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 3kzl_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXNDIVAS TQLPNTIKTI TNDLRKLGLK KGXTVIVHSS LSSIGWISGG DATA SEQUENCE AVAVVEALXE VITEEGTIIX PTQSSDLSDP KHWSRPPVPE EWWQIIRDNV DATA SEQUENCE PAFEPHITPT RAXGKVVECF RTYPNVVRSN HPLGSFAAWG RHAEEITVNQ DATA SEQUENCE SLSXSLGEES PLRKIYDLDG YILLIGVGYD SNTSVGLSEV RSGACELIKV DATA SEQUENCE GAPIIENGER VWKEFVDXDY DSDKFVEIGV EFEQKGTVTX GKIGNAKCRL DATA SEQUENCE XKQRDIVDFG TEWFRK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.616 174.600 0.026 0.000 1.055 -2 S CA 0.000 58.213 58.200 0.021 0.000 1.107 -2 S CB 0.000 63.213 63.200 0.021 0.000 0.593 -1 N N 1.370 120.084 118.700 0.025 0.000 2.325 -1 N HA 0.385 5.121 4.740 -0.007 0.000 0.182 -1 N C 0.693 176.225 175.510 0.036 0.000 1.088 -1 N CA 0.597 53.665 53.050 0.029 0.000 0.879 -1 N CB 0.335 38.835 38.487 0.022 0.000 0.983 -1 N HN 0.749 nan 8.380 nan 0.000 0.471 3 D N 1.784 122.198 120.400 0.024 0.000 2.117 3 D HA 0.076 4.712 4.640 -0.007 0.000 0.197 3 D C 1.973 178.300 176.300 0.045 0.000 0.987 3 D CA 1.095 55.112 54.000 0.028 0.000 0.829 3 D CB 0.199 41.016 40.800 0.028 0.000 0.961 3 D HN 0.394 nan 8.370 nan 0.000 0.460 4 I N 0.367 120.979 120.570 0.071 0.000 2.179 4 I HA -0.229 3.937 4.170 -0.007 0.000 0.242 4 I C 2.474 178.673 176.117 0.137 0.000 1.088 4 I CA 0.586 61.953 61.300 0.112 0.000 1.357 4 I CB -0.118 37.976 38.000 0.156 0.000 1.051 4 I HN -0.120 nan 8.210 nan 0.000 0.409 5 V N 1.010 120.984 119.914 0.099 0.000 2.261 5 V HA -0.329 3.787 4.120 -0.007 0.000 0.246 5 V C 2.711 178.806 176.094 0.001 0.000 1.047 5 V CA 2.102 64.404 62.300 0.004 0.000 1.015 5 V CB -1.012 30.714 31.823 -0.163 0.000 0.642 5 V HN 0.520 nan 8.190 nan 0.000 0.446 6 A N 0.476 123.294 122.820 -0.003 0.000 2.032 6 A HA -0.236 4.080 4.320 -0.007 0.000 0.221 6 A C 2.427 180.021 177.584 0.017 0.000 1.165 6 A CA 2.295 54.332 52.037 -0.001 0.000 0.645 6 A CB -0.707 18.293 19.000 -0.002 0.000 0.807 6 A HN 0.734 nan 8.150 nan 0.000 0.453 7 S N -1.378 114.344 115.700 0.036 0.000 2.561 7 S HA 0.073 4.539 4.470 -0.007 0.000 0.225 7 S C 0.552 175.180 174.600 0.046 0.000 0.977 7 S CA 0.725 58.949 58.200 0.039 0.000 0.926 7 S CB -0.460 62.767 63.200 0.045 0.000 0.769 7 S HN 0.370 nan 8.310 nan 0.000 0.533 8 T N 2.333 116.922 114.554 0.058 0.000 2.823 8 T HA 0.396 4.742 4.350 -0.007 0.000 0.279 8 T C 0.381 175.109 174.700 0.046 0.000 0.998 8 T CA -0.730 61.412 62.100 0.070 0.000 0.994 8 T CB 1.839 70.788 68.868 0.134 0.000 0.960 8 T HN 0.013 nan 8.240 nan 0.000 0.448 9 Q N 1.359 121.183 119.800 0.041 0.000 2.033 9 Q HA 0.244 4.580 4.340 -0.007 0.000 0.196 9 Q C 0.320 176.338 176.000 0.032 0.000 0.970 9 Q CA 1.091 56.910 55.803 0.027 0.000 0.828 9 Q CB 0.092 28.843 28.738 0.022 0.000 0.895 9 Q HN 0.567 nan 8.270 nan 0.000 0.440 10 L N 0.732 121.986 121.223 0.051 0.000 2.371 10 L HA 0.413 4.749 4.340 -0.007 0.000 0.262 10 L C -2.350 174.592 176.870 0.119 0.000 1.006 10 L CA -2.283 52.596 54.840 0.065 0.000 0.818 10 L CB 1.897 43.985 42.059 0.048 0.000 1.354 10 L HN -0.081 nan 8.230 nan 0.000 0.415 11 P HA 0.008 nan 4.420 nan 0.000 0.265 11 P C -1.119 176.272 177.300 0.152 0.000 1.187 11 P CA -0.050 63.227 63.100 0.296 0.000 0.766 11 P CB 0.260 32.183 31.700 0.371 0.000 0.820 12 N N 1.286 120.048 118.700 0.103 0.000 2.488 12 N HA 0.230 4.966 4.740 -0.007 0.000 0.274 12 N C 0.250 175.734 175.510 -0.042 0.000 1.111 12 N CA 0.246 53.299 53.050 0.006 0.000 0.974 12 N CB 0.786 39.252 38.487 -0.036 0.000 1.089 12 N HN 0.477 nan 8.380 nan 0.000 0.465 13 T N -2.116 112.419 114.554 -0.031 0.000 2.907 13 T HA 0.444 4.790 4.350 -0.007 0.000 0.290 13 T C 1.654 176.325 174.700 -0.049 0.000 1.066 13 T CA -0.788 61.288 62.100 -0.041 0.000 1.012 13 T CB 0.818 69.684 68.868 -0.004 0.000 1.184 13 T HN 0.271 nan 8.240 nan 0.000 0.522 14 I N 0.746 121.286 120.570 -0.050 0.000 2.185 14 I HA -0.232 3.934 4.170 -0.007 0.000 0.246 14 I C 2.631 178.726 176.117 -0.036 0.000 1.088 14 I CA 1.462 62.734 61.300 -0.048 0.000 1.347 14 I CB -0.293 37.685 38.000 -0.037 0.000 1.041 14 I HN 0.656 nan 8.210 nan 0.000 0.415 15 K N 0.232 120.619 120.400 -0.023 0.000 2.025 15 K HA -0.155 4.161 4.320 -0.007 0.000 0.207 15 K C 2.223 178.812 176.600 -0.017 0.000 1.049 15 K CA 2.138 58.416 56.287 -0.015 0.000 0.933 15 K CB -0.770 31.727 32.500 -0.006 0.000 0.714 15 K HN 0.500 nan 8.250 nan 0.000 0.438 16 T N 0.006 114.552 114.554 -0.014 0.000 2.788 16 T HA -0.082 4.264 4.350 -0.007 0.000 0.268 16 T C 2.130 176.815 174.700 -0.024 0.000 1.044 16 T CA 0.953 63.046 62.100 -0.013 0.000 1.139 16 T CB -0.381 68.484 68.868 -0.004 0.000 0.867 16 T HN 0.092 nan 8.240 nan 0.000 0.454 17 I N 1.339 121.887 120.570 -0.037 0.000 2.286 17 I HA -0.113 4.053 4.170 -0.007 0.000 0.245 17 I C 2.950 179.038 176.117 -0.048 0.000 1.104 17 I CA 1.295 62.566 61.300 -0.048 0.000 1.397 17 I CB -0.753 37.207 38.000 -0.066 0.000 1.072 17 I HN 0.275 nan 8.210 nan 0.000 0.417 18 T N 0.482 115.010 114.554 -0.044 0.000 2.684 18 T HA -0.229 4.117 4.350 -0.007 0.000 0.267 18 T C 1.708 176.388 174.700 -0.034 0.000 1.036 18 T CA 2.110 64.186 62.100 -0.041 0.000 1.148 18 T CB -0.464 68.384 68.868 -0.033 0.000 0.863 18 T HN 0.335 nan 8.240 nan 0.000 0.436 19 N N 0.973 119.656 118.700 -0.027 0.000 2.120 19 N HA -0.128 4.608 4.740 -0.007 0.000 0.188 19 N C 1.482 176.976 175.510 -0.026 0.000 1.024 19 N CA 1.472 54.509 53.050 -0.022 0.000 0.852 19 N CB -0.203 38.274 38.487 -0.015 0.000 1.003 19 N HN 0.203 nan 8.380 nan 0.000 0.424 20 D N 0.137 120.520 120.400 -0.027 0.000 2.117 20 D HA -0.126 4.510 4.640 -0.007 0.000 0.197 20 D C 2.018 178.296 176.300 -0.037 0.000 0.987 20 D CA 0.729 54.712 54.000 -0.029 0.000 0.829 20 D CB -0.362 40.421 40.800 -0.028 0.000 0.961 20 D HN 0.337 nan 8.370 nan 0.000 0.460 21 L N 0.446 121.642 121.223 -0.046 0.000 2.012 21 L HA -0.166 4.170 4.340 -0.007 0.000 0.210 21 L C 2.652 179.488 176.870 -0.056 0.000 1.073 21 L CA 1.256 56.062 54.840 -0.056 0.000 0.748 21 L CB -0.237 41.783 42.059 -0.065 0.000 0.891 21 L HN -0.029 nan 8.230 nan 0.000 0.431 22 R N 0.118 120.589 120.500 -0.048 0.000 2.073 22 R HA -0.165 4.171 4.340 -0.007 0.000 0.234 22 R C 2.301 178.576 176.300 -0.042 0.000 1.134 22 R CA 1.312 57.385 56.100 -0.046 0.000 0.952 22 R CB -0.284 29.995 30.300 -0.034 0.000 0.850 22 R HN 0.345 nan 8.270 nan 0.000 0.433 23 K N 0.531 120.911 120.400 -0.033 0.000 2.152 23 K HA -0.160 4.157 4.320 -0.007 0.000 0.206 23 K C 1.985 178.567 176.600 -0.030 0.000 1.048 23 K CA 0.985 57.256 56.287 -0.027 0.000 0.933 23 K CB -0.203 32.284 32.500 -0.021 0.000 0.721 23 K HN 0.041 nan 8.250 nan 0.000 0.447 24 L N -0.272 120.929 121.223 -0.037 0.000 2.201 24 L HA -0.031 4.305 4.340 -0.007 0.000 0.212 24 L C 1.130 177.970 176.870 -0.050 0.000 1.105 24 L CA 2.011 56.828 54.840 -0.037 0.000 0.775 24 L CB 0.035 42.069 42.059 -0.041 0.000 0.913 24 L HN 0.428 nan 8.230 nan 0.000 0.440 25 G N -1.811 106.948 108.800 -0.068 0.000 2.183 25 G HA2 -0.180 3.777 3.960 -0.007 0.000 0.168 25 G HA3 -0.180 3.777 3.960 -0.007 0.000 0.168 25 G C -0.122 174.682 174.900 -0.161 0.000 1.008 25 G CA -0.024 45.018 45.100 -0.098 0.000 0.677 25 G HN 0.166 nan 8.290 nan 0.000 0.498 26 L N 1.562 122.699 121.223 -0.143 0.000 2.453 26 L HA 0.573 4.909 4.340 -0.007 0.000 0.272 26 L C 0.550 177.344 176.870 -0.127 0.000 1.182 26 L CA 0.716 55.458 54.840 -0.164 0.000 0.858 26 L CB 0.620 42.608 42.059 -0.118 0.000 1.120 26 L HN 0.210 nan 8.230 nan 0.000 0.474 27 K N 3.521 123.840 120.400 -0.136 0.000 2.443 27 K HA 0.330 4.646 4.320 -0.007 0.000 0.251 27 K C -0.865 175.709 176.600 -0.044 0.000 0.972 27 K CA -1.208 55.031 56.287 -0.081 0.000 0.833 27 K CB 1.990 34.440 32.500 -0.084 0.000 1.317 27 K HN 0.376 nan 8.250 nan 0.000 0.441 28 K N 1.101 121.491 120.400 -0.016 0.000 2.550 28 K HA 0.040 4.356 4.320 -0.007 0.000 0.280 28 K C 0.257 176.865 176.600 0.013 0.000 0.987 28 K CA 1.499 57.791 56.287 0.009 0.000 1.048 28 K CB -0.073 32.434 32.500 0.011 0.000 0.879 28 K HN 0.781 nan 8.250 nan 0.000 0.491 32 V N 5.044 125.021 119.914 0.105 0.000 2.733 32 V HA 0.765 4.881 4.120 -0.007 0.000 0.306 32 V C -1.132 174.972 176.094 0.017 0.000 1.084 32 V CA -0.844 61.505 62.300 0.082 0.000 0.905 32 V CB 1.761 33.608 31.823 0.040 0.000 1.010 32 V HN 0.926 nan 8.190 nan 0.000 0.424 33 I N 6.850 127.423 120.570 0.006 