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 1kfl_1_D DATA FIRST_RESID 2 DATA SEQUENCE NYQNDDLRIK EIKELLPPVA LLEKFPATEN AANTVAHARK AIHKILKGND DATA SEQUENCE DRLLVVIGPC SIHDPVAAKE YATRLLALRE ELKDELEIVX RVYFEKPRTT DATA SEQUENCE VGWKGLINDP HXDNSFQIND GLRIARKLLL DINDSGLPAA GEFLDXITPQ DATA SEQUENCE YLADLXSWGA IGARTTESQV HRELASGLSC PVGFKNGTDG TIKVAIDAIN DATA SEQUENCE AAGAPHCFLS VTKWGHSAIV NTSGNGDCHI ILRGGKEPNY SAKHVAEVKE DATA SEQUENCE GLNKAGLPAQ VXIDFSHANS SKQFKKQXDV CADVCQQIAG GEKAIIGVXV DATA SEQUENCE ESHLVEGNQS LESGEPLAYG KSITDACIGW EDTDALLRQL ANAVKARRG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.260 175.510 -0.417 0.000 1.280 2 N CA 0.000 52.892 53.050 -0.263 0.000 0.885 2 N CB 0.000 38.404 38.487 -0.138 0.000 1.341 3 Y N 0.389 120.690 120.300 0.003 0.000 2.457 3 Y HA 0.372 4.919 4.550 -0.006 0.000 0.333 3 Y C 0.917 176.818 175.900 0.002 0.000 1.119 3 Y CA -0.714 57.387 58.100 0.002 0.000 1.143 3 Y CB 1.282 39.743 38.460 0.002 0.000 1.230 3 Y HN 0.381 nan 8.280 nan 0.000 0.469 4 Q N 2.313 122.203 119.800 0.151 0.000 2.352 4 Q HA 0.159 4.496 4.340 -0.006 0.000 0.260 4 Q C 0.034 176.084 176.000 0.083 0.000 0.976 4 Q CA 0.330 56.184 55.803 0.085 0.000 0.881 4 Q CB 0.160 28.936 28.738 0.064 0.000 1.235 4 Q HN 0.668 nan 8.270 nan 0.000 0.419 5 N N 1.787 120.520 118.700 0.055 0.000 2.714 5 N HA -0.246 4.491 4.740 -0.006 0.000 0.250 5 N C -1.410 174.127 175.510 0.045 0.000 1.117 5 N CA 1.492 54.567 53.050 0.042 0.000 0.719 5 N CB -1.042 37.465 38.487 0.032 0.000 1.081 5 N HN 0.685 nan 8.380 nan 0.000 0.557 6 D N 0.136 120.576 120.400 0.066 0.000 2.198 6 D HA 0.373 5.010 4.640 -0.006 0.000 0.247 6 D C 0.044 176.376 176.300 0.053 0.000 1.010 6 D CA -0.240 53.799 54.000 0.066 0.000 0.880 6 D CB 0.660 41.534 40.800 0.123 0.000 1.209 6 D HN -0.005 nan 8.370 nan 0.000 0.451 7 D N 1.953 122.374 120.400 0.036 0.000 2.782 7 D HA -0.187 4.450 4.640 -0.006 0.000 0.231 7 D C 1.389 177.703 176.300 0.024 0.000 1.163 7 D CA 0.455 54.471 54.000 0.028 0.000 0.680 7 D CB -0.763 40.060 40.800 0.037 0.000 1.062 7 D HN 0.491 nan 8.370 nan 0.000 0.425 8 L N -0.920 120.316 121.223 0.022 0.000 2.127 8 L HA -0.158 4.178 4.340 -0.006 0.000 0.211 8 L C 2.012 178.890 176.870 0.014 0.000 1.089 8 L CA 1.294 56.145 54.840 0.018 0.000 0.757 8 L CB -0.241 41.827 42.059 0.016 0.000 0.899 8 L HN 0.065 nan 8.230 nan 0.000 0.434 9 R N -0.094 120.412 120.500 0.010 0.000 2.633 9 R HA 0.291 4.627 4.340 -0.006 0.000 0.348 9 R C -0.473 175.829 176.300 0.003 0.000 1.100 9 R CA -0.231 55.873 56.100 0.006 0.000 1.068 9 R CB 0.753 31.055 30.300 0.004 0.000 1.351 9 R HN 0.097 nan 8.270 nan 0.000 0.575 10 I N 1.336 121.910 120.570 0.006 0.000 2.328 10 I HA 0.150 4.316 4.170 -0.006 0.000 0.287 10 I C 1.139 177.260 176.117 0.006 0.000 1.012 10 I CA -0.253 61.049 61.300 0.003 0.000 1.195 10 I CB 1.614 39.618 38.000 0.007 0.000 1.350 10 I HN 0.005 nan 8.210 nan 0.000 0.464 11 K N 3.669 124.070 120.400 0.002 0.000 2.097 11 K HA -0.035 4.282 4.320 -0.006 0.000 0.205 11 K C 0.554 177.161 176.600 0.012 0.000 1.050 11 K CA 1.109 57.401 56.287 0.009 0.000 0.938 11 K CB 0.558 33.063 32.500 0.008 0.000 0.718 11 K HN 0.675 nan 8.250 nan 0.000 0.442 12 E N -0.540 119.663 120.200 0.004 0.000 2.392 12 E HA 0.268 4.615 4.350 -0.006 0.000 0.281 12 E C -2.016 174.584 176.600 0.000 0.000 1.088 12 E CA -0.532 55.873 56.400 0.009 0.000 0.850 12 E CB 1.323 31.033 29.700 0.017 0.000 1.267 12 E HN 0.044 nan 8.360 nan 0.000 0.438 13 I N 2.901 123.476 120.570 0.008 0.000 2.627 13 I HA 0.443 4.610 4.170 -0.006 0.000 0.288 13 I C -1.972 174.153 176.117 0.013 0.000 1.202 13 I CA -0.338 60.965 61.300 0.004 0.000 1.050 13 I CB 1.102 39.107 38.000 0.008 0.000 1.264 13 I HN 0.598 nan 8.210 nan 0.000 0.429 14 K N 4.606 125.013 120.400 0.010 0.000 2.435 14 K HA 0.653 4.970 4.320 -0.006 0.000 0.251 14 K C -0.945 175.666 176.600 0.018 0.000 0.954 14 K CA -0.927 55.370 56.287 0.018 0.000 0.820 14 K CB 1.825 34.337 32.500 0.021 0.000 1.292 14 K HN 0.270 nan 8.250 nan 0.000 0.436 15 E N 0.760 120.976 120.200 0.026 0.000 2.437 15 E HA 0.060 4.407 4.350 -0.006 0.000 0.263 15 E C -1.039 175.576 176.600 0.025 0.000 1.030 15 E CA -0.031 56.388 56.400 0.031 0.000 0.934 15 E CB 0.340 30.061 29.700 0.035 0.000 0.943 15 E HN 0.416 nan 8.360 nan 0.000 0.444 16 L N 3.453 124.696 121.223 0.034 0.000 2.329 16 L HA 0.350 4.687 4.340 -0.006 0.000 0.279 16 L C -0.881 176.031 176.870 0.070 0.000 1.014 16 L CA -0.451 54.406 54.840 0.029 0.000 0.814 16 L CB 1.175 43.241 42.059 0.013 0.000 1.257 16 L HN 0.542 nan 8.230 nan 0.000 0.424 17 L N 7.080 128.343 121.223 0.067 0.000 2.653 17 L HA 0.031 4.367 4.340 -0.006 0.000 0.288 17 L C -1.737 175.227 176.870 0.157 0.000 1.243 17 L CA -0.841 54.050 54.840 0.086 0.000 0.906 17 L CB 0.011 42.126 42.059 0.093 0.000 1.154 17 L HN 0.526 nan 8.230 nan 0.000 0.498 18 P HA 0.114 nan 4.420 nan 0.000 0.272 18 P C -2.336 174.836 177.300 -0.214 0.000 1.223 18 P CA -1.582 61.457 63.100 -0.100 0.000 0.784 18 P CB 0.543 32.103 31.700 -0.232 0.000 0.923 19 P HA -0.192 nan 4.420 nan 0.000 0.216 19 P C 1.731 178.823 177.300 -0.347 0.000 1.157 19 P CA 1.035 63.697 63.100 -0.730 0.000 0.880 19 P CB -0.254 30.986 31.700 -0.766 0.000 0.791 20 V N -0.372 119.325 119.914 -0.363 0.000 2.453 20 V HA -0.313 3.804 4.120 -0.006 0.000 0.252 20 V C 2.064 177.978 176.094 -0.299 0.000 1.068 20 V CA 2.399 64.468 62.300 -0.386 0.000 1.070 20 V CB -1.365 29.954 31.823 -0.839 0.000 0.664 20 V HN 0.080 nan 8.190 nan 0.000 0.461 21 A N -0.398 122.271 122.820 -0.253 0.000 1.873 21 A HA -0.087 4.229 4.320 -0.006 0.000 0.215 21 A C 2.130 179.664 177.584 -0.083 0.000 1.186 21 A CA 1.774 53.713 52.037 -0.163 0.000 0.616 21 A CB -0.506 18.427 19.000 -0.111 0.000 0.823 21 A HN 0.469 nan 8.150 nan 0.000 0.442 22 L N -0.428 120.795 121.223 -0.000 0.000 2.027 22 L HA -0.117 4.220 4.340 -0.006 0.000 0.206 22 L C 2.602 179.534 176.870 0.104 0.000 1.074 22 L CA 1.519 56.438 54.840 0.130 0.000 0.745 22 L CB -1.530 40.672 42.059 0.238 0.000 0.898 22 L HN 0.390 nan 8.230 nan 0.000 0.433 23 L N -0.668 120.566 121.223 0.017 0.000 2.042 23 L HA -0.208 4.129 4.340 -0.006 0.000 0.210 23 L C 2.655 179.521 176.870 -0.007 0.000 1.076 23 L CA 1.115 55.966 54.840 0.018 0.000 0.749 23 L CB -0.452 41.593 42.059 -0.023 0.000 0.893 23 L HN 0.283 nan 8.230 nan 0.000 0.432 24 E N 0.099 120.257 120.200 -0.071 0.000 2.106 24 E HA -0.235 4.111 4.350 -0.006 0.000 0.192 24 E C 2.098 178.622 176.600 -0.128 0.000 0.984 24 E CA 1.069 57.414 56.400 -0.092 0.000 0.806 24 E CB 0.007 29.630 29.700 -0.129 0.000 0.750 24 E HN 0.421 nan 8.360 nan 0.000 0.458 25 K N -0.384 119.894 120.400 -0.203 0.000 2.116 25 K HA -0.019 4.298 4.320 -0.006 0.000 0.203 25 K C 0.223 176.500 176.600 -0.538 0.000 1.052 25 K CA 0.579 56.604 56.287 -0.438 0.000 0.952 25 K CB 0.206 32.312 32.500 -0.656 0.000 0.729 25 K HN -0.060 nan 8.250 nan 0.000 0.446 26 F N 2.986 122.933 119.950 -0.004 0.000 2.449 26 F HA 0.346 4.870 4.527 -0.005 0.000 0.329 26 F C -2.277 173.528 175.800 0.008 0.000 1.245 26 F CA -2.424 55.580 58.000 0.007 0.000 1.193 26 F CB 1.214 40.223 39.000 0.015 0.000 1.425 26 F HN -0.032 nan 8.300 nan 0.000 0.544 27 P HA 0.205 nan 4.420 nan 0.000 0.277 27 P C -0.427 176.930 177.300 0.093 0.000 1.240 27 P CA -0.273 62.880 63.100 0.088 0.000 0.798 27 P CB 1.422 33.148 31.700 0.043 0.000 0.979 28 A N 2.497 125.359 122.820 0.071 0.000 2.492 28 A HA 0.358 4.675 4.320 -0.006 0.000 0.254 28 A C 1.059 178.671 177.584 0.047 0.000 1.091 28 A CA 0.018 52.091 52.037 0.059 0.000 0.768 28 A CB -0.904 18.122 19.000 0.044 0.000 1.028 28 A HN 0.655 nan 8.150 nan 0.000 0.498 29 T N 0.163 114.746 114.554 0.048 0.000 2.748 29 T HA 0.142 4.489 4.350 -0.006 0.000 0.304 29 T C 1.008 175.723 174.700 0.025 0.000 1.041 29 T CA 0.389 62.512 62.100 0.038 0.000 1.033 29 T CB 0.640 69.532 68.868 0.041 0.000 0.995 29 T HN 0.733 nan 8.240 nan 0.000 0.536 30 E N 0.509 120.722 120.200 0.020 0.000 2.077 30 E HA -0.218 4.128 4.350 -0.006 0.000 0.193 30 E C 1.788 178.389 176.600 0.003 0.000 0.989 30 E CA 1.159 57.566 56.400 0.011 0.000 0.800 30 E CB -0.086 29.623 29.700 0.015 0.000 0.746 30 E HN 0.581 nan 8.360 nan 0.000 0.452 31 N N 0.784 119.492 118.700 0.014 0.000 2.039 31 N HA -0.175 4.562 4.740 -0.006 0.000 0.193 31 N C 1.798 177.310 175.510 0.003 0.000 1.044 31 N CA 1.529 54.588 53.050 0.014 0.000 0.847 31 N CB -0.806 37.698 38.487 0.027 0.000 1.030 31 N HN 0.222 nan 8.380 nan 0.000 0.422 32 A N 1.128 123.957 122.820 0.016 0.000 1.903 32 A HA -0.139 4.177 4.320 -0.006 0.000 0.219 32 A C 2.372 179.955 177.584 -0.001 0.000 1.191 32 A CA 2.560 54.608 52.037 0.019 0.000 0.638 32 A CB -1.081 17.940 19.000 0.034 0.000 0.823 32 A HN 0.376 nan 8.150 nan 0.000 0.451 33 A N -0.301 122.512 122.820 -0.011 0.000 1.933 33 A HA -0.189 4.128 4.320 -0.006 0.000 0.218 33 A C 1.988 179.511 177.584 -0.101 0.000 1.175 33 A CA 1.751 53.769 52.037 -0.032 0.000 0.628 33 A CB -0.581 18.406 19.000 -0.021 0.000 0.814 33 A HN 0.585 nan 8.150 nan 0.000 0.444 34 N N -0.153 118.458 118.700 -0.147 0.000 2.062 34 N HA -0.111 4.626 4.740 -0.006 0.000 0.191 34 N C 1.819 177.106 175.510 -0.371 0.000 1.042 34 N CA 1.982 54.803 53.050 -0.380 0.000 0.845 34 N CB -1.080 37.247 38.487 -0.266 0.000 1.024 34 N HN 0.439 nan 8.380 nan 0.000 0.424 35 T N 1.725 116.208 114.554 -0.117 0.000 2.624 35 T HA -0.152 4.194 4.350 -0.006 0.000 0.266 35 T C 2.117 176.820 174.700 0.005 0.000 1.050 35 T CA 1.651 63.749 62.100 -0.003 0.000 1.163 35 T CB -0.562 68.323 68.868 0.029 0.000 0.861 35 T HN 0.001 nan 8.240 nan 0.000 0.443 36 V N 1.325 121.233 119.914 -0.010 0.000 2.358 36 V HA -0.139 3.977 4.120 -0.006 0.000 0.246 36 V C 2.819 178.926 176.094 0.021 0.000 1.047 36 V CA 1.653 63.968 62.300 0.026 0.000 1.035 36 V CB -1.209 30.633 31.823 0.031 0.000 0.658 36 V HN 0.575 nan 8.190 nan 0.000 0.452 37 A N -0.739 122.048 122.820 -0.054 0.000 1.877 37 A HA -0.251 4.066 4.320 -0.006 0.000 0.216 37 A C 2.006 179.638 177.584 0.080 0.000 1.186 37 A CA 2.092 54.113 52.037 -0.027 0.000 0.620 37 A CB -0.881 18.055 19.000 -0.107 0.000 0.822 37 A HN 0.723 nan 8.150 nan 0.000 0.443 38 H N -0.775 118.329 119.070 0.056 0.000 2.293 38 H HA -0.006 4.546 4.556 -0.006 0.000 0.300 38 H C 2.494 177.863 175.328 0.069 0.000 1.082 38 H CA 0.804 56.887 56.048 0.057 0.000 1.308 38 H CB -0.033 29.758 29.762 0.048 0.000 1.375 38 H HN 0.552 nan 8.280 nan 0.000 0.495 39 A N 1.179 124.118 122.820 0.197 0.000 2.019 39 A HA -0.156 4.161 4.320 -0.006 0.000 0.219 39 A C 2.222 179.901 177.584 0.157 0.000 1.164 39 A CA 1.200 53.328 52.037 0.151 0.000 0.644 39 A CB -0.275 18.802 19.000 0.127 0.000 0.805 39 A HN 0.338 nan 8.150 nan 0.000 0.449 40 R N -0.655 119.938 120.500 0.154 0.000 2.093 40 R HA -0.037 4.300 4.340 -0.006 0.000 0.224 40 R C 2.288 178.693 176.300 0.175 0.000 1.101 40 R CA 1.335 57.532 56.100 0.161 0.000 0.979 40 R CB -0.203 30.169 30.300 0.121 0.000 0.877 40 R HN 0.572 nan 8.270 nan 0.000 0.441 41 K N 0.907 121.406 120.400 0.166 0.000 2.057 41 K HA -0.087 4.230 4.320 -0.006 0.000 0.206 41 K C 2.056 178.771 176.600 0.192 0.000 1.050 41 K CA 1.295 57.690 56.287 0.179 0.000 0.935 41 K CB -0.063 32.533 32.500 0.160 0.000 0.715 41 K HN 0.119 nan 8.250 nan 0.000 0.439 42 A N 1.491 124.400 122.820 0.149 0.000 1.883 42 A HA -0.161 4.156 4.320 -0.006 0.000 0.217 42 A C 2.085 179.734 177.584 0.109 0.000 1.186 42 A CA 1.636 53.737 52.037 0.107 0.000 0.624 42 A CB -0.639 18.413 19.000 0.085 0.000 0.822 42 A