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 1vgy_1_A DATA FIRST_RESID 2 DATA SEQUENCE TETQSLELAK ELISRPSVTP DDRDCQKLXA ERLHKIGFAA EEXHFGNTKN DATA SEQUENCE IWLRRGTKAP VVCFAGHTDV VPTGPVEKWD SPPFEPAERD GRLYGRGAAD DATA SEQUENCE XKTSIACFVT ACERFVAKHP NHQGSIALLI TSDEEGDALD GTTKVVDVLK DATA SEQUENCE ARDELIDYCI VGEPTAVDKL GDXIKNGRRG SLSGNLTVKG KQGHIAYPHL DATA SEQUENCE AINPVHTFAP ALLELTQEVW DEGNEYFPPT SFQISNINGG TGATNVIPGE DATA SEQUENCE LNVKFNFRFS TESTEAGLKQ RVHAILDKHG VQYDLQWSCS GQPFLTQAGK DATA SEQUENCE LTDVARAAIA ETCGIEAELS TTGGTSDGRF IKAXAQELIE LGPSNATIHQ DATA SEQUENCE INENVRLNDI PKLSAVYEGI LVRLL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.697 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 3 E N 1.070 121.266 120.200 -0.006 0.000 2.222 3 E HA 0.805 5.159 4.350 0.006 0.000 0.267 3 E C 0.257 176.853 176.600 -0.006 0.000 0.963 3 E CA -0.801 55.596 56.400 -0.006 0.000 0.837 3 E CB 1.778 31.474 29.700 -0.007 0.000 1.183 3 E HN 0.168 nan 8.360 nan 0.000 0.403 4 T N 0.512 115.063 114.554 -0.005 0.000 3.091 4 T HA 0.055 4.409 4.350 0.006 0.000 0.277 4 T C 0.664 175.361 174.700 -0.004 0.000 0.996 4 T CA -0.084 62.014 62.100 -0.003 0.000 0.897 4 T CB 0.019 68.887 68.868 -0.001 0.000 1.109 4 T HN 0.360 nan 8.240 nan 0.000 0.534 5 Q N 0.842 120.638 119.800 -0.007 0.000 2.172 5 Q HA 0.100 4.443 4.340 0.006 0.000 0.200 5 Q C 2.322 178.316 176.000 -0.010 0.000 0.964 5 Q CA 1.241 57.038 55.803 -0.009 0.000 0.855 5 Q CB -0.189 28.542 28.738 -0.013 0.000 0.918 5 Q HN 0.365 nan 8.270 nan 0.000 0.444 6 S N 0.156 115.850 115.700 -0.011 0.000 2.368 6 S HA -0.112 4.361 4.470 0.006 0.000 0.224 6 S C 1.643 176.242 174.600 -0.001 0.000 1.029 6 S CA 0.959 59.154 58.200 -0.009 0.000 0.988 6 S CB -0.367 62.826 63.200 -0.011 0.000 0.838 6 S HN 0.380 nan 8.310 nan 0.000 0.462 7 L N 2.840 124.063 121.223 -0.000 0.000 2.042 7 L HA -0.167 4.177 4.340 0.006 0.000 0.210 7 L C 2.349 179.226 176.870 0.011 0.000 1.076 7 L CA 2.154 56.997 54.840 0.006 0.000 0.749 7 L CB -0.921 41.142 42.059 0.005 0.000 0.893 7 L HN 0.511 nan 8.230 nan 0.000 0.432 8 E N -0.855 119.349 120.200 0.008 0.000 2.106 8 E HA -0.261 4.093 4.350 0.006 0.000 0.192 8 E C 2.175 178.781 176.600 0.010 0.000 0.984 8 E CA 1.499 57.905 56.400 0.010 0.000 0.806 8 E CB -0.792 28.912 29.700 0.006 0.000 0.750 8 E HN 0.454 nan 8.360 nan 0.000 0.458 9 L N 1.427 122.653 121.223 0.005 0.000 2.056 9 L HA 0.032 4.375 4.340 0.006 0.000 0.207 9 L C 2.466 179.345 176.870 0.015 0.000 1.078 9 L CA 1.921 56.763 54.840 0.004 0.000 0.749 9 L CB -0.723 41.331 42.059 -0.007 0.000 0.901 9 L HN 0.219 nan 8.230 nan 0.000 0.433 10 A N -0.150 122.682 122.820 0.019 0.000 1.873 10 A HA -0.300 4.024 4.320 0.006 0.000 0.218 10 A C 2.342 179.949 177.584 0.039 0.000 1.193 10 A CA 2.367 54.423 52.037 0.031 0.000 0.629 10 A CB -0.626 18.392 19.000 0.029 0.000 0.826 10 A HN 0.526 nan 8.150 nan 0.000 0.447 11 K N -0.768 119.654 120.400 0.036 0.000 2.032 11 K HA -0.135 4.188 4.320 0.006 0.000 0.209 11 K C 2.419 179.044 176.600 0.041 0.000 1.048 11 K CA 1.812 58.125 56.287 0.043 0.000 0.927 11 K CB -0.444 32.079 32.500 0.038 0.000 0.712 11 K HN 0.630 nan 8.250 nan 0.000 0.441 12 E N 1.717 121.935 120.200 0.029 0.000 2.070 12 E HA -0.205 4.148 4.350 0.006 0.000 0.197 12 E C 1.922 178.538 176.600 0.026 0.000 1.004 12 E CA 1.681 58.095 56.400 0.023 0.000 0.805 12 E CB -1.002 28.706 29.700 0.014 0.000 0.744 12 E HN 0.284 nan 8.360 nan 0.000 0.451 13 L N -0.622 120.620 121.223 0.031 0.000 2.027 13 L HA -0.065 4.279 4.340 0.006 0.000 0.206 13 L C 2.951 179.856 176.870 0.058 0.000 1.074 13 L CA 1.396 56.258 54.840 0.037 0.000 0.745 13 L CB -0.379 41.704 42.059 0.040 0.000 0.898 13 L HN 0.304 nan 8.230 nan 0.000 0.433 14 I N -0.045 120.571 120.570 0.077 0.000 2.264 14 I HA -0.309 3.864 4.170 0.006 0.000 0.248 14 I C 2.681 178.889 176.117 0.151 0.000 1.111 14 I CA 1.598 62.970 61.300 0.121 0.000 1.382 14 I CB -0.311 37.754 38.000 0.108 0.000 1.060 14 I HN 0.361 nan 8.210 nan 0.000 0.418 15 S N 0.554 116.311 115.700 0.095 0.000 2.507 15 S HA -0.064 4.409 4.470 0.006 0.000 0.235 15 S C 1.059 175.668 174.600 0.015 0.000 0.988 15 S CA 0.215 58.464 58.200 0.082 0.000 0.944 15 S CB -0.333 62.896 63.200 0.049 0.000 0.762 15 S HN 0.339 nan 8.310 nan 0.000 0.526 16 R N 2.951 123.436 120.500 -0.025 0.000 2.234 16 R HA 0.299 4.642 4.340 0.006 0.000 0.324 16 R C -2.569 173.547 176.300 -0.307 0.000 1.054 16 R CA -2.013 54.008 56.100 -0.131 0.000 0.912 16 R CB 0.612 30.867 30.300 -0.075 0.000 1.030 16 R HN 0.250 nan 8.270 nan 0.000 0.455 17 P HA -0.005 nan 4.420 nan 0.000 0.235 17 P C -0.611 176.359 177.300 -0.550 0.000 1.765 17 P CA -0.075 62.261 63.100 -1.274 0.000 1.034 17 P CB 0.063 31.020 31.700 -1.238 0.000 1.984 18 S N 0.257 115.798 115.700 -0.265 0.000 3.811 18 S HA 0.158 4.632 4.470 0.006 0.000 0.205 18 S C 0.509 175.107 174.600 -0.005 0.000 1.445 18 S CA -0.654 57.491 58.200 -0.091 0.000 1.097 18 S CB -0.940 62.248 63.200 -0.020 0.000 1.350 18 S HN 0.043 nan 8.310 nan 0.000 0.471 19 V N 2.955 122.860 119.914 -0.015 0.000 2.540 19 V HA 0.040 4.164 4.120 0.006 0.000 0.297 19 V C 1.011 177.125 176.094 0.033 0.000 1.024 19 V CA -0.099 62.236 62.300 0.058 0.000 1.105 19 V CB -0.146 31.719 31.823 0.069 0.000 0.938 19 V HN 0.745 nan 8.190 nan 0.000 0.482 20 T N 9.231 123.813 114.554 0.047 0.000 2.830 20 T HA 0.001 4.355 4.350 0.006 0.000 0.282 20 T C -1.358 173.348 174.700 0.009 0.000 1.024 20 T CA 0.110 62.226 62.100 0.027 0.000 1.144 20 T CB 0.239 69.117 68.868 0.016 0.000 1.035 20 T HN 0.758 nan 8.240 nan 0.000 0.507 21 P HA 0.231 nan 4.420 nan 0.000 0.276 21 P C -0.521 176.770 177.300 -0.015 0.000 1.585 21 P CA -0.253 62.846 63.100 -0.000 0.000 1.162 21 P CB 0.306 32.002 31.700 -0.006 0.000 1.556 22 D N 1.012 121.400 120.400 -0.019 0.000 2.338 22 D HA -0.009 4.634 4.640 0.006 0.000 0.255 22 D C 0.877 177.155 176.300 -0.037 0.000 1.237 22 D CA 0.172 54.149 54.000 -0.039 0.000 0.883 22 D CB 0.553 41.324 40.800 -0.049 0.000 1.087 22 D HN -0.102 nan 8.370 nan 0.000 0.485 23 D N 2.796 123.169 120.400 -0.046 0.000 2.219 23 D HA -0.113 4.530 4.640 0.006 0.000 0.205 23 D C 0.449 176.726 176.300 -0.037 0.000 0.970 23 D CA 0.484 54.464 54.000 -0.033 0.000 0.851 23 D CB 0.240 41.010 40.800 -0.050 0.000 0.943 23 D HN 0.276 nan 8.370 nan 0.000 0.488 24 R N 0.413 120.881 120.500 -0.053 0.000 3.641 24 R HA -0.202 4.142 4.340 0.006 0.000 0.286 24 R C -0.444 175.832 176.300 -0.039 0.000 1.153 24 R CA 1.038 57.102 56.100 -0.059 0.000 0.775 24 R CB -2.413 27.832 30.300 -0.091 0.000 1.215 24 R HN 0.464 nan 8.270 nan 0.000 0.474 25 D N -3.093 117.291 120.400 -0.025 0.000 3.076 25 D HA -0.231 4.412 4.640 0.006 0.000 0.218 25 D C 1.016 177.316 176.300 -0.000 0.000 1.156 25 D CA 1.343 55.338 54.000 -0.009 0.000 0.921 25 D CB -1.479 39.315 40.800 -0.010 0.000 1.113 25 D HN 0.503 nan 8.370 nan 0.000 0.418 26 C N 0.158 119.459 119.300 0.001 0.000 2.429 26 C HA -0.156 4.308 4.460 0.006 0.000 0.277 26 C C 2.712 177.716 174.990 0.024 0.000 1.262 26 C CA 0.989 60.015 59.018 0.012 0.000 1.733 26 C CB -0.635 27.117 27.740 0.020 0.000 2.010 26 C HN 0.489 nan 8.230 nan 0.000 0.483 27 Q N 0.634 120.454 119.800 0.034 0.000 2.167 27 Q HA -0.189 4.154 4.340 0.006 0.000 0.202 27 Q C 2.387 178.415 176.000 0.047 0.000 0.970 27 Q CA 1.178 57.013 55.803 0.053 0.000 0.855 27 Q CB -0.215 28.569 28.738 0.077 0.000 0.911 27 Q HN 0.653 nan 8.270 nan 0.000 0.438 28 K N 0.845 121.268 120.400 0.039 0.000 2.057 28 K HA -0.117 4.207 4.320 0.006 0.000 0.206 28 K C 1.072 177.682 176.600 0.016 0.000 1.050 28 K CA 0.261 56.565 56.287 0.029 0.000 0.935 28 K CB -0.228 32.286 32.500 0.023 0.000 0.715 28 K HN 0.066 nan 8.250 nan 0.000 0.439 32 E N 0.435 120.656 120.200 0.034 0.000 2.072 32 E HA -0.144 4.210 4.350 0.006 0.000 0.190 32 E C 2.077 178.719 176.600 0.070 0.000 0.982 32 E CA 1.286 57.712 56.400 0.043 0.000 0.803 32 E CB -0.096 29.611 29.700 0.012 0.000 0.755 32 E HN 0.553 nan 8.360 nan 0.000 0.453 33 R N 1.148 121.665 120.500 0.029 0.000 2.083 33 R HA -0.125 4.219 4.340 0.006 0.000 0.237 33 R C 2.236 178.545 176.300 0.015 0.000 1.137 33 R CA 1.194 57.301 56.100 0.012 0.000 0.951 33 R CB -0.208 30.079 30.300 -0.022 0.000 0.851 33 R HN 0.119 nan 8.270 nan 0.000 0.434 34 L N -0.649 120.561 121.223 -0.021 0.000 2.291 34 L HA -0.086 4.257 4.340 0.006 0.000 0.214 34 L C 2.283 179.249 176.870 0.160 0.000 1.120 34 L CA 1.026 55.837 54.840 -0.049 0.000 0.799 34 L CB -0.435 41.398 42.059 -0.376 0.000 0.925 34 L HN 0.388 nan 8.230 nan 0.000 0.446 35 H N 0.533 119.652 119.070 0.082 0.000 2.457 35 H HA -0.161 4.398 4.556 0.005 0.000 0.297 35 H C 2.207 177.590 175.328 0.090 0.000 1.092 35 H CA 1.629 57.738 56.048 0.102 0.000 1.309 35 H CB 0.204 30.003 29.762 0.061 0.000 1.382 35 H HN -0.030 nan 8.280 nan 0.000 0.535 36 K N 0.401 120.848 120.400 0.078 0.000 2.209 36 K HA -0.031 4.293 4.320 0.006 0.000 0.204 36 K C 1.804 178.403 176.600 -0.002 0.000 1.048 36 K CA 1.289 57.590 56.287 0.023 0.000 0.940 36 K CB -0.656 31.874 32.500 0.050 0.000 0.729 36 K HN 0.782 nan 8.250 nan 0.000 0.451 37 I N -3.541 117.068 120.570 0.066 0.000 3.877 37 I HA 0.510 4.683 4.170 0.006 0.000 0.332 37 I C 0.809 176.969 176.117 0.072 0.000 1.525 37 I CA 0.153 61.509 61.300 0.093 0.000 1.146 37 I CB 0.227 38.323 38.000 0.159 0.000 1.137 37 I HN 0.256 nan 8.210 nan 0.000 0.424 38 G N 1.350 110.134 108.800 -0.027 0.000 2.132 38 G HA2 -0.257 3.706 3.960 0.006 0.000 0.228 38 G HA3 -0.257 3.706 3.960 0.006 0.000 0.228 38 G C -0.349 174.478 174.900 -0.121 0.000 1.000 38 G CA -0.373 44.658 45.100 -0.114 0.000 0.693 38 G HN 0.367 nan 8.290 nan 0.000 0.515 39 F N 1.529 121.443 119.950 -0.060 0.000 2.391 39 F HA 0.688 5.219 4.527 0.007 0.000 0.359 39 F C 0.862 176.678 175.800 0.027 0.000 1.122 39 F CA -0.170 57.818 58.000 -0.020 0.000 1.120 39 F CB 1.481 40.477 39.000 -0.007 0.000 1.142 39 F HN 0.344 nan 8.300 nan 0.000 0.483 40 A N 2.699 125.600 122.820 0.136 0.000 2.304 40 A HA 0.812 5.136 4.320 0.006 0.000 0.271 40 A C -0.429 177.245 177.584 0.150 0.000 1.091 40 A CA -0.278 51.850 52.037 0.153 0.000 0.812 40 A CB 0.365 19.418 19.000 0.089 0.000 1.056 40 A HN 0.858 nan 8.150 nan 0.000 0.489 41 A N 0.807 123.712 122.820 0.143 0.000 2.343 41 A HA 0.648 4.972 4.320 0.006 0.000 0.316 41 A C -0.433 177.218 177.584 0.113 0.000 1.104 41 A CA -0.414 51.695 52.037 0.120 0.000 0.768 41 A CB 0.798 19.858 19.000 0.099 0.000 1.213 41 A HN 0.828 nan 8.150 nan 0.000 0.456 42 E N 2.534 122.827 120.200 0.155 0.000 2.207 42 E HA 0.281 4.634 4.350 0.006 0.000 0.250 42 E C -0.408 176.265 176.600 0.121 0.000 0.890 42 E CA -0.223 56.266 56.400 0.148 0.000 0.749 42 E CB 0.671 30.514 29.700 0.239 0.000 1.193 42 E HN 0.799 nan 8.360 nan 0.000 0.423 46 F N 1.763 121.765 119.950 0.088 0.000 2.499 46 F HA 0.472 5.002 4.527 0.005 0.000 0.333 46 F C 1.187 176.993 175.800 0.010 0.000 1.138 46 F CA 0.615 58.633 58.000 0.031 0.000 0.945 46 F CB 1.689 40.687 39.000 -0.004 0.000 1.181 46 F HN 0.942 nan 8.300 nan 0.000 0.435 47 G N 3.361 112.247 108.800 0.142 0.000 2.596 47 G HA2 -0.356 3.607 3.960 0.006 0.000 0.304 47 G HA3 -0.356 3.607 3.960 0.006 0.000 0.304 47 G C 0.745 175.670 174.900 0.042 0.000 1.189 47 G CA 0.451 45.599 45.100 0.080 0.000 0.986 47 G HN 0.569 nan 8.290 nan 0.000 0.548 48 N N 1.655 120.371 118.700 0.026 0.000 2.251 48 N HA 0.206 4.950 4.740 0.006 0.000 0.217 48 N C -0.090 175.405 175.510 -0.025 0.000 1.124 48 N CA 0.780 53.827 53.050 -0.005 0.000 0.843 48 N CB 0.636 39.120 38.487 -0.005 0.000 1.024 48 N HN 0.489 nan 8.380 nan 0.000 0.501 49 T N 0.810 115.361 114.554 -0.005 0.000 2.794 49 T HA 0.308 4.662 4.350 0.006 0.000 0.280 49 T C 0.208 174.851 174.700 -0.095 0.000 0.987 49 T CA -0.471 61.617 62.100 -0.020 0.000 0.993 49 T CB 2.033 70.926 68.868 0.041 0.000 0.939 49 T HN -0.150 nan 8.240 nan 0.000 0.449 50 K N 3.826 124.107 120.400 -0.199 0.000 2.234 50 K HA 0.408 4.731 4.320 0.006 0.000 0.277 50 K C -0.327 176.238 176.600 -0.057 0.000 1.038 50 K CA -0.768 55.274 56.287 -0.409 0.000 0.888 50 K CB 0.718 32.909 32.500 -0.515 0.000 1.091 50 K HN 0.504 nan 8.250 nan 0.000 0.467 51 N N 2.925 121.696 118.700 0.119 0.000 2.240 51 N HA 0.522 5.266 4.740 0.006 0.000 0.302 51 N C -1.165 174.490 175.510 0.242 0.000 1.106 51 N CA -0.581 52.580 53.050 0.185 0.000 0.778 51 N CB 2.493 41.109 38.487 0.215 0.000 1.431 51 N HN 0.486 nan 8.380 nan 0.000 0.479 52 I N -0.044 120.661 120.570 0.225 0.000 2.692 52 I HA 0.337 4.510 4.170 0.006 0.000 0.293 52 I C -1.519 174.791 176.117 0.323 0.000 1.200 52 I CA -0.725 60.720 61.300 0.241 0.000 1.036 52 I CB 2.348 40.463 38.000 0.192 0.000 1.258 52 I HN 0.541 nan 8.210 nan 0.000 0.421 53 W N 9.383 130.742 121.300 0.099 0.000 2.291 53 W HA 0.512 5.176 4.660 0.006 0.000 0.312 53 W C -1.943 174.655 176.519 0.133 0.000 1.061 53 W CA -0.769 56.640 57.345 0.107 0.000 1.296 53 W CB 1.222 30.736 29.460 0.091 0.000 1.223 53 W HN 0.322 nan 8.180 nan 0.000 0.421 54 L N 7.139 128.309 121.223 -0.089 0.000 2.307 54 L HA 0.578 4.921 4.340 0.006 0.000 0.284 54 L C 0.075 176.814 176.870 -0.219 0.000 1.023 54 L CA -0.663 54.144 54.840 -0.055 0.000 0.810 54 L CB 1.830 43.919 42.059 0.050 0.000 1.231 54 L HN 0.416 nan 8.230 nan 0.000 0.423 55 R N 3.041 123.475 120.500 -0.111 0.000 2.584 55 R HA 0.456 4.799 4.340 0.006 0.000 0.276 55 R C -1.316 174.828 176.300 -0.260 0.000 1.046 55 R CA -0.804 55.153 56.100 -0.238 0.000 0.906 55 R CB 2.013 32.046 30.300 -0.444 0.000 1.215 55 R HN 0.646 nan 8.270 nan 0.000 0.449 56 R N 3.030 123.209 120.500 -0.535 0.000 2.310 56 R HA 0.592 4.935 4.340 0.006 0.000 0.324 56 R C -0.845 175.300 176.300 -0.259 0.000 0.955 56 R CA 0.446 56.170 56.100 -0.627 0.000 0.830 56 R CB 1.471 31.003 30.300 -1.281 0.000 1.154 56 R HN 0.904 nan 8.270 nan 0.000 0.458 57 G N 1.392 110.103 108.800 -0.149 0.000 2.555 57 G HA2 -0.208 3.756 3.960 0.006 0.000 0.686 57 G HA3 -0.208 3.756 3.960 0.006 0.000 0.686 57 G C 0.103 174.994 174.900 -0.016 0.000 1.275 57 G CA -0.182 44.884 45.100 -0.056 0.000 0.871 57 G HN 0.647 nan 8.290 nan 0.000 0.603 58 T N -2.978 111.581 114.554 0.009 0.000 3.058 58 T HA 0.472 4.826 4.350 0.006 0.000 0.278 58 T C 0.560 175.288 174.700 0.047 0.000 0.974 58 T CA 1.087 63.207 62.100 0.033 0.000 0.893 58 T CB 0.123 69.006 68.868 0.024 0.000 1.138 58 T HN 1.132 nan 8.240 nan 0.000 0.529 59 K N 0.783 121.212 120.400 0.049 0.000 2.350 59 K HA 0.860 5.183 4.320 0.006 0.000 0.241 59 K C -0.574 176.071 176.600 0.075 0.000 0.994 59 K CA -0.975 55.345 56.287 0.056 0.000 0.839 59 K CB 1.980 34.506 32.500 0.043 0.000 1.244 59 K HN 0.028 nan 8.250 nan 0.000 0.443 60 A N 1.844 124.705 122.820 0.069 0.000 2.386 60 A HA 0.386 4.710 4.320 0.006 0.000 0.248 60 A C -2.097 175.544 177.584 0.095 0.000 1.082 60 A CA -1.185 50.898 52.037 0.076 0.000 0.789 60 A CB -0.526 18.504 19.000 0.050 0.000 1.025 60 A HN 0.671 nan 8.150 nan 0.000 0.490 61 P HA 0.294 nan 4.420 nan 0.000 0.282 61 P C -0.696 176.696 177.300 0.153 0.000 1.249 61 P CA -0.188 62.998 63.100 0.144 0.000 0.806 61 P CB 1.381 33.236 31.700 0.259 0.000 0.984 62 V N 4.205 124.196 119.914 0.128 0.000 2.370 62 V HA 0.280 4.403 4.120 0.006 0.000 0.279 62 V C -0.637 175.563 176.094 0.176 0.000 1.029 62 V CA -0.628 61.757 62.300 0.142 0.000 0.870 62 V CB 1.258 33.168 31.823 0.145 0.000 0.984 62 V HN 0.227 nan 8.190 nan 0.000 0.451 63 V N 7.186 127.204 119.914 0.173 0.000 2.370 63 V HA 0.437 4.561 4.120 0.006 0.000 0.283 63 V C 0.053 176.231 176.094 0.140 0.000 1.023 63 V CA -0.403 62.006 62.300 0.181 0.000 0.857 63 V CB 1.261 33.163 31.823 0.132 0.000 0.985 63 V HN 1.049 nan 8.190 nan 0.000 0.443 64 C N 6.706 126.073 119.300 0.111 0.000 2.408 64 C HA 0.691 5.154 4.460 0.006 0.000 0.321 64 C C -0.538 174.400 174.990 -0.087 0.000 1.245 64 C CA -0.957 58.099 59.018 0.063 0.000 1.523 64 C CB 0.422 28.263 27.740 0.168 0.000 2.178 64 C HN 0.821 nan 8.230 nan 0.000 0.488 65 F N 5.715 125.389 119.950 -0.460 0.000 2.410 65 F HA 0.669 5.199 4.527 0.005 0.000 0.349 65 F C 0.209 175.792 175.800 -0.361 0.000 1.117 65 F CA 0.006 57.542 58.000 -0.773 0.000 1.104 65 F CB 0.837 38.726 39.000 -1.851 0.000 1.122 65 F HN 0.894 nan 8.300 nan 0.000 0.483 66 A N 4.122 126.473 122.820 -0.782 0.000 2.337 66 A HA 0.964 5.287 4.320 0.006 0.000 0.331 66 A C -0.282 176.882 177.584 -0.700 0.000 1.137 66 A CA -0.068 51.695 52.037 -0.457 0.000 0.807 66 A CB 1.149 20.021 19.000 -0.213 0.000 1.250 66 A HN 1.316 nan 8.150 nan 0.000 0.468 67 G N -0.258 108.404 108.800 -0.230 0.000 2.451 67 G HA2 0.578 4.542 3.960 0.006 0.000 0.292 67 G HA3 0.578 4.542 3.960 0.006 0.000 0.292 67 G C -1.462 173.489 174.900 0.085 0.000 1.427 67 G CA -0.295 44.737 45.100 -0.113 0.000 0.792 67 G HN 1.751 nan 8.290 nan 0.000 0.498 68 H N -2.534 116.573 119.070 0.061 0.000 2.637 68 H HA 0.700 5.259 4.556 0.006 0.000 0.363 68 H C 0.746 176.131 175.328 0.095 0.000 1.131 68 H CA -0.149 55.945 56.048 0.077 0.000 1.183 68 H CB 2.002 31.806 29.762 0.071 0.000 1.637 68 H HN 0.542 nan 8.280 nan 0.000 0.531 69 T N -1.230 113.402 114.554 0.129 0.000 3.065 69 T HA -0.007 4.347 4.350 0.006 0.000 0.252 69 T C 0.337 175.120 174.700 0.139 0.000 1.099 69 T CA -0.045 62.104 62.100 0.082 0.000 1.063 69 T CB -0.358 68.552 68.868 0.070 0.000 0.948 69 T HN 0.782 nan 8.240 nan 0.000 0.506 70 D N 2.452 123.005 120.400 0.255 0.000 2.304 70 D HA 0.370 5.014 4.640 0.006 0.000 0.247 70 D C 0.198 176.689 176.300 0.319 0.000 1.089 70 D CA -0.647 53.490 54.000 0.228 0.000 0.910 70 D CB 1.993 42.889 40.800 0.160 0.000 1.199 70 D HN 0.302 nan 8.370 nan 0.000 0.426 71 V N -1.271 118.780 119.914 0.229 0.000 2.914 71 V HA 0.633 4.756 4.120 0.006 0.000 0.314 71 V C 0.380 176.587 176.094 0.188 0.000 1.084 71 V CA -1.086 61.366 62.300 0.253 0.000 0.963 71 V CB 1.256 33.246 31.823 0.278 0.000 1.025 71 V HN 0.603 nan 8.190 nan 0.000 0.432 72 V N -0.295 119.717 119.914 0.163 0.000 3.003 72 V HA 0.574 4.698 4.120 0.006 0.000 0.305 72 V C -2.172 174.003 176.094 0.135 0.000 1.078 72 V CA -1.655 60.689 62.300 0.072 0.000 1.083 72 V CB -0.090 31.690 31.823 -0.071 0.000 1.039 72 V HN 0.889 nan 8.190 nan 0.000 0.481 73 P HA 0.127 nan 4.420 nan 0.000 0.268 73 P C 0.975 178.365 177.300 0.151 0.000 1.208 73 P CA 0.564 63.741 63.100 0.129 0.000 0.777 73 P CB 0.380 32.133 31.700 0.089 0.000 0.875 74 T N -0.911 113.718 114.554 0.126 0.000 3.067 74 T HA 0.283 4.636 4.350 0.006 0.000 0.261 74 T C 0.961 175.837 174.700 0.294 0.000 1.110 74 T CA 0.455 62.647 62.100 0.153 0.000 1.113 74 T CB -1.018 67.702 68.868 -0.248 0.000 0.917 74 T HN 0.763 nan 8.240 nan 0.000 0.499 75 G N 2.090 110.996 108.800 0.175 0.000 2.782 75 G HA2 -0.070 3.893 3.960 0.006 0.000 0.228 75 G HA3 -0.070 3.893 3.960 0.006 0.000 0.228 75 G C -2.843 172.147 174.900 0.150 0.000 1.372 75 G CA -0.774 44.420 45.100 0.157 0.000 0.862 75 G HN 0.452 nan 8.290 nan 0.000 0.547 76 P HA 0.239 nan 4.420 nan 0.000 0.260 76 P C 1.237 178.629 177.300 0.154 0.000 1.185 76 P CA -0.090 63.075 63.100 0.107 0.000 0.763 76 P CB 0.992 32.743 31.700 0.086 0.000 0.776 77 V N 3.815 123.778 119.914 0.082 0.000 2.453 77 V HA -0.238 3.885 4.120 0.006 0.000 0.252 77 V C 2.198 178.352 176.094 0.101 0.000 1.068 77 V CA 2.230 64.546 62.300 0.027 0.000 1.070 77 V CB -0.797 31.001 31.823 -0.042 0.000 0.664 77 V HN 0.674 nan 8.190 nan 0.000 0.461 78 E N -0.247 120.012 120.200 0.098 0.000 2.418 78 E HA -0.224 4.129 4.350 0.006 0.000 0.197 78 E C 1.823 178.490 176.600 0.112 0.000 1.026 78 E CA 0.911 57.364 56.400 0.088 0.000 0.862 78 E CB -0.167 29.566 29.700 0.055 0.000 0.799 78 E HN 0.516 nan 8.360 nan 0.000 0.518 79 K N -0.223 120.272 120.400 0.159 0.000 2.365 79 K HA 0.047 4.370 4.320 0.006 0.000 0.197 79 K C -0.028 176.628 176.600 0.094 0.000 1.042 79 K CA 0.170 56.518 56.287 0.102 0.000 0.987 79 K CB 0.058 32.597 32.500 0.065 0.000 0.779 79 K HN 0.018 nan 8.250 nan 0.000 0.484 80 W N 1.614 122.892 121.300 -0.037 0.000 2.202 80 W HA 0.022 4.675 4.660 -0.012 0.000 0.332 80 W C 0.962 177.442 176.519 -0.065 0.000 1.263 80 W CA -0.327 56.987 57.345 -0.050 0.000 1.223 80 W CB 0.464 29.887 29.460 -0.061 0.000 1.128 80 W HN 0.007 nan 8.180 nan 0.000 0.573 81 D N 0.378 120.835 120.400 0.096 0.000 2.234 81 D HA -0.054 4.590 4.640 0.006 0.000 0.205 81 D C 0.397 176.713 176.300 0.025 0.000 0.962 81 D CA 1.017 55.018 54.000 0.001 0.000 0.855 81 D CB 0.109 40.838 40.800 -0.119 0.000 0.951 81 D HN 0.203 nan 8.370 nan 0.000 0.500 82 S N -0.418 115.342 115.700 0.100 0.000 2.549 82 S HA 0.592 5.066 4.470 0.006 0.000 0.280 82 S C -3.020 171.630 174.600 0.083 0.000 1.109 82 S CA -1.704 56.538 58.200 0.069 0.000 0.905 82 S CB 2.446 65.665 63.200 0.031 0.000 1.081 82 S HN -0.302 nan 8.310 nan 0.000 0.477 83 P HA 0.151 nan 4.420 nan 0.000 0.263 83 P C -1.652 175.453 177.300 -0.325 0.000 1.195 83 P CA -1.033 61.977 63.100 -0.150 0.000 0.762 83 P CB 0.096 31.750 31.700 -0.076 0.000 0.799 84 P HA -0.152 nan 4.420 nan 0.000 0.218 84 P C 0.499 177.276 177.300 -0.873 0.000 1.148 84 P CA 1.666 63.946 63.100 -1.366 0.000 0.822 84 P CB -0.104 30.166 31.700 -2.382 0.000 0.784 85 F N 0.173 119.953 119.950 -0.284 0.000 2.645 85 F HA 0.233 4.763 4.527 0.006 0.000 0.300 85 F C 0.670 176.419 175.800 -0.084 0.000 1.115 85 F CA -0.332 57.579 58.000 -0.148 0.000 1.355 85 F CB -0.351 38.574 39.000 -0.125 0.000 1.026 85 F HN -0.117 nan 8.300 nan 0.000 0.536 86 E N 2.465 122.682 120.200 0.029 0.000 2.593 86 E HA 0.213 4.566 4.350 0.006 0.000 0.232 86 E C -2.553 174.076 176.600 0.048 0.000 1.026 86 E CA -2.179 54.247 56.400 0.043 0.000 0.772 86 E CB 0.867 30.582 29.700 0.026 0.000 1.310 86 E HN -0.066 nan 8.360 nan 0.000 0.413 87 P HA -0.016 nan 4.420 nan 0.000 0.261 87 P C -0.823 176.533 177.300 0.093 0.000 1.183 87 P CA 0.312 63.465 63.100 0.088 0.000 0.761 87 P CB 0.813 32.561 31.700 0.080 0.000 0.785 88 A N 3.441 126.342 122.820 0.136 0.000 2.414 88 A HA 0.458 4.782 4.320 0.006 0.000 0.306 88 A C -0.363 177.334 177.584 0.189 0.000 1.054 88 A CA -0.754 51.363 52.037 0.134 0.000 0.724 88 A CB 1.336 20.401 19.000 0.109 0.000 1.267 88 A HN 0.512 nan 8.150 nan 0.000 0.418 89 E N 1.395 121.677 120.200 0.136 0.000 2.200 89 E HA 0.545 4.898 4.350 0.006 0.000 0.283 89 E C -0.503 176.188 176.600 0.151 0.000 1.015 89 E CA -0.439 56.042 56.400 0.135 0.000 0.819 89 E CB 1.627 31.374 29.700 0.078 0.000 1.081 89 E HN 0.499 nan 8.360 nan 0.000 0.397 90 R N 2.631 123.260 120.500 0.215 0.000 2.563 90 R HA 0.044 4.388 4.340 0.006 0.000 0.262 90 R C -1.369 175.064 176.300 0.223 0.000 1.128 90 R CA -0.436 55.776 56.100 0.187 0.000 0.969 90 R CB 1.030 31.414 30.300 0.141 0.000 1.251 90 R HN 0.527 nan 8.270 nan 0.000 0.442 91 D N 2.743 123.219 120.400 0.126 0.000 2.686 91 D HA -0.186 4.457 4.640 0.006 0.000 0.235 91 D C 0.665 177.016 176.300 0.084 0.000 1.160 91 D CA 2.046 56.106 54.000 0.100 0.000 0.645 91 D CB -0.978 39.892 40.800 0.116 0.000 1.039 91 D HN 1.063 nan 8.370 nan 0.000 0.423 92 G N -0.301 108.536 108.800 0.062 0.000 2.179 92 G HA2 -0.367 3.597 3.960 0.006 0.000 0.257 92 G HA3 -0.367 3.597 3.960 0.006 0.000 0.257 92 G C 0.283 175.186 174.900 0.005 0.000 1.010 92 G CA 0.709 45.827 45.100 0.029 0.000 0.736 92 G HN 0.587 nan 8.290 nan 0.000 0.513 93 R N -1.431 119.077 120.500 0.013 0.000 2.771 93 R HA 0.667 5.011 4.340 0.006 0.000 0.274 93 R C -1.046 175.205 176.300 -0.082 0.000 0.987 93 R CA -1.094 54.941 56.100 -0.108 0.000 0.908 93 R CB 1.750 31.861 30.300 -0.315 0.000 1.213 93 R HN 0.208 nan 8.270 nan 0.000 0.468 94 L N 2.550 123.677 121.223 -0.159 0.000 2.265 94 L HA 0.423 4.767 4.340 0.006 0.000 0.289 94 L C -1.548 175.244 176.870 -0.131 0.000 1.033 94 L CA -0.184 54.626 54.840 -0.050 0.000 0.814 94 L CB 0.442 42.492 42.059 -0.017 0.000 1.203 94 L HN 0.448 nan 8.230 nan 0.000 0.423 95 Y N 3.695 124.039 120.300 0.074 0.000 2.387 95 Y HA 0.844 5.407 4.550 0.021 0.000 0.330 95 Y C 0.877 176.859 175.900 0.137 0.000 1.133 95 Y CA 0.016 58.187 58.100 0.118 0.000 1.152 95 Y CB 2.168 40.706 38.460 0.131 0.000 1.215 95 Y HN 0.775 nan 8.280 nan 0.000 0.466 96 G N 1.570 110.583 108.800 0.354 0.000 2.352 96 G HA2 0.275 4.238 3.960 0.006 0.000 0.303 96 G HA3 0.275 4.238 3.960 0.006 0.000 0.303 96 G C -2.046 172.974 174.900 0.199 0.000 1.593 96 G CA -1.462 43.755 45.100 0.194 0.000 0.963 96 G HN 0.555 nan 8.290 nan 0.000 0.685 97 R N 0.412 120.897 120.500 -0.025 0.000 2.449 97 R HA 0.530 4.873 4.340 0.006 0.000 0.296 97 R C 1.475 177.873 176.300 0.164 0.000 1.047 97 R CA 1.657 57.809 56.100 0.088 0.000 1.018 97 R CB 0.297 30.477 30.300 -0.199 0.000 0.962 97 R HN 2.436 nan 8.270 nan 0.000 0.428 98 G N 2.463 111.380 108.800 0.195 0.000 2.194 98 G HA2 -0.319 3.644 3.960 0.006 0.000 0.236 98 G HA3 -0.319 3.644 3.960 0.006 0.000 0.236 98 G C 0.906 175.877 174.900 0.117 0.000 0.987 98 G CA 0.405 45.602 45.100 0.163 0.000 0.635 98 G HN 0.877 nan 8.290 nan 0.000 0.520 99 A N 0.086 122.975 122.820 0.114 0.000 1.972 99 A HA 0.441 4.764 4.320 0.006 0.000 0.219 99 A C 2.619 180.230 177.584 0.045 0.000 1.169 99 A CA 2.875 54.955 52.037 