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 3b7d_1_H DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.615 176.600 0.025 0.000 0.988 4 K CA 0.000 56.295 56.287 0.013 0.000 0.838 4 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 5 T N 2.334 116.908 114.554 0.034 0.000 2.817 5 T HA 0.269 4.621 4.350 0.003 0.000 0.295 5 T C 0.665 175.389 174.700 0.039 0.000 0.958 5 T CA -0.148 61.989 62.100 0.061 0.000 1.157 5 T CB 0.533 69.431 68.868 0.050 0.000 0.898 5 T HN 0.501 nan 8.240 nan 0.000 0.536 6 V N 5.468 125.411 119.914 0.049 0.000 2.479 6 V HA 0.060 4.182 4.120 0.003 0.000 0.281 6 V C 0.580 176.686 176.094 0.020 0.000 1.031 6 V CA -0.407 61.852 62.300 -0.067 0.000 1.038 6 V CB 0.797 32.395 31.823 -0.374 0.000 0.981 6 V HN 0.655 nan 8.190 nan 0.000 0.478 7 V N 6.920 126.822 119.914 -0.021 0.000 2.427 7 V HA 0.162 4.284 4.120 0.003 0.000 0.268 7 V C 0.188 176.277 176.094 -0.008 0.000 1.046 7 V CA -0.199 62.104 62.300 0.004 0.000 0.970 7 V CB 1.220 33.035 31.823 -0.013 0.000 1.001 7 V HN 0.610 nan 8.190 nan 0.000 0.476 8 V N 4.526 124.463 119.914 0.039 0.000 2.350 8 V HA 0.298 4.420 4.120 0.003 0.000 0.276 8 V C 0.507 176.587 176.094 -0.023 0.000 1.028 8 V CA -0.218 62.090 62.300 0.014 0.000 0.860 8 V CB 1.577 33.447 31.823 0.078 0.000 0.990 8 V HN 0.898 nan 8.190 nan 0.000 0.453 9 T N 4.002 118.524 114.554 -0.052 0.000 2.845 9 T HA 0.560 4.912 4.350 0.003 0.000 0.288 9 T C -0.151 174.493 174.700 -0.094 0.000 0.980 9 T CA 0.146 62.203 62.100 -0.072 0.000 1.071 9 T CB 1.125 69.953 68.868 -0.067 0.000 0.941 9 T HN 0.920 nan 8.240 nan 0.000 0.487 10 T N 3.585 118.062 114.554 -0.130 0.000 2.754 10 T HA 0.679 5.031 4.350 0.003 0.000 0.296 10 T C -1.647 172.935 174.700 -0.196 0.000 1.205 10 T CA -0.696 61.311 62.100 -0.156 0.000 1.009 10 T CB 1.198 69.967 68.868 -0.166 0.000 1.368 10 T HN 0.664 nan 8.240 nan 0.000 0.509 11 I N 1.572 122.010 120.570 -0.220 0.000 2.647 11 I HA 0.533 4.705 4.170 0.003 0.000 0.295 11 I C -0.941 175.061 176.117 -0.191 0.000 1.078 11 I CA -1.277 59.869 61.300 -0.256 0.000 1.048 11 I CB 1.665 39.395 38.000 -0.449 0.000 1.239 11 I HN 0.583 nan 8.210 nan 0.000 0.421 12 L N 6.261 127.393 121.223 -0.151 0.000 2.536 12 L HA 0.232 4.573 4.340 0.003 0.000 0.282 12 L C -0.603 176.233 176.870 -0.057 0.000 1.174 12 L CA 0.394 55.182 54.840 -0.087 0.000 0.989 12 L CB -0.326 41.701 42.059 -0.053 0.000 1.311 12 L HN 0.500 nan 8.230 nan 0.000 0.455 13 E N 1.776 121.960 120.200 -0.028 0.000 2.274 13 E HA 0.297 4.649 4.350 0.003 0.000 0.269 13 E C -1.002 175.635 176.600 0.063 0.000 0.891 13 E CA -0.408 56.019 56.400 0.045 0.000 0.784 13 E CB 1.504 31.245 29.700 0.070 0.000 1.225 13 E HN 0.299 nan 8.360 nan 0.000 0.412 14 S N 5.494 121.174 115.700 -0.034 0.000 2.565 14 S HA 0.281 4.753 4.470 0.003 0.000 0.276 14 S C -1.935 172.222 174.600 -0.738 0.000 1.326 14 S CA -0.935 57.099 58.200 -0.277 0.000 1.045 14 S CB 0.967 64.095 63.200 -0.120 0.000 0.918 14 S HN 0.509 nan 8.310 nan 0.000 0.505 15 P HA 0.221 nan 4.420 nan 0.000 0.254 15 P C -0.174 176.640 177.300 -0.810 0.000 1.620 15 P CA -0.088 62.423 63.100 -0.982 0.000 1.050 15 P CB -0.128 30.889 31.700 -1.139 0.000 1.539 16 Y N -0.179 119.878 120.300 -0.405 0.000 2.176 16 Y HA 0.021 4.573 4.550 0.004 0.000 0.291 16 Y C 1.358 177.097 175.900 -0.268 0.000 1.122 16 Y CA 0.884 58.844 58.100 -0.233 0.000 1.128 16 Y CB -0.231 38.169 38.460 -0.101 0.000 1.005 16 Y HN -0.259 nan 8.280 nan 0.000 0.509 17 V N 1.407 121.285 119.914 -0.061 0.000 2.569 17 V HA 0.385 4.507 4.120 0.003 0.000 0.301 17 V C -0.605 175.445 176.094 -0.074 0.000 1.044 17 V CA -0.866 61.372 62.300 -0.102 0.000 0.874 17 V CB 1.632 33.383 31.823 -0.121 0.000 1.002 17 V HN 0.125 nan 8.190 nan 0.000 0.424 18 M N 4.665 124.239 119.600 -0.044 0.000 2.550 18 M HA 0.634 5.116 4.480 0.003 0.000 0.292 18 M C -0.974 175.362 176.300 0.060 0.000 1.221 18 M CA -0.756 54.542 55.300 -0.002 0.000 0.873 18 M CB 2.512 35.094 32.600 -0.030 0.000 1.727 18 M HN 0.349 nan 8.290 nan 0.000 0.459 19 M N 2.125 121.735 119.600 0.017 0.000 2.188 19 M HA 0.303 4.785 4.480 0.003 0.000 0.354 19 M C -0.172 176.151 176.300 0.038 0.000 1.342 19 M CA 0.142 55.398 55.300 -0.072 0.000 1.117 19 M CB -0.090 32.325 32.600 -0.308 0.000 1.670 19 M HN 0.532 nan 8.290 nan 0.000 0.466 20 K N 2.169 122.607 120.400 0.063 0.000 2.380 20 K HA 0.026 4.348 4.320 0.003 0.000 0.267 20 K C 1.092 177.791 176.600 0.165 0.000 0.990 20 K CA -0.047 56.307 56.287 0.112 0.000 0.946 20 K CB 0.958 33.508 32.500 0.084 0.000 0.937 20 K HN 0.509 nan 8.250 nan 0.000 0.491 21 K N 1.249 121.716 120.400 0.112 0.000 2.059 21 K HA -0.211 4.111 4.320 0.003 0.000 0.212 21 K C 0.886 177.511 176.600 0.041 0.000 1.050 21 K CA 1.948 58.286 56.287 0.084 0.000 0.927 21 K CB -0.134 32.398 32.500 0.054 0.000 0.714 21 K HN 0.589 nan 8.250 nan 0.000 0.447 22 N N 0.251 118.959 118.700 0.013 0.000 2.610 22 N HA -0.030 4.712 4.740 0.003 0.000 0.309 22 N C 0.719 176.175 175.510 -0.091 0.000 1.536 22 N CA -0.189 52.820 53.050 -0.067 0.000 0.954 22 N CB -0.449 38.012 38.487 -0.042 0.000 1.310 22 N HN 0.335 nan 8.380 nan 0.000 0.502 23 H N 0.195 119.235 119.070 -0.049 0.000 2.456 23 H HA 0.014 4.572 4.556 0.003 0.000 0.296 23 H C 0.272 175.549 175.328 -0.084 0.000 1.079 23 H CA 0.862 56.855 56.048 -0.093 0.000 1.322 23 H CB 0.146 29.829 29.762 -0.132 0.000 1.388 23 H HN 0.198 nan 8.280 nan 0.000 0.538 24 E N 1.164 121.045 120.200 -0.531 0.000 2.160 24 E HA -0.140 4.212 4.350 0.003 0.000 0.195 24 E C 2.283 178.803 176.600 -0.133 0.000 0.991 24 E CA 1.103 57.320 56.400 -0.305 0.000 0.810 24 E CB -0.231 29.277 29.700 -0.320 0.000 0.742 24 E HN 0.659 nan 8.360 nan 0.000 0.466 25 M N 0.289 119.820 119.600 -0.116 0.000 2.288 25 M HA 0.052 4.534 4.480 0.003 0.000 0.266 25 M C 1.128 177.400 176.300 -0.046 0.000 1.072 25 M CA 0.611 55.871 55.300 -0.066 0.000 1.132 25 M CB -0.010 32.556 32.600 -0.056 0.000 1.386 25 M HN -0.069 nan 8.290 nan 0.000 0.432 26 L N 0.487 121.683 121.223 -0.044 0.000 2.416 26 L HA 0.302 4.644 4.340 0.003 0.000 0.262 26 L C 0.309 177.154 176.870 -0.042 0.000 1.093 26 L CA -0.603 54.215 54.840 -0.036 0.000 0.801 26 L CB 0.655 42.693 42.059 -0.035 0.000 1.191 26 L HN 0.042 nan 8.230 nan 0.000 0.459 27 E N 0.219 120.396 120.200 -0.039 0.000 2.299 27 E HA 0.522 4.874 4.350 0.003 0.000 0.265 27 E C 0.234 176.812 176.600 -0.037 0.000 0.911 27 E CA 0.041 56.421 56.400 -0.034 0.000 0.789 27 E CB 1.837 31.525 29.700 -0.019 0.000 1.246 27 E HN 0.727 nan 8.360 nan 0.000 0.427 28 G N 2.486 111.277 108.800 -0.016 0.000 2.574 28 G HA2 -0.379 3.583 3.960 0.003 0.000 0.286 28 G HA3 -0.379 3.583 3.960 0.003 0.000 0.286 28 G C 0.693 175.627 174.900 0.056 0.000 1.212 28 G CA 0.524 45.635 45.100 0.018 0.000 0.979 28 G HN 0.542 nan 8.290 nan 0.000 0.557 29 N N 1.539 120.274 118.700 0.059 0.000 2.459 29 N HA 0.012 4.754 4.740 0.003 0.000 0.181 29 N C 1.863 177.440 175.510 0.112 0.000 1.046 29 N CA 1.299 54.435 53.050 0.143 0.000 0.904 29 N CB -0.144 38.349 38.487 0.010 0.000 0.964 29 N HN 0.579 nan 8.380 nan 0.000 0.444 30 E N 0.670 120.877 120.200 0.012 0.000 2.418 30 E HA -0.033 4.319 4.350 0.003 0.000 0.197 30 E C 1.497 178.053 176.600 -0.074 0.000 1.026 30 E CA 0.210 56.605 56.400 -0.007 0.000 0.862 30 E CB -0.001 29.691 29.700 -0.013 0.000 0.799 30 E HN 0.424 nan 8.360 nan 0.000 0.518 31 R N -0.317 120.038 120.500 -0.241 0.000 2.189 31 R HA -0.053 4.288 4.340 0.003 0.000 0.223 31 R C 0.248 176.242 176.300 -0.510 0.000 1.092 31 R CA 0.758 56.584 56.100 -0.457 0.000 0.989 31 R CB 0.064 29.874 30.300 -0.816 0.000 0.876 31 R HN 0.113 nan 8.270 nan 0.000 0.457 32 Y N 0.174 120.485 120.300 0.018 0.000 2.549 32 Y HA 0.336 4.887 4.550 0.003 0.000 0.339 32 Y C 0.078 175.986 175.900 0.013 0.000 1.053 32 Y CA -1.443 56.653 58.100 -0.006 0.000 1.105 32 Y CB 1.335 39.783 38.460 -0.021 0.000 1.258 32 Y HN -0.021 nan 8.280 nan 0.000 0.478 33 E N -0.039 120.247 120.200 0.144 0.000 2.412 33 E HA 0.795 5.147 4.350 0.003 0.000 0.279 33 E C -0.722 175.739 176.600 -0.232 0.000 0.984 33 E CA -1.113 55.325 56.400 0.063 0.000 0.788 33 E CB 2.514 32.325 29.700 0.185 0.000 1.277 33 E HN 0.942 nan 8.360 nan 0.000 0.455 34 G N 0.211 108.643 108.800 -0.613 0.000 2.359 34 G HA2 -0.132 3.830 3.960 0.003 0.000 0.303 34 G HA3 -0.132 3.830 3.960 0.003 0.000 0.303 34 G C -0.541 173.643 174.900 -1.193 0.000 1.293 34 G CA -0.299 43.887 45.100 -1.523 0.000 0.964 34 G HN 0.619 nan 8.290 nan 0.000 0.531 35 Y N -0.019 119.456 120.300 -1.375 0.000 2.053 35 Y HA -0.169 4.383 4.550 0.003 0.000 0.277 35 Y C 3.080 178.880 175.900 -0.166 0.000 1.159 35 Y CA 3.275 61.065 58.100 -0.516 0.000 1.125 35 Y CB -0.484 37.861 38.460 -0.192 0.000 0.969 35 Y HN 0.553 nan 8.280 nan 0.000 0.492 36 C N -0.978 118.382 119.300 0.101 0.000 2.446 36 C HA -0.078 4.384 4.460 0.003 0.000 0.279 36 C C 2.753 177.694 174.990 -0.082 0.000 1.366 36 C CA 0.786 59.821 59.018 0.027 0.000 1.763 36 C CB -1.154 26.644 27.740 0.096 0.000 