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 2hii_1_X DATA FIRST_RESID 2 DATA SEQUENCE FKIVYPNAKD FFSFINSITN VTDSIILNFT EDGIFSRHLT EDKVLXAIXR DATA SEQUENCE IPKDVLSEYS IDSPTSVKLD VSSVKKILSK ASSKKATIEL TETDSGLKII DATA SEQUENCE IRDEKSGAKS TIYIKAEKGQ VEQLTEPKVN LAVNFTTDES VLNVIAADVT DATA SEQUENCE LVGEEXRIST EEDKIKIEAG EEGKRYVAFL XKDKPLKELS IDTSASSSYS DATA SEQUENCE AEXFKDAVKG LRGFSAPTXV SFGENLPXKI DVEAVSGGHX IFWIAPRL 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.746 175.800 -0.090 0.000 0.967 2 F CA 0.000 57.957 58.000 -0.072 0.000 1.383 2 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 3 K N 3.889 124.373 120.400 0.140 0.000 2.535 3 K HA 0.834 5.151 4.320 -0.004 0.000 0.250 3 K C -2.305 174.344 176.600 0.082 0.000 0.948 3 K CA -0.472 55.854 56.287 0.066 0.000 0.796 3 K CB 1.786 34.291 32.500 0.008 0.000 1.216 3 K HN 0.736 nan 8.250 nan 0.000 0.432 4 I N 3.834 124.434 120.570 0.051 0.000 2.533 4 I HA 0.393 4.561 4.170 -0.004 0.000 0.290 4 I C -1.253 174.859 176.117 -0.008 0.000 1.056 4 I CA -0.770 60.551 61.300 0.035 0.000 1.057 4 I CB 2.342 40.268 38.000 -0.123 0.000 1.240 4 I HN 0.290 nan 8.210 nan 0.000 0.423 5 V N 6.357 126.281 119.914 0.016 0.000 2.482 5 V HA 0.355 4.472 4.120 -0.004 0.000 0.295 5 V C -1.286 174.828 176.094 0.033 0.000 1.026 5 V CA -0.771 61.525 62.300 -0.006 0.000 0.856 5 V CB 1.549 33.367 31.823 -0.007 0.000 1.001 5 V HN 0.529 nan 8.190 nan 0.000 0.424 6 Y N 8.307 128.527 120.300 -0.133 0.000 2.352 6 Y HA 0.534 5.081 4.550 -0.004 0.000 0.339 6 Y C -1.599 174.280 175.900 -0.035 0.000 0.992 6 Y CA -2.157 55.902 58.100 -0.068 0.000 1.100 6 Y CB 2.793 41.212 38.460 -0.068 0.000 1.192 6 Y HN 0.454 nan 8.280 nan 0.000 0.458 7 P HA -0.138 nan 4.420 nan 0.000 0.222 7 P C -0.657 176.561 177.300 -0.137 0.000 1.147 7 P CA 1.207 64.152 63.100 -0.258 0.000 0.790 7 P CB 0.426 31.944 31.700 -0.304 0.000 0.780 8 N N -0.828 117.836 118.700 -0.060 0.000 2.519 8 N HA 0.319 5.056 4.740 -0.004 0.000 0.286 8 N C 0.738 176.438 175.510 0.317 0.000 1.079 8 N CA -0.167 52.954 53.050 0.119 0.000 0.878 8 N CB 1.796 40.330 38.487 0.078 0.000 1.375 8 N HN -0.270 nan 8.380 nan 0.000 0.514 9 A N 4.170 127.101 122.820 0.186 0.000 1.908 9 A HA -0.141 4.176 4.320 -0.004 0.000 0.218 9 A C 2.063 179.791 177.584 0.239 0.000 1.181 9 A CA 1.196 53.349 52.037 0.194 0.000 0.627 9 A CB -0.164 18.865 19.000 0.049 0.000 0.818 9 A HN 0.655 nan 8.150 nan 0.000 0.445 10 K N -0.280 120.203 120.400 0.137 0.000 2.025 10 K HA -0.139 4.178 4.320 -0.004 0.000 0.207 10 K C 1.630 178.276 176.600 0.077 0.000 1.049 10 K CA 1.542 57.881 56.287 0.087 0.000 0.933 10 K CB -0.585 31.922 32.500 0.012 0.000 0.714 10 K HN 0.414 nan 8.250 nan 0.000 0.438 11 D N 0.241 120.694 120.400 0.089 0.000 2.133 11 D HA -0.169 4.468 4.640 -0.004 0.000 0.195 11 D C 1.711 178.032 176.300 0.036 0.000 0.997 11 D CA 0.777 54.774 54.000 -0.005 0.000 0.840 11 D CB -0.261 40.670 40.800 0.219 0.000 0.947 11 D HN 0.074 nan 8.370 nan 0.000 0.452 12 F N -0.262 119.789 119.950 0.168 0.000 2.126 12 F HA -0.171 4.353 4.527 -0.004 0.000 0.299 12 F C 1.982 177.929 175.800 0.244 0.000 1.096 12 F CA 1.129 59.232 58.000 0.171 0.000 1.255 12 F CB -0.253 38.845 39.000 0.164 0.000 0.997 12 F HN -0.106 nan 8.300 nan 0.000 0.479 13 F N -0.065 119.948 119.950 0.104 0.000 2.558 13 F HA -0.043 4.482 4.527 -0.003 0.000 0.298 13 F C 2.529 178.282 175.800 -0.078 0.000 1.119 13 F CA 0.921 58.928 58.000 0.011 0.000 1.451 13 F CB -0.835 38.209 39.000 0.074 0.000 1.091 13 F HN -0.154 nan 8.300 nan 0.000 0.563 14 S N 0.050 115.692 115.700 -0.096 0.000 2.370 14 S HA -0.219 4.248 4.470 -0.004 0.000 0.226 14 S C 1.984 176.526 174.600 -0.097 0.000 1.033 14 S CA 1.459 59.500 58.200 -0.265 0.000 1.011 14 S CB -0.701 62.007 63.200 -0.821 0.000 0.852 14 S HN 0.337 nan 8.310 nan 0.000 0.457 15 F N 1.451 121.386 119.950 -0.024 0.000 2.075 15 F HA -0.117 4.408 4.527 -0.003 0.000 0.297 15 F C 2.244 177.888 175.800 -0.260 0.000 1.113 15 F CA 0.714 58.661 58.000 -0.089 0.000 1.218 15 F CB -0.393 38.420 39.000 -0.311 0.000 0.984 15 F HN 0.165 nan 8.300 nan 0.000 0.472 16 I N 0.246 120.645 120.570 -0.285 0.000 2.286 16 I HA -0.277 3.890 4.170 -0.004 0.000 0.248 16 I C 1.933 177.847 176.117 -0.339 0.000 1.115 16 I CA 1.349 62.341 61.300 -0.512 0.000 1.392 16 I CB -1.340 35.948 38.000 -1.188 0.000 1.065 16 I HN 0.256 nan 8.210 nan 0.000 0.418 17 N N 0.803 119.368 118.700 -0.224 0.000 2.142 17 N HA -0.104 4.633 4.740 -0.004 0.000 0.186 17 N C 2.028 177.515 175.510 -0.039 0.000 1.023 17 N CA 1.247 54.241 53.050 -0.093 0.000 0.852 17 N CB -0.182 38.300 38.487 -0.007 0.000 0.998 17 N HN 0.234 nan 8.380 nan 0.000 0.424 18 S N 1.627 117.341 115.700 0.024 0.000 2.382 18 S HA -0.036 4.432 4.470 -0.004 0.000 0.228 18 S C 2.057 176.676 174.600 0.033 0.000 1.027 18 S CA 0.759 59.024 58.200 0.109 0.000 0.991 18 S CB -0.176 63.159 63.200 0.224 0.000 0.823 18 S HN 0.427 nan 8.310 nan 0.000 0.469 19 I N 0.671 121.204 120.570 -0.061 0.000 2.617 19 I HA 0.002 4.169 4.170 -0.004 0.000 0.256 19 I C 1.698 177.658 176.117 -0.261 0.000 1.167 19 I CA 1.315 62.543 61.300 -0.120 0.000 1.469 19 I CB -1.407 36.532 38.000 -0.101 0.000 1.098 19 I HN 0.273 nan 8.210 nan 0.000 0.436 20 T N -1.964 112.469 114.554 -0.203 0.000 3.223 20 T HA 0.121 4.469 4.350 -0.004 0.000 0.259 20 T C 1.216 175.819 174.700 -0.160 0.000 1.015 20 T CA -0.069 61.906 62.100 -0.207 0.000 0.908 20 T CB -0.500 68.281 68.868 -0.145 0.000 1.054 20 T HN 0.243 nan 8.240 nan 0.000 0.567 21 N N 1.627 120.237 118.700 -0.150 0.000 2.096 21 N HA -0.146 4.592 4.740 -0.004 0.000 0.195 21 N C 1.451 176.917 175.510 -0.074 0.000 1.017 21 N CA 1.844 54.844 53.050 -0.083 0.000 0.870 21 N CB -0.478 37.982 38.487 -0.044 0.000 1.024 21 N HN 0.367 nan 8.380 nan 0.000 0.434 22 V N -2.144 117.705 119.914 -0.110 0.000 3.612 22 V HA 0.266 4.383 4.120 -0.004 0.000 0.268 22 V C 0.068 176.150 176.094 -0.019 0.000 1.365 22 V CA 0.694 62.973 62.300 -0.036 0.000 1.044 22 V CB 0.465 32.302 31.823 0.024 0.000 0.820 22 V HN 0.373 nan 8.190 nan 0.000 0.444 23 T N -0.941 113.575 114.554 -0.065 0.000 2.916 23 T HA 0.344 4.691 4.350 -0.004 0.000 0.298 23 T C -0.181 174.493 174.700 -0.042 0.000 1.031 23 T CA -0.365 61.728 62.100 -0.012 0.000 0.993 23 T CB 1.615 70.525 68.868 0.070 0.000 1.045 23 T HN 0.172 nan 8.240 nan 0.000 0.454 24 D N 1.937 122.330 120.400 -0.011 0.000 2.349 24 D HA 0.119 4.756 4.640 -0.004 0.000 0.224 24 D C 0.763 177.062 176.300 -0.002 0.000 1.029 24 D CA 0.420 54.414 54.000 -0.010 0.000 0.879 24 D CB 0.377 41.185 40.800 0.012 0.000 0.906 24 D HN 0.425 nan 8.370 nan 0.000 0.528 25 S N 0.543 116.247 115.700 0.007 0.000 2.537 25 S HA 0.475 4.942 4.470 -0.004 0.000 0.275 25 S C -0.246 174.358 174.600 0.005 0.000 1.272 25 S CA -0.655 57.553 58.200 0.014 0.000 1.050 25 S CB 0.555 63.771 63.200 0.027 0.000 0.961 25 S HN 0.186 nan 8.310 nan 0.000 0.496 26 I N 4.315 124.879 120.570 -0.011 0.000 2.802 26 I HA 0.542 4.710 4.170 -0.004 0.000 0.298 26 I C -1.763 174.319 176.117 -0.058 0.000 1.176 26 I CA -1.229 60.051 61.300 -0.033 0.000 1.025 26 I CB 1.806 39.762 38.000 -0.072 0.000 1.243 26 I HN 0.676 nan 8.210 nan 0.000 0.424 27 I N 7.535 128.054 120.570 -0.084 0.000 2.354 27 I HA 0.346 4.514 4.170 -0.004 0.000 0.286 27 I C -0.653 175.318 176.117 -0.243 0.000 1.007 27 I CA -0.330 60.881 61.300 -0.148 0.000 1.167 27 I CB 1.323 39.246 38.000 -0.129 0.000 1.320 27 I HN 0.344 nan 8.210 nan 0.000 0.458 28 L N 6.707 127.733 121.223 -0.328 0.000 2.334 28 L HA 0.478 4.816 4.340 -0.004 0.000 0.277 28 L C -0.078 176.323 176.870 -0.782 0.000 1.075 28 L CA -0.553 53.991 54.840 -0.492 0.000 0.804 28 L CB 0.726 42.526 42.059 -0.432 0.000 1.174 28 L HN 0.554 nan 8.230 nan 0.000 0.438 29 N N 2.985 121.156 118.700 -0.881 0.000 2.372 29 N HA 0.448 5.185 4.740 -0.004 0.000 0.285 29 N C -1.332 