HN 0.364 nan 8.150 nan 0.000 0.444 43 I N -1.255 119.401 120.570 0.144 0.000 2.493 43 I HA -0.238 3.929 4.170 -0.006 0.000 0.254 43 I C 2.432 178.658 176.117 0.182 0.000 1.160 43 I CA 1.588 62.981 61.300 0.156 0.000 1.445 43 I CB -0.384 37.755 38.000 0.233 0.000 1.086 43 I HN 0.582 nan 8.210 nan 0.000 0.433 44 H N 1.578 120.716 119.070 0.113 0.000 2.357 44 H HA -0.126 4.427 4.556 -0.006 0.000 0.301 44 H C 2.131 177.506 175.328 0.078 0.000 1.082 44 H CA 1.768 57.877 56.048 0.102 0.000 1.342 44 H CB 0.085 29.900 29.762 0.089 0.000 1.389 44 H HN 0.107 nan 8.280 nan 0.000 0.511 45 K N -0.069 120.302 120.400 -0.049 0.000 2.057 45 K HA -0.095 4.222 4.320 -0.006 0.000 0.207 45 K C 2.360 178.906 176.600 -0.091 0.000 1.049 45 K CA 1.629 57.848 56.287 -0.114 0.000 0.931 45 K CB -0.095 32.400 32.500 -0.009 0.000 0.714 45 K HN 0.314 nan 8.250 nan 0.000 0.440 46 I N 1.251 121.801 120.570 -0.034 0.000 2.208 46 I HA -0.298 3.869 4.170 -0.006 0.000 0.245 46 I C 2.069 178.163 176.117 -0.038 0.000 1.097 46 I CA 1.308 62.590 61.300 -0.029 0.000 1.363 46 I CB -0.218 37.771 38.000 -0.017 0.000 1.051 46 I HN 0.153 nan 8.210 nan 0.000 0.413 47 L N 0.291 121.498 121.223 -0.026 0.000 2.376 47 L HA -0.147 4.190 4.340 -0.006 0.000 0.219 47 L C 2.272 179.114 176.870 -0.048 0.000 1.133 47 L CA 0.911 55.750 54.840 -0.001 0.000 0.816 47 L CB -0.399 41.715 42.059 0.091 0.000 0.933 47 L HN 0.209 nan 8.230 nan 0.000 0.449 48 K N 0.381 120.694 120.400 -0.145 0.000 2.404 48 K HA 0.078 4.394 4.320 -0.006 0.000 0.194 48 K C 1.001 177.556 176.600 -0.075 0.000 1.023 48 K CA 0.593 56.790 56.287 -0.149 0.000 1.094 48 K CB 0.294 32.608 32.500 -0.311 0.000 0.841 48 K HN 0.218 nan 8.250 nan 0.000 0.523 49 G N 1.303 110.068 108.800 -0.057 0.000 2.182 49 G HA2 -0.253 3.704 3.960 -0.006 0.000 0.248 49 G HA3 -0.253 3.704 3.960 -0.006 0.000 0.248 49 G C -0.274 174.608 174.900 -0.031 0.000 1.042 49 G CA 0.279 45.359 45.100 -0.032 0.000 0.775 49 G HN 0.567 nan 8.290 nan 0.000 0.501 50 N N 0.067 118.741 118.700 -0.042 0.000 2.291 50 N HA 0.241 4.978 4.740 -0.006 0.000 0.244 50 N C -1.008 174.489 175.510 -0.021 0.000 1.216 50 N CA -0.181 52.852 53.050 -0.028 0.000 0.879 50 N CB 0.806 39.274 38.487 -0.031 0.000 1.167 50 N HN 0.277 nan 8.380 nan 0.000 0.515 51 D N 0.812 121.199 120.400 -0.022 0.000 2.591 51 D HA 0.013 4.650 4.640 -0.006 0.000 0.222 51 D C -0.449 175.841 176.300 -0.017 0.000 1.360 51 D CA -0.516 53.475 54.000 -0.016 0.000 0.967 51 D CB 1.141 41.933 40.800 -0.014 0.000 1.456 51 D HN 0.132 nan 8.370 nan 0.000 0.588 52 D N 1.709 122.101 120.400 -0.013 0.000 2.378 52 D HA -0.033 4.603 4.640 -0.006 0.000 0.227 52 D C 0.446 176.736 176.300 -0.016 0.000 1.012 52 D CA 0.350 54.342 54.000 -0.013 0.000 0.905 52 D CB 0.114 40.909 40.800 -0.009 0.000 0.895 52 D HN 0.119 nan 8.370 nan 0.000 0.532 53 R N -0.450 120.038 120.500 -0.019 0.000 2.649 53 R HA 0.443 4.780 4.340 -0.006 0.000 0.270 53 R C -0.589 175.690 176.300 -0.035 0.000 1.105 53 R CA -0.901 55.185 56.100 -0.024 0.000 1.193 53 R CB 0.584 30.872 30.300 -0.021 0.000 1.120 53 R HN 0.135 nan 8.270 nan 0.000 0.561 54 L N 1.932 123.128 121.223 -0.045 0.000 2.322 54 L HA 0.302 4.639 4.340 -0.006 0.000 0.281 54 L C -1.211 175.603 176.870 -0.094 0.000 1.014 54 L CA -0.767 54.033 54.840 -0.066 0.000 0.815 54 L CB 1.479 43.503 42.059 -0.059 0.000 1.247 54 L HN 0.372 nan 8.230 nan 0.000 0.421 55 L N 6.473 127.618 121.223 -0.129 0.000 2.360 55 L HA 0.463 4.799 4.340 -0.006 0.000 0.276 55 L C -0.908 175.823 176.870 -0.230 0.000 1.121 55 L CA 0.318 55.052 54.840 -0.176 0.000 0.845 55 L CB 0.946 42.872 42.059 -0.222 0.000 1.143 55 L HN 0.408 nan 8.230 nan 0.000 0.452 56 V N 6.544 126.327 119.914 -0.218 0.000 2.349 56 V HA 0.293 4.410 4.120 -0.006 0.000 0.284 56 V C -0.215 175.722 176.094 -0.261 0.000 1.014 56 V CA -0.691 61.463 62.300 -0.243 0.000 0.826 56 V CB 1.508 33.225 31.823 -0.177 0.000 1.009 56 V HN 0.496 nan 8.190 nan 0.000 0.431 57 V N 7.102 126.805 119.914 -0.352 0.000 2.322 57 V HA 0.427 4.543 4.120 -0.006 0.000 0.258 57 V C -0.049 175.901 176.094 -0.240 0.000 1.074 57 V CA 0.014 62.116 62.300 -0.331 0.000 0.909 57 V CB 0.912 32.421 31.823 -0.524 0.000 1.090 57 V HN 0.734 nan 8.190 nan 0.000 0.486 58 I N 3.791 124.273 120.570 -0.148 0.000 2.569 58 I HA 0.949 5.116 4.170 -0.006 0.000 0.296 58 I C 0.232 176.325 176.117 -0.041 0.000 1.028 58 I CA 0.061 61.302 61.300 -0.098 0.000 1.082 58 I CB 1.985 39.955 38.000 -0.050 0.000 1.264 58 I HN 0.692 nan 8.210 nan 0.000 0.429 59 G N 5.303 114.029 108.800 -0.124 0.000 2.336 59 G HA2 0.184 4.141 3.960 -0.006 0.000 0.300 59 G HA3 0.184 4.141 3.960 -0.006 0.000 0.300 59 G C -3.314 171.313 174.900 -0.456 0.000 1.375 59 G CA -0.931 43.960 45.100 -0.348 0.000 0.885 59 G HN 0.359 nan 8.290 nan 0.000 0.599 60 P HA 0.104 nan 4.420 nan 0.000 0.266 60 P C 1.346 178.470 177.300 -0.294 0.000 1.186 60 P CA 0.096 62.888 63.100 -0.512 0.000 0.767 60 P CB 0.756 32.034 31.700 -0.703 0.000 0.820 61 C N 2.306 121.513 119.300 -0.155 0.000 2.413 61 C HA -0.050 4.407 4.460 -0.006 0.000 0.276 61 C C 0.962 175.911 174.990 -0.069 0.000 1.236 61 C CA 1.779 60.731 59.018 -0.111 0.000 1.735 61 C CB -1.365 26.360 27.740 -0.024 0.000 2.031 61 C HN 0.752 nan 8.230 nan 0.000 0.474 62 S N -0.848 114.866 115.700 0.024 0.000 2.537 62 S HA 0.655 5.122 4.470 -0.006 0.000 0.270 62 S C -1.095 173.621 174.600 0.194 0.000 1.142 62 S CA -0.748 57.530 58.200 0.129 0.000 0.870 62 S CB 0.879 64.239 63.200 0.267 0.000 1.112 62 S HN 0.364 nan 8.310 nan 0.000 0.466 63 I N 4.032 124.714 120.570 0.188 0.000 2.353 63 I HA 0.379 4.546 4.170 -0.006 0.000 0.293 63 I C 1.023 177.456 176.117 0.527 0.000 0.992 63 I CA -0.677 60.769 61.300 0.244 0.000 1.268 63 I CB 1.086 39.126 38.000 0.066 0.000 1.387 63 I HN 0.985 nan 8.210 nan 0.000 0.478 64 H N 2.896 122.123 119.070 0.262 0.000 3.360 64 H HA 0.262 4.815 4.556 -0.006 0.000 0.262 64 H C -0.799 174.599 175.328 0.117 0.000 1.149 64 H CA -0.247 55.931 56.048 0.217 0.000 1.181 64 H CB 0.594 30.196 29.762 -0.267 0.000 1.564 64 H HN 0.576 nan 8.280 nan 0.000 0.565 65 D N 1.403 121.598 120.400 -0.341 0.000 2.479 65 D HA 0.289 4.926 4.640 -0.006 0.000 0.246 65 D C -2.182 174.077 176.300 -0.068 0.000 1.336 65 D CA -1.861 51.995 54.000 -0.240 0.000 0.967 65 D CB 2.449 43.007 40.800 -0.404 0.000 1.275 65 D HN -0.184 nan 8.370 nan 0.000 0.577 66 P HA -0.174 nan 4.420 nan 0.000 0.216 66 P C 1.468 178.797 177.300 0.047 0.000 1.150 66 P CA 0.620 63.746 63.100 0.042 0.000 0.843 66 P CB 0.373 32.100 31.700 0.045 0.000 0.787 67 V N 0.207 120.159 119.914 0.062 0.000 2.237 67 V HA -0.284 3.832 4.120 -0.006 0.000 0.245 67 V C 2.464 178.657 176.094 0.165 0.000 1.046 67 V CA 2.443 64.811 62.300 0.114 0.000 1.007 67 V CB -1.722 30.187 31.823 0.144 0.000 0.638 67 V HN 0.113 nan 8.190 nan 0.000 0.445 68 A N -0.049 122.864 122.820 0.154 0.000 1.877 68 A HA -0.128 4.188 4.320 -0.006 0.000 0.216 68 A C 2.414 180.023 177.584 0.041 0.000 1.186 68 A CA 2.163 54.187 52.037 -0.022 0.000 0.620 68 A CB -0.956 17.811 19.000 -0.388 0.000 0.822 68 A HN 0.620 nan 8.150 nan 0.000 0.443 69 A N -0.424 122.410 122.820 0.022 0.000 2.024 69 A HA -0.194 4.123 4.320 -0.006 0.000 0.220 69 A C 2.075 179.693 177.584 0.056 0.000 1.164 69 A CA 1.929 53.968 52.037 0.002 0.000 0.643 69 A CB -0.380 18.613 19.000 -0.013 0.000 0.806 69 A HN 0.586 nan 8.150 nan 0.000 0.451 70 K N -1.072 119.365 120.400 0.062 0.000 2.262 70 K HA 0.002 4.319 4.320 -0.006 0.000 0.200 70 K C 1.986 178.612 176.600 0.043 0.000 1.049 70 K CA 0.820 57.140 56.287 0.054 0.000 0.979 70 K CB 0.061 32.589 32.500 0.046 0.000 0.773 70 K HN 0.656 nan 8.250 nan 0.000 0.474 71 E N 0.457 120.693 120.200 0.059 0.000 2.046 71 E HA -0.189 4.158 4.350 -0.006 0.000 0.190 71 E C 1.804 178.357 176.600 -0.078 0.000 0.982 71 E CA 0.819 57.227 56.400 0.012 0.000 0.800 71 E CB -0.068 29.685 29.700 0.088 0.000 0.756 71 E HN 0.261 nan 8.360 nan 0.000 0.449 72 Y N 1.052 121.261 120.300 -0.152 0.000 2.081 72 Y HA -0.320 4.226 4.550 -0.007 0.000 0.280 72 Y C 2.140 177.923 175.900 -0.195 0.000 1.163 72 Y CA 2.243 60.211 58.100 -0.221 0.000 1.135 72 Y CB -0.495 37.870 38.460 -0.158 0.000 0.970 72 Y HN 0.142 nan 8.280 nan 0.000 0.498 73 A N -0.620 122.277 122.820 0.129 0.000 1.917 73 A HA -0.248 4.068 4.320 -0.006 0.000 0.219 73 A C 2.211 179.762 177.584 -0.055 0.000 1.182 73 A CA 2.452 54.534 52.037 0.075 0.000 0.633 73 A CB -1.443 17.607 19.000 0.084 0.000 0.819 73 A HN 0.555 nan 8.150 nan 0.000 0.448 74 T N -0.406 114.094 114.554 -0.090 0.000 2.720 74 T HA -0.164 4.182 4.350 -0.006 0.000 0.268 74 T C 2.060 176.657 174.700 -0.172 0.000 1.037 74 T CA 1.672 63.710 62.100 -0.104 0.000 1.144 74 T CB -0.232 68.578 68.868 -0.096 0.000 0.864 74 T HN 0.548 nan 8.240 nan 0.000 0.444 75 R N 0.212 120.497 120.500 -0.359 0.000 2.062 75 R HA 0.053 4.390 4.340 -0.006 0.000 0.231 75 R C 2.409 178.583 176.300 -0.210 0.000 1.136 75 R CA 0.958 56.757 56.100 -0.502 0.000 0.948 75 R CB -0.744 28.745 30.300 -1.352 0.000 0.845 75 R HN 0.202 nan 8.270 nan 0.000 0.430 76 L N 1.415 122.493 121.223 -0.242 0.000 2.127 76 L HA -0.148 4.189 4.340 -0.006 0.000 0.211 76 L C 2.020 178.925 176.870 0.060 0.000 1.089 76 L CA 1.369 56.253 54.840 0.075 0.000 0.757 76 L CB -0.444 41.630 42.059 0.025 0.000 0.899 76 L HN 0.151 nan 8.230 nan 0.000 0.434 77 L N -0.627 120.598 121.223 0.005 0.000 2.141 77 L HA -0.005 4.331 4.340 -0.006 0.000 0.209 77 L C 2.420 179.305 176.870 0.026 0.000 1.094 77 L CA 1.854 56.706 54.840 0.019 0.000 0.763 77 L CB -0.969 41.093 42.059 0.006 0.000 0.908 77 L HN 0.242 nan 8.230 nan 0.000 0.437 78 A N -0.273 122.562 122.820 0.024 0.000 1.855 78 A HA -0.143 4.173 4.320 -0.006 0.000 0.215 78 A C 2.232 179.848 177.584 0.052 0.000 1.191 78 A CA 1.909 53.967 52.037 0.035 0.000 0.613 78 A CB -0.914 18.108 19.000 0.037 0.000 0.829 78 A HN 0.463 nan 8.150 nan 0.000 0.442 79 L N -0.874 120.400 121.223 0.086 0.000 2.042 79 L HA -0.226 4.111 4.340 -0.006 0.000 0.210 79 L C 2.790 179.680 176.870 0.033 0.000 1.076 79 L CA 1.879 56.757 54.840 0.063 0.000 0.749 79 L CB -0.556 41.547 42.059 0.073 0.000 0.893 79 L HN 0.530 nan 8.230 nan 0.000 0.432 80 R N 0.220 120.743 120.500 0.038 0.000 2.103 80 R HA -0.206 4.131 4.340 -0.006 0.000 0.242 80 R C 2.168 178.480 176.300 0.019 0.000 1.142 80 R CA 1.601 57.715 56.100 0.024 0.000 0.960 80 R CB -0.045 30.274 30.300 0.031 0.000 0.858 80 R HN 0.287 nan 8.270 nan 0.000 0.439 81 E N 0.329 120.542 120.200 0.023 0.000 2.107 81 E HA -0.170 4.177 4.350 -0.006 0.000 0.191 81 E C 1.725 178.333 176.600 0.014 0.000 0.982 81 E CA 0.955 57.366 56.400 0.019 0.000 0.809 81 E CB -0.070 29.642 29.700 0.020 0.000 0.756 81 E HN 0.521 nan 8.360 nan 0.000 0.459 82 E N 0.545 120.754 120.200 0.015 0.000 2.006 82 E HA -0.090 4.257 4.350 -0.006 0.000 0.192 82 E C 1.613 178.214 176.600 0.003 0.000 0.993 82 E CA 0.662 57.068 56.400 0.010 0.000 0.808 82 E CB 0.044 29.753 29.700 0.014 0.000 0.764 82 E HN 0.141 nan 8.360 nan 0.000 0.449 83 L N 1.774 122.997 121.223 -0.001 0.000 2.660 83 L HA 0.071 4.408 4.340 -0.006 0.000 0.238 83 L C 1.911 178.775 176.870 -0.009 0.000 1.161 83 L CA 0.089 54.923 54.840 -0.009 0.000 0.937 83 L CB -0.460 41.587 42.059 -0.018 0.000 1.122 83 L HN 0.116 nan 8.230 nan 0.000 0.435 84 K N -0.733 119.665 120.400 -0.003 0.000 2.519 84 K HA -0.163 4.154 4.320 -0.006 0.000 0.196 84 K C 0.390 176.987 176.600 -0.005 0.000 1.041 84 K CA 1.561 57.846 56.287 -0.002 0.000 0.954 84 K CB -0.077 32.426 32.500 