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 2r86_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVRIATYAS HSALQILKGA KDEGFETIAF GSSKVKPLYT KYFPVADYFI DATA SEQUENCE EEKYPEEELL NLNAVVVPTG SFVAHLGIEL VENMKVPYFG NKRVLRWESD DATA SEQUENCE RNLERKWLKK AGIRVPEVYE DPDDIEKPVI VKPHGAKGGK GYFLAKDPED DATA SEQUENCE FWRKAEKFLG IKRKEDLKNI QIQEYVLGVP VYPHYFYSKV REELELMSID DATA SEQUENCE RRYESNVDAI GRIPAKDQLE FDMDITYTVI GNIPIVLRES LLMDVIEAGE DATA SEQUENCE RVVKAAEELM GGLWGPFCLE GVFTPDLEFV VFEISARIVA GTNIFVNGSP DATA SEQUENCE YTWLRYDRPV STGRRIAMEI REAIENDMLE KVLT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.204 55.300 -0.160 0.000 0.988 1 M CB 0.000 32.346 32.600 -0.423 0.000 1.302 2 K N 1.146 121.551 120.400 0.009 0.000 1.967 2 K HA 0.115 4.436 4.320 0.002 0.000 0.212 2 K C 0.536 177.190 176.600 0.090 0.000 1.044 2 K CA 1.396 57.712 56.287 0.048 0.000 0.942 2 K CB -0.847 31.683 32.500 0.050 0.000 0.726 2 K HN 0.664 nan 8.250 nan 0.000 0.440 3 V N 0.941 120.944 119.914 0.150 0.000 2.963 3 V HA 0.207 4.328 4.120 0.002 0.000 0.306 3 V C -0.090 176.153 176.094 0.249 0.000 1.077 3 V CA -0.754 61.652 62.300 0.177 0.000 1.124 3 V CB 0.368 32.299 31.823 0.181 0.000 0.987 3 V HN 0.296 nan 8.190 nan 0.000 0.487 4 R N 3.157 123.755 120.500 0.164 0.000 2.598 4 R HA 0.679 5.020 4.340 0.002 0.000 0.279 4 R C -0.707 175.644 176.300 0.085 0.000 0.984 4 R CA -0.822 55.382 56.100 0.173 0.000 0.999 4 R CB 1.868 32.228 30.300 0.100 0.000 1.114 4 R HN 0.737 nan 8.270 nan 0.000 0.493 5 I N 1.651 122.243 120.570 0.036 0.000 2.336 5 I HA 0.360 4.532 4.170 0.002 0.000 0.292 5 I C -0.154 175.953 176.117 -0.017 0.000 0.991 5 I CA -0.309 60.935 61.300 -0.094 0.000 1.227 5 I CB 1.716 39.539 38.000 -0.295 0.000 1.366 5 I HN 0.617 nan 8.210 nan 0.000 0.466 6 A N 4.494 127.314 122.820 -0.001 0.000 2.374 6 A HA 0.889 5.211 4.320 0.002 0.000 0.317 6 A C -0.500 177.106 177.584 0.037 0.000 1.094 6 A CA -0.502 51.585 52.037 0.082 0.000 0.765 6 A CB 2.081 21.192 19.000 0.185 0.000 1.268 6 A HN 0.572 nan 8.150 nan 0.000 0.438 7 T N -0.393 114.130 114.554 -0.052 0.000 2.840 7 T HA 0.470 4.821 4.350 0.002 0.000 0.317 7 T C -1.659 172.538 174.700 -0.838 0.000 1.401 7 T CA -0.300 61.614 62.100 -0.310 0.000 1.028 7 T CB 0.797 69.519 68.868 -0.243 0.000 1.317 7 T HN 0.719 nan 8.240 nan 0.000 0.495 8 Y N 2.828 122.530 120.300 -0.998 0.000 2.511 8 Y HA 0.485 5.036 4.550 0.002 0.000 0.332 8 Y C 0.630 176.179 175.900 -0.585 0.000 1.177 8 Y CA -0.136 57.366 58.100 -0.996 0.000 1.422 8 Y CB 0.566 38.877 38.460 -0.249 0.000 1.271 8 Y HN 0.693 nan 8.280 nan 0.000 0.550 9 A N 5.273 127.362 122.820 -1.219 0.000 3.048 9 A HA 0.457 4.778 4.320 0.002 0.000 0.264 9 A C 0.078 177.419 177.584 -0.404 0.000 1.796 9 A CA 0.748 52.257 52.037 -0.881 0.000 1.445 9 A CB -0.860 17.681 19.000 -0.766 0.000 1.074 9 A HN 0.588 nan 8.150 nan 0.000 0.621 10 S N -0.708 114.940 115.700 -0.086 0.000 2.643 10 S HA 0.514 4.986 4.470 0.002 0.000 0.266 10 S C 0.227 174.997 174.600 0.284 0.000 1.130 10 S CA 0.380 58.688 58.200 0.180 0.000 0.817 10 S CB 0.566 63.901 63.200 0.225 0.000 1.107 10 S HN 1.100 nan 8.310 nan 0.000 0.471 11 H N 0.730 119.890 119.070 0.151 0.000 4.823 11 H HA -0.209 4.348 4.556 0.002 0.000 0.064 11 H C 0.301 175.671 175.328 0.069 0.000 0.599 11 H CA 2.897 59.017 56.048 0.120 0.000 0.956 11 H CB -1.787 28.064 29.762 0.149 0.000 0.432 11 H HN 1.286 nan 8.280 nan 0.000 0.798 12 S N -0.513 115.268 115.700 0.135 0.000 3.029 12 S HA 0.654 5.125 4.470 0.002 0.000 0.244 12 S C 1.083 175.729 174.600 0.076 0.000 0.814 12 S CA 0.665 58.891 58.200 0.043 0.000 1.148 12 S CB 0.299 63.541 63.200 0.072 0.000 1.253 12 S HN 0.736 nan 8.310 nan 0.000 0.555 13 A N 2.181 125.074 122.820 0.122 0.000 1.930 13 A HA 0.214 4.536 4.320 0.002 0.000 0.217 13 A C 1.953 179.630 177.584 0.155 0.000 1.175 13 A CA 1.196 53.283 52.037 0.084 0.000 0.627 13 A CB -0.723 18.254 19.000 -0.038 0.000 0.815 13 A HN 0.537 nan 8.150 nan 0.000 0.443 14 L N -0.762 120.594 121.223 0.223 0.000 1.971 14 L HA -0.302 4.039 4.340 0.002 0.000 0.215 14 L C 2.953 179.833 176.870 0.017 0.000 1.072 14 L CA 2.159 57.058 54.840 0.099 0.000 0.758 14 L CB -0.652 41.336 42.059 -0.119 0.000 0.889 14 L HN 0.587 nan 8.230 nan 0.000 0.433 15 Q N 0.429 120.214 119.800 -0.024 0.000 2.050 15 Q HA -0.228 4.113 4.340 0.002 0.000 0.202 15 Q C 2.322 178.309 176.000 -0.022 0.000 0.980 15 Q CA 1.829 57.610 55.803 -0.036 0.000 0.840 15 Q CB -0.085 28.627 28.738 -0.045 0.000 0.898 15 Q HN 0.540 nan 8.270 nan 0.000 0.424 16 I N 0.598 121.159 120.570 -0.015 0.000 2.179 16 I HA -0.312 3.860 4.170 0.002 0.000 0.242 16 I C 2.300 178.391 176.117 -0.043 0.000 1.088 16 I CA 0.961 62.235 61.300 -0.042 0.000 1.357 16 I CB -0.219 37.750 38.000 -0.052 0.000 1.051 16 I HN 0.259 nan 8.210 nan 0.000 0.409 17 L N 0.278 121.499 121.223 -0.004 0.000 2.109 17 L HA -0.175 4.166 4.340 0.002 0.000 0.207 17 L C 2.581 179.474 176.870 0.039 0.000 1.086 17 L CA 0.922 55.774 54.840 0.021 0.000 0.760 17 L CB -0.563 41.533 42.059 0.062 0.000 0.910 17 L HN 0.169 nan 8.230 nan 0.000 0.437 18 K N 1.071 121.494 120.400 0.038 0.000 2.032 18 K HA -0.127 4.194 4.320 0.002 0.000 0.209 18 K C 1.961 178.570 176.600 0.016 0.000 1.048 18 K CA 1.754 58.062 56.287 0.035 0.000 0.927 18 K CB -0.917 31.596 32.500 0.022 0.000 0.712 18 K HN 0.198 nan 8.250 nan 0.000 0.441 19 G N -0.088 108.703 108.800 -0.014 0.000 2.440 19 G HA2 -0.256 3.706 3.960 0.002 0.000 0.218 19 G HA3 -0.256 3.706 3.960 0.002 0.000 0.218 19 G C 1.647 176.539 174.900 -0.014 0.000 1.154 19 G CA 1.241 46.318 45.100 -0.038 0.000 0.767 19 G HN 0.473 nan 8.290 nan 0.000 0.552 20 A N 0.738 123.547 122.820 -0.019 0.000 1.883 20 A HA -0.037 4.284 4.320 0.002 0.000 0.217 20 A C 2.312 180.004 177.584 0.179 0.000 1.186 20 A CA 2.014 54.069 52.037 0.030 0.000 0.624 20 A CB -0.397 18.571 19.000 -0.053 0.000 0.822 20 A HN 0.360 nan 8.150 nan 0.000 0.444 21 K N -0.519 119.948 120.400 0.113 0.000 2.032 21 K HA -0.168 4.153 4.320 0.002 0.000 0.209 21 K C 1.467 178.116 176.600 0.082 0.000 1.048 21 K CA 1.533 57.883 56.287 0.105 0.000 0.927 21 K CB -0.335 32.211 32.500 0.076 0.000 0.712 21 K HN 0.390 nan 8.250 nan 0.000 0.441 22 D N 0.809 121.244 120.400 0.059 0.000 2.265 22 D HA -0.124 4.517 4.640 0.002 0.000 0.208 22 D C 1.213 177.536 176.300 0.038 0.000 0.977 22 D CA 1.035 55.055 54.000 0.033 0.000 0.871 22 D CB 0.079 40.882 40.800 0.005 0.000 0.925 22 D HN 0.176 nan 8.370 nan 0.000 0.485 23 E N -0.789 119.467 120.200 0.094 0.000 2.476 23 E HA 0.238 4.589 4.350 0.002 0.000 0.196 23 E C 1.170 177.782 176.600 0.020 0.000 1.029 23 E CA 0.116 56.580 56.400 0.107 0.000 0.896 23 E CB 0.772 30.605 29.700 0.222 0.000 1.012 23 E HN 0.246 nan 8.360 nan 0.000 0.475 24 G N 1.181 109.987 108.800 0.011 0.000 2.141 24 G HA2 -0.261 3.700 3.960 0.002 0.000 0.231 24 G HA3 -0.261 3.700 3.960 0.002 0.000 0.231 24 G C -0.047 174.745 174.900 -0.180 0.000 0.984 24 G CA -0.279 44.757 45.100 -0.106 0.000 0.660 24 G HN 0.172 nan 8.290 nan 0.000 0.525 25 F N 1.226 121.181 119.950 0.009 0.000 2.379 25 F HA 0.552 5.080 4.527 0.002 0.000 0.332 25 F C 1.040 176.866 175.800 0.042 0.000 1.096 25 F CA -0.618 57.395 58.000 0.021 0.000 1.105 25 F CB 0.877 39.883 39.000 0.009 0.000 1.189 25 F HN 0.054 nan 8.300 nan 0.000 0.515 26 E N 0.536 120.891 120.200 0.258 0.000 2.343 26 E HA 0.350 4.701 4.350 0.002 0.000 0.269 26 E C -0.524 176.226 176.600 0.250 0.000 1.047 26 E CA -0.460 56.080 56.400 0.233 0.000 0.874 26 E CB 1.197 31.054 29.700 0.261 0.000 1.033 26 E HN 0.605 nan 8.360 nan 0.000 0.409 27 T N -0.501 114.196 114.554 0.237 0.000 2.863 27 T HA 0.685 5.037 4.350 0.002 0.000 0.285 27 T C -0.269 174.581 174.700 0.250 0.000 1.009 27 T CA -0.805 61.408 62.100 0.188 0.000 0.989 27 T CB 0.701 69.646 68.868 0.129 0.000 1.004 27 T HN 0.272 nan 8.240 nan 0.000 0.455 28 I N 1.761 122.430 120.570 0.165 0.000 2.447 28 I HA 0.634 4.805 4.170 0.002 0.000 0.287 28 I C -0.029 176.107 176.117 0.031 0.000 1.023 28 I CA -1.181 60.212 61.300 0.156 0.000 1.083 28 I CB 1.889 39.964 38.000 0.124 0.000 1.245 28 I HN 0.945 nan 8.210 nan 0.000 0.434 29 A N 6.640 129.402 122.820 -0.096 0.000 2.317 29 A HA 0.886 5.208 4.320 0.002 0.000 0.327 29 A C -0.899 176.273 177.584 -0.686 0.000 1.178 29 A CA -0.366 51.407 52.037 -0.441 0.000 0.817 29 A CB 0.543 19.219 19.000 -0.540 0.000 1.189 29 A HN 0.618 nan 8.150 nan 0.000 0.489 30 F N 0.630 120.178 119.950 -0.670 0.000 2.529 30 F HA 0.909 5.437 4.527 0.002 0.000 0.320 30 F C 0.327 175.778 175.800 -0.583 0.000 1.118 30 F CA -0.191 57.432 58.000 -0.627 0.000 0.915 30 F CB 1.461 40.331 39.000 -0.217 0.000 1.161 30 F HN 1.085 nan 8.300 nan 0.000 0.445 31 G N 0.726 109.308 108.800 -0.365 0.000 2.512 31 G HA2 0.299 4.260 3.960 0.002 0.000 0.181 31 G HA3 0.299 4.260 3.960 0.002 0.000 0.181 31 G C -1.392 173.552 174.900 0.073 0.000 1.173 31 G CA -0.314 44.633 45.100 -0.256 0.000 0.988 31 G HN 0.895 nan 8.290 nan 0.000 0.485 32 S N -0.030 115.716 115.700 0.077 0.000 2.562 32 S HA 0.390 4.861 4.470 0.002 0.000 0.281 32 S C 1.939 176.691 174.600 0.254 0.000 1.333 32 S CA 0.936 59.236 58.200 0.166 0.000 1.052 32 S CB 1.052 64.322 63.200 0.116 0.000 0.884 32 S HN 1.838 nan 8.310 nan 0.000 0.506 33 S N 3.897 119.711 115.700 0.190 0.000 2.453 33 S HA -0.111 4.361 4.470 0.002 0.000 0.231 33 S C 1.532 176.145 174.600 0.023 0.000 1.005 33 S CA 0.981 59.258 58.200 0.129 0.000 0.949 33 S CB -0.429 62.836 63.200 0.108 0.000 0.774 33 S HN 0.906 nan 8.310 nan 0.000 0.510 34 K N 1.453 121.884 120.400 0.051 0.000 2.418 34 K HA 0.132 4.453 4.320 0.002 0.000 0.195 34 K C 1.537 178.150 176.600 0.021 0.000 1.035 34 K CA 1.009 57.313 56.287 0.028 0.000 1.003 34 K CB -0.220 32.306 32.500 0.044 0.000 0.793 34 K HN 0.430 nan 8.250 nan 0.000 0.494 35 V N -2.008 117.937 119.914 0.051 0.000 3.621 35 V HA 0.167 4.288 4.120 0.002 0.000 0.285 35 V C 1.944 178.053 176.094 0.024 0.000 1.346 35 V CA 0.059 62.417 62.300 0.096 0.000 1.104 35 V CB -0.047 31.920 31.823 0.239 0.000 0.913 35 V HN 0.254 nan 8.190 nan 0.000 0.432 36 K N 1.641 121.838 120.400 -0.339 0.000 2.074 36 K HA -0.119 4.202 4.320 0.002 0.000 0.209 36 K C -0.293 176.113 176.600 -0.324 0.000 1.048 36 K CA 2.240 57.996 56.287 -0.884 0.000 0.926 36 K CB -1.117 30.800 32.500 -0.972 0.000 0.713 36 K HN 0.477 nan 8.250 nan 0.000 0.444 37 P HA -0.170 nan 4.420 nan 0.000 0.218 37 P C 1.245 178.597 177.300 0.086 0.000 1.148 37 P CA 0.839 63.917 63.100 -0.036 0.000 0.822 37 P CB 0.012 31.760 31.700 0.081 0.000 0.784 38 L N -1.561 119.705 121.223 0.071 0.000 2.042 38 L HA -0.166 4.175 4.340 0.002 0.000 0.210 38 L C 1.864 178.676 176.870 -0.096 0.000 1.076 38 L CA 1.989 56.813 54.840 -0.028 0.000 0.749 38 L CB -1.234 40.623 42.059 -0.336 0.000 0.893 38 L HN -0.004 nan 8.230 nan 0.000 0.432 39 Y N -1.932 118.459 120.300 0.151 0.000 2.462 39 Y HA 0.097 4.648 4.550 0.002 0.000 0.261 39 Y C 2.072 178.048 175.900 0.126 0.000 1.146 39 Y CA 0.693 58.902 58.100 0.183 0.000 1.283 39 Y CB -0.271 38.350 38.460 0.268 0.000 1.090 39 Y HN 0.329 nan 8.280 nan 0.000 0.526 40 T N -4.127 110.514 114.554 0.143 0.000 2.958 40 T HA 0.192 4.543 4.350 0.002 0.000 0.256 40 T C 1.357 176.027 174.700 -0.049 0.000 0.983 40 T CA -0.004 62.129 62.100 0.054 0.000 0.924 40 T CB 0.392 69.268 68.868 0.013 0.000 1.136 40 T HN 0.149 nan 8.240 nan 0.000 0.506 41 K N -0.478 119.847 120.400 -0.125 0.000 2.431 41 K HA 0.264 4.585 4.320 0.002 0.000 0.213 41 K C 1.438 177.812 176.600 -0.375 0.000 1.258 41 K CA -0.104 56.003 56.287 -0.301 0.000 0.845 41 K CB 0.106 32.313 32.500 -0.488 0.000 1.498 