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 2qga_1_B DATA FIRST_RESID 1 DATA SEQUENCE EHLKNISPID GRYKKACGEL SAFFSEHALI KHRIIVEVRW LLFLNEEELF DATA SEQUENCE FEKVTDHSVE VLNQIATNIT DSDIARVKAI EEETNHDVKA VEYFVKEKLK DATA SEQUENCE NSKREDLLKI KEYVHYLCTS EDINNVAYAT CLKACLNDVV IPCLEKIMLK DATA SEQUENCE LKDLAVEYSH VPLLSRTHGQ PASSTTFGKE MANFYARIHH HVGVIRRVKV DATA SEQUENCE CAKFNGAVGN FNAHKVASKD TDWVNTIGLF LKKHFNLTYS IYCTQIQDHD DATA SEQUENCE YICELCDGLA RANGTLIDLC VDIWLYISNN LLKLKXXXXX XXSSTMPHKV DATA SEQUENCE NPIDFENAEG NLHIANAFFK LFSSKLPTSR LQRDLSDSTV LRNIGSSLAY DATA SEQUENCE CLIAYKSVLK GLNKIDIDRR NLEEELNQNW STLAEPIQIV MKRHNYVDAY DATA SEQUENCE EELKQFTRGK VIDQKIMQEF IKTKCAFLPQ DVVDQLLELT PATYTGYADY DATA SEQUENCE LAKNVERLSG E 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.624 176.600 0.039 0.000 1.382 1 E CA 0.000 56.417 56.400 0.029 0.000 0.976 1 E CB 0.000 29.727 29.700 0.046 0.000 0.812 2 H N 1.365 120.429 119.070 -0.011 0.000 2.548 2 H HA 0.189 4.746 4.556 0.002 0.000 0.268 2 H C 1.487 176.802 175.328 -0.022 0.000 0.975 2 H CA 0.804 56.843 56.048 -0.014 0.000 1.195 2 H CB -0.049 29.703 29.762 -0.015 0.000 1.397 2 H HN 0.223 nan 8.280 nan 0.000 0.572 3 L N 0.662 121.583 121.223 -0.503 0.000 2.362 3 L HA -0.052 4.289 4.340 0.002 0.000 0.219 3 L C 1.904 178.672 176.870 -0.171 0.000 1.134 3 L CA 0.934 55.550 54.840 -0.375 0.000 0.807 3 L CB -0.127 41.749 42.059 -0.305 0.000 0.927 3 L HN 0.169 nan 8.230 nan 0.000 0.447 4 K N -0.636 119.701 120.400 -0.106 0.000 2.404 4 K HA 0.076 4.398 4.320 0.002 0.000 0.194 4 K C 0.155 176.737 176.600 -0.030 0.000 1.023 4 K CA -0.278 55.977 56.287 -0.054 0.000 1.094 4 K CB 0.106 32.587 32.500 -0.032 0.000 0.841 4 K HN 0.232 nan 8.250 nan 0.000 0.523 5 N N 1.221 119.905 118.700 -0.026 0.000 2.479 5 N HA 0.034 4.775 4.740 0.002 0.000 0.257 5 N C 1.062 176.572 175.510 -0.001 0.000 1.232 5 N CA 0.222 53.275 53.050 0.004 0.000 0.920 5 N CB 0.775 39.282 38.487 0.032 0.000 1.105 5 N HN -0.035 nan 8.380 nan 0.000 0.444 6 I N -0.362 120.218 120.570 0.017 0.000 2.400 6 I HA -0.091 4.081 4.170 0.002 0.000 0.248 6 I C 1.250 177.391 176.117 0.039 0.000 1.109 6 I CA 0.647 61.960 61.300 0.022 0.000 1.425 6 I CB -0.122 37.895 38.000 0.029 0.000 1.094 6 I HN 0.360 nan 8.210 nan 0.000 0.425 7 S N 2.147 117.882 115.700 0.057 0.000 2.510 7 S HA 0.125 4.596 4.470 0.002 0.000 0.279 7 S C -1.318 173.323 174.600 0.069 0.000 1.284 7 S CA -1.403 56.850 58.200 0.089 0.000 1.059 7 S CB 0.656 63.912 63.200 0.092 0.000 0.901 7 S HN -0.002 nan 8.310 nan 0.000 0.491 8 P HA -0.089 nan 4.420 nan 0.000 0.222 8 P C 1.444 178.802 177.300 0.097 0.000 1.147 8 P CA 0.528 63.663 63.100 0.059 0.000 0.790 8 P CB -0.051 31.762 31.700 0.188 0.000 0.780 9 I N 1.242 121.843 120.570 0.052 0.000 2.163 9 I HA -0.185 3.986 4.170 0.002 0.000 0.243 9 I C 1.489 177.611 176.117 0.008 0.000 1.085 9 I CA 1.611 62.879 61.300 -0.053 0.000 1.347 9 I CB -1.484 36.394 38.000 -0.203 0.000 1.044 9 I HN 0.027 nan 8.210 nan 0.000 0.408 10 D N -0.252 120.165 120.400 0.028 0.000 2.349 10 D HA 0.138 4.779 4.640 0.002 0.000 0.214 10 D C 1.612 177.987 176.300 0.124 0.000 1.063 10 D CA 0.520 54.554 54.000 0.056 0.000 0.847 10 D CB 0.789 41.618 40.800 0.048 0.000 0.933 10 D HN 0.349 nan 8.370 nan 0.000 0.513 11 G N 0.697 109.549 108.800 0.087 0.000 2.727 11 G HA2 -0.029 3.932 3.960 0.002 0.000 0.212 11 G HA3 -0.029 3.932 3.960 0.002 0.000 0.212 11 G C 1.275 176.203 174.900 0.047 0.000 2.076 11 G CA -0.154 44.988 45.100 0.071 0.000 0.744 11 G HN 0.017 nan 8.290 nan 0.000 0.775 12 R N -0.820 119.572 120.500 -0.180 0.000 2.105 12 R HA -0.082 4.259 4.340 0.002 0.000 0.239 12 R C 1.533 177.674 176.300 -0.264 0.000 1.135 12 R CA 1.499 57.404 56.100 -0.326 0.000 0.967 12 R CB -0.320 29.598 30.300 -0.636 0.000 0.861 12 R HN 0.467 nan 8.270 nan 0.000 0.442 13 Y N -0.043 120.282 120.300 0.041 0.000 2.524 13 Y HA 0.195 4.746 4.550 0.002 0.000 0.266 13 Y C 1.476 177.366 175.900 -0.017 0.000 1.180 13 Y CA -0.302 57.800 58.100 0.003 0.000 1.244 13 Y CB 0.127 38.565 38.460 -0.035 0.000 1.125 13 Y HN -0.055 nan 8.280 nan 0.000 0.524 14 K N 1.790 122.250 120.400 0.100 0.000 2.074 14 K HA -0.224 4.097 4.320 0.002 0.000 0.209 14 K C 2.066 178.659 176.600 -0.012 0.000 1.048 14 K CA 1.614 57.910 56.287 0.015 0.000 0.926 14 K CB -0.089 32.364 32.500 -0.079 0.000 0.713 14 K HN 0.224 nan 8.250 nan 0.000 0.444 15 K N -0.575 119.825 120.400 0.000 0.000 2.057 15 K HA -0.091 4.230 4.320 0.002 0.000 0.207 15 K C 1.771 178.382 176.600 0.018 0.000 1.049 15 K CA 1.423 57.709 56.287 -0.003 0.000 0.931 15 K CB -0.216 32.292 32.500 0.014 0.000 0.714 15 K HN 0.216 nan 8.250 nan 0.000 0.440 16 A N 0.315 123.162 122.820 0.045 0.000 2.119 16 A HA -0.097 4.224 4.320 0.002 0.000 0.217 16 A C 2.017 179.600 177.584 -0.002 0.000 1.153 16 A CA 1.241 53.292 52.037 0.024 0.000 0.692 16 A CB -0.411 18.604 19.000 0.025 0.000 0.799 16 A HN 0.666 nan 8.150 nan 0.000 0.458 17 C N -4.171 115.128 119.300 -0.003 0.000 3.657 17 C HA 0.548 5.009 4.460 0.002 0.000 0.291 17 C C 2.108 177.102 174.990 0.007 0.000 1.572 17 C CA -0.133 58.873 59.018 -0.020 0.000 1.818 17 C CB -0.555 27.140 27.740 -0.074 0.000 2.903 17 C HN 0.432 nan 8.230 nan 0.000 0.632 18 G N 2.521 111.325 108.800 0.007 0.000 2.450 18 G HA2 -0.221 3.741 3.960 0.002 0.000 0.220 18 G HA3 -0.221 3.741 3.960 0.002 0.000 0.220 18 G C 1.663 176.586 174.900 0.038 0.000 1.130 18 G CA 1.369 46.472 45.100 0.006 0.000 0.760 18 G HN 0.817 nan 8.290 nan 0.000 0.557 19 E N 0.894 121.133 120.200 0.065 0.000 2.333 19 E HA -0.097 4.255 4.350 0.002 0.000 0.198 19 E C 2.238 178.989 176.600 0.252 0.000 1.007 19 E CA 0.515 56.992 56.400 0.128 0.000 0.845 19 E CB -0.472 29.308 29.700 0.134 0.000 0.766 19 E HN 0.494 nan 8.360 nan 0.000 0.507 20 L N 1.946 123.296 121.223 0.212 0.000 2.201 20 L HA -0.112 4.229 4.340 0.002 0.000 0.212 20 L C 2.816 179.878 176.870 0.320 0.000 1.105 20 L CA 1.219 56.256 54.840 0.329 0.000 0.775 20 L CB -0.543 41.630 42.059 0.190 0.000 0.913 20 L HN 0.208 nan 8.230 nan 0.000 0.440 21 S N 0.369 116.160 115.700 0.151 0.000 2.442 21 S HA -0.153 4.318 4.470 0.002 0.000 0.236 21 S C 2.090 176.693 174.600 0.004 0.000 1.007 21 S CA 0.806 59.054 58.200 0.080 0.000 0.965 21 S CB -0.291 62.914 63.200 0.009 0.000 0.773 21 S HN 0.351 nan 8.310 nan 0.000 0.504 22 A N 0.127 122.898 122.820 -0.083 0.000 2.125 22 A HA 0.218 4.540 4.320 0.002 0.000 0.219 22 A C 1.582 178.856 177.584 -0.517 0.000 1.156 22 A CA 0.986 52.828 52.037 -0.325 0.000 0.671 22 A CB -0.683 18.011 19.000 -0.509 0.000 0.794 22 A HN 0.637 nan 8.150 nan 0.000 0.459 23 F N -2.934 116.933 119.950 -0.138 0.000 2.553 23 F HA 0.393 4.921 4.527 0.002 0.000 0.282 23 F C -0.088 175.252 175.800 -0.766 0.000 1.089 23 F CA -0.024 57.697 58.000 -0.465 0.000 1.411 23 F CB 0.444 39.218 39.000 -0.376 0.000 1.125 23 F HN 0.029 nan 8.300 nan 0.000 0.610 24 F N 0.775 120.827 119.950 0.170 0.000 2.745 24 F HA 0.517 5.045 4.527 0.002 0.000 0.343 24 F C -0.203 175.641 175.800 0.073 0.000 1.196 24 F CA -1.089 56.974 58.000 0.104 0.000 1.021 24 F CB 1.508 40.575 39.000 0.112 0.000 1.297 24 F HN -0.124 nan 8.300 nan 0.000 0.486 25 S N 0.408 116.225 115.700 0.194 0.000 2.627 25 S HA 0.257 4.728 4.470 0.002 0.000 0.268 25 S C 0.187 174.861 174.600 0.124 0.000 1.130 25 S CA -0.993 57.294 58.200 0.144 0.000 0.819 25 S CB 1.692 64.953 63.200 0.102 0.000 1.100 25 S HN 0.557 nan 8.310 nan 0.000 0.465 26 E N 0.130 120.396 120.200 0.110 0.000 2.153 26 E HA -0.215 4.136 4.350 0.002 0.000 0.194 26 E C 1.630 178.275 176.600 0.075 0.000 0.988 26 E CA 1.533 57.981 56.400 0.081 0.000 0.811 26 E CB -0.276 29.464 29.700 0.066 0.000 0.746 26 E HN 0.780 nan 8.360 nan 0.000 0.466 27 H N -0.367 118.700 119.070 -0.006 0.000 2.319 27 H HA -0.121 4.436 4.556 0.002 0.000 0.299 27 H C 1.888 177.196 175.328 -0.033 0.000 1.092 27 H CA 2.013 58.044 56.048 -0.030 0.000 1.302 27 H CB -0.050 29.696 29.762 -0.027 0.000 1.373 27 H HN 0.208 nan 8.280 nan 0.000 0.497 28 A N 0.521 123.470 122.820 0.215 0.000 1.933 28 A HA -0.138 4.183 4.320 0.002 0.000 0.218 28 A C 2.349 180.007 177.584 0.123 0.000 1.175 28 A CA 1.565 53.698 52.037 0.160 0.000 0.628 28 A CB -0.790 18.232 19.000 0.037 0.000 0.814 28 A HN 0.501 nan 8.150 nan 0.000 0.444 29 L N -0.173 121.057 121.223 0.012 0.000 2.056 29 L HA -0.045 4.296 4.340 0.002 0.000 0.207 29 L C 2.200 179.046 176.870 -0.040 0.000 1.078 29 L CA 1.620 56.419 54.840 -0.068 0.000 0.749 29 L CB -0.458 41.540 42.059 -0.101 0.000 0.901 29 L HN 0.417 nan 8.230 nan 0.000 0.433 30 I N -0.283 120.250 120.570 -0.062 0.000 2.179 30 I HA -0.338 3.833 4.170 0.002 0.000 0.242 30 I C 2.584 178.612 176.117 -0.149 0.000 1.088 30 I CA 1.764 62.994 61.300 -0.117 0.000 1.357 30 I CB -0.428 37.462 38.000 -0.184 0.000 1.051 30 I HN 0.312 nan 8.210 nan 0.000 0.409 31 K N 0.202 120.495 120.400 -0.178 0.000 2.057 31 K HA -0.224 4.097 4.320 0.002 0.000 0.207 31 K C 2.217 178.666 176.600 -0.252 0.000 1.049 31 K CA 1.549 57.692 56.287 -0.240 0.000 0.931 31 K CB -0.147 32.202 32.500 -0.252 0.000 0.714 31 K HN 0.433 nan 8.250 nan 0.000 0.440 32 H N -0.099 118.932 119.070 -0.065 0.000 2.462 32 H HA 0.015 4.572 4.556 0.002 0.000 0.292 32 H C 2.198 177.539 175.328 0.022 0.000 1.049 32 H CA 1.008 57.040 56.048 -0.025 0.000 1.334 32 H CB 0.220 29.937 29.762 -0.075 0.000 1.404 32 H HN 0.227 nan 8.280 nan 0.000 0.544 33 R N 0.403 120.951 120.500 0.080 0.000 2.073 33 R HA -0.075 4.267 4.340 0.002 0.000 0.234 33 R C 2.500 178.882 176.300 0.136 0.000 1.134 33 R CA 1.081 57.241 56.100 0.100 0.000 0.952 33 R CB -0.165 30.175 30.300 0.066 0.000 0.850 33 R HN 0.215 nan 8.270 nan 0.000 0.433 34 I N 0.694 121.311 120.570 0.078 0.000 2.151 34 I HA -0.336 3.835 4.170 0.002 0.000 0.243 34 I C 2.222 178.439 176.117 0.167 0.000 1.080 34 I CA 1.524 62.900 61.300 0.125 0.000 1.339 34 I CB -0.329 37.699 38.000 0.047 0.000 1.039 34 I HN 0.166 nan 8.210 nan 0.000 0.409 35 I N -0.099 120.543 120.570 0.120 0.000 2.226 35 I HA -0.258 3.913 4.170 0.002 0.000 0.245 35 I C 2.516 178.823 176.117 0.316 0.000 1.100 35 I CA 1.199 62.601 61.300 0.170 0.000 1.374 35 I CB -0.389 37.677 38.000 0.110 0.000 1.057 35 I HN 0.031 nan 8.210 nan 0.000 0.413 36 V N 0.629 120.759 119.914 0.360 0.000 2.295 36 V HA -0.242 3.879 4.120 0.002 0.000 0.246 36 V C 2.514 178.924 176.094 0.527 0.000 1.049 36 V CA 1.757 64.355 62.300 0.498 0.000 1.024 36 V CB -0.682 31.333 31.823 0.319 0.000 0.648 36 V HN 0.400 nan 8.190 nan 0.000 0.447 37 E N 0.130 120.581 120.200 0.418 0.000 2.070 37 E HA -0.203 4.149 4.350 0.002 0.000 0.197 37 E C 2.325 179.174 176.600 0.415 0.000 1.004 37 E CA 1.613 58.275 56.400 0.436 0.000 0.805 37 E CB -0.534 29.377 29.700 0.351 0.000 0.744 37 E HN 0.495 nan 8.360 nan 0.000 0.451 38 V N 1.443 121.552 119.914 0.326 0.000 2.295 38 V HA -0.244 3.877 4.120 0.002 0.000 0.246 38 V C 2.434 178.691 176.094 0.271 0.000 1.049 38 V CA 1.816 64.269 62.300 0.256 0.000 1.024 38 V CB -0.466 31.473 31.823 0.193 0.000 0.648 38 V HN 0.201 nan 8.190 nan 0.000 0.447 39 R N -1.132 119.558 120.500 0.318 0.000 2.120 39 R HA -0.206 4.135 4.340 0.002 0.000 0.234 39 R C 2.230 178.751 176.300 0.368 0.000 1.123 39 R CA 1.812 58.084 56.100 0.287 0.000 0.975 39 R CB -0.410 30.000 30.300 0.184 0.000 0.866 39 R HN 0.733 nan 8.270 nan 0.000 0.446 40 W N 1.206 122.674 121.300 0.280 0.000 2.355 40 W HA -0.232 4.429 4.660 0.003 0.000 0.309 40 W C 1.634 178.211 176.519 0.097 0.000 1.206 40 W CA 0.706 58.049 57.345 -0.003 0.000 1.284 40 W CB -0.092 29.448 29.460 0.134 0.000 1.145 40 W HN 0.093 nan 8.180 nan 0.000 0.502 41 L N 1.293 122.635 121.223 0.199 0.000 2.056 41 L HA -0.169 4.172 4.340 0.002 0.000 0.207 41 L C 2.510 179.418 176.870 0.064 0.000 1.078 41 L CA 1.770 56.662 54.840 0.086 0.000 0.749 41 L CB -1.313 40.848 42.059 0.169 0.000 0.901 41 L HN -0.021 nan 8.230 nan 0.000 0.433 42 L N -1.805 119.483 121.223 0.108 0.000 2.043 42 L HA -0.285 4.056 4.340 0.002 0.000 0.212 42 L C 2.457 179.365 176.870 0.062 0.000 1.075 42 L CA 1.668 56.572 54.840 0.108 0.000 0.752 42 L CB -0.713 41.453 42.059 0.179 0.000 0.891 42 L HN 0.294 nan 8.230 nan 0.000 0.432 43 F N 0.472 120.309 119.950 -0.189 0.000 2.113 43 F HA -0.196 4.332 4.527 0.002 0.000 0.297 43 F C 2.209 177.801 175.800 -0.348 0.000 1.103 43 F CA 1.432 59.279 58.000 -0.254 0.000 1.248 43 F CB -0.191 38.570 39.000 -0.398 0.000 0.999 43 F HN -0.137 nan 8.300 nan 0.000 0.475 44 L N 0.222 121.125 121.223 -0.532 0.000 2.079 44 L HA -0.271 4.071 4.340 0.002 0.000 0.210 44 L C 2.247 178.706 176.870 -0.684 0.000 1.081 44 L CA 1.826 56.263 54.840 -0.672 0.000 0.752 44 L CB -1.016 40.728 42.059 -0.525 0.000 0.896 44 L HN 0.271 nan 8.230 nan 0.000 0.433 45 N N 0.323 118.819 118.700 -0.339 0.000 2.084 45 N HA -0.223 4.519 4.740 0.002 0.000 0.190 45 N C 1.741 177.098 175.510 -0.256 0.000 1.030 45 N CA 1.496 54.439 53.050 -0.178 0.000 0.849 45 N CB 0.030 38.590 38.487 0.122 0.000 1.012 45 N HN 0.241 nan 8.380 nan 0.000 0.423 46 E N -0.345 119.712 120.200 -0.237 0.000 2.097 46 E HA -0.188 4.163 4.350 0.002 0.000 0.196 46 E C 1.496 177.879 176.600 -0.361 0.000 1.000 46 E CA 1.238 57.500 56.400 -0.231 0.000 0.804 46 E CB -0.003 29.604 29.700 -0.156 0.000 0.740 46 E HN 0.430 nan 8.360 nan 0.000 0.454 47 E N 0.105 119.956 120.200 -0.581 0.000 2.299 47 E HA -0.070 4.281 4.350 0.002 0.000 0.193 47 E C -0.066 176.208 176.600 -0.545 0.000 0.998 47 E CA 0.277 56.309 56.400 -0.614 0.000 0.851 47 E CB 0.181 29.353 29.700 -0.880 0.000 0.795 47 E HN 0.279 nan 8.360 nan 0.000 0.492 48 E N 0.097 119.940 120.200 -0.594 0.000 2.440 48 E HA -0.229 4.122 4.350 0.002 0.000 0.246 48 E C 0.737 176.953 176.600 -0.640 0.000 1.165 48 E CA 0.079 56.125 56.400 -0.589 0.000 0.726 48 E CB -1.832 27.647 29.700 -0.368 0.000 1.271 48 E HN 0.245 nan 8.360 nan 0.000 0.397 49 L N -1.302 119.421 121.223 -0.834 0.000 2.217 49 L HA -0.065 4.276 4.340 0.002 0.000 0.211 49 L C 1.609 177.765 176.870 -1.190 0.000 1.107 49 L CA 1.183 55.404 54.840 -1.032 0.000 0.783 49 L CB -0.021 41.281 42.059 -1.261 0.000 0.919 49 L HN 0.190 nan 8.230 nan 0.000 0.442 50 F N -2.123 117.524 119.950 -0.504 0.000 2.880 50 F HA 0.254 4.782 4.527 0.002 0.000 0.346 50 F C 0.102 175.722 175.800 -0.300 0.000 1.054 50 F CA -1.008 56.781 58.000 -0.351 0.000 1.151 50 F CB 0.512 39.296 39.000 -0.359 0.000 1.066 50 F HN -0.138 nan 8.300 nan 0.000 0.566 51 F N -0.642 119.180 119.950 -0.213 0.000 2.713 51 F HA 0.580 5.108 4.527 0.001 0.000 0.311 51 F C -0.617 175.080 175.800 -0.172 0.000 1.141 51 F CA -2.143 55.746 58.000 -0.185 0.000 0.939 51 F CB 0.650 39.500 39.000 -0.250 0.000 1.325 51 F HN -0.048 nan 8.300 nan 0.000 0.453 52 E N 1.063 121.343 120.200 0.132 0.000 2.343 52 E HA 0.274 4.625 4.350 0.002 0.000 0.269 52 E C -0.927 175.744 176.600 0.119 0.000 1.047 52 E CA -1.010 55.412 56.400 0.036 0.000 0.874 52 E CB 0.931 30.639 29.700 0.013 0.000 1.033 52 E HN 0.504 nan 8.360 nan 0.000 0.409 53 K N 1.874 122.285 120.400 0.018 0.000 2.511 53 K HA -0.058 4.263 4.320 0.002 0.000 0.277 53 K C 0.549 177.186 176.600 0.061 0.000 1.025 53 K CA 0.216 56.525 56.287 0.037 0.000 1.112 53 K CB 0.141 32.628 32.500 -0.020 0.000 0.859 53 K HN 0.529 nan 8.250 nan 0.000 0.485 54 V N 0.682 120.643 119.914 0.078 0.000 3.611 54 V HA 0.064 4.185 4.120 0.002 0.000 0.296 54 V C 0.745 176.847 176.094 0.014 0.000 1.091 54 V CA -0.595 61.717 62.300 0.021 0.000 1.103 54 V CB 0.330 32.143 31.823 -0.018 0.000 1.157 54 V HN 0.856 nan 8.190 nan 0.000 0.471 55 T N -0.873 113.685 114.554 0.008 0.000 2.926 55 T HA 0.111 4.463 4.350 0.002 0.000 0.307 55 T C 0.595 175.313 174.700 0.030 0.000 1.059 55 T CA 0.320 62.433 62.100 0.022 0.000 1.122 55 T CB 0.438 69.327 68.868 0.036 0.000 0.972 55 T HN 0.772 nan 8.240 nan 0.000 0.545 56 D N 0.379 120.803 120.400 0.040 0.000 2.133 56 D HA -0.182 4.459 4.640 0.002 0.000 0.192 56 D C 1.701 178.046 176.300 0.074 0.000 1.001 56 D CA 1.734 55.763 