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 1een_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEMEKEFEQI DKSGSWAAIY QDIRHEASDF PCRVAKLPKN KNRNRYRDVS DATA SEQUENCE PFDHSRIKLH QEDNDYINAS LIKMEEAQRS YILTQGPLPN TCGHFWEMVW DATA SEQUENCE EQKSRGVVML NRVMEKGSLK CAQYWPQKEE KEMIFEDTNL KLTLISEDIK DATA SEQUENCE SYYTVRQLEL ENLTTQETRE ILHFHYTTWP DFGVPESPAS FLNFLFKVRE DATA SEQUENCE SGSLSPEHGP VVVHSSAGIG RSGTFCLADT CLLLMDKRKD PSSVDIKKVL DATA SEQUENCE LEMRKFRMGL IQTADQLRFS YLAVIEGAKF IMGDSSVQDQ WKELSHEDL 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 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 E N 1.170 121.413 120.200 0.071 0.000 2.731 2 E HA 0.324 4.685 4.350 0.019 0.000 0.248 2 E C 0.144 176.814 176.600 0.118 0.000 1.084 2 E CA -0.303 56.145 56.400 0.079 0.000 0.776 2 E CB 1.601 31.340 29.700 0.065 0.000 1.404 2 E HN 0.782 nan 8.360 nan 0.000 0.395 3 M N 1.870 121.551 119.600 0.135 0.000 2.147 3 M HA -0.352 4.139 4.480 0.019 0.000 0.253 3 M C 1.968 178.433 176.300 0.274 0.000 1.075 3 M CA 2.273 57.699 55.300 0.209 0.000 1.085 3 M CB 0.023 32.708 32.600 0.142 0.000 1.305 3 M HN 0.498 nan 8.290 nan 0.000 0.409 4 E N -0.173 120.140 120.200 0.189 0.000 2.106 4 E HA -0.205 4.157 4.350 0.019 0.000 0.192 4 E C 1.843 178.573 176.600 0.217 0.000 0.984 4 E CA 1.523 58.038 56.400 0.191 0.000 0.806 4 E CB 0.034 29.796 29.700 0.103 0.000 0.750 4 E HN 0.569 nan 8.360 nan 0.000 0.458 5 K N 0.236 120.727 120.400 0.151 0.000 2.097 5 K HA -0.169 4.162 4.320 0.019 0.000 0.205 5 K C 2.206 178.868 176.600 0.103 0.000 1.050 5 K CA 1.321 57.675 56.287 0.113 0.000 0.938 5 K CB -0.067 32.477 32.500 0.073 0.000 0.718 5 K HN 0.204 nan 8.250 nan 0.000 0.442 6 E N 0.632 120.909 120.200 0.128 0.000 2.077 6 E HA -0.216 4.146 4.350 0.019 0.000 0.193 6 E C 1.857 178.463 176.600 0.010 0.000 0.989 6 E CA 0.945 57.390 56.400 0.075 0.000 0.800 6 E CB -0.142 29.651 29.700 0.155 0.000 0.746 6 E HN 0.244 nan 8.360 nan 0.000 0.452 7 F N 1.742 121.714 119.950 0.037 0.000 2.095 7 F HA -0.204 4.334 4.527 0.019 0.000 0.298 7 F C 2.178 177.974 175.800 -0.006 0.000 1.104 7 F CA 1.924 59.933 58.000 0.015 0.000 1.232 7 F CB -0.153 38.963 39.000 0.193 0.000 0.987 7 F HN 0.025 nan 8.300 nan 0.000 0.475 8 E N 0.352 120.645 120.200 0.154 0.000 2.077 8 E HA -0.252 4.110 4.350 0.019 0.000 0.193 8 E C 2.231 178.754 176.600 -0.129 0.000 0.989 8 E CA 1.455 57.884 56.400 0.049 0.000 0.800 8 E CB -0.515 29.275 29.700 0.150 0.000 0.746 8 E HN 0.656 nan 8.360 nan 0.000 0.452 9 Q N -0.316 119.402 119.800 -0.136 0.000 2.079 9 Q HA -0.103 4.249 4.340 0.019 0.000 0.200 9 Q C 2.123 177.940 176.000 -0.305 0.000 0.974 9 Q CA 1.387 57.088 55.803 -0.170 0.000 0.840 9 Q CB -0.077 28.585 28.738 -0.126 0.000 0.898 9 Q HN 0.324 nan 8.270 nan 0.000 0.430 10 I N 0.338 120.611 120.570 -0.496 0.000 2.286 10 I HA -0.214 3.968 4.170 0.019 0.000 0.245 10 I C 1.873 177.494 176.117 -0.826 0.000 1.104 10 I CA 1.206 62.024 61.300 -0.804 0.000 1.397 10 I CB -0.202 36.960 38.000 -1.398 0.000 1.072 10 I HN 0.255 nan 8.210 nan 0.000 0.417 11 D N 0.948 120.929 120.400 -0.699 0.000 2.097 11 D HA -0.156 4.496 4.640 0.019 0.000 0.197 11 D C 2.205 178.396 176.300 -0.182 0.000 0.984 11 D CA 1.179 54.977 54.000 -0.336 0.000 0.826 11 D CB 0.144 40.701 40.800 -0.405 0.000 0.973 11 D HN -0.028 nan 8.370 nan 0.000 0.460 12 K N 0.120 120.419 120.400 -0.169 0.000 2.063 12 K HA -0.090 4.242 4.320 0.019 0.000 0.208 12 K C 2.131 178.670 176.600 -0.102 0.000 1.048 12 K CA 1.334 57.566 56.287 -0.092 0.000 0.928 12 K CB -0.585 31.872 32.500 -0.072 0.000 0.713 12 K HN 0.266 nan 8.250 nan 0.000 0.442 13 S N -0.513 115.093 115.700 -0.156 0.000 2.603 13 S HA 0.086 4.568 4.470 0.019 0.000 0.220 13 S C 1.206 175.725 174.600 -0.135 0.000 0.967 13 S CA 0.567 58.684 58.200 -0.137 0.000 0.920 13 S CB -0.072 63.033 63.200 -0.159 0.000 0.773 13 S HN 0.397 nan 8.310 nan 0.000 0.529 14 G N 0.946 109.657 108.800 -0.149 0.000 2.273 14 G HA2 -0.245 3.727 3.960 0.019 0.000 0.280 14 G HA3 -0.245 3.727 3.960 0.019 0.000 0.280 14 G C 0.327 175.150 174.900 -0.129 0.000 1.047 14 G CA 0.346 45.394 45.100 -0.087 0.000 0.869 14 G HN 0.633 nan 8.290 nan 0.000 0.502 15 S N -1.205 114.313 115.700 -0.302 0.000 2.622 15 S HA 0.240 4.722 4.470 0.019 0.000 0.236 15 S C 1.525 175.941 174.600 -0.306 0.000 0.956 15 S CA 0.062 58.095 58.200 -0.278 0.000 0.971 15 S CB -0.150 62.867 63.200 -0.305 0.000 0.782 15 S HN 0.598 nan 8.310 nan 0.000 0.468 16 W N 1.969 123.220 121.300 -0.081 0.000 2.358 16 W HA -0.106 4.565 4.660 0.018 0.000 0.303 16 W C 2.540 179.082 176.519 0.038 0.000 1.208 16 W CA 0.867 58.181 57.345 -0.052 0.000 1.274 16 W CB -0.310 29.104 29.460 -0.077 0.000 1.138 16 W HN 0.378 nan 8.180 nan 0.000 0.515 17 A N 0.411 123.372 122.820 0.236 0.000 1.972 17 A HA -0.084 4.248 4.320 0.019 0.000 0.219 17 A C 2.022 179.710 177.584 0.174 0.000 1.169 17 A CA 2.180 54.346 52.037 0.216 0.000 0.635 17 A CB -1.154 17.929 19.000 0.139 0.000 0.810 17 A HN 0.211 nan 8.150 nan 0.000 0.446 18 A N -0.044 122.824 122.820 0.080 0.000 1.855 18 A HA -0.070 4.261 4.320 0.019 0.000 0.215 18 A C 2.193 179.804 177.584 0.045 0.000 1.191 18 A CA 1.439 53.493 52.037 0.028 0.000 0.613 18 A CB -0.651 18.328 19.000 -0.034 0.000 0.829 18 A HN 0.665 nan 8.150 nan 0.000 0.442 19 I N -2.029 118.565 120.570 0.040 0.000 2.286 19 I HA -0.248 3.933 4.170 0.019 0.000 0.248 19 I C 2.334 178.557 176.117 0.177 0.000 1.115 19 I CA 1.896 63.239 61.300 0.073 0.000 1.392 19 I CB -0.186 37.825 38.000 0.018 0.000 1.065 19 I HN 0.496 nan 8.210 nan 0.000 0.418 20 Y N 1.542 121.926 120.300 0.141 0.000 2.145 20 Y HA -0.288 4.273 4.550 0.019 0.000 0.286 20 Y C 2.572 178.540 175.900 0.114 0.000 1.145 20 Y CA 1.724 59.917 58.100 0.156 0.000 1.148 20 Y CB -0.427 38.135 38.460 0.170 0.000 0.981 20 Y HN 0.259 nan 8.280 nan 0.000 0.507 21 Q N 0.211 119.995 119.800 -0.028 0.000 2.167 21 Q HA -0.160 4.191 4.340 0.019 0.000 0.202 21 Q C 1.776 177.736 176.000 -0.066 0.000 0.970 21 Q CA 1.555 57.292 55.803 -0.109 0.000 0.855 21 Q CB -0.432 28.300 28.738 -0.011 0.000 0.911 21 Q HN 0.563 nan 8.270 nan 0.000 0.438 22 D N 0.331 120.724 120.400 -0.012 0.000 2.117 22 D HA -0.088 4.563 4.640 0.019 0.000 0.197 22 D C 1.990 178.311 176.300 0.036 0.000 0.987 22 D CA 0.674 54.694 54.000 0.033 0.000 0.829 22 D CB -0.138 40.683 40.800 0.036 0.000 0.961 22 D HN 0.240 nan 8.370 nan 0.000 0.460 23 I N 0.701 121.265 120.570 -0.010 0.000 2.179 23 I HA -0.248 3.933 4.170 0.019 0.000 0.242 23 I C 2.450 178.522 176.117 -0.076 0.000 1.088 23 I CA 1.038 62.329 61.300 -0.014 0.000 1.357 23 I CB -0.079 37.938 38.000 0.028 0.000 1.051 23 I HN -0.061 nan 8.210 nan 0.000 0.409 24 R N -0.490 119.891 120.500 -0.198 0.000 2.096 24 R HA -0.233 4.118 4.340 0.019 0.000 0.235 24 R C 2.326 178.596 176.300 -0.050 0.000 1.127 24 R CA 1.706 57.706 56.100 -0.167 0.000 0.968 24 R CB -0.671 29.475 30.300 -0.257 0.000 0.861 24 R HN 0.444 nan 8.270 nan 0.000 0.440 25 H N 1.047 120.058 119.070 -0.097 0.000 2.389 25 H HA -0.022 4.546 4.556 0.020 0.000 0.299 25 H C 1.337 176.632 175.328 -0.055 0.000 1.081 25 H CA 1.525 57.534 56.048 -0.065 0.000 1.345 25 H CB 0.215 29.945 29.762 -0.054 0.000 1.393 25 H HN 0.217 nan 8.280 nan 0.000 0.520 26 E N 0.093 120.229 120.200 -0.106 0.000 2.435 26 E HA 0.177 4.539 4.350 0.019 0.000 0.195 26 E C 0.592 177.119 176.600 -0.122 0.000 1.029 26 E CA 0.190 56.508 56.400 -0.136 0.000 0.865 26 E CB 0.252 29.940 29.700 -0.021 0.000 0.833 26 E HN 0.498 nan 8.360 nan 0.000 0.510 27 A N 1.452 124.218 122.820 -0.089 0.000 2.531 27 A HA 0.075 4.407 4.320 0.019 0.000 0.236 27 A C 0.430 177.943 177.584 -0.118 0.000 1.062 27 A CA -0.083 51.922 52.037 -0.053 0.000 0.760 27 A CB 0.299 19.296 19.000 -0.004 0.000 0.995 27 A HN 0.057 nan 8.150 nan 0.000 0.501 28 S N 0.724 116.348 115.700 -0.127 0.000 2.573 28 S HA 0.253 4.735 4.470 0.019 0.000 0.277 28 S C -0.119 174.232 174.600 -0.415 0.000 1.346 28 S CA 0.170 58.140 58.200 -0.383 0.000 1.034 28 S CB 0.463 63.405 63.200 -0.430 0.000 0.879 28 S HN 0.744 nan 8.310 nan 0.000 0.528 29 D N 0.607 120.571 120.400 -0.725 0.000 2.620 29 D HA 0.554 5.206 4.640 0.019 0.000 0.252 29 D C -1.498 174.309 176.300 -0.822 0.000 1.207 29 D CA -0.337 53.367 54.000 -0.495 0.000 0.884 29 D CB 0.403 41.054 40.800 -0.247 0.000 1.262 29 D HN 0.182 nan 8.370 nan 0.000 0.552 30 F N 2.953 122.583 119.950 -0.535 0.000 2.593 30 F HA 0.558 5.097 4.527 0.020 0.000 0.320 30 F C -1.745 173.988 175.800 -0.112 0.000 1.060 30 F CA -1.982 55.732 58.000 -0.476 0.000 0.940 30 F CB 1.563 40.057 39.000 -0.842 0.000 1.268 30 F HN 0.110 nan 8.300 nan 0.000 0.475 31 P HA 0.122 nan 4.420 nan 0.000 0.271 31 P C -0.647 176.826 177.300 0.288 0.000 1.218 31 P CA -0.135 63.086 63.100 0.202 0.000 0.780 31 P CB 0.848 32.628 31.700 0.133 0.000 0.901 32 C N 2.712 122.153 119.300 0.234 0.000 2.955 32 C HA 0.279 4.750 4.460 0.019 0.000 0.229 32 C C 2.014 177.069 174.990 0.108 0.000 1.842 32 C CA -0.387 58.757 59.018 0.209 0.000 1.539 32 C CB -1.124 26.738 27.740 0.202 0.000 2.869 32 C HN 0.658 nan 8.230 nan 0.000 0.503 33 R N 0.443 120.997 120.500 0.090 0.000 2.081 33 R HA -0.094 4.257 4.340 0.019 0.000 0.235 33 R C 1.928 178.223 176.300 -0.008 0.000 1.131 33 R CA 1.393 57.516 56.100 0.039 0.000 0.960 33 R CB -0.170 30.155 30.300 0.042 0.000 0.856 33 R HN 0.472 nan 8.270 nan 0.000 0.436 34 V N 1.038 120.954 119.914 0.002 0.000 2.307 34 V HA -0.219 3.912 4.120 0.019 0.000 0.245 34 V C 2.478 178.393 176.094 -0.299 0.000 1.045 34 V CA 1.915 64.173 62.300 -0.071 0.000 1.024 34 V CB -0.753 31.095 31.823 0.041 0.000 0.651 34 V HN 0.396 nan 8.190 nan 0.000 0.449 35 A N -0.384 122.275 122.820 -0.268 0.000 1.978 35 A HA -0.224 4.108 4.320 0.019 0.000 0.220 35 A C 2.093 179.480 177.584 -0.328 0.000 1.170 35 A CA 1.878 53.614 52.037 -0.501 0.000 0.636 35 A CB -0.404 18.591 19.000 -0.010 0.000 0.810 35 A HN 0.425 nan 8.150 nan 0.000 0.448 36 K N -0.437 119.870 120.400 -0.155 0.000 2.487 36 K HA 0.293 4.624 4.320 0.019 0.000 0.192 36 K C 0.115 176.658 176.600 -0.096 0.000 1.027 36 K CA -0.068 56.165 56.287 -0.089 0.000 1.054 36 K CB -0.402 32.083 32.500 -0.025 0.000 0.824 36 K HN 0.498 nan 8.250 nan 0.000 0.510 37 L N 1.580 122.719 121.223 -0.139 0.000 2.453 37 L HA 0.042 4.393 4.340 0.019 0.000 0.272 37 L C -1.346 175.468 176.870 -0.095 0.000 1.182 37 L CA -1.307 53.472 54.840 -0.101 0.000 0.858 37 L CB 0.532 42.526 42.059 -0.108 0.000 1.120 37 L HN -0.021 nan 8.230 nan 0.000 0.474 38 P HA -0.242 nan 4.420 nan 0.000 0.216 38 P C 1.198 178.475 177.300 -0.039 0.000 1.154 38 P CA 1.487 64.564 63.100 -0.038 0.000 0.865 38 P CB 0.061 31.748 31.700 -0.021 0.000 0.789 39 K N -1.394 118.982 120.400 -0.040 0.000 2.360 39 K HA -0.105 4.226 4.320 0.019 0.000 0.201 39 K C 1.053 177.634 176.600 -0.032 0.000 1.046 39 K CA 1.466 57.738 56.287 -0.025 0.000 0.940 39 K CB -0.596 31.894 32.500 -0.017 0.000 0.748 39 K HN 0.105 nan 8.250 nan 0.000 0.465 40 N N 1.051 119.696 118.700 -0.092 0.000 2.236 40 N HA 0.018 4.769 4.740 0.019 0.000 0.196 40 N C 0.884 176.352 175.510 -0.069 0.000 1.114 40 N CA 0.193 53.170 53.050 -0.121 0.000 0.859 40 N CB 0.588 38.796 38.487 -0.465 0.000 0.982 40 N HN 0.319 nan 8.380 nan 0.000 0.493 41 K N 1.882 122.254 120.400 -0.047 0.000 2.044 41 K HA -0.168 4.163 4.320 0.019 0.000 0.210 41 K C 1.065 177.673 176.600 0.014 0.000 1.049 41 K CA 1.877 58.154 56.287 -0.018 0.000 0.927 41 K CB 0.059 32.552 32.500 -0.011 0.000 0.713 41 K HN 0.208 nan 8.250 nan 0.000 0.443 42 N N -0.107 118.610 118.700 0.027 0.000 2.449 42 N HA -0.068 4.683 4.740 0.019 0.000 0.191 42 N C 0.658 176.209 175.510 0.069 0.000 1.161 42 N CA 0.453 53.526 53.050 0.038 0.000 0.863 42 N CB 0.159 38.668 38.487 0.036 0.000 0.980 42 N HN 0.176 nan 8.380 nan 0.000 0.458 43 R N -0.700 119.867 120.500 0.112 0.000 2.362 43 R HA 0.222 4.574 4.340 0.019 0.000 0.227 43 R C -0.505 175.903 176.300 0.180 0.000 0.905 43 R CA -0.146 56.065 56.100 0.185 0.000 1.067 43 R CB 0.130 30.623 30.300 0.323 0.000 1.078 43 R HN 0.207 nan 8.270 nan 0.000 0.516 44 N N 0.917 119.691 118.700 0.123 0.000 2.392 44 N HA 0.107 4.858 4.740 0.019 0.000 0.283 44 N C 0.219 175.719 175.510 -0.017 0.000 1.003 44 N CA -0.168 52.937 53.050 0.092 0.000 0.892 44 N CB 2.088 40.639 38.487 0.107 0.000 1.193 44 N HN 0.023 nan 8.380 nan 0.000 0.487 45 R N 1.980 122.418 120.500 -0.105 0.000 2.073 45 R HA -0.015 4.336 4.340 0.019 0.000 0.229 45 R C -0.354 175.663 176.300 -0.471 0.000 1.120 45 R CA 1.399 57.287 56.100 -0.354 0.000 0.967 45 R CB 0.192 30.168 30.300 -0.539 0.000 0.862 45 R HN 0.486 nan 8.270 nan 0.000 0.436 46 Y N -0.680 119.643 120.300 0.039 0.000 2.409 46 Y HA 0.381 4.942 4.550 0.018 0.000 0.343 46 Y C 0.683 176.607 175.900 0.039 0.000 0.973 46 Y CA -1.097 57.027 58.100 0.040 0.000 1.064 46 Y CB 1.718 40.204 38.460 0.044 0.000 1.207 46 Y HN -0.192 nan 8.280 nan 0.000 0.452 47 R N 0.475 121.093 120.500 0.197 0.000 2.189 47 R HA -0.097 4.254 4.340 0.019 0.000 0.223 47 R C 0.175 176.542 176.300 0.111 0.000 1.092 47 R CA 1.549 57.720 56.100 0.118 0.000 0.989 47 R CB 0.019 30.371 30.300 0.087 0.000 0.876 47 R HN 0.737 nan 8.270 nan 0.000 0.457 48 D N -0.586 119.891 120.400 0.129 0.000 2.363 48 D HA 0.023 4.674 4.640 0.019 0.000 0.214 48 D C -0.125 176.221 176.300 0.076 0.000 1.093 48 D CA 0.012 54.063 54.000 0.084 0.000 0.837 48 D CB 0.395 41.228 40.800 0.055 0.000 0.948 48 D HN -0.150 nan 8.370 nan 0.000 0.507 49 V N 0.631 120.613 119.914 0.114 0.000 2.380 49 V HA 0.476 4.607 4.120 0.019 0.000 0.286 49 V C -0.516 175.628 176.094 0.084 0.000 1.015 49 V CA -0.555 61.795 62.300 0.083 0.000 0.834 49 V CB 1.433 33.325 31.823 0.115 0.000 1.009 49 V HN 0.067 nan 8.190 nan 0.000 0.428 50 S N 6.160 121.878 115.700 0.030 0.000 2.569 50 S HA 0.704 5.186 4.470 0.019 0.000 0.280 50 S C -2.931 171.637 174.600 -0.054 0.000 1.111 50 S CA -1.136 57.093 58.200 0.049 0.000 0.887 50 S CB 2.942 66.189 63.200 0.078 0.000 1.095 50 S HN 0.578 nan 8.310 nan 0.000 0.476 51 P HA 0.401 nan 4.420 nan 0.000 0.284 51 P C -1.026 176.282 177.300 0.012 0.000 1.253 51 P CA -0.485 62.567 63.100 -0.081 0.000 0.800 51 P CB 0.287 31.988 31.700 0.002 0.000 0.961 52 F N 1.309 121.291 119.950 0.054 0.000 2.459 52 F HA 0.041 4.576 4.527 0.013 0.000 0.346 52 F C 1.924 177.728 175.800 0.007 0.000 1.128 52 F CA 0.173 58.207 58.000 0.057 0.000 1.268 52 F CB -0.368 38.648 39.000 0.027 0.000 1.161 52 F HN 0.304 nan 8.300 nan 0.000 0.583 53 D N 0.366 120.928 120.400 0.270 0.000 2.123 53 D HA -0.238 4.413 4.640 0.019 0.000 0.196 53 D C 2.046 178.418 176.300 0.121 0.000 0.992 53 D CA 2.221 56.322 54.000 0.169 0.000 0.833 53 D CB -0.528 40.361 40.800 0.148 0.000 0.954 53 D HN 0.805 nan 8.370 nan 0.000 0.455 54 H N 0.400 119.511 119.070 0.067 0.000 2.456 54 H HA -0.005 4.560 4.556 0.016 0.000 0.296 54 H C 1.473 176.836 175.328 0.059 0.000 1.079 54 H CA 1.972 58.013 56.048 -0.012 0.000 1.322 54 H CB -0.203 29.433 29.762 -0.210 0.000 1.388 54 H HN 0.075 nan 8.280 nan 0.000 0.538 55 S N 0.313 115.796 115.700 -0.363 0.000 2.629 55 S HA 0.141 4.622 4.470 0.019 0.000 0.236 55 S C 0.744 175.332 174.600 -0.021 0.000 1.010 55 S CA -0.705 57.413 58.200 -0.136 0.000 0.981 55 S CB -0.036 63.076 63.200 -0.147 0.000 0.919 55 S HN 0.642 nan 8.310 nan 0.000 0.514 56 R N 1.248 121.746 120.500 -0.004 0.000 2.643 56 R HA 0.314 4.666 4.340 0.019 0.000 0.270 56 R C -0.376 175.917 176.300 -0.012 0.000 1.061 56 R CA -0.506 55.594 56.100 0.000 0.000 1.107 56 R CB 0.171 30.502 30.300 0.051 0.000 0.999 56 R HN 0.113 nan 8.270 nan 0.000 0.460 57 I N 2.679 123.213 120.570 -0.060 0.000 2.416 57 I HA 0.134 4.315 4.170 0.019 0.000 0.288 57 I C 0.387 176.464 176.117 -0.067 0.000 1.051 57 I CA -0.296 60.965 61.300 -0.065 0.000 1.375 57 I CB 1.083 39.015 38.000 -0.115 0.000 1.407 57 I HN 0.641 nan 8.210 nan 0.000 0.516 58 K N 6.670 127.068 120.400 -0.003 0.000 2.183 58 K HA 0.516 4.848 4.320 0.019 0.000 0.274 58 K C -0.536 176.093 176.600 0.048 0.000 1.009 58 K CA -0.672 55.633 56.287 0.029 0.000 0.888 58 K CB 1.634 34.181 32.500 0.079 0.000 1.078 58 K HN 0.413 nan 8.250 nan 0.000 0.459 59 L N 3.144 124.366 121.223 -0.001 0.000 2.439 59 L HA 0.122 4.473 4.340 0.019 0.000 0.269 59 L C 0.664 177.630 176.870 0.161 0.000 1.179 59 L CA -0.226 54.609 54.840 -0.008 0.000 0.828 59 L CB 0.248 42.268 42.059 -0.065 0.000 1.106 59 L HN 0.626 nan 8.230 nan 0.000 0.467 60 H N 2.122 121.198 119.070 0.011 0.000 2.768 60 H HA 0.124 4.690 4.556 0.016 0.000 0.228 60 H C -0.235 175.107 175.328 0.024 0.000 1.812 60 H CA -0.249 55.813 56.048 0.024 0.000 1.273 60 H CB 0.189 29.977 29.762 0.044 0.000 1.631 60 H HN 0.479 nan 8.280 nan 0.000 0.526 61 Q N 1.897 121.771 119.800 0.123 0.000 2.333 61 Q HA 0.047 4.398 4.340 0.019 0.000 0.267 61 Q C 0.785 176.817 176.000 0.053 0.000 1.012 61 Q CA -0.770 55.075 55.803 0.071 0.000 0.824 61 Q CB 1.312 30.070 28.738 0.034 0.000 1.290 61 Q HN 0.525 nan 8.270 nan 0.000 0.449 62 E N 2.570 122.797 120.200 0.046 0.000 2.170 62 E HA -0.144 4.217 4.350 0.019 0.000 0.191 62 E C 0.389 177.008 176.600 0.031 0.000 0.981 62 E CA 0.867 57.287 56.400 0.034 0.000 0.830 62 E CB 0.108 29.826 29.700 0.030 0.000 0.775 62 E HN 0.760 nan 8.360 nan 0.000 0.470 63 D N 1.744 122.164 120.400 0.033 0.000 2.119 63 D HA -0.141 4.511 4.640 0.019 0.000 0.199 63 D C 0.207 176.522 176.300 0.026 0.000 0.987 63 D CA 1.288 55.307 54.000 0.032 0.000 0.858 63 D CB 0.092 40.917 40.800 0.041 0.000 1.008 63 D HN 0.054 nan 8.370 nan 0.000 0.450 64 N N -0.636 118.074 118.700 0.016 0.000 2.480 64 N HA 0.103 4.854 4.740 0.019 0.000 0.289 64 N C -1.366 174.139 175.510 -0.010 0.000 1.073 64 N CA -0.449 52.609 53.050 0.013 0.000 0.885 64 N CB 1.622 40.116 38.487 0.011 0.000 1.421 64 N HN 0.090 nan 8.380 nan 0.000 0.503 65 D N 1.914 122.328 120.400 0.024 0.000 2.319 65 D HA -0.032 4.619 4.640 0.019 0.000 0.230 65 D C -0.063 176.239 176.300 0.003 0.000 1.094 65 D CA -0.004 54.004 54.000 0.013 0.000 0.856 65 D CB -0.539 40.289 40.800 0.047 0.000 0.915 65 D HN 0.412 nan 8.370 nan 0.000 0.517 66 Y N 0.896 121.135 120.300 -0.101 0.000 2.316 66 Y HA 0.456 5.011 4.550 0.007 0.000 0.331 66 Y C -0.545 175.275 175.900 -0.132 0.000 1.083 66 Y CA -0.853 57.192 58.100 -0.091 0.000 1.206 66 Y CB 0.540 38.965 38.460 -0.058 0.000 1.195 66 Y HN 0.010 nan 8.280 nan 0.000 0.497 67 I N 6.102 126.048 120.570 -1.040 0.000 2.722 67 I HA 0.271 4.452 4.170 0.019 0.000 0.295 67 I C -1.288 174.187 176.117 -1.069 0.000 1.161 67 I CA -0.908 59.896 61.300 -0.826 0.000 1.032 67 I CB 1.658 39.430 38.000 -0.381 0.000 1.244 67 I HN 0.640 nan 8.210 nan 0.000 0.421 68 N N 6.247 124.561 118.700 -0.643 0.000 2.605 68 N HA 0.503 5.255 4.740 0.019 0.000 0.258 68 N C -1.227 174.162 175.510 -0.202 0.000 1.156 68 N CA 0.254 53.118 53.050 -0.309 0.000 1.008 68 N CB 0.352 38.817 38.487 -0.037 0.000 1.354 68 N HN 0.680 nan 8.380 nan 0.000 0.509 69 A N 1.633 124.327 122.820 -0.210 0.000 2.589 69 A HA 0.634 4.965 4.320 0.019 0.000 0.296 69 A C -1.081 176.439 177.584 -0.106 0.000 1.062 69 A CA -0.645 51.306 52.037 -0.143 0.000 0.686 69 A CB 1.148 20.041 19.000 -0.177 0.000 1.282 69 A HN 0.345 nan 8.150 nan 0.000 0.404 70 S N 0.407 116.068 115.700 -0.064 0.000 2.536 70 S HA 0.612 5.094 4.470 0.019 0.000 0.287 70 S C -1.044 173.555 174.600 -0.000 0.000 1.101 70 S CA -0.501 57.684 58.200 -0.026 0.000 0.950 70 S CB 1.575 64.766 63.200 -0.015 0.000 1.056 70 S HN 1.130 nan 8.310 nan 0.000 0.481 71 L N 3.573 124.804 121.223 0.014 0.000 2.261 71 L HA 0.531 4.882 4.340 0.019 0.000 0.289 71 L C -1.352 175.489 176.870 -0.048 0.000 1.059 71 L CA -0.254 54.579 54.840 -0.011 0.000 0.816 71 L CB -0.080 41.968 42.059 -0.018 0.000 1.191 71 L HN 0.486 nan 8.230 nan 0.000 0.431 72 I N 5.655 126.180 120.570 -0.075 0.000 2.291 72 I HA 0.277 4.459 4.170 0.019 0.000 0.292 72 I C 0.211 176.071 176.117 -0.428 0.000 1.064 72 I CA -0.057 61.101 61.300 -0.237 0.000 1.269 72 I CB 0.574 38.619 38.000 0.074 0.000 1.418 72 I HN 0.527 nan 8.210 nan 0.000 0.485 73 K N 7.165 126.970 120.400 -0.993 0.000 2.334 73 K HA 0.419 4.750 4.320 0.019 0.000 0.265 73 K C -0.833 175.484 176.600 -0.472 0.000 1.039 73 K CA -0.597 55.341 56.287 -0.582 0.000 0.920 73 K CB 0.553 32.810 32.500 -0.406 0.000 1.160 73 K HN 0.328 nan 8.250 nan 0.000 0.451 74 M N 3.972 123.447 119.600 -0.209 0.000 2.261 74 M HA 0.084 4.575 4.480 0.019 0.000 0.349 74 M C 0.926 177.208 176.300 -0.030 0.000 1.305 74 M CA 0.141 55.410 55.300 -0.053 0.000 1.240 74 M CB 0.495 33.119 32.600 0.039 0.000 1.394 74 M HN 0.740 nan 8.290 nan 0.000 0.438 75 E N 2.556 122.763 120.200 0.013 0.000 2.013 75 E HA -0.252 4.109 4.350 0.019 0.000 0.202 75 E C 1.466 178.075 176.600 0.015 0.000 1.018 75 E CA 2.004 58.416 56.400 0.020 0.000 0.834 75 E CB 0.198 29.933 29.700 0.059 0.000 0.770 75 E HN 0.776 nan 8.360 nan 0.000 0.459 76 E N -0.328 