0.000 2.359 33 I HA 0.702 4.868 4.170 -0.007 0.000 0.294 33 I C -1.035 174.977 176.117 -0.174 0.000 0.987 33 I CA -0.384 60.873 61.300 -0.072 0.000 1.225 33 I CB 1.588 39.587 38.000 -0.002 0.000 1.366 33 I HN 0.505 nan 8.210 nan 0.000 0.466 34 V N 7.003 126.711 119.914 -0.344 0.000 2.604 34 V HA 0.515 4.631 4.120 -0.007 0.000 0.305 34 V C -0.644 175.127 176.094 -0.538 0.000 1.043 34 V CA -0.652 61.446 62.300 -0.336 0.000 0.888 34 V CB 1.649 33.297 31.823 -0.291 0.000 0.995 34 V HN 0.621 nan 8.190 nan 0.000 0.429 35 H N 2.639 121.661 119.070 -0.080 0.000 2.609 35 H HA 0.732 5.284 4.556 -0.007 0.000 0.344 35 H C -0.398 174.885 175.328 -0.075 0.000 1.040 35 H CA -0.324 55.682 56.048 -0.069 0.000 1.216 35 H CB 2.298 32.023 29.762 -0.062 0.000 1.529 35 H HN 0.796 nan 8.280 nan 0.000 0.519 36 S N 1.624 117.338 115.700 0.023 0.000 2.607 36 S HA 0.520 4.986 4.470 -0.007 0.000 0.273 36 S C -0.737 173.857 174.600 -0.010 0.000 1.148 36 S CA -0.969 57.222 58.200 -0.014 0.000 0.833 36 S CB 2.536 65.701 63.200 -0.057 0.000 1.130 36 S HN 0.461 nan 8.310 nan 0.000 0.470 37 S N 0.925 116.614 115.700 -0.018 0.000 2.659 37 S HA 0.464 4.930 4.470 -0.007 0.000 0.312 37 S C 0.310 174.895 174.600 -0.026 0.000 1.114 37 S CA -0.808 57.382 58.200 -0.016 0.000 1.063 37 S CB 1.030 64.225 63.200 -0.008 0.000 0.996 37 S HN 0.847 nan 8.310 nan 0.000 0.478 38 L N 5.687 126.892 121.223 -0.031 0.000 2.056 38 L HA 0.039 4.375 4.340 -0.007 0.000 0.207 38 L C 2.565 179.413 176.870 -0.036 0.000 1.078 38 L CA 2.650 57.463 54.840 -0.045 0.000 0.749 38 L CB -0.759 41.270 42.059 -0.051 0.000 0.901 38 L HN 0.897 nan 8.230 nan 0.000 0.433 39 S N -1.540 114.150 115.700 -0.016 0.000 2.423 39 S HA -0.179 4.287 4.470 -0.007 0.000 0.231 39 S C 2.121 176.725 174.600 0.005 0.000 1.014 39 S CA 1.050 59.251 58.200 0.001 0.000 0.965 39 S CB -1.123 62.085 63.200 0.013 0.000 0.785 39 S HN 0.651 nan 8.310 nan 0.000 0.495 40 S N 2.061 117.760 115.700 -0.002 0.000 2.419 40 S HA 0.002 4.468 4.470 -0.007 0.000 0.233 40 S C 1.760 176.360 174.600 -0.000 0.000 1.016 40 S CA 0.979 59.179 58.200 0.001 0.000 0.974 40 S CB -0.898 62.300 63.200 -0.004 0.000 0.786 40 S HN 0.602 nan 8.310 nan 0.000 0.492 41 I N 1.637 122.200 120.570 -0.011 0.000 2.353 41 I HA 0.202 4.368 4.170 -0.007 0.000 0.248 41 I C 1.644 177.765 176.117 0.007 0.000 1.119 41 I CA 0.846 62.138 61.300 -0.014 0.000 1.417 41 I CB -0.850 37.126 38.000 -0.040 0.000 1.078 41 I HN 0.676 nan 8.210 nan 0.000 0.421 42 G N -0.389 108.424 108.800 0.022 0.000 2.498 42 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.651 42 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.651 42 G C -1.307 173.646 174.900 0.088 0.000 1.284 42 G CA -0.617 44.527 45.100 0.072 0.000 0.950 42 G HN 0.195 nan 8.290 nan 0.000 0.511 43 W N 0.428 121.725 121.300 -0.004 0.000 2.308 43 W HA 0.639 5.299 4.660 0.001 0.000 0.324 43 W C 0.275 176.791 176.519 -0.005 0.000 1.387 43 W CA -0.062 57.281 57.345 -0.003 0.000 1.250 43 W CB 0.249 29.707 29.460 -0.002 0.000 1.257 43 W HN 0.454 nan 8.180 nan 0.000 0.554 44 I N 5.884 125.899 120.570 -0.926 0.000 2.436 44 I HA 0.071 4.237 4.170 -0.007 0.000 0.289 44 I C 0.194 175.554 176.117 -1.262 0.000 1.010 44 I CA -0.852 59.989 61.300 -0.766 0.000 1.098 44 I CB 1.775 39.510 38.000 -0.441 0.000 1.266 44 I HN 0.254 nan 8.210 nan 0.000 0.434 45 S N 4.541 119.730 115.700 -0.853 0.000 2.429 45 S HA 0.449 4.915 4.470 -0.007 0.000 0.292 45 S C 0.926 175.351 174.600 -0.292 0.000 1.183 45 S CA 0.850 58.735 58.200 -0.525 0.000 1.088 45 S CB -0.271 62.888 63.200 -0.068 0.000 1.018 45 S HN 1.061 nan 8.310 nan 0.000 0.511 46 G N 3.366 112.007 108.800 -0.265 0.000 2.284 46 G HA2 -0.008 3.948 3.960 -0.007 0.000 0.201 46 G HA3 -0.008 3.948 3.960 -0.007 0.000 0.201 46 G C 1.128 175.929 174.900 -0.164 0.000 0.998 46 G CA 0.290 45.300 45.100 -0.149 0.000 0.651 46 G HN 1.824 nan 8.290 nan 0.000 0.489 47 G N 0.498 109.135 108.800 -0.270 0.000 2.596 47 G HA2 0.090 4.046 3.960 -0.007 0.000 0.295 47 G HA3 0.090 4.046 3.960 -0.007 0.000 0.295 47 G C 1.613 176.427 174.900 -0.144 0.000 1.240 47 G CA 2.487 47.456 45.100 -0.217 0.000 0.985 47 G HN 1.931 nan 8.290 nan 0.000 0.555 48 A N -1.241 121.526 122.820 -0.089 0.000 1.940 48 A HA 0.165 4.481 4.320 -0.007 0.000 0.219 48 A C 2.787 180.346 177.584 -0.043 0.000 1.176 48 A CA 3.328 55.329 52.037 -0.060 0.000 0.631 48 A CB -0.676 18.311 19.000 -0.023 0.000 0.814 48 A HN 1.505 nan 8.150 nan 0.000 0.446 49 V N -0.095 119.811 119.914 -0.012 0.000 2.324 49 V HA -0.334 3.782 4.120 -0.007 0.000 0.250 49 V C 3.039 179.117 176.094 -0.026 0.000 1.060 49 V CA 2.144 64.463 62.300 0.031 0.000 1.042 49 V CB -1.281 30.568 31.823 0.045 0.000 0.650 49 V HN 0.640 nan 8.190 nan 0.000 0.450 50 A N -0.457 122.321 122.820 -0.070 0.000 1.902 50 A HA -0.140 4.176 4.320 -0.007 0.000 0.217 50 A C 2.370 179.891 177.584 -0.103 0.000 1.181 50 A CA 2.020 54.005 52.037 -0.087 0.000 0.623 50 A CB -0.591 18.338 19.000 -0.119 0.000 0.818 50 A HN 0.360 nan 8.150 nan 0.000 0.443 51 V N -0.444 119.400 119.914 -0.117 0.000 2.358 51 V HA -0.201 3.916 4.120 -0.007 0.000 0.246 51 V C 2.558 178.547 176.094 -0.174 0.000 1.047 51 V CA 1.873 64.093 62.300 -0.134 0.000 1.035 51 V CB -0.762 30.984 31.823 -0.129 0.000 0.658 51 V HN 0.362 nan 8.190 nan 0.000 0.452 52 V N -0.126 119.672 119.914 -0.194 0.000 2.295 52 V HA -0.200 3.917 4.120 -0.007 0.000 0.246 52 V C 2.574 178.465 176.094 -0.339 0.000 1.049 52 V CA 1.846 63.960 62.300 -0.309 0.000 1.024 52 V CB -0.622 30.978 31.823 -0.372 0.000 0.648 52 V HN 0.560 nan 8.190 nan 0.000 0.447 53 E N 0.287 120.354 120.200 -0.222 0.000 2.106 53 E HA -0.140 4.206 4.350 -0.007 0.000 0.192 53 E C 2.359 178.876 176.600 -0.139 0.000 0.984 53 E CA 1.338 57.642 56.400 -0.162 0.000 0.806 53 E CB -0.370 29.299 29.700 -0.052 0.000 0.750 53 E HN 0.579 nan 8.360 nan 0.000 0.458 54 A N 1.671 124.414 122.820 -0.127 0.000 1.877 54 A HA -0.100 4.216 4.320 -0.007 0.000 0.216 54 A C 1.720 179.231 177.584 -0.122 0.000 1.186 54 A CA 0.686 52.660 52.037 -0.105 0.000 0.620 54 A CB -0.698 18.243 19.000 -0.098 0.000 0.822 54 A HN 0.104 nan 8.150 nan 0.000 0.443 58 V N 2.086 121.996 119.914 -0.006 0.000 2.302 58 V HA -0.068 4.048 4.120 -0.007 0.000 0.243 58 V C 2.224 178.334 176.094 0.026 0.000 1.036 58 V CA 1.656 63.953 62.300 -0.004 0.000 1.020 58 V CB -0.376 31.427 31.823 -0.034 0.000 0.657 58 V HN 0.318 nan 8.190 nan 0.000 0.453 59 I N 0.358 120.961 120.570 0.055 0.000 2.233 59 I HA -0.053 4.113 4.170 -0.007 0.000 0.243 59 I C 1.304 177.515 176.117 0.156 0.000 1.093 59 I CA 1.791 63.153 61.300 0.103 0.000 1.380 59 I CB -1.328 36.760 38.000 0.145 0.000 1.067 59 I HN 0.759 nan 8.210 nan 0.000 0.413 60 T N -1.506 113.201 114.554 0.255 0.000 0.541 60 T HA -0.254 4.092 4.350 -0.007 0.000 0.774 60 T C 0.887 175.687 174.700 0.167 0.000 0.992 60 T CA 0.730 62.992 62.100 0.271 0.000 4.077 60 T CB -0.780 68.156 68.868 0.114 0.000 2.303 60 T HN 0.462 nan 8.240 nan 0.000 0.398 61 E N 1.282 121.464 120.200 -0.031 0.000 2.187 61 E HA -0.176 4.170 4.350 -0.007 0.000 0.199 61 E C 2.559 178.989 176.600 -0.283 0.000 1.004 61 E CA 2.133 58.297 56.400 -0.394 0.000 0.813 61 E CB -0.526 29.037 29.700 -0.229 0.000 0.736 61 E HN 0.918 nan 8.360 nan 0.000 0.468 62 E N 0.682 120.804 120.200 -0.130 0.000 2.481 62 E HA 0.105 4.451 4.350 -0.007 0.000 0.195 62 E C 0.788 177.347 176.600 -0.068 0.000 1.047 62 E CA 0.753 57.090 56.400 -0.106 0.000 0.867 62 E CB 0.032 29.699 29.700 -0.056 0.000 0.858 62 E HN 0.320 nan 8.360 nan 0.000 0.513 63 G N -1.054 107.732 108.800 -0.024 0.000 2.642 63 G HA2 0.554 4.510 3.960 -0.007 0.000 0.291 63 G HA3 0.554 4.510 3.960 -0.007 0.000 0.291 63 G C -0.344 174.587 174.900 0.051 0.000 1.345 63 G CA 0.302 45.431 45.100 0.049 0.000 1.043 63 G HN 0.195 nan 8.290 nan 0.000 0.528 64 T N 0.193 114.831 114.554 0.141 0.000 2.991 64 T HA 0.462 4.808 4.350 -0.007 0.000 0.303 64 T C -0.558 174.274 174.700 0.219 0.000 1.015 64 T CA -0.124 62.084 62.100 0.180 0.000 1.007 64 T CB 1.377 70.353 68.868 0.181 0.000 1.034 64 T HN 0.361 nan 8.240 nan 0.000 0.446 65 I N 3.732 124.498 120.570 0.326 0.000 2.377 65 I HA 0.553 4.719 4.170 -0.007 0.000 0.293 65 I C -0.647 175.589 176.117 0.198 0.000 0.987 65 I CA -0.769 60.639 61.300 0.179 0.000 1.185 65 I CB 1.227 39.270 38.000 0.072 0.000 1.341 65 I HN 0.483 nan 8.210 nan 