54.000 0.047 0.000 0.844 56 D CB -0.405 40.422 40.800 0.045 0.000 0.944 56 D HN 0.905 nan 8.370 nan 0.000 0.447 57 H N -0.302 118.766 119.070 -0.003 0.000 2.428 57 H HA 0.117 4.674 4.556 0.002 0.000 0.296 57 H C 1.927 177.253 175.328 -0.002 0.000 1.062 57 H CA 1.515 57.562 56.048 -0.003 0.000 1.350 57 H CB -0.028 29.731 29.762 -0.005 0.000 1.403 57 H HN -0.090 nan 8.280 nan 0.000 0.533 58 S N -0.528 115.129 115.700 -0.072 0.000 2.402 58 S HA -0.125 4.346 4.470 0.002 0.000 0.229 58 S C 2.328 176.865 174.600 -0.106 0.000 1.021 58 S CA 1.004 59.131 58.200 -0.122 0.000 0.974 58 S CB -0.381 62.785 63.200 -0.056 0.000 0.800 58 S HN 0.528 nan 8.310 nan 0.000 0.484 59 V N 0.242 120.122 119.914 -0.056 0.000 2.667 59 V HA -0.029 4.092 4.120 0.002 0.000 0.252 59 V C 1.724 177.793 176.094 -0.041 0.000 1.065 59 V CA 1.507 63.791 62.300 -0.027 0.000 1.083 59 V CB -0.617 31.211 31.823 0.008 0.000 0.692 59 V HN 0.370 nan 8.190 nan 0.000 0.468 60 E N 0.473 120.624 120.200 -0.082 0.000 2.072 60 E HA -0.100 4.252 4.350 0.002 0.000 0.191 60 E C 2.324 178.848 176.600 -0.127 0.000 0.985 60 E CA 1.539 57.889 56.400 -0.084 0.000 0.801 60 E CB -0.176 29.489 29.700 -0.059 0.000 0.750 60 E HN 0.565 nan 8.360 nan 0.000 0.452 61 V N 1.422 121.193 119.914 -0.239 0.000 2.307 61 V HA -0.233 3.888 4.120 0.002 0.000 0.245 61 V C 2.279 178.319 176.094 -0.090 0.000 1.045 61 V CA 1.286 63.470 62.300 -0.193 0.000 1.024 61 V CB -0.369 31.296 31.823 -0.263 0.000 0.651 61 V HN 0.238 nan 8.190 nan 0.000 0.449 62 L N 1.038 122.219 121.223 -0.070 0.000 1.990 62 L HA -0.216 4.126 4.340 0.002 0.000 0.213 62 L C 2.172 179.051 176.870 0.015 0.000 1.072 62 L CA 2.384 57.214 54.840 -0.017 0.000 0.755 62 L CB -1.221 40.838 42.059 0.000 0.000 0.889 62 L HN 0.374 nan 8.230 nan 0.000 0.432 63 N N -0.642 118.066 118.700 0.014 0.000 2.205 63 N HA -0.215 4.526 4.740 0.002 0.000 0.186 63 N C 1.853 177.380 175.510 0.029 0.000 1.015 63 N CA 1.353 54.423 53.050 0.034 0.000 0.862 63 N CB -0.081 38.423 38.487 0.030 0.000 0.986 63 N HN 0.563 nan 8.380 nan 0.000 0.429 64 Q N -0.598 119.208 119.800 0.010 0.000 2.369 64 Q HA 0.098 4.440 4.340 0.002 0.000 0.206 64 Q C 1.837 177.857 176.000 0.032 0.000 0.963 64 Q CA 0.483 56.295 55.803 0.015 0.000 0.894 64 Q CB 0.136 28.873 28.738 -0.001 0.000 0.965 64 Q HN 0.485 nan 8.270 nan 0.000 0.475 65 I N 0.188 120.781 120.570 0.039 0.000 2.286 65 I HA -0.279 3.893 4.170 0.002 0.000 0.248 65 I C 2.177 178.360 176.117 0.110 0.000 1.115 65 I CA 1.131 62.477 61.300 0.076 0.000 1.392 65 I CB -0.215 37.823 38.000 0.064 0.000 1.065 65 I HN 0.171 nan 8.210 nan 0.000 0.418 66 A N 0.209 123.080 122.820 0.085 0.000 1.984 66 A HA -0.091 4.231 4.320 0.002 0.000 0.214 66 A C 2.264 179.867 177.584 0.032 0.000 1.173 66 A CA 1.511 53.591 52.037 0.072 0.000 0.673 66 A CB -0.680 18.372 19.000 0.085 0.000 0.830 66 A HN 0.469 nan 8.150 nan 0.000 0.453 67 T N -4.388 110.184 114.554 0.030 0.000 3.060 67 T HA 0.322 4.673 4.350 0.002 0.000 0.249 67 T C 0.508 175.216 174.700 0.013 0.000 1.079 67 T CA 0.860 62.969 62.100 0.015 0.000 1.013 67 T CB -0.793 68.084 68.868 0.016 0.000 0.975 67 T HN 0.608 nan 8.240 nan 0.000 0.518 68 N N 1.172 119.887 118.700 0.025 0.000 2.752 68 N HA 0.584 5.325 4.740 0.002 0.000 0.260 68 N C -0.601 174.933 175.510 0.040 0.000 1.562 68 N CA -0.735 52.332 53.050 0.027 0.000 0.788 68 N CB -0.052 38.454 38.487 0.031 0.000 1.192 68 N HN 0.496 nan 8.380 nan 0.000 0.503 69 I N 1.633 122.212 120.570 0.016 0.000 2.353 69 I HA 0.486 4.657 4.170 0.002 0.000 0.293 69 I C 0.886 177.000 176.117 -0.005 0.000 0.992 69 I CA -0.526 60.773 61.300 -0.002 0.000 1.268 69 I CB 1.859 39.817 38.000 -0.070 0.000 1.387 69 I HN 0.540 nan 8.210 nan 0.000 0.478 70 T N -0.426 114.127 114.554 -0.002 0.000 2.927 70 T HA 0.322 4.673 4.350 0.002 0.000 0.286 70 T C 0.491 175.198 174.700 0.011 0.000 1.040 70 T CA -0.739 61.377 62.100 0.026 0.000 1.010 70 T CB 1.725 70.618 68.868 0.041 0.000 1.177 70 T HN 0.413 nan 8.240 nan 0.000 0.546 71 D N 0.562 121.007 120.400 0.076 0.000 2.149 71 D HA -0.092 4.549 4.640 0.002 0.000 0.198 71 D C 2.176 178.487 176.300 0.018 0.000 0.990 71 D CA 1.591 55.648 54.000 0.095 0.000 0.839 71 D CB -0.540 40.328 40.800 0.113 0.000 0.948 71 D HN 0.533 nan 8.370 nan 0.000 0.460 72 S N 0.307 116.023 115.700 0.026 0.000 2.365 72 S HA -0.200 4.271 4.470 0.002 0.000 0.225 72 S C 1.476 176.088 174.600 0.020 0.000 1.039 72 S CA 1.600 59.818 58.200 0.030 0.000 1.033 72 S CB -0.253 62.976 63.200 0.049 0.000 0.887 72 S HN 0.085 nan 8.310 nan 0.000 0.447 73 D N 1.222 121.628 120.400 0.010 0.000 2.133 73 D HA -0.094 4.547 4.640 0.002 0.000 0.195 73 D C 2.014 178.129 176.300 -0.307 0.000 0.997 73 D CA 1.141 55.104 54.000 -0.061 0.000 0.840 73 D CB -0.360 40.391 40.800 -0.081 0.000 0.947 73 D HN 0.398 nan 8.370 nan 0.000 0.452 74 I N 1.114 121.521 120.570 -0.272 0.000 2.252 74 I HA -0.168 4.003 4.170 0.002 0.000 0.245 74 I C 2.506 178.523 176.117 -0.166 0.000 1.102 74 I CA 0.679 61.795 61.300 -0.307 0.000 1.385 74 I CB -1.329 36.424 38.000 -0.412 0.000 1.064 74 I HN -0.112 nan 8.210 nan 0.000 0.414 75 A N 0.778 123.550 122.820 -0.081 0.000 1.972 75 A HA -0.232 4.089 4.320 0.002 0.000 0.219 75 A C 2.412 179.988 177.584 -0.014 0.000 1.169 75 A CA 1.670 53.691 52.037 -0.027 0.000 0.635 75 A CB -0.517 18.485 19.000 0.003 0.000 0.810 75 A HN 0.273 nan 8.150 nan 0.000 0.446 76 R N 0.112 120.611 120.500 -0.002 0.000 2.073 76 R HA -0.080 4.261 4.340 0.002 0.000 0.234 76 R C 1.820 178.149 176.300 0.048 0.000 1.134 76 R CA 2.106 58.245 56.100 0.065 0.000 0.952 76 R CB -1.221 29.197 30.300 0.198 0.000 0.850 76 R HN 0.263 nan 8.270 nan 0.000 0.433 77 V N 1.523 121.399 119.914 -0.064 0.000 2.295 77 V HA -0.258 3.863 4.120 0.002 0.000 0.246 77 V C 2.280 178.365 176.094 -0.015 0.000 1.049 77 V CA 1.977 64.241 62.300 -0.060 0.000 1.024 77 V CB -0.490 31.209 31.823 -0.206 0.000 0.648 77 V HN 0.243 nan 8.190 nan 0.000 0.447 78 K N 0.540 120.920 120.400 -0.033 0.000 2.032 78 K HA -0.120 4.201 4.320 0.002 0.000 0.209 78 K C 2.341 178.945 176.600 0.005 0.000 1.048 78 K CA 1.719 58.001 56.287 -0.009 0.000 0.927 78 K CB -1.049 31.445 32.500 -0.011 0.000 0.712 78 K HN 0.478 nan 8.250 nan 0.000 0.441 79 A N 1.517 124.342 122.820 0.008 0.000 1.892 79 A HA -0.185 4.136 4.320 0.002 0.000 0.218 79 A C 2.342 179.929 177.584 0.004 0.000 1.188 79 A CA 1.745 53.788 52.037 0.010 0.000 0.631 79 A CB -0.736 18.275 19.000 0.017 0.000 0.822 79 A HN 0.261 nan 8.150 nan 0.000 0.447 80 I N -0.817 119.763 120.570 0.015 0.000 2.286 80 I HA -0.248 3.923 4.170 0.002 0.000 0.248 80 I C 2.533 178.649 176.117 -0.003 0.000 1.115 80 I CA 1.696 62.993 61.300 -0.005 0.000 1.392 80 I CB -0.374 37.650 38.000 0.040 0.000 1.065 80 I HN 0.500 nan 8.210 nan 0.000 0.418 81 E N 1.168 121.384 120.200 0.026 0.000 2.153 81 E HA -0.257 4.094 4.350 0.002 0.000 0.194 81 E C 1.962 178.576 176.600 0.023 0.000 0.988 81 E CA 1.166 57.589 56.400 0.038 0.000 0.811 81 E CB 0.074 29.798 29.700 0.039 0.000 0.746 81 E HN 0.496 nan 8.360 nan 0.000 0.466 82 E N 0.187 120.393 120.200 0.010 0.000 2.118 82 E HA -0.225 4.126 4.350 0.002 0.000 0.195 82 E C 1.912 178.510 176.600 -0.004 0.000 0.992 82 E CA 1.467 57.869 56.400 0.004 0.000 0.804 82 E CB 0.053 29.753 29.700 -0.000 0.000 0.741 82 E HN 0.353 nan 8.360 nan 0.000 0.458 83 E N -0.454 119.735 120.200 -0.020 0.000 2.033 83 E HA -0.124 4.227 4.350 0.002 0.000 0.189 83 E C 2.337 178.925 176.600 -0.020 0.000 0.979 83 E CA 1.668 58.045 56.400 -0.039 0.000 0.802 83 E CB -0.062 29.584 29.700 -0.090 0.000 0.763 83 E HN 0.308 nan 8.360 nan 0.000 0.449 84 T N -1.070 113.482 114.554 -0.004 0.000 2.904 84 T HA -0.158 4.194 4.350 0.002 0.000 0.267 84 T C 1.104 175.857 174.700 0.087 0.000 1.059 84 T CA 0.814 62.943 62.100 0.049 0.000 1.137 84 T CB -0.376 68.555 68.868 0.104 0.000 0.879 84 T HN 0.293 nan 8.240 nan 0.000 0.467 85 N N 1.447 120.189 118.700 0.069 0.000 2.710 85 N HA -0.266 4.475 4.740 0.002 0.000 0.249 85 N C -0.895 174.679 175.510 0.107 0.000 1.059 85 N CA 0.485 53.574 53.050 0.066 0.000 0.720 85 N CB -0.930 37.584 38.487 0.045 0.000 0.983 85 N HN 0.730 nan 8.380 nan 0.000 0.544 86 H N 0.207 119.298 119.070 0.035 0.000 3.181 86 H HA 0.095 4.652 4.556 0.001 0.000 0.331 86 H C 0.246 175.601 175.328 0.045 0.000 0.988 86 H CA -0.142 55.930 56.048 0.039 0.000 1.449 86 H CB 1.193 30.980 29.762 0.043 0.000 1.749 86 H HN 0.302 nan 8.280 nan 0.000 0.501 87 D N 3.482 123.949 120.400 0.111 0.000 2.097 87 D HA -0.129 4.513 4.640 0.002 0.000 0.197 87 D C 1.692 178.094 176.300 0.170 0.000 0.984 87 D CA 0.785 54.852 54.000 0.110 0.000 0.826 87 D CB -0.207 40.617 40.800 0.040 0.000 0.973 87 D HN 0.270 nan 8.370 nan 0.000 0.460 88 V N 0.279 120.341 119.914 0.247 0.000 2.427 88 V HA -0.184 3.937 4.120 0.002 0.000 0.248 88 V C 2.532 178.686 176.094 0.099 0.000 1.051 88 V CA 1.602 64.015 62.300 0.188 0.000 1.048 88 V CB -0.662 31.288 31.823 0.210 0.000 0.666 88 V HN 0.095 nan 8.190 nan 0.000 0.456 89 K N 1.183 121.651 120.400 0.113 0.000 2.074 89 K HA -0.157 4.164 4.320 0.002 0.000 0.209 89 K C 2.087 178.772 176.600 0.141 0.000 1.048 89 K CA 1.826 58.069 56.287 -0.074 0.000 0.926 89 K CB -0.788 31.617 32.500 -0.158 0.000 0.713 89 K HN 0.419 nan 8.250 nan 0.000 0.444 90 A N -0.214 122.736 122.820 0.216 0.000 1.972 90 A HA -0.103 4.218 4.320 0.002 0.000 0.219 90 A C 2.273 179.990 177.584 0.222 0.000 1.169 90 A CA 1.764 53.945 52.037 0.240 0.000 0.635 90 A CB -0.614 18.474 19.000 0.146 0.000 0.810 90 A HN 0.124 nan 8.150 nan 0.000 0.446 91 V N 0.074 120.078 119.914 0.151 0.000 2.358 91 V HA -0.256 3.865 4.120 0.002 0.000 0.246 91 V C 2.348 178.557 176.094 0.191 0.000 1.047 91 V CA 2.142 64.540 62.300 0.162 0.000 1.035 91 V CB -0.876 31.014 31.823 0.112 0.000 0.658 91 V HN 0.633 nan 8.190 nan 0.000 0.452 92 E N -0.590 119.645 120.200 0.057 0.000 2.023 92 E HA -0.263 4.088 4.350 0.002 0.000 0.196 92 E C 2.175 178.761 176.600 -0.023 0.000 1.003 92 E CA 2.063 58.434 56.400 -0.048 0.000 0.809 92 E CB -0.370 29.141 29.700 -0.315 0.000 0.755 92 E HN 0.696 nan 8.360 nan 0.000 0.449 93 Y N -0.193 120.135 120.300 0.046 0.000 2.151 93 Y HA -0.279 4.272 4.550 0.001 0.000 0.284 93 Y C 2.218 178.163 175.900 0.076 0.000 1.166 93 Y CA 1.510 59.636 58.100 0.044 0.000 1.163 93 Y CB -0.345 38.137 38.460 0.037 0.000 0.974 93 Y HN 0.133 nan 8.280 nan 0.000 0.511 94 F N -0.269 119.771 119.950 0.149 0.000 2.146 94 F HA -0.180 4.348 4.527 0.002 0.000 0.298 94 F C 2.033 177.872 175.800 0.064 0.000 1.096 94 F CA 1.254 59.307 58.000 0.090 0.000 1.275 94 F CB -0.614 38.424 39.000 0.063 0.000 1.008 94 F HN -0.212 nan 8.300 nan 0.000 0.480 95 V N 1.042 121.012 119.914 0.093 0.000 2.427 95 V HA -0.251 3.870 4.120 0.002 0.000 0.248 95 V C 2.435 178.473 176.094 -0.094 0.000 1.051 95 V CA 1.878 64.167 62.300 -0.018 0.000 1.048 95 V CB -0.708 31.214 31.823 0.165 0.000 0.666 95 V HN 0.277 nan 8.190 nan 0.000 0.456 96 K N 0.427 120.802 120.400 -0.043 0.000 2.026 96 K HA -0.222 4.099 4.320 0.002 0.000 0.208 96 K C 2.225 178.777 176.600 -0.079 0.000 1.048 96 K CA 1.849 58.108 56.287 -0.047 0.000 0.929 96 K CB -0.233 32.248 32.500 -0.031 0.000 0.713 96 K HN 0.762 nan 8.250 nan 0.000 0.439 97 E N 1.119 121.262 120.200 -0.095 0.000 2.150 97 E HA -0.175 4.176 4.350 0.002 0.000 0.193 97 E C 1.596 178.082 176.600 -0.190 0.000 0.985 97 E CA 0.952 57.283 56.400 -0.114 0.000 0.814 97 E CB 0.075 29.732 29.700 -0.072 0.000 0.752 97 E HN 0.017 nan 8.360 nan 0.000 0.466 98 K N 0.798 121.001 120.400 -0.328 0.000 2.097 98 K HA -0.067 4.254 4.320 0.002 0.000 0.206 98 K C 2.280 178.781 176.600 -0.165 0.000 1.049 98 K CA 0.908 57.014 56.287 -0.302 0.000 0.933 98 K CB -0.240 32.003 32.500 -0.429 0.000 0.717 98 K HN 0.326 nan 8.250 nan 0.000 0.442 99 L N 0.803 121.945 121.223 -0.135 0.000 2.072 99 L HA -0.087 4.254 4.340 0.002 0.000 0.205 99 L C 2.674 179.497 176.870 -0.077 0.000 1.079 99 L CA 0.980 55.766 54.840 -0.090 0.000 0.752 99 L CB -0.376 41.641 42.059 -0.071 0.000 0.906 99 L HN 0.163 nan 8.230 nan 0.000 0.436 100 K N 0.441 120.796 120.400 -0.074 0.000 2.152 100 K HA -0.175 4.146 4.320 0.002 0.000 0.206 100 K C 1.214 177.783 176.600 -0.053 0.000 1.048 100 K CA 1.499 57.752 56.287 -0.056 0.000 0.933 100 K CB 0.081 32.554 32.500 -0.045 0.000 0.721 100 K HN 0.292 nan 8.250 nan 0.000 0.447 101 N N -0.040 118.622 118.700 -0.064 0.000 2.336 101 N HA -0.039 4.702 4.740 0.002 0.000 0.189 101 N C 1.167 176.649 175.510 -0.047 0.000 1.113 101 N CA 0.596 53.615 53.050 -0.052 0.000 0.858 101 N CB 0.623 39.075 38.487 -0.059 0.000 0.970 101 N HN 0.225 nan 8.380 nan 0.000 0.471 102 S N 0.911 116.579 115.700 -0.052 0.000 2.447 102 S HA -0.063 4.408 4.470 0.002 0.000 0.233 102 S C 0.546 175.130 174.600 -0.026 0.000 1.006 102 S CA 0.208 58.380 58.200 -0.046 0.000 0.957 102 S CB -0.301 62.863 63.200 -0.060 0.000 0.773 102 S HN 0.255 nan 8.310 nan 0.000 0.507 103 K N 0.721 121.107 120.400 -0.022 0.000 3.162 103 K HA -0.114 4.207 4.320 0.002 0.000 0.268 103 K C -0.976 175.623 176.600 -0.003 0.000 1.062 103 K CA 0.497 56.778 56.287 -0.009 0.000 0.769 103 K CB -1.227 31.275 32.500 0.002 0.000 1.274 103 K HN 0.374 nan 8.250 nan 0.000 0.478 104 R N 0.392 120.882 120.500 -0.018 0.000 2.538 104 R HA 0.169 4.510 4.340 0.002 0.000 0.292 104 R C 0.644 176.926 176.300 -0.031 0.000 1.008 104 R CA -0.794 55.297 56.100 -0.017 0.000 0.896 104 R CB 1.281 31.565 30.300 -0.027 0.000 1.187 104 R HN 0.051 nan 8.270 nan 0.000 0.440 105 E N 1.501 121.686 120.200 -0.025 0.000 2.051 105 E HA -0.190 4.161 4.350 0.002 0.000 0.192 105 E C 0.865 177.434 176.600 -0.051 0.000 0.991 105 E CA 1.987 58.367 56.400 -0.032 0.000 0.799 105 E CB 0.252 29.939 29.700 -0.022 0.000 0.748 105 E HN 0.607 nan 8.360 nan 0.000 0.449 106 D N 0.644 121.011 120.400 -0.055 0.000 2.224 106 D HA -0.128 4.513 4.640 0.002 0.000 0.205 106 D C 2.078 178.299 176.300 -0.132 0.000 0.965 106 D CA 0.576 54.525 54.000 -0.085 0.000 0.852 106 D CB -0.610 40.149 40.800 -0.067 0.000 0.947 106 D HN 0.194 nan 8.370 nan 0.000 0.494 107 L N -0.252 120.908 121.223 -0.106 0.000 2.131 107 L HA 0.048 4.389 4.340 0.002 0.000 0.206 107 L C 2.585 179.391 176.870 -0.107 0.000 1.087 107 L CA 0.375 55.145 54.840 -0.116 0.000 0.767 107 L CB -0.252 41.754 42.059 -0.088 0.000 0.917 107 L HN 0.025 nan 8.230 nan 0.000 0.441 108 L N -0.191 120.982 121.223 -0.084 0.000 2.083 108 L HA -0.228 4.113 4.340 0.002 0.000 0.209 108 L C 2.556 179.376 176.870 -0.084 0.000 1.083 108 L CA 1.350 56.146 54.840 -0.073 0.000 0.752 108 L CB -0.476 41.551 42.059 -0.054 0.000 0.899 108 L HN 0.246 nan 8.230 nan 0.000 0.433 109 K N 0.436 120.777 120.400 -0.099 0.000 2.097 109 K HA -0.146 4.176 4.320 0.002 0.000 0.206 109 K C 1.869 178.390 176.600 -0.132 0.000 1.049 109 K CA 1.552 57.776 56.287 -0.105 0.000 0.933 109 K CB -0.032 32.402 32.500 -0.111 0.000 0.717 109 K HN 0.466 nan 8.250 nan 0.000 0.442 110 I N -1.751 118.688 120.570 -0.218 0.000 3.968 110 I HA 0.029 4.200 4.170 0.002 0.000 0.328 110 I C 1.611 177.683 176.117 -0.076 0.000 1.290 110 I CA -0.015 61.118 61.300 -0.279 0.000 1.163 110 I CB 0.070 37.550 38.000 -0.867 0.000 1.024 110 I HN -0.085 nan 8.210 nan 0.000 0.413 111 K N 1.127 121.477 120.400 -0.084 0.000 2.281 111 K HA -0.117 4.205 4.320 0.002 0.000 0.203 111 K C 1.230 177.799 176.600 -0.052 0.000 1.046 111 K CA 1.354 57.611 56.287 -0.050 0.000 0.938 111 K CB -0.290 32.174 32.500 -0.060 0.000 0.737 111 K HN 0.271 nan 8.250 nan 0.000 0.458 112 E N 0.397 120.527 120.200 -0.117 0.000 2.418 112 E HA -0.115 4.237 4.350 0.002 0.000 0.197 112 E C 0.692 177.109 176.600 -0.305 0.000 1.026 112 E CA 0.811 57.076 56.400 -0.225 0.000 0.862 112 E CB -0.107 29.395 29.700 -0.330 0.000 0.799 112 E HN 0.552 nan 8.360 nan 0.000 0.518 113 Y N -0.199 120.021 120.300 -0.133 0.000 2.461 113 Y HA 0.065 4.617 4.550 0.002 0.000 0.277 113 Y C 0.728 176.696 175.900 0.115 0.000 1.182 113 Y CA -0.272 