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 3ghg_1_J DATA FIRST_RESID 27 DATA SEQUENCE ACKDSDWPFC SDEDWNYKCP SGCRMKGLID EVNQDFTNRI NKLKNSLFEY DATA SEQUENCE QKNNKDSHSL TTNIMEILRG DFSSANNRDN TYNRVSEDLR SRIEVLKRKV DATA SEQUENCE IEKVQHIQLL QKNVRAQLVD MKRLEVDIDI KIRSCRGSCS RALAREVDLK DATA SEQUENCE DYEDQQKQLE QVIAKDLLPS RDRQHLPLIK MKPVPD 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.603 177.584 0.032 0.000 1.274 27 A CA 0.000 52.049 52.037 0.020 0.000 0.836 27 A CB 0.000 19.011 19.000 0.018 0.000 0.831 28 C N -0.275 119.047 119.300 0.036 0.000 2.906 28 C HA 0.539 4.999 4.460 -0.000 0.000 0.274 28 C C 0.700 175.730 174.990 0.067 0.000 1.257 28 C CA 0.157 59.206 59.018 0.052 0.000 1.695 28 C CB -1.447 26.316 27.740 0.038 0.000 1.958 28 C HN 0.671 nan 8.230 nan 0.000 0.619 29 K N 2.365 122.799 120.400 0.056 0.000 2.265 29 K HA 0.399 4.719 4.320 -0.000 0.000 0.242 29 K C -1.280 175.364 176.600 0.072 0.000 1.137 29 K CA 0.191 56.515 56.287 0.062 0.000 1.082 29 K CB -0.587 31.938 32.500 0.041 0.000 1.731 29 K HN 0.550 nan 8.250 nan 0.000 0.392 30 D N 0.067 120.537 120.400 0.116 0.000 2.629 30 D HA 0.191 4.831 4.640 -0.000 0.000 0.250 30 D C -1.151 175.248 176.300 0.164 0.000 1.126 30 D CA -0.323 53.731 54.000 0.091 0.000 0.852 30 D CB 1.565 42.392 40.800 0.044 0.000 1.335 30 D HN 0.105 nan 8.370 nan 0.000 0.518 31 S N 2.978 118.720 115.700 0.070 0.000 2.514 31 S HA 0.173 4.643 4.470 -0.000 0.000 0.179 31 S C 0.062 174.607 174.600 -0.091 0.000 1.409 31 S CA -0.633 57.632 58.200 0.107 0.000 1.138 31 S CB -0.045 63.198 63.200 0.072 0.000 1.217 31 S HN 0.364 nan 8.310 nan 0.000 0.493 32 D N 1.388 121.545 120.400 -0.404 0.000 2.312 32 D HA 0.040 4.680 4.640 -0.000 0.000 0.211 32 D C 0.181 176.263 176.300 -0.363 0.000 0.964 32 D CA 0.531 54.241 54.000 -0.484 0.000 0.877 32 D CB 0.152 40.508 40.800 -0.741 0.000 0.924 32 D HN 0.614 nan 8.370 nan 0.000 0.515 33 W N 1.552 122.783 121.300 -0.114 0.000 2.183 33 W HA 0.392 5.052 4.660 -0.000 0.000 0.348 33 W C -1.415 174.981 176.519 -0.204 0.000 1.257 33 W CA -1.714 55.558 57.345 -0.121 0.000 1.324 33 W CB -0.990 28.408 29.460 -0.102 0.000 1.144 33 W HN -0.212 nan 8.180 nan 0.000 0.622 34 P HA 0.232 nan 4.420 nan 0.000 0.302 34 P C -1.285 175.904 177.300 -0.185 0.000 1.301 34 P CA -0.379 62.705 63.100 -0.027 0.000 0.745 34 P CB 0.373 32.134 31.700 0.101 0.000 1.331 35 F N -1.005 119.002 119.950 0.095 0.000 2.427 35 F HA 0.285 4.812 4.527 -0.000 0.000 0.346 35 F C 0.381 176.226 175.800 0.074 0.000 1.120 35 F CA -0.540 57.507 58.000 0.079 0.000 1.033 35 F CB 0.405 39.442 39.000 0.061 0.000 1.126 35 F HN 0.154 nan 8.300 nan 0.000 0.462 36 C N 1.935 121.368 119.300 0.222 0.000 2.689 36 C HA 0.418 4.878 4.460 -0.000 0.000 0.409 36 C C 1.224 176.309 174.990 0.158 0.000 1.293 36 C CA -0.491 58.626 59.018 0.164 0.000 2.136 36 C CB 0.118 27.946 27.740 0.147 0.000 2.719 36 C HN 1.017 nan 8.230 nan 0.000 0.644 37 S N 1.194 116.976 115.700 0.135 0.000 3.006 37 S HA 0.300 4.770 4.470 -0.000 0.000 0.225 37 S C 0.727 175.384 174.600 0.095 0.000 1.097 37 S CA 0.594 58.858 58.200 0.106 0.000 1.260 37 S CB 0.003 63.262 63.200 0.098 0.000 1.085 37 S HN 0.822 nan 8.310 nan 0.000 0.568 38 D N -0.034 120.411 120.400 0.075 0.000 2.490 38 D HA 0.015 4.655 4.640 -0.000 0.000 0.244 38 D C 1.650 177.994 176.300 0.074 0.000 0.979 38 D CA 0.510 54.543 54.000 0.055 0.000 0.924 38 D CB -0.453 40.358 40.800 0.018 0.000 1.075 38 D HN 0.596 nan 8.370 nan 0.000 0.488 39 E N 0.554 120.791 120.200 0.062 0.000 2.481 39 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 39 E C 0.499 177.134 176.600 0.058 0.000 1.047 39 E CA 0.465 56.870 56.400 0.008 0.000 0.867 39 E CB -0.109 29.622 29.700 0.052 0.000 0.858 39 E HN 0.252 nan 8.360 nan 0.000 0.513 40 D N 0.519 121.004 120.400 0.141 0.000 2.264 40 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 40 D C -0.136 176.245 176.300 0.135 0.000 0.966 40 D CA 0.540 54.638 54.000 0.163 0.000 0.864 40 D CB -0.166 40.720 40.800 0.142 0.000 0.933 40 D HN 0.210 nan 8.370 nan 0.000 0.499 41 W N 0.718 121.996 121.300 -0.037 0.000 2.251 41 W HA 0.188 4.848 4.660 0.000 0.000 0.329 41 W C 1.297 177.722 176.519 -0.156 0.000 1.234 41 W CA 0.056 57.362 57.345 -0.065 0.000 1.228 41 W CB 0.639 30.066 29.460 -0.055 0.000 1.135 41 W HN -0.073 nan 8.180 nan 0.000 0.576 42 N N 0.963 119.557 118.700 -0.177 0.000 2.946 42 N HA -0.338 4.402 4.740 -0.000 0.000 0.207 42 N C 0.308 175.703 175.510 -0.192 0.000 0.906 42 N CA 2.437 55.361 53.050 -0.210 0.000 1.035 42 N CB -1.611 36.782 38.487 -0.157 0.000 0.998 42 N HN 0.696 nan 8.380 nan 0.000 0.595 43 Y N -1.198 119.053 120.300 -0.081 0.000 2.576 43 Y HA 0.342 4.892 4.550 -0.000 0.000 0.282 43 Y C 0.488 176.315 175.900 -0.123 0.000 1.139 43 Y CA -0.295 57.759 58.100 -0.076 0.000 1.265 43 Y CB 0.314 38.760 38.460 -0.024 0.000 1.376 43 Y HN -0.219 nan 8.280 nan 0.000 0.511 44 K N 0.747 121.158 120.400 0.019 0.000 2.183 44 K HA 0.387 4.707 4.320 -0.000 0.000 0.274 44 K C -1.318 175.120 176.600 -0.271 0.000 1.009 44 K CA -0.077 56.153 56.287 -0.095 0.000 0.888 44 K CB 1.227 33.694 32.500 -0.054 0.000 1.078 44 K HN 0.086 nan 8.250 nan 0.000 0.459 45 C N 2.762 121.891 119.300 -0.286 0.000 2.971 45 C HA 0.645 5.105 4.460 -0.000 0.000 0.310 45 C C -2.067 172.778 174.990 -0.242 0.000 1.285 45 C CA -1.498 57.283 59.018 -0.395 0.000 1.593 45 C CB 1.042 28.520 27.740 -0.435 0.000 2.076 45 C HN 0.777 nan 8.230 nan 0.000 0.472 46 P HA 0.315 nan 4.420 nan 0.000 0.276 46 P C -0.314 176.922 177.300 -0.107 0.000 1.252 46 P CA 0.081 63.108 63.100 -0.123 0.000 0.802 46 P CB 0.469 32.132 31.700 -0.062 0.000 1.035 47 S N -0.702 114.944 115.700 -0.090 0.000 2.558 47 S HA 0.131 4.601 4.470 -0.000 0.000 0.288 47 S C 1.580 176.149 174.600 -0.052 0.000 1.318 47 S CA -0.019 58.138 58.200 -0.071 0.000 1.056 47 S CB 0.285 63.447 63.200 -0.062 0.000 0.853 47 S HN 0.688 nan 8.310 nan 0.000 0.505 48 G N 0.794 109.567 108.800 -0.045 0.000 2.470 48 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.220 48 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.220 48 G C 1.253 176.140 174.900 -0.021 0.000 1.121 48 G CA 0.725 45.806 45.100 -0.031 0.000 0.766 48 G HN 0.846 nan 8.290 nan 0.000 0.553 49 C N -0.496 118.791 119.300 -0.022 0.000 2.446 49 C HA 0.079 4.539 4.460 -0.000 0.000 0.277 49 C C 2.777 177.760 174.990 -0.011 0.000 1.275 49 C CA 0.820 59.829 59.018 -0.015 0.000 1.727 49 C CB -0.759 26.972 27.740 -0.015 0.000 2.010 49 C HN 0.547 nan 8.230 nan 0.000 0.486 50 R N 0.275 120.766 120.500 -0.015 0.000 2.062 50 R HA -0.097 4.243 4.340 -0.000 0.000 0.231 50 