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 3q1n_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXITIENSKF KAGIAERGAE LQSLVNKADN YEYVWTGDKT FWNRHAPILF DATA SEQUENCE PSIGKSNQDQ YRLGAKTYPX SQHGFARDYD FDVSDKSDSA VTFTQHQNAE DATA SEQUENCE TLKKFPFEYT LAVTYXLTDG GLSVHYTVTN DDSKSXPFAL GFHPAFNVGL DATA SEQUENCE KADGSFDDYD LTVEPLNSPL QRFGIGPVPF RNGDVEDIPG AEGNRLPLTH DATA SEQUENCE DLLDGGLVIL ANSEIAKATL ASPHHDHSIT LDISDFPYLT IWSPEHKKAP DATA SEQUENCE FIAVEPFDGL PDQAGEPTDW YTKLGNTTLS AGANKQLALK VELH 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 0 G C 0.000 174.922 174.900 0.036 0.000 0.946 0 G CA 0.000 45.122 45.100 0.037 0.000 0.502 3 T N 3.960 118.516 114.554 0.003 0.000 2.888 3 T HA 0.943 5.288 4.350 -0.008 0.000 0.284 3 T C -0.284 174.416 174.700 -0.000 0.000 1.017 3 T CA -0.650 61.445 62.100 -0.008 0.000 1.022 3 T CB 2.257 71.118 68.868 -0.010 0.000 1.013 3 T HN 0.538 nan 8.240 nan 0.000 0.465 4 I N -0.584 119.989 120.570 0.004 0.000 2.892 4 I HA 0.915 5.080 4.170 -0.008 0.000 0.306 4 I C -0.917 175.222 176.117 0.037 0.000 1.078 4 I CA -1.292 60.020 61.300 0.019 0.000 1.032 4 I CB 2.449 40.466 38.000 0.028 0.000 1.229 4 I HN 1.035 nan 8.210 nan 0.000 0.435 5 E N 1.958 122.186 120.200 0.047 0.000 2.396 5 E HA 0.457 4.802 4.350 -0.008 0.000 0.280 5 E C -1.993 174.645 176.600 0.064 0.000 1.065 5 E CA -0.945 55.495 56.400 0.067 0.000 0.831 5 E CB 1.738 31.468 29.700 0.050 0.000 1.272 5 E HN 0.820 nan 8.360 nan 0.000 0.443 6 N N -0.035 118.711 118.700 0.077 0.000 3.379 6 N HA 0.221 4.956 4.740 -0.008 0.000 0.350 6 N C 0.663 176.175 175.510 0.003 0.000 1.553 6 N CA -0.070 53.007 53.050 0.044 0.000 0.712 6 N CB 0.304 38.830 38.487 0.065 0.000 1.880 6 N HN 0.510 nan 8.380 nan 0.000 0.648 7 S N -0.782 114.900 115.700 -0.029 0.000 2.402 7 S HA -0.058 4.407 4.470 -0.008 0.000 0.229 7 S C 1.134 175.657 174.600 -0.129 0.000 1.021 7 S CA 0.897 59.062 58.200 -0.059 0.000 0.974 7 S CB -0.374 62.794 63.200 -0.054 0.000 0.800 7 S HN 0.571 nan 8.310 nan 0.000 0.484 8 K N -0.577 119.668 120.400 -0.258 0.000 2.242 8 K HA 0.309 4.624 4.320 -0.008 0.000 0.200 8 K C -0.679 175.556 176.600 -0.609 0.000 1.050 8 K CA 0.352 56.284 56.287 -0.590 0.000 0.981 8 K CB 0.226 32.060 32.500 -1.110 0.000 0.795 8 K HN 0.350 nan 8.250 nan 0.000 0.477 9 F N 0.465 120.451 119.950 0.060 0.000 2.599 9 F HA 0.433 4.955 4.527 -0.008 0.000 0.311 9 F C -0.515 175.313 175.800 0.046 0.000 1.076 9 F CA -1.248 56.793 58.000 0.068 0.000 0.937 9 F CB 1.735 40.769 39.000 0.056 0.000 1.282 9 F HN -0.383 nan 8.300 nan 0.000 0.460 10 K N 1.273 121.823 120.400 0.251 0.000 2.422 10 K HA 0.918 5.233 4.320 -0.008 0.000 0.251 10 K C -1.695 174.960 176.600 0.092 0.000 0.933 10 K CA -0.641 55.724 56.287 0.131 0.000 0.798 10 K CB 2.125 34.673 32.500 0.080 0.000 1.238 10 K HN 0.817 nan 8.250 nan 0.000 0.428 11 A N 1.898 124.740 122.820 0.036 0.000 2.386 11 A HA 0.778 5.093 4.320 -0.008 0.000 0.311 11 A C -0.762 176.784 177.584 -0.063 0.000 1.068 11 A CA -0.685 51.336 52.037 -0.025 0.000 0.743 11 A CB 1.751 20.718 19.000 -0.056 0.000 1.258 11 A HN 0.733 nan 8.150 nan 0.000 0.429 12 G N 0.696 109.431 108.800 -0.108 0.000 2.470 12 G HA2 0.610 4.565 3.960 -0.008 0.000 0.320 12 G HA3 0.610 4.565 3.960 -0.008 0.000 0.320 12 G C -0.952 173.824 174.900 -0.207 0.000 1.245 12 G CA -0.406 44.617 45.100 -0.130 0.000 0.935 12 G HN 0.658 nan 8.290 nan 0.000 0.476 13 I N 1.655 122.109 120.570 -0.192 0.000 2.499 13 I HA 0.490 4.655 4.170 -0.008 0.000 0.288 13 I C 0.428 176.411 176.117 -0.224 0.000 1.048 13 I CA -1.006 60.109 61.300 -0.308 0.000 1.062 13 I CB 2.271 40.017 38.000 -0.424 0.000 1.238 13 I HN 0.562 nan 8.210 nan 0.000 0.426 14 A N 4.636 127.280 122.820 -0.294 0.000 2.363 14 A HA 0.314 4.629 4.320 -0.008 0.000 0.270 14 A C 0.938 178.379 177.584 -0.239 0.000 1.121 14 A CA -0.257 51.663 52.037 -0.196 0.000 0.800 14 A CB 0.336 19.231 19.000 -0.175 0.000 1.052 14 A HN 0.902 nan 8.150 nan 0.000 0.493 15 E N 0.676 120.867 120.200 -0.014 0.000 2.118 15 E HA -0.169 4.176 4.350 -0.008 0.000 0.195 15 E C 0.779 177.430 176.600 0.085 0.000 0.992 15 E CA 0.903 57.378 56.400 0.125 0.000 0.804 15 E CB -0.011 29.829 29.700 0.232 0.000 0.741 15 E HN 0.599 nan 8.360 nan 0.000 0.458 16 R N 0.425 120.951 120.500 0.044 0.000 2.399 16 R HA 0.049 4.385 4.340 -0.008 0.000 0.324 16 R C 0.558 176.875 176.300 0.027 0.000 1.030 16 R CA 0.877 57.023 56.100 0.077 0.000 0.984 16 R CB -0.260 30.059 30.300 0.032 0.000 0.961 16 R HN 0.198 nan 8.270 nan 0.000 0.433 17 G N 3.117 112.033 108.800 0.193 0.000 2.166 17 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.260 17 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.260 17 G C 0.628 175.291 174.900 -0.395 0.000 0.986 17 G CA 0.458 45.647 45.100 0.147 0.000 0.683 17 G HN 1.743 nan 8.290 nan 0.000 0.527 18 A N -1.000 121.358 122.820 -0.770 0.000 2.596 18 A HA -0.169 4.146 4.320 -0.008 0.000 0.300 18 A C 0.541 177.708 177.584 -0.695 0.000 1.495 18 A CA 2.335 53.626 52.037 -1.243 0.000 0.769 18 A CB -1.424 16.548 19.000 -1.714 0.000 1.047 18 A HN 1.640 nan 8.150 nan 0.000 0.436 19 E N -0.246 119.677 120.200 -0.463 0.000 2.152 19 E HA 0.419 4.764 4.350 -0.008 0.000 0.285 19 E C 0.076 176.504 176.600 -0.287 0.000 1.043 19 E CA -0.889 55.366 56.400 -0.242 0.000 0.839 19 E CB 0.385 29.994 29.700 -0.152 0.000 1.069 19 E HN 0.659 nan 8.360 nan 0.000 0.399 20 L N 4.851 125.954 121.223 -0.200 0.000 2.513 20 L HA -0.062 4.273 4.340 -0.008 0.000 0.272 20 L C 0.499 177.253 176.870 -0.192 0.000 1.187 20 L CA 1.153 55.857 54.840 -0.226 0.000 0.895 20 L CB 0.527 42.561 42.059 -0.042 0.000 1.147 20 L HN 0.704 nan 8.230 nan 0.000 0.483 21 Q N 2.325 121.941 119.800 -0.306 0.000 2.280 21 Q HA 0.241 4.576 4.340 -0.008 0.000 0.244 21 Q C -0.370 175.416 176.000 -0.357 0.000 0.847 21 Q CA 0.407 55.890 55.803 -0.533 0.000 0.945 21 Q CB 0.714 28.976 28.738 -0.794 0.000 1.115 21 Q HN 0.817 nan 8.270 nan 0.000 0.513 22 S N 0.017 115.593 115.700 -0.207 0.000 2.533 22 S HA 0.665 5.130 4.470 -0.008 0.000 0.271 22 S C -1.516 173.058 174.600 -0.043 0.000 1.143 22 S CA -0.851 57.282 58.200 -0.113 0.000 0.891 22 S CB 2.126 65.251 63.200 -0.125 0.000 1.105 22 S HN 0.072 nan 8.310 nan 0.000 0.468 23 L N 2.317 123.561 121.223 0.033 0.000 2.596 23 L HA 0.715 5.050 4.340 -0.008 0.000 0.265 23 L C -1.807 175.209 176.870 0.242 0.000 0.962 23 L CA -0.201 54.703 54.840 0.106 0.000 0.891 23 L CB 1.724 43.840 42.059 0.095 0.000 1.248 23 L HN 0.768 nan 8.230 nan 0.000 0.410 24 V N 4.294 124.353 119.914 0.241 0.000 2.588 24 V HA 0.505 4.620 4.120 -0.008 0.000 0.304 24 V C -0.191 176.146 176.094 0.405 0.000 1.042 24 V CA -0.812 61.624 62.300 0.227 0.000 0.877 24 V CB 1.983 33.867 31.823 0.101 0.000 0.996 24 V HN 0.734 nan 8.190 nan 0.000 0.425 25 N N 3.875 122.816 118.700 0.401 0.000 2.401 25 N HA 0.175 4.910 4.740 -0.008 0.000 0.255 25 N C 0.965 176.595 175.510 0.201 0.000 1.110 25 N CA 0.055 53.364 53.050 0.432 0.000 0.949 25 N CB 1.070 39.773 38.487 0.359 0.000 1.110 25 N HN 0.604 nan 8.380 nan 0.000 0.490 26 K N 2.472 122.946 120.400 0.124 0.000 2.148 26 K HA -0.087 4.228 4.320 -0.008 0.000 0.204 26 K C 1.662 178.293 176.600 0.052 0.000 1.050 26 K CA 1.205 57.529 56.287 0.062 0.000 0.942 26 K CB 0.048 32.556 32.500 0.013 0.000 0.724 26 K HN 0.588 nan 8.250 nan 0.000 0.446 27 A N 2.439 125.289 122.820 0.049 0.000 1.978 27 A HA -0.191 4.124 4.320 -0.008 0.000 0.220 27 A C 1.330 178.963 177.584 0.081 0.000 1.170 27 A CA 2.204 54.273 52.037 0.054 0.000 0.636 27 A CB -0.216 18.819 19.000 0.059 0.000 0.810 27 A HN 0.509 nan 8.150 nan 0.000 0.448 28 D N -4.192 116.279 120.400 0.118 0.000 2.556 28 D HA 0.072 4.707 4.640 -0.008 0.000 0.237 28 D C 0.263 176.637 176.300 0.123 0.000 1.296 28 D CA 0.113 54.190 54.000 0.127 0.000 0.807 28 D CB -1.177 39.728 40.800 0.176 0.000 1.084 28 D HN 0.174 nan 8.370 nan 0.000 0.510 29 N N -0.009 118.751 118.700 0.099 0.000 2.693 29 N HA -0.281 4.454 4.740 -0.008 0.000 0.249 29 N C -1.139 174.405 175.510 0.058 0.000 1.119 29 N CA 0.366 53.458 53.050 0.071 0.000 0.717 29 N CB -2.026 36.491 38.487 0.049 0.000 1.071 29 N HN 0.563 nan 8.380 nan 0.000 0.555 30 Y N 0.925 121.172 120.300 -0.088 0.000 2.442 30 Y HA 0.320 4.865 4.550 -0.008 0.000 0.330 30 Y C 0.464 176.202 175.900 -0.271 0.000 1.129 30 Y CA -0.554 57.408 58.100 -0.229 0.000 1.365 30 Y CB 0.654 38.803 38.460 -0.517 0.000 1.233 30 Y HN 0.177 nan 8.280 nan 0.000 0.529 31 E N 4.887 124.563 120.200 -0.872 0.000 2.130 31 E HA 0.147 4.493 4.350 -0.008 0.000 0.284 31 E C -0.842 175.243 176.600 -0.858 0.000 1.018 31 E CA -0.048 55.981 56.400 -0.620 0.000 0.817 31 E CB 0.197 29.697 29.700 -0.334 0.000 1.078 31 E HN 0.719 nan 8.360 nan 0.000 0.396 32 Y N 2.481 122.605 120.300 -0.293 0.000 2.337 32 Y HA 0.087 4.632 4.550 -0.008 0.000 0.293 32 Y C 0.628 176.622 175.900 0.157 0.000 1.123 32 Y CA 0.369 58.488 58.100 0.032 0.000 1.201 32 Y CB 0.513 39.102 38.460 0.214 0.000 1.011 32 Y HN 0.257 nan 8.280 nan 0.000 0.545 33 V N 0.470 120.506 119.914 0.203 0.000 2.427 33 V HA -0.018 4.097 4.120 -0.008 0.000 0.286 33 V C -0.051 176.116 176.094 0.121 0.000 1.034 33 V CA -1.523 60.846 62.300 0.116 0.000 0.893 33 V CB 0.831 32.683 31.823 0.047 0.000 0.982 33 V HN 0.307 nan 8.190 nan 0.000 0.452 34 W N 4.610 125.858 121.300 -0.087 0.000 2.409 34 W HA -0.076 4.579 4.660 -0.008 0.000 0.338 34 W C 1.158 177.667 176.519 -0.016 0.000 1.273 34 W CA 0.528 57.806 57.345 -0.112 0.000 1.299 34 W CB 0.936 30.177 29.460 -0.366 0.000 1.192 34 W HN 0.881 nan 8.180 nan 0.000 0.565 35 T N 1.833 115.906 114.554 -0.802 0.000 3.148 35 T HA 0.140 4.485 4.350 -0.008 0.000 0.253 35 T C 1.444 175.643 174.700 -0.835 0.000 1.134 35 T CA 0.517 62.242 62.100 -0.625 0.000 1.051 35 T CB -0.163 68.375 68.868 -0.551 0.000 0.959 35 T HN 1.169 nan 8.240 nan 0.000 0.525 36 G N 1.843 109.714 