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 1tfd_1_A DATA FIRST_RESID 6 DATA SEQUENCE VRWcAVNDHE ASKcANFRDS MKKVLPEDGP RIIcVKKASY LDcIKAIAAH DATA SEQUENCE EADAVTLDAG LVHEAGLTPN NLKPVVAEFY GSKENPKTFY YAVALVKKGS DATA SEQUENCE NFQLNELQGK KScHTGLGRS AGWNIPIGLL YCDLPEPRKP LEKAVASFFS DATA SEQUENCE GScVPcADXX XXXQLcQLcP GcGcSSSQPY FGYSGAFKcL KDGLGDVAFV DATA SEQUENCE KQETIFENLP SKDERDQYEL LcLDNTRKPV DEYEQcHLAR VPSHAVVARS DATA SEQUENCE VDGKEDLIWE LLNQAQEHFG KDKSGDFQLF SSPHGKNLLF KDSAYGFFK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.138 176.094 0.073 0.000 1.182 6 V CA 0.000 62.336 62.300 0.060 0.000 1.235 6 V CB 0.000 31.895 31.823 0.120 0.000 1.184 7 R N 3.723 124.255 120.500 0.053 0.000 2.522 7 R HA 0.268 4.608 4.340 0.000 0.000 0.290 7 R C -0.414 175.933 176.300 0.078 0.000 1.216 7 R CA -0.431 55.702 56.100 0.056 0.000 1.250 7 R CB 1.046 31.357 30.300 0.018 0.000 1.143 7 R HN 0.720 nan 8.270 nan 0.000 0.553 8 W N 3.298 124.597 121.300 -0.001 0.000 2.210 8 W HA 0.054 4.714 4.660 0.000 0.000 0.330 8 W C -0.226 176.299 176.519 0.010 0.000 1.334 8 W CA -0.590 56.773 57.345 0.031 0.000 1.227 8 W CB 1.169 30.685 29.460 0.093 0.000 1.178 8 W HN 0.428 nan 8.180 nan 0.000 0.560 9 c N 6.550 125.140 118.600 -0.017 0.000 2.281 9 c HA 0.637 5.207 4.570 0.000 0.000 0.336 9 c C 0.449 174.638 174.090 0.163 0.000 1.217 9 c CA -0.424 55.924 56.329 0.033 0.000 1.730 9 c CB -1.304 41.160 42.510 -0.075 0.000 2.338 9 c HN 0.542 nan 8.230 nan 0.000 0.521 10 A N 5.486 128.394 122.820 0.146 0.000 2.289 10 A HA 0.563 4.883 4.320 0.000 0.000 0.298 10 A C -0.148 177.459 177.584 0.039 0.000 1.208 10 A CA -0.285 51.821 52.037 0.116 0.000 0.845 10 A CB 0.560 19.609 19.000 0.082 0.000 1.125 10 A HN 0.815 nan 8.150 nan 0.000 0.517 11 V N 5.595 125.527 119.914 0.030 0.000 2.276 11 V HA 0.176 4.296 4.120 0.000 0.000 0.249 11 V C 0.603 176.653 176.094 -0.073 0.000 1.160 11 V CA 0.058 62.347 62.300 -0.019 0.000 1.042 11 V CB -1.717 30.106 31.823 -0.000 0.000 1.224 11 V HN 1.097 nan 8.190 nan 0.000 0.496 12 N N 3.048 121.696 118.700 -0.086 0.000 6.932 12 N HA -0.192 4.548 4.740 0.000 0.000 0.423 12 N C 0.728 176.155 175.510 -0.139 0.000 0.940 12 N CA 0.864 53.834 53.050 -0.133 0.000 1.283 12 N CB -0.336 38.032 38.487 -0.198 0.000 0.827 12 N HN 0.487 nan 8.380 nan 0.000 0.267 13 D N 0.096 120.368 120.400 -0.213 0.000 2.137 13 D HA -0.161 4.479 4.640 0.000 0.000 0.189 13 D C 1.503 177.709 176.300 -0.157 0.000 0.998 13 D CA 2.411 56.279 54.000 -0.219 0.000 0.839 13 D CB -0.550 40.061 40.800 -0.315 0.000 0.962 13 D HN 0.613 nan 8.370 nan 0.000 0.446 14 H N 0.503 119.551 119.070 -0.036 0.000 2.387 14 H HA -0.016 4.540 4.556 0.000 0.000 0.299 14 H C 2.148 177.447 175.328 -0.049 0.000 1.090 14 H CA 0.889 56.929 56.048 -0.014 0.000 1.332 14 H CB 0.147 29.934 29.762 0.041 0.000 1.386 14 H HN 0.240 nan 8.280 nan 0.000 0.516 15 E N 0.593 120.831 120.200 0.063 0.000 2.106 15 E HA -0.116 4.234 4.350 0.000 0.000 0.192 15 E C 2.518 179.115 176.600 -0.006 0.000 0.984 15 E CA 0.565 56.985 56.400 0.034 0.000 0.806 15 E CB -0.043 29.677 29.700 0.033 0.000 0.750 15 E HN 0.484 nan 8.360 nan 0.000 0.458 16 A N 0.966 123.766 122.820 -0.033 0.000 1.978 16 A HA -0.189 4.131 4.320 0.000 0.000 0.220 16 A C 2.329 179.862 177.584 -0.085 0.000 1.170 16 A CA 1.671 53.683 52.037 -0.042 0.000 0.636 16 A CB -0.341 18.626 19.000 -0.055 0.000 0.810 16 A HN 0.110 nan 8.150 nan 0.000 0.448 17 S N -0.777 114.820 115.700 -0.173 0.000 2.371 17 S HA -0.104 4.366 4.470 0.000 0.000 0.224 17 S C 1.974 176.368 174.600 -0.344 0.000 1.029 17 S CA 1.473 59.449 58.200 -0.374 0.000 0.978 17 S CB -0.170 62.548 63.200 -0.804 0.000 0.833 17 S HN 0.693 nan 8.310 nan 0.000 0.466 18 K N 0.515 120.791 120.400 -0.205 0.000 2.103 18 K HA -0.072 4.248 4.320 0.000 0.000 0.204 18 K C 2.450 179.120 176.600 0.115 0.000 1.052 18 K CA 1.094 57.411 56.287 0.049 0.000 0.945 18 K CB -0.388 32.175 32.500 0.105 0.000 0.722 18 K HN 0.403 nan 8.250 nan 0.000 0.443 19 c N 0.694 119.328 118.600 0.056 0.000 2.425 19 c HA -0.014 4.556 4.570 0.000 0.000 0.277 19 c C 2.740 176.833 174.090 0.006 0.000 1.280 19 c CA 1.139 57.520 56.329 0.088 0.000 1.744 19 c CB -1.021 41.539 42.510 0.083 0.000 1.989 19 c HN 0.594 nan 8.230 nan 0.000 0.491 20 A N 0.863 123.662 122.820 -0.036 0.000 1.908 20 A HA -0.247 4.073 4.320 0.000 0.000 0.218 20 A C 1.878 179.399 177.584 -0.104 0.000 1.181 20 A CA 2.369 54.364 52.037 -0.070 0.000 0.627 20 A CB -1.032 17.929 19.000 -0.066 0.000 0.818 20 A HN 0.857 nan 8.150 nan 0.000 0.445 21 N N -1.400 117.262 118.700 -0.063 0.000 2.106 21 N HA -0.103 4.637 4.740 0.000 0.000 0.188 21 N C 1.572 176.715 175.510 -0.611 0.000 1.029 21 N CA 1.249 54.233 53.050 -0.109 0.000 0.848 21 N CB -0.291 38.329 38.487 0.222 0.000 1.007 21 N HN 0.433 nan 8.380 nan 0.000 0.423 22 F N 2.778 122.169 119.950 -0.931 0.000 2.154 22 F HA -0.078 4.449 4.527 0.000 0.000 0.301 22 F C 2.260 177.539 175.800 -0.868 0.000 1.087 22 F CA 1.320 58.451 58.000 -1.449 0.000 1.274 22 F CB -0.416 38.280 39.000 -0.506 0.000 1.009 22 F HN -0.078 nan 8.300 nan 0.000 0.485 23 R N 0.244 120.446 120.500 -0.496 0.000 2.075 23 R HA -0.155 4.185 4.340 0.000 0.000 0.230 23 R C 1.990 178.078 176.300 -0.353 0.000 1.140 23 R CA 1.954 57.798 56.100 -0.427 0.000 0.928 23 R CB -0.515 29.638 30.300 -0.246 0.000 0.834 23 R HN 0.254 nan 8.270 nan 0.000 0.429 24 D N -0.268 119.963 120.400 -0.280 0.000 2.183 24 D HA -0.071 4.569 4.640 0.000 0.000 0.203 24 D C 1.904 178.097 176.300 -0.178 0.000 0.969 24 D CA 1.202 55.090 54.000 -0.187 0.000 0.842 24 D CB -0.119 40.605 40.800 -0.126 0.000 0.957 24 D HN 0.192 nan 8.370 nan 0.000 0.484 25 S N 0.799 116.332 115.700 -0.278 0.000 2.368 25 S HA -0.071 4.399 4.470 0.000 0.000 0.224 25 S C 2.000 176.591 174.600 -0.014 0.000 1.029 25 S CA 0.693 58.810 58.200 -0.139 0.000 0.988 25 S CB -0.076 62.911 63.200 -0.355 0.000 0.838 25 S HN 0.172 nan 8.310 nan 0.000 0.462 26 M N 1.418 120.897 119.600 -0.202 0.000 2.296 26 M HA 0.066 4.546 4.480 0.000 0.000 0.265 26 M C 1.999 178.262 176.300 -0.061 0.000 1.064 26 M CA 1.088 56.345 55.300 -0.071 0.000 1.109 26 M CB -0.948 31.491 32.600 -0.269 0.000 1.396 26 M HN 0.250 nan 8.290 nan 0.000 0.430 27 K N 0.460 120.795 120.400 -0.108 0.000 2.365 27 K HA -0.100 4.220 4.320 0.000 0.000 0.199 27 K C 1.487 178.060 176.600 -0.045 0.000 1.045 27 K CA 0.846 57.085 56.287 -0.081 0.000 0.962 27 K CB 0.223 32.665 32.500 -0.096 0.000 0.759 27 K HN 0.242 nan 8.250 nan 0.000 0.469 28 K N -0.325 120.060 120.400 -0.024 0.000 2.356 28 K HA -0.017 4.303 4.320 0.000 0.000 0.195 28 K C 1.618 178.200 176.600 -0.031 0.000 1.037 28 K CA 0.324 56.602 56.287 -0.014 0.000 1.014 28 K CB 0.720 33.227 32.500 0.012 0.000 0.815 28 K HN 0.021 nan 8.250 nan 0.000 0.507 29 V N -2.434 117.467 119.914 -0.021 0.000 2.948 29 V HA 0.184 4.304 4.120 0.000 0.000 0.234 29 V C 0.640 176.717 176.094 -0.028 0.000 1.205 29 V CA -0.484 61.761 62.300 -0.091 0.000 1.234 29 V CB -0.363 31.366 31.823 -0.157 0.000 1.020 29 V HN -0.071 nan 8.190 nan 0.000 0.491 30 L N 3.000 124.236 121.223 0.022 0.000 2.559 30 L HA 0.339 4.679 4.340 0.000 0.000 0.282 30 L C -2.001 174.873 176.870 0.006 0.000 1.232 30 L CA -1.510 53.347 54.840 0.028 0.000 0.885 30 L CB -0.511 41.553 42.059 0.008 0.000 1.131 30 L HN 0.179 nan 8.230 nan 0.000 0.498 31 P HA -0.106 nan 4.420 nan 0.000 0.272 31 P C -0.490 176.808 177.300 -0.003 0.000 1.225 31 P CA 0.037 63.141 63.100 0.006 0.000 0.800 31 P CB 0.253 31.961 31.700 0.013 0.000 0.894 32 E N 1.521 121.719 120.200 -0.004 0.000 2.574 32 E HA -0.039 4.311 4.350 0.000 0.000 0.306 32 E C 0.011 176.606 176.600 -0.007 0.000 1.166 32 E CA 0.977 57.372 56.400 -0.008 0.000 1.263 32 E CB -0.935 28.761 29.700 -0.007 0.000 1.078 32 E HN 0.413 nan 8.360 nan 0.000 0.481 33 D N -0.880 119.513 120.400 -0.010 0.000 2.327 33 D HA -0.044 4.597 4.640 0.000 0.000 0.183 33 D C -0.138 176.153 176.300 -0.014 0.000 1.161 33 D CA 1.121 55.114 54.000 -0.012 0.000 0.481 33 D CB -1.020 39.778 40.800 -0.004 0.000 3.280 33 D HN 0.388 nan 8.370 nan 0.000 0.218 34 G N 2.001 110.799 108.800 -0.003 0.000 3.483 34 G HA2 -0.179 3.781 3.960 0.000 0.000 0.365 34 G HA3 -0.179 3.781 3.960 0.000 0.000 0.365 34 G C -1.557 173.332 174.900 -0.018 0.000 0.525 34 G CA 0.062 45.160 45.100 -0.003 0.000 1.255 34 G HN 0.357 nan 8.290 nan 0.000 0.566 35 P HA -0.311 nan 4.420 nan 0.000 0.223 35 P C 1.043 178.317 177.300 -0.044 0.000 0.913 35 P CA 2.150 65.240 63.100 -0.017 0.000 1.058 35 P CB -0.149 31.544 31.700 -0.013 0.000 0.714 36 R N -2.394 118.054 120.500 -0.087 0.000 2.448 36 R HA -0.131 4.209 4.340 0.000 0.000 0.336 36 R C -0.019 176.214 176.300 -0.112 0.000 1.038 36 R CA 0.393 56.422 56.100 -0.119 0.000 0.804 36 R CB -2.528 27.723 30.300 -0.080 0.000 2.350 36 R HN 0.297 nan 8.270 nan 0.000 0.484 37 I N 1.714 122.180 120.570 -0.172 0.000 3.292 37 I HA 0.099 4.269 4.170 0.000 0.000 0.279 37 I C 0.936 177.002 176.117 -0.085 0.000 1.268 37 I CA 0.263 61.488 61.300 -0.125 0.000 1.342 37 I CB 0.250 38.107 38.000 -0.239 0.000 1.366 37 I HN 0.319 nan 8.210 nan 0.000 0.615 38 I N 2.385 122.941 120.570 -0.023 0.000 2.540 38 I HA 0.177 4.347 4.170 0.000 0.000 0.280 38 I C -0.893 175.244 176.117 0.032 0.000 1.083 38 I CA -0.088 61.206 61.300 -0.009 0.000 1.080 38 I CB 1.330 39.328 38.000 -0.003 0.000 1.205 38 I HN 0.579 nan 8.210 nan 0.000 0.459 39 c N 6.042 124.655 118.600 0.023 0.000 2.667 39 c HA 0.210 4.780 4.570 0.000 0.000 0.385 39 c C 0.866 174.981 174.090 0.041 0.000 1.299 39 c CA -0.590 55.774 56.329 0.058 0.000 1.554 39 c CB -1.481 41.044 42.510 0.026 0.000 2.275 39 c HN 0.384 nan 8.230 nan 0.000 0.588 40 V N 5.083 125.031 119.914 0.057 0.000 2.465 40 V HA 0.320 4.440 4.120 0.000 0.000 0.279 40 V C 0.307 176.416 176.094 0.025 0.000 1.045 40 V CA -0.191 62.124 62.300 0.024 0.000 0.938 40 V CB 1.226 33.055 31.823 0.010 0.000 0.986 40 V HN 0.725 nan 8.190 nan 0.000 0.467 41 K N 3.926 124.326 120.400 0.001 0.000 2.244 41 K HA 0.534 4.854 4.320 0.000 0.000 0.260 41 K C -0.575 176.008 176.600 -0.029 0.000 0.951 41 K CA -0.740 55.540 56.287 -0.012 0.000 0.826 41 K CB 0.882 33.366 