0.000 0.455 69 T N -2.821 111.623 114.554 -0.182 0.000 3.483 69 T HA 0.257 4.603 4.350 -0.007 0.000 0.258 69 T C 0.182 174.861 174.700 -0.035 0.000 1.013 69 T CA -0.525 61.560 62.100 -0.025 0.000 1.078 69 T CB 0.063 68.980 68.868 0.082 0.000 1.111 69 T HN 0.398 nan 8.240 nan 0.000 0.538 70 Q N 1.621 121.358 119.800 -0.104 0.000 2.395 70 Q HA 0.347 4.683 4.340 -0.007 0.000 0.271 70 Q C 0.131 176.137 176.000 0.010 0.000 1.026 70 Q CA -0.022 55.733 55.803 -0.080 0.000 0.900 70 Q CB 0.592 29.260 28.738 -0.117 0.000 1.266 70 Q HN 0.682 nan 8.270 nan 0.000 0.430 71 S N -1.384 114.342 115.700 0.044 0.000 2.399 71 S HA 0.090 4.556 4.470 -0.007 0.000 0.198 71 S C 0.703 175.363 174.600 0.100 0.000 1.294 71 S CA -0.286 57.974 58.200 0.099 0.000 1.237 71 S CB 0.403 63.722 63.200 0.199 0.000 1.286 71 S HN 0.640 nan 8.310 nan 0.000 0.404 72 S N 1.541 117.277 115.700 0.061 0.000 2.465 72 S HA -0.210 4.256 4.470 -0.007 0.000 0.241 72 S C 1.461 176.118 174.600 0.096 0.000 1.000 72 S CA 1.191 59.438 58.200 0.077 0.000 0.964 72 S CB -0.640 62.571 63.200 0.019 0.000 0.763 72 S HN 0.777 nan 8.310 nan 0.000 0.512 73 D N 0.879 121.311 120.400 0.054 0.000 2.371 73 D HA -0.034 4.602 4.640 -0.007 0.000 0.221 73 D C 1.308 177.783 176.300 0.292 0.000 0.986 73 D CA 0.205 54.241 54.000 0.060 0.000 0.899 73 D CB -0.259 40.534 40.800 -0.011 0.000 0.902 73 D HN 0.396 nan 8.370 nan 0.000 0.530 74 L N 1.193 122.589 121.223 0.288 0.000 2.591 74 L HA 0.070 4.406 4.340 -0.007 0.000 0.228 74 L C 1.202 178.332 176.870 0.434 0.000 1.133 74 L CA 0.074 55.122 54.840 0.347 0.000 0.880 74 L CB -0.286 41.931 42.059 0.264 0.000 1.033 74 L HN 0.038 nan 8.230 nan 0.000 0.450 75 S N -1.983 114.002 115.700 0.474 0.000 2.634 75 S HA 0.099 4.565 4.470 -0.007 0.000 0.261 75 S C 0.190 175.082 174.600 0.487 0.000 1.271 75 S CA -0.815 57.666 58.200 0.468 0.000 0.985 75 S CB 0.800 64.271 63.200 0.452 0.000 0.968 75 S HN 0.180 nan 8.310 nan 0.000 0.568 76 D N 1.507 122.085 120.400 0.297 0.000 2.383 76 D HA 0.173 4.809 4.640 -0.007 0.000 0.252 76 D C -1.257 174.646 176.300 -0.661 0.000 1.166 76 D CA -1.908 52.076 54.000 -0.026 0.000 0.879 76 D CB 1.252 42.041 40.800 -0.019 0.000 1.164 76 D HN 0.304 nan 8.370 nan 0.000 0.462 77 P HA -0.100 nan 4.420 nan 0.000 0.230 77 P C 1.087 177.280 177.300 -1.845 0.000 1.158 77 P CA 0.857 62.590 63.100 -2.279 0.000 0.769 77 P CB 0.086 30.609 31.700 -1.962 0.000 0.807 78 K N 0.356 119.694 120.400 -1.769 0.000 2.074 78 K HA -0.211 4.105 4.320 -0.007 0.000 0.209 78 K C 1.795 177.799 176.600 -0.993 0.000 1.048 78 K CA 1.966 57.092 56.287 -1.935 0.000 0.926 78 K CB -2.287 29.451 32.500 -1.271 0.000 0.713 78 K HN 0.471 nan 8.250 nan 0.000 0.444 79 H N -2.500 116.278 119.070 -0.486 0.000 2.539 79 H HA 0.112 4.664 4.556 -0.007 0.000 0.267 79 H C -0.144 175.211 175.328 0.046 0.000 0.982 79 H CA -0.729 55.226 56.048 -0.156 0.000 1.146 79 H CB 0.176 29.900 29.762 -0.064 0.000 1.382 79 H HN 0.485 nan 8.280 nan 0.000 0.577 80 W N 1.801 123.050 121.300 -0.086 0.000 2.210 80 W HA 0.061 4.718 4.660 -0.006 0.000 0.330 80 W C 1.029 177.554 176.519 0.010 0.000 1.334 80 W CA -0.238 57.094 57.345 -0.022 0.000 1.227 80 W CB 0.495 29.939 29.460 -0.026 0.000 1.178 80 W HN 0.085 nan 8.180 nan 0.000 0.560 81 S N 1.171 117.005 115.700 0.223 0.000 2.649 81 S HA 0.269 4.735 4.470 -0.007 0.000 0.246 81 S C 0.551 175.197 174.600 0.077 0.000 1.057 81 S CA -0.439 57.839 58.200 0.131 0.000 1.051 81 S CB 0.501 63.756 63.200 0.091 0.000 1.018 81 S HN 0.446 nan 8.310 nan 0.000 0.569 82 R N 2.910 123.430 120.500 0.033 0.000 2.651 82 R HA 0.452 4.788 4.340 -0.007 0.000 0.282 82 R C -2.632 173.632 176.300 -0.060 0.000 1.565 82 R CA -1.051 55.040 56.100 -0.014 0.000 1.661 82 R CB 1.019 31.297 30.300 -0.037 0.000 1.189 82 R HN 0.428 nan 8.270 nan 0.000 0.621 83 P HA 0.489 nan 4.420 nan 0.000 0.284 83 P C -2.877 174.506 177.300 0.139 0.000 1.287 83 P CA -1.843 61.287 63.100 0.049 0.000 0.824 83 P CB 0.862 32.593 31.700 0.051 0.000 1.180 84 P HA 0.196 nan 4.420 nan 0.000 0.279 84 P C -0.643 176.779 177.300 0.204 0.000 1.252 84 P CA -0.349 62.900 63.100 0.249 0.000 0.811 84 P CB 1.096 32.904 31.700 0.179 0.000 1.035 85 V N -2.102 117.976 119.914 0.273 0.000 2.815 85 V HA 0.643 4.759 4.120 -0.007 0.000 0.314 85 V C -2.724 173.281 176.094 -0.147 0.000 1.064 85 V CA -3.151 59.146 62.300 -0.006 0.000 0.952 85 V CB 0.932 32.910 31.823 0.259 0.000 1.020 85 V HN 0.304 nan 8.190 nan 0.000 0.439 86 P HA 0.130 nan 4.420 nan 0.000 0.267 86 P C 0.701 177.547 177.300 -0.757 0.000 1.200 86 P CA 0.189 62.890 63.100 -0.666 0.000 0.772 86 P CB 0.597 31.782 31.700 -0.859 0.000 0.855 87 E N 1.591 121.212 120.200 -0.965 0.000 2.153 87 E HA -0.249 4.097 4.350 -0.007 0.000 0.194 87 E C 1.434 177.467 176.600 -0.945 0.000 0.988 87 E CA 0.874 56.247 56.400 -1.713 0.000 0.811 87 E CB -0.039 28.887 29.700 -1.290 0.000 0.746 87 E HN 0.487 nan 8.360 nan 0.000 0.466 88 E N -0.650 119.281 120.200 -0.449 0.000 2.455 88 E HA -0.176 4.170 4.350 -0.007 0.000 0.202 88 E C 0.631 177.324 176.600 0.156 0.000 1.045 88 E CA 0.653 56.984 56.400 -0.116 0.000 0.872 88 E CB 0.049 29.752 29.700 0.005 0.000 0.792 88 E HN 0.443 nan 8.360 nan 0.000 0.542 89 W N -1.017 120.170 121.300 -0.188 0.000 3.077 89 W HA 0.060 4.716 4.660 -0.007 0.000 0.266 89 W C 1.335 177.894 176.519 0.067 0.000 1.300 89 W CA -0.682 56.651 57.345 -0.020 0.000 1.586 89 W CB -0.819 28.684 29.460 0.073 0.000 1.103 89 W HN 0.219 nan 8.180 nan 0.000 0.652 90 W N 0.631 121.937 121.300 0.010 0.000 2.355 90 W HA -0.153 4.503 4.660 -0.007 0.000 0.309 90 W C 2.328 178.707 176.519 -0.232 0.000 1.206 90 W CA 1.089 58.329 57.345 -0.175 0.000 1.284 90 W CB -1.687 27.639 29.460 -0.222 0.000 1.145 90 W HN -0.015 nan 8.180 nan 0.000 0.502 91 Q N 0.352 120.182 119.800 0.050 0.000 2.123 91 Q HA -0.065 4.271 4.340 -0.007 0.000 0.199 91 Q C 2.053 177.994 176.000 -0.098 0.000 0.966 91 Q CA 1.483 57.237 55.803 -0.081 0.000 0.845 91 Q CB -0.721 27.983 28.738 -0.057 0.000 0.907 91 Q HN 0.325 nan 8.270 nan 0.000 0.439 92 I N -0.259 120.287 120.570 -0.040 0.000 2.208 92 I HA -0.307 3.859 4.170 -0.007 0.000 0.245 92 I C 1.990 178.065 176.117 -0.070 0.000 1.097 92 I CA 1.156 62.423 61.300 -0.054 0.000 1.363 92 I CB -0.295 37.669 38.000 -0.060 0.000 1.051 92 I HN 0.222 nan 8.210 nan 0.000 0.413 93 I N 0.235 120.769 120.570 -0.061 0.000 2.179 93 I HA -0.273 3.893 4.170 -0.007 0.000 0.242 93 I C 2.689 178.686 176.117 -0.200 0.000 1.088 93 I CA 1.416 62.672 61.300 -0.073 0.000 1.357 93 I CB -0.367 37.597 38.000 -0.060 0.000 1.051 93 I HN 0.121 nan 8.210 nan 0.000 0.409 94 R N 0.547 120.774 120.500 -0.455 0.000 2.120 94 R HA -0.169 4.167 4.340 -0.007 0.000 0.234 94 R C 1.596 177.688 176.300 -0.346 0.000 1.123 94 R CA 1.428 57.007 56.100 -0.869 0.000 0.975 94 R CB -0.348 29.150 30.300 -1.336 0.000 0.866 94 R HN 0.379 nan 8.270 nan 0.000 0.446 95 D N -0.527 119.761 120.400 -0.186 0.000 2.277 95 D HA -0.034 4.603 4.640 -0.007 0.000 0.208 95 D C 1.109 177.413 176.300 0.007 0.000 0.962 95 D CA 0.899 54.866 54.000 -0.055 0.000 0.865 95 D CB 0.064 40.833 40.800 -0.053 0.000 0.939 95 D HN 0.229 nan 8.370 nan 0.000 0.510 96 N N -0.459 118.245 118.700 0.006 0.000 2.360 96 N HA 0.000 4.736 4.740 -0.007 0.000 0.211 96 N C 0.259 175.815 175.510 0.077 0.000 1.147 96 N CA -0.046 53.025 53.050 0.034 0.000 0.866 96 N CB 1.739 40.227 38.487 0.003 0.000 1.206 96 N HN -0.043 nan 8.380 nan 0.000 0.478 97 V N 4.613 124.595 119.914 0.113 0.000 2.557 97 V HA 0.070 4.186 4.120 -0.007 0.000 0.301 97 V C -2.213 173.988 176.094 0.179 0.000 1.026 97 V CA -0.867 61.535 62.300 0.169 0.000 1.137 97 V CB 0.631 32.606 31.823 0.253 0.000 0.917 97 V HN 0.038 nan 8.190 nan 0.000 0.484 98 P HA 0.243 nan 4.420 nan 0.000 0.271 98 P C -0.488 176.900 177.300 0.147 0.000 1.216 98 P CA 0.012 63.185 63.100 0.121 0.000 0.776 98 P CB 0.594 32.346 31.700 0.086 0.000 0.881 99 A N 3.708 126.606 122.820 0.129 0.000 2.555 99 A HA 0.045 4.361 4.320 -0.007 0.000 0.233 99 A C 0.032 177.704 177.584 0.146 0.000 1.060 99 A CA -0.080 52.040 52.037 0.139 0.000 0.759 99 A CB -0.664 18.396 19.000 0.099 0.000 0.995 99 A HN 0.550 nan 8.150 nan 0.000 0.506 100 F N 1.253 121.219 119.950 0.027 0.000 2.578 100 F HA 0.233 4.756 4.527 -0.007 0.000 0.381 100 F C 0.501 176.298 175.800 -0.004 0.000 1.069 100 F CA 0.846 58.852 58.000 0.010 