0.071 0.000 0.635 99 A CB -0.506 18.528 19.000 0.055 0.000 0.810 99 A HN 1.773 nan 8.150 nan 0.000 0.446 100 A N -1.918 120.932 122.820 0.051 0.000 1.963 100 A HA 0.335 4.659 4.320 0.006 0.000 0.207 100 A C 0.989 178.602 177.584 0.048 0.000 1.243 100 A CA 0.973 53.027 52.037 0.029 0.000 0.728 100 A CB 0.099 19.101 19.000 0.003 0.000 0.895 100 A HN 0.447 nan 8.150 nan 0.000 0.467 104 T N 1.328 115.926 114.554 0.073 0.000 2.708 104 T HA -0.123 4.230 4.350 0.006 0.000 0.266 104 T C 1.769 176.535 174.700 0.111 0.000 1.037 104 T CA 2.083 64.223 62.100 0.068 0.000 1.146 104 T CB -0.198 68.697 68.868 0.044 0.000 0.865 104 T HN 0.109 nan 8.240 nan 0.000 0.435 105 S N 1.142 116.948 115.700 0.176 0.000 2.359 105 S HA -0.059 4.415 4.470 0.006 0.000 0.224 105 S C 2.050 176.851 174.600 0.334 0.000 1.035 105 S CA 1.079 59.493 58.200 0.356 0.000 1.018 105 S CB -0.504 62.970 63.200 0.457 0.000 0.876 105 S HN 0.418 nan 8.310 nan 0.000 0.448 106 I N 1.722 122.447 120.570 0.257 0.000 2.163 106 I HA -0.280 3.893 4.170 0.006 0.000 0.243 106 I C 2.722 178.823 176.117 -0.026 0.000 1.085 106 I CA 1.286 62.640 61.300 0.090 0.000 1.347 106 I CB -0.568 37.514 38.000 0.136 0.000 1.044 106 I HN 0.282 nan 8.210 nan 0.000 0.408 107 A N -0.049 122.789 122.820 0.030 0.000 1.902 107 A HA -0.240 4.084 4.320 0.006 0.000 0.217 107 A C 2.442 180.026 177.584 0.001 0.000 1.181 107 A CA 1.965 54.004 52.037 0.004 0.000 0.623 107 A CB -1.247 17.764 19.000 0.019 0.000 0.818 107 A HN 0.579 nan 8.150 nan 0.000 0.443 108 C N -2.218 117.118 119.300 0.059 0.000 2.425 108 C HA -0.058 4.405 4.460 0.006 0.000 0.277 108 C C 2.397 177.480 174.990 0.154 0.000 1.280 108 C CA 0.920 59.994 59.018 0.093 0.000 1.744 108 C CB -1.668 26.119 27.740 0.079 0.000 1.989 108 C HN 0.671 nan 8.230 nan 0.000 0.491 109 F N 1.181 121.073 119.950 -0.096 0.000 2.206 109 F HA -0.046 4.483 4.527 0.005 0.000 0.298 109 F C 2.216 177.819 175.800 -0.327 0.000 1.090 109 F CA 1.175 58.944 58.000 -0.385 0.000 1.323 109 F CB -0.331 37.850 39.000 -1.366 0.000 1.028 109 F HN -0.011 nan 8.300 nan 0.000 0.492 110 V N 0.343 120.116 119.914 -0.236 0.000 2.295 110 V HA -0.343 3.780 4.120 0.006 0.000 0.246 110 V C 2.638 178.589 176.094 -0.238 0.000 1.049 110 V CA 2.520 64.667 62.300 -0.256 0.000 1.024 110 V CB -1.265 30.462 31.823 -0.159 0.000 0.648 110 V HN 0.601 nan 8.190 nan 0.000 0.447 111 T N -1.385 113.077 114.554 -0.152 0.000 2.867 111 T HA -0.073 4.280 4.350 0.006 0.000 0.268 111 T C 1.885 176.515 174.700 -0.118 0.000 1.057 111 T CA 1.320 63.358 62.100 -0.104 0.000 1.136 111 T CB -0.397 68.437 68.868 -0.056 0.000 0.874 111 T HN 0.450 nan 8.240 nan 0.000 0.466 112 A N 0.656 123.369 122.820 -0.178 0.000 1.933 112 A HA -0.002 4.322 4.320 0.006 0.000 0.218 112 A C 2.739 180.192 177.584 -0.218 0.000 1.175 112 A CA 1.354 53.285 52.037 -0.176 0.000 0.628 112 A CB -1.429 17.459 19.000 -0.186 0.000 0.814 112 A HN 0.699 nan 8.150 nan 0.000 0.444 113 C N -0.519 118.542 119.300 -0.398 0.000 2.429 113 C HA -0.096 4.368 4.460 0.006 0.000 0.277 113 C C 2.650 177.656 174.990 0.027 0.000 1.262 113 C CA 1.184 60.071 59.018 -0.218 0.000 1.733 113 C CB -1.286 26.273 27.740 -0.301 0.000 2.010 113 C HN 0.694 nan 8.230 nan 0.000 0.483 114 E N 0.415 120.596 120.200 -0.033 0.000 2.051 114 E HA -0.176 4.177 4.350 0.006 0.000 0.192 114 E C 2.404 179.026 176.600 0.038 0.000 0.991 114 E CA 1.033 57.443 56.400 0.016 0.000 0.799 114 E CB -0.196 29.491 29.700 -0.021 0.000 0.748 114 E HN 0.605 nan 8.360 nan 0.000 0.449 115 R N -0.023 120.499 120.500 0.036 0.000 2.075 115 R HA -0.105 4.239 4.340 0.006 0.000 0.232 115 R C 2.309 178.682 176.300 0.120 0.000 1.126 115 R CA 1.168 57.301 56.100 0.057 0.000 0.963 115 R CB -0.408 29.922 30.300 0.050 0.000 0.858 115 R HN 0.168 nan 8.270 nan 0.000 0.435 116 F N 1.408 121.369 119.950 0.017 0.000 2.102 116 F HA -0.179 4.352 4.527 0.005 0.000 0.298 116 F C 2.051 177.938 175.800 0.146 0.000 1.105 116 F CA 1.237 59.294 58.000 0.094 0.000 1.239 116 F CB -0.307 38.681 39.000 -0.021 0.000 0.991 116 F HN -0.297 nan 8.300 nan 0.000 0.474 117 V N 0.535 120.483 119.914 0.057 0.000 2.490 117 V HA -0.282 3.842 4.120 0.006 0.000 0.250 117 V C 2.686 178.738 176.094 -0.070 0.000 1.061 117 V CA 1.690 63.986 62.300 -0.006 0.000 1.064 117 V CB -1.452 30.453 31.823 0.138 0.000 0.670 117 V HN 0.508 nan 8.190 nan 0.000 0.461 118 A N -0.824 121.967 122.820 -0.049 0.000 1.929 118 A HA -0.121 4.203 4.320 0.006 0.000 0.216 118 A C 2.302 179.801 177.584 -0.142 0.000 1.176 118 A CA 1.237 53.232 52.037 -0.071 0.000 0.628 118 A CB -0.243 18.734 19.000 -0.038 0.000 0.816 118 A HN 0.410 nan 8.150 nan 0.000 0.444 119 K N -0.693 119.590 120.400 -0.195 0.000 2.186 119 K HA 0.022 4.345 4.320 0.006 0.000 0.202 119 K C -0.146 176.008 176.600 -0.744 0.000 1.052 119 K CA 0.673 56.727 56.287 -0.389 0.000 0.965 119 K CB 0.033 32.337 32.500 -0.327 0.000 0.746 119 K HN 0.609 nan 8.250 nan 0.000 0.457 120 H N 0.674 119.529 119.070 -0.360 0.000 2.336 120 H HA 0.159 4.718 4.556 0.005 0.000 0.230 120 H C -1.941 173.216 175.328 -0.285 0.000 1.426 120 H CA -1.498 54.320 56.048 -0.384 0.000 1.359 120 H CB 1.138 30.468 29.762 -0.721 0.000 1.555 120 H HN -0.003 nan 8.280 nan 0.000 0.512 121 P HA -0.129 nan 4.420 nan 0.000 0.218 121 P C 0.262 177.471 177.300 -0.152 0.000 1.148 121 P CA 1.040 64.070 63.100 -0.117 0.000 0.822 121 P CB 0.316 31.952 31.700 -0.107 0.000 0.784 122 N N -0.858 117.769 118.700 -0.121 0.000 2.380 122 N HA 0.054 4.797 4.740 0.006 0.000 0.255 122 N C 0.106 175.550 175.510 -0.109 0.000 1.158 122 N CA -0.462 52.506 53.050 -0.136 0.000 0.878 122 N CB -0.646 37.795 38.487 -0.077 0.000 1.138 122 N HN 0.406 nan 8.380 nan 0.000 0.509 123 H N -0.832 118.225 119.070 -0.022 0.000 2.871 123 H HA 0.117 4.676 4.556 0.006 0.000 0.355 123 H C 0.121 175.491 175.328 0.070 0.000 1.092 123 H CA -0.116 55.960 56.048 0.047 0.000 1.420 123 H CB 0.535 30.355 29.762 0.096 0.000 1.400 123 H HN 0.113 nan 8.280 nan 0.000 0.604 124 Q N 1.481 121.440 119.800 0.266 0.000 2.318 124 Q HA 0.376 4.720 4.340 0.006 0.000 0.222 124 Q C 0.876 177.065 176.000 0.314 0.000 1.003 124 Q CA -0.103 55.813 55.803 0.187 0.000 0.936 124 Q CB 1.119 29.936 28.738 0.131 0.000 1.204 124 Q HN 1.125 nan 8.270 nan 0.000 0.524 125 G N 0.407 109.322 108.800 0.192 0.000 2.562 125 G HA2 -0.237 3.727 3.960 0.006 0.000 0.250 125 G HA3 -0.237 3.727 3.960 0.006 0.000 0.250 125 G C -0.731 174.296 174.900 0.211 0.000 1.269 125 G CA -0.275 44.936 45.100 0.184 0.000 0.919 125 G HN 0.592 nan 8.290 nan 0.000 0.574 126 S N -0.863 114.940 115.700 0.171 0.000 2.569 126 S HA 0.734 5.207 4.470 0.006 0.000 0.280 126 S C -0.364 174.286 174.600 0.083 0.000 1.111 126 S CA -0.477 57.798 58.200 0.126 0.000 0.887 126 S CB 1.820 65.065 63.200 0.074 0.000 1.095 126 S HN 0.769 nan 8.310 nan 0.000 0.476 127 I N 1.770 122.357 120.570 0.027 0.000 2.433 127 I HA 0.764 4.938 4.170 0.006 0.000 0.292 127 I C -0.149 176.024 176.117 0.094 0.000 1.001 127 I CA -0.555 60.804 61.300 0.098 0.000 1.119 127 I CB 1.718 39.825 38.000 0.179 0.000 1.289 127 I HN 0.720 nan 8.210 nan 0.000 0.438 128 A N 6.384 129.254 122.820 0.084 0.000 2.515 128 A HA 0.942 5.266 4.320 0.006 0.000 0.296 128 A C -1.568 175.989 177.584 -0.044 0.000 1.094 128 A CA -0.491 51.438 52.037 -0.180 0.000 0.718 128 A CB 1.624 20.162 19.000 -0.770 0.000 1.307 128 A HN 0.526 nan 8.150 nan 0.000 0.408 129 L N 0.936 122.096 121.223 -0.104 0.000 2.381 129 L HA 0.549 4.892 4.340 0.006 0.000 0.274 129 L C -0.639 176.316 176.870 0.143 0.000 0.988 129 L CA 0.005 54.885 54.840 0.066 0.000 0.824 129 L CB 1.791 43.914 42.059 0.107 0.000 1.263 129 L HN 0.665 nan 8.230 nan 0.000 0.410 130 L N 4.958 126.333 121.223 0.254 0.000 2.301 130 L HA 0.592 4.936 4.340 0.006 0.000 0.278 130 L C -1.159 175.837 176.870 0.209 0.000 1.022 130 L CA -0.247 54.816 54.840 0.372 0.000 0.854 130 L CB 0.403 42.703 42.059 0.402 0.000 1.226 130 L HN 0.443 nan 8.230 nan 0.000 0.429 131 I N 3.028 123.725 120.570 0.211 0.000 2.474 131 I HA 0.435 4.609 4.170 0.006 0.000 0.294 131 I C 0.191 176.401 176.117 0.155 0.000 1.005 131 I CA -0.281 61.119 61.300 0.166 0.000 1.113 131 I CB 1.878 39.972 38.000 0.156 0.000 1.289 131 I HN 0.388 nan 8.210 nan 0.000 0.436 132 T N 2.211 116.854 114.554 0.147 0.000 2.907 132 T HA 0.340 4.694 4.350 0.006 0.000 0.292 132 T C 0.687 175.464 174.700 0.129 0.000 1.043 132 T CA -0.339 61.839 62.100 0.129 0.000 1.003 132 T CB 1.314 70.249 68.868 0.112 0.000 1.084 132 T HN 0.705 nan 8.240 nan 0.000 0.483 133 S N 1.708 117.456 115.700 0.081 0.000 2.577 133 S HA 0.238 4.711 4.470 0.006 0.000 0.219 133 S C 0.042 174.678 174.600 0.062 0.000 0.962 133 S CA -0.202 58.038 58.200 0.067 0.000 0.921 133 S CB 0.030 63.235 63.200 0.008 0.000 0.789 133 S HN 0.655 nan 8.310 nan 0.000 0.497 134 D N 0.856 121.288 120.400 0.054 0.000 2.364 134 D HA 0.253 4.897 4.640 0.006 0.000 0.251 134 D C 0.289 176.584 176.300 -0.008 0.000 1.282 134 D CA -0.214 53.796 54.000 0.017 0.000 0.927 134 D CB 1.102 41.904 40.800 0.004 0.000 1.267 134 D HN 0.144 nan 8.370 nan 0.000 0.531 135 E N 1.842 121.993 120.200 -0.081 0.000 2.332 135 E HA 0.019 4.372 4.350 0.006 0.000 0.202 135 E C 0.681 177.161 176.600 -0.199 0.000 0.877 135 E CA 0.300 56.596 56.400 -0.173 0.000 0.979 135 E CB 0.560 29.996 29.700 -0.440 0.000 0.969 135 E HN 0.383 nan 8.360 nan 0.000 0.495 136 E N 0.446 120.513 120.200 -0.222 0.000 2.299 136 E HA 0.039 4.392 4.350 0.006 0.000 0.193 136 E C 1.166 177.719 176.600 -0.078 0.000 0.998 136 E CA 0.506 56.819 56.400 -0.145 0.000 0.851 136 E CB 0.370 30.001 29.700 -0.116 0.000 0.795 136 E HN 0.195 nan 8.360 nan 0.000 0.492 137 G N 1.945 110.716 108.800 -0.049 0.000 2.975 137 G HA2 -0.009 3.955 3.960 0.006 0.000 0.159 137 G HA3 -0.009 3.955 3.960 0.006 0.000 0.159 137 G C 0.599 175.492 174.900 -0.012 0.000 1.525 137 G CA 0.424 45.508 45.100 -0.027 0.000 1.075 137 G HN 0.109 nan 8.290 nan 0.000 0.574 138 D N -1.091 119.306 120.400 -0.005 0.000 2.224 138 D HA 0.154 4.797 4.640 0.006 0.000 0.205 138 D C 1.641 177.947 176.300 0.010 0.000 0.965 138 D CA 1.433 55.436 54.000 0.004 0.000 0.852 138 D CB -0.351 40.448 40.800 -0.001 0.000 0.947 138 D HN 1.104 nan 8.370 nan 0.000 0.494 139 A N -0.724 122.094 122.820 -0.004 0.000 2.826 139 A HA -0.239 4.085 4.320 0.006 0.000 0.274 139 A C 1.450 178.988 177.584 -0.076 0.000 1.443 139 A CA 1.174 53.201 52.037 -0.018 0.000 0.833 139 A CB -2.457 16.572 19.000 0.049 0.000 1.023 139 A HN 0.427 nan 8.150 nan 0.000 0.600 140 L N -1.227 119.956 121.223 -0.067 0.000 2.141 140 L HA -0.065 4.278 4.340 0.006 0.000 0.209 140 L C 1.193 177.969 176.870 -0.156 0.000 1.094 140 L CA 1.512 56.288 54.840 -0.107 0.000 0.763 140 L CB -0.157 41.864 42.059 -0.063 0.000 0.908 140 L HN 0.405 nan 8.230 nan 0.000 0.437 141 D N -0.540 119.799 120.400 -0.101 0.000 2.501 141 D HA 0.170 4.813 4.640 0.006 0.000 0.226 141 D C 0.923 177.207 176.300 -0.026 0.000 1.198 141 D CA 0.224 54.178 54.000 -0.076 0.000 0.830 141 D CB 0.682 41.516 40.800 0.058 0.000 1.014 141 D HN 0.198 nan 8.370 nan 0.000 0.496 142 G N 0.007 108.746 108.800 -0.101 0.000 3.434 142 G HA2 0.020 3.983 3.960 0.006 0.000 0.192 142 G HA3 0.020 3.983 3.960 0.006 0.000 0.192 142 G C 1.245 176.086 174.900 -0.097 0.000 1.704 142 G CA 0.161 45.236 45.100 -0.042 0.000 0.936 142 G HN 0.011 nan 8.290 nan 0.000 0.623 143 T N 0.376 114.870 114.554 -0.100 0.000 2.737 143 T HA -0.189 4.165 4.350 0.006 0.000 0.269 143 T C 2.438 176.971 174.700 -0.278 0.000 1.040 143 T CA 2.104 64.146 62.100 -0.097 0.000 1.142 143 T CB -0.535 68.357 68.868 0.039 0.000 0.861 143 T HN 0.429 nan 8.240 nan 0.000 0.456 144 T N 1.094 115.256 114.554 -0.654 0.000 2.720 144 T HA -0.125 4.228 4.350 0.006 0.000 0.268 144 T C 1.942 176.375 174.700 -0.445 0.000 1.037 144 T CA 1.307 62.936 62.100 -0.785 0.000 1.144 144 T CB -0.209 67.878 68.868 -1.300 0.000 0.864 144 T HN 0.411 nan 8.240 nan 0.000 0.444 145 K N 0.166 120.306 120.400 -0.433 0.000 2.097 145 K HA -0.001 4.322 4.320 0.006 0.000 0.205 145 K C 2.241 178.676 176.600 -0.275 0.000 1.050 145 K CA 1.047 57.028 56.287 -0.509 0.000 0.938 145 K CB -0.198 31.691 32.500 -1.019 0.000 0.718 145 K HN 0.248 nan 8.250 nan 0.000 0.442 146 V N 1.107 120.949 119.914 -0.121 0.000 2.295 146 V HA -0.221 3.902 4.120 0.006 0.000 0.246 146 V C 2.327 178.322 176.094 -0.165 0.000 1.049 146 V CA 1.451 63.717 62.300 -0.056 0.000 1.024 146 V CB -0.415 31.400 31.823 -0.014 0.000 0.648 146 V HN 0.047 nan 8.190 nan 0.000 0.447 147 V N 0.471 120.282 