32.500 -0.026 0.000 1.108 41 K HN 0.470 nan 8.250 nan 0.000 0.433 42 K N 3.034 123.412 120.400 -0.036 0.000 3.350 42 K HA 0.142 4.462 4.320 0.000 0.000 0.167 42 K C 0.185 176.742 176.600 -0.072 0.000 1.058 42 K CA 0.273 56.528 56.287 -0.053 0.000 0.783 42 K CB 1.153 33.621 32.500 -0.052 0.000 0.872 42 K HN 0.812 nan 8.250 nan 0.000 0.561 43 A N 0.976 123.746 122.820 -0.084 0.000 2.681 43 A HA -0.336 3.984 4.320 0.000 0.000 0.245 43 A C 0.921 178.433 177.584 -0.120 0.000 1.778 43 A CA 2.724 54.696 52.037 -0.108 0.000 1.097 43 A CB -0.978 17.962 19.000 -0.101 0.000 1.398 43 A HN 0.624 nan 8.150 nan 0.000 0.677 44 S N -3.144 112.491 115.700 -0.109 0.000 2.627 44 S HA 0.621 5.091 4.470 0.000 0.000 0.283 44 S C 0.636 175.184 174.600 -0.086 0.000 1.127 44 S CA 0.300 58.433 58.200 -0.111 0.000 0.863 44 S CB 0.840 63.926 63.200 -0.190 0.000 1.121 44 S HN 1.432 nan 8.310 nan 0.000 0.479 45 Y N 2.334 122.613 120.300 -0.035 0.000 2.153 45 Y HA 0.093 4.643 4.550 0.000 0.000 0.289 45 Y C 2.037 177.916 175.900 -0.034 0.000 1.127 45 Y CA 1.546 59.634 58.100 -0.020 0.000 1.131 45 Y CB -0.990 37.476 38.460 0.010 0.000 0.995 45 Y HN 0.576 nan 8.280 nan 0.000 0.505 46 L N 0.153 120.779 121.223 -0.995 0.000 2.353 46 L HA -0.020 4.320 4.340 0.000 0.000 0.220 46 L C 1.430 178.126 176.870 -0.290 0.000 1.133 46 L CA 2.132 56.634 54.840 -0.563 0.000 0.798 46 L CB -0.798 40.806 42.059 -0.759 0.000 0.922 46 L HN 0.179 nan 8.230 nan 0.000 0.445 47 D N -0.570 119.660 120.400 -0.283 0.000 2.144 47 D HA -0.150 4.490 4.640 0.000 0.000 0.200 47 D C 1.993 178.227 176.300 -0.110 0.000 0.978 47 D CA 1.504 55.404 54.000 -0.167 0.000 0.833 47 D CB -0.030 40.680 40.800 -0.149 0.000 0.961 47 D HN 0.505 nan 8.370 nan 0.000 0.470 48 c N -0.233 118.312 118.600 -0.091 0.000 2.464 48 c HA 0.128 4.698 4.570 0.000 0.000 0.278 48 c C 2.509 176.561 174.090 -0.064 0.000 1.375 48 c CA -0.187 56.107 56.329 -0.059 0.000 1.761 48 c CB -0.802 41.695 42.510 -0.021 0.000 1.944 48 c HN 0.401 nan 8.230 nan 0.000 0.509 49 I N 0.934 121.470 120.570 -0.057 0.000 2.233 49 I HA -0.172 3.998 4.170 0.000 0.000 0.243 49 I C 2.372 178.450 176.117 -0.066 0.000 1.093 49 I CA 1.462 62.734 61.300 -0.047 0.000 1.380 49 I CB -0.478 37.509 38.000 -0.022 0.000 1.067 49 I HN 0.347 nan 8.210 nan 0.000 0.413 50 K N 1.184 121.538 120.400 -0.075 0.000 2.148 50 K HA -0.071 4.249 4.320 0.000 0.000 0.204 50 K C 2.224 178.789 176.600 -0.059 0.000 1.050 50 K CA 1.322 57.569 56.287 -0.066 0.000 0.942 50 K CB -0.218 32.239 32.500 -0.072 0.000 0.724 50 K HN 0.285 nan 8.250 nan 0.000 0.446 51 A N 1.828 124.609 122.820 -0.065 0.000 1.873 51 A HA -0.118 4.203 4.320 0.000 0.000 0.215 51 A C 2.160 179.703 177.584 -0.069 0.000 1.186 51 A CA 1.142 53.145 52.037 -0.057 0.000 0.616 51 A CB -0.518 18.446 19.000 -0.060 0.000 0.823 51 A HN 0.138 nan 8.150 nan 0.000 0.442 52 I N -0.273 120.239 120.570 -0.096 0.000 2.142 52 I HA -0.273 3.897 4.170 0.000 0.000 0.240 52 I C 3.011 179.023 176.117 -0.176 0.000 1.078 52 I CA 1.123 62.339 61.300 -0.140 0.000 1.343 52 I CB -0.405 37.509 38.000 -0.143 0.000 1.046 52 I HN 0.357 nan 8.210 nan 0.000 0.405 53 A N 0.753 123.499 122.820 -0.124 0.000 1.902 53 A HA -0.155 4.165 4.320 0.000 0.000 0.217 53 A C 2.435 179.989 177.584 -0.050 0.000 1.181 53 A CA 1.833 53.808 52.037 -0.104 0.000 0.623 53 A CB -0.842 18.122 19.000 -0.060 0.000 0.818 53 A HN 0.447 nan 8.150 nan 0.000 0.443 54 A N -2.953 119.855 122.820 -0.020 0.000 2.216 54 A HA 0.024 4.344 4.320 0.000 0.000 0.214 54 A C 0.972 178.637 177.584 0.135 0.000 1.160 54 A CA 1.154 53.216 52.037 0.042 0.000 0.725 54 A CB -0.630 18.375 19.000 0.008 0.000 0.784 54 A HN 0.694 nan 8.150 nan 0.000 0.472 55 H N -2.366 116.685 119.070 -0.033 0.000 3.049 55 H HA -0.143 4.413 4.556 0.000 0.000 0.250 55 H C 0.930 176.239 175.328 -0.031 0.000 1.219 55 H CA 1.182 57.212 56.048 -0.031 0.000 1.117 55 H CB -1.310 28.438 29.762 -0.024 0.000 1.251 55 H HN 0.754 nan 8.280 nan 0.000 0.338 56 E N -0.035 120.186 120.200 0.035 0.000 2.170 56 E HA 0.303 4.653 4.350 0.000 0.000 0.191 56 E C 1.134 177.725 176.600 -0.014 0.000 0.981 56 E CA 0.849 57.255 56.400 0.010 0.000 0.830 56 E CB 0.489 30.184 29.700 -0.008 0.000 0.775 56 E HN 0.492 nan 8.360 nan 0.000 0.470 57 A N -0.436 122.356 122.820 -0.047 0.000 2.443 57 A HA 0.480 4.800 4.320 0.000 0.000 0.278 57 A C -0.521 176.997 177.584 -0.111 0.000 1.252 57 A CA -0.605 51.388 52.037 -0.074 0.000 0.816 57 A CB 1.053 19.996 19.000 -0.096 0.000 1.369 57 A HN -0.040 nan 8.150 nan 0.000 0.446 58 D N -1.432 118.881 120.400 -0.146 0.000 2.415 58 D HA 0.472 5.112 4.640 0.000 0.000 0.269 58 D C 0.200 176.338 176.300 -0.270 0.000 1.099 58 D CA 1.324 55.223 54.000 -0.167 0.000 0.865 58 D CB 1.258 41.996 40.800 -0.103 0.000 1.359 58 D HN 0.863 nan 8.370 nan 0.000 0.506 59 A N 0.011 122.571 122.820 -0.434 0.000 2.601 59 A HA 0.699 5.019 4.320 0.000 0.000 0.291 59 A C -1.754 175.297 177.584 -0.889 0.000 1.075 59 A CA -0.570 51.050 52.037 -0.695 0.000 0.671 59 A CB 1.849 20.189 19.000 -1.099 0.000 1.277 59 A HN -0.004 nan 8.150 nan 0.000 0.417 60 V N -0.414 119.083 119.914 -0.695 0.000 3.236 60 V HA 0.678 4.798 4.120 0.000 0.000 0.287 60 V C -1.319 174.735 176.094 -0.067 0.000 1.491 60 V CA -0.122 61.969 62.300 -0.348 0.000 1.037 60 V CB 2.433 34.171 31.823 -0.143 0.000 1.160 60 V HN 1.255 nan 8.190 nan 0.000 0.453 61 T N 6.378 121.000 114.554 0.113 0.000 2.770 61 T HA 0.635 4.985 4.350 0.000 0.000 0.297 61 T C -0.470 174.312 174.700 0.136 0.000 0.997 61 T CA -0.183 62.040 62.100 0.206 0.000 0.949 61 T CB 0.474 69.511 68.868 0.281 0.000 0.941 61 T HN 0.501 nan 8.240 nan 0.000 0.457 62 L N 2.285 123.552 121.223 0.072 0.000 2.330 62 L HA 0.532 4.872 4.340 0.000 0.000 0.271 62 L C 0.434 177.140 176.870 -0.272 0.000 1.013 62 L CA -1.181 53.619 54.840 -0.067 0.000 0.816 62 L CB 1.732 43.759 42.059 -0.054 0.000 1.287 62 L HN 0.552 nan 8.230 nan 0.000 0.435 63 D N 0.567 120.668 120.400 -0.497 0.000 2.368 63 D HA 0.173 4.813 4.640 0.000 0.000 0.240 63 D C 0.810 176.945 176.300 -0.275 0.000 1.169 63 D CA 0.346 53.862 54.000 -0.806 0.000 0.906 63 D CB 1.526 42.088 40.800 -0.396 0.000 1.187 63 D HN 0.603 nan 8.370 nan 0.000 0.435 64 A N 2.112 124.896 122.820 -0.059 0.000 2.119 64 A HA 0.091 4.411 4.320 0.000 0.000 0.217 64 A C 2.007 179.622 177.584 0.052 0.000 1.153 64 A CA 1.209 53.272 52.037 0.043 0.000 0.692 64 A CB -0.727 18.343 19.000 0.118 0.000 0.799 64 A HN 0.663 nan 8.150 nan 0.000 0.458 65 G N -0.529 108.297 108.800 0.043 0.000 2.443 65 G HA2 -0.039 3.921 3.960 0.000 0.000 0.219 65 G HA3 -0.039 3.921 3.960 0.000 0.000 0.219 65 G C 1.237 176.183 174.900 0.076 0.000 1.131 65 G CA 0.871 46.017 45.100 0.076 0.000 0.775 65 G HN 0.358 nan 8.290 nan 0.000 0.547 66 L N 0.968 122.174 121.223 -0.029 0.000 2.209 66 L HA 0.068 4.408 4.340 0.000 0.000 0.207 66 L C 3.128 179.999 176.870 0.001 0.000 1.094 66 L CA 1.077 55.869 54.840 -0.081 0.000 0.790 66 L CB -0.516 41.371 42.059 -0.286 0.000 0.932 66 L HN 0.223 nan 8.230 nan 0.000 0.447 67 V N -2.072 117.852 119.914 0.016 0.000 2.407 67 V HA -0.306 3.814 4.120 0.000 0.000 0.248 67 V C 2.481 178.618 176.094 0.071 0.000 1.055 67 V CA 1.999 64.326 62.300 0.046 0.000 1.049 67 V CB -1.007 30.855 31.823 0.066 0.000 0.662 67 V HN 0.603 nan 8.190 nan 0.000 0.455 68 H N 2.311 121.394 119.070 0.021 0.000 2.267 68 H HA -0.225 4.331 4.556 0.000 0.000 0.297 68 H C 2.340 177.688 175.328 0.033 0.000 1.080 68 H CA 2.741 58.806 56.048 0.028 0.000 1.278 68 H CB -0.199 29.582 29.762 0.032 0.000 1.365 68 H HN 0.775 nan 8.280 nan 0.000 0.489 69 E N 0.309 120.435 120.200 -0.124 0.000 2.409 69 E HA -0.008 4.342 4.350 0.000 0.000 0.198 69 E C 2.093 178.612 176.600 -0.135 0.000 1.024 69 E CA 0.559 56.822 56.400 -0.228 0.000 0.861 69 E CB -0.071 29.632 29.700 0.005 0.000 0.788 69 E HN 0.470 nan 8.360 nan 0.000 0.521 70 A N 1.744 124.526 122.820 -0.064 0.000 2.066 70 A HA 0.063 4.383 4.320 0.000 0.000 0.218 70 A C 2.350 179.896 177.584 -0.064 0.000 1.157 70 A CA 1.016 53.037 52.037 -0.027 0.000 0.670 70 A CB -0.632 18.374 19.000 0.011 0.000 0.804 70 A HN 0.389 nan 8.150 nan 0.000 0.453 71 G N -0.816 107.918 108.800 -0.110 0.000 2.650 71 G HA2 0.217 4.177 3.960 0.000 0.000 0.214 71 G HA3 0.217 4.177 3.960 0.000 0.000 0.214 71 G C 0.725 175.562 174.900 -0.105 0.000 1.136 71 G CA -0.171 44.875 45.100 -0.090 0.000 0.789 71 G HN 0.361 nan 8.290 nan 0.000 0.536 72 L N 0.301 121.435 121.223 -0.148 0.000 2.474 72 L HA 0.233 4.573 4.340 0.000 0.000 0.259 72 L C 1.080 177.912 176.870 -0.062 0.000 1.232 72 L CA 0.390 55.161 54.840 -0.114 0.000 0.821 72 L CB -0.294 41.685 42.059 -0.133 0.000 1.108 72 L HN 0.143 nan 8.230 nan 0.000 0.495 73 T N 0.237 114.764 114.554 -0.045 0.000 0.541 73 T HA -0.086 4.264 4.350 0.000 0.000 0.774 73 T C -2.060 172.626 174.700 -0.023 0.000 0.992 73 T CA -0.678 61.405 62.100 -0.029 0.000 4.077 73 T CB -0.600 68.251 68.868 -0.029 0.000 2.303 73 T HN 0.569 nan 8.240 nan 0.000 0.398 74 P HA -0.176 nan 4.420 nan 0.000 0.234 74 P C 0.516 177.811 177.300 -0.009 0.000 1.159 74 P CA 1.852 64.946 63.100 -0.010 0.000 0.775 74 P CB -0.470 31.225 31.700 -0.008 0.000 0.825 75 N N -1.670 117.022 118.700 -0.014 0.000 4.229 75 N HA -0.042 4.698 4.740 0.000 0.000 0.114 75 N C -1.007 174.490 175.510 -0.022 0.000 0.963 75 N CA -0.198 52.844 53.050 -0.013 0.000 2.509 75 N CB -1.038 37.447 38.487 -0.004 0.000 1.467 75 N HN -0.011 nan 8.380 nan 0.000 0.805 76 N N 0.332 119.014 118.700 -0.029 0.000 2.823 76 N HA 0.497 5.237 4.740 0.000 0.000 0.324 76 N C -0.149 175.338 175.510 -0.037 0.000 1.336 76 N CA -0.632 52.395 53.050 -0.037 0.000 0.861 76 N CB 0.723 39.184 38.487 -0.043 0.000 1.157 76 N HN 0.041 nan 8.380 nan 0.000 0.585 77 L N 0.431 121.630 121.223 -0.041 0.000 2.543 77 L HA 0.332 4.672 4.340 0.000 0.000 0.231 77 L C -0.256 176.601 176.870 -0.022 0.000 1.194 77 L CA 0.428 55.244 54.840 -0.039 0.000 0.823 77 L CB -0.103 41.930 42.059 -0.045 0.000 1.374 77 L HN 0.610 nan 8.230 nan 0.000 0.507 78 K N -1.158 119.233 120.400 -0.015 0.000 2.532 78 K HA 0.607 4.927 4.320 0.000 0.000 0.265 78 K C -2.889 173.723 176.600 0.020 