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 3obk_1_D DATA FIRST_RESID 5 DATA SEQUENCE GPLDNNNYGE VWLPIQARPR RNRKNRAVRQ LVQENLVKPS SLIYPLFVHD DATA SEQUENCE EETSVPIPSM PGQSRLSMED LLKEVGEARS YGIKAFMLFP KVDDELKSVM DATA SEQUENCE AEESYNPDGL LPRAIMALKE AFPDVLLLAD VALDPYSSMG HDGVVDEQSG DATA SEQUENCE KIVNDLTVHQ LCKQAITLAR AGADMVCPSD MMDGRVSAIR ESLDMEGCTD DATA SEQUENCE TSILAYSCKY ASSFYGPFRD ALDSHMVGGT DKKTYQMDPS NSREAEREAE DATA SEQUENCE ADASEGADML MVKPGLPYLD VLAKIREKSK LPMVAYHVSG EYAMLKAAAE DATA SEQUENCE KGYISEKDTV LEVLKSFRRA GADAVATYYA KEAAKWMVED MKGTQKFTEP DATA SEQUENCE CY 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.870 174.900 -0.050 0.000 0.946 5 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 6 P HA 0.183 nan 4.420 nan 0.000 0.220 6 P C 0.684 177.918 177.300 -0.111 0.000 1.152 6 P CA 0.435 63.488 63.100 -0.078 0.000 0.812 6 P CB 0.273 31.934 31.700 -0.065 0.000 0.792 7 L N -0.117 121.053 121.223 -0.088 0.000 2.399 7 L HA 0.341 4.681 4.340 0.000 0.000 0.266 7 L C 0.702 177.515 176.870 -0.094 0.000 1.114 7 L CA -0.254 54.525 54.840 -0.101 0.000 0.804 7 L CB 0.498 42.531 42.059 -0.044 0.000 1.146 7 L HN -0.064 nan 8.230 nan 0.000 0.451 8 D N -0.159 120.176 120.400 -0.110 0.000 2.846 8 D HA 0.432 5.072 4.640 0.000 0.000 0.273 8 D C -1.379 175.003 176.300 0.136 0.000 1.145 8 D CA -0.617 53.365 54.000 -0.031 0.000 1.091 8 D CB 1.569 42.280 40.800 -0.149 0.000 1.364 8 D HN 0.497 nan 8.370 nan 0.000 0.613 9 N N 0.122 118.981 118.700 0.265 0.000 2.260 9 N HA 0.307 5.047 4.740 0.000 0.000 0.293 9 N C -0.701 175.060 175.510 0.418 0.000 1.058 9 N CA -0.806 52.429 53.050 0.308 0.000 0.824 9 N CB 1.659 40.245 38.487 0.164 0.000 1.551 9 N HN 0.357 nan 8.380 nan 0.000 0.475 10 N N 0.630 119.500 118.700 0.284 0.000 2.328 10 N HA 0.142 4.883 4.740 0.000 0.000 0.277 10 N C 0.217 175.730 175.510 0.006 0.000 1.286 10 N CA -0.162 52.880 53.050 -0.014 0.000 0.949 10 N CB 0.281 38.620 38.487 -0.247 0.000 1.136 10 N HN 0.345 nan 8.380 nan 0.000 0.550 11 N N -1.413 117.236 118.700 -0.085 0.000 2.453 11 N HA -0.097 4.644 4.740 0.000 0.000 0.183 11 N C 0.244 175.582 175.510 -0.286 0.000 1.041 11 N CA 0.828 53.772 53.050 -0.176 0.000 0.900 11 N CB -0.321 38.002 38.487 -0.274 0.000 0.961 11 N HN 0.560 nan 8.380 nan 0.000 0.443 12 Y N -0.724 119.546 120.300 -0.050 0.000 2.468 12 Y HA 0.298 4.848 4.550 0.000 0.000 0.268 12 Y C 1.727 177.623 175.900 -0.007 0.000 1.177 12 Y CA -0.030 58.052 58.100 -0.029 0.000 1.265 12 Y CB 0.231 38.669 38.460 -0.037 0.000 1.103 12 Y HN 0.034 nan 8.280 nan 0.000 0.522 13 G N 0.351 109.219 108.800 0.112 0.000 2.184 13 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 13 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 13 G C 0.042 175.008 174.900 0.110 0.000 0.975 13 G CA 0.048 45.206 45.100 0.097 0.000 0.642 13 G HN 0.436 nan 8.290 nan 0.000 0.536 14 E N -0.054 120.220 120.200 0.124 0.000 2.383 14 E HA 0.404 4.754 4.350 0.000 0.000 0.264 14 E C 0.831 177.520 176.600 0.148 0.000 1.050 14 E CA -0.467 55.996 56.400 0.106 0.000 0.896 14 E CB 1.371 31.115 29.700 0.074 0.000 0.982 14 E HN 0.128 nan 8.360 nan 0.000 0.424 15 V N 3.000 122.990 119.914 0.128 0.000 2.617 15 V HA -0.062 4.058 4.120 0.000 0.000 0.304 15 V C -0.546 175.693 176.094 0.242 0.000 1.040 15 V CA 0.596 62.985 62.300 0.148 0.000 1.149 15 V CB -0.225 31.652 31.823 0.090 0.000 0.914 15 V HN 0.620 nan 8.190 nan 0.000 0.487 16 W N 6.995 128.303 121.300 0.015 0.000 3.132 16 W HA 0.558 5.218 4.660 0.000 0.000 0.337 16 W C -1.688 174.837 176.519 0.009 0.000 1.082 16 W CA -1.476 55.878 57.345 0.014 0.000 1.242 16 W CB 1.390 30.864 29.460 0.023 0.000 1.354 16 W HN 0.451 nan 8.180 nan 0.000 0.461 17 L N 9.786 130.919 121.223 -0.149 0.000 2.260 17 L HA 0.563 4.903 4.340 0.000 0.000 0.289 17 L C -1.878 174.644 176.870 -0.579 0.000 1.057 17 L CA -1.848 52.804 54.840 -0.313 0.000 0.811 17 L CB 1.048 43.044 42.059 -0.104 0.000 1.184 17 L HN 0.267 nan 8.230 nan 0.000 0.429 18 P HA 0.145 nan 4.420 nan 0.000 0.237 18 P C -0.116 177.053 177.300 -0.219 0.000 1.723 18 P CA 0.247 62.895 63.100 -0.754 0.000 0.882 18 P CB -0.383 30.816 31.700 -0.834 0.000 1.810 19 I N 0.002 120.515 120.570 -0.095 0.000 2.474 19 I HA 0.044 4.214 4.170 0.000 0.000 0.287 19 I C 1.281 177.430 176.117 0.052 0.000 1.048 19 I CA -0.259 61.029 61.300 -0.020 0.000 1.383 19 I CB 1.345 39.335 38.000 -0.016 0.000 1.412 19 I HN 0.024 nan 8.210 nan 0.000 0.531 20 Q N 5.424 125.249 119.800 0.041 0.000 2.061 20 Q HA 0.133 4.473 4.340 0.000 0.000 0.195 20 Q C 0.585 176.615 176.000 0.050 0.000 0.967 20 Q CA 0.664 56.504 55.803 0.062 0.000 0.829 20 Q CB 0.000 28.766 28.738 0.047 0.000 0.900 20 Q HN 0.791 nan 8.270 nan 0.000 0.450 21 A N 1.632 124.471 122.820 0.031 0.000 2.409 21 A HA 0.340 4.660 4.320 0.000 0.000 0.262 21 A C -0.415 177.185 177.584 0.026 0.000 1.113 21 A CA -0.021 52.030 52.037 0.025 0.000 0.790 21 A CB 0.222 19.230 19.000 0.014 0.000 1.046 21 A HN 0.179 nan 8.150 nan 0.000 0.496 22 R N 3.107 123.623 120.500 0.027 0.000 2.467 22 R HA 0.275 4.615 4.340 0.000 0.000 0.299 22 R C -2.324 173.985 176.300 0.016 0.000 1.120 22 R CA -1.413 54.702 56.100 0.025 0.000 0.940 22 R CB 1.576 31.898 30.300 0.037 0.000 1.161 22 R HN 0.459 nan 8.270 nan 0.000 0.506 23 P HA -0.118 nan 4.420 nan 0.000 0.219 23 P C 0.737 178.039 177.300 0.003 0.000 1.146 23 P CA 1.015 64.117 63.100 0.004 0.000 0.808 23 P CB 0.293 31.994 31.700 0.001 0.000 0.779 24 R N -0.753 119.750 120.500 0.005 0.000 2.193 24 R HA -0.046 4.294 4.340 0.000 0.000 0.229 24 R C 2.261 178.563 176.300 0.004 0.000 1.110 24 R CA 0.808 56.910 56.100 0.003 0.000 0.988 24 R CB -0.305 29.999 30.300 0.006 0.000 0.871 24 R HN 0.250 nan 8.270 nan 0.000 0.458 25 R N 0.383 120.888 120.500 0.008 0.000 2.096 25 R HA -0.052 4.288 4.340 0.000 0.000 0.235 25 R C 1.225 177.527 176.300 0.003 0.000 1.127 25 R CA 1.036 57.140 56.100 0.006 0.000 0.968 25 R CB -0.120 30.186 30.300 0.010 0.000 0.861 25 R HN 0.187 nan 8.270 nan 0.000 0.440 26 N N 0.550 119.251 118.700 0.002 0.000 2.521 26 N HA -0.037 4.703 4.740 0.000 0.000 0.188 26 N C 0.551 176.059 175.510 -0.003 0.000 1.146 26 N CA 0.663 53.713 53.050 -0.000 0.000 0.893 26 N CB 0.273 38.760 38.487 -0.001 0.000 0.975 26 N HN 0.242 nan 8.380 nan 0.000 0.451 27 R N -0.501 119.998 120.500 -0.003 0.000 2.508 27 R HA 0.228 4.569 4.340 0.000 0.000 0.300 27 R C 1.280 177.577 176.300 -0.005 0.000 0.970 27 R CA -0.206 55.891 56.100 -0.005 0.000 1.102 27 R CB 0.466 30.762 30.300 -0.007 0.000 1.246 27 R HN 0.003 nan 8.270 nan 0.000 0.539 28 K N 1.531 121.929 120.400 -0.003 0.000 2.127 28 K HA -0.187 4.133 4.320 0.000 0.000 0.208 28 K C 0.164 176.761 176.600 -0.005 0.000 1.047 28 K CA 2.010 58.294 56.287 -0.004 0.000 0.927 28 K CB -0.041 32.457 32.500 -0.004 0.000 0.716 28 K HN 0.326 nan 8.250 nan 0.000 0.450 29 N N -3.687 115.010 118.700 -0.004 0.000 3.227 29 N HA 0.055 4.795 4.740 0.000 0.000 0.241 29 N C -0.123 175.385 175.510 -0.002 0.000 1.480 29 N CA -0.871 52.177 53.050 -0.004 0.000 0.886 29 N CB 0.587 39.072 38.487 -0.004 0.000 1.406 29 N HN -0.225 nan 8.380 nan 0.000 0.514 30 R N -0.356 120.144 120.500 0.000 0.000 2.081 30 R HA 0.036 4.376 4.340 0.000 0.000 0.235 30 R C 1.681 177.983 176.300 0.004 0.000 1.131 30 R CA 1.977 58.079 56.100 0.004 0.000 0.960 30 R CB -0.740 29.566 30.300 0.009 0.000 0.856 30 R HN 0.661 nan 8.270 nan 0.000 0.436 31 A N 0.300 123.121 122.820 0.003 0.000 1.873 31 A HA -0.160 4.161 4.320 0.000 0.000 0.218 31 A C 2.271 179.856 177.584 0.001 0.000 1.193 31 A CA 1.984 54.022 52.037 0.002 0.000 0.629 31 A CB -0.785 18.215 19.000 0.001 0.000 0.826 31 A HN 0.235 nan 8.150 nan 0.000 0.447 32 V N -0.019 119.895 119.914 -0.000 0.000 2.295 32 V HA -0.266 3.854 4.120 0.000 0.000 0.246 32 V C 2.595 178.689 176.094 -0.001 0.000 1.049 32 V CA 2.196 64.495 62.300 -0.001 0.000 1.024 32 V CB -0.904 30.918 31.823 -0.002 0.000 0.648 32 V HN 0.516 nan 8.190 nan 0.000 0.447 33 R N -0.324 120.175 120.500 -0.001 0.000 2.127 33 R HA -0.206 4.134 4.340 0.000 0.000 0.238 33 R C 2.396 178.696 176.300 -0.000 0.000 1.134 33 R CA 1.597 57.696 56.100 -0.002 0.000 0.975 33 R CB -0.303 29.995 30.300 -0.002 0.000 0.865 33 R HN 0.623 nan 8.270 nan 0.000 0.447 34 Q N 0.370 120.171 119.800 0.002 0.000 2.083 34 Q HA -0.050 4.290 4.340 0.000 0.000 0.198 34 Q C 2.268 178.268 176.000 -0.001 0.000 0.969 34 Q CA 0.876 56.681 55.803 0.003 0.000 0.838 34 Q CB 0.015 28.756 28.738 0.006 0.000 0.900 34 Q HN 0.345 nan 8.270 nan 0.000 0.436 35 L N 0.412 121.634 121.223 -0.001 0.000 2.043 35 L HA -0.174 4.166 4.340 0.000 0.000 0.212 35 L C 2.220 179.087 176.870 -0.005 0.000 1.075 35 L CA 1.304 56.142 54.840 -0.003 0.000 0.752 35 L CB -0.314 41.744 42.059 -0.002 0.000 0.891 35 L HN 0.262 nan 8.230 nan 0.000 0.432 36 V N -3.820 116.091 119.914 -0.005 0.000 3.647 36 V HA 0.053 4.173 4.120 0.000 0.000 0.279 36 V C 1.079 177.169 176.094 -0.007 0.000 1.314 36 V CA -0.229 62.067 62.300 -0.006 0.000 1.125 36 V CB -0.400 31.420 31.823 -0.005 0.000 0.907 36 V HN 0.332 nan 8.190 nan 0.000 0.434 37 Q N 1.399 121.195 119.800 -0.006 0.000 2.247 37 Q HA -0.025 4.315 4.340 0.000 0.000 0.288 37 Q C 0.960 176.954 176.000 -0.009 0.000 1.079 37 Q CA 0.627 56.426 55.803 -0.006 0.000 0.932 37 Q CB 0.630 29.366 28.738 -0.003 0.000 1.133 37 Q HN 0.704 nan 8.270 nan 0.000 0.377 38 E N 2.826 123.020 120.200 -0.009 0.000 2.230 38 E HA 0.022 4.372 4.350 0.000 0.000 0.192 38 E C -0.195 176.399 176.600 -0.010 0.000 0.987 38 E CA 0.410 56.804 56.400 -0.010 0.000 0.841 38 E CB 0.406 30.100 29.700 -0.009 0.000 0.783 38 E HN 0.542 nan 8.360 nan 0.000 0.481 39 N N 0.392 119.088 118.700 -0.007 0.000 2.229 39 N HA 0.400 5.140 4.740 0.000 0.000 0.298 39 N C -1.174 174.336 175.510 0.001 0.000 1.114 39 N CA -0.365 52.683 53.050 -0.003 0.000 0.776 39 N CB 2.396 40.884 38.487 0.001 0.000 1.501 39 N HN -0.098 nan 8.380 nan 0.000 0.474 40 L N 1.002 122.226 121.223 0.002 0.000 2.370 40 L HA 0.630 4.970 4.340 0.000 0.000 0.266 40 L C -0.495 176.385 176.870 0.016 0.000 1.002 40 L CA -1.073 53.772 54.840 0.010 0.000 0.818 40 L CB 2.364 44.422 42.059 -0.002 0.000 1.325 40 L HN 0.077 nan 8.230 nan 0.000 0.418 41 V N 1.910 121.843 119.914 0.031 0.000 2.513 41 V HA 0.529 4.649 4.120 0.000 0.000 0.299 41 V C -0.402 175.713 176.094 0.034 0.000 1.035 41 V CA -0.644 61.676 62.300 0.034 0.000 0.889 41 V CB 1.893 33.748 31.823 0.052 0.000 0.988 41 V HN 0.817 nan 8.190 nan 0.000 0.440 42 K N 3.467 123.878 120.400 0.018 0.000 2.477 42 K HA 0.626 4.946 4.320 0.000 0.000 0.255 42 K C -2.691 173.910 176.600 0.003 0.000 0.952 42 K CA -1.833 54.464 56.287 0.016 0.000 0.826 42 K CB 2.109 34.613 32.500 0.007 0.000 1.331 42 K HN 0.131 nan 8.250 nan 0.000 0.437 43 P HA -0.268 nan 4.420 nan 0.000 0.216 43 P C 1.069 178.341 177.300 -0.048 0.000 1.154 43 P CA 1.746 64.836 63.100 -0.016 0.000 0.865 43 P CB 0.080 31.782 31.700 0.003 0.000 0.789 44 S N -2.473 113.205 115.700 -0.037 0.000 2.603 44 S HA 0.044 4.514 4.470 0.000 0.000 0.229 44 S C 1.595 176.156 174.600 -0.065 0.000 0.972 44 S CA 0.678 58.847 58.200 -0.053 0.000 0.935 44 S CB -0.948 62.236 63.200 -0.028 0.000 0.769 44 S HN -0.033 nan 8.310 nan 0.000 0.536 45 S N 0.687 116.351 115.700 -0.061 0.000 2.556 45 S HA 0.418 4.888 4.470 0.000 0.000 0.216 45 S C 0.309 174.847 174.600 -0.104 0.000 0.970 45 S CA -0.352 57.805 58.200 -0.070 0.000 0.912 45 S CB -0.099 63.073 63.200 -0.046 0.000 0.790 45 S HN 0.483 nan 8.310 nan 0.000 0.504 46 L N 1.761 122.913 121.223 -0.118 0.000 2.322 46 L HA 0.577 4.917 4.340 0.000 0.000 0.279 46 L C -0.616 176.130 176.870 -0.206 0.000 1.036 46 L CA -0.518 54.232 54.840 -0.151 0.000 0.807 46 L CB 1.370 43.357 42.059 -0.120 0.000 1.226 46 L HN 0.060 nan 8.230 nan 0.000 0.433 47 I N 2.307 122.738 120.570 -0.232 0.000 2.404 47 I HA 0.248 4.418 4.170 0.000 0.000 0.293 47 I C -1.121 174.869 176.117 -0.212 0.000 0.992 47 I CA -0.632 60.507 61.300 -0.269 0.000 1.149 47 I CB 1.795 39.625 38.000 -0.282 0.000 1.315 47 I HN 0.395 nan 8.210 nan 0.000 0.446 48 Y N 9.273 129.332 120.300 -0.402 0.000 2.356 48 Y HA 0.527 5.077 4.550 0.000 0.000 0.334 48 Y C -2.662 173.152 175.900 -0.143 0.000 0.958 48 Y CA -3.479 54.461 58.100 -0.267 0.000 1.196 48 Y CB 1.177 39.488 