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 1ecv_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKT DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE DMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.668 176.600 0.114 0.000 1.382 2 E CA 0.000 56.445 56.400 0.075 0.000 0.976 2 E CB 0.000 29.741 29.700 0.069 0.000 0.812 3 M N 1.534 121.212 119.600 0.130 0.000 2.394 3 M HA 0.167 4.647 4.480 0.001 0.000 0.264 3 M C 1.392 177.886 176.300 0.324 0.000 1.073 3 M CA 1.273 56.711 55.300 0.230 0.000 1.111 3 M CB 0.044 32.722 32.600 0.130 0.000 1.401 3 M HN 0.514 nan 8.290 nan 0.000 0.448 4 E N 1.628 121.952 120.200 0.206 0.000 2.047 4 E HA -0.155 4.195 4.350 0.001 0.000 0.191 4 E C 1.884 178.616 176.600 0.221 0.000 0.987 4 E CA 1.422 57.942 56.400 0.200 0.000 0.799 4 E CB 0.133 29.892 29.700 0.100 0.000 0.752 4 E HN 0.573 nan 8.360 nan 0.000 0.449 5 K N 0.458 120.950 120.400 0.155 0.000 2.063 5 K HA -0.234 4.086 4.320 0.001 0.000 0.208 5 K C 2.198 178.874 176.600 0.127 0.000 1.048 5 K CA 1.657 58.019 56.287 0.125 0.000 0.928 5 K CB -0.143 32.406 32.500 0.082 0.000 0.713 5 K HN 0.201 nan 8.250 nan 0.000 0.442 6 E N 0.548 120.847 120.200 0.164 0.000 2.110 6 E HA -0.231 4.120 4.350 0.001 0.000 0.193 6 E C 1.836 178.476 176.600 0.067 0.000 0.988 6 E CA 0.968 57.445 56.400 0.128 0.000 0.804 6 E CB -0.184 29.634 29.700 0.198 0.000 0.745 6 E HN 0.267 nan 8.360 nan 0.000 0.458 7 F N 1.825 121.827 119.950 0.086 0.000 2.046 7 F HA -0.191 4.337 4.527 0.000 0.000 0.297 7 F C 2.103 177.942 175.800 0.065 0.000 1.123 7 F CA 2.286 60.339 58.000 0.089 0.000 1.199 7 F CB -0.123 38.997 39.000 0.201 0.000 0.972 7 F HN 0.050 nan 8.300 nan 0.000 0.474 8 E N -0.526 119.824 120.200 0.251 0.000 2.153 8 E HA -0.290 4.060 4.350 0.001 0.000 0.194 8 E C 2.185 178.760 176.600 -0.041 0.000 0.988 8 E CA 1.170 57.635 56.400 0.108 0.000 0.811 8 E CB -0.333 29.464 29.700 0.161 0.000 0.746 8 E HN 0.595 nan 8.360 nan 0.000 0.466 9 Q N 0.756 120.521 119.800 -0.058 0.000 2.050 9 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 9 Q C 2.245 178.103 176.000 -0.237 0.000 0.980 9 Q CA 1.317 57.049 55.803 -0.119 0.000 0.840 9 Q CB -0.032 28.651 28.738 -0.092 0.000 0.898 9 Q HN 0.306 nan 8.270 nan 0.000 0.424 10 I N 0.796 121.121 120.570 -0.407 0.000 2.163 10 I HA -0.293 3.878 4.170 0.001 0.000 0.243 10 I C 1.901 177.651 176.117 -0.611 0.000 1.085 10 I CA 1.212 62.087 61.300 -0.709 0.000 1.347 10 I CB -0.458 36.702 38.000 -1.401 0.000 1.044 10 I HN 0.227 nan 8.210 nan 0.000 0.408 11 D N 1.366 121.502 120.400 -0.440 0.000 2.103 11 D HA -0.236 4.405 4.640 0.001 0.000 0.190 11 D C 2.152 178.384 176.300 -0.114 0.000 0.997 11 D CA 1.657 55.557 54.000 -0.167 0.000 0.833 11 D CB -0.322 40.381 40.800 -0.162 0.000 0.961 11 D HN 0.347 nan 8.370 nan 0.000 0.447 12 K N 0.570 120.906 120.400 -0.106 0.000 2.074 12 K HA -0.147 4.173 4.320 0.001 0.000 0.209 12 K C 1.564 178.116 176.600 -0.080 0.000 1.048 12 K CA 1.953 58.200 56.287 -0.067 0.000 0.926 12 K CB -0.339 32.132 32.500 -0.048 0.000 0.713 12 K HN 0.173 nan 8.250 nan 0.000 0.444 13 S N -0.307 115.316 115.700 -0.128 0.000 2.671 13 S HA 0.218 4.688 4.470 0.001 0.000 0.220 13 S C 1.020 175.550 174.600 -0.117 0.000 0.951 13 S CA 0.016 58.147 58.200 -0.116 0.000 0.932 13 S CB -0.015 63.106 63.200 -0.131 0.000 0.777 13 S HN 0.610 nan 8.310 nan 0.000 0.508 14 G N 1.822 110.557 108.800 -0.108 0.000 2.390 14 G HA2 -0.278 3.683 3.960 0.001 0.000 0.299 14 G HA3 -0.278 3.683 3.960 0.001 0.000 0.299 14 G C 0.330 175.172 174.900 -0.098 0.000 1.002 14 G CA 0.440 45.503 45.100 -0.062 0.000 0.979 14 G HN 1.080 nan 8.290 nan 0.000 0.513 15 S N -2.138 113.408 115.700 -0.257 0.000 2.588 15 S HA 0.277 4.747 4.470 0.001 0.000 0.245 15 S C 1.295 175.706 174.600 -0.316 0.000 1.021 15 S CA 0.040 58.091 58.200 -0.248 0.000 1.006 15 S CB -0.138 62.919 63.200 -0.239 0.000 0.830 15 S HN 0.537 nan 8.310 nan 0.000 0.468 16 W N 2.288 123.537 121.300 -0.086 0.000 2.321 16 W HA -0.141 4.520 4.660 0.001 0.000 0.306 16 W C 2.647 179.190 176.519 0.040 0.000 1.217 16 W CA 1.205 58.517 57.345 -0.056 0.000 1.257 16 W CB -0.426 28.979 29.460 -0.092 0.000 1.145 16 W HN 0.497 nan 8.180 nan 0.000 0.509 17 A N 0.284 123.247 122.820 0.237 0.000 1.933 17 A HA -0.075 4.245 4.320 0.001 0.000 0.218 17 A C 2.047 179.746 177.584 0.192 0.000 1.175 17 A CA 2.322 54.494 52.037 0.226 0.000 0.628 17 A CB -1.241 17.848 19.000 0.148 0.000 0.814 17 A HN 0.216 nan 8.150 nan 0.000 0.444 18 A N 0.027 122.903 122.820 0.094 0.000 1.898 18 A HA -0.008 4.313 4.320 0.001 0.000 0.216 18 A C 1.986 179.598 177.584 0.047 0.000 1.181 18 A CA 1.472 53.539 52.037 0.051 0.000 0.620 18 A CB -0.476 18.519 19.000 -0.008 0.000 0.819 18 A HN 0.384 nan 8.150 nan 0.000 0.442 19 I N -1.275 119.304 120.570 0.015 0.000 2.151 19 I HA -0.260 3.910 4.170 0.001 0.000 0.243 19 I C 2.402 178.611 176.117 0.152 0.000 1.080 19 I CA 1.722 63.044 61.300 0.036 0.000 1.339 19 I CB -1.648 36.314 38.000 -0.064 0.000 1.039 19 I HN 0.545 nan 8.210 nan 0.000 0.409 20 Y N 1.982 122.356 120.300 0.123 0.000 2.181 20 Y HA -0.283 4.268 4.550 0.000 0.000 0.288 20 Y C 2.738 178.698 175.900 0.101 0.000 1.146 20 Y CA 1.852 60.037 58.100 0.143 0.000 1.164 20 Y CB -0.463 38.102 38.460 0.175 0.000 0.982 20 Y HN 0.289 nan 8.280 nan 0.000 0.515 21 Q N -0.137 119.646 119.800 -0.029 0.000 2.135 21 Q HA -0.222 4.118 4.340 0.001 0.000 0.204 21 Q C 1.773 177.763 176.000 -0.015 0.000 0.981 21 Q CA 1.714 57.475 55.803 -0.070 0.000 0.856 21 Q CB -0.221 28.560 28.738 0.072 0.000 0.902 21 Q HN 0.477 nan 8.270 nan 0.000 0.425 22 D N 0.689 121.107 120.400 0.030 0.000 2.104 22 D HA -0.150 4.490 4.640 0.001 0.000 0.194 22 D C 1.875 178.189 176.300 0.024 0.000 0.994 22 D CA 1.039 55.072 54.000 0.054 0.000 0.830 22 D CB -0.241 40.581 40.800 0.038 0.000 0.959 22 D HN 0.249 nan 8.370 nan 0.000 0.452 23 I N 0.829 121.386 120.570 -0.022 0.000 2.151 23 I HA -0.291 3.880 4.170 0.001 0.000 0.243 23 I C 2.584 178.632 176.117 -0.115 0.000 1.080 23 I CA 1.189 62.464 61.300 -0.042 0.000 1.339 23 I CB -0.185 37.813 38.000 -0.003 0.000 1.039 23 I HN -0.069 nan 8.210 nan 0.000 0.409 24 R N -0.402 119.924 120.500 -0.290 0.000 2.103 24 R HA -0.210 4.131 4.340 0.001 0.000 0.242 24 R C 2.381 178.522 176.300 -0.266 0.000 1.142 24 R CA 1.436 57.345 56.100 -0.318 0.000 0.960 24 R CB -0.579 29.452 30.300 -0.449 0.000 0.858 24 R HN 0.505 nan 8.270 nan 0.000 0.439 25 H N 0.318 119.333 119.070 -0.092 0.000 2.395 25 H HA -0.034 4.522 4.556 0.001 0.000 0.299 25 H C 1.703 177.001 175.328 -0.050 0.000 1.070 25 H CA 1.196 57.208 56.048 -0.060 0.000 1.356 25 H CB 0.227 29.958 29.762 -0.051 0.000 1.401 25 H HN 0.362 nan 8.280 nan 0.000 0.524 26 E N 0.572 120.823 120.200 0.084 0.000 2.285 26 E HA 0.099 4.450 4.350 0.001 0.000 0.194 26 E C 0.945 177.549 176.600 0.006 0.000 0.997 26 E CA 0.033 56.455 56.400 0.037 0.000 0.845 26 E CB 0.257 29.978 29.700 0.036 0.000 0.782 26 E HN 0.257 nan 8.360 nan 0.000 0.491 27 A N 1.463 124.282 122.820 -0.001 0.000 2.520 27 A HA 0.057 4.378 4.320 0.001 0.000 0.235 27 A C 0.388 177.952 177.584 -0.032 0.000 1.065 27 A CA -0.079 51.965 52.037 0.012 0.000 0.764 27 A CB 0.315 19.332 19.000 0.030 0.000 1.002 27 A HN 0.047 nan 8.150 nan 0.000 0.502 28 S N 0.781 116.456 115.700 -0.040 0.000 2.558 28 S HA 0.181 4.651 4.470 0.001 0.000 0.288 28 S C -0.111 174.294 174.600 -0.326 0.000 1.318 28 S CA 0.260 58.304 58.200 -0.260 0.000 1.056 28 S CB 0.297 63.375 63.200 -0.203 0.000 0.853 28 S HN 0.698 nan 8.310 nan 0.000 0.505 29 D N 1.448 121.469 120.400 -0.631 0.000 2.471 29 D HA 0.523 5.163 4.640 0.001 0.000 0.245 29 D C -1.302 174.488 176.300 -0.850 0.000 1.116 29 D CA -0.346 53.354 54.000 -0.499 0.000 0.853 29 D CB 0.299 40.955 40.800 -0.240 0.000 1.123 29 D HN 0.195 nan 8.370 nan 0.000 0.540 30 F N 3.141 122.767 119.950 -0.539 0.000 2.579 30 F HA 0.548 5.075 4.527 0.000 0.000 0.324 30 F C -1.642 174.101 175.800 -0.094 0.000 1.058 30 F CA -1.947 55.788 58.000 -0.442 0.000 0.944 30 F CB 1.400 40.002 39.000 -0.664 0.000 1.245 30 F HN 0.128 nan 8.300 nan 0.000 0.477 31 P HA 0.124 nan 4.420 nan 0.000 0.272 31 P C -0.750 176.722 177.300 0.286 0.000 1.223 31 P CA -0.223 62.998 63.100 0.202 0.000 0.784 31 P CB 0.847 32.631 31.700 0.140 0.000 0.923 32 C N 2.386 121.822 119.300 0.227 0.000 3.114 32 C HA 0.297 4.757 4.460 0.001 0.000 0.215 32 C C 1.908 176.953 174.990 0.093 0.000 1.759 32 C CA -0.324 58.810 59.018 0.194 0.000 1.455 32 C CB -1.218 26.633 27.740 0.185 0.000 2.528 32 C HN 0.614 nan 8.230 nan 0.000 0.511 33 R N 1.363 121.910 120.500 0.079 0.000 2.081 33 R HA -0.107 4.233 4.340 0.001 0.000 0.235 33 R C 2.341 178.624 176.300 -0.028 0.000 1.131 33 R CA 1.661 57.778 56.100 0.028 0.000 0.960 33 R CB -0.435 29.885 30.300 0.033 0.000 0.856 33 R HN 0.565 nan 8.270 nan 0.000 0.436 34 V N 0.108 120.008 119.914 -0.023 0.000 2.427 34 V HA -0.129 3.992 4.120 0.001 0.000 0.248 34 V C 1.937 177.797 176.094 -0.389 0.000 1.051 34 V CA 1.992 64.221 62.300 -0.119 0.000 1.048 34 V CB -0.570 31.241 31.823 -0.020 0.000 0.666 34 V HN 0.328 nan 8.190 nan 0.000 0.456 35 A N 0.079 122.694 122.820 -0.342 0.000 1.948 35 A HA -0.183 4.138 4.320 0.001 0.000 0.220 35 A C 2.086 179.457 177.584 -0.354 0.000 1.177 35 A CA 2.005 53.740 52.037 -0.503 0.000 0.636 35 A CB -0.496 18.482 19.000 -0.037 0.000 0.815 35 A HN 0.551 nan 8.150 nan 0.000 0.449 36 K N -0.315 119.975 120.400 -0.183 0.000 2.417 36 K HA 0.286 4.606 4.320 0.001 0.000 0.196 36 K C 0.024 176.556 176.600 -0.114 0.000 1.023 36 K CA -0.105 56.115 56.287 -0.111 0.000 1.122 36 K CB -0.300 32.177 32.500 -0.039 0.000 0.850 36 K HN 0.479 nan 8.250 nan 0.000 0.521 37 L N 1.764 122.889 121.223 -0.163 0.000 2.456 37 L HA 0.021 4.361 4.340 0.001 0.000 0.272 37 L C -1.164 175.647 176.870 -0.098 0.000 1.189 37 L CA -1.307 53.465 54.840 -0.113 0.000 0.846 37 L CB 0.106 42.093 42.059 -0.119 0.000 1.111 37 L HN -0.135 nan 8.230 nan 0.000 0.475 38 P HA -0.243 nan 4.420 nan 0.000 0.216 38 P C 1.235 178.514 177.300 -0.035 0.000 1.157 38 P CA 1.538 64.615 63.100 -0.038 0.000 0.880 38 P CB 0.051 31.738 31.700 -0.022 0.000 0.791 39 K N -1.166 119.213 120.400 -0.035 0.000 2.218 39 K HA -0.159 4.161 4.320 0.001 0.000 0.205 39 K C 1.195 177.782 176.600 -0.022 0.000 1.046 39 K CA 1.708 57.982 56.287 -0.021 0.000 