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 3my7_1_B DATA FIRST_RESID 2 DATA SEQUENCE PVTNXAELDA XIARVKKAQE EFATYSQEQV DKIFRAASLA ANQARIPLAQ DATA SEQUENCE QAVEESGXGI VEDKVIKNHF ASEFIYNKYK DEQTCGILEE DDNLGTXTIA DATA SEQUENCE EPVGIICGIV PTTNPTSTAI FKSLISLKTR NGIIFSPHPR AKNSTNDAAK DATA SEQUENCE LVLDAAVAAG APKDIIGWID QPSVELSNAL XKHDDIALIL ATGGPGXVKA DATA SEQUENCE AYSSGKPAIG VXXGNVPVVI DETADIKRAV ASVLXSKTFD NGVVCASEQA DATA SEQUENCE VIVVDEVYDE VKERFASHKA HVLSKTDADK VRKVLLIXXA LNAKIVGQPA DATA SEQUENCE TAIAEXAGVK VPADTKVLIG EGLGKVSYDD AFAHEKLSPT LGXFRADNFE DATA SEQUENCE DAVAQAVTXV EIGGIGHTSG LYTNQDVNAD RIRYFGDKXK TARILINIPT DATA SEQUENCE THXXXXXXXX XXXXXXXXXX XXXXXXXXXX XNVGPKHLIN KKTVAKRA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.281 177.300 -0.031 0.000 1.155 2 P CA 0.000 63.090 63.100 -0.018 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 3 V N 1.866 121.771 119.914 -0.014 0.000 2.340 3 V HA 0.418 4.540 4.120 0.003 0.000 0.277 3 V C 0.831 176.935 176.094 0.017 0.000 1.017 3 V CA 0.291 62.580 62.300 -0.019 0.000 0.820 3 V CB 1.402 33.191 31.823 -0.057 0.000 1.028 3 V HN 0.845 nan 8.190 nan 0.000 0.436 4 T N -0.446 114.114 114.554 0.011 0.000 2.993 4 T HA 0.239 4.591 4.350 0.003 0.000 0.260 4 T C 0.401 175.108 174.700 0.012 0.000 0.939 4 T CA 0.188 62.299 62.100 0.018 0.000 0.886 4 T CB 0.126 69.004 68.868 0.017 0.000 1.209 4 T HN 0.663 nan 8.240 nan 0.000 0.518 8 E N 0.188 120.378 120.200 -0.018 0.000 2.110 8 E HA -0.162 4.190 4.350 0.003 0.000 0.193 8 E C 1.844 178.412 176.600 -0.052 0.000 0.988 8 E CA 1.477 57.857 56.400 -0.034 0.000 0.804 8 E CB -0.117 29.566 29.700 -0.029 0.000 0.745 8 E HN 0.527 nan 8.360 nan 0.000 0.458 9 L N 1.630 122.828 121.223 -0.042 0.000 1.976 9 L HA -0.201 4.141 4.340 0.003 0.000 0.209 9 L C 1.629 178.446 176.870 -0.087 0.000 1.071 9 L CA 1.971 56.773 54.840 -0.062 0.000 0.746 9 L CB -0.396 41.643 42.059 -0.034 0.000 0.890 9 L HN -0.027 nan 8.230 nan 0.000 0.432 10 D N 0.439 120.815 120.400 -0.040 0.000 2.133 10 D HA -0.120 4.522 4.640 0.003 0.000 0.195 10 D C 1.247 177.520 176.300 -0.046 0.000 0.997 10 D CA 1.238 55.227 54.000 -0.017 0.000 0.840 10 D CB -0.439 40.400 40.800 0.064 0.000 0.947 10 D HN 0.516 nan 8.370 nan 0.000 0.452 14 A N 1.464 124.218 122.820 -0.111 0.000 1.908 14 A HA -0.177 4.145 4.320 0.003 0.000 0.218 14 A C 2.162 179.708 177.584 -0.064 0.000 1.181 14 A CA 2.058 54.059 52.037 -0.060 0.000 0.627 14 A CB -0.544 18.436 19.000 -0.035 0.000 0.818 14 A HN 0.380 nan 8.150 nan 0.000 0.445 15 R N -0.758 119.692 120.500 -0.083 0.000 2.092 15 R HA -0.058 4.284 4.340 0.003 0.000 0.231 15 R C 2.010 178.258 176.300 -0.087 0.000 1.119 15 R CA 1.395 57.445 56.100 -0.082 0.000 0.970 15 R CB -0.526 29.714 30.300 -0.101 0.000 0.864 15 R HN 0.418 nan 8.270 nan 0.000 0.440 16 V N 1.563 121.413 119.914 -0.107 0.000 2.358 16 V HA -0.252 3.870 4.120 0.003 0.000 0.246 16 V C 2.395 178.448 176.094 -0.068 0.000 1.047 16 V CA 1.710 63.950 62.300 -0.102 0.000 1.035 16 V CB -0.505 31.242 31.823 -0.126 0.000 0.658 16 V HN 0.303 nan 8.190 nan 0.000 0.452 17 K N 1.105 121.468 120.400 -0.061 0.000 2.001 17 K HA -0.286 4.036 4.320 0.003 0.000 0.214 17 K C 2.428 179.018 176.600 -0.017 0.000 1.050 17 K CA 2.634 58.902 56.287 -0.033 0.000 0.934 17 K CB -0.398 32.089 32.500 -0.023 0.000 0.718 17 K HN 0.414 nan 8.250 nan 0.000 0.443 18 K N 0.341 120.729 120.400 -0.019 0.000 2.063 18 K HA -0.109 4.214 4.320 0.003 0.000 0.208 18 K C 2.188 178.787 176.600 -0.002 0.000 1.048 18 K CA 1.926 58.209 56.287 -0.007 0.000 0.928 18 K CB -1.375 31.118 32.500 -0.012 0.000 0.713 18 K HN 0.502 nan 8.250 nan 0.000 0.442 19 A N 0.347 123.152 122.820 -0.024 0.000 1.902 19 A HA -0.217 4.105 4.320 0.003 0.000 0.217 19 A C 2.377 179.963 177.584 0.003 0.000 1.181 19 A CA 1.825 53.842 52.037 -0.035 0.000 0.623 19 A CB -0.319 18.630 19.000 -0.086 0.000 0.818 19 A HN 0.595 nan 8.150 nan 0.000 0.443 20 Q N -0.124 119.687 119.800 0.018 0.000 2.079 20 Q HA -0.198 4.144 4.340 0.003 0.000 0.200 20 Q C 1.920 177.968 176.000 0.079 0.000 0.974 20 Q CA 2.015 57.864 55.803 0.077 0.000 0.840 20 Q CB -0.252 28.509 28.738 0.038 0.000 0.898 20 Q HN 0.803 nan 8.270 nan 0.000 0.430 21 E N 0.235 120.462 120.200 0.046 0.000 2.085 21 E HA -0.216 4.136 4.350 0.003 0.000 0.194 21 E C 1.815 178.463 176.600 0.081 0.000 0.994 21 E CA 1.469 57.897 56.400 0.047 0.000 0.801 21 E CB 0.107 29.825 29.700 0.029 0.000 0.743 21 E HN 0.402 nan 8.360 nan 0.000 0.453 22 E N -0.505 119.754 120.200 0.097 0.000 2.077 22 E HA -0.189 4.163 4.350 0.003 0.000 0.193 22 E C 1.755 178.511 176.600 0.260 0.000 0.989 22 E CA 0.980 57.478 56.400 0.163 0.000 0.800 22 E CB -0.168 29.618 29.700 0.142 0.000 0.746 22 E HN 0.234 nan 8.360 nan 0.000 0.452 23 F N 1.066 120.971 119.950 -0.076 0.000 2.234 23 F HA -0.026 4.503 4.527 0.003 0.000 0.299 23 F C 2.065 177.799 175.800 -0.110 0.000 1.087 23 F CA 0.891 58.715 58.000 -0.294 0.000 1.340 23 F CB -0.624 38.189 39.000 -0.313 0.000 1.031 23 F HN -0.049 nan 8.300 nan 0.000 0.500 24 A N -0.686 122.150 122.820 0.028 0.000 2.076 24 A HA -0.191 4.131 4.320 0.003 0.000 0.220 24 A C 1.944 179.531 177.584 0.005 0.000 1.160 24 A CA 2.067 54.073 52.037 -0.052 0.000 0.653 24 A CB -1.328 17.663 19.000 -0.015 0.000 0.801 24 A HN 0.439 nan 8.150 nan 0.000 0.455 25 T N -4.509 110.126 114.554 0.136 0.000 3.105 25 T HA 0.308 4.660 4.350 0.003 0.000 0.253 25 T C 0.242 175.049 174.700 0.179 0.000 1.047 25 T CA -0.429 61.748 62.100 0.129 0.000 0.944 25 T CB -0.526 68.409 68.868 0.111 0.000 1.016 25 T HN 0.342 nan 8.240 nan 0.000 0.544 26 Y N 3.039 123.322 120.300 -0.028 0.000 2.336 26 Y HA 0.366 4.918 4.550 0.004 0.000 0.331 26 Y C 1.331 177.211 175.900 -0.033 0.000 1.211 26 Y CA -0.973 57.129 58.100 0.003 0.000 1.346 26 Y CB 0.832 39.321 38.460 0.049 0.000 1.271 26 Y HN 0.269 nan 8.280 nan 0.000 0.538 27 S N 1.382 117.131 115.700 0.081 0.000 2.592 27 S HA 0.021 4.493 4.470 0.003 0.000 0.271 27 S C 0.785 175.421 174.600 0.060 0.000 1.326 27 S CA -0.843 57.381 58.200 0.040 0.000 1.024 27 S CB 1.570 64.775 63.200 0.008 0.000 0.921 27 S HN 0.806 nan 8.310 nan 0.000 0.527 28 Q N 1.385 121.201 119.800 0.027 0.000 2.135 28 Q HA -0.088 4.255 4.340 0.003 0.000 0.204 28 Q C 2.484 178.518 176.000 0.056 0.000 0.981 28 Q CA 2.501 58.317 55.803 0.022 0.000 0.856 28 Q CB -1.054 27.684 28.738 0.000 0.000 0.902 28 Q HN 0.994 nan 8.270 nan 0.000 0.425 29 E N -0.507 119.727 120.200 0.056 0.000 2.058 29 E HA -0.280 4.072 4.350 0.003 0.000 0.194 29 E C 1.963 178.628 176.600 0.109 0.000 0.997 29 E CA 2.243 58.686 56.400 0.072 0.000 0.801 29 E CB -1.546 28.183 29.700 0.049 0.000 0.746 29 E HN 0.737 nan 8.360 nan 0.000 0.450 30 Q N 0.051 119.924 119.800 0.121 0.000 2.046 30 Q HA 0.047 4.389 4.340 0.003 0.000 0.200 30 Q C 2.768 178.936 176.000 0.282 0.000 0.975 30 Q CA 1.749 57.666 55.803 0.190 0.000 0.836 30 Q CB -1.069 27.775 28.738 0.177 0.000 0.896 30 Q HN 0.586 nan 8.270 nan 0.000 0.428 31 V N 2.078 122.152 119.914 0.266 0.000 2.282 31 V HA -0.332 3.790 4.120 0.003 0.000 0.249 31 V C 2.123 178.355 176.094 0.230 0.000 1.057 31 V CA 2.276 64.710 62.300 0.223 0.000 1.032 31 V CB -0.757 31.094 31.823 0.047 0.000 0.645 31 V HN 0.651 nan 8.190 nan 0.000 0.447 32 D N -0.294 120.221 120.400 0.191 0.000 2.117 32 D HA -0.181 4.461 4.640 0.003 0.000 0.197 32 D C 2.172 178.650 176.300 0.298 0.000 0.987 32 D CA 1.425 55.577 54.000 0.254 0.000 0.829 32 D CB -0.300 40.609 40.800 0.183 0.000 0.961 32 D HN 0.432 nan 8.370 nan 0.000 0.460 33 K N 0.666 121.200 120.400 0.224 0.000 2.057 33 K HA -0.110 4.213 4.320 0.003 0.000 0.207 33 K C 2.212 178.928 176.600 0.194 0.000 1.049 33 K CA 0.761 57.159 56.287 0.184 0.000 0.931 33 K CB -0.182 32.405 32.500 0.145 0.000 0.714 33 K HN 0.118 nan 8.250 nan 0.000 0.440 34 I N 0.484 121.199 120.570 0.243 0.000 2.361 34 I HA -0.235 3.937 4.170 0.003 0.000 0.251 34 I C 2.211 178.490 176.117 0.269 0.000 1.133 34 I CA 0.847 62.286 61.300 0.233 0.000 1.413 34 I CB -0.223 37.940 38.000 0.272 0.000 1.073 34 I HN 0.145 nan 8.210 nan 0.000 0.424 35 F N 1.676 121.727 119.950 0.168 0.000 2.187 35 F HA -0.105 4.424 4.527 0.003 0.000 0.295 35 F C 2.564 178.490 175.800 0.210 0.000 1.091 35 F CA 1.208 59.325 58.000 0.196 0.000 1.308 35 F CB -0.275 38.853 39.000 0.214 0.000 1.030 35 F HN -0.159 nan 8.300 nan 0.000 0.487 36 R N 1.390 121.985 120.500 0.158 0.000 2.083 36 R HA -0.086 4.256 4.340 0.003 0.000 0.237 36 R C 2.157 178.324 176.300 -0.221 0.000 1.137 36 R CA 2.008 58.023 56.100 -0.141 0.000 0.951 36 R CB -1.469 28.840 30.300 0.014 0.000 0.851 36 R HN 0.311 nan 8.270 nan 0.000 0.434 37 A N 0.003 122.786 122.820 -0.061 0.000 1.929 37 A HA 0.099 4.421 4.320 0.003 0.000 0.216 37 A C 2.305 179.853 177.584 -0.061 0.000 1.176 37 A CA 1.610 53.612 52.037 -0.058 0.000 0.628 37 A CB -0.799 18.201 19.000 0.001 0.000 0.816 37 A HN 0.460 nan 8.150 nan 0.000 0.444 38 A N 0.209 123.012 122.820 -0.028 0.000 2.014 38 A HA 0.003 4.325 4.320 0.003 0.000 0.218 38 A C 2.438 179.983 177.584 -0.065 0.000 1.163 38 A CA 1.957 53.988 52.037 -0.009 0.000 0.652 38 A CB -0.683 18.355 19.000 0.063 0.000 0.808 38 A HN 0.866 nan 8.150 nan 0.000 0.449 39 S N -0.239 115.359 115.700 -0.171 0.000 2.395 39 S HA 0.018 4.490 4.470 0.003 0.000 0.225 39 S C 1.892 176.371 174.600 -0.202 0.000 1.027 39 S CA 0.978 59.049 58.200 -0.214 0.000 0.965 39 S CB -0.632 62.345 63.200 -0.372 0.000 0.812 39 S HN 0.408 nan 8.310 nan 0.000 0.482 40 L N 1.614 122.693 121.223 -0.240 0.000 1.989 40 L HA -0.087 4.255 4.340 0.003 0.000 0.211 40 L C 3.255 180.063 176.870 -0.102 0.000 1.071 40 L CA 1.401 56.132 54.840 -0.182 0.000 0.749 40 L CB -0.933 41.019 42.059 -0.178 0.000 0.890 40 L HN 0.475 nan 8.230 nan 0.000 0.431 41 A N -0.095 122.678 122.820 -0.079 0.000 1.892 41 A HA -0.287 4.035 4.320 0.003 0.000 0.218 41 A C 2.485 180.046 177.584 -0.037 0.000 1.188 41 A CA 2.146 54.155 52.037 -0.046 0.000 0.631 41 A CB -0.876 18.106 19.000 -0.029 0.000 0.822 41 A HN 0.471 nan 8.150 nan 0.000 0.447 42 A N -0.025 122.772 122.820 -0.038 0.000 1.902 42 A HA -0.229 4.093 4.320 0.003 0.000 0.217 42 A C 2.023 179.595 177.584 -0.021 0.000 1.181 42 A CA 2.187 54.211 52.037 -0.022 0.000 0.623 42 A CB -0.722 18.275 19.000 -0.006 0.000 0.818 42 A HN 0.605 nan 8.150 nan 0.000 0.443 43 N N -0.471 118.204 118.700 -0.041 0.000 2.084 43 N HA -0.162 4.580 4.740 0.003 0.000 0.190 43 N C 2.072 177.581 175.510 -0.003 0.000 1.030 43 N CA 2.571 55.605 53.050 -0.026 0.000 0.849 43 N CB -0.638 37.813 38.487 -0.060 0.000 1.012 43 N HN 0.510 nan 8.380 nan 0.000 0.423 44 Q N -0.333 119.455 119.800 -0.020 0.000 2.291 44 Q HA 0.166 4.508 4.340 0.003 0.000 0.206 44 Q C 1.871 177.865 176.000 -0.011 0.000 0.976 44 Q CA 1.674 57.468 55.803 -0.015 0.000 0.875 44 Q CB -0.981 27.742 28.738 -0.024 0.000 0.927 44 Q HN 0.586 nan 8.270 nan 0.000 0.450 45 A N 0.270 123.082 122.820 -0.013 0.000 2.379 45 A HA 0.243 4.565 4.320 0.003 0.000 0.236 45 A C 1.942 179.521 177.584 -0.007 0.000 1.272 45 A CA 0.314 52.343 52.037 -0.014 0.000 0.886 45 A CB -0.144 18.844 19.000 -0.021 0.000 0.962 45 A HN 0.638 nan 8.150 nan 0.000 0.504 46 R N 0.019 120.523 120.500 0.006 0.000 2.112 46 R HA -0.196 4.146 4.340 0.003 0.000 0.242 46 R C 1.451 177.754 176.300 0.004 0.000 1.137 46 R CA 2.073 58.184 56.100 0.018 0.000 0.944 46 R CB -0.617 29.707 30.300 0.040 0.000 0.857 46 R HN 0.549 nan 8.270 nan 0.000 0.435 47 I N 0.522 121.090 120.570 -0.004 0.000 2.193 47 I HA -0.132 4.040 4.170 0.003 0.000 0.240 47 I C -0.788 175.319 176.117 -0.017 0.000 1.084 47 I CA 0.736 62.029 61.300 -0.012 0.000 1.365 47 I CB -1.080 36.912 38.000 -0.014 0.000 1.064 47 I HN 0.058 nan 8.210 nan 0.000 0.410 48 P HA -0.177 nan 4.420 nan 0.000 0.216 48 P C 2.002 179.284 177.300 -0.029 0.000 1.153 48 P CA 1.692 64.778 63.100 -0.023 0.000 0.858 48 P CB -0.061 31.625 31.700 -0.024 0.000 0.789 49 L N -1.056 120.149 121.223 -0.029 0.000 2.093 49 L HA -0.124 4.218 4.340 0.003 0.000 0.208 49 L C 2.644 179.495 176.870 -0.032 0.000 1.085 49 L CA 1.438 56.255 54.840 -0.037 0.000 0.755 49 L CB -1.131 40.905 42.059 -0.040 0.000 0.904 49 L HN -0.068 nan 8.230 nan 0.000 0.435 50 A N -0.326 122.480 122.820 -0.023 0.000 1.883 50 A HA -0.272 4.051 4.320 0.003 0.000 0.217 50 A C 2.215 179.780 177.584 -0.031 0.000 1.186 50 A CA 1.699 53.721 52.037 -0.024 0.000 0.624 50 A CB -0.502 18.486 19.000 -0.020 0.000 0.822 50 A HN 0.466 nan 8.150 nan 0.000 0.444 51 Q N -1.058 118.724 119.800 -0.030 0.000 2.084 51 Q HA -0.255 4.088 4.340 0.003 0.000 0.202 51 Q C 2.362 178.344 176.000 -0.031 0.000 0.978 51 Q CA 1.753 57.538 55.803 -0.030 0.000 0.844 51 Q CB -0.200 28.522 28.738 -0.026 0.000 0.898 51 Q HN 0.868 nan 8.270 nan 0.000 0.426 52 Q N 0.210 119.990 119.800 -0.033 0.000 2.084 52 Q HA -0.179 4.163 4.340 0.003 0.000 0.202 52 Q C 1.998 177.977 176.000 -0.035 0.000 0.978 52 Q CA 1.367 57.149 55.803 -0.035 0.000 0.844 52 Q CB -0.141 28.571 28.738 -0.043 0.000 0.898 52 Q HN 0.378 nan 8.270 nan 0.000 0.426 53 A N -0.029 122.769 122.820 -0.037 0.000 1.898 53 A HA -0.115 4.207 4.320 0.003 0.000 0.216 53 A C 2.209 179.775 177.584 -0.030 0.000 1.181 53 