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 3p5j_1_A DATA FIRST_RESID 10 DATA SEQUENCE NTGRCRLSSP VPAVCLKEPC VLGVDEAGRG PVLGPMVYAI CYCPLSRLAD DATA SEQUENCE LEALKVAXXX TLTENERERL FAKMEEDGDF VGWALDVLSP NLISTSMLGR DATA SEQUENCE VKYNLNSLSH DTAAGLIQYA LDQNVNVTQV FVDTVGMPET YQARLQQHFP DATA SEQUENCE GIEVTVKAKA DSLFPVVSAA SIFAKVARDK AVKNWQFVEN LQDLDSDYGS DATA SEQUENCE GYPNDPKTKA WLRKHVDPVF GFPQFVRFSW STAQAILEKE AEDVIWEDSX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXPHRYFQ ERGLEAASSL 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.522 175.510 0.020 0.000 1.280 10 N CA 0.000 53.063 53.050 0.021 0.000 0.885 10 N CB 0.000 38.503 38.487 0.027 0.000 1.341 11 T N -1.198 113.369 114.554 0.021 0.000 14.059 11 T HA -0.014 4.335 4.350 -0.002 0.000 0.419 11 T C 2.559 177.272 174.700 0.021 0.000 1.441 11 T CA 3.897 66.008 62.100 0.019 0.000 2.335 11 T CB -2.058 66.819 68.868 0.014 0.000 2.764 11 T HN 2.088 nan 8.240 nan 0.000 0.317 12 G N 1.759 110.570 108.800 0.018 0.000 2.424 12 G HA2 0.297 4.256 3.960 -0.002 0.000 0.214 12 G HA3 0.297 4.256 3.960 -0.002 0.000 0.214 12 G C 1.047 175.961 174.900 0.023 0.000 1.202 12 G CA 1.677 46.788 45.100 0.020 0.000 0.793 12 G HN 1.252 nan 8.290 nan 0.000 0.534 13 R N -1.496 119.019 120.500 0.024 0.000 2.603 13 R HA 0.670 5.009 4.340 -0.002 0.000 0.243 13 R C -1.043 175.273 176.300 0.026 0.000 1.173 13 R CA -0.596 55.520 56.100 0.027 0.000 1.131 13 R CB 0.798 31.116 30.300 0.029 0.000 1.314 13 R HN 0.227 nan 8.270 nan 0.000 0.560 14 C N 0.425 119.743 119.300 0.029 0.000 2.705 14 C HA 0.473 4.931 4.460 -0.002 0.000 0.369 14 C C -0.800 174.206 174.990 0.026 0.000 1.069 14 C CA -0.707 58.328 59.018 0.028 0.000 1.260 14 C CB 1.193 28.955 27.740 0.036 0.000 1.764 14 C HN 0.995 nan 8.230 nan 0.000 0.469 15 R N 4.772 125.273 120.500 0.002 0.000 2.294 15 R HA 0.801 5.139 4.340 -0.002 0.000 0.319 15 R C -1.341 174.952 176.300 -0.011 0.000 0.984 15 R CA -0.472 55.611 56.100 -0.028 0.000 0.861 15 R CB 0.815 31.048 30.300 -0.112 0.000 1.104 15 R HN 0.849 nan 8.270 nan 0.000 0.451 16 L N 2.327 123.579 121.223 0.049 0.000 2.346 16 L HA 0.544 4.883 4.340 -0.002 0.000 0.274 16 L C -0.398 176.551 176.870 0.133 0.000 1.007 16 L CA -0.485 54.434 54.840 0.131 0.000 0.818 16 L CB 2.155 44.366 42.059 0.254 0.000 1.284 16 L HN 0.624 nan 8.230 nan 0.000 0.424 17 S N 0.733 116.408 115.700 -0.042 0.000 2.537 17 S HA 0.577 5.045 4.470 -0.002 0.000 0.270 17 S C -0.844 173.337 174.600 -0.698 0.000 1.142 17 S CA -0.605 57.363 58.200 -0.386 0.000 0.870 17 S CB 1.763 64.799 63.200 -0.273 0.000 1.112 17 S HN 0.661 nan 8.310 nan 0.000 0.466 18 S N 3.742 118.661 115.700 -1.301 0.000 2.586 18 S HA 0.687 5.156 4.470 -0.002 0.000 0.274 18 S C -2.595 171.736 174.600 -0.449 0.000 1.281 18 S CA -0.988 56.583 58.200 -1.049 0.000 1.035 18 S CB 0.491 62.699 63.200 -1.654 0.000 0.962 18 S HN 0.637 nan 8.310 nan 0.000 0.512 19 P HA 0.114 nan 4.420 nan 0.000 0.269 19 P C -0.527 176.710 177.300 -0.105 0.000 1.209 19 P CA -0.430 62.596 63.100 -0.123 0.000 0.776 19 P CB 0.284 31.936 31.700 -0.082 0.000 0.876 20 V N 5.432 125.330 119.914 -0.026 0.000 2.450 20 V HA 0.051 4.169 4.120 -0.002 0.000 0.281 20 V C -1.460 174.649 176.094 0.026 0.000 1.019 20 V CA -0.928 61.402 62.300 0.051 0.000 1.062 20 V CB -0.387 31.450 31.823 0.024 0.000 0.979 20 V HN 0.617 nan 8.190 nan 0.000 0.477 21 P HA 0.101 nan 4.420 nan 0.000 0.268 21 P C 0.723 178.055 177.300 0.054 0.000 1.204 21 P CA 0.018 63.135 63.100 0.027 0.000 0.768 21 P CB 1.057 32.769 31.700 0.021 0.000 0.842 22 A N 3.975 126.818 122.820 0.038 0.000 1.958 22 A HA -0.198 4.120 4.320 -0.002 0.000 0.221 22 A C 2.086 179.695 177.584 0.042 0.000 1.178 22 A CA 2.263 54.319 52.037 0.031 0.000 0.642 22 A CB -1.586 17.428 19.000 0.022 0.000 0.816 22 A HN 0.419 nan 8.150 nan 0.000 0.453 23 V N -0.562 119.389 119.914 0.062 0.000 2.324 23 V HA -0.397 3.721 4.120 -0.002 0.000 0.250 23 V C 2.500 178.636 176.094 0.070 0.000 1.060 23 V CA 2.085 64.425 62.300 0.067 0.000 1.042 23 V CB -1.721 30.158 31.823 0.093 0.000 0.650 23 V HN 0.700 nan 8.190 nan 0.000 0.450 24 C N -0.071 119.289 119.300 0.100 0.000 2.413 24 C HA -0.026 4.432 4.460 -0.002 0.000 0.292 24 C C 2.476 177.486 174.990 0.033 0.000 1.435 24 C CA 0.656 59.740 59.018 0.111 0.000 1.791 24 C CB -1.600 26.287 27.740 0.245 0.000 1.784 24 C HN 0.557 nan 8.230 nan 0.000 0.548 25 L N 0.429 121.660 121.223 0.015 0.000 2.307 25 L HA 0.088 4.427 4.340 -0.002 0.000 0.211 25 L C 2.674 179.535 176.870 -0.016 0.000 1.099 25 L CA 1.513 56.342 54.840 -0.019 0.000 0.816 25 L CB -0.450 41.596 42.059 -0.021 0.000 0.952 25 L HN 0.339 nan 8.230 nan 0.000 0.455 26 K N -0.151 120.249 120.400 -0.000 0.000 2.273 26 K HA 0.175 4.494 4.320 -0.002 0.000 0.206 26 K C 0.997 177.599 176.600 0.003 0.000 1.072 26 K CA 0.049 56.335 56.287 -0.002 0.000 0.953 26 K CB -0.201 32.300 32.500 0.002 0.000 1.043 26 K HN 0.135 nan 8.250 nan 0.000 0.477 27 E N 1.818 122.028 120.200 0.017 0.000 2.384 27 E HA 0.108 4.457 4.350 -0.002 0.000 0.266 27 E C -2.375 174.239 176.600 0.023 0.000 1.012 27 E CA -2.128 54.285 56.400 0.023 0.000 0.901 27 E CB 1.029 30.751 29.700 0.037 0.000 0.967 27 E HN 0.218 nan 8.360 nan 0.000 0.435 28 P HA -0.022 nan 4.420 nan 0.000 0.264 28 P C -0.580 176.738 177.300 0.029 0.000 1.193 28 P CA -0.002 63.104 63.100 0.009 0.000 0.763 28 P CB 0.470 32.173 31.700 0.005 0.000 0.810 29 C N 2.788 122.100 119.300 0.019 0.000 2.595 29 C HA 0.633 5.091 4.460 -0.002 0.000 0.338 29 C C 0.327 175.333 174.990 0.026 0.000 1.219 29 C CA -0.506 58.544 59.018 0.053 0.000 1.811 29 C CB 2.318 30.108 27.740 0.083 0.000 2.313 29 C HN 0.391 nan 8.230 nan 0.000 0.499 30 V N 2.529 122.488 119.914 0.075 0.000 2.604 30 V HA 0.720 4.839 4.120 -0.002 0.000 0.305 30 V C -0.988 175.165 176.094 0.099 0.000 1.043 30 V CA -0.402 61.931 62.300 0.054 0.000 0.888 30 V CB 1.707 33.615 31.823 0.141 0.000 0.995 30 V HN 0.771 nan 8.190 nan 0.000 0.429 31 L N 5.013 126.245 121.223 0.015 0.000 2.362 31 L HA 0.984 5.323 4.340 -0.002 0.000 0.271 31 L C 0.031 176.954 176.870 0.088 0.000 1.002 31 L CA -0.170 54.712 54.840 0.069 0.000 0.818 31 L CB 2.121 44.158 42.059 -0.037 0.000 1.298 31 L HN 0.761 nan 8.230 nan 0.000 0.420 32 G N 3.311 112.209 108.800 0.164 0.000 2.530 32 G HA2 0.608 4.567 3.960 -0.002 0.000 0.316 32 G HA3 0.608 4.567 3.960 -0.002 0.000 0.316 32 G C -1.708 173.302 174.900 0.184 0.000 1.298 32 G CA -0.359 44.857 45.100 0.193 0.000 0.948 32 G HN 0.417 nan 8.290 nan 0.000 0.486 33 V N 2.650 122.671 119.914 0.179 0.000 2.540 33 V HA 0.670 4.788 4.120 -0.002 0.000 0.302 33 V C -0.820 175.410 176.094 0.227 0.000 1.035 33 V CA -0.638 61.793 62.300 0.219 0.000 0.873 33 V CB 1.816 33.760 31.823 0.201 0.000 0.992 33 V HN 0.797 nan 8.190 nan 0.000 0.428 34 D N 2.059 122.577 120.400 0.197 0.000 2.639 34 D HA 0.427 5.065 4.640 -0.002 0.000 0.271 34 D C -1.513 174.699 176.300 -0.147 0.000 1.254 34 D CA -0.253 53.790 54.000 0.071 0.000 0.810 34 D CB 2.873 43.728 40.800 0.092 0.000 1.351 34 D HN 0.674 nan 8.370 nan 0.000 0.427 35 E N 0.094 120.118 120.200 -0.293 0.000 2.433 35 E HA 0.777 5.125 4.350 -0.002 0.000 0.273 35 E C -1.760 174.717 176.600 -0.205 0.000 0.950 35 E CA -0.910 55.204 56.400 -0.477 0.000 0.796 35 E CB 1.880 30.959 29.700 -1.035 0.000 1.330 35 E HN 0.382 nan 8.360 nan 0.000 0.455 36 A N -0.731 121.990 122.820 -0.166 0.000 2.475 36 A HA 0.695 5.014 4.320 -0.002 0.000 0.301 36 A C 0.449 177.990 177.584 -0.073 0.000 1.059 36 A CA -0.191 51.799 52.037 -0.077 0.000 0.710 36 A CB 1.159 20.127 19.000 -0.053 0.000 1.288 36 A HN 1.563 nan 8.150 nan 0.000 0.408 37 G N 0.585 109.362 108.800 -0.039 0.000 2.160 37 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.244 37 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.244 37 G C 0.968 175.847 174.900 -0.034 0.000 1.022 37 G CA 0.783 45.838 45.100 -0.075 0.000 0.741 37 G HN 0.967 nan 8.290 nan 0.000 0.508 38 R N 0.047 120.564 120.500 0.028 0.000 2.066 38 R HA -0.032 4.307 4.340 -0.002 0.000 0.232 38 R C 2.696 179.111 176.300 0.192 0.000 1.131 38 R CA 2.245 58.397 56.100 0.087 0.000 0.955 38 R CB -0.635 29.703 30.300 0.064 0.000 0.851 38 R HN 0.492 nan 8.270 nan 0.000 0.432 39 G N 0.584 109.507 108.800 0.206 0.000 2.494 39 G HA2 0.049 4.007 3.960 -0.002 0.000 0.216 39 G HA3 0.049 4.007 3.960 -0.002 0.000 0.216 39 G C -1.907 173.103 174.900 0.183 0.000 1.140 39 G CA -0.336 44.949 45.100 0.307 0.000 0.801 39 G HN 0.339 nan 8.290 nan 0.000 0.536 40 P HA 0.187 nan 4.420 nan 0.000 0.271 40 P C 0.948 177.932 177.300 -0.527 0.000 1.244 40 P CA -0.238 62.455 63.100 -0.679 0.000 0.793 40 P CB 1.345 32.501 31.700 -0.907 0.000 0.984 41 V N -1.092 118.447 119.914 -0.624 0.000 3.174 41 V HA 0.077 4.195 4.120 -0.002 0.000 0.254 41 V C 0.901 176.404 176.094 -0.984 0.000 1.120 41 V CA 0.937 62.695 62.300 -0.903 0.000 1.114 41 V CB -0.922 30.627 31.823 -0.458 0.000 0.756 41 V HN 0.284 nan 8.190 nan 0.000 0.467 42 L N 0.592 121.222 121.223 -0.989 0.000 2.334 42 L HA 0.829 5.168 4.340 -0.002 0.000 0.273 42 L C 0.700 176.648 176.870 -1.537 0.000 1.013 42 L CA 0.067 54.061 54.840 -1.409 0.000 0.816 42 L CB 1.253 42.440 42.059 -1.453 0.000 1.278 42 L HN 0.342 nan 8.230 nan 0.000 0.431 43 G N 2.295 109.815 108.800 -2.133 0.000 2.828 43 G HA2 -0.143 3.815 3.960 -0.002 0.000 0.463 43 G HA3 -0.143 3.815 3.960 -0.002 0.000 0.463 43 G C -2.981 171.500 174.900 -0.698 0.000 1.394 43 G CA -0.844 43.457 45.100 -1.331 0.000 0.862 43 G HN 0.471 nan 8.290 nan 0.000 0.540 44 P HA 0.470 nan 4.420 nan 0.000 0.278 44 P C -0.337 176.842 177.300 -0.201 0.000 1.266 44 P CA -0.620 62.333 63.100 -0.246 0.000 0.807 44 P CB 1.006 32.632 31.700 -0.123 0.000 1.094 45 M N 1.203 120.733 119.600 -0.116 0.000 2.205 45 M HA 0.351 4.830 4.480 -0.002 0.000 0.344 45 M C -1.429 174.885 176.300 0.024 0.000 1.085 45 M CA -0.777 54.496 55.300 -0.045 0.000 1.001 45 M CB 1.050 33.656 32.600 0.010 0.000 1.626 45 M HN 0.001 nan 8.290 nan 0.000 0.442 46 V N 5.413 125.329 119.914 0.003 0.000 2.513 46 V HA 0.454 4.573 4.120 -0.002 0.000 0.299 46 V C -1.324 174.783 176.094 0.022 0.000 1.035 46 V CA -0.549 61.777 62.300 0.043 0.000 0.889 46 V CB 1.776 33.602 31.823 0.005 0.000 0.988 46 V HN 0.748 nan 8.190 nan 0.000 0.440 47 Y N 1.987 122.327 120.300 0.067 0.000 2.409 47 Y HA 0.760 5.309 4.550 -0.002 0.000 0.343 47 Y C 0.194 176.161 175.900 0.112 0.000 0.973 47 Y CA -0.411 57.746 58.100 0.095 0.000 1.064 47 Y CB 2.207 40.725 38.460 0.098 0.000 1.207 47 Y HN 0.754 nan 8.280 nan 0.000 0.452 48 A N 4.499 127.469 122.820 0.250 0.000 2.422 48 A HA 0.800 5.119 4.320 -0.002 0.000 0.302 48 A C -1.391 176.344 177.584 0.251 0.000 1.041 48 A CA -0.715 51.463 52.037 0.236 0.000 0.708 48 A CB 0.774 19.910 19.000 0.227 0.000 1.257 48 A HN 0.744 nan 8.150 nan 0.000 0.414 49 I N -0.485 120.222 120.570 0.228 0.000 2.433 49 I HA 0.770 4.939 4.170 -0.002 0.000 0.292 49 I C -0.507 175.731 176.117 0.202 0.000 1.001 49 I CA -0.575 60.860 61.300 0.226 0.000 1.119 49 I CB 1.454 39.587 38.000 0.222 0.000 1.289 49 I HN 0.577 nan 8.210 nan 0.000 0.438 50 C N 7.220 126.647 119.300 0.213 0.000 2.498 50 C HA 0.856 5.314 4.460 -0.002 0.000 0.316 50 C C -0.792 174.330 174.990 0.220 0.000 1.209 50 C CA -0.431 58.674 59.018 0.145 0.000 1.518 50 C CB 0.969 28.855 27.740 0.244 0.000 2.147 50 C HN 0.864 nan 8.230 nan 0.000 0.483 51 Y N 3.264 123.603 120.300 0.065 0.000 2.545 51 Y HA 0.857 5.406 4.550 -0.002 0.000 0.348 51 Y C -0.281 175.656 175.900 0.061 0.000 1.002 51 Y CA -1.189 56.942 58.100 0.051 0.000 1.039 51 Y CB 0.746 39.210 38.460 0.008 0.000 1.271 51 Y HN 0.998 nan 8.280 nan 0.000 0.467 52 C N 1.616 121.041 119.300 0.208 0.000 3.302 52 C HA 0.710 5.169 4.460 -0.002 0.000 0.347 52 C C -3.237 171.879 174.990 0.209 0.000 1.218 52 C CA -1.918 57.205 59.018 0.174 0.000 1.234 52 C CB 1.621 29.458 27.740 0.162 0.000 1.551 52 C HN 0.758 nan 8.230 nan 0.000 0.501 53 P HA 0.220 nan 4.420 nan 0.000 0.268 53 P C 0.959 178.335 177.300 0.127 0.000 1.205 53 P CA 0.079 63.268 63.100 0.149 0.000 0.771 53 P CB 0.476 32.252 31.700 0.127 0.000 0.858 54 L N 2.119 123.401 121.223 0.097 0.000 2.089 54 L HA -0.304 4.034 4.340 -0.002 0.000 0.213 54 L C 2.434 179.347 176.870 0.073 0.000 1.079 54 L CA 2.492 57.385 54.840 0.088 0.000 0.758 54 L CB -0.798 41.301 42.059 0.067 0.000 0.891 54 L HN 0.491 nan 8.230 nan 0.000 0.433 55 S N -0.461 115.270 115.700 0.052 0.000 2.356 55 S HA -0.161 4.307 4.470 -0.002 0.000 0.223 55 S C 1.825 176.431 174.600 0.010 0.000 1.032 55 S CA 0.661 58.875 58.200 0.023 0.000 1.005 55 S CB -0.280 62.923 63.200 0.005 0.000 0.867 55 S HN 0.302 nan 8.310 nan 0.000 0.449 56 R N 1.234 121.747 120.500 0.020 0.000 2.404 56 R HA 0.372 4.711 4.340 -0.002 0.000 0.236 56 R C 1.407 177.772 176.300 0.109 0.000 1.044 56 R CA -0.080 56.013 56.100 -0.010 0.000 1.133 56 R CB -1.128 29.101 30.300 -0.118 0.000 1.142 56 R HN 0.498 nan 8.270 nan 0.000 0.512 57 L N -0.105 121.179 121.223 0.102 0.000 2.141 57 L HA -0.097 4.241 4.340 -0.002 0.000 0.209 57 L C 2.374 179.304 176.870 0.099 0.000 1.094 57 L CA 1.149 56.062 54.840 0.122 0.000 0.763 57 L CB -0.426 41.703 42.059 0.116 0.000 0.908 57 L HN 0.172 nan 8.230 nan 0.000 0.437 58 A N 0.358 123.214 122.820 0.061 0.000 1.908 58 A HA -0.314 4.005 4.320 -0.002 0.000 0.218 58 A C 2.139 179.757 177.584 0.057 0.000 1.181 58 A CA 2.274 54.337 52.037 0.042 0.000 0.627 58 A CB -1.304 17.705 19.000 0.015 0.000 0.818 58 A HN 0.517 nan 8.150 nan 0.000 0.445 59 D N -0.531 119.914 120.400 0.076 0.000 2.178 59 D HA 0.049 4.688 4.640 -0.002 0.000 0.201 59 D C 1.887 178.291 176.300 0.173 0.000 0.980 59 D CA 1.447 55.526 54.000 0.131 0.000 0.842 59 D CB -0.395 40.506 40.800 0.168 0.000 0.948 59 D HN 0.456 nan 8.370 nan 0.000 0.472 60 L N -0.712 120.615 121.223 0.173 0.000 2.307 60 L HA 0.184 4.523 4.340 -0.002 0.000 0.211 60 L C 3.331 180.252 176.870 0.084 0.000 1.099 60 L CA 0.996 55.916 54.840 0.132 0.000 0.816 60 L CB -0.248 41.901 42.059 0.149 0.000 0.952 60 L HN 0.408 nan 8.230 nan 0.000 0.455 61 E N 0.960 121.203 120.200 0.073 0.000 2.273 61 E HA -0.223 4.125 4.350 -0.002 0.000 0.198 61 E C 2.146 178.763 176.600 0.028 0.000 1.002 61 E CA 1.530 57.956 56.400 0.044 0.000 0.828 61 E CB -0.542 29.179 29.700 0.035 0.000 0.747 61 E HN 0.610 nan 8.360 nan 0.000 0.491 62 A N -0.185 122.656 122.820 0.034 0.000 1.874 62 A HA 0.435 4.754 4.320 -0.002 0.000 0.214 62 A C 2.199 179.792 177.584 0.015 0.000 1.189 62 A CA 1.450 53.501 52.037 0.023 0.000 0.615 62 A CB -0.418 18.599 19.000 0.029 0.000 0.830 62 A HN 1.322 nan 8.150 nan 0.000 0.443 63 L N 0.767 122.003 121.223 0.022 0.000 2.533 63 L HA 0.653 4.992 4.340 -0.002 0.000 0.239 63 L C 0.189 177.061 176.870 0.003 0.000 1.376 63 L CA 0.605 55.447 54.840 0.003 0.000 1.240 63 L CB -1.753 40.304 42.059 -0.004 0.000 1.487 63 L HN 0.504 nan 8.230 nan 0.000 0.419 64 K N 0.671 121.071 120.400 0.001 0.000 2.615 64 K HA 0.656 4.975 4.320 -0.002 0.000 0.249 64 K C -1.538 175.054 176.600 -0.013 0.000 0.977 64 K CA -0.306 55.981 56.287 -0.000 0.000 0.833 64 K CB 1.953 34.458 32.500 0.008 0.000 1.208 64 K HN 0.179 nan 8.250 nan 0.000 0.443 65 V N 3.181 123.085 119.914 -0.018 0.000 2.427 65 V HA 0.880 4.999 4.120 -0.002 0.000 0.286 65 V C 0.457 176.534 176.094 -0.030 0.000 1.034 65 V CA -0.130 62.156 62.300 -0.024 0.000 0.893 65 V CB 0.125 31.933 31.823 -0.025 0.000 0.982 65 V HN 1.211 nan 8.190 nan 0.000 0.452 71 L N 3.898 125.103 121.223 -0.030 0.000 2.433 71 L HA 0.772 5.111 4.340 -0.002 0.000 0.275 71 L C 0.904 177.754 176.870 -0.034 0.000 1.128 71 L CA 0.224 55.045 54.840 -0.032 0.000 0.875 71 L CB -0.948 41.090 42.059 -0.035 0.000 1.171 71 L HN 0.468 nan 8.230 nan 0.000 0.463 72 T N 2.322 116.858 114.554 -0.031 0.000 2.788 72 T HA 0.329 4.677 4.350 -0.002 0.000 0.333 72 T C 1.726 176.404 174.700 -0.037 0.000 1.090 72 T CA 1.026 63.108 62.100 -0.031 0.000 1.094 72 T CB 0.417 69.269 68.868 -0.026 0.000 0.999 72 T HN 1.328 nan 8.240 nan 0.000 0.549 73 E N 1.817 121.995 120.200 -0.037 0.000 2.130 73 E HA -0.222 4.127 4.350 -0.002 0.000 0.196 73 E C 2.397 178.969 176.600 -0.047 0.000 0.998 73 E CA 2.595 58.968 56.400 -0.046 0.000 0.806 73 E CB -2.038 27.638 29.700 -0.040 0.000 0.738 73 E HN 0.900 nan 8.360 nan 0.000 0.459 74 N N 0.418 119.097 118.700 -0.035 0.000 2.080 74 N HA -0.024 4.714 4.740 -0.002 0.000 0.189 74 N C 2.422 177.915 175.510 -0.028 0.000 1.036 74 N CA 3.008 56.041 53.050 -0.029 0.000 0.846 74 N CB -1.063 37.411 38.487 -0.021 0.000 1.015 74 N HN 0.846 nan 8.380 nan 0.000 0.423 75 E N 0.794 120.977 120.200 -0.029 0.000 2.110 75 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 75 E C 2.147 178.726 176.600 -0.036 0.000 0.988 75 E CA 1.218 57.601 56.400 -0.028 0.000 0.804 75 E CB -0.613 29.071 29.700 -0.027 0.000 0.745 75 E HN 0.767 nan 8.360 nan 0.000 0.458 76 R N -0.550 119.922 120.500 -0.048 0.000 2.080 76 R HA -0.147 4.191 4.340 -0.002 0.000 0.236 76 R C 2.618 178.886 176.300 -0.054 0.000 1.137 76 R CA 1.685 57.746 56.100 -0.065 0.000 0.943 76 R CB -0.247 30.003 30.300 -0.082 0.000 0.846 76 R HN 0.511 nan 8.270 nan 0.000 0.431 77 E N 0.817 120.985 120.200 -0.053 0.000 2.085 77 E HA -0.215 4.133 4.350 -0.002 0.000 0.194 77 E C 1.959 178.594 176.600 0.059 0.000 0.994 77 E CA 1.571 57.958 56.400 -0.020 0.000 0.801 77 E CB -0.033 29.641 29.700 -0.042 0.000 0.743 77 E HN 0.126 nan 8.360 nan 0.000 0.453 78 R N -0.505 120.003 120.500 0.014 0.000 2.070 78 R HA -0.071 4.267 4.340 -0.002 0.000 0.232 78 R C 2.554 178.849 176.300 -0.008 0.000 1.138 78 R CA 1.725 57.829 56.100 0.007 0.000 0.936 78 R CB -0.448 29.848 30.300 -0.007 0.000 0.839 78 R HN 0.249 nan 8.270 nan 0.000 0.429 79 L N -0.349 120.857 121.223 -0.029 0.000 2.131 79 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 79 L C 2.194 178.990 176.870 -0.124 0.000 1.092 79 L CA 0.967 55.765 54.840 -0.069 0.000 0.759 79 L CB -0.364 41.648 42.059 -0.078 0.000 0.903 79 L HN 0.225 nan 8.230 nan 0.000 0.435 80 F N 0.621 120.411 119.950 -0.266 0.000 2.146 80 F HA -0.194 4.331 4.527 -0.002 0.000 0.298 