119.914 -0.172 0.000 2.282 147 V HA -0.306 3.818 4.120 0.006 0.000 0.249 147 V C 2.329 178.325 176.094 -0.163 0.000 1.057 147 V CA 2.362 64.561 62.300 -0.168 0.000 1.032 147 V CB -0.792 30.964 31.823 -0.111 0.000 0.645 147 V HN 0.556 nan 8.190 nan 0.000 0.447 148 D N -0.087 120.213 120.400 -0.167 0.000 2.104 148 D HA -0.139 4.505 4.640 0.006 0.000 0.194 148 D C 2.163 178.389 176.300 -0.123 0.000 0.994 148 D CA 1.364 55.279 54.000 -0.143 0.000 0.830 148 D CB -0.473 40.226 40.800 -0.168 0.000 0.959 148 D HN 0.324 nan 8.370 nan 0.000 0.452 149 V N 0.971 120.813 119.914 -0.120 0.000 2.295 149 V HA -0.221 3.902 4.120 0.006 0.000 0.246 149 V C 2.630 178.644 176.094 -0.132 0.000 1.049 149 V CA 1.239 63.488 62.300 -0.086 0.000 1.024 149 V CB -0.505 31.303 31.823 -0.026 0.000 0.648 149 V HN 0.200 nan 8.190 nan 0.000 0.447 150 L N -0.603 120.490 121.223 -0.217 0.000 2.056 150 L HA -0.195 4.149 4.340 0.006 0.000 0.207 150 L C 2.585 179.353 176.870 -0.171 0.000 1.078 150 L CA 1.763 56.439 54.840 -0.272 0.000 0.749 150 L CB -0.640 41.131 42.059 -0.481 0.000 0.901 150 L HN 0.258 nan 8.230 nan 0.000 0.433 151 K N 0.172 120.486 120.400 -0.143 0.000 2.057 151 K HA -0.170 4.154 4.320 0.006 0.000 0.207 151 K C 2.200 178.756 176.600 -0.073 0.000 1.049 151 K CA 1.316 57.545 56.287 -0.097 0.000 0.931 151 K CB -0.149 32.300 32.500 -0.086 0.000 0.714 151 K HN 0.284 nan 8.250 nan 0.000 0.440 152 A N 1.890 124.667 122.820 -0.073 0.000 1.940 152 A HA -0.194 4.130 4.320 0.006 0.000 0.219 152 A C 1.760 179.319 177.584 -0.041 0.000 1.176 152 A CA 1.716 53.722 52.037 -0.052 0.000 0.631 152 A CB -0.484 18.486 19.000 -0.049 0.000 0.814 152 A HN 0.449 nan 8.150 nan 0.000 0.446 153 R N -1.272 119.200 120.500 -0.047 0.000 2.515 153 R HA 0.136 4.479 4.340 0.006 0.000 0.294 153 R C -0.880 175.405 176.300 -0.025 0.000 1.021 153 R CA 0.400 56.482 56.100 -0.030 0.000 1.081 153 R CB -0.368 29.918 30.300 -0.024 0.000 1.263 153 R HN 0.197 nan 8.270 nan 0.000 0.557 154 D N 1.874 122.254 120.400 -0.033 0.000 2.751 154 D HA -0.177 4.467 4.640 0.006 0.000 0.233 154 D C -0.745 175.545 176.300 -0.017 0.000 1.149 154 D CA 1.274 55.258 54.000 -0.026 0.000 0.682 154 D CB -0.647 40.145 40.800 -0.013 0.000 1.068 154 D HN 0.683 nan 8.370 nan 0.000 0.429 155 E N 0.846 121.026 120.200 -0.033 0.000 2.026 155 E HA 0.309 4.662 4.350 0.006 0.000 0.253 155 E C 0.279 176.867 176.600 -0.021 0.000 1.056 155 E CA -0.389 56.009 56.400 -0.002 0.000 0.927 155 E CB 0.163 29.862 29.700 -0.003 0.000 1.172 155 E HN 0.259 nan 8.360 nan 0.000 0.445 156 L N 3.599 124.826 121.223 0.006 0.000 2.416 156 L HA 0.493 4.837 4.340 0.006 0.000 0.262 156 L C 0.285 177.182 176.870 0.044 0.000 1.093 156 L CA -1.009 53.830 54.840 -0.002 0.000 0.801 156 L CB 1.073 43.119 42.059 -0.020 0.000 1.191 156 L HN 0.448 nan 8.230 nan 0.000 0.459 157 I N 0.461 121.045 120.570 0.023 0.000 2.412 157 I HA 0.147 4.321 4.170 0.006 0.000 0.296 157 I C 0.568 176.650 176.117 -0.059 0.000 0.987 157 I CA -0.276 61.051 61.300 0.044 0.000 1.180 157 I CB 1.916 39.966 38.000 0.083 0.000 1.340 157 I HN 0.645 nan 8.210 nan 0.000 0.455 158 D N 4.264 124.591 120.400 -0.122 0.000 2.144 158 D HA -0.024 4.620 4.640 0.006 0.000 0.207 158 D C -0.556 175.389 176.300 -0.591 0.000 0.970 158 D CA 1.706 55.452 54.000 -0.425 0.000 0.853 158 D CB 0.309 40.752 40.800 -0.595 0.000 1.007 158 D HN 0.321 nan 8.370 nan 0.000 0.469 159 Y N -0.233 120.086 120.300 0.032 0.000 2.373 159 Y HA 0.351 4.904 4.550 0.006 0.000 0.336 159 Y C -0.406 175.500 175.900 0.010 0.000 0.979 159 Y CA -1.103 57.007 58.100 0.017 0.000 1.080 159 Y CB 1.894 40.362 38.460 0.013 0.000 1.190 159 Y HN -0.106 nan 8.280 nan 0.000 0.446 160 C N 5.448 124.821 119.300 0.121 0.000 2.408 160 C HA 0.830 5.294 4.460 0.006 0.000 0.321 160 C C -0.823 174.161 174.990 -0.010 0.000 1.245 160 C CA -0.754 58.286 59.018 0.036 0.000 1.523 160 C CB -0.646 27.096 27.740 0.004 0.000 2.178 160 C HN 0.741 nan 8.230 nan 0.000 0.488 161 I N 6.292 126.803 120.570 -0.099 0.000 2.355 161 I HA 0.360 4.534 4.170 0.006 0.000 0.288 161 I C -0.039 175.874 176.117 -0.340 0.000 0.999 161 I CA -0.058 61.159 61.300 -0.138 0.000 1.163 161 I CB 1.670 39.605 38.000 -0.109 0.000 1.316 161 I HN 0.416 nan 8.210 nan 0.000 0.454 162 V N 5.451 125.210 119.914 -0.259 0.000 2.432 162 V HA 0.319 4.442 4.120 0.006 0.000 0.275 162 V C 1.317 177.211 176.094 -0.334 0.000 1.043 162 V CA -0.426 61.650 62.300 -0.372 0.000 0.925 162 V CB 1.192 32.916 31.823 -0.165 0.000 0.985 162 V HN 0.951 nan 8.190 nan 0.000 0.466 163 G N 3.299 111.755 108.800 -0.573 0.000 3.234 163 G HA2 0.016 3.980 3.960 0.006 0.000 0.221 163 G HA3 0.016 3.980 3.960 0.006 0.000 0.221 163 G C 0.456 175.388 174.900 0.054 0.000 1.229 163 G CA -0.234 44.813 45.100 -0.088 0.000 0.909 163 G HN 0.658 nan 8.290 nan 0.000 0.510 164 E N 1.281 121.490 120.200 0.014 0.000 2.418 164 E HA 0.077 4.431 4.350 0.006 0.000 0.261 164 E C -2.235 174.407 176.600 0.071 0.000 1.070 164 E CA -1.613 54.826 56.400 0.064 0.000 0.931 164 E CB 0.679 30.420 29.700 0.068 0.000 0.954 164 E HN 0.118 nan 8.360 nan 0.000 0.439 165 P HA 0.005 nan 4.420 nan 0.000 0.270 165 P C 0.349 177.662 177.300 0.022 0.000 1.242 165 P CA 0.266 63.388 63.100 0.037 0.000 0.768 165 P CB 0.306 32.015 31.700 0.016 0.000 0.820 166 T N -0.474 114.093 114.554 0.021 0.000 2.975 166 T HA 0.338 4.691 4.350 0.006 0.000 0.257 166 T C 0.854 175.553 174.700 -0.002 0.000 1.003 166 T CA -0.109 61.996 62.100 0.009 0.000 0.932 166 T CB 0.071 68.949 68.868 0.017 0.000 1.087 166 T HN 0.363 nan 8.240 nan 0.000 0.512 167 A N 1.202 124.020 122.820 -0.004 0.000 2.407 167 A HA 0.605 4.928 4.320 0.006 0.000 0.248 167 A C 1.443 179.018 177.584 -0.016 0.000 1.082 167 A CA -0.422 51.608 52.037 -0.011 0.000 0.785 167 A CB 0.436 19.426 19.000 -0.016 0.000 1.020 167 A HN 0.165 nan 8.150 nan 0.000 0.489 168 V N 1.062 120.967 119.914 -0.015 0.000 2.446 168 V HA -0.020 4.104 4.120 0.006 0.000 0.244 168 V C 1.460 177.543 176.094 -0.019 0.000 1.039 168 V CA 2.296 64.587 62.300 -0.016 0.000 1.045 168 V CB -0.404 31.411 31.823 -0.013 0.000 0.681 168 V HN 1.029 nan 8.190 nan 0.000 0.459 169 D N -1.335 119.054 120.400 -0.018 0.000 2.845 169 D HA 0.148 4.792 4.640 0.006 0.000 0.155 169 D C 0.306 176.593 176.300 -0.022 0.000 1.490 169 D CA -0.122 53.865 54.000 -0.020 0.000 1.548 169 D CB 0.585 41.375 40.800 -0.017 0.000 1.523 169 D HN 0.205 nan 8.370 nan 0.000 0.233 170 K N 2.093 122.481 120.400 -0.020 0.000 2.350 170 K HA 0.183 4.507 4.320 0.006 0.000 0.279 170 K C 0.307 176.893 176.600 -0.024 0.000 1.027 170 K CA -0.369 55.906 56.287 -0.022 0.000 0.969 170 K CB 1.281 33.770 32.500 -0.018 0.000 0.954 170 K HN 0.157 nan 8.250 nan 0.000 0.474 171 L N 2.859 124.063 121.223 -0.030 0.000 2.601 171 L HA -0.044 4.299 4.340 0.006 0.000 0.277 171 L C 0.996 177.847 176.870 -0.032 0.000 1.219 171 L CA 1.951 56.769 54.840 -0.037 0.000 0.915 171 L CB -0.533 41.495 42.059 -0.051 0.000 1.160 171 L HN 1.051 nan 8.230 nan 0.000 0.494 172 G N 3.371 112.154 108.800 -0.027 0.000 2.176 172 G HA2 -0.269 3.694 3.960 0.006 0.000 0.253 172 G HA3 -0.269 3.694 3.960 0.006 0.000 0.253 172 G C 0.080 174.973 174.900 -0.011 0.000 0.979 172 G CA 0.371 45.460 45.100 -0.018 0.000 0.641 172 G HN 0.885 nan 8.290 nan 0.000 0.530 176 K N 3.998 124.385 120.400 -0.021 0.000 2.159 176 K HA 0.402 4.725 4.320 0.006 0.000 0.266 176 K C 0.074 176.630 176.600 -0.074 0.000 0.975 176 K CA -0.503 55.746 56.287 -0.063 0.000 0.865 176 K CB 1.672 34.139 32.500 -0.057 0.000 1.087 176 K HN 0.819 nan 8.250 nan 0.000 0.446 177 N N 0.386 118.998 118.700 -0.147 0.000 2.197 177 N HA 0.137 4.880 4.740 0.006 0.000 0.228 177 N C 0.270 175.625 175.510 -0.259 0.000 1.212 177 N CA -0.319 52.635 53.050 -0.159 0.000 0.883 177 N CB 1.201 39.577 38.487 -0.184 0.000 1.107 177 N HN 0.637 nan 8.380 nan 0.000 0.519 178 G N -0.220 108.349 108.800 -0.385 0.000 2.315 178 G HA2 0.428 4.392 3.960 0.006 0.000 0.294 178 G HA3 0.428 4.392 3.960 0.006 0.000 0.294 178 G C -1.897 172.500 174.900 -0.839 0.000 1.300 178 G CA -0.838 43.798 45.100 -0.774 0.000 0.843 178 G HN 0.112 nan 8.290 nan 0.000 0.527 179 R N -0.586 119.253 120.500 -1.102 0.000 2.707 179 R HA 0.595 4.938 4.340 0.006 0.000 0.272 179 R C -0.465 175.723 176.300 -0.185 0.000 1.011 179 R CA -0.979 54.802 56.100 -0.531 0.000 0.893 179 R CB 1.798 31.836 30.300 -0.436 0.000 1.233 179 R HN 0.626 nan 8.270 nan 0.000 0.464 180 R N -0.259 120.229 120.500 -0.020 0.000 2.679 180 R HA 0.411 4.755 4.340 0.006 0.000 0.269 180 R C 0.902 177.027 176.300 -0.291 0.000 1.076 180 R CA 0.445 56.486 56.100 -0.099 0.000 1.160 180 R CB 0.282 30.555 30.300 -0.044 0.000 1.054 180 R HN 0.803 nan 8.270 nan 0.000 0.507 181 G N -0.720 107.661 108.800 -0.699 0.000 2.580 181 G HA2 0.355 4.318 3.960 0.006 0.000 0.278 181 G HA3 0.355 4.318 3.960 0.006 0.000 0.278 181 G C -0.933 173.710 174.900 -0.427 0.000 1.212 181 G CA -0.298 44.303 45.100 -0.831 0.000 0.939 181 G HN 0.396 nan 8.290 nan 0.000 0.513 182 S N -0.934 114.751 115.700 -0.025 0.000 2.677 182 S HA 0.516 4.989 4.470 0.006 0.000 0.283 182 S C -1.462 173.357 174.600 0.366 0.000 1.159 182 S CA -0.639 57.685 58.200 0.206 0.000 1.001 182 S CB 1.173 64.432 63.200 0.099 0.000 1.032 182 S HN 0.822 nan 8.310 nan 0.000 0.487 183 L N 4.505 125.998 121.223 0.449 0.000 2.406 183 L HA 0.765 5.108 4.340 0.006 0.000 0.272 183 L C -0.836 176.270 176.870 0.394 0.000 0.980 183 L CA 0.198 55.265 54.840 0.379 0.000 0.831 183 L CB 1.904 44.091 42.059 0.214 0.000 1.253 183 L HN 0.608 nan 8.230 nan 0.000 0.406 184 S N 2.522 118.378 115.700 0.260 0.000 2.537 184 S HA 0.946 5.420 4.470 0.006 0.000 0.301 184 S C -0.220 174.280 174.600 -0.167 0.000 1.092 184 S CA -0.363 57.849 58.200 0.020 0.000 1.048 184 S CB 1.782 64.954 63.200 -0.048 0.000 1.053 184 S HN 0.945 nan 8.310 nan 0.000 0.501 185 G N 1.228 109.480 108.800 -0.914 0.000 2.591 185 G HA2 0.519 4.483 3.960 0.006 0.000 0.306 185 G HA3 0.519 4.483 3.960 0.006 0.000 0.306 185 G C -1.315 172.922 174.900 -1.104 0.000 1.334 185 G CA -0.644 43.606 45.100 -1.417 0.000 0.981 185 G HN 0.507 nan 8.290 nan 0.000 0.491 186 N N 1.390 119.689 118.700 -0.669 0.000 2.626 186 N HA 0.362 5.106 4.740 0.006 0.000 0.242 186 N C -1.208 174.123 175.510 -0.299 0.000 1.005 186 N CA -0.611 52.208 53.050 -0.385 0.000 0.905 186 N CB 1.299 39.639 38.487 -0.246 0.000 1.128 186 N HN 0.358 nan 8.380 nan 0.000 0.512 187 L N 3.004 124.092 121.223 -0.225 0.000 2.275 187 L HA 0.604 4.947 4.340 0.006 0.000 0.288 187 L C -0.576 176.215 176.870 -0.132 0.000 1.046 187 L CA 0.054 54.804 54.840 -0.151 0.000 0.805 187 L CB 1.319 43.315 42.059 -0.104 0.000 1.193 187 L HN 0.453 nan 8.230 nan 0.000 0.426 188 T N 4.956 119.476 114.554 -0.057 0.000 2.842 188 T HA 0.408 4.761 4.350 0.006 0.000 0.308 188 T C -0.457 174.246 174.700 0.004 0.000 1.041 188 T CA -0.349 61.722 62.100 -0.048 0.000 0.964 188 T CB 0.866 69.719 68.868 -0.026 0.000 0.972 188 T HN 0.328 nan 8.240 nan 0.000 0.460 189 V N 3.976 123.854 119.914 -0.060 0.000 2.488 189 V HA 0.258 4.381 4.120 0.006 0.000 0.277 189 V C 0.570 176.679 176.094 0.025 0.000 1.046 189 V CA -0.608 61.693 62.300 0.001 0.000 0.986 189 V CB 0.765 32.538 31.823 -0.084 0.000 0.989 189 V HN 0.618 nan 8.190 nan 0.000 0.475 190 K N 3.135 123.573 120.400 0.064 0.000 2.183 190 K HA 0.740 5.063 4.320 0.006 0.000 0.274 190 K C 0.513 177.140 176.600 0.045 0.000 1.009 190 K CA 0.024 56.336 56.287 0.040 0.000 0.888 190 K CB 1.600 34.120 32.500 0.034 0.000 1.078 190 K HN 1.068 nan 8.250 nan 0.000 0.459 191 G N 0.689 109.505 108.800 0.027 0.000 3.259 191 G HA2 0.549 4.512 3.960 0.006 0.000 0.178 191 G HA3 0.549 4.512 3.960 0.006 0.000 0.178 191 G C -1.137 173.769 174.900 0.009 0.000 1.129 191 G CA -0.448 44.667 45.100 0.024 0.000 0.816 191 G HN 0.480 nan 8.290 nan 0.000 0.634 192 K N 0.658 121.057 120.400 -0.001 0.000 2.656 192 K HA 0.271 4.595 4.320 0.006 0.000 0.253 192 K C -0.761 175.830 176.600 -0.014 0.000 1.002 192 K CA -0.441 55.842 56.287 -0.007 0.000 0.880 192 K CB 1.880 34.375 32.500 -0.008 0.000 1.232 192 K HN 0.586 nan 8.250 nan 0.000 0.456 193 Q N 2.018 121.810 119.800 -0.013 0.000 2.386 193 Q HA 0.351 4.695 4.340 0.006 0.000 0.282 193 Q C -0.419 175.573 176.000 -0.014 0.000 1.050 193 Q CA 0.735 56.529 55.803 -0.015 0.000 0.918 193 Q CB 0.730 29.460 28.738 -0.013 0.000 1.266 193 Q HN 0.828 nan 8.270 nan 0.000 0.423 194 G N 1.474 110.270 108.800 -0.008 0.000 2.523 194 G HA2 0.091 4.055 3.960 0.006 0.000 0.291 194 G HA3 0.091 4.055 3.960 