R C 2.375 178.674 176.300 -0.000 0.000 1.136 50 R CA 1.498 57.593 56.100 -0.008 0.000 0.948 50 R CB -0.276 30.017 30.300 -0.012 0.000 0.845 50 R HN 0.316 nan 8.270 nan 0.000 0.430 51 M N 0.892 120.492 119.600 -0.001 0.000 2.089 51 M HA -0.235 4.245 4.480 -0.000 0.000 0.257 51 M C 2.197 178.504 176.300 0.012 0.000 1.071 51 M CA 1.764 57.071 55.300 0.010 0.000 1.096 51 M CB -0.927 31.675 32.600 0.004 0.000 1.330 51 M HN -0.003 nan 8.290 nan 0.000 0.403 52 K N 0.267 120.670 120.400 0.005 0.000 2.063 52 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 52 K C 1.942 178.545 176.600 0.005 0.000 1.048 52 K CA 1.883 58.174 56.287 0.006 0.000 0.928 52 K CB -1.064 31.437 32.500 0.001 0.000 0.713 52 K HN 0.390 nan 8.250 nan 0.000 0.442 53 G N 0.158 108.959 108.800 0.001 0.000 2.479 53 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.220 53 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.220 53 G C 1.318 176.216 174.900 -0.002 0.000 1.115 53 G CA 1.088 46.187 45.100 -0.002 0.000 0.757 53 G HN 0.316 nan 8.290 nan 0.000 0.560 54 L N -0.785 120.440 121.223 0.004 0.000 2.388 54 L HA 0.284 4.623 4.340 -0.000 0.000 0.209 54 L C 2.633 179.509 176.870 0.010 0.000 1.061 54 L CA -0.076 54.766 54.840 0.004 0.000 0.834 54 L CB -0.268 41.801 42.059 0.016 0.000 1.029 54 L HN 0.093 nan 8.230 nan 0.000 0.473 55 I N 1.655 122.239 120.570 0.023 0.000 2.091 55 I HA -0.347 3.822 4.170 -0.000 0.000 0.239 55 I C 2.360 178.497 176.117 0.032 0.000 1.061 55 I CA 2.098 63.421 61.300 0.038 0.000 1.317 55 I CB -0.368 37.653 38.000 0.036 0.000 1.031 55 I HN 0.453 nan 8.210 nan 0.000 0.401 56 D N 0.353 120.763 120.400 0.018 0.000 2.219 56 D HA -0.253 4.387 4.640 -0.000 0.000 0.205 56 D C 1.827 178.122 176.300 -0.007 0.000 0.970 56 D CA 1.203 55.211 54.000 0.013 0.000 0.851 56 D CB -0.617 40.188 40.800 0.009 0.000 0.943 56 D HN 0.523 nan 8.370 nan 0.000 0.488 57 E N 0.466 120.652 120.200 -0.023 0.000 2.031 57 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 57 E C 2.121 178.654 176.600 -0.113 0.000 0.994 57 E CA 0.912 57.279 56.400 -0.055 0.000 0.800 57 E CB -0.049 29.622 29.700 -0.049 0.000 0.752 57 E HN 0.125 nan 8.360 nan 0.000 0.447 58 V N 1.881 121.728 119.914 -0.111 0.000 2.407 58 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 58 V C 1.968 177.914 176.094 -0.247 0.000 1.055 58 V CA 1.910 64.060 62.300 -0.250 0.000 1.049 58 V CB -0.516 31.274 31.823 -0.055 0.000 0.662 58 V HN 0.338 nan 8.190 nan 0.000 0.455 59 N N -0.486 118.229 118.700 0.026 0.000 2.166 59 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 59 N C 1.845 177.388 175.510 0.054 0.000 1.019 59 N CA 1.221 54.354 53.050 0.138 0.000 0.856 59 N CB -0.299 38.255 38.487 0.111 0.000 0.993 59 N HN 0.494 nan 8.380 nan 0.000 0.426 60 Q N 1.506 121.292 119.800 -0.023 0.000 1.993 60 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 60 Q C 0.849 176.798 176.000 -0.085 0.000 0.984 60 Q CA 1.450 57.232 55.803 -0.035 0.000 0.837 60 Q CB -0.325 28.389 28.738 -0.041 0.000 0.902 60 Q HN 0.226 nan 8.270 nan 0.000 0.423 61 D N -0.358 119.910 120.400 -0.220 0.000 2.191 61 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 61 D C 1.753 177.887 176.300 -0.277 0.000 1.003 61 D CA 1.274 55.074 54.000 -0.333 0.000 0.867 61 D CB -0.475 39.968 40.800 -0.595 0.000 0.926 61 D HN 0.341 nan 8.370 nan 0.000 0.450 62 F N 0.098 120.052 119.950 0.006 0.000 2.416 62 F HA -0.017 4.510 4.527 -0.000 0.000 0.296 62 F C 2.512 178.317 175.800 0.008 0.000 1.099 62 F CA 0.949 58.953 58.000 0.006 0.000 1.427 62 F CB -0.161 38.842 39.000 0.006 0.000 1.079 62 F HN -0.046 nan 8.300 nan 0.000 0.536 63 T N -2.477 112.169 114.554 0.153 0.000 3.067 63 T HA -0.051 4.299 4.350 -0.000 0.000 0.257 63 T C 1.592 176.330 174.700 0.063 0.000 1.105 63 T CA 0.595 62.755 62.100 0.101 0.000 1.104 63 T CB -0.444 68.473 68.868 0.081 0.000 0.925 63 T HN 0.226 nan 8.240 nan 0.000 0.498 64 N N 2.124 120.848 118.700 0.039 0.000 2.173 64 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 64 N C 2.065 177.592 175.510 0.028 0.000 1.025 64 N CA 0.716 53.780 53.050 0.023 0.000 0.852 64 N CB -0.504 37.982 38.487 -0.001 0.000 0.998 64 N HN 0.352 nan 8.380 nan 0.000 0.427 65 R N 0.334 120.854 120.500 0.034 0.000 2.096 65 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 65 R C 2.142 178.471 176.300 0.047 0.000 1.127 65 R CA 0.921 57.047 56.100 0.042 0.000 0.968 65 R CB -0.277 30.065 30.300 0.069 0.000 0.861 65 R HN 0.191 nan 8.270 nan 0.000 0.440 66 I N 1.446 122.057 120.570 0.069 0.000 2.202 66 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 66 I C 1.515 177.650 176.117 0.030 0.000 1.091 66 I CA 1.674 63.007 61.300 0.054 0.000 1.368 66 I CB -0.296 37.749 38.000 0.075 0.000 1.058 66 I HN 0.244 nan 8.210 nan 0.000 0.410 67 N N 0.170 118.897 118.700 0.045 0.000 2.244 67 N HA -0.221 4.519 4.740 -0.000 0.000 0.183 67 N C 1.897 177.420 175.510 0.022 0.000 1.016 67 N CA 0.938 54.022 53.050 0.056 0.000 0.866 67 N CB -0.130 38.398 38.487 0.069 0.000 0.980 67 N HN 0.419 nan 8.380 nan 0.000 0.430 68 K N 1.924 122.326 120.400 0.003 0.000 2.025 68 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 68 K C 2.178 178.729 176.600 -0.081 0.000 1.049 68 K CA 0.797 57.069 56.287 -0.025 0.000 0.933 68 K CB -0.239 32.255 32.500 -0.009 0.000 0.714 68 K HN 0.090 nan 8.250 nan 0.000 0.438 69 L N 1.771 122.953 121.223 -0.068 0.000 2.042 69 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 69 L C 1.788 178.518 176.870 -0.234 0.000 1.076 69 L CA 1.962 56.745 54.840 -0.094 0.000 0.749 69 L CB -0.872 41.163 42.059 -0.041 0.000 0.893 69 L HN 0.217 nan 8.230 nan 0.000 0.432 70 K N 0.339 120.566 120.400 -0.289 0.000 2.002 70 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 70 K C 1.997 177.555 176.600 -1.737 0.000 1.048 70 K CA 1.481 57.378 56.287 -0.650 0.000 0.930 70 K CB -0.592 31.831 32.500 -0.128 0.000 0.714 70 K HN 0.515 nan 8.250 nan 0.000 0.438 71 N N 1.411 119.553 118.700 -0.930 0.000 2.049 71 N HA -0.227 4.513 4.740 -0.000 0.000 0.198 71 N C 1.506 176.721 175.510 -0.491 0.000 1.030 71 N CA 2.423 55.168 53.050 -0.509 0.000 0.870 71 N CB -0.226 38.235 38.487 -0.044 0.000 1.045 71 N HN 0.042 nan 8.380 nan 0.000 0.434 72 S N 1.862 117.336 115.700 -0.377 0.000 2.356 72 S HA -0.073 4.397 4.470 -0.000 0.000 0.223 72 S C 1.937 176.362 174.600 -0.291 0.000 1.032 72 S CA 0.892 58.915 58.200 -0.295 0.000 1.005 72 S CB -0.549 62.590 63.200 -0.102 0.000 0.867 72 S HN 0.442 nan 8.310 nan 0.000 0.449 73 L N 1.689 122.761 121.223 -0.251 0.000 2.013 73 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 73 L C 1.902 178.754 176.870 -0.029 