80 F C 2.368 178.030 175.800 -0.230 0.000 1.096 80 F CA 1.324 59.094 58.000 -0.384 0.000 1.275 80 F CB -0.216 38.579 39.000 -0.343 0.000 1.008 80 F HN -0.018 nan 8.300 nan 0.000 0.480 81 A N 0.528 123.275 122.820 -0.122 0.000 1.929 81 A HA -0.064 4.255 4.320 -0.002 0.000 0.216 81 A C 2.308 179.805 177.584 -0.145 0.000 1.176 81 A CA 2.091 54.040 52.037 -0.148 0.000 0.628 81 A CB -1.320 17.685 19.000 0.009 0.000 0.816 81 A HN 0.423 nan 8.150 nan 0.000 0.444 82 K N -0.327 120.009 120.400 -0.107 0.000 2.057 82 K HA -0.046 4.273 4.320 -0.002 0.000 0.207 82 K C 1.957 178.499 176.600 -0.095 0.000 1.049 82 K CA 1.978 58.221 56.287 -0.073 0.000 0.931 82 K CB -0.853 31.618 32.500 -0.048 0.000 0.714 82 K HN 0.625 nan 8.250 nan 0.000 0.440 83 M N -0.312 119.191 119.600 -0.162 0.000 2.200 83 M HA -0.029 4.450 4.480 -0.002 0.000 0.265 83 M C 2.387 178.616 176.300 -0.120 0.000 1.066 83 M CA 1.587 56.801 55.300 -0.144 0.000 1.127 83 M CB 0.016 32.524 32.600 -0.154 0.000 1.379 83 M HN 0.517 nan 8.290 nan 0.000 0.420 84 E N 0.398 120.476 120.200 -0.203 0.000 2.150 84 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 84 E C 2.018 178.583 176.600 -0.058 0.000 0.985 84 E CA 0.819 57.138 56.400 -0.135 0.000 0.814 84 E CB 0.129 29.614 29.700 -0.359 0.000 0.752 84 E HN 0.349 nan 8.360 nan 0.000 0.466 85 E N 1.551 121.710 120.200 -0.070 0.000 2.031 85 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 85 E C 0.482 177.076 176.600 -0.011 0.000 0.994 85 E CA 1.527 57.912 56.400 -0.025 0.000 0.800 85 E CB -0.148 29.544 29.700 -0.014 0.000 0.752 85 E HN 0.303 nan 8.360 nan 0.000 0.447 86 D N -0.666 119.710 120.400 -0.040 0.000 3.032 86 D HA 0.087 4.726 4.640 -0.002 0.000 0.241 86 D C 0.954 177.124 176.300 -0.217 0.000 1.196 86 D CA 0.213 54.186 54.000 -0.045 0.000 0.927 86 D CB -0.172 40.674 40.800 0.076 0.000 1.129 86 D HN 0.141 nan 8.370 nan 0.000 0.458 87 G N -0.741 108.002 108.800 -0.094 0.000 2.776 87 G HA2 -0.065 3.893 3.960 -0.002 0.000 0.209 87 G HA3 -0.065 3.893 3.960 -0.002 0.000 0.209 87 G C 1.126 175.994 174.900 -0.054 0.000 1.145 87 G CA 0.397 45.438 45.100 -0.099 0.000 0.791 87 G HN 0.520 nan 8.290 nan 0.000 0.530 88 D N 0.522 120.947 120.400 0.042 0.000 2.317 88 D HA 0.184 4.823 4.640 -0.002 0.000 0.211 88 D C 1.657 178.092 176.300 0.225 0.000 0.966 88 D CA 1.030 55.111 54.000 0.136 0.000 0.876 88 D CB -0.451 40.467 40.800 0.196 0.000 0.927 88 D HN 0.664 nan 8.370 nan 0.000 0.519 89 F N -2.602 117.341 119.950 -0.011 0.000 2.839 89 F HA 0.387 4.912 4.527 -0.002 0.000 0.355 89 F C 0.019 175.795 175.800 -0.040 0.000 0.904 89 F CA -0.379 57.616 58.000 -0.009 0.000 1.098 89 F CB 0.813 39.818 39.000 0.008 0.000 0.982 89 F HN -0.074 nan 8.300 nan 0.000 0.600 90 V N 2.713 122.247 119.914 -0.634 0.000 2.383 90 V HA 0.731 4.850 4.120 -0.002 0.000 0.275 90 V C 0.526 176.349 176.094 -0.452 0.000 1.036 90 V CA -0.323 61.678 62.300 -0.498 0.000 0.889 90 V CB 0.628 32.160 31.823 -0.485 0.000 0.985 90 V HN 0.422 nan 8.190 nan 0.000 0.459 91 G N 5.072 113.394 108.800 -0.795 0.000 2.400 91 G HA2 0.735 4.694 3.960 -0.002 0.000 0.333 91 G HA3 0.735 4.694 3.960 -0.002 0.000 0.333 91 G C -0.927 173.389 174.900 -0.973 0.000 1.143 91 G CA -0.579 43.833 45.100 -1.147 0.000 0.914 91 G HN 0.819 nan 8.290 nan 0.000 0.480 92 W N -0.314 120.653 121.300 -0.555 0.000 3.032 92 W HA 0.804 5.463 4.660 -0.002 0.000 0.341 92 W C -0.955 175.487 176.519 -0.128 0.000 1.202 92 W CA -1.434 55.631 57.345 -0.467 0.000 1.132 92 W CB 1.596 30.404 29.460 -1.087 0.000 1.465 92 W HN 1.108 nan 8.180 nan 0.000 0.576 93 A N 1.917 124.921 122.820 0.308 0.000 2.577 93 A HA 0.741 5.060 4.320 -0.002 0.000 0.297 93 A C -2.045 175.712 177.584 0.289 0.000 1.060 93 A CA -0.856 51.330 52.037 0.247 0.000 0.697 93 A CB 1.407 20.481 19.000 0.123 0.000 1.281 93 A HN 0.657 nan 8.150 nan 0.000 0.402 94 L N 1.306 122.687 121.223 0.264 0.000 2.370 94 L HA 0.647 4.986 4.340 -0.002 0.000 0.266 94 L C -0.858 176.089 176.870 0.128 0.000 1.002 94 L CA -0.696 54.267 54.840 0.206 0.000 0.818 94 L CB 2.354 44.538 42.059 0.209 0.000 1.325 94 L HN 0.742 nan 8.230 nan 0.000 0.418 95 D N 1.891 122.376 120.400 0.142 0.000 2.421 95 D HA 0.177 4.815 4.640 -0.002 0.000 0.254 95 D C -1.342 175.029 176.300 0.119 0.000 1.238 95 D CA -0.158 53.904 54.000 0.103 0.000 0.919 95 D CB 2.666 43.516 40.800 0.083 0.000 1.152 95 D HN 0.210 nan 8.370 nan 0.000 0.552 96 V N 5.694 125.657 119.914 0.082 0.000 2.389 96 V HA 0.290 4.408 4.120 -0.002 0.000 0.264 96 V C -0.564 175.558 176.094 0.047 0.000 1.049 96 V CA -0.101 62.236 62.300 0.063 0.000 0.932 96 V CB 0.600 32.449 31.823 0.044 0.000 1.011 96 V HN 0.345 nan 8.190 nan 0.000 0.475 97 L N 7.306 128.557 121.223 0.046 0.000 2.276 97 L HA 0.460 4.799 4.340 -0.002 0.000 0.286 97 L C 0.754 177.612 176.870 -0.020 0.000 1.061 97 L CA 0.412 55.268 54.840 0.027 0.000 0.807 97 L CB 1.714 43.803 42.059 0.050 0.000 1.177 97 L HN 0.830 nan 8.230 nan 0.000 0.429 98 S N 2.862 118.551 115.700 -0.020 0.000 2.576 98 S HA 0.279 4.747 4.470 -0.002 0.000 0.276 98 S C -1.881 172.660 174.600 -0.097 0.000 1.339 98 S CA -1.001 57.173 58.200 -0.044 0.000 1.039 98 S CB 0.740 63.939 63.200 -0.002 0.000 0.902 98 S HN 0.449 nan 8.310 nan 0.000 0.516 99 P HA -0.071 nan 4.420 nan 0.000 0.218 99 P C 1.217 178.456 177.300 -0.102 0.000 1.149 99 P CA 1.097 64.051 63.100 -0.244 0.000 0.817 99 P CB -0.068 31.418 31.700 -0.356 0.000 0.785 100 N N -0.438 118.247 118.700 -0.025 0.000 2.058 100 N HA -0.154 4.584 4.740 -0.002 0.000 0.191 100 N C 1.567 177.081 175.510 0.007 0.000 1.037 100 N CA 0.917 53.979 53.050 0.020 0.000 0.848 100 N CB -0.949 37.561 38.487 0.038 0.000 1.021 100 N HN -0.083 nan 8.380 nan 0.000 0.422 101 L N 0.503 121.728 121.223 0.004 0.000 2.046 101 L HA 0.045 4.384 4.340 -0.002 0.000 0.208 101 L C 1.855 178.745 176.870 0.034 0.000 1.077 101 L CA 1.446 56.297 54.840 0.018 0.000 0.747 101 L CB -0.589 41.484 42.059 0.023 0.000 0.896 101 L HN 0.310 nan 8.230 nan 0.000 0.432 102 I N -1.014 119.561 120.570 0.009 0.000 2.179 102 I HA -0.308 3.860 4.170 -0.002 0.000 0.242 102 I C 2.444 178.593 176.117 0.054 0.000 1.088 102 I CA 1.396 62.708 61.300 0.021 0.000 1.357 102 I CB -0.576 37.383 38.000 -0.068 0.000 1.051 102 I HN 0.234 nan 8.210 nan 0.000 0.409 103 S N 0.471 116.190 115.700 0.031 0.000 2.354 103 S HA -0.231 4.237 4.470 -0.002 0.000 0.219 103 S C 2.196 176.827 174.600 0.051 0.000 1.035 103 S CA 2.362 60.611 58.200 0.081 0.000 1.037 103 S CB -0.709 62.560 63.200 0.115 0.000 0.956 103 S HN 0.658 nan 8.310 nan 0.000 0.428 104 T N 0.218 114.780 114.554 0.012 0.000 2.720 104 T HA -0.098 4.250 4.350 -0.002 0.000 0.268 104 T C 1.974 176.682 174.700 0.014 0.000 1.037 104 T CA 1.763 63.854 62.100 -0.015 0.000 1.144 104 T CB -0.726 68.126 68.868 -0.027 0.000 0.864 104 T HN 0.210 nan 8.240 nan 0.000 0.444 105 S N 1.412 117.156 115.700 0.073 0.000 2.356 105 S HA 0.049 4.517 4.470 -0.002 0.000 0.223 105 S C 2.069 176.801 174.600 0.220 0.000 1.032 105 S CA 1.672 59.978 58.200 0.177 0.000 1.005 105 S CB -0.447 62.950 63.200 0.329 0.000 0.867 105 S HN 0.547 nan 8.310 nan 0.000 0.449 106 M N 0.252 119.945 119.600 0.156 0.000 2.506 106 M HA 0.154 4.632 4.480 -0.002 0.000 0.260 106 M C 0.716 177.053 176.300 0.061 0.000 1.104 106 M CA 0.841 56.212 55.300 0.117 0.000 1.112 106 M CB -0.097 32.575 32.600 0.121 0.000 1.401 106 M HN 0.154 nan 8.290 nan 0.000 0.473 107 L N 0.152 121.388 121.223 0.022 0.000 2.872 107 L HA 0.324 4.663 4.340 -0.002 0.000 0.245 107 L C 0.989 177.786 176.870 -0.122 0.000 1.211 107 L CA -0.770 54.035 54.840 -0.060 0.000 1.013 107 L CB -0.356 41.652 42.059 -0.085 0.000 1.326 107 L HN 0.112 nan 8.230 nan 0.000 0.525 108 G N -0.324 108.437 108.800 -0.065 0.000 2.599 108 G HA2 0.108 4.067 3.960 -0.002 0.000 0.264 108 G HA3 0.108 4.067 3.960 -0.002 0.000 0.264 108 G C 0.726 175.575 174.900 -0.085 0.000 1.200 108 G CA -0.399 44.650 45.100 -0.085 0.000 0.896 108 G HN 0.224 nan 8.290 nan 0.000 0.536 109 R N -0.675 119.776 120.500 -0.080 0.000 2.148 109 R HA -0.000 4.338 4.340 -0.002 0.000 0.223 109 R C 0.400 176.681 176.300 -0.032 0.000 1.088 109 R CA 0.401 56.467 56.100 -0.056 0.000 0.985 109 R CB -0.138 30.138 30.300 -0.040 0.000 0.880 109 R HN 0.242 nan 8.270 nan 0.000 0.451 110 V N 3.210 123.105 119.914 -0.031 0.000 2.408 110 V HA 0.093 4.211 4.120 -0.002 0.000 0.267 110 V C -0.179 175.925 176.094 0.017 0.000 1.047 110 V CA -0.205 62.086 62.300 -0.015 0.000 0.937 110 V CB 1.144 32.943 31.823 -0.039 0.000 0.999 110 V HN 0.234 nan 8.190 nan 0.000 0.472 111 K N 4.558 124.978 120.400 0.033 0.000 2.448 111 K HA 0.176 4.495 4.320 -0.002 0.000 0.278 111 K C -0.769 175.917 176.600 0.143 0.000 1.009 111 K CA 0.338 56.659 56.287 0.057 0.000 0.995 111 K CB 0.264 32.781 32.500 0.029 0.000 0.917 111 K HN 0.640 nan 8.250 nan 0.000 0.481 112 Y N 3.418 123.698 120.300 -0.032 0.000 2.412 112 Y HA 0.117 4.665 4.550 -0.002 0.000 0.339 112 Y C -1.070 174.811 175.900 -0.032 0.000 1.151 112 Y CA -1.280 56.800 58.100 -0.033 0.000 1.355 112 Y