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 3bl5_1_F DATA FIRST_RESID 3 DATA SEQUENCE KEKAIVVFSG GQDSTTCLLW ALKEFEEVET VTFHYNQRHS QEVEVAKSIA DATA SEQUENCE EKLGVKNHLL DMSLLNQLAP NALTXXXXXX XXXXXXXXST FVPGRNLVFL DATA SEQUENCE SFASILAYQI GARHIITGVC ETDFSGYPDC RDEFVKSCNV TVNLAMEKPF DATA SEQUENCE VIHTPLMWLN KAETWKLADE LGALDFVKNN TLTCYNGIIA DGCGECPACH DATA SEQUENCE LRSKGYEEYM VMK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.665 176.600 0.109 0.000 0.988 3 K CA 0.000 56.326 56.287 0.066 0.000 0.838 3 K CB 0.000 32.526 32.500 0.043 0.000 1.064 4 E N 0.342 120.662 120.200 0.200 0.000 2.446 4 E HA 0.361 4.709 4.350 -0.002 0.000 0.267 4 E C -1.411 175.304 176.600 0.192 0.000 0.955 4 E CA -0.847 55.661 56.400 0.182 0.000 0.842 4 E CB 2.135 31.962 29.700 0.213 0.000 1.504 4 E HN -0.056 nan 8.360 nan 0.000 0.438 5 K N 0.120 120.572 120.400 0.086 0.000 2.098 5 K HA 0.709 5.028 4.320 -0.002 0.000 0.257 5 K C -1.393 175.202 176.600 -0.010 0.000 0.999 5 K CA -0.311 55.998 56.287 0.038 0.000 0.924 5 K CB 1.103 33.599 32.500 -0.006 0.000 1.028 5 K HN 0.459 nan 8.250 nan 0.000 0.466 6 A N 3.259 126.029 122.820 -0.084 0.000 2.456 6 A HA 0.368 4.687 4.320 -0.002 0.000 0.288 6 A C -1.575 175.944 177.584 -0.108 0.000 1.042 6 A CA -0.715 51.186 52.037 -0.225 0.000 0.738 6 A CB 0.737 19.234 19.000 -0.839 0.000 1.266 6 A HN 0.613 nan 8.150 nan 0.000 0.407 7 I N 2.665 123.217 120.570 -0.031 0.000 2.353 7 I HA 0.598 4.766 4.170 -0.002 0.000 0.293 7 I C -0.721 175.425 176.117 0.047 0.000 0.992 7 I CA -0.348 60.967 61.300 0.025 0.000 1.268 7 I CB 1.577 39.606 38.000 0.048 0.000 1.387 7 I HN 0.360 nan 8.210 nan 0.000 0.478 8 V N 7.964 127.918 119.914 0.066 0.000 2.444 8 V HA 0.304 4.422 4.120 -0.002 0.000 0.294 8 V C -0.359 175.826 176.094 0.151 0.000 1.022 8 V CA -0.900 61.465 62.300 0.108 0.000 0.850 8 V CB 1.741 33.614 31.823 0.083 0.000 0.992 8 V HN 0.442 nan 8.190 nan 0.000 0.426 9 V N 6.283 126.311 119.914 0.191 0.000 2.425 9 V HA 0.118 4.236 4.120 -0.002 0.000 0.276 9 V C -0.240 176.031 176.094 0.296 0.000 1.017 9 V CA 0.373 62.817 62.300 0.240 0.000 1.062 9 V CB -0.207 31.797 31.823 0.302 0.000 0.997 9 V HN 0.618 nan 8.190 nan 0.000 0.476 10 F N 5.103 125.080 119.950 0.046 0.000 2.467 10 F HA 0.553 5.079 4.527 -0.001 0.000 0.336 10 F C 0.907 176.724 175.800 0.029 0.000 1.123 10 F CA -0.761 57.260 58.000 0.034 0.000 0.964 10 F CB 2.341 41.350 39.000 0.016 0.000 1.136 10 F HN 0.453 nan 8.300 nan 0.000 0.447 11 S N 2.272 117.731 115.700 -0.401 0.000 2.554 11 S HA 0.433 4.902 4.470 -0.002 0.000 0.227 11 S C 1.251 175.452 174.600 -0.665 0.000 1.050 11 S CA 0.387 58.336 58.200 -0.418 0.000 0.927 11 S CB 0.463 63.594 63.200 -0.114 0.000 0.859 11 S HN 1.676 nan 8.310 nan 0.000 0.494 12 G N 0.897 109.093 108.800 -1.006 0.000 2.259 12 G HA2 -0.061 3.897 3.960 -0.002 0.000 0.217 12 G HA3 -0.061 3.897 3.960 -0.002 0.000 0.217 12 G C 0.615 175.424 174.900 -0.152 0.000 1.001 12 G CA -0.105 44.646 45.100 -0.582 0.000 0.627 12 G HN 1.072 nan 8.290 nan 0.000 0.501 13 G N -0.370 108.355 108.800 -0.125 0.000 2.716 13 G HA2 0.365 4.324 3.960 -0.002 0.000 0.251 13 G HA3 0.365 4.324 3.960 -0.002 0.000 0.251 13 G C 0.899 175.773 174.900 -0.044 0.000 1.224 13 G CA 0.933 45.987 45.100 -0.076 0.000 0.891 13 G HN 0.518 nan 8.290 nan 0.000 0.561 14 Q N -0.772 118.965 119.800 -0.105 0.000 2.077 14 Q HA -0.181 4.158 4.340 -0.002 0.000 0.206 14 Q C 1.745 177.642 176.000 -0.172 0.000 0.989 14 Q CA 2.184 57.874 55.803 -0.188 0.000 0.853 14 Q CB -0.091 28.451 28.738 -0.326 0.000 0.907 14 Q HN 0.671 nan 8.270 nan 0.000 0.418 15 D N -0.043 120.275 120.400 -0.135 0.000 2.084 15 D HA -0.125 4.514 4.640 -0.002 0.000 0.196 15 D C 2.101 178.404 176.300 0.005 0.000 0.985 15 D CA 1.733 55.675 54.000 -0.097 0.000 0.826 15 D CB -0.500 40.246 40.800 -0.090 0.000 0.978 15 D HN 0.362 nan 8.370 nan 0.000 0.456 16 S N -0.049 115.705 115.700 0.091 0.000 2.440 16 S HA -0.127 4.341 4.470 -0.002 0.000 0.238 16 S C 1.956 176.726 174.600 0.284 0.000 1.010 16 S CA 1.369 59.709 58.200 0.233 0.000 0.972 16 S CB -0.572 62.830 63.200 0.336 0.000 0.774 16 S HN 0.126 nan 8.310 nan 0.000 0.501 17 T N 2.105 116.803 114.554 0.240 0.000 2.852 17 T HA -0.003 4.346 4.350 -0.002 0.000 0.256 17 T C 1.957 176.667 174.700 0.017 0.000 1.038 17 T CA 1.632 63.801 62.100 0.114 0.000 1.141 17 T CB -0.797 68.141 68.868 0.117 0.000 0.869 17 T HN 0.552 nan 8.240 nan 0.000 0.439 18 T N 1.198 115.751 114.554 -0.001 0.000 2.849 18 T HA -0.116 4.233 4.350 -0.002 0.000 0.270 18 T C 2.198 176.951 174.700 0.089 0.000 1.066 18 T CA 0.851 62.955 62.100 0.007 0.000 1.130 18 T CB -0.637 68.182 68.868 -0.082 0.000 0.864 18 T HN 0.411 nan 8.240 nan 0.000 0.481 19 C N 0.644 119.993 119.300 0.082 0.000 2.475 19 C HA 0.163 4.621 4.460 -0.002 0.000 0.279 19 C C 2.555 177.672 174.990 0.213 0.000 1.322 19 C CA -0.100 59.015 59.018 0.161 0.000 1.734 19 C CB -1.154 26.651 27.740 0.109 0.000 2.005 19 C HN 0.464 nan 8.230 nan 0.000 0.495 20 L N 0.713 121.966 121.223 0.050 0.000 2.083 20 L HA -0.052 4.287 4.340 -0.002 0.000 0.209 20 L C 2.197 179.080 176.870 0.023 0.000 1.083 20 L CA 1.843 56.650 54.840 -0.055 0.000 0.752 20 L CB -0.797 41.022 42.059 -0.400 0.000 0.899 20 L HN 0.297 nan 8.230 nan 0.000 0.433 21 L N -2.247 119.014 121.223 0.064 0.000 2.027 21 L HA -0.217 4.122 4.340 -0.002 0.000 0.206 21 L C 2.404 179.329 176.870 0.093 0.000 1.074 21 L CA 1.603 56.495 54.840 0.086 0.000 0.745 21 L CB -0.854 41.280 42.059 0.126 0.000 0.898 21 L HN 0.489 nan 8.230 nan 0.000 0.433 22 W N 1.092 122.395 121.300 0.005 0.000 2.338 22 W HA -0.268 4.391 4.660 -0.001 0.000 0.304 22 W C 2.504 179.029 176.519 0.011 0.000 1.212 22 W CA 1.940 59.283 57.345 -0.002 0.000 1.264 22 W CB -0.170 29.291 29.460 0.001 0.000 1.142 22 W HN 0.116 nan 8.180 nan 0.000 0.512 23 A N 0.305 123.182 122.820 0.095 0.000 1.902 23 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 23 A C 2.086 179.665 177.584 -0.009 0.000 1.181 23 A CA 1.817 53.911 52.037 0.095 0.000 0.623 23 A CB -1.111 18.085 19.000 0.327 0.000 0.818 23 A HN 0.408 nan 8.150 nan 0.000 0.443 24 L N -0.787 120.410 121.223 -0.043 0.000 2.191 24 L HA -0.181 4.157 4.340 -0.002 0.000 0.212 24 L C 2.450 179.226 176.870 -0.158 0.000 1.103 24 L CA 1.059 55.863 54.840 -0.061 0.000 0.769 24 L CB -0.376 41.656 42.059 -0.044 0.000 0.908 24 L HN 0.300 nan 8.230 nan 0.000 0.438 25 K N -0.053 120.181 120.400 -0.277 0.000 2.005 25 K HA -0.066 4.253 4.320 -0.002 0.000 0.206 25 K C 1.965 178.291 176.600 -0.457 0.000 1.044 25 K CA 0.952 57.047 56.287 -0.319 0.000 0.942 25 K CB -0.279 32.018 32.500 -0.338 0.000 0.727 25 K HN 0.253 nan 8.250 nan 0.000 0.439 26 E N 0.396 120.115 120.200 -0.802 0.000 2.077 26 E HA -0.063 4.286 4.350 -0.002 0.000 0.193 26 E C 0.639 176.630 176.600 -1.016 0.000 0.989 26 E CA 0.905 56.648 56.400 -1.095 0.000 0.800 26 E CB -0.150 28.419 29.700 -1.886 0.000 0.746 26 E HN 0.150 nan 8.360 