0.006 0.000 0.291 194 G C -1.989 172.942 174.900 0.053 0.000 1.450 194 G CA -0.763 44.348 45.100 0.018 0.000 0.790 194 G HN 0.722 nan 8.290 nan 0.000 0.496 195 H N 0.505 119.599 119.070 0.041 0.000 2.764 195 H HA 0.217 4.777 4.556 0.006 0.000 0.341 195 H C 1.389 176.778 175.328 0.102 0.000 1.072 195 H CA 0.148 56.254 56.048 0.096 0.000 1.444 195 H CB 1.398 31.271 29.762 0.184 0.000 1.458 195 H HN 0.377 nan 8.280 nan 0.000 0.572 196 I N 4.165 124.668 120.570 -0.113 0.000 2.335 196 I HA -0.289 3.885 4.170 0.006 0.000 0.251 196 I C 2.106 178.340 176.117 0.196 0.000 1.129 196 I CA 1.612 62.929 61.300 0.028 0.000 1.402 196 I CB -0.113 37.837 38.000 -0.082 0.000 1.069 196 I HN 0.739 nan 8.210 nan 0.000 0.424 197 A N -0.976 122.130 122.820 0.476 0.000 2.239 197 A HA -0.068 4.256 4.320 0.006 0.000 0.209 197 A C 0.322 177.745 177.584 -0.268 0.000 1.171 197 A CA 0.718 52.786 52.037 0.053 0.000 0.768 197 A CB -0.518 18.391 19.000 -0.152 0.000 0.790 197 A HN 0.562 nan 8.150 nan 0.000 0.478 198 Y N -0.891 119.496 120.300 0.145 0.000 2.470 198 Y HA 0.265 4.818 4.550 0.006 0.000 0.352 198 Y C -1.812 174.028 175.900 -0.100 0.000 0.967 198 Y CA -2.050 56.073 58.100 0.038 0.000 1.121 198 Y CB 0.841 39.237 38.460 -0.108 0.000 1.149 198 Y HN 0.170 nan 8.280 nan 0.000 0.641 199 P HA -0.238 nan 4.420 nan 0.000 0.218 199 P C 1.308 178.645 177.300 0.062 0.000 1.148 199 P CA 1.838 64.993 63.100 0.091 0.000 0.822 199 P CB 0.061 31.821 31.700 0.099 0.000 0.784 200 H N -0.692 118.419 119.070 0.069 0.000 2.545 200 H HA 0.061 4.621 4.556 0.006 0.000 0.282 200 H C 1.430 176.794 175.328 0.060 0.000 1.020 200 H CA 0.563 56.645 56.048 0.058 0.000 1.243 200 H CB -1.137 28.660 29.762 0.059 0.000 1.377 200 H HN 0.207 nan 8.280 nan 0.000 0.581 201 L N 0.258 121.246 121.223 -0.391 0.000 2.667 201 L HA 0.497 4.840 4.340 0.006 0.000 0.232 201 L C 0.848 177.654 176.870 -0.105 0.000 1.138 201 L CA 0.046 54.747 54.840 -0.232 0.000 0.921 201 L CB 0.204 42.088 42.059 -0.292 0.000 1.180 201 L HN 0.281 nan 8.230 nan 0.000 0.487 202 A N 0.262 123.040 122.820 -0.070 0.000 2.530 202 A HA 0.836 5.159 4.320 0.006 0.000 0.288 202 A C -0.970 176.598 177.584 -0.027 0.000 1.172 202 A CA -0.441 51.573 52.037 -0.039 0.000 0.733 202 A CB 1.699 20.679 19.000 -0.033 0.000 1.320 202 A HN 0.052 nan 8.150 nan 0.000 0.419 203 I N 1.747 122.303 120.570 -0.023 0.000 2.468 203 I HA 0.225 4.399 4.170 0.006 0.000 0.284 203 I C -0.689 175.412 176.117 -0.028 0.000 1.038 203 I CA -0.629 60.663 61.300 -0.013 0.000 1.083 203 I CB 1.708 39.715 38.000 0.012 0.000 1.223 203 I HN 0.598 nan 8.210 nan 0.000 0.443 204 N N 9.090 127.747 118.700 -0.073 0.000 2.401 204 N HA 0.205 4.949 4.740 0.006 0.000 0.255 204 N C -1.603 173.922 175.510 0.025 0.000 1.110 204 N CA -1.852 51.141 53.050 -0.094 0.000 0.949 204 N CB 1.638 39.897 38.487 -0.380 0.000 1.110 204 N HN 0.318 nan 8.380 nan 0.000 0.490 205 P HA -0.091 nan 4.420 nan 0.000 0.221 205 P C 1.245 178.645 177.300 0.168 0.000 1.150 205 P CA 0.671 63.829 63.100 0.097 0.000 0.800 205 P CB 0.530 32.260 31.700 0.050 0.000 0.787 206 V N 0.439 120.466 119.914 0.189 0.000 2.379 206 V HA -0.202 3.922 4.120 0.006 0.000 0.245 206 V C 2.616 178.887 176.094 0.295 0.000 1.044 206 V CA 1.692 64.144 62.300 0.253 0.000 1.036 206 V CB -1.657 30.306 31.823 0.235 0.000 0.664 206 V HN 0.253 nan 8.190 nan 0.000 0.453 207 H N 0.595 119.711 119.070 0.076 0.000 2.395 207 H HA -0.109 4.451 4.556 0.006 0.000 0.299 207 H C 2.566 177.931 175.328 0.061 0.000 1.070 207 H CA 1.688 57.768 56.048 0.052 0.000 1.356 207 H CB -0.092 29.695 29.762 0.041 0.000 1.401 207 H HN 0.608 nan 8.280 nan 0.000 0.524 208 T N -0.642 114.047 114.554 0.225 0.000 2.867 208 T HA -0.182 4.172 4.350 0.006 0.000 0.268 208 T C 1.827 176.643 174.700 0.195 0.000 1.057 208 T CA 0.760 62.967 62.100 0.177 0.000 1.136 208 T CB -0.577 68.390 68.868 0.164 0.000 0.874 208 T HN 0.180 nan 8.240 nan 0.000 0.466 209 F N 2.553 122.530 119.950 0.045 0.000 2.325 209 F HA 0.425 4.955 4.527 0.006 0.000 0.299 209 F C 2.467 178.239 175.800 -0.046 0.000 1.090 209 F CA -0.345 57.657 58.000 0.004 0.000 1.392 209 F CB -0.960 38.047 39.000 0.011 0.000 1.053 209 F HN 0.285 nan 8.300 nan 0.000 0.521 210 A N 1.984 124.733 122.820 -0.118 0.000 1.881 210 A HA -0.237 4.086 4.320 0.006 0.000 0.219 210 A C 0.016 177.367 177.584 -0.388 0.000 1.215 210 A CA 2.331 54.210 52.037 -0.263 0.000 0.648 210 A CB -2.431 16.475 19.000 -0.156 0.000 0.832 210 A HN 0.382 nan 8.150 nan 0.000 0.455 211 P HA -0.109 nan 4.420 nan 0.000 0.217 211 P C 1.489 178.332 177.300 -0.761 0.000 1.150 211 P CA 1.965 64.725 63.100 -0.567 0.000 0.832 211 P CB -0.196 31.137 31.700 -0.612 0.000 0.787 212 A N -0.173 122.249 122.820 -0.663 0.000 1.929 212 A HA -0.101 4.222 4.320 0.006 0.000 0.216 212 A C 2.201 179.459 177.584 -0.544 0.000 1.176 212 A CA 1.147 52.928 52.037 -0.428 0.000 0.628 212 A CB -1.539 17.374 19.000 -0.145 0.000 0.816 212 A HN 0.173 nan 8.150 nan 0.000 0.444 213 L N -0.508 120.141 121.223 -0.957 0.000 2.012 213 L HA -0.134 4.209 4.340 0.006 0.000 0.210 213 L C 2.206 178.850 176.870 -0.376 0.000 1.073 213 L CA 2.154 56.501 54.840 -0.821 0.000 0.748 213 L CB -0.676 40.811 42.059 -0.953 0.000 0.891 213 L HN 0.336 nan 8.230 nan 0.000 0.431 214 L N -0.122 120.894 121.223 -0.345 0.000 2.017 214 L HA -0.208 4.136 4.340 0.006 0.000 0.208 214 L C 2.528 179.287 176.870 -0.185 0.000 1.073 214 L CA 2.235 56.947 54.840 -0.214 0.000 0.745 214 L CB -0.853 41.088 42.059 -0.198 0.000 0.894 214 L HN 0.566 nan 8.230 nan 0.000 0.432 215 E N -0.691 119.381 120.200 -0.212 0.000 2.077 215 E HA -0.234 4.120 4.350 0.006 0.000 0.193 215 E C 2.231 178.711 176.600 -0.200 0.000 0.989 215 E CA 1.534 57.839 56.400 -0.158 0.000 0.800 215 E CB -0.233 29.431 29.700 -0.060 0.000 0.746 215 E HN 0.586 nan 8.360 nan 0.000 0.452 216 L N 0.451 121.535 121.223 -0.231 0.000 2.046 216 L HA -0.153 4.190 4.340 0.006 0.000 0.208 216 L C 2.801 179.507 176.870 -0.273 0.000 1.077 216 L CA 1.727 56.369 54.840 -0.329 0.000 0.747 216 L CB -0.581 41.197 42.059 -0.469 0.000 0.896 216 L HN 0.363 nan 8.230 nan 0.000 0.432 217 T N -4.184 110.318 114.554 -0.086 0.000 3.055 217 T HA -0.132 4.222 4.350 0.006 0.000 0.265 217 T C 1.634 176.357 174.700 0.038 0.000 1.111 217 T CA 0.665 62.822 62.100 0.096 0.000 1.118 217 T CB -0.023 68.909 68.868 0.107 0.000 0.909 217 T HN 0.370 nan 8.240 nan 0.000 0.501 218 Q N 0.209 119.969 119.800 -0.066 0.000 2.356 218 Q HA 0.232 4.575 4.340 0.006 0.000 0.205 218 Q C 0.326 176.229 176.000 -0.162 0.000 0.901 218 Q CA -0.153 55.600 55.803 -0.083 0.000 0.938 218 Q CB 0.341 29.025 28.738 -0.090 0.000 1.081 218 Q HN 0.535 nan 8.270 nan 0.000 0.517 219 E N 0.687 120.717 120.200 -0.284 0.000 2.413 219 E HA 0.037 4.390 4.350 0.006 0.000 0.263 219 E C -1.108 175.130 176.600 -0.603 0.000 1.015 219 E CA 0.063 56.113 56.400 -0.584 0.000 0.916 219 E CB 0.817 29.849 29.700 -1.113 0.000 0.947 219 E HN -0.178 nan 8.360 nan 0.000 0.440 220 V N 6.680 126.284 119.914 -0.517 0.000 2.350 220 V HA 0.091 4.215 4.120 0.006 0.000 0.276 220 V C 0.132 175.988 176.094 -0.396 0.000 1.028 220 V CA -0.399 61.722 62.300 -0.300 0.000 0.860 220 V CB 0.715 32.458 31.823 -0.135 0.000 0.990 220 V HN 0.871 nan 8.190 nan 0.000 0.453 221 W N 2.384 123.725 121.300 0.068 0.000 2.443 221 W HA 0.103 4.767 4.660 0.006 0.000 0.296 221 W C 0.750 177.289 176.519 0.033 0.000 1.202 221 W CA 0.770 58.154 57.345 0.065 0.000 1.312 221 W CB 0.164 29.712 29.460 0.147 0.000 1.120 221 W HN 0.817 nan 8.180 nan 0.000 0.536 222 D N -4.010 116.517 120.400 0.211 0.000 2.738 222 D HA 0.050 4.694 4.640 0.006 0.000 0.308 222 D C 0.261 176.623 176.300 0.103 0.000 1.311 222 D CA -0.606 53.470 54.000 0.126 0.000 0.799 222 D CB 0.392 41.268 40.800 0.127 0.000 1.332 222 D HN -0.263 nan 8.370 nan 0.000 0.441 223 E N -0.140 120.106 120.200 0.076 0.000 2.479 223 E HA 0.333 4.687 4.350 0.006 0.000 0.193 223 E C 1.090 177.740 176.600 0.083 0.000 1.049 223 E CA 0.731 57.171 56.400 0.066 0.000 0.870 223 E CB 0.128 29.855 29.700 0.044 0.000 0.944 223 E HN 0.758 nan 8.360 nan 0.000 0.492 224 G N 2.360 111.222 108.800 0.104 0.000 2.782 224 G HA2 -0.222 3.741 3.960 0.006 0.000 0.228 224 G HA3 -0.222 3.741 3.960 0.006 0.000 0.228 224 G C -0.172 174.797 174.900 0.114 0.000 1.372 224 G CA -0.098 45.081 45.100 0.131 0.000 0.862 224 G HN 0.393 nan 8.290 nan 0.000 0.547 225 N N -2.374 116.407 118.700 0.136 0.000 3.588 225 N HA 0.361 5.104 4.740 0.006 0.000 0.340 225 N C 0.873 176.398 175.510 0.024 0.000 1.609 225 N CA 0.298 53.401 53.050 0.087 0.000 0.811 225 N CB 0.103 38.665 38.487 0.124 0.000 2.184 225 N HN 0.727 nan 8.380 nan 0.000 0.577 226 E N -1.310 118.837 120.200 -0.088 0.000 2.118 226 E HA -0.182 4.171 4.350 0.006 0.000 0.195 226 E C 0.301 176.668 176.600 -0.387 0.000 0.992 226 E CA 1.635 57.844 56.400 -0.317 0.000 0.804 226 E CB -0.114 29.230 29.700 -0.594 0.000 0.741 226 E HN 0.559 nan 8.360 nan 0.000 0.458 227 Y N -1.992 118.314 120.300 0.011 0.000 2.462 227 Y HA 0.259 4.812 4.550 0.006 0.000 0.253 227 Y C 0.014 175.730 175.900 -0.306 0.000 1.095 227 Y CA -0.075 57.925 58.100 -0.166 0.000 1.283 227 Y CB 0.600 38.902 38.460 -0.262 0.000 1.138 227 Y HN -0.115 nan 8.280 nan 0.000 0.522 228 F N 1.255 121.268 119.950 0.105 0.000 2.561 228 F HA 0.538 5.068 4.527 0.006 0.000 0.321 228 F C -2.278 173.549 175.800 0.045 0.000 1.065 228 F CA -2.732 55.303 58.000 0.057 0.000 0.934 228 F CB 1.598 40.627 39.000 0.049 0.000 1.215 228 F HN -0.314 nan 8.300 nan 0.000 0.471 229 P HA 0.275 nan 4.420 nan 0.000 0.276 229 P C -2.795 174.619 177.300 0.190 0.000 1.261 229 P CA -1.745 61.455 63.100 0.167 0.000 0.800 229 P CB 0.289 32.069 31.700 0.134 0.000 1.066 230 P HA 0.042 nan 4.420 nan 0.000 0.267 230 P C -0.036 177.393 177.300 0.215 0.000 1.200 230 P CA 0.674 63.880 63.100 0.177 0.000 0.772 230 P CB -0.187 31.615 31.700 0.170 0.000 0.855 231 T N 1.755 116.456 114.554 0.246 0.000 2.934 231 T HA 0.151 4.504 4.350 0.006 0.000 0.306 231 T C 0.426 175.339 174.700 0.355 0.000 1.042 231 T CA 0.532 62.805 62.100 0.287 0.000 1.145 231 T CB -0.106 68.944 68.868 0.304 0.000 0.982 231 T HN 0.280 nan 8.240 nan 0.000 0.544 232 S N 2.694 118.575 115.700 0.300 0.000 2.473 232 S HA 0.627 5.101 4.470 0.006 0.000 0.307 232 S C -1.004 173.720 174.600 0.206 0.000 1.094 232 S CA -0.901 57.464 58.200 0.274 0.000 1.070 232 S CB 0.319 63.627 63.200 0.180 0.000 1.019 232 S HN 0.535 nan 8.310 nan 0.000 0.480 233 F N 4.743 124.695 119.950 0.003 0.000 2.436 233 F HA 0.673 5.204 4.527 0.006 0.000 0.340 233 F C -0.350 175.383 175.800 -0.113 0.000 1.113 233 F CA -0.271 57.545 58.000 -0.306 0.000 1.022 233 F CB 1.239 40.036 39.000 -0.338 0.000 1.128 233 F HN 0.460 nan 8.300 nan 0.000 0.466 234 Q N 6.525 125.830 119.800 -0.825 0.000 2.315 234 Q HA 0.420 4.763 4.340 0.006 0.000 0.273 234 Q C -1.133 174.476 176.000 -0.652 0.000 1.053 234 Q CA -0.630 54.852 55.803 -0.535 0.000 0.817 234 Q CB 3.033 31.635 28.738 -0.226 0.000 1.326 234 Q HN 0.782 nan 8.270 nan 0.000 0.423 235 I N 1.578 121.902 120.570 -0.409 0.000 2.342 235 I HA 0.072 4.246 4.170 0.006 0.000 0.291 235 I C 1.362 177.409 176.117 -0.117 0.000 1.010 235 I CA 0.234 61.409 61.300 -0.209 0.000 1.308 235 I CB 1.257 39.231 38.000 -0.044 0.000 1.400 235 I HN 0.711 nan 8.210 nan 0.000 0.488 236 S N 4.577 120.219 115.700 -0.097 0.000 2.475 236 S HA 0.230 4.704 4.470 0.006 0.000 0.224 236 S C 0.618 175.191 174.600 -0.044 0.000 1.042 236 S CA -0.044 58.114 58.200 -0.071 0.000 0.935 236 S CB 0.174 63.327 63.200 -0.079 0.000 0.801 236 S HN 0.658 nan 8.310 nan 0.000 0.509 237 N N 0.129 118.806 118.700 -0.038 0.000 2.329 237 N HA 0.565 5.309 4.740 0.006 0.000 0.282 237 N C -2.029 173.474 175.510 -0.012 0.000 1.198 237 N CA -0.459 52.575 53.050 -0.027 0.000 0.790 237 N CB 2.606 41.069 38.487 -0.041 0.000 1.579 237 N HN 0.299 nan 8.380 nan 0.000 0.475 238 I N 1.271 121.839 120.570 -0.004 0.000 2.627 238 I HA 0.367 4.540 4.170 0.006 0.000 0.288 238 I C -1.822 174.294 176.117 -0.002 0.000 1.202 238 I CA -0.470 60.833 61.300 0.005 0.000 1.050 238 I CB 1.239 39.267 38.000 0.048 0.000 1.264 238 I HN 0.379 nan 8.210 nan 0.000 0.429 239 N N 5.339 124.029 118.700 -0.016 0.000 2.478 239 N HA 0.645 5.389 4.740 0.006 0.000 0.291 239 N C -1.151 174.349 175.510 -0.016 0.000 1.090 239 N CA -0.584 52.458 53.050 -0.013 0.000 0.911 239 N CB 2.519 40.994 38.487 -0.020 0.000 1.546 239 N HN 0.774 nan 8.380 nan 0.000 0.500 240 G N -0.267 108.531 108.800 -0.003 0.000 2.746 240 G HA2 0.761 