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 1usv_1_F DATA FIRST_RESID 9 DATA SEQUENCE WHWVDKNCIG WAKEYFKQKL VGVEAGSVKD KKYAKIKSVS SIEGDCEVNQ DATA SEQUENCE RKGKVISLFD LKITVLIEGH VDSKDGSALP FEGSINVPEV AFDSEASSYQ DATA SEQUENCE FDISIFKETS ELSEAKPLIR SELLPKLRQI FQQFGKDLLA THGNDI 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 9 W HA 0.000 nan 4.660 nan 0.000 0.303 9 W C 0.000 176.362 176.519 -0.261 0.000 1.175 9 W CA 0.000 57.336 57.345 -0.015 0.000 1.226 9 W CB 0.000 29.503 29.460 0.071 0.000 1.126 10 H N 0.239 119.122 119.070 -0.312 0.000 2.856 10 H HA 0.419 4.975 4.556 0.000 0.000 0.355 10 H C -0.807 174.596 175.328 0.125 0.000 1.079 10 H CA -0.176 55.774 56.048 -0.164 0.000 1.240 10 H CB 1.368 30.970 29.762 -0.267 0.000 1.701 10 H HN 0.202 nan 8.280 nan 0.000 0.527 11 W N 1.400 122.703 121.300 0.005 0.000 3.583 11 W HA 0.658 5.318 4.660 -0.000 0.000 0.376 11 W C -0.080 176.442 176.519 0.006 0.000 1.282 11 W CA -0.559 56.805 57.345 0.032 0.000 0.959 11 W CB 0.206 29.711 29.460 0.074 0.000 1.968 11 W HN 0.373 nan 8.180 nan 0.000 0.640 12 V N -0.242 119.830 119.914 0.262 0.000 4.247 12 V HA 0.421 4.541 4.120 -0.000 0.000 0.284 12 V C -1.202 174.967 176.094 0.125 0.000 1.349 12 V CA -0.635 61.738 62.300 0.122 0.000 0.885 12 V CB 0.706 32.552 31.823 0.039 0.000 1.296 12 V HN 0.148 nan 8.190 nan 0.000 0.458 13 D N 0.822 121.263 120.400 0.069 0.000 2.168 13 D HA 0.510 5.150 4.640 -0.000 0.000 0.246 13 D C -0.475 175.849 176.300 0.040 0.000 1.050 13 D CA -0.188 53.843 54.000 0.053 0.000 0.857 13 D CB 1.356 42.175 40.800 0.032 0.000 1.169 13 D HN 0.409 nan 8.370 nan 0.000 0.453 14 K N 2.332 122.750 120.400 0.030 0.000 2.621 14 K HA 0.199 4.519 4.320 -0.000 0.000 0.233 14 K C -0.710 175.855 176.600 -0.058 0.000 0.972 14 K CA -0.544 55.736 56.287 -0.011 0.000 0.988 14 K CB 0.777 33.278 32.500 0.001 0.000 1.187 14 K HN 0.519 nan 8.250 nan 0.000 0.471 15 N N 1.786 120.468 118.700 -0.029 0.000 2.416 15 N HA -0.002 4.738 4.740 -0.000 0.000 0.246 15 N C -0.498 174.978 175.510 -0.056 0.000 1.260 15 N CA -0.004 53.039 53.050 -0.012 0.000 0.897 15 N CB 0.520 39.021 38.487 0.022 0.000 1.110 15 N HN 0.575 nan 8.380 nan 0.000 0.439 16 C N 3.378 122.674 119.300 -0.006 0.000 3.607 16 C HA 0.171 4.631 4.460 -0.000 0.000 0.304 16 C C 1.308 176.418 174.990 0.200 0.000 2.634 16 C CA -0.645 58.384 59.018 0.019 0.000 1.594 16 C CB -1.677 25.956 27.740 -0.178 0.000 3.304 16 C HN 0.810 nan 8.230 nan 0.000 0.392 17 I N 2.368 123.039 120.570 0.168 0.000 2.394 17 I HA 0.063 4.233 4.170 -0.000 0.000 0.251 17 I C 2.125 178.363 176.117 0.202 0.000 1.136 17 I CA 2.326 63.740 61.300 0.189 0.000 1.425 17 I CB -0.302 37.779 38.000 0.134 0.000 1.079 17 I HN 0.377 nan 8.210 nan 0.000 0.425 18 G N -0.633 108.283 108.800 0.195 0.000 2.403 18 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 18 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 18 G C 1.423 176.470 174.900 0.244 0.000 1.154 18 G CA 0.579 45.789 45.100 0.184 0.000 0.784 18 G HN 0.549 nan 8.290 nan 0.000 0.538 19 W N 1.707 123.080 121.300 0.121 0.000 2.338 19 W HA 0.022 4.682 4.660 0.000 0.000 0.325 19 W C 2.824 179.463 176.519 0.200 0.000 1.206 19 W CA 2.641 60.078 57.345 0.152 0.000 1.257 19 W CB -0.621 28.940 29.460 0.167 0.000 1.184 19 W HN 0.252 nan 8.180 nan 0.000 0.456 20 A N 0.927 124.040 122.820 0.488 0.000 1.929 20 A HA -0.348 3.972 4.320 -0.000 0.000 0.221 20 A C 2.088 179.796 177.584 0.206 0.000 1.211 20 A CA 2.604 54.866 52.037 0.375 0.000 0.657 20 A CB -1.072 18.274 19.000 0.577 0.000 0.827 20 A HN 0.339 nan 8.150 nan 0.000 0.462 21 K N -0.584 119.931 120.400 0.192 0.000 2.034 21 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 21 K C 1.967 178.607 176.600 0.066 0.000 1.051 21 K CA 1.823 58.190 56.287 0.133 0.000 0.931 21 K CB -0.412 32.153 32.500 0.108 0.000 0.715 21 K HN 0.645 nan 8.250 nan 0.000 0.446 22 E N -0.303 119.892 120.200 -0.009 0.000 2.015 22 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 22 E C 2.010 178.507 176.600 -0.172 0.000 0.991 22 E CA 0.773 57.124 56.400 -0.081 0.000 0.802 22 E CB -0.676 28.964 29.700 -0.100 0.000 0.759 22 E HN 0.297 nan 8.360 nan 0.000 0.447 23 Y N 1.209 121.199 120.300 -0.517 0.000 1.997 23 Y HA -0.329 4.221 4.550 0.000 0.000 0.265 23 Y C 2.255 177.904 175.900 -0.418 0.000 1.193 23 Y CA 2.034 59.737 58.100 -0.661 0.000 1.106 23 Y CB -0.986 36.810 38.460 -1.108 0.000 0.940 23 Y HN -0.024 nan 8.280 nan 0.000 0.494 24 F N 0.528 120.349 119.950 -0.215 0.000 2.269 24 F HA -0.200 4.327 4.527 -0.000 0.000 0.301 24 F C 2.583 178.269 175.800 -0.189 0.000 1.082 24 F CA 1.703 59.566 58.000 -0.229 0.000 1.360 24 F CB -0.362 38.569 39.000 -0.116 0.000 1.041 24 F HN 0.098 nan 8.300 nan 0.000 0.512 25 K N 0.532 120.928 120.400 -0.007 0.000 2.057 25 K HA -0.269 4.051 4.320 -0.000 0.000 0.207 25 K C 2.116 178.665 176.600 -0.084 0.000 1.049 25 K CA 1.620 57.892 56.287 -0.025 0.000 0.931 25 K CB -0.182 32.302 32.500 -0.026 0.000 0.714 25 K HN 0.202 nan 8.250 nan 0.000 0.440 26 Q N 0.975 120.674 119.800 -0.168 0.000 1.967 26 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 26 Q C 1.922 177.799 176.000 -0.205 