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 1c7d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY RGGVLSPADK DATA SEQUENCE TNVKAAWGKV GAHAGEYGAE ALERMFLSFP TTKTYFPHFD LSHGSAQVKG DATA SEQUENCE HGKKVADALT NAVAHVDDMP NALSALSDLH AHKLRVDPVN FKLLSHCLLV DATA SEQUENCE TLAAHLPAEF TPAVHASLDK FLASVSTVLT SKYR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 L N 2.851 124.089 121.223 0.026 0.000 2.261 2 L HA 0.305 4.644 4.340 -0.001 0.000 0.289 2 L C 0.766 177.653 176.870 0.029 0.000 1.059 2 L CA -0.464 54.401 54.840 0.042 0.000 0.816 2 L CB 1.261 43.362 42.059 0.070 0.000 1.191 2 L HN 0.289 nan 8.230 nan 0.000 0.431 3 S N 3.575 119.289 115.700 0.024 0.000 2.596 3 S HA 0.240 4.710 4.470 -0.001 0.000 0.260 3 S C -1.768 172.838 174.600 0.011 0.000 1.336 3 S CA -0.971 57.238 58.200 0.015 0.000 0.993 3 S CB 0.748 63.954 63.200 0.011 0.000 0.923 3 S HN 0.402 nan 8.310 nan 0.000 0.567 4 P HA 0.102 nan 4.420 nan 0.000 0.221 4 P C 1.367 178.665 177.300 -0.003 0.000 1.150 4 P CA 1.433 64.533 63.100 0.001 0.000 0.800 4 P CB -0.269 31.431 31.700 -0.001 0.000 0.787 5 A N 0.025 122.844 122.820 -0.001 0.000 1.930 5 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 5 A C 1.993 179.575 177.584 -0.003 0.000 1.175 5 A CA 1.651 53.686 52.037 -0.004 0.000 0.627 5 A CB -1.285 17.713 19.000 -0.004 0.000 0.815 5 A HN 0.055 nan 8.150 nan 0.000 0.443 6 D N 0.164 120.566 120.400 0.004 0.000 2.104 6 D HA -0.152 4.488 4.640 -0.001 0.000 0.194 6 D C 1.881 178.175 176.300 -0.011 0.000 0.994 6 D CA 1.525 55.530 54.000 0.009 0.000 0.830 6 D CB -0.244 40.574 40.800 0.031 0.000 0.959 6 D HN 0.502 nan 8.370 nan 0.000 0.452 7 K N -0.022 120.370 120.400 -0.013 0.000 2.097 7 K HA -0.058 4.261 4.320 -0.001 0.000 0.206 7 K C 2.196 178.765 176.600 -0.052 0.000 1.049 7 K CA 1.091 57.353 56.287 -0.041 0.000 0.933 7 K CB -0.135 32.352 32.500 -0.022 0.000 0.717 7 K HN 0.026 nan 8.250 nan 0.000 0.442 8 T N 1.396 115.933 114.554 -0.029 0.000 2.746 8 T HA -0.089 4.260 4.350 -0.001 0.000 0.267 8 T C 1.544 176.232 174.700 -0.020 0.000 1.039 8 T CA 1.242 63.329 62.100 -0.022 0.000 1.142 8 T CB -0.235 68.626 68.868 -0.012 0.000 0.866 8 T HN 0.188 nan 8.240 nan 0.000 0.444 9 N N 0.905 119.594 118.700 -0.018 0.000 2.149 9 N HA -0.065 4.674 4.740 -0.001 0.000 0.188 9 N C 1.901 177.402 175.510 -0.015 0.000 1.019 9 N CA 0.744 53.789 53.050 -0.008 0.000 0.857 9 N CB -0.627 37.858 38.487 -0.004 0.000 0.997 9 N HN 0.228 nan 8.380 nan 0.000 0.426 10 V N 1.130 121.000 119.914 -0.074 0.000 2.323 10 V HA -0.149 3.970 4.120 -0.001 0.000 0.244 10 V C 2.148 178.190 176.094 -0.087 0.000 