0.004 0.000 0.774 84 K HN 0.313 nan 8.250 nan 0.000 0.480 85 D N 0.259 120.655 120.400 -0.007 0.000 2.355 85 D HA -0.020 4.616 4.640 -0.006 0.000 0.206 85 D C 1.146 177.439 176.300 -0.011 0.000 1.010 85 D CA 0.411 54.407 54.000 -0.008 0.000 0.875 85 D CB 0.436 41.233 40.800 -0.006 0.000 0.966 85 D HN 0.246 nan 8.370 nan 0.000 0.512 86 E N -0.232 119.959 120.200 -0.014 0.000 2.244 86 E HA 0.256 4.603 4.350 -0.006 0.000 0.196 86 E C 0.188 176.774 176.600 -0.024 0.000 0.939 86 E CA 0.438 56.828 56.400 -0.017 0.000 0.884 86 E CB 0.590 30.279 29.700 -0.017 0.000 0.850 86 E HN 0.173 nan 8.360 nan 0.000 0.481 87 L N -0.076 121.131 121.223 -0.026 0.000 2.301 87 L HA 0.572 4.909 4.340 -0.006 0.000 0.264 87 L C -0.434 176.417 176.870 -0.031 0.000 1.016 87 L CA -1.102 53.716 54.840 -0.037 0.000 0.821 87 L CB 1.706 43.737 42.059 -0.046 0.000 1.346 87 L HN -0.210 nan 8.230 nan 0.000 0.429 88 E N 1.782 121.957 120.200 -0.042 0.000 2.489 88 E HA 0.405 4.752 4.350 -0.006 0.000 0.232 88 E C -1.077 175.494 176.600 -0.048 0.000 0.990 88 E CA -0.204 56.178 56.400 -0.030 0.000 0.768 88 E CB 0.370 30.055 29.700 -0.026 0.000 1.270 88 E HN 0.405 nan 8.360 nan 0.000 0.423 89 I N 3.717 124.267 120.570 -0.032 0.000 2.556 89 I HA 0.221 4.387 4.170 -0.006 0.000 0.284 89 I C -0.044 176.062 176.117 -0.018 0.000 1.114 89 I CA -0.312 60.966 61.300 -0.035 0.000 1.418 89 I CB 0.712 38.706 38.000 -0.011 0.000 1.394 89 I HN 0.259 nan 8.210 nan 0.000 0.552 93 V N 6.050 125.956 119.914 -0.013 0.000 2.240 93 V HA 0.389 4.506 4.120 -0.006 0.000 0.265 93 V C -0.874 175.016 176.094 -0.339 0.000 1.073 93 V CA -0.429 61.735 62.300 -0.227 0.000 0.857 93 V CB 0.257 31.952 31.823 -0.213 0.000 1.114 93 V HN 0.450 nan 8.190 nan 0.000 0.469 94 Y N 2.571 122.515 120.300 -0.593 0.000 2.420 94 Y HA 0.551 5.098 4.550 -0.004 0.000 0.334 94 Y C 0.556 176.076 175.900 -0.632 0.000 1.094 94 Y CA -1.549 56.230 58.100 -0.536 0.000 1.126 94 Y CB 1.559 39.875 38.460 -0.239 0.000 1.217 94 Y HN 0.467 nan 8.280 nan 0.000 0.462 95 F N -0.437 119.541 119.950 0.046 0.000 2.694 95 F HA 0.192 4.716 4.527 -0.005 0.000 0.292 95 F C 0.549 176.278 175.800 -0.118 0.000 1.121 95 F CA -0.002 57.989 58.000 -0.015 0.000 1.352 95 F CB 0.849 39.802 39.000 -0.078 0.000 1.107 95 F HN 0.449 nan 8.300 nan 0.000 0.597 96 E N 0.732 120.959 120.200 0.045 0.000 2.392 96 E HA 0.300 4.647 4.350 -0.006 0.000 0.279 96 E C -1.489 175.125 176.600 0.025 0.000 0.964 96 E CA -0.966 55.395 56.400 -0.066 0.000 0.777 96 E CB 2.156 31.768 29.700 -0.146 0.000 1.249 96 E HN -0.024 nan 8.360 nan 0.000 0.449 97 K N 3.803 124.223 120.400 0.033 0.000 2.339 97 K HA 0.443 4.759 4.320 -0.006 0.000 0.264 97 K C -2.566 174.055 176.600 0.034 0.000 0.986 97 K CA -2.076 54.252 56.287 0.069 0.000 0.866 97 K CB 1.352 33.918 32.500 0.111 0.000 1.103 97 K HN 0.264 nan 8.250 nan 0.000 0.441 98 P HA -0.066 nan 4.420 nan 0.000 0.261 98 P C -1.326 175.986 177.300 0.020 0.000 1.183 98 P CA 0.241 63.343 63.100 0.004 0.000 0.761 98 P CB 0.382 32.076 31.700 -0.011 0.000 0.785 99 R N 1.365 121.876 120.500 0.018 0.000 2.513 99 R HA 0.388 4.724 4.340 -0.006 0.000 0.301 99 R C 0.291 176.604 176.300 0.022 0.000 0.968 99 R CA -0.628 55.490 56.100 0.031 0.000 0.872 99 R CB 0.818 31.147 30.300 0.048 0.000 1.177 99 R HN 0.360 nan 8.270 nan 0.000 0.444 100 T N -0.580 113.988 114.554 0.023 0.000 2.896 100 T HA -0.087 4.259 4.350 -0.006 0.000 0.263 100 T C 1.365 176.079 174.700 0.023 0.000 1.050 100 T CA 1.373 63.484 62.100 0.018 0.000 1.140 100 T CB -0.332 68.546 68.868 0.017 0.000 0.877 100 T HN 0.773 nan 8.240 nan 0.000 0.457 101 T N 0.849 115.422 114.554 0.031 0.000 2.889 101 T HA 0.515 4.862 4.350 -0.006 0.000 0.340 101 T C 0.924 175.650 174.700 0.043 0.000 1.145 101 T CA -0.724 61.398 62.100 0.036 0.000 0.986 101 T CB 0.022 68.914 68.868 0.040 0.000 1.461 101 T HN 0.077 nan 8.240 nan 0.000 0.541 102 V N -0.170 119.775 119.914 0.052 0.000 3.700 102 V HA 0.760 4.877 4.120 -0.006 0.000 0.277 102 V C 1.150 177.297 176.094 0.088 0.000 1.067 102 V CA 0.187 62.527 62.300 0.067 0.000 0.897 102 V CB 0.075 31.939 31.823 0.069 0.000 1.231 102 V HN 1.585 nan 8.190 nan 0.000 0.425 103 G N -1.974 106.897 108.800 0.118 0.000 2.357 103 G HA2 0.025 3.982 3.960 -0.006 0.000 0.643 103 G HA3 0.025 3.982 3.960 -0.006 0.000 0.643 103 G C -1.479 173.565 174.900 0.240 0.000 1.358 103 G CA -0.491 44.706 45.100 0.162 0.000 0.986 103 G HN 1.109 nan 8.290 nan 0.000 0.620 104 W N 1.810 123.146 121.300 0.060 0.000 2.295 104 W HA 0.482 5.138 4.660 -0.005 0.000 0.335 104 W C 1.181 177.760 176.519 0.100 0.000 1.351 104 W CA 0.052 57.444 57.345 0.078 0.000 1.273 104 W CB 0.553 30.042 29.460 0.048 0.000 1.214 104 W HN 0.528 nan 8.180 nan 0.000 0.563 105 K N 5.359 125.655 120.400 -0.173 0.000 2.505 105 K HA 0.291 4.608 4.320 -0.006 0.000 0.192 105 K C 0.778 176.963 176.600 -0.691 0.000 1.025 105 K CA 0.644 56.755 56.287 -0.294 0.000 1.086 105 K CB -0.449 32.009 32.500 -0.071 0.000 0.840 105 K HN 0.792 nan 8.250 nan 0.000 0.514 106 G N 0.676 108.434 108.800 -1.737 0.000 2.663 106 G HA2 -0.232 3.725 3.960 -0.006 0.000 0.686 106 G HA3 -0.232 3.725 3.960 -0.006 0.000 0.686 106 G C 0.008 174.232 174.900 -1.128 0.000 1.288 106 G CA -0.640 43.371 45.100 -1.815 0.000 0.836 106 G HN 0.066 nan 8.290 nan 0.000 0.584 107 L N 0.460 121.442 121.223 -0.403 0.000 2.042 107 L HA 0.096 4.433 4.340 -0.006 0.000 0.210 107 L C 2.765 179.577 176.870 -0.096 0.000 1.076 107 L CA 2.535 57.440 54.840 0.109 0.000 0.749 107 L CB -0.622 41.635 42.059 0.331 0.000 0.893 107 L HN 0.653 nan 8.230 nan 0.000 0.432 108 I N -0.701 119.744 120.570 -0.208 0.000 2.162 108 I HA -0.248 3.918 4.170 -0.006 0.000 0.238 108 I C 2.009 178.022 176.117 -0.173 0.000 1.076 108 I CA 1.186 62.337 61.300 -0.250 0.000 1.353 108 I CB -0.457 37.371 38.000 -0.287 0.000 1.063 108 I HN 0.336 nan 8.210 nan 0.000 0.408 109 N N 0.192 118.791 118.700 -0.168 0.000 2.309 109 N HA -0.139 4.598 4.740 -0.006 0.000 0.182 109 N C 0.139 175.698 175.510 0.081 0.000 1.018 109 N CA 1.186 54.185 53.050 -0.085 0.000 0.876 109 N CB -0.059 38.351 38.487 -0.128 0.000 0.972 109 N HN 0.302 nan 8.380 nan 0.000 0.434 110 D N -1.211 119.201 120.400 0.021 0.000 2.823 110 D HA 0.218 4.855 4.640 -0.006 0.000 0.255 110 D C -2.168 174.227 176.300 0.158 0.000 1.257 110 D CA -1.566 52.518 54.000 0.140 0.000 0.803 110 D CB 1.002 41.946 40.800 0.239 0.000 1.384 110 D HN -0.154 nan 8.370 nan 0.000 0.541 111 P HA -0.139 nan 4.420 nan 0.000 0.216 111 P C 0.214 177.458 177.300 -0.094 0.000 1.150 111 P CA 1.253 64.275 63.100 -0.130 0.000 0.843 111 P CB 0.092 31.521 31.700 -0.451 0.000 0.787 115 N N 0.682 119.197 118.700 -0.310 0.000 2.753 115 N HA -0.219 4.518 4.740 -0.006 0.000 0.251 115 N C 1.150 176.092 175.510 -0.947 0.000 1.097 115 N CA 1.291 53.810 53.050 -0.885 0.000 0.786 115 N CB -1.542 36.662 38.487 -0.473 0.000 1.137 115 N HN 0.580 nan 8.380 nan 0.000 0.566 116 S N -0.596 114.837 115.700 -0.445 0.000 2.461 116 S HA -0.002 4.465 4.470 -0.006 0.000 0.228 116 S C 0.688 175.261 174.600 -0.046 0.000 1.005 116 S CA 0.279 58.383 58.200 -0.160 0.000 0.942 116 S CB -0.328 62.892 63.200 0.034 0.000 0.776 116 S HN 0.286 nan 8.310 nan 0.000 0.514 117 F N 1.568 121.572 119.950 0.089 0.000 2.969 117 F HA -0.132 4.391 4.527 -0.006 0.000 0.273 117 F C 0.180 175.996 175.800 0.026 0.000 0.986 117 F CA 0.033 58.055 58.000 0.037 0.000 0.926 117 F CB -2.563 36.449 39.000 0.020 0.000 0.887 117 F HN 0.310 nan 8.300 nan 0.000 0.816 118 Q N 1.190 121.093 119.800 0.172 0.000 3.026 118 Q HA 0.232 4.569 4.340 -0.006 0.000 0.258 118 Q C 1.944 177.965 176.000 0.036 0.000 1.388 118 Q CA 0.033 55.908 55.803 0.120 0.000 1.000 118 Q CB 0.007 28.858 28.738 0.189 0.000 1.634 118 Q HN 0.804 nan 8.270 nan 0.000 0.571 119 I N 0.803 121.392 120.570 0.032 0.000 2.361 119 I HA -0.296 3.870 4.170 -0.006 0.000 0.251 119 I C 1.143 177.215 176.117 -0.075 0.000 1.133 119 I CA 0.970 62.243 61.300 -0.045 0.000 1.413 119 I CB 0.342 38.301 38.000 -0.068 0.000 1.073 119 I HN 0.335 nan 8.210 nan 0.000 0.424 120 N N 0.849 119.530 118.700 -0.031 0.000 2.396 120 N HA -0.167 4.569 4.740 -0.006 0.000 0.180 120 N C 1.321 176.828 175.510 -0.006 0.000 1.028 120 N CA 1.064 54.100 53.050 -0.023 0.000 0.893 120 N CB -0.272 38.221 38.487 0.010 0.000 0.967 120 N HN 0.477 nan 8.380 nan 0.000 0.440 121 D N 0.330 120.730 120.400 0.001 0.000 2.162 121 D HA -0.007 4.630 4.640 -0.006 0.000 0.203 121 D C 1.865 178.126 176.300 -0.063 0.000 0.967 121 D CA 0.556 54.562 54.000 0.010 0.000 0.840 121 D CB -0.018 40.809 40.800 0.046 0.000 0.972 121 D HN 0.232 nan 8.370 nan 0.000 0.482 122 G N 1.414 110.145 108.800 -0.116 0.000 2.480 122 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.216 122 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.216 122 G C 1.859 176.626 174.900 -0.222 0.000 1.200 122 G CA 0.525 45.519 45.100 -0.178 0.000 0.782 122 G HN 0.251 nan 8.290 nan 0.000 0.554 123 L N -0.021 121.082 121.223 -0.200 0.000 2.012 123 L HA -0.136 4.201 4.340 -0.006 0.000 0.210 123 L C 3.234 180.041 176.870 -0.105 0.000 1.073 123 L CA 1.461 56.185 54.840 -0.194 0.000 0.748 123 L CB -0.449 41.503 42.059 -0.179 0.000 0.891 123 L HN 0.181 nan 8.230 nan 0.000 0.431 124 R N 0.159 120.658 120.500 -0.002 0.000 2.070 124 R HA -0.143 4.194 4.340 -0.006 0.000 0.233 124 R C 2.297 178.515 176.300 -0.137 0.000 1.137 124 R CA 1.526 57.696 56.100 0.117 0.000 0.945 124 R CB -0.584 29.866 30.300 0.249 0.000 0.845 124 R HN 0.324 nan 8.270 nan 0.000 0.430 125 I N 0.995 121.499 120.570 -0.111 0.000 2.127 125 I HA -0.310 3.857 4.170 -0.006 0.000 0.241 125 I C 2.770 178.758 176.117 -0.216 0.000 1.075 125 I CA 1.465 62.683 61.300 -0.136 0.000 1.334 125 I CB -0.581 37.371 38.000 -0.080 0.000 1.040 125 I HN 0.211 nan 8.210 nan 0.000 0.405 126 A N 0.687 123.313 122.820 -0.322 0.000 1.859 126 A HA -0.286 4.031 4.320 -0.006 0.000 0.217 126 A C 2.464 179.876 177.584 -0.287 0.000 1.198 126 A CA 2.075 53.806 52.037 -0.510 0.000 0.629 126 A CB -0.815 17.534 19.000 -1.086 0.000 0.830 126 A HN 0.346 nan 8.150 nan 0.000 0.446 127 R N -0.362 119.963 120.500 -0.291 0.000 2.120 127 R HA -0.149 4.187 4.340 -0.006 0.000 0.234 127 R C 2.266 178.313 176.300 -0.423 0.000 1.123 127 R CA 1.825 57.783 56.100 -0.237 0.000 0.975 127 R CB -0.210 30.012 30.300 -0.129 0.000 0.866 127 R HN 0.597 nan 8.270 nan 0.000 0.446 128 K N 0.271 120.232 120.400 -0.731 0.000 2.155 128 K HA -0.127 4.190 4.320 -0.006 0.000 0.203 128 K C 2.040 178.471 176.600 -0.282 0.000 1.052 128 K CA 0.701 56.515 56.287 -0.789 0.000 0.948 128 K CB -0.020 31.942 32.500 -0.896 0.000 0.728 128 K HN 0.093 nan 8.250 nan 0.000 0.448 129 L N 1.604 122.730 121.223 -0.161 0.000 2.005 129 L HA -0.122 4.214 4.340 -0.006 0.000 0.207 129 L C 1.915 178.799 176.870 0.025 0.000 1.072 129 L CA 1.538 56.369 54.840 -0.015 0.000 0.744 129 L CB -0.511 41.599 42.059 0.084 0.000 0.895 129 L HN 0.174 nan 8.230 nan 0.000 0.433 130 L N -1.085 120.173 121.223 0.059 0.000 2.042 130 L HA -0.238 4.099 4.340 -0.006 0.000 0.210 130 L C 2.532 179.425 176.870 0.038 0.000 1.076 130 L CA 1.245 56.134 54.840 0.083 0.000 0.749 130 L CB -0.753 41.381 42.059 0.124 0.000 0.893 130 L HN 0.389 nan 8.230 nan 0.000 0.432 131 L N -0.108 121.111 121.223 -0.007 0.000 2.012 131 L HA -0.254 4.083 4.340 -0.006 0.000 0.210 131 L C 2.110 178.993 176.870 0.021 0.000 1.073 131 L CA 1.963 56.807 54.840 0.008 0.000 0.748 131 L CB -0.762 41.290 42.059 -0.011 0.000 0.891 131 L HN 0.232 nan 8.230 nan 0.000 