1.929 36 C HN 0.521 nan 8.230 nan 0.000 0.509 37 V N 1.173 121.036 119.914 -0.084 0.000 2.307 37 V HA -0.178 3.944 4.120 0.003 0.000 0.245 37 V C 2.121 178.220 176.094 0.009 0.000 1.045 37 V CA 2.171 64.464 62.300 -0.012 0.000 1.024 37 V CB -0.643 31.191 31.823 0.019 0.000 0.651 37 V HN 0.440 nan 8.190 nan 0.000 0.449 38 D N -0.005 120.393 120.400 -0.004 0.000 2.117 38 D HA -0.147 4.495 4.640 0.003 0.000 0.197 38 D C 1.956 178.202 176.300 -0.089 0.000 0.987 38 D CA 1.100 55.113 54.000 0.022 0.000 0.829 38 D CB -0.358 40.519 40.800 0.128 0.000 0.961 38 D HN 0.323 nan 8.370 nan 0.000 0.460 39 L N 0.968 122.065 121.223 -0.210 0.000 2.046 39 L HA -0.078 4.264 4.340 0.003 0.000 0.208 39 L C 2.104 178.839 176.870 -0.225 0.000 1.077 39 L CA 1.684 56.362 54.840 -0.270 0.000 0.747 39 L CB -0.810 41.005 42.059 -0.406 0.000 0.896 39 L HN -0.020 nan 8.230 nan 0.000 0.432 40 A N -0.453 122.238 122.820 -0.214 0.000 1.908 40 A HA -0.157 4.165 4.320 0.003 0.000 0.218 40 A C 2.461 179.783 177.584 -0.436 0.000 1.181 40 A CA 1.947 53.788 52.037 -0.326 0.000 0.627 40 A CB -1.186 17.640 19.000 -0.290 0.000 0.818 40 A HN 0.581 nan 8.150 nan 0.000 0.445 41 A N -0.572 122.141 122.820 -0.177 0.000 1.933 41 A HA -0.132 4.190 4.320 0.003 0.000 0.218 41 A C 1.966 179.479 177.584 -0.117 0.000 1.175 41 A CA 1.637 53.644 52.037 -0.049 0.000 0.628 41 A CB -0.356 18.696 19.000 0.085 0.000 0.814 41 A HN 0.498 nan 8.150 nan 0.000 0.444 42 E N -0.046 120.081 120.200 -0.122 0.000 2.072 42 E HA -0.104 4.248 4.350 0.003 0.000 0.190 42 E C 2.064 178.592 176.600 -0.120 0.000 0.982 42 E CA 0.774 57.114 56.400 -0.100 0.000 0.803 42 E CB -0.357 29.288 29.700 -0.093 0.000 0.755 42 E HN 0.542 nan 8.360 nan 0.000 0.453 43 I N 1.323 121.793 120.570 -0.167 0.000 2.226 43 I HA -0.213 3.959 4.170 0.003 0.000 0.245 43 I C 2.422 178.393 176.117 -0.243 0.000 1.100 43 I CA 1.126 62.346 61.300 -0.133 0.000 1.374 43 I CB -1.358 36.582 38.000 -0.099 0.000 1.057 43 I HN -0.050 nan 8.210 nan 0.000 0.413 44 A N 0.426 122.920 122.820 -0.543 0.000 1.969 44 A HA -0.219 4.103 4.320 0.003 0.000 0.218 44 A C 2.449 179.680 177.584 -0.587 0.000 1.169 44 A CA 1.558 52.916 52.037 -1.130 0.000 0.635 44 A CB -0.485 17.878 19.000 -1.062 0.000 0.810 44 A HN 0.373 nan 8.150 nan 0.000 0.445 45 K N -1.188 119.048 120.400 -0.273 0.000 2.097 45 K HA -0.198 4.124 4.320 0.003 0.000 0.205 45 K C 2.094 178.645 176.600 -0.081 0.000 1.050 45 K CA 1.370 57.578 56.287 -0.131 0.000 0.938 45 K CB -0.318 32.146 32.500 -0.060 0.000 0.718 45 K HN 0.712 nan 8.250 nan 0.000 0.442 46 H N -0.434 118.555 119.070 -0.136 0.000 2.395 46 H HA -0.055 4.503 4.556 0.004 0.000 0.299 46 H C 1.476 176.772 175.328 -0.052 0.000 1.070 46 H CA 1.569 57.572 56.048 -0.075 0.000 1.356 46 H CB 0.134 29.864 29.762 -0.053 0.000 1.401 46 H HN 0.312 nan 8.280 nan 0.000 0.524 47 C N 0.152 119.447 119.300 -0.008 0.000 2.563 47 C HA 0.278 4.740 4.460 0.003 0.000 0.268 47 C C 1.431 176.445 174.990 0.040 0.000 1.365 47 C CA 0.622 59.680 59.018 0.066 0.000 1.754 47 C CB -0.487 27.447 27.740 0.324 0.000 1.932 47 C HN 0.828 nan 8.230 nan 0.000 0.536 48 G N 1.759 110.497 108.800 -0.103 0.000 2.326 48 G HA2 -0.201 3.761 3.960 0.003 0.000 0.286 48 G HA3 -0.201 3.761 3.960 0.003 0.000 0.286 48 G C -0.405 174.538 174.900 0.071 0.000 1.096 48 G CA 0.379 45.450 45.100 -0.048 0.000 1.003 48 G HN 0.781 nan 8.290 nan 0.000 0.503 49 F N -1.759 118.217 119.950 0.045 0.000 2.599 49 F HA 0.886 5.415 4.527 0.003 0.000 0.311 49 F C -0.164 175.715 175.800 0.131 0.000 1.076 49 F CA -1.930 56.109 58.000 0.065 0.000 0.937 49 F CB 1.044 40.075 39.000 0.052 0.000 1.282 49 F HN 0.093 nan 8.300 nan 0.000 0.460 50 K N 1.375 121.998 120.400 0.372 0.000 2.118 50 K HA 0.603 4.925 4.320 0.003 0.000 0.264 50 K C -1.312 175.589 176.600 0.501 0.000 1.000 50 K CA -0.426 56.043 56.287 0.303 0.000 0.929 50 K CB 1.272 33.852 32.500 0.133 0.000 1.021 50 K HN 0.835 nan 8.250 nan 0.000 0.463 51 Y N -1.752 118.675 120.300 0.212 0.000 2.597 51 Y HA 0.641 5.193 4.550 0.003 0.000 0.340 51 Y C -0.805 175.161 175.900 0.110 0.000 1.097 51 Y CA -1.403 56.821 58.100 0.206 0.000 1.037 51 Y CB 1.628 40.287 38.460 0.332 0.000 1.305 51 Y HN 0.491 nan 8.280 nan 0.000 0.463 52 K N 3.542 124.032 120.400 0.150 0.000 2.413 52 K HA 0.537 4.859 4.320 0.003 0.000 0.257 52 K C -1.684 174.999 176.600 0.139 0.000 0.946 52 K CA -0.656 55.664 56.287 0.056 0.000 0.823 52 K CB 1.201 33.723 32.500 0.038 0.000 1.109 52 K HN 0.925 nan 8.250 nan 0.000 0.427 53 L N 3.827 125.129 121.223 0.132 0.000 2.360 53 L HA 0.248 4.590 4.340 0.003 0.000 0.276 53 L C 0.233 177.095 176.870 -0.013 0.000 1.121 53 L CA -0.127 54.755 54.840 0.070 0.000 0.845 53 L CB 1.046 43.124 42.059 0.032 0.000 1.143 53 L HN 0.725 nan 8.230 nan 0.000 0.452 54 T N 0.980 115.493 114.554 -0.068 0.000 2.879 54 T HA 0.535 4.887 4.350 0.003 0.000 0.290 54 T C -0.304 174.313 174.700 -0.138 0.000 0.993 54 T CA -0.862 61.197 62.100 -0.069 0.000 0.975 54 T CB 1.538 70.394 68.868 -0.020 0.000 0.981 54 T HN 0.131 nan 8.240 nan 0.000 0.439 55 I N 3.358 123.839 120.570 -0.148 0.000 2.496 55 I HA 0.158 4.330 4.170 0.003 0.000 0.285 55 I C 1.102 177.164 176.117 -0.091 0.000 1.080 55 I CA -0.849 60.358 61.300 -0.153 0.000 1.404 55 I CB 1.089 39.017 38.000 -0.120 0.000 1.403 55 I HN 0.631 nan 8.210 nan 0.000 0.539 56 V N 7.617 127.469 119.914 -0.104 0.000 2.617 56 V HA 0.095 4.217 4.120 0.003 0.000 0.304 56 V C 1.593 177.656 176.094 -0.052 0.000 1.040 56 V CA 0.754 63.010 62.300 -0.074 0.000 1.149 56 V CB 1.024 32.791 31.823 -0.093 0.000 0.914 56 V HN 1.032 nan 8.190 nan 0.000 0.487 57 G N 5.044 113.828 108.800 -0.026 0.000 2.476 57 G HA2 -0.270 3.692 3.960 0.003 0.000 0.218 57 G HA3 -0.270 3.692 3.960 0.003 0.000 0.218 57 G C 0.880 175.772 174.900 -0.013 0.000 1.164 57 G CA 1.047 46.139 45.100 -0.013 0.000 0.768 57 G HN 1.013 nan 8.290 nan 0.000 0.560 58 D N -0.842 119.552 120.400 -0.011 0.000 2.340 58 D HA 0.236 4.878 4.640 0.003 0.000 0.220 58 D C 1.672 177.960 176.300 -0.020 0.000 1.039 58 D CA 0.558 54.554 54.000 -0.006 0.000 0.866 58 D CB -0.651 40.155 40.800 0.011 0.000 0.913 58 D HN 0.556 nan 8.370 nan 0.000 0.523 59 G N 0.229 108.999 108.800 -0.050 0.000 2.198 59 G HA2 -0.326 3.636 3.960 0.003 0.000 0.260 59 G HA3 -0.326 3.636 3.960 0.003 0.000 0.260 59 G C -0.024 174.807 174.900 -0.115 0.000 1.025 59 G CA 0.455 45.503 45.100 -0.087 0.000 0.769 59 G HN 0.496 nan 8.290 nan 0.000 0.507 60 K N -1.857 118.482 120.400 -0.102 0.000 2.281 60 K HA 0.614 4.936 4.320 0.003 0.000 0.242 60 K C 0.625 177.150 176.600 -0.126 0.000 0.971 60 K CA -1.105 55.144 56.287 -0.063 0.000 0.834 60 K CB 1.216 33.742 32.500 0.042 0.000 1.181 60 K HN 0.005 nan 8.250 nan 0.000 0.435 61 Y N 0.442 120.765 120.300 0.038 0.000 2.176 61 Y HA 0.088 4.640 4.550 0.003 0.000 0.291 61 Y C 1.094 177.042 175.900 0.080 0.000 1.122 61 Y CA 1.096 59.219 58.100 0.038 0.000 1.128 61 Y CB 0.575 39.056 38.460 0.036 0.000 1.005 61 Y HN 0.774 nan 8.280 nan 0.000 0.509 62 G N -0.680 108.291 108.800 0.286 0.000 2.380 62 G HA2 0.472 4.434 3.960 0.003 0.000 0.250 62 G HA3 0.472 4.434 3.960 0.003 0.000 0.250 62 G C -1.797 173.337 174.900 0.390 0.000 1.578 62 G CA -0.491 44.793 45.100 0.308 0.000 0.974 62 G HN 0.456 nan 8.290 nan 0.000 0.680 63 A N 2.212 125.253 122.820 0.369 0.000 2.574 63 A HA 0.887 5.209 4.320 0.003 0.000 0.297 63 A C -0.132 177.362 177.584 -0.150 0.000 1.062 63 A CA -0.729 51.422 52.037 0.191 0.000 0.686 63 A CB 1.576 20.628 19.000 0.086 0.000 1.285 63 A HN 1.249 nan 8.150 nan 0.000 0.403 64 R N 1.219 121.262 120.500 -0.763 0.000 2.288 64 R HA 0.430 4.772 4.340 0.003 0.000 0.330 64 R C 0.295 176.347 176.300 -0.413 0.000 1.069 64 R CA 0.803 56.312 56.100 -0.986 0.000 0.941 64 R CB -0.240 29.282 30.300 -1.297 0.000 0.998 64 R HN 0.953 nan 8.270 nan 0.000 0.452 65 D N 2.922 123.166 120.400 -0.260 0.000 2.506 65 D HA 0.089 4.731 4.640 0.003 0.000 0.234 65 D C 1.180 177.402 176.300 -0.131 0.000 1.143 65 D CA 0.383 54.302 54.000 -0.135 0.000 0.871 65 D CB 0.733 41.485 40.800 -0.081 0.000 1.190 65 D HN 0.731 nan 8.370 nan 0.000 0.459 66 A N 0.914 123.681 122.820 -0.088 0.000 1.933 66 A HA -0.056 4.266 4.320 0.003 0.000 0.218 66 A C 1.697 179.244 177.584 -0.061 0.000 1.175 66 A CA 2.141 54.134 52.037 -0.073 0.000 0.628 66 A CB 0.021 18.992 19.000 -0.049 0.000 0.814 66 A HN 0.727 nan 8.150 nan 0.000 0.444 67 D N -1.146 119.223 120.400 -0.052 0.000 2.414 67 D HA -0.044 4.598 4.640 0.003 0.000 0.237 67 D C 2.212 178.486 176.300 -0.043 0.000 0.975 67 D CA 2.042 56.018 54.000 -0.041 0.000 0.917 67 D CB -0.850 39.931 40.800 -0.031 0.000 1.061 67 D HN 0.551 nan 8.370 nan 0.000 0.480 68 T N -1.397 113.128 114.554 -0.048 0.000 3.067 68 T HA 0.043 4.395 4.350 0.003 0.000 0.261 68 T C 1.194 175.863 174.700 -0.052 0.000 1.110 68 T CA 0.849 62.921 62.100 -0.045 0.000 1.113 68 T CB 0.302 69.144 68.868 -0.044 0.000 0.917 68 T HN -0.042 nan 8.240 nan 0.000 0.499 69 K N -0.312 120.038 120.400 -0.082 0.000 3.500 69 K HA -0.113 4.209 4.320 0.003 0.000 0.313 69 K C -0.454 176.073 176.600 -0.121 0.000 1.338 69 K CA 0.530 56.747 56.287 -0.117 0.000 0.963 69 K CB -2.353 30.108 32.500 -0.065 0.000 1.267 69 K HN 0.696 nan 8.250 nan 0.000 0.448 70 I N 0.964 121.494 120.570 -0.067 0.000 2.365 70 I HA 0.190 4.362 4.170 0.003 0.000 0.291 70 I C 0.414 176.579 176.117 0.081 0.000 1.004 70 I CA -0.665 60.667 61.300 0.055 0.000 1.311 70 I CB 0.558 38.546 38.000 -0.021 0.000 1.401 70 I HN 0.048 nan 8.210 nan 0.000 0.491 71 W N 6.109 127.598 121.300 0.315 0.000 2.253 71 W HA 0.112 4.774 4.660 0.003 0.000 0.322 71 W C 0.560 177.213 176.519 0.223 0.000 1.342 71 W CA -0.173 57.307 57.345 0.224 0.000 1.218 71 W CB 0.161 29.698 29.460 0.128 0.000 1.205 71 W HN 0.520 nan 8.180 nan 0.000 0.551 72 N N 1.993 120.901 118.700 0.345 0.000 2.530 72 N HA 0.774 5.516 4.740 0.003 0.000 0.283 72 N C 0.636 176.276 175.510 0.217 0.000 1.238 72 N CA 0.067 53.253 53.050 0.226 0.000 0.971 72 N CB 0.194 38.759 38.487 0.130 0.000 1.195 72 N HN 0.684 nan 8.380 nan 0.000 0.583 73 G N -0.731 108.147 108.800 0.129 0.000 2.569 73 G HA2 -0.320 3.642 3.960 0.003 0.000 0.259 73 G HA3 -0.320 3.642 3.960 0.003 0.000 0.259 73 G C 0.592 175.525 174.900 0.056 0.000 1.263 73 G CA 0.468 45.614 45.100 0.077 0.000 0.928 73 G HN 0.655 nan 8.290 nan 0.000 0.572 74 M N -0.549 119.060 119.600 0.016 0.000 2.132 74 M HA -0.068 4.414 4.480 0.003 0.000 0.263 74 M C 2.821 179.099 176.300 -0.037 0.000 1.065 74 M CA 1.943 57.231 55.300 -0.020 0.000 1.122 74 M CB -0.499 32.078 32.600 -0.039 0.000 1.365 74 M HN 0.391 nan 8.290 nan 0.000 0.411 75 V N 0.362 120.265 119.914 -0.019 0.000 2.287 75 V HA -0.240 3.882 4.120 0.003 0.000 0.248 75 V C 2.566 178.557 176.094 -0.172 0.000 1.053 75 V CA 2.263 64.474 62.300 -0.149 0.000 1.027 75 V CB -1.752 29.984 31.823 -0.145 0.000 0.646 75 V HN 0.644 nan 8.190 nan 0.000 0.447 76 G N -0.736 108.093 108.800 0.047 0.000 2.442 76 G HA2 -0.226 3.736 3.960 0.003 0.000 0.219 76 G HA3 -0.226 3.736 3.960 0.003 0.000 0.219 76 G C 1.463 176.435 174.900 0.118 0.000 1.141 76 G CA 0.759 45.964 45.100 0.175 0.000 0.763 76 G HN 0.564 nan 8.290 nan 0.000 0.554 77 E N -0.038 120.196 120.200 0.057 0.000 2.204 77 E HA -0.006 4.345 4.350 0.003 0.000 0.194 77 E C 2.543 179.117 176.600 -0.043 0.000 0.989 77 E CA 0.354 56.773 56.400 0.031 0.000 0.824 77 E CB -0.065 29.637 29.700 0.004 0.000 0.756 77 E HN 0.446 nan 8.360 nan 0.000 0.477 78 L N 0.135 121.283 121.223 -0.125 0.000 2.068 78 L HA -0.106 4.236 4.340 0.003 0.000 0.204 78 L C 2.490 179.219 176.870 -0.235 0.000 1.076 78 L CA 0.529 55.260 54.840 -0.181 0.000 0.753 78 L CB -0.380 41.536 42.059 -0.238 0.000 0.910 78 L HN -0.026 nan 8.230 nan 0.000 0.439 79 V N -0.950 118.738 119.914 -0.378 0.000 2.343 79 V HA -0.284 3.838 4.120 0.003 0.000 0.247 79 V C 1.851 177.668 176.094 -0.462 0.000 1.051 79 V CA 1.747 63.722 62.300 -0.542 0.000 1.036 79 V CB -0.643 30.643 31.823 -0.895 0.000 0.654 79 V HN 0.364 nan 8.190 nan 0.000 0.451 80 Y N 0.170 120.447 120.300 -0.037 0.000 2.466 80 Y HA 0.482 5.034 4.550 0.003 0.000 0.272 80 Y C 1.831 177.718 175.900 -0.022 0.000 1.169 80 Y CA 0.177 58.270 58.100 -0.011 0.000 1.285 80 Y CB -0.074 38.396 38.460 0.017 0.000 1.078 80 Y HN 0.300 nan 8.280 nan 0.000 0.523 81 G N -0.282 108.545 108.800 0.044 0.000 2.144 81 G HA2 -0.253 3.709 3.960 0.003 0.000 0.218 81 G HA3 -0.253 3.709 3.960 0.003 0.000 0.218 81 G C 1.344 176.251 174.900 0.012 0.000 0.988 81 G CA 0.255 45.362 45.100 0.012 0.000 0.659 81 G HN 0.205 nan 8.290 nan 0.000 0.522 82 K N -0.069 120.347 120.400 0.026 0.000 2.167 82 K HA 0.427 4.749 4.320 0.003 0.000 0.203 82 K C 1.310 177.903 176.600 -0.012 0.000 1.052 82 K CA 1.380 57.677 56.287 0.016 0.000 0.956 82 K CB 0.112 32.633 32.500 0.035 0.000 0.735 82 K HN 1.028 nan 8.250 nan 0.000 0.451 83 A N 0.766 123.567 122.820 -0.033 0.000 2.454 83 A HA 0.387 4.709 4.320 0.003 0.000 0.302 83 A C -0.183 177.352 177.584 -0.082 0.000 1.079 83 A CA -0.677 51.328 52.037 -0.054 0.000 0.731 83 A CB 1.285 20.251 19.000 -0.057 0.000 1.299 83 A HN -0.032 nan 8.150 nan 0.000 0.413 84 D N 0.021 120.363 120.400 -0.096 0.000 2.301 84 D HA 0.172 4.814 4.640 0.003 0.000 0.206 84 D C 0.014 176.225 176.300 -0.149 0.000 0.979 84 D CA 1.207 55.129 54.000 -0.130 0.000 0.874 84 D CB 0.691 41.394 40.800 -0.162 0.000 0.968 84 D HN 0.468 nan 8.370 nan 0.000 0.510 85 I N -0.163 120.327 120.570 -0.133 0.000 2.841 85 I HA 0.399 4.571 4.170 0.003 0.000 0.298 85 I C -1.976 174.082 176.117 -0.097 0.000 1.304 85 I CA -0.798 60.427 61.300 -0.125 0.000 1.019 85 I CB 2.227 40.147 38.000 -0.135 0.000 1.282 85 I HN -0.221 nan 8.210 nan 0.000 0.432 86 A N 8.072 130.836 122.820 -0.093 0.000 2.273 86 A HA 0.722 5.044 4.320 0.003 0.000 0.315 86 A C -0.905 176.659 177.584 -0.032 0.000 1.256 86 A CA -0.386 51.611 52.037 -0.067 0.000 0.851 86 A CB 0.377 19.333 19.000 -0.072 0.000 1.172 86 A HN 0.580 nan 8.150 nan 0.000 0.508 87 I N 2.877 123.419 120.570 -0.047 0.000 2.412 87 I HA 0.570 4.742 4.170 0.003 0.000 0.279 87 I C 0.321 176.409 176.117 -0.047 0.000 1.063 87 I CA 0.187 61.451 61.300 -0.059 0.000 1.193 87 I CB 0.929 38.865 38.000 -0.107 0.000 1.370 87 I HN 0.763 nan 8.210 nan 0.000 0.479 88 A N 7.567 130.399 122.820 0.019 0.000 2.566 88 A HA 0.686 5.008 4.320 0.003 0.000 0.290 88 A C -2.793 174.823 177.584 0.054 0.000 1.071 88 A CA -0.983 51.051 52.037 -0.005 0.000 0.658 88 A CB 1.343 20.317 19.000 -0.044 0.000 1.285 88 A HN 0.307 nan 8.150 nan 0.000 0.427 89 P HA 0.263 nan 4.420 nan 0.000 0.235 89 P C -0.746 176.171 177.300 -0.639 0.000 1.765 89 P CA 0.173 62.734 63.100 -0.897 0.000 1.034 89 P CB -0.396 30.203 31.700 -1.835 0.000 1.984 90 L N 2.392 123.582 121.223 -0.055 0.000 2.261 90 L HA 0.298 4.640 4.340 0.003 0.000 0.289 90 L C 0.086 177.048 176.870 0.154 0.000 1.059 90 L CA 0.094 55.023 54.840 0.147 0.000 0.816 90 L CB 0.466 42.725 42.059 0.334 0.000 1.191 90 L HN -0.029 nan 8.230 nan 0.000 0.431 91 T N 6.543 121.132 114.554 0.058 0.000 2.867 91 T HA 0.232 4.584 4.350 0.003 0.000 0.297 91 T C 0.605 175.153 174.700 -0.254 0.000 0.989 91 T CA 0.176 62.267 62.100 -0.016 0.000 1.159 91 T CB -0.220 68.612 68.868 -0.059 0.000 0.928 91 T HN 0.410 nan 8.240 nan 0.000 0.538 92 I N 4.827 125.069 120.570 -0.547 0.000 2.494 92 I HA 0.182 4.354 4.170 0.003 0.000 0.289 92 I C 1.116 176.969 176.117 -0.441 0.000 1.106 92 I CA -0.088 60.624 61.300 -0.979 0.000 1.369 92 I CB -0.146 37.315 38.000 -0.898 0.000 1.410 92 I HN 0.690 nan 8.210 nan 0.000 0.523 93 T N 2.598 117.002 114.554 -0.251 0.000 2.906 93 T HA 0.328 4.680 4.350 0.003 0.000 0.295 93 T C 0.524 175.236 174.700 0.020 0.000 1.075 93 T CA -0.910 61.148 62.100 -0.071 0.000 1.005 93 T CB 2.016 70.885 68.868 0.003 0.000 1.136 93 T HN 0.368 nan 8.240 nan 0.000 0.498 94 L N 2.629 123.864 121.223 0.021 0.000 1.990 94 L HA -0.080 4.262 4.340 0.003 0.000 0.213 94 L C 2.643 179.572 176.870 0.098 0.000 1.072 94 L CA 2.704 57.572 54.840 0.047 0.000 0.755 94 L CB -0.956 41.121 42.059 0.030 0.000 0.889 94 L HN 0.797 nan 8.230 nan 0.000 0.432 95 V N -2.622 117.374 119.914 0.136 0.000 2.515 95 V HA -0.196 3.926 4.120 0.003 0.000 0.250 95 V C 2.554 178.803 176.094 0.259 0.000 1.058 95 V CA 1.820 64.258 62.300 0.231 0.000 1.064 95 V CB -1.013 30.982 31.823 0.287 0.000 0.675 95 V HN 0.482 nan 8.190 nan 0.000 0.461 96 R N 0.361 120.976 120.500 0.191 0.000 2.075 96 R HA -0.050 4.292 4.340 0.003 0.000 0.226 96 R C 2.402 178.715 176.300 0.022 0.000 1.114 96 R CA 1.444 57.563 56.100 0.031 0.000 0.972 96 R CB -0.346 30.096 30.300 0.237 0.000 0.869 96 R HN 0.583 nan 8.270 nan 0.000 0.437 97 E N 1.383 121.695 120.200 0.187 0.000 2.204 97 E HA -0.179 4.173 4.350 0.003 0.000 0.195 97 E C 1.253 177.872 176.600 0.032 0.000 0.990 97 E CA 1.280 57.778 56.400 0.164 0.000 0.821 97 E CB 0.104 29.912 29.700 0.180 0.000 0.750 97 E HN 0.315 nan 8.360 nan 0.000 0.477 98 E N -0.814 119.402 120.200 0.027 0.000 2.274 98 E HA -0.101 4.251 4.350 0.003 0.000 0.194 98 E C 1.762 178.333 176.600 -0.048 0.000 0.996 98 E CA 1.208 57.616 56.400 0.014 0.000 0.840 98 E CB 0.321 30.063 29.700 0.069 0.000 0.772 98 E HN 0.390 nan 8.360 nan 0.000 0.491 99 V N -1.692 118.127 119.914 -0.160 0.000 3.572 99 V HA 0.259 4.381 4.120 0.003 0.000 0.260 99 V C 0.759 176.638 176.094 -0.358 0.000 1.324 99 V CA -0.272 61.854 62.300 -0.290 0.000 1.068 99 V CB -0.164 31.335 31.823 -0.540 0.000 0.837 99 V HN 0.100 nan 8.190 nan 0.000 0.450 100 I N -2.404 117.948 120.570 -0.364 0.000 3.145 100 I HA 0.747 4.919 4.170 0.003 0.000 0.313 100 I C -1.492 174.432 176.117 -0.322 0.000 1.122 100 I CA -0.850 60.220 61.300 -0.383 0.000 0.987 100 I CB 2.066 39.749 38.000 -0.527 0.000 1.236 100 I HN -0.208 nan 8.210 nan 0.000 0.453 101 D N 2.243 122.459 120.400 -0.307 0.000 2.177 101 D HA 0.497 5.139 4.640 0.003 0.000 0.247 101 D C -1.240 174.894 176.300 -0.278 0.000 1.063 101 D CA 0.275 54.158 54.000 -0.195 0.000 0.867 101 D CB 1.615 42.345 