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 3i15_1_A DATA FIRST_RESID 6 DATA SEQUENCE KTVIKNETGT ISISQLNKNV WVHTELXXXX XXXXPSNGLV LNTSKGLVLV DATA SEQUENCE DSSWDDKLTK ELIEMVEKKF QKRVTDVIIT HAHADRIGGI KTLKERGIKA DATA SEQUENCE HSTALTAELA KKNGYEEPLG DLQTVTNLKF GNMKVETFYP GKGHTEDNIV DATA SEQUENCE VWLPQYNILV GGXLVKSTSA KDLGNVADAY VNEWSTSIEN VLKRYRNINA DATA SEQUENCE VVPGHGEVGD KGLLLHTLDL LK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.562 176.600 -0.063 0.000 0.988 6 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 6 K CB 0.000 32.423 32.500 -0.129 0.000 1.064 7 T N 1.819 116.318 114.554 -0.092 0.000 2.793 7 T HA 0.443 4.792 4.350 -0.001 0.000 0.289 7 T C -0.144 174.586 174.700 0.051 0.000 0.956 7 T CA 0.054 62.145 62.100 -0.016 0.000 1.177 7 T CB -0.251 68.619 68.868 0.003 0.000 0.897 7 T HN 0.583 nan 8.240 nan 0.000 0.533 8 V N 5.714 125.690 119.914 0.103 0.000 2.604 8 V HA 0.579 4.698 4.120 -0.001 0.000 0.305 8 V C -0.092 176.092 176.094 0.149 0.000 1.043 8 V CA -0.837 61.550 62.300 0.144 0.000 0.888 8 V CB 1.893 33.767 31.823 0.084 0.000 0.995 8 V HN 0.756 nan 8.190 nan 0.000 0.429 9 I N 3.863 124.533 120.570 0.166 0.000 2.512 9 I HA 0.589 4.758 4.170 -0.001 0.000 0.287 9 I C 0.042 176.196 176.117 0.062 0.000 1.069 9 I CA -0.527 60.829 61.300 0.094 0.000 1.056 9 I CB 1.827 39.865 38.000 0.064 0.000 1.229 9 I HN 0.697 nan 8.210 nan 0.000 0.429 10 K N 4.257 124.680 120.400 0.038 0.000 2.166 10 K HA 0.638 4.957 4.320 -0.001 0.000 0.245 10 K C -0.289 176.315 176.600 0.007 0.000 0.967 10 K CA -0.835 55.470 56.287 0.031 0.000 0.863 10 K CB 0.981 33.502 32.500 0.035 0.000 1.107 10 K HN 0.741 nan 8.250 nan 0.000 0.436 11 N N -0.259 118.445 118.700 0.006 0.000 2.366 11 N HA 0.358 5.097 4.740 -0.001 0.000 0.277 11 N C 0.192 175.701 175.510 -0.002 0.000 1.275 11 N CA 0.206 53.252 53.050 -0.007 0.000 0.964 11 N CB -0.226 38.258 38.487 -0.006 0.000 1.167 11 N HN 0.815 nan 8.380 nan 0.000 0.568 12 E N -1.961 118.235 120.200 -0.006 0.000 2.324 12 E HA 0.487 4.836 4.350 -0.001 0.000 0.271 12 E C 0.904 177.505 176.600 0.002 0.000 1.028 12 E CA 0.047 56.445 56.400 -0.003 0.000 0.890 12 E CB -1.601 28.095 29.700 -0.007 0.000 1.004 12 E HN 1.133 nan 8.360 nan 0.000 0.431 13 T N -0.044 114.512 114.554 0.004 0.000 0.541 13 T HA 0.251 4.600 4.350 -0.001 0.000 0.774 13 T C 1.045 175.754 174.700 0.015 0.000 0.992 13 T CA 0.569 62.674 62.100 0.008 0.000 4.077 13 T CB -1.199 67.673 68.868 0.007 0.000 2.303 13 T HN 1.685 nan 8.240 nan 0.000 0.398 14 G N 0.346 109.157 108.800 0.019 0.000 3.262 14 G HA2 0.381 4.341 3.960 -0.001 0.000 0.228 14 G HA3 0.381 4.341 3.960 -0.001 0.000 0.228 14 G C 1.441 176.365 174.900 0.041 0.000 1.197 14 G CA 1.640 46.758 45.100 0.030 0.000 0.819 14 G HN 1.369 nan 8.290 nan 0.000 0.531 15 T N 0.546 115.122 114.554 0.037 0.000 2.995 15 T HA 0.193 4.542 4.350 -0.001 0.000 0.269 15 T C 0.723 175.471 174.700 0.080 0.000 1.091 15 T CA 0.541 62.671 62.100 0.049 0.000 1.128 15 T CB -0.237 68.651 68.868 0.033 0.000 0.891 15 T HN 0.169 nan 8.240 nan 0.000 0.492 16 I N 0.676 121.288 120.570 0.070 0.000 2.534 16 I HA 0.396 4.566 4.170 -0.001 0.000 0.288 16 I C -0.892 175.271 176.117 0.077 0.000 1.077 16 I CA -0.745 60.606 61.300 0.084 0.000 1.051 16 I CB 2.306 40.340 38.000 0.056 0.000 1.234 16 I HN -0.091 nan 8.210 nan 0.000 0.425 17 S N 6.925 122.688 115.700 0.106 0.000 2.526 17 S HA 0.769 5.238 4.470 -0.001 0.000 0.293 17 S C -0.811 173.880 174.600 0.152 0.000 1.092 17 S CA -0.621 57.645 58.200 0.110 0.000 0.980 17 S CB 1.406 64.669 63.200 0.105 0.000 1.048 17 S HN 0.538 nan 8.310 nan 0.000 0.483 18 I N 1.359 122.036 120.570 0.178 0.000 2.509 18 I HA 0.775 4.945 4.170 -0.001 0.000 0.293 18 I C -0.864 175.503 176.117 0.417 0.000 1.020 18 I CA -0.530 60.949 61.300 0.298 0.000 1.088 18 I CB 2.217 40.368 38.000 0.253 0.000 1.267 18 I HN 0.419 nan 8.210 nan 0.000 0.430 19 S N 4.916 120.848 115.700 0.387 0.000 2.561 19 S HA 0.341 4.810 4.470 -0.001 0.000 0.303 19 S C -0.642 173.950 174.600 -0.014 0.000 1.110 19 S CA -0.609 57.706 58.200 0.191 0.000 1.034 19 S CB 1.716 64.957 63.200 0.069 0.000 1.010 19 S HN 0.769 nan 8.310 nan 0.000 0.482 20 Q N 2.755 122.248 119.800 -0.512 0.000 2.296 20 Q HA 0.324 4.663 4.340 -0.001 0.000 0.262 20 Q C 0.193 175.852 176.000 -0.568 0.000 0.981 20 Q CA -0.194 54.922 55.803 -1.145 0.000 0.905 20 Q CB 0.436 28.191 28.738 -1.639 0.000 1.186 20 Q HN 0.752 nan 8.270 nan 0.000 0.399 21 L N 3.013 123.947 121.223 -0.482 0.000 2.221 21 L HA 0.093 4.432 4.340 -0.001 0.000 0.202 21 L C 0.337 177.008 176.870 -0.332 0.000 1.074 21 L CA 0.561 55.210 54.840 -0.319 0.000 0.795 21 L CB -0.089 41.817 42.059 -0.256 0.000 0.960 21 L HN 0.745 nan 8.230 nan 0.000 0.458 22 N N -3.669 114.782 118.700 -0.416 0.000 3.364 22 N HA 0.166 4.905 4.740 -0.001 0.000 0.294 22 N C 0.437 175.765 175.510 -0.302 0.000 1.562 22 N CA 0.063 52.919 53.050 -0.324 0.000 0.862 22 N CB 0.487 38.795 38.487 -0.297 0.000 1.691 22 N HN -0.275 nan 8.380 nan 0.000 0.572 23 K N -0.149 120.163 120.400 -0.147 0.000 2.107 23 K HA -0.180 4.139 4.320 -0.001 0.000 0.211 23 K C 1.056 177.667 176.600 0.019 0.000 1.049 23 K CA 2.466 58.732 56.287 -0.034 0.000 0.927 23 K CB -1.492 31.027 32.500 0.032 0.000 0.714 23 K HN 0.737 nan 8.250 nan 0.000 0.452 24 N N -1.497 117.164 118.700 -0.065 0.000 2.160 24 N HA 0.240 4.980 4.740 -0.001 0.000 0.226 24 N C -1.351 174.120 175.510 -0.065 0.000 1.256 24 N CA -0.152 52.890 53.050 -0.014 0.000 0.890 24 N CB 1.738 40.239 38.487 0.024 0.000 1.116 24 N HN 0.138 nan 8.380 nan 0.000 0.517 25 V N 1.194 121.001 119.914 -0.179 0.000 2.483 25 V HA 0.457 4.576 4.120 -0.001 0.000 0.297 25 V C -1.297 174.728 176.094 -0.115 0.000 1.027 25 V CA -0.669 61.527 62.300 -0.172 0.000 0.855 25 V CB 0.934 32.506 31.823 -0.418 0.000 0.995 25 V HN 0.146 nan 8.190 nan 0.000 0.424 26 W N 2.730 123.948 121.300 -0.136 0.000 2.761 26 W HA 0.739 5.405 4.660 0.011 0.000 0.340 26 W C -0.531 175.963 176.519 -0.041 0.000 1.072 26 W CA -0.932 56.384 57.345 -0.049 0.000 1.215 26 W CB 1.737 31.227 29.460 0.051 0.000 1.420 26 W HN 0.283 nan 8.180 nan 0.000 0.519 27 V N 2.746 122.774 119.914 0.190 0.000 2.432 27 V HA 0.200 4.319 4.120 -0.001 0.000 0.275 27 V C -0.072 176.123 176.094 0.169 0.000 1.043 27 V CA -0.755 61.595 62.300 0.082 0.000 0.925 27 V CB 0.089 31.918 31.823 0.009 0.000 0.985 27 V HN 0.577 nan 8.190 nan 0.000 0.466 28 H N 1.501 120.621 119.070 0.083 0.000 2.473 28 H HA 0.771 5.329 4.556 0.004 0.000 0.327 28 H C -0.529 174.820 175.328 0.036 0.000 1.105 28 H CA -0.575 55.512 56.048 0.066 0.000 1.280 28 H CB 1.343 31.128 29.762 0.039 0.000 1.450 28 H HN 0.502 nan 8.280 nan 0.000 0.492 29 T N 3.842 118.510 114.554 0.190 0.000 2.879 29 T HA 0.364 4.714 4.350 -0.001 0.000 0.290 29 T C -0.861 173.961 174.700 0.203 0.000 0.993 29 T CA -0.881 61.301 62.100 0.138 0.000 0.975 29 T CB 1.315 70.242 68.868 0.098 0.000 0.981 29 T HN 0.712 nan 8.240 nan 0.000 0.439 30 E N 1.291 121.646 120.200 0.259 0.000 2.266 30 E HA 0.775 5.124 4.350 -0.001 0.000 0.268 30 E C 0.059 176.947 176.600 0.479 0.000 0.879 30 E CA -0.696 55.905 56.400 0.334 0.000 0.762 30 E CB 1.235 31.164 29.700 0.382 0.000 1.199 30 E HN 0.594 nan 8.360 nan 0.000 0.422 41 S N 2.410 118.289 115.700 0.298 0.000 2.541 41 S HA 0.610 5.079 4.470 -0.001 0.000 0.283 41 S C -0.167 174.265 174.600 -0.279 0.000 1.196 41 S CA -0.493 57.473 58.200 -0.390 