nan 0.000 0.452 27 F N 0.732 120.475 119.950 -0.344 0.000 2.432 27 F HA 0.243 4.769 4.527 -0.002 0.000 0.329 27 F C 1.759 177.485 175.800 -0.124 0.000 1.076 27 F CA -0.856 57.026 58.000 -0.196 0.000 1.018 27 F CB 0.957 39.876 39.000 -0.136 0.000 1.201 27 F HN -0.243 nan 8.300 nan 0.000 0.489 28 E N 0.319 120.587 120.200 0.114 0.000 1.998 28 E HA -0.129 4.219 4.350 -0.002 0.000 0.196 28 E C 0.108 176.742 176.600 0.057 0.000 1.003 28 E CA 1.051 57.480 56.400 0.049 0.000 0.829 28 E CB -0.007 29.720 29.700 0.045 0.000 0.777 28 E HN 0.574 nan 8.360 nan 0.000 0.460 29 E N 0.642 120.888 120.200 0.075 0.000 2.266 29 E HA 0.319 4.668 4.350 -0.002 0.000 0.277 29 E C -1.477 175.153 176.600 0.050 0.000 1.018 29 E CA -0.344 56.084 56.400 0.047 0.000 0.840 29 E CB 1.592 31.313 29.700 0.034 0.000 1.082 29 E HN -0.141 nan 8.360 nan 0.000 0.395 30 V N 3.782 123.711 119.914 0.026 0.000 2.655 30 V HA 0.271 4.389 4.120 -0.002 0.000 0.301 30 V C -0.671 175.425 176.094 0.004 0.000 1.082 30 V CA -0.762 61.545 62.300 0.011 0.000 0.899 30 V CB 1.859 33.696 31.823 0.023 0.000 1.014 30 V HN 0.713 nan 8.190 nan 0.000 0.429 31 E N 1.597 121.805 120.200 0.014 0.000 2.355 31 E HA 0.840 5.189 4.350 -0.002 0.000 0.261 31 E C -0.705 175.920 176.600 0.042 0.000 0.943 31 E CA -0.804 55.617 56.400 0.035 0.000 0.806 31 E CB 2.618 32.379 29.700 0.102 0.000 1.286 31 E HN 0.809 nan 8.360 nan 0.000 0.424 32 T N -2.418 112.172 114.554 0.060 0.000 2.903 32 T HA 0.625 4.974 4.350 -0.002 0.000 0.299 32 T C -0.917 173.841 174.700 0.098 0.000 1.093 32 T CA -0.758 61.391 62.100 0.082 0.000 1.002 32 T CB 1.251 70.176 68.868 0.095 0.000 1.127 32 T HN 0.145 nan 8.240 nan 0.000 0.488 33 V N 1.765 121.702 119.914 0.039 0.000 2.531 33 V HA 0.696 4.814 4.120 -0.002 0.000 0.301 33 V C 0.033 175.977 176.094 -0.251 0.000 1.034 33 V CA -0.664 61.551 62.300 -0.142 0.000 0.865 33 V CB 1.720 33.357 31.823 -0.309 0.000 0.995 33 V HN 1.170 nan 8.190 nan 0.000 0.424 34 T N 5.621 120.002 114.554 -0.288 0.000 2.809 34 T HA 0.633 4.982 4.350 -0.002 0.000 0.296 34 T C -0.677 173.789 174.700 -0.389 0.000 1.015 34 T CA -0.225 61.721 62.100 -0.256 0.000 0.954 34 T CB -0.064 68.723 68.868 -0.135 0.000 0.950 34 T HN 0.209 nan 8.240 nan 0.000 0.450 35 F N 5.082 124.886 119.950 -0.244 0.000 2.418 35 F HA 0.503 5.029 4.527 -0.002 0.000 0.341 35 F C 1.036 176.639 175.800 -0.328 0.000 1.120 35 F CA 0.061 57.778 58.000 -0.471 0.000 1.232 35 F CB 0.721 39.166 39.000 -0.925 0.000 1.175 35 F HN 0.784 nan 8.300 nan 0.000 0.569 36 H N -0.393 118.554 119.070 -0.205 0.000 3.046 36 H HA 0.459 5.013 4.556 -0.002 0.000 0.361 36 H C -1.347 173.803 175.328 -0.297 0.000 1.235 36 H CA -1.236 54.701 56.048 -0.185 0.000 1.146 36 H CB 0.579 30.284 29.762 -0.095 0.000 1.859 36 H HN 0.443 nan 8.280 nan 0.000 0.548 37 Y N 1.259 121.700 120.300 0.236 0.000 3.173 37 Y HA 0.105 4.654 4.550 -0.002 0.000 0.210 37 Y C 2.219 178.282 175.900 0.272 0.000 0.894 37 Y CA 0.918 59.117 58.100 0.165 0.000 0.986 37 Y CB -0.528 37.993 38.460 0.103 0.000 1.094 37 Y HN 0.738 nan 8.280 nan 0.000 0.463 38 N N -0.495 118.422 118.700 0.363 0.000 2.416 38 N HA -0.051 4.688 4.740 -0.002 0.000 0.177 38 N C -0.409 175.191 175.510 0.150 0.000 1.036 38 N CA 0.307 53.492 53.050 0.226 0.000 0.901 38 N CB 0.052 38.630 38.487 0.151 0.000 0.976 38 N HN 0.347 nan 8.380 nan 0.000 0.444 39 Q N 0.597 120.485 119.800 0.146 0.000 2.313 39 Q HA 0.207 4.545 4.340 -0.002 0.000 0.266 39 Q C -0.530 175.329 176.000 -0.236 0.000 0.989 39 Q CA 0.231 56.046 55.803 0.020 0.000 0.890 39 Q CB 1.257 30.035 28.738 0.067 0.000 1.200 39 Q HN 0.191 nan 8.270 nan 0.000 0.396 40 R N 0.518 120.873 120.500 -0.242 0.000 2.604 40 R HA 0.208 4.547 4.340 -0.002 0.000 0.270 40 R C -0.954 175.241 176.300 -0.176 0.000 1.052 40 R CA -0.248 55.586 56.100 -0.443 0.000 0.902 40 R CB 0.807 30.792 30.300 -0.524 0.000 1.233 40 R HN 0.878 nan 8.270 nan 0.000 0.455 41 H N -1.054 117.938 119.070 -0.129 0.000 3.641 41 H HA -0.207 4.348 4.556 -0.002 0.000 0.193 41 H C -0.389 174.906 175.328 -0.055 0.000 1.013 41 H CA 1.449 57.454 56.048 -0.072 0.000 1.212 41 H CB -1.496 28.232 29.762 -0.055 0.000 1.089 41 H HN 0.663 nan 8.280 nan 0.000 0.339 42 S N 1.651 117.356 115.700 0.008 0.000 2.576 42 S HA 0.048 4.517 4.470 -0.002 0.000 0.276 42 S C 1.797 176.399 174.600 0.003 0.000 1.339 42 S CA -0.145 58.062 58.200 0.012 0.000 1.039 42 S CB 1.656 64.858 63.200 0.003 0.000 0.902 42 S HN 0.425 nan 8.310 nan 0.000 0.516 43 Q N 1.832 121.641 119.800 0.014 0.000 2.224 43 Q HA -0.279 4.060 4.340 -0.002 0.000 0.213 43 Q C 1.120 177.113 176.000 -0.011 0.000 0.998 43 Q CA 2.151 57.959 55.803 0.008 0.000 0.895 43 Q CB -0.866 27.882 28.738 0.016 0.000 0.926 43 Q HN 0.862 nan 8.270 nan 0.000 0.417 44 E N 0.749 120.941 120.200 -0.013 0.000 2.006 44 E HA -0.083 4.266 4.350 -0.002 0.000 0.192 44 E C 2.257 178.809 176.600 -0.079 0.000 0.993 44 E CA 1.379 57.755 56.400 -0.039 0.000 0.808 44 E CB -0.744 28.951 29.700 -0.009 0.000 0.764 44 E HN 0.307 nan 8.360 nan 0.000 0.449 45 V N 1.972 121.843 119.914 -0.073 0.000 2.720 45 V HA -0.182 3.937 4.120 -0.002 0.000 0.256 45 V C 1.978 178.022 176.094 -0.083 0.000 1.082 45 V CA 1.543 63.781 62.300 -0.102 0.000 1.101 45 V CB -0.161 31.585 31.823 -0.128 0.000 0.693 45 V HN 0.127 nan 8.190 nan 0.000 0.479 46 E N 0.295 120.464 120.200 -0.051 0.000 2.005 46 E HA -0.169 4.180 4.350 -0.002 0.000 0.198 46 E C 2.262 178.851 176.600 -0.019 0.000 1.010 46 E CA 1.936 58.324 56.400 -0.020 0.000 0.825 46 E CB -0.809 28.892 29.700 0.001 0.000 0.769 46 E HN 0.536 nan 8.360 nan 0.000 0.456 47 V N 2.163 122.059 119.914 -0.030 0.000 2.252 47 V HA -0.343 3.776 4.120 -0.002 0.000 0.249 47 V C 2.497 178.575 176.094 -0.028 0.000 1.056 47 V CA 2.193 64.477 62.300 -0.026 0.000 1.022 47 V CB -1.257 30.535 31.823 -0.052 0.000 0.641 47 V HN 0.311 nan 8.190 nan 0.000 0.445 48 A N 0.219 122.958 122.820 -0.134 0.000 1.859 48 A HA -0.369 3.950 4.320 -0.002 0.000 0.218 48 A C 2.248 179.870 177.584 0.063 0.000 1.242 48 A CA 2.819 54.720 52.037 -0.226 0.000 0.661 48 A CB -0.823 17.964 19.000 -0.354 0.000 0.842 48 A HN 0.568 nan 8.150 nan 0.000 0.455 49 K N -0.583 119.828 120.400 0.017 0.000 2.089 49 K HA -0.200 4.119 4.320 -0.002 0.000 0.210 49 K C 2.522 179.174 176.600 0.086 0.000 1.048 49 K CA 1.652 57.969 56.287 0.050 0.000 0.926 49 K CB -0.331 32.166 32.500 -0.005 0.000 0.714 49 K HN 0.531 nan 8.250 nan 0.000 0.448 50 S N 1.437 117.184 115.700 0.078 0.000 2.363 50 S HA -0.172 4.297 4.470 -0.002 0.000 0.218 50 S C 1.955 176.646 174.600 0.152 0.000 1.035 50 S CA 1.396 59.652 58.200 0.094 0.000 1.043 50 S CB -0.324 62.922 63.200 0.076 0.000 0.986 50 S HN 0.377 nan 8.310 nan 0.000 0.423 51 I N 1.151 121.840 120.570 0.199 0.000 2.423 51 I HA -0.166 4.003 4.170 -0.002 0.000 0.254 51 I C 2.285 178.581 176.117 0.300 0.000 1.151 51 I CA 1.437 62.913 61.300 0.294 0.000 1.421 51 I CB -0.488 37.665 38.000 0.256 0.000 