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 2ghu_1_C DATA FIRST_RESID 1 DATA SEQUENCE QMNYEEVIKK YRGXXNFDHA AYDWRLHSGV TPVKDQKNcG SCWAFSSIGS DATA SEQUENCE VESQYAIRKN KLITLSEQEL VDcSFKNYGc NGGLINNAFE DMIELGGIcP DATA SEQUENCE DGDYPYVSDA PNLcNIDRcT EKYGIKNYLS VPDNKLKEAL RFLGPISISV DATA SEQUENCE AVSDDFAFYK EGIFDGEcGD QLNHAVMLVG FGMKEIVNPL TKKGEKHYYY DATA SEQUENCE IIKNSWGQQW GERGFINIET DESGLMRKcG LGTDAFIPLI E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.891 176.000 -0.182 0.000 1.003 1 Q CA 0.000 55.621 55.803 -0.304 0.000 1.022 1 Q CB 0.000 28.358 28.738 -0.633 0.000 1.108 2 M N -0.102 119.452 119.600 -0.076 0.000 3.419 2 M HA 0.350 4.830 4.480 -0.001 0.000 0.287 2 M C -1.468 174.846 176.300 0.024 0.000 1.333 2 M CA -0.817 54.465 55.300 -0.030 0.000 0.843 2 M CB 1.673 34.254 32.600 -0.031 0.000 1.686 2 M HN 0.028 nan 8.290 nan 0.000 0.491 3 N N 0.727 119.445 118.700 0.030 0.000 2.437 3 N HA 0.149 4.888 4.740 -0.001 0.000 0.259 3 N C -0.213 175.346 175.510 0.081 0.000 0.983 3 N CA 0.091 53.175 53.050 0.057 0.000 0.937 3 N CB 1.052 39.556 38.487 0.029 0.000 1.122 3 N HN 0.616 nan 8.380 nan 0.000 0.499 4 Y N 4.660 124.966 120.300 0.010 0.000 2.036 4 Y HA -0.254 4.295 4.550 -0.001 0.000 0.273 4 Y C 1.512 177.430 175.900 0.030 0.000 1.135 4 Y CA 2.168 60.281 58.100 0.022 0.000 1.106 4 Y CB -0.140 38.330 38.460 0.017 0.000 0.976 4 Y HN 0.608 nan 8.280 nan 0.000 0.483 5 E N 0.352 120.516 120.200 -0.061 0.000 2.208 5 E HA -0.297 4.053 4.350 -0.001 0.000 0.202 5 E C 2.144 178.649 176.600 -0.159 0.000 1.014 5 E CA 1.804 58.121 56.400 -0.138 0.000 0.819 5 E CB -0.345 29.366 29.700 0.019 0.000 0.735 5 E HN 0.711 nan 8.360 nan 0.000 0.469 6 E N 0.081 120.224 120.200 -0.096 0.000 2.106 6 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 6 E C 1.723 178.265 176.600 -0.098 0.000 0.984 6 E CA 1.300 57.654 56.400 -0.076 0.000 0.806 6 E CB 0.227 29.904 29.700 -0.038 0.000 0.750 6 E HN 0.172 nan 8.360 nan 0.000 0.458 7 V N 0.763 120.607 119.914 -0.118 0.000 2.599 7 V HA -0.137 3.983 4.120 -0.001 0.000 0.245 7 V C 2.276 178.334 176.094 -0.060 0.000 1.046 7 V CA 0.847 63.114 62.300 -0.055 0.000 1.065 7 V CB -0.198 31.634 31.823 0.015 0.000 0.703 7 V HN 0.287 nan 8.190 nan 0.000 0.464 8 I N 0.151 120.535 120.570 -0.310 0.000 2.335 8 I HA -0.179 3.991 4.170 -0.001 0.000 0.251 8 I C 2.387 178.410 176.117 -0.156 0.000 1.129 8 I CA 1.691 62.806 61.300 -0.310 0.000 1.402 8 I CB -0.391 37.212 38.000 -0.661 0.000 1.069 8 I HN 0.103 nan 8.210 nan 0.000 0.424 9 K N 0.947 121.253 120.400 -0.158 0.000 1.985 9 K HA -0.191 4.128 4.320 -0.001 0.000 0.210 9 K C 2.002 178.529 176.600 -0.123 0.000 1.047 9 K CA 1.837 58.048 56.287 -0.127 0.000 0.932 9 K CB -0.447 31.988 32.500 -0.108 0.000 0.716 9 K HN 0.408 nan 8.250 nan 0.000 0.439 10 K N -0.617 119.698 120.400 -0.141 0.000 2.362 10 K HA -0.170 4.149 4.320 -0.001 0.000 0.202 10 K C 1.770 178.177 176.600 -0.322 0.000 1.045 10 K CA 1.430 57.576 56.287 -0.236 0.000 0.936 10 K CB -0.135 32.182 32.500 -0.305 0.000 0.747 10 K HN 0.273 nan 8.250 nan 0.000 0.467 11 Y N -0.898 119.346 120.300 -0.094 0.000 2.483 11 Y HA 0.164 4.713 4.550 -0.001 0.000 0.258 11 Y C 2.275 178.094 175.900 -0.135 0.000 1.083 11 Y CA -0.241 57.825 58.100 -0.057 0.000 1.283 11 Y CB 0.630 39.090 38.460 0.001 0.000 1.178 11 Y HN -0.070 nan 8.280 nan 0.000 0.515 12 R N -0.270 120.145 120.500 -0.142 0.000 2.171 12 R HA 0.454 4.793 4.340 -0.001 0.000 0.171 12 R C 0.563 176.712 176.300 -0.252 0.000 1.662 12 R CA 0.870 56.712 56.100 -0.431 0.000 1.323 12 R CB 0.170 30.014 30.300 -0.759 0.000 1.180 12 R HN 0.219 nan 8.270 nan 0.000 0.474 17 F N 1.040 121.169 119.950 0.297 0.000 2.457 17 F HA 0.588 5.115 4.527 -0.001 0.000 0.330 17 F C 0.408 176.382 175.800 0.290 0.000 1.069 17 F CA -1.305 56.858 58.000 0.272 0.000 1.009 17 F CB 0.109 39.301 39.000 0.320 0.000 1.276 17 F HN -0.125 nan 8.300 nan 0.000 0.492 18 D N 0.931 121.616 120.400 0.476 0.000 2.356 18 D HA -0.054 4.585 4.640 -0.001 0.000 0.272 18 D C 0.563 177.191 176.300 0.547 0.000 1.337 18 D CA 0.588 54.820 54.000 0.387 0.000 0.970 18 D CB -0.168 40.811 40.800 0.298 0.000 1.092 18 D HN 0.637 nan 8.370 nan 0.000 0.516 19 H N 2.078 121.248 119.070 0.167 0.000 2.556 19 H HA 0.107 4.662 4.556 -0.001 0.000 0.268 19 H C 1.597 177.025 175.328 0.166 0.000 0.996 19 H CA 0.957 57.055 56.048 0.082 0.000 1.157 19 H CB 0.543 30.195 29.762 -0.184 0.000 1.355 19 H HN 0.496 nan 8.280 nan 0.000 0.597 20 A N -0.281 122.800 122.820 0.436 0.000 1.911 20 A HA 0.579 4.898 4.320 -0.001 0.000 0.212 20 A C 0.957 178.826 177.584 0.474 0.000 1.189 20 A CA 0.804 53.131 52.037 0.484 0.000 0.639 20 A CB 0.217 19.411 19.000 0.324 0.000 0.839 20 A HN 0.314 nan 8.150 nan 0.000 0.449 21 A N -1.885 121.212 122.820 0.460 0.000 2.532 21 A HA 0.570 4.889 4.320 -0.001 0.000 0.296 21 A C -1.654 175.842 177.584 -0.146 0.000 1.058 21 A CA -0.240 51.871 52.037 0.123 0.000 0.729 21 A CB 0.562 19.546 19.000 -0.027 0.000 1.285 21 A HN 0.815 nan 8.150 nan 0.000 0.396 22 Y N 1.576 121.343 120.300 -0.888 0.000 2.442 22 Y HA 0.580 5.130 4.550 -0.001 0.000 0.330 22 Y C -1.601 173.893 175.900 -0.676 0.000 1.100 22 Y CA -0.727 56.912 58.100 -0.769 0.000 1.034 22 Y CB 2.037 39.972 38.460 -0.875 0.000 1.285 22 Y HN 0.654 nan 8.280 nan 0.000 0.440 23 D N 4.949 124.769 120.400 -0.967 0.000 2.375 23 D HA 0.094 4.734 4.640 -0.001 0.000 0.259 23 D C -0.003 176.023 176.300 -0.457 0.000 1.235 23 D CA -0.341 53.347 54.000 -0.519 0.000 0.924 23 D CB 0.307 40.905 40.800 -0.336 0.000 1.143 23 D HN 0.778 nan 8.370 nan 0.000 0.529 24 W N 2.417 123.581 121.300 -0.226 0.000 2.336 24 W HA -0.146 4.513 4.660 -0.001 0.000 0.277 24 W C 2.337 178.825 176.519 -0.050 0.000 1.211 24 W CA 0.433 57.750 57.345 -0.045 0.000 1.187 24 W CB 0.064 29.570 29.460 0.078 0.000 1.132 24 W HN 0.357 nan 8.180 nan 0.000 0.562 25 R N 0.106 120.649 120.500 0.072 0.000 2.094 25 R HA -0.178 4.161 4.340 -0.001 0.000 0.239 25 R C 1.137 177.390 176.300 -0.078 0.000 1.137 25 R CA 1.732 57.819 56.100 -0.022 0.000 0.943 25 R CB -1.014 29.151 30.300 -0.226 0.000 0.850 25 R HN 0.121 nan 8.270 nan 0.000 0.433 26 L N -1.602 119.484 121.223 -0.228 0.000 2.990 26 L HA 0.296 4.636 4.340 -0.001 0.000 0.231 26 L C -0.183 176.295 176.870 -0.652 0.000 1.341 26 L CA 0.652 55.274 54.840 -0.363 0.000 1.208 26 L CB 0.292 42.102 42.059 -0.414 0.000 1.571 26 L HN 0.102 nan 8.230 nan 0.000 0.453 27 H N -0.499 118.519 119.070 -0.086 0.000 3.359 27 H HA 0.133 4.689 4.556 -0.001 0.000 0.258 27 H C 0.580 175.989 175.328 0.136 0.000 1.164 27 H CA 0.355 56.366 56.048 -0.060 0.000 1.008 27 H CB 0.613 30.201 29.762 -0.290 0.000 2.548 27 H HN 0.455 nan 8.280 nan 0.000 0.733 28 S N 0.290 116.107 115.700 0.194 0.000 3.749 28 S HA -0.154 4.315 4.470 -0.001 0.000 0.348 28 S C 1.167 175.945 174.600 0.296 0.000 1.045 28 S CA 0.935 59.257 58.200 0.204 0.000 1.051 28 S CB -1.413 61.891 63.200 0.174 0.000 0.898 28 S HN 0.822 nan 8.310 nan 0.000 0.472 29 G N -0.543 108.484 108.800 0.379 0.000 3.528 29 G HA2 0.488 4.448 3.960 -0.001 0.000 0.266 29 G HA3 0.488 4.448 3.960 -0.001 0.000 0.266 29 G C -0.300 174.695 174.900 0.159 0.000 1.004 29 G CA 0.571 45.859 45.100 0.314 0.000 0.853 29 G HN 0.838 nan 8.290 nan 0.000 0.501 30 V N 2.321 122.343 119.914 0.179 0.000 2.488 30 V HA 0.356 4.475 4.120 -0.001 0.000 0.293 30 V C 0.331 176.505 176.094 0.134 0.000 1.027 30 V CA -0.842 61.555 62.300 0.162 0.000 0.862 30 V CB 1.217 33.190 31.823 0.250 0.000 1.008 30 V HN 0.333 nan 8.190 nan 0.000 0.428 31 T N 4.211 118.815 114.554 0.083 0.000 2.813 31 T HA 0.413 4.762 4.350 -0.001 0.000 0.297 31 T C -2.278 172.466 174.700 0.073 0.000 1.036 31 T CA -1.282 60.850 62.100 0.053 0.000 1.044 31 T CB 0.467 69.336 68.868 0.001 0.000 0.993 31 T HN 0.418 nan 8.240 nan 0.000 0.535 32 P HA 0.132 nan 4.420 nan 0.000 0.270 32 P C -0.216 177.093 177.300 0.016 0.000 1.216 32 P CA -0.476 62.659 63.100 0.059 0.000 0.788 32 P CB 0.171 31.890 31.700 0.031 0.000 0.883 33 V N -0.343 119.565 119.914 -0.011 0.000 2.539 33 V HA 0.440 4.559 4.120 -0.001 0.000 0.292 33 V C -0.238 175.808 176.094 -0.079 0.000 1.045 33 V CA -0.332 61.900 62.300 -0.114 0.000 0.945 33 V CB 0.974 32.656 31.823 -0.236 0.000 0.993 33 V HN 0.368 nan 8.190 nan 0.000 0.464 34 K N 2.916 123.252 120.400 -0.107 0.000 2.303 34 K HA 0.559 4.878 4.320 -0.001 0.000 0.233 34 K C -1.320 175.147 176.600 -0.222 0.000 1.046 34 K CA -0.879 55.350 56.287 -0.095 0.000 0.895 34 K CB 1.156 33.676 32.500 0.032 0.000 1.220 34 K HN 0.784 nan 8.250 nan 0.000 0.470 35 D N 1.378 121.629 120.400 -0.249 0.000 2.549 35 D HA 0.029 4.668 4.640 -0.001 0.000 0.251 35 D C 0.110 176.110 176.300 -0.500 0.000 1.153 35 D CA -0.276 53.550 54.000 -0.289 0.000 0.861 35 D CB 1.510 42.254 40.800 -0.093 0.000 1.207 35 D HN 0.562 nan 8.370 nan 0.000 0.543 36 Q N 2.964 122.337 119.800 -0.711 0.000 2.451 36 Q HA 0.020 4.359 4.340 -0.001 0.000 0.206 36 Q C 0.157 176.177 176.000 0.033 0.000 0.947 36 Q CA 0.154 55.557 55.803 -0.667 0.000 0.937 36 Q CB 0.172 28.453 28.738 -0.761 0.000 1.025 36 Q HN 0.259 nan 8.270 nan 0.000 0.511 37 K N 1.058 121.455 120.400 -0.005 0.000 1.970 37 K HA -0.289 4.030 4.320 -0.001 0.000 0.407 37 K C 0.207 176.800 176.600 -0.011 0.000 1.724 37 K CA 1.662 57.967 56.287 0.031 0.000 0.807 37 K CB -1.599 30.983 32.500 0.136 0.000 1.153 37 K HN 0.754 nan 8.250 nan 0.000 0.789 38 N N 0.226 118.918 118.700 -0.013 0.000 2.535 38 N HA 0.075 4.814 4.740 -0.001 0.000 0.203 38 N C 0.486 175.998 175.510 0.002 0.000 1.301 38 N CA -0.055 52.974 53.050 -0.035 0.000 0.859 38 N CB -0.181 38.282 38.487 -0.039 0.000 1.055 38 N HN 0.443 nan 8.380 nan 0.000 0.457 39 c N 0.524 119.157 118.600 0.054 0.000 2.329 39 c HA 0.596 5.165 4.570 -0.001 0.000 0.329 39 c C 1.472 175.638 174.090 0.127 0.000 1.275 39 c CA -0.703 55.682 56.329 0.094 0.000 1.726 39 c CB 0.062 42.644 42.510 0.121 0.000 2.291 39 c HN 0.475 nan 8.230 nan 0.000 0.514 40 G N 4.232 113.113 108.800 0.135 0.000 3.392 40 G HA2 0.162 4.121 3.960 -0.001 0.000 0.247 40 G HA3 0.162 4.121 3.960 -0.001 0.000 0.247 40 G C 0.888 175.943 174.900 0.258 0.000 1.161 40 G CA 0.459 45.663 45.100 0.173 0.000 1.739 40 G HN 1.159 nan 8.290 nan 0.000 0.619 41 S N -1.110 114.704 115.700 0.190 0.000 2.660 41 S HA -0.039 4.431 4.470 -0.001 0.000 0.227 41 S C 2.249 176.719 174.600 -0.218 0.000 0.948 41 S CA 0.159 58.351 58.200 -0.013 0.000 0.948 41 S CB -0.963 62.292 63.200 0.092 0.000 0.779 41 S HN 0.628 nan 8.310 nan 0.000 0.487 42 C N 1.746 121.032 119.300 -0.023 0.000 2.353 42 C HA -0.212 4.248 4.460 -0.001 0.000 0.272 42 C C 2.784 177.650 174.990 -0.206 0.000 1.165 42 C CA 1.046 59.991 59.018 -0.122 0.000 1.786 42 C CB -2.251 25.407 27.740 -0.136 0.000 2.071 42 C HN 0.900 nan 8.230 nan 0.000 0.451 43 W N 3.214 124.464 121.300 -0.083 0.000 2.290 43 W HA -0.190 4.469 4.660 -0.001 0.000 0.318 43 W C 2.330 178.743 176.519 -0.176 0.000 1.248 43 W CA 1.959 59.210 57.345 -0.156 0.000 1.263 43 W CB -1.873 27.498 29.460 -0.149 0.000 1.147 43 W HN 0.537 nan 8.180 nan 0.000 0.494 44 A N 1.488 123.457 122.820 -1.419 0.000 1.841 44 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 44 A C 1.982 179.165 177.584 -0.669 0.000 1.199 44 A CA 2.340 53.626 52.037 -1.252 0.000 0.621 44 A CB -1.581 16.508 19.000 -1.517 0.000 0.835 44 A HN 0.228 nan 8.150 nan 0.000 0.445 45 F N 0.278 119.881 119.950 -0.579 0.000 2.069 45 F HA -0.189 4.338 4.527 -0.001 0.000 0.298 45 F C 3.026 178.621 175.800 -0.342 0.000 1.113 45 F CA 1.679 59.424 58.000 -0.426 0.000 1.214 45 F CB -0.928 37.822 39.000 -0.417 0.000 0.978 45 F HN 0.266 nan 8.300 nan 0.000 0.474 46 S N 0.108 115.725 115.700 -0.139 0.000 2.377 46 S HA -0.276 4.193 4.470 -0.001 0.000 0.224 46 S C 2.461 176.976 174.600 -0.141 0.000 1.042 46 S CA 2.467 60.572 58.200 -0.159 0.000 1.086 46 S CB -0.918 62.169 63.200 -0.189 0.000 0.995 46 S HN 0.500 nan 8.310 nan 0.000 0.428 47 S N 1.910 117.468 115.700 -0.238 0.000 2.365 47 S HA -0.109 4.360 4.470 -0.001 0.000 0.225 47 S C 1.941 176.499 174.600 -0.071 0.000 1.039 47 S CA 1.483 59.495 58.200 -0.314 0.000 1.033 47 S CB -0.915 61.837 63.200 -0.748 0.000 0.887 47 S HN 0.493 nan 8.310 nan 0.000 0.447 48 I N 3.040 123.499 120.570 -0.185 0.000 2.163 48 I HA -0.112 4.057 4.170 -0.001 0.000 0.243 48 I C 2.890 178.944 176.117 -0.105 0.000 1.085 48 I CA 1.600 62.800 61.300 -0.167 0.000 1.347 48 I CB -2.207 35.594 38.000 -0.332 0.000 1.044 48 I HN 0.504 nan 8.210 nan 0.000 0.408 49 G N 0.031 108.769 108.800 -0.105 0.000 2.446 49 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 49 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 49 G C 1.807 176.696 174.900 -0.019 0.000 1.168 49 G CA 1.087 46.147 45.100 -0.066 0.000 0.771 49 G HN 0.394 nan 8.290 nan 0.000 0.551 50 S N -0.216 115.502 115.700 0.030 0.000 2.387 50 S HA -0.144 4.325 4.470 -0.001 0.000 0.230 50 S C 2.459 177.088 174.600 0.049 0.000 1.035 50 S CA 1.245 59.484 58.200 0.065 0.000 1.014 50 S CB -0.276 63.040 63.200 0.194 0.000 0.836 50 S HN 0.193 nan 8.310 nan 0.000 0.466 51 V N 1.637 121.599 119.914 0.080 0.000 2.307 51 V HA -0.158 3.961 4.120 -0.001 0.000 0.245 51 V C 2.296 178.415 176.094 0.040 0.000 1.045 51 V CA 1.606 63.946 62.300 0.068 0.000 1.024 51 V CB -0.629 31.229 31.823 0.058 0.000 0.651 51 V HN 0.494 nan 8.190 nan 0.000 0.449 52 E N 0.073 120.245 120.200 -0.047 0.000 2.114 52 E HA -0.247 4.102 4.350 -0.001 0.000 0.199 52 E C 2.391 178.998 176.600 0.012 0.000 1.008 52 E CA 1.800 58.156 56.400 -0.073 0.000 0.810 52 E CB -0.268 29.373 29.700 -0.099 0.000 0.739 52 E HN 0.520 nan 8.360 nan 0.000 0.456 53 S N 0.712 116.406 115.700 -0.009 0.000 2.353 53 S HA -0.195 4.275 4.470 -0.001 0.000 0.222 53 S C 1.892 176.460 174.600 -0.054 0.000 1.035 53 S CA 1.007 59.177 58.200 -0.050 0.000 1.025 53 S CB -0.212 62.913 63.200 -0.126 0.000 0.902 53 S HN 0.231 nan 8.310 nan 0.000 0.440 54 Q N -0.035 119.748 119.800 -0.028 0.000 2.152 54 Q HA -0.145 4.195 4.340 -0.001 0.000 0.206 54 Q C 1.903 177.930 176.000 0.045 0.000 0.985 54 Q CA 1.622 57.409 55.803 -0.026 0.000 0.863 54 Q CB -0.610 28.136 28.738 0.014 0.000 0.904 54 Q HN 0.627 nan 8.270 nan 0.000 0.422 55 Y N 0.316 120.591 120.300 -0.041 0.000 2.163 55 Y HA -0.114 4.435 4.550 -0.001 0.000 0.288 55 Y C 2.445 178.343 175.900 -0.004 0.000 1.136 55 Y CA 0.974 59.071 58.100 -0.005 0.000 1.147 55 Y CB -0.836 37.623 38.460 -0.002 0.000 0.987 55 Y HN 0.132 nan 8.280 nan 0.000 0.509 56 A N -0.062 122.847 122.820 0.148 0.000 1.948 56 A HA -0.182 4.138 4.320 -0.001 0.000 0.220 56 A C 2.158 179.790 177.584 0.079 0.000 1.177 56 A CA 2.077 54.170 52.037 0.094 0.000 0.636 56 A CB -0.948 18.097 19.000 0.074 0.000 0.815 56 A HN 0.476 nan 8.150 nan 0.000 0.449 57 I N -2.470 118.117 120.570 0.028 0.000 2.490 57 I HA -0.032 4.137 4.170 -0.001 0.000 0.234 57 I C 2.532 178.668 176.117 0.032 0.000 1.066 57 I CA 0.540 61.859 61.300 0.031 0.000 1.405 57 I CB -0.410 37.505 38.000 -0.142 0.000 1.191 57 I HN 0.051 nan 8.210 nan 0.000 0.433 58 R N 1.405 121.890 120.500 -0.024 0.000 2.105 58 R HA -0.075 4.264 4.340 -0.001 0.000 0.239 58 R C 1.495 177.775 176.300 -0.033 0.000 1.135 58 R CA 1.342 57.432 56.100 -0.016 0.000 0.967 58 R CB -0.263 30.005 30.300 -0.053 0.000 0.861 58 R HN 0.207 nan 8.270 nan 0.000 0.442 59 K N -0.101 120.254 120.400 -0.075 0.000 2.414 59 K HA 0.110 4.430 4.320 -0.001 0.000 0.204 59 K C -0.314 176.290 176.600 0.007 0.000 1.026 59 K CA -0.291 55.954 56.287 -0.070 0.000 1.108 59 K CB 0.146 32.529 32.500 -0.194 0.000 0.855 59 K HN 0.085 nan 8.250 nan 0.000 0.517 60 N N 2.567 121.289 118.700 0.036 0.000 2.678 60 N HA -0.245 4.495 4.740 -0.001 0.000 0.268 60 N C -0.967 174.589 175.510 0.076 0.000 1.010 60 N CA 0.870 53.959 53.050 0.066 0.000 0.784 60 N CB -0.755 37.772 38.487 0.066 0.000 0.905 60 N HN 0.249 nan 8.380 nan 0.000 0.552 61 K N 1.300 121.760 120.400 0.100 0.000 2.507 61 K HA 0.424 4.743 4.320 -0.001 0.000 0.251 61 K C -1.156 175.506 176.600 0.104 0.000 0.943 61 K CA -0.906 55.452 56.287 0.118 0.000 0.794 61 K CB 0.871 33.482 32.500 0.186 0.000 1.188 61 K HN 0.245 nan 8.250 nan 0.000 0.428 62 L N 6.220 127.476 121.223 0.054 0.000 2.260 62 L HA 0.531 4.870 4.340 -0.001 0.000 0.289 62 L C -1.235 175.607 176.870 -0.048 0.000 1.057 62 L CA -0.584 54.265 54.840 0.015 0.000 0.811 62 L CB 0.605 42.673 42.059 0.016 0.000 1.184 62 L HN 0.729 nan 8.230 nan 0.000 0.429 63 I N 4.131 124.628 120.570 -0.122 0.000 2.644 63 I HA 0.439 4.608 4.170 -0.001 0.000 0.291 63 I C -0.464 175.479 176.117 -0.289 0.000 1.180 63 I CA -0.013 61.117 61.300 -0.282 0.000 1.040 63 I CB 2.419 40.076 38.000 -0.571 0.000 1.255 63 I HN 0.674 nan 8.210 nan 0.000 0.422 64 T N 6.281 120.684 