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 2avn_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXKLRSWEFY DRIARAYDSX YETPKWKLYH RLIGSFLEEY LKNPCRVLDL DATA SEQUENCE GGGTGKWSLF LQERGFEVVL VDPSKEXLEV AREKGVKNVV EAKAEDLPFP DATA SEQUENCE SGAFEAVLAL GDVLSYVENK DKAFSEIRRV LVPDGLLIAT VDNFYTFLQQ DATA SEQUENCE XIEKDAWDQI TRFLKTQTTS VGTTLFSFNS YAFKPEDLDS LEGFETVDIR DATA SEQUENCE GIGVXEYPDE RISEREETIF RLEQELSRDR NIIWKADHIF FVLKKKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.307 175.328 -0.036 0.000 0.993 0 H CA 0.000 56.010 56.048 -0.063 0.000 1.023 0 H CB 0.000 29.737 29.762 -0.042 0.000 1.292 3 L N 2.035 123.312 121.223 0.090 0.000 2.350 3 L HA 0.665 5.005 4.340 -0.001 0.000 0.260 3 L C 0.464 177.255 176.870 -0.132 0.000 1.015 3 L CA -1.495 53.335 54.840 -0.016 0.000 0.821 3 L CB 2.343 44.400 42.059 -0.004 0.000 1.370 3 L HN 0.760 nan 8.230 nan 0.000 0.416 4 R N 0.341 120.624 120.500 -0.362 0.000 2.537 4 R HA 0.032 4.372 4.340 -0.001 0.000 0.280 4 R C 1.173 177.030 176.300 -0.738 0.000 1.058 4 R CA 0.035 55.708 56.100 -0.713 0.000 1.057 4 R CB 0.773 30.246 30.300 -1.379 0.000 0.973 4 R HN 0.712 nan 8.270 nan 0.000 0.438 5 S N 2.896 118.215 115.700 -0.635 0.000 2.390 5 S HA -0.223 4.247 4.470 -0.001 0.000 0.234 5 S C 1.620 175.981 174.600 -0.399 0.000 1.063 5 S CA 2.326 60.032 58.200 -0.822 0.000 1.108 5 S CB -0.196 62.793 63.200 -0.351 0.000 0.975 5 S HN 0.770 nan 8.310 nan 0.000 0.442 6 W N 1.174 122.437 121.300 -0.062 0.000 2.465 6 W HA 0.198 4.857 4.660 -0.001 0.000 0.268 6 W C 1.701 178.212 176.519 -0.014 0.000 1.242 6 W CA 0.698 58.057 57.345 0.024 0.000 1.248 6 W CB -0.639 28.823 29.460 0.003 0.000 1.118 6 W HN 0.317 nan 8.180 nan 0.000 0.587 7 E N 0.251 120.223 120.200 -0.380 0.000 2.107 7 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 7 E C 1.859 178.310 176.600 -0.249 0.000 0.982 7 E CA 1.334 57.586 56.400 -0.247 0.000 0.809 7 E CB -0.558 28.940 29.700 -0.336 0.000 0.756 7 E HN 0.380 nan 8.360 nan 0.000 0.459 8 F N 0.487 120.160 119.950 -0.462 0.000 2.102 8 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 8 F C 1.761 177.269 175.800 -0.487 0.000 1.105 8 F CA 1.450 59.128 58.000 -0.536 0.000 1.239 8 F CB -0.213 38.416 39.000 -0.618 0.000 0.991 8 F HN -0.032 nan 8.300 nan 0.000 0.474 9 Y N 0.647 120.874 120.300 -0.121 0.000 2.293 9 Y HA -0.180 4.370 4.550 -0.001 0.000 0.291 9 Y C 2.299 178.095 175.900 -0.174 0.000 1.137 9 Y CA 1.467 59.483 58.100 -0.141 0.000 1.202 9 Y CB -0.930 37.502 38.460 -0.047 0.000 0.990 9 Y HN 0.084 nan 8.280 nan 0.000 0.537 10 D N -0.321 120.064 120.400 -0.025 0.000 2.218 10 D HA -0.118 4.522 4.640 -0.001 0.000 0.204 10 D C 2.062 178.275 176.300 -0.145 0.000 0.976 10 D CA 1.024 54.995 54.000 -0.049 0.000 0.853 10 D CB -0.088 40.704 40.800 -0.014 0.000 0.939 10 D HN 0.343 nan 8.370 nan 0.000 0.481 11 R N -0.031 120.292 120.500 -0.296 0.000 2.093 11 R HA 0.063 4.403 4.340 -0.001 0.000 0.224 11 R C 2.193 178.328 176.300 -0.274 0.000 1.101 11 R CA 0.834 56.733 56.100 -0.335 0.000 0.979 11 R CB -0.047 29.913 30.300 -0.566 0.000 0.877 11 R HN 0.312 nan 8.270 nan 0.000 0.441 12 I N -3.470 116.895 120.570 -0.342 0.000 4.018 12 I HA 0.377 4.547 4.170 -0.001 0.000 0.337 12 I C 1.817 177.927 176.117 -0.013 0.000 1.327 12 I CA 0.061 61.236 61.300 -0.208 0.000 1.100 12 I CB 0.467 38.273 38.000 -0.323 0.000 1.025 12 I HN -0.126 nan 8.210 nan 0.000 0.396 13 A N 2.672 125.488 122.820 -0.007 0.000 1.903 13 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 13 A C 2.391 180.018 177.584 0.071 0.000 1.191 13 A CA 1.829 53.894 52.037 0.046 0.000 0.638 13 A CB -0.650 18.349 19.000 -0.002 0.000 0.823 13 A HN 0.526 nan 8.150 nan 0.000 0.451 14 R N -0.849 119.671 120.500 0.034 0.000 2.285 14 R HA 0.039 4.379 4.340 -0.001 0.000 0.213 14 R C 1.722 178.054 176.300 0.053 0.000 1.068 14 R CA 0.964 57.085 56.100 0.035 0.000 1.004 14 R CB -0.318 29.989 30.300 0.011 0.000 0.873 14 R HN 0.540 nan 8.270 nan 0.000 0.467 15 A N -0.557 122.307 122.820 0.073 0.000 2.343 15 A HA 0.009 4.329 4.320 -0.001 0.000 0.223 15 A C 1.525 179.187 177.584 0.129 0.000 1.214 15 A CA -0.400 51.679 52.037 0.070 0.000 0.900 15 A CB -0.152 18.870 19.000 0.036 0.000 0.942 15 A HN 0.304 nan 8.150 nan 0.000 0.507 16 Y N 1.433 121.770 120.300 0.063 0.000 2.128 16 Y HA -0.259 4.291 4.550 -0.001 0.000 0.284 16 Y C 1.740 177.729 175.900 0.149 0.000 1.154 16 Y CA 2.297 60.481 58.100 0.140 0.000 1.149 16 Y CB 0.061 38.601 38.460 0.132 0.000 0.976 16 Y HN 0.348 nan 8.280 nan 0.000 0.505 17 D N -0.141 120.375 120.400 0.193 0.000 2.117 17 D HA -0.110 4.530 4.640 -0.001 0.000 0.197 17 D C 1.311 177.624 176.300 0.021 0.000 0.987 17 D CA 1.223 55.266 54.000 0.072 0.000 0.829 17 D CB -0.531 40.310 40.800 0.069 0.000 0.961 17 D HN 0.234 nan 8.370 nan 0.000 0.460 21 E N 2.376 122.604 120.200 0.048 0.000 1.979 21 E HA 0.237 4.587 4.350 -0.001 0.000 0.285 21 E C 0.192 176.824 176.600 0.054 0.000 1.188 21 E CA -0.031 56.410 56.400 0.070 0.000 1.214 21 E CB 0.233 29.954 29.700 0.034 0.000 1.210 21 E HN 0.293 nan 8.360 nan 0.000 0.477 22 T N -2.116 112.497 114.554 0.098 0.000 2.916 22 T HA 0.327 4.676 4.350 -0.001 0.000 0.292 22 T C -2.218 172.504 174.700 0.036 0.000 1.064 22 T CA -2.434 59.706 62.100 0.067 0.000 1.011 22 T CB 1.963 70.891 68.868 0.101 0.000 1.152 22 T HN -0.195 nan 8.240 nan 0.000 0.510 23 P HA -0.133 nan 4.420 nan 0.000 0.216 23 P C 1.519 178.737 177.300 -0.138 0.000 1.157 23 P CA 1.284 64.350 63.100 -0.056 0.000 0.880 23 P CB 0.115 31.784 31.700 -0.050 0.000 0.791 24 K N -1.534 118.739 120.400 -0.212 0.000 2.063 24 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 24 K C 1.910 178.014 176.600 -0.826 0.000 1.048 24 K CA 1.653 57.624 56.287 -0.527 0.000 0.928 24 K CB -0.568 31.572 32.500 -0.600 0.000 0.713 24 K HN 0.126 nan 8.250 nan 0.000 0.442 25 W N 1.029 122.075 121.300 -0.424 0.000 2.476 25 W HA 0.050 4.709 4.660 -0.001 0.000 0.281 25 W C 2.013 178.246 176.519 -0.477 0.000 1.230 25 W CA 0.454 57.519 57.345 -0.467 0.000 1.287 25 W CB 0.234 29.548 29.460 -0.244 0.000 1.108 25 W HN 0.026 nan 8.180 nan 0.000 0.567 26 K N 0.066 120.448 120.400 -0.030 0.000 2.063 26 K HA -0.219 4.101 4.320 -0.001 0.000 0.208 26 K C 1.897 178.487 176.600 -0.016 0.000 1.048 26 K CA 1.563 57.864 56.287 0.025 0.000 0.928 26 K CB -0.740 31.773 32.500 0.022 0.000 0.713 26 K HN 0.082 nan 8.250 nan 0.000 0.442 27 L N 0.318 121.487 121.223 -0.090 0.000 2.017 27 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 27 L C 2.043 178.981 176.870 0.114 0.000 1.073 27 L CA 1.743 56.573 54.840 -0.018 0.000 0.745 27 L CB -0.533 41.488 42.059 -0.064 0.000 0.894 27 L HN 0.145 nan 8.230 nan 0.000 0.432 28 Y N -0.198 120.008 120.300 -0.158 0.000 2.274 28 Y HA -0.202 4.347 4.550 -0.000 0.000 0.290 28 Y C 2.711 178.621 175.900 0.016 0.000 1.145 28 Y CA 1.422 59.430 58.100 -0.154 0.000 1.203 28 Y CB -1.385 36.864 38.460 -0.352 0.000 0.984 28 Y HN 0.494 nan 8.280 nan 0.000 0.533 29 H N -1.074 118.183 119.070 0.311 0.000 2.395 29 H HA -0.060 4.496 4.556 -0.001 0.000 0.299 29 H C 2.465 177.908 175.328 0.190 0.000 1.070 29 H CA 0.864 57.114 56.048 0.337 0.000 1.356 29 H CB 0.105 30.002 29.762 0.225 0.000 1.401 29 H HN 0.101 nan 8.280 nan 0.000 0.524 30 R N 0.876 121.480 120.500 0.174 0.000 2.096 30 R HA -0.122 4.218 4.340 -0.001 0.000 0.235 30 R C 2.041 178.357 176.300 0.027 0.000 1.127 30 R CA 0.966 57.068 56.100 0.002 0.000 0.968 30 R CB -0.146 30.019 30.300 -0.225 0.000 0.861 30 R HN 0.283 nan 8.270 nan 0.000 0.440 31 L N 0.184 121.431 121.223 0.040 0.000 1.994 31 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 31 L C 2.407 178.710 176.870 -0.945 0.000 1.071 31 L CA 1.425 56.063 54.840 -0.336 0.000 0.745 31 L CB -0.322 41.514 42.059 -0.371 0.000 0.892 31 L HN 0.230 nan 8.230 nan 0.000 0.431 32 I N -0.535 119.674 120.570 -0.602 0.000 2.252 32 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 32 I C 2.584 178.332 176.117 -0.614 0.000 1.102 32 I CA 1.369 62.261 61.300 -0.679 0.000 1.385 32 I CB -0.717 37.013 38.000 -0.450 0.000 1.064 32 I HN 0.271 nan 8.210 nan 0.000 0.414 33 G N 0.373 108.928 108.800 -0.409 0.000 2.440 33 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.218 33 