41 K HN 0.227 nan 8.250 nan 0.000 0.451 42 Y N -0.177 119.983 120.300 -0.234 0.000 2.220 42 Y HA 0.022 4.573 4.550 0.002 0.000 0.291 42 Y C 0.348 175.766 175.900 -0.804 0.000 1.129 42 Y CA 0.856 58.655 58.100 -0.501 0.000 1.161 42 Y CB 0.286 38.438 38.460 -0.513 0.000 0.997 42 Y HN -0.067 nan 8.280 nan 0.000 0.522 43 F N 0.297 120.283 119.950 0.060 0.000 2.691 43 F HA 0.368 4.896 4.527 0.002 0.000 0.371 43 F C -2.739 173.080 175.800 0.031 0.000 1.159 43 F CA -2.734 55.279 58.000 0.022 0.000 1.174 43 F CB 0.996 39.989 39.000 -0.012 0.000 1.419 43 F HN -0.272 nan 8.300 nan 0.000 0.514 44 P HA 0.041 nan 4.420 nan 0.000 0.263 44 P C 0.738 178.115 177.300 0.127 0.000 1.601 44 P CA 0.326 63.483 63.100 0.096 0.000 1.161 44 P CB 0.500 32.216 31.700 0.027 0.000 1.730 45 V N -0.022 119.999 119.914 0.179 0.000 3.548 45 V HA 0.551 4.672 4.120 0.002 0.000 0.279 45 V C 0.670 176.859 176.094 0.159 0.000 1.446 45 V CA 0.103 62.501 62.300 0.163 0.000 1.023 45 V CB -0.134 31.796 31.823 0.179 0.000 0.820 45 V HN 0.254 nan 8.190 nan 0.000 0.438 46 A N 0.841 123.776 122.820 0.193 0.000 2.258 46 A HA 0.580 4.901 4.320 0.002 0.000 0.316 46 A C 0.583 178.234 177.584 0.111 0.000 1.279 46 A CA -0.190 51.955 52.037 0.180 0.000 0.876 46 A CB 0.511 19.671 19.000 0.266 0.000 1.170 46 A HN 0.264 nan 8.150 nan 0.000 0.520 47 D N 0.798 121.230 120.400 0.053 0.000 2.149 47 D HA -0.026 4.615 4.640 0.002 0.000 0.201 47 D C -0.476 175.608 176.300 -0.360 0.000 0.972 47 D CA 1.961 55.861 54.000 -0.168 0.000 0.835 47 D CB 0.046 40.714 40.800 -0.219 0.000 0.966 47 D HN 0.656 nan 8.370 nan 0.000 0.476 48 Y N -1.026 119.338 120.300 0.106 0.000 2.425 48 Y HA 0.403 4.955 4.550 0.002 0.000 0.344 48 Y C -0.790 175.201 175.900 0.151 0.000 0.969 48 Y CA -1.112 57.055 58.100 0.112 0.000 1.052 48 Y CB 1.574 40.075 38.460 0.069 0.000 1.215 48 Y HN -0.292 nan 8.280 nan 0.000 0.451 49 F N 4.625 124.682 119.950 0.179 0.000 2.445 49 F HA 0.630 5.158 4.527 0.002 0.000 0.348 49 F C -0.973 174.903 175.800 0.127 0.000 1.125 49 F CA -0.918 57.157 58.000 0.125 0.000 0.983 49 F CB 0.580 39.631 39.000 0.086 0.000 1.198 49 F HN 0.349 nan 8.300 nan 0.000 0.436 50 I N 5.548 126.076 120.570 -0.070 0.000 2.321 50 I HA 0.204 4.375 4.170 0.002 0.000 0.291 50 I C 0.012 176.162 176.117 0.055 0.000 0.998 50 I CA -0.392 60.935 61.300 0.046 0.000 1.227 50 I CB 1.415 39.419 38.000 0.007 0.000 1.368 50 I HN 0.549 nan 8.210 nan 0.000 0.466 51 E N 6.401 126.732 120.200 0.219 0.000 2.515 51 E HA 0.188 4.539 4.350 0.002 0.000 0.315 51 E C -0.654 176.049 176.600 0.172 0.000 1.523 51 E CA 0.065 56.623 56.400 0.264 0.000 1.704 51 E CB 0.102 29.959 29.700 0.263 0.000 1.395 51 E HN 0.553 nan 8.360 nan 0.000 0.490 52 E N 0.016 120.308 120.200 0.154 0.000 2.390 52 E HA 0.157 4.509 4.350 0.002 0.000 0.277 52 E C 0.112 176.875 176.600 0.273 0.000 0.939 52 E CA -0.588 55.908 56.400 0.161 0.000 0.769 52 E CB 1.711 31.463 29.700 0.086 0.000 1.251 52 E HN -0.066 nan 8.360 nan 0.000 0.450 53 K N 0.734 121.316 120.400 0.302 0.000 2.025 53 K HA -0.094 4.227 4.320 0.002 0.000 0.207 53 K C -0.014 176.956 176.600 0.616 0.000 1.049 53 K CA 1.400 57.964 56.287 0.462 0.000 0.933 53 K CB 0.183 32.873 32.500 0.316 0.000 0.714 53 K HN 0.430 nan 8.250 nan 0.000 0.438 54 Y N 0.889 121.306 120.300 0.195 0.000 2.484 54 Y HA 0.287 4.839 4.550 0.002 0.000 0.348 54 Y C -2.753 173.087 175.900 -0.100 0.000 1.103 54 Y CA -3.083 55.035 58.100 0.029 0.000 1.317 54 Y CB 1.251 39.753 38.460 0.070 0.000 1.096 54 Y HN -0.026 nan 8.280 nan 0.000 0.568 55 P HA 0.163 nan 4.420 nan 0.000 0.231 55 P C 0.626 177.558 177.300 -0.613 0.000 1.811 55 P CA 0.242 63.089 63.100 -0.421 0.000 1.051 55 P CB 0.791 32.335 31.700 -0.260 0.000 1.951 56 E N 1.386 121.055 120.200 -0.885 0.000 2.097 56 E HA -0.272 4.079 4.350 0.002 0.000 0.196 56 E C 1.411 177.797 176.600 -0.356 0.000 1.000 56 E CA 1.360 57.288 56.400 -0.786 0.000 0.804 56 E CB 0.213 29.500 29.700 -0.688 0.000 0.740 56 E HN 0.184 nan 8.360 nan 0.000 0.454 57 E N 0.564 120.605 120.200 -0.266 0.000 2.072 57 E HA -0.149 4.203 4.350 0.002 0.000 0.190 57 E C 1.773 178.287 176.600 -0.144 0.000 0.982 57 E CA 1.316 57.621 56.400 -0.159 0.000 0.803 57 E CB 0.040 29.670 29.700 -0.117 0.000 0.755 57 E HN 0.320 nan 8.360 nan 0.000 0.453 58 E N -0.142 119.959 120.200 -0.165 0.000 2.110 58 E HA -0.166 4.185 4.350 0.002 0.000 0.193 58 E C 2.148 178.650 176.600 -0.164 0.000 0.988 58 E CA 0.902 57.214 56.400 -0.146 0.000 0.804 58 E CB -0.109 29.509 29.700 -0.137 0.000 0.745 58 E HN 0.280 nan 8.360 nan 0.000 0.458 59 L N 0.531 121.633 121.223 -0.201 0.000 2.056 59 L HA -0.169 4.172 4.340 0.002 0.000 0.207 59 L C 2.450 179.258 176.870 -0.103 0.000 1.078 59 L CA 0.756 55.495 54.840 -0.167 0.000 0.749 59 L CB -0.301 41.635 42.059 -0.206 0.000 0.901 59 L HN 0.149 nan 8.230 nan 0.000 0.433 60 L N -0.346 120.821 121.223 -0.095 0.000 2.083 60 L HA -0.211 4.130 4.340 0.002 0.000 0.209 60 L C 2.079 178.918 176.870 -0.051 0.000 1.083 60 L CA 1.563 56.372 54.840 -0.051 0.000 0.752 60 L CB -0.573 41.459 42.059 -0.044 0.000 0.899 60 L HN 0.372 nan 8.230 nan 0.000 0.433 61 N N -0.247 118.410 118.700 -0.072 0.000 2.309 61 N HA -0.112 4.629 4.740 0.002 0.000 0.182 61 N C 1.476 176.937 175.510 -0.080 0.000 1.018 61 N CA 0.635 53.645 53.050 -0.066 0.000 0.876 61 N CB 0.058 38.502 38.487 -0.070 0.000 0.972 61 N HN 0.282 nan 8.380 nan 0.000 0.434 62 L N 0.738 121.894 121.223 -0.112 0.000 2.611 62 L HA 0.149 4.491 4.340 0.002 0.000 0.229 62 L C -0.080 176.743 176.870 -0.078 0.000 1.137 62 L CA -0.077 54.675 54.840 -0.146 0.000 0.901 62 L CB -0.180 41.722 42.059 -0.262 0.000 1.098 62 L HN 0.172 nan 8.230 nan 0.000 0.456 63 N N 0.205 118.882 118.700 -0.039 0.000 2.735 63 N HA -0.171 4.570 4.740 0.002 0.000 0.248 63 N C 0.226 175.750 175.510 0.023 0.000 1.083 63 N CA 0.856 53.908 53.050 0.003 0.000 0.703 63 N CB -0.990 37.509 38.487 0.019 0.000 1.005 63 N HN 0.372 nan 8.380 nan 0.000 0.550 64 A N 0.114 122.937 122.820 0.005 0.000 2.388 64 A HA 0.545 4.866 4.320 0.002 0.000 0.257 64 A C 0.867 178.482 177.584 0.052 0.000 1.095 64 A CA -0.256 51.795 52.037 0.023 0.000 0.791 64 A CB 0.929 19.930 19.000 0.002 0.000 1.029 64 A HN 0.501 nan 8.150 nan 0.000 0.489 65 V N 1.369 121.314 119.914 0.052 0.000 2.483 65 V HA 0.704 4.826 4.120 0.002 0.000 0.295 65 V C -0.187 175.931 176.094 0.040 0.000 1.035 65 V CA -0.731 61.610 62.300 0.069 0.000 0.896 65 V CB 1.257 33.129 31.823 0.081 0.000 0.986 65 V HN 0.587 nan 8.190 nan 0.000 0.447 66 V N 5.471 125.422 119.914 0.060 0.000 2.432 66 V HA 0.307 4.428 4.120 0.002 0.000 0.275 66 V C 0.278 176.283 176.094 -0.148 0.000 1.043 66 V CA -0.317 61.972 62.300 -0.017 0.000 0.925 66 V CB 1.512 33.346 31.823 0.019 0.000 0.985 66 V HN 0.797 nan 8.190 nan 0.000 0.466 67 V N 8.804 128.599 119.914 -0.197 0.000 2.368 67 V HA 0.250 4.371 4.120 0.002 0.000 0.266 67 V C -1.925 173.957 176.094 -0.353 0.000 1.045 67 V CA -1.746 60.424 62.300 -0.217 0.000 0.899 67 V CB 1.399 33.106 31.823 -0.193 0.000 1.006 67 V HN 0.767 nan 8.190 nan 0.000 0.470 68 P HA 0.050 nan 4.420 nan 0.000 0.264 68 P C 0.308 177.501 177.300 -0.178 0.000 1.229 68 P CA 0.215 63.049 63.100 -0.442 0.000 0.780 68 P CB 0.205 31.691 31.700 -0.358 0.000 0.808 69 T N 3.283 117.743 114.554 -0.157 0.000 2.903 69 T HA 0.113 4.464 4.350 0.002 0.000 0.314 69 T C 1.997 176.649 174.700 -0.079 0.000 1.078 69 T CA 0.854 62.951 62.100 -0.005 0.000 1.114 69 T CB 0.339 69.273 68.868 0.109 0.000 0.987 69 T HN 0.505 nan 8.240 nan 0.000 0.548 70 G N 1.151 109.660 108.800 -0.486 0.000 2.462 70 G HA2 -0.180 3.781 3.960 0.002 0.000 0.220 70 G HA3 -0.180 3.781 3.960 0.002 0.000 0.220 70 G C 1.319 175.946 174.900 -0.455 0.000 1.121 70 G CA 0.984 45.586 45.100 -0.831 0.000 0.758 70 G HN 0.763 nan 8.290 nan 0.000 0.559 71 S N -0.921 114.619 115.700 -0.267 0.000 2.602 71 S HA 0.282 4.754 4.470 0.002 0.000 0.240 71 S C 1.408 176.090 174.600 0.136 0.000 0.992 71 S CA -0.457 57.768 58.200 0.041 0.000 0.971 71 S CB -0.139 63.208 63.200 0.244 0.000 0.855 71 S HN 0.168 nan 8.310 nan 0.000 0.481 72 F N 2.596 122.507 119.950 -0.065 0.000 2.102 72 F HA 0.003 4.532 4.527 0.003 0.000 0.298 72 F C 1.940 177.672 175.800 -0.114 0.000 1.105 72 F CA 1.194 59.124 58.000 -0.117 0.000 1.239 72 F CB -0.509 38.471 39.000 -0.032 0.000 0.991 72 F HN 0.157 nan 8.300 nan 0.000 0.474 73 V N 0.503 120.358 119.914 -0.097 0.000 2.358 73 V HA -0.262 3.859 4.120 0.002 0.000 0.246 73 V C 2.756 178.731 176.094 -0.198 0.000 1.047 73 V CA 1.721 63.911 62.300 -0.183 0.000 1.035 73 V CB -1.695 30.102 31.823 -0.043 0.000 0.658 73 V HN 0.451 nan 8.190 nan 0.000 0.452 74 A N -1.289 121.437 122.820 -0.157 0.000 1.969 74 A HA -0.214 4.107 4.320 0.002 0.000 0.218 74 A C 2.088 179.494 177.584 -0.297 0.000 1.169 74 A CA 1.566 53.480 52.037 -0.206 0.000 0.635 74 A CB -0.638 18.237 19.000 -0.208 0.000 0.810 74 A HN 0.677 nan 8.150 nan 0.000 0.445 75 H N -1.957 116.967 119.070 -0.243 0.000 2.525 75 H HA 0.167 4.724 4.556 0.002 0.000 0.275 75 H C 1.213 176.364 175.328 -0.296 0.000 0.984 75 H CA 1.131 57.014 56.048 -0.274 0.000 1.264 75 H CB 0.388 29.861 29.762 -0.481 0.000 1.432 75 H HN 0.391 nan 8.280 nan 0.000 0.549 76 L N -1.005 120.040 121.223 -0.296 0.000 2.609 76 L HA 0.274 4.616 4.340 0.002 0.000 0.230 76 L C 0.763 177.488 176.870 -0.241 0.000 1.064 76 L CA 0.824 55.476 54.840 -0.313 0.000 0.873 76 L CB 0.698 42.405 42.059 -0.586 0.000 1.139 76 L HN 0.297 nan 8.230 nan 0.000 0.490 77 G N -0.206 108.455 108.800 -0.232 0.000 2.719 77 G HA2 -0.223 3.739 3.960 0.002 0.000 0.686 77 G HA3 -0.223 3.739 3.960 0.002 0.000 0.686 77 G C 0.490 175.283 174.900 -0.180 0.000 1.201 77 G CA -0.095 44.905 45.100 -0.167 0.000 0.768 77 G HN 0.103 nan 8.290 nan 0.000 0.629 78 I N 0.370 120.861 120.570 -0.131 0.000 2.286 78 I HA -0.073 4.099 4.170 0.002 0.000 0.248 78 I C 2.458 178.504 176.117 -0.118 0.000 1.115 78 I CA 2.459 63.689 61.300 -0.117 0.000 1.392 78 I CB 0.026 37.975 38.000 -0.085 0.000 1.065 78 I HN 0.832 nan 8.210 nan 0.000 0.418 79 E N 0.621 120.759 120.200 -0.102 0.000 2.047 79 E HA -0.266 4.086 4.350 0.002 0.000 0.191 79 E C 2.033 178.577 176.600 -0.094 0.000 0.987 79 E CA 1.474 57.822 56.400 -0.086 0.000 0.799 79 E CB -0.376 29.285 29.700 -0.065 0.000 0.752 79 E HN 0.436 nan 8.360 nan 0.000 0.449 80 L N -0.268 120.886 121.223 -0.115 0.000 2.046 80 L HA -0.132 4.209 4.340 0.002 0.000 0.208 80 L C 2.256 179.008 176.870 -0.196 0.000 1.077 80 L CA 1.411 56.171 54.840 -0.133 0.000 0.747 80 L CB -0.438 41.527 42.059 -0.156 0.000 0.896 80 L HN 0.127 nan 8.230 nan 0.000 0.432 81 V N -0.567 119.205 119.914 -0.237 0.000 2.358 81 V HA -0.278 3.843 4.120 0.002 0.000 0.246 81 V C 2.440 178.439 176.094 -0.158 0.000 1.047 81 V CA 1.949 64.123 62.300 -0.209 0.000 1.035 81 V CB -0.648 31.066 31.823 -0.182 0.000 0.658 81 V HN 0.484 nan 8.190 nan 0.000 0.452 82 E N 0.331 120.440 120.200 -0.152 0.000 2.209 82 E HA -0.214 4.137 4.350 0.002 0.000 0.196 82 E C 1.481 178.027 176.600 -0.089 0.000 0.993 82 E CA 1.533 57.851 56.400 -0.137 0.000 0.819 82 E CB -0.195 29.439 29.700 -0.110 0.000 0.745 82 E HN 0.722 nan 8.360 nan 0.000 0.477 83 N N -0.370 118.293 118.700 -0.062 0.000 2.230 83 N HA 0.121 4.862 4.740 0.002 0.000 0.202 83 N C -0.359 175.168 175.510 0.028 0.000 1.119 83 N CA -0.321 52.719 53.050 -0.017 0.000 0.851 83 N CB 0.315 38.797 38.487 -0.008 0.000 0.990 83 N HN 0.005 nan 8.380 nan 0.000 0.497 84 M N 1.053 120.667 119.600 0.023 0.000 2.261 84 M HA -0.068 4.413 4.480 0.002 0.000 0.350 84 M C 1.033 177.419 176.300 0.143 0.000 1.343 84 M CA 0.798 