114.554 -0.253 0.000 2.795 64 T HA 0.770 5.119 4.350 -0.001 0.000 0.282 64 T C -0.260 174.289 174.700 -0.253 0.000 0.980 64 T CA -0.663 61.310 62.100 -0.212 0.000 1.012 64 T CB 0.863 69.651 68.868 -0.134 0.000 0.936 64 T HN 0.493 nan 8.240 nan 0.000 0.457 65 L N 2.035 123.104 121.223 -0.258 0.000 2.334 65 L HA 0.584 4.924 4.340 -0.001 0.000 0.270 65 L C 0.762 177.480 176.870 -0.252 0.000 1.018 65 L CA -1.235 53.458 54.840 -0.245 0.000 0.811 65 L CB 1.900 43.808 42.059 -0.253 0.000 1.271 65 L HN 0.707 nan 8.230 nan 0.000 0.443 66 S N 0.077 115.634 115.700 -0.238 0.000 2.481 66 S HA 0.094 4.563 4.470 -0.001 0.000 0.276 66 S C 0.631 174.965 174.600 -0.444 0.000 1.247 66 S CA -0.357 57.657 58.200 -0.310 0.000 1.053 66 S CB 0.585 63.587 63.200 -0.329 0.000 0.925 66 S HN 0.640 nan 8.310 nan 0.000 0.491 67 E N 3.025 122.899 120.200 -0.543 0.000 2.250 67 E HA -0.004 4.346 4.350 -0.001 0.000 0.192 67 E C 1.836 178.152 176.600 -0.473 0.000 0.986 67 E CA 0.268 56.243 56.400 -0.707 0.000 0.849 67 E CB -0.055 28.812 29.700 -1.388 0.000 0.797 67 E HN 0.665 nan 8.360 nan 0.000 0.482 68 Q N 1.353 120.972 119.800 -0.301 0.000 2.030 68 Q HA -0.243 4.096 4.340 -0.001 0.000 0.204 68 Q C 1.967 177.653 176.000 -0.523 0.000 0.986 68 Q CA 2.104 57.752 55.803 -0.259 0.000 0.843 68 Q CB -0.198 28.456 28.738 -0.140 0.000 0.904 68 Q HN 0.369 nan 8.270 nan 0.000 0.420 69 E N -0.596 118.983 120.200 -1.034 0.000 2.070 69 E HA -0.228 4.122 4.350 -0.001 0.000 0.197 69 E C 1.993 178.335 176.600 -0.431 0.000 1.004 69 E CA 1.411 57.217 56.400 -0.991 0.000 0.805 69 E CB -0.277 28.866 29.700 -0.927 0.000 0.744 69 E HN 0.446 nan 8.360 nan 0.000 0.451 70 L N 0.164 121.162 121.223 -0.375 0.000 1.994 70 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 70 L C 2.625 179.453 176.870 -0.069 0.000 1.071 70 L CA 1.064 55.771 54.840 -0.221 0.000 0.745 70 L CB -0.457 41.423 42.059 -0.299 0.000 0.892 70 L HN 0.165 nan 8.230 nan 0.000 0.431 71 V N 0.171 119.992 119.914 -0.155 0.000 2.317 71 V HA -0.358 3.761 4.120 -0.001 0.000 0.251 71 V C 1.991 178.125 176.094 0.066 0.000 1.065 71 V CA 2.192 64.523 62.300 0.051 0.000 1.049 71 V CB -0.490 31.312 31.823 -0.035 0.000 0.651 71 V HN 0.489 nan 8.190 nan 0.000 0.450 72 D N -1.409 118.963 120.400 -0.046 0.000 2.277 72 D HA -0.035 4.604 4.640 -0.001 0.000 0.208 72 D C 1.644 177.859 176.300 -0.142 0.000 0.962 72 D CA 1.370 55.361 54.000 -0.014 0.000 0.865 72 D CB -0.019 40.819 40.800 0.063 0.000 0.939 72 D HN 0.577 nan 8.370 nan 0.000 0.510 73 c N -0.697 117.708 118.600 -0.325 0.000 3.559 73 c HA 0.252 4.822 4.570 -0.001 0.000 0.314 73 c C 1.130 174.589 174.090 -1.050 0.000 1.419 73 c CA -0.844 55.007 56.329 -0.796 0.000 1.775 73 c CB -0.454 41.788 42.510 -0.447 0.000 2.430 73 c HN 0.083 nan 8.230 nan 0.000 0.686 74 S N 1.197 116.605 115.700 -0.485 0.000 2.498 74 S HA 0.288 4.757 4.470 -0.001 0.000 0.314 74 S C 0.431 174.792 174.600 -0.398 0.000 1.141 74 S CA -0.229 57.761 58.200 -0.351 0.000 1.087 74 S CB -0.434 62.720 63.200 -0.076 0.000 1.178 74 S HN 0.391 nan 8.310 nan 0.000 0.533 75 F N 3.361 123.221 119.950 -0.151 0.000 2.710 75 F HA 0.257 4.783 4.527 -0.001 0.000 0.298 75 F C 1.971 177.577 175.800 -0.323 0.000 1.137 75 F CA 0.264 58.138 58.000 -0.209 0.000 1.444 75 F CB -0.094 38.829 39.000 -0.129 0.000 1.111 75 F HN 0.518 nan 8.300 nan 0.000 0.580 76 K N 0.148 120.445 120.400 -0.172 0.000 2.458 76 K HA 0.063 4.383 4.320 -0.001 0.000 0.194 76 K C 0.076 176.385 176.600 -0.484 0.000 1.024 76 K CA 0.158 56.291 56.287 -0.258 0.000 1.108 76 K CB -0.099 32.297 32.500 -0.173 0.000 0.846 76 K HN 0.165 nan 8.250 nan 0.000 0.518 77 N N -0.590 117.726 118.700 -0.641 0.000 2.629 77 N HA 0.225 4.964 4.740 -0.001 0.000 0.279 77 N C -0.632 174.323 175.510 -0.924 0.000 1.344 77 N CA -0.517 51.988 53.050 -0.907 0.000 0.789 77 N CB 0.895 38.598 38.487 -1.307 0.000 1.508 77 N HN -0.077 nan 8.380 nan 0.000 0.516 78 Y N 0.118 120.193 120.300 -0.376 0.000 2.734 78 Y HA 0.328 4.877 4.550 -0.001 0.000 0.278 78 Y C 1.482 177.403 175.900 0.036 0.000 1.108 78 Y CA -0.045 57.986 58.100 -0.115 0.000 1.211 78 Y CB 0.126 38.529 38.460 -0.096 0.000 1.182 78 Y HN 0.820 nan 8.280 nan 0.000 0.547 79 G N 0.222 109.159 108.800 0.230 0.000 2.596 79 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.295 79 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.295 79 G C 1.124 176.300 174.900 0.459 0.000 1.240 79 G CA 0.232 45.576 45.100 0.406 0.000 0.985 79 G HN 0.384 nan 8.290 nan 0.000 0.555 80 c N 1.215 119.984 118.600 0.282 0.000 2.460 80 c HA 0.098 4.667 4.570 -0.001 0.000 0.291 80 c C 2.024 176.244 174.090 0.216 0.000 1.493 80 c CA 0.972 57.442 56.329 0.234 0.000 1.748 80 c CB -1.474 41.114 42.510 0.131 0.000 1.656 80 c HN 0.544 nan 8.230 nan 0.000 0.576 81 N N 0.558 119.392 118.700 0.222 0.000 2.251 81 N HA 0.298 5.037 4.740 -0.001 0.000 0.217 81 N C 0.645 176.246 175.510 0.152 0.000 1.124 81 N CA 0.850 53.988 53.050 0.147 0.000 0.843 81 N CB 0.486 39.029 38.487 0.093 0.000 1.024 81 N HN 0.614 nan 8.380 nan 0.000 0.501 82 G N -1.352 107.609 108.800 0.269 0.000 2.555 82 G HA2 0.323 4.282 3.960 -0.001 0.000 0.686 82 G HA3 0.323 4.282 3.960 -0.001 0.000 0.686 82 G C -0.460 174.271 174.900 -0.283 0.000 1.275 82 G CA -0.600 44.601 45.100 0.169 0.000 0.871 82 G HN 0.465 nan 8.290 nan 0.000 0.603 83 G N -1.169 107.261 108.800 -0.617 0.000 2.495 83 G HA2 0.678 4.637 3.960 -0.001 0.000 0.294 83 G HA3 0.678 4.637 3.960 -0.001 0.000 0.294 83 G C -1.740 172.868 174.900 -0.486 0.000 1.397 83 G CA -0.643 43.774 45.100 -1.138 0.000 0.790 83 G HN 1.210 nan 8.290 nan 0.000 0.486 84 L N 0.822 121.787 121.223 -0.430 0.000 2.346 84 L HA 0.517 4.857 4.340 -0.001 0.000 0.274 84 L C 1.674 178.402 176.870 -0.237 0.000 1.007 84 L CA -0.674 54.037 54.840 -0.215 0.000 0.818 84 L CB 1.426 43.371 42.059 -0.190 0.000 1.284 84 L HN 0.685 nan 8.230 nan 0.000 0.424 85 I N 2.134 122.569 120.570 -0.225 0.000 2.099 85 I HA -0.344 3.825 4.170 -0.001 0.000 0.239 85 I C 2.174 177.798 176.117 -0.821 0.000 1.066 85 I CA 1.571 62.608 61.300 -0.437 0.000 1.324 85 I CB -0.026 37.812 38.000 -0.270 0.000 1.037 85 I HN 0.817 nan 8.210 nan 0.000 0.401 86 N N 1.209 119.363 118.700 -0.909 0.000 2.104 86 N HA -0.240 4.500 4.740 -0.001 0.000 0.190 86 N C 1.416 176.553 175.510 -0.621 0.000 1.024 86 N CA 1.739 54.148 53.050 -1.068 0.000 0.853 86 N CB -1.102 36.812 38.487 -0.955 0.000 1.008 86 N HN 0.338 nan 8.380 nan 0.000 0.424 87 N N 1.721 120.172 118.700 -0.414 0.000 2.061 87 N HA -0.107 4.633 4.740 -0.001 0.000 0.193 87 N C 1.884 177.222 175.510 -0.286 0.000 1.030 87 N CA 1.843 54.716 53.050 -0.295 0.000 0.856 87 N CB -0.782 37.522 38.487 -0.306 0.000 1.023 87 N HN 0.495 nan 8.380 nan 0.000 0.424 88 A N 0.984 123.611 122.820 -0.320 0.000 1.859 88 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 88 A C 2.042 179.501 177.584 -0.208 0.000 1.198 88 A CA 1.463 53.385 52.037 -0.191 0.000 0.629 88 A CB -1.120 17.782 19.000 -0.163 0.000 0.830 88 A HN 0.188 nan 8.150 nan 0.000 0.446 89 F N -0.042 119.723 119.950 -0.308 0.000 2.091 89 F HA -0.181 4.345 4.527 -0.001 0.000 0.299 89 F C 2.316 178.003 175.800 -0.189 0.000 1.103 89 F CA 1.651 59.455 58.000 -0.326 0.000 1.228 89 F CB -1.208 37.354 39.000 -0.730 0.000 0.984 89 F HN 0.297 nan 8.300 nan 0.000 0.477 90 E N 0.559 120.739 120.200 -0.034 0.000 2.035 90 E HA -0.247 4.102 4.350 -0.001 0.000 0.204 90 E C 1.832 178.451 176.600 0.032 0.000 1.025 90 E CA 2.123 58.553 56.400 0.051 0.000 0.835 90 E CB -0.484 29.213 29.700 -0.004 0.000 0.764 90 E HN 0.311 nan 8.360 nan 0.000 0.457 91 D N -0.962 119.422 120.400 -0.027 0.000 2.182 91 D HA -0.153 4.486 4.640 -0.001 0.000 0.201 91 D C 1.893 178.184 176.300 -0.015 0.000 0.986 91 D CA 0.959 54.935 54.000 -0.039 0.000 0.847 91 D CB -0.054 40.686 40.800 -0.099 0.000 0.942 91 D HN 0.215 nan 8.370 nan 0.000 0.467 92 M N -0.250 119.357 119.600 0.013 0.000 2.065 92 M HA -0.162 4.317 4.480 -0.001 0.000 0.259 92 M C 2.109 178.437 176.300 0.047 0.000 1.069 92 M CA 1.306 56.627 55.300 0.034 0.000 1.110 92 M CB -0.285 32.373 32.600 0.097 0.000 1.328 92 M HN 0.091 nan 8.290 nan 0.000 0.405 93 I N -0.305 120.310 120.570 0.075 0.000 2.226 93 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 93 I C 2.453 178.600 176.117 0.049 0.000 1.100 93 I CA 1.140 62.484 61.300 0.073 0.000 1.374 93 