108.800 -1.549 0.000 2.176 36 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.252 36 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.252 36 G C -0.230 174.391 174.900 -0.466 0.000 1.024 36 G CA -0.018 44.486 45.100 -0.993 0.000 0.755 36 G HN 0.735 nan 8.290 nan 0.000 0.507 37 D N 0.813 120.920 120.400 -0.488 0.000 2.426 37 D HA 0.111 4.746 4.640 -0.008 0.000 0.261 37 D C 1.882 178.349 176.300 0.279 0.000 1.245 37 D CA 0.357 54.340 54.000 -0.027 0.000 0.917 37 D CB 0.381 41.223 40.800 0.069 0.000 1.123 37 D HN 0.645 nan 8.370 nan 0.000 0.508 38 K N 1.773 122.241 120.400 0.113 0.000 2.442 38 K HA -0.128 4.187 4.320 -0.008 0.000 0.198 38 K C 1.246 177.910 176.600 0.107 0.000 1.044 38 K CA 0.878 57.237 56.287 0.120 0.000 0.948 38 K CB -0.236 32.284 32.500 0.033 0.000 0.762 38 K HN 0.239 nan 8.250 nan 0.000 0.472 39 T N 0.695 115.274 114.554 0.040 0.000 2.737 39 T HA -0.137 4.208 4.350 -0.008 0.000 0.269 39 T C 0.946 175.415 174.700 -0.385 0.000 1.040 39 T CA 1.698 63.654 62.100 -0.241 0.000 1.142 39 T CB -0.198 68.428 68.868 -0.403 0.000 0.861 39 T HN 0.333 nan 8.240 nan 0.000 0.456 40 F N -2.720 117.450 119.950 0.367 0.000 2.549 40 F HA 0.475 4.997 4.527 -0.009 0.000 0.275 40 F C 0.113 176.246 175.800 0.556 0.000 0.990 40 F CA -0.947 57.267 58.000 0.357 0.000 1.274 40 F CB 0.631 39.800 39.000 0.282 0.000 1.064 40 F HN 0.105 nan 8.300 nan 0.000 0.715 41 W N 1.988 123.668 121.300 0.633 0.000 4.020 41 W HA 0.234 4.888 4.660 -0.009 0.000 0.293 41 W C -0.583 176.187 176.519 0.418 0.000 1.236 41 W CA -1.666 55.975 57.345 0.492 0.000 1.265 41 W CB 0.433 30.201 29.460 0.514 0.000 1.248 41 W HN 0.001 nan 8.180 nan 0.000 0.501 42 N N 3.757 122.363 118.700 -0.156 0.000 2.314 42 N HA 0.161 4.896 4.740 -0.008 0.000 0.200 42 N C 0.010 175.114 175.510 -0.676 0.000 1.135 42 N CA 0.049 52.916 53.050 -0.306 0.000 0.835 42 N CB 0.130 38.517 38.487 -0.168 0.000 0.989 42 N HN 0.414 nan 8.380 nan 0.000 0.478 43 R N -1.165 118.571 120.500 -1.273 0.000 3.029 43 R HA 0.488 4.824 4.340 -0.008 0.000 0.239 43 R C 0.350 175.916 176.300 -1.225 0.000 1.351 43 R CA -0.748 54.577 56.100 -1.292 0.000 1.052 43 R CB 1.043 30.490 30.300 -1.422 0.000 1.354 43 R HN 0.154 nan 8.270 nan 0.000 0.499 44 H N -1.125 117.627 119.070 -0.530 0.000 2.067 44 H HA 0.364 4.915 4.556 -0.008 0.000 0.220 44 H C -0.198 175.122 175.328 -0.013 0.000 0.883 44 H CA 0.370 56.310 56.048 -0.179 0.000 1.042 44 H CB 1.151 30.805 29.762 -0.180 0.000 1.305 44 H HN 0.540 nan 8.280 nan 0.000 0.430 45 A N 1.733 124.621 122.820 0.112 0.000 3.411 45 A HA 0.346 4.661 4.320 -0.008 0.000 0.238 45 A C -2.913 174.785 177.584 0.189 0.000 1.140 45 A CA -0.883 51.223 52.037 0.116 0.000 0.980 45 A CB 0.199 19.245 19.000 0.077 0.000 1.371 45 A HN -0.033 nan 8.150 nan 0.000 0.700 46 P HA 0.217 nan 4.420 nan 0.000 0.269 46 P C 0.080 177.525 177.300 0.241 0.000 1.215 46 P CA 0.001 63.161 63.100 0.099 0.000 0.780 46 P CB 0.768 32.437 31.700 -0.053 0.000 0.898 47 I N 2.429 123.122 120.570 0.204 0.000 2.428 47 I HA 0.212 4.377 4.170 -0.008 0.000 0.289 47 I C -0.578 175.638 176.117 0.166 0.000 1.019 47 I CA -0.755 60.684 61.300 0.233 0.000 1.351 47 I CB 0.359 38.481 38.000 0.203 0.000 1.412 47 I HN 0.094 nan 8.210 nan 0.000 0.513 48 L N 8.694 130.001 121.223 0.140 0.000 2.295 48 L HA 0.486 4.821 4.340 -0.008 0.000 0.281 48 L C -0.978 175.918 176.870 0.044 0.000 1.018 48 L CA -0.463 54.407 54.840 0.050 0.000 0.841 48 L CB 0.912 42.963 42.059 -0.014 0.000 1.218 48 L HN 0.485 nan 8.230 nan 0.000 0.424 49 F N 6.102 125.917 119.950 -0.225 0.000 2.650 49 F HA 0.483 5.007 4.527 -0.006 0.000 0.310 49 F C -2.385 172.969 175.800 -0.743 0.000 1.112 49 F CA -1.161 56.612 58.000 -0.379 0.000 0.986 49 F CB 2.579 41.404 39.000 -0.291 0.000 1.285 49 F HN 0.139 nan 8.300 nan 0.000 0.440 50 P HA 0.128 nan 4.420 nan 0.000 0.261 50 P C -0.810 175.939 177.300 -0.918 0.000 1.352 50 P CA 0.299 62.345 63.100 -1.757 0.000 0.891 50 P CB 0.315 30.629 31.700 -2.311 0.000 1.383 51 S N -0.626 114.687 115.700 -0.645 0.000 2.548 51 S HA 0.653 5.118 4.470 -0.008 0.000 0.286 51 S C -0.589 173.764 174.600 -0.412 0.000 1.098 51 S CA -0.891 56.984 58.200 -0.541 0.000 0.930 51 S CB 1.453 64.487 63.200 -0.277 0.000 1.070 51 S HN -0.116 nan 8.310 nan 0.000 0.480 52 I N 2.437 122.730 120.570 -0.461 0.000 2.377 52 I HA 0.631 4.796 4.170 -0.008 0.000 0.293 52 I C 1.051 176.924 176.117 -0.406 0.000 0.987 52 I CA 0.241 61.252 61.300 -0.482 0.000 1.185 52 I CB 1.033 38.555 38.000 -0.797 0.000 1.341 52 I HN 1.251 nan 8.210 nan 0.000 0.455 53 G N 5.522 114.131 108.800 -0.318 0.000 2.598 53 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.244 53 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.244 53 G C -0.398 174.248 174.900 -0.423 0.000 1.302 53 G CA -0.402 44.484 45.100 -0.357 0.000 0.903 53 G HN 0.665 nan 8.290 nan 0.000 0.575 54 K N -0.229 119.866 120.400 -0.508 0.000 2.098 54 K HA 0.644 4.959 4.320 -0.008 0.000 0.261 54 K C 0.011 176.475 176.600 -0.227 0.000 0.987 54 K CA -0.005 55.986 56.287 -0.494 0.000 0.916 54 K CB 0.914 32.876 32.500 -0.897 0.000 1.039 54 K HN 0.549 nan 8.250 nan 0.000 0.455 55 S N 2.105 117.831 115.700 0.044 0.000 2.509 55 S HA 0.296 4.761 4.470 -0.008 0.000 0.297 55 S C -0.822 174.038 174.600 0.432 0.000 1.118 55 S CA -0.923 57.433 58.200 0.260 0.000 1.074 55 S CB 0.848 64.194 63.200 0.244 0.000 1.038 55 S HN 0.579 nan 8.310 nan 0.000 0.498 56 N N 2.824 121.761 118.700 0.394 0.000 2.411 56 N HA 0.019 4.754 4.740 -0.008 0.000 0.265 56 N C 0.019 175.615 175.510 0.143 0.000 1.266 56 N CA 0.510 53.666 53.050 0.177 0.000 0.889 56 N CB 0.133 38.656 38.487 0.061 0.000 1.069 56 N HN 0.521 nan 8.380 nan 0.000 0.476 57 Q N 0.839 120.702 119.800 0.104 0.000 2.461 57 Q HA -0.221 4.114 4.340 -0.008 0.000 0.273 57 Q C -0.825 175.244 176.000 0.114 0.000 1.163 57 Q CA 0.808 56.663 55.803 0.086 0.000 0.929 57 Q CB -1.430 27.332 28.738 0.040 0.000 1.334 57 Q HN 0.639 nan 8.270 nan 0.000 0.499 58 D N -0.858 119.639 120.400 0.161 0.000 2.701 58 D HA -0.216 4.419 4.640 -0.008 0.000 0.235 58 D C 0.268 176.665 176.300 0.162 0.000 1.155 58 D CA 1.877 55.968 54.000 0.152 0.000 0.649 58 D CB -0.836 40.033 40.800 0.115 0.000 1.050 58 D HN 0.828 nan 8.370 nan 0.000 0.425 59 Q N -1.438 118.476 119.800 0.191 0.000 2.648 59 Q HA 0.636 4.971 4.340 -0.008 0.000 0.300 59 Q C -0.948 175.227 176.000 0.292 0.000 0.954 59 Q CA -1.122 54.799 55.803 0.197 0.000 0.757 59 Q CB 1.931 30.713 28.738 0.074 0.000 1.482 59 Q HN 0.125 nan 8.270 nan 0.000 0.437 60 Y N -2.105 118.191 120.300 -0.007 0.000 2.764 60 Y HA 0.729 5.275 4.550 -0.006 0.000 0.331 60 Y C -1.810 174.064 175.900 -0.045 0.000 1.280 60 Y CA -1.310 56.765 58.100 -0.042 0.000 1.065 60 Y CB 1.253 39.554 38.460 -0.266 0.000 1.319 60 Y HN 0.764 nan 8.280 nan 0.000 0.453 61 R N 0.894 121.377 120.500 -0.029 0.000 2.778 61 R HA 0.754 5.089 4.340 -0.008 0.000 0.277 61 R C -1.610 174.703 176.300 0.022 0.000 0.977 61 R CA -0.999 55.063 56.100 -0.064 0.000 0.950 61 R CB 2.076 32.417 30.300 0.069 0.000 1.165 61 R HN 0.714 nan 8.270 nan 0.000 0.474 62 L N 2.823 124.079 121.223 0.055 0.000 2.366 62 L HA 0.361 4.696 4.340 -0.008 0.000 0.266 62 L C 0.900 177.951 176.870 0.301 0.000 1.010 62 L CA -0.226 54.733 54.840 0.199 0.000 0.879 62 L CB 1.370 43.522 42.059 0.155 0.000 1.228 62 L HN 1.031 nan 8.230 nan 0.000 0.439 63 G N 2.827 111.849 108.800 0.370 0.000 2.602 63 G HA2 -0.406 3.549 3.960 -0.008 0.000 0.310 63 G HA3 -0.406 3.549 3.960 -0.008 0.000 0.310 63 G C 0.773 175.760 174.900 0.145 0.000 1.183 63 G CA 0.604 45.851 45.100 0.246 0.000 0.979 63 G HN 0.752 nan 8.290 nan 0.000 0.545 64 A N 0.055 122.934 122.820 0.098 0.000 2.238 64 A HA 0.488 4.803 4.320 -0.008 0.000 0.210 64 A C 1.159 178.751 177.584 0.012 0.000 1.179 64 A CA 1.384 53.450 52.037 0.048 0.000 0.827 64 A CB 0.044 19.062 19.000 0.031 0.000 0.856 64 A HN 0.457 nan 8.150 nan 0.000 0.488 65 K N 0.642 121.057 120.400 0.025 0.000 2.143 65 K HA 0.438 4.753 4.320 -0.008 0.000 0.272 65 K C -0.859 175.661 176.600 -0.134 0.000 1.001 65 K CA -0.108 56.143 56.287 -0.061 0.000 0.915 65 K CB 1.131 33.625 32.500 -0.009 0.000 1.047 65 K HN 0.114 nan 8.250 nan 0.000 0.458 66 T N 2.589 116.958 114.554 -0.309 0.000 2.824 66 T HA 0.415 4.760 4.350 -0.008 0.000 0.280 66 T C -1.101 173.206 174.700 -0.655 0.000 0.995 66 T CA -0.396 61.494 62.100 -0.350 0.000 1.009 66 T CB 0.292 69.023 68.868 -0.228 0.000 0.955 66 T HN 0.275 nan 8.240 nan 0.000 0.452 67 Y N 2.711 122.697 120.300 -0.523 0.000 2.536 67 Y HA 0.502 5.050 4.550 -0.003 0.000 0.347 67 Y C -2.140 173.615 175.900 -0.242 0.000 1.000 67 Y CA -2.464 55.379 58.100 -0.428 0.000 1.051 67 Y CB 1.721 39.830 38.460 -0.585 0.000 1.259 67 Y HN 0.414 nan 8.280 nan 0.000 0.468 71 Q N 1.299 121.065 119.800 -0.056 0.000 2.361 71 Q HA 0.097 4.433 4.340 -0.008 0.000 0.276 71 Q C 0.045 175.890 176.000 -0.258 0.000 1.022 71 Q CA 0.502 56.138 55.803 -0.279 0.000 0.898 71 Q CB 0.029 28.520 28.738 -0.413 0.000 1.246 71 Q HN 0.894 nan 8.270 nan 0.000 0.410 72 H N 0.669 119.676 119.070 -0.106 0.000 3.211 72 H HA -0.245 4.308 4.556 -0.006 0.000 0.240 72 H C 0.765 176.019 175.328 -0.124 0.000 1.148 72 H CA 0.774 56.750 56.048 -0.120 0.000 1.160 72 H CB -2.035 27.672 29.762 -0.091 0.000 1.232 72 H HN 1.067 nan 8.280 nan 0.000 0.321 73 G N 0.528 109.286 108.800 -0.069 0.000 2.553 73 G HA2 -0.165 3.790 3.960 -0.008 0.000 0.242 73 G HA3 -0.165 3.790 3.960 -0.008 0.000 0.242 73 G C 0.330 175.226 174.900 -0.008 0.000 1.277 73 G CA 1.047 46.028 45.100 -0.197 0.000 0.910 73 G HN 0.671 nan 8.290 nan 0.000 0.576 74 F N -2.628 117.370 119.950 0.080 0.000 2.915 74 F HA 0.736 5.257 4.527 -0.010 0.000 0.347 74 F C 1.987 177.956 175.800 0.282 0.000 1.104 74 F CA 0.775 58.880 58.000 0.175 0.000 1.126 74 F CB -0.572 38.584 39.000 0.260 0.000 1.145 74 F HN 