119.892 120.200 0.034 0.000 2.085 76 E HA -0.210 4.151 4.350 0.019 0.000 0.194 76 E C 1.821 178.430 176.600 0.015 0.000 0.994 76 E CA 1.083 57.499 56.400 0.027 0.000 0.801 76 E CB -0.156 29.568 29.700 0.039 0.000 0.743 76 E HN 0.311 nan 8.360 nan 0.000 0.453 77 A N 0.209 123.039 122.820 0.017 0.000 2.119 77 A HA -0.116 4.215 4.320 0.019 0.000 0.217 77 A C 0.810 178.378 177.584 -0.026 0.000 1.153 77 A CA 0.976 53.017 52.037 0.006 0.000 0.692 77 A CB -0.181 18.836 19.000 0.028 0.000 0.799 77 A HN 0.452 nan 8.150 nan 0.000 0.458 78 Q N -1.884 117.893 119.800 -0.038 0.000 2.478 78 Q HA -0.206 4.146 4.340 0.019 0.000 0.286 78 Q C -0.059 175.873 176.000 -0.113 0.000 1.299 78 Q CA 1.104 56.868 55.803 -0.064 0.000 0.826 78 Q CB -1.405 27.304 28.738 -0.049 0.000 1.199 78 Q HN 0.784 nan 8.270 nan 0.000 0.451 79 R N -0.271 120.133 120.500 -0.159 0.000 2.626 79 R HA 0.639 4.991 4.340 0.019 0.000 0.274 79 R C -1.397 174.662 176.300 -0.401 0.000 1.031 79 R CA -0.367 55.554 56.100 -0.298 0.000 0.898 79 R CB 1.971 32.053 30.300 -0.363 0.000 1.222 79 R HN 0.052 nan 8.270 nan 0.000 0.455 80 S N 1.809 117.223 115.700 -0.477 0.000 2.536 80 S HA 0.654 5.136 4.470 0.019 0.000 0.298 80 S C -1.717 172.569 174.600 -0.523 0.000 1.083 80 S CA -0.493 57.467 58.200 -0.401 0.000 0.995 80 S CB 1.111 64.175 63.200 -0.226 0.000 1.058 80 S HN 0.441 nan 8.310 nan 0.000 0.488 81 Y N 0.256 120.512 120.300 -0.074 0.000 2.553 81 Y HA 0.601 5.161 4.550 0.018 0.000 0.347 81 Y C -0.436 175.433 175.900 -0.051 0.000 1.019 81 Y CA -0.951 57.130 58.100 -0.032 0.000 1.032 81 Y CB 1.077 39.547 38.460 0.017 0.000 1.284 81 Y HN 0.437 nan 8.280 nan 0.000 0.466 82 I N 3.490 124.133 120.570 0.121 0.000 2.362 82 I HA 0.301 4.483 4.170 0.019 0.000 0.289 82 I C -1.298 174.843 176.117 0.041 0.000 0.994 82 I CA -0.598 60.720 61.300 0.030 0.000 1.158 82 I CB 1.049 39.018 38.000 -0.052 0.000 1.315 82 I HN 0.302 nan 8.210 nan 0.000 0.451 83 L N 6.162 127.401 121.223 0.027 0.000 2.307 83 L HA 0.634 4.986 4.340 0.019 0.000 0.284 83 L C 0.130 176.995 176.870 -0.008 0.000 1.023 83 L CA 0.132 54.981 54.840 0.015 0.000 0.810 83 L CB 1.757 43.819 42.059 0.005 0.000 1.231 83 L HN 0.523 nan 8.230 nan 0.000 0.423 84 T N 1.485 116.048 114.554 0.014 0.000 2.841 84 T HA 0.465 4.826 4.350 0.019 0.000 0.296 84 T C -1.042 173.669 174.700 0.020 0.000 1.166 84 T CA -0.665 61.430 62.100 -0.009 0.000 1.007 84 T CB 1.375 70.223 68.868 -0.034 0.000 1.253 84 T HN 0.658 nan 8.240 nan 0.000 0.511 85 Q N 1.018 120.806 119.800 -0.019 0.000 2.396 85 Q HA 0.586 4.937 4.340 0.019 0.000 0.221 85 Q C 0.516 176.429 176.000 -0.145 0.000 1.025 85 Q CA -0.838 54.957 55.803 -0.014 0.000 0.946 85 Q CB 0.211 28.944 28.738 -0.008 0.000 1.224 85 Q HN 0.751 nan 8.270 nan 0.000 0.539 86 G N 1.687 110.416 108.800 -0.119 0.000 2.361 86 G HA2 0.322 4.294 3.960 0.019 0.000 0.260 86 G HA3 0.322 4.294 3.960 0.019 0.000 0.260 86 G C -2.398 172.289 174.900 -0.355 0.000 1.261 86 G CA -1.077 43.829 45.100 -0.323 0.000 0.897 86 G HN 0.458 nan 8.290 nan 0.000 0.499 87 P HA 0.026 nan 4.420 nan 0.000 0.265 87 P C 0.108 177.281 177.300 -0.212 0.000 1.187 87 P CA 0.161 63.001 63.100 -0.433 0.000 0.766 87 P CB 0.640 31.889 31.700 -0.751 0.000 0.820 88 L N 5.722 126.864 121.223 -0.135 0.000 2.431 88 L HA 0.319 4.670 4.340 0.019 0.000 0.260 88 L C -1.199 175.642 176.870 -0.048 0.000 1.098 88 L CA -2.018 52.774 54.840 -0.080 0.000 0.800 88 L CB 0.633 42.656 42.059 -0.060 0.000 1.210 88 L HN 0.272 nan 8.230 nan 0.000 0.465 89 P HA -0.149 nan 4.420 nan 0.000 0.217 89 P C 0.537 177.835 177.300 -0.002 0.000 1.148 89 P CA 1.224 64.322 63.100 -0.003 0.000 0.828 89 P CB 0.023 31.719 31.700 -0.007 0.000 0.783 90 N N -1.962 116.727 118.700 -0.019 0.000 2.336 90 N HA -0.004 4.748 4.740 0.019 0.000 0.189 90 N C 0.644 176.073 175.510 -0.135 0.000 1.113 90 N CA 0.906 53.933 53.050 -0.038 0.000 0.858 90 N CB -0.869 37.620 38.487 0.004 0.000 0.970 90 N HN 0.168 nan 8.380 nan 0.000 0.471 91 T N -4.421 110.063 114.554 -0.117 0.000 3.145 91 T HA 0.235 4.596 4.350 0.019 0.000 0.281 91 T C 1.368 175.966 174.700 -0.171 0.000 1.003 91 T CA -0.319 61.675 62.100 -0.177 0.000 0.901 91 T CB -0.939 67.962 68.868 0.056 0.000 1.112 91 T HN 0.090 nan 8.240 nan 0.000 0.535 92 C N 1.469 120.704 119.300 -0.108 0.000 2.435 92 C HA 0.199 4.671 4.460 0.019 0.000 0.279 92 C C 3.013 177.880 174.990 -0.205 0.000 1.321 92 C CA 0.890 59.867 59.018 -0.070 0.000 1.752 92 C CB -1.278 26.605 27.740 0.237 0.000 1.959 92 C HN 0.792 nan 8.230 nan 0.000 0.500 93 G N -0.617 108.098 108.800 -0.142 0.000 2.408 93 G HA2 -0.174 3.798 3.960 0.019 0.000 0.217 93 G HA3 -0.174 3.798 3.960 0.019 0.000 0.217 93 G C 1.124 175.991 174.900 -0.056 0.000 1.150 93 G CA 0.691 45.715 45.100 -0.126 0.000 0.776 93 G HN 0.720 nan 8.290 nan 0.000 0.542 94 H N -1.163 117.895 119.070 -0.019 0.000 2.353 94 H HA -0.045 4.529 4.556 0.029 0.000 0.300 94 H C 2.205 177.466 175.328 -0.112 0.000 1.090 94 H CA 1.086 57.103 56.048 -0.051 0.000 1.327 94 H CB -0.139 29.591 29.762 -0.053 0.000 1.383 94 H HN 0.363 nan 8.280 nan 0.000 0.508 95 F N 0.478 120.297 119.950 -0.220 0.000 2.069 95 F HA -0.258 4.280 4.527 0.019 0.000 0.298 95 F C 1.624 177.160 175.800 -0.440 0.000 1.113 95 F CA 1.503 59.234 58.000 -0.448 0.000 1.214 95 F CB -0.472 38.074 39.000 -0.755 0.000 0.978 95 F HN 0.118 nan 8.300 nan 0.000 0.474 96 W N 0.812 122.073 121.300 -0.066 0.000 2.425 96 W HA -0.075 4.596 4.660 0.019 0.000 0.277 96 W C 2.538 179.011 176.519 -0.076 0.000 1.231 96 W CA 1.024 58.304 57.345 -0.109 0.000 1.248 96 W CB -0.428 28.903 29.460 -0.216 0.000 1.117 96 W HN 0.160 nan 8.180 nan 0.000 0.568 97 E N 0.799 121.064 120.200 0.108 0.000 2.072 97 E HA -0.283 4.079 4.350 0.019 0.000 0.191 97 E C 2.140 178.751 176.600 0.018 0.000 0.985 97 E CA 1.551 58.005 56.400 0.091 0.000 0.801 97 E CB -0.331 29.409 29.700 0.066 0.000 0.750 97 E HN 0.307 nan 8.360 nan 0.000 0.452 98 M N 0.355 119.880 119.600 -0.125 0.000 2.086 98 M HA -0.156 4.336 4.480 0.019 0.000 0.261 98 M C 2.109 178.283 176.300 -0.210 0.000 1.067 98 M CA 1.350 56.518 55.300 -0.221 0.000 1.116 98 M CB 0.003 32.403 32.600 -0.332 0.000 1.348 98 M HN 0.063 nan 8.290 nan 0.000 0.407 99 V N 0.240 119.998 119.914 -0.260 0.000 2.287 99 V HA -0.328 3.803 4.120 0.019 0.000 0.248 99 V C 2.158 178.256 176.094 0.006 0.000 1.053 99 V CA 2.332 64.538 62.300 -0.156 0.000 1.027 99 V CB -1.099 30.699 31.823 -0.042 0.000 0.646 99 V HN 0.772 nan 8.190 nan 0.000 0.447 100 W N 1.152 122.440 121.300 -0.021 0.000 2.353 100 W HA -0.167 4.502 4.660 0.015 0.000 0.319 100 W C 2.410 178.896 176.519 -0.054 0.000 1.207 100 W CA 2.097 59.441 57.345 -0.002 0.000 1.291 100 W CB -0.329 29.145 29.460 0.022 0.000 1.159 100 W HN 0.359 nan 8.180 nan 0.000 0.478 101 E N -0.267 120.005 120.200 0.119 0.000 2.118 101 E HA -0.261 4.100 4.350 0.019 0.000 0.195 101 E C 1.935 178.442 176.600 -0.155 0.000 0.992 101 E CA 1.196 57.551 56.400 -0.075 0.000 0.804 101 E CB -0.260 29.205 29.700 -0.391 0.000 0.741 101 E HN 0.217 nan 8.360 nan 0.000 0.458 102 Q N 0.159 119.864 119.800 -0.158 0.000 2.403 102 Q HA 0.037 4.389 4.340 0.019 0.000 0.203 102 Q C -0.023 175.902 176.000 -0.125 0.000 0.932 102 Q CA 0.277 56.004 55.803 -0.127 0.000 0.945 102 Q CB 0.342 29.000 28.738 -0.133 0.000 1.045 102 Q HN 0.226 nan 8.270 nan 0.000 0.511 103 K N 0.195 120.484 120.400 -0.186 0.000 3.129 103 K HA -0.109 4.222 4.320 0.019 0.000 0.273 103 K C -0.490 176.032 176.600 -0.131 0.000 1.123 103 K CA 0.353 56.514 56.287 -0.210 0.000 0.800 103 K CB -2.008 30.400 32.500 -0.153 0.000 1.238 103 K HN 0.062 nan 8.250 nan 0.000 0.492 104 S N 0.208 115.837 115.700 -0.118 0.000 2.576 104 S HA 0.192 4.673 4.470 0.019 0.000 0.276 104 S C 1.271 175.817 174.600 -0.090 0.000 1.339 104 S CA -0.378 57.775 58.200 -0.077 0.000 1.039 104 S CB 1.628 64.783 63.200 -0.075 0.000 0.902 104 S HN 0.458 nan 8.310 nan 0.000 0.516 105 R N 1.483 121.909 120.500 -0.123 0.000 2.250 105 R HA 0.291 4.643 4.340 0.019 0.000 0.194 105 R C 0.592 176.868 176.300 -0.040 0.000 0.927 105 R CA 0.673 56.641 56.100 -0.220 0.000 1.052 105 R CB -0.065 29.826 30.300 -0.681 0.000 1.055 105 R HN 0.664 nan 8.270 nan 0.000 0.537 106 G N -0.371 108.454 108.800 0.041 0.000 2.563 106 G HA2 0.587 4.558 3.960 0.019 0.000 0.302 106 G HA3 0.587 4.558 3.960 0.019 0.000 0.302 106 G C -1.744 173.269 174.900 0.187 0.000 1.301 106 G CA -0.512 44.697 45.100 0.181 0.000 0.965 106 G HN 0.003 nan 8.290 nan 0.000 0.480 107 V N 0.951 121.023 119.914 0.262 0.000 2.531 107 V HA 0.469 4.600 4.120 0.019 0.000 0.301 107 V C -0.440 175.725 176.094 0.119 0.000 1.034 107 V CA -0.681 61.760 62.300 0.234 0.000 0.865 107 V CB 1.782 33.873 31.823 0.446 0.000 0.995 107 V HN 0.565 nan 8.190 nan 0.000 0.424 108 V N 6.153 126.074 119.914 0.012 0.000 2.347 108 V HA 0.475 4.607 4.120 0.019 0.000 0.280 108 V C -0.060 175.860 176.094 -0.290 0.000 1.021 108 V CA -0.306 61.919 62.300 -0.125 0.000 0.847 108 V CB 1.458 33.066 31.823 -0.358 0.000 0.990 108 V HN 0.906 nan 8.190 nan 0.000 0.444 109 M N 5.462 124.851 119.600 -0.352 0.000 2.149 109 M HA 0.451 4.943 4.480 0.019 0.000 0.342 109 M C -0.628 175.526 176.300 -0.244 0.000 1.068 109 M CA -0.547 54.397 55.300 -0.594 0.000 0.991 109 M CB 1.267 33.522 32.600 -0.576 0.000 1.596 109 M HN 0.469 nan 8.290 nan 0.000 0.439 110 L N 4.339 125.354 121.223 -0.347 0.000 2.693 110 L HA 0.292 4.644 4.340 0.019 0.000 0.235 110 L C 0.373 177.159 176.870 -0.139 0.000 1.127 110 L CA 0.280 54.976 54.840 -0.240 0.000 0.914 110 L CB -0.839 40.902 42.059 -0.530 0.000 1.193 110 L HN 0.739 nan 8.230 nan 0.000 0.502 111 N N -0.366 118.306 118.700 -0.046 0.000 2.815 111 N HA 0.381 5.132 4.740 0.019 0.000 0.315 111 N C -0.458 175.232 175.510 0.300 0.000 1.320 111 N CA -0.678 52.411 53.050 0.065 0.000 0.846 111 N CB 1.568 40.069 38.487 0.023 0.000 1.344 111 N HN -0.127 nan 8.380 nan 0.000 0.593 112 R N -0.488 120.175 120.500 0.270 0.000 2.711 112 R HA 0.418 4.769 4.340 0.019 0.000 0.284 112 R C 1.093 177.547 176.300 0.256 0.000 0.968 112 R CA -0.840 55.471 56.100 0.350 0.000 0.924 112 R CB 2.039 32.486 30.300 0.245 0.000 1.162 112 R HN 0.326 nan 8.270 nan 0.000 0.465 113 V N 1.681 121.754 119.914 0.265 0.000 2.392 113 V HA -0.184 3.948 4.120 0.019 0.000 0.249 113 V C 0.850 177.010 176.094 0.110 0.000 1.059 113 V CA 1.621 64.016 62.300 0.159 0.000 1.051 113 V CB -0.319 31.552 31.823 0.081 0.000 0.658 113 