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 1n12_1_C DATA FIRST_RESID 1 DATA SEQUENCE VXXXXXXXXX XXPAcTVSNT TVDWQDVEIQ TLSQNGNHEK EFTVNXRcPY DATA SEQUENCE NLGTXKVTIT ATNTYNNAIL VQNTSNTXXD GLLVYLYNSN AGNIGTAITL DATA SEQUENCE GTPFTPGKIT GNNADKTISL HAKLGYKGNX QNLIAGPFSA TATLVASYS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.983 176.094 -0.184 0.000 1.182 1 V CA 0.000 62.081 62.300 -0.365 0.000 1.235 1 V CB 0.000 31.555 31.823 -0.447 0.000 1.184 14 A N 0.462 123.313 122.820 0.051 0.000 2.257 14 A HA 0.687 5.008 4.320 0.002 0.000 0.290 14 A C 0.350 177.992 177.584 0.095 0.000 1.201 14 A CA -0.339 51.745 52.037 0.079 0.000 0.863 14 A CB 0.048 19.075 19.000 0.044 0.000 1.256 14 A HN 0.703 nan 8.150 nan 0.000 0.506 15 c N -0.751 117.909 118.600 0.099 0.000 2.443 15 c HA 0.621 5.192 4.570 0.002 0.000 0.369 15 c C 0.688 174.813 174.090 0.060 0.000 1.241 15 c CA -0.257 56.128 56.329 0.094 0.000 2.413 15 c CB 0.657 43.231 42.510 0.107 0.000 2.451 15 c HN 0.738 nan 8.230 nan 0.000 0.595 16 T N 2.159 116.745 114.554 0.053 0.000 2.753 16 T HA 0.385 4.736 4.350 0.002 0.000 0.297 16 T C -0.170 174.554 174.700 0.040 0.000 0.981 16 T CA -0.149 61.974 62.100 0.040 0.000 0.956 16 T CB 0.562 69.450 68.868 0.034 0.000 0.936 16 T HN 0.442 nan 8.240 nan 0.000 0.463 17 V N 3.686 123.623 119.914 0.038 0.000 2.465 17 V HA 0.295 4.416 4.120 0.002 0.000 0.279 17 V C 0.637 176.755 176.094 0.039 0.000 1.045 17 V CA -0.616 61.709 62.300 0.041 0.000 0.938 17 V CB 1.538 33.387 31.823 0.044 0.000 0.986 17 V HN 0.881 nan 8.190 nan 0.000 0.467 18 S N 4.436 120.161 115.700 0.041 0.000 2.523 18 S HA 0.277 4.748 4.470 0.002 0.000 0.275 18 S C 0.248 174.873 174.600 0.042 0.000 1.281 18 S CA -0.642 57.580 58.200 0.037 0.000 1.050 18 S CB 0.193 63.413 63.200 0.033 0.000 0.937 18 S HN 0.776 nan 8.310 nan 0.000 0.492 19 N N 2.194 120.914 118.700 0.034 0.000 2.479 19 N HA 0.184 4.925 4.740 0.002 0.000 0.257 19 N C 0.192 175.721 175.510 0.031 0.000 1.232 19 N CA 0.353 53.423 53.050 0.033 0.000 0.920 19 N CB 0.967 39.468 38.487 0.024 0.000 1.105 19 N HN 0.560 nan 8.380 nan 0.000 0.444 20 T N -0.531 114.042 114.554 0.031 0.000 2.762 20 T HA 0.519 4.871 4.350 0.002 0.000 0.301 20 T C -1.316 173.377 174.700 -0.012 0.000 1.299 20 T CA -0.445 61.667 62.100 0.020 0.000 1.005 20 T CB 1.238 70.137 68.868 0.051 0.000 1.377 20 T HN 0.348 nan 8.240 nan 0.000 0.504 21 T N 1.522 116.050 114.554 -0.042 0.000 2.886 21 T HA 0.596 4.947 4.350 0.002 0.000 0.292 21 T C -1.058 173.547 174.700 -0.158 0.000 1.012 21 T CA -0.458 61.593 62.100 -0.082 0.000 0.982 21 T CB 1.515 70.348 68.868 -0.058 0.000 1.018 21 T HN 0.489 nan 8.240 nan 0.000 0.451 22 V N 3.228 122.995 119.914 -0.244 0.000 2.328 22 V HA 0.415 4.536 4.120 0.002 0.000 0.278 22 V C -0.410 175.503 176.094 -0.302 0.000 1.021 22 V CA -0.663 61.382 62.300 -0.424 0.000 0.838 22 V CB 1.301 32.684 31.823 -0.733 0.000 0.999 22 V HN 0.801 nan 8.190 nan 0.000 0.447 23 D N 3.982 124.208 120.400 -0.290 0.000 2.381 23 D HA 0.263 4.904 4.640 0.002 0.000 0.235 23 D C 0.293 176.510 176.300 -0.138 0.000 1.068 23 D CA -0.457 53.461 54.000 -0.137 0.000 0.832 23 D CB 1.097 41.836 40.800 -0.101 0.000 1.101 23 D HN 0.536 nan 8.370 nan 0.000 0.515 24 W N 3.053 124.334 121.300 -0.031 0.000 3.139 24 W HA 0.034 4.695 4.660 0.001 0.000 0.260 24 W C 1.140 177.654 176.519 -0.008 0.000 1.312 24 W CA -0.117 57.245 57.345 0.029 0.000 1.606 24 W CB 0.201 29.734 29.460 0.120 0.000 1.118 24 W HN 0.553 nan 8.180 nan 0.000 0.675 25 Q N -0.314 119.556 119.800 0.116 0.000 1.409 25 Q HA -0.253 4.088 4.340 0.002 0.000 0.359 25 Q C -0.418 175.619 176.000 0.062 0.000 0.955 25 Q CA 1.342 57.171 55.803 0.043 0.000 0.718 25 Q CB -1.386 27.378 28.738 0.044 0.000 4.264 25 Q HN -0.068 nan 8.270 nan 0.000 0.586 26 D N 1.018 121.457 120.400 0.065 0.000 2.308 26 D HA 0.398 5.039 4.640 0.002 0.000 0.251 26 D C -0.856 175.501 176.300 0.094 0.000 1.127 26 D CA 0.167 54.206 54.000 0.066 0.000 0.876 26 D CB 1.096 41.925 40.800 0.049 0.000 1.176 26 D HN 0.186 nan 8.370 nan 0.000 0.446 27 V N 2.777 122.736 119.914 0.074 0.000 2.525 27 V HA 0.133 4.254 4.120 0.002 0.000 0.299 27 V C 0.038 176.132 176.094 0.000 0.000 1.034 27 V CA -0.902 61.400 62.300 0.004 0.000 0.863 27 V CB 1.962 33.716 31.823 -0.114 0.000 0.999 27 