56.173 55.300 0.123 0.000 1.003 84 M CB 0.624 33.295 32.600 0.118 0.000 1.848 84 M HN 0.084 nan 8.290 nan 0.000 0.456 85 K N 1.873 122.381 120.400 0.181 0.000 2.243 85 K HA 0.093 4.414 4.320 0.002 0.000 0.201 85 K C 0.053 176.735 176.600 0.136 0.000 1.051 85 K CA 0.336 56.697 56.287 0.123 0.000 0.970 85 K CB 0.202 32.752 32.500 0.084 0.000 0.755 85 K HN 0.461 nan 8.250 nan 0.000 0.465 86 V N 4.210 124.243 119.914 0.198 0.000 2.585 86 V HA 0.034 4.155 4.120 0.002 0.000 0.296 86 V C -2.237 173.980 176.094 0.204 0.000 1.035 86 V CA -1.506 60.905 62.300 0.184 0.000 1.084 86 V CB 0.316 32.275 31.823 0.228 0.000 0.953 86 V HN 0.078 nan 8.190 nan 0.000 0.483 87 P HA 0.135 nan 4.420 nan 0.000 0.268 87 P C -1.197 176.263 177.300 0.266 0.000 1.205 87 P CA 0.118 63.341 63.100 0.204 0.000 0.771 87 P CB 0.188 31.988 31.700 0.166 0.000 0.858 88 Y N 3.539 123.923 120.300 0.140 0.000 2.350 88 Y HA 0.497 5.048 4.550 0.002 0.000 0.338 88 Y C -0.967 175.037 175.900 0.174 0.000 0.961 88 Y CA -1.576 56.605 58.100 0.135 0.000 1.100 88 Y CB 0.762 39.285 38.460 0.105 0.000 1.179 88 Y HN 0.202 nan 8.280 nan 0.000 0.454 89 F N 6.896 126.754 119.950 -0.154 0.000 2.502 89 F HA 0.539 5.068 4.527 0.002 0.000 0.371 89 F C 0.510 176.245 175.800 -0.108 0.000 1.083 89 F CA 1.321 59.303 58.000 -0.029 0.000 1.174 89 F CB -0.173 38.792 39.000 -0.059 0.000 1.096 89 F HN 0.852 nan 8.300 nan 0.000 0.545 90 G N 4.455 112.909 108.800 -0.577 0.000 2.483 90 G HA2 -0.136 3.826 3.960 0.002 0.000 0.521 90 G HA3 -0.136 3.826 3.960 0.002 0.000 0.521 90 G C -1.608 172.987 174.900 -0.509 0.000 1.278 90 G CA -0.795 43.750 45.100 -0.925 0.000 0.965 90 G HN 0.902 nan 8.290 nan 0.000 0.504 91 N N 0.370 118.564 118.700 -0.844 0.000 2.469 91 N HA 0.356 5.097 4.740 0.002 0.000 0.253 91 N C 1.288 176.628 175.510 -0.284 0.000 0.970 91 N CA -0.516 52.203 53.050 -0.552 0.000 0.940 91 N CB 1.195 39.206 38.487 -0.793 0.000 1.128 91 N HN 0.600 nan 8.380 nan 0.000 0.503 92 K N 2.226 122.427 120.400 -0.332 0.000 2.211 92 K HA -0.063 4.259 4.320 0.002 0.000 0.204 92 K C 1.276 177.738 176.600 -0.230 0.000 1.047 92 K CA 0.888 56.887 56.287 -0.479 0.000 0.935 92 K CB 0.265 32.443 32.500 -0.536 0.000 0.728 92 K HN 0.497 nan 8.250 nan 0.000 0.452 93 R N 0.714 121.119 120.500 -0.157 0.000 2.152 93 R HA -0.102 4.240 4.340 0.002 0.000 0.232 93 R C 2.357 178.657 176.300 0.001 0.000 1.117 93 R CA 1.323 57.385 56.100 -0.065 0.000 0.981 93 R CB -0.460 29.804 30.300 -0.060 0.000 0.870 93 R HN 0.184 nan 8.270 nan 0.000 0.451 94 V N -1.018 118.845 119.914 -0.084 0.000 2.913 94 V HA -0.136 3.985 4.120 0.002 0.000 0.260 94 V C 1.825 177.998 176.094 0.131 0.000 1.098 94 V CA 1.386 63.671 62.300 -0.024 0.000 1.121 94 V CB -0.551 31.239 31.823 -0.055 0.000 0.714 94 V HN 0.193 nan 8.190 nan 0.000 0.487 95 L N -0.160 121.101 121.223 0.065 0.000 2.046 95 L HA -0.106 4.236 4.340 0.002 0.000 0.208 95 L C 3.105 180.016 176.870 0.068 0.000 1.077 95 L CA 2.156 57.038 54.840 0.069 0.000 0.747 95 L CB -0.640 41.422 42.059 0.005 0.000 0.896 95 L HN 0.227 nan 8.230 nan 0.000 0.432 96 R N -1.069 119.451 120.500 0.034 0.000 2.090 96 R HA -0.150 4.191 4.340 0.002 0.000 0.228 96 R C 2.097 178.370 176.300 -0.045 0.000 1.110 96 R CA 1.490 57.562 56.100 -0.047 0.000 0.973 96 R CB -0.333 29.884 30.300 -0.138 0.000 0.869 96 R HN 0.349 nan 8.270 nan 0.000 0.440 97 W N 1.591 122.873 121.300 -0.031 0.000 2.465 97 W HA -0.130 4.532 4.660 0.002 0.000 0.268 97 W C 1.960 178.613 176.519 0.224 0.000 1.242 97 W CA 1.232 58.586 57.345 0.015 0.000 1.248 97 W CB 0.126 29.455 29.460 -0.219 0.000 1.118 97 W HN 0.303 nan 8.180 nan 0.000 0.587 98 E N -1.128 119.316 120.200 0.408 0.000 2.431 98 E HA -0.014 4.337 4.350 0.002 0.000 0.200 98 E C 1.764 178.465 176.600 0.170 0.000 0.995 98 E CA 1.114 57.712 56.400 0.331 0.000 0.915 98 E CB -0.291 29.590 29.700 0.303 0.000 0.930 98 E HN 0.097 nan 8.360 nan 0.000 0.496 99 S N -0.246 115.521 115.700 0.112 0.000 2.506 99 S HA 0.001 4.472 4.470 0.002 0.000 0.219 99 S C 0.626 175.240 174.600 0.023 0.000 1.031 99 S CA -0.257 57.977 58.200 0.056 0.000 0.911 99 S CB 0.012 63.230 63.200 0.031 0.000 0.812 99 S HN 0.225 nan 8.310 nan 0.000 0.497 100 D N 1.761 122.160 120.400 -0.001 0.000 2.316 100 D HA 0.220 4.861 4.640 0.002 0.000 0.245 100 D C 0.965 177.256 176.300 -0.015 0.000 1.171 100 D CA -0.297 53.678 54.000 -0.042 0.000 0.856 100 D CB 0.919 41.644 40.800 -0.126 0.000 1.090 100 D HN 0.064 nan 8.370 nan 0.000 0.476 101 R N 3.433 123.931 120.500 -0.003 0.000 2.119 101 R HA -0.183 4.158 4.340 0.002 0.000 0.246 101 R C 1.212 177.516 176.300 0.006 0.000 1.146 101 R CA 1.393 57.501 56.100 0.012 0.000 0.962 101 R CB 0.108 30.418 30.300 0.017 0.000 0.863 101 R HN 0.553 nan 8.270 nan 0.000 0.442 102 N N 0.383 119.066 118.700 -0.028 0.000 2.207 102 N HA -0.089 4.652 4.740 0.002 0.000 0.182 102 N C 1.962 177.448 175.510 -0.041 0.000 1.020 102 N CA 0.859 53.886 53.050 -0.038 0.000 0.858 102 N CB -0.201 38.245 38.487 -0.067 0.000 0.991 102 N HN 0.220 nan 8.380 nan 0.000 0.427 103 L N 1.277 122.427 121.223 -0.123 0.000 2.046 103 L HA -0.125 4.216 4.340 0.002 0.000 0.208 103 L C 2.477 179.487 176.870 0.233 0.000 1.077 103 L CA 1.176 55.900 54.840 -0.193 0.000 0.747 103 L CB -0.442 41.234 42.059 -0.639 0.000 0.896 103 L HN 0.230 nan 8.230 nan 0.000 0.432 104 E N 0.538 120.869 120.200 0.218 0.000 2.058 104 E HA -0.293 4.059 4.350 0.002 0.000 0.194 104 E C 2.397 179.133 176.600 0.227 0.000 0.997 104 E CA 1.331 57.910 56.400 0.298 0.000 0.801 104 E CB -0.001 29.800 29.700 0.168 0.000 0.746 104 E HN 0.258 nan 8.360 nan 0.000 0.450 105 R N 0.708 121.286 120.500 0.129 0.000 2.091 105 R HA -0.180 4.161 4.340 0.002 0.000 0.238 105 R C 2.475 178.848 176.300 0.121 0.000 1.136 105 R CA 1.841 57.991 56.100 0.083 0.000 0.959 105 R CB -0.139 30.182 30.300 0.035 0.000 0.856 105 R HN 0.044 nan 8.270 nan 0.000 0.437 106 K N -0.332 120.173 120.400 0.175 0.000 2.026 106 K HA -0.209 4.112 4.320 0.002 0.000 0.208 106 K C 1.954 178.730 176.600 0.293 0.000 1.048 106 K CA 1.491 57.905 56.287 0.212 0.000 0.929 106 K CB -0.370 32.277 32.500 0.245 0.000 0.713 106 K HN 0.230 nan 8.250 nan 0.000 0.439 107 W N 1.913 123.316 121.300 0.171 0.000 2.317 107 W HA -0.223 4.439 4.660 0.002 0.000 0.318 107 W C 1.668 178.172 176.519 -0.025 0.000 1.227 107 W CA 1.434 58.806 57.345 0.045 0.000 1.269 107 W CB -0.869 28.636 29.460 0.074 0.000 1.155 107 W HN 0.090 nan 8.180 nan 0.000 0.484 108 L N 0.342 121.661 121.223 0.160 0.000 2.093 108 L HA -0.212 4.130 4.340 0.002 0.000 0.208 108 L C 2.709 179.579 176.870 0.000 0.000 1.085 108 L CA 1.744 56.565 54.840 -0.031 0.000 0.755 108 L CB -0.968 41.040 42.059 -0.084 0.000 0.904 108 L HN -0.109 nan 8.230 nan 0.000 0.435 109 K N 0.728 121.152 120.400 0.040 0.000 2.026 109 K HA -0.250 4.071 4.320 0.002 0.000 0.208 109 K C 2.246 178.862 176.600 0.027 0.000 1.048 109 K CA 1.590 57.889 56.287 0.020 0.000 0.929 109 K CB 0.013 32.530 32.500 0.028 0.000 0.713 109 K HN 0.108 nan 8.250 nan 0.000 0.439 110 K N -0.006 120.431 120.400 0.062 0.000 2.097 110 K HA -0.071 4.251 4.320 0.002 0.000 0.205 110 K C 1.633 178.251 176.600 0.030 0.000 1.050 110 K CA 1.160 57.473 56.287 0.043 0.000 0.938 110 K CB -0.085 32.442 32.500 0.045 0.000 0.718 110 K HN 0.192 nan 8.250 nan 0.000 0.442 111 A N 0.402 123.251 122.820 0.047 0.000 2.235 111 A HA 0.143 4.464 4.320 0.002 0.000 0.208 111 A C 1.110 178.680 177.584 -0.023 0.000 1.172 111 A CA 0.786 52.827 52.037 0.006 0.000 0.786 111 A CB -0.608 18.376 19.000 -0.026 0.000 0.804 111 A HN 0.514 nan 8.150 nan 0.000 0.479 112 G N -0.238 108.550 108.800 -0.021 0.000 2.295 112 G HA2 -0.194 3.767 3.960 0.002 0.000 0.287 112 G HA3 -0.194 3.767 3.960 0.002 0.000 0.287 112 G C -0.148 174.722 174.900 -0.049 0.000 1.055 112 G CA 0.316 45.398 45.100 -0.029 0.000 0.922 112 G HN 0.349 nan 8.290 nan 0.000 0.503 113 I N 0.019 120.544 120.570 -0.074 0.000 2.336 113 I HA 0.340 4.511 4.170 0.002 0.000 0.292 113 I C 0.946 176.981 176.117 -0.136 0.000 0.991 113 I CA -1.393 59.836 61.300 -0.119 0.000 1.227 113 I CB 1.409 39.310 38.000 -0.165 0.000 1.366 113 I HN 0.287 nan 8.210 nan 0.000 0.466 114 R N 6.420 126.826 120.500 -0.158 0.000 2.446 114 R HA 0.304 4.646 4.340 0.002 0.000 0.314 114 R C -0.809 175.363 176.300 -0.214 0.000 1.003 114 R CA 0.073 56.075 56.100 -0.164 0.000 1.018 114 R CB 0.025 30.229 30.300 -0.160 0.000 0.945 114 R HN 0.531 nan 8.270 nan 0.000 0.419 115 V N 2.133 121.957 119.914 -0.149 0.000 3.126 115 V HA 0.773 4.894 4.120 0.002 0.000 0.314 115 V C -2.456 173.595 176.094 -0.072 0.000 1.138 115 V CA -2.958 59.270 62.300 -0.120 0.000 1.034 115 V CB 1.855 33.626 31.823 -0.087 0.000 1.075 115 V HN 0.700 nan 8.190 nan 0.000 0.442 116 P HA 0.233 nan 4.420 nan 0.000 0.271 116 P C -0.432 176.833 177.300 -0.059 0.000 1.220 116 P CA 0.062 63.156 63.100 -0.009 0.000 0.768 116 P CB 0.314 32.030 31.700 0.027 0.000 0.848 117 E N 2.072 122.221 120.200 -0.085 0.000 2.376 117 E HA 0.127 4.479 4.350 0.002 0.000 0.266 117 E C -0.756 175.698 176.600 -0.242 0.000 1.009 117 E CA -0.302 55.981 56.400 -0.193 0.000 0.902 117 E CB 0.449 29.990 29.700 -0.266 0.000 0.972 117 E HN 0.126 nan 8.360 nan 0.000 0.439 118 V N 5.558 125.311 119.914 -0.269 0.000 2.439 118 V HA 0.170 4.292 4.120 0.002 0.000 0.282 118 V C -0.812 175.081 176.094 -0.336 0.000 1.039 118 V CA -0.435 61.743 62.300 -0.202 0.000 0.913 118 V CB 0.721 32.474 31.823 -0.116 0.000 0.983 118 V HN 0.563 nan 8.190 nan 0.000 0.460 119 Y N 2.822 123.066 120.300 -0.093 0.000 2.331 119 Y HA 0.375 4.926 4.550 0.002 0.000 0.338 119 Y C 1.263 177.097 175.900 -0.111 0.000 0.976 119 Y CA -0.510 57.526 58.100 -0.106 0.000 1.137 119 Y CB 1.482 39.857 38.460 -0.142 0.000 1.172 119 Y HN 0.595 nan 8.280 nan 0.000 0.478 120 E N 1.084 121.301 120.200 0.029 0.000 2.122 120 E HA -0.088 4.263 4.350 0.002 0.000 0.190 120 E C -0.242 176.355 176.600 -0.005 0.000 0.977 120 E CA 0.830 57.232 56.400 0.003 0.000 0.820 120 E CB 0.214 29.910 29.700 -0.006 0.000 0.770 120 E HN 0.580 nan 8.360 nan 0.000 0.462 121 D N -0.028 120.376 120.400 0.006 0.000 2.344 121 D HA 0.161 4.802 4.640 0.002 0.000 0.239 121 D C -2.057 174.173 176.300 -0.116 0.000 1.064 121 D CA -2.519 51.468 54.000 -0.021 0.000 0.829 121 D CB 1.873 42.690 40.800 0.029 0.000 1.129 121 D HN -0.309 nan 8.370 nan 0.000 0.506 122 P HA -0.107 nan 4.420 nan 0.000 0.218 122 P C 0.361 177.454 177.300 -0.345 0.000 1.146 122 P CA 0.892 63.573 63.100 -0.699 0.000 0.813 122 P CB 0.288 31.178 31.700 -1.350 0.000 0.778 123 D N -1.175 119.193 120.400 -0.054 0.000 2.363 123 D HA -0.068 4.573 4.640 0.002 0.000 0.220 123 D C 0.907 177.210 176.300 0.005 0.000 0.994 123 D CA 0.744 54.776 54.000 0.053 0.000 0.890 123 D CB -0.219 40.667 40.800 0.143 0.000 0.906 123 D HN 0.246 nan 8.370 nan 0.000 0.530 124 D N 0.395 120.785 120.400 -0.017 0.000 2.349 124 D HA 0.057 4.698 4.640 0.002 0.000 0.215 124 D C 0.837 177.121 176.300 -0.027 0.000 1.016 124 D CA -0.049 53.982 54.000 0.052 0.000 0.870 124 D CB 0.888 41.791 40.800 0.172 0.000 0.917 124 D HN 0.262 nan 8.370 nan 0.000 0.524 125 I N 2.673 123.075 120.570 -0.281 0.000 2.671 125 I HA -0.091 4.080 4.170 0.002 0.000 0.285 125 I C 1.779 177.766 176.117 -0.217 0.000 1.148 125 I CA 0.370 61.356 61.300 -0.522 0.000 1.386 125 I CB 0.631 38.321 38.000 -0.517 0.000 1.406 125 I HN -0.061 nan 8.210 nan 0.000 0.540 126 E N 7.772 127.891 120.200 -0.136 0.000 2.485 126 E HA 0.066 4.417 4.350 0.002 0.000 0.213 126 E C -0.151 176.443 176.600 -0.009 0.000 0.923 126 E CA 0.014 56.400 56.400 -0.022 0.000 1.054 126 E CB 0.499 30.225 