A CA 1.440 53.456 52.037 -0.035 0.000 0.620 53 A CB -0.701 18.277 19.000 -0.035 0.000 0.819 53 A HN 0.306 nan 8.150 nan 0.000 0.442 54 V N 0.072 119.966 119.914 -0.033 0.000 2.261 54 V HA -0.229 3.893 4.120 0.003 0.000 0.246 54 V C 3.137 179.215 176.094 -0.027 0.000 1.047 54 V CA 2.747 65.027 62.300 -0.033 0.000 1.015 54 V CB -1.361 30.438 31.823 -0.039 0.000 0.642 54 V HN 0.788 nan 8.190 nan 0.000 0.446 55 E N -0.118 120.067 120.200 -0.025 0.000 2.031 55 E HA -0.321 4.031 4.350 0.003 0.000 0.193 55 E C 2.136 178.725 176.600 -0.017 0.000 0.994 55 E CA 1.730 58.118 56.400 -0.021 0.000 0.800 55 E CB -0.645 29.043 29.700 -0.021 0.000 0.752 55 E HN 0.779 nan 8.360 nan 0.000 0.447 56 E N 0.337 120.526 120.200 -0.018 0.000 2.017 56 E HA -0.180 4.172 4.350 0.003 0.000 0.193 56 E C 2.515 179.113 176.600 -0.004 0.000 0.997 56 E CA 1.866 58.258 56.400 -0.012 0.000 0.804 56 E CB -0.108 29.582 29.700 -0.016 0.000 0.757 56 E HN 0.589 nan 8.360 nan 0.000 0.448 57 S N -0.420 115.277 115.700 -0.005 0.000 2.406 57 S HA 0.127 4.599 4.470 0.003 0.000 0.228 57 S C 1.073 175.671 174.600 -0.003 0.000 1.020 57 S CA 0.713 58.914 58.200 0.003 0.000 0.965 57 S CB -0.198 63.001 63.200 -0.002 0.000 0.798 57 S HN 0.630 nan 8.310 nan 0.000 0.488 61 I N 0.720 121.219 120.570 -0.117 0.000 2.534 61 I HA 0.250 4.422 4.170 0.003 0.000 0.288 61 I C 1.294 177.340 176.117 -0.119 0.000 1.077 61 I CA -0.899 60.330 61.300 -0.117 0.000 1.051 61 I CB 2.308 40.218 38.000 -0.150 0.000 1.234 61 I HN 0.312 nan 8.210 nan 0.000 0.425 62 V N 4.289 124.153 119.914 -0.083 0.000 2.231 62 V HA -0.282 3.840 4.120 0.003 0.000 0.248 62 V C 2.064 178.114 176.094 -0.073 0.000 1.054 62 V CA 2.124 64.384 62.300 -0.067 0.000 1.015 62 V CB -0.616 31.179 31.823 -0.047 0.000 0.638 62 V HN 0.800 nan 8.190 nan 0.000 0.444 63 E N 0.075 120.230 120.200 -0.076 0.000 2.171 63 E HA -0.221 4.131 4.350 0.003 0.000 0.197 63 E C 1.876 178.423 176.600 -0.088 0.000 0.997 63 E CA 1.576 57.937 56.400 -0.065 0.000 0.810 63 E CB -0.243 29.426 29.700 -0.052 0.000 0.738 63 E HN 0.630 nan 8.360 nan 0.000 0.467 64 D N -0.433 119.848 120.400 -0.199 0.000 2.213 64 D HA -0.020 4.622 4.640 0.003 0.000 0.205 64 D C 1.398 177.572 176.300 -0.210 0.000 0.961 64 D CA 0.633 54.397 54.000 -0.393 0.000 0.853 64 D CB 0.042 40.271 40.800 -0.951 0.000 0.967 64 D HN 0.102 nan 8.370 nan 0.000 0.496 65 K N 0.469 120.787 120.400 -0.135 0.000 2.217 65 K HA 0.002 4.324 4.320 0.003 0.000 0.202 65 K C 1.993 178.605 176.600 0.020 0.000 1.051 65 K CA 0.269 56.533 56.287 -0.039 0.000 0.952 65 K CB 0.265 32.737 32.500 -0.048 0.000 0.736 65 K HN 0.002 nan 8.250 nan 0.000 0.453 66 V N 1.801 121.719 119.914 0.007 0.000 2.358 66 V HA -0.230 3.892 4.120 0.003 0.000 0.246 66 V C 2.145 178.286 176.094 0.079 0.000 1.047 66 V CA 1.520 63.837 62.300 0.029 0.000 1.035 66 V CB -0.316 31.506 31.823 -0.001 0.000 0.658 66 V HN 0.247 nan 8.190 nan 0.000 0.452 67 I N -0.442 120.197 120.570 0.116 0.000 2.179 67 I HA -0.255 3.917 4.170 0.003 0.000 0.242 67 I C 2.550 178.886 176.117 0.365 0.000 1.088 67 I CA 1.641 63.072 61.300 0.218 0.000 1.357 67 I CB -0.383 37.840 38.000 0.373 0.000 1.051 67 I HN 0.251 nan 8.210 nan 0.000 0.409 68 K N 0.679 121.292 120.400 0.354 0.000 2.032 68 K HA -0.189 4.133 4.320 0.003 0.000 0.209 68 K C 1.828 178.571 176.600 0.239 0.000 1.048 68 K CA 1.889 58.371 56.287 0.325 0.000 0.927 68 K CB -0.396 32.238 32.500 0.222 0.000 0.712 68 K HN 0.417 nan 8.250 nan 0.000 0.441 69 N N -0.082 118.715 118.700 0.161 0.000 2.166 69 N HA -0.204 4.538 4.740 0.003 0.000 0.186 69 N C 1.970 177.553 175.510 0.122 0.000 1.019 69 N CA 0.699 53.821 53.050 0.119 0.000 0.856 69 N CB -0.128 38.403 38.487 0.073 0.000 0.993 69 N HN 0.290 nan 8.380 nan 0.000 0.426 70 H N 0.252 119.329 119.070 0.011 0.000 2.353 70 H HA -0.098 4.460 4.556 0.003 0.000 0.300 70 H C 1.507 176.794 175.328 -0.069 0.000 1.090 70 H CA 1.472 57.467 56.048 -0.087 0.000 1.327 70 H CB -0.074 29.553 29.762 -0.225 0.000 1.383 70 H HN 0.193 nan 8.280 nan 0.000 0.508 71 F N 0.895 120.914 119.950 0.115 0.000 2.259 71 F HA 0.010 4.539 4.527 0.004 0.000 0.298 71 F C 2.934 178.809 175.800 0.124 0.000 1.088 71 F CA 0.932 58.973 58.000 0.068 0.000 1.358 71 F CB -0.630 38.338 39.000 -0.054 0.000 1.040 71 F HN 0.227 nan 8.300 nan 0.000 0.505 72 A N -0.636 122.353 122.820 0.282 0.000 2.070 72 A HA -0.132 4.190 4.320 0.003 0.000 0.220 72 A C 2.159 179.912 177.584 0.282 0.000 1.159 72 A CA 2.108 54.314 52.037 0.282 0.000 0.656 72 A CB -0.702 18.436 19.000 0.230 0.000 0.800 72 A HN 0.432 nan 8.150 nan 0.000 0.453 73 S N -1.020 114.771 115.700 0.152 0.000 3.142 73 S HA 0.060 4.532 4.470 0.003 0.000 0.223 73 S C 1.719 176.330 174.600 0.019 0.000 0.939 73 S CA 0.696 58.941 58.200 0.075 0.000 0.826 73 S CB -0.445 62.756 63.200 0.001 0.000 0.823 73 S HN 0.342 nan 8.310 nan 0.000 0.612 74 E N 1.326 121.441 120.200 -0.141 0.000 2.107 74 E HA 0.001 4.353 4.350 0.003 0.000 0.191 74 E C 1.724 178.326 176.600 0.004 0.000 0.982 74 E CA 1.160 57.463 56.400 -0.161 0.000 0.809 74 E CB -0.736 28.736 29.700 -0.380 0.000 0.756 74 E HN 0.546 nan 8.360 nan 0.000 0.459 75 F N 0.391 120.272 119.950 -0.115 0.000 2.113 75 F HA 0.030 4.559 4.527 0.004 0.000 0.297 75 F C 2.015 177.892 175.800 0.127 0.000 1.103 75 F CA 1.453 59.491 58.000 0.064 0.000 1.248 75 F CB -0.242 38.908 39.000 0.251 0.000 0.999 75 F HN 0.038 nan 8.300 nan 0.000 0.475 76 I N -0.561 120.226 120.570 0.362 0.000 2.264 76 I HA -0.342 3.830 4.170 0.003 0.000 0.248 76 I C 2.232 178.551 176.117 0.336 0.000 1.111 76 I CA 1.585 63.119 61.300 0.391 0.000 1.382 76 I CB -0.559 37.809 38.000 0.614 0.000 1.060 76 I HN 0.312 nan 8.210 nan 0.000 0.418 77 Y N 1.557 121.901 120.300 0.073 0.000 2.165 77 Y HA -0.303 4.249 4.550 0.003 0.000 0.286 77 Y C 2.116 178.033 175.900 0.029 0.000 1.155 77 Y CA 2.153 60.220 58.100 -0.055 0.000 1.164 77 Y CB -0.485 37.801 38.460 -0.290 0.000 0.978 77 Y HN 0.188 nan 8.280 nan 0.000 0.513 78 N N -0.180 118.433 118.700 -0.145 0.000 2.331 78 N HA -0.115 4.627 4.740 0.003 0.000 0.180 78 N C 1.751 177.023 175.510 -0.396 0.000 1.019 78 N CA 0.896 53.771 53.050 -0.293 0.000 0.881 78 N CB -0.150 38.223 38.487 -0.191 0.000 0.972 78 N HN 0.315 nan 8.380 nan 0.000 0.435 79 K N -0.334 119.755 120.400 -0.518 0.000 2.057 79 K HA -0.096 4.226 4.320 0.003 0.000 0.206 79 K C 0.389 176.605 176.600 -0.639 0.000 1.050 79 K CA 1.266 57.126 56.287 -0.712 0.000 0.935 79 K CB 0.085 31.981 32.500 -1.006 0.000 0.715 79 K HN 0.248 nan 8.250 nan 0.000 0.439 80 Y N 0.394 120.672 120.300 -0.037 0.000 2.500 80 Y HA 0.160 4.712 4.550 0.003 0.000 0.246 80 Y C 1.272 177.125 175.900 -0.078 0.000 1.146 80 Y CA -0.363 57.711 58.100 -0.044 0.000 1.230 80 Y CB 0.415 38.853 38.460 -0.036 0.000 1.214 80 Y HN 0.042 nan 8.280 nan 0.000 0.526 81 K N -0.294 120.095 120.400 -0.018 0.000 2.281 81 K HA -0.149 4.173 4.320 0.003 0.000 0.203 81 K C -0.276 176.299 176.600 -0.043 0.000 1.046 81 K CA 1.990 58.218 56.287 -0.098 0.000 0.938 81 K CB -0.004 32.120 32.500 -0.628 0.000 0.737 81 K HN 0.110 nan 8.250 nan 0.000 0.458 82 D N 0.956 121.326 120.400 -0.050 0.000 2.501 82 D HA 0.063 4.705 4.640 0.003 0.000 0.224 82 D C -0.799 175.489 176.300 -0.020 0.000 1.202 82 D CA -0.026 53.956 54.000 -0.030 0.000 0.829 82 D CB 0.547 41.325 40.800 -0.037 0.000 1.023 82 D HN 0.382 nan 8.370 nan 0.000 0.499 83 E N 1.287 121.481 120.200 -0.010 0.000 2.200 83 E HA 0.126 4.478 4.350 0.003 0.000 0.283 83 E C -0.233 176.337 176.600 -0.051 0.000 1.015 83 E CA -0.526 55.870 56.400 -0.006 0.000 0.819 83 E CB 1.039 30.779 29.700 0.066 0.000 1.081 83 E HN -0.074 nan 8.360 nan 0.000 0.397 84 Q N 2.640 122.412 119.800 -0.047 0.000 2.297 84 Q HA 0.061 4.403 4.340 0.003 0.000 0.267 84 Q C 0.006 175.954 176.000 -0.086 0.000 1.006 84 Q CA 0.629 56.397 55.803 -0.059 0.000 0.896 84 Q CB 0.629 29.341 28.738 -0.044 0.000 1.186 84 Q HN 0.747 nan 8.270 nan 0.000 0.392 85 T N -1.107 113.382 114.554 -0.107 0.000 3.130 85 T HA 0.310 4.662 4.350 0.003 0.000 0.288 85 T C -0.057 174.568 174.700 -0.124 0.000 0.936 85 T CA -0.353 61.666 62.100 -0.135 0.000 0.897 85 T CB -0.041 68.713 68.868 -0.189 0.000 1.178 85 T HN 0.463 nan 8.240 nan 0.000 0.543 86 C N 1.198 120.439 119.300 -0.099 0.000 2.712 86 C HA 0.936 5.398 4.460 0.003 0.000 0.308 86 C C 1.431 176.385 174.990 -0.060 0.000 1.201 86 C CA 0.132 59.098 59.018 -0.087 0.000 1.554 86 C CB 0.797 28.486 27.740 -0.085 0.000 2.117 86 C HN 1.006 nan 8.230 nan 0.000 0.480 87 G N 1.852 110.621 108.800 -0.052 0.000 2.539 87 G HA2 -0.211 3.751 3.960 0.003 0.000 0.256 87 G HA3 -0.211 3.751 3.960 0.003 0.000 0.256 87 G C -0.450 174.429 174.900 -0.035 0.000 1.233 87 G CA -0.168 44.910 45.100 -0.038 0.000 0.936 87 G HN 0.909 nan 8.290 nan 0.000 0.571 88 I N 1.869 122.422 120.570 -0.028 0.000 2.396 88 I HA 0.254 4.426 4.170 0.003 0.000 0.289 88 I C 1.590 177.692 176.117 -0.026 0.000 1.056 88 I CA -0.250 61.035 61.300 -0.025 0.000 1.365 88 I CB 0.873 38.861 38.000 -0.019 0.000 1.407 88 I HN 0.441 nan 8.210 nan 0.000 0.509 89 L N 5.387 126.594 121.223 -0.028 0.000 2.221 89 L HA 0.186 4.528 4.340 0.003 0.000 0.202 89 L C 1.151 178.008 176.870 -0.022 0.000 1.074 89 L CA 0.628 55.451 54.840 -0.028 0.000 0.795 89 L CB -0.085 41.955 42.059 -0.033 0.000 0.960 89 L HN 0.785 nan 8.230 nan 0.000 0.458 90 E N 0.222 120.410 120.200 -0.019 0.000 2.390 90 E HA 0.598 4.950 4.350 0.003 0.000 0.277 90 E C -1.090 175.502 176.600 -0.013 0.000 0.939 90 E CA -0.729 55.662 56.400 -0.015 0.000 0.769 90 E CB 1.953 31.644 29.700 -0.014 0.000 1.251 90 E HN 0.133 nan 8.360 nan 0.000 0.450 91 E N -0.129 120.064 120.200 -0.011 0.000 2.334 91 E HA 0.491 4.843 4.350 0.003 0.000 0.280 91 E C -1.424 175.171 176.600 -0.008 0.000 0.899 91 E CA 0.219 56.613 56.400 -0.010 0.000 0.813 91 E CB 1.110 30.804 29.700 -0.010 0.000 1.318 91 E HN 0.732 nan 8.360 nan 0.000 0.399 92 D N 4.243 124.639 120.400 -0.007 0.000 2.458 92 D HA 0.067 4.709 4.640 0.003 0.000 0.258 92 D C 0.371 176.667 176.300 -0.005 0.000 1.134 92 D CA -0.487 53.510 54.000 -0.006 0.000 0.915 92 D CB 0.937 41.733 40.800 -0.006 0.000 1.028 92 D HN 0.469 nan 8.370 nan 0.000 0.508 93 D N 0.709 121.106 120.400 -0.005 0.000 2.403 93 D HA -0.156 4.487 4.640 0.003 0.000 0.227 93 D C 2.107 178.405 176.300 -0.004 0.000 0.995 93 D CA 1.375 55.372 54.000 -0.005 0.000 0.928 93 D CB -0.059 40.738 40.800 -0.004 0.000 0.887 93 D HN 0.635 nan 8.370 nan 0.000 0.529 94 N N 0.320 119.018 118.700 -0.004 0.000 2.132 94 N HA -0.080 4.662 4.740 0.003 0.000 0.187 94 N C 2.336 177.844 175.510 -0.004 0.000 1.038 94 N CA 1.517 54.565 53.050 -0.003 0.000 0.846 94 N CB -1.121 37.364 38.487 -0.003 0.000 1.012 94 N HN 0.172 nan 8.380 nan 0.000 0.429 95 L N -0.914 120.307 121.223 -0.004 0.000 2.291 95 L HA 0.524 4.866 4.340 0.003 0.000 0.214 95 L C 2.416 179.284 176.870 -0.004 0.000 1.120 95 L CA 1.681 56.518 54.840 -0.004 0.000 0.799 95 L CB -1.603 40.454 42.059 -0.004 0.000 0.925 95 L HN 1.508 nan 8.230 nan 0.000 0.446 96 G N -0.788 108.009 108.800 -0.005 0.000 2.132 96 G HA2 -0.080 3.882 3.960 0.003 0.000 0.228 96 G HA3 -0.080 3.882 3.960 0.003 0.000 0.228 96 G C 0.362 175.259 174.900 -0.006 0.000 1.000 96 G CA 0.952 46.049 45.100 -0.005 0.000 0.693 96 G HN 1.724 nan 8.290 nan 0.000 0.515 100 I N 2.300 122.855 120.570 -0.026 0.000 2.474 100 I HA 0.715 4.887 4.170 0.003 0.000 0.294 100 I C 0.635 176.730 176.117 -0.038 0.000 1.005 100 I CA -1.090 60.192 61.300 -0.031 0.000 1.113 100 I CB 1.743 39.727 38.000 -0.027 0.000 1.289 100 I HN 0.772 nan 8.210 nan 0.000 0.436 101 A N 4.449 127.240 122.820 -0.047 0.000 2.388 101 A HA 0.713 5.035 4.320 0.003 0.000 0.257 101 A C 0.054 177.600 177.584 -0.063 0.000 1.095 101 A CA -0.049 51.952 52.037 -0.060 0.000 0.791 101 A CB 0.399 19.355 19.000 -0.074 0.000 1.029 101 A HN 0.850 nan 8.150 nan 0.000 0.489 102 E N 3.129 123.290 120.200 -0.066 0.000 2.290 102 E HA 0.644 4.996 4.350 0.003 0.000 0.274 102 E C -3.308 173.247 176.600 -0.075 0.000 0.889 102 E CA -2.045 54.316 56.400 -0.065 0.000 0.760 102 E CB 1.280 30.952 29.700 -0.047 0.000 1.206 102 E HN 0.589 nan 8.360 nan 0.000 0.419 103 P HA 0.088 nan 4.420 nan 0.000 0.269 103 P C 0.984 178.245 177.300 -0.065 0.000 1.209 103 P CA -0.216 62.828 63.100 -0.093 0.000 0.776 103 P CB 1.668 33.300 31.700 -0.112 0.000 0.876 104 V N 1.701 121.580 119.914 -0.059 0.000 2.515 104 V HA 0.037 4.159 4.120 0.003 0.000 0.250 104 V C 1.249 177.320 176.094 -0.038 0.000 1.058 104 V CA 2.748 65.022 62.300 -0.044 0.000 1.064 104 V CB -1.004 30.795 31.823 -0.040 0.000 0.675 104 V HN 1.007 nan 8.190 nan 0.000 0.461 105 G N -0.368 108.406 108.800 -0.042 0.000 2.145 105 G HA2 -0.061 3.901 3.960 0.003 0.000 0.203 105 G HA3 -0.061 3.901 3.960 0.003 0.000 0.203 105 G C -0.409 174.470 174.900 -0.036 0.000 1.096 105 G CA -0.148 44.932 45.100 -0.033 0.000 1.282 105 G HN 0.365 nan 8.290 nan 0.000 0.474 106 I N 2.068 122.615 120.570 -0.040 0.000 2.336 106 I HA 0.503 4.675 4.170 0.003 0.000 0.292 106 I C -0.099 175.976 176.117 -0.071 0.000 0.991 106 I CA -0.556 60.708 61.300 -0.059 0.000 1.227 106 I CB 1.486 39.449 38.000 -0.063 0.000 1.366 106 I HN 0.276 nan 