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.218 33 G C 1.807 176.692 174.900 -0.026 0.000 1.154 33 G CA 1.232 46.132 45.100 -0.333 0.000 0.767 33 G HN 0.510 nan 8.290 nan 0.000 0.552 34 S N 0.424 116.104 115.700 -0.034 0.000 2.382 34 S HA -0.058 4.412 4.470 -0.001 0.000 0.228 34 S C 2.121 176.828 174.600 0.178 0.000 1.027 34 S CA 1.289 59.551 58.200 0.104 0.000 0.991 34 S CB -0.493 62.819 63.200 0.187 0.000 0.823 34 S HN 0.148 nan 8.310 nan 0.000 0.469 35 F N 2.081 121.992 119.950 -0.064 0.000 2.186 35 F HA 0.204 4.731 4.527 -0.000 0.000 0.299 35 F C 2.234 178.117 175.800 0.138 0.000 1.090 35 F CA -0.276 57.692 58.000 -0.054 0.000 1.307 35 F CB -1.259 37.468 39.000 -0.456 0.000 1.019 35 F HN 0.195 nan 8.300 nan 0.000 0.489 36 L N -0.237 121.113 121.223 0.211 0.000 2.046 36 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 36 L C 2.303 179.325 176.870 0.253 0.000 1.077 36 L CA 1.491 56.446 54.840 0.191 0.000 0.747 36 L CB -0.680 41.395 42.059 0.028 0.000 0.896 36 L HN 0.169 nan 8.230 nan 0.000 0.432 37 E N -0.248 120.107 120.200 0.258 0.000 2.106 37 E HA -0.255 4.094 4.350 -0.001 0.000 0.192 37 E C 2.035 178.735 176.600 0.166 0.000 0.984 37 E CA 1.002 57.541 56.400 0.233 0.000 0.806 37 E CB 0.028 29.865 29.700 0.229 0.000 0.750 37 E HN 0.467 nan 8.360 nan 0.000 0.458 38 E N 0.064 120.345 120.200 0.137 0.000 2.051 38 E HA -0.201 4.149 4.350 -0.001 0.000 0.192 38 E C 1.388 177.913 176.600 -0.126 0.000 0.991 38 E CA 1.123 57.511 56.400 -0.020 0.000 0.799 38 E CB 0.021 29.675 29.700 -0.077 0.000 0.748 38 E HN 0.303 nan 8.360 nan 0.000 0.449 39 Y N -0.235 120.148 120.300 0.139 0.000 2.503 39 Y HA 0.201 4.750 4.550 -0.001 0.000 0.278 39 Y C 0.621 176.602 175.900 0.134 0.000 1.111 39 Y CA 0.347 58.521 58.100 0.122 0.000 1.270 39 Y CB 0.623 39.158 38.460 0.124 0.000 1.063 39 Y HN -0.041 nan 8.280 nan 0.000 0.548 40 L N 1.145 122.545 121.223 0.296 0.000 2.504 40 L HA 0.258 4.598 4.340 -0.001 0.000 0.249 40 L C 0.854 177.912 176.870 0.313 0.000 1.120 40 L CA -0.183 54.849 54.840 0.320 0.000 0.997 40 L CB 0.614 42.883 42.059 0.352 0.000 1.349 40 L HN 0.023 nan 8.230 nan 0.000 0.439 41 K N 0.548 121.067 120.400 0.199 0.000 2.365 41 K HA 0.037 4.356 4.320 -0.001 0.000 0.199 41 K C -0.062 176.606 176.600 0.114 0.000 1.045 41 K CA 0.616 56.987 56.287 0.140 0.000 0.962 41 K CB 0.035 32.581 32.500 0.078 0.000 0.759 41 K HN 0.481 nan 8.250 nan 0.000 0.469 42 N N 0.070 118.829 118.700 0.099 0.000 2.229 42 N HA 0.243 4.982 4.740 -0.001 0.000 0.298 42 N C -2.969 172.348 175.510 -0.321 0.000 1.114 42 N CA -1.811 51.206 53.050 -0.054 0.000 0.776 42 N CB 1.777 40.235 38.487 -0.049 0.000 1.501 42 N HN -0.258 nan 8.380 nan 0.000 0.474 43 P HA 0.088 nan 4.420 nan 0.000 0.264 43 P C -0.487 176.475 177.300 -0.564 0.000 1.193 43 P CA -0.267 62.062 63.100 -1.285 0.000 0.763 43 P CB 0.193 31.431 31.700 -0.770 0.000 0.810 44 C N 1.868 120.935 119.300 -0.388 0.000 3.213 44 C HA 0.602 5.062 4.460 -0.001 0.000 0.378 44 C C -0.884 174.194 174.990 0.147 0.000 2.095 44 C CA -1.116 57.888 59.018 -0.023 0.000 1.161 44 C CB 1.266 29.050 27.740 0.073 0.000 2.466 44 C HN 0.399 nan 8.230 nan 0.000 0.426 45 R N 0.525 121.129 120.500 0.174 0.000 2.229 45 R HA 0.715 5.055 4.340 -0.001 0.000 0.332 45 R C -1.236 175.291 176.300 0.378 0.000 0.989 45 R CA -0.184 56.055 56.100 0.232 0.000 0.842 45 R CB 1.560 31.921 30.300 0.102 0.000 1.119 45 R HN 0.601 nan 8.270 nan 0.000 0.456 46 V N 4.518 124.647 119.914 0.359 0.000 2.555 46 V HA 0.341 4.461 4.120 -0.001 0.000 0.302 46 V C -0.698 175.342 176.094 -0.090 0.000 1.038 46 V CA -1.014 61.388 62.300 0.169 0.000 0.887 46 V CB 1.947 33.837 31.823 0.111 0.000 0.991 46 V HN 0.484 nan 8.190 nan 0.000 0.434 47 L N 3.396 124.269 121.223 -0.585 0.000 2.272 47 L HA 0.585 4.925 4.340 -0.001 0.000 0.289 47 L C -0.284 176.333 176.870 -0.421 0.000 1.032 47 L CA 0.102 54.425 54.840 -0.861 0.000 0.810 47 L CB 1.187 42.318 42.059 -1.546 0.000 1.205 47 L HN 0.674 nan 8.230 nan 0.000 0.422 48 D N 4.682 124.922 120.400 -0.268 0.000 2.468 48 D HA 0.174 4.813 4.640 -0.001 0.000 0.218 48 D C -0.863 175.339 176.300 -0.163 0.000 1.155 48 D CA -0.245 53.657 54.000 -0.162 0.000 0.924 48 D CB 0.284 41.043 40.800 -0.069 0.000 1.029 48 D HN 0.448 nan 8.370 nan 0.000 0.515 49 L N 3.065 124.175 121.223 -0.188 0.000 2.281 49 L HA 0.491 4.830 4.340 -0.001 0.000 0.285 49 L C 1.191 177.984 176.870 -0.128 0.000 1.074 49 L CA 0.399 55.141 54.840 -0.162 0.000 0.817 49 L CB 0.956 42.903 42.059 -0.187 0.000 1.168 49 L HN 0.548 nan 8.230 nan 0.000 0.434 50 G N 3.402 112.141 108.800 -0.103 0.000 2.273 50 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.280 50 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.280 50 G C 0.795 175.621 174.900 -0.124 0.000 1.047 50 G CA 0.406 45.444 45.100 -0.104 0.000 0.869 50 G HN 1.284 nan 8.290 nan 0.000 0.502 51 G N -0.619 108.117 108.800 -0.107 0.000 2.776 51 G HA2 0.453 4.412 3.960 -0.001 0.000 0.209 51 G HA3 0.453 4.412 3.960 -0.001 0.000 0.209 51 G C 1.835 176.656 174.900 -0.132 0.000 1.145 51 G CA 1.432 46.482 45.100 -0.083 0.000 0.791 51 G HN 2.062 nan 8.290 nan 0.000 0.530 52 G N 0.220 108.899 108.800 -0.201 0.000 2.596 52 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.304 52 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.304 52 G C 1.423 176.184 174.900 -0.231 0.000 1.189 52 G CA 1.836 46.748 45.100 -0.312 0.000 0.986 52 G HN 1.234 nan 8.290 nan 0.000 0.548 53 T N -0.976 113.428 114.554 -0.250 0.000 3.169 53 T HA 0.459 4.808 4.350 -0.001 0.000 0.250 53 T C 2.176 176.812 174.700 -0.107 0.000 1.111 53 T CA 1.435 63.452 62.100 -0.138 0.000 1.010 53 T CB 0.032 68.856 68.868 -0.073 0.000 0.984 53 T HN 2.746 nan 8.240 nan 0.000 0.537 54 G N 1.860 110.589 108.800 -0.118 0.000 2.137 54 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.237 54 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.237 54 G C 0.685 175.505 174.900 -0.134 0.000 1.002 54 G CA 0.584 45.631 45.100 -0.089 0.000 0.702 54 G HN 0.682 nan 8.290 nan 0.000 0.515 55 K N -0.228 120.018 120.400 -0.256 0.000 2.034 55 K HA -0.124 4.195 4.320 -0.001 0.000 0.214 55 K C 1.951 178.235 176.600 -0.527 0.000 1.051 55 K CA 2.668 58.652 56.287 -0.505 0.000 0.931 55 K CB -0.518 31.491 32.500 -0.819 0.000 0.715 55 K HN 0.646 nan 8.250 nan 0.000 0.446 56 W N 0.107 121.351 121.300 -0.093 0.000 2.576 56 W HA 0.155 4.815 4.660 -0.000 0.000 0.270 56 W C 2.321 178.839 176.519 -0.000 0.000 1.255 56 W CA 0.384 57.686 57.345 -0.071 0.000 1.314 56 W CB -0.175 29.199 29.460 -0.144 0.000 1.101 56 W HN -0.029 nan 8.180 nan 0.000 0.595 57 S N 1.265 117.047 115.700 0.136 0.000 2.359 57 S HA -0.196 4.273 4.470 -0.001 0.000 0.224 57 S C 1.800 176.450 174.600 0.084 0.000 1.035 57 S CA 1.346 59.596 58.200 0.084 0.000 1.018 57 S CB -0.643 62.578 63.200 0.033 0.000 0.876 57 S HN 0.200 nan 8.310 nan 0.000 0.448 58 L N -0.185 121.068 121.223 0.050 0.000 2.056 58 L HA -0.069 4.271 4.340 -0.001 0.000 0.207 58 L C 2.212 179.133 176.870 0.086 0.000 1.078 58 L CA 1.193 56.057 54.840 0.039 0.000 0.749 58 L CB -0.526 41.525 42.059 -0.012 0.000 0.901 58 L HN 0.265 nan 8.230 nan 0.000 0.433 59 F N 0.814 120.739 119.950 -0.041 0.000 2.091 59 F HA -0.278 4.249 4.527 -0.001 0.000 0.299 59 F C 2.197 178.014 175.800 0.029 0.000 1.103 59 F CA 1.711 59.718 58.000 0.013 0.000 1.228 59 F CB -0.107 38.960 39.000 0.112 0.000 0.984 59 F HN -0.116 nan 8.300 nan 0.000 0.477 60 L N -0.346 120.968 121.223 0.152 0.000 2.072 60 L HA -0.198 4.141 4.340 -0.001 0.000 0.205 60 L C 2.516 179.444 176.870 0.096 0.000 1.079 60 L CA 1.233 56.036 54.840 -0.061 0.000 0.752 60 L CB -0.928 41.019 42.059 -0.186 0.000 0.906 60 L HN 0.218 nan 8.230 nan 0.000 0.436 61 Q N 0.262 120.119 119.800 0.094 0.000 2.096 61 Q HA -0.251 4.089 4.340 -0.001 0.000 0.204 61 Q C 2.019 178.060 176.000 0.068 0.000 0.982 61 Q CA 2.004 57.867 55.803 0.099 0.000 0.850 61 Q CB -0.151 28.626 28.738 0.064 0.000 0.901 61 Q HN 0.626 nan 8.270 nan 0.000 0.422 62 E N 0.395 120.603 120.200 0.014 0.000 2.418 62 E HA -0.144 4.205 4.350 -0.001 0.000 0.197 62 E C 1.162 177.749 176.600 -0.022 0.000 1.026 62 E CA 0.528 56.917 56.400 -0.018 0.000 0.862 62 E CB 0.013 29.683 29.700 -0.050 0.000 0.799 62 E HN 