173.800 175.510 -0.629 0.000 1.008 29 N CA -0.308 52.194 53.050 -0.914 0.000 0.880 29 N CB 1.886 39.624 38.487 -1.249 0.000 1.239 29 N HN 0.339 nan 8.380 nan 0.000 0.484 30 F N 0.942 120.743 119.950 -0.247 0.000 2.411 30 F HA 0.376 4.901 4.527 -0.003 0.000 0.352 30 F C 1.205 177.026 175.800 0.035 0.000 1.123 30 F CA -0.744 57.221 58.000 -0.059 0.000 1.044 30 F CB 1.673 40.606 39.000 -0.112 0.000 1.135 30 F HN 0.297 nan 8.300 nan 0.000 0.461 31 T N -1.877 112.893 114.554 0.360 0.000 2.742 31 T HA 0.288 4.635 4.350 -0.004 0.000 0.282 31 T C 0.782 175.659 174.700 0.294 0.000 1.025 31 T CA -0.844 61.419 62.100 0.272 0.000 1.020 31 T CB 1.519 70.567 68.868 0.299 0.000 1.317 31 T HN 0.580 nan 8.240 nan 0.000 0.538 32 E N 0.493 120.814 120.200 0.201 0.000 2.097 32 E HA -0.177 4.170 4.350 -0.004 0.000 0.196 32 E C 0.803 177.528 176.600 0.208 0.000 1.000 32 E CA 1.659 58.163 56.400 0.174 0.000 0.804 32 E CB -0.239 29.527 29.700 0.110 0.000 0.740 32 E HN 0.593 nan 8.360 nan 0.000 0.454 33 D N -0.360 120.151 120.400 0.184 0.000 2.339 33 D HA 0.181 4.819 4.640 -0.004 0.000 0.217 33 D C 0.950 177.319 176.300 0.115 0.000 1.050 33 D CA 0.899 54.978 54.000 0.132 0.000 0.856 33 D CB 1.064 41.912 40.800 0.080 0.000 0.922 33 D HN 0.280 nan 8.370 nan 0.000 0.518 34 G N 0.277 109.173 108.800 0.160 0.000 2.255 34 G HA2 -0.041 3.917 3.960 -0.004 0.000 0.216 34 G HA3 -0.041 3.917 3.960 -0.004 0.000 0.216 34 G C -1.278 173.676 174.900 0.090 0.000 1.307 34 G CA -0.842 44.223 45.100 -0.057 0.000 1.162 34 G HN 0.088 nan 8.290 nan 0.000 0.494 35 I N 1.078 121.663 120.570 0.026 0.000 2.493 35 I HA 0.767 4.934 4.170 -0.004 0.000 0.298 35 I C -0.285 175.919 176.117 0.144 0.000 0.998 35 I CA -0.807 60.567 61.300 0.123 0.000 1.137 35 I CB 1.658 39.724 38.000 0.110 0.000 1.310 35 I HN 0.723 nan 8.210 nan 0.000 0.445 36 F N 3.125 123.043 119.950 -0.053 0.000 2.650 36 F HA 0.757 5.281 4.527 -0.006 0.000 0.310 36 F C -0.779 174.945 175.800 -0.127 0.000 1.112 36 F CA -0.661 57.270 58.000 -0.114 0.000 0.986 36 F CB 1.358 40.307 39.000 -0.086 0.000 1.285 36 F HN 0.443 nan 8.300 nan 0.000 0.440 37 S N 3.072 118.728 115.700 -0.073 0.000 2.627 37 S HA 0.852 5.319 4.470 -0.004 0.000 0.283 37 S C -1.514 173.101 174.600 0.025 0.000 1.127 37 S CA -0.923 57.207 58.200 -0.118 0.000 0.863 37 S CB 2.584 65.666 63.200 -0.197 0.000 1.121 37 S HN 1.181 nan 8.310 nan 0.000 0.479 38 R N 0.639 121.156 120.500 0.029 0.000 2.698 38 R HA 0.482 4.819 4.340 -0.004 0.000 0.275 38 R C -1.974 174.385 176.300 0.098 0.000 1.001 38 R CA -0.520 55.622 56.100 0.070 0.000 0.896 38 R CB 1.599 31.955 30.300 0.093 0.000 1.218 38 R HN 0.928 nan 8.270 nan 0.000 0.462 39 H N 4.739 123.807 119.070 -0.003 0.000 2.954 39 H HA 0.382 4.936 4.556 -0.003 0.000 0.361 39 H C -1.777 173.571 175.328 0.033 0.000 1.122 39 H CA -0.421 55.631 56.048 0.007 0.000 1.217 39 H CB 1.566 31.329 29.762 0.002 0.000 1.776 39 H HN 0.467 nan 8.280 nan 0.000 0.533 40 L N 3.456 124.398 121.223 -0.467 0.000 2.354 40 L HA 0.304 4.642 4.340 -0.004 0.000 0.269 40 L C 0.635 177.301 176.870 -0.340 0.000 1.005 40 L CA -0.809 53.887 54.840 -0.239 0.000 0.819 40 L CB 2.203 44.171 42.059 -0.152 0.000 1.311 40 L HN 0.782 nan 8.230 nan 0.000 0.423 41 T N -2.016 112.520 114.554 -0.030 0.000 2.868 41 T HA 0.125 4.472 4.350 -0.004 0.000 0.292 41 T C 0.891 175.584 174.700 -0.012 0.000 1.028 41 T CA -0.545 61.580 62.100 0.042 0.000 1.059 41 T CB 1.046 69.979 68.868 0.108 0.000 0.991 41 T HN 0.660 nan 8.240 nan 0.000 0.531 42 E N 0.798 121.005 120.200 0.011 0.000 2.160 42 E HA -0.170 4.178 4.350 -0.004 0.000 0.195 42 E C 1.288 177.891 176.600 0.004 0.000 0.991 42 E CA 1.494 57.894 56.400 0.000 0.000 0.810 42 E CB -0.055 29.654 29.700 0.016 0.000 0.742 42 E HN 0.853 nan 8.360 nan 0.000 0.466 43 D N -0.409 120.002 120.400 0.019 0.000 2.328 43 D HA -0.006 4.631 4.640 -0.004 0.000 0.221 43 D C 0.295 176.609 176.300 0.024 0.000 1.072 43 D CA 0.055 54.068 54.000 0.022 0.000 0.850 43 D CB 0.246 41.064 40.800 0.030 0.000 0.922 43 D HN -0.112 nan 8.370 nan 0.000 0.516 44 K N -1.488 118.923 120.400 0.019 0.000 3.547 44 K HA -0.193 4.124 4.320 -0.004 0.000 0.309 44 K C 1.072 177.702 176.600 0.049 0.000 1.324 44 K CA 0.884 57.182 56.287 0.018 0.000 0.988 44 K CB -2.106 30.397 32.500 0.005 0.000 1.261 44 K HN 0.257 nan 8.250 nan 0.000 0.444 45 V N -0.608 119.348 119.914 0.070 0.000 3.052 45 V HA 0.243 4.361 4.120 -0.004 0.000 0.254 45 V C 0.849 177.025 176.094 0.137 0.000 1.100 45 V CA 1.019 63.381 62.300 0.104 0.000 1.112 45 V CB 0.101 31.986 31.823 0.104 0.000 0.738 45 V HN 0.291 nan 8.190 nan 0.000 0.469 52 I N 4.216 124.707 120.570 -0.131 0.000 2.420 52 I HA 0.321 4.489 4.170 -0.004 0.000 0.282 52 I C -2.290 173.807 176.117 -0.034 0.000 1.019 52 I CA -2.260 58.980 61.300 -0.099 0.000 1.130 52 I CB 2.049 39.961 38.000 -0.148 0.000 1.262 52 I HN 0.163 nan 8.210 nan 0.000 0.454 53 P HA 0.102 nan 4.420 nan 0.000 0.272 53 P C 0.310 177.586 177.300 -0.040 0.000 1.223 53 P CA -0.443 62.658 63.100 0.002 0.000 0.784 53 P CB 0.669 32.388 31.700 0.032 0.000 0.923 54 K N 1.425 121.788 120.400 -0.062 0.000 2.148 54 K HA -0.186 4.131 4.320 -0.004 0.000 0.204 54 K C 0.840 177.432 176.600 -0.014 0.000 1.050 54 K CA 1.973 58.193 56.287 -0.110 0.000 0.942 54 K CB -0.783 31.732 32.500 0.026 0.000 0.724 54 K HN 0.356 nan 8.250 nan 0.000 0.446 55 D N 0.849 121.260 120.400 0.018 0.000 2.378 55 D HA -0.110 4.528 4.640 -0.004 0.000 0.222 55 D C 1.543 177.852 176.300 0.015 0.000 0.980 55 D CA 0.374 54.390 54.000 0.026 0.000 0.907 55 D CB 0.094 40.912 40.800 0.030 0.000 0.899 55 D HN 0.122 nan 8.370 nan 0.000 0.527 56 V N -0.012 119.912 119.914 0.016 0.000 3.174 56 V HA 0.111 4.228 4.120 -0.004 0.000 0.254 56 V C 1.100 177.191 176.094 -0.005 0.000 1.120 56 V CA 0.151 62.460 62.300 0.015 0.000 1.114 56 V CB -0.186 31.675 31.823 0.064 0.000 0.756 56 V HN 0.227 nan 8.190 nan 0.000 0.467 57 L N 0.039 121.269 121.223 0.012 0.000 2.426 57 L HA 0.145 4.483 4.340 -0.004 0.000 0.271 57 L C 1.604 178.476 176.870 0.003 0.000 1.169 57 L CA 0.139 54.987 54.840 0.014 0.000 0.836 57 L CB 0.886 42.929 42.059 -0.026 0.000 1.112 57 L HN 0.077 nan 8.230 nan 0.000 0.465 58 S N 0.638 116.332 115.700 -0.010 0.000 2.395 58 S HA -0.001 4.467 4.470 -0.004 0.000 0.225 58 S C 0.242 174.856 174.600 0.024 0.000 1.027 58 S CA 0.892 59.087 58.200 -0.008 0.000 0.965 58 S CB 0.004 63.185 63.200 -0.031 0.000 0.812 58 S HN 0.615 nan 8.310 nan 0.000 0.482 59 E N -0.175 120.053 120.200 0.047 0.000 2.260 59 E HA 0.409 4.756 4.350 -0.004 0.000 0.266 59 E C -1.959 174.736 176.600 0.159 0.000 0.887 59 E CA -0.439 56.005 56.400 0.073 0.000 0.777 59 E CB 1.990 31.712 29.700 0.037 0.000 1.205 59 E HN 0.193 nan 8.360 nan 0.000 0.414 60 Y N 1.672 121.963 120.300 -0.014 0.000 2.386 60 Y HA 0.459 5.006 4.550 -0.005 0.000 0.334 60 Y C -1.267 174.628 175.900 -0.007 0.000 1.002 60 Y CA -0.897 57.189 58.100 -0.023 0.000 1.068 60 Y CB 1.984 40.437 38.460 -0.013 0.000 1.203 60 Y HN 0.415 nan 8.280 nan 0.000 0.443 61 S N 7.357 122.835 115.700 -0.370 0.000 2.575 61 S HA 0.860 5.327 4.470 -0.004 0.000 0.278 61 S C -1.484 172.883 174.600 -0.387 0.000 1.139 61 S CA -0.530 57.475 58.200 -0.325 0.000 0.954 61 S CB 0.331 63.464 63.200 -0.113 0.000 1.054 61 S HN 0.681 nan 8.310 nan 0.000 0.483 62 I N 1.774 122.145 120.570 -0.330 0.000 2.607 62 I HA 0.562 4.729 4.170 -0.004 0.000 0.290 62 I C 0.270 176.357 176.117 -0.049 0.000 1.129 62 I CA -0.996 60.214 61.300 -0.150 0.000 1.042 62 I CB 2.122 39.998 38.000 -0.207 0.000 1.242 62 I HN 0.583 nan 8.210 nan 0.000 0.421 63 D N 3.227 123.645 120.400 0.031 0.000 2.123 63 D HA 0.010 4.648 4.640 -0.004 0.000 0.200 63 D C 0.822 177.139 176.300 0.028 0.000 0.976 63 D CA 1.032 55.050 54.000 0.028 0.000 0.831 63 D CB 0.171 41.000 40.800 0.048 0.000 0.974 63 D HN 0.638 nan 8.370 nan 0.000 