1.079 51 I HN 0.457 nan 8.210 nan 0.000 0.431 52 A N 0.201 123.195 122.820 0.290 0.000 1.897 52 A HA -0.212 4.107 4.320 -0.002 0.000 0.215 52 A C 2.296 179.939 177.584 0.099 0.000 1.181 52 A CA 1.517 53.667 52.037 0.189 0.000 0.620 52 A CB -0.681 18.470 19.000 0.252 0.000 0.821 52 A HN 0.509 nan 8.150 nan 0.000 0.443 53 E N 0.746 121.005 120.200 0.098 0.000 2.038 53 E HA -0.224 4.125 4.350 -0.002 0.000 0.195 53 E C 1.880 178.507 176.600 0.045 0.000 1.000 53 E CA 1.723 58.156 56.400 0.054 0.000 0.803 53 E CB -0.277 29.455 29.700 0.054 0.000 0.750 53 E HN 0.649 nan 8.360 nan 0.000 0.448 54 K N 0.264 120.712 120.400 0.079 0.000 1.980 54 K HA -0.152 4.166 4.320 -0.002 0.000 0.223 54 K C 2.415 179.001 176.600 -0.024 0.000 1.052 54 K CA 1.796 58.105 56.287 0.037 0.000 0.974 54 K CB -0.561 32.000 32.500 0.102 0.000 0.734 54 K HN 0.141 nan 8.250 nan 0.000 0.447 55 L N 0.235 121.457 121.223 -0.001 0.000 2.556 55 L HA -0.213 4.126 4.340 -0.002 0.000 0.230 55 L C 1.530 178.376 176.870 -0.040 0.000 1.163 55 L CA 0.902 55.715 54.840 -0.046 0.000 0.819 55 L CB -0.879 41.190 42.059 0.016 0.000 0.939 55 L HN 0.693 nan 8.230 nan 0.000 0.452 56 G N -0.437 108.350 108.800 -0.022 0.000 2.972 56 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.265 56 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.265 56 G C 0.250 175.134 174.900 -0.026 0.000 1.506 56 G CA 0.689 45.773 45.100 -0.026 0.000 1.016 56 G HN 0.849 nan 8.290 nan 0.000 0.563 57 V N -1.910 117.983 119.914 -0.035 0.000 4.178 57 V HA -0.158 3.960 4.120 -0.002 0.000 0.505 57 V C 0.432 176.494 176.094 -0.053 0.000 0.684 57 V CA 1.903 64.179 62.300 -0.040 0.000 1.964 57 V CB -1.039 30.751 31.823 -0.055 0.000 2.333 57 V HN 1.414 nan 8.190 nan 0.000 0.509 58 K N 3.985 124.344 120.400 -0.069 0.000 2.419 58 K HA 0.164 4.483 4.320 -0.002 0.000 0.282 58 K C 0.440 176.896 176.600 -0.240 0.000 1.056 58 K CA 0.549 56.749 56.287 -0.145 0.000 1.035 58 K CB 0.195 32.620 32.500 -0.126 0.000 0.921 58 K HN 0.984 nan 8.250 nan 0.000 0.472 59 N N 2.165 120.709 118.700 -0.261 0.000 2.495 59 N HA 0.164 4.903 4.740 -0.002 0.000 0.280 59 N C -1.426 173.802 175.510 -0.470 0.000 1.168 59 N CA -0.521 52.394 53.050 -0.226 0.000 0.978 59 N CB 0.742 39.197 38.487 -0.054 0.000 1.191 59 N HN 0.480 nan 8.380 nan 0.000 0.497 60 H N 2.364 121.404 119.070 -0.049 0.000 3.177 60 H HA 0.231 4.785 4.556 -0.002 0.000 0.314 60 H C -0.896 174.348 175.328 -0.141 0.000 1.059 60 H CA -0.676 55.321 56.048 -0.085 0.000 1.515 60 H CB 0.442 30.144 29.762 -0.101 0.000 1.672 60 H HN 0.462 nan 8.280 nan 0.000 0.514 61 L N 0.893 122.113 121.223 -0.004 0.000 2.464 61 L HA 0.501 4.839 4.340 -0.002 0.000 0.264 61 L C -0.573 176.237 176.870 -0.100 0.000 1.199 61 L CA -0.448 54.375 54.840 -0.028 0.000 0.818 61 L CB 0.281 42.397 42.059 0.095 0.000 1.102 61 L HN 0.234 nan 8.230 nan 0.000 0.473 62 L N 1.478 122.529 121.223 -0.286 0.000 2.516 62 L HA 0.445 4.784 4.340 -0.002 0.000 0.267 62 L C -1.126 175.346 176.870 -0.662 0.000 0.957 62 L CA -0.157 54.478 54.840 -0.342 0.000 0.860 62 L CB 1.480 43.325 42.059 -0.357 0.000 1.265 62 L HN 0.773 nan 8.230 nan 0.000 0.403 63 D N 4.645 124.709 120.400 -0.560 0.000 2.325 63 D HA 0.223 4.861 4.640 -0.002 0.000 0.251 63 D C 0.321 176.451 176.300 -0.284 0.000 1.196 63 D CA -0.059 53.576 54.000 -0.608 0.000 0.866 63 D CB 0.895 41.636 40.800 -0.099 0.000 1.101 63 D HN 0.319 nan 8.370 nan 0.000 0.476 64 M N 2.475 121.843 119.600 -0.387 0.000 2.475 64 M HA 0.072 4.551 4.480 -0.002 0.000 0.283 64 M C 1.584 177.877 176.300 -0.012 0.000 1.165 64 M CA -0.177 54.936 55.300 -0.311 0.000 0.976 64 M CB -0.369 31.847 32.600 -0.640 0.000 1.428 64 M HN 0.179 nan 8.290 nan 0.000 0.495 65 S N 2.037 117.815 115.700 0.129 0.000 2.365 65 S HA -0.165 4.304 4.470 -0.002 0.000 0.225 65 S C 1.908 176.610 174.600 0.171 0.000 1.039 65 S CA 1.561 59.928 58.200 0.279 0.000 1.033 65 S CB -0.565 62.748 63.200 0.189 0.000 0.887 65 S HN 0.739 nan 8.310 nan 0.000 0.447 66 L N 1.056 122.340 121.223 0.101 0.000 2.197 66 L HA -0.115 4.224 4.340 -0.002 0.000 0.215 66 L C 1.996 178.896 176.870 0.051 0.000 1.095 66 L CA 1.379 56.261 54.840 0.069 0.000 0.764 66 L CB -0.397 41.703 42.059 0.068 0.000 0.897 66 L HN 0.258 nan 8.230 nan 0.000 0.436 67 L N 0.896 122.154 121.223 0.059 0.000 2.642 67 L HA -0.080 4.258 4.340 -0.002 0.000 0.236 67 L C 1.707 178.585 176.870 0.013 0.000 1.169 67 L CA 1.285 56.139 54.840 0.024 0.000 0.851 67 L CB -0.891 41.192 42.059 0.041 0.000 0.968 67 L HN 0.416 nan 8.230 nan 0.000 0.453 68 N N -0.938 117.778 118.700 0.026 0.000 2.353 68 N HA -0.032 4.706 4.740 -0.002 0.000 0.185 68 N C 1.339 176.834 175.510 -0.025 0.000 1.098 68 N CA 0.316 53.350 53.050 -0.027 0.000 0.872 68 N CB 0.136 38.596 38.487 -0.046 0.000 0.970 68 N HN 0.581 nan 8.380 nan 0.000 0.467 69 Q N 0.331 120.126 119.800 -0.008 0.000 2.291 69 Q HA 0.068 4.407 4.340 -0.002 0.000 0.205 69 Q C 1.259 177.248 176.000 -0.019 0.000 0.970 69 Q CA 0.636 56.434 55.803 -0.007 0.000 0.876 69 Q CB 0.022 28.762 28.738 0.002 0.000 0.935 69 Q HN 0.336 nan 8.270 nan 0.000 0.455 70 L N 0.709 121.913 121.223 -0.032 0.000 2.693 70 L HA 0.143 4.482 4.340 -0.002 0.000 0.242 70 L C 0.477 177.312 176.870 -0.059 0.000 1.157 70 L CA -0.668 54.144 54.840 -0.047 0.000 0.929 70 L CB -0.226 41.793 42.059 -0.067 0.000 1.103 70 L HN 0.050 nan 8.230 nan 0.000 0.430 71 A N -0.309 122.483 122.820 -0.048 0.000 2.303 71 A HA 0.481 4.800 4.320 -0.002 0.000 0.317 71 A C -1.730 175.847 177.584 -0.013 0.000 1.149 71 A CA -1.388 50.624 52.037 -0.040 0.000 0.822 71 A CB 0.644 19.616 19.000 -0.048 0.000 1.131 71 A HN -0.057 nan 8.150 nan 0.000 0.493 72 P HA -0.173 nan 4.420 nan 0.000 0.214 72 P C 0.928 178.230 177.300 0.004 0.000 1.163 72 P CA 1.628 64.737 63.100 0.015 0.000 0.883 72 P CB -0.040 31.680 31.700 0.033 0.000 0.788 73 N N -0.712 117.989 118.700 0.002 0.000 2.567 73 N HA 0.023 4.762 4.740 -0.002 0.000 0.195 73 N C 0.950 176.456 175.510 -0.008 0.000 1.242 73 N CA 0.845 53.892 53.050 -0.003 0.000 0.884 73 N CB -0.313 38.171 38.487 -0.005 0.000 1.007 73 N HN 0.093 nan 8.380 nan 0.000 0.450 74 A N 0.051 122.865 122.820 -0.009 0.000 2.192 74 A HA 0.309 4.628 4.320 -0.002 0.000 0.208 74 A C 1.020 178.600 177.584 -0.006 0.000 1.220 74 A CA -0.273 51.758 52.037 -0.010 0.000 0.900 74 A CB 0.207 19.198 19.000 -0.016 0.000 0.937 74 A HN 0.203 nan 8.150 nan 0.000 0.487 75 L N 2.254 123.474 121.223 -0.005 0.000 2.422 75 L HA 0.385 4.724 4.340 -0.002 0.000 0.256 75 L C -0.551 176.319 176.870 -0.001 0.000 1.202 75 L CA 0.079 54.917 54.840 -0.003 0.000 1.119 75 L CB 0.114 42.172 42.059 -0.003 0.000 1.383 75 L HN 0.224 nan 8.230 nan 0.000 0.411 92 T N 2.529 117.114 114.554 0.051 0.000 3.149 92 T HA 0.670 5.019 4.350 -0.002 0.000 0.373 92 T C -0.857 173.919 174.700 0.128 0.000 1.364 92 T CA -0.456 61.668 62.100 0.040 0.000 1.110 92 T CB -0.217 68.647 68.868 -0.007 0.000 1.127 92 T HN 0.619 nan 