0.000 1.231 100 F CB 0.286 39.276 39.000 -0.016 0.000 1.086 100 F HN 0.622 nan 8.300 nan 0.000 0.564 101 E N 8.506 128.301 120.200 -0.675 0.000 2.244 101 E HA 0.176 4.523 4.350 -0.007 0.000 0.260 101 E C -1.958 174.112 176.600 -0.883 0.000 0.884 101 E CA -1.875 54.176 56.400 -0.581 0.000 0.777 101 E CB 1.768 31.327 29.700 -0.235 0.000 1.197 101 E HN 0.368 nan 8.360 nan 0.000 0.416 102 P HA -0.194 nan 4.420 nan 0.000 0.218 102 P C 0.706 177.743 177.300 -0.439 0.000 1.148 102 P CA 1.305 63.997 63.100 -0.681 0.000 0.822 102 P CB 0.306 31.756 31.700 -0.417 0.000 0.784 103 H N -1.602 117.354 119.070 -0.190 0.000 2.548 103 H HA 0.239 4.791 4.556 -0.007 0.000 0.265 103 H C 1.973 177.234 175.328 -0.110 0.000 0.969 103 H CA 0.564 56.546 56.048 -0.111 0.000 1.155 103 H CB 0.260 29.974 29.762 -0.079 0.000 1.394 103 H HN 0.255 nan 8.280 nan 0.000 0.570 104 I N -0.358 120.167 120.570 -0.075 0.000 3.673 104 I HA -0.008 4.158 4.170 -0.007 0.000 0.281 104 I C 0.362 176.432 176.117 -0.079 0.000 1.182 104 I CA 0.254 61.518 61.300 -0.061 0.000 1.391 104 I CB 0.381 38.344 38.000 -0.061 0.000 1.383 104 I HN -0.142 nan 8.210 nan 0.000 0.456 105 T N 4.960 119.413 114.554 -0.168 0.000 2.829 105 T HA 0.145 4.491 4.350 -0.007 0.000 0.293 105 T C -2.285 172.424 174.700 0.015 0.000 0.970 105 T CA -0.616 61.440 62.100 -0.074 0.000 1.168 105 T CB 0.305 69.113 68.868 -0.099 0.000 0.911 105 T HN -0.024 nan 8.240 nan 0.000 0.535 106 P HA 0.257 nan 4.420 nan 0.000 0.276 106 P C 0.206 177.552 177.300 0.077 0.000 1.244 106 P CA -0.643 62.488 63.100 0.052 0.000 0.801 106 P CB 0.340 32.064 31.700 0.040 0.000 1.006 107 T N -0.955 113.639 114.554 0.065 0.000 2.849 107 T HA 0.486 4.832 4.350 -0.007 0.000 0.284 107 T C -0.149 174.572 174.700 0.035 0.000 1.004 107 T CA -0.734 61.401 62.100 0.058 0.000 1.021 107 T CB 0.929 69.826 68.868 0.048 0.000 1.013 107 T HN 0.411 nan 8.240 nan 0.000 0.527 108 R N 0.642 121.153 120.500 0.020 0.000 2.575 108 R HA 0.576 4.912 4.340 -0.007 0.000 0.293 108 R C -0.147 176.145 176.300 -0.013 0.000 0.983 108 R CA 0.220 56.319 56.100 -0.002 0.000 0.887 108 R CB 1.068 31.358 30.300 -0.018 0.000 1.184 108 R HN 1.366 nan 8.270 nan 0.000 0.445 112 K N -0.121 120.281 120.400 0.003 0.000 2.147 112 K HA -0.002 4.314 4.320 -0.007 0.000 0.205 112 K C 2.336 178.943 176.600 0.011 0.000 1.049 112 K CA 1.594 57.886 56.287 0.007 0.000 0.936 112 K CB -0.124 32.374 32.500 -0.004 0.000 0.722 112 K HN 0.268 nan 8.250 nan 0.000 0.446 113 V N 0.345 120.254 119.914 -0.008 0.000 2.407 113 V HA -0.220 3.896 4.120 -0.007 0.000 0.248 113 V C 2.144 178.253 176.094 0.026 0.000 1.055 113 V CA 1.435 63.723 62.300 -0.020 0.000 1.049 113 V CB -0.083 31.698 31.823 -0.070 0.000 0.662 113 V HN 0.143 nan 8.190 nan 0.000 0.455 114 V N -0.529 119.405 119.914 0.033 0.000 2.358 114 V HA -0.171 3.945 4.120 -0.007 0.000 0.246 114 V C 2.586 178.761 176.094 0.135 0.000 1.047 114 V CA 1.646 64.006 62.300 0.101 0.000 1.035 114 V CB -0.563 31.297 31.823 0.061 0.000 0.658 114 V HN 0.514 nan 8.190 nan 0.000 0.452 115 E N -0.688 119.562 120.200 0.084 0.000 2.110 115 E HA -0.227 4.119 4.350 -0.007 0.000 0.193 115 E C 2.274 178.929 176.600 0.092 0.000 0.988 115 E CA 1.584 58.029 56.400 0.075 0.000 0.804 115 E CB -0.663 29.066 29.700 0.048 0.000 0.745 115 E HN 0.667 nan 8.360 nan 0.000 0.458 116 C N 0.249 119.613 119.300 0.105 0.000 2.462 116 C HA -0.125 4.331 4.460 -0.007 0.000 0.278 116 C C 2.625 177.754 174.990 0.231 0.000 1.253 116 C CA 0.677 59.783 59.018 0.147 0.000 1.713 116 C CB -1.379 26.436 27.740 0.124 0.000 2.049 116 C HN 0.444 nan 8.230 nan 0.000 0.477 117 F N 3.084 123.040 119.950 0.010 0.000 2.126 117 F HA -0.121 4.402 4.527 -0.007 0.000 0.299 117 F C 2.595 178.429 175.800 0.056 0.000 1.096 117 F CA 2.353 60.311 58.000 -0.071 0.000 1.255 117 F CB -0.716 38.196 39.000 -0.146 0.000 0.997 117 F HN 0.357 nan 8.300 nan 0.000 0.479 118 R N 0.030 120.523 120.500 -0.012 0.000 2.193 118 R HA -0.114 4.222 4.340 -0.007 0.000 0.229 118 R C 1.622 177.883 176.300 -0.065 0.000 1.110 118 R CA 1.730 57.763 56.100 -0.112 0.000 0.988 118 R CB -1.397 28.927 30.300 0.041 0.000 0.871 118 R HN 0.438 nan 8.270 nan 0.000 0.458 119 T N -2.948 111.613 114.554 0.013 0.000 3.107 119 T HA 0.075 4.421 4.350 -0.007 0.000 0.249 119 T C 0.360 175.073 174.700 0.021 0.000 1.096 119 T CA -0.471 61.642 62.100 0.022 0.000 1.012 119 T CB -0.308 68.571 68.868 0.017 0.000 0.977 119 T HN 0.245 nan 8.240 nan 0.000 0.527 120 Y N 3.352 123.562 120.300 -0.150 0.000 2.457 120 Y HA 0.279 4.825 4.550 -0.007 0.000 0.341 120 Y C -1.677 174.187 175.900 -0.060 0.000 1.240 120 Y CA -2.216 55.811 58.100 -0.121 0.000 1.437 120 Y CB 0.591 38.933 38.460 -0.197 0.000 1.328 120 Y HN 0.149 nan 8.280 nan 0.000 0.588 121 P HA 0.038 nan 4.420 nan 0.000 0.274 121 P C -0.906 176.520 177.300 0.210 0.000 1.231 121 P CA -0.021 63.129 63.100 0.082 0.000 0.790 121 P CB 0.628 32.347 31.700 0.032 0.000 0.951 122 N N -2.084 116.709 118.700 0.156 0.000 2.828 122 N HA -0.133 4.603 4.740 -0.007 0.000 0.248 122 N C -0.454 175.189 175.510 0.221 0.000 1.044 122 N CA 0.439 53.588 53.050 0.165 0.000 0.851 122 N CB -1.711 36.871 38.487 0.159 0.000 1.136 122 N HN 0.159 nan 8.380 nan 0.000 0.572 123 V N 1.054 121.073 119.914 0.174 0.000 2.465 123 V HA 0.439 4.555 4.120 -0.007 0.000 0.279 123 V C 0.567 176.697 176.094 0.059 0.000 1.045 123 V CA -0.520 61.819 62.300 0.065 0.000 0.938 123 V CB 1.755 33.447 31.823 -0.218 0.000 0.986 123 V HN -0.021 nan 8.190 nan 0.000 0.467 124 V N 5.920 125.880 119.914 0.076 0.000 2.459 124 V HA 0.530 4.646 4.120 -0.007 0.000 0.295 124 V C 0.071 176.221 176.094 0.094 0.000 1.029 124 V CA -0.754 61.597 62.300 0.085 0.000 0.874 124 V CB 1.844 33.716 31.823 0.081 0.000 0.985 124 V HN 0.868 nan 8.190 nan 0.000 0.438 125 R N 2.717 123.263 120.500 0.077 0.000 2.460 125 R HA 0.592 4.928 4.340 -0.007 0.000 0.303 125 R C 0.344 176.724 176.300 0.133 0.000 0.968 125 R CA -0.276 55.894 56.100 0.116 0.000 0.889 125 R CB 1.623 31.978 30.300 0.091 0.000 1.123 125 R HN 0.907 nan 8.270 nan 0.000 0.455 126 S N 2.148 117.958 115.700 0.185 0.000 2.624 126 S HA 0.094 4.560 4.470 -0.007 0.000 0.263 126 S C 0.022 174.738 174.600 0.193 0.000 1.287 126 S CA -0.740 57.561 58.200 0.168 0.000 0.990 126 S CB 0.844 64.156 63.200 0.188 0.000 0.950 126 S HN 0.749 nan 8.310 nan 0.000 0.561 127 N N 1.470 120.251 118.700 0.136 0.000 2.699 127 N HA 0.131 4.867 4.740 -0.007 0.000 0.232 127 N C -1.378 174.112 175.510 -0.033 0.000 1.027 127 N CA -0.107 53.016 53.050 0.122 0.000 0.920 127 N CB 0.058 38.598 38.487 0.088 0.000 1.148 127 N HN 0.726 nan 8.380 nan 0.000 0.509 128 H N 3.670 122.513 119.070 -0.378 0.000 2.966 128 H HA 0.229 4.781 4.556 -0.007 0.000 0.347 128 H C -2.216 172.485 175.328 -1.044 0.000 1.048 128 H CA -1.229 54.513 56.048 -0.511 0.000 1.295 128 H CB 2.732 32.327 29.762 -0.278 0.000 1.744 128 H HN 0.319 nan 8.280 nan 0.000 0.513 129 P HA -0.023 nan 4.420 nan 0.000 0.226 129 P C 0.946 178.076 177.300 -0.283 0.000 1.153 129 P CA 0.678 63.328 63.100 -0.750 0.000 0.777 129 P CB 1.008 32.499 31.700 -0.348 0.000 0.794 130 L N -2.404 118.856 121.223 0.062 0.000 2.624 130 L HA 0.364 4.700 4.340 -0.007 0.000 0.222 130 L C 1.819 178.720 176.870 0.052 0.000 1.046 130 L CA 0.803 55.738 54.840 0.158 0.000 0.872 130 L CB -0.350 41.888 42.059 0.299 0.000 1.190 130 L HN -0.079 nan 8.230 nan 0.000 0.487 131 G N 0.626 109.433 108.800 0.012 0.000 4.547 131 G HA2 0.205 4.161 3.960 -0.007 0.000 0.301 131 G HA3 0.205 4.161 3.960 -0.007 0.000 0.301 131 G C 0.283 175.021 174.900 -0.270 0.000 1.240 131 G CA 0.018 44.954 45.100 -0.273 0.000 0.970 131 G HN 0.192 nan 8.290 nan 0.000 0.574 132 S N -0.322 115.275 115.700 -0.172 0.000 2.600 132 S HA 0.743 5.209 4.470 -0.007 0.000 0.265 132 S C -0.504 173.998 174.600 -0.163 0.000 1.325 132 S CA -0.258 57.926 58.200 -0.026 0.000 1.002 132 S CB 1.129 64.358 63.200 0.048 0.000 0.921 132 S HN 0.088 nan 8.310 nan 0.000 0.554 133 F N -0.600 119.385 119.950 0.060 0.000 2.603 133 F HA 0.739 5.262 4.527 -0.007 0.000 0.317 133 F C 0.354 176.227 175.800 0.121 0.000 1.066 133 F CA -0.879 57.170 58.000 0.082 0.000 0.941 133 F CB 2.163 41.199 39.000 0.060 0.000 1.291 133 F HN 0.912 nan 8.300 nan 0.000 0.472 134 A N 1.140 124.178 122.820 0.363 0.000 2.355 134 A HA 0.973 5.289 4.320 -0.007 0.000 0.324 134 A C -1.339 