0.469 64 S N -1.174 114.554 115.700 0.046 0.000 2.537 64 S HA 0.490 4.958 4.470 -0.004 0.000 0.271 64 S C -3.002 171.630 174.600 0.053 0.000 1.148 64 S CA -1.446 56.780 58.200 0.043 0.000 0.868 64 S CB 1.331 64.556 63.200 0.043 0.000 1.115 64 S HN -0.201 nan 8.310 nan 0.000 0.461 65 P HA 0.228 nan 4.420 nan 0.000 0.261 65 P C -0.581 176.735 177.300 0.026 0.000 1.173 65 P CA 0.573 63.708 63.100 0.059 0.000 0.760 65 P CB 0.447 32.185 31.700 0.064 0.000 0.783 66 T N 0.860 115.407 114.554 -0.013 0.000 2.889 66 T HA 0.581 4.929 4.350 -0.004 0.000 0.315 66 T C -0.900 173.653 174.700 -0.246 0.000 1.291 66 T CA -0.576 61.479 62.100 -0.075 0.000 1.028 66 T CB 0.867 69.728 68.868 -0.012 0.000 1.235 66 T HN 0.280 nan 8.240 nan 0.000 0.491 67 S N 1.626 117.184 115.700 -0.237 0.000 2.621 67 S HA 0.854 5.322 4.470 -0.004 0.000 0.302 67 S C -0.510 173.910 174.600 -0.300 0.000 1.093 67 S CA -0.520 57.474 58.200 -0.344 0.000 1.017 67 S CB 1.288 64.347 63.200 -0.235 0.000 1.077 67 S HN 1.403 nan 8.310 nan 0.000 0.517 68 V N -0.347 119.351 119.914 -0.360 0.000 2.569 68 V HA 0.622 4.740 4.120 -0.004 0.000 0.301 68 V C -0.633 175.375 176.094 -0.142 0.000 1.044 68 V CA -0.875 61.310 62.300 -0.191 0.000 0.874 68 V CB 1.309 33.046 31.823 -0.143 0.000 1.002 68 V HN 1.033 nan 8.190 nan 0.000 0.424 69 K N 5.281 125.640 120.400 -0.068 0.000 2.213 69 K HA 0.800 5.117 4.320 -0.004 0.000 0.270 69 K C -1.110 175.489 176.600 -0.001 0.000 1.002 69 K CA -0.559 55.702 56.287 -0.043 0.000 0.868 69 K CB 1.558 34.039 32.500 -0.031 0.000 1.093 69 K HN 0.948 nan 8.250 nan 0.000 0.454 70 L N 0.467 121.695 121.223 0.007 0.000 2.424 70 L HA 0.553 4.891 4.340 -0.004 0.000 0.258 70 L C -0.745 176.146 176.870 0.035 0.000 0.995 70 L CA -1.020 53.843 54.840 0.039 0.000 0.821 70 L CB 1.899 44.000 42.059 0.070 0.000 1.383 70 L HN 0.426 nan 8.230 nan 0.000 0.410 71 D N 1.098 121.526 120.400 0.047 0.000 2.249 71 D HA 0.216 4.853 4.640 -0.004 0.000 0.246 71 D C -0.176 176.164 176.300 0.067 0.000 1.114 71 D CA -0.113 53.914 54.000 0.046 0.000 0.854 71 D CB 2.626 43.451 40.800 0.043 0.000 1.132 71 D HN 0.515 nan 8.370 nan 0.000 0.461 72 V N 3.565 123.517 119.914 0.063 0.000 3.643 72 V HA -0.113 4.004 4.120 -0.004 0.000 0.280 72 V C 2.195 178.361 176.094 0.120 0.000 1.351 72 V CA 1.140 63.502 62.300 0.103 0.000 1.073 72 V CB 0.107 31.966 31.823 0.060 0.000 0.863 72 V HN 0.724 nan 8.190 nan 0.000 0.436 73 S N 0.610 116.358 115.700 0.079 0.000 2.401 73 S HA -0.309 4.159 4.470 -0.004 0.000 0.236 73 S C 2.080 176.734 174.600 0.090 0.000 1.058 73 S CA 2.555 60.799 58.200 0.074 0.000 1.151 73 S CB -0.984 62.246 63.200 0.051 0.000 1.049 73 S HN 0.558 nan 8.310 nan 0.000 0.432 74 S N 1.729 117.479 115.700 0.082 0.000 2.359 74 S HA -0.113 4.355 4.470 -0.004 0.000 0.222 74 S C 2.115 176.766 174.600 0.086 0.000 1.038 74 S CA 1.686 59.930 58.200 0.074 0.000 1.051 74 S CB -1.053 62.187 63.200 0.066 0.000 0.944 74 S HN 0.562 nan 8.310 nan 0.000 0.433 75 V N 1.867 121.854 119.914 0.121 0.000 2.317 75 V HA -0.286 3.832 4.120 -0.004 0.000 0.251 75 V C 2.278 178.441 176.094 0.115 0.000 1.065 75 V CA 2.122 64.495 62.300 0.121 0.000 1.049 75 V CB -0.809 31.164 31.823 0.249 0.000 0.651 75 V HN 0.360 nan 8.190 nan 0.000 0.450 76 K N 0.238 120.804 120.400 0.277 0.000 2.020 76 K HA -0.229 4.088 4.320 -0.004 0.000 0.212 76 K C 2.321 178.997 176.600 0.126 0.000 1.050 76 K CA 1.919 58.410 56.287 0.340 0.000 0.929 76 K CB -0.214 32.445 32.500 0.265 0.000 0.714 76 K HN 0.457 nan 8.250 nan 0.000 0.443 77 K N 0.266 120.717 120.400 0.084 0.000 2.063 77 K HA -0.174 4.144 4.320 -0.004 0.000 0.208 77 K C 2.237 178.842 176.600 0.008 0.000 1.048 77 K CA 1.875 58.187 56.287 0.043 0.000 0.928 77 K CB -0.342 32.181 32.500 0.038 0.000 0.713 77 K HN 0.362 nan 8.250 nan 0.000 0.442 78 I N -1.349 119.217 120.570 -0.007 0.000 2.500 78 I HA -0.145 4.022 4.170 -0.004 0.000 0.252 78 I C 1.827 177.899 176.117 -0.075 0.000 1.142 78 I CA 1.213 62.493 61.300 -0.033 0.000 1.451 78 I CB -0.238 37.745 38.000 -0.028 0.000 1.093 78 I HN -0.047 nan 8.210 nan 0.000 0.430 79 L N 1.351 122.493 121.223 -0.135 0.000 2.217 79 L HA -0.078 4.260 4.340 -0.004 0.000 0.211 79 L C 2.794 179.588 176.870 -0.126 0.000 1.107 79 L CA 1.297 56.013 54.840 -0.207 0.000 0.783 79 L CB -0.640 41.129 42.059 -0.484 0.000 0.919 79 L HN 0.542 nan 8.230 nan 0.000 0.442 80 S N -0.721 114.938 115.700 -0.068 0.000 2.481 80 S HA -0.131 4.337 4.470 -0.004 0.000 0.231 80 S C 1.771 176.353 174.600 -0.029 0.000 0.996 80 S CA 0.684 58.867 58.200 -0.029 0.000 0.942 80 S CB -0.062 63.140 63.200 0.004 0.000 0.768 80 S HN 0.210 nan 8.310 nan 0.000 0.520 81 K N 1.492 121.872 120.400 -0.034 0.000 2.374 81 K HA 0.464 4.782 4.320 -0.004 0.000 0.196 81 K C 0.415 176.993 176.600 -0.036 0.000 1.023 81 K CA 0.411 56.681 56.287 -0.028 0.000 1.103 81 K CB 0.274 32.762 32.500 -0.020 0.000 0.848 81 K HN 0.432 nan 8.250 nan 0.000 0.528 82 A N 1.387 124.176 122.820 -0.052 0.000 2.805 82 A HA 0.113 4.431 4.320 -0.004 0.000 0.301 82 A C 0.030 177.587 177.584 -0.045 0.000 1.557 82 A CA -0.171 51.833 52.037 -0.055 0.000 1.254 82 A CB -0.300 18.652 19.000 -0.080 0.000 1.114 82 A HN 0.118 nan 8.150 nan 0.000 0.553 83 S N 2.939 118.619 115.700 -0.033 0.000 2.560 83 S HA 0.325 4.793 4.470 -0.004 0.000 0.323 83 S C 0.419 175.002 174.600 -0.028 0.000 1.191 83 S CA 0.404 58.588 58.200 -0.027 0.000 1.231 83 S CB -0.746 62.441 63.200 -0.021 0.000 1.224 83 S HN 1.453 nan 8.310 nan 0.000 0.545 84 S N 3.803 119.486 115.700 -0.029 0.000 2.546 84 S HA 0.664 5.132 4.470 -0.004 0.000 0.274 84 S C -0.042 174.545 174.600 -0.023 0.000 1.121 84 S CA -0.863 57.321 58.200 -0.027 0.000 0.887 84 S CB 1.686 64.867 63.200 -0.033 0.000 1.094 84 S HN 0.576 nan 8.310 nan 0.000 0.474 85 K N 2.554 122.942 120.400 -0.020 0.000 2.253 85 K HA 0.450 4.767 4.320 -0.004 0.000 0.225 85 K C 0.924 177.515 176.600 -0.015 0.000 1.037 85 K CA 0.220 56.496 56.287 -0.018 0.000 0.928 85 K CB -0.107 32.383 32.500 -0.017 0.000 1.057 85 K HN 0.528 nan 8.250 nan 0.000 0.462 86 K N 0.610 121.001 120.400 -0.016 0.000 2.478 86 K HA 0.413 4.731 4.320 -0.004 0.000 0.205 86 K C -0.604 175.987 176.600 -0.015 0.000 1.033 86 K CA -0.292 55.986 56.287 -0.015 0.000 1.091 86 K CB 1.297 33.785 32.500 -0.019 0.000 0.844 86 K HN 0.236 nan 8.250 nan 0.000 0.507 87 A N 1.275 124.086 122.820 -0.015 0.000 2.561 87 A HA 0.012 4.330 4.320 -0.004 0.000 0.234 87 A C 0.462 178.040 177.584 -0.010 0.000 1.055 87 A CA 0.594 52.620 52.037 -0.018 0.000 0.756 87 A CB 0.137 19.123 19.000 -0.025 0.000 0.986 87 A HN 0.154 nan 8.150 nan 0.000 0.505 88 T N 0.981 115.522 114.554 -0.021 0.000 2.788 88 T HA 0.486 4.834 4.350 -0.004 0.000 0.287 88 T C 0.014 174.700 174.700 -0.023 0.000 1.007 88 T CA 0.166 62.253 62.100 -0.022 0.000 1.005 88 T CB 0.260 69.106 68.868 -0.037 0.000 1.012 88 T HN 0.571 nan 8.240 nan 0.000 0.530 89 I N 1.433 121.987 120.570 -0.028 0.000 2.533 89 I HA 0.462 4.629 4.170 -0.004 0.000 0.290 89 I C -0.734 175.311 176.117 -0.121 0.000 1.056 89 I CA -0.603 60.644 61.300 -0.087 0.000 1.057 89 I CB 1.597 39.513 38.000 -0.139 0.000 1.240 89 I HN 0.573 nan 8.210 nan 0.000 0.423 90 E N 7.350 127.484 120.200 -0.109 0.000 2.199 90 E HA 0.520 4.868 4.350 -0.004 0.000 0.269 90 E C -1.958 174.596 176.600 -0.078 0.000 0.899 90 E CA -0.759 55.589 56.400 -0.087 0.000 0.772 90 E CB 1.840 31.505 29.700 -0.059 0.000 1.155 90 E HN 0.566 nan 8.360 nan 0.000 0.408 91 L N 3.900 125.096 121.223 -0.045 0.000 2.377 91 L HA 0.323 4.660 4.340 -0.004 0.000 0.270 91 L C -0.211 176.710 176.870 0.086 0.000 0.991 91 L CA -0.350 54.519 54.840 0.047 0.000 0.851 91 L CB 1.784 43.912 42.059 0.114 0.000 1.218 91 L HN 0.584 nan 8.230 nan 0.000 0.420 92 T N -1.213 113.360 114.554 0.032 0.000 2.888 92 T HA 0.523 4.871 4.350 -0.004 0.000 0.284 92 T C -0.146 174.436 174.700 -0.197 