57.766 58.100 -0.104 0.000 1.276 113 Y CB 0.426 38.826 38.460 -0.099 0.000 1.087 113 Y HN -0.279 nan 8.280 nan 0.000 0.519 114 V N 1.260 121.298 119.914 0.206 0.000 2.540 114 V HA -0.148 3.973 4.120 0.002 0.000 0.297 114 V C 0.722 177.046 176.094 0.383 0.000 1.024 114 V CA 0.857 63.316 62.300 0.264 0.000 1.105 114 V CB -0.201 31.711 31.823 0.148 0.000 0.938 114 V HN 0.685 nan 8.190 nan 0.000 0.482 115 H N 2.920 122.219 119.070 0.382 0.000 2.992 115 H HA -0.240 4.317 4.556 0.001 0.000 0.266 115 H C -0.175 175.363 175.328 0.351 0.000 1.200 115 H CA 0.698 56.932 56.048 0.310 0.000 1.135 115 H CB -1.547 28.280 29.762 0.109 0.000 1.282 115 H HN 0.689 nan 8.280 nan 0.000 0.351 116 Y N 1.601 122.159 120.300 0.430 0.000 2.526 116 Y HA 0.209 4.761 4.550 0.003 0.000 0.330 116 Y C 1.422 177.453 175.900 0.219 0.000 1.156 116 Y CA 0.899 59.156 58.100 0.261 0.000 1.419 116 Y CB 0.019 38.633 38.460 0.256 0.000 1.250 116 Y HN 0.380 nan 8.280 nan 0.000 0.540 117 L N 1.881 122.857 121.223 -0.411 0.000 5.174 117 L HA -0.385 3.956 4.340 0.002 0.000 0.420 117 L C 0.418 177.016 176.870 -0.454 0.000 0.973 117 L CA 0.441 54.892 54.840 -0.649 0.000 1.381 117 L CB -2.399 39.011 42.059 -1.081 0.000 1.819 117 L HN 0.526 nan 8.230 nan 0.000 0.645 118 C N 0.200 119.229 119.300 -0.453 0.000 2.520 118 C HA 0.548 5.009 4.460 0.002 0.000 0.376 118 C C 1.303 175.994 174.990 -0.497 0.000 1.268 118 C CA 0.321 58.906 59.018 -0.721 0.000 2.414 118 C CB 1.246 28.240 27.740 -1.243 0.000 2.521 118 C HN 0.337 nan 8.230 nan 0.000 0.618 119 T N -0.030 114.266 114.554 -0.430 0.000 2.952 119 T HA 0.225 4.577 4.350 0.002 0.000 0.286 119 T C 1.122 175.763 174.700 -0.098 0.000 1.024 119 T CA -0.374 61.628 62.100 -0.163 0.000 1.029 119 T CB 1.190 69.975 68.868 -0.138 0.000 1.094 119 T HN 0.720 nan 8.240 nan 0.000 0.515 120 S N 1.754 117.519 115.700 0.110 0.000 2.383 120 S HA -0.098 4.373 4.470 0.002 0.000 0.229 120 S C 1.808 176.439 174.600 0.051 0.000 1.030 120 S CA 0.994 59.300 58.200 0.176 0.000 1.002 120 S CB -0.184 63.162 63.200 0.242 0.000 0.829 120 S HN 0.678 nan 8.310 nan 0.000 0.467 121 E N 1.261 121.455 120.200 -0.011 0.000 2.268 121 E HA -0.093 4.258 4.350 0.002 0.000 0.195 121 E C 1.407 177.947 176.600 -0.100 0.000 0.995 121 E CA 0.562 56.951 56.400 -0.020 0.000 0.836 121 E CB -0.380 29.304 29.700 -0.027 0.000 0.763 121 E HN 0.477 nan 8.360 nan 0.000 0.491 122 D N 0.694 120.919 120.400 -0.291 0.000 2.104 122 D HA -0.151 4.490 4.640 0.002 0.000 0.194 122 D C 1.931 178.059 176.300 -0.285 0.000 0.994 122 D CA 0.752 54.406 54.000 -0.575 0.000 0.830 122 D CB -0.047 39.899 40.800 -1.424 0.000 0.959 122 D HN 0.183 nan 8.370 nan 0.000 0.452 123 I N 1.200 121.674 120.570 -0.159 0.000 2.233 123 I HA -0.161 4.010 4.170 0.002 0.000 0.243 123 I C 1.926 178.098 176.117 0.091 0.000 1.093 123 I CA 0.867 62.216 61.300 0.082 0.000 1.380 123 I CB -1.265 36.821 38.000 0.144 0.000 1.067 123 I HN -0.035 nan 8.210 nan 0.000 0.413 124 N N 1.882 120.639 118.700 0.095 0.000 2.084 124 N HA -0.224 4.517 4.740 0.002 0.000 0.190 124 N C 1.599 177.251 175.510 0.237 0.000 1.030 124 N CA 1.934 55.082 53.050 0.164 0.000 0.849 124 N CB -0.790 37.831 38.487 0.223 0.000 1.012 124 N HN 0.624 nan 8.380 nan 0.000 0.423 125 N N 0.347 119.158 118.700 0.186 0.000 2.244 125 N HA -0.084 4.658 4.740 0.002 0.000 0.183 125 N C 1.431 177.025 175.510 0.140 0.000 1.016 125 N CA 0.995 54.171 53.050 0.211 0.000 0.866 125 N CB -0.316 38.257 38.487 0.143 0.000 0.980 125 N HN -0.070 nan 8.380 nan 0.000 0.430 126 V N 0.505 120.437 119.914 0.030 0.000 2.379 126 V HA -0.069 4.052 4.120 0.002 0.000 0.245 126 V C 2.708 178.716 176.094 -0.144 0.000 1.044 126 V CA 1.617 63.817 62.300 -0.166 0.000 1.036 126 V CB -1.169 30.392 31.823 -0.437 0.000 0.664 126 V HN 0.581 nan 8.190 nan 0.000 0.453 127 A N -0.894 121.891 122.820 -0.059 0.000 1.883 127 A HA -0.268 4.053 4.320 0.002 0.000 0.217 127 A C 2.092 179.608 177.584 -0.113 0.000 1.186 127 A CA 2.120 54.116 52.037 -0.069 0.000 0.624 127 A CB -0.840 18.122 19.000 -0.064 0.000 0.822 127 A HN 0.582 nan 8.150 nan 0.000 0.444 128 Y N -0.317 120.004 120.300 0.035 0.000 2.163 128 Y HA -0.105 4.446 4.550 0.002 0.000 0.288 128 Y C 2.970 178.941 175.900 0.120 0.000 1.136 128 Y CA 1.101 59.260 58.100 0.099 0.000 1.147 128 Y CB -0.339 38.210 38.460 0.148 0.000 0.987 128 Y HN 0.353 nan 8.280 nan 0.000 0.509 129 A N -0.030 122.947 122.820 0.262 0.000 1.883 129 A HA -0.268 4.053 4.320 0.002 0.000 0.217 129 A C 2.309 179.946 177.584 0.088 0.000 1.186 129 A CA 2.644 54.790 52.037 0.182 0.000 0.624 129 A CB -1.445 17.566 19.000 0.019 0.000 0.822 129 A HN 0.533 nan 8.150 nan 0.000 0.444 130 T N -3.325 111.234 114.554 0.010 0.000 2.857 130 T HA -0.161 4.190 4.350 0.002 0.000 0.266 130 T C 1.879 176.566 174.700 -0.021 0.000 1.048 130 T CA 1.460 63.564 62.100 0.006 0.000 1.139 130 T CB -1.099 67.788 68.868 0.031 0.000 0.874 130 T HN 0.397 nan 8.240 nan 0.000 0.455 131 C N 0.777 120.000 119.300 -0.128 0.000 2.453 131 C HA 0.169 4.630 4.460 0.002 0.000 0.277 131 C C 2.613 177.578 174.990 -0.043 0.000 1.262 131 C CA 0.370 59.238 59.018 -0.250 0.000 1.718 131 C CB -1.429 25.937 27.740 -0.624 0.000 2.031 131 C HN 0.547 nan 8.230 nan 0.000 0.480 132 L N 1.682 123.011 121.223 0.177 0.000 2.017 132 L HA -0.104 4.237 4.340 0.002 0.000 0.208 132 L C 2.450 179.431 176.870 0.185 0.000 1.073 132 L CA 1.987 57.045 54.840 0.364 0.000 0.745 132 L CB -0.969 41.350 42.059 0.433 0.000 0.894 132 L HN 0.300 nan 8.230 nan 0.000 0.432 133 K N -0.795 119.689 120.400 0.140 0.000 2.009 133 K HA -0.199 4.122 4.320 0.002 0.000 0.210 133 K C 2.010 178.644 176.600 0.057 0.000 1.049 133 K CA 1.644 57.984 56.287 0.087 0.000 0.929 133 K CB -0.330 32.206 32.500 0.061 0.000 0.714 133 K HN 0.432 nan 8.250 nan 0.000 0.440 134 A N 0.854 123.721 122.820 0.079 0.000 1.883 134 A HA -0.232 4.089 4.320 0.002 0.000 0.217 134 A C 2.504 180.052 177.584 -0.061 0.000 1.186 134 A CA 1.811 53.918 52.037 0.116 0.000 0.624 134 A CB -1.380 17.780 19.000 0.266 0.000 0.822 134 A HN 0.676 nan 8.150 nan 0.000 0.444 135 C N -0.476 118.651 119.300 -0.288 0.000 2.398 135 C HA -0.110 4.351 4.460 0.002 0.000 0.276 135 C C 2.679 177.462 174.990 -0.344 0.000 1.222 135 C CA 1.349 59.875 59.018 -0.820 0.000 1.746 135 C CB -1.566 25.898 27.740 -0.460 0.000 2.039 135 C HN 0.592 nan 8.230 nan 0.000 0.470 136 L N 0.963 122.120 121.223 -0.111 0.000 2.027 136 L HA -0.090 4.251 4.340 0.002 0.000 0.206 136 L C 2.386 179.231 176.870 -0.041 0.000 1.074 136 L CA 1.765 56.582 54.840 -0.040 0.000 0.745 136 L CB -0.899 41.170 42.059 0.015 0.000 0.898 136 L HN 0.382 nan 8.230 nan 0.000 0.433 137 N N -0.064 118.619 118.700 -0.028 0.000 2.166 137 N HA -0.156 4.585 4.740 0.002 0.000 0.186 137 N C 1.281 176.785 175.510 -0.010 0.000 1.019 137 N CA 1.285 54.330 53.050 -0.008 0.000 0.856 137 N CB -0.249 38.246 38.487 0.014 0.000 0.993 137 N HN 0.331 nan 8.380 nan 0.000 0.426 138 D N -1.175 119.205 120.400 -0.034 0.000 2.338 138 D HA 0.125 4.767 4.640 0.002 0.000 0.208 138 D C 1.620 177.907 176.300 -0.021 0.000 0.997 138 D CA 0.302 54.303 54.000 0.002 0.000 0.880 138 D CB 0.568 41.420 40.800 0.086 0.000 0.980 138 D HN 0.047 nan 8.370 nan 0.000 0.509 139 V N -0.332 119.519 119.914 -0.106 0.000 3.054 139 V HA 0.017 4.138 4.120 0.002 0.000 0.227 139 V C 2.289 178.372 176.094 -0.019 0.000 1.252 139 V CA 0.157 62.413 62.300 -0.073 0.000 1.279 139 V CB 0.064 31.789 31.823 -0.163 0.000 1.118 139 V HN -0.086 nan 8.190 nan 0.000 0.504 140 V N 0.769 120.665 119.914 -0.031 0.000 2.244 140 V HA -0.188 3.933 4.120 0.002 0.000 0.244 140 V C 2.240 178.389 176.094 0.092 0.000 1.042 140 V CA 2.395 64.736 62.300 0.067 0.000 1.006 140 V CB -0.446 31.416 31.823 0.066 0.000 0.641 140 V HN 0.417 nan 8.190 nan 0.000 0.446 141 I N 0.128 120.716 120.570 0.031 0.000 2.226 141 I HA -0.136 4.035 4.170 0.002 0.000 0.245 141 I C -0.247 175.866 176.117 -0.007 0.000 1.100 141 I CA 1.494 62.795 61.300 0.002 0.000 1.374 141 I CB -1.575 36.416 38.000 -0.015 0.000 1.057 141 I HN 0.348 nan 8.210 nan 0.000 0.413 142 P HA -0.175 nan 4.420 nan 0.000 0.216 142 P C 1.887 179.197 177.300 0.015 0.000 1.150 142 P CA 1.281 64.386 63.100 0.010 0.000 0.837 142 P CB -0.097 31.614 31.700 0.018 0.000 0.786 143 C N -1.160 118.164 119.300 0.041 0.000 2.432 143 C HA -0.113 4.348 4.460 0.002 0.000 0.277 143 C C 2.570 177.539 174.990 -0.034 0.000 1.249 143 C CA 0.653 59.708 59.018 0.061 0.000 1.725 143 C CB -1.822 26.023 27.740 0.174 0.000 2.028 143 C HN 0.111 nan 8.230 nan 0.000 0.477 144 L N 0.402 121.543 121.223 -0.137 0.000 2.042 144 L HA -0.197 4.144 4.340 0.002 0.000 0.210 144 L C 2.661 179.446 176.870 -0.143 0.000 1.076 144 L CA 2.050 56.715 54.840 -0.291 0.000 0.749 144 L CB -0.684 41.193 42.059 -0.303 0.000 0.893 144 L HN 0.478 nan 8.230 nan 0.000 0.432 145 E N -0.350 119.806 120.200 -0.073 0.000 2.153 145 E HA -0.241 4.110 4.350 0.002 0.000 0.194 145 E C 2.128 178.733 176.600 0.008 0.000 0.988 145 E CA 0.963 57.348 56.400 -0.025 0.000 0.811 145 E CB 0.028 29.723 29.700 -0.008 0.000 0.746 145 E HN 0.433 nan 8.360 nan 0.000 0.466 146 K N 0.444 120.846 120.400 0.004 0.000 2.097 146 K HA -0.095 4.226 4.320 0.002 0.000 0.205 146 K C 2.127 178.745 176.600 0.029 0.000 1.050 146 K CA 0.901 57.203 56.287 0.024 0.000 0.938 146 K CB -0.060 32.456 32.500 0.026 0.000 0.718 146 K HN 0.129 nan 8.250 nan 0.000 0.442 147 I N 0.980 121.548 120.570 -0.003 0.000 2.179 147 I HA -0.320 3.851 4.170 0.002 0.000 0.242 147 I C 2.513 178.665 176.117 0.058 0.000 1.088 147 I CA 1.292 62.598 61.300 0.009 0.000 1.357 147 I CB -0.237 37.727 38.000 -0.060 0.000 1.051 147 I HN 0.184 nan 8.210 nan 0.000 0.409 148 M N -0.086 119.538 119.600 0.039 0.000 2.088 148 M HA -0.289 4.192 4.480 0.002 0.000 0.256 148 M C 2.431 178.894 176.300 0.271 0.000 1.071 148 M CA 1.990 57.358 55.300 0.113 0.000 1.097 148 M CB -0.482 32.123 32.600 0.008 0.000 1.315 148 M HN 0.268 nan 8.290 nan 0.000 0.406 149 L N 0.570 121.897 121.223 0.173 0.000 2.012 149 L HA -0.218 4.124 4.340 0.002 0.000 0.210 149 L C 2.304 179.240 176.870 0.110 0.000 1.073 149 L CA 1.999 56.925 54.840 0.143 0.000 0.748 149 L CB -0.665 41.447 42.059 0.088 0.000 0.891 149 L HN 0.114 nan 8.230 nan 0.000 0.431 150 K N -0.372 120.089 120.400 0.102 0.000 2.057 150 K HA -0.125 4.196 4.320 0.002 0.000 0.207 150 K C 2.004 178.673 176.600 0.115 0.000 1.049 150 K CA 1.793 58.138 56.287 0.096 0.000 0.931 150 K CB -0.571 31.986 32.500 0.096 0.000 0.714 150 K HN 0.432 nan 8.250 nan 0.000 0.440 151 L N 0.572 121.887 121.223 0.154 0.000 2.042 151 L HA -0.181 4.160 4.340 0.002 0.000 0.210 151 L C 2.621 179.554 176.870 0.105 0.000 1.076 151 L CA 1.706 56.649 54.840 0.172 0.000 0.749 151 L CB -0.439 41.771 42.059 0.252 0.000 0.893 151 L HN 0.252 nan 8.230 nan 0.000 0.432 152 K N -0.103 120.345 120.400 0.081 0.000 2.103 152 K HA -0.172 4.149 4.320 0.002 0.000 0.204 152 K C 1.607 178.136 176.600 -0.119 0.000 1.052 152 K CA 1.430 57.609 56.287 -0.180 0.000 0.945 152 K CB 0.070 32.334 32.500 -0.392 0.000 0.722 152 K HN 0.211 nan 8.250 nan 0.000 0.443 153 D N 1.042 121.417 120.400 -0.042 0.000 2.117 153 D HA -0.152 4.490 4.640 0.002 0.000 0.197 153 D C 1.944 178.209 176.300 -0.059 0.000 0.987 153 D CA 0.981 54.952 54.000 -0.049 0.000 0.829 153 D CB -0.106 40.686 40.800 -0.013 0.000 0.961 153 D HN 0.224 nan 8.370 nan 0.000 0.460 154 L N 0.619 121.850 121.223 0.012 0.000 2.046 154 L HA -0.132 4.210 4.340 0.002 0.000 0.208 154 L C 2.532 179.417 176.870 0.026 0.000 1.077 154 L CA 1.091 55.979 54.840 0.081 0.000 0.747 154 L CB -0.431 41.745 42.059 0.195 0.000 0.896 154 L HN -0.025 nan 8.230 nan 0.000 0.432 155 A N -0.310 122.483 122.820 -0.045 0.000 1.908 155 A HA -0.161 4.160 4.320 0.002 0.000 0.218 155 A C 2.320 179.855 177.584 -0.081 0.000 1.181 155 A CA 2.008 53.994 52.037 -0.085 0.000 0.627 155 A CB -0.798 18.124 19.000 -0.129 0.000 0.818 155 A HN 0.207 nan 8.150 nan 0.000 0.445 156 V N -0.294 119.553 119.914 -0.111 0.000 2.323 156 V HA -0.215 3.906 4.120 0.002 0.000 0.244 156 V C 2.501 178.526 176.094 -0.115 0.000 1.041 156 V CA 2.108 64.342 62.300 -0.110 0.000 1.025 156 V CB -0.702 31.047 31.823 -0.123 0.000 0.656 156 V HN 0.759 nan 8.190 nan 0.000 0.451 157 E N -0.454 119.625 120.200 -0.203 0.000 2.110 157 E HA -0.219 4.132 4.350 0.002 0.000 0.193 157 E C 1.365 177.770 176.600 -0.325 0.000 0.988 157 E CA 1.558 57.742 56.400 -0.360 0.000 0.804 157 E CB 0.005 29.317 29.700 -0.647 0.000 0.745 157 E HN 0.738 nan 8.360 nan 0.000 0.458 158 Y N -0.030 120.313 120.300 0.071 0.000 2.607 158 Y HA 0.157 4.708 4.550 0.002 0.000 0.266 158 Y C 1.982 177.926 175.900 0.074 0.000 1.178 158 Y CA 0.217 58.386 58.100 0.116 0.000 1.226 158 Y CB 0.138 38.759 38.460 0.267 0.000 1.144 158 Y HN 0.085 nan 8.280 nan 0.000 0.528 159 S N -0.774 115.005 115.700 0.132 0.000 2.392 159 S HA -0.295 4.176 4.470 0.002 0.000 0.232 159 S C 1.696 176.375 174.600 0.132 0.000 1.041 159 S CA 2.054 60.306 58.200 0.088 0.000 1.026 159 S CB -0.532 62.693 63.200 0.042 0.000 0.845 159 S HN 0.649 nan 8.310 nan 0.000 0.465 160 H N 0.164 119.275 119.070 0.069 0.000 2.586 160 H HA 0.393 4.950 4.556 0.002 0.000 0.273 160 H C -0.476 174.892 175.328 0.066 0.000 0.997 160 H CA 0.029 56.110 56.048 0.055 0.000 1.177 160 H CB 0.438 30.226 29.762 0.043 0.000 1.471 160 H HN 0.247 nan 8.280 nan 0.000 0.538 161 V N 4.646 124.625 119.914 0.109 0.000 2.405 161 V HA 0.141 4.262 4.120 0.002 0.000 0.264 161 V C -2.096 173.992 176.094 -0.010 0.000 1.048 161 V CA -1.337 61.008 62.300 0.075 0.000 0.966 161 V CB 0.912 32.822 31.823 0.145 0.000 1.015 161 V HN 0.246 nan 8.190 nan 0.000 0.477 162 P HA 0.332 nan 4.420 nan 0.000 0.271 162 P C -0.910 176.360 177.300 -0.049 0.000 1.218 162 P CA -0.274 62.776 63.100 -0.082 0.000 0.780 162 P CB 0.787 32.426 31.700 -0.102 0.000 0.901 163 L N 3.673 124.872 121.223 -0.040 0.000 2.505 163 L HA 0.457 4.798 4.340 0.002 0.000 0.266 163 L C -1.518 175.352 176.870 0.000 0.000 0.954 163 L CA -0.999 53.829 54.840 -0.020 0.000 0.852 163 L CB 1.666 43.718 42.059 -0.012 0.000 1.282 163 L HN 0.079 nan 8.230 nan 0.000 0.403 164 L N 4.103 125.336 121.223 0.016 0.000 2.562 164 L HA 0.336 4.677 4.340 0.002 0.000 0.271 164 L C 0.312 177.226 176.870 0.073 0.000 1.167 164 L CA 0.987 55.846 54.840 0.032 0.000 0.917 164 L CB 0.353 42.432 42.059 0.033 0.000 1.187 164 L HN 0.835 nan 8.230 nan 0.000 0.482 165 S N 5.506 121.241 115.700 0.059 0.000 2.593 165 S HA 0.490 4.961 4.470 0.002 0.000 0.269 165 S C -0.026 174.623 174.600 0.082 0.000 1.334 165 S CA -0.468 57.779 58.200 0.079 0.000 1.015 165 S CB 0.550 63.777 63.200 0.045 0.000 0.912 165 S HN 0.588 nan 8.310 nan 0.000 0.541 166 R N 1.117 121.668 120.500 0.085 0.000 2.514 166 R HA 0.430 4.771 4.340 0.002 0.000 0.296 166 R C -1.010 175.320 176.300 0.049 0.000 1.012 166 R CA -0.499 55.644 56.100 0.072 0.000 0.897 166 R CB 1.899 32.242 30.300 0.071 0.000 1.184 166 R HN 0.744 nan 8.270 nan 0.000 0.440 167 T N -0.913 113.680 114.554 0.065 0.000 2.841 167 T HA 0.271 4.623 4.350 0.002 0.000 0.283 167 T C 0.305 175.072 174.700 0.112 0.000 1.000 167 T CA -0.783 61.324 62.100 0.012 0.000 0.977 167 T CB 0.923 69.807 68.868 0.027 0.000 0.979 167 T HN 0.837 nan 8.240 nan 0.000 0.446 168 H N 1.455 120.537 119.070 0.019 0.000 2.776 168 H HA -0.278 4.279 4.556 0.002 0.000 0.300 168 H C 1.559 176.899 175.328 0.020 0.000 1.161 168 H CA 1.062 57.120 56.048 0.018 0.000 1.147 168 H CB -1.794 27.979 29.762 0.017 0.000 1.366 168 H HN 1.658 nan 8.280 nan 0.000 0.397 169 G N -0.229 108.630 108.800 0.098 0.000 2.184 169 G HA2 -0.326 3.635 3.960 0.002 0.000 0.264 169 G HA3 -0.326 3.635 3.960 0.002 0.000 0.264 169 G C 0.131 175.079 174.900 0.080 0.000 0.975 169 G CA 0.902 46.047 45.100 0.075 0.000 0.642 169 G HN 0.581 nan 8.290 nan 0.000 0.536 170 Q N 0.068 119.930 119.800 0.103 0.000 2.351 170 Q HA 0.507 4.849 4.340 0.002 0.000 0.273 170 Q C -2.690 173.362 