176.494 177.584 0.414 0.000 1.117 134 A CA -0.486 51.737 52.037 0.309 0.000 0.785 134 A CB 1.348 20.480 19.000 0.220 0.000 1.254 134 A HN 1.096 nan 8.150 nan 0.000 0.453 135 A N 0.206 123.220 122.820 0.324 0.000 2.539 135 A HA 0.777 5.093 4.320 -0.007 0.000 0.296 135 A C -1.560 176.268 177.584 0.408 0.000 1.073 135 A CA -0.330 51.947 52.037 0.401 0.000 0.700 135 A CB 0.946 20.097 19.000 0.251 0.000 1.296 135 A HN 1.726 nan 8.150 nan 0.000 0.405 136 W N 1.041 122.498 121.300 0.262 0.000 3.138 136 W HA 0.565 5.222 4.660 -0.006 0.000 0.331 136 W C 0.271 176.863 176.519 0.123 0.000 1.166 136 W CA 0.885 58.327 57.345 0.161 0.000 1.212 136 W CB 1.728 31.323 29.460 0.226 0.000 1.399 136 W HN 2.087 nan 8.180 nan 0.000 0.514 137 G N 3.116 111.517 108.800 -0.666 0.000 2.447 137 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.220 137 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.220 137 G C 0.519 175.200 174.900 -0.365 0.000 1.261 137 G CA -0.112 44.569 45.100 -0.700 0.000 1.000 137 G HN 0.916 nan 8.290 nan 0.000 0.515 138 R N -0.367 119.941 120.500 -0.322 0.000 2.083 138 R HA -0.089 4.247 4.340 -0.007 0.000 0.237 138 R C 1.847 177.910 176.300 -0.396 0.000 1.137 138 R CA 2.382 58.255 56.100 -0.379 0.000 0.951 138 R CB -0.341 29.674 30.300 -0.475 0.000 0.851 138 R HN 0.697 nan 8.270 nan 0.000 0.434 139 H N -1.232 117.807 119.070 -0.052 0.000 2.507 139 H HA 0.291 4.843 4.556 -0.007 0.000 0.294 139 H C 1.063 176.386 175.328 -0.009 0.000 1.064 139 H CA 0.137 56.170 56.048 -0.025 0.000 1.138 139 H CB 1.002 30.757 29.762 -0.012 0.000 1.515 139 H HN 0.333 nan 8.280 nan 0.000 0.547 140 A N 0.567 123.416 122.820 0.048 0.000 1.930 140 A HA -0.156 4.160 4.320 -0.007 0.000 0.217 140 A C 1.882 179.505 177.584 0.063 0.000 1.175 140 A CA 1.419 53.499 52.037 0.072 0.000 0.627 140 A CB 0.081 19.110 19.000 0.049 0.000 0.815 140 A HN 0.314 nan 8.150 nan 0.000 0.443 141 E N -0.146 120.076 120.200 0.036 0.000 2.046 141 E HA -0.132 4.214 4.350 -0.007 0.000 0.190 141 E C 1.933 178.557 176.600 0.040 0.000 0.982 141 E CA 1.259 57.679 56.400 0.034 0.000 0.800 141 E CB -0.352 29.357 29.700 0.016 0.000 0.756 141 E HN 0.813 nan 8.360 nan 0.000 0.449 142 E N 0.726 120.957 120.200 0.052 0.000 2.097 142 E HA -0.229 4.117 4.350 -0.007 0.000 0.196 142 E C 1.918 178.536 176.600 0.030 0.000 1.000 142 E CA 1.315 57.746 56.400 0.051 0.000 0.804 142 E CB -0.184 29.572 29.700 0.093 0.000 0.740 142 E HN 0.277 nan 8.360 nan 0.000 0.454 143 I N 0.763 121.355 120.570 0.038 0.000 2.439 143 I HA -0.167 3.999 4.170 -0.007 0.000 0.251 143 I C 2.454 178.560 176.117 -0.019 0.000 1.139 143 I CA 1.534 62.832 61.300 -0.004 0.000 1.438 143 I CB -0.114 37.891 38.000 0.008 0.000 1.085 143 I HN 0.317 nan 8.210 nan 0.000 0.427 144 T N -2.442 112.128 114.554 0.026 0.000 3.051 144 T HA 0.139 4.485 4.350 -0.007 0.000 0.255 144 T C 0.834 175.559 174.700 0.042 0.000 1.085 144 T CA -0.084 62.044 62.100 0.047 0.000 1.109 144 T CB -0.332 68.592 68.868 0.093 0.000 0.921 144 T HN 0.034 nan 8.240 nan 0.000 0.488 145 V N 2.869 122.801 119.914 0.030 0.000 2.924 145 V HA 0.204 4.320 4.120 -0.007 0.000 0.305 145 V C -0.056 176.049 176.094 0.017 0.000 1.073 145 V CA -0.247 62.069 62.300 0.027 0.000 1.098 145 V CB -0.172 31.665 31.823 0.022 0.000 1.000 145 V HN 0.723 nan 8.190 nan 0.000 0.484 146 N N 2.791 121.502 118.700 0.017 0.000 2.721 146 N HA -0.200 4.536 4.740 -0.007 0.000 0.249 146 N C 0.118 175.633 175.510 0.009 0.000 1.072 146 N CA 1.419 54.475 53.050 0.010 0.000 0.710 146 N CB -1.064 37.425 38.487 0.004 0.000 0.993 146 N HN 0.927 nan 8.380 nan 0.000 0.547 147 Q N 0.842 120.655 119.800 0.022 0.000 2.274 147 Q HA 0.199 4.535 4.340 -0.007 0.000 0.280 147 Q C 0.279 176.299 176.000 0.034 0.000 1.047 147 Q CA -0.079 55.745 55.803 0.034 0.000 0.907 147 Q CB 0.574 29.357 28.738 0.074 0.000 1.171 147 Q HN 0.439 nan 8.270 nan 0.000 0.381 148 S N 3.247 118.967 115.700 0.033 0.000 2.592 148 S HA 0.084 4.550 4.470 -0.007 0.000 0.271 148 S C 0.729 175.358 174.600 0.048 0.000 1.326 148 S CA -0.850 57.361 58.200 0.018 0.000 1.024 148 S CB 1.151 64.361 63.200 0.016 0.000 0.921 148 S HN 0.774 nan 8.310 nan 0.000 0.527 149 L N 2.352 123.524 121.223 -0.084 0.000 2.005 149 L HA 0.134 4.470 4.340 -0.007 0.000 0.207 149 L C 1.492 178.275 176.870 -0.145 0.000 1.072 149 L CA 1.660 56.300 54.840 -0.333 0.000 0.744 149 L CB -0.934 40.784 42.059 -0.568 0.000 0.895 149 L HN 0.797 nan 8.230 nan 0.000 0.433 153 L N 2.523 123.796 121.223 0.084 0.000 2.872 153 L HA 0.547 4.883 4.340 -0.007 0.000 0.245 153 L C 1.294 178.206 176.870 0.070 0.000 1.211 153 L CA 0.108 54.968 54.840 0.032 0.000 1.013 153 L CB 0.255 42.184 42.059 -0.215 0.000 1.326 153 L HN 0.529 nan 8.230 nan 0.000 0.525 154 G N -0.539 108.304 108.800 0.072 0.000 2.773 154 G HA2 0.124 4.080 3.960 -0.007 0.000 0.186 154 G HA3 0.124 4.080 3.960 -0.007 0.000 0.186 154 G C 0.670 175.560 174.900 -0.016 0.000 1.411 154 G CA -0.161 44.962 45.100 0.038 0.000 1.054 154 G HN 0.042 nan 8.290 nan 0.000 0.579 155 E N 0.060 120.247 120.200 -0.023 0.000 2.274 155 E HA -0.044 4.302 4.350 -0.007 0.000 0.194 155 E C 0.750 177.330 176.600 -0.032 0.000 0.996 155 E CA 0.695 57.070 56.400 -0.042 0.000 0.840 155 E CB 0.230 29.907 29.700 -0.038 0.000 0.772 155 E HN 0.445 nan 8.360 nan 0.000 0.491 156 E N 0.774 120.964 120.200 -0.017 0.000 2.598 156 E HA 0.081 4.427 4.350 -0.007 0.000 0.233 156 E C -0.711 175.877 176.600 -0.021 0.000 1.173 156 E CA -0.303 56.088 56.400 -0.015 0.000 1.473 156 E CB 0.455 30.154 29.700 -0.001 0.000 1.398 156 E HN 0.067 nan 8.360 nan 0.000 0.431 157 S N -2.164 113.505 115.700 -0.051 0.000 2.632 157 S HA 0.517 4.983 4.470 -0.007 0.000 0.289 157 S C -2.207 172.283 174.600 -0.184 0.000 1.115 157 S CA -1.645 56.500 58.200 -0.092 0.000 0.889 157 S CB 1.963 65.117 63.200 -0.077 0.000 1.116 157 S HN -0.210 nan 8.310 nan 0.000 0.486 158 P HA -0.049 nan 4.420 nan 0.000 0.217 158 P C 1.442 178.480 177.300 -0.436 0.000 1.148 158 P CA 1.036 63.862 63.100 -0.456 0.000 0.828 158 P CB -0.096 31.095 31.700 -0.848 0.000 0.783 159 L N -1.026 119.920 121.223 -0.461 0.000 2.012 159 L HA -0.185 4.151 4.340 -0.007 0.000 0.210 159 L C 2.751 179.560 176.870 -0.101 0.000 1.073 159 L CA 1.441 56.139 54.840 -0.235 0.000 0.748 159 L CB -0.789 41.187 42.059 -0.137 0.000 0.891 159 L HN -0.055 nan 8.230 nan 0.000 0.431 160 R N 1.075 121.516 120.500 -0.099 0.000 2.120 160 R HA -0.169 4.167 4.340 -0.007 0.000 0.234 160 R C 2.105 178.410 176.300 0.008 0.000 1.123 160 R CA 1.488 57.563 56.100 -0.042 0.000 0.975 160 R CB -0.014 30.247 30.300 -0.065 0.000 0.866 160 R HN 0.210 nan 8.270 nan 0.000 0.446 161 K N 0.156 120.525 120.400 -0.051 0.000 2.103 161 K HA 0.030 4.346 4.320 -0.007 0.000 0.204 161 K C 1.996 178.563 176.600 -0.055 0.000 1.052 161 K CA 0.972 57.229 56.287 -0.051 0.000 0.945 161 K CB -0.108 32.348 32.500 -0.073 0.000 0.722 161 K HN 0.176 nan 8.250 nan 0.000 0.443 162 I N -0.587 119.948 120.570 -0.059 0.000 2.252 162 I HA -0.273 3.893 4.170 -0.007 0.000 0.245 162 I C 1.970 178.070 176.117 -0.029 0.000 1.102 162 I CA 1.039 62.307 61.300 -0.053 0.000 1.385 162 I CB -0.193 37.776 38.000 -0.051 0.000 1.064 162 I HN 0.135 nan 8.210 nan 0.000 0.414 163 Y N 1.997 122.236 120.300 -0.102 0.000 2.128 163 Y HA -0.336 4.210 4.550 -0.007 0.000 0.284 163 Y C 2.180 178.028 175.900 -0.087 0.000 1.154 163 Y CA 1.919 59.966 58.100 -0.090 0.000 1.149 163 Y CB -0.227 38.188 38.460 -0.074 0.000 0.976 163 Y HN 0.177 nan 8.280 nan 0.000 0.505 164 D N 0.201 120.646 120.400 0.075 0.000 2.182 164 D HA -0.158 4.478 4.640 -0.007 0.000 0.201 164 D C 1.679 177.909 176.300 -0.117 0.000 0.986 164 D CA 1.472 55.465 54.000 -0.011 0.000 0.847 164 D CB -0.252 40.556 40.800 0.012 0.000 0.942 164 D HN 0.409 nan 8.370 nan 0.000 0.467 165 L N 0.047 121.183 121.223 -0.145 0.000 2.611 165 L HA 0.047 4.383 4.340 -0.007 0.000 0.229 165 L C 0.097 176.865 176.870 -0.171 0.000 1.137 165 L CA -0.128 54.602 54.840 -0.183 0.000 0.901 165 L CB -0.024 41.884 42.059 -0.252 0.000 1.098 165 L HN -0.102 nan 8.230 nan 0.000 0.456 166 D N 0.933 121.199 120.400 -0.223 0.000 2.689 166 D HA -0.143 4.494 4.640 -0.007 0.000 0.237 166 D C 0.715 176.864 176.300 -0.251 0.000 1.148 166 D CA 0.783 54.622 54.000 -0.269 0.000 0.656 166 D CB -0.583 40.084 40.800 -0.222 0.000 1.050 166 D HN 0.412 nan 8.370 nan 0.000 0.426 