0.000 1.017 92 T CA -0.867 61.197 62.100 -0.060 0.000 1.022 92 T CB 1.713 70.535 68.868 -0.076 0.000 1.013 92 T HN 0.516 nan 8.240 nan 0.000 0.465 93 E N 1.084 120.890 120.200 -0.657 0.000 2.414 93 E HA 0.256 4.604 4.350 -0.004 0.000 0.263 93 E C -0.581 175.827 176.600 -0.320 0.000 1.000 93 E CA -0.039 55.821 56.400 -0.899 0.000 0.914 93 E CB 0.391 29.236 29.700 -1.424 0.000 0.948 93 E HN 0.671 nan 8.360 nan 0.000 0.444 94 T N 3.866 118.329 114.554 -0.151 0.000 2.932 94 T HA 0.046 4.393 4.350 -0.004 0.000 0.289 94 T C 0.372 175.053 174.700 -0.032 0.000 1.039 94 T CA -0.768 61.314 62.100 -0.029 0.000 1.024 94 T CB 1.455 70.376 68.868 0.089 0.000 1.090 94 T HN 0.563 nan 8.240 nan 0.000 0.496 95 D N 1.188 121.573 120.400 -0.025 0.000 2.149 95 D HA -0.126 4.511 4.640 -0.004 0.000 0.194 95 D C 2.050 178.349 176.300 -0.002 0.000 1.001 95 D CA 2.007 55.995 54.000 -0.020 0.000 0.849 95 D CB 0.122 40.906 40.800 -0.027 0.000 0.939 95 D HN 0.530 nan 8.370 nan 0.000 0.449 96 S N -2.294 113.411 115.700 0.008 0.000 2.512 96 S HA 0.455 4.922 4.470 -0.004 0.000 0.216 96 S C 1.034 175.668 174.600 0.056 0.000 1.006 96 S CA 0.746 58.960 58.200 0.024 0.000 0.915 96 S CB 1.497 64.702 63.200 0.008 0.000 0.824 96 S HN 0.344 nan 8.310 nan 0.000 0.497 97 G N 0.968 109.813 108.800 0.075 0.000 2.483 97 G HA2 0.271 4.229 3.960 -0.004 0.000 0.090 97 G HA3 0.271 4.229 3.960 -0.004 0.000 0.090 97 G C -1.302 173.687 174.900 0.148 0.000 0.984 97 G CA -0.433 44.740 45.100 0.122 0.000 1.325 97 G HN 0.304 nan 8.290 nan 0.000 0.561 98 L N 0.658 121.990 121.223 0.181 0.000 2.304 98 L HA 0.789 5.126 4.340 -0.004 0.000 0.268 98 L C -0.351 176.615 176.870 0.160 0.000 1.010 98 L CA -0.886 54.072 54.840 0.197 0.000 0.813 98 L CB 2.196 44.395 42.059 0.234 0.000 1.315 98 L HN 0.468 nan 8.230 nan 0.000 0.445 99 K N 2.563 123.017 120.400 0.090 0.000 2.740 99 K HA 0.411 4.729 4.320 -0.004 0.000 0.246 99 K C -1.628 174.937 176.600 -0.059 0.000 1.021 99 K CA -0.342 55.916 56.287 -0.049 0.000 1.021 99 K CB 0.961 33.441 32.500 -0.032 0.000 1.233 99 K HN 0.483 nan 8.250 nan 0.000 0.497 100 I N 6.625 127.153 120.570 -0.070 0.000 2.325 100 I HA 0.294 4.462 4.170 -0.004 0.000 0.291 100 I C 0.293 176.335 176.117 -0.125 0.000 1.019 100 I CA -0.807 60.462 61.300 -0.051 0.000 1.302 100 I CB 0.889 38.900 38.000 0.018 0.000 1.401 100 I HN 0.526 nan 8.210 nan 0.000 0.485 101 I N 5.511 126.015 120.570 -0.110 0.000 2.436 101 I HA 0.625 4.793 4.170 -0.004 0.000 0.289 101 I C -1.314 174.748 176.117 -0.091 0.000 1.010 101 I CA -0.601 60.630 61.300 -0.116 0.000 1.098 101 I CB 1.820 39.751 38.000 -0.115 0.000 1.266 101 I HN 0.347 nan 8.210 nan 0.000 0.434 102 I N 6.054 126.572 120.570 -0.088 0.000 2.569 102 I HA 0.542 4.710 4.170 -0.004 0.000 0.296 102 I C -0.189 175.892 176.117 -0.060 0.000 1.028 102 I CA -0.386 60.870 61.300 -0.073 0.000 1.082 102 I CB 2.093 40.044 38.000 -0.082 0.000 1.264 102 I HN 0.593 nan 8.210 nan 0.000 0.429 103 R N 3.332 123.803 120.500 -0.049 0.000 2.480 103 R HA 0.311 4.648 4.340 -0.004 0.000 0.306 103 R C -1.259 175.020 176.300 -0.035 0.000 0.958 103 R CA -0.758 55.318 56.100 -0.040 0.000 0.861 103 R CB 1.474 31.753 30.300 -0.036 0.000 1.171 103 R HN 0.550 nan 8.270 nan 0.000 0.445 104 D N 2.469 122.849 120.400 -0.032 0.000 2.249 104 D HA 0.039 4.676 4.640 -0.004 0.000 0.246 104 D C 0.090 176.376 176.300 -0.024 0.000 1.114 104 D CA -0.014 53.969 54.000 -0.028 0.000 0.854 104 D CB 1.348 42.131 40.800 -0.028 0.000 1.132 104 D HN 0.534 nan 8.370 nan 0.000 0.461 105 E N 2.816 123.003 120.200 -0.022 0.000 2.076 105 E HA -0.121 4.226 4.350 -0.004 0.000 0.190 105 E C 2.106 178.696 176.600 -0.017 0.000 0.979 105 E CA 1.356 57.744 56.400 -0.019 0.000 0.807 105 E CB 0.012 29.701 29.700 -0.019 0.000 0.761 105 E HN 0.560 nan 8.360 nan 0.000 0.454 106 K N 0.878 121.269 120.400 -0.017 0.000 2.155 106 K HA -0.004 4.313 4.320 -0.004 0.000 0.203 106 K C 2.066 178.658 176.600 -0.014 0.000 1.052 106 K CA 1.570 57.849 56.287 -0.014 0.000 0.948 106 K CB -0.625 31.867 32.500 -0.014 0.000 0.728 106 K HN 0.257 nan 8.250 nan 0.000 0.448 107 S N -3.056 112.635 115.700 -0.015 0.000 2.505 107 S HA 0.393 4.860 4.470 -0.004 0.000 0.216 107 S C 1.777 176.368 174.600 -0.015 0.000 1.018 107 S CA 0.910 59.101 58.200 -0.015 0.000 0.911 107 S CB 0.504 63.695 63.200 -0.015 0.000 0.818 107 S HN 1.553 nan 8.310 nan 0.000 0.497 108 G N 1.307 110.097 108.800 -0.017 0.000 2.141 108 G HA2 -0.091 3.866 3.960 -0.004 0.000 0.242 108 G HA3 -0.091 3.866 3.960 -0.004 0.000 0.242 108 G C 0.193 175.082 174.900 -0.019 0.000 0.982 108 G CA -0.157 44.933 45.100 -0.017 0.000 0.662 108 G HN 1.327 nan 8.290 nan 0.000 0.527 109 A N 0.394 123.201 122.820 -0.021 0.000 2.350 109 A HA 0.611 4.929 4.320 -0.004 0.000 0.293 109 A C 0.581 178.147 177.584 -0.030 0.000 1.231 109 A CA 0.645 52.668 52.037 -0.023 0.000 0.883 109 A CB 0.225 19.211 19.000 -0.023 0.000 1.133 109 A HN 0.776 nan 8.150 nan 0.000 0.533 110 K N 3.213 123.595 120.400 -0.029 0.000 2.250 110 K HA 0.266 4.584 4.320 -0.004 0.000 0.285 110 K C -0.319 176.254 176.600 -0.044 0.000 1.097 110 K CA -0.055 56.210 56.287 -0.038 0.000 0.913 110 K CB 0.197 32.677 32.500 -0.033 0.000 1.179 110 K HN 0.570 nan 8.250 nan 0.000 0.462 111 S N 2.693 118.360 115.700 -0.056 0.000 2.410 111 S HA 0.151 4.619 4.470 -0.004 0.000 0.304 111 S C -0.151 174.390 174.600 -0.098 0.000 1.095 111 S CA -0.827 57.333 58.200 -0.066 0.000 1.089 111 S CB 1.327 64.489 63.200 -0.063 0.000 0.968 111 S HN 0.595 nan 8.310 nan 0.000 0.480 112 T N 3.923 118.403 114.554 -0.124 0.000 2.779 112 T HA 0.570 4.917 4.350 -0.004 0.000 0.280 112 T C -0.480 174.048 174.700 -0.286 0.000 0.987 112 T CA -0.940 61.024 62.100 -0.227 0.000 0.966 112 T CB 0.019 68.721 68.868 -0.277 0.000 0.933 112 T HN 0.557 nan 8.240 nan 0.000 0.442 113 I N 5.434 125.832 120.570 -0.286 0.000 2.362 113 I HA 0.309 4.477 4.170 -0.004 0.000 0.289 113 I C -0.760 175.217 176.117 -0.233 0.000 0.994 113 I CA -1.146 60.043 61.300 -0.186 0.000 1.158 113 I CB 0.691 38.651 38.000 -0.068 0.000 1.315 113 I HN 0.716 nan 8.210 nan 0.000 0.451 114 Y N 6.501 126.820 120.300 0.031 0.000 2.367 114 Y HA 0.537 5.084 4.550 -0.004 0.000 0.342 114 Y C 0.541 176.470 175.900 0.049 0.000 0.979 114 Y CA -0.573 57.549 58.100 0.036 0.000 1.161 114 Y CB 1.106 39.579 38.460 0.022 0.000 1.155 114 Y HN 0.394 nan 8.280 nan 0.000 0.503 115 I N 2.659 123.350 120.570 0.202 0.000 2.474 115 I HA 0.471 4.639 4.170 -0.004 0.000 0.294 115 I C -0.714 175.489 176.117 0.144 0.000 1.005 115 I CA -1.581 59.812 61.300 0.156 0.000 1.113 115 I CB 1.763 39.848 38.000 0.142 0.000 1.289 115 I HN 0.386 nan 8.210 nan 0.000 0.436 116 K N 4.638 125.104 120.400 0.110 0.000 2.270 116 K HA 0.790 5.108 4.320 -0.004 0.000 0.276 116 K C -0.717 175.937 176.600 0.089 0.000 1.023 116 K CA -0.044 56.296 56.287 0.089 0.000 0.955 116 K CB 1.433 33.970 32.500 0.063 0.000 0.975 116 K HN 0.857 nan 8.250 nan 0.000 0.471 117 A N 2.622 125.495 122.820 0.088 0.000 2.574 117 A HA 0.358 4.676 4.320 -0.004 0.000 0.297 117 A C -1.477 176.150 177.584 0.070 0.000 1.062 117 A CA -1.048 51.039 52.037 0.083 0.000 0.686 117 A CB 1.098 20.167 19.000 0.115 0.000 1.285 117 A HN 0.827 nan 8.150 nan 0.000 0.403 118 E N 1.643 121.870 120.200 0.046 0.000 2.167 118 E HA 0.320 4.668 4.350 -0.004 0.000 0.284 118 E C -0.767 175.851 176.600 0.030 0.000 1.016 118 E CA -0.408 56.012 56.400 0.034 0.000 0.817 118 E CB 1.349 31.059 29.700 0.017 0.000 1.080 118 E HN 0.448 nan 8.360 nan 0.000 0.397 119 K N 1.340 121.769 120.400 0.048 0.000 2.144 119 K HA 0.585 4.902 4.320 -0.004 0.000 0.270 119 K C 0.108 176.716 176.600 0.013 0.000 1.005 119 K CA -0.270 56.046 56.287 0.048 0.000 0.932 119 K CB 1.483 34.044 32.500 0.102 0.000 1.021 119 K HN 0.650 nan 8.250 nan 0.000 0.462 120 G N 0.656 109.449 108.800 -0.013 0.000 2.489 120 G