176.000 0.087 0.000 1.077 170 Q CA -2.346 53.510 55.803 0.088 0.000 0.843 170 Q CB 2.047 30.834 28.738 0.083 0.000 1.367 170 Q HN 0.068 nan 8.270 nan 0.000 0.449 171 P HA -0.015 nan 4.420 nan 0.000 0.262 171 P C -1.484 175.860 177.300 0.074 0.000 1.182 171 P CA 0.562 63.703 63.100 0.068 0.000 0.761 171 P CB 0.524 32.260 31.700 0.060 0.000 0.795 172 A N 2.594 125.456 122.820 0.070 0.000 2.569 172 A HA 0.611 4.933 4.320 0.002 0.000 0.290 172 A C -0.365 177.258 177.584 0.066 0.000 1.136 172 A CA -0.580 51.501 52.037 0.073 0.000 0.710 172 A CB 0.689 19.731 19.000 0.070 0.000 1.303 172 A HN 0.355 nan 8.150 nan 0.000 0.413 173 S N 1.375 117.125 115.700 0.083 0.000 2.711 173 S HA 0.118 4.590 4.470 0.002 0.000 0.320 173 S C 0.852 175.438 174.600 -0.022 0.000 1.240 173 S CA 0.350 58.594 58.200 0.074 0.000 1.034 173 S CB -0.129 63.091 63.200 0.033 0.000 0.741 173 S HN 0.767 nan 8.310 nan 0.000 0.496 174 S N 2.014 117.682 115.700 -0.052 0.000 2.589 174 S HA 0.393 4.864 4.470 0.002 0.000 0.265 174 S C 0.691 175.225 174.600 -0.110 0.000 1.342 174 S CA -0.544 57.613 58.200 -0.072 0.000 1.005 174 S CB 1.129 64.282 63.200 -0.078 0.000 0.909 174 S HN 0.831 nan 8.310 nan 0.000 0.555 175 T N -0.218 114.294 114.554 -0.070 0.000 2.604 175 T HA 0.730 5.081 4.350 0.002 0.000 0.267 175 T C -0.904 173.760 174.700 -0.061 0.000 0.923 175 T CA -0.350 61.710 62.100 -0.067 0.000 1.077 175 T CB 1.172 70.023 68.868 -0.028 0.000 1.392 175 T HN 0.827 nan 8.240 nan 0.000 0.531 176 T N -0.736 113.792 114.554 -0.044 0.000 2.906 176 T HA 0.526 4.877 4.350 0.002 0.000 0.295 176 T C 0.468 175.174 174.700 0.010 0.000 1.075 176 T CA -0.639 61.450 62.100 -0.019 0.000 1.005 176 T CB 1.206 70.060 68.868 -0.023 0.000 1.136 176 T HN 0.412 nan 8.240 nan 0.000 0.498 177 F N 2.037 121.922 119.950 -0.108 0.000 2.134 177 F HA 0.136 4.664 4.527 0.002 0.000 0.299 177 F C 2.296 178.080 175.800 -0.026 0.000 1.097 177 F CA 2.218 60.123 58.000 -0.158 0.000 1.264 177 F CB -0.935 37.907 39.000 -0.264 0.000 1.001 177 F HN 0.792 nan 8.300 nan 0.000 0.479 178 G N -0.086 108.673 108.800 -0.069 0.000 2.440 178 G HA2 -0.351 3.611 3.960 0.002 0.000 0.218 178 G HA3 -0.351 3.611 3.960 0.002 0.000 0.218 178 G C 1.674 176.482 174.900 -0.152 0.000 1.154 178 G CA 1.102 46.139 45.100 -0.106 0.000 0.767 178 G HN 0.319 nan 8.290 nan 0.000 0.552 179 K N 0.905 121.242 120.400 -0.104 0.000 2.057 179 K HA -0.074 4.247 4.320 0.002 0.000 0.207 179 K C 2.343 178.874 176.600 -0.115 0.000 1.049 179 K CA 1.356 57.589 56.287 -0.090 0.000 0.931 179 K CB -0.266 32.200 32.500 -0.057 0.000 0.714 179 K HN 0.194 nan 8.250 nan 0.000 0.440 180 E N -0.111 120.004 120.200 -0.141 0.000 2.153 180 E HA -0.138 4.213 4.350 0.002 0.000 0.194 180 E C 1.894 178.460 176.600 -0.056 0.000 0.988 180 E CA 0.999 57.343 56.400 -0.094 0.000 0.811 180 E CB -0.199 29.503 29.700 0.002 0.000 0.746 180 E HN 0.363 nan 8.360 nan 0.000 0.466 181 M N 0.039 119.532 119.600 -0.179 0.000 2.200 181 M HA 0.039 4.520 4.480 0.002 0.000 0.265 181 M C 2.311 178.661 176.300 0.083 0.000 1.066 181 M CA 0.933 56.230 55.300 -0.004 0.000 1.127 181 M CB -1.150 31.330 32.600 -0.201 0.000 1.379 181 M HN 0.026 nan 8.290 nan 0.000 0.420 182 A N 1.302 124.109 122.820 -0.021 0.000 1.908 182 A HA -0.204 4.117 4.320 0.002 0.000 0.218 182 A C 1.995 179.601 177.584 0.037 0.000 1.181 182 A CA 1.861 53.901 52.037 0.004 0.000 0.627 182 A CB -0.807 18.149 19.000 -0.074 0.000 0.818 182 A HN 0.476 nan 8.150 nan 0.000 0.445 183 N N -0.387 118.267 118.700 -0.076 0.000 2.061 183 N HA -0.167 4.574 4.740 0.002 0.000 0.193 183 N C 1.353 176.759 175.510 -0.173 0.000 1.030 183 N CA 1.723 54.662 53.050 -0.184 0.000 0.856 183 N CB -0.715 37.557 38.487 -0.358 0.000 1.023 183 N HN 0.517 nan 8.380 nan 0.000 0.424 184 F N 0.210 120.194 119.950 0.056 0.000 2.146 184 F HA -0.111 4.417 4.527 0.002 0.000 0.298 184 F C 2.387 178.228 175.800 0.070 0.000 1.096 184 F CA 0.581 58.620 58.000 0.065 0.000 1.275 184 F CB -1.096 37.948 39.000 0.073 0.000 1.008 184 F HN 0.068 nan 8.300 nan 0.000 0.480 185 Y N 0.948 121.348 120.300 0.168 0.000 2.081 185 Y HA -0.321 4.230 4.550 0.002 0.000 0.280 185 Y C 2.417 178.361 175.900 0.073 0.000 1.163 185 Y CA 1.736 59.894 58.100 0.095 0.000 1.135 185 Y CB -0.685 37.797 38.460 0.037 0.000 0.970 185 Y HN -0.011 nan 8.280 nan 0.000 0.498 186 A N 0.461 123.381 122.820 0.168 0.000 1.933 186 A HA -0.190 4.131 4.320 0.002 0.000 0.218 186 A C 2.263 179.829 177.584 -0.030 0.000 1.175 186 A CA 1.859 53.936 52.037 0.066 0.000 0.628 186 A CB -0.608 18.428 19.000 0.061 0.000 0.814 186 A HN 0.590 nan 8.150 nan 0.000 0.444 187 R N -0.634 119.840 120.500 -0.042 0.000 2.062 187 R HA -0.014 4.327 4.340 0.002 0.000 0.229 187 R C 1.922 178.113 176.300 -0.183 0.000 1.128 187 R CA 1.321 57.346 56.100 -0.125 0.000 0.960 187 R CB -0.334 29.955 30.300 -0.019 0.000 0.855 187 R HN 0.425 nan 8.270 nan 0.000 0.432 188 I N 0.561 121.114 120.570 -0.029 0.000 2.226 188 I HA -0.278 3.894 4.170 0.002 0.000 0.245 188 I C 2.495 178.538 176.117 -0.122 0.000 1.100 188 I CA 1.516 62.814 61.300 -0.003 0.000 1.374 188 I CB -1.502 36.481 38.000 -0.027 0.000 1.057 188 I HN 0.323 nan 8.210 nan 0.000 0.413 189 H N 0.537 119.398 119.070 -0.349 0.000 2.319 189 H HA -0.291 4.267 4.556 0.002 0.000 0.297 189 H C 2.430 177.653 175.328 -0.174 0.000 1.097 189 H CA 2.621 58.471 56.048 -0.330 0.000 1.285 189 H CB -0.210 29.268 29.762 -0.473 0.000 1.368 189 H HN 0.414 nan 8.280 nan 0.000 0.495 190 H N 0.033 118.998 119.070 -0.176 0.000 2.321 190 H HA -0.133 4.424 4.556 0.002 0.000 0.300 190 H C 2.355 177.564 175.328 -0.198 0.000 1.087 190 H CA 2.208 58.133 56.048 -0.204 0.000 1.319 190 H CB -0.284 29.341 29.762 -0.229 0.000 1.379 190 H HN 0.397 nan 8.280 nan 0.000 0.501 191 H N -0.657 118.314 119.070 -0.166 0.000 2.319 191 H HA -0.107 4.451 4.556 0.002 0.000 0.299 191 H C 2.663 177.850 175.328 -0.236 0.000 1.092 191 H CA 1.517 57.448 56.048 -0.194 0.000 1.302 191 H CB -0.666 29.054 29.762 -0.069 0.000 1.373 191 H HN 0.277 nan 8.280 nan 0.000 0.497 192 V N 0.586 120.435 119.914 -0.108 0.000 2.392 192 V HA -0.202 3.919 4.120 0.002 0.000 0.249 192 V C 2.702 178.673 176.094 -0.205 0.000 1.059 192 V CA 1.844 64.052 62.300 -0.153 0.000 1.051 192 V CB -1.095 30.622 31.823 -0.176 0.000 0.658 192 V HN 0.562 nan 8.190 nan 0.000 0.455 193 G N -0.325 108.289 108.800 -0.310 0.000 2.418 193 G HA2 -0.193 3.768 3.960 0.002 0.000 0.217 193 G HA3 -0.193 3.768 3.960 0.002 0.000 0.217 193 G C 1.662 176.429 174.900 -0.222 0.000 1.158 193 G CA 1.186 46.117 45.100 -0.282 0.000 0.771 193 G HN 0.385 nan 8.290 nan 0.000 0.545 194 V N 1.303 121.045 119.914 -0.286 0.000 2.287 194 V HA -0.194 3.927 4.120 0.002 0.000 0.248 194 V C 2.802 178.831 176.094 -0.108 0.000 1.053 194 V CA 1.750 63.932 62.300 -0.195 0.000 1.027 194 V CB -0.495 31.200 31.823 -0.214 0.000 0.646 194 V HN 0.393 nan 8.190 nan 0.000 0.447 195 I N -0.461 120.049 120.570 -0.101 0.000 2.163 195 I HA -0.268 3.904 4.170 0.002 0.000 0.243 195 I C 2.760 178.848 176.117 -0.049 0.000 1.085 195 I CA 1.704 62.964 61.300 -0.067 0.000 1.347 195 I CB -0.488 37.473 38.000 -0.066 0.000 1.044 195 I HN 0.185 nan 8.210 nan 0.000 0.408 196 R N 0.463 120.923 120.500 -0.066 0.000 2.152 196 R HA -0.111 4.231 4.340 0.002 0.000 0.232 196 R C 2.197 178.476 176.300 -0.035 0.000 1.117 196 R CA 1.042 57.113 56.100 -0.048 0.000 0.981 196 R CB -0.253 30.009 30.300 -0.064 0.000 0.870 196 R HN 0.404 nan 8.270 nan 0.000 0.451 197 R N 0.375 120.849 120.500 -0.044 0.000 2.299 197 R HA 0.078 4.420 4.340 0.002 0.000 0.197 197 R C 0.223 176.518 176.300 -0.008 0.000 0.971 197 R CA 0.069 56.153 56.100 -0.027 0.000 1.030 197 R CB 0.263 30.541 30.300 -0.035 0.000 0.932 197 R HN -0.045 nan 8.270 nan 0.000 0.477 198 V N 2.578 122.492 119.914 0.000 0.000 2.529 198 V HA -0.030 4.091 4.120 0.002 0.000 0.292 198 V C 0.509 176.623 176.094 0.033 0.000 1.028 198 V CA 0.344 62.662 62.300 0.031 0.000 1.074 198 V CB 0.729 32.585 31.823 0.055 0.000 0.958 198 V HN 0.119 nan 8.190 nan 0.000 0.481 199 K N 3.927 124.343 120.400 0.026 0.000 2.316 199 K HA 0.359 4.680 4.320 0.002 0.000 0.289 199 K C -0.579 175.974 176.600 -0.078 0.000 1.070 199 K CA -0.367 55.912 56.287 -0.014 0.000 0.928 199 K CB 1.190 33.683 32.500 -0.012 0.000 1.039 199 K HN 0.518 nan 8.250 nan 0.000 0.480 200 V N 4.353 124.176 119.914 -0.151 0.000 2.508 200 V HA 0.033 4.154 4.120 0.002 0.000 0.281 200 V C 0.135 175.916 176.094 -0.522 0.000 1.041 200 V CA -0.485 61.535 62.300 -0.466 0.000 1.016 200 V CB 0.451 32.131 31.823 -0.237 0.000 0.984 200 V HN 0.861 nan 8.190 nan 0.000 0.478 201 C N 4.380 123.149 119.300 -0.886 0.000 2.529 201 C HA 0.982 5.443 4.460 0.002 0.000 0.329 201 C C 0.513 175.334 174.990 -0.283 0.000 1.194 201 C CA -0.456 58.331 59.018 -0.385 0.000 1.779 201 C CB 1.101 28.723 27.740 -0.197 0.000 2.322 201 C HN 1.064 nan 8.230 nan 0.000 0.500 202 A N 2.158 124.946 122.820 -0.054 0.000 2.569 202 A HA 0.990 5.311 4.320 0.002 0.000 0.290 202 A C -1.258 176.422 177.584 0.160 0.000 1.136 202 A CA -0.638 51.412 52.037 0.022 0.000 0.710 202 A CB 1.577 20.543 19.000 -0.057 0.000 1.303 202 A HN 0.913 nan 8.150 nan 0.000 0.413 203 K N -1.420 119.070 120.400 0.150 0.000 2.439 203 K HA 0.857 5.179 4.320 0.002 0.000 0.260 203 K C -1.418 175.298 176.600 0.193 0.000 1.032 203 K CA -0.520 55.904 56.287 0.229 0.000 0.882 203 K CB 1.296 33.892 32.500 0.160 0.000 1.420 203 K HN 0.676 nan 8.250 nan 0.000 0.455 204 F N 1.021 120.918 119.950 -0.089 0.000 3.098 204 F HA 0.348 4.877 4.527 0.004 0.000 0.403 204 F C -1.001 174.675 175.800 -0.206 0.000 1.195 204 F CA -0.375 57.523 58.000 -0.169 0.000 1.220 204 F CB 0.724 39.645 39.000 -0.132 0.000 2.443 204 F HN 0.680 nan 8.300 nan 0.000 0.632 205 N N 1.214 119.690 118.700 -0.373 0.000 2.197 205 N HA 0.418 5.159 4.740 0.002 0.000 0.228 205 N C 0.557 175.667 175.510 -0.666 0.000 1.212 205 N CA 0.669 53.245 53.050 -0.790 0.000 0.883 205 N CB 1.146 39.138 38.487 -0.824 0.000 1.107 205 N HN 0.682 nan 8.380 nan 0.000 0.519 206 G N 0.733 109.305 108.800 -0.381 0.000 2.741 206 G HA2 -0.132 3.829 3.960 0.002 0.000 0.222 206 G HA3 -0.132 3.829 3.960 0.002 0.000 0.222 206 G C 1.038 175.809 174.900 -0.215 0.000 1.364 206 G CA -0.138 44.844 45.100 -0.196 0.000 0.866 206 G HN 0.362 nan 8.290 nan 0.000 0.555 207 A N -1.220 121.515 122.820 -0.143 0.000 1.923 207 A HA -0.004 4.318 4.320 0.002 0.000 0.222 207 A C 2.551 180.066 177.584 -0.115 0.000 1.258 207 A CA 4.801 56.772 52.037 -0.109 0.000 0.670 207 A CB -0.804 18.151 19.000 -0.075 0.000 0.834 207 A HN 2.516 nan 8.150 nan 0.000 0.470 208 V N -6.503 113.329 119.914 -0.136 0.000 3.329 208 V HA 0.643 4.764 4.120 0.002 0.000 0.317 208 V C 1.021 177.018 176.094 -0.163 0.000 1.495 208 V CA 0.584 62.812 62.300 -0.120 0.000 1.105 208 V CB -0.445 31.330 31.823 -0.079 0.000 0.985 208 V HN 1.971 nan 8.190 nan 0.000 0.475 209 G N 1.593 110.242 108.800 -0.252 0.000 2.176 209 G HA2 -0.242 3.719 3.960 0.002 0.000 0.232 209 G HA3 -0.242 3.719 3.960 0.002 0.000 0.232 209 G C 0.353 174.975 174.900 -0.463 0.000 0.986 209 G CA 0.374 45.270 45.100 -0.341 0.000 0.643 209 G HN 0.506 nan 8.290 nan 0.000 0.522 210 N N -0.045 118.434 118.700 -0.367 0.000 2.205 210 N HA 0.308 5.049 4.740 0.002 0.000 0.201 210 N C 0.656 176.082 175.510 -0.140 0.000 1.128 210 N CA -0.020 52.885 53.050 -0.242 0.000 0.867 210 N CB -0.110 38.319 38.487 -0.097 0.000 0.996 210 N HN 0.426 nan 8.380 nan 0.000 0.503 211 F N 0.443 120.237 119.950 -0.261 0.000 3.093 211 F HA -0.303 4.226 4.527 0.003 0.000 0.287 211 F C 1.271 176.995 175.800 -0.127 0.000 0.882 211 F CA -0.113 57.637 58.000 -0.417 0.000 1.063 211 F CB -2.559 36.181 39.000 -0.433 0.000 1.097 211 F HN 0.183 nan 8.300 nan 0.000 0.604 212 N N 0.595 119.324 118.700 0.048 0.000 2.037 212 N HA -0.257 4.484 4.740 0.002 0.000 0.196 212 N C 2.097 177.641 175.510 0.057 0.000 1.034 212 N CA 1.618 54.697 53.050 0.048 0.000 0.861 212 N CB -0.213 38.276 38.487 0.004 0.000 1.039 212 N HN 0.548 nan 8.380 nan 0.000 0.427 213 A N 1.504 124.351 122.820 0.045 0.000 1.902 213 A HA -0.158 4.163 4.320 0.002 0.000 0.217 213 A C 1.777 179.289 177.584 -0.121 0.000 1.181 213 A CA 1.456 53.444 52.037 -0.082 0.000 0.623 213 A CB -0.818 18.048 19.000 -0.223 0.000 0.818 213 A HN 0.338 nan 8.150 nan 0.000 0.443 214 H N -0.286 118.610 119.070 -0.289 0.000 2.353 214 H HA -0.082 4.474 4.556 0.001 0.000 0.300 214 H C 1.981 177.259 175.328 -0.084 0.000 1.090 214 H CA 1.713 57.438 56.048 -0.538 0.000 1.327 214 H CB -0.202 28.708 29.762 -1.421 0.000 1.383 214 H HN 0.560 nan 8.280 nan 0.000 0.508 215 K N 0.596 121.084 120.400 0.147 0.000 2.057 215 K HA -0.115 4.206 4.320 0.002 0.000 0.207 215 K C 1.978 178.709 176.600 0.218 0.000 1.049 215 K CA 1.238 57.679 56.287 0.255 0.000 0.931 215 K CB -0.083 32.532 32.500 0.191 0.000 0.714 215 K HN 0.093 nan 8.250 nan 0.000 0.440 216 V N 1.072 121.070 119.914 0.140 0.000 2.358 216 V HA -0.210 3.911 4.120 0.002 0.000 0.246 216 V C 2.384 178.576 176.094 0.162 0.000 1.047 216 V CA 1.947 64.317 62.300 0.117 0.000 1.035 216 V CB -0.527 31.332 31.823 0.059 0.000 0.658 216 V HN 0.496 nan 8.190 nan 0.000 0.452 217 A N -1.225 121.702 122.820 0.179 0.000 1.930 217 A HA -0.038 4.284 4.320 0.002 0.000 0.217 217 A C 1.716 179.612 177.584 0.520 0.000 1.175 217 A CA 1.672 53.882 52.037 0.288 0.000 0.627 217 A CB -0.115 18.967 19.000 0.137 0.000 0.815 217 A HN 0.516 nan 8.150 nan 0.000 0.443 218 S N -0.800 115.226 115.700 0.543 0.000 2.413 218 S HA 0.265 4.736 4.470 0.002 0.000 0.170 218 S C 0.638 175.450 174.600 0.355 0.000 1.294 218 S CA -0.011 58.457 58.200 0.446 0.000 1.201 218 S CB 0.130 63.592 63.200 0.437 0.000 1.328 218 S HN 0.523 nan 8.310 nan 0.000 0.418 219 K N 1.122 121.663 120.400 0.235 0.000 2.280 219 K HA -0.019 4.302 4.320 0.002 0.000 0.202 219 K C 0.084 176.749 176.600 0.108 0.000 1.047 219 K CA 1.317 57.713 56.287 0.183 0.000 0.942 219 K CB -0.069 32.510 32.500 0.131 0.000 0.739 219 K HN 0.343 nan 8.250 nan 0.000 0.457 220 D N 1.154 121.580 120.400 0.044 0.000 2.363 220 D HA 0.036 4.677 4.640 0.002 0.000 0.214 220 D C -0.342 175.885 176.300 -0.123 0.000 1.093 220 D CA 0.263 54.246 54.000 -0.028 0.000 0.837 220 D CB 0.625 41.402 40.800 -0.039 0.000 0.948 220 D HN 0.123 nan 8.370 nan 0.000 0.507 221 T N 1.187 115.618 114.554 -0.205 0.000 2.817 221 T HA 0.031 4.382 4.350 0.002 0.000 0.293 221 T C 0.127 174.537 174.700 -0.484 0.000 0.964 221 T CA -0.431 61.358 62.100 -0.519 0.000 1.085 221 T CB 1.754 70.001 68.868 -1.034 0.000 0.921 221 T HN -0.122 nan 8.240 nan 0.000 0.502 222 D N 2.299 122.478 120.400 -0.370 0.000 2.455 222 D HA 0.062 4.703 4.640 0.002 0.000 0.234 222 D C 0.275 176.409 176.300 -0.276 0.000 1.224 222 D CA -0.483 53.386 54.000 -0.219 0.000 0.999 222 D CB 0.107 40.838 40.800 -0.116 0.000 1.072 222 D HN 0.612 nan 8.370 nan 0.000 0.514 223 W N 2.483 123.627 121.300 -0.260 0.000 2.374 223 W HA -0.152 4.510 4.660 0.004 0.000 0.288 223 W C 2.344 178.619 176.519 -0.406 0.000 1.218 223 W CA 0.074 57.125 57.345 -0.491 0.000 1.245 223 W CB -0.212 28.561 29.460 -1.146 0.000 1.126 223 W HN 0.248 nan 8.180 nan 0.000 0.545 224 V N 1.131 121.021 119.914 -0.040 0.000 2.287 224 V HA -0.361 3.761 4.120 0.002 0.000 0.248 224 V C 2.092 178.373 176.094 0.312 0.000 1.053 224 V CA 2.108 64.574 62.300 0.278 0.000 1.027 224 V CB -0.801 31.148 31.823 0.210 0.000 0.646 224 V HN 0.259 nan 8.190 nan 0.000 0.447 225 N N -0.361 118.430 118.700 0.152 0.000 2.188 225 N HA -0.117 4.624 4.740 0.002 0.000 0.184 225 N C 1.874 177.471 175.510 0.144 0.000 1.018 225 N CA 1.814 54.945 53.050 0.135 0.000 0.858 225 N CB -0.283 38.242 38.487 0.063 0.000 0.989 225 N HN 0.459 nan 8.380 nan 0.000 0.426 226 T N 2.048 116.673 114.554 0.118 0.000 2.777 226 T HA 0.020 4.372 4.350 0.002 0.000 0.266 226 T C 1.965 176.856 174.700 0.318 0.000 1.040 226 T CA 0.470 62.697 62.100 0.211 0.000 1.141 226 T CB 0.114 69.016 