0.933 39 K CB -0.799 31.692 32.500 -0.014 0.000 0.728 39 K HN 0.085 nan 8.250 nan 0.000 0.454 40 N N 1.019 119.671 118.700 -0.080 0.000 2.322 40 N HA 0.021 4.761 4.740 0.001 0.000 0.194 40 N C 0.842 176.331 175.510 -0.035 0.000 1.126 40 N CA 0.280 53.275 53.050 -0.092 0.000 0.845 40 N CB 0.409 38.651 38.487 -0.409 0.000 0.976 40 N HN 0.339 nan 8.380 nan 0.000 0.475 41 K N 1.567 121.953 120.400 -0.024 0.000 2.044 41 K HA -0.149 4.171 4.320 0.001 0.000 0.210 41 K C 1.140 177.753 176.600 0.021 0.000 1.049 41 K CA 1.523 57.806 56.287 -0.007 0.000 0.927 41 K CB 0.051 32.548 32.500 -0.005 0.000 0.713 41 K HN 0.238 nan 8.250 nan 0.000 0.443 42 N N 0.330 119.050 118.700 0.034 0.000 2.449 42 N HA -0.086 4.654 4.740 0.001 0.000 0.191 42 N C 0.642 176.198 175.510 0.077 0.000 1.161 42 N CA 0.583 53.659 53.050 0.044 0.000 0.863 42 N CB 0.029 38.539 38.487 0.039 0.000 0.980 42 N HN 0.161 nan 8.380 nan 0.000 0.458 43 R N -0.712 119.862 120.500 0.124 0.000 2.334 43 R HA 0.230 4.570 4.340 0.001 0.000 0.216 43 R C -0.474 175.932 176.300 0.177 0.000 0.905 43 R CA -0.124 56.088 56.100 0.186 0.000 1.064 43 R CB 0.153 30.652 30.300 0.331 0.000 1.046 43 R HN 0.188 nan 8.270 nan 0.000 0.508 44 N N 0.809 119.584 118.700 0.124 0.000 2.372 44 N HA 0.114 4.855 4.740 0.001 0.000 0.291 44 N C 0.134 175.626 175.510 -0.029 0.000 1.024 44 N CA -0.221 52.880 53.050 0.085 0.000 0.873 44 N CB 2.162 40.713 38.487 0.106 0.000 1.206 44 N HN 0.011 nan 8.380 nan 0.000 0.486 45 R N 1.837 122.271 120.500 -0.110 0.000 2.073 45 R HA -0.012 4.329 4.340 0.001 0.000 0.229 45 R C -0.372 175.614 176.300 -0.524 0.000 1.120 45 R CA 1.384 57.270 56.100 -0.357 0.000 0.967 45 R CB 0.200 30.221 30.300 -0.465 0.000 0.862 45 R HN 0.495 nan 8.270 nan 0.000 0.436 46 Y N -0.547 119.774 120.300 0.035 0.000 2.391 46 Y HA 0.314 4.865 4.550 0.001 0.000 0.341 46 Y C 0.782 176.705 175.900 0.038 0.000 0.965 46 Y CA -1.065 57.058 58.100 0.038 0.000 1.067 46 Y CB 1.550 40.035 38.460 0.043 0.000 1.199 46 Y HN -0.158 nan 8.280 nan 0.000 0.450 47 R N 0.716 121.332 120.500 0.192 0.000 2.103 47 R HA -0.184 4.156 4.340 0.001 0.000 0.242 47 R C -0.044 176.325 176.300 0.114 0.000 1.142 47 R CA 2.290 58.461 56.100 0.119 0.000 0.960 47 R CB 0.077 30.435 30.300 0.097 0.000 0.858 47 R HN 0.755 nan 8.270 nan 0.000 0.439 48 D N -0.113 120.368 120.400 0.134 0.000 2.325 48 D HA 0.033 4.673 4.640 0.001 0.000 0.225 48 D C -0.385 175.967 176.300 0.087 0.000 1.096 48 D CA 0.231 54.287 54.000 0.093 0.000 0.844 48 D CB 0.857 41.698 40.800 0.068 0.000 0.925 48 D HN 0.044 nan 8.370 nan 0.000 0.513 49 V N -0.196 119.794 119.914 0.126 0.000 2.409 49 V HA 0.564 4.685 4.120 0.001 0.000 0.290 49 V C -1.063 175.082 176.094 0.086 0.000 1.017 49 V CA -0.229 62.125 62.300 0.091 0.000 0.841 49 V CB 1.504 33.373 31.823 0.077 0.000 1.003 49 V HN -0.112 nan 8.190 nan 0.000 0.426 50 S N 8.127 123.845 115.700 0.030 0.000 2.548 50 S HA 0.721 5.192 4.470 0.001 0.000 0.286 50 S C -2.981 171.587 174.600 -0.053 0.000 1.098 50 S CA -1.063 57.165 58.200 0.047 0.000 0.930 50 S CB 2.529 65.775 63.200 0.076 0.000 1.070 50 S HN 0.817 nan 8.310 nan 0.000 0.480 51 P HA 0.327 nan 4.420 nan 0.000 0.279 51 P C -0.892 176.413 177.300 0.009 0.000 1.239 51 P CA -0.476 62.576 63.100 -0.080 0.000 0.789 51 P CB 0.178 31.886 31.700 0.014 0.000 0.933 52 F N 1.384 121.360 119.950 0.044 0.000 2.563 52 F HA -0.010 4.518 4.527 0.001 0.000 0.363 52 F C 1.911 177.704 175.800 -0.012 0.000 1.123 52 F CA 0.316 58.335 58.000 0.033 0.000 1.307 52 F CB -0.600 38.379 39.000 -0.034 0.000 1.115 52 F HN 0.325 nan 8.300 nan 0.000 0.592 53 D N 0.778 121.336 120.400 0.263 0.000 2.133 53 D HA -0.264 4.376 4.640 0.001 0.000 0.195 53 D C 2.000 178.373 176.300 0.122 0.000 0.997 53 D CA 2.370 56.471 54.000 0.167 0.000 0.840 53 D CB -0.502 40.389 40.800 0.152 0.000 0.947 53 D HN 0.826 nan 8.370 nan 0.000 0.452 54 H N 0.208 119.326 119.070 0.079 0.000 2.457 54 H HA 0.029 4.585 4.556 0.001 0.000 0.294 54 H C 1.498 176.862 175.328 0.059 0.000 1.064 54 H CA 1.788 57.835 56.048 -0.002 0.000 1.330 54 H CB -0.204 29.446 29.762 -0.187 0.000 1.395 54 H HN 0.074 nan 8.280 nan 0.000 0.541 55 S N 0.313 115.803 115.700 -0.350 0.000 2.578 55 S HA 0.131 4.601 4.470 0.001 0.000 0.231 55 S C 0.760 175.352 174.600 -0.014 0.000 0.994 55 S CA -0.712 57.431 58.200 -0.096 0.000 0.956 55 S CB -0.082 63.087 63.200 -0.052 0.000 0.870 55 S HN 0.632 nan 8.310 nan 0.000 0.494 56 R N 1.449 121.947 120.500 -0.004 0.000 2.643 56 R HA 0.272 4.612 4.340 0.001 0.000 0.270 56 R C -0.304 175.996 176.300 -0.001 0.000 1.061 56 R CA -0.483 55.622 56.100 0.008 0.000 1.107 56 R CB 0.134 30.471 30.300 0.062 0.000 0.999 56 R HN 0.117 nan 8.270 nan 0.000 0.460 57 I N 3.088 123.631 120.570 -0.046 0.000 2.396 57 I HA 0.093 4.264 4.170 0.001 0.000 0.289 57 I C 0.420 176.504 176.117 -0.054 0.000 1.056 57 I CA -0.119 61.148 61.300 -0.055 0.000 1.365 57 I CB 0.749 38.685 38.000 -0.106 0.000 1.407 57 I HN 0.643 nan 8.210 nan 0.000 0.509 58 K N 5.830 126.234 120.400 0.007 0.000 2.227 58 K HA 0.373 4.693 4.320 0.001 0.000 0.280 58 K C -0.588 176.043 176.600 0.052 0.000 1.041 58 K CA -1.016 55.293 56.287 0.037 0.000 0.905 58 K CB 1.330 33.881 32.500 0.085 0.000 1.068 58 K HN 0.215 nan 8.250 nan 0.000 0.470 59 L N 3.064 124.289 121.223 0.002 0.000 2.426 59 L HA 0.045 4.386 4.340 0.001 0.000 0.271 59 L C 0.723 177.681 176.870 0.147 0.000 1.169 59 L CA 0.288 55.126 54.840 -0.003 0.000 0.836 59 L CB -0.083 41.944 42.059 -0.054 0.000 1.112 59 L HN 0.601 nan 8.230 nan 0.000 0.465 60 H N 2.844 121.924 119.070 0.017 0.000 2.983 60 H HA 0.205 4.761 4.556 0.000 0.000 0.222 60 H C -0.229 175.118 175.328 0.030 0.000 1.828 60 H CA -0.402 55.663 56.048 0.030 0.000 1.309 60 H CB 0.053 29.845 29.762 0.050 0.000 1.644 60 H HN 0.540 nan 8.280 nan 0.000 0.561 61 Q N -0.666 119.211 119.800 0.129 0.000 2.451 61 Q HA 0.310 4.651 4.340 0.001 0.000 0.281 61 Q C -0.164 175.869 176.000 0.055 0.000 1.099 61 Q CA -0.942 54.909 55.803 0.081 0.000 0.806 61 Q CB 1.781 30.556 28.738 0.063 0.000 1.419 61 Q HN 0.217 nan 8.270 nan 0.000 0.427 62 E N 0.772 120.999 120.200 0.045 0.000 2.122 62 E HA -0.159 4.191 4.350 0.001 0.000 0.190 62 E C 0.779 177.396 176.600 0.029 0.000 0.977 62 E CA 1.323 57.743 56.400 0.033 0.000 0.820 62 E CB 0.157 29.874 29.700 0.029 0.000 0.770 62 E HN 0.839 nan 8.360 nan 0.000 0.462 63 D N 0.830 121.248 120.400 0.030 0.000 2.088 63 D HA -0.174 4.466 4.640 0.001 0.000 0.191 63 D C 0.375 176.687 176.300 0.021 0.000 0.992 63 D CA 1.141 55.157 54.000 0.027 0.000 0.831 63 D CB 0.174 40.994 40.800 0.034 0.000 0.973 63 D HN -0.049 nan 8.370 nan 0.000 0.447 64 N N -0.704 118.003 118.700 0.011 0.000 2.549 64 N HA 0.092 4.832 4.740 0.001 0.000 0.290 64 N C -1.150 174.348 175.510 -0.020 0.000 1.122 64 N CA -0.386 52.666 53.050 0.003 0.000 0.885 64 N CB 1.513 39.999 38.487 -0.001 0.000 1.455 64 N HN 0.132 nan 8.380 nan 0.000 0.521 65 D N 1.939 122.351 120.400 0.019 0.000 2.363 65 D HA -0.096 4.545 4.640 0.001 0.000 0.226 65 D C 0.033 176.336 176.300 0.006 0.000 1.020 65 D CA 0.179 54.188 54.000 0.015 0.000 0.892 65 D CB -0.436 40.394 40.800 0.051 0.000 0.900 65 D HN 0.442 nan 8.370 nan 0.000 0.531 66 Y N 0.900 121.138 120.300 -0.103 0.000 2.359 66 Y HA 0.407 4.957 4.550 0.000 0.000 0.334 66 Y C -0.435 175.384 175.900 -0.135 0.000 1.058 66 Y CA -0.829 57.215 58.100 -0.092 0.000 1.244 66 Y CB 0.359 38.779 38.460 -0.066 0.000 1.187 66 Y HN -0.007 nan 8.280 nan 0.000 0.510 67 I N 6.058 126.085 120.570 -0.904 0.000 2.730 67 I HA 0.293 4.463 4.170 0.001 0.000 0.298 67 I C -0.903 174.575 176.117 -1.065 0.000 1.089 67 I CA -1.039 59.724 61.300 -0.895 0.000 1.041 67 I CB 1.666 39.426 38.000 -0.399 0.000 1.235 67 I HN 0.630 nan 8.210 nan 0.000 0.423 68 N N 5.974 124.265 118.700 -0.681 0.000 2.671 68 N HA 0.420 5.160 4.740 0.001 0.000 0.274 68 N C -1.232 174.158 175.510 -0.200 0.000 1.188 68 N CA 0.235 53.099 53.050 -0.309 0.000 1.065 68 N CB 0.040 38.497 38.487 -0.050 0.000 1.415 68 N HN 0.656 nan 8.380 nan 0.000 0.511 69 A N 1.455 124.151 122.820 -0.207 0.000 2.589 69 A HA 0.660 4.981 4.320 0.001 0.000 0.296 69 A C -0.995 176.528 177.584 -0.102 0.000 1.062 69 A CA -0.652 51.299 52.037 -0.143 0.000 0.686 69 A CB 1.166 20.058 19.000 -0.179 0.000 1.282 69 A HN 0.345 nan 8.150 nan 0.000 0.404 70 S N 1.127 116.788 115.700 -0.066 0.000 2.542 70 S HA 0.634 5.105 4.470 0.001 0.000 0.293 70 S C -0.872 173.724 174.600 -0.007 0.000 1.089 70 S CA -0.614 57.567 58.200 -0.031 0.000 0.961 70 S CB 1.618 64.806 63.200 -0.019 0.000 1.062 70 S HN 0.735 nan 8.310 nan 0.000 0.483 71 L N 3.301 124.528 121.223 0.007 0.000 2.260 71 L HA 0.416 4.757 4.340 0.001 0.000 0.289 71 L C -1.488 175.344 176.870 -0.063 0.000 1.057 71 L CA -0.542 54.288 54.840 -0.016 0.000 0.811 71 L CB 0.261 42.305 42.059 -0.025 0.000 1.184 71 L HN 0.554 nan 8.230 nan 0.000 0.429 72 I N 5.712 126.222 120.570 -0.101 0.000 2.291 72 I HA 0.224 4.395 4.170 0.001 0.000 0.290 72 I C 0.326 176.170 176.117 -0.455 0.000 1.050 72 I CA -0.117 61.009 61.300 -0.290 0.000 1.245 72 I CB 0.793 38.825 38.000 0.053 0.000 1.405 72 I HN 0.397 nan 8.210 nan 0.000 0.478 73 K N 7.053 126.808 120.400 -1.075 0.000 2.347 73 K HA 0.441 4.761 4.320 0.001 0.000 0.262 73 K C -0.829 175.488 176.600 -0.472 0.000 1.052 73 K CA -0.572 55.343 56.287 -0.620 0.000 0.946 73 K CB 0.571 32.784 32.500 -0.478 0.000 1.220 73 K HN 0.356 nan 8.250 nan 0.000 0.450 74 M N 3.907 123.386 119.600 -0.202 0.000 2.261 74 M HA 0.082 4.562 4.480 0.001 0.000 0.349 74 M C 0.891 177.180 176.300 -0.018 0.000 1.305 74 M CA 0.183 55.457 55.300 -0.042 0.000 1.240 74 M CB 0.623 33.251 32.600 0.047 0.000 1.394 74 M HN 0.711 nan 8.290 nan 0.000 0.438 75 E N 2.481 122.696 120.200 0.025 0.000 2.031 75 E HA -0.211 4.139 4.350 0.001 0.000 0.193 75 E C 1.473 178.086 176.600 0.022 0.000 0.994 75 E CA 1.507 57.923 56.400 0.025 0.000 0.800 75 E CB 0.298 30.038 29.700 0.067 0.000 0.752 75 E HN 0.765 nan 8.360 nan 0.000 0.447 76 E N -0.163 120.062 120.200 0.042 0.000 2.058 76 E HA -0.215 4.136 4.350 0.001 0.000 0.194 76 E C 1.888 178.500 176.600 0.020 0.000 0.997 76 E CA 1.127 57.547 56.400 0.034 0.000 0.801 76 E CB -0.141 29.588 29.700 0.047 0.000 0.746 76 E HN 0.291 nan 8.360 nan 0.000 0.450 77 A N 0.203 123.036 122.820 0.022 0.000 2.067 77 A HA -0.127 