29.700 0.044 0.000 1.077 126 E HN 0.689 nan 8.360 nan 0.000 0.509 127 K N 0.772 121.159 120.400 -0.022 0.000 2.395 127 K HA 0.635 4.956 4.320 0.002 0.000 0.247 127 K C -2.969 173.619 176.600 -0.020 0.000 0.973 127 K CA -2.443 53.853 56.287 0.016 0.000 0.828 127 K CB 1.583 34.130 32.500 0.078 0.000 1.272 127 K HN -0.345 nan 8.250 nan 0.000 0.439 128 P HA -0.086 nan 4.420 nan 0.000 0.264 128 P C -0.691 176.631 177.300 0.037 0.000 1.183 128 P CA -0.298 62.812 63.100 0.016 0.000 0.763 128 P CB 0.554 32.288 31.700 0.057 0.000 0.807 129 V N 1.653 121.546 119.914 -0.035 0.000 3.001 129 V HA 0.598 4.719 4.120 0.002 0.000 0.314 129 V C -0.490 175.558 176.094 -0.077 0.000 1.099 129 V CA -1.165 61.113 62.300 -0.038 0.000 0.989 129 V CB 2.375 34.093 31.823 -0.175 0.000 1.040 129 V HN 0.434 nan 8.190 nan 0.000 0.434 130 I N 3.073 123.602 120.570 -0.068 0.000 2.377 130 I HA 0.715 4.886 4.170 0.002 0.000 0.293 130 I C -0.613 175.293 176.117 -0.351 0.000 0.987 130 I CA -0.897 60.287 61.300 -0.194 0.000 1.185 130 I CB 1.667 39.626 38.000 -0.069 0.000 1.341 130 I HN 0.812 nan 8.210 nan 0.000 0.455 131 V N 7.516 127.080 119.914 -0.583 0.000 2.417 131 V HA 0.529 4.651 4.120 0.002 0.000 0.291 131 V C -0.942 174.707 176.094 -0.742 0.000 1.024 131 V CA -0.412 61.504 62.300 -0.639 0.000 0.861 131 V CB 1.498 32.925 31.823 -0.659 0.000 0.985 131 V HN 0.767 nan 8.190 nan 0.000 0.436 132 K N 7.386 127.408 120.400 -0.630 0.000 2.449 132 K HA 0.500 4.821 4.320 0.002 0.000 0.257 132 K C -2.834 173.567 176.600 -0.333 0.000 0.989 132 K CA -1.755 54.095 56.287 -0.729 0.000 0.916 132 K CB 1.673 33.602 32.500 -0.953 0.000 1.136 132 K HN 0.486 nan 8.250 nan 0.000 0.439 133 P HA -0.000 nan 4.420 nan 0.000 0.267 133 P C -0.754 176.540 177.300 -0.010 0.000 1.205 133 P CA 0.008 63.110 63.100 0.003 0.000 0.765 133 P CB 0.356 32.117 31.700 0.101 0.000 0.828 134 H N 0.660 119.753 119.070 0.038 0.000 2.629 134 H HA 0.408 4.966 4.556 0.002 0.000 0.357 134 H C 1.154 176.511 175.328 0.049 0.000 1.121 134 H CA 0.335 56.406 56.048 0.039 0.000 1.406 134 H CB 0.575 30.351 29.762 0.023 0.000 1.456 134 H HN 0.495 nan 8.280 nan 0.000 0.579 135 G N 1.344 110.259 108.800 0.191 0.000 2.339 135 G HA2 0.433 4.394 3.960 0.002 0.000 0.287 135 G HA3 0.433 4.394 3.960 0.002 0.000 0.287 135 G C -0.366 174.593 174.900 0.098 0.000 1.163 135 G CA -0.389 44.837 45.100 0.211 0.000 0.872 135 G HN 0.845 nan 8.290 nan 0.000 0.464 136 A N 3.101 125.935 122.820 0.024 0.000 2.537 136 A HA 0.328 4.649 4.320 0.002 0.000 0.260 136 A C 0.699 178.316 177.584 0.056 0.000 1.082 136 A CA 0.247 52.319 52.037 0.058 0.000 0.765 136 A CB 0.075 19.096 19.000 0.035 0.000 1.019 136 A HN 0.617 nan 8.150 nan 0.000 0.507 137 K N 2.539 122.964 120.400 0.041 0.000 2.602 137 K HA 0.378 4.700 4.320 0.002 0.000 0.201 137 K C 0.639 177.212 176.600 -0.046 0.000 1.070 137 K CA 0.241 56.532 56.287 0.006 0.000 1.026 137 K CB 0.779 33.289 32.500 0.017 0.000 1.534 137 K HN 1.335 nan 8.250 nan 0.000 0.560 138 G N 1.163 109.925 108.800 -0.064 0.000 2.338 138 G HA2 -0.247 3.714 3.960 0.002 0.000 0.296 138 G HA3 -0.247 3.714 3.960 0.002 0.000 0.296 138 G C 0.656 175.435 174.900 -0.202 0.000 1.040 138 G CA 0.372 45.420 45.100 -0.086 0.000 1.004 138 G HN 0.876 nan 8.290 nan 0.000 0.509 139 G N -1.219 107.200 108.800 -0.634 0.000 2.147 139 G HA2 -0.128 3.834 3.960 0.002 0.000 0.244 139 G HA3 -0.128 3.834 3.960 0.002 0.000 0.244 139 G C 0.310 174.776 174.900 -0.723 0.000 1.005 139 G CA 0.960 45.292 45.100 -1.280 0.000 0.713 139 G HN 1.555 nan 8.290 nan 0.000 0.515 140 K N 0.626 120.807 120.400 -0.365 0.000 2.310 140 K HA 0.525 4.846 4.320 0.002 0.000 0.290 140 K C 1.468 178.118 176.600 0.084 0.000 1.077 140 K CA 0.886 57.126 56.287 -0.078 0.000 0.922 140 K CB 0.208 32.698 32.500 -0.017 0.000 1.057 140 K HN 1.503 nan 8.250 nan 0.000 0.479 141 G N 3.134 111.994 108.800 0.100 0.000 2.143 141 G HA2 -0.267 3.694 3.960 0.002 0.000 0.249 141 G HA3 -0.267 3.694 3.960 0.002 0.000 0.249 141 G C -0.502 174.572 174.900 0.291 0.000 0.981 141 G CA -0.036 45.164 45.100 0.167 0.000 0.665 141 G HN 0.497 nan 8.290 nan 0.000 0.528 142 Y N 0.460 120.766 120.300 0.010 0.000 2.620 142 Y HA 0.485 5.036 4.550 0.002 0.000 0.330 142 Y C 0.905 176.794 175.900 -0.018 0.000 1.186 142 Y CA -0.606 57.461 58.100 -0.056 0.000 1.467 142 Y CB -0.256 38.173 38.460 -0.052 0.000 1.262 142 Y HN 0.430 nan 8.280 nan 0.000 0.550 143 F N 1.008 120.901 119.950 -0.095 0.000 2.664 143 F HA 0.788 5.316 4.527 0.002 0.000 0.317 143 F C -2.168 173.532 175.800 -0.167 0.000 1.108 143 F CA -1.689 56.194 58.000 -0.196 0.000 0.957 143 F CB 0.789 39.545 39.000 -0.407 0.000 1.365 143 F HN 0.049 nan 8.300 nan 0.000 0.475 144 L N 2.212 123.456 121.223 0.034 0.000 2.331 144 L HA 0.892 5.233 4.340 0.002 0.000 0.275 144 L C -0.258 176.657 176.870 0.074 0.000 1.022 144 L CA -0.841 53.952 54.840 -0.078 0.000 0.812 144 L CB 1.510 43.459 42.059 -0.183 0.000 1.257 144 L HN 1.037 nan 8.230 nan 0.000 0.435 145 A N 2.072 124.895 122.820 0.005 0.000 2.515 145 A HA 0.646 4.967 4.320 0.002 0.000 0.298 145 A C 0.059 177.644 177.584 0.001 0.000 1.059 145 A CA -0.468 51.610 52.037 0.067 0.000 0.698 145 A CB 1.403 20.500 19.000 0.161 0.000 1.289 145 A HN 0.802 nan 8.150 nan 0.000 0.404 146 K N -0.000 120.409 120.400 0.015 0.000 2.370 146 K HA 0.303 4.625 4.320 0.002 0.000 0.194 146 K C -0.461 176.128 176.600 -0.017 0.000 1.070 146 K CA 0.890 57.173 56.287 -0.006 0.000 0.998 146 K CB 0.238 32.744 32.500 0.009 0.000 0.911 146 K HN 0.704 nan 8.250 nan 0.000 0.533 147 D N -1.611 118.790 120.400 0.003 0.000 2.639 147 D HA 0.215 4.857 4.640 0.002 0.000 0.271 147 D C -2.542 173.778 176.300 0.034 0.000 1.254 147 D CA -1.793 52.206 54.000 -0.001 0.000 0.810 147 D CB 1.459 42.274 40.800 0.026 0.000 1.351 147 D HN -0.346 nan 8.370 nan 0.000 0.427 148 P HA -0.157 nan 4.420 nan 0.000 0.215 148 P C 0.729 178.201 177.300 0.286 0.000 1.157 148 P CA 1.548 64.717 63.100 0.114 0.000 0.874 148 P CB 0.171 31.967 31.700 0.160 0.000 0.790 149 E N -0.724 119.622 120.200 0.242 0.000 2.085 149 E HA -0.206 4.145 4.350 0.002 0.000 0.194 149 E C 1.843 178.574 176.600 0.218 0.000 0.994 149 E CA 1.438 57.989 56.400 0.252 0.000 0.801 149 E CB -1.002 28.789 29.700 0.151 0.000 0.743 149 E HN 0.288 nan 8.360 nan 0.000 0.453 150 D N -0.600 119.893 120.400 0.155 0.000 2.144 150 D HA -0.173 4.468 4.640 0.002 0.000 0.199 150 D C 1.589 177.972 176.300 0.138 0.000 0.984 150 D CA 0.702 54.776 54.000 0.124 0.000 0.834 150 D CB -0.162 40.694 40.800 0.094 0.000 0.955 150 D HN 0.179 nan 8.370 nan 0.000 0.465 151 F N -0.557 119.380 119.950 -0.020 0.000 2.102 151 F HA -0.114 4.414 4.527 0.002 0.000 0.298 151 F C 1.743 177.476 175.800 -0.111 0.000 1.105 151 F CA 1.634 59.562 58.000 -0.120 0.000 1.239 151 F CB -0.514 38.255 39.000 -0.385 0.000 0.991 151 F HN 0.036 nan 8.300 nan 0.000 0.474 152 W N 0.534 121.963 121.300 0.216 0.000 2.388 152 W HA -0.025 4.636 4.660 0.002 0.000 0.294 152 W C 2.641 179.139 176.519 -0.036 0.000 1.212 152 W CA 0.898 58.300 57.345 0.094 0.000 1.271 152 W CB -0.430 29.132 29.460 0.170 0.000 1.126 152 W HN -0.164 nan 8.180 nan 0.000 0.535 153 R N 0.604 121.207 120.500 0.172 0.000 2.081 153 R HA -0.143 4.198 4.340 0.002 0.000 0.235 153 R C 1.922 178.184 176.300 -0.063 0.000 1.131 153 R CA 1.513 57.643 56.100 0.049 0.000 0.960 153 R CB -0.278 30.047 30.300 0.042 0.000 0.856 153 R HN 0.165 nan 8.270 nan 0.000 0.436 154 K N -0.320 120.022 120.400 -0.096 0.000 2.167 154 K HA 0.037 4.358 4.320 0.002 0.000 0.203 154 K C 1.978 178.429 176.600 -0.249 0.000 1.052 154 K CA 0.899 57.086 56.287 -0.167 0.000 0.956 154 K CB 0.087 32.500 32.500 -0.145 0.000 0.735 154 K HN 0.113 nan 8.250 nan 0.000 0.451 155 A N 1.431 124.072 122.820 -0.299 0.000 1.972 155 A HA -0.227 4.094 4.320 0.002 0.000 0.219 155 A C 2.040 179.589 177.584 -0.058 0.000 1.169 155 A CA 1.586 53.486 52.037 -0.230 0.000 0.635 155 A CB -0.335 18.452 19.000 -0.355 0.000 0.810 155 A HN 0.378 nan 8.150 nan 0.000 0.446 156 E N -0.151 120.025 120.200 -0.039 0.000 2.028 156 E HA -0.223 4.129 4.350 0.002 0.000 0.191 156 E C 2.100 178.616 176.600 -0.141 0.000 0.988 156 E CA 1.469 57.845 56.400 -0.041 0.000 0.799 156 E CB -0.159 29.529 29.700 -0.020 0.000 0.755 156 E HN 0.600 nan 8.360 nan 0.000 0.447 157 K N -0.579 119.655 120.400 -0.277 0.000 2.026 157 K HA -0.137 4.184 4.320 0.002 0.000 0.208 157 K C 1.605 177.872 176.600 -0.556 0.000 1.048 157 K CA 1.639 57.626 56.287 -0.501 0.000 0.929 157 K CB -0.131 31.893 32.500 -0.793 0.000 0.713 157 K HN 0.117 nan 8.250 nan 0.000 0.439 158 F N -0.151 119.650 119.950 -0.248 0.000 2.746 158 F HA 0.205 4.733 4.527 0.002 0.000 0.297 158 F C 1.259 176.988 175.800 -0.118 0.000 1.113 158 F CA 0.211 58.070 58.000 -0.234 0.000 1.367 158 F CB 0.504 39.231 39.000 -0.453 0.000 1.111 158 F HN -0.050 nan 8.300 nan 0.000 0.590 159 L N -1.674 119.572 121.223 0.039 0.000 3.174 159 L HA 0.396 4.737 4.340 0.002 0.000 0.283 159 L C 1.398 178.293 176.870 0.041 0.000 1.187 159 L CA 0.335 55.215 54.840 0.066 0.000 1.018 159 L CB 0.512 42.629 42.059 0.096 0.000 1.433 159 L HN 0.079 nan 8.230 nan 0.000 0.593 160 G N 1.711 110.514 108.800 0.005 0.000 2.176 160 G HA2 -0.231 3.730 3.960 0.002 0.000 0.252 160 G HA3 -0.231 3.730 3.960 0.002 0.000 0.252 160 G C 0.090 175.012 174.900 0.037 0.000 1.024 160 G CA -0.192 44.912 45.100 0.006 0.000 0.755 160 G HN 0.154 nan 8.290 nan 0.000 0.507 161 I N 0.094 120.704 120.570 0.065 0.000 2.322 161 I HA 0.275 4.446 4.170 0.002 0.000 0.292 161 I C 1.107 177.288 176.117 0.107 0.000 1.060 161 I CA 0.149 61.521 61.300 0.120 0.000 1.309 161 I CB 1.083 39.214 38.000 0.219 0.000 1.415 161 I HN 0.141 nan 8.210 nan 0.000 0.492 162 K N 5.177 125.616 120.400 0.065 0.000 2.380 162 K HA 0.264 4.585 4.320 0.002 0.000 0.198 162 K C 0.157 176.753 176.600 -0.005 0.000 1.070 162 K CA 0.145 56.448 56.287 0.027 0.000 1.040 162 K CB 0.744 33.248 32.500 0.007 0.000 0.903 162 K HN 0.466 nan 8.250 nan 0.000 0.549 163 R N 0.230 120.734 120.500 0.006 0.000 2.686 163 R HA 0.296 4.637 4.340 0.002 0.000 0.283 163 R C 0.122 176.404 176.300 -0.030 0.000 0.978 163 R CA -0.601 55.473 56.100 -0.043 0.000 0.897 163 R CB 1.499 31.785 30.300 -0.024 0.000 1.192 163 R HN -0.138 nan 8.270 nan 0.000 0.457 164 K N 1.361 121.667 120.400 -0.157 0.000 2.209 164 K HA -0.189 4.133 4.320 0.002 0.000 0.204 164 K C 0.879 177.521 176.600 0.070 0.000 1.048 164 K CA 1.544 57.748 56.287 -0.139 0.000 0.940 164 K CB 0.186 32.466 32.500 -0.366 0.000 0.729 164 K HN 0.493 nan 8.250 nan 0.000 0.451 165 E N 1.115 121.333 120.200 0.029 0.000 2.130 165 E HA -0.189 4.162 4.350 0.002 0.000 0.196 165 E C 1.234 177.885 176.600 0.085 0.000 0.998 165 E CA 1.408 57.839 56.400 0.051 0.000 0.806 165 E CB -0.072 29.643 29.700 0.024 0.000 0.738 165 E HN 0.266 nan 8.360 nan 0.000 0.459 166 D N -0.108 120.351 120.400 0.100 0.000 2.355 166 D HA -0.015 4.627 4.640 0.002 0.000 0.218 166 D C 0.176 176.566 176.300 0.149 0.000 1.004 166 D CA -0.006 54.058 54.000 0.106 0.000 0.880 166 D CB -0.078 40.775 40.800 0.088 0.000 0.911 166 D HN 0.107 nan 8.370 nan 0.000 0.528 167 L N 1.693 123.048 121.223 0.219 0.000 2.597 167 L HA -0.002 4.339 4.340 0.002 0.000 0.271 167 L C 0.322 177.294 176.870 0.170 0.000 1.157 167 L CA 0.492 55.483 54.840 0.252 0.000 0.928 167 L CB 0.020 42.308 42.059 0.382 0.000 1.216 167 L HN -0.304 nan 8.230 nan 0.000 0.481 168 K N 5.771 126.257 120.400 0.142 0.000 2.347 168 K HA 0.158 4.479 4.320 0.002 0.000 0.262 168 K C -0.186 176.476 176.600 0.104 0.000 1.052 168 K CA -0.487 55.863 56.287 0.104 0.000 