8.210 nan 0.000 0.466 107 I N 5.818 126.329 120.570 -0.099 0.000 2.353 107 I HA 0.196 4.368 4.170 0.003 0.000 0.293 107 I C 0.052 176.083 176.117 -0.144 0.000 0.992 107 I CA -0.396 60.837 61.300 -0.112 0.000 1.268 107 I CB 1.504 39.432 38.000 -0.121 0.000 1.387 107 I HN 0.596 nan 8.210 nan 0.000 0.478 108 C N 5.943 125.180 119.300 -0.105 0.000 2.303 108 C HA 0.682 5.145 4.460 0.003 0.000 0.341 108 C C 0.814 175.756 174.990 -0.080 0.000 1.244 108 C CA -0.373 58.589 59.018 -0.094 0.000 1.765 108 C CB -1.117 26.596 27.740 -0.047 0.000 2.379 108 C HN 0.928 nan 8.230 nan 0.000 0.530 109 G N 7.258 115.989 108.800 -0.114 0.000 2.428 109 G HA2 0.552 4.514 3.960 0.003 0.000 0.320 109 G HA3 0.552 4.514 3.960 0.003 0.000 0.320 109 G C -0.503 174.521 174.900 0.207 0.000 1.098 109 G CA -0.400 44.712 45.100 0.020 0.000 0.984 109 G HN 0.854 nan 8.290 nan 0.000 0.444 110 I N 2.227 122.897 120.570 0.166 0.000 2.365 110 I HA 0.285 4.457 4.170 0.003 0.000 0.291 110 I C -0.267 175.963 176.117 0.188 0.000 1.004 110 I CA -0.608 60.792 61.300 0.166 0.000 1.311 110 I CB 1.862 39.928 38.000 0.110 0.000 1.401 110 I HN 0.032 nan 8.210 nan 0.000 0.491 111 V N 8.009 128.031 119.914 0.180 0.000 2.531 111 V HA 0.409 4.531 4.120 0.003 0.000 0.301 111 V C -2.048 174.111 176.094 0.108 0.000 1.034 111 V CA -1.532 60.853 62.300 0.143 0.000 0.865 111 V CB 1.792 33.683 31.823 0.112 0.000 0.995 111 V HN 0.610 nan 8.190 nan 0.000 0.424 112 P HA 0.222 nan 4.420 nan 0.000 0.275 112 P C 0.530 177.809 177.300 -0.035 0.000 1.266 112 P CA -0.166 62.934 63.100 0.001 0.000 0.793 112 P CB 0.827 32.525 31.700 -0.003 0.000 1.074 113 T N -1.855 112.601 114.554 -0.164 0.000 3.055 113 T HA -0.065 4.287 4.350 0.003 0.000 0.265 113 T C 1.661 176.319 174.700 -0.071 0.000 1.111 113 T CA 1.726 63.743 62.100 -0.139 0.000 1.118 113 T CB -0.982 67.712 68.868 -0.290 0.000 0.909 113 T HN 0.610 nan 8.240 nan 0.000 0.501 114 T N 0.513 115.029 114.554 -0.063 0.000 2.812 114 T HA 0.009 4.361 4.350 0.003 0.000 0.264 114 T C 1.105 175.797 174.700 -0.014 0.000 1.042 114 T CA 0.567 62.645 62.100 -0.036 0.000 1.140 114 T CB -0.066 68.784 68.868 -0.029 0.000 0.870 114 T HN 0.212 nan 8.240 nan 0.000 0.445 115 N N 1.926 120.625 118.700 -0.001 0.000 2.757 115 N HA 0.236 4.978 4.740 0.003 0.000 0.296 115 N C -2.237 173.278 175.510 0.009 0.000 1.874 115 N CA -1.202 51.856 53.050 0.014 0.000 0.885 115 N CB 1.897 40.404 38.487 0.033 0.000 1.242 115 N HN 0.311 nan 8.380 nan 0.000 0.488 116 P HA -0.149 nan 4.420 nan 0.000 0.215 116 P C 1.441 178.702 177.300 -0.065 0.000 1.153 116 P CA 1.733 64.814 63.100 -0.031 0.000 0.853 116 P CB 0.179 31.859 31.700 -0.032 0.000 0.788 117 T N -2.733 111.792 114.554 -0.049 0.000 2.939 117 T HA -0.018 4.334 4.350 0.003 0.000 0.254 117 T C 2.137 176.826 174.700 -0.018 0.000 1.041 117 T CA 1.297 63.359 62.100 -0.063 0.000 1.142 117 T CB -1.238 67.600 68.868 -0.050 0.000 0.874 117 T HN 0.165 nan 8.240 nan 0.000 0.452 118 S N 2.284 118.004 115.700 0.033 0.000 2.382 118 S HA -0.161 4.311 4.470 0.003 0.000 0.228 118 S C 2.393 177.085 174.600 0.154 0.000 1.027 118 S CA 1.711 59.968 58.200 0.094 0.000 0.991 118 S CB -1.540 61.721 63.200 0.100 0.000 0.823 118 S HN 0.803 nan 8.310 nan 0.000 0.469 119 T N 0.605 115.236 114.554 0.129 0.000 2.904 119 T HA 0.203 4.555 4.350 0.003 0.000 0.267 119 T C 1.938 176.738 174.700 0.167 0.000 1.059 119 T CA 1.042 63.282 62.100 0.233 0.000 1.137 119 T CB -0.678 68.313 68.868 0.205 0.000 0.879 119 T HN 0.486 nan 8.240 nan 0.000 0.467 120 A N 1.299 124.076 122.820 -0.071 0.000 1.902 120 A HA 0.152 4.475 4.320 0.003 0.000 0.217 120 A C 2.366 179.889 177.584 -0.103 0.000 1.181 120 A CA 1.362 53.160 52.037 -0.398 0.000 0.623 120 A CB -0.765 17.862 19.000 -0.622 0.000 0.818 120 A HN 0.611 nan 8.150 nan 0.000 0.443 121 I N -1.703 118.882 120.570 0.024 0.000 2.163 121 I HA -0.207 3.965 4.170 0.003 0.000 0.240 121 I C 2.369 178.620 176.117 0.223 0.000 1.081 121 I CA 1.675 63.040 61.300 0.108 0.000 1.353 121 I CB -0.399 37.663 38.000 0.104 0.000 1.054 121 I HN 0.481 nan 8.210 nan 0.000 0.407 122 F N 2.207 122.243 119.950 0.145 0.000 2.069 122 F HA -0.255 4.274 4.527 0.003 0.000 0.298 122 F C 2.393 178.331 175.800 0.230 0.000 1.113 122 F CA 1.790 59.911 58.000 0.202 0.000 1.214 122 F CB -0.421 38.694 39.000 0.192 0.000 0.978 122 F HN -0.155 nan 8.300 nan 0.000 0.474 123 K N 0.114 120.453 120.400 -0.102 0.000 2.057 123 K HA -0.109 4.213 4.320 0.003 0.000 0.206 123 K C 2.234 178.865 176.600 0.052 0.000 1.050 123 K CA 1.544 57.738 56.287 -0.156 0.000 0.935 123 K CB -0.435 32.185 32.500 0.200 0.000 0.715 123 K HN 0.232 nan 8.250 nan 0.000 0.439 124 S N 1.693 117.558 115.700 0.275 0.000 2.370 124 S HA -0.118 4.354 4.470 0.003 0.000 0.226 124 S C 1.969 176.676 174.600 0.179 0.000 1.033 124 S CA 1.148 59.507 58.200 0.265 0.000 1.011 124 S CB -0.263 63.121 63.200 0.307 0.000 0.852 124 S HN 0.193 nan 8.310 nan 0.000 0.457 125 L N 1.315 122.650 121.223 0.188 0.000 2.056 125 L HA -0.055 4.287 4.340 0.003 0.000 0.207 125 L C 2.370 179.413 176.870 0.289 0.000 1.078 125 L CA 1.152 56.186 54.840 0.324 0.000 0.749 125 L CB -0.657 41.636 42.059 0.391 0.000 0.901 125 L HN 0.427 nan 8.230 nan 0.000 0.433 126 I N -4.359 116.236 120.570 0.042 0.000 2.617 126 I HA -0.133 4.039 4.170 0.003 0.000 0.256 126 I C 2.676 178.713 176.117 -0.133 0.000 1.167 126 I CA 1.157 62.378 61.300 -0.131 0.000 1.469 126 I CB -0.337 37.483 38.000 -0.301 0.000 1.098 126 I HN 0.068 nan 8.210 nan 0.000 0.436 127 S N 1.925 117.589 115.700 -0.061 0.000 2.368 127 S HA -0.050 4.422 4.470 0.003 0.000 0.224 127 S C 2.056 176.690 174.600 0.056 0.000 1.029 127 S CA 1.245 59.430 58.200 -0.026 0.000 0.988 127 S CB -0.452 62.740 63.200 -0.013 0.000 0.838 127 S HN 0.537 nan 8.310 nan 0.000 0.462 128 L N 0.908 122.221 121.223 0.150 0.000 2.017 128 L HA -0.058 4.284 4.340 0.003 0.000 0.208 128 L C 2.664 179.610 176.870 0.127 0.000 1.073 128 L CA 1.562 56.584 54.840 0.303 0.000 0.745 128 L CB -0.570 41.683 42.059 0.324 0.000 0.894 128 L HN 0.258 nan 8.230 nan 0.000 0.432 129 K N 0.420 120.781 120.400 -0.065 0.000 2.218 129 K HA -0.164 4.158 4.320 0.003 0.000 0.205 129 K C 1.609 178.034 176.600 -0.292 0.000 1.046 129 K CA 1.845 57.916 56.287 -0.360 0.000 0.933 129 K CB -0.308 31.714 32.500 -0.797 0.000 0.728 129 K HN 0.483 nan 8.250 nan 0.000 0.454 130 T N -3.234 111.179 114.554 -0.235 0.000 3.085 130 T HA 0.299 4.651 4.350 0.003 0.000 0.264 130 T C 0.007 174.534 174.700 -0.287 0.000 1.019 130 T CA -0.405 61.550 62.100 -0.241 0.000 0.910 130 T CB -0.119 68.629 68.868 -0.199 0.000 1.059 130 T HN 0.275 nan 8.240 nan 0.000 0.542 131 R N 0.640 120.874 120.500 -0.443 0.000 3.776 131 R HA -0.107 4.235 4.340 0.003 0.000 0.312 131 R C -0.661 175.477 176.300 -0.270 0.000 1.181 131 R CA 0.394 55.991 56.100 -0.839 0.000 0.836 131 R CB -2.154 27.691 30.300 -0.757 0.000 1.324 131 R HN 0.490 nan 8.270 nan 0.000 0.501 132 N N -0.117 118.558 118.700 -0.041 0.000 2.476 132 N HA 0.455 5.197 4.740 0.003 0.000 0.276 132 N C 0.429 176.006 175.510 0.112 0.000 1.204 132 N CA 0.233 53.297 53.050 0.022 0.000 0.974 132 N CB 1.353 39.819 38.487 -0.036 0.000 1.204 132 N HN 0.233 nan 8.380 nan 0.000 0.543 133 G N -0.097 108.720 108.800 0.028 0.000 2.389 133 G HA2 0.664 4.626 3.960 0.003 0.000 0.328 133 G HA3 0.664 4.626 3.960 0.003 0.000 0.328 133 G C -0.882 173.967 174.900 -0.085 0.000 1.133 133 G CA -0.371 44.717 45.100 -0.020 0.000 0.891 133 G HN 0.493 nan 8.290 nan 0.000 0.485 134 I N 0.813 121.298 120.570 -0.140 0.000 2.656 134 I HA 0.596 4.769 4.170 0.003 0.000 0.292 134 I C -1.300 174.600 176.117 -0.362 0.000 1.144 134 I CA -1.180 59.952 61.300 -0.280 0.000 1.038 134 I CB 2.063 39.846 38.000 -0.361 0.000 1.244 134 I HN 0.341 nan 8.210 nan 0.000 0.420 135 I N 6.899 127.237 120.570 -0.387 0.000 2.465 135 I HA 0.377 4.549 4.170 0.003 0.000 0.291 135 I C -1.148 174.767 176.117 -0.336 0.000 1.014 135 I CA -0.462 60.676 61.300 -0.270 0.000 1.093 135 I CB 1.689 39.599 38.000 -0.149 0.000 1.267 135 I HN 0.321 nan 8.210 nan 0.000 0.431 136 F N 3.565 123.604 119.950 0.149 0.000 2.404 136 F HA 0.317 4.846 4.527 0.003 0.000 0.345 136 F C 0.882 176.762 175.800 0.133 0.000 1.110 136 F CA -0.371 57.715 58.000 0.143 0.000 1.130 136 F CB 1.594 40.694 39.000 0.166 0.000 1.129 136 F HN 0.272 nan 8.300 nan 0.000 0.500 137 S N 4.971 120.836 115.700 0.276 0.000 2.543 137 S HA 0.537 5.009 4.470 0.003 0.000 0.299 137 S C -2.009 172.709 174.600 0.197 0.000 1.125 137 S CA -1.076 57.240 58.200 0.193 0.000 1.098 137 S CB -0.231 63.044 63.200 0.125 0.000 1.063 137 S HN 0.566 nan 8.310 nan 0.000 0.493 138 P HA 0.237 nan 4.420 nan 0.000 0.274 138 P C -0.781 176.597 177.300 0.130 0.000 1.237 138 P CA -0.130 63.053 63.100 0.138 0.000 0.793 138 P CB 0.185 31.942 31.700 0.095 0.000 0.977 139 H N 3.361 122.458 119.070 0.045 0.000 2.646 139 H HA 0.260 4.818 4.556 0.003 0.000 0.325 139 H C -1.217 174.126 175.328 0.024 0.000 1.075 139 H CA -1.038 55.031 56.048 0.035 0.000 1.421 139 H CB 1.236 31.015 29.762 0.027 0.000 1.461 139 H HN 0.157 nan 8.280 nan 0.000 0.525 140 P HA -0.275 nan 4.420 nan 0.000 0.216 140 P C 1.395 178.645 177.300 -0.083 0.000 1.153 140 P CA 2.269 65.240 63.100 -0.215 0.000 0.858 140 P CB 0.027 31.563 31.700 -0.274 0.000 0.789 141 R N 0.043 120.541 120.500 -0.003 0.000 2.285 141 R HA 0.249 4.591 4.340 0.003 0.000 0.213 141 R C 1.988 178.355 176.300 0.111 0.000 1.068 141 R CA 1.633 57.810 56.100 0.129 0.000 1.004 141 R CB -1.462 28.987 30.300 0.250 0.000 0.873 141 R HN 0.425 nan 8.270 nan 0.000 0.467 142 A N 0.508 123.398 122.820 0.117 0.000 2.628 142 A HA 0.200 4.522 4.320 0.003 0.000 0.267 142 A C 1.719 179.310 177.584 0.012 0.000 1.159 142 A CA 0.498 52.567 52.037 0.054 0.000 0.972 142 A CB 0.168 19.203 19.000 0.059 0.000 1.211 142 A HN 0.563 nan 8.150 nan 0.000 0.576 143 K N 0.592 120.999 120.400 0.011 0.000 2.089 143 K HA -0.220 4.102 4.320 0.003 0.000 0.210 143 K C 1.216 177.779 176.600 -0.062 0.000 1.048 143 K CA 2.035 58.316 56.287 -0.011 0.000 0.926 143 K CB -0.413 32.089 32.500 0.003 0.000 0.714 143 K HN 0.295 nan 8.250 nan 0.000 0.448 144 N N 0.699 119.364 118.700 -0.058 0.000 2.142 144 N HA -0.079 4.663 4.740 0.003 0.000 0.186 144 N C 1.877 177.310 175.510 -0.127 0.000 1.023 144 N CA 1.581 54.578 53.050 -0.088 0.000 0.852 144 N CB -0.264 38.190 38.487 -0.055 0.000 0.998 144 N HN 0.306 nan 8.380 nan 0.000 0.424 145 S N 0.196 115.836 115.700 -0.099 0.000 2.356 145 S HA -0.146 4.326 4.470 0.003 0.000 0.223 145 S C 2.271 176.772 174.600 -0.164 0.000 1.032 145 S CA 1.875 60.008 58.200 -0.110 0.000 1.005 145 S CB -0.633 62.523 63.200 -0.072 0.000 0.867 145 S HN 0.653 nan 8.310 nan 0.000 0.449 146 T N 2.011 116.463 114.554 -0.169 0.000 2.737 146 T HA -0.076 4.276 4.350 0.003 0.000 0.265 146 T C 1.619 176.089 174.700 -0.384 0.000 1.038 146 T CA 1.401 63.352 62.100 -0.247 0.000 1.144 146 T CB -0.493 68.265 68.868 -0.184 0.000 0.866 146 T HN 0.206 nan 8.240 nan 0.000 0.434 147 N N 1.922 120.377 118.700 -0.409 0.000 2.188 147 N HA -0.050 4.692 4.740 0.003 0.000 0.184 147 N C 1.549 176.542 175.510 -0.863 0.000 1.018 147 N CA 1.484 54.053 53.050 -0.801 0.000 0.858 147 N CB -0.564 37.433 38.487 -0.817 0.000 0.989 147 N HN 0.536 nan 8.380 nan 0.000 0.426 148 D N 0.786 120.896 120.400 -0.483 0.000 2.144 148 D HA -0.003 4.639 4.640 0.003 0.000 0.200 148 D C 1.810 177.934 176.300 -0.294 0.000 0.978 148 D CA 0.926 54.717 54.000 -0.348 0.000 0.833 148 D CB -0.305 40.375 40.800 -0.200 0.000 0.961 148 D HN 0.222 nan 8.370 nan 0.000 0.470 149 A N 0.891 123.547 122.820 -0.273 0.000 1.930 149 A HA 0.015 4.337 4.320 0.003 0.000 0.217 149 A C 2.270 179.727 177.584 -0.211 0.000 1.175 149 A CA 1.947 53.862 52.037 -0.203 0.000 0.627 149 A CB -0.595 18.295 19.000 -0.183 0.000 0.815 149 A HN 0.228 nan 8.150 nan 0.000 0.443 150 A N -0.302 122.318 122.820 -0.333 0.000 1.873 150 A HA 0.084 4.406 4.320 0.003 0.000 0.215 150 A C 2.409 179.922 177.584 -0.117 0.000 1.186 150 A CA 2.740 54.656 52.037 -0.202 0.000 0.616 150 A CB -0.986 17.900 19.000 -0.190 0.000 0.823 150 A HN 0.679 nan 8.150 nan 0.000 0.442 151 K N -0.093 120.052 120.400 -0.425 0.000 2.020 151 K HA -0.097 4.225 4.320 0.003 0.000 0.212 151 K C 2.092 178.691 176.600 -0.001 0.000 1.050 151 K CA 1.758 57.977 56.287 -0.114 0.000 0.929 151 K CB -1.437 30.945 32.500 -0.196 0.000 0.714 151 K HN 0.500 nan 8.250 nan 0.000 0.443 152 L N 0.414 121.598 121.223 -0.065 0.000 1.997 152 L HA -0.221 4.121 4.340 0.003 0.000 0.216 152 L C 2.596 179.470 176.870 0.007 0.000 1.074 152 L CA 1.930 56.754 54.840 -0.027 0.000 0.763 152 L CB -0.245 41.784 42.059 -0.050 0.000 0.890 152 L HN 0.287 nan 8.230 nan 0.000 0.434 153 V N -0.438 119.486 119.914 0.015 0.000 2.343 153 V HA -0.325 3.797 4.120 0.003 0.000 0.247 153 V C 2.358 178.496 176.094 0.074 0.000 1.051 153 V CA 1.866 64.195 62.300 0.049 0.000 1.036 153 V CB -0.494 31.372 31.823 0.072 0.000 0.654 153 V HN 0.448 nan 8.190 nan 0.000 0.451 154 L N 0.085 121.376 121.223 0.112 0.000 1.971 154 L HA -0.276 4.066 4.340 0.003 0.000 0.215 154 L C 2.466 179.380 176.870 0.073 0.000 1.072 154 L CA 2.443 57.357 