I CB -0.553 37.510 38.000 0.104 0.000 1.057 93 I HN 0.307 nan 8.210 nan 0.000 0.413 94 E N 0.817 121.042 120.200 0.041 0.000 2.085 94 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 94 E C 2.170 178.785 176.600 0.024 0.000 0.994 94 E CA 1.371 57.791 56.400 0.032 0.000 0.801 94 E CB -0.250 29.466 29.700 0.026 0.000 0.743 94 E HN 0.501 nan 8.360 nan 0.000 0.453 95 L N -0.293 120.936 121.223 0.010 0.000 2.599 95 L HA 0.127 4.466 4.340 -0.001 0.000 0.230 95 L C 1.024 177.903 176.870 0.014 0.000 1.141 95 L CA 0.315 55.159 54.840 0.006 0.000 0.877 95 L CB -0.204 41.843 42.059 -0.020 0.000 1.009 95 L HN 0.098 nan 8.230 nan 0.000 0.447 96 G N 0.739 109.552 108.800 0.022 0.000 2.370 96 G HA2 0.041 4.000 3.960 -0.001 0.000 0.293 96 G HA3 0.041 4.000 3.960 -0.001 0.000 0.293 96 G C 0.559 175.471 174.900 0.019 0.000 0.992 96 G CA 0.179 45.293 45.100 0.023 0.000 1.247 96 G HN 0.815 nan 8.290 nan 0.000 0.505 97 G N -1.221 107.596 108.800 0.028 0.000 2.777 97 G HA2 0.214 4.174 3.960 -0.001 0.000 0.686 97 G HA3 0.214 4.174 3.960 -0.001 0.000 0.686 97 G C -0.405 174.506 174.900 0.018 0.000 1.177 97 G CA -0.190 44.928 45.100 0.029 0.000 0.775 97 G HN 1.278 nan 8.290 nan 0.000 0.613 98 I N 1.041 121.624 120.570 0.021 0.000 2.577 98 I HA 0.536 4.706 4.170 -0.001 0.000 0.305 98 I C 1.289 177.436 176.117 0.049 0.000 0.986 98 I CA -0.437 60.857 61.300 -0.010 0.000 1.189 98 I CB 1.612 39.566 38.000 -0.076 0.000 1.355 98 I HN 0.820 nan 8.210 nan 0.000 0.476 99 c N 5.088 123.713 118.600 0.042 0.000 2.563 99 c HA 0.320 4.889 4.570 -0.001 0.000 0.358 99 c C -2.167 171.958 174.090 0.057 0.000 1.336 99 c CA -0.553 55.841 56.329 0.107 0.000 2.454 99 c CB 0.061 42.680 42.510 0.182 0.000 2.448 99 c HN 0.497 nan 8.230 nan 0.000 0.670 100 P HA 0.157 nan 4.420 nan 0.000 0.281 100 P C 0.088 177.377 177.300 -0.018 0.000 1.252 100 P CA 0.236 63.321 63.100 -0.025 0.000 0.778 100 P CB 0.507 32.212 31.700 0.009 0.000 0.895 101 D N 3.203 123.555 120.400 -0.081 0.000 2.263 101 D HA -0.221 4.419 4.640 -0.001 0.000 0.193 101 D C 2.052 178.354 176.300 0.003 0.000 1.013 101 D CA 2.426 56.389 54.000 -0.061 0.000 0.892 101 D CB -0.448 40.297 40.800 -0.092 0.000 0.909 101 D HN 0.524 nan 8.370 nan 0.000 0.449 102 G N -0.273 108.526 108.800 -0.000 0.000 2.404 102 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.215 102 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.215 102 G C 1.297 176.224 174.900 0.045 0.000 1.174 102 G CA 0.843 45.956 45.100 0.021 0.000 0.780 102 G HN 0.242 nan 8.290 nan 0.000 0.537 103 D N -1.270 119.166 120.400 0.060 0.000 2.348 103 D HA -0.009 4.630 4.640 -0.001 0.000 0.216 103 D C -0.102 176.257 176.300 0.098 0.000 0.970 103 D CA 0.554 54.593 54.000 0.065 0.000 0.889 103 D CB 0.231 41.072 40.800 0.069 0.000 0.912 103 D HN 0.471 nan 8.370 nan 0.000 0.524 104 Y N 1.056 121.348 120.300 -0.013 0.000 2.513 104 Y HA 0.186 4.736 4.550 -0.001 0.000 0.341 104 Y C -2.450 173.442 175.900 -0.013 0.000 1.075 104 Y CA -2.123 55.967 58.100 -0.017 0.000 1.190 104 Y CB 1.431 39.874 38.460 -0.027 0.000 1.111 104 Y HN -0.188 nan 8.280 nan 0.000 0.644 105 P HA -0.134 nan 4.420 nan 0.000 0.268 105 P C -0.729 176.692 177.300 0.202 0.000 1.208 105 P CA 0.409 63.608 63.100 0.164 0.000 0.777 105 P CB 1.175 32.941 31.700 0.109 0.000 0.875 106 Y N 2.682 122.996 120.300 0.023 0.000 2.326 106 Y HA 0.258 4.807 4.550 -0.001 0.000 0.333 106 Y C 1.089 177.017 175.900 0.047 0.000 1.240 106 Y CA 0.327 58.434 58.100 0.013 0.000 1.365 106 Y CB 0.721 39.201 38.460 0.034 0.000 1.289 106 Y HN 0.223 nan 8.280 nan 0.000 0.548 107 V N 1.102 120.744 119.914 -0.453 0.000 3.399 107 V HA 0.236 4.356 4.120 -0.001 0.000 0.357 107 V C 0.389 176.187 176.094 -0.493 0.000 1.480 107 V CA 0.094 62.212 62.300 -0.304 0.000 1.263 107 V CB -1.173 30.570 31.823 -0.133 0.000 1.103 107 V HN 1.179 nan 8.190 nan 0.000 0.533 108 S N 2.336 117.325 115.700 -1.184 0.000 3.927 108 S HA -0.434 4.035 4.470 -0.001 0.000 0.618 108 S C 1.091 175.505 174.600 -0.309 0.000 2.201 108 S CA 1.995 59.749 58.200 -0.742 0.000 4.160 108 S CB -2.015 61.065 63.200 -0.200 0.000 0.266 108 S HN 1.626 nan 8.310 nan 0.000 0.760 109 D N 2.868 123.190 120.400 -0.130 0.000 2.371 109 D HA 0.377 5.017 4.640 -0.001 0.000 0.221 109 D C 0.797 177.066 176.300 -0.052 0.000 0.986 109 D CA 0.836 54.801 54.000 -0.057 0.000 0.899 109 D CB -0.996 39.791 40.800 -0.021 0.000 0.902 109 D HN 1.110 nan 8.370 nan 0.000 0.530 110 A N 1.826 124.600 122.820 -0.077 0.000 2.477 110 A HA 0.364 4.684 4.320 -0.001 0.000 0.246 110 A C -1.810 175.754 177.584 -0.034 0.000 1.078 110 A CA -1.021 50.987 52.037 -0.049 0.000 0.770 110 A CB -0.249 18.719 19.000 -0.054 0.000 1.011 110 A HN 0.174 nan 8.150 nan 0.000 0.494 111 P HA 0.047 nan 4.420 nan 0.000 0.267 111 P C -0.772 176.531 177.300 0.005 0.000 1.200 111 P CA -0.052 63.051 63.100 0.004 0.000 0.772 111 P CB 0.529 32.233 31.700 0.008 0.000 0.855 112 N N 2.067 120.781 118.700 0.025 0.000 2.554 112 N HA 0.162 4.901 4.740 -0.001 0.000 0.271 112 N C -1.016 174.533 175.510 0.065 0.000 1.081 112 N CA -0.415 52.657 53.050 0.036 0.000 0.994 112 N CB 1.314 39.827 38.487 0.043 0.000 1.641 112 N HN 0.252 nan 8.380 nan 0.000 0.511 113 L N 1.899 123.154 121.223 0.054 0.000 2.397 113 L HA 0.312 4.651 4.340 -0.001 0.000 0.271 113 L C 1.260 178.194 176.870 0.107 0.000 1.148 113 L CA -0.617 54.266 54.840 0.071 0.000 0.825 113 L CB 0.826 42.909 42.059 0.041 0.000 1.117 113 L HN 0.530 nan 8.230 nan 0.000 0.456 114 c N 3.938 122.623 118.600 0.142 0.000 2.662 114 c HA 0.210 4.779 4.570 -0.001 0.000 0.420 114 c C 0.451 174.622 174.090 0.135 0.000 1.314 114 c CA -0.178 56.257 56.329 0.177 0.000 1.963 114 c CB -0.078 42.520 42.510 0.145 0.000 2.686 114 c HN 0.899 nan 8.230 nan 0.000 0.609 115 N N 4.370 123.164 118.700 0.156 0.000 2.751 115 N HA 0.131 4.870 4.740 -0.001 0.000 0.238 115 N C 0.503 176.062 175.510 0.081 0.000 1.351 115 N CA -0.468 52.608 53.050 0.044 0.000 0.751 115 N CB 0.447 38.870 38.487 -0.107 0.000 1.342 115 N HN 0.807 nan 8.380 nan 0.000 0.540 116 I N -2.125 118.506 120.570 0.102 0.000 2.953 116 I HA -0.040 4.129 4.170 -0.001 0.000 0.271 116 I C -0.119 176.035 176.117 0.063 0.000 1.286 116 I CA 1.201 62.561 61.300 0.100 0.000 1.449 116 I CB 0.140 38.180 38.000 0.067 0.000 1.086 116 I HN 0.011 nan 8.210 nan 0.000 0.483 117 D N 1.462 121.876 120.400 0.023 0.000 2.325 117 D HA 0.069 4.709 4.640 -0.001 0.000 0.225 117 D C 1.704 177.992 176.300 -0.021 0.000 1.096 117 D CA 0.129 54.131 54.000 0.004 0.000 0.844 117 D CB -0.017 40.780 40.800 -0.005 0.000 0.925 117 D HN 0.449 nan 8.370 nan 0.000 0.513 118 R N 0.030 120.499 120.500 -0.051 0.000 2.328 118 R HA -0.014 4.325 4.340 -0.001 0.000 0.207 118 R C 0.884 177.174 176.300 -0.017 0.000 1.056 118 R CA 0.394 56.433 56.100 -0.102 0.000 1.016 118 R CB -0.201 29.916 30.300 -0.305 0.000 0.872 118 R HN 0.312 nan 8.270 nan 0.000 0.471 119 c N -4.575 114.041 118.600 0.027 0.000 3.340 119 c HA 0.562 5.131 4.570 -0.001 0.000 0.333 119 c C 1.196 175.306 174.090 0.033 0.000 1.464 119 c CA -0.716 55.639 56.329 0.044 0.000 1.337 119 c CB 1.850 44.411 42.510 0.085 0.000 1.740 119 c HN 0.145 nan 8.230 nan 0.000 0.450 120 T N -1.410 113.164 114.554 0.033 0.000 2.989 120 T HA 0.255 4.604 4.350 -0.001 0.000 0.250 120 T C 0.080 174.777 174.700 -0.005 0.000 0.981 120 T CA 0.307 62.415 62.100 0.013 0.000 0.980 120 T CB -0.090 68.784 68.868 0.011 0.000 1.133 120 T HN 0.742 nan 8.240 nan 0.000 0.489 121 E N 2.463 122.668 120.200 0.009 0.000 2.081 121 E HA 0.348 4.698 4.350 -0.001 0.000 0.281 121 E C -0.762 175.780 176.600 -0.098 0.000 0.986 121 E CA -0.005 56.351 56.400 -0.074 0.000 0.796 121 E CB 1.003 30.703 29.700 0.001 0.000 1.085 121 E HN 0.385 nan 8.360 nan 0.000 0.398 122 K N 3.188 123.471 120.400 -0.194 0.000 2.235 122 K HA 0.305 4.625 4.320 -0.001 0.000 0.266 122 K C -0.821 175.619 176.600 -0.267 0.000 0.980 122 K CA -0.631 55.594 56.287 -0.103 0.000 0.849 122 K CB 1.202 33.682 32.500 -0.033 0.000 1.098 122 K HN 0.351 nan 8.250 nan 0.000 0.445 123 Y N 0.800 121.078 120.300 -0.037 0.000 2.353 123 Y HA 0.351 4.901 4.550 -0.001 0.000 0.340 123 Y C 0.946 176.831 175.900 -0.025 0.000 0.972 123 Y CA -0.528 57.543 58.100 -0.049 0.000 1.157 123 Y CB 1.589 39.855 38.460 -0.323 0.000 1.157 123 Y HN 0.718 nan 8.280 nan 0.000 0.495 124 G N 2.983 111.880 