0.946 168 K CB 0.152 32.703 32.500 0.086 0.000 1.220 168 K HN 0.775 nan 8.250 nan 0.000 0.450 169 N N 4.054 122.804 118.700 0.085 0.000 2.631 169 N HA -0.231 4.510 4.740 0.002 0.000 0.303 169 N C -0.612 175.007 175.510 0.182 0.000 1.241 169 N CA 0.409 53.505 53.050 0.077 0.000 0.725 169 N CB -0.477 38.001 38.487 -0.015 0.000 0.989 169 N HN 0.518 nan 8.380 nan 0.000 0.548 170 I N -1.008 119.668 120.570 0.177 0.000 3.294 170 I HA 0.480 4.651 4.170 0.002 0.000 0.311 170 I C -0.651 175.516 176.117 0.083 0.000 1.111 170 I CA -1.132 60.266 61.300 0.162 0.000 0.976 170 I CB 1.877 39.933 38.000 0.093 0.000 1.260 170 I HN 0.137 nan 8.210 nan 0.000 0.474 171 Q N 1.625 121.384 119.800 -0.069 0.000 2.331 171 Q HA 0.675 5.016 4.340 0.002 0.000 0.267 171 Q C -1.482 174.420 176.000 -0.163 0.000 1.006 171 Q CA -0.554 55.175 55.803 -0.123 0.000 0.818 171 Q CB 2.830 31.429 28.738 -0.231 0.000 1.276 171 Q HN 0.502 nan 8.270 nan 0.000 0.450 172 I N 2.142 122.649 120.570 -0.105 0.000 2.418 172 I HA 0.349 4.520 4.170 0.002 0.000 0.287 172 I C -0.637 175.482 176.117 0.004 0.000 1.008 172 I CA -0.462 60.779 61.300 -0.098 0.000 1.104 172 I CB 1.916 39.842 38.000 -0.123 0.000 1.264 172 I HN 0.434 nan 8.210 nan 0.000 0.438 173 Q N 4.677 124.469 119.800 -0.013 0.000 2.331 173 Q HA 0.255 4.596 4.340 0.002 0.000 0.272 173 Q C -0.755 175.306 176.000 0.102 0.000 1.062 173 Q CA -0.806 55.013 55.803 0.026 0.000 0.806 173 Q CB 2.586 31.264 28.738 -0.099 0.000 1.312 173 Q HN 0.619 nan 8.270 nan 0.000 0.431 174 E N 2.752 123.061 120.200 0.181 0.000 2.652 174 E HA -0.168 4.183 4.350 0.002 0.000 0.255 174 E C -1.360 175.308 176.600 0.113 0.000 0.952 174 E CA 0.213 56.729 56.400 0.192 0.000 0.947 174 E CB 0.423 30.207 29.700 0.140 0.000 0.912 174 E HN 0.493 nan 8.360 nan 0.000 0.489 175 Y N 5.291 125.600 120.300 0.015 0.000 2.486 175 Y HA 0.242 4.794 4.550 0.002 0.000 0.348 175 Y C -0.970 174.959 175.900 0.048 0.000 1.000 175 Y CA -0.471 57.630 58.100 0.001 0.000 1.253 175 Y CB 0.535 38.988 38.460 -0.011 0.000 1.140 175 Y HN 0.232 nan 8.280 nan 0.000 0.526 176 V N 8.773 128.427 119.914 -0.433 0.000 2.350 176 V HA 0.188 4.309 4.120 0.002 0.000 0.276 176 V C -0.521 175.299 176.094 -0.457 0.000 1.028 176 V CA -0.884 61.248 62.300 -0.281 0.000 0.860 176 V CB 1.020 32.826 31.823 -0.030 0.000 0.990 176 V HN 0.618 nan 8.190 nan 0.000 0.453 177 L N 5.663 126.694 121.223 -0.321 0.000 2.257 177 L HA 0.902 5.244 4.340 0.002 0.000 0.290 177 L C 0.367 177.220 176.870 -0.028 0.000 1.044 177 L CA 0.719 55.459 54.840 -0.166 0.000 0.810 177 L CB 0.569 42.646 42.059 0.030 0.000 1.193 177 L HN 0.775 nan 8.230 nan 0.000 0.425 178 G N 3.308 112.114 108.800 0.010 0.000 2.559 178 G HA2 0.509 4.470 3.960 0.002 0.000 0.291 178 G HA3 0.509 4.470 3.960 0.002 0.000 0.291 178 G C -1.437 173.513 174.900 0.084 0.000 1.424 178 G CA -0.185 44.945 45.100 0.050 0.000 0.786 178 G HN 0.736 nan 8.290 nan 0.000 0.485 179 V N -1.057 118.924 119.914 0.112 0.000 2.530 179 V HA 0.603 4.724 4.120 0.002 0.000 0.282 179 V C -2.345 173.820 176.094 0.117 0.000 1.048 179 V CA -2.059 60.315 62.300 0.124 0.000 0.997 179 V CB 0.944 32.838 31.823 0.118 0.000 0.987 179 V HN 0.468 nan 8.190 nan 0.000 0.477 180 P HA 0.316 nan 4.420 nan 0.000 0.265 180 P C -0.704 176.648 177.300 0.088 0.000 1.193 180 P CA 0.155 63.304 63.100 0.081 0.000 0.765 180 P CB 0.858 32.720 31.700 0.269 0.000 0.823 181 V N 4.961 124.818 119.914 -0.095 0.000 2.711 181 V HA 0.278 4.400 4.120 0.002 0.000 0.304 181 V C -1.259 174.737 176.094 -0.163 0.000 1.097 181 V CA -0.406 61.904 62.300 0.016 0.000 0.906 181 V CB 1.687 33.595 31.823 0.143 0.000 1.015 181 V HN 0.346 nan 8.190 nan 0.000 0.427 182 Y N 5.330 125.653 120.300 0.040 0.000 2.805 182 Y HA 0.468 5.020 4.550 0.002 0.000 0.339 182 Y C -2.531 173.234 175.900 -0.225 0.000 1.012 182 Y CA -2.907 55.217 58.100 0.040 0.000 1.262 182 Y CB 1.525 40.082 38.460 0.163 0.000 1.100 182 Y HN 0.433 nan 8.280 nan 0.000 0.559 183 P HA 0.124 nan 4.420 nan 0.000 0.271 183 P C -0.933 176.061 177.300 -0.510 0.000 1.216 183 P CA 0.014 62.793 63.100 -0.535 0.000 0.771 183 P CB 0.408 31.743 31.700 -0.609 0.000 0.864 184 H N 1.733 120.537 119.070 -0.443 0.000 2.504 184 H HA 0.415 4.973 4.556 0.002 0.000 0.322 184 H C -0.440 174.603 175.328 -0.475 0.000 1.055 184 H CA -0.521 55.339 56.048 -0.314 0.000 1.231 184 H CB 0.523 30.227 29.762 -0.097 0.000 1.417 184 H HN 0.409 nan 8.280 nan 0.000 0.472 185 Y N 1.471 121.623 120.300 -0.247 0.000 2.567 185 Y HA 0.400 4.951 4.550 0.002 0.000 0.333 185 Y C -0.654 175.190 175.900 -0.094 0.000 1.106 185 Y CA -1.204 56.679 58.100 -0.361 0.000 1.157 185 Y CB 1.529 39.378 38.460 -1.018 0.000 1.277 185 Y HN 0.526 nan 8.280 nan 0.000 0.490 186 F N 1.680 121.707 119.950 0.128 0.000 2.585 186 F HA 0.393 4.921 4.527 0.002 0.000 0.319 186 F C -1.839 174.177 175.800 0.359 0.000 1.165 186 F CA -1.128 57.017 58.000 0.243 0.000 0.949 186 F CB 0.885 39.992 39.000 0.179 0.000 1.218 186 F HN 0.450 nan 8.300 nan 0.000 0.453 187 Y N 4.924 125.191 120.300 -0.055 0.000 2.335 187 Y HA 0.457 5.008 4.550 0.002 0.000 0.339 187 Y C -0.241 175.619 175.900 -0.067 0.000 0.987 187 Y CA -0.336 57.814 58.100 0.085 0.000 1.140 187 Y CB 1.325 39.904 38.460 0.198 0.000 1.173 187 Y HN 0.522 nan 8.280 nan 0.000 0.486 188 S N 6.028 121.520 115.700 -0.346 0.000 2.430 188 S HA 0.189 4.660 4.470 0.002 0.000 0.289 188 S C 1.080 175.482 174.600 -0.330 0.000 1.143 188 S CA -0.573 57.593 58.200 -0.058 0.000 1.067 188 S CB 0.613 63.901 63.200 0.147 0.000 0.964 188 S HN 0.968 nan 8.310 nan 0.000 0.485 189 K N 3.872 124.227 120.400 -0.074 0.000 2.062 189 K HA -0.018 4.303 4.320 0.002 0.000 0.205 189 K C 1.698 178.237 176.600 -0.101 0.000 1.051 189 K CA 1.192 57.414 56.287 -0.109 0.000 0.941 189 K CB -0.169 32.096 32.500 -0.392 0.000 0.719 189 K HN 0.600 nan 8.250 nan 0.000 0.440 190 V N 1.257 121.145 119.914 -0.043 0.000 2.282 190 V HA -0.258 3.864 4.120 0.002 0.000 0.249 190 V C 2.075 178.159 176.094 -0.016 0.000 1.057 190 V CA 1.954 64.248 62.300 -0.011 0.000 1.032 190 V CB -0.392 31.462 31.823 0.051 0.000 0.645 190 V HN 0.319 nan 8.190 nan 0.000 0.447 191 R N -0.773 119.711 120.500 -0.026 0.000 2.312 191 R HA 0.109 4.451 4.340 0.002 0.000 0.205 191 R C 0.022 176.282 176.300 -0.067 0.000 0.904 191 R CA -0.096 55.986 56.100 -0.030 0.000 1.052 191 R CB 0.283 30.580 30.300 -0.005 0.000 1.014 191 R HN 0.380 nan 8.270 nan 0.000 0.503 192 E N 1.602 121.724 120.200 -0.131 0.000 2.222 192 E HA -0.234 4.117 4.350 0.002 0.000 0.189 192 E C -0.786 175.729 176.600 -0.142 0.000 1.415 192 E CA 1.053 57.388 56.400 -0.109 0.000 0.689 192 E CB -1.295 28.440 29.700 0.058 0.000 1.107 192 E HN 0.502 nan 8.360 nan 0.000 0.350 193 E N 0.188 120.114 120.200 -0.456 0.000 2.304 193 E HA 0.397 4.749 4.350 0.002 0.000 0.277 193 E C -1.184 175.320 176.600 -0.159 0.000 0.898 193 E CA -0.815 55.489 56.400 -0.159 0.000 0.764 193 E CB 1.455 31.122 29.700 -0.056 0.000 1.216 193 E HN 0.097 nan 8.360 nan 0.000 0.419 194 L N 3.100 124.435 121.223 0.188 0.000 2.307 194 L HA 0.439 4.780 4.340 0.002 0.000 0.282 194 L C -0.792 176.229 176.870 0.251 0.000 1.051 194 L CA 0.216 55.265 54.840 0.350 0.000 0.804 194 L CB 1.179 43.505 42.059 0.444 0.000 1.197 194 L HN 0.524 nan 8.230 nan 0.000 0.431 195 E N 3.425 123.800 120.200 0.292 0.000 2.256 195 E HA 0.395 4.747 4.350 0.002 0.000 0.267 195 E C -1.565 175.146 176.600 0.186 0.000 0.892 195 E CA -1.056 55.474 56.400 0.216 0.000 0.775 195 E CB 2.453 32.288 29.700 0.226 0.000 1.207 195 E HN 0.452 nan 8.360 nan 0.000 0.420 196 L N 3.135 124.391 121.223 0.056 0.000 2.260 196 L HA 0.184 4.525 4.340 0.002 0.000 0.289 196 L C 0.360 177.162 176.870 -0.114 0.000 1.057 196 L CA 0.131 54.889 54.840 -0.136 0.000 0.811 196 L CB 0.687 42.559 42.059 -0.312 0.000 1.184 196 L HN 0.701 nan 8.230 nan 0.000 0.429 197 M N 2.091 121.622 119.600 -0.115 0.000 2.447 197 M HA 0.236 4.717 4.480 0.002 0.000 0.266 197 M C 0.421 176.645 176.300 -0.128 0.000 1.120 197 M CA 0.666 55.937 55.300 -0.047 0.000 1.166 197 M CB -0.914 31.704 32.600 0.031 0.000 1.349 197 M HN 0.797 nan 8.290 nan 0.000 0.463 198 S N -0.791 114.766 115.700 -0.238 0.000 2.688 198 S HA 0.634 5.105 4.470 0.002 0.000 0.269 198 S C -1.002 173.285 174.600 -0.523 0.000 1.060 198 S CA -1.178 56.801 58.200 -0.369 0.000 0.844 198 S CB 1.275 64.150 63.200 -0.541 0.000 1.095 198 S HN 0.169 nan 8.310 nan 0.000 0.466 199 I N 1.547 121.853 120.570 -0.440 0.000 2.686 199 I HA 0.606 4.778 4.170 0.002 0.000 0.295 199 I C -1.313 174.775 176.117 -0.047 0.000 1.114 199 I CA -0.518 60.502 61.300 -0.467 0.000 1.038 199 I CB 2.145 39.983 38.000 -0.270 0.000 1.238 199 I HN 0.938 nan 8.210 nan 0.000 0.420 200 D N 4.129 124.535 120.400 0.011 0.000 2.592 200 D HA 0.452 5.093 4.640 0.002 0.000 0.263 200 D C -1.065 175.400 176.300 0.275 0.000 1.132 200 D CA -0.870 53.287 54.000 0.262 0.000 0.996 200 D CB 2.610 43.642 40.800 0.386 0.000 1.442 200 D HN 0.390 nan 8.370 nan 0.000 0.486 201 R N 0.943 121.574 120.500 0.220 0.000 2.371 201 R HA 0.351 4.692 4.340 0.002 0.000 0.312 201 R C -0.733 175.646 176.300 0.131 0.000 0.980 201 R CA -0.647 55.612 56.100 0.265 0.000 0.867 201 R CB 0.836 31.251 30.300 0.192 0.000 1.163 201 R HN 0.446 nan 8.270 nan 0.000 0.492 202 R N 3.164 123.644 120.500 -0.034 0.000 2.590 202 R HA 0.068 4.409 4.340 0.002 0.000 0.274 202 R C -1.097 175.296 176.300 0.155 0.000 1.061 202 R CA -0.028 55.997 56.100 -0.126 0.000 1.081 202 R CB 0.426 30.414 30.300 -0.519 0.000 0.984 202 R HN 0.623 nan 8.270 nan 0.000 0.448 203 Y N 3.292 123.585 120.300 -0.012 0.000 2.342 203 Y HA 0.299 4.850 4.550 0.002 0.000 0.338 203 Y C -1.031 174.884 175.900 0.024 0.000 0.965 203 Y CA -0.919 57.193 58.100 0.020 0.000 1.159 203 Y CB 1.025 39.484 38.460 -0.001 0.000 1.157 203 Y HN 0.626 nan 8.280 nan 0.000 0.486 204 E N 2.558 122.720 120.200 -0.063 0.000 2.288 204 E HA 0.521 4.873 4.350 0.002 0.000 0.268 204 E C -1.279 175.196 176.600 -0.209 0.000 0.885 204 E CA -1.016 55.331 56.400 -0.089 0.000 0.767 204 E CB 2.184 31.935 29.700 0.085 0.000 1.220 204 E HN 0.404 nan 8.360 nan 0.000 0.427 205 S N 1.107 116.690 115.700 -0.194 0.000 2.502 205 S HA 0.205 4.676 4.470 0.002 0.000 0.304 205 S C -0.014 174.472 174.600 -0.190 0.000 1.097 205 S CA -0.752 57.323 58.200 -0.209 0.000 1.045 205 S CB 0.492 63.571 63.200 -0.202 0.000 1.019 205 S HN 0.630 nan 8.310 nan 0.000 0.481 206 N N 4.195 122.762 118.700 -0.222 0.000 2.280 206 N HA -0.021 4.721 4.740 0.002 0.000 0.192 206 N C 1.327 176.714 175.510 -0.204 0.000 1.109 206 N CA 0.164 53.096 53.050 -0.196 0.000 0.855 206 N CB -0.159 38.232 38.487 -0.160 0.000 0.974 206 N HN 0.333 nan 8.380 nan 0.000 0.482 207 V N 0.850 120.595 119.914 -0.282 0.000 2.380 207 V HA -0.222 3.900 4.120 0.002 0.000 0.251 207 V C 0.832 176.881 176.094 -0.074 0.000 1.063 207 V CA 2.148 64.307 62.300 -0.236 0.000 1.055 207 V CB -0.367 31.241 31.823 -0.359 0.000 0.657 207 V HN 0.227 nan 8.190 nan 0.000 0.455 208 D N -0.591 119.774 120.400 -0.058 0.000 2.340 208 D HA 0.174 4.815 4.640 0.002 0.000 0.220 208 D C 1.684 177.995 176.300 0.019 0.000 1.039 208 D CA 0.992 55.011 54.000 0.031 0.000 0.866 208 D CB 0.534 41.404 40.800 0.117 0.000 0.913 208 D HN 0.586 nan 8.370 nan 0.000 0.523 209 A N 0.517 123.309 122.820 -0.046 0.000 2.115 209 A HA 0.076 4.397 4.320 0.002 0.000 0.211 209 A C 2.100 179.668 177.584 -0.026 0.000 1.169 209 A CA -0.091 51.925 52.037 -0.036 0.000 0.787 209 A CB -0.319 18.635 19.000 -0.076 0.000 0.858 209 A HN 0.297 nan 8.150 nan 0.000 0.474 210 I N -2.459 118.090 120.570 -0.034 0.000 2.493 