0.431 132 D N -0.267 120.137 120.400 0.007 0.000 2.097 132 D HA -0.192 4.445 4.640 -0.006 0.000 0.195 132 D C 2.370 178.689 176.300 0.031 0.000 0.989 132 D CA 1.948 55.962 54.000 0.022 0.000 0.827 132 D CB -0.175 40.635 40.800 0.016 0.000 0.966 132 D HN 0.444 nan 8.370 nan 0.000 0.456 133 I N 1.380 121.971 120.570 0.036 0.000 2.091 133 I HA -0.293 3.874 4.170 -0.006 0.000 0.239 133 I C 2.244 178.388 176.117 0.045 0.000 1.061 133 I CA 0.985 62.311 61.300 0.044 0.000 1.317 133 I CB -0.352 37.679 38.000 0.052 0.000 1.031 133 I HN 0.007 nan 8.210 nan 0.000 0.401 134 N N 0.643 119.372 118.700 0.048 0.000 2.104 134 N HA -0.254 4.483 4.740 -0.006 0.000 0.190 134 N C 1.522 177.057 175.510 0.041 0.000 1.024 134 N CA 2.017 55.096 53.050 0.048 0.000 0.853 134 N CB -0.444 38.073 38.487 0.049 0.000 1.008 134 N HN 0.414 nan 8.380 nan 0.000 0.424 135 D N 0.422 120.846 120.400 0.039 0.000 2.182 135 D HA -0.101 4.536 4.640 -0.006 0.000 0.201 135 D C 1.918 178.239 176.300 0.035 0.000 0.986 135 D CA 1.354 55.376 54.000 0.037 0.000 0.847 135 D CB -0.039 40.785 40.800 0.039 0.000 0.942 135 D HN 0.230 nan 8.370 nan 0.000 0.467 136 S N -1.678 114.043 115.700 0.035 0.000 2.515 136 S HA 0.166 4.633 4.470 -0.006 0.000 0.231 136 S C 1.799 176.421 174.600 0.035 0.000 0.987 136 S CA 0.824 59.043 58.200 0.032 0.000 0.936 136 S CB 0.185 63.401 63.200 0.027 0.000 0.766 136 S HN 0.499 nan 8.310 nan 0.000 0.528 137 G N 0.010 108.835 108.800 0.042 0.000 2.192 137 G HA2 -0.150 3.807 3.960 -0.006 0.000 0.193 137 G HA3 -0.150 3.807 3.960 -0.006 0.000 0.193 137 G C -0.348 174.584 174.900 0.053 0.000 0.999 137 G CA -0.060 45.070 45.100 0.050 0.000 0.659 137 G HN 0.683 nan 8.290 nan 0.000 0.503 138 L N 2.359 123.612 121.223 0.050 0.000 2.262 138 L HA 0.722 5.058 4.340 -0.006 0.000 0.288 138 L C -2.072 174.835 176.870 0.061 0.000 1.035 138 L CA -2.435 52.438 54.840 0.055 0.000 0.820 138 L CB 0.931 43.022 42.059 0.054 0.000 1.204 138 L HN -0.120 nan 8.230 nan 0.000 0.424 139 P HA 0.337 nan 4.420 nan 0.000 0.271 139 P C -1.363 175.983 177.300 0.078 0.000 1.233 139 P CA -0.220 62.926 63.100 0.077 0.000 0.789 139 P CB 0.772 32.523 31.700 0.085 0.000 0.951 140 A N 0.762 123.638 122.820 0.092 0.000 2.454 140 A HA 0.800 5.117 4.320 -0.006 0.000 0.302 140 A C -1.260 176.403 177.584 0.130 0.000 1.079 140 A CA -0.606 51.484 52.037 0.089 0.000 0.731 140 A CB 1.545 20.589 19.000 0.074 0.000 1.299 140 A HN 0.481 nan 8.150 nan 0.000 0.413 141 A N 0.513 123.421 122.820 0.148 0.000 2.371 141 A HA 0.900 5.217 4.320 -0.006 0.000 0.311 141 A C 0.101 177.785 177.584 0.168 0.000 1.068 141 A CA 0.044 52.247 52.037 0.278 0.000 0.744 141 A CB 1.425 20.688 19.000 0.439 0.000 1.239 141 A HN 2.071 nan 8.150 nan 0.000 0.435 142 G N 0.009 108.761 108.800 -0.081 0.000 2.798 142 G HA2 0.621 4.578 3.960 -0.006 0.000 0.286 142 G HA3 0.621 4.578 3.960 -0.006 0.000 0.286 142 G C -1.129 173.195 174.900 -0.959 0.000 1.389 142 G CA -0.412 44.370 45.100 -0.529 0.000 0.894 142 G HN 0.859 nan 8.290 nan 0.000 0.488 143 E N -1.007 118.411 120.200 -1.302 0.000 2.263 143 E HA 0.647 4.993 4.350 -0.006 0.000 0.264 143 E C -1.611 174.458 176.600 -0.885 0.000 0.923 143 E CA -0.848 54.923 56.400 -1.048 0.000 0.802 143 E CB 1.864 30.941 29.700 -1.039 0.000 1.228 143 E HN 0.237 nan 8.360 nan 0.000 0.417 144 F N 3.848 123.643 119.950 -0.259 0.000 2.434 144 F HA 0.291 4.815 4.527 -0.005 0.000 0.355 144 F C 0.655 176.413 175.800 -0.071 0.000 1.115 144 F CA -0.666 57.245 58.000 -0.148 0.000 1.010 144 F CB 1.106 40.017 39.000 -0.148 0.000 1.234 144 F HN 0.425 nan 8.300 nan 0.000 0.439 145 L N 1.264 122.564 121.223 0.128 0.000 2.375 145 L HA 0.072 4.409 4.340 -0.006 0.000 0.215 145 L C 0.015 177.025 176.870 0.234 0.000 1.108 145 L CA 0.378 55.289 54.840 0.118 0.000 0.830 145 L CB -0.362 41.716 42.059 0.032 0.000 0.959 145 L HN 0.568 nan 8.230 nan 0.000 0.457 149 T N 2.582 117.209 114.554 0.121 0.000 2.737 149 T HA -0.116 4.230 4.350 -0.006 0.000 0.269 149 T C -0.948 173.878 174.700 0.210 0.000 1.040 149 T CA 1.903 64.103 62.100 0.167 0.000 1.142 149 T CB -1.299 67.653 68.868 0.141 0.000 0.861 149 T HN 0.207 nan 8.240 nan 0.000 0.456 150 P HA -0.153 nan 4.420 nan 0.000 0.218 150 P C 1.785 179.044 177.300 -0.068 0.000 1.154 150 P CA 1.148 64.047 63.100 -0.336 0.000 0.872 150 P CB -0.134 31.194 31.700 -0.620 0.000 0.790 151 Q N -1.914 117.881 119.800 -0.009 0.000 2.197 151 Q HA -0.191 4.146 4.340 -0.006 0.000 0.207 151 Q C 1.932 177.858 176.000 -0.123 0.000 0.984 151 Q CA 1.635 57.384 55.803 -0.090 0.000 0.869 151 Q CB -0.743 27.888 28.738 -0.178 0.000 0.906 151 Q HN 0.492 nan 8.270 nan 0.000 0.426 152 Y N -0.995 119.303 120.300 -0.004 0.000 2.490 152 Y HA 0.048 4.595 4.550 -0.005 0.000 0.285 152 Y C 1.889 177.813 175.900 0.040 0.000 1.117 152 Y CA 0.549 58.656 58.100 0.011 0.000 1.262 152 Y CB 0.364 38.821 38.460 -0.004 0.000 1.043 152 Y HN -0.019 nan 8.280 nan 0.000 0.553 153 L N -2.683 118.680 121.223 0.234 0.000 3.017 153 L HA 0.351 4.688 4.340 -0.006 0.000 0.265 153 L C 2.256 179.266 176.870 0.233 0.000 1.128 153 L CA 0.520 55.493 54.840 0.221 0.000 0.984 153 L CB -0.448 41.766 42.059 0.259 0.000 1.464 153 L HN -0.063 nan 8.230 nan 0.000 0.556 154 A N 1.627 124.581 122.820 0.223 0.000 2.009 154 A HA -0.299 4.018 4.320 -0.006 0.000 0.222 154 A C 1.870 179.542 177.584 0.146 0.000 1.175 154 A CA 2.369 54.532 52.037 0.211 0.000 0.651 154 A CB -0.732 18.250 19.000 -0.029 0.000 0.815 154 A HN 0.671 nan 8.150 nan 0.000 0.459 155 D N -0.963 119.495 120.400 0.097 0.000 2.378 155 D HA 0.008 4.645 4.640 -0.006 0.000 0.222 155 D C 0.795 177.146 176.300 0.085 0.000 0.980 155 D CA 0.426 54.470 54.000 0.074 0.000 0.907 155 D CB -0.178 40.653 40.800 0.052 0.000 0.899 155 D HN 0.493 nan 8.370 nan 0.000 0.527 159 W N 0.795 122.126 121.300 0.051 0.000 3.479 159 W HA 0.609 5.266 4.660 -0.005 0.000 0.304 159 W C -1.024 175.488 176.519 -0.012 0.000 1.243 159 W CA -0.089 57.281 57.345 0.042 0.000 1.202 159 W CB 0.878 30.371 29.460 0.055 0.000 1.346 159 W HN 0.204 nan 8.180 nan 0.000 0.539 160 G N 1.599 109.880 108.800 -0.866 0.000 2.619 160 G HA2 0.846 4.803 3.960 -0.006 0.000 0.296 160 G HA3 0.846 4.803 3.960 -0.006 0.000 0.296 160 G C -1.977 172.084 174.900 -1.398 0.000 1.334 160 G CA -0.444 44.142 45.100 -0.857 0.000 0.934 160 G HN 1.050 nan 8.290 nan 0.000 0.476 161 A N 0.757 123.032 122.820 -0.908 0.000 2.393 161 A HA 0.694 5.011 4.320 -0.006 0.000 0.306 161 A C -0.830 176.494 177.584 -0.435 0.000 1.050 161 A CA -0.566 51.064 52.037 -0.679 0.000 0.724 161 A CB 1.258 20.126 19.000 -0.220 0.000 1.248 161 A HN 0.535 nan 8.150 nan 0.000 0.424 162 I N 3.213 123.515 120.570 -0.447 0.000 2.291 162 I HA 0.252 4.418 4.170 -0.006 0.000 0.290 162 I C 1.287 177.320 176.117 -0.139 0.000 1.050 162 I CA 0.078 61.207 61.300 -0.286 0.000 1.245 162 I CB 0.238 38.023 38.000 -0.359 0.000 1.405 162 I HN 0.824 nan 8.210 nan 0.000 0.478 163 G N 4.344 113.075 108.800 -0.114 0.000 2.720 163 G HA2 0.181 4.137 3.960 -0.006 0.000 0.237 163 G HA3 0.181 4.137 3.960 -0.006 0.000 0.237 163 G C 1.087 175.959 174.900 -0.048 0.000 1.239 163 G CA 0.280 45.339 45.100 -0.069 0.000 0.847 163 G HN 0.763 nan 8.290 nan 0.000 0.593 164 A N 0.770 123.568 122.820 -0.036 0.000 1.883 164 A HA -0.133 4.183 4.320 -0.006 0.000 0.217 164 A C 2.432 179.994 177.584 -0.036 0.000 1.186 164 A CA 1.772 53.797 52.037 -0.020 0.000 0.624 164 A CB -0.339 18.649 19.000 -0.020 0.000 0.822 164 A HN 0.699 nan 8.150 nan 0.000 0.444 165 R N -0.710 119.755 120.500 -0.058 0.000 2.237 165 R HA -0.062 4.274 4.340 -0.006 0.000 0.219 165 R C 1.618 177.851 176.300 -0.112 0.000 1.080 165 R CA 1.556 57.615 56.100 -0.069 0.000 0.995 165 R CB -0.323 29.937 30.300 -0.066 0.000 0.875 165 R HN 0.761 nan 8.270 nan 0.000 0.462 166 T N -5.208 109.250 114.554 -0.160 0.000 2.975 166 T HA 0.094 4.441 4.350 -0.006 0.000 0.257 166 T C 1.620 176.250 174.700 -0.117 0.000 1.003 166 T CA -0.055 61.879 62.100 -0.276 0.000 0.932 166 T CB 0.414 68.857 68.868 -0.707 0.000 1.087 166 T HN -0.131 nan 8.240 nan 0.000 0.512 167 T N 2.395 116.945 114.554 -0.006 0.000 2.802 167 T HA -0.127 4.220 4.350 -0.006 0.000 0.269 167 T C 1.514 176.219 174.700 0.008 0.000 1.062 167 T CA 1.817 63.985 62.100 0.114 0.000 1.133 167 T CB -0.255 68.684 68.868 0.117 0.000 0.852 167 T HN 0.631 nan 8.240 nan 0.000 0.485 168 E N 0.513 120.698 120.200 -0.025 0.000 2.472 168 E HA 0.115 4.462 4.350 -0.006 0.000 0.196 168 E C 0.532 177.116 176.600 -0.026 0.000 1.033 168 E CA -0.226 56.148 56.400 -0.043 0.000 0.886 168 E CB 0.243 29.921 29.700 -0.037 0.000 0.944 168 E HN 0.210 nan 8.360 nan 0.000 0.492 169 S N 0.798 116.499 115.700 0.001 0.000 2.488 169 S HA -0.020 4.447 4.470 -0.006 0.000 0.278 169 S C 0.868 175.499 174.600 0.051 0.000 1.259 169 S CA -0.331 57.904 58.200 0.058 0.000 1.061 169 S CB 1.212 64.511 63.200 0.164 0.000 0.910 169 S HN 0.211 nan 8.310 nan 0.000 0.491 170 Q N 4.355 124.156 119.800 0.001 0.000 2.096 170 Q HA -0.087 4.250 4.340 -0.006 0.000 0.204 170 Q C 1.817 177.759 176.000 -0.097 0.000 0.982 170 Q CA 2.170 57.936 55.803 -0.061 0.000 0.850 170 Q CB -0.608 28.095 28.738 -0.058 0.000 0.901 170 Q HN 0.734 nan 8.270 nan 0.000 0.422 171 V N -0.000 119.871 119.914 -0.071 0.000 2.332 171 V HA -0.285 3.832 4.120 -0.006 0.000 0.248 171 V C 1.834 177.739 176.094 -0.315 0.000 1.055 171 V CA 2.333 64.522 62.300 -0.186 0.000 1.038 171 V CB -0.814 30.888 31.823 -0.203 0.000 0.651 171 V HN 0.467 nan 8.190 nan 0.000 0.450 172 H N -0.271 118.709 119.070 -0.149 0.000 2.457 172 H HA 0.004 4.557 4.556 -0.005 0.000 0.294 172 H C 2.469 177.747 175.328 -0.083 0.000 1.064 172 H CA 1.173 57.138 56.048 -0.137 0.000 1.330 172 H CB -0.131 29.599 29.762 -0.053 0.000 1.395 172 H HN 0.339 nan 8.280 nan 0.000 0.541 173 R N 0.541 121.064 120.500 0.039 0.000 2.062 173 R HA -0.084 4.252 4.340 -0.006 0.000 0.229 173 R C 2.010 178.235 176.300 -0.126 0.000 1.128 173 R CA 1.362 57.482 56.100 0.032 0.000 0.960 173 R CB -0.036 30.191 30.300 -0.122 0.000 0.855 173 R HN 0.475 nan 8.270 nan 0.000 0.432 174 E N 0.857 120.871 120.200 -0.310 0.000 2.070 174 E HA -0.245 4.102 4.350 -0.006 0.000 0.197 174 E C 1.989 178.361 176.600 -0.379 0.000 1.004 174 E CA 1.353 57.554 56.400 -0.331 0.000 0.805 174 E CB -0.255 29.298 29.700 -0.245 0.000 0.744 174 E HN 0.110 nan 8.360 nan 0.000 0.451 175 L N 1.151 121.916 121.223 -0.764 0.000 2.043 175 L HA -0.175 4.162 4.340 -0.006 0.000 0.212 175 L C 2.200 178.830 176.870 -0.400 0.000 1.075 175 L CA 2.236 56.453 54.840 -1.038 0.000 0.752 175 L CB -0.696 40.813 42.059 -0.918 0.000 0.891 175 L HN 0.052 nan 8.230 nan 0.000 0.432 176 A N -0.685 122.013 122.820 -0.205 0.000 1.972 176 A HA -0.171 4.146 4.320 -0.006 0.000 0.219 176 A C 2.385 179.965 177.584 -0.006 0.000 1.169 176 A CA 1.661 53.642 52.037 -0.094 0.000 0.635 176 A CB -1.102 17.901 19.000 0.005 0.000 0.810 176 A HN 0.715 nan 8.150 nan 0.000 0.446 177 S N -1.232 114.499 115.700 0.051 0.000 2.603 177 S HA 0.190 4.657 4.470 -0.006 0.000 0.229 177 S C 1.401 176.071 174.600 0.117 0.000 0.972 177 S CA 0.984 59.262 58.200 0.131 0.000 0.935 177 S CB -0.234 63.128 63.200 0.271 0.000 0.769 177 S HN 0.653 nan 8.310 nan 0.000 0.536 178 G N 0.343 109.199 108.800 0.093 0.000 3.079 178 G HA2 0.388 4.345 3.960 -0.006 0.000 0.233 178 G HA3 0.388 4.345 3.960 -0.006 0.000 0.233 178 G C 0.231 175.158 174.900 0.044 0.000 1.062 178 G CA -0.492 44.685 45.100 0.129 0.000 0.809 178 G HN 0.425 nan 8.290 nan 0.000 0.535 179 L N 1.393 