0.000 0.948 78 K CA -1.706 54.585 56.287 0.006 0.000 0.842 78 K CB 0.968 33.473 32.500 0.008 0.000 1.392 78 K HN 0.149 nan 8.250 nan 0.000 0.436 79 P HA 0.070 nan 4.420 nan 0.000 0.276 79 P C -0.353 176.988 177.300 0.068 0.000 1.230 79 P CA -0.409 62.733 63.100 0.070 0.000 0.776 79 P CB 1.267 33.022 31.700 0.092 0.000 0.888 80 V N 2.606 122.574 119.914 0.090 0.000 3.305 80 V HA 0.096 4.216 4.120 0.000 0.000 0.247 80 V C 0.218 176.396 176.094 0.139 0.000 1.426 80 V CA 0.503 62.856 62.300 0.089 0.000 1.162 80 V CB 1.033 32.903 31.823 0.078 0.000 0.961 80 V HN 0.264 nan 8.190 nan 0.000 0.449 81 V N 0.384 120.413 119.914 0.192 0.000 2.760 81 V HA 0.910 5.030 4.120 0.000 0.000 0.309 81 V C -0.569 175.710 176.094 0.309 0.000 1.077 81 V CA -0.322 62.141 62.300 0.272 0.000 0.910 81 V CB 1.554 33.541 31.823 0.273 0.000 1.008 81 V HN 0.239 nan 8.190 nan 0.000 0.424 82 A N 3.128 126.177 122.820 0.382 0.000 2.386 82 A HA 0.866 5.187 4.320 0.000 0.000 0.311 82 A C -0.389 177.474 177.584 0.464 0.000 1.068 82 A CA -0.702 51.574 52.037 0.397 0.000 0.743 82 A CB 1.323 20.524 19.000 0.335 0.000 1.258 82 A HN 0.915 nan 8.150 nan 0.000 0.429 83 E N 0.314 120.701 120.200 0.311 0.000 2.283 83 E HA 0.640 4.990 4.350 0.000 0.000 0.267 83 E C -1.264 175.110 176.600 -0.377 0.000 1.045 83 E CA -0.477 55.879 56.400 -0.072 0.000 0.884 83 E CB 1.269 30.788 29.700 -0.300 0.000 1.106 83 E HN 0.803 nan 8.360 nan 0.000 0.408 84 F N -0.540 119.049 119.950 -0.603 0.000 2.902 84 F HA 0.311 4.838 4.527 0.000 0.000 0.368 84 F C -1.296 174.277 175.800 -0.378 0.000 1.202 84 F CA -1.348 56.393 58.000 -0.432 0.000 1.109 84 F CB 0.072 39.009 39.000 -0.105 0.000 1.418 84 F HN 0.272 nan 8.300 nan 0.000 0.527 85 Y N 3.055 123.297 120.300 -0.097 0.000 2.627 85 Y HA 0.260 4.810 4.550 0.000 0.000 0.360 85 Y C 1.518 177.306 175.900 -0.188 0.000 1.194 85 Y CA 0.605 58.617 58.100 -0.146 0.000 1.283 85 Y CB -0.477 37.876 38.460 -0.178 0.000 1.229 85 Y HN 0.888 nan 8.280 nan 0.000 0.476 86 G N -1.766 106.930 108.800 -0.173 0.000 2.826 86 G HA2 0.303 4.263 3.960 0.000 0.000 0.197 86 G HA3 0.303 4.263 3.960 0.000 0.000 0.197 86 G C 0.277 174.686 174.900 -0.819 0.000 1.072 86 G CA 0.642 45.529 45.100 -0.355 0.000 0.733 86 G HN 0.354 nan 8.290 nan 0.000 0.674 87 S N -1.009 114.163 115.700 -0.879 0.000 2.694 87 S HA 0.387 4.857 4.470 0.000 0.000 0.273 87 S C 0.211 174.675 174.600 -0.228 0.000 1.180 87 S CA 0.453 58.180 58.200 -0.789 0.000 0.864 87 S CB 1.123 64.150 63.200 -0.289 0.000 1.198 87 S HN 0.258 nan 8.310 nan 0.000 0.499 88 K N 0.046 120.409 120.400 -0.062 0.000 2.367 88 K HA 0.274 4.594 4.320 0.000 0.000 0.195 88 K C 1.236 177.838 176.600 0.003 0.000 1.060 88 K CA 1.010 57.345 56.287 0.081 0.000 1.022 88 K CB 0.033 32.602 32.500 0.116 0.000 0.894 88 K HN 0.555 nan 8.250 nan 0.000 0.540 89 E N 1.656 121.836 120.200 -0.033 0.000 2.075 89 E HA -0.023 4.327 4.350 0.000 0.000 0.190 89 E C 0.076 176.652 176.600 -0.040 0.000 0.969 89 E CA 0.945 57.326 56.400 -0.031 0.000 0.815 89 E CB 0.215 29.895 29.700 -0.033 0.000 0.776 89 E HN 0.291 nan 8.360 nan 0.000 0.457 90 N N 0.058 118.720 118.700 -0.064 0.000 2.723 90 N HA 0.260 5.000 4.740 0.000 0.000 0.290 90 N C -2.458 173.024 175.510 -0.046 0.000 1.882 90 N CA -1.717 51.304 53.050 -0.047 0.000 0.851 90 N CB 0.946 39.409 38.487 -0.040 0.000 1.234 90 N HN -0.049 nan 8.380 nan 0.000 0.491 91 P HA -0.226 nan 4.420 nan 0.000 0.230 91 P C -0.968 176.415 177.300 0.139 0.000 0.895 91 P CA 1.323 64.464 63.100 0.068 0.000 1.085 91 P CB 0.177 31.822 31.700 -0.091 0.000 0.664 92 K N -4.004 116.494 120.400 0.165 0.000 1.834 92 K HA -0.014 4.306 4.320 0.000 0.000 1.045 92 K C -0.550 176.127 176.600 0.128 0.000 0.863 92 K CA 0.526 56.831 56.287 0.031 0.000 0.880 92 K CB -1.583 30.773 32.500 -0.241 0.000 3.484 92 K HN 0.422 nan 8.250 nan 0.000 0.104 93 T N 1.969 116.694 114.554 0.285 0.000 3.218 93 T HA 0.607 4.957 4.350 0.000 0.000 0.236 93 T C -0.243 174.773 174.700 0.527 0.000 1.005 93 T CA -0.010 62.323 62.100 0.389 0.000 1.055 93 T CB -0.848 68.232 68.868 0.353 0.000 1.136 93 T HN 0.498 nan 8.240 nan 0.000 0.577 94 F N -1.661 118.464 119.950 0.292 0.000 2.944 94 F HA 0.665 5.192 4.527 0.000 0.000 0.324 94 F C -1.825 173.974 175.800 -0.002 0.000 1.151 94 F CA -2.130 55.920 58.000 0.083 0.000 0.883 94 F CB 0.370 39.283 39.000 -0.145 0.000 1.341 94 F HN 0.156 nan 8.300 nan 0.000 0.456 95 Y N -1.399 118.836 120.300 -0.107 0.000 2.896 95 Y HA 0.851 5.401 4.550 0.000 0.000 0.317 95 Y C -2.165 173.509 175.900 -0.376 0.000 1.444 95 Y CA -2.341 55.493 58.100 -0.443 0.000 1.084 95 Y CB 0.742 38.874 38.460 -0.545 0.000 1.382 95 Y HN 0.598 nan 8.280 nan 0.000 0.471 96 Y N 0.563 120.902 120.300 0.064 0.000 2.446 96 Y HA 0.766 5.316 4.550 0.000 0.000 0.345 96 Y C 0.020 175.975 175.900 0.092 0.000 0.984 96 Y CA -1.396 56.688 58.100 -0.026 0.000 1.058 96 Y CB 2.074 40.456 38.460 -0.130 0.000 1.220 96 Y HN 0.892 nan 8.280 nan 0.000 0.455 97 A N 2.478 125.476 122.820 0.297 0.000 2.328 97 A HA 0.733 5.053 4.320 0.000 0.000 0.284 97 A C -0.561 177.200 177.584 0.296 0.000 1.160 97 A CA -0.416 51.791 52.037 0.285 0.000 0.818 97 A CB 0.049 19.194 19.000 0.242 0.000 1.087 97 A HN 0.893 nan 8.150 nan 0.000 0.504 98 V N -0.805 119.275 119.914 0.276 0.000 2.925 98 V HA 0.897 5.017 4.120 0.000 0.000 0.311 98 V C -0.148 176.111 176.094 0.275 0.000 1.104 98 V CA -0.452 62.000 62.300 0.253 0.000 0.954 98 V CB 1.520 33.453 31.823 0.183 0.000 1.022 98 V HN 1.664 nan 8.190 nan 0.000 0.427 99 A N 4.314 127.284 122.820 0.249 0.000 2.280 99 A HA 0.793 5.113 4.320 0.000 0.000 0.320 99 A C -0.724 176.892 177.584 0.053 0.000 1.366 99 A CA -0.401 51.728 52.037 0.152 0.000 0.938 99 A CB 0.458 19.613 19.000 0.260 0.000 1.157 99 A HN 1.400 nan 8.150 nan 0.000 0.536 100 L N 4.324 125.542 121.223 -0.009 0.000 2.309 100 L HA 0.781 5.121 4.340 0.000 0.000 0.282 100 L C -0.620 176.259 176.870 0.015 0.000 1.036 100 L CA -0.040 54.822 54.840 0.036 0.000 0.806 100 L CB 1.618 43.708 42.059 0.052 0.000 1.220 100 L HN 0.473 nan 8.230 nan 0.000 0.429 101 V N 2.632 122.595 119.914 0.081 0.000 3.182 101 V HA 0.521 4.642 4.120 0.000 0.000 0.308 101 V C -0.963 175.221 176.094 0.150 0.000 1.240 101 V CA -1.191 61.144 62.300 0.058 0.000 1.063 101 V CB 2.135 33.890 31.823 -0.112 0.000 1.076 101 V HN 0.552 nan 8.190 nan 0.000 0.446 102 K N 1.488 121.894 120.400 0.011 0.000 2.240 102 K HA 0.365 4.685 4.320 0.000 0.000 0.271 102 K C -0.137 176.363 176.600 -0.166 0.000 1.018 102 K CA -0.491 55.718 56.287 -0.130 0.000 0.874 102 K CB 0.795 33.190 32.500 -0.174 0.000 1.098 102 K HN 0.449 nan 8.250 nan 0.000 0.458 103 K N 1.789 122.086 120.400 -0.172 0.000 2.513 103 K HA -0.122 4.198 4.320 0.000 0.000 0.275 103 K C 0.491 177.012 176.600 -0.132 0.000 1.025 103 K CA 1.669 57.875 56.287 -0.136 0.000 1.125 103 K CB -0.015 32.406 32.500 -0.131 0.000 0.843 103 K HN 0.951 nan 8.250 nan 0.000 0.486 104 G N 2.260 110.991 108.800 -0.115 0.000 2.142 104 G HA2 -0.246 3.714 3.960 0.000 0.000 0.225 104 G HA3 -0.246 3.714 3.960 0.000 0.000 0.225 104 G C 0.143 174.995 174.900 -0.080 0.000 1.015 104 G CA 0.421 45.468 45.100 -0.087 0.000 0.716 104 G HN 0.582 nan 8.290 nan 0.000 0.508 105 S N -0.270 115.352 115.700 -0.130 0.000 2.562 105 S HA 0.216 4.686 4.470 0.000 0.000 0.246 105 S C 0.832 175.400 174.600 -0.053 0.000 1.056 105 S CA 0.209 58.370 58.200 -0.066 0.000 1.042 105 S CB -0.804 62.351 63.200 -0.074 0.000 0.822 105 S HN 0.834 nan 8.310 nan 0.000 0.465 106 N N 2.116 120.782 118.700 -0.057 0.000 2.799 106 N HA -0.216 4.524 4.740 0.000 0.000 0.272 106 N C -0.371 175.188 175.510 0.082 0.000 0.992 106 N CA 0.328 53.369 53.050 -0.015 0.000 0.878 106 N CB -1.298 37.205 38.487 0.026 0.000 0.934 106 N HN 0.760 nan 8.380 nan 0.000 0.591 107 F N -1.584 118.377 119.950 0.019 0.000 2.546 107 F HA 0.569 5.096 4.527 0.000 0.000 0.320 107 F C -0.287 175.538 175.800 0.042 0.000 1.076 107 F CA -1.504 56.515 58.000 0.030 0.000 0.928 107 F CB 1.302 40.322 39.000 0.033 0.000 1.189 107 F HN -0.072 nan 8.300 nan 0.000 0.465 108 Q N 2.146 122.139 119.800 0.322 0.000 2.333 108 Q HA 0.424 4.764 4.340 0.000 0.000 0.266 108 Q C 0.428 176.621 176.000 0.322 0.000 1.053 108 Q CA -1.149 54.779 55.803 0.207 0.000 0.890 108 Q CB 1.879 30.687 28.738 0.117 0.000 1.337 108 Q HN 0.799 nan 8.270 nan 0.000 0.474 109 L N 1.410 122.774 121.223 0.236 0.000 2.351 109 L HA -0.219 4.121 4.340 0.000 0.000 0.220 109 L C 1.471 178.475 176.870 0.223 0.000 1.127 109 L CA 1.659 56.652 54.840 0.254 0.000 0.786 109 L CB -0.631 41.539 42.059 0.185 0.000 0.914 109 L HN 0.608 nan 8.230 nan 0.000 0.443 110 N N 0.213 119.025 118.700 0.187 0.000 2.106 110 N HA -0.128 4.612 4.740 0.000 0.000 0.188 110 N C 1.131 176.725 175.510 0.140 0.000 1.029 110 N CA 1.576 54.711 53.050 0.141 0.000 0.848 110 N CB 0.049 38.603 38.487 0.112 0.000 1.007 110 N HN 0.576 nan 8.380 nan 0.000 0.423 111 E N 0.453 120.747 120.200 0.156 0.000 2.451 111 E HA 0.086 4.437 4.350 0.000 0.000 0.194 111 E C 1.235 177.799 176.600 -0.060 0.000 1.027 111 E CA -0.188 56.252 56.400 0.067 0.000 0.914 111 E CB -0.039 29.719 29.700 0.097 0.000 1.054 111 E HN 0.333 nan 8.360 nan 0.000 0.461 112 L N 0.737 121.982 121.223 0.036 0.000 2.456 112 L HA -0.248 4.092 4.340 0.000 0.000 0.225 112 L C 2.291 179.056 176.870 -0.174 0.000 1.142 112 L CA 0.719 55.569 54.840 0.017 0.000 0.796 112 L CB -0.611 41.673 42.059 0.375 0.000 0.920 112 L HN 0.198 nan 8.230 nan 0.000 0.446 113 Q N 1.157 120.801 119.800 -0.261 0.000 1.623 113 Q HA -0.272 4.068 4.340 0.000 0.000 0.541 113 Q C 1.658 177.312 176.000 -0.577 0.000 1.008 113 Q CA 2.398 57.913 55.803 -0.481 0.000 0.847 113 Q CB -1.108 27.483 28.738 -0.245 0.000 0.930 113 Q HN 0.412 nan 8.270 nan 0.000 0.384 114 G N 0.109 108.711 108.800 -0.330 0.000 3.440 114 G HA2 0.234 4.194 3.960 0.000 0.000 0.263 114 G HA3 0.234 4.194 3.960 0.000 0.000 0.263 114 G C -0.246 174.574 174.900 -0.132 0.000 1.236 114 G CA -0.165 44.795 45.100 -0.234 0.000 0.927 114 G HN 0.142 nan 8.290 nan 0.000 0.530 115 K N 0.707 121.037 120.400 -0.117 0.000 2.098 115 K HA 0.435 4.755 4.320 0.000 0.000 0.257 115 K C 0.311 