54.840 0.123 0.000 0.758 154 L CB -0.645 41.559 42.059 0.241 0.000 0.889 154 L HN 0.390 nan 8.230 nan 0.000 0.433 155 D N -0.105 120.340 120.400 0.075 0.000 2.123 155 D HA -0.170 4.472 4.640 0.003 0.000 0.196 155 D C 2.102 178.420 176.300 0.031 0.000 0.992 155 D CA 1.493 55.523 54.000 0.049 0.000 0.833 155 D CB -0.072 40.756 40.800 0.046 0.000 0.954 155 D HN 0.475 nan 8.370 nan 0.000 0.455 156 A N 0.766 123.602 122.820 0.027 0.000 1.969 156 A HA 0.066 4.388 4.320 0.003 0.000 0.218 156 A C 2.275 179.874 177.584 0.026 0.000 1.169 156 A CA 1.841 53.889 52.037 0.019 0.000 0.635 156 A CB -0.491 18.513 19.000 0.008 0.000 0.810 156 A HN 0.230 nan 8.150 nan 0.000 0.445 157 A N -0.488 122.350 122.820 0.029 0.000 1.873 157 A HA 0.054 4.376 4.320 0.003 0.000 0.215 157 A C 2.206 179.791 177.584 0.001 0.000 1.186 157 A CA 1.602 53.653 52.037 0.024 0.000 0.616 157 A CB -0.917 18.087 19.000 0.008 0.000 0.823 157 A HN 0.333 nan 8.150 nan 0.000 0.442 158 V N 0.103 120.011 119.914 -0.009 0.000 2.255 158 V HA -0.293 3.829 4.120 0.003 0.000 0.247 158 V C 3.064 179.169 176.094 0.018 0.000 1.051 158 V CA 2.073 64.368 62.300 -0.010 0.000 1.018 158 V CB -1.276 30.543 31.823 -0.007 0.000 0.641 158 V HN 0.608 nan 8.190 nan 0.000 0.445 159 A N -0.247 122.587 122.820 0.022 0.000 2.024 159 A HA -0.089 4.233 4.320 0.003 0.000 0.220 159 A C 2.211 179.817 177.584 0.036 0.000 1.164 159 A CA 1.953 54.005 52.037 0.026 0.000 0.643 159 A CB -0.569 18.443 19.000 0.020 0.000 0.806 159 A HN 0.633 nan 8.150 nan 0.000 0.451 160 A N -2.406 120.441 122.820 0.046 0.000 2.251 160 A HA 0.432 4.754 4.320 0.003 0.000 0.209 160 A C 1.693 179.337 177.584 0.100 0.000 1.187 160 A CA 1.281 53.359 52.037 0.068 0.000 0.823 160 A CB -0.500 18.546 19.000 0.077 0.000 0.846 160 A HN 1.729 nan 8.150 nan 0.000 0.486 161 G N -2.238 106.620 108.800 0.098 0.000 2.296 161 G HA2 0.192 4.154 3.960 0.003 0.000 0.188 161 G HA3 0.192 4.154 3.960 0.003 0.000 0.188 161 G C 0.489 175.522 174.900 0.220 0.000 1.000 161 G CA 0.009 45.200 45.100 0.152 0.000 0.672 161 G HN 1.402 nan 8.290 nan 0.000 0.483 162 A N 1.186 124.057 122.820 0.085 0.000 2.466 162 A HA 0.640 4.962 4.320 0.003 0.000 0.238 162 A C -1.593 175.891 177.584 -0.166 0.000 1.074 162 A CA -0.311 51.620 52.037 -0.176 0.000 0.774 162 A CB -0.097 18.674 19.000 -0.381 0.000 1.015 162 A HN 0.189 nan 8.150 nan 0.000 0.498 163 P HA 0.299 nan 4.420 nan 0.000 0.269 163 P C 1.105 178.311 177.300 -0.157 0.000 1.209 163 P CA 0.483 63.489 63.100 -0.157 0.000 0.776 163 P CB 0.474 32.064 31.700 -0.184 0.000 0.876 164 K N 2.158 122.508 120.400 -0.083 0.000 2.020 164 K HA -0.179 4.143 4.320 0.003 0.000 0.212 164 K C 1.046 177.593 176.600 -0.088 0.000 1.050 164 K CA 2.141 58.388 56.287 -0.068 0.000 0.929 164 K CB -1.375 31.098 32.500 -0.045 0.000 0.714 164 K HN 0.589 nan 8.250 nan 0.000 0.443 165 D N -0.611 119.725 120.400 -0.106 0.000 2.615 165 D HA 0.150 4.792 4.640 0.003 0.000 0.236 165 D C 0.742 176.962 176.300 -0.133 0.000 1.233 165 D CA -0.276 53.648 54.000 -0.127 0.000 0.829 165 D CB 0.474 41.197 40.800 -0.129 0.000 1.024 165 D HN 0.257 nan 8.370 nan 0.000 0.490 166 I N 0.430 120.910 120.570 -0.150 0.000 2.830 166 I HA -0.000 4.172 4.170 0.003 0.000 0.263 166 I C 0.328 176.387 176.117 -0.096 0.000 1.230 166 I CA 0.903 62.100 61.300 -0.171 0.000 1.480 166 I CB 0.192 37.972 38.000 -0.367 0.000 1.095 166 I HN -0.072 nan 8.210 nan 0.000 0.455 167 I N -0.274 120.271 120.570 -0.041 0.000 2.545 167 I HA 0.595 4.767 4.170 0.003 0.000 0.292 167 I C 0.264 176.389 176.117 0.014 0.000 1.040 167 I CA -0.532 60.804 61.300 0.060 0.000 1.068 167 I CB 1.742 39.888 38.000 0.244 0.000 1.251 167 I HN 0.010 nan 8.210 nan 0.000 0.424 168 G N 3.737 112.538 108.800 0.002 0.000 2.788 168 G HA2 0.800 4.762 3.960 0.003 0.000 0.293 168 G HA3 0.800 4.762 3.960 0.003 0.000 0.293 168 G C -2.381 172.616 174.900 0.163 0.000 1.392 168 G CA -0.615 44.335 45.100 -0.250 0.000 0.810 168 G HN 0.776 nan 8.290 nan 0.000 0.508 169 W N -1.645 119.696 121.300 0.068 0.000 3.057 169 W HA 0.668 5.330 4.660 0.003 0.000 0.328 169 W C -1.771 174.783 176.519 0.059 0.000 1.232 169 W CA -1.342 56.073 57.345 0.116 0.000 1.187 169 W CB 0.571 30.138 29.460 0.179 0.000 1.417 169 W HN 0.472 nan 8.180 nan 0.000 0.569 170 I N 2.926 123.694 120.570 0.330 0.000 2.315 170 I HA 0.128 4.300 4.170 0.003 0.000 0.291 170 I C 0.511 176.797 176.117 0.283 0.000 1.006 170 I CA -0.361 61.059 61.300 0.201 0.000 1.265 170 I CB 1.107 39.181 38.000 0.125 0.000 1.387 170 I HN 0.528 nan 8.210 nan 0.000 0.475 171 D N 4.355 124.903 120.400 0.247 0.000 2.149 171 D HA -0.104 4.538 4.640 0.003 0.000 0.201 171 D C 1.010 177.381 176.300 0.119 0.000 0.972 171 D CA 1.165 55.301 54.000 0.227 0.000 0.835 171 D CB 0.376 41.292 40.800 0.193 0.000 0.966 171 D HN 0.680 nan 8.370 nan 0.000 0.476 172 Q N 1.763 121.613 119.800 0.084 0.000 2.674 172 Q HA 0.357 4.699 4.340 0.003 0.000 0.249 172 Q C -2.670 173.351 176.000 0.035 0.000 1.011 172 Q CA -1.724 54.107 55.803 0.047 0.000 0.734 172 Q CB 0.724 29.482 28.738 0.033 0.000 1.201 172 Q HN 0.015 nan 8.270 nan 0.000 0.498 173 P HA 0.329 nan 4.420 nan 0.000 0.268 173 P C -0.267 177.032 177.300 -0.000 0.000 1.205 173 P CA 0.481 63.593 63.100 0.020 0.000 0.771 173 P CB 1.373 33.075 31.700 0.003 0.000 0.858 174 S N 0.151 115.855 115.700 0.007 0.000 2.671 174 S HA 0.340 4.812 4.470 0.003 0.000 0.277 174 S C 1.079 175.685 174.600 0.010 0.000 1.165 174 S CA -0.266 57.935 58.200 0.002 0.000 0.822 174 S CB 0.792 63.995 63.200 0.006 0.000 1.150 174 S HN 0.191 nan 8.310 nan 0.000 0.479 175 V N -0.486 119.433 119.914 0.009 0.000 2.343 175 V HA -0.133 3.989 4.120 0.003 0.000 0.247 175 V C 2.458 178.564 176.094 0.021 0.000 1.051 175 V CA 2.202 64.513 62.300 0.017 0.000 1.036 175 V CB -1.797 30.036 31.823 0.016 0.000 0.654 175 V HN 1.054 nan 8.190 nan 0.000 0.451 176 E N 1.060 121.270 120.200 0.018 0.000 2.152 176 E HA -0.130 4.222 4.350 0.003 0.000 0.192 176 E C 2.070 178.684 176.600 0.024 0.000 0.983 176 E CA 1.552 57.964 56.400 0.020 0.000 0.818 176 E CB -0.408 29.301 29.700 0.016 0.000 0.758 176 E HN 0.618 nan 8.360 nan 0.000 0.467 177 L N 0.577 121.815 121.223 0.024 0.000 2.202 177 L HA 0.074 4.416 4.340 0.003 0.000 0.205 177 L C 3.018 179.908 176.870 0.033 0.000 1.083 177 L CA 0.833 55.690 54.840 0.027 0.000 0.790 177 L CB -0.557 41.516 42.059 0.025 0.000 0.942 177 L HN 0.338 nan 8.230 nan 0.000 0.452 178 S N 1.071 116.792 115.700 0.036 0.000 2.368 178 S HA -0.253 4.219 4.470 0.003 0.000 0.225 178 S C 2.055 176.678 174.600 0.040 0.000 1.030 178 S CA 2.081 60.306 58.200 0.043 0.000 0.999 178 S CB -1.314 61.914 63.200 0.047 0.000 0.844 178 S HN 0.482 nan 8.310 nan 0.000 0.459 179 N N 1.338 120.059 118.700 0.036 0.000 2.058 179 N HA 0.199 4.941 4.740 0.003 0.000 0.191 179 N C 2.321 177.854 175.510 0.038 0.000 1.037 179 N CA 2.284 55.355 53.050 0.034 0.000 0.848 179 N CB -1.110 37.395 38.487 0.029 0.000 1.021 179 N HN 0.817 nan 8.380 nan 0.000 0.422 180 A N -0.189 122.657 122.820 0.042 0.000 1.972 180 A HA 0.216 4.538 4.320 0.003 0.000 0.219 180 A C 1.518 179.154 177.584 0.088 0.000 1.169 180 A CA 0.462 52.535 52.037 0.061 0.000 0.635 180 A CB -0.454 18.583 19.000 0.062 0.000 0.810 180 A HN 0.618 nan 8.150 nan 0.000 0.446 184 H N 2.299 121.359 119.070 -0.016 0.000 3.140 184 H HA -0.085 4.473 4.556 0.003 0.000 0.316 184 H C 0.216 175.532 175.328 -0.021 0.000 0.986 184 H CA 1.249 57.285 56.048 -0.019 0.000 1.397 184 H CB 0.818 30.567 29.762 -0.022 0.000 1.377 184 H HN 0.187 nan 8.280 nan 0.000 0.585 185 D N 3.210 123.457 120.400 -0.255 0.000 2.172 185 D HA -0.171 4.471 4.640 0.003 0.000 0.196 185 D C 0.858 177.203 176.300 0.075 0.000 0.999 185 D CA 1.419 55.364 54.000 -0.092 0.000 0.856 185 D CB 0.116 40.815 40.800 -0.168 0.000 0.934 185 D HN 0.629 nan 8.370 nan 0.000 0.453 186 D N -0.371 120.212 120.400 0.305 0.000 2.328 186 D HA 0.072 4.714 4.640 0.003 0.000 0.221 186 D C 0.255 176.607 176.300 0.087 0.000 1.072 186 D CA -0.129 53.977 54.000 0.177 0.000 0.850 186 D CB 0.502 41.401 40.800 0.165 0.000 0.922 186 D HN 0.200 nan 8.370 nan 0.000 0.516 187 I N 0.587 121.216 120.570 0.097 0.000 2.365 187 I HA 0.181 4.353 4.170 0.003 0.000 0.291 187 I C 1.166 177.287 176.117 0.007 0.000 1.004 187 I CA -0.197 61.117 61.300 0.023 0.000 1.311 187 I CB 2.008 40.018 38.000 0.017 0.000 1.401 187 I HN -0.175 nan 8.210 nan 0.000 0.491 188 A N 6.561 129.371 122.820 -0.016 0.000 2.055 188 A HA 0.409 4.731 4.320 0.003 0.000 0.205 188 A C 0.268 177.832 177.584 -0.032 0.000 1.235 188 A CA 0.499 52.524 52.037 -0.021 0.000 0.822 188 A CB 0.503 19.489 19.000 -0.023 0.000 0.903 188 A HN 0.498 nan 8.150 nan 0.000 0.473 189 L N 0.451 121.648 121.223 -0.043 0.000 2.472 189 L HA 0.575 4.917 4.340 0.003 0.000 0.260 189 L C -2.074 174.757 176.870 -0.065 0.000 0.963 189 L CA -0.466 54.341 54.840 -0.055 0.000 0.829 189 L CB 2.014 44.044 42.059 -0.048 0.000 1.348 189 L HN 0.206 nan 8.230 nan 0.000 0.408 190 I N 4.956 125.476 120.570 -0.083 0.000 2.362 190 I HA 0.350 4.522 4.170 0.003 0.000 0.289 190 I C -0.411 175.662 176.117 -0.073 0.000 0.994 190 I CA -0.545 60.707 61.300 -0.080 0.000 1.158 190 I CB 1.827 39.767 38.000 -0.099 0.000 1.315 190 I HN 0.371 nan 8.210 nan 0.000 0.451 191 L N 6.573 127.778 121.223 -0.030 0.000 2.259 191 L HA 0.593 4.935 4.340 0.003 0.000 0.288 191 L C 0.267 177.166 176.870 0.048 0.000 1.051 191 L CA -0.426 54.422 54.840 0.014 0.000 0.824 191 L CB 1.054 43.141 42.059 0.047 0.000 1.206 191 L HN 0.651 nan 8.230 nan 0.000 0.429 192 A N 2.768 125.614 122.820 0.043 0.000 2.271 192 A HA 0.703 5.025 4.320 0.003 0.000 0.317 192 A C -0.071 177.576 177.584 0.104 0.000 1.245 192 A CA -0.351 51.729 52.037 0.071 0.000 0.857 192 A CB 0.670 19.701 19.000 0.051 0.000 1.175 192 A HN 0.586 nan 8.150 nan 0.000 0.512 193 T N 1.632 116.255 114.554 0.115 0.000 2.779 193 T HA 0.778 5.130 4.350 0.003 0.000 0.280 193 T C 0.408 175.159 174.700 0.086 0.000 0.987 193 T CA 0.274 62.440 62.100 0.109 0.000 0.966 193 T CB 1.471 70.415 68.868 0.126 0.000 0.933 193 T HN 1.634 nan 8.240 nan 0.000 0.442 194 G N 1.591 110.433 108.800 0.069 0.000 2.344 194 G HA2 0.524 4.486 3.960 0.003 0.000 0.282 194 G HA3 0.524 4.486 3.960 0.003 0.000 0.282 194 G C -0.166 174.759 174.900 0.041 0.000 1.281 194 G CA -0.329 44.798 45.100 0.046 0.000 0.877 194 G HN 0.847 nan 8.290 nan 0.000 0.494 195 G N -0.180 108.639 108.800 0.031 0.000 2.683 195 G HA2 0.501 4.463 3.960 0.003 0.000 0.260 195 G HA3 0.501 4.463 3.960 0.003 0.000 0.260 195 G C -0.312 174.616 174.900 0.048 0.000 1.238 195 G CA 0.149 45.267 45.100 0.031 0.000 0.934 195 G HN 0.500 nan 8.290 nan 0.000 0.534 196 P HA -0.030 nan 4.420 nan 0.000 0.216 196 P C 1.388 178.719 177.300 0.052 0.000 1.150 196 P CA 1.259 64.386 63.100 0.046 0.000 0.837 196 P CB -0.238 31.483 31.700 0.036 0.000 0.786 200 K N 1.054 121.551 120.400 0.161 0.000 2.103 200 K HA 0.077 4.399 4.320 0.003 0.000 0.207 200 K C 2.044 178.736 176.600 0.152 0.000 1.048 200 K CA 2.515 58.889 56.287 0.145 0.000 0.930 200 K CB -1.044 31.500 32.500 0.075 0.000 0.716 200 K HN 0.857 nan 8.250 nan 0.000 0.444 201 A N 0.870 123.759 122.820 0.115 0.000 1.930 201 A HA 0.300 4.622 4.320 0.003 0.000 0.217 201 A C 2.782 180.411 177.584 0.075 0.000 1.175 201 A CA 1.860 53.948 52.037 0.086 0.000 0.627 201 A CB -0.729 18.312 19.000 0.068 0.000 0.815 201 A HN 0.893 nan 8.150 nan 0.000 0.443 202 A N -1.516 121.349 122.820 0.074 0.000 1.933 202 A HA -0.078 4.244 4.320 0.003 0.000 0.218 202 A C 1.800 179.319 177.584 -0.107 0.000 1.175 202 A CA 1.296 53.317 52.037 -0.027 0.000 0.628 202 A CB -0.717 18.242 19.000 -0.068 0.000 0.814 202 A HN 0.586 nan 8.150 nan 0.000 0.444 203 Y N 0.105 120.418 120.300 0.021 0.000 2.477 203 Y HA 0.120 4.672 4.550 0.003 0.000 0.303 203 Y C 1.551 177.459 175.900 0.014 0.000 1.202 203 Y CA 0.770 58.879 58.100 0.016 0.000 1.282 203 Y CB 0.293 38.761 38.460 0.014 0.000 1.071 203 Y HN 0.242 nan 8.280 nan 0.000 0.510 204 S N -2.029 113.739 115.700 0.114 0.000 2.701 204 S HA -0.019 4.454 4.470 0.003 0.000 0.242 204 S C 1.726 176.350 174.600 0.041 0.000 1.025 204 S CA 0.380 58.625 58.200 0.076 0.000 1.016 204 S CB 0.133 63.376 63.200 0.071 0.000 0.977 204 S HN 0.444 nan 8.310 nan 0.000 0.546 205 S N 1.304 117.017 115.700 0.021 0.000 2.453 205 S HA 0.211 4.683 4.470 0.003 0.000 0.231 205 S C 1.831 176.432 174.600 0.003 0.000 1.005 205 S CA 0.838 59.041 58.200 0.005 0.000 0.949 205 S CB -0.487 62.702 63.200 -0.018 0.000 0.774 205 S HN 0.846 nan 8.310 nan 0.000 0.510 206 G N 0.718 109.521 108.800 0.006 0.000 2.176 206 G HA2 -0.203 3.759 3.960 0.003 0.000 0.253 206 G HA3 -0.203 3.759 3.960 0.003 0.000 0.253 206 G C -0.017 174.879 174.900 -0.007 0.000 0.979 206 G CA 0.301 45.404 45.100 0.004 0.000 0.641 206 G HN 0.489 nan 8.290 nan 0.000 0.530 207 K N 0.609 120.994 120.400 -0.025 0.000 2.156 207 K HA 0.583 4.905 4.320 0.003 0.000 0.250 207 K C -2.539 174.023 176.600 -0.065 0.000 0.955 207 K CA -2.106 54.158 56.287 -0.038 0.000 0.855 207 K CB 1.293 33.767 32.500 -0.044 0.000 1.101 207 K HN 0.006 nan 8.250 nan 0.000 0.434 208 P HA 0.135 nan 4.420 nan 0.000 0.266 208 