122.601 121.223 -0.026 0.000 2.461 179 L HA 0.153 4.490 4.340 -0.006 0.000 0.272 179 L C 1.233 178.091 176.870 -0.020 0.000 1.197 179 L CA -0.272 54.529 54.840 -0.065 0.000 0.836 179 L CB 1.342 43.337 42.059 -0.107 0.000 1.105 179 L HN -0.019 nan 8.230 nan 0.000 0.477 180 S N 0.280 115.974 115.700 -0.011 0.000 2.671 180 S HA 0.066 4.533 4.470 -0.006 0.000 0.220 180 S C 0.096 174.710 174.600 0.025 0.000 0.951 180 S CA -0.429 57.776 58.200 0.009 0.000 0.932 180 S CB -0.435 62.772 63.200 0.012 0.000 0.777 180 S HN 0.758 nan 8.310 nan 0.000 0.508 181 C N -0.608 118.705 119.300 0.022 0.000 3.044 181 C HA 0.773 5.230 4.460 -0.006 0.000 0.315 181 C C -3.229 171.756 174.990 -0.008 0.000 1.320 181 C CA -3.035 56.005 59.018 0.037 0.000 1.582 181 C CB 0.744 28.521 27.740 0.062 0.000 2.039 181 C HN 0.017 nan 8.230 nan 0.000 0.466 182 P HA 0.358 nan 4.420 nan 0.000 0.268 182 P C -0.764 176.341 177.300 -0.325 0.000 1.205 182 P CA 0.086 63.191 63.100 0.009 0.000 0.771 182 P CB 0.541 32.394 31.700 0.253 0.000 0.858 183 V N 2.607 122.303 119.914 -0.364 0.000 2.680 183 V HA 0.730 4.847 4.120 -0.006 0.000 0.309 183 V C 0.563 176.185 176.094 -0.786 0.000 1.052 183 V CA -0.475 61.414 62.300 -0.684 0.000 0.908 183 V CB 2.105 33.587 31.823 -0.568 0.000 1.001 183 V HN 0.698 nan 8.190 nan 0.000 0.431 184 G N 2.634 110.840 108.800 -0.990 0.000 2.574 184 G HA2 0.652 4.609 3.960 -0.006 0.000 0.306 184 G HA3 0.652 4.609 3.960 -0.006 0.000 0.306 184 G C -1.168 173.444 174.900 -0.480 0.000 1.334 184 G CA -0.319 44.352 45.100 -0.716 0.000 0.954 184 G HN 0.390 nan 8.290 nan 0.000 0.500 185 F N 1.836 121.686 119.950 -0.167 0.000 2.411 185 F HA 0.376 4.899 4.527 -0.006 0.000 0.350 185 F C 1.105 176.902 175.800 -0.005 0.000 1.114 185 F CA -0.451 57.502 58.000 -0.078 0.000 1.135 185 F CB 1.682 40.645 39.000 -0.062 0.000 1.120 185 F HN 0.102 nan 8.300 nan 0.000 0.495 186 K N 3.441 123.936 120.400 0.157 0.000 2.154 186 K HA 0.165 4.482 4.320 -0.006 0.000 0.264 186 K C 0.125 176.787 176.600 0.102 0.000 1.008 186 K CA -0.761 55.596 56.287 0.117 0.000 0.937 186 K CB 0.652 33.186 32.500 0.058 0.000 1.002 186 K HN 0.691 nan 8.250 nan 0.000 0.469 187 N N 0.214 118.963 118.700 0.080 0.000 2.444 187 N HA 0.015 4.751 4.740 -0.006 0.000 0.255 187 N C 0.357 175.884 175.510 0.028 0.000 1.255 187 N CA -0.444 52.637 53.050 0.051 0.000 0.933 187 N CB 0.353 38.864 38.487 0.041 0.000 1.143 187 N HN 0.552 nan 8.380 nan 0.000 0.453 188 G N -0.109 108.699 108.800 0.014 0.000 2.825 188 G HA2 -0.048 3.909 3.960 -0.006 0.000 0.241 188 G HA3 -0.048 3.909 3.960 -0.006 0.000 0.241 188 G C 0.864 175.766 174.900 0.003 0.000 1.239 188 G CA -0.064 45.038 45.100 0.003 0.000 0.859 188 G HN 0.655 nan 8.290 nan 0.000 0.598 189 T N 0.676 115.230 114.554 -0.001 0.000 2.684 189 T HA -0.170 4.177 4.350 -0.006 0.000 0.267 189 T C 2.030 176.733 174.700 0.005 0.000 1.036 189 T CA 2.039 64.141 62.100 0.003 0.000 1.148 189 T CB -0.334 68.535 68.868 0.002 0.000 0.863 189 T HN 0.779 nan 8.240 nan 0.000 0.436 190 D N 0.298 120.699 120.400 0.001 0.000 2.371 190 D HA 0.196 4.832 4.640 -0.006 0.000 0.221 190 D C 1.454 177.748 176.300 -0.009 0.000 0.986 190 D CA 0.891 54.890 54.000 -0.001 0.000 0.899 190 D CB -0.566 40.233 40.800 -0.001 0.000 0.902 190 D HN 0.532 nan 8.370 nan 0.000 0.530 191 G N -1.026 107.769 108.800 -0.010 0.000 2.211 191 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.201 191 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.201 191 G C 0.422 175.312 174.900 -0.017 0.000 0.997 191 G CA -0.034 45.052 45.100 -0.024 0.000 0.652 191 G HN 0.396 nan 8.290 nan 0.000 0.500 192 T N 2.147 116.696 114.554 -0.008 0.000 2.849 192 T HA 0.221 4.567 4.350 -0.006 0.000 0.289 192 T C 1.728 176.429 174.700 0.002 0.000 1.010 192 T CA 0.554 62.651 62.100 -0.004 0.000 1.161 192 T CB 0.812 69.677 68.868 -0.005 0.000 0.989 192 T HN 0.172 nan 8.240 nan 0.000 0.523 193 I N 2.359 122.932 120.570 0.005 0.000 2.927 193 I HA 0.062 4.229 4.170 -0.006 0.000 0.268 193 I C 2.252 178.372 176.117 0.005 0.000 1.153 193 I CA 0.670 61.979 61.300 0.014 0.000 1.459 193 I CB -0.775 37.240 38.000 0.024 0.000 1.149 193 I HN 0.492 nan 8.210 nan 0.000 0.443 194 K N 1.975 122.374 120.400 -0.002 0.000 2.059 194 K HA -0.192 4.124 4.320 -0.006 0.000 0.212 194 K C 2.098 178.677 176.600 -0.035 0.000 1.050 194 K CA 2.164 58.442 56.287 -0.014 0.000 0.927 194 K CB -0.808 31.684 32.500 -0.013 0.000 0.714 194 K HN 0.291 nan 8.250 nan 0.000 0.447 195 V N -1.704 118.189 119.914 -0.036 0.000 2.380 195 V HA -0.217 3.899 4.120 -0.006 0.000 0.251 195 V C 2.121 178.155 176.094 -0.100 0.000 1.063 195 V CA 2.173 64.437 62.300 -0.060 0.000 1.055 195 V CB -1.404 30.394 31.823 -0.041 0.000 0.657 195 V HN 0.287 nan 8.190 nan 0.000 0.455 196 A N 0.038 122.822 122.820 -0.061 0.000 2.067 196 A HA 0.175 4.492 4.320 -0.006 0.000 0.217 196 A C 2.166 179.677 177.584 -0.121 0.000 1.156 196 A CA 1.506 53.499 52.037 -0.074 0.000 0.683 196 A CB -0.514 18.516 19.000 0.050 0.000 0.808 196 A HN 0.589 nan 8.150 nan 0.000 0.455 197 I N -0.330 120.196 120.570 -0.073 0.000 2.277 197 I HA -0.154 4.012 4.170 -0.006 0.000 0.243 197 I C 1.701 177.754 176.117 -0.107 0.000 1.094 197 I CA 1.079 62.345 61.300 -0.056 0.000 1.393 197 I CB -0.371 37.619 38.000 -0.017 0.000 1.078 197 I HN 0.219 nan 8.210 nan 0.000 0.417 198 D N 1.462 121.792 120.400 -0.117 0.000 2.123 198 D HA -0.180 4.456 4.640 -0.006 0.000 0.196 198 D C 2.243 178.409 176.300 -0.222 0.000 0.992 198 D CA 1.621 55.545 54.000 -0.125 0.000 0.833 198 D CB -0.209 40.530 40.800 -0.102 0.000 0.954 198 D HN 0.336 nan 8.370 nan 0.000 0.455 199 A N 1.444 124.032 122.820 -0.387 0.000 1.873 199 A HA -0.206 4.111 4.320 -0.006 0.000 0.218 199 A C 2.433 179.583 177.584 -0.722 0.000 1.193 199 A CA 1.315 52.893 52.037 -0.765 0.000 0.629 199 A CB -0.935 17.198 19.000 -1.445 0.000 0.826 199 A HN 0.212 nan 8.150 nan 0.000 0.447 200 I N -0.047 120.202 120.570 -0.535 0.000 2.151 200 I HA -0.335 3.832 4.170 -0.006 0.000 0.243 200 I C 2.261 178.346 176.117 -0.053 0.000 1.080 200 I CA 1.605 62.813 61.300 -0.153 0.000 1.339 200 I CB -0.664 37.337 38.000 0.001 0.000 1.039 200 I HN 0.374 nan 8.210 nan 0.000 0.409 201 N N 0.995 119.654 118.700 -0.068 0.000 2.142 201 N HA -0.114 4.622 4.740 -0.006 0.000 0.186 201 N C 1.933 177.452 175.510 0.014 0.000 1.023 201 N CA 1.643 54.686 53.050 -0.012 0.000 0.852 201 N CB -0.291 38.187 38.487 -0.014 0.000 0.998 201 N HN 0.374 nan 8.380 nan 0.000 0.424 202 A N 1.237 124.047 122.820 -0.016 0.000 1.858 202 A HA -0.004 4.313 4.320 -0.006 0.000 0.216 202 A C 2.288 179.976 177.584 0.175 0.000 1.190 202 A CA 1.974 54.060 52.037 0.081 0.000 0.617 202 A CB -0.972 18.012 19.000 -0.026 0.000 0.827 202 A HN 0.305 nan 8.150 nan 0.000 0.443 203 A N -0.748 122.124 122.820 0.086 0.000 2.186 203 A HA 0.114 4.430 4.320 -0.006 0.000 0.219 203 A C 2.064 179.749 177.584 0.169 0.000 1.159 203 A CA 1.708 53.851 52.037 0.178 0.000 0.680 203 A CB -1.010 18.168 19.000 0.297 0.000 0.787 203 A HN 0.792 nan 8.150 nan 0.000 0.467 204 G N -1.465 107.411 108.800 0.127 0.000 2.777 204 G HA2 0.414 4.371 3.960 -0.006 0.000 0.211 204 G HA3 0.414 4.371 3.960 -0.006 0.000 0.211 204 G C 0.589 175.527 174.900 0.064 0.000 1.149 204 G CA 0.675 45.831 45.100 0.094 0.000 0.785 204 G HN 0.779 nan 8.290 nan 0.000 0.536 205 A N 0.281 123.140 122.820 0.065 0.000 2.269 205 A HA 0.785 5.102 4.320 -0.006 0.000 0.319 205 A C -2.732 174.758 177.584 -0.158 0.000 1.110 205 A CA -1.523 50.472 52.037 -0.070 0.000 0.847 205 A CB 1.194 20.107 19.000 -0.145 0.000 1.161 205 A HN 0.063 nan 8.150 nan 0.000 0.497 206 P HA 0.435 nan 4.420 nan 0.000 0.285 206 P C -0.781 176.297 177.300 -0.370 0.000 1.259 206 P CA 0.224 63.226 63.100 -0.163 0.000 0.794 206 P CB 0.773 32.414 31.700 -0.099 0.000 0.940 207 H N 0.272 119.384 119.070 0.070 0.000 2.941 207 H HA 0.470 5.023 4.556 -0.005 0.000 0.344 207 H C -0.781 174.612 175.328 0.108 0.000 1.235 207 H CA -0.475 55.626 56.048 0.088 0.000 1.149 207 H CB 1.579 31.406 29.762 0.108 0.000 1.885 207 H HN 0.335 nan 8.280 nan 0.000 0.558 208 C N 2.351 121.811 119.300 0.268 0.000 2.408 208 C HA 0.593 5.049 4.460 -0.006 0.000 0.321 208 C C -0.702 174.429 174.990 0.235 0.000 1.245 208 C CA -0.728 58.378 59.018 0.146 0.000 1.523 208 C CB -1.000 26.782 27.740 0.070 0.000 2.178 208 C HN 0.615 nan 8.230 nan 0.000 0.488 209 F N 1.384 121.333 119.950 -0.002 0.000 2.641 209 F HA 0.782 5.306 4.527 -0.005 0.000 0.308 209 F C -1.433 174.345 175.800 -0.037 0.000 1.105 209 F CA -1.343 56.639 58.000 -0.030 0.000 0.964 209 F CB 0.563 39.529 39.000 -0.056 0.000 1.294 209 F HN 0.309 nan 8.300 nan 0.000 0.442 210 L N 2.861 124.128 121.223 0.072 0.000 2.395 210 L HA 0.707 5.043 4.340 -0.006 0.000 0.269 210 L C 0.394 177.283 176.870 0.032 0.000 1.133 210 L CA -0.265 54.559 54.840 -0.028 0.000 0.812 210 L CB 1.266 43.330 42.059 0.009 0.000 1.125 210 L HN 1.016 nan 8.230 nan 0.000 0.452 211 S N 1.366 117.036 115.700 -0.051 0.000 3.636 211 S HA 0.618 5.085 4.470 -0.006 0.000 0.304 211 S C -1.559 173.029 174.600 -0.019 0.000 1.165 211 S CA 0.058 58.263 58.200 0.008 0.000 1.244 211 S CB 1.079 64.295 63.200 0.027 0.000 1.621 211 S HN 0.543 nan 8.310 nan 0.000 0.537 212 V N 1.336 121.238 119.914 -0.020 0.000 2.925 212 V HA 0.856 4.972 4.120 -0.006 0.000 0.311 212 V C 0.166 176.227 176.094 -0.055 0.000 1.104 212 V CA -0.008 62.279 62.300 -0.022 0.000 0.954 212 V CB 0.751 32.574 31.823 -0.000 0.000 1.022 212 V HN 1.225 nan 8.190 nan 0.000 0.427 213 T N 0.310 114.840 114.554 -0.040 0.000 2.802 213 T HA 0.251 4.598 4.350 -0.006 0.000 0.305 213 T C 0.842 175.518 174.700 -0.040 0.000 1.053 213 T CA 0.273 62.354 62.100 -0.033 0.000 1.058 213 T CB 0.562 69.438 68.868 0.014 0.000 0.988 213 T HN 0.799 nan 8.240 nan 0.000 0.539 214 K N 0.098 120.513 120.400 0.024 0.000 2.360 214 K HA 0.040 4.356 4.320 -0.006 0.000 0.201 214 K C 1.461 178.097 176.600 0.059 0.000 1.046 214 K CA 1.204 57.510 56.287 0.031 0.000 0.940 214 K CB -0.221 32.376 32.500 0.161 0.000 0.748 214 K HN 0.757 nan 8.250 nan 0.000 0.465 215 W N -0.361 120.770 121.300 -0.281 0.000 3.256 215 W HA 0.108 4.764 4.660 -0.006 0.000 0.269 215 W C 0.617 176.758 176.519 -0.630 0.000 1.310 215 W CA 0.552 57.666 57.345 -0.386 0.000 1.673 215 W CB 0.424 29.685 29.460 -0.332 0.000 1.115 215 W HN 0.339 nan 8.180 nan 0.000 0.686 216 G N 0.688 109.290 108.800 -0.330 0.000 2.141 216 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.231 216 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.231 216 G C -0.394 174.388 174.900 -0.196 0.000 0.984 216 G CA -0.195 44.745 45.100 -0.266 0.000 0.660 216 G HN 0.496 nan 8.290 nan 0.000 0.525 217 H N 0.152 119.263 119.070 0.069 0.000 2.472 217 H HA 0.634 5.187 4.556 -0.005 0.000 0.338 217 H C 0.711 176.047 175.328 0.014 0.000 1.133 217 H CA -0.168 55.907 56.048 0.044 0.000 1.216 217 H CB 1.610 31.402 29.762 0.051 0.000 1.497 217 H HN 0.257 nan 8.280 nan 0.000 0.500 218 S N 2.208 117.990 115.700 0.136 0.000 2.784 218 S HA 0.244 4.710 4.470 -0.006 0.000 0.322 218 S C -0.026 174.594 174.600 0.033 0.000 1.234 218 S CA -0.061 58.172 58.200 0.057 0.000 1.064 218 S CB -0.516 62.706 63.200 0.037 0.000 0.787 218 S HN 0.735 nan 8.310 nan 0.000 0.506 219 A N 4.701 127.514 122.820 -0.012 0.000 2.566 219 A HA 0.758 5.074 4.320 -0.006 0.000 0.292 219 A C -0.841 176.680 177.584 -0.106 0.000 1.112 219 A CA -0.872 51.134 52.037 -0.052 0.000 0.707 219 A CB 1.276 20.239 19.000 -0.062 0.000 1.302 219 A HN 1.020 