38.460 -0.249 0.000 1.137 48 Y HN 0.285 nan 8.280 nan 0.000 0.485 49 P HA 0.440 nan 4.420 nan 0.000 0.296 49 P C -1.116 176.053 177.300 -0.218 0.000 1.306 49 P CA -0.149 62.859 63.100 -0.153 0.000 0.818 49 P CB 1.714 33.406 31.700 -0.014 0.000 0.969 50 L N 2.954 124.012 121.223 -0.275 0.000 2.309 50 L HA 0.604 4.944 4.340 0.000 0.000 0.261 50 L C -0.451 176.174 176.870 -0.409 0.000 1.021 50 L CA -0.913 53.730 54.840 -0.327 0.000 0.823 50 L CB 1.406 43.314 42.059 -0.252 0.000 1.366 50 L HN 0.215 nan 8.230 nan 0.000 0.423 51 F N 0.734 120.695 119.950 0.018 0.000 2.495 51 F HA 0.639 5.166 4.527 0.000 0.000 0.327 51 F C -0.117 175.638 175.800 -0.076 0.000 1.103 51 F CA -0.853 57.139 58.000 -0.014 0.000 0.949 51 F CB 2.006 40.933 39.000 -0.121 0.000 1.142 51 F HN -0.027 nan 8.300 nan 0.000 0.457 52 V N 4.010 123.996 119.914 0.120 0.000 2.656 52 V HA 0.543 4.663 4.120 0.000 0.000 0.307 52 V C -0.884 175.271 176.094 0.102 0.000 1.051 52 V CA -0.346 61.991 62.300 0.063 0.000 0.893 52 V CB 1.670 33.529 31.823 0.060 0.000 0.999 52 V HN 0.966 nan 8.190 nan 0.000 0.426 53 H N 1.823 120.912 119.070 0.032 0.000 2.771 53 H HA 0.578 5.135 4.556 0.000 0.000 0.367 53 H C -1.092 174.237 175.328 0.003 0.000 1.172 53 H CA -1.039 55.011 56.048 0.005 0.000 1.186 53 H CB 2.302 32.054 29.762 -0.017 0.000 1.790 53 H HN 0.479 nan 8.280 nan 0.000 0.556 54 D N 1.030 121.474 120.400 0.073 0.000 3.057 54 D HA 0.124 4.764 4.640 0.000 0.000 0.246 54 D C -0.647 175.570 176.300 -0.138 0.000 1.238 54 D CA -0.055 53.937 54.000 -0.013 0.000 0.949 54 D CB -0.048 40.749 40.800 -0.004 0.000 1.086 54 D HN 0.374 nan 8.370 nan 0.000 0.487 55 E N -0.516 119.529 120.200 -0.259 0.000 2.378 55 E HA 0.356 4.706 4.350 0.000 0.000 0.265 55 E C 0.827 177.355 176.600 -0.121 0.000 0.932 55 E CA -0.421 55.794 56.400 -0.309 0.000 0.795 55 E CB 0.872 30.169 29.700 -0.672 0.000 1.296 55 E HN 0.204 nan 8.360 nan 0.000 0.438 56 E N 0.076 120.230 120.200 -0.077 0.000 2.299 56 E HA 0.036 4.386 4.350 0.000 0.000 0.193 56 E C 0.445 177.059 176.600 0.022 0.000 0.998 56 E CA 0.859 57.250 56.400 -0.016 0.000 0.851 56 E CB 0.216 29.905 29.700 -0.019 0.000 0.795 56 E HN 0.221 nan 8.360 nan 0.000 0.492 57 T N 0.289 114.866 114.554 0.038 0.000 2.876 57 T HA 0.500 4.850 4.350 0.000 0.000 0.289 57 T C -0.421 174.389 174.700 0.185 0.000 1.014 57 T CA -0.403 61.744 62.100 0.079 0.000 0.986 57 T CB 1.811 70.705 68.868 0.043 0.000 1.021 57 T HN 0.200 nan 8.240 nan 0.000 0.458 58 S N 1.397 117.182 115.700 0.141 0.000 2.601 58 S HA 0.585 5.056 4.470 0.000 0.000 0.271 58 S C -0.434 174.214 174.600 0.080 0.000 1.305 58 S CA -0.637 57.633 58.200 0.116 0.000 1.022 58 S CB 0.902 64.129 63.200 0.044 0.000 0.940 58 S HN 0.480 nan 8.310 nan 0.000 0.525 59 V N 4.527 124.455 119.914 0.024 0.000 2.569 59 V HA 0.337 4.458 4.120 0.000 0.000 0.301 59 V C -2.452 173.614 176.094 -0.046 0.000 1.044 59 V CA -2.029 60.283 62.300 0.020 0.000 0.874 59 V CB 1.847 33.723 31.823 0.089 0.000 1.002 59 V HN 0.638 nan 8.190 nan 0.000 0.424 60 P HA 0.178 nan 4.420 nan 0.000 0.265 60 P C -0.530 176.722 177.300 -0.081 0.000 1.187 60 P CA 0.215 63.289 63.100 -0.043 0.000 0.766 60 P CB 0.475 32.165 31.700 -0.017 0.000 0.820 61 I N 5.807 126.310 120.570 -0.112 0.000 2.291 61 I HA 0.176 4.346 4.170 0.000 0.000 0.290 61 I C -1.452 174.612 176.117 -0.089 0.000 1.050 61 I CA -1.881 59.326 61.300 -0.155 0.000 1.245 61 I CB 1.447 39.279 38.000 -0.280 0.000 1.405 61 I HN 0.298 nan 8.210 nan 0.000 0.478 62 P HA -0.139 nan 4.420 nan 0.000 0.218 62 P C 1.247 178.534 177.300 -0.021 0.000 1.149 62 P CA 1.000 64.080 63.100 -0.033 0.000 0.817 62 P CB 0.168 31.850 31.700 -0.030 0.000 0.785 63 S N -2.507 113.174 115.700 -0.032 0.000 2.593 63 S HA 0.166 4.636 4.470 0.000 0.000 0.217 63 S C 0.881 175.492 174.600 0.018 0.000 0.966 63 S CA 0.096 58.293 58.200 -0.006 0.000 0.914 63 S CB -0.694 62.504 63.200 -0.004 0.000 0.776 63 S HN 0.031 nan 8.310 nan 0.000 0.523 64 M N 2.136 121.740 119.600 0.005 0.000 2.389 64 M HA 0.392 4.872 4.480 0.000 0.000 0.206 64 M C -3.088 173.306 176.300 0.158 0.000 0.976 64 M CA -1.825 53.538 55.300 0.104 0.000 0.648 64 M CB 1.557 34.101 32.600 -0.093 0.000 1.474 64 M HN -0.145 nan 8.290 nan 0.000 0.398 65 P HA 0.088 nan 4.420 nan 0.000 0.264 65 P C 1.038 178.428 177.300 0.149 0.000 1.193 65 P CA 1.269 64.419 63.100 0.085 0.000 0.763 65 P CB 0.647 32.363 31.700 0.026 0.000 0.810 66 G N 1.045 109.907 108.800 0.104 0.000 2.199 66 G HA2 -0.189 3.771 3.960 0.000 0.000 0.254 66 G HA3 -0.189 3.771 3.960 0.000 0.000 0.254 66 G C 0.008 174.978 174.900 0.116 0.000 0.982 66 G CA -0.263 44.910 45.100 0.121 0.000 0.632 66 G HN 0.536 nan 8.290 nan 0.000 0.529 67 Q N 0.377 120.225 119.800 0.080 0.000 2.266 67 Q HA 0.787 5.128 4.340 0.000 0.000 0.261 67 Q C -0.318 175.670 176.000 -0.019 0.000 0.985 67 Q CA -0.204 55.616 55.803 0.029 0.000 0.873 67 Q CB 1.958 30.656 28.738 -0.067 0.000 1.306 67 Q HN 0.307 nan 8.270 nan 0.000 0.447 68 S N 0.518 116.215 115.700 -0.005 0.000 2.595 68 S HA 0.503 4.973 4.470 0.000 0.000 0.281 68 S C -0.616 173.919 174.600 -0.108 0.000 1.117 68 S CA -0.920 57.239 58.200 -0.067 0.000 0.873 68 S CB 1.648 64.829 63.200 -0.033 0.000 1.108 68 S HN 0.347 nan 8.310 nan 0.000 0.477 69 R N 1.534 121.886 120.500 -0.246 0.000 2.309 69 R HA 0.260 4.600 4.340 0.000 0.000 0.331 69 R C -0.808 175.184 176.300 -0.513 0.000 1.116 69 R CA -0.033 55.803 56.100 -0.439 0.000 0.970 69 R CB -0.346 29.554 30.300 -0.667 0.000 1.024 69 R HN 0.429 nan 8.270 nan 0.000 0.472 70 L N 2.307 123.385 121.223 -0.243 0.000 2.349 70 L HA 0.158 4.498 4.340 0.000 0.000 0.275 70 L C 1.033 177.896 176.870 -0.012 0.000 1.115 70 L CA -0.322 54.460 54.840 -0.097 0.000 0.820 70 L CB 1.304 43.355 42.059 -0.013 0.000 1.135 70 L HN 0.614 nan 8.230 nan 0.000 0.445 71 S N 2.282 118.042 115.700 0.100 0.000 2.584 71 S HA 0.059 4.529 4.470 0.000 0.000 0.270 71 S C 0.953 175.606 174.600 0.088 0.000 1.346 71 S CA -0.593 57.703 58.200 0.159 0.000 1.018 71 S CB 0.903 64.177 63.200 0.123 0.000 0.899 71 S HN 0.692 nan 8.310 nan 0.000 0.542 72 M N 1.211 120.857 119.600 0.077 0.000 2.073 72 M HA -0.136 4.344 4.480 0.000 0.000 0.258 72 M C 2.125 178.443 176.300 0.030 0.000 1.070 72 M CA 2.368 57.694 55.300 0.044 0.000 1.103 72 M CB -1.036 31.583 32.600 0.031 0.000 1.321 72 M HN 0.998 nan 8.290 nan 0.000 0.405 73 E N -0.463 119.755 120.200 0.029 0.000 2.065 73 E HA -0.289 4.061 4.350 0.000 0.000 0.201 73 E C 1.437 178.057 176.600 0.032 0.000 1.016 73 E CA 2.026 58.440 56.400 0.023 0.000 0.818 73 E CB -0.226 29.488 29.700 0.023 0.000 0.749 73 E HN 0.537 nan 8.360 nan 0.000 0.453 74 D N -0.090 120.335 120.400 0.042 0.000 2.269 74 D HA -0.096 4.545 4.640 0.000 0.000 0.208 74 D C 1.851 178.177 176.300 0.044 0.000 0.963 74 D CA 0.224 54.251 54.000 0.045 0.000 0.864 74 D CB -0.044 40.784 40.800 0.048 0.000 0.936 74 D HN 0.175 nan 8.370 nan 0.000 0.505 75 L N 0.454 121.698 121.223 0.035 0.000 2.056 75 L HA -0.072 4.268 4.340 0.000 0.000 0.207 75 L C 2.041 178.926 176.870 0.026 0.000 1.078 75 L CA 1.399 56.250 54.840 0.019 0.000 0.749 75 L CB -0.444 41.620 42.059 0.009 0.000 0.901 75 L HN -0.007 nan 8.230 nan 0.000 0.433 76 L N -0.226 121.027 121.223 0.050 0.000 2.083 76 L HA -0.188 4.152 4.340 0.000 0.000 0.209 76 L C 2.936 179.900 176.870 0.156 0.000 1.083 76 L CA 1.597 56.506 54.840 0.115 0.000 0.752 76 L CB -1.217 40.865 42.059 0.040 0.000 0.899 76 L HN 0.347 nan 8.230 nan 0.000 0.433 77 K N 0.326 120.782 120.400 0.093 0.000 2.148 77 K HA -0.191 4.129 4.320 0.000 0.000 0.204 77 K C 1.937 178.585 176.600 0.080 0.000 1.050 77 K CA 1.613 57.954 56.287 0.091 0.000 0.942 77 K CB -0.536 32.003 32.500 0.064 0.000 0.724 77 K HN 0.278 nan 8.250 nan 0.000 0.446 78 E N 0.266 120.511 120.200 0.074 0.000 2.072 78 E HA -0.051 4.299 4.350 0.000 0.000 0.190 78 E C 1.889 178.543 176.600 0.090 0.000 0.982 78 E CA 1.194 57.660 56.400 0.109 0.000 0.803 78 E CB -0.193 29.580 29.700 0.122 0.000 0.755 78 E HN 0.207 nan 8.360 nan 0.000 0.453 79 V N 0.104 119.970 119.914 -0.081 0.000 2.427 79 V HA -0.149 3.971 4.120 0.000 0.000 0.248 79 V C 2.202 178.008 176.094 -0.480 0.000 1.051 79 V CA 1.828 63.856 62.300 -0.453 0.000 1.048 79 V CB -0.849 30.495 31.823 -0.799 0.000 0.666 79 V HN 0.481 nan 8.190 nan 0.000 0.456 80 G N -0.916 107.713 108.800 -0.286 0.000 2.402 80 G HA2 -0.262 3.699 3.960 0.000 0.000 0.216 80 G HA3 -0.262 3.699 3.960 0.000 0.000 0.216 80 G C 1.541 176.347 174.900 -0.156 0.000 1.162 80 G CA 0.844 45.812 45.100 -0.220 0.000 0.777 80 G HN 0.546 nan 8.290 nan 0.000 0.539 81 E N 0.395 120.544 120.200 -0.085 0.000 2.106 81 E HA 0.001 4.351 4.350 0.000 0.000 0.192 81 E C 2.719 179.185 176.600 -0.223 0.000 0.984 81 E CA 0.844 57.153 56.400 -0.152 0.000 0.806 81 E CB -0.147 29.546 29.700 -0.011 0.000 0.750 81 E HN 0.346 nan 8.360 nan 0.000 0.458 82 A N 0.943 123.770 122.820 0.012 0.000 1.929 82 A HA -0.101 4.219 4.320 0.000 0.000 0.216 82 A C 2.422 180.050 177.584 0.074 0.000 1.176 82 A CA 1.685 53.800 52.037 0.129 0.000 0.628 82 A CB -0.817 18.420 19.000 0.395 0.000 0.816 82 A HN 0.334 nan 8.150 nan 0.000 0.444 83 R N 0.290 120.808 120.500 0.030 0.000 2.120 83 R HA -0.095 4.245 4.340 0.000 0.000 0.234 83 R C 2.454 178.688 176.300 -0.109 0.000 1.123 83 R CA 2.261 58.338 56.100 -0.038 0.000 0.975 83 R CB -1.856 28.311 30.300 -0.220 0.000 0.866 83 R HN 1.007 nan 8.270 nan 0.000 0.446 84 S N -0.764 114.801 115.700 -0.225 0.000 2.474 84 S HA -0.085 4.385 4.470 0.000 0.000 0.235 84 S C 1.405 175.811 174.600 -0.323 0.000 0.997 84 S CA 1.137 59.156 58.200 -0.302 0.000 0.949 84 S CB -0.354 62.590 63.200 -0.427 0.000 0.766 84 S HN 0.671 nan 8.310 nan 0.000 0.517 85 Y N 1.156 121.445 120.300 -0.019 0.000 2.457 85 Y HA 0.481 5.032 4.550 0.000 0.000 0.263 85 Y C 1.960 177.840 175.900 -0.034 0.000 1.164 85 Y CA -0.702 57.380 58.100 -0.031 0.000 1.274 85 Y CB -0.020 38.406 38.460 -0.056 0.000 1.097 85 Y HN 0.405 nan 8.280 nan 0.000 0.523 86 G N -0.331 108.509 108.800 0.066 0.000 2.184 86 G HA2 -0.212 3.748 3.960 0.000 0.000 0.206 86 G HA3 -0.212 3.748 3.960 0.000 0.000 0.206 86 G C -0.089 174.804 174.900 -0.012 0.000 0.995 86 G CA -0.388 44.729 45.100 0.029 0.000 0.651 86 G HN 0.043 nan 8.290 nan 0.000 0.511 87 I N 1.129 121.679 120.570 -0.033 0.000 2.556 87 I HA 0.258 4.428 4.170 0.000 0.000 0.284 87 I C 1.250 177.288 176.117 -0.131 0.000 1.114 87 I CA 0.538 61.744 61.300 -0.156 0.000 1.418 87 I CB 1.084 38.915 38.000 -0.281 0.000 1.394 87 I HN 0.170 nan 8.210 nan 0.000 0.552 88 K N 3.970 124.265 120.400 -0.176 0.000 2.435 88 K HA 0.322 4.643 4.320 0.000 0.000 0.199 88 K C 0.302 176.852 176.600 -0.085 0.000 1.153 88 K CA 0.063 56.324 56.287 -0.043 0.000 0.974 88 K CB 0.976 33.465 32.500 -0.018 0.000 0.997 88 K HN 0.650 nan 8.250 nan 0.000 0.547 89 A N 1.433 124.056 122.820 -0.328 0.000 2.304 89 A HA 0.696 5.017 4.320 0.000 0.000 0.323 89 A C -1.046 176.191 177.584 -0.579 0.000 1.195 89 A CA -0.415 51.462 52.037 -0.266 0.000 0.826 89 A CB 0.192 19.080 19.000 -0.186 0.000 1.184 89 A HN 0.068 nan 8.150 nan 0.000 0.496 90 F N 0.987 120.899 119.950 -0.064 0.000 2.551 90 F HA 0.618 5.145 4.527 0.000 0.000 0.316 90 F C 0.165 175.877 175.800 -0.147 0.000 1.089 90 F CA -0.453 57.495 58.000 -0.086 0.000 0.915 90 F CB 2.419 41.372 39.000 -0.078 0.000 1.186 90 F HN 0.478 nan 8.300 nan 0.000 0.456 91 M N 3.785 123.350 119.600 -0.059 0.000 2.404 91 M HA 0.559 5.039 4.480 0.000 0.000 0.338 91 M C -1.519 174.590 176.300 -0.319 0.000 1.150 91 M CA -0.531 54.633 55.300 -0.227 0.000 1.016 91 M CB 1.472 33.910 32.600 -0.270 0.000 1.672 91 M HN 0.441 nan 8.290 nan 0.000 0.448 92 L N 4.694 125.651 121.223 -0.444 0.000 2.349 92 L HA 0.557 4.897 4.340 0.000 0.000 0.278 92 L C -1.618 174.961 176.870 -0.484 0.000 0.996 92 L CA -0.415 54.219 54.840 -0.344 0.000 0.825 92 L CB 1.291 43.254 42.059 -0.160 0.000 1.243 92 L HN 0.650 nan 8.230 nan 0.000 0.412 93 F N 4.159 124.052 119.950 -0.094 0.000 2.520 93 F HA 0.565 5.093 4.527 0.000 0.000 0.322 93 F C -2.227 173.578 175.800 0.009 0.000 1.103 93 F CA -2.224 55.767 58.000 -0.015 0.000 0.926 93 F CB 2.105 41.089 39.000 -0.027 0.000 1.154 93 F HN 0.235 nan 8.300 nan 0.000 0.453 94 P HA 0.261 nan 4.420 nan 0.000 0.303 