4.194 4.320 0.001 0.000 0.219 77 A C 0.826 178.399 177.584 -0.019 0.000 1.158 77 A CA 1.013 53.056 52.037 0.010 0.000 0.661 77 A CB -0.041 18.974 19.000 0.025 0.000 0.801 77 A HN 0.432 nan 8.150 nan 0.000 0.452 78 Q N -1.753 118.027 119.800 -0.032 0.000 2.478 78 Q HA -0.189 4.151 4.340 0.001 0.000 0.286 78 Q C -0.130 175.807 176.000 -0.105 0.000 1.299 78 Q CA 1.165 56.933 55.803 -0.060 0.000 0.826 78 Q CB -1.465 27.246 28.738 -0.046 0.000 1.199 78 Q HN 0.796 nan 8.270 nan 0.000 0.451 79 R N -0.080 120.331 120.500 -0.148 0.000 2.574 79 R HA 0.556 4.896 4.340 0.001 0.000 0.288 79 R C -1.047 175.020 176.300 -0.388 0.000 1.004 79 R CA -0.236 55.689 56.100 -0.290 0.000 0.895 79 R CB 1.649 31.744 30.300 -0.341 0.000 1.191 79 R HN 0.044 nan 8.270 nan 0.000 0.444 80 S N 2.206 117.635 115.700 -0.451 0.000 2.578 80 S HA 0.622 5.093 4.470 0.001 0.000 0.301 80 S C -1.561 172.709 174.600 -0.551 0.000 1.091 80 S CA -0.498 57.459 58.200 -0.404 0.000 1.032 80 S CB 1.029 64.094 63.200 -0.225 0.000 1.064 80 S HN 0.425 nan 8.310 nan 0.000 0.508 81 Y N 0.107 120.366 120.300 -0.069 0.000 2.553 81 Y HA 0.567 5.117 4.550 0.000 0.000 0.347 81 Y C -0.341 175.528 175.900 -0.051 0.000 1.019 81 Y CA -0.995 57.088 58.100 -0.028 0.000 1.032 81 Y CB 0.978 39.451 38.460 0.022 0.000 1.284 81 Y HN 0.435 nan 8.280 nan 0.000 0.466 82 I N 3.656 124.295 120.570 0.116 0.000 2.321 82 I HA 0.259 4.429 4.170 0.001 0.000 0.291 82 I C -1.138 175.003 176.117 0.041 0.000 0.998 82 I CA -0.511 60.807 61.300 0.029 0.000 1.227 82 I CB 0.771 38.738 38.000 -0.055 0.000 1.368 82 I HN 0.275 nan 8.210 nan 0.000 0.466 83 L N 6.061 127.299 121.223 0.025 0.000 2.309 83 L HA 0.618 4.958 4.340 0.001 0.000 0.282 83 L C 0.158 177.019 176.870 -0.015 0.000 1.036 83 L CA 0.133 54.979 54.840 0.010 0.000 0.806 83 L CB 1.764 43.824 42.059 0.001 0.000 1.220 83 L HN 0.525 nan 8.230 nan 0.000 0.429 84 T N 1.471 116.031 114.554 0.009 0.000 2.864 84 T HA 0.444 4.794 4.350 0.001 0.000 0.299 84 T C -1.001 173.703 174.700 0.006 0.000 1.166 84 T CA -0.675 61.417 62.100 -0.013 0.000 1.007 84 T CB 1.364 70.211 68.868 -0.035 0.000 1.219 84 T HN 0.661 nan 8.240 nan 0.000 0.506 85 Q N 1.231 121.011 119.800 -0.034 0.000 2.396 85 Q HA 0.551 4.891 4.340 0.001 0.000 0.221 85 Q C 0.563 176.461 176.000 -0.171 0.000 1.025 85 Q CA -0.775 55.012 55.803 -0.028 0.000 0.946 85 Q CB 0.130 28.866 28.738 -0.004 0.000 1.224 85 Q HN 0.750 nan 8.270 nan 0.000 0.539 86 G N 1.927 110.658 108.800 -0.114 0.000 2.299 86 G HA2 0.276 4.237 3.960 0.001 0.000 0.256 86 G HA3 0.276 4.237 3.960 0.001 0.000 0.256 86 G C -2.349 172.349 174.900 -0.337 0.000 1.259 86 G CA -0.937 43.983 45.100 -0.299 0.000 0.943 86 G HN 0.464 nan 8.290 nan 0.000 0.479 87 P HA 0.010 nan 4.420 nan 0.000 0.265 87 P C 0.009 177.193 177.300 -0.194 0.000 1.187 87 P CA -0.323 62.528 63.100 -0.415 0.000 0.766 87 P CB 0.680 31.972 31.700 -0.680 0.000 0.820 88 L N 5.972 127.116 121.223 -0.132 0.000 2.439 88 L HA 0.262 4.603 4.340 0.001 0.000 0.259 88 L C -1.167 175.675 176.870 -0.047 0.000 1.129 88 L CA -2.219 52.576 54.840 -0.076 0.000 0.803 88 L CB -0.191 41.835 42.059 -0.055 0.000 1.161 88 L HN 0.292 nan 8.230 nan 0.000 0.462 89 P HA -0.115 nan 4.420 nan 0.000 0.218 89 P C 0.806 178.104 177.300 -0.004 0.000 1.148 89 P CA 1.091 64.191 63.100 -0.001 0.000 0.822 89 P CB 0.140 31.840 31.700 -0.001 0.000 0.784 90 N N -1.386 117.303 118.700 -0.018 0.000 2.398 90 N HA -0.025 4.716 4.740 0.001 0.000 0.188 90 N C 0.748 176.165 175.510 -0.154 0.000 1.122 90 N CA 1.097 54.124 53.050 -0.037 0.000 0.866 90 N CB -1.056 37.440 38.487 0.014 0.000 0.970 90 N HN 0.178 nan 8.380 nan 0.000 0.462 91 T N -4.068 110.400 114.554 -0.144 0.000 3.132 91 T HA 0.243 4.593 4.350 0.001 0.000 0.274 91 T C 1.376 175.936 174.700 -0.233 0.000 1.011 91 T CA -0.346 61.627 62.100 -0.211 0.000 0.899 91 T CB -0.972 67.921 68.868 0.041 0.000 1.089 91 T HN 0.129 nan 8.240 nan 0.000 0.543 92 C N 1.245 120.431 119.300 -0.189 0.000 2.457 92 C HA 0.243 4.703 4.460 0.001 0.000 0.278 92 C C 3.027 177.789 174.990 -0.380 0.000 1.309 92 C CA 0.646 59.557 59.018 -0.178 0.000 1.735 92 C CB -1.292 26.503 27.740 0.093 0.000 1.992 92 C HN 0.754 nan 8.230 nan 0.000 0.493 93 G N 0.055 108.650 108.800 -0.342 0.000 2.402 93 G HA2 -0.169 3.792 3.960 0.001 0.000 0.216 93 G HA3 -0.169 3.792 3.960 0.001 0.000 0.216 93 G C 1.061 175.880 174.900 -0.135 0.000 1.162 93 G CA 0.801 45.719 45.100 -0.303 0.000 0.777 93 G HN 0.731 nan 8.290 nan 0.000 0.539 94 H N -0.894 118.141 119.070 -0.058 0.000 2.319 94 H HA -0.108 4.448 4.556 0.000 0.000 0.297 94 H C 2.218 177.459 175.328 -0.144 0.000 1.097 94 H CA 1.292 57.292 56.048 -0.081 0.000 1.285 94 H CB -0.266 29.446 29.762 -0.085 0.000 1.368 94 H HN 0.361 nan 8.280 nan 0.000 0.495 95 F N 0.603 120.392 119.950 -0.269 0.000 2.069 95 F HA -0.262 4.265 4.527 0.000 0.000 0.298 95 F C 1.699 177.211 175.800 -0.480 0.000 1.113 95 F CA 1.494 59.200 58.000 -0.491 0.000 1.214 95 F CB -0.482 38.040 39.000 -0.797 0.000 0.978 95 F HN 0.122 nan 8.300 nan 0.000 0.474 96 W N 0.845 122.089 121.300 -0.093 0.000 2.402 96 W HA -0.107 4.553 4.660 0.000 0.000 0.286 96 W C 2.572 179.052 176.519 -0.065 0.000 1.221 96 W CA 1.153 58.435 57.345 -0.106 0.000 1.257 96 W CB -0.563 28.793 29.460 -0.174 0.000 1.120 96 W HN 0.139 nan 8.180 nan 0.000 0.551 97 E N 0.819 121.088 120.200 0.115 0.000 2.070 97 E HA -0.338 4.012 4.350 0.001 0.000 0.197 97 E C 2.141 178.747 176.600 0.010 0.000 1.004 97 E CA 1.966 58.416 56.400 0.084 0.000 0.805 97 E CB -0.405 29.330 29.700 0.058 0.000 0.744 97 E HN 0.314 nan 8.360 nan 0.000 0.451 98 M N 0.263 119.780 119.600 -0.139 0.000 2.117 98 M HA -0.164 4.316 4.480 0.001 0.000 0.262 98 M C 2.115 178.277 176.300 -0.229 0.000 1.065 98 M CA 1.436 56.593 55.300 -0.238 0.000 1.114 98 M CB 0.014 32.408 32.600 -0.343 0.000 1.361 98 M HN 0.078 nan 8.290 nan 0.000 0.408 99 V N 0.103 119.854 119.914 -0.273 0.000 2.287 99 V HA -0.317 3.804 4.120 0.001 0.000 0.248 99 V C 2.160 178.264 176.094 0.017 0.000 1.053 99 V CA 2.225 64.436 62.300 -0.148 0.000 1.027 99 V CB -1.145 30.641 31.823 -0.062 0.000 0.646 99 V HN 0.758 nan 8.190 nan 0.000 0.447 100 W N 1.328 122.625 121.300 -0.004 0.000 2.332 100 W HA -0.202 4.459 4.660 0.001 0.000 0.321 100 W C 2.436 178.924 176.519 -0.052 0.000 1.219 100 W CA 2.315 59.664 57.345 0.007 0.000 1.277 100 W CB -0.327 29.155 29.460 0.036 0.000 1.161 100 W HN 0.377 nan 8.180 nan 0.000 0.476 101 E N -0.387 119.866 120.200 0.087 0.000 2.118 101 E HA -0.260 4.090 4.350 0.001 0.000 0.195 101 E C 1.967 178.468 176.600 -0.166 0.000 0.992 101 E CA 1.195 57.521 56.400 -0.123 0.000 0.804 101 E CB -0.331 29.064 29.700 -0.508 0.000 0.741 101 E HN 0.284 nan 8.360 nan 0.000 0.458 102 Q N 0.174 119.876 119.800 -0.163 0.000 2.425 102 Q HA 0.035 4.375 4.340 0.001 0.000 0.204 102 Q C 0.142 176.073 176.000 -0.115 0.000 0.933 102 Q CA 0.298 56.027 55.803 -0.123 0.000 0.939 102 Q CB 0.384 29.044 28.738 -0.129 0.000 1.044 102 Q HN 0.232 nan 8.270 nan 0.000 0.513 103 K N 0.415 120.713 120.400 -0.171 0.000 3.230 103 K HA -0.093 4.227 4.320 0.001 0.000 0.285 103 K C -0.603 175.935 176.600 -0.103 0.000 1.196 103 K CA 0.355 56.529 56.287 -0.187 0.000 0.838 103 K CB -2.044 30.365 32.500 -0.151 0.000 1.262 103 K HN 0.101 nan 8.250 nan 0.000 0.492 104 S N 0.695 116.338 115.700 -0.096 0.000 2.562 104 S HA 0.089 4.559 4.470 0.001 0.000 0.281 104 S C 1.263 175.825 174.600 -0.064 0.000 1.333 104 S CA -0.602 57.563 58.200 -0.057 0.000 1.052 104 S CB 1.702 64.868 63.200 -0.057 0.000 0.884 104 S HN 0.262 nan 8.310 nan 0.000 0.506 105 R N 1.306 121.742 120.500 -0.107 0.000 2.206 105 R HA 0.143 4.484 4.340 0.001 0.000 0.198 105 R C 0.687 176.972 176.300 -0.024 0.000 0.986 105 R CA 0.387 56.370 56.100 -0.194 0.000 1.029 105 R CB 0.019 29.930 30.300 -0.647 0.000 0.966 105 R HN 0.745 nan 8.270 nan 0.000 0.487 106 G N 0.188 109.022 108.800 0.056 0.000 2.524 106 G HA2 0.506 4.466 3.960 0.001 0.000 0.310 106 G HA3 0.506 4.466 3.960 0.001 0.000 0.310 106 G C -1.587 173.433 174.900 0.198 0.000 1.279 106 G CA -0.348 44.876 45.100 0.207 0.000 0.974 106 G HN -0.035 nan 8.290 nan 0.000 0.484 107 V N 1.564 121.637 119.914 0.265 0.000 2.444 107 V HA 0.419 4.539 4.120 0.001 0.000 0.294 107 V C -0.334 175.846 176.094 0.142 0.000 1.022 107 V CA -0.697 61.748 62.300 0.243 0.000 0.850 107 V CB 1.654 33.739 31.823 0.438 0.000 0.992 107 V HN 0.545 nan 8.190 nan 0.000 0.426 108 V N 6.345 126.280 119.914 0.034 0.000 2.328 108 V HA 0.438 4.558 4.120 0.001 0.000 0.278 108 V C 0.008 175.909 176.094 -0.321 0.000 1.021 108 V CA -0.285 61.954 62.300 -0.101 0.000 0.838 108 V CB 1.406 33.046 31.823 -0.305 0.000 0.999 108 V HN 0.917 nan 8.190 nan 0.000 0.447 109 M N 5.996 125.347 119.600 -0.416 0.000 2.088 109 M HA 0.477 4.958 4.480 0.001 0.000 0.346 109 M C -0.325 175.761 176.300 -0.356 0.000 1.111 109 M CA -0.260 54.631 55.300 -0.682 0.000 1.017 109 M CB 0.921 33.083 32.600 -0.730 0.000 1.568 109 M HN 0.567 nan 8.290 nan 0.000 0.445 110 L N 3.987 124.941 121.223 -0.449 0.000 2.728 110 L HA 0.286 4.627 4.340 0.001 0.000 0.238 110 L C -0.074 176.650 176.870 -0.242 0.000 1.143 110 L CA -0.315 54.323 54.840 -0.336 0.000 0.937 110 L CB -0.569 41.096 42.059 -0.656 0.000 1.225 110 L HN 0.749 nan 8.230 nan 0.000 0.507 111 N N -0.845 117.783 118.700 -0.120 0.000 2.453 111 N HA 0.513 5.254 4.740 0.001 0.000 0.290 111 N C -0.513 175.145 175.510 0.246 0.000 1.250 111 N CA -0.973 52.080 53.050 0.005 0.000 0.815 111 N CB 1.168 39.638 38.487 -0.028 0.000 1.381 111 N HN -0.098 nan 8.380 nan 0.000 0.510 112 R N 0.112 120.747 120.500 0.225 0.000 2.532 112 R HA 0.313 4.653 4.340 0.001 0.000 0.272 112 R C 0.728 177.177 176.300 0.249 0.000 1.032 112 R CA -0.921 55.360 56.100 0.302 0.000 1.089 112 R CB 1.058 31.484 30.300 0.210 0.000 1.098 112 R HN 0.372 nan 8.270 nan 0.000 0.526 113 V N 1.160 121.242 119.914 0.280 0.000 2.287 113 V HA -0.205 3.915 4.120 0.001 0.000 0.248 113 V C 1.202 177.372 176.094 0.127 0.000 1.053 113 V CA 1.696 64.110 62.300 0.189 0.000 1.027 113 V CB -0.237 31.672 31.823 0.142 0.000 0.646 113 V HN 0.624 nan 8.190 nan 0.000 0.447 114 M N 0.256 119.927 119.600 0.117 0.000 2.129 114 M HA 0.368 4.848 4.480 0.001 0.000 0.348 114 M C -0.858 175.499 176.300 0.095 0.000 1.116 114 M CA 0.098 55.453 55.300 0.092 0.000 