167 G N -0.604 108.082 108.800 -0.190 0.000 2.621 167 G HA2 0.453 4.409 3.960 -0.007 0.000 0.271 167 G HA3 0.453 4.409 3.960 -0.007 0.000 0.271 167 G C -0.361 174.419 174.900 -0.200 0.000 1.236 167 G CA -0.528 44.517 45.100 -0.091 0.000 0.958 167 G HN 0.231 nan 8.290 nan 0.000 0.512 168 Y N -1.561 118.725 120.300 -0.023 0.000 2.528 168 Y HA 0.587 5.133 4.550 -0.006 0.000 0.335 168 Y C 0.438 176.332 175.900 -0.009 0.000 1.093 168 Y CA -0.556 57.535 58.100 -0.014 0.000 1.134 168 Y CB 2.147 40.601 38.460 -0.011 0.000 1.253 168 Y HN 0.199 nan 8.280 nan 0.000 0.478 169 I N 2.961 123.628 120.570 0.162 0.000 2.406 169 I HA 0.279 4.445 4.170 -0.007 0.000 0.290 169 I C -1.426 174.747 176.117 0.094 0.000 0.999 169 I CA -0.781 60.583 61.300 0.106 0.000 1.124 169 I CB 1.730 39.766 38.000 0.060 0.000 1.289 169 I HN 0.267 nan 8.210 nan 0.000 0.441 170 L N 8.175 129.433 121.223 0.058 0.000 2.325 170 L HA 0.568 4.904 4.340 -0.007 0.000 0.281 170 L C -1.277 175.604 176.870 0.019 0.000 1.004 170 L CA -0.184 54.664 54.840 0.014 0.000 0.823 170 L CB 1.150 43.190 42.059 -0.031 0.000 1.236 170 L HN 0.433 nan 8.230 nan 0.000 0.415 171 L N 6.888 128.105 121.223 -0.010 0.000 2.280 171 L HA 0.502 4.838 4.340 -0.007 0.000 0.287 171 L C -0.559 176.293 176.870 -0.030 0.000 1.023 171 L CA -0.408 54.419 54.840 -0.022 0.000 0.819 171 L CB 1.336 43.323 42.059 -0.120 0.000 1.212 171 L HN 0.553 nan 8.230 nan 0.000 0.420 172 I N 3.374 123.931 120.570 -0.022 0.000 2.337 172 I HA 0.276 4.442 4.170 -0.007 0.000 0.285 172 I C 1.123 177.226 176.117 -0.023 0.000 1.041 172 I CA -0.227 61.055 61.300 -0.031 0.000 1.199 172 I CB 1.234 39.206 38.000 -0.046 0.000 1.370 172 I HN 0.923 nan 8.210 nan 0.000 0.470 173 G N 4.857 113.646 108.800 -0.019 0.000 2.168 173 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.257 173 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.257 173 G C 0.060 174.955 174.900 -0.008 0.000 0.997 173 G CA 0.478 45.571 45.100 -0.011 0.000 0.708 173 G HN 0.693 nan 8.290 nan 0.000 0.520 174 V N -3.237 116.667 119.914 -0.016 0.000 3.102 174 V HA 1.054 5.170 4.120 -0.007 0.000 0.312 174 V C 0.663 176.733 176.094 -0.040 0.000 1.135 174 V CA -0.108 62.180 62.300 -0.019 0.000 1.022 174 V CB 1.764 33.578 31.823 -0.016 0.000 1.056 174 V HN 1.190 nan 8.190 nan 0.000 0.436 175 G N -0.683 108.104 108.800 -0.023 0.000 2.753 175 G HA2 0.468 4.424 3.960 -0.007 0.000 0.285 175 G HA3 0.468 4.424 3.960 -0.007 0.000 0.285 175 G C -0.377 174.500 174.900 -0.039 0.000 1.344 175 G CA -0.541 44.565 45.100 0.009 0.000 1.050 175 G HN 0.771 nan 8.290 nan 0.000 0.532 176 Y N 0.251 120.545 120.300 -0.009 0.000 2.421 176 Y HA -0.101 4.445 4.550 -0.007 0.000 0.292 176 Y C 2.700 178.636 175.900 0.059 0.000 1.136 176 Y CA 1.510 59.605 58.100 -0.008 0.000 1.255 176 Y CB 0.246 38.695 38.460 -0.018 0.000 0.991 176 Y HN 0.527 nan 8.280 nan 0.000 0.552 177 D N -1.509 118.997 120.400 0.178 0.000 2.309 177 D HA -0.128 4.508 4.640 -0.007 0.000 0.212 177 D C 1.459 177.795 176.300 0.061 0.000 0.968 177 D CA 1.179 55.251 54.000 0.119 0.000 0.882 177 D CB -0.531 40.291 40.800 0.037 0.000 0.918 177 D HN 0.163 nan 8.370 nan 0.000 0.503 178 S N -0.275 115.415 115.700 -0.016 0.000 2.575 178 S HA -0.007 4.459 4.470 -0.007 0.000 0.215 178 S C 0.686 175.073 174.600 -0.356 0.000 0.966 178 S CA -0.528 57.599 58.200 -0.121 0.000 0.911 178 S CB -0.270 62.866 63.200 -0.106 0.000 0.780 178 S HN 0.178 nan 8.310 nan 0.000 0.514 179 N N 2.762 121.321 118.700 -0.235 0.000 2.671 179 N HA 0.100 4.836 4.740 -0.007 0.000 0.274 179 N C 0.777 176.179 175.510 -0.181 0.000 1.188 179 N CA 0.166 52.992 53.050 -0.374 0.000 1.065 179 N CB 0.090 38.424 38.487 -0.255 0.000 1.415 179 N HN 0.113 nan 8.380 nan 0.000 0.511 180 T N -0.211 114.234 114.554 -0.183 0.000 2.721 180 T HA -0.159 4.187 4.350 -0.007 0.000 0.268 180 T C 1.806 176.533 174.700 0.046 0.000 1.038 180 T CA 1.473 63.614 62.100 0.069 0.000 1.145 180 T CB -0.029 68.956 68.868 0.194 0.000 0.858 180 T HN 0.387 nan 8.240 nan 0.000 0.459 181 S N 0.781 116.494 115.700 0.021 0.000 2.419 181 S HA -0.093 4.373 4.470 -0.007 0.000 0.235 181 S C 2.196 176.721 174.600 -0.125 0.000 1.019 181 S CA 0.685 58.876 58.200 -0.015 0.000 0.982 181 S CB -0.495 62.703 63.200 -0.004 0.000 0.789 181 S HN 0.366 nan 8.310 nan 0.000 0.490 182 V N 1.545 121.271 119.914 -0.314 0.000 2.720 182 V HA -0.122 3.994 4.120 -0.007 0.000 0.256 182 V C 2.544 178.412 176.094 -0.378 0.000 1.082 182 V CA 1.573 63.547 62.300 -0.544 0.000 1.101 182 V CB -1.461 29.660 31.823 -1.170 0.000 0.693 182 V HN 0.587 nan 8.190 nan 0.000 0.479 183 G N 0.172 108.889 108.800 -0.140 0.000 2.450 183 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.220 183 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.220 183 G C 1.536 176.523 174.900 0.145 0.000 1.130 183 G CA 1.096 46.305 45.100 0.180 0.000 0.760 183 G HN 0.491 nan 8.290 nan 0.000 0.557 184 L N 1.075 122.313 121.223 0.025 0.000 2.141 184 L HA 0.079 4.415 4.340 -0.007 0.000 0.209 184 L C 2.798 179.666 176.870 -0.003 0.000 1.094 184 L CA 2.070 56.911 54.840 0.002 0.000 0.763 184 L CB -0.545 41.475 42.059 -0.064 0.000 0.908 184 L HN 0.150 nan 8.230 nan 0.000 0.437 185 S N -0.401 115.311 115.700 0.020 0.000 2.368 185 S HA -0.181 4.285 4.470 -0.007 0.000 0.225 185 S C 1.774 176.448 174.600 0.122 0.000 1.030 185 S CA 1.369 59.635 58.200 0.110 0.000 0.999 185 S CB -0.331 62.987 63.200 0.196 0.000 0.844 185 S HN 0.545 nan 8.310 nan 0.000 0.459 186 E N 0.642 120.862 120.200 0.034 0.000 2.058 186 E HA -0.138 4.208 4.350 -0.007 0.000 0.194 186 E C 2.180 178.692 176.600 -0.147 0.000 0.997 186 E CA 1.393 57.632 56.400 -0.268 0.000 0.801 186 E CB -0.305 29.349 29.700 -0.075 0.000 0.746 186 E HN 0.305 nan 8.360 nan 0.000 0.450 187 V N 1.086 120.996 119.914 -0.007 0.000 2.261 187 V HA -0.267 3.849 4.120 -0.007 0.000 0.246 187 V C 2.268 178.340 176.094 -0.036 0.000 1.047 187 V CA 1.880 64.172 62.300 -0.014 0.000 1.015 187 V CB -0.483 31.366 31.823 0.044 0.000 0.642 187 V HN 0.194 nan 8.190 nan 0.000 0.446 188 R N 0.680 121.164 120.500 -0.027 0.000 2.189 188 R HA -0.109 4.227 4.340 -0.007 0.000 0.223 188 R C 2.558 178.855 176.300 -0.006 0.000 1.092 188 R CA 1.384 57.467 56.100 -0.028 0.000 0.989 188 R CB -0.426 29.847 30.300 -0.046 0.000 0.876 188 R HN 0.725 nan 8.270 nan 0.000 0.457 189 S N -0.220 115.485 115.700 0.008 0.000 2.399 189 S HA -0.065 4.401 4.470 -0.007 0.000 0.231 189 S C 1.579 176.174 174.600 -0.008 0.000 1.022 189 S CA 0.827 59.049 58.200 0.036 0.000 0.983 189 S CB -0.286 62.955 63.200 0.068 0.000 0.803 189 S HN 0.473 nan 8.310 nan 0.000 0.480 190 G N 0.734 109.506 108.800 -0.046 0.000 2.273 190 G HA2 -0.075 3.881 3.960 -0.007 0.000 0.280 190 G HA3 -0.075 3.881 3.960 -0.007 0.000 0.280 190 G C 0.560 175.427 174.900 -0.055 0.000 1.047 190 G CA 0.438 45.508 45.100 -0.050 0.000 0.869 190 G HN 1.203 nan 8.290 nan 0.000 0.502 191 A N -1.271 121.499 122.820 -0.084 0.000 2.042 191 A HA 0.553 4.869 4.320 -0.007 0.000 0.207 191 A C 1.865 179.389 177.584 -0.099 0.000 1.598 191 A CA 1.139 53.136 52.037 -0.068 0.000 0.818 191 A CB -0.197 18.785 19.000 -0.030 0.000 1.169 191 A HN 1.020 nan 8.150 nan 0.000 0.548 192 C N 1.012 120.209 119.300 -0.173 0.000 2.796 192 C HA 0.474 4.930 4.460 -0.007 0.000 0.394 192 C C 1.116 176.020 174.990 -0.145 0.000 1.276 192 C CA 0.299 59.216 59.018 -0.168 0.000 2.038 192 C CB -0.315 27.277 27.740 -0.247 0.000 2.709 192 C HN 0.738 nan 8.230 nan 0.000 0.709 193 E N 1.766 121.886 120.200 -0.135 0.000 2.301 193 E HA 0.520 4.866 4.350 -0.007 0.000 0.275 193 E C -0.529 175.985 176.600 -0.143 0.000 1.030 193 E CA -0.462 55.869 56.400 -0.115 0.000 0.852 193 E CB 0.421 30.066 29.700 -0.092 0.000 1.060 193 E HN 0.623 nan 8.360 nan 0.000 0.401 194 L N 1.496 122.652 121.223 -0.112 0.000 2.426 194 L HA 0.493 4.829 4.340 -0.007 0.000 0.271 194 L C 0.455 177.264 176.870 -0.102 0.000 1.169 194 L CA -0.046 54.728 54.840 -0.109 0.000 0.836 194 L CB 0.331 42.348 42.059 -0.071 0.000 1.112 194 L HN 0.762 nan 8.230 nan 0.000 0.465 195 I N -0.479 120.023 120.570 -0.115 0.000 2.828 195 I HA 0.485 4.651 4.170 -0.007 0.000 0.302 195 I C -0.644 175.422 176.117 -0.086 0.000 1.101 195 I CA -1.119 60.122 61.300 -0.098 0.000 1.031 195 I CB 1.995 39.909 38.000 -0.144 0.000 1.231 195 I HN 0.427 nan 8.210 nan 0.000 0.427 196 K N 4.127 