68.868 0.056 0.000 0.868 226 T HN 0.097 nan 8.240 nan 0.000 0.444 227 I N 1.479 122.216 120.570 0.277 0.000 2.286 227 I HA 0.003 4.174 4.170 0.002 0.000 0.245 227 I C 2.895 178.929 176.117 -0.138 0.000 1.104 227 I CA 1.038 62.405 61.300 0.111 0.000 1.397 227 I CB -1.848 36.216 38.000 0.106 0.000 1.072 227 I HN 0.279 nan 8.210 nan 0.000 0.417 228 G N 1.599 110.395 108.800 -0.007 0.000 2.513 228 G HA2 -0.304 3.657 3.960 0.002 0.000 0.219 228 G HA3 -0.304 3.657 3.960 0.002 0.000 0.219 228 G C 1.773 176.723 174.900 0.083 0.000 1.160 228 G CA 1.131 46.309 45.100 0.131 0.000 0.767 228 G HN 0.351 nan 8.290 nan 0.000 0.571 229 L N -0.449 120.850 121.223 0.126 0.000 2.017 229 L HA 0.053 4.395 4.340 0.002 0.000 0.208 229 L C 2.470 179.403 176.870 0.106 0.000 1.073 229 L CA 1.925 56.857 54.840 0.153 0.000 0.745 229 L CB -0.742 41.469 42.059 0.254 0.000 0.894 229 L HN 0.198 nan 8.230 nan 0.000 0.432 230 F N 0.009 119.790 119.950 -0.281 0.000 2.065 230 F HA -0.264 4.264 4.527 0.002 0.000 0.298 230 F C 2.059 177.753 175.800 -0.177 0.000 1.112 230 F CA 2.103 59.713 58.000 -0.649 0.000 1.212 230 F CB -0.660 37.714 39.000 -1.044 0.000 0.975 230 F HN 0.094 nan 8.300 nan 0.000 0.476 231 L N -0.003 121.045 121.223 -0.293 0.000 2.056 231 L HA -0.200 4.141 4.340 0.002 0.000 0.207 231 L C 2.649 179.476 176.870 -0.072 0.000 1.078 231 L CA 1.780 56.482 54.840 -0.230 0.000 0.749 231 L CB -0.794 41.149 42.059 -0.194 0.000 0.901 231 L HN 0.132 nan 8.230 nan 0.000 0.433 232 K N 0.881 121.258 120.400 -0.038 0.000 2.025 232 K HA -0.238 4.084 4.320 0.002 0.000 0.207 232 K C 2.272 178.844 176.600 -0.047 0.000 1.049 232 K CA 1.576 57.856 56.287 -0.010 0.000 0.933 232 K CB 0.019 32.533 32.500 0.023 0.000 0.714 232 K HN 0.093 nan 8.250 nan 0.000 0.438 233 K N -0.437 119.935 120.400 -0.047 0.000 2.057 233 K HA -0.149 4.172 4.320 0.002 0.000 0.206 233 K C 1.833 178.246 176.600 -0.311 0.000 1.050 233 K CA 1.383 57.602 56.287 -0.112 0.000 0.935 233 K CB -0.058 32.443 32.500 0.001 0.000 0.715 233 K HN 0.360 nan 8.250 nan 0.000 0.439 234 H N -1.929 116.907 119.070 -0.390 0.000 2.562 234 H HA 0.045 4.602 4.556 0.002 0.000 0.267 234 H C 0.499 175.202 175.328 -1.040 0.000 0.959 234 H CA 0.856 56.450 56.048 -0.757 0.000 1.204 234 H CB 0.506 29.660 29.762 -1.013 0.000 1.430 234 H HN 0.222 nan 8.280 nan 0.000 0.545 235 F N -0.890 118.955 119.950 -0.174 0.000 2.915 235 F HA 0.143 4.672 4.527 0.003 0.000 0.347 235 F C 0.705 176.445 175.800 -0.101 0.000 1.104 235 F CA -0.472 57.444 58.000 -0.140 0.000 1.126 235 F CB 0.190 39.070 39.000 -0.199 0.000 1.145 235 F HN -0.126 nan 8.300 nan 0.000 0.541 236 N N 1.953 120.672 118.700 0.032 0.000 2.716 236 N HA -0.216 4.525 4.740 0.002 0.000 0.250 236 N C -1.003 174.524 175.510 0.029 0.000 1.033 236 N CA 0.462 53.524 53.050 0.019 0.000 0.727 236 N CB -1.057 37.435 38.487 0.009 0.000 0.950 236 N HN 0.342 nan 8.380 nan 0.000 0.541 237 L N -0.220 121.023 121.223 0.032 0.000 2.331 237 L HA 0.434 4.775 4.340 0.002 0.000 0.275 237 L C 0.886 177.762 176.870 0.010 0.000 1.022 237 L CA -0.871 53.967 54.840 -0.003 0.000 0.812 237 L CB 1.609 43.645 42.059 -0.038 0.000 1.257 237 L HN -0.012 nan 8.230 nan 0.000 0.435 238 T N 0.963 115.517 114.554 -0.000 0.000 2.901 238 T HA 0.082 4.433 4.350 0.002 0.000 0.301 238 T C -0.608 174.160 174.700 0.113 0.000 1.012 238 T CA 0.214 62.340 62.100 0.043 0.000 1.135 238 T CB 0.140 69.009 68.868 0.002 0.000 0.936 238 T HN 0.193 nan 8.240 nan 0.000 0.539 239 Y N 4.013 124.316 120.300 0.005 0.000 2.383 239 Y HA 0.375 4.926 4.550 0.001 0.000 0.344 239 Y C 0.268 176.191 175.900 0.038 0.000 0.986 239 Y CA -2.115 56.003 58.100 0.030 0.000 1.175 239 Y CB 0.185 38.687 38.460 0.071 0.000 1.152 239 Y HN 0.574 nan 8.280 nan 0.000 0.511 240 S N 6.373 122.161 115.700 0.148 0.000 2.415 240 S HA 0.316 4.787 4.470 0.002 0.000 0.313 240 S C 1.161 175.617 174.600 -0.241 0.000 1.067 240 S CA -0.658 57.516 58.200 -0.043 0.000 1.099 240 S CB 0.006 63.229 63.200 0.038 0.000 0.991 240 S HN 0.756 nan 8.310 nan 0.000 0.491 241 I N 1.588 121.840 120.570 -0.530 0.000 2.208 241 I HA -0.130 4.042 4.170 0.002 0.000 0.245 241 I C 0.227 176.053 176.117 -0.485 0.000 1.097 241 I CA 1.045 61.908 61.300 -0.728 0.000 1.363 241 I CB -0.178 37.455 38.000 -0.611 0.000 1.051 241 I HN 0.604 nan 8.210 nan 0.000 0.413 242 Y N 1.178 121.385 120.300 -0.156 0.000 2.365 242 Y HA 0.349 4.899 4.550 0.001 0.000 0.340 242 Y C 0.367 176.213 175.900 -0.090 0.000 1.016 242 Y CA -0.864 57.175 58.100 -0.101 0.000 1.196 242 Y CB 0.876 39.291 38.460 -0.075 0.000 1.167 242 Y HN 0.236 nan 8.280 nan 0.000 0.509 243 C N -0.062 119.213 119.300 -0.043 0.000 3.306 243 C HA 0.766 5.227 4.460 0.002 0.000 0.335 243 C C 0.324 175.259 174.990 -0.091 0.000 1.382 243 C CA -0.455 58.523 59.018 -0.067 0.000 1.254 243 C CB 1.060 28.742 27.740 -0.096 0.000 1.555 243 C HN 0.864 nan 8.230 nan 0.000 0.463 244 T N -1.279 113.221 114.554 -0.090 0.000 3.210 244 T HA 0.257 4.608 4.350 0.002 0.000 0.290 244 T C 1.146 175.776 174.700 -0.115 0.000 1.229 244 T CA 0.843 62.889 62.100 -0.090 0.000 0.920 244 T CB -0.270 68.560 68.868 -0.063 0.000 2.279 244 T HN 1.009 nan 8.240 nan 0.000 0.552 245 Q N 0.354 120.098 119.800 -0.094 0.000 2.170 245 Q HA -0.034 4.307 4.340 0.002 0.000 0.203 245 Q C 0.760 176.701 176.000 -0.098 0.000 0.976 245 Q CA 0.985 56.730 55.803 -0.096 0.000 0.858 245 Q CB -0.640 28.061 28.738 -0.062 0.000 0.907 245 Q HN 0.740 nan 8.270 nan 0.000 0.433 246 I N -1.518 118.993 120.570 -0.098 0.000 2.577 246 I HA 0.305 4.476 4.170 0.002 0.000 0.305 246 I C -0.147 175.864 176.117 -0.176 0.000 0.986 246 I CA -1.214 60.009 61.300 -0.128 0.000 1.189 246 I CB 1.227 39.140 38.000 -0.145 0.000 1.355 246 I HN -0.102 nan 8.210 nan 0.000 0.476 247 Q N 3.258 122.947 119.800 -0.184 0.000 2.364 247 Q HA -0.023 4.318 4.340 0.002 0.000 0.267 247 Q C 0.331 176.090 176.000 -0.401 0.000 0.999 247 Q CA 0.407 56.111 55.803 -0.166 0.000 0.886 247 Q CB 1.405 30.127 28.738 -0.028 0.000 1.243 247 Q HN 0.958 nan 8.270 nan 0.000 0.415 248 D N 2.044 122.314 120.400 -0.216 0.000 2.309 248 D HA -0.210 4.431 4.640 0.002 0.000 0.212 248 D C -0.039 176.136 176.300 -0.208 0.000 0.968 248 D CA 1.396 55.269 54.000 -0.211 0.000 0.882 248 D CB 0.017 40.785 40.800 -0.054 0.000 0.918 248 D HN 0.723 nan 8.370 nan 0.000 0.503 249 H N -1.551 117.522 119.070 0.005 0.000 3.641 249 H HA -0.151 4.406 4.556 0.002 0.000 0.193 249 H C 0.358 175.591 175.328 -0.159 0.000 1.013 249 H CA 1.099 57.072 56.048 -0.124 0.000 1.212 249 H CB -1.999 27.662 29.762 -0.168 0.000 1.089 249 H HN 0.302 nan 8.280 nan 0.000 0.339 250 D N 0.731 121.162 120.400 0.051 0.000 2.182 250 D HA -0.131 4.510 4.640 0.002 0.000 0.201 250 D C 2.119 178.428 176.300 0.015 0.000 0.986 250 D CA 1.825 55.846 54.000 0.034 0.000 0.847 250 D CB -0.576 40.257 40.800 0.055 0.000 0.942 250 D HN 0.765 nan 8.370 nan 0.000 0.467 251 Y N 0.190 120.506 120.300 0.028 0.000 2.293 251 Y HA -0.013 4.538 4.550 0.002 0.000 0.291 251 Y C 2.120 178.024 175.900 0.007 0.000 1.137 251 Y CA 0.648 58.758 58.100 0.016 0.000 1.202 251 Y CB -0.765 37.708 38.460 0.022 0.000 0.990 251 Y HN -0.089 nan 8.280 nan 0.000 0.537 252 I N 0.280 120.270 120.570 -0.966 0.000 2.179 252 I HA -0.330 3.841 4.170 0.002 0.000 0.242 252 I C 2.446 178.399 176.117 -0.273 0.000 1.088 252 I CA 1.435 62.339 61.300 -0.661 0.000 1.357 252 I CB -0.785 36.818 38.000 -0.661 0.000 1.051 252 I HN 0.393 nan 8.210 nan 0.000 0.409 253 C N 0.654 119.847 119.300 -0.177 0.000 2.413 253 C HA -0.169 4.292 4.460 0.002 0.000 0.276 253 C C 2.685 177.635 174.990 -0.066 0.000 1.236 253 C CA 0.865 59.844 59.018 -0.065 0.000 1.735 253 C CB -1.149 26.578 27.740 -0.021 0.000 2.031 253 C HN 0.498 nan 8.230 nan 0.000 0.474 254 E N 0.511 120.678 120.200 -0.054 0.000 2.077 254 E HA -0.187 4.164 4.350 0.002 0.000 0.193 254 E C 2.115 178.674 176.600 -0.068 0.000 0.989 254 E CA 1.112 57.490 56.400 -0.036 0.000 0.800 254 E CB -0.244 29.464 29.700 0.013 0.000 0.746 254 E HN 0.639 nan 8.360 nan 0.000 0.452 255 L N 0.304 121.482 121.223 -0.076 0.000 2.017 255 L HA -0.236 4.105 4.340 0.002 0.000 0.208 255 L C 2.706 179.431 176.870 -0.242 0.000 1.073 255 L CA 0.883 55.661 54.840 -0.104 0.000 0.745 255 L CB -0.401 41.626 42.059 -0.054 0.000 0.894 255 L HN 0.305 nan 8.230 nan 0.000 0.432 256 C N -0.219 118.905 119.300 -0.292 0.000 2.432 256 C HA -0.160 4.301 4.460 0.002 0.000 0.277 256 C C 2.453 177.118 174.990 -0.542 0.000 1.249 256 C CA 0.543 59.211 59.018 -0.584 0.000 1.725 256 C CB -0.810 26.818 27.740 -0.187 0.000 2.028 256 C HN 0.554 nan 8.230 nan 0.000 0.477 257 D N 0.620 120.879 120.400 -0.234 0.000 2.104 257 D HA -0.074 4.567 4.640 0.002 0.000 0.194 257 D C 2.303 178.500 176.300 -0.171 0.000 0.994 257 D CA 1.879 55.793 54.000 -0.144 0.000 0.830 257 D CB -0.939 39.822 40.800 -0.065 0.000 0.959 257 D HN 0.555 nan 8.370 nan 0.000 0.452 258 G N 0.871 109.569 108.800 -0.170 0.000 2.459 258 G HA2 -0.230 3.731 3.960 0.002 0.000 0.217 258 G HA3 -0.230 3.731 3.960 0.002 0.000 0.217 258 G C 1.825 176.602 174.900 -0.205 0.000 1.183 258 G CA 0.534 45.543 45.100 -0.152 0.000 0.776 258 G HN 0.258 nan 8.290 nan 0.000 0.552 259 L N 0.748 121.807 121.223 -0.274 0.000 2.042 259 L HA -0.132 4.210 4.340 0.002 0.000 0.210 259 L C 3.412 180.210 176.870 -0.120 0.000 1.076 259 L CA 1.188 55.890 54.840 -0.230 0.000 0.749 259 L CB -0.385 41.425 42.059 -0.415 0.000 0.893 259 L HN 0.321 nan 8.230 nan 0.000 0.432 260 A N -0.201 122.506 122.820 -0.189 0.000 1.969 260 A HA -0.173 4.148 4.320 0.002 0.000 0.218 260 A C 2.378 179.942 177.584 -0.032 0.000 1.169 260 A CA 1.292 53.376 52.037 0.078 0.000 0.635 260 A CB -0.398 18.684 19.000 0.137 0.000 0.810 260 A HN 0.335 nan 8.150 nan 0.000 0.445 261 R N -0.587 119.811 120.500 -0.169 0.000 2.073 261 R HA -0.009 4.332 4.340 0.002 0.000 0.229 261 R C 2.500 178.468 176.300 -0.553 0.000 1.120 261 R CA 1.066 56.974 56.100 -0.320 0.000 0.967 261 R CB -0.432 29.640 30.300 -0.379 0.000 0.862 261 R HN 0.494 nan 8.270 nan 0.000 0.436 262 A N 1.842 124.339 122.820 -0.539 0.000 1.902 262 A HA -0.207 4.114 4.320 0.002 0.000 0.217 262 A C 1.711 179.270 177.584 -0.041 0.000 1.181 262 A CA 1.618 53.491 52.037 -0.273 0.000 0.623 262 A CB -0.486 18.450 19.000 -0.107 0.000 0.818 262 A HN 0.248 nan 8.150 nan 0.000 0.443 263 N N 0.315 119.036 118.700 0.035 0.000 2.104 263 N HA -0.116 4.625 4.740 0.002 0.000 0.190 263 N C 1.812 177.339 175.510 0.028 0.000 1.024 263 N CA 1.532 54.642 53.050 0.100 0.000 0.853 263 N CB -0.918 37.664 38.487 0.158 0.000 1.008 263 N HN 0.477 nan 8.380 nan 0.000 0.424 264 G N -0.066 108.739 108.800 0.008 0.000 2.440 264 G HA2 -0.238 3.723 3.960 0.002 0.000 0.218 264 G HA3 -0.238 3.723 3.960 0.002 0.000 0.218 264 G C 1.581 176.520 174.900 0.066 0.000 1.154 264 G CA 1.499 46.611 45.100 0.020 0.000 0.767 264 G HN 0.285 nan 8.290 nan 0.000 0.552 265 T N 1.262 115.878 114.554 0.103 0.000 2.788 265 T HA -0.029 4.323 4.350 0.002 0.000 0.268 265 T C 2.387 177.177 174.700 0.150 0.000 1.044 265 T CA 0.882 63.112 62.100 0.218 0.000 1.139 265 T CB -0.163 68.901 68.868 0.325 0.000 0.867 265 T HN 0.153 nan 8.240 nan 0.000 0.454 266 L N -0.013 121.252 121.223 0.069 0.000 2.156 266 L HA 0.082 4.424 4.340 0.002 0.000 0.208 266 L C 2.314 179.171 176.870 -0.022 0.000 1.095 266 L CA 0.769 55.614 54.840 0.008 0.000 0.770 266 L CB -0.455 41.633 42.059 0.049 0.000 0.914 266 L HN 0.262 nan 8.230 nan 0.000 0.439 267 I N -0.129 120.426 120.570 -0.025 0.000 2.226 267 I HA -0.296 3.876 4.170 0.002 0.000 0.245 267 I C 2.243 178.346 176.117 -0.023 0.000 1.100 267 I CA 1.248 62.508 61.300 -0.068 0.000 1.374 267 I CB -0.273 37.636 38.000 -0.150 0.000 1.057 267 I HN 0.264 nan 8.210 nan 0.000 0.413 268 D N 1.012 121.437 120.400 0.042 0.000 2.104 268 D HA -0.224 4.417 4.640 0.002 0.000 0.194 268 D C 2.049 178.364 176.300 0.025 0.000 0.994 268 D CA 1.371 55.449 54.000 0.129 0.000 0.830 268 D CB -0.099 40.897 40.800 0.326 0.000 0.959 268 D HN 0.179 nan 8.370 nan 0.000 0.452 269 L N 0.176 121.207 121.223 -0.319 0.000 1.994 269 L HA -0.147 4.194 4.340 0.002 0.000 0.208 269 L C 2.469 179.172 176.870 -0.279 0.000 1.071 269 L CA 1.743 56.087 54.840 -0.826 0.000 0.745 269 L CB -0.860 40.570 42.059 -1.048 0.000 0.892 269 L HN 0.173 nan 8.230 nan 0.000 0.431 270 C N -1.284 117.965 119.300 -0.086 0.000 2.401 270 C HA -0.173 4.288 4.460 0.002 0.000 0.276 270 C C 2.725 177.722 174.990 0.012 0.000 1.233 270 C CA 1.084 60.146 59.018 0.073 0.000 1.753 270 C CB -1.046 26.788 27.740 0.156 0.000 2.029 270 C HN 0.540 nan 8.230 nan 0.000 0.478 271 V N 0.815 120.712 119.914 -0.028 0.000 2.453 271 V HA -0.158 3.963 4.120 0.002 0.000 0.247 271 V C 2.061 178.148 176.094 -0.012 0.000 1.048 271 V CA 2.167 64.438 62.300 -0.048 0.000 1.049 271 V CB -0.696 31.073 31.823 -0.091 0.000 0.672 271 V HN 0.440 nan 8.190 nan 0.000 0.457 272 D N 0.120 120.493 120.400 -0.045 0.000 2.117 272 D HA -0.106 4.535 4.640 0.002 0.000 0.198 272 D C 2.113 178.291 176.300 -0.203 0.000 0.982 272 D CA 1.025 54.940 54.000 -0.142 0.000 0.828 272 D CB -0.182 40.651 40.800 0.054 0.000 0.967 272 D HN 0.210 nan 8.370 nan 0.000 0.464 273 I N -0.219 120.308 120.570 -0.071 0.000 2.208 273 I HA -0.227 3.944 4.170 0.002 0.000 0.245 273 I C 2.286 178.332 176.117 -0.120 0.000 1.097 273 I CA 0.768 62.006 61.300 -0.103 0.000 1.363 273 I CB -1.148 36.427 38.000 -0.708 0.000 1.051 273 I HN 0.236 nan 8.210 nan 0.000 0.413 274 W N 1.618 122.749 121.300 -0.282 0.000 2.335 274 W HA -0.230 4.431 4.660 0.002 0.000 0.311 274 W C 2.504 178.951 176.519 -0.121 0.000 1.213 274 W CA 1.521 58.776 57.345 -0.151 0.000 1.274 274 W CB -0.291 29.121 29.460 -0.081 0.000 1.148 274 W HN 0.004 nan 8.180 nan 0.000 0.498 275 L N -0.820 120.552 121.223 0.249 0.000 2.046 275 L HA -0.274 4.067 4.340 0.002 0.000 0.208 275 L C 2.304 179.128 176.870 -0.077 0.000 1.077 275 L CA 1.264 56.150 54.840 0.077 0.000 0.747 275 L CB -1.164 40.861 42.059 -0.056 0.000 0.896 275 L HN 0.040 nan 8.230 nan 0.000 0.432 276 Y N -0.131 120.177 120.300 0.014 0.000 2.181 276 Y HA -0.205 4.346 4.550 0.002 0.000 0.288 276 Y C 2.438 178.263 175.900 -0.124 0.000 1.146 276 Y CA 1.045 59.116 58.100 -0.049 0.000 1.164 276 Y CB -0.616 37.810 38.460 -0.056 0.000 0.982 276 Y HN 0.046 nan 8.280 nan 0.000 0.515 277 I N -1.233 119.326 120.570 -0.017 0.000 2.226 277 I HA -0.334 3.837 4.170 0.002 0.000 0.245 277 I C 2.673 178.680 176.117 -0.184 0.000 1.100 277 I CA 1.680 62.903 61.300 -0.128 0.000 1.374 277 I CB -0.552 37.340 38.000 -0.180 0.000 1.057 277 I HN 0.136 nan 8.210 nan 0.000 0.413 278 S N 0.625 116.166 115.700 -0.265 0.000 2.383 278 S HA -0.258 4.213 4.470 0.002 0.000 0.229 278 S C 1.730 176.256 174.600 -0.124 0.000 1.030 278 S CA 1.755 59.787 58.200 -0.280 0.000 1.002 278 S CB -0.518 62.491 63.200 -0.317 0.000 0.829 278 S HN 0.500 nan 8.310 nan 0.000 0.467 279 N N 0.432 119.096 118.700 -0.059 0.000 2.383 279 N HA 0.027 4.768 4.740 0.002 0.000 0.192 279 N C -0.463 175.034 175.510 -0.021 0.000 1.141 279 N CA 0.383 53.424 53.050 -0.014 0.000 0.851 279 N CB -0.289 38.219 38.487 0.034 0.000 0.976 279 N HN 0.514 nan 8.380 nan 0.000 0.465 280 N N -0.340 118.330 118.700 -0.051 0.000 2.776 280 N HA -0.164 4.577 4.740 0.002 0.000 0.250 280 N C 0.246 175.715 175.510 -0.069 0.000 1.112 280 N CA 0.196 53.210 53.050 -0.060 0.000 0.733 280 N CB -1.058 37.402 38.487 -0.045 0.000 1.097 280 N HN 0.308 nan 8.380 nan 0.000 0.558 281 L N -0.719 120.460 121.223 -0.073 0.000 2.556 281 L HA 0.291 4.633 4.340 0.002 0.000 0.226 281 L C 0.531 177.255 176.870 -0.244 0.000 1.089 281 L CA 0.530 55.296 54.840 -0.125 0.000 0.864 281 L CB 0.185 42.198 42.059 -0.078 0.000 1.067 281 L HN 0.148 nan 8.230 nan 0.000 0.477 282 L N 0.424 121.514 121.223 -0.220 0.000 2.333 282 L HA 0.449 4.790 4.340 0.002 0.000 0.269 282 L C -0.607 176.165 176.870 -0.163 0.000 1.010 282 L CA -0.694 53.979 54.840 -0.278 0.000 0.818 282 L