0.000 1.073 73 L CA 2.194 56.990 54.840 -0.073 0.000 0.753 73 L CB -1.477 40.489 42.059 -0.154 0.000 0.890 73 L HN 0.249 nan 8.230 nan 0.000 0.432 74 F N 0.939 120.902 119.950 0.021 0.000 2.161 74 F HA -0.135 4.392 4.527 -0.000 0.000 0.300 74 F C 2.570 178.351 175.800 -0.031 0.000 1.089 74 F CA 0.953 58.954 58.000 0.001 0.000 1.282 74 F CB -1.180 37.812 39.000 -0.012 0.000 1.010 74 F HN 0.172 nan 8.300 nan 0.000 0.485 75 E N -0.866 119.337 120.200 0.005 0.000 2.347 75 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 75 E C 1.826 178.317 176.600 -0.182 0.000 1.008 75 E CA 0.838 57.160 56.400 -0.129 0.000 0.852 75 E CB -0.416 29.116 29.700 -0.281 0.000 0.783 75 E HN 0.485 nan 8.360 nan 0.000 0.505 76 Y N 0.758 121.072 120.300 0.023 0.000 2.476 76 Y HA 0.083 4.633 4.550 -0.000 0.000 0.283 76 Y C 2.348 178.266 175.900 0.030 0.000 1.109 76 Y CA 0.431 58.540 58.100 0.016 0.000 1.246 76 Y CB 0.007 38.464 38.460 -0.005 0.000 1.068 76 Y HN 0.008 nan 8.280 nan 0.000 0.552 77 Q N 0.643 120.554 119.800 0.186 0.000 2.172 77 Q HA -0.170 4.170 4.340 -0.000 0.000 0.200 77 Q C 2.046 178.105 176.000 0.098 0.000 0.964 77 Q CA 1.523 57.405 55.803 0.131 0.000 0.855 77 Q CB -0.062 28.755 28.738 0.132 0.000 0.918 77 Q HN 0.573 nan 8.270 nan 0.000 0.444 78 K N 0.223 120.677 120.400 0.091 0.000 2.063 78 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 78 K C 1.293 177.931 176.600 0.064 0.000 1.048 78 K CA 1.879 58.205 56.287 0.064 0.000 0.928 78 K CB -0.231 32.298 32.500 0.049 0.000 0.713 78 K HN 0.021 nan 8.250 nan 0.000 0.442 79 N N 0.852 119.597 118.700 0.076 0.000 2.494 79 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 79 N C 1.332 176.893 175.510 0.086 0.000 1.076 79 N CA 0.591 53.688 53.050 0.079 0.000 0.908 79 N CB -0.133 38.409 38.487 0.091 0.000 0.967 79 N HN 0.369 nan 8.380 nan 0.000 0.449 80 N N 1.549 120.302 118.700 0.088 0.000 2.084 80 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 80 N C 1.217 176.782 175.510 0.092 0.000 1.030 80 N CA 1.211 54.309 53.050 0.078 0.000 0.849 80 N CB 0.102 38.623 38.487 0.056 0.000 1.012 80 N HN 0.051 nan 8.380 nan 0.000 0.423 81 K N 0.694 121.141 120.400 0.078 0.000 2.057 81 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 81 K C 1.463 178.125 176.600 0.103 0.000 1.049 81 K CA 1.256 57.598 56.287 0.091 0.000 0.931 81 K CB -0.380 32.157 32.500 0.062 0.000 0.714 81 K HN 0.388 nan 8.250 nan 0.000 0.440 82 D N 0.488 120.934 120.400 0.076 0.000 2.117 82 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 82 D C 2.027 178.363 176.300 0.060 0.000 0.982 82 D CA 1.557 55.592 54.000 0.059 0.000 0.828 82 D CB -0.390 40.438 40.800 0.047 0.000 0.967 82 D HN 0.191 nan 8.370 nan 0.000 0.464 83 S N 0.112 115.856 115.700 0.073 0.000 2.368 83 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 83 S C 1.984 176.629 174.600 0.075 0.000 1.029 83 S CA 1.249 59.489 58.200 0.066 0.000 0.988 83 S CB -0.702 62.540 63.200 0.071 0.000 0.838 83 S HN 0.290 nan 8.310 nan 0.000 0.462 84 H N 2.669 121.750 119.070 0.018 0.000 2.387 84 H HA -0.055 4.501 4.556 -0.000 0.000 0.299 84 H C 2.324 177.659 175.328 0.012 0.000 1.090 84 H CA 1.995 58.051 56.048 0.014 0.000 1.332 84 H CB -0.564 29.207 29.762 0.015 0.000 1.386 84 H HN 0.584 nan 8.280 nan 0.000 0.516 85 S N -0.167 115.532 115.700 -0.003 0.000 2.370 85 S HA -0.174 4.295 4.470 -0.000 0.000 0.226 85 S C 2.258 176.811 174.600 -0.079 0.000 1.033 85 S CA 1.521 59.690 58.200 -0.051 0.000 1.011 85 S CB -0.759 62.450 63.200 0.015 0.000 0.852 85 S HN 0.474 nan 8.310 nan 0.000 0.457 86 L N 1.046 122.243 121.223 -0.044 0.000 2.056 86 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 86 L C 3.005 179.840 176.870 -0.059 0.000 1.078 86 L CA 1.623 56.441 54.840 -0.036 0.000 0.749 86 L CB -1.144 40.909 42.059 -0.010 0.000 0.901 86 L HN 0.392 nan 8.230 nan 0.000 0.433 87 T N -1.594 112.910 114.554 -0.082 0.000 2.857 87 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 87 T C 1.873 176.494 174.700 -0.131 0.000 1.048 87 T CA 1.640 63.688 62.100 -0.087 0.000 1.139 87 T CB -0.217 68.612 68.868 -0.064 0.000 0.874 87 T HN 0.309 nan 8.240 nan 0.000 0.455 88 T N 2.416 116.829 114.554 -0.235 0.000 2.833 88 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 88 T C 1.993 176.628 174.700 -0.107 0.000 1.054 88 T CA 0.833 62.806 62.100 -0.212 0.000 1.135 88 T CB -0.265 68.415 68.868 -0.314 0.000 0.869 88 T HN 0.272 nan 8.240 nan 0.000 0.466 89 N N 1.547 120.195 118.700 -0.086 0.000 2.171 89 N HA 0.026 4.766 4.740 -0.000 0.000 0.184 89 N C 1.872 177.365 175.510 -0.029 0.000 1.021 89 N CA 0.849 53.872 53.050 -0.045 0.000 0.854 89 N CB -0.295 38.172 38.487 -0.033 0.000 0.994 89 N HN 0.595 nan 8.380 nan 0.000 0.426 90 I N -2.285 118.267 120.570 -0.031 0.000 3.251 90 I HA 0.127 4.297 4.170 -0.000 0.000 0.277 90 I C 1.876 177.981 176.117 -0.020 0.000 1.268 90 I CA 0.552 61.842 61.300 -0.016 0.000 1.449 90 I CB -0.185 37.808 38.000 -0.012 0.000 1.083 90 I HN -0.032 nan 8.210 nan 0.000 0.464 91 M N 1.898 121.477 119.600 -0.036 0.000 2.447 91 M HA -0.082 4.397 4.480 -0.000 0.000 0.264 91 M C 1.899 178.186 176.300 -0.023 0.000 1.095 91 M CA 1.652 56.931 55.300 -0.035 0.000 1.125 91 M CB 0.103 32.675 32.600 -0.046 0.000 1.389 91 M HN 0.435 nan 8.290 nan 0.000 0.459 92 E N 0.352 120.541 120.200 -0.018 0.000 2.244 92 E HA -0.041 4.309 4.350 -0.000 0.000 0.196 92 E C 1.593 178.200 176.600 0.012 0.000 0.939 92 E CA 0.849 57.246 56.400 -0.005 0.000 0.884 92 E CB -0.960 28.733 29.700 -0.011 0.000 0.850 92 E HN 0.630 nan 8.360 nan 0.000 0.481 93 I N -0.420 120.157 120.570 0.012 0.000 2.439 93 I HA -0.035 4.135 4.170 -0.000 0.000 0.251 93 I C 2.017 178.163 176.117 0.048 0.000 1.139 93 I CA 1.166 62.480 61.300 0.024 0.000 1.438 93 I CB -0.280 37.730 38.000 0.017 0.000 1.085 93 I HN 0.053 nan 8.210 nan 0.000 0.427 94 L N 0.365 121.622 121.223 0.056 0.000 2.095 94 L HA 0.016 4.356 4.340 -0.000 0.000 0.204 94 L C 2.892 179.858 176.870 0.160 0.000 1.080 94 L CA 1.325 56.231 54.840 0.111 0.000 0.759 94 L CB -0.629 41.480 42.059 0.083 0.000 0.914 94 L HN 0.261 nan 8.230 nan 0.000 0.439 95 R N 0.819 121.367 120.500 0.079 0.000 2.096 95 R HA -0.163 4.177 4.340 -0.000 0.000 0.240 95 R C 2.232 178.601 176.300 0.116 0.000 1.139 95 R CA 1.789 57.935 56.100 0.077 0.000 0.952 95 R CB -0.680 29.633 30.300 0.022 0.000 0.854 95 R HN 0.324 nan 8.270 nan 0.000 0.436 96 G N 0.198 109.046 108.800 0.080 0.000 2.475 96 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.220 96 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.220 96 G C 1.164 176.109 174.900 0.075 0.000 1.125 96 G CA 1.075 