P C -1.203 176.007 177.300 -0.149 0.000 1.195 208 P CA -0.079 62.977 63.100 -0.074 0.000 0.768 208 P CB 0.604 32.281 31.700 -0.037 0.000 0.838 209 A N 2.998 125.664 122.820 -0.258 0.000 2.498 209 A HA 0.790 5.112 4.320 0.003 0.000 0.298 209 A C -1.130 176.267 177.584 -0.311 0.000 1.075 209 A CA -0.662 51.136 52.037 -0.398 0.000 0.714 209 A CB 1.148 19.680 19.000 -0.780 0.000 1.299 209 A HN 0.442 nan 8.150 nan 0.000 0.407 210 I N 1.585 122.045 120.570 -0.183 0.000 2.447 210 I HA 0.504 4.676 4.170 0.003 0.000 0.287 210 I C 0.630 176.753 176.117 0.011 0.000 1.023 210 I CA -0.519 60.754 61.300 -0.046 0.000 1.083 210 I CB 2.157 40.125 38.000 -0.053 0.000 1.245 210 I HN 0.764 nan 8.210 nan 0.000 0.434 211 G N 4.910 113.792 108.800 0.137 0.000 2.425 211 G HA2 0.680 4.642 3.960 0.003 0.000 0.302 211 G HA3 0.680 4.642 3.960 0.003 0.000 0.302 211 G C -0.591 174.390 174.900 0.135 0.000 1.159 211 G CA -0.275 44.929 45.100 0.173 0.000 0.865 211 G HN 0.345 nan 8.290 nan 0.000 0.515 216 N N -0.296 118.407 118.700 0.005 0.000 2.419 216 N HA 0.497 5.240 4.740 0.003 0.000 0.264 216 N C -0.482 175.039 175.510 0.018 0.000 1.031 216 N CA -0.220 52.833 53.050 0.005 0.000 0.951 216 N CB 1.590 40.065 38.487 -0.019 0.000 1.101 216 N HN 0.317 nan 8.380 nan 0.000 0.488 217 V N 6.644 126.578 119.914 0.034 0.000 2.318 217 V HA 0.422 4.544 4.120 0.003 0.000 0.271 217 V C -1.983 174.163 176.094 0.087 0.000 1.030 217 V CA -1.360 60.976 62.300 0.061 0.000 0.844 217 V CB 0.987 32.845 31.823 0.058 0.000 1.015 217 V HN 0.661 nan 8.190 nan 0.000 0.460 218 P HA 0.480 nan 4.420 nan 0.000 0.287 218 P C -0.988 176.420 177.300 0.179 0.000 1.270 218 P CA -0.539 62.637 63.100 0.126 0.000 0.844 218 P CB 2.293 34.052 31.700 0.100 0.000 1.068 219 V N 2.558 122.584 119.914 0.186 0.000 2.540 219 V HA 0.262 4.384 4.120 0.003 0.000 0.302 219 V C 0.042 176.250 176.094 0.190 0.000 1.035 219 V CA -0.785 61.638 62.300 0.206 0.000 0.873 219 V CB 2.243 34.206 31.823 0.234 0.000 0.992 219 V HN 0.252 nan 8.190 nan 0.000 0.428 220 V N 6.364 126.368 119.914 0.149 0.000 2.394 220 V HA 0.489 4.611 4.120 0.003 0.000 0.282 220 V C -0.107 176.072 176.094 0.142 0.000 1.031 220 V CA -0.343 62.030 62.300 0.122 0.000 0.881 220 V CB 1.570 33.439 31.823 0.077 0.000 0.982 220 V HN 0.654 nan 8.190 nan 0.000 0.451 221 I N 5.230 125.884 120.570 0.140 0.000 2.359 221 I HA 0.342 4.514 4.170 0.003 0.000 0.284 221 I C -0.255 175.928 176.117 0.111 0.000 1.018 221 I CA -0.542 60.828 61.300 0.116 0.000 1.173 221 I CB 1.429 39.438 38.000 0.014 0.000 1.326 221 I HN 0.735 nan 8.210 nan 0.000 0.462 222 D N 4.001 124.474 120.400 0.121 0.000 2.466 222 D HA 0.122 4.764 4.640 0.003 0.000 0.262 222 D C 0.723 177.057 176.300 0.057 0.000 1.177 222 D CA -0.588 53.484 54.000 0.121 0.000 1.035 222 D CB 0.798 41.707 40.800 0.181 0.000 1.105 222 D HN 0.489 nan 8.370 nan 0.000 0.551 223 E N -1.676 118.553 120.200 0.048 0.000 2.516 223 E HA -0.036 4.316 4.350 0.003 0.000 0.199 223 E C 1.239 177.837 176.600 -0.003 0.000 1.069 223 E CA 1.048 57.462 56.400 0.023 0.000 0.876 223 E CB -0.702 29.016 29.700 0.029 0.000 0.843 223 E HN 0.545 nan 8.360 nan 0.000 0.530 224 T N -2.914 111.630 114.554 -0.017 0.000 3.069 224 T HA 0.501 4.853 4.350 0.003 0.000 0.252 224 T C 0.929 175.616 174.700 -0.022 0.000 1.053 224 T CA -0.130 61.951 62.100 -0.032 0.000 0.964 224 T CB 0.080 68.911 68.868 -0.062 0.000 1.005 224 T HN 0.238 nan 8.240 nan 0.000 0.532 225 A N 1.717 124.535 122.820 -0.004 0.000 2.406 225 A HA 0.376 4.698 4.320 0.003 0.000 0.243 225 A C 0.327 177.910 177.584 -0.002 0.000 1.082 225 A CA -0.411 51.636 52.037 0.017 0.000 0.786 225 A CB -0.067 18.970 19.000 0.061 0.000 1.029 225 A HN 0.396 nan 8.150 nan 0.000 0.495 226 D N 1.590 121.996 120.400 0.010 0.000 2.359 226 D HA 0.095 4.737 4.640 0.003 0.000 0.250 226 D C 0.971 177.243 176.300 -0.046 0.000 1.264 226 D CA -0.308 53.686 54.000 -0.010 0.000 0.911 226 D CB 0.139 40.944 40.800 0.008 0.000 1.056 226 D HN 0.285 nan 8.370 nan 0.000 0.499 227 I N 3.638 124.165 120.570 -0.072 0.000 2.439 227 I HA -0.174 3.998 4.170 0.003 0.000 0.251 227 I C 2.021 178.045 176.117 -0.156 0.000 1.139 227 I CA 0.801 62.024 61.300 -0.129 0.000 1.438 227 I CB -0.368 37.557 38.000 -0.125 0.000 1.085 227 I HN 0.390 nan 8.210 nan 0.000 0.427 228 K N 0.793 121.135 120.400 -0.098 0.000 2.062 228 K HA -0.121 4.201 4.320 0.003 0.000 0.205 228 K C 2.570 179.129 176.600 -0.068 0.000 1.051 228 K CA 1.580 57.825 56.287 -0.070 0.000 0.941 228 K CB -0.226 32.255 32.500 -0.032 0.000 0.719 228 K HN 0.280 nan 8.250 nan 0.000 0.440 229 R N 1.218 121.683 120.500 -0.058 0.000 2.073 229 R HA -0.015 4.327 4.340 0.003 0.000 0.234 229 R C 2.330 178.544 176.300 -0.142 0.000 1.134 229 R CA 1.766 57.840 56.100 -0.043 0.000 0.952 229 R CB -1.624 28.684 30.300 0.014 0.000 0.850 229 R HN 0.351 nan 8.270 nan 0.000 0.433 230 A N 0.360 123.021 122.820 -0.267 0.000 1.908 230 A HA -0.035 4.287 4.320 0.003 0.000 0.218 230 A C 2.602 179.827 177.584 -0.599 0.000 1.181 230 A CA 1.898 53.507 52.037 -0.713 0.000 0.627 230 A CB -0.577 17.995 19.000 -0.713 0.000 0.818 230 A HN 0.370 nan 8.150 nan 0.000 0.445 231 V N -0.310 119.352 119.914 -0.420 0.000 2.244 231 V HA -0.201 3.921 4.120 0.003 0.000 0.244 231 V C 3.080 178.929 176.094 -0.408 0.000 1.042 231 V CA 1.865 63.906 62.300 -0.431 0.000 1.006 231 V CB -1.412 30.105 31.823 -0.511 0.000 0.641 231 V HN 0.634 nan 8.190 nan 0.000 0.446 232 A N -0.231 122.352 122.820 -0.395 0.000 1.884 232 A HA -0.310 4.012 4.320 0.003 0.000 0.219 232 A C 2.492 179.973 177.584 -0.172 0.000 1.197 232 A CA 2.804 54.638 52.037 -0.339 0.000 0.637 232 A CB -1.016 17.977 19.000 -0.012 0.000 0.827 232 A HN 0.504 nan 8.150 nan 0.000 0.450 233 S N -0.949 114.677 115.700 -0.124 0.000 2.348 233 S HA -0.131 4.341 4.470 0.003 0.000 0.221 233 S C 1.860 176.452 174.600 -0.013 0.000 1.033 233 S CA 1.422 59.606 58.200 -0.026 0.000 1.010 233 S CB -0.499 62.737 63.200 0.060 0.000 0.891 233 S HN 0.336 nan 8.310 nan 0.000 0.442 234 V N 1.733 121.594 119.914 -0.088 0.000 2.720 234 V HA -0.045 4.077 4.120 0.003 0.000 0.256 234 V C 1.148 177.253 176.094 0.018 0.000 1.082 234 V CA 1.049 63.343 62.300 -0.010 0.000 1.101 234 V CB -0.628 31.165 31.823 -0.051 0.000 0.693 234 V HN 0.284 nan 8.190 nan 0.000 0.479 238 K N 2.489 122.938 120.400 0.082 0.000 2.365 238 K HA 0.179 4.501 4.320 0.003 0.000 0.197 238 K C 1.878 178.524 176.600 0.077 0.000 1.042 238 K CA 1.661 57.991 56.287 0.071 0.000 0.987 238 K CB -0.535 31.991 32.500 0.044 0.000 0.779 238 K HN 0.792 nan 8.250 nan 0.000 0.484 239 T N -2.396 112.217 114.554 0.098 0.000 3.037 239 T HA 0.123 4.475 4.350 0.003 0.000 0.251 239 T C 0.661 175.417 174.700 0.093 0.000 1.079 239 T CA -0.513 61.635 62.100 0.080 0.000 1.067 239 T CB -0.360 68.553 68.868 0.075 0.000 0.948 239 T HN -0.030 nan 8.240 nan 0.000 0.496 240 F N 4.018 123.974 119.950 0.009 0.000 2.557 240 F HA 0.282 4.811 4.527 0.003 0.000 0.384 240 F C 0.735 176.538 175.800 0.004 0.000 1.057 240 F CA -0.321 57.684 58.000 0.008 0.000 1.169 240 F CB -0.234 38.769 39.000 0.006 0.000 1.070 240 F HN 0.209 nan 8.300 nan 0.000 0.554 241 D N 4.383 124.461 120.400 -0.537 0.000 2.751 241 D HA -0.318 4.324 4.640 0.003 0.000 0.233 241 D C 0.036 176.257 176.300 -0.132 0.000 1.149 241 D CA 1.309 55.093 54.000 -0.360 0.000 0.682 241 D CB -1.358 39.234 40.800 -0.348 0.000 1.068 241 D HN 0.793 nan 8.370 nan 0.000 0.429 242 N N -1.307 117.341 118.700 -0.088 0.000 2.727 242 N HA -0.178 4.564 4.740 0.003 0.000 0.249 242 N C 1.020 176.530 175.510 -0.000 0.000 1.048 242 N CA 2.197 55.227 53.050 -0.033 0.000 0.714 242 N CB -1.550 36.913 38.487 -0.040 0.000 0.959 242 N HN 1.076 nan 8.380 nan 0.000 0.544 243 G N -2.580 106.241 108.800 0.035 0.000 2.136 243 G HA2 -0.296 3.666 3.960 0.003 0.000 0.242 243 G HA3 -0.296 3.666 3.960 0.003 0.000 0.242 243 G C -0.040 174.889 174.900 0.047 0.000 0.989 243 G CA 0.193 45.324 45.100 0.052 0.000 0.682 243 G HN 0.480 nan 8.290 nan 0.000 0.522 244 V N 1.266 121.210 119.914 0.050 0.000 2.320 244 V HA 0.603 4.725 4.120 0.003 0.000 0.265 244 V C 0.166 176.315 176.094 0.091 0.000 1.048 244 V CA -0.052 62.273 62.300 0.043 0.000 0.865 244 V CB 1.159 32.992 31.823 0.016 0.000 1.043 244 V HN 0.729 nan 8.190 nan 0.000 0.474 245 V N 2.744 122.696 119.914 0.063 0.000 2.950 245 V HA 0.382 4.504 4.120 0.003 0.000 0.295 245 V C 0.979 177.068 176.094 -0.009 0.000 1.297 245 V CA -0.455 61.880 62.300 0.058 0.000 0.962 245 V CB 0.597 32.468 31.823 0.080 0.000 1.081 245 V HN 0.736 nan 8.190 nan 0.000 0.432 246 C N 2.558 121.833 119.300 -0.042 0.000 2.386 246 C HA 0.330 4.792 4.460 0.003 0.000 0.279 246 C C 1.697 176.584 174.990 -0.172 0.000 1.208 246 C CA 1.917 60.875 59.018 -0.100 0.000 1.747 246 C CB -0.574 27.107 27.740 -0.098 0.000 2.046 246 C HN 1.365 nan 8.230 nan 0.000 0.453 247 A N 0.629 123.358 122.820 -0.152 0.000 3.154 247 A HA 0.560 4.882 4.320 0.003 0.000 0.310 247 A C 0.549 178.103 177.584 -0.050 0.000 1.093 247 A CA 0.798 52.729 52.037 -0.177 0.000 1.006 247 A CB -0.598 18.314 19.000 -0.146 0.000 1.084 247 A HN 1.261 nan 8.150 nan 0.000 0.549 248 S N 0.817 116.499 115.700 -0.031 0.000 2.578 248 S HA 0.488 4.960 4.470 0.003 0.000 0.283 248 S C -0.018 174.603 174.600 0.035 0.000 1.195 248 S CA -0.667 57.541 58.200 0.013 0.000 1.050 248 S CB 0.852 64.065 63.200 0.021 0.000 1.012 248 S HN 0.504 nan 8.310 nan 0.000 0.511 249 E N 2.517 122.753 120.200 0.060 0.000 2.414 249 E HA 0.068 4.420 4.350 0.003 0.000 0.263 249 E C -0.124 176.528 176.600 0.086 0.000 1.000 249 E CA -0.247 56.203 56.400 0.084 0.000 0.914 249 E CB 0.366 30.131 29.700 0.109 0.000 0.948 249 E HN 0.712 nan 8.360 nan 0.000 0.444 250 Q N 0.348 120.209 119.800 0.102 0.000 2.423 250 Q HA 0.304 4.646 4.340 0.003 0.000 0.231 250 Q C 0.070 176.174 176.000 0.172 0.000 0.894 250 Q CA 0.811 56.685 55.803 0.119 0.000 0.938 250 Q CB 0.996 29.796 28.738 0.103 0.000 1.079 250 Q HN 0.684 nan 8.270 nan 0.000 0.552 251 A N 0.296 123.227 122.820 0.186 0.000 2.589 251 A HA 0.574 4.896 4.320 0.003 0.000 0.296 251 A C -0.866 176.852 177.584 0.223 0.000 1.062 251 A CA -0.682 51.506 52.037 0.251 0.000 0.686 251 A CB 1.290 20.533 19.000 0.406 0.000 1.282 251 A HN -0.013 nan 8.150 nan 0.000 0.404 252 V N -0.056 119.988 119.914 0.217 0.000 2.439 252 V HA 0.789 4.911 4.120 0.003 0.000 0.282 252 V C -0.336 175.906 176.094 0.247 0.000 1.039 252 V CA -0.458 61.958 62.300 0.192 0.000 0.913 252 V CB 0.788 32.695 31.823 0.140 0.000 0.983 252 V HN 0.602 nan 8.190 nan 0.000 0.460 253 I N 4.987 125.690 120.570 0.221 0.000 2.355 253 I HA 0.524 4.696 4.170 0.003 0.000 0.288 253 I C -0.617 175.615 176.117 0.192 0.000 0.999 253 I CA -0.638 60.806 61.300 0.239 0.000 1.163 253 I CB 1.823 39.934 38.000 0.186 0.000 1.316 253 I HN 0.441 nan 8.210 nan 0.000 0.454 254 V N 6.998 127.047 119.914 0.224 0.000 2.444 254 V HA 0.267 4.389 4.120 0.003 0.000 0.294 254 V C 0.232 176.461 176.094 0.224 0.000 1.022 254 V CA -0.889 61.523 62.300 0.188 0.000 0.850 254 V CB 1.958 33.846 31.823 0.107 0.000 0.992 254 V HN 0.380 nan 8.190 nan 0.000 0.426 255 V N 3.809 123.823 119.914 0.166 0.000 2.557 255 V HA -0.069 4.053 4.120 0.003 0.000 0.301 255 V C 1.614 177.800 176.094 0.152 0.000 1.026 255 V CA 0.750 63.138 62.300 0.147 0.000 1.137 255 V CB 0.478 32.379 31.823 0.131 0.000 0.917 255 V HN 1.112 nan 8.190 nan 0.000 0.484 256 D N 3.429 123.903 120.400 0.124 0.000 2.203 256 D HA -0.247 4.395 4.640 0.003 0.000 0.199 256 D C 1.865 178.224 176.300 0.098 0.000 0.997 256 D CA 1.788 55.846 54.000 0.096 0.000 0.863 256 D CB 0.203 41.010 40.800 0.011 0.000 0.928 256 D HN 0.764 nan 8.370 nan 0.000 0.458 257 E N -0.492 119.752 120.200 0.075 0.000 2.160 257 E HA -0.140 4.212 4.350 0.003 0.000 0.195 257 E C 1.629 178.263 176.600 0.057 0.000 0.991 257 E CA 1.493 57.925 56.400 0.054 0.000 0.810 257 E CB 0.071 29.794 29.700 0.038 0.000 0.742 257 E HN 0.378 nan 8.360 nan 0.000 0.466 258 V N -1.653 118.304 119.914 0.072 0.000 3.319 258 V HA 0.220 4.342 4.120 0.003 0.000 0.317 258 V C 1.525 177.648 176.094 0.048 0.000 1.411 258 V CA -0.177 62.145 62.300 0.038 0.000 1.112 258 V CB -0.795 31.030 31.823 0.003 0.000 1.031 258 V HN 0.192 nan 8.190 nan 0.000 0.448 259 Y N 2.356 122.647 120.300 -0.015 0.000 2.070 259 Y HA -0.182 4.370 4.550 0.003 0.000 0.279 259 Y C 2.285 178.167 175.900 -0.029 0.000 1.134 259 Y CA 2.524 60.616 58.100 -0.013 0.000 1.113 259 Y CB -0.075 38.386 38.460 0.001 0.000 0.981 259 Y HN 0.288 nan 8.280 nan 0.000 0.487 260 D N 0.041 120.556 120.400 0.192 0.000 2.182 260 D HA -0.218 4.424 4.640 0.003 0.000 0.201 260 D C 1.978 178.257 176.300 -0.034 0.000 0.986 260 D CA 1.638 55.686 54.000 0.081 0.000 0.847 260 D CB -0.374 40.484 40.800 0.096 0.000 0.942 260 D HN 0.642 nan 8.370 nan 0.000 0.467 261 E N 0.448 120.620 120.200 -0.046 0.000 2.106 261 E HA -0.117 4.235 4.350 0.003 0.000 0.192 261 E C 2.011 178.507 176.600 -0.174 0.000 0.984 261 E CA 0.555 56.903 56.400 -0.087 0.000 0.806 261 E CB 0.228 29.890 29.700 -0.065 0.000 0.750 261 E HN -0.003 nan 8.360 nan 0.000 0.458 262 V N 1.553 121.324 119.914 -0.238 0.000 2.244 262 V HA -0.251 3.871 4.120 