 L C -0.059 176.798 176.870 -0.022 0.000 1.139 232 L CA 0.291 55.132 54.840 0.002 0.000 0.933 232 L CB -0.219 41.769 42.059 -0.118 0.000 1.266 232 L HN 0.262 nan 8.230 nan 0.000 0.471 233 Q N 3.714 123.499 119.800 -0.025 0.000 2.389 233 Q HA 0.546 4.923 4.340 0.062 0.000 0.277 233 Q C -0.923 175.021 176.000 -0.094 0.000 1.082 233 Q CA -0.885 54.885 55.803 -0.054 0.000 0.810 233 Q CB 3.332 32.050 28.738 -0.033 0.000 1.374 233 Q HN 0.424 nan 8.270 nan 0.000 0.422 234 R N 1.764 122.180 120.500 -0.141 0.000 2.451 234 R HA 0.321 4.698 4.340 0.062 0.000 0.307 234 R C -0.675 175.487 176.300 -0.230 0.000 0.965 234 R CA -0.334 55.631 56.100 -0.225 0.000 0.865 234 R CB 0.686 30.782 30.300 -0.340 0.000 1.174 234 R HN 0.637 nan 8.270 nan 0.000 0.455 235 R N 3.636 123.970 120.500 -0.277 0.000 3.531 235 R HA -0.203 4.174 4.340 0.062 0.000 0.280 235 R C -0.552 175.613 176.300 -0.225 0.000 1.130 235 R CA 1.362 57.287 56.100 -0.292 0.000 0.757 235 R CB -2.863 27.338 30.300 -0.165 0.000 1.218 235 R HN 1.174 nan 8.270 nan 0.000 0.454 236 H N -2.644 116.414 119.070 -0.020 0.000 2.958 236 H HA -0.173 4.420 4.556 0.061 0.000 0.274 236 H C 0.249 175.547 175.328 -0.049 0.000 1.184 236 H CA 1.430 57.468 56.048 -0.016 0.000 1.143 236 H CB -0.596 29.174 29.762 0.012 0.000 1.297 236 H HN 0.463 nan 8.280 nan 0.000 0.356 237 Q N 1.488 121.285 119.800 -0.004 0.000 2.322 237 Q HA 0.301 4.678 4.340 0.062 0.000 0.265 237 Q C -0.469 175.497 176.000 -0.057 0.000 0.985 237 Q CA -0.800 54.984 55.803 -0.032 0.000 0.849 237 Q CB 1.153 29.866 28.738 -0.042 0.000 1.274 237 Q HN 0.323 nan 8.270 nan 0.000 0.449 238 K N 1.647 122.004 120.400 -0.071 0.000 2.270 238 K HA 0.181 4.538 4.320 0.062 0.000 0.276 238 K C 0.461 177.045 176.600 -0.027 0.000 1.023 238 K CA -0.289 55.955 56.287 -0.072 0.000 0.955 238 K CB 1.335 33.771 32.500 -0.108 0.000 0.975 238 K HN 0.335 nan 8.250 nan 0.000 0.471 239 V N 2.291 122.205 119.914 -0.000 0.000 2.996 239 V HA 0.194 4.351 4.120 0.062 0.000 0.235 239 V C 0.405 176.585 176.094 0.144 0.000 1.205 239 V CA 0.284 62.624 62.300 0.068 0.000 1.225 239 V CB 0.299 32.135 31.823 0.022 0.000 0.995 239 V HN 0.603 nan 8.190 nan 0.000 0.484 240 I N 0.362 120.977 120.570 0.075 0.000 2.608 240 I HA 0.545 4.752 4.170 0.062 0.000 0.295 240 I C -0.994 175.171 176.117 0.079 0.000 1.049 240 I CA -0.386 60.961 61.300 0.079 0.000 1.063 240 I CB 2.521 40.550 38.000 0.050 0.000 1.248 240 I HN 0.191 nan 8.210 nan 0.000 0.424 241 E N 3.998 124.251 120.200 0.089 0.000 2.359 241 E HA 0.638 5.025 4.350 0.062 0.000 0.266 241 E C -1.478 175.197 176.600 0.125 0.000 0.920 241 E CA -0.910 55.550 56.400 0.100 0.000 0.788 241 E CB 2.196 31.926 29.700 0.050 0.000 1.279 241 E HN 0.572 nan 8.360 nan 0.000 0.438 242 E N -0.354 119.915 120.200 0.116 0.000 2.412 242 E HA 0.850 5.237 4.350 0.062 0.000 0.279 242 E C -1.596 174.983 176.600 -0.036 0.000 0.984 242 E CA -1.487 54.955 56.400 0.069 0.000 0.788 242 E CB 1.834 31.650 29.700 0.194 0.000 1.277 242 E HN 0.472 nan 8.360 nan 0.000 0.455 243 A N 1.702 124.387 122.820 -0.225 0.000 2.520 243 A HA 0.709 5.066 4.320 0.062 0.000 0.298 243 A C -2.800 174.483 177.584 -0.502 0.000 1.051 243 A CA -1.567 50.336 52.037 -0.223 0.000 0.690 243 A CB 1.600 20.551 19.000 -0.081 0.000 1.281 243 A HN 0.517 nan 8.150 nan 0.000 0.402 244 P HA 0.363 nan 4.420 nan 0.000 0.275 244 P C 0.024 177.322 177.300 -0.003 0.000 1.266 244 P CA -0.022 63.052 63.100 -0.044 0.000 0.793 244 P CB 0.647 32.384 31.700 0.062 0.000 1.074 245 A N 1.827 124.680 122.820 0.054 0.000 2.491 245 A HA 0.344 4.701 4.320 0.062 0.000 0.261 245 A C -1.810 175.803 177.584 0.049 0.000 1.101 245 A CA -1.027 51.042 52.037 0.053 0.000 0.772 245 A CB -1.304 17.698 19.000 0.002 0.000 1.043 245 A HN 0.399 nan 8.150 nan 0.000 0.501 246 P HA 0.278 nan 4.420 nan 0.000 0.274 246 P C 0.681 177.957 177.300 -0.041 0.000 1.237 246 P CA 0.992 64.111 63.100 0.031 0.000 0.793 246 P CB 0.724 32.419 31.700 -0.009 0.000 0.977 247 G N 1.567 110.342 108.800 -0.040 0.000 2.323 247 G HA2 -0.186 3.811 3.960 0.062 0.000 0.292 247 G HA3 -0.186 3.811 3.960 0.062 0.000 0.292 247 G C -0.004 174.858 174.900 -0.062 0.000 1.040 247 G CA -0.335 44.741 45.100 -0.040 0.000 0.942 247 G HN 0.448 nan 8.290 nan 0.000 0.506 248 I N -0.020 120.485 120.570 -0.110 0.000 2.437 248 I HA 0.262 4.469 4.170 0.062 0.000 0.298 248 I C 0.504 176.599 176.117 -0.037 0.000 0.984 248 I CA -1.209 59.972 61.300 -0.199 0.000 1.214 248 I CB 1.488 39.295 38.000 -0.321 0.000 1.365 248 I HN 0.182 nan 8.210 nan 0.000 0.469 249 D N 3.736 124.182 120.400 0.078 0.000 2.472 249 D HA -0.076 4.601 4.640 0.062 0.000 0.248 249 D C 1.080 177.394 176.300 0.022 0.000 1.174 249 D CA 0.452 54.496 54.000 0.073 0.000 0.883 249 D CB 0.876 41.744 40.800 0.114 0.000 1.149 249 D HN 0.450 nan 8.370 nan 0.000 0.488 250 E N 2.876 123.070 120.200 -0.011 0.000 2.150 250 E HA -0.155 4.232 4.350 0.062 0.000 0.193 250 E C 1.177 177.733 176.600 -0.073 0.000 0.985 250 E CA 1.343 57.716 56.400 -0.045 0.000 0.814 250 E CB 0.220 29.905 29.700 -0.024 0.000 0.752 250 E HN 0.343 nan 8.360 nan 0.000 0.466 251 K N -0.183 120.191 120.400 -0.044 0.000 2.076 251 K HA 0.139 4.496 4.320 0.062 0.000 0.204 251 K C 1.906 178.456 176.600 -0.084 0.000 1.051 251 K CA 1.139 57.391 56.287 -0.059 0.000 0.949 251 K CB -0.557 31.923 32.500 -0.034 0.000 0.726 251 K HN 0.157 nan 8.250 nan 0.000 0.443 252 A N 1.358 124.166 122.820 -0.021 0.000 1.883 252 A HA -0.225 4.132 4.320 0.062 0.000 0.217 252 A C 2.216 179.729 177.584 -0.118 0.000 1.186 252 A CA 1.940 54.001 52.037 0.041 0.000 0.624 252 A CB -0.518 18.625 19.000 0.239 0.000 0.822 252 A HN 0.294 nan 8.150 nan 0.000 0.444 253 R N -1.021 119.378 120.500 -0.168 0.000 2.070 253 R HA -0.207 4.170 4.340 0.062 0.000 0.233 253 R C 2.293 177.967 176.300 -1.042 0.000 1.137 253 R CA 1.971 57.637 56.100 -0.724 0.000 0.945 253 R CB -0.424 29.540 30.300 -0.558 0.000 0.845 253 R HN 0.435 nan 8.270 nan 0.000 0.430 254 Q N 0.797 120.233 119.800 -0.606 0.000 2.181 254 Q HA -0.197 4.180 4.340 0.062 0.000 0.205 254 Q C 1.774 177.598 176.000 -0.293 0.000 0.980 254 Q CA 2.189 57.765 55.803 -0.379 0.000 0.862 254 Q CB -0.077 28.575 28.738 -0.143 0.000 0.905 254 Q HN 0.547 nan 8.270 nan 0.000 0.429 255 E N -1.299 118.722 120.200 -0.298 0.000 2.072 255 E HA -0.139 4.248 4.350 0.062 0.000 0.191 255 E C 1.800 178.204 176.600 -0.326 0.000 0.985 255 E CA 1.105 57.361 56.400 -0.240 0.000 0.801 255 E CB -0.052 29.536 29.700 -0.187 0.000 0.750 255 E HN 0.257 nan 8.360 nan 0.000 0.452 256 V N 0.264 119.840 119.914 -0.563 0.000 2.548 256 V HA -0.169 3.988 4.120 0.062 0.000 0.249 256 V C 1.806 177.622 176.094 -0.462 0.000 1.055 256 V CA 1.361 63.251 62.300 -0.684 0.000 1.065 256 V CB -0.454 30.543 31.823 -1.377 0.000 0.681 256 V HN 0.380 nan 8.190 nan 0.000 0.462 257 F N 0.471 120.104 119.950 -0.529 0.000 2.043 257 F HA -0.273 4.292 4.527 0.063 0.000 0.297 257 F C 2.591 178.218 175.800 -0.289 0.000 1.121 257 F CA 1.214 58.921 58.000 -0.490 0.000 1.199 257 F CB -0.685 37.893 39.000 -0.704 0.000 0.968 257 F HN 0.277 nan 8.300 nan 0.000 0.478 258 A N 0.282 123.092 122.820 -0.017 0.000 1.892 258 A HA -0.267 4.090 4.320 0.062 0.000 0.218 258 A C 2.002 179.540 177.584 -0.078 0.000 1.188 258 A CA 2.030 54.053 52.037 -0.024 0.000 0.631 258 A CB -0.739 18.241 19.000 -0.034 0.000 0.822 258 A HN 0.243 nan 8.150 nan 0.000 0.447 259 R N -0.765 119.652 120.500 -0.138 0.000 2.083 259 R HA -0.119 4.258 4.340 0.062 0.000 0.237 259 R C 2.234 178.391 176.300 -0.239 0.000 