176.974 176.600 0.104 0.000 0.999 115 K CA -0.278 55.963 56.287 -0.077 0.000 0.924 115 K CB 1.083 33.402 32.500 -0.301 0.000 1.028 115 K HN 0.058 nan 8.250 nan 0.000 0.466 116 K N 0.842 121.240 120.400 -0.004 0.000 2.130 116 K HA 0.382 4.702 4.320 0.000 0.000 0.268 116 K C -0.495 175.997 176.600 -0.181 0.000 0.983 116 K CA -0.692 55.575 56.287 -0.034 0.000 0.893 116 K CB 1.554 34.041 32.500 -0.022 0.000 1.066 116 K HN 0.742 nan 8.250 nan 0.000 0.450 117 S N 0.226 115.724 115.700 -0.337 0.000 2.667 117 S HA 0.604 5.074 4.470 0.000 0.000 0.292 117 S C -0.714 173.663 174.600 -0.372 0.000 1.126 117 S CA -0.905 57.013 58.200 -0.470 0.000 0.881 117 S CB 1.144 63.816 63.200 -0.880 0.000 1.132 117 S HN 0.662 nan 8.310 nan 0.000 0.492 118 c N 2.123 120.457 118.600 -0.442 0.000 2.408 118 c HA 0.779 5.349 4.570 0.000 0.000 0.321 118 c C -0.334 173.558 174.090 -0.330 0.000 1.245 118 c CA -0.543 55.621 56.329 -0.275 0.000 1.523 118 c CB 0.098 42.525 42.510 -0.139 0.000 2.178 118 c HN 0.922 nan 8.230 nan 0.000 0.488 119 H N 0.501 119.685 119.070 0.190 0.000 2.834 119 H HA 0.369 4.925 4.556 0.000 0.000 0.369 119 H C 0.648 176.034 175.328 0.097 0.000 1.174 119 H CA -0.191 56.000 56.048 0.238 0.000 1.165 119 H CB 1.494 31.443 29.762 0.311 0.000 1.820 119 H HN 0.650 nan 8.280 nan 0.000 0.558 120 T N -0.884 113.782 114.554 0.186 0.000 2.732 120 T HA 0.242 4.592 4.350 0.000 0.000 0.261 120 T C 1.031 175.596 174.700 -0.224 0.000 1.040 120 T CA 0.695 62.724 62.100 -0.119 0.000 1.145 120 T CB 0.013 68.779 68.868 -0.170 0.000 0.866 120 T HN 0.816 nan 8.240 nan 0.000 0.427 121 G N 0.294 109.074 108.800 -0.033 0.000 2.368 121 G HA2 0.445 4.405 3.960 0.000 0.000 0.293 121 G HA3 0.445 4.405 3.960 0.000 0.000 0.293 121 G C -2.022 172.821 174.900 -0.096 0.000 1.467 121 G CA -0.908 44.156 45.100 -0.060 0.000 0.804 121 G HN 0.511 nan 8.290 nan 0.000 0.535 122 L N 1.496 122.589 121.223 -0.216 0.000 2.369 122 L HA 0.529 4.870 4.340 0.000 0.000 0.279 122 L C 1.342 178.017 176.870 -0.325 0.000 1.108 122 L CA 1.991 56.511 54.840 -0.535 0.000 0.852 122 L CB 0.482 42.230 42.059 -0.518 0.000 1.169 122 L HN 2.141 nan 8.230 nan 0.000 0.452 123 G N 3.381 111.996 108.800 -0.308 0.000 2.144 123 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 123 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 123 G C 0.362 175.309 174.900 0.080 0.000 0.988 123 G CA 0.023 45.132 45.100 0.015 0.000 0.659 123 G HN 0.625 nan 8.290 nan 0.000 0.522 124 R N 0.503 121.057 120.500 0.090 0.000 2.549 124 R HA 0.671 5.011 4.340 0.000 0.000 0.267 124 R C 1.321 177.732 176.300 0.185 0.000 1.045 124 R CA -0.012 56.138 56.100 0.084 0.000 1.115 124 R CB 0.770 31.087 30.300 0.027 0.000 1.121 124 R HN 0.102 nan 8.270 nan 0.000 0.543 125 S N 1.383 117.195 115.700 0.186 0.000 2.404 125 S HA -0.219 4.251 4.470 0.000 0.000 0.216 125 S C 1.982 176.711 174.600 0.216 0.000 1.039 125 S CA 1.664 59.974 58.200 0.182 0.000 1.062 125 S CB -0.426 62.883 63.200 0.180 0.000 1.046 125 S HN 0.778 nan 8.310 nan 0.000 0.415 126 A N 1.045 124.054 122.820 0.316 0.000 2.014 126 A HA 0.185 4.505 4.320 0.000 0.000 0.218 126 A C 2.213 180.000 177.584 0.339 0.000 1.163 126 A CA 1.521 53.757 52.037 0.333 0.000 0.652 126 A CB -1.124 18.143 19.000 0.444 0.000 0.808 126 A HN 0.549 nan 8.150 nan 0.000 0.449 127 G N -2.933 106.073 108.800 0.344 0.000 2.511 127 G HA2 0.005 3.965 3.960 0.000 0.000 0.217 127 G HA3 0.005 3.965 3.960 0.000 0.000 0.217 127 G C 1.141 176.333 174.900 0.487 0.000 1.133 127 G CA 0.983 46.323 45.100 0.399 0.000 0.792 127 G HN 0.659 nan 8.290 nan 0.000 0.539 128 W N -0.784 120.569 121.300 0.089 0.000 5.233 128 W HA 0.034 4.694 4.660 0.000 0.000 0.164 128 W C 1.250 177.754 176.519 -0.026 0.000 1.120 128 W CA 0.193 57.535 57.345 -0.006 0.000 1.836 128 W CB -0.357 29.078 29.460 -0.041 0.000 0.544 128 W HN 0.055 nan 8.180 nan 0.000 1.083 129 N N 2.016 120.799 118.700 0.138 0.000 2.025 129 N HA -0.179 4.561 4.740 0.000 0.000 0.194 129 N C 1.726 177.187 175.510 -0.082 0.000 1.044 129 N CA 2.668 55.733 53.050 0.024 0.000 0.851 129 N CB -0.916 37.631 38.487 0.099 0.000 1.036 129 N HN 0.199 nan 8.380 nan 0.000 0.422 130 I N 1.349 121.900 120.570 -0.031 0.000 2.072 130 I HA -0.181 3.989 4.170 0.000 0.000 0.235 130 I C -0.722 175.319 176.117 -0.126 0.000 1.058 130 I CA 1.315 62.595 61.300 -0.035 0.000 1.320 130 I CB -1.720 36.304 38.000 0.040 0.000 1.047 130 I HN 0.109 nan 8.210 nan 0.000 0.397 131 P HA -0.197 nan 4.420 nan 0.000 0.217 131 P C 1.764 178.853 177.300 -0.351 0.000 1.151 131 P CA 1.801 64.653 63.100 -0.412 0.000 0.849 131 P CB -0.202 30.844 31.700 -1.090 0.000 0.787 132 I N -0.620 119.683 120.570 -0.445 0.000 2.333 132 I HA -0.049 4.121 4.170 0.000 0.000 0.246 132 I C 2.678 178.699 176.117 -0.159 0.000 1.106 132 I CA 1.540 62.574 61.300 -0.444 0.000 1.411 132 I CB -2.275 35.185 38.000 -0.900 0.000 1.082 132 I HN -0.002 nan 8.210 nan 0.000 0.420 133 G N 2.016 110.741 108.800 -0.125 0.000 2.491 133 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 133 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 133 G C 1.656 176.486 174.900 -0.115 0.000 1.180 133 G CA 0.485 45.571 45.100 -0.024 0.000 0.774 133 G HN 0.181 nan 8.290 nan 0.000 0.562 134 L N 0.138 121.293 121.223 -0.114 0.000 2.043 134 L HA 0.030 4.370 4.340 0.000 0.000 0.212 134 L C 2.903 179.690 176.870 -0.139 0.000 1.075 134 L CA 1.284 56.063 54.840 -0.102 0.000 0.752 134 L CB -0.973 41.059 42.059 -0.046 0.000 0.891 134 L HN 0.229 nan 8.230 nan 0.000 0.432 135 L N -2.334 118.790 121.223 -0.165 0.000 2.307 135 L HA -0.095 4.245 4.340 0.000 0.000 0.211 135 L C 1.418 178.112 176.870 -0.294 0.000 1.099 135 L CA -0.075 54.619 54.840 -0.244 0.000 0.816 135 L CB -0.336 41.516 42.059 -0.345 0.000 0.952 135 L HN 0.267 nan 8.230 nan 0.000 0.455 136 Y N -3.137 116.968 120.300 -0.325 0.000 2.433 136 Y HA 0.200 4.750 4.550 0.000 0.000 0.411 136 Y C 1.610 177.384 175.900 -0.209 0.000 1.383 136 Y CA -1.184 56.731 58.100 -0.307 0.000 1.896 136 Y CB -0.430 37.878 38.460 -0.254 0.000 1.750 136 Y HN -0.040 nan 8.280 nan 0.000 0.627 137 C N -1.914 117.316 119.300 -0.117 0.000 5.886 137 C HA -0.311 4.149 4.460 0.000 0.000 0.328 137 C C 2.199 177.147 174.990 -0.069 0.000 2.431 137 C CA 1.364 60.297 59.018 -0.142 0.000 2.195 137 C CB -2.113 25.472 27.740 -0.259 0.000 3.234 137 C HN 1.030 nan 8.230 nan 0.000 0.262 138 D N 0.921 121.250 120.400 -0.118 0.000 2.123 138 D HA 0.120 4.760 4.640 0.000 0.000 0.200 138 D C 0.808 177.054 176.300 -0.090 0.000 0.976 138 D CA 0.789 54.740 54.000 -0.081 0.000 0.831 138 D CB -0.305 40.450 40.800 -0.075 0.000 0.974 138 D HN 0.656 nan 8.370 nan 0.000 0.469 139 L N 2.044 123.106 121.223 -0.267 0.000 2.593 139 L HA 0.010 4.350 4.340 0.000 0.000 0.287 139 L C -1.953 174.907 176.870 -0.017 0.000 1.243 139 L CA -1.210 53.488 54.840 -0.236 0.000 0.890 139 L CB -0.686 41.237 42.059 -0.226 0.000 1.134 139 L HN -0.120 nan 8.230 nan 0.000 0.502 140 P HA -0.169 nan 4.420 nan 0.000 0.263 140 P C 0.597 177.920 177.300 0.038 0.000 1.145 140 P CA 0.650 63.791 63.100 0.070 0.000 0.755 140 P CB 0.481 32.237 31.700 0.094 0.000 0.746 141 E N 6.357 126.578 120.200 0.036 0.000 2.021 141 E HA -0.167 4.183 4.350 0.000 0.000 0.200 141 E C -0.864 175.750 176.600 0.023 0.000 1.015 141 E CA 0.994 57.412 56.400 0.029 0.000 0.824 141 E CB -1.252 28.463 29.700 0.026 0.000 0.762 141 E HN 0.480 nan 8.360 nan 0.000 0.454 142 P HA -0.172 nan 4.420 nan 0.000 0.122 142 P C -0.449 176.861 177.300 0.015 0.000 1.018 142 P CA 0.906 64.018 63.100 0.020 0.000 0.931 142 P CB -0.684 31.032 31.700 0.027 0.000 1.558 143 R N 0.553 121.055 120.500 0.005 0.000 2.356 143 R HA 0.047 4.387 4.340 0.000 0.000 0.234 143 R C 1.909 178.185 176.300 -0.040 0.000 0.929 143 R CA -0.207 55.879 56.100 -0.023 0.000 1.084 143 R CB -0.122 30.165 30.300 -0.021 0.000 1.105 143 R HN 0.053 nan 8.270 nan 0.000 0.515 144 K N 1.129 121.521 120.400 -0.013 0.000 1.976 144 K HA -0.151 4.169 4.320 0.000 0.000 0.233 144 K C -1.515 175.075 176.600 -0.016 0.000 1.012 144 K CA 1.491 57.773 56.287 -0.009 0.000 1.049 144 K CB -0.866 31.637 32.500 0.004 0.000 0.722 144 K HN 0.117 nan 8.250 nan 0.000 0.465 145 P HA -0.009 nan 4.420 nan 0.000 0.275 145 P C 0.029 177.330 177.300 0.001 0.000 1.227 145 P CA -0.090 63.015 63.100 0.008 0.000 0.781 145 P CB 0.874 32.590 31.700 0.025 0.000 0.906 146 L N 3.158 124.384 121.223 0.005 0.000 2.023 146 L HA -0.106 4.234 4.340 0.000 0.000 0.205 146 L C 1.993 178.942 176.870 0.132 0.000 1.073 146 L CA 1.900 56.740 54.840 -0.001 0.000 0.745 146 L CB -1.220 40.841 42.059 0.004 0.000 0.900 146 L HN 0.385 nan 8.230 nan 0.000 0.435 147 E N -0.501 119.820 120.200 0.202 0.000 2.147 147 E HA -0.336 4.014 4.350 0.000 0.000 0.199 147 E C 2.110 178.816 176.600 0.177 0.000 1.005 147 E CA 1.953 58.490 56.400 0.230 0.000 0.810 147 E CB -0.132 29.622 29.700 0.089 0.000 0.736 147 E HN 0.424 nan 8.360 nan 0.000 0.460 148 K N -0.132 120.334 120.400 0.109 0.000 2.228 148 K HA 0.033 4.353 4.320 0.000 0.000 0.202 148 K C 1.849 178.505 176.600 0.093 0.000 1.051 148 K CA 0.922 57.264 56.287 0.091 0.000 0.960 148 K CB 0.107 32.642 32.500 0.058 0.000 0.743 148 K HN 0.101 nan 8.250 nan 0.000 0.458 149 A N 0.391 123.255 122.820 0.073 0.000 1.975 149 A HA 0.021 4.341 4.320 0.000 0.000 0.215 149 A C 2.053 179.702 177.584 0.108 0.000 1.170 149 A CA 0.835 52.909 52.037 0.062 0.000 0.656 149 A CB -0.250 18.747 19.000 -0.005 0.000 0.821 149 A HN 0.129 nan 8.150 nan 0.000 0.449 150 V N -0.012 119.979 119.914 0.129 0.000 2.515 150 V HA -0.203 3.917 4.120 0.000 0.000 0.250 150 V C 2.945 179.250 176.094 0.352 0.000 1.058 150 V CA 1.713 64.148 62.300 0.224 0.000 1.064 150 V CB -1.009 31.005 31.823 0.319 0.000 0.675 150 V HN 0.584 nan 8.190 nan 0.000 0.461 151 A N -0.675 122.307 122.820 0.271 0.000 1.897 151 A HA -0.154 4.166 4.320 0.000 0.000 0.215 151 A C 2.446 180.150 177.584 0.201 0.000 1.181 151 A CA 1.933 54.114 52.037 0.239 0.000 0.620 151 A CB -0.581 18.520 19.000 0.167 0.000 0.821 151 A HN 0.465 nan 8.150 nan 0.000 0.443 152 S N -1.871 113.932 115.700 0.172 0.000 2.474 152 S HA 0.001 4.471 4.470 0.000 0.000 0.235 