V HN 0.618 nan 8.190 nan 0.000 0.455 114 M N 0.096 119.763 119.600 0.112 0.000 2.134 114 M HA 0.438 4.930 4.480 0.019 0.000 0.310 114 M C -0.808 175.549 176.300 0.096 0.000 0.966 114 M CA 0.058 55.409 55.300 0.085 0.000 0.922 114 M CB 1.632 34.270 32.600 0.063 0.000 1.537 114 M HN 0.058 nan 8.290 nan 0.000 0.424 115 E N 4.278 124.533 120.200 0.092 0.000 2.207 115 E HA 0.360 4.721 4.350 0.019 0.000 0.250 115 E C -0.834 175.815 176.600 0.082 0.000 0.890 115 E CA -0.328 56.127 56.400 0.093 0.000 0.749 115 E CB 0.777 30.537 29.700 0.100 0.000 1.193 115 E HN 0.679 nan 8.360 nan 0.000 0.423 116 K N 1.743 122.186 120.400 0.072 0.000 3.125 116 K HA -0.248 4.083 4.320 0.019 0.000 0.268 116 K C 0.575 177.208 176.600 0.054 0.000 1.078 116 K CA 0.464 56.788 56.287 0.062 0.000 0.775 116 K CB -1.545 30.994 32.500 0.066 0.000 1.253 116 K HN 1.014 nan 8.250 nan 0.000 0.486 117 G N -0.494 108.337 108.800 0.051 0.000 2.179 117 G HA2 -0.337 3.634 3.960 0.019 0.000 0.260 117 G HA3 -0.337 3.634 3.960 0.019 0.000 0.260 117 G C -0.117 174.810 174.900 0.045 0.000 0.977 117 G CA 0.465 45.590 45.100 0.043 0.000 0.641 117 G HN 0.665 nan 8.290 nan 0.000 0.533 118 S N 0.113 115.847 115.700 0.057 0.000 2.532 118 S HA 0.694 5.175 4.470 0.019 0.000 0.299 118 S C 0.120 174.760 174.600 0.066 0.000 1.105 118 S CA -0.903 57.333 58.200 0.061 0.000 1.018 118 S CB 0.691 63.936 63.200 0.075 0.000 1.021 118 S HN 0.427 nan 8.310 nan 0.000 0.483 119 L N 5.581 126.836 121.223 0.053 0.000 2.369 119 L HA 0.345 4.697 4.340 0.019 0.000 0.279 119 L C 1.141 178.047 176.870 0.060 0.000 1.108 119 L CA 0.228 55.098 54.840 0.050 0.000 0.852 119 L CB 0.507 42.581 42.059 0.025 0.000 1.169 119 L HN 0.745 nan 8.230 nan 0.000 0.452 120 K N 1.765 122.215 120.400 0.083 0.000 2.361 120 K HA 0.142 4.473 4.320 0.019 0.000 0.194 120 K C 0.242 176.888 176.600 0.078 0.000 1.032 120 K CA 0.261 56.608 56.287 0.101 0.000 1.048 120 K CB 0.430 33.004 32.500 0.125 0.000 0.842 120 K HN 0.624 nan 8.250 nan 0.000 0.526 121 C N -0.214 119.130 119.300 0.073 0.000 3.283 121 C HA 0.657 5.129 4.460 0.019 0.000 0.359 121 C C -0.954 174.073 174.990 0.061 0.000 1.160 121 C CA -1.001 58.056 59.018 0.066 0.000 1.232 121 C CB 0.905 28.744 27.740 0.165 0.000 1.571 121 C HN 0.426 nan 8.230 nan 0.000 0.522 122 A N 2.945 125.788 122.820 0.038 0.000 2.351 122 A HA 0.539 4.871 4.320 0.019 0.000 0.257 122 A C 0.068 177.680 177.584 0.046 0.000 1.087 122 A CA 0.091 52.146 52.037 0.030 0.000 0.798 122 A CB 0.306 19.318 19.000 0.020 0.000 1.033 122 A HN 1.007 nan 8.150 nan 0.000 0.488 123 Q N 1.377 121.119 119.800 -0.097 0.000 2.641 123 Q HA 0.200 4.552 4.340 0.019 0.000 0.225 123 Q C -0.207 175.651 176.000 -0.237 0.000 1.309 123 Q CA 0.380 55.966 55.803 -0.362 0.000 0.935 123 Q CB -0.663 27.850 28.738 -0.375 0.000 1.557 123 Q HN 0.711 nan 8.270 nan 0.000 0.563 124 Y N 1.087 121.331 120.300 -0.094 0.000 2.490 124 Y HA 0.328 4.891 4.550 0.022 0.000 0.281 124 Y C -0.606 175.631 175.900 0.563 0.000 1.174 124 Y CA -1.168 57.062 58.100 0.216 0.000 1.295 124 Y CB -0.414 38.061 38.460 0.025 0.000 1.062 124 Y HN 0.383 nan 8.280 nan 0.000 0.522 125 W N -0.246 120.967 121.300 -0.145 0.000 2.950 125 W HA 0.794 5.464 4.660 0.017 0.000 0.340 125 W C -3.283 173.173 176.519 -0.104 0.000 1.139 125 W CA -3.393 53.907 57.345 -0.075 0.000 1.188 125 W CB 0.579 29.858 29.460 -0.301 0.000 1.426 125 W HN -0.347 nan 8.180 nan 0.000 0.531 126 P HA 0.095 nan 4.420 nan 0.000 0.271 126 P C 0.114 177.374 177.300 -0.067 0.000 1.216 126 P CA 0.131 63.178 63.100 -0.087 0.000 0.771 126 P CB 1.134 32.816 31.700 -0.030 0.000 0.864 127 Q N 1.024 120.733 119.800 -0.153 0.000 2.354 127 Q HA 0.056 4.408 4.340 0.019 0.000 0.203 127 Q C 0.080 176.076 176.000 -0.007 0.000 0.933 127 Q CA 0.920 56.679 55.803 -0.073 0.000 0.901 127 Q CB 0.186 28.842 28.738 -0.138 0.000 1.007 127 Q HN 0.460 nan 8.270 nan 0.000 0.495 128 K N -0.109 120.274 120.400 -0.029 0.000 2.371 128 K HA 0.179 4.511 4.320 0.019 0.000 0.251 128 K C -0.214 176.375 176.600 -0.018 0.000 0.934 128 K CA -0.385 55.892 56.287 -0.018 0.000 0.798 128 K CB 1.837 34.319 32.500 -0.032 0.000 1.204 128 K HN -0.175 nan 8.250 nan 0.000 0.427 129 E N 1.549 121.743 120.200 -0.010 0.000 2.070 129 E HA -0.260 4.101 4.350 0.019 0.000 0.197 129 E C 1.402 177.986 176.600 -0.026 0.000 1.004 129 E CA 1.712 58.103 56.400 -0.014 0.000 0.805 129 E CB 0.139 29.832 29.700 -0.011 0.000 0.744 129 E HN 0.606 nan 8.360 nan 0.000 0.451 130 E N 0.901 121.084 120.200 -0.028 0.000 2.511 130 E HA -0.110 4.252 4.350 0.019 0.000 0.196 130 E C -0.047 176.526 176.600 -0.044 0.000 1.066 130 E CA 0.624 57.004 56.400 -0.033 0.000 0.871 130 E CB 0.052 29.735 29.700 -0.029 0.000 0.863 130 E HN 0.078 nan 8.360 nan 0.000 0.520 131 K N 2.576 122.945 120.400 -0.052 0.000 2.562 131 K HA 0.085 4.416 4.320 0.019 0.000 0.206 131 K C -0.066 176.484 176.600 -0.085 0.000 1.033 131 K CA -0.397 55.849 56.287 -0.069 0.000 1.029 131 K CB 0.914 33.371 32.500 -0.073 0.000 1.393 131 K HN 0.161 nan 8.250 nan 0.000 0.539 132 E N 3.063 123.211 120.200 -0.087 0.000 2.392 132 E HA 0.157 4.518 4.350 0.019 0.000 0.256 132 E C -0.433 176.072 176.600 -0.158 0.000 1.145 132 E CA -0.106 56.231 56.400 -0.104 0.000 0.929 132 E CB 0.959 30.605 29.700 -0.091 0.000 0.998 132 E HN 0.254 nan 8.360 nan 0.000 0.442 133 M N 1.091 120.565 119.600 -0.210 0.000 2.436 133 M HA 0.422 4.914 4.480 0.019 0.000 0.331 133 M C -0.524 175.494 176.300 -0.470 0.000 1.135 133 M CA -0.920 54.151 55.300 -0.382 0.000 0.987 133 M CB 1.747 34.055 32.600 -0.486 0.000 1.687 133 M HN 0.336 nan 8.290 nan 0.000 0.445 134 I N 2.688 122.935 120.570 -0.537 0.000 2.436 134 I HA 0.359 4.541 4.170 0.019 0.000 0.289 134 I C -1.237 174.561 176.117 -0.531 0.000 1.010 134 I CA -0.450 60.615 61.300 -0.393 0.000 1.098 134 I CB 1.430 39.309 38.000 -0.200 0.000 1.266 134 I HN 0.586 nan 8.210 nan 0.000 0.434 135 F N 4.911 124.853 119.950 -0.015 0.000 2.303 135 F HA 0.351 4.890 4.527 0.020 0.000 0.368 135 F C 1.614 177.413 175.800 -0.002 0.000 1.105 135 F CA -0.449 57.559 58.000 0.014 0.000 1.153 135 F CB 0.618 39.662 39.000 0.072 0.000 1.362 135 F HN 0.510 nan 8.300 nan 0.000 0.511 136 E N 1.252 121.498 120.200 0.076 0.000 2.110 136 E HA -0.213 4.149 4.350 0.019 0.000 0.193 136 E C 1.666 178.307 176.600 0.068 0.000 0.988 136 E CA 1.497 57.925 56.400 0.045 0.000 0.804 136 E CB 0.037 29.742 29.700 0.009 0.000 0.745 136 E HN 0.683 nan 8.360 nan 0.000 0.458 137 D N 0.108 120.563 120.400 0.093 0.000 2.178 137 D HA -0.136 4.516 4.640 0.019 0.000 0.202 137 D C 1.706 178.069 176.300 0.104 0.000 0.974 137 D CA 1.697 55.752 54.000 0.091 0.000 0.841 137 D CB -0.450 40.403 40.800 0.088 0.000 0.953 137 D HN 0.214 nan 8.370 nan 0.000 0.478 138 T N -4.064 110.565 114.554 0.125 0.000 3.085 138 T HA 0.140 4.501 4.350 0.019 0.000 0.264 138 T C 0.472 175.205 174.700 0.055 0.000 1.019 138 T CA -0.145 62.016 62.100 0.102 0.000 0.910 138 T CB -0.497 68.444 68.868 0.121 0.000 1.059 138 T HN 0.035 nan 8.240 nan 0.000 0.542 139 N N 0.780 119.515 118.700 0.058 0.000 2.714 139 N HA -0.127 4.624 4.740 0.019 0.000 0.253 139 N C -1.062 174.433 175.510 -0.025 0.000 1.024 139 N CA 0.385 53.440 53.050 0.008 0.000 0.726 139 N CB -1.813 36.658 38.487 -0.026 0.000 0.908 139 N HN 0.711 nan 8.380 nan 0.000 0.542 140 L N -0.428 120.833 121.223 0.062 0.000 2.354 140 L HA 0.547 4.898 4.340 0.019 0.000 0.264 140 L C 0.259 177.196 176.870 0.111 0.000 1.008 140 L CA -0.880 53.990 54.840 0.050 0.000 0.819 140 L CB 2.087 44.212 42.059 0.110 0.000 1.339 140 L HN 0.082 nan 8.230 nan 0.000 0.420 141 K N 2.004 122.416 120.400 0.020 0.000 2.316 141 K HA 0.751 5.083 4.320 0.019 0.000 0.251 141 K C -1.879 174.700 176.600 -0.034 0.000 0.934 141 K CA -0.656 55.617 56.287 -0.023 0.000 0.802 141 K CB 2.147 34.612 32.500 -0.058 0.000 1.171 141 K HN 0.401 nan 8.250 nan 0.000 0.426 142 L N 2.489 123.670 121.223 -0.071 0.000 2.438 142 L HA 0.513 4.865 4.340 0.019 0.000 0.270 142 L C -1.598 175.210 176.870 -0.104 0.000 0.972 142 L CA 0.141 54.904 54.840 -0.129 0.000 0.831 142 L CB 2.322 44.255 42.059 -0.210 0.000 1.273 142 L HN 0.693 nan 8.230 nan 0.000 0.405 143 T N 4.991 119.494 114.554 -0.084 0.000 2.861 143 T HA 0.492 4.853 4.350 0.019 0.000 0.287 143 T C -0.969 173.712 174.700 -0.032 0.000 1.003 143 T CA -0.416 61.652 62.100 -0.053 0.000 0.977 143 T CB 1.614 70.457 68.868 -0.041 0.000 0.996 143 T HN 0.546 nan 8.240 nan 0.000 0.448 144 L N 4.547 125.764 121.223 -0.009 0.000 2.315 144 L HA 0.331 4.682 4.340 0.019 0.000 0.283 144 L C 0.542 177.411 176.870 -0.001 0.000 1.089 144 L CA -0.016 54.832 54.840 0.014 0.000 0.833 144 L CB -0.166 41.920 42.059 0.046 0.000 1.170 144 L HN 0.591 nan 8.230 nan 0.000 0.442 145 I N 2.431 122.997 120.570 -0.007 0.000 2.628 145 I HA 0.163 4.344 4.170 0.019 0.000 0.255 145 I C 0.821 176.933 176.117 -0.008 0.000 1.119 145 I CA 1.039 62.334 61.300 -0.009 0.000 1.448 145 I CB -0.955 37.038 38.000 -0.011 0.000 1.133 145 I HN 0.801 nan 8.210 nan 0.000 0.438 146 S N 0.670 116.364 115.700 -0.011 0.000 2.595 146 S HA 0.530 5.011 4.470 0.019 0.000 0.270 146 S C -1.056 173.534 174.600 -0.017 0.000 1.145 146 S CA -0.896 57.297 58.200 -0.012 0.000 0.825 146 S CB 2.463 65.654 63.200 -0.016 0.000 1.107 146 S HN 0.303 nan 8.310 nan 0.000 0.461 147 E N 0.336 120.527 120.200 -0.016 0.000 2.321 147 E HA 0.545 4.907 4.350 0.019 0.000 0.278 147 E C -2.180 174.398 176.600 -0.037 0.000 0.902 147 E CA -0.660 55.727 56.400 -0.023 0.000 0.758 147 E CB 2.021 31.728 29.700 0.011 0.000 1.213 147 E HN 0.463 nan 8.360 nan 0.000 0.426 148 D N 4.078 124.442 120.400 -0.061 0.000 2.461 148 D HA 0.324 4.975 4.640 0.019 0.000 0.240 148 D C -0.796 175.424 176.300 -0.133 0.000 1.094 148 D CA -0.501 53.451 54.000 -0.080 0.000 0.868 148 D CB 0.665 41.422 40.800 -0.072 0.000 1.062 148 D HN 0.484 nan 8.370 nan 0.000 0.530 149 I N 3.959 124.455 120.570 -0.124 0.000 2.371 149 I HA 0.213 4.394 4.170 0.019 0.000 0.290 149 I C 0.835 176.805 176.117 -0.244 0.000 1.028 149 I CA -0.484 60.717 61.300 -0.165 0.000 1.345 149 I CB 0.690 38.636 38.000 -0.090 0.000 1.407 149 I HN 0.031 nan 8.210 nan 0.000 0.501 150 K N 3.220 123.368 120.400 -0.420 0.000 2.303 150 K HA 0.377 4.709 4.320 0.019 0.000 0.233 150 K C 1.065 177.486 176.600 -0.298 0.000 1.046 150 K CA -0.504 55.504 56.287 -0.465 0.000 0.895 150 K CB 1.386 33.294 32.500 -0.986 0.000 1.220 150 K HN 0.596 nan 8.250 