1.005 nan 8.300 nan 0.000 0.541 75 A N 2.516 125.542 122.820 0.344 0.000 1.940 75 A HA -0.180 4.135 4.320 -0.008 0.000 0.219 75 A C 2.394 180.252 177.584 0.456 0.000 1.176 75 A CA 1.954 54.289 52.037 0.496 0.000 0.631 75 A CB -0.812 18.442 19.000 0.422 0.000 0.814 75 A HN 0.569 nan 8.150 nan 0.000 0.446 76 R N -0.744 119.924 120.500 0.279 0.000 2.237 76 R HA -0.063 4.272 4.340 -0.008 0.000 0.219 76 R C 0.344 176.699 176.300 0.092 0.000 1.080 76 R CA 1.533 57.734 56.100 0.169 0.000 0.995 76 R CB -0.419 29.923 30.300 0.070 0.000 0.875 76 R HN 0.302 nan 8.270 nan 0.000 0.462 77 D N -0.518 119.902 120.400 0.033 0.000 2.350 77 D HA 0.045 4.680 4.640 -0.008 0.000 0.213 77 D C -0.414 175.568 176.300 -0.530 0.000 1.031 77 D CA 0.681 54.508 54.000 -0.288 0.000 0.861 77 D CB 0.227 40.736 40.800 -0.485 0.000 0.926 77 D HN 0.183 nan 8.370 nan 0.000 0.520 78 Y N 0.542 120.971 120.300 0.214 0.000 2.570 78 Y HA 0.277 4.821 4.550 -0.009 0.000 0.345 78 Y C 0.414 176.449 175.900 0.225 0.000 1.014 78 Y CA -1.338 56.867 58.100 0.175 0.000 1.063 78 Y CB 1.005 39.551 38.460 0.143 0.000 1.272 78 Y HN -0.344 nan 8.280 nan 0.000 0.477 79 D N 0.749 121.357 120.400 0.347 0.000 2.357 79 D HA 0.206 4.841 4.640 -0.008 0.000 0.242 79 D C -1.023 175.504 176.300 0.378 0.000 1.153 79 D CA 0.460 54.662 54.000 0.337 0.000 0.918 79 D CB 0.430 41.374 40.800 0.241 0.000 1.181 79 D HN 0.166 nan 8.370 nan 0.000 0.435 80 F N 0.594 120.662 119.950 0.197 0.000 2.480 80 F HA 0.221 4.743 4.527 -0.008 0.000 0.329 80 F C 0.710 176.674 175.800 0.273 0.000 1.091 80 F CA -0.923 57.223 58.000 0.244 0.000 0.972 80 F CB 1.152 40.335 39.000 0.306 0.000 1.150 80 F HN -0.010 nan 8.300 nan 0.000 0.467 81 D N 1.440 122.054 120.400 0.358 0.000 2.341 81 D HA 0.309 4.944 4.640 -0.008 0.000 0.245 81 D C -0.440 175.968 176.300 0.180 0.000 1.106 81 D CA 0.052 54.190 54.000 0.229 0.000 0.905 81 D CB 1.664 42.552 40.800 0.147 0.000 1.202 81 D HN 0.059 nan 8.370 nan 0.000 0.426 82 V N 1.618 121.559 119.914 0.044 0.000 2.481 82 V HA 0.516 4.631 4.120 -0.008 0.000 0.286 82 V C 0.410 176.434 176.094 -0.117 0.000 1.042 82 V CA -0.290 61.908 62.300 -0.170 0.000 0.928 82 V CB 1.295 33.002 31.823 -0.193 0.000 0.986 82 V HN 0.752 nan 8.190 nan 0.000 0.462 83 S N 1.706 117.310 115.700 -0.159 0.000 2.638 83 S HA 0.560 5.026 4.470 -0.008 0.000 0.274 83 S C -0.747 173.785 174.600 -0.115 0.000 1.157 83 S CA -0.714 57.428 58.200 -0.097 0.000 0.826 83 S CB 1.918 65.089 63.200 -0.048 0.000 1.139 83 S HN 0.666 nan 8.310 nan 0.000 0.474 84 D N 0.212 120.566 120.400 -0.077 0.000 2.686 84 D HA -0.136 4.499 4.640 -0.008 0.000 0.235 84 D C -0.448 175.803 176.300 -0.081 0.000 1.160 84 D CA 1.127 55.085 54.000 -0.069 0.000 0.645 84 D CB -0.874 39.887 40.800 -0.065 0.000 1.039 84 D HN 0.625 nan 8.370 nan 0.000 0.423 85 K N 0.773 121.122 120.400 -0.085 0.000 2.312 85 K HA 0.330 4.645 4.320 -0.008 0.000 0.287 85 K C 0.473 177.043 176.600 -0.050 0.000 1.062 85 K CA -0.213 56.024 56.287 -0.084 0.000 0.934 85 K CB 0.629 33.072 32.500 -0.095 0.000 1.027 85 K HN 0.251 nan 8.250 nan 0.000 0.478 86 S N 1.531 117.208 115.700 -0.039 0.000 2.806 86 S HA 0.166 4.631 4.470 -0.008 0.000 0.315 86 S C 0.705 175.297 174.600 -0.013 0.000 1.127 86 S CA -0.691 57.496 58.200 -0.022 0.000 0.918 86 S CB 1.221 64.411 63.200 -0.017 0.000 1.240 86 S HN 0.633 nan 8.310 nan 0.000 0.552 87 D N 0.473 120.870 120.400 -0.004 0.000 2.144 87 D HA -0.012 4.623 4.640 -0.008 0.000 0.199 87 D C 1.403 177.711 176.300 0.013 0.000 0.984 87 D CA 1.599 55.601 54.000 0.003 0.000 0.834 87 D CB -0.185 40.619 40.800 0.006 0.000 0.955 87 D HN 0.454 nan 8.370 nan 0.000 0.465 88 S N -1.279 114.432 115.700 0.017 0.000 2.559 88 S HA 0.596 5.061 4.470 -0.008 0.000 0.226 88 S C 0.213 174.834 174.600 0.036 0.000 1.000 88 S CA -0.067 58.154 58.200 0.034 0.000 0.948 88 S CB 1.352 64.575 63.200 0.038 0.000 0.870 88 S HN 0.400 nan 8.310 nan 0.000 0.497 89 A N 0.655 123.488 122.820 0.020 0.000 2.606 89 A HA 0.865 5.181 4.320 -0.008 0.000 0.293 89 A C -1.443 176.139 177.584 -0.004 0.000 1.082 89 A CA -0.710 51.342 52.037 0.024 0.000 0.685 89 A CB 1.668 20.671 19.000 0.006 0.000 1.284 89 A HN 0.340 nan 8.150 nan 0.000 0.408 90 V N 0.063 119.980 119.914 0.005 0.000 3.167 90 V HA 0.765 4.880 4.120 -0.008 0.000 0.293 90 V C -1.216 174.819 176.094 -0.098 0.000 1.379 90 V CA -0.089 62.154 62.300 -0.095 0.000 1.019 90 V CB 2.448 34.165 31.823 -0.176 0.000 1.115 90 V HN 1.193 nan 8.190 nan 0.000 0.442 91 T N 5.796 120.217 114.554 -0.223 0.000 2.824 91 T HA 0.723 5.068 4.350 -0.008 0.000 0.282 91 T C -1.204 173.343 174.700 -0.255 0.000 0.993 91 T CA 0.002 62.018 62.100 -0.140 0.000 0.967 91 T CB 1.054 69.872 68.868 -0.082 0.000 0.960 91 T HN 0.414 nan 8.240 nan 0.000 0.441 92 F N 1.511 121.508 119.950 0.078 0.000 2.495 92 F HA 0.597 5.120 4.527 -0.008 0.000 0.327 92 F C 0.679 176.676 175.800 0.329 0.000 1.103 92 F CA -0.659 57.451 58.000 0.184 0.000 0.949 92 F CB 2.258 41.303 39.000 0.075 0.000 1.142 92 F HN 0.361 nan 8.300 nan 0.000 0.457 93 T N 2.778 117.647 114.554 0.524 0.000 2.928 93 T HA 0.335 4.680 4.350 -0.008 0.000 0.296 93 T C -1.167 173.521 174.700 -0.020 0.000 1.000 93 T CA -0.786 61.456 62.100 0.237 0.000 0.989 93 T CB 1.750 70.655 68.868 0.062 0.000 1.005 93 T HN 0.574 nan 8.240 nan 0.000 0.442 94 Q N 2.185 121.721 119.800 -0.440 0.000 2.342 94 Q HA 0.449 4.784 4.340 -0.008 0.000 0.267 94 Q C -1.126 174.529 176.000 -0.575 0.000 1.038 94 Q CA -0.759 54.662 55.803 -0.636 0.000 0.832 94 Q CB 1.243 29.227 28.738 -1.257 0.000 1.323 94 Q HN 0.710 nan 8.270 nan 0.000 0.448 95 H N 1.107 119.978 119.070 -0.332 0.000 2.797 95 H HA 0.175 4.726 4.556 -0.008 0.000 0.362 95 H C -0.324 174.584 175.328 -0.699 0.000 1.183 95 H CA -0.783 54.937 56.048 -0.546 0.000 1.197 95 H CB 1.558 31.132 29.762 -0.314 0.000 1.835 95 H HN 0.688 nan 8.280 nan 0.000 0.567 96 Q N 1.824 121.149 119.800 -0.792 0.000 2.540 96 Q HA 0.001 4.336 4.340 -0.008 0.000 0.256 96 Q C -0.643 175.229 176.000 -0.214 0.000 1.084 96 Q CA -0.026 55.542 55.803 -0.391 0.000 0.956 96 Q CB 0.386 29.034 28.738 -0.150 0.000 1.303 96 Q HN 0.796 nan 8.270 nan 0.000 0.509 97 N N -1.628 116.951 118.700 -0.203 0.000 2.774 97 N HA 0.518 5.253 4.740 -0.008 0.000 0.264 97 N C -0.058 175.348 175.510 -0.173 0.000 1.415 97 N CA -0.264 52.659 53.050 -0.212 0.000 0.815 97 N CB 0.533 38.835 38.487 -0.309 0.000 1.514 97 N HN 0.496 nan 8.380 nan 0.000 0.523 98 A N -0.436 122.303 122.820 -0.134 0.000 1.978 98 A HA -0.179 4.136 4.320 -0.008 0.000 0.220 98 A C 1.499 179.027 177.584 -0.092 0.000 1.170 98 A CA 1.440 53.422 52.037 -0.091 0.000 0.636 98 A CB -0.745 18.218 19.000 -0.062 0.000 0.810 98 A HN 0.719 nan 8.150 nan 0.000 0.448 99 E N -0.254 119.864 120.200 -0.137 0.000 2.046 99 E HA -0.132 4.213 4.350 -0.008 0.000 0.190 99 E C 2.321 178.821 176.600 -0.168 0.000 0.982 99 E CA 1.787 58.125 56.400 -0.104 0.000 0.800 99 E CB -1.274 28.402 29.700 -0.040 0.000 0.756 99 E HN 0.807 nan 8.360 nan 0.000 0.449 100 T N 0.304 114.655 114.554 -0.338 0.000 2.788 100 T HA -0.089 4.256 4.350 -0.008 0.000 0.268 100 T C 2.210 176.817 174.700 -0.156 0.000 1.044 100 T CA 0.829 62.617 62.100 -0.519 0.000 1.139 100 T CB -0.538 67.946 68.868 -0.640 0.000 0.867 100 T HN 0.041 nan 8.240 nan 0.000 0.454 101 L N 0.334 121.521 121.223 -0.060 0.000 2.191 101 L HA -0.015 4.320 4.340 -0.008 0.000 0.212 101 L C 2.899 179.782 176.870 0.022 0.000 1.103 101 L CA 1.315 56.156 54.840 0.001 0.000 0.769 101 L CB -0.445 41.597 42.059 -0.028 0.000 0.908 101 L HN 0.300 nan 8.230 nan 0.000 0.438 102 K N -0.042 120.375 120.400 0.027 0.000 2.217 102 K HA -0.120 4.195 4.320 -0.008 0.000 0.202 102 K C 1.944 178.655 176.600 0.185 0.000 1.051 102 K CA 0.972 57.311 56.287 0.087 0.000 0.952 102 K CB 0.067 32.597 32.500 0.049 0.000 0.736 102 K HN 0.293 nan 8.250 nan 0.000 0.453 103 K N -0.675 119.824 120.400 0.166 0.000 2.284 103 K HA 0.040 4.356 4.320 -0.008 0.000 0.198 103 K C -0.190 176.646 176.600 0.392 0.000 1.048 103 K CA 0.356 56.818 56.287 0.291 0.000 0.987 103 K CB 0.414 33.079 32.500 0.274 0.000 0.800 103 K HN -0.044 nan 8.250 nan 0.000 0.486 104 F N 1.989 121.976 119.950 0.061 0.000 3.287 104 F HA 0.204 4.725 4.527 -0.010 0.000 0.379 104 F C -2.797 173.001 175.800 -0.003 0.000 1.268 104 F CA -2.312 55.757 58.000 0.116 0.000 1.220 104 F CB 1.655 40.923 39.000 0.446 0.000 1.687 104 F HN -0.189 nan 8.300 nan 0.000 0.648 105 P HA 0.211 nan 4.420 nan 0.000 0.220 105 P C -1.162 175.587 177.300 -0.918 0.000 1.778 105 P CA 0.320 63.029 63.100 -0.651 0.000 0.912 105 P CB -0.649 30.651 31.700 -0.666 0.000 1.861 106 F N -0.597 119.202 119.950 -0.252 0.000 2.556 106 F HA 0.318 4.840 4.527 -0.009 0.000 0.314 106 F C 0.791 176.661 175.800 0.118 0.000 1.106 106 F CA -1.064 56.848 58.000 -0.147 0.000 0.911 106 F CB 1.829 40.596 39.000 -0.390 0.000 1.190 106 F HN -0.173 nan 8.300 nan 0.000 0.448 107 E N 2.920 123.271 120.200 0.253 0.000 2.344 107 E HA 0.258 4.603 4.350 -0.008 0.000 0.270 107 E C -1.340 175.464 176.600 0.341 0.000 1.021 107 E CA -0.113 56.412 56.400 0.207 0.000 0.887 107 E CB 0.873 30.632 29.700 0.099 0.000 0.997 107 E HN 0.572 nan 8.360 nan 0.000 0.429 108 Y N -1.164 119.294 120.300 0.263 0.000 2.625 108 Y HA 0.570 5.115 4.550 -0.008 0.000 0.338 108 Y C -0.945 175.035 175.900 0.132 0.000 1.123 108 Y CA -1.189 57.048 58.100 0.228 0.000 1.046 108 Y CB 1.321 40.005 38.460 0.373 0.000 1.299 108 Y HN 0.143 nan 8.280 nan 0.000 0.464 109 T N 3.605 118.273 114.554 0.189 0.000 2.848 109 T HA 0.538 4.884 4.350 -0.008 0.000 0.285 109 T C -1.798 172.891 174.700 -0.018 0.000 0.995 109 T CA -0.430 61.618 62.100 -0.087 0.000 0.970 109 T CB 1.406 70.195 68.868 -0.131 0.000 0.976 109 T HN 0.733 nan 8.240 nan 0.000 0.441 110 L N 3.589 124.755 121.223 -0.095 0.000 2.342 110 L HA 0.849 5.184 4.340 -0.008 0.000 0.276 