1.041 10 V CA 1.350 63.555 62.300 -0.158 0.000 1.025 10 V CB -0.368 31.182 31.823 -0.454 0.000 0.656 10 V HN 0.228 nan 8.190 nan 0.000 0.451 11 K N 0.400 120.752 120.400 -0.081 0.000 2.063 11 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 11 K C 2.272 178.899 176.600 0.046 0.000 1.048 11 K CA 1.660 57.940 56.287 -0.012 0.000 0.928 11 K CB -0.456 32.027 32.500 -0.028 0.000 0.713 11 K HN 0.488 nan 8.250 nan 0.000 0.442 12 A N 1.102 123.940 122.820 0.031 0.000 1.873 12 A HA -0.089 4.230 4.320 -0.001 0.000 0.215 12 A C 2.349 179.976 177.584 0.073 0.000 1.186 12 A CA 1.801 53.864 52.037 0.043 0.000 0.616 12 A CB -0.823 18.195 19.000 0.030 0.000 0.823 12 A HN 0.335 nan 8.150 nan 0.000 0.442 13 A N -1.639 121.239 122.820 0.097 0.000 1.877 13 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 13 A C 2.166 179.859 177.584 0.181 0.000 1.186 13 A CA 1.346 53.468 52.037 0.142 0.000 0.620 13 A CB -0.891 18.216 19.000 0.177 0.000 0.822 13 A HN 0.826 nan 8.150 nan 0.000 0.443 14 W N 0.613 121.905 121.300 -0.014 0.000 2.436 14 W HA -0.091 4.568 4.660 -0.002 0.000 0.284 14 W C 2.102 178.622 176.519 0.003 0.000 1.225 14 W CA 1.161 58.503 57.345 -0.005 0.000 1.271 14 W CB -0.234 29.190 29.460 -0.060 0.000 1.114 14 W HN 0.415 nan 8.180 nan 0.000 0.559 15 G N 0.854 109.717 108.800 0.106 0.000 2.422 15 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 15 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 15 G C 1.561 176.435 174.900 -0.044 0.000 1.146 15 G CA 0.738 45.847 45.100 0.015 0.000 0.769 15 G HN -0.006 nan 8.290 nan 0.000 0.547 16 K N 0.372 120.762 120.400 -0.015 0.000 2.097 16 K HA 0.043 4.362 4.320 -0.001 0.000 0.205 16 K C 2.662 179.228 176.600 -0.057 0.000 1.050 16 K CA 0.400 56.680 56.287 -0.012 0.000 0.938 16 K CB -0.919 31.600 32.500 0.032 0.000 0.718 16 K HN 0.252 nan 8.250 nan 0.000 0.442 17 V N 0.273 120.094 119.914 -0.154 0.000 2.252 17 V HA -0.242 3.877 4.120 -0.001 0.000 0.249 17 V C 1.821 177.717 176.094 -0.329 0.000 1.056 17 V CA 1.991 64.127 62.300 -0.272 0.000 1.022 17 V CB -1.140 30.262 31.823 -0.702 0.000 0.641 17 V HN 0.624 nan 8.190 nan 0.000 0.445 18 G N -0.120 108.462 108.800 -0.363 0.000 2.622 18 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.307 18 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.307 18 G C 1.055 175.764 174.900 -0.318 0.000 1.226 18 G CA 0.694 45.634 45.100 -0.266 0.000 0.997 18 G HN 1.281 nan 8.290 nan 0.000 0.551 19 A N -1.028 121.597 122.820 -0.326 0.000 2.206 19 A HA 0.233 4.552 4.320 -0.001 0.000 0.211 19 A C 1.633 178.896 177.584 -0.534 0.000 1.158 19 A CA 1.715 