152 S C 1.347 176.044 174.600 0.161 0.000 0.997 152 S CA 1.227 59.509 58.200 0.137 0.000 0.949 152 S CB -0.314 62.955 63.200 0.114 0.000 0.766 152 S HN 0.651 nan 8.310 nan 0.000 0.517 153 F N 0.024 119.972 119.950 -0.003 0.000 2.514 153 F HA 0.384 4.911 4.527 0.000 0.000 0.281 153 F C 0.713 176.422 175.800 -0.151 0.000 1.060 153 F CA -0.178 57.748 58.000 -0.123 0.000 1.397 153 F CB 0.045 38.901 39.000 -0.241 0.000 1.129 153 F HN 0.019 nan 8.300 nan 0.000 0.620 154 F N 0.885 120.904 119.950 0.116 0.000 2.192 154 F HA 0.225 4.752 4.527 0.000 0.000 0.187 154 F C 1.594 177.374 175.800 -0.034 0.000 0.671 154 F CA 0.866 58.863 58.000 -0.005 0.000 1.101 154 F CB -0.533 38.577 39.000 0.184 0.000 2.219 154 F HN -0.073 nan 8.300 nan 0.000 0.677 155 S N -1.542 114.308 115.700 0.251 0.000 2.824 155 S HA 0.467 4.937 4.470 0.000 0.000 0.216 155 S C -0.416 174.244 174.600 0.100 0.000 0.755 155 S CA -0.037 58.234 58.200 0.119 0.000 1.122 155 S CB -0.323 62.901 63.200 0.041 0.000 1.416 155 S HN 1.311 nan 8.310 nan 0.000 0.522 156 G N 0.152 109.034 108.800 0.135 0.000 2.169 156 G HA2 0.468 4.428 3.960 0.000 0.000 0.286 156 G HA3 0.468 4.428 3.960 0.000 0.000 0.286 156 G C -1.152 173.799 174.900 0.085 0.000 1.742 156 G CA -0.096 45.058 45.100 0.089 0.000 0.904 156 G HN 0.640 nan 8.290 nan 0.000 0.735 157 S N -0.819 114.944 115.700 0.105 0.000 2.550 157 S HA 0.670 5.140 4.470 0.000 0.000 0.270 157 S C -1.098 173.595 174.600 0.155 0.000 1.145 157 S CA -0.497 57.780 58.200 0.129 0.000 0.852 157 S CB 2.004 65.362 63.200 0.263 0.000 1.119 157 S HN 1.575 nan 8.310 nan 0.000 0.465 158 c N 3.430 122.145 118.600 0.191 0.000 2.362 158 c HA 0.718 5.288 4.570 0.000 0.000 0.309 158 c C -0.796 173.495 174.090 0.335 0.000 1.110 158 c CA -0.172 56.289 56.329 0.221 0.000 1.485 158 c CB -1.459 41.161 42.510 0.185 0.000 1.949 158 c HN 0.614 nan 8.230 nan 0.000 0.419 159 V N 8.895 128.972 119.914 0.271 0.000 2.257 159 V HA 0.324 4.445 4.120 0.000 0.000 0.269 159 V C -2.047 174.112 176.094 0.109 0.000 1.040 159 V CA -1.312 61.091 62.300 0.172 0.000 0.813 159 V CB 0.780 32.573 31.823 -0.050 0.000 1.065 159 V HN 0.704 nan 8.190 nan 0.000 0.457 160 P HA 0.109 nan 4.420 nan 0.000 0.267 160 P C 0.717 178.108 177.300 0.152 0.000 1.200 160 P CA 0.136 63.369 63.100 0.223 0.000 0.772 160 P CB 0.369 32.307 31.700 0.398 0.000 0.855 161 c N 0.381 119.070 118.600 0.149 0.000 4.552 161 c HA -0.068 4.502 4.570 0.000 0.000 0.268 161 c C 1.092 175.193 174.090 0.018 0.000 1.288 161 c CA 0.712 57.114 56.329 0.122 0.000 1.776 161 c CB -2.283 40.378 42.510 0.251 0.000 1.415 161 c HN 0.794 nan 8.230 nan 0.000 0.729 162 A N -0.209 122.602 122.820 -0.016 0.000 2.247 162 A HA 0.799 5.120 4.320 0.000 0.000 0.313 162 A C 0.096 177.663 177.584 -0.028 0.000 1.109 162 A CA 1.137 53.131 52.037 -0.071 0.000 0.890 162 A CB 0.774 19.707 19.000 -0.111 0.000 1.239 162 A HN 1.780 nan 8.150 nan 0.000 0.506 170 L N -0.294 120.992 121.223 0.106 0.000 2.719 170 L HA 0.524 4.864 4.340 0.000 0.000 0.236 170 L C -0.485 176.462 176.870 0.128 0.000 1.285 170 L CA -0.463 54.461 54.840 0.141 0.000 1.222 170 L CB -0.247 41.933 42.059 0.201 0.000 1.493 170 L HN 0.481 nan 8.230 nan 0.000 0.415 171 c N 0.237 118.901 118.600 0.107 0.000 3.245 171 c HA 0.098 4.668 4.570 0.000 0.000 0.254 171 c C 1.884 176.025 174.090 0.086 0.000 1.931 171 c CA -0.260 56.135 56.329 0.109 0.000 1.726 171 c CB 0.175 42.739 42.510 0.089 0.000 3.348 171 c HN 0.814 nan 8.230 nan 0.000 0.458 172 Q N 0.396 120.243 119.800 0.079 0.000 2.224 172 Q HA -0.006 4.334 4.340 0.000 0.000 0.203 172 Q C 1.419 177.433 176.000 0.024 0.000 0.970 172 Q CA 1.485 57.320 55.803 0.052 0.000 0.865 172 Q CB 0.175 28.948 28.738 0.060 0.000 0.922 172 Q HN 0.720 nan 8.270 nan 0.000 0.445 173 L N -0.644 120.593 121.223 0.023 0.000 2.590 173 L HA 0.192 4.532 4.340 0.000 0.000 0.227 173 L C 0.260 177.059 176.870 -0.119 0.000 1.099 173 L CA -0.318 54.499 54.840 -0.037 0.000 0.872 173 L CB 1.174 43.218 42.059 -0.024 0.000 1.088 173 L HN 0.344 nan 8.230 nan 0.000 0.479 174 c N -2.862 115.724 118.600 -0.022 0.000 3.432 174 c HA 0.407 4.977 4.570 0.000 0.000 0.242 174 c C -2.757 171.438 174.090 0.174 0.000 1.152 174 c CA -2.230 54.113 56.329 0.023 0.000 1.242 174 c CB -0.608 42.167 42.510 0.442 0.000 1.802 174 c HN -0.076 nan 8.230 nan 0.000 0.577 175 P HA 0.290 nan 4.420 nan 0.000 0.250 175 P C 1.267 178.636 177.300 0.114 0.000 1.161 175 P CA 2.509 65.662 63.100 0.088 0.000 0.863 175 P CB -0.170 31.563 31.700 0.055 0.000 0.827 176 G N 2.307 111.169 108.800 0.105 0.000 2.545 176 G HA2 -0.217 3.743 3.960 0.000 0.000 0.195 176 G HA3 -0.217 3.743 3.960 0.000 0.000 0.195 176 G C 0.156 175.111 174.900 0.092 0.000 1.009 176 G CA -0.144 45.008 45.100 0.086 0.000 0.703 176 G HN 0.545 nan 8.290 nan 0.000 0.479 177 c N 1.352 120.039 118.600 0.146 0.000 3.873 177 c HA 0.148 4.718 4.570 0.000 0.000 0.302 177 c C 1.657 175.809 174.090 0.103 0.000 1.266 177 c CA 0.723 57.141 56.329 0.149 0.000 2.185 177 c CB -1.926 40.642 42.510 0.097 0.000 1.380 177 c HN 1.641 nan 8.230 nan 0.000 0.623 178 G N -0.200 108.644 108.800 0.074 0.000 2.537 178 G HA2 0.610 4.570 3.960 0.000 0.000 0.297 178 G HA3 0.610 4.570 3.960 0.000 0.000 0.297 178 G C -0.364 174.466 174.900 -0.117 0.000 1.310 178 G CA 0.161 45.233 45.100 -0.047 0.000 1.027 178 G HN 0.950 nan 8.290 nan 0.000 0.505 179 c N -0.144 118.235 118.600 -0.367 0.000 2.949 179 c HA 0.713 5.283 4.570 0.000 0.000 0.306 179 c C 0.882 174.337 174.090 -1.058 0.000 1.045 179 c CA 0.014 55.745 56.329 -0.996 0.000 1.414 179 c CB -0.278 41.918 42.510 -0.524 0.000 1.854 179 c HN 1.118 nan 8.230 nan 0.000 0.487 180 S N 1.385 116.370 115.700 -1.192 0.000 1.670 180 S HA -0.181 4.289 4.470 0.000 0.000 0.245 180 S C 1.358 175.868 174.600 -0.150 0.000 0.926 180 S CA 1.659 59.565 58.200 -0.491 0.000 1.287 180 S CB -1.212 61.817 63.200 -0.285 0.000 1.553 180 S HN 0.757 nan 8.310 nan 0.000 0.527 181 S N 0.989 116.554 115.700 -0.226 0.000 2.593 181 S HA 0.327 4.797 4.470 0.000 0.000 0.217 181 S C 0.301 174.803 174.600 -0.162 0.000 0.966 181 S CA 0.678 58.817 58.200 -0.102 0.000 0.914 181 S CB 0.434 63.531 63.200 -0.172 0.000 0.776 181 S HN 0.645 nan 8.310 nan 0.000 0.523 182 S N 1.243 116.713 115.700 -0.384 0.000 2.548 182 S HA 0.246 4.716 4.470 0.000 0.000 0.277 182 S C 0.737 174.771 174.600 -0.943 0.000 1.315 182 S CA -0.456 57.134 58.200 -1.016 0.000 1.050 182 S CB 1.156 63.642 63.200 -1.191 0.000 0.918 182 S HN 0.538 nan 8.310 nan 0.000 0.497 183 Q N 4.108 123.509 119.800 -0.665 0.000 1.865 183 Q HA 0.225 4.565 4.340 0.000 0.000 0.268 183 Q C -1.331 175.333 176.000 1.108 0.000 0.961 183 Q CA 0.061 56.391 55.803 0.878 0.000 0.870 183 Q CB -0.566 28.612 28.738 0.732 0.000 0.929 183 Q HN 0.498 nan 8.270 nan 0.000 0.450 184 P HA -0.025 nan 4.420 nan 0.000 0.251 184 P C -1.128 176.374 177.300 0.337 0.000 1.251 184 P CA 0.831 64.024 63.100 0.154 0.000 0.763 184 P CB -0.219 31.342 31.700 -0.231 0.000 1.067 185 Y N -4.132 116.237 120.300 0.115 0.000 2.876 185 Y HA 0.642 5.192 4.550 0.000 0.000 0.317 185 Y C 0.833 176.869 175.900 0.228 0.000 1.369 185 Y CA -3.026 55.159 58.100 0.142 0.000 1.101 185 Y CB -0.642 37.907 38.460 0.148 0.000 1.346 185 Y HN -0.100 nan 8.280 nan 0.000 0.505 186 F N -0.718 119.319 119.950 0.145 0.000 2.183 186 F HA -0.047 4.480 4.527 0.000 0.000 0.318 186 F C 1.218 177.046 175.800 0.046 0.000 0.533 186 F CA 1.186 59.194 58.000 0.014 0.000 0.912 186 F CB -1.416 37.528 39.000 -0.094 0.000 4.135 186 F HN 0.989 nan 8.300 nan 0.000 0.137 187 G N -0.250 108.019 108.800 -0.885 0.000 2.335 187 G HA2 0.152 4.113 3.960 0.000 0.000 0.285 187 G HA3 0.152 4.113 3.960 0.000 0.000 0.285 187 G C 0.405 175.129 174.900 -0.294 0.000 1.448 187 G CA 0.456 45.089 45.100 -0.778 0.000 1.070 187 G HN 0.664 nan 8.290 nan 0.000 0.564 188 Y N 1.073 121.311 120.300 -0.105 0.000 2.049 188 Y HA -0.216 4.334 4.550 0.000 0.000 0.277 188 Y C 3.451 179.374 175.900 0.038 0.000 1.143 188 Y CA 1.928 60.007 58.100 -0.036 0.000 1.115 188 Y CB -1.105 37.304 38.460 -0.085 0.000 0.975 188 Y HN 0.470 nan 8.280 nan 0.000 0.487 189 S N -0.727 115.118 115.700 0.241 0.000 2.406 189 S HA -0.316 4.154 4.470 0.000 0.000 0.242 189 S C 2.298 177.057 174.600 0.265 0.000 1.079 189 S CA 1.724 60.041 58.200 0.194 0.000 1.133 189 S CB -1.510 61.788 63.200 0.163 0.000 1.005 189 S HN 0.543 nan 8.310 nan 0.000 0.443 190 G N 0.441 109.366 108.800 0.208 0.000 2.603 190 G HA2 0.422 4.382 3.960 0.000 0.000 0.214 190 G HA3 0.422 4.382 3.960 0.000 0.000 0.214 190 G C 1.488 176.507 174.900 0.197 0.000 1.140 190 G CA 0.535 45.773 45.100 0.229 0.000 0.800 190 G HN 0.771 nan 8.290 nan 0.000 0.533 191 A N 0.834 123.751 122.820 0.162 0.000 1.929 191 A HA 0.121 4.441 4.320 0.000 0.000 0.216 191 A C 2.040 179.682 177.584 0.097 0.000 1.176 191 A CA 1.295 53.405 52.037 0.122 0.000 0.628 191 A CB -0.509 18.567 19.000 0.127 0.000 0.816 191 A HN 0.465 nan 8.150 nan 0.000 0.444 192 F N 0.451 120.410 119.950 0.015 0.000 2.365 192 F HA -0.023 4.504 4.527 0.000 0.000 0.300 192 F C 1.856 177.643 175.800 -0.021 0.000 1.090 192 F CA 1.865 59.841 58.000 -0.039 0.000 1.408 192 F CB -0.000 38.965 39.000 -0.058 0.000 1.060 192 F HN 0.147 nan 8.300 nan 0.000 0.534 193 K N -0.459 119.891 120.400 -0.082 0.000 2.186 193 K HA -0.071 4.249 4.320 0.000 0.000 0.202 193 K C 2.290 178.814 176.600 -0.125 0.000 1.052 193 K CA 1.007 57.221 56.287 -0.123 0.000 0.965 193 K CB -0.664 31.901 32.500 0.110 0.000 0.746 193 K HN 0.426 nan 8.250 nan 0.000 0.457 194 c N 0.309 118.872 118.600 -0.061 0.000 2.432 194 c HA 0.030 4.600 4.570 0.000 0.000 0.280 194 c C 2.225 176.247 174.090 -0.113 0.000 1.353 194 c CA 0.482 56.774 56.329 -0.061 0.000 1.766 194 c CB -0.814 41.692 42.510 -0.007 0.000 1.924 194 c HN 0.572 nan 8.230 nan 0.000 0.509 195 L N 1.064 122.177 121.223 -0.183 0.000 2.162 195 L HA 0.215 4.556 4.340 0.000 0.000 0.205 195 L C 1.726 178.526 176.870 -0.115 0.000 1.086 195 L CA 1.591 56.342 54.840 -0.148 0.000 0.778 195 L CB -0.862 41.098 42.059 -0.165 0.000 0.928 195 L HN 0.070 nan 8.230 nan 0.000 0.446 196 K N 2.010 122.249 120.400 -0.269 0.000 2.978 