1.022 114 M CB 0.892 33.533 32.600 0.068 0.000 1.599 114 M HN 0.295 nan 8.290 nan 0.000 0.449 115 E N 3.830 124.084 120.200 0.090 0.000 2.292 115 E HA 0.324 4.674 4.350 0.001 0.000 0.272 115 E C -0.909 175.741 176.600 0.084 0.000 0.881 115 E CA -0.929 55.523 56.400 0.087 0.000 0.754 115 E CB 1.709 31.460 29.700 0.085 0.000 1.201 115 E HN 0.578 nan 8.360 nan 0.000 0.425 116 K N 1.047 121.493 120.400 0.077 0.000 3.012 116 K HA -0.289 4.031 4.320 0.001 0.000 0.259 116 K C 0.723 177.361 176.600 0.063 0.000 0.989 116 K CA 0.688 57.018 56.287 0.072 0.000 0.728 116 K CB -1.615 30.937 32.500 0.086 0.000 1.260 116 K HN 1.078 nan 8.250 nan 0.000 0.480 117 G N -1.375 107.459 108.800 0.057 0.000 2.184 117 G HA2 -0.357 3.603 3.960 0.001 0.000 0.264 117 G HA3 -0.357 3.603 3.960 0.001 0.000 0.264 117 G C 0.073 175.004 174.900 0.051 0.000 0.975 117 G CA 0.524 45.654 45.100 0.049 0.000 0.642 117 G HN 0.458 nan 8.290 nan 0.000 0.536 118 S N -0.737 115.001 115.700 0.064 0.000 2.638 118 S HA 0.737 5.208 4.470 0.001 0.000 0.302 118 S C -0.048 174.592 174.600 0.067 0.000 1.096 118 S CA -0.816 57.423 58.200 0.065 0.000 0.953 118 S CB 1.830 65.080 63.200 0.084 0.000 1.107 118 S HN 0.401 nan 8.310 nan 0.000 0.503 119 L N 2.778 124.033 121.223 0.054 0.000 2.312 119 L HA 0.316 4.656 4.340 0.001 0.000 0.287 119 L C 1.140 178.047 176.870 0.060 0.000 1.091 119 L CA -0.381 54.490 54.840 0.052 0.000 0.846 119 L CB 0.245 42.322 42.059 0.029 0.000 1.219 119 L HN 0.530 nan 8.230 nan 0.000 0.439 120 K N 1.274 121.727 120.400 0.088 0.000 2.432 120 K HA 0.102 4.423 4.320 0.001 0.000 0.196 120 K C 0.094 176.747 176.600 0.088 0.000 1.038 120 K CA 0.290 56.643 56.287 0.108 0.000 0.986 120 K CB 0.070 32.644 32.500 0.122 0.000 0.782 120 K HN 0.606 nan 8.250 nan 0.000 0.485 121 C N -0.703 118.645 119.300 0.080 0.000 3.292 121 C HA 0.590 5.050 4.460 0.001 0.000 0.368 121 C C -0.937 174.104 174.990 0.084 0.000 1.141 121 C CA -1.051 58.017 59.018 0.084 0.000 1.194 121 C CB 0.902 28.753 27.740 0.185 0.000 1.533 121 C HN 0.422 nan 8.230 nan 0.000 0.532 122 A N 2.768 125.630 122.820 0.069 0.000 2.366 122 A HA 0.534 4.855 4.320 0.001 0.000 0.249 122 A C 0.083 177.719 177.584 0.086 0.000 1.084 122 A CA 0.107 52.183 52.037 0.065 0.000 0.794 122 A CB 0.257 19.289 19.000 0.053 0.000 1.034 122 A HN 1.018 nan 8.150 nan 0.000 0.491 123 Q N 1.182 120.939 119.800 -0.070 0.000 2.641 123 Q HA 0.217 4.557 4.340 0.001 0.000 0.225 123 Q C -0.233 175.601 176.000 -0.276 0.000 1.309 123 Q CA 0.366 55.955 55.803 -0.358 0.000 0.935 123 Q CB -0.679 27.833 28.738 -0.375 0.000 1.557 123 Q HN 0.708 nan 8.270 nan 0.000 0.563 124 Y N 0.929 121.212 120.300 -0.030 0.000 2.490 124 Y HA 0.319 4.869 4.550 0.000 0.000 0.281 124 Y C -0.518 175.707 175.900 0.542 0.000 1.174 124 Y CA -1.181 57.057 58.100 0.231 0.000 1.295 124 Y CB -0.421 38.074 38.460 0.058 0.000 1.062 124 Y HN 0.391 nan 8.280 nan 0.000 0.522 125 W N 0.485 121.659 121.300 -0.211 0.000 2.882 125 W HA 0.786 5.446 4.660 0.001 0.000 0.345 125 W C -3.140 173.310 176.519 -0.116 0.000 1.125 125 W CA -3.301 53.988 57.345 -0.094 0.000 1.167 125 W CB 0.710 29.988 29.460 -0.303 0.000 1.431 125 W HN -0.337 nan 8.180 nan 0.000 0.543 126 P HA 0.075 nan 4.420 nan 0.000 0.276 126 P C -0.223 176.986 177.300 -0.152 0.000 1.235 126 P CA 0.275 63.270 63.100 -0.176 0.000 0.772 126 P CB 1.544 33.188 31.700 -0.094 0.000 0.871 127 Q N 1.602 121.265 119.800 -0.228 0.000 2.425 127 Q HA 0.024 4.364 4.340 0.001 0.000 0.204 127 Q C 0.566 176.546 176.000 -0.033 0.000 0.933 127 Q CA 0.666 56.406 55.803 -0.104 0.000 0.939 127 Q CB 0.112 28.754 28.738 -0.159 0.000 1.044 127 Q HN 0.549 nan 8.270 nan 0.000 0.513 128 K N -1.707 118.662 120.400 -0.052 0.000 2.512 128 K HA 0.343 4.663 4.320 0.001 0.000 0.263 128 K C -0.452 176.128 176.600 -0.032 0.000 0.966 128 K CA -0.632 55.637 56.287 -0.029 0.000 0.851 128 K CB 1.387 33.867 32.500 -0.034 0.000 1.395 128 K HN -0.322 nan 8.250 nan 0.000 0.440 129 E N 1.255 121.442 120.200 -0.021 0.000 2.070 129 E HA -0.229 4.121 4.350 0.001 0.000 0.197 129 E C 1.023 177.602 176.600 -0.035 0.000 1.004 129 E CA 2.325 58.712 56.400 -0.023 0.000 0.805 129 E CB -0.075 29.616 29.700 -0.015 0.000 0.744 129 E HN 0.684 nan 8.360 nan 0.000 0.451 130 E N 0.498 120.676 120.200 -0.036 0.000 2.268 130 E HA -0.068 4.283 4.350 0.001 0.000 0.195 130 E C 0.196 176.763 176.600 -0.055 0.000 0.995 130 E CA 0.836 57.211 56.400 -0.042 0.000 0.836 130 E CB 0.019 29.696 29.700 -0.038 0.000 0.763 130 E HN 0.027 nan 8.360 nan 0.000 0.491 131 K N 2.227 122.588 120.400 -0.064 0.000 2.385 131 K HA 0.115 4.435 4.320 0.001 0.000 0.229 131 K C -0.779 175.759 176.600 -0.104 0.000 1.089 131 K CA -0.344 55.893 56.287 -0.083 0.000 1.060 131 K CB 0.568 33.017 32.500 -0.084 0.000 1.698 131 K HN 0.067 nan 8.250 nan 0.000 0.469 132 E N 1.321 121.456 120.200 -0.107 0.000 2.409 132 E HA 0.095 4.445 4.350 0.001 0.000 0.257 132 E C 0.063 176.544 176.600 -0.198 0.000 1.150 132 E CA 0.174 56.492 56.400 -0.137 0.000 0.942 132 E CB 0.465 30.086 29.700 -0.132 0.000 0.979 132 E HN 0.247 nan 8.360 nan 0.000 0.447 133 M N 1.188 120.629 119.600 -0.264 0.000 2.336 133 M HA 0.445 4.925 4.480 0.001 0.000 0.342 133 M C -0.648 175.273 176.300 -0.631 0.000 1.128 133 M CA -0.459 54.567 55.300 -0.457 0.000 1.016 133 M CB 1.116 33.424 32.600 -0.487 0.000 1.665 133 M HN 0.360 nan 8.290 nan 0.000 0.445 134 I N 2.621 122.801 120.570 -0.650 0.000 2.433 134 I HA 0.373 4.543 4.170 0.001 0.000 0.292 134 I C -1.259 174.461 176.117 -0.663 0.000 1.001 134 I CA -0.314 60.655 61.300 -0.552 0.000 1.119 134 I CB 1.488 39.330 38.000 -0.263 0.000 1.289 134 I HN 0.494 nan 8.210 nan 0.000 0.438 135 F N 4.938 124.873 119.950 -0.025 0.000 2.293 135 F HA 0.350 4.877 4.527 0.000 0.000 0.370 135 F C 1.363 177.158 175.800 -0.009 0.000 1.090 135 F CA -0.544 57.458 58.000 0.003 0.000 1.133 135 F CB 0.541 39.574 39.000 0.055 0.000 1.360 135 F HN 0.513 nan 8.300 nan 0.000 0.489 136 E N 1.131 121.385 120.200 0.091 0.000 2.153 136 E HA -0.207 4.144 4.350 0.001 0.000 0.194 136 E C 1.625 178.267 176.600 0.070 0.000 0.988 136 E CA 1.431 57.861 56.400 0.049 0.000 0.811 136 E CB 0.012 29.721 29.700 0.016 0.000 0.746 136 E HN 0.670 nan 8.360 nan 0.000 0.466 137 D N 0.498 120.957 120.400 0.098 0.000 2.144 137 D HA -0.148 4.492 4.640 0.001 0.000 0.199 137 D C 1.796 178.158 176.300 0.102 0.000 0.984 137 D CA 1.828 55.885 54.000 0.095 0.000 0.834 137 D CB -0.485 40.371 40.800 0.095 0.000 0.955 137 D HN 0.232 nan 8.370 nan 0.000 0.465 138 T N -4.302 110.325 114.554 0.122 0.000 3.054 138 T HA 0.145 4.495 4.350 0.001 0.000 0.255 138 T C 0.499 175.228 174.700 0.050 0.000 1.035 138 T CA -0.016 62.141 62.100 0.095 0.000 0.941 138 T CB -0.313 68.620 68.868 0.108 0.000 1.026 138 T HN 0.065 nan 8.240 nan 0.000 0.533 139 N N 0.346 119.082 118.700 0.060 0.000 2.780 139 N HA -0.104 4.637 4.740 0.001 0.000 0.247 139 N C -1.460 174.027 175.510 -0.039 0.000 1.076 139 N CA 0.194 53.243 53.050 -0.001 0.000 0.688 139 N CB -1.625 36.839 38.487 -0.038 0.000 0.957 139 N HN 0.376 nan 8.380 nan 0.000 0.551 140 L N 0.225 121.485 121.223 0.061 0.000 2.381 140 L HA 0.559 4.899 4.340 0.001 0.000 0.268 140 L C 0.307 177.226 176.870 0.082 0.000 0.997 140 L CA -0.559 54.318 54.840 0.062 0.000 0.818 140 L CB 1.760 43.929 42.059 0.184 0.000 1.310 140 L HN 0.184 nan 8.230 nan 0.000 0.416 141 K N 2.411 122.797 120.400 -0.023 0.000 2.259 141 K HA 0.788 5.109 4.320 0.001 0.000 0.249 141 K C -1.777 174.774 176.600 -0.083 0.000 0.942 141 K CA -0.702 55.532 56.287 -0.088 0.000 0.816 141 K CB 2.012 34.449 32.500 -0.105 0.000 1.155 141 K HN 0.433 nan 8.250 nan 0.000 0.428 142 L N 2.337 123.473 121.223 -0.144 0.000 2.439 142 L HA 0.452 4.792 4.340 0.001 0.000 0.270 142 L C -1.580 175.200 176.870 -0.151 0.000 0.972 142 L CA 0.112 54.843 54.840 -0.181 0.000 0.836 142 L CB 2.204 44.112 42.059 -0.252 0.000 1.255 142 L HN 0.657 nan 8.230 nan 0.000 0.404 143 T N 5.224 119.711 114.554 -0.111 0.000 2.824 143 T HA 0.441 4.792 4.350 0.001 0.000 0.282 143 T C -0.672 174.000 174.700 -0.046 0.000 0.993 143 T CA -0.427 61.629 62.100 -0.074 0.000 0.967 143 T CB 1.457 70.291 68.868 -0.057 0.000 0.960 143 T HN 0.522 nan 8.240 nan 0.000 0.441 144 L N 4.817 126.026 121.223 -0.022 0.000 2.477 144 L HA 0.191 4.531 4.340 0.001 0.000 0.272 144 L C 0.635 177.503 176.870 -0.003 0.000 1.157 144 L CA 0.279 55.124 54.840 0.009 0.000 0.889 144 L CB -0.183 41.898 42.059 0.036 0.000 1.158 144 L HN 0.613 nan 8.230 nan 0.000 0.473 145 I N 2.314 122.884 120.570 -0.001 0.000 2.927 145 I HA 0.168 4.339 4.170 0.001 0.000 0.268 145 I C 0.644 176.760 176.117 -0.000 0.000 1.153 145 I CA 0.919 62.217 61.300 -0.003 0.000 1.459 145 I CB -0.842 37.156 38.000 -0.004 0.000 1.149 145 I HN 0.780 nan 8.210 nan 0.000 0.443 146 S N 0.816 116.517 115.700 0.002 0.000 2.586 146 S HA 0.487 4.957 4.470 0.001 0.000 0.277 146 S C -1.071 173.532 174.600 0.005 0.000 1.131 146 S CA -0.961 57.241 58.200 0.003 0.000 0.848 146 S CB 1.971 65.170 63.200 -0.001 0.000 1.091 146 S HN 0.274 nan 8.310 nan 0.000 0.453 147 E N 0.317 120.522 120.200 0.009 0.000 2.312 147 E HA 0.675 5.026 4.350 0.001 0.000 0.267 147 E C -1.805 174.791 176.600 -0.008 0.000 0.894 147 E CA -0.864 55.540 56.400 0.007 0.000 0.773 147 E CB 1.871 31.592 29.700 0.035 0.000 1.241 147 E HN 0.476 nan 8.360 nan 0.000 0.432 148 D N 2.473 122.860 120.400 -0.021 0.000 2.446 148 D HA 0.268 4.908 4.640 0.001 0.000 0.251 148 D C -1.073 175.170 176.300 -0.095 0.000 1.137 148 D CA -0.457 53.517 54.000 -0.043 0.000 0.890 148 D CB 0.554 41.340 40.800 -0.022 0.000 1.071 148 D HN 0.478 nan 8.370 nan 0.000 0.528 149 I N 4.414 124.926 120.570 -0.097 0.000 2.301 149 I HA 0.199 4.370 4.170 0.001 0.000 0.292 149 I C 0.862 176.850 176.117 -0.214 0.000 1.046 149 I CA -0.576 60.638 61.300 -0.143 0.000 1.282 149 I CB 0.588 38.542 38.000 -0.077 0.000 1.409 149 I HN 0.080 nan 8.210 nan 0.000 0.484 150 K N 3.162 123.320 120.400 -0.404 0.000 2.416 150 K HA 0.360 4.680 4.320 0.001 0.000 0.244 150 K C 1.371 177.800 176.600 -0.285 0.000 1.044 150 K CA -0.329 55.699 56.287 -0.432 0.000 0.972 150 K CB 0.665 32.627 32.500 -0.895 0.000 1.286 150 K HN 0.627 nan 8.250 nan 0.000 0.500 151 T N -1.999 112.473 114.554 -0.135 0.000 2.788 151 T HA -0.187 4.163 4.350 0.001 0.000 0.268 151 T C 1.614 