1.137 259 R CA 1.817 57.818 56.100 -0.165 0.000 0.951 259 R CB -1.320 28.873 30.300 -0.179 0.000 0.851 259 R HN 0.647 nan 8.270 nan 0.000 0.434 260 C N -0.876 118.216 119.300 -0.346 0.000 2.432 260 C HA -0.051 4.446 4.460 0.062 0.000 0.277 260 C C 2.594 177.394 174.990 -0.316 0.000 1.249 260 C CA 0.633 59.237 59.018 -0.690 0.000 1.725 260 C CB -0.732 26.579 27.740 -0.714 0.000 2.028 260 C HN 0.285 nan 8.230 nan 0.000 0.477 261 V N 0.248 120.103 119.914 -0.099 0.000 2.343 261 V HA -0.269 3.888 4.120 0.062 0.000 0.247 261 V C 2.454 178.559 176.094 0.019 0.000 1.051 261 V CA 2.133 64.447 62.300 0.024 0.000 1.036 261 V CB -0.830 31.030 31.823 0.061 0.000 0.654 261 V HN 0.603 nan 8.190 nan 0.000 0.451 262 Q N -0.432 119.355 119.800 -0.022 0.000 2.170 262 Q HA -0.171 4.206 4.340 0.062 0.000 0.203 262 Q C 2.231 178.227 176.000 -0.006 0.000 0.976 262 Q CA 1.695 57.490 55.803 -0.014 0.000 0.858 262 Q CB -0.253 28.465 28.738 -0.034 0.000 0.907 262 Q HN 0.671 nan 8.270 nan 0.000 0.433 263 A N -0.247 122.552 122.820 -0.034 0.000 1.873 263 A HA -0.197 4.160 4.320 0.062 0.000 0.215 263 A C 2.318 179.970 177.584 0.114 0.000 1.186 263 A CA 1.326 53.370 52.037 0.010 0.000 0.616 263 A CB -1.067 17.903 19.000 -0.050 0.000 0.823 263 A HN 0.617 nan 8.150 nan 0.000 0.442 264 C N -0.572 118.834 119.300 0.177 0.000 2.385 264 C HA -0.188 4.309 4.460 0.062 0.000 0.275 264 C C 2.558 177.652 174.990 0.172 0.000 1.207 264 C CA 1.287 60.440 59.018 0.225 0.000 1.760 264 C CB -1.434 26.437 27.740 0.218 0.000 2.051 264 C HN 0.632 nan 8.230 nan 0.000 0.467 265 I N 0.089 120.725 120.570 0.110 0.000 2.353 265 I HA -0.157 4.050 4.170 0.062 0.000 0.248 265 I C 2.572 178.727 176.117 0.063 0.000 1.119 265 I CA 1.373 62.719 61.300 0.077 0.000 1.417 265 I CB -0.541 37.490 38.000 0.051 0.000 1.078 265 I HN 0.437 nan 8.210 nan 0.000 0.421 266 E N 1.098 121.331 120.200 0.055 0.000 2.012 266 E HA -0.241 4.146 4.350 0.062 0.000 0.197 266 E C 2.205 178.837 176.600 0.053 0.000 1.007 266 E CA 1.933 58.358 56.400 0.041 0.000 0.816 266 E CB -0.201 29.515 29.700 0.026 0.000 0.762 266 E HN 0.604 nan 8.360 nan 0.000 0.451 267 I N -2.844 117.774 120.570 0.079 0.000 3.111 267 I HA 0.181 4.388 4.170 0.062 0.000 0.272 267 I C 1.057 177.232 176.117 0.096 0.000 1.268 267 I CA 0.835 62.187 61.300 0.087 0.000 1.467 267 I CB -0.052 38.017 38.000 0.114 0.000 1.087 267 I HN 0.194 nan 8.210 nan 0.000 0.467 268 G N 1.288 110.151 108.800 0.106 0.000 2.248 268 G HA2 -0.332 3.665 3.960 0.062 0.000 0.252 268 G HA3 -0.332 3.665 3.960 0.062 0.000 0.252 268 G C -0.140 174.813 174.900 0.088 0.000 1.085 268 G CA 0.002 45.149 45.100 0.078 0.000 0.845 268 G HN 0.610 nan 8.290 nan 0.000 0.494 269 Y N 0.570 120.894 120.300 0.041 0.000 2.425 269 Y HA 0.513 5.100 4.550 0.061 0.000 0.331 269 Y C 0.901 176.819 175.900 0.030 0.000 1.157 269 Y CA 0.067 58.190 58.100 0.038 0.000 1.372 269 Y CB 0.576 39.068 38.460 0.053 0.000 1.253 269 Y HN 0.378 nan 8.280 nan 0.000 0.536 270 R N 4.185 124.363 120.500 -0.536 0.000 2.502 270 R HA 0.582 4.959 4.340 0.062 0.000 0.300 270 R C -0.419 175.656 176.300 -0.375 0.000 0.984 270 R CA 0.251 56.180 56.100 -0.284 0.000 0.882 270 R CB 1.009 31.196 30.300 -0.187 0.000 1.180 270 R HN 1.002 nan 8.270 nan 0.000 0.444 271 G N 1.925 110.672 108.800 -0.089 0.000 2.396 271 G HA2 0.084 4.081 3.960 0.062 0.000 0.254 271 G HA3 0.084 4.081 3.960 0.062 0.000 0.254 271 G C -1.277 173.740 174.900 0.194 0.000 1.248 271 G CA -0.485 44.604 45.100 -0.018 0.000 1.033 271 G HN 0.795 nan 8.290 nan 0.000 0.502 272 A N -0.358 122.553 122.820 0.152 0.000 2.363 272 A HA 0.896 5.253 4.320 0.062 0.000 0.270 272 A C 0.798 178.530 177.584 0.246 0.000 1.121 272 A CA 1.141 53.279 52.037 0.168 0.000 0.800 272 A CB 0.814 19.859 19.000 0.074 0.000 1.052 272 A HN 2.473 nan 8.150 nan 0.000 0.493 273 G N -0.041 108.799 108.800 0.068 0.000 2.690 273 G HA2 0.621 4.618 3.960 0.062 0.000 0.291 273 G HA3 0.621 4.618 3.960 0.062 0.000 0.291 273 G C -1.084 173.702 174.900 -0.191 0.000 1.403 273 G CA -0.416 44.574 45.100 -0.183 0.000 0.864 273 G HN 0.741 nan 8.290 nan 0.000 0.480 274 T N 0.764 115.174 114.554 -0.241 0.000 2.881 274 T HA 0.456 4.843 4.350 0.062 0.000 0.291 274 T C -1.163 173.422 174.700 -0.192 0.000 0.990 274 T CA -0.191 61.855 62.100 -0.088 0.000 0.976 274 T CB 0.923 69.804 68.868 0.022 0.000 0.970 274 T HN 0.286 nan 8.240 nan 0.000 0.438 275 F N 2.363 122.366 119.950 0.087 0.000 2.404 275 F HA 0.318 4.880 4.527 0.059 0.000 0.358 275 F C 1.166 176.957 175.800 -0.014 0.000 1.120 275 F CA -0.745 57.304 58.000 0.082 0.000 1.144 275 F CB 0.688 39.821 39.000 0.222 0.000 1.133 275 F HN 0.424 nan 8.300 nan 0.000 0.495 276 E N 3.895 124.018 120.200 -0.129 0.000 2.200 276 E HA 0.388 4.775 4.350 0.062 0.000 0.283 276 E C -1.140 175.155 176.600 -0.509 0.000 1.015 276 E CA -0.362 55.905 56.400 -0.221 0.000 0.819 276 E CB 1.205 30.789 29.700 -0.193 0.000 1.081 276 E HN 0.366 nan 8.360 nan 0.000 0.397 277 F N 1.695 121.567 119.950 -0.131 0.000 2.577 277 F HA 0.407 4.971 4.527 0.062 0.000 0.318 277 F C -0.178 175.571 175.800 -0.086 0.000 1.065 277 F CA -0.917 57.095 58.000 0.020 0.000 0.929 277 F CB 1.227 40.425 39.000 0.330 0.000 1.237 277 F HN 0.169 nan 8.300 nan 0.000 0.468 278 L N 2.614 123.972 121.223 0.224 0.000 2.282 278 L HA 0.364 4.741 4.340 0.062 0.000 0.288 278 L C -1.316 175.708 176.870 0.258 0.000 1.033 278 L CA -0.889 54.050 54.840 0.166 0.000 0.807 278 L CB 1.360 43.475 42.059 0.092 0.000 1.209 278 L HN 0.577 nan 8.230 nan 0.000 0.423 279 Y N 3.534 123.813 120.300 -0.035 0.000 2.328 279 Y HA 0.464 5.054 4.550 0.066 0.000 0.337 279 Y C -0.463 175.367 175.900 -0.117 0.000 0.966 279 Y CA -0.331 57.615 58.100 -0.257 0.000 1.136 279 Y CB 1.263 39.402 38.460 -0.535 0.000 1.170 279 Y HN 0.580 nan 8.280 nan 0.000 0.470 280 E N 4.699 124.635 120.200 -0.441 0.000 2.308 280 E HA 0.207 4.594 4.350 0.062 0.000 0.275 280 E C -0.874 175.476 176.600 -0.416 0.000 0.890 280 E CA -0.895 55.311 56.400 -0.323 0.000 0.754 280 E CB 1.065 30.699 29.700 -0.109 0.000 1.207 280 E HN 0.734 nan 8.360 nan 0.000 0.426 281 N N 2.796 121.290 118.700 -0.344 0.000 2.689 281 N HA -0.245 4.532 4.740 0.062 0.000 0.263 281 N C 0.383 175.693 175.510 -0.334 0.000 0.987 281 N CA 1.829 54.726 53.050 -0.255 0.000 0.782 281 N CB -1.127 37.285 38.487 -0.125 0.000 0.903 281 N HN 0.924 nan 8.380 nan 0.000 0.547 282 G N -0.376 108.072 108.800 -0.587 0.000 2.155 282 G HA2 -0.327 3.670 3.960 0.062 0.000 0.257 282 G HA3 -0.327 3.670 3.960 0.062 0.000 0.257 282 G C 0.019 174.662 174.900 -0.427 0.000 0.983 282 G CA 0.664 45.519 45.100 -0.408 0.000 0.676 282 G HN 0.708 nan 8.290 nan 0.000 0.528 283 R N -1.180 118.898 120.500 -0.705 0.000 2.621 283 R HA 0.585 4.962 4.340 0.062 0.000 0.284 283 R C -0.895 175.014 176.300 -0.652 0.000 0.998 283 R CA -0.854 54.954 56.100 -0.488 0.000 0.895 283 R CB 1.225 31.309 30.300 -0.360 0.000 1.195 283 R HN 0.048 nan 8.270 nan 0.000 0.450 284 F N 1.832 121.517 119.950 -0.441 0.000 2.384 284 F HA 0.367 4.930 4.527 0.060 0.000 0.338 284 F C -0.185 175.330 175.800 -0.475 0.000 1.103 284 F CA -0.025 57.804 58.000 -0.285 0.000 1.157 284 F CB 0.801 39.559 39.000 -0.404 0.000 1.167 284 F HN 0.331 nan 8.300 nan 0.000 0.529 285 Y N 2.810 123.404 120.300 0.490 0.000 2.315 285 Y HA 0.246 4.833 4.550 0.062 0.000 0.324 285 Y C -0.453 175.701 175.900 0.423 0.000 1.062 285 Y CA -1.301 57.036 58.100 0.394 0.000 1.159 285 Y CB 1.062 39.625 38.460 0.171 0.000 1.145 285 Y HN 0.479 nan 8.280 nan 0.000 0.442 286 F N 5.600 