124.497 120.400 -0.050 0.000 2.312 196 K HA 0.524 4.840 4.320 -0.007 0.000 0.287 196 K C -0.628 175.910 176.600 -0.103 0.000 1.062 196 K CA -0.509 55.732 56.287 -0.075 0.000 0.934 196 K CB 0.909 33.392 32.500 -0.028 0.000 1.027 196 K HN 0.643 nan 8.250 nan 0.000 0.478 197 V N 0.560 120.280 119.914 -0.323 0.000 3.019 197 V HA 0.933 5.049 4.120 -0.007 0.000 0.317 197 V C -0.048 175.679 176.094 -0.611 0.000 1.094 197 V CA -0.690 61.355 62.300 -0.425 0.000 1.000 197 V CB 1.738 33.218 31.823 -0.572 0.000 1.060 197 V HN 0.797 nan 8.190 nan 0.000 0.443 198 G N -0.013 108.561 108.800 -0.377 0.000 2.612 198 G HA2 0.997 4.953 3.960 -0.007 0.000 0.298 198 G HA3 0.997 4.953 3.960 -0.007 0.000 0.298 198 G C -0.942 173.569 174.900 -0.648 0.000 1.336 198 G CA -0.351 44.472 45.100 -0.462 0.000 0.953 198 G HN 1.845 nan 8.290 nan 0.000 0.482 199 A N 1.272 123.374 122.820 -1.196 0.000 2.608 199 A HA 0.920 5.236 4.320 -0.007 0.000 0.292 199 A C -3.265 173.847 177.584 -0.786 0.000 1.066 199 A CA -1.177 50.377 52.037 -0.805 0.000 0.676 199 A CB 2.280 21.213 19.000 -0.112 0.000 1.277 199 A HN 0.565 nan 8.150 nan 0.000 0.413 200 P HA 0.621 nan 4.420 nan 0.000 0.297 200 P C -0.779 176.543 177.300 0.036 0.000 1.319 200 P CA -0.085 63.040 63.100 0.042 0.000 0.810 200 P CB 0.790 32.666 31.700 0.293 0.000 0.947 201 I N 0.548 121.120 120.570 0.004 0.000 3.067 201 I HA 0.581 4.747 4.170 -0.007 0.000 0.312 201 I C -0.441 175.701 176.117 0.042 0.000 1.073 201 I CA -1.751 59.561 61.300 0.020 0.000 1.016 201 I CB 1.774 39.733 38.000 -0.068 0.000 1.227 201 I HN -0.006 nan 8.210 nan 0.000 0.456 202 I N 2.354 122.951 120.570 0.046 0.000 2.325 202 I HA 0.380 4.546 4.170 -0.007 0.000 0.291 202 I C -0.097 176.029 176.117 0.016 0.000 1.019 202 I CA 0.305 61.625 61.300 0.034 0.000 1.302 202 I CB 0.461 38.480 38.000 0.031 0.000 1.401 202 I HN 0.750 nan 8.210 nan 0.000 0.485 203 E N 6.714 126.923 120.200 0.015 0.000 2.260 203 E HA 0.266 4.612 4.350 -0.007 0.000 0.266 203 E C -0.595 176.013 176.600 0.012 0.000 0.887 203 E CA -0.453 55.950 56.400 0.005 0.000 0.777 203 E CB 0.883 30.581 29.700 -0.002 0.000 1.205 203 E HN 0.514 nan 8.360 nan 0.000 0.414 204 N N 2.895 121.600 118.700 0.010 0.000 2.740 204 N HA -0.209 4.527 4.740 -0.007 0.000 0.248 204 N C 0.450 175.969 175.510 0.015 0.000 1.062 204 N CA 1.307 54.364 53.050 0.012 0.000 0.704 204 N CB -1.318 37.177 38.487 0.013 0.000 0.968 204 N HN 0.972 nan 8.380 nan 0.000 0.547 205 G N -0.366 108.444 108.800 0.016 0.000 2.179 205 G HA2 -0.313 3.643 3.960 -0.007 0.000 0.257 205 G HA3 -0.313 3.643 3.960 -0.007 0.000 0.257 205 G C -0.226 174.687 174.900 0.021 0.000 1.010 205 G CA 0.973 46.084 45.100 0.017 0.000 0.736 205 G HN 0.743 nan 8.290 nan 0.000 0.513 206 E N -1.057 119.158 120.200 0.025 0.000 2.335 206 E HA 0.461 4.807 4.350 -0.007 0.000 0.280 206 E C 0.262 176.887 176.600 0.042 0.000 0.918 206 E CA -1.077 55.342 56.400 0.032 0.000 0.765 206 E CB 0.988 30.706 29.700 0.031 0.000 1.218 206 E HN 0.307 nan 8.360 nan 0.000 0.425 207 R N 3.251 123.783 120.500 0.053 0.000 2.473 207 R HA 0.129 4.465 4.340 -0.007 0.000 0.315 207 R C -0.568 175.785 176.300 0.089 0.000 0.972 207 R CA 0.131 56.276 56.100 0.075 0.000 1.047 207 R CB -0.112 30.240 30.300 0.087 0.000 0.932 207 R HN 0.297 nan 8.270 nan 0.000 0.411 208 V N 2.954 122.921 119.914 0.089 0.000 2.604 208 V HA 0.405 4.521 4.120 -0.007 0.000 0.305 208 V C -0.334 175.851 176.094 0.151 0.000 1.043 208 V CA -1.356 61.011 62.300 0.112 0.000 0.888 208 V CB 1.659 33.522 31.823 0.066 0.000 0.995 208 V HN 0.806 nan 8.190 nan 0.000 0.429 209 W N 4.346 125.675 121.300 0.049 0.000 2.546 209 W HA 0.487 5.143 4.660 -0.007 0.000 0.323 209 W C -0.399 176.161 176.519 0.068 0.000 1.272 209 W CA -0.241 57.138 57.345 0.057 0.000 1.404 209 W CB 1.219 30.703 29.460 0.041 0.000 1.411 209 W HN 0.770 nan 8.180 nan 0.000 0.480 210 K N 4.887 124.973 120.400 -0.523 0.000 2.185 210 K HA 0.225 4.541 4.320 -0.007 0.000 0.269 210 K C -0.644 175.793 176.600 -0.271 0.000 0.987 210 K CA -0.175 55.958 56.287 -0.257 0.000 0.865 210 K CB 1.108 33.516 32.500 -0.152 0.000 1.090 210 K HN 0.429 nan 8.250 nan 0.000 0.450 211 E N 3.772 123.939 120.200 -0.054 0.000 2.204 211 E HA 0.483 4.829 4.350 -0.007 0.000 0.276 211 E C -0.710 175.982 176.600 0.153 0.000 0.974 211 E CA -0.728 55.658 56.400 -0.023 0.000 0.815 211 E CB 0.959 30.673 29.700 0.024 0.000 1.119 211 E HN 0.531 nan 8.360 nan 0.000 0.393 212 F N -1.496 118.414 119.950 -0.066 0.000 2.985 212 F HA 0.643 5.166 4.527 -0.007 0.000 0.322 212 F C -1.578 174.219 175.800 -0.005 0.000 1.187 212 F CA -1.230 56.748 58.000 -0.036 0.000 0.910 212 F CB 0.676 39.646 39.000 -0.051 0.000 1.411 212 F HN 0.159 nan 8.300 nan 0.000 0.492 213 V N 1.063 121.077 119.914 0.168 0.000 2.628 213 V HA 0.612 4.728 4.120 -0.007 0.000 0.306 213 V C -1.187 174.978 176.094 0.118 0.000 1.045 213 V CA -0.132 62.197 62.300 0.047 0.000 0.905 213 V CB 1.590 33.442 31.823 0.047 0.000 0.997 213 V HN 0.838 nan 8.190 nan 0.000 0.436 217 Y N 0.909 121.169 120.300 -0.066 0.000 2.811 217 Y HA 0.253 4.799 4.550 -0.006 0.000 0.334 217 Y C 1.103 176.912 175.900 -0.153 0.000 1.247 217 Y CA 0.409 58.472 58.100 -0.063 0.000 1.526 217 Y CB 0.525 38.978 38.460 -0.011 0.000 1.284 217 Y HN 0.132 nan 8.280 nan 0.000 0.586 218 D N 0.831 121.186 120.400 -0.075 0.000 2.473 218 D HA 0.171 4.807 4.640 -0.007 0.000 0.253 218 D C 0.347 176.354 176.300 -0.488 0.000 1.233 218 D CA -0.459 53.437 54.000 -0.172 0.000 0.908 218 D CB 0.975 41.756 40.800 -0.032 0.000 1.170 218 D HN 0.435 nan 8.370 nan 0.000 0.558 219 S N 2.151 117.493 115.700 -0.596 0.000 2.515 219 S HA -0.107 4.359 4.470 -0.007 0.000 0.231 219 S C 1.117 175.535 174.600 -0.303 0.000 0.987 219 S CA 0.407 58.120 58.200 -0.812 0.000 0.936 219 S CB 0.123 63.055 63.200 -0.446 0.000 0.766 219 S HN 0.410 nan 8.310 nan 0.000 0.528 220 D N 2.374 122.692 120.400 -0.137 0.000 2.144 220 D HA 0.013 4.649 4.640 -0.007 0.000 0.200 220 D C 2.298 178.633 176.300 0.059 0.000 0.978 220 D CA 1.771 55.765 54.000 -0.009 0.000 0.833 220 D CB -0.360 40.448 40.800 0.014 0.000 0.961 220 D HN 0.708 nan 8.370 nan 0.000 0.470 221 K N 0.509 120.988 120.400 0.132 0.000 2.439 221 K HA -0.045 4.271 4.320 -0.007 0.000 0.197 221 K C 1.722 178.374 176.600 0.087 0.000 1.041 221 K CA 0.377 56.760 56.287 0.159 0.000 0.970 221 K CB -0.950 31.824 32.500 0.458 0.000 0.773 221 K HN 0.037 nan 8.250 nan 0.000 0.479 222 F N 0.506 120.421 119.950 -0.060 0.000 2.206 222 F HA -0.041 4.481 4.527 -0.007 0.000 0.298 222 F C 2.264 177.988 175.800 -0.126 0.000 1.090 222 F CA 0.409 58.362 58.000 -0.079 0.000 1.323 222 F CB -0.678 38.337 39.000 0.026 0.000 1.028 222 F HN -0.023 nan 8.300 nan 0.000 0.492 223 V N -0.450 119.532 119.914 0.113 0.000 2.453 223 V HA -0.191 3.925 4.120 -0.007 0.000 0.247 223 V C 2.214 178.232 176.094 -0.125 0.000 1.048 223 V CA 1.452 63.768 62.300 0.026 0.000 1.049 223 V CB -0.591 31.260 31.823 0.046 0.000 0.672 223 V HN 0.270 nan 8.190 nan 0.000 0.457 224 E N 0.134 120.237 120.200 -0.162 0.000 2.051 224 E HA -0.182 4.164 4.350 -0.007 0.000 0.192 224 E C 2.235 178.572 176.600 -0.438 0.000 0.991 224 E CA 1.502 57.775 56.400 -0.212 0.000 0.799 224 E CB -0.176 29.451 29.700 -0.122 0.000 0.748 224 E HN 0.558 nan 8.360 nan 0.000 0.449 225 I N 0.704 120.817 120.570 -0.762 0.000 2.208 225 I HA -0.218 3.948 4.170 -0.007 0.000 0.245 225 I C 2.556 178.391 176.117 -0.470 0.000 1.097 225 I CA 1.265 62.102 61.300 -0.771 0.000 1.363 225 I CB -0.537 36.976 38.000 -0.811 0.000 1.051 225 I HN 0.162 nan 8.210 nan 0.000 0.413 226 G N 0.483 108.886 108.800 -0.662 0.000 2.446 226 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.217 226 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.217 226 G C 1.715 176.145 174.900 -0.784 0.000 1.168 226 G CA 1.077 45.347 45.100 -1.384 0.000 0.771 226 G HN 0.249 nan 8.290 nan 0.000 0.551 227 V N 0.739 120.392 119.914 -0.434 0.000 2.282 227 V HA -0.234 3.882 4.120 -0.007 0.000 0.249 227 V C 2.713 178.707 176.094 -0.167 0.000 1.057 227 V CA 2.415 64.584 62.300 -0.219 0.000 1.032 227 V CB -0.527 31.231 31.823 -0.109 0.000 0.645 227 V HN 0.483 nan 8.190 nan 0.000 0.447 228 E N -0.968 119.163 120.200 -0.114 0.000 2.107 228 E HA -0.181 4.165 4.350 -0.007 0.000 0.191 228 E C 2.050 178.510 176.600 -0.232 0.000 0.982 228 E CA 1.207 57.611 56.400 0.008 