176.372 174.700 0.097 0.000 1.044 151 T CA 1.599 63.717 62.100 0.029 0.000 1.139 151 T CB -0.364 68.597 68.868 0.155 0.000 0.867 151 T HN 0.685 nan 8.240 nan 0.000 0.454 152 Y N 0.138 120.383 120.300 -0.091 0.000 2.588 152 Y HA 0.568 5.118 4.550 0.001 0.000 0.247 152 Y C -0.017 175.826 175.900 -0.094 0.000 1.157 152 Y CA -2.286 55.775 58.100 -0.065 0.000 1.215 152 Y CB 0.004 38.441 38.460 -0.038 0.000 1.245 152 Y HN 0.453 nan 8.280 nan 0.000 0.534 153 Y N -1.958 118.023 120.300 -0.532 0.000 2.624 153 Y HA 0.806 5.357 4.550 0.000 0.000 0.334 153 Y C -1.516 174.262 175.900 -0.203 0.000 1.155 153 Y CA -1.598 56.247 58.100 -0.425 0.000 1.046 153 Y CB 1.307 39.447 38.460 -0.533 0.000 1.316 153 Y HN -0.116 nan 8.280 nan 0.000 0.457 154 T N 2.597 117.145 114.554 -0.010 0.000 2.881 154 T HA 0.589 4.939 4.350 0.001 0.000 0.290 154 T C -1.321 173.460 174.700 0.135 0.000 1.000 154 T CA -0.710 61.374 62.100 -0.026 0.000 0.978 154 T CB 1.693 70.568 68.868 0.011 0.000 0.997 154 T HN 0.629 nan 8.240 nan 0.000 0.443 155 V N 4.101 124.054 119.914 0.065 0.000 2.427 155 V HA 0.586 4.706 4.120 0.001 0.000 0.286 155 V C 0.122 176.173 176.094 -0.071 0.000 1.034 155 V CA -0.840 61.440 62.300 -0.034 0.000 0.893 155 V CB 1.366 33.183 31.823 -0.011 0.000 0.982 155 V HN 0.713 nan 8.190 nan 0.000 0.452 156 R N 2.968 123.393 120.500 -0.124 0.000 2.740 156 R HA 0.569 4.909 4.340 0.001 0.000 0.282 156 R C -0.862 175.377 176.300 -0.102 0.000 0.969 156 R CA -0.737 55.324 56.100 -0.065 0.000 0.918 156 R CB 2.473 32.758 30.300 -0.024 0.000 1.175 156 R HN 0.761 nan 8.270 nan 0.000 0.464 157 Q N 2.773 122.540 119.800 -0.055 0.000 2.293 157 Q HA 0.376 4.717 4.340 0.001 0.000 0.261 157 Q C -1.379 174.611 176.000 -0.017 0.000 0.960 157 Q CA -0.776 55.001 55.803 -0.043 0.000 0.882 157 Q CB 1.104 29.822 28.738 -0.032 0.000 1.275 157 Q HN 0.242 nan 8.270 nan 0.000 0.445 158 L N 2.705 123.924 121.223 -0.007 0.000 2.354 158 L HA 0.484 4.825 4.340 0.001 0.000 0.269 158 L C -0.590 176.274 176.870 -0.010 0.000 1.005 158 L CA -0.400 54.432 54.840 -0.014 0.000 0.819 158 L CB 1.781 43.829 42.059 -0.018 0.000 1.311 158 L HN 0.751 nan 8.230 nan 0.000 0.423 159 E N 2.444 122.628 120.200 -0.027 0.000 2.145 159 E HA 0.409 4.760 4.350 0.001 0.000 0.270 159 E C -1.522 175.066 176.600 -0.020 0.000 0.906 159 E CA -0.487 55.912 56.400 -0.002 0.000 0.761 159 E CB 1.460 31.163 29.700 0.005 0.000 1.116 159 E HN 0.513 nan 8.360 nan 0.000 0.408 160 L N 4.780 126.032 121.223 0.049 0.000 2.265 160 L HA 0.397 4.738 4.340 0.001 0.000 0.289 160 L C -0.665 176.332 176.870 0.212 0.000 1.033 160 L CA -0.350 54.548 54.840 0.097 0.000 0.814 160 L CB 1.268 43.463 42.059 0.227 0.000 1.203 160 L HN 0.699 nan 8.230 nan 0.000 0.423 161 E N 4.659 124.888 120.200 0.048 0.000 2.133 161 E HA 0.101 4.452 4.350 0.001 0.000 0.274 161 E C -0.591 175.840 176.600 -0.280 0.000 0.930 161 E CA -0.725 55.652 56.400 -0.039 0.000 0.770 161 E CB 1.161 30.843 29.700 -0.031 0.000 1.104 161 E HN 0.480 nan 8.360 nan 0.000 0.403 162 N N 5.525 123.845 118.700 -0.633 0.000 2.406 162 N HA -0.025 4.715 4.740 0.001 0.000 0.269 162 N C 0.591 175.890 175.510 -0.351 0.000 1.210 162 N CA -0.044 52.530 53.050 -0.793 0.000 0.966 162 N CB 0.546 38.219 38.487 -1.357 0.000 1.293 162 N HN 0.574 nan 8.380 nan 0.000 0.491 163 L N 3.221 124.301 121.223 -0.238 0.000 2.265 163 L HA -0.075 4.266 4.340 0.001 0.000 0.215 163 L C 2.064 178.870 176.870 -0.107 0.000 1.117 163 L CA 1.338 56.098 54.840 -0.134 0.000 0.782 163 L CB -0.843 41.156 42.059 -0.099 0.000 0.914 163 L HN 0.519 nan 8.230 nan 0.000 0.441 164 T N -1.908 112.567 114.554 -0.132 0.000 2.915 164 T HA -0.121 4.229 4.350 0.001 0.000 0.269 164 T C 1.600 176.265 174.700 -0.059 0.000 1.071 164 T CA 1.708 63.757 62.100 -0.085 0.000 1.132 164 T CB -0.191 68.625 68.868 -0.086 0.000 0.878 164 T HN 0.580 nan 8.240 nan 0.000 0.479 165 T N -1.810 112.698 114.554 -0.077 0.000 2.958 165 T HA 0.187 4.537 4.350 0.001 0.000 0.256 165 T C 0.863 175.559 174.700 -0.008 0.000 0.983 165 T CA -0.083 62.004 62.100 -0.021 0.000 0.924 165 T CB -0.001 68.880 68.868 0.022 0.000 1.136 165 T HN 0.310 nan 8.240 nan 0.000 0.506 166 Q N 0.737 120.513 119.800 -0.040 0.000 2.422 166 Q HA -0.219 4.122 4.340 0.001 0.000 0.245 166 Q C 0.017 176.046 176.000 0.048 0.000 0.922 166 Q CA 1.055 56.851 55.803 -0.013 0.000 1.192 166 Q CB -1.635 27.101 28.738 -0.003 0.000 1.641 166 Q HN 0.825 nan 8.270 nan 0.000 0.552 167 E N 0.417 120.675 120.200 0.097 0.000 2.437 167 E HA 0.123 4.473 4.350 0.001 0.000 0.263 167 E C -0.518 176.291 176.600 0.349 0.000 1.030 167 E CA 0.633 57.190 56.400 0.261 0.000 0.934 167 E CB 0.725 30.699 29.700 0.455 0.000 0.943 167 E HN 0.036 nan 8.360 nan 0.000 0.444 168 T N 3.855 118.614 114.554 0.342 0.000 2.893 168 T HA 0.496 4.847 4.350 0.001 0.000 0.293 168 T C -1.061 173.790 174.700 0.251 0.000 1.027 168 T CA -0.652 61.623 62.100 0.292 0.000 0.988 168 T CB 0.866 69.820 68.868 0.142 0.000 1.043 168 T HN 0.409 nan 8.240 nan 0.000 0.461 169 R N 1.759 122.415 120.500 0.261 0.000 2.725 169 R HA 0.422 4.762 4.340 0.001 0.000 0.277 169 R C -0.889 175.460 176.300 0.082 0.000 0.987 169 R CA -0.953 55.210 56.100 0.104 0.000 0.901 169 R CB 2.371 32.658 30.300 -0.022 0.000 1.207 169 R HN 0.575 nan 8.270 nan 0.000 0.463 170 E N 3.521 123.742 120.200 0.035 0.000 2.200 170 E HA 0.228 4.578 4.350 0.001 0.000 0.283 170 E C -0.685 175.928 176.600 0.021 0.000 1.015 170 E CA -0.501 55.914 56.400 0.026 0.000 0.819 170 E CB 0.808 30.515 29.700 0.012 0.000 1.081 170 E HN 0.297 nan 8.360 nan 0.000 0.397 171 I N 4.927 125.527 120.570 0.051 0.000 2.433 171 I HA 0.245 4.415 4.170 0.001 0.000 0.292 171 I C -0.456 175.692 176.117 0.052 0.000 1.001 171 I CA -1.017 60.339 61.300 0.093 0.000 1.119 171 I CB 1.090 39.233 38.000 0.239 0.000 1.289 171 I HN 0.517 nan 8.210 nan 0.000 0.438 172 L N 5.977 127.208 121.223 0.013 0.000 2.292 172 L HA 0.352 4.692 4.340 0.001 0.000 0.284 172 L C 0.189 176.933 176.870 -0.210 0.000 1.065 172 L CA -0.142 54.600 54.840 -0.164 0.000 0.806 172 L CB 0.263 42.200 42.059 -0.203 0.000 1.175 172 L HN 0.457 nan 8.230 nan 0.000 0.431 173 H N 4.203 122.995 119.070 -0.463 0.000 2.511 173 H HA 0.351 4.907 4.556 0.001 0.000 0.328 173 H C -1.491 173.512 175.328 -0.540 0.000 1.044 173 H CA -0.513 55.333 56.048 -0.336 0.000 1.212 173 H CB 0.829 30.443 29.762 -0.247 0.000 1.428 173 H HN 0.351 nan 8.280 nan 0.000 0.483 174 F N 4.582 124.401 119.950 -0.218 0.000 2.375 174 F HA 0.156 4.684 4.527 0.001 0.000 0.361 174 F C 0.243 176.067 175.800 0.040 0.000 1.117 174 F CA -0.727 57.245 58.000 -0.046 0.000 1.037 174 F CB 0.747 39.646 39.000 -0.169 0.000 1.192 174 F HN 0.558 nan 8.300 nan 0.000 0.452 175 H N 3.929 123.084 119.070 0.143 0.000 2.638 175 H HA 0.235 4.791 4.556 0.001 0.000 0.303 175 H C -1.553 173.867 175.328 0.154 0.000 1.034 175 H CA -1.339 54.719 56.048 0.017 0.000 1.225 175 H CB 0.174 29.874 29.762 -0.104 0.000 1.394 175 H HN 0.509 nan 8.280 nan 0.000 0.477 176 Y N 4.074 124.417 120.300 0.072 0.000 2.393 176 Y HA 0.143 4.693 4.550 0.000 0.000 0.338 176 Y C 1.235 177.110 175.900 -0.042 0.000 1.029 176 Y CA 0.178 58.152 58.100 -0.210 0.000 1.239 176 Y CB 0.924 39.029 38.460 -0.592 0.000 1.170 176 Y HN 0.690 nan 8.280 nan 0.000 0.515 177 T N -1.649 112.993 114.554 0.146 0.000 3.054 177 T HA 0.037 4.387 4.350 0.001 0.000 0.255 177 T C 0.812 175.640 174.700 0.213 0.000 1.035 177 T CA 0.598 62.730 62.100 0.054 0.000 0.941 177 T CB -0.256 68.513 68.868 -0.166 0.000 1.026 177 T HN 0.621 nan 8.240 nan 0.000 0.533 178 T N -2.598 112.209 114.554 0.421 0.000 3.288 178 T HA 0.257 4.608 4.350 0.001 0.000 0.293 178 T C -0.594 174.320 174.700 0.357 0.000 1.008 178 T CA -0.754 61.551 62.100 0.342 0.000 0.929 178 T CB -0.292 68.757 68.868 0.301 0.000 1.152 178 T HN 0.359 nan 8.240 nan 0.000 0.517 179 W N 4.328 125.666 121.300 0.063 0.000 2.283 179 W HA 0.525 5.186 4.660 0.001 0.000 0.317 179 W C -3.074 173.355 176.519 -0.151 0.000 1.042 179 W CA -3.448 53.766 57.345 -0.219 0.000 1.348 179 W CB 1.145 30.235 29.460 -0.617 0.000 1.216 179 W HN 0.068 nan 8.180 nan 0.000 0.404 180 P HA -0.007 nan 4.420 nan 0.000 0.271 180 P C -0.196 177.128 177.300 0.040 0.000 1.218 180 P CA 0.043 63.221 63.100 0.131 0.000 0.780 180 P CB 0.826 32.590 31.700 0.107 0.000 0.901 181 D N 1.927 122.315 120.400 -0.021 0.000 2.493 181 D HA -0.033 4.607 4.640 0.001 0.000 0.240 181 D C 0.362 176.681 176.300 0.031 0.000 1.142 181 D CA 0.313 54.237 54.000 -0.127 0.000 0.872 181 D CB -0.288 40.485 40.800 -0.046 0.000 1.173 181 D HN 0.320 nan 8.370 nan 0.000 0.467 182 F N -0.325 119.573 119.950 -0.087 0.000 3.093 182 F HA -0.232 4.295 4.527 0.000 0.000 0.283 182 F C 1.156 176.939 175.800 -0.028 0.000 0.848 182 F CA 0.958 58.920 58.000 -0.063 0.000 1.059 182 F CB -1.580 37.384 39.000 -0.059 0.000 1.191 182 F HN 0.358 nan 8.300 nan 0.000 0.514 183 G N -0.781 108.085 108.800 0.110 0.000 3.209 183 G HA2 0.779 4.740 3.960 0.001 0.000 0.236 183 G HA3 0.779 4.740 3.960 0.001 0.000 0.236 183 G C -0.663 174.335 174.900 0.164 0.000 1.329 183 G CA -0.097 45.068 45.100 0.109 0.000 1.015 183 G HN 0.685 nan 8.290 nan 0.000 0.571 184 V N -3.040 116.823 119.914 -0.085 0.000 3.001 184 V HA 0.782 4.902 4.120 0.001 0.000 0.314 184 V C -2.810 172.656 176.094 -1.047 0.000 1.099 184 V CA -2.507 59.435 62.300 -0.597 0.000 0.989 184 V CB 1.723 33.179 31.823 -0.611 0.000 1.040 184 V HN 0.532 nan 8.190 nan 0.000 0.434 185 P HA 0.207 nan 4.420 nan 0.000 0.270 185 P C 0.235 177.162 177.300 -0.622 0.000 1.227 185 P CA 0.062 62.418 63.100 -1.241 0.000 0.788 185 P CB 0.454 31.387 31.700 -1.278 0.000 0.926 186 E N -0.297 119.721 120.200 -0.304 0.000 2.160 186 E HA -0.081 4.269 4.350 0.001 0.000 0.195 186 E C 0.353 176.899 176.600 -0.091 0.000 0.991 186 E CA 1.153 57.454 56.400 -0.165 0.000 0.810 186 E CB -0.276 29.350 29.700 -0.124 0.000 0.742 186 E HN 0.521 nan 8.360 nan 0.000 0.466 187 S N -2.626 113.046 115.700 -0.047 0.000 2.547 187 S HA 0.328 4.799 4.470 0.001 0.000 0.270 187 S C -2.559 172.161 174.600 0.200 0.000 1.150 187 S CA -1.502 56.738 58.200 0.067 0.000 0.850 187 S CB 1.797 64.981 63.200 -0.028 0.000 1.118 187 S HN -0.305 nan 8.310 nan 0.000 0.461 188 P HA -0.147 nan 4.420 nan 0.000 0.216 188 P C 1.648 178.832 177.300 -0.194 0.000 1.154 188 P CA 