4.725 3.960 0.006 0.000 0.297 240 G HA3 0.761 4.725 3.960 0.006 0.000 0.297 240 G C -0.493 174.410 174.900 0.004 0.000 1.426 240 G CA -0.286 44.813 45.100 -0.001 0.000 0.989 240 G HN 0.712 nan 8.290 nan 0.000 0.520 241 G N -0.515 108.284 108.800 -0.002 0.000 2.484 241 G HA2 0.414 4.378 3.960 0.006 0.000 0.685 241 G HA3 0.414 4.378 3.960 0.006 0.000 0.685 241 G C 0.461 175.356 174.900 -0.009 0.000 1.294 241 G CA 0.571 45.669 45.100 -0.004 0.000 0.879 241 G HN 1.831 nan 8.290 nan 0.000 0.646 242 T N -2.070 112.476 114.554 -0.012 0.000 3.040 242 T HA 0.489 4.842 4.350 0.006 0.000 0.250 242 T C 2.112 176.805 174.700 -0.011 0.000 1.058 242 T CA 1.639 63.731 62.100 -0.012 0.000 0.988 242 T CB 0.496 69.355 68.868 -0.015 0.000 0.993 242 T HN 2.794 nan 8.240 nan 0.000 0.519 243 G N 1.384 110.178 108.800 -0.010 0.000 2.258 243 G HA2 -0.058 3.905 3.960 0.006 0.000 0.233 243 G HA3 -0.058 3.905 3.960 0.006 0.000 0.233 243 G C 0.367 175.259 174.900 -0.012 0.000 1.006 243 G CA -0.201 44.894 45.100 -0.008 0.000 0.620 243 G HN 1.201 nan 8.290 nan 0.000 0.511 244 A N 0.921 123.730 122.820 -0.019 0.000 2.409 244 A HA 0.642 4.966 4.320 0.006 0.000 0.262 244 A C 1.477 179.039 177.584 -0.035 0.000 1.113 244 A CA 1.365 53.386 52.037 -0.027 0.000 0.790 244 A CB 0.366 19.344 19.000 -0.037 0.000 1.046 244 A HN 1.408 nan 8.150 nan 0.000 0.496 245 T N -0.765 113.770 114.554 -0.032 0.000 3.129 245 T HA -0.009 4.345 4.350 0.006 0.000 0.251 245 T C 0.527 175.193 174.700 -0.057 0.000 1.117 245 T CA 0.608 62.690 62.100 -0.030 0.000 1.034 245 T CB -0.470 68.390 68.868 -0.014 0.000 0.968 245 T HN 0.734 nan 8.240 nan 0.000 0.526 246 N N 0.484 119.121 118.700 -0.106 0.000 2.282 246 N HA 0.213 4.956 4.740 0.006 0.000 0.240 246 N C -0.769 174.525 175.510 -0.360 0.000 1.182 246 N CA -0.462 52.456 53.050 -0.220 0.000 0.874 246 N CB 0.390 38.748 38.487 -0.215 0.000 1.126 246 N HN 0.284 nan 8.380 nan 0.000 0.516 247 V N 1.149 120.949 119.914 -0.190 0.000 2.656 247 V HA 0.456 4.579 4.120 0.006 0.000 0.307 247 V C -0.121 175.923 176.094 -0.083 0.000 1.051 247 V CA -0.870 61.340 62.300 -0.150 0.000 0.893 247 V CB 2.336 34.103 31.823 -0.093 0.000 0.999 247 V HN 0.097 nan 8.190 nan 0.000 0.426 248 I N 7.326 127.857 120.570 -0.065 0.000 2.312 248 I HA 0.309 4.483 4.170 0.006 0.000 0.291 248 I C -2.047 174.051 176.117 -0.033 0.000 1.031 248 I CA -1.787 59.484 61.300 -0.047 0.000 1.293 248 I CB 1.725 39.693 38.000 -0.053 0.000 1.403 248 I HN 0.422 nan 8.210 nan 0.000 0.484 249 P HA 0.024 nan 4.420 nan 0.000 0.269 249 P C 0.686 177.979 177.300 -0.011 0.000 1.215 249 P CA -0.019 63.074 63.100 -0.013 0.000 0.780 249 P CB 0.801 32.500 31.700 -0.002 0.000 0.898 250 G N 0.900 109.694 108.800 -0.010 0.000 2.838 250 G HA2 0.051 4.015 3.960 0.006 0.000 0.210 250 G HA3 0.051 4.015 3.960 0.006 0.000 0.210 250 G C 0.204 175.102 174.900 -0.003 0.000 1.153 250 G CA 0.050 45.146 45.100 -0.007 0.000 0.778 250 G HN 0.689 nan 8.290 nan 0.000 0.539 251 E N -1.448 118.749 120.200 -0.005 0.000 2.430 251 E HA 0.617 4.970 4.350 0.006 0.000 0.279 251 E C -2.162 174.427 176.600 -0.019 0.000 1.003 251 E CA -1.089 55.306 56.400 -0.009 0.000 0.801 251 E CB 1.715 31.407 29.700 -0.014 0.000 1.313 251 E HN -0.002 nan 8.360 nan 0.000 0.459 252 L N 1.978 123.177 121.223 -0.041 0.000 2.438 252 L HA 0.480 4.823 4.340 0.006 0.000 0.270 252 L C -1.537 175.261 176.870 -0.120 0.000 0.972 252 L CA -0.357 54.441 54.840 -0.069 0.000 0.831 252 L CB 1.866 43.876 42.059 -0.081 0.000 1.273 252 L HN 0.725 nan 8.230 nan 0.000 0.405 253 N N 4.224 122.864 118.700 -0.099 0.000 2.421 253 N HA 0.596 5.339 4.740 0.006 0.000 0.285 253 N C -1.728 173.708 175.510 -0.124 0.000 1.027 253 N CA -0.286 52.697 53.050 -0.111 0.000 0.918 253 N CB 1.788 40.228 38.487 -0.078 0.000 1.152 253 N HN 0.472 nan 8.380 nan 0.000 0.485 254 V N 3.384 123.209 119.914 -0.149 0.000 2.577 254 V HA 0.375 4.498 4.120 0.006 0.000 0.303 254 V C -0.468 175.592 176.094 -0.057 0.000 1.042 254 V CA -0.811 61.434 62.300 -0.091 0.000 0.872 254 V CB 1.785 33.528 31.823 -0.134 0.000 0.998 254 V HN 0.574 nan 8.190 nan 0.000 0.423 255 K N 4.916 125.282 120.400 -0.057 0.000 2.274 255 K HA 0.762 5.086 4.320 0.006 0.000 0.262 255 K C -1.057 175.483 176.600 -0.101 0.000 0.961 255 K CA -0.362 55.831 56.287 -0.158 0.000 0.833 255 K CB 1.851 34.261 32.500 -0.149 0.000 1.102 255 K HN 0.625 nan 8.250 nan 0.000 0.436 256 F N -0.300 119.525 119.950 -0.209 0.000 2.650 256 F HA 0.602 5.133 4.527 0.006 0.000 0.320 256 F C -0.992 174.624 175.800 -0.306 0.000 1.091 256 F CA -1.068 56.723 58.000 -0.347 0.000 0.962 256 F CB 1.506 40.246 39.000 -0.432 0.000 1.363 256 F HN 0.361 nan 8.300 nan 0.000 0.482 257 N N 0.237 118.813 118.700 -0.207 0.000 2.331 257 N HA 0.432 5.176 4.740 0.006 0.000 0.280 257 N C -2.425 172.969 175.510 -0.193 0.000 1.155 257 N CA -0.371 52.612 53.050 -0.112 0.000 0.822 257 N CB 2.202 40.639 38.487 -0.084 0.000 1.619 257 N HN 0.582 nan 8.380 nan 0.000 0.476 258 F N 1.506 121.531 119.950 0.125 0.000 2.467 258 F HA 0.485 5.016 4.527 0.006 0.000 0.336 258 F C 0.486 176.392 175.800 0.177 0.000 1.123 258 F CA -0.739 57.330 58.000 0.114 0.000 0.964 258 F CB 1.330 40.382 39.000 0.087 0.000 1.136 258 F HN 0.137 nan 8.300 nan 0.000 0.447 259 R N 4.593 125.275 120.500 0.304 0.000 2.233 259 R HA 0.295 4.638 4.340 0.006 0.000 0.334 259 R C -1.029 175.415 176.300 0.240 0.000 1.037 259 R CA -0.517 55.703 56.100 0.200 0.000 0.920 259 R CB 0.148 30.514 30.300 0.110 0.000 1.137 259 R HN 0.561 nan 8.270 nan 0.000 0.492 260 F N -0.476 119.503 119.950 0.049 0.000 2.458 260 F HA 0.650 5.181 4.527 0.006 0.000 0.330 260 F C 0.602 176.303 175.800 -0.166 0.000 1.082 260 F CA -1.177 56.803 58.000 -0.033 0.000 0.995 260 F CB 0.994 39.935 39.000 -0.098 0.000 1.170 260 F HN 0.338 nan 8.300 nan 0.000 0.478 261 S N 0.236 115.865 115.700 -0.119 0.000 2.694 261 S HA 0.315 4.789 4.470 0.006 0.000 0.278 261 S C 1.031 175.326 174.600 -0.509 0.000 1.152 261 S CA 0.064 57.864 58.200 -0.668 0.000 1.010 261 S CB 0.806 63.742 63.200 -0.440 0.000 1.104 261 S HN 0.957 nan 8.310 nan 0.000 0.547 262 T N -1.646 112.441 114.554 -0.778 0.000 3.113 262 T HA 0.060 4.413 4.350 0.006 0.000 0.263 262 T C 1.050 175.686 174.700 -0.106 0.000 1.143 262 T CA 0.598 62.517 62.100 -0.302 0.000 1.090 262 T CB -0.444 68.315 68.868 -0.183 0.000 0.922 262 T HN 0.582 nan 8.240 nan 0.000 0.521 263 E N 1.310 121.462 120.200 -0.080 0.000 2.347 263 E HA 0.135 4.488 4.350 0.006 0.000 0.196 263 E C 0.558 177.166 176.600 0.012 0.000 1.008 263 E CA 0.286 56.686 56.400 -0.001 0.000 0.852 263 E CB 0.147 29.867 29.700 0.034 0.000 0.783 263 E HN 0.494 nan 8.360 nan 0.000 0.505 264 S N -0.264 115.448 115.700 0.020 0.000 2.638 264 S HA 0.457 4.930 4.470 0.006 0.000 0.302 264 S C 0.037 174.615 174.600 -0.036 0.000 1.096 264 S CA -0.751 57.440 58.200 -0.015 0.000 0.953 264 S CB 2.126 65.296 63.200 -0.050 0.000 1.107 264 S HN 0.187 nan 8.310 nan 0.000 0.503 265 T N -1.884 112.579 114.554 -0.152 0.000 2.950 265 T HA 0.473 4.826 4.350 0.006 0.000 0.288 265 T C 0.899 175.317 174.700 -0.469 0.000 1.035 265 T CA -0.766 61.228 62.100 -0.177 0.000 1.028 265 T CB 1.514 70.311 68.868 -0.118 0.000 1.109 265 T HN 0.677 nan 8.240 nan 0.000 0.514 266 E N 0.690 120.609 120.200 -0.468 0.000 2.051 266 E HA -0.147 4.207 4.350 0.006 0.000 0.192 266 E C 2.242 178.533 176.600 -0.516 0.000 0.991 266 E CA 1.289 57.296 56.400 -0.655 0.000 0.799 266 E CB -0.560 28.930 29.700 -0.349 0.000 0.748 266 E HN 0.776 nan 8.360 nan 0.000 0.449 267 A N 0.969 123.591 122.820 -0.330 0.000 1.883 267 A HA -0.119 4.205 4.320 0.006 0.000 0.217 267 A C 2.482 179.910 177.584 -0.261 0.000 1.186 267 A CA 1.904 53.778 52.037 -0.272 0.000 0.624 267 A CB -1.408 17.493 19.000 -0.165 0.000 0.822 267 A HN 0.483 nan 8.150 nan 0.000 0.444 268 G N -0.245 108.415 108.800 -0.234 0.000 2.440 268 G HA2 -0.182 3.782 3.960 0.006 0.000 0.218 268 G HA3 -0.182 3.782 3.960 0.006 0.000 0.218 268 G C 1.564 176.343 174.900 -0.201 0.000 1.154 268 G CA 1.088 46.086 45.100 -0.170 0.000 0.767 268 G HN 0.439 nan 8.290 nan 0.000 0.552 269 L N -0.221 120.765 121.223 -0.395 0.000 2.056 269 L HA -0.032 4.311 4.340 0.006 0.000 0.207 269 L C 2.964 179.599 176.870 -0.392 0.000 1.078 269 L CA 1.262 55.777 54.840 -0.542 0.000 0.749 269 L CB -0.294 41.041 42.059 -1.206 0.000 0.901 269 L HN 0.174 nan 8.230 nan 0.000 0.433 270 K N -0.526 119.557 120.400 -0.528 0.000 2.097 270 K HA -0.217 4.106 4.320 0.006 0.000 0.206 270 K C 2.219 178.855 176.600 0.059 0.000 1.049 270 K CA 1.013 57.002 56.287 -0.496 0.000 0.933 270 K CB -0.168 31.805 32.500 -0.878 0.000 0.717 270 K HN 0.194 nan 8.250 nan 0.000 0.442 271 Q N 1.527 121.327 119.800 0.000 0.000 2.124 271 Q HA -0.170 4.173 4.340 0.006 0.000 0.202 271 Q C 1.857 177.958 176.000 0.169 0.000 0.977 271 Q CA 1.638 57.502 55.803 0.102 0.000 0.850 271 Q CB 0.076 28.823 28.738 0.015 0.000 0.901 271 Q HN 0.284 nan 8.270 nan 0.000 0.429 272 R N -0.702 119.886 120.500 0.146 0.000 2.090 272 R HA -0.027 4.316 4.340 0.006 0.000 0.228 272 R C 2.478 178.937 176.300 0.265 0.000 1.110 272 R CA 1.116 57.338 56.100 0.203 0.000 0.973 272 R CB -0.097 30.378 30.300 0.292 0.000 0.869 272 R HN 0.077 nan 8.270 nan 0.000 0.440 273 V N 0.504 120.613 119.914 0.326 0.000 2.307 273 V HA -0.260 3.864 4.120 0.006 0.000 0.245 273 V C 2.182 178.385 176.094 0.181 0.000 1.045 273 V CA 1.697 64.163 62.300 0.276 0.000 1.024 273 V CB -0.635 31.443 31.823 0.425 0.000 0.651 273 V HN 0.384 nan 8.190 nan 0.000 0.449 274 H N 0.195 119.442 119.070 0.294 0.000 2.319 274 H HA -0.127 4.433 4.556 0.006 0.000 0.299 274 H C 2.383 177.828 175.328 0.195 0.000 1.092 274 H CA 1.866 58.079 56.048 0.274 0.000 1.302 274 H CB -0.332 29.617 29.762 0.311 0.000 1.373 274 H HN 0.460 nan 8.280 nan 0.000 0.497 275 A N 0.828 123.808 122.820 0.267 0.000 1.972 275 A HA -0.117 4.206 4.320 0.006 0.000 0.219 275 A C 2.644 180.288 177.584 0.100 0.000 1.169 275 A CA 1.150 53.280 52.037 0.154 0.000 0.635 275 A CB -0.683 18.375 19.000 0.097 0.000 0.810 275 A HN 0.297 nan 8.150 nan 0.000 0.446 276 I N -0.626 120.004 120.570 0.100 0.000 2.286 276 I HA -0.205 3.968 4.170 0.006 0.000 0.245 276 I C 2.306 178.503 176.117 0.135 0.000 1.104 276 I CA 0.855 62.201 61.300 0.077 0.000 1.397 276 I CB -0.210 37.827 38.000 0.062 0.000 1.072 276 I HN 0.285 nan 8.210 nan 0.000 0.417 277 L N 0.215 121.508 121.223 0.116 0.000 2.046 277 L HA -0.227 4.116 4.340 0.006 0.000 0.208 277 L C 2.078 179.089 176.870 0.235 0.000 1.077 277 L CA 1.238 56.154 54.840 0.126 0.000 0.747 277 L CB -0.653 41.318 42.059 -0.147 0.000 0.896 277 L HN 0.259 nan 8.230 nan 0.000 0.432 278 D N 0.300 120.846 120.400 0.243 0.000 2.144 278 D HA -0.164 4.480 4.640 0.006 0.000 0.200 278 D C 2.083 178.443 176.300 0.100 0.000 0.978 278 D CA 1.194 55.324 54.000 0.217 0.000 0.833 278 D CB -0.142 40.785 40.800 0.213 0.000 0.961 278 D HN 0.458 nan 8.370 nan 0.000 0.470 279 K N 0.235 120.635 120.400 0.000 0.000 2.211 279 K HA -0.124 4.199 4.320 0.006 0.000 0.203 279 K C 1.155 177.631 176.600 -0.208 0.000 1.050 279 K CA 1.048 57.253 56.287 -0.137 0.000 0.945 279 K CB -0.268 32.079 32.500 -0.254 0.000 0.732 279 K HN 0.227 nan 8.250 nan 0.000 0.451 280 H N 0.394 119.500 119.070 0.059 0.000 2.526 280 H HA 0.139 4.699 4.556 0.006 0.000 0.274 280 H C 0.803 176.180 175.328 0.081 0.000 0.999 280 H CA 0.603 56.681 56.048 0.051 0.000 1.157 280 H CB 0.563 30.341 29.762 0.027 0.000 1.407 280 H HN 0.594 nan 8.280 nan 0.000 0.568 281 G N 1.359 110.261 108.800 0.169 0.000 2.225 281 G HA2 -0.291 3.672 3.960 0.006 0.000 0.267 281 G HA3 -0.291 3.672 3.960 0.006 0.000 0.267 281 G C 0.335 175.351 174.900 0.194 0.000 1.024 281 G CA 0.469 45.662 45.100 0.156 0.000 0.784 281 G HN 0.235 nan 8.290 nan 0.000 0.507 282 V N 0.761 120.834 119.914 0.264 0.000 2.637 282 V HA 0.293 4.417 4.120 0.006 0.000 0.296 282 V C 0.563 176.880 176.094 0.371 0.000 1.046 282 V CA -0.036 62.449 62.300 0.308 0.000 1.066 282 V CB 1.575 33.597 31.823 0.332 0.000 0.968 282 V HN 0.405 nan 8.190 nan 0.000 0.483 283 Q N 4.340 124.306 119.800 0.275 0.000 2.271 283 Q HA 0.584 4.928 4.340 0.006 0.000 0.258 283 Q C -0.862 175.279 176.000 0.235 0.000 0.936 283 Q CA -0.273 55.629 55.803 0.165 0.000 0.909 283 Q CB 1.999 30.783 28.738 0.076 0.000 1.253 283 Q HN 0.823 nan 8.270 nan 0.000 0.440 284 Y N -1.387 118.945 120.300 0.054 0.000 2.818 284 Y HA 0.527 5.081 4.550 0.006 0.000 0.341 284 Y C -1.472 174.449 175.900 0.036 0.000 1.283 284 Y CA -1.363 56.753 58.100 0.026 0.000 