125.732 119.950 0.303 0.000 2.572 286 F HA 0.175 4.738 4.527 0.060 0.000 0.370 286 F C 0.926 176.687 175.800 -0.066 0.000 1.103 286 F CA 0.210 58.084 58.000 -0.210 0.000 1.286 286 F CB 0.650 39.512 39.000 -0.230 0.000 1.105 286 F HN 0.575 nan 8.300 nan 0.000 0.583 287 I N 0.866 120.893 120.570 -0.905 0.000 3.812 287 I HA 0.377 4.584 4.170 0.062 0.000 0.292 287 I C -0.495 175.042 176.117 -0.965 0.000 1.206 287 I CA -0.019 60.900 61.300 -0.636 0.000 1.370 287 I CB 0.185 38.006 38.000 -0.298 0.000 1.328 287 I HN 0.624 nan 8.210 nan 0.000 0.453 288 E N 1.305 120.666 120.200 -1.399 0.000 2.422 288 E HA 0.428 4.815 4.350 0.062 0.000 0.280 288 E C -1.473 174.825 176.600 -0.503 0.000 1.091 288 E CA -0.935 54.959 56.400 -0.844 0.000 0.849 288 E CB 1.810 31.330 29.700 -0.300 0.000 1.353 288 E HN 0.167 nan 8.360 nan 0.000 0.449 289 M N 2.260 121.829 119.600 -0.052 0.000 2.253 289 M HA 0.440 4.957 4.480 0.062 0.000 0.314 289 M C -1.686 174.560 176.300 -0.091 0.000 1.019 289 M CA -0.765 54.489 55.300 -0.077 0.000 0.932 289 M CB 1.530 34.063 32.600 -0.111 0.000 1.606 289 M HN 0.486 nan 8.290 nan 0.000 0.430 290 N N 3.169 121.806 118.700 -0.105 0.000 2.422 290 N HA 0.202 4.979 4.740 0.062 0.000 0.264 290 N C -0.252 175.248 175.510 -0.017 0.000 1.063 290 N CA 0.001 53.032 53.050 -0.033 0.000 0.959 290 N CB 1.398 39.881 38.487 -0.006 0.000 1.087 290 N HN 0.610 nan 8.380 nan 0.000 0.483 291 T N 0.264 114.864 114.554 0.076 0.000 3.273 291 T HA 0.431 4.818 4.350 0.062 0.000 0.242 291 T C 0.317 175.143 174.700 0.209 0.000 1.228 291 T CA -0.712 61.516 62.100 0.213 0.000 1.173 291 T CB -0.368 68.660 68.868 0.266 0.000 1.134 291 T HN 0.716 nan 8.240 nan 0.000 0.635 292 R N -1.446 119.149 120.500 0.158 0.000 2.780 292 R HA 0.631 5.008 4.340 0.062 0.000 0.280 292 R C -1.700 174.664 176.300 0.106 0.000 1.016 292 R CA -1.113 55.064 56.100 0.128 0.000 0.854 292 R CB 0.756 31.145 30.300 0.148 0.000 1.293 292 R HN 0.046 nan 8.270 nan 0.000 0.483 293 V N 0.986 120.962 119.914 0.104 0.000 2.963 293 V HA 0.128 4.285 4.120 0.062 0.000 0.306 293 V C -0.281 175.889 176.094 0.127 0.000 1.077 293 V CA 0.383 62.725 62.300 0.072 0.000 1.124 293 V CB 1.330 33.152 31.823 -0.002 0.000 0.987 293 V HN 0.641 nan 8.190 nan 0.000 0.487 294 Q N 2.937 122.798 119.800 0.102 0.000 2.257 294 Q HA 0.341 4.718 4.340 0.062 0.000 0.262 294 Q C 0.920 176.965 176.000 0.075 0.000 0.997 294 Q CA -0.733 55.103 55.803 0.055 0.000 0.873 294 Q CB 1.992 30.760 28.738 0.049 0.000 1.312 294 Q HN 0.667 nan 8.270 nan 0.000 0.450 295 V N 1.404 121.124 119.914 -0.324 0.000 2.250 295 V HA -0.290 3.867 4.120 0.062 0.000 0.253 295 V C 1.699 177.796 176.094 0.005 0.000 1.065 295 V CA 2.400 64.492 62.300 -0.345 0.000 1.039 295 V CB -0.480 31.062 31.823 -0.467 0.000 0.647 295 V HN 0.845 nan 8.190 nan 0.000 0.446 296 E N 0.914 121.105 120.200 -0.015 0.000 2.335 296 E HA -0.101 4.286 4.350 0.062 0.000 0.191 296 E C 1.572 178.173 176.600 0.001 0.000 1.077 296 E CA 0.107 56.493 56.400 -0.023 0.000 1.010 296 E CB -0.742 28.948 29.700 -0.018 0.000 1.141 296 E HN 0.906 nan 8.360 nan 0.000 0.452 297 H N 0.513 119.588 119.070 0.009 0.000 2.457 297 H HA 0.031 4.624 4.556 0.061 0.000 0.297 297 H C -1.046 174.287 175.328 0.008 0.000 1.092 297 H CA 0.839 56.900 56.048 0.021 0.000 1.309 297 H CB -1.563 28.223 29.762 0.040 0.000 1.382 297 H HN 0.192 nan 8.280 nan 0.000 0.535 298 P HA -0.134 nan 4.420 nan 0.000 0.217 298 P C 2.314 179.518 177.300 -0.160 0.000 1.150 298 P CA 1.912 64.805 63.100 -0.345 0.000 0.832 298 P CB -0.216 31.284 31.700 -0.335 0.000 0.787 299 V N -3.158 116.692 119.914 -0.107 0.000 2.407 299 V HA -0.219 3.938 4.120 0.062 0.000 0.248 299 V C 2.037 178.093 176.094 -0.063 0.000 1.055 299 V CA 2.355 64.617 62.300 -0.064 0.000 1.049 299 V CB -1.848 29.955 31.823 -0.033 0.000 0.662 299 V HN 0.011 nan 8.190 nan 0.000 0.455 300 S N 0.241 115.919 115.700 -0.037 0.000 2.383 300 S HA -0.152 4.355 4.470 0.062 0.000 0.227 300 S C 1.901 176.474 174.600 -0.045 0.000 1.026 300 S CA 1.783 59.972 58.200 -0.018 0.000 0.981 300 S CB -0.371 62.845 63.200 0.027 0.000 0.818 300 S HN 0.786 nan 8.310 nan 0.000 0.472 301 E N 0.685 120.851 120.200 -0.058 0.000 2.106 301 E HA -0.084 4.303 4.350 0.062 0.000 0.192 301 E C 1.977 178.482 176.600 -0.158 0.000 0.984 301 E CA 0.886 57.242 56.400 -0.074 0.000 0.806 301 E CB -0.151 29.519 29.700 -0.051 0.000 0.750 301 E HN 0.365 nan 8.360 nan 0.000 0.458 302 M N 0.614 120.079 119.600 -0.224 0.000 2.086 302 M HA -0.128 4.389 4.480 0.062 0.000 0.261 302 M C 2.669 178.627 176.300 -0.571 0.000 1.067 302 M CA 1.261 56.277 55.300 -0.474 0.000 1.116 302 M CB -1.172 31.163 32.600 -0.442 0.000 1.348 302 M HN 0.160 nan 8.290 nan 0.000 0.407 303 V N -2.434 117.341 119.914 -0.232 0.000 2.951 303 V HA -0.035 4.122 4.120 0.062 0.000 0.255 303 V C 2.026 178.102 176.094 -0.032 0.000 1.088 303 V CA 1.785 64.064 62.300 -0.036 0.000 1.109 303 V CB -1.473 30.383 31.823 0.056 0.000 0.724 303 V HN 0.570 nan 8.190 nan 0.000 0.471 304 T N -3.824 110.687 114.554 -0.072 0.000 2.990 304 T HA 0.388 4.775 4.350 0.062 0.000 0.249 304 T C 1.802 176.462 174.700 -0.067 0.000 1.039 304 T CA 0.970 63.036 62.100 -0.056 0.000 1.036 304 T CB 0.287 69.120 68.868 -0.057 0.000 0.994 304 T HN 1.552 nan 8.240 nan 0.000 0.489 305 G N 1.200 109.941 108.800 -0.098 0.000 2.166 305 G HA2 -0.224 3.773 3.960 0.062 0.000 0.260 305 G HA3 -0.224 3.773 3.960 0.062 0.000 0.260 305 G C 0.055 174.921 174.900 -0.056 0.000 0.986 305 G CA 0.219 45.267 45.100 -0.087 0.000 0.683 305 G HN 0.770 nan 8.290 nan 0.000 0.527 306 V N 1.004 120.889 119.914 -0.048 0.000 2.465 306 V HA 0.401 4.558 4.120 0.062 0.000 0.279 306 V C 0.268 176.355 176.094 -0.011 0.000 1.045 306 V CA -0.783 61.499 62.300 -0.029 0.000 0.938 306 V CB 1.848 33.652 31.823 -0.032 0.000 0.986 306 V HN 0.323 nan 8.190 nan 0.000 0.467 307 D N 4.059 124.458 120.400 -0.000 0.000 2.365 307 D HA 0.264 4.941 4.640 0.062 0.000 0.237 307 D C 0.959 177.281 176.300 0.035 0.000 1.190 307 D CA -0.050 53.964 54.000 0.022 0.000 0.867 307 D CB 1.201 42.010 40.800 0.015 0.000 1.050 307 D HN 0.464 nan 8.370 nan 0.000 0.491 308 I N 3.040 123.650 120.570 0.067 0.000 2.315 308 I HA -0.235 3.972 4.170 0.062 0.000 0.248 308 I C 2.230 178.363 176.117 0.028 0.000 1.117 308 I CA 0.580 61.914 61.300 0.056 0.000 1.404 308 I CB 0.204 38.262 38.000 0.097 0.000 1.071 308 I HN 0.312 nan 8.210 nan 0.000 0.419 309 V N 0.623 120.550 119.914 0.022 0.000 2.453 309 V HA -0.202 3.955 4.120 0.062 0.000 0.247 309 V C 2.332 178.446 176.094 0.034 0.000 1.048 309 V CA 1.557 63.867 62.300 0.016 0.000 1.049 309 V CB -0.641 31.164 31.823 -0.030 0.000 0.672 309 V HN 0.358 nan 8.190 nan 0.000 0.457 310 K N -0.282 120.132 120.400 0.023 0.000 2.025 310 K HA -0.145 4.212 4.320 0.062 0.000 0.207 310 K C 2.278 178.885 176.600 0.011 0.000 1.049 310 K CA 1.240 57.537 56.287 0.016 0.000 0.933 310 K CB -0.182 32.324 32.500 0.011 0.000 0.714 310 K HN 0.333 nan 8.250 nan 0.000 0.438 311 E N 0.940 121.147 120.200 0.011 0.000 2.038 311 E HA -0.198 4.189 4.350 0.062 0.000 0.195 311 E C 2.015 178.615 176.600 -0.001 0.000 1.000 311 E CA 1.402 57.805 56.400 0.005 0.000 0.803 311 E CB -0.223 29.482 29.700 0.008 0.000 0.750 311 E HN 0.326 nan 8.360 nan 0.000 0.448 312 M N 0.099 119.699 119.600 0.000 0.000 2.089 312 M HA -0.244 4.273 4.480 0.062 0.000 0.257 312 M C 2.457 178.726 176.300 -0.051 0.000 1.071 312 M CA 1.582 56.864 55.300 -0.031 0.000 1.096 312 M CB -0.489 32.096 32.600 -0.024 0.000 1.330 312 M HN 0.074 nan 8.290 nan 