2.464 65.499 63.100 -0.107 0.000 0.865 188 P CB -0.188 31.306 31.700 -0.344 0.000 0.789 189 A N -0.036 122.653 122.820 -0.219 0.000 1.908 189 A HA -0.217 4.103 4.320 0.001 0.000 0.218 189 A C 2.395 179.877 177.584 -0.170 0.000 1.181 189 A CA 2.573 54.432 52.037 -0.296 0.000 0.627 189 A CB -1.648 17.332 19.000 -0.032 0.000 0.818 189 A HN 0.364 nan 8.150 nan 0.000 0.445 190 S N -1.175 114.465 115.700 -0.100 0.000 2.383 190 S HA -0.143 4.327 4.470 0.001 0.000 0.227 190 S C 1.825 176.513 174.600 0.147 0.000 1.026 190 S CA 1.306 59.444 58.200 -0.103 0.000 0.981 190 S CB -0.738 62.176 63.200 -0.477 0.000 0.818 190 S HN 0.562 nan 8.310 nan 0.000 0.472 191 F N 2.609 122.585 119.950 0.044 0.000 2.102 191 F HA 0.097 4.624 4.527 0.000 0.000 0.298 191 F C 1.916 177.792 175.800 0.127 0.000 1.105 191 F CA 1.162 59.261 58.000 0.164 0.000 1.239 191 F CB -0.493 38.563 39.000 0.094 0.000 0.991 191 F HN 0.125 nan 8.300 nan 0.000 0.474 192 L N 0.300 121.368 121.223 -0.258 0.000 2.046 192 L HA -0.250 4.090 4.340 0.001 0.000 0.208 192 L C 2.291 178.921 176.870 -0.401 0.000 1.077 192 L CA 1.780 56.242 54.840 -0.629 0.000 0.747 192 L CB -1.023 40.135 42.059 -1.503 0.000 0.896 192 L HN 0.261 nan 8.230 nan 0.000 0.432 193 N N 0.220 118.808 118.700 -0.187 0.000 2.061 193 N HA -0.298 4.442 4.740 0.001 0.000 0.193 193 N C 1.790 177.295 175.510 -0.009 0.000 1.030 193 N CA 1.654 54.739 53.050 0.058 0.000 0.856 193 N CB -0.269 38.336 38.487 0.196 0.000 1.023 193 N HN 0.267 nan 8.380 nan 0.000 0.424 194 F N 0.291 120.117 119.950 -0.207 0.000 2.102 194 F HA -0.079 4.449 4.527 0.000 0.000 0.298 194 F C 2.011 177.649 175.800 -0.270 0.000 1.105 194 F CA 0.879 58.635 58.000 -0.406 0.000 1.239 194 F CB -0.544 38.267 39.000 -0.315 0.000 0.991 194 F HN 0.158 nan 8.300 nan 0.000 0.474 195 L N -0.120 120.975 121.223 -0.214 0.000 2.043 195 L HA -0.236 4.104 4.340 0.001 0.000 0.212 195 L C 2.023 178.748 176.870 -0.241 0.000 1.075 195 L CA 1.973 56.640 54.840 -0.289 0.000 0.752 195 L CB -1.315 40.457 42.059 -0.478 0.000 0.891 195 L HN 0.147 nan 8.230 nan 0.000 0.432 196 F N -0.139 119.601 119.950 -0.350 0.000 2.234 196 F HA -0.122 4.406 4.527 0.001 0.000 0.299 196 F C 2.461 178.092 175.800 -0.281 0.000 1.087 196 F CA 1.051 58.889 58.000 -0.270 0.000 1.340 196 F CB -0.644 38.254 39.000 -0.170 0.000 1.031 196 F HN 0.039 nan 8.300 nan 0.000 0.500 197 K N 0.413 120.703 120.400 -0.182 0.000 2.032 197 K HA -0.147 4.174 4.320 0.001 0.000 0.209 197 K C 2.164 178.485 176.600 -0.465 0.000 1.048 197 K CA 1.447 57.574 56.287 -0.267 0.000 0.927 197 K CB -0.756 31.541 32.500 -0.339 0.000 0.712 197 K HN 0.135 nan 8.250 nan 0.000 0.441 198 V N 1.144 120.552 119.914 -0.844 0.000 2.255 198 V HA -0.277 3.843 4.120 0.001 0.000 0.247 198 V C 2.486 178.235 176.094 -0.574 0.000 1.051 198 V CA 1.841 63.486 62.300 -1.092 0.000 1.018 198 V CB -0.548 30.724 31.823 -0.918 0.000 0.641 198 V HN 0.328 nan 8.190 nan 0.000 0.445 199 R N -0.167 120.071 120.500 -0.436 0.000 2.096 199 R HA -0.188 4.153 4.340 0.001 0.000 0.240 199 R C 2.374 178.529 176.300 -0.243 0.000 1.139 199 R CA 1.767 57.657 56.100 -0.349 0.000 0.952 199 R CB -0.403 29.586 30.300 -0.519 0.000 0.854 199 R HN 0.575 nan 8.270 nan 0.000 0.436 200 E N 0.356 120.428 120.200 -0.213 0.000 2.160 200 E HA -0.151 4.200 4.350 0.001 0.000 0.195 200 E C 1.897 178.471 176.600 -0.043 0.000 0.991 200 E CA 1.549 57.891 56.400 -0.097 0.000 0.810 200 E CB -0.141 29.532 29.700 -0.045 0.000 0.742 200 E HN 0.371 nan 8.360 nan 0.000 0.466 201 S N -0.584 115.086 115.700 -0.051 0.000 2.547 201 S HA 0.015 4.485 4.470 0.001 0.000 0.235 201 S C 1.693 176.324 174.600 0.052 0.000 0.980 201 S CA 1.003 59.235 58.200 0.054 0.000 0.941 201 S CB -0.091 63.242 63.200 0.222 0.000 0.763 201 S HN 0.355 nan 8.310 nan 0.000 0.532 202 G N 0.445 109.253 108.800 0.013 0.000 2.205 202 G HA2 -0.334 3.626 3.960 0.001 0.000 0.261 202 G HA3 -0.334 3.626 3.960 0.001 0.000 0.261 202 G C 1.046 176.001 174.900 0.091 0.000 0.980 202 G CA 0.535 45.675 45.100 0.066 0.000 0.632 202 G HN 0.642 nan 8.290 nan 0.000 0.533 203 S N -0.039 115.670 115.700 0.014 0.000 2.419 203 S HA 0.070 4.541 4.470 0.001 0.000 0.233 203 S C 1.988 176.606 174.600 0.029 0.000 1.016 203 S CA 1.238 59.434 58.200 -0.007 0.000 0.974 203 S CB -0.139 63.089 63.200 0.045 0.000 0.786 203 S HN 0.514 nan 8.310 nan 0.000 0.492 204 L N 1.150 122.370 121.223 -0.006 0.000 2.612 204 L HA 0.177 4.517 4.340 0.001 0.000 0.230 204 L C 0.493 177.345 176.870 -0.030 0.000 1.140 204 L CA -0.113 54.705 54.840 -0.036 0.000 0.896 204 L CB -0.203 41.805 42.059 -0.084 0.000 1.065 204 L HN 0.075 nan 8.230 nan 0.000 0.447 205 S N 0.893 116.626 115.700 0.054 0.000 2.584 205 S HA 0.191 4.661 4.470 0.001 0.000 0.273 205 S C -1.261 173.311 174.600 -0.047 0.000 1.311 205 S CA -0.913 57.289 58.200 0.002 0.000 1.034 205 S CB 1.174 64.392 63.200 0.029 0.000 0.939 205 S HN 0.065 nan 8.310 nan 0.000 0.513 206 P HA -0.048 nan 4.420 nan 0.000 0.241 206 P C 0.895 178.106 177.300 -0.149 0.000 1.191 206 P CA 0.492 63.528 63.100 -0.106 0.000 0.771 206 P CB 0.159 31.803 31.700 -0.094 0.000 0.929 207 E N 0.277 120.327 120.200 -0.249 0.000 2.418 207 E HA -0.144 4.206 4.350 0.001 0.000 0.197 207 E C -0.105 176.219 176.600 -0.459 0.000 1.026 207 E CA 0.613 56.802 56.400 -0.351 0.000 0.862 207 E CB -1.107 28.366 29.700 -0.379 0.000 0.799 207 E HN 0.437 nan 8.360 nan 0.000 0.518 208 H N -0.301 118.733 119.070 -0.059 0.000 2.544 208 H HA 0.555 5.111 4.556 0.001 0.000 0.342 208 H C 0.687 175.969 175.328 -0.076 0.000 1.185 208 H CA -0.464 55.545 56.048 -0.065 0.000 1.264 208 H CB 1.430 31.162 29.762 -0.051 0.000 1.607 208 H HN 0.162 nan 8.280 nan 0.000 0.550 209 G N 0.876 109.717 108.800 0.069 0.000 2.716 209 G HA2 0.126 4.087 3.960 0.001 0.000 0.251 209 G HA3 0.126 4.087 3.960 0.001 0.000 0.251 209 G C -2.279 172.615 174.900 -0.011 0.000 1.224 209 G CA -0.960 44.136 45.100 -0.007 0.000 0.891 209 G HN 0.419 nan 8.290 nan 0.000 0.561 210 P HA 0.126 nan 4.420 nan 0.000 0.271 210 P C 0.263 177.547 177.300 -0.026 0.000 1.216 210 P CA -0.328 62.734 63.100 -0.063 0.000 0.776 210 P CB 1.222 32.871 31.700 -0.084 0.000 0.881 211 V N 4.329 124.244 119.914 0.002 0.000 2.694 211 V HA -0.048 4.072 4.120 0.001 0.000 0.306 211 V C 0.088 176.226 176.094 0.074 0.000 1.054 211 V CA 0.215 62.552 62.300 0.063 0.000 1.161 211 V CB 0.578 32.475 31.823 0.124 0.000 0.916 211 V HN 0.204 nan 8.190 nan 0.000 0.490 212 V N 7.806 127.742 119.914 0.038 0.000 2.432 212 V HA 0.292 4.412 4.120 0.001 0.000 0.271 212 V C 0.072 176.208 176.094 0.071 0.000 1.046 212 V CA -0.202 62.109 62.300 0.018 0.000 0.945 212 V CB 1.217 32.983 31.823 -0.096 0.000 0.992 212 V HN 0.652 nan 8.190 nan 0.000 0.471 213 V N 5.792 125.742 119.914 0.060 0.000 2.459 213 V HA 0.619 4.740 4.120 0.001 0.000 0.295 213 V C -0.409 175.692 176.094 0.012 0.000 1.029 213 V CA -0.605 61.677 62.300 -0.031 0.000 0.874 213 V CB 1.598 33.389 31.823 -0.053 0.000 0.985 213 V HN 1.159 nan 8.190 nan 0.000 0.438 214 H N 2.198 121.198 119.070 -0.117 0.000 2.961 214 H HA 0.831 5.388 4.556 0.001 0.000 0.371 214 H C -0.269 174.948 175.328 -0.185 0.000 1.190 214 H CA -0.470 55.504 56.048 -0.123 0.000 1.138 214 H CB 1.452 31.164 29.762 -0.083 0.000 1.816 214 H HN 0.777 nan 8.280 nan 0.000 0.551 215 C N 0.290 119.532 119.300 -0.097 0.000 4.146 215 C HA 0.626 5.087 4.460 0.001 0.000 0.278 215 C C 2.031 177.058 174.990 0.060 0.000 3.879 215 C CA 0.089 59.004 59.018 -0.172 0.000 1.763 215 C CB 0.902 28.426 27.740 -0.359 0.000 4.540 215 C HN 0.878 nan 8.230 nan 0.000 0.520 216 S N 0.239 115.926 115.700 -0.023 0.000 2.377 216 S HA 0.092 4.562 4.470 0.001 0.000 0.223 216 S C 1.765 176.488 174.600 0.205 0.000 1.030 216 S CA 1.565 59.833 58.200 0.112 0.000 0.970 216 S CB -0.662 62.611 63.200 0.123 0.000 0.830 216 S HN 1.099 nan 8.310 nan 0.000 0.473 217 A N -0.583 122.297 122.820 0.100 0.000 2.220 217 A HA 0.550 4.870 4.320 0.001 0.000 0.211 217 A C 1.572 179.177 177.584 0.034 0.000 1.176 217 A CA 0.801 52.922 52.037 0.140 0.000 0.834 217 A CB -0.639 18.329 19.000 -0.054 0.000 0.868 217 A HN 1.346 nan 8.150 nan 0.000 0.488 218 G N -0.160 108.625 108.800 -0.026 0.000 2.137 218 G HA2 -0.292 3.668 3.960 0.001 0.000 0.237 218 G HA3 -0.292 3.668 3.960 0.001 0.000 0.237 218 G C 0.707 175.566 174.900 -0.069 0.000 1.002 218 G CA 0.895 45.974 45.100 -0.036 0.000 0.702 218 G HN 1.303 nan 8.290 nan 0.000 0.515 219 I N -4.586 115.918 120.570 -0.110 0.000 4.193 219 I HA 0.461 4.631 4.170 0.001 0.000 0.287 219 I C 1.987 178.033 176.117 -0.118 0.000 1.175 219 I CA 0.931 62.177 61.300 -0.090 0.000 1.320 219 I CB -0.486 37.480 38.000 -0.058 0.000 1.523 219 I HN 0.044 nan 8.210 nan 0.000 0.450 220 G N 1.806 110.472 108.800 -0.222 0.000 2.547 220 G HA2 -0.067 3.893 3.960 0.001 0.000 0.214 220 G HA3 -0.067 3.893 3.960 0.001 0.000 0.214 220 G C 1.658 176.391 174.900 -0.278 0.000 1.254 220 G CA 0.734 45.684 45.100 -0.251 0.000 0.817 220 G HN 0.243 nan 8.290 nan 0.000 0.551 221 R N 0.348 120.527 120.500 -0.534 0.000 2.083 221 R HA -0.039 4.301 4.340 0.001 0.000 0.237 221 R C 3.038 179.010 176.300 -0.548 0.000 1.137 221 R CA 1.558 57.110 56.100 -0.913 0.000 0.951 221 R CB -0.460 28.898 30.300 -1.569 0.000 0.851 221 R HN 0.304 nan 8.270 nan 0.000 0.434 222 S N 0.014 115.491 115.700 -0.371 0.000 2.368 222 S HA -0.111 4.359 4.470 0.001 0.000 0.225 222 S C 2.042 176.623 174.600 -0.032 0.000 1.030 222 S CA 1.327 59.423 58.200 -0.174 0.000 0.999 222 S CB -0.442 62.670 63.200 -0.146 0.000 0.844 222 S HN 0.635 nan 8.310 nan 0.000 0.459 223 G N 1.260 110.034 108.800 -0.043 0.000 2.422 223 G HA2 -0.177 3.783 3.960 0.001 0.000 0.218 223 G HA3 -0.177 3.783 3.960 0.001 0.000 0.218 223 G C 1.440 176.380 174.900 0.068 0.000 1.146 223 G CA 1.456 46.565 45.100 0.015 0.000 0.769 223 G HN 0.492 nan 8.290 nan 0.000 0.547 224 T N 0.816 115.431 114.554 0.102 0.000 2.674 224 T HA -0.125 4.225 4.350 0.001 0.000 0.265 224 T C 1.920 176.783 174.700 0.272 0.000 1.039 224 T CA 1.121 63.332 62.100 0.185 0.000 1.150 224 T CB -0.373 68.679 68.868 0.306 0.000 0.864 224 T HN 0.241 nan 8.240 nan 0.000 0.427 225 F N 1.618 121.755 119.950 0.312 0.000 2.063 225 F HA -0.268 4.259 4.527 0.001 0.000 0.298 225 F C 2.459 178.391 175.800 0.221 0.000 1.109 225 F CA 1.337 59.624 58.000 0.480 0.000 1.212 