V HN 0.359 nan 8.190 nan 0.000 0.423 28 E N 4.183 124.403 120.200 0.032 0.000 2.217 28 E HA 0.253 4.605 4.350 0.002 0.000 0.279 28 E C 0.767 177.376 176.600 0.014 0.000 1.068 28 E CA -0.201 56.221 56.400 0.037 0.000 0.882 28 E CB 1.451 31.193 29.700 0.070 0.000 1.039 28 E HN 0.560 nan 8.360 nan 0.000 0.418 29 I N 2.323 122.881 120.570 -0.022 0.000 2.151 29 I HA -0.356 3.816 4.170 0.002 0.000 0.243 29 I C 2.197 178.291 176.117 -0.039 0.000 1.080 29 I CA 1.188 62.450 61.300 -0.063 0.000 1.339 29 I CB -0.202 37.741 38.000 -0.094 0.000 1.039 29 I HN 0.526 nan 8.210 nan 0.000 0.409 30 Q N 0.149 119.942 119.800 -0.011 0.000 2.368 30 Q HA -0.166 4.175 4.340 0.002 0.000 0.210 30 Q C 2.071 178.107 176.000 0.061 0.000 0.982 30 Q CA 1.862 57.671 55.803 0.010 0.000 0.884 30 Q CB -0.633 28.113 28.738 0.012 0.000 0.933 30 Q HN 0.675 nan 8.270 nan 0.000 0.460 31 T N -3.406 111.212 114.554 0.107 0.000 3.086 31 T HA 0.245 4.597 4.350 0.002 0.000 0.250 31 T C 0.838 175.693 174.700 0.259 0.000 1.074 31 T CA -0.219 61.986 62.100 0.175 0.000 0.988 31 T CB -0.002 69.007 68.868 0.234 0.000 0.988 31 T HN -0.021 nan 8.240 nan 0.000 0.530 32 L N 2.113 123.471 121.223 0.224 0.000 2.397 32 L HA 0.443 4.784 4.340 0.002 0.000 0.271 32 L C 0.564 177.626 176.870 0.320 0.000 1.148 32 L CA -0.578 54.432 54.840 0.284 0.000 0.825 32 L CB 1.182 43.377 42.059 0.226 0.000 1.117 32 L HN 0.161 nan 8.230 nan 0.000 0.456 33 S N 1.327 117.174 115.700 0.245 0.000 2.451 33 S HA 0.132 4.603 4.470 0.002 0.000 0.301 33 S C 0.600 175.167 174.600 -0.055 0.000 1.116 33 S CA -0.601 57.669 58.200 0.118 0.000 1.093 33 S CB 1.665 64.897 63.200 0.053 0.000 1.017 33 S HN 0.746 nan 8.310 nan 0.000 0.482 34 Q N 3.635 123.230 119.800 -0.342 0.000 2.096 34 Q HA -0.203 4.138 4.340 0.002 0.000 0.204 34 Q C 1.398 177.211 176.000 -0.313 0.000 0.982 34 Q CA 2.135 57.449 55.803 -0.814 0.000 0.850 34 Q CB -0.225 28.100 28.738 -0.689 0.000 0.901 34 Q HN 0.822 nan 8.270 nan 0.000 0.422 35 N N -0.442 118.153 118.700 -0.174 0.000 2.494 35 N HA 0.056 4.798 4.740 0.002 0.000 0.182 35 N C -0.739 174.693 175.510 -0.130 0.000 1.076 35 N CA 0.986 53.944 53.050 -0.152 0.000 0.908 35 N CB 0.536 38.936 38.487 -0.146 0.000 0.967 35 N HN 0.405 nan 8.380 nan 0.000 0.449 36 G N 0.224 109.019 108.800 -0.008 0.000 3.055 36 G HA2 -0.037 3.924 3.960 0.002 0.000 0.685 36 G HA3 -0.037 3.924 3.960 0.002 0.000 0.685 36 G C -1.144 173.809 174.900 0.088 0.000 1.212 36 G CA -0.269 44.891 45.100 0.101 0.000 0.822 36 G HN 0.580 nan 8.290 nan 0.000 0.610 37 N N 0.016 118.809 118.700 0.156 0.000 3.587 37 N HA 0.487 5.228 4.740 0.002 0.000 0.339 37 N C 0.400 176.069 175.510 0.265 0.000 1.636 37 N CA -0.192 52.933 53.050 0.124 0.000 0.788 37 N CB 0.116 38.625 38.487 0.036 0.000 2.205 37 N HN 1.066 nan 8.380 nan 0.000 0.600 38 H N -0.832 118.337 119.070 0.166 0.000 2.770 38 H HA -0.143 4.415 4.556 0.003 0.000 0.309 38 H C -0.471 175.103 175.328 0.408 0.000 1.206 38 H CA 1.095 57.307 56.048 0.275 0.000 1.147 38 H CB -1.092 28.831 29.762 0.269 0.000 1.422 38 H HN 0.696 nan 8.280 nan 0.000 0.420 39 E N 1.451 121.842 120.200 0.318 0.000 2.465 39 E HA 0.101 4.452 4.350 0.002 0.000 0.260 39 E C -0.226 176.546 176.600 0.287 0.000 0.980 39 E CA 0.415 56.992 56.400 0.296 0.000 0.927 39 E CB 0.573 30.356 29.700 0.138 0.000 0.934 39 E HN 0.292 nan 8.360 nan 0.000 0.459 40 K N 3.943 124.523 120.400 0.299 0.000 2.443 40 K HA 0.213 4.534 4.320 0.002 0.000 0.252 40 K C -0.924 175.772 176.600 0.159 0.000 0.933 40 K CA -0.682 55.680 56.287 0.125 0.000 0.792 40 K CB 2.031 34.427 32.500 -0.173 0.000 1.185 40 K HN 0.511 nan 8.250 nan 0.000 0.425 41 E N 3.144 123.369 120.200 0.042 0.000 2.266 41 E HA 0.427 4.778 4.350 0.002 0.000 0.277 41 E C -1.248 175.357 176.600 0.008 0.000 1.018 41 E CA -0.626 55.679 56.400 -0.159 0.000 0.840 41 E CB 0.710 30.243 29.700 -0.278 0.000 1.082 41 E HN 0.410 nan 8.360 nan 0.000 0.395 42 F N -0.247 119.580 119.950 -0.204 0.000 2.645 42 F HA 0.578 5.106 4.527 0.001 0.000 0.310 42 F C -0.895 174.849 175.800 -0.092 0.000 1.102 42 F CA -0.965 56.956 58.000 -0.133 0.000 0.952 42 F CB 1.333 40.261 39.000 -0.120 0.000 1.326 42 F HN 0.272 nan 8.300 nan 0.000 0.456 43 T N -0.224 114.391 114.554 0.103 0.000 2.912 43 T HA 0.818 5.169 4.350 0.002 0.000 0.288 43 T C -1.301 