HA2 0.150 4.107 3.960 -0.004 0.000 0.305 120 G HA3 0.150 4.107 3.960 -0.004 0.000 0.305 120 G C -1.597 173.280 174.900 -0.038 0.000 1.311 120 G CA -0.770 44.316 45.100 -0.022 0.000 0.813 120 G HN 0.471 nan 8.290 nan 0.000 0.480 121 Q N -0.591 119.191 119.800 -0.031 0.000 2.260 121 Q HA 0.503 4.841 4.340 -0.004 0.000 0.242 121 Q C -0.124 175.850 176.000 -0.044 0.000 0.932 121 Q CA -0.665 55.122 55.803 -0.026 0.000 0.891 121 Q CB 2.428 31.162 28.738 -0.007 0.000 1.222 121 Q HN 0.295 nan 8.270 nan 0.000 0.453 122 V N 2.817 122.712 119.914 -0.031 0.000 2.485 122 V HA -0.062 4.055 4.120 -0.004 0.000 0.287 122 V C 0.160 176.267 176.094 0.020 0.000 1.022 122 V CA 0.116 62.401 62.300 -0.026 0.000 1.067 122 V CB 0.051 31.892 31.823 0.031 0.000 0.967 122 V HN 0.705 nan 8.190 nan 0.000 0.479 123 E N 5.831 126.039 120.200 0.014 0.000 2.223 123 E HA 0.277 4.625 4.350 -0.004 0.000 0.282 123 E C 0.110 176.799 176.600 0.147 0.000 1.046 123 E CA -0.736 55.694 56.400 0.049 0.000 0.857 123 E CB 0.659 30.369 29.700 0.017 0.000 1.055 123 E HN 0.651 nan 8.360 nan 0.000 0.409 124 Q N 4.210 124.069 119.800 0.097 0.000 2.326 124 Q HA -0.102 4.236 4.340 -0.004 0.000 0.314 124 Q C -0.608 175.427 176.000 0.059 0.000 1.091 124 Q CA 0.199 56.046 55.803 0.073 0.000 0.974 124 Q CB 0.725 29.468 28.738 0.009 0.000 1.220 124 Q HN 0.703 nan 8.270 nan 0.000 0.398 125 L N 4.927 126.092 121.223 -0.096 0.000 2.295 125 L HA 0.251 4.589 4.340 -0.004 0.000 0.288 125 L C -0.679 176.091 176.870 -0.167 0.000 1.079 125 L CA 0.114 54.826 54.840 -0.214 0.000 0.830 125 L CB 0.344 41.936 42.059 -0.778 0.000 1.200 125 L HN 0.926 nan 8.230 nan 0.000 0.438 126 T N 1.948 116.440 114.554 -0.103 0.000 2.772 126 T HA 0.575 4.923 4.350 -0.004 0.000 0.288 126 T C -0.285 174.322 174.700 -0.155 0.000 0.994 126 T CA -0.819 61.209 62.100 -0.120 0.000 0.951 126 T CB 1.504 70.314 68.868 -0.098 0.000 0.933 126 T HN 0.694 nan 8.240 nan 0.000 0.447 127 E N 2.103 122.184 120.200 -0.199 0.000 2.336 127 E HA 0.644 4.992 4.350 -0.004 0.000 0.267 127 E C -2.942 173.402 176.600 -0.427 0.000 0.906 127 E CA -2.783 53.413 56.400 -0.341 0.000 0.781 127 E CB 0.372 29.941 29.700 -0.219 0.000 1.261 127 E HN 0.262 nan 8.360 nan 0.000 0.436 128 P HA -0.002 nan 4.420 nan 0.000 0.262 128 P C -1.037 176.040 177.300 -0.372 0.000 1.199 128 P CA 0.044 62.772 63.100 -0.620 0.000 0.763 128 P CB 0.383 31.481 31.700 -1.004 0.000 0.790 129 K N 3.254 123.531 120.400 -0.204 0.000 2.231 129 K HA 0.426 4.744 4.320 -0.004 0.000 0.275 129 K C -1.136 175.423 176.600 -0.069 0.000 1.105 129 K CA -0.403 55.824 56.287 -0.101 0.000 0.931 129 K CB 0.153 32.606 32.500 -0.078 0.000 1.296 129 K HN 0.228 nan 8.250 nan 0.000 0.446 130 V N 3.860 123.761 119.914 -0.022 0.000 3.048 130 V HA 0.193 4.311 4.120 -0.004 0.000 0.303 130 V C -1.327 174.811 176.094 0.072 0.000 1.214 130 V CA -1.062 61.250 62.300 0.021 0.000 0.984 130 V CB 2.291 34.127 31.823 0.022 0.000 1.054 130 V HN 0.844 nan 8.190 nan 0.000 0.430 131 N N 4.781 123.515 118.700 0.057 0.000 2.422 131 N HA 0.520 5.257 4.740 -0.004 0.000 0.266 131 N C -1.243 174.302 175.510 0.058 0.000 1.007 131 N CA -0.496 52.585 53.050 0.052 0.000 0.941 131 N CB 0.868 39.370 38.487 0.026 0.000 1.115 131 N HN 0.545 nan 8.380 nan 0.000 0.492 132 L N 3.599 124.857 121.223 0.058 0.000 2.276 132 L HA 0.366 4.703 4.340 -0.004 0.000 0.286 132 L C 1.313 178.157 176.870 -0.044 0.000 1.024 132 L CA -0.428 54.429 54.840 0.028 0.000 0.826 132 L CB 1.542 43.637 42.059 0.061 0.000 1.211 132 L HN 0.621 nan 8.230 nan 0.000 0.422 133 A N 3.788 126.557 122.820 -0.085 0.000 1.898 133 A HA 0.040 4.358 4.320 -0.004 0.000 0.216 133 A C 0.910 178.405 177.584 -0.149 0.000 1.181 133 A CA 0.850 52.827 52.037 -0.101 0.000 0.620 133 A CB 0.016 18.961 19.000 -0.092 0.000 0.819 133 A HN 0.411 nan 8.150 nan 0.000 0.442 134 V N 1.848 121.584 119.914 -0.297 0.000 2.439 134 V HA 0.341 4.458 4.120 -0.004 0.000 0.282 134 V C -0.783 175.210 176.094 -0.169 0.000 1.039 134 V CA -0.764 61.350 62.300 -0.309 0.000 0.913 134 V CB 1.170 32.581 31.823 -0.688 0.000 0.983 134 V HN 0.464 nan 8.190 nan 0.000 0.460 135 N N 4.358 123.053 118.700 -0.008 0.000 2.310 135 N HA 0.610 5.348 4.740 -0.004 0.000 0.292 135 N C -1.150 174.465 175.510 0.176 0.000 1.049 135 N CA -0.279 52.786 53.050 0.026 0.000 0.849 135 N CB 2.728 41.201 38.487 -0.023 0.000 1.532 135 N HN 0.659 nan 8.380 nan 0.000 0.479 136 F N -1.063 118.918 119.950 0.052 0.000 2.588 136 F HA 0.695 5.219 4.527 -0.004 0.000 0.310 136 F C -0.110 175.721 175.800 0.052 0.000 1.082 136 F CA -0.934 57.102 58.000 0.059 0.000 0.929 136 F CB 1.905 40.958 39.000 0.088 0.000 1.254 136 F HN 0.170 nan 8.300 nan 0.000 0.455 137 T N 0.979 115.628 114.554 0.158 0.000 2.824 137 T HA 0.668 5.015 4.350 -0.004 0.000 0.282 137 T C -0.804 173.982 174.700 0.144 0.000 0.993 137 T CA 0.175 62.312 62.100 0.061 0.000 0.967 137 T CB 1.759 70.641 68.868 0.024 0.000 0.960 137 T HN 1.176 nan 8.240 nan 0.000 0.441 138 T N 2.384 117.009 114.554 0.118 0.000 2.597 138 T HA 0.490 4.838 4.350 -0.004 0.000 0.247 138 T C -1.626 173.127 174.700 0.089 0.000 0.894 138 T CA -0.371 61.812 62.100 0.139 0.000 1.250 138 T CB 1.157 70.162 68.868 0.229 0.000 1.600 138 T HN 0.622 nan 8.240 nan 0.000 0.456 139 D N 0.282 120.737 120.400 0.091 0.000 2.342 139 D HA 0.403 5.041 4.640 -0.004 0.000 0.243 139 D C 0.664 176.997 176.300 0.057 0.000 1.019 139 D CA -0.293 53.747 54.000 0.067 0.000 0.864 139 D CB 2.043 42.881 40.800 0.063 0.000 1.315 139 D HN 0.667 nan 8.370 nan 0.000 0.468 140 E N -0.040 120.186 120.200 0.043 0.000 2.160 140 E HA -0.195 4.153 4.350 -0.004 0.000 0.195 140 E C 1.232 177.840 176.600 0.013 0.000 0.991 140 E CA 1.539 57.952 56.400 0.021 0.000 0.810 140 E CB -0.294 29.430 29.700 0.039 0.000 0.742 140 E HN 0.244 nan 8.360 nan 0.000 0.466 141 S N 0.667 116.384 115.700 0.027 0.000 2.356 141 S HA -0.136 4.332 4.470 -0.004 0.000 0.223 141 S C 2.170 176.792 174.600 0.037 0.000 1.032 141 S CA 1.040 59.255 58.200 0.025 0.000 1.005 141 S CB -0.814 62.403 63.200 0.028 0.000 0.867 141 S HN 0.170 nan 8.310 nan 0.000 0.449 142 V N 1.818 121.767 119.914 0.059 0.000 2.343 142 V HA -0.096 4.021 4.120 -0.004 0.000 0.247 142 V C 2.421 178.576 176.094 0.102 0.000 1.051 142 V CA 1.287 63.637 62.300 0.083 0.000 1.036 142 V CB -0.854 31.031 31.823 0.104 0.000 0.654 142 V HN 0.290 nan 8.190 nan 0.000 0.451 143 L N 0.234 121.514 121.223 0.096 0.000 2.046 143 L HA -0.157 4.180 4.340 -0.004 0.000 0.208 143 L C 2.120 179.004 176.870 0.024 0.000 1.077 143 L CA 1.902 56.801 54.840 0.099 0.000 0.747 143 L CB -1.433 40.628 42.059 0.004 0.000 0.896 143 L HN 0.357 nan 8.230 nan 0.000 0.432 144 N N -1.393 117.292 118.700 -0.025 0.000 2.223 144 N HA -0.139 4.599 4.740 -0.004 0.000 0.185 144 N C 1.817 177.323 175.510 -0.006 0.000 1.016 144 N CA 0.912 53.934 53.050 -0.046 0.000 0.863 144 N CB 0.048 38.506 38.487 -0.048 0.000 0.983 144 N HN 0.104 nan 8.380 nan 0.000 0.429 145 V N 0.626 120.555 119.914 0.026 0.000 2.307 145 V HA -0.193 3.925 4.120 -0.004 0.000 0.245 145 V C 1.962 178.078 176.094 0.036 0.000 1.045 145 V CA 1.362 63.680 62.300 0.030 0.000 1.024 145 V CB -0.467 31.387 31.823 0.051 0.000 0.651 145 V HN 0.278 nan 8.190 nan 0.000 0.449 146 I N 0.832 121.461 120.570 0.100 0.000 2.127 146 I HA -0.256 3.912 4.170 -0.004 0.000 0.241 146 I C 2.735 178.920 176.117 0.113 0.000 1.075 146 I CA 1.714 63.096 61.300 0.136 0.000 1.334 146 I CB -0.758 37.388 38.000 0.243 0.000 1.040 146 I HN 0.260 nan 8.210 nan 0.000 0.405 147 A N 0.709 123.660 122.820 0.217 0.000 1.917 147 A HA -0.227 4.090 4.320 -0.004 0.000 0.219 147 A C 2.508 180.105 177.584 0.021 0.000 1.182 147 A CA 2.243 54.394 52.037 0.190 0.000 0.633 147 A CB -0.975 18.022 19.000 -0.006 0.000 0.819 147 A HN 0.470 nan 8.150 nan 0.000 0.448 148 A N 0.621 123.422 122.820 -0.032 0.000 1.929 