0.003 0.000 0.244 262 V C 2.544 178.342 176.094 -0.494 0.000 1.042 262 V CA 2.142 64.197 62.300 -0.410 0.000 1.006 262 V CB -0.584 30.997 31.823 -0.403 0.000 0.641 262 V HN 0.293 nan 8.190 nan 0.000 0.446 263 K N 0.228 120.423 120.400 -0.341 0.000 2.089 263 K HA -0.281 4.042 4.320 0.003 0.000 0.210 263 K C 2.148 178.712 176.600 -0.060 0.000 1.048 263 K CA 2.314 58.515 56.287 -0.144 0.000 0.926 263 K CB -0.175 32.224 32.500 -0.169 0.000 0.714 263 K HN 0.615 nan 8.250 nan 0.000 0.448 264 E N 0.996 121.134 120.200 -0.103 0.000 2.152 264 E HA -0.096 4.256 4.350 0.003 0.000 0.192 264 E C 1.925 178.485 176.600 -0.067 0.000 0.983 264 E CA 0.708 57.072 56.400 -0.060 0.000 0.818 264 E CB -0.406 29.262 29.700 -0.053 0.000 0.758 264 E HN 0.145 nan 8.360 nan 0.000 0.467 265 R N -0.757 119.649 120.500 -0.157 0.000 2.148 265 R HA 0.043 4.385 4.340 0.003 0.000 0.227 265 R C 1.933 178.222 176.300 -0.018 0.000 1.103 265 R CA 0.620 56.640 56.100 -0.134 0.000 0.983 265 R CB -0.952 29.209 30.300 -0.233 0.000 0.874 265 R HN 0.501 nan 8.270 nan 0.000 0.451 266 F N 0.548 120.500 119.950 0.004 0.000 2.126 266 F HA -0.175 4.354 4.527 0.004 0.000 0.299 266 F C 2.399 178.239 175.800 0.066 0.000 1.096 266 F CA 1.247 59.261 58.000 0.024 0.000 1.255 266 F CB -0.927 38.039 39.000 -0.057 0.000 0.997 266 F HN 0.066 nan 8.300 nan 0.000 0.479 267 A N -0.326 122.615 122.820 0.202 0.000 1.972 267 A HA -0.185 4.137 4.320 0.003 0.000 0.219 267 A C 2.213 179.842 177.584 0.076 0.000 1.169 267 A CA 1.762 53.866 52.037 0.111 0.000 0.635 267 A CB -1.169 17.861 19.000 0.050 0.000 0.810 267 A HN 0.392 nan 8.150 nan 0.000 0.446 268 S N -1.498 114.228 115.700 0.042 0.000 2.603 268 S HA -0.054 4.419 4.470 0.003 0.000 0.229 268 S C 0.917 175.381 174.600 -0.227 0.000 0.972 268 S CA 0.804 58.950 58.200 -0.089 0.000 0.935 268 S CB -0.547 62.569 63.200 -0.139 0.000 0.769 268 S HN 0.702 nan 8.310 nan 0.000 0.536 269 H N 0.174 119.279 119.070 0.058 0.000 2.916 269 H HA 0.289 4.847 4.556 0.004 0.000 0.262 269 H C 1.202 176.571 175.328 0.069 0.000 1.178 269 H CA 0.275 56.363 56.048 0.068 0.000 1.090 269 H CB 0.605 30.428 29.762 0.102 0.000 1.657 269 H HN 0.498 nan 8.280 nan 0.000 0.601 270 K N 0.821 121.306 120.400 0.143 0.000 2.975 270 K HA -0.171 4.151 4.320 0.003 0.000 0.257 270 K C 0.322 176.992 176.600 0.116 0.000 1.005 270 K CA 0.912 57.266 56.287 0.111 0.000 0.738 270 K CB -2.940 29.605 32.500 0.076 0.000 1.236 270 K HN 0.543 nan 8.250 nan 0.000 0.483 271 A N 1.560 124.463 122.820 0.139 0.000 2.252 271 A HA 0.548 4.870 4.320 0.003 0.000 0.309 271 A C -0.023 177.575 177.584 0.024 0.000 1.285 271 A CA -0.232 51.827 52.037 0.038 0.000 0.900 271 A CB 0.176 19.144 19.000 -0.054 0.000 1.157 271 A HN 0.755 nan 8.150 nan 0.000 0.536 272 H N 3.732 122.757 119.070 -0.075 0.000 2.782 272 H HA 0.313 4.871 4.556 0.003 0.000 0.285 272 H C -0.933 174.325 175.328 -0.116 0.000 1.093 272 H CA -0.078 55.935 56.048 -0.059 0.000 1.410 272 H CB 0.849 30.589 29.762 -0.036 0.000 1.439 272 H HN 0.308 nan 8.280 nan 0.000 0.469 273 V N 8.167 127.837 119.914 -0.407 0.000 2.439 273 V HA 0.012 4.134 4.120 0.003 0.000 0.271 273 V C 0.712 176.549 176.094 -0.428 0.000 1.040 273 V CA -0.344 61.750 62.300 -0.345 0.000 1.002 273 V CB 0.516 32.220 31.823 -0.198 0.000 1.000 273 V HN 0.601 nan 8.190 nan 0.000 0.477 274 L N 5.659 126.759 121.223 -0.205 0.000 2.410 274 L HA 0.214 4.556 4.340 0.003 0.000 0.273 274 L C 1.177 178.001 176.870 -0.077 0.000 1.152 274 L CA 0.347 55.158 54.840 -0.047 0.000 0.855 274 L CB 0.923 42.986 42.059 0.007 0.000 1.129 274 L HN 0.883 nan 8.230 nan 0.000 0.463 275 S N 2.298 117.986 115.700 -0.020 0.000 2.572 275 S HA 0.053 4.525 4.470 0.003 0.000 0.262 275 S C 1.472 176.063 174.600 -0.016 0.000 1.375 275 S CA 0.156 58.346 58.200 -0.016 0.000 0.996 275 S CB 0.649 63.858 63.200 0.016 0.000 0.892 275 S HN 0.684 nan 8.310 nan 0.000 0.562 276 K N 0.557 120.949 120.400 -0.012 0.000 2.063 276 K HA -0.104 4.218 4.320 0.003 0.000 0.208 276 K C 2.555 179.161 176.600 0.010 0.000 1.048 276 K CA 2.352 58.634 56.287 -0.009 0.000 0.928 276 K CB -2.199 30.299 32.500 -0.005 0.000 0.713 276 K HN 1.007 nan 8.250 nan 0.000 0.442 277 T N -1.254 113.311 114.554 0.019 0.000 2.896 277 T HA -0.103 4.249 4.350 0.003 0.000 0.263 277 T C 1.559 176.284 174.700 0.041 0.000 1.050 277 T CA 1.171 63.288 62.100 0.028 0.000 1.140 277 T CB -0.153 68.729 68.868 0.024 0.000 0.877 277 T HN 0.435 nan 8.240 nan 0.000 0.457 278 D N 2.085 122.513 120.400 0.046 0.000 2.178 278 D HA 0.091 4.733 4.640 0.003 0.000 0.202 278 D C 2.389 178.743 176.300 0.089 0.000 0.974 278 D CA 1.281 55.319 54.000 0.064 0.000 0.841 278 D CB -0.564 40.285 40.800 0.083 0.000 0.953 278 D HN 0.573 nan 8.370 nan 0.000 0.478 279 A N 0.842 123.706 122.820 0.072 0.000 2.015 279 A HA -0.172 4.150 4.320 0.003 0.000 0.219 279 A C 1.784 179.487 177.584 0.198 0.000 1.163 279 A CA 1.408 53.513 52.037 0.115 0.000 0.646 279 A CB -0.228 18.746 19.000 -0.042 0.000 0.806 279 A HN -0.000 nan 8.150 nan 0.000 0.448 280 D N -0.137 120.333 120.400 0.115 0.000 2.097 280 D HA -0.038 4.604 4.640 0.003 0.000 0.197 280 D C 2.472 178.824 176.300 0.087 0.000 0.984 280 D CA 2.270 56.331 54.000 0.101 0.000 0.826 280 D CB -0.279 40.559 40.800 0.064 0.000 0.973 280 D HN 0.482 nan 8.370 nan 0.000 0.460 281 K N 0.845 121.288 120.400 0.071 0.000 2.063 281 K HA -0.101 4.221 4.320 0.003 0.000 0.208 281 K C 2.351 178.979 176.600 0.046 0.000 1.048 281 K CA 1.489 57.805 56.287 0.048 0.000 0.928 281 K CB -1.275 31.247 32.500 0.037 0.000 0.713 281 K HN 0.110 nan 8.250 nan 0.000 0.442 282 V N 1.131 121.097 119.914 0.087 0.000 2.252 282 V HA -0.317 3.805 4.120 0.003 0.000 0.249 282 V C 2.630 178.703 176.094 -0.036 0.000 1.056 282 V CA 2.293 64.634 62.300 0.068 0.000 1.022 282 V CB -0.630 31.323 31.823 0.215 0.000 0.641 282 V HN 0.578 nan 8.190 nan 0.000 0.445 283 R N 0.324 120.832 120.500 0.014 0.000 2.133 283 R HA -0.246 4.096 4.340 0.003 0.000 0.247 283 R C 2.524 178.782 176.300 -0.069 0.000 1.151 283 R CA 2.322 58.375 56.100 -0.077 0.000 0.971 283 R CB -0.451 29.894 30.300 0.076 0.000 0.866 283 R HN 0.642 nan 8.270 nan 0.000 0.447 284 K N 0.163 120.549 120.400 -0.023 0.000 2.217 284 K HA -0.000 4.322 4.320 0.003 0.000 0.202 284 K C 1.848 178.423 176.600 -0.042 0.000 1.051 284 K CA 1.294 57.566 56.287 -0.025 0.000 0.952 284 K CB -0.389 32.109 32.500 -0.004 0.000 0.736 284 K HN 0.054 nan 8.250 nan 0.000 0.453 285 V N 0.785 120.669 119.914 -0.050 0.000 2.788 285 V HA -0.011 4.111 4.120 0.003 0.000 0.251 285 V C 2.320 178.361 176.094 -0.088 0.000 1.068 285 V CA 0.853 63.119 62.300 -0.056 0.000 1.090 285 V CB -0.142 31.656 31.823 -0.042 0.000 0.710 285 V HN 0.487 nan 8.190 nan 0.000 0.467 286 L N -0.858 120.284 121.223 -0.134 0.000 2.044 286 L HA 0.038 4.380 4.340 0.003 0.000 0.205 286 L C 0.676 177.452 176.870 -0.157 0.000 1.075 286 L CA 1.264 55.997 54.840 -0.178 0.000 0.747 286 L CB -0.026 41.849 42.059 -0.307 0.000 0.903 286 L HN 0.192 nan 8.230 nan 0.000 0.435 287 L N -0.472 120.660 121.223 -0.152 0.000 2.354 287 L HA 0.529 4.871 4.340 0.003 0.000 0.269 287 L C -0.614 176.197 176.870 -0.099 0.000 1.005 287 L CA -0.446 54.303 54.840 -0.151 0.000 0.819 287 L CB 2.456 44.387 42.059 -0.214 0.000 1.311 287 L HN -0.049 nan 8.230 nan 0.000 0.423 292 L N 1.596 122.761 121.223 -0.098 0.000 2.559 292 L HA 0.205 4.547 4.340 0.003 0.000 0.274 292 L C 0.534 177.364 176.870 -0.066 0.000 1.205 292 L CA 0.366 55.151 54.840 -0.092 0.000 0.907 292 L CB -0.014 42.006 42.059 -0.065 0.000 1.153 292 L HN 0.753 nan 8.230 nan 0.000 0.490 293 N N 3.784 122.441 118.700 -0.072 0.000 2.468 293 N HA 0.125 4.867 4.740 0.003 0.000 0.265 293 N C 0.711 176.195 175.510 -0.042 0.000 1.199 293 N CA 0.746 53.764 53.050 -0.053 0.000 0.928 293 N CB 1.494 39.946 38.487 -0.058 0.000 1.059 293 N HN 0.789 nan 8.380 nan 0.000 0.467 294 A N 4.062 126.865 122.820 -0.028 0.000 1.968 294 A HA -0.041 4.281 4.320 0.003 0.000 0.217 294 A C 2.127 179.698 177.584 -0.022 0.000 1.169 294 A CA 1.819 53.842 52.037 -0.022 0.000 0.638 294 A CB -0.856 18.144 19.000 -0.001 0.000 0.812 294 A HN 0.749 nan 8.150 nan 0.000 0.446 295 K N -0.066 120.322 120.400 -0.020 0.000 2.283 295 K HA 0.169 4.491 4.320 0.003 0.000 0.202 295 K C 1.751 178.335 176.600 -0.027 0.000 1.048 295 K CA 1.355 57.630 56.287 -0.020 0.000 0.948 295 K CB -0.805 31.684 32.500 -0.018 0.000 0.742 295 K HN 0.581 nan 8.250 nan 0.000 0.458 296 I N 0.523 121.072 120.570 -0.035 0.000 2.716 296 I HA -0.006 4.166 4.170 0.003 0.000 0.259 296 I C -0.025 176.070 176.117 -0.037 0.000 1.172 296 I CA 0.191 61.467 61.300 -0.040 0.000 1.478 296 I CB 0.496 38.462 38.000 -0.055 0.000 1.104 296 I HN 0.054 nan 8.210 nan 0.000 0.439 297 V N 2.189 122.081 119.914 -0.037 0.000 2.599 297 V HA 0.101 4.223 4.120 0.003 0.000 0.300 297 V C 1.298 177.373 176.094 -0.032 0.000 1.034 297 V CA 0.847 63.126 62.300 -0.035 0.000 1.115 297 V CB 0.080 31.879 31.823 -0.041 0.000 0.934 297 V HN 0.685 nan 8.190 nan 0.000 0.485 298 G N 3.501 112.285 108.800 -0.028 0.000 2.283 298 G HA2 -0.210 3.752 3.960 0.003 0.000 0.280 298 G HA3 -0.210 3.752 3.960 0.003 0.000 0.280 298 G C 0.116 174.997 174.900 -0.031 0.000 1.029 298 G CA 0.044 45.127 45.100 -0.029 0.000 0.840 298 G HN 0.629 nan 8.290 nan 0.000 0.505 299 Q N -0.124 119.659 119.800 -0.027 0.000 2.226 299 Q HA 0.480 4.822 4.340 0.003 0.000 0.256 299 Q C -2.064 173.922 176.000 -0.023 0.000 0.962 299 Q CA -1.958 53.829 55.803 -0.026 0.000 0.887 299 Q CB 1.896 30.619 28.738 -0.025 0.000 1.282 299 Q HN 0.304 nan 8.270 nan 0.000 0.449 300 P HA 0.047 nan 4.420 nan 0.000 0.272 300 P C -0.183 177.108 177.300 -0.016 0.000 1.230 300 P CA 0.139 63.227 63.100 -0.019 0.000 0.788 300 P CB 0.666 32.353 31.700 -0.021 0.000 0.949 301 A N 2.239 125.053 122.820 -0.010 0.000 1.902 301 A HA -0.160 4.162 4.320 0.003 0.000 0.217 301 A C 2.086 179.656 177.584 -0.024 0.000 1.181 301 A CA 2.494 54.526 52.037 -0.009 0.000 0.623 301 A CB -2.127 16.871 19.000 -0.003 0.000 0.818 301 A HN 0.605 nan 8.150 nan 0.000 0.443 302 T N 0.696 115.234 114.554 -0.028 0.000 2.620 302 T HA -0.220 4.133 4.350 0.003 0.000 0.267 302 T C 2.131 176.811 174.700 -0.034 0.000 1.044 302 T CA 2.224 64.302 62.100 -0.037 0.000 1.161 302 T CB -0.625 68.225 68.868 -0.029 0.000 0.862 302 T HN 0.656 nan 8.240 nan 0.000 0.438 303 A N 0.590 123.394 122.820 -0.027 0.000 1.929 303 A HA 0.101 4.423 4.320 0.003 0.000 0.216 303 A C 2.330 179.900 177.584 -0.024 0.000 1.176 303 A CA 0.930 52.952 52.037 -0.025 0.000 0.628 303 A CB -0.690 18.296 19.000 -0.023 0.000 0.816 303 A HN 0.519 nan 8.150 nan 0.000 0.444 304 I N 0.004 120.561 120.570 -0.022 0.000 2.179 304 I HA -0.285 3.887 4.170 0.003 0.000 0.242 304 I C 2.970 179.077 176.117 -0.017 0.000 1.088 304 I CA 1.122 62.410 61.300 -0.020 0.000 1.357 304 I CB -0.332 37.659 38.000 -0.015 0.000 1.051 304 I HN 0.333 nan 8.210 nan 0.000 0.409 305 A N 0.604 123.410 122.820 -0.023 0.000 1.883 305 A HA -0.168 4.154 4.320 0.003 0.000 0.217 305 A C 1.756 179.322 177.584 -0.031 0.000 1.186 305 A CA 1.884 53.901 52.037 -0.033 0.000 0.624 305 A CB -1.286 17.670 19.000 -0.073 0.000 0.822 305 A HN 0.439 nan 8.150 nan 0.000 0.444 309 G N -0.729 108.068 108.800 -0.005 0.000 2.141 309 G HA2 -0.036 3.926 3.960 0.003 0.000 0.231 309 G HA3 -0.036 3.926 3.960 0.003 0.000 0.231 309 G C 0.090 174.987 174.900 -0.005 0.000 0.984 309 G CA 0.168 45.266 45.100 -0.004 0.000 0.660 309 G HN 1.319 nan 8.290 nan 0.000 0.525 310 V N 0.790 120.697 119.914 -0.010 0.000 2.465 310 V HA 0.721 4.843 4.120 0.003 0.000 0.279 310 V C 0.807 176.873 176.094 -0.047 0.000 1.045 310 V CA 0.164 62.453 62.300 -0.019 0.000 0.938 310 V CB 1.275 33.089 31.823 -0.015 0.000 0.986 310 V HN 0.767 nan 8.190 nan 0.000 0.467 311 K N 3.838 124.210 120.400 -0.046 0.000 2.276 311 K HA 0.693 5.015 4.320 0.003 0.000 0.285 311 K C -0.814 175.715 176.600 -0.118 0.000 1.062 311 K CA -0.261 55.990 56.287 -0.059 0.000 0.918 311 K CB 1.444 33.927 32.500 -0.029 0.000 1.055 311 K HN 0.525 nan 8.250 nan 0.000 0.477 312 V N 4.584 124.410 119.914 -0.147 0.000 2.789 312 V HA 0.549 4.671 4.120 0.003 0.000 0.311 312 V C -2.382 173.634 176.094 -0.131 0.000 1.073 312 V CA -2.070 60.079 62.300 -0.251 0.000 0.921 312 V CB 2.288 33.900 31.823 -0.352 0.000 1.009 312 V HN 0.908 nan 8.190 nan 0.000 0.426 313 P HA 0.129 nan 4.420 nan 0.000 0.264 313 P C 0.532 177.813 177.300 -0.033 0.000 1.183 313 P CA 0.221 63.303 63.100 -0.031 0.000 0.763 313 P CB 0.719 32.425 31.700 0.010 0.000 0.807 314 A N 3.087 125.894 122.820 -0.022 0.000 2.194 314 A HA -0.186 4.136 4.320 0.003 0.000 0.220 314 A C 1.244 178.821 177.584 -0.013 0.000 1.162 314 A CA 1.883 53.908 52.037 -0.019 0.000 0.674 314 A CB -0.781 18.210 19.000 -0.014 0.000 0.789 314 A HN 0.669 nan 8.150 nan 0.000 0.470 315 D N -1.327 119.070 120.400 -0.005 0.000 2.501 315 D HA 0.051 4.693 4.640 0.003 0.000 0.224 315 D C 0.528 176.837 176.300 0.014 0.000 1.202 315 D CA 0.437 54.440 54.000 0.005 0.000 0.829 315 D CB -1.095 39.711 40.800 0.009 0.000 1.023 315 D HN 0.214 nan 8.370 nan 0.000 0.499 316 T N -1.064 113.494 114.554 0.007 0.000 2.913 316 T