CB 0.024 38.466 38.460 -0.030 0.000 1.120 112 Y HN 0.760 nan 8.280 nan 0.000 0.529 113 N N 2.232 120.811 118.700 -0.201 0.000 2.326 113 N HA 0.077 4.816 4.740 -0.002 0.000 0.239 113 N C 0.916 176.224 175.510 -0.336 0.000 1.301 113 N CA -0.396 52.524 53.050 -0.217 0.000 0.909 113 N CB 0.769 39.155 38.487 -0.168 0.000 1.156 113 N HN 0.504 nan 8.380 nan 0.000 0.462 114 L N 0.690 121.783 121.223 -0.218 0.000 1.997 114 L HA -0.229 4.110 4.340 -0.002 0.000 0.216 114 L C 1.849 178.543 176.870 -0.292 0.000 1.074 114 L CA 1.927 56.657 54.840 -0.182 0.000 0.763 114 L CB -1.588 40.405 42.059 -0.110 0.000 0.890 114 L HN 0.855 nan 8.230 nan 0.000 0.434 115 N N -1.328 117.158 118.700 -0.357 0.000 2.061 115 N HA -0.201 4.538 4.740 -0.002 0.000 0.193 115 N C 1.861 176.938 175.510 -0.722 0.000 1.030 115 N CA 1.845 54.544 53.050 -0.585 0.000 0.856 115 N CB -0.171 38.057 38.487 -0.432 0.000 1.023 115 N HN 0.416 nan 8.380 nan 0.000 0.424 116 S N -0.112 115.288 115.700 -0.500 0.000 2.355 116 S HA -0.095 4.374 4.470 -0.002 0.000 0.222 116 S C 1.775 176.085 174.600 -0.485 0.000 1.031 116 S CA 0.880 58.818 58.200 -0.436 0.000 0.993 116 S CB -0.505 62.417 63.200 -0.463 0.000 0.859 116 S HN 0.370 nan 8.310 nan 0.000 0.453 117 L N 2.004 122.821 121.223 -0.676 0.000 2.042 117 L HA -0.087 4.252 4.340 -0.002 0.000 0.210 117 L C 2.116 178.884 176.870 -0.169 0.000 1.076 117 L CA 1.687 56.295 54.840 -0.387 0.000 0.749 117 L CB -1.029 40.860 42.059 -0.284 0.000 0.893 117 L HN 0.144 nan 8.230 nan 0.000 0.432 118 S N -0.773 114.812 115.700 -0.191 0.000 2.363 118 S HA -0.222 4.247 4.470 -0.002 0.000 0.218 118 S C 1.878 176.415 174.600 -0.106 0.000 1.035 118 S CA 1.509 59.681 58.200 -0.047 0.000 1.043 118 S CB -0.740 62.422 63.200 -0.064 0.000 0.986 118 S HN 0.613 nan 8.310 nan 0.000 0.423 119 H N 1.686 120.679 119.070 -0.128 0.000 2.387 119 H HA -0.009 4.546 4.556 -0.002 0.000 0.299 119 H C 1.822 177.126 175.328 -0.040 0.000 1.099 119 H CA 1.242 57.262 56.048 -0.047 0.000 1.315 119 H CB -0.857 28.876 29.762 -0.048 0.000 1.380 119 H HN 0.342 nan 8.280 nan 0.000 0.513 120 D N -0.218 120.208 120.400 0.043 0.000 2.144 120 D HA -0.094 4.544 4.640 -0.002 0.000 0.199 120 D C 1.963 178.245 176.300 -0.031 0.000 0.984 120 D CA 1.293 55.304 54.000 0.018 0.000 0.834 120 D CB -0.418 40.423 40.800 0.068 0.000 0.955 120 D HN 0.320 nan 8.370 nan 0.000 0.465 121 T N 0.517 114.987 114.554 -0.140 0.000 2.746 121 T HA -0.095 4.254 4.350 -0.002 0.000 0.267 121 T C 1.995 176.480 174.700 -0.359 0.000 1.039 121 T CA 1.374 63.313 62.100 -0.269 0.000 1.142 121 T CB -0.204 68.443 68.868 -0.369 0.000 0.866 121 T HN 0.196 nan 8.240 nan 0.000 0.444 122 A N 1.489 124.051 122.820 -0.430 0.000 1.877 122 A HA 0.133 4.452 4.320 -0.002 0.000 0.216 122 A C 2.655 180.277 177.584 0.063 0.000 1.186 122 A CA 1.874 53.825 52.037 -0.144 0.000 0.620 122 A CB -1.163 17.910 19.000 0.123 0.000 0.822 122 A HN 0.499 nan 8.150 nan 0.000 0.443 123 A N -0.476 122.428 122.820 0.140 0.000 1.908 123 A HA 0.056 4.375 4.320 -0.002 0.000 0.218 123 A C 2.426 180.201 177.584 0.318 0.000 1.181 123 A CA 2.103 54.338 52.037 0.331 0.000 0.627 123 A CB -1.434 17.637 19.000 0.119 0.000 0.818 123 A HN 0.772 nan 8.150 nan 0.000 0.445 124 G N -0.578 108.315 108.800 0.155 0.000 2.408 124 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.217 124 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.217 124 G C 1.561 176.556 174.900 0.158 0.000 1.150 124 G CA 0.961 46.150 45.100 0.147 0.000 0.776 124 G HN 0.427 nan 8.290 nan 0.000 0.542 125 L N -0.063 121.228 121.223 0.114 0.000 2.109 125 L HA 0.076 4.415 4.340 -0.002 0.000 0.207 125 L C 2.788 179.739 176.870 0.135 0.000 1.086 125 L CA 0.524 55.445 54.840 0.135 0.000 0.760 125 L CB -0.238 41.897 42.059 0.128 0.000 0.910 125 L HN 0.203 nan 8.230 nan 0.000 0.437 126 I N -0.678 119.918 120.570 0.043 0.000 2.315 126 I HA -0.282 3.887 4.170 -0.002 0.000 0.248 126 I C 2.598 178.674 176.117 -0.067 0.000 1.117 126 I CA 0.911 62.123 61.300 -0.146 0.000 1.404 126 I CB -0.195 37.495 38.000 -0.517 0.000 1.071 126 I HN 0.261 nan 8.210 nan 0.000 0.419 127 Q N 0.544 120.448 119.800 0.173 0.000 2.124 127 Q HA -0.266 4.073 4.340 -0.002 0.000 0.202 127 Q C 2.148 178.220 176.000 0.119 0.000 0.977 127 Q CA 1.791 57.742 55.803 0.246 0.000 0.850 127 Q CB -0.562 28.370 28.738 0.324 0.000 0.901 127 Q HN 0.569 nan 8.270 nan 0.000 0.429 128 Y N 0.090 120.402 120.300 0.020 0.000 2.128 128 Y HA -0.248 4.301 4.550 -0.002 0.000 0.284 128 Y C 1.993 177.847 175.900 -0.076 0.000 1.154 128 Y CA 2.042 60.133 58.100 -0.015 0.000 1.149 128 Y CB -0.808 37.650 38.460 -0.003 0.000 0.976 128 Y HN 0.177 nan 8.280 nan 0.000 0.505 129 A N 0.416 123.109 122.820 -0.212 0.000 1.908 129 A HA -0.182 4.136 4.320 -0.002 0.000 0.218 129 A C 2.365 179.724 177.584 -0.376 0.000 1.181 129 A CA 1.979 53.773 52.037 -0.405 0.000 0.627 129 A CB -1.193 17.595 19.000 -0.353 0.000 0.818 129 A HN 0.579 nan 8.150 nan 0.000 0.445 130 L N -0.505 120.579 121.223 -0.232 0.000 2.027 130 L HA -0.178 4.161 4.340 -0.002 0.000 0.206 130 L C 1.920 178.687 176.870 -0.172 0.000 1.074 130 L CA 1.443 56.182 54.840 -0.168 0.000 0.745 130 L CB -0.655 41.364 42.059 -0.065 0.000 0.898 130 L HN 0.311 nan 8.230 nan 0.000 0.433 131 D N -0.577 119.720 120.400 -0.172 0.000 2.263 131 D HA -0.155 4.484 4.640 -0.002 0.000 0.208 131 D C 2.039 178.197 176.300 -0.237 0.000 0.971 131 D CA 0.801 54.703 54.000 -0.163 0.000 0.867 131 D CB -0.093 40.648 40.800 -0.099 0.000 0.929 131 D HN 0.282 nan 8.370 nan 0.000 0.492 132 Q N 0.316 119.889 119.800 -0.378 0.000 2.403 132 Q HA 0.050 4.389 4.340 -0.002 0.000 0.203 132 Q C 0.090 175.940 176.000 -0.250 0.000 0.932 132 Q CA 0.018 55.597 55.803 -0.374 0.000 0.945 132 Q CB -0.073 28.332 28.738 -0.555 0.000 1.045 132 Q HN 0.267 nan 8.270 nan 0.000 0.511 133 N N -0.910 117.663 118.700 -0.212 0.000 2.818 133 N HA -0.135 4.603 4.740 -0.002 0.000 0.250 133 N C -0.668 174.745 175.510 -0.163 0.000 1.108 133 N CA 0.469 53.427 53.050 -0.153 0.000 0.745 133 N CB -2.031 36.391 38.487 -0.109 0.000 1.104 133 N HN 0.045 nan 8.380 nan 0.000 0.557 134 V N 1.715 121.484 119.914 -0.242 0.000 2.479 134 V HA 0.012 4.131 4.120 -0.002 0.000 0.281 134 V C 1.443 177.427 176.094 -0.184 0.000 1.031 134 V CA -0.200 61.942 62.300 -0.262 0.000 1.038 134 V CB 1.069 32.567 31.823 -0.543 0.000 0.981 134 V HN 0.239 nan 8.190 nan 0.000 0.478 135 N N 5.071 123.705 118.700 -0.110 0.000 3.085 135 N HA -0.015 4.724 4.740 -0.002 0.000 0.313 135 N C -0.143 175.318 175.510 -0.082 0.000 1.277 135 N CA 0.016 53.019 53.050 -0.079 0.000 1.150 135 N CB -0.403 38.059 38.487 -0.042 0.000 1.437 135 N HN 0.499 nan 8.380 nan 0.000 0.558 136 V N 1.156 120.995 119.914 -0.125 0.000 2.529 136 V HA 0.023 4.142 4.120 -0.002 0.000 0.292 136 V C 1.689 177.714 176.094 -0.116 0.000 1.028 136 V CA 0.679 62.898 62.300 -0.134 0.000 1.074 136 V CB 0.551 32.259 31.823 -0.192 0.000 0.958 136 V HN 0.630 nan 8.190 nan 0.000 0.481 137 T N 0.734 115.223 114.554 -0.108 0.000 2.955 137 T HA 0.250 4.598 4.350 -0.002 0.000 0.251 137 T C 0.343 174.953 174.700 -0.151 0.000 1.002 137 T CA -0.022 62.017 62.100 -0.101 0.000 0.970 137 T CB 0.379 69.209 68.868 -0.063 0.000 1.091 137 T HN 0.535 nan 8.240 nan 0.000 0.495 138 Q N 0.898 120.568 119.800 -0.216 0.000 2.280 138 Q HA 0.589 4.927 4.340 -0.002 0.000 0.259 138 Q C -2.186 173.490 176.000 -0.540 0.000 0.964 138 Q CA -0.536 55.036 55.803 -0.385 0.000 0.844 138 Q CB 2.266 30.781 28.738 -0.373 0.000 1.334 138 Q HN 0.183 nan 8.270 nan 0.000 0.423 139 V N 4.576 124.110 119.914 -0.633 0.000 2.513 139 V HA 0.663 4.782 4.120 -0.002 0.000 0.299 139 V C -0.951 174.673 176.094 -0.783 0.000 1.035 139 V CA -0.500 61.460 62.300 -0.566 0.000 0.889 139 V CB 1.248 32.832 31.823 -0.398 0.000 0.988 139 V HN 0.703 nan 8.190 nan 0.000 0.440 140 F N 3.065 122.860 119.950 -0.259 0.000 2.507 140 F HA 0.685 5.211 4.527 -0.002 0.000 0.328 140 F C -0.177 175.540 175.800 -0.139 0.000 1.136 140 F CA -0.883 56.907 58.000 -0.349 0.000 0.930 140 F CB 2.018 40.561 39.000 -0.761 0.000 1.166 140 F HN 0.152 nan 8.300 nan 0.000 0.436 141 V N 2.100 122.060 119.914 0.076 0.000 2.487 141 V HA 0.317 4.436 4.120 -0.002 0.000 0.298 141 V C -0.538 175.667 176.094 0.186 0.000 1.028 141 V CA -0.815 61.546 62.300 0.102 0.000 0.860 141 V CB 1.760 33.551 31.823 -0.054 0.000 0.991 141 V HN 0.600 nan 8.190 nan 0.000 0.427 142 D N 2.556 123.092 120.400 0.227 0.000 2.341 142 D HA 0.534 5.173 4.640 -0.002 0.000 0.245 142 D C 0.001 176.454 176.300 0.256 0.000 1.106 142 D CA 0.564 54.695 54.000 0.220 0.000 0.905 142 D CB 1.737 42.642 40.800 0.174 0.000 1.202 142 D HN 0.718 nan 8.370 nan 0.000 0.426 143 T N 0.491 115.179 114.554 0.222 0.000 2.754 143 T HA 0.557 4.906 4.350 -0.002 0.000 0.296 143 T C -1.518 173.267 174.700 0.142 0.000 1.205 143 T CA -0.626 61.613 62.100 0.231 0.000 1.009 143 T CB 0.792 69.853 68.868 0.322 0.000 1.368 143 T HN 0.226 nan 8.240 nan 0.000 0.509 144 V N 0.844 120.827 119.914 0.115 0.000 2.325 144 V HA 0.866 