46.215 45.100 0.066 0.000 0.755 96 G HN 0.431 nan 8.290 nan 0.000 0.565 97 D N -0.442 120.019 120.400 0.102 0.000 2.149 97 D HA -0.018 4.622 4.640 -0.000 0.000 0.201 97 D C 2.048 178.366 176.300 0.030 0.000 0.972 97 D CA 0.273 54.308 54.000 0.058 0.000 0.835 97 D CB -0.173 40.662 40.800 0.058 0.000 0.966 97 D HN 0.266 nan 8.370 nan 0.000 0.476 98 F N 0.751 120.701 119.950 0.001 0.000 2.163 98 F HA -0.059 4.468 4.527 -0.000 0.000 0.297 98 F C 2.775 178.578 175.800 0.004 0.000 1.094 98 F CA 0.860 58.861 58.000 0.002 0.000 1.290 98 F CB -0.262 38.738 39.000 0.000 0.000 1.017 98 F HN -0.104 nan 8.300 nan 0.000 0.483 99 S N -0.574 115.233 115.700 0.179 0.000 2.368 99 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 99 S C 2.237 176.868 174.600 0.052 0.000 1.030 99 S CA 1.467 59.727 58.200 0.099 0.000 0.999 99 S CB -0.584 62.661 63.200 0.076 0.000 0.844 99 S HN 0.283 nan 8.310 nan 0.000 0.459 100 S N 2.062 117.783 115.700 0.034 0.000 2.353 100 S HA -0.088 4.382 4.470 -0.000 0.000 0.222 100 S C 2.347 176.938 174.600 -0.015 0.000 1.035 100 S CA 1.094 59.299 58.200 0.008 0.000 1.025 100 S CB -0.688 62.512 63.200 0.000 0.000 0.902 100 S HN 0.630 nan 8.310 nan 0.000 0.440 101 A N 2.397 125.180 122.820 -0.061 0.000 1.908 101 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 101 A C 1.963 179.517 177.584 -0.050 0.000 1.181 101 A CA 1.819 53.794 52.037 -0.103 0.000 0.627 101 A CB -0.842 18.004 19.000 -0.256 0.000 0.818 101 A HN 0.438 nan 8.150 nan 0.000 0.445 102 N N 0.491 119.182 118.700 -0.015 0.000 2.025 102 N HA -0.188 4.552 4.740 -0.000 0.000 0.194 102 N C 1.743 177.268 175.510 0.024 0.000 1.044 102 N CA 1.624 54.687 53.050 0.022 0.000 0.851 102 N CB -0.591 37.931 38.487 0.058 0.000 1.036 102 N HN 0.623 nan 8.380 nan 0.000 0.422 103 N N 1.404 120.119 118.700 0.025 0.000 2.061 103 N HA -0.186 4.553 4.740 -0.000 0.000 0.193 103 N C 1.676 177.202 175.510 0.027 0.000 1.030 103 N CA 1.324 54.388 53.050 0.024 0.000 0.856 103 N CB -0.257 38.242 38.487 0.021 0.000 1.023 103 N HN 0.266 nan 8.380 nan 0.000 0.424 104 R N -0.364 120.151 120.500 0.025 0.000 2.081 104 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 104 R C 1.109 177.459 176.300 0.083 0.000 1.131 104 R CA 1.832 57.958 56.100 0.043 0.000 0.960 104 R CB -0.295 30.023 30.300 0.031 0.000 0.856 104 R HN 0.217 nan 8.270 nan 0.000 0.436 105 D N -0.177 120.261 120.400 0.063 0.000 2.366 105 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 105 D C 1.394 177.748 176.300 0.089 0.000 1.022 105 D CA 0.468 54.524 54.000 0.095 0.000 0.868 105 D CB -0.217 40.592 40.800 0.014 0.000 0.953 105 D HN 0.422 nan 8.370 nan 0.000 0.514 106 N N -0.500 118.234 118.700 0.057 0.000 2.149 106 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 106 N C 1.295 176.837 175.510 0.052 0.000 1.019 106 N CA 1.341 54.420 53.050 0.049 0.000 0.857 106 N CB -0.264 38.244 38.487 0.034 0.000 0.997 106 N HN -0.071 nan 8.380 nan 0.000 0.426 107 T N -0.041 114.545 114.554 0.052 0.000 2.737 107 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 107 T C 1.437 176.149 174.700 0.019 0.000 1.038 107 T CA 0.844 62.959 62.100 0.025 0.000 1.144 107 T CB -0.488 68.386 68.868 0.009 0.000 0.866 107 T HN 0.276 nan 8.240 nan 0.000 0.434 108 Y N 2.616 122.911 120.300 -0.008 0.000 2.207 108 Y HA -0.194 4.356 4.550 -0.000 0.000 0.287 108 Y C 2.484 178.381 175.900 -0.005 0.000 1.156 108 Y CA 1.578 59.673 58.100 -0.008 0.000 1.182 108 Y CB -0.363 38.089 38.460 -0.013 0.000 0.979 108 Y HN 0.269 nan 8.280 nan 0.000 0.521 109 N N 0.792 119.602 118.700 0.185 0.000 2.080 109 N HA -0.243 4.497 4.740 -0.000 0.000 0.189 109 N C 2.044 177.588 175.510 0.056 0.000 1.036 109 N CA 2.027 55.144 53.050 0.111 0.000 0.846 109 N CB -0.670 37.864 38.487 0.077 0.000 1.015 109 N HN 0.386 nan 8.380 nan 0.000 0.423 110 R N 0.296 120.814 120.500 0.031 0.000 2.134 110 R HA -0.148 4.192 4.340 -0.000 0.000 0.248 110 R C 1.840 178.135 176.300 -0.009 0.000 1.143 110 R CA 1.996 58.100 56.100 0.007 0.000 0.957 110 R CB -0.861 29.436 30.300 -0.004 0.000 0.867 110 R HN 0.162 nan 8.270 nan 0.000 0.441 111 V N 1.091 120.983 119.914 -0.037 0.000 2.324 111 V HA -0.300 3.820 4.120 -0.000 0.000 0.250 111 V C 2.370 178.449 176.094 -0.026 0.000 1.060 111 V CA 2.358 64.620 62.300 -0.064 0.000 1.042 111 V CB -0.400 31.325 31.823 -0.162 0.000 0.650 111 V HN 0.542 nan 8.190 nan 0.000 0.450 112 S N -0.681 115.025 115.700 0.010 0.000 2.383 112 S HA -0.234 4.236 4.470 -0.000 0.000 0.227 112 S C 1.933 176.546 174.600 0.021 0.000 1.026 112 S CA 1.549 59.767 58.200 0.031 0.000 0.981 112 S CB -0.352 62.888 63.200 0.066 0.000 0.818 112 S HN 0.820 nan 8.310 nan 0.000 0.472 113 E N 2.012 122.223 120.200 0.018 0.000 2.051 113 E HA -0.280 4.070 4.350 -0.000 0.000 0.192 113 E C 1.874 178.477 176.600 0.006 0.000 0.991 113 E CA 1.552 57.960 56.400 0.014 0.000 0.799 113 E CB -0.350 29.358 29.700 0.013 0.000 0.748 113 E HN 0.541 nan 8.360 nan 0.000 0.449 114 D N 0.932 121.330 120.400 -0.002 0.000 2.092 114 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 114 D C 2.363 178.660 176.300 -0.005 0.000 0.994 114 D CA 1.423 55.419 54.000 -0.007 0.000 0.828 114 D CB -0.413 40.378 40.800 -0.016 0.000 0.963 114 D HN 0.334 nan 8.370 nan 0.000 0.450 115 L N 0.297 121.517 121.223 -0.004 0.000 1.990 115 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 115 L C 3.179 180.051 176.870 0.004 0.000 1.072 115 L CA 1.570 56.410 54.840 -0.001 0.000 0.755 115 L CB -0.445 41.616 42.059 0.003 0.000 0.889 115 L HN 0.007 nan 8.230 nan 0.000 0.432 116 R N -0.278 120.227 120.500 0.009 0.000 2.103 116 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 116 R C 2.567 178.869 176.300 0.003 0.000 1.142 116 R CA 1.889 57.995 56.100 0.010 0.000 0.960 116 R CB -0.407 29.903 30.300 0.017 0.000 0.858 116 R HN 0.541 nan 8.270 nan 0.000 0.439 117 S N 0.454 116.155 115.700 0.000 0.000 2.399 117 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 117 S C 1.795 176.392 174.600 -0.005 0.000 1.022 117 S CA 0.887 59.084 58.200 -0.004 0.000 0.983 117 S CB -0.260 62.938 63.200 -0.004 0.000 0.803 117 S HN 0.349 nan 8.310 nan 0.000 0.480 118 R N 0.403 120.901 120.500 -0.004 0.000 2.115 118 R HA 0.148 4.488 4.340 -0.000 0.000 0.226 118 R C 1.827 178.125 176.300 -0.002 0.000 1.100 118 R CA 0.992 57.090 56.100 -0.004 0.000 0.980 118 R CB -0.380 29.918 30.300 -0.004 0.000 0.875 118 R HN 0.402 nan 8.270 nan 0.000 0.445 119 I N 1.139 121.709 120.570 -0.001 0.000 2.400 119 I HA -0.102 4.068 4.170 -0.000 0.000 0.248 119 I C 1.926 178.042 176.117 -0.003 0.000 1.109 119 I CA 1.160 62.461 61.300 0.001 0.000 1.425 