HA 0.259 4.611 4.350 0.003 0.000 0.297 316 T C 0.798 175.510 174.700 0.019 0.000 1.029 316 T CA -0.234 61.880 62.100 0.023 0.000 1.104 316 T CB 1.838 70.718 68.868 0.020 0.000 0.964 316 T HN -0.007 nan 8.240 nan 0.000 0.532 317 K N 1.891 122.313 120.400 0.036 0.000 2.313 317 K HA 0.338 4.660 4.320 0.003 0.000 0.197 317 K C -0.229 176.384 176.600 0.022 0.000 1.061 317 K CA 0.109 56.415 56.287 0.032 0.000 0.980 317 K CB 0.770 33.300 32.500 0.050 0.000 0.888 317 K HN 0.466 nan 8.250 nan 0.000 0.502 318 V N 2.184 122.107 119.914 0.016 0.000 2.888 318 V HA 0.325 4.447 4.120 0.003 0.000 0.309 318 V C -1.017 175.064 176.094 -0.020 0.000 1.114 318 V CA -0.966 61.327 62.300 -0.012 0.000 0.940 318 V CB 2.228 34.023 31.823 -0.047 0.000 1.021 318 V HN 0.066 nan 8.190 nan 0.000 0.426 319 L N 4.722 125.942 121.223 -0.005 0.000 2.295 319 L HA 0.595 4.938 4.340 0.003 0.000 0.285 319 L C -0.849 175.969 176.870 -0.086 0.000 1.035 319 L CA -0.602 54.249 54.840 0.018 0.000 0.806 319 L CB 1.390 43.512 42.059 0.105 0.000 1.214 319 L HN 0.388 nan 8.230 nan 0.000 0.426 320 I N 2.578 123.009 120.570 -0.231 0.000 2.339 320 I HA 0.346 4.519 4.170 0.003 0.000 0.290 320 I C 0.656 176.462 176.117 -0.518 0.000 0.994 320 I CA -0.240 60.811 61.300 -0.415 0.000 1.191 320 I CB 1.318 38.937 38.000 -0.634 0.000 1.343 320 I HN 0.612 nan 8.210 nan 0.000 0.458 321 G N 6.007 114.230 108.800 -0.961 0.000 2.377 321 G HA2 0.405 4.368 3.960 0.003 0.000 0.316 321 G HA3 0.405 4.368 3.960 0.003 0.000 0.316 321 G C -0.096 174.221 174.900 -0.971 0.000 1.115 321 G CA -0.448 43.729 45.100 -1.539 0.000 0.952 321 G HN 0.621 nan 8.290 nan 0.000 0.441 322 E N 1.378 121.241 120.200 -0.562 0.000 2.392 322 E HA 0.292 4.644 4.350 0.003 0.000 0.264 322 E C 0.932 177.266 176.600 -0.443 0.000 1.024 322 E CA -0.120 56.048 56.400 -0.386 0.000 0.903 322 E CB 1.238 30.852 29.700 -0.144 0.000 0.963 322 E HN 0.455 nan 8.360 nan 0.000 0.432 323 G N 1.715 110.162 108.800 -0.588 0.000 2.503 323 G HA2 0.188 4.151 3.960 0.003 0.000 0.257 323 G HA3 0.188 4.151 3.960 0.003 0.000 0.257 323 G C 0.773 175.630 174.900 -0.071 0.000 1.214 323 G CA -0.521 44.346 45.100 -0.388 0.000 0.839 323 G HN 0.489 nan 8.290 nan 0.000 0.559 324 L N 1.341 122.589 121.223 0.042 0.000 2.141 324 L HA 0.165 4.507 4.340 0.003 0.000 0.209 324 L C 1.809 178.718 176.870 0.065 0.000 1.094 324 L CA 1.341 56.209 54.840 0.047 0.000 0.763 324 L CB -0.453 41.646 42.059 0.067 0.000 0.908 324 L HN 0.687 nan 8.230 nan 0.000 0.437 325 G N -1.328 107.555 108.800 0.139 0.000 3.100 325 G HA2 0.285 4.247 3.960 0.003 0.000 0.174 325 G HA3 0.285 4.247 3.960 0.003 0.000 0.174 325 G C -1.024 174.025 174.900 0.249 0.000 1.136 325 G CA -0.625 44.556 45.100 0.135 0.000 0.881 325 G HN -0.165 nan 8.290 nan 0.000 0.616 326 K N 0.047 120.543 120.400 0.160 0.000 2.219 326 K HA 0.427 4.749 4.320 0.003 0.000 0.258 326 K C 0.069 176.680 176.600 0.017 0.000 1.008 326 K CA -0.435 55.923 56.287 0.118 0.000 0.928 326 K CB 1.550 34.069 32.500 0.031 0.000 0.983 326 K HN 0.138 nan 8.250 nan 0.000 0.484 327 V N 2.424 122.137 119.914 -0.336 0.000 2.678 327 V HA -0.121 4.001 4.120 0.003 0.000 0.304 327 V C 0.397 176.337 176.094 -0.257 0.000 1.086 327 V CA 0.742 62.633 62.300 -0.681 0.000 1.246 327 V CB -0.222 31.222 31.823 -0.631 0.000 0.861 327 V HN 0.953 nan 8.190 nan 0.000 0.491 328 S N 2.449 118.050 115.700 -0.165 0.000 2.579 328 S HA 0.649 5.121 4.470 0.003 0.000 0.272 328 S C 0.521 175.103 174.600 -0.029 0.000 1.141 328 S CA -0.145 58.021 58.200 -0.057 0.000 0.843 328 S CB 1.309 64.521 63.200 0.019 0.000 1.122 328 S HN 0.998 nan 8.310 nan 0.000 0.468 329 Y N -0.967 119.320 120.300 -0.022 0.000 2.315 329 Y HA 0.039 4.591 4.550 0.003 0.000 0.288 329 Y C 2.378 178.395 175.900 0.195 0.000 1.154 329 Y CA 2.072 60.190 58.100 0.030 0.000 1.229 329 Y CB -1.890 36.589 38.460 0.031 0.000 0.980 329 Y HN 1.072 nan 8.280 nan 0.000 0.540 330 D N -0.474 120.005 120.400 0.132 0.000 2.378 330 D HA 0.069 4.711 4.640 0.003 0.000 0.227 330 D C 0.356 176.756 176.300 0.167 0.000 1.012 330 D CA 0.732 54.812 54.000 0.133 0.000 0.905 330 D CB -0.147 40.709 40.800 0.093 0.000 0.895 330 D HN 0.581 nan 8.370 nan 0.000 0.532 331 D N -1.102 119.438 120.400 0.234 0.000 2.440 331 D HA 0.541 5.183 4.640 0.003 0.000 0.239 331 D C 1.148 177.667 176.300 0.366 0.000 1.084 331 D CA -0.106 54.073 54.000 0.298 0.000 0.843 331 D CB 1.481 42.525 40.800 0.408 0.000 1.097 331 D HN 0.058 nan 8.370 nan 0.000 0.531 332 A N 3.585 126.526 122.820 0.203 0.000 2.125 332 A HA -0.132 4.190 4.320 0.003 0.000 0.219 332 A C 1.489 179.088 177.584 0.025 0.000 1.156 332 A CA 0.813 52.879 52.037 0.048 0.000 0.671 332 A CB -0.484 18.405 19.000 -0.185 0.000 0.794 332 A HN 0.579 nan 8.150 nan 0.000 0.459 333 F N -0.613 119.474 119.950 0.228 0.000 2.661 333 F HA 0.137 4.666 4.527 0.003 0.000 0.298 333 F C 2.352 178.370 175.800 0.364 0.000 1.137 333 F CA 0.681 58.816 58.000 0.225 0.000 1.454 333 F CB 0.034 39.098 39.000 0.107 0.000 1.103 333 F HN 0.257 nan 8.300 nan 0.000 0.577 334 A N -1.958 121.179 122.820 0.529 0.000 2.238 334 A HA 0.070 4.392 4.320 0.003 0.000 0.210 334 A C 0.813 178.435 177.584 0.064 0.000 1.179 334 A CA 0.051 52.235 52.037 0.244 0.000 0.827 334 A CB -0.577 18.404 19.000 -0.032 0.000 0.856 334 A HN 0.211 nan 8.150 nan 0.000 0.488 335 H N -0.092 119.031 119.070 0.088 0.000 2.508 335 H HA 0.245 4.803 4.556 0.003 0.000 0.358 335 H C -0.104 175.243 175.328 0.033 0.000 1.212 335 H CA -0.347 55.721 56.048 0.033 0.000 1.356 335 H CB 0.841 30.604 29.762 0.002 0.000 1.525 335 H HN 0.396 nan 8.280 nan 0.000 0.578 336 E N 1.160 121.446 120.200 0.143 0.000 2.417 336 E HA -0.021 4.331 4.350 0.003 0.000 0.261 336 E C -0.221 176.416 176.600 0.061 0.000 1.000 336 E CA 0.289 56.738 56.400 0.082 0.000 0.919 336 E CB 0.467 30.199 29.700 0.054 0.000 0.955 336 E HN 0.513 nan 8.360 nan 0.000 0.455 337 K N 3.731 124.153 120.400 0.035 0.000 2.450 337 K HA 0.251 4.573 4.320 0.003 0.000 0.206 337 K C -0.057 176.537 176.600 -0.009 0.000 1.148 337 K CA -0.030 56.255 56.287 -0.003 0.000 1.014 337 K CB 0.139 32.626 32.500 -0.021 0.000 0.966 337 K HN 0.573 nan 8.250 nan 0.000 0.566 338 L N 2.651 123.876 121.223 0.004 0.000 3.833 338 L HA -0.304 4.038 4.340 0.003 0.000 0.447 338 L C -0.648 176.220 176.870 -0.003 0.000 1.213 338 L CA 0.466 55.306 54.840 -0.000 0.000 0.801 338 L CB -2.224 39.828 42.059 -0.012 0.000 1.676 338 L HN 0.344 nan 8.230 nan 0.000 0.883 339 S N -3.192 112.512 115.700 0.006 0.000 2.615 339 S HA 0.618 5.090 4.470 0.003 0.000 0.268 339 S C -3.015 171.596 174.600 0.019 0.000 1.146 339 S CA -1.347 56.855 58.200 0.004 0.000 0.818 339 S CB 2.215 65.408 63.200 -0.011 0.000 1.111 339 S HN -0.123 nan 8.310 nan 0.000 0.465 340 P HA 0.269 nan 4.420 nan 0.000 0.230 340 P C -0.522 176.796 177.300 0.029 0.000 1.791 340 P CA 0.169 63.284 63.100 0.025 0.000 1.020 340 P CB -0.628 31.083 31.700 0.019 0.000 1.977 341 T N -0.836 113.746 114.554 0.048 0.000 2.909 341 T HA 0.738 5.090 4.350 0.003 0.000 0.299 341 T C -0.861 173.907 174.700 0.113 0.000 1.073 341 T CA -0.878 61.281 62.100 0.098 0.000 0.999 341 T CB 1.460 70.400 68.868 0.120 0.000 1.098 341 T HN -0.072 nan 8.240 nan 0.000 0.477 342 L N 1.324 122.627 121.223 0.133 0.000 2.455 342 L HA 0.682 5.024 4.340 0.003 0.000 0.264 342 L C 0.799 177.749 176.870 0.133 0.000 0.968 342 L CA -1.078 53.826 54.840 0.107 0.000 0.827 342 L CB 2.316 44.347 42.059 -0.046 0.000 1.317 342 L HN 1.060 nan 8.230 nan 0.000 0.407 346 R N 2.207 122.924 120.500 0.362 0.000 2.298 346 R HA 0.788 5.130 4.340 0.003 0.000 0.310 346 R C -0.779 175.607 176.300 0.144 0.000 1.068 346 R CA -0.139 56.060 56.100 0.165 0.000 0.957 346 R CB 0.847 31.005 30.300 -0.236 0.000 1.003 346 R HN 0.767 nan 8.270 nan 0.000 0.454 347 A N 3.625 126.534 122.820 0.148 0.000 2.337 347 A HA 0.255 4.577 4.320 0.003 0.000 0.329 347 A C 0.009 177.634 177.584 0.069 0.000 1.146 347 A CA -0.846 51.251 52.037 0.099 0.000 0.800 347 A CB 1.162 20.226 19.000 0.107 0.000 1.220 347 A HN 0.855 nan 8.150 nan 0.000 0.472 348 D N 0.714 121.141 120.400 0.046 0.000 2.097 348 D HA -0.068 4.574 4.640 0.003 0.000 0.195 348 D C 0.615 176.946 176.300 0.052 0.000 0.989 348 D CA 2.077 56.098 54.000 0.035 0.000 0.827 348 D CB 0.084 40.898 40.800 0.024 0.000 0.966 348 D HN 0.825 nan 8.370 nan 0.000 0.456 349 N N -2.225 116.514 118.700 0.065 0.000 3.277 349 N HA 0.006 4.748 4.740 0.003 0.000 0.278 349 N C 0.412 175.999 175.510 0.129 0.000 1.544 349 N CA -0.684 52.425 53.050 0.097 0.000 0.869 349 N CB 0.851 39.387 38.487 0.082 0.000 1.584 349 N HN -0.120 nan 8.380 nan 0.000 0.564 350 F N 1.219 121.177 119.950 0.014 0.000 2.043 350 F HA -0.089 4.440 4.527 0.004 0.000 0.297 350 F C 2.164 177.998 175.800 0.055 0.000 1.121 350 F CA 1.883 59.897 58.000 0.023 0.000 1.199 350 F CB -0.375 38.613 39.000 -0.019 0.000 0.968 350 F HN 0.592 nan 8.300 nan 0.000 0.478 351 E N -0.385 119.696 120.200 -0.198 0.000 2.118 351 E HA -0.287 4.065 4.350 0.003 0.000 0.195 351 E C 1.863 178.400 176.600 -0.104 0.000 0.992 351 E CA 1.547 57.804 56.400 -0.237 0.000 0.804 351 E CB -0.470 29.170 29.700 -0.101 0.000 0.741 351 E HN 0.521 nan 8.360 nan 0.000 0.458 352 D N 0.363 120.737 120.400 -0.044 0.000 2.178 352 D HA -0.113 4.529 4.640 0.003 0.000 0.201 352 D C 1.854 178.144 176.300 -0.017 0.000 0.980 352 D CA 1.320 55.313 54.000 -0.013 0.000 0.842 352 D CB 0.021 40.830 40.800 0.014 0.000 0.948 352 D HN 0.148 nan 8.370 nan 0.000 0.472 353 A N -0.275 122.528 122.820 -0.028 0.000 1.898 353 A HA -0.063 4.259 4.320 0.003 0.000 0.216 353 A C 2.470 180.049 177.584 -0.008 0.000 1.181 353 A CA 1.362 53.404 52.037 0.008 0.000 0.620 353 A CB -0.702 18.330 19.000 0.054 0.000 0.819 353 A HN 0.196 nan 8.150 nan 0.000 0.442 354 V N 0.038 119.896 119.914 -0.094 0.000 2.295 354 V HA -0.264 3.858 4.120 0.003 0.000 0.246 354 V C 3.065 179.141 176.094 -0.030 0.000 1.049 354 V CA 1.931 64.218 62.300 -0.022 0.000 1.024 354 V CB -1.322 30.473 31.823 -0.047 0.000 0.648 354 V HN 0.602 nan 8.190 nan 0.000 0.447 355 A N -0.850 121.949 122.820 -0.035 0.000 1.940 355 A HA -0.320 4.002 4.320 0.003 0.000 0.219 355 A C 2.187 179.740 177.584 -0.051 0.000 1.176 355 A CA 2.165 54.178 52.037 -0.040 0.000 0.631 355 A CB -0.494 18.492 19.000 -0.023 0.000 0.814 355 A HN 0.646 nan 8.150 nan 0.000 0.446 356 Q N -1.009 118.765 119.800 -0.043 0.000 2.172 356 Q HA 0.011 4.353 4.340 0.003 0.000 0.200 356 Q C 2.411 178.362 176.000 -0.081 0.000 0.964 356 Q CA 1.042 56.800 55.803 -0.074 0.000 0.855 356 Q CB -0.316 28.382 28.738 -0.067 0.000 0.918 356 Q HN 0.697 nan 8.270 nan 0.000 0.444 357 A N 0.327 123.132 122.820 -0.025 0.000 1.902 357 A HA -0.138 4.184 4.320 0.003 0.000 0.217 357 A C 2.301 179.852 177.584 -0.054 0.000 1.181 357 A CA 1.218 53.255 52.037 0.001 0.000 0.623 357 A CB -0.694 18.370 19.000 0.107 0.000 0.818 357 A HN 0.204 nan 8.150 nan 0.000 0.443 358 V N 0.558 120.423 119.914 -0.080 0.000 2.282 358 V HA -0.201 3.921 4.120 0.003 0.000 0.249 358 V C 1.795 177.832 176.094 -0.094 0.000 1.057 358 V CA 1.926 64.165 62.300 -0.102 0.000 1.032 358 V CB -1.500 30.258 31.823 -0.108 0.000 0.645 358 V HN 0.588 nan 8.190 nan 0.000 0.447 362 E N 0.592 120.746 120.200 -0.076 0.000 2.150 362 E HA -0.112 4.240 4.350 0.003 0.000 0.193 362 E C 1.734 178.289 176.600 -0.074 0.000 0.985 362 E CA 1.872 58.230 56.400 -0.070 0.000 0.814 362 E CB -0.436 29.222 29.700 -0.072 0.000 0.752 362 E HN 0.702 nan 8.360 nan 0.000 0.466 363 I N 0.656 121.162 120.570 -0.106 0.000 2.226 363 I HA -0.077 4.095 4.170 0.003 0.000 0.245 363 I C 2.829 178.888 176.117 -0.097 0.000 1.100 363 I CA 1.199 62.411 61.300 -0.146 0.000 1.374 363 I CB -0.178 37.651 38.000 -0.285 0.000 1.057 363 I HN 0.366 nan 8.210 nan 0.000 0.413 364 G N -0.228 108.529 108.800 -0.071 0.000 2.679 364 G HA2 0.234 4.196 3.960 0.003 0.000 0.212 364 G HA3 0.234 4.196 3.960 0.003 0.000 0.212 364 G C 1.190 176.085 174.900 -0.009 0.000 1.137 364 G CA 0.666 45.752 45.100 -0.024 0.000 0.787 364 G HN 0.615 nan 8.290 nan 0.000 0.534 365 G N -0.219 108.568 108.800 -0.022 0.000 2.652 365 G HA2 0.057 4.019 3.960 0.003 0.000 0.278 365 G HA3 0.057 4.019 3.960 0.003 0.000 0.278 365 G C 0.824 175.710 174.900 -0.022 0.000 1.263 365 G CA 0.887 45.975 45.100 -0.020 0.000 0.966 365 G HN 1.388 nan 8.290 nan 0.000 0.544 366 I N 2.266 122.828 120.570 -0.013 0.000 2.752 366 I HA 0.541 4.713 4.170 0.003 0.000 0.289 366 I C 1.427 177.553 176.117 0.015 0.000 1.197 366 I CA 1.027 62.322 61.300 -0.009 0.000 1.432 366 I CB -0.142 37.859 38.000 0.002 0.000 1.359 366 I HN 2.006 nan 8.210 nan 0.000 0.571 367 G N 3.016 111.816 108.800 -0.000 0.000 2.327 367 G HA2 0.450 4.412 3.960 0.003 0.000 0.302 367 G HA3 0.450 4.412 3.960 0.003 0.000 0.302 367 G C 0.217 175.143 174.900 0.043 0.000 1.113 367 G CA 0.304 45.410 45.100 0.011 0.000 0.921 367 G HN 1.148 nan 8.290 nan 0.000 0.425 368 H N 1.506 120.564 119.070 -0.020 0.000 2.317 368 H HA 0.335 4.893 4.556 0.003 0.000 0.291 368 H C 1.058 176.385 175.328 -0.003 0.000 0.999 368 H CA 1.108 57.151 56.048 -0.008 0.000 1.336 368 H CB 1.338 31.102 29.762 0.003 0.000 1.485 368 H HN 0.621 nan 8.280 nan 