53.521 52.037 -0.385 0.000 0.761 19 A CB -0.378 18.392 19.000 -0.382 0.000 0.801 19 A HN 0.690 nan 8.150 nan 0.000 0.473 20 H N -0.744 118.035 119.070 -0.485 0.000 2.526 20 H HA 0.305 4.860 4.556 -0.001 0.000 0.274 20 H C 2.144 176.950 175.328 -0.871 0.000 0.999 20 H CA 0.517 56.117 56.048 -0.745 0.000 1.157 20 H CB -0.058 29.032 29.762 -1.120 0.000 1.407 20 H HN 0.553 nan 8.280 nan 0.000 0.568 21 A N 0.906 123.420 122.820 -0.510 0.000 1.873 21 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 21 A C 2.763 180.248 177.584 -0.165 0.000 1.193 21 A CA 1.851 53.668 52.037 -0.367 0.000 0.629 21 A CB -1.142 17.725 19.000 -0.221 0.000 0.826 21 A HN 0.466 nan 8.150 nan 0.000 0.447 22 G N -0.762 107.957 108.800 -0.134 0.000 2.446 22 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.217 22 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.217 22 G C 1.479 176.354 174.900 -0.042 0.000 1.168 22 G CA 1.378 46.444 45.100 -0.056 0.000 0.771 22 G HN 0.651 nan 8.290 nan 0.000 0.551 23 E N -0.577 119.569 120.200 -0.090 0.000 2.077 23 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 23 E C 2.232 178.891 176.600 0.098 0.000 0.989 23 E CA 0.921 57.311 56.400 -0.017 0.000 0.800 23 E CB -0.283 29.401 29.700 -0.027 0.000 0.746 23 E HN 0.465 nan 8.360 nan 0.000 0.452 24 Y N 0.068 120.294 120.300 -0.123 0.000 2.224 24 Y HA 0.010 4.559 4.550 -0.002 0.000 0.289 24 Y C 2.400 178.275 175.900 -0.041 0.000 1.146 24 Y CA 1.102 59.118 58.100 -0.140 0.000 1.182 24 Y CB -1.292 37.050 38.460 -0.198 0.000 0.983 24 Y HN 0.219 nan 8.280 nan 0.000 0.524 25 G N -0.424 108.466 108.800 0.149 0.000 2.418 25 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 25 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 25 G C 1.972 176.903 174.900 0.052 0.000 1.158 25 G CA 1.169 46.332 45.100 0.105 0.000 0.771 25 G HN 0.451 nan 8.290 nan 0.000 0.545 26 A N 0.594 123.443 122.820 0.048 0.000 1.933 26 A HA -0.011 4.308 4.320 -0.001 0.000 0.218 26 A C 2.142 179.744 177.584 0.030 0.000 1.175 26 A CA 1.983 54.040 52.037 0.033 0.000 0.628 26 A CB -0.433 18.583 19.000 0.026 0.000 0.814 26 A HN 0.486 nan 8.150 nan 0.000 0.444 27 E N -0.068 120.168 120.200 0.060 0.000 2.077 27 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 27 E C 2.122 178.726 176.600 0.007 0.000 0.989 27 E CA 0.994 57.429 56.400 0.058 0.000 0.800 27 E CB -0.246 29.510 29.700 0.094 0.000 0.746 27 E HN 0.539 nan 8.360 nan 0.000 0.452 28 A N 1.098 123.919 122.820 0.000 0.000 1.902 28 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 28 A C 2.198 179.714 177.584 -0.114 0.000 1.181 28 A CA 1.171 