110 L C -0.708 176.173 176.870 0.019 0.000 0.997 110 L CA -0.573 54.174 54.840 -0.154 0.000 0.838 110 L CB 0.614 42.467 42.059 -0.343 0.000 1.224 110 L HN 0.777 nan 8.230 nan 0.000 0.416 111 A N 4.541 127.390 122.820 0.047 0.000 2.342 111 A HA 0.824 5.139 4.320 -0.008 0.000 0.323 111 A C -1.446 176.189 177.584 0.084 0.000 1.125 111 A CA -0.551 51.549 52.037 0.105 0.000 0.785 111 A CB 1.848 20.871 19.000 0.038 0.000 1.221 111 A HN 0.873 nan 8.150 nan 0.000 0.463 112 V N 2.225 122.172 119.914 0.054 0.000 2.686 112 V HA 0.737 4.852 4.120 -0.008 0.000 0.306 112 V C -0.696 175.251 176.094 -0.245 0.000 1.065 112 V CA -0.037 62.118 62.300 -0.241 0.000 0.894 112 V CB 2.184 33.740 31.823 -0.446 0.000 1.004 112 V HN 0.936 nan 8.190 nan 0.000 0.424 113 T N 7.226 121.561 114.554 -0.365 0.000 2.792 113 T HA 0.656 5.001 4.350 -0.008 0.000 0.280 113 T C -1.090 173.390 174.700 -0.367 0.000 0.990 113 T CA 0.039 61.996 62.100 -0.237 0.000 0.960 113 T CB 0.917 69.695 68.868 -0.150 0.000 0.939 113 T HN 0.596 nan 8.240 nan 0.000 0.439 117 T N -3.912 110.722 114.554 0.134 0.000 2.831 117 T HA 0.387 4.732 4.350 -0.008 0.000 0.287 117 T C 0.213 175.044 174.700 0.218 0.000 1.070 117 T CA -0.679 61.499 62.100 0.130 0.000 1.010 117 T CB 1.856 70.774 68.868 0.082 0.000 1.264 117 T HN 0.452 nan 8.240 nan 0.000 0.532 118 D N 0.410 120.905 120.400 0.158 0.000 2.221 118 D HA 0.034 4.669 4.640 -0.008 0.000 0.204 118 D C 2.120 178.587 176.300 0.279 0.000 0.982 118 D CA 1.738 55.844 54.000 0.176 0.000 0.857 118 D CB -0.659 40.198 40.800 0.096 0.000 0.934 118 D HN 0.792 nan 8.370 nan 0.000 0.475 119 G N -0.999 107.910 108.800 0.181 0.000 2.551 119 G HA2 0.342 4.297 3.960 -0.008 0.000 0.216 119 G HA3 0.342 4.297 3.960 -0.008 0.000 0.216 119 G C 0.871 175.742 174.900 -0.049 0.000 1.137 119 G CA 0.750 45.904 45.100 0.088 0.000 0.798 119 G HN 0.612 nan 8.290 nan 0.000 0.536 120 G N -0.873 107.881 108.800 -0.076 0.000 2.295 120 G HA2 0.256 4.211 3.960 -0.008 0.000 0.155 120 G HA3 0.256 4.211 3.960 -0.008 0.000 0.155 120 G C -1.700 173.049 174.900 -0.252 0.000 1.307 120 G CA -0.219 44.597 45.100 -0.473 0.000 1.140 120 G HN 0.766 nan 8.290 nan 0.000 0.470 121 L N 1.827 122.923 121.223 -0.211 0.000 2.325 121 L HA 0.787 5.122 4.340 -0.008 0.000 0.281 121 L C 0.547 177.407 176.870 -0.016 0.000 1.004 121 L CA -0.001 54.794 54.840 -0.075 0.000 0.823 121 L CB 1.594 43.625 42.059 -0.047 0.000 1.236 121 L HN 1.191 nan 8.230 nan 0.000 0.415 122 S N 4.685 120.389 115.700 0.006 0.000 2.541 122 S HA 0.876 5.341 4.470 -0.008 0.000 0.283 122 S C -0.748 173.823 174.600 -0.048 0.000 1.196 122 S CA -0.542 57.658 58.200 -0.001 0.000 1.062 122 S CB 1.599 64.806 63.200 0.011 0.000 1.009 122 S HN 0.489 nan 8.310 nan 0.000 0.502 123 V N 4.476 124.315 119.914 -0.124 0.000 2.577 123 V HA 0.465 4.580 4.120 -0.008 0.000 0.303 123 V C -0.736 175.147 176.094 -0.353 0.000 1.042 123 V CA -0.693 61.370 62.300 -0.394 0.000 0.872 123 V CB 1.577 33.057 31.823 -0.572 0.000 0.998 123 V HN 1.026 nan 8.190 nan 0.000 0.423 124 H N 4.187 122.940 119.070 -0.528 0.000 2.505 124 H HA 0.566 5.117 4.556 -0.008 0.000 0.338 124 H C -1.875 173.158 175.328 -0.492 0.000 1.057 124 H CA -0.416 55.433 56.048 -0.333 0.000 1.202 124 H CB 1.531 31.183 29.762 -0.184 0.000 1.466 124 H HN 0.611 nan 8.280 nan 0.000 0.499 125 Y N 2.108 122.311 120.300 -0.161 0.000 2.409 125 Y HA 0.336 4.881 4.550 -0.007 0.000 0.339 125 Y C 0.367 176.240 175.900 -0.044 0.000 1.033 125 Y CA -0.580 57.474 58.100 -0.077 0.000 1.094 125 Y CB 2.169 40.583 38.460 -0.077 0.000 1.210 125 Y HN 0.441 nan 8.280 nan 0.000 0.456 126 T N 2.747 117.386 114.554 0.141 0.000 2.881 126 T HA 0.463 4.808 4.350 -0.008 0.000 0.291 126 T C -1.101 173.574 174.700 -0.042 0.000 0.990 126 T CA -0.659 61.482 62.100 0.068 0.000 0.976 126 T CB 1.079 70.003 68.868 0.094 0.000 0.970 126 T HN 0.296 nan 8.240 nan 0.000 0.438 127 V N 3.999 123.836 119.914 -0.128 0.000 2.370 127 V HA 0.532 4.647 4.120 -0.008 0.000 0.283 127 V C 0.117 176.112 176.094 -0.165 0.000 1.023 127 V CA -0.477 61.645 62.300 -0.296 0.000 0.857 127 V CB 1.582 33.007 31.823 -0.664 0.000 0.985 127 V HN 0.986 nan 8.190 nan 0.000 0.443 128 T N 3.890 118.398 114.554 -0.076 0.000 2.807 128 T HA 0.288 4.634 4.350 -0.008 0.000 0.279 128 T C -0.084 174.665 174.700 0.083 0.000 0.993 128 T CA -0.513 61.595 62.100 0.013 0.000 0.970 128 T CB 1.157 70.049 68.868 0.040 0.000 0.950 128 T HN 0.577 nan 8.240 nan 0.000 0.441 129 N N 2.416 121.171 118.700 0.093 0.000 2.415 129 N HA 0.093 4.828 4.740 -0.008 0.000 0.250 129 N C -0.028 175.569 175.510 0.146 0.000 1.127 129 N CA -0.373 52.762 53.050 0.142 0.000 0.945 129 N CB 0.496 39.055 38.487 0.120 0.000 1.196 129 N HN 0.406 nan 8.380 nan 0.000 0.499 130 D N 1.441 121.947 120.400 0.177 0.000 2.328 130 D HA 0.019 4.654 4.640 -0.008 0.000 0.221 130 D C -0.386 175.994 176.300 0.134 0.000 1.072 130 D CA 0.252 54.335 54.000 0.139 0.000 0.850 130 D CB 0.192 41.072 40.800 0.134 0.000 0.922 130 D HN 0.612 nan 8.370 nan 0.000 0.516 131 D N -1.393 119.112 120.400 0.174 0.000 2.387 131 D HA 0.217 4.852 4.640 -0.008 0.000 0.255 131 D C 0.933 177.317 176.300 0.139 0.000 1.081 131 D CA -0.354 53.748 54.000 0.171 0.000 0.994 131 D CB 1.418 42.397 40.800 0.299 0.000 1.127 131 D HN -0.343 nan 8.370 nan 0.000 0.513 132 S N -0.246 115.520 115.700 0.109 0.000 2.496 132 S HA 0.047 4.513 4.470 -0.008 0.000 0.224 132 S C 0.349 175.020 174.600 0.118 0.000 0.996 132 S CA 0.315 58.570 58.200 0.092 0.000 0.927 132 S CB 0.067 63.301 63.200 0.057 0.000 0.774 132 S HN 0.287 nan 8.310 nan 0.000 0.524 133 K N 1.750 122.254 120.400 0.173 0.000 2.126 133 K HA 0.372 4.688 4.320 -0.008 0.000 0.257 133 K C 0.304 177.090 176.600 0.310 0.000 1.007 133 K CA -0.258 56.173 56.287 0.241 0.000 0.928 133 K CB 0.795 33.469 32.500 0.291 0.000 1.013 133 K HN 0.033 nan 8.250 nan 0.000 0.473 137 F N -0.718 119.135 119.950 -0.161 0.000 2.713 137 F HA 0.891 5.413 4.527 -0.009 0.000 0.311 137 F C -1.739 173.808 175.800 -0.423 0.000 1.141 137 F CA -1.048 56.744 58.000 -0.348 0.000 0.939 137 F CB 1.112 39.982 39.000 -0.218 0.000 1.325 137 F HN 0.602 nan 8.300 nan 0.000 0.453 138 A N 1.863 124.349 122.820 -0.556 0.000 2.380 138 A HA 0.893 5.208 4.320 -0.008 0.000 0.315 138 A C -2.141 175.433 177.584 -0.018 0.000 1.101 138 A CA -0.863 50.911 52.037 -0.439 0.000 0.771 138 A CB 1.730 20.396 19.000 -0.558 0.000 1.287 138 A HN 1.313 nan 8.150 nan 0.000 0.436 139 L N 1.048 122.302 121.223 0.052 0.000 2.438 139 L HA 0.824 5.159 4.340 -0.008 0.000 0.270 139 L C -0.058 176.856 176.870 0.073 0.000 0.972 139 L CA 0.345 55.276 54.840 0.151 0.000 0.831 139 L CB 1.964 44.164 42.059 0.236 0.000 1.273 139 L HN 1.062 nan 8.230 nan 0.000 0.405 140 G N 2.721 111.545 108.800 0.041 0.000 2.680 140 G HA2 0.640 4.595 3.960 -0.008 0.000 0.290 140 G HA3 0.640 4.595 3.960 -0.008 0.000 0.290 140 G C -2.252 172.768 174.900 0.200 0.000 1.355 140 G CA -0.503 44.674 45.100 0.129 0.000 0.903 140 G HN 0.456 nan 8.290 nan 0.000 0.474 141 F N 0.674 120.658 119.950 0.056 0.000 2.547 141 F HA 0.585 5.106 4.527 -0.009 0.000 0.316 141 F C -0.719 175.180 175.800 0.165 0.000 1.121 141 F CA -1.468 56.579 58.000 0.078 0.000 0.911 141 F CB 2.225 41.227 39.000 0.002 0.000 1.179 141 F HN 0.492 nan 8.300 nan 0.000 0.443 142 H N 6.753 125.698 119.070 -0.209 0.000 2.429 142 H HA 0.372 4.923 4.556 -0.009 0.000 0.237 142 H C -2.822 172.319 175.328 -0.312 0.000 1.378 142 H CA -2.130 53.815 56.048 -0.172 0.000 1.170 142 H CB 0.495 30.278 29.762 0.034 0.000 1.671 142 H HN 0.330 nan 8.280 nan 0.000 0.541 143 P HA 0.219 nan 4.420 nan 0.000 0.280 143 P C -0.590 176.385 177.300 -0.541 0.000 1.244 143 P CA -0.315 62.406 63.100 -0.633 0.000 0.784 143 P CB 1.723 32.811 31.700 -1.019 0.000 0.913 144 A N 3.944 126.553 122.820 -0.351 0.000 2.276 144 A HA 0.648 4.963 4.320 -0.008 0.000 0.316 144 A C -0.883 176.463 177.584 -0.397 0.000 1.229 144 A CA -0.473 51.389 52.037 -0.292 0.000 0.851 144 A CB -0.017 18.767 19.000 -0.359 0.000 1.165 144 A HN 0.363 nan 8.150 nan 0.000 0.513 145 F N 2.061 122.056 119.950 0.076 0.000 2.436 145 F HA 0.312 4.834 4.527 -0.008 0.000 0.340 145 F C 0.651 176.527 175.800 0.126 0.000 1.113 145 F CA -0.888 57.177 58.000 0.108 0.000 1.022 145 F CB 1.313 40.352 39.000 0.066 0.000 1.128 145 F HN 0.502 nan 8.300 nan 0.000 0.466 146 N N 2.164 121.079 118.700 0.358 0.000 2.458 146 N HA 0.300 5.035 4.740 -0.008 0.000 0.258 146 N C -0.617 174.983 175.510 0.150 0.000 1.219 146 N CA 0.181 53.398 53.050 0.278 0.000 0.902 146 N CB 1.335 39.956 38.487 0.224 0.000 1.076 146 N HN 0.467 nan 8.380 nan 0.000 0.455 147 V N -1.865 118.040 119.914 -0.014 0.000 3.007 147 V HA 0.797 4.913 4.120 -0.008 0.000 0.311 147 V C 0.471 176.484 176.094 -0.136 0.000 1.120 147 V CA -1.158 60.958 62.300 -0.308 0.000 0.980 147 V CB 1.447 32.718 31.823 -0.920 0.000 1.033 147 V HN 0.574 nan 8.190 nan 0.000 0.429 148 G N 2.305 111.010 108.800 -0.159 0.000 2.467 148 G HA2 0.585 4.540 3.960 -0.008 0.000 0.257 148 G HA3 0.585 4.540 3.960 -0.008 0.000 0.257 148 G C -0.711 174.260 174.900 0.118 0.000 1.227 148 G CA -0.643 44.407 45.100 -0.083 0.000 0.835 148 G HN 0.845 nan 8.290 nan 0.000 0.556 149 L N 0.982 122.283 121.223 0.130 0.000 2.333 149 L HA 0.455 4.791 4.340 -0.008 0.000 0.269 149 L C 0.524 177.467 176.870 0.123 0.000 1.010 149 L CA -1.044 53.864 54.840 0.113 0.000 0.818 149 L CB 2.116 44.190 42.059 0.024 0.000 1.306 149 L HN 0.468 nan 8.230 nan 0.000 0.430 150 K N 0.450 120.905 120.400 0.092 0.000 2.132 150 K HA 0.268 4.583 4.320 -0.008 0.000 0.240 150 K C 1.045 177.663 176.600 0.031 0.000 1.036 150 K CA 0.074 56.397 56.287 0.061 0.000 0.888 150 K CB 0.634 33.160 32.500 0.044 0.000 1.071 150 K HN 0.732 nan 8.250 nan 0.000 0.502 151 A N 1.592 124.423 122.820 0.018 0.000 1.958 151 A HA -0.217 4.098 4.320 -0.008 0.000 0.221 