94 P C -1.419 175.884 177.300 0.004 0.000 1.350 94 P CA -0.915 62.236 63.100 0.085 0.000 0.880 94 P CB 1.957 33.681 31.700 0.040 0.000 1.018 95 K N 3.397 123.808 120.400 0.019 0.000 2.316 95 K HA 0.317 4.638 4.320 0.000 0.000 0.289 95 K C -0.824 175.747 176.600 -0.049 0.000 1.070 95 K CA -0.310 55.946 56.287 -0.053 0.000 0.928 95 K CB -0.009 32.473 32.500 -0.030 0.000 1.039 95 K HN 0.160 nan 8.250 nan 0.000 0.480 96 V N 3.078 122.916 119.914 -0.127 0.000 2.567 96 V HA 0.263 4.383 4.120 0.000 0.000 0.289 96 V C 0.351 176.410 176.094 -0.059 0.000 1.049 96 V CA -0.096 62.139 62.300 -0.109 0.000 0.969 96 V CB 1.023 32.718 31.823 -0.214 0.000 0.995 96 V HN 0.972 nan 8.190 nan 0.000 0.471 97 D N 1.846 122.229 120.400 -0.030 0.000 2.493 97 D HA 0.335 4.975 4.640 0.000 0.000 0.240 97 D C 1.104 177.391 176.300 -0.023 0.000 1.142 97 D CA 0.398 54.382 54.000 -0.027 0.000 0.872 97 D CB 0.217 41.005 40.800 -0.021 0.000 1.173 97 D HN 0.949 nan 8.370 nan 0.000 0.467 98 D N 0.193 120.578 120.400 -0.024 0.000 2.311 98 D HA 0.102 4.742 4.640 0.000 0.000 0.212 98 D C 2.071 178.368 176.300 -0.006 0.000 0.972 98 D CA 1.914 55.903 54.000 -0.017 0.000 0.887 98 D CB -0.739 40.051 40.800 -0.017 0.000 0.915 98 D HN 0.871 nan 8.370 nan 0.000 0.497 99 E N -0.364 119.833 120.200 -0.006 0.000 2.338 99 E HA 0.227 4.577 4.350 0.000 0.000 0.197 99 E C 1.927 178.530 176.600 0.005 0.000 1.007 99 E CA 0.798 57.198 56.400 -0.001 0.000 0.849 99 E CB -0.590 29.107 29.700 -0.005 0.000 0.774 99 E HN 0.698 nan 8.360 nan 0.000 0.506 100 L N -0.475 120.755 121.223 0.012 0.000 2.640 100 L HA 0.221 4.561 4.340 0.000 0.000 0.230 100 L C 0.583 177.479 176.870 0.044 0.000 1.123 100 L CA -0.072 54.783 54.840 0.024 0.000 0.900 100 L CB 0.546 42.627 42.059 0.037 0.000 1.146 100 L HN 0.000 nan 8.230 nan 0.000 0.484 101 K N 0.679 121.101 120.400 0.037 0.000 2.205 101 K HA 0.439 4.759 4.320 0.000 0.000 0.279 101 K C 0.007 176.633 176.600 0.044 0.000 1.027 101 K CA -0.186 56.134 56.287 0.054 0.000 0.932 101 K CB 1.550 34.071 32.500 0.034 0.000 1.032 101 K HN 0.040 nan 8.250 nan 0.000 0.466 102 S N -0.460 115.271 115.700 0.053 0.000 2.697 102 S HA 0.430 4.900 4.470 0.000 0.000 0.289 102 S C 1.140 175.771 174.600 0.051 0.000 1.149 102 S CA -0.638 57.585 58.200 0.039 0.000 0.850 102 S CB 0.726 63.939 63.200 0.020 0.000 1.151 102 S HN 0.346 nan 8.310 nan 0.000 0.491 103 V N 0.192 120.132 119.914 0.043 0.000 2.358 103 V HA -0.028 4.092 4.120 0.000 0.000 0.246 103 V C 2.289 178.412 176.094 0.048 0.000 1.047 103 V CA 1.959 64.287 62.300 0.047 0.000 1.035 103 V CB -0.911 30.933 31.823 0.035 0.000 0.658 103 V HN 0.760 nan 8.190 nan 0.000 0.452 104 M N -0.853 118.773 119.600 0.044 0.000 2.506 104 M HA 0.391 4.871 4.480 0.000 0.000 0.260 104 M C 1.519 177.852 176.300 0.054 0.000 1.104 104 M CA 0.763 56.097 55.300 0.055 0.000 1.112 104 M CB -0.561 32.077 32.600 0.064 0.000 1.401 104 M HN 1.244 nan 8.290 nan 0.000 0.473 105 A N 1.552 124.391 122.820 0.031 0.000 2.846 105 A HA -0.187 4.133 4.320 0.000 0.000 0.287 105 A C 1.302 178.797 177.584 -0.149 0.000 1.469 105 A CA 1.052 53.098 52.037 0.015 0.000 0.757 105 A CB -2.045 17.001 19.000 0.077 0.000 1.033 105 A HN 0.671 nan 8.150 nan 0.000 0.516 106 E N 0.237 120.300 120.200 -0.228 0.000 2.204 106 E HA -0.255 4.095 4.350 0.000 0.000 0.195 106 E C 1.352 177.457 176.600 -0.826 0.000 0.990 106 E CA 1.489 57.488 56.400 -0.669 0.000 0.821 106 E CB -0.281 29.165 29.700 -0.423 0.000 0.750 106 E HN 0.824 nan 8.360 nan 0.000 0.477 107 E N 2.021 121.983 120.200 -0.396 0.000 2.219 107 E HA -0.195 4.156 4.350 0.000 0.000 0.198 107 E C 2.025 178.301 176.600 -0.541 0.000 0.998 107 E CA 1.769 57.998 56.400 -0.285 0.000 0.818 107 E CB -0.388 29.338 29.700 0.045 0.000 0.741 107 E HN 0.388 nan 8.360 nan 0.000 0.477 108 S N -0.422 114.725 115.700 -0.922 0.000 2.387 108 S HA -0.250 4.220 4.470 0.000 0.000 0.230 108 S C 1.729 176.065 174.600 -0.440 0.000 1.035 108 S CA 1.403 58.921 58.200 -1.138 0.000 1.014 108 S CB -0.885 61.863 63.200 -0.753 0.000 0.836 108 S HN 0.583 nan 8.310 nan 0.000 0.466 109 Y N 0.584 120.730 120.300 -0.258 0.000 2.658 109 Y HA 0.549 5.099 4.550 0.000 0.000 0.276 109 Y C 0.175 176.019 175.900 -0.095 0.000 1.167 109 Y CA -1.593 56.419 58.100 -0.146 0.000 1.230 109 Y CB -0.855 37.538 38.460 -0.112 0.000 1.144 109 Y HN 0.077 nan 8.280 nan 0.000 0.529 110 N N 3.882 122.513 118.700 -0.116 0.000 2.420 110 N HA 0.121 4.861 4.740 0.000 0.000 0.262 110 N C -1.887 173.624 175.510 0.001 0.000 1.144 110 N CA -2.306 50.714 53.050 -0.050 0.000 0.952 110 N CB 1.315 39.751 38.487 -0.085 0.000 1.081 110 N HN 0.092 nan 8.380 nan 0.000 0.480 111 P HA 0.020 nan 4.420 nan 0.000 0.234 111 P C -0.081 177.228 177.300 0.016 0.000 1.167 111 P CA 0.909 64.022 63.100 0.021 0.000 0.763 111 P CB 0.470 32.184 31.700 0.022 0.000 0.835 112 D N -0.570 119.838 120.400 0.013 0.000 2.402 112 D HA 0.126 4.766 4.640 0.000 0.000 0.216 112 D C 1.145 177.457 176.300 0.019 0.000 1.128 112 D CA 0.072 54.079 54.000 0.013 0.000 0.833 112 D CB 0.535 41.340 40.800 0.009 0.000 0.971 112 D HN 0.092 nan 8.370 nan 0.000 0.503 113 G N 0.812 109.629 108.800 0.027 0.000 2.634 113 G HA2 0.131 4.091 3.960 0.000 0.000 0.255 113 G HA3 0.131 4.091 3.960 0.000 0.000 0.255 113 G C 1.116 176.054 174.900 0.063 0.000 1.205 113 G CA -0.535 44.597 45.100 0.053 0.000 0.884 113 G HN 0.071 nan 8.290 nan 0.000 0.549 114 L N 0.590 121.861 121.223 0.080 0.000 1.997 114 L HA -0.146 4.194 4.340 0.000 0.000 0.216 114 L C 2.527 179.440 176.870 0.071 0.000 1.074 114 L CA 1.934 56.816 54.840 0.070 0.000 0.763 114 L CB -0.727 41.376 42.059 0.074 0.000 0.890 114 L HN 0.480 nan 8.230 nan 0.000 0.434 115 L N -0.268 121.015 121.223 0.100 0.000 2.005 115 L HA -0.039 4.301 4.340 0.000 0.000 0.207 115 L C -0.401 176.500 176.870 0.052 0.000 1.072 115 L CA 1.919 56.810 54.840 0.085 0.000 0.744 115 L CB -1.919 40.221 42.059 0.135 0.000 0.895 115 L HN 0.160 nan 8.230 nan 0.000 0.433 116 P HA -0.190 nan 4.420 nan 0.000 0.216 116 P C 1.545 178.858 177.300 0.021 0.000 1.150 116 P CA 1.653 64.771 63.100 0.029 0.000 0.843 116 P CB -0.059 31.657 31.700 0.027 0.000 0.787 117 R N -0.791 119.724 120.500 0.025 0.000 2.092 117 R HA -0.039 4.302 4.340 0.000 0.000 0.231 117 R C 2.293 178.600 176.300 0.012 0.000 1.119 117 R CA 1.431 57.541 56.100 0.016 0.000 0.970 117 R CB -0.901 29.410 30.300 0.019 0.000 0.864 117 R HN 0.133 nan 8.270 nan 0.000 0.440 118 A N 1.027 123.858 122.820 0.018 0.000 1.877 118 A HA -0.162 4.159 4.320 0.000 0.000 0.216 118 A C 2.089 179.674 177.584 0.001 0.000 1.186 118 A CA 1.242 53.285 52.037 0.010 0.000 0.620 118 A CB -0.497 18.510 19.000 0.012 0.000 0.822 118 A HN 0.190 nan 8.150 nan 0.000 0.443 119 I N -0.784 119.788 120.570 0.004 0.000 2.076 119 I HA -0.352 3.818 4.170 0.000 0.000 0.237 119 I C 2.816 178.933 176.117 0.000 0.000 1.059 119 I CA 1.973 63.274 61.300 0.001 0.000 1.317 119 I CB -0.388 37.615 38.000 0.005 0.000 1.037 119 I HN 0.349 nan 8.210 nan 0.000 0.398 120 M N 0.139 119.738 119.600 -0.001 0.000 2.108 120 M HA -0.269 4.211 4.480 0.000 0.000 0.257 120 M C 2.377 178.667 176.300 -0.017 0.000 1.071 120 M CA 2.243 57.539 55.300 -0.007 0.000 1.093 120 M CB -0.527 32.069 32.600 -0.006 0.000 1.345 120 M HN 0.389 nan 8.290 nan 0.000 0.403 121 A N -0.353 122.455 122.820 -0.020 0.000 2.016 121 A HA -0.015 4.306 4.320 0.000 0.000 0.217 121 A C 2.046 179.599 177.584 -0.052 0.000 1.162 121 A CA 0.927 52.941 52.037 -0.038 0.000 0.662 121 A CB -0.550 18.432 19.000 -0.030 0.000 0.812 121 A HN 0.446 nan 8.150 nan 0.000 0.450 122 L N -0.923 120.290 121.223 -0.017 0.000 2.095 122 L HA -0.088 4.252 4.340 0.000 0.000 0.204 122 L C 2.506 179.402 176.870 0.043 0.000 1.080 122 L CA 0.925 55.781 54.840 0.028 0.000 0.759 122 L CB -0.288 41.791 42.059 0.032 0.000 0.914 122 L HN 0.231 nan 8.230 nan 0.000 0.439 123 K N 0.352 120.763 120.400 0.019 0.000 2.057 123 K HA -0.203 4.118 4.320 0.000 0.000 0.207 123 K C 2.247 178.835 176.600 -0.019 0.000 1.049 123 K CA 1.808 58.106 56.287 0.020 0.000 0.931 123 K CB -0.349 32.158 32.500 0.012 0.000 0.714 123 K HN 0.400 nan 8.250 nan 0.000 0.440 124 E N 1.005 121.174 120.200 -0.051 0.000 2.058 124 E HA -0.153 4.197 4.350 0.000 0.000 0.194 124 E C 2.015 178.521 176.600 -0.157 0.000 0.997 124 E CA 1.723 58.074 56.400 -0.083 0.000 0.801 124 E CB -0.679 28.974 29.700 -0.079 0.000 0.746 124 E HN 0.424 nan 8.360 nan 0.000 0.450 125 A N -0.977 121.689 122.820 -0.258 0.000 1.930 125 A HA 0.416 4.736 4.320 0.000 0.000 0.215 125 A C 0.465 177.564 177.584 -0.810 0.000 1.176 125 A CA 0.894 52.580 52.037 -0.585 0.000 0.632 125 A CB 0.128 18.669 19.000 -0.765 0.000 0.819 125 A HN 0.465 nan 8.150 nan 0.000 0.445 126 F N -1.931 117.988 119.950 -0.053 0.000 2.828 126 F HA 0.396 4.923 4.527 0.000 0.000 0.355 126 F C -2.377 173.404 175.800 -0.031 0.000 1.200 126 F CA -1.989 55.984 58.000 -0.045 0.000 1.062 126 F CB 1.624 40.585 39.000 -0.065 0.000 1.351 126 F HN -0.084 nan 8.300 nan 0.000 0.504 127 P HA -0.133 nan 4.420 nan 0.000 0.219 127 P C 1.271 178.620 177.300 0.082 0.000 1.150 127 P CA 1.234 64.376 63.100 0.071 0.000 0.814 127 P CB 0.232 31.954 31.700 0.037 0.000 0.787 128 D N -0.389 120.070 120.400 0.099 0.000 2.378 128 D HA -0.051 4.589 4.640 0.000 0.000 0.227 128 D C 0.492 176.843 176.300 0.084 0.000 1.012 128 D CA 0.178 54.225 54.000 0.079 0.000 0.905 128 D CB -0.316 40.527 40.800 0.072 0.000 0.895 128 D HN 0.030 nan 8.370 nan 0.000 0.532 129 V N 1.223 121.202 119.914 0.107 0.000 2.649 129 V HA 0.182 4.302 4.120 0.000 0.000 0.292 129 V C -0.366 175.796 176.094 0.112 0.000 1.055 129 V CA -0.754 61.613 62.300 0.111 0.000 1.023 129 V CB 1.274 33.133 31.823 0.061 0.000 0.992 129 V HN 0.110 nan 8.190 nan 0.000 0.480 130 L N 7.685 128.994 121.223 0.143 0.000 2.255 130 L HA 0.493 4.833 4.340 0.000 0.000 0.289 130 L C -0.505 176.443 176.870 0.129 0.000 1.046 130 L CA 0.319 55.217 54.840 0.097 0.000 0.816 130 L CB 0.662 42.753 42.059 0.052 0.000 1.197 130 L HN 0.567 nan 8.230 nan 0.000 0.427 131 L N 6.063 127.333 121.223 0.078 0.000 2.296 131 L HA 0.454 4.794 4.340 0.000 0.000 0.286 131 L C -0.983 175.894 176.870 0.013 0.000 1.023 131 L CA -0.887 53.989 54.840 0.060 0.000 0.812 131 L CB 1.522 43.600 42.059 0.032 0.000 1.223 131 L HN 0.380 nan 8.230 nan 0.000 0.421 132 L N 3.306 124.520 121.223 -0.016 0.000 2.307 132 L HA 0.722 5.062 4.340 0.000 0.000 0.284 132 L C 0.174 176.985 176.870 -0.098 0.000 1.023 132 L CA -0.243 54.567 54.840 -0.050 0.000 0.810 132 L CB 1.564 43.582 42.059 -0.068 0.000 1.231 132 L HN 0.660 nan 8.230 nan 0.000 0.423 133 A N 1.851 124.628 122.820 -0.073 0.000 2.365 133 A HA 0.614 4.934 4.320 0.000 0.000 0.318 133 A C -0.794 176.753 177.584 -0.061 0.000 1.091 133 A CA -0.593 51.388 52.037 -0.094 0.000 0.763 133 A CB 0.874 19.854 19.000 -0.034 0.000 1.248 133 A HN 0.683 nan 8.150 nan 0.000 0.442 134 D N 0.523 120.871 120.400 -0.087 0.000 2.345 134 D HA 0.443 5.083 4.640 0.000 0.000 0.247 134 D C -0.739 175.607 176.300 0.076 0.000 1.108 134 D CA 0.443 54.459 54.000 0.027 0.000 0.894 134 D CB 0.982 41.862 40.800 0.133 0.000 1.203 134 D HN 0.192 nan 8.370 nan 0.000 0.430 135 V N 2.615 122.571 119.914 0.070 0.000 2.407 135 V HA 0.846 4.966 4.120 0.000 0.000 0.291 135 V C -0.241 175.883 176.094 0.050 0.000 1.018 135 V CA -0.212 62.126 62.300 0.064 0.000 0.842 135 V CB 0.526 32.376 31.823 0.045 0.000 0.996 135 V HN 0.839 nan 8.190 nan 0.000 0.426 136 A N 4.136 127.003 122.820 0.079 0.000 2.555 136 A HA 0.541 4.861 4.320 0.000 0.000 0.299 136 A C -0.563 177.108 177.584 0.145 0.000 0.962 136 A CA -0.558 51.522 52.037 0.071 0.000 0.646 136 A CB 0.511 19.533 19.000 0.037 0.000 1.327 136 A HN 0.605 nan 8.150 nan 0.000 0.428 137 L N 0.821 122.118 121.223 0.123 0.000 2.585 137 L HA 0.109 4.449 4.340 0.000 0.000 0.226 137 L C 1.804 178.809 176.870 0.224 0.000 1.113 137 L CA 0.787 55.736 54.840 0.182 0.000 0.876 137 L CB -0.215 41.907 42.059 0.105 0.000 1.072 137 L HN 0.952 nan 8.230 nan 0.000 0.468 138 D N 0.592 121.088 120.400 0.160 0.000 2.178 138 D HA -0.135 4.505 4.640 0.000 0.000 0.202 138 D C -0.858 175.475 176.300 0.055 0.000 0.974 138 D CA 0.798 54.861 54.000 0.106 0.000 0.841 138 D CB -1.469 39.375 40.800 0.072 0.000 