53.188 52.037 -0.033 0.000 0.623 28 A CB -0.653 18.350 19.000 0.005 0.000 0.818 28 A HN 0.298 nan 8.150 nan 0.000 0.443 29 L N -0.944 120.177 121.223 -0.170 0.000 2.017 29 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 29 L C 2.665 179.185 176.870 -0.584 0.000 1.073 29 L CA 1.976 56.543 54.840 -0.454 0.000 0.745 29 L CB -0.639 41.210 42.059 -0.349 0.000 0.894 29 L HN 0.602 nan 8.230 nan 0.000 0.432 30 E N 0.464 120.550 120.200 -0.190 0.000 2.097 30 E HA -0.258 4.092 4.350 -0.001 0.000 0.196 30 E C 2.346 178.936 176.600 -0.016 0.000 1.000 30 E CA 1.390 57.793 56.400 0.004 0.000 0.804 30 E CB 0.067 29.835 29.700 0.112 0.000 0.740 30 E HN 0.314 nan 8.360 nan 0.000 0.454 31 R N -0.162 120.308 120.500 -0.050 0.000 2.081 31 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 31 R C 2.576 178.864 176.300 -0.020 0.000 1.131 31 R CA 1.662 57.742 56.100 -0.033 0.000 0.960 31 R CB -0.358 29.919 30.300 -0.039 0.000 0.856 31 R HN 0.361 nan 8.270 nan 0.000 0.436 32 M N 0.116 119.690 119.600 -0.043 0.000 2.086 32 M HA -0.175 4.304 4.480 -0.001 0.000 0.261 32 M C 1.406 177.783 176.300 0.129 0.000 1.067 32 M CA 1.802 57.153 55.300 0.084 0.000 1.116 32 M CB -0.047 32.514 32.600 -0.065 0.000 1.348 32 M HN 0.016 nan 8.290 nan 0.000 0.407 33 F N 0.648 120.658 119.950 0.100 0.000 2.216 33 F HA -0.167 4.360 4.527 0.001 0.000 0.300 33 F C 2.093 177.924 175.800 0.051 0.000 1.085 33 F CA 1.166 59.214 58.000 0.081 0.000 1.326 33 F CB -1.098 37.926 39.000 0.040 0.000 1.027 33 F HN 0.180 nan 8.300 nan 0.000 0.497 34 L N -1.533 119.797 121.223 0.178 0.000 2.127 34 L HA -0.105 4.234 4.340 -0.001 0.000 0.203 34 L C 2.287 179.129 176.870 -0.046 0.000 1.080 34 L CA 1.051 55.930 54.840 0.066 0.000 0.768 34 L CB -0.642 41.436 42.059 0.032 0.000 0.924 34 L HN -0.012 nan 8.230 nan 0.000 0.444 35 S N -0.791 114.804 115.700 -0.176 0.000 2.446 35 S HA 0.086 4.555 4.470 -0.001 0.000 0.225 35 S C 0.219 174.375 174.600 -0.741 0.000 1.016 35 S CA 0.566 58.449 58.200 -0.528 0.000 0.943 35 S CB 0.117 62.821 63.200 -0.826 0.000 0.786 35 S HN 0.171 nan 8.310 nan 0.000 0.508 36 F N 0.961 120.978 119.950 0.111 0.000 2.660 36 F HA 0.399 4.925 4.527 -0.002 0.000 0.352 36 F C -2.357 173.536 175.800 0.156 0.000 1.257 36 F CA -2.542 55.529 58.000 0.119 0.000 1.200 36 F CB 1.050 40.118 39.000 0.113 0.000 1.473 36 F HN -0.072 nan 8.300 nan 0.000 0.561 37 P HA -0.145 nan 4.420 nan 0.000 0.220 37 P C 1.767 179.190 177.300 0.205 0.000 1.148 37 P CA 1.528 64.746 63.100 0.197 0.000 0.803 37 P CB -0.168 31.603 31.700 0.117 0.000 0.782 38 T N -3.296 111.384 114.554 0.211 0.000 2.929 38 