173.476 174.700 0.127 0.000 1.030 43 T CA -0.828 61.279 62.100 0.012 0.000 1.020 43 T CB 1.723 70.591 68.868 0.002 0.000 1.056 43 T HN 0.729 nan 8.240 nan 0.000 0.480 44 V N 2.955 122.911 119.914 0.069 0.000 2.588 44 V HA 0.508 4.629 4.120 0.002 0.000 0.304 44 V C -0.458 175.670 176.094 0.056 0.000 1.042 44 V CA -1.001 61.361 62.300 0.103 0.000 0.877 44 V CB 1.781 33.677 31.823 0.122 0.000 0.996 44 V HN 0.927 nan 8.190 nan 0.000 0.425 48 c N 7.130 125.759 118.600 0.048 0.000 2.492 48 c HA 0.315 4.886 4.570 0.002 0.000 0.284 48 c C -1.243 172.844 174.090 -0.005 0.000 1.082 48 c CA -1.607 54.760 56.329 0.062 0.000 1.555 48 c CB 0.955 43.541 42.510 0.128 0.000 1.798 48 c HN 0.687 nan 8.230 nan 0.000 0.413 49 P HA -0.194 nan 4.420 nan 0.000 0.216 49 P C 0.051 177.366 177.300 0.025 0.000 1.150 49 P CA 1.356 64.470 63.100 0.023 0.000 0.843 49 P CB 0.053 31.782 31.700 0.049 0.000 0.787 50 Y N 1.608 121.862 120.300 -0.078 0.000 2.434 50 Y HA 0.288 4.839 4.550 0.002 0.000 0.341 50 Y C 0.513 176.248 175.900 -0.275 0.000 0.965 50 Y CA -1.204 56.829 58.100 -0.111 0.000 1.205 50 Y CB -0.057 38.382 38.460 -0.035 0.000 1.121 50 Y HN -0.011 nan 8.280 nan 0.000 0.507 51 N N 6.560 124.730 118.700 -0.884 0.000 2.497 51 N HA 0.133 4.874 4.740 0.002 0.000 0.284 51 N C -1.265 173.520 175.510 -1.207 0.000 1.459 51 N CA -0.121 52.042 53.050 -1.478 0.000 0.899 51 N CB 0.247 38.111 38.487 -1.039 0.000 1.316 51 N HN 0.483 nan 8.380 nan 0.000 0.500 52 L N 0.525 121.081 121.223 -1.112 0.000 2.334 52 L HA 0.556 4.897 4.340 0.002 0.000 0.277 52 L C 1.283 178.030 176.870 -0.205 0.000 1.075 52 L CA 0.199 54.690 54.840 -0.582 0.000 0.804 52 L CB 1.134 42.877 42.059 -0.527 0.000 1.174 52 L HN 0.425 nan 8.230 nan 0.000 0.438 53 G N 2.086 110.876 108.800 -0.017 0.000 2.488 53 G HA2 -0.212 3.750 3.960 0.002 0.000 0.237 53 G HA3 -0.212 3.750 3.960 0.002 0.000 0.237 53 G C -0.176 174.853 174.900 0.215 0.000 1.209 53 G CA -0.129 45.035 45.100 0.107 0.000 0.929 53 G HN 0.890 nan 8.290 nan 0.000 0.578 57 V N 1.754 121.300 119.914 -0.613 0.000 2.555 57 V HA 0.646 4.767 4.120 0.002 0.000 0.302 57 V C -0.288 175.536 176.094 -0.449 0.000 1.038 57 V CA -0.556 61.372 62.300 -0.620 0.000 0.887 57 V CB 2.200 33.472 31.823 -0.918 0.000 0.991 57 V HN 0.765 nan 8.190 nan 0.000 0.434 58 T N 5.626 120.097 114.554 -0.138 0.000 2.840 58 T HA 0.647 4.998 4.350 0.002 0.000 0.287 58 T C -0.542 174.218 174.700 0.100 0.000 0.991 58 T CA -0.163 61.957 62.100 0.033 0.000 0.964 58 T CB 1.018 69.895 68.868 0.016 0.000 0.954 58 T HN 0.384 nan 8.240 nan 0.000 0.438 59 I N 3.739 124.420 120.570 0.185 0.000 2.378 59 I HA 0.510 4.682 4.170 0.002 0.000 0.291 59 I C 0.453 176.635 176.117 0.108 0.000 0.992 59 I CA -0.669 60.728 61.300 0.162 0.000 1.154 59 I CB 1.886 40.020 38.000 0.223 0.000 1.315 59 I HN 0.668 nan 8.210 nan 0.000 0.448 60 T N 2.489 117.091 114.554 0.080 0.000 2.916 60 T HA 0.917 5.268 4.350 0.002 0.000 0.292 60 T C -0.670 174.058 174.700 0.047 0.000 1.055 60 T CA -0.862 61.271 62.100 0.055 0.000 1.009 60 T CB 2.378 71.272 68.868 0.044 0.000 1.118 60 T HN 0.702 nan 8.240 nan 0.000 0.497 61 A N 0.789 123.629 122.820 0.034 0.000 2.556 61 A HA 0.756 5.077 4.320 0.002 0.000 0.294 61 A C 1.014 178.611 177.584 0.021 0.000 1.091 61 A CA -0.257 51.797 52.037 0.028 0.000 0.704 61 A CB 1.173 20.186 19.000 0.021 0.000 1.300 61 A HN 1.172 nan 8.150 nan 0.000 0.406 62 T N -1.341 113.225 114.554 0.019 0.000 2.937 62 T HA 0.067 4.418 4.350 0.002 0.000 0.260 62 T C 0.408 175.116 174.700 0.013 0.000 1.051 62 T CA 1.284 63.393 62.100 0.016 0.000 1.141 62 T CB -0.427 68.451 68.868 0.015 0.000 0.879 62 T HN 0.504 nan 8.240 nan 0.000 0.459 63 N N 2.075 120.781 118.700 0.010 0.000 2.446 63 N HA 0.535 5.276 4.740 0.002 0.000 0.265 63 N C -0.685 174.829 175.510 0.008 0.000 0.975 63 N CA -0.484 52.570 53.050 0.008 0.000 0.928 63 N CB 1.910 40.397 38.487 0.001 0.000 1.160 63 N HN 0.530 nan 8.380 nan 0.000 0.495 64 T N -1.563 113.004 114.554 0.022 0.000 2.887 64 T HA 0.620 4.971 4.350 0.002 0.000 0.292 64 T C -1.511 173.250 174.700 0.102 0.000 1.087 64 T CA -0.803 61.312 62.100 0.025 0.000 1.009 64 T CB 1.673 70.543 68.868 0.003 0.000 1.203 64 T HN 0.386 nan 8.240 nan 0.000 0.518 65 Y N 1.363 121.611 120.300 -0.086 0.000 2.299 65 Y HA 0.435 4.986 4.550 