8.240 nan 0.000 0.576 93 F N 2.655 122.572 119.950 -0.055 0.000 2.607 93 F HA 0.600 5.126 4.527 -0.002 0.000 0.322 93 F C -1.695 174.074 175.800 -0.052 0.000 1.176 93 F CA -1.128 56.843 58.000 -0.048 0.000 0.977 93 F CB 1.721 40.705 39.000 -0.028 0.000 1.242 93 F HN 0.312 nan 8.300 nan 0.000 0.465 94 V N 7.979 127.378 119.914 -0.859 0.000 2.384 94 V HA 0.478 4.596 4.120 -0.002 0.000 0.287 94 V C -2.040 173.451 176.094 -1.004 0.000 1.020 94 V CA -1.604 60.290 62.300 -0.676 0.000 0.850 94 V CB 1.619 33.207 31.823 -0.392 0.000 0.987 94 V HN 0.609 nan 8.190 nan 0.000 0.436 95 P HA 0.188 nan 4.420 nan 0.000 0.275 95 P C 0.733 177.841 177.300 -0.319 0.000 1.228 95 P CA 0.522 63.387 63.100 -0.392 0.000 0.786 95 P CB 1.084 32.730 31.700 -0.091 0.000 0.927 96 G N 3.386 112.020 108.800 -0.277 0.000 2.379 96 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.297 96 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.297 96 G C 1.076 175.758 174.900 -0.363 0.000 1.004 96 G CA 0.660 45.563 45.100 -0.328 0.000 0.921 96 G HN 0.813 nan 8.290 nan 0.000 0.511 97 R N -0.441 119.787 120.500 -0.453 0.000 2.285 97 R HA -0.016 4.323 4.340 -0.002 0.000 0.213 97 R C 1.612 177.492 176.300 -0.700 0.000 1.068 97 R CA 0.996 56.778 56.100 -0.531 0.000 1.004 97 R CB -0.272 29.679 30.300 -0.582 0.000 0.873 97 R HN 0.357 nan 8.270 nan 0.000 0.467 98 N N 1.275 119.626 118.700 -0.581 0.000 2.409 98 N HA -0.067 4.672 4.740 -0.002 0.000 0.179 98 N C 1.573 176.993 175.510 -0.150 0.000 1.032 98 N CA 0.419 53.191 53.050 -0.463 0.000 0.898 98 N CB 0.079 38.341 38.487 -0.375 0.000 0.971 98 N HN 0.363 nan 8.380 nan 0.000 0.441 99 L N 0.333 121.488 121.223 -0.113 0.000 2.109 99 L HA -0.058 4.281 4.340 -0.002 0.000 0.207 99 L C 1.848 178.752 176.870 0.057 0.000 1.086 99 L CA 0.803 55.757 54.840 0.189 0.000 0.760 99 L CB -0.169 41.980 42.059 0.150 0.000 0.910 99 L HN -0.086 nan 8.230 nan 0.000 0.437 100 V N -0.064 119.799 119.914 -0.085 0.000 2.427 100 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 100 V C 2.363 178.409 176.094 -0.081 0.000 1.051 100 V CA 1.570 63.797 62.300 -0.121 0.000 1.048 100 V CB -0.639 31.035 31.823 -0.249 0.000 0.666 100 V HN 0.280 nan 8.190 nan 0.000 0.456 101 F N -0.070 119.612 119.950 -0.448 0.000 2.113 101 F HA -0.034 4.492 4.527 -0.002 0.000 0.297 101 F C 2.176 177.866 175.800 -0.183 0.000 1.103 101 F CA 0.838 58.448 58.000 -0.650 0.000 1.248 101 F CB -1.079 37.471 39.000 -0.750 0.000 0.999 101 F HN 0.054 nan 8.300 nan 0.000 0.475 102 L N -1.085 120.224 121.223 0.144 0.000 2.083 102 L HA -0.210 4.129 4.340 -0.002 0.000 0.209 102 L C 2.424 179.361 176.870 0.111 0.000 1.083 102 L CA 1.218 56.139 54.840 0.136 0.000 0.752 102 L CB -0.980 41.143 42.059 0.106 0.000 0.899 102 L HN 0.081 nan 8.230 nan 0.000 0.433 103 S N -0.144 115.634 115.700 0.130 0.000 2.348 103 S HA -0.145 4.324 4.470 -0.002 0.000 0.221 103 S C 1.849 176.585 174.600 0.227 0.000 1.033 103 S CA 1.397 59.681 58.200 0.140 0.000 1.010 103 S CB -0.406 62.908 63.200 0.191 0.000 0.891 103 S HN 0.261 nan 8.310 nan 0.000 0.442 104 F N 1.714 121.670 119.950 0.010 0.000 2.051 104 F HA -0.181 4.345 4.527 -0.002 0.000 0.296 104 F C 2.779 178.634 175.800 0.092 0.000 1.122 104 F CA 0.700 58.732 58.000 0.053 0.000 1.201 104 F CB -0.509 38.558 39.000 0.111 0.000 0.978 104 F HN 0.204 nan 8.300 nan 0.000 0.472 105 A N -0.721 122.352 122.820 0.421 0.000 1.997 105 A HA -0.244 4.075 4.320 -0.002 0.000 0.221 105 A C 2.225 179.843 177.584 0.056 0.000 1.172 105 A CA 2.294 54.497 52.037 0.277 0.000 0.645 105 A CB -1.000 18.200 19.000 0.334 0.000 0.813 105 A HN 0.364 nan 8.150 nan 0.000 0.454 106 S N -0.803 114.874 115.700 -0.038 0.000 2.414 106 S HA 0.029 4.497 4.470 -0.002 0.000 0.227 106 S C 1.751 176.164 174.600 -0.311 0.000 1.022 106 S CA 0.978 58.996 58.200 -0.303 0.000 0.958 106 S CB -0.363 62.598 63.200 -0.397 0.000 0.797 106 S HN 0.565 nan 8.310 nan 0.000 0.493 107 I N 1.197 121.667 120.570 -0.167 0.000 2.202 107 I HA -0.166 4.003 4.170 -0.002 0.000 0.242 107 I C 2.303 178.386 176.117 -0.057 0.000 1.091 107 I CA 0.959 62.169 61.300 -0.150 0.000 1.368 107 I CB -0.297 37.566 38.000 -0.228 0.000 1.058 107 I HN 0.258 nan 8.210 nan 0.000 0.410 108 L N 0.942 122.121 121.223 -0.074 0.000 2.042 108 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 108 L C 2.713 179.575 176.870 -0.013 0.000 1.076 108 L CA 1.841 56.635 54.840 -0.077 0.000 0.749 108 L CB -0.351 41.639 42.059 -0.114 0.000 0.893 108 L HN 0.226 nan 8.230 nan 0.000 0.432 109 A N -0.713 122.120 122.820 0.022 0.000 1.865 109 A HA -0.342 3.976 4.320 -0.002 0.000 0.217 109 A C 2.200 179.929 177.584 0.241 0.000 1.191 109 A CA 2.025 54.138 52.037 0.126 0.000 0.623 109 A CB -1.366 17.741 19.000 0.178 0.000 0.826 109 A HN 0.666 nan 8.150 nan 0.000 0.444 110 Y N 0.666 121.067 120.300 0.169 0.000 2.151 110 Y HA -0.300 4.249 4.550 -0.002 0.000 0.284 110 Y C 2.598 178.545 175.900 0.078 0.000 1.166 110 Y CA 2.354 60.599 58.100 0.242 0.000 1.163 110 Y CB -0.147 38.419 38.460 0.178 0.000 0.974 110 Y HN 0.372 nan 8.280 nan 0.000 0.511 111 Q N -0.056 119.894 119.800 0.250 0.000 1.896 111 Q HA -0.158 4.181 4.340 -0.002 0.000 0.205 111 Q C 2.334 178.337 176.000 0.005 0.000 0.978 111 Q CA 1.480 57.351 55.803 0.113 0.000 0.850 111 Q CB -1.148 27.612 28.738 0.037 0.000 0.908 111 Q HN 0.516 nan 8.270 nan 0.000 0.431 112 I N 0.819 121.372 120.570 -0.027 0.000 2.561 112 I HA -0.250 3.919 4.170 -0.002 0.000 0.263 112 I C 0.985 177.089 176.117 -0.022 0.000 1.171 112 I CA 1.868 63.145 61.300 -0.039 0.000 1.430 112 I CB -0.681 37.283 38.000 -0.060 0.000 1.105 112 I HN 0.658 nan 8.210 nan 0.000 0.453 113 G N -0.264 108.517 108.800 -0.032 0.000 2.204 113 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.244 113 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.244 113 G C 0.198 175.066 174.900 -0.052 0.000 1.062 113 G CA 0.073 45.131 45.100 -0.070 0.000 0.798 113 G HN 0.856 nan 8.290 nan 0.000 0.496 114 A N -0.728 122.094 122.820 0.003 0.000 2.325 114 A HA 0.888 5.207 4.320 -0.002 0.000 0.333 114 A C 0.952 178.514 177.584 -0.036 0.000 1.155 114 A CA 0.231 52.262 52.037 -0.010 0.000 0.814 114 A CB 1.119 20.135 19.000 0.027 0.000 1.206 114 A HN 0.529 nan 8.150 nan 0.000 0.482 115 R N 0.046 120.413 120.500 -0.223 0.000 2.237 115 R HA 0.078 4.417 4.340 -0.002 0.000 0.195 115 R C -0.378 175.684 176.300 -0.398 0.000 0.956 115 R CA 0.369 56.198 56.100 -0.451 0.000 1.029 115 R CB 0.059 29.966 30.300 -0.656 0.000 0.972 115 R HN 0.858 nan 8.270 nan 0.000 0.493 116 H N -0.140 118.970 119.070 0.065 0.000 2.529 116 H HA 0.369 4.923 4.556 -0.002 0.000 0.348 116 H C -0.618 174.741 175.328 0.052 0.000 1.152 116 H CA -0.614 55.480 56.048 0.076 0.000 1.202 116 H CB 1.867 31.538 29.762 -0.152 0.000 1.562 116 H HN 0.012 nan 8.280 nan 0.000 0.515 117 I N 3.521 124.250 120.570 0.265 0.000 2.468 117 I HA 0.170 4.339 4.170 -0.002 0.000 0.285 117 I C -0.675 175.580 