40.800 -0.117 0.000 1.168 101 D HN 0.265 nan 8.370 nan 0.000 0.445 102 F N 0.836 120.765 119.950 -0.034 0.000 2.469 102 F HA 0.225 4.755 4.527 0.004 0.000 0.332 102 F C 1.209 177.014 175.800 0.008 0.000 1.103 102 F CA -0.809 57.186 58.000 -0.008 0.000 0.979 102 F CB 1.356 40.350 39.000 -0.009 0.000 1.137 102 F HN 0.139 nan 8.300 nan 0.000 0.463 103 S N 2.849 118.703 115.700 0.257 0.000 2.596 103 S HA 0.302 4.774 4.470 0.003 0.000 0.260 103 S C -0.026 174.673 174.600 0.165 0.000 1.336 103 S CA -1.004 57.303 58.200 0.177 0.000 0.993 103 S CB 0.489 63.793 63.200 0.172 0.000 0.923 103 S HN 0.386 nan 8.310 nan 0.000 0.567 104 K N 1.897 122.360 120.400 0.105 0.000 2.414 104 K HA 0.252 4.574 4.320 0.003 0.000 0.272 104 K C -2.374 174.271 176.600 0.074 0.000 0.993 104 K CA -1.888 54.435 56.287 0.061 0.000 0.964 104 K CB -0.497 32.027 32.500 0.040 0.000 0.925 104 K HN 0.535 nan 8.250 nan 0.000 0.487 105 P HA -0.070 nan 4.420 nan 0.000 0.262 105 P C 0.306 177.619 177.300 0.021 0.000 1.182 105 P CA 0.237 63.295 63.100 -0.071 0.000 0.761 105 P CB 0.023 31.620 31.700 -0.172 0.000 0.795 106 F N 1.502 121.498 119.950 0.076 0.000 2.776 106 F HA 0.433 4.961 4.527 0.003 0.000 0.300 106 F C 0.604 176.476 175.800 0.120 0.000 1.116 106 F CA -0.226 57.842 58.000 0.112 0.000 1.375 106 F CB 0.138 39.242 39.000 0.173 0.000 1.109 106 F HN 0.111 nan 8.300 nan 0.000 0.585 107 M N 0.648 120.015 119.600 -0.389 0.000 2.322 107 M HA 0.439 4.921 4.480 0.003 0.000 0.285 107 M C -1.517 174.536 176.300 -0.412 0.000 1.119 107 M CA -0.307 54.809 55.300 -0.307 0.000 0.953 107 M CB 2.034 34.461 32.600 -0.288 0.000 1.701 107 M HN -0.114 nan 8.290 nan 0.000 0.479 108 S N 5.397 120.915 115.700 -0.304 0.000 2.475 108 S HA 0.871 5.343 4.470 0.003 0.000 0.298 108 S C -0.990 173.408 174.600 -0.337 0.000 1.119 108 S CA -0.784 57.225 58.200 -0.317 0.000 1.085 108 S CB 1.305 64.379 63.200 -0.210 0.000 1.028 108 S HN 0.575 nan 8.310 nan 0.000 0.489 109 L N 0.068 121.059 121.223 -0.386 0.000 2.828 109 L HA 1.064 5.406 4.340 0.003 0.000 0.264 109 L C -0.228 176.456 176.870 -0.310 0.000 1.106 109 L CA -0.781 53.855 54.840 -0.341 0.000 0.955 109 L CB 0.805 42.616 42.059 -0.414 0.000 1.558 109 L HN 0.772 nan 8.230 nan 0.000 0.386 110 G N -0.549 108.092 108.800 -0.265 0.000 2.606 110 G HA2 0.585 4.547 3.960 0.003 0.000 0.300 110 G HA3 0.585 4.547 3.960 0.003 0.000 0.300 110 G C -1.581 173.161 174.900 -0.263 0.000 1.360 110 G CA -0.816 44.113 45.100 -0.285 0.000 0.783 110 G HN 0.619 nan 8.290 nan 0.000 0.484 111 I N 1.872 122.235 120.570 -0.345 0.000 2.471 111 I HA 0.395 4.567 4.170 0.003 0.000 0.286 111 I C 0.809 176.803 176.117 -0.204 0.000 1.079 111 I CA 0.033 61.154 61.300 -0.298 0.000 1.398 111 I CB 1.240 38.965 38.000 -0.458 0.000 1.403 111 I HN 0.584 nan 8.210 nan 0.000 0.530 112 S N 6.451 122.079 115.700 -0.121 0.000 2.704 112 S HA 0.730 5.202 4.470 0.003 0.000 0.296 112 S C -0.688 173.887 174.600 -0.042 0.000 1.138 112 S CA -0.944 57.216 58.200 -0.066 0.000 0.875 112 S CB 1.764 64.940 63.200 -0.039 0.000 1.151 112 S HN 0.398 nan 8.310 nan 0.000 0.500 113 I N 1.400 121.960 120.570 -0.016 0.000 2.354 113 I HA 0.387 4.559 4.170 0.003 0.000 0.292 113 I C -0.297 175.831 176.117 0.017 0.000 0.989 113 I CA -0.467 60.827 61.300 -0.010 0.000 1.188 113 I CB 1.682 39.674 38.000 -0.013 0.000 1.342 113 I HN 0.614 nan 8.210 nan 0.000 0.457 114 M N 8.482 128.107 119.600 0.042 0.000 2.129 114 M HA 0.585 5.067 4.480 0.003 0.000 0.348 114 M C -0.997 175.356 176.300 0.089 0.000 1.116 114 M CA -0.533 54.825 55.300 0.096 0.000 1.022 114 M CB 0.985 33.695 32.600 0.185 0.000 1.599 114 M HN 0.592 nan 8.290 nan 0.000 0.449 115 I N 1.233 121.846 120.570 0.071 0.000 2.846 115 I HA 0.576 4.748 4.170 0.003 0.000 0.307 115 I C -0.855 175.306 176.117 0.073 0.000 1.053 115 I CA -1.073 60.264 61.300 0.061 0.000 1.050 115 I CB 1.812 39.832 38.000 0.033 0.000 1.239 115 I HN 0.639 nan 8.210 nan 0.000 0.439 116 K N 3.625 124.070 120.400 0.075 0.000 2.322 116 K HA 0.234 4.556 4.320 0.003 0.000 0.283 116 K C -0.396 176.234 176.600 0.050 0.000 1.042 116 K CA -0.442 55.885 56.287 0.067 0.000 0.958 116 K CB 0.699 33.242 32.500 0.072 0.000 0.984 116 K HN 0.590 nan 8.250 nan 0.000 0.473 117 K N 2.246 122.672 120.400 0.044 0.000 2.491 117 K HA -0.047 4.275 4.320 0.003 0.000 0.279 117 K C 0.746 177.364 176.600 0.031 0.000 1.026 117 K CA 1.046 57.354 56.287 0.035 0.000 1.070 117 K CB 0.490 33.009 32.500 0.032 0.000 0.887 117 K HN 1.018 nan 8.250 nan 0.000 0.481 118 G N 2.352 111.168 108.800 0.026 0.000 2.391 118 G HA2 -0.220 3.742 3.960 0.003 0.000 0.204 118 G HA3 -0.220 3.742 3.960 0.003 0.000 0.204 118 G C 0.176 175.089 174.900 0.022 0.000 1.012 118 G CA -0.433 44.681 45.100 0.023 0.000 0.651 118 G HN 0.544 nan 8.290 nan 0.000 0.494 119 T N 4.549 119.118 114.554 0.025 0.000 2.867 119 T HA 0.432 4.784 4.350 0.003 0.000 0.297 119 T C -1.681 173.026 174.700 0.012 0.000 0.989 119 T CA 0.414 62.528 62.100 0.022 0.000 1.159 119 T CB 1.521 70.405 68.868 0.027 0.000 0.928 119 T HN 0.252 nan 8.240 nan 0.000 0.538 120 P HA 0.275 nan 4.420 nan 0.000 0.225 120 P C -0.828 176.466 177.300 -0.009 0.000 1.768 120 P CA -0.063 63.037 63.100 0.001 0.000 0.943 120 P CB -0.247 31.453 31.700 0.001 0.000 1.936 121 I N 1.109 121.672 120.570 -0.011 0.000 2.533 121 I HA 0.232 4.404 4.170 0.003 0.000 0.290 121 I C 0.921 177.027 176.117 -0.017 0.000 1.056 121 I CA -0.564 60.721 61.300 -0.025 0.000 1.057 121 I CB 2.413 40.389 38.000 -0.040 0.000 1.240 121 I HN 0.050 nan 8.210 nan 0.000 0.423 122 E N 2.851 123.039 120.200 -0.020 0.000 2.572 122 E HA 0.137 4.489 4.350 0.003 0.000 0.220 122 E C 0.046 176.640 176.600 -0.010 0.000 0.945 122 E CA 0.069 56.463 56.400 -0.010 0.000 1.070 122 E CB 1.208 30.904 29.700 -0.007 0.000 1.090 122 E HN 0.701 nan 8.360 nan 0.000 0.506 123 S N -1.229 114.460 115.700 -0.020 0.000 2.643 123 S HA 0.584 5.056 4.470 0.003 0.000 0.270 123 S C 0.586 175.174 174.600 -0.020 0.000 1.166 123 S CA -0.300 57.896 58.200 -0.007 0.000 0.815 123 S CB 1.238 64.439 63.200 0.001 0.000 1.139 123 S HN -0.039 nan 8.310 nan 0.000 0.472 124 A N 0.356 123.197 122.820 0.034 0.000 1.968 124 A HA 0.062 4.384 4.320 0.003 0.000 0.217 124 A C 1.917 179.505 177.584 0.007 0.000 1.169 124 A CA 1.634 53.709 52.037 0.063 0.000 0.638 124 A CB -1.069 18.115 19.000 0.307 0.000 0.812 124 A HN 0.921 nan 8.150 nan 0.000 0.446 125 E N 0.010 120.211 120.200 0.001 0.000 2.051 125 E HA -0.228 4.124 4.350 0.003 0.000 0.192 125 E C 1.235 177.802 176.600 -0.055 0.000 0.991 125 E CA 1.314 57.694 56.400 -0.034 0.000 0.799 125 E CB -0.110 29.568 29.700 -0.037 0.000 0.748 125 E HN 0.531 nan 8.360 nan 0.000 0.449 126 D N 0.499 120.864 120.400 -0.058 0.000 2.104 126 D HA -0.185 4.457 4.640 0.003 0.000 0.194 126 D C 2.030 178.263 176.300 -0.111 0.000 0.994 126 D CA 0.706 54.665 54.000 -0.068 0.000 0.830 126 D CB -0.244 40.522 40.800 -0.057 0.000 0.959 126 D HN 0.162 nan 8.370 nan 0.000 0.452 127 L N 1.240 122.351 121.223 -0.186 0.000 2.012 127 L HA -0.196 4.146 4.340 0.003 0.000 0.210 127 L C 2.550 179.225 176.870 -0.325 0.000 1.073 127 L CA 1.777 56.390 54.840 -0.379 0.000 0.748 127 L CB -0.942 40.719 42.059 -0.663 0.000 0.891 127 L HN 0.060 nan 8.230 nan 0.000 0.431 128 S N -1.794 113.791 115.700 -0.192 0.000 2.447 128 S HA -0.162 4.310 4.470 0.003 0.000 0.233 128 S C 1.855 176.442 174.600 -0.022 0.000 1.006 128 S CA 0.746 58.921 58.200 -0.041 0.000 0.957 128 S CB -0.434 62.776 63.200 0.017 0.000 0.773 128 S HN 0.453 nan 8.310 nan 0.000 0.507 129 K N 0.804 121.177 120.400 -0.045 0.000 2.459 129 K HA 0.091 4.413 4.320 0.003 0.000 0.193 129 K C 0.419 177.000 176.600 -0.032 0.000 1.030 129 K CA 0.311 56.579 56.287 -0.031 0.000 1.026 129 K CB 0.100 32.581 32.500 -0.031 0.000 0.809 129 K HN 0.732 nan 8.250 nan 0.000 0.504 130 Q N -1.585 118.188 119.800 -0.045 0.000 2.495 130 Q HA 0.257 4.599 4.340 0.003 0.000 0.287 130 Q C -0.038 175.918 176.000 -0.073 0.000 1.078 130 Q CA -0.868 54.909 55.803 -0.044 0.000 0.793 130 Q CB 1.392 30.109 28.738 -0.035 0.000 1.459 130 Q HN -0.041 nan 8.270 nan 0.000 0.422 131 T N -3.695 110.818 114.554 -0.068 0.000 3.111 131 T HA 0.220 4.572 4.350 0.003 0.000 0.284 131 T C 0.722 175.400 174.700 -0.037 0.000 0.983 131 T CA 0.213 62.250 62.100 -0.105 0.000 0.900 131 T CB 0.251 69.083 68.868 -0.059 0.000 1.132 131 T HN 0.579 nan 8.240 nan 0.000 0.531 132 E N 1.764 121.955 120.200 -0.014 0.000 2.028 132 E HA 0.176 4.528 4.350 0.003 0.000 0.190 132 E C 0.142 176.762 176.600 0.032 0.000 0.984 132 E CA 0.693 57.099 56.400 0.011 0.000 0.800 132 E CB -0.071 29.634 29.700 0.009 0.000 0.758 132 E HN 0.616 nan 8.360 nan 0.000 0.448 133 I N 1.543 122.135 120.570 0.038 0.000 2.304 133 I HA 0.267 4.439 4.170 0.003 0.000 0.291 133 I C -0.039 176.153 176.117 0.124 0.000 1.018 133 I CA -0.830 60.514 61.300 0.074 0.000 1.260 133 I CB 1.375 39.408 38.000 0.055 0.000 1.390 133 I HN 0.101 nan 8.210 nan 0.000 0.475 134 A N 7.129 130.045 