0.000 0.403 313 L N -1.003 120.212 121.223 -0.014 0.000 2.156 313 L HA -0.163 4.213 4.340 0.062 0.000 0.208 313 L C 2.581 179.441 176.870 -0.017 0.000 1.095 313 L CA 1.093 55.925 54.840 -0.012 0.000 0.770 313 L CB -0.489 41.584 42.059 0.023 0.000 0.914 313 L HN 0.247 nan 8.230 nan 0.000 0.439 314 R N 0.129 120.622 120.500 -0.011 0.000 2.070 314 R HA -0.124 4.253 4.340 0.062 0.000 0.233 314 R C 2.311 178.602 176.300 -0.016 0.000 1.137 314 R CA 1.429 57.523 56.100 -0.010 0.000 0.945 314 R CB -0.480 29.816 30.300 -0.006 0.000 0.845 314 R HN 0.240 nan 8.270 nan 0.000 0.430 315 I N 0.861 121.418 120.570 -0.021 0.000 2.151 315 I HA -0.334 3.873 4.170 0.062 0.000 0.243 315 I C 2.594 178.689 176.117 -0.037 0.000 1.080 315 I CA 1.557 62.842 61.300 -0.025 0.000 1.339 315 I CB -0.394 37.590 38.000 -0.026 0.000 1.039 315 I HN 0.249 nan 8.210 nan 0.000 0.409 316 A N 0.151 122.939 122.820 -0.054 0.000 1.972 316 A HA -0.217 4.140 4.320 0.062 0.000 0.219 316 A C 2.362 179.926 177.584 -0.033 0.000 1.169 316 A CA 2.017 54.017 52.037 -0.061 0.000 0.635 316 A CB -0.749 18.192 19.000 -0.100 0.000 0.810 316 A HN 0.543 nan 8.150 nan 0.000 0.446 317 S N -1.821 113.865 115.700 -0.023 0.000 2.607 317 S HA 0.359 4.865 4.470 0.062 0.000 0.224 317 S C 1.309 175.903 174.600 -0.010 0.000 0.969 317 S CA 1.121 59.315 58.200 -0.011 0.000 0.927 317 S CB -0.313 62.883 63.200 -0.006 0.000 0.772 317 S HN 1.939 nan 8.310 nan 0.000 0.533 318 G N 0.347 109.139 108.800 -0.014 0.000 2.144 318 G HA2 -0.186 3.811 3.960 0.062 0.000 0.218 318 G HA3 -0.186 3.811 3.960 0.062 0.000 0.218 318 G C -0.358 174.536 174.900 -0.009 0.000 0.988 318 G CA -0.134 44.959 45.100 -0.012 0.000 0.659 318 G HN 0.593 nan 8.290 nan 0.000 0.522 319 E N 0.983 121.178 120.200 -0.009 0.000 2.354 319 E HA 0.330 4.717 4.350 0.062 0.000 0.269 319 E C 0.465 177.062 176.600 -0.006 0.000 1.036 319 E CA -0.405 55.991 56.400 -0.007 0.000 0.876 319 E CB 0.926 30.622 29.700 -0.006 0.000 1.009 319 E HN 0.261 nan 8.360 nan 0.000 0.416 320 K N 1.826 122.224 120.400 -0.004 0.000 2.469 320 K HA 0.022 4.379 4.320 0.062 0.000 0.274 320 K C 0.186 176.785 176.600 -0.002 0.000 0.983 320 K CA -0.039 56.247 56.287 -0.002 0.000 0.974 320 K CB 0.394 32.893 32.500 -0.002 0.000 0.913 320 K HN 0.384 nan 8.250 nan 0.000 0.493 321 L N 2.956 124.179 121.223 0.000 0.000 2.584 321 L HA -0.131 4.246 4.340 0.062 0.000 0.272 321 L C 1.600 178.466 176.870 -0.007 0.000 1.195 321 L CA 0.105 54.944 54.840 -0.002 0.000 0.920 321 L CB 0.601 42.661 42.059 0.001 0.000 1.173 321 L HN 0.843 nan 8.230 nan 0.000 0.489 322 S N 3.759 119.453 115.700 -0.009 0.000 2.362 322 S HA 0.045 4.552 4.470 0.062 0.000 0.221 322 S C 0.730 175.320 174.600 -0.017 0.000 1.032 322 S CA 0.150 58.344 58.200 -0.011 0.000 0.973 322 S CB -0.192 63.002 63.200 -0.010 0.000 0.849 322 S HN 0.461 nan 8.310 nan 0.000 0.465 323 I N 2.718 123.275 120.570 -0.022 0.000 2.533 323 I HA 0.193 4.400 4.170 0.062 0.000 0.284 323 I C 0.741 176.834 176.117 -0.040 0.000 1.109 323 I CA -0.118 61.162 61.300 -0.033 0.000 1.412 323 I CB 0.424 38.400 38.000 -0.041 0.000 1.396 323 I HN 0.064 nan 8.210 nan 0.000 0.543 324 R N 3.646 124.121 120.500 -0.042 0.000 2.596 324 R HA 0.203 4.580 4.340 0.062 0.000 0.267 324 R C 0.704 176.959 176.300 -0.075 0.000 1.026 324 R CA -0.684 55.388 56.100 -0.047 0.000 1.087 324 R CB 0.808 31.088 30.300 -0.033 0.000 1.132 324 R HN 0.469 nan 8.270 nan 0.000 0.531 325 Q N 1.185 120.934 119.800 -0.085 0.000 2.119 325 Q HA -0.170 4.207 4.340 0.062 0.000 0.201 325 Q C 1.133 177.076 176.000 -0.095 0.000 0.972 325 Q CA 1.715 57.438 55.803 -0.134 0.000 0.847 325 Q CB 0.106 28.771 28.738 -0.122 0.000 0.903 325 Q HN 0.590 nan 8.270 nan 0.000 0.433 326 E N -0.134 120.035 120.200 -0.053 0.000 2.136 326 E HA -0.250 4.137 4.350 0.062 0.000 0.208 326 E C 1.062 177.640 176.600 -0.037 0.000 1.035 326 E CA 1.570 57.950 56.400 -0.033 0.000 0.838 326 E CB -0.058 29.628 29.700 -0.022 0.000 0.748 326 E HN 0.517 nan 8.360 nan 0.000 0.459 327 D N -0.372 120.000 120.400 -0.047 0.000 2.333 327 D HA -0.012 4.665 4.640 0.062 0.000 0.208 327 D C 0.125 176.392 176.300 -0.054 0.000 0.984 327 D CA 0.224 54.200 54.000 -0.041 0.000 0.873 327 D CB 0.412 41.190 40.800 -0.038 0.000 0.935 327 D HN -0.027 nan 8.370 nan 0.000 0.521 328 V N 2.594 122.455 119.914 -0.087 0.000 2.381 328 V HA 0.064 4.221 4.120 0.062 0.000 0.257 328 V C 0.254 176.302 176.094 -0.078 0.000 1.057 328 V CA -0.143 62.090 62.300 -0.112 0.000 1.013 328 V CB 0.935 32.627 31.823 -0.218 0.000 1.069 328 V HN -0.177 nan 8.190 nan 0.000 0.484 329 V N 6.461 126.352 119.914 -0.038 0.000 2.357 329 V HA 0.421 4.578 4.120 0.062 0.000 0.284 329 V C 0.085 176.187 176.094 0.014 0.000 1.018 329 V CA -0.704 61.594 62.300 -0.003 0.000 0.841 329 V CB 1.736 33.564 31.823 0.009 0.000 0.991 329 V HN 0.553 nan 8.190 nan 0.000 0.437 330 I N 5.254 125.846 120.570 0.037 0.000 2.379 330 I HA 0.422 4.628 4.170 0.062 0.000 0.290 330 I C 0.370 176.536 176.117 0.082 0.000 1.063 330 I CA 0.325 61.660 61.300 0.059 0.000 1.351 330 I CB 0.138 38.188 38.000 0.083 0.000 1.410 330 I HN 0.670 nan 8.210 nan 0.000 0.505 331 R N 4.202 124.769 120.500 0.112 0.000 2.575 331 R HA 0.595 4.972 4.340 0.062 0.000 0.293 331 R C 0.162 176.601 176.300 0.232 0.000 0.983 331 R CA 0.135 56.319 56.100 0.140 0.000 0.887 331 R CB 1.929 32.307 30.300 0.130 0.000 1.184 331 R HN 0.883 nan 8.270 nan 0.000 0.445 332 G N 2.262 111.140 108.800 0.130 0.000 2.593 332 G HA2 -0.256 3.741 3.960 0.062 0.000 0.237 332 G HA3 -0.256 3.741 3.960 0.062 0.000 0.237 332 G C -1.364 173.633 174.900 0.161 0.000 1.312 332 G CA -0.162 44.956 45.100 0.029 0.000 0.896 332 G HN 0.762 nan 8.290 nan 0.000 0.574 333 H N -0.195 118.861 119.070 -0.022 0.000 2.974 333 H HA 0.666 5.257 4.556 0.059 0.000 0.366 333 H C -0.216 175.208 175.328 0.160 0.000 1.155 333 H CA 0.305 56.395 56.048 0.069 0.000 1.186 333 H CB 1.538 31.293 29.762 -0.012 0.000 1.799 333 H HN 1.496 nan 8.280 nan 0.000 0.541 334 A N 4.546 127.385 122.820 0.032 0.000 2.413 334 A HA 0.679 5.036 4.320 0.062 0.000 0.307 334 A C -1.576 176.059 177.584 0.085 0.000 1.087 334 A CA -0.756 51.374 52.037 0.156 0.000 0.750 334 A CB 1.841 20.919 19.000 0.129 0.000 1.296 334 A HN 0.526 nan 8.150 nan 0.000 0.423 335 L N 0.896 122.192 121.223 0.122 0.000 2.464 335 L HA 0.545 4.922 4.340 0.062 0.000 0.266 335 L C -0.904 176.009 176.870 0.072 0.000 0.965 335 L CA -0.241 54.675 54.840 0.128 0.000 0.833 335 L CB 1.975 44.133 42.059 0.166 0.000 1.296 335 L HN 0.989 nan 8.230 nan 0.000 0.405 336 E N 3.466 123.698 120.200 0.053 0.000 2.199 336 E HA 0.387 4.774 4.350 0.062 0.000 0.265 336 E C -1.670 174.909 176.600 -0.036 0.000 0.882 336 E CA -0.565 55.834 56.400 -0.001 0.000 0.759 336 E CB 1.868 31.558 29.700 -0.017 0.000 1.148 336 E HN 0.599 nan 8.360 nan 0.000 0.412 337 C N 4.624 123.843 119.300 -0.134 0.000 2.281 337 C HA 0.431 4.928 4.460 0.062 0.000 0.325 337 C C 0.126 174.944 174.990 -0.287 0.000 1.282 337 C CA -0.681 58.105 59.018 -0.388 0.000 1.640 337 C CB 0.119 27.444 27.740 -0.691 0.000 2.288 337 C HN 0.695 nan 8.230 nan 0.000 0.507 338 R N 3.575 124.002 120.500 -0.122 0.000 2.288 338 R HA 0.282 4.659 4.340 0.062 0.000 0.330 338 R C -0.377 176.013 176.300 0.149 0.000 1.069 338 R CA -0.069 56.056 56.100 0.041 0.000 0.941 338 R CB 0.267 30.627 30.300 0.101 0.000 0.998 338 R HN 0.565 nan 8.270 nan 0.000 0.452 339 I N 3.746 124.365 120.570 0.081 0.000 2.301 339 I HA 0.142 4.349 4.170 0.062 0.000 0.292 339 I C 0.097 176.284 176.117 0.118 0.000 