T HA -0.148 4.201 4.350 -0.001 0.000 0.271 38 T C 1.645 176.483 174.700 0.230 0.000 1.085 38 T CA 1.876 64.079 62.100 0.173 0.000 1.125 38 T CB -1.813 67.147 68.868 0.154 0.000 0.874 38 T HN 0.250 nan 8.240 nan 0.000 0.494 39 T N -0.085 114.675 114.554 0.342 0.000 3.007 39 T HA 0.061 4.411 4.350 -0.001 0.000 0.270 39 T C 1.736 176.768 174.700 0.553 0.000 1.107 39 T CA 0.567 62.959 62.100 0.485 0.000 1.118 39 T CB -0.461 68.694 68.868 0.479 0.000 0.889 39 T HN 0.458 nan 8.240 nan 0.000 0.506 40 K N 1.363 121.975 120.400 0.354 0.000 2.362 40 K HA -0.046 4.273 4.320 -0.001 0.000 0.200 40 K C 2.538 179.213 176.600 0.125 0.000 1.046 40 K CA 1.472 57.859 56.287 0.168 0.000 0.952 40 K CB -0.405 32.093 32.500 -0.004 0.000 0.753 40 K HN 0.680 nan 8.250 nan 0.000 0.466 41 T N -1.846 112.737 114.554 0.049 0.000 3.007 41 T HA -0.143 4.207 4.350 -0.001 0.000 0.270 41 T C 1.438 175.968 174.700 -0.284 0.000 1.107 41 T CA 0.848 62.860 62.100 -0.146 0.000 1.118 41 T CB -0.286 68.421 68.868 -0.268 0.000 0.889 41 T HN 0.184 nan 8.240 nan 0.000 0.506 42 Y N -0.103 120.187 120.300 -0.017 0.000 2.511 42 Y HA 0.418 4.968 4.550 -0.000 0.000 0.279 42 Y C 0.539 176.126 175.900 -0.521 0.000 1.157 42 Y CA -0.753 57.184 58.100 -0.272 0.000 1.300 42 Y CB 0.072 38.308 38.460 -0.373 0.000 1.052 42 Y HN 0.255 nan 8.280 nan 0.000 0.529 43 F N 0.364 120.310 119.950 -0.006 0.000 2.761 43 F HA 0.335 4.861 4.527 -0.002 0.000 0.367 43 F C -1.754 173.992 175.800 -0.090 0.000 1.386 43 F CA -1.942 55.947 58.000 -0.186 0.000 1.177 43 F CB 0.565 39.313 39.000 -0.419 0.000 1.092 43 F HN -0.103 nan 8.300 nan 0.000 0.517 44 P HA -0.155 nan 4.420 nan 0.000 0.233 44 P C 1.016 178.421 177.300 0.176 0.000 1.167 44 P CA 1.369 64.533 63.100 0.106 0.000 0.770 44 P CB -0.151 31.576 31.700 0.045 0.000 0.837 45 H N -2.935 116.164 119.070 0.047 0.000 2.539 45 H HA 0.214 4.770 4.556 -0.002 0.000 0.269 45 H C -0.124 175.409 175.328 0.341 0.000 0.980 45 H CA -0.673 55.453 56.048 0.131 0.000 1.152 45 H CB -0.684 29.135 29.762 0.095 0.000 1.407 45 H HN -0.024 nan 8.280 nan 0.000 0.564 46 F N 2.010 121.828 119.950 -0.221 0.000 2.422 46 F HA 0.219 4.745 4.527 -0.003 0.000 0.333 46 F C 0.490 176.224 175.800 -0.110 0.000 1.095 46 F CA -1.927 55.951 58.000 -0.203 0.000 1.038 46 F CB 1.376 40.247 39.000 -0.215 0.000 1.156 46 F HN -0.013 nan 8.300 nan 0.000 0.483 47 D N 3.455 123.865 120.400 0.017 0.000 2.346 47 D HA 0.091 4.730 4.640 -0.001 0.000 0.260 47 D C 0.536 176.823 176.300 -0.023 0.000 1.252 47 D CA 0.383 54.373 54.000 -0.017 0.000 0.895 47 D CB 0.451 41.221 40.800 -0.051 0.000 1.097 47 D