0.000 1.062 41 S CB 0.452 63.139 63.200 -0.856 0.000 1.009 41 S HN 0.377 nan 8.310 nan 0.000 0.502 42 N N 1.740 120.201 118.700 -0.398 0.000 2.443 42 N HA 0.754 5.493 4.740 -0.001 0.000 0.293 42 N C 0.046 175.271 175.510 -0.475 0.000 1.159 42 N CA -0.464 52.386 53.050 -0.333 0.000 0.904 42 N CB 1.742 40.089 38.487 -0.233 0.000 1.214 42 N HN 0.796 nan 8.380 nan 0.000 0.513 43 G N -0.514 107.804 108.800 -0.804 0.000 2.749 43 G HA2 0.635 4.594 3.960 -0.001 0.000 0.300 43 G HA3 0.635 4.594 3.960 -0.001 0.000 0.300 43 G C -1.553 172.983 174.900 -0.607 0.000 1.352 43 G CA -0.527 44.106 45.100 -0.779 0.000 0.789 43 G HN 0.320 nan 8.290 nan 0.000 0.509 44 L N -0.118 120.967 121.223 -0.230 0.000 2.333 44 L HA 0.685 5.024 4.340 -0.001 0.000 0.269 44 L C -0.594 176.369 176.870 0.154 0.000 1.010 44 L CA -1.177 53.652 54.840 -0.018 0.000 0.818 44 L CB 2.248 44.288 42.059 -0.032 0.000 1.306 44 L HN 0.214 nan 8.230 nan 0.000 0.430 45 V N 3.548 123.549 119.914 0.146 0.000 2.384 45 V HA 0.410 4.529 4.120 -0.001 0.000 0.287 45 V C -0.134 175.934 176.094 -0.043 0.000 1.020 45 V CA -0.463 61.862 62.300 0.041 0.000 0.850 45 V CB 1.703 33.532 31.823 0.010 0.000 0.987 45 V HN 0.468 nan 8.190 nan 0.000 0.436 46 L N 4.215 125.367 121.223 -0.119 0.000 2.280 46 L HA 0.520 4.859 4.340 -0.001 0.000 0.287 46 L C 0.020 176.764 176.870 -0.209 0.000 1.023 46 L CA -0.431 54.331 54.840 -0.131 0.000 0.819 46 L CB 1.266 43.262 42.059 -0.105 0.000 1.212 46 L HN 0.537 nan 8.230 nan 0.000 0.420 47 N N 2.708 121.267 118.700 -0.235 0.000 2.469 47 N HA 0.199 4.939 4.740 -0.001 0.000 0.239 47 N C -0.354 175.089 175.510 -0.111 0.000 1.053 47 N CA -0.132 52.739 53.050 -0.298 0.000 0.937 47 N CB 0.870 39.095 38.487 -0.437 0.000 1.163 47 N HN 0.720 nan 8.380 nan 0.000 0.509 48 T N -0.547 113.963 114.554 -0.075 0.000 2.940 48 T HA 0.325 4.675 4.350 -0.001 0.000 0.288 48 T C 1.290 175.999 174.700 0.015 0.000 1.045 48 T CA -0.351 61.751 62.100 0.004 0.000 1.018 48 T CB 0.792 69.693 68.868 0.054 0.000 1.151 48 T HN 0.283 nan 8.240 nan 0.000 0.529 49 S N 0.075 115.798 115.700 0.039 0.000 2.515 49 S HA 0.032 4.502 4.470 -0.001 0.000 0.231 49 S C 1.188 175.812 174.600 0.040 0.000 0.987 49 S CA 0.106 58.328 58.200 0.037 0.000 0.936 49 S CB -0.336 62.887 63.200 0.038 0.000 0.766 49 S HN 0.642 nan 8.310 nan 0.000 0.528 50 K N 1.237 121.669 120.400 0.053 0.000 2.358 50 K HA 0.461 4.780 4.320 -0.001 0.000 0.200 50 K C 0.913 177.539 176.600 0.044 0.000 1.030 50 K CA 0.524 56.846 56.287 0.059 0.000 1.097 50 K CB 0.565 33.121 32.500 0.094 0.000 0.862 50 K HN 0.520 nan 8.250 nan 0.000 0.534 51 G N 0.538 109.348 108.800 0.016 0.000 2.359 51 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.303 51 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.303 51 G C -1.658 173.202 174.900 -0.066 0.000 1.293 51 G CA -1.138 43.954 45.100 -0.014 0.000 0.964 51 G HN -0.001 nan 8.290 nan 0.000 0.531 52 L N -0.012 121.157 121.223 -0.090 0.000 2.312 52 L HA 0.657 4.996 4.340 -0.001 0.000 0.281 52 L C 0.191 176.950 176.870 -0.186 0.000 1.070 52 L CA -1.028 53.723 54.840 -0.149 0.000 0.805 52 L CB 1.467 43.450 42.059 -0.127 0.000 1.174 52 L HN 0.375 nan 8.230 nan 0.000 0.434 53 V N 4.613 124.378 119.914 -0.249 0.000 2.495 53 V HA 0.449 4.568 4.120 -0.001 0.000 0.298 53 V C 0.031 176.007 176.094 -0.197 0.000 1.031 53 V CA -0.510 61.590 62.300 -0.334 0.000 0.871 53 V CB 2.009 33.432 31.823 -0.667 0.000 0.988 53 V HN 0.508 nan 8.190 nan 0.000 0.432 54 L N 4.629 125.774 121.223 -0.130 0.000 2.317 54 L HA 0.621 4.960 4.340 -0.001 0.000 0.281 54 L C -0.514 176.353 176.870 -0.006 0.000 1.024 54 L CA -0.933 53.889 54.840 -0.031 0.000 0.810 54 L CB 1.923 43.973 42.059 -0.014 0.000 1.240 54 L HN 0.324 nan 8.230 nan 0.000 0.427 55 V N 2.352 122.288 119.914 0.036 0.000 2.334 55 V HA 0.269 4.388 4.120 -0.001 0.000 0.267 55 V C -0.539 175.587 176.094 0.054 0.000 1.040 55 V CA -0.397 61.919 62.300 0.026 0.000 0.866 55 V CB 0.364 32.188 31.823 0.002 0.000 1.019 55 V HN 0.813 nan 8.190 nan 0.000 0.468 56 D N 2.672 123.100 120.400 0.047 0.000 10.770 56 D HA -0.137 4.502 4.640 -0.001 0.000 0.340 56 D C 0.408 176.779 176.300 0.118 0.000 3.132 56 D CA 1.033 55.053 54.000 0.034 0.000 2.696 56 D CB 0.033 40.805 40.800 -0.045 0.000 1.209 56 D HN 0.723 nan 8.370 nan 0.000 0.941 57 S N 0.304 116.015 115.700 0.019 0.000 3.006 57 S HA 0.711 5.180 4.470 -0.001 0.000 0.225 57 S C 0.507 175.101 174.600 -0.010 0.000 1.097 57 S CA 0.008 58.194 58.200 -0.024 0.000 1.260 57 S CB 1.461 64.631 63.200 -0.050 0.000 1.085 57 S HN 0.567 nan 8.310 nan 0.000 0.568 58 S N -1.522 114.156 115.700 -0.038 0.000 2.841 58 S HA 0.447 4.916 4.470 -0.001 0.000 0.318 58 S C 0.146 174.738 174.600 -0.013 0.000 1.127 58 S CA -0.756 57.425 58.200 -0.031 0.000 0.883 58 S CB -0.063 63.178 63.200 0.068 0.000 1.271 58 S HN 0.654 nan 8.310 nan 0.000 0.567 59 W N 1.857 123.176 121.300 0.032 0.000 2.338 59 W HA -0.002 4.657 4.660 -0.002 0.000 0.304 59 W C 0.801 177.335 176.519 0.026 0.000 1.212 59 W CA 1.336 58.701 57.345 0.033 0.000 1.264 59 W CB -0.259 29.230 29.460 0.049 0.000 1.142 59 W HN 0.745 nan 8.180 nan 0.000 0.512 60 D N -3.751 116.801 120.400 0.252 0.000 2.759 60 D HA 0.047 4.687 4.640 -0.001 0.000 0.321 60 D C 0.404 176.771 176.300 0.111 0.000 1.267 60 D CA -0.558 53.542 54.000 0.167 0.000 0.933 60 D CB 0.182 41.076 40.800 0.156 0.000 1.431 60 D HN -0.295 nan 8.370 nan 0.000 0.504 61 D N -0.381 120.073 120.400 0.090 0.000 2.117 61 D HA -0.126 4.514 4.640 -0.001 0.000 0.198 61 D C 1.566 177.895 176.300 0.049 0.000 0.982 61 D CA 1.003 55.040 54.000 0.060 0.000 0.828 61 D CB 0.182 41.015 40.800 0.055 0.000 0.967 61 D HN 0.432 nan 8.370 nan 0.000 0.464 62 K N 0.752 121.183 120.400 0.052 0.000 2.032 62 K HA -0.134 4.185 4.320 -0.001 0.000 0.209 62 K C 2.325 178.951 176.600 0.043 0.000 1.048 62 K CA 0.908 57.218 56.287 0.040 0.000 0.927 62 K CB -0.136 32.385 32.500 0.035 0.000 0.712 62 K HN 0.076 nan 8.250 nan 0.000 0.441 63 L N 0.127 121.393 121.223 0.071 0.000 2.156 63 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 63 L C 2.396 179.294 176.870 0.046 0.000 1.095 63 L CA 1.124 56.013 54.840 0.083 0.000 0.770 63 L CB -0.361 41.799 42.059 0.169 0.000 0.914 63 L HN 0.247 nan 8.230 nan 0.000 0.439 64 T N -0.382 114.195 114.554 0.038 0.000 2.746 64 T HA -0.187 4.163 4.350 -0.001 0.000 0.267 64 T C 1.918 176.604 174.700 -0.023 0.000 1.039 64 T CA 1.244 63.340 62.100 -0.008 0.000 1.142 64 T CB -0.049 68.818 68.868 -0.002 0.000 0.866 64 T HN 0.262 nan 8.240 nan 0.000 0.444 65 K N 0.760 121.157 120.400 -0.005 0.000 2.026 65 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 65 K C 2.438 179.026 176.600 -0.020 0.000 1.048 65 K CA 1.565 57.845 56.287 -0.012 0.000 0.929 65 K CB -0.147 32.352 32.500 -0.002 0.000 0.713 65 K HN 0.466 nan 8.250 nan 0.000 0.439 66 E N 1.116 121.309 120.200 -0.012 0.000 2.077 66 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 66 E C 2.019 178.597 176.600 -0.036 0.000 0.989 66 E CA 0.827 57.218 56.400 -0.016 0.000 0.800 66 E CB -0.036 29.664 29.700 -0.000 0.000 0.746 66 E HN 0.136 nan 8.360 nan 0.000 0.452 67 L N 0.851 122.044 121.223 -0.050 0.000 2.017 67 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 67 L C 2.137 178.946 176.870 -0.101 0.000 1.073 67 L CA 1.695 56.477 54.840 -0.097 0.000 0.745 67 L CB -0.454 41.500 42.059 -0.175 0.000 0.894 67 L HN 0.283 nan 8.230 nan 