1.046 339 I CA -0.234 61.140 61.300 0.122 0.000 1.282 339 I CB 0.392 38.438 38.000 0.076 0.000 1.409 339 I HN 0.521 nan 8.210 nan 0.000 0.484 340 N N 4.058 122.839 118.700 0.135 0.000 2.321 340 N HA 0.548 5.325 4.740 0.062 0.000 0.299 340 N C -0.238 175.321 175.510 0.083 0.000 1.048 340 N CA -0.641 52.475 53.050 0.110 0.000 0.836 340 N CB 2.163 40.722 38.487 0.120 0.000 1.269 340 N HN 0.692 nan 8.380 nan 0.000 0.486 341 A N 2.507 125.370 122.820 0.073 0.000 2.797 341 A HA 0.194 4.551 4.320 0.062 0.000 0.296 341 A C -0.140 177.471 177.584 0.046 0.000 1.580 341 A CA 0.135 52.202 52.037 0.050 0.000 1.277 341 A CB -0.695 18.333 19.000 0.048 0.000 1.101 341 A HN 0.823 nan 8.150 nan 0.000 0.562 342 E N 0.833 121.051 120.200 0.030 0.000 2.454 342 E HA 0.356 4.743 4.350 0.062 0.000 0.279 342 E C -1.469 175.106 176.600 -0.041 0.000 1.029 342 E CA -1.074 55.337 56.400 0.018 0.000 0.831 342 E CB 0.748 30.487 29.700 0.065 0.000 1.405 342 E HN 0.214 nan 8.360 nan 0.000 0.463 343 D N 1.353 121.705 120.400 -0.080 0.000 2.348 343 D HA 0.079 4.756 4.640 0.062 0.000 0.253 343 D C -1.334 174.765 176.300 -0.335 0.000 1.161 343 D CA -1.971 51.935 54.000 -0.157 0.000 0.876 343 D CB 1.267 41.985 40.800 -0.137 0.000 1.160 343 D HN 0.190 nan 8.370 nan 0.000 0.459 344 P HA -0.120 nan 4.420 nan 0.000 0.223 344 P C 0.668 177.546 177.300 -0.703 0.000 1.144 344 P CA 0.994 63.845 63.100 -0.414 0.000 0.783 344 P CB 0.542 32.113 31.700 -0.215 0.000 0.771 345 K N -1.223 118.816 120.400 -0.602 0.000 2.367 345 K HA 0.100 4.457 4.320 0.062 0.000 0.198 345 K C 1.918 178.249 176.600 -0.447 0.000 1.132 345 K CA 1.474 57.467 56.287 -0.490 0.000 0.941 345 K CB -0.680 31.692 32.500 -0.213 0.000 1.052 345 K HN 0.218 nan 8.250 nan 0.000 0.507 346 T N -2.039 112.317 114.554 -0.329 0.000 3.044 346 T HA 0.100 4.487 4.350 0.062 0.000 0.250 346 T C 0.618 175.380 174.700 0.103 0.000 1.081 346 T CA -0.198 61.870 62.100 -0.053 0.000 1.040 346 T CB -0.364 68.488 68.868 -0.026 0.000 0.962 346 T HN 0.103 nan 8.240 nan 0.000 0.506 347 F N 0.137 120.074 119.950 -0.021 0.000 3.034 347 F HA -0.145 4.418 4.527 0.061 0.000 0.286 347 F C 0.292 176.085 175.800 -0.011 0.000 0.804 347 F CA -0.002 57.987 58.000 -0.019 0.000 1.161 347 F CB -2.081 36.904 39.000 -0.025 0.000 1.317 347 F HN 0.255 nan 8.300 nan 0.000 0.453 348 M N 2.260 121.909 119.600 0.080 0.000 2.146 348 M HA 0.291 4.808 4.480 0.062 0.000 0.357 348 M C -1.801 174.520 176.300 0.036 0.000 1.261 348 M CA -2.075 53.258 55.300 0.055 0.000 1.106 348 M CB 0.223 32.838 32.600 0.026 0.000 1.612 348 M HN -0.232 nan 8.290 nan 0.000 0.470 349 P HA 0.019 nan 4.420 nan 0.000 0.267 349 P C -0.399 176.911 177.300 0.017 0.000 1.200 349 P CA -0.066 63.056 63.100 0.037 0.000 0.772 349 P CB 0.620 32.344 31.700 0.040 0.000 0.855 350 S N 2.618 118.327 115.700 0.015 0.000 2.252 350 S HA 0.370 4.877 4.470 0.062 0.000 0.187 350 S C -2.401 172.198 174.600 -0.002 0.000 1.587 350 S CA -1.726 56.474 58.200 0.001 0.000 1.215 350 S CB -0.161 63.036 63.200 -0.004 0.000 1.085 350 S HN 0.259 nan 8.310 nan 0.000 0.466 351 P HA 0.591 nan 4.420 nan 0.000 0.272 351 P C 0.257 177.531 177.300 -0.044 0.000 1.223 351 P CA 0.200 63.285 63.100 -0.025 0.000 0.784 351 P CB 1.072 32.754 31.700 -0.029 0.000 0.923 352 G N 0.132 108.886 108.800 -0.076 0.000 2.336 352 G HA2 0.149 4.146 3.960 0.062 0.000 0.300 352 G HA3 0.149 4.146 3.960 0.062 0.000 0.300 352 G C -1.704 173.120 174.900 -0.128 0.000 1.375 352 G CA -0.860 44.190 45.100 -0.084 0.000 0.885 352 G HN 0.581 nan 8.290 nan 0.000 0.599 353 K N 0.328 120.668 120.400 -0.099 0.000 2.312 353 K HA 0.484 4.841 4.320 0.062 0.000 0.287 353 K C 0.063 176.626 176.600 -0.062 0.000 1.062 353 K CA -0.442 55.782 56.287 -0.105 0.000 0.934 353 K CB 0.932 33.395 32.500 -0.061 0.000 1.027 353 K HN 0.260 nan 8.250 nan 0.000 0.478 354 V N 6.905 126.774 119.914 -0.074 0.000 2.326 354 V HA 0.020 4.177 4.120 0.062 0.000 0.249 354 V C 0.927 177.049 176.094 0.046 0.000 1.114 354 V CA 0.080 62.376 62.300 -0.007 0.000 1.028 354 V CB 0.365 32.176 31.823 -0.019 0.000 1.170 354 V HN 0.849 nan 8.190 nan 0.000 0.494 355 K N 2.007 122.450 120.400 0.072 0.000 2.147 355 K HA -0.101 4.256 4.320 0.062 0.000 0.205 355 K C 0.583 177.306 176.600 0.205 0.000 1.049 355 K CA 1.159 57.510 56.287 0.106 0.000 0.936 355 K CB 0.003 32.554 32.500 0.085 0.000 0.722 355 K HN 0.762 nan 8.250 nan 0.000 0.446 356 H N -1.366 117.762 119.070 0.096 0.000 3.083 356 H HA 0.256 4.850 4.556 0.062 0.000 0.339 356 H C -2.120 173.331 175.328 0.205 0.000 1.020 356 H CA -1.207 54.918 56.048 0.128 0.000 1.360 356 H CB 0.525 30.335 29.762 0.080 0.000 1.811 356 H HN -0.037 nan 8.280 nan 0.000 0.493 357 F N 5.877 125.647 119.950 -0.300 0.000 2.449 357 F HA 0.455 5.018 4.527 0.060 0.000 0.342 357 F C -1.363 174.239 175.800 -0.329 0.000 1.127 357 F CA -0.675 57.169 58.000 -0.261 0.000 0.975 357 F CB 0.823 39.764 39.000 -0.099 0.000 1.146 357 F HN 0.735 nan 8.300 nan 0.000 0.444 358 H N 4.686 123.166 119.070 -0.984 0.000 2.609 358 H HA 0.694 5.288 4.556 0.062 0.000 0.344 358 H C -1.267 173.542 175.328 -0.864 0.000 1.040 358 H CA -0.479 55.057 56.048 -0.854 0.000 1.216 358 H CB 1.667 31.170 29.762 -0.432 0.000 1.529 358 H HN 0.839 nan 8.280 nan 0.000 0.519 359 A N 6.468 128.548 122.820 -1.234 0.000 2.309 359 A HA 0.469 4.826 4.320 0.062 0.000 0.298 359 A C -2.340 174.963 177.584 -0.468 0.000 1.165 359 A CA -1.552 50.062 52.037 -0.707 0.000 0.821 359 A CB 0.070 18.786 19.000 -0.473 0.000 1.102 359 A HN 0.663 nan 8.150 nan 0.000 0.500 360 P HA 0.427 nan 4.420 nan 0.000 0.272 360 P C 0.223 177.467 177.300 -0.093 0.000 1.240 360 P CA 0.224 63.265 63.100 -0.098 0.000 0.791 360 P CB 1.219 32.901 31.700 -0.030 0.000 0.978 361 G N -1.764 107.008 108.800 -0.046 0.000 2.827 361 G HA2 0.696 4.693 3.960 0.062 0.000 0.296 361 G HA3 0.696 4.693 3.960 0.062 0.000 0.296 361 G C -0.512 174.387 174.900 -0.001 0.000 1.362 361 G CA -0.289 44.793 45.100 -0.030 0.000 0.809 361 G HN 0.827 nan 8.290 nan 0.000 0.522 362 G N -0.565 108.238 108.800 0.005 0.000 2.483 362 G HA2 0.205 4.202 3.960 0.062 0.000 0.521 362 G HA3 0.205 4.202 3.960 0.062 0.000 0.521 362 G C -0.533 174.379 174.900 0.021 0.000 1.278 362 G CA -0.029 45.079 45.100 0.014 0.000 0.965 362 G HN 1.360 nan 8.290 nan 0.000 0.504 363 N N 1.180 119.895 118.700 0.024 0.000 2.452 363 N HA 0.517 5.294 4.740 0.062 0.000 0.266 363 N C 1.341 176.879 175.510 0.047 0.000 1.209 363 N CA 2.035 55.105 53.050 0.034 0.000 0.929 363 N CB 0.381 38.883 38.487 0.025 0.000 1.063 363 N HN 2.307 nan 8.380 nan 0.000 0.472 364 G N 1.861 110.707 108.800 0.076 0.000 2.160 364 G HA2 -0.191 3.806 3.960 0.062 0.000 0.244 364 G HA3 -0.191 3.806 3.960 0.062 0.000 0.244 364 G C -0.582 174.377 174.900 0.098 0.000 1.022 364 G CA 0.366 45.539 45.100 0.121 0.000 0.741 364 G HN 0.572 nan 8.290 nan 0.000 0.508 365 V N 0.633 120.584 119.914 0.061 0.000 2.407 365 V HA 0.682 4.839 4.120 0.062 0.000 0.291 365 V C 0.416 176.524 176.094 0.024 0.000 1.018 365 V CA -0.684 61.640 62.300 0.039 0.000 0.842 365 V CB 1.635 33.471 31.823 0.022 0.000 0.996 365 V HN 0.568 nan 8.190 nan 0.000 0.426 366 R N 3.842 124.353 120.500 0.019 0.000 2.637 366 R HA 0.869 5.246 4.340 0.062 0.000 0.291 366 R C -1.995 174.307 176.300 0.003 0.000 0.963 366 R CA -0.455 55.647 56.100 0.003 0.000 0.901 366 R CB 2.257 32.551 30.300 -0.011 0.000 1.160 366 R HN 0.468 nan 8.270 nan 0.000 0.457 367 V N 3.328 123.247 119.914 0.008 0.000 2.525 367 V HA 0.294 4.451 4.120 0.062 0.000 0.299 367 V C -1.359 174.754 