122.820 0.160 0.000 2.425 134 A HA 0.507 4.829 4.320 0.003 0.000 0.242 134 A C -0.834 176.857 177.584 0.178 0.000 1.077 134 A CA 0.197 52.359 52.037 0.208 0.000 0.781 134 A CB 0.172 19.344 19.000 0.288 0.000 1.020 134 A HN 0.716 nan 8.150 nan 0.000 0.494 135 Y N -1.610 118.735 120.300 0.074 0.000 2.482 135 Y HA 0.706 5.259 4.550 0.004 0.000 0.334 135 Y C -0.068 175.812 175.900 -0.033 0.000 1.091 135 Y CA -0.491 57.499 58.100 -0.182 0.000 1.027 135 Y CB 0.723 39.094 38.460 -0.148 0.000 1.306 135 Y HN 1.042 nan 8.280 nan 0.000 0.446 136 G N 0.513 109.325 108.800 0.020 0.000 2.788 136 G HA2 0.675 4.637 3.960 0.003 0.000 0.293 136 G HA3 0.675 4.637 3.960 0.003 0.000 0.293 136 G C -1.212 173.882 174.900 0.323 0.000 1.392 136 G CA -0.468 44.683 45.100 0.086 0.000 0.810 136 G HN 1.125 nan 8.290 nan 0.000 0.508 137 T N -2.556 112.269 114.554 0.452 0.000 2.773 137 T HA 0.676 5.028 4.350 0.003 0.000 0.278 137 T C -0.385 174.719 174.700 0.672 0.000 1.011 137 T CA -0.662 61.744 62.100 0.510 0.000 1.014 137 T CB 1.373 70.509 68.868 0.447 0.000 1.293 137 T HN 0.733 nan 8.240 nan 0.000 0.554 138 L N 1.388 122.925 121.223 0.524 0.000 2.483 138 L HA 0.280 4.622 4.340 0.003 0.000 0.276 138 L C 1.251 178.314 176.870 0.323 0.000 1.213 138 L CA 0.436 55.531 54.840 0.425 0.000 0.843 138 L CB 0.281 42.526 42.059 0.309 0.000 1.107 138 L HN 0.889 nan 8.230 nan 0.000 0.487 139 D N 0.191 120.733 120.400 0.237 0.000 2.371 139 D HA 0.006 4.648 4.640 0.003 0.000 0.221 139 D C -0.129 176.174 176.300 0.004 0.000 0.986 139 D CA 0.986 55.037 54.000 0.085 0.000 0.899 139 D CB 0.241 41.100 40.800 0.099 0.000 0.902 139 D HN 0.599 nan 8.370 nan 0.000 0.530 140 S N -2.738 113.001 115.700 0.064 0.000 2.625 140 S HA 0.755 5.227 4.470 0.003 0.000 0.271 140 S C 0.205 174.842 174.600 0.063 0.000 1.161 140 S CA -0.352 57.872 58.200 0.041 0.000 0.820 140 S CB 1.800 65.028 63.200 0.045 0.000 1.137 140 S HN 0.392 nan 8.310 nan 0.000 0.470 141 G N 0.885 109.709 108.800 0.040 0.000 2.582 141 G HA2 -0.043 3.919 3.960 0.003 0.000 0.222 141 G HA3 -0.043 3.919 3.960 0.003 0.000 0.222 141 G C 0.630 175.540 174.900 0.016 0.000 1.311 141 G CA 0.337 45.457 45.100 0.033 0.000 0.915 141 G HN 1.677 nan 8.290 nan 0.000 0.528 142 S N -1.161 114.536 115.700 -0.005 0.000 2.383 142 S HA -0.081 4.391 4.470 0.003 0.000 0.227 142 S C 2.519 177.114 174.600 -0.008 0.000 1.026 142 S CA 2.733 60.917 58.200 -0.027 0.000 0.981 142 S CB -0.569 62.589 63.200 -0.070 0.000 0.818 142 S HN 0.991 nan 8.310 nan 0.000 0.472 143 T N 1.470 116.037 114.554 0.021 0.000 2.737 143 T HA -0.043 4.309 4.350 0.003 0.000 0.265 143 T C 1.873 176.723 174.700 0.251 0.000 1.038 143 T CA 1.301 63.451 62.100 0.083 0.000 1.144 143 T CB -0.245 68.686 68.868 0.105 0.000 0.866 143 T HN 0.400 nan 8.240 nan 0.000 0.434 144 K N 0.699 121.228 120.400 0.215 0.000 2.097 144 K HA -0.114 4.208 4.320 0.003 0.000 0.206 144 K C 2.413 179.000 176.600 -0.021 0.000 1.049 144 K CA 1.011 57.419 56.287 0.201 0.000 0.933 144 K CB 0.034 32.595 32.500 0.101 0.000 0.717 144 K HN 0.141 nan 8.250 nan 0.000 0.442 145 E N 0.178 120.349 120.200 -0.048 0.000 2.051 145 E HA -0.206 4.146 4.350 0.003 0.000 0.192 145 E C 1.767 178.264 176.600 -0.173 0.000 0.991 145 E CA 1.045 57.364 56.400 -0.134 0.000 0.799 145 E CB -0.295 29.360 29.700 -0.074 0.000 0.748 145 E HN 0.307 nan 8.360 nan 0.000 0.449 146 F N 0.531 120.326 119.950 -0.259 0.000 2.091 146 F HA -0.255 4.274 4.527 0.004 0.000 0.299 146 F C 2.096 177.641 175.800 -0.426 0.000 1.103 146 F CA 1.591 59.365 58.000 -0.377 0.000 1.228 146 F CB -0.546 38.140 39.000 -0.524 0.000 0.984 146 F HN -0.050 nan 8.300 nan 0.000 0.477 147 F N 0.015 119.825 119.950 -0.234 0.000 2.186 147 F HA -0.062 4.467 4.527 0.002 0.000 0.299 147 F C 2.706 178.043 175.800 -0.772 0.000 1.090 147 F CA 1.342 59.161 58.000 -0.301 0.000 1.307 147 F CB -0.586 38.479 39.000 0.108 0.000 1.019 147 F HN -0.160 nan 8.300 nan 0.000 0.489 148 R N 0.410 120.305 120.500 -1.008 0.000 2.081 148 R HA -0.109 4.233 4.340 0.003 0.000 0.235 148 R C 2.189 178.107 176.300 -0.636 0.000 1.131 148 R CA 1.168 56.425 56.100 -1.406 0.000 0.960 148 R CB 0.007 29.731 30.300 -0.959 0.000 0.856 148 R HN 0.112 nan 8.270 nan 0.000 0.436 149 R N -0.028 120.203 120.500 -0.448 0.000 2.210 149 R HA 0.081 4.423 4.340 0.003 0.000 0.203 149 R C 0.926 177.067 176.300 -0.265 0.000 1.010 149 R CA 0.129 56.058 56.100 -0.285 0.000 1.008 149 R CB -0.333 29.824 30.300 -0.239 0.000 0.923 149 R HN 0.012 nan 8.270 nan 0.000 0.469 150 S N 1.638 117.111 115.700 -0.380 0.000 2.563 150 S HA -0.020 4.452 4.470 0.003 0.000 0.294 150 S C 1.024 175.559 174.600 -0.109 0.000 1.279 150 S CA 0.118 58.116 58.200 -0.335 0.000 1.069 150 S CB 0.498 63.436 63.200 -0.435 0.000 0.828 150 S HN 0.062 nan 8.310 nan 0.000 0.497 151 K N 3.433 123.789 120.400 -0.073 0.000 2.374 151 K HA 0.197 4.519 4.320 0.003 0.000 0.196 151 K C 0.075 176.678 176.600 0.005 0.000 1.023 151 K CA -0.020 56.257 56.287 -0.017 0.000 1.103 151 K CB 0.108 32.595 32.500 -0.021 0.000 0.848 151 K HN 0.539 nan 8.250 nan 0.000 0.528 152 I N 1.641 122.222 120.570 0.018 0.000 2.471 152 I HA 0.023 4.195 4.170 0.003 0.000 0.286 152 I C 1.771 177.871 176.117 -0.029 0.000 1.079 152 I CA -0.133 61.163 61.300 -0.007 0.000 1.398 152 I CB 0.624 38.633 38.000 0.016 0.000 1.403 152 I HN -0.003 nan 8.210 nan 0.000 0.530 153 A N 6.838 129.625 122.820 -0.054 0.000 1.903 153 A HA -0.162 4.160 4.320 0.003 0.000 0.219 153 A C 2.213 179.779 177.584 -0.029 0.000 1.191 153 A CA 2.094 54.115 52.037 -0.027 0.000 0.638 153 A CB -0.639 18.338 19.000 -0.038 0.000 0.823 153 A HN 0.594 nan 8.150 nan 0.000 0.451 154 V N -1.185 118.635 119.914 -0.156 0.000 2.295 154 V HA -0.219 3.903 4.120 0.003 0.000 0.246 154 V C 2.333 178.458 176.094 0.051 0.000 1.049 154 V CA 2.108 64.318 62.300 -0.151 0.000 1.024 154 V CB -0.962 30.648 31.823 -0.355 0.000 0.648 154 V HN 0.567 nan 8.190 nan 0.000 0.447 155 F N 0.459 120.532 119.950 0.205 0.000 2.325 155 F HA -0.038 4.490 4.527 0.002 0.000 0.299 155 F C 2.146 178.159 175.800 0.355 0.000 1.090 155 F CA 1.116 59.325 58.000 0.347 0.000 1.392 155 F CB -0.983 38.135 39.000 0.198 0.000 1.053 155 F HN 0.264 nan 8.300 nan 0.000 0.521 156 D N 0.359 120.974 120.400 0.358 0.000 2.144 156 D HA -0.177 4.465 4.640 0.003 0.000 0.200 156 D C 2.227 178.721 176.300 0.322 0.000 0.978 156 D CA 1.168 55.357 54.000 0.315 0.000 0.833 156 D CB -0.040 40.869 40.800 0.182 0.000 0.961 156 D HN 0.144 nan 8.370 nan 0.000 0.470 157 K N -0.641 119.912 120.400 0.254 0.000 2.155 157 K HA -0.058 4.264 4.320 0.003 0.000 0.203 157 K C 2.062 178.840 176.600 0.297 0.000 1.052 157 K CA 0.696 57.112 56.287 0.216 0.000 0.948 157 K CB 0.004 32.589 32.500 0.142 0.000 0.728 157 K HN 0.208 nan 8.250 nan 0.000 0.448 158 M N -0.501 119.338 119.600 0.399 0.000 2.175 158 M HA -0.164 4.318 4.480 0.003 0.000 0.264 158 M C 2.008 178.581 176.300 0.455 0.000 1.063 158 M CA 1.356 56.957 55.300 0.501 0.000 1.119 158 M CB -0.336 32.575 32.600 0.518 0.000 1.377 158 M HN 0.391 nan 8.290 nan 0.000 0.415 159 W N 1.019 122.481 121.300 0.270 0.000 2.409 159 W HA -0.153 4.509 4.660 0.003 0.000 0.299 159 W C 1.576 178.184 176.519 0.149 0.000 1.203 159 W CA 1.549 59.019 57.345 0.208 0.000 1.298 159 W CB -0.243 29.376 29.460 0.265 0.000 1.127 159 W HN 0.135 nan 8.180 nan 0.000 0.528 160 T N 0.559 115.149 114.554 0.059 0.000 2.759 160 T HA -0.317 4.035 4.350 0.003 0.000 0.269 160 T C 1.317 175.944 174.700 -0.122 0.000 1.042 160 T CA 2.029 64.074 62.100 -0.093 0.000 1.140 160 T CB -0.841 68.060 68.868 0.056 0.000 0.864 160 T HN 0.405 nan 8.240 nan 0.000 0.455 161 Y N 1.275 121.501 120.300 -0.124 0.000 2.184 161 Y HA 0.014 4.566 4.550 0.004 0.000 0.290 161 Y C 2.255 177.972 175.900 -0.304 0.000 1.129 161 Y CA 1.133 59.125 58.100 -0.180 0.000 1.144 161 Y CB -0.410 37.964 38.460 -0.144 0.000 0.995 161 Y HN 0.087 nan 8.280 nan 0.000 0.513 162 M N 0.663 119.879 119.600 -0.641 0.000 2.132 162 M HA -0.161 4.321 4.480 0.003 0.000 0.263 162 M C 2.254 178.164 176.300 -0.651 0.000 1.065 162 M CA 2.184 56.995 55.300 -0.815 0.000 1.122 162 M CB -0.299 32.099 32.600 -0.337 0.000 1.365 162 M HN 0.351 nan 8.290 nan 0.000 0.411 163 R N -0.847 119.249 120.500 -0.673 0.000 2.237 163 R HA 0.020 4.362 4.340 0.003 0.000 0.219 163 R C 1.151 177.256 176.300 -0.324 0.000 1.080 163 R CA 1.447 57.218 56.100 -0.550 0.000 0.995 163 R CB -0.371 29.316 30.300 -1.022 0.000 0.875 163 R HN 0.095 nan 8.270 nan 0.000 0.462 164 S N -0.147 115.329 115.700 -0.374 0.000 2.603 164 S HA 0.363 4.835 4.470 0.003 0.000 0.232 164 S C 0.308 174.733 174.600 -0.292 0.000 1.016 164 S CA -0.159 57.883 58.200 -0.263 0.000 0.976 164 S CB 1.055 64.133 63.200 -0.204 0.000 0.921 164 S HN 0.503 nan 8.310 nan 0.000 0.516 165 A N 2.103 124.637 122.820 -0.476 0.000 2.531 165 A HA 0.347 4.669 4.320 0.003 0.000 0.236 165 A C 0.263 177.685 177.584 -0.270 0.000 1.062 165 A CA 0.493 52.229 52.037 -0.502 0.000 0.760 165 A CB 0.207 18.688 