0.002 0.000 0.318 65 Y C -0.001 175.857 175.900 -0.069 0.000 1.205 65 Y CA -0.684 57.375 58.100 -0.069 0.000 1.106 65 Y CB 0.919 39.335 38.460 -0.073 0.000 1.246 65 Y HN 1.046 nan 8.280 nan 0.000 0.415 66 N N 4.520 122.888 118.700 -0.552 0.000 2.735 66 N HA -0.267 4.474 4.740 0.002 0.000 0.248 66 N C -0.386 175.019 175.510 -0.175 0.000 1.083 66 N CA 1.601 54.380 53.050 -0.453 0.000 0.703 66 N CB -1.100 36.965 38.487 -0.704 0.000 1.005 66 N HN 0.851 nan 8.380 nan 0.000 0.550 67 N N -3.110 115.509 118.700 -0.134 0.000 2.741 67 N HA -0.201 4.540 4.740 0.002 0.000 0.250 67 N C -0.530 174.904 175.510 -0.127 0.000 1.115 67 N CA 1.384 54.384 53.050 -0.084 0.000 0.724 67 N CB -1.397 37.060 38.487 -0.050 0.000 1.090 67 N HN 0.747 nan 8.380 nan 0.000 0.558 68 A N 0.027 122.699 122.820 -0.246 0.000 2.380 68 A HA 0.776 5.097 4.320 0.002 0.000 0.315 68 A C 0.309 177.756 177.584 -0.228 0.000 1.101 68 A CA -0.574 51.192 52.037 -0.451 0.000 0.771 68 A CB 1.204 19.539 19.000 -1.108 0.000 1.287 68 A HN 0.179 nan 8.150 nan 0.000 0.436 69 I N 1.390 121.847 120.570 -0.188 0.000 2.416 69 I HA 0.132 4.303 4.170 0.002 0.000 0.288 69 I C -0.330 175.724 176.117 -0.105 0.000 1.051 69 I CA -0.237 61.007 61.300 -0.092 0.000 1.375 69 I CB 1.009 38.983 38.000 -0.043 0.000 1.407 69 I HN 0.521 nan 8.210 nan 0.000 0.516 70 L N 8.947 130.137 121.223 -0.056 0.000 2.260 70 L HA 0.319 4.660 4.340 0.002 0.000 0.289 70 L C -0.244 176.589 176.870 -0.062 0.000 1.057 70 L CA -0.150 54.654 54.840 -0.060 0.000 0.811 70 L CB 0.995 43.037 42.059 -0.028 0.000 1.184 70 L HN 0.279 nan 8.230 nan 0.000 0.429 71 V N 5.876 125.732 119.914 -0.097 0.000 2.470 71 V HA 0.188 4.309 4.120 0.002 0.000 0.276 71 V C 0.526 176.588 176.094 -0.053 0.000 1.040 71 V CA -0.692 61.563 62.300 -0.075 0.000 1.008 71 V CB 0.476 32.205 31.823 -0.158 0.000 0.990 71 V HN 0.702 nan 8.190 nan 0.000 0.477 72 Q N 3.634 123.425 119.800 -0.014 0.000 2.454 72 Q HA 0.150 4.491 4.340 0.002 0.000 0.247 72 Q C 0.848 176.847 176.000 -0.001 0.000 1.028 72 Q CA 0.060 55.857 55.803 -0.010 0.000 0.910 72 Q CB 0.103 28.843 28.738 0.003 0.000 1.276 72 Q HN 0.801 nan 8.270 nan 0.000 0.489 73 N N -0.277 118.418 118.700 -0.009 0.000 2.714 73 N HA -0.162 4.579 4.740 0.002 0.000 0.250 73 N C 0.147 175.652 175.510 -0.008 0.000 1.117 73 N CA 1.412 54.459 53.050 -0.004 0.000 0.719 73 N CB -1.631 36.864 38.487 0.013 0.000 1.081 73 N HN 0.743 nan 8.380 nan 0.000 0.557 74 T N -4.700 109.833 114.554 -0.036 0.000 3.085 74 T HA 0.425 4.776 4.350 0.002 0.000 0.264 74 T C 0.364 175.022 174.700 -0.070 0.000 1.019 74 T CA 0.351 62.416 62.100 -0.059 0.000 0.910 74 T CB 0.925 69.721 68.868 -0.119 0.000 1.059 74 T HN 0.262 nan 8.240 nan 0.000 0.542 75 S N -0.058 115.608 115.700 -0.058 0.000 2.558 75 S HA 0.377 4.848 4.470 0.002 0.000 0.277 75 S C -0.877 173.695 174.600 -0.046 0.000 1.143 75 S CA -0.738 57.426 58.200 -0.059 0.000 0.865 75 S CB 0.933 64.090 63.200 -0.072 0.000 1.102 75 S HN 0.097 nan 8.310 nan 0.000 0.454 76 N N 1.521 120.196 118.700 -0.041 0.000 2.280 76 N HA 0.152 4.894 4.740 0.002 0.000 0.192 76 N C 0.132 175.621 175.510 -0.035 0.000 1.109 76 N CA 0.286 53.316 53.050 -0.033 0.000 0.855 76 N CB 0.614 39.085 38.487 -0.027 0.000 0.974 76 N HN 0.575 nan 8.380 nan 0.000 0.482 81 G N -0.182 108.555 108.800 -0.104 0.000 2.340 81 G HA2 0.279 4.240 3.960 0.002 0.000 0.282 81 G HA3 0.279 4.240 3.960 0.002 0.000 0.282 81 G C -1.791 173.060 174.900 -0.081 0.000 1.312 81 G CA -1.005 44.037 45.100 -0.096 0.000 0.942 81 G HN 0.421 nan 8.290 nan 0.000 0.495 82 L N 0.098 121.233 121.223 -0.147 0.000 2.439 82 L HA 0.751 5.092 4.340 0.002 0.000 0.269 82 L C 0.024 176.777 176.870 -0.195 0.000 1.179 82 L CA -0.050 54.666 54.840 -0.208 0.000 0.828 82 L CB 0.521 42.313 42.059 -0.445 0.000 1.106 82 L HN 0.507 nan 8.230 nan 0.000 0.467 83 L N 4.946 126.062 121.223 -0.179 0.000 2.381 83 L HA 0.604 4.945 4.340 0.002 0.000 0.268 83 L C -1.066 175.650 176.870 -0.257 0.000 0.997 83 L CA -0.984 53.728 54.840 -0.214 0.000 0.818 83 L CB 2.098 44.039 42.059 -0.198 0.000 1.310 83 L HN 0.227 nan 8.230 nan 0.000 0.416 84 V N 2.316 122.066 119.914 -0.273 0.000 2.378 84 V HA 0.377 4.498 4.120 0.002 0.000 0.288 84 V C -0.952 175.048 176.094 -0.157 0.000 1.016 84 V CA -0.543 61.672 62.300 -0.140 0.000 