119 I CB -1.171 36.832 38.000 0.005 0.000 1.094 119 I HN 0.138 nan 8.210 nan 0.000 0.425 120 E N 0.872 121.068 120.200 -0.007 0.000 2.160 120 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 120 E C 2.420 179.013 176.600 -0.013 0.000 0.991 120 E CA 0.980 57.371 56.400 -0.015 0.000 0.810 120 E CB -0.040 29.645 29.700 -0.025 0.000 0.742 120 E HN 0.239 nan 8.360 nan 0.000 0.466 121 V N 1.377 121.286 119.914 -0.009 0.000 2.343 121 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 121 V C 2.132 178.224 176.094 -0.002 0.000 1.051 121 V CA 1.243 63.540 62.300 -0.006 0.000 1.036 121 V CB -0.204 31.616 31.823 -0.005 0.000 0.654 121 V HN 0.327 nan 8.190 nan 0.000 0.451 122 L N -0.811 120.412 121.223 -0.001 0.000 2.179 122 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 122 L C 2.334 179.207 176.870 0.004 0.000 1.096 122 L CA 1.393 56.235 54.840 0.003 0.000 0.779 122 L CB -0.969 41.091 42.059 0.003 0.000 0.922 122 L HN 0.299 nan 8.230 nan 0.000 0.443 123 K N 0.165 120.566 120.400 0.001 0.000 2.283 123 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 123 K C 2.135 178.735 176.600 0.001 0.000 1.048 123 K CA 0.807 57.095 56.287 0.001 0.000 0.948 123 K CB -0.083 32.416 32.500 -0.002 0.000 0.742 123 K HN 0.205 nan 8.250 nan 0.000 0.458 124 R N -0.268 120.232 120.500 -0.001 0.000 2.093 124 R HA -0.008 4.332 4.340 -0.000 0.000 0.224 124 R C 2.118 178.425 176.300 0.011 0.000 1.101 124 R CA 1.150 57.250 56.100 0.001 0.000 0.979 124 R CB -0.079 30.220 30.300 -0.002 0.000 0.877 124 R HN 0.059 nan 8.270 nan 0.000 0.441 125 K N 0.675 121.083 120.400 0.013 0.000 2.007 125 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 125 K C 1.982 178.600 176.600 0.029 0.000 1.047 125 K CA 0.889 57.189 56.287 0.022 0.000 0.937 125 K CB -0.105 32.404 32.500 0.015 0.000 0.718 125 K HN -0.011 nan 8.250 nan 0.000 0.438 126 V N 1.327 121.254 119.914 0.021 0.000 2.594 126 V HA -0.178 3.942 4.120 -0.000 0.000 0.253 126 V C 1.870 177.980 176.094 0.027 0.000 1.069 126 V CA 1.421 63.735 62.300 0.023 0.000 1.082 126 V CB -0.226 31.606 31.823 0.015 0.000 0.680 126 V HN 0.324 nan 8.190 nan 0.000 0.469 127 I N -0.338 120.244 120.570 0.020 0.000 2.233 127 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 127 I C 2.471 178.599 176.117 0.019 0.000 1.093 127 I CA 1.692 62.999 61.300 0.012 0.000 1.380 127 I CB -0.339 37.660 38.000 -0.001 0.000 1.067 127 I HN 0.355 nan 8.210 nan 0.000 0.413 128 E N 0.784 121.007 120.200 0.039 0.000 2.085 128 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 128 E C 2.134 178.888 176.600 0.257 0.000 0.994 128 E CA 1.057 57.504 56.400 0.077 0.000 0.801 128 E CB 0.046 29.822 29.700 0.126 0.000 0.743 128 E HN 0.307 nan 8.360 nan 0.000 0.453 129 K N 0.548 121.068 120.400 0.200 0.000 2.057 129 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 129 K C 2.241 178.927 176.600 0.143 0.000 1.050 129 K CA 0.562 56.963 56.287 0.191 0.000 0.935 129 K CB -0.867 31.678 32.500 0.075 0.000 0.715 129 K HN 0.081 nan 8.250 nan 0.000 0.439 130 V N 1.589 121.549 119.914 0.077 0.000 2.427 130 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 130 V C 2.573 178.684 176.094 0.028 0.000 1.051 130 V CA 1.964 64.290 62.300 0.044 0.000 1.048 130 V CB -0.163 31.674 31.823 0.023 0.000 0.666 130 V HN 0.308 nan 8.190 nan 0.000 0.456 131 Q N -0.044 119.752 119.800 -0.007 0.000 2.061 131 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 131 Q C 1.906 177.841 176.000 -0.108 0.000 0.984 131 Q CA 2.636 58.385 55.803 -0.089 0.000 0.846 131 Q CB -0.502 28.131 28.738 -0.176 0.000 0.902 131 Q HN 0.865 nan 8.270 nan 0.000 0.421 132 H N -1.137 117.932 119.070 -0.001 0.000 2.353 132 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 132 H C 1.630 176.958 175.328 -0.001 0.000 1.090 132 H CA 1.493 57.541 56.048 -0.001 0.000 1.327 132 H CB -0.021 29.741 29.762 -0.001 0.000 1.383 132 H HN 0.211 nan 8.280 nan 0.000 0.508 133 I N 0.953 121.595 120.570 0.120 0.000 2.226 133 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 133 I C 2.185 178.323 176.117 0.036 0.000 1.100 133 I CA 1.353 62.691 61.300 0.064 0.000 1.374 133 I CB -0.654 37.374 38.000 0.046 0.000 1.057 133 I HN 0.302 nan 8.210 nan 0.000 0.413 134 Q N -0.186 119.627 119.800 0.022 0.000 2.061 134 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 134 Q C 2.357 178.360 176.000 0.006 0.000 0.984 134 Q CA 1.609 57.416 55.803 0.007 0.000 0.846 134 Q CB -0.363 28.371 28.738 -0.007 0.000 0.902 134 Q HN 0.458 nan 8.270 nan 0.000 0.421 135 L N 0.013 121.237 121.223 0.003 0.000 2.093 135 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 135 L C 2.237 179.118 176.870 0.018 0.000 1.085 135 L CA 0.775 55.617 54.840 0.004 0.000 0.755 135 L CB -0.289 41.766 42.059 -0.007 0.000 0.904 135 L HN 0.243 nan 8.230 nan 0.000 0.435 136 L N -0.977 120.266 121.223 0.033 0.000 2.109 136 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 136 L C 2.670 179.553 176.870 0.021 0.000 1.086 136 L CA 0.970 55.829 54.840 0.033 0.000 0.760 136 L CB -0.485 41.601 42.059 0.044 0.000 0.910 136 L HN 0.316 nan 8.230 nan 0.000 0.437 137 Q N 0.356 120.167 119.800 0.019 0.000 2.030 137 Q HA -0.284 4.056 4.340 -0.000 0.000 0.204 137 Q C 2.171 178.178 176.000 0.012 0.000 0.986 137 Q CA 2.061 57.872 55.803 0.013 0.000 0.843 137 Q CB -0.191 28.553 28.738 0.011 0.000 0.904 137 Q HN 0.277 nan 8.270 nan 0.000 0.420 138 K N 1.383 121.790 120.400 0.011 0.000 2.001 138 K HA -0.206 4.114 4.320 -0.000 0.000 0.214 138 K C 1.483 178.090 176.600 0.012 0.000 1.050 138 K CA 2.053 58.346 56.287 0.010 0.000 0.934 138 K CB -0.725 31.779 32.500 0.007 0.000 0.718 138 K HN 0.067 nan 8.250 nan 0.000 0.443 139 N N 0.539 119.247 118.700 0.014 0.000 2.192 139 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 139 N C 1.772 177.291 175.510 0.016 0.000 1.013 139 N CA 1.710 54.769 53.050 0.015 0.000 0.863 139 N CB -0.483 38.014 38.487 0.017 0.000 0.990 139 N HN 0.404 nan 8.380 nan 0.000 0.430 140 V N -0.204 119.718 119.914 0.014 0.000 2.270 140 V HA -0.110 4.010 4.120 -0.000 0.000 0.245 140 V C 2.399 178.504 176.094 0.018 0.000 1.043 140 V CA 1.683 63.991 62.300 0.013 0.000 1.014 140 V CB -0.664 31.163 31.823 0.007 0.000 0.645 140 V HN 0.174 nan 8.190 nan 0.000 0.447 141 R N 1.272 121.783 120.500 0.018 0.000 2.091 141 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 141 R C 2.231 178.548 176.300 0.028 0.000 1.136 141 R CA 1.932 58.046 56.100 0.023 0.000 0.959 141 R CB -0.729 29.583 30.300 0.020 0.000 0.856 141 R HN 0.610 nan 8.270 nan 0.000 0.437 142 A N 0.442 123.276 122.820 0.023 0.000 2.067 142 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 