0.000 0.432 68 I N -0.376 120.141 120.570 -0.087 0.000 2.179 68 I HA -0.299 3.870 4.170 -0.001 0.000 0.242 68 I C 2.430 178.514 176.117 -0.055 0.000 1.088 68 I CA 1.611 62.868 61.300 -0.071 0.000 1.357 68 I CB -0.364 37.602 38.000 -0.056 0.000 1.051 68 I HN 0.348 nan 8.210 nan 0.000 0.409 69 E N 0.351 120.522 120.200 -0.049 0.000 2.085 69 E HA -0.290 4.060 4.350 -0.001 0.000 0.194 69 E C 2.190 178.754 176.600 -0.061 0.000 0.994 69 E CA 1.545 57.918 56.400 -0.046 0.000 0.801 69 E CB -0.184 29.494 29.700 -0.036 0.000 0.743 69 E HN 0.467 nan 8.360 nan 0.000 0.453 70 M N 1.009 120.567 119.600 -0.070 0.000 2.086 70 M HA -0.161 4.318 4.480 -0.001 0.000 0.261 70 M C 2.384 178.602 176.300 -0.135 0.000 1.067 70 M CA 1.690 56.932 55.300 -0.097 0.000 1.116 70 M CB -0.012 32.536 32.600 -0.086 0.000 1.348 70 M HN 0.170 nan 8.290 nan 0.000 0.407 71 V N -1.992 117.867 119.914 -0.092 0.000 2.453 71 V HA -0.129 3.990 4.120 -0.001 0.000 0.247 71 V C 1.716 177.819 176.094 0.015 0.000 1.048 71 V CA 1.796 64.077 62.300 -0.031 0.000 1.049 71 V CB -1.212 30.660 31.823 0.082 0.000 0.672 71 V HN 0.527 nan 8.190 nan 0.000 0.457 72 E N 0.810 121.001 120.200 -0.014 0.000 2.077 72 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 72 E C 2.231 178.806 176.600 -0.041 0.000 0.989 72 E CA 1.652 58.048 56.400 -0.007 0.000 0.800 72 E CB -0.180 29.510 29.700 -0.018 0.000 0.746 72 E HN 0.695 nan 8.360 nan 0.000 0.452 73 K N 1.452 121.802 120.400 -0.083 0.000 2.057 73 K HA -0.171 4.148 4.320 -0.001 0.000 0.206 73 K C 2.200 178.702 176.600 -0.163 0.000 1.050 73 K CA 1.167 57.393 56.287 -0.101 0.000 0.935 73 K CB 0.058 32.500 32.500 -0.096 0.000 0.715 73 K HN -0.116 nan 8.250 nan 0.000 0.439 74 K N -0.270 119.957 120.400 -0.288 0.000 2.002 74 K HA -0.125 4.194 4.320 -0.001 0.000 0.209 74 K C 1.658 177.947 176.600 -0.519 0.000 1.048 74 K CA 1.572 57.555 56.287 -0.507 0.000 0.930 74 K CB -0.088 31.885 32.500 -0.877 0.000 0.714 74 K HN 0.080 nan 8.250 nan 0.000 0.438 75 F N 1.247 121.106 119.950 -0.153 0.000 2.789 75 F HA 0.135 4.654 4.527 -0.015 0.000 0.300 75 F C 0.374 176.131 175.800 -0.072 0.000 1.132 75 F CA 0.184 58.110 58.000 -0.123 0.000 1.404 75 F CB 0.158 39.063 39.000 -0.158 0.000 1.114 75 F HN 0.081 nan 8.300 nan 0.000 0.584 76 Q N 1.201 121.031 119.800 0.050 0.000 2.468 76 Q HA -0.233 4.106 4.340 -0.001 0.000 0.289 76 Q C -0.274 175.752 176.000 0.044 0.000 1.299 76 Q CA 1.021 56.841 55.803 0.028 0.000 0.838 76 Q CB -1.707 27.040 28.738 0.016 0.000 1.195 76 Q HN 0.706 nan 8.270 nan 0.000 0.456 77 K N -1.826 118.605 120.400 0.052 0.000 2.579 77 K HA 0.702 5.021 4.320 -0.001 0.000 0.284 77 K C -0.623 175.989 176.600 0.020 0.000 0.990 77 K CA -1.227 55.080 56.287 0.033 0.000 0.880 77 K CB 1.389 33.909 32.500 0.033 0.000 1.488 77 K HN -0.178 nan 8.250 nan 0.000 0.425 78 R N 0.635 121.139 120.500 0.006 0.000 2.500 78 R HA 0.339 4.678 4.340 -0.001 0.000 0.275 78 R C -0.292 175.997 176.300 -0.018 0.000 1.051 78 R CA -1.043 55.054 56.100 -0.004 0.000 1.088 78 R CB 0.717 31.015 30.300 -0.002 0.000 1.063 78 R HN 0.463 nan 8.270 nan 0.000 0.511 79 V N 2.373 122.270 119.914 -0.028 0.000 2.470 79 V HA 0.041 4.160 4.120 -0.001 0.000 0.276 79 V C 1.511 177.582 176.094 -0.038 0.000 1.040 79 V CA 0.524 62.795 62.300 -0.049 0.000 1.008 79 V CB 0.830 32.620 31.823 -0.055 0.000 0.990 79 V HN 0.996 nan 8.190 nan 0.000 0.477 80 T N 0.207 114.733 114.554 -0.046 0.000 3.000 80 T HA 0.251 4.600 4.350 -0.001 0.000 0.248 80 T C 0.139 174.839 174.700 0.000 0.000 1.034 80 T CA -0.008 62.085 62.100 -0.012 0.000 1.060 80 T CB 0.297 69.176 68.868 0.018 0.000 0.983 80 T HN 0.610 nan 8.240 nan 0.000 0.482 81 D N -0.275 120.098 120.400 -0.045 0.000 2.753 81 D HA 0.662 5.301 4.640 -0.001 0.000 0.224 81 D C -1.672 174.608 176.300 -0.032 0.000 1.213 81 D CA -0.520 53.487 54.000 0.012 0.000 0.833 81 D CB 2.847 43.663 40.800 0.028 0.000 1.607 81 D HN 0.080 nan 8.370 nan 0.000 0.463 82 V N 1.602 121.556 119.914 0.066 0.000 2.760 82 V HA 0.476 4.595 4.120 -0.001 0.000 0.309 82 V C -0.608 175.575 176.094 0.149 0.000 1.077 82 V CA -0.717 61.609 62.300 0.045 0.000 0.910 82 V CB 1.913 33.740 31.823 0.006 0.000 1.008 82 V HN 0.490 nan 8.190 nan 0.000 0.424 83 I N 4.972 125.603 120.570 0.101 0.000 2.321 83 I HA 0.461 4.630 4.170 -0.001 0.000 0.291 83 I C -0.539 175.619 176.117 0.069 0.000 0.998 83 I CA -0.280 61.094 61.300 0.124 0.000 1.227 83 I CB 1.410 39.469 38.000 0.098 0.000 1.368 83 I HN 0.433 nan 8.210 nan 0.000 0.466 84 I N 5.578 126.186 120.570 0.062 0.000 2.315 84 I HA 0.126 4.295 4.170 -0.001 0.000 0.291 84 I C 1.414 177.548 176.117 0.028 0.000 1.006 84 I CA -0.140 61.166 61.300 0.011 0.000 1.265 84 I CB 1.691 39.677 38.000 -0.022 0.000 1.387 84 I HN 0.660 nan 8.210 nan 0.000 0.475 85 T N 1.646 116.215 114.554 0.025 0.000 3.067 85 T HA 0.070 4.419 4.350 -0.001 0.000 0.257 85 T C 0.467 175.285 174.700 0.197 0.000 1.105 85 T CA 0.608 62.767 62.100 0.099 0.000 1.104 85 T CB -0.151 68.785 68.868 0.113 0.000 0.925 85 T HN 0.742 nan 8.240 nan 0.000 0.498 86 H N -2.388 116.663 119.070 -0.032 0.000 2.917 86 H HA 0.597 5.153 4.556 0.000 0.000 0.299 86 H C -0.098 175.188 175.328 -0.070 0.000 1.418 86 H CA -0.427 55.584 56.048 -0.061 0.000 1.138 86 H CB 1.094 30.806 29.762 -0.084 0.000 1.830 86 H HN 0.005 nan 8.280 nan 0.000 0.514 87 A N 0.085 122.890 122.820 -0.024 0.000 2.307 87 A HA 0.089 4.409 4.320 -0.001 0.000 0.218 87 A C 0.392 177.938 177.584 -0.064 0.000 1.228 87 A CA -0.223 51.764 52.037 -0.084 0.000 0.857 87 A CB -1.169 17.818 19.000 -0.022 0.000 0.897 87 A HN 0.653 nan 8.150 nan 0.000 0.495 88 H N -1.329 117.677 119.070 -0.107 0.000 3.016 88 H HA 0.142 4.697 4.556 -0.002 0.000 0.345 88 H C 1.788 177.012 175.328 -0.174 0.000 1.066 88 H CA -0.154 55.858 56.048 -0.060 0.000 1.390 88 H CB 0.890 30.684 29.762 0.054 0.000 1.344 88 H HN 0.375 nan 8.280 nan 0.000 0.605 89 A N 3.200 126.053 122.820 0.056 0.000 1.940 89 A HA -0.277 4.042 4.320 -0.001 0.000 0.221 89 A C 1.739 179.300 177.584 -0.038 0.000 1.190 89 A CA 2.264 54.289 52.037 -0.020 0.000 0.647 89 A CB -0.239 18.852 19.000 0.151 0.000 0.821 89 A HN 0.784 nan 8.150 nan 0.000 0.457 90 D N -1.676 118.738 120.400 0.024 0.000 2.355 90 D HA 0.003 4.642 4.640 -0.001 0.000 0.218 90 D C 1.922 178.114 176.300 -0.180 0.000 1.004 90 D CA 0.372 54.385 54.000 0.022 0.000 0.880 90 D CB -0.043 40.811 40.800 0.090 0.000 0.911 90 D HN 0.296 nan 8.370 nan 0.000 0.528 91 R N 0.060 120.418 120.500 -0.237 0.000 2.167 91 R HA 0.147 4.487 4.340 -0.001 0.000 0.201 91 R C 1.875 178.034 176.300 -0.235 0.000 1.024 91 R CA -0.056 55.869 56.100 -0.293 0.000 1.053 91 R CB -0.434 29.590 30.300 -0.460 0.000 0.987 91 R HN 0.134 nan 8.270 nan 0.000 0.493 92 I N 1.010 121.407 120.570 -0.290 0.000 3.428 92 I HA 0.052 4.222 4.170 -0.001 0.000 0.286 92 I C 1.715 177.657 176.117 -0.291 0.000 1.287 92 I CA 0.492 61.592 61.300 -0.334 0.000 1.396 92 I CB -0.213 37.449 38.000 -0.564 0.000 1.062 92 I HN 0.145 nan 8.210 nan 0.000 0.471 93 G N 0.042 108.727 108.800 -0.192 0.000 2.448 93 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.219 93 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.219 93 G C 1.523 176.453 174.900 0.051 0.000 1.127 93 G CA 0.528 45.610 45.100 -0.030 0.000 0.766 93 G HN 0.516 nan 8.290 nan 0.000 0.552 94 G N 0.127 108.933 108.800 0.010 0.000 3.284 94 G HA2 0.204 4.164 3.960 -0.001 0.000 0.236 94 G HA3 