0.000 0.985 26 Q CA 2.040 57.727 55.803 -0.195 0.000 0.839 26 Q CB 0.084 28.662 28.738 -0.267 0.000 0.906 26 Q HN 0.148 nan 8.270 nan 0.000 0.423 27 K N -0.009 120.198 120.400 -0.322 0.000 2.057 27 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 27 K C 2.221 178.741 176.600 -0.133 0.000 1.050 27 K CA 1.048 57.179 56.287 -0.259 0.000 0.935 27 K CB -0.354 31.912 32.500 -0.390 0.000 0.715 27 K HN 0.301 nan 8.250 nan 0.000 0.439 28 L N 1.149 122.332 121.223 -0.067 0.000 1.993 28 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 28 L C 0.840 177.686 176.870 -0.041 0.000 1.074 28 L CA 0.284 55.108 54.840 -0.027 0.000 0.746 28 L CB -0.492 41.594 42.059 0.046 0.000 0.896 28 L HN -0.176 nan 8.230 nan 0.000 0.435 29 V N 1.244 121.138 119.914 -0.033 0.000 2.506 29 V HA 0.136 4.256 4.120 -0.000 0.000 0.296 29 V C 1.128 177.200 176.094 -0.036 0.000 1.004 29 V CA 1.327 63.609 62.300 -0.029 0.000 1.150 29 V CB -0.499 31.309 31.823 -0.025 0.000 0.911 29 V HN 0.734 nan 8.190 nan 0.000 0.476 30 G N 3.545 112.327 108.800 -0.031 0.000 2.799 30 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.200 30 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.200 30 G C 0.146 175.027 174.900 -0.031 0.000 1.206 30 G CA -0.270 44.817 45.100 -0.023 0.000 0.827 30 G HN 0.810 nan 8.290 nan 0.000 0.511 31 V N 3.210 123.091 119.914 -0.055 0.000 2.931 31 V HA 0.285 4.405 4.120 -0.000 0.000 0.290 31 V C 0.548 176.589 176.094 -0.089 0.000 1.315 31 V CA 1.809 64.066 62.300 -0.073 0.000 1.393 31 V CB 0.469 32.231 31.823 -0.102 0.000 0.887 31 V HN 0.824 nan 8.190 nan 0.000 0.520 32 E N 3.332 123.479 120.200 -0.087 0.000 2.292 32 E HA 0.746 5.096 4.350 -0.000 0.000 0.272 32 E C -0.842 175.665 176.600 -0.154 0.000 0.881 32 E CA -1.048 55.263 56.400 -0.148 0.000 0.754 32 E CB 2.095 31.793 29.700 -0.004 0.000 1.201 32 E HN 0.706 nan 8.360 nan 0.000 0.425 33 A N 2.711 125.375 122.820 -0.260 0.000 2.279 33 A HA 0.691 5.011 4.320 -0.000 0.000 0.306 33 A C 0.810 178.321 177.584 -0.121 0.000 1.300 33 A CA 0.570 52.501 52.037 -0.176 0.000 0.925 33 A CB -0.265 18.626 19.000 -0.182 0.000 1.152 33 A HN 1.164 nan 8.150 nan 0.000 0.544 34 G N 1.092 109.888 108.800 -0.006 0.000 2.501 34 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.213 34 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.213 34 G C 0.915 175.916 174.900 0.167 0.000 1.158 34 G CA 0.672 45.828 45.100 0.093 0.000 1.079 34 G HN 1.595 nan 8.290 nan 0.000 0.586 35 S N -2.884 112.971 115.700 0.259 0.000 3.226 35 S HA 0.649 5.119 4.470 -0.000 0.000 0.195 35 S C 1.305 175.945 174.600 0.067 0.000 0.793 35 S CA 2.008 60.300 58.200 0.155 0.000 0.816 35 S CB 0.563 63.796 63.200 0.055 0.000 0.847 35 S HN 1.742 nan 8.310 nan 0.000 0.630 36 V N 1.270 121.034 119.914 -0.249 0.000 3.800 36 V HA 0.076 4.196 4.120 -0.000 0.000 0.186 36 V C 1.472 177.250 176.094 -0.528 0.000 1.543 36 V CA 0.517 62.300 62.300 -0.861 0.000 0.965 36 V CB 0.163 31.730 31.823 -0.427 0.000 1.019 36 V HN 0.508 nan 8.190 nan 0.000 0.544 37 K N 0.710 120.986 120.400 -0.207 0.000 2.067 37 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 37 K C 0.387 176.989 176.600 0.003 0.000 1.048 37 K CA 1.137 57.365 56.287 -0.097 0.000 0.954 37 K CB -0.928 31.530 32.500 -0.070 0.000 0.737 37 K HN 0.473 nan 8.250 nan 0.000 0.444 38 D N 2.407 122.830 120.400 0.039 0.000 2.694 38 D HA -0.103 4.537 4.640 -0.000 0.000 0.223 38 D C 0.286 176.675 176.300 0.150 0.000 1.158 38 D CA 0.663 54.715 54.000 0.087 0.000 0.859 38 D CB 0.518 41.377 40.800 0.099 0.000 1.210 38 D HN 0.204 nan 8.370 nan 0.000 0.506 39 K N 1.452 121.923 120.400 0.119 0.000 2.668 39 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 39 K C 0.104 176.807 176.600 0.172 0.000 1.016 39 K CA 0.492 56.866 56.287 0.145 0.000 1.131 39 K CB 0.234 32.789 32.500 0.092 0.000 0.891 39 K HN 0.057 nan 8.250 nan 0.000 0.499 40 K N 0.728 121.236 120.400 0.179 0.000 2.814 40 K HA 0.177 4.497 4.320 -0.000 0.000 0.205 40 K C -1.697 175.006 176.600 0.172 0.000 1.093 40 K CA -0.514 55.861 56.287 0.148 0.000 1.035 40 K CB 0.708 33.266 32.500 0.096 0.000 1.220 40 K HN 0.029 nan 8.250 nan 0.000 0.576 41 Y N 0.009 120.275 120.300 -0.057 0.000 2.544 41 Y HA 0.649 5.199 4.550 -0.000 0.000 0.342 41 Y C -1.813 173.867 175.900 -0.366 0.000 1.062 41 Y CA -0.673 57.310 58.100 -0.194 0.000 1.023 41 Y CB 2.081 40.446 38.460 -0.159 0.000 1.308 41 Y HN 0.464 nan 8.280 nan 0.000 0.457 42 A N 5.239 127.391 122.820 -1.113 0.000 2.513 42 A HA 0.624 4.944 4.320 -0.000 0.000 0.296 42 A C -1.894 175.175 177.584 -0.858 0.000 1.052 42 A CA -0.946 50.620 52.037 -0.784 0.000 0.714 42 A CB 1.308 20.169 19.000 -0.231 0.000 1.279 42 A HN 0.739 nan 8.150 nan 0.000 0.397 43 K N 1.719 121.796 120.400 -0.539 0.000 2.281 43 K HA 0.788 5.108 4.320 -0.000 0.000 0.242 43 K C -0.899 175.612 176.600 -0.149 0.000 0.971 43 K CA -0.712 55.398 56.287 -0.296 0.000 0.834 43 K CB 2.212 34.656 32.500 -0.093 0.000 1.181 43 K HN 0.659 nan 8.250 nan 0.000 0.435 44 I N 4.060 124.570 120.570 -0.100 0.000 2.269 44 I HA 0.051 4.221 4.170 -0.000 0.000 0.293 44 I C 1.155 177.254 176.117 -0.029 0.000 1.106 44 I CA -0.345 60.923 