nan 8.150 nan 0.000 0.409 220 I N 1.526 122.021 120.570 -0.125 0.000 2.362 220 I HA 0.588 4.754 4.170 -0.006 0.000 0.289 220 I C -1.305 174.666 176.117 -0.244 0.000 0.994 220 I CA -0.781 60.418 61.300 -0.169 0.000 1.158 220 I CB 1.320 39.257 38.000 -0.106 0.000 1.315 220 I HN 0.359 nan 8.210 nan 0.000 0.451 221 V N 7.432 127.085 119.914 -0.434 0.000 2.427 221 V HA 0.403 4.519 4.120 -0.006 0.000 0.286 221 V C -0.120 175.770 176.094 -0.340 0.000 1.034 221 V CA -0.750 61.251 62.300 -0.499 0.000 0.893 221 V CB 1.444 32.685 31.823 -0.970 0.000 0.982 221 V HN 0.657 nan 8.190 nan 0.000 0.452 222 N N 3.055 121.650 118.700 -0.175 0.000 2.469 222 N HA 0.354 5.090 4.740 -0.006 0.000 0.253 222 N C 0.162 175.660 175.510 -0.021 0.000 0.970 222 N CA -0.206 52.804 53.050 -0.067 0.000 0.940 222 N CB 2.129 40.584 38.487 -0.054 0.000 1.128 222 N HN 0.865 nan 8.380 nan 0.000 0.503 223 T N -1.685 112.906 114.554 0.061 0.000 2.824 223 T HA 0.277 4.623 4.350 -0.006 0.000 0.277 223 T C 1.184 175.912 174.700 0.047 0.000 0.975 223 T CA -0.546 61.609 62.100 0.091 0.000 0.966 223 T CB 0.942 69.927 68.868 0.196 0.000 1.054 223 T HN 0.323 nan 8.240 nan 0.000 0.533 224 S N -1.521 114.205 115.700 0.043 0.000 2.650 224 S HA 0.558 5.025 4.470 -0.006 0.000 0.240 224 S C 0.965 175.580 174.600 0.025 0.000 1.007 224 S CA -0.076 58.135 58.200 0.018 0.000 0.984 224 S CB -0.749 62.457 63.200 0.010 0.000 0.910 224 S HN 2.012 nan 8.310 nan 0.000 0.509 225 G N 1.592 110.424 108.800 0.054 0.000 2.777 225 G HA2 -0.074 3.882 3.960 -0.006 0.000 0.686 225 G HA3 -0.074 3.882 3.960 -0.006 0.000 0.686 225 G C -1.077 173.865 174.900 0.070 0.000 1.177 225 G CA -0.624 44.516 45.100 0.067 0.000 0.775 225 G HN 0.522 nan 8.290 nan 0.000 0.613 226 N N 0.758 119.511 118.700 0.089 0.000 2.524 226 N HA 0.555 5.291 4.740 -0.006 0.000 0.261 226 N C 1.141 176.710 175.510 0.098 0.000 0.998 226 N CA 0.330 53.427 53.050 0.080 0.000 0.915 226 N CB 1.271 39.801 38.487 0.070 0.000 1.187 226 N HN 1.074 nan 8.380 nan 0.000 0.507 227 G N 1.298 110.155 108.800 0.095 0.000 2.985 227 G HA2 -0.041 3.915 3.960 -0.006 0.000 0.209 227 G HA3 -0.041 3.915 3.960 -0.006 0.000 0.209 227 G C -0.061 174.931 174.900 0.154 0.000 1.165 227 G CA -0.019 45.152 45.100 0.118 0.000 0.776 227 G HN 0.510 nan 8.290 nan 0.000 0.541 228 D N 0.542 121.034 120.400 0.154 0.000 3.179 228 D HA 0.295 4.932 4.640 -0.006 0.000 0.267 228 D C -0.198 176.204 176.300 0.170 0.000 1.348 228 D CA -0.245 53.873 54.000 0.197 0.000 0.897 228 D CB 0.103 41.034 40.800 0.217 0.000 1.062 228 D HN 0.015 nan 8.370 nan 0.000 0.494 229 C N 0.764 120.168 119.300 0.173 0.000 2.411 229 C HA 0.752 5.209 4.460 -0.006 0.000 0.330 229 C C 0.056 175.191 174.990 0.242 0.000 1.224 229 C CA -0.735 58.373 59.018 0.149 0.000 1.770 229 C CB 0.515 28.407 27.740 0.254 0.000 2.297 229 C HN 0.623 nan 8.230 nan 0.000 0.507 230 H N -0.339 118.870 119.070 0.231 0.000 2.990 230 H HA 0.740 5.293 4.556 -0.006 0.000 0.343 230 H C -1.057 174.420 175.328 0.249 0.000 1.270 230 H CA -0.959 55.219 56.048 0.217 0.000 1.118 230 H CB 0.628 30.511 29.762 0.202 0.000 1.861 230 H HN 0.654 nan 8.280 nan 0.000 0.544 231 I N 0.885 121.711 120.570 0.426 0.000 2.713 231 I HA 0.434 4.601 4.170 -0.006 0.000 0.300 231 I C -0.801 175.567 176.117 0.418 0.000 1.009 231 I CA -0.989 60.509 61.300 0.330 0.000 1.305 231 I CB 0.503 38.633 38.000 0.216 0.000 1.430 231 I HN 0.597 nan 8.210 nan 0.000 0.546 232 I N 7.133 127.877 120.570 0.289 0.000 2.497 232 I HA 0.255 4.421 4.170 -0.006 0.000 0.284 232 I C -1.000 175.226 176.117 0.182 0.000 1.060 232 I CA -0.501 60.961 61.300 0.270 0.000 1.071 232 I CB 1.618 39.782 38.000 0.273 0.000 1.216 232 I HN 0.381 nan 8.210 nan 0.000 0.442 233 L N 7.008 128.331 121.223 0.166 0.000 2.278 233 L HA 0.354 4.691 4.340 -0.006 0.000 0.287 233 L C 0.658 177.615 176.870 0.144 0.000 1.072 233 L CA -0.346 54.574 54.840 0.133 0.000 0.819 233 L CB 0.400 42.539 42.059 0.132 0.000 1.176 233 L HN 0.666 nan 8.230 nan 0.000 0.435 234 R N 1.427 121.996 120.500 0.115 0.000 2.600 234 R HA 0.468 4.805 4.340 -0.006 0.000 0.392 234 R C 0.274 176.643 176.300 0.114 0.000 1.032 234 R CA -0.179 56.000 56.100 0.132 0.000 1.139 234 R CB 0.147 30.502 30.300 0.091 0.000 1.400 234 R HN 0.610 nan 8.270 nan 0.000 0.566 235 G N -0.884 107.960 108.800 0.073 0.000 2.819 235 G HA2 0.092 4.048 3.960 -0.006 0.000 0.682 235 G HA3 0.092 4.048 3.960 -0.006 0.000 0.682 235 G C 0.081 174.986 174.900 0.008 0.000 1.481 235 G CA -0.487 44.628 45.100 0.025 0.000 0.904 235 G HN 0.617 nan 8.290 nan 0.000 0.563 236 G N -0.659 108.127 108.800 -0.024 0.000 3.267 236 G HA2 0.549 4.506 3.960 -0.006 0.000 0.200 236 G HA3 0.549 4.506 3.960 -0.006 0.000 0.200 236 G C 1.032 175.932 174.900 -0.001 0.000 1.603 236 G CA 0.511 45.603 45.100 -0.013 0.000 0.753 236 G HN 0.782 nan 8.290 nan 0.000 0.755 237 K N 0.805 121.201 120.400 -0.007 0.000 2.432 237 K HA 0.093 4.409 4.320 -0.006 0.000 0.196 237 K C -0.124 176.478 176.600 0.003 0.000 1.038 237 K CA 0.776 57.065 56.287 0.003 0.000 0.986 237 K CB 0.168 32.670 32.500 0.002 0.000 0.782 237 K HN 0.487 nan 8.250 nan 0.000 0.485 238 E N 0.154 120.345 120.200 -0.014 0.000 2.321 238 E HA 0.298 4.645 4.350 -0.006 0.000 0.278 238 E C -3.119 173.443 176.600 -0.063 0.000 0.902 238 E CA -3.324 53.065 56.400 -0.019 0.000 0.758 238 E CB 0.739 30.433 29.700 -0.011 0.000 1.213 238 E HN -0.292 nan 8.360 nan 0.000 0.426 239 P HA -0.018 nan 4.420 nan 0.000 0.269 239 P C 0.038 177.172 177.300 -0.276 0.000 1.185 239 P CA 0.540 63.605 63.100 -0.059 0.000 0.769 239 P CB 0.408 32.106 31.700 -0.005 0.000 0.809 240 N N 0.016 118.598 118.700 -0.197 0.000 2.197 240 N HA -0.003 4.734 4.740 -0.006 0.000 0.201 240 N C 1.147 176.645 175.510 -0.020 0.000 1.148 240 N CA 0.003 52.866 53.050 -0.312 0.000 0.883 240 N CB 0.007 38.420 38.487 -0.123 0.000 1.012 240 N HN 0.566 nan 8.380 nan 0.000 0.507 241 Y N 1.428 121.777 120.300 0.082 0.000 2.439 241 Y HA 0.110 4.656 4.550 -0.007 0.000 0.292 241 Y C 1.272 177.240 175.900 0.114 0.000 1.130 241 Y CA -0.433 57.725 58.100 0.097 0.000 1.254 241 Y CB -0.823 37.660 38.460 0.038 0.000 1.000 241 Y HN -0.172 nan 8.280 nan 0.000 0.554 242 S N 1.058 116.638 115.700 -0.200 0.000 2.558 242 S HA 0.209 4.675 4.470 -0.006 0.000 0.288 242 S C 1.540 176.139 174.600 -0.003 0.000 1.318 242 S CA -0.233 57.908 58.200 -0.097 0.000 1.056 242 S CB 1.265 64.332 63.200 -0.220 0.000 0.853 242 S HN 0.674 nan 8.310 nan 0.000 0.505 243 A N 3.003 125.821 122.820 -0.003 0.000 2.131 243 A HA -0.134 4.183 4.320 -0.006 0.000 0.220 243 A C 2.149 179.705 177.584 -0.045 0.000 1.158 243 A CA 1.771 53.808 52.037 0.001 0.000 0.665 243 A CB -0.760 18.239 19.000 -0.001 0.000 0.795 243 A HN 0.992 nan 8.150 nan 0.000 0.460 244 K N -0.799 119.516 120.400 -0.141 0.000 1.985 244 K HA -0.227 4.090 4.320 -0.006 0.000 0.210 244 K C 1.929 178.419 176.600 -0.183 0.000 1.047 244 K CA 1.668 57.823 56.287 -0.221 0.000 0.932 244 K CB -0.425 31.834 32.500 -0.401 0.000 0.716 244 K HN 0.636 nan 8.250 nan 0.000 0.439 245 H N 0.351 119.398 119.070 -0.037 0.000 2.293 245 H HA -0.101 4.451 4.556 -0.006 0.000 0.300 245 H C 2.413 177.744 175.328 0.005 0.000 1.082 245 H CA 1.634 57.670 56.048 -0.021 0.000 1.308 245 H CB -0.635 29.106 29.762 -0.035 0.000 1.375 245 H HN 0.040 nan 8.280 nan 0.000 0.495 246 V N 1.520 121.523 119.914 0.149 0.000 2.370 246 V HA -0.318 3.799 4.120 -0.006 0.000 0.252 246 V C 2.799 178.934 176.094 0.068 0.000 1.068 246 V CA 1.776 64.138 62.300 0.103 0.000 1.061 246 V CB -1.099 30.777 31.823 0.089 0.000 0.656 246 V HN 0.510 nan 8.190 nan 0.000 0.455 247 A N -0.851 121.994 122.820 0.042 0.000 1.929 247 A HA -0.189 4.127 4.320 -0.006 0.000 0.216 247 A C 2.192 179.795 177.584 0.031 0.000 1.176 247 A CA 1.588 53.640 52.037 0.025 0.000 0.628 247 A CB -0.358 18.643 19.000 0.001 0.000 0.816 247 A HN 0.625 nan 8.150 nan 0.000 0.444 248 E N -0.310 119.915 120.200 0.042 0.000 2.047 248 E HA -0.118 4.229 4.350 -0.006 0.000 0.191 248 E C 2.022 178.654 176.600 0.052 0.000 0.987 248 E CA 1.280 57.708 56.400 0.047 0.000 0.799 248 E CB -0.279 29.462 29.700 0.069 0.000 0.752 248 E HN 0.362 nan 8.360 nan 0.000 0.449 249 V N 1.924 121.879 119.914 0.068 0.000 2.287 249 V HA -0.309 3.808 4.120 -0.006 0.000 0.248 249 V C 2.120 178.248 176.094 0.056 0.000 1.053 249 V CA 1.911 64.251 62.300 0.066 0.000 1.027 249 V CB -0.454 31.418 31.823 0.081 0.000 0.646 249 V HN 0.227 nan 8.190 nan 0.000 0.447 250 K N -0.546 119.886 120.400 0.053 0.000 2.152 250 K HA -0.194 4.122 4.320 -0.006 0.000 0.206 250 K C 2.166 178.788 176.600 0.037 0.000 1.048 250 K CA 1.301 57.615 56.287 0.045 0.000 0.933 250 K CB -0.173 32.351 32.500 0.039 0.000 0.721 250 K HN 0.511 nan 8.250 nan 0.000 0.447 251 E N 0.125 120.345 120.200 0.033 0.000 2.046 251 E HA -0.108 4.239 4.350 -0.006 0.000 0.190 251 E C 2.248 178.864 176.600 0.026 0.000 0.982 251 E CA 1.130 57.545 56.400 0.026 0.000 0.800 251 E CB -0.141 29.572 29.700 0.022 0.000 0.756 251 E HN 0.435 nan 8.360 nan 0.000 0.449 252 G N 1.670 110.488 108.800 0.030 0.000 2.446 252 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.217 252 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.217 252 G C 1.734 176.651 174.900 0.028 0.000 1.168 252 G CA 0.614 45.730 45.100 0.027 0.000 0.771 252 G HN 0.121 nan 8.290 nan 0.000 0.551 253 L N 0.233 121.478 121.223 0.037 0.000 2.012 253 L HA -0.133 4.204 4.340 -0.006 0.000 0.210 253 L C 2.714 179.604 176.870 0.033 0.000 1.073 253 L CA 1.538 56.402 54.840 0.040 0.000 0.748 253 L CB -0.662 41.429 42.059 0.054 0.000 0.891 253 L HN 0.301 nan 8.230 nan 0.000 0.431 254 N N -0.182 118.536 118.700 0.031 0.000 2.166 254 N HA -0.174 4.563 4.740 -0.006 0.000 0.186 254 N C 1.664 177.187 175.510 0.021 0.000 1.019 254 N CA 0.864 53.929 53.050 0.026 0.000 0.856 254 N CB 0.027 38.528 38.487 0.023 0.000 0.993 254 N HN 0.350 nan 8.380 nan 0.000 0.426 255 K N 0.525 120.936 120.400 0.019 0.000 2.288 255 K HA 0.038 4.354 4.320 -0.006 0.000 0.201 255 K C 1.047 177.655 176.600 0.014 0.000 1.048 255 K CA 0.610 56.906 56.287 0.015 0.000 0.956 255 K CB 0.207 32.715 32.500 0.014 0.000 0.746 255 K HN 0.119 nan 8.250 nan 0.000 0.461 256 A N 0.768 123.598 122.820 0.016 0.000 2.532 256 A HA 0.333 4.650 4.320 -0.006 0.000 0.273 256 A C 1.094 178.689 177.584 0.018 0.000 1.342 256 A CA 0.336 52.381 52.037 0.014 0.000 0.929 256 A CB -0.421 18.585 19.000 0.010 0.000 1.051 256 A HN 0.346 nan 8.150 nan 0.000 0.521 257 G N -0.696 108.115 108.800 0.020 0.000 2.212 257 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.267 257 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.267 257 G C 0.071 174.989 174.900 0.030 0.000 1.002 257 G CA 0.933 46.047 45.100 0.023 0.000 0.729 257 G HN 0.537 nan 8.290 nan 0.000 0.517 258 L N -0.104 121.140 121.223 0.034 0.000 2.331 258 L HA 0.492 4.829 4.340 -0.006 0.000 0.275 258 L C -2.045 174.853 176.870 0.047 0.000 1.022 258 L CA -2.647 52.220 54.840 0.046 0.000 0.812 258 L CB 1.768 43.858 42.059 0.053 0.000 1.257 258 L HN -0.199 nan 8.230 nan 0.000 0.435 259 P HA -0.011 nan 4.420 nan 0.000 0.264 259 P C -0.684 176.647 177.300 0.052 0.000 1.193 259 P CA -0.155 62.974 63.100 0.048 0.000 0.763 259 P CB 0.605 32.335 31.700 0.050 0.000 0.810 260 A N 4.382 127.227 122.820 0.042 0.000 2.899 260 A HA 0.113 4.430 4.320 -0.006 0.000 0.287 260 A C 0.145 177.756 177.584 0.046 0.000 1.715 260 A CA 0.350 52.414 52.037 0.045 0.000 1.393 260 A CB -0.919 18.102 19.000 0.036 0.000 1.070 260 A HN 0.526 