0.212 nan 8.360 nan 0.000 0.518 63 R N -0.056 120.450 120.500 0.011 0.000 2.388 63 R HA 0.162 4.502 4.340 -0.001 0.000 0.247 63 R C 0.683 177.100 176.300 0.195 0.000 0.931 63 R CA 0.446 56.599 56.100 0.089 0.000 1.082 63 R CB 0.722 31.075 30.300 0.088 0.000 1.135 63 R HN 0.364 nan 8.270 nan 0.000 0.525 64 G N 0.230 109.122 108.800 0.152 0.000 2.141 64 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.231 64 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.231 64 G C -0.042 174.872 174.900 0.022 0.000 0.984 64 G CA -0.461 44.670 45.100 0.051 0.000 0.660 64 G HN 0.163 nan 8.290 nan 0.000 0.525 65 F N 0.748 120.708 119.950 0.017 0.000 2.380 65 F HA 0.559 5.086 4.527 -0.001 0.000 0.325 65 F C 0.971 176.797 175.800 0.043 0.000 1.136 65 F CA -0.543 57.480 58.000 0.040 0.000 1.171 65 F CB 0.918 39.955 39.000 0.061 0.000 1.230 65 F HN 0.099 nan 8.300 nan 0.000 0.554 66 E N 1.928 122.263 120.200 0.225 0.000 2.081 66 E HA 0.521 4.870 4.350 -0.001 0.000 0.281 66 E C -1.616 175.111 176.600 0.211 0.000 0.986 66 E CA -0.541 55.957 56.400 0.165 0.000 0.796 66 E CB 0.772 30.533 29.700 0.100 0.000 1.085 66 E HN 0.453 nan 8.360 nan 0.000 0.398 67 V N 1.709 121.726 119.914 0.172 0.000 2.656 67 V HA 0.620 4.740 4.120 -0.001 0.000 0.307 67 V C -0.467 175.694 176.094 0.111 0.000 1.051 67 V CA -0.998 61.386 62.300 0.140 0.000 0.893 67 V CB 1.666 33.550 31.823 0.101 0.000 0.999 67 V HN 0.335 nan 8.190 nan 0.000 0.426 68 V N 5.065 125.028 119.914 0.081 0.000 2.448 68 V HA 0.489 4.608 4.120 -0.001 0.000 0.295 68 V C -0.203 175.875 176.094 -0.028 0.000 1.025 68 V CA -0.512 61.825 62.300 0.060 0.000 0.859 68 V CB 1.709 33.598 31.823 0.110 0.000 0.988 68 V HN 0.912 nan 8.190 nan 0.000 0.431 69 L N 6.017 127.247 121.223 0.012 0.000 2.292 69 L HA 0.702 5.041 4.340 -0.001 0.000 0.284 69 L C -0.864 176.015 176.870 0.015 0.000 1.065 69 L CA -0.172 54.659 54.840 -0.015 0.000 0.806 69 L CB 1.352 43.404 42.059 -0.012 0.000 1.175 69 L HN 0.498 nan 8.230 nan 0.000 0.431 70 V N 4.212 124.117 119.914 -0.014 0.000 2.656 70 V HA 0.606 4.726 4.120 -0.001 0.000 0.307 70 V C -0.780 175.292 176.094 -0.038 0.000 1.051 70 V CA -0.694 61.619 62.300 0.021 0.000 0.893 70 V CB 1.808 33.678 31.823 0.078 0.000 0.999 70 V HN 0.763 nan 8.190 nan 0.000 0.426 71 D N 4.318 124.688 120.400 -0.049 0.000 2.836 71 D HA 0.299 4.939 4.640 -0.001 0.000 0.215 71 D C -2.419 173.818 176.300 -0.105 0.000 1.255 71 D CA -0.992 52.960 54.000 -0.080 0.000 0.822 71 D CB 3.735 44.480 40.800 -0.092 0.000 1.656 71 D HN 0.280 nan 8.370 nan 0.000 0.511 72 P HA -0.012 nan 4.420 nan 0.000 0.233 72 P C 0.505 177.702 177.300 -0.170 0.000 1.167 72 P CA 0.250 63.179 63.100 -0.285 0.000 0.770 72 P CB 0.335 31.681 31.700 -0.589 0.000 0.837 73 S N 0.283 115.970 115.700 -0.022 0.000 2.416 73 S HA 0.189 4.659 4.470 -0.001 0.000 0.287 73 S C 1.193 175.792 174.600 -0.002 0.000 1.139 73 S CA -0.558 57.675 58.200 0.056 0.000 1.058 73 S CB 0.278 63.534 63.200 0.092 0.000 0.967 73 S HN -0.087 nan 8.310 nan 0.000 0.495 74 K N 2.703 123.104 120.400 0.002 0.000 2.103 74 K HA -0.043 4.276 4.320 -0.001 0.000 0.207 74 K C 0.907 177.500 176.600 -0.013 0.000 1.048 74 K CA 0.969 57.249 56.287 -0.012 0.000 0.930 74 K CB 0.002 32.499 32.500 -0.005 0.000 0.716 74 K HN 0.612 nan 8.250 nan 0.000 0.444 78 E N 1.350 121.534 120.200 -0.025 0.000 2.106 78 E HA -0.099 4.251 4.350 -0.001 0.000 0.192 78 E C 1.885 178.474 176.600 -0.018 0.000 0.984 78 E CA 1.898 58.287 56.400 -0.018 0.000 0.806 78 E CB 0.028 29.720 29.700 -0.014 0.000 0.750 78 E HN 0.272 nan 8.360 nan 0.000 0.458 79 V N 0.772 120.673 119.914 -0.023 0.000 2.358 79 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 79 V C 2.370 178.448 176.094 -0.026 0.000 1.047 79 V CA 1.762 64.049 62.300 -0.020 0.000 1.035 79 V CB -0.986 30.826 31.823 -0.018 0.000 0.658 79 V HN 0.439 nan 8.190 nan 0.000 0.452 80 A N -0.218 122.579 122.820 -0.038 0.000 1.883 80 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 80 A C 2.391 179.962 177.584 -0.022 0.000 1.186 80 A CA 2.015 54.029 52.037 -0.038 0.000 0.624 80 A CB -0.567 18.405 19.000 -0.047 0.000 0.822 80 A HN 0.467 nan 8.150 nan 0.000 0.444 81 R N -0.528 119.962 120.500 -0.016 0.000 2.094 81 R HA -0.184 4.156 4.340 -0.001 0.000 0.239 81 R C 2.187 178.482 176.300 -0.008 0.000 1.137 81 R CA 1.897 57.992 56.100 -0.008 0.000 0.943 81 R CB -0.378 29.918 30.300 -0.006 0.000 0.850 81 R HN 0.708 nan 8.270 nan 0.000 0.433 82 E N 0.219 120.414 120.200 -0.010 0.000 2.160 82 E HA -0.199 4.151 4.350 -0.001 0.000 0.195 82 E C 1.722 178.316 176.600 -0.009 0.000 0.991 82 E CA 1.226 57.621 56.400 -0.008 0.000 0.810 82 E CB 0.069 29.764 29.700 -0.007 0.000 0.742 82 E HN 0.275 nan 8.360 nan 0.000 0.466 83 K N -0.928 119.464 120.400 -0.013 0.000 2.432 83 K HA 0.024 4.344 4.320 -0.001 0.000 0.196 83 K C 0.940 177.532 176.600 -0.014 0.000 1.038 83 K CA 0.561 56.838 56.287 -0.017 0.000 0.986 83 K CB 0.554 33.039 32.500 -0.026 0.000 0.782 83 K HN 0.242 nan 8.250 nan 0.000 0.485 84 G N 0.762 109.557 108.800 -0.009 0.000 2.143 84 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.175 84 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.175 84 G C -0.153 174.749 174.900 0.003 0.000 1.004 84 G CA -0.478 44.620 45.100 -0.003 0.000 0.671 84 G HN 0.052 nan 8.290 nan 0.000 0.512 85 V N 1.121 121.035 119.914 0.000 0.000 2.470 85 V HA 0.222 4.341 4.120 -0.001 0.000 0.276 85 V C 1.634 177.738 176.094 0.017 0.000 1.040 85 V CA 0.751 63.056 62.300 0.009 0.000 1.008 85 V CB 1.302 33.126 31.823 0.000 0.000 0.990 85 V HN 0.406 nan 8.190 nan 0.000 0.477 86 K N 2.667 123.084 120.400 0.028 0.000 2.116 86 K HA 0.080 4.400 4.320 -0.001 0.000 0.203 86 K C 0.263 176.887 176.600 0.039 0.000 1.052 86 K CA 0.722 57.028 56.287 0.031 0.000 0.952 86 K CB 0.133 32.655 32.500 0.036 0.000 0.729 86 K HN 0.581 nan 8.250 nan 0.000 0.446 87 N N 1.100 119.830 118.700 0.050 0.000 2.483 87 N HA 0.167 4.906 4.740 -0.001 0.000 0.267 87 N C -1.188 174.363 175.510 0.068 0.000 0.998 87 N CA -0.308 52.784 53.050 0.069 0.000 0.918 87 N CB 2.129 40.674 38.487 0.097 0.000 1.215 87 N HN -0.119 nan 8.380 nan 0.000 0.500 88 V N -0.416 119.534 119.914 0.060 0.000 2.709 88 V HA 0.813 4.933 4.120 -0.001 0.000 0.308 88 V C -0.534 175.594 176.094 0.056 0.000 1.062 88 V CA -0.703 61.626 62.300 0.048 0.000 0.901 88 V CB 1.937 33.770 31.823 0.016 0.000 1.003 88 V HN 0.164 nan 8.190 nan 0.000 0.425 89 V N 3.076 123.029 119.914 0.065 0.000 2.760 89 V HA 0.496 4.616 4.120 -0.001 0.000 0.309 89 V C -0.332 175.764 176.094 0.003 0.000 1.077 89 V CA -0.455 61.873 62.300 0.046 0.000 0.910 89 V CB 1.926 33.823 31.823 0.124 0.000 1.008 89 V HN 1.091 nan 8.190 nan 0.000 0.424 90 E N 2.927 123.103 120.200 -0.040 0.000 2.044 90 E HA 0.660 5.010 4.350 -0.001 0.000 0.282 90 E C -0.403 176.135 176.600 -0.103 0.000 1.031 90 E CA -0.017 56.338 56.400 -0.075 0.000 0.824 90 E CB 0.912 30.563 29.700 -0.082 0.000 1.076 90 E HN 0.922 nan 8.360 nan 0.000 0.395 91 A N 4.414 127.168 122.820 -0.109 0.000 2.601 91 A HA 0.469 4.789 4.320 -0.001 0.000 0.291 91 A C -1.321 176.168 177.584 -0.159 0.000 1.075 91 A CA -0.939 51.019 52.037 -0.133 0.000 0.671 91 A CB 1.267 20.219 19.000 -0.079 0.000 1.277 91 A HN 0.523 nan 8.150 nan 0.000 0.417 92 K N 0.440 120.728 120.400 -0.186 0.000 2.098 92 K HA 0.587 4.906 4.320 -0.001 0.000 0.258 92 K C 1.134 177.690 176.600 -0.073 0.000 0.973 92 K CA 0.041 56.225 56.287 -0.171 0.000 0.898 92 K CB 1.675 34.034 32.500 -0.236 0.000 1.057 92 K HN 0.794 nan 8.250 nan 0.000 0.447 93 A N 2.097 124.888 122.820 -0.048 0.000 1.978 93 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 93 A C 1.520 179.098 177.584 -0.010 0.000 1.170 93 A CA 1.610 53.628 52.037 -0.031 0.000 0.636 93 A CB -0.409 18.558 19.000 -0.054 0.000 0.810 93 A HN 0.834 nan 8.150 nan 0.000 0.448 94 E N -0.512 119.685 120.200 -0.005 0.000 2.409 94 E HA -0.025 4.325 4.350 -0.001 0.000 0.198 94 E C -0.178 176.429 176.600 0.013 0.000 1.024 94 E CA 0.986 57.395 56.400 0.015 0.000 0.861 94 E CB 0.124 29.840 29.700 0.026 0.000 0.788 94 E HN 0.512 nan 8.360 nan 0.000 0.521 95 D N -0.281 120.117 120.400 -0.003 0.000 2.445 95 D HA 0.132 4.772 4.640 -0.001 0.000 0.236 95 D C -1.420 174.878 176.300 -0.004 0.000 1.315 95 D CA -0.206 53.793 54.000 -0.003 0.000 0.924 95 D CB 0.103 40.889 40.800 -0.023 0.000 1.447 95 D HN -0.079 nan 8.370 nan 0.000 0.532 96 L N 3.800 125.050 121.223 0.045 0.000 2.276 96 L HA 0.473 4.813 4.340 -0.001 0.000 0.286 96 L C -1.493 175.390 176.870 0.022 0.000 1.061 96 L CA -1.494 53.407 54.840 0.100 0.000 0.807 96 L CB 1.653 43.862 42.059 0.251 0.000 1.177 96 L HN 0.222 nan 8.230 nan 0.000 0.429 97 P HA 0.201 nan 4.420 nan 0.000 0.220 97 P C -0.895 176.114 177.300 -0.485 0.000 1.793 97 P CA -0.013 62.908 63.100 -0.297 0.000 0.917 97 P CB -0.231 31.258 31.700 -0.352 0.000 1.755 98 F N 1.870 121.861 119.950 0.068 0.000 2.561 98 F HA 0.507 5.033 4.527 -0.001 0.000 0.321 98 F C -1.675 174.165 175.800 0.065 0.000 1.065 98 F CA -2.556 55.503 58.000 0.098 0.000 0.934 98 F CB 1.051 40.191 39.000 0.234 0.000 1.215 98 F HN -0.097 nan 8.300 nan 0.000 0.471 99 P HA 0.192 nan 4.420 nan 0.000 0.274 99 P C -0.755 176.617 177.300 0.119 0.000 1.246 99 P CA -0.385 62.784 63.100 0.115 0.000 0.795 99 P CB 0.784 32.517 31.700 0.056 0.000 1.006 100 S N -0.404 115.343 115.700 0.078 0.000 2.579 100 S HA 0.384 4.854 4.470 -0.001 0.000 0.275 100 S C 1.235 175.859 174.600 0.040 0.000 1.345 100 S CA 0.689 58.932 58.200 0.071 0.000 1.031 100 S CB -0.251 62.978 63.200 0.047 0.000 0.892 100 S HN 0.943 nan 8.310 nan 0.000 0.529 101 G N 0.768 109.597 108.800 0.048 0.000 2.273 101 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.280 101 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.280 101 G C 0.506 175.387 174.900 -0.031 0.000 1.047 101 G CA 0.282 45.395 45.100 0.021 0.000 0.869 101 G HN 1.043 nan 8.290 nan 0.000 0.502 102 A N -1.389 121.383 122.820 -0.080 0.000 2.252 102 A HA 0.737 5.057 4.320 -0.001 0.000 0.213 102 A C 0.431 177.651 177.584 -0.607 0.000 1.188 102 A CA 0.494 52.322 52.037 -0.349 0.000 0.863 102 A CB 0.423 19.137 19.000 -0.477 0.000 0.893 102 A HN 0.597 nan 8.150 nan 0.000 0.495 103 F N -1.376 118.565 119.950 -0.015 0.000 2.563 103 F HA 0.520 5.046 4.527 -0.001 0.000 0.316 103 F C 0.872 176.680 175.800 0.013 0.000 1.076 103 F CA -0.726 57.264 58.000 -0.017 0.000 0.921 103 F CB 1.902 40.868 39.000 -0.056 0.000 1.209 103 F HN -0.084 nan 8.300 nan 0.000 0.462 104 E N 1.251 121.585 120.200 0.224 0.000 2.230 104 E HA 0.298 4.648 4.350 -0.001 0.000 0.192 104 E C -0.072 176.623 176.600 0.159 0.000 0.987 104 E CA 0.573 57.070 56.400 0.161 0.000 0.841 104 E CB 0.337 30.122 29.700 0.142 0.000 0.783 104 E HN 0.554 nan 8.360 nan 0.000 0.481 105 A N -0.492 122.428 122.820 0.166 0.000 2.572 105 A HA 0.641 4.961 4.320 -0.001 0.000 0.295 105 A C -1.386 176.180 177.584 -0.030 0.000 1.072 105 A CA -0.682 51.402 52.037 0.078 0.000 0.691 105 A CB 1.709 20.754 19.000 0.075 0.000 1.291 105 A HN -0.064 nan 8.150 nan 0.000 0.404 106 V N 1.988 121.846 119.914 -0.094 0.000 2.588 106 V HA 0.459 4.579 4.120 -0.001 0.000 0.304 106 V C -0.556 175.411 176.094 -0.211 0.000 1.042 106 V CA -0.360 61.816 62.300 -0.206 0.000 0.877 106 V CB 1.525 33.241 31.823 -0.180 0.000 0.996 106 V HN 0.742 nan 8.190 nan 0.000 0.425 107 L N 3.992 125.075 121.223 -0.232 0.000 2.295 107 L HA 0.803 5.143 4.340 -0.001 0.000 0.285 107 L C 0.309 177.026 176.870 -0.255 0.000 1.035 107 L CA -0.487 54.204 54.840 -0.248 0.000 0.806 107 L CB 1.675 43.608 42.059 -0.209 0.000 1.214 107 L HN 0.745 nan 8.230 nan 0.000 0.426 108 A N 5.687 128.322 122.820 -0.308 0.000 3.030 108 A HA 0.612 4.932 4.320 -0.001 0.000 0.335 108 A C -0.494 176.914 177.584 -0.294 0.000 1.089 108 A CA -0.381 51.487 52.037 -0.281 0.000 0.807 108 A CB 0.201 19.019 19.000 -0.304 0.000 1.099 108 A HN 0.622 nan 8.150 nan 0.000 0.474 109 L N 0.087 121.176 121.223 -0.222 0.000 2.400 109 L HA 0.706 5.046 4.340 -0.001 0.000 0.264 109 L C 1.459 178.289 176.870 -0.067 0.000 1.061 109 L CA -0.091 54.641 54.840 -0.180 0.000 0.799 109 L CB 1.081 42.994 42.059 -0.243 0.000 1.240 109 L HN 0.879 nan 8.230 nan 0.000 0.461 110 G N 0.384 109.186 108.800 0.003 0.000 2.249 110 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.273 110 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.273 110 G C 0.206 175.099 174.900 -0.012 0.000 1.036 110 G CA 0.327 45.457 45.100 0.049 0.000 0.824 110 G HN 0.874 nan 8.290 nan 0.000 0.504 111 D N -3.222 117.106 120.400 -0.120 0.000 3.090 111 D HA -0.222 4.417 4.640 -0.001 0.000 0.215 111 D C 1.717 177.654 176.300 -0.605 0.000 1.140 111 D CA 1.032 54.867 54.000 -0.274 0.000 0.937 111 D CB -1.641 39.075 40.800 -0.141 0.000 1.108 111 D HN 0.624 nan 8.370 nan 0.000 0.420 112 V N 0.453 120.160 119.914 -0.346 0.000 2.278 112 V HA -0.280 3.840 4.120 -0.001 0.000 0.251 112 V C 2.701 178.706 176.094 -0.150 0.000 1.062 112 V CA 2.216 64.390 62.300 -0.210 0.000 1.038 112 V CB -0.338 31.408 31.823 -0.128 0.000 0.646 112 V HN 0.377 nan 8.190 nan 0.000 0.447 113 L N -0.474 120.659 121.223 -0.149 0.000 2.376 113 L HA -0.072 4.268 4.340 -0.001 0.000 0.219 113 L C 2.362 179.372 176.870 0.233 0.000 1.133 113 L CA 0.950 55.787 54.840 -0.005 0.000 0.816 113 L CB -0.389 41.639 42.059 -0.050 0.000 0.933 113 L HN 0.276 nan 8.230 nan 0.000 0.449 114 S N -1.184 114.594 115.700 0.130 0.000 2.481 114 S HA -0.066 4.403 4.470 -0.001 0.000 0.231 114 S C 1.354 176.225 174.600 0.451 0.000 0.996 114 S CA 0.708 59.122 58.200 0.357 0.000 0.942 114 S CB -0.066 63.271 63.200 0.229 0.000 0.768 114 S HN 0.392 nan 8.310 nan 0.000 0.520 115 Y N 0.811 121.328 120.300 0.362 0.000 2.524 115 Y HA 0.309 4.858 4.550 -0.000 0.000 0.270 115 Y C 1.144 177.218 175.900 0.290 0.000 1.094 115 Y CA -1.435 56.893 58.100 0.380 0.000 1.276 115 Y CB -1.156 37.541 38.460 0.395 0.000 1.130 115 Y HN 0.069 nan 8.280 nan 0.000 0.536 116 V N 0.332 120.461 119.914 0.359 0.000 2.720 116 V HA 0.247 4.367 4.120 -0.001 0.000 0.307 116 V C 1.064 177.297 176.094 0.232 0.000 1.071 116 V CA 0.363 62.817 62.300 0.257 0.000 1.199 116 V CB 0.556 32.455 31.823 0.127 0.000 0.900 116 V HN 0.458 nan 8.190 nan 0.000 0.494 117 E N 3.386 123.726 120.200 0.233 0.000 2.152 117 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 117 E C 1.181 177.850 176.600 0.115 0.000 0.983 117 E CA 1.308 57.818 56.400 0.183 0.000 0.818 117 E CB -0.152 29.673 29.700 0.208 0.000 0.758 117 E HN 0.901 nan 8.360 nan 0.000 0.467 118 N N -0.372 118.390 118.700 0.103 0.000 2.623 118 N HA 0.204 4.943 4.740 -0.001 0.000 0.256 118 N C 0.051 175.601 175.510 0.067 0.000 1.045 118 N CA -0.197 52.894 53.050 0.068 0.000 0.863 118 N CB 1.192 39.721 38.487 0.070 0.000 1.182 118 N HN 0.192 nan 8.380 nan 0.000 0.523 119 K N 0.937 121.374 120.400 0.061 0.000 2.148 119 K HA -0.068 4.251 4.320 -0.001 0.000 0.204 119 K C 0.480 177.241 176.600 0.269 0.000 1.050 119 K CA 0.968 57.338 56.287 0.138 0.000 0.942 119 K CB 0.393 32.983 32.500 0.150 0.000 0.724 119 K HN 0.431 nan 8.250 nan 0.000 0.446 120 D N 1.117 121.619 120.400 0.170 0.000 2.078 120 D HA -0.147 4.492 4.640 -0.001 0.000 0.193 120 D C 1.704 178.108 176.300 0.172 0.000 0.990 120 D CA 1.341 55.444 54.000 0.171 0.000 0.827 120 D CB -0.081 40.771 40.800 0.087 0.000 0.975 120 D HN 0.109 nan 8.370 nan 0.000 0.451 121 K N 0.662 121.129 120.400 0.112 0.000 2.032 121 K HA -0.106 4.214 4.320 -0.001 0.000 0.209 121 K C 2.189 178.843 176.600 0.090 0.000 1.048 121 K CA 1.278 57.620 56.287 0.091 0.000 0.927 121 K CB -0.209 32.329 32.500 0.064 0.000 0.712 121 K HN 0.046 nan 8.250 nan 0.000 0.441 122 A N 1.042 123.896 122.820 0.056 0.000 1.883 122 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 122 A C 2.007 179.569 177.584 -0.037 0.000 1.186 122 A CA 1.529 53.546 52.037 -0.033 0.000 0.624 122 A CB -0.784 18.141 19.000 -0.125 0.000 0.822 122 A HN 0.204 nan 8.150 nan 0.000 0.444 123 F N -0.006 120.011 119.950 0.112 0.000 2.146 123 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 123 F C 2.986 178.929 175.800 0.238 0.000 1.096 123 F CA 1.407 59.513 58.000 0.177 0.000 1.275 123 F CB -0.567 38.538 39.000 0.175 0.000 1.008 123 F HN 0.267 nan 8.300 nan 0.000 0.480 124 S N -0.243 115.659 115.700 0.337 0.000 2.353 124 S HA -0.194 4.276 4.470 -0.001 0.000 0.222 124 S C 2.187 176.886 174.600 0.164 0.000 1.035 124 S CA 1.512 59.840 58.200 0.213 0.000 1.025 124 S CB -0.262 63.023 63.200 0.141 