1.075 284 Y CB 1.011 39.481 38.460 0.018 0.000 1.370 284 Y HN 0.230 nan 8.280 nan 0.000 0.448 285 D N 1.358 121.864 120.400 0.175 0.000 2.350 285 D HA 0.550 5.193 4.640 0.006 0.000 0.245 285 D C -1.666 174.773 176.300 0.231 0.000 1.036 285 D CA -0.192 53.881 54.000 0.122 0.000 0.848 285 D CB 2.534 43.361 40.800 0.044 0.000 1.307 285 D HN 0.621 nan 8.370 nan 0.000 0.469 286 L N 1.810 123.150 121.223 0.196 0.000 2.491 286 L HA 0.288 4.631 4.340 0.006 0.000 0.267 286 L C -1.280 175.511 176.870 -0.131 0.000 0.971 286 L CA -0.316 54.522 54.840 -0.004 0.000 0.857 286 L CB 1.627 43.702 42.059 0.027 0.000 1.226 286 L HN 0.244 nan 8.230 nan 0.000 0.408 287 Q N 3.879 123.541 119.800 -0.231 0.000 2.271 287 Q HA 0.483 4.826 4.340 0.006 0.000 0.258 287 Q C -1.581 174.261 176.000 -0.263 0.000 0.936 287 Q CA -0.138 55.580 55.803 -0.142 0.000 0.909 287 Q CB 1.606 30.299 28.738 -0.076 0.000 1.253 287 Q HN 0.630 nan 8.270 nan 0.000 0.440 288 W N 0.718 122.032 121.300 0.023 0.000 2.639 288 W HA 0.586 5.249 4.660 0.005 0.000 0.347 288 W C 0.009 176.525 176.519 -0.004 0.000 1.067 288 W CA -0.622 56.724 57.345 0.002 0.000 1.218 288 W CB 2.021 31.513 29.460 0.053 0.000 1.393 288 W HN 0.386 nan 8.180 nan 0.000 0.557 289 S N 1.593 117.459 115.700 0.276 0.000 2.575 289 S HA 0.520 4.994 4.470 0.006 0.000 0.278 289 S C -1.637 173.063 174.600 0.168 0.000 1.139 289 S CA -0.592 57.702 58.200 0.157 0.000 0.954 289 S CB 0.805 64.048 63.200 0.073 0.000 1.054 289 S HN 0.608 nan 8.310 nan 0.000 0.483 290 C N 4.877 124.258 119.300 0.135 0.000 2.346 290 C HA 0.688 5.152 4.460 0.006 0.000 0.326 290 C C 1.407 176.465 174.990 0.114 0.000 1.224 290 C CA -0.153 58.953 59.018 0.146 0.000 1.408 290 C CB 0.080 27.901 27.740 0.134 0.000 2.089 290 C HN 0.985 nan 8.230 nan 0.000 0.456 291 S N 3.480 119.244 115.700 0.107 0.000 2.593 291 S HA 0.525 4.999 4.470 0.006 0.000 0.217 291 S C 0.637 175.264 174.600 0.046 0.000 0.966 291 S CA 0.352 58.594 58.200 0.071 0.000 0.914 291 S CB -0.046 63.188 63.200 0.057 0.000 0.776 291 S HN 1.884 nan 8.310 nan 0.000 0.523 292 G N 0.213 109.047 108.800 0.057 0.000 2.358 292 G HA2 0.362 4.326 3.960 0.006 0.000 0.303 292 G HA3 0.362 4.326 3.960 0.006 0.000 0.303 292 G C -1.868 173.027 174.900 -0.008 0.000 1.537 292 G CA -0.971 44.136 45.100 0.011 0.000 0.928 292 G HN 0.043 nan 8.290 nan 0.000 0.656 293 Q N 0.011 119.799 119.800 -0.020 0.000 2.193 293 Q HA 0.552 4.896 4.340 0.006 0.000 0.246 293 Q C -2.171 173.721 176.000 -0.180 0.000 0.959 293 Q CA -1.604 54.145 55.803 -0.089 0.000 0.904 293 Q CB 1.525 30.276 28.738 0.022 0.000 1.238 293 Q HN 0.425 nan 8.270 nan 0.000 0.469 294 P HA 0.137 nan 4.420 nan 0.000 0.269 294 P C -0.851 176.469 177.300 0.034 0.000 1.215 294 P CA 0.084 63.030 63.100 -0.256 0.000 0.780 294 P CB 0.190 31.610 31.700 -0.466 0.000 0.898 295 F N 1.225 121.185 119.950 0.018 0.000 2.588 295 F HA 0.815 5.345 4.527 0.005 0.000 0.310 295 F C -1.807 174.038 175.800 0.075 0.000 1.082 295 F CA -1.486 56.524 58.000 0.016 0.000 0.929 295 F CB 1.532 40.505 39.000 -0.045 0.000 1.254 295 F HN 0.225 nan 8.300 nan 0.000 0.455 296 L N 1.751 123.071 121.223 0.161 0.000 2.545 296 L HA 0.652 4.996 4.340 0.006 0.000 0.258 296 L C -1.456 175.394 176.870 -0.033 0.000 0.942 296 L CA 0.034 54.854 54.840 -0.034 0.000 0.855 296 L CB 2.628 44.690 42.059 0.006 0.000 1.374 296 L HN 0.840 nan 8.230 nan 0.000 0.411 297 T N 3.681 118.159 114.554 -0.128 0.000 2.788 297 T HA 0.466 4.820 4.350 0.006 0.000 0.296 297 T C -0.312 174.229 174.700 -0.266 0.000 1.009 297 T CA -0.313 61.723 62.100 -0.108 0.000 0.949 297 T CB 0.968 69.818 68.868 -0.030 0.000 0.946 297 T HN 0.638 nan 8.240 nan 0.000 0.453 298 Q N 1.367 121.014 119.800 -0.256 0.000 2.396 298 Q HA 0.572 4.916 4.340 0.006 0.000 0.221 298 Q C 0.505 176.445 176.000 -0.101 0.000 1.025 298 Q CA -0.780 54.809 55.803 -0.357 0.000 0.946 298 Q CB 0.565 29.233 28.738 -0.116 0.000 1.224 298 Q HN 0.813 nan 8.270 nan 0.000 0.539 299 A N 0.452 123.307 122.820 0.058 0.000 2.580 299 A HA 0.376 4.700 4.320 0.006 0.000 0.244 299 A C 0.398 178.024 177.584 0.069 0.000 1.045 299 A CA 1.096 53.193 52.037 0.101 0.000 0.761 299 A CB -0.543 18.556 19.000 0.165 0.000 0.962 299 A HN 0.753 nan 8.150 nan 0.000 0.512 300 G N 0.981 109.816 108.800 0.058 0.000 2.677 300 G HA2 0.356 4.319 3.960 0.006 0.000 0.283 300 G HA3 0.356 4.319 3.960 0.006 0.000 0.283 300 G C 0.610 175.549 174.900 0.064 0.000 1.221 300 G CA 0.161 45.301 45.100 0.067 0.000 0.851 300 G HN 0.630 nan 8.290 nan 0.000 0.504 301 K N -0.930 119.524 120.400 0.089 0.000 2.026 301 K HA -0.044 4.279 4.320 0.006 0.000 0.208 301 K C 2.511 179.103 176.600 -0.013 0.000 1.048 301 K CA 1.726 58.040 56.287 0.045 0.000 0.929 301 K CB -0.297 32.246 32.500 0.072 0.000 0.713 301 K HN 0.219 nan 8.250 nan 0.000 0.439 302 L N 1.225 122.476 121.223 0.047 0.000 2.017 302 L HA -0.170 4.173 4.340 0.006 0.000 0.208 302 L C 2.368 179.244 176.870 0.009 0.000 1.073 302 L CA 2.556 57.402 54.840 0.008 0.000 0.745 302 L CB -1.037 41.115 42.059 0.155 0.000 0.894 302 L HN 0.448 nan 8.230 nan 0.000 0.432 303 T N -4.355 110.216 114.554 0.028 0.000 2.821 303 T HA -0.151 4.203 4.350 0.006 0.000 0.267 303 T C 1.688 176.398 174.700 0.016 0.000 1.046 303 T CA 1.234 63.348 62.100 0.023 0.000 1.139 303 T CB -0.614 68.271 68.868 0.028 0.000 0.871 303 T HN 0.276 nan 8.240 nan 0.000 0.454 304 D N 1.486 121.894 120.400 0.013 0.000 2.117 304 D HA -0.072 4.572 4.640 0.006 0.000 0.197 304 D C 2.479 178.774 176.300 -0.009 0.000 0.987 304 D CA 1.533 55.537 54.000 0.007 0.000 0.829 304 D CB -0.473 40.331 40.800 0.008 0.000 0.961 304 D HN 0.511 nan 8.370 nan 0.000 0.460 305 V N -0.822 119.073 119.914 -0.031 0.000 2.427 305 V HA -0.065 4.058 4.120 0.006 0.000 0.248 305 V C 2.233 178.315 176.094 -0.020 0.000 1.051 305 V CA 1.655 63.928 62.300 -0.046 0.000 1.048 305 V CB -0.987 30.776 31.823 -0.100 0.000 0.666 305 V HN 0.110 nan 8.190 nan 0.000 0.456 306 A N 0.575 123.393 122.820 -0.004 0.000 1.902 306 A HA -0.140 4.184 4.320 0.006 0.000 0.217 306 A C 2.454 180.048 177.584 0.017 0.000 1.181 306 A CA 1.933 53.983 52.037 0.022 0.000 0.623 306 A CB -0.610 18.411 19.000 0.035 0.000 0.818 306 A HN 0.553 nan 8.150 nan 0.000 0.443 307 R N -0.694 119.813 120.500 0.012 0.000 2.073 307 R HA -0.088 4.255 4.340 0.006 0.000 0.234 307 R C 2.528 178.832 176.300 0.005 0.000 1.134 307 R CA 1.243 57.349 56.100 0.010 0.000 0.952 307 R CB -0.450 29.857 30.300 0.011 0.000 0.850 307 R HN 0.519 nan 8.270 nan 0.000 0.433 308 A N 1.067 123.889 122.820 0.002 0.000 1.877 308 A HA -0.134 4.190 4.320 0.006 0.000 0.216 308 A C 2.347 179.931 177.584 0.000 0.000 1.186 308 A CA 1.762 53.799 52.037 -0.000 0.000 0.620 308 A CB -0.669 18.329 19.000 -0.005 0.000 0.822 308 A HN 0.422 nan 8.150 nan 0.000 0.443 309 A N -0.177 122.644 122.820 0.001 0.000 1.902 309 A HA -0.073 4.251 4.320 0.006 0.000 0.217 309 A C 2.128 179.713 177.584 0.002 0.000 1.181 309 A CA 1.523 53.563 52.037 0.004 0.000 0.623 309 A CB -0.595 18.412 19.000 0.013 0.000 0.818 309 A HN 0.501 nan 8.150 nan 0.000 0.443 310 I N -0.321 120.250 120.570 0.002 0.000 2.226 310 I HA -0.271 3.902 4.170 0.006 0.000 0.245 310 I C 2.982 179.096 176.117 -0.005 0.000 1.100 310 I CA 1.019 62.316 61.300 -0.004 0.000 1.374 310 I CB -0.332 37.666 38.000 -0.002 0.000 1.057 310 I HN 0.361 nan 8.210 nan 0.000 0.413 311 A N 0.286 123.105 122.820 -0.002 0.000 1.902 311 A HA -0.281 4.042 4.320 0.006 0.000 0.217 311 A C 2.326 179.909 177.584 -0.002 0.000 1.181 311 A CA 2.052 54.088 52.037 -0.001 0.000 0.623 311 A CB -0.676 18.325 19.000 0.001 0.000 0.818 311 A HN 0.515 nan 8.150 nan 0.000 0.443 312 E N -0.987 119.213 120.200 -0.000 0.000 2.077 312 E HA -0.156 4.197 4.350 0.006 0.000 0.193 312 E C 1.871 178.471 176.600 -0.001 0.000 0.989 312 E CA 1.694 58.095 56.400 0.001 0.000 0.800 312 E CB -0.091 29.612 29.700 0.005 0.000 0.746 312 E HN 0.543 nan 8.360 nan 0.000 0.452 313 T N -0.805 113.746 114.554 -0.006 0.000 2.937 313 T HA -0.031 4.322 4.350 0.006 0.000 0.260 313 T C 1.646 176.337 174.700 -0.016 0.000 1.051 313 T CA 0.982 63.075 62.100 -0.012 0.000 1.141 313 T CB 0.093 68.950 68.868 -0.019 0.000 0.879 313 T HN 0.293 nan 8.240 nan 0.000 0.459 314 C N 0.278 119.568 119.300 -0.016 0.000 3.230 314 C HA 0.568 5.031 4.460 0.006 0.000 0.300 314 C C 2.033 177.015 174.990 -0.012 0.000 1.292 314 C CA -0.547 58.460 59.018 -0.017 0.000 1.707 314 C CB -0.487 27.240 27.740 -0.022 0.000 2.181 314 C HN 0.726 nan 8.230 nan 0.000 0.655 315 G N 2.157 110.952 108.800 -0.009 0.000 2.160 315 G HA2 -0.246 3.718 3.960 0.006 0.000 0.251 315 G HA3 -0.246 3.718 3.960 0.006 0.000 0.251 315 G C -0.101 174.796 174.900 -0.006 0.000 1.008 315 G CA 0.824 45.920 45.100 -0.006 0.000 0.724 315 G HN 0.815 nan 8.290 nan 0.000 0.514 316 I N -4.232 116.334 120.570 -0.006 0.000 3.042 316 I HA 0.916 5.090 4.170 0.006 0.000 0.310 316 I C -0.508 175.607 176.117 -0.004 0.000 1.117 316 I CA -1.750 59.546 61.300 -0.006 0.000 1.003 316 I CB 1.990 39.985 38.000 -0.008 0.000 1.228 316 I HN -0.118 nan 8.210 nan 0.000 0.443 317 E N 2.711 122.910 120.200 -0.003 0.000 2.089 317 E HA 0.580 4.934 4.350 0.006 0.000 0.284 317 E C -0.385 176.214 176.600 -0.001 0.000 1.023 317 E CA -0.304 56.096 56.400 -0.001 0.000 0.819 317 E CB 1.405 31.104 29.700 -0.001 0.000 1.076 317 E HN 0.742 nan 8.360 nan 0.000 0.396 318 A N 4.291 127.112 122.820 0.001 0.000 2.425 318 A HA 0.276 4.599 4.320 0.006 0.000 0.249 318 A C 0.080 177.666 177.584 0.003 0.000 1.084 318 A CA -0.387 51.651 52.037 0.002 0.000 0.781 318 A CB 0.183 19.186 19.000 0.006 0.000 1.019 318 A HN 0.729 nan 8.150 nan 0.000 0.490 319 E N 2.635 122.835 120.200 0.000 0.000 2.242 319 E HA 0.573 4.926 4.350 0.006 0.000 0.275 319 E C -1.151 175.450 176.600 0.002 0.000 1.002 319 E CA -0.709 55.691 56.400 0.000 0.000 0.841 319 E CB 0.854 30.551 29.700 -0.005 0.000 1.109 319 E HN 0.558 nan 8.360 nan 0.000 0.394 320 L N 2.547 123.776 121.223 0.011 0.000 2.350 320 L HA 0.438 4.782 4.340 0.006 0.000 0.275 320 L C 0.112 176.973 176.870 -0.015 0.000 1.099 320 L CA -0.495 54.351 54.840 0.011 0.000 0.808 320 L CB 1.477 43.576 42.059 0.067 0.000 1.149 320 L HN 0.683 nan 8.230 nan 0.000 0.442 321 S N -0.212 115.453 115.700 -0.058 0.000 2.550 321 S HA 0.485 4.959 4.470 0.006 0.000 0.270 321 S C -0.002 174.492 174.600 -0.178 0.000 1.145 321 S CA -0.055 58.090 58.200 -0.092 0.000 0.852 321 S CB 1.896 65.061 63.200 -0.058 0.000 1.119 321 S HN 0.715 nan 8.310 nan 0.000 0.465 322 T N -0.608 113.803 114.554 -0.238 0.000 3.091 322 T HA 0.288 4.642 4.350 0.006 0.000 0.277 322 T C 0.868 175.476 174.700 -0.153 0.000 0.996 322 T CA 0.450 62.352 62.100 -0.330 0.000 0.897 322 T CB -0.513 67.910 68.868 -0.742 0.000 1.109 322 T HN 0.859 nan 8.240 nan 0.000 0.534 323 T N -0.569 113.935 114.554 -0.082 0.000 2.698 323 T HA 0.599 4.952 4.350 0.006 0.000 0.295 323 T C 1.239 175.926 174.700 -0.021 0.000 1.007 323 T CA 0.261 62.349 62.100 -0.021 0.000 0.980 323 T CB 0.343 69.208 68.868 -0.005 0.000 1.036 323 T HN 1.329 nan 8.240 nan 0.000 0.526 324 G N -0.245 108.556 108.800 0.002 0.000 2.499 324 G HA2 0.213 4.177 3.960 0.006 0.000 0.232 324 G HA3 0.213 4.177 3.960 0.006 0.000 0.232 324 G C 0.291 175.195 174.900 0.008 0.000 1.251 324 G CA 0.122 45.224 45.100 0.003 0.000 0.917 324 G HN 1.361 nan 8.290 nan 0.000 0.580 325 G N -1.742 107.065 108.800 0.011 0.000 3.137 325 G HA2 0.703 4.666 3.960 0.006 0.000 0.163 325 G HA3 0.703 4.666 3.960 0.006 0.000 0.163 325 G C 0.469 175.377 174.900 0.013 0.000 1.602 325 G CA 1.596 46.708 45.100 0.019 0.000 1.067 325 G HN 1.689 nan 8.290 nan 0.000 0.568 326 T N -2.430 112.141 114.554 0.029 0.000 2.626 326 T HA 0.627 4.980 4.350 0.006 0.000 0.279 326 T C -0.446 174.289 174.700 0.058 0.000 0.983 326 T CA 0.413 62.541 62.100 0.046 0.000 1.059 326 T CB 1.201 70.092 68.868 0.038 0.000 1.396 326 T HN 1.339 nan 8.240 nan 0.000 0.519 327 S N -0.424 115.316 115.700 0.065 0.000 2.800 327 S HA 0.436 4.909 4.470 0.006 0.000 0.293 327 S C -0.585 173.999 174.600 -0.027 0.000 1.209 327 S CA -0.579 57.648 58.200 0.045 0.000 0.884 327 S CB 0.534 63.781 63.200 0.078 0.000 1.244 327 S HN 0.543 nan 8.310 nan 0.000 0.540 328 D N 0.779 121.187 120.400 0.014 0.000 2.363 328 D HA 0.190 4.833 4.640 0.006 0.000 0.226 328 D C 1.812 178.059 176.300 -0.088 0.000 1.020 328 D CA 1.031 55.058 54.000 0.046 0.000 0.892 328 D CB -0.710 40.193 40.800 0.173 0.000 0.900 328 D HN 0.702 nan 8.370 nan 0.000 0.531 329 G N 1.420 110.139 108.800 -0.135 0.000 2.470 329 