148 A HA -0.077 4.241 4.320 -0.004 0.000 0.216 148 A C 1.642 179.150 177.584 -0.127 0.000 1.176 148 A CA 1.856 53.854 52.037 -0.065 0.000 0.628 148 A CB -0.547 18.422 19.000 -0.052 0.000 0.816 148 A HN 0.680 nan 8.150 nan 0.000 0.444 149 D N -1.092 119.179 120.400 -0.215 0.000 2.333 149 D HA 0.023 4.660 4.640 -0.004 0.000 0.208 149 D C 1.417 177.346 176.300 -0.620 0.000 0.984 149 D CA 0.757 54.517 54.000 -0.401 0.000 0.873 149 D CB -0.443 40.105 40.800 -0.420 0.000 0.935 149 D HN 0.150 nan 8.370 nan 0.000 0.521 150 V N 1.226 120.853 119.914 -0.479 0.000 2.261 150 V HA -0.240 3.877 4.120 -0.004 0.000 0.246 150 V C 2.801 178.806 176.094 -0.148 0.000 1.047 150 V CA 2.343 64.467 62.300 -0.293 0.000 1.015 150 V CB -1.045 30.709 31.823 -0.114 0.000 0.642 150 V HN 0.563 nan 8.190 nan 0.000 0.446 151 T N -1.344 113.154 114.554 -0.093 0.000 3.007 151 T HA -0.138 4.210 4.350 -0.004 0.000 0.270 151 T C 1.817 176.482 174.700 -0.059 0.000 1.107 151 T CA 1.439 63.509 62.100 -0.050 0.000 1.118 151 T CB -0.323 68.529 68.868 -0.027 0.000 0.889 151 T HN 0.282 nan 8.240 nan 0.000 0.506 152 L N 2.058 123.227 121.223 -0.090 0.000 2.141 152 L HA 0.139 4.477 4.340 -0.004 0.000 0.209 152 L C 2.503 179.342 176.870 -0.051 0.000 1.094 152 L CA 1.571 56.370 54.840 -0.068 0.000 0.763 152 L CB -0.380 41.631 42.059 -0.080 0.000 0.908 152 L HN 0.372 nan 8.230 nan 0.000 0.437 153 V N -3.573 116.304 119.914 -0.062 0.000 2.992 153 V HA 0.607 4.724 4.120 -0.004 0.000 0.250 153 V C 1.032 177.120 176.094 -0.010 0.000 1.090 153 V CA 0.573 62.861 62.300 -0.021 0.000 1.101 153 V CB -0.555 31.274 31.823 0.011 0.000 0.743 153 V HN 0.432 nan 8.190 nan 0.000 0.468 154 G N -0.822 107.967 108.800 -0.018 0.000 2.570 154 G HA2 0.395 4.353 3.960 -0.004 0.000 0.310 154 G HA3 0.395 4.353 3.960 -0.004 0.000 0.310 154 G C -0.250 174.645 174.900 -0.007 0.000 1.266 154 G CA 0.509 45.604 45.100 -0.008 0.000 0.825 154 G HN -0.076 nan 8.290 nan 0.000 0.483 155 E N -0.597 119.602 120.200 -0.002 0.000 2.434 155 E HA 0.172 4.520 4.350 -0.004 0.000 0.207 155 E C 0.483 177.089 176.600 0.010 0.000 0.929 155 E CA 0.343 56.746 56.400 0.005 0.000 1.001 155 E CB 0.766 30.469 29.700 0.005 0.000 1.016 155 E HN 0.517 nan 8.360 nan 0.000 0.502 159 I N 2.362 122.818 120.570 -0.191 0.000 2.437 159 I HA 0.614 4.782 4.170 -0.004 0.000 0.298 159 I C -0.346 175.704 176.117 -0.111 0.000 0.984 159 I CA 0.012 61.174 61.300 -0.231 0.000 1.214 159 I CB 1.368 39.114 38.000 -0.424 0.000 1.365 159 I HN 0.794 nan 8.210 nan 0.000 0.469 160 S N 3.592 119.287 115.700 -0.008 0.000 2.596 160 S HA 0.516 4.984 4.470 -0.004 0.000 0.270 160 S C -0.744 173.949 174.600 0.154 0.000 1.155 160 S CA -0.754 57.514 58.200 0.114 0.000 0.827 160 S CB 1.824 65.046 63.200 0.036 0.000 1.130 160 S HN 0.534 nan 8.310 nan 0.000 0.467 161 T N 1.850 116.499 114.554 0.158 0.000 2.875 161 T HA 0.566 4.914 4.350 -0.004 0.000 0.284 161 T C -0.058 174.693 174.700 0.085 0.000 0.995 161 T CA -0.502 61.667 62.100 0.114 0.000 1.060 161 T CB 1.214 70.133 68.868 0.084 0.000 0.967 161 T HN 0.660 nan 8.240 nan 0.000 0.476 162 E N 1.502 121.753 120.200 0.085 0.000 3.995 162 E HA 0.282 4.630 4.350 -0.004 0.000 0.227 162 E C -0.496 176.132 176.600 0.046 0.000 0.888 162 E CA -0.701 55.743 56.400 0.075 0.000 1.376 162 E CB 0.667 30.435 29.700 0.113 0.000 1.869 162 E HN 0.507 nan 8.360 nan 0.000 0.399 163 E N 2.001 122.220 120.200 0.031 0.000 2.028 163 E HA 0.092 4.439 4.350 -0.004 0.000 0.266 163 E C -1.254 175.353 176.600 0.012 0.000 0.962 163 E CA -0.017 56.391 56.400 0.013 0.000 0.784 163 E CB 0.442 30.141 29.700 -0.002 0.000 1.114 163 E HN 0.357 nan 8.360 nan 0.000 0.414 164 D N 2.278 122.689 120.400 0.017 0.000 2.911 164 D HA -0.188 4.450 4.640 -0.004 0.000 0.227 164 D C -0.507 175.807 176.300 0.023 0.000 1.164 164 D CA 1.420 55.431 54.000 0.018 0.000 0.782 164 D CB -0.488 40.318 40.800 0.010 0.000 1.094 164 D HN 0.334 nan 8.370 nan 0.000 0.425 165 K N -0.258 120.165 120.400 0.038 0.000 2.501 165 K HA 0.532 4.850 4.320 -0.004 0.000 0.252 165 K C -0.923 175.713 176.600 0.059 0.000 0.934 165 K CA -0.773 55.550 56.287 0.059 0.000 0.797 165 K CB 1.445 34.004 32.500 0.098 0.000 1.270 165 K HN -0.141 nan 8.250 nan 0.000 0.431 166 I N 3.231 123.799 120.570 -0.003 0.000 2.331 166 I HA 0.266 4.433 4.170 -0.004 0.000 0.292 166 I C -0.252 175.814 176.117 -0.084 0.000 0.998 166 I CA -0.040 61.219 61.300 -0.068 0.000 1.267 166 I CB 1.306 39.124 38.000 -0.303 0.000 1.386 166 I HN 0.366 nan 8.210 nan 0.000 0.476 167 K N 7.249 127.581 120.400 -0.113 0.000 2.221 167 K HA 0.674 4.992 4.320 -0.004 0.000 0.258 167 K C -1.317 175.088 176.600 -0.325 0.000 0.944 167 K CA -0.512 55.570 56.287 -0.343 0.000 0.823 167 K CB 1.075 33.405 32.500 -0.283 0.000 1.113 167 K HN 0.533 nan 8.250 nan 0.000 0.431 168 I N 4.095 124.411 120.570 -0.423 0.000 2.439 168 I HA 0.229 4.396 4.170 -0.004 0.000 0.285 168 I C -0.730 175.209 176.117 -0.296 0.000 1.021 168 I CA -0.584 60.548 61.300 -0.280 0.000 1.091 168 I CB 1.941 39.833 38.000 -0.180 0.000 1.242 168 I HN 0.591 nan 8.210 nan 0.000 0.439 169 E N 5.370 125.455 120.200 -0.191 0.000 2.256 169 E HA 0.865 5.213 4.350 -0.004 0.000 0.267 169 E C -0.964 175.630 176.600 -0.010 0.000 0.892 169 E CA -0.952 55.367 56.400 -0.135 0.000 0.775 169 E CB 2.971 32.590 29.700 -0.135 0.000 1.207 169 E HN 0.624 nan 8.360 nan 0.000 0.420 170 A N 1.253 124.119 122.820 0.078 0.000 2.594 170 A HA 0.913 5.231 4.320 -0.004 0.000 0.291 170 A C -0.193 177.428 177.584 0.062 0.000 1.105 170 A CA -0.104 51.974 52.037 0.067 0.000 0.694 170 A CB 1.703 20.753 19.000 0.084 0.000 1.291 170 A HN 0.917 nan 8.150 nan 0.000 0.410 171 G N -0.049 108.768 108.800 0.029 0.000 2.655 171 G HA2 0.382 4.340 3.960 -0.004 0.000 0.680 171 G HA3 0.382 4.340 3.960 -0.004 0.000 0.680 171 G C -0.538 174.369 174.900 0.011 0.000 1.302 171 G CA 0.249 45.363 45.100 0.023 0.000 0.872 171 G HN 1.810 nan 8.290 nan 0.000 0.540 172 E N -0.914 119.292 120.200 0.010 0.000 2.405 172 E HA 0.745 5.092 4.350 -0.004 0.000 0.249 172 E C 0.908 177.512 176.600 0.006 0.000 1.028 172 E CA -0.397 56.005 56.400 0.004 0.000 0.897 172 E CB 0.989 30.690 29.700 0.003 0.000 1.262 172 E HN 0.235 nan 8.360 nan 0.000 0.442 173 E N 0.371 120.573 120.200 0.003 0.000 2.171 173 E HA -0.171 4.177 4.350 -0.004 0.000 0.197 173 E C 1.593 178.197 176.600 0.007 0.000 0.997 173 E CA 1.585 57.987 56.400 0.004 0.000 0.810 173 E CB -0.723 28.978 29.700 0.002 0.000 0.738 173 E HN 0.706 nan 8.360 nan 0.000 0.467 174 G N 1.544 110.349 108.800 0.007 0.000 2.705 174 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.214 174 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.214 174 G C 0.193 175.102 174.900 0.014 0.000 1.321 174 G CA 0.701 45.806 45.100 0.009 0.000 0.826 174 G HN 0.265 nan 8.290 nan 0.000 0.595 175 K N 1.374 121.785 120.400 0.017 0.000 2.290 175 K HA 0.504 4.822 4.320 -0.004 0.000 0.250 175 K C -0.217 176.406 176.600 0.038 0.000 1.092 175 K CA -0.335 55.968 56.287 0.026 0.000 1.006 175 K CB 1.388 33.902 32.500 0.024 0.000 1.549 175 K HN 0.091 nan 8.250 nan 0.000 0.436 176 R N 1.686 122.209 120.500 0.039 0.000 2.531 176 R HA 0.206 4.544 4.340 -0.004 0.000 0.273 176 R C -0.889 175.471 176.300 0.100 0.000 1.070 176 R CA -0.665 55.465 56.100 0.048 0.000 1.112 176 R CB 0.562 30.871 30.300 0.015 0.000 1.049 176 R HN 0.524 nan 8.270 nan 0.000 0.508 177 Y N 1.214 121.492 120.300 -0.037 0.000 2.376 177 Y HA 0.475 5.022 4.550 -0.004 0.000 0.340 177 Y C -1.288 174.564 175.900 -0.079 0.000 0.965 177 Y CA -0.819 57.253 58.100 -0.046 0.000 1.078 177 Y CB 1.559 39.991 38.460 -0.047 0.000 1.193 177 Y HN 0.277 nan 8.280 nan 0.000 0.452 178 V N 5.781 125.233 119.914 -0.770 0.000 2.668 178 V HA 0.896 5.014 4.120 -0.004 0.000 0.304 178 V C -1.412 174.126 176.094 -0.926 0.000 1.071 178 V CA -0.206 61.628 62.300 -0.777 