HN 0.488 nan 8.370 nan 0.000 0.489 48 L N 2.716 123.924 121.223 -0.024 0.000 2.653 48 L HA 0.066 4.405 4.340 -0.001 0.000 0.231 48 L C 0.928 177.804 176.870 0.011 0.000 1.153 48 L CA -0.253 54.554 54.840 -0.055 0.000 0.933 48 L CB -0.335 41.589 42.059 -0.225 0.000 1.175 48 L HN 0.291 nan 8.230 nan 0.000 0.473 49 S N -1.607 114.102 115.700 0.015 0.000 2.573 49 S HA -0.033 4.436 4.470 -0.001 0.000 0.277 49 S C 0.071 174.716 174.600 0.076 0.000 1.346 49 S CA -0.474 57.756 58.200 0.050 0.000 1.034 49 S CB 0.386 63.605 63.200 0.033 0.000 0.879 49 S HN 0.339 nan 8.310 nan 0.000 0.528 50 H N 0.931 120.019 119.070 0.031 0.000 3.070 50 H HA 0.382 4.937 4.556 -0.001 0.000 0.313 50 H C 1.545 176.888 175.328 0.025 0.000 0.997 50 H CA 1.393 57.464 56.048 0.038 0.000 1.438 50 H CB -0.383 29.397 29.762 0.031 0.000 1.455 50 H HN 1.155 nan 8.280 nan 0.000 0.575 51 G N 3.304 111.762 108.800 -0.571 0.000 2.179 51 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.260 51 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.260 51 G C 0.434 175.224 174.900 -0.183 0.000 0.977 51 G CA 0.489 45.330 45.100 -0.431 0.000 0.641 51 G HN 1.149 nan 8.290 nan 0.000 0.533 52 S N 0.071 115.696 115.700 -0.124 0.000 2.558 52 S HA 0.555 5.024 4.470 -0.001 0.000 0.288 52 S C 1.858 176.391 174.600 -0.112 0.000 1.318 52 S CA 0.625 58.767 58.200 -0.098 0.000 1.056 52 S CB 1.522 64.670 63.200 -0.087 0.000 0.853 52 S HN 1.810 nan 8.310 nan 0.000 0.505 53 A N 3.202 125.956 122.820 -0.110 0.000 1.978 53 A HA -0.139 4.180 4.320 -0.001 0.000 0.220 53 A C 2.314 179.805 177.584 -0.155 0.000 1.170 53 A CA 1.817 53.789 52.037 -0.107 0.000 0.636 53 A CB -0.889 18.058 19.000 -0.089 0.000 0.810 53 A HN 0.961 nan 8.150 nan 0.000 0.448 54 Q N -0.793 118.847 119.800 -0.267 0.000 2.079 54 Q HA -0.094 4.245 4.340 -0.001 0.000 0.200 54 Q C 2.129 177.906 176.000 -0.370 0.000 0.974 54 Q CA 1.626 57.117 55.803 -0.519 0.000 0.840 54 Q CB -0.263 27.866 28.738 -1.015 0.000 0.898 54 Q HN 0.490 nan 8.270 nan 0.000 0.430 55 V N 1.226 121.028 119.914 -0.188 0.000 2.427 55 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 55 V C 1.969 178.101 176.094 0.063 0.000 1.051 55 V CA 1.690 64.020 62.300 0.049 0.000 1.048 55 V CB -0.368 31.513 31.823 0.097 0.000 0.666 55 V HN 0.300 nan 8.190 nan 0.000 0.456 56 K N 0.239 120.634 120.400 -0.008 0.000 2.057 56 K HA -0.082 4.237 4.320 -0.001 0.000 0.206 56 K C 2.266 178.881 176.600 0.024 0.000 1.050 56 K CA 1.434 57.720 56.287 -0.001 0.000 0.935 56 K CB -0.599 31.881 32.500 -0.034 0.000 0.715 56 K HN 0.542 nan 8.250 nan 0.000 0.439 57 G N 0.593 109.405 