210 I HA 0.037 4.209 4.170 0.002 0.000 0.254 210 I C 1.949 178.067 176.117 0.002 0.000 1.160 210 I CA 1.349 62.634 61.300 -0.025 0.000 1.445 210 I CB -0.608 37.371 38.000 -0.034 0.000 1.086 210 I HN 0.086 nan 8.210 nan 0.000 0.433 211 G N 1.162 109.974 108.800 0.020 0.000 2.498 211 G HA2 -0.162 3.800 3.960 0.002 0.000 0.219 211 G HA3 -0.162 3.800 3.960 0.002 0.000 0.219 211 G C 1.761 176.679 174.900 0.029 0.000 1.119 211 G CA 0.282 45.403 45.100 0.035 0.000 0.766 211 G HN 0.433 nan 8.290 nan 0.000 0.552 212 R N -0.630 119.883 120.500 0.020 0.000 2.297 212 R HA 0.255 4.596 4.340 0.002 0.000 0.197 212 R C 0.192 176.496 176.300 0.007 0.000 0.943 212 R CA -0.079 56.030 56.100 0.016 0.000 1.038 212 R CB 0.169 30.478 30.300 0.014 0.000 0.957 212 R HN 0.325 nan 8.270 nan 0.000 0.484 213 I N 2.516 123.088 120.570 0.003 0.000 2.315 213 I HA 0.228 4.399 4.170 0.002 0.000 0.291 213 I C -2.182 173.943 176.117 0.015 0.000 1.006 213 I CA -2.610 58.690 61.300 -0.001 0.000 1.265 213 I CB 1.238 39.228 38.000 -0.017 0.000 1.387 213 I HN -0.300 nan 8.210 nan 0.000 0.475 214 P HA -0.021 nan 4.420 nan 0.000 0.265 214 P C 0.600 177.921 177.300 0.035 0.000 1.187 214 P CA 0.058 63.174 63.100 0.027 0.000 0.766 214 P CB 0.864 32.581 31.700 0.028 0.000 0.820 215 A N 4.337 127.178 122.820 0.036 0.000 1.927 215 A HA -0.282 4.039 4.320 0.002 0.000 0.220 215 A C 2.097 179.709 177.584 0.047 0.000 1.185 215 A CA 1.787 53.847 52.037 0.040 0.000 0.639 215 A CB -1.026 17.995 19.000 0.036 0.000 0.820 215 A HN 0.566 nan 8.150 nan 0.000 0.451 216 K N -0.718 119.708 120.400 0.045 0.000 2.063 216 K HA -0.194 4.127 4.320 0.002 0.000 0.208 216 K C 1.358 178.002 176.600 0.073 0.000 1.048 216 K CA 1.741 58.057 56.287 0.049 0.000 0.928 216 K CB -0.233 32.291 32.500 0.040 0.000 0.713 216 K HN 0.516 nan 8.250 nan 0.000 0.442 217 D N 0.326 120.777 120.400 0.085 0.000 2.183 217 D HA -0.128 4.513 4.640 0.002 0.000 0.203 217 D C 1.932 178.345 176.300 0.189 0.000 0.969 217 D CA 0.905 54.987 54.000 0.138 0.000 0.842 217 D CB 0.011 40.867 40.800 0.093 0.000 0.957 217 D HN 0.345 nan 8.370 nan 0.000 0.484 218 Q N 0.168 120.038 119.800 0.116 0.000 2.124 218 Q HA -0.052 4.289 4.340 0.002 0.000 0.202 218 Q C 2.400 178.487 176.000 0.145 0.000 0.977 218 Q CA 0.675 56.547 55.803 0.115 0.000 0.850 218 Q CB 0.023 28.800 28.738 0.064 0.000 0.901 218 Q HN 0.320 nan 8.270 nan 0.000 0.429 219 L N 0.216 121.504 121.223 0.108 0.000 2.240 219 L HA -0.112 4.229 4.340 0.002 0.000 0.211 219 L C 1.930 178.831 176.870 0.052 0.000 1.106 219 L CA 0.720 55.604 54.840 0.073 0.000 0.793 219 L CB -0.152 41.934 42.059 0.045 0.000 0.927 219 L HN 0.196 nan 8.230 nan 0.000 0.446 220 E N -0.426 119.812 120.200 0.063 0.000 2.338 220 E HA -0.057 4.295 4.350 0.002 0.000 0.197 220 E C -0.241 176.166 176.600 -0.322 0.000 1.007 220 E CA 0.585 56.917 56.400 -0.114 0.000 0.849 220 E CB 0.232 29.851 29.700 -0.135 0.000 0.774 220 E HN 0.252 nan 8.360 nan 0.000 0.506 221 F N -0.174 119.779 119.950 0.004 0.000 2.546 221 F HA 0.226 4.754 4.527 0.002 0.000 0.320 221 F C -0.034 175.770 175.800 0.006 0.000 1.076 221 F CA -1.202 56.800 58.000 0.003 0.000 0.928 221 F CB 1.508 40.508 39.000 -0.001 0.000 1.189 221 F HN -0.323 nan 8.300 nan 0.000 0.465 222 D N 4.069 124.575 120.400 0.177 0.000 2.422 222 D HA 0.227 4.869 4.640 0.002 0.000 0.227 222 D C -0.496 175.876 176.300 0.120 0.000 1.190 222 D CA -0.200 53.869 54.000 0.115 0.000 0.905 222 D CB 0.357 41.205 40.800 0.080 0.000 1.034 222 D HN 0.356 nan 8.370 nan 0.000 0.507 223 M N 0.661 120.317 119.600 0.094 0.000 2.367 223 M HA 0.497 4.979 4.480 0.002 0.000 0.339 223 M C -0.724 175.585 176.300 0.014 0.000 1.177 223 M CA -0.829 54.500 55.300 0.049 0.000 1.068 223 M CB 1.739 34.356 32.600 0.029 0.000 1.602 223 M HN -0.061 nan 8.290 nan 0.000 0.457 224 D N 3.379 123.772 120.400 -0.012 0.000 2.412 224 D HA 0.373 5.014 4.640 0.002 0.000 0.224 224 D C -0.647 175.607 176.300 -0.076 0.000 1.093 224 D CA -0.384 53.598 54.000 -0.030 0.000 0.850 224 D CB 0.729 41.515 40.800 -0.024 0.000 1.046 224 D HN 0.477 nan 8.370 nan 0.000 0.507 225 I N 3.636 124.152 120.570 -0.089 0.000 2.471 225 I HA 0.177 4.349 4.170 0.002 0.000 0.286 225 I C 0.896 176.843 176.117 -0.282 0.000 1.079 225 I CA -0.034 61.152 61.300 -0.190 0.000 1.398 225 I CB 0.181 38.092 38.000 -0.148 0.000 1.403 225 I HN 0.379 nan 8.210 nan 0.000 0.530 226 T N 3.243 117.539 114.554 -0.429 0.000 2.916 226 T HA 0.598 4.949 4.350 0.002 0.000 0.292 226 T C -0.440 173.894 174.700 -0.610 0.000 1.055 226 T CA -0.509 61.372 62.100 -0.366 0.000 1.009 226 T CB 1.761 70.528 68.868 -0.168 0.000 1.118 226 T HN 0.352 nan 8.240 nan 0.000 0.497 227 Y N -0.262 120.004 120.300 -0.057 0.000 2.666 227 Y HA 0.316 4.867 4.550 0.002 0.000 0.264 227 Y C 0.828 176.716 175.900 -0.020 0.000 1.054 227 Y CA -0.975 57.109 58.100 -0.026 0.000 1.121 227 Y CB 0.104 38.556 38.460 -0.013 0.000 1.190 227 Y HN 0.643 nan 8.280 nan 0.000 0.587 228 T N 1.452 116.026 114.554 0.034 0.000 2.902 228 T HA 0.127 4.478 4.350 0.002 0.000 0.301 228 T C 0.487 175.193 174.700 0.011 0.000 1.012 228 T CA -0.052 62.060 62.100 0.019 0.000 1.151 228 T CB 0.862 69.718 68.868 -0.020 0.000 0.946 228 T HN -0.042 nan 8.240 nan 0.000 0.542 229 V N 5.686 125.621 119.914 0.035 0.000 2.479 229 V HA 0.059 4.181 4.120 0.002 0.000 0.281 229 V C 0.927 177.018 176.094 -0.004 0.000 1.031 229 V CA -0.013 62.302 62.300 0.026 0.000 1.038 229 V CB 0.364 32.216 31.823 0.048 0.000 0.981 229 V HN 0.795 nan 8.190 nan 0.000 0.478 230 I N 2.941 123.492 120.570 -0.031 0.000 3.300 230 I HA 0.403 4.574 4.170 0.002 0.000 0.279 230 I C 1.141 177.274 176.117 0.028 0.000 1.172 230 I CA 1.186 62.462 61.300 -0.041 0.000 1.431 230 I CB -0.164 37.738 38.000 -0.163 0.000 1.240 230 I HN 0.740 nan 8.210 nan 0.000 0.453 231 G N 0.609 109.466 108.800 0.095 0.000 2.578 231 G HA2 0.391 4.352 3.960 0.002 0.000 0.302 231 G HA3 0.391 4.352 3.960 0.002 0.000 0.302 231 G C -1.454 173.506 174.900 0.099 0.000 1.243 231 G CA -0.464 44.701 45.100 0.109 0.000 0.843 231 G HN 0.074 nan 8.290 nan 0.000 0.486 232 N N -0.590 118.133 118.700 0.037 0.000 2.308 232 N HA 0.497 5.238 4.740 0.002 0.000 0.283 232 N C -1.621 173.849 175.510 -0.066 0.000 1.105 232 N CA -0.369 52.673 53.050 -0.013 0.000 0.840 232 N CB 2.783 41.238 38.487 -0.053 0.000 1.633 232 N HN 0.381 nan 8.380 nan 0.000 0.476 233 I N 2.097 122.640 120.570 -0.044 0.000 2.465 233 I HA 0.351 4.522 4.170 0.002 0.000 0.291 233 I C -2.281 173.846 176.117 0.017 0.000 1.014 233 I CA -2.085 59.171 61.300 -0.073 0.000 1.093 233 I CB 2.695 40.629 38.000 -0.111 0.000 1.267 233 I HN 0.175 nan 8.210 nan 0.000 0.431 234 P HA 0.343 nan 4.420 nan 0.000 0.275 234 P C -0.988 176.411 177.300 0.165 0.000 1.227 234 P CA -0.025 63.182 63.100 0.178 0.000 0.781 234 P CB 1.084 32.866 31.700 0.137 0.000 0.906 235 I N 0.383 121.079 120.570 0.210 0.000 3.074 235 I HA 0.765 4.937 4.170 0.002 0.000 0.310 235 I C -0.679 175.512 176.117 0.124 0.000 1.153 235 I CA -1.551 59.822 61.300 0.120 0.000 0.993 235 I CB 2.410 40.461 38.000 0.084 0.000 1.237 235 I HN 0.163 nan 8.210 nan 0.000 0.443 236 V N 1.326 121.281 119.914 0.068 0.000 2.960 236 V HA 0.624 4.745 4.120 0.002 0.000 0.315 236 V C -0.414 175.705 176.094 0.043 0.000 1.087 236 V CA -0.868 61.493 62.300 0.100 0.000 0.982 236 V CB 1.742 33.543 31.823 -0.037 0.000 1.039 236 V HN 0.808 nan 8.190 nan 0.000 0.437 237 L N 1.996 123.259 121.223 0.067 0.000 2.421 237 L HA 0.543 4.884 4.340 0.002 0.000 0.263 237 L C 0.915 177.739 176.870 -0.077 0.000 1.122 237 L CA -0.712 54.074 54.840 -0.090 0.000 0.804 237 L CB 1.031 42.974 42.059 -0.193 0.000 1.150 237 L HN 0.828 nan 8.230 nan 0.000 0.457 238 R N 1.303 121.710 120.500 -0.155 0.000 2.537 238 R HA -0.113 4.228 4.340 0.002 0.000 0.281 238 R C 1.103 177.346 176.300 -0.095 0.000 0.988 238 R CA 0.321 56.346 56.100 -0.124 0.000 1.077 238 R CB 0.438 30.639 30.300 -0.166 0.000 0.932 238 R HN 0.697 nan 8.270 nan 0.000 0.409 239 E N 2.058 122.229 120.200 -0.048 0.000 2.110 239 E HA -0.196 4.155 4.350 0.002 0.000 0.193 239 E C 1.222 177.807 176.600 -0.024 0.000 0.988 239 E CA 1.714 58.105 56.400 -0.015 0.000 0.804 239 E CB 0.080 29.777 29.700 -0.004 0.000 0.745 239 E HN 0.800 nan 8.360 nan 0.000 0.458 240 S N -0.133 115.546 115.700 -0.035 0.000 2.595 240 S HA -0.038 4.433 4.470 0.002 0.000 0.235 240 S C 1.673 176.256 174.600 -0.027 0.000 0.974 240 S CA 0.403 58.589 58.200 -0.024 0.000 0.942 240 S CB -0.181 63.007 63.200 -0.019 0.000 0.766 240 S HN 0.304 nan 8.310 nan 0.000 0.536 241 L N -0.008 121.174 121.223 -0.069 0.000 2.554 241 L HA 0.300 4.642 4.340 0.002 0.000 0.225 241 L C 2.021 178.871 176.870 -0.034 0.000 1.104 241 L CA 0.092 54.891 54.840 -0.068 0.000 0.866 241 L CB -0.343 41.553 42.059 -0.271 0.000 1.047 241 L HN 0.284 nan 8.230 nan 0.000 0.468 242 L N -0.816 120.378 121.223 -0.048 0.000 2.056 242 L HA -0.201 4.141 4.340 0.002 0.000 0.207 242 L C 2.606 179.471 176.870 -0.008 0.000 1.078 242 L CA 0.998 55.805 54.840 -0.056 0.000 0.749 242 L CB -0.339 41.694 42.059 -0.043 0.000 0.901 242 L HN 0.304 nan 8.230 nan 0.000 0.433 243 M N 0.195 119.805 119.600 0.016 0.000 2.080 243 M HA -0.242 4.239 4.480 0.002 0.000 0.260 243 M C 1.779 178.114 176.300 0.058 0.000 1.068 243 M CA 1.855 57.177 55.300 0.037 0.000 1.109 243 M CB -0.503 32.117 32.600 0.034 0.000 1.342 243 M HN 0.141 nan 8.290 nan 0.000 0.405 244 D N -1.012 119.430 120.400 0.070 0.000 2.178 244 D HA -0.103 4.538 4.640 0.002 0.000 0.202 244 D C 2.133 178.508 176.300 0.124 0.000 0.974 244 D CA 1.188 55.245 54.000 0.095 0.000 0.841 244 D CB -0.258 40.609 40.800 0.113 0.000 0.953 244 D HN 0.248 nan 8.370 nan 0.000 0.478 245 V N 1.230 121.207 119.914 0.104 0.000 2.343 245 V HA -0.201 3.921 4.120 0.002 0.000 0.247 245 V C 2.479 178.706 176.094 0.222 0.000 1.051 245 V CA 1.087 63.447 62.300 0.101 0.000 1.036 245 V CB -0.226 31.546 31.823 -0.084 0.000 0.654 245 V HN 0.163 nan 8.190 nan 0.000 0.451 246 I N -0.425 120.242 120.570 0.161 0.000 2.286 246 I HA -0.186 3.985 4.170 0.002 0.000 0.245 246 I C 2.494 178.699 176.117 0.148 0.000 1.104 246 I CA 1.373 62.800 61.300 0.213 0.000 1.397 246 I CB -0.345 37.729 38.000 0.124 0.000 1.072 246 I HN 0.336 nan 8.210 nan 0.000 0.417 247 E N 1.001 121.263 120.200 0.103 0.000 2.110 247 E HA -0.227 4.124 4.350 0.002 0.000 0.193 247 E C 2.335 178.966 176.600 0.051 0.000 0.988 247 E CA 1.223 57.665 56.400 0.070 0.000 0.804 247 E CB -0.179 29.556 29.700 0.058 0.000 0.745 247 E HN 0.514 nan 8.360 nan 0.000 0.458 248 A N 1.163 124.030 122.820 0.078 0.000 1.908 248 A HA -0.148 4.174 4.320 0.002 0.000 0.218 248 A C 2.424 179.984 177.584 -0.039 0.000 1.181 248 A CA 1.827 53.896 52.037 0.053 0.000 0.627 248 A CB -1.166 17.930 19.000 0.161 0.000 0.818 248 A HN 0.379 nan 8.150 nan 0.000 0.445 249 G N -0.580 108.148 108.800 -0.119 0.000 2.418 249 G HA2 -0.186 3.775 3.960 0.002 0.000 0.217 249 G HA3 -0.186 3.775 3.960 0.002 0.000 0.217 249 G C 1.398 176.249 174.900 -0.081 0.000 1.158 249 G CA 0.924 45.823 45.100 -0.336 0.000 0.771 249 G HN 0.506 nan 8.290 nan 0.000 0.545 250 E N 0.731 120.924 120.200 -0.012 0.000 2.058 250 E HA -0.124 4.227 4.350 0.002 0.000 0.194 250 E C 2.699 179.266 176.600 -0.054 0.000 0.997 250 E CA 0.779 57.180 56.400 0.002 0.000 0.801 250 E CB -0.274 29.452 29.700 0.042 0.000 0.746 250 E HN 0.414 nan 8.360 nan 0.000 0.450 251 R N 0.405 120.878 120.500 -0.045 0.000 2.092 251 R HA -0.066 4.275 4.340 0.002 0.000 0.231 251 R C 2.563 178.825 176.300 -0.064 0.000 1.119 251 R CA 0.932 57.003 56.100 -0.047 0.000 0.970 251 R CB -0.426 29.856 