108.800 0.162 0.000 2.971 124 G HA2 0.772 4.731 3.960 -0.001 0.000 0.235 124 G HA3 0.772 4.731 3.960 -0.001 0.000 0.235 124 G C -1.052 173.966 174.900 0.196 0.000 1.351 124 G CA -0.989 44.191 45.100 0.133 0.000 1.039 124 G HN 0.680 nan 8.290 nan 0.000 0.563 125 I N -3.100 117.547 120.570 0.129 0.000 2.686 125 I HA 0.558 4.727 4.170 -0.001 0.000 0.295 125 I C 0.591 176.749 176.117 0.068 0.000 1.114 125 I CA -0.970 60.393 61.300 0.105 0.000 1.038 125 I CB 2.880 40.913 38.000 0.055 0.000 1.238 125 I HN 0.584 nan 8.210 nan 0.000 0.420 126 K N 2.678 123.105 120.400 0.046 0.000 2.155 126 K HA 0.022 4.341 4.320 -0.001 0.000 0.203 126 K C 0.403 177.022 176.600 0.031 0.000 1.052 126 K CA 1.281 57.587 56.287 0.031 0.000 0.948 126 K CB 0.166 32.676 32.500 0.016 0.000 0.728 126 K HN 0.858 nan 8.250 nan 0.000 0.448 127 N N -2.362 116.355 118.700 0.029 0.000 3.405 127 N HA 0.082 4.821 4.740 -0.001 0.000 0.292 127 N C -2.188 173.347 175.510 0.043 0.000 1.456 127 N CA -0.668 52.402 53.050 0.034 0.000 0.861 127 N CB 0.544 39.013 38.487 -0.029 0.000 1.643 127 N HN -0.003 nan 8.380 nan 0.000 0.474 128 Y N -0.082 120.161 120.300 -0.095 0.000 2.513 128 Y HA 0.686 5.236 4.550 -0.001 0.000 0.340 128 Y C -1.723 174.197 175.900 0.034 0.000 1.055 128 Y CA -1.113 56.889 58.100 -0.163 0.000 1.020 128 Y CB 0.783 39.011 38.460 -0.387 0.000 1.301 128 Y HN 0.630 nan 8.280 nan 0.000 0.453 129 L N 2.615 123.932 121.223 0.156 0.000 2.334 129 L HA 0.766 5.105 4.340 -0.001 0.000 0.270 129 L C -0.512 176.543 176.870 0.308 0.000 1.018 129 L CA -0.713 54.216 54.840 0.149 0.000 0.811 129 L CB 2.088 44.229 42.059 0.137 0.000 1.271 129 L HN 0.855 nan 8.230 nan 0.000 0.443 130 S N 3.241 119.041 115.700 0.167 0.000 2.505 130 S HA 0.243 4.712 4.470 -0.001 0.000 0.280 130 S C -0.525 173.970 174.600 -0.175 0.000 1.197 130 S CA -0.581 57.560 58.200 -0.097 0.000 1.138 130 S CB 0.599 63.734 63.200 -0.109 0.000 1.010 130 S HN 0.582 nan 8.310 nan 0.000 0.480 131 V N 6.933 126.719 119.914 -0.214 0.000 2.673 131 V HA 0.360 4.479 4.120 -0.001 0.000 0.303 131 V C -2.306 173.552 176.094 -0.393 0.000 1.046 131 V CA -1.464 60.612 62.300 -0.373 0.000 1.126 131 V CB 0.334 31.990 31.823 -0.279 0.000 0.934 131 V HN 0.674 nan 8.190 nan 0.000 0.487 132 P HA 0.067 nan 4.420 nan 0.000 0.267 132 P C 0.509 177.686 177.300 -0.205 0.000 1.200 132 P CA 0.191 63.120 63.100 -0.287 0.000 0.772 132 P CB 0.375 31.907 31.700 -0.281 0.000 0.855 133 D N 1.361 121.682 120.400 -0.131 0.000 2.228 133 D HA -0.170 4.469 4.640 -0.001 0.000 0.203 133 D C 0.227 176.494 176.300 -0.055 0.000 0.988 133 D CA 1.421 55.369 54.000 -0.086 0.000 0.864 133 D CB -0.414 40.355 40.800 -0.051 0.000 0.928 133 D HN 0.510 nan 8.370 nan 0.000 0.469 134 N N -0.704 117.966 118.700 -0.050 0.000 2.741 134 N HA 0.187 4.926 4.740 -0.001 0.000 0.310 134 N C 0.062 175.558 175.510 -0.023 0.000 1.295 134 N CA -0.788 52.258 53.050 -0.006 0.000 0.893 134 N CB 0.909 39.404 38.487 0.013 0.000 1.247 134 N HN -0.089 nan 8.380 nan 0.000 0.596 135 K N -2.134 118.291 120.400 0.042 0.000 3.274 135 K HA -0.192 4.127 4.320 -0.001 0.000 0.300 135 K C 0.115 176.741 176.600 0.045 0.000 1.230 135 K CA 0.402 56.735 56.287 0.076 0.000 0.884 135 K CB -0.947 31.574 32.500 0.035 0.000 1.242 135 K HN 0.520 nan 8.250 nan 0.000 0.467 136 L N 1.235 122.485 121.223 0.045 0.000 1.961 136 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 136 L C 2.028 178.986 176.870 0.147 0.000 1.072 136 L CA 2.079 56.951 54.840 0.054 0.000 0.749 136 L CB -0.456 41.636 42.059 0.054 0.000 0.889 136 L HN 0.213 nan 8.230 nan 0.000 0.432 137 K N -0.723 119.777 120.400 0.167 0.000 2.074 137 K HA -0.273 4.046 4.320 -0.001 0.000 0.209 137 K C 2.000 178.633 176.600 0.055 0.000 1.048 137 K CA 1.790 58.121 56.287 0.074 0.000 0.926 137 K CB -0.234 31.987 32.500 -0.465 0.000 0.713 137 K HN 0.460 nan 8.250 nan 0.000 0.444 138 E N 0.743 121.019 120.200 0.128 0.000 2.023 138 E HA -0.236 4.113 4.350 -0.001 0.000 0.196 138 E C 2.040 178.762 176.600 0.203 0.000 1.003 138 E CA 1.297 57.785 56.400 0.147 0.000 0.809 138 E CB -0.090 29.869 29.700 0.431 0.000 0.755 138 E HN 0.308 nan 8.360 nan 0.000 0.449 139 A N 1.332 124.315 122.820 0.271 0.000 1.865 139 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 139 A C 2.191 179.879 177.584 0.175 0.000 1.191 139 A CA 1.608 53.819 52.037 0.290 0.000 0.623 139 A CB -0.906 18.218 19.000 0.206 0.000 0.826 139 A HN 0.418 nan 8.150 nan 0.000 0.444 140 L N -0.445 120.884 121.223 0.177 0.000 2.081 140 L HA -0.161 4.178 4.340 -0.001 0.000 0.212 140 L C 2.362 179.397 176.870 0.277 0.000 1.080 140 L CA 2.135 57.126 54.840 0.251 0.000 0.754 140 L CB -0.833 41.462 42.059 0.393 0.000 0.893 140 L HN 0.340 nan 8.230 nan 0.000 0.433 141 R N -0.850 119.617 120.500 -0.055 0.000 2.075 141 R HA -0.115 4.224 4.340 -0.001 0.000 0.232 141 R C 2.059 177.840 176.300 -0.864 0.000 1.126 141 R CA 1.926 57.604 56.100 -0.703 0.000 0.963 141 R CB -0.492 28.991 30.300 -1.362 0.000 0.858 141 R HN 0.490 nan 8.270 nan 0.000 0.435 142 F N -1.213 118.680 119.950 -0.095 0.000 2.694 142 F HA 0.124 4.650 4.527 -0.001 0.000 0.292 142 F C 1.788 177.521 175.800 -0.110 0.000 1.121 142 F CA -0.205 57.765 58.000 -0.051 0.000 1.352 142 F CB 0.134 39.100 39.000 -0.055 0.000 1.107 142 F HN -0.146 nan 8.300 nan 0.000 0.597 143 L N -0.523 120.704 121.223 0.007 0.000 2.298 143 L HA 0.453 4.793 4.340 -0.001 0.000 0.209 143 L C 1.196 177.891 176.870 -0.292 0.000 1.084 143 L CA 1.272 55.977 54.840 -0.225 0.000 0.816 143 L CB -1.318 40.685 42.059 -0.094 0.000 0.967 143 L HN 0.265 nan 8.230 nan 0.000 0.460 144 G N -0.809 107.840 108.800 -0.252 0.000 2.362 144 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.517 144 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.517 144 G C -2.924 171.737 174.900 -0.399 0.000 1.256 144 G CA -1.015 43.666 45.100 -0.699 0.000 1.027 144 G HN -0.080 nan 8.290 nan 0.000 0.491 145 P HA 0.450 nan 4.420 nan 0.000 0.268 145 P C -0.160 177.118 177.300 -0.036 0.000 1.208 145 P CA 0.139 63.169 63.100 -0.117 0.000 0.777 145 P CB 0.382 32.027 31.700 -0.092 0.000 0.875 146 I N 0.592 121.183 120.570 0.036 0.000 2.465 146 I HA 0.209 4.378 4.170 -0.001 0.000 0.291 146 I C 0.116 176.280 176.117 0.078 0.000 1.014 146 I CA -0.670 60.668 61.300 0.063 0.000 1.093 146 I CB 1.869 39.897 38.000 0.047 0.000 1.267 146 I HN 0.126 nan 8.210 nan 0.000 0.431 147 S N 6.760 122.550 115.700 0.150 0.000 2.505 147 S HA 0.545 5.014 4.470 -0.001 0.000 0.276 147 S C -0.103 174.558 174.600 0.102 0.000 1.274 147 S CA -0.319 57.949 58.200 0.114 0.000 1.053 147 S CB 0.147 63.445 63.200 0.164 0.000 0.919 147 S HN 0.497 nan 8.310 nan 0.000 0.490 148 I N -0.010 120.570 120.570 0.016 0.000 3.343 148 I HA 0.823 4.992 4.170 -0.001 0.000 0.315 148 I C -0.410 175.686 176.117 -0.035 0.000 1.153 148 I CA -1.145 60.156 61.300 0.002 0.000 0.952 148 I CB 2.214 40.190 38.000 -0.040 0.000 1.287 148 I HN 0.530 nan 8.210 nan 0.000 0.472 149 S N 1.065 116.751 115.700 -0.023 0.000 2.600 149 S HA 0.952 5.421 4.470 -0.001 0.000 0.300 149 S C -0.556 174.028 174.600 -0.027 0.000 1.087 149 S CA -0.521 57.658 58.200 -0.035 0.000 0.965 149 S CB 1.930 65.133 63.200 0.007 0.000 1.089 149 S HN 1.236 nan 8.310 nan 0.000 0.496 150 V N -2.709 117.189 119.914 -0.026 0.000 3.204 150 V HA 0.902 5.021 4.120 -0.001 0.000 0.298 150 V C -0.372 175.710 176.094 -0.020 0.000 1.328 150 V CA -1.000 61.296 62.300 -0.007 0.000 1.035 150 V CB 1.207 33.029 31.823 -0.003 0.000 1.095 150 V HN 1.441 nan 8.190 nan 0.000 0.442 151 A N 1.882 124.708 122.820 0.011 0.000 2.923 151 A HA 0.649 4.968 4.320 -0.001 0.000 0.306 151 A C 0.004 177.574 177.584 -0.024 0.000 1.542 151 A CA -0.354 51.690 52.037 0.011 0.000 1.225 151 A CB -0.439 18.596 19.000 0.058 0.000 1.147 151 A HN 1.216 nan 8.150 nan 0.000 0.542 152 V N 3.570 123.370 119.914 -0.189 0.000 2.425 152 V HA 0.119 4.238 4.120 -0.001 0.000 0.276 152 V C 1.157 177.220 176.094 -0.052 0.000 1.017 152 V CA 0.588 62.665 62.300 -0.371 0.000 1.062 152 V CB -0.072 31.295 31.823 -0.760 0.000 0.997 152 V HN 0.957 nan 8.190 nan 0.000 0.476 153 S N 3.083 118.881 115.700 0.163 0.000 2.645 153 S HA 0.185 4.654 4.470 -0.001 0.000 0.266 153 S C 0.996 175.766 174.600 0.284 0.000 1.258 153 S CA -0.434 57.906 58.200 0.234 0.000 0.990 153 S CB 1.212 64.609 63.200 0.329 0.000 0.967 153 S HN 0.669 