19.000 -0.866 0.000 0.995 165 A HN 0.162 nan 8.150 nan 0.000 0.501 166 E N 2.274 122.372 120.200 -0.170 0.000 2.244 166 E HA 0.414 4.766 4.350 0.003 0.000 0.260 166 E C -2.107 174.454 176.600 -0.064 0.000 0.884 166 E CA -1.280 55.059 56.400 -0.101 0.000 0.777 166 E CB 1.500 31.158 29.700 -0.071 0.000 1.197 166 E HN 0.745 nan 8.360 nan 0.000 0.416 167 P HA 0.138 nan 4.420 nan 0.000 0.275 167 P C 0.041 177.272 177.300 -0.115 0.000 1.266 167 P CA -0.492 62.564 63.100 -0.074 0.000 0.793 167 P CB 0.614 32.278 31.700 -0.060 0.000 1.074 168 S N -0.654 114.985 115.700 -0.102 0.000 2.558 168 S HA 0.063 4.535 4.470 0.003 0.000 0.288 168 S C 1.042 175.536 174.600 -0.176 0.000 1.318 168 S CA -0.267 57.859 58.200 -0.124 0.000 1.056 168 S CB -0.135 63.053 63.200 -0.020 0.000 0.853 168 S HN 0.343 nan 8.310 nan 0.000 0.505 169 V N 2.900 122.606 119.914 -0.347 0.000 3.578 169 V HA 0.463 4.585 4.120 0.003 0.000 0.290 169 V C 0.099 176.053 176.094 -0.233 0.000 1.376 169 V CA -0.240 61.888 62.300 -0.287 0.000 1.083 169 V CB -1.125 30.461 31.823 -0.396 0.000 0.911 169 V HN 0.656 nan 8.190 nan 0.000 0.433 170 F N 1.788 121.785 119.950 0.079 0.000 2.385 170 F HA 0.686 5.216 4.527 0.004 0.000 0.336 170 F C 0.304 176.154 175.800 0.084 0.000 1.100 170 F CA -0.794 57.283 58.000 0.129 0.000 1.116 170 F CB 1.718 40.784 39.000 0.110 0.000 1.166 170 F HN 0.042 nan 8.300 nan 0.000 0.511 171 V N 0.723 120.822 119.914 0.309 0.000 2.919 171 V HA 0.568 4.690 4.120 0.003 0.000 0.316 171 V C 0.342 176.534 176.094 0.162 0.000 1.077 171 V CA -1.053 61.334 62.300 0.145 0.000 0.977 171 V CB 2.109 33.941 31.823 0.015 0.000 1.039 171 V HN 0.840 nan 8.190 nan 0.000 0.441 172 R N 0.785 121.344 120.500 0.098 0.000 2.189 172 R HA 0.218 4.560 4.340 0.003 0.000 0.203 172 R C 0.637 176.999 176.300 0.103 0.000 1.012 172 R CA 1.108 57.266 56.100 0.096 0.000 1.015 172 R CB 0.303 30.642 30.300 0.064 0.000 0.938 172 R HN 0.976 nan 8.270 nan 0.000 0.472 173 T N -4.388 110.220 114.554 0.090 0.000 2.883 173 T HA 0.228 4.580 4.350 0.003 0.000 0.296 173 T C 0.870 175.638 174.700 0.113 0.000 1.117 173 T CA -0.802 61.361 62.100 0.105 0.000 1.006 173 T CB 2.075 70.987 68.868 0.074 0.000 1.191 173 T HN -0.209 nan 8.240 nan 0.000 0.508 174 T N 1.287 115.939 114.554 0.163 0.000 2.708 174 T HA -0.039 4.313 4.350 0.003 0.000 0.266 174 T C 2.424 177.183 174.700 0.097 0.000 1.037 174 T CA 1.683 63.906 62.100 0.206 0.000 1.146 174 T CB -0.896 68.119 68.868 0.244 0.000 0.865 174 T HN 0.862 nan 8.240 nan 0.000 0.435 175 A N 1.345 124.212 122.820 0.079 0.000 1.948 175 A HA -0.219 4.103 4.320 0.003 0.000 0.220 175 A C 2.210 179.787 177.584 -0.011 0.000 1.177 175 A CA 2.148 54.211 52.037 0.043 0.000 0.636 175 A CB -0.666 18.360 19.000 0.044 0.000 0.815 175 A HN 0.651 nan 8.150 nan 0.000 0.449 176 E N -0.771 119.409 120.200 -0.034 0.000 2.072 176 E HA -0.075 4.277 4.350 0.003 0.000 0.191 176 E C 2.098 178.585 176.600 -0.189 0.000 0.985 176 E CA 0.944 57.294 56.400 -0.084 0.000 0.801 176 E CB -0.426 29.239 29.700 -0.058 0.000 0.750 176 E HN 0.507 nan 8.360 nan 0.000 0.452 177 G N 0.503 109.101 108.800 -0.337 0.000 2.421 177 G HA2 -0.231 3.731 3.960 0.003 0.000 0.216 177 G HA3 -0.231 3.731 3.960 0.003 0.000 0.216 177 G C 1.652 176.294 174.900 -0.431 0.000 1.171 177 G CA 0.935 45.555 45.100 -0.800 0.000 0.775 177 G HN 0.231 nan 8.290 nan 0.000 0.543 178 V N 1.540 121.346 119.914 -0.179 0.000 2.343 178 V HA -0.121 4.001 4.120 0.003 0.000 0.247 178 V C 3.318 179.421 176.094 0.015 0.000 1.051 178 V CA 2.008 64.324 62.300 0.026 0.000 1.036 178 V CB -0.783 31.093 31.823 0.088 0.000 0.654 178 V HN 0.475 nan 8.190 nan 0.000 0.451 179 A N -0.190 122.615 122.820 -0.026 0.000 1.930 179 A HA -0.237 4.085 4.320 0.003 0.000 0.217 179 A C 2.395 179.958 177.584 -0.036 0.000 1.175 179 A CA 1.940 53.963 52.037 -0.022 0.000 0.627 179 A CB -0.533 18.448 19.000 -0.033 0.000 0.815 179 A HN 0.483 nan 8.150 nan 0.000 0.443 180 R N -0.469 119.977 120.500 -0.090 0.000 2.092 180 R HA -0.068 4.274 4.340 0.003 0.000 0.231 180 R C 1.890 178.203 176.300 0.021 0.000 1.119 180 R CA 1.511 57.519 56.100 -0.153 0.000 0.970 180 R CB -0.324 29.709 30.300 -0.446 0.000 0.864 180 R HN 0.312 nan 8.270 nan 0.000 0.440 181 V N 0.815 120.835 119.914 0.177 0.000 2.295 181 V HA -0.235 3.887 4.120 0.003 0.000 0.246 181 V C 2.278 178.451 176.094 0.132 0.000 1.049 181 V CA 1.956 64.407 62.300 0.252 0.000 1.024 181 V CB -0.455 31.512 31.823 0.240 0.000 0.648 181 V HN 0.364 nan 8.190 nan 0.000 0.447 182 R N -0.230 120.319 120.500 0.082 0.000 2.148 182 R HA -0.044 4.298 4.340 0.003 0.000 0.227 182 R C 2.056 178.379 176.300 0.039 0.000 1.103 182 R CA 0.741 56.874 56.100 0.055 0.000 0.983 182 R CB -0.071 30.252 30.300 0.039 0.000 0.874 182 R HN 0.352 nan 8.270 nan 0.000 0.451 183 K N -0.604 119.812 120.400 0.026 0.000 2.354 183 K HA 0.181 4.503 4.320 0.003 0.000 0.194 183 K C 1.185 177.795 176.600 0.016 0.000 1.038 183 K CA 0.389 56.682 56.287 0.011 0.000 1.052 183 K CB 0.960 33.453 32.500 -0.012 0.000 0.861 183 K HN -0.057 nan 8.250 nan 0.000 0.535 184 S N 1.014 116.736 115.700 0.038 0.000 2.593 184 S HA 0.065 4.537 4.470 0.003 0.000 0.217 184 S C -0.155 174.483 174.600 0.063 0.000 0.966 184 S CA -0.056 58.175 58.200 0.051 0.000 0.914 184 S CB -0.068 63.188 63.200 0.093 0.000 0.776 184 S HN 0.231 nan 8.310 nan 0.000 0.523 185 K N 0.789 121.222 120.400 0.055 0.000 3.419 185 K HA -0.184 4.138 4.320 0.003 0.000 0.272 185 K C 0.736 177.369 176.600 0.056 0.000 0.973 185 K CA 0.206 56.521 56.287 0.048 0.000 0.749 185 K CB -2.281 30.240 32.500 0.034 0.000 1.403 185 K HN 0.534 nan 8.250 nan 0.000 0.456 186 G N -0.049 108.793 108.800 0.070 0.000 2.155 186 G HA2 -0.346 3.616 3.960 0.003 0.000 0.257 186 G HA3 -0.346 3.616 3.960 0.003 0.000 0.257 186 G C 0.594 175.541 174.900 0.078 0.000 0.983 186 G CA 0.679 45.819 45.100 0.067 0.000 0.676 186 G HN 0.332 nan 8.290 nan 0.000 0.528 187 K N -1.126 119.338 120.400 0.106 0.000 2.358 187 K HA 0.268 4.590 4.320 0.003 0.000 0.200 187 K C -0.214 176.510 176.600 0.207 0.000 1.030 187 K CA -0.194 56.166 56.287 0.121 0.000 1.097 187 K CB 0.774 33.333 32.500 0.098 0.000 0.862 187 K HN 0.519 nan 8.250 nan 0.000 0.534 188 Y N 0.596 120.937 120.300 0.068 0.000 2.386 188 Y HA 0.489 5.041 4.550 0.003 0.000 0.334 188 Y C -1.411 174.563 175.900 0.124 0.000 1.002 188 Y CA -1.301 56.855 58.100 0.093 0.000 1.068 188 Y CB 1.539 40.036 38.460 0.062 0.000 1.203 188 Y HN -0.011 nan 8.280 nan 0.000 0.443 189 A N 5.175 127.749 122.820 -0.410 0.000 2.337 189 A HA 0.620 4.942 4.320 0.003 0.000 0.329 189 A C -2.350 174.974 177.584 -0.432 0.000 1.146 189 A CA -0.545 51.335 52.037 -0.262 0.000 0.800 189 A CB 0.698 19.634 19.000 -0.107 0.000 1.220 189 A HN 0.683 nan 8.150 nan 0.000 0.472 190 Y N 2.272 122.428 120.300 -0.240 0.000 2.328 190 Y HA 0.595 5.146 4.550 0.002 0.000 0.336 190 Y C -1.096 174.825 175.900 0.034 0.000 0.960 190 Y CA -1.300 56.754 58.100 -0.077 0.000 1.134 190 Y CB 1.243 39.785 38.460 0.136 0.000 1.166 190 Y HN 0.552 nan 8.280 nan 0.000 0.464 191 L N 8.176 129.262 121.223 -0.229 0.000 2.265 191 L HA 0.566 4.908 4.340 0.003 0.000 0.288 191 L C -0.445 176.143 176.870 -0.470 0.000 1.058 191 L CA -0.240 54.477 54.840 -0.205 0.000 0.809 191 L CB 0.524 42.628 42.059 0.076 0.000 1.179 191 L HN 0.710 nan 8.230 nan 0.000 0.429 192 L N -0.144 120.862 121.223 -0.361 0.000 2.654 192 L HA 0.655 4.997 4.340 0.003 0.000 0.257 192 L C -1.023 175.773 176.870 -0.124 0.000 1.093 192 L CA -1.219 53.444 54.840 -0.296 0.000 0.903 192 L CB 1.487 43.315 42.059 -0.385 0.000 1.520 192 L HN 0.276 nan 8.230 nan 0.000 0.402 193 E N 0.684 120.852 120.200 -0.053 0.000 2.384 193 E HA 0.060 4.412 4.350 0.003 0.000 0.266 193 E C 0.919 177.527 176.600 0.014 0.000 1.012 193 E CA 0.444 56.824 56.400 -0.033 0.000 0.901 193 E CB 1.171 30.887 29.700 0.027 0.000 0.967 193 E HN 0.754 nan 8.360 nan 0.000 0.435 194 S N 2.307 117.988 115.700 -0.033 0.000 2.400 194 S HA -0.256 4.216 4.470 0.003 0.000 0.232 194 S C 1.780 176.435 174.600 0.092 0.000 1.025 194 S CA 1.799 60.000 58.200 0.002 0.000 0.993 194 S CB -0.934 62.232 63.200 -0.057 0.000 0.808 194 S HN 0.704 nan 8.310 nan 0.000 0.478 195 T N -0.218 114.408 114.554 0.120 0.000 2.746 195 T HA -0.055 4.297 4.350 0.003 0.000 0.267 195 T C 1.726 176.727 174.700 0.503 0.000 1.039 195 T CA 1.451 63.714 62.100 0.272 0.000 1.142 195 T CB -0.561 68.508 68.868 0.336 0.000 0.866 195 T HN 0.341 nan 8.240 nan 0.000 0.444 196 M N 2.240 122.072 119.600 0.387 0.000 2.200 196 M HA 0.114 4.596 4.480 0.003 0.000 0.265 196 M C 1.960 178.454 176.300 0.323 0.000 1.066 196 M CA 1.253 56.773 55.300 0.367 0.000 1.127 196 M CB -1.072 31.703 32.600 0.293 0.000 1.379 196 M HN 0.195 nan 8.290 nan 0.000 0.420 197 N N 0.861 119.706 118.700 0.241 0.000 2.069 197 N HA -0.219 4.523 4.740 0.003 0.000 0.191 197 N C 1.485 177.121 175.510 0.210 0.000 1.031 197 N CA 2.034 55.198 53.050 0.190 0.000 0.852 197 N CB -0.319 38.239 38.487 0.118 