0.000 0.894 178 V CB 1.422 32.994 31.823 -0.419 0.000 1.008 178 V HN 1.087 nan 8.190 nan 0.000 0.425 179 A N 6.079 128.361 122.820 -0.896 0.000 2.365 179 A HA 0.939 5.257 4.320 -0.004 0.000 0.318 179 A C -1.434 175.780 177.584 -0.617 0.000 1.091 179 A CA -0.437 51.263 52.037 -0.561 0.000 0.763 179 A CB 1.266 20.085 19.000 -0.302 0.000 1.248 179 A HN 0.740 nan 8.150 nan 0.000 0.442 180 F N 1.824 121.694 119.950 -0.133 0.000 2.477 180 F HA 0.581 5.106 4.527 -0.004 0.000 0.335 180 F C 0.059 175.807 175.800 -0.086 0.000 1.130 180 F CA -0.295 57.643 58.000 -0.104 0.000 0.948 180 F CB 1.651 40.600 39.000 -0.086 0.000 1.154 180 F HN 0.410 nan 8.300 nan 0.000 0.439 184 D N 1.423 121.847 120.400 0.040 0.000 2.946 184 D HA -0.160 4.478 4.640 -0.004 0.000 0.202 184 D C -0.659 175.660 176.300 0.032 0.000 1.068 184 D CA 1.397 55.418 54.000 0.035 0.000 1.011 184 D CB -0.133 40.684 40.800 0.028 0.000 1.105 184 D HN 0.552 nan 8.370 nan 0.000 0.425 185 K N -0.285 120.135 120.400 0.033 0.000 2.992 185 K HA 0.244 4.562 4.320 -0.004 0.000 0.178 185 K C -2.254 174.367 176.600 0.036 0.000 1.122 185 K CA -0.787 55.519 56.287 0.032 0.000 0.926 185 K CB 2.205 34.719 32.500 0.024 0.000 1.121 185 K HN 0.022 nan 8.250 nan 0.000 0.610 186 P HA 0.180 nan 4.420 nan 0.000 0.280 186 P C -0.003 177.339 177.300 0.069 0.000 1.431 186 P CA -0.279 62.853 63.100 0.053 0.000 1.058 186 P CB 0.409 32.144 31.700 0.059 0.000 1.521 187 L N 0.417 121.684 121.223 0.074 0.000 2.485 187 L HA 0.100 4.438 4.340 -0.004 0.000 0.275 187 L C 1.779 178.707 176.870 0.096 0.000 1.207 187 L CA 0.105 55.012 54.840 0.111 0.000 0.855 187 L CB 0.335 42.466 42.059 0.119 0.000 1.114 187 L HN -0.153 nan 8.230 nan 0.000 0.485 188 K N 1.055 121.519 120.400 0.107 0.000 2.098 188 K HA 0.075 4.392 4.320 -0.004 0.000 0.203 188 K C 0.049 176.695 176.600 0.076 0.000 1.051 188 K CA 0.808 57.143 56.287 0.080 0.000 0.957 188 K CB 0.308 32.852 32.500 0.072 0.000 0.738 188 K HN 0.541 nan 8.250 nan 0.000 0.447 189 E N -0.031 120.226 120.200 0.095 0.000 2.393 189 E HA 0.379 4.727 4.350 -0.004 0.000 0.273 189 E C -1.340 175.335 176.600 0.125 0.000 0.918 189 E CA -0.657 55.795 56.400 0.087 0.000 0.773 189 E CB 2.491 32.230 29.700 0.065 0.000 1.275 189 E HN -0.058 nan 8.360 nan 0.000 0.451 190 L N 1.460 122.744 121.223 0.102 0.000 2.516 190 L HA 0.372 4.709 4.340 -0.004 0.000 0.267 190 L C -1.397 175.521 176.870 0.079 0.000 0.957 190 L CA -0.327 54.585 54.840 0.121 0.000 0.860 190 L CB 1.729 43.845 42.059 0.094 0.000 1.265 190 L HN 0.697 nan 8.230 nan 0.000 0.403 191 S N 5.113 120.860 115.700 0.078 0.000 2.547 191 S HA 0.739 5.207 4.470 -0.004 0.000 0.281 191 S C -1.013 173.601 174.600 0.023 0.000 1.118 191 S CA -0.617 57.607 58.200 0.040 0.000 0.947 191 S CB 1.865 65.080 63.200 0.024 0.000 1.053 191 S HN 0.493 nan 8.310 nan 0.000 0.482 192 I N 3.486 124.061 120.570 0.007 0.000 2.495 192 I HA 0.324 4.492 4.170 -0.004 0.000 0.277 192 I C -0.342 175.764 176.117 -0.018 0.000 1.045 192 I CA -0.571 60.720 61.300 -0.015 0.000 1.135 192 I CB 1.632 39.630 38.000 -0.002 0.000 1.241 192 I HN 0.614 nan 8.210 nan 0.000 0.469 193 D N 2.340 122.722 120.400 -0.030 0.000 2.091 193 D HA -0.034 4.604 4.640 -0.004 0.000 0.199 193 D C 0.963 177.252 176.300 -0.019 0.000 0.980 193 D CA 1.557 55.544 54.000 -0.021 0.000 0.831 193 D CB 0.256 41.042 40.800 -0.023 0.000 0.987 193 D HN 0.547 nan 8.370 nan 0.000 0.460 194 T N -2.578 111.959 114.554 -0.028 0.000 2.916 194 T HA 0.430 4.777 4.350 -0.004 0.000 0.298 194 T C -0.110 174.576 174.700 -0.023 0.000 1.031 194 T CA -0.916 61.172 62.100 -0.019 0.000 0.993 194 T CB 1.913 70.774 68.868 -0.012 0.000 1.045 194 T HN -0.037 nan 8.240 nan 0.000 0.454 195 S N 1.752 117.448 115.700 -0.006 0.000 2.817 195 S HA 0.368 4.835 4.470 -0.004 0.000 0.333 195 S C 0.260 174.867 174.600 0.011 0.000 1.227 195 S CA 0.300 58.505 58.200 0.007 0.000 1.027 195 S CB -1.035 62.175 63.200 0.017 0.000 0.732 195 S HN 1.746 nan 8.310 nan 0.000 0.499 196 A N 3.427 126.268 122.820 0.035 0.000 2.594 196 A HA 0.749 5.066 4.320 -0.004 0.000 0.295 196 A C -0.475 177.222 177.584 0.188 0.000 1.071 196 A CA -0.207 51.876 52.037 0.076 0.000 0.685 196 A CB 1.880 20.878 19.000 -0.003 0.000 1.285 196 A HN 1.502 nan 8.150 nan 0.000 0.405 197 S N 0.395 116.208 115.700 0.187 0.000 2.572 197 S HA 0.796 5.264 4.470 -0.004 0.000 0.274 197 S C -0.927 173.734 174.600 0.102 0.000 1.150 197 S CA 0.269 58.564 58.200 0.158 0.000 0.944 197 S CB 1.505 64.746 63.200 0.068 0.000 1.071 197 S HN 2.102 nan 8.310 nan 0.000 0.479 198 S N 2.209 117.921 115.700 0.022 0.000 2.579 198 S HA 0.844 5.312 4.470 -0.004 0.000 0.272 198 S C -1.301 173.088 174.600 -0.352 0.000 1.141 198 S CA -0.157 57.947 58.200 -0.161 0.000 0.843 198 S CB 1.633 64.768 63.200 -0.109 0.000 1.122 198 S HN 1.603 nan 8.310 nan 0.000 0.468 199 S N 1.860 117.248 115.700 -0.520 0.000 2.536 199 S HA 0.850 5.318 4.470 -0.004 0.000 0.287 199 S C -1.656 172.540 174.600 -0.674 0.000 1.101 199 S CA -0.533 57.390 58.200 -0.461 0.000 0.950 199 S CB 0.988 64.054 63.200 -0.224 0.000 1.056 199 S HN 0.674 nan 8.310 nan 0.000 0.481 200 Y N 0.161 120.408 120.300 -0.089 0.000 2.605 200 Y HA 0.640 5.187 4.550 -0.005 0.000 0.343 200 Y C 0.659 176.538 175.900 -0.035 0.000 1.036 200 Y CA -1.092 56.977 58.100 -0.052 0.000 1.065 200 Y CB 1.808 40.226 38.460 -0.069 0.000 1.288 200 Y HN 0.802 nan 8.280 nan 0.000 0.481 201 S N 0.751 116.563 115.700 0.186 0.000 2.537 201 S HA 0.232 4.700 4.470 -0.004 0.000 0.286 201 S C 0.991 175.668 174.600 0.128 0.000 1.299 201 S CA 0.188 58.459 58.200 0.119 0.000 1.067 201 S CB 0.623 63.889 63.200 0.111 0.000 0.864 201 S HN 0.854 nan 8.310 nan 0.000 0.494 202 A N 4.307 127.178 122.820 0.085 0.000 1.929 202 A HA 0.068 4.386 4.320 -0.004 0.000 0.216 202 A C 1.192 178.841 177.584 0.109 0.000 1.176 202 A CA 0.828 52.924 52.037 0.098 0.000 0.628 202 A CB -0.662 18.365 19.000 0.046 0.000 0.816 202 A HN 0.923 nan 8.150 nan 0.000 0.444 206 K N 1.231 121.577 120.400 -0.090 0.000 2.032 206 K HA -0.171 4.147 4.320 -0.004 0.000 0.209 206 K C 0.939 177.378 176.600 -0.268 0.000 1.048 206 K CA 2.533 58.709 56.287 -0.184 0.000 0.927 206 K CB -0.443 32.021 32.500 -0.060 0.000 0.712 206 K HN 0.344 nan 8.250 nan 0.000 0.441 207 D N 0.101 120.373 120.400 -0.213 0.000 2.117 207 D HA -0.083 4.554 4.640 -0.004 0.000 0.198 207 D C 1.755 177.806 176.300 -0.415 0.000 0.982 207 D CA 1.445 55.313 54.000 -0.219 0.000 0.828 207 D CB -0.167 40.565 40.800 -0.114 0.000 0.967 207 D HN 0.332 nan 8.370 nan 0.000 0.464 208 A N 0.243 122.691 122.820 -0.620 0.000 1.902 208 A HA -0.119 4.199 4.320 -0.004 0.000 0.217 208 A C 2.396 179.287 177.584 -1.155 0.000 1.181 208 A CA 1.011 52.252 52.037 -1.326 0.000 0.623 208 A CB -0.721 17.634 19.000 -1.075 0.000 0.818 208 A HN 0.158 nan 8.150 nan 0.000 0.443 209 V N -0.032 119.403 119.914 -0.799 0.000 2.626 209 V HA -0.196 3.922 4.120 -0.004 0.000 0.252 209 V C 2.447 178.331 176.094 -0.350 0.000 1.067 209 V CA 2.156 64.099 62.300 -0.594 0.000 1.081 209 V CB -0.487 30.898 31.823 -0.729 0.000 0.686 209 V HN 0.619 nan 8.190 nan 0.000 0.468 210 K N 0.114 120.327 120.400 -0.312 0.000 2.148 210 K HA -0.115 4.203 4.320 -0.004 0.000 0.204 210 K C 1.999 178.554 176.600 -0.075 0.000 1.050 210 K CA 1.285 57.475 56.287 -0.162 0.000 0.942 210 K CB -0.373 32.047 32.500 -0.133 0.000 0.724 210 K HN 0.539 nan 8.250 nan 0.000 0.446 211 G N 0.479 109.219 108.800 -0.101 0.000 2.598 211 G HA2 -0.111 3.847 3.960 -0.004 0.000 0.215 211 G HA3 -0.111 3.847 3.960 -0.004 0.000 0.215 211 G C 1.199 176.269 174.900 0.283 0.000 1.131 211 G CA 0.114 45.323 45.100 0.181 0.000 0.785 211 G HN 0.181 nan 8.290 nan 0.000 0.539 212 L N -0.426 120.874 121.223 0.129 0.000 2.558 212 L HA 0.227 4.565 4.340 -0.004 0.000 0.225 212 L C 1.113 178.169 176.870 0.309 0.000 1.128 212 L CA -0.244 54.730 