30.300 -0.030 0.000 0.864 251 R HN 0.021 nan 8.270 nan 0.000 0.440 252 V N 0.689 120.534 119.914 -0.116 0.000 2.287 252 V HA -0.237 3.884 4.120 0.002 0.000 0.248 252 V C 2.384 178.429 176.094 -0.082 0.000 1.053 252 V CA 1.701 63.905 62.300 -0.161 0.000 1.027 252 V CB -0.317 31.270 31.823 -0.394 0.000 0.646 252 V HN 0.124 nan 8.190 nan 0.000 0.447 253 V N -0.294 119.470 119.914 -0.248 0.000 2.295 253 V HA -0.265 3.856 4.120 0.002 0.000 0.246 253 V C 2.487 178.430 176.094 -0.252 0.000 1.049 253 V CA 2.271 64.365 62.300 -0.343 0.000 1.024 253 V CB -0.667 30.838 31.823 -0.530 0.000 0.648 253 V HN 0.477 nan 8.190 nan 0.000 0.447 254 K N 0.957 121.248 120.400 -0.182 0.000 2.063 254 K HA -0.130 4.191 4.320 0.002 0.000 0.208 254 K C 2.066 178.590 176.600 -0.127 0.000 1.048 254 K CA 1.876 58.082 56.287 -0.136 0.000 0.928 254 K CB -0.855 31.594 32.500 -0.085 0.000 0.713 254 K HN 0.412 nan 8.250 nan 0.000 0.442 255 A N 0.240 123.009 122.820 -0.084 0.000 1.933 255 A HA -0.032 4.289 4.320 0.002 0.000 0.218 255 A C 2.322 179.730 177.584 -0.294 0.000 1.175 255 A CA 1.948 53.920 52.037 -0.107 0.000 0.628 255 A CB -0.922 18.100 19.000 0.038 0.000 0.814 255 A HN 0.396 nan 8.150 nan 0.000 0.444 256 A N -0.269 122.370 122.820 -0.302 0.000 1.933 256 A HA -0.162 4.159 4.320 0.002 0.000 0.218 256 A C 1.872 179.189 177.584 -0.446 0.000 1.175 256 A CA 1.717 53.403 52.037 -0.586 0.000 0.628 256 A CB -0.479 18.264 19.000 -0.428 0.000 0.814 256 A HN 0.617 nan 8.150 nan 0.000 0.444 257 E N -0.257 119.774 120.200 -0.280 0.000 2.118 257 E HA -0.202 4.149 4.350 0.002 0.000 0.195 257 E C 1.929 178.407 176.600 -0.203 0.000 0.992 257 E CA 1.589 57.871 56.400 -0.197 0.000 0.804 257 E CB -0.102 29.514 29.700 -0.140 0.000 0.741 257 E HN 0.781 nan 8.360 nan 0.000 0.458 258 E N -0.205 119.859 120.200 -0.227 0.000 2.230 258 E HA -0.045 4.307 4.350 0.002 0.000 0.192 258 E C 1.894 178.333 176.600 -0.268 0.000 0.987 258 E CA 0.479 56.759 56.400 -0.200 0.000 0.841 258 E CB 0.228 29.833 29.700 -0.158 0.000 0.783 258 E HN 0.234 nan 8.360 nan 0.000 0.481 259 L N 0.007 120.960 121.223 -0.451 0.000 2.357 259 L HA 0.190 4.531 4.340 0.002 0.000 0.211 259 L C 2.067 178.531 176.870 -0.677 0.000 1.075 259 L CA 0.494 54.950 54.840 -0.640 0.000 0.830 259 L CB 0.221 41.592 42.059 -1.146 0.000 0.996 259 L HN 0.203 nan 8.230 nan 0.000 0.467 260 M N -3.145 116.054 119.600 -0.669 0.000 2.541 260 M HA 0.473 4.954 4.480 0.002 0.000 0.429 260 M C 0.717 176.833 176.300 -0.307 0.000 1.133 260 M CA 0.470 55.436 55.300 -0.557 0.000 0.902 260 M CB 1.238 33.234 32.600 -1.006 0.000 1.712 260 M HN 0.009 nan 8.290 nan 0.000 0.577 261 G N 0.686 109.350 108.800 -0.227 0.000 2.136 261 G HA2 0.135 4.096 3.960 0.002 0.000 0.242 261 G HA3 0.135 4.096 3.960 0.002 0.000 0.242 261 G C 0.539 175.434 174.900 -0.008 0.000 0.989 261 G CA 0.085 45.131 45.100 -0.090 0.000 0.682 261 G HN 1.733 nan 8.290 nan 0.000 0.522 262 G N -1.904 106.822 108.800 -0.123 0.000 2.619 262 G HA2 0.367 4.328 3.960 0.002 0.000 0.686 262 G HA3 0.367 4.328 3.960 0.002 0.000 0.686 262 G C -0.899 173.942 174.900 -0.099 0.000 1.256 262 G CA -0.091 44.993 45.100 -0.026 0.000 0.826 262 G HN 1.782 nan 8.290 nan 0.000 0.619 263 L N 0.754 121.928 121.223 -0.083 0.000 2.381 263 L HA 0.981 5.322 4.340 0.002 0.000 0.274 263 L C -0.476 176.427 176.870 0.055 0.000 0.988 263 L CA -0.797 53.930 54.840 -0.188 0.000 0.824 263 L CB 1.293 43.198 42.059 -0.257 0.000 1.263 263 L HN 1.247 nan 8.230 nan 0.000 0.410 264 W N 4.133 125.384 121.300 -0.082 0.000 3.062 264 W HA 0.928 5.590 4.660 0.002 0.000 0.336 264 W C 0.142 176.554 176.519 -0.178 0.000 1.224 264 W CA -0.443 56.894 57.345 -0.013 0.000 1.159 264 W CB 0.390 29.855 29.460 0.007 0.000 1.454 264 W HN 1.024 nan 8.180 nan 0.000 0.569 265 G N 0.732 109.430 108.800 -0.170 0.000 2.615 265 G HA2 -0.058 3.904 3.960 0.002 0.000 0.218 265 G HA3 -0.058 3.904 3.960 0.002 0.000 0.218 265 G C -2.864 171.897 174.900 -0.231 0.000 1.339 265 G CA -0.591 44.280 45.100 -0.383 0.000 0.884 265 G HN 0.661 nan 8.290 nan 0.000 0.559 266 P HA 0.633 nan 4.420 nan 0.000 0.278 266 P C -0.612 176.917 177.300 0.382 0.000 1.238 266 P CA 0.010 63.300 63.100 0.316 0.000 0.794 266 P CB 0.702 32.618 31.700 0.360 0.000 0.955 267 F N 0.061 120.141 119.950 0.217 0.000 2.711 267 F HA 0.707 5.235 4.527 0.002 0.000 0.313 267 F C -1.798 174.201 175.800 0.332 0.000 1.141 267 F CA -1.121 56.998 58.000 0.199 0.000 0.941 267 F CB 0.786 39.843 39.000 0.095 0.000 1.349 267 F HN 0.536 nan 8.300 nan 0.000 0.464 268 C N 2.497 122.045 119.300 0.414 0.000 2.686 268 C HA 0.776 5.237 4.460 0.002 0.000 0.318 268 C C -1.311 173.912 174.990 0.389 0.000 1.160 268 C CA -0.762 58.481 59.018 0.376 0.000 1.396 268 C CB 1.091 29.050 27.740 0.365 0.000 1.924 268 C HN 0.921 nan 8.230 nan 0.000 0.471 269 L N 5.138 126.613 121.223 0.421 0.000 2.272 269 L HA 0.489 4.830 4.340 0.002 0.000 0.289 269 L C 0.016 177.022 176.870 0.226 0.000 1.032 269 L CA 0.039 55.052 54.840 0.288 0.000 0.810 269 L CB 1.119 43.394 42.059 0.359 0.000 1.205 269 L HN 0.668 nan 8.230 nan 0.000 0.422 270 E N 3.088 123.335 120.200 0.079 0.000 2.109 270 E HA 0.605 4.957 4.350 0.002 0.000 0.278 270 E C 0.050 176.454 176.600 -0.328 0.000 0.954 270 E CA -0.383 55.978 56.400 -0.065 0.000 0.779 270 E CB 2.035 31.839 29.700 0.173 0.000 1.093 270 E HN 0.784 nan 8.360 nan 0.000 0.401 271 G N 1.287 109.785 108.800 -0.502 0.000 2.753 271 G HA2 0.564 4.525 3.960 0.002 0.000 0.303 271 G HA3 0.564 4.525 3.960 0.002 0.000 0.303 271 G C -1.025 173.520 174.900 -0.593 0.000 1.242 271 G CA -0.298 44.309 45.100 -0.823 0.000 0.810 271 G HN 0.437 nan 8.290 nan 0.000 0.515 272 V N -2.877 116.685 119.914 -0.586 0.000 2.962 272 V HA 0.845 4.966 4.120 0.002 0.000 0.313 272 V C -1.387 174.628 176.094 -0.132 0.000 1.099 272 V CA -1.209 60.940 62.300 -0.253 0.000 0.971 272 V CB 1.888 33.570 31.823 -0.236 0.000 1.028 272 V HN 0.580 nan 8.190 nan 0.000 0.430 273 F N 2.600 122.560 119.950 0.017 0.000 2.404 273 F HA 0.629 5.157 4.527 0.002 0.000 0.354 273 F C 1.198 177.002 175.800 0.008 0.000 1.122 273 F CA 0.041 58.063 58.000 0.037 0.000 1.080 273 F CB 1.969 40.973 39.000 0.007 0.000 1.131 273 F HN 0.928 nan 8.300 nan 0.000 0.471 274 T N 1.287 115.933 114.554 0.154 0.000 2.816 274 T HA 0.255 4.607 4.350 0.002 0.000 0.282 274 T C -1.830 172.948 174.700 0.131 0.000 0.993 274 T CA -1.664 60.495 62.100 0.098 0.000 0.994 274 T CB 1.223 70.113 68.868 0.038 0.000 1.025 274 T HN 0.291 nan 8.240 nan 0.000 0.529 275 P HA 0.037 nan 4.420 nan 0.000 0.225 275 P C 0.563 177.908 177.300 0.075 0.000 1.148 275 P CA 0.739 63.885 63.100 0.077 0.000 0.779 275 P CB 0.021 31.758 31.700 0.062 0.000 0.780 276 D N -0.976 119.471 120.400 0.079 0.000 2.325 276 D HA 0.154 4.796 4.640 0.002 0.000 0.225 276 D C 0.831 177.192 176.300 0.102 0.000 1.096 276 D CA 0.059 54.102 54.000 0.072 0.000 0.844 276 D CB -0.099 40.733 40.800 0.053 0.000 0.925 276 D HN 0.089 nan 8.370 nan 0.000 0.513 277 L N 0.182 121.501 121.223 0.161 0.000 4.089 277 L HA -0.215 4.126 4.340 0.002 0.000 0.408 277 L C 0.096 177.156 176.870 0.318 0.000 1.184 277 L CA 0.684 55.683 54.840 0.265 0.000 0.947 277 L CB -1.475 40.674 42.059 0.149 0.000 2.066 277 L HN 0.067 nan 8.230 nan 0.000 0.851 278 E N 0.343 120.651 120.200 0.181 0.000 2.227 278 E HA 0.304 4.655 4.350 0.002 0.000 0.282 278 E C -0.492 175.975 176.600 -0.222 0.000 1.015 278 E CA -0.727 55.687 56.400 0.023 0.000 0.823 278 E CB 1.346 31.032 29.700 -0.024 0.000 1.081 278 E HN 0.101 nan 8.360 nan 0.000 0.396 279 F N 4.679 124.258 119.950 -0.619 0.000 2.350 279 F HA 0.225 4.754 4.527 0.002 0.000 0.365 279 F C -0.869 174.603 175.800 -0.547 0.000 1.122 279 F CA -0.916 56.484 58.000 -0.999 0.000 1.139 279 F CB 0.388 38.788 39.000 -1.000 0.000 1.220 279 F HN 0.044 nan 8.300 nan 0.000 0.499 280 V N 7.075 126.547 119.914 -0.738 0.000 2.398 280 V HA 0.387 4.508 4.120 0.002 0.000 0.286 280 V C -0.316 175.174 176.094 -1.005 0.000 1.026 280 V CA -0.860 61.024 62.300 -0.694 0.000 0.868 280 V CB 1.383 32.956 31.823 -0.416 0.000 0.982 280 V HN 0.456 nan 8.190 nan 0.000 0.443 281 V N 5.560 124.962 119.914 -0.853 0.000 2.394 281 V HA 0.363 4.484 4.120 0.002 0.000 0.282 281 V C 0.432 176.304 176.094 -0.369 0.000 1.031 281 V CA -0.007 61.833 62.300 -0.767 0.000 0.881 281 V CB 1.240 32.681 31.823 -0.637 0.000 0.982 281 V HN 0.813 nan 8.190 nan 0.000 0.451 282 F N 1.514 121.315 119.950 -0.249 0.000 2.374 282 F HA 0.284 4.813 4.527 0.002 0.000 0.291 282 F C 1.122 176.856 175.800 -0.110 0.000 1.084 282 F CA 0.119 58.024 58.000 -0.158 0.000 1.413 282 F CB 0.686 39.611 39.000 -0.124 0.000 1.099 282 F HN 0.460 nan 8.300 nan 0.000 0.534 283 E N 0.188 120.432 120.200 0.073 0.000 2.392 283 E HA 0.351 4.702 4.350 0.002 0.000 0.279 283 E C -1.418 175.183 176.600 0.001 0.000 0.964 283 E CA -0.763 55.667 56.400 0.050 0.000 0.777 283 E CB 3.352 33.117 29.700 0.109 0.000 1.249 283 E HN -0.011 nan 8.360 nan 0.000 0.449 284 I N 0.894 121.441 120.570 -0.037 0.000 2.412 284 I HA 0.337 4.508 4.170 0.002 0.000 0.296 284 I C -0.971 175.165 176.117 0.032 0.000 0.987 284 I CA -0.259 60.998 61.300 -0.071 0.000 1.180 284 I CB 1.166 38.944 38.000 -0.370 0.000 1.340 284 I HN 0.330 nan 8.210 nan 0.000 0.455 285 S N 7.067 122.838 115.700 0.118 0.000 2.532 285 S HA 0.454 4.925 4.470 0.002 0.000 0.318 285 S C 0.287 175.005 174.600 0.196 0.000 1.083 285 S CA -0.567 57.728 58.200 0.159 0.000 1.131 285 S CB 1.300 64.617 63.200 0.195 0.000 0.973 285 S HN 0.735 nan 8.310 nan 0.000 0.468 286 A N 4.653 127.571 122.820 0.164 0.000 3.074 286 A HA 0.455 4.776 4.320 0.002 0.000 0.251 286 A C 0.654 178.346 177.584 0.179 0.000 1.695 286 A CA -0.450 51.698 52.037 0.184 0.000 1.343 286 A CB -0.524 18.609 19.000 0.222 0.000 1.078 286 A HN 0.849 nan 8.150 nan 0.000 0.644 287 R N -0.900 119.725 120.500 0.208 0.000 2.741 287 R HA 0.542 4.883 4.340 0.002 0.000 0.274 287 R C -0.857 175.557 176.300 0.190 0.000 1.029 287 R CA -0.978 55.219 56.100 0.162 0.000 0.880 287 R CB 0.642 31.010 30.300 0.113 0.000 1.264 287 R HN 0.144 nan 8.270 nan 0.000 0.465 288 I N 2.362 123.032 120.570 0.167 0.000 2.648 288 I HA 0.162 4.333 4.170 0.002 0.000 0.284 288 I C -0.104 176.153 176.117 0.233 0.000 1.153 288 I CA -0.422 60.987 61.300 0.182 0.000 1.426 288 I CB 0.934 39.036 38.000 0.170 0.000 1.381 288 I HN 0.506 nan 8.210 nan 0.000 0.571 289 V N 4.851 124.870 119.914 0.175 0.000 2.881 289 V HA 0.635 4.756 4.120 0.002 0.000 0.316 289 V C 0.882 176.988 176.094 0.019 0.000 1.070 289 V CA -0.116 62.306 62.300 0.202 0.000 0.976 289 V CB 1.258 33.167 31.823 0.143 0.000 1.038 289 V HN 0.875 nan 8.190 nan 0.000 0.446 290 A N 2.324 125.094 122.820 -0.082 0.000 2.070 290 A HA 0.083 4.404 4.320 0.002 0.000 0.220 290 A C 2.059 179.526 177.584 -0.196 0.000 1.159 290 A CA 1.824 53.675 52.037 -0.310 0.000 0.656 290 A CB -1.170 17.613 19.000 -0.362 0.000 0.800 290 A HN 1.593 nan 8.150 nan 0.000 0.453 291 G N -0.126 108.579 108.800 -0.158 0.000 2.462 291 G HA2 -0.215 3.746 3.960 0.002 0.000 0.220 291 G HA3 -0.215 3.746 3.960 0.002 0.000 0.220 291 G C 1.618 176.480 174.900 -0.063 0.000 1.121 291 G CA 1.787 46.850 45.100 -0.060 0.000 0.758 291 G HN 0.702 nan 8.290 nan 0.000 0.559 292 T N -0.982 113.402 114.554 -0.283 0.000 3.007 292 T HA -0.069 4.282 4.350 0.002 0.000 0.270 292 T C 2.009 176.718 174.700 0.015 0.000 1.107 292 T CA 1.043 63.123 62.100 -0.033 0.000 1.118 292 T CB -0.250 68.557 68.868 -0.102 0.000 0.889 292 T HN 0.146 nan 8.240 nan 0.000 0.506 293 N N 1.512 120.147 118.700 -0.109 0.000 2.364 293 N HA 0.068 4.809 4.740 0.002 