CB 2.120 43.996 42.059 -0.305 0.000 1.306 282 L HN 0.010 nan 8.230 nan 0.000 0.430 283 K N 1.923 122.238 120.400 -0.141 0.000 2.328 283 K HA 0.763 5.084 4.320 0.002 0.000 0.246 283 K C -1.445 175.133 176.600 -0.037 0.000 0.955 283 K CA -0.865 55.375 56.287 -0.079 0.000 0.817 283 K CB 2.301 34.760 32.500 -0.068 0.000 1.208 283 K HN 0.357 nan 8.250 nan 0.000 0.432 284 L N 1.998 123.216 121.223 -0.008 0.000 2.307 284 L HA 0.413 4.754 4.340 0.002 0.000 0.284 284 L C 0.698 177.582 176.870 0.022 0.000 1.023 284 L CA -0.551 54.309 54.840 0.033 0.000 0.810 284 L CB 1.487 43.578 42.059 0.053 0.000 1.231 284 L HN 0.951 nan 8.230 nan 0.000 0.423 294 S N 2.764 118.479 115.700 0.025 0.000 2.515 294 S HA -0.026 4.445 4.470 0.002 0.000 0.231 294 S C 1.460 176.070 174.600 0.017 0.000 0.987 294 S CA 1.480 59.693 58.200 0.021 0.000 0.936 294 S CB -0.534 62.678 63.200 0.021 0.000 0.766 294 S HN 1.083 nan 8.310 nan 0.000 0.528 295 T N -1.664 112.899 114.554 0.015 0.000 3.058 295 T HA 0.422 4.773 4.350 0.002 0.000 0.247 295 T C 0.483 175.185 174.700 0.002 0.000 0.987 295 T CA -0.352 61.753 62.100 0.008 0.000 1.062 295 T CB -0.339 68.533 68.868 0.007 0.000 1.048 295 T HN 0.264 nan 8.240 nan 0.000 0.468 296 M N 3.443 123.046 119.600 0.005 0.000 2.080 296 M HA 0.359 4.841 4.480 0.002 0.000 0.350 296 M C -1.751 174.558 176.300 0.014 0.000 1.173 296 M CA -2.389 52.910 55.300 -0.003 0.000 1.052 296 M CB 1.915 34.515 32.600 -0.000 0.000 1.577 296 M HN 0.005 nan 8.290 nan 0.000 0.455 297 P HA -0.170 nan 4.420 nan 0.000 0.218 297 P C 0.501 177.930 177.300 0.214 0.000 1.148 297 P CA 1.693 64.818 63.100 0.042 0.000 0.822 297 P CB 0.011 31.670 31.700 -0.068 0.000 0.784 298 H N -1.864 117.206 119.070 -0.001 0.000 2.652 298 H HA 0.217 4.774 4.556 0.002 0.000 0.274 298 H C 0.798 176.122 175.328 -0.007 0.000 1.021 298 H CA -0.574 55.472 56.048 -0.003 0.000 1.187 298 H CB 0.606 30.365 29.762 -0.005 0.000 1.505 298 H HN 0.074 nan 8.280 nan 0.000 0.530 299 K N 2.418 122.880 120.400 0.105 0.000 2.349 299 K HA 0.209 4.530 4.320 0.002 0.000 0.288 299 K C -0.960 175.659 176.600 0.033 0.000 1.058 299 K CA -0.204 56.112 56.287 0.048 0.000 0.953 299 K CB 1.070 33.586 32.500 0.027 0.000 0.997 299 K HN -0.019 nan 8.250 nan 0.000 0.477 300 V N 6.034 125.957 119.914 0.014 0.000 2.407 300 V HA 0.366 4.487 4.120 0.002 0.000 0.291 300 V C -1.298 174.796 176.094 0.001 0.000 1.018 300 V CA -0.813 61.494 62.300 0.013 0.000 0.842 300 V CB 1.424 33.253 31.823 0.011 0.000 0.996 300 V HN 0.838 nan 8.190 nan 0.000 0.426 301 N N 7.780 126.489 118.700 0.016 0.000 2.456 301 N HA 0.530 5.271 4.740 0.002 0.000 0.296 301 N C -2.459 173.087 175.510 0.059 0.000 1.102 301 N CA -1.556 51.500 53.050 0.010 0.000 0.924 301 N CB 1.944 40.449 38.487 0.030 0.000 1.186 301 N HN 0.496 nan 8.380 nan 0.000 0.492 302 P HA 0.077 nan 4.420 nan 0.000 0.249 302 P C 1.161 178.633 177.300 0.286 0.000 1.686 302 P CA 0.042 63.281 63.100 0.231 0.000 0.873 302 P CB -0.610 31.195 31.700 0.176 0.000 1.828 303 I N -2.983 117.692 120.570 0.176 0.000 2.454 303 I HA -0.155 4.016 4.170 0.002 0.000 0.254 303 I C 1.262 177.445 176.117 0.111 0.000 1.156 303 I CA 1.241 62.631 61.300 0.151 0.000 1.433 303 I CB -0.650 37.413 38.000 0.106 0.000 1.082 303 I HN -0.160 nan 8.210 nan 0.000 0.432 304 D N 1.641 122.062 120.400 0.036 0.000 2.117 304 D HA -0.153 4.489 4.640 0.002 0.000 0.197 304 D C 2.059 178.279 176.300 -0.135 0.000 0.987 304 D CA 1.600 55.531 54.000 -0.115 0.000 0.829 304 D CB -0.347 40.280 40.800 -0.289 0.000 0.961 304 D HN 0.463 nan 8.370 nan 0.000 0.460 305 F N 1.640 121.650 119.950 0.100 0.000 2.186 305 F HA -0.038 4.490 4.527 0.002 0.000 0.299 305 F C 2.477 178.341 175.800 0.107 0.000 1.090 305 F CA 0.766 58.830 58.000 0.106 0.000 1.307 305 F CB -0.393 38.697 39.000 0.151 0.000 1.019 305 F HN -0.074 nan 8.300 nan 0.000 0.489 306 E N -0.007 120.386 120.200 0.322 0.000 2.072 306 E HA -0.239 4.112 4.350 0.002 0.000 0.191 306 E C 1.815 178.488 176.600 0.122 0.000 0.985 306 E CA 1.316 57.848 56.400 0.219 0.000 0.801 306 E CB -0.387 29.470 29.700 0.261 0.000 0.750 306 E HN 0.398 nan 8.360 nan 0.000 0.452 307 N N 0.782 119.539 118.700 0.096 0.000 2.084 307 N HA -0.191 4.550 4.740 0.002 0.000 0.190 307 N C 1.771 177.280 175.510 -0.003 0.000 1.030 307 N CA 1.647 54.722 53.050 0.042 0.000 0.849 307 N CB -0.099 38.399 38.487 0.018 0.000 1.012 307 N HN 0.147 nan 8.380 nan 0.000 0.423 308 A N 0.656 123.474 122.820 -0.004 0.000 1.873 308 A HA -0.260 4.061 4.320 0.002 0.000 0.218 308 A C 2.127 179.703 177.584 -0.014 0.000 1.193 308 A CA 1.971 54.000 52.037 -0.014 0.000 0.629 308 A CB -1.117 17.894 19.000 0.018 0.000 0.826 308 A HN 0.639 nan 8.150 nan 0.000 0.447 309 E N -0.670 119.540 120.200 0.016 0.000 2.070 309 E HA -0.172 4.179 4.350 0.002 0.000 0.197 309 E C 2.083 178.662 176.600 -0.034 0.000 1.004 309 E CA 1.377 57.755 56.400 -0.036 0.000 0.805 309 E CB -0.518 29.192 29.700 0.016 0.000 0.744 309 E HN 0.512 nan 8.360 nan 0.000 0.451 310 G N 0.289 109.118 108.800 0.049 0.000 2.421 310 G HA2 -0.307 3.654 3.960 0.002 0.000 0.216 310 G HA3 -0.307 3.654 3.960 0.002 0.000 0.216 310 G C 1.307 176.218 174.900 0.018 0.000 1.171 310 G CA 1.093 46.241 45.100 0.081 0.000 0.775 310 G HN 0.306 nan 8.290 nan 0.000 0.543 311 N N -0.023 118.661 118.700 -0.027 0.000 2.309 311 N HA 0.039 4.780 4.740 0.002 0.000 0.182 311 N C 2.155 177.614 175.510 -0.085 0.000 1.018 311 N CA 0.393 53.417 53.050 -0.043 0.000 0.876 311 N CB -0.105 38.346 38.487 -0.059 0.000 0.972 311 N HN 0.273 nan 8.380 nan 0.000 0.434 312 L N 0.020 121.178 121.223 -0.109 0.000 2.056 312 L HA -0.156 4.186 4.340 0.002 0.000 0.207 312 L C 2.050 178.824 176.870 -0.160 0.000 1.078 312 L CA 0.936 55.697 54.840 -0.132 0.000 0.749 312 L CB -0.505 41.469 42.059 -0.143 0.000 0.901 312 L HN 0.364 nan 8.230 nan 0.000 0.433 313 H N 0.111 119.136 119.070 -0.074 0.000 2.352 313 H HA -0.138 4.420 4.556 0.002 0.000 0.299 313 H C 2.380 177.607 175.328 -0.169 0.000 1.097 313 H CA 1.804 57.791 56.048 -0.102 0.000 1.311 313 H CB -0.234 29.471 29.762 -0.095 0.000 1.377 313 H HN 0.335 nan 8.280 nan 0.000 0.504 314 I N 0.646 121.150 120.570 -0.110 0.000 2.142 314 I HA -0.244 3.927 4.170 0.002 0.000 0.240 314 I C 2.914 178.859 176.117 -0.287 0.000 1.078 314 I CA 1.084 62.201 61.300 -0.305 0.000 1.343 314 I CB -0.486 37.148 38.000 -0.611 0.000 1.046 314 I HN 0.133 nan 8.210 nan 0.000 0.405 315 A N 1.215 123.863 122.820 -0.286 0.000 1.903 315 A HA -0.283 4.038 4.320 0.002 0.000 0.219 315 A C 2.067 179.271 177.584 -0.633 0.000 1.191 315 A CA 2.523 54.279 52.037 -0.469 0.000 0.638 315 A CB -0.892 17.867 19.000 -0.401 0.000 0.823 315 A HN 0.455 nan 8.150 nan 0.000 0.451 316 N N 0.125 118.664 118.700 -0.267 0.000 2.244 316 N HA -0.036 4.705 4.740 0.002 0.000 0.183 316 N C 1.803 177.246 175.510 -0.111 0.000 1.016 316 N CA 1.407 54.416 53.050 -0.068 0.000 0.866 316 N CB -0.600 37.915 38.487 0.048 0.000 0.980 316 N HN 0.500 nan 8.380 nan 0.000 0.430 317 A N 0.356 123.064 122.820 -0.186 0.000 1.883 317 A HA -0.125 4.196 4.320 0.002 0.000 0.217 317 A C 2.027 179.378 177.584 -0.388 0.000 1.186 317 A CA 1.131 53.007 52.037 -0.268 0.000 0.624 317 A CB -1.035 17.764 19.000 -0.336 0.000 0.822 317 A HN 0.221 nan 8.150 nan 0.000 0.444 318 F N -1.202 118.435 119.950 -0.521 0.000 2.095 318 F HA -0.164 4.364 4.527 0.002 0.000 0.298 318 F C 2.148 177.411 175.800 -0.896 0.000 1.104 318 F CA 1.505 59.026 58.000 -0.799 0.000 1.232 318 F CB -0.513 37.988 39.000 -0.832 0.000 0.987 318 F HN 0.214 nan 8.300 nan 0.000 0.475 319 F N 0.687 120.458 119.950 -0.298 0.000 2.134 319 F HA -0.176 4.352 4.527 0.001 0.000 0.299 319 F C 2.208 177.925 175.800 -0.137 0.000 1.097 319 F CA 1.119 59.016 58.000 -0.171 0.000 1.264 319 F CB -1.312 37.665 39.000 -0.039 0.000 1.001 319 F HN -0.082 nan 8.300 nan 0.000 0.479 320 K N -0.131 120.290 120.400 0.034 0.000 2.097 320 K HA -0.167 4.154 4.320 0.002 0.000 0.206 320 K C 2.032 178.604 176.600 -0.046 0.000 1.049 320 K CA 1.149 57.432 56.287 -0.006 0.000 0.933 320 K CB -0.628 31.852 32.500 -0.034 0.000 0.717 320 K HN 0.157 nan 8.250 nan 0.000 0.442 321 L N 0.780 121.911 121.223 -0.153 0.000 1.989 321 L HA -0.197 4.144 4.340 0.002 0.000 0.211 321 L C 1.921 178.812 176.870 0.035 0.000 1.071 321 L CA 1.814 56.571 54.840 -0.139 0.000 0.749 321 L CB -0.551 41.331 42.059 -0.296 0.000 0.890 321 L HN -0.010 nan 8.230 nan 0.000 0.431 322 F N 0.099 120.071 119.950 0.037 0.000 2.065 322 F HA -0.193 4.335 4.527 0.001 0.000 0.298 322 F C 2.790 178.580 175.800 -0.017 0.000 1.112 322 F CA 1.472 59.475 58.000 0.005 0.000 1.212 322 F CB -1.719 37.301 39.000 0.034 0.000 0.975 322 F HN 0.095 nan 8.300 nan 0.000 0.476 323 S N -0.431 115.384 115.700 0.192 0.000 2.442 323 S HA -0.144 4.327 4.470 0.002 0.000 0.236 323 S C 2.214 176.848 174.600 0.057 0.000 1.007 323 S CA 1.245 59.501 58.200 0.092 0.000 0.965 323 S CB -0.490 62.746 63.200 0.061 0.000 0.773 323 S HN 0.531 nan 8.310 nan 0.000 0.504 324 S N 0.744 116.474 115.700 0.050 0.000 2.441 324 S HA 0.170 4.641 4.470 0.002 0.000 0.224 324 S C 1.628 176.246 174.600 0.030 0.000 1.043 324 S CA 0.096 58.312 58.200 0.027 0.000 0.948 324 S CB 0.004 63.208 63.200 0.006 0.000 0.810 324 S HN 0.208 nan 8.310 nan 0.000 0.504 325 K N 1.503 121.930 120.400 0.045 0.000 2.244 325 K HA 0.386 4.707 4.320 0.002 0.000 0.200 325 K C 2.087 178.712 176.600 0.040 0.000 1.052 325 K CA 0.291 56.601 56.287 0.039 0.000 0.980 325 K CB -0.829 31.695 32.500 0.039 0.000 0.838 325 K HN 0.344 nan 8.250 nan 0.000 0.481 326 L N 1.373 122.621 121.223 0.041 0.000 2.079 326 L HA -0.148 4.193 4.340 0.002 0.000 0.210 326 L C -0.674 176.257 176.870 0.101 0.000 1.081 326 L CA 1.415 56.265 54.840 0.016 0.000 0.752 326 L CB -1.546 40.460 42.059 -0.088 0.000 0.896 326 L HN 0.069 nan 8.230 nan 0.000 0.433 327 P HA -0.059 nan 4.420 nan 0.000 0.230 327 P C 0.256 177.582 177.300 0.043 0.000 1.158 327 P CA 0.973 64.106 63.100 0.055 0.000 0.769 327 P CB -0.123 31.597 31.700 0.034 0.000 0.807 328 T N -4.123 110.457 114.554 0.043 0.000 2.829 328 T HA 0.678 5.030 4.350 0.002 0.000 0.280 328 T C -0.466 174.254 174.700 0.034 0.000 0.999 328 T CA -0.774 61.343 62.100 0.028 0.000 0.983 328 T CB 1.661 70.541 68.868 0.019 0.000 0.968 328 T HN -0.256 nan 8.240 nan 0.000 0.446 329 S N 1.224 116.937 115.700 0.022 0.000 2.566 329 S HA 0.432 4.903 4.470 0.002 0.000 0.273 329 S C -0.756 173.849 174.600 0.008 0.000 1.157 329 S CA -0.869 57.343 58.200 0.020 0.000 0.938 329 S CB 1.142 64.355 63.200 0.022 0.000 1.087 329 S HN 0.752 nan 8.310 nan 0.000 0.474 330 R N 3.817 124.321 120.500 0.006 0.000 2.351 330 R HA 0.429 4.771 4.340 0.002 0.000 0.318 330 R C 0.673 176.972 176.300 -0.001 0.000 1.055 330 R CA 0.100 56.201 56.100 0.002 0.000 0.968 330 R CB -0.157 30.144 30.300 0.003 0.000 0.974 330 R HN 0.747 nan 8.270 nan 0.000 0.439 331 L N 1.490 122.711 121.223 -0.003 0.000 6.079 331 L HA -0.465 3.876 4.340 0.002 0.000 0.053 331 L C 1.172 178.035 176.870 -0.012 0.000 2.483 331 L CA 1.115 55.951 54.840 -0.006 0.000 1.581 331 L CB -1.001 41.055 42.059 -0.005 0.000 2.843 331 L HN 0.524 nan 8.230 nan 0.000 1.020 332 Q N 0.753 120.545 119.800 -0.015 0.000 2.425 332 Q HA 0.144 4.485 4.340 0.002 0.000 0.204 332 Q C -0.383 175.601 176.000 -0.026 0.000 0.933 332 Q CA 0.941 56.729 55.803 -0.025 0.000 0.939 332 Q CB 0.375 29.096 28.738 -0.028 0.000 1.044 332 Q HN 0.480 nan 8.270 nan 0.000 0.513 333 R N -1.942 118.549 120.500 -0.014 0.000 3.892 333 R HA 0.179 4.520 4.340 0.002 0.000 0.268 333 R C -2.155 174.146 176.300 0.002 0.000 0.957 333 R CA -0.590 55.506 56.100 -0.007 0.000 0.927 333 R CB -0.685 29.610 30.300 -0.009 0.000 1.324 333 R HN 0.009 nan 8.270 nan 0.000 0.561 334 D N 0.739 121.145 120.400 0.009 0.000 2.340 334 D HA 0.425 5.066 4.640 0.002 0.000 0.243 334 D C 0.017 176.326 176.300 0.014 0.000 0.988 334 D CA -1.077 52.929 54.000 0.010 0.000 0.959 334 D CB 1.292 42.097 40.800 0.008 0.000 1.226 334 D HN 0.425 nan 8.370 nan 0.000 0.509 335 L N 1.282 122.511 121.223 0.009 0.000 2.591 335 L HA 0.112 4.453 4.340 0.002 0.000 0.228 335 L C 1.732 178.605 176.870 0.006 0.000 1.133 335 L CA 0.800 55.645 54.840 0.008 0.000 0.880 335 L CB -0.774 41.283 42.059 -0.002 0.000 1.033 335 L HN 0.661 nan 8.230 nan 0.000 0.450 336 S N -0.992 114.713 115.700 0.008 0.000 2.442 336 S HA -0.185 4.287 4.470 0.002 0.000 0.236 336 S C 1.711 176.309 174.600 -0.003 0.000 1.007 336 S CA 0.956 59.159 58.200 0.005 0.000 0.965 336 S CB -0.599 62.605 63.200 0.006 0.000 0.773 336 S HN 0.683 nan 8.310 nan 0.000 0.504 337 D N 1.729 122.126 120.400 -0.005 0.000 2.218 337 D HA -0.111 4.531 4.640 0.002 0.000 0.204 337 D C 1.923 178.169 176.300 -0.091 0.000 0.976 337 D CA 1.262 55.230 54.000 -0.054 0.000 0.853 337 D CB -0.836 39.952 40.800 -0.020 0.000 0.939 337 D HN 0.501 nan 8.370 nan 0.000 0.481 338 S N -0.369 115.311 115.700 -0.034 0.000 2.353 338 S HA -0.207 4.264 4.470 0.002 0.000 0.222 338 S C 2.061 176.656 174.600 -0.008 0.000 1.035 338 S CA 2.278 60.468 58.200 -0.016 0.000 1.025 338 S CB -0.838 62.369 63.200 0.013 0.000 0.902 338 S HN 0.417 nan 8.310 nan 0.000 0.440 339 T N 0.680 115.237 114.554 0.006 0.000 2.904 339 T HA 0.002 4.353 4.350 0.002 0.000 0.267 339 T C 1.682 176.405 174.700 0.039 0.000 1.059 339 T CA 1.278 63.397 62.100 0.032 0.000 1.137 339 T CB -0.374 68.515 68.868 0.034 0.000 0.879 339 T HN 0.250 nan 8.240 nan 0.000 0.467 340 V N 1.597 121.518 119.914 0.011 0.000 2.295 340 V HA -0.094 4.027 4.120 0.002 0.000 0.246 340 V C 2.579 178.638 176.094 -0.059 0.000 1.049 340 V CA 1.565 63.892 62.300 0.045 0.000 1.024 340 V CB -0.614 31.233 31.823 0.041 0.000 0.648 340 V HN 0.482 nan 8.190 nan 0.000 0.447 341 L N -0.359 120.712 121.223 -0.254 0.000 2.265 341 L HA -0.156 4.185 4.340 0.002 0.000 0.215 341 L C 2.575 179.326 176.870 -0.198 0.000 1.117 341 L CA 1.320 55.871 54.840 -0.481 0.000 0.782 341 L CB -0.594 40.988 42.059 -0.795 0.000 0.914 341 L HN 0.277 nan 8.230 nan 0.000 0.441 342 R N -0.036 120.479 120.500 0.025 0.000 2.328 342 R HA -0.050 4.292 4.340 0.002 0.000 0.207 342 R C 1.140 177.512 176.300 0.120 0.000 1.056 342 R CA 0.515 56.713 56.100 0.164 0.000 1.016 342 R CB -0.266 30.127 30.300 0.153 0.000 0.872 342 R HN 0.468 nan 8.270 nan 0.000 0.471 343 N N 0.378 119.140 118.700 0.102 0.000 2.236 343 N HA 0.092 4.833 4.740 0.002 0.000 0.196 343 N C 1.363 176.925 175.510 0.086 0.000 1.114 343 N CA 0.182 53.334 53.050 0.171 0.000 0.859 343 N CB 0.469 39.235 38.487 0.465 0.000 0.982 343 N HN 0.203 nan 8.380 nan 0.000 0.493 344 I N 0.838 121.310 120.570 -0.164 0.000 2.208 344 I HA -0.186 3.985 4.170 0.002 0.000 0.245 344 I C 2.472 178.252 176.117 -0.561 0.000 1.097 344 I CA 1.268 62.339 61.300 -0.382 0.000 1.363 344 I CB -0.347 37.281 38.000 -0.620 0.000 1.051 344 I HN 0.125 nan 8.210 nan 0.000 0.413 345 G N -0.187 108.195 108.800 -0.697 0.000 2.421 345 G HA2 -0.232 3.729 3.960 0.002 0.000 0.216 345 G HA3 -0.232 3.729 3.960 0.002 0.000 0.216 345 G C 1.745 176.472 174.900 -0.290 0.000 1.171 345 G CA 0.933 45.730 45.100 -0.505 0.000 0.775 345 G HN 0.359 nan 8.290 nan 0.000 0.543 346 S N 1.087 116.616 115.700 -0.286 0.000 2.365 346 S HA -0.232 4.239 4.470 0.002 0.000 0.225 346 S C 2.791 177.046 174.600 -0.575 0.000 1.039 346 S CA 2.025 59.973 58.200 -0.419 0.000 1.033 346 S CB -0.511 62.441 63.200 -0.414 0.000 0.887 346 S HN 0.704 nan 8.310 nan 0.000 0.447 347 S N 1.993 117.281 115.700 -0.687 0.000 2.370 347 S HA -0.050 4.421 4.470 0.002 0.000 0.226 347 S C 1.810 176.223 174.600 -0.312 0.000 1.033 347 S CA 1.138 58.970 58.200 -0.613 0.000 1.011 347 S CB -0.724 62.266 63.200 -0.352 0.000 0.852 347 S HN 0.475 nan 8.310 nan 0.000 0.457 348 L N 1.051 122.156 121.223 -0.196 0.000 2.179 348 L HA 0.123 4.464 4.340 0.002 0.000 0.208 348 L C 3.182 179.935 176.870 -0.195 0.000 1.096 348 L CA 0.805 55.577 54.840 -0.114 0.000 0.779 348 L CB -0.840 41.172 42.059 -0.078 0.000 