151 A C 1.445 179.030 177.584 0.002 0.000 1.178 151 A CA 2.386 54.429 52.037 0.011 0.000 0.642 151 A CB -0.643 18.359 19.000 0.003 0.000 0.816 151 A HN 0.882 nan 8.150 nan 0.000 0.453 152 D N -2.529 117.866 120.400 -0.008 0.000 2.328 152 D HA 0.297 4.933 4.640 -0.008 0.000 0.221 152 D C 1.119 177.390 176.300 -0.049 0.000 1.072 152 D CA 0.908 54.894 54.000 -0.024 0.000 0.850 152 D CB -0.548 40.237 40.800 -0.026 0.000 0.922 152 D HN 0.855 nan 8.370 nan 0.000 0.516 153 G N -0.259 108.512 108.800 -0.047 0.000 2.176 153 G HA2 -0.287 3.668 3.960 -0.008 0.000 0.253 153 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.253 153 G C 0.402 175.209 174.900 -0.155 0.000 0.979 153 G CA 0.251 45.296 45.100 -0.092 0.000 0.641 153 G HN 0.435 nan 8.290 nan 0.000 0.530 154 S N 0.584 116.221 115.700 -0.105 0.000 2.573 154 S HA 0.522 4.987 4.470 -0.008 0.000 0.277 154 S C 0.425 174.958 174.600 -0.111 0.000 1.346 154 S CA -0.318 57.818 58.200 -0.107 0.000 1.034 154 S CB 0.247 63.440 63.200 -0.012 0.000 0.879 154 S HN 0.306 nan 8.310 nan 0.000 0.528 155 F N 1.552 121.508 119.950 0.009 0.000 2.572 155 F HA 0.063 4.585 4.527 -0.009 0.000 0.370 155 F C 1.231 177.116 175.800 0.141 0.000 1.103 155 F CA -0.688 57.308 58.000 -0.006 0.000 1.286 155 F CB 0.056 38.982 39.000 -0.122 0.000 1.105 155 F HN 0.429 nan 8.300 nan 0.000 0.583 156 D N 3.522 124.208 120.400 0.476 0.000 2.619 156 D HA 0.062 4.697 4.640 -0.008 0.000 0.224 156 D C -0.475 176.020 176.300 0.325 0.000 1.133 156 D CA -0.051 54.184 54.000 0.390 0.000 1.017 156 D CB -0.784 40.287 40.800 0.452 0.000 1.077 156 D HN 0.425 nan 8.370 nan 0.000 0.503 157 D N 1.467 122.016 120.400 0.248 0.000 2.705 157 D HA -0.279 4.356 4.640 -0.008 0.000 0.240 157 D C -0.791 175.470 176.300 -0.065 0.000 1.137 157 D CA 0.620 54.679 54.000 0.099 0.000 0.677 157 D CB -1.769 39.084 40.800 0.089 0.000 1.049 157 D HN 0.474 nan 8.370 nan 0.000 0.427 158 Y N 0.458 120.771 120.300 0.021 0.000 2.308 158 Y HA 0.419 4.964 4.550 -0.008 0.000 0.329 158 Y C 1.073 176.924 175.900 -0.082 0.000 1.111 158 Y CA -0.206 57.862 58.100 -0.053 0.000 1.179 158 Y CB 1.100 39.481 38.460 -0.131 0.000 1.201 158 Y HN -0.156 nan 8.280 nan 0.000 0.483 159 D N 1.933 122.352 120.400 0.033 0.000 2.490 159 D HA 0.343 4.978 4.640 -0.008 0.000 0.232 159 D C -1.485 174.806 176.300 -0.015 0.000 1.053 159 D CA -0.663 53.331 54.000 -0.010 0.000 0.914 159 D CB 2.535 43.314 40.800 -0.035 0.000 1.431 159 D HN 0.265 nan 8.370 nan 0.000 0.483 160 L N 1.301 122.501 121.223 -0.039 0.000 2.282 160 L HA 0.489 4.824 4.340 -0.008 0.000 0.288 160 L C -0.257 176.590 176.870 -0.039 0.000 1.033 160 L CA -0.067 54.747 54.840 -0.044 0.000 0.807 160 L CB 1.095 43.119 42.059 -0.060 0.000 1.209 160 L HN 0.468 nan 8.230 nan 0.000 0.423 161 T N 2.863 117.396 114.554 -0.035 0.000 2.792 161 T HA 0.712 5.057 4.350 -0.008 0.000 0.280 161 T C -0.372 174.312 174.700 -0.027 0.000 0.990 161 T CA -0.660 61.421 62.100 -0.032 0.000 0.960 161 T CB 1.288 70.135 68.868 -0.035 0.000 0.939 161 T HN 0.573 nan 8.240 nan 0.000 0.439 162 V N 0.325 120.225 119.914 -0.023 0.000 2.864 162 V HA 1.036 5.152 4.120 -0.008 0.000 0.314 162 V C -1.030 175.056 176.094 -0.012 0.000 1.073 162 V CA -1.144 61.147 62.300 -0.016 0.000 0.956 162 V CB 1.442 33.257 31.823 -0.014 0.000 1.023 162 V HN 1.247 nan 8.190 nan 0.000 0.435 163 E N 3.460 123.657 120.200 -0.006 0.000 2.390 163 E HA 0.723 5.068 4.350 -0.008 0.000 0.280 163 E C -3.260 173.342 176.600 0.003 0.000 0.992 163 E CA -1.711 54.687 56.400 -0.004 0.000 0.790 163 E CB 2.099 31.796 29.700 -0.006 0.000 1.248 163 E HN 0.546 nan 8.360 nan 0.000 0.447 164 P HA 0.328 nan 4.420 nan 0.000 0.277 164 P C -1.008 176.291 177.300 -0.002 0.000 1.271 164 P CA -0.627 62.473 63.100 -0.001 0.000 0.795 164 P CB 0.757 32.457 31.700 0.000 0.000 1.101 165 L N 1.839 123.059 121.223 -0.004 0.000 2.441 165 L HA 0.397 4.732 4.340 -0.008 0.000 0.270 165 L C 0.343 177.209 176.870 -0.006 0.000 0.973 165 L CA -0.103 54.734 54.840 -0.006 0.000 0.842 165 L CB 0.927 42.980 42.059 -0.009 0.000 1.239 165 L HN 0.133 nan 8.230 nan 0.000 0.406 166 N N 1.619 120.316 118.700 -0.005 0.000 2.236 166 N HA 0.185 4.920 4.740 -0.008 0.000 0.196 166 N C -0.451 175.054 175.510 -0.008 0.000 1.114 166 N CA 0.481 53.527 53.050 -0.006 0.000 0.859 166 N CB 0.476 38.961 38.487 -0.004 0.000 0.982 166 N HN 0.669 nan 8.380 nan 0.000 0.493 167 S N -1.287 114.406 115.700 -0.011 0.000 2.615 167 S HA 0.526 4.991 4.470 -0.008 0.000 0.268 167 S C -3.236 171.353 174.600 -0.019 0.000 1.146 167 S CA -1.122 57.069 58.200 -0.015 0.000 0.818 167 S CB 1.613 64.804 63.200 -0.016 0.000 1.111 167 S HN -0.267 nan 8.310 nan 0.000 0.465 168 P HA 0.225 nan 4.420 nan 0.000 0.268 168 P C -0.519 176.763 177.300 -0.031 0.000 1.208 168 P CA -0.295 62.791 63.100 -0.025 0.000 0.777 168 P CB 0.190 31.875 31.700 -0.026 0.000 0.875 169 L N 2.851 124.056 121.223 -0.030 0.000 2.499 169 L HA -0.001 4.334 4.340 -0.008 0.000 0.273 169 L C 0.893 177.733 176.870 -0.050 0.000 1.195 169 L CA 0.786 55.605 54.840 -0.035 0.000 0.882 169 L CB -0.151 41.889 42.059 -0.031 0.000 1.133 169 L HN 0.359 nan 8.230 nan 0.000 0.483 170 Q N 4.134 123.893 119.800 -0.068 0.000 2.423 170 Q HA 0.553 4.888 4.340 -0.008 0.000 0.278 170 Q C -1.102 174.818 176.000 -0.132 0.000 1.097 170 Q CA -0.956 54.783 55.803 -0.107 0.000 0.809 170 Q CB 3.201 31.854 28.738 -0.142 0.000 1.391 170 Q HN 0.575 nan 8.270 nan 0.000 0.428 171 R N 0.071 120.486 120.500 -0.142 0.000 2.803 171 R HA 0.540 4.875 4.340 -0.008 0.000 0.276 171 R C -1.193 174.986 176.300 -0.202 0.000 0.978 171 R CA -0.702 55.325 56.100 -0.123 0.000 0.939 171 R CB 0.931 31.211 30.300 -0.032 0.000 1.179 171 R HN 0.322 nan 8.270 nan 0.000 0.472 172 F N 1.131 121.042 119.950 -0.064 0.000 2.543 172 F HA 0.227 4.750 4.527 -0.008 0.000 0.375 172 F C 1.519 177.298 175.800 -0.035 0.000 1.075 172 F CA 0.865 58.824 58.000 -0.067 0.000 1.225 172 F CB 0.815 39.749 39.000 -0.110 0.000 1.099 172 F HN 0.779 nan 8.300 nan 0.000 0.561 173 G N 4.695 113.570 108.800 0.125 0.000 2.432 173 G HA2 0.320 4.275 3.960 -0.008 0.000 0.239 173 G HA3 0.320 4.275 3.960 -0.008 0.000 0.239 173 G C -0.421 174.545 174.900 0.110 0.000 1.291 173 G CA -0.528 44.625 45.100 0.089 0.000 0.863 173 G HN 0.421 nan 8.290 nan 0.000 0.560 174 I N 1.155 121.778 120.570 0.088 0.000 2.441 174 I HA 0.733 4.898 4.170 -0.008 0.000 0.295 174 I C 0.577 176.749 176.117 0.091 0.000 0.994 174 I CA -0.514 60.843 61.300 0.094 0.000 1.144 174 I CB 0.949 38.999 38.000 0.085 0.000 1.314 174 I HN 0.747 nan 8.210 nan 0.000 0.445 175 G N 7.455 116.322 108.800 0.113 0.000 2.219 175 G HA2 0.363 4.319 3.960 -0.008 0.000 0.304 175 G HA3 0.363 4.319 3.960 -0.008 0.000 0.304 175 G C -3.297 171.670 174.900 0.112 0.000 1.712 175 G CA -0.608 44.553 45.100 0.102 0.000 0.905 175 G HN 0.331 nan 8.290 nan 0.000 0.706 176 P HA 0.355 nan 4.420 nan 0.000 0.275 176 P C 0.650 178.092 177.300 0.237 0.000 1.227 176 P CA -0.150 63.042 63.100 0.154 0.000 0.781 176 P CB 1.512 33.291 31.700 0.133 0.000 0.906 177 V N 5.876 125.888 119.914 0.163 0.000 2.644 177 V HA -0.047 4.068 4.120 -0.008 0.000 0.305 177 V C -0.855 175.311 176.094 0.120 0.000 1.053 177 V CA 0.109 62.487 62.300 0.129 0.000 1.186 177 V CB -0.295 31.596 31.823 0.113 0.000 0.895 177 V HN 0.661 nan 8.190 nan 0.000 0.490 178 P HA 0.250 nan 4.420 nan 0.000 0.259 178 P C -0.260 176.947 177.300 -0.154 0.000 1.530 178 P CA -0.268 62.778 63.100 -0.090 0.000 1.022 178 P CB 0.075 31.668 31.700 -0.178 0.000 1.514 179 F N 0.959 120.905 119.950 -0.006 0.000 2.406 179 F HA 0.302 4.827 4.527 -0.003 0.000 0.327 179 F C 1.713 177.508 175.800 -0.008 0.000 1.153 179 F CA -0.420 57.569 58.000 -0.018 0.000 1.218 179 F CB 0.639 39.634 39.000 -0.009 0.000 1.215 179 F HN -0.351 nan 8.300 nan 0.000 0.570 180 R N 1.156 121.763 120.500 0.178 0.000 2.490 180 R HA 0.116 4.451 4.340 -0.008 0.000 0.278 180 R C 0.663 177.029 176.300 0.110 0.000 1.069 180 R CA -0.368 55.797 56.100 0.108 0.000 1.080 180 R CB 0.449 30.765 30.300 0.027 0.000 1.030 180 R HN 0.658 nan 8.270 nan 0.000 0.491 181 N N 0.759 119.516 118.700 0.094 0.000 2.353 181 N HA 0.032 4.767 4.740 -0.008 0.000 0.185 181 N C 0.978 176.525 175.510 0.063 0.000 1.098 181 N CA 0.634 53.726 53.050 0.069 0.000 0.872 181 N CB 0.736 39.259 38.487 0.060 0.000 0.970 181 N HN 0.847 nan 8.380 nan 0.000 0.467 182 G N -0.772 108.079 108.800 0.085 0.000 2.194 182 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.236 182 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.236 182 G C -0.433 174.525 174.900 0.097 0.000 0.987 182 G CA 0.198 45.350 45.100 0.087 0.000 0.635 182 G HN 0.549 nan 8.290 nan 0.000 0.520 183 D N -0.047 120.403 120.400 0.084 0.000 2.348 183 D HA 0.625 5.260 4.640 -0.008 0.000 0.249 183 D C 0.096 176.403 176.300 0.011 0.000 1.110 183 D CA -0.148 53.877 54.000 0.041 0.000 0.967 183 D CB 1.740 42.554 40.800 0.023 0.000 1.139 183 D HN 0.206 nan 8.370 nan 0.000 0.466 184 V N 2.032 121.896 119.914 -0.082 0.000 2.588 184 V HA 0.440 4.555 4.120 -0.008 0.000 0.304 184 V C -0.125 175.890 176.094 -0.132 0.000 1.042 184 V CA -0.574 61.595 62.300 -0.219 0.000 0.877 184 V CB 1.755 33.369 31.823 -0.349 0.000 0.996 184 V HN 0.673 nan 8.190 nan 0.000 0.425 185 E N 1.921 122.046 120.200 -0.125 0.000 2.458 185 E HA 0.523 4.868 4.350 -0.008 0.000 0.278 185 E C -1.737 174.821 176.600 -0.069 0.000 1.004 185 E CA -1.080 55.277 56.400 -0.072 0.000 0.823 185 E CB 1.659 31.335 29.700 -0.040 0.000 1.396 185 E HN 0.406 nan 8.360 nan 0.000 0.463 186 D N 0.553 120.926 120.400 -0.046 0.000 2.357 186 D HA 0.292 4.927 4.640 -0.008 0.000 0.242 186 D C -0.103 176.177 176.300 -0.033 0.000 1.153 186 D CA 0.185 54.162 54.000 -0.039 0.000 0.918 186 D CB 0.701 41.485 40.800 -0.028 0.000 1.181 186 D HN 0.306 nan 8.370 nan 0.000 0.435 187 I N 1.888 122.440 