0.840 84 V CB 1.291 33.090 31.823 -0.040 0.000 0.994 84 V HN 0.422 nan 8.190 nan 0.000 0.431 85 Y N 4.888 125.252 120.300 0.106 0.000 2.342 85 Y HA 0.654 5.205 4.550 0.002 0.000 0.334 85 Y C 0.167 176.138 175.900 0.117 0.000 1.067 85 Y CA -0.520 57.612 58.100 0.053 0.000 1.128 85 Y CB 1.576 40.090 38.460 0.089 0.000 1.200 85 Y HN 0.433 nan 8.280 nan 0.000 0.464 86 L N 3.963 125.218 121.223 0.054 0.000 2.334 86 L HA 0.558 4.899 4.340 0.002 0.000 0.273 86 L C -1.335 175.392 176.870 -0.238 0.000 1.013 86 L CA -1.009 53.898 54.840 0.111 0.000 0.816 86 L CB 1.429 43.568 42.059 0.133 0.000 1.278 86 L HN 0.556 nan 8.230 nan 0.000 0.431 87 Y N 0.215 120.575 120.300 0.099 0.000 2.553 87 Y HA 0.360 4.912 4.550 0.003 0.000 0.347 87 Y C 0.128 175.995 175.900 -0.055 0.000 1.019 87 Y CA -1.010 57.084 58.100 -0.011 0.000 1.032 87 Y CB 1.524 39.990 38.460 0.011 0.000 1.284 87 Y HN 0.481 nan 8.280 nan 0.000 0.466 88 N N 0.300 118.997 118.700 -0.006 0.000 2.347 88 N HA 0.248 4.989 4.740 0.002 0.000 0.253 88 N C -0.746 174.843 175.510 0.131 0.000 1.274 88 N CA 0.110 53.143 53.050 -0.028 0.000 0.941 88 N CB 1.331 39.763 38.487 -0.092 0.000 1.200 88 N HN 0.606 nan 8.380 nan 0.000 0.514 89 S N 0.487 116.279 115.700 0.154 0.000 2.537 89 S HA 0.405 4.876 4.470 0.002 0.000 0.301 89 S C -0.988 173.668 174.600 0.093 0.000 1.092 89 S CA -0.781 57.538 58.200 0.197 0.000 1.048 89 S CB 0.389 63.731 63.200 0.238 0.000 1.053 89 S HN 0.593 nan 8.310 nan 0.000 0.501 90 N N 2.432 121.166 118.700 0.057 0.000 2.682 90 N HA 0.380 5.122 4.740 0.002 0.000 0.252 90 N C -0.179 175.351 175.510 0.032 0.000 1.081 90 N CA 0.385 53.452 53.050 0.029 0.000 0.844 90 N CB 0.941 39.426 38.487 -0.003 0.000 1.167 90 N HN 1.037 nan 8.380 nan 0.000 0.523 91 A N 2.196 125.040 122.820 0.039 0.000 2.745 91 A HA -0.105 4.216 4.320 0.002 0.000 0.296 91 A C 1.401 179.010 177.584 0.042 0.000 1.500 91 A CA 1.868 53.925 52.037 0.032 0.000 0.766 91 A CB -1.960 17.051 19.000 0.019 0.000 1.030 91 A HN 1.627 nan 8.150 nan 0.000 0.489 92 G N -2.253 106.592 108.800 0.075 0.000 2.217 92 G HA2 -0.261 3.700 3.960 0.002 0.000 0.246 92 G HA3 -0.261 3.700 3.960 0.002 0.000 0.246 92 G C -0.088 174.897 174.900 0.141 0.000 0.990 92 G CA 0.648 45.808 45.100 0.099 0.000 0.627 92 G HN 1.380 nan 8.290 nan 0.000 0.522 93 N N 0.053 118.790 118.700 0.061 0.000 2.473 93 N HA 0.602 5.343 4.740 0.002 0.000 0.291 93 N C 0.224 175.588 175.510 -0.244 0.000 1.083 93 N CA -0.549 52.474 53.050 -0.046 0.000 0.951 93 N CB 1.742 40.196 38.487 -0.055 0.000 1.164 93 N HN 0.393 nan 8.380 nan 0.000 0.480 94 I N 1.011 121.250 120.570 -0.551 0.000 2.775 94 I HA 0.130 4.301 4.170 0.002 0.000 0.290 94 I C 0.938 176.826 176.117 -0.381 0.000 1.203 94 I CA 0.620 61.375 61.300 -0.908 0.000 1.433 94 I CB 0.068 37.620 38.000 -0.747 0.000 1.354 94 I HN 0.639 nan 8.210 nan 0.000 0.579 95 G N 4.640 113.300 108.800 -0.233 0.000 3.099 95 G HA2 0.306 4.268 3.960 0.002 0.000 0.151 95 G HA3 0.306 4.268 3.960 0.002 0.000 0.151 95 G C -0.643 174.275 174.900 0.030 0.000 1.265 95 G CA -0.371 44.688 45.100 -0.069 0.000 0.981 95 G HN 0.522 nan 8.290 nan 0.000 0.601 96 T N 1.488 116.059 114.554 0.029 0.000 2.902 96 T HA 0.457 4.808 4.350 0.002 0.000 0.301 96 T C 0.757 175.473 174.700 0.027 0.000 1.012 96 T CA 0.286 62.405 62.100 0.032 0.000 1.151 96 T CB 0.927 69.785 68.868 -0.016 0.000 0.946 96 T HN 0.803 nan 8.240 nan 0.000 0.542 97 A N 3.761 126.589 122.820 0.014 0.000 2.520 97 A HA 0.374 4.696 4.320 0.002 0.000 0.235 97 A C 0.345 177.757 177.584 -0.286 0.000 1.065 97 A CA -0.306 51.555 52.037 -0.294 0.000 0.764 97 A CB -0.223 18.582 19.000 -0.325 0.000 1.002 97 A HN 0.856 nan 8.150 nan 0.000 0.502 98 I N 1.357 121.704 120.570 -0.372 0.000 2.353 98 I HA 0.189 4.361 4.170 0.002 0.000 0.293 98 I C 0.299 176.304 176.117 -0.186 0.000 0.992 98 I CA -0.040 61.055 61.300 -0.340 0.000 1.268 98 I CB 1.628 39.366 38.000 -0.437 0.000 1.387 98 I HN 0.558 nan 8.210 nan 0.000 0.478 99 T N 7.388 121.876 114.554 -0.109 0.000 2.743 99 T HA 0.385 4.737 4.350 0.002 0.000 0.293 99 T C 0.158 174.857 174.700 -0.001 0.000 0.945 99 T CA -0.507 61.565 62.100 -0.046 0.000 1.030 99 T CB 0.304 69.160 68.868 -0.020 0.000 0.912 99 T HN 0.269 nan 8.240 nan 0.000 0.483 100 L N 3.138 124.359 121.223 -0.003 0.000 2.462 100 L