108.800 0.019 0.000 2.402 57 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.216 57 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.216 57 G C 1.336 176.320 174.900 0.141 0.000 1.162 57 G CA 1.049 46.181 45.100 0.053 0.000 0.777 57 G HN 0.323 nan 8.290 nan 0.000 0.539 58 H N 0.795 119.923 119.070 0.097 0.000 2.389 58 H HA 0.033 4.589 4.556 -0.000 0.000 0.299 58 H C 2.682 178.107 175.328 0.162 0.000 1.081 58 H CA 1.681 57.855 56.048 0.209 0.000 1.345 58 H CB -0.560 29.444 29.762 0.403 0.000 1.393 58 H HN 0.220 nan 8.280 nan 0.000 0.520 59 G N 0.074 108.915 108.800 0.067 0.000 2.442 59 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.219 59 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.219 59 G C 1.773 176.675 174.900 0.003 0.000 1.141 59 G CA 0.997 46.096 45.100 -0.001 0.000 0.763 59 G HN 0.430 nan 8.290 nan 0.000 0.554 60 K N 0.439 120.852 120.400 0.023 0.000 2.103 60 K HA 0.060 4.379 4.320 -0.001 0.000 0.204 60 K C 2.403 179.028 176.600 0.042 0.000 1.052 60 K CA 1.078 57.383 56.287 0.030 0.000 0.945 60 K CB -0.106 32.408 32.500 0.024 0.000 0.722 60 K HN 0.210 nan 8.250 nan 0.000 0.443 61 K N -0.176 120.246 120.400 0.036 0.000 2.057 61 K HA -0.084 4.235 4.320 -0.001 0.000 0.207 61 K C 1.877 178.492 176.600 0.024 0.000 1.049 61 K CA 1.386 57.703 56.287 0.049 0.000 0.931 61 K CB -0.050 32.507 32.500 0.095 0.000 0.714 61 K HN -0.057 nan 8.250 nan 0.000 0.440 62 V N 1.191 121.069 119.914 -0.059 0.000 2.295 62 V HA -0.265 3.855 4.120 -0.001 0.000 0.246 62 V C 2.295 178.439 176.094 0.082 0.000 1.049 62 V CA 2.104 64.388 62.300 -0.026 0.000 1.024 62 V CB -0.703 31.061 31.823 -0.099 0.000 0.648 62 V HN 0.381 nan 8.190 nan 0.000 0.447 63 A N -0.178 122.722 122.820 0.134 0.000 1.933 63 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 63 A C 1.963 179.721 177.584 0.290 0.000 1.175 63 A CA 2.004 54.215 52.037 0.290 0.000 0.628 63 A CB -0.626 18.525 19.000 0.252 0.000 0.814 63 A HN 0.536 nan 8.150 nan 0.000 0.444 64 D N 0.038 120.543 120.400 0.176 0.000 2.178 64 D HA -0.023 4.616 4.640 -0.001 0.000 0.201 64 D C 2.150 178.531 176.300 0.136 0.000 0.980 64 D CA 1.381 55.477 54.000 0.159 0.000 0.842 64 D CB -0.332 40.532 40.800 0.108 0.000 0.948 64 D HN 0.436 nan 8.370 nan 0.000 0.472 65 A N 0.288 123.171 122.820 0.104 0.000 1.969 65 A HA -0.065 4.254 4.320 -0.001 0.000 0.218 65 A C 2.313 179.919 177.584 0.038 0.000 1.169 65 A CA 0.691 52.771 52.037 0.071 0.000 0.635 65 A CB -0.571 18.466 19.000 0.061 0.000 0.810 65 A HN 0.198 nan 8.150 nan 0.000 0.445 66 L N -0.866 120.370 121.223 0.022 0.000 2.072 66 L HA -0.128 4.211 