G HA2 -0.287 3.677 3.960 0.006 0.000 0.220 329 G HA3 -0.287 3.677 3.960 0.006 0.000 0.220 329 G C 1.599 175.969 174.900 -0.883 0.000 1.121 329 G CA 0.430 45.355 45.100 -0.292 0.000 0.766 329 G HN 0.375 nan 8.290 nan 0.000 0.553 330 R N -0.995 119.004 120.500 -0.836 0.000 2.189 330 R HA 0.079 4.423 4.340 0.006 0.000 0.223 330 R C 1.734 177.551 176.300 -0.804 0.000 1.092 330 R CA 1.174 56.662 56.100 -1.020 0.000 0.989 330 R CB -0.491 29.446 30.300 -0.604 0.000 0.876 330 R HN 0.349 nan 8.270 nan 0.000 0.457 331 F N 1.065 120.834 119.950 -0.302 0.000 2.317 331 F HA 0.278 4.808 4.527 0.005 0.000 0.290 331 F C 2.127 177.791 175.800 -0.226 0.000 1.075 331 F CA -0.106 57.766 58.000 -0.214 0.000 1.380 331 F CB -0.244 38.667 39.000 -0.148 0.000 1.093 331 F HN -0.168 nan 8.300 nan 0.000 0.524 332 I N 0.032 120.564 120.570 -0.064 0.000 2.493 332 I HA -0.221 3.953 4.170 0.006 0.000 0.254 332 I C 2.299 178.325 176.117 -0.150 0.000 1.160 332 I CA 0.941 62.187 61.300 -0.090 0.000 1.445 332 I CB -0.364 37.595 38.000 -0.067 0.000 1.086 332 I HN -0.006 nan 8.210 nan 0.000 0.433 333 K N 2.207 122.437 120.400 -0.282 0.000 2.152 333 K HA -0.044 4.279 4.320 0.006 0.000 0.206 333 K C 1.122 177.642 176.600 -0.133 0.000 1.048 333 K CA 1.019 57.168 56.287 -0.229 0.000 0.933 333 K CB -0.346 31.938 32.500 -0.360 0.000 0.721 333 K HN 0.300 nan 8.250 nan 0.000 0.447 337 Q N 1.253 120.997 119.800 -0.093 0.000 2.077 337 Q HA -0.103 4.240 4.340 0.006 0.000 0.206 337 Q C 0.331 176.295 176.000 -0.061 0.000 0.989 337 Q CA 2.639 58.386 55.803 -0.093 0.000 0.853 337 Q CB 0.082 28.729 28.738 -0.151 0.000 0.907 337 Q HN 0.790 nan 8.270 nan 0.000 0.418 338 E N -0.628 119.535 120.200 -0.061 0.000 2.248 338 E HA 0.567 4.921 4.350 0.006 0.000 0.267 338 E C -1.609 175.022 176.600 0.052 0.000 0.877 338 E CA -0.595 55.819 56.400 0.024 0.000 0.759 338 E CB 2.257 32.025 29.700 0.112 0.000 1.182 338 E HN 0.201 nan 8.360 nan 0.000 0.418 339 L N 4.513 125.771 121.223 0.058 0.000 2.455 339 L HA 0.630 4.973 4.340 0.006 0.000 0.264 339 L C -1.508 175.402 176.870 0.068 0.000 0.968 339 L CA -0.562 54.313 54.840 0.058 0.000 0.827 339 L CB 1.317 43.399 42.059 0.037 0.000 1.317 339 L HN 0.688 nan 8.230 nan 0.000 0.407 340 I N -0.052 120.547 120.570 0.049 0.000 3.145 340 I HA 0.658 4.832 4.170 0.006 0.000 0.313 340 I C -1.355 174.777 176.117 0.026 0.000 1.122 340 I CA -0.770 60.553 61.300 0.038 0.000 0.987 340 I CB 2.516 40.536 38.000 0.033 0.000 1.236 340 I HN 0.572 nan 8.210 nan 0.000 0.453 341 E N 2.435 122.651 120.200 0.027 0.000 2.222 341 E HA 0.697 5.051 4.350 0.006 0.000 0.267 341 E C -1.617 175.015 176.600 0.053 0.000 0.884 341 E CA -0.835 55.579 56.400 0.023 0.000 0.764 341 E CB 3.121 32.836 29.700 0.026 0.000 1.169 341 E HN 0.497 nan 8.360 nan 0.000 0.413 342 L N 1.196 122.479 121.223 0.100 0.000 2.614 342 L HA 0.731 5.074 4.340 0.006 0.000 0.264 342 L C -1.025 175.974 176.870 0.216 0.000 0.940 342 L CA 0.134 55.063 54.840 0.148 0.000 0.903 342 L CB 1.702 43.883 42.059 0.202 0.000 1.306 342 L HN 0.679 nan 8.230 nan 0.000 0.410 343 G N 3.897 112.768 108.800 0.119 0.000 2.619 343 G HA2 0.673 4.636 3.960 0.006 0.000 0.305 343 G HA3 0.673 4.636 3.960 0.006 0.000 0.305 343 G C -3.410 171.507 174.900 0.030 0.000 1.330 343 G CA -0.626 44.540 45.100 0.110 0.000 0.789 343 G HN 0.489 nan 8.290 nan 0.000 0.487 344 P HA 0.304 nan 4.420 nan 0.000 0.289 344 P C 0.351 177.645 177.300 -0.011 0.000 1.299 344 P CA -0.126 62.967 63.100 -0.011 0.000 0.766 344 P CB 0.919 32.608 31.700 -0.017 0.000 1.226 345 S N 0.602 116.288 115.700 -0.024 0.000 2.563 345 S HA -0.045 4.428 4.470 0.006 0.000 0.294 345 S C 1.227 175.810 174.600 -0.029 0.000 1.279 345 S CA -0.244 57.939 58.200 -0.027 0.000 1.069 345 S CB -0.918 62.260 63.200 -0.036 0.000 0.828 345 S HN 0.524 nan 8.310 nan 0.000 0.497 346 N N 4.325 123.007 118.700 -0.031 0.000 2.268 346 N HA 0.149 4.892 4.740 0.006 0.000 0.204 346 N C 1.361 176.837 175.510 -0.056 0.000 1.124 346 N CA 0.493 53.516 53.050 -0.045 0.000 0.838 346 N CB -0.540 37.920 38.487 -0.045 0.000 0.994 346 N HN 0.532 nan 8.380 nan 0.000 0.489 347 A N 1.127 123.920 122.820 -0.046 0.000 1.903 347 A HA -0.207 4.117 4.320 0.006 0.000 0.219 347 A C 2.127 179.679 177.584 -0.053 0.000 1.191 347 A CA 2.507 54.517 52.037 -0.045 0.000 0.638 347 A CB -1.286 17.691 19.000 -0.039 0.000 0.823 347 A HN 0.568 nan 8.150 nan 0.000 0.451 348 T N -1.629 112.891 114.554 -0.057 0.000 3.145 348 T HA 0.422 4.776 4.350 0.006 0.000 0.255 348 T C 0.582 175.248 174.700 -0.057 0.000 1.039 348 T CA 0.055 62.121 62.100 -0.057 0.000 0.928 348 T CB -1.128 67.707 68.868 -0.055 0.000 1.029 348 T HN 0.632 nan 8.240 nan 0.000 0.554 349 I N -0.111 120.398 120.570 -0.101 0.000 2.872 349 I HA 0.175 4.348 4.170 0.006 0.000 0.291 349 I C 0.636 176.662 176.117 -0.152 0.000 1.216 349 I CA -0.051 61.143 61.300 -0.177 0.000 1.424 349 I CB -0.443 37.335 38.000 -0.370 0.000 1.351 349 I HN 0.537 nan 8.210 nan 0.000 0.592 350 H N 1.011 120.129 119.070 0.078 0.000 2.921 350 H HA -0.196 4.363 4.556 0.005 0.000 0.281 350 H C -0.319 175.036 175.328 0.045 0.000 1.165 350 H CA 0.740 56.836 56.048 0.080 0.000 1.151 350 H CB -1.457 28.343 29.762 0.064 0.000 1.311 350 H HN 0.764 nan 8.280 nan 0.000 0.361 351 Q N 0.161 120.014 119.800 0.089 0.000 2.359 351 Q HA 0.500 4.843 4.340 0.006 0.000 0.275 351 Q C 0.165 176.025 176.000 -0.234 0.000 1.082 351 Q CA -1.329 54.447 55.803 -0.044 0.000 0.849 351 Q CB 2.001 30.691 28.738 -0.080 0.000 1.377 351 Q HN 0.250 nan 8.270 nan 0.000 0.452 352 I N -0.680 119.624 120.570 -0.443 0.000 2.836 352 I HA 0.083 4.256 4.170 0.006 0.000 0.285 352 I C 0.133 175.559 176.117 -1.152 0.000 1.174 352 I CA -0.259 60.314 61.300 -1.211 0.000 1.405 352 I CB 0.114 37.518 38.000 -0.993 0.000 1.385 352 I HN 0.607 nan 8.210 nan 0.000 0.594 353 N N 0.550 118.210 118.700 -1.732 0.000 2.747 353 N HA -0.237 4.506 4.740 0.006 0.000 0.249 353 N C 0.028 175.511 175.510 -0.045 0.000 1.107 353 N CA 1.087 53.853 53.050 -0.473 0.000 0.707 353 N CB -1.218 37.148 38.487 -0.201 0.000 1.054 353 N HN 0.984 nan 8.380 nan 0.000 0.555 354 E N 1.233 121.373 120.200 -0.100 0.000 2.481 354 E HA 0.063 4.416 4.350 0.006 0.000 0.263 354 E C 0.361 177.010 176.600 0.082 0.000 0.992 354 E CA 0.325 56.768 56.400 0.072 0.000 0.938 354 E CB 0.395 30.219 29.700 0.208 0.000 0.933 354 E HN 0.549 nan 8.360 nan 0.000 0.453 355 N N 1.222 119.875 118.700 -0.079 0.000 3.046 355 N HA 0.432 5.176 4.740 0.006 0.000 0.243 355 N C -1.993 173.405 175.510 -0.187 0.000 1.452 355 N CA -0.917 51.981 53.050 -0.253 0.000 0.882 355 N CB 1.802 39.802 38.487 -0.811 0.000 1.425 355 N HN 0.258 nan 8.380 nan 0.000 0.517 356 V N -0.236 119.563 119.914 -0.192 0.000 2.841 356 V HA 0.559 4.682 4.120 0.006 0.000 0.310 356 V C -0.651 175.363 176.094 -0.133 0.000 1.090 356 V CA -0.847 61.379 62.300 -0.124 0.000 0.930 356 V CB 1.826 33.611 31.823 -0.064 0.000 1.014 356 V HN 0.743 nan 8.190 nan 0.000 0.425 357 R N 4.271 124.713 120.500 -0.097 0.000 2.489 357 R HA 0.225 4.569 4.340 0.006 0.000 0.287 357 R C 1.105 177.372 176.300 -0.056 0.000 1.053 357 R CA -0.086 55.968 56.100 -0.076 0.000 1.036 357 R CB 0.585 30.852 30.300 -0.054 0.000 0.966 357 R HN 0.725 nan 8.270 nan 0.000 0.432 358 L N 2.481 123.678 121.223 -0.043 0.000 2.012 358 L HA -0.287 4.057 4.340 0.006 0.000 0.210 358 L C 1.625 178.481 176.870 -0.024 0.000 1.073 358 L CA 1.335 56.160 54.840 -0.026 0.000 0.748 358 L CB -0.339 41.715 42.059 -0.010 0.000 0.891 358 L HN 0.618 nan 8.230 nan 0.000 0.431 359 N N -0.285 118.401 118.700 -0.023 0.000 2.381 359 N HA -0.151 4.593 4.740 0.006 0.000 0.182 359 N C 1.311 176.802 175.510 -0.032 0.000 1.025 359 N CA 0.942 53.978 53.050 -0.023 0.000 0.888 359 N CB -0.307 38.169 38.487 -0.019 0.000 0.965 359 N HN 0.285 nan 8.380 nan 0.000 0.438 360 D N 0.393 120.770 120.400 -0.038 0.000 2.269 360 D HA 0.028 4.672 4.640 0.006 0.000 0.208 360 D C 1.938 178.203 176.300 -0.058 0.000 0.963 360 D CA 0.189 54.159 54.000 -0.049 0.000 0.864 360 D CB 0.051 40.820 40.800 -0.050 0.000 0.936 360 D HN 0.310 nan 8.370 nan 0.000 0.505 361 I N 1.172 121.714 120.570 -0.047 0.000 2.090 361 I HA -0.197 3.977 4.170 0.006 0.000 0.236 361 I C -0.607 175.479 176.117 -0.053 0.000 1.064 361 I CA 1.120 62.393 61.300 -0.044 0.000 1.324 361 I CB -1.349 36.636 38.000 -0.025 0.000 1.044 361 I HN -0.014 nan 8.210 nan 0.000 0.399 362 P HA -0.163 nan 4.420 nan 0.000 0.216 362 P C 1.358 178.626 177.300 -0.053 0.000 1.150 362 P CA 1.558 64.635 63.100 -0.038 0.000 0.837 362 P CB -0.021 31.664 31.700 -0.026 0.000 0.786 363 K N -0.960 119.405 120.400 -0.059 0.000 2.097 363 K HA -0.125 4.198 4.320 0.006 0.000 0.206 363 K C 1.963 178.492 176.600 -0.118 0.000 1.049 363 K CA 0.981 57.227 56.287 -0.069 0.000 0.933 363 K CB -0.820 31.644 32.500 -0.060 0.000 0.717 363 K HN 0.057 nan 8.250 nan 0.000 0.442 364 L N 0.682 121.807 121.223 -0.164 0.000 2.056 364 L HA -0.124 4.219 4.340 0.006 0.000 0.207 364 L C 2.276 178.902 176.870 -0.407 0.000 1.078 364 L CA 1.708 56.352 54.840 -0.326 0.000 0.749 364 L CB -0.717 41.148 42.059 -0.323 0.000 0.901 364 L HN 0.023 nan 8.230 nan 0.000 0.433 365 S N -0.791 114.793 115.700 -0.192 0.000 2.382 365 S HA -0.147 4.327 4.470 0.006 0.000 0.228 365 S C 2.147 176.724 174.600 -0.039 0.000 1.027 365 S CA 1.149 59.303 58.200 -0.075 0.000 0.991 365 S CB -0.438 62.745 63.200 -0.028 0.000 0.823 365 S HN 0.667 nan 8.310 nan 0.000 0.469 366 A N 0.699 123.485 122.820 -0.056 0.000 1.902 366 A HA -0.000 4.323 4.320 0.006 0.000 0.217 366 A C 2.321 179.896 177.584 -0.014 0.000 1.181 366 A CA 1.709 53.733 52.037 -0.022 0.000 0.623 366 A CB -0.993 17.992 19.000 -0.025 0.000 0.818 366 A HN 0.439 nan 8.150 nan 0.000 0.443 367 V N -1.064 118.814 119.914 -0.061 0.000 2.295 367 V HA -0.271 3.852 4.120 0.006 0.000 0.246 367 V C 2.436 178.587 176.094 0.096 0.000 1.049 367 V CA 1.952 64.238 62.300 -0.023 0.000 1.024 367 V CB -1.041 30.730 31.823 -0.085 0.000 0.648 367 V HN 0.630 nan 8.190 nan 0.000 0.447 368 Y N 0.648 120.973 120.300 0.042 0.000 2.128 368 Y HA -0.243 4.310 4.550 0.006 0.000 0.284 368 Y C 2.637 178.523 175.900 -0.024 0.000 1.154 368 Y CA 1.470 59.619 58.100 0.081 0.000 1.149 368 Y CB -0.905 37.653 38.460 0.164 0.000 0.976 368 Y HN 0.405 nan 8.280 nan 0.000 0.505 369 E N -0.373 119.887 120.200 0.101 0.000 2.110 369 E HA -0.160 4.193 4.350 0.006 0.000 0.193 369 E C 2.535 179.116 176.600 -0.032 0.000 0.988 369 E CA 1.095 57.489 56.400 -0.011 0.000 0.804 369 E CB -0.503 29.219 29.700 0.036 0.000 0.745 369 E HN 0.478 nan 8.360 nan 0.000 0.458 370 G N 1.100 109.905 108.800 0.009 0.000 2.422 370 G HA2 -0.237 3.726 3.960 0.006 0.000 0.218 370 G HA3 -0.237 3.726 3.960 0.006 0.000 0.218 370 G C 1.568 176.441 174.900 -0.044 0.000 1.146 370 G CA 0.843 45.940 45.100 -0.004 0.000 0.769 370 G HN 0.258 nan 8.290 nan 0.000 0.547 371 I N 0.208 120.763 120.570 -0.024 0.000 2.252 371 I HA -0.072 4.102 4.170 0.006 0.000 0.245 371 I C 2.676 178.691 176.117 -0.170 0.000 1.102 371 I CA 0.463 61.730 61.300 -0.055 0.000 1.385 371 I CB -0.143 37.880 38.000 0.037 0.000 1.064 371 I HN 0.126 nan 8.210 nan 0.000 0.414 372 L N -0.146 120.913 121.223 -0.273 0.000 2.012 372 L HA -0.220 4.124 4.340 0.006 0.000 0.210 372 L C 2.615 179.081 176.870 -0.673 0.000 1.073 372 L CA 1.131 55.593 54.840 -0.631 0.000 0.748 372 L CB -0.675 40.715 42.059 -1.115 0.000 0.891 372 L HN 0.082 nan 8.230 nan 0.000 0.431 373 V N -0.074 119.592 119.914 -0.414 0.000 2.332 373 V HA -0.304 3.820 4.120 0.006 0.000 0.248 373 V C 2.558 178.584 176.094 -0.113 0.000 1.055 373 V CA 1.888 64.097 62.300 -0.152 0.000 1.038 373 V CB -0.623 31.172 31.823 -0.046 0.000 0.651 373 V HN 0.429 nan 8.190 nan 0.000 0.450 374 R N -0.747 119.680 120.500 -0.123 0.000 2.153 374 R HA 0.095 4.439 4.340 0.006 0.000 0.218 374 R C 2.092 178.315 176.300 -0.128 0.000 1.072 374 R CA 0.873 56.914 56.100 -0.098 0.000 0.990 374 R CB -0.129 30.119 30.300 -0.088 0.000 0.889 374 R HN 0.429 nan 8.270 nan 0.000 0.452 375 L N -0.177 120.935 121.223 -0.186 0.000 2.354 375 L HA 0.099 4.443 4.340 0.006 0.000 0.212 375 L C 0.309 177.130 176.870 -0.082 0.000 1.091 375 L CA 0.217 54.926 54.840 -0.219 0.000 0.828 375 L CB 0.099 41.964 42.059 -0.325 0.000 0.973 375 L HN 0.033 nan 8.230 nan 0.000 0.461 376 L N 0.000 121.185 121.223 -0.064 0.000 2.949 376 L HA 0.000 4.343 4.340 0.006 0.000 0.249 376 L CA 0.000 54.883 54.840 0.072 0.000 0.813 376 L CB 0.000 42.097 42.059 0.064 0.000 0.961 376 L HN 0.000 nan 8.230 nan 0.000 0.502