61.300 -0.054 0.000 1.248 44 I CB 0.489 38.456 38.000 -0.054 0.000 1.444 44 I HN 0.929 nan 8.210 nan 0.000 0.497 45 K N 5.281 125.670 120.400 -0.017 0.000 1.975 45 K HA -0.192 4.128 4.320 -0.000 0.000 0.230 45 K C 0.253 176.849 176.600 -0.006 0.000 1.044 45 K CA 2.101 58.383 56.287 -0.009 0.000 1.022 45 K CB -0.031 32.466 32.500 -0.004 0.000 0.739 45 K HN 0.738 nan 8.250 nan 0.000 0.446 46 S N -1.143 114.557 115.700 -0.000 0.000 2.550 46 S HA 0.372 4.842 4.470 -0.000 0.000 0.270 46 S C -0.630 173.976 174.600 0.009 0.000 1.145 46 S CA -1.178 57.023 58.200 0.001 0.000 0.852 46 S CB 1.829 65.029 63.200 -0.001 0.000 1.119 46 S HN 0.058 nan 8.310 nan 0.000 0.465 47 V N 2.197 122.118 119.914 0.012 0.000 2.901 47 V HA 0.217 4.337 4.120 -0.000 0.000 0.307 47 V C 1.362 177.464 176.094 0.013 0.000 1.084 47 V CA 0.724 63.034 62.300 0.016 0.000 1.184 47 V CB 1.227 33.064 31.823 0.024 0.000 0.941 47 V HN 1.115 nan 8.190 nan 0.000 0.493 48 S N 1.410 117.117 115.700 0.013 0.000 2.748 48 S HA 0.204 4.674 4.470 -0.000 0.000 0.241 48 S C 0.537 175.144 174.600 0.010 0.000 1.064 48 S CA 0.499 58.708 58.200 0.014 0.000 0.892 48 S CB 0.335 63.551 63.200 0.026 0.000 0.810 48 S HN 1.048 nan 8.310 nan 0.000 0.555 49 S N -0.025 115.676 115.700 0.001 0.000 2.541 49 S HA 0.699 5.169 4.470 -0.000 0.000 0.271 49 S C -1.204 173.379 174.600 -0.029 0.000 1.133 49 S CA -0.780 57.418 58.200 -0.003 0.000 0.876 49 S CB 1.500 64.701 63.200 0.002 0.000 1.105 49 S HN 0.256 nan 8.310 nan 0.000 0.470 50 I N 1.815 122.373 120.570 -0.021 0.000 2.719 50 I HA 0.247 4.417 4.170 -0.000 0.000 0.275 50 I C -0.779 175.333 176.117 -0.008 0.000 1.228 50 I CA -0.213 61.059 61.300 -0.047 0.000 1.035 50 I CB 1.130 39.106 38.000 -0.039 0.000 1.286 50 I HN 0.711 nan 8.210 nan 0.000 0.531 51 E N 4.044 124.237 120.200 -0.012 0.000 2.204 51 E HA 0.823 5.173 4.350 -0.000 0.000 0.276 51 E C 0.188 176.802 176.600 0.023 0.000 0.974 51 E CA -0.748 55.660 56.400 0.014 0.000 0.815 51 E CB 2.684 32.390 29.700 0.010 0.000 1.119 51 E HN 0.597 nan 8.360 nan 0.000 0.393 52 G N 2.193 111.026 108.800 0.056 0.000 2.359 52 G HA2 0.045 4.005 3.960 -0.000 0.000 0.293 52 G HA3 0.045 4.005 3.960 -0.000 0.000 0.293 52 G C -1.786 173.188 174.900 0.123 0.000 1.300 52 G CA -1.054 44.095 45.100 0.081 0.000 0.888 52 G HN 0.450 nan 8.290 nan 0.000 0.541 53 D N -1.089 119.403 120.400 0.153 0.000 2.210 53 D HA 0.592 5.232 4.640 -0.000 0.000 0.249 53 D C -0.343 176.125 176.300 0.279 0.000 1.062 53 D CA 0.383 54.488 54.000 0.175 0.000 0.891 53 D CB 1.707 42.595 40.800 0.147 0.000 1.186 53 D HN 0.684 nan 8.370 nan 0.000 0.432 54 C N 2.871 122.320 119.300 0.249 0.000 3.199 54 C HA 0.258 4.718 4.460 -0.000 0.000 0.376 54 C C -1.704 173.385 174.990 0.165 0.000 1.023 54 C CA -0.321 58.878 59.018 0.301 0.000 1.304 54 C CB -0.620 27.319 27.740 0.332 0.000 1.676 54 C HN 0.620 nan 8.230 nan 0.000 0.553 55 E N 3.820 124.101 120.200 0.135 0.000 2.281 55 E HA 0.387 4.737 4.350 -0.000 0.000 0.266 55 E C -0.829 175.790 176.600 0.030 0.000 0.893 55 E CA -0.573 55.855 56.400 0.048 0.000 0.798 55 E CB 2.205 31.934 29.700 0.047 0.000 1.245 55 E HN 0.400 nan 8.360 nan 0.000 0.410 56 V N 3.364 123.258 119.914 -0.034 0.000 2.530 56 V HA 0.208 4.328 4.120 -0.000 0.000 0.282 56 V C 0.154 176.256 176.094 0.013 0.000 1.048 56 V CA -0.025 62.263 62.300 -0.020 0.000 0.997 56 V CB 0.428 32.215 31.823 -0.060 0.000 0.987 56 V HN 0.670 nan 8.190 nan 0.000 0.477 57 N N 3.084 121.792 118.700 0.013 0.000 2.701 57 N HA 0.590 5.330 4.740 -0.000 0.000 0.290 57 N C -1.190 174.319 175.510 -0.002 0.000 1.338 57 N CA -0.965 52.104 53.050 0.033 0.000 0.799 57 N CB 2.011 40.508 38.487 0.018 0.000 1.491 57 N HN 0.608 nan 8.380 nan 0.000 0.540 58 Q N 1.212 121.019 119.800 0.011 0.000 2.891 58 Q HA 0.324 4.664 4.340 -0.000 0.000 0.242 58 Q C -1.395 174.572 176.000 -0.056 0.000 0.959 58 Q CA -0.490 55.271 55.803 -0.069 0.000 0.707 58 Q CB 1.451 30.091 28.738 -0.163 0.000 1.283 58 Q HN 0.210 nan 8.270 nan 0.000 0.480 59 R N 1.916 122.377 120.500 -0.065 0.000 2.297 59 R HA 0.361 4.701 4.340 -0.000 0.000 0.308 59 R C -0.000 176.244 176.300 -0.094 0.000 1.029 59 R CA 0.180 56.247 56.100 -0.054 0.000 0.929 59 R CB 0.464 30.737 30.300 -0.045 0.000 1.046 59 R HN 0.488 nan 8.270 nan 0.000 0.461 60 K N 0.659 120.997 120.400 -0.104 0.000 3.404 60 K HA -0.222 4.098 4.320 -0.000 0.000 0.197 60 K C 0.787 177.227 176.600 -0.267 0.000 1.428 60 K CA 1.084 57.280 56.287 -0.152 0.000 0.493 60 K CB -1.526 30.918 32.500 -0.093 0.000 0.716 60 K HN 0.740 nan 8.250 nan 0.000 0.696 61 G N 1.157 109.843 108.800 -0.190 0.000 3.192 61 G HA2 0.177 4.137 3.960 -0.000 0.000 0.239 61 G HA3 0.177 4.137 3.960 -0.000 0.000 0.239 61 G C -0.262 174.544 174.900 -0.158 0.000 1.084 61 G CA -0.094 44.895 45.100 -0.185 0.000 0.784 61 G HN 0.120 nan 8.290 nan 0.000 0.540 62 K N 0.345 120.660 120.400 -0.141 0.000 2.156 62 K HA 0.585 4.905 4.320 -0.000 0.000 0.250 62 K C -0.660 175.857 176.600 -0.138 0.000 0.955 62 K CA -0.673 55.539 56.287 -0.125 0.000 0.855 62 K CB 2.854 35.300 32.500 -0.091 0.000 1.101 62 K HN -0.096 nan 8.250 nan 0.000 0.434 63 V N 3.203 123.037 119.914 -0.132 0.000 2.607 63 V HA 0.375 4.495 4.120 -0.000 0.000 0.289 63 V C -0.118 175.921 176.094 -0.091 0.000 1.053 63 V CA -0.657 61.567 62.300 -0.127 0.000 0.996 63 V CB 0.551 32.297 31.823 -0.130 0.000 0.995 63 V HN 0.647 nan 8.190 nan 0.000 0.476 64 I N 0.866 121.388 120.570 -0.080 0.000 2.827 64 I HA 0.836 5.006 4.170 -0.000 0.000 0.298 64 I C -0.573 175.508 176.117 -0.060 0.000 1.235 64 I CA -0.806 60.445 61.300 -0.083 0.000 1.021 64 I CB 2.292 40.226 38.000 -0.110 0.000 1.259 64 I HN 0.458 nan 8.210 nan 0.000 0.427 65 S N 4.674 120.337 115.700 -0.061 0.000 2.706 65 S HA 0.591 5.061 4.470 -0.000 0.000 0.270 65 S C -0.589 173.979 174.600 -0.054 0.000 1.163 65 S CA -0.570 57.648 58.200 0.029 0.000 1.042 65 S CB 0.674 63.977 63.200 0.173 0.000 1.079 65 S HN 0.735 nan 8.310 nan 0.000 0.474 66 L N 5.788 126.931 121.223 -0.132 0.000 2.978 66 L HA 0.396 4.736 4.340 -0.000 0.000 0.239 66 L C 0.330 177.296 176.870 0.161 0.000 1.293 66 L CA -0.631 54.022 54.840 -0.313 0.000 1.085 66 L CB -0.870 40.962 42.059 -0.379 0.000 1.432 66 L HN 0.718 nan 8.230 nan 0.000 0.512 67 F N -1.160 118.961 119.950 0.286 0.000 2.626 67 F HA 0.236 4.763 4.527 -0.000 0.000 0.354 67 F C 0.337 176.341 175.800 0.339 0.000 1.168 67 F CA -0.198 57.981 58.000 0.299 0.000 1.368 67 F CB 0.230 39.437 39.000 0.345 0.000 1.092 67 F HN -0.020 nan 8.300 nan 0.000 0.612 68 D N 4.174 124.771 120.400 0.329 0.000 2.411 68 D HA 0.286 4.926 4.640 -0.000 0.000 0.239 68 D C -1.127 175.276 176.300 0.171 0.000 1.307 68 D CA -0.261 53.825 54.000 0.144 0.000 0.930 68 D CB 0.412 41.251 40.800 0.065 0.000 1.395 68 D HN 0.660 nan 8.370 nan 0.000 0.536 69 L N 1.234 122.591 121.223 0.224 0.000 2.448 69 L HA 0.558 4.898 4.340 -0.000 0.000 0.258 69 L C 0.451 177.283 176.870 -0.064 0.000 1.104 69 L CA -0.749 54.137 54.840 0.076 0.000 0.800 69 L CB 1.092 43.170 42.059 0.031 0.000 1.241 69 L HN 0.129 nan 8.230 nan 0.000 0.472 70 K N 0.916 121.246 120.400 -0.117 0.000 2.464 70 K HA 0.704 5.024 4.320 -0.000 0.000 0.253 70 K C -1.731 174.745 176.600 -0.207 0.000 0.933 70 K CA -0.486 55.709 56.287 -0.153 0.000 0.801 70 K CB 1.823 34.271 32.500 -0.086 0.000 1.271 70 K HN 0.478 nan 8.250 nan 0.000 0.430 71 I N 2.246 122.669 120.570 -0.245 0.000 2.619 71 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 71 I C -0.962 175.089 176.117 -0.109 0.000 1.100 71 I CA -0.739 60.420 61.300 -0.235 0.000 1.043 71 I CB 2.660 40.412 38.000 -0.413 0.000 1.239 71 I HN 0.556 nan 8.210 nan 0.000 0.420 72 T N 5.222 119.741 114.554 -0.058 0.000 2.841 72 T HA 0.611 4.961 4.350 -0.000 0.000 0.285 72 T C -0.508 174.204 174.700 0.020 0.000 0.991 72 T CA -0.597 61.504 62.100 0.001 0.000 0.966 72 T CB 1.836 70.712 68.868 0.013 0.000 0.962 72 T HN 0.433 nan 8.240 nan 0.000 0.438 73 V N 1.660 121.604 119.914 0.051 0.000 2.864 73 V HA 0.781 4.901 4.120 -0.000 0.000 0.314 73 V C -0.920 175.216 176.094 0.070 0.000 1.073 73 V CA -1.257 61.073 62.300 0.050 0.000 0.956 73 V CB 1.619 33.472 31.823 0.050 0.000 1.023 73 V HN 0.773 nan 8.190 nan 0.000 0.435 74 L N 4.093 125.350 121.223 0.056 0.000 2.282 74 L HA 0.697 5.037 4.340 -0.000 0.000 0.288 74 L C -0.512 176.392 176.870 0.056 0.000 1.033 74 L CA -0.523 54.359 54.840 0.070 0.000 0.807 74 L CB 1.537 43.617 42.059 0.035 0.000 1.209 74 L HN 0.810 nan 8.230 nan 0.000 0.423 75 I N -0.230 120.394 120.570 0.089 0.000 2.569 75 I HA 0.629 4.799 4.170 -0.000 0.000 0.296 75 I C -0.732 175.437 176.117 0.087 0.000 1.028 75 I CA -0.592 60.747 61.300 0.066 0.000 1.082 75 I CB 1.955 39.995 38.000 0.068 0.000 1.264 75 I HN 0.461 nan 8.210 nan 0.000 0.429 76 E N 2.890 123.088 120.200 -0.004 0.000 2.266 76 E HA 0.833 5.183 4.350 -0.000 0.000 0.268 76 E C -0.561 175.855 176.600 -0.307 0.000 0.879 76 E CA -1.116 55.223 56.400 -0.101 0.000 0.762 76 E CB 2.427 32.078 29.700 -0.082 0.000 1.199 76 E HN 1.067 nan 8.360 nan 0.000 0.422 77 G N 1.232 109.539 108.800 -0.822 0.000 2.550 77 G HA2 0.537 4.497 3.960 -0.000 0.000 0.293 77 G HA3 0.537 4.497 3.960 -0.000 0.000 0.293 77 G C -1.849 172.022 174.900 -1.714 0.000 1.402 77 G CA -0.717 43.701 45.100 -1.137 0.000 0.784 77 G HN 0.637 nan 8.290 nan 0.000 0.482 78 H N -2.905 115.800 119.070 -0.609 0.000 3.008 78 H HA 0.838 5.394 4.556 -0.000 0.000 0.354 78 H C -0.384 175.038 175.328 0.158 0.000 1.252 78 H CA -0.715 55.207 56.048 -0.210 0.000 1.117 78 H CB 1.395 31.089 29.762 -0.114 0.000 1.857 78 H HN 0.541 nan 8.280 nan 0.000 0.547 79 V N -0.122 120.014 119.914 0.371 0.000 5.565 79 V HA 0.430 4.550 4.120 -0.000 0.000 0.103 79 V C -0.950 175.264 176.094 0.199 0.000 0.857 79 V CA 0.331 62.798 62.300 0.279 0.000 1.349 79 V CB 0.630 32.599 31.823 0.244 0.000 2.344 79 V HN 1.177 nan 8.190 nan 0.000 0.429 80 D N -0.999 119.491 120.400 0.150 0.000 2.898 80 D HA 0.397 5.037 4.640 -0.000 0.000 0.254 80 D C -0.440 175.907 176.300 0.078 0.000 1.107 80 D CA 0.298 54.357 54.000 0.098 0.000 0.729 80 D CB 0.763 41.609 40.800 0.077 0.000 1.734 80 D HN 0.507 nan 8.370 nan 0.000 0.452 81 S N 1.762 117.498 115.700 0.060 0.000 3.896 81 S HA 0.322 4.792 4.470 -0.000 0.000 0.187 81 S C 1.167 175.787 174.600 0.033 0.000 1.007 81 S CA -0.363 57.865 