120.570 -0.031 0.000 2.354 187 I HA 0.191 4.356 4.170 -0.008 0.000 0.292 187 I C -2.147 173.958 176.117 -0.019 0.000 0.989 187 I CA -2.109 59.176 61.300 -0.026 0.000 1.188 187 I CB 1.558 39.539 38.000 -0.031 0.000 1.342 187 I HN -0.045 nan 8.210 nan 0.000 0.457 188 P HA 0.062 nan 4.420 nan 0.000 0.258 188 P C 0.805 178.098 177.300 -0.012 0.000 1.187 188 P CA 0.746 63.840 63.100 -0.009 0.000 0.767 188 P CB 0.385 32.083 31.700 -0.004 0.000 0.770 189 G N 2.466 111.260 108.800 -0.011 0.000 2.175 189 G HA2 -0.162 3.794 3.960 -0.008 0.000 0.244 189 G HA3 -0.162 3.794 3.960 -0.008 0.000 0.244 189 G C 0.438 175.329 174.900 -0.015 0.000 0.982 189 G CA -0.114 44.979 45.100 -0.010 0.000 0.641 189 G HN 0.842 nan 8.290 nan 0.000 0.527 190 A N 0.110 122.919 122.820 -0.019 0.000 2.477 190 A HA 0.576 4.891 4.320 -0.008 0.000 0.246 190 A C 0.368 177.940 177.584 -0.020 0.000 1.078 190 A CA 0.704 52.728 52.037 -0.022 0.000 0.770 190 A CB 0.202 19.187 19.000 -0.025 0.000 1.011 190 A HN 0.542 nan 8.150 nan 0.000 0.494 191 E N 1.946 122.134 120.200 -0.021 0.000 2.402 191 E HA 0.463 4.808 4.350 -0.008 0.000 0.244 191 E C 0.786 177.374 176.600 -0.020 0.000 0.945 191 E CA 0.029 56.417 56.400 -0.019 0.000 0.774 191 E CB 1.173 30.861 29.700 -0.019 0.000 1.296 191 E HN 1.330 nan 8.360 nan 0.000 0.414 192 G N 4.211 112.999 108.800 -0.019 0.000 2.622 192 G HA2 -0.429 3.527 3.960 -0.008 0.000 0.307 192 G HA3 -0.429 3.527 3.960 -0.008 0.000 0.307 192 G C 0.635 175.523 174.900 -0.021 0.000 1.226 192 G CA 0.622 45.710 45.100 -0.019 0.000 0.997 192 G HN 0.671 nan 8.290 nan 0.000 0.551 193 N N 1.242 119.929 118.700 -0.021 0.000 2.313 193 N HA 0.059 4.794 4.740 -0.008 0.000 0.207 193 N C 0.707 176.202 175.510 -0.025 0.000 1.141 193 N CA 0.859 53.897 53.050 -0.021 0.000 0.830 193 N CB 0.208 38.683 38.487 -0.019 0.000 1.008 193 N HN 0.910 nan 8.380 nan 0.000 0.481 194 R N 0.330 120.814 120.500 -0.027 0.000 2.480 194 R HA 0.443 4.778 4.340 -0.008 0.000 0.306 194 R C -1.668 174.614 176.300 -0.030 0.000 0.958 194 R CA -0.810 55.272 56.100 -0.030 0.000 0.861 194 R CB 0.887 31.168 30.300 -0.031 0.000 1.171 194 R HN 0.098 nan 8.270 nan 0.000 0.445 195 L N 6.840 128.043 121.223 -0.034 0.000 2.316 195 L HA 0.567 4.902 4.340 -0.008 0.000 0.280 195 L C -2.585 174.263 176.870 -0.037 0.000 1.006 195 L CA -2.308 52.510 54.840 -0.036 0.000 0.836 195 L CB 1.696 43.729 42.059 -0.043 0.000 1.221 195 L HN 0.578 nan 8.230 nan 0.000 0.418 196 P HA 0.174 nan 4.420 nan 0.000 0.268 196 P C -1.009 176.273 177.300 -0.030 0.000 1.204 196 P CA 0.212 63.302 63.100 -0.018 0.000 0.768 196 P CB 0.481 32.179 31.700 -0.004 0.000 0.842 197 L N 3.756 124.954 121.223 -0.040 0.000 2.283 197 L HA 0.422 4.757 4.340 -0.008 0.000 0.281 197 L C 0.750 177.601 176.870 -0.031 0.000 1.033 197 L CA -0.258 54.512 54.840 -0.117 0.000 0.848 197 L CB 0.595 42.503 42.059 -0.250 0.000 1.226 197 L HN 0.408 nan 8.230 nan 0.000 0.429 198 T N -3.687 110.882 114.554 0.025 0.000 2.916 198 T HA 0.350 4.695 4.350 -0.008 0.000 0.292 198 T C 0.934 175.671 174.700 0.062 0.000 1.064 198 T CA -0.744 61.429 62.100 0.122 0.000 1.011 198 T CB 1.702 70.610 68.868 0.067 0.000 1.152 198 T HN 0.351 nan 8.240 nan 0.000 0.510 199 H N 0.442 119.555 119.070 0.072 0.000 2.389 199 H HA -0.043 4.508 4.556 -0.008 0.000 0.299 199 H C 1.355 176.643 175.328 -0.067 0.000 1.081 199 H CA 1.702 57.712 56.048 -0.065 0.000 1.345 199 H CB -0.035 29.590 29.762 -0.227 0.000 1.393 199 H HN 0.671 nan 8.280 nan 0.000 0.520 200 D N 0.649 121.091 120.400 0.069 0.000 2.133 200 D HA -0.142 4.493 4.640 -0.008 0.000 0.195 200 D C 2.354 178.661 176.300 0.011 0.000 0.997 200 D CA 0.621 54.639 54.000 0.031 0.000 0.840 200 D CB -0.380 40.437 40.800 0.028 0.000 0.947 200 D HN 0.209 nan 8.370 nan 0.000 0.452 201 L N 0.052 121.278 121.223 0.004 0.000 2.005 201 L HA -0.037 4.298 4.340 -0.008 0.000 0.207 201 L C 2.013 178.867 176.870 -0.027 0.000 1.072 201 L CA 1.490 56.321 54.840 -0.014 0.000 0.744 201 L CB -0.353 41.689 42.059 -0.028 0.000 0.895 201 L HN 0.013 nan 8.230 nan 0.000 0.433 202 L N -0.859 120.339 121.223 -0.041 0.000 2.446 202 L HA -0.010 4.326 4.340 -0.008 0.000 0.219 202 L C 1.670 178.492 176.870 -0.080 0.000 1.116 202 L CA 0.125 54.923 54.840 -0.071 0.000 0.844 202 L CB -0.547 41.433 42.059 -0.132 0.000 0.970 202 L HN 0.198 nan 8.230 nan 0.000 0.457 203 D N 0.621 120.959 120.400 -0.104 0.000 2.264 203 D HA -0.103 4.532 4.640 -0.008 0.000 0.208 203 D C 2.016 178.209 176.300 -0.179 0.000 0.966 203 D CA 1.105 54.940 54.000 -0.274 0.000 0.864 203 D CB 0.013 40.557 40.800 -0.426 0.000 0.933 203 D HN 0.300 nan 8.370 nan 0.000 0.499 204 G N -0.828 107.945 108.800 -0.044 0.000 3.088 204 G HA2 0.403 4.358 3.960 -0.008 0.000 0.212 204 G HA3 0.403 4.358 3.960 -0.008 0.000 0.212 204 G C 0.746 175.679 174.900 0.056 0.000 1.173 204 G CA 0.414 45.532 45.100 0.030 0.000 0.779 204 G HN 0.531 nan 8.290 nan 0.000 0.540 205 G N -0.413 108.422 108.800 0.059 0.000 2.462 205 G HA2 0.065 4.020 3.960 -0.008 0.000 0.685 205 G HA3 0.065 4.020 3.960 -0.008 0.000 0.685 205 G C 0.000 174.976 174.900 0.127 0.000 1.295 205 G CA -0.588 44.584 45.100 0.121 0.000 0.941 205 G HN 1.056 nan 8.290 nan 0.000 0.554 206 L N -1.564 119.762 121.223 0.172 0.000 2.559 206 L HA 0.552 4.887 4.340 -0.008 0.000 0.282 206 L C 0.190 177.089 176.870 0.048 0.000 1.232 206 L CA -0.672 54.245 54.840 0.128 0.000 0.885 206 L CB 0.317 42.410 42.059 0.057 0.000 1.131 206 L HN 0.527 nan 8.230 nan 0.000 0.498 207 V N 6.005 125.922 119.914 0.005 0.000 2.294 207 V HA 0.344 4.459 4.120 -0.008 0.000 0.272 207 V C 0.455 176.524 176.094 -0.042 0.000 1.027 207 V CA -0.175 62.117 62.300 -0.014 0.000 0.823 207 V CB 0.821 32.622 31.823 -0.036 0.000 1.030 207 V HN 0.615 nan 8.190 nan 0.000 0.457 208 I N 6.095 126.672 120.570 0.011 0.000 2.287 208 I HA 0.292 4.457 4.170 -0.008 0.000 0.290 208 I C 0.058 176.245 176.117 0.117 0.000 1.069 208 I CA -0.248 61.071 61.300 0.032 0.000 1.237 208 I CB 0.712 38.783 38.000 0.119 0.000 1.418 208 I HN 0.360 nan 8.210 nan 0.000 0.481 209 L N 5.579 126.836 121.223 0.056 0.000 2.462 209 L HA 0.177 4.512 4.340 -0.008 0.000 0.272 209 L C 1.395 178.374 176.870 0.182 0.000 1.166 209 L CA -0.004 54.874 54.840 0.063 0.000 0.880 209 L CB 0.930 43.008 42.059 0.030 0.000 1.142 209 L HN 0.723 nan 8.230 nan 0.000 0.473 210 A N 2.843 125.690 122.820 0.045 0.000 2.238 210 A HA 0.056 4.372 4.320 -0.008 0.000 0.210 210 A C 0.670 178.352 177.584 0.163 0.000 1.179 210 A CA -0.044 52.026 52.037 0.055 0.000 0.827 210 A CB -0.463 18.238 19.000 -0.499 0.000 0.856 210 A HN 0.807 nan 8.150 nan 0.000 0.488 211 N N 1.012 119.767 118.700 0.092 0.000 2.448 211 N HA 0.179 4.914 4.740 -0.008 0.000 0.250 211 N C 0.996 176.546 175.510 0.067 0.000 1.136 211 N CA 0.507 53.590 53.050 0.056 0.000 0.953 211 N CB 0.957 39.454 38.487 0.017 0.000 1.251 211 N HN 0.337 nan 8.380 nan 0.000 0.502 212 S N 1.048 116.782 115.700 0.058 0.000 2.515 212 S HA -0.159 4.306 4.470 -0.008 0.000 0.231 212 S C 1.463 176.059 174.600 -0.007 0.000 0.987 212 S CA 0.268 58.466 58.200 -0.004 0.000 0.936 212 S CB -0.125 63.034 63.200 -0.067 0.000 0.766 212 S HN 0.664 nan 8.310 nan 0.000 0.528 213 E N 1.699 121.902 120.200 0.005 0.000 2.418 213 E HA 0.003 4.348 4.350 -0.008 0.000 0.197 213 E C 0.467 177.073 176.600 0.009 0.000 1.026 213 E CA -0.023 56.380 56.400 0.003 0.000 0.862 213 E CB -0.618 29.084 29.700 0.003 0.000 0.799 213 E HN 0.597 nan 8.360 nan 0.000 0.518 214 I N 1.632 122.211 120.570 0.015 0.000 2.752 214 I HA -0.086 4.079 4.170 -0.008 0.000 0.289 214 I C 1.280 177.412 176.117 0.025 0.000 1.197 214 I CA 0.428 61.739 61.300 0.018 0.000 1.432 214 I CB 1.097 39.109 38.000 0.020 0.000 1.359 214 I HN 0.093 nan 8.210 nan 0.000 0.571 215 A N 6.674 129.508 122.820 0.023 0.000 2.013 215 A HA 0.236 4.551 4.320 -0.008 0.000 0.204 215 A C 0.755 178.358 177.584 0.033 0.000 1.262 215 A CA 0.465 52.521 52.037 0.031 0.000 0.800 215 A CB 0.335 19.349 19.000 0.024 0.000 0.909 215 A HN 0.674 nan 8.150 nan 0.000 0.472 216 K N -0.402 120.010 120.400 0.021 0.000 2.427 216 K HA 0.678 4.994 4.320 -0.008 0.000 0.252 216 K C -1.479 175.123 176.600 0.003 0.000 0.931 216 K CA -0.297 55.999 56.287 0.016 0.000 0.793 216 K CB 2.332 34.841 32.500 0.014 0.000 1.211 216 K HN 0.239 nan 8.250 nan 0.000 0.426 217 A N 1.956 124.773 122.820 -0.006 0.000 2.385 217 A HA 0.492 4.807 4.320 -0.008 0.000 0.290 217 A C -0.886 176.677 177.584 -0.036 0.000 1.094 217 A CA -0.591 51.433 52.037 -0.022 0.000 0.729 217 A CB 1.307 20.291 19.000 -0.026 0.000 1.194 217 A HN 0.515 nan 8.150 nan 0.000 0.442 218 T N 2.738 117.271 114.554 -0.035 0.000 2.771 218 T HA 0.479 4.825 4.350 -0.008 0.000 0.281 218 T C -0.585 174.090 174.700 -0.041 0.000 0.982 218 T CA -0.147 61.931 62.100 -0.036 0.000 0.978 218 T CB 0.900 69.755 68.868 -0.022 0.000 0.930 218 T HN 0.599 nan 8.240 nan 0.000 0.447 219 L N 4.226 125.416 121.223 -0.055 0.000 2.262 219 L HA 0.803 5.138 4.340 -0.008 0.000 0.288 219 L C -0.441 176.477 176.870 0.079 0.000 1.035 219 L CA -0.065 54.766 54.840 -0.015 0.000 0.820 219 L CB -0.154 41.846 42.059 -0.100 0.000 1.204 219 L HN 0.800 nan 8.230 nan 0.000 0.424 220 A N 3.236 126.124 122.820 0.113 0.000 2.612 220 A HA 0.803 5.119 4.320 -0.008 0.000 0.293 220 A C -1.313 176.154 177.584 -0.195 0.000 1.075 220 A CA -0.349 51.710 52.037 0.036 0.000 0.680 220 A CB 1.745 20.731 19.000 -0.024 0.000 1.279 220 A HN 0.659 nan 8.150 nan 0.000 0.411 221 S N 0.964 116.404 115.700 -0.433 0.000 2.538 221 S HA 0.720 5.185 4.470 -0.008 0.000 0.288 221 S C -2.138 172.257 174.600 -0.341 0.000 1.108 221 S CA -1.273 56.577 58.200 -0.584 0.000 0.971 221 S CB 1.760 64.299 63.200 -1.101 0.000 1.041 221 S HN 0.471 nan 8.310 nan 0.000 0.483 222 P HA -0.045 nan 4.420 nan 0.000 0.225 222 P C 0.442 177.520 177.300 -0.370 0.000 1.148 222 