nan 8.310 nan 0.000 0.556 154 D N 1.325 121.882 120.400 0.262 0.000 2.106 154 D HA -0.191 4.448 4.640 -0.001 0.000 0.191 154 D C 1.625 178.238 176.300 0.522 0.000 0.997 154 D CA 1.977 56.166 54.000 0.314 0.000 0.834 154 D CB -0.545 40.426 40.800 0.285 0.000 0.956 154 D HN 0.824 nan 8.370 nan 0.000 0.448 155 D N -0.178 120.553 120.400 0.552 0.000 2.265 155 D HA -0.221 4.418 4.640 -0.001 0.000 0.208 155 D C 2.276 179.045 176.300 0.781 0.000 0.977 155 D CA 0.307 54.727 54.000 0.699 0.000 0.871 155 D CB -1.245 39.816 40.800 0.434 0.000 0.925 155 D HN 0.391 nan 8.370 nan 0.000 0.485 156 F N 1.805 122.049 119.950 0.489 0.000 2.192 156 F HA -0.182 4.345 4.527 -0.001 0.000 0.301 156 F C 2.459 178.511 175.800 0.420 0.000 1.079 156 F CA 1.567 59.659 58.000 0.154 0.000 1.303 156 F CB 0.109 39.072 39.000 -0.062 0.000 1.024 156 F HN 0.054 nan 8.300 nan 0.000 0.494 157 A N -0.215 123.037 122.820 0.720 0.000 1.929 157 A HA -0.110 4.210 4.320 -0.001 0.000 0.216 157 A C 1.808 179.656 177.584 0.440 0.000 1.176 157 A CA 1.287 53.653 52.037 0.548 0.000 0.628 157 A CB -1.259 17.698 19.000 -0.072 0.000 0.816 157 A HN 0.441 nan 8.150 nan 0.000 0.444 158 F N -1.725 118.461 119.950 0.394 0.000 2.456 158 F HA 0.059 4.585 4.527 -0.001 0.000 0.298 158 F C 0.978 176.871 175.800 0.155 0.000 1.104 158 F CA -0.016 58.128 58.000 0.241 0.000 1.435 158 F CB -0.770 38.331 39.000 0.168 0.000 1.078 158 F HN 0.315 nan 8.300 nan 0.000 0.546 159 Y N 3.134 123.553 120.300 0.199 0.000 2.910 159 Y HA -0.203 4.347 4.550 -0.001 0.000 0.358 159 Y C 1.084 176.781 175.900 -0.338 0.000 1.293 159 Y CA -0.095 57.965 58.100 -0.067 0.000 1.630 159 Y CB 0.206 38.525 38.460 -0.236 0.000 1.178 159 Y HN 0.093 nan 8.280 nan 0.000 0.550 160 K N 4.390 124.440 120.400 -0.584 0.000 2.313 160 K HA 0.120 4.439 4.320 -0.001 0.000 0.197 160 K C -0.226 175.963 176.600 -0.685 0.000 1.061 160 K CA 0.883 56.867 56.287 -0.505 0.000 0.980 160 K CB 0.459 32.803 32.500 -0.259 0.000 0.888 160 K HN 0.844 nan 8.250 nan 0.000 0.502 161 E N -1.473 118.128 120.200 -0.998 0.000 2.421 161 E HA 0.408 4.757 4.350 -0.001 0.000 0.278 161 E C -0.252 175.967 176.600 -0.635 0.000 1.141 161 E CA -0.705 55.258 56.400 -0.729 0.000 0.880 161 E CB 0.667 30.168 29.700 -0.332 0.000 1.381 161 E HN 0.061 nan 8.360 nan 0.000 0.436 162 G N 0.226 108.855 108.800 -0.285 0.000 2.484 162 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.225 162 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.225 162 G C -0.737 174.156 174.900 -0.012 0.000 1.250 162 G CA -0.301 44.714 45.100 -0.142 0.000 0.926 162 G HN 0.721 nan 8.290 nan 0.000 0.581 163 I N 0.799 121.390 120.570 0.034 0.000 2.460 163 I HA 0.356 4.526 4.170 -0.001 0.000 0.277 163 I C 0.306 176.538 176.117 0.192 0.000 1.057 163 I CA -0.472 60.881 61.300 0.087 0.000 1.179 163 I CB 0.954 38.972 38.000 0.031 0.000 1.329 163 I HN 0.503 nan 8.210 nan 0.000 0.478 164 F N 6.511 126.582 119.950 0.202 0.000 2.629 164 F HA -0.020 4.506 4.527 -0.001 0.000 0.369 164 F C 0.650 176.490 175.800 0.066 0.000 1.125 164 F CA 0.816 58.898 58.000 0.137 0.000 1.330 164 F CB 0.550 39.525 39.000 -0.042 0.000 1.071 164 F HN 0.667 nan 8.300 nan 0.000 0.595 165 D N 1.649 121.662 120.400 -0.645 0.000 2.742 165 D HA 0.188 4.827 4.640 -0.001 0.000 0.302 165 D C 0.374 176.318 176.300 -0.594 0.000 1.588 165 D CA 0.014 53.779 54.000 -0.392 0.000 0.873 165 D CB -0.931 39.769 40.800 -0.165 0.000 1.418 165 D HN 0.688 nan 8.370 nan 0.000 0.420 166 G N 0.180 108.185 108.800 -1.325 0.000 2.447 166 G HA2 0.205 4.164 3.960 -0.001 0.000 0.269 166 G HA3 0.205 4.164 3.960 -0.001 0.000 0.269 166 G C -0.141 174.622 174.900 -0.229 0.000 1.455 166 G CA -0.564 44.107 45.100 -0.715 0.000 1.061 166 G HN 0.299 nan 8.290 nan 0.000 0.545 167 E N -1.872 118.345 120.200 0.030 0.000 2.383 167 E HA 0.267 4.617 4.350 -0.001 0.000 0.264 167 E C -0.640 176.142 176.600 0.302 0.000 1.050 167 E CA -0.467 56.022 56.400 0.148 0.000 0.896 167 E CB 0.452 30.235 29.700 0.138 0.000 0.982 167 E HN 0.309 nan 8.360 nan 0.000 0.424 168 c N 3.567 122.310 118.600 0.238 0.000 2.376 168 c HA 0.575 5.145 4.570 -0.001 0.000 0.335 168 c C 0.854 175.052 174.090 0.180 0.000 1.229 168 c CA -0.551 55.934 56.329 0.259 0.000 1.867 168 c CB 0.661 43.301 42.510 0.216 0.000 2.319 168 c HN 0.882 nan 8.230 nan 0.000 0.515 169 G N 2.159 111.054 108.800 0.158 0.000 2.699 169 G HA2 0.144 4.104 3.960 -0.001 0.000 0.246 169 G HA3 0.144 4.104 3.960 -0.001 0.000 0.246 169 G C 0.567 175.512 174.900 0.076 0.000 1.219 169 G CA -0.023 45.137 45.100 0.100 0.000 0.866 169 G HN 0.834 nan 8.290 nan 0.000 0.572 170 D N 0.445 120.880 120.400 0.058 0.000 2.251 170 D HA -0.090 4.550 4.640 -0.001 0.000 0.215 170 D C 0.906 177.231 176.300 0.042 0.000 1.047 170 D CA 1.493 55.520 54.000 0.046 0.000 0.920 170 D CB 0.003 40.824 40.800 0.034 0.000 1.186 170 D HN 0.550 nan 8.370 nan 0.000 0.482 171 Q N -0.302 119.517 119.800 0.033 0.000 2.378 171 Q HA 0.543 4.882 4.340 -0.001 0.000 0.276 171 Q C -0.514 175.502 176.000 0.026 0.000 1.083 171 Q CA -0.780 55.041 55.803 0.030 0.000 0.856 171 Q CB 0.914 29.666 28.738 0.023 0.000 1.383 171 Q HN 0.108 nan 8.270 nan 0.000 0.458 172 L N 2.690 123.929 121.223 0.027 0.000 2.706 172 L HA -0.052 4.287 4.340 -0.001 0.000 0.282 172 L C 0.188 177.071 176.870 0.022 0.000 1.219 172 L CA 0.441 55.294 54.840 0.023 0.000 0.935 172 L CB -0.184 41.890 42.059 0.025 0.000 1.204 172 L HN 0.857 nan 8.230 nan 0.000 0.491 173 N N 2.210 120.922 118.700 0.021 0.000 2.475 173 N HA 0.103 4.842 4.740 -0.001 0.000 0.272 173 N C -0.575 174.990 175.510 0.092 0.000 1.482 173 N CA -0.505 52.566 53.050 0.035 0.000 0.863 173 N CB 0.368 38.862 38.487 0.012 0.000 1.400 173 N HN 0.689 nan 8.380 nan 0.000 0.489 174 H N 0.165 119.183 119.070 -0.087 0.000 3.094 174 H HA 0.653 5.208 4.556 -0.001 0.000 0.335 174 H C -1.865 173.389 175.328 -0.124 0.000 1.254 174 H CA -0.333 55.636 56.048 -0.132 0.000 1.240 174 H CB 1.710 31.308 29.762 -0.274 0.000 1.936 174 H HN 0.266 nan 8.280 nan 0.000 0.536 175 A N 3.455 125.860 122.820 -0.692 0.000 2.285 175 A HA 0.689 5.009 4.320 -0.001 0.000 0.310 175 A C -0.822 176.361 177.584 -0.669 0.000 1.266 175 A CA 0.066 51.813 52.037 -0.483 0.000 0.832 175 A CB -0.001 18.860 19.000 -0.232 0.000 1.163 175 A HN 0.824 nan 8.150 nan 0.000 0.499 176 V N 0.339 119.990 119.914 -0.437 0.000 3.158 176 V HA 0.877 4.996 4.120 -0.001 0.000 0.311 176 V C -0.333 175.657 176.094 -0.174 0.000 1.181 176 V CA -1.158 60.931 62.300 -0.352 0.000 1.054 176 V CB 1.772 33.420 31.823 -0.292 0.000 1.085 176 V HN 1.088 nan 8.190 nan 0.000 0.446 177 M N 0.994 120.524 119.600 -0.117 0.000 2.528 177 M HA 0.725 5.205 4.480 -0.001 0.000 0.321 177 M C -1.437 174.884 176.300 0.035 0.000 1.153 177 M CA -0.622 54.660 55.300 -0.031 0.000 0.951 177 M CB 2.141 34.732 32.600 -0.015 0.000 1.705 177 M HN 0.568 nan 8.290 nan 0.000 0.451 178 L N 3.211 124.470 121.223 0.060 0.000 2.281 178 L HA 0.316 4.655 4.340 -0.001 0.000 0.285 178 L C 0.796 177.782 176.870 0.194 0.000 1.074 178 L CA -0.559 54.355 54.840 0.124 0.000 0.817 178 L CB 1.577 43.680 42.059 0.075 0.000 1.168 178 L HN 0.872 nan 8.230 nan 0.000 0.434 179 V N -0.217 119.859 119.914 0.270 0.000 3.605 179 V HA 0.673 4.793 4.120 -0.001 0.000 0.284 179 V C 0.583 176.891 176.094 0.357 0.000 1.386 179 V CA 0.398 62.886 62.300 0.312 0.000 1.053 179 V CB 0.025 32.051 31.823 0.338 0.000 0.857 179 V HN 0.816 nan 8.190 nan 0.000 0.436 180 G N 0.708 109.706 108.800 0.330 0.000 2.313 180 G HA2 0.501 4.460 3.960 -0.001 0.000 0.296 180 G HA3 0.501 4.460 3.960 -0.001 0.000 0.296 180 G C -1.617 173.471 174.900 0.313 0.000 1.356 180 G CA -0.240 44.972 45.100 0.186 0.000 0.833 180 G HN 0.771 nan 8.290 nan 0.000 0.552 181 F N -1.142 118.945 119.950 0.229 0.000 2.588 181 F HA 0.961 5.487 4.527 -0.001 0.000 0.310 181 F C 0.324 176.088 175.800 -0.060 0.000 1.082 181 F CA -0.637 57.425 58.000 0.103 0.000 0.929 181 F CB 1.727 40.696 39.000 -0.052 0.000 1.254 181 F HN 1.058 nan 8.300 nan 0.000 0.455 182 G N 1.561 110.206 108.800 -0.259 0.000 2.975 182 G HA2 0.693 4.652 3.960 -0.001 0.000 0.291 182 G HA3 0.693 4.652 3.960 -0.001 0.000 0.291 182 G C -1.885 172.409 174.900 -1.009 0.000 1.334 182 G CA -1.044 43.725 45.100 -0.551 0.000 0.843 182 G HN 0.869 nan 8.290 nan 0.000 0.548 183 M N 0.906 120.040 119.600 -0.778 0.000 2.387 