176.094 0.031 0.000 1.034 367 V CA -0.849 61.467 62.300 0.026 0.000 0.863 367 V CB 1.949 33.801 31.823 0.048 0.000 0.999 367 V HN 0.799 nan 8.190 nan 0.000 0.423 368 D N 2.909 123.326 120.400 0.028 0.000 2.461 368 D HA 0.655 5.332 4.640 0.062 0.000 0.240 368 D C -0.431 175.898 176.300 0.048 0.000 1.094 368 D CA 0.256 54.276 54.000 0.033 0.000 0.868 368 D CB 1.716 42.527 40.800 0.019 0.000 1.062 368 D HN 0.522 nan 8.370 nan 0.000 0.530 369 S N 1.020 116.747 115.700 0.044 0.000 2.535 369 S HA 0.156 4.663 4.470 0.062 0.000 0.272 369 S C 0.029 174.609 174.600 -0.034 0.000 1.149 369 S CA -0.766 57.431 58.200 -0.005 0.000 0.888 369 S CB 0.659 63.798 63.200 -0.102 0.000 1.110 369 S HN 0.529 nan 8.310 nan 0.000 0.463 370 H N 4.178 123.156 119.070 -0.154 0.000 2.539 370 H HA 0.360 4.953 4.556 0.061 0.000 0.269 370 H C 0.369 175.500 175.328 -0.328 0.000 0.980 370 H CA -0.322 55.612 56.048 -0.190 0.000 1.152 370 H CB -0.460 29.188 29.762 -0.191 0.000 1.407 370 H HN 0.371 nan 8.280 nan 0.000 0.564 371 L N 1.975 122.707 121.223 -0.819 0.000 2.483 371 L HA 0.087 4.464 4.340 0.062 0.000 0.276 371 L C -0.268 176.269 176.870 -0.555 0.000 1.213 371 L CA 0.009 54.291 54.840 -0.932 0.000 0.843 371 L CB 0.183 41.386 42.059 -1.427 0.000 1.107 371 L HN 0.315 nan 8.230 nan 0.000 0.487 372 Y N -0.803 119.286 120.300 -0.351 0.000 2.624 372 Y HA 0.421 5.008 4.550 0.061 0.000 0.334 372 Y C -0.562 175.425 175.900 0.145 0.000 1.155 372 Y CA -1.382 56.733 58.100 0.025 0.000 1.046 372 Y CB 0.703 39.175 38.460 0.020 0.000 1.316 372 Y HN 0.350 nan 8.280 nan 0.000 0.457 373 S N 1.294 117.206 115.700 0.352 0.000 2.516 373 S HA 0.414 4.921 4.470 0.062 0.000 0.282 373 S C 1.052 175.781 174.600 0.216 0.000 1.286 373 S CA 0.854 59.204 58.200 0.250 0.000 1.066 373 S CB 0.274 63.650 63.200 0.294 0.000 0.884 373 S HN 1.829 nan 8.310 nan 0.000 0.491 374 G N 1.866 110.722 108.800 0.093 0.000 2.194 374 G HA2 -0.260 3.737 3.960 0.062 0.000 0.236 374 G HA3 -0.260 3.737 3.960 0.062 0.000 0.236 374 G C -0.173 174.704 174.900 -0.037 0.000 0.987 374 G CA -0.126 45.023 45.100 0.081 0.000 0.635 374 G HN 0.727 nan 8.290 nan 0.000 0.520 375 Y N 2.606 122.632 120.300 -0.457 0.000 2.319 375 Y HA 0.628 5.215 4.550 0.063 0.000 0.328 375 Y C 0.233 175.967 175.900 -0.276 0.000 1.133 375 Y CA -0.445 57.283 58.100 -0.620 0.000 1.265 375 Y CB 1.296 39.018 38.460 -1.230 0.000 1.218 375 Y HN 0.084 nan 8.280 nan 0.000 0.508 376 S N 5.436 120.620 115.700 -0.861 0.000 2.422 376 S HA 0.380 4.887 4.470 0.062 0.000 0.308 376 S C -0.862 173.152 174.600 -0.978 0.000 1.097 376 S CA -0.819 56.979 58.200 -0.670 0.000 1.099 376 S CB 0.720 63.724 63.200 -0.327 0.000 0.976 376 S HN 0.528 nan 8.310 nan 0.000 0.471 377 V N 7.210 126.766 119.914 -0.597 0.000 2.470 377 V HA 0.209 4.366 4.120 0.062 0.000 0.276 377 V C -1.637 174.385 176.094 -0.121 0.000 1.040 377 V CA -1.390 60.744 62.300 -0.277 0.000 1.008 377 V CB 0.092 31.874 31.823 -0.068 0.000 0.990 377 V HN 0.651 nan 8.190 nan 0.000 0.477 378 P HA 0.300 nan 4.420 nan 0.000 0.276 378 P C -2.262 175.035 177.300 -0.005 0.000 1.244 378 P CA -1.869 61.243 63.100 0.019 0.000 0.801 378 P CB 0.838 32.622 31.700 0.141 0.000 1.006 379 P HA 0.020 nan 4.420 nan 0.000 0.245 379 P C 0.604 177.804 177.300 -0.166 0.000 1.206 379 P CA 0.792 63.843 63.100 -0.082 0.000 0.781 379 P CB 0.106 31.764 31.700 -0.071 0.000 0.994 380 N N -1.085 117.374 118.700 -0.402 0.000 2.422 380 N HA 0.004 4.781 4.740 0.062 0.000 0.181 380 N C 0.383 175.505 175.510 -0.647 0.000 1.080 380 N CA 0.637 53.290 53.050 -0.661 0.000 0.893 380 N CB 0.036 37.910 38.487 -1.022 0.000 0.973 380 N HN 0.333 nan 8.380 nan 0.000 0.456 381 Y N 0.724 121.094 120.300 0.118 0.000 2.914 381 Y HA 0.165 4.752 4.550 0.062 0.000 0.315 381 Y C 0.477 176.435 175.900 0.096 0.000 1.345 381 Y CA -1.630 56.552 58.100 0.137 0.000 1.121 381 Y CB 0.096 38.656 38.460 0.167 0.000 1.363 381 Y HN -0.134 nan 8.280 nan 0.000 0.566 382 D N -0.257 120.302 120.400 0.265 0.000 2.346 382 D HA -0.060 4.617 4.640 0.062 0.000 0.236 382 D C 0.764 177.157 176.300 0.156 0.000 1.259 382 D CA 0.501 54.591 54.000 0.150 0.000 0.898 382 D CB 0.909 41.769 40.800 0.100 0.000 1.178 382 D HN 0.584 nan 8.370 nan 0.000 0.457 383 S N -0.547 115.225 115.700 0.121 0.000 2.575 383 S HA 0.032 4.538 4.470 0.062 0.000 0.215 383 S C 0.872 175.548 174.600 0.127 0.000 0.966 383 S CA -0.663 57.607 58.200 0.118 0.000 0.911 383 S CB -0.294 62.965 63.200 0.098 0.000 0.780 383 S HN 0.405 nan 8.310 nan 0.000 0.514 384 L N 3.506 124.812 121.223 0.137 0.000 2.433 384 L HA 0.298 4.675 4.340 0.062 0.000 0.275 384 L C 0.926 177.911 176.870 0.193 0.000 1.128 384 L CA 0.008 54.934 54.840 0.143 0.000 0.875 384 L CB 1.036 43.179 42.059 0.139 0.000 1.171 384 L HN 0.219 nan 8.230 nan 0.000 0.463 385 V N 2.039 122.035 119.914 0.137 0.000 3.523 385 V HA 0.724 4.881 4.120 0.062 0.000 0.255 385 V C 0.749 176.825 176.094 -0.029 0.000 1.226 385 V CA 0.590 62.931 62.300 0.068 0.000 1.092 385 V CB -0.366 31.436 31.823 -0.036 0.000 0.817 385 V HN 0.849 nan 8.190 nan 0.000 0.458 386 G N -0.334 108.487 108.800 0.035 0.000 2.489 386 G HA2 0.571 4.568 3.960 0.062 0.000 0.291 386 G HA3 0.571 4.568 3.960 0.062 0.000 0.291 386 G C -1.950 172.975 174.900 0.042 0.000 1.487 386 G CA -0.969 44.146 45.100 0.025 0.000 0.795 386 G HN 0.127 nan 8.290 nan 0.000 0.513 387 K N 0.258 120.677 120.400 0.033 0.000 2.502 387 K HA 0.596 4.953 4.320 0.062 0.000 0.254 387 K C -0.620 175.977 176.600 -0.005 0.000 0.947 387 K CA -0.589 55.700 56.287 0.004 0.000 0.834 387 K CB 2.621 35.121 32.500 -0.000 0.000 1.112 387 K HN 0.320 nan 8.250 nan 0.000 0.427 388 V N 5.232 125.129 119.914 -0.030 0.000 2.407 388 V HA 0.461 4.618 4.120 0.062 0.000 0.278 388 V C -0.240 175.836 176.094 -0.029 0.000 1.037 388 V CA -0.560 61.727 62.300 -0.023 0.000 0.900 388 V CB 0.794 32.601 31.823 -0.026 0.000 0.983 388 V HN 0.613 nan 8.190 nan 0.000 0.459 389 I N 4.453 125.018 120.570 -0.008 0.000 2.512 389 I HA 0.476 4.683 4.170 0.062 0.000 0.287 389 I C 0.094 176.232 176.117 0.035 0.000 1.069 389 I CA -0.243 61.058 61.300 0.003 0.000 1.056 389 I CB 2.420 40.407 38.000 -0.022 0.000 1.229 389 I HN 0.716 nan 8.210 nan 0.000 0.429 390 T N 1.978 116.571 114.554 0.066 0.000 2.940 390 T HA 0.671 5.058 4.350 0.062 0.000 0.288 390 T C -1.039 173.770 174.700 0.182 0.000 1.033 390 T CA -0.835 61.326 62.100 0.101 0.000 1.033 390 T CB 2.136 71.051 68.868 0.077 0.000 1.079 390 T HN 0.499 nan 8.240 nan 0.000 0.496 391 Y N -0.339 119.976 120.300 0.025 0.000 2.504 391 Y HA 0.620 5.171 4.550 0.001 0.000 0.344 391 Y C -0.291 175.630 175.900 0.036 0.000 1.023 391 Y CA -0.580 57.538 58.100 0.030 0.000 1.020 391 Y CB 1.811 40.279 38.460 0.013 0.000 1.282 391 Y HN 1.217 nan 8.280 nan 0.000 0.454 392 G N 1.184 109.675 108.800 -0.516 0.000 2.727 392 G HA2 0.488 4.485 3.960 0.062 0.000 0.289 392 G HA3 0.488 4.485 3.960 0.062 0.000 0.289 392 G C -0.277 174.313 174.900 -0.517 0.000 1.418 392 G CA -0.426 44.418 45.100 -0.426 0.000 0.818 392 G HN 0.931 nan 8.290 nan 0.000 0.486 393 A N -0.875 121.771 122.820 -0.289 0.000 2.015 393 A HA 0.293 4.650 4.320 0.062 0.000 0.219 393 A C 0.958 178.468 177.584 -0.122 0.000 1.163 393 A CA 2.386 54.309 52.037 -0.191 0.000 0.646 393 A CB -0.560 18.372 19.000 -0.113 0.000 0.806 393 A HN 0.899 nan 8.150 nan 0.000 0.448 394 D N -4.255 116.077 120.400 -0.113 0.000 2.664 394 D HA 0.298 4.975 4.640 0.062 0.000 0.292 394 D C 0.533 176.753 176.300 -0.134 0.000 1.214 394 D CA -0.642 53.303 54.000 -0.091 0.000 0.932 394 