0.922 348 L HN 0.470 nan 8.230 nan 0.000 0.443 349 A N -0.137 122.525 122.820 -0.264 0.000 1.877 349 A HA -0.237 4.084 4.320 0.002 0.000 0.216 349 A C 2.029 179.362 177.584 -0.418 0.000 1.186 349 A CA 1.460 53.303 52.037 -0.324 0.000 0.620 349 A CB -0.840 17.936 19.000 -0.373 0.000 0.822 349 A HN 0.320 nan 8.150 nan 0.000 0.443 350 Y N -0.121 120.008 120.300 -0.285 0.000 2.114 350 Y HA -0.326 4.225 4.550 0.002 0.000 0.282 350 Y C 2.939 178.613 175.900 -0.377 0.000 1.165 350 Y CA 1.101 59.021 58.100 -0.300 0.000 1.148 350 Y CB -1.398 36.893 38.460 -0.282 0.000 0.972 350 Y HN 0.388 nan 8.280 nan 0.000 0.504 351 C N -0.681 118.435 119.300 -0.307 0.000 2.393 351 C HA -0.225 4.236 4.460 0.002 0.000 0.276 351 C C 2.793 177.203 174.990 -0.967 0.000 1.215 351 C CA 1.024 59.630 59.018 -0.687 0.000 1.743 351 C CB -1.428 26.012 27.740 -0.499 0.000 2.044 351 C HN 0.550 nan 8.230 nan 0.000 0.464 352 L N 0.558 121.466 121.223 -0.525 0.000 2.056 352 L HA -0.022 4.319 4.340 0.002 0.000 0.207 352 L C 2.175 178.902 176.870 -0.239 0.000 1.078 352 L CA 1.633 56.282 54.840 -0.319 0.000 0.749 352 L CB -0.653 41.312 42.059 -0.156 0.000 0.901 352 L HN 0.332 nan 8.230 nan 0.000 0.433 353 I N -0.555 119.854 120.570 -0.268 0.000 2.127 353 I HA -0.346 3.825 4.170 0.002 0.000 0.241 353 I C 2.601 178.586 176.117 -0.220 0.000 1.075 353 I CA 1.402 62.546 61.300 -0.260 0.000 1.334 353 I CB -0.717 37.042 38.000 -0.401 0.000 1.040 353 I HN 0.330 nan 8.210 nan 0.000 0.405 354 A N 0.301 122.982 122.820 -0.232 0.000 1.883 354 A HA -0.232 4.089 4.320 0.002 0.000 0.217 354 A C 2.207 179.808 177.584 0.028 0.000 1.186 354 A CA 1.686 53.648 52.037 -0.126 0.000 0.624 354 A CB -0.974 17.949 19.000 -0.129 0.000 0.822 354 A HN 0.406 nan 8.150 nan 0.000 0.444 355 Y N 0.201 120.470 120.300 -0.052 0.000 2.200 355 Y HA -0.114 4.438 4.550 0.002 0.000 0.290 355 Y C 2.302 178.173 175.900 -0.048 0.000 1.137 355 Y CA 1.081 59.159 58.100 -0.036 0.000 1.163 355 Y CB -0.846 37.603 38.460 -0.018 0.000 0.988 355 Y HN 0.322 nan 8.280 nan 0.000 0.518 356 K N -0.243 120.215 120.400 0.095 0.000 2.097 356 K HA -0.118 4.204 4.320 0.002 0.000 0.206 356 K C 2.280 178.865 176.600 -0.026 0.000 1.049 356 K CA 1.508 57.810 56.287 0.025 0.000 0.933 356 K CB -0.229 32.270 32.500 -0.001 0.000 0.717 356 K HN 0.115 nan 8.250 nan 0.000 0.442 357 S N 0.736 116.401 115.700 -0.059 0.000 2.368 357 S HA -0.119 4.352 4.470 0.002 0.000 0.225 357 S C 2.117 176.599 174.600 -0.197 0.000 1.030 357 S CA 1.180 59.312 58.200 -0.114 0.000 0.999 357 S CB -0.240 62.892 63.200 -0.114 0.000 0.844 357 S HN 0.040 nan 8.310 nan 0.000 0.459 358 V N 2.225 122.066 119.914 -0.122 0.000 2.252 358 V HA -0.214 3.907 4.120 0.002 0.000 0.249 358 V C 2.228 178.242 176.094 -0.133 0.000 1.056 358 V CA 1.716 63.931 62.300 -0.141 0.000 1.022 358 V CB -0.779 31.062 31.823 0.029 0.000 0.641 358 V HN 0.399 nan 8.190 nan 0.000 0.445 359 L N -0.363 120.832 121.223 -0.046 0.000 2.012 359 L HA -0.242 4.100 4.340 0.002 0.000 0.210 359 L C 2.622 179.464 176.870 -0.047 0.000 1.073 359 L CA 2.120 56.951 54.840 -0.016 0.000 0.748 359 L CB -0.592 41.475 42.059 0.014 0.000 0.891 359 L HN 0.315 nan 8.230 nan 0.000 0.431 360 K N -0.072 120.277 120.400 -0.084 0.000 2.032 360 K HA -0.167 4.154 4.320 0.002 0.000 0.209 360 K C 2.040 178.552 176.600 -0.148 0.000 1.048 360 K CA 1.523 57.758 56.287 -0.088 0.000 0.927 360 K CB -0.358 32.093 32.500 -0.081 0.000 0.712 360 K HN 0.348 nan 8.250 nan 0.000 0.441 361 G N 1.314 109.889 108.800 -0.375 0.000 2.421 361 G HA2 -0.230 3.732 3.960 0.002 0.000 0.216 361 G HA3 -0.230 3.732 3.960 0.002 0.000 0.216 361 G C 1.502 176.356 174.900 -0.076 0.000 1.171 361 G CA 0.760 45.491 45.100 -0.615 0.000 0.775 361 G HN 0.228 nan 8.290 nan 0.000 0.543 362 L N 0.632 121.876 121.223 0.036 0.000 2.127 362 L HA -0.080 4.261 4.340 0.002 0.000 0.211 362 L C 2.433 179.422 176.870 0.199 0.000 1.089 362 L CA 0.803 55.815 54.840 0.286 0.000 0.757 362 L CB -0.358 41.841 42.059 0.233 0.000 0.899 362 L HN 0.223 nan 8.230 nan 0.000 0.434 363 N N 0.170 118.933 118.700 0.106 0.000 2.512 363 N HA -0.108 4.634 4.740 0.002 0.000 0.183 363 N C 1.422 176.989 175.510 0.095 0.000 1.073 363 N CA 0.769 53.875 53.050 0.093 0.000 0.911 363 N CB 0.142 38.662 38.487 0.056 0.000 0.964 363 N HN 0.435 nan 8.380 nan 0.000 0.447 364 K N 0.160 120.623 120.400 0.105 0.000 2.400 364 K HA 0.148 4.469 4.320 0.002 0.000 0.194 364 K C 0.335 177.010 176.600 0.125 0.000 1.033 364 K CA 0.149 56.499 56.287 0.104 0.000 1.021 364 K CB 0.658 33.215 32.500 0.096 0.000 0.808 364 K HN 0.007 nan 8.250 nan 0.000 0.505 365 I N 2.266 122.941 120.570 0.174 0.000 2.471 365 I HA 0.054 4.225 4.170 0.002 0.000 0.286 365 I C -0.043 176.130 176.117 0.093 0.000 1.079 365 I CA 0.039 61.423 61.300 0.140 0.000 1.398 365 I CB 0.556 38.686 38.000 0.215 0.000 1.403 365 I HN 0.031 nan 8.210 nan 0.000 0.530 366 D N 5.508 125.901 120.400 -0.011 0.000 2.490 366 D HA 0.471 5.112 4.640 0.002 0.000 0.232 366 D C -0.315 175.821 176.300 -0.274 0.000 1.053 366 D CA -0.560 53.407 54.000 -0.055 0.000 0.914 366 D CB 2.055 42.856 40.800 0.001 0.000 1.431 366 D HN 0.372 nan 8.370 nan 0.000 0.483 367 I N -0.789 119.526 120.570 -0.425 0.000 2.696 367 I HA 0.332 4.504 4.170 0.002 0.000 0.284 367 I C 0.109 176.071 176.117 -0.259 0.000 1.129 367 I CA -0.279 60.719 61.300 -0.504 0.000 1.410 367 I CB 0.731 38.365 38.000 -0.610 0.000 1.399 367 I HN 0.068 nan 8.210 nan 0.000 0.579 368 D N 5.008 125.264 120.400 -0.239 0.000 2.485 368 D HA 0.222 4.863 4.640 0.002 0.000 0.229 368 D C 0.889 177.121 176.300 -0.114 0.000 1.101 368 D CA -0.363 53.553 54.000 -0.140 0.000 0.906 368 D CB 0.863 41.593 40.800 -0.117 0.000 1.019 368 D HN 0.617 nan 8.370 nan 0.000 0.516 369 R N 2.016 122.468 120.500 -0.080 0.000 2.081 369 R HA -0.115 4.226 4.340 0.002 0.000 0.235 369 R C 2.140 178.420 176.300 -0.033 0.000 1.131 369 R CA 0.912 56.981 56.100 -0.051 0.000 0.960 369 R CB 0.083 30.374 30.300 -0.015 0.000 0.856 369 R HN 0.329 nan 8.270 nan 0.000 0.436 370 R N 0.811 121.297 120.500 -0.024 0.000 2.091 370 R HA -0.128 4.213 4.340 0.002 0.000 0.238 370 R C 1.670 177.962 176.300 -0.014 0.000 1.136 370 R CA 1.756 57.850 56.100 -0.011 0.000 0.959 370 R CB -0.066 30.229 30.300 -0.007 0.000 0.856 370 R HN 0.181 nan 8.270 nan 0.000 0.437 371 N N 0.420 119.102 118.700 -0.029 0.000 2.216 371 N HA -0.091 4.651 4.740 0.002 0.000 0.183 371 N C 1.828 177.322 175.510 -0.027 0.000 1.017 371 N CA 0.953 53.987 53.050 -0.026 0.000 0.861 371 N CB -0.173 38.292 38.487 -0.037 0.000 0.986 371 N HN 0.204 nan 8.380 nan 0.000 0.428 372 L N 1.373 122.567 121.223 -0.049 0.000 1.989 372 L HA -0.194 4.147 4.340 0.002 0.000 0.211 372 L C 2.154 179.011 176.870 -0.022 0.000 1.071 372 L CA 1.454 56.265 54.840 -0.048 0.000 0.749 372 L CB -0.377 41.632 42.059 -0.083 0.000 0.890 372 L HN 0.189 nan 8.230 nan 0.000 0.431 373 E N -0.312 119.880 120.200 -0.013 0.000 2.051 373 E HA -0.229 4.122 4.350 0.002 0.000 0.192 373 E C 2.143 178.758 176.600 0.025 0.000 0.991 373 E CA 1.284 57.688 56.400 0.006 0.000 0.799 373 E CB -0.074 29.635 29.700 0.015 0.000 0.748 373 E HN 0.492 nan 8.360 nan 0.000 0.449 374 E N 0.703 120.918 120.200 0.025 0.000 2.058 374 E HA -0.249 4.103 4.350 0.002 0.000 0.194 374 E C 2.155 178.783 176.600 0.047 0.000 0.997 374 E CA 1.046 57.469 56.400 0.040 0.000 0.801 374 E CB -0.071 29.646 29.700 0.028 0.000 0.746 374 E HN 0.279 nan 8.360 nan 0.000 0.450 375 E N 0.936 121.154 120.200 0.031 0.000 2.077 375 E HA -0.204 4.147 4.350 0.002 0.000 0.193 375 E C 2.185 178.808 176.600 0.039 0.000 0.989 375 E CA 0.747 57.168 56.400 0.036 0.000 0.800 375 E CB -0.014 29.702 29.700 0.026 0.000 0.746 375 E HN 0.189 nan 8.360 nan 0.000 0.452 376 L N 0.842 122.075 121.223 0.017 0.000 2.083 376 L HA -0.172 4.169 4.340 0.002 0.000 0.209 376 L C 2.390 179.256 176.870 -0.008 0.000 1.083 376 L CA 1.222 56.050 54.840 -0.019 0.000 0.752 376 L CB -0.313 41.718 42.059 -0.047 0.000 0.899 376 L HN 0.191 nan 8.230 nan 0.000 0.433 377 N N -0.262 118.489 118.700 0.084 0.000 2.512 377 N HA -0.151 4.590 4.740 0.002 0.000 0.183 377 N C 1.400 177.130 175.510 0.366 0.000 1.073 377 N CA 0.817 54.023 53.050 0.259 0.000 0.911 377 N CB 0.173 38.800 38.487 0.233 0.000 0.964 377 N HN 0.368 nan 8.380 nan 0.000 0.447 378 Q N -1.119 118.811 119.800 0.218 0.000 2.220 378 Q HA 0.249 4.591 4.340 0.002 0.000 0.205 378 Q C -0.373 175.745 176.000 0.197 0.000 0.865 378 Q CA 0.015 55.936 55.803 0.197 0.000 0.960 378 Q CB 0.516 29.320 28.738 0.110 0.000 1.097 378 Q HN 0.257 nan 8.270 nan 0.000 0.493 379 N N -0.829 117.987 118.700 0.193 0.000 2.571 379 N HA 0.038 4.780 4.740 0.002 0.000 0.298 379 N C -0.388 175.161 175.510 0.066 0.000 1.671 379 N CA -0.064 53.054 53.050 0.113 0.000 0.900 379 N CB 0.310 38.827 38.487 0.051 0.000 1.365 379 N HN 0.271 nan 8.380 nan 0.000 0.493 380 W N 1.717 123.026 121.300 0.014 0.000 2.387 380 W HA -0.171 4.490 4.660 0.002 0.000 0.272 380 W C 2.453 178.967 176.519 -0.009 0.000 1.224 380 W CA 1.143 58.490 57.345 0.003 0.000 1.210 380 W CB -0.359 29.103 29.460 0.003 0.000 1.125 380 W HN 0.231 nan 8.180 nan 0.000 0.572 381 S N -0.699 115.103 115.700 0.170 0.000 2.440 381 S HA -0.237 4.234 4.470 0.002 0.000 0.238 381 S C 1.693 176.315 174.600 0.038 0.000 1.010 381 S CA 1.712 59.964 58.200 0.086 0.000 0.972 381 S CB -1.406 61.836 63.200 0.069 0.000 0.774 381 S HN 0.382 nan 8.310 nan 0.000 0.501 382 T N -0.027 114.540 114.554 0.022 0.000 3.155 382 T HA 0.201 4.552 4.350 0.002 0.000 0.264 382 T C 1.298 175.970 174.700 -0.048 0.000 1.160 382 T CA 0.451 62.561 62.100 0.016 0.000 1.075 382 T CB -0.650 68.240 68.868 0.036 0.000 0.921 382 T HN 0.473 nan 8.240 nan 0.000 0.533 383 L N -0.001 121.153 121.223 -0.114 0.000 2.611 383 L HA 0.424 4.765 4.340 0.002 0.000 0.229 383 L C 2.797 179.560 176.870 -0.178 0.000 1.137 383 L CA 0.161 54.851 54.840 -0.251 0.000 0.901 383 L CB -0.533 41.393 42.059 -0.221 0.000 1.098 383 L HN 0.326 nan 8.230 nan 0.000 0.456 384 A N 0.798 123.561 122.820 -0.096 0.000 1.883 384 A HA -0.265 4.057 4.320 0.002 0.000 0.217 384 A C 2.250 179.797 177.584 -0.061 0.000 1.186 384 A CA 2.059 54.043 52.037 -0.087 0.000 0.624 384 A CB -0.312 18.663 19.000 -0.042 0.000 0.822 384 A HN 0.487 nan 8.150 nan 0.000 0.444 385 E N -0.282 119.903 120.200 -0.025 0.000 2.031 385 E HA -0.147 4.204 4.350 0.002 0.000 0.193 385 E C -0.558 176.028 176.600 -0.023 0.000 0.994 385 E CA 1.461 57.875 56.400 0.022 0.000 0.800 385 E CB -0.567 29.191 29.700 0.097 0.000 0.752 385 E HN 0.477 nan 8.360 nan 0.000 0.447 386 P HA -0.155 nan 4.420 nan 0.000 0.218 386 P C 1.449 178.694 177.300 -0.091 0.000 1.149 386 P CA 1.255 64.254 63.100 -0.169 0.000 0.817 386 P CB -0.116 31.251 31.700 -0.555 0.000 0.785 387 I N -0.087 120.424 120.570 -0.099 0.000 2.179 387 I HA -0.271 3.901 4.170 0.002 0.000 0.242 387 I C 2.837 178.974 176.117 0.034 0.000 1.088 387 I CA 1.655 62.943 61.300 -0.020 0.000 1.357 387 I CB -0.792 37.211 38.000 0.005 0.000 1.051 387 I HN -0.043 nan 8.210 nan 0.000 0.409 388 Q N 0.174 119.995 119.800 0.035 0.000 2.084 388 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 388 Q C 2.350 178.417 176.000 0.111 0.000 0.978 388 Q CA 1.212 57.068 55.803 0.087 0.000 0.844 388 Q CB -0.040 28.759 28.738 0.101 0.000 0.898 388 Q HN 0.397 nan 8.270 nan 0.000 0.426 389 I N 0.242 120.865 120.570 0.089 0.000 2.151 389 I HA -0.251 3.921 4.170 0.002 0.000 0.243 389 I C 2.263 178.449 176.117 0.116 0.000 1.080 389 I CA 1.335 62.693 61.300 0.097 0.000 1.339 389 I CB -1.097 36.954 38.000 0.085 0.000 1.039 389 I HN 0.072 nan 8.210 nan 0.000 0.409 390 V N 0.241 120.220 119.914 0.108 0.000 2.379 390 V HA -0.256 3.866 4.120 0.002 0.000 0.245 390 V C 2.586 178.816 176.094 0.227 0.000 1.044 390 V CA 1.383 63.773 62.300 0.150 0.000 1.036 390 V CB -0.473 31.393 31.823 0.070 0.000 0.664 390 V HN 0.311 nan 8.190 nan 0.000 0.453 391 M N -0.394 119.308 119.600 0.169 0.000 2.073 391 M HA -0.276 4.206 4.480 0.002 0.000 0.258 391 M C 2.310 178.839 176.300 0.383 0.000 1.070 391 M CA 2.094 57.561 55.300 0.278 0.000 1.103 391 M CB -0.614 32.079 32.600 0.154 0.000 1.321 391 M HN 0.196 nan 8.290 nan 0.000 0.405 392 K N -0.334 120.234 120.400 0.279 0.000 2.063 392 K HA -0.190 4.131 4.320 0.002 0.000 0.208 392 K C 2.097 178.806 176.600 0.182 0.000 1.048 392 K CA 1.322 57.749 56.287 0.233 0.000 0.928 392 K CB -0.316 32.283 32.500 0.166 0.000 0.713 392 K HN 0.281 nan 8.250 nan 0.000 0.442 393 R N 0.617 121.210 120.500 0.155 0.000 2.127 393 R HA -0.145 4.196 4.340 0.002 0.000 0.238 393 R C 0.643 176.902 176.300 -0.068 0.000 1.134 393 R CA 1.539 57.657 56.100 0.029 0.000 0.975 393 R CB -0.057 30.242 30.300 -0.002 0.000 0.865 393 R HN 0.324 nan 8.270 nan 0.000 0.447 394 H N 0.238 119.405 119.070 0.162 0.000 2.550 394 H HA 0.262 4.819 4.556 0.002 0.000 0.304 394 H C -0.243 175.233 175.328 0.247 0.000 1.086 394 H CA -0.014 56.157 56.048 0.204 0.000 1.089 394 H CB 0.330 30.231 29.762 0.232 0.000 1.528 394 H HN 0.280 nan 8.280 nan 0.000 0.539 395 N N -1.264 117.581 118.700 0.242 0.000 2.948 395 N HA -0.264 4.477 4.740 0.002 0.000 0.239 395 N C -0.448 175.140 175.510 0.131 0.000 0.954 395 N CA 0.483 53.622 53.050 0.149 0.000 0.941 395 N CB -1.744 36.797 38.487 0.089 0.000 1.101 395 N HN 0.467 nan 8.380 nan 0.000 0.579 396 Y N 1.218 121.581 120.300 0.106 0.000 2.597 396 Y HA 0.222 4.774 4.550 0.002 0.000 0.336 396 Y C 0.645 176.575 175.900 0.050 0.000 1.216 396 Y CA 0.337 58.459 58.100 0.037 0.000 1.463 396 Y CB 0.702 39.237 38.460 0.125 0.000 1.303 396 Y HN -0.099 nan 8.280 nan 0.000 0.576 397 V N 5.650 125.384 119.914 -0.300 0.000 2.513 397 V HA 0.175 4.296 4.120 0.002 0.000 0.299 397 V C -0.782 175.304 176.094 -0.013 0.000 1.035 397 V CA -1.075 61.154 62.300 -0.118 0.000 0.889 397 V CB 1.595 33.317 31.823 -0.168 0.000 0.988 397 V HN 0.930 nan 8.190 nan 0.000 0.440 398 D N 3.082 123.555 120.400 0.122 0.000 2.735 398 D HA -0.218 4.423 4.640 0.002 0.000 0.235 398 D C 1.268 177.775 176.300 0.345 0.000 1.175 398 D CA 0.996 55.113 54.000 0.195 0.000 0.683 398 D CB -0.725 40.154 40.800 0.133 0.000 1.008 398 D HN 0.799 nan 8.370 nan 0.000 0.416 399 A N -0.277 122.790 122.820 0.413 0.000 1.940 399 A HA -0.230 4.091 4.320 0.002 0.000 0.219 399 A C 1.954 179.681 177.584 0.237 0.000 1.176 399 A CA 1.774 54.032 52.037 0.369 0.000 0.631 399 A CB -0.523 18.643 19.000 0.277 0.000 0.814 399 A HN 0.528 nan 8.150 nan 0.000 0.446 400 Y N 0.678 121.047 120.300 0.116 0.000 2.145 400 Y HA -0.145 4.407 4.550 0.002 0.000 0.286 400 Y C 2.725 178.664 175.900 0.065 0.000 1.145 400 Y CA 2.911 61.045 58.100 0.057 0.000 1.148 400 Y CB -0.687 37.802 38.460 0.048 0.000 0.981 400 Y HN 0.432 nan 8.280 nan 0.000 0.507 401 E N 0.467 120.768 120.200 0.169 0.000 2.110 401 E HA -0.242 4.109 4.350 0.002 0.000 0.193 401 E C 1.893 178.525 176.600 0.053 0.000 0.988 401 E CA 1.467 57.914 56.400 0.078 0.000 0.804 401 E CB -0.983 28.814 29.700 0.160 0.000 0.745 401 E HN 0.668 nan 8.360 nan 0.000 0.458 402 E N -0.227 120.069 120.200 0.160 0.000 2.058 402 E HA -0.132 4.219 4.350 0.002 0.000 0.194 402 E C 1.956 178.677 176.600 0.201 0.000 0.997 402 E CA 1.413 57.958 56.400 0.241 0.000 0.801 402 E CB -0.337 29.585 29.700 0.370 0.000 0.746 402 E HN 0.450 nan 8.360 nan 0.000 0.450 403 L N 0.852 122.038 121.223 -0.062 0.000 2.072 403 L HA -0.029 4.312 4.340 0.002 0.000 0.205 403 L C 2.251 178.985 176.870 -0.226 0.000 1.079 403 L CA 1.992 56.585 54.840 -0.412 0.000 0.752 403 L CB -0.645 41.018 42.059 -0.659 0.000 0.906 403 L HN 0.099 nan 8.230 nan 0.000 0.436 404 K N -0.900 119.310 120.400 -0.316 0.000 2.032 404 K HA -0.243 4.078 4.320 0.002 0.000 0.209 404 K C 2.116 178.668 176.600 -0.079 0.000 1.048 404 K CA 1.958 58.081 56.287 -0.273 0.000 0.927 404 K CB -0.171 32.073 32.500 -0.427 0.000 0.712 404 K HN 0.485 nan 8.250 nan 0.000 0.441 405 Q N -0.570 119.230 119.800 0.000 0.000 2.077 405 Q HA -0.221 