0.000 0.809 228 E CB -0.191 29.707 29.700 0.330 0.000 0.756 228 E HN 0.613 nan 8.360 nan 0.000 0.459 229 F N 2.590 122.124 119.950 -0.694 0.000 2.126 229 F HA -0.174 4.349 4.527 -0.007 0.000 0.299 229 F C 1.894 177.370 175.800 -0.540 0.000 1.096 229 F CA 1.502 58.848 58.000 -1.091 0.000 1.255 229 F CB 0.040 38.483 39.000 -0.929 0.000 0.997 229 F HN -0.075 nan 8.300 nan 0.000 0.479 230 E N -0.438 119.512 120.200 -0.418 0.000 2.274 230 E HA -0.204 4.142 4.350 -0.007 0.000 0.194 230 E C 1.989 178.418 176.600 -0.285 0.000 0.996 230 E CA 0.984 57.180 56.400 -0.340 0.000 0.840 230 E CB -0.296 29.317 29.700 -0.144 0.000 0.772 230 E HN 0.644 nan 8.360 nan 0.000 0.491 231 Q N 0.178 119.838 119.800 -0.233 0.000 2.378 231 Q HA -0.027 4.309 4.340 -0.007 0.000 0.205 231 Q C 1.475 177.377 176.000 -0.164 0.000 0.954 231 Q CA 0.804 56.518 55.803 -0.149 0.000 0.901 231 Q CB 0.271 28.964 28.738 -0.075 0.000 0.981 231 Q HN 0.134 nan 8.270 nan 0.000 0.483 232 K N -1.157 119.081 120.400 -0.269 0.000 2.493 232 K HA 0.173 4.489 4.320 -0.007 0.000 0.201 232 K C 0.801 177.207 176.600 -0.323 0.000 1.355 232 K CA 0.430 56.592 56.287 -0.208 0.000 0.953 232 K CB 0.961 33.425 32.500 -0.060 0.000 1.316 232 K HN 0.044 nan 8.250 nan 0.000 0.522 233 G N 0.592 108.973 108.800 -0.698 0.000 2.671 233 G HA2 0.328 4.284 3.960 -0.007 0.000 0.275 233 G HA3 0.328 4.284 3.960 -0.007 0.000 0.275 233 G C -0.855 173.606 174.900 -0.732 0.000 1.368 233 G CA -0.270 44.330 45.100 -0.833 0.000 1.044 233 G HN -0.097 nan 8.290 nan 0.000 0.543 234 T N -0.133 114.101 114.554 -0.534 0.000 2.758 234 T HA 0.525 4.871 4.350 -0.007 0.000 0.285 234 T C -0.993 173.649 174.700 -0.097 0.000 0.981 234 T CA -0.260 61.707 62.100 -0.222 0.000 0.965 234 T CB 1.233 70.067 68.868 -0.058 0.000 0.927 234 T HN 0.679 nan 8.240 nan 0.000 0.448 235 V N 3.596 123.468 119.914 -0.072 0.000 2.891 235 V HA 0.651 4.767 4.120 -0.007 0.000 0.304 235 V C -0.506 175.608 176.094 0.033 0.000 1.171 235 V CA -0.323 62.011 62.300 0.057 0.000 0.943 235 V CB 2.502 34.395 31.823 0.117 0.000 1.037 235 V HN 0.915 nan 8.190 nan 0.000 0.427 239 K N 0.175 120.570 120.400 -0.009 0.000 2.207 239 K HA 0.559 4.875 4.320 -0.007 0.000 0.255 239 K C -0.921 175.670 176.600 -0.015 0.000 0.941 239 K CA -0.877 55.404 56.287 -0.009 0.000 0.825 239 K CB 2.325 34.823 32.500 -0.004 0.000 1.119 239 K HN 0.241 nan 8.250 nan 0.000 0.430 240 I N 2.756 123.316 120.570 -0.018 0.000 2.359 240 I HA 0.171 4.337 4.170 -0.007 0.000 0.284 240 I C 1.159 177.266 176.117 -0.017 0.000 1.018 240 I CA 0.202 61.487 61.300 -0.024 0.000 1.173 240 I CB -0.107 37.871 38.000 -0.036 0.000 1.326 240 I HN 0.997 nan 8.210 nan 0.000 0.462 241 G N 7.456 116.250 108.800 -0.010 0.000 2.629 241 G HA2 -0.365 3.591 3.960 -0.007 0.000 0.313 241 G HA3 -0.365 3.591 3.960 -0.007 0.000 0.313 241 G C 0.882 175.786 174.900 0.006 0.000 1.217 241 G CA 0.542 45.643 45.100 0.002 0.000 0.994 241 G HN 0.537 nan 8.290 nan 0.000 0.549 242 N N 2.111 120.817 118.700 0.010 0.000 2.463 242 N HA 0.292 5.029 4.740 -0.007 0.000 0.181 242 N C 1.141 176.654 175.510 0.005 0.000 1.078 242 N CA 0.994 54.051 53.050 0.011 0.000 0.902 242 N CB -0.140 38.358 38.487 0.019 0.000 0.970 242 N HN 0.963 nan 8.380 nan 0.000 0.451 243 A N 1.301 124.120 122.820 -0.002 0.000 2.451 243 A HA 0.091 4.407 4.320 -0.007 0.000 0.266 243 A C 0.509 178.090 177.584 -0.005 0.000 1.119 243 A CA -0.202 51.832 52.037 -0.006 0.000 0.786 243 A CB 0.140 19.130 19.000 -0.016 0.000 1.061 243 A HN 0.061 nan 8.150 nan 0.000 0.503 244 K N 2.325 122.725 120.400 -0.001 0.000 2.349 244 K HA 0.342 4.658 4.320 -0.007 0.000 0.288 244 K C -0.894 175.703 176.600 -0.005 0.000 1.058 244 K CA -0.208 56.080 56.287 0.001 0.000 0.953 244 K CB 0.053 32.559 32.500 0.009 0.000 0.997 244 K HN 0.785 nan 8.250 nan 0.000 0.477 245 C N 3.227 122.522 119.300 -0.008 0.000 2.562 245 C HA 0.608 5.064 4.460 -0.007 0.000 0.332 245 C C -0.438 174.548 174.990 -0.008 0.000 1.201 245 C CA -1.007 58.002 59.018 -0.015 0.000 1.803 245 C CB 1.312 29.039 27.740 -0.022 0.000 2.328 245 C HN 0.854 nan 8.230 nan 0.000 0.500 246 R N 0.798 121.289 120.500 -0.016 0.000 2.574 246 R HA 0.760 5.096 4.340 -0.007 0.000 0.288 246 R C -1.280 175.025 176.300 0.009 0.000 1.004 246 R CA -0.464 55.637 56.100 0.001 0.000 0.895 246 R CB 1.726 32.017 30.300 -0.015 0.000 1.191 246 R HN 0.586 nan 8.270 nan 0.000 0.444 250 Q N 1.903 121.587 119.800 -0.192 0.000 2.096 250 Q HA -0.123 4.213 4.340 -0.007 0.000 0.204 250 Q C 1.142 177.108 176.000 -0.058 0.000 0.982 250 Q CA 1.796 57.541 55.803 -0.097 0.000 0.850 250 Q CB 0.252 28.958 28.738 -0.053 0.000 0.901 250 Q HN 0.423 nan 8.270 nan 0.000 0.422 251 R N 0.238 120.647 120.500 -0.151 0.000 2.096 251 R HA -0.130 4.207 4.340 -0.007 0.000 0.235 251 R C 1.835 178.149 176.300 0.024 0.000 1.127 251 R CA 1.396 57.415 56.100 -0.135 0.000 0.968 251 R CB -0.104 29.912 30.300 -0.472 0.000 0.861 251 R HN 0.307 nan 8.270 nan 0.000 0.440 252 D N 0.869 121.265 120.400 -0.006 0.000 2.078 252 D HA -0.168 4.468 4.640 -0.007 0.000 0.193 252 D C 1.775 178.076 176.300 0.002 0.000 0.990 252 D CA 1.031 55.094 54.000 0.106 0.000 0.827 252 D CB -0.265 40.675 40.800 0.234 0.000 0.975 252 D HN 0.065 nan 8.370 nan 0.000 0.451 253 I N 0.491 120.870 120.570 -0.319 0.000 2.252 253 I HA -0.202 3.964 4.170 -0.007 0.000 0.245 253 I C 2.144 178.140 176.117 -0.203 0.000 1.102 253 I CA 0.914 61.815 61.300 -0.664 0.000 1.385 253 I CB -0.176 37.390 38.000 -0.724 0.000 1.064 253 I HN -0.175 nan 8.210 nan 0.000 0.414 254 V N 0.967 120.848 119.914 -0.056 0.000 2.332 254 V HA -0.298 3.818 4.120 -0.007 0.000 0.248 254 V C 2.175 178.320 176.094 0.084 0.000 1.055 254 V CA 2.240 64.558 62.300 0.029 0.000 1.038 254 V CB -0.958 30.933 31.823 0.112 0.000 0.651 254 V HN 0.410 nan 8.190 nan 0.000 0.450 255 D N -0.759 119.736 120.400 0.157 0.000 2.144 255 D HA -0.141 4.495 4.640 -0.007 0.000 0.200 255 D C 1.873 178.268 176.300 0.157 0.000 0.978 255 D CA 1.098 55.194 54.000 0.159 0.000 0.833 255 D CB -0.316 40.598 40.800 0.189 0.000 0.961 255 D HN 0.448 nan 8.370 nan 0.000 0.470 256 F N 1.730 121.709 119.950 0.049 0.000 2.095 256 F HA -0.108 4.415 4.527 -0.006 0.000 0.298 256 F C 2.291 178.120 175.800 0.048 0.000 1.104 256 F CA 2.050 60.098 58.000 0.080 0.000 1.232 256 F CB -0.437 38.646 39.000 0.138 0.000 0.987 256 F HN -0.019 nan 8.300 nan 0.000 0.475 257 G N -0.993 107.884 108.800 0.129 0.000 2.440 257 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.218 257 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.218 257 G C 1.622 176.596 174.900 0.123 0.000 1.154 257 G CA 1.390 46.496 45.100 0.010 0.000 0.767 257 G HN 0.397 nan 8.290 nan 0.000 0.552 258 T N 0.930 115.569 114.554 0.140 0.000 2.684 258 T HA -0.013 4.333 4.350 -0.007 0.000 0.267 258 T C 2.677 177.452 174.700 0.126 0.000 1.036 258 T CA 2.296 64.497 62.100 0.170 0.000 1.148 258 T CB -0.477 68.439 68.868 0.080 0.000 0.863 258 T HN 0.586 nan 8.240 nan 0.000 0.436 259 E N 0.181 120.394 120.200 0.021 0.000 2.150 259 E HA -0.140 4.206 4.350 -0.007 0.000 0.193 259 E C 1.622 178.171 176.600 -0.086 0.000 0.985 259 E CA 1.319 57.691 56.400 -0.046 0.000 0.814 259 E CB -1.313 28.326 29.700 -0.101 0.000 0.752 259 E HN 0.821 nan 8.360 nan 0.000 0.466 260 W N -0.333 120.747 121.300 -0.366 0.000 2.379 260 W HA -0.042 4.615 4.660 -0.006 0.000 0.307 260 W C 1.896 178.266 176.519 -0.248 0.000 1.200 260 W CA 1.755 58.849 57.345 -0.418 0.000 1.297 260 W CB -0.219 28.893 29.460 -0.578 0.000 1.140 260 W HN 0.245 nan 8.180 nan 0.000 0.507 261 F N 0.723 120.845 119.950 0.286 0.000 2.171 261 F HA -0.150 4.373 4.527 -0.007 0.000 0.300 261 F C 2.498 178.271 175.800 -0.045 0.000 1.090 261 F CA 1.901 60.005 58.000 0.173 0.000 1.293 261 F CB -0.992 38.139 39.000 0.218 0.000 1.013 261 F HN -0.177 nan 8.300 nan 0.000 0.486 262 R N 0.090 120.664 120.500 0.123 0.000 2.092 262 R HA -0.061 4.275 4.340 -0.007 0.000 0.231 262 R C 0.233 176.484 176.300 -0.082 0.000 1.119 262 R CA 0.887 56.997 56.100 0.016 0.000 0.970 262 R CB -0.057 30.249 30.300 0.009 0.000 0.864 262 R HN 0.076 nan 8.270 nan 0.000 0.440 263 K N 0.000 120.298 120.400 -0.170 0.000 2.780 263 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 263 K CA 0.000 56.136 56.287 -0.251 0.000 0.838 263 K CB 0.000 32.358 32.500 -0.236 0.000 1.064 263 K HN 0.000 nan 8.250 nan 0.000 0.543