nan 0.000 0.470 151 S N -0.192 115.425 115.700 -0.139 0.000 2.368 151 S HA -0.199 4.283 4.470 0.019 0.000 0.225 151 S C 1.580 176.221 174.600 0.067 0.000 1.030 151 S CA 1.638 59.850 58.200 0.020 0.000 0.999 151 S CB -0.514 62.776 63.200 0.150 0.000 0.844 151 S HN 0.677 nan 8.310 nan 0.000 0.459 152 Y N 0.205 120.461 120.300 -0.073 0.000 2.588 152 Y HA 0.612 5.173 4.550 0.019 0.000 0.247 152 Y C -0.034 175.787 175.900 -0.131 0.000 1.157 152 Y CA -1.974 56.073 58.100 -0.090 0.000 1.215 152 Y CB -0.419 37.984 38.460 -0.095 0.000 1.245 152 Y HN 0.427 nan 8.280 nan 0.000 0.534 153 Y N -2.247 117.716 120.300 -0.562 0.000 2.624 153 Y HA 0.800 5.361 4.550 0.019 0.000 0.334 153 Y C -1.419 174.358 175.900 -0.205 0.000 1.155 153 Y CA -1.806 56.045 58.100 -0.414 0.000 1.046 153 Y CB 1.142 39.338 38.460 -0.440 0.000 1.316 153 Y HN -0.120 nan 8.280 nan 0.000 0.457 154 T N 2.349 116.888 114.554 -0.026 0.000 2.893 154 T HA 0.644 5.005 4.350 0.019 0.000 0.293 154 T C -1.445 173.294 174.700 0.065 0.000 1.027 154 T CA -0.724 61.332 62.100 -0.073 0.000 0.988 154 T CB 1.810 70.674 68.868 -0.007 0.000 1.043 154 T HN 0.622 nan 8.240 nan 0.000 0.461 155 V N 3.838 123.731 119.914 -0.036 0.000 2.448 155 V HA 0.580 4.711 4.120 0.019 0.000 0.295 155 V C -0.082 175.914 176.094 -0.164 0.000 1.025 155 V CA -0.883 61.320 62.300 -0.161 0.000 0.859 155 V CB 1.567 33.288 31.823 -0.170 0.000 0.988 155 V HN 0.710 nan 8.190 nan 0.000 0.431 156 R N 3.005 123.387 120.500 -0.197 0.000 2.670 156 R HA 0.561 4.912 4.340 0.019 0.000 0.289 156 R C -0.804 175.416 176.300 -0.134 0.000 0.965 156 R CA -0.737 55.288 56.100 -0.124 0.000 0.899 156 R CB 2.521 32.756 30.300 -0.108 0.000 1.173 156 R HN 0.743 nan 8.270 nan 0.000 0.456 157 Q N 3.600 123.350 119.800 -0.084 0.000 2.314 157 Q HA 0.419 4.771 4.340 0.019 0.000 0.259 157 Q C -1.276 174.703 176.000 -0.036 0.000 0.951 157 Q CA -0.422 55.343 55.803 -0.063 0.000 0.909 157 Q CB 0.887 29.596 28.738 -0.047 0.000 1.236 157 Q HN 0.490 nan 8.270 nan 0.000 0.444 158 L N 2.544 123.753 121.223 -0.024 0.000 2.341 158 L HA 0.583 4.934 4.340 0.019 0.000 0.267 158 L C -0.548 176.309 176.870 -0.021 0.000 1.009 158 L CA -0.880 53.943 54.840 -0.027 0.000 0.819 158 L CB 2.138 44.172 42.059 -0.041 0.000 1.323 158 L HN 0.651 nan 8.230 nan 0.000 0.425 159 E N 2.043 122.224 120.200 -0.032 0.000 2.155 159 E HA 0.439 4.800 4.350 0.019 0.000 0.264 159 E C -1.700 174.888 176.600 -0.020 0.000 0.886 159 E CA -0.791 55.606 56.400 -0.005 0.000 0.752 159 E CB 1.886 31.587 29.700 0.002 0.000 1.133 159 E HN 0.364 nan 8.360 nan 0.000 0.414 160 L N 4.233 125.482 121.223 0.043 0.000 2.296 160 L HA 0.454 4.805 4.340 0.019 0.000 0.286 160 L C -0.963 176.023 176.870 0.192 0.000 1.023 160 L CA -0.170 54.715 54.840 0.074 0.000 0.812 160 L CB 1.522 43.687 42.059 0.177 0.000 1.223 160 L HN 0.638 nan 8.230 nan 0.000 0.421 161 E N 3.715 123.944 120.200 0.048 0.000 2.199 161 E HA 0.229 4.590 4.350 0.019 0.000 0.265 161 E C -1.124 175.306 176.600 -0.282 0.000 0.882 161 E CA -0.773 55.606 56.400 -0.035 0.000 0.759 161 E CB 1.164 30.848 29.700 -0.028 0.000 1.148 161 E HN 0.622 nan 8.360 nan 0.000 0.412 162 N N 5.316 123.638 118.700 -0.631 0.000 2.401 162 N HA 0.057 4.808 4.740 0.019 0.000 0.255 162 N C 0.785 176.090 175.510 -0.342 0.000 1.110 162 N CA 0.147 52.728 53.050 -0.781 0.000 0.949 162 N CB 0.688 38.450 38.487 -1.208 0.000 1.110 162 N HN 0.674 nan 8.380 nan 0.000 0.490 163 L N 2.378 123.464 121.223 -0.227 0.000 2.275 163 L HA -0.115 4.237 4.340 0.019 0.000 0.215 163 L C 1.888 178.696 176.870 -0.104 0.000 1.119 163 L CA 0.849 55.613 54.840 -0.127 0.000 0.790 163 L CB -0.291 41.717 42.059 -0.086 0.000 0.919 163 L HN 0.503 nan 8.230 nan 0.000 0.443 164 T N -1.180 113.299 114.554 -0.126 0.000 2.737 164 T HA -0.157 4.204 4.350 0.019 0.000 0.265 164 T C 1.865 176.530 174.700 -0.059 0.000 1.038 164 T CA 2.068 64.120 62.100 -0.081 0.000 1.144 164 T CB -0.207 68.613 68.868 -0.080 0.000 0.866 164 T HN 0.526 nan 8.240 nan 0.000 0.434 165 T N -1.408 113.102 114.554 -0.074 0.000 3.014 165 T HA 0.200 4.561 4.350 0.019 0.000 0.250 165 T C 1.011 175.704 174.700 -0.010 0.000 1.060 165 T CA 0.255 62.342 62.100 -0.021 0.000 1.040 165 T CB -0.052 68.828 68.868 0.021 0.000 0.971 165 T HN 0.418 nan 8.240 nan 0.000 0.497 166 Q N 0.215 119.988 119.800 -0.044 0.000 2.374 166 Q HA -0.160 4.191 4.340 0.019 0.000 0.218 166 Q C -0.787 175.231 176.000 0.030 0.000 0.691 166 Q CA 0.957 56.748 55.803 -0.019 0.000 1.340 166 Q CB -1.615 27.121 28.738 -0.003 0.000 1.498 166 Q HN 0.768 nan 8.270 nan 0.000 0.739 167 E N 1.123 121.369 120.200 0.076 0.000 2.383 167 E HA 0.287 4.648 4.350 0.019 0.000 0.264 167 E C 0.368 177.141 176.600 0.289 0.000 1.050 167 E CA 0.772 57.301 56.400 0.214 0.000 0.896 167 E CB 0.714 30.647 29.700 0.388 0.000 0.982 167 E HN 0.246 nan 8.360 nan 0.000 0.424 168 T N 0.333 115.056 114.554 0.281 0.000 2.906 168 T HA 0.684 5.045 4.350 0.019 0.000 0.295 168 T C -0.345 174.497 174.700 0.238 0.000 1.061 168 T CA -1.156 61.107 62.100 0.272 0.000 1.000 168 T CB 1.558 70.505 68.868 0.131 0.000 1.103 168 T HN 0.386 nan 8.240 nan 0.000 0.486 169 R N 0.523 121.158 120.500 0.225 0.000 2.725 169 R HA 0.464 4.815 4.340 0.019 0.000 0.277 169 R C -1.003 175.334 176.300 0.062 0.000 0.987 169 R CA -0.884 55.262 56.100 0.076 0.000 0.901 169 R CB 2.476 32.738 30.300 -0.064 0.000 1.207 169 R HN 0.856 nan 8.270 nan 0.000 0.463 170 E N 3.527 123.738 120.200 0.019 0.000 2.229 170 E HA 0.214 4.576 4.350 0.019 0.000 0.283 170 E C -0.659 175.945 176.600 0.006 0.000 1.030 170 E CA -0.443 55.963 56.400 0.011 0.000 0.836 170 E CB 0.749 30.449 29.700 -0.000 0.000 1.068 170 E HN 0.273 nan 8.360 nan 0.000 0.401 171 I N 5.633 126.224 120.570 0.035 0.000 2.433 171 I HA 0.282 4.463 4.170 0.019 0.000 0.292 171 I C -0.198 175.952 176.117 0.056 0.000 1.001 171 I CA -0.825 60.526 61.300 0.084 0.000 1.119 171 I CB 1.344 39.475 38.000 0.217 0.000 1.289 171 I HN 0.603 nan 8.210 nan 0.000 0.438 172 L N 5.538 126.786 121.223 0.041 0.000 2.282 172 L HA 0.397 4.749 4.340 0.019 0.000 0.288 172 L C 0.073 176.893 176.870 -0.084 0.000 1.033 172 L CA -0.472 54.307 54.840 -0.103 0.000 0.807 172 L CB 1.086 43.071 42.059 -0.124 0.000 1.209 172 L HN 0.507 nan 8.230 nan 0.000 0.423 173 H N 4.159 123.021 119.070 -0.347 0.000 2.551 173 H HA 0.351 4.918 4.556 0.018 0.000 0.321 173 H C -1.509 173.559 175.328 -0.433 0.000 1.028 173 H CA -0.601 55.296 56.048 -0.252 0.000 1.215 173 H CB 1.039 30.638 29.762 -0.272 0.000 1.414 173 H HN 0.361 nan 8.280 nan 0.000 0.480 174 F N 4.557 124.360 119.950 -0.245 0.000 2.332 174 F HA 0.181 4.719 4.527 0.018 0.000 0.368 174 F C 0.493 176.308 175.800 0.025 0.000 1.110 174 F CA -0.560 57.398 58.000 -0.071 0.000 1.087 174 F CB 0.620 39.493 39.000 -0.210 0.000 1.235 174 F HN 0.537 nan 8.300 nan 0.000 0.470 175 H N 3.679 122.813 119.070 0.106 0.000 2.581 175 H HA 0.212 4.780 4.556 0.020 0.000 0.308 175 H C -1.298 174.157 175.328 0.212 0.000 1.040 175 H CA -0.900 55.177 56.048 0.048 0.000 1.231 175 H CB 0.704 30.445 29.762 -0.035 0.000 1.396 175 H HN 0.608 nan 8.280 nan 0.000 0.467 176 Y N 4.922 125.306 120.300 0.140 0.000 2.452 176 Y HA 0.019 4.581 4.550 0.019 0.000 0.348 176 Y C 1.157 177.031 175.900 -0.043 0.000 0.985 176 Y CA -0.038 57.972 58.100 -0.150 0.000 1.214 176 Y CB 0.975 39.155 38.460 -0.467 0.000 1.136 176 Y HN 0.727 nan 8.280 nan 0.000 0.523 177 T N -1.637 112.916 114.554 -0.002 0.000 3.086 177 T HA 0.005 4.366 4.350 0.019 0.000 0.250 177 T C 0.898 175.693 174.700 0.158 0.000 1.074 177 T CA 0.658 62.724 62.100 -0.056 0.000 0.988 177 T CB -0.264 68.467 68.868 -0.228 0.000 0.988 177 T HN 0.620 nan 8.240 nan 0.000 0.530 178 T N -2.400 112.357 114.554 0.339 0.000 3.266 178 T HA 0.259 4.620 4.350 0.019 0.000 0.278 178 T C -0.605 174.314 174.700 0.366 0.000 1.010 178 T CA -0.810 61.472 62.100 0.305 0.000 0.909 178 T CB -0.373 68.640 68.868 0.243 0.000 1.122 178 T HN 0.367 nan 8.240 nan 0.000 0.536 179 W N 3.917 125.300 121.300 0.138 0.000 2.282 179 W HA 0.511 5.184 4.660 0.021 0.000 0.322 179 W C -3.091 173.378 176.519 -0.084 0.000 1.011 179 W CA -3.434 53.850 57.345 -0.102 0.000 1.392 179 W CB 1.006 30.235 29.460 -0.385 0.000 1.215 179 W HN 0.100 nan 8.180 nan 0.000 0.394 180 P HA -0.031 nan 4.420 nan 0.000 0.269 180 P C -0.051 177.291 177.300 0.069 0.000 1.209 180 P CA 0.431 63.624 63.100 0.155 0.000 0.776 180 P CB 0.742 32.518 31.700 0.128 0.000 0.876 181 D N 2.769 123.175 120.400 0.009 0.000 2.455 181 D HA -0.062 4.589 4.640 0.019 0.000 0.241 181 D C 0.098 176.393 176.300 -0.008 0.000 1.138 181 D CA -0.166 53.753 54.000 -0.136 0.000 0.877 181 D CB -0.147 40.630 40.800 -0.039 0.000 1.187 181 D HN 0.363 nan 8.370 nan 0.000 0.451 182 F N -0.173 119.736 119.950 -0.070 0.000 3.034 182 F HA -0.172 4.366 4.527 0.018 0.000 0.286 182 F C 1.189 176.980 175.800 -0.015 0.000 0.804 182 F CA 1.066 59.035 58.000 -0.052 0.000 1.161 182 F CB -1.543 37.430 39.000 -0.045 0.000 1.317 182 F HN 0.670 nan 8.300 nan 0.000 0.453 183 G N -0.744 108.122 108.800 0.109 0.000 3.075 183 G HA2 0.792 4.763 3.960 0.019 0.000 0.253 183 G HA3 0.792 4.763 3.960 0.019 0.000 0.253 183 G C -0.532 174.475 174.900 0.179 0.000 1.353 183 G CA -0.100 45.074 45.100 0.123 0.000 1.051 183 G HN 0.695 nan 8.290 nan 0.000 0.553 184 V N -3.400 116.461 119.914 -0.088 0.000 3.126 184 V HA 0.807 4.938 4.120 0.019 0.000 0.314 184 V C -2.827 172.624 176.094 -1.070 0.000 1.138 184 V CA -2.447 59.505 62.300 -0.580 0.000 1.034 184 V CB 1.580 33.044 31.823 -0.600 0.000 1.075 184 V HN 0.538 nan 8.190 nan 0.000 0.442 185 P HA 0.293 nan 4.420 nan 0.000 0.274 185 P C 0.690 177.640 177.300 -0.583 0.000 1.256 185 P CA -0.207 62.135 63.100 -1.262 0.000 0.795 185 P CB 0.573 31.488 31.700 -1.309 0.000 1.038 186 E N -0.346 119.678 120.200 -0.294 0.000 2.118 186 E HA -0.093 4.268 4.350 0.019 0.000 0.195 186 E C 0.363 176.922 176.600 -0.068 0.000 0.992 186 E CA 1.422 57.732 56.400 -0.150 0.000 0.804 186 E CB 0.050 29.672 29.700 -0.131 0.000 0.741 186 E HN 0.570 nan 8.360 nan 0.000 0.458 187 S N -2.392 113.297 115.700 -0.019 0.000 2.587 187 S HA 0.220 4.702 4.470 0.019 0.000 0.269 187 S C -2.698 172.000 174.600 0.164 0.000 1.154 187 S CA -1.208 57.039 58.200 0.078 0.000 0.824 187 S CB 1.831 65.023 63.200 -0.013 0.000 1.118 187 S HN -0.315 nan 8.310 nan 0.000 0.462 188 P HA 0.041 nan 4.420 nan 0.000 0.218 188 P C 1.598 178.787 177.300 -0.184 