0.204 4.164 3.960 -0.001 0.000 0.236 94 G C 1.301 176.212 174.900 0.018 0.000 1.158 94 G CA 0.065 45.179 45.100 0.024 0.000 0.774 94 G HN 0.300 nan 8.290 nan 0.000 0.545 95 I N 0.842 121.424 120.570 0.020 0.000 2.264 95 I HA -0.104 4.065 4.170 -0.001 0.000 0.248 95 I C 2.516 178.656 176.117 0.038 0.000 1.111 95 I CA 1.556 62.869 61.300 0.021 0.000 1.382 95 I CB -0.030 37.988 38.000 0.030 0.000 1.060 95 I HN 0.187 nan 8.210 nan 0.000 0.418 96 K N -0.531 119.907 120.400 0.064 0.000 2.032 96 K HA -0.208 4.111 4.320 -0.001 0.000 0.209 96 K C 1.993 178.609 176.600 0.026 0.000 1.048 96 K CA 2.217 58.534 56.287 0.049 0.000 0.927 96 K CB -0.331 32.202 32.500 0.056 0.000 0.712 96 K HN 0.376 nan 8.250 nan 0.000 0.441 97 T N 1.836 116.404 114.554 0.024 0.000 2.708 97 T HA -0.111 4.238 4.350 -0.001 0.000 0.266 97 T C 1.761 176.461 174.700 -0.000 0.000 1.037 97 T CA 1.486 63.592 62.100 0.010 0.000 1.146 97 T CB -0.163 68.710 68.868 0.009 0.000 0.865 97 T HN 0.163 nan 8.240 nan 0.000 0.435 98 L N 0.495 121.715 121.223 -0.004 0.000 2.012 98 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 98 L C 2.816 179.678 176.870 -0.014 0.000 1.073 98 L CA 1.267 56.098 54.840 -0.015 0.000 0.748 98 L CB -0.599 41.447 42.059 -0.022 0.000 0.891 98 L HN 0.129 nan 8.230 nan 0.000 0.431 99 K N 0.646 121.041 120.400 -0.007 0.000 2.057 99 K HA -0.182 4.137 4.320 -0.001 0.000 0.206 99 K C 1.931 178.528 176.600 -0.004 0.000 1.050 99 K CA 1.731 58.014 56.287 -0.007 0.000 0.935 99 K CB -0.249 32.251 32.500 0.001 0.000 0.715 99 K HN 0.583 nan 8.250 nan 0.000 0.439 100 E N 0.560 120.760 120.200 0.000 0.000 2.274 100 E HA -0.130 4.219 4.350 -0.001 0.000 0.194 100 E C 1.554 178.152 176.600 -0.003 0.000 0.996 100 E CA 0.683 57.083 56.400 0.000 0.000 0.840 100 E CB -0.100 29.602 29.700 0.003 0.000 0.772 100 E HN 0.178 nan 8.360 nan 0.000 0.491 101 R N 0.178 120.675 120.500 -0.005 0.000 2.310 101 R HA 0.114 4.453 4.340 -0.001 0.000 0.202 101 R C 0.843 177.138 176.300 -0.008 0.000 0.933 101 R CA 0.460 56.556 56.100 -0.007 0.000 1.054 101 R CB 0.412 30.706 30.300 -0.010 0.000 0.985 101 R HN 0.360 nan 8.270 nan 0.000 0.489 102 G N 1.858 110.653 108.800 -0.009 0.000 2.198 102 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.257 102 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.257 102 G C 0.023 174.916 174.900 -0.013 0.000 1.042 102 G CA -0.190 44.904 45.100 -0.010 0.000 0.791 102 G HN 0.243 nan 8.290 nan 0.000 0.502 103 I N 0.512 121.070 120.570 -0.020 0.000 2.325 103 I HA 0.236 4.405 4.170 -0.001 0.000 0.291 103 I C 0.815 176.903 176.117 -0.048 0.000 1.019 103 I CA -0.528 60.756 61.300 -0.026 0.000 1.302 103 I CB 1.034 39.017 38.000 -0.028 0.000 1.401 103 I HN -0.015 nan 8.210 nan 0.000 0.485 104 K N 5.627 125.991 120.400 -0.060 0.000 2.383 104 K HA 0.400 4.719 4.320 -0.001 0.000 0.286 104 K C -0.089 176.367 176.600 -0.241 0.000 1.051 104 K CA -0.225 55.960 56.287 -0.171 0.000 0.974 104 K CB 0.782 33.174 32.500 -0.180 0.000 0.968 104 K HN 0.692 nan 8.250 nan 0.000 0.475 105 A N 5.180 127.854 122.820 -0.244 0.000 2.412 105 A HA 0.207 4.526 4.320 -0.001 0.000 0.334 105 A C -0.725 176.751 177.584 -0.180 0.000 1.419 105 A CA -0.792 51.156 52.037 -0.147 0.000 0.930 105 A CB 0.104 19.061 19.000 -0.072 0.000 1.149 105 A HN 0.673 nan 8.150 nan 0.000 0.515 106 H N 1.554 120.646 119.070 0.037 0.000 2.582 106 H HA 0.566 5.118 4.556 -0.007 0.000 0.345 106 H C 0.410 175.758 175.328 0.033 0.000 1.104 106 H CA 0.842 56.920 56.048 0.049 0.000 1.390 106 H CB 1.530 31.345 29.762 0.089 0.000 1.461 106 H HN 0.803 nan 8.280 nan 0.000 0.551 107 S N 0.740 116.528 115.700 0.146 0.000 2.611 107 S HA 0.246 4.715 4.470 -0.001 0.000 0.268 107 S C -0.178 174.454 174.600 0.053 0.000 1.156 107 S CA -0.875 57.371 58.200 0.077 0.000 0.817 107 S CB 1.203 64.421 63.200 0.030 0.000 1.122 107 S HN 0.690 nan 8.310 nan 0.000 0.466 108 T N -0.730 113.831 114.554 0.012 0.000 2.813 108 T HA 0.610 4.959 4.350 -0.001 0.000 0.297 108 T C 1.698 176.373 174.700 -0.043 0.000 1.036 108 T CA -0.167 61.913 62.100 -0.033 0.000 1.044 108 T CB 0.391 69.191 68.868 -0.114 0.000 0.993 108 T HN 1.473 nan 8.240 nan 0.000 0.535 109 A N 0.883 123.670 122.820 -0.055 0.000 1.933 109 A HA 0.001 4.320 4.320 -0.001 0.000 0.218 109 A C 2.153 179.698 177.584 -0.065 0.000 1.175 109 A CA 1.529 53.536 52.037 -0.049 0.000 0.628 109 A CB -0.998 17.973 19.000 -0.048 0.000 0.814 109 A HN 0.822 nan 8.150 nan 0.000 0.444 110 L N -0.265 120.890 121.223 -0.112 0.000 2.017 110 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 110 L C 2.460 179.281 176.870 -0.081 0.000 1.073 110 L CA 2.796 57.565 54.840 -0.119 0.000 0.745 110 L CB -1.127 40.807 42.059 -0.209 0.000 0.894 110 L HN 0.362 nan 8.230 nan 0.000 0.432 111 T N -0.109 114.399 114.554 -0.077 0.000 2.720 111 T HA -0.175 4.174 4.350 -0.001 0.000 0.268 111 T C 1.887 176.575 174.700 -0.020 0.000 1.037 111 T CA 1.411 63.487 62.100 -0.039 0.000 1.144 111 T CB -0.519 68.333 68.868 -0.026 0.000 0.864 111 T HN 0.535 nan 8.240 nan 0.000 0.444 112 A N 2.005 124.814 122.820 -0.018 0.000 1.930 112 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 112 A C 2.245 179.834 177.584 0.008 0.000 1.175 112 A CA 1.779 53.815 52.037 -0.002 0.000 0.627 112 A CB -0.516 18.482 19.000 -0.002 0.000 0.815 112 A HN 0.767 nan 8.150 nan 0.000 0.443 113 E N 0.073 120.271 120.200 -0.004 0.000 2.152 113 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 113 E C 1.835 178.447 176.600 0.020 0.000 0.983 113 E CA 0.958 57.361 56.400 0.004 0.000 0.818 113 E CB -0.431 29.264 29.700 -0.008 0.000 0.758 113 E HN 0.581 nan 8.360 nan 0.000 0.467 114 L N 1.031 122.263 121.223 0.016 0.000 2.056 114 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 114 L C 2.847 179.765 176.870 0.079 0.000 1.078 114 L CA 1.022 55.885 54.840 0.039 0.000 0.749 114 L CB -0.540 41.532 42.059 0.022 0.000 0.901 114 L HN 0.242 nan 8.230 nan 0.000 0.433 115 A N 0.392 123.255 122.820 0.073 0.000 1.865 115 A HA -0.292 4.027 4.320 -0.001 0.000 0.217 115 A C 2.408 180.102 177.584 0.184 0.000 1.191 115 A CA 2.250 54.370 52.037 0.138 0.000 0.623 115 A CB -0.526 18.521 19.000 0.080 0.000 0.826 115 A HN 0.344 nan 8.150 nan 0.000 0.444 116 K N -0.171 120.291 120.400 0.103 0.000 2.026 116 K HA -0.211 4.108 4.320 -0.001 0.000 0.208 116 K C 2.185 178.823 176.600 0.063 0.000 1.048 116 K CA 1.876 58.208 56.287 0.074 0.000 0.929 116 K CB -0.228 32.297 32.500 0.043 0.000 0.713 116 K HN 0.421 nan 8.250 nan 0.000 0.439 117 K N 0.638 121.075 120.400 0.061 0.000 2.113 117 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 117 K C 0.861 177.496 176.600 0.060 0.000 1.047 117 K CA 2.141 58.459 56.287 0.051 0.000 0.928 117 K CB -0.071 32.459 32.500 0.049 0.000 0.716 117 K HN 0.287 nan 8.250 nan 0.000 0.446 118 N N -1.143 117.621 118.700 0.107 0.000 2.314 118 N HA 0.108 4.848 4.740 -0.001 0.000 0.200 118 N C 0.162 175.667 175.510 -0.009 0.000 1.135 118 N CA 0.343 53.466 53.050 0.120 0.000 0.835 118 N CB 1.078 39.716 38.487 0.252 0.000 0.989 118 N HN 0.407 nan 8.380 nan 0.000 0.478 119 G N -0.069 108.709 108.800 -0.037 0.000 2.141 119 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.242 119 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.242 119 G C -0.414 174.317 174.900 -0.282 0.000 0.982 119 G CA -0.271 44.730 45.100 -0.165 0.000 0.662 119 G HN 0.311 nan 8.290 nan 0.000 0.527 120 Y N 0.858 121.168 120.300 