4.985 4.120 -0.002 0.000 0.280 144 V C 0.595 176.728 176.094 0.064 0.000 1.016 144 V CA 0.160 62.503 62.300 0.071 0.000 0.818 144 V CB -0.071 31.780 31.823 0.046 0.000 1.019 144 V HN 1.616 nan 8.190 nan 0.000 0.434 145 G N 3.928 112.764 108.800 0.061 0.000 2.796 145 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.226 145 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.226 145 G C -0.024 174.921 174.900 0.074 0.000 1.381 145 G CA -0.370 44.762 45.100 0.054 0.000 0.867 145 G HN 1.460 nan 8.290 nan 0.000 0.552 146 M N 0.776 120.413 119.600 0.062 0.000 3.189 146 M HA -0.156 4.323 4.480 -0.002 0.000 0.365 146 M C -0.952 175.410 176.300 0.103 0.000 1.434 146 M CA 0.957 56.299 55.300 0.070 0.000 0.938 146 M CB -0.230 32.404 32.600 0.057 0.000 1.511 146 M HN 0.425 nan 8.290 nan 0.000 0.473 147 P HA -0.092 nan 4.420 nan 0.000 0.225 147 P C 0.574 177.953 177.300 0.131 0.000 1.156 147 P CA 0.867 64.054 63.100 0.145 0.000 0.787 147 P CB 0.235 32.009 31.700 0.124 0.000 0.802 148 E N -0.026 120.231 120.200 0.096 0.000 2.017 148 E HA -0.219 4.130 4.350 -0.002 0.000 0.220 148 E C 1.976 178.630 176.600 0.090 0.000 1.032 148 E CA 2.299 58.746 56.400 0.077 0.000 0.888 148 E CB -1.981 27.755 29.700 0.060 0.000 0.801 148 E HN 0.145 nan 8.360 nan 0.000 0.503 149 T N 0.173 114.787 114.554 0.099 0.000 2.714 149 T HA -0.263 4.085 4.350 -0.002 0.000 0.268 149 T C 1.631 176.432 174.700 0.168 0.000 1.036 149 T CA 1.775 63.941 62.100 0.110 0.000 1.148 149 T CB -0.549 68.380 68.868 0.100 0.000 0.856 149 T HN 0.204 nan 8.240 nan 0.000 0.462 150 Y N 1.607 121.909 120.300 0.003 0.000 2.200 150 Y HA -0.075 4.474 4.550 -0.002 0.000 0.290 150 Y C 2.594 178.467 175.900 -0.044 0.000 1.137 150 Y CA 1.019 59.076 58.100 -0.072 0.000 1.163 150 Y CB -0.844 37.530 38.460 -0.144 0.000 0.988 150 Y HN 0.250 nan 8.280 nan 0.000 0.518 151 Q N -0.432 119.355 119.800 -0.022 0.000 2.084 151 Q HA -0.149 4.189 4.340 -0.002 0.000 0.202 151 Q C 2.381 178.366 176.000 -0.024 0.000 0.978 151 Q CA 1.597 57.349 55.803 -0.085 0.000 0.844 151 Q CB -0.252 28.466 28.738 -0.033 0.000 0.898 151 Q HN 0.524 nan 8.270 nan 0.000 0.426 152 A N 0.890 123.725 122.820 0.025 0.000 1.841 152 A HA -0.258 4.060 4.320 -0.002 0.000 0.216 152 A C 2.022 179.634 177.584 0.047 0.000 1.199 152 A CA 1.848 53.908 52.037 0.037 0.000 0.621 152 A CB -0.591 18.439 19.000 0.050 0.000 0.835 152 A HN 0.322 nan 8.150 nan 0.000 0.445 153 R N -1.293 119.251 120.500 0.073 0.000 2.091 153 R HA -0.094 4.245 4.340 -0.002 0.000 0.238 153 R C 2.063 178.410 176.300 0.078 0.000 1.136 153 R CA 1.444 57.594 56.100 0.083 0.000 0.959 153 R CB -0.529 29.848 30.300 0.129 0.000 0.856 153 R HN 0.438 nan 8.270 nan 0.000 0.437 154 L N 0.388 121.647 121.223 0.060 0.000 2.044 154 L HA -0.132 4.206 4.340 -0.002 0.000 0.205 154 L C 2.371 179.350 176.870 0.181 0.000 1.075 154 L CA 1.739 56.645 54.840 0.109 0.000 0.747 154 L CB -0.585 41.412 42.059 -0.104 0.000 0.903 154 L HN 0.098 nan 8.230 nan 0.000 0.435 155 Q N -0.638 119.204 119.800 0.070 0.000 2.050 155 Q HA -0.273 4.065 4.340 -0.002 0.000 0.202 155 Q C 2.293 178.332 176.000 0.064 0.000 0.980 155 Q CA 2.083 57.927 55.803 0.067 0.000 0.840 155 Q CB -0.268 28.480 28.738 0.016 0.000 0.898 155 Q HN 0.557 nan 8.270 nan 0.000 0.424 156 Q N -1.026 118.799 119.800 0.043 0.000 2.077 156 Q HA -0.261 4.078 4.340 -0.002 0.000 0.206 156 Q C 2.076 178.067 176.000 -0.015 0.000 0.989 156 Q CA 1.898 57.711 55.803 0.018 0.000 0.853 156 Q CB -0.358 28.394 28.738 0.025 0.000 0.907 156 Q HN 0.674 nan 8.270 nan 0.000 0.418 157 H N -1.294 117.676 119.070 -0.167 0.000 2.389 157 H HA -0.087 4.467 4.556 -0.002 0.000 0.299 157 H C -0.207 174.771 175.328 -0.584 0.000 1.081 157 H CA 0.941 56.740 56.048 -0.414 0.000 1.345 157 H CB 0.193 29.598 29.762 -0.595 0.000 1.393 157 H HN 0.230 nan 8.280 nan 0.000 0.520 158 F N 0.966 120.894 119.950 -0.037 0.000 2.366 158 F HA 0.272 4.797 4.527 -0.002 0.000 0.328 158 F C -1.815 173.937 175.800 -0.080 0.000 1.180 158 F CA -2.073 55.874 58.000 -0.088 0.000 1.232 158 F CB 1.228 40.195 39.000 -0.055 0.000 1.513 158 F HN 0.074 nan 8.300 nan 0.000 0.540 159 P HA 0.008 nan 4.420 nan 0.000 0.242 159 P C 1.551 178.849 177.300 -0.003 0.000 1.197 159 P CA 0.628 63.726 63.100 -0.004 0.000 0.765 159 P CB 0.329 32.008 31.700 -0.035 0.000 0.936 160 G N -0.313 108.490 108.800 0.006 0.000 3.042 160 G HA2 0.263 4.221 3.960 -0.002 0.000 0.212 160 G HA3 0.263 4.221 3.960 -0.002 0.000 0.212 160 G C 0.519 175.407 174.900 -0.020 0.000 1.166 160 G CA -0.035 45.059 45.100 -0.010 0.000 0.767 160 G HN 0.343 nan 8.290 nan 0.000 0.546 161 I N -3.439 117.122 120.570 -0.016 0.000 3.074 161 I HA 0.708 4.877 4.170 -0.002 0.000 0.310 161 I C -1.344 174.726 176.117 -0.077 0.000 1.153 161 I CA -1.529 59.733 61.300 -0.064 0.000 0.993 161 I CB 2.270 40.206 38.000 -0.106 0.000 1.237 161 I HN -0.237 nan 8.210 nan 0.000 0.443 162 E N 2.238 122.361 120.200 -0.127 0.000 2.259 162 E HA 0.508 4.857 4.350 -0.002 0.000 0.281 162 E C -1.394 175.073 176.600 -0.222 0.000 1.027 162 E CA -0.348 55.967 56.400 -0.142 0.000 0.838 162 E CB 1.477 31.089 29.700 -0.146 0.000 1.066 162 E HN 0.496 nan 8.360 nan 0.000 0.401 163 V N 4.673 124.480 119.914 -0.177 0.000 2.407 163 V HA 0.390 4.508 4.120 -0.002 0.000 0.291 163 V C -0.502 175.480 176.094 -0.186 0.000 1.018 163 V CA -0.799 61.372 62.300 -0.215 0.000 0.842 163 V CB 1.759 33.508 31.823 -0.125 0.000 0.996 163 V HN 0.749 nan 8.190 nan 0.000 0.426 164 T N 4.189 118.602 114.554 -0.235 0.000 2.779 164 T HA 0.621 4.970 4.350 -0.002 0.000 0.280 164 T C -0.372 174.324 174.700 -0.006 0.000 0.987 164 T CA -0.509 61.556 62.100 -0.059 0.000 0.966 164 T CB 1.792 70.710 68.868 0.082 0.000 0.933 164 T HN 0.310 nan 8.240 nan 0.000 0.442 165 V N 4.850 124.774 119.914 0.016 0.000 2.376 165 V HA 0.493 4.612 4.120 -0.002 0.000 0.287 165 V C -0.207 175.966 176.094 0.132 0.000 1.015 165 V CA -0.744 61.568 62.300 0.021 0.000 0.834 165 V CB 1.138 32.880 31.823 -0.135 0.000 1.001 165 V HN 0.739 nan 8.190 nan 0.000 0.428 166 K N 2.703 123.227 120.400 0.207 0.000 2.426 166 K HA 0.664 4.983 4.320 -0.002 0.000 0.251 166 K C 0.718 177.422 176.600 0.172 0.000 0.941 166 K CA -0.540 55.866 56.287 0.198 0.000 0.808 166 K CB 2.791 35.440 32.500 0.248 0.000 1.265 166 K HN 0.528 nan 8.250 nan 0.000 0.432 167 A N 1.868 124.761 122.820 0.122 0.000 2.014 167 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 167 A C 0.982 178.610 177.584 0.074 0.000 1.163 167 A CA 1.296 53.393 52.037 0.101 0.000 0.652 167 A CB -0.220 18.825 19.000 0.075 0.000 0.808 167 A HN 0.602 nan 8.150 nan 0.000 0.449 168 K N 0.407 120.836 120.400 0.048 0.000 2.500 168 K HA 0.546 4.864 4.320 -0.002 0.000 0.206 168 K C 1.203 177.795 176.600 -0.015 0.000 1.034 168 K CA 0.594 56.881 56.287 -0.000 0.000 1.179 168 K CB -0.341 32.133 32.500 -0.044 0.000 0.884 168 K HN 0.250 nan 8.250 nan 0.000 0.493 169 A N 2.068 124.945 122.820 0.094 0.000 1.940 169 A HA -0.239 4.079 4.320 -0.002 0.000 0.219 169 A C 1.349 179.017 177.584 0.140 0.000 1.176 169 A CA 1.942 54.104 52.037 0.208 0.000 0.631 169 A CB -0.592 18.653 19.000 0.409 0.000 0.814 169 A HN 0.550 nan 8.150 nan 0.000 0.446 170 D N -0.461 119.994 120.400 0.092 0.000 2.384 170 D HA -0.032 4.607 4.640 -0.002 0.000 0.222 170 D C 1.203 177.502 176.300 -0.001 0.000 0.976 170 D CA 1.325 55.362 54.000 0.062 0.000 0.915 170 D CB -0.366 40.462 40.800 0.048 0.000 0.896 170 D HN 0.349 nan 8.370 nan 0.000 0.523 171 S N -1.237 114.424 115.700 -0.065 0.000 2.604 171 S HA 0.285 4.754 4.470 -0.002 0.000 0.235 171 S C 1.551 176.018 174.600 -0.222 0.000 1.043 171 S CA -0.406 57.728 58.200 -0.111 0.000 0.997 171 S CB 0.427 63.570 63.200 -0.094 0.000 0.956 171 S HN 0.137 nan 8.310 nan 0.000 0.535 172 L N -0.197 120.780 121.223 -0.410 0.000 2.388 172 L HA 0.431 4.770 4.340 -0.002 0.000 0.209 172 L C -0.698 175.663 176.870 -0.849 0.000 1.061 172 L CA 0.610 54.970 54.840 -0.800 0.000 0.834 172 L CB 0.189 41.373 42.059 -1.459 0.000 1.029 172 L HN 0.168 nan 8.230 nan 0.000 0.473 173 F N -1.435 118.410 119.950 -0.175 0.000 2.536 173 F HA 0.413 4.938 4.527 -0.002 0.000 0.322 173 F C -1.970 173.788 175.800 -0.070 0.000 1.144 173 F CA -2.354 55.520 58.000 -0.211 0.000 0.924 173 F CB 0.584 39.305 39.000 -0.465 0.000 1.181 173 F HN -0.332 nan 8.300 nan 0.000 0.438 174 P HA -0.154 nan 4.420 nan 0.000 0.219 174 P C 1.667 179.058 177.300 0.152 0.000 1.146 174 P CA 0.970 64.136 63.100 0.110 0.000 0.808 174 P CB 0.288 32.046 31.700 0.096 0.000 0.779 175 V N -0.859 119.175 119.914 0.200 0.000 2.548 175 V HA -0.153 3.966 4.120 -0.002 0.000 0.249 175 V C 2.367 178.600 176.094 0.232 0.000 1.055 175 V CA 1.518 63.950 62.300 0.220 0.000 1.065 175 V CB -0.895 31.073 31.823 0.242 0.000 0.681 175 V HN -0.012 nan 8.190 nan 0.000 0.462 176 V N -0.796 119.266 119.914 0.246 0.000 2.379 176 V HA -0.185 3.933 4.120 -0.002 0.000 0.245 176 V C 2.591 178.791 176.094 0.177 0.000 1.044 176 V CA 2.024 64.465 62.300 0.233 0.000 1.036 176 V CB -0.511 31.487 31.823 0.291 0.000 