142 A C 2.019 179.619 177.584 0.027 0.000 1.158 142 A CA 1.175 53.225 52.037 0.022 0.000 0.661 142 A CB -0.349 18.661 19.000 0.017 0.000 0.801 142 A HN 0.546 nan 8.150 nan 0.000 0.452 143 Q N -1.185 118.632 119.800 0.029 0.000 2.089 143 Q HA -0.044 4.296 4.340 -0.000 0.000 0.195 143 Q C 2.010 178.043 176.000 0.055 0.000 0.963 143 Q CA 1.050 56.874 55.803 0.035 0.000 0.834 143 Q CB -0.145 28.609 28.738 0.028 0.000 0.906 143 Q HN 0.527 nan 8.270 nan 0.000 0.452 144 L N 0.567 121.823 121.223 0.056 0.000 2.012 144 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 144 L C 2.318 179.267 176.870 0.132 0.000 1.073 144 L CA 1.522 56.415 54.840 0.088 0.000 0.748 144 L CB -1.023 41.069 42.059 0.055 0.000 0.891 144 L HN 0.150 nan 8.230 nan 0.000 0.431 145 V N -0.022 119.942 119.914 0.083 0.000 2.231 145 V HA -0.393 3.727 4.120 -0.000 0.000 0.250 145 V C 2.462 178.591 176.094 0.058 0.000 1.058 145 V CA 2.610 64.949 62.300 0.066 0.000 1.022 145 V CB -0.628 31.217 31.823 0.037 0.000 0.640 145 V HN 0.749 nan 8.190 nan 0.000 0.445 146 D N -0.938 119.492 120.400 0.051 0.000 2.116 146 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 146 D C 2.160 178.484 176.300 0.040 0.000 0.998 146 D CA 2.132 56.153 54.000 0.035 0.000 0.836 146 D CB -0.259 40.562 40.800 0.034 0.000 0.951 146 D HN 0.389 nan 8.370 nan 0.000 0.449 147 M N 0.402 120.064 119.600 0.103 0.000 2.080 147 M HA -0.132 4.348 4.480 -0.000 0.000 0.260 147 M C 2.270 178.555 176.300 -0.026 0.000 1.068 147 M CA 1.210 56.599 55.300 0.147 0.000 1.109 147 M CB -1.175 31.634 32.600 0.348 0.000 1.342 147 M HN 0.060 nan 8.290 nan 0.000 0.405 148 K N -0.004 120.352 120.400 -0.074 0.000 2.107 148 K HA -0.211 4.109 4.320 -0.000 0.000 0.211 148 K C 2.077 178.519 176.600 -0.262 0.000 1.049 148 K CA 1.807 57.836 56.287 -0.429 0.000 0.927 148 K CB 0.006 32.419 32.500 -0.145 0.000 0.714 148 K HN 0.301 nan 8.250 nan 0.000 0.452 149 R N -0.508 119.923 120.500 -0.115 0.000 2.161 149 R HA -0.024 4.316 4.340 -0.000 0.000 0.213 149 R C 2.129 178.389 176.300 -0.067 0.000 1.055 149 R CA 0.596 56.650 56.100 -0.078 0.000 0.996 149 R CB -0.052 30.226 30.300 -0.037 0.000 0.901 149 R HN 0.124 nan 8.270 nan 0.000 0.456 150 L N 0.652 121.843 121.223 -0.054 0.000 2.341 150 L HA -0.011 4.329 4.340 -0.000 0.000 0.214 150 L C 2.115 178.957 176.870 -0.046 0.000 1.115 150 L CA 1.237 56.058 54.840 -0.032 0.000 0.820 150 L CB 0.030 42.088 42.059 -0.002 0.000 0.944 150 L HN 0.054 nan 8.230 nan 0.000 0.452 151 E N -1.111 119.032 120.200 -0.096 0.000 2.014 151 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 151 E C 2.177 178.715 176.600 -0.103 0.000 0.980 151 E CA 1.398 57.733 56.400 -0.109 0.000 0.807 151 E CB -0.313 29.246 29.700 -0.235 0.000 0.770 151 E HN 0.124 nan 8.360 nan 0.000 0.451 152 V N 1.146 120.977 119.914 -0.139 0.000 2.626 152 V HA -0.221 3.899 4.120 -0.000 0.000 0.252 152 V C 1.782 177.838 176.094 -0.063 0.000 1.067 152 V CA 2.427 64.667 62.300 -0.099 0.000 1.081 152 V CB -0.507 31.251 31.823 -0.108 0.000 0.686 152 V HN 0.496 nan 8.190 nan 0.000 0.468 153 D N -0.100 120.266 120.400 -0.057 0.000 2.106 153 D HA -0.236 4.404 4.640 -0.000 0.000 0.191 153 D C 1.908 178.191 176.300 -0.029 0.000 0.997 153 D CA 2.367 56.345 54.000 -0.037 0.000 0.834 153 D CB -0.304 40.478 40.800 -0.030 0.000 0.956 153 D HN 0.507 nan 8.370 nan 0.000 0.448 154 I N -0.085 120.468 120.570 -0.029 0.000 2.439 154 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 154 I C 1.850 177.955 176.117 -0.019 0.000 1.139 154 I CA 0.835 62.124 61.300 -0.019 0.000 1.438 154 I CB -0.287 37.706 38.000 -0.013 0.000 1.085 154 I HN 0.131 nan 8.210 nan 0.000 0.427 155 D N 1.516 121.899 120.400 -0.028 0.000 2.133 155 D HA -0.233 4.407 4.640 -0.000 0.000 0.192 155 D C 1.884 178.173 176.300 -0.018 0.000 1.001 155 D CA 1.969 55.954 54.000 -0.024 0.000 0.844 155 D CB -0.014 40.765 40.800 -0.034 0.000 0.944 155 D HN 0.375 nan 8.370 nan 0.000 0.447 156 I N -0.349 120.210 120.570 -0.020 0.000 2.260 156 I HA -0.077 4.093 4.170 -0.000 0.000 0.237 156 I C 2.537 178.647 176.117 -0.012 0.000 1.075 156 I CA 0.519 61.810 61.300 -0.015 0.000 1.376 156 I CB -0.421 37.570 38.000 -0.016 0.000 1.107 156 I HN -0.173 nan 8.210 nan 0.000 0.420 157 K N 0.935 121.328 120.400 -0.012 0.000 2.144 157 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 157 K C 2.175 178.771 176.600 -0.007 0.000 1.047 157 K CA 1.750 58.032 56.287 -0.009 0.000 0.927 157 K CB -0.372 32.123 32.500 -0.009 0.000 0.716 157 K HN 0.339 nan 8.250 nan 0.000 0.454 158 I N 0.144 120.710 120.570 -0.007 0.000 2.179 158 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 158 I C 2.614 178.728 176.117 -0.004 0.000 1.088 158 I CA 1.094 62.391 61.300 -0.005 0.000 1.357 158 I CB -0.123 37.875 38.000 -0.004 0.000 1.051 158 I HN 0.157 nan 8.210 nan 0.000 0.409 159 R N -0.002 120.495 120.500 -0.006 0.000 2.152 159 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 159 R C 2.131 178.428 176.300 -0.005 0.000 1.117 159 R CA 1.209 57.306 56.100 -0.005 0.000 0.981 159 R CB -0.143 30.154 30.300 -0.006 0.000 0.870 159 R HN 0.109 nan 8.270 nan 0.000 0.451 160 S N -0.848 114.849 115.700 -0.005 0.000 2.723 160 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 160 S C 0.904 175.502 174.600 -0.004 0.000 0.967 160 S CA 0.271 58.468 58.200 -0.005 0.000 0.958 160 S CB -0.209 62.988 63.200 -0.005 0.000 0.778 160 S HN 0.484 nan 8.310 nan 0.000 0.537 161 C N -0.112 119.186 119.300 -0.003 0.000 3.038 161 C HA 0.355 4.815 4.460 -0.000 0.000 0.279 161 C C 2.217 177.206 174.990 -0.002 0.000 1.276 161 C CA -0.622 58.395 59.018 -0.002 0.000 1.697 161 C CB -1.054 26.685 27.740 -0.002 0.000 2.032 161 C HN 0.618 nan 8.230 nan 0.000 0.636 162 R N 1.461 121.960 120.500 -0.002 0.000 2.148 162 R HA -0.038 4.302 4.340 -0.000 0.000 0.223 162 R C 1.835 178.134 176.300 -0.002 0.000 1.088 162 R CA 1.492 57.590 56.100 -0.002 0.000 0.985 162 R CB -0.244 30.055 30.300 -0.002 0.000 0.880 162 R HN 0.521 nan 8.270 nan 0.000 0.451 163 G N -1.774 107.024 108.800 -0.002 0.000 3.284 163 G HA2 0.055 4.015 3.960 -0.000 0.000 0.236 163 G HA3 0.055 4.015 3.960 -0.000 0.000 0.236 163 G C 0.273 175.172 174.900 -0.002 0.000 1.158 163 G CA -0.146 44.953 45.100 -0.002 0.000 0.774 163 G HN 0.235 nan 8.290 nan 0.000 0.545 164 S N -1.261 114.438 115.700 -0.001 0.000 2.733 164 S HA 0.219 4.689 4.470 -0.000 0.000 0.270 164 S C -0.040 174.559 174.600 -0.001 0.000 1.062 164 S CA -0.266 57.934 58.200 -0.001 0.000 1.256 164 S CB 0.664 63.863 63.200 -0.001 0.000 1.187 164 S HN 0.264 nan 8.310 nan 0.000 0.666 165 C N 1.810 121.109 