0.017 0.000 2.335 120 Y HA 0.533 5.082 4.550 -0.002 0.000 0.323 120 Y C 1.162 177.067 175.900 0.008 0.000 1.224 120 Y CA -0.692 57.416 58.100 0.015 0.000 1.241 120 Y CB 0.669 39.140 38.460 0.018 0.000 1.235 120 Y HN 0.220 nan 8.280 nan 0.000 0.492 121 E N 1.204 121.508 120.200 0.172 0.000 2.418 121 E HA -0.012 4.338 4.350 -0.001 0.000 0.261 121 E C -0.818 175.838 176.600 0.094 0.000 1.070 121 E CA 0.010 56.469 56.400 0.099 0.000 0.931 121 E CB 0.415 30.159 29.700 0.072 0.000 0.954 121 E HN 0.517 nan 8.360 nan 0.000 0.439 122 E N 3.231 123.463 120.200 0.052 0.000 2.200 122 E HA 0.166 4.515 4.350 -0.001 0.000 0.283 122 E C -2.039 174.568 176.600 0.012 0.000 1.015 122 E CA -2.024 54.398 56.400 0.036 0.000 0.819 122 E CB 0.997 30.711 29.700 0.024 0.000 1.081 122 E HN 0.299 nan 8.360 nan 0.000 0.397 123 P HA 0.014 nan 4.420 nan 0.000 0.286 123 P C 0.566 177.855 177.300 -0.018 0.000 1.293 123 P CA -0.121 62.969 63.100 -0.017 0.000 0.770 123 P CB 0.884 32.576 31.700 -0.014 0.000 1.206 124 L N -1.594 119.610 121.223 -0.032 0.000 2.313 124 L HA 0.092 4.431 4.340 -0.001 0.000 0.214 124 L C 1.703 178.576 176.870 0.004 0.000 1.119 124 L CA 1.122 55.947 54.840 -0.026 0.000 0.809 124 L CB -1.159 40.866 42.059 -0.057 0.000 0.933 124 L HN 0.702 nan 8.230 nan 0.000 0.449 125 G N 1.008 109.817 108.800 0.015 0.000 2.249 125 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.273 125 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.273 125 G C 0.476 175.392 174.900 0.027 0.000 1.036 125 G CA 0.681 45.789 45.100 0.013 0.000 0.824 125 G HN 0.591 nan 8.290 nan 0.000 0.504 126 D N -0.709 119.728 120.400 0.062 0.000 2.333 126 D HA 0.052 4.692 4.640 -0.001 0.000 0.208 126 D C 1.388 177.735 176.300 0.078 0.000 0.984 126 D CA 0.109 54.158 54.000 0.081 0.000 0.873 126 D CB -0.063 40.819 40.800 0.137 0.000 0.935 126 D HN 0.510 nan 8.370 nan 0.000 0.521 127 L N 1.265 122.536 121.223 0.079 0.000 2.349 127 L HA 0.192 4.531 4.340 -0.001 0.000 0.275 127 L C 0.903 177.798 176.870 0.041 0.000 1.115 127 L CA -0.536 54.346 54.840 0.071 0.000 0.820 127 L CB 1.008 43.119 42.059 0.085 0.000 1.135 127 L HN -0.111 nan 8.230 nan 0.000 0.445 128 Q N 1.164 120.995 119.800 0.053 0.000 2.386 128 Q HA 0.302 4.642 4.340 -0.001 0.000 0.172 128 Q C 1.189 177.236 176.000 0.078 0.000 1.009 128 Q CA -0.433 55.397 55.803 0.044 0.000 1.039 128 Q CB 0.200 28.967 28.738 0.047 0.000 1.544 128 Q HN 0.577 nan 8.270 nan 0.000 0.515 129 T N -0.114 114.501 114.554 0.103 0.000 2.777 129 T HA 0.014 4.364 4.350 -0.001 0.000 0.266 129 T C 0.587 175.458 174.700 0.285 0.000 1.040 129 T CA 0.859 63.073 62.100 0.190 0.000 1.141 129 T CB 0.110 69.094 68.868 0.194 0.000 0.868 129 T HN 0.179 nan 8.240 nan 0.000 0.444 130 V N 1.823 121.868 119.914 0.219 0.000 2.443 130 V HA 0.437 4.556 4.120 -0.001 0.000 0.293 130 V C -0.498 175.673 176.094 0.129 0.000 1.021 130 V CA -0.711 61.714 62.300 0.208 0.000 0.848 130 V CB 1.859 33.757 31.823 0.125 0.000 0.998 130 V HN 0.165 nan 8.190 nan 0.000 0.424 131 T N 4.479 119.111 114.554 0.131 0.000 2.824 131 T HA 0.444 4.793 4.350 -0.001 0.000 0.282 131 T C -0.454 174.289 174.700 0.071 0.000 0.993 131 T CA -0.612 61.536 62.100 0.080 0.000 0.967 131 T CB 1.117 70.026 68.868 0.068 0.000 0.960 131 T HN 0.544 nan 8.240 nan 0.000 0.441 132 N N 3.443 122.161 118.700 0.031 0.000 2.446 132 N HA 0.484 5.224 4.740 -0.001 0.000 0.265 132 N C -1.021 174.450 175.510 -0.065 0.000 0.975 132 N CA -0.353 52.703 53.050 0.010 0.000 0.928 132 N CB 1.657 40.154 38.487 0.017 0.000 1.160 132 N HN 0.460 nan 8.380 nan 0.000 0.495 133 L N 1.362 122.515 121.223 -0.117 0.000 2.330 133 L HA 0.561 4.900 4.340 -0.001 0.000 0.271 133 L C 0.109 176.756 176.870 -0.372 0.000 1.013 133 L CA -0.737 53.910 54.840 -0.321 0.000 0.816 133 L CB 2.026 43.834 42.059 -0.419 0.000 1.287 133 L HN 0.234 nan 8.230 nan 0.000 0.435 134 K N 1.719 121.794 120.400 -0.542 0.000 2.471 134 K HA 0.562 4.881 4.320 -0.001 0.000 0.252 134 K C -1.850 174.424 176.600 -0.543 0.000 0.938 134 K CA -0.442 55.611 56.287 -0.389 0.000 0.796 134 K CB 1.389 33.776 32.500 -0.189 0.000 1.161 134 K HN 0.292 nan 8.250 nan 0.000 0.425 135 F N 3.378 123.321 119.950 -0.012 0.000 2.434 135 F HA 0.374 4.903 4.527 0.003 0.000 0.355 135 F C 1.043 176.841 175.800 -0.003 0.000 1.115 135 F CA 0.077 58.073 58.000 -0.006 0.000 1.010 135 F CB 1.517 40.512 39.000 -0.008 0.000 1.234 135 F HN 0.908 nan 8.300 nan 0.000 0.439 136 G N 3.248 112.126 108.800 0.130 0.000 2.596 136 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.304 136 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.304 136 G C 0.968 175.896 174.900 0.047 0.000 1.189 136 G CA 0.641 45.787 45.100 0.077 0.000 0.986 136 G HN 0.636 nan 8.290 nan 0.000 0.548 137 N N 0.278 119.007 118.700 0.048 0.000 2.280 137 N HA 0.170 4.910 4.740 -0.001 0.000 0.192 137 N C 0.978 176.508 175.510 0.032 0.000 1.109 137 N CA 0.099 53.164 53.050 0.025 0.000 0.855 137 N CB -0.037 38.459 38.487 0.015 0.000 0.974 137 N HN 0.491 nan 8.380 nan 0.000 0.482 138 M N 2.191 121.840 119.600 0.082 0.000 2.143 138 M HA 0.161 4.640 4.480 -0.001 0.000 0.348 138 M C -0.845 175.514 176.300 0.099 0.000 1.375 138 M CA 0.076 55.444 55.300 0.113 0.000 1.124 138 M CB 0.488 33.190 32.600 0.170 0.000 1.669 138 M HN -0.226 nan 8.290 nan 0.000 0.469 139 K N 3.966 124.388 120.400 0.037 0.000 2.172 139 K HA 0.640 4.960 4.320 -0.001 0.000 0.276 139 K C -1.317 175.313 176.600 0.049 0.000 1.013 139 K CA -0.694 55.598 56.287 0.008 0.000 0.913 139 K CB 1.349 33.831 32.500 -0.031 0.000 1.055 139 K HN 0.538 nan 8.250 nan 0.000 0.461 140 V N 2.387 122.342 119.914 0.068 0.000 2.686 140 V HA 0.244 4.363 4.120 -0.001 0.000 0.306 140 V C -0.751 175.413 176.094 0.117 0.000 1.065 140 V CA -0.844 61.528 62.300 0.120 0.000 0.894 140 V CB 1.776 33.743 31.823 0.241 0.000 1.004 140 V HN 0.790 nan 8.190 nan 0.000 0.424 141 E N 2.642 122.951 120.200 0.181 0.000 2.187 141 E HA 0.642 4.992 4.350 -0.001 0.000 0.268 141 E C -0.527 176.226 176.600 0.257 0.000 0.896 141 E CA -0.466 56.071 56.400 0.228 0.000 0.766 141 E CB 1.854 31.755 29.700 0.336 0.000 1.142 141 E HN 0.842 nan 8.360 nan 0.000 0.408 142 T N 1.327 116.016 114.554 0.226 0.000 2.859 142 T HA 0.584 4.933 4.350 -0.001 0.000 0.281 142 T C -0.774 174.138 174.700 0.353 0.000 1.005 142 T CA -0.717 61.534 62.100 0.252 0.000 1.025 142 T CB 0.875 69.850 68.868 0.178 0.000 0.977 142 T HN 0.334 nan 8.240 nan 0.000 0.458 143 F N 3.443 123.497 119.950 0.174 0.000 2.573 143 F HA 0.505 5.030 4.527 -0.003 0.000 0.316 143 F C -1.854 174.039 175.800 0.156 0.000 1.148 143 F CA -2.253 55.840 58.000 0.155 0.000 0.940 143 F CB 1.594 40.696 39.000 0.171 0.000 1.214 143 F HN 0.785 nan 8.300 nan 0.000 0.448 144 Y N 9.549 129.663 120.300 -0.310 0.000 2.477 144 Y HA 0.459 5.008 4.550 -0.002 0.000 0.349 144 Y C -1.925 173.404 175.900 -0.952 0.000 0.977 144 Y CA -2.720 55.106 58.100 -0.456 0.000 1.214 144 Y CB 1.067 39.392 38.460 -0.225 0.000 1.124 144 Y HN 0.443 nan 8.280 nan 0.000 0.521 145 P HA 0.269 nan 4.420 nan 0.000 0.255 145 P C 0.150 176.894 177.300 -0.927 0.000 1.248 145 P CA 1.059 63.407 63.100 -1.253 0.000 0.807 145 P CB 0.615 31.863 31.700 -0.754 0.000 1.150 146 G N 0.316 108.243 108.800 -1.455 0.000 2.408 146 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.682 146 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.682 146 G C -1.311 173.188 174.900 -0.669 0.000 1.303 146 G CA -1.010 43.517 45.100 -0.955 0.000 0.966 146 G HN 0.096 nan 8.290 nan 0.000 0.560 147 K N -0.005 120.181 120.400 -0.357 0.000 2.258 147 K HA 0.580 4.899 4.320 -0.001 0.000 0.264 147 K C 1.044 177.482 176.600 -0.270 0.000 1.007 147 K CA 0.370 56.468 56.287 -0.316 0.000 0.941 147 K CB 1.365 33.550 32.500 -0.524 0.000 0.966 147 K HN 1.166 nan 8.250 nan 0.000 0.480 148 G N 0.183 108.766 108.800 -0.361 0.000 3.504 148 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.157 148 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.157 148 G C 0.637 174.858 174.900 -1.133 0.000 1.245 148 G CA -0.061 44.584 45.100 -0.758 0.000 1.410 148 G HN 0.742 nan 8.290 nan 0.000 0.731 149 H N 1.351 119.370 119.070 -1.753 0.000 2.352 149 H HA 0.127 4.682 4.556 -0.002 0.000 0.299 149 H C 1.291 176.306 175.328 -0.522 0.000 1.097 149 H CA 2.703 58.012 56.048 -1.232 0.000 1.311 149 H CB -0.066 29.200 29.762 -0.826 0.000 1.377 149 H HN 0.601 nan 8.280 nan 0.000 0.504 150 T N -2.922 111.302 114.554 -0.551 0.000 2.838 150 T HA 0.159 4.508 4.350 -0.001 0.000 0.292 150 T C 0.952 175.561 174.700 -0.153 0.000 1.113 150 T CA -0.338 61.561 62.100 -0.335 0.000 1.008 150 T CB 1.639 70.233 68.868 -0.456 0.000 1.259 150 T HN 0.476 nan 8.240 nan 0.000 0.520 151 E N 0.641 120.812 120.200 -0.049 0.000 2.204 151 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 151 E C 0.739 177.284 176.600 -0.092 0.000 0.989 151 E CA 1.578 57.847 56.400 -0.218 0.000 0.824 151 E CB -0.240 29.343 29.700 -0.195 0.000 0.756 151 E HN 0.786 nan 8.360 nan 0.000 0.477 152 D N 1.428 121.788 120.400 -0.066 0.000 2.407 152 D HA -0.093 4.547 4.640 -0.001 0.000 0.208 152 D C 0.156 176.497 176.300 0.067 0.000 1.083 152 D CA -0.374 53.597 54.000 -0.047 0.000 0.844 152 D CB -0.850 39.898 40.800 -0.086 0.000 0.967 152 D HN 0.303 nan 8.370 nan 0.000 0.506 153 N N 1.842 120.546 118.700 0.007 0.000 2.357 153 N HA 0.022 4.761 4.740 -0.001 0.000 0.257 153 N C 0.479 176.037 175.510 0.079 0.000 1.250 153 N CA -0.044 52.992 53.050 -0.024 0.000 0.862 153 N CB 0.770 39.124 38.487 -0.221 0.000 1.066 153 N HN 0.314 nan 8.380 nan 0.000 0.468 154 I N -1.416 119.209 120.570 0.091 0.000 2.910 154 I HA 0.653 4.822 4.170 -0.001 0.000 0.310 154 I C -0.010 176.156 176.117 0.081 0.000 1.043 154 I CA -1.345 60.014 61.300 0.098 0.000 1.053 154 I CB 1.826 39.909 38.000 0.138 0.000 1.242 154 I HN 0.417 nan 8.210 nan 0.000 0.452 155 V N 2.183 122.167 119.914 0.116 0.000 2.994 155 V HA 0.803 4.922 4.120 -0.001 0.000 0.318 155 V C -0.456 175.765 176.094 0.211 0.000 1.085 155 V CA -0.664 61.734 62.300 0.162 0.000 0.998 155 V CB 1.677 33.623 31.823 0.205 0.000 1.063 155 V HN 0.667 nan 8.190 nan 0.000 0.447 156 V N 2.232 122.255 119.914 0.182 0.000 2.588 156 V HA 0.499 4.618 4.120 -0.001 0.000 0.304 156 V C -0.959 175.256 176.094 0.201 0.000 1.042 156 V CA -0.358 62.053 62.300 0.185 0.000 0.877 156 V CB 1.857 33.753 31.823 0.122 0.000 0.996 156 V HN 1.074 nan 8.190 nan 0.000 0.425 157 W N 5.814 127.075 121.300 -0.064 0.000 2.702 157 W HA 0.614 5.273 4.660 -0.000 0.000 0.331 157 W C -2.140 174.335 176.519 -0.075 0.000 1.049 157 W CA -0.955 56.262 57.345 -0.213 0.000 1.230 157 W CB 1.993 31.171 29.460 -0.471 0.000 1.408 157 W HN 0.385 nan 8.180 nan 0.000 0.492 158 L N 8.872 129.763 121.223 -0.554 0.000 2.335 158 L HA 0.273 4.612 4.340 -0.001 0.000 0.268 158 L C -1.190 175.170 176.870 -0.849 0.000 1.037 158 L CA -2.726 51.848 54.840 -0.443 0.000 0.895 158 L CB 0.647 42.606 42.059 -0.167 0.000 1.266 158 L HN 0.283 nan 8.230 nan 0.000 0.439 159 P HA -0.155 nan 4.420 nan 0.000 0.223 159 P C 0.834 177.908 177.300 -0.377 0.000 1.151 159 P CA 0.994 63.767 63.100 -0.544 0.000 0.787 159 P CB 0.516 32.193 31.700 -0.038 0.000 0.788 160 Q N -1.674 117.878 119.800 -0.414 0.000 2.369 160 Q HA -0.078 4.261 4.340 -0.001 0.000 0.206 160 Q C 0.876 176.454 176.000 -0.705 0.000 0.963 160 Q CA 1.098 56.568 55.803 -0.554 0.000 0.894 160 Q CB -0.226 28.084 28.738 -0.714 0.000 0.965 160 Q HN 0.428 nan 8.270 nan 0.000 0.475 161 Y N -1.466 118.661 120.300 -0.289 0.000 2.471 161 Y HA 0.215 4.763 4.550 -0.003 0.000 0.249 161 Y C -0.076 175.619 175.900 -0.341 0.000 1.116 161 Y CA -0.767 57.175 58.100 -0.264 0.000 1.240 161 Y CB 0.500 38.817 38.460 -0.238 0.000 1.251 161 Y HN -0.058 nan 8.280 nan 0.000 0.527 162 N N 1.239 119.650 118.700 -0.481 0.000 2.714 162 N HA -0.213 4.526 4.740 -0.001 0.000 0.252 162 N C -0.988 174.211 175.510 -0.518 0.000 1.014 162 N CA 0.839 53.453 53.050 -0.727 0.000 0.735 162 N CB -1.528 36.914 38.487 -0.075 0.000 0.924 162 N HN 0.400 nan 8.380 nan 0.000 0.540 163 I N 0.353 120.567 120.570 -0.594 0.000 2.354 163 I HA 0.273 4.443 4.170 -0.001 0.000 0.292 163 I C 0.181 176.201 176.117 -0.161 0.000 0.989 163 I CA -0.940 60.210 61.300 -0.250 0.000 1.188 163 I CB 1.304 39.199 38.000 -0.177 0.000 1.342 163 I HN -0.001 nan 8.210 nan 0.000 0.457 164 L N 8.288 129.572 121.223 0.102 0.000 2.296 164 L HA 0.472 4.811 4.340 -0.001 0.000 0.286 164 L C -0.570 176.357 176.870 0.094 0.000 1.023 164 L CA -0.353 54.610 54.840 0.205 0.000 0.812 164 L CB 1.596 43.811 42.059 0.260 0.000 1.223 164 L HN 0.285 nan 8.230 nan 0.000 0.421 165 V N 6.139 126.101 119.914 0.081 0.000 2.334 165 V HA 0.316 4.436 4.120 -0.001 0.000 0.267 165 V C 1.234 177.371 176.094 0.072 0.000 1.040 165 V CA 0.249 62.576 62.300 0.046 0.000 0.866 165 V CB 0.542 32.379 31.823 0.024 0.000 1.019 165 V HN 0.983 nan 8.190 nan 0.000 0.468 166 G N 3.278 112.118 108.800 0.067 0.000 2.511 166 G HA2 0.358 4.317 3.960 -0.001 0.000 0.217 166 G HA3 0.358 4.317 3.960 -0.001 0.000 0.217 166 G C 0.917 175.850 174.900 0.054 0.000 1.133 166 G CA 0.565 45.713 45.100 0.081 0.000 0.792 166 G HN 1.269 nan 8.290 nan 0.000 0.539 170 V N 2.593 122.642 119.914 0.226 0.000 2.409 170 V HA 0.544 4.664 4.120 -0.001 0.000 0.291 170 V C -0.348 175.851 176.094 0.174 0.000 1.020 170 V CA -0.809 61.611 62.300 0.199 0.000 0.848 170 V CB 1.570 33.481 31.823 0.146 0.000 0.990 170 V HN -0.030 nan 8.190 nan 0.000 0.430 171 K N 2.658 123.155 120.400 0.162 0.000 2.143 171 K HA 0.491 4.810 4.320 -0.001 0.000 0.272 171 K C 0.425 177.162 176.600 0.228 0.000 1.001 171 K CA -0.213 56.174 56.287 0.166 0.000 0.915 171 K CB 1.774 34.318 32.500 0.075 0.000 1.047 171 K HN 0.830 nan 8.250 nan 0.000 0.458 172 S N 0.459 116.277 115.700 0.197 0.000 2.614 172 S HA 0.063 4.533 4.470 -0.001 0.000 0.265 172 S C 1.121 175.797 174.600 0.127 0.000 1.303 172 S CA -0.197 58.092 58.200 0.148 0.000 1.000 172 S CB 0.649 63.913 63.200 0.107 0.000 0.935 172 S HN 0.500 nan 8.310 nan 0.000 0.551 173 T N 2.091 116.609 114.554 -0.060 0.000 2.685 173 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 173 T C 2.113 176.716 174.700 -0.162 0.000 1.034 173 T CA 2.108 64.025 62.100 -0.306 0.000 1.149 173 T CB -0.914 67.838 68.868 -0.193 0.000 0.860 173 T HN 0.930 nan 8.240 nan 0.000 0.449 174 S N 1.367 117.056 115.700 -0.018 0.000 2.447 174 S HA 0.268 4.738 4.470 -0.001 0.000 0.233 174 S C 1.120 175.769 174.600 0.081 0.000 1.006 174 S CA 0.247 58.462 58.200 0.026 0.000 0.957 174 S CB -0.339 62.884 63.200 0.038 0.000 0.773 174 S HN 0.553 nan 8.310 nan 0.000 0.507 175 A N 1.718 124.629 122.820 0.151 0.000 2.404 175 A HA 0.490 4.809 4.320 -0.001 0.000 0.273 175 A C 0.843 178.559 177.584 0.219 0.000 1.144 175 A CA -0.591 51.548 52.037 0.171 0.000 0.806 175 A CB 0.301 19.401 19.000 0.167 