0.000 0.902 124 S HN 0.278 nan 8.310 nan 0.000 0.440 125 E N 0.916 121.197 120.200 0.134 0.000 2.085 125 E HA -0.100 4.250 4.350 -0.001 0.000 0.194 125 E C 2.093 178.770 176.600 0.128 0.000 0.994 125 E CA 1.141 57.608 56.400 0.111 0.000 0.801 125 E CB -0.512 29.238 29.700 0.083 0.000 0.743 125 E HN 0.619 nan 8.360 nan 0.000 0.453 126 I N 0.615 121.269 120.570 0.140 0.000 2.163 126 I HA -0.292 3.877 4.170 -0.001 0.000 0.243 126 I C 2.833 179.092 176.117 0.237 0.000 1.085 126 I CA 1.144 62.539 61.300 0.158 0.000 1.347 126 I CB -0.265 37.827 38.000 0.152 0.000 1.044 126 I HN 0.040 nan 8.210 nan 0.000 0.408 127 R N 0.869 121.544 120.500 0.291 0.000 2.083 127 R HA -0.214 4.125 4.340 -0.001 0.000 0.237 127 R C 2.526 178.858 176.300 0.052 0.000 1.137 127 R CA 1.637 57.792 56.100 0.092 0.000 0.951 127 R CB -0.230 30.024 30.300 -0.077 0.000 0.851 127 R HN 0.246 nan 8.270 nan 0.000 0.434 128 R N 0.417 120.966 120.500 0.082 0.000 2.073 128 R HA -0.111 4.228 4.340 -0.001 0.000 0.234 128 R C 2.139 178.502 176.300 0.105 0.000 1.134 128 R CA 1.923 58.068 56.100 0.075 0.000 0.952 128 R CB -0.201 30.148 30.300 0.083 0.000 0.850 128 R HN 0.315 nan 8.270 nan 0.000 0.433 129 V N -0.779 119.227 119.914 0.154 0.000 3.217 129 V HA 0.137 4.257 4.120 -0.001 0.000 0.264 129 V C 1.016 177.256 176.094 0.242 0.000 1.135 129 V CA 0.556 62.994 62.300 0.229 0.000 1.142 129 V CB -0.447 31.573 31.823 0.328 0.000 0.754 129 V HN 0.032 nan 8.190 nan 0.000 0.484 130 L N 2.052 123.378 121.223 0.172 0.000 2.395 130 L HA 0.422 4.761 4.340 -0.001 0.000 0.269 130 L C 0.430 177.355 176.870 0.092 0.000 1.133 130 L CA -0.520 54.412 54.840 0.154 0.000 0.812 130 L CB 1.577 43.720 42.059 0.141 0.000 1.125 130 L HN 0.284 nan 8.230 nan 0.000 0.452 131 V N 0.997 120.960 119.914 0.082 0.000 3.096 131 V HA 0.252 4.371 4.120 -0.001 0.000 0.306 131 V C -2.245 173.871 176.094 0.036 0.000 1.088 131 V CA -1.764 60.563 62.300 0.045 0.000 1.129 131 V CB -0.302 31.545 31.823 0.040 0.000 1.014 131 V HN 0.576 nan 8.190 nan 0.000 0.486 132 P HA 0.131 nan 4.420 nan 0.000 0.264 132 P C -0.134 177.184 177.300 0.029 0.000 1.183 132 P CA 0.718 63.824 63.100 0.010 0.000 0.763 132 P CB 0.038 31.741 31.700 0.004 0.000 0.807 133 D N -0.444 119.976 120.400 0.033 0.000 3.077 133 D HA -0.142 4.498 4.640 -0.001 0.000 0.217 133 D C 0.821 177.170 176.300 0.082 0.000 1.162 133 D CA 1.581 55.615 54.000 0.057 0.000 0.943 133 D CB -1.665 39.166 40.800 0.052 0.000 1.122 133 D HN 0.606 nan 8.370 nan 0.000 0.413 134 G N 0.005 108.858 108.800 0.087 0.000 2.614 134 G HA2 0.418 4.378 3.960 -0.001 0.000 0.239 134 G HA3 0.418 4.378 3.960 -0.001 0.000 0.239 134 G C 0.335 175.317 174.900 0.137 0.000 1.240 134 G CA -0.402 44.766 45.100 0.113 0.000 0.842 134 G HN 0.194 nan 8.290 nan 0.000 0.584 135 L N 0.591 121.884 121.223 0.117 0.000 2.322 135 L HA 0.423 4.762 4.340 -0.001 0.000 0.279 135 L C -0.279 176.617 176.870 0.043 0.000 1.036 135 L CA -0.986 53.903 54.840 0.082 0.000 0.807 135 L CB 1.737 43.820 42.059 0.040 0.000 1.226 135 L HN 0.349 nan 8.230 nan 0.000 0.433 136 L N 4.535 125.761 121.223 0.005 0.000 2.295 136 L HA 0.580 4.919 4.340 -0.001 0.000 0.285 136 L C -0.698 175.986 176.870 -0.310 0.000 1.035 136 L CA 0.155 54.918 54.840 -0.128 0.000 0.806 136 L CB 1.079 43.057 42.059 -0.136 0.000 1.214 136 L HN 0.366 nan 8.230 nan 0.000 0.426 137 I N 5.534 125.859 120.570 -0.409 0.000 2.447 137 I HA 0.779 4.949 4.170 -0.001 0.000 0.287 137 I C -0.372 175.308 176.117 -0.728 0.000 1.023 137 I CA -0.461 60.471 61.300 -0.613 0.000 1.083 137 I CB 1.608 39.363 38.000 -0.408 0.000 1.245 137 I HN 0.824 nan 8.210 nan 0.000 0.434 138 A N 3.845 125.991 122.820 -1.125 0.000 2.594 138 A HA 0.926 5.246 4.320 -0.001 0.000 0.291 138 A C -0.617 176.403 177.584 -0.941 0.000 1.105 138 A CA -0.594 50.821 52.037 -1.038 0.000 0.694 138 A CB 2.088 20.324 19.000 -1.274 0.000 1.291 138 A HN 0.627 nan 8.150 nan 0.000 0.410 139 T N -1.441 112.800 114.554 -0.522 0.000 2.893 139 T HA 0.812 5.162 4.350 -0.001 0.000 0.291 139 T C -0.380 174.208 174.700 -0.186 0.000 1.028 139 T CA -0.139 61.813 62.100 -0.247 0.000 0.995 139 T CB 0.932 69.759 68.868 -0.069 0.000 1.051 139 T HN 2.095 nan 8.240 nan 0.000 0.470 140 V N -1.383 118.493 119.914 -0.063 0.000 3.114 140 V HA 0.651 4.770 4.120 -0.001 0.000 0.308 140 V C -1.054 175.118 176.094 0.131 0.000 1.168 140 V CA -1.244 61.015 62.300 -0.068 0.000 1.015 140 V CB 1.899 33.455 31.823 -0.444 0.000 1.050 140 V HN 0.895 nan 8.190 nan 0.000 0.433 141 D N 2.419 122.907 120.400 0.146 0.000 2.382 141 D HA 0.203 4.842 4.640 -0.001 0.000 0.240 141 D C -0.420 175.858 176.300 -0.036 0.000 1.146 141 D CA 0.522 54.535 54.000 0.023 0.000 0.897 141 D CB 0.876 41.562 40.800 -0.189 0.000 1.197 141 D HN 0.754 nan 8.370 nan 0.000 0.432 142 N N 1.541 120.159 118.700 -0.136 0.000 2.444 142 N HA 0.019 4.759 4.740 -0.001 0.000 0.262 142 N C 0.433 175.946 175.510 0.005 0.000 0.974 142 N CA -0.550 52.557 53.050 0.096 0.000 0.933 142 N CB 0.428 38.998 38.487 0.138 0.000 1.137 142 N HN 0.289 nan 8.380 nan 0.000 0.498 143 F N 4.583 124.473 119.950 -0.099 0.000 2.087 143 F HA -0.290 4.237 4.527 -0.000 0.000 0.299 143 F C 0.757 176.514 175.800 -0.072 0.000 1.100 143 F CA 1.855 59.736 58.000 -0.199 0.000 1.226 143 F CB -0.185 38.501 39.000 -0.524 0.000 0.983 143 F HN 0.625 nan 8.300 nan 0.000 0.479 144 Y N -0.087 120.387 120.300 0.290 0.000 2.421 144 Y HA -0.114 4.435 4.550 -0.001 0.000 0.292 144 Y C 2.578 178.534 175.900 0.093 0.000 1.136 144 Y CA 1.448 59.649 58.100 0.167 0.000 1.255 144 Y CB -1.342 37.280 38.460 0.269 0.000 0.991 144 Y HN 0.038 nan 8.280 nan 0.000 0.552 145 T N -0.264 114.427 114.554 0.229 0.000 2.851 145 T HA -0.096 4.254 4.350 -0.001 0.000 0.262 145 T C 1.552 176.376 174.700 0.208 0.000 1.043 145 T CA 0.951 63.162 62.100 0.184 0.000 1.140 145 T CB -0.429 68.528 68.868 0.148 0.000 0.872 145 T HN 0.078 nan 8.240 nan 0.000 0.446 146 F N 1.317 121.200 119.950 -0.113 0.000 2.095 146 F HA 0.018 4.544 4.527 -0.000 0.000 0.298 146 F C 2.147 177.677 175.800 -0.451 0.000 1.104 146 F CA 0.023 57.846 58.000 -0.295 0.000 1.232 146 F CB -1.269 37.525 39.000 -0.343 0.000 0.987 146 F HN 0.065 nan 8.300 nan 0.000 0.475 147 L N 0.241 121.341 121.223 -0.205 0.000 2.042 147 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 147 L C 2.413 179.185 176.870 -0.162 0.000 1.076 147 L CA 1.837 56.520 54.840 -0.261 0.000 0.749 147 L CB -1.092 40.833 42.059 -0.224 0.000 0.893 147 L HN 0.166 nan 8.230 nan 0.000 0.432 148 Q N -0.210 119.558 119.800 -0.053 0.000 2.124 148 Q HA -0.129 4.211 4.340 -0.001 0.000 0.202 148 Q C 1.220 177.175 176.000 -0.074 0.000 0.977 148 Q CA 1.212 57.000 55.803 -0.026 0.000 0.850 148 Q CB -0.167 28.590 28.738 0.032 0.000 0.901 148 Q HN 0.663 nan 8.270 nan 0.000 0.429 152 E N 1.482 121.632 120.200 -0.083 0.000 2.107 152 E HA -0.058 4.292 4.350 -0.001 0.000 0.191 152 E C 1.727 178.296 176.600 -0.051 0.000 0.982 152 E CA 1.177 57.550 56.400 -0.045 0.000 0.809 152 E CB 0.140 29.813 29.700 -0.045 0.000 0.756 152 E HN 0.305 nan 8.360 nan 0.000 0.459 153 K N -0.152 120.193 120.400 -0.092 0.000 2.403 153 K HA 0.106 4.425 4.320 -0.001 0.000 0.199 153 K C 0.194 176.737 176.600 -0.094 0.000 1.199 153 K CA 0.166 56.401 56.287 -0.087 0.000 0.924 153 K CB 0.353 32.788 32.500 -0.109 0.000 1.137 153 K HN 0.095 nan 8.250 nan 0.000 0.510 154 D N 0.416 120.729 120.400 -0.145 0.000 2.277 154 D HA 0.580 5.219 4.640 -0.001 0.000 0.250 154 D C -0.281 175.944 176.300 -0.124 0.000 1.032 154 D CA -0.393 53.516 54.000 -0.151 0.000 0.947 154 D CB 1.289 41.955 40.800 -0.223 0.000 1.159 154 D HN 0.310 nan 8.370 nan 0.000 0.460 155 A N 1.267 124.040 122.820 -0.078 0.000 2.498 155 A HA -0.069 4.251 4.320 -0.001 0.000 0.239 155 A C 1.097 178.653 177.584 -0.046 0.000 1.068 155 A CA -0.340 51.691 52.037 -0.009 0.000 0.766 155 A CB -0.027 18.977 19.000 0.008 0.000 1.003 155 A HN 0.742 nan 8.150 nan 0.000 0.497 156 W N 1.230 122.525 121.300 -0.008 0.000 2.342 156 W HA -0.168 4.491 4.660 -0.001 0.000 0.297 156 W C 0.664 177.190 176.519 0.012 0.000 1.213 156 W CA 2.234 59.581 57.345 0.003 0.000 1.251 156 W CB -0.175 29.289 29.460 0.007 0.000 1.136 156 W HN 0.861 nan 8.180 nan 0.000 0.526 157 D N -0.383 120.112 120.400 0.157 0.000 2.221 157 D HA -0.207 4.433 4.640 -0.001 0.000 0.204 157 D C 2.099 178.414 176.300 0.025 0.000 0.982 157 D CA 1.239 55.304 54.000 0.107 0.000 0.857 157 D CB -0.459 40.392 40.800 0.086 0.000 0.934 157 D HN 0.298 nan 8.370 nan 0.000 0.475 158 Q N 0.059 119.830 119.800 -0.047 0.000 2.137 158 Q HA 0.029 4.369 4.340 -0.001 0.000 0.198 158 Q C 2.617 178.562 176.000 -0.092 0.000 0.960 158 Q CA 0.288 56.050 55.803 -0.069 0.000 0.847 158 Q CB -0.008 28.662 28.738 -0.114 0.000 0.915 158 Q HN 0.405 nan 8.270 nan 0.000 0.448 159 I N 0.840 121.260 120.570 -0.250 0.000 2.163 159 I HA -0.283 3.887 4.170 -0.001 0.000 0.243 159 I C 2.198 178.283 176.117 -0.054 0.000 1.085 159 I CA 1.361 62.480 61.300 -0.300 0.000 1.347 159 I CB -0.464 37.032 38.000 -0.840 0.000 1.044 159 I HN 0.161 nan 8.210 nan 0.000 0.408 160 T N -0.159 114.393 114.554 -0.003 0.000 2.665 160 T HA -0.257 4.093 4.350 -0.001 0.000 0.268 160 T C 2.212 176.975 174.700 0.105 0.000 1.035 160 T CA 1.819 63.994 62.100 0.126 0.000 1.151 160 T CB -0.349 68.623 68.868 0.174 0.000 0.862 160 T HN 0.221 nan 8.240 nan 0.000 0.438 161 R N 0.172 120.726 120.500 0.090 0.000 2.081 161 R HA 0.001 4.340 4.340 -0.001 0.000 0.235 161 R C 2.109 178.479 176.300 0.117 0.000 1.131 161 R CA 1.393 57.546 56.100 0.088 0.000 0.960 161 R CB -1.377 28.968 30.300 0.075 0.000 0.856 161 R HN 0.635 nan 8.270 nan 0.000 0.436 162 F N 1.171 121.115 119.950 -0.009 0.000 2.171 162 F HA 0.018 4.545 4.527 -0.000 0.000 0.300 162 F C 1.944 177.805 175.800 0.103 0.000 1.090 162 F CA 1.690 59.694 58.000 0.007 0.000 1.293 162 F CB -0.296 38.655 39.000 -0.080 0.000 1.013 162 F HN 0.107 nan 8.300 nan 0.000 0.486 163 L N -0.139 121.138 121.223 0.090 0.000 2.079 163 L HA -0.266 4.073 4.340 -0.001 0.000 0.210 163 L C 2.450 179.314 176.870 -0.010 0.000 1.081 163 L CA 1.619 56.531 54.840 0.120 0.000 0.752 163 L CB -0.917 41.247 42.059 0.175 0.000 0.896 163 L HN -0.080 nan 8.230 nan 0.000 0.433 164 K N -0.965 119.425 120.400 -0.016 0.000 2.116 164 K HA -0.061 4.259 4.320 -0.001 0.000 0.203 164 K C 2.109 178.659 176.600 -0.084 0.000 1.052 164 K CA 1.452 57.713 56.287 -0.042 0.000 0.952 164 K CB -0.915 31.585 32.500 -0.001 0.000 0.729 164 K HN 0.716 nan 8.250 nan 0.000 0.446 165 T N -2.427 112.071 114.554 -0.095 0.000 2.990 165 T HA 0.073 4.423 4.350 -0.001 0.000 0.250 165 T C 0.889 175.497 174.700 -0.153 0.000 1.041 165 T CA 0.226 62.292 62.100 -0.057 0.000 1.010 165 T CB -0.124 68.761 68.868 0.028 0.000 1.003 165 T HN 0.398 nan 8.240 nan 0.000 0.499 166 Q N 0.674 120.210 119.800 -0.440 0.000 2.439 166 Q HA -0.139 4.201 4.340 -0.001 0.000 0.247 166 Q C -0.782 175.045 176.000 -0.288 0.000 0.899 166 Q CA 1.082 56.466 55.803 -0.698 0.000 1.201 166 Q CB -2.539 25.726 28.738 -0.788 0.000 1.608 166 Q HN 0.595 nan 8.270 nan 0.000 0.563 167 T N -0.006 114.589 114.554 0.068 0.000 2.824 167 T HA 0.599 4.949 4.350 -0.001 0.000 0.282 167 T C -0.348 174.608 174.700 0.428 0.000 0.993 167 T CA -0.285 62.002 62.100 0.312 0.000 0.967 167 T CB 2.362 71.379 68.868 0.249 0.000 0.960 167 T HN 0.130 nan 8.240 nan 0.000 0.441 168 T N 1.253 116.022 114.554 0.358 0.000 2.843 168 T HA 0.610 4.959 4.350 -0.001 0.000 0.302 168 T C -0.732 173.957 174.700 -0.018 0.000 1.232 168 T CA -0.692 61.481 62.100 0.122 0.000 1.009 168 T CB 1.246 70.070 68.868 -0.073 0.000 1.254 168 T HN 0.662 nan 8.240 nan 0.000 0.504 169 S N 1.296 116.909 115.700 -0.146 0.000 2.562 169 S HA 0.758 5.228 4.470 -0.001 0.000 0.275 169 S C 0.103 174.500 174.600 -0.338 0.000 1.281 169 S CA -0.573 57.479 58.200 -0.247 0.000 1.045 169 S CB 0.916 63.960 63.200 -0.260 0.000 0.962 169 S HN 0.989 nan 8.310 nan 0.000 0.503 170 V N -1.097 118.505 119.914 -0.521 0.000 3.141 170 V HA 1.050 5.170 4.120 -0.001 0.000 0.312 170 V C 0.539 176.261 176.094 -0.621 0.000 1.157 170 V CA 0.014 61.995 62.300 -0.531 0.000 1.041 170 V CB 0.924 32.443 31.823 -0.507 0.000 1.071 170 V HN 1.663 nan 8.190 nan 0.000 0.441 171 G N 1.386 109.964 108.800 -0.370 0.000 2.254 171 G HA2 0.327 4.287 3.960 -0.001 0.000 0.193 171 G HA3 0.327 4.287 3.960 -0.001 0.000 0.193 171 G C 0.016 174.996 174.900 0.132 0.000 1.233 171 G CA 0.510 45.484 45.100 -0.211 0.000 1.290 171 G HN 2.176 nan 8.290 nan 0.000 0.517 172 T N -2.593 112.131 114.554 0.283 0.000 2.940 172 T HA 0.619 4.969 4.350 -0.001 0.000 0.288 172 T C 1.387 176.128 174.700 0.067 0.000 1.045 172 T CA 0.973 63.192 62.100 0.198 0.000 1.018 172 T CB 1.429 70.451 68.868 0.257 0.000 1.151 172 T HN 0.909 nan 8.240 nan 0.000 0.529 173 T N 0.485 115.024 114.554 -0.025 0.000 2.760 173 T HA -0.115 4.234 4.350 -0.001 0.000 0.269 173 T C 2.165 176.609 174.700 -0.427 0.000 1.047 173 T CA 2.399 64.415 62.100 -0.140 0.000 1.139 173 T CB -0.765 68.040 68.868 -0.105 0.000 0.855 173 T HN 0.827 nan 8.240 nan 0.000 0.471 174 L N -1.641 119.351 121.223 -0.385 0.000 2.609 174 L HA 0.625 4.965 4.340 -0.001 0.000 0.230 174 L C 0.483 176.947 176.870 -0.678 0.000 1.087 174 L CA 0.376 54.842 54.840 -0.623 0.000 0.874 174 L CB -0.292 41.426 42.059 -0.570 0.000 1.114 174 L HN 0.175 nan 8.230 nan 0.000 0.488 175 F N -0.065 119.879 119.950 -0.009 0.000 2.547 175 F HA 0.691 5.217 4.527 -0.001 0.000 0.316 175 F C 0.264 176.282 175.800 0.364 0.000 1.121 175 F CA -1.017 57.120 58.000 0.229 0.000 0.911 175 F CB 2.241 41.413 39.000 0.286 0.000 1.179 175 F HN 0.110 nan 8.300 nan 0.000 0.443 176 S N 3.221 119.236 115.700 0.524 0.000 2.595 176 S HA 0.935 5.404 4.470 -0.001 0.000 0.281 176 S C -1.219 173.458 174.600 0.129 0.000 1.117 176 S CA -0.614 57.688 58.200 0.171 0.000 0.873 176 S CB 2.287 65.426 63.200 -0.100 0.000 1.108 176 S HN 0.590 nan 8.310 nan 0.000 0.477 177 F N -0.500 119.335 119.950 -0.193 0.000 2.664 177 F HA 0.731 5.258 4.527 -0.001 0.000 0.317 177 F C -1.052 174.680 175.800 -0.114 0.000 1.108 177 F CA -1.215 56.681 58.000 -0.173 0.000 0.957 177 F CB 0.584 39.430 39.000 -0.256 0.000 1.365 177 F HN 0.466 nan 8.300 nan 0.000 0.475 178 N N 1.018 119.736 118.700 0.030 0.000 2.479 178 N HA 0.399 5.139 4.740 -0.001 0.000 0.285 178 N C -1.215 174.411 175.510 0.194 0.000 1.075 178 N CA -0.316 52.762 53.050 0.046 0.000 0.967 178 N CB 1.734 40.303 38.487 0.136 0.000 1.137 178 N HN 0.728 nan 8.380 nan 0.000 0.472 179 S N 2.023 117.859 115.700 0.226 0.000 2.473 179 S HA 0.326 4.796 4.470 -0.001 0.000 0.307 179 S C -1.267 173.634 174.600 0.501 0.000 1.094 179 S CA -0.692 57.807 58.200 0.499 0.000 1.070 179 S CB 0.320 63.872 63.200 0.587 0.000 1.019 179 S HN 0.465 nan 8.310 nan 0.000 0.480 180 Y N 4.580 125.095 120.300 0.359 0.000 2.425 180 Y HA 0.590 5.140 4.550 -0.001 0.000 0.347 180 Y C 0.062 176.120 175.900 0.264 0.000 0.976 180 Y CA -0.562 57.690 58.100 0.253 0.000 1.190 180 Y CB 0.401 38.960 38.460 0.165 0.000 1.136 180 Y HN 0.816 nan 8.280 nan 0.000 0.517 181 A N 6.622 129.363 122.820 -0.130 0.000 2.328 181 A HA 0.469 4.789 4.320 -0.001 0.000 0.284 181 A C -1.132 176.365 177.584 -0.145 0.000 1.160 181 A CA -0.397 51.558 52.037 -0.137 0.000 0.818 181 A CB -0.107 18.659 19.000 -0.390 0.000 1.087 181 A HN 0.687 nan 8.150 nan 0.000 0.504 182 F N 1.562 121.475 119.950 -0.061 0.000 2.389 182 F HA 0.418 4.944 4.527 -0.001 0.000 0.337 182 F C 0.921 176.734 175.800 0.022 0.000 1.112 182 F CA 0.406 58.428 58.000 0.038 0.000 1.192 182 F CB 1.320 40.458 39.000 0.230 0.000 1.185 182 F HN 0.531 nan 8.300 nan 0.000 0.552 183 K N 3.035 123.378 120.400 -0.095 0.000 2.258 183 K HA 0.363 4.683 4.320 -0.001 0.000 0.236 183 K C -1.885 174.453 176.600 -0.436 0.000 1.008 183 K CA -1.623 54.396 56.287 -0.448 0.000 0.869 183 K CB 1.322 33.429 32.500 -0.656 0.000 1.171 183 K HN 0.135 nan 8.250 nan 0.000 0.447 184 P HA -0.205 nan 4.420 nan 0.000 0.216 184 P C 0.244 177.418 177.300 -0.210 0.000 1.154 184 P CA 1.491 64.309 63.100 -0.469 0.000 0.865 184 P CB 0.271 31.616 31.700 -0.592 0.000 0.789 185 E N -0.532 119.514 120.200 -0.257 0.000 2.160 185 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 185 E C 1.690 178.194 176.600 -0.160 0.000 0.991 185 E CA 1.151 57.435 56.400 -0.192 0.000 0.810 185 E CB -1.004 28.566 29.700 -0.216 0.000 0.742 185 E HN 0.359 nan 8.360 nan 0.000 0.466 186 D N -0.157 120.149 120.400 -0.157 0.000 2.218 186 D HA -0.104 