58.200 0.047 0.000 1.499 81 S CB -0.165 63.063 63.200 0.047 0.000 0.986 81 S HN 0.467 nan 8.310 nan 0.000 0.827 82 K N 2.137 122.554 120.400 0.028 0.000 2.063 82 K HA -0.035 4.285 4.320 -0.000 0.000 0.208 82 K C -0.318 176.293 176.600 0.019 0.000 1.048 82 K CA 1.687 57.987 56.287 0.021 0.000 0.928 82 K CB -0.400 32.110 32.500 0.018 0.000 0.713 82 K HN 0.739 nan 8.250 nan 0.000 0.442 83 D N -1.094 119.318 120.400 0.020 0.000 2.527 83 D HA 0.103 4.743 4.640 -0.000 0.000 0.242 83 D C -0.234 176.076 176.300 0.016 0.000 1.285 83 D CA -0.510 53.499 54.000 0.016 0.000 0.886 83 D CB 0.281 41.087 40.800 0.010 0.000 1.402 83 D HN 0.167 nan 8.370 nan 0.000 0.528 84 G N 1.896 110.709 108.800 0.022 0.000 2.216 84 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 84 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 84 G C 0.823 175.731 174.900 0.014 0.000 0.837 84 G CA 1.110 46.223 45.100 0.022 0.000 1.227 84 G HN 0.681 nan 8.290 nan 0.000 0.407 85 S N 0.045 115.759 115.700 0.024 0.000 2.731 85 S HA 0.642 5.112 4.470 -0.000 0.000 0.244 85 S C 1.322 175.933 174.600 0.018 0.000 1.084 85 S CA 1.083 59.291 58.200 0.013 0.000 0.877 85 S CB 0.334 63.546 63.200 0.019 0.000 0.798 85 S HN 2.431 nan 8.310 nan 0.000 0.496 86 A N 1.301 124.160 122.820 0.065 0.000 1.677 86 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 86 A C -0.256 177.393 177.584 0.107 0.000 1.295 86 A CA 0.055 52.164 52.037 0.120 0.000 0.647 86 A CB -2.173 16.896 19.000 0.114 0.000 1.201 86 A HN 0.650 nan 8.150 nan 0.000 0.214 87 L N 4.295 125.607 121.223 0.149 0.000 2.401 87 L HA 0.258 4.598 4.340 -0.000 0.000 0.283 87 L C -1.812 175.154 176.870 0.161 0.000 1.151 87 L CA -1.786 53.135 54.840 0.135 0.000 0.942 87 L CB 0.355 42.498 42.059 0.140 0.000 1.283 87 L HN 0.452 nan 8.230 nan 0.000 0.442 88 P HA -0.150 nan 4.420 nan 0.000 0.255 88 P C -0.745 176.566 177.300 0.019 0.000 1.151 88 P CA 0.675 63.756 63.100 -0.032 0.000 0.767 88 P CB 0.011 31.703 31.700 -0.013 0.000 0.736 89 F N 0.968 120.969 119.950 0.084 0.000 2.618 89 F HA 0.778 5.305 4.527 -0.000 0.000 0.332 89 F C -0.111 175.730 175.800 0.069 0.000 1.061 89 F CA -1.419 56.623 58.000 0.070 0.000 0.974 89 F CB 1.567 40.603 39.000 0.059 0.000 1.310 89 F HN 0.168 nan 8.300 nan 0.000 0.491 90 E N -0.341 120.124 120.200 0.442 0.000 2.383 90 E HA 0.696 5.046 4.350 -0.000 0.000 0.275 90 E C -0.748 176.145 176.600 0.489 0.000 0.918 90 E CA -1.172 55.435 56.400 0.344 0.000 0.764 90 E CB 2.576 32.362 29.700 0.143 0.000 1.252 90 E HN 1.119 nan 8.360 nan 0.000 0.449 91 G N 0.358 109.445 108.800 0.478 0.000 2.489 91 G HA2 0.512 4.472 3.960 -0.000 0.000 0.305 91 G HA3 0.512 4.472 3.960 -0.000 0.000 0.305 91 G C -1.297 173.845 174.900 0.405 0.000 1.311 91 G CA -0.259 45.188 45.100 0.578 0.000 0.813 91 G HN 0.542 nan 8.290 nan 0.000 0.480 92 S N -1.559 114.308 115.700 0.278 0.000 2.667 92 S HA 0.849 5.319 4.470 -0.000 0.000 0.292 92 S C -1.030 173.628 174.600 0.098 0.000 1.126 92 S CA -0.825 57.491 58.200 0.194 0.000 0.881 92 S CB 2.022 65.363 63.200 0.236 0.000 1.132 92 S HN 0.813 nan 8.310 nan 0.000 0.492 93 I N 2.101 122.731 120.570 0.099 0.000 2.503 93 I HA 0.354 4.524 4.170 -0.000 0.000 0.282 93 I C -0.704 175.482 176.117 0.116 0.000 1.059 93 I CA -0.448 60.921 61.300 0.115 0.000 1.081 93 I CB 1.675 39.760 38.000 0.142 0.000 1.210 93 I HN 0.748 nan 8.210 nan 0.000 0.450 94 N N 6.821 125.567 118.700 0.078 0.000 2.422 94 N HA 0.340 5.080 4.740 -0.000 0.000 0.266 94 N C -1.270 174.233 175.510 -0.010 0.000 1.007 94 N CA -0.284 52.782 53.050 0.027 0.000 0.941 94 N CB 1.876 40.364 38.487 0.001 0.000 1.115 94 N HN 0.249 nan 8.380 nan 0.000 0.492 95 V N 6.775 126.650 119.914 -0.064 0.000 2.350 95 V HA 0.278 4.398 4.120 -0.000 0.000 0.276 95 V C -1.105 174.876 176.094 -0.188 0.000 1.028 95 V CA -1.391 60.792 62.300 -0.195 0.000 0.860 95 V CB 1.341 33.006 31.823 -0.262 0.000 0.990 95 V HN 0.658 nan 8.190 nan 0.000 0.453 96 P HA -0.076 nan 4.420 nan 0.000 0.217 96 P C 0.327 177.546 177.300 -0.135 0.000 1.151 96 P CA 0.993 64.016 63.100 -0.129 0.000 0.828 96 P CB 0.958 32.592 31.700 -0.110 0.000 0.788 97 E N -0.297 119.809 120.200 -0.156 0.000 2.274 97 E HA 0.399 4.749 4.350 -0.000 0.000 0.269 97 E C -1.855 174.686 176.600 -0.099 0.000 0.891 97 E CA -0.642 55.677 56.400 -0.135 0.000 0.784 97 E CB 2.341 31.954 29.700 -0.145 0.000 1.225 97 E HN -0.309 nan 8.360 nan 0.000 0.412 98 V N 3.596 123.471 119.914 -0.064 0.000 2.340 98 V HA 0.706 4.826 4.120 -0.000 0.000 0.277 98 V C -0.309 175.925 176.094 0.232 0.000 1.017 98 V CA -0.206 62.157 62.300 0.104 0.000 0.820 98 V CB 0.758 32.448 31.823 -0.221 0.000 1.028 98 V HN 0.737 nan 8.190 nan 0.000 0.436 99 A N 3.436 126.266 122.820 0.016 0.000 2.486 99 A HA 0.862 5.182 4.320 -0.000 0.000 0.289 99 A C 0.528 177.640 177.584 -0.786 0.000 1.176 99 A CA -0.565 51.186 52.037 -0.476 0.000 0.757 99 A CB 0.977 19.636 19.000 -0.569 0.000 1.337 99 A HN 0.751 nan 8.150 nan 0.000 0.423 100 F N 0.610 119.811 119.950 -1.248 0.000 2.043 100 F HA -0.273 4.254 4.527 0.000 0.000 0.297 100 F C 1.746 177.432 175.800 -0.189 0.000 1.118 100 F CA 2.102 59.729 58.000 -0.621 0.000 1.202 