0.000 1.149 188 P CA 2.010 65.001 63.100 -0.182 0.000 0.817 188 P CB -0.176 31.289 31.700 -0.392 0.000 0.785 189 A N -0.591 122.114 122.820 -0.192 0.000 1.877 189 A HA -0.183 4.149 4.320 0.019 0.000 0.216 189 A C 2.354 179.865 177.584 -0.121 0.000 1.186 189 A CA 2.249 54.142 52.037 -0.239 0.000 0.620 189 A CB -1.535 17.446 19.000 -0.031 0.000 0.822 189 A HN 0.117 nan 8.150 nan 0.000 0.443 190 S N -1.003 114.648 115.700 -0.081 0.000 2.359 190 S HA -0.159 4.322 4.470 0.019 0.000 0.224 190 S C 1.701 176.407 174.600 0.177 0.000 1.035 190 S CA 1.582 59.711 58.200 -0.118 0.000 1.018 190 S CB -0.572 62.377 63.200 -0.418 0.000 0.876 190 S HN 0.624 nan 8.310 nan 0.000 0.448 191 F N 2.307 122.304 119.950 0.077 0.000 2.075 191 F HA -0.079 4.459 4.527 0.018 0.000 0.297 191 F C 1.867 177.768 175.800 0.169 0.000 1.113 191 F CA 1.328 59.436 58.000 0.180 0.000 1.218 191 F CB -0.449 38.622 39.000 0.119 0.000 0.984 191 F HN 0.079 nan 8.300 nan 0.000 0.472 192 L N 0.254 121.405 121.223 -0.120 0.000 2.083 192 L HA -0.241 4.110 4.340 0.019 0.000 0.209 192 L C 2.264 179.045 176.870 -0.150 0.000 1.083 192 L CA 1.668 56.291 54.840 -0.363 0.000 0.752 192 L CB -0.951 40.437 42.059 -1.117 0.000 0.899 192 L HN 0.280 nan 8.230 nan 0.000 0.433 193 N N 0.387 119.061 118.700 -0.044 0.000 2.069 193 N HA -0.276 4.475 4.740 0.019 0.000 0.191 193 N C 1.782 177.323 175.510 0.052 0.000 1.031 193 N CA 1.498 54.625 53.050 0.129 0.000 0.852 193 N CB -0.260 38.362 38.487 0.225 0.000 1.018 193 N HN 0.243 nan 8.380 nan 0.000 0.423 194 F N 0.492 120.346 119.950 -0.160 0.000 2.075 194 F HA -0.092 4.446 4.527 0.018 0.000 0.297 194 F C 2.068 177.722 175.800 -0.243 0.000 1.113 194 F CA 1.121 58.914 58.000 -0.346 0.000 1.218 194 F CB -0.724 38.175 39.000 -0.167 0.000 0.984 194 F HN 0.169 nan 8.300 nan 0.000 0.472 195 L N -0.206 120.942 121.223 -0.126 0.000 2.043 195 L HA -0.237 4.114 4.340 0.019 0.000 0.212 195 L C 2.020 178.704 176.870 -0.309 0.000 1.075 195 L CA 1.970 56.651 54.840 -0.265 0.000 0.752 195 L CB -1.263 40.529 42.059 -0.445 0.000 0.891 195 L HN 0.157 nan 8.230 nan 0.000 0.432 196 F N -0.313 119.475 119.950 -0.269 0.000 2.325 196 F HA -0.092 4.447 4.527 0.020 0.000 0.299 196 F C 2.442 178.108 175.800 -0.223 0.000 1.090 196 F CA 0.988 58.865 58.000 -0.205 0.000 1.392 196 F CB -0.495 38.428 39.000 -0.128 0.000 1.053 196 F HN 0.035 nan 8.300 nan 0.000 0.521 197 K N 0.307 120.618 120.400 -0.148 0.000 2.057 197 K HA -0.097 4.235 4.320 0.019 0.000 0.206 197 K C 2.170 178.552 176.600 -0.362 0.000 1.050 197 K CA 1.106 57.288 56.287 -0.175 0.000 0.935 197 K CB -0.583 31.786 32.500 -0.218 0.000 0.715 197 K HN 0.122 nan 8.250 nan 0.000 0.439 198 V N 1.230 120.696 119.914 -0.747 0.000 2.295 198 V HA -0.246 3.885 4.120 0.019 0.000 0.246 198 V C 2.469 178.254 176.094 -0.514 0.000 1.049 198 V CA 1.675 63.329 62.300 -1.076 0.000 1.024 198 V CB -0.457 30.790 31.823 -0.959 0.000 0.648 198 V HN 0.317 nan 8.190 nan 0.000 0.447 199 R N -0.037 120.225 120.500 -0.396 0.000 2.083 199 R HA -0.195 4.157 4.340 0.019 0.000 0.237 199 R C 2.298 178.499 176.300 -0.166 0.000 1.137 199 R CA 1.913 57.836 56.100 -0.294 0.000 0.951 199 R CB -0.361 29.673 30.300 -0.444 0.000 0.851 199 R HN 0.630 nan 8.270 nan 0.000 0.434 200 E N 0.288 120.415 120.200 -0.122 0.000 2.204 200 E HA -0.129 4.232 4.350 0.019 0.000 0.194 200 E C 1.929 178.535 176.600 0.010 0.000 0.989 200 E CA 1.309 57.694 56.400 -0.025 0.000 0.824 200 E CB -0.002 29.707 29.700 0.017 0.000 0.756 200 E HN 0.353 nan 8.360 nan 0.000 0.477 201 S N -0.405 115.303 115.700 0.012 0.000 2.474 201 S HA -0.020 4.462 4.470 0.019 0.000 0.235 201 S C 1.772 176.421 174.600 0.082 0.000 0.997 201 S CA 0.791 59.053 58.200 0.103 0.000 0.949 201 S CB -0.018 63.353 63.200 0.285 0.000 0.766 201 S HN 0.399 nan 8.310 nan 0.000 0.517 202 G N 0.259 109.083 108.800 0.040 0.000 2.176 202 G HA2 -0.306 3.665 3.960 0.019 0.000 0.253 202 G HA3 -0.306 3.665 3.960 0.019 0.000 0.253 202 G C 0.992 175.969 174.900 0.129 0.000 0.979 202 G CA 0.489 45.637 45.100 0.080 0.000 0.641 202 G HN 0.593 nan 8.290 nan 0.000 0.530 203 S N -0.145 115.590 115.700 0.058 0.000 2.419 203 S HA 0.025 4.506 4.470 0.019 0.000 0.235 203 S C 1.967 176.598 174.600 0.051 0.000 1.019 203 S CA 1.352 59.572 58.200 0.035 0.000 0.982 203 S CB -0.142 63.084 63.200 0.043 0.000 0.789 203 S HN 0.529 nan 8.310 nan 0.000 0.490 204 L N 1.208 122.434 121.223 0.006 0.000 2.611 204 L HA 0.218 4.569 4.340 0.019 0.000 0.229 204 L C 0.970 177.822 176.870 -0.031 0.000 1.137 204 L CA -0.295 54.527 54.840 -0.031 0.000 0.901 204 L CB -0.127 41.886 42.059 -0.078 0.000 1.098 204 L HN 0.117 nan 8.230 nan 0.000 0.456 205 S N 0.847 116.570 115.700 0.038 0.000 2.560 205 S HA 0.116 4.597 4.470 0.019 0.000 0.284 205 S C -1.358 173.199 174.600 -0.072 0.000 1.327 205 S CA -0.993 57.193 58.200 -0.024 0.000 1.055 205 S CB 0.948 64.123 63.200 -0.041 0.000 0.868 205 S HN -0.010 nan 8.310 nan 0.000 0.506 206 P HA -0.045 nan 4.420 nan 0.000 0.230 206 P C 0.741 177.959 177.300 -0.135 0.000 1.158 206 P CA 0.819 63.853 63.100 -0.110 0.000 0.769 206 P CB -0.082 31.559 31.700 -0.097 0.000 0.807 207 E N -2.099 117.970 120.200 -0.219 0.000 2.481 207 E HA -0.075 4.286 4.350 0.019 0.000 0.195 207 E C 0.461 176.860 176.600 -0.335 0.000 1.047 207 E CA 0.326 56.557 56.400 -0.282 0.000 0.867 207 E CB -0.351 29.148 29.700 -0.336 0.000 0.858 207 E HN 0.328 nan 8.360 nan 0.000 0.513 208 H N 0.229 119.260 119.070 -0.065 0.000 2.693 208 H HA 0.463 5.030 4.556 0.018 0.000 0.348 208 H C 0.553 175.831 175.328 -0.083 0.000 1.222 208 H CA -0.345 55.660 56.048 -0.072 0.000 1.270 208 H CB 1.164 30.891 29.762 -0.058 0.000 1.798 208 H HN 0.144 nan 8.280 nan 0.000 0.592 209 G N 0.290 109.125 108.800 0.058 0.000 2.621 209 G HA2 0.241 4.213 3.960 0.019 0.000 0.271 209 G HA3 0.241 4.213 3.960 0.019 0.000 0.271 209 G C -2.398 172.487 174.900 -0.026 0.000 1.236 209 G CA -1.072 44.016 45.100 -0.020 0.000 0.958 209 G HN 0.308 nan 8.290 nan 0.000 0.512 210 P HA 0.121 nan 4.420 nan 0.000 0.268 210 P C 0.310 177.589 177.300 -0.035 0.000 1.204 210 P CA -0.362 62.694 63.100 -0.075 0.000 0.768 210 P CB 0.979 32.630 31.700 -0.081 0.000 0.842 211 V N 5.063 124.975 119.914 -0.003 0.000 2.872 211 V HA 0.026 4.157 4.120 0.019 0.000 0.307 211 V C -0.210 175.923 176.094 0.065 0.000 1.072 211 V CA 0.115 62.446 62.300 0.051 0.000 1.148 211 V CB 0.701 32.594 31.823 0.117 0.000 0.954 211 V HN 0.166 nan 8.190 nan 0.000 0.490 212 V N 7.048 126.984 119.914 0.036 0.000 2.370 212 V HA 0.404 4.536 4.120 0.019 0.000 0.279 212 V C -0.115 176.018 176.094 0.065 0.000 1.029 212 V CA -0.334 61.973 62.300 0.012 0.000 0.870 212 V CB 1.481 33.238 31.823 -0.110 0.000 0.984 212 V HN 0.702 nan 8.190 nan 0.000 0.451 213 V N 5.764 125.712 119.914 0.057 0.000 2.495 213 V HA 0.642 4.773 4.120 0.019 0.000 0.298 213 V C -0.429 175.684 176.094 0.031 0.000 1.031 213 V CA -0.576 61.710 62.300 -0.023 0.000 0.871 213 V CB 1.556 33.347 31.823 -0.053 0.000 0.988 213 V HN 1.165 nan 8.190 nan 0.000 0.432 214 H N 1.843 120.860 119.070 -0.089 0.000 2.985 214 H HA 0.910 5.478 4.556 0.020 0.000 0.360 214 H C -0.336 174.911 175.328 -0.135 0.000 1.221 214 H CA -0.128 55.866 56.048 -0.089 0.000 1.121 214 H CB 1.974 31.706 29.762 -0.051 0.000 1.854 214 H HN 0.598 nan 8.280 nan 0.000 0.551 215 S N 0.346 116.033 115.700 -0.022 0.000 3.605 215 S HA 0.301 4.782 4.470 0.019 0.000 0.301 215 S C 1.018 175.677 174.600 0.099 0.000 1.083 215 S CA -0.142 57.991 58.200 -0.112 0.000 1.109 215 S CB 0.696 63.722 63.200 -0.289 0.000 1.364 215 S HN 0.636 nan 8.310 nan 0.000 0.758 216 S N 0.253 115.971 115.700 0.031 0.000 2.362 216 S HA 0.185 4.666 4.470 0.019 0.000 0.221 216 S C 1.672 176.407 174.600 0.226 0.000 1.032 216 S CA 1.041 59.328 58.200 0.145 0.000 0.973 216 S CB -0.885 62.427 63.200 0.188 0.000 0.849 216 S HN 0.898 nan 8.310 nan 0.000 0.465 217 A N -0.575 122.343 122.820 0.164 0.000 2.169 217 A HA 0.548 4.879 4.320 0.019 0.000 0.210 217 A C 1.520 179.141 177.584 0.061 0.000 1.168 217 A CA 0.802 52.956 52.037 0.195 0.000 0.813 217 A CB -0.598 18.422 19.000 0.033 0.000 0.861 217 A HN 1.352 nan 8.150 nan 0.000 0.481 218 G N -0.066 108.733 108.800 -0.002 0.000 2.182 218 G HA2 -0.261 3.710 3.960 0.019 0.000 0.248 218 G HA3 -0.261 3.710 3.960 0.019 0.000 0.248 218 G C 0.604 175.469 174.900 -0.058 0.000 1.042 218 G CA 0.827 45.915 45.100 -0.021 0.000 0.775 218 G HN 1.376 nan 8.290 nan 0.000 0.501 219 I N -5.222 115.287 120.570 -0.100 0.000 4.866 219 I HA 0.448 4.630 4.170 0.019 0.000 0.325 219 I C 1.793 177.838 176.117 -0.120 0.000 1.240 219 I CA 0.837 62.085 61.300 -0.086 0.000 1.355 219 I CB -0.310 37.659 38.000 -0.051 0.000 1.395 219 I HN 0.077 nan 8.210 nan 0.000 0.479 220 G N 1.848 110.517 108.800 -0.219 0.000 2.624 220 G HA2 0.011 3.982 3.960 0.019 0.000 0.216 220 G HA3 0.011 3.982 3.960 0.019 0.000 0.216 220 G C 1.581 176.280 174.900 -0.335 0.000 1.274 220 G CA 0.502 45.443 45.100 -0.265 0.000 0.856 220 G HN 0.186 nan 8.290 nan 0.000 0.555 221 R N 0.462 120.608 120.500 -0.590 0.000 2.096 221 R HA -0.005 4.347 4.340 0.019 0.000 0.235 221 R C 2.988 178.919 176.300 -0.616 0.000 1.127 221 R CA 1.360 56.857 56.100 -1.005 0.000 0.968 221 R CB -0.284 29.062 30.300 -1.591 0.000 0.861 221 R HN 0.293 nan 8.270 nan 0.000 0.440 222 S N -0.030 115.437 115.700 -0.389 0.000 2.368 222 S HA -0.104 4.378 4.470 0.019 0.000 0.225 222 S C 2.040 176.603 174.600 -0.061 0.000 1.030 222 S CA 1.337 59.421 58.200 -0.192 0.000 0.999 222 S CB -0.404 62.707 63.200 -0.149 0.000 0.844 222 S HN 0.625 nan 8.310 nan 0.000 0.459 223 G N 1.268 110.023 108.800 -0.074 0.000 2.422 223 G HA2 -0.181 3.790 3.960 0.019 0.000 0.218 223 G HA3 -0.181 3.790 3.960 0.019 0.000 0.218 223 G C 1.445 176.360 174.900 0.025 0.000 1.146 223 G CA 1.469 46.559 45.100 -0.017 0.000 0.769 223 G HN 0.488 nan 8.290 nan 0.000 0.547 224 T N 0.753 115.332 114.554 0.042 0.000 2.708 224 T HA -0.136 4.226 4.350 0.019 0.000 0.266 224 T C 1.923 176.753 174.700 0.216 0.000 1.037 224 T CA 1.184 63.357 62.100 0.121 0.000 1.146 224 T CB -0.315 68.688 68.868 0.225 0.000 0.865 224 T HN 0.260 nan 8.240 nan 0.000 0.435 225 F N 1.470 121.540 119.950 0.200 0.000 2.069 225 F HA -0.186 4.352 4.527 0.018 0.000 0.298 225 F C 2.442 178.327 175.800 0.141 0.000 1.113 225 F CA 1.038 59.276 58.000 0.396 0.000 1.214 225 F CB -0.682 38.484 39.000 0.277 0.000 0.978 225 F HN 0.166 nan 8.300 nan 