D CB 0.391 41.133 40.800 -0.097 0.000 1.420 394 D HN -0.077 nan 8.370 nan 0.000 0.471 395 R N -0.413 119.899 120.500 -0.313 0.000 2.073 395 R HA -0.147 4.230 4.340 0.062 0.000 0.234 395 R C 0.707 176.858 176.300 -0.249 0.000 1.134 395 R CA 1.808 57.585 56.100 -0.538 0.000 0.952 395 R CB -0.336 29.440 30.300 -0.873 0.000 0.850 395 R HN 0.426 nan 8.270 nan 0.000 0.433 396 D N 0.173 120.457 120.400 -0.193 0.000 2.133 396 D HA -0.215 4.462 4.640 0.062 0.000 0.195 396 D C 1.665 177.917 176.300 -0.080 0.000 0.997 396 D CA 1.484 55.411 54.000 -0.121 0.000 0.840 396 D CB -0.167 40.574 40.800 -0.099 0.000 0.947 396 D HN 0.460 nan 8.370 nan 0.000 0.452 397 E N 0.094 120.245 120.200 -0.082 0.000 2.106 397 E HA -0.103 4.284 4.350 0.062 0.000 0.192 397 E C 1.979 178.556 176.600 -0.039 0.000 0.984 397 E CA 0.934 57.297 56.400 -0.062 0.000 0.806 397 E CB 0.009 29.660 29.700 -0.082 0.000 0.750 397 E HN 0.185 nan 8.360 nan 0.000 0.458 398 A N 0.831 123.635 122.820 -0.028 0.000 1.933 398 A HA -0.145 4.212 4.320 0.062 0.000 0.218 398 A C 2.152 179.763 177.584 0.044 0.000 1.175 398 A CA 1.045 53.102 52.037 0.034 0.000 0.628 398 A CB -0.603 18.470 19.000 0.122 0.000 0.814 398 A HN 0.307 nan 8.150 nan 0.000 0.444 399 L N -0.821 120.412 121.223 0.016 0.000 2.046 399 L HA -0.189 4.188 4.340 0.062 0.000 0.208 399 L C 3.117 180.007 176.870 0.034 0.000 1.077 399 L CA 1.081 55.941 54.840 0.033 0.000 0.747 399 L CB -0.500 41.556 42.059 -0.006 0.000 0.896 399 L HN 0.432 nan 8.230 nan 0.000 0.432 400 A N 0.088 122.915 122.820 0.010 0.000 1.908 400 A HA -0.223 4.134 4.320 0.062 0.000 0.218 400 A C 2.362 179.959 177.584 0.022 0.000 1.181 400 A CA 1.660 53.704 52.037 0.012 0.000 0.627 400 A CB -0.482 18.517 19.000 -0.003 0.000 0.818 400 A HN 0.343 nan 8.150 nan 0.000 0.445 401 R N -1.982 118.531 120.500 0.022 0.000 2.115 401 R HA -0.028 4.349 4.340 0.062 0.000 0.226 401 R C 2.117 178.439 176.300 0.038 0.000 1.100 401 R CA 1.405 57.522 56.100 0.027 0.000 0.980 401 R CB -0.305 30.012 30.300 0.028 0.000 0.875 401 R HN 0.539 nan 8.270 nan 0.000 0.445 402 M N 0.845 120.474 119.600 0.048 0.000 2.132 402 M HA -0.094 4.423 4.480 0.062 0.000 0.263 402 M C 1.854 178.186 176.300 0.054 0.000 1.065 402 M CA 1.650 56.982 55.300 0.053 0.000 1.122 402 M CB -0.053 32.591 32.600 0.074 0.000 1.365 402 M HN -0.093 nan 8.290 nan 0.000 0.411 403 R N -0.063 120.471 120.500 0.058 0.000 2.097 403 R HA -0.197 4.180 4.340 0.062 0.000 0.236 403 R C 2.129 178.456 176.300 0.045 0.000 1.135 403 R CA 2.285 58.418 56.100 0.056 0.000 0.934 403 R CB -1.010 29.320 30.300 0.050 0.000 0.846 403 R HN 0.605 nan 8.270 nan 0.000 0.431 404 N N 0.008 118.730 118.700 0.037 0.000 2.021 404 N HA -0.242 4.535 4.740 0.062 0.000 0.198 404 N C 1.905 177.435 175.510 0.033 0.000 1.041 404 N CA 1.224 54.293 53.050 0.032 0.000 0.862 404 N CB -0.227 38.275 38.487 0.026 0.000 1.048 404 N HN 0.272 nan 8.380 nan 0.000 0.427 405 A N 1.620 124.459 122.820 0.031 0.000 1.883 405 A HA -0.144 4.213 4.320 0.062 0.000 0.217 405 A C 2.226 179.828 177.584 0.030 0.000 1.186 405 A CA 1.253 53.305 52.037 0.025 0.000 0.624 405 A CB -0.924 18.088 19.000 0.021 0.000 0.822 405 A HN 0.213 nan 8.150 nan 0.000 0.444 406 L N -0.551 120.696 121.223 0.039 0.000 2.127 406 L HA -0.209 4.168 4.340 0.062 0.000 0.211 406 L C 1.898 178.799 176.870 0.052 0.000 1.089 406 L CA 1.362 56.232 54.840 0.050 0.000 0.757 406 L CB -0.652 41.447 42.059 0.067 0.000 0.899 406 L HN 0.308 nan 8.230 nan 0.000 0.434 407 D N -0.040 120.388 120.400 0.046 0.000 2.219 407 D HA -0.152 4.525 4.640 0.062 0.000 0.205 407 D C 1.958 178.285 176.300 0.045 0.000 0.970 407 D CA 1.070 55.096 54.000 0.043 0.000 0.851 407 D CB 0.079 40.901 40.800 0.037 0.000 0.943 407 D HN 0.454 nan 8.370 nan 0.000 0.488 408 E N -0.436 119.794 120.200 0.050 0.000 2.415 408 E HA 0.045 4.432 4.350 0.062 0.000 0.197 408 E C 0.425 177.077 176.600 0.087 0.000 1.007 408 E CA -0.384 56.061 56.400 0.074 0.000 0.890 408 E CB 0.471 30.219 29.700 0.080 0.000 0.891 408 E HN 0.068 nan 8.360 nan 0.000 0.496 409 L N 2.166 123.419 121.223 0.049 0.000 2.477 409 L HA 0.129 4.506 4.340 0.062 0.000 0.272 409 L C -0.683 176.218 176.870 0.052 0.000 1.157 409 L CA 0.706 55.566 54.840 0.033 0.000 0.889 409 L CB 0.232 42.323 42.059 0.053 0.000 1.158 409 L HN -0.042 nan 8.230 nan 0.000 0.473 410 I N 6.080 126.666 120.570 0.026 0.000 2.439 410 I HA 0.263 4.470 4.170 0.062 0.000 0.285 410 I C -0.814 175.358 176.117 0.090 0.000 1.021 410 I CA -0.631 60.697 61.300 0.046 0.000 1.091 410 I CB 1.717 39.735 38.000 0.030 0.000 1.242 410 I HN 0.219 nan 8.210 nan 0.000 0.439 411 V N 4.411 124.405 119.914 0.134 0.000 2.260 411 V HA 0.205 4.362 4.120 0.062 0.000 0.263 411 V C -0.312 175.846 176.094 0.106 0.000 1.036 411 V CA -0.485 61.913 62.300 0.163 0.000 0.874 411 V CB 0.872 32.779 31.823 0.141 0.000 1.116 411 V HN 0.610 nan 8.190 nan 0.000 0.454 412 D N 2.420 122.891 120.400 0.117 0.000 2.312 412 D HA 0.542 5.219 4.640 0.062 0.000 0.252 412 D C 1.080 177.432 176.300 0.087 0.000 1.150 412 D CA 1.642 55.710 54.000 0.113 0.000 0.870 412 D CB 1.646 42.552 40.800 0.177 0.000 1.153 412 D HN 0.615 nan 8.370 nan 0.000 0.457 413 G N 2.774 111.607 108.800 0.055 0.000 2.428 413 G HA2 -0.140 3.857 3.960 0.062 0.000 0.199 413 G HA3 -0.140 3.857 3.960 0.062 0.000 0.199 413 G C 0.373 175.279 174.900 0.011 0.000 1.005 413 G CA 0.182 45.300 45.100 0.031 0.000 0.671 413 G HN 0.693 nan 8.290 nan 0.000 0.485 414 I N -2.349 118.229 120.570 0.013 0.000 3.174 414 I HA 0.798 5.004 4.170 0.062 0.000 0.313 414 I C -0.523 175.599 176.117 0.008 0.000 1.155 414 I CA -1.531 59.770 61.300 0.003 0.000 0.977 414 I CB 1.863 39.859 38.000 -0.007 0.000 1.248 414 I HN -0.105 nan 8.210 nan 0.000 0.453 415 K N 1.566 121.965 120.400 -0.001 0.000 2.174 415 K HA 0.564 4.921 4.320 0.062 0.000 0.275 415 K C -0.338 176.262 176.600 0.000 0.000 1.015 415 K CA -0.331 55.952 56.287 -0.007 0.000 0.933 415 K CB 1.652 34.136 32.500 -0.028 0.000 1.025 415 K HN 0.875 nan 8.250 nan 0.000 0.463 416 T N -1.540 113.017 114.554 0.004 0.000 2.864 416 T HA 0.209 4.596 4.350 0.062 0.000 0.289 416 T C 0.302 175.001 174.700 -0.002 0.000 1.082 416 T CA -1.019 61.094 62.100 0.022 0.000 1.009 416 T CB 0.941 69.842 68.868 0.056 0.000 1.234 416 T HN 0.575 nan 8.240 nan 0.000 0.526 417 N N -0.337 118.376 118.700 0.021 0.000 2.362 417 N HA 0.091 4.868 4.740 0.062 0.000 0.211 417 N C 0.981 176.506 175.510 0.024 0.000 1.170 417 N CA -0.157 52.876 53.050 -0.029 0.000 0.828 417 N CB -0.600 37.863 38.487 -0.041 0.000 1.034 417 N HN 0.621 nan 8.380 nan 0.000 0.475 418 T N 0.582 115.193 114.554 0.095 0.000 2.746 418 T HA -0.100 4.287 4.350 0.062 0.000 0.267 418 T C 1.369 176.131 174.700 0.103 0.000 1.039 418 T CA 1.176 63.369 62.100 0.155 0.000 1.142 418 T CB 0.011 68.946 68.868 0.112 0.000 0.866 418 T HN 0.262 nan 8.240 nan 0.000 0.444 419 E N 0.784 121.005 120.200 0.035 0.000 2.204 419 E HA -0.036 4.351 4.350 0.062 0.000 0.194 419 E C 2.162 178.759 176.600 -0.006 0.000 0.989 419 E CA 0.458 56.868 56.400 0.016 0.000 0.824 419 E CB -0.370 29.326 29.700 -0.008 0.000 0.756 419 E HN 0.343 nan 8.360 nan 0.000 0.477 420 L N 0.976 122.162 121.223 -0.062 0.000 2.056 420 L HA -0.152 4.225 4.340 0.062 0.000 0.207 420 L C 2.210 179.023 176.870 -0.095 0.000 1.078 420 L CA 1.777 56.552 54.840 -0.108 0.000 0.749 420 L CB -0.490 41.459 42.059 -0.183 0.000 0.901 420 L HN 0.109 nan 8.230 nan 0.000 0.433 421 H N 0.290 119.374 119.070 0.023 0.000 2.353 421 H HA -0.118 4.476 4.556 0.063 0.000 0.300 