4.120 4.340 0.002 0.000 0.206 405 Q C 2.032 178.100 176.000 0.112 0.000 0.989 405 Q CA 2.058 57.902 55.803 0.069 0.000 0.853 405 Q CB -0.241 28.570 28.738 0.121 0.000 0.907 405 Q HN 0.350 nan 8.270 nan 0.000 0.418 406 F N 1.001 120.976 119.950 0.041 0.000 2.216 406 F HA -0.160 4.368 4.527 0.002 0.000 0.300 406 F C 2.264 178.077 175.800 0.021 0.000 1.085 406 F CA 1.753 59.804 58.000 0.085 0.000 1.326 406 F CB -0.075 39.080 39.000 0.259 0.000 1.027 406 F HN 0.065 nan 8.300 nan 0.000 0.497 407 T N -2.188 112.363 114.554 -0.005 0.000 3.086 407 T HA 0.097 4.448 4.350 0.002 0.000 0.250 407 T C 1.047 175.683 174.700 -0.106 0.000 1.074 407 T CA -0.474 61.569 62.100 -0.095 0.000 0.988 407 T CB -0.487 68.359 68.868 -0.037 0.000 0.988 407 T HN 0.162 nan 8.240 nan 0.000 0.530 408 R N 1.354 121.801 120.500 -0.087 0.000 2.485 408 R HA 0.263 4.604 4.340 0.002 0.000 0.304 408 R C 1.560 177.813 176.300 -0.078 0.000 0.934 408 R CA 1.446 57.507 56.100 -0.066 0.000 1.102 408 R CB -0.725 29.548 30.300 -0.045 0.000 0.906 408 R HN 0.497 nan 8.270 nan 0.000 0.407 409 G N 3.118 111.883 108.800 -0.057 0.000 2.189 409 G HA2 -0.348 3.613 3.960 0.002 0.000 0.267 409 G HA3 -0.348 3.613 3.960 0.002 0.000 0.267 409 G C -0.351 174.512 174.900 -0.061 0.000 0.975 409 G CA 0.826 45.895 45.100 -0.053 0.000 0.644 409 G HN 0.587 nan 8.290 nan 0.000 0.537 410 K N -0.085 120.269 120.400 -0.077 0.000 2.123 410 K HA 0.634 4.955 4.320 0.002 0.000 0.259 410 K C -0.055 176.517 176.600 -0.047 0.000 0.960 410 K CA -0.954 55.287 56.287 -0.077 0.000 0.872 410 K CB 2.724 35.150 32.500 -0.123 0.000 1.079 410 K HN -0.013 nan 8.250 nan 0.000 0.440 411 V N 4.223 124.116 119.914 -0.034 0.000 2.389 411 V HA 0.123 4.244 4.120 0.002 0.000 0.264 411 V C 0.316 176.406 176.094 -0.006 0.000 1.049 411 V CA -0.453 61.838 62.300 -0.014 0.000 0.932 411 V CB 0.002 31.820 31.823 -0.009 0.000 1.011 411 V HN 0.605 nan 8.190 nan 0.000 0.475 412 I N 6.628 127.203 120.570 0.008 0.000 2.598 412 I HA 0.182 4.354 4.170 0.002 0.000 0.284 412 I C 0.249 176.398 176.117 0.052 0.000 1.140 412 I CA 0.432 61.751 61.300 0.031 0.000 1.420 412 I CB 0.401 38.423 38.000 0.037 0.000 1.387 412 I HN 0.797 nan 8.210 nan 0.000 0.553 413 D N 3.430 123.857 120.400 0.044 0.000 2.798 413 D HA 0.083 4.725 4.640 0.002 0.000 0.308 413 D C 0.318 176.586 176.300 -0.052 0.000 1.187 413 D CA -0.723 53.290 54.000 0.022 0.000 1.033 413 D CB 0.573 41.353 40.800 -0.034 0.000 1.445 413 D HN 0.456 nan 8.370 nan 0.000 0.550 414 Q N -0.265 119.326 119.800 -0.348 0.000 2.061 414 Q HA -0.210 4.131 4.340 0.002 0.000 0.204 414 Q C 2.166 177.890 176.000 -0.460 0.000 0.984 414 Q CA 2.981 58.259 55.803 -0.876 0.000 0.846 414 Q CB -0.334 27.426 28.738 -1.631 0.000 0.902 414 Q HN 0.523 nan 8.270 nan 0.000 0.421 415 K N 0.808 121.033 120.400 -0.292 0.000 2.032 415 K HA -0.144 4.177 4.320 0.002 0.000 0.209 415 K C 1.792 178.372 176.600 -0.033 0.000 1.048 415 K CA 1.721 57.914 56.287 -0.156 0.000 0.927 415 K CB -1.121 31.314 32.500 -0.109 0.000 0.712 415 K HN 0.432 nan 8.250 nan 0.000 0.441 416 I N 0.329 120.910 120.570 0.019 0.000 2.226 416 I HA -0.275 3.896 4.170 0.002 0.000 0.245 416 I C 2.735 179.004 176.117 0.253 0.000 1.100 416 I CA 1.261 62.661 61.300 0.167 0.000 1.374 416 I CB -0.200 37.870 38.000 0.118 0.000 1.057 416 I HN 0.285 nan 8.210 nan 0.000 0.413 417 M N -0.192 119.497 119.600 0.149 0.000 2.132 417 M HA -0.187 4.294 4.480 0.002 0.000 0.263 417 M C 2.253 178.650 176.300 0.161 0.000 1.065 417 M CA 1.744 57.150 55.300 0.177 0.000 1.122 417 M CB -1.121 31.622 32.600 0.238 0.000 1.365 417 M HN 0.313 nan 8.290 nan 0.000 0.411 418 Q N -0.632 119.212 119.800 0.072 0.000 2.230 418 Q HA -0.176 4.166 4.340 0.002 0.000 0.202 418 Q C 1.906 177.915 176.000 0.016 0.000 0.963 418 Q CA 0.983 56.806 55.803 0.033 0.000 0.866 418 Q CB -0.057 28.653 28.738 -0.047 0.000 0.931 418 Q HN 0.390 nan 8.270 nan 0.000 0.452 419 E N 0.732 120.964 120.200 0.054 0.000 2.106 419 E HA -0.170 4.181 4.350 0.002 0.000 0.192 419 E C 1.409 177.955 176.600 -0.090 0.000 0.984 419 E CA 0.835 57.268 56.400 0.056 0.000 0.806 419 E CB -0.245 29.574 29.700 0.198 0.000 0.750 419 E HN 0.308 nan 8.360 nan 0.000 0.458 420 F N 0.588 120.361 119.950 -0.295 0.000 2.095 420 F HA -0.157 4.371 4.527 0.002 0.000 0.298 420 F C 1.904 177.485 175.800 -0.366 0.000 1.104 420 F CA 1.734 59.346 58.000 -0.645 0.000 1.232 420 F CB -0.225 38.462 39.000 -0.522 0.000 0.987 420 F HN 0.040 nan 8.300 nan 0.000 0.475 421 I N 0.210 120.714 120.570 -0.110 0.000 2.127 421 I HA -0.339 3.832 4.170 0.002 0.000 0.241 421 I C 2.412 178.381 176.117 -0.247 0.000 1.075 421 I CA 1.694 62.897 61.300 -0.162 0.000 1.334 421 I CB -0.581 37.395 38.000 -0.040 0.000 1.040 421 I HN 0.073 nan 8.210 nan 0.000 0.405 422 K N -0.032 120.261 120.400 -0.179 0.000 2.097 422 K HA -0.155 4.167 4.320 0.002 0.000 0.206 422 K C 2.069 178.559 176.600 -0.183 0.000 1.049 422 K CA 2.026 58.221 56.287 -0.153 0.000 0.933 422 K CB -0.120 32.324 32.500 -0.093 0.000 0.717 422 K HN 0.522 nan 8.250 nan 0.000 0.442 423 T N -2.262 112.143 114.554 -0.248 0.000 3.023 423 T HA 0.144 4.495 4.350 0.002 0.000 0.249 423 T C 1.471 175.983 174.700 -0.314 0.000 1.050 423 T CA -0.018 61.946 62.100 -0.225 0.000 1.088 423 T CB 0.338 69.119 68.868 -0.146 0.000 0.946 423 T HN -0.105 nan 8.240 nan 0.000 0.480 424 K N 0.066 120.116 120.400 -0.583 0.000 2.360 424 K HA 0.363 4.684 4.320 0.002 0.000 0.196 424 K C 0.817 177.154 176.600 -0.439 0.000 1.049 424 K CA 0.126 56.012 56.287 -0.668 0.000 1.049 424 K CB 0.257 31.898 32.500 -1.432 0.000 0.881 424 K HN 0.360 nan 8.250 nan 0.000 0.542 425 C N 0.940 119.964 119.300 -0.459 0.000 2.994 425 C HA 0.374 4.835 4.460 0.002 0.000 0.284 425 C C 1.937 176.573 174.990 -0.590 0.000 1.404 425 C CA -0.437 58.272 59.018 -0.515 0.000 1.775 425 C CB -0.512 26.943 27.740 -0.476 0.000 2.458 425 C HN 0.383 nan 8.230 nan 0.000 0.593 426 A N 1.108 123.758 122.820 -0.284 0.000 2.121 426 A HA -0.067 4.254 4.320 0.002 0.000 0.218 426 A C 1.611 179.091 177.584 -0.174 0.000 1.154 426 A CA 1.125 53.037 52.037 -0.209 0.000 0.679 426 A CB -0.660 18.278 19.000 -0.104 0.000 0.795 426 A HN 0.699 nan 8.150 nan 0.000 0.458 427 F N -0.268 119.620 119.950 -0.104 0.000 2.408 427 F HA 0.183 4.711 4.527 0.002 0.000 0.300 427 F C 0.526 176.273 175.800 -0.089 0.000 1.090 427 F CA -0.281 57.680 58.000 -0.065 0.000 1.427 427 F CB -0.939 38.050 39.000 -0.018 0.000 1.070 427 F HN -0.007 nan 8.300 nan 0.000 0.549 428 L N 1.658 122.355 121.223 -0.876 0.000 2.473 428 L HA 0.199 4.540 4.340 0.002 0.000 0.268 428 L C -1.833 174.818 176.870 -0.364 0.000 1.215 428 L CA -1.960 52.448 54.840 -0.720 0.000 0.823 428 L CB -0.323 41.240 42.059 -0.827 0.000 1.099 428 L HN -0.134 nan 8.230 nan 0.000 0.483 429 P HA -0.058 nan 4.420 nan 0.000 0.265 429 P C -0.092 177.118 177.300 -0.150 0.000 1.187 429 P CA -0.024 62.990 63.100 -0.144 0.000 0.766 429 P CB 0.547 32.203 31.700 -0.073 0.000 0.820 430 Q N 2.027 121.769 119.800 -0.097 0.000 2.170 430 Q HA -0.194 4.147 4.340 0.002 0.000 0.203 430 Q C 1.083 177.036 176.000 -0.079 0.000 0.976 430 Q CA 1.904 57.652 55.803 -0.092 0.000 0.858 430 Q CB -0.651 28.050 28.738 -0.062 0.000 0.907 430 Q HN 0.366 nan 8.270 nan 0.000 0.433 431 D N -1.094 119.271 120.400 -0.059 0.000 2.144 431 D HA -0.128 4.513 4.640 0.002 0.000 0.199 431 D C 1.725 177.993 176.300 -0.055 0.000 0.984 431 D CA 1.215 55.190 54.000 -0.042 0.000 0.834 431 D CB -0.038 40.750 40.800 -0.020 0.000 0.955 431 D HN 0.166 nan 8.370 nan 0.000 0.465 432 V N 0.263 120.125 119.914 -0.086 0.000 2.379 432 V HA -0.174 3.947 4.120 0.002 0.000 0.245 432 V C 2.611 178.621 176.094 -0.139 0.000 1.044 432 V CA 0.838 63.072 62.300 -0.110 0.000 1.036 432 V CB -0.382 31.334 31.823 -0.179 0.000 0.664 432 V HN 0.057 nan 8.190 nan 0.000 0.453 433 V N 0.431 120.240 119.914 -0.176 0.000 2.282 433 V HA -0.305 3.816 4.120 0.002 0.000 0.249 433 V C 2.308 178.342 176.094 -0.099 0.000 1.057 433 V CA 2.351 64.552 62.300 -0.165 0.000 1.032 433 V CB -0.750 30.965 31.823 -0.179 0.000 0.645 433 V HN 0.552 nan 8.190 nan 0.000 0.447 434 D N -0.506 119.849 120.400 -0.075 0.000 2.144 434 D HA -0.175 4.466 4.640 0.002 0.000 0.199 434 D C 2.357 178.640 176.300 -0.028 0.000 0.984 434 D CA 1.225 55.199 54.000 -0.043 0.000 0.834 434 D CB -0.224 40.556 40.800 -0.033 0.000 0.955 434 D HN 0.544 nan 8.370 nan 0.000 0.465 435 Q N -0.176 119.604 119.800 -0.033 0.000 2.123 435 Q HA 0.012 4.353 4.340 0.002 0.000 0.199 435 Q C 2.433 178.422 176.000 -0.020 0.000 0.966 435 Q CA 0.467 56.259 55.803 -0.018 0.000 0.845 435 Q CB 0.035 28.765 28.738 -0.014 0.000 0.907 435 Q HN 0.289 nan 8.270 nan 0.000 0.439 436 L N 0.207 121.407 121.223 -0.039 0.000 2.083 436 L HA -0.184 4.157 4.340 0.002 0.000 0.209 436 L C 2.049 178.921 176.870 0.003 0.000 1.083 436 L CA 0.925 55.743 54.840 -0.036 0.000 0.752 436 L CB -0.207 41.813 42.059 -0.064 0.000 0.899 436 L HN 0.277 nan 8.230 nan 0.000 0.433 437 L N -0.918 120.307 121.223 0.003 0.000 2.395 437 L HA -0.118 4.223 4.340 0.002 0.000 0.218 437 L C 1.947 178.859 176.870 0.070 0.000 1.130 437 L CA 0.685 55.548 54.840 0.037 0.000 0.826 437 L CB -0.179 41.882 42.059 0.005 0.000 0.941 437 L HN 0.254 nan 8.230 nan 0.000 0.451 438 E N -0.421 119.806 120.200 0.046 0.000 2.478 438 E HA 0.002 4.353 4.350 0.002 0.000 0.194 438 E C 0.196 176.829 176.600 0.055 0.000 1.045 438 E CA -0.279 56.154 56.400 0.056 0.000 0.868 438 E CB 0.454 30.173 29.700 0.031 0.000 0.885 438 E HN 0.096 nan 8.360 nan 0.000 0.505 439 L N 1.586 122.829 121.223 0.033 0.000 2.453 439 L HA 0.108 4.449 4.340 0.002 0.000 0.272 439 L C 0.282 177.095 176.870 -0.094 0.000 1.182 439 L CA 0.689 55.511 54.840 -0.031 0.000 0.858 439 L CB 0.772 42.782 42.059 -0.081 0.000 1.120 439 L HN -0.020 nan 8.230 nan 0.000 0.474 440 T N 1.120 115.539 114.554 -0.225 0.000 2.883 440 T HA 0.536 4.887 4.350 0.002 0.000 0.296 440 T C -2.275 172.121 174.700 -0.508 0.000 1.117 440 T CA -1.621 60.130 62.100 -0.582 0.000 1.006 440 T CB 1.642 70.343 68.868 -0.280 0.000 1.191 440 T HN 0.327 nan 8.240 nan 0.000 0.508 441 P HA 0.014 nan 4.420 nan 0.000 0.218 441 P C 1.548 178.736 177.300 -0.187 0.000 1.148 441 P CA 1.388 64.261 63.100 -0.378 0.000 0.822 441 P CB -0.225 31.207 31.700 -0.447 0.000 0.784 442 A N -0.682 122.027 122.820 -0.185 0.000 2.067 442 A HA -0.109 4.213 4.320 0.002 0.000 0.219 442 A C 1.954 179.479 177.584 -0.098 0.000 1.158 442 A CA 2.037 54.008 52.037 -0.110 0.000 0.661 442 A CB -1.558 17.399 19.000 -0.072 0.000 0.801 442 A HN 0.346 nan 8.150 nan 0.000 0.452 443 T N -5.358 109.146 114.554 -0.085 0.000 3.069 443 T HA 0.146 4.497 4.350 0.002 0.000 0.252 443 T C 0.513 175.207 174.700 -0.010 0.000 1.053 443 T CA -0.000 62.068 62.100 -0.054 0.000 0.964 443 T CB -0.427 68.425 68.868 -0.026 0.000 1.005 443 T HN 0.379 nan 8.240 nan 0.000 0.532 444 Y N 3.362 123.564 120.300 -0.162 0.000 2.767 444 Y HA 0.352 4.903 4.550 0.002 0.000 0.354 444 Y C 0.923 176.742 175.900 -0.134 0.000 1.292 444 Y CA -0.485 57.527 58.100 -0.147 0.000 1.749 444 Y CB 0.044 38.412 38.460 -0.153 0.000 1.841 444 Y HN 0.313 nan 8.280 nan 0.000 0.454 445 T N -0.510 113.872 114.554 -0.287 0.000 3.132 445 T HA 0.406 4.757 4.350 0.002 0.000 0.274 445 T C 1.292 175.798 174.700 -0.324 0.000 1.011 445 T CA 0.133 62.052 62.100 -0.302 0.000 0.899 445 T CB 0.057 68.801 68.868 -0.208 0.000 1.089 445 T HN 0.732 nan 8.240 nan 0.000 0.543 446 G N 2.212 110.759 108.800 -0.421 0.000 2.652 446 G HA2 -0.348 3.613 3.960 0.002 0.000 0.318 446 G HA3 -0.348 3.613 3.960 0.002 0.000 0.318 446 G C 0.054 174.676 174.900 -0.464 0.000 1.295 446 G CA 0.833 45.678 45.100 -0.425 0.000 0.999 446 G HN 0.536 nan 8.290 nan 0.000 0.548 447 Y N 2.271 122.547 120.300 -0.041 0.000 2.683 447 Y HA 0.532 5.083 4.550 0.002 0.000 0.297 447 Y C 2.366 178.306 175.900 0.067 0.000 1.147 447 Y CA 0.676 58.800 58.100 0.040 0.000 1.274 447 Y CB -0.217 38.278 38.460 0.058 0.000 1.143 447 Y HN 0.696 nan 8.280 nan 0.000 0.527 448 A N 0.118 122.976 122.820 0.064 0.000 1.892 448 A HA -0.310 4.011 4.320 0.002 0.000 0.218 448 A C 2.010 179.627 177.584 0.056 0.000 1.188 448 A CA 2.474 54.528 52.037 0.029 0.000 0.631 448 A CB -0.599 18.372 19.000 -0.048 0.000 0.822 448 A HN 0.511 nan 8.150 nan 0.000 0.447 449 D N -2.203 118.243 120.400 0.076 0.000 2.084 449 D HA -0.227 4.414 4.640 0.002 0.000 0.194 449 D C 1.816 178.197 176.300 0.135 0.000 0.990 449 D CA 1.652 55.719 54.000 0.112 0.000 0.826 449 D CB -0.359 40.555 40.800 0.190 0.000 0.971 449 D HN 0.499 nan 8.370 nan 0.000 0.453 450 Y N 0.813 121.178 120.300 0.108 0.000 2.069 450 Y HA -0.229 4.323 4.550 0.002 0.000 0.278 450 Y C 1.996 177.916 175.900 0.033 0.000 1.175 450 Y CA 1.855 60.012 58.100 0.094 0.000 1.134 450 Y CB -0.494 38.072 38.460 0.177 0.000 0.965 450 Y HN 0.073 nan 8.280 nan 0.000 0.498 451 L N -0.361 120.850 121.223 -0.020 0.000 2.093 451 L HA -0.181 4.160 4.340 0.002 0.000 0.208 451 L C 2.816 179.583 176.870 -0.172 0.000 1.085 451 L CA 1.070 55.825 54.840 -0.141 0.000 0.755 451 L CB -0.987 41.085 42.059 0.021 0.000 0.904 451 L HN 0.360 nan 8.230 nan 0.000 0.435 452 A N 0.304 123.062 122.820 -0.104 0.000 1.877 452 A HA -0.211 4.110 4.320 0.002 0.000 0.216 452 A C 2.317 179.806 177.584 -0.158 0.000 1.186 452 A CA 1.665 53.635 52.037 -0.112 0.000 0.620 452 A CB -0.349 18.614 19.000 -0.063 0.000 0.822 452 A HN 0.320 nan 8.150 nan 0.000 0.443 453 K N -0.259 120.048 120.400 -0.154 0.000 2.211 453 K HA -0.037 4.284 4.320 0.002 0.000 0.203 453 K C 0.688 177.147 176.600 -0.235 0.000 1.050 453 K CA 1.124 57.311 56.287 -0.167 0.000 0.945 453 K CB -0.121 32.307 32.500 -0.120 0.000 0.732 453 K HN 0.407 nan 8.250 nan 0.000 0.451 454 N N 0.819 119.320 118.700 -0.331 0.000 2.235 454 N HA -0.024 4.717 4.740 0.002 0.000 0.209 454 N C 1.245 176.587 175.510 -0.280 0.000 1.122 454 N CA 0.100 52.941 53.050 -0.348 0.000 0.845 454 N CB 0.867 39.013 38.487 -0.568 0.000 1.004 454 N HN -0.054 nan 8.380 nan 0.000 0.499 455 V N 1.413 121.164 119.914 -0.272 0.000 2.343 455 V HA -0.227 3.894 4.120 0.002 0.000 0.247 455 V C 2.344 178.291 176.094 -0.246 0.000 1.051 455 V CA 1.920 64.076 62.300 -0.240 0.000 1.036 455 V CB -0.123 31.553 31.823 -0.245 0.000 0.654 455 V HN 0.316 nan 8.190 nan 0.000 0.451 456 E N -0.212 119.779 120.200 -0.347 0.000 2.077 456 E HA -0.265 4.086 4.350 0.002 0.000 0.193 456 E C 2.326 178.838 176.600 -0.145 0.000 0.989 456 E CA 1.502 57.755 56.400 -0.245 0.000 0.800 456 E CB -0.115 29.452 29.700 -0.222 0.000 0.746 456 E HN 0.640 nan 8.360 nan 0.000 0.452 457 R N -0.302 120.111 120.500 -0.145 0.000 2.148 457 R HA -0.016 4.325 4.340 0.002 0.000 0.227 457 R C 2.047 178.292 176.300 -0.091 0.000 1.103 457 R CA 0.811 56.848 56.100 -0.105 0.000 0.983 457 R CB 0.029 30.263 30.300 -0.110 0.000 0.874 457 R HN 0.264 nan 8.270 nan 0.000 0.451 458 L N 0.035 121.194 121.223 -0.107 0.000 2.781 458 L HA 0.108 4.449 4.340 0.002 0.000 0.245 458 L C 1.819 178.657 176.870 -0.054 0.000 1.118 458 L CA 0.058 54.852 54.840 -0.076 0.000 0.918 458 L CB 0.412 42.414 42.059 -0.095 0.000 1.246 458 L HN 0.156 nan 8.230 nan 0.000 0.526 459 S N -0.316 115.349 115.700 -0.058 0.000 2.447 459 S HA 0.096 4.567 4.470 0.002 0.000 0.233 459 S C 1.316 175.912 174.600 -0.006 0.000 1.006 459 S CA 0.513 58.697 58.200 -0.026 0.000 0.957 459 S CB -0.297 62.912 63.200 0.014 0.000 0.773 459 S HN 0.525 nan 8.310 nan 0.000 0.507 460 G N 1.021 109.816 108.800 -0.009 0.000 2.584 460 G HA2 -0.234 3.727 3.960 0.002 0.000 0.229 460 G HA3 -0.234 3.727 3.960 0.002 0.000 0.229 460 G C -0.445 174.551 174.900 0.160 0.000 1.320 460 G CA 0.008 45.138 45.100 0.050 0.000 0.891 460 G HN 0.560 nan 8.290 nan 0.000 0.573 461 E N 0.000 120.302 120.200 0.170 0.000 2.725 461 E HA 0.000 4.351 4.350 0.002 0.000 0.291 461 E CA 0.000 56.526 56.400 0.210 0.000 0.976 461 E CB 0.000 29.775 29.700 0.126 0.000 0.812 461 E HN 0.000 nan 8.360 nan 0.000 0.440