183 M HA 0.331 4.810 4.480 -0.001 0.000 0.215 183 M C -1.900 174.270 176.300 -0.217 0.000 0.973 183 M CA -0.362 54.585 55.300 -0.589 0.000 0.924 183 M CB 1.175 33.385 32.600 -0.649 0.000 2.471 183 M HN 0.507 nan 8.290 nan 0.000 0.445 184 K N 2.439 122.867 120.400 0.047 0.000 2.143 184 K HA 0.420 4.739 4.320 -0.001 0.000 0.272 184 K C -0.496 176.090 176.600 -0.023 0.000 1.001 184 K CA -0.396 55.939 56.287 0.080 0.000 0.915 184 K CB 1.831 34.448 32.500 0.195 0.000 1.047 184 K HN 0.574 nan 8.250 nan 0.000 0.458 185 E N 4.150 124.313 120.200 -0.062 0.000 2.129 185 E HA 0.192 4.542 4.350 -0.001 0.000 0.268 185 E C -0.754 175.785 176.600 -0.100 0.000 0.900 185 E CA -0.740 55.593 56.400 -0.111 0.000 0.755 185 E CB 0.661 30.300 29.700 -0.102 0.000 1.117 185 E HN 0.446 nan 8.360 nan 0.000 0.410 186 I N 2.254 122.730 120.570 -0.157 0.000 2.785 186 I HA 0.472 4.641 4.170 -0.001 0.000 0.302 186 I C -0.471 175.565 176.117 -0.136 0.000 1.069 186 I CA -1.289 59.939 61.300 -0.120 0.000 1.045 186 I CB 1.055 39.002 38.000 -0.087 0.000 1.236 186 I HN 0.257 nan 8.210 nan 0.000 0.429 187 V N 1.900 121.766 119.914 -0.081 0.000 2.432 187 V HA 0.419 4.538 4.120 -0.001 0.000 0.275 187 V C 0.395 176.460 176.094 -0.049 0.000 1.043 187 V CA -0.608 61.654 62.300 -0.064 0.000 0.925 187 V CB 0.476 32.275 31.823 -0.041 0.000 0.985 187 V HN 0.892 nan 8.190 nan 0.000 0.466 188 N N 6.362 125.035 118.700 -0.044 0.000 2.332 188 N HA 0.054 4.794 4.740 -0.001 0.000 0.274 188 N C -1.491 174.015 175.510 -0.008 0.000 1.351 188 N CA -0.523 52.517 53.050 -0.016 0.000 0.875 188 N CB 0.686 39.170 38.487 -0.005 0.000 1.140 188 N HN 0.511 nan 8.380 nan 0.000 0.489 189 P HA -0.208 nan 4.420 nan 0.000 0.208 189 P C 0.176 177.476 177.300 -0.001 0.000 1.180 189 P CA 0.713 63.812 63.100 -0.001 0.000 0.935 189 P CB 0.109 31.811 31.700 0.004 0.000 0.785 190 L N 1.739 122.964 121.223 0.003 0.000 2.623 190 L HA 0.047 4.386 4.340 -0.001 0.000 0.281 190 L C 0.312 177.183 176.870 0.002 0.000 1.150 190 L CA 1.151 55.992 54.840 0.003 0.000 0.965 190 L CB -2.079 39.983 42.059 0.005 0.000 1.303 190 L HN 0.430 nan 8.230 nan 0.000 0.467 191 T N 2.925 117.479 114.554 -0.000 0.000 0.541 191 T HA -0.286 4.063 4.350 -0.001 0.000 0.774 191 T C 0.475 175.174 174.700 -0.002 0.000 0.992 191 T CA 0.759 62.858 62.100 -0.001 0.000 4.077 191 T CB -0.575 68.294 68.868 0.001 0.000 2.303 191 T HN 0.940 nan 8.240 nan 0.000 0.398 192 K N -0.711 119.688 120.400 -0.002 0.000 1.009 192 K HA -0.151 4.169 4.320 -0.001 0.000 0.792 192 K C -0.382 176.213 176.600 -0.008 0.000 2.000 192 K CA 1.252 57.537 56.287 -0.003 0.000 1.316 192 K CB -0.863 31.638 32.500 0.001 0.000 2.454 192 K HN 1.006 nan 8.250 nan 0.000 0.347 193 K N -0.042 120.351 120.400 -0.011 0.000 2.380 193 K HA 0.570 4.890 4.320 -0.001 0.000 0.243 193 K C 0.350 176.932 176.600 -0.029 0.000 1.071 193 K CA -0.293 55.984 56.287 -0.017 0.000 0.942 193 K CB 0.654 33.146 32.500 -0.014 0.000 1.324 193 K HN 0.658 nan 8.250 nan 0.000 0.517 194 G N -0.159 108.618 108.800 -0.038 0.000 2.572 194 G HA2 0.456 4.416 3.960 -0.001 0.000 0.261 194 G HA3 0.456 4.416 3.960 -0.001 0.000 0.261 194 G C -0.856 174.001 174.900 -0.071 0.000 1.197 194 G CA -0.360 44.703 45.100 -0.062 0.000 0.870 194 G HN 0.630 nan 8.290 nan 0.000 0.548 195 E N -0.626 119.500 120.200 -0.123 0.000 2.445 195 E HA 0.420 4.769 4.350 -0.001 0.000 0.279 195 E C -1.369 175.113 176.600 -0.196 0.000 1.018 195 E CA -1.107 55.220 56.400 -0.121 0.000 0.816 195 E CB 1.636 31.284 29.700 -0.088 0.000 1.356 195 E HN 0.303 nan 8.360 nan 0.000 0.462 196 K N 0.976 121.309 120.400 -0.111 0.000 2.211 196 K HA 0.334 4.653 4.320 -0.001 0.000 0.275 196 K C -0.967 175.615 176.600 -0.030 0.000 1.024 196 K CA -0.365 55.829 56.287 -0.156 0.000 0.887 196 K CB 0.952 33.350 32.500 -0.169 0.000 1.084 196 K HN 0.426 nan 8.250 nan 0.000 0.463 197 H N 2.472 121.464 119.070 -0.130 0.000 2.638 197 H HA 0.160 4.716 4.556 -0.001 0.000 0.303 197 H C -0.847 174.435 175.328 -0.078 0.000 1.034 197 H CA -0.796 55.251 56.048 -0.002 0.000 1.225 197 H CB 0.634 30.439 29.762 0.073 0.000 1.394 197 H HN 0.462 nan 8.280 nan 0.000 0.477 198 Y N 2.805 123.191 120.300 0.143 0.000 2.316 198 Y HA 0.174 4.724 4.550 -0.001 0.000 0.324 198 Y C -0.115 175.836 175.900 0.085 0.000 1.267 198 Y CA -0.297 57.798 58.100 -0.008 0.000 1.311 198 Y CB 0.662 39.089 38.460 -0.055 0.000 1.267 198 Y HN 0.547 nan 8.280 nan 0.000 0.516 199 Y N -1.756 118.649 120.300 0.174 0.000 2.677 199 Y HA 0.574 5.123 4.550 -0.001 0.000 0.334 199 Y C -2.202 173.765 175.900 0.111 0.000 1.196 199 Y CA -2.479 55.700 58.100 0.131 0.000 1.059 199 Y CB 0.479 39.031 38.460 0.152 0.000 1.315 199 Y HN 0.518 nan 8.280 nan 0.000 0.455 200 Y N 1.619 122.235 120.300 0.526 0.000 2.419 200 Y HA 0.698 5.247 4.550 -0.001 0.000 0.328 200 Y C -0.095 176.062 175.900 0.428 0.000 1.162 200 Y CA -1.054 57.311 58.100 0.442 0.000 1.174 200 Y CB 1.756 40.402 38.460 0.309 0.000 1.228 200 Y HN 0.519 nan 8.280 nan 0.000 0.473 201 I N 4.781 125.694 120.570 0.570 0.000 2.354 201 I HA 0.245 4.415 4.170 -0.001 0.000 0.286 201 I C -1.028 175.301 176.117 0.354 0.000 1.007 201 I CA -0.503 61.033 61.300 0.394 0.000 1.167 201 I CB 0.600 38.785 38.000 0.309 0.000 1.320 201 I HN 0.287 nan 8.210 nan 0.000 0.458 202 I N 6.048 126.797 120.570 0.298 0.000 2.392 202 I HA 0.300 4.469 4.170 -0.001 0.000 0.295 202 I C 0.159 176.417 176.117 0.235 0.000 0.985 202 I CA -0.767 60.666 61.300 0.221 0.000 1.221 202 I CB 1.542 39.620 38.000 0.131 0.000 1.366 202 I HN 0.583 nan 8.210 nan 0.000 0.467 203 K N 5.478 125.926 120.400 0.080 0.000 2.334 203 K HA 0.248 4.567 4.320 -0.001 0.000 0.265 203 K C -0.306 176.106 176.600 -0.313 0.000 1.039 203 K CA -0.421 55.697 56.287 -0.281 0.000 0.920 203 K CB 0.741 33.114 32.500 -0.211 0.000 1.160 203 K HN 0.553 nan 8.250 nan 0.000 0.451 204 N N 1.056 119.537 118.700 -0.365 0.000 2.405 204 N HA 0.169 4.909 4.740 -0.001 0.000 0.269 204 N C -0.521 174.643 175.510 -0.577 0.000 1.249 204 N CA -0.315 52.412 53.050 -0.539 0.000 0.974 204 N CB 1.209 39.207 38.487 -0.816 0.000 1.204 204 N HN 0.534 nan 8.380 nan 0.000 0.565 205 S N 0.235 115.481 115.700 -0.756 0.000 2.581 205 S HA 0.254 4.723 4.470 -0.001 0.000 0.245 205 S C -0.412 173.906 174.600 -0.469 0.000 1.115 205 S CA -0.597 57.232 58.200 -0.618 0.000 1.093 205 S CB -0.215 62.563 63.200 -0.703 0.000 0.853 205 S HN 0.520 nan 8.310 nan 0.000 0.479 206 W N 2.546 123.571 121.300 -0.459 0.000 2.616 206 W HA 0.579 5.238 4.660 -0.001 0.000 0.419 206 W C 1.022 177.420 176.519 -0.203 0.000 0.835 206 W CA -0.966 56.130 57.345 -0.414 0.000 2.483 206 W CB -0.836 28.237 29.460 -0.645 0.000 1.289 206 W HN 0.533 nan 8.180 nan 0.000 0.755 207 G N 1.004 109.799 108.800 -0.008 0.000 2.860 207 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.553 207 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.553 207 G C 0.627 175.591 174.900 0.106 0.000 1.439 207 G CA -0.052 45.065 45.100 0.029 0.000 0.879 207 G HN 0.261 nan 8.290 nan 0.000 0.545 208 Q N -0.355 119.500 119.800 0.091 0.000 2.119 208 Q HA -0.111 4.229 4.340 -0.001 0.000 0.201 208 Q C 2.317 178.415 176.000 0.164 0.000 0.972 208 Q CA 1.941 57.818 55.803 0.123 0.000 0.847 208 Q CB -0.096 28.699 28.738 0.094 0.000 0.903 208 Q HN 0.707 nan 8.270 nan 0.000 0.433 209 Q N -0.750 119.141 119.800 0.152 0.000 2.425 209 Q HA -0.015 4.324 4.340 -0.001 0.000 0.213 209 Q C -0.975 175.170 176.000 0.243 0.000 0.950 209 Q CA 0.387 56.281 55.803 0.151 0.000 0.979 209 Q CB -0.922 27.879 28.738 0.106 0.000 0.997 209 Q HN 0.300 nan 8.270 nan 0.000 0.509 210 W N -0.110 121.246 121.300 0.093 0.000 2.830 210 W HA 0.552 5.211 4.660 -0.001 0.000 0.335 210 W C 0.456 177.085 176.519 0.183 0.000 1.043 210 W CA 0.318 57.751 57.345 0.147 0.000 1.239 210 W CB 1.140 30.736 29.460 0.227 0.000 1.378 210 W HN 0.436 nan 8.180 nan 0.000 0.456 211 G N 3.668 112.106 108.800 -0.604 0.000 2.575 211 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.267 211 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.267 211 G C -0.381 174.456 174.900 -0.105 0.000 1.264 211 G CA 0.035 44.837 45.100 -0.497 0.000 0.935 211 G HN 0.710 nan 8.290 nan 0.000 0.568 212 E N 1.066 121.300 120.200 0.057 0.000 2.029 212 E HA 0.366 4.716 4.350 -0.001 0.000 0.276 212 E C 1.126 177.865 176.600 0.232 0.000 1.163 212 E CA 0.208 