54.840 0.223 0.000 0.868 212 L CB -0.038 42.037 42.059 0.027 0.000 1.006 212 L HN 0.061 nan 8.230 nan 0.000 0.454 213 R N 0.561 121.156 120.500 0.158 0.000 2.484 213 R HA 0.214 4.551 4.340 -0.004 0.000 0.293 213 R C 1.182 177.472 176.300 -0.018 0.000 1.023 213 R CA 0.922 57.058 56.100 0.060 0.000 1.037 213 R CB 0.194 30.500 30.300 0.010 0.000 0.951 213 R HN 0.288 nan 8.270 nan 0.000 0.418 214 G N 2.323 111.053 108.800 -0.116 0.000 2.195 214 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.246 214 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.246 214 G C -0.183 174.376 174.900 -0.569 0.000 0.984 214 G CA -0.536 44.361 45.100 -0.338 0.000 0.633 214 G HN 0.490 nan 8.290 nan 0.000 0.525 215 F N 2.067 121.969 119.950 -0.081 0.000 2.325 215 F HA 0.532 5.057 4.527 -0.004 0.000 0.369 215 F C 1.404 177.181 175.800 -0.038 0.000 1.095 215 F CA -0.108 57.847 58.000 -0.074 0.000 1.082 215 F CB 1.805 40.761 39.000 -0.073 0.000 1.289 215 F HN 0.121 nan 8.300 nan 0.000 0.462 216 S N 1.519 117.265 115.700 0.077 0.000 2.501 216 S HA 0.323 4.791 4.470 -0.004 0.000 0.220 216 S C 1.002 175.642 174.600 0.068 0.000 0.997 216 S CA 0.069 58.301 58.200 0.053 0.000 0.919 216 S CB -0.035 63.174 63.200 0.014 0.000 0.778 216 S HN 0.494 nan 8.310 nan 0.000 0.523 217 A N 2.646 125.522 122.820 0.093 0.000 2.366 217 A HA 0.600 4.918 4.320 -0.004 0.000 0.249 217 A C -2.389 175.237 177.584 0.071 0.000 1.084 217 A CA -1.518 50.565 52.037 0.077 0.000 0.794 217 A CB -0.678 18.372 19.000 0.084 0.000 1.034 217 A HN 0.308 nan 8.150 nan 0.000 0.491 218 P HA 0.108 nan 4.420 nan 0.000 0.264 218 P C -0.081 177.242 177.300 0.040 0.000 1.179 218 P CA 0.693 63.822 63.100 0.049 0.000 0.763 218 P CB 0.414 32.141 31.700 0.046 0.000 0.806 222 S N 3.179 118.782 115.700 -0.161 0.000 2.564 222 S HA 1.036 5.504 4.470 -0.004 0.000 0.274 222 S C -0.909 173.834 174.600 0.238 0.000 1.124 222 S CA -0.833 57.365 58.200 -0.003 0.000 0.869 222 S CB 2.682 65.820 63.200 -0.103 0.000 1.105 222 S HN 1.786 nan 8.310 nan 0.000 0.472 223 F N -1.809 118.178 119.950 0.062 0.000 3.122 223 F HA 0.934 5.458 4.527 -0.005 0.000 0.325 223 F C -0.376 175.511 175.800 0.146 0.000 1.162 223 F CA -0.598 57.491 58.000 0.149 0.000 0.876 223 F CB 0.714 39.856 39.000 0.237 0.000 1.429 223 F HN 1.022 nan 8.300 nan 0.000 0.484 224 G N -0.525 108.451 108.800 0.294 0.000 2.600 224 G HA2 0.444 4.401 3.960 -0.004 0.000 0.293 224 G HA3 0.444 4.401 3.960 -0.004 0.000 0.293 224 G C -1.922 173.118 174.900 0.232 0.000 1.408 224 G CA -0.939 44.234 45.100 0.122 0.000 0.782 224 G HN 0.663 nan 8.290 nan 0.000 0.482 225 E N 1.824 122.099 120.200 0.126 0.000 2.614 225 E HA -0.032 4.315 4.350 -0.004 0.000 0.245 225 E C 0.056 176.704 176.600 0.081 0.000 1.039 225 E CA 0.273 56.732 56.400 0.099 0.000 0.948 225 E CB 0.026 29.760 29.700 0.056 0.000 0.937 225 E HN 0.466 nan 8.360 nan 0.000 0.498 226 N N 2.166 120.899 118.700 0.055 0.000 2.707 226 N HA -0.247 4.491 4.740 -0.004 0.000 0.253 226 N C -0.564 174.985 175.510 0.065 0.000 0.998 226 N CA 0.904 53.966 53.050 0.019 0.000 0.751 226 N CB -1.174 37.315 38.487 0.003 0.000 0.920 226 N HN 0.402 nan 8.380 nan 0.000 0.539 227 L N -1.036 120.269 121.223 0.137 0.000 2.301 227 L HA 0.617 4.954 4.340 -0.004 0.000 0.264 227 L C -1.939 175.133 176.870 0.335 0.000 1.016 227 L CA -2.065 52.894 54.840 0.199 0.000 0.821 227 L CB 1.784 43.965 42.059 0.204 0.000 1.346 227 L HN -0.202 nan 8.230 nan 0.000 0.429 231 I N 3.742 124.087 120.570 -0.374 0.000 2.465 231 I HA 0.389 4.557 4.170 -0.004 0.000 0.291 231 I C -0.945 175.057 176.117 -0.192 0.000 1.014 231 I CA -0.621 60.553 61.300 -0.211 0.000 1.093 231 I CB 1.952 39.899 38.000 -0.088 0.000 1.267 231 I HN 0.559 nan 8.210 nan 0.000 0.431 232 D N 6.591 126.882 120.400 -0.181 0.000 2.966 232 D HA 0.475 5.113 4.640 -0.004 0.000 0.222 232 D C -1.617 174.644 176.300 -0.064 0.000 1.292 232 D CA -0.313 53.595 54.000 -0.154 0.000 0.907 232 D CB 2.246 42.908 40.800 -0.229 0.000 1.621 232 D HN 0.237 nan 8.370 nan 0.000 0.557 233 V N 1.111 121.001 119.914 -0.041 0.000 2.735 233 V HA 0.509 4.627 4.120 -0.004 0.000 0.310 233 V C -0.003 176.153 176.094 0.104 0.000 1.061 233 V CA -0.982 61.320 62.300 0.003 0.000 0.913 233 V CB 1.859 33.602 31.823 -0.133 0.000 1.005 233 V HN 0.672 nan 8.190 nan 0.000 0.428 234 E N 2.235 122.485 120.200 0.084 0.000 2.146 234 E HA 0.617 4.964 4.350 -0.004 0.000 0.282 234 E C 0.129 176.798 176.600 0.116 0.000 0.989 234 E CA -0.519 55.819 56.400 -0.104 0.000 0.799 234 E CB 1.532 31.084 29.700 -0.247 0.000 1.088 234 E HN 0.993 nan 8.360 nan 0.000 0.397 235 A N 3.582 126.565 122.820 0.271 0.000 2.483 235 A HA 0.017 4.334 4.320 -0.004 0.000 0.238 235 A C 1.305 178.990 177.584 0.167 0.000 1.070 235 A CA -0.301 51.917 52.037 0.302 0.000 0.770 235 A CB 0.696 19.906 19.000 0.350 0.000 1.008 235 A HN 0.649 nan 8.150 nan 0.000 0.497 236 V N 2.219 122.193 119.914 0.099 0.000 2.392 236 V HA -0.189 3.928 4.120 -0.004 0.000 0.249 236 V C 2.307 178.434 176.094 0.055 0.000 1.059 236 V CA 2.664 64.998 62.300 0.057 0.000 1.051 236 V CB -0.515 31.321 31.823 0.022 0.000 0.658 236 V HN 0.893 nan 8.190 nan 0.000 0.455 237 S N -0.673 115.077 115.700 0.084 0.000 2.603 237 S HA 0.415 4.882 4.470 -0.004 0.000 0.220 237 S C 0.758 175.395 174.600 0.060 0.000 0.967 237 S CA 0.723 58.931 58.200 0.014 0.000 0.920 237 S CB 0.082 63.244 63.200 -0.064 0.000 0.773 237 S HN 0.996 nan 8.310 nan 0.000 0.529 238 G N -0.202 108.719 108.800 0.200 0.000 2.640 238 G HA2 0.468 4.425 3.960 -0.004 0.000 0.686 238 G HA3 0.468 4.425 3.960 -0.004 0.000 0.686 238 G C -0.224 174.902 174.900 0.376 0.000 1.229 238 G CA -0.519 44.704 45.100 0.205 0.000 0.796 238 G HN 1.115 nan 8.290 nan 0.000 0.654 239 G N 1.336 110.235 108.800 0.165 0.000 2.770 239 G HA2 0.425 4.383 3.960 -0.004 0.000 0.686 239 G HA3 0.425 4.383 3.960 -0.004 0.000 0.686 239 G C -0.518 174.456 174.900 0.124 0.000 1.180 239 G CA 0.145 45.312 45.100 0.113 0.000 0.767 239 G HN 1.375 nan 8.290 nan 0.000 0.646 243 F N 5.059 124.887 119.950 -0.203 0.000 2.563 243 F HA 0.701 5.226 4.527 -0.004 0.000 0.316 243 F C -1.130 174.532 175.800 -0.229 0.000 1.076 243 F CA -0.225 57.700 58.000 -0.124 0.000 0.921 243 F CB 1.927 40.850 39.000 -0.128 0.000 1.209 243 F HN 0.400 nan 8.300 nan 0.000 0.462 244 W N 3.446 124.837 121.300 0.153 0.000 2.785 244 W HA 0.757 5.417 4.660 -0.000 0.000 0.333 244 W C -1.287 175.284 176.519 0.087 0.000 1.062 244 W CA -0.463 56.932 57.345 0.083 0.000 1.233 244 W CB 1.801 31.291 29.460 0.050 0.000 1.413 244 W HN 0.154 nan 8.180 nan 0.000 0.489 245 I N 3.482 124.216 120.570 0.274 0.000 2.418 245 I HA 0.458 4.626 4.170 -0.004 0.000 0.287 245 I C 0.356 176.661 176.117 0.314 0.000 1.008 245 I CA -0.949 60.464 61.300 0.187 0.000 1.104 245 I CB 1.373 39.353 38.000 -0.032 0.000 1.264 245 I HN 0.477 nan 8.210 nan 0.000 0.438 246 A N 8.892 131.885 122.820 0.289 0.000 2.511 246 A HA 0.463 4.781 4.320 -0.004 0.000 0.242 246 A C -2.196 175.586 177.584 0.330 0.000 1.069 246 A CA -0.748 51.449 52.037 0.266 0.000 0.763 246 A CB -0.512 18.584 19.000 0.161 0.000 1.001 246 A HN 0.449 nan 8.150 nan 0.000 0.498 247 P HA 0.358 nan 4.420 nan 0.000 0.279 247 P C -0.464 176.815 177.300 -0.035 0.000 1.282 247 P CA -0.287 62.800 63.100 -0.022 0.000 0.788 247 P CB 0.784 32.457 31.700 -0.044 0.000 1.139 248 R N -0.841 119.584 120.500 -0.124 0.000 2.923 248 R HA 0.496 4.834 4.340 -0.004 0.000 0.252 248 R C 0.405 176.667 176.300 -0.063 0.000 1.130 248 R CA -1.414 54.645 56.100 -0.068 0.000 1.043 248 R CB 0.465 30.724 30.300 -0.069 0.000 1.205 248 R HN 0.373 nan 8.270 nan 0.000 0.495 249 L N 0.000 121.200 121.223 -0.038 0.000 2.949 249 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 249 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 249 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502