HA 0.376 4.717 4.340 0.002 0.000 0.272 100 L C 1.552 178.445 176.870 0.038 0.000 1.166 100 L CA 0.244 55.100 54.840 0.027 0.000 0.880 100 L CB 0.047 42.111 42.059 0.009 0.000 1.142 100 L HN 1.033 nan 8.230 nan 0.000 0.473 101 G N 1.740 110.577 108.800 0.062 0.000 2.176 101 G HA2 -0.242 3.719 3.960 0.002 0.000 0.232 101 G HA3 -0.242 3.719 3.960 0.002 0.000 0.232 101 G C 0.235 175.169 174.900 0.056 0.000 0.986 101 G CA 0.097 45.228 45.100 0.051 0.000 0.643 101 G HN 0.775 nan 8.290 nan 0.000 0.522 102 T N -0.409 114.194 114.554 0.081 0.000 2.863 102 T HA 0.752 5.104 4.350 0.002 0.000 0.285 102 T C -2.466 172.315 174.700 0.136 0.000 1.009 102 T CA -1.464 60.685 62.100 0.082 0.000 0.989 102 T CB 3.454 72.363 68.868 0.067 0.000 1.004 102 T HN 0.170 nan 8.240 nan 0.000 0.455 103 P HA 0.384 nan 4.420 nan 0.000 0.272 103 P C -0.947 176.436 177.300 0.138 0.000 1.223 103 P CA -0.298 62.826 63.100 0.039 0.000 0.784 103 P CB 0.260 31.946 31.700 -0.024 0.000 0.923 104 F N -2.390 117.549 119.950 -0.019 0.000 2.668 104 F HA 0.544 5.072 4.527 0.002 0.000 0.309 104 F C -1.156 174.622 175.800 -0.036 0.000 1.117 104 F CA -0.966 57.022 58.000 -0.020 0.000 0.951 104 F CB 0.771 39.765 39.000 -0.009 0.000 1.323 104 F HN 0.029 nan 8.300 nan 0.000 0.451 105 T N 3.256 117.871 114.554 0.102 0.000 2.733 105 T HA 0.430 4.781 4.350 0.002 0.000 0.294 105 T C -2.702 172.078 174.700 0.134 0.000 0.956 105 T CA -1.170 60.916 62.100 -0.024 0.000 0.987 105 T CB 0.931 69.794 68.868 -0.009 0.000 0.920 105 T HN 0.330 nan 8.240 nan 0.000 0.470 106 P HA 0.131 nan 4.420 nan 0.000 0.264 106 P C 1.027 178.388 177.300 0.101 0.000 1.193 106 P CA 0.043 63.240 63.100 0.162 0.000 0.763 106 P CB 0.486 32.206 31.700 0.034 0.000 0.810 107 G N 3.142 112.013 108.800 0.118 0.000 2.623 107 G HA2 -0.089 3.872 3.960 0.002 0.000 0.214 107 G HA3 -0.089 3.872 3.960 0.002 0.000 0.214 107 G C 0.347 175.279 174.900 0.052 0.000 1.138 107 G CA 0.291 45.435 45.100 0.074 0.000 0.794 107 G HN 0.446 nan 8.290 nan 0.000 0.535 108 K N 0.494 120.923 120.400 0.049 0.000 2.579 108 K HA 0.579 4.900 4.320 0.002 0.000 0.250 108 K C -1.518 175.092 176.600 0.016 0.000 0.952 108 K CA -0.618 55.687 56.287 0.029 0.000 0.857 108 K CB 0.975 33.490 32.500 0.024 0.000 1.123 108 K HN 0.000 nan 8.250 nan 0.000 0.433 109 I N 3.448 124.029 120.570 0.018 0.000 2.499 109 I HA 0.273 4.444 4.170 0.002 0.000 0.288 109 I C -0.130 176.000 176.117 0.022 0.000 1.048 109 I CA -0.848 60.464 61.300 0.020 0.000 1.062 109 I CB 2.289 40.307 38.000 0.030 0.000 1.238 109 I HN 0.636 nan 8.210 nan 0.000 0.426 110 T N 1.297 115.862 114.554 0.018 0.000 2.932 110 T HA 0.898 5.249 4.350 0.002 0.000 0.289 110 T C -0.040 174.671 174.700 0.017 0.000 1.039 110 T CA -0.682 61.426 62.100 0.014 0.000 1.024 110 T CB 2.023 70.895 68.868 0.006 0.000 1.090 110 T HN 1.276 nan 8.240 nan 0.000 0.496 111 G N 1.447 110.253 108.800 0.010 0.000 3.367 111 G HA2 -0.095 3.867 3.960 0.002 0.000 0.686 111 G HA3 -0.095 3.867 3.960 0.002 0.000 0.686 111 G C 0.045 174.944 174.900 -0.001 0.000 1.146 111 G CA -0.604 44.499 45.100 0.006 0.000 0.913 111 G HN 0.706 nan 8.290 nan 0.000 0.554 112 N N 0.762 119.455 118.700 -0.011 0.000 2.415 112 N HA -0.022 4.719 4.740 0.002 0.000 0.176 112 N C 1.306 176.793 175.510 -0.039 0.000 1.042 112 N CA 0.709 53.746 53.050 -0.022 0.000 0.902 112 N CB 0.155 38.630 38.487 -0.019 0.000 0.986 112 N HN 0.629 nan 8.380 nan 0.000 0.447 113 N N 0.779 119.457 118.700 -0.036 0.000 2.737 113 N HA 0.202 4.943 4.740 0.002 0.000 0.292 113 N C 1.229 176.702 175.510 -0.062 0.000 1.367 113 N CA -0.110 52.912 53.050 -0.048 0.000 0.818 113 N CB -0.395 38.073 38.487 -0.032 0.000 1.109 113 N HN -0.086 nan 8.380 nan 0.000 0.466 114 A N -0.257 122.534 122.820 -0.049 0.000 2.021 114 A HA 0.028 4.349 4.320 0.002 0.000 0.216 114 A C 0.040 177.614 177.584 -0.017 0.000 1.163 114 A CA 0.738 52.746 52.037 -0.048 0.000 0.676 114 A CB -0.190 18.790 19.000 -0.033 0.000 0.818 114 A HN 0.391 nan 8.150 nan 0.000 0.453 115 D N 1.968 122.364 120.400 -0.007 0.000 2.352 115 D HA 0.254 4.895 4.640 0.002 0.000 0.245 115 D C -0.323 175.987 176.300 0.016 0.000 1.224 115 D CA 0.285 54.290 54.000 0.008 0.000 0.879 115 D CB 0.780 41.583 40.800 0.006 0.000 1.057 115 D HN 0.111 nan 8.370 nan 0.000 0.491 116 K N 1.279 121.700 