0.000 1.080 175 A HN 0.194 nan 8.150 nan 0.000 0.509 176 K N 1.479 121.947 120.400 0.115 0.000 2.358 176 K HA 0.171 4.490 4.320 -0.001 0.000 0.200 176 K C -0.625 175.989 176.600 0.023 0.000 1.030 176 K CA 0.530 56.871 56.287 0.091 0.000 1.097 176 K CB 0.125 32.663 32.500 0.064 0.000 0.862 176 K HN 0.966 nan 8.250 nan 0.000 0.534 177 D N -2.655 117.747 120.400 0.004 0.000 2.692 177 D HA 0.157 4.796 4.640 -0.001 0.000 0.303 177 D C 0.490 176.767 176.300 -0.038 0.000 1.278 177 D CA -0.788 53.192 54.000 -0.033 0.000 0.852 177 D CB 0.317 41.113 40.800 -0.007 0.000 1.375 177 D HN -0.205 nan 8.370 nan 0.000 0.453 178 L N 0.198 121.393 121.223 -0.047 0.000 2.552 178 L HA 0.355 4.695 4.340 -0.001 0.000 0.227 178 L C 1.558 178.517 176.870 0.148 0.000 1.146 178 L CA 0.805 55.639 54.840 -0.010 0.000 0.858 178 L CB -1.156 40.856 42.059 -0.079 0.000 0.969 178 L HN 0.842 nan 8.230 nan 0.000 0.451 179 G N 0.772 109.635 108.800 0.105 0.000 2.512 179 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.254 179 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.254 179 G C -0.020 174.970 174.900 0.149 0.000 1.199 179 G CA 0.046 45.220 45.100 0.123 0.000 0.941 179 G HN 0.361 nan 8.290 nan 0.000 0.569 180 N N 0.977 119.785 118.700 0.179 0.000 2.406 180 N HA 0.292 5.031 4.740 -0.001 0.000 0.265 180 N C 1.274 176.885 175.510 0.170 0.000 1.203 180 N CA 0.774 53.914 53.050 0.149 0.000 0.945 180 N CB 0.933 39.500 38.487 0.134 0.000 1.165 180 N HN 1.503 nan 8.380 nan 0.000 0.485 181 V N 1.739 121.726 119.914 0.123 0.000 3.444 181 V HA 0.403 4.522 4.120 -0.001 0.000 0.308 181 V C 1.603 177.708 176.094 0.019 0.000 1.371 181 V CA 0.470 62.834 62.300 0.107 0.000 1.141 181 V CB -0.533 31.370 31.823 0.132 0.000 1.037 181 V HN 0.513 nan 8.190 nan 0.000 0.433 182 A N 0.818 123.646 122.820 0.013 0.000 1.940 182 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 182 A C 1.678 179.235 177.584 -0.045 0.000 1.176 182 A CA 2.113 54.144 52.037 -0.010 0.000 0.631 182 A CB -0.374 18.632 19.000 0.010 0.000 0.814 182 A HN 0.594 nan 8.150 nan 0.000 0.446 183 D N -0.835 119.541 120.400 -0.039 0.000 2.402 183 D HA 0.433 5.073 4.640 -0.001 0.000 0.216 183 D C 0.441 176.634 176.300 -0.178 0.000 1.128 183 D CA 0.590 54.549 54.000 -0.068 0.000 0.833 183 D CB 0.293 41.133 40.800 0.066 0.000 0.971 183 D HN 0.423 nan 8.370 nan 0.000 0.503 184 A N 0.145 122.840 122.820 -0.208 0.000 2.252 184 A HA 0.556 4.875 4.320 -0.001 0.000 0.305 184 A C -1.039 176.358 177.584 -0.313 0.000 1.097 184 A CA -0.380 51.558 52.037 -0.166 0.000 0.849 184 A CB 0.633 19.653 19.000 0.034 0.000 1.142 184 A HN 0.072 nan 8.150 nan 0.000 0.499 185 Y N 0.919 121.219 120.300 0.000 0.000 2.749 185 Y HA 0.318 4.867 4.550 -0.002 0.000 0.343 185 Y C 1.128 177.130 175.900 0.170 0.000 1.015 185 Y CA -0.544 57.583 58.100 0.046 0.000 1.270 185 Y CB 1.365 39.816 38.460 -0.015 0.000 1.097 185 Y HN 0.468 nan 8.280 nan 0.000 0.571 186 V N -1.470 118.591 119.914 0.245 0.000 3.041 186 V HA -0.107 4.013 4.120 -0.001 0.000 0.260 186 V C 1.419 177.630 176.094 0.195 0.000 1.105 186 V CA 1.867 64.337 62.300 0.282 0.000 1.125 186 V CB -0.008 31.910 31.823 0.158 0.000 0.730 186 V HN 0.590 nan 8.190 nan 0.000 0.479 187 N N 0.602 119.399 118.700 0.161 0.000 2.424 187 N HA 0.016 4.756 4.740 -0.001 0.000 0.178 187 N C 1.571 177.155 175.510 0.122 0.000 1.060 187 N CA 0.839 53.959 53.050 0.115 0.000 0.901 187 N CB 0.084 38.623 38.487 0.086 0.000 0.979 187 N HN 0.628 nan 8.380 nan 0.000 0.451 188 E N -1.572 118.729 120.200 0.168 0.000 2.340 188 E HA 0.049 4.399 4.350 -0.001 0.000 0.198 188 E C 1.002 177.700 176.600 0.163 0.000 0.961 188 E CA -0.117 56.355 56.400 0.119 0.000 0.905 188 E CB -0.181 29.559 29.700 0.066 0.000 0.884 188 E HN 0.297 nan 8.360 nan 0.000 0.491 189 W N 1.735 123.046 121.300 0.018 0.000 2.338 189 W HA -0.143 4.516 4.660 -0.001 0.000 0.304 189 W C 1.808 178.316 176.519 -0.019 0.000 1.212 189 W CA 1.658 59.004 57.345 0.001 0.000 1.264 189 W CB -0.568 28.908 29.460 0.026 0.000 1.142 189 W HN 0.015 nan 8.180 nan 0.000 0.512 190 S N -0.372 115.454 115.700 0.211 0.000 2.368 190 S HA -0.167 4.302 4.470 -0.001 0.000 0.224 190 S C 1.770 176.415 174.600 0.075 0.000 1.029 190 S CA 2.060 60.309 58.200 0.081 0.000 0.988 190 S CB -0.705 62.506 63.200 0.019 0.000 0.838 190 S HN 0.225 nan 8.310 nan 0.000 0.462 191 T N 2.191 116.783 114.554 0.063 0.000 2.746 191 T HA -0.068 4.281 4.350 -0.001 0.000 0.267 191 T C 2.138 176.842 174.700 0.007 0.000 1.039 191 T CA 1.488 63.603 62.100 0.024 0.000 1.142 191 T CB -0.394 68.478 68.868 0.008 0.000 0.866 191 T HN 0.340 nan 8.240 nan 0.000 0.444 192 S N 1.158 116.863 115.700 0.008 0.000 2.368 192 S HA -0.036 4.433 4.470 -0.001 0.000 0.225 192 S C 2.036 176.643 174.600 0.011 0.000 1.030 192 S CA 0.748 58.912 58.200 -0.059 0.000 0.999 192 S CB -0.336 62.785 63.200 -0.131 0.000 0.844 192 S HN 0.320 nan 8.310 nan 0.000 0.459 193 I N 1.998 122.632 120.570 0.108 0.000 2.226 193 I HA -0.116 4.054 4.170 -0.001 0.000 0.245 193 I C 2.465 178.624 176.117 0.071 0.000 1.100 193 I CA 1.323 62.693 61.300 0.116 0.000 1.374 193 I CB -1.214 36.867 38.000 0.136 0.000 1.057 193 I HN 0.295 nan 8.210 nan 0.000 0.413 194 E N 0.831 121.059 120.200 0.047 0.000 2.118 194 E HA -0.210 4.139 4.350 -0.001 0.000 0.195 194 E C 1.829 178.441 176.600 0.019 0.000 0.992 194 E CA 0.948 57.363 56.400 0.025 0.000 0.804 194 E CB -0.396 29.312 29.700 0.013 0.000 0.741 194 E HN 0.516 nan 8.360 nan 0.000 0.458 195 N N 0.502 119.218 118.700 0.027 0.000 2.166 195 N HA -0.111 4.628 4.740 -0.001 0.000 0.186 195 N C 2.035 177.614 175.510 0.116 0.000 1.019 195 N CA 0.708 53.794 53.050 0.060 0.000 0.856 195 N CB -0.381 38.139 38.487 0.055 0.000 0.993 195 N HN 0.014 nan 8.380 nan 0.000 0.426 196 V N 1.587 121.588 119.914 0.145 0.000 2.261 196 V HA -0.165 3.954 4.120 -0.001 0.000 0.246 196 V C 2.402 178.515 176.094 0.031 0.000 1.047 196 V CA 1.196 63.601 62.300 0.175 0.000 1.015 196 V CB -0.599 31.357 31.823 0.221 0.000 0.642 196 V HN 0.212 nan 8.190 nan 0.000 0.446 197 L N -0.536 120.707 121.223 0.034 0.000 2.079 197 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 197 L C 2.562 179.394 176.870 -0.063 0.000 1.081 197 L CA 1.761 56.604 54.840 0.005 0.000 0.752 197 L CB -0.538 41.532 42.059 0.020 0.000 0.896 197 L HN 0.309 nan 8.230 nan 0.000 0.433 198 K N -0.642 119.704 120.400 -0.091 0.000 2.103 198 K HA -0.137 4.183 4.320 -0.001 0.000 0.204 198 K C 2.261 178.706 176.600 -0.259 0.000 1.052 198 K CA 0.835 57.043 56.287 -0.132 0.000 0.945 198 K CB -0.066 32.374 32.500 -0.100 0.000 0.722 198 K HN 0.136 nan 8.250 nan 0.000 0.443 199 R N -0.010 120.226 120.500 -0.441 0.000 2.090 199 R HA -0.059 4.280 4.340 -0.001 0.000 0.228 199 R C -0.069 175.677 176.300 -0.924 0.000 1.110 199 R CA 1.109 56.708 56.100 -0.836 0.000 0.973 199 R CB 0.279 29.710 30.300 -1.448 0.000 0.869 199 R HN 0.073 nan 8.270 nan 0.000 0.440 200 Y N 0.188 120.246 120.300 -0.403 0.000 2.805 200 Y HA 0.365 4.915 4.550 -0.000 0.000 0.339 200 Y C 0.327 176.081 175.900 -0.243 0.000 1.012 200 Y CA -1.011 56.768 58.100 -0.535 0.000 1.262 200 Y CB 1.163 39.066 38.460 -0.927 0.000 1.100 200 Y HN -0.169 nan 8.280 nan 0.000 0.559 201 R N 0.688 121.165 120.500 -0.039 0.000 2.240 201 R HA 0.017 4.356 4.340 -0.001 0.000 0.203 201 R C -0.085 176.253 176.300 0.064 0.000 1.011 201 R CA 0.208 56.311 56.100 0.005 0.000 1.007 201 R CB 0.136 30.427 