225 F CB -0.716 38.521 39.000 0.395 0.000 0.973 225 F HN 0.182 nan 8.300 nan 0.000 0.480 226 C N -0.088 119.268 119.300 0.094 0.000 2.440 226 C HA -0.097 4.363 4.460 0.001 0.000 0.278 226 C C 2.593 177.479 174.990 -0.172 0.000 1.295 226 C CA 0.629 59.453 59.018 -0.322 0.000 1.738 226 C CB -1.459 25.884 27.740 -0.661 0.000 1.987 226 C HN 0.654 nan 8.230 nan 0.000 0.492 227 L N 2.152 123.353 121.223 -0.037 0.000 2.012 227 L HA -0.090 4.250 4.340 0.001 0.000 0.210 227 L C 2.626 179.497 176.870 0.002 0.000 1.073 227 L CA 2.449 57.294 54.840 0.008 0.000 0.748 227 L CB -1.009 41.075 42.059 0.042 0.000 0.891 227 L HN 0.275 nan 8.230 nan 0.000 0.431 228 A N -0.876 121.950 122.820 0.009 0.000 1.877 228 A HA -0.296 4.024 4.320 0.001 0.000 0.216 228 A C 2.100 179.699 177.584 0.024 0.000 1.186 228 A CA 1.950 54.008 52.037 0.034 0.000 0.620 228 A CB -1.131 17.958 19.000 0.148 0.000 0.822 228 A HN 0.589 nan 8.150 nan 0.000 0.443 229 D N -1.106 119.259 120.400 -0.058 0.000 2.116 229 D HA -0.132 4.508 4.640 0.001 0.000 0.193 229 D C 1.946 178.268 176.300 0.038 0.000 0.998 229 D CA 2.146 56.102 54.000 -0.074 0.000 0.836 229 D CB -0.197 40.500 40.800 -0.171 0.000 0.951 229 D HN 0.356 nan 8.370 nan 0.000 0.449 230 T N -1.071 113.537 114.554 0.089 0.000 2.857 230 T HA -0.110 4.241 4.350 0.001 0.000 0.266 230 T C 2.187 176.927 174.700 0.066 0.000 1.048 230 T CA 1.037 63.210 62.100 0.123 0.000 1.139 230 T CB -0.512 68.458 68.868 0.171 0.000 0.874 230 T HN 0.296 nan 8.240 nan 0.000 0.455 231 C N 1.175 120.500 119.300 0.041 0.000 2.413 231 C HA 0.022 4.482 4.460 0.001 0.000 0.276 231 C C 2.660 177.671 174.990 0.035 0.000 1.248 231 C CA 0.436 59.468 59.018 0.022 0.000 1.742 231 C CB -1.400 26.329 27.740 -0.017 0.000 2.017 231 C HN 0.519 nan 8.230 nan 0.000 0.481 232 L N -0.033 121.220 121.223 0.049 0.000 2.046 232 L HA -0.157 4.184 4.340 0.001 0.000 0.208 232 L C 2.657 179.571 176.870 0.072 0.000 1.077 232 L CA 1.158 56.047 54.840 0.083 0.000 0.747 232 L CB -0.700 41.432 42.059 0.122 0.000 0.896 232 L HN 0.389 nan 8.230 nan 0.000 0.432 233 L N -0.574 120.674 121.223 0.043 0.000 2.012 233 L HA -0.275 4.065 4.340 0.001 0.000 0.210 233 L C 2.640 179.528 176.870 0.031 0.000 1.073 233 L CA 1.274 56.131 54.840 0.027 0.000 0.748 233 L CB -0.163 41.905 42.059 0.014 0.000 0.891 233 L HN 0.251 nan 8.230 nan 0.000 0.431 234 L N -0.636 120.609 121.223 0.036 0.000 1.990 234 L HA -0.332 4.008 4.340 0.001 0.000 0.213 234 L C 2.569 179.460 176.870 0.035 0.000 1.072 234 L CA 2.128 56.989 54.840 0.034 0.000 0.755 234 L CB -0.982 41.099 42.059 0.037 0.000 0.889 234 L HN 0.352 nan 8.230 nan 0.000 0.432 235 M N -1.077 118.548 119.600 0.042 0.000 2.144 235 M HA -0.268 4.212 4.480 0.001 0.000 0.260 235 M C 1.876 178.204 176.300 0.047 0.000 1.067 235 M CA 2.027 57.354 55.300 0.046 0.000 1.095 235 M CB -0.251 32.383 32.600 0.057 0.000 1.365 235 M HN 0.207 nan 8.290 nan 0.000 0.406 236 D N 0.670 121.104 120.400 0.056 0.000 2.117 236 D HA -0.196 4.444 4.640 0.001 0.000 0.197 236 D C 1.845 178.162 176.300 0.029 0.000 0.987 236 D CA 1.801 55.832 54.000 0.052 0.000 0.829 236 D CB -0.133 40.705 40.800 0.063 0.000 0.961 236 D HN 0.620 nan 8.370 nan 0.000 0.460 237 K N 0.214 120.628 120.400 0.024 0.000 2.217 237 K HA -0.087 4.233 4.320 0.001 0.000 0.202 237 K C 1.745 178.353 176.600 0.013 0.000 1.051 237 K CA 0.886 57.182 56.287 0.014 0.000 0.952 237 K CB -0.097 32.409 32.500 0.010 0.000 0.736 237 K HN 0.180 nan 8.250 nan 0.000 0.453 238 R N -0.005 120.505 120.500 0.017 0.000 2.404 238 R HA 0.219 4.560 4.340 0.001 0.000 0.237 238 R C -0.145 176.163 176.300 0.013 0.000 0.907 238 R CA -0.554 55.555 56.100 0.014 0.000 1.063 238 R CB 0.232 30.542 30.300 0.016 0.000 1.134 238 R HN -0.165 nan 8.270 nan 0.000 0.529 239 K N 1.747 122.157 120.400 0.017 0.000 3.071 239 K HA -0.179 4.141 4.320 0.001 0.000 0.262 239 K C -0.814 175.796 176.600 0.017 0.000 0.977 239 K CA 1.315 57.611 56.287 0.016 0.000 0.721 239 K CB -1.488 31.015 32.500 0.005 0.000 1.293 239 K HN 0.503 nan 8.250 nan 0.000 0.475 240 D N -0.679 119.734 120.400 0.022 0.000 2.405 240 D HA 0.275 4.916 4.640 0.001 0.000 0.264 240 D C -1.886 174.430 176.300 0.026 0.000 1.240 240 D CA -2.110 51.903 54.000 0.022 0.000 0.893 240 D CB 1.222 42.034 40.800 0.019 0.000 1.198 240 D HN -0.137 nan 8.370 nan 0.000 0.514 241 P HA -0.048 nan 4.420 nan 0.000 0.218 241 P C 1.288 178.605 177.300 0.029 0.000 1.149 241 P CA 0.612 63.730 63.100 0.030 0.000 0.817 241 P CB 0.402 32.122 31.700 0.034 0.000 0.785 242 S N -0.446 115.272 115.700 0.030 0.000 2.474 242 S HA -0.080 4.390 4.470 0.001 0.000 0.235 242 S C 1.792 176.411 174.600 0.031 0.000 0.997 242 S CA 1.314 59.534 58.200 0.033 0.000 0.949 242 S CB -0.851 62.368 63.200 0.032 0.000 0.766 242 S HN 0.307 nan 8.310 nan 0.000 0.517 243 S N 0.661 116.378 115.700 0.028 0.000 2.603 243 S HA 0.113 4.583 4.470 0.001 0.000 0.220 243 S C 0.500 175.116 174.600 0.027 0.000 0.967 243 S CA -0.230 57.986 58.200 0.027 0.000 0.920 243 S CB -0.253 62.962 63.200 0.025 0.000 0.773 243 S HN 0.262 nan 8.310 nan 0.000 0.529 244 V N 1.821 121.750 119.914 0.024 0.000 2.350 244 V HA 0.448 4.568 4.120 0.001 0.000 0.276 244 V C -0.991 175.108 176.094 0.009 0.000 1.028 244 V CA -0.726 61.583 62.300 0.016 0.000 0.860 244 V CB 1.160 32.989 31.823 0.010 0.000 0.990 244 V HN 0.253 nan 8.190 nan 0.000 0.453 245 D N 5.701 126.113 120.400 0.019 0.000 2.456 245 D HA 0.308 4.948 4.640 0.001 0.000 0.219 245 D C 1.154 177.459 176.300 0.009 0.000 1.126 245 D CA -0.181 53.835 54.000 0.026 0.000 0.890 245 D CB 1.113 41.941 40.800 0.047 0.000 1.025 245 D HN 0.626 nan 8.370 nan 0.000 0.511 246 I N 2.821 123.352 120.570 -0.064 0.000 2.208 246 I HA -0.297 3.873 4.170 0.001 0.000 0.245 246 I C 2.174 178.305 176.117 0.022 0.000 1.097 246 I CA 0.995 62.228 61.300 -0.111 0.000 1.363 246 I CB 0.018 37.750 38.000 -0.446 0.000 1.051 246 I HN 0.277 nan 8.210 nan 0.000 0.413 247 K N 0.780 121.245 120.400 0.108 0.000 2.097 247 K HA -0.212 4.108 4.320 0.001 0.000 0.206 247 K C 2.172 178.845 176.600 0.121 0.000 1.049 247 K CA 1.261 57.646 56.287 0.163 0.000 0.933 247 K CB -0.155 32.456 32.500 0.186 0.000 0.717 247 K HN 0.177 nan 8.250 nan 0.000 0.442 248 K N 1.066 121.523 120.400 0.096 0.000 2.057 248 K HA -0.135 4.186 4.320 0.001 0.000 0.207 248 K C 2.088 178.746 176.600 0.096 0.000 1.049 248 K CA 1.228 57.568 56.287 0.087 0.000 0.931 248 K CB -0.079 32.464 32.500 0.072 0.000 0.714 248 K HN 0.095 nan 8.250 nan 0.000 0.440 249 V N 0.714 120.680 119.914 0.086 0.000 2.515 249 V HA -0.162 3.958 4.120 0.001 0.000 0.250 249 V C 1.880 178.050 176.094 0.127 0.000 1.058 249 V CA 1.440 63.802 62.300 0.102 0.000 1.064 249 V CB -0.284 31.589 31.823 0.084 0.000 0.675 249 V HN 0.327 nan 8.190 nan 0.000 0.461 250 L N -0.273 121.022 121.223 0.121 0.000 2.046 250 L HA -0.051 4.289 4.340 0.001 0.000 0.208 250 L C 2.287 179.252 176.870 0.159 0.000 1.077 250 L CA 2.055 56.981 54.840 0.145 0.000 0.747 250 L CB -0.857 41.297 42.059 0.159 0.000 0.896 250 L HN 0.308 nan 8.230 nan 0.000 0.432 251 L N -0.489 120.818 121.223 0.140 0.000 2.046 251 L HA -0.235 4.106 4.340 0.001 0.000 0.208 251 L C 2.284 179.246 176.870 0.153 0.000 1.077 251 L CA 1.813 56.731 54.840 0.131 0.000 0.747 251 L CB -1.429 40.690 42.059 0.099 0.000 0.896 251 L HN 0.363 nan 8.230 nan 0.000 0.432 252 D N -1.187 119.313 120.400 0.167 0.000 2.116 252 D HA -0.245 4.395 4.640 0.001 0.000 0.193 252 D C 2.385 178.899 176.300 0.357 0.000 0.998 252 D CA 1.326 55.461 54.000 0.225 0.000 0.836 252 D CB 0.029 40.970 40.800 0.235 0.000 0.951 252 D HN 0.202 nan 8.370 nan 0.000 0.449 253 M N -0.158 119.644 119.600 0.336 0.000 2.149 253 M HA -0.123 4.357 4.480 0.001 0.000 0.261 253 M C 1.748 178.302 176.300 0.423 0.000 1.064 253 M CA 1.214 56.765 55.300 0.418 0.000 1.102 253 M CB -0.030 32.722 32.600 0.253 0.000 1.369 253 M HN 0.014 nan 8.290 nan 0.000 0.408 254 R N 0.336 121.014 120.500 0.297 0.000 2.316 254 R HA -0.053 4.288 4.340 0.001 0.000 0.202 254 R C 1.541 178.080 176.300 0.398 0.000 1.029 254 R CA 0.642 56.924 56.100 0.304 0.000 1.018 254 R CB -0.458 29.976 30.300 0.222 0.000 0.888 254 R HN 0.495 nan 8.270 nan 0.000 0.471 255 K N 0.045 120.594 120.400 0.249 0.000 2.209 255 K HA -0.069 4.251 4.320 0.001 0.000 0.204 255 K C 1.161 177.843 176.600 0.136 0.000 1.048 255 K CA 1.246 57.608 56.287 0.126 0.000 0.940 255 K CB -0.016 32.308 32.500 -0.293 0.000 0.729 255 K HN 0.146 nan 8.250 nan 0.000 0.451 256 F N -0.214 120.019 119.950 0.471 0.000 2.622 256 F HA 0.228 4.755 4.527 0.000 0.000 0.288 256 F C 0.847 176.766 175.800 0.200 0.000 1.120 256 F CA -0.319 57.881 58.000 0.333 0.000 1.423 256 F CB 0.545 39.658 39.000 0.189 0.000 1.127 256 F HN -0.212 nan 8.300 nan 0.000 0.588 257 R N 1.095 121.782 120.500 0.311 0.000 2.626 257 R HA 0.426 4.766 4.340 0.001 0.000 0.274 257 R C -0.717 175.500 176.300 -0.138 0.000 1.031 257 R CA -0.827 55.180 56.100 -0.156 0.000 0.898 257 R CB 1.620 31.881 30.300 -0.066 0.000 1.222 257 R HN 0.106 nan 8.270 nan 0.000 0.455 258 M N 1.823 121.122 119.600 -0.501 0.000 2.248 258 M HA 0.320 4.800 4.480 0.001 0.000 0.337 258 M C 0.859 177.149 176.300 -0.017 0.000 1.121 258 M CA 1.365 56.600 55.300 -0.109 0.000 1.155 258 M CB 0.631 33.153 32.600 -0.131 0.000 1.514 258 M HN 0.831 nan 8.290 nan 0.000 0.452 259 G N 2.380 111.214 108.800 0.056 0.000 2.155 259 G HA2 -0.228 3.732 3.960 0.001 0.000 0.257 259 G HA3 -0.228 3.732 3.960 0.001 0.000 0.257 259 G C -0.031 174.917 174.900 0.079 0.000 0.983 259 G CA 0.200 45.339 45.100 0.064 0.000 0.676 259 G HN 0.809 nan 8.290 nan 0.000 0.528 260 L N 0.603 121.875 121.223 0.081 0.000 2.628 260 L HA 0.277 4.617 4.340 0.001 0.000 0.274 260 L C 1.354 178.307 176.870 0.140 0.000 1.209 260 L CA 0.402 55.294 54.840 0.087 0.000 0.930 260 L CB -0.125 41.992 42.059 0.097 0.000 1.183 260 L HN 0.368 nan 8.230 nan 0.000 0.492 261 I N 3.078 123.710 120.570 0.104 0.000 8.102 261 I HA -0.239 3.931 4.170 0.001 0.000 0.126 261 I C 0.624 176.869 176.117 0.213 0.000 1.850 261 I CA 0.169 61.552 61.300 0.138 0.000 2.038 261 I CB -0.301 37.817 38.000 0.197 0.000 3.769 261 I HN 0.821 nan 8.210 nan 0.000 0.169 262 Q N 2.812 122.670 119.800 0.097 0.000 2.352 262 Q HA 0.146 4.486 4.340 0.001 0.000 0.212 262 Q C 0.797 176.875 176.000 0.131 0.000 0.888 262 Q CA 