119.300 -0.001 0.000 2.797 165 C HA 0.526 4.986 4.460 -0.000 0.000 0.306 165 C C 1.995 176.985 174.990 -0.000 0.000 1.207 165 C CA -0.549 58.468 59.018 -0.001 0.000 1.507 165 C CB 1.560 29.300 27.740 -0.000 0.000 2.028 165 C HN 0.540 nan 8.230 nan 0.000 0.475 166 S N 2.018 117.718 115.700 -0.000 0.000 2.369 166 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 166 S C 0.766 175.366 174.600 -0.000 0.000 1.043 166 S CA 1.220 59.420 58.200 -0.000 0.000 1.074 166 S CB -0.137 63.063 63.200 0.000 0.000 0.962 166 S HN 0.789 nan 8.310 nan 0.000 0.433 167 R N 1.403 121.903 120.500 0.000 0.000 2.393 167 R HA 0.657 4.997 4.340 -0.000 0.000 0.310 167 R C -1.243 175.057 176.300 0.000 0.000 0.968 167 R CA -0.017 56.083 56.100 0.000 0.000 0.867 167 R CB 1.541 31.841 30.300 0.001 0.000 1.124 167 R HN 0.473 nan 8.270 nan 0.000 0.450 168 A N 5.169 127.989 122.820 -0.000 0.000 2.311 168 A HA 0.303 4.623 4.320 -0.000 0.000 0.306 168 A C -0.707 176.877 177.584 -0.000 0.000 1.189 168 A CA -0.676 51.361 52.037 -0.000 0.000 0.791 168 A CB 0.888 19.888 19.000 -0.001 0.000 1.172 168 A HN 0.773 nan 8.150 nan 0.000 0.481 169 L N 3.057 124.280 121.223 0.000 0.000 2.530 169 L HA 0.355 4.695 4.340 -0.000 0.000 0.273 169 L C 0.735 177.605 176.870 0.001 0.000 1.141 169 L CA -0.231 54.610 54.840 0.001 0.000 0.905 169 L CB 0.649 42.709 42.059 0.002 0.000 1.202 169 L HN 0.805 nan 8.230 nan 0.000 0.473 170 A N 7.036 129.857 122.820 0.001 0.000 2.354 170 A HA 0.627 4.947 4.320 -0.000 0.000 0.281 170 A C -0.345 177.240 177.584 0.003 0.000 1.174 170 A CA -0.376 51.662 52.037 0.001 0.000 0.828 170 A CB 0.194 19.195 19.000 0.001 0.000 1.099 170 A HN 0.870 nan 8.150 nan 0.000 0.516 171 R N 1.890 122.392 120.500 0.002 0.000 2.633 171 R HA 0.487 4.827 4.340 -0.000 0.000 0.256 171 R C -1.330 174.972 176.300 0.004 0.000 1.131 171 R CA -0.859 55.244 56.100 0.005 0.000 0.994 171 R CB 0.562 30.865 30.300 0.006 0.000 1.261 171 R HN 0.402 nan 8.270 nan 0.000 0.446 172 E N 0.971 121.175 120.200 0.007 0.000 2.405 172 E HA 0.476 4.826 4.350 -0.000 0.000 0.253 172 E C -0.571 176.034 176.600 0.008 0.000 1.257 172 E CA -0.662 55.742 56.400 0.006 0.000 0.960 172 E CB 1.000 30.706 29.700 0.010 0.000 1.077 172 E HN 0.366 nan 8.360 nan 0.000 0.512 173 V N 0.841 120.757 119.914 0.005 0.000 2.735 173 V HA 0.243 4.363 4.120 -0.000 0.000 0.310 173 V C -1.066 175.041 176.094 0.022 0.000 1.061 173 V CA -0.789 61.514 62.300 0.006 0.000 0.913 173 V CB 2.149 33.954 31.823 -0.031 0.000 1.005 173 V HN 0.561 nan 8.190 nan 0.000 0.428 174 D N 2.610 123.047 120.400 0.063 0.000 2.477 174 D HA 0.388 5.028 4.640 -0.000 0.000 0.239 174 D C 0.744 177.136 176.300 0.153 0.000 1.102 174 D CA -0.484 53.571 54.000 0.090 0.000 0.901 174 D CB 1.128 41.984 40.800 0.094 0.000 1.026 174 D HN 0.375 nan 8.370 nan 0.000 0.515 175 L N 2.228 123.501 121.223 0.083 0.000 2.072 175 L HA 0.116 4.456 4.340 -0.000 0.000 0.205 175 L C 2.029 178.978 176.870 0.132 0.000 1.079 175 L CA 0.939 55.838 54.840 0.099 0.000 0.752 175 L CB -0.805 41.264 42.059 0.016 0.000 0.906 175 L HN 0.067 nan 8.230 nan 0.000 0.436 176 K N 0.438 120.886 120.400 0.080 0.000 2.066 176 K HA -0.346 3.974 4.320 -0.000 0.000 0.221 176 K C 1.997 178.638 176.600 0.068 0.000 1.056 176 K CA 2.401 58.725 56.287 0.061 0.000 0.950 176 K CB -0.734 31.792 32.500 0.042 0.000 0.726 176 K HN 0.487 nan 8.250 nan 0.000 0.456 177 D N -0.410 120.036 120.400 0.078 0.000 2.117 177 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 177 D C 1.824 178.140 176.300 0.025 0.000 0.987 177 D CA 1.215 55.237 54.000 0.037 0.000 0.829 177 D CB -0.125 40.686 40.800 0.018 0.000 0.961 177 D HN 0.243 nan 8.370 nan 0.000 0.460 178 Y N 1.061 121.362 120.300 0.001 0.000 2.181 178 Y HA -0.072 4.478 4.550 -0.000 0.000 0.288 178 Y C 2.422 178.322 175.900 0.001 0.000 1.146 178 Y CA 1.427 59.528 58.100 0.001 0.000 1.164 178 Y CB 0.046 38.507 38.460 0.001 0.000 0.982 178 Y HN 0.062 nan 8.280 nan 0.000 0.515 179 E N -0.360 119.933 120.200 0.156 0.000 2.274 179 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 179 E C 1.179 177.808 176.600 0.048 0.000 0.996 179 E CA 0.934 57.387 56.400 0.088 0.000 0.840 179 E CB -0.002 29.738 29.700 0.066 0.000 0.772 179 E HN 0.598 nan 8.360 nan 0.000 0.491 180 D N 0.652 121.072 120.400 0.034 0.000 2.146 180 D HA -0.063 4.577 4.640 -0.000 0.000 0.209 180 D C 1.848 178.146 176.300 -0.003 0.000 0.973 180 D CA 0.609 54.616 54.000 0.012 0.000 0.860 180 D CB -0.026 40.777 40.800 0.006 0.000 1.015 180 D HN 0.040 nan 8.370 nan 0.000 0.465 181 Q N 0.561 120.346 119.800 -0.025 0.000 2.500 181 Q HA -0.115 4.225 4.340 -0.000 0.000 0.213 181 Q C 1.793 177.774 176.000 -0.032 0.000 0.974 181 Q CA 0.687 56.463 55.803 -0.046 0.000 0.918 181 Q CB 0.260 28.942 28.738 -0.093 0.000 0.980 181 Q HN 0.443 nan 8.270 nan 0.000 0.505 182 Q N 0.351 120.149 119.800 -0.004 0.000 2.178 182 Q HA -0.061 4.279 4.340 -0.000 0.000 0.195 182 Q C 2.108 178.118 176.000 0.017 0.000 0.960 182 Q CA 0.438 56.252 55.803 0.018 0.000 0.843 182 Q CB 0.180 28.953 28.738 0.058 0.000 0.927 182 Q HN 0.056 nan 8.270 nan 0.000 0.487 183 K N 0.784 121.195 120.400 0.019 0.000 2.015 183 K HA -0.323 3.997 4.320 -0.000 0.000 0.216 183 K C 2.038 178.642 176.600 0.008 0.000 1.052 183 K CA 2.161 58.457 56.287 0.015 0.000 0.937 183 K CB -0.306 32.203 32.500 0.015 0.000 0.719 183 K HN 0.305 nan 8.250 nan 0.000 0.446 184 Q N 0.482 120.284 119.800 0.003 0.000 2.077 184 Q HA -0.196 4.144 4.340 -0.000 0.000 0.206 184 Q C 2.253 178.252 176.000 -0.002 0.000 0.989 184 Q CA 1.798 57.600 55.803 -0.001 0.000 0.853 184 Q CB -0.188 28.546 28.738 -0.007 0.000 0.907 184 Q HN 0.465 nan 8.270 nan 0.000 0.418 185 L N 0.680 121.901 121.223 -0.003 0.000 2.046 185 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 185 L C 1.992 178.864 176.870 0.003 0.000 1.077 185 L CA 2.168 57.007 54.840 -0.001 0.000 0.747 185 L CB -0.654 41.404 42.059 -0.003 0.000 0.896 185 L HN 0.313 nan 8.230 nan 0.000 0.432 186 E N 0.009 120.213 120.200 0.006 0.000 2.208 186 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 186 E C 2.183 178.787 176.600 0.006 0.000 0.988 186 E CA 1.054 57.459 56.400 0.008 0.000 0.828 186 E CB -0.162 29.545 29.700 0.011 0.000 0.763 186 E HN 0.565 nan 8.360 nan 0.000 0.478 187 Q N -0.417 119.386 119.800 0.005 0.000 2.170 187 Q HA -0.137 4.203 4.340 -0.000 0.000 0.203 187 Q C 1.764 177.766 176.000 0.003 0.000 0.976 187 Q CA 1.396 57.202 55.803 0.004 0.000 0.858 187 Q CB 0.157 28.897 28.738 0.003 0.000 0.907 187 Q HN 0.223 nan 8.270 nan 0.000 0.433 188 V N 0.835 120.751 119.914 0.003 0.000 2.232 188 V HA -0.283 3.837 4.120 -0.000 0.000 0.239 188 V C 2.275 178.372 176.094 0.004 0.000 1.040 188 V CA 1.871 64.173 62.300 0.003 0.000 0.996 188 V CB -0.602 31.222 31.823 0.002 0.000 0.638 188 V HN 0.415 nan 8.190 nan 0.000 0.453 189 I N 0.963 121.535 120.570 0.005 0.000 2.227 189 I HA -0.381 3.789 4.170 -0.000 0.000 0.250 189 I C 2.564 178.684 176.117 0.005 0.000 1.087 189 I CA 1.793 63.096 61.300 0.005 0.000 1.352 189 I CB -0.758 37.246 38.000 0.006 0.000 1.043 189 I HN 0.377 nan 8.210 nan 0.000 0.425 190 A N 0.243 123.066 122.820 0.004 0.000 2.084 190 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 190 A C 2.187 179.773 177.584 0.004 0.000 1.161 190 A CA 1.917 53.956 52.037 0.004 0.000 0.653 190 A CB -0.354 18.649 19.000 0.004 0.000 0.802 190 A HN 0.482 nan 8.150 nan 0.000 0.457 191 K N -0.632 119.770 120.400 0.004 0.000 2.183 191 K HA 0.098 4.418 4.320 -0.000 0.000 0.218 191 K C 0.318 176.920 176.600 0.004 0.000 1.025 191 K CA 0.382 56.671 56.287 0.004 0.000 0.944 191 K CB -0.136 32.367 32.500 0.004 0.000 0.936 191 K HN 0.351 nan 8.250 nan 0.000 0.460 192 D N 0.556 120.959 120.400 0.004 0.000 2.351 192 D HA 0.108 4.748 4.640 -0.000 0.000 0.251 192 D C -0.206 176.097 176.300 0.005 0.000 1.137 192 D CA 0.204 54.207 54.000 0.005 0.000 0.879 192 D CB 0.637 41.440 40.800 0.006 0.000 1.181 192 D HN 0.178 nan 8.370 nan 0.000 0.448 193 L N 3.666 124.892 121.223 0.004 0.000 3.519 193 L HA 0.214 4.554 4.340 -0.000 0.000 0.323 193 L C 0.263 177.135 176.870 0.003 0.000 1.289 193 L CA -0.594 54.248 54.840 0.003 0.000 1.039 193 L CB 0.256 42.316 42.059 0.002 0.000 1.438 193 L HN 0.400 nan 8.230 nan 0.000 0.619 194 L N 2.046 123.272 121.223 0.005 0.000 3.739 194 L HA -0.214 4.126 4.340 -0.000 0.000 0.442 194 L C -1.231 175.642 176.870 0.006 0.000 1.241 194 L CA 0.489 55.332 54.840 0.006 0.000 0.819 194 L CB -0.620 41.443 42.059 0.006 0.000 1.679 194 L HN 0.184 nan 8.230 nan 0.000 0.889 195 P HA 0.065 nan 4.420 nan 0.000 0.217 195 P C 1.555 178.860 177.300 0.007 0.000 1.153 195 P CA 1.210 64.313 63.100 0.005 0.000 0.843 195 P CB 0.196 31.898 31.700 0.004 0.000 0.794 196 S N 0.068 115.773 115.700 0.008 0.000 2.383 196 S HA -0.003 4.467 4.470 -0.000 0.000 0.227 196 S C 0.832 175.439 174.600 0.011 0.000 1.026 196 S CA 0.801 59.006 58.200 0.008 0.000 0.981 196 S CB -0.244 62.961 63.200 0.007 0.000 0.818 196 S HN 0.146 nan 8.310 nan 0.000 0.472 197 R N 2.115 122.623 120.500 0.013 0.000 2.513 197 R HA 0.258 4.598 4.340 -0.000 0.000 0.283 197 R C -0.954 175.359 176.300 0.020 0.000 1.535 197 R CA -0.281 55.829 56.100 0.017 0.000 1.315 197 R CB 0.253 30.562 30.300 0.016 0.000 1.163 197 R HN 0.267 nan 8.270 nan 0.000 0.573 198 D N 0.698 121.113 120.400 0.024 0.000 2.197 198 D HA -0.066 4.574 4.640 -0.000 0.000 0.212 198 D C 0.888 177.217 176.300 0.050 0.000 0.963 198 D CA -0.045 53.972 54.000 0.029 0.000 0.864 198 D CB -0.021 40.794 40.800 0.025 0.000 1.009 198 D HN 0.272 nan 8.370 nan 0.000 0.479 199 R N 0.608 121.143 120.500 0.058 0.000 2.540 199 R HA -0.290 4.050 4.340 -0.000 0.000 0.297 199 R C 0.340 176.681 176.300 0.069 0.000 0.971 199 R CA 1.786 57.927 56.100 0.068 0.000 1.085 199 R CB -0.039 30.283 30.300 0.036 0.000 0.915 199 R HN 0.409 nan 8.270 nan 0.000 0.437 200 Q N -1.237 118.595 119.800 0.053 0.000 2.452 200 Q HA -0.217 4.123 4.340 -0.000 0.000 0.254 200 Q C -0.200 175.840 176.000 0.067 0.000 0.752 200 Q CA 1.284 57.110 55.803 0.038 0.000 1.215 200 Q CB -1.341 27.419 28.738 0.037 0.000 1.200 200 Q HN 0.914 nan 8.270 nan 0.000 0.757 201 H N -1.773 117.300 119.070 0.005 0.000 2.615 201 H HA 0.308 4.864 4.556 -0.000 0.000 0.275 201 H C 1.614 176.945 175.328 0.005 0.000 0.981 201 H CA 0.856 56.907 56.048 0.005 0.000 1.252 201 H CB -0.121 29.644 29.762 0.005 0.000 1.447 201 H HN 0.289 nan 8.280 nan 0.000 0.498 202 L N 0.649 121.435 121.223 -0.729 0.000 2.044 202 L HA 0.121 4.461 4.340 -0.000 0.000 0.205 202 L C -0.794 175.931 176.870 -0.243 0.000 1.075 202 L CA 0.014 54.466 54.840 -0.647 0.000 0.747 202 L CB -1.073 40.704 42.059 -0.470 0.000 0.903 202 L HN 0.332 nan 8.230 nan 0.000 0.435 203 P HA 0.198 nan 4.420 nan 0.000 0.272 203 P C -0.801 176.473 177.300 -0.044 0.000 1.223 203 P CA 0.167 63.222 63.100 -0.075 0.000 0.784 203 P CB 0.704 32.372 31.700 -0.054 0.000 0.923 204 L N 0.314 121.522 121.223 -0.025 0.000 2.359 204 L HA 0.635 4.975 4.340 -0.000 0.000 0.256 204 L C -0.811 176.057 176.870 -0.004 0.000 1.026 204 L CA -1.153 53.683 54.840 -0.007 0.000 0.828 204 L CB 1.679 43.739 42.059 0.000 0.000 1.406 204 L HN 0.210 nan 8.230 nan 0.000 0.413 205 I N 1.452 122.023 120.570 0.003 0.000 2.581 205 I HA 0.209 4.379 4.170 -0.000 0.000 0.288 205 I C 0.533 176.653 176.117 0.005 0.000 1.047 205 I CA -0.290 61.012 61.300 0.003 0.000 1.374 205 I CB 1.381 39.383 38.000 0.005 0.000 1.423 205 I HN 0.812 nan 8.210 nan 0.000 0.549 206 K N 5.233 125.635 120.400 0.004 0.000 2.469 206 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 206 K C 1.092 177.697 176.600 0.010 0.000 1.028 206 K CA -0.069 56.221 56.287 0.006 0.000 1.170 206 K CB 0.282 32.784 32.500 0.004 0.000 0.874 206 K HN 0.544 nan 8.250 nan 0.000 0.507 207 M N 1.143 120.749 119.600 0.010 0.000 2.319 207 M HA -0.074 4.406 4.480 -0.000 0.000 0.265 207 M C 1.177 177.488 176.300 0.018 0.000 1.068 207 M CA 1.744 57.053 55.300 0.014 0.000 1.118 207 M CB 0.107 32.713 32.600 0.010 0.000 1.395 207 M HN -0.091 nan 8.290 nan 0.000 0.435 208 K N -0.472 119.938 120.400 0.017 0.000 2.116 208 K HA 0.031 4.351 4.320 -0.000 0.000 0.203 208 K C -0.769 175.841 176.600 0.017 0.000 1.052 208 K CA 1.075 57.373 56.287 0.018 0.000 0.952 208 K CB -1.216 31.295 32.500 0.018 0.000 0.729 208 K HN 0.292 nan 8.250 nan 0.000 0.446 209 P HA -0.119 nan 4.420 nan 0.000 0.217 209 P C 1.515 178.822 177.300 0.013 0.000 1.151 209 P CA 0.724 63.831 63.100 0.012 0.000 0.828 209 P CB 0.143 31.849 31.700 0.009 0.000 0.788 210 V N 1.281 121.204 119.914 0.015 0.000 2.626 210 V HA -0.061 4.059 4.120 -0.000 0.000 0.252 210 V C -0.528 175.579 176.094 0.021 0.000 1.067 210 V CA 1.922 64.232 62.300 0.017 0.000 1.081 210 V CB -1.728 30.107 31.823 0.019 0.000 0.686 210 V HN 0.184 nan 8.190 nan 0.000 0.468 211 P HA -0.070 nan 4.420 nan 0.000 0.222 211 P C 0.471 177.782 177.300 0.019 0.000 1.153 211 P CA 1.167 64.284 63.100 0.028 0.000 0.798 211 P CB -0.397 31.323 31.700 0.033 0.000 0.796 212 D N 0.000 120.409 120.400 0.016 0.000 6.856 212 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 212 D CA 0.000 54.007 54.000 0.011 0.000 0.868 212 D CB 0.000 40.805 40.800 0.008 0.000 0.688 212 D HN 0.000 nan 8.370 nan 0.000 0.683