196 K HA 0.000 4.320 4.320 0.000 0.000 0.261 196 K C -0.745 175.796 176.600 -0.100 0.000 1.181 196 K CA 0.508 56.694 56.287 -0.168 0.000 1.164 196 K CB -1.215 31.095 32.500 -0.316 0.000 1.331 196 K HN 0.396 nan 8.250 nan 0.000 0.266 197 D N -0.972 119.387 120.400 -0.068 0.000 5.276 197 D HA -0.067 4.573 4.640 0.000 0.000 0.224 197 D C 0.381 176.647 176.300 -0.057 0.000 1.626 197 D CA 1.118 55.085 54.000 -0.054 0.000 1.327 197 D CB -0.910 39.859 40.800 -0.052 0.000 0.518 197 D HN 0.433 nan 8.370 nan 0.000 0.239 198 G N 2.010 110.784 108.800 -0.045 0.000 2.391 198 G HA2 -0.010 3.950 3.960 0.000 0.000 0.204 198 G HA3 -0.010 3.950 3.960 0.000 0.000 0.204 198 G C 0.073 174.947 174.900 -0.043 0.000 1.012 198 G CA 0.198 45.270 45.100 -0.047 0.000 0.651 198 G HN 1.482 nan 8.290 nan 0.000 0.494 199 L N 1.770 122.964 121.223 -0.048 0.000 2.265 199 L HA 0.846 5.186 4.340 0.000 0.000 0.289 199 L C 0.782 177.642 176.870 -0.017 0.000 1.033 199 L CA -0.404 54.402 54.840 -0.057 0.000 0.814 199 L CB 1.103 43.107 42.059 -0.091 0.000 1.203 199 L HN 0.748 nan 8.230 nan 0.000 0.423 200 G N 3.179 111.969 108.800 -0.017 0.000 2.444 200 G HA2 -0.062 3.898 3.960 0.000 0.000 0.289 200 G HA3 -0.062 3.898 3.960 0.000 0.000 0.289 200 G C 0.287 175.270 174.900 0.138 0.000 0.814 200 G CA 0.230 45.348 45.100 0.031 0.000 1.820 200 G HN 0.928 nan 8.290 nan 0.000 0.453 201 D N -0.030 120.480 120.400 0.183 0.000 2.982 201 D HA -0.189 4.451 4.640 0.000 0.000 0.211 201 D C 0.394 176.791 176.300 0.161 0.000 1.181 201 D CA 0.807 54.909 54.000 0.170 0.000 0.591 201 D CB -0.883 40.007 40.800 0.150 0.000 1.066 201 D HN 0.265 nan 8.370 nan 0.000 0.404 202 V N -0.340 119.583 119.914 0.014 0.000 2.350 202 V HA 0.631 4.751 4.120 0.000 0.000 0.285 202 V C 0.324 176.154 176.094 -0.440 0.000 1.014 202 V CA -1.022 61.134 62.300 -0.240 0.000 0.831 202 V CB 1.826 33.470 31.823 -0.299 0.000 1.000 202 V HN 0.260 nan 8.190 nan 0.000 0.433 203 A N 4.945 127.498 122.820 -0.445 0.000 2.340 203 A HA 0.850 5.170 4.320 0.000 0.000 0.297 203 A C -0.979 176.387 177.584 -0.362 0.000 1.195 203 A CA -0.375 51.455 52.037 -0.345 0.000 0.769 203 A CB 0.519 19.454 19.000 -0.109 0.000 1.163 203 A HN 0.604 nan 8.150 nan 0.000 0.472 204 F N 3.059 123.025 119.950 0.026 0.000 2.404 204 F HA 0.447 4.975 4.527 0.000 0.000 0.359 204 F C 0.846 176.750 175.800 0.174 0.000 1.134 204 F CA -0.146 57.925 58.000 0.118 0.000 1.160 204 F CB 0.971 40.067 39.000 0.159 0.000 1.186 204 F HN 0.508 nan 8.300 nan 0.000 0.526 205 V N 0.281 120.380 119.914 0.308 0.000 3.165 205 V HA 0.649 4.769 4.120 0.000 0.000 0.307 205 V C -0.387 175.829 176.094 0.203 0.000 1.281 205 V CA -1.331 61.134 62.300 0.274 0.000 1.056 205 V CB 1.544 33.455 31.823 0.147 0.000 1.178 205 V HN 0.516 nan 8.190 nan 0.000 0.475 206 K N 0.181 120.567 120.400 -0.024 0.000 2.098 206 K HA 0.374 4.694 4.320 0.000 0.000 0.244 206 K C 0.989 177.451 176.600 -0.230 0.000 1.014 206 K CA 0.031 56.181 56.287 -0.230 0.000 0.917 206 K CB 1.220 33.165 32.500 -0.925 0.000 1.072 206 K HN 0.834 nan 8.250 nan 0.000 0.477 207 Q N 1.274 120.899 119.800 -0.291 0.000 2.398 207 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 207 Q C 0.667 176.363 176.000 -0.506 0.000 0.932 207 Q CA 1.416 56.980 55.803 -0.399 0.000 0.916 207 Q CB 0.177 28.468 28.738 -0.745 0.000 1.024 207 Q HN 0.873 nan 8.270 nan 0.000 0.504 208 E N 0.449 120.333 120.200 -0.526 0.000 2.465 208 E HA 0.057 4.407 4.350 0.000 0.000 0.191 208 E C 0.701 177.103 176.600 -0.330 0.000 1.053 208 E CA 0.246 56.346 56.400 -0.500 0.000 0.869 208 E CB 0.283 29.685 29.700 -0.496 0.000 0.977 208 E HN 0.263 nan 8.360 nan 0.000 0.483 209 T N 1.188 115.553 114.554 -0.315 0.000 2.770 209 T HA -0.093 4.257 4.350 0.000 0.000 0.263 209 T C 1.638 176.147 174.700 -0.319 0.000 1.039 209 T CA 1.228 63.146 62.100 -0.304 0.000 1.142 209 T CB -0.002 68.703 68.868 -0.272 0.000 0.868 209 T HN 0.255 nan 8.240 nan 0.000 0.435 210 I N 0.708 121.176 120.570 -0.170 0.000 2.286 210 I HA -0.043 4.128 4.170 0.000 0.000 0.248 210 I C 1.884 177.934 176.117 -0.112 0.000 1.115 210 I CA 1.261 62.418 61.300 -0.239 0.000 1.392 210 I CB -2.013 35.965 38.000 -0.038 0.000 1.065 210 I HN 0.162 nan 8.210 nan 0.000 0.418 211 F N 1.419 121.232 119.950 -0.228 0.000 2.558 211 F HA 0.043 4.570 4.527 0.000 0.000 0.298 211 F C 2.507 178.198 175.800 -0.181 0.000 1.119 211 F CA 0.317 58.223 58.000 -0.156 0.000 1.451 211 F CB -0.949 37.992 39.000 -0.099 0.000 1.091 211 F HN 0.178 nan 8.300 nan 0.000 0.563 212 E N 0.346 120.526 120.200 -0.033 0.000 2.028 212 E HA -0.162 4.188 4.350 0.000 0.000 0.190 212 E C 1.698 178.204 176.600 -0.156 0.000 0.984 212 E CA 1.196 57.528 56.400 -0.113 0.000 0.800 212 E CB -0.088 29.509 29.700 -0.170 0.000 0.758 212 E HN 0.279 nan 8.360 nan 0.000 0.448 213 N N -0.396 118.129 118.700 -0.291 0.000 2.354 213 N HA 0.024 4.764 4.740 0.000 0.000 0.179 213 N C -0.320 175.077 175.510 -0.189 0.000 1.021 213 N CA 0.701 53.564 53.050 -0.311 0.000 0.887 213 N CB 0.371 38.405 38.487 -0.755 0.000 0.974 213 N HN 0.007 nan 8.380 nan 0.000 0.437 214 L N 0.716 121.818 121.223 -0.202 0.000 2.442 214 L HA 0.383 4.723 4.340 0.000 0.000 0.261 214 L C -2.036 174.744 176.870 -0.149 0.000 1.000 214 L CA -1.259 53.504 54.840 -0.130 0.000 0.882 214 L CB 2.471 44.465 42.059 -0.109 0.000 1.207 214 L HN -0.117 nan 8.230 nan 0.000 0.443 215 P HA -0.017 nan 4.420 nan 0.000 0.245 215 P C 0.447 177.703 177.300 -0.073 0.000 1.212 215 P CA 0.323 63.378 63.100 -0.075 0.000 0.774 215 P CB 0.533 32.209 31.700 -0.040 0.000 0.999 216 S N 0.582 116.238 115.700 -0.074 0.000 2.498 216 S HA 0.236 4.706 4.470 0.000 0.000 0.324 216 S C 1.226 175.784 174.600 -0.070 0.000 1.071 216 S CA -0.688 57.481 58.200 -0.052 0.000 1.113 216 S CB 0.521 63.710 63.200 -0.020 0.000 0.976 216 S HN -0.176 nan 8.310 nan 0.000 0.462 217 K N 3.443 123.798 120.400 -0.075 0.000 2.074 217 K HA -0.166 4.154 4.320 0.000 0.000 0.209 217 K C 0.795 177.368 176.600 -0.044 0.000 1.048 217 K CA 2.123 58.362 56.287 -0.080 0.000 0.926 217 K CB -0.244 32.224 32.500 -0.054 0.000 0.713 217 K HN 0.682 nan 8.250 nan 0.000 0.444 218 D N 0.166 120.551 120.400 -0.026 0.000 2.123 218 D HA -0.159 4.481 4.640 0.000 0.000 0.196 218 D C 1.835 178.135 176.300 -0.000 0.000 0.992 218 D CA 1.233 55.225 54.000 -0.013 0.000 0.833 218 D CB 0.065 40.859 40.800 -0.011 0.000 0.954 218 D HN 0.335 nan 8.370 nan 0.000 0.455 219 E N -0.090 120.120 120.200 0.017 0.000 2.152 219 E HA -0.061 4.290 4.350 0.000 0.000 0.192 219 E C 1.936 178.617 176.600 0.136 0.000 0.983 219 E CA 0.314 56.753 56.400 0.066 0.000 0.818 219 E CB 0.201 29.958 29.700 0.096 0.000 0.758 219 E HN 0.072 nan 8.360 nan 0.000 0.467 220 R N 0.279 120.822 120.500 0.072 0.000 2.235 220 R HA -0.063 4.277 4.340 0.000 0.000 0.213 220 R C 0.689 177.041 176.300 0.087 0.000 1.059 220 R CA 0.860 57.006 56.100 0.076 0.000 0.997 220 R CB 0.238 30.456 30.300 -0.137 0.000 0.884 220 R HN 0.105 nan 8.270 nan 0.000 0.462 221 D N -0.126 120.296 120.400 0.036 0.000 2.349 221 D HA -0.069 4.571 4.640 0.000 0.000 0.224 221 D C 1.068 177.365 176.300 -0.006 0.000 1.029 221 D CA 0.612 54.621 54.000 0.016 0.000 0.879 221 D CB 0.387 41.182 40.800 -0.008 0.000 0.906 221 D HN 0.242 nan 8.370 nan 0.000 0.528 222 Q N -0.901 118.891 119.800 -0.014 0.000 2.392 222 Q HA 0.037 4.377 4.340 0.000 0.000 0.203 222 Q C -0.478 175.271 176.000 -0.417 0.000 0.917 222 Q CA 0.282 55.956 55.803 -0.214 0.000 0.939 222 Q CB 0.494 29.048 28.738 -0.305 0.000 1.063 222 Q HN 0.212 nan 8.270 nan 0.000 0.516 223 Y N -0.647 119.651 120.300 -0.003 0.000 2.576 223 Y HA 0.457 5.007 4.550 0.000 0.000 0.346 223 Y C -0.299 175.603 175.900 0.004 0.000 1.018 223 Y CA -1.067 57.035 58.100 0.003 0.000 1.050 223 Y CB 1.843 40.332 38.460 0.049 0.000 1.280 223 Y HN -0.147 nan 8.280 nan 0.000 0.474 224 E N 0.633 120.933 120.200 0.167 0.000 2.445 224 E HA 0.555 4.905 4.350 0.000 0.000 0.273 224 E C -1.819 174.832 176.600 0.086 0.000 0.961 224 E CA -1.121 55.334 56.400 0.091 0.000 0.807 224 E CB 2.369 32.076 29.700 0.012 0.000 1.362 224 E HN 0.187 nan 8.360 nan 0.000 0.453 225 L N 1.096 122.362 121.223 0.071 0.000 2.344 225 L HA 0.411 4.751 4.340 0.000 0.000 0.272 225 L C -0.905 175.990 176.870 0.041 0.000 1.035 225 L CA -0.624 54.261 54.840 0.076 0.000 0.807 225 L CB 0.921 43.040 42.059 0.100 0.000 1.237 225 L HN 0.369 nan 8.230 nan 0.000 0.442 226 L N 1.798 123.059 121.223 0.064 0.000 2.307 226 L HA 0.576 4.916 4.340 0.000 0.000 0.284 226 L C -0.682 176.240 176.870 0.088 0.000 1.023 226 L CA -0.016 54.867 54.840 0.072 0.000 0.810 226 L CB 1.301 43.432 42.059 0.120 0.000 1.231 226 L HN 0.659 nan 8.230 nan 0.000 0.423 227 c N 2.833 121.468 118.600 0.059 0.000 2.614 227 c HA 0.418 4.988 4.570 0.000 0.000 0.320 227 c C 1.642 175.756 174.090 0.040 0.000 1.200 227 c CA -1.000 55.349 56.329 0.034 0.000 1.700 227 c CB 1.309 43.816 42.510 -0.005 0.000 2.275 227 c HN 0.654 nan 8.230 nan 0.000 0.492 228 L N 1.585 122.822 121.223 0.023 0.000 2.079 228 L HA -0.069 4.271 4.340 0.000 0.000 0.210 228 L C 1.579 178.458 176.870 0.015 0.000 1.081 228 L CA 1.926 56.781 54.840 0.024 0.000 0.752 228 L CB -0.997 41.064 42.059 0.004 0.000 0.896 228 L HN 0.850 nan 8.230 nan 0.000 0.433 229 D N 0.338 120.737 120.400 -0.002 0.000 3.032 229 D HA -0.059 4.581 4.640 0.000 0.000 0.241 229 D C 0.282 176.583 176.300 0.003 0.000 1.196 229 D CA -0.145 53.851 54.000 -0.007 0.000 0.927 229 D CB -1.216 39.569 40.800 -0.025 0.000 1.129 229 D HN 0.213 nan 8.370 nan 0.000 0.458 230 N N 1.106 119.816 118.700 0.017 0.000 3.046 230 N HA -0.217 4.523 4.740 0.000 0.000 0.301 230 N C -0.806 174.719 175.510 0.025 0.000 1.069 230 N CA 0.823 53.892 53.050 0.032 0.000 0.855 230 N CB -0.158 38.351 38.487 0.037 0.000 0.940 230 N HN 0.267 nan 8.380 nan 0.000 0.623 231 T N 0.420 114.986 114.554 0.020 0.000 2.942 231 T HA 0.288 4.638 4.350 0.000 0.000 0.327 231 T C -0.665 174.037 174.700 0.002 0.000 1.360 231 T CA -0.646 61.457 62.100 0.006 0.000 1.055 231 T CB 1.587 70.454 68.868 -0.002 0.000 1.261 231 T HN 0.202 nan 8.240 nan 0.000 0.485 232 R N 1.828 122.321 120.500 -0.011 0.000 2.404 232 R HA 