0.953 138 D HN 0.232 nan 8.370 nan 0.000 0.478 139 P HA -0.064 nan 4.420 nan 0.000 0.226 139 P C 0.513 177.581 177.300 -0.385 0.000 1.153 139 P CA 0.950 63.919 63.100 -0.218 0.000 0.777 139 P CB -0.272 31.218 31.700 -0.350 0.000 0.794 140 Y N -2.218 118.100 120.300 0.029 0.000 2.481 140 Y HA 0.275 4.825 4.550 0.000 0.000 0.247 140 Y C 1.092 176.998 175.900 0.011 0.000 1.151 140 Y CA -0.296 57.810 58.100 0.010 0.000 1.238 140 Y CB 0.170 38.629 38.460 -0.002 0.000 1.179 140 Y HN -0.186 nan 8.280 nan 0.000 0.524 141 S N 0.422 116.203 115.700 0.135 0.000 2.499 141 S HA 0.166 4.636 4.470 0.000 0.000 0.279 141 S C 1.302 175.945 174.600 0.073 0.000 1.219 141 S CA -0.058 58.208 58.200 0.110 0.000 1.062 141 S CB 0.870 64.143 63.200 0.122 0.000 0.978 141 S HN 0.368 nan 8.310 nan 0.000 0.489 142 S N 5.250 120.992 115.700 0.070 0.000 2.474 142 S HA -0.037 4.434 4.470 0.000 0.000 0.235 142 S C 1.446 176.088 174.600 0.069 0.000 0.997 142 S CA 0.402 58.635 58.200 0.055 0.000 0.949 142 S CB -0.252 62.976 63.200 0.047 0.000 0.766 142 S HN 0.729 nan 8.310 nan 0.000 0.517 143 M N 0.664 120.326 119.600 0.104 0.000 2.509 143 M HA 0.309 4.789 4.480 0.000 0.000 0.250 143 M C 1.620 177.994 176.300 0.124 0.000 1.132 143 M CA 0.634 56.029 55.300 0.159 0.000 1.080 143 M CB -1.331 31.419 32.600 0.249 0.000 1.408 143 M HN 0.572 nan 8.290 nan 0.000 0.484 144 G N 1.707 110.545 108.800 0.063 0.000 2.198 144 G HA2 -0.207 3.753 3.960 0.000 0.000 0.257 144 G HA3 -0.207 3.753 3.960 0.000 0.000 0.257 144 G C -0.129 174.694 174.900 -0.127 0.000 1.042 144 G CA 0.133 45.215 45.100 -0.029 0.000 0.791 144 G HN 0.545 nan 8.290 nan 0.000 0.502 145 H N -0.804 118.321 119.070 0.092 0.000 2.621 145 H HA 0.313 4.869 4.556 0.000 0.000 0.360 145 H C 0.457 175.818 175.328 0.054 0.000 1.163 145 H CA -0.481 55.639 56.048 0.119 0.000 1.194 145 H CB 1.786 31.614 29.762 0.111 0.000 1.649 145 H HN 0.094 nan 8.280 nan 0.000 0.532 146 D N 1.199 121.690 120.400 0.153 0.000 2.348 146 D HA 0.070 4.710 4.640 0.000 0.000 0.216 146 D C 1.098 177.355 176.300 -0.072 0.000 0.970 146 D CA 0.639 54.651 54.000 0.021 0.000 0.889 146 D CB 0.452 41.260 40.800 0.013 0.000 0.912 146 D HN 0.595 nan 8.370 nan 0.000 0.524 147 G N -1.029 107.697 108.800 -0.125 0.000 2.733 147 G HA2 0.468 4.429 3.960 0.000 0.000 0.288 147 G HA3 0.468 4.429 3.960 0.000 0.000 0.288 147 G C -0.947 173.923 174.900 -0.050 0.000 1.373 147 G CA -0.650 44.378 45.100 -0.119 0.000 0.895 147 G HN -0.072 nan 8.290 nan 0.000 0.479 148 V N 0.236 120.129 119.914 -0.036 0.000 2.585 148 V HA 0.209 4.329 4.120 0.000 0.000 0.296 148 V C 0.320 176.390 176.094 -0.040 0.000 1.035 148 V CA -0.158 62.136 62.300 -0.011 0.000 1.084 148 V CB 1.141 32.964 31.823 0.001 0.000 0.953 148 V HN 0.427 nan 8.190 nan 0.000 0.483 149 V N 4.201 124.099 119.914 -0.027 0.000 2.394 149 V HA 0.202 4.322 4.120 0.000 0.000 0.282 149 V C 0.144 176.221 176.094 -0.028 0.000 1.031 149 V CA -0.678 61.590 62.300 -0.053 0.000 0.881 149 V CB 1.569 33.355 31.823 -0.061 0.000 0.982 149 V HN 0.974 nan 8.190 nan 0.000 0.451 150 D N 4.256 124.637 120.400 -0.032 0.000 2.434 150 D HA 0.299 4.939 4.640 0.000 0.000 0.252 150 D C 1.325 177.618 176.300 -0.012 0.000 1.185 150 D CA 0.891 54.880 54.000 -0.019 0.000 0.886 150 D CB 1.485 42.273 40.800 -0.019 0.000 1.148 150 D HN 0.754 nan 8.370 nan 0.000 0.483 151 E N 2.692 122.890 120.200 -0.004 0.000 2.130 151 E HA -0.272 4.078 4.350 0.000 0.000 0.196 151 E C 2.023 178.623 176.600 0.000 0.000 0.998 151 E CA 2.395 58.796 56.400 0.001 0.000 0.806 151 E CB -1.344 28.359 29.700 0.005 0.000 0.738 151 E HN 0.730 nan 8.360 nan 0.000 0.459 152 Q N -0.023 119.776 119.800 -0.002 0.000 2.096 152 Q HA 0.035 4.375 4.340 0.000 0.000 0.197 152 Q C 2.512 178.511 176.000 -0.001 0.000 0.964 152 Q CA 2.313 58.116 55.803 -0.001 0.000 0.838 152 Q CB -0.436 28.301 28.738 -0.002 0.000 0.906 152 Q HN 1.005 nan 8.270 nan 0.000 0.444 153 S N -3.035 112.663 115.700 -0.005 0.000 2.497 153 S HA 0.421 4.891 4.470 0.000 0.000 0.218 153 S C 1.929 176.524 174.600 -0.007 0.000 1.023 153 S CA 1.168 59.365 58.200 -0.004 0.000 0.913 153 S CB 0.426 63.623 63.200 -0.005 0.000 0.800 153 S HN 1.797 nan 8.310 nan 0.000 0.505 154 G N 1.610 110.401 108.800 -0.015 0.000 2.168 154 G HA2 -0.284 3.677 3.960 0.000 0.000 0.263 154 G HA3 -0.284 3.677 3.960 0.000 0.000 0.263 154 G C -0.046 174.825 174.900 -0.048 0.000 0.977 154 G CA 0.466 45.549 45.100 -0.028 0.000 0.659 154 G HN 0.586 nan 8.290 nan 0.000 0.533 155 K N 0.275 120.655 120.400 -0.034 0.000 2.270 155 K HA 0.383 4.703 4.320 0.000 0.000 0.276 155 K C 0.667 177.231 176.600 -0.060 0.000 1.023 155 K CA -0.776 55.493 56.287 -0.030 0.000 0.955 155 K CB 0.801 33.294 32.500 -0.011 0.000 0.975 155 K HN 0.061 nan 8.250 nan 0.000 0.471 156 I N 3.699 124.227 120.570 -0.070 0.000 2.389 156 I HA -0.009 4.162 4.170 0.000 0.000 0.295 156 I C 0.334 176.400 176.117 -0.086 0.000 1.117 156 I CA -0.138 61.089 61.300 -0.121 0.000 1.317 156 I CB 0.031 37.897 38.000 -0.223 0.000 1.431 156 I HN 0.248 nan 8.210 nan 0.000 0.521 157 V N 7.871 127.743 119.914 -0.069 0.000 2.427 157 V HA 0.087 4.207 4.120 0.000 0.000 0.268 157 V C 1.394 177.459 176.094 -0.048 0.000 1.046 157 V CA 0.053 62.326 62.300 -0.044 0.000 0.970 157 V CB 0.683 32.486 31.823 -0.033 0.000 1.001 157 V HN 0.827 nan 8.190 nan 0.000 0.476 158 N N 4.726 123.404 118.700 -0.036 0.000 2.039 158 N HA -0.130 4.610 4.740 0.000 0.000 0.193 158 N C 1.209 176.707 175.510 -0.019 0.000 1.044 158 N CA 2.357 55.387 53.050 -0.033 0.000 0.847 158 N CB 0.079 38.558 38.487 -0.014 0.000 1.030 158 N HN 0.839 nan 8.380 nan 0.000 0.422 159 D N -0.145 120.250 120.400 -0.009 0.000 2.103 159 D HA -0.106 4.534 4.640 0.000 0.000 0.199 159 D C 1.893 178.202 176.300 0.016 0.000 0.978 159 D CA 0.448 54.451 54.000 0.004 0.000 0.829 159 D CB -0.609 40.191 40.800 0.001 0.000 0.981 159 D HN 0.200 nan 8.370 nan 0.000 0.464 160 L N 1.036 122.257 121.223 -0.003 0.000 2.081 160 L HA -0.161 4.179 4.340 0.000 0.000 0.212 160 L C 2.000 178.892 176.870 0.037 0.000 1.080 160 L CA 1.822 56.660 54.840 -0.003 0.000 0.754 160 L CB -1.105 40.936 42.059 -0.030 0.000 0.893 160 L HN -0.024 nan 8.230 nan 0.000 0.433 161 T N -1.167 113.393 114.554 0.010 0.000 2.746 161 T HA -0.158 4.193 4.350 0.000 0.000 0.267 161 T C 1.985 176.700 174.700 0.025 0.000 1.039 161 T CA 1.604 63.708 62.100 0.007 0.000 1.142 161 T CB -0.412 68.428 68.868 -0.046 0.000 0.866 161 T HN 0.236 nan 8.240 nan 0.000 0.444 162 V N 1.296 121.225 119.914 0.024 0.000 2.407 162 V HA -0.207 3.913 4.120 0.000 0.000 0.248 162 V C 2.370 178.484 176.094 0.034 0.000 1.055 162 V CA 1.587 63.899 62.300 0.021 0.000 1.049 162 V CB -0.772 31.061 31.823 0.016 0.000 0.662 162 V HN 0.635 nan 8.190 nan 0.000 0.455 163 H N 0.335 119.385 119.070 -0.034 0.000 2.319 163 H HA -0.196 4.360 4.556 0.000 0.000 0.297 163 H C 2.415 177.704 175.328 -0.066 0.000 1.097 163 H CA 2.185 58.203 56.048 -0.050 0.000 1.285 163 H CB 0.153 29.886 29.762 -0.048 0.000 1.368 163 H HN 0.394 nan 8.280 nan 0.000 0.495 164 Q N 0.692 120.540 119.800 0.080 0.000 2.020 164 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 164 Q C 2.976 178.971 176.000 -0.008 0.000 0.982 164 Q CA 0.979 56.811 55.803 0.048 0.000 0.838 164 Q CB -0.690 28.127 28.738 0.132 0.000 0.899 164 Q HN 0.509 nan 8.270 nan 0.000 0.423 165 L N 0.037 121.260 121.223 -0.001 0.000 2.043 165 L HA -0.281 4.059 4.340 0.000 0.000 0.212 165 L C 2.750 179.595 176.870 -0.041 0.000 1.075 165 L CA 1.226 56.060 54.840 -0.010 0.000 0.752 165 L CB -0.757 41.300 42.059 -0.004 0.000 0.891 165 L HN 0.264 nan 8.230 nan 0.000 0.432 166 C N 0.002 119.253 119.300 -0.082 0.000 2.413 166 C HA -0.165 4.295 4.460 0.000 0.000 0.276 166 C C 2.799 177.703 174.990 -0.142 0.000 1.248 166 C CA 0.750 59.700 59.018 -0.113 0.000 1.742 166 C CB -0.802 26.845 27.740 -0.155 0.000 2.017 166 C HN 0.452 nan 8.230 nan 0.000 0.481 167 K N 0.429 120.704 120.400 -0.208 0.000 2.097 167 K HA -0.212 4.108 4.320 0.000 0.000 0.205 167 K C 2.131 178.688 176.600 -0.071 0.000 1.050 167 K CA 1.220 57.366 56.287 -0.234 0.000 0.938 167 K CB -0.436 31.747 32.500 -0.528 0.000 0.718 167 K HN 0.636 nan 8.250 nan 0.000 0.442 168 Q N 0.925 120.718 119.800 -0.012 0.000 2.046 168 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 168 Q C 2.092 178.089 176.000 -0.005 0.000 0.975 168 Q CA 1.373 57.183 55.803 0.013 0.000 0.836 168 Q CB -0.081 28.653 28.738 -0.007 0.000 0.896 168 Q HN 0.294 nan 8.270 nan 0.000 0.428 169 A N 0.816 123.627 122.820 -0.015 0.000 1.933 169 A HA -0.140 4.180 4.320 0.000 0.000 0.218 169 A C 1.999 179.574 177.584 -0.016 0.000 1.175 169 A CA 1.123 53.154 52.037 -0.010 0.000 0.628 169 A CB -0.607 18.387 19.000 -0.011 0.000 0.814 169 A HN 0.486 nan 8.150 nan 0.000 0.444 170 I N -0.567 119.984 120.570 -0.032 0.000 2.179 170 I HA -0.239 3.931 4.170 0.000 0.000 0.242 170 I C 2.639 178.745 176.117 -0.018 0.000 1.088 170 I CA 1.778 63.058 61.300 -0.033 0.000 1.357 170 I CB -0.524 37.441 38.000 -0.058 0.000 1.051 170 I HN 0.264 nan 8.210 nan 0.000 0.409 171 T N 1.232 115.780 114.554 -0.009 0.000 2.652 171 T HA -0.169 4.181 4.350 0.000 0.000 0.267 171 T C 1.898 176.602 174.700 0.006 0.000 1.039 171 T CA 1.439 63.543 62.100 0.007 0.000 1.153 171 T CB -0.348 68.537 68.868 0.028 0.000 0.863 171 T HN 0.226 nan 8.240 nan 0.000 0.428 172 L N 0.582 121.809 121.223 0.006 0.000 2.093 172 L HA -0.010 4.331 4.340 0.000 0.000 0.208 172 L C 2.972 179.844 176.870 0.004 0.000 1.085 172 L CA 0.994 55.840 54.840 0.009 0.000 0.755 172 L CB -0.600 41.466 42.059 0.012 0.000 0.904 172 L HN 0.227 nan 8.230 nan 0.000 0.435 173 A N 0.275 123.095 122.820 0.000 0.000 1.902 173 A HA -0.207 4.114 4.320 0.000 0.000 0.217 173 A C 2.387 179.970 177.584 -0.002 0.000 1.181 173 A CA 1.517 53.553 52.037 -0.002 0.000 0.623 173 A CB -0.441 18.556 19.000 -0.006 0.000 0.818 173 A HN 0.293 nan 8.150 nan 0.000 0.443 174 R N -0.479 120.020 120.500 -0.003 0.000 2.096 174 R HA -0.049 4.291 4.340 0.000 0.000 0.235 174 R C 2.320 178.621 176.300 0.000 0.000 1.127 174 R CA 1.136 57.235 56.100 -0.002 0.000 0.968 174 R CB -0.443 29.855 30.300 -0.003 0.000 0.861 174 R HN 0.505 nan 8.270 nan 0.000 0.440 175 A N -0.333 122.489 122.820 0.003 0.000 2.070 175 A HA 0.023 4.343 4.320 0.000 0.000 0.220 175 A C 1.585 179.171 177.584 0.004 0.000 1.159 175 A CA 1.524 53.563 52.037 0.004 0.000 0.656 175 A CB -0.244 18.761 19.000 0.008 0.000 0.800 175 A HN 0.509 nan 8.150 nan 0.000 0.453 176 G N -3.044 105.758 108.800 0.004 0.000 2.227 176 G HA2 0.236 4.197 3.960 0.000 0.000 0.168 176 G HA3 0.236 4.197 3.960 0.000 0.000 0.168 176 G C 0.317 175.222 174.900 0.008 0.000 1.006 176 G CA 0.034 45.137 45.100 0.006 0.000 0.684 176 G HN 1.484 nan 8.290 nan 0.000 0.489 177 A N 0.797 123.620 122.820 0.005 0.000 2.548 177 A HA 0.463 4.783 4.320 0.000 0.000 0.247 177 A C 1.281 178.869 177.584 0.006 0.000 1.067 177 A CA 1.006 53.046 52.037 0.004 0.000 0.757 177 A CB 0.209 19.209 19.000 0.000 0.000 0.996 177 A HN 0.271 nan 8.150 nan 0.000 0.504 178 D N 1.465 121.870 120.400 0.009 0.000 2.183 178 D HA -0.009 4.632 4.640 0.000 0.000 0.203 178 D C 0.396 176.698 176.300 0.003 0.000 0.969 178 D CA 1.409 55.414 54.000 0.008 0.000 0.842 178 D CB 0.133 40.941 40.800 0.013 0.000 0.957 178 D HN 0.636 nan 8.370 nan 0.000 0.484 179 M N 0.914 120.514 119.600 0.000 0.000 2.324 179 M HA 0.203 4.683 4.480 0.000 0.000 0.288 179 M C -1.501 174.802 176.300 0.004 0.000 1.097 179 M CA -0.687 54.613 55.300 -0.001 0.000 0.928 179 M CB 2.902 35.496 32.600 -0.009 0.000 1.648 179 M HN -0.250 nan 8.290 nan 0.000 0.460 180 V N 0.959 120.881 119.914 0.014 0.000 2.547 180 V HA 0.694 4.814 4.120 0.000 0.000 0.299 180 V C -0.837 175.291 176.094 0.058 0.000 1.040 180 V CA -0.584 61.732 62.300 0.027 0.000 0.913 180 V CB 1.326 33.163 31.823 0.023 0.000 0.992 180 V HN 0.981 nan 8.190 nan 0.000 0.449 181 C N 5.409 124.766 119.300 0.095 0.000 2.816 181 C HA 0.479 4.940 4.460 0.000 0.000 0.255 181 C C -2.600 172.527 174.990 0.228 0.000 1.141 181 C CA -1.153 57.992 59.018 0.212 0.000 1.554 181 C CB -0.067 27.851 27.740 0.296 0.000 1.778 181 C HN 0.768 nan 8.230 nan 0.000 0.429 182 P HA 0.072 nan 4.420 nan 0.000 0.264 182 P C 0.779 178.135 