P CA 0.982 63.861 63.100 -0.369 0.000 0.779 222 P CB -0.151 31.291 31.700 -0.430 0.000 0.780 223 H N -1.833 117.137 119.070 -0.167 0.000 2.539 223 H HA 0.189 4.741 4.556 -0.008 0.000 0.269 223 H C 0.391 175.379 175.328 -0.567 0.000 0.980 223 H CA 0.265 56.140 56.048 -0.288 0.000 1.152 223 H CB 0.004 29.604 29.762 -0.271 0.000 1.407 223 H HN 0.335 nan 8.280 nan 0.000 0.564 224 H N 0.276 119.315 119.070 -0.052 0.000 2.679 224 H HA 0.081 4.632 4.556 -0.008 0.000 0.360 224 H C 0.159 175.435 175.328 -0.087 0.000 1.105 224 H CA -0.539 55.492 56.048 -0.029 0.000 1.196 224 H CB 2.275 32.065 29.762 0.047 0.000 1.636 224 H HN 0.036 nan 8.280 nan 0.000 0.531 225 D N 0.356 120.718 120.400 -0.064 0.000 2.117 225 D HA -0.091 4.544 4.640 -0.008 0.000 0.197 225 D C 0.374 176.511 176.300 -0.272 0.000 0.987 225 D CA 1.486 55.347 54.000 -0.231 0.000 0.829 225 D CB 0.262 40.818 40.800 -0.407 0.000 0.961 225 D HN 0.434 nan 8.370 nan 0.000 0.460 226 H N -0.310 118.706 119.070 -0.090 0.000 2.502 226 H HA 0.442 4.993 4.556 -0.008 0.000 0.327 226 H C 0.407 175.800 175.328 0.108 0.000 1.099 226 H CA -0.205 55.804 56.048 -0.066 0.000 1.323 226 H CB 1.306 30.765 29.762 -0.504 0.000 1.450 226 H HN 0.012 nan 8.280 nan 0.000 0.502 227 S N 2.389 118.272 115.700 0.305 0.000 2.661 227 S HA 0.710 5.175 4.470 -0.008 0.000 0.285 227 S C -0.462 174.279 174.600 0.235 0.000 1.138 227 S CA -0.898 57.444 58.200 0.236 0.000 0.855 227 S CB 1.780 65.061 63.200 0.135 0.000 1.136 227 S HN 0.556 nan 8.310 nan 0.000 0.484 228 I N -1.944 118.658 120.570 0.053 0.000 2.828 228 I HA 0.855 5.020 4.170 -0.008 0.000 0.302 228 I C -0.907 175.157 176.117 -0.088 0.000 1.101 228 I CA -0.564 60.677 61.300 -0.099 0.000 1.031 228 I CB 2.233 39.982 38.000 -0.418 0.000 1.231 228 I HN 0.581 nan 8.210 nan 0.000 0.427 229 T N 5.421 119.943 114.554 -0.053 0.000 2.841 229 T HA 0.582 4.927 4.350 -0.008 0.000 0.285 229 T C -0.484 174.186 174.700 -0.050 0.000 0.991 229 T CA -0.409 61.676 62.100 -0.025 0.000 0.966 229 T CB 1.187 70.094 68.868 0.063 0.000 0.962 229 T HN 0.471 nan 8.240 nan 0.000 0.438 230 L N 3.325 124.521 121.223 -0.045 0.000 2.264 230 L HA 0.424 4.759 4.340 -0.008 0.000 0.289 230 L C -0.367 176.515 176.870 0.019 0.000 1.044 230 L CA -0.865 53.971 54.840 -0.007 0.000 0.807 230 L CB 0.775 42.832 42.059 -0.003 0.000 1.192 230 L HN 0.546 nan 8.230 nan 0.000 0.425 231 D N 5.090 125.514 120.400 0.040 0.000 2.396 231 D HA 0.351 4.986 4.640 -0.008 0.000 0.225 231 D C 0.315 176.670 176.300 0.092 0.000 1.121 231 D CA -0.068 53.967 54.000 0.057 0.000 0.853 231 D CB 1.365 42.199 40.800 0.056 0.000 1.043 231 D HN 0.374 nan 8.370 nan 0.000 0.500 232 I N -1.043 119.589 120.570 0.102 0.000 3.376 232 I HA 0.121 4.286 4.170 -0.008 0.000 0.326 232 I C 1.350 177.578 176.117 0.185 0.000 1.538 232 I CA -0.630 60.777 61.300 0.178 0.000 0.989 232 I CB -0.019 38.044 38.000 0.105 0.000 1.413 232 I HN 0.049 nan 8.210 nan 0.000 0.547 233 S N -0.380 115.392 115.700 0.120 0.000 2.400 233 S HA -0.180 4.285 4.470 -0.008 0.000 0.232 233 S C 1.297 175.928 174.600 0.052 0.000 1.025 233 S CA 1.545 59.787 58.200 0.070 0.000 0.993 233 S CB -0.489 62.736 63.200 0.042 0.000 0.808 233 S HN 0.502 nan 8.310 nan 0.000 0.478 234 D N 0.684 121.127 120.400 0.073 0.000 2.310 234 D HA 0.145 4.780 4.640 -0.008 0.000 0.212 234 D C -0.424 175.749 176.300 -0.212 0.000 0.965 234 D CA 0.534 54.489 54.000 -0.074 0.000 0.879 234 D CB -0.240 40.479 40.800 -0.135 0.000 0.921 234 D HN 0.430 nan 8.370 nan 0.000 0.510 235 F N 0.795 120.722 119.950 -0.038 0.000 2.385 235 F HA 0.237 4.759 4.527 -0.009 0.000 0.360 235 F C -1.244 174.479 175.800 -0.129 0.000 1.122 235 F CA -2.266 55.702 58.000 -0.053 0.000 1.090 235 F CB 1.739 40.748 39.000 0.016 0.000 1.150 235 F HN -0.194 nan 8.300 nan 0.000 0.472 236 P HA -0.120 nan 4.420 nan 0.000 0.221 236 P C -0.618 176.370 177.300 -0.519 0.000 1.150 236 P CA 1.506 64.309 63.100 -0.495 0.000 0.800 236 P CB 0.233 31.391 31.700 -0.904 0.000 0.787 237 Y N -1.277 119.136 120.300 0.188 0.000 2.602 237 Y HA 0.648 5.193 4.550 -0.007 0.000 0.342 237 Y C -0.108 175.830 175.900 0.064 0.000 1.029 237 Y CA -1.583 56.611 58.100 0.156 0.000 1.080 237 Y CB 0.953 39.539 38.460 0.210 0.000 1.284 237 Y HN -0.339 nan 8.280 nan 0.000 0.485 238 L N 0.988 122.270 121.223 0.099 0.000 2.516 238 L HA 0.669 5.004 4.340 -0.008 0.000 0.267 238 L C -1.110 175.607 176.870 -0.254 0.000 0.957 238 L CA -0.104 54.672 54.840 -0.107 0.000 0.860 238 L CB 2.070 44.107 42.059 -0.038 0.000 1.265 238 L HN 0.696 nan 8.230 nan 0.000 0.403 239 T N 5.723 119.972 114.554 -0.510 0.000 2.807 239 T HA 0.665 5.010 4.350 -0.008 0.000 0.279 239 T C -0.501 174.011 174.700 -0.312 0.000 0.993 239 T CA -0.367 61.425 62.100 -0.514 0.000 0.970 239 T CB 1.220 69.487 68.868 -1.001 0.000 0.950 239 T HN 0.294 nan 8.240 nan 0.000 0.441 240 I N 2.778 123.237 120.570 -0.185 0.000 2.377 240 I HA 0.558 4.723 4.170 -0.008 0.000 0.293 240 I C -0.622 175.470 176.117 -0.040 0.000 0.987 240 I CA -1.133 60.089 61.300 -0.131 0.000 1.185 240 I CB 1.418 39.335 38.000 -0.139 0.000 1.341 240 I HN 0.817 nan 8.210 nan 0.000 0.455 241 W N 5.825 126.963 121.300 -0.269 0.000 3.425 241 W HA 0.590 5.246 4.660 -0.007 0.000 0.318 241 W C -1.449 174.910 176.519 -0.267 0.000 1.201 241 W CA -0.447 56.748 57.345 -0.249 0.000 1.212 241 W CB 1.715 31.015 29.460 -0.267 0.000 1.355 241 W HN 0.490 nan 8.180 nan 0.000 0.515 242 S N 5.319 120.262 115.700 -1.261 0.000 2.536 242 S HA 0.616 5.081 4.470 -0.008 0.000 0.271 242 S C -2.842 170.874 174.600 -1.475 0.000 1.134 242 S CA -1.364 55.920 58.200 -1.527 0.000 0.897 242 S CB 1.671 64.392 63.200 -0.797 0.000 1.094 242 S HN 0.202 nan 8.310 nan 0.000 0.473 243 P HA 0.062 nan 4.420 nan 0.000 0.260 243 P C -0.885 176.247 177.300 -0.279 0.000 1.172 243 P CA 0.355 63.121 63.100 -0.557 0.000 0.760 243 P CB 0.135 31.654 31.700 -0.301 0.000 0.773 244 E N 2.904 123.049 120.200 -0.090 0.000 2.360 244 E HA 0.043 4.388 4.350 -0.008 0.000 0.269 244 E C 0.618 177.178 176.600 -0.067 0.000 1.022 244 E CA 0.153 56.481 56.400 -0.120 0.000 0.887 244 E CB -0.243 29.456 29.700 -0.002 0.000 0.990 244 E HN 0.470 nan 8.360 nan 0.000 0.426 245 H N 0.016 119.056 119.070 -0.050 0.000 2.921 245 H HA -0.207 4.344 4.556 -0.009 0.000 0.281 245 H C -0.323 174.930 175.328 -0.124 0.000 1.165 245 H CA 1.162 57.156 56.048 -0.091 0.000 1.151 245 H CB -1.171 28.567 29.762 -0.040 0.000 1.311 245 H HN 0.397 nan 8.280 nan 0.000 0.361 246 K N 0.237 120.572 120.400 -0.109 0.000 2.352 246 K HA 0.464 4.779 4.320 -0.008 0.000 0.240 246 K C 0.366 176.796 176.600 -0.283 0.000 1.017 246 K CA -0.793 55.448 56.287 -0.077 0.000 0.851 246 K CB 1.526 34.072 32.500 0.077 0.000 1.261 246 K HN -0.039 nan 8.250 nan 0.000 0.451 247 K N 1.125 121.424 120.400 -0.168 0.000 2.847 247 K HA 0.306 4.621 4.320 -0.008 0.000 0.213 247 K C -0.895 175.421 176.600 -0.472 0.000 1.174 247 K CA -0.375 55.711 56.287 -0.335 0.000 1.095 247 K CB 1.235 33.590 32.500 -0.243 0.000 1.581 247 K HN 0.539 nan 8.250 nan 0.000 0.514 248 A N 2.309 124.723 122.820 -0.677 0.000 2.440 248 A HA 0.229 4.544 4.320 -0.008 0.000 0.251 248 A C -1.817 175.251 177.584 -0.859 0.000 1.089 248 A CA -1.069 50.181 52.037 -1.312 0.000 0.779 248 A CB -0.053 18.090 19.000 -1.429 0.000 1.022 248 A HN 0.279 nan 8.150 nan 0.000 0.492 249 P HA 0.238 nan 4.420 nan 0.000 0.228 249 P C -1.000 176.216 177.300 -0.139 0.000 1.764 249 P CA 0.258 63.200 63.100 -0.263 0.000 0.929 249 P CB -0.931 30.727 31.700 -0.070 0.000 1.675 250 F N -1.270 118.444 119.950 -0.393 0.000 2.668 250 F HA 0.698 5.220 4.527 -0.009 0.000 0.309 250 F C -1.772 173.755 175.800 -0.454 0.000 1.117 250 F CA -1.969 55.797 58.000 -0.391 0.000 0.951 250 F CB 1.000 39.691 39.000 -0.515 0.000 1.323 250 F HN -0.318 nan 8.300 nan 0.000 0.451 251 I N 2.372 122.860 120.570 -0.136 0.000 2.499 251 I HA 0.656 4.822 4.170 -0.008 0.000 0.288 251 I C -0.525 175.605 176.117 0.022 0.000 1.048 251 I CA -1.195 59.930 61.300 -0.292 0.000 1.062 251 I CB 1.984 39.640 38.000 -0.573 0.000 1.238 251 I HN 1.017 nan 8.210 nan 0.000 0.426 252 A N 6.185 129.015 122.820 0.017 0.000 2.327 252 A HA 0.773 5.089 4.320 -0.008 0.000 0.283 252 A C -0.551 177.016 177.584 -0.029 0.000 1.127 252 A CA -0.353 51.693 52.037 0.015 0.000 0.810 252 A CB 0.837 19.867 19.000 0.049 0.000 1.066 252 A HN 0.465 nan 8.150 nan 0.000 0.492 253 V N 3.146 123.073 119.914 0.022 0.000 2.419 253 V HA 0.332 4.448 4.120 -0.008 0.000 0.287 253 V C -0.673 175.367 176.094 -0.090 0.000 1.017 253 V CA -0.404 61.888 62.300 -0.013 0.000 0.844 253 V CB 1.119 32.984 31.823 0.069 0.000 1.011 253 V HN 0.971 nan 8.190 nan 0.000 0.429 254 E N 6.020 126.080 120.200 -0.233 0.000 2.186 254 E HA 0.385 4.730 4.350 -0.008 0.000 0.255 254 E C -2.849 173.612 176.600 -0.232 0.000 0.881 254 E CA -2.008 54.227 56.400 -0.276 0.000 0.752 254 E CB 2.358 31.833 29.700 -0.375 0.000 1.176 254 E HN 0.401 nan 8.360 nan 0.000 0.421 255 P HA 0.061 nan 4.420 nan 0.000 0.271 255 P C -1.120 176.305 177.300 0.210 0.000 1.226 255 P CA 0.082 63.077 63.100 -0.176 0.000 0.765 255 P CB 0.276 31.552 31.700 -0.707 0.000 0.835 256 F N 2.134 122.170 119.950 0.143 0.000 2.477 256 F HA 0.231 4.753 4.527 -0.008 0.000 0.335 256 F C 0.590 176.581 175.800 0.317 0.000 1.130 256 F CA -1.398 56.736 58.000 0.222 0.000 0.948 256 F CB 1.298 40.400 39.000 0.169 0.000 1.154 256 F HN 0.185 nan 8.300 nan 0.000 0.439 257 D N 2.388 123.019 120.400 0.385 0.000 2.772 257 D HA 0.517 5.152 4.640 -0.008 0.000 0.273 257 D C 0.218 176.481 176.300 -0.063 0.000 1.233 257 D CA 0.307 54.339 54.000 0.053 0.000 0.984 257 D CB -0.029 40.682 40.800 -0.149 0.000 1.000 257 D HN 0.773 nan 8.370 nan 0.000 0.514 258 G N 0.181 109.000 108.800 0.032 0.000 2.356 258 G HA2 0.290 4.245 3.960 -0.008 0.000 0.300 258 G HA3 0.290 4.245 3.960 -0.008 0.000 0.300 258 