56.670 56.400 0.104 0.000 0.909 212 E CB 0.319 30.084 29.700 0.108 0.000 1.046 212 E HN 0.702 nan 8.360 nan 0.000 0.406 213 R N 2.745 123.352 120.500 0.179 0.000 3.701 213 R HA -0.335 4.004 4.340 -0.001 0.000 0.276 213 R C 0.746 177.223 176.300 0.295 0.000 1.150 213 R CA 1.020 57.257 56.100 0.229 0.000 0.763 213 R CB -1.631 28.807 30.300 0.230 0.000 1.147 213 R HN 0.984 nan 8.270 nan 0.000 0.489 214 G N -2.942 106.023 108.800 0.275 0.000 2.238 214 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.217 214 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.217 214 G C 0.098 175.072 174.900 0.124 0.000 0.996 214 G CA 0.083 45.304 45.100 0.202 0.000 0.632 214 G HN 0.243 nan 8.290 nan 0.000 0.503 215 F N 0.482 120.556 119.950 0.207 0.000 2.411 215 F HA 0.857 5.384 4.527 -0.001 0.000 0.324 215 F C 0.635 176.492 175.800 0.094 0.000 1.086 215 F CA -0.809 57.286 58.000 0.159 0.000 1.028 215 F CB 1.440 40.495 39.000 0.091 0.000 1.284 215 F HN 0.132 nan 8.300 nan 0.000 0.501 216 I N 0.897 121.584 120.570 0.194 0.000 2.752 216 I HA 0.394 4.563 4.170 -0.001 0.000 0.295 216 I C -1.837 174.224 176.117 -0.092 0.000 1.219 216 I CA -0.647 60.503 61.300 -0.251 0.000 1.030 216 I CB 1.885 39.425 38.000 -0.767 0.000 1.259 216 I HN 0.597 nan 8.210 nan 0.000 0.423 217 N N 7.630 126.284 118.700 -0.078 0.000 2.430 217 N HA 0.583 5.322 4.740 -0.001 0.000 0.292 217 N C -1.222 174.336 175.510 0.081 0.000 1.051 217 N CA -0.524 52.519 53.050 -0.012 0.000 0.917 217 N CB 1.578 39.847 38.487 -0.363 0.000 1.164 217 N HN 0.307 nan 8.380 nan 0.000 0.484 218 I N 0.691 121.406 120.570 0.242 0.000 2.433 218 I HA 0.249 4.419 4.170 -0.001 0.000 0.292 218 I C 0.659 176.995 176.117 0.364 0.000 1.001 218 I CA -0.854 60.632 61.300 0.310 0.000 1.119 218 I CB 1.365 39.563 38.000 0.330 0.000 1.289 218 I HN 0.633 nan 8.210 nan 0.000 0.438 219 E N 3.476 123.848 120.200 0.287 0.000 2.442 219 E HA 0.184 4.533 4.350 -0.001 0.000 0.262 219 E C -0.598 176.154 176.600 0.254 0.000 1.004 219 E CA 0.574 57.116 56.400 0.238 0.000 0.928 219 E CB 0.778 30.551 29.700 0.121 0.000 0.937 219 E HN 0.725 nan 8.360 nan 0.000 0.446 220 T N 2.488 117.163 114.554 0.202 0.000 2.718 220 T HA 0.201 4.550 4.350 -0.001 0.000 0.306 220 T C -1.831 172.912 174.700 0.072 0.000 1.485 220 T CA -0.645 61.534 62.100 0.131 0.000 0.997 220 T CB 0.850 69.716 68.868 -0.003 0.000 1.504 220 T HN 0.624 nan 8.240 nan 0.000 0.497 221 D N 0.480 120.865 120.400 -0.025 0.000 2.478 221 D HA 0.326 4.966 4.640 -0.001 0.000 0.263 221 D C 1.129 177.154 176.300 -0.459 0.000 1.153 221 D CA -0.620 53.291 54.000 -0.148 0.000 1.038 221 D CB 0.358 41.094 40.800 -0.108 0.000 1.120 221 D HN 0.737 nan 8.370 nan 0.000 0.564 222 E N -0.147 119.527 120.200 -0.877 0.000 2.058 222 E HA -0.271 4.079 4.350 -0.001 0.000 0.194 222 E C 1.746 178.085 176.600 -0.434 0.000 0.997 222 E CA 2.049 57.764 56.400 -1.140 0.000 0.801 222 E CB -0.089 29.041 29.700 -0.949 0.000 0.746 222 E HN 0.490 nan 8.360 nan 0.000 0.450 223 S N -0.651 114.895 115.700 -0.256 0.000 2.359 223 S HA -0.089 4.380 4.470 -0.001 0.000 0.224 223 S C 1.708 176.277 174.600 -0.051 0.000 1.035 223 S CA 1.256 59.420 58.200 -0.059 0.000 1.018 223 S CB -0.548 62.617 63.200 -0.057 0.000 0.876 223 S HN 0.688 nan 8.310 nan 0.000 0.448 224 G N 0.201 108.931 108.800 -0.116 0.000 2.145 224 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.176 224 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.176 224 G C 0.293 175.276 174.900 0.139 0.000 1.013 224 G CA 0.169 45.234 45.100 -0.058 0.000 0.689 224 G HN 0.385 nan 8.290 nan 0.000 0.506 225 L N -0.251 121.018 121.223 0.076 0.000 2.408 225 L HA 0.434 4.774 4.340 -0.001 0.000 0.215 225 L C 1.903 178.840 176.870 0.112 0.000 1.081 225 L CA 0.629 55.521 54.840 0.087 0.000 0.840 225 L CB -0.414 41.670 42.059 0.042 0.000 1.002 225 L HN 0.550 nan 8.230 nan 0.000 0.468 226 M N 1.531 121.201 119.600 0.117 0.000 2.429 226 M HA 0.048 4.528 4.480 -0.001 0.000 0.334 226 M C -0.320 176.111 176.300 0.218 0.000 1.560 226 M CA 0.295 55.675 55.300 0.133 0.000 1.291 226 M CB -0.123 32.541 32.600 0.108 0.000 1.754 226 M HN -0.002 nan 8.290 nan 0.000 0.456 227 R N 4.629 125.231 120.500 0.169 0.000 2.575 227 R HA 0.301 4.640 4.340 -0.001 0.000 0.281 227 R C -0.497 175.894 176.300 0.151 0.000 1.272 227 R CA -0.508 55.691 56.100 0.164 0.000 1.417 227 R CB 0.669 31.022 30.300 0.088 0.000 1.121 227 R HN 0.549 nan 8.270 nan 0.000 0.583 228 K N 0.385 120.902 120.400 0.196 0.000 2.414 228 K HA -0.038 4.282 4.320 -0.001 0.000 0.272 228 K C 0.475 177.198 176.600 0.206 0.000 0.993 228 K CA 0.259 56.666 56.287 0.201 0.000 0.964 228 K CB 0.679 33.328 32.500 0.249 0.000 0.925 228 K HN 0.713 nan 8.250 nan 0.000 0.487 229 c N 1.596 120.317 118.600 0.201 0.000 4.331 229 c HA -0.170 4.400 4.570 -0.001 0.000 0.293 229 c C 1.233 175.396 174.090 0.122 0.000 1.436 229 c CA 0.699 57.141 56.329 0.189 0.000 1.993 229 c CB -2.608 40.066 42.510 0.273 0.000 1.266 229 c HN 1.246 nan 8.230 nan 0.000 0.795 230 G N -0.947 107.912 108.800 0.099 0.000 2.148 230 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.254 230 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.254 230 G C 0.122 175.045 174.900 0.040 0.000 0.981 230 G CA 0.214 45.351 45.100 0.062 0.000 0.670 230 G HN 0.932 nan 8.290 nan 0.000 0.528 231 L N -0.213 121.040 121.223 0.050 0.000 2.781 231 L HA 0.145 4.484 4.340 -0.001 0.000 0.308 231 L C 1.971 178.810 176.870 -0.051 0.000 1.240 231 L CA 1.621 56.458 54.840 -0.006 0.000 0.873 231 L CB 0.108 42.148 42.059 -0.032 0.000 1.144 231 L HN 1.312 nan 8.230 nan 0.000 0.505 232 G N 2.339 111.095 108.800 -0.074 0.000 2.352 232 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.295 232 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.295 232 G C 0.901 175.760 174.900 -0.069 0.000 0.991 232 G CA 0.835 45.885 45.100 -0.083 0.000 0.796 232 G HN 0.794 nan 8.290 nan 0.000 0.511 233 T N -0.195 114.339 114.554 -0.034 0.000 2.759 233 T HA -0.044 4.305 4.350 -0.001 0.000 0.269 233 T C 0.910 175.587 174.700 -0.038 0.000 1.042 233 T CA 1.631 63.716 62.100 -0.024 0.000 1.140 233 T CB -0.029 68.842 68.868 0.004 0.000 0.864 233 T HN 0.474 nan 8.240 nan 0.000 0.455 234 D N 1.082 121.472 120.400 -0.016 0.000 2.440 234 D HA 0.566 5.206 4.640 -0.001 0.000 0.239 234 D C -0.931 175.344 176.300 -0.041 0.000 1.084 234 D CA -0.060 53.949 54.000 0.016 0.000 0.843 234 D CB 1.514 42.410 40.800 0.160 0.000 1.097 234 D HN 0.198 nan 8.370 nan 0.000 0.531 235 A N 3.292 125.930 122.820 -0.304 0.000 2.357 235 A HA 0.664 4.984 4.320 -0.001 0.000 0.295 235 A C -1.284 176.049 177.584 -0.419 0.000 1.121 235 A CA -0.596 51.304 52.037 -0.229 0.000 0.742 235 A CB 0.490 19.373 19.000 -0.196 0.000 1.181 235 A HN 0.371 nan 8.150 nan 0.000 0.454 236 F N 1.879 121.916 119.950 0.145 0.000 2.565 236 F HA 0.671 5.197 4.527 -0.001 0.000 0.313 236 F C -0.293 175.653 175.800 0.244 0.000 1.091 236 F CA -0.891 57.269 58.000 0.265 0.000 0.915 236 F CB 2.397 41.678 39.000 0.469 0.000 1.208 236 F HN 0.461 nan 8.300 nan 0.000 0.453 237 I N 5.431 126.188 120.570 0.312 0.000 2.447 237 I HA 0.620 4.789 4.170 -0.001 0.000 0.287 237 I C -2.815 173.272 176.117 -0.050 0.000 1.023 237 I CA -3.091 58.277 61.300 0.113 0.000 1.083 237 I CB 1.850 39.883 38.000 0.054 0.000 1.245 237 I HN 0.169 nan 8.210 nan 0.000 0.434 238 P HA 0.278 nan 4.420 nan 0.000 0.276 238 P C -1.466 175.734 177.300 -0.167 0.000 1.261 238 P CA -0.396 62.430 63.100 -0.456 0.000 0.800 238 P CB 1.265 32.538 31.700 -0.711 0.000 1.066 239 L N 2.067 123.228 121.223 -0.104 0.000 2.386 239 L HA 0.396 4.736 4.340 -0.001 0.000 0.271 239 L C 1.149 178.014 176.870 -0.007 0.000 0.993 239 L CA -0.564 54.255 54.840 -0.034 0.000 0.819 239 L CB 1.555 43.617 42.059 0.005 0.000 1.294 239 L HN 0.456 nan 8.230 nan 0.000 0.414 240 I N -2.076 118.489 120.570 -0.008 0.000 4.154 240 I HA 0.404 4.573 4.170 -0.001 0.000 0.334 240 I C 0.364 176.458 176.117 -0.039 0.000 1.371 240 I CA -0.116 61.174 61.300 -0.017 0.000 1.110 240 I CB 0.704 38.654 38.000 -0.083 0.000 1.085 240 I HN 0.522 nan 8.210 nan 0.000 0.398 241 E N 0.000 120.199 120.200 -0.002 0.000 2.725 241 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 241 E CA 0.000 56.407 56.400 0.012 0.000 0.976 241 E CB 0.000 29.726 29.700 0.043 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440