0.739 5.079 4.340 0.000 0.000 0.291 232 R C -0.567 175.727 176.300 -0.009 0.000 1.025 232 R CA -0.588 55.501 56.100 -0.019 0.000 0.991 232 R CB 0.979 31.249 30.300 -0.050 0.000 1.053 232 R HN 0.406 nan 8.270 nan 0.000 0.479 233 K N 2.386 122.789 120.400 0.005 0.000 2.546 233 K HA 0.327 4.647 4.320 0.000 0.000 0.264 233 K C -2.734 173.889 176.600 0.039 0.000 0.937 233 K CA -2.163 54.132 56.287 0.013 0.000 0.833 233 K CB 2.356 34.861 32.500 0.008 0.000 1.378 233 K HN 0.293 nan 8.250 nan 0.000 0.432 234 P HA -0.138 nan 4.420 nan 0.000 0.261 234 P C 0.837 178.203 177.300 0.110 0.000 1.165 234 P CA 0.144 63.281 63.100 0.063 0.000 0.759 234 P CB 0.339 32.064 31.700 0.042 0.000 0.772 235 V N 0.065 120.074 119.914 0.159 0.000 3.330 235 V HA -0.167 3.953 4.120 0.000 0.000 0.273 235 V C 0.959 177.284 176.094 0.385 0.000 1.179 235 V CA 1.652 64.109 62.300 0.260 0.000 1.174 235 V CB -1.077 30.915 31.823 0.281 0.000 0.794 235 V HN 0.275 nan 8.190 nan 0.000 0.527 236 D N 1.441 122.006 120.400 0.274 0.000 2.271 236 D HA -0.005 4.635 4.640 0.000 0.000 0.206 236 D C 1.178 177.475 176.300 -0.005 0.000 0.967 236 D CA 1.125 55.281 54.000 0.261 0.000 0.867 236 D CB 0.042 40.944 40.800 0.171 0.000 0.960 236 D HN 0.871 nan 8.370 nan 0.000 0.509 237 E N 0.922 121.102 120.200 -0.034 0.000 2.490 237 E HA 0.073 4.423 4.350 0.000 0.000 0.232 237 E C -0.266 176.251 176.600 -0.138 0.000 1.091 237 E CA -0.460 55.831 56.400 -0.182 0.000 1.050 237 E CB -0.076 29.564 29.700 -0.101 0.000 1.342 237 E HN 0.445 nan 8.360 nan 0.000 0.454 238 Y N 0.037 120.345 120.300 0.014 0.000 2.523 238 Y HA 0.282 4.832 4.550 0.000 0.000 0.279 238 Y C 1.516 177.401 175.900 -0.025 0.000 1.139 238 Y CA -0.288 57.814 58.100 0.004 0.000 1.296 238 Y CB 0.002 38.480 38.460 0.030 0.000 1.045 238 Y HN 0.129 nan 8.280 nan 0.000 0.538 239 E N 0.772 120.873 120.200 -0.165 0.000 2.418 239 E HA -0.170 4.181 4.350 0.000 0.000 0.197 239 E C 1.408 177.929 176.600 -0.131 0.000 1.026 239 E CA 0.853 57.240 56.400 -0.023 0.000 0.862 239 E CB 0.141 29.788 29.700 -0.088 0.000 0.799 239 E HN 0.731 nan 8.360 nan 0.000 0.518 240 Q N -1.004 118.682 119.800 -0.191 0.000 2.391 240 Q HA 0.071 4.411 4.340 0.000 0.000 0.243 240 Q C 0.038 175.899 176.000 -0.232 0.000 0.874 240 Q CA 0.255 55.934 55.803 -0.206 0.000 0.950 240 Q CB 0.969 29.632 28.738 -0.126 0.000 1.103 240 Q HN 0.058 nan 8.270 nan 0.000 0.544 241 c N 2.846 121.342 118.600 -0.173 0.000 2.647 241 c HA 0.454 5.024 4.570 0.000 0.000 0.273 241 c C -1.180 172.885 174.090 -0.041 0.000 1.088 241 c CA -0.732 55.530 56.329 -0.112 0.000 1.529 241 c CB -0.528 41.982 42.510 -0.001 0.000 1.810 241 c HN 0.381 nan 8.230 nan 0.000 0.422 242 H N 1.186 120.243 119.070 -0.022 0.000 2.877 242 H HA 0.310 4.866 4.556 0.000 0.000 0.347 242 H C 0.269 175.631 175.328 0.056 0.000 1.042 242 H CA -0.909 55.144 56.048 0.007 0.000 1.276 242 H CB 0.674 30.342 29.762 -0.157 0.000 1.681 242 H HN 0.239 nan 8.280 nan 0.000 0.521 243 L N 1.389 122.771 121.223 0.265 0.000 2.021 243 L HA -0.153 4.187 4.340 0.000 0.000 0.215 243 L C 1.086 178.100 176.870 0.241 0.000 1.074 243 L CA 2.313 57.282 54.840 0.215 0.000 0.760 243 L CB -0.439 41.754 42.059 0.224 0.000 0.889 243 L HN 0.871 nan 8.230 nan 0.000 0.433 244 A N -1.577 121.440 122.820 0.328 0.000 2.511 244 A HA 0.571 4.891 4.320 0.000 0.000 0.293 244 A C -0.959 176.788 177.584 0.273 0.000 1.098 244 A CA -0.647 51.559 52.037 0.281 0.000 0.643 244 A CB 1.115 20.201 19.000 0.143 0.000 1.302 244 A HN 0.047 nan 8.150 nan 0.000 0.446 245 R N -0.218 120.373 120.500 0.151 0.000 2.604 245 R HA 0.737 5.077 4.340 0.000 0.000 0.287 245 R C -1.609 174.633 176.300 -0.096 0.000 0.970 245 R CA -0.385 55.720 56.100 0.008 0.000 0.946 245 R CB 1.718 31.973 30.300 -0.076 0.000 1.127 245 R HN 0.584 nan 8.270 nan 0.000 0.473 246 V N 5.337 125.114 119.914 -0.228 0.000 2.876 246 V HA 0.295 4.415 4.120 0.000 0.000 0.312 246 V C -1.879 174.061 176.094 -0.256 0.000 1.085 246 V CA -1.815 60.310 62.300 -0.292 0.000 0.945 246 V CB 2.354 33.888 31.823 -0.481 0.000 1.017 246 V HN 0.767 nan 8.190 nan 0.000 0.428 247 P HA -0.008 nan 4.420 nan 0.000 0.216 247 P C 0.205 177.628 177.300 0.205 0.000 1.153 247 P CA 1.415 64.554 63.100 0.065 0.000 0.848 247 P CB 0.228 31.980 31.700 0.087 0.000 0.787 248 S N -3.389 112.489 115.700 0.297 0.000 2.769 248 S HA -0.058 4.412 4.470 0.000 0.000 0.269 248 S C -1.333 173.690 174.600 0.704 0.000 0.604 248 S CA -0.779 57.847 58.200 0.711 0.000 1.254 248 S CB -1.542 62.006 63.200 0.580 0.000 1.487 248 S HN 0.234 nan 8.310 nan 0.000 0.535 249 H N 1.847 121.281 119.070 0.607 0.000 2.580 249 H HA 0.642 5.198 4.556 0.000 0.000 0.322 249 H C 0.579 176.129 175.328 0.370 0.000 1.082 249 H CA 0.042 56.356 56.048 0.443 0.000 1.383 249 H CB 1.468 31.514 29.762 0.474 0.000 1.450 249 H HN 0.875 nan 8.280 nan 0.000 0.505 250 A N 2.808 125.847 122.820 0.365 0.000 2.469 250 A HA 0.470 4.790 4.320 0.000 0.000 0.299 250 A C -0.534 177.212 177.584 0.270 0.000 1.098 250 A CA -0.747 51.480 52.037 0.317 0.000 0.737 250 A CB 1.501 20.642 19.000 0.235 0.000 1.312 250 A HN 0.515 nan 8.150 nan 0.000 0.414 251 V N 0.704 120.777 119.914 0.265 0.000 2.394 251 V HA 0.742 4.863 4.120 0.000 0.000 0.282 251 V C -0.001 176.140 176.094 0.079 0.000 1.031 251 V CA -0.380 62.028 62.300 0.180 0.000 0.881 251 V CB 0.695 32.664 31.823 0.244 0.000 0.982 251 V HN 1.624 nan 8.190 nan 0.000 0.451 252 V N 3.487 123.405 119.914 0.008 0.000 2.472 252 V HA 1.016 5.136 4.120 0.000 0.000 0.290 252 V C 0.211 176.252 176.094 -0.089 0.000 1.037 252 V CA 0.144 62.431 62.300 -0.020 0.000 0.908 252 V CB 0.829 32.644 31.823 -0.013 0.000 0.985 252 V HN 1.794 nan 8.190 nan 0.000 0.454 253 A N 4.702 127.484 122.820 -0.063 0.000 2.435 253 A HA 0.774 5.094 4.320 0.000 0.000 0.304 253 A C 0.107 177.651 177.584 -0.066 0.000 1.064 253 A CA -1.163 50.824 52.037 -0.084 0.000 0.727 253 A CB 1.251 20.216 19.000 -0.058 0.000 1.284 253 A HN 0.987 nan 8.150 nan 0.000 0.415 254 R N 0.660 121.103 120.500 -0.095 0.000 2.655 254 R HA -0.020 4.320 4.340 0.000 0.000 0.266 254 R C 1.402 177.673 176.300 -0.050 0.000 0.981 254 R CA 0.769 56.814 56.100 -0.091 0.000 1.098 254 R CB 0.320 30.533 30.300 -0.144 0.000 0.928 254 R HN 0.932 nan 8.270 nan 0.000 0.425 255 S N 1.072 116.750 115.700 -0.036 0.000 2.335 255 S HA -0.076 4.394 4.470 0.000 0.000 0.217 255 S C 0.958 175.554 174.600 -0.007 0.000 1.032 255 S CA 0.517 58.708 58.200 -0.015 0.000 0.985 255 S CB 0.086 63.280 63.200 -0.010 0.000 0.896 255 S HN 0.431 nan 8.310 nan 0.000 0.445 256 V N 1.947 121.859 119.914 -0.004 0.000 2.378 256 V HA 0.529 4.649 4.120 0.000 0.000 0.288 256 V C -1.010 175.101 176.094 0.030 0.000 1.016 256 V CA -0.300 62.008 62.300 0.014 0.000 0.840 256 V CB 0.858 32.694 31.823 0.021 0.000 0.994 256 V HN 0.467 nan 8.190 nan 0.000 0.431 257 D N 3.187 123.607 120.400 0.033 0.000 2.895 257 D HA -0.110 4.530 4.640 0.000 0.000 0.197 257 D C 0.688 177.010 176.300 0.036 0.000 0.971 257 D CA 1.256 55.294 54.000 0.062 0.000 0.997 257 D CB -1.199 39.681 40.800 0.134 0.000 1.049 257 D HN 1.020 nan 8.370 nan 0.000 0.450 258 G N 0.532 109.324 108.800 -0.012 0.000 2.716 258 G HA2 0.280 4.240 3.960 0.000 0.000 0.251 258 G HA3 0.280 4.240 3.960 0.000 0.000 0.251 258 G C 0.558 175.459 174.900 0.002 0.000 1.224 258 G CA -0.223 44.854 45.100 -0.038 0.000 0.891 258 G HN 0.086 nan 8.290 nan 0.000 0.561 259 K N 0.429 120.831 120.400 0.003 0.000 3.129 259 K HA 0.107 4.427 4.320 0.000 0.000 0.224 259 K C 0.967 177.602 176.600 0.059 0.000 1.249 259 K CA -0.225 56.083 56.287 0.034 0.000 1.177 259 K CB 1.041 33.561 32.500 0.034 0.000 1.393 259 K HN 0.832 nan 8.250 nan 0.000 0.459 260 E N 1.972 122.207 120.200 0.057 0.000 2.055 260 E HA -0.302 4.048 4.350 0.000 0.000 0.209 260 E C 1.265 177.955 176.600 0.149 0.000 1.036 260 E CA 2.037 58.488 56.400 0.085 0.000 0.849 260 E CB 0.094 29.829 29.700 0.059 0.000 0.767 260 E HN 0.296 nan 8.360 nan 0.000 0.461 261 D N -0.399 120.084 120.400 0.138 0.000 2.264 261 D HA -0.124 4.516 4.640 0.000 0.000 0.208 261 D C 1.950 178.379 176.300 0.214 0.000 0.966 261 D CA 0.360 54.477 54.000 0.195 0.000 0.864 261 D CB -0.013 40.870 40.800 0.138 0.000 0.933 261 D HN 0.211 nan 8.370 nan 0.000 0.499 262 L N 0.413 121.725 121.223 0.149 0.000 2.049 262 L HA 0.059 4.399 4.340 0.000 0.000 0.203 262 L C 2.384 179.331 176.870 0.128 0.000 1.074 262 L CA 0.939 55.847 54.840 0.114 0.000 0.749 262 L CB -0.585 41.523 42.059 0.082 0.000 0.907 262 L HN 0.035 nan 8.230 nan 0.000 0.439 263 I N -1.080 119.582 120.570 0.152 0.000 2.118 263 I HA -0.389 3.781 4.170 0.000 0.000 0.241 263 I C 2.296 178.552 176.117 0.232 0.000 1.070 263 I CA 2.052 63.465 61.300 0.189 0.000 1.327 263 I CB -0.631 37.454 38.000 0.142 0.000 1.034 263 I HN 0.594 nan 8.210 nan 0.000 0.405 264 W N 2.115 123.467 121.300 0.086 0.000 2.699 264 W HA -0.111 4.549 4.660 0.000 0.000 0.249 264 W C 1.852 178.424 176.519 0.088 0.000 1.280 264 W CA 0.687 58.079 57.345 0.079 0.000 1.345 264 W CB 0.008 29.514 29.460 0.078 0.000 1.128 264 W HN 0.272 nan 8.180 nan 0.000 0.642 265 E N 0.493 120.664 120.200 -0.050 0.000 2.102 265 E HA -0.163 4.187 4.350 0.000 0.000 0.190 265 E C 2.132 178.640 176.600 -0.153 0.000 0.971 265 E CA 0.590 56.907 56.400 -0.138 0.000 0.821 265 E CB -0.194 29.521 29.700 0.025 0.000 0.777 265 E HN 0.124 nan 8.360 nan 0.000 0.460 266 L N 0.828 122.019 121.223 -0.052 0.000 1.910 266 L HA -0.236 4.104 4.340 0.000 0.000 0.221 266 L C 2.069 178.910 176.870 -0.049 0.000 1.084 266 L CA 1.483 56.319 54.840 -0.007 0.000 0.779 266 L CB -0.709 41.408 42.059 0.095 0.000 0.888 266 L HN 0.170 nan 8.230 nan 0.000 0.432 267 L N 0.239 121.427 121.223 -0.058 0.000 2.064 267 L HA -0.346 3.994 4.340 0.000 0.000 0.216 267 L C 2.416 179.140 176.870 -0.243 0.000 1.077 267 L CA 2.121 56.850 54.840 -0.185 0.000 0.766 267 L CB -1.682 40.146 42.059 -0.385 0.000 0.890 267 L HN 0.620 nan 8.230 nan 0.000 0.435 268 N N -1.210 117.132 118.700 -0.597 0.000 2.396 268 N HA -0.176 4.564 4.740 0.000 0.000 0.180 268 N C 1.742 177.088 175.510 -0.274 0.000 1.028 268 N CA 0.559 53.209 53.050 -0.665 0.000 0.893 268 N CB 0.198 