0.664 176 V HN 0.590 nan 8.190 nan 0.000 0.453 177 S N 0.175 115.959 115.700 0.141 0.000 2.370 177 S HA -0.218 4.250 4.470 -0.002 0.000 0.226 177 S C 2.145 176.792 174.600 0.078 0.000 1.033 177 S CA 1.788 60.038 58.200 0.083 0.000 1.011 177 S CB -0.321 62.908 63.200 0.049 0.000 0.852 177 S HN 0.613 nan 8.310 nan 0.000 0.457 178 A N 1.439 124.329 122.820 0.116 0.000 1.877 178 A HA 0.192 4.511 4.320 -0.002 0.000 0.216 178 A C 2.508 180.258 177.584 0.276 0.000 1.186 178 A CA 1.915 54.028 52.037 0.127 0.000 0.620 178 A CB -1.514 17.621 19.000 0.226 0.000 0.822 178 A HN 0.779 nan 8.150 nan 0.000 0.443 179 A N -0.841 122.188 122.820 0.348 0.000 1.917 179 A HA -0.165 4.153 4.320 -0.002 0.000 0.219 179 A C 2.468 180.203 177.584 0.250 0.000 1.182 179 A CA 2.303 54.560 52.037 0.368 0.000 0.633 179 A CB -1.087 18.071 19.000 0.263 0.000 0.819 179 A HN 0.523 nan 8.150 nan 0.000 0.448 180 S N -0.580 115.210 115.700 0.149 0.000 2.374 180 S HA -0.170 4.299 4.470 -0.002 0.000 0.227 180 S C 1.852 176.475 174.600 0.038 0.000 1.037 180 S CA 1.639 59.883 58.200 0.073 0.000 1.024 180 S CB -0.528 62.702 63.200 0.049 0.000 0.861 180 S HN 0.498 nan 8.310 nan 0.000 0.456 181 I N 0.250 120.821 120.570 0.002 0.000 2.113 181 I HA -0.173 3.996 4.170 -0.002 0.000 0.238 181 I C 1.949 178.010 176.117 -0.094 0.000 1.070 181 I CA 1.526 62.764 61.300 -0.102 0.000 1.332 181 I CB -0.506 37.370 38.000 -0.208 0.000 1.044 181 I HN 0.287 nan 8.210 nan 0.000 0.402 182 F N 0.876 120.849 119.950 0.038 0.000 2.091 182 F HA -0.299 4.226 4.527 -0.002 0.000 0.299 182 F C 2.617 178.369 175.800 -0.079 0.000 1.103 182 F CA 1.412 59.416 58.000 0.006 0.000 1.228 182 F CB -0.979 38.016 39.000 -0.008 0.000 0.984 182 F HN 0.040 nan 8.300 nan 0.000 0.477 183 A N 0.362 123.277 122.820 0.159 0.000 1.865 183 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 183 A C 2.250 179.821 177.584 -0.022 0.000 1.191 183 A CA 1.875 53.942 52.037 0.050 0.000 0.623 183 A CB -0.663 18.349 19.000 0.020 0.000 0.826 183 A HN 0.332 nan 8.150 nan 0.000 0.444 184 K N -0.517 119.860 120.400 -0.038 0.000 2.057 184 K HA -0.079 4.239 4.320 -0.002 0.000 0.207 184 K C 1.957 178.490 176.600 -0.113 0.000 1.049 184 K CA 1.430 57.678 56.287 -0.064 0.000 0.931 184 K CB -0.514 31.952 32.500 -0.057 0.000 0.714 184 K HN 0.313 nan 8.250 nan 0.000 0.440 185 V N 1.591 121.395 119.914 -0.183 0.000 2.295 185 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 185 V C 2.442 178.351 176.094 -0.308 0.000 1.049 185 V CA 2.096 64.198 62.300 -0.329 0.000 1.024 185 V CB -0.683 30.772 31.823 -0.614 0.000 0.648 185 V HN 0.369 nan 8.190 nan 0.000 0.447 186 A N 0.501 123.177 122.820 -0.239 0.000 1.902 186 A HA -0.267 4.051 4.320 -0.002 0.000 0.217 186 A C 2.292 179.820 177.584 -0.092 0.000 1.181 186 A CA 2.183 54.130 52.037 -0.151 0.000 0.623 186 A CB -0.554 18.404 19.000 -0.069 0.000 0.818 186 A HN 0.541 nan 8.150 nan 0.000 0.443 187 R N 0.645 121.098 120.500 -0.078 0.000 2.105 187 R HA -0.151 4.187 4.340 -0.002 0.000 0.239 187 R C 1.253 177.521 176.300 -0.053 0.000 1.135 187 R CA 2.256 58.318 56.100 -0.063 0.000 0.967 187 R CB -0.523 29.740 30.300 -0.062 0.000 0.861 187 R HN 0.545 nan 8.270 nan 0.000 0.442 188 D N 0.359 120.717 120.400 -0.070 0.000 2.162 188 D HA -0.107 4.532 4.640 -0.002 0.000 0.203 188 D C 1.451 177.728 176.300 -0.039 0.000 0.967 188 D CA 1.038 55.009 54.000 -0.048 0.000 0.840 188 D CB -0.145 40.620 40.800 -0.059 0.000 0.972 188 D HN 0.357 nan 8.370 nan 0.000 0.482 189 K N 0.862 121.213 120.400 -0.082 0.000 2.209 189 K HA -0.018 4.301 4.320 -0.002 0.000 0.204 189 K C 2.100 178.696 176.600 -0.007 0.000 1.048 189 K CA 0.954 57.201 56.287 -0.066 0.000 0.940 189 K CB 0.037 32.469 32.500 -0.114 0.000 0.729 189 K HN 0.036 nan 8.250 nan 0.000 0.451 190 A N 1.169 123.994 122.820 0.007 0.000 1.898 190 A HA -0.091 4.227 4.320 -0.002 0.000 0.214 190 A C 2.332 179.995 177.584 0.132 0.000 1.183 190 A CA 1.362 53.434 52.037 0.057 0.000 0.622 190 A CB -0.590 18.428 19.000 0.029 0.000 0.824 190 A HN 0.188 nan 8.150 nan 0.000 0.444 191 V N -2.271 117.717 119.914 0.124 0.000 2.667 191 V HA -0.129 3.989 4.120 -0.002 0.000 0.252 191 V C 1.881 178.132 176.094 0.263 0.000 1.065 191 V CA 2.045 64.481 62.300 0.228 0.000 1.083 191 V CB -0.693 31.258 31.823 0.215 0.000 0.692 191 V HN 0.374 nan 8.190 nan 0.000 0.468 192 K N 0.764 121.261 120.400 0.162 0.000 2.062 192 K HA -0.052 4.267 4.320 -0.002 0.000 0.205 192 K C 2.083 178.789 176.600 0.176 0.000 1.051 192 K CA 1.375 57.749 56.287 0.145 0.000 0.941 192 K CB -0.490 32.049 32.500 0.065 0.000 0.719 192 K HN 0.480 nan 8.250 nan 0.000 0.440 193 N N 0.640 119.421 118.700 0.136 0.000 2.069 193 N HA -0.193 4.546 4.740 -0.002 0.000 0.191 193 N C 1.434 177.077 175.510 0.222 0.000 1.031 193 N CA 1.083 54.206 53.050 0.123 0.000 0.852 193 N CB -0.543 37.982 38.487 0.063 0.000 1.018 193 N HN 0.327 nan 8.380 nan 0.000 0.423 194 W N 2.076 123.394 121.300 0.031 0.000 2.333 194 W HA -0.178 4.481 4.660 -0.002 0.000 0.316 194 W C 2.246 178.725 176.519 -0.067 0.000 1.215 194 W CA 1.485 58.796 57.345 -0.057 0.000 1.278 194 W CB -0.367 28.968 29.460 -0.209 0.000 1.154 194 W HN 0.118 nan 8.180 nan 0.000 0.486 195 Q N -0.732 119.255 119.800 0.311 0.000 2.112 195 Q HA -0.291 4.048 4.340 -0.002 0.000 0.206 195 Q C 2.191 178.156 176.000 -0.058 0.000 0.987 195 Q CA 2.169 58.016 55.803 0.074 0.000 0.858 195 Q CB -0.799 28.071 28.738 0.220 0.000 0.905 195 Q HN 0.477 nan 8.270 nan 0.000 0.420 196 F N 0.379 120.281 119.950 -0.080 0.000 2.102 196 F HA -0.241 4.285 4.527 -0.002 0.000 0.298 196 F C 2.014 177.737 175.800 -0.129 0.000 1.105 196 F CA 1.249 59.201 58.000 -0.079 0.000 1.239 196 F CB -0.109 38.870 39.000 -0.035 0.000 0.991 196 F HN -0.182 nan 8.300 nan 0.000 0.474 197 V N 0.377 120.307 119.914 0.026 0.000 2.307 197 V HA -0.244 3.875 4.120 -0.002 0.000 0.245 197 V C 2.427 178.347 176.094 -0.290 0.000 1.045 197 V CA 2.010 64.250 62.300 -0.100 0.000 1.024 197 V CB -0.715 31.064 31.823 -0.073 0.000 0.651 197 V HN 0.276 nan 8.190 nan 0.000 0.449 198 E N 0.689 120.592 120.200 -0.495 0.000 2.070 198 E HA -0.230 4.119 4.350 -0.002 0.000 0.197 198 E C 2.118 178.524 176.600 -0.323 0.000 1.004 198 E CA 1.540 57.608 56.400 -0.554 0.000 0.805 198 E CB -0.481 28.677 29.700 -0.905 0.000 0.744 198 E HN 0.597 nan 8.360 nan 0.000 0.451 199 N N 0.537 119.058 118.700 -0.298 0.000 2.216 199 N HA -0.117 4.622 4.740 -0.002 0.000 0.183 199 N C 1.976 177.338 175.510 -0.248 0.000 1.017 199 N CA 0.360 53.267 53.050 -0.239 0.000 0.861 199 N CB -0.326 38.026 38.487 -0.226 0.000 0.986 199 N HN 0.073 nan 8.380 nan 0.000 0.428 200 L N 2.111 123.145 121.223 -0.316 0.000 1.976 200 L HA -0.165 4.174 4.340 -0.002 0.000 0.209 200 L C 1.941 178.708 176.870 -0.173 0.000 1.071 200 L CA 1.710 56.388 54.840 -0.270 0.000 0.746 200 L CB -0.790 41.106 42.059 -0.272 0.000 0.890 200 L HN 0.299 nan 8.230 nan 0.000 0.432 201 Q N -1.280 118.424 119.800 -0.160 0.000 2.344 201 Q HA -0.051 4.288 4.340 -0.002 0.000 0.212 201 Q C -0.495 175.444 176.000 -0.100 0.000 0.943 201 Q CA 0.516 56.250 55.803 -0.115 0.000 0.955 201 Q CB -0.545 28.130 28.738 -0.105 0.000 1.000 201 Q HN 0.406 nan 8.270 nan 0.000 0.488 202 D N 0.439 120.775 120.400 -0.107 0.000 2.792 202 D HA -0.182 4.456 4.640 -0.002 0.000 0.231 202 D C -0.567 175.699 176.300 -0.057 0.000 1.160 202 D CA 0.854 54.807 54.000 -0.078 0.000 0.697 202 D CB -1.097 39.668 40.800 -0.059 0.000 1.070 202 D HN 0.478 nan 8.370 nan 0.000 0.426 203 L N -0.089 121.090 121.223 -0.073 0.000 2.387 203 L HA 0.334 4.673 4.340 -0.002 0.000 0.266 203 L C 1.023 177.911 176.870 0.029 0.000 1.059 203 L CA -0.697 54.130 54.840 -0.021 0.000 0.801 203 L CB 1.158 43.197 42.059 -0.034 0.000 1.223 203 L HN -0.113 nan 8.230 nan 0.000 0.456 204 D N 0.760 121.268 120.400 0.179 0.000 2.317 204 D HA 0.053 4.691 4.640 -0.002 0.000 0.252 204 D C 0.159 176.755 176.300 0.493 0.000 1.174 204 D CA 0.026 54.214 54.000 0.314 0.000 0.866 204 D CB 1.263 42.290 40.800 0.379 0.000 1.127 204 D HN 0.598 nan 8.370 nan 0.000 0.467 205 S N 2.088 117.970 115.700 0.303 0.000 2.741 205 S HA 0.058 4.526 4.470 -0.002 0.000 0.247 205 S C 0.045 174.743 174.600 0.163 0.000 1.050 205 S CA -0.754 57.622 58.200 0.294 0.000 1.025 205 S CB 0.336 63.549 63.200 0.022 0.000 0.897 205 S HN 0.332 nan 8.310 nan 0.000 0.508 206 D N 1.893 122.404 120.400 0.184 0.000 2.638 206 D HA 0.250 4.889 4.640 -0.002 0.000 0.245 206 D C 0.688 176.962 176.300 -0.042 0.000 1.176 206 D CA -0.898 53.112 54.000 0.017 0.000 0.996 206 D CB -0.248 40.620 40.800 0.112 0.000 1.012 206 D HN 0.563 nan 8.370 nan 0.000 0.515 207 Y N 1.006 121.074 120.300 -0.386 0.000 2.397 207 Y HA 0.408 4.957 4.550 -0.002 0.000 0.292 207 Y C 1.389 177.176 175.900 -0.188 0.000 1.115 207 Y CA 0.261 58.007 58.100 -0.590 0.000 1.208 207 Y CB -0.167 37.563 38.460 -1.216 0.000 1.046 207 Y HN 0.214 nan 8.280 nan 0.000 0.552 208 G N 0.535 109.132 108.800 -0.338 0.000 2.443 208 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.209 208 