nan 8.150 nan 0.000 0.587 261 Q N 0.001 119.836 119.800 0.059 0.000 2.397 261 Q HA 0.660 4.997 4.340 -0.006 0.000 0.275 261 Q C -0.587 175.453 176.000 0.067 0.000 1.090 261 Q CA -0.737 55.094 55.803 0.048 0.000 0.809 261 Q CB 2.880 31.640 28.738 0.036 0.000 1.362 261 Q HN 0.762 nan 8.270 nan 0.000 0.431 265 D N 5.892 126.408 120.400 0.195 0.000 2.380 265 D HA 0.307 4.943 4.640 -0.006 0.000 0.230 265 D C 0.704 177.197 176.300 0.322 0.000 1.154 265 D CA -0.107 53.994 54.000 0.167 0.000 0.859 265 D CB 0.624 41.532 40.800 0.181 0.000 1.045 265 D HN 0.223 nan 8.370 nan 0.000 0.495 266 F N 1.460 121.408 119.950 -0.004 0.000 2.333 266 F HA -0.037 4.488 4.527 -0.005 0.000 0.300 266 F C 1.829 177.602 175.800 -0.045 0.000 1.083 266 F CA 0.175 58.136 58.000 -0.065 0.000 1.395 266 F CB -0.946 37.994 39.000 -0.100 0.000 1.056 266 F HN 0.244 nan 8.300 nan 0.000 0.529 267 S N -2.239 113.565 115.700 0.172 0.000 2.623 267 S HA 0.423 4.890 4.470 -0.006 0.000 0.278 267 S C 0.080 174.708 174.600 0.046 0.000 1.148 267 S CA 0.099 58.301 58.200 0.005 0.000 1.028 267 S CB 0.291 63.366 63.200 -0.208 0.000 1.145 267 S HN 0.470 nan 8.310 nan 0.000 0.523 268 H N -0.543 118.564 119.070 0.063 0.000 1.452 268 H HA -0.280 4.274 4.556 -0.004 0.000 0.090 268 H C 1.444 176.810 175.328 0.063 0.000 0.836 268 H CA 1.397 57.479 56.048 0.057 0.000 1.901 268 H CB -1.652 28.140 29.762 0.051 0.000 2.257 268 H HN 0.660 nan 8.280 nan 0.000 0.961 269 A N 0.167 123.120 122.820 0.222 0.000 2.015 269 A HA -0.140 4.177 4.320 -0.006 0.000 0.219 269 A C 1.935 179.599 177.584 0.133 0.000 1.163 269 A CA 1.837 53.955 52.037 0.135 0.000 0.646 269 A CB -0.309 18.753 19.000 0.102 0.000 0.806 269 A HN 0.568 nan 8.150 nan 0.000 0.448 270 N N -0.510 118.294 118.700 0.175 0.000 2.409 270 N HA -0.045 4.692 4.740 -0.006 0.000 0.179 270 N C 1.501 177.118 175.510 0.178 0.000 1.032 270 N CA 1.252 54.446 53.050 0.239 0.000 0.898 270 N CB 0.013 38.681 38.487 0.300 0.000 0.971 270 N HN 0.419 nan 8.380 nan 0.000 0.441 271 S N -0.338 115.422 115.700 0.099 0.000 2.540 271 S HA 0.115 4.581 4.470 -0.006 0.000 0.218 271 S C 0.294 174.911 174.600 0.030 0.000 0.977 271 S CA -0.179 58.040 58.200 0.032 0.000 0.918 271 S CB -0.170 63.035 63.200 0.008 0.000 0.806 271 S HN 0.148 nan 8.310 nan 0.000 0.496 272 S N 1.735 117.471 115.700 0.059 0.000 3.533 272 S HA -0.175 4.292 4.470 -0.006 0.000 0.347 272 S C 0.303 174.921 174.600 0.029 0.000 1.101 272 S CA 1.118 59.344 58.200 0.044 0.000 1.009 272 S CB -1.700 61.520 63.200 0.032 0.000 0.916 272 S HN 0.838 nan 8.310 nan 0.000 0.496 273 K N -1.516 118.903 120.400 0.032 0.000 3.088 273 K HA -0.241 4.076 4.320 -0.006 0.000 0.273 273 K C -0.357 176.258 176.600 0.026 0.000 1.111 273 K CA 1.229 57.533 56.287 0.028 0.000 0.803 273 K CB -1.303 31.221 32.500 0.041 0.000 1.226 273 K HN 0.705 nan 8.250 nan 0.000 0.485 274 Q N 0.231 120.030 119.800 -0.002 0.000 2.454 274 Q HA 0.173 4.510 4.340 -0.006 0.000 0.255 274 Q C 0.807 176.749 176.000 -0.097 0.000 1.034 274 Q CA -0.517 55.251 55.803 -0.058 0.000 0.736 274 Q CB 0.375 29.049 28.738 -0.106 0.000 1.210 274 Q HN 0.338 nan 8.270 nan 0.000 0.500 275 F N 1.472 121.398 119.950 -0.040 0.000 2.176 275 F HA -0.286 4.239 4.527 -0.003 0.000 0.301 275 F C 1.667 177.446 175.800 -0.034 0.000 1.071 275 F CA 1.371 59.345 58.000 -0.043 0.000 1.289 275 F CB -0.013 38.965 39.000 -0.036 0.000 1.028 275 F HN 0.246 nan 8.300 nan 0.000 0.494 276 K N 1.118 120.996 120.400 -0.871 0.000 2.155 276 K HA -0.024 4.293 4.320 -0.006 0.000 0.203 276 K C 1.777 178.225 176.600 -0.253 0.000 1.052 276 K CA 1.150 57.092 56.287 -0.575 0.000 0.948 276 K CB -0.333 31.743 32.500 -0.706 0.000 0.728 276 K HN 0.355 nan 8.250 nan 0.000 0.448 277 K N 0.564 120.833 120.400 -0.219 0.000 2.442 277 K HA -0.085 4.232 4.320 -0.006 0.000 0.198 277 K C 0.605 177.114 176.600 -0.151 0.000 1.044 277 K CA 0.526 56.721 56.287 -0.153 0.000 0.948 277 K CB 0.025 32.458 32.500 -0.111 0.000 0.762 277 K HN 0.349 nan 8.250 nan 0.000 0.472 281 V N 1.687 121.228 119.914 -0.621 0.000 2.392 281 V HA -0.263 3.853 4.120 -0.006 0.000 0.249 281 V C 2.670 178.112 176.094 -1.087 0.000 1.059 281 V CA 2.111 63.736 62.300 -1.126 0.000 1.051 281 V CB -0.601 30.474 31.823 -1.247 0.000 0.658 281 V HN 0.475 nan 8.190 nan 0.000 0.455 282 C N 0.320 119.032 119.300 -0.980 0.000 2.413 282 C HA -0.115 4.341 4.460 -0.006 0.000 0.277 282 C C 3.037 177.816 174.990 -0.352 0.000 1.265 282 C CA 0.815 59.399 59.018 -0.723 0.000 1.752 282 C CB -1.253 26.340 27.740 -0.244 0.000 1.998 282 C HN 0.593 nan 8.230 nan 0.000 0.489 283 A N 0.039 122.687 122.820 -0.286 0.000 1.845 283 A HA -0.201 4.116 4.320 -0.006 0.000 0.215 283 A C 2.151 179.656 177.584 -0.132 0.000 1.195 283 A CA 2.092 54.032 52.037 -0.161 0.000 0.616 283 A CB -1.108 17.815 19.000 -0.129 0.000 0.832 283 A HN 0.679 nan 8.150 nan 0.000 0.443 284 D N -0.129 120.183 120.400 -0.147 0.000 2.123 284 D HA -0.129 4.507 4.640 -0.006 0.000 0.196 284 D C 1.959 178.242 176.300 -0.028 0.000 0.992 284 D CA 1.834 55.814 54.000 -0.034 0.000 0.833 284 D CB -0.107 40.765 40.800 0.120 0.000 0.954 284 D HN 0.179 nan 8.370 nan 0.000 0.455 285 V N 0.321 120.160 119.914 -0.124 0.000 2.453 285 V HA -0.206 3.910 4.120 -0.006 0.000 0.247 285 V C 2.934 179.032 176.094 0.007 0.000 1.048 285 V CA 1.237 63.518 62.300 -0.033 0.000 1.049 285 V CB -0.459 31.335 31.823 -0.048 0.000 0.672 285 V HN 0.354 nan 8.190 nan 0.000 0.457 286 C N -0.594 118.691 119.300 -0.026 0.000 2.422 286 C HA -0.170 4.287 4.460 -0.006 0.000 0.279 286 C C 2.820 177.810 174.990 -0.001 0.000 1.305 286 C CA 1.127 60.147 59.018 0.003 0.000 1.757 286 C CB -0.798 26.933 27.740 -0.014 0.000 1.962 286 C HN 0.585 nan 8.230 nan 0.000 0.499 287 Q N 0.926 120.719 119.800 -0.012 0.000 2.002 287 Q HA -0.209 4.128 4.340 -0.006 0.000 0.204 287 Q C 2.313 178.318 176.000 0.008 0.000 0.988 287 Q CA 1.934 57.734 55.803 -0.004 0.000 0.843 287 Q CB -0.295 28.440 28.738 -0.005 0.000 0.908 287 Q HN 0.679 nan 8.270 nan 0.000 0.420 288 Q N -0.421 119.391 119.800 0.020 0.000 2.084 288 Q HA -0.155 4.182 4.340 -0.006 0.000 0.202 288 Q C 2.193 178.208 176.000 0.024 0.000 0.978 288 Q CA 1.493 57.312 55.803 0.026 0.000 0.844 288 Q CB -0.223 28.541 28.738 0.044 0.000 0.898 288 Q HN 0.459 nan 8.270 nan 0.000 0.426 289 I N 1.000 121.587 120.570 0.028 0.000 2.142 289 I HA -0.274 3.893 4.170 -0.006 0.000 0.240 289 I C 2.536 178.661 176.117 0.013 0.000 1.078 289 I CA 1.068 62.383 61.300 0.024 0.000 1.343 289 I CB -0.549 37.469 38.000 0.031 0.000 1.046 289 I HN 0.156 nan 8.210 nan 0.000 0.405 290 A N 1.041 123.867 122.820 0.009 0.000 1.940 290 A HA -0.149 4.168 4.320 -0.006 0.000 0.219 290 A C 2.402 179.988 177.584 0.003 0.000 1.176 290 A CA 1.902 53.941 52.037 0.003 0.000 0.631 290 A CB -1.466 17.534 19.000 -0.000 0.000 0.814 290 A HN 0.501 nan 8.150 nan 0.000 0.446 291 G N -1.619 107.184 108.800 0.005 0.000 2.470 291 G HA2 0.250 4.207 3.960 -0.006 0.000 0.220 291 G HA3 0.250 4.207 3.960 -0.006 0.000 0.220 291 G C 1.164 176.067 174.900 0.005 0.000 1.121 291 G CA 0.904 46.007 45.100 0.004 0.000 0.766 291 G HN 1.774 nan 8.290 nan 0.000 0.553 292 G N -0.666 108.138 108.800 0.007 0.000 2.145 292 G HA2 -0.153 3.804 3.960 -0.006 0.000 0.145 292 G HA3 -0.153 3.804 3.960 -0.006 0.000 0.145 292 G C -0.094 174.811 174.900 0.009 0.000 1.017 292 G CA 0.203 45.307 45.100 0.006 0.000 0.682 292 G HN 0.588 nan 8.290 nan 0.000 0.504 293 E N 0.993 121.201 120.200 0.014 0.000 2.104 293 E HA 0.538 4.885 4.350 -0.006 0.000 0.278 293 E C 1.164 177.774 176.600 0.017 0.000 1.127 293 E CA -0.092 56.319 56.400 0.019 0.000 0.897 293 E CB 0.301 30.018 29.700 0.028 0.000 1.043 293 E HN 0.409 nan 8.360 nan 0.000 0.410 294 K N 3.253 123.661 120.400 0.014 0.000 2.374 294 K HA 0.233 4.550 4.320 -0.006 0.000 0.196 294 K C 1.010 177.616 176.600 0.010 0.000 1.023 294 K CA 0.510 56.802 56.287 0.009 0.000 1.103 294 K CB 0.691 33.194 32.500 0.005 0.000 0.848 294 K HN 0.417 nan 8.250 nan 0.000 0.528 295 A N 0.977 123.809 122.820 0.019 0.000 2.238 295 A HA 0.121 4.438 4.320 -0.006 0.000 0.208 295 A C 0.717 178.315 177.584 0.022 0.000 1.177 295 A CA 0.240 52.291 52.037 0.024 0.000 0.804 295 A CB -0.199 18.822 19.000 0.035 0.000 0.823 295 A HN 0.188 nan 8.150 nan 0.000 0.482 296 I N 2.226 122.808 120.570 0.020 0.000 2.313 296 I HA 0.103 4.270 4.170 -0.006 0.000 0.286 296 I C 1.050 177.156 176.117 -0.019 0.000 1.091 296 I CA -0.311 60.999 61.300 0.016 0.000 1.216 296 I CB 1.044 39.071 38.000 0.045 0.000 1.434 296 I HN 0.376 nan 8.210 nan 0.000 0.487 297 I N 2.166 122.702 120.570 -0.058 0.000 3.684 297 I HA 0.420 4.587 4.170 -0.006 0.000 0.304 297 I C 0.501 176.540 176.117 -0.130 0.000 1.278 297 I CA 0.298 61.544 61.300 -0.089 0.000 1.272 297 I CB -0.556 37.379 38.000 -0.110 0.000 1.029 297 I HN 0.478 nan 8.210 nan 0.000 0.458 298 G N 0.781 109.501 108.800 -0.134 0.000 2.489 298 G HA2 0.525 4.481 3.960 -0.006 0.000 0.291 298 G HA3 0.525 4.481 3.960 -0.006 0.000 0.291 298 G C -1.264 173.536 174.900 -0.167 0.000 1.487 298 G CA 0.052 45.046 45.100 -0.177 0.000 0.795 298 G HN 0.427 nan 8.290 nan 0.000 0.513 302 E N 2.903 123.047 120.200 -0.093 0.000 2.052 302 E HA 0.528 4.874 4.350 -0.006 0.000 0.283 302 E C -0.080 176.488 176.600 -0.053 0.000 1.071 302 E CA -0.022 56.310 56.400 -0.113 0.000 0.851 302 E CB 1.395 31.008 29.700 -0.145 0.000 1.066 302 E HN 0.750 nan 8.360 nan 0.000 0.396 303 S N 3.309 118.982 115.700 -0.046 0.000 2.569 303 S HA 0.470 4.937 4.470 -0.006 0.000 0.280 303 S C -0.960 173.693 174.600 0.088 0.000 1.111 303 S CA -0.838 57.403 58.200 0.069 0.000 0.887 303 S CB 2.255 65.540 63.200 0.142 0.000 1.095 303 S HN 0.499 nan 8.310 nan 0.000 0.476 304 H N 1.083 120.239 119.070 0.143 0.000 3.218 304 H HA 0.556 5.109 4.556 -0.006 0.000 0.303 304 H C 0.835 176.388 175.328 0.375 0.000 1.605 304 H CA -0.681 55.459 56.048 0.154 0.000 1.298 304 H CB 1.174 30.911 29.762 -0.042 0.000 1.856 304 H HN 0.624 nan 8.280 nan 0.000 0.656 305 L N 0.023 121.636 121.223 0.650 0.000 2.056 305 L HA 0.014 4.350 4.340 -0.006 0.000 0.207 305 L C 0.398 177.390 176.870 0.204 0.000 1.078 305 L CA 0.965 56.006 54.840 0.335 0.000 0.749 305 L CB 0.073 42.192 42.059 0.099 0.000 0.901 305 L HN 0.038 nan 8.230 nan 0.000 0.433 306 V N 0.123 120.070 119.914 0.056 0.000 2.495 306 V HA 0.146 4.263 4.120 -0.006 0.000 0.298 306 V C -0.024 176.028 176.094 -0.069 0.000 1.031 306 V CA -1.026 61.270 62.300 -0.006 0.000 0.871 306 V CB 1.732 33.514 31.823 -0.068 0.000 0.988 306 V HN 0.285 nan 8.190 nan 0.000 0.432 307 E N 3.578 123.721 120.200 -0.094 0.000 2.416 307 E HA 0.534 4.881 4.350 -0.006 0.000 0.254 307 E C 0.590 176.894 176.600 -0.493 0.000 1.241 307 E CA 0.153 56.371 56.400 -0.303 0.000 0.969 307 E CB 0.328 29.881 29.700 -0.245 0.000 0.999 307 E HN 1.283 nan 8.360 nan 0.000 0.481 308 G N 0.724 108.890 108.800 -1.056 0.000 2.888 308 G HA2 -0.227 3.730 3.960 -0.006 0.000 0.441 308 G HA3 -0.227 3.730 3.960 -0.006 0.000 0.441 308 G C -0.593 174.076 174.900 -0.385 0.000 1.461 308 G CA -0.096 44.529 45.100 -0.791 0.000 0.897 308 G HN 1.067 nan 8.290 nan 0.000 0.547 309 N N -0.593 117.973 118.700 -0.224 0.000 2.890 309 N HA 0.740 5.477 4.740 -0.006 0.000 0.317 309 N C -0.114 175.324 175.510 -0.120 0.000 1.355 309 N CA 0.007 52.963 53.050 -0.156 0.000 0.803 309 N CB 1.543 39.967 38.487 -0.104 0.000 1.465 309 N HN 1.337 nan 8.380 nan 0.000 0.591 310 Q N -1.912 117.815 119.800 -0.121 0.000 2.648 310 Q HA 0.552 4.888 4.340 -0.006 0.000 0.300 