177.300 0.093 0.000 1.236 182 P CA 0.757 63.920 63.100 0.106 0.000 0.811 182 P CB 0.383 32.135 31.700 0.088 0.000 0.840 183 S N 1.065 116.661 115.700 -0.173 0.000 2.597 183 S HA -0.019 4.452 4.470 0.000 0.000 0.224 183 S C 1.049 175.513 174.600 -0.226 0.000 0.955 183 S CA -0.196 57.668 58.200 -0.560 0.000 0.933 183 S CB -0.479 62.151 63.200 -0.951 0.000 0.788 183 S HN 0.402 nan 8.310 nan 0.000 0.488 184 D N 0.976 121.334 120.400 -0.070 0.000 2.289 184 D HA -0.050 4.590 4.640 0.000 0.000 0.207 184 D C 0.893 177.221 176.300 0.046 0.000 0.966 184 D CA 0.183 54.168 54.000 -0.024 0.000 0.868 184 D CB -0.400 40.378 40.800 -0.036 0.000 0.943 184 D HN 0.231 nan 8.370 nan 0.000 0.514 185 M N -0.190 119.448 119.600 0.063 0.000 2.682 185 M HA -0.163 4.318 4.480 0.000 0.000 0.196 185 M C -0.351 175.999 176.300 0.084 0.000 0.542 185 M CA 0.663 56.024 55.300 0.101 0.000 0.593 185 M CB -1.610 31.086 32.600 0.161 0.000 2.183 185 M HN 0.205 nan 8.290 nan 0.000 0.663 186 M N 0.038 119.647 119.600 0.016 0.000 2.226 186 M HA 0.192 4.672 4.480 0.000 0.000 0.324 186 M C 0.637 176.949 176.300 0.020 0.000 1.112 186 M CA 0.206 55.504 55.300 -0.004 0.000 1.176 186 M CB 0.210 32.790 32.600 -0.034 0.000 1.430 186 M HN 0.027 nan 8.290 nan 0.000 0.462 187 D N 1.029 121.440 120.400 0.019 0.000 2.351 187 D HA 0.389 5.029 4.640 0.000 0.000 0.251 187 D C 1.201 177.510 176.300 0.015 0.000 1.137 187 D CA 0.815 54.827 54.000 0.021 0.000 0.879 187 D CB 0.852 41.665 40.800 0.021 0.000 1.181 187 D HN 0.875 nan 8.370 nan 0.000 0.448 188 G N 2.751 111.561 108.800 0.017 0.000 2.179 188 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 188 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 188 G C 1.273 176.181 174.900 0.013 0.000 0.977 188 G CA 0.528 45.636 45.100 0.014 0.000 0.641 188 G HN 0.549 nan 8.290 nan 0.000 0.533 189 R N 0.709 121.218 120.500 0.015 0.000 2.236 189 R HA 0.222 4.562 4.340 0.000 0.000 0.208 189 R C 1.980 178.288 176.300 0.014 0.000 1.036 189 R CA 1.645 57.752 56.100 0.012 0.000 1.001 189 R CB -0.827 29.479 30.300 0.011 0.000 0.896 189 R HN 0.518 nan 8.270 nan 0.000 0.464 190 V N 1.243 121.169 119.914 0.020 0.000 2.307 190 V HA -0.182 3.938 4.120 0.000 0.000 0.245 190 V C 2.578 178.679 176.094 0.011 0.000 1.045 190 V CA 2.072 64.384 62.300 0.020 0.000 1.024 190 V CB -0.659 31.178 31.823 0.024 0.000 0.651 190 V HN 0.437 nan 8.190 nan 0.000 0.449 191 S N -0.448 115.257 115.700 0.009 0.000 2.359 191 S HA -0.225 4.245 4.470 0.000 0.000 0.224 191 S C 2.124 176.724 174.600 0.000 0.000 1.035 191 S CA 1.802 60.005 58.200 0.005 0.000 1.018 191 S CB -0.348 62.856 63.200 0.006 0.000 0.876 191 S HN 0.625 nan 8.310 nan 0.000 0.448 192 A N 1.171 123.991 122.820 -0.001 0.000 1.855 192 A HA 0.025 4.345 4.320 0.000 0.000 0.215 192 A C 2.089 179.663 177.584 -0.017 0.000 1.191 192 A CA 1.451 53.484 52.037 -0.008 0.000 0.613 192 A CB -0.805 18.192 19.000 -0.005 0.000 0.829 192 A HN 0.590 nan 8.150 nan 0.000 0.442 193 I N -0.856 119.705 120.570 -0.014 0.000 2.208 193 I HA -0.282 3.889 4.170 0.000 0.000 0.245 193 I C 2.667 178.775 176.117 -0.015 0.000 1.097 193 I CA 1.781 63.070 61.300 -0.018 0.000 1.363 193 I CB -0.255 37.741 38.000 -0.006 0.000 1.051 193 I HN 0.299 nan 8.210 nan 0.000 0.413 194 R N 1.248 121.743 120.500 -0.007 0.000 2.083 194 R HA -0.221 4.119 4.340 0.000 0.000 0.237 194 R C 2.147 178.441 176.300 -0.011 0.000 1.137 194 R CA 1.913 58.009 56.100 -0.006 0.000 0.951 194 R CB -0.427 29.872 30.300 -0.002 0.000 0.851 194 R HN 0.389 nan 8.270 nan 0.000 0.434 195 E N -0.643 119.550 120.200 -0.012 0.000 2.072 195 E HA -0.137 4.213 4.350 0.000 0.000 0.191 195 E C 1.765 178.352 176.600 -0.022 0.000 0.985 195 E CA 1.495 57.887 56.400 -0.014 0.000 0.801 195 E CB -0.001 29.692 29.700 -0.012 0.000 0.750 195 E HN 0.342 nan 8.360 nan 0.000 0.452 196 S N 0.887 116.569 115.700 -0.031 0.000 2.359 196 S HA -0.191 4.279 4.470 0.000 0.000 0.222 196 S C 1.977 176.554 174.600 -0.038 0.000 1.038 196 S CA 1.132 59.305 58.200 -0.044 0.000 1.051 196 S CB -0.394 62.768 63.200 -0.063 0.000 0.944 196 S HN 0.277 nan 8.310 nan 0.000 0.433 197 L N 1.415 122.620 121.223 -0.030 0.000 2.013 197 L HA -0.219 4.122 4.340 0.000 0.000 0.212 197 L C 2.260 179.118 176.870 -0.019 0.000 1.073 197 L CA 1.417 56.243 54.840 -0.024 0.000 0.753 197 L CB -0.853 41.197 42.059 -0.016 0.000 0.890 197 L HN 0.267 nan 8.230 nan 0.000 0.432 198 D N -0.193 120.197 120.400 -0.017 0.000 2.097 198 D HA -0.206 4.435 4.640 0.000 0.000 0.195 198 D C 2.303 178.594 176.300 -0.015 0.000 0.989 198 D CA 1.431 55.423 54.000 -0.013 0.000 0.827 198 D CB -0.196 40.598 40.800 -0.011 0.000 0.966 198 D HN 0.304 nan 8.370 nan 0.000 0.456 199 M N 0.383 119.972 119.600 -0.019 0.000 2.279 199 M HA -0.113 4.368 4.480 0.000 0.000 0.264 199 M C 1.317 177.604 176.300 -0.021 0.000 1.062 199 M CA 1.000 56.288 55.300 -0.019 0.000 1.099 199 M CB -0.009 32.577 32.600 -0.023 0.000 1.394 199 M HN -0.137 nan 8.290 nan 0.000 0.426 200 E N 0.018 120.203 120.200 -0.024 0.000 2.502 200 E HA 0.069 4.419 4.350 0.000 0.000 0.194 200 E C 1.261 177.851 176.600 -0.017 0.000 1.062 200 E CA 0.546 56.932 56.400 -0.023 0.000 0.867 200 E CB -0.138 29.545 29.700 -0.028 0.000 0.888 200 E HN 0.634 nan 8.360 nan 0.000 0.510 201 G N 0.941 109.733 108.800 -0.014 0.000 2.160 201 G HA2 -0.310 3.651 3.960 0.000 0.000 0.251 201 G HA3 -0.310 3.651 3.960 0.000 0.000 0.251 201 G C 0.566 175.461 174.900 -0.010 0.000 1.008 201 G CA 0.353 45.447 45.100 -0.011 0.000 0.724 201 G HN 0.351 nan 8.290 nan 0.000 0.514 202 C N 2.117 121.410 119.300 -0.011 0.000 2.534 202 C HA 0.452 4.913 4.460 0.000 0.000 0.435 202 C C 2.288 177.274 174.990 -0.007 0.000 1.329 202 C CA 0.310 59.323 59.018 -0.009 0.000 1.675 202 C CB -1.657 26.076 27.740 -0.011 0.000 2.384 202 C HN 0.725 nan 8.230 nan 0.000 0.605 203 T N -3.327 111.223 114.554 -0.006 0.000 3.035 203 T HA -0.132 4.219 4.350 0.000 0.000 0.268 203 T C 1.185 175.883 174.700 -0.003 0.000 1.109 203 T CA 1.485 63.582 62.100 -0.005 0.000 1.119 203 T CB -0.119 68.746 68.868 -0.004 0.000 0.900 203 T HN 0.399 nan 8.240 nan 0.000 0.503 204 D N 1.483 121.881 120.400 -0.003 0.000 2.323 204 D HA 0.083 4.723 4.640 0.000 0.000 0.209 204 D C 0.217 176.517 176.300 -0.001 0.000 0.973 204 D CA 0.407 54.406 54.000 -0.001 0.000 0.874 204 D CB -0.153 40.647 40.800 -0.000 0.000 0.930 204 D HN 0.384 nan 8.370 nan 0.000 0.521 205 T N 0.240 114.793 114.554 -0.002 0.000 2.869 205 T HA 0.338 4.688 4.350 0.000 0.000 0.295 205 T C 0.281 174.981 174.700 -0.000 0.000 0.987 205 T CA -0.342 61.758 62.100 -0.001 0.000 1.109 205 T CB 1.523 70.390 68.868 -0.001 0.000 0.932 205 T HN -0.181 nan 8.240 nan 0.000 0.518 206 S N 1.980 117.681 115.700 0.000 0.000 2.687 206 S HA 0.602 5.072 4.470 0.000 0.000 0.283 206 S C -0.058 174.545 174.600 0.004 0.000 1.170 206 S CA -0.773 57.427 58.200 -0.001 0.000 1.008 206 S CB 0.622 63.819 63.200 -0.005 0.000 1.026 206 S HN 0.531 nan 8.310 nan 0.000 0.541 207 I N 2.432 123.005 120.570 0.005 0.000 2.439 207 I HA 0.260 4.431 4.170 0.000 0.000 0.283 207 I C -1.201 174.921 176.117 0.009 0.000 1.023 207 I CA -0.683 60.626 61.300 0.015 0.000 1.100 207 I CB 1.576 39.587 38.000 0.018 0.000 1.238 207 I HN 0.326 nan 8.210 nan 0.000 0.445 208 L N 7.787 129.017 121.223 0.012 0.000 2.259 208 L HA 0.644 4.985 4.340 0.000 0.000 0.288 208 L C 0.224 177.100 176.870 0.010 0.000 1.051 208 L CA -0.204 54.623 54.840 -0.021 0.000 0.824 208 L CB 0.656 42.684 42.059 -0.052 0.000 1.206 208 L HN 0.625 nan 8.230 nan 0.000 0.429 209 A N 4.761 127.583 122.820 0.003 0.000 2.362 209 A HA 0.315 4.635 4.320 0.000 0.000 0.276 209 A C -0.792 176.810 177.584 0.029 0.000 1.153 209 A CA -0.230 51.842 52.037 0.057 0.000 0.813 209 A CB -0.295 18.729 19.000 0.040 0.000 1.081 209 A HN 0.638 nan 8.150 nan 0.000 0.507 210 Y N 3.291 123.607 120.300 0.025 0.000 2.530 210 Y HA 0.090 4.640 4.550 0.000 0.000 0.340 210 Y C 1.667 177.572 175.900 0.008 0.000 1.247 210 Y CA 0.471 58.587 58.100 0.026 0.000 1.727 210 Y CB 0.112 38.587 38.460 0.024 0.000 1.613 210 Y HN 0.781 nan 8.280 nan 0.000 0.464 211 S N 0.444 116.186 115.700 0.069 0.000 2.335 211 S HA -0.114 4.356 4.470 0.000 0.000 0.217 211 S C 0.560 175.165 174.600 0.008 0.000 1.032 211 S CA 0.832 59.056 58.200 0.040 0.000 0.985 211 S CB -0.015 63.197 63.200 0.020 0.000 0.896 211 S HN 0.570 nan 8.310 nan 0.000 0.445 212 C N 2.935 122.233 119.300 -0.004 0.000 2.288 212 C HA 0.563 5.023 4.460 0.000 0.000 0.328 212 C C 0.031 174.960 174.990 -0.102 0.000 1.071 212 C CA -1.357 57.599 59.018 -0.103 0.000 1.594 212 C CB -1.093 26.657 27.740 0.016 0.000 1.700 212 C HN 0.352 nan 8.230 nan 0.000 0.436 213 K N 1.960 122.287 120.400 -0.121 0.000 2.307 213 K HA 0.549 4.869 4.320 0.000 0.000 0.263 213 K C -1.241 175.265 176.600 -0.156 0.000 0.973 213 K CA -0.262 56.018 56.287 -0.011 0.000 0.846 213 K CB 0.790 33.352 32.500 0.104 0.000 1.100 213 K HN 0.525 nan 8.250 nan 0.000 0.438 214 Y N 1.240 121.522 120.300 -0.030 0.000 2.403 214 Y HA 0.387 4.937 4.550 0.000 0.000 0.323 214 Y C 0.475 176.417 175.900 0.070 0.000 1.226 214 Y CA -0.775 57.299 58.100 -0.043 0.000 1.235 214 Y CB 1.820 40.124 38.460 -0.259 0.000 1.248 214 Y HN 0.675 nan 8.280 nan 0.000 0.489 215 A N 2.199 125.147 122.820 0.212 0.000 2.915 215 A HA 0.357 4.677 4.320 0.000 0.000 0.292 215 A C 0.184 177.848 177.584 0.134 0.000 1.632 215 A CA -0.001 52.126 52.037 0.150 0.000 1.337 215 A CB -0.832 18.204 19.000 0.059 0.000 1.111 215 A HN 0.499 nan 8.150 nan 0.000 0.569 216 S N 0.895 116.637 115.700 0.070 0.000 2.651 216 S HA 0.489 4.959 4.470 0.000 0.000 0.291 216 S C 1.096 175.563 174.600 -0.221 0.000 1.141 216 S CA 0.088 58.203 58.200 -0.141 0.000 1.027 216 S CB 1.126 64.092 63.200 -0.390 0.000 1.043 216 S HN 1.095 nan 8.310 nan 0.000 0.530 217 S N 2.181 117.741 115.700 -0.233 0.000 2.582 217 S HA 0.298 4.769 4.470 0.000 0.000 0.234 217 S C 0.240 174.608 174.600 -0.387 0.000 0.961 217 S CA -0.302 57.741 58.200 -0.260 0.000 0.953 217 S CB -0.561 62.479 63.200 -0.267 0.000 0.800 217 S HN 0.611 nan 8.310 nan 0.000 0.471 218 F N 0.546 120.346 119.950 -0.251 0.000 2.727 218 F HA 0.389 4.916 4.527 0.000 0.000 0.302 218 F C 0.661 176.389 175.800 -0.120 0.000 1.097 218 F CA -0.598 57.305 58.000 -0.162 0.000 1.330 218 F CB -0.168 38.753 39.000 -0.131 0.000 1.084 218 F HN 0.252 nan 8.300 nan 0.000 0.578 219 Y N -0.618 119.771 120.300 0.148 0.000 2.490 219 Y HA 0.224 4.774 4.550 0.000 0.000 0.281 219 Y C 2.251 178.208 175.900 0.095 0.000 1.174 219 Y CA -0.258 57.882 58.100 0.066 0.000 1.295 219 Y CB -1.233 37.208 38.460 -0.032 0.000 1.062 219 Y HN 0.053 nan 8.280 nan 0.000 0.522 220 G N 1.804 110.735 108.800 0.218 0.000 2.514 220 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 220 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 220 G C -0.484 174.521 174.900 0.175 0.000 1.198 220 G CA 0.897 46.129 45.100 0.221 0.000 0.780 220 G HN 0.278 nan 8.290 nan 0.000 0.565 221 P HA -0.068 nan 4.420 nan 0.000 0.218 221 P C 1.546 178.821 177.300 -0.042 0.000 1.149 221 P CA 0.555 63.681 63.100 0.044 0.000 0.817 221 P CB -0.118 31.613 31.700 0.051 0.000 0.785 222 F N 1.239 121.112 119.950 -0.127 0.000 2.102 222 F HA -0.166 4.361 4.527 0.000 0.000 0.298 222 F C 2.119 177.749 175.800 -0.284 0.000 1.105 222 F CA 1.539 59.420 58.000 -0.198 0.000 1.239 222 F CB -0.411 38.528 39.000 -0.102 0.000 0.991 222 F HN -0.284 nan 8.300 nan 0.000 0.474 223 R N 0.251 120.721 120.500 -0.051 0.000 2.152 223 R HA -0.152 4.188 4.340 0.000 0.000 0.232 223 R C 1.762 177.747 176.300 -0.525 0.000 1.117 223 R CA 1.391 57.232 56.100 -0.432 0.000 0.981 223 R CB -0.561 29.259 30.300 -0.800 0.000 0.870 223 R HN 0.351 nan 8.270 nan 0.000 0.451 224 D N 0.768 121.009 120.400 -0.264 0.000 2.084 224 D HA -0.115 4.525 4.640 0.000 0.000 0.194 224 D C 1.907 178.015 176.300 -0.320 0.000 0.990 224 D CA 1.565 55.478 54.000 -0.145 0.000 0.826 224 D CB -0.395 40.372 40.800 -0.054 0.000 0.971 224 D HN 0.189 nan 8.370 nan 0.000 0.453 225 A N 0.457 122.960 122.820 -0.528 0.000 1.903 225 A HA -0.186 4.134 4.320 0.000 0.000 0.219 225 A C 1.976 179.159 177.584 -0.667 0.000 1.191 225 A CA 1.369 52.921 52.037 -0.808 0.000 0.638 225 A CB -0.551 17.501 19.000 -1.581 0.000 0.823 