1.264 57.187 55.803 0.199 0.000 0.934 262 Q CB 1.244 30.083 28.738 0.169 0.000 1.093 262 Q HN 0.868 nan 8.270 nan 0.000 0.523 263 T N -4.937 109.490 114.554 -0.211 0.000 2.896 263 T HA 0.640 4.990 4.350 0.001 0.000 0.297 263 T C 0.762 174.887 174.700 -0.957 0.000 1.108 263 T CA -0.167 61.647 62.100 -0.477 0.000 1.004 263 T CB 1.746 70.533 68.868 -0.136 0.000 1.159 263 T HN -0.089 nan 8.240 nan 0.000 0.499 264 A N 0.569 122.909 122.820 -0.800 0.000 1.972 264 A HA 0.008 4.328 4.320 0.001 0.000 0.219 264 A C 1.862 179.303 177.584 -0.238 0.000 1.169 264 A CA 1.981 53.772 52.037 -0.410 0.000 0.635 264 A CB -1.137 17.875 19.000 0.019 0.000 0.810 264 A HN 0.938 nan 8.150 nan 0.000 0.446 265 D N -0.753 119.516 120.400 -0.220 0.000 2.149 265 D HA -0.102 4.538 4.640 0.001 0.000 0.201 265 D C 2.178 178.387 176.300 -0.152 0.000 0.972 265 D CA 1.171 55.049 54.000 -0.203 0.000 0.835 265 D CB -0.126 40.599 40.800 -0.124 0.000 0.966 265 D HN 0.575 nan 8.370 nan 0.000 0.476 266 Q N -0.459 119.268 119.800 -0.121 0.000 2.124 266 Q HA -0.135 4.205 4.340 0.001 0.000 0.202 266 Q C 2.092 178.094 176.000 0.004 0.000 0.977 266 Q CA 0.719 56.507 55.803 -0.026 0.000 0.850 266 Q CB -0.104 28.630 28.738 -0.007 0.000 0.901 266 Q HN 0.272 nan 8.270 nan 0.000 0.429 267 L N 1.117 122.310 121.223 -0.050 0.000 2.012 267 L HA -0.230 4.110 4.340 0.001 0.000 0.210 267 L C 2.423 179.285 176.870 -0.013 0.000 1.073 267 L CA 1.881 56.782 54.840 0.101 0.000 0.748 267 L CB -0.412 41.811 42.059 0.274 0.000 0.891 267 L HN 0.073 nan 8.230 nan 0.000 0.431 268 R N -1.567 118.637 120.500 -0.493 0.000 2.081 268 R HA -0.248 4.092 4.340 0.001 0.000 0.235 268 R C 2.399 178.503 176.300 -0.327 0.000 1.131 268 R CA 1.911 57.414 56.100 -0.995 0.000 0.960 268 R CB -0.633 28.768 30.300 -1.498 0.000 0.856 268 R HN 0.411 nan 8.270 nan 0.000 0.436 269 F N 1.284 121.053 119.950 -0.303 0.000 2.126 269 F HA -0.238 4.289 4.527 0.001 0.000 0.299 269 F C 2.292 177.949 175.800 -0.239 0.000 1.096 269 F CA 2.008 59.850 58.000 -0.263 0.000 1.255 269 F CB -0.278 38.532 39.000 -0.317 0.000 0.997 269 F HN 0.008 nan 8.300 nan 0.000 0.479 270 S N -0.498 115.147 115.700 -0.092 0.000 2.365 270 S HA -0.264 4.206 4.470 0.001 0.000 0.225 270 S C 1.761 176.282 174.600 -0.132 0.000 1.039 270 S CA 1.752 59.886 58.200 -0.110 0.000 1.033 270 S CB -0.819 62.406 63.200 0.043 0.000 0.887 270 S HN 0.468 nan 8.310 nan 0.000 0.447 271 Y N 1.127 121.354 120.300 -0.122 0.000 2.128 271 Y HA -0.119 4.431 4.550 0.000 0.000 0.284 271 Y C 2.251 177.952 175.900 -0.332 0.000 1.154 271 Y CA 0.723 58.778 58.100 -0.075 0.000 1.149 271 Y CB -0.687 37.920 38.460 0.244 0.000 0.976 271 Y HN 0.140 nan 8.280 nan 0.000 0.505 272 L N -0.362 120.645 121.223 -0.359 0.000 2.012 272 L HA -0.245 4.096 4.340 0.001 0.000 0.210 272 L C 2.526 179.066 176.870 -0.550 0.000 1.073 272 L CA 2.035 56.521 54.840 -0.590 0.000 0.748 272 L CB -1.630 39.999 42.059 -0.718 0.000 0.891 272 L HN 0.232 nan 8.230 nan 0.000 0.431 273 A N -1.368 121.024 122.820 -0.713 0.000 1.902 273 A HA -0.138 4.182 4.320 0.001 0.000 0.217 273 A C 2.364 179.802 177.584 -0.243 0.000 1.181 273 A CA 1.825 53.561 52.037 -0.502 0.000 0.623 273 A CB -0.827 17.862 19.000 -0.518 0.000 0.818 273 A HN 0.240 nan 8.150 nan 0.000 0.443 274 V N 0.231 120.027 119.914 -0.198 0.000 2.307 274 V HA -0.256 3.864 4.120 0.001 0.000 0.245 274 V C 2.411 178.461 176.094 -0.073 0.000 1.045 274 V CA 1.972 64.212 62.300 -0.100 0.000 1.024 274 V CB -0.737 31.017 31.823 -0.114 0.000 0.651 274 V HN 0.569 nan 8.190 nan 0.000 0.449 275 I N 0.183 120.682 120.570 -0.118 0.000 2.208 275 I HA -0.249 3.921 4.170 0.001 0.000 0.245 275 I C 2.628 178.717 176.117 -0.047 0.000 1.097 275 I CA 1.839 63.089 61.300 -0.084 0.000 1.363 275 I CB -0.325 37.588 38.000 -0.145 0.000 1.051 275 I HN 0.353 nan 8.210 nan 0.000 0.413 276 E N 1.452 121.596 120.200 -0.094 0.000 2.047 276 E HA -0.141 4.210 4.350 0.001 0.000 0.191 276 E C 2.205 178.908 176.600 0.171 0.000 0.987 276 E CA 1.625 58.028 56.400 0.004 0.000 0.799 276 E CB -0.623 29.011 29.700 -0.111 0.000 0.752 276 E HN 0.363 nan 8.360 nan 0.000 0.449 277 G N 0.392 109.224 108.800 0.053 0.000 2.450 277 G HA2 -0.281 3.680 3.960 0.001 0.000 0.220 277 G HA3 -0.281 3.680 3.960 0.001 0.000 0.220 277 G C 1.701 176.803 174.900 0.338 0.000 1.130 277 G CA 1.166 46.396 45.100 0.216 0.000 0.760 277 G HN 0.460 nan 8.290 nan 0.000 0.557 278 A N 0.944 123.878 122.820 0.190 0.000 1.986 278 A HA -0.108 4.213 4.320 0.001 0.000 0.220 278 A C 2.288 179.975 177.584 0.173 0.000 1.171 278 A CA 2.081 54.215 52.037 0.161 0.000 0.640 278 A CB -0.376 18.676 19.000 0.086 0.000 0.811 278 A HN 0.447 nan 8.150 nan 0.000 0.451 279 K N -1.627 118.889 120.400 0.193 0.000 2.074 279 K HA -0.179 4.142 4.320 0.001 0.000 0.209 279 K C 1.795 178.464 176.600 0.116 0.000 1.048 279 K CA 1.742 58.112 56.287 0.138 0.000 0.926 279 K CB -0.379 32.200 32.500 0.132 0.000 0.713 279 K HN 0.547 nan 8.250 nan 0.000 0.444 280 F N 1.883 121.879 119.950 0.077 0.000 2.084 280 F HA -0.161 4.367 4.527 0.001 0.000 0.296 280 F C 1.908 177.776 175.800 0.114 0.000 1.111 280 F CA 1.115 59.143 58.000 0.047 0.000 1.224 280 F CB -0.048 38.986 39.000 0.057 0.000 0.991 280 F HN -0.144 nan 8.300 nan 0.000 0.471 281 I N 0.443 121.239 120.570 0.377 0.000 2.335 281 I HA -0.267 3.903 4.170 0.001 0.000 0.251 281 I C 1.724 177.854 176.117 0.022 0.000 1.129 281 I CA 1.236 62.661 61.300 0.209 0.000 1.402 281 I CB -1.275 36.863 38.000 0.230 0.000 1.069 281 I HN 0.275 nan 8.210 nan 0.000 0.424 282 M N -0.061 119.549 119.600 0.016 0.000 2.571 282 M HA 0.251 4.732 4.480 0.001 0.000 0.235 282 M C 1.387 177.642 176.300 -0.076 0.000 1.216 282 M CA 0.351 55.639 55.300 -0.020 0.000 0.979 282 M CB -0.592 32.013 32.600 0.008 0.000 1.616 282 M HN 0.437 nan 8.290 nan 0.000 0.469 283 G N 0.470 109.172 108.800 -0.163 0.000 2.231 283 G HA2 -0.192 3.769 3.960 0.001 0.000 0.206 283 G HA3 -0.192 3.769 3.960 0.001 0.000 0.206 283 G C 0.098 174.866 174.900 -0.219 0.000 0.996 283 G CA -0.093 44.891 45.100 -0.193 0.000 0.645 283 G HN 0.439 nan 8.290 nan 0.000 0.498 284 D N 1.464 121.741 120.400 -0.206 0.000 2.563 284 D HA 0.588 5.228 4.640 0.001 0.000 0.222 284 D C 1.608 177.758 176.300 -0.249 0.000 1.145 284 D CA 0.389 54.281 54.000 -0.180 0.000 1.001 284 D CB 0.167 40.901 40.800 -0.110 0.000 1.049 284 D HN 0.065 nan 8.370 nan 0.000 0.515 285 S N 0.428 115.946 115.700 -0.304 0.000 2.442 285 S HA -0.178 4.292 4.470 0.001 0.000 0.236 285 S C 2.049 176.610 174.600 -0.066 0.000 1.007 285 S CA 1.086 59.122 58.200 -0.274 0.000 0.965 285 S CB -0.077 62.999 63.200 -0.206 0.000 0.773 285 S HN 0.645 nan 8.310 nan 0.000 0.504 286 S N 1.915 117.542 115.700 -0.121 0.000 2.442 286 S HA -0.100 4.370 4.470 0.001 0.000 0.236 286 S C 2.015 176.472 174.600 -0.239 0.000 1.007 286 S CA 1.009 59.130 58.200 -0.131 0.000 0.965 286 S CB -0.920 62.217 63.200 -0.105 0.000 0.773 286 S HN 0.502 nan 8.310 nan 0.000 0.504 287 V N 0.057 119.772 119.914 -0.332 0.000 2.469 287 V HA -0.252 3.868 4.120 0.001 0.000 0.251 287 V C 2.665 178.068 176.094 -1.152 0.000 1.064 287 V CA 2.142 64.032 62.300 -0.684 0.000 1.066 287 V CB -1.580 29.776 31.823 -0.779 0.000 0.667 287 V HN 0.615 nan 8.190 nan 0.000 0.461 288 Q N 0.306 119.607 119.800 -0.832 0.000 2.061 288 Q HA -0.270 4.071 4.340 0.001 0.000 0.204 288 Q C 2.102 177.892 176.000 -0.350 0.000 0.984 288 Q CA 2.343 57.691 55.803 -0.759 0.000 0.846 288 Q CB -0.256 28.290 28.738 -0.320 0.000 0.902 288 Q HN 0.722 nan 8.270 nan 0.000 0.421 289 D N -0.122 120.148 120.400 -0.216 0.000 2.219 289 D HA -0.134 4.506 4.640 0.001 0.000 0.205 289 D C 1.874 178.117 176.300 -0.095 0.000 0.970 289 D CA 0.833 54.772 54.000 -0.102 0.000 0.851 289 D CB 0.033 40.804 40.800 -0.048 0.000 0.943 289 D HN 0.455 nan 8.370 nan 0.000 0.488 290 Q N -0.280 119.405 119.800 -0.193 0.000 2.084 290 Q HA -0.158 4.182 4.340 0.001 0.000 0.202 290 Q C 2.165 178.161 176.000 -0.006 0.000 0.978 290 Q CA 0.966 56.691 55.803 -0.130 0.000 0.844 290 Q CB -0.067 28.558 28.738 -0.189 0.000 0.898 290 Q HN 0.424 nan 8.270 nan 0.000 0.426 291 W N 1.379 122.627 121.300 -0.088 0.000 2.358 291 W HA -0.096 4.565 4.660 0.001 0.000 0.303 291 W C 2.086 178.561 176.519 -0.074 0.000 1.208 291 W CA 0.617 57.899 57.345 -0.106 0.000 1.274 291 W CB -0.912 28.450 29.460 -0.163 0.000 1.138 291 W HN 0.190 nan 8.180 nan 0.000 0.515 292 K N 0.644 121.161 120.400 0.196 0.000 2.074 292 K HA -0.215 4.105 4.320 0.001 0.000 0.209 292 K C 1.829 178.480 176.600 0.086 0.000 1.048 292 K CA 1.844 58.218 56.287 0.146 0.000 0.926 292 K CB -0.081 32.488 32.500 0.116 0.000 0.713 292 K HN -0.043 nan 8.250 nan 0.000 0.444 293 E N 0.615 120.842 120.200 0.046 0.000 2.031 293 E HA -0.192 4.158 4.350 0.001 0.000 0.193 293 E C 2.074 178.608 176.600 -0.110 0.000 0.994 293 E CA 0.871 57.282 56.400 0.018 0.000 0.800 293 E CB -0.266 29.450 29.700 0.026 0.000 0.752 293 E HN 0.214 nan 8.360 nan 0.000 0.447 294 L N 1.536 122.686 121.223 -0.123 0.000 2.129 294 L HA -0.164 4.176 4.340 0.001 0.000 0.212 294 L C 2.542 179.071 176.870 -0.569 0.000 1.087 294 L CA 1.810 56.474 54.840 -0.293 0.000 0.757 294 L CB -1.202 40.810 42.059 -0.079 0.000 0.896 294 L HN 0.128 nan 8.230 nan 0.000 0.434 295 S N -1.753 113.771 115.700 -0.292 0.000 2.522 295 S HA -0.134 4.336 4.470 0.001 0.000 0.227 295 S C 0.684 175.184 174.600 -0.165 0.000 0.986 295 S CA 0.351 58.410 58.200 -0.237 0.000 0.929 295 S CB -0.817 62.403 63.200 0.033 0.000 0.769 295 S HN 0.671 nan 8.310 nan 0.000 0.529 296 H N 1.281 120.407 119.070 0.094 0.000 2.713 296 H HA -0.157 4.400 4.556 0.001 0.000 0.311 296 H C 0.954 176.378 175.328 0.161 0.000 1.175 296 H CA 0.787 56.893 56.048 0.096 0.000 1.143 296 H CB -2.076 27.714 29.762 0.047 0.000 1.434 296 H HN 0.873 nan 8.280 nan 0.000 0.418 297 E N -0.523 119.851 120.200 0.290 0.000 2.358 297 E HA -0.053 4.297 4.350 0.001 0.000 0.195 297 E C 0.511 177.169 176.600 0.096 0.000 1.010 297 E CA 0.549 57.114 56.400 0.277 0.000 0.856 297 E CB 0.444 30.334 29.700 0.316 0.000 0.795 297 E HN 0.469 nan 8.360 nan 0.000 0.504 298 D N 0.000 120.461 120.400 0.102 0.000 6.856 298 D HA 0.000 4.640 4.640 0.001 0.000 0.175 298 D CA 0.000 54.027 54.000 0.045 0.000 0.868 298 D CB 0.000 40.830 40.800 0.049 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683