176.117 0.230 0.000 1.039 117 I CA -0.658 60.750 61.300 0.179 0.000 1.074 117 I CB 1.536 39.616 38.000 0.133 0.000 1.228 117 I HN 0.213 nan 8.210 nan 0.000 0.436 118 I N 4.954 125.645 120.570 0.200 0.000 2.359 118 I HA 0.486 4.655 4.170 -0.002 0.000 0.294 118 I C 0.307 176.528 176.117 0.173 0.000 0.987 118 I CA 0.007 61.450 61.300 0.238 0.000 1.225 118 I CB 1.839 40.014 38.000 0.291 0.000 1.366 118 I HN 0.462 nan 8.210 nan 0.000 0.466 119 T N 3.553 118.184 114.554 0.129 0.000 2.933 119 T HA 0.609 4.958 4.350 -0.002 0.000 0.305 119 T C 0.240 174.961 174.700 0.035 0.000 1.092 119 T CA -0.620 61.542 62.100 0.103 0.000 1.008 119 T CB 1.196 70.126 68.868 0.104 0.000 1.102 119 T HN 0.720 nan 8.240 nan 0.000 0.469 120 G N 2.473 111.296 108.800 0.037 0.000 3.949 120 G HA2 0.384 4.343 3.960 -0.002 0.000 0.295 120 G HA3 0.384 4.343 3.960 -0.002 0.000 0.295 120 G C 0.484 175.364 174.900 -0.034 0.000 1.286 120 G CA -0.240 44.848 45.100 -0.019 0.000 1.171 120 G HN 0.933 nan 8.290 nan 0.000 0.586 121 V N -0.377 119.516 119.914 -0.035 0.000 2.071 121 V HA 0.298 4.417 4.120 -0.002 0.000 0.254 121 V C 1.081 177.125 176.094 -0.082 0.000 1.456 121 V CA -1.986 60.288 62.300 -0.042 0.000 1.383 121 V CB -1.429 30.384 31.823 -0.016 0.000 1.433 121 V HN 0.405 nan 8.190 nan 0.000 0.499 122 C N 3.467 122.713 119.300 -0.091 0.000 2.703 122 C HA 0.390 4.849 4.460 -0.002 0.000 0.411 122 C C 0.517 175.454 174.990 -0.088 0.000 1.290 122 C CA -0.043 58.901 59.018 -0.123 0.000 2.054 122 C CB 0.445 28.133 27.740 -0.086 0.000 2.732 122 C HN 1.027 nan 8.230 nan 0.000 0.650 123 E N 2.570 122.694 120.200 -0.127 0.000 3.108 123 E HA 0.130 4.479 4.350 -0.002 0.000 0.228 123 E C 0.914 177.542 176.600 0.046 0.000 1.176 123 E CA 0.148 56.523 56.400 -0.041 0.000 0.881 123 E CB 0.607 30.252 29.700 -0.091 0.000 1.354 123 E HN 0.955 nan 8.360 nan 0.000 0.400 124 T N -0.228 114.377 114.554 0.085 0.000 3.139 124 T HA -0.100 4.248 4.350 -0.002 0.000 0.267 124 T C 0.695 175.484 174.700 0.147 0.000 1.164 124 T CA 0.821 62.993 62.100 0.120 0.000 1.075 124 T CB -0.165 68.776 68.868 0.122 0.000 0.904 124 T HN 0.546 nan 8.240 nan 0.000 0.540 125 D N -0.586 119.915 120.400 0.170 0.000 2.921 125 D HA -0.232 4.406 4.640 -0.002 0.000 0.202 125 D C 0.551 176.980 176.300 0.216 0.000 1.082 125 D CA 1.147 55.252 54.000 0.176 0.000 1.014 125 D CB -1.753 39.151 40.800 0.173 0.000 1.120 125 D HN 0.588 nan 8.370 nan 0.000 0.416 126 F N 0.489 120.471 119.950 0.054 0.000 2.373 126 F HA -0.235 4.291 4.527 -0.002 0.000 0.300 126 F C 2.036 177.847 175.800 0.018 0.000 1.080 126 F CA 1.549 59.569 58.000 0.034 0.000 1.417 126 F CB 0.316 39.335 39.000 0.031 0.000 1.070 126 F HN 0.301 nan 8.300 nan 0.000 0.546 127 S N -2.062 113.760 115.700 0.203 0.000 7.306 127 S HA 0.293 4.761 4.470 -0.002 0.000 0.054 127 S C 0.464 175.102 174.600 0.064 0.000 1.536 127 S CA -0.229 58.017 58.200 0.075 0.000 0.924 127 S CB -0.616 62.573 63.200 -0.019 0.000 0.921 127 S HN 0.993 nan 8.310 nan 0.000 0.541 128 G N 1.324 110.149 108.800 0.041 0.000 2.782 128 G HA2 0.072 4.031 3.960 -0.002 0.000 0.228 128 G HA3 0.072 4.031 3.960 -0.002 0.000 0.228 128 G C -0.742 174.179 174.900 0.035 0.000 1.372 128 G CA -0.135 45.026 45.100 0.102 0.000 0.862 128 G HN 1.209 nan 8.290 nan 0.000 0.547 129 Y N 1.118 121.404 120.300 -0.023 0.000 2.326 129 Y HA 0.453 5.002 4.550 -0.002 0.000 0.324 129 Y C -0.133 175.728 175.900 -0.065 0.000 1.291 129 Y CA -1.180 56.898 58.100 -0.037 0.000 1.348 129 Y CB 0.622 39.055 38.460 -0.046 0.000 1.294 129 Y HN 0.350 nan 8.280 nan 0.000 0.525 130 P HA -0.129 nan 4.420 nan 0.000 0.219 130 P C 0.116 177.326 177.300 -0.149 0.000 1.150 130 P CA 1.606 64.691 63.100 -0.026 0.000 0.814 130 P CB 0.113 31.792 31.700 -0.036 0.000 0.787 131 D N -1.353 118.866 120.400 -0.300 0.000 2.323 131 D HA -0.007 4.632 4.640 -0.002 0.000 0.239 131 D C 0.427 176.513 176.300 -0.357 0.000 1.129 131 D CA -0.167 53.376 54.000 -0.762 0.000 0.865 131 D CB -1.287 39.011 40.800 -0.836 0.000 0.913 131 D HN 0.079 nan 8.370 nan 0.000 0.517 132 C N 0.457 119.700 119.300 -0.095 0.000 3.226 132 C HA 0.361 4.820 4.460 -0.002 0.000 0.258 132 C C 0.135 175.147 174.990 0.036 0.000 1.688 132 C CA -0.735 58.280 59.018 -0.004 0.000 1.774 132 C CB -1.079 26.660 27.740 -0.002 0.000 3.167 132 C HN 0.182 nan 8.230 nan 0.000 0.509 133 R N 0.783 121.333 120.500 0.083 0.000 2.532 133 R HA 0.329 4.667 4.340 -0.002 0.000 0.295 133 R C 0.633 176.995 176.300 0.103 0.000 0.968 133 R CA -0.446 55.705 56.100 0.085 0.000 0.916 133 R CB 1.186 31.550 30.300 0.107 0.000 1.124 133 R HN 0.074 nan 8.270 nan 0.000 0.463 134 D N 1.786 122.200 120.400 0.025 0.000 2.157 134 D HA -0.273 4.366 4.640 -0.002 0.000 0.191 134 D C 1.357 177.710 176.300 0.090 0.000 1.004 134 D CA 1.841 55.851 54.000 0.017 0.000 0.854 134 D CB 0.302 41.161 40.800 0.099 0.000 0.936 134 D HN 0.690 nan 8.370 nan 0.000 0.446 135 E N -1.514 118.765 120.200 0.131 0.000 2.097 135 E HA -0.211 4.138 4.350 -0.002 0.000 0.196 135 E C 1.878 178.547 176.600 0.114 0.000 1.000 135 E CA 0.997 57.469 56.400 0.120 0.000 0.804 135 E CB -0.245 29.532 29.700 0.129 0.000 0.740 135 E HN 0.421 nan 8.360 nan 0.000 0.454 136 F N 0.629 120.589 119.950 0.017 0.000 2.053 136 F HA -0.181 4.345 4.527 -0.002 0.000 0.292 136 F C 2.133 177.932 175.800 -0.002 0.000 1.125 136 F CA 1.166 59.169 58.000 0.006 0.000 1.193 136 F CB -0.710 38.288 39.000 -0.003 0.000 0.996 136 F HN -0.200 nan 8.300 nan 0.000 0.470 137 V N 0.778 120.615 119.914 -0.128 0.000 2.428 137 V HA -0.403 3.716 4.120 -0.002 0.000 0.255 137 V C 2.417 178.363 176.094 -0.247 0.000 1.080 137 V CA 2.456 64.614 62.300 -0.238 0.000 1.083 137 V CB -0.915 30.889 31.823 -0.033 0.000 0.665 137 V HN 0.307 nan 8.190 nan 0.000 0.461 138 K N -0.176 120.137 120.400 -0.146 0.000 1.973 138 K HA -0.125 4.194 4.320 -0.002 0.000 0.210 138 K C 2.589 179.109 176.600 -0.134 0.000 1.045 138 K CA 1.594 57.826 56.287 -0.092 0.000 0.937 138 K CB -0.623 31.866 32.500 -0.019 0.000 0.721 138 K HN 0.350 nan 8.250 nan 0.000 0.438 139 S N -0.041 115.568 115.700 -0.152 0.000 2.370 139 S HA -0.238 4.231 4.470 -0.002 0.000 0.226 139 S C 2.219 176.681 174.600 -0.230 0.000 1.033 139 S CA 1.624 59.738 58.200 -0.142 0.000 1.011 139 S CB -0.729 62.416 63.200 -0.092 0.000 0.852 139 S HN 0.545 nan 8.310 nan 0.000 0.457 140 C N 1.587 120.602 119.300 -0.475 0.000 2.398 140 C HA -0.109 4.350 4.460 -0.002 0.000 0.276 140 C C 2.595 177.436 174.990 -0.249 0.000 1.222 140 C CA 1.668 60.378 59.018 -0.513 0.000 1.746 140 C CB -2.219 24.942 27.740 -0.965 0.000 2.039 140 C HN 0.844 nan 8.230 nan 0.000 0.470 141 N N -0.536 118.045 118.700 -0.199 0.000 2.058 141 N HA -0.146 4.593 4.740 -0.002 0.000 0.191 141 N C 1.662 177.152 175.510 -0.034 0.000 1.037 141 N CA 1.855 54.854 53.050 -0.085 0.000 0.848 141 N CB -0.032 38.419 38.487 -0.061 0.000 1.021 141 N HN 0.390 nan 8.380 nan 0.000 0.422 142 V N 0.591 120.479 119.914 -0.044 0.000 2.380 142 V HA -0.253 3.866 4.120 -0.002 0.000 0.251 142 V C 2.208 178.297 176.094 -0.007 0.000 1.063 142 V CA 1.944 64.236 62.300 -0.012 0.000 1.055 142 V CB -0.849 30.963 31.823 -0.018 0.000 0.657 142 V HN 0.473 nan 8.190 nan 0.000 0.455 143 T N 0.551 115.082 114.554 -0.038 0.000 2.668 143 T HA -0.162 4.186 4.350 -0.002 0.000 0.262 143 T C 1.999 176.692 174.700 -0.011 0.000 1.045 143 T CA 1.952 64.036 62.100 -0.026 0.000 1.152 143 T CB -0.361 68.480 68.868 -0.046 0.000 0.864 143 T HN 0.508 nan 8.240 nan 0.000 0.419 144 V N 1.585 121.481 119.914 -0.031 0.000 2.380 144 V HA -0.223 3.896 4.120 -0.002 0.000 0.251 144 V C 2.050 178.184 176.094 0.067 0.000 1.063 144 V CA 1.992 64.270 62.300 -0.038 0.000 1.055 144 V CB -1.035 30.707 31.823 -0.136 0.000 0.657 144 V HN 0.267 nan 8.190 nan 0.000 0.455 145 N N 0.889 119.667 118.700 0.130 0.000 2.120 145 N HA -0.040 4.699 4.740 -0.002 0.000 0.188 145 N C 1.668 177.260 175.510 0.138 0.000 1.024 145 N CA 1.995 55.174 53.050 0.215 0.000 0.852 145 N CB -0.588 37.985 38.487 0.145 0.000 1.003 145 N HN 0.545 nan 8.380 nan 0.000 0.424 146 L N -0.295 120.973 121.223 0.075 0.000 2.291 146 L HA 0.056 4.395 4.340 -0.002 0.000 0.214 146 L C 1.934 178.831 176.870 0.046 0.000 1.120 146 L CA 0.555 55.426 54.840 0.052 0.000 0.799 146 L CB -0.240 41.836 42.059 0.029 0.000 0.925 146 L HN 0.136 nan 8.230 nan 0.000 0.446 147 A N -0.248 122.596 122.820 0.041 0.000 2.167 147 A HA 0.004 4.323 4.320 -0.002 0.000 0.214 147 A C 1.787 179.376 177.584 0.007 0.000 1.151 147 A CA 0.842 52.885 52.037 0.009 0.000 0.735 147 A CB 0.003 18.991 19.000 -0.019 0.000 0.802 147 A HN 0.449 nan 8.150 nan 0.000 0.467 148 M N -1.851 117.803 119.600 0.091 0.000 2.313 148 M HA 0.243 4.722 4.480 -0.002 0.000 0.400 148 M C -0.677 175.779 176.300 0.261 0.000 0.989 148 M CA 0.004 55.385 55.300 0.135 0.000 0.977 148 M CB -0.270 32.444 32.600 0.189 0.000 1.808 148 M HN 0.289 nan 8.290 nan 0.000 0.613 149 E N 2.988 123.293 120.200 0.175 0.000 2.273 149 E HA -0.141 4.208 4.350 -0.002 0.000 0.177 149 E C -0.805 175.856 176.600 0.101 0.000 1.511 149 E CA 0.736 57.209 56.400 0.122 0.000 0.675 149 E CB -0.768 28.986 29.700 0.091 0.000 1.094 149 E HN 0.363 nan 8.360 nan 0.000 0.348 150 K N -0.053 120.387 120.400 0.067 0.000 2.546 150 K HA 0.324 4.643 4.320 -0.002 0.000 0.264 150 K C -2.770 173.687 176.600 -0.239 0.000 0.937 150 K CA -2.088 54.073 56.287 -0.209 0.000 0.833 150 K CB 1.776 33.948 32.500 -0.546 0.000 1.378 150 K HN -0.194 nan 8.250 nan 0.000 0.432 151 P HA 0.246 nan 4.420 nan 0.000 0.218 151 P C -0.566 176.611 177.300 -0.204 0.000 1.793 151 P CA -0.295 62.703 63.100 -0.170 0.000 0.941 151 P CB -0.512 31.111 31.700 -0.129 0.000 1.919 152 F N 0.192 120.126 119.950 -0.027 0.000 2.539 152 F HA 0.121 4.647 4.527 -0.002 0.000 0.340 152 F C 1.139 176.927 175.800 -0.021 0.000 1.185 152 F CA 0.367 58.343 58.000 -0.040 0.000 1.333 152 F CB 0.515 39.507 39.000 -0.013 0.000 1.152 152 F HN -0.144 nan 8.300 nan 0.000 0.602 153 V N 4.214 124.249 119.914 0.201 0.000 2.462 153 V HA 0.282 4.400 4.120 -0.002 0.000 0.288 153 V C -0.200 175.887 176.094 -0.011 0.000 1.020 153 V CA -0.735 61.620 62.300 0.091 0.000 0.857 153 V CB 1.208 33.175 31.823 0.240 0.000 1.013 153 V HN 0.483 nan 8.190 nan 0.000 0.431 154 I N 4.946 125.474 120.570 -0.070 0.000 2.416 154 I HA 0.380 4.549 4.170 -0.002 0.000 0.288 154 I C -0.020 176.000 176.117 -0.163 0.000 1.051 154 I CA -0.183 61.092 61.300 -0.041 0.000 1.375 154 I CB 0.488 38.473 38.000 -0.025 0.000 1.407 154 I HN 0.552 nan 8.210 nan 0.000 0.516 155 H N 4.337 123.483 119.070 0.127 0.000 2.489 155 H HA 0.315 4.870 4.556 -0.002 0.000 0.343 155 H C -0.180 175.124 175.328 -0.041 0.000 1.086 155 H CA -0.484 55.613 56.048 0.081 0.000 1.198 155 H CB 2.034 31.929 29.762 0.221 0.000 1.490 155 H HN 0.544 nan 8.280 nan 0.000 0.504 156 T N 0.308 114.841 114.554 -0.036 0.000 3.466 156 T HA 0.139 4.488 4.350 -0.002 0.000 0.297 156 T C -1.787 172.744 174.700 -0.282 0.000 1.640 156 T CA -1.572 60.435 62.100 -0.153 0.000 1.631 156 T CB 0.882 69.638 68.868 -0.186 0.000 0.928 156 T HN 0.319 nan 8.240 nan 0.000 0.688 157 P HA -0.161 nan 4.420 nan 0.000 0.216 157 P C 1.359 178.444 177.300 -0.359 0.000 1.154 157 P CA 1.099 63.865 63.100 -0.557 0.000 0.865 157 P CB 0.121 31.162 31.700 -1.098 0.000 0.789 158 L N -2.077 118.967 121.223 -0.299 0.000 2.650 158 L HA 0.024 4.363 4.340 -0.002 0.000 0.235 158 L C 2.598 179.326 176.870 -0.237 0.000 1.149 158 L CA 0.025 54.735 54.840 -0.216 0.000 0.887 158 L CB -0.840 41.117 42.059 -0.170 0.000 1.021 158 L HN -0.046 nan 8.230 nan 0.000 0.441 159 M N 0.495 119.869 119.600 -0.377 0.000 2.065 159 M HA -0.206 4.273 4.480 -0.002 0.000 0.259 159 M C 1.310 177.248 176.300 -0.604 0.000 1.069 159 M CA 2.178 57.095 55.300 -0.637 0.000 1.110 159 M CB -0.416 31.566 32.600 -1.030 0.000 1.328 159 M HN 0.239 nan 8.290 nan 0.000 0.405 160 W N 0.118 121.397 121.300 -0.036 0.000 3.239 160 W HA 0.390 5.049 4.660 -0.002 0.000 0.368 160 W C -0.341 176.160 176.519 -0.031 0.000 1.154 160 W CA -0.882 56.447 57.345 -0.027 0.000 1.860 160 W CB -0.103 29.343 29.460 -0.022 0.000 1.094 160 W HN 0.050 nan 8.180 nan 0.000 0.643 161 L N 1.223 122.498 121.223 0.087 0.000 2.335 161 L HA 0.477 4.816 4.340 -0.002 0.000 0.268 161 L C 0.097 176.981 176.870 0.023 0.000 1.016 161 L CA -1.152 53.716 54.840 0.047 0.000 0.805 161 L CB 1.010 43.062 42.059 -0.011 0.000 1.311 161 L HN -0.081 nan 8.230 nan 0.000 0.456 162 N N -1.390 117.323 118.700 0.021 0.000 2.653 162 N HA 0.253 4.992 4.740 -0.002 0.000 0.294 162 N C 0.012 175.524 175.510 0.004 0.000 1.305 162 N CA -0.927 52.137 53.050 0.023 0.000 0.827 162 N CB 0.714 39.228 38.487 0.046 0.000 1.415 162 N HN 0.264 nan 8.380 nan 0.000 0.546 163 K N -0.581 119.834 120.400 0.025 0.000 2.281 163 K HA 0.046 4.365 4.320 -0.002 0.000 0.203 163 K C 1.354 178.020 176.600 0.110 0.000 1.046 163 K CA 1.618 57.915 56.287 0.016 0.000 0.938 163 K CB -0.785 31.768 32.500 0.089 0.000 0.737 163 K HN 0.639 nan 8.250 nan 0.000 0.458 164 A N 0.181 123.094 122.820 0.154 0.000 1.935 164 A HA -0.009 4.310 4.320 -0.002 0.000 0.214 164 A C 1.578 179.233 177.584 0.119 0.000 1.178 164 A CA 1.038 53.216 52.037 0.234 0.000 0.640 164 A CB -0.189 18.934 19.000 0.205 0.000 0.825 164 A HN 0.430 nan 8.150 nan 0.000 0.447 165 E N -0.499 119.730 120.200 0.049 0.000 2.478 165 E HA -0.006 4.343 4.350 -0.002 0.000 0.194 165 E C 1.331 177.888 176.600 -0.073 0.000 1.045 165 E CA 0.831 57.231 56.400 0.000 0.000 0.868 165 E CB 0.001 29.718 29.700 0.028 0.000 0.885 165 E HN 0.521 nan 8.360 nan 0.000 0.505 166 T N -0.170 114.313 114.554 -0.118 0.000 2.978 166 T HA -0.077 4.272 4.350 -0.002 0.000 0.262 166 T C 1.213 175.738 174.700 -0.292 0.000 1.063 166 T CA 0.602 62.564 62.100 -0.230 0.000 1.140 166 T CB -0.131 68.540 68.868 -0.329 0.000 0.886 166 T HN 0.338 nan 8.240 nan 0.000 0.470 167 W N 1.555 122.732 121.300 -0.205 0.000 2.443 167 W HA 0.070 4.728 4.660 -0.002 0.000 0.296 167 W C 2.517 178.654 176.519 -0.636 0.000 1.202 167 W CA 0.251 57.403 57.345 -0.321 0.000 1.312 167 W CB 0.011 29.314 29.460 -0.261 0.000 1.120 167 W HN 0.058 nan 8.180 nan 0.000 0.536 168 K N 0.734 120.744 120.400 -0.649 0.000 2.211 168 K HA -0.207 4.112 4.320 -0.002 0.000 0.204 168 K C 1.768 178.303 176.600 -0.109 0.000 1.047 168 K CA 1.312 57.279 56.287 -0.533 0.000 0.935 168 K CB -0.623 31.778 32.500 -0.164 0.000 0.728 168 K HN 0.107 nan 8.250 nan 0.000 0.452 169 L N -0.061 121.117 121.223 -0.076 0.000 2.131 169 L HA 0.182 4.521 4.340 -0.002 0.000 0.206 169 L C 2.053 178.954 176.870 0.051 0.000 1.087 169 L CA 1.846 56.690 54.840 0.006 0.000 0.767 169 L CB -0.842 41.206 42.059 -0.020 0.000 0.917 169 L HN 0.204 nan 8.230 nan 0.000 0.441 170 A N -0.919 121.927 122.820 0.043 0.000 1.969 170 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 170 A C 2.028 179.710 177.584 0.163 0.000 1.169 170 A CA 1.784 53.891 52.037 0.117 0.000 0.635 170 A CB -0.802 18.300 19.000 0.170 0.000 0.810 170 A HN 0.572 nan 8.150 nan 0.000 0.445 171 D N -0.873 119.622 120.400 0.158 0.000 2.103 171 D HA -0.140 4.499 4.640 -0.002 0.000 0.199 171 D C 1.878 178.270 176.300 0.154 0.000 0.978 171 D CA 1.395 55.513 54.000 0.197 0.000 0.829 171 D CB -0.106 40.867 40.800 0.288 0.000 0.981 171 D HN 0.400 nan 8.370 nan 0.000 0.464 172 E N -0.543 119.733 120.200 0.126 0.000 2.065 172 E HA -0.201 4.148 4.350 -0.002 0.000 0.201 172 E C 1.945 178.605 176.600 0.100 0.000 1.016 172 E CA 1.236 57.703 56.400 0.111 0.000 0.818 172 E CB -0.311 29.450 29.700 0.100 0.000 0.749 172 E HN 0.251 nan 8.360 nan 0.000 0.453 173 L N -1.418 119.869 121.223 0.105 0.000 2.141 173 L HA 0.106 4.445 4.340 -0.002 0.000 0.209 173 L C 1.997 178.919 176.870 0.087 0.000 1.094 173 L CA 1.704 56.598 54.840 0.090 0.000 0.763 173 L CB -0.367 41.756 42.059 0.106 0.000 0.908 173 L HN 0.473 nan 8.230 nan 0.000 0.437 174 G N -2.212 106.656 108.800 0.112 0.000 2.201 174 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.212 174 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.212 174 G C 0.854 175.837 174.900 0.139 0.000 0.994 174 G CA 0.185 45.352 45.100 0.111 0.000 0.644 174 G HN 0.525 nan 8.290 nan 0.000 0.508 175 A N 0.146 123.070 122.820 0.174 0.000 2.532 175 A HA 0.659 4.978 4.320 -0.002 0.000 0.273 175 A C 1.831 179.570 177.584 0.259 0.000 1.342 175 A CA 0.935 53.124 52.037 0.253 0.000 0.929 175 A CB -0.136 19.068 19.000 0.340 0.000 1.051 175 A HN 1.160 nan 8.150 nan 0.000 0.521 176 L N -0.525 120.839 121.223 0.234 0.000 2.261 176 L HA -0.149 4.190 4.340 -0.002 0.000 0.216 176 L C 1.120 178.140 176.870 0.250 0.000 1.114 176 L CA 2.297 57.307 54.840 0.283 0.000 0.777 176 L CB -0.312 41.914 42.059 0.278 0.000 0.910 176 L HN 0.398 nan 8.230 nan 0.000 0.440 177 D N -1.492 119.034 120.400 0.210 0.000 2.197 177 D HA -0.126 4.513 4.640 -0.002 0.000 0.212 177 D C 1.840 178.261 176.300 0.202 0.000 0.963 177 D CA 1.004 55.105 54.000 0.169 0.000 0.864 177 D CB -0.532 40.358 40.800 0.149 0.000 1.009 177 D HN 0.306 nan 8.370 nan 0.000 0.479 178 F N 1.752 121.755 119.950 0.089 0.000 2.202 178 F HA -0.172 4.354 4.527 -0.001 0.000 0.301 178 F C 1.817 177.677 175.800 0.099 0.000 1.082 178 F CA 0.878 58.925 58.000 0.078 0.000 1.313 178 F CB -0.236 38.801 39.000 0.062 0.000 1.024 178 F HN -0.208 nan 8.300 nan 0.000 0.495 179 V N 0.540 120.428 119.914 -0.045 0.000 2.256 179 V HA -0.237 3.881 4.120 -0.002 0.000 0.240 179 V C 2.432 178.554 176.094 0.046 0.000 1.036 179 V CA 1.990 64.231 62.300 -0.099 0.000 1.008 179 V CB -0.776 31.084 31.823 0.062 0.000 0.648 179 V HN 0.228 nan 8.190 nan 0.000 0.453 180 K N 0.407 120.955 120.400 0.247 0.000 2.366 180 K HA -0.187 4.132 4.320 -0.002 0.000 0.202 180 K C 0.554 177.174 176.600 0.033 0.000 1.045 180 K CA 1.531 57.932 56.287 0.191 0.000 0.934 180 K CB -0.043 32.398 32.500 -0.097 0.000 0.746 180 K HN 0.484 nan 8.250 nan 0.000 0.470 181 N N 0.315 119.018 118.700 0.006 0.000 2.451 181 N HA 0.080 4.819 4.740 -0.002 0.000 0.271 181 N C -0.952 174.542 175.510 -0.026 0.000 1.410 181 N CA -0.022 53.024 53.050 -0.006 0.000 0.884 181 N CB 1.106 39.604 38.487 0.019 0.000 1.332 181 N HN 0.179 nan 8.380 nan 0.000 0.498 182 N N -0.801 117.840 118.700 -0.097 0.000 1.899 182 N HA -0.026 4.712 4.740 -0.002 0.000 0.223 182 N C -0.844 174.591 175.510 -0.126 0.000 1.411 182 N CA -0.001 52.976 53.050 -0.122 0.000 0.737 182 N CB 0.925 39.252 38.487 -0.266 0.000 1.100 182 N HN 0.062 nan 8.380 nan 0.000 0.527 183 T N -0.741 113.752 114.554 -0.103 0.000 2.779 183 T HA 0.588 4.937 4.350 -0.002 0.000 0.280 183 T C -0.570 174.099 174.700 -0.050 0.000 0.987 183 T CA -0.767 61.289 62.100 -0.074 0.000 0.966 183 T CB 1.773 70.593 68.868 -0.081 0.000 0.933 183 T HN -0.001 nan 8.240 nan 0.000 0.442 184 L N 4.326 125.514 121.223 -0.058 0.000 2.257 184 L HA 0.605 4.944 4.340 -0.002 0.000 0.290 184 L C 0.989 177.810 176.870 -0.081 0.000 1.044 184 L CA 0.447 55.253 54.840 -0.057 0.000 0.810 184 L CB 1.151 43.178 42.059 -0.053 0.000 1.193 184 L HN 1.064 nan 8.230 nan 0.000 0.425 185 T N 0.093 114.594 114.554 -0.089 0.000 3.009 185 T HA 0.080 4.429 4.350 -0.002 0.000 0.267 185 T C 0.664 175.233 174.700 -0.218 0.000 0.942 185 T CA 0.140 62.149 62.100 -0.152 0.000 0.883 185 T CB -0.680 68.116 68.868 -0.120 0.000 1.192 185 T HN 0.592 nan 8.240 nan 0.000 0.524 186 C N 3.461 122.691 119.300 -0.115 0.000 2.651 186 C HA 0.351 4.809 4.460 -0.002 0.000 0.410 186 C C 0.816 175.786 174.990 -0.034 0.000 1.372 186 C CA -0.507 58.469 59.018 -0.070 0.000 1.707 186 C CB -1.935 25.802 27.740 -0.006 0.000 2.501 186 C HN 0.575 nan 8.230 nan 0.000 0.598 187 Y N 6.573 126.890 120.300 0.029 0.000 2.715 187 Y HA 0.073 4.622 4.550 -0.002 0.000 0.368 187 Y C 1.490 177.402 175.900 0.020 0.000 1.125 187 Y CA 0.570 58.685 58.100 0.025 0.000 1.447 187 Y CB -0.768 37.710 38.460 0.029 0.000 1.438 187 Y HN 0.742 nan 8.280 nan 0.000 0.472 188 N N -2.233 116.548 118.700 0.136 0.000 3.132 188 N HA 0.213 4.952 4.740 -0.002 0.000 0.292 188 N C 1.479 177.022 175.510 0.056 0.000 0.904 188 N CA 0.882 53.985 53.050 0.088 0.000 1.334 188 N CB 0.519 39.049 38.487 0.070 0.000 1.159 188 N HN 0.203 nan 8.380 nan 0.000 1.241 189 G N 0.380 109.203 108.800 0.038 0.000 4.378 189 G HA2 0.156 4.115 3.960 -0.002 0.000 0.191 189 G HA3 0.156 4.115 3.960 -0.002 0.000 0.191 189 G C -0.258 174.651 174.900 0.014 0.000 0.748 189 G CA -0.356 44.758 45.100 0.023 0.000 0.826 189 G HN 0.102 nan 8.290 nan 0.000 0.464 190 I N 4.791 125.371 120.570 0.015 0.000 2.576 190 I HA 0.107 4.275 4.170 -0.002 0.000 0.288 190 I C 0.864 176.981 176.117 0.002 0.000 1.126 190 I CA -0.435 60.871 61.300 0.010 0.000 1.362 190 I CB 0.202 38.210 38.000 0.013 0.000 1.419 190 I HN 0.016 nan 8.210 nan 0.000 0.533 191 I N 5.049 125.619 120.570 -0.001 0.000 3.576 191 I HA 0.004 4.173 4.170 -0.002 0.000 0.231 191 I C 