120.400 0.034 0.000 2.156 116 K HA 0.553 4.874 4.320 0.002 0.000 0.250 116 K C 0.021 176.643 176.600 0.037 0.000 0.955 116 K CA -0.644 55.670 56.287 0.046 0.000 0.855 116 K CB 1.928 34.483 32.500 0.092 0.000 1.101 116 K HN 0.135 nan 8.250 nan 0.000 0.434 117 T N 2.010 116.580 114.554 0.028 0.000 2.928 117 T HA 0.519 4.870 4.350 0.002 0.000 0.296 117 T C -0.062 174.642 174.700 0.006 0.000 1.000 117 T CA -0.737 61.373 62.100 0.017 0.000 0.989 117 T CB 0.716 69.590 68.868 0.010 0.000 1.005 117 T HN 0.577 nan 8.240 nan 0.000 0.442 118 I N -0.359 120.208 120.570 -0.005 0.000 2.693 118 I HA 0.878 5.049 4.170 0.002 0.000 0.303 118 I C -0.413 175.658 176.117 -0.077 0.000 1.025 118 I CA -0.693 60.593 61.300 -0.023 0.000 1.086 118 I CB 2.192 40.184 38.000 -0.014 0.000 1.268 118 I HN 0.363 nan 8.210 nan 0.000 0.440 119 S N 5.555 121.194 115.700 -0.101 0.000 2.472 119 S HA 0.788 5.259 4.470 0.002 0.000 0.303 119 S C -0.394 174.034 174.600 -0.287 0.000 1.099 119 S CA -0.624 57.445 58.200 -0.218 0.000 1.077 119 S CB 1.438 64.540 63.200 -0.164 0.000 1.031 119 S HN 0.494 nan 8.310 nan 0.000 0.487 120 L N 2.376 123.224 121.223 -0.624 0.000 2.322 120 L HA 0.645 4.986 4.340 0.002 0.000 0.252 120 L C -0.666 175.788 176.870 -0.693 0.000 1.055 120 L CA -1.029 53.468 54.840 -0.571 0.000 0.849 120 L CB 1.786 43.412 42.059 -0.721 0.000 1.446 120 L HN 0.585 nan 8.230 nan 0.000 0.416 121 H N -0.102 118.914 119.070 -0.090 0.000 2.690 121 H HA 0.769 5.325 4.556 0.001 0.000 0.368 121 H C -1.033 174.603 175.328 0.513 0.000 1.150 121 H CA -0.773 55.387 56.048 0.187 0.000 1.174 121 H CB 2.471 32.299 29.762 0.111 0.000 1.684 121 H HN 0.688 nan 8.280 nan 0.000 0.538 122 A N 2.278 125.515 122.820 0.694 0.000 2.435 122 A HA 0.641 4.962 4.320 0.002 0.000 0.304 122 A C -0.878 177.126 177.584 0.699 0.000 1.064 122 A CA -0.790 51.684 52.037 0.728 0.000 0.727 122 A CB 2.044 21.462 19.000 0.696 0.000 1.284 122 A HN 0.653 nan 8.150 nan 0.000 0.415 123 K N 0.844 121.640 120.400 0.661 0.000 2.477 123 K HA 0.650 4.971 4.320 0.002 0.000 0.255 123 K C -1.514 175.285 176.600 0.332 0.000 0.952 123 K CA -0.551 56.046 56.287 0.516 0.000 0.826 123 K CB 2.437 35.186 32.500 0.416 0.000 1.331 123 K HN 0.595 nan 8.250 nan 0.000 0.437 124 L N 1.503 122.809 121.223 0.137 0.000 2.295 124 L HA 0.606 4.947 4.340 0.002 0.000 0.285 124 L C 0.413 177.320 176.870 0.062 0.000 1.035 124 L CA -0.422 54.342 54.840 -0.127 0.000 0.806 124 L CB 1.633 43.405 42.059 -0.479 0.000 1.214 124 L HN 0.853 nan 8.230 nan 0.000 0.426 125 G N 1.560 110.403 108.800 0.071 0.000 3.021 125 G HA2 0.715 4.677 3.960 0.002 0.000 0.290 125 G HA3 0.715 4.677 3.960 0.002 0.000 0.290 125 G C -1.953 173.020 174.900 0.121 0.000 1.291 125 G CA -0.357 44.820 45.100 0.129 0.000 0.834 125 G HN 0.523 nan 8.290 nan 0.000 0.564 126 Y N -1.801 118.529 120.300 0.051 0.000 2.624 126 Y HA 0.784 5.335 4.550 0.001 0.000 0.334 126 Y C -0.893 175.021 175.900 0.023 0.000 1.155 126 Y CA -1.491 56.598 58.100 -0.018 0.000 1.046 126 Y CB 1.620 40.042 38.460 -0.064 0.000 1.316 126 Y HN 0.623 nan 8.280 nan 0.000 0.457 127 K N 2.015 122.508 120.400 0.154 0.000 2.221 127 K HA 0.669 4.991 4.320 0.002 0.000 0.258 127 K C 0.414 177.070 176.600 0.093 0.000 0.944 127 K CA 0.169 56.462 56.287 0.010 0.000 0.823 127 K CB 1.324 33.623 32.500 -0.334 0.000 1.113 127 K HN 1.476 nan 8.250 nan 0.000 0.431 128 G N 2.608 111.456 108.800 0.079 0.000 2.542 128 G HA2 -0.257 3.704 3.960 0.002 0.000 0.235 128 G HA3 -0.257 3.704 3.960 0.002 0.000 0.235 128 G C -0.721 174.288 174.900 0.183 0.000 1.286 128 G CA -0.482 44.666 45.100 0.080 0.000 0.904 128 G HN 0.696 nan 8.290 nan 0.000 0.577 132 N N 0.313 118.949 118.700 -0.107 0.000 2.280 132 N HA 0.206 4.947 4.740 0.002 0.000 0.192 132 N C 0.204 175.656 175.510 -0.097 0.000 1.109 132 N CA 0.124 53.123 53.050 -0.085 0.000 0.855 132 N CB 0.555 39.001 38.487 -0.068 0.000 0.974 132 N HN 0.166 nan 8.380 nan 0.000 0.482 133 L N 1.411 122.552 121.223 -0.137 0.000 2.455 133 L HA 0.154 4.495 4.340 0.002 0.000 0.272 133 L C 0.187 177.001 176.870 -0.094 0.000 1.174 133 L CA 0.089 54.847 54.840 -0.137 0.000 0.869 133 L CB 0.543 42.482 42.059 -0.200 0.000 1.130 133 L HN -0.025 nan 8.230 nan 0.000 0.474 134 I N 3.289 123.817 120.570 -0.071 0.000 2.342 134 I HA 0.288 4.460 