225 A HN 0.198 nan 8.150 nan 0.000 0.451 226 L N -1.347 119.487 121.223 -0.648 0.000 2.567 226 L HA 0.151 4.491 4.340 0.000 0.000 0.225 226 L C 0.420 177.123 176.870 -0.278 0.000 1.119 226 L CA 1.002 55.579 54.840 -0.437 0.000 0.871 226 L CB -0.667 41.090 42.059 -0.505 0.000 1.036 226 L HN 0.561 nan 8.230 nan 0.000 0.459 227 D N -0.610 119.640 120.400 -0.251 0.000 2.699 227 D HA -0.201 4.440 4.640 0.000 0.000 0.239 227 D C 0.822 177.050 176.300 -0.120 0.000 1.136 227 D CA 0.852 54.773 54.000 -0.132 0.000 0.668 227 D CB -0.778 39.971 40.800 -0.084 0.000 1.060 227 D HN 0.382 nan 8.370 nan 0.000 0.429 228 S N -1.063 114.517 115.700 -0.199 0.000 2.663 228 S HA 0.098 4.568 4.470 0.000 0.000 0.243 228 S C 0.582 175.106 174.600 -0.128 0.000 1.009 228 S CA -0.690 57.422 58.200 -0.146 0.000 0.988 228 S CB 0.115 63.232 63.200 -0.138 0.000 0.896 228 S HN 0.358 nan 8.310 nan 0.000 0.502 229 H N 1.810 120.854 119.070 -0.043 0.000 2.948 229 H HA 0.148 4.705 4.556 0.000 0.000 0.351 229 H C 0.342 175.633 175.328 -0.062 0.000 1.079 229 H CA 0.430 56.455 56.048 -0.038 0.000 1.407 229 H CB 0.319 30.063 29.762 -0.029 0.000 1.373 229 H HN 0.338 nan 8.280 nan 0.000 0.605 230 M N 2.451 122.072 119.600 0.035 0.000 2.248 230 M HA -0.007 4.473 4.480 0.000 0.000 0.345 230 M C 0.558 176.876 176.300 0.030 0.000 1.243 230 M CA 0.117 55.372 55.300 -0.075 0.000 1.090 230 M CB 0.119 32.632 32.600 -0.144 0.000 1.683 230 M HN 0.333 nan 8.290 nan 0.000 0.450 231 V N 1.072 121.019 119.914 0.056 0.000 3.133 231 V HA 0.729 4.849 4.120 0.000 0.000 0.305 231 V C 1.135 177.278 176.094 0.081 0.000 1.084 231 V CA -0.362 61.981 62.300 0.071 0.000 1.089 231 V CB 0.402 32.273 31.823 0.079 0.000 1.073 231 V HN 1.182 nan 8.190 nan 0.000 0.477 232 G N 1.072 109.906 108.800 0.055 0.000 2.321 232 G HA2 0.070 4.030 3.960 0.000 0.000 0.287 232 G HA3 0.070 4.030 3.960 0.000 0.000 0.287 232 G C 1.315 176.246 174.900 0.051 0.000 1.018 232 G CA 0.834 45.964 45.100 0.049 0.000 0.855 232 G HN 2.851 nan 8.290 nan 0.000 0.507 233 G N -1.885 106.941 108.800 0.045 0.000 2.153 233 G HA2 0.028 3.988 3.960 0.000 0.000 0.252 233 G HA3 0.028 3.988 3.960 0.000 0.000 0.252 233 G C 0.863 175.800 174.900 0.062 0.000 0.994 233 G CA 1.510 46.634 45.100 0.040 0.000 0.698 233 G HN 2.442 nan 8.290 nan 0.000 0.521 234 T N -1.543 113.072 114.554 0.101 0.000 2.816 234 T HA 0.608 4.958 4.350 0.000 0.000 0.282 234 T C 0.051 174.834 174.700 0.139 0.000 0.993 234 T CA 0.408 62.597 62.100 0.149 0.000 0.994 234 T CB 1.990 71.022 68.868 0.273 0.000 1.025 234 T HN 0.734 nan 8.240 nan 0.000 0.529 235 D N -1.294 119.201 120.400 0.157 0.000 2.636 235 D HA 0.370 5.011 4.640 0.000 0.000 0.275 235 D C -0.366 176.003 176.300 0.115 0.000 1.130 235 D CA -1.131 52.930 54.000 0.101 0.000 1.031 235 D CB 1.143 41.969 40.800 0.044 0.000 1.451 235 D HN 0.532 nan 8.370 nan 0.000 0.505 236 K N -0.639 119.716 120.400 -0.074 0.000 2.498 236 K HA 0.204 4.525 4.320 0.000 0.000 0.207 236 K C 0.642 176.930 176.600 -0.520 0.000 1.033 236 K CA -0.251 55.749 56.287 -0.477 0.000 1.138 236 K CB 0.516 32.656 32.500 -0.600 0.000 0.860 236 K HN 0.253 nan 8.250 nan 0.000 0.490 237 K N 0.596 120.882 120.400 -0.190 0.000 2.365 237 K HA -0.066 4.254 4.320 0.000 0.000 0.199 237 K C 1.722 178.284 176.600 -0.063 0.000 1.045 237 K CA 1.391 57.618 56.287 -0.100 0.000 0.962 237 K CB 0.036 32.524 32.500 -0.020 0.000 0.759 237 K HN 0.204 nan 8.250 nan 0.000 0.469 238 T N -1.714 112.821 114.554 -0.033 0.000 3.160 238 T HA -0.057 4.293 4.350 0.000 0.000 0.257 238 T C 1.354 176.168 174.700 0.191 0.000 1.147 238 T CA 0.434 62.585 62.100 0.085 0.000 1.064 238 T CB -0.214 68.737 68.868 0.138 0.000 0.949 238 T HN 0.394 nan 8.240 nan 0.000 0.526 239 Y N -0.666 119.658 120.300 0.039 0.000 2.820 239 Y HA 0.494 5.044 4.550 0.000 0.000 0.261 239 Y C 0.774 176.682 175.900 0.015 0.000 1.123 239 Y CA -1.203 56.912 58.100 0.025 0.000 1.217 239 Y CB -0.085 38.390 38.460 0.026 0.000 1.432 239 Y HN 0.053 nan 8.280 nan 0.000 0.461 240 Q N 1.980 121.668 119.800 -0.187 0.000 2.421 240 Q HA 0.305 4.645 4.340 0.000 0.000 0.255 240 Q C -0.575 175.388 176.000 -0.062 0.000 1.013 240 Q CA -0.036 55.708 55.803 -0.098 0.000 0.895 240 Q CB 1.150 29.816 28.738 -0.121 0.000 1.271 240 Q HN 0.328 nan 8.270 nan 0.000 0.460 241 M N 1.317 120.863 119.600 -0.090 0.000 2.255 241 M HA 0.061 4.541 4.480 0.000 0.000 0.336 241 M C -0.014 176.363 176.300 0.127 0.000 1.135 241 M CA -0.427 54.823 55.300 -0.084 0.000 1.145 241 M CB 0.604 32.950 32.600 -0.422 0.000 1.473 241 M HN 0.519 nan 8.290 nan 0.000 0.462 242 D N 3.074 123.576 120.400 0.171 0.000 2.371 242 D HA 0.115 4.756 4.640 0.000 0.000 0.256 242 D C -1.866 174.677 176.300 0.406 0.000 1.193 242 D CA -1.769 52.367 54.000 0.227 0.000 0.881 242 D CB 1.127 42.014 40.800 0.146 0.000 1.143 242 D HN 0.196 nan 8.370 nan 0.000 0.473 243 P HA -0.049 nan 4.420 nan 0.000 0.226 243 P C 0.819 178.198 177.300 0.132 0.000 1.146 243 P CA 0.630 63.891 63.100 0.268 0.000 0.773 243 P CB 0.267 32.088 31.700 0.202 0.000 0.772 244 S N -1.495 114.291 115.700 0.142 0.000 2.561 244 S HA 0.023 4.493 4.470 0.000 0.000 0.225 244 S C 0.723 175.388 174.600 0.108 0.000 0.977 244 S CA 0.501 58.754 58.200 0.088 0.000 0.926 244 S CB -0.544 62.701 63.200 0.075 0.000 0.769 244 S HN 0.228 nan 8.310 nan 0.000 0.533 245 N N 0.365 119.181 118.700 0.193 0.000 2.314 245 N HA 0.354 5.094 4.740 0.000 0.000 0.294 245 N C 0.368 176.032 175.510 0.257 0.000 1.029 245 N CA -0.263 52.905 53.050 0.197 0.000 0.845 245 N CB 2.071 40.672 38.487 0.191 0.000 1.321 245 N HN 0.133 nan 8.380 nan 0.000 0.481 246 S N 1.400 117.203 115.700 0.172 0.000 2.731 246 S HA 0.052 4.522 4.470 0.000 0.000 0.244 246 S C 1.586 176.268 174.600 0.136 0.000 1.084 246 S CA -0.244 58.062 58.200 0.178 0.000 0.877 246 S CB 0.229 63.500 63.200 0.118 0.000 0.798 246 S HN 0.529 nan 8.310 nan 0.000 0.496 247 R N 1.742 122.300 120.500 0.098 0.000 2.117 247 R HA -0.148 4.192 4.340 0.000 0.000 0.243 247 R C 2.219 178.563 176.300 0.072 0.000 1.143 247 R CA 1.844 57.988 56.100 0.074 0.000 0.968 247 R CB -0.403 29.932 30.300 0.058 0.000 0.863 247 R HN 0.693 nan 8.270 nan 0.000 0.444 248 E N -0.262 119.988 120.200 0.082 0.000 2.153 248 E HA -0.189 4.162 4.350 0.000 0.000 0.194 248 E C 1.740 178.371 176.600 0.053 0.000 0.988 248 E CA 1.071 57.508 56.400 0.062 0.000 0.811 248 E CB -0.095 29.643 29.700 0.065 0.000 0.746 248 E HN 0.518 nan 8.360 nan 0.000 0.466 249 A N 1.183 124.053 122.820 0.084 0.000 1.940 249 A HA -0.238 4.083 4.320 0.000 0.000 0.219 249 A C 1.882 179.502 177.584 0.060 0.000 1.176 249 A CA 1.666 53.748 52.037 0.075 0.000 0.631 249 A CB -0.479 18.618 19.000 0.161 0.000 0.814 249 A HN 0.339 nan 8.150 nan 0.000 0.446 250 E N -0.910 119.328 120.200 0.063 0.000 2.110 250 E HA -0.198 4.153 4.350 0.000 0.000 0.193 250 E C 2.287 178.909 176.600 0.037 0.000 0.988 250 E CA 1.018 57.447 56.400 0.049 0.000 0.804 250 E CB -0.166 29.562 29.700 0.047 0.000 0.745 250 E HN 0.595 nan 8.360 nan 0.000 0.458 251 R N 0.880 121.401 120.500 0.035 0.000 2.090 251 R HA -0.126 4.214 4.340 0.000 0.000 0.228 251 R C 1.930 178.243 176.300 0.022 0.000 1.110 251 R CA 1.016 57.132 56.100 0.027 0.000 0.973 251 R CB 0.180 30.497 30.300 0.028 0.000 0.869 251 R HN 0.097 nan 8.270 nan 0.000 0.440 252 E N 0.333 120.545 120.200 0.019 0.000 2.046 252 E HA -0.120 4.230 4.350 0.000 0.000 0.190 252 E C 1.923 178.535 176.600 0.019 0.000 0.982 252 E CA 1.138 57.546 56.400 0.014 0.000 0.800 252 E CB -0.207 29.492 29.700 -0.001 0.000 0.756 252 E HN 0.394 nan 8.360 nan 0.000 0.449 253 A N 1.542 124.375 122.820 0.023 0.000 1.908 253 A HA -0.253 4.068 4.320 0.000 0.000 0.218 253 A C 2.370 179.966 177.584 0.021 0.000 1.181 253 A CA 2.700 54.752 52.037 0.024 0.000 0.627 253 A CB -0.898 18.121 19.000 0.031 0.000 0.818 253 A HN 0.377 nan 8.150 nan 0.000 0.445 254 E N -0.452 119.761 120.200 0.022 0.000 2.110 254 E HA 0.063 4.413 4.350 0.000 0.000 0.193 254 E C 2.258 178.868 176.600 0.017 0.000 0.988 254 E CA 1.921 58.333 56.400 0.019 0.000 0.804 254 E CB -1.068 28.643 29.700 0.019 0.000 0.745 254 E HN 0.993 nan 8.360 nan 0.000 0.458 255 A N 1.239 124.069 122.820 0.017 0.000 1.897 255 A HA -0.129 4.191 4.320 0.000 0.000 0.215 255 A C 2.076 179.669 177.584 0.016 0.000 1.181 255 A CA 1.707 53.753 52.037 0.016 0.000 0.620 255 A CB -0.178 18.833 19.000 0.017 0.000 0.821 255 A HN 0.419 nan 8.150 nan 0.000 0.443 256 D N 0.132 120.543 120.400 0.017 0.000 2.149 256 D HA 0.006 4.646 4.640 0.000 0.000 0.201 256 D C 2.237 178.545 176.300 0.013 0.000 0.972 256 D CA 1.300 55.310 54.000 0.017 0.000 0.835 256 D CB -0.390 40.422 40.800 0.021 0.000 0.966 256 D HN 0.399 nan 8.370 nan 0.000 0.476 257 A N 1.129 123.956 122.820 0.012 0.000 1.883 257 A HA -0.196 4.124 4.320 0.000 0.000 0.217 257 A C 2.307 179.896 177.584 0.009 0.000 1.186 257 A CA 2.529 54.571 52.037 0.009 0.000 0.624 257 A CB -0.689 18.317 19.000 0.010 0.000 0.822 257 A HN 0.333 nan 8.150 nan 0.000 0.444 258 S N -0.625 115.081 115.700 0.010 0.000 2.522 258 S HA -0.015 4.456 4.470 0.000 0.000 0.227 258 S C 1.229 175.834 174.600 0.008 0.000 0.986 258 S CA 1.061 59.266 58.200 0.009 0.000 0.929 258 S CB -0.228 62.978 63.200 0.010 0.000 0.769 258 S HN 0.666 nan 8.310 nan 0.000 0.529 259 E N 0.553 120.759 120.200 0.009 0.000 2.479 259 E HA 0.301 4.652 4.350 0.000 0.000 0.193 259 E C 1.129 177.734 176.600 0.007 0.000 1.049 259 E CA 0.249 56.654 56.400 0.009 0.000 0.870 259 E CB 0.215 29.922 29.700 0.011 0.000 0.944 259 E HN 0.707 nan 8.360 nan 0.000 0.492 260 G N 1.063 109.867 108.800 0.007 0.000 2.192 260 G HA2 -0.225 3.735 3.960 0.000 0.000 0.193 260 G HA3 -0.225 3.735 3.960 0.000 0.000 0.193 260 G C 0.427 175.330 174.900 0.004 0.000 0.999 260 G CA -0.258 44.844 45.100 0.005 0.000 0.659 260 G HN 0.416 nan 8.290 nan 0.000 0.503 261 A N 0.427 123.251 122.820 0.006 0.000 2.587 261 A HA 0.417 4.737 4.320 0.000 0.000 0.233 261 A C 1.285 178.869 177.584 -0.000 0.000 1.049 261 A CA 1.272 53.312 52.037 0.005 0.000 0.754 261 A CB 0.249 19.253 19.000 0.006 0.000 0.977 261 A HN 0.279 nan 8.150 nan 0.000 0.509 262 D N 1.122 121.520 120.400 -0.004 0.000 2.162 262 D HA 0.088 4.728 4.640 0.000 0.000 0.205 262 D C 0.491 176.782 176.300 -0.015 0.000 0.964 262 D CA 1.309 55.304 54.000 -0.009 0.000 0.847 262 D CB 0.097 40.892 40.800 -0.010 0.000 0.988 262 D HN 0.652 nan 8.370 nan 0.000 0.480 263 M N 0.215 119.801 119.600 -0.023 0.000 2.593 263 M HA 0.422 4.902 4.480 0.000 0.000 0.290 263 M C -1.305 174.968 176.300 -0.044 0.000 1.244 263 M CA -0.626 54.652 55.300 -0.036 0.000 0.857 263 M CB 3.325 35.893 32.600 -0.052 0.000 1.738 263 M HN -0.298 nan 8.290 nan 0.000 0.461 264 L N 1.880 123.074 121.223 -0.048 0.000 2.365 264 L HA 0.709 5.050 4.340 0.000 0.000 0.273 264 L C -0.996 175.822 176.870 -0.086 0.000 1.000 264 L CA -0.684 54.124 54.840 -0.053 0.000 0.819 264 L CB 2.118 44.166 42.059 -0.018 0.000 1.284 264 L HN 0.677 nan 8.230 nan 0.000 0.418 265 M N 3.445 122.960 119.600 -0.141 0.000 2.364 265 M HA 0.585 5.065 4.480 0.000 0.000 0.334 265 M C -1.383 174.875 176.300 -0.071 0.000 1.107 265 M CA -0.312 54.868 55.300 -0.200 0.000 0.988 265 M CB 1.801 34.060 32.600 -0.568 0.000 1.673 265 M HN 0.242 nan 8.290 nan 0.000 0.441 266 V N 4.929 124.853 119.914 0.017 0.000 2.483 266 V HA 0.668 4.788 4.120 0.000 0.000 0.295 266 V C -0.516 175.679 176.094 0.169 0.000 1.035 266 V CA -0.722 61.651 62.300 0.121 0.000 0.896 266 V CB 1.553 33.485 31.823 0.183 0.000 0.986 266 V HN 0.853 nan 8.190 nan 0.000 0.447 267 K N 5.394 125.905 120.400 0.185 0.000 2.561 267 K HA 0.487 4.807 4.320 0.000 0.000 0.254 267 K C -3.007 173.630 176.600 0.063 0.000 0.942 267 K CA -1.429 54.980 56.287 0.203 0.000 0.818 267 K CB 3.208 35.883 32.500 0.292 0.000 1.306 267 K HN 0.328 nan 8.250 nan 0.000 0.435 268 P HA 0.143 nan 4.420 nan 0.000 0.306 268 P C -0.077 177.400 177.300 0.295 0.000 1.301 268 P CA -0.099 63.074 63.100 0.122 0.000 0.744 268 P CB 0.543 32.286 31.700 0.072 0.000 1.400 269 G N -1.055 107.988 108.800 0.404 0.000 2.543 269 G HA2 0.042 4.003 3.960 0.000 0.000 0.221 269 G HA3 0.042 4.003 3.960 0.000 0.000 0.221 269 G C 1.318 176.439 174.900 0.367 0.000 1.902 269 G CA -0.084 45.397 45.100 0.634 0.000 