0.000 0.183 293 N C 1.615 176.993 175.510 -0.219 0.000 1.022 293 N CA 0.757 53.718 53.050 -0.148 0.000 0.883 293 N CB -0.395 37.985 38.487 -0.178 0.000 0.965 293 N HN 0.542 nan 8.380 nan 0.000 0.438 294 I N -0.647 119.693 120.570 -0.383 0.000 2.493 294 I HA -0.173 3.999 4.170 0.002 0.000 0.254 294 I C 0.262 175.998 176.117 -0.635 0.000 1.160 294 I CA 0.900 61.793 61.300 -0.678 0.000 1.445 294 I CB -0.166 37.095 38.000 -1.232 0.000 1.086 294 I HN -0.062 nan 8.210 nan 0.000 0.433 295 F N -0.529 119.425 119.950 0.006 0.000 2.925 295 F HA 0.232 4.760 4.527 0.002 0.000 0.302 295 F C 1.498 177.299 175.800 0.002 0.000 1.189 295 F CA -0.231 57.787 58.000 0.030 0.000 1.346 295 F CB -0.657 38.380 39.000 0.061 0.000 0.954 295 F HN -0.259 nan 8.300 nan 0.000 0.506 296 V N 0.308 120.258 119.914 0.061 0.000 2.380 296 V HA -0.326 3.795 4.120 0.002 0.000 0.251 296 V C 1.832 177.965 176.094 0.065 0.000 1.063 296 V CA 2.015 64.331 62.300 0.028 0.000 1.055 296 V CB -0.439 31.369 31.823 -0.025 0.000 0.657 296 V HN 0.448 nan 8.190 nan 0.000 0.455 297 N N 0.004 118.779 118.700 0.126 0.000 2.378 297 N HA 0.363 5.105 4.740 0.002 0.000 0.243 297 N C 0.295 176.020 175.510 0.359 0.000 1.137 297 N CA 0.812 53.987 53.050 0.208 0.000 0.862 297 N CB 0.073 38.680 38.487 0.200 0.000 1.116 297 N HN 0.578 nan 8.380 nan 0.000 0.499 298 G N -0.557 108.369 108.800 0.210 0.000 2.796 298 G HA2 -0.120 3.841 3.960 0.002 0.000 0.571 298 G HA3 -0.120 3.841 3.960 0.002 0.000 0.571 298 G C -0.597 174.517 174.900 0.356 0.000 1.370 298 G CA -0.273 44.900 45.100 0.123 0.000 0.856 298 G HN 0.758 nan 8.290 nan 0.000 0.538 299 S N -0.827 114.990 115.700 0.195 0.000 2.667 299 S HA 0.840 5.311 4.470 0.002 0.000 0.292 299 S C -1.851 172.840 174.600 0.151 0.000 1.126 299 S CA -0.630 57.614 58.200 0.073 0.000 0.881 299 S CB 2.619 65.512 63.200 -0.512 0.000 1.132 299 S HN 0.471 nan 8.310 nan 0.000 0.492 300 P HA -0.011 nan 4.420 nan 0.000 0.223 300 P C 0.233 177.358 177.300 -0.292 0.000 1.144 300 P CA 1.169 64.172 63.100 -0.161 0.000 0.783 300 P CB -0.200 31.278 31.700 -0.369 0.000 0.771 301 Y N -0.925 119.356 120.300 -0.031 0.000 2.343 301 Y HA -0.060 4.491 4.550 0.002 0.000 0.294 301 Y C 2.618 178.525 175.900 0.012 0.000 1.122 301 Y CA 1.553 59.630 58.100 -0.038 0.000 1.173 301 Y CB -1.563 36.828 38.460 -0.116 0.000 1.077 301 Y HN -0.006 nan 8.280 nan 0.000 0.542 302 T N -3.327 111.304 114.554 0.128 0.000 2.867 302 T HA -0.222 4.129 4.350 0.002 0.000 0.268 302 T C 1.399 176.145 174.700 0.076 0.000 1.057 302 T CA 1.067 63.231 62.100 0.107 0.000 1.136 302 T CB -0.775 68.036 68.868 -0.094 0.000 0.874 302 T HN 0.409 nan 8.240 nan 0.000 0.466 303 W N 0.373 121.726 121.300 0.089 0.000 2.825 303 W HA 0.344 5.005 4.660 0.002 0.000 0.243 303 W C 1.500 178.036 176.519 0.029 0.000 1.293 303 W CA -0.720 56.661 57.345 0.061 0.000 1.403 303 W CB -0.256 29.214 29.460 0.016 0.000 1.134 303 W HN 0.185 nan 8.180 nan 0.000 0.666 304 L N 0.636 121.972 121.223 0.187 0.000 2.313 304 L HA -0.046 4.295 4.340 0.002 0.000 0.214 304 L C 2.271 179.168 176.870 0.044 0.000 1.119 304 L CA 1.711 56.610 54.840 0.099 0.000 0.809 304 L CB -0.678 41.425 42.059 0.072 0.000 0.933 304 L HN 0.178 nan 8.230 nan 0.000 0.449 305 R N -4.157 116.342 120.500 -0.002 0.000 2.544 305 R HA 0.159 4.501 4.340 0.002 0.000 0.303 305 R C -0.364 175.723 176.300 -0.355 0.000 0.939 305 R CA -0.254 55.735 56.100 -0.184 0.000 1.102 305 R CB 0.190 30.320 30.300 -0.282 0.000 1.440 305 R HN 0.032 nan 8.270 nan 0.000 0.532 306 Y N 1.408 121.658 120.300 -0.084 0.000 2.549 306 Y HA 0.247 4.798 4.550 0.002 0.000 0.339 306 Y C 0.390 176.227 175.900 -0.106 0.000 1.053 306 Y CA -1.197 56.816 58.100 -0.145 0.000 1.105 306 Y CB 1.474 39.763 38.460 -0.285 0.000 1.258 306 Y HN 0.033 nan 8.280 nan 0.000 0.478 307 D N -0.175 120.287 120.400 0.104 0.000 2.368 307 D HA 0.101 4.742 4.640 0.002 0.000 0.218 307 D C -0.110 176.258 176.300 0.114 0.000 1.112 307 D CA -0.105 53.983 54.000 0.146 0.000 0.834 307 D CB 0.151 41.022 40.800 0.117 0.000 0.953 307 D HN 0.652 nan 8.370 nan 0.000 0.505 308 R N -1.327 119.045 120.500 -0.214 0.000 2.734 308 R HA 0.499 4.840 4.340 0.002 0.000 0.271 308 R C -3.290 172.506 176.300 -0.838 0.000 1.021 308 R CA -1.653 54.271 56.100 -0.294 0.000 0.893 308 R CB 0.149 30.385 30.300 -0.106 0.000 1.244 308 R HN -0.276 nan 8.270 nan 0.000 0.464 309 P HA 0.100 nan 4.420 nan 0.000 0.270 309 P C -0.537 176.514 177.300 -0.415 0.000 1.242 309 P CA -0.257 62.588 63.100 -0.424 0.000 0.768 309 P CB 0.972 32.702 31.700 0.050 0.000 0.820 310 V N 3.807 123.401 119.914 -0.534 0.000 2.325 310 V HA 0.178 4.299 4.120 0.002 0.000 0.280 310 V C 0.925 176.840 176.094 -0.298 0.000 1.016 310 V CA -0.480 61.522 62.300 -0.497 0.000 0.818 310 V CB 1.024 32.303 31.823 -0.907 0.000 1.019 310 V HN 0.655 nan 8.190 nan 0.000 0.434 311 S N 2.946 118.539 115.700 -0.178 0.000 2.624 311 S HA 0.196 4.667 4.470 0.002 0.000 0.263 311 S C 1.271 175.800 174.600 -0.118 0.000 1.287 311 S CA 0.177 58.333 58.200 -0.074 0.000 0.990 311 S CB 1.288 64.469 63.200 -0.030 0.000 0.950 311 S HN 0.577 nan 8.310 nan 0.000 0.561 312 T N 1.475 116.004 114.554 -0.041 0.000 2.788 312 T HA 0.014 4.365 4.350 0.002 0.000 0.268 312 T C 2.004 176.667 174.700 -0.061 0.000 1.044 312 T CA 1.685 63.766 62.100 -0.031 0.000 1.139 312 T CB -1.136 67.773 68.868 0.067 0.000 0.867 312 T HN 0.849 nan 8.240 nan 0.000 0.454 313 G N 1.131 109.900 108.800 -0.053 0.000 2.446 313 G HA2 -0.251 3.711 3.960 0.002 0.000 0.217 313 G HA3 -0.251 3.711 3.960 0.002 0.000 0.217 313 G C 1.585 176.405 174.900 -0.132 0.000 1.168 313 G CA 0.692 45.747 45.100 -0.075 0.000 0.771 313 G HN 0.392 nan 8.290 nan 0.000 0.551 314 R N -0.052 120.363 120.500 -0.143 0.000 2.096 314 R HA -0.058 4.284 4.340 0.002 0.000 0.235 314 R C 2.640 178.794 176.300 -0.243 0.000 1.127 314 R CA 1.346 57.344 56.100 -0.170 0.000 0.968 314 R CB -0.153 30.041 30.300 -0.177 0.000 0.861 314 R HN 0.233 nan 8.270 nan 0.000 0.440 315 R N 0.933 121.234 120.500 -0.332 0.000 2.081 315 R HA -0.061 4.281 4.340 0.002 0.000 0.235 315 R C 2.000 177.985 176.300 -0.525 0.000 1.131 315 R CA 1.575 57.359 56.100 -0.527 0.000 0.960 315 R CB -0.606 29.243 30.300 -0.753 0.000 0.856 315 R HN 0.283 nan 8.270 nan 0.000 0.436 316 I N 0.169 120.540 120.570 -0.333 0.000 2.127 316 I HA -0.310 3.862 4.170 0.002 0.000 0.241 316 I C 2.317 178.225 176.117 -0.349 0.000 1.075 316 I CA 1.654 62.815 61.300 -0.232 0.000 1.334 316 I CB -0.500 37.352 38.000 -0.246 0.000 1.040 316 I HN 0.294 nan 8.210 nan 0.000 0.405 317 A N 0.323 122.961 122.820 -0.303 0.000 1.940 317 A HA -0.236 4.085 4.320 0.002 0.000 0.219 317 A C 2.325 179.877 177.584 -0.054 0.000 1.176 317 A CA 1.789 53.664 52.037 -0.270 0.000 0.631 317 A CB -0.625 18.274 19.000 -0.168 0.000 0.814 317 A HN 0.373 nan 8.150 nan 0.000 0.446 318 M N -1.313 118.241 119.600 -0.075 0.000 2.117 318 M HA -0.157 4.325 4.480 0.002 0.000 0.262 318 M C 2.141 178.459 176.300 0.031 0.000 1.065 318 M CA 1.933 57.222 55.300 -0.018 0.000 1.114 318 M CB -0.254 32.288 32.600 -0.096 0.000 1.361 318 M HN 0.535 nan 8.290 nan 0.000 0.408 319 E N 1.116 121.328 120.200 0.020 0.000 2.051 319 E HA -0.163 4.188 4.350 0.002 0.000 0.192 319 E C 1.631 178.329 176.600 0.163 0.000 0.991 319 E CA 1.584 58.086 56.400 0.169 0.000 0.799 319 E CB -0.271 29.692 29.700 0.439 0.000 0.748 319 E HN 0.494 nan 8.360 nan 0.000 0.449 320 I N 0.186 120.793 120.570 0.061 0.000 2.179 320 I HA -0.257 3.914 4.170 0.002 0.000 0.242 320 I C 2.764 179.022 176.117 0.235 0.000 1.088 320 I CA 1.406 62.762 61.300 0.094 0.000 1.357 320 I CB -0.354 37.551 38.000 -0.158 0.000 1.051 320 I HN 0.129 nan 8.210 nan 0.000 0.409 321 R N 1.207 121.905 120.500 0.329 0.000 2.080 321 R HA -0.254 4.087 4.340 0.002 0.000 0.236 321 R C 2.202 178.586 176.300 0.140 0.000 1.137 321 R CA 2.080 58.348 56.100 0.280 0.000 0.943 321 R CB -0.279 30.154 30.300 0.223 0.000 0.846 321 R HN 0.327 nan 8.270 nan 0.000 0.431 322 E N -0.541 119.729 120.200 0.117 0.000 2.153 322 E HA -0.186 4.165 4.350 0.002 0.000 0.194 322 E C 1.813 178.463 176.600 0.082 0.000 0.988 322 E CA 1.116 57.566 56.400 0.084 0.000 0.811 322 E CB -0.054 29.694 29.700 0.079 0.000 0.746 322 E HN 0.542 nan 8.360 nan 0.000 0.466 323 A N 0.773 123.657 122.820 0.108 0.000 1.873 323 A HA -0.172 4.149 4.320 0.002 0.000 0.215 323 A C 2.101 179.734 177.584 0.082 0.000 1.186 323 A CA 1.138 53.231 52.037 0.093 0.000 0.616 323 A CB -0.559 18.515 19.000 0.124 0.000 0.823 323 A HN 0.225 nan 8.150 nan 0.000 0.442 324 I N -0.324 120.308 120.570 0.103 0.000 2.163 324 I HA -0.295 3.876 4.170 0.002 0.000 0.243 324 I C 2.480 178.628 176.117 0.051 0.000 1.085 324 I CA 1.802 63.152 61.300 0.083 0.000 1.347 324 I CB -0.505 37.555 38.000 0.100 0.000 1.044 324 I HN 0.423 nan 8.210 nan 0.000 0.408 325 E N 0.662 120.890 120.200 0.046 0.000 2.160 325 E HA -0.211 4.140 4.350 0.002 0.000 0.195 325 E C 1.092 177.706 176.600 0.024 0.000 0.991 325 E CA 1.337 57.754 56.400 0.027 0.000 0.810 325 E CB -0.182 29.532 29.700 0.025 0.000 0.742 325 E HN 0.555 nan 8.360 nan 0.000 0.466 326 N N 0.549 119.266 118.700 0.029 0.000 2.235 326 N HA -0.013 4.728 4.740 0.002 0.000 0.209 326 N C -0.812 174.709 175.510 0.019 0.000 1.122 326 N CA -0.004 53.058 53.050 0.021 0.000 0.845 326 N CB 0.721 39.220 38.487 0.020 0.000 1.004 326 N HN -0.065 nan 8.380 nan 0.000 0.499 327 D N 1.180 121.595 120.400 0.025 0.000 2.689 327 D HA -0.184 4.457 4.640 0.002 0.000 0.237 327 D C -0.181 176.130 176.300 0.019 0.000 1.148 327 D CA 0.785 54.799 54.000 0.023 0.000 0.656 327 D CB -0.678 40.132 40.800 0.016 0.000 1.050 327 D HN 0.538 nan 8.370 nan 0.000 0.426 328 M N -2.356 117.258 119.600 0.024 0.000 3.262 328 M HA 0.220 4.701 4.480 0.002 0.000 0.450 328 M C 1.066 177.380 176.300 0.023 0.000 1.524 328 M CA -0.630 54.676 55.300 0.010 0.000 0.770 328 M CB 0.276 32.870 32.600 -0.010 0.000 1.459 328 M HN -0.038 nan 8.290 nan 0.000 0.517 329 L N 2.085 123.340 121.223 0.053 0.000 2.043 329 L HA -0.207 4.134 4.340 0.002 0.000 0.212 329 L C 2.835 179.752 176.870 0.078 0.000 1.075 329 L CA 2.450 57.342 54.840 0.087 0.000 0.752 329 L CB -0.226 41.894 42.059 0.102 0.000 0.891 329 L HN 0.696 nan 8.230 nan 0.000 0.432 330 E N 0.353 120.584 120.200 0.051 0.000 2.204 330 E HA -0.283 4.068 4.350 0.002 0.000 0.195 330 E C 1.745 178.351 176.600 0.009 0.000 0.990 330 E CA 1.252 57.680 56.400 0.047 0.000 0.821 330 E CB -0.358 29.363 29.700 0.035 0.000 0.750 330 E HN 0.487 nan 8.360 nan 0.000 0.477 331 K N 0.713 121.081 120.400 -0.052 0.000 2.217 331 K HA -0.033 4.288 4.320 0.002 0.000 0.202 331 K C 2.055 178.435 176.600 -0.368 0.000 1.051 331 K CA 1.280 57.458 56.287 -0.181 0.000 0.952 331 K CB 0.092 32.478 32.500 -0.189 0.000 0.736 331 K HN 0.221 nan 8.250 nan 0.000 0.453 332 V N -1.562 118.239 119.914 -0.188 0.000 3.621 332 V HA 0.267 4.388 4.120 0.002 0.000 0.285 332 V C 0.285 176.580 176.094 0.335 0.000 1.346 332 V CA -0.203 62.002 62.300 -0.158 0.000 1.104 332 V CB -0.458 31.416 31.823 0.085 0.000 0.913 332 V HN -0.020 nan 8.190 nan 0.000 0.432 333 L N 1.630 123.018 121.223 0.274 0.000 2.342 333 L HA 0.808 5.150 4.340 0.002 0.000 0.271 333 L C 0.302 177.364 176.870 0.320 0.000 1.008 333 L CA -0.088 54.950 54.840 0.330 0.000 0.818 333 L CB 2.170 44.379 42.059 0.250 0.000 1.296 333 L HN 0.380 nan 8.230 nan 0.000 0.427 334 T N 0.000 114.744 114.554 0.316 0.000 3.816 334 T HA 0.000 4.351 4.350 0.002 0.000 0.228 334 T CA 0.000 62.221 62.100 0.202 0.000 1.349 334 T CB 0.000 68.948 68.868 0.134 0.000 0.612 334 T HN 0.000 nan 8.240 nan 0.000 0.658