4.170 0.002 0.000 0.291 134 I C 0.707 176.810 176.117 -0.024 0.000 1.010 134 I CA -0.269 61.007 61.300 -0.041 0.000 1.308 134 I CB 1.366 39.349 38.000 -0.028 0.000 1.400 134 I HN 0.654 nan 8.210 nan 0.000 0.488 135 A N 4.863 127.673 122.820 -0.016 0.000 2.332 135 A HA 0.804 5.126 4.320 0.002 0.000 0.258 135 A C 0.572 178.170 177.584 0.024 0.000 1.087 135 A CA 0.557 52.597 52.037 0.005 0.000 0.802 135 A CB 0.417 19.415 19.000 -0.003 0.000 1.042 135 A HN 1.086 nan 8.150 nan 0.000 0.489 136 G N 0.300 109.127 108.800 0.045 0.000 2.343 136 G HA2 0.252 4.213 3.960 0.002 0.000 0.562 136 G HA3 0.252 4.213 3.960 0.002 0.000 0.562 136 G C -3.110 171.827 174.900 0.062 0.000 1.269 136 G CA -0.532 44.592 45.100 0.039 0.000 1.011 136 G HN 0.825 nan 8.290 nan 0.000 0.498 137 P HA 0.577 nan 4.420 nan 0.000 0.268 137 P C -0.593 176.747 177.300 0.066 0.000 1.204 137 P CA 0.142 63.228 63.100 -0.023 0.000 0.768 137 P CB 0.172 31.850 31.700 -0.037 0.000 0.842 138 F N -0.467 119.475 119.950 -0.013 0.000 2.576 138 F HA 0.835 5.363 4.527 0.001 0.000 0.313 138 F C -0.655 175.143 175.800 -0.004 0.000 1.078 138 F CA -1.167 56.820 58.000 -0.022 0.000 0.921 138 F CB 1.672 40.643 39.000 -0.049 0.000 1.232 138 F HN 0.260 nan 8.300 nan 0.000 0.459 139 S N 1.713 117.582 115.700 0.282 0.000 2.537 139 S HA 0.899 5.370 4.470 0.002 0.000 0.271 139 S C -1.630 173.069 174.600 0.166 0.000 1.148 139 S CA 0.073 58.378 58.200 0.175 0.000 0.868 139 S CB 1.314 64.542 63.200 0.047 0.000 1.115 139 S HN 1.798 nan 8.310 nan 0.000 0.461 140 A N 2.197 125.104 122.820 0.146 0.000 2.606 140 A HA 0.880 5.201 4.320 0.002 0.000 0.293 140 A C -0.899 176.730 177.584 0.076 0.000 1.082 140 A CA -0.676 51.417 52.037 0.095 0.000 0.685 140 A CB 1.784 20.835 19.000 0.084 0.000 1.284 140 A HN 0.751 nan 8.150 nan 0.000 0.408 141 T N 0.569 115.156 114.554 0.054 0.000 2.893 141 T HA 0.782 5.134 4.350 0.002 0.000 0.293 141 T C -0.293 174.435 174.700 0.047 0.000 1.027 141 T CA 0.121 62.249 62.100 0.047 0.000 0.988 141 T CB 1.761 70.651 68.868 0.037 0.000 1.043 141 T HN 1.654 nan 8.240 nan 0.000 0.461 142 A N 1.706 124.559 122.820 0.054 0.000 2.413 142 A HA 0.846 5.168 4.320 0.002 0.000 0.307 142 A C -0.146 177.477 177.584 0.064 0.000 1.087 142 A CA -0.776 51.298 52.037 0.062 0.000 0.750 142 A CB 1.353 20.402 19.000 0.081 0.000 1.296 142 A HN 0.682 nan 8.150 nan 0.000 0.423 143 T N 1.494 116.086 114.554 0.062 0.000 2.867 143 T HA 0.574 4.925 4.350 0.002 0.000 0.282 143 T C -0.698 174.046 174.700 0.074 0.000 1.000 143 T CA -0.080 62.055 62.100 0.059 0.000 1.042 143 T CB 0.708 69.603 68.868 0.045 0.000 0.973 143 T HN 0.570 nan 8.240 nan 0.000 0.465 144 L N 4.437 125.703 121.223 0.072 0.000 2.409 144 L HA 0.782 5.123 4.340 0.002 0.000 0.272 144 L C -0.926 175.971 176.870 0.044 0.000 0.980 144 L CA -0.873 54.014 54.840 0.077 0.000 0.826 144 L CB 1.255 43.381 42.059 0.110 0.000 1.268 144 L HN 0.528 nan 8.230 nan 0.000 0.407 145 V N 1.906 121.833 119.914 0.021 0.000 2.769 145 V HA 1.043 5.165 4.120 0.002 0.000 0.312 145 V C -0.431 175.640 176.094 -0.038 0.000 1.061 145 V CA -0.222 62.079 62.300 0.002 0.000 0.931 145 V CB 1.415 33.240 31.823 0.003 0.000 1.010 145 V HN 0.928 nan 8.190 nan 0.000 0.433 146 A N 2.946 125.746 122.820 -0.033 0.000 2.520 146 A HA 1.011 5.332 4.320 0.002 0.000 0.298 146 A C -0.389 177.184 177.584 -0.019 0.000 1.051 146 A CA 0.022 52.016 52.037 -0.072 0.000 0.690 146 A CB 1.889 20.842 19.000 -0.078 0.000 1.281 146 A HN 2.332 nan 8.150 nan 0.000 0.402 147 S N 0.329 116.002 115.700 -0.044 0.000 2.543 147 S HA 0.650 5.121 4.470 0.002 0.000 0.274 147 S C -1.477 173.143 174.600 0.034 0.000 1.149 147 S CA -0.614 57.627 58.200 0.067 0.000 0.866 147 S CB 0.491 63.728 63.200 0.062 0.000 1.111 147 S HN 0.643 nan 8.310 nan 0.000 0.457 148 Y N 2.243 122.609 120.300 0.111 0.000 2.335 148 Y HA 0.581 5.132 4.550 0.002 0.000 0.331 148 Y C 1.357 177.357 175.900 0.167 0.000 1.094 148 Y CA 0.768 58.929 58.100 0.102 0.000 1.253 148 Y CB 0.848 39.323 38.460 0.026 0.000 1.203 148 Y HN 1.085 nan 8.280 nan 0.000 0.508 149 S N 0.000 115.798 115.700 0.163 0.000 2.498 149 S HA 0.000 4.471 4.470 0.002 0.000 0.327 149 S CA 0.000 58.279 58.200 0.132 0.000 1.107 149 S CB 0.000 63.310 63.200 0.183 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517