4.536 4.640 -0.001 0.000 0.204 186 D C 1.428 177.677 176.300 -0.086 0.000 0.976 186 D CA 0.806 54.726 54.000 -0.133 0.000 0.853 186 D CB 0.123 40.804 40.800 -0.197 0.000 0.939 186 D HN 0.256 nan 8.370 nan 0.000 0.481 187 L N 0.143 121.329 121.223 -0.062 0.000 2.607 187 L HA 0.118 4.457 4.340 -0.001 0.000 0.228 187 L C 0.815 177.599 176.870 -0.143 0.000 1.123 187 L CA -0.098 54.643 54.840 -0.164 0.000 0.890 187 L CB 0.381 42.337 42.059 -0.172 0.000 1.103 187 L HN -0.216 nan 8.230 nan 0.000 0.468 188 D N 1.179 121.513 120.400 -0.110 0.000 2.304 188 D HA 0.049 4.689 4.640 -0.001 0.000 0.250 188 D C 0.376 176.618 176.300 -0.097 0.000 1.107 188 D CA 0.278 54.225 54.000 -0.088 0.000 0.885 188 D CB 1.182 41.932 40.800 -0.083 0.000 1.192 188 D HN 0.158 nan 8.370 nan 0.000 0.436 189 S N 2.469 118.128 115.700 -0.069 0.000 3.231 189 S HA -0.240 4.230 4.470 -0.001 0.000 0.334 189 S C 0.019 174.574 174.600 -0.075 0.000 0.910 189 S CA 0.158 58.326 58.200 -0.054 0.000 1.342 189 S CB -1.808 61.364 63.200 -0.045 0.000 0.950 189 S HN 0.452 nan 8.310 nan 0.000 0.526 190 L N 1.523 122.695 121.223 -0.084 0.000 2.319 190 L HA 0.551 4.890 4.340 -0.001 0.000 0.280 190 L C 1.166 178.059 176.870 0.038 0.000 1.099 190 L CA 0.413 55.189 54.840 -0.107 0.000 0.828 190 L CB 0.515 42.419 42.059 -0.259 0.000 1.150 190 L HN 0.767 nan 8.230 nan 0.000 0.442 191 E N 2.484 122.695 120.200 0.018 0.000 2.585 191 E HA 0.321 4.670 4.350 -0.001 0.000 0.252 191 E C 1.216 177.827 176.600 0.019 0.000 0.981 191 E CA 0.384 56.796 56.400 0.021 0.000 0.943 191 E CB 0.010 29.715 29.700 0.007 0.000 0.923 191 E HN 0.979 nan 8.360 nan 0.000 0.486 192 G N 1.217 109.989 108.800 -0.046 0.000 2.179 192 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.260 192 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.260 192 G C -0.000 174.714 174.900 -0.311 0.000 0.977 192 G CA 0.338 45.328 45.100 -0.183 0.000 0.641 192 G HN 0.761 nan 8.290 nan 0.000 0.533 193 F N 0.353 120.298 119.950 -0.009 0.000 2.563 193 F HA 0.631 5.157 4.527 -0.001 0.000 0.316 193 F C 0.191 175.984 175.800 -0.012 0.000 1.076 193 F CA -1.078 56.922 58.000 0.000 0.000 0.921 193 F CB 1.933 40.931 39.000 -0.003 0.000 1.209 193 F HN 0.117 nan 8.300 nan 0.000 0.462 194 E N 1.147 121.485 120.200 0.231 0.000 2.151 194 E HA 0.329 4.679 4.350 -0.001 0.000 0.275 194 E C -1.103 175.564 176.600 0.112 0.000 0.936 194 E CA -0.566 55.910 56.400 0.127 0.000 0.777 194 E CB 1.182 30.937 29.700 0.092 0.000 1.108 194 E HN 0.576 nan 8.360 nan 0.000 0.401 195 T N 4.283 118.872 114.554 0.057 0.000 2.750 195 T HA 0.062 4.411 4.350 -0.001 0.000 0.286 195 T C 1.090 175.815 174.700 0.040 0.000 0.911 195 T CA -0.396 61.720 62.100 0.026 0.000 1.130 195 T CB 0.916 69.778 68.868 -0.009 0.000 0.873 195 T HN 0.377 nan 8.240 nan 0.000 0.536 196 V N 2.265 122.204 119.914 0.041 0.000 2.446 196 V HA 0.092 4.211 4.120 -0.001 0.000 0.244 196 V C 0.829 176.962 176.094 0.064 0.000 1.039 196 V CA 1.088 63.424 62.300 0.059 0.000 1.045 196 V CB -0.086 31.777 31.823 0.066 0.000 0.681 196 V HN 0.785 nan 8.190 nan 0.000 0.459 197 D N -2.055 118.359 120.400 0.025 0.000 2.717 197 D HA 0.509 5.148 4.640 -0.001 0.000 0.223 197 D C -1.460 174.857 176.300 0.028 0.000 1.240 197 D CA -0.328 53.700 54.000 0.046 0.000 0.801 197 D CB 1.828 42.700 40.800 0.120 0.000 1.556 197 D HN 0.051 nan 8.370 nan 0.000 0.462 198 I N 2.185 122.784 120.570 0.048 0.000 2.533 198 I HA 0.532 4.701 4.170 -0.001 0.000 0.290 198 I C -0.239 175.888 176.117 0.016 0.000 1.056 198 I CA -0.737 60.592 61.300 0.048 0.000 1.057 198 I CB 1.981 40.011 38.000 0.050 0.000 1.240 198 I HN 0.086 nan 8.210 nan 0.000 0.423 199 R N 3.193 123.718 120.500 0.042 0.000 2.771 199 R HA 0.608 4.948 4.340 -0.001 0.000 0.274 199 R C -0.397 175.868 176.300 -0.058 0.000 0.987 199 R CA -1.028 55.053 56.100 -0.032 0.000 0.908 199 R CB 2.439 32.672 30.300 -0.111 0.000 1.213 199 R HN 0.784 nan 8.270 nan 0.000 0.468 200 G N 1.948 110.684 108.800 -0.106 0.000 2.338 200 G HA2 0.491 4.451 3.960 -0.001 0.000 0.298 200 G HA3 0.491 4.451 3.960 -0.001 0.000 0.298 200 G C -0.218 174.639 174.900 -0.071 0.000 1.140 200 G CA -0.549 44.474 45.100 -0.128 0.000 0.860 200 G HN 0.393 nan 8.290 nan 0.000 0.470 201 I N 1.961 122.459 120.570 -0.120 0.000 2.328 201 I HA 0.432 4.602 4.170 -0.001 0.000 0.287 201 I C 0.871 176.724 176.117 -0.439 0.000 1.012 201 I CA -0.146 60.994 61.300 -0.267 0.000 1.195 201 I CB 1.476 39.282 38.000 -0.323 0.000 1.350 201 I HN 0.825 nan 8.210 nan 0.000 0.464 202 G N 4.704 113.323 108.800 -0.302 0.000 2.470 202 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.286 202 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.286 202 G C -0.210 174.685 174.900 -0.008 0.000 1.115 202 G CA -0.475 44.588 45.100 -0.061 0.000 1.122 202 G HN 0.417 nan 8.290 nan 0.000 0.522 206 Y N -0.281 120.024 120.300 0.007 0.000 2.462 206 Y HA 0.647 5.196 4.550 -0.001 0.000 0.346 206 Y C -2.228 173.666 175.900 -0.011 0.000 0.976 206 Y CA -2.894 55.206 58.100 -0.001 0.000 1.044 206 Y CB 1.566 40.025 38.460 -0.002 0.000 1.230 206 Y HN 0.390 nan 8.280 nan 0.000 0.455 207 P HA 0.073 nan 4.420 nan 0.000 0.267 207 P C -0.134 177.208 177.300 0.071 0.000 1.209 207 P CA 0.197 63.343 63.100 0.076 0.000 0.763 207 P CB 0.812 32.546 31.700 0.056 0.000 0.816 208 D N 1.862 122.284 120.400 0.038 0.000 2.203 208 D HA -0.240 4.400 4.640 -0.001 0.000 0.199 208 D C 1.742 178.045 176.300 0.005 0.000 0.997 208 D CA 1.443 55.449 54.000 0.010 0.000 0.863 208 D CB -0.038 40.760 40.800 -0.003 0.000 0.928 208 D HN 0.642 nan 8.370 nan 0.000 0.458 209 E N 0.476 120.683 120.200 0.013 0.000 2.077 209 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 209 E C 1.711 178.316 176.600 0.008 0.000 0.989 209 E CA 0.793 57.197 56.400 0.008 0.000 0.800 209 E CB -0.093 29.614 29.700 0.011 0.000 0.746 209 E HN 0.161 nan 8.360 nan 0.000 0.452 210 R N 0.734 121.247 120.500 0.022 0.000 2.119 210 R HA 0.117 4.456 4.340 -0.001 0.000 0.222 210 R C 2.518 178.810 176.300 -0.012 0.000 1.088 210 R CA 0.699 56.812 56.100 0.022 0.000 0.984 210 R CB -0.653 29.682 30.300 0.059 0.000 0.884 210 R HN 0.376 nan 8.270 nan 0.000 0.447 211 I N 0.966 121.520 120.570 -0.027 0.000 2.208 211 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 211 I C 1.895 177.971 176.117 -0.068 0.000 1.097 211 I CA 1.431 62.677 61.300 -0.090 0.000 1.363 211 I CB -0.352 37.590 38.000 -0.097 0.000 1.051 211 I HN 0.053 nan 8.210 nan 0.000 0.413 212 S N 0.447 116.123 115.700 -0.040 0.000 2.371 212 S HA -0.160 4.310 4.470 -0.001 0.000 0.224 212 S C 2.381 176.965 174.600 -0.025 0.000 1.029 212 S CA 1.512 59.694 58.200 -0.031 0.000 0.978 212 S CB -0.524 62.663 63.200 -0.020 0.000 0.833 212 S HN 0.652 nan 8.310 nan 0.000 0.466 213 E N 1.577 121.766 120.200 -0.018 0.000 2.150 213 E HA -0.045 4.305 4.350 -0.001 0.000 0.193 213 E C 1.493 178.084 176.600 -0.015 0.000 0.985 213 E CA 0.935 57.328 56.400 -0.012 0.000 0.814 213 E CB -0.409 29.289 29.700 -0.003 0.000 0.752 213 E HN 0.565 nan 8.360 nan 0.000 0.466 214 R N -0.644 119.840 120.500 -0.026 0.000 2.772 214 R HA 0.190 4.529 4.340 -0.001 0.000 0.358 214 R C 0.958 177.231 176.300 -0.045 0.000 1.143 214 R CA -0.202 55.882 56.100 -0.027 0.000 1.153 214 R CB 0.635 30.921 30.300 -0.023 0.000 1.329 214 R HN 0.225 nan 8.270 nan 0.000 0.615 215 E N 1.648 121.825 120.200 -0.039 0.000 2.047 215 E HA -0.219 4.131 4.350 -0.001 0.000 0.191 215 E C 1.209 177.812 176.600 0.004 0.000 0.987 215 E CA 1.554 57.927 56.400 -0.044 0.000 0.799 215 E CB 0.550 30.221 29.700 -0.048 0.000 0.752 215 E HN 0.260 nan 8.360 nan 0.000 0.449 216 E N -0.033 120.180 120.200 0.021 0.000 2.031 216 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 216 E C 2.037 178.700 176.600 0.105 0.000 0.994 216 E CA 2.060 58.511 56.400 0.084 0.000 0.800 216 E CB -0.480 29.253 29.700 0.055 0.000 0.752 216 E HN 0.133 nan 8.360 nan 0.000 0.447 217 T N 0.653 115.231 114.554 0.041 0.000 2.665 217 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 217 T C 1.911 176.606 174.700 -0.009 0.000 1.035 217 T CA 1.769 63.880 62.100 0.020 0.000 1.151 217 T CB -0.346 68.526 68.868 0.006 0.000 0.862 217 T HN 0.159 nan 8.240 nan 0.000 0.438 218 I N 0.057 120.586 120.570 -0.068 0.000 2.252 218 I HA -0.083 4.087 4.170 -0.001 0.000 0.245 218 I C 2.100 178.161 176.117 -0.092 0.000 1.102 218 I CA 1.027 62.204 61.300 -0.205 0.000 1.385 218 I CB -0.370 37.320 38.000 -0.517 0.000 1.064 218 I HN 0.156 nan 8.210 nan 0.000 0.414 219 F N 2.173 122.042 119.950 -0.136 0.000 2.091 219 F HA -0.261 4.266 4.527 -0.000 0.000 0.299 219 F C 2.607 178.386 175.800 -0.036 0.000 1.103 219 F CA 1.700 59.653 58.000 -0.079 0.000 1.228 219 F CB -0.283 38.680 39.000 -0.061 0.000 0.984 219 F HN -0.107 nan 8.300 nan 0.000 0.477 220 R N 0.346 120.743 120.500 -0.171 0.000 2.096 220 R HA -0.121 4.219 4.340 -0.001 0.000 0.235 220 R C 2.217 178.408 176.300 -0.182 0.000 1.127 220 R CA 1.334 57.289 56.100 -0.242 0.000 0.968 220 R CB -1.581 28.699 30.300 -0.033 0.000 0.861 220 R HN 0.409 nan 8.270 nan 0.000 0.440 221 L N 1.781 122.950 121.223 -0.090 0.000 2.017 221 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 221 L C 1.986 178.834 176.870 -0.037 0.000 1.073 221 L CA 1.875 56.697 54.840 -0.031 0.000 0.745 221 L CB -0.403 41.680 42.059 0.040 0.000 0.894 221 L HN 0.022 nan 8.230 nan 0.000 0.432 222 E N -0.552 119.616 120.200 -0.054 0.000 2.150 222 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 222 E C 2.092 178.630 176.600 -0.104 0.000 0.985 222 E CA 0.960 57.343 56.400 -0.028 0.000 0.814 222 E CB -0.102 29.607 29.700 0.014 0.000 0.752 222 E HN 0.672 nan 8.360 nan 0.000 0.466 223 Q N 0.545 120.186 119.800 -0.265 0.000 2.084 223 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 223 Q C 1.830 177.770 176.000 -0.101 0.000 0.978 223 Q CA 1.308 56.964 55.803 -0.245 0.000 0.844 223 Q CB 0.131 28.561 28.738 -0.513 0.000 0.898 223 Q HN 0.322 nan 8.270 nan 0.000 0.426 224 E N 0.178 120.319 120.200 -0.098 0.000 2.051 224 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 224 E C 2.090 178.669 176.600 -0.035 0.000 0.991 224 E CA 1.148 57.516 56.400 -0.053 0.000 0.799 224 E CB -0.089 29.587 29.700 -0.040 0.000 0.748 224 E HN 0.347 nan 8.360 nan 0.000 0.449 225 L N 1.158 122.366 121.223 -0.024 0.000 2.141 225 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 225 L C 2.704 179.560 176.870 -0.022 0.000 1.094 225 L CA 1.170 56.002 54.840 -0.013 0.000 0.763 225 L CB -0.523 41.540 42.059 0.006 0.000 0.908 225 L HN 0.197 nan 8.230 nan 0.000 0.437 226 S N 0.022 115.711 115.700 -0.019 0.000 2.419 226 S HA -0.191 4.279 4.470 -0.001 0.000 0.233 226 S C 1.932 176.483 174.600 -0.082 0.000 1.016 226 S CA 0.817 58.999 58.200 -0.030 0.000 0.974 226 S CB -0.336 62.906 63.200 0.071 0.000 0.786 226 S HN 0.426 nan 8.310 nan 0.000 0.492 227 R N 0.971 121.429 120.500 -0.071 0.000 2.310 227 R HA 0.242 4.582 4.340 -0.001 0.000 0.202 227 R C -0.178 176.099 176.300 -0.038 0.000 0.933 227 R CA 0.353 56.411 56.100 -0.070 0.000 1.054 227 R CB -0.037 30.226 30.300 -0.062 0.000 0.985 227 R HN 0.371 nan 8.270 nan 0.000 0.489 228 D N 0.628 121.010 120.400 -0.030 0.000 2.396 228 D HA 0.033 4.673 4.640 -0.001 0.000 0.225 228 D C 0.730 177.027 176.300 -0.005 0.000 1.121 228 D CA -0.114 53.878 54.000 -0.013 0.000 0.853 228 D CB 0.929 41.723 40.800 -0.009 0.000 1.043 228 D HN -0.209 nan 8.370 nan 0.000 0.500 229 R N 2.851 123.358 120.500 0.010 0.000 2.152 229 R HA -0.047 4.293 4.340 -0.001 0.000 0.232 229 R C 1.626 177.963 176.300 0.062 0.000 1.117 229 R CA 0.878 56.999 56.100 0.035 0.000 0.981 229 R CB -0.768 29.560 30.300 0.047 0.000 0.870 229 R HN 0.630 nan 8.270 nan 0.000 0.451 230 N N -0.114 118.613 118.700 0.045 0.000 2.459 230 N HA -0.033 4.707 4.740 -0.001 0.000 0.181 230 N C 1.050 176.596 175.510 0.061 0.000 1.046 230 N CA 0.945 54.027 53.050 0.054 0.000 0.904 230 N CB 0.082 38.588 38.487 0.032 0.000 0.964 230 N HN 0.237 nan 8.380 nan 0.000 0.444 231 I N 1.089 121.684 120.570 0.041 0.000 4.240 231 I HA 0.129 4.299 4.170 -0.001 0.000 0.331 231 I C 1.541 177.662 176.117 0.007 0.000 1.381 231 I CA -0.256 61.061 61.300 0.029 0.000 1.136 231 I CB -0.021 37.984 38.000 0.008 0.000 1.137 231 I HN -0.039 nan 8.210 nan 0.000 0.411 232 I N -2.763 117.789 120.570 -0.030 0.000 2.676 232 I HA -0.087 4.082 4.170 -0.001 0.000 0.259 232 I C 1.380 177.316 176.117 -0.302 0.000 1.194 232 I CA 1.063 62.254 61.300 -0.183 0.000 1.473 232 I CB -0.794 37.056 38.000 -0.250 0.000 1.096 232 I HN 0.191 nan 8.210 nan 0.000 0.443 233 W N 2.241 123.566 121.300 0.042 0.000 3.077 233 W HA 0.103 4.762 4.660 -0.001 0.000 0.245 233 W C 2.386 178.947 176.519 0.069 0.000 1.316 233 W CA 0.164 57.560 57.345 0.085 0.000 1.537 233 W CB -0.044 29.453 29.460 0.061 0.000 1.131 233 W HN 0.102 nan 8.180 nan 0.000 0.695 234 K N 0.742 121.220 120.400 0.129 0.000 2.366 234 K HA 0.126 4.446 4.320 -0.001 0.000 0.198 234 K C 1.056 177.685 176.600 0.048 0.000 1.044 234 K CA 0.275 56.611 56.287 0.082 0.000 0.973 234 K CB -0.095 32.424 32.500 0.032 0.000 0.767 234 K HN -0.006 nan 8.250 nan 0.000 0.475 235 A N 1.354 124.172 122.820 -0.004 0.000 2.351 235 A HA 0.011 4.331 4.320 -0.001 0.000 0.257 235 A C 0.599 178.157 177.584 -0.043 0.000 1.087 235 A CA -0.321 51.686 52.037 -0.049 0.000 0.798 235 A CB 0.483 19.415 19.000 -0.113 0.000 1.033 235 A HN 0.281 nan 8.150 nan 0.000 0.488 236 D N -0.100 120.263 120.400 -0.061 0.000 2.116 236 D HA -0.115 4.524 4.640 -0.001 0.000 0.193 236 D C 0.420 176.538 176.300 -0.305 0.000 0.998 236 D CA 1.660 55.603 54.000 -0.094 0.000 0.836 236 D CB 0.012 40.826 40.800 0.023 0.000 0.951 236 D HN 0.649 nan 8.370 nan 0.000 0.449 237 H N -1.537 117.479 119.070 -0.091 0.000 2.907 237 H HA 0.353 4.908 4.556 -0.001 0.000 0.361 237 H C -0.356 174.904 175.328 -0.113 0.000 1.194 237 H CA -0.803 55.215 56.048 -0.050 0.000 1.152 237 H CB 1.740 31.492 29.762 -0.016 0.000 1.867 237 H HN -0.118 nan 8.280 nan 0.000 0.561 238 I N 1.998 122.599 120.570 0.051 0.000 2.406 238 I HA 0.165 4.335 4.170 -0.001 0.000 0.290 238 I C -0.432 175.732 176.117 0.078 0.000 0.999 238 I CA -0.556 60.709 61.300 -0.059 0.000 1.124 238 I CB 1.143 39.017 38.000 -0.209 0.000 1.289 238 I HN 0.349 nan 8.210 nan 0.000 0.441 239 F N 8.560 128.462 119.950 -0.079 0.000 2.443 239 F HA 0.731 5.258 4.527 -0.001 0.000 0.335 239 F C -0.984 174.790 175.800 -0.044 0.000 1.104 239 F CA -0.702 57.233 58.000 -0.108 0.000 1.013 239 F CB 1.165 40.141 39.000 -0.039 0.000 1.136 239 F HN 0.334 nan 8.300 nan 0.000 0.470 240 F N 3.698 123.182 119.950 -0.777 0.000 2.626 240 F HA 0.828 5.355 4.527 -0.000 0.000 0.311 240 F C -2.163 173.133 175.800 -0.840 0.000 1.088 240 F CA -1.495 56.115 58.000 -0.649 0.000 0.949 240 F CB 1.322 40.123 39.000 -0.331 0.000 1.322 240 F HN 0.210 nan 8.300 nan 0.000 0.461 241 V N 3.439 123.138 119.914 -0.357 0.000 2.525 241 V HA 0.497 4.616 4.120 -0.001 0.000 0.299 241 V C -0.470 175.561 176.094 -0.106 0.000 1.034 241 V CA -0.643 61.410 62.300 -0.410 0.000 0.863 241 V CB 1.466 32.893 31.823 -0.660 0.000 0.999 241 V HN 0.759 nan 8.190 nan 0.000 0.423 242 L N 3.792 124.981 121.223 -0.056 0.000 2.334 242 L HA 0.685 5.024 4.340 -0.001 0.000 0.272 242 L C -0.119 176.833 176.870 0.137 0.000 1.020 242 L CA -0.726 54.132 54.840 0.030 0.000 0.812 242 L CB 1.914 43.883 42.059 -0.150 0.000 1.264 242 L HN 0.500 nan 8.230 nan 0.000 0.439 243 K N 2.498 123.038 120.400 0.233 0.000 2.292 243 K HA 0.267 4.587 4.320 -0.001 0.000 0.257 243 K C -0.766 176.008 176.600 0.291 0.000 0.940 243 K CA -0.765 55.658 56.287 0.226 0.000 0.811 243 K CB 1.789 34.370 32.500 0.136 0.000 1.120 243 K HN 0.489 nan 8.250 nan 0.000 0.428 244 K N 5.165 125.682 120.400 0.195 0.000 2.383 244 K HA 0.016 4.335 4.320 -0.001 0.000 0.286 244 K C 0.019 176.592 176.600 -0.045 0.000 1.051 244 K CA -0.035 56.211 56.287 -0.068 0.000 0.974 244 K CB 0.552 32.986 32.500 -0.110 0.000 0.968 244 K HN 0.577 nan 8.250 nan 0.000 0.475 245 K N 3.779 124.128 120.400 -0.086 0.000 2.526 245 K HA 0.411 4.731 4.320 -0.001 0.000 0.256 245 K C -0.369 176.195 176.600 -0.060 0.000 1.035 245 K CA -0.820 55.443 56.287 -0.040 0.000 1.011 245 K CB 0.989 33.481 32.500 -0.013 0.000 1.343 245 K HN 0.484 nan 8.250 nan 0.000 0.510 246 R N 0.000 120.479 120.500 -0.035 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 246 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 246 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535