0.000 0.474 226 C N 0.111 119.422 119.300 0.017 0.000 2.440 226 C HA -0.097 4.375 4.460 0.019 0.000 0.278 226 C C 2.624 177.463 174.990 -0.251 0.000 1.295 226 C CA 0.684 59.447 59.018 -0.425 0.000 1.738 226 C CB -1.470 25.850 27.740 -0.700 0.000 1.987 226 C HN 0.654 nan 8.230 nan 0.000 0.492 227 L N 2.185 123.351 121.223 -0.094 0.000 2.017 227 L HA -0.061 4.291 4.340 0.019 0.000 0.208 227 L C 2.614 179.459 176.870 -0.041 0.000 1.073 227 L CA 2.436 57.254 54.840 -0.038 0.000 0.745 227 L CB -1.017 41.042 42.059 0.001 0.000 0.894 227 L HN 0.263 nan 8.230 nan 0.000 0.432 228 A N -0.747 122.054 122.820 -0.033 0.000 1.883 228 A HA -0.304 4.027 4.320 0.019 0.000 0.217 228 A C 2.110 179.686 177.584 -0.013 0.000 1.186 228 A CA 2.014 54.046 52.037 -0.008 0.000 0.624 228 A CB -1.167 17.890 19.000 0.094 0.000 0.822 228 A HN 0.602 nan 8.150 nan 0.000 0.444 229 D N -1.137 119.205 120.400 -0.096 0.000 2.104 229 D HA -0.123 4.528 4.640 0.019 0.000 0.194 229 D C 1.951 178.250 176.300 -0.002 0.000 0.994 229 D CA 2.073 56.001 54.000 -0.120 0.000 0.830 229 D CB -0.222 40.439 40.800 -0.232 0.000 0.959 229 D HN 0.357 nan 8.370 nan 0.000 0.452 230 T N -0.993 113.590 114.554 0.048 0.000 2.777 230 T HA -0.146 4.215 4.350 0.019 0.000 0.266 230 T C 2.204 176.931 174.700 0.044 0.000 1.040 230 T CA 1.192 63.347 62.100 0.092 0.000 1.141 230 T CB -0.610 68.337 68.868 0.132 0.000 0.868 230 T HN 0.297 nan 8.240 nan 0.000 0.444 231 C N 0.978 120.289 119.300 0.018 0.000 2.429 231 C HA 0.060 4.531 4.460 0.019 0.000 0.277 231 C C 2.686 177.690 174.990 0.023 0.000 1.262 231 C CA 0.358 59.380 59.018 0.007 0.000 1.733 231 C CB -1.378 26.342 27.740 -0.034 0.000 2.010 231 C HN 0.519 nan 8.230 nan 0.000 0.483 232 L N 0.104 121.347 121.223 0.034 0.000 2.083 232 L HA -0.156 4.195 4.340 0.019 0.000 0.209 232 L C 2.514 179.421 176.870 0.062 0.000 1.083 232 L CA 1.291 56.173 54.840 0.070 0.000 0.752 232 L CB -0.521 41.598 42.059 0.100 0.000 0.899 232 L HN 0.393 nan 8.230 nan 0.000 0.433 233 L N -0.715 120.529 121.223 0.035 0.000 2.056 233 L HA -0.224 4.128 4.340 0.019 0.000 0.207 233 L C 2.473 179.360 176.870 0.029 0.000 1.078 233 L CA 1.173 56.028 54.840 0.025 0.000 0.749 233 L CB -0.405 41.660 42.059 0.010 0.000 0.901 233 L HN 0.257 nan 8.230 nan 0.000 0.433 234 L N -1.204 120.038 121.223 0.031 0.000 2.083 234 L HA -0.240 4.111 4.340 0.019 0.000 0.209 234 L C 2.616 179.505 176.870 0.031 0.000 1.083 234 L CA 1.163 56.021 54.840 0.030 0.000 0.752 234 L CB -0.319 41.759 42.059 0.032 0.000 0.899 234 L HN 0.304 nan 8.230 nan 0.000 0.433 235 M N -0.176 119.447 119.600 0.037 0.000 2.086 235 M HA -0.253 4.238 4.480 0.019 0.000 0.261 235 M C 1.939 178.264 176.300 0.041 0.000 1.067 235 M CA 1.908 57.233 55.300 0.041 0.000 1.116 235 M CB -0.173 32.459 32.600 0.054 0.000 1.348 235 M HN 0.145 nan 8.290 nan 0.000 0.407 236 D N -0.222 120.207 120.400 0.049 0.000 2.178 236 D HA -0.158 4.494 4.640 0.019 0.000 0.202 236 D C 1.851 178.165 176.300 0.024 0.000 0.974 236 D CA 1.148 55.173 54.000 0.042 0.000 0.841 236 D CB 0.043 40.878 40.800 0.059 0.000 0.953 236 D HN 0.310 nan 8.370 nan 0.000 0.478 237 K N -0.142 120.272 120.400 0.023 0.000 2.005 237 K HA -0.047 4.284 4.320 0.019 0.000 0.206 237 K C 1.024 177.632 176.600 0.013 0.000 1.044 237 K CA 0.362 56.657 56.287 0.015 0.000 0.942 237 K CB 0.114 32.622 32.500 0.013 0.000 0.727 237 K HN 0.087 nan 8.250 nan 0.000 0.439 238 R N 0.783 121.293 120.500 0.017 0.000 2.543 238 R HA 0.100 4.452 4.340 0.019 0.000 0.268 238 R C 0.663 176.972 176.300 0.014 0.000 1.067 238 R CA -0.434 55.675 56.100 0.015 0.000 1.142 238 R CB 0.399 30.710 30.300 0.019 0.000 1.110 238 R HN -0.103 nan 8.270 nan 0.000 0.549 239 K N 0.039 120.447 120.400 0.012 0.000 2.059 239 K HA -0.205 4.126 4.320 0.019 0.000 0.212 239 K C 0.206 176.814 176.600 0.013 0.000 1.050 239 K CA 1.943 58.236 56.287 0.010 0.000 0.927 239 K CB -0.409 32.097 32.500 0.010 0.000 0.714 239 K HN 0.710 nan 8.250 nan 0.000 0.447 240 D N -0.628 119.782 120.400 0.016 0.000 2.471 240 D HA 0.251 4.902 4.640 0.019 0.000 0.245 240 D C -2.184 174.130 176.300 0.024 0.000 1.116 240 D CA -2.702 51.309 54.000 0.019 0.000 0.853 240 D CB 1.658 42.471 40.800 0.020 0.000 1.123 240 D HN -0.224 nan 8.370 nan 0.000 0.540 241 P HA -0.117 nan 4.420 nan 0.000 0.215 241 P C 1.178 178.498 177.300 0.034 0.000 1.153 241 P CA 0.865 63.984 63.100 0.030 0.000 0.853 241 P CB 0.293 32.012 31.700 0.031 0.000 0.788 242 S N -0.758 114.964 115.700 0.036 0.000 2.440 242 S HA -0.170 4.311 4.470 0.019 0.000 0.238 242 S C 2.070 176.698 174.600 0.046 0.000 1.010 242 S CA 1.461 59.687 58.200 0.045 0.000 0.972 242 S CB -1.112 62.114 63.200 0.043 0.000 0.774 242 S HN 0.207 nan 8.310 nan 0.000 0.501 243 S N 0.862 116.584 115.700 0.038 0.000 2.442 243 S HA -0.024 4.457 4.470 0.019 0.000 0.236 243 S C 0.680 175.303 174.600 0.038 0.000 1.007 243 S CA 0.216 58.438 58.200 0.037 0.000 0.965 243 S CB -0.268 62.950 63.200 0.031 0.000 0.773 243 S HN 0.244 nan 8.310 nan 0.000 0.504 244 V N 3.475 123.409 119.914 0.034 0.000 2.458 244 V HA 0.108 4.240 4.120 0.019 0.000 0.287 244 V C 0.153 176.263 176.094 0.027 0.000 1.009 244 V CA -0.071 62.245 62.300 0.027 0.000 1.091 244 V CB 0.542 32.374 31.823 0.015 0.000 0.960 244 V HN 0.331 nan 8.190 nan 0.000 0.476 245 D N 4.989 125.410 120.400 0.034 0.000 2.428 245 D HA 0.279 4.931 4.640 0.019 0.000 0.221 245 D C 1.072 177.386 176.300 0.024 0.000 1.123 245 D CA -0.265 53.764 54.000 0.049 0.000 0.869 245 D CB 1.016 41.854 40.800 0.063 0.000 1.032 245 D HN 0.446 nan 8.370 nan 0.000 0.506 246 I N 3.023 123.566 120.570 -0.044 0.000 2.264 246 I HA -0.266 3.916 4.170 0.019 0.000 0.248 246 I C 2.391 178.519 176.117 0.019 0.000 1.111 246 I CA 0.916 62.143 61.300 -0.122 0.000 1.382 246 I CB -0.039 37.642 38.000 -0.531 0.000 1.060 246 I HN 0.388 nan 8.210 nan 0.000 0.418 247 K N 1.655 122.125 120.400 0.116 0.000 2.057 247 K HA -0.188 4.144 4.320 0.019 0.000 0.206 247 K C 2.107 178.776 176.600 0.115 0.000 1.050 247 K CA 1.386 57.769 56.287 0.161 0.000 0.935 247 K CB 0.042 32.658 32.500 0.193 0.000 0.715 247 K HN 0.205 nan 8.250 nan 0.000 0.439 248 K N 0.277 120.733 120.400 0.093 0.000 2.097 248 K HA -0.086 4.245 4.320 0.019 0.000 0.206 248 K C 1.995 178.648 176.600 0.089 0.000 1.049 248 K CA 1.281 57.617 56.287 0.083 0.000 0.933 248 K CB 0.038 32.580 32.500 0.070 0.000 0.717 248 K HN 0.004 nan 8.250 nan 0.000 0.442 249 V N 1.517 121.478 119.914 0.079 0.000 2.358 249 V HA -0.219 3.912 4.120 0.019 0.000 0.246 249 V C 2.138 178.298 176.094 0.110 0.000 1.047 249 V CA 1.277 63.629 62.300 0.087 0.000 1.035 249 V CB -0.351 31.506 31.823 0.057 0.000 0.658 249 V HN 0.252 nan 8.190 nan 0.000 0.452 250 L N -0.288 120.998 121.223 0.104 0.000 2.046 250 L HA -0.114 4.237 4.340 0.019 0.000 0.208 250 L C 2.164 179.118 176.870 0.141 0.000 1.077 250 L CA 1.835 56.750 54.840 0.124 0.000 0.747 250 L CB -0.571 41.571 42.059 0.139 0.000 0.896 250 L HN 0.198 nan 8.230 nan 0.000 0.432 251 L N -0.672 120.627 121.223 0.125 0.000 2.131 251 L HA -0.185 4.166 4.340 0.019 0.000 0.210 251 L C 2.547 179.499 176.870 0.138 0.000 1.092 251 L CA 1.269 56.177 54.840 0.113 0.000 0.759 251 L CB -0.488 41.620 42.059 0.082 0.000 0.903 251 L HN 0.342 nan 8.230 nan 0.000 0.435 252 E N 0.566 120.860 120.200 0.156 0.000 2.051 252 E HA -0.230 4.132 4.350 0.019 0.000 0.192 252 E C 2.237 179.037 176.600 0.335 0.000 0.991 252 E CA 1.598 58.124 56.400 0.210 0.000 0.799 252 E CB -0.143 29.682 29.700 0.208 0.000 0.748 252 E HN 0.308 nan 8.360 nan 0.000 0.449 253 M N -0.256 119.532 119.600 0.314 0.000 2.159 253 M HA -0.114 4.377 4.480 0.019 0.000 0.263 253 M C 2.241 178.784 176.300 0.404 0.000 1.063 253 M CA 1.424 56.959 55.300 0.392 0.000 1.110 253 M CB -0.245 32.490 32.600 0.226 0.000 1.374 253 M HN 0.029 nan 8.290 nan 0.000 0.411 254 R N 0.299 120.968 120.500 0.281 0.000 2.285 254 R HA -0.077 4.274 4.340 0.019 0.000 0.213 254 R C 1.787 178.308 176.300 0.369 0.000 1.068 254 R CA 0.732 57.001 56.100 0.280 0.000 1.004 254 R CB -0.115 30.302 30.300 0.195 0.000 0.873 254 R HN 0.414 nan 8.270 nan 0.000 0.467 255 K N -0.561 119.991 120.400 0.253 0.000 2.288 255 K HA -0.071 4.261 4.320 0.019 0.000 0.201 255 K C 1.027 177.735 176.600 0.180 0.000 1.048 255 K CA 1.053 57.441 56.287 0.169 0.000 0.956 255 K CB 0.138 32.518 32.500 -0.199 0.000 0.746 255 K HN 0.127 nan 8.250 nan 0.000 0.461 256 F N -0.033 120.207 119.950 0.483 0.000 2.582 256 F HA 0.196 4.732 4.527 0.016 0.000 0.290 256 F C 0.788 176.726 175.800 0.230 0.000 1.115 256 F CA -0.148 58.060 58.000 0.347 0.000 1.445 256 F CB 0.523 39.640 39.000 0.195 0.000 1.126 256 F HN -0.217 nan 8.300 nan 0.000 0.574 257 R N 1.002 121.679 120.500 0.295 0.000 2.535 257 R HA 0.385 4.737 4.340 0.019 0.000 0.274 257 R C -0.734 175.499 176.300 -0.112 0.000 1.090 257 R CA -0.709 55.313 56.100 -0.130 0.000 0.930 257 R CB 1.359 31.637 30.300 -0.037 0.000 1.223 257 R HN 0.111 nan 8.270 nan 0.000 0.441 258 M N 2.081 121.427 119.600 -0.423 0.000 2.240 258 M HA 0.334 4.826 4.480 0.019 0.000 0.317 258 M C 0.965 177.254 176.300 -0.018 0.000 1.087 258 M CA 1.259 56.491 55.300 -0.112 0.000 1.176 258 M CB 0.523 33.023 32.600 -0.167 0.000 1.439 258 M HN 0.800 nan 8.290 nan 0.000 0.452 259 G N 2.079 110.911 108.800 0.053 0.000 2.233 259 G HA2 -0.227 3.745 3.960 0.019 0.000 0.270 259 G HA3 -0.227 3.745 3.960 0.019 0.000 0.270 259 G C -0.056 174.894 174.900 0.082 0.000 1.011 259 G CA 0.233 45.376 45.100 0.071 0.000 0.762 259 G HN 0.772 nan 8.290 nan 0.000 0.511 260 L N 0.110 121.384 121.223 0.085 0.000 2.534 260 L HA 0.351 4.702 4.340 0.019 0.000 0.271 260 L C 1.330 178.275 176.870 0.125 0.000 1.178 260 L CA 0.091 54.977 54.840 0.076 0.000 0.907 260 L CB 0.123 42.234 42.059 0.088 0.000 1.164 260 L HN 0.353 nan 8.230 nan 0.000 0.482 261 I N 3.208 123.830 120.570 0.086 0.000 7.870 261 I HA -0.235 3.947 4.170 0.019 0.000 0.126 261 I C 0.673 176.906 176.117 0.194 0.000 1.847 261 I CA 0.105 61.469 61.300 0.108 0.000 2.037 261 I CB -0.156 37.943 38.000 0.166 0.000 3.728 261 I HN 0.804 nan 8.210 nan 0.000 0.169 262 Q N 2.751 122.602 119.800 0.086 0.000 2.396 262 Q HA 0.120 4.471 4.340 0.019 0.000 0.209 262 Q C 0.886 176.933 176.000 0.079 0.000 0.906 262 Q CA 1.404 57.320 55.803 0.189 0.000 0.927 262 Q CB 0.890 29.738 28.738 0.183 0.000 1.069 262 Q HN 0.858 nan 8.270 nan 0.000 0.523 263 T N -5.024 109.382 114.554 -0.247 0.000 2.901 263 T HA 