0.838 269 G HN 0.305 nan 8.290 nan 0.000 0.650 270 L N 1.414 122.714 121.223 0.128 0.000 2.043 270 L HA -0.053 4.287 4.340 0.000 0.000 0.212 270 L C -0.416 176.374 176.870 -0.133 0.000 1.075 270 L CA 1.259 55.985 54.840 -0.191 0.000 0.752 270 L CB -1.172 40.772 42.059 -0.192 0.000 0.891 270 L HN 0.254 nan 8.230 nan 0.000 0.432 271 P HA -0.072 nan 4.420 nan 0.000 0.253 271 P C -0.111 176.828 177.300 -0.602 0.000 1.281 271 P CA 1.022 63.938 63.100 -0.306 0.000 0.792 271 P CB -0.111 31.390 31.700 -0.331 0.000 1.193 272 Y N -1.970 118.282 120.300 -0.081 0.000 2.738 272 Y HA 0.266 4.816 4.550 0.000 0.000 0.249 272 Y C 1.677 177.572 175.900 -0.008 0.000 1.157 272 Y CA -0.237 57.823 58.100 -0.066 0.000 1.189 272 Y CB -0.171 38.273 38.460 -0.028 0.000 1.262 272 Y HN -0.206 nan 8.280 nan 0.000 0.554 273 L N 0.579 121.815 121.223 0.023 0.000 2.191 273 L HA -0.222 4.118 4.340 0.000 0.000 0.212 273 L C 2.181 179.066 176.870 0.026 0.000 1.103 273 L CA 1.640 56.490 54.840 0.016 0.000 0.769 273 L CB -0.329 41.676 42.059 -0.090 0.000 0.908 273 L HN 0.412 nan 8.230 nan 0.000 0.438 274 D N 0.160 120.558 120.400 -0.003 0.000 2.123 274 D HA -0.166 4.474 4.640 0.000 0.000 0.196 274 D C 2.035 178.371 176.300 0.061 0.000 0.992 274 D CA 1.364 55.370 54.000 0.009 0.000 0.833 274 D CB -0.589 40.198 40.800 -0.022 0.000 0.954 274 D HN 0.236 nan 8.370 nan 0.000 0.455 275 V N 0.832 120.813 119.914 0.111 0.000 2.379 275 V HA -0.187 3.933 4.120 0.000 0.000 0.245 275 V C 2.662 178.849 176.094 0.154 0.000 1.044 275 V CA 1.141 63.546 62.300 0.174 0.000 1.036 275 V CB -0.667 31.345 31.823 0.315 0.000 0.664 275 V HN 0.131 nan 8.190 nan 0.000 0.453 276 L N 1.267 122.585 121.223 0.158 0.000 1.990 276 L HA -0.178 4.162 4.340 0.000 0.000 0.213 276 L C 2.484 179.408 176.870 0.091 0.000 1.072 276 L CA 2.607 57.528 54.840 0.134 0.000 0.755 276 L CB -1.086 41.071 42.059 0.163 0.000 0.889 276 L HN 0.232 nan 8.230 nan 0.000 0.432 277 A N -0.599 122.264 122.820 0.071 0.000 1.908 277 A HA -0.215 4.106 4.320 0.000 0.000 0.218 277 A C 2.564 180.176 177.584 0.046 0.000 1.181 277 A CA 2.933 54.999 52.037 0.048 0.000 0.627 277 A CB -1.073 17.945 19.000 0.030 0.000 0.818 277 A HN 0.499 nan 8.150 nan 0.000 0.445 278 K N -0.210 120.223 120.400 0.055 0.000 2.025 278 K HA 0.018 4.339 4.320 0.000 0.000 0.207 278 K C 1.780 178.411 176.600 0.052 0.000 1.049 278 K CA 1.585 57.903 56.287 0.051 0.000 0.933 278 K CB -0.903 31.633 32.500 0.060 0.000 0.714 278 K HN 0.412 nan 8.250 nan 0.000 0.438 279 I N 0.985 121.593 120.570 0.064 0.000 2.315 279 I HA -0.150 4.020 4.170 0.000 0.000 0.248 279 I C 2.608 178.750 176.117 0.042 0.000 1.117 279 I CA 1.351 62.685 61.300 0.056 0.000 1.404 279 I CB -0.850 37.189 38.000 0.066 0.000 1.071 279 I HN 0.354 nan 8.210 nan 0.000 0.419 280 R N 1.630 122.156 120.500 0.043 0.000 2.103 280 R HA -0.240 4.100 4.340 0.000 0.000 0.242 280 R C 2.148 178.463 176.300 0.025 0.000 1.142 280 R CA 2.058 58.177 56.100 0.032 0.000 0.960 280 R CB -0.647 29.673 30.300 0.034 0.000 0.858 280 R HN 0.430 nan 8.270 nan 0.000 0.439 281 E N -0.579 119.637 120.200 0.026 0.000 2.106 281 E HA -0.143 4.208 4.350 0.000 0.000 0.192 281 E C 1.231 177.843 176.600 0.020 0.000 0.984 281 E CA 1.187 57.599 56.400 0.021 0.000 0.806 281 E CB 0.178 29.891 29.700 0.022 0.000 0.750 281 E HN 0.128 nan 8.360 nan 0.000 0.458 282 K N 0.048 120.462 120.400 0.023 0.000 2.202 282 K HA 0.124 4.444 4.320 0.000 0.000 0.201 282 K C 1.033 177.645 176.600 0.019 0.000 1.051 282 K CA 0.154 56.454 56.287 0.021 0.000 0.977 282 K CB 0.014 32.529 32.500 0.026 0.000 0.792 282 K HN -0.066 nan 8.250 nan 0.000 0.469 283 S N 1.114 116.826 115.700 0.020 0.000 2.601 283 S HA 0.159 4.629 4.470 0.000 0.000 0.271 283 S C 0.600 175.207 174.600 0.011 0.000 1.305 283 S CA -0.326 57.883 58.200 0.016 0.000 1.022 283 S CB 0.610 63.820 63.200 0.016 0.000 0.940 283 S HN -0.037 nan 8.310 nan 0.000 0.525 284 K N 2.862 123.267 120.400 0.009 0.000 2.440 284 K HA 0.346 4.666 4.320 0.000 0.000 0.206 284 K C -0.371 176.230 176.600 0.003 0.000 1.025 284 K CA 0.069 56.359 56.287 0.006 0.000 1.135 284 K CB -0.150 32.353 32.500 0.005 0.000 0.856 284 K HN 0.509 nan 8.250 nan 0.000 0.502 285 L N 1.881 123.106 121.223 0.002 0.000 2.344 285 L HA 0.392 4.732 4.340 0.000 0.000 0.272 285 L C -2.209 174.658 176.870 -0.005 0.000 1.035 285 L CA -2.273 52.565 54.840 -0.002 0.000 0.807 285 L CB 1.066 43.123 42.059 -0.004 0.000 1.237 285 L HN -0.197 nan 8.230 nan 0.000 0.442 286 P HA 0.091 nan 4.420 nan 0.000 0.266 286 P C -0.786 176.501 177.300 -0.022 0.000 1.195 286 P CA 0.053 63.143 63.100 -0.017 0.000 0.768 286 P CB 0.410 32.096 31.700 -0.024 0.000 0.838 287 M N 2.217 121.806 119.600 -0.019 0.000 2.336 287 M HA 0.390 4.871 4.480 0.000 0.000 0.342 287 M C -0.592 175.685 176.300 -0.039 0.000 1.128 287 M CA -0.760 54.529 55.300 -0.018 0.000 1.016 287 M CB 1.539 34.145 32.600 0.009 0.000 1.665 287 M HN 0.013 nan 8.290 nan 0.000 0.445 288 V N 1.823 121.700 119.914 -0.062 0.000 2.656 288 V HA 0.867 4.987 4.120 0.000 0.000 0.307 288 V C -0.204 175.840 176.094 -0.083 0.000 1.051 288 V CA -1.011 61.227 62.300 -0.103 0.000 0.893 288 V CB 1.760 33.490 31.823 -0.155 0.000 0.999 288 V HN 0.983 nan 8.190 nan 0.000 0.426 289 A N 3.216 125.971 122.820 -0.109 0.000 2.337 289 A HA 0.836 5.156 4.320 0.000 0.000 0.331 289 A C -1.671 175.834 177.584 -0.133 0.000 1.137 289 A CA -0.530 51.476 52.037 -0.052 0.000 0.807 289 A CB 1.241 20.251 19.000 0.017 0.000 1.250 289 A HN 0.773 nan 8.150 nan 0.000 0.468 290 Y N 1.288 121.546 120.300 -0.069 0.000 2.334 290 Y HA 0.269 4.819 4.550 0.000 0.000 0.336 290 Y C 0.210 176.165 175.900 0.092 0.000 0.960 290 Y CA -0.539 57.544 58.100 -0.028 0.000 1.164 290 Y CB 0.762 39.275 38.460 0.089 0.000 1.155 290 Y HN 0.779 nan 8.280 nan 0.000 0.478 291 H N 6.649 125.818 119.070 0.166 0.000 3.067 291 H HA 0.401 4.957 4.556 0.000 0.000 0.265 291 H C -0.138 175.503 175.328 0.521 0.000 1.234 291 H CA -0.455 55.793 56.048 0.333 0.000 1.452 291 H CB 0.180 30.059 29.762 0.196 0.000 1.527 291 H HN 0.603 nan 8.280 nan 0.000 0.486 292 V N 2.452 122.621 119.914 0.425 0.000 3.336 292 V HA 0.088 4.209 4.120 0.000 0.000 0.304 292 V C 1.481 177.817 176.094 0.403 0.000 1.073 292 V CA 0.222 62.757 62.300 0.392 0.000 1.074 292 V CB 1.266 33.211 31.823 0.204 0.000 1.161 292 V HN 0.834 nan 8.190 nan 0.000 0.460 293 S N 1.415 117.388 115.700 0.455 0.000 2.359 293 S HA -0.138 4.333 4.470 0.000 0.000 0.223 293 S C 2.004 176.770 174.600 0.278 0.000 1.039 293 S CA 1.579 59.958 58.200 0.297 0.000 1.042 293 S CB -1.723 61.592 63.200 0.192 0.000 0.915 293 S HN 1.667 nan 8.310 nan 0.000 0.439 294 G N 1.688 110.661 108.800 0.288 0.000 2.469 294 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 294 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 294 G C 1.377 176.463 174.900 0.310 0.000 1.136 294 G CA 1.008 46.307 45.100 0.332 0.000 0.759 294 G HN 0.716 nan 8.290 nan 0.000 0.562 295 E N -0.849 119.473 120.200 0.202 0.000 2.072 295 E HA -0.105 4.246 4.350 0.000 0.000 0.190 295 E C 2.096 178.774 176.600 0.129 0.000 0.982 295 E CA 0.781 57.235 56.400 0.090 0.000 0.803 295 E CB -0.259 29.440 29.700 -0.001 0.000 0.755 295 E HN 0.557 nan 8.360 nan 0.000 0.453 296 Y N 1.728 122.010 120.300 -0.031 0.000 2.128 296 Y HA -0.269 4.281 4.550 0.000 0.000 0.284 296 Y C 2.336 178.320 175.900 0.140 0.000 1.154 296 Y CA 1.617 59.773 58.100 0.093 0.000 1.149 296 Y CB -0.453 38.061 38.460 0.090 0.000 0.976 296 Y HN -0.004 nan 8.280 nan 0.000 0.505 297 A N 0.371 123.309 122.820 0.197 0.000 1.908 297 A HA -0.269 4.051 4.320 0.000 0.000 0.218 297 A C 2.326 179.947 177.584 0.062 0.000 1.181 297 A CA 2.264 54.352 52.037 0.086 0.000 0.627 297 A CB -0.884 18.198 19.000 0.137 0.000 0.818 297 A HN 0.630 nan 8.150 nan 0.000 0.445 298 M N -0.971 118.705 119.600 0.127 0.000 2.117 298 M HA -0.110 4.370 4.480 0.000 0.000 0.262 298 M C 2.167 178.536 176.300 0.115 0.000 1.065 298 M CA 1.344 56.724 55.300 0.133 0.000 1.114 298 M CB -0.417 32.289 32.600 0.177 0.000 1.361 298 M HN 0.411 nan 8.290 nan 0.000 0.408 299 L N -0.304 121.000 121.223 0.135 0.000 2.005 299 L HA -0.224 4.116 4.340 0.000 0.000 0.207 299 L C 2.685 179.610 176.870 0.091 0.000 1.072 299 L CA 1.152 56.081 54.840 0.149 0.000 0.744 299 L CB -0.544 41.685 42.059 0.283 0.000 0.895 299 L HN 0.190 nan 8.230 nan 0.000 0.433 300 K N -0.008 120.388 120.400 -0.008 0.000 2.063 300 K HA -0.187 4.134 4.320 0.000 0.000 0.208 300 K C 2.100 178.686 176.600 -0.023 0.000 1.048 300 K CA 1.631 57.882 56.287 -0.060 0.000 0.928 300 K CB -0.490 31.863 32.500 -0.245 0.000 0.713 300 K HN 0.323 nan 8.250 nan 0.000 0.442 301 A N 1.172 123.985 122.820 -0.010 0.000 1.877 301 A HA -0.109 4.211 4.320 0.000 0.000 0.216 301 A C 2.387 179.945 177.584 -0.043 0.000 1.186 301 A CA 2.219 54.249 52.037 -0.012 0.000 0.620 301 A CB -0.569 18.447 19.000 0.025 0.000 0.822 301 A HN 0.333 nan 8.150 nan 0.000 0.443 302 A N -0.453 122.376 122.820 0.015 0.000 1.929 302 A HA 0.287 4.608 4.320 0.000 0.000 0.216 302 A C 2.463 180.013 177.584 -0.057 0.000 1.176 302 A CA 1.744 53.801 52.037 0.032 0.000 0.628 302 A CB -0.874 18.226 19.000 0.167 0.000 0.816 302 A HN 0.955 nan 8.150 nan 0.000 0.444 303 A N 0.192 123.005 122.820 -0.011 0.000 1.858 303 A HA -0.177 4.143 4.320 0.000 0.000 0.216 303 A C 1.866 179.417 177.584 -0.055 0.000 1.190 303 A CA 1.642 53.674 52.037 -0.009 0.000 0.617 303 A CB -0.653 18.375 19.000 0.047 0.000 0.827 303 A HN 0.594 nan 8.150 nan 0.000 0.443 304 E N -0.340 119.822 120.200 -0.063 0.000 2.130 304 E HA -0.208 4.143 4.350 0.000 0.000 0.196 304 E C 2.183 178.692 176.600 -0.152 0.000 0.998 304 E CA 1.813 58.167 56.400 -0.077 0.000 0.806 304 E CB -0.244 29.419 29.700 -0.062 0.000 0.738 304 E HN 0.646 nan 8.360 nan 0.000 0.459 305 K N 0.259 120.483 120.400 -0.294 0.000 2.444 305 K HA 0.163 4.483 4.320 0.000 0.000 0.193 305 K C 1.374 177.707 176.600 -0.445 0.000 1.024 305 K CA 0.786 56.778 56.287 -0.491 0.000 1.077 305 K CB -0.402 31.535 32.500 -0.938 0.000 0.833 305 K HN 0.321 nan 8.250 nan 0.000 0.517 306 G N -0.268 108.384 108.800 -0.247 0.000 2.147 306 G HA2 -0.257 3.704 3.960 0.000 0.000 0.244 306 G HA3 -0.257 3.704 3.960 0.000 0.000 0.244 306 G C 0.859 175.789 174.900 0.049 0.000 1.005 306 G CA 0.487 45.539 45.100 -0.080 0.000 0.713 306 G HN 0.488 nan 8.290 nan 0.000 0.515 307 Y N -0.152 120.149 120.300 0.002 0.000 2.337 307 Y HA 0.340 4.890 4.550 0.000 0.000 0.293 307 Y C 1.977 177.870 175.900 -0.010 0.000 1.123 307 Y CA 0.454 58.552 58.100 -0.003 0.000 1.201 307 Y CB -0.021 38.441 38.460 0.002 0.000 1.011 307 Y HN 0.699 nan 8.280 nan 0.000 0.545 308 I N -3.925 116.727 120.570 0.136 0.000 2.969 308 I HA 0.533 4.703 4.170 0.000 0.000 0.307 308 I C -0.256 175.867 176.117 0.009 0.000 1.149 308 I CA -1.349 59.985 61.300 0.057 0.000 1.008 308 I CB 2.220 40.249 38.000 0.048 0.000 1.232 308 I HN -0.287 nan 8.210 nan 0.000 0.435 309 S N 2.216 117.897 115.700 -0.032 0.000 2.474 309 S HA 0.129 4.600 4.470 0.000 0.000 0.276 309 S C 0.869 175.409 174.600 -0.100 0.000 1.227 309 S CA -0.114 58.043 58.200 -0.071 0.000 1.050 309 S CB 0.643 63.778 63.200 -0.108 0.000 0.939 309 S HN 0.888 nan 8.310 nan 0.000 0.490 310 E N 4.239 124.395 120.200 -0.074 0.000 2.051 310 E HA -0.200 4.150 4.350 0.000 0.000 0.192 310 E C 1.855 178.324 176.600 -0.218 0.000 0.991 310 E CA 1.316 57.686 56.400 -0.050 0.000 0.799 310 E CB -0.100 29.666 29.700 0.111 0.000 0.748 310 E HN 0.825 nan 8.360 nan 0.000 0.449 311 K N 0.206 120.336 120.400 -0.450 0.000 2.025 311 K HA -0.177 4.143 4.320 0.000 0.000 0.207 311 K C 1.685 177.904 176.600 -0.635 0.000 1.049 311 K CA 1.835 57.513 56.287 -1.015 0.000 0.933 311 K CB -0.010 31.734 32.500 -1.261 0.000 0.714 311 K HN 0.087 nan 8.250 nan 0.000 0.438 312 D N 0.296 120.435 120.400 -0.434 0.000 2.097 312 D HA -0.138 4.502 4.640 0.000 0.000 0.197 312 D C 2.043 178.191 176.300 -0.253 0.000 0.984 312 D CA 2.071 55.867 54.000 -0.339 0.000 0.826 312 D CB -0.571 40.080 40.800 -0.249 0.000 0.973 312 D HN 0.488 nan 8.370 nan 0.000 0.460 313 T N -0.386 114.050 114.554 -0.198 0.000 2.708 313 T HA -0.121 4.229 4.350 0.000 0.000 0.266 313 T C 2.304 176.917 174.700 -0.144 0.000 1.037 313 T CA 1.269 63.287 