0.000 0.597 369 T N -0.199 114.513 114.554 0.264 0.000 2.900 369 T HA 0.569 4.921 4.350 0.003 0.000 0.303 369 T C -1.328 173.444 174.700 0.119 0.000 1.142 369 T CA -0.189 62.015 62.100 0.173 0.000 1.007 369 T CB 1.651 70.660 68.868 0.235 0.000 1.156 369 T HN 0.482 nan 8.240 nan 0.000 0.490 370 S N 1.231 117.004 115.700 0.122 0.000 2.588 370 S HA 0.906 5.378 4.470 0.003 0.000 0.275 370 S C -0.194 174.571 174.600 0.275 0.000 1.130 370 S CA -0.616 57.698 58.200 0.190 0.000 0.855 370 S CB 1.556 64.847 63.200 0.152 0.000 1.116 370 S HN 1.374 nan 8.310 nan 0.000 0.472 371 G N 0.338 109.311 108.800 0.287 0.000 2.563 371 G HA2 0.711 4.673 3.960 0.003 0.000 0.302 371 G HA3 0.711 4.673 3.960 0.003 0.000 0.302 371 G C -1.856 172.965 174.900 -0.133 0.000 1.301 371 G CA -0.846 44.309 45.100 0.091 0.000 0.965 371 G HN 0.870 nan 8.290 nan 0.000 0.480 372 L N 0.901 121.867 121.223 -0.428 0.000 2.464 372 L HA 0.551 4.893 4.340 0.003 0.000 0.266 372 L C -1.615 174.950 176.870 -0.507 0.000 0.965 372 L CA -0.964 53.532 54.840 -0.574 0.000 0.833 372 L CB 2.155 43.593 42.059 -1.036 0.000 1.296 372 L HN 0.621 nan 8.230 nan 0.000 0.405 373 Y N 2.831 123.039 120.300 -0.154 0.000 2.334 373 Y HA 0.571 5.123 4.550 0.003 0.000 0.336 373 Y C 0.425 176.270 175.900 -0.091 0.000 0.960 373 Y CA -0.322 57.717 58.100 -0.101 0.000 1.164 373 Y CB 1.977 40.392 38.460 -0.074 0.000 1.155 373 Y HN 0.559 nan 8.280 nan 0.000 0.478 374 T N -0.872 113.674 114.554 -0.013 0.000 2.787 374 T HA 0.267 4.619 4.350 0.003 0.000 0.297 374 T C -0.997 173.672 174.700 -0.051 0.000 1.221 374 T CA -1.372 60.696 62.100 -0.054 0.000 1.006 374 T CB 1.390 70.180 68.868 -0.130 0.000 1.328 374 T HN 0.528 nan 8.240 nan 0.000 0.509 375 N N 0.557 119.219 118.700 -0.065 0.000 2.399 375 N HA 0.092 4.834 4.740 0.003 0.000 0.259 375 N C 1.237 176.708 175.510 -0.065 0.000 1.160 375 N CA -0.263 52.754 53.050 -0.054 0.000 0.946 375 N CB 0.507 38.962 38.487 -0.053 0.000 1.156 375 N HN 0.541 nan 8.380 nan 0.000 0.489 376 Q N 1.787 121.556 119.800 -0.053 0.000 2.124 376 Q HA -0.159 4.183 4.340 0.003 0.000 0.202 376 Q C 0.470 176.445 176.000 -0.042 0.000 0.977 376 Q CA 1.291 57.062 55.803 -0.052 0.000 0.850 376 Q CB 0.230 28.942 28.738 -0.044 0.000 0.901 376 Q HN 0.721 nan 8.270 nan 0.000 0.429 377 D N -0.622 119.757 120.400 -0.036 0.000 2.149 377 D HA -0.093 4.549 4.640 0.003 0.000 0.201 377 D C 1.796 178.074 176.300 -0.035 0.000 0.972 377 D CA 0.906 54.888 54.000 -0.030 0.000 0.835 377 D CB 0.095 40.880 40.800 -0.024 0.000 0.966 377 D HN 0.088 nan 8.370 nan 0.000 0.476 378 V N 0.806 120.692 119.914 -0.046 0.000 2.795 378 V HA 0.031 4.153 4.120 0.003 0.000 0.243 378 V C 0.954 177.006 176.094 -0.070 0.000 1.069 378 V CA 0.662 62.931 62.300 -0.052 0.000 1.089 378 V CB -0.125 31.665 31.823 -0.054 0.000 0.756 378 V HN 0.085 nan 8.190 nan 0.000 0.471 379 N N 0.767 119.413 118.700 -0.090 0.000 2.451 379 N HA 0.312 5.054 4.740 0.003 0.000 0.264 379 N C 1.399 176.851 175.510 -0.097 0.000 1.167 379 N CA 0.645 53.617 53.050 -0.130 0.000 0.898 379 N CB 0.907 39.270 38.487 -0.206 0.000 1.176 379 N HN 0.400 nan 8.380 nan 0.000 0.507 380 A N 0.421 123.208 122.820 -0.054 0.000 1.986 380 A HA -0.207 4.115 4.320 0.003 0.000 0.220 380 A C 1.642 179.226 177.584 0.000 0.000 1.171 380 A CA 1.574 53.599 52.037 -0.021 0.000 0.640 380 A CB -0.179 18.815 19.000 -0.011 0.000 0.811 380 A HN 0.195 nan 8.150 nan 0.000 0.451 381 D N -0.564 119.825 120.400 -0.019 0.000 2.104 381 D HA -0.163 4.479 4.640 0.003 0.000 0.194 381 D C 2.191 178.520 176.300 0.047 0.000 0.994 381 D CA 1.560 55.564 54.000 0.007 0.000 0.830 381 D CB -0.235 40.547 40.800 -0.031 0.000 0.959 381 D HN 0.467 nan 8.370 nan 0.000 0.452 382 R N -0.045 120.416 120.500 -0.066 0.000 2.090 382 R HA 0.054 4.396 4.340 0.003 0.000 0.228 382 R C 2.413 178.857 176.300 0.239 0.000 1.110 382 R CA 0.551 56.606 56.100 -0.074 0.000 0.973 382 R CB -0.242 29.614 30.300 -0.740 0.000 0.869 382 R HN 0.271 nan 8.270 nan 0.000 0.440 383 I N 0.686 121.326 120.570 0.118 0.000 2.179 383 I HA -0.296 3.876 4.170 0.003 0.000 0.242 383 I C 3.174 179.436 176.117 0.242 0.000 1.088 383 I CA 1.808 63.208 61.300 0.167 0.000 1.357 383 I CB -0.469 37.568 38.000 0.062 0.000 1.051 383 I HN 0.221 nan 8.210 nan 0.000 0.409 384 R N 0.108 120.719 120.500 0.185 0.000 2.115 384 R HA -0.223 4.119 4.340 0.003 0.000 0.230 384 R C 2.042 178.467 176.300 0.208 0.000 1.111 384 R CA 1.667 57.863 56.100 0.160 0.000 0.976 384 R CB -1.998 28.369 30.300 0.113 0.000 0.870 384 R HN 0.586 nan 8.270 nan 0.000 0.445 385 Y N -0.697 119.711 120.300 0.180 0.000 2.293 385 Y HA -0.023 4.529 4.550 0.003 0.000 0.291 385 Y C 2.008 178.035 175.900 0.212 0.000 1.137 385 Y CA 1.651 59.870 58.100 0.199 0.000 1.202 385 Y CB -0.211 38.427 38.460 0.296 0.000 0.990 385 Y HN 0.274 nan 8.280 nan 0.000 0.537 386 F N 0.316 120.433 119.950 0.278 0.000 2.163 386 F HA 0.060 4.589 4.527 0.003 0.000 0.297 386 F C 2.409 178.217 175.800 0.013 0.000 1.094 386 F CA 1.556 59.641 58.000 0.141 0.000 1.290 386 F CB -0.915 38.222 39.000 0.228 0.000 1.017 386 F HN 0.049 nan 8.300 nan 0.000 0.483 387 G N 0.036 108.913 108.800 0.127 0.000 2.529 387 G HA2 -0.340 3.622 3.960 0.003 0.000 0.219 387 G HA3 -0.340 3.622 3.960 0.003 0.000 0.219 387 G C 1.307 176.135 174.900 -0.120 0.000 1.177 387 G CA 1.416 46.516 45.100 0.001 0.000 0.773 387 G HN 0.335 nan 8.290 nan 0.000 0.573 388 D N 0.765 121.089 120.400 -0.127 0.000 2.224 388 D HA 0.197 4.839 4.640 0.003 0.000 0.205 388 D C 1.898 178.046 176.300 -0.255 0.000 0.965 388 D CA 1.409 55.307 54.000 -0.169 0.000 0.852 388 D CB -0.043 40.668 40.800 -0.149 0.000 0.947 388 D HN 0.536 nan 8.370 nan 0.000 0.494 392 T N -2.782 111.709 114.554 -0.106 0.000 2.893 392 T HA 0.743 5.095 4.350 0.003 0.000 0.293 392 T C 1.289 175.946 174.700 -0.072 0.000 1.027 392 T CA 0.226 62.284 62.100 -0.070 0.000 0.988 392 T CB 1.932 70.775 68.868 -0.042 0.000 1.043 392 T HN 0.909 nan 8.240 nan 0.000 0.461 393 A N 2.384 125.153 122.820 -0.086 0.000 1.898 393 A HA 0.164 4.486 4.320 0.003 0.000 0.216 393 A C 1.209 178.752 177.584 -0.069 0.000 1.181 393 A CA 0.663 52.641 52.037 -0.098 0.000 0.620 393 A CB -0.321 18.581 19.000 -0.164 0.000 0.819 393 A HN 0.811 nan 8.150 nan 0.000 0.442 394 R N -0.675 119.794 120.500 -0.052 0.000 2.387 394 R HA 0.658 5.000 4.340 0.003 0.000 0.314 394 R C -1.460 174.858 176.300 0.030 0.000 0.958 394 R CA -0.202 55.896 56.100 -0.003 0.000 0.846 394 R CB 1.521 31.833 30.300 0.020 0.000 1.147 394 R HN 0.276 nan 8.270 nan 0.000 0.447 395 I N 4.697 125.291 120.570 0.039 0.000 2.418 395 I HA 0.305 4.477 4.170 0.003 0.000 0.287 395 I C -0.688 175.468 176.117 0.065 0.000 1.008 395 I CA -0.615 60.741 61.300 0.093 0.000 1.104 395 I CB 1.482 39.547 38.000 0.107 0.000 1.264 395 I HN 0.339 nan 8.210 nan 0.000 0.438 396 L N 6.872 128.126 121.223 0.051 0.000 2.305 396 L HA 0.540 4.882 4.340 0.003 0.000 0.284 396 L C -0.639 176.131 176.870 -0.166 0.000 1.013 396 L CA -0.653 54.145 54.840 -0.069 0.000 0.819 396 L CB 1.453 43.454 42.059 -0.096 0.000 1.227 396 L HN 0.394 nan 8.230 nan 0.000 0.417 397 I N 4.092 124.541 120.570 -0.201 0.000 2.355 397 I HA 0.276 4.448 4.170 0.003 0.000 0.288 397 I C 0.167 176.067 176.117 -0.361 0.000 0.999 397 I CA -0.326 60.806 61.300 -0.281 0.000 1.163 397 I CB 1.119 39.027 38.000 -0.153 0.000 1.316 397 I HN 0.684 nan 8.210 nan 0.000 0.454 398 N N 4.518 122.837 118.700 -0.635 0.000 2.741 398 N HA -0.160 4.582 4.740 0.003 0.000 0.250 398 N C -0.694 174.619 175.510 -0.328 0.000 1.115 398 N CA 0.776 53.504 53.050 -0.537 0.000 0.724 398 N CB -0.604 37.778 38.487 -0.176 0.000 1.090 398 N HN 0.447 nan 8.380 nan 0.000 0.558 399 I N 0.125 120.434 120.570 -0.434 0.000 2.644 399 I HA 0.323 4.495 4.170 0.003 0.000 0.291 399 I C -2.036 174.000 176.117 -0.135 0.000 1.180 399 I CA -1.593 59.567 61.300 -0.233 0.000 1.040 399 I CB 2.376 40.160 38.000 -0.360 0.000 1.255 399 I HN -0.236 nan 8.210 nan 0.000 0.422 400 P HA 0.150 nan 4.420 nan 0.000 0.282 400 P C 0.738 178.039 177.300 0.002 0.000 1.286 400 P CA 0.153 63.291 63.100 0.063 0.000 0.777 400 P CB 0.478 32.228 31.700 0.085 0.000 1.184 401 T N -5.514 109.065 114.554 0.042 0.000 3.100 401 T HA -0.025 4.327 4.350 0.003 0.000 0.253 401 T C 1.348 176.084 174.700 0.060 0.000 1.118 401 T CA 1.222 63.349 62.100 0.045 0.000 1.058 401 T CB -1.207 67.684 68.868 0.038 0.000 0.953 401 T HN 0.549 nan 8.240 nan 0.000 0.515 402 T N -0.077 114.512 114.554 0.059 0.000 3.001 402 T HA 0.168 4.520 4.350 0.003 0.000 0.251 402 T C 0.799 175.522 174.700 0.038 0.000 1.040 402 T CA -0.213 61.886 62.100 -0.002 0.000 0.985 402 T CB -0.776 68.069 68.868 -0.038 0.000 1.011 402 T HN 0.835 nan 8.240 nan 0.000 0.509 434 V N 1.767 121.873 119.914 0.319 0.000 2.485 434 V HA 0.628 4.750 4.120 0.003 0.000 0.287 434 V C 0.994 177.432 176.094 0.573 0.000 1.022 434 V CA 0.881 63.421 62.300 0.400 0.000 1.067 434 V CB 0.399 32.427 31.823 0.342 0.000 0.967 434 V HN 0.410 nan 8.190 nan 0.000 0.479 435 G N 4.894 114.025 108.800 0.552 0.000 2.727 435 G HA2 0.555 4.517 3.960 0.003 0.000 0.289 435 G HA3 0.555 4.517 3.960 0.003 0.000 0.289 435 G C -2.519 172.252 174.900 -0.215 0.000 1.418 435 G CA -0.977 44.156 45.100 0.054 0.000 0.818 435 G HN 0.416 nan 8.290 nan 0.000 0.486 436 P HA -0.100 nan 4.420 nan 0.000 0.218 436 P C 2.050 179.174 177.300 -0.293 0.000 1.146 436 P CA 2.632 65.480 63.100 -0.420 0.000 0.820 436 P CB 0.178 31.547 31.700 -0.552 0.000 0.778 437 K N -0.725 119.474 120.400 -0.334 0.000 2.283 437 K HA -0.166 4.156 4.320 0.003 0.000 0.202 437 K C 1.793 178.219 176.600 -0.290 0.000 1.048 437 K CA 1.316 57.417 56.287 -0.311 0.000 0.948 437 K CB -1.721 30.578 32.500 -0.334 0.000 0.742 437 K HN 0.413 nan 8.250 nan 0.000 0.458 438 H N -0.370 118.664 119.070 -0.060 0.000 2.548 438 H HA 0.212 4.771 4.556 0.004 0.000 0.268 438 H C 1.232 176.526 175.328 -0.057 0.000 0.975 438 H CA 0.677 56.702 56.048 -0.037 0.000 1.195 438 H CB 0.339 30.095 29.762 -0.009 0.000 1.397 438 H HN 0.315 nan 8.280 nan 0.000 0.572 439 L N 0.487 121.704 121.223 -0.010 0.000 2.741 439 L HA 0.271 4.613 4.340 0.003 0.000 0.237 439 L C -0.277 176.551 176.870 -0.071 0.000 1.178 439 L CA -0.017 54.795 54.840 -0.046 0.000 0.973 439 L CB 0.468 42.476 42.059 -0.084 0.000 1.255 439 L HN -0.028 nan 8.230 nan 0.000 0.498 440 I N 0.047 120.576 120.570 -0.069 0.000 2.512 440 I HA 0.292 4.464 4.170 0.003 0.000 0.287 440 I C -0.584 175.500 176.117 -0.055 0.000 1.069 440 I CA -0.300 60.953 61.300 -0.078 0.000 1.056 440 I CB 1.703 39.639 38.000 -0.106 0.000 1.229 440 I HN -0.011 nan 8.210 nan 0.000 0.429 441 N N 6.621 125.292 118.700 -0.048 0.000 2.520 441 N HA 0.226 4.968 4.740 0.003 0.000 0.273 441 N C -0.663 174.824 175.510 -0.039 0.000 1.155 441 N CA -0.136 52.893 53.050 -0.036 0.000 0.967 441 N CB 0.946 39.415 38.487 -0.030 0.000 1.092 441 N HN 0.421 nan 8.380 nan 0.000 0.457 442 K N 2.043 122.424 120.400 -0.032 0.000 2.183 442 K HA 0.300 4.622 4.320 0.003 0.000 0.274 442 K C -0.173 176.413 176.600 -0.024 0.000 1.009 442 K CA -0.410 55.859 56.287 -0.031 0.000 0.888 442 K CB 1.410 33.893 32.500 -0.028 0.000 1.078 442 K HN 0.248 nan 8.250 nan 0.000 0.459 443 K N 1.838 122.224 120.400 -0.024 0.000 2.244 443 K HA 0.275 4.598 4.320 0.003 0.000 0.260 443 K C -0.752 175.838 176.600 -0.017 0.000 0.951 443 K CA -0.660 55.616 56.287 -0.020 0.000 0.826 443 K CB 2.025 34.513 32.500 -0.020 0.000 1.108 443 K HN 0.412 nan 8.250 nan 0.000 0.433 444 T N 2.090 116.636 114.554 -0.014 0.000 2.756 444 T HA 0.238 4.590 4.350 0.003 0.000 0.290 444 T C -0.240 174.454 174.700 -0.011 0.000 0.985 444 T CA -0.571 61.522 62.100 -0.012 0.000 0.955 444 T CB 0.974 69.836 68.868 -0.010 0.000 0.930 444 T HN 0.153 nan 8.240 nan 0.000 0.451 445 V N 3.146 123.053 119.914 -0.011 0.000 2.394 445 V HA 0.774 4.896 4.120 0.003 0.000 0.282 445 V C 0.152 176.241 176.094 -0.008 0.000 1.031 445 V CA -0.688 61.606 62.300 -0.010 0.000 0.881 445 V CB 1.195 33.012 31.823 -0.010 0.000 0.982 445 V HN 1.049 nan 8.190 nan 0.000 0.451 446 A N 5.293 128.109 122.820 -0.007 0.000 2.371 446 A HA 0.853 5.175 4.320 0.003 0.000 0.311 446 A C -0.660 176.920 177.584 -0.006 0.000 1.068 446 A CA -0.744 51.289 52.037 -0.006 0.000 0.744 446 A CB 1.614 20.610 19.000 -0.006 0.000 1.239 446 A HN 0.748 nan 8.150 nan 0.000 0.435 447 K N 0.732 121.128 120.400 -0.005 0.000 2.443 447 K HA 0.565 4.887 4.320 0.003 0.000 0.251 447 K C -0.393 176.204 176.600 -0.004 0.000 0.972 447 K CA -0.955 55.329 56.287 -0.005 0.000 0.833 447 K CB 1.813 34.310 32.500 -0.005 0.000 1.317 447 K HN 0.703 nan 8.250 nan 0.000 0.441 448 R N 1.212 121.710 120.500 -0.004 0.000 2.484 448 R HA 0.239 4.581 4.340 0.003 0.000 0.293 448 R C -1.015 175.283 176.300 -0.003 0.000 1.023 448 R CA 0.558 56.656 56.100 -0.003 0.000 1.037 448 R CB 0.545 30.843 30.300 -0.003 0.000 0.951 448 R HN 0.641 nan 8.270 nan 0.000 0.418 449 A N 0.000 122.818 122.820 -0.003 0.000 2.254 449 A HA 0.000 4.322 4.320 0.003 0.000 0.244 449 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 449 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 449 A HN 0.000 nan 8.150 nan 0.000 0.486