421 H C 2.192 177.544 175.328 0.039 0.000 1.090 421 H CA 1.629 57.692 56.048 0.024 0.000 1.327 421 H CB -0.088 29.694 29.762 0.033 0.000 1.383 421 H HN 0.416 nan 8.280 nan 0.000 0.508 422 K N 0.317 120.810 120.400 0.155 0.000 2.074 422 K HA -0.185 4.172 4.320 0.062 0.000 0.209 422 K C 1.942 178.596 176.600 0.089 0.000 1.048 422 K CA 1.708 58.059 56.287 0.107 0.000 0.926 422 K CB -0.123 32.423 32.500 0.078 0.000 0.713 422 K HN 0.225 nan 8.250 nan 0.000 0.444 423 D N 0.819 121.259 120.400 0.067 0.000 2.097 423 D HA -0.103 4.574 4.640 0.062 0.000 0.197 423 D C 1.910 178.264 176.300 0.089 0.000 0.984 423 D CA 0.842 54.880 54.000 0.063 0.000 0.826 423 D CB 0.045 40.866 40.800 0.036 0.000 0.973 423 D HN 0.034 nan 8.370 nan 0.000 0.460 424 L N 0.199 121.467 121.223 0.075 0.000 2.042 424 L HA -0.129 4.248 4.340 0.062 0.000 0.210 424 L C 2.371 179.363 176.870 0.203 0.000 1.076 424 L CA 1.116 55.997 54.840 0.068 0.000 0.749 424 L CB -0.479 41.540 42.059 -0.066 0.000 0.893 424 L HN 0.183 nan 8.230 nan 0.000 0.432 425 V N -3.333 116.709 119.914 0.213 0.000 3.510 425 V HA -0.062 4.095 4.120 0.062 0.000 0.270 425 V C 1.706 177.910 176.094 0.184 0.000 1.201 425 V CA 0.919 63.376 62.300 0.261 0.000 1.166 425 V CB -0.689 31.255 31.823 0.202 0.000 0.825 425 V HN 0.398 nan 8.190 nan 0.000 0.484 426 R N 0.095 120.688 120.500 0.155 0.000 2.476 426 R HA 0.270 4.646 4.340 0.062 0.000 0.276 426 R C 0.104 176.477 176.300 0.122 0.000 0.941 426 R CA -0.046 56.122 56.100 0.114 0.000 1.088 426 R CB 0.288 30.639 30.300 0.084 0.000 1.216 426 R HN 0.546 nan 8.270 nan 0.000 0.533 427 D N 0.407 120.909 120.400 0.171 0.000 2.390 427 D HA 0.111 4.788 4.640 0.062 0.000 0.249 427 D C 1.085 177.482 176.300 0.163 0.000 1.144 427 D CA 0.057 54.169 54.000 0.187 0.000 0.880 427 D CB 1.380 42.335 40.800 0.258 0.000 1.182 427 D HN 0.132 nan 8.370 nan 0.000 0.451 428 A N 4.075 126.969 122.820 0.123 0.000 1.877 428 A HA -0.029 4.328 4.320 0.062 0.000 0.216 428 A C 2.129 179.738 177.584 0.042 0.000 1.186 428 A CA 1.816 53.896 52.037 0.072 0.000 0.620 428 A CB -1.000 18.038 19.000 0.064 0.000 0.822 428 A HN 0.694 nan 8.150 nan 0.000 0.443 429 A N -1.492 121.358 122.820 0.051 0.000 1.902 429 A HA -0.046 4.311 4.320 0.062 0.000 0.217 429 A C 2.116 179.642 177.584 -0.097 0.000 1.181 429 A CA 1.554 53.549 52.037 -0.070 0.000 0.623 429 A CB -0.657 18.219 19.000 -0.206 0.000 0.818 429 A HN 0.653 nan 8.150 nan 0.000 0.443 430 F N -0.160 119.694 119.950 -0.161 0.000 2.187 430 F HA -0.153 4.411 4.527 0.062 0.000 0.295 430 F C 2.392 178.159 175.800 -0.055 0.000 1.091 430 F CA 1.492 59.424 58.000 -0.114 0.000 1.308 430 F CB -0.173 38.817 39.000 -0.017 0.000 1.030 430 F HN 0.276 nan 8.300 nan 0.000 0.487 431 C N 0.894 120.155 119.300 -0.065 0.000 2.410 431 C HA -0.167 4.330 4.460 0.062 0.000 0.281 431 C C 2.730 177.613 174.990 -0.178 0.000 1.318 431 C CA 1.290 60.223 59.018 -0.141 0.000 1.776 431 C CB -1.170 26.556 27.740 -0.025 0.000 1.942 431 C HN 0.478 nan 8.230 nan 0.000 0.508 432 K N 0.353 120.669 120.400 -0.139 0.000 2.025 432 K HA 0.198 4.555 4.320 0.062 0.000 0.207 432 K C 0.953 177.445 176.600 -0.181 0.000 1.049 432 K CA 1.385 57.594 56.287 -0.130 0.000 0.933 432 K CB -0.206 32.242 32.500 -0.086 0.000 0.714 432 K HN 0.558 nan 8.250 nan 0.000 0.438 433 G N -1.857 106.801 108.800 -0.236 0.000 2.619 433 G HA2 0.148 4.145 3.960 0.062 0.000 0.686 433 G HA3 0.148 4.145 3.960 0.062 0.000 0.686 433 G C 0.261 175.077 174.900 -0.141 0.000 1.256 433 G CA -0.350 44.594 45.100 -0.260 0.000 0.826 433 G HN 0.721 nan 8.290 nan 0.000 0.619 434 G N -1.922 106.823 108.800 -0.092 0.000 2.225 434 G HA2 0.207 4.204 3.960 0.062 0.000 0.264 434 G HA3 0.207 4.204 3.960 0.062 0.000 0.264 434 G C 1.061 175.957 174.900 -0.007 0.000 1.060 434 G CA 1.179 46.265 45.100 -0.024 0.000 0.833 434 G HN 2.427 nan 8.290 nan 0.000 0.498 435 V N -1.381 118.529 119.914 -0.006 0.000 2.924 435 V HA 0.692 4.849 4.120 0.062 0.000 0.305 435 V C 0.651 176.787 176.094 0.070 0.000 1.073 435 V CA -0.642 61.637 62.300 -0.034 0.000 1.098 435 V CB 1.241 32.942 31.823 -0.203 0.000 1.000 435 V HN 0.840 nan 8.190 nan 0.000 0.484 436 N N 3.198 121.956 118.700 0.096 0.000 2.413 436 N HA 0.277 5.054 4.740 0.062 0.000 0.266 436 N C 0.813 176.365 175.510 0.069 0.000 1.238 436 N CA -0.211 52.889 53.050 0.084 0.000 0.972 436 N CB 0.483 39.019 38.487 0.083 0.000 1.210 436 N HN 0.873 nan 8.380 nan 0.000 0.547 437 I N -3.704 116.821 120.570 -0.075 0.000 2.700 437 I HA -0.117 4.090 4.170 0.062 0.000 0.261 437 I C 0.592 176.620 176.117 -0.149 0.000 1.219 437 I CA 1.168 62.389 61.300 -0.131 0.000 1.463 437 I CB -0.480 37.395 38.000 -0.208 0.000 1.092 437 I HN 0.414 nan 8.210 nan 0.000 0.452 438 H N -0.830 118.323 119.070 0.137 0.000 2.551 438 H HA 0.058 4.651 4.556 0.063 0.000 0.271 438 H C 1.472 176.866 175.328 0.110 0.000 0.984 438 H CA 0.388 56.508 56.048 0.119 0.000 1.164 438 H CB -0.158 29.678 29.762 0.123 0.000 1.437 438 H HN 0.490 nan 8.280 nan 0.000 0.550 439 Y N 1.392 121.760 120.300 0.113 0.000 2.220 439 Y HA -0.157 4.431 4.550 0.063 0.000 0.291 439 Y C 2.262 178.192 175.900 0.050 0.000 1.129 439 Y CA 0.749 58.901 58.100 0.087 0.000 1.161 439 Y CB -0.214 38.297 38.460 0.085 0.000 0.997 439 Y HN 0.089 nan 8.280 nan 0.000 0.522 440 L N 0.890 122.098 121.223 -0.026 0.000 2.017 440 L HA -0.158 4.219 4.340 0.062 0.000 0.208 440 L C 2.061 178.825 176.870 -0.177 0.000 1.073 440 L CA 2.060 56.820 54.840 -0.133 0.000 0.745 440 L CB -0.965 41.072 42.059 -0.038 0.000 0.894 440 L HN 0.310 nan 8.230 nan 0.000 0.432 441 E N -0.531 119.602 120.200 -0.110 0.000 2.106 441 E HA -0.262 4.125 4.350 0.062 0.000 0.192 441 E C 2.115 178.652 176.600 -0.105 0.000 0.984 441 E CA 1.144 57.483 56.400 -0.101 0.000 0.806 441 E CB -0.172 29.485 29.700 -0.071 0.000 0.750 441 E HN 0.467 nan 8.360 nan 0.000 0.458 442 K N 1.788 122.121 120.400 -0.112 0.000 2.032 442 K HA -0.226 4.131 4.320 0.062 0.000 0.209 442 K C 2.199 178.680 176.600 -0.199 0.000 1.048 442 K CA 1.384 57.599 56.287 -0.121 0.000 0.927 442 K CB -0.047 32.404 32.500 -0.082 0.000 0.712 442 K HN -0.096 nan 8.250 nan 0.000 0.441 443 K N 0.781 120.954 120.400 -0.378 0.000 2.103 443 K HA -0.140 4.217 4.320 0.062 0.000 0.207 443 K C 2.189 178.689 176.600 -0.166 0.000 1.048 443 K CA 1.246 57.318 56.287 -0.358 0.000 0.930 443 K CB -0.045 32.121 32.500 -0.557 0.000 0.716 443 K HN 0.221 nan 8.250 nan 0.000 0.444 444 L N -0.964 120.180 121.223 -0.131 0.000 2.131 444 L HA -0.036 4.341 4.340 0.062 0.000 0.206 444 L C 1.780 178.637 176.870 -0.023 0.000 1.087 444 L CA 1.056 55.863 54.840 -0.055 0.000 0.767 444 L CB -0.213 41.828 42.059 -0.029 0.000 0.917 444 L HN 0.675 nan 8.230 nan 0.000 0.441 445 G N -0.095 108.687 108.800 -0.031 0.000 4.492 445 G HA2 -0.310 3.687 3.960 0.062 0.000 0.265 445 G HA3 -0.310 3.687 3.960 0.062 0.000 0.265 445 G C 0.266 175.142 174.900 -0.040 0.000 1.702 445 G CA -0.065 45.004 45.100 -0.053 0.000 1.266 445 G HN 0.110 nan 8.290 nan 0.000 0.643 446 M N 2.830 122.404 119.600 -0.043 0.000 2.383 446 M HA 0.561 5.077 4.480 0.062 0.000 0.337 446 M C -0.099 176.191 176.300 -0.017 0.000 1.422 446 M CA 0.626 55.910 55.300 -0.026 0.000 1.333 446 M CB 0.508 33.094 32.600 -0.024 0.000 1.488 446 M HN 0.697 nan 8.290 nan 0.000 0.454 447 D N 0.000 120.393 120.400 -0.012 0.000 6.856 447 D HA 0.000 4.677 4.640 0.062 0.000 0.175 447 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 447 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 447 D HN 0.000 nan 8.370 nan 0.000 0.683