100 F CB -0.903 37.827 39.000 -0.451 0.000 0.965 100 F HN 0.559 nan 8.300 nan 0.000 0.482 101 D N 0.290 119.968 120.400 -1.204 0.000 2.310 101 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 101 D C 0.508 176.583 176.300 -0.375 0.000 0.965 101 D CA 0.776 54.407 54.000 -0.615 0.000 0.879 101 D CB -0.745 39.578 40.800 -0.795 0.000 0.921 101 D HN 0.342 nan 8.370 nan 0.000 0.510 102 S N 1.216 116.680 115.700 -0.392 0.000 2.629 102 S HA -0.006 4.464 4.470 -0.000 0.000 0.302 102 S C 0.369 174.832 174.600 -0.229 0.000 1.244 102 S CA 0.098 58.083 58.200 -0.359 0.000 1.098 102 S CB 0.609 63.586 63.200 -0.371 0.000 0.858 102 S HN 0.250 nan 8.310 nan 0.000 0.502 103 E N 1.475 121.530 120.200 -0.242 0.000 2.869 103 E HA 0.424 4.774 4.350 -0.000 0.000 0.258 103 E C 1.324 177.873 176.600 -0.085 0.000 1.354 103 E CA -0.084 56.259 56.400 -0.096 0.000 1.065 103 E CB 0.270 29.926 29.700 -0.073 0.000 1.215 103 E HN 0.613 nan 8.360 nan 0.000 0.659 104 A N 0.113 122.979 122.820 0.077 0.000 2.016 104 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 104 A C 1.827 179.536 177.584 0.208 0.000 1.162 104 A CA 1.456 53.637 52.037 0.240 0.000 0.662 104 A CB -0.316 18.811 19.000 0.212 0.000 0.812 104 A HN 0.434 nan 8.150 nan 0.000 0.450 105 S N -0.969 114.774 115.700 0.071 0.000 2.575 105 S HA 0.100 4.570 4.470 -0.000 0.000 0.215 105 S C 1.559 176.144 174.600 -0.025 0.000 0.966 105 S CA 0.661 58.902 58.200 0.069 0.000 0.911 105 S CB 0.036 63.263 63.200 0.045 0.000 0.780 105 S HN 0.338 nan 8.310 nan 0.000 0.514 106 S N 1.234 116.817 115.700 -0.196 0.000 2.338 106 S HA 0.060 4.530 4.470 -0.000 0.000 0.218 106 S C 0.193 174.610 174.600 -0.304 0.000 1.032 106 S CA 0.530 58.536 58.200 -0.323 0.000 0.999 106 S CB -0.597 62.289 63.200 -0.524 0.000 0.905 106 S HN 0.695 nan 8.310 nan 0.000 0.439 107 Y N 2.414 122.681 120.300 -0.056 0.000 2.986 107 Y HA 0.037 4.587 4.550 -0.000 0.000 0.342 107 Y C 1.017 176.696 175.900 -0.369 0.000 1.275 107 Y CA 0.051 58.021 58.100 -0.218 0.000 1.527 107 Y CB 0.135 38.521 38.460 -0.124 0.000 1.296 107 Y HN 0.197 nan 8.280 nan 0.000 0.628 108 Q N 2.438 121.991 119.800 -0.412 0.000 2.377 108 Q HA 0.457 4.797 4.340 -0.000 0.000 0.271 108 Q C -1.535 174.060 176.000 -0.675 0.000 1.077 108 Q CA -0.828 54.747 55.803 -0.381 0.000 0.820 108 Q CB 2.195 30.820 28.738 -0.189 0.000 1.347 108 Q HN 0.662 nan 8.270 nan 0.000 0.444 109 F N 1.063 121.049 119.950 0.060 0.000 2.434 109 F HA 0.162 4.689 4.527 0.000 0.000 0.367 109 F C 0.357 176.162 175.800 0.009 0.000 1.093 109 F CA -0.855 57.171 58.000 0.043 0.000 1.085 109 F CB 1.313 40.342 39.000 0.048 0.000 1.322 109 F HN 0.256 nan 8.300 nan 0.000 0.452 110 D N 5.091 125.555 120.400 0.106 0.000 2.453 110 D HA 0.251 4.891 4.640 -0.000 0.000 0.223 110 D C -0.072 176.257 176.300 0.047 0.000 1.183 110 D CA 0.115 54.143 54.000 0.047 0.000 0.933 110 D CB 0.394 41.194 40.800 -0.000 0.000 1.038 110 D HN 0.376 nan 8.370 nan 0.000 0.513 111 I N 2.235 122.827 120.570 0.037 0.000 2.365 111 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 111 I C 0.213 176.291 176.117 -0.065 0.000 1.004 111 I CA -0.390 60.909 61.300 -0.002 0.000 1.311 111 I CB 1.284 39.277 38.000 -0.011 0.000 1.401 111 I HN 0.264 nan 8.210 nan 0.000 0.491 112 S N 6.745 122.380 115.700 -0.108 0.000 2.750 112 S HA 0.491 4.961 4.470 -0.000 0.000 0.276 112 S C -0.821 173.625 174.600 -0.256 0.000 1.165 112 S CA -0.852 57.226 58.200 -0.202 0.000 1.047 112 S CB 1.062 64.099 63.200 -0.273 0.000 1.056 112 S HN 0.306 nan 8.310 nan 0.000 0.481 113 I N 3.797 124.248 120.570 -0.199 0.000 2.337 113 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 113 I C -0.154 175.909 176.117 -0.091 0.000 1.046 113 I CA -0.625 60.606 61.300 -0.116 0.000 1.324 113 I CB -0.615 37.283 38.000 -0.169 0.000 1.409 113 I HN 0.634 nan 8.210 nan 0.000 0.494 114 F N 6.086 126.052 119.950 0.027 0.000 2.529 114 F HA 0.078 4.605 4.527 -0.000 0.000 0.365 114 F C 1.486 177.310 175.800 0.040 0.000 1.102 114 F CA 0.073 58.092 58.000 0.032 0.000 1.271 114 F CB 0.235 39.261 39.000 0.043 0.000 1.120 114 F HN 0.464 nan 8.300 nan 0.000 0.579 115 K N 0.058 120.581 120.400 0.206 0.000 3.069 115 K HA -0.273 4.047 4.320 -0.000 0.000 0.267 115 K C 0.126 176.778 176.600 0.088 0.000 1.082 115 K CA 0.698 57.064 56.287 0.131 0.000 0.782 115 K CB -1.022 31.563 32.500 0.141 0.000 1.230 115 K HN 0.754 nan 8.250 nan 0.000 0.488 116 E N 1.402 121.629 120.200 0.045 0.000 2.398 116 E HA 0.103 4.453 4.350 -0.000 0.000 0.263 116 E C -0.012 176.591 176.600 0.005 0.000 1.046 116 E CA 0.631 57.034 56.400 0.004 0.000 0.908 116 E CB 0.676 30.345 29.700 -0.052 0.000 0.963 116 E HN 0.276 nan 8.360 nan 0.000 0.431 117 T N 0.088 114.642 114.554 0.001 0.000 2.916 117 T HA 0.215 4.565 4.350 -0.000 0.000 0.305 117 T C 0.805 175.501 174.700 -0.006 0.000 1.119 117 T CA -0.575 61.528 62.100 0.005 0.000 1.008 117 T CB 1.569 70.450 68.868 0.022 0.000 1.129 117 T HN 0.311 nan 8.240 nan 0.000 0.480 118 S N 0.722 116.419 115.700 -0.006 0.000 2.400 118 S HA -0.160 4.310 4.470 -0.000 0.000 0.234 118 S C 0.957 175.554 174.600 -0.005 0.000 1.049 118 S CA 1.562 59.756 58.200 -0.009 0.000 