1.656 177.769 176.117 -0.007 0.000 1.331 191 I CA 0.512 61.807 61.300 -0.008 0.000 1.063 191 I CB -0.884 37.112 38.000 -0.005 0.000 1.517 191 I HN 0.840 nan 8.210 nan 0.000 0.817 192 A N 1.981 124.795 122.820 -0.010 0.000 5.273 192 A HA -0.361 3.958 4.320 -0.002 0.000 0.350 192 A C 1.429 179.015 177.584 0.004 0.000 1.652 192 A CA 2.250 54.286 52.037 -0.003 0.000 0.709 192 A CB -2.066 16.927 19.000 -0.012 0.000 1.486 192 A HN 0.768 nan 8.150 nan 0.000 0.411 193 D N 1.553 121.945 120.400 -0.014 0.000 2.384 193 D HA 0.362 5.001 4.640 -0.002 0.000 0.222 193 D C 1.512 177.818 176.300 0.009 0.000 0.976 193 D CA 2.294 56.287 54.000 -0.013 0.000 0.915 193 D CB -0.740 40.041 40.800 -0.032 0.000 0.896 193 D HN 1.567 nan 8.370 nan 0.000 0.523 194 G N 0.548 109.352 108.800 0.007 0.000 2.581 194 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.289 194 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.289 194 G C 1.431 176.342 174.900 0.018 0.000 1.303 194 G CA 0.794 45.901 45.100 0.011 0.000 0.931 194 G HN 0.585 nan 8.290 nan 0.000 0.555 195 C N -0.838 118.477 119.300 0.025 0.000 2.634 195 C HA 0.581 5.040 4.460 -0.002 0.000 0.268 195 C C 2.704 177.708 174.990 0.023 0.000 1.322 195 C CA 0.952 59.985 59.018 0.025 0.000 1.737 195 C CB -0.896 26.863 27.740 0.031 0.000 1.976 195 C HN 2.829 nan 8.230 nan 0.000 0.547 196 G N 1.159 109.980 108.800 0.035 0.000 2.216 196 G HA2 -0.394 3.564 3.960 -0.002 0.000 0.269 196 G HA3 -0.394 3.564 3.960 -0.002 0.000 0.269 196 G C 0.746 175.636 174.900 -0.016 0.000 0.981 196 G CA 1.116 46.238 45.100 0.036 0.000 0.658 196 G HN 0.789 nan 8.290 nan 0.000 0.539 197 E N -0.409 119.788 120.200 -0.004 0.000 2.481 197 E HA 0.320 4.669 4.350 -0.002 0.000 0.198 197 E C 1.258 177.865 176.600 0.012 0.000 1.027 197 E CA 0.308 56.690 56.400 -0.030 0.000 0.900 197 E CB -0.091 29.601 29.700 -0.012 0.000 0.993 197 E HN 0.804 nan 8.360 nan 0.000 0.482 198 C N -2.429 116.916 119.300 0.076 0.000 2.667 198 C HA 0.600 5.059 4.460 -0.002 0.000 0.323 198 C C -1.511 173.621 174.990 0.237 0.000 1.214 198 C CA -2.037 57.080 59.018 0.165 0.000 1.721 198 C CB 1.423 29.314 27.740 0.252 0.000 2.275 198 C HN -0.025 nan 8.230 nan 0.000 0.491 199 P HA -0.162 nan 4.420 nan 0.000 0.216 199 P C 1.794 179.275 177.300 0.303 0.000 1.157 199 P CA 3.328 66.624 63.100 0.328 0.000 0.880 199 P CB -0.081 31.811 31.700 0.320 0.000 0.791 200 A N -1.024 121.959 122.820 0.272 0.000 1.849 200 A HA -0.292 4.027 4.320 -0.002 0.000 0.217 200 A C 2.440 180.037 177.584 0.022 0.000 1.202 200 A CA 2.277 54.263 52.037 -0.087 0.000 0.629 200 A CB -1.724 16.878 19.000 -0.664 0.000 0.834 200 A HN 0.261 nan 8.150 nan 0.000 0.447 201 C N -1.827 117.510 119.300 0.060 0.000 2.448 201 C HA 0.006 4.465 4.460 -0.002 0.000 0.280 201 C C 2.451 177.558 174.990 0.193 0.000 1.398 201 C CA 0.825 59.906 59.018 0.103 0.000 1.774 201 C CB -1.784 26.002 27.740 0.076 0.000 1.888 201 C HN 0.756 nan 8.230 nan 0.000 0.519 202 H N -0.170 118.953 119.070 0.087 0.000 2.491 202 H HA -0.125 4.430 4.556 -0.002 0.000 0.290 202 H C 2.049 177.440 175.328 0.106 0.000 1.050 202 H CA 1.086 57.190 56.048 0.093 0.000 1.309 202 H CB 0.195 30.011 29.762 0.090 0.000 1.392 202 H HN 0.420 nan 8.280 nan 0.000 0.554 203 L N 0.318 121.642 121.223 0.169 0.000 2.253 203 L HA 0.070 4.408 4.340 -0.002 0.000 0.205 203 L C 2.404 179.372 176.870 0.163 0.000 1.078 203 L CA 1.058 55.964 54.840 0.109 0.000 0.805 203 L CB -0.480 41.636 42.059 0.094 0.000 0.963 203 L HN -0.013 nan 8.230 nan 0.000 0.459 204 R N -0.121 120.488 120.500 0.182 0.000 2.070 204 R HA -0.147 4.192 4.340 -0.002 0.000 0.233 204 R C 2.362 178.877 176.300 0.358 0.000 1.137 204 R CA 1.883 58.145 56.100 0.269 0.000 0.945 204 R CB -0.295 30.127 30.300 0.203 0.000 0.845 204 R HN 0.689 nan 8.270 nan 0.000 0.430 205 S N 0.836 116.694 115.700 0.264 0.000 2.351 205 S HA -0.175 4.293 4.470 -0.002 0.000 0.220 205 S C 1.856 176.606 174.600 0.251 0.000 1.035 205 S CA 1.252 59.608 58.200 0.260 0.000 1.031 205 S CB -0.427 62.902 63.200 0.215 0.000 0.928 205 S HN 0.339 nan 8.310 nan 0.000 0.433 206 K N 1.437 121.953 120.400 0.193 0.000 2.044 206 K HA -0.074 4.244 4.320 -0.002 0.000 0.210 206 K C 2.493 179.196 176.600 0.171 0.000 1.049 206 K CA 1.345 57.713 56.287 0.136 0.000 0.927 206 K CB -0.994 31.545 32.500 0.066 0.000 0.713 206 K HN 0.549 nan 8.250 nan 0.000 0.443 207 G N 0.602 109.546 108.800 0.240 0.000 2.446 207 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.217 207 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.217 207 G C 1.409 176.567 174.900 0.429 0.000 1.168 207 G CA 0.935 46.227 45.100 0.319 0.000 0.771 207 G HN 0.322 nan 8.290 nan 0.000 0.551 208 Y N 1.717 122.187 120.300 0.283 0.000 2.207 208 Y HA -0.142 4.406 4.550 -0.002 0.000 0.287 208 Y C 2.648 178.524 175.900 -0.041 0.000 1.156 208 Y CA 2.020 60.040 58.100 -0.133 0.000 1.182 208 Y CB -0.268 37.982 38.460 -0.351 0.000 0.979 208 Y HN 0.326 nan 8.280 nan 0.000 0.521 209 E N 0.623 120.748 120.200 -0.125 0.000 2.072 209 E HA -0.169 4.180 4.350 -0.002 0.000 0.190 209 E C 1.905 178.436 176.600 -0.115 0.000 0.982 209 E CA 1.900 58.176 56.400 -0.207 0.000 0.803 209 E CB -0.315 29.353 29.700 -0.053 0.000 0.755 209 E HN 0.658 nan 8.360 nan 0.000 0.453 210 E N -0.943 119.268 120.200 0.017 0.000 2.209 210 E HA -0.224 4.125 4.350 -0.002 0.000 0.196 210 E C 1.675 178.328 176.600 0.089 0.000 0.993 210 E CA 1.095 57.529 56.400 0.056 0.000 0.819 210 E CB -0.317 29.446 29.700 0.106 0.000 0.745 210 E HN 0.358 nan 8.360 nan 0.000 0.477 211 Y N 1.131 121.406 120.300 -0.043 0.000 2.243 211 Y HA -0.136 4.413 4.550 -0.002 0.000 0.293 211 Y C 2.053 177.880 175.900 -0.123 0.000 1.124 211 Y CA 1.078 59.161 58.100 -0.029 0.000 1.159 211 Y CB -0.101 38.382 38.460 0.038 0.000 1.008 211 Y HN -0.079 nan 8.280 nan 0.000 0.527 212 M N 0.360 119.736 119.600 -0.372 0.000 2.088 212 M HA -0.178 4.301 4.480 -0.002 0.000 0.256 212 M C 2.176 178.294 176.300 -0.303 0.000 1.071 212 M CA 2.085 57.116 55.300 -0.449 0.000 1.097 212 M CB -1.957 30.380 32.600 -0.439 0.000 1.315 212 M HN 0.292 nan 8.290 nan 0.000 0.406 213 V N -3.029 116.771 119.914 -0.191 0.000 3.440 213 V HA -0.122 3.997 4.120 -0.002 0.000 0.274 213 V C 1.453 177.480 176.094 -0.112 0.000 1.207 213 V CA 1.049 63.275 62.300 -0.123 0.000 1.183 213 V CB -1.044 30.738 31.823 -0.069 0.000 0.837 213 V HN 0.356 nan 8.190 nan 0.000 0.532 214 M N -1.082 118.416 119.600 -0.170 0.000 2.249 214 M HA 0.369 4.847 4.480 -0.002 0.000 0.318 214 M C 0.886 177.057 176.300 -0.215 0.000 0.930 214 M CA -0.056 55.165 55.300 -0.131 0.000 1.080 214 M CB 0.476 33.059 32.600 -0.028 0.000 1.797 214 M HN 0.176 nan 8.290 nan 0.000 0.619 215 K N 0.000 120.169 120.400 -0.386 0.000 2.780 215 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 215 K CA 0.000 56.056 56.287 -0.386 0.000 0.838 215 K CB 0.000 32.258 32.500 -0.403 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543