G C -1.918 172.903 174.900 -0.131 0.000 1.331 258 G CA -0.902 44.112 45.100 -0.144 0.000 0.905 258 G HN 0.227 nan 8.290 nan 0.000 0.587 259 L N 0.179 121.209 121.223 -0.321 0.000 2.466 259 L HA 0.527 4.863 4.340 -0.008 0.000 0.258 259 L C -2.424 174.220 176.870 -0.375 0.000 0.973 259 L CA -2.017 52.603 54.840 -0.367 0.000 0.826 259 L CB 2.937 44.672 42.059 -0.540 0.000 1.372 259 L HN 0.390 nan 8.230 nan 0.000 0.409 260 P HA 0.017 nan 4.420 nan 0.000 0.269 260 P C -1.006 176.194 177.300 -0.167 0.000 1.217 260 P CA -0.262 62.685 63.100 -0.254 0.000 0.783 260 P CB 0.396 31.971 31.700 -0.208 0.000 0.898 261 D N 0.488 120.860 120.400 -0.046 0.000 2.423 261 D HA -0.021 4.614 4.640 -0.008 0.000 0.238 261 D C 0.342 176.728 176.300 0.144 0.000 1.142 261 D CA 0.381 54.430 54.000 0.082 0.000 0.884 261 D CB 0.322 41.276 40.800 0.257 0.000 1.199 261 D HN 0.310 nan 8.370 nan 0.000 0.438 262 Q N 0.840 120.681 119.800 0.068 0.000 2.296 262 Q HA 0.381 4.716 4.340 -0.008 0.000 0.262 262 Q C -0.708 175.321 176.000 0.047 0.000 0.981 262 Q CA -0.827 55.014 55.803 0.063 0.000 0.905 262 Q CB 0.757 29.512 28.738 0.028 0.000 1.186 262 Q HN 0.489 nan 8.270 nan 0.000 0.399 263 A N 3.409 126.230 122.820 0.003 0.000 2.561 263 A HA 0.468 4.783 4.320 -0.008 0.000 0.234 263 A C 0.735 178.250 177.584 -0.115 0.000 1.055 263 A CA 0.879 52.814 52.037 -0.171 0.000 0.756 263 A CB -0.296 18.604 19.000 -0.165 0.000 0.986 263 A HN 1.120 nan 8.150 nan 0.000 0.505 264 G N 1.047 109.754 108.800 -0.155 0.000 2.292 264 G HA2 0.251 4.206 3.960 -0.008 0.000 0.194 264 G HA3 0.251 4.206 3.960 -0.008 0.000 0.194 264 G C -0.328 174.535 174.900 -0.061 0.000 1.329 264 G CA -0.097 44.953 45.100 -0.083 0.000 1.100 264 G HN 1.376 nan 8.290 nan 0.000 0.470 265 E N 1.053 121.243 120.200 -0.017 0.000 2.371 265 E HA 0.525 4.870 4.350 -0.008 0.000 0.257 265 E C -2.490 174.134 176.600 0.040 0.000 1.134 265 E CA -1.373 55.030 56.400 0.006 0.000 0.919 265 E CB 0.854 30.562 29.700 0.015 0.000 1.025 265 E HN 0.189 nan 8.360 nan 0.000 0.438 266 P HA -0.003 nan 4.420 nan 0.000 0.264 266 P C -0.996 176.389 177.300 0.141 0.000 1.183 266 P CA 0.308 63.475 63.100 0.110 0.000 0.763 266 P CB 0.565 32.314 31.700 0.082 0.000 0.807 267 T N 2.009 116.697 114.554 0.223 0.000 2.837 267 T HA 0.161 4.506 4.350 -0.008 0.000 0.285 267 T C -0.169 174.731 174.700 0.334 0.000 0.984 267 T CA -0.379 61.868 62.100 0.245 0.000 1.049 267 T CB 0.372 69.392 68.868 0.254 0.000 0.947 267 T HN 0.318 nan 8.240 nan 0.000 0.472 268 D N 1.467 122.026 120.400 0.266 0.000 2.382 268 D HA 0.006 4.641 4.640 -0.008 0.000 0.259 268 D C 0.110 176.642 176.300 0.388 0.000 1.224 268 D CA -0.472 53.710 54.000 0.304 0.000 0.894 268 D CB 0.401 41.353 40.800 0.252 0.000 1.127 268 D HN 0.493 nan 8.370 nan 0.000 0.487 269 W N 3.329 124.684 121.300 0.093 0.000 2.525 269 W HA -0.094 4.562 4.660 -0.007 0.000 0.259 269 W C 1.178 177.619 176.519 -0.130 0.000 1.253 269 W CA 0.144 57.456 57.345 -0.056 0.000 1.262 269 W CB -0.785 28.616 29.460 -0.100 0.000 1.122 269 W HN 0.595 nan 8.180 nan 0.000 0.607 270 Y N -0.218 120.257 120.300 0.292 0.000 2.571 270 Y HA -0.077 4.467 4.550 -0.009 0.000 0.294 270 Y C 2.284 178.241 175.900 0.095 0.000 1.141 270 Y CA 1.607 59.804 58.100 0.161 0.000 1.308 270 Y CB -0.823 37.726 38.460 0.148 0.000 1.002 270 Y HN -0.018 nan 8.280 nan 0.000 0.551 271 T N -4.177 110.505 114.554 0.214 0.000 3.058 271 T HA 0.126 4.471 4.350 -0.008 0.000 0.278 271 T C 0.358 175.091 174.700 0.055 0.000 0.974 271 T CA -0.602 61.572 62.100 0.124 0.000 0.893 271 T CB -0.053 68.890 68.868 0.125 0.000 1.138 271 T HN -0.004 nan 8.240 nan 0.000 0.529 272 K N 2.070 122.484 120.400 0.025 0.000 2.472 272 K HA 0.174 4.489 4.320 -0.008 0.000 0.280 272 K C -0.066 176.459 176.600 -0.125 0.000 1.028 272 K CA -0.571 55.676 56.287 -0.067 0.000 1.045 272 K CB 0.182 32.565 32.500 -0.196 0.000 0.902 272 K HN 0.237 nan 8.250 nan 0.000 0.478 273 L N 5.048 126.210 121.223 -0.102 0.000 2.540 273 L HA 0.095 4.430 4.340 -0.008 0.000 0.276 273 L C 1.173 177.946 176.870 -0.162 0.000 1.212 273 L CA 2.142 56.925 54.840 -0.096 0.000 0.893 273 L CB 0.422 42.433 42.059 -0.080 0.000 1.138 273 L HN 1.005 nan 8.230 nan 0.000 0.491 274 G N 2.485 111.228 108.800 -0.094 0.000 2.241 274 G HA2 -0.299 3.656 3.960 -0.008 0.000 0.244 274 G HA3 -0.299 3.656 3.960 -0.008 0.000 0.244 274 G C 0.482 175.242 174.900 -0.234 0.000 0.998 274 G CA 0.160 45.215 45.100 -0.074 0.000 0.621 274 G HN 0.687 nan 8.290 nan 0.000 0.519 275 N N 1.180 119.689 118.700 -0.318 0.000 2.453 275 N HA 0.508 5.243 4.740 -0.008 0.000 0.253 275 N C 0.007 175.292 175.510 -0.376 0.000 1.252 275 N CA 0.784 53.568 53.050 -0.444 0.000 0.917 275 N CB 0.796 39.013 38.487 -0.451 0.000 1.117 275 N HN 0.225 nan 8.380 nan 0.000 0.442 276 T N 0.810 115.020 114.554 -0.574 0.000 2.797 276 T HA 0.380 4.725 4.350 -0.008 0.000 0.279 276 T C -0.321 174.227 174.700 -0.254 0.000 0.991 276 T CA -0.531 61.308 62.100 -0.436 0.000 0.979 276 T CB 0.847 69.350 68.868 -0.609 0.000 0.943 276 T HN 0.233 nan 8.240 nan 0.000 0.444 277 T N 4.426 118.960 114.554 -0.032 0.000 2.743 277 T HA 0.452 4.798 4.350 -0.008 0.000 0.292 277 T C 0.057 174.841 174.700 0.139 0.000 0.972 277 T CA -0.523 61.642 62.100 0.108 0.000 0.967 277 T CB 0.181 69.166 68.868 0.196 0.000 0.926 277 T HN 0.335 nan 8.240 nan 0.000 0.459 278 L N 2.877 124.215 121.223 0.192 0.000 2.292 278 L HA 0.364 4.699 4.340 -0.008 0.000 0.284 278 L C 0.919 177.868 176.870 0.132 0.000 1.065 278 L CA -0.656 54.285 54.840 0.168 0.000 0.806 278 L CB 1.153 43.332 42.059 0.200 0.000 1.175 278 L HN 0.605 nan 8.230 nan 0.000 0.431 279 S N 1.890 117.652 115.700 0.104 0.000 2.569 279 S HA 0.197 4.663 4.470 -0.008 0.000 0.274 279 S C 0.456 175.112 174.600 0.094 0.000 1.353 279 S CA -0.663 57.590 58.200 0.089 0.000 1.023 279 S CB 0.850 64.090 63.200 0.067 0.000 0.876 279 S HN 0.712 nan 8.310 nan 0.000 0.540 280 A N 1.248 124.123 122.820 0.091 0.000 2.566 280 A HA 0.437 4.752 4.320 -0.008 0.000 0.245 280 A C 1.596 179.227 177.584 0.079 0.000 1.056 280 A CA 0.316 52.409 52.037 0.093 0.000 0.757 280 A CB -1.291 17.758 19.000 0.082 0.000 0.979 280 A HN 1.874 nan 8.150 nan 0.000 0.508 281 G N 0.973 109.823 108.800 0.084 0.000 2.184 281 G HA2 0.087 4.042 3.960 -0.008 0.000 0.264 281 G HA3 0.087 4.042 3.960 -0.008 0.000 0.264 281 G C 0.657 175.597 174.900 0.066 0.000 0.975 281 G CA 0.779 45.921 45.100 0.071 0.000 0.642 281 G HN 2.209 nan 8.290 nan 0.000 0.536 282 A N -0.121 122.742 122.820 0.072 0.000 2.287 282 A HA 0.713 5.028 4.320 -0.008 0.000 0.273 282 A C 0.311 177.935 177.584 0.066 0.000 1.091 282 A CA 0.589 52.666 52.037 0.067 0.000 0.817 282 A CB 0.384 19.428 19.000 0.074 0.000 1.069 282 A HN 1.657 nan 8.150 nan 0.000 0.492 283 N N -0.536 118.199 118.700 0.058 0.000 2.321 283 N HA 0.634 5.369 4.740 -0.008 0.000 0.290 283 N C -1.179 174.365 175.510 0.057 0.000 1.212 283 N CA -0.870 52.206 53.050 0.044 0.000 0.767 283 N CB 1.570 40.078 38.487 0.035 0.000 1.494 283 N HN 0.426 nan 8.380 nan 0.000 0.479 284 K N 0.419 120.848 120.400 0.049 0.000 2.345 284 K HA 0.402 4.717 4.320 -0.008 0.000 0.255 284 K C -1.415 175.201 176.600 0.027 0.000 0.934 284 K CA -0.341 55.988 56.287 0.070 0.000 0.801 284 K CB 1.446 34.062 32.500 0.194 0.000 1.137 284 K HN 0.666 nan 8.250 nan 0.000 0.424 285 Q N 3.278 123.082 119.800 0.007 0.000 2.337 285 Q HA 0.591 4.926 4.340 -0.008 0.000 0.266 285 Q C -1.121 174.791 176.000 -0.145 0.000 1.023 285 Q CA -1.069 54.710 55.803 -0.039 0.000 0.829 285 Q CB 1.850 30.616 28.738 0.048 0.000 1.306 285 Q HN 0.402 nan 8.270 nan 0.000 0.449 286 L N 1.077 122.167 121.223 -0.221 0.000 2.422 286 L HA 0.862 5.197 4.340 -0.008 0.000 0.264 286 L C -1.010 175.765 176.870 -0.159 0.000 0.984 286 L CA -0.549 54.150 54.840 -0.235 0.000 0.819 286 L CB 2.176 43.981 42.059 -0.422 0.000 1.330 286 L HN 0.678 nan 8.230 nan 0.000 0.410 287 A N 2.428 125.223 122.820 -0.043 0.000 2.413 287 A HA 1.018 5.333 4.320 -0.008 0.000 0.307 287 A C -1.277 176.474 177.584 0.279 0.000 1.087 287 A CA -0.494 51.571 52.037 0.047 0.000 0.750 287 A CB 1.702 20.694 19.000 -0.013 0.000 1.296 287 A HN 0.694 nan 8.150 nan 0.000 0.423 288 L N -1.594 119.766 121.223 0.229 0.000 2.403 288 L HA 0.868 5.203 4.340 -0.008 0.000 0.253 288 L C -0.820 176.107 176.870 0.094 0.000 1.045 288 L CA -0.773 54.180 54.840 0.189 0.000 0.845 288 L CB 1.680 43.844 42.059 0.176 0.000 1.447 288 L HN 0.564 nan 8.230 nan 0.000 0.411 289 K N 0.502 120.949 120.400 0.078 0.000 2.422 289 K HA 0.759 5.074 4.320 -0.008 0.000 0.251 289 K C -1.600 175.021 176.600 0.035 0.000 0.933 289 K CA -0.965 55.346 56.287 0.041 0.000 0.798 289 K CB 2.894 35.409 32.500 0.026 0.000 1.238 289 K HN 0.455 nan 8.250 nan 0.000 0.428 290 V N 2.787 122.705 119.914 0.006 0.000 2.294 290 V HA 0.138 4.253 4.120 -0.008 0.000 0.272 290 V C -0.268 175.722 176.094 -0.173 0.000 1.027 290 V CA -0.756 61.520 62.300 -0.040 0.000 0.823 290 V CB 0.621 32.465 31.823 0.035 0.000 1.030 290 V HN 0.693 nan 8.190 nan 0.000 0.457 291 E N 5.198 125.297 120.200 -0.168 0.000 2.290 291 E HA 0.376 4.721 4.350 -0.008 0.000 0.277 291 E C -0.835 175.492 176.600 -0.456 0.000 1.035 291 E CA -0.251 55.986 56.400 -0.273 0.000 0.873 291 E CB 1.258 30.893 29.700 -0.108 0.000 1.029 291 E HN 0.535 nan 8.360 nan 0.000 0.419 292 L N 5.186 126.025 121.223 -0.639 0.000 2.283 292 L HA 0.315 4.650 4.340 -0.008 0.000 0.281 292 L C 0.093 176.797 176.870 -0.278 0.000 1.033 292 L CA -0.488 53.973 54.840 -0.632 0.000 0.848 292 L CB 0.098 41.534 42.059 -1.039 0.000 1.226 292 L HN 0.498 nan 8.230 nan 0.000 0.429 293 H N 0.000 119.202 119.070 0.220 0.000 2.539 293 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 293 H CA 0.000 56.215 56.048 0.277 0.000 1.023 293 H CB 0.000 29.843 29.762 0.134 0.000 1.292 293 H HN 0.000 nan 8.280 nan 0.000 0.496