37.874 38.487 -1.350 0.000 0.967 268 N HN 0.532 nan 8.380 nan 0.000 0.440 269 Q N -0.664 119.031 119.800 -0.175 0.000 2.396 269 Q HA 0.190 4.530 4.340 0.000 0.000 0.209 269 Q C 1.323 177.350 176.000 0.045 0.000 0.906 269 Q CA 0.101 55.856 55.803 -0.080 0.000 0.927 269 Q CB 0.382 29.118 28.738 -0.004 0.000 1.069 269 Q HN 0.336 nan 8.270 nan 0.000 0.523 270 A N 0.651 123.565 122.820 0.157 0.000 2.238 270 A HA -0.102 4.218 4.320 0.000 0.000 0.208 270 A C 1.582 179.333 177.584 0.279 0.000 1.177 270 A CA 0.568 52.851 52.037 0.410 0.000 0.804 270 A CB -0.055 19.215 19.000 0.450 0.000 0.823 270 A HN 0.418 nan 8.150 nan 0.000 0.482 271 Q N -1.226 118.622 119.800 0.080 0.000 2.280 271 Q HA 0.153 4.493 4.340 0.000 0.000 0.228 271 Q C 1.351 177.313 176.000 -0.063 0.000 0.857 271 Q CA 0.768 56.571 55.803 -0.000 0.000 0.939 271 Q CB 0.035 28.814 28.738 0.068 0.000 1.114 271 Q HN 0.332 nan 8.270 nan 0.000 0.514 272 E N 0.623 120.719 120.200 -0.173 0.000 2.075 272 E HA 0.033 4.383 4.350 0.000 0.000 0.190 272 E C -0.437 175.908 176.600 -0.426 0.000 0.969 272 E CA 0.941 57.147 56.400 -0.324 0.000 0.815 272 E CB 0.152 29.574 29.700 -0.463 0.000 0.776 272 E HN 0.579 nan 8.360 nan 0.000 0.457 273 H N -1.461 117.494 119.070 -0.192 0.000 2.487 273 H HA 0.290 4.846 4.556 0.000 0.000 0.333 273 H C -0.527 174.562 175.328 -0.398 0.000 1.114 273 H CA -0.011 55.689 56.048 -0.579 0.000 1.310 273 H CB 0.549 29.702 29.762 -1.016 0.000 1.462 273 H HN -0.004 nan 8.280 nan 0.000 0.516 274 F N -1.237 118.763 119.950 0.082 0.000 2.840 274 F HA -0.250 4.277 4.527 0.000 0.000 0.310 274 F C 1.519 177.179 175.800 -0.234 0.000 0.688 274 F CA 0.586 58.559 58.000 -0.046 0.000 1.286 274 F CB -2.021 37.030 39.000 0.085 0.000 1.612 274 F HN 0.746 nan 8.300 nan 0.000 0.335 275 G N -0.134 108.641 108.800 -0.043 0.000 2.608 275 G HA2 0.237 4.197 3.960 0.000 0.000 0.212 275 G HA3 0.237 4.197 3.960 0.000 0.000 0.212 275 G C 1.123 176.022 174.900 -0.001 0.000 1.572 275 G CA 0.608 45.673 45.100 -0.057 0.000 1.064 275 G HN 0.152 nan 8.290 nan 0.000 0.556 276 K N -0.299 120.123 120.400 0.036 0.000 1.965 276 K HA -0.037 4.283 4.320 0.000 0.000 0.214 276 K C 0.860 177.421 176.600 -0.064 0.000 1.042 276 K CA 1.091 57.342 56.287 -0.060 0.000 0.950 276 K CB -0.450 31.966 32.500 -0.140 0.000 0.733 276 K HN 0.317 nan 8.250 nan 0.000 0.441 277 D N 1.386 121.767 120.400 -0.032 0.000 2.517 277 D HA 0.179 4.819 4.640 0.000 0.000 0.220 277 D C -1.058 175.227 176.300 -0.026 0.000 1.158 277 D CA 0.216 54.202 54.000 -0.024 0.000 0.992 277 D CB -0.238 40.562 40.800 0.001 0.000 1.058 277 D HN 0.141 nan 8.370 nan 0.000 0.516 278 K N 0.531 120.911 120.400 -0.034 0.000 2.675 278 K HA 0.154 4.474 4.320 0.000 0.000 0.280 278 K C -1.599 174.988 176.600 -0.022 0.000 0.993 278 K CA -0.563 55.706 56.287 -0.029 0.000 0.863 278 K CB 1.104 33.580 32.500 -0.040 0.000 1.438 278 K HN -0.026 nan 8.250 nan 0.000 0.389 279 S N 1.767 117.462 115.700 -0.008 0.000 2.078 279 S HA 0.377 4.847 4.470 0.000 0.000 0.168 279 S C -0.240 174.385 174.600 0.043 0.000 1.542 279 S CA -0.131 58.073 58.200 0.008 0.000 1.223 279 S CB 0.107 63.307 63.200 0.000 0.000 1.152 279 S HN 0.663 nan 8.310 nan 0.000 0.452 280 G N 2.336 111.192 108.800 0.094 0.000 3.714 280 G HA2 0.274 4.234 3.960 0.000 0.000 0.276 280 G HA3 0.274 4.234 3.960 0.000 0.000 0.276 280 G C 0.616 175.696 174.900 0.299 0.000 1.058 280 G CA -0.012 45.192 45.100 0.173 0.000 1.700 280 G HN 0.693 nan 8.290 nan 0.000 0.605 281 D N 0.722 121.228 120.400 0.177 0.000 4.566 281 D HA -0.374 4.266 4.640 0.000 0.000 0.229 281 D C 1.121 177.560 176.300 0.231 0.000 1.852 281 D CA 2.279 56.380 54.000 0.168 0.000 1.417 281 D CB -0.910 39.989 40.800 0.166 0.000 0.881 281 D HN 0.375 nan 8.370 nan 0.000 1.017 282 F N 0.779 120.815 119.950 0.143 0.000 2.050 282 F HA 0.264 4.791 4.527 0.000 0.000 0.284 282 F C 0.733 176.544 175.800 0.019 0.000 1.194 282 F CA 2.266 60.285 58.000 0.031 0.000 1.131 282 F CB -0.685 38.190 39.000 -0.209 0.000 1.009 282 F HN 0.283 nan 8.300 nan 0.000 0.487 283 Q N 0.353 119.915 119.800 -0.398 0.000 2.476 283 Q HA -0.157 4.183 4.340 0.000 0.000 0.256 283 Q C 0.186 175.463 176.000 -1.205 0.000 1.269 283 Q CA 0.139 55.607 55.803 -0.558 0.000 0.627 283 Q CB -0.637 27.907 28.738 -0.324 0.000 0.751 283 Q HN 0.493 nan 8.270 nan 0.000 0.317 284 L N 3.667 124.272 121.223 -1.031 0.000 1.932 284 L HA -0.107 4.233 4.340 0.000 0.000 0.217 284 L C 1.303 177.629 176.870 -0.906 0.000 1.077 284 L CA 2.227 56.339 54.840 -1.213 0.000 0.765 284 L CB -0.453 40.626 42.059 -1.635 0.000 0.888 284 L HN 0.727 nan 8.230 nan 0.000 0.433 285 F N -0.113 119.604 119.950 -0.388 0.000 2.811 285 F HA 0.309 4.836 4.527 0.000 0.000 0.292 285 F C 0.736 176.394 175.800 -0.237 0.000 1.240 285 F CA 0.197 58.022 58.000 -0.293 0.000 1.422 285 F CB -1.026 37.746 39.000 -0.380 0.000 1.045 285 F HN 0.165 nan 8.300 nan 0.000 0.512 286 S N -1.528 114.091 115.700 -0.135 0.000 2.680 286 S HA 0.603 5.073 4.470 0.000 0.000 0.284 286 S C -1.003 173.512 174.600 -0.142 0.000 1.055 286 S CA -0.642 57.495 58.200 -0.105 0.000 0.849 286 S CB 1.413 64.554 63.200 -0.098 0.000 1.068 286 S HN 0.098 nan 8.310 nan 0.000 0.453 287 S N 0.940 116.595 115.700 -0.076 0.000 2.565 287 S HA 0.706 5.176 4.470 0.000 0.000 0.274 287 S C -2.656 171.904 174.600 -0.067 0.000 1.144 287 S CA -0.904 57.270 58.200 -0.043 0.000 0.849 287 S CB 1.426 64.662 63.200 0.061 0.000 1.103 287 S HN 0.537 nan 8.310 nan 0.000 0.455 288 P HA 0.045 nan 4.420 nan 0.000 0.226 288 P C 0.601 177.698 177.300 -0.338 0.000 1.153 288 P CA 0.837 63.774 63.100 -0.271 0.000 0.777 288 P CB -0.117 31.362 31.700 -0.368 0.000 0.794 289 H N -1.273 117.782 119.070 -0.025 0.000 2.547 289 H HA 0.337 4.893 4.556 0.000 0.000 0.266 289 H C 1.389 176.638 175.328 -0.131 0.000 0.988 289 H CA 1.013 57.030 56.048 -0.052 0.000 1.147 289 H CB 0.059 29.842 29.762 0.034 0.000 1.365 289 H HN 0.159 nan 8.280 nan 0.000 0.589 290 G N 0.341 109.130 108.800 -0.019 0.000 2.280 290 G HA2 -0.179 3.781 3.960 0.000 0.000 0.277 290 G HA3 -0.179 3.781 3.960 0.000 0.000 0.277 290 G C 0.097 175.007 174.900 0.018 0.000 1.288 290 G CA -0.386 44.696 45.100 -0.029 0.000 1.075 290 G HN 0.016 nan 8.290 nan 0.000 0.480 291 K N 0.266 120.691 120.400 0.042 0.000 2.027 291 K HA 0.202 4.522 4.320 0.000 0.000 0.215 291 K C 1.289 177.932 176.600 0.071 0.000 1.027 291 K CA 1.149 57.466 56.287 0.050 0.000 0.967 291 K CB -0.933 31.606 32.500 0.066 0.000 0.867 291 K HN 0.422 nan 8.250 nan 0.000 0.449 292 N N 1.130 119.897 118.700 0.111 0.000 3.271 292 N HA 0.148 4.888 4.740 0.000 0.000 0.303 292 N C -1.317 174.274 175.510 0.136 0.000 1.415 292 N CA -0.152 52.974 53.050 0.128 0.000 1.159 292 N CB 0.214 38.800 38.487 0.165 0.000 1.432 292 N HN -0.004 nan 8.380 nan 0.000 0.521 293 L N 1.443 122.730 121.223 0.108 0.000 2.290 293 L HA 0.310 4.650 4.340 0.000 0.000 0.284 293 L C 1.095 177.970 176.870 0.010 0.000 1.078 293 L CA -0.140 54.749 54.840 0.081 0.000 0.815 293 L CB 0.241 42.350 42.059 0.084 0.000 1.162 293 L HN 0.338 nan 8.230 nan 0.000 0.435 294 L N 2.269 123.443 121.223 -0.081 0.000 3.898 294 L HA -0.323 4.017 4.340 0.000 0.000 0.382 294 L C -0.259 176.034 176.870 -0.961 0.000 0.711 294 L CA 1.817 56.386 54.840 -0.450 0.000 2.828 294 L CB -1.340 40.411 42.059 -0.513 0.000 0.852 294 L HN 0.544 nan 8.230 nan 0.000 0.694 295 F N -1.969 118.085 119.950 0.173 0.000 2.711 295 F HA 0.535 5.062 4.527 0.000 0.000 0.313 295 F C 0.375 176.308 175.800 0.222 0.000 1.141 295 F CA -1.204 56.961 58.000 0.276 0.000 0.941 295 F CB 1.130 40.329 39.000 0.332 0.000 1.349 295 F HN -0.369 nan 8.300 nan 0.000 0.464 296 K N 0.426 121.066 120.400 0.400 0.000 2.144 296 K HA 0.221 4.541 4.320 0.000 0.000 0.270 296 K C -0.295 176.372 176.600 0.112 0.000 1.005 296 K CA -0.427 55.973 56.287 0.188 0.000 0.932 296 K CB 1.029 33.572 32.500 0.072 0.000 1.021 296 K HN 0.506 nan 8.250 nan 0.000 0.462 297 D N 0.223 120.639 120.400 0.027 0.000 2.264 297 D HA -0.093 4.547 4.640 0.000 0.000 0.208 297 D C 1.133 177.325 176.300 -0.180 0.000 0.966 297 D CA 1.189 55.165 54.000 -0.039 0.000 0.864 297 D CB 0.203 40.974 40.800 -0.048 0.000 0.933 297 D HN 0.382 nan 8.370 nan 0.000 0.499 298 S N 0.130 115.707 115.700 -0.204 0.000 2.481 298 S HA 0.123 4.593 4.470 0.000 0.000 0.231 298 S C 1.175 175.644 174.600 -0.218 0.000 0.996 298 S CA 0.193 58.249 58.200 -0.239 0.000 0.942 298 S CB -0.077 62.917 63.200 -0.344 0.000 0.768 298 S HN 0.324 nan 8.310 nan 0.000 0.520 299 A N 0.469 123.084 122.820 -0.342 0.000 2.448 299 A HA 0.454 4.774 4.320 0.000 0.000 0.239 299 A C 0.349 177.044 177.584 -1.481 0.000 1.080 299 A CA 0.230 51.770 52.037 -0.828 0.000 0.779 299 A CB 0.035 18.381 19.000 -1.091 0.000 1.026 299 A HN 0.388 nan 8.150 nan 0.000 0.499 300 Y N -0.384 118.944 120.300 -1.620 0.000 2.512 300 Y HA 0.430 4.980 4.550 0.000 0.000 0.268 300 Y C 1.370 176.382 175.900 -1.481 0.000 1.102 300 Y CA 0.912 58.191 58.100 -1.368 0.000 1.261 300 Y CB 0.907 38.753 38.460 -1.024 0.000 1.250 300 Y HN 1.070 nan 8.280 nan 0.000 0.506 301 G N -0.859 106.805 108.800 -1.894 0.000 2.356 301 G HA2 0.351 4.311 3.960 0.000 0.000 0.281 301 G HA3 0.351 4.311 3.960 0.000 0.000 0.281 301 G C -2.181 172.049 174.900 -1.116 0.000 1.246 301 G CA -0.763 43.625 45.100 -1.187 0.000 0.889 301 G HN -0.215 nan 8.290 nan 0.000 0.486 302 F N -0.071 119.884 119.950 0.008 0.000 2.557 302 F HA 0.765 5.292 4.527 0.000 0.000 0.316 302 F C -0.905 175.081 175.800 0.310 0.000 1.141 302 F CA -1.032 57.083 58.000 0.192 0.000 0.922 302 F CB 2.114 41.266 39.000 0.253 0.000 1.194 302 F HN 0.261 nan 8.300 nan 0.000 0.443 303 F N 2.133 122.471 119.950 0.647 0.000 2.458 303 F HA 0.548 5.075 4.527 0.000 0.000 0.330 303 F C 0.476 176.406 175.800 0.217 0.000 1.082 303 F CA -1.266 56.942 58.000 0.346 0.000 0.995 303 F CB 1.765 40.877 39.000 0.187 0.000 1.170 303 F HN 0.346 nan 8.300 nan 0.000 0.478 304 K N 0.000 120.467 120.400 0.111 0.000 2.780 304 K HA 0.000 4.320 4.320 0.000 0.000 0.191 304 K CA 0.000 56.173 56.287 -0.189 0.000 0.838 304 K CB 0.000 32.033 32.500 -0.778 0.000 1.064 304 K HN 0.000 nan 8.250 nan 0.000 0.543