30.300 -0.016 0.000 0.911 201 R HN 0.406 nan 8.270 nan 0.000 0.468 202 N N 0.809 119.584 118.700 0.124 0.000 2.623 202 N HA 0.240 4.979 4.740 -0.001 0.000 0.256 202 N C -1.413 174.264 175.510 0.278 0.000 1.045 202 N CA -0.244 52.903 53.050 0.162 0.000 0.863 202 N CB 0.525 39.099 38.487 0.145 0.000 1.182 202 N HN -0.088 nan 8.380 nan 0.000 0.523 203 I N 2.559 123.268 120.570 0.231 0.000 2.362 203 I HA 0.308 4.478 4.170 -0.001 0.000 0.289 203 I C 0.754 176.967 176.117 0.161 0.000 0.994 203 I CA -0.780 60.690 61.300 0.283 0.000 1.158 203 I CB 1.624 39.776 38.000 0.254 0.000 1.315 203 I HN 0.407 nan 8.210 nan 0.000 0.451 204 N N 4.237 123.008 118.700 0.118 0.000 2.251 204 N HA 0.130 4.869 4.740 -0.001 0.000 0.181 204 N C 0.213 175.745 175.510 0.036 0.000 1.019 204 N CA 0.556 53.638 53.050 0.053 0.000 0.862 204 N CB 0.368 38.866 38.487 0.018 0.000 0.992 204 N HN 0.700 nan 8.380 nan 0.000 0.429 205 A N -0.048 122.793 122.820 0.036 0.000 2.520 205 A HA 0.611 4.930 4.320 -0.001 0.000 0.298 205 A C -1.258 176.355 177.584 0.048 0.000 1.051 205 A CA -0.528 51.521 52.037 0.021 0.000 0.690 205 A CB 1.553 20.540 19.000 -0.023 0.000 1.281 205 A HN -0.136 nan 8.150 nan 0.000 0.402 206 V N 2.111 122.056 119.914 0.051 0.000 2.448 206 V HA 0.456 4.575 4.120 -0.001 0.000 0.295 206 V C -0.316 175.799 176.094 0.036 0.000 1.025 206 V CA -0.608 61.730 62.300 0.065 0.000 0.859 206 V CB 1.605 33.480 31.823 0.086 0.000 0.988 206 V HN 0.669 nan 8.190 nan 0.000 0.431 207 V N 8.082 128.010 119.914 0.024 0.000 2.348 207 V HA 0.343 4.463 4.120 -0.001 0.000 0.270 207 V C -1.828 174.272 176.094 0.009 0.000 1.037 207 V CA -1.475 60.824 62.300 -0.002 0.000 0.872 207 V CB 1.343 33.145 31.823 -0.035 0.000 1.002 207 V HN 0.730 nan 8.190 nan 0.000 0.464 208 P HA 0.197 nan 4.420 nan 0.000 0.276 208 P C 1.026 178.318 177.300 -0.013 0.000 1.261 208 P CA -0.135 62.989 63.100 0.039 0.000 0.800 208 P CB 1.219 32.964 31.700 0.076 0.000 1.066 209 G N -0.578 108.222 108.800 -0.001 0.000 2.422 209 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.218 209 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.218 209 G C 0.470 175.163 174.900 -0.344 0.000 1.146 209 G CA 0.763 45.794 45.100 -0.115 0.000 0.769 209 G HN 0.610 nan 8.290 nan 0.000 0.547 210 H N -0.977 118.099 119.070 0.010 0.000 2.771 210 H HA 0.508 5.064 4.556 0.000 0.000 0.361 210 H C 0.519 175.878 175.328 0.053 0.000 1.108 210 H CA -0.046 56.028 56.048 0.043 0.000 1.201 210 H CB 1.770 31.580 29.762 0.080 0.000 1.681 210 H HN 0.538 nan 8.280 nan 0.000 0.534 211 G N 2.143 111.029 108.800 0.143 0.000 2.526 211 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.250 211 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.250 211 G C -0.848 174.088 174.900 0.059 0.000 1.289 211 G CA -0.938 44.226 45.100 0.106 0.000 0.947 211 G HN 0.481 nan 8.290 nan 0.000 0.517 212 E N -0.385 119.843 120.200 0.047 0.000 2.373 212 E HA 0.402 4.751 4.350 -0.001 0.000 0.267 212 E C 0.953 177.564 176.600 0.018 0.000 1.032 212 E CA -0.424 55.992 56.400 0.026 0.000 0.889 212 E CB 1.426 31.136 29.700 0.017 0.000 0.984 212 E HN 0.607 nan 8.360 nan 0.000 0.425 213 V N 2.358 122.276 119.914 0.006 0.000 2.694 213 V HA 0.236 4.356 4.120 -0.001 0.000 0.306 213 V C 1.043 177.139 176.094 0.004 0.000 1.054 213 V CA 1.100 63.400 62.300 -0.000 0.000 1.161 213 V CB 0.724 32.537 31.823 -0.017 0.000 0.916 213 V HN 0.830 nan 8.190 nan 0.000 0.490 214 G N 3.441 112.249 108.800 0.013 0.000 3.195 214 G HA2 0.711 4.670 3.960 -0.001 0.000 0.217 214 G HA3 0.711 4.670 3.960 -0.001 0.000 0.217 214 G C -1.118 173.797 174.900 0.025 0.000 1.166 214 G CA 0.109 45.218 45.100 0.015 0.000 0.812 214 G HN 0.735 nan 8.290 nan 0.000 0.617 215 D N -1.705 118.716 120.400 0.035 0.000 2.846 215 D HA 0.243 4.882 4.640 -0.001 0.000 0.273 215 D C 1.191 177.530 176.300 0.065 0.000 1.145 215 D CA -0.665 53.365 54.000 0.050 0.000 1.091 215 D CB 0.720 41.544 40.800 0.041 0.000 1.364 215 D HN 0.410 nan 8.370 nan 0.000 0.613 216 K N -0.406 120.038 120.400 0.074 0.000 2.228 216 K HA -0.142 4.177 4.320 -0.001 0.000 0.205 216 K C 1.825 178.467 176.600 0.069 0.000 1.045 216 K CA 1.720 58.053 56.287 0.078 0.000 0.931 216 K CB -0.929 31.614 32.500 0.073 0.000 0.727 216 K HN 0.522 nan 8.250 nan 0.000 0.458 217 G N 1.407 110.241 108.800 0.056 0.000 2.485 217 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.221 217 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.221 217 G C 1.428 176.376 174.900 0.079 0.000 1.115 217 G CA 0.693 45.824 45.100 0.052 0.000 0.751 217 G HN 0.253 nan 8.290 nan 0.000 0.567 218 L N -0.332 120.942 121.223 0.085 0.000 2.141 218 L HA 0.032 4.371 4.340 -0.001 0.000 0.209 218 L C 2.827 179.780 176.870 0.138 0.000 1.094 218 L CA 0.394 55.310 54.840 0.127 0.000 0.763 218 L CB -0.359 41.766 42.059 0.110 0.000 0.908 218 L HN 0.221 nan 8.230 nan 0.000 0.437 219 L N -0.487 120.800 121.223 0.106 0.000 2.056 219 L HA -0.202 4.137 4.340 -0.001 0.000 0.207 219 L C 2.477 179.385 176.870 0.064 0.000 1.078 219 L CA 1.081 55.976 54.840 0.091 0.000 0.749 219 L CB -0.469 41.646 42.059 0.092 0.000 0.901 219 L HN 0.236 nan 8.230 nan 0.000 0.433 220 L N -1.030 120.234 121.223 0.069 0.000 2.093 220 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 220 L C 2.705 179.615 176.870 0.068 0.000 1.085 220 L CA 1.090 55.962 54.840 0.052 0.000 0.755 220 L CB -0.863 41.226 42.059 0.050 0.000 0.904 220 L HN 0.318 nan 8.230 nan 0.000 0.435 221 H N 0.416 119.480 119.070 -0.011 0.000 2.353 221 H HA -0.145 4.410 4.556 -0.002 0.000 0.300 221 H C 2.154 177.448 175.328 -0.057 0.000 1.090 221 H CA 2.137 58.170 56.048 -0.025 0.000 1.327 221 H CB -0.191 29.566 29.762 -0.009 0.000 1.383 221 H HN 0.113 nan 8.280 nan 0.000 0.508 222 T N 1.128 115.597 114.554 -0.143 0.000 2.746 222 T HA -0.101 4.248 4.350 -0.001 0.000 0.267 222 T C 2.334 176.848 174.700 -0.310 0.000 1.039 222 T CA 1.361 63.289 62.100 -0.287 0.000 1.142 222 T CB -0.352 68.440 68.868 -0.128 0.000 0.866 222 T HN 0.235 nan 8.240 nan 0.000 0.444 223 L N 0.876 121.999 121.223 -0.168 0.000 2.042 223 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 223 L C 2.562 179.341 176.870 -0.152 0.000 1.076 223 L CA 1.558 56.312 54.840 -0.143 0.000 0.749 223 L CB -0.574 41.448 42.059 -0.061 0.000 0.893 223 L HN 0.237 nan 8.230 nan 0.000 0.432 224 D N 0.090 120.413 120.400 -0.129 0.000 2.144 224 D HA -0.156 4.484 4.640 -0.001 0.000 0.200 224 D C 2.301 178.501 176.300 -0.167 0.000 0.978 224 D CA 0.932 54.868 54.000 -0.107 0.000 0.833 224 D CB 0.019 40.796 40.800 -0.039 0.000 0.961 224 D HN 0.188 nan 8.370 nan 0.000 0.470 225 L N -0.121 120.934 121.223 -0.280 0.000 2.191 225 L HA -0.102 4.237 4.340 -0.001 0.000 0.212 225 L C 2.087 178.789 176.870 -0.280 0.000 1.103 225 L CA 0.492 55.150 54.840 -0.303 0.000 0.769 225 L CB -0.233 41.565 42.059 -0.435 0.000 0.908 225 L HN 0.184 nan 8.230 nan 0.000 0.438 226 L N -0.981 120.057 121.223 -0.308 0.000 2.554 226 L HA -0.019 4.320 4.340 -0.001 0.000 0.226 226 L C 1.297 178.080 176.870 -0.146 0.000 1.137 226 L CA 0.276 54.955 54.840 -0.268 0.000 0.863 226 L CB -0.270 41.598 42.059 -0.319 0.000 0.985 226 L HN 0.120 nan 8.230 nan 0.000 0.451 227 K N 0.000 120.329 120.400 -0.118 0.000 2.780 227 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 227 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 227 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543