1.039 118 S CB -0.536 62.661 63.200 -0.005 0.000 0.856 118 S HN 0.818 nan 8.310 nan 0.000 0.465 119 E N 0.651 120.854 120.200 0.006 0.000 2.323 119 E HA 0.241 4.591 4.350 -0.000 0.000 0.313 119 E C -0.251 176.360 176.600 0.019 0.000 1.236 119 E CA 0.119 56.528 56.400 0.015 0.000 1.333 119 E CB -0.171 29.543 29.700 0.024 0.000 1.138 119 E HN 0.345 nan 8.360 nan 0.000 0.492 120 L N 1.029 122.252 121.223 -0.001 0.000 4.139 120 L HA -0.059 4.281 4.340 -0.000 0.000 0.423 120 L C 0.562 177.401 176.870 -0.052 0.000 1.195 120 L CA -0.027 54.803 54.840 -0.016 0.000 1.417 120 L CB 0.432 42.469 42.059 -0.037 0.000 1.440 120 L HN 0.157 nan 8.230 nan 0.000 0.581 121 S N -0.436 115.244 115.700 -0.034 0.000 3.797 121 S HA 0.068 4.538 4.470 -0.000 0.000 0.187 121 S C 0.758 175.334 174.600 -0.040 0.000 1.165 121 S CA 0.434 58.609 58.200 -0.041 0.000 1.013 121 S CB -0.102 63.083 63.200 -0.025 0.000 1.456 121 S HN 0.422 nan 8.310 nan 0.000 0.442 122 E N -0.964 119.199 120.200 -0.062 0.000 2.513 122 E HA 0.245 4.595 4.350 -0.000 0.000 0.159 122 E C 1.024 177.571 176.600 -0.089 0.000 0.884 122 E CA 0.609 56.980 56.400 -0.050 0.000 1.351 122 E CB -0.189 29.506 29.700 -0.008 0.000 1.203 122 E HN 0.507 nan 8.360 nan 0.000 0.584 123 A N 1.544 124.250 122.820 -0.189 0.000 1.821 123 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 123 A C 2.004 179.445 177.584 -0.238 0.000 1.216 123 A CA 1.776 53.590 52.037 -0.372 0.000 0.615 123 A CB -0.328 18.281 19.000 -0.651 0.000 0.862 123 A HN 0.132 nan 8.150 nan 0.000 0.450 124 K N -0.361 119.915 120.400 -0.207 0.000 2.015 124 K HA -0.161 4.159 4.320 -0.000 0.000 0.216 124 K C -0.394 176.151 176.600 -0.092 0.000 1.052 124 K CA 2.041 58.248 56.287 -0.133 0.000 0.937 124 K CB -1.422 31.014 32.500 -0.107 0.000 0.719 124 K HN 0.313 nan 8.250 nan 0.000 0.446 125 P HA -0.227 nan 4.420 nan 0.000 0.218 125 P C 1.278 178.548 177.300 -0.050 0.000 1.152 125 P CA 1.092 64.161 63.100 -0.052 0.000 0.857 125 P CB 0.061 31.736 31.700 -0.041 0.000 0.787 126 L N -0.962 120.230 121.223 -0.052 0.000 2.023 126 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 126 L C 2.171 178.999 176.870 -0.070 0.000 1.073 126 L CA 1.648 56.461 54.840 -0.045 0.000 0.745 126 L CB -1.236 40.810 42.059 -0.022 0.000 0.900 126 L HN -0.118 nan 8.230 nan 0.000 0.435 127 I N -0.500 120.021 120.570 -0.083 0.000 2.264 127 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 127 I C 2.610 178.645 176.117 -0.137 0.000 1.111 127 I CA 1.170 62.403 61.300 -0.111 0.000 1.382 127 I CB -0.420 37.519 38.000 -0.101 0.000 1.060 127 I HN 0.306 nan 8.210 nan 0.000 0.418 128 R N 0.671 121.107 120.500 -0.106 0.000 2.062 128 R HA -0.105 4.235 4.340 -0.000 0.000 0.229 128 R C 2.598 178.842 176.300 -0.093 0.000 1.128 128 R CA 1.783 57.821 56.100 -0.103 0.000 0.960 128 R CB -0.591 29.677 30.300 -0.054 0.000 0.855 128 R HN 0.464 nan 8.270 nan 0.000 0.432 129 S N 0.403 116.062 115.700 -0.069 0.000 2.399 129 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 129 S C 1.513 176.075 174.600 -0.064 0.000 1.022 129 S CA 1.279 59.447 58.200 -0.053 0.000 0.983 129 S CB 0.036 63.214 63.200 -0.036 0.000 0.803 129 S HN 0.399 nan 8.310 nan 0.000 0.480 130 E N -0.850 119.298 120.200 -0.087 0.000 2.550 130 E HA 0.260 4.610 4.350 -0.000 0.000 0.206 130 E C 1.431 177.951 176.600 -0.132 0.000 0.845 130 E CA 0.092 56.438 56.400 -0.091 0.000 1.461 130 E CB -0.078 29.583 29.700 -0.065 0.000 1.452 130 E HN 0.312 nan 8.360 nan 0.000 0.780 131 L N 1.501 122.626 121.223 -0.163 0.000 2.217 131 L HA 0.024 4.364 4.340 -0.000 0.000 0.211 131 L C 1.730 178.420 176.870 -0.301 0.000 1.107 131 L CA 1.433 56.149 54.840 -0.206 0.000 0.783 131 L CB -0.141 41.800 42.059 -0.197 0.000 0.919 131 L HN 0.082 nan 8.230 nan 0.000 0.442 132 L N 0.519 121.518 121.223 -0.373 0.000 2.049 132 L HA -0.017 4.323 4.340 -0.000 0.000 0.203 132 L C -0.144 176.494 176.870 -0.387 0.000 1.074 132 L CA 1.005 55.469 54.840 -0.627 0.000 0.749 132 L CB -2.203 39.415 42.059 -0.735 0.000 0.907 132 L HN 0.206 nan 8.230 nan 0.000 0.439 133 P HA -0.199 nan 4.420 nan 0.000 0.218 133 P C 0.932 178.166 177.300 -0.110 0.000 1.146 133 P CA 1.453 64.495 63.100 -0.098 0.000 0.813 133 P CB -0.014 31.649 31.700 -0.062 0.000 0.778 134 K N -0.094 120.208 120.400 -0.164 0.000 2.137 134 K HA 0.091 4.411 4.320 -0.000 0.000 0.202 134 K C 2.400 178.852 176.600 -0.247 0.000 1.052 134 K CA 0.660 56.852 56.287 -0.160 0.000 0.961 134 K CB -1.188 31.225 32.500 -0.145 0.000 0.741 134 K HN 0.277 nan 8.250 nan 0.000 0.452 135 L N 0.647 121.653 121.223 -0.362 0.000 2.083 135 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 135 L C 2.594 179.014 176.870 -0.749 0.000 1.083 135 L CA 1.169 55.629 54.840 -0.635 0.000 0.752 135 L CB -0.437 41.260 42.059 -0.604 0.000 0.899 135 L HN 0.145 nan 8.230 nan 0.000 0.433 136 R N 0.164 120.477 120.500 -0.311 0.000 2.083 136 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 136 R C 2.380 178.654 176.300 -0.042 0.000 1.137 136 R CA 1.745 57.800 56.100 -0.075 0.000 0.951 136 R CB -0.381 30.013 30.300 0.156 0.000 0.851 136 R HN 0.549 nan 8.270 nan 0.000 0.434 137 Q N 0.381 120.148 119.800 -0.055 0.000 2.061 137 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 137 Q C 2.247 178.254 176.000 0.012 0.000 0.984 137 Q CA 1.581 57.390 55.803 0.009 0.000 0.846 137 Q CB -0.328 28.401 28.738 -0.015 0.000 0.902 137 Q HN 0.378 nan 8.270 nan 0.000 0.421 138 I N 0.335 120.841 120.570 -0.108 0.000 2.069 138 I HA -0.290 3.880 4.170 -0.000 0.000 0.237 138 I C 2.126 178.351 176.117 0.179 0.000 1.053 138 I CA 1.338 62.610 61.300 -0.048 0.000 1.311 138 I CB -0.636 37.236 38.000 -0.215 0.000 1.030 138 I HN 0.095 nan 8.210 nan 0.000 0.398 139 F N 1.110 121.137 119.950 0.128 0.000 2.120 139 F HA -0.248 4.279 4.527 0.000 0.000 0.300 139 F C 2.730 178.752 175.800 0.370 0.000 1.095 139 F CA 1.180 59.288 58.000 0.180 0.000 1.249 139 F CB -1.351 37.351 39.000 -0.497 0.000 0.995 139 F HN 0.193 nan 8.300 nan 0.000 0.480 140 Q N -0.165 119.920 119.800 0.475 0.000 2.368 140 Q HA -0.218 4.122 4.340 -0.000 0.000 0.210 140 Q C 2.048 178.269 176.000 0.369 0.000 0.982 140 Q CA 1.233 57.309 55.803 0.455 0.000 0.884 140 Q CB -0.281 28.661 28.738 0.341 0.000 0.933 140 Q HN 0.476 nan 8.270 nan 0.000 0.460 141 Q N -0.789 119.226 119.800 0.358 0.000 2.373 141 Q HA -0.012 4.328 4.340 -0.000 0.000 0.210 141 Q C 1.419 177.615 176.000 0.328 0.000 0.913 141 Q CA 0.208 56.188 55.803 0.294 0.000 0.911 141 Q CB -0.259 28.626 28.738 0.246 0.000 1.040 141 Q HN 0.254 nan 8.270 nan 0.000 0.521 142 F N 0.208 120.349 119.950 0.318 0.000 2.287 142 F HA -0.071 4.456 4.527 0.000 0.000 0.301 142 F C 1.559 177.398 175.800 0.064 0.000 1.069 142 F CA 1.794 59.912 58.000 0.196 0.000 1.372 142 F CB -0.477 38.766 39.000 0.407 0.000 1.056 142 F HN 0.147 nan 8.300 nan 0.000 0.523 143 G N 0.300 109.157 108.800 0.094 0.000 2.434 143 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.214 143 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.214 143 G C 1.742 176.601 174.900 -0.068 0.000 1.202 143 G CA 0.816 45.947 45.100 0.051 0.000 0.788 143 G HN 0.373 nan 8.290 nan 0.000 0.539 144 K N 0.367 120.774 120.400 0.010 0.000 2.025 144 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 144 K C 2.140 178.691 176.600 -0.082 0.000 1.049 144 K CA 1.314 57.593 56.287 -0.014 0.000 0.933 144 K CB -0.218 32.304 32.500 0.037 0.000 0.714 144 K HN 0.075 nan 8.250 nan 0.000 0.438 145 D N 0.734 121.085 120.400 -0.081 0.000 2.265 145 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 145 D C 1.497 177.691 176.300 -0.176 0.000 0.977 145 D CA 0.731 54.679 54.000 -0.087 0.000 0.871 145 D CB 0.068 40.813 40.800 -0.093 0.000 0.925 145 D HN 0.030 nan 8.370 nan 0.000 0.485 146 L N -0.613 120.389 121.223 -0.367 0.000 2.408 146 L HA 0.192 4.532 4.340 -0.000 0.000 0.215 146 L C 1.606 178.258 176.870 -0.365 0.000 1.081 146 L CA 0.851 55.363 54.840 -0.547 0.000 0.840 146 L CB -0.057 41.531 42.059 -0.786 0.000 1.002 146 L HN -0.001 nan 8.230 nan 0.000 0.468 147 L N 0.059 121.142 121.223 -0.233 0.000 2.023 147 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 147 L C 1.509 178.293 176.870 -0.145 0.000 1.073 147 L CA 0.889 55.647 54.840 -0.137 0.000 0.745 147 L CB -0.551 41.465 42.059 -0.072 0.000 0.900 147 L HN 0.275 nan 8.230 nan 0.000 0.435 148 A N -0.693 122.043 122.820 -0.140 0.000 3.077 148 A HA 0.325 4.645 4.320 -0.000 0.000 0.255 148 A C 0.450 177.917 177.584 -0.194 0.000 1.728 148 A CA 0.360 52.320 52.037 -0.129 0.000 1.383 148 A CB -0.552 18.401 19.000 -0.077 0.000 1.097 148 A HN 0.416 nan 8.150 nan 0.000 0.634 149 T N -1.473 112.898 114.554 -0.306 0.000 4.092 149 T HA 0.119 4.469 4.350 -0.000 0.000 0.304 149 T C 0.471 174.628 174.700 -0.905 0.000 0.902 149 T CA 0.054 61.824 62.100 -0.550 0.000 0.772 149 T CB -0.155 68.290 68.868 -0.705 0.000 1.138 149 T HN 0.689 nan 8.240 nan 0.000 0.781 150 H N -1.316 117.608 119.070 -0.243 0.000 3.337 150 H HA 0.258 4.814 4.556 -0.000 0.000 0.223 150 H C 1.851 177.132 175.328 -0.078 0.000 1.033 150 H CA 0.652 56.605 56.048 -0.158 0.000 1.027 150 H CB 0.140 29.756 29.762 -0.245 0.000 1.113 150 H HN 0.304 nan 8.280 nan 0.000 0.709 151 G N 0.805 109.585 108.800 -0.033 0.000 2.497 151 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.210 151 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.210 151 G C 0.777 175.590 174.900 -0.146 0.000 1.177 151 G CA -0.092 44.953 45.100 -0.093 0.000 0.822 151 G HN 0.275 nan 8.290 nan 0.000 0.550 152 N N 1.962 120.594 118.700 -0.113 0.000 2.257 152 N HA 0.239 4.979 4.740 -0.000 0.000 0.289 152 N C -0.079 175.363 175.510 -0.113 0.000 1.348 152 N CA 0.446 53.432 53.050 -0.106 0.000 1.054 152 N CB -0.339 38.102 38.487 -0.078 0.000 1.478 152 N HN 0.454 nan 8.380 nan 0.000 0.486 153 D N 1.392 121.674 120.400 -0.197 0.000 2.654 153 D HA 0.935 5.575 4.640 -0.000 0.000 0.255 153 D C 0.255 176.450 176.300 -0.174 0.000 1.101 153 D CA 0.228 54.088 54.000 -0.232 0.000 1.116 153 D CB 1.197 41.582 40.800 -0.692 0.000 1.348 153 D HN 0.514 nan 8.370 nan 0.000 0.609 154 I N 0.000 120.487 120.570 -0.138 0.000 2.984 154 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 154 I CA 0.000 nan 61.300 nan 0.000 1.566 154 I CB 0.000 nan 38.000 nan 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494