62.100 -0.137 0.000 1.146 313 T CB -0.906 67.912 68.868 -0.083 0.000 0.865 313 T HN -0.036 nan 8.240 nan 0.000 0.435 314 V N 2.167 121.967 119.914 -0.190 0.000 2.287 314 V HA -0.131 3.989 4.120 0.000 0.000 0.248 314 V C 2.816 178.849 176.094 -0.102 0.000 1.053 314 V CA 1.768 63.956 62.300 -0.185 0.000 1.027 314 V CB -0.891 30.775 31.823 -0.262 0.000 0.646 314 V HN 0.453 nan 8.190 nan 0.000 0.447 315 L N -0.299 120.843 121.223 -0.135 0.000 2.131 315 L HA -0.196 4.144 4.340 0.000 0.000 0.210 315 L C 2.578 179.391 176.870 -0.096 0.000 1.092 315 L CA 1.852 56.630 54.840 -0.103 0.000 0.759 315 L CB -0.576 41.351 42.059 -0.221 0.000 0.903 315 L HN 0.453 nan 8.230 nan 0.000 0.435 316 E N 0.283 120.408 120.200 -0.125 0.000 2.051 316 E HA -0.189 4.161 4.350 0.000 0.000 0.192 316 E C 2.267 178.815 176.600 -0.087 0.000 0.991 316 E CA 1.360 57.697 56.400 -0.105 0.000 0.799 316 E CB 0.131 29.763 29.700 -0.114 0.000 0.748 316 E HN 0.223 nan 8.360 nan 0.000 0.449 317 V N 1.449 121.309 119.914 -0.089 0.000 2.287 317 V HA -0.295 3.825 4.120 0.000 0.000 0.248 317 V C 2.466 178.550 176.094 -0.016 0.000 1.053 317 V CA 1.703 63.938 62.300 -0.109 0.000 1.027 317 V CB -0.457 31.304 31.823 -0.103 0.000 0.646 317 V HN 0.361 nan 8.190 nan 0.000 0.447 318 L N -0.356 120.902 121.223 0.058 0.000 2.093 318 L HA -0.172 4.168 4.340 0.000 0.000 0.208 318 L C 2.572 179.511 176.870 0.116 0.000 1.085 318 L CA 1.521 56.453 54.840 0.153 0.000 0.755 318 L CB -0.588 41.521 42.059 0.083 0.000 0.904 318 L HN 0.290 nan 8.230 nan 0.000 0.435 319 K N 0.285 120.708 120.400 0.038 0.000 2.057 319 K HA -0.112 4.208 4.320 0.000 0.000 0.207 319 K C 2.181 178.785 176.600 0.006 0.000 1.049 319 K CA 1.667 57.965 56.287 0.018 0.000 0.931 319 K CB -0.285 32.207 32.500 -0.013 0.000 0.714 319 K HN 0.031 nan 8.250 nan 0.000 0.440 320 S N 0.037 115.712 115.700 -0.043 0.000 2.356 320 S HA -0.076 4.394 4.470 0.000 0.000 0.223 320 S C 1.639 176.190 174.600 -0.081 0.000 1.032 320 S CA 1.292 59.429 58.200 -0.106 0.000 1.005 320 S CB -0.482 62.589 63.200 -0.215 0.000 0.867 320 S HN 0.277 nan 8.310 nan 0.000 0.449 321 F N 1.550 121.472 119.950 -0.046 0.000 2.091 321 F HA -0.147 4.380 4.527 0.000 0.000 0.299 321 F C 2.563 178.350 175.800 -0.023 0.000 1.103 321 F CA 1.541 59.522 58.000 -0.032 0.000 1.228 321 F CB -0.436 38.536 39.000 -0.046 0.000 0.984 321 F HN 0.055 nan 8.300 nan 0.000 0.477 322 R N 0.180 120.784 120.500 0.173 0.000 2.090 322 R HA -0.088 4.253 4.340 0.000 0.000 0.228 322 R C 2.415 178.744 176.300 0.050 0.000 1.110 322 R CA 1.135 57.288 56.100 0.088 0.000 0.973 322 R CB -0.315 30.020 30.300 0.059 0.000 0.869 322 R HN 0.133 nan 8.270 nan 0.000 0.440 323 R N -0.284 120.233 120.500 0.029 0.000 2.092 323 R HA -0.059 4.282 4.340 0.000 0.000 0.231 323 R C 1.770 178.077 176.300 0.011 0.000 1.119 323 R CA 1.492 57.597 56.100 0.008 0.000 0.970 323 R CB -0.271 30.021 30.300 -0.013 0.000 0.864 323 R HN 0.295 nan 8.270 nan 0.000 0.440 324 A N -0.446 122.384 122.820 0.017 0.000 2.067 324 A HA 0.085 4.405 4.320 0.000 0.000 0.219 324 A C 1.411 179.024 177.584 0.047 0.000 1.158 324 A CA 1.321 53.371 52.037 0.022 0.000 0.661 324 A CB -0.135 18.872 19.000 0.013 0.000 0.801 324 A HN 0.612 nan 8.150 nan 0.000 0.452 325 G N -2.820 106.015 108.800 0.059 0.000 2.155 325 G HA2 0.262 4.222 3.960 0.000 0.000 0.130 325 G HA3 0.262 4.222 3.960 0.000 0.000 0.130 325 G C 0.168 175.103 174.900 0.058 0.000 1.027 325 G CA -0.022 45.108 45.100 0.050 0.000 0.705 325 G HN 1.369 nan 8.290 nan 0.000 0.496 326 A N 0.501 123.372 122.820 0.086 0.000 2.404 326 A HA 0.560 4.880 4.320 0.000 0.000 0.273 326 A C 1.175 178.768 177.584 0.016 0.000 1.144 326 A CA 0.609 52.681 52.037 0.058 0.000 0.806 326 A CB 0.302 19.353 19.000 0.085 0.000 1.080 326 A HN 0.193 nan 8.150 nan 0.000 0.509 327 D N 1.555 121.950 120.400 -0.010 0.000 2.149 327 D HA 0.119 4.759 4.640 0.000 0.000 0.201 327 D C 0.863 177.136 176.300 -0.046 0.000 0.972 327 D CA 1.901 55.887 54.000 -0.023 0.000 0.835 327 D CB 0.236 41.020 40.800 -0.026 0.000 0.966 327 D HN 0.676 nan 8.370 nan 0.000 0.476 328 A N 0.096 122.872 122.820 -0.073 0.000 2.498 328 A HA 0.584 4.904 4.320 0.000 0.000 0.298 328 A C -1.068 176.411 177.584 -0.175 0.000 1.075 328 A CA -0.538 51.430 52.037 -0.115 0.000 0.714 328 A CB 2.228 21.153 19.000 -0.124 0.000 1.299 328 A HN -0.097 nan 8.150 nan 0.000 0.407 329 V N 1.043 120.820 119.914 -0.229 0.000 2.483 329 V HA 0.646 4.766 4.120 0.000 0.000 0.297 329 V C 0.384 176.258 176.094 -0.368 0.000 1.027 329 V CA -0.420 61.659 62.300 -0.369 0.000 0.855 329 V CB 1.352 32.907 31.823 -0.447 0.000 0.995 329 V HN 1.327 nan 8.190 nan 0.000 0.424 330 A N 3.333 125.873 122.820 -0.466 0.000 2.309 330 A HA 0.767 5.087 4.320 0.000 0.000 0.290 330 A C 0.163 177.437 177.584 -0.518 0.000 1.206 330 A CA -0.068 51.608 52.037 -0.602 0.000 0.850 330 A CB 0.748 19.126 19.000 -1.037 0.000 1.118 330 A HN 0.919 nan 8.150 nan 0.000 0.523 331 T N 1.323 115.663 114.554 -0.357 0.000 2.982 331 T HA 0.458 4.808 4.350 0.000 0.000 0.321 331 T C -0.221 174.421 174.700 -0.097 0.000 1.229 331 T CA -0.345 61.703 62.100 -0.088 0.000 1.044 331 T CB 0.507 69.501 68.868 0.209 0.000 1.184 331 T HN 0.400 nan 8.240 nan 0.000 0.477 332 Y N 1.847 122.245 120.300 0.163 0.000 2.561 332 Y HA 0.187 4.737 4.550 0.000 0.000 0.291 332 Y C 1.297 177.246 175.900 0.083 0.000 1.141 332 Y CA 0.344 58.441 58.100 -0.004 0.000 1.303 332 Y CB -0.195 37.899 38.460 -0.610 0.000 1.015 332 Y HN 0.683 nan 8.280 nan 0.000 0.547 333 Y N -0.573 119.959 120.300 0.387 0.000 2.502 333 Y HA 0.141 4.691 4.550 0.000 0.000 0.295 333 Y C 2.159 178.064 175.900 0.009 0.000 1.193 333 Y CA -0.123 58.141 58.100 0.274 0.000 1.295 333 Y CB -0.573 38.110 38.460 0.372 0.000 1.059 333 Y HN 0.140 nan 8.280 nan 0.000 0.514 334 A N 0.423 123.269 122.820 0.043 0.000 1.892 334 A HA -0.282 4.038 4.320 0.000 0.000 0.218 334 A C 2.337 179.724 177.584 -0.328 0.000 1.188 334 A CA 2.112 54.056 52.037 -0.155 0.000 0.631 334 A CB -0.462 18.429 19.000 -0.182 0.000 0.822 334 A HN 0.425 nan 8.150 nan 0.000 0.447 335 K N -0.868 119.137 120.400 -0.657 0.000 2.025 335 K HA -0.194 4.126 4.320 0.000 0.000 0.207 335 K C 2.077 178.466 176.600 -0.352 0.000 1.049 335 K CA 1.662 57.662 56.287 -0.479 0.000 0.933 335 K CB -0.138 32.019 32.500 -0.572 0.000 0.714 335 K HN 0.362 nan 8.250 nan 0.000 0.438 336 E N 0.465 120.456 120.200 -0.348 0.000 2.051 336 E HA -0.112 4.238 4.350 0.000 0.000 0.192 336 E C 1.661 177.808 176.600 -0.756 0.000 0.991 336 E CA 1.528 57.574 56.400 -0.589 0.000 0.799 336 E CB -0.238 29.221 29.700 -0.401 0.000 0.748 336 E HN 0.407 nan 8.360 nan 0.000 0.449 337 A N 0.659 123.311 122.820 -0.280 0.000 1.877 337 A HA -0.096 4.224 4.320 0.000 0.000 0.216 337 A C 2.417 180.016 177.584 0.024 0.000 1.186 337 A CA 2.196 54.263 52.037 0.048 0.000 0.620 337 A CB -1.027 18.058 19.000 0.142 0.000 0.822 337 A HN 0.351 nan 8.150 nan 0.000 0.443 338 A N -0.211 122.555 122.820 -0.089 0.000 1.902 338 A HA -0.181 4.139 4.320 0.000 0.000 0.217 338 A C 2.145 179.625 177.584 -0.175 0.000 1.181 338 A CA 2.024 54.023 52.037 -0.063 0.000 0.623 338 A CB -0.505 18.479 19.000 -0.026 0.000 0.818 338 A HN 0.562 nan 8.150 nan 0.000 0.443 339 K N -1.407 118.687 120.400 -0.509 0.000 2.103 339 K HA -0.207 4.113 4.320 0.000 0.000 0.207 339 K C 1.807 178.236 176.600 -0.285 0.000 1.048 339 K CA 1.675 57.467 56.287 -0.824 0.000 0.930 339 K CB -0.255 31.579 32.500 -1.110 0.000 0.716 339 K HN 0.664 nan 8.250 nan 0.000 0.444 340 W N 0.751 121.979 121.300 -0.121 0.000 2.388 340 W HA -0.072 4.588 4.660 0.000 0.000 0.294 340 W C 2.044 178.608 176.519 0.074 0.000 1.212 340 W CA 0.692 58.051 57.345 0.024 0.000 1.271 340 W CB -0.601 28.920 29.460 0.100 0.000 1.126 340 W HN 0.164 nan 8.180 nan 0.000 0.535 341 M N -0.648 119.107 119.600 0.258 0.000 2.156 341 M HA -0.167 4.313 4.480 0.000 0.000 0.264 341 M C 1.978 178.263 176.300 -0.026 0.000 1.067 341 M CA 1.199 56.546 55.300 0.078 0.000 1.131 341 M CB -0.969 31.689 32.600 0.097 0.000 1.368 341 M HN -0.324 nan 8.290 nan 0.000 0.416 342 V N 0.651 120.569 119.914 0.007 0.000 2.295 342 V HA -0.253 3.867 4.120 0.000 0.000 0.246 342 V C 2.099 178.196 176.094 0.006 0.000 1.049 342 V CA 1.921 64.231 62.300 0.016 0.000 1.024 342 V CB -0.731 31.140 31.823 0.080 0.000 0.648 342 V HN 0.477 nan 8.190 nan 0.000 0.447 343 E N -0.192 120.017 120.200 0.015 0.000 2.110 343 E HA -0.284 4.067 4.350 0.000 0.000 0.193 343 E C 1.963 178.562 176.600 -0.002 0.000 0.988 343 E CA 1.629 58.048 56.400 0.033 0.000 0.804 343 E CB -0.175 29.575 29.700 0.083 0.000 0.745 343 E HN 0.692 nan 8.360 nan 0.000 0.458 344 D N 0.131 120.493 120.400 -0.064 0.000 2.123 344 D HA -0.156 4.484 4.640 0.000 0.000 0.200 344 D C 1.941 178.126 176.300 -0.193 0.000 0.976 344 D CA 0.813 54.694 54.000 -0.199 0.000 0.831 344 D CB 0.107 40.536 40.800 -0.619 0.000 0.974 344 D HN -0.033 nan 8.370 nan 0.000 0.469 345 M N 0.447 119.945 119.600 -0.170 0.000 2.086 345 M HA -0.042 4.438 4.480 0.000 0.000 0.261 345 M C 1.601 177.867 176.300 -0.057 0.000 1.067 345 M CA 1.646 56.877 55.300 -0.114 0.000 1.116 345 M CB -0.012 32.540 32.600 -0.080 0.000 1.348 345 M HN -0.162 nan 8.290 nan 0.000 0.407 346 K N -0.556 119.826 120.400 -0.030 0.000 2.486 346 K HA 0.086 4.407 4.320 0.000 0.000 0.194 346 K C 1.397 177.993 176.600 -0.007 0.000 1.033 346 K CA 0.578 56.861 56.287 -0.006 0.000 1.004 346 K CB -0.145 32.365 32.500 0.017 0.000 0.798 346 K HN 0.539 nan 8.250 nan 0.000 0.495 347 G N -0.328 108.460 108.800 -0.020 0.000 2.992 347 G HA2 -0.054 3.906 3.960 0.000 0.000 0.201 347 G HA3 -0.054 3.906 3.960 0.000 0.000 0.201 347 G C 0.804 175.693 174.900 -0.019 0.000 2.057 347 G CA 0.058 45.152 45.100 -0.011 0.000 0.800 347 G HN 0.056 nan 8.290 nan 0.000 0.700 348 T N 0.072 114.611 114.554 -0.025 0.000 3.040 348 T HA 0.222 4.572 4.350 0.000 0.000 0.266 348 T C 0.467 175.146 174.700 -0.035 0.000 1.005 348 T CA 0.257 62.346 62.100 -0.018 0.000 0.906 348 T CB -0.218 68.649 68.868 -0.001 0.000 1.082 348 T HN 0.456 nan 8.240 nan 0.000 0.531 349 Q N 0.037 119.792 119.800 -0.076 0.000 2.468 349 Q HA -0.257 4.083 4.340 0.000 0.000 0.289 349 Q C 1.327 177.277 176.000 -0.085 0.000 1.299 349 Q CA 0.783 56.516 55.803 -0.116 0.000 0.838 349 Q CB -1.889 26.802 28.738 -0.079 0.000 1.195 349 Q HN 0.600 nan 8.270 nan 0.000 0.456 350 K N 0.672 121.044 120.400 -0.047 0.000 2.103 350 K HA -0.099 4.221 4.320 0.000 0.000 0.207 350 K C 1.216 177.898 176.600 0.136 0.000 1.048 350 K CA 1.976 58.300 56.287 0.062 0.000 0.930 350 K CB -0.536 32.046 32.500 0.137 0.000 0.716 350 K HN 0.655 nan 8.250 nan 0.000 0.444 351 F N -1.681 118.257 119.950 -0.019 0.000 2.974 351 F HA 0.291 4.818 4.527 0.000 0.000 0.357 351 F C 0.354 176.148 175.800 -0.010 0.000 1.114 351 F CA -0.001 57.987 58.000 -0.021 0.000 1.099 351 F CB 0.109 39.087 39.000 -0.036 0.000 1.205 351 F HN 0.006 nan 8.300 nan 0.000 0.535 352 T N -0.606 113.718 114.554 -0.384 0.000 2.942 352 T HA 0.764 5.115 4.350 0.000 0.000 0.289 352 T C -0.709 173.916 174.700 -0.125 0.000 1.044 352 T CA -0.221 61.730 62.100 -0.248 0.000 1.023 352 T CB 2.793 71.439 68.868 -0.369 0.000 1.123 352 T HN 0.575 nan 8.240 nan 0.000 0.512 353 E N -0.243 119.917 120.200 -0.068 0.000 2.447 353 E HA 0.620 4.970 4.350 0.000 0.000 0.279 353 E C -3.095 173.496 176.600 -0.016 0.000 1.053 353 E CA -1.931 54.446 56.400 -0.038 0.000 0.840 353 E CB 0.220 29.910 29.700 -0.017 0.000 1.409 353 E HN 0.479 nan 8.360 nan 0.000 0.461 354 P HA 0.376 nan 4.420 nan 0.000 0.276 354 P C -0.559 176.766 177.300 0.042 0.000 1.244 354 P CA -0.425 62.691 63.100 0.025 0.000 0.801 354 P CB 0.683 32.405 31.700 0.037 0.000 1.006 355 C N 0.492 119.829 119.300 0.061 0.000 3.323 355 C HA 0.934 5.394 4.460 0.000 0.000 0.324 355 C C -1.331 173.748 174.990 0.148 0.000 1.428 355 C CA -0.786 58.267 59.018 0.059 0.000 1.368 355 C CB 0.830 28.568 27.740 -0.003 0.000 1.731 355 C HN 0.809 nan 8.230 nan 0.000 0.455 356 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 356 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 356 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 356 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 356 Y HN 0.000 nan 8.280 nan 0.000 0.758