0.659 5.020 4.350 0.019 0.000 0.293 263 T C 0.803 174.994 174.700 -0.848 0.000 1.084 263 T CA -0.207 61.633 62.100 -0.435 0.000 1.008 263 T CB 1.717 70.517 68.868 -0.114 0.000 1.170 263 T HN -0.090 nan 8.240 nan 0.000 0.509 264 A N 0.548 122.950 122.820 -0.696 0.000 1.933 264 A HA -0.010 4.322 4.320 0.019 0.000 0.218 264 A C 1.901 179.339 177.584 -0.244 0.000 1.175 264 A CA 1.987 53.791 52.037 -0.387 0.000 0.628 264 A CB -1.156 17.852 19.000 0.014 0.000 0.814 264 A HN 0.933 nan 8.150 nan 0.000 0.444 265 D N -0.720 119.555 120.400 -0.207 0.000 2.178 265 D HA -0.121 4.530 4.640 0.019 0.000 0.202 265 D C 2.110 178.316 176.300 -0.156 0.000 0.974 265 D CA 1.190 55.073 54.000 -0.195 0.000 0.841 265 D CB -0.172 40.562 40.800 -0.110 0.000 0.953 265 D HN 0.578 nan 8.370 nan 0.000 0.478 266 Q N -0.345 119.376 119.800 -0.131 0.000 2.119 266 Q HA -0.076 4.275 4.340 0.019 0.000 0.201 266 Q C 2.266 178.254 176.000 -0.020 0.000 0.972 266 Q CA 0.472 56.250 55.803 -0.042 0.000 0.847 266 Q CB 0.029 28.745 28.738 -0.038 0.000 0.903 266 Q HN 0.359 nan 8.270 nan 0.000 0.433 267 L N 0.558 121.731 121.223 -0.083 0.000 2.017 267 L HA -0.223 4.129 4.340 0.019 0.000 0.208 267 L C 2.647 179.470 176.870 -0.077 0.000 1.073 267 L CA 1.442 56.311 54.840 0.048 0.000 0.745 267 L CB -0.288 41.890 42.059 0.199 0.000 0.894 267 L HN 0.221 nan 8.230 nan 0.000 0.432 268 R N -0.696 119.474 120.500 -0.549 0.000 2.083 268 R HA -0.278 4.073 4.340 0.019 0.000 0.237 268 R C 2.351 178.452 176.300 -0.332 0.000 1.137 268 R CA 2.087 57.531 56.100 -1.092 0.000 0.951 268 R CB -0.604 28.832 30.300 -1.440 0.000 0.851 268 R HN 0.302 nan 8.270 nan 0.000 0.434 269 F N 1.271 121.033 119.950 -0.313 0.000 2.161 269 F HA -0.180 4.358 4.527 0.019 0.000 0.300 269 F C 2.205 177.863 175.800 -0.237 0.000 1.089 269 F CA 1.878 59.723 58.000 -0.258 0.000 1.282 269 F CB -0.181 38.643 39.000 -0.294 0.000 1.010 269 F HN 0.015 nan 8.300 nan 0.000 0.485 270 S N -0.563 115.103 115.700 -0.058 0.000 2.370 270 S HA -0.234 4.247 4.470 0.019 0.000 0.226 270 S C 1.751 176.252 174.600 -0.165 0.000 1.033 270 S CA 1.533 59.659 58.200 -0.124 0.000 1.011 270 S CB -0.756 62.435 63.200 -0.014 0.000 0.852 270 S HN 0.467 nan 8.310 nan 0.000 0.457 271 Y N 1.748 121.966 120.300 -0.137 0.000 2.145 271 Y HA -0.066 4.495 4.550 0.019 0.000 0.286 271 Y C 2.195 177.934 175.900 -0.269 0.000 1.145 271 Y CA 0.909 58.985 58.100 -0.041 0.000 1.148 271 Y CB -0.556 38.095 38.460 0.319 0.000 0.981 271 Y HN 0.152 nan 8.280 nan 0.000 0.507 272 L N -1.043 120.013 121.223 -0.278 0.000 2.012 272 L HA -0.302 4.049 4.340 0.019 0.000 0.210 272 L C 2.665 179.232 176.870 -0.505 0.000 1.073 272 L CA 1.312 55.842 54.840 -0.517 0.000 0.748 272 L CB -0.909 40.780 42.059 -0.617 0.000 0.891 272 L HN 0.253 nan 8.230 nan 0.000 0.431 273 A N -0.571 121.858 122.820 -0.653 0.000 1.902 273 A HA -0.145 4.187 4.320 0.019 0.000 0.217 273 A C 2.287 179.732 177.584 -0.232 0.000 1.181 273 A CA 1.779 53.520 52.037 -0.492 0.000 0.623 273 A CB -0.765 17.891 19.000 -0.573 0.000 0.818 273 A HN 0.221 nan 8.150 nan 0.000 0.443 274 V N 0.135 119.935 119.914 -0.190 0.000 2.358 274 V HA -0.235 3.896 4.120 0.019 0.000 0.246 274 V C 2.405 178.464 176.094 -0.058 0.000 1.047 274 V CA 1.876 64.123 62.300 -0.089 0.000 1.035 274 V CB -0.659 31.097 31.823 -0.113 0.000 0.658 274 V HN 0.562 nan 8.190 nan 0.000 0.452 275 I N 0.169 120.676 120.570 -0.104 0.000 2.179 275 I HA -0.230 3.951 4.170 0.019 0.000 0.242 275 I C 2.637 178.732 176.117 -0.037 0.000 1.088 275 I CA 1.820 63.074 61.300 -0.076 0.000 1.357 275 I CB -0.295 37.609 38.000 -0.160 0.000 1.051 275 I HN 0.352 nan 8.210 nan 0.000 0.409 276 E N 1.438 121.593 120.200 -0.076 0.000 2.072 276 E HA -0.138 4.224 4.350 0.019 0.000 0.191 276 E C 2.153 178.868 176.600 0.191 0.000 0.985 276 E CA 1.614 58.029 56.400 0.024 0.000 0.801 276 E CB -0.562 29.087 29.700 -0.085 0.000 0.750 276 E HN 0.367 nan 8.360 nan 0.000 0.452 277 G N 0.320 109.172 108.800 0.086 0.000 2.432 277 G HA2 -0.243 3.728 3.960 0.019 0.000 0.219 277 G HA3 -0.243 3.728 3.960 0.019 0.000 0.219 277 G C 1.696 176.810 174.900 0.356 0.000 1.135 277 G CA 1.002 46.250 45.100 0.247 0.000 0.767 277 G HN 0.449 nan 8.290 nan 0.000 0.550 278 A N 0.814 123.757 122.820 0.205 0.000 2.024 278 A HA -0.053 4.278 4.320 0.019 0.000 0.220 278 A C 2.276 179.957 177.584 0.162 0.000 1.164 278 A CA 1.954 54.090 52.037 0.165 0.000 0.643 278 A CB -0.330 18.724 19.000 0.090 0.000 0.806 278 A HN 0.426 nan 8.150 nan 0.000 0.451 279 K N -1.509 119.004 120.400 0.187 0.000 2.032 279 K HA -0.173 4.158 4.320 0.019 0.000 0.209 279 K C 1.784 178.443 176.600 0.098 0.000 1.048 279 K CA 1.701 58.062 56.287 0.124 0.000 0.927 279 K CB -0.397 32.182 32.500 0.131 0.000 0.712 279 K HN 0.527 nan 8.250 nan 0.000 0.441 280 F N 2.060 122.030 119.950 0.034 0.000 2.134 280 F HA -0.194 4.344 4.527 0.019 0.000 0.299 280 F C 1.861 177.686 175.800 0.041 0.000 1.097 280 F CA 1.142 59.112 58.000 -0.050 0.000 1.264 280 F CB -0.047 38.899 39.000 -0.090 0.000 1.001 280 F HN -0.109 nan 8.300 nan 0.000 0.479 281 I N 0.044 120.688 120.570 0.123 0.000 2.361 281 I HA -0.276 3.906 4.170 0.019 0.000 0.251 281 I C 2.098 178.170 176.117 -0.074 0.000 1.133 281 I CA 1.184 62.504 61.300 0.033 0.000 1.413 281 I CB -1.278 36.813 38.000 0.152 0.000 1.073 281 I HN 0.253 nan 8.210 nan 0.000 0.424 282 M N -0.609 118.959 119.600 -0.053 0.000 2.447 282 M HA 0.112 4.603 4.480 0.019 0.000 0.264 282 M C 1.733 177.968 176.300 -0.109 0.000 1.095 282 M CA 1.097 56.361 55.300 -0.060 0.000 1.125 282 M CB -0.692 31.894 32.600 -0.023 0.000 1.389 282 M HN 0.418 nan 8.290 nan 0.000 0.459 283 G N -1.373 107.319 108.800 -0.179 0.000 3.685 283 G HA2 -0.126 3.845 3.960 0.019 0.000 0.215 283 G HA3 -0.126 3.845 3.960 0.019 0.000 0.215 283 G C -0.019 174.753 174.900 -0.212 0.000 0.987 283 G CA -0.322 44.662 45.100 -0.194 0.000 0.884 283 G HN 0.348 nan 8.290 nan 0.000 0.406 284 D N 2.065 122.367 120.400 -0.163 0.000 2.380 284 D HA 0.379 5.030 4.640 0.019 0.000 0.270 284 D C 1.309 177.518 176.300 -0.151 0.000 1.363 284 D CA 0.496 54.416 54.000 -0.134 0.000 1.057 284 D CB 0.731 41.474 40.800 -0.096 0.000 1.096 284 D HN 0.107 nan 8.370 nan 0.000 0.524 285 S N 1.343 116.961 115.700 -0.137 0.000 2.470 285 S HA -0.114 4.367 4.470 0.019 0.000 0.225 285 S C 2.045 176.641 174.600 -0.006 0.000 1.006 285 S CA 0.656 58.849 58.200 -0.012 0.000 0.934 285 S CB 0.160 63.348 63.200 -0.019 0.000 0.778 285 S HN 0.644 nan 8.310 nan 0.000 0.517 286 S N 1.095 116.742 115.700 -0.088 0.000 2.423 286 S HA -0.017 4.465 4.470 0.019 0.000 0.231 286 S C 1.824 176.279 174.600 -0.242 0.000 1.014 286 S CA 0.789 58.914 58.200 -0.125 0.000 0.965 286 S CB -0.707 62.434 63.200 -0.098 0.000 0.785 286 S HN 0.282 nan 8.310 nan 0.000 0.495 287 V N 1.825 121.537 119.914 -0.336 0.000 2.380 287 V HA -0.266 3.865 4.120 0.019 0.000 0.251 287 V C 2.738 178.137 176.094 -1.160 0.000 1.063 287 V CA 2.513 64.421 62.300 -0.653 0.000 1.055 287 V CB -0.833 30.594 31.823 -0.659 0.000 0.657 287 V HN 0.678 nan 8.190 nan 0.000 0.455 288 Q N -0.801 118.399 119.800 -1.000 0.000 2.096 288 Q HA -0.254 4.098 4.340 0.019 0.000 0.204 288 Q C 1.941 177.687 176.000 -0.424 0.000 0.982 288 Q CA 2.284 57.530 55.803 -0.929 0.000 0.850 288 Q CB -0.147 28.206 28.738 -0.641 0.000 0.901 288 Q HN 0.726 nan 8.270 nan 0.000 0.422 289 D N -0.288 119.938 120.400 -0.290 0.000 2.183 289 D HA -0.142 4.509 4.640 0.019 0.000 0.203 289 D C 1.854 178.088 176.300 -0.111 0.000 0.969 289 D CA 0.923 54.842 54.000 -0.136 0.000 0.842 289 D CB 0.028 40.771 40.800 -0.095 0.000 0.957 289 D HN 0.432 nan 8.370 nan 0.000 0.484 290 Q N -0.150 119.531 119.800 -0.199 0.000 2.050 290 Q HA -0.146 4.205 4.340 0.019 0.000 0.202 290 Q C 2.258 178.272 176.000 0.024 0.000 0.980 290 Q CA 0.969 56.706 55.803 -0.110 0.000 0.840 290 Q CB -0.078 28.562 28.738 -0.164 0.000 0.898 290 Q HN 0.378 nan 8.270 nan 0.000 0.424 291 W N 1.514 122.761 121.300 -0.089 0.000 2.335 291 W HA -0.158 4.514 4.660 0.019 0.000 0.311 291 W C 2.156 178.632 176.519 -0.071 0.000 1.213 291 W CA 0.846 58.135 57.345 -0.094 0.000 1.274 291 W CB -1.006 28.375 29.460 -0.130 0.000 1.148 291 W HN 0.200 nan 8.180 nan 0.000 0.498 292 K N 0.610 121.124 120.400 0.189 0.000 2.020 292 K HA -0.258 4.074 4.320 0.019 0.000 0.212 292 K C 2.071 178.717 176.600 0.076 0.000 1.050 292 K CA 2.108 58.477 56.287 0.137 0.000 0.929 292 K CB -0.453 32.105 32.500 0.097 0.000 0.714 292 K HN 0.072 nan 8.250 nan 0.000 0.443 293 E N 0.464 120.687 120.200 0.038 0.000 2.077 293 E HA -0.184 4.178 4.350 0.019 0.000 0.193 293 E C 2.068 178.597 176.600 -0.120 0.000 0.989 293 E CA 1.026 57.438 56.400 0.019 0.000 0.800 293 E CB -0.029 29.691 29.700 0.033 0.000 0.746 293 E HN 0.351 nan 8.360 nan 0.000 0.452 294 L N 0.939 122.078 121.223 -0.141 0.000 2.201 294 L HA -0.140 4.212 4.340 0.019 0.000 0.212 294 L C 2.698 179.158 176.870 -0.683 0.000 1.105 294 L CA 1.220 55.867 54.840 -0.321 0.000 0.775 294 L CB -0.345 41.674 42.059 -0.066 0.000 0.913 294 L HN 0.219 nan 8.230 nan 0.000 0.440 295 S N -2.161 113.325 115.700 -0.356 0.000 2.436 295 S HA -0.162 4.320 4.470 0.019 0.000 0.228 295 S C 0.819 175.325 174.600 -0.156 0.000 1.014 295 S CA 0.173 58.228 58.200 -0.242 0.000 0.950 295 S CB -0.262 63.007 63.200 0.116 0.000 0.784 295 S HN 0.527 nan 8.310 nan 0.000 0.504 296 H N 1.457 120.610 119.070 0.139 0.000 2.770 296 H HA -0.133 4.434 4.556 0.019 0.000 0.309 296 H C 0.838 176.281 175.328 0.191 0.000 1.206 296 H CA 1.203 57.326 56.048 0.125 0.000 1.147 296 H CB -2.563 27.242 29.762 0.071 0.000 1.422 296 H HN 0.949 nan 8.280 nan 0.000 0.420 297 E N -0.142 120.256 120.200 0.329 0.000 2.338 297 E HA -0.121 4.240 4.350 0.019 0.000 0.197 297 E C 1.030 177.687 176.600 0.094 0.000 1.007 297 E CA 1.047 57.608 56.400 0.269 0.000 0.849 297 E CB 0.175 30.040 29.700 0.273 0.000 0.774 297 E HN 0.377 nan 8.360 nan 0.000 0.506 298 D N 1.217 121.683 120.400 0.111 0.000 2.162 298 D HA -0.035 4.617 4.640 0.019 0.000 0.203 298 D C 1.370 177.699 176.300 0.048 0.000 0.967 298 D CA 0.257 54.291 54.000 0.057 0.000 0.840 298 D CB -0.282 40.557 40.800 0.066 0.000 0.972 298 D HN 0.184 nan 8.370 nan 0.000 0.482 299 L N 0.000 121.272 121.223 0.082 0.000 2.949 299 L HA 0.000 4.351 4.340 0.019 0.000 0.249 299 L CA 0.000 54.874 54.840 0.056 0.000 0.813 299 L CB 0.000 42.105 42.059 0.077 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502