310 Q C -1.514 174.423 176.000 -0.106 0.000 0.954 310 Q CA -1.007 54.735 55.803 -0.103 0.000 0.757 310 Q CB 1.278 29.947 28.738 -0.114 0.000 1.482 310 Q HN 0.536 nan 8.270 nan 0.000 0.437 311 S N -0.632 115.016 115.700 -0.086 0.000 2.664 311 S HA 0.486 4.952 4.470 -0.006 0.000 0.304 311 S C -0.125 174.413 174.600 -0.103 0.000 1.099 311 S CA -0.623 57.529 58.200 -0.080 0.000 1.003 311 S CB 1.473 64.648 63.200 -0.043 0.000 1.092 311 S HN 0.608 nan 8.310 nan 0.000 0.525 312 L N 2.729 123.890 121.223 -0.103 0.000 2.200 312 L HA 0.367 4.703 4.340 -0.006 0.000 0.200 312 L C 2.151 178.982 176.870 -0.065 0.000 1.072 312 L CA 1.491 56.260 54.840 -0.119 0.000 0.787 312 L CB -0.674 41.296 42.059 -0.148 0.000 0.957 312 L HN 0.851 nan 8.230 nan 0.000 0.459 313 E N -0.530 119.648 120.200 -0.036 0.000 2.118 313 E HA -0.252 4.095 4.350 -0.006 0.000 0.195 313 E C 2.106 178.695 176.600 -0.019 0.000 0.992 313 E CA 1.429 57.819 56.400 -0.016 0.000 0.804 313 E CB -0.310 29.391 29.700 0.000 0.000 0.741 313 E HN 0.638 nan 8.360 nan 0.000 0.458 314 S N 0.001 115.686 115.700 -0.025 0.000 2.428 314 S HA -0.209 4.258 4.470 -0.006 0.000 0.240 314 S C 1.907 176.495 174.600 -0.020 0.000 1.036 314 S CA 1.222 59.409 58.200 -0.021 0.000 1.009 314 S CB -0.715 62.469 63.200 -0.027 0.000 0.803 314 S HN 0.520 nan 8.310 nan 0.000 0.486 315 G N 0.203 108.988 108.800 -0.025 0.000 2.205 315 G HA2 -0.232 3.725 3.960 -0.006 0.000 0.261 315 G HA3 -0.232 3.725 3.960 -0.006 0.000 0.261 315 G C -0.166 174.721 174.900 -0.022 0.000 0.980 315 G CA 0.369 45.456 45.100 -0.021 0.000 0.632 315 G HN 0.590 nan 8.290 nan 0.000 0.533 316 E N 1.276 121.461 120.200 -0.024 0.000 2.259 316 E HA 0.405 4.752 4.350 -0.006 0.000 0.281 316 E C -2.244 174.341 176.600 -0.025 0.000 1.027 316 E CA -1.991 54.395 56.400 -0.022 0.000 0.838 316 E CB 0.759 30.446 29.700 -0.021 0.000 1.066 316 E HN 0.126 nan 8.360 nan 0.000 0.401 317 P HA -0.057 nan 4.420 nan 0.000 0.253 317 P C 0.012 177.304 177.300 -0.014 0.000 1.170 317 P CA 0.247 63.338 63.100 -0.016 0.000 0.806 317 P CB 0.082 31.776 31.700 -0.010 0.000 0.775 318 L N 1.716 122.928 121.223 -0.019 0.000 2.640 318 L HA -0.078 4.258 4.340 -0.006 0.000 0.300 318 L C 1.043 177.921 176.870 0.014 0.000 1.259 318 L CA 0.102 54.933 54.840 -0.015 0.000 0.879 318 L CB -0.119 41.939 42.059 -0.002 0.000 1.125 318 L HN 0.384 nan 8.230 nan 0.000 0.507 319 A N 4.023 126.844 122.820 0.001 0.000 2.328 319 A HA 0.277 4.594 4.320 -0.006 0.000 0.284 319 A C -0.532 177.082 177.584 0.050 0.000 1.160 319 A CA -0.418 51.632 52.037 0.021 0.000 0.818 319 A CB 0.282 19.273 19.000 -0.016 0.000 1.087 319 A HN 0.540 nan 8.150 nan 0.000 0.504 320 Y N 2.064 122.334 120.300 -0.050 0.000 2.757 320 Y HA 0.264 4.810 4.550 -0.006 0.000 0.344 320 Y C 1.477 177.314 175.900 -0.106 0.000 1.263 320 Y CA 1.165 59.228 58.100 -0.062 0.000 1.493 320 Y CB 0.336 38.768 38.460 -0.048 0.000 1.342 320 Y HN 1.449 nan 8.280 nan 0.000 0.627 321 G N 4.040 112.255 108.800 -0.976 0.000 2.416 321 G HA2 -0.347 3.610 3.960 -0.006 0.000 0.301 321 G HA3 -0.347 3.610 3.960 -0.006 0.000 0.301 321 G C -0.073 174.304 174.900 -0.872 0.000 0.985 321 G CA 0.865 45.429 45.100 -0.893 0.000 0.934 321 G HN 0.721 nan 8.290 nan 0.000 0.513 322 K N -0.046 119.955 120.400 -0.665 0.000 2.507 322 K HA 0.526 4.843 4.320 -0.006 0.000 0.252 322 K C 0.512 176.912 176.600 -0.334 0.000 0.943 322 K CA -0.330 55.670 56.287 -0.478 0.000 0.808 322 K CB 1.292 33.645 32.500 -0.245 0.000 1.142 322 K HN 0.196 nan 8.250 nan 0.000 0.426 323 S N 3.569 119.128 115.700 -0.235 0.000 2.561 323 S HA -0.013 4.454 4.470 -0.006 0.000 0.294 323 S C 1.014 175.476 174.600 -0.230 0.000 1.294 323 S CA -0.105 58.035 58.200 -0.099 0.000 1.055 323 S CB 0.068 63.253 63.200 -0.026 0.000 0.819 323 S HN 0.609 nan 8.310 nan 0.000 0.503 324 I N 1.434 121.814 120.570 -0.317 0.000 4.009 324 I HA 0.285 4.452 4.170 -0.006 0.000 0.331 324 I C 0.563 176.602 176.117 -0.130 0.000 1.462 324 I CA -0.391 60.712 61.300 -0.328 0.000 1.117 324 I CB -0.148 37.480 38.000 -0.620 0.000 1.091 324 I HN 0.644 nan 8.210 nan 0.000 0.410 325 T N -2.493 112.034 114.554 -0.046 0.000 1.672 325 T HA 0.330 4.677 4.350 -0.006 0.000 0.180 325 T C -0.049 174.659 174.700 0.013 0.000 0.699 325 T CA -0.321 61.802 62.100 0.038 0.000 1.153 325 T CB -0.180 68.755 68.868 0.112 0.000 3.217 325 T HN -0.021 nan 8.240 nan 0.000 0.426 326 D N 1.962 122.377 120.400 0.025 0.000 2.382 326 D HA 0.534 5.170 4.640 -0.006 0.000 0.240 326 D C 0.103 176.380 176.300 -0.038 0.000 1.146 326 D CA 0.006 54.004 54.000 -0.003 0.000 0.897 326 D CB 0.673 41.455 40.800 -0.030 0.000 1.197 326 D HN 0.804 nan 8.370 nan 0.000 0.432 327 A N 1.323 124.128 122.820 -0.025 0.000 2.425 327 A HA 0.394 4.711 4.320 -0.006 0.000 0.249 327 A C -0.117 177.408 177.584 -0.099 0.000 1.084 327 A CA -0.324 51.663 52.037 -0.084 0.000 0.781 327 A CB 0.133 19.172 19.000 0.065 0.000 1.019 327 A HN 0.636 nan 8.150 nan 0.000 0.490 328 C N 1.905 121.059 119.300 -0.244 0.000 2.614 328 C HA 0.646 5.102 4.460 -0.006 0.000 0.320 328 C C 0.487 175.340 174.990 -0.228 0.000 1.200 328 C CA -0.768 58.169 59.018 -0.134 0.000 1.700 328 C CB 0.698 28.406 27.740 -0.052 0.000 2.275 328 C HN 0.874 nan 8.230 nan 0.000 0.492 329 I N 1.194 121.786 120.570 0.036 0.000 2.696 329 I HA 0.584 4.751 4.170 -0.006 0.000 0.284 329 I C 0.765 176.915 176.117 0.055 0.000 1.129 329 I CA 0.302 61.681 61.300 0.133 0.000 1.410 329 I CB 0.058 38.164 38.000 0.177 0.000 1.399 329 I HN 0.763 nan 8.210 nan 0.000 0.579 330 G N 3.777 112.616 108.800 0.065 0.000 2.611 330 G HA2 -0.058 3.899 3.960 -0.006 0.000 0.273 330 G HA3 -0.058 3.899 3.960 -0.006 0.000 0.273 330 G C 0.217 175.217 174.900 0.166 0.000 1.305 330 G CA -0.542 44.623 45.100 0.109 0.000 1.010 330 G HN 1.066 nan 8.290 nan 0.000 0.509 331 W N 0.416 121.747 121.300 0.052 0.000 2.436 331 W HA -0.094 4.562 4.660 -0.005 0.000 0.284 331 W C 2.221 178.745 176.519 0.008 0.000 1.225 331 W CA 1.553 58.913 57.345 0.025 0.000 1.271 331 W CB 0.247 29.704 29.460 -0.004 0.000 1.114 331 W HN 0.813 nan 8.180 nan 0.000 0.559 332 E N 0.543 120.725 120.200 -0.031 0.000 2.031 332 E HA -0.258 4.089 4.350 -0.006 0.000 0.193 332 E C 1.421 177.911 176.600 -0.185 0.000 0.994 332 E CA 1.600 57.937 56.400 -0.106 0.000 0.800 332 E CB -1.309 28.400 29.700 0.015 0.000 0.752 332 E HN 0.236 nan 8.360 nan 0.000 0.447 333 D N 0.937 121.276 120.400 -0.101 0.000 2.182 333 D HA -0.103 4.534 4.640 -0.006 0.000 0.201 333 D C 1.952 178.149 176.300 -0.172 0.000 0.986 333 D CA 1.843 55.791 54.000 -0.088 0.000 0.847 333 D CB -0.315 40.483 40.800 -0.002 0.000 0.942 333 D HN 0.260 nan 8.370 nan 0.000 0.467 334 T N 1.133 115.518 114.554 -0.280 0.000 2.643 334 T HA -0.183 4.164 4.350 -0.006 0.000 0.264 334 T C 1.600 175.984 174.700 -0.527 0.000 1.045 334 T CA 1.435 63.294 62.100 -0.402 0.000 1.155 334 T CB -0.373 68.155 68.868 -0.567 0.000 0.863 334 T HN 0.198 nan 8.240 nan 0.000 0.420 335 D N 1.228 121.156 120.400 -0.786 0.000 2.158 335 D HA -0.141 4.496 4.640 -0.006 0.000 0.197 335 D C 2.251 178.380 176.300 -0.285 0.000 0.995 335 D CA 1.438 55.099 54.000 -0.566 0.000 0.846 335 D CB -0.140 40.358 40.800 -0.505 0.000 0.941 335 D HN 0.373 nan 8.370 nan 0.000 0.456 336 A N 1.509 124.190 122.820 -0.231 0.000 1.835 336 A HA -0.145 4.171 4.320 -0.006 0.000 0.215 336 A C 2.583 180.103 177.584 -0.108 0.000 1.199 336 A CA 1.522 53.479 52.037 -0.133 0.000 0.615 336 A CB -1.248 17.690 19.000 -0.102 0.000 0.838 336 A HN 0.404 nan 8.150 nan 0.000 0.444 337 L N -0.484 120.677 121.223 -0.104 0.000 2.043 337 L HA -0.213 4.123 4.340 -0.006 0.000 0.212 337 L C 2.415 179.253 176.870 -0.053 0.000 1.075 337 L CA 1.641 56.450 54.840 -0.051 0.000 0.752 337 L CB -0.231 41.816 42.059 -0.019 0.000 0.891 337 L HN 0.465 nan 8.230 nan 0.000 0.432 338 L N -0.673 120.485 121.223 -0.109 0.000 2.056 338 L HA -0.197 4.139 4.340 -0.006 0.000 0.207 338 L C 2.814 179.643 176.870 -0.069 0.000 1.078 338 L CA 1.287 56.068 54.840 -0.098 0.000 0.749 338 L CB -0.431 41.545 42.059 -0.138 0.000 0.901 338 L HN 0.252 nan 8.230 nan 0.000 0.433 339 R N -0.561 119.893 120.500 -0.076 0.000 2.115 339 R HA -0.154 4.182 4.340 -0.006 0.000 0.230 339 R C 2.288 178.566 176.300 -0.036 0.000 1.111 339 R CA 1.079 57.147 56.100 -0.053 0.000 0.976 339 R CB -0.228 30.038 30.300 -0.056 0.000 0.870 339 R HN 0.491 nan 8.270 nan 0.000 0.445 340 Q N 0.708 120.488 119.800 -0.034 0.000 1.967 340 Q HA -0.156 4.180 4.340 -0.006 0.000 0.202 340 Q C 2.290 178.285 176.000 -0.009 0.000 0.985 340 Q CA 1.466 57.256 55.803 -0.020 0.000 0.839 340 Q CB -0.275 28.452 28.738 -0.018 0.000 0.906 340 Q HN 0.292 nan 8.270 nan 0.000 0.423 341 L N 0.505 121.730 121.223 0.004 0.000 2.064 341 L HA -0.320 4.017 4.340 -0.006 0.000 0.216 341 L C 2.555 179.421 176.870 -0.006 0.000 1.077 341 L CA 1.259 56.107 54.840 0.013 0.000 0.766 341 L CB -0.774 41.291 42.059 0.011 0.000 0.890 341 L HN 0.293 nan 8.230 nan 0.000 0.435 342 A N 0.108 122.917 122.820 -0.018 0.000 1.865 342 A HA -0.252 4.065 4.320 -0.006 0.000 0.217 342 A C 2.107 179.683 177.584 -0.014 0.000 1.191 342 A CA 2.224 54.249 52.037 -0.020 0.000 0.623 342 A CB -0.638 18.347 19.000 -0.024 0.000 0.826 342 A HN 0.477 nan 8.150 nan 0.000 0.444 343 N N 0.281 118.973 118.700 -0.013 0.000 2.058 343 N HA -0.122 4.614 4.740 -0.006 0.000 0.191 343 N C 1.999 177.505 175.510 -0.007 0.000 1.037 343 N CA 1.678 54.722 53.050 -0.011 0.000 0.848 343 N CB -0.795 37.684 38.487 -0.012 0.000 1.021 343 N HN 0.454 nan 8.380 nan 0.000 0.422 344 A N 1.052 123.870 122.820 -0.004 0.000 1.940 344 A HA -0.179 4.137 4.320 -0.006 0.000 0.221 344 A C 2.526 180.111 177.584 0.001 0.000 1.190 344 A CA 1.948 53.986 52.037 0.001 0.000 0.647 344 A CB -0.991 18.015 19.000 0.011 0.000 0.821 344 A HN 0.150 nan 8.150 nan 0.000 0.457 345 V N -0.371 119.542 119.914 -0.002 0.000 2.427 345 V HA -0.266 3.851 4.120 -0.006 0.000 0.248 345 V C 2.428 178.519 176.094 -0.006 0.000 1.051 345 V CA 2.371 64.668 62.300 -0.005 0.000 1.048 345 V CB -0.679 31.137 31.823 -0.011 0.000 0.666 345 V HN 0.565 nan 8.190 nan 0.000 0.456 346 K N 0.368 120.764 120.400 -0.006 0.000 2.002 346 K HA -0.109 4.208 4.320 -0.006 0.000 0.209 346 K C 2.395 178.992 176.600 -0.005 0.000 1.048 346 K CA 1.475 57.758 56.287 -0.006 0.000 0.930 346 K CB -0.563 31.933 32.500 -0.007 0.000 0.714 346 K HN 0.432 nan 8.250 nan 0.000 0.438 347 A N 1.934 124.751 122.820 -0.004 0.000 1.869 347 A HA -0.268 4.048 4.320 -0.006 0.000 0.218 347 A C 2.058 179.641 177.584 -0.002 0.000 1.203 347 A CA 1.979 54.014 52.037 -0.003 0.000 0.638 347 A CB -0.753 18.245 19.000 -0.003 0.000 0.831 347 A HN 0.294 nan 8.150 nan 0.000 0.450 348 R N -0.437 120.062 120.500 -0.001 0.000 2.355 348 R HA -0.083 4.253 4.340 -0.006 0.000 0.219 348 R C 2.021 178.320 176.300 -0.001 0.000 1.107 348 R CA 1.404 57.505 56.100 0.000 0.000 1.021 348 R CB -0.251 30.050 30.300 0.002 0.000 0.852 348 R HN 0.607 nan 8.270 nan 0.000 0.475 349 R N -0.670 119.829 120.500 -0.002 0.000 2.206 349 R HA 0.105 4.441 4.340 -0.006 0.000 0.198 349 R C 0.732 177.031 176.300 -0.002 0.000 0.986 349 R CA 0.614 56.712 56.100 -0.003 0.000 1.029 349 R CB 0.330 30.628 30.300 -0.004 0.000 0.966 349 R HN 0.194 nan 8.270 nan 0.000 0.487 350 G N 0.000 108.799 108.800 -0.002 0.000 5.446 350 G HA2 0.000 3.957 3.960 -0.006 0.000 0.244 350 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 350 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 350 G HN 0.000 nan 8.290 nan 0.000 0.925