0.000 1.018 197 N HN 0.737 nan 8.380 nan 0.000 0.423 198 E N -1.642 118.716 120.200 0.264 0.000 2.274 198 E HA -0.193 4.159 4.350 0.003 0.000 0.194 198 E C 1.696 178.508 176.600 0.353 0.000 0.996 198 E CA 0.556 57.132 56.400 0.293 0.000 0.840 198 E CB -0.555 29.320 29.700 0.292 0.000 0.772 198 E HN 0.512 nan 8.360 nan 0.000 0.491 199 Y N 2.032 122.482 120.300 0.249 0.000 2.184 199 Y HA -0.093 4.459 4.550 0.005 0.000 0.290 199 Y C 2.102 177.968 175.900 -0.055 0.000 1.129 199 Y CA 1.117 59.163 58.100 -0.090 0.000 1.144 199 Y CB -0.032 38.221 38.460 -0.346 0.000 0.995 199 Y HN -0.060 nan 8.280 nan 0.000 0.513 200 I N 0.789 121.343 120.570 -0.025 0.000 2.361 200 I HA -0.262 3.910 4.170 0.003 0.000 0.251 200 I C 2.332 178.406 176.117 -0.072 0.000 1.133 200 I CA 1.623 62.870 61.300 -0.088 0.000 1.413 200 I CB -1.331 36.715 38.000 0.077 0.000 1.073 200 I HN 0.404 nan 8.210 nan 0.000 0.424 201 E N 0.626 120.832 120.200 0.010 0.000 2.267 201 E HA -0.221 4.131 4.350 0.003 0.000 0.197 201 E C 1.474 178.075 176.600 0.001 0.000 0.998 201 E CA 0.893 57.314 56.400 0.036 0.000 0.830 201 E CB 0.243 30.002 29.700 0.098 0.000 0.751 201 E HN 0.435 nan 8.360 nan 0.000 0.491 202 Q N 0.214 119.969 119.800 -0.074 0.000 2.280 202 Q HA 0.105 4.447 4.340 0.003 0.000 0.201 202 Q C -0.191 175.695 176.000 -0.190 0.000 0.890 202 Q CA 0.165 55.910 55.803 -0.096 0.000 0.947 202 Q CB 0.669 29.347 28.738 -0.101 0.000 1.081 202 Q HN 0.052 nan 8.270 nan 0.000 0.502 203 R N 0.898 121.264 120.500 -0.223 0.000 2.532 203 R HA 0.368 4.710 4.340 0.003 0.000 0.295 203 R C 0.107 176.350 176.300 -0.096 0.000 0.968 203 R CA -0.549 55.425 56.100 -0.210 0.000 0.916 203 R CB 1.287 31.422 30.300 -0.275 0.000 1.124 203 R HN -0.033 nan 8.270 nan 0.000 0.463 204 K N 2.671 123.031 120.400 -0.067 0.000 2.414 204 K HA 0.062 4.384 4.320 0.003 0.000 0.272 204 K C -1.440 175.147 176.600 -0.022 0.000 0.993 204 K CA -0.977 55.292 56.287 -0.031 0.000 0.964 204 K CB 0.455 32.943 32.500 -0.020 0.000 0.925 204 K HN 0.302 nan 8.250 nan 0.000 0.487 205 P HA 0.160 nan 4.420 nan 0.000 0.253 205 P C -0.814 176.488 177.300 0.002 0.000 1.459 205 P CA -0.181 62.918 63.100 -0.001 0.000 0.908 205 P CB -0.297 31.406 31.700 0.005 0.000 1.470 206 c N 0.956 119.555 118.600 -0.002 0.000 4.350 206 c HA -0.112 4.460 4.570 0.003 0.000 0.302 206 c C 1.081 175.182 174.090 0.017 0.000 1.390 206 c CA 1.023 57.355 56.329 0.005 0.000 2.016 206 c CB -2.954 39.561 42.510 0.008 0.000 1.271 206 c HN 0.526 nan 8.230 nan 0.000 0.760 207 D N -0.537 119.876 120.400 0.021 0.000 2.398 207 D HA 0.170 4.812 4.640 0.003 0.000 0.210 207 D C 0.621 176.946 176.300 0.041 0.000 1.094 207 D CA 0.780 54.798 54.000 0.030 0.000 0.839 207 D CB -0.009 40.809 40.800 0.029 0.000 0.963 207 D HN 0.694 nan 8.370 nan 0.000 0.506 208 T N -2.431 112.150 114.554 0.045 0.000 2.950 208 T HA 0.680 5.032 4.350 0.003 0.000 0.288 208 T C -0.208 174.527 174.700 0.059 0.000 1.035 208 T CA -0.986 61.151 62.100 0.061 0.000 1.028 208 T CB 2.325 71.239 68.868 0.076 0.000 1.109 208 T HN 0.106 nan 8.240 nan 0.000 0.514 209 M N 1.282 120.921 119.600 0.065 0.000 2.433 209 M HA 0.501 4.983 4.480 0.003 0.000 0.290 209 M C -1.467 174.872 176.300 0.064 0.000 1.173 209 M CA -0.762 54.575 55.300 0.061 0.000 0.905 209 M CB 2.313 34.941 32.600 0.047 0.000 1.692 209 M HN 0.818 nan 8.290 nan 0.000 0.462 210 K N 4.069 124.509 120.400 0.067 0.000 2.248 210 K HA 0.623 4.945 4.320 0.003 0.000 0.281 210 K C -1.348 175.277 176.600 0.042 0.000 1.054 210 K CA -0.601 55.722 56.287 0.061 0.000 0.903 210 K CB 0.880 33.427 32.500 0.078 0.000 1.077 210 K HN 0.569 nan 8.250 nan 0.000 0.474 211 V N 0.466 120.397 119.914 0.028 0.000 2.914 211 V HA 0.908 5.030 4.120 0.003 0.000 0.314 211 V C 0.031 176.131 176.094 0.010 0.000 1.084 211 V CA -0.076 62.234 62.300 0.017 0.000 0.963 211 V CB 0.981 32.810 31.823 0.011 0.000 1.025 211 V HN 1.038 nan 8.190 nan 0.000 0.432 212 G N 1.090 109.895 108.800 0.008 0.000 2.755 212 G HA2 0.362 4.324 3.960 0.003 0.000 0.686 212 G HA3 0.362 4.324 3.960 0.003 0.000 0.686 212 G C 0.193 175.095 174.900 0.003 0.000 1.427 212 G CA -0.127 44.978 45.100 0.008 0.000 0.873 212 G HN 2.164 nan 8.290 nan 0.000 0.580 213 G N 0.222 109.025 108.800 0.004 0.000 2.572 213 G HA2 0.482 4.444 3.960 0.003 0.000 0.261 213 G HA3 0.482 4.444 3.960 0.003 0.000 0.261 213 G C 0.302 175.186 174.900 -0.026 0.000 1.197 213 G CA -0.152 44.942 45.100 -0.010 0.000 0.870 213 G HN 0.885 nan 8.290 nan 0.000 0.548 214 N N -0.149 118.515 118.700 -0.059 0.000 2.458 214 N HA 0.024 4.766 4.740 0.003 0.000 0.258 214 N C 1.506 176.935 175.510 -0.135 0.000 1.219 214 N CA -0.207 52.774 53.050 -0.115 0.000 0.902 214 N CB 1.364 39.766 38.487 -0.142 0.000 1.076 214 N HN 0.349 nan 8.380 nan 0.000 0.455 215 L N 0.089 121.163 121.223 -0.248 0.000 2.209 215 L HA 0.008 4.350 4.340 0.003 0.000 0.207 215 L C 0.702 177.275 176.870 -0.495 0.000 1.094 215 L CA 0.804 55.439 54.840 -0.341 0.000 0.790 215 L CB -0.264 41.414 42.059 -0.635 0.000 0.932 215 L HN 0.604 nan 8.230 nan 0.000 0.447 216 D N -0.972 119.058 120.400 -0.616 0.000 2.781 216 D HA 0.380 5.022 4.640 0.003 0.000 0.295 216 D C -0.657 175.444 176.300 -0.331 0.000 1.143 216 D CA -0.474 53.228 54.000 -0.496 0.000 1.076 216 D CB 1.524 41.861 40.800 -0.773 0.000 1.444 216 D HN -0.077 nan 8.370 nan 0.000 0.567 217 S N -1.697 113.845 115.700 -0.264 0.000 2.548 217 S HA 0.710 5.182 4.470 0.003 0.000 0.276 217 S C -0.603 173.856 174.600 -0.235 0.000 1.129 217 S CA -0.883 57.176 58.200 -0.234 0.000 0.931 217 S CB 2.176 65.270 63.200 -0.176 0.000 1.068 217 S HN 0.890 nan 8.310 nan 0.000 0.480 218 K N 0.924 121.158 120.400 -0.277 0.000 2.367 218 K HA 0.880 5.202 4.320 0.003 0.000 0.272 218 K C -0.539 175.839 176.600 -0.369 0.000 1.046 218 K CA -1.169 54.943 56.287 -0.293 0.000 0.895 218 K CB 1.139 33.464 32.500 -0.292 0.000 1.512 218 K HN 0.915 nan 8.250 nan 0.000 0.433 219 G N -0.099 108.458 108.800 -0.404 0.000 2.690 219 G HA2 0.555 4.517 3.960 0.003 0.000 0.293 219 G HA3 0.555 4.517 3.960 0.003 0.000 0.293 219 G C -1.966 172.635 174.900 -0.498 0.000 1.399 219 G CA -0.619 44.188 45.100 -0.488 0.000 0.890 219 G HN 0.305 nan 8.290 nan 0.000 0.485 220 Y N -0.112 119.891 120.300 -0.495 0.000 2.323 220 Y HA 0.665 5.217 4.550 0.003 0.000 0.331 220 Y C 0.918 176.515 175.900 -0.505 0.000 1.092 220 Y CA -0.935 56.837 58.100 -0.547 0.000 1.150 220 Y CB 2.016 40.012 38.460 -0.773 0.000 1.200 220 Y HN 0.680 nan 8.280 nan 0.000 0.472 221 G N 2.741 111.582 108.800 0.068 0.000 2.519 221 G HA2 0.593 4.555 3.960 0.003 0.000 0.307 221 G HA3 0.593 4.555 3.960 0.003 0.000 0.307 221 G C -1.251 174.032 174.900 0.639 0.000 1.266 221 G CA -0.827 44.487 45.100 0.357 0.000 0.970 221 G HN 0.394 nan 8.290 nan 0.000 0.481 222 I N 1.278 122.170 120.570 0.537 0.000 2.441 222 I HA 0.446 4.618 4.170 0.003 0.000 0.287 222 I C 0.711 176.932 176.117 0.172 0.000 1.049 222 I CA -0.510 60.966 61.300 0.293 0.000 1.381 222 I CB 0.841 38.930 38.000 0.148 0.000 1.409 222 I HN 0.512 nan 8.210 nan 0.000 0.523 223 A N 5.582 128.399 122.820 -0.004 0.000 2.350 223 A HA 0.873 5.195 4.320 0.003 0.000 0.324 223 A C -0.021 177.434 177.584 -0.215 0.000 1.118 223 A CA -0.388 51.488 52.037 -0.270 0.000 0.783 223 A CB 1.409 20.068 19.000 -0.568 0.000 1.236 223 A HN 0.778 nan 8.150 nan 0.000 0.457 224 T N -0.440 113.968 114.554 -0.242 0.000 2.883 224 T HA 0.785 5.137 4.350 0.003 0.000 0.296 224 T C -3.185 171.380 174.700 -0.224 0.000 1.117 224 T CA -2.083 59.900 62.100 -0.194 0.000 1.006 224 T CB 1.506 70.292 68.868 -0.138 0.000 1.191 224 T HN 0.315 nan 8.240 nan 0.000 0.508 225 P HA 0.209 nan 4.420 nan 0.000 0.270 225 P C -0.431 176.772 177.300 -0.161 0.000 1.223 225 P CA -0.550 62.434 63.100 -0.194 0.000 0.785 225 P CB 0.361 31.965 31.700 -0.159 0.000 0.923 226 K N 1.399 121.703 120.400 -0.158 0.000 2.416 226 K HA 0.233 4.555 4.320 0.003 0.000 0.283 226 K C 1.189 177.736 176.600 -0.087 0.000 1.037 226 K CA 0.967 57.183 56.287 -0.118 0.000 0.995 226 K CB -0.476 31.957 32.500 -0.111 0.000 0.938 226 K HN 0.878 nan 8.250 nan 0.000 0.475 227 G N 1.872 110.630 108.800 -0.069 0.000 2.159 227 G HA2 -0.279 3.683 3.960 0.003 0.000 0.256 227 G HA3 -0.279 3.683 3.960 0.003 0.000 0.256 227 G C 0.217 175.085 174.900 -0.054 0.000 0.977 227 G CA 0.438 45.507 45.100 -0.052 0.000 0.652 227 G HN 0.582 nan 8.290 nan 0.000 0.531 228 S N 0.292 115.952 115.700 -0.068 0.000 2.549 228 S HA 0.485 4.957 4.470 0.003 0.000 0.279 228 S C 1.878 176.445 174.600 -0.055 0.000 1.321 228 S CA 0.843 59.001 58.200 -0.070 0.000 1.054 228 S CB 0.845 63.989 63.200 -0.093 0.000 0.899 228 S HN 1.431 nan 8.310 nan 0.000 0.497 229 S N 4.397 120.067 115.700 -0.050 0.000 2.555 229 S HA -0.020 4.452 4.470 0.003 0.000 0.230 229 S C 1.369 175.951 174.600 -0.031 0.000 0.978 229 S CA 0.259 58.438 58.200 -0.034 0.000 0.934 229 S CB -0.239 62.943 63.200 -0.029 0.000 0.766 229 S HN 0.646 nan 8.310 nan 0.000 0.533 230 L N 1.692 122.883 121.223 -0.054 0.000 2.477 230 L HA 0.425 4.767 4.340 0.003 0.000 0.220 230 L C 2.265 179.124 176.870 -0.018 0.000 1.106 230 L CA 0.894 55.703 54.840 -0.052 0.000 0.851 230 L CB -0.849 41.128 42.059 -0.137 0.000 0.994 230 L HN 0.370 nan 8.230 nan 0.000 0.462 231 G N -0.467 108.316 108.800 -0.028 0.000 2.446 231 G HA2 -0.350 3.612 3.960 0.003 0.000 0.217 231 G HA3 -0.350 3.612 3.960 0.003 0.000 0.217 231 G C 1.490 176.400 174.900 0.016 0.000 1.168 231 G CA 0.909 46.001 45.100 -0.015 0.000 0.771 231 G HN 0.482 nan 8.290 nan 0.000 0.551 232 N N 0.891 119.603 118.700 0.020 0.000 2.084 232 N HA -0.096 4.646 4.740 0.003 0.000 0.190 232 N C 2.580 178.127 175.510 0.061 0.000 1.030 232 N CA 1.240 54.311 53.050 0.035 0.000 0.849 232 N CB -0.149 38.354 38.487 0.028 0.000 1.012 232 N HN 0.249 nan 8.380 nan 0.000 0.423 233 A N 0.780 123.647 122.820 0.080 0.000 1.933 233 A HA -0.056 4.266 4.320 0.003 0.000 0.218 233 A C 2.415 180.094 177.584 0.158 0.000 1.175 233 A CA 1.085 53.206 52.037 0.139 0.000 0.628 233 A CB -0.679 18.406 19.000 0.142 0.000 0.814 233 A HN 0.217 nan 8.150 nan 0.000 0.444 234 V N 0.777 120.759 119.914 0.115 0.000 2.427 234 V HA -0.231 3.891 4.120 0.003 0.000 0.248 234 V C 2.431 178.556 176.094 0.051 0.000 1.051 234 V CA 2.222 64.578 62.300 0.092 0.000 1.048 234 V CB -1.010 30.857 31.823 0.073 0.000 0.666 234 V HN 0.757 nan 8.190 nan 0.000 0.456 235 N N 0.457 119.188 118.700 0.053 0.000 2.084 235 N HA -0.138 4.604 4.740 0.003 0.000 0.190 235 N C 1.664 177.188 175.510 0.022 0.000 1.030 235 N CA 1.671 54.750 53.050 0.048 0.000 0.849 235 N CB -0.294 38.222 38.487 0.048 0.000 1.012 235 N HN 0.439 nan 8.380 nan 0.000 0.423 236 L N -0.333 120.904 121.223 0.024 0.000 2.141 236 L HA -0.042 4.300 4.340 0.003 0.000 0.209 236 L C 2.433 179.216 176.870 -0.145 0.000 1.094 236 L CA 1.050 55.889 54.840 -0.001 0.000 0.763 236 L CB -0.630 41.477 42.059 0.080 0.000 0.908 236 L HN 0.226 nan 8.230 nan 0.000 0.437 237 A N -0.049 122.625 122.820 -0.243 0.000 1.877 237 A HA -0.148 4.174 4.320 0.003 0.000 0.216 237 A C 2.359 179.794 177.584 -0.248 0.000 1.186 237 A CA 1.774 53.495 52.037 -0.527 0.000 0.620 237 A CB -0.832 17.982 19.000 -0.311 0.000 0.822 237 A HN 0.165 nan 8.150 nan 0.000 0.443 238 V N 0.264 120.121 119.914 -0.095 0.000 2.287 238 V HA -0.284 3.838 4.120 0.003 0.000 0.248 238 V C 2.596 178.688 176.094 -0.002 0.000 1.053 238 V CA 2.064 64.359 62.300 -0.008 0.000 1.027 238 V CB -0.824 31.049 31.823 0.082 0.000 0.646 238 V HN 0.572 nan 8.190 nan 0.000 0.447 239 L N -0.285 120.929 121.223 -0.014 0.000 2.042 239 L HA -0.236 4.106 4.340 0.003 0.000 0.210 239 L C 2.603 179.457 176.870 -0.027 0.000 1.076 239 L CA 2.050 56.886 54.840 -0.008 0.000 0.749 239 L CB -0.658 41.398 42.059 -0.005 0.000 0.893 239 L HN 0.325 nan 8.230 nan 0.000 0.432 240 K N 0.677 121.032 120.400 -0.076 0.000 2.057 240 K HA -0.170 4.152 4.320 0.003 0.000 0.207 240 K C 2.144 178.711 176.600 -0.055 0.000 1.049 240 K CA 1.283 57.524 56.287 -0.077 0.000 0.931 240 K CB -0.069 32.337 32.500 -0.157 0.000 0.714 240 K HN 0.223 nan 8.250 nan 0.000 0.440 241 L N 0.917 122.097 121.223 -0.071 0.000 2.141 241 L HA -0.158 4.184 4.340 0.003 0.000 0.209 241 L C 2.246 179.119 176.870 0.004 0.000 1.094 241 L CA 0.988 55.806 54.840 -0.037 0.000 0.763 241 L CB -0.473 41.555 42.059 -0.051 0.000 0.908 241 L HN 0.306 nan 8.230 nan 0.000 0.437 242 N N 0.357 119.068 118.700 0.018 0.000 2.216 242 N HA -0.183 4.559 4.740 0.003 0.000 0.183 242 N C 1.724 177.247 175.510 0.022 0.000 1.017 242 N CA 1.265 54.337 53.050 0.037 0.000 0.861 242 N CB 0.124 38.638 38.487 0.044 0.000 0.986 242 N HN 0.289 nan 8.380 nan 0.000 0.428 243 E N -0.486 119.719 120.200 0.010 0.000 2.285 243 E HA -0.058 4.294 4.350 0.003 0.000 0.194 243 E C 1.462 178.067 176.600 0.009 0.000 0.997 243 E CA 0.498 56.903 56.400 0.008 0.000 0.845 243 E CB 0.048 29.751 29.700 0.004 0.000 0.782 243 E HN 0.534 nan 8.360 nan 0.000 0.491 244 Q N -0.697 119.107 119.800 0.008 0.000 2.451 244 Q HA 0.043 4.385 4.340 0.003 0.000 0.206 244 Q C 0.934 176.943 176.000 0.015 0.000 0.947 244 Q CA 0.488 56.297 55.803 0.010 0.000 0.937 244 Q CB 0.770 29.512 28.738 0.007 0.000 1.025 244 Q HN 0.383 nan 8.270 nan 0.000 0.511 245 G N 0.679 109.491 108.800 0.021 0.000 2.143 245 G HA2 -0.248 3.714 3.960 0.003 0.000 0.249 245 G HA3 -0.248 3.714 3.960 0.003 0.000 0.249 245 G C 0.553 175.476 174.900 0.039 0.000 0.981 245 G CA 0.121 45.238 45.100 0.029 0.000 0.665 245 G HN 0.330 nan 8.290 nan 0.000 0.528 246 L N 0.135 121.377 121.223 0.032 0.000 2.056 246 L HA 0.191 4.533 4.340 0.003 0.000 0.207 246 L C 2.895 179.796 176.870 0.051 0.000 1.078 246 L CA 2.193 57.050 54.840 0.028 0.000 0.749 246 L CB -0.863 41.197 42.059 0.002 0.000 0.901 246 L HN 0.483 nan 8.230 nan 0.000 0.433 247 L N -0.825 120.444 121.223 0.077 0.000 2.141 247 L HA -0.200 4.142 4.340 0.003 0.000 0.209 247 L C 2.154 179.150 176.870 0.210 0.000 1.094 247 L CA 0.994 55.929 54.840 0.158 0.000 0.763 247 L CB -0.570 41.612 42.059 0.204 0.000 0.908 247 L HN 0.243 nan 8.230 nan 0.000 0.437 248 D N 0.060 120.541 120.400 0.136 0.000 2.149 248 D HA -0.146 4.496 4.640 0.003 0.000 0.201 248 D C 2.130 178.515 176.300 0.141 0.000 0.972 248 D CA 0.946 55.018 54.000 0.120 0.000 0.835 248 D CB 0.101 40.943 40.800 0.070 0.000 0.966 248 D HN 0.213 nan 8.370 nan 0.000 0.476 249 K N 0.214 120.686 120.400 0.121 0.000 2.103 249 K HA -0.085 4.237 4.320 0.003 0.000 0.204 249 K C 2.007 178.709 176.600 0.169 0.000 1.052 249 K CA 0.304 56.660 56.287 0.116 0.000 0.945 249 K CB 0.048 32.590 32.500 0.071 0.000 0.722 249 K HN -0.023 nan 8.250 nan 0.000 0.443 250 L N 1.438 122.784 121.223 0.205 0.000 2.056 250 L HA -0.159 4.183 4.340 0.003 0.000 0.207 250 L C 2.264 179.520 176.870 0.644 0.000 1.078 250 L CA 1.645 56.681 54.840 0.328 0.000 0.749 250 L CB -0.600 41.491 42.059 0.053 0.000 0.901 250 L HN 0.035 nan 8.230 nan 0.000 0.433 251 K N 0.032 120.768 120.400 0.560 0.000 2.009 251 K HA -0.228 4.094 4.320 0.003 0.000 0.210 251 K C 2.009 178.854 176.600 0.408 0.000 1.049 251 K CA 1.881 58.377 56.287 0.348 0.000 0.929 251 K CB -0.491 32.028 32.500 0.030 0.000 0.714 251 K HN 0.244 nan 8.250 nan 0.000 0.440 252 N N 0.388 119.297 118.700 0.348 0.000 2.223 252 N HA -0.168 4.574 4.740 0.003 0.000 0.185 252 N C 1.565 177.271 175.510 0.326 0.000 1.016 252 N CA 1.446 54.736 53.050 0.400 0.000 0.863 252 N CB -0.057 38.579 38.487 0.249 0.000 0.983 252 N HN 0.330 nan 8.380 nan 0.000 0.429 253 K N -0.943 119.589 120.400 0.220 0.000 2.025 253 K HA -0.128 4.194 4.320 0.003 0.000 0.207 253 K C 1.333 177.884 176.600 -0.082 0.000 1.049 253 K CA 1.429 57.702 56.287 -0.023 0.000 0.933 253 K CB -0.251 32.125 32.500 -0.208 0.000 0.714 253 K HN 0.291 nan 8.250 nan 0.000 0.438 254 W N -0.861 120.625 121.300 0.310 0.000 2.737 254 W HA 0.075 4.737 4.660 0.003 0.000 0.262 254 W C 1.917 178.494 176.519 0.097 0.000 1.282 254 W CA -0.531 56.924 57.345 0.184 0.000 1.386 254 W CB 0.063 29.606 29.460 0.139 0.000 1.099 254 W HN 0.186 nan 8.180 nan 0.000 0.621 255 W N -1.831 119.536 121.300 0.112 0.000 2.601 255 W HA -0.043 4.617 4.660 0.001 0.000 0.292 255 W C 1.440 177.762 176.519 -0.328 0.000 1.153 255 W CA 1.014 58.251 57.345 -0.179 0.000 1.448 255 W CB -0.703 28.388 29.460 -0.616 0.000 1.113 255 W HN -0.083 nan 8.180 nan 0.000 0.548 256 Y N -0.285 120.221 120.300 0.343 0.000 2.559 256 Y HA 0.030 4.583 4.550 0.004 0.000 0.279 256 Y C 2.037 177.998 175.900 0.103 0.000 1.117 256 Y CA 0.288 58.501 58.100 0.187 0.000 1.263 256 Y CB -0.944 37.612 38.460 0.160 0.000 1.230 256 Y HN -0.253 nan 8.280 nan 0.000 0.528 257 D N 0.745 121.276 120.400 0.218 0.000 2.144 257 D HA -0.097 4.545 4.640 0.003 0.000 0.200 257 D C 1.064 177.382 176.300 0.031 0.000 0.978 257 D CA 1.353 55.406 54.000 0.089 0.000 0.833 257 D CB -0.106 40.709 40.800 0.025 0.000 0.961 257 D HN 0.300 nan 8.370 nan 0.000 0.470 258 K N 0.451 120.862 120.400 0.017 0.000 2.410 258 K HA 0.233 4.555 4.320 0.003 0.000 0.200 258 K C 0.884 177.499 176.600 0.026 0.000 1.023 258 K CA -0.314 55.973 56.287 0.001 0.000 1.149 258 K CB 1.034 33.520 32.500 -0.023 0.000 0.859 258 K HN -0.039 nan 8.250 nan 0.000 0.514 259 G N 1.001 109.827 108.800 0.044 0.000 2.594 259 G HA2 -0.036 3.925 3.960 0.003 0.000 0.243 259 G HA3 -0.036 3.925 3.960 0.003 0.000 0.243 259 G C 0.072 174.978 174.900 0.009 0.000 1.229 259 G CA -0.298 44.813 45.100 0.018 0.000 0.843 259 G HN 0.248 nan 8.290 nan 0.000 0.578 260 E N -0.545 119.643 120.200 -0.019 0.000 2.526 260 E HA 0.126 4.478 4.350 0.003 0.000 0.208 260 E C 0.233 176.833 176.600 0.000 0.000 0.997 260 E CA -0.260 56.132 56.400 -0.013 0.000 0.961 260 E CB 0.561 30.241 29.700 -0.033 0.000 1.030 260 E HN 0.376 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.608 118.600 0.013 0.000 2.653 261 c HA 0.000 4.572 4.570 0.003 0.000 0.325 261 c CA 0.000 56.343 56.329 0.024 0.000 1.963 261 c CB 0.000 42.525 42.510 0.026 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568