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.209 208 G C 0.965 175.806 174.900 -0.099 0.000 1.176 208 G CA 0.439 45.454 45.100 -0.141 0.000 1.074 208 G HN 0.855 nan 8.290 nan 0.000 0.577 209 S N 0.089 115.831 115.700 0.069 0.000 2.428 209 S HA 0.338 4.806 4.470 -0.002 0.000 0.230 209 S C 2.523 177.260 174.600 0.228 0.000 1.014 209 S CA 2.079 60.376 58.200 0.161 0.000 0.957 209 S CB 0.031 63.364 63.200 0.222 0.000 0.784 209 S HN 2.898 nan 8.310 nan 0.000 0.499 210 G N -0.483 108.431 108.800 0.190 0.000 2.234 210 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.235 210 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.235 210 G C -0.080 174.651 174.900 -0.282 0.000 0.997 210 G CA 0.108 45.144 45.100 -0.106 0.000 0.623 210 G HN 0.555 nan 8.290 nan 0.000 0.514 211 Y N 1.622 121.918 120.300 -0.007 0.000 2.346 211 Y HA 0.391 4.940 4.550 -0.002 0.000 0.330 211 Y C -0.558 175.367 175.900 0.041 0.000 1.178 211 Y CA -1.286 56.825 58.100 0.019 0.000 1.331 211 Y CB 0.886 39.360 38.460 0.024 0.000 1.253 211 Y HN -0.015 nan 8.280 nan 0.000 0.529 212 P HA -0.131 nan 4.420 nan 0.000 0.234 212 P C 0.138 177.514 177.300 0.126 0.000 1.167 212 P CA 1.236 64.424 63.100 0.146 0.000 0.763 212 P CB 0.230 32.039 31.700 0.181 0.000 0.835 213 N N -0.864 117.919 118.700 0.139 0.000 2.398 213 N HA -0.031 4.707 4.740 -0.002 0.000 0.188 213 N C 0.087 175.650 175.510 0.088 0.000 1.122 213 N CA 0.112 53.218 53.050 0.094 0.000 0.866 213 N CB -0.224 38.304 38.487 0.069 0.000 0.970 213 N HN 0.047 nan 8.380 nan 0.000 0.462 214 D N 1.849 122.317 120.400 0.113 0.000 2.347 214 D HA 0.226 4.864 4.640 -0.002 0.000 0.235 214 D C -1.607 174.753 176.300 0.100 0.000 1.149 214 D CA -2.230 51.831 54.000 0.101 0.000 0.850 214 D CB 1.963 42.837 40.800 0.123 0.000 1.061 214 D HN -0.110 nan 8.370 nan 0.000 0.487 215 P HA -0.225 nan 4.420 nan 0.000 0.218 215 P C 1.195 178.562 177.300 0.112 0.000 1.152 215 P CA 1.610 64.763 63.100 0.087 0.000 0.857 215 P CB 0.285 32.026 31.700 0.068 0.000 0.787 216 K N -1.201 119.268 120.400 0.115 0.000 2.062 216 K HA -0.085 4.234 4.320 -0.002 0.000 0.205 216 K C 1.766 178.491 176.600 0.209 0.000 1.051 216 K CA 1.705 58.078 56.287 0.145 0.000 0.941 216 K CB -0.527 32.035 32.500 0.104 0.000 0.719 216 K HN 0.030 nan 8.250 nan 0.000 0.440 217 T N 1.434 116.098 114.554 0.182 0.000 2.701 217 T HA -0.095 4.253 4.350 -0.002 0.000 0.263 217 T C 1.601 176.442 174.700 0.235 0.000 1.040 217 T CA 1.477 63.702 62.100 0.207 0.000 1.147 217 T CB -0.128 68.819 68.868 0.131 0.000 0.865 217 T HN 0.299 nan 8.240 nan 0.000 0.426 218 K N 1.347 121.851 120.400 0.173 0.000 2.034 218 K HA -0.140 4.179 4.320 -0.002 0.000 0.214 218 K C 2.699 179.417 176.600 0.196 0.000 1.051 218 K CA 1.457 57.840 56.287 0.161 0.000 0.931 218 K CB -0.490 32.084 32.500 0.124 0.000 0.715 218 K HN 0.304 nan 8.250 nan 0.000 0.446 219 A N 1.017 123.955 122.820 0.197 0.000 1.873 219 A HA -0.233 4.085 4.320 -0.002 0.000 0.218 219 A C 1.977 179.719 177.584 0.263 0.000 1.193 219 A CA 1.756 53.911 52.037 0.196 0.000 0.629 219 A CB -1.145 17.961 19.000 0.177 0.000 0.826 219 A HN 0.616 nan 8.150 nan 0.000 0.447 220 W N 0.579 121.980 121.300 0.169 0.000 2.318 220 W HA -0.221 4.438 4.660 -0.002 0.000 0.313 220 W C 1.902 178.615 176.519 0.322 0.000 1.221 220 W CA 2.271 59.771 57.345 0.258 0.000 1.266 220 W CB -0.421 29.178 29.460 0.231 0.000 1.150 220 W HN 0.295 nan 8.180 nan 0.000 0.496 221 L N 0.139 121.587 121.223 0.376 0.000 2.046 221 L HA -0.209 4.129 4.340 -0.002 0.000 0.208 221 L C 2.664 179.696 176.870 0.270 0.000 1.077 221 L CA 1.656 56.651 54.840 0.257 0.000 0.747 221 L CB -1.004 41.156 42.059 0.169 0.000 0.896 221 L HN -0.075 nan 8.230 nan 0.000 0.432 222 R N 0.486 121.105 120.500 0.199 0.000 2.096 222 R HA -0.153 4.186 4.340 -0.002 0.000 0.235 222 R C 2.108 178.435 176.300 0.045 0.000 1.127 222 R CA 1.271 57.446 56.100 0.126 0.000 0.968 222 R CB -0.241 30.121 30.300 0.104 0.000 0.861 222 R HN 0.320 nan 8.270 nan 0.000 0.440 223 K N -0.555 119.846 120.400 0.002 0.000 2.504 223 K HA -0.051 4.268 4.320 -0.002 0.000 0.195 223 K C 0.158 176.565 176.600 -0.322 0.000 1.036 223 K CA 0.783 56.984 56.287 -0.143 0.000 0.984 223 K CB 0.137 32.532 32.500 -0.175 0.000 0.788 223 K HN 0.267 nan 8.250 nan 0.000 0.488 224 H N -0.341 118.610 119.070 -0.199 0.000 2.500 224 H HA 0.212 4.767 4.556 -0.002 0.000 0.243 224 H C -1.399 173.903 175.328 -0.043 0.000 1.318 224 H CA -0.379 55.542 56.048 -0.210 0.000 1.077 224 H CB 0.621 30.077 29.762 -0.511 0.000 1.748 224 H HN -0.194 nan 8.280 nan 0.000 0.556 225 V N 1.236 121.145 119.914 -0.009 0.000 2.304 225 V HA 0.056 4.175 4.120 -0.002 0.000 0.278 225 V C -0.119 175.941 176.094 -0.058 0.000 1.018 225 V CA -0.962 61.272 62.300 -0.110 0.000 0.814 225 V CB 1.224 32.931 31.823 -0.194 0.000 1.021 225 V HN 0.508 nan 8.190 nan 0.000 0.440 226 D N 7.627 128.028 120.400 0.002 0.000 2.371 226 D HA 0.205 4.844 4.640 -0.002 0.000 0.256 226 D C -0.992 175.322 176.300 0.024 0.000 1.193 226 D CA -1.231 52.804 54.000 0.058 0.000 0.881 226 D CB 1.655 42.560 40.800 0.175 0.000 1.143 226 D HN 0.250 nan 8.370 nan 0.000 0.473 227 P HA -0.198 nan 4.420 nan 0.000 0.216 227 P C 1.249 178.518 177.300 -0.052 0.000 1.150 227 P CA 0.689 63.770 63.100 -0.031 0.000 0.843 227 P CB 0.253 31.936 31.700 -0.028 0.000 0.787 228 V N -1.882 118.000 119.914 -0.054 0.000 2.379 228 V HA -0.059 4.060 4.120 -0.002 0.000 0.243 228 V C 2.197 178.131 176.094 -0.267 0.000 1.035 228 V CA 1.512 63.681 62.300 -0.218 0.000 1.035 228 V CB -1.028 30.590 31.823 -0.341 0.000 0.673 228 V HN -0.073 nan 8.190 nan 0.000 0.457 229 F N -0.245 119.729 119.950 0.039 0.000 2.746 229 F HA 0.482 5.007 4.527 -0.002 0.000 0.297 229 F C 1.712 177.615 175.800 0.173 0.000 1.113 229 F CA 0.787 58.845 58.000 0.097 0.000 1.367 229 F CB 0.123 39.184 39.000 0.101 0.000 1.111 229 F HN 0.299 nan 8.300 nan 0.000 0.590 230 G N 0.900 109.817 108.800 0.195 0.000 2.527 230 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.262 230 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.262 230 G C -0.054 174.842 174.900 -0.006 0.000 1.153 230 G CA -0.198 44.879 45.100 -0.037 0.000 0.954 230 G HN 0.124 nan 8.290 nan 0.000 0.552 231 F N 3.211 123.243 119.950 0.136 0.000 2.380 231 F HA 0.604 5.130 4.527 -0.002 0.000 0.319 231 F C -1.267 174.671 175.800 0.230 0.000 1.113 231 F CA -1.343 56.667 58.000 0.016 0.000 1.056 231 F CB 0.881 39.643 39.000 -0.396 0.000 1.289 231 F HN 0.354 nan 8.300 nan 0.000 0.515 232 P HA 0.119 nan 4.420 nan 0.000 0.279 232 P C -0.049 177.497 177.300 0.410 0.000 1.252 232 P CA -0.400 62.923 63.100 0.371 0.000 0.811 232 P CB 0.780 32.698 31.700 0.363 0.000 1.035 233 Q N 0.495 120.515 119.800 0.366 0.000 2.124 233 Q HA -0.250 4.089 4.340 -0.002 0.000 0.215 233 Q C 1.792 177.945 176.000 0.254 0.000 1.015 233 Q CA 1.941 57.932 55.803 0.313 0.000 0.890 233 Q CB -1.249 27.634 28.738 0.242 0.000 0.966 233 Q HN 0.590 nan 8.270 nan 0.000 0.412 234 F N 0.832 120.808 119.950 0.043 0.000 2.204 234 F HA -0.216 4.310 4.527 -0.002 0.000 0.301 234 F C 0.672 176.259 175.800 -0.355 0.000 1.058 234 F CA 0.329 58.181 58.000 -0.247 0.000 1.313 234 F CB 0.317 39.053 39.000 -0.440 0.000 1.051 234 F HN -0.147 nan 8.300 nan 0.000 0.505 235 V N 2.045 121.851 119.914 -0.180 0.000 2.488 235 V HA 0.114 4.232 4.120 -0.002 0.000 0.277 235 V C 0.203 176.065 176.094 -0.387 0.000 1.046 235 V CA -0.541 61.482 62.300 -0.461 0.000 0.986 235 V CB 1.155 32.575 31.823 -0.671 0.000 0.989 235 V HN 0.014 nan 8.190 nan 0.000 0.475 236 R N 4.048 124.189 120.500 -0.598 0.000 2.351 236 R HA 0.201 4.540 4.340 -0.002 0.000 0.321 236 R C 0.535 176.727 176.300 -0.179 0.000 1.182 236 R CA -0.048 55.749 56.100 -0.504 0.000 1.011 236 R CB -0.100 29.485 30.300 -1.191 0.000 1.048 236 R HN 0.675 nan 8.270 nan 0.000 0.490 237 F N 0.719 120.637 119.950 -0.054 0.000 2.192 237 F HA -0.269 4.256 4.527 -0.002 0.000 0.301 237 F C 2.483 178.386 175.800 0.172 0.000 1.079 237 F CA 1.732 59.809 58.000 0.127 0.000 1.303 237 F CB 0.088 39.184 39.000 0.159 0.000 1.024 237 F HN 0.458 nan 8.300 nan 0.000 0.494 238 S N -1.798 114.115 115.700 0.355 0.000 2.607 238 S HA -0.121 4.348 4.470 -0.002 0.000 0.224 238 S C 0.537 175.402 174.600 0.442 0.000 0.969 238 S CA -0.270 58.137 58.200 0.344 0.000 0.927 238 S CB -0.655 62.730 63.200 0.307 0.000 0.772 238 S HN 0.293 nan 8.310 nan 0.000 0.533 239 W N 2.678 123.981 121.300 0.005 0.000 2.261 239 W HA 0.193 4.851 4.660 -0.002 0.000 0.323 239 W C 1.440 177.964 176.519 0.008 0.000 1.243 239 W CA -0.388 56.941 57.345 -0.027 0.000 1.210 239 W CB 1.178 30.586 29.460 -0.087 0.000 1.149 239 W HN 0.398 nan 8.180 nan 0.000 0.562 240 S N 0.424 116.165 115.700 0.068 0.000 2.383 240 S HA -0.184 4.285 4.470 -0.002 0.000 0.227 240 S C 1.526 176.188 174.600 0.104 0.000 1.026 240 S CA 1.681 59.916 58.200 0.059 0.000 0.981 240 S CB -0.555 62.635 63.200 -0.017 0.000 0.818 240 S HN 0.578 nan 8.310 nan 0.000 0.472 241 T N 2.877 117.502 114.554 0.118 0.000 2.674 241 T HA 0.003 4.352 4.350 -0.002 0.000 0.265 241 T C 2.267 177.068 174.700 0.169 0.000 1.039 241 T CA 1.538 63.717 62.100 0.131 0.000 1.150 241 T CB -0.931 68.018 68.868 0.135 0.000 0.864 241 T HN 0.608 nan 8.240 nan 0.000 0.427 242 A N 1.715 124.638 122.820 0.171 0.000 1.859 242 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 242 A C 2.357 180.168 177.584 0.379 0.000 1.198 242 A CA 1.691 53.842 52.037 0.190 0.000 0.629 242 A CB -0.811 18.199 19.000 0.016 0.000 0.830 242 A HN 0.403 nan 8.150 nan 0.000 0.446 243 Q N -0.749 119.217 119.800 0.277 0.000 2.077 243 Q HA -0.215 4.123 4.340 -0.002 0.000 0.206 243 Q C 2.496 178.599 176.000 0.173 0.000 0.989 243 Q CA 1.849 57.789 55.803 0.228 0.000 0.853 243 Q CB -0.874 27.971 28.738 0.178 0.000 0.907 243 Q HN 0.685 nan 8.270 nan 0.000 0.418 244 A N 0.879 123.788 122.820 0.148 0.000 1.940 244 A HA -0.182 4.136 4.320 -0.002 0.000 0.219 244 A C 2.170 179.821 177.584 0.113 0.000 1.176 244 A CA 1.388 53.492 52.037 0.111 0.000 0.631 244 A CB -0.720 18.336 19.000 0.094 0.000 0.814 244 A HN 0.349 nan 8.150 nan 0.000 0.446 245 I N -0.537 120.131 120.570 0.163 0.000 2.252 245 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 245 I C 2.269 178.414 176.117 0.047 0.000 1.102 245 I CA 0.990 62.381 61.300 0.152 0.000 1.385 245 I CB -0.356 37.820 38.000 0.292 0.000 1.064 245 I HN 0.279 nan 8.210 nan 0.000 0.414 246 L N 0.455 121.686 121.223 0.014 0.000 2.131 246 L HA -0.179 4.159 4.340 -0.002 0.000 0.210 246 L C 2.418 179.283 176.870 -0.009 0.000 1.092 246 L CA 1.291 56.077 54.840 -0.089 0.000 0.759 246 L CB -0.566 41.467 42.059 -0.044 0.000 0.903 246 L HN 0.306 nan 8.230 nan 0.000 0.435 247 E N 0.351 120.574 120.200 0.039 0.000 2.204 247 E HA -0.190 4.158 4.350 -0.002 0.000 0.194 247 E C 1.844 178.457 176.600 0.021 0.000 0.989 247 E CA 0.931 57.354 56.400 0.039 0.000 0.824 247 E CB 0.088 29.820 29.700 0.054 0.000 0.756 247 E HN 0.564 nan 8.360 nan 0.000 0.477 248 K N 0.211 120.622 120.400 0.018 0.000 2.308 248 K HA 0.076 4.394 4.320 -0.002 0.000 0.197 248 K C 1.494 178.092 176.600 -0.004 0.000 1.049 248 K CA 0.451 56.745 56.287 0.013 0.000 0.991 248 K CB 0.396 32.911 32.500 0.025 0.000 0.836 248 K HN -0.003 nan 8.250 nan 0.000 0.500 249 E N 0.466 120.653 120.200 -0.022 0.000 2.413 249 E HA 0.163 4.512 4.350 -0.002 0.000 0.203 249 E C 0.069 176.632 176.600 -0.061 0.000 0.957 249 E CA -0.191 56.184 56.400 -0.041 0.000 0.950 249 E CB 0.953 30.626 29.700 -0.044 0.000 0.957 249 E HN 0.199 nan 8.360 nan 0.000 0.497 250 A N 0.918 123.695 122.820 -0.071 0.000 2.282 250 A HA 0.399 4.718 4.320 -0.002 0.000 0.324 250 A C -0.321 177.235 177.584 -0.047 0.000 1.119 250 A CA -0.663 51.333 52.037 -0.068 0.000 0.880 250 A CB 0.759 19.706 19.000 -0.088 0.000 1.294 250 A HN -0.106 nan 8.150 nan 0.000 0.493 251 E N 1.075 121.242 120.200 -0.055 0.000 2.373 251 E HA 0.176 4.524 4.350 -0.002 0.000 0.267 251 E C -0.887 175.682 176.600 -0.052 0.000 1.032 251 E CA 0.118 56.483 56.400 -0.058 0.000 0.889 251 E CB 0.385 30.037 29.700 -0.080 0.000 0.984 251 E HN 0.530 nan 8.360 nan 0.000 0.425 252 D N 0.905 121.279 120.400 -0.042 0.000 2.417 252 D HA 0.144 4.783 4.640 -0.002 0.000 0.250 252 D C -0.550 175.711 176.300 -0.064 0.000 1.166 252 D CA 0.071 54.053 54.000 -0.030 0.000 0.881 252 D CB 0.725 41.514 40.800 -0.018 0.000 1.164 252 D HN -0.036 nan 8.370 nan 0.000 0.467 253 V N 3.725 123.604 119.914 -0.059 0.000 2.448 253 V HA 0.331 4.449 4.120 -0.002 0.000 0.295 253 V C -0.128 175.878 176.094 -0.147 0.000 1.025 253 V CA -0.937 61.263 62.300 -0.167 0.000 0.859 253 V CB 1.501 33.183 31.823 -0.235 0.000 0.988 253 V HN 0.442 nan 8.190 nan 0.000 0.431 254 I N 3.354 123.795 120.570 -0.215 0.000 2.339 254 I HA 0.389 4.558 4.170 -0.002 0.000 0.290 254 I C -0.328 175.667 176.117 -0.203 0.000 0.994 254 I CA -0.333 60.903 61.300 -0.107 0.000 1.191 254 I CB 1.117 39.086 38.000 -0.052 0.000 1.343 254 I HN 0.663 nan 8.210 nan 0.000 0.458 255 W N 4.307 125.605 121.300 -0.004 0.000 2.181 255 W HA 0.311 4.970 4.660 -0.002 0.000 0.415 255 W C 1.685 178.202 176.519 -0.003 0.000 1.689 255 W CA -0.417 56.926 57.345 -0.004 0.000 1.859 255 W CB 0.477 29.938 29.460 0.002 0.000 1.425 255 W HN 0.493 nan 8.180 nan 0.000 0.713 256 E N 0.269 120.652 120.200 0.306 0.000 2.110 256 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 256 E C 0.526 177.201 176.600 0.124 0.000 0.988 256 E CA 1.310 57.807 56.400 0.162 0.000 0.804 256 E CB -0.141 29.647 29.700 0.146 0.000 0.745 256 E HN 0.387 nan 8.360 nan 0.000 0.458 257 D N -0.081 120.404 120.400 0.143 0.000 2.894 257 D HA 0.232 4.871 4.640 -0.002 0.000 0.273 257 D C 0.339 176.704 176.300 0.108 0.000 1.328 257 D CA 0.436 54.491 54.000 0.091 0.000 0.845 257 D CB -0.242 40.590 40.800 0.053 0.000 1.072 257 D HN 0.096 nan 8.370 nan 0.000 0.484 285 H N -0.729 118.448 119.070 0.177 0.000 2.543 285 H HA 0.043 4.597 4.556 -0.002 0.000 0.286 285 H C 1.889 177.325 175.328 0.180 0.000 1.037 285 H CA 1.260 57.405 56.048 0.162 0.000 1.250 285 H CB 0.453 30.264 29.762 0.082 0.000 1.373 285 H HN 0.132 nan 8.280 nan 0.000 0.580 286 R N -0.780 119.891 120.500 0.285 0.000 2.062 286 R HA -0.126 4.213 4.340 -0.002 0.000 0.226 286 R C 1.855 178.253 176.300 0.164 0.000 1.125 286 R CA 1.216 57.427 56.100 0.186 0.000 0.966 286 R CB -0.417 29.968 30.300 0.140 0.000 0.861 286 R HN 0.381 nan 8.270 nan 0.000 0.433 287 Y N 1.013 121.349 120.300 0.061 0.000 2.070 287 Y HA -0.277 4.271 4.550 -0.002 0.000 0.280 287 Y C 1.857 177.665 175.900 -0.152 0.000 1.148 287 Y CA 1.755 59.793 58.100 -0.104 0.000 1.125 287 Y CB -0.553 37.753 38.460 -0.257 0.000 0.975 287 Y HN -0.098 nan 8.280 nan 0.000 0.492 288 F N 0.204 120.178 119.950 0.040 0.000 2.216 288 F HA -0.165 4.361 4.527 -0.001 0.000 0.300 288 F C 2.932 178.691 175.800 -0.068 0.000 1.085 288 F CA 1.927 59.900 58.000 -0.046 0.000 1.326 288 F CB -1.293 37.768 39.000 0.102 0.000 1.027 288 F HN 0.260 nan 8.300 nan 0.000 0.497 289 Q N 0.837 120.730 119.800 0.155 0.000 2.167 289 Q HA -0.086 4.253 4.340 -0.002 0.000 0.202 289 Q C 1.948 177.944 176.000 -0.007 0.000 0.970 289 Q CA 1.705 57.555 55.803 0.079 0.000 0.855 289 Q CB -1.570 27.225 28.738 0.095 0.000 0.911 289 Q HN 0.584 nan 8.270 nan 0.000 0.438 290 E N 1.380 121.537 120.200 -0.073 0.000 2.208 290 E HA -0.143 4.205 4.350 -0.002 0.000 0.193 290 E C 2.017 178.522 176.600 -0.158 0.000 0.988 290 E CA 1.058 57.391 56.400 -0.112 0.000 0.828 290 E CB -0.279 29.344 29.700 -0.128 0.000 0.763 290 E HN 0.778 nan 8.360 nan 0.000 0.478 291 R N -1.849 118.513 120.500 -0.229 0.000 2.254 291 R HA 0.290 4.628 4.340 -0.002 0.000 0.193 291 R C 1.634 177.877 176.300 -0.095 0.000 0.929 291 R CA 0.646 56.622 56.100 -0.205 0.000 1.038 291 R CB 0.721 30.820 30.300 -0.336 0.000 1.009 291 R HN 0.640 nan 8.270 nan 0.000 0.512 292 G N 1.711 110.481 108.800 -0.050 0.000 2.131 292 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.223 292 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.223 292 G C -0.093 174.827 174.900 0.034 0.000 0.990 292 G CA -0.292 44.806 45.100 -0.003 0.000 0.671 292 G HN 0.107 nan 8.290 nan 0.000 0.521 293 L N 0.506 121.774 121.223 0.075 0.000 2.334 293 L HA 0.780 5.119 4.340 -0.002 0.000 0.277 293 L C 0.602 177.581 176.870 0.182 0.000 1.075 293 L CA 0.323 55.258 54.840 0.157 0.000 0.804 293 L CB 1.338 43.556 42.059 0.264 0.000 1.174 293 L HN 0.498 nan 8.230 nan 0.000 0.438 294 E N 1.539 121.799 120.200 0.100 0.000 2.430 294 E HA 0.783 5.132 4.350 -0.002 0.000 0.279 294 E C -1.035 175.561 176.600 -0.007 0.000 1.003 294 E CA -0.389 56.027 56.400 0.027 0.000 0.801 294 E CB 1.420 31.138 29.700 0.030 0.000 1.313 294 E HN 0.811 nan 8.360 nan 0.000 0.459 295 A N -0.163 122.627 122.820 -0.051 0.000 2.332 295 A HA 0.727 5.046 4.320 -0.002 0.000 0.258 295 A C 0.701 178.274 177.584 -0.018 0.000 1.087 295 A CA 0.364 52.374 52.037 -0.045 0.000 0.802 295 A CB 0.264 19.221 19.000 -0.071 0.000 1.042 295 A HN 1.937 nan 8.150 nan 0.000 0.489 296 A N 0.771 123.584 122.820 -0.013 0.000 2.391 296 A HA 0.586 4.904 4.320 -0.002 0.000 0.316 296 A C 1.047 178.625 177.584 -0.010 0.000 1.381 296 A CA 0.344 52.377 52.037 -0.007 0.000 0.998 296 A CB -0.422 18.578 19.000 -0.002 0.000 1.147 296 A HN 1.548 nan 8.150 nan 0.000 0.545 297 S N 1.541 117.235 115.700 -0.009 0.000 2.456 297 S HA 0.049 4.517 4.470 -0.002 0.000 0.224 297 S C 2.129 176.724 174.600 -0.007 0.000 1.035 297 S CA 1.176 59.371 58.200 -0.009 0.000 0.940 297 S CB -0.411 62.783 63.200 -0.008 0.000 0.799 297 S HN 1.345 nan 8.310 nan 0.000 0.508 298 S N 1.311 117.007 115.700 -0.006 0.000 2.369 298 S HA -0.088 4.381 4.470 -0.002 0.000 0.225 298 S C 1.058 175.654 174.600 -0.006 0.000 1.043 298 S CA 0.823 59.019 58.200 -0.006 0.000 1.074 298 S CB -0.932 62.265 63.200 -0.006 0.000 0.962 298 S HN 0.507 nan 8.310 nan 0.000 0.433 299 L N 0.000 121.220 121.223 -0.005 0.000 2.949 299 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 299 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 299 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502