4.340 -0.001 0.000 0.205 66 L C 2.767 179.494 176.870 -0.239 0.000 1.079 66 L CA 1.604 56.362 54.840 -0.137 0.000 0.752 66 L CB -0.880 41.004 42.059 -0.293 0.000 0.906 66 L HN 0.320 nan 8.230 nan 0.000 0.436 67 T N -0.378 114.189 114.554 0.022 0.000 2.665 67 T HA -0.231 4.119 4.350 -0.001 0.000 0.268 67 T C 1.739 176.488 174.700 0.083 0.000 1.035 67 T CA 1.882 64.084 62.100 0.168 0.000 1.151 67 T CB -0.386 68.720 68.868 0.397 0.000 0.862 67 T HN 0.276 nan 8.240 nan 0.000 0.438 68 N N 1.559 120.331 118.700 0.119 0.000 2.104 68 N HA -0.072 4.668 4.740 -0.001 0.000 0.190 68 N C 1.907 177.548 175.510 0.218 0.000 1.024 68 N CA 1.723 54.884 53.050 0.185 0.000 0.853 68 N CB -0.564 38.005 38.487 0.137 0.000 1.008 68 N HN 0.399 nan 8.380 nan 0.000 0.424 69 A N 0.012 122.898 122.820 0.110 0.000 1.898 69 A HA -0.041 4.278 4.320 -0.001 0.000 0.216 69 A C 2.500 180.175 177.584 0.152 0.000 1.181 69 A CA 1.580 53.699 52.037 0.137 0.000 0.620 69 A CB -0.823 18.237 19.000 0.100 0.000 0.819 69 A HN 0.168 nan 8.150 nan 0.000 0.442 70 V N -0.128 119.780 119.914 -0.010 0.000 2.407 70 V HA -0.237 3.883 4.120 -0.001 0.000 0.248 70 V C 2.999 179.033 176.094 -0.100 0.000 1.055 70 V CA 1.867 64.054 62.300 -0.188 0.000 1.049 70 V CB -1.148 30.434 31.823 -0.401 0.000 0.662 70 V HN 0.603 nan 8.190 nan 0.000 0.455 71 A N -1.347 121.427 122.820 -0.077 0.000 2.015 71 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 71 A C 1.577 178.903 177.584 -0.431 0.000 1.163 71 A CA 1.223 53.122 52.037 -0.231 0.000 0.646 71 A CB -0.424 18.423 19.000 -0.256 0.000 0.806 71 A HN 0.726 nan 8.150 nan 0.000 0.448 72 H N -1.380 117.698 119.070 0.014 0.000 2.528 72 H HA 0.213 4.768 4.556 -0.001 0.000 0.256 72 H C 1.135 176.478 175.328 0.026 0.000 1.204 72 H CA 0.039 56.097 56.048 0.017 0.000 0.955 72 H CB 0.270 30.041 29.762 0.015 0.000 1.817 72 H HN 0.208 nan 8.280 nan 0.000 0.579 73 V N 0.988 120.951 119.914 0.082 0.000 2.568 73 V HA -0.248 3.871 4.120 -0.001 0.000 0.253 73 V C 0.704 176.846 176.094 0.080 0.000 1.072 73 V CA 2.218 64.579 62.300 0.102 0.000 1.084 73 V CB -0.009 31.846 31.823 0.053 0.000 0.676 73 V HN 0.423 nan 8.190 nan 0.000 0.469 74 D N -0.934 119.503 120.400 0.061 0.000 2.339 74 D HA 0.081 4.721 4.640 -0.001 0.000 0.217 74 D C 0.605 176.934 176.300 0.048 0.000 1.050 74 D CA 0.520 54.547 54.000 0.045 0.000 0.856 74 D CB 0.189 41.007 40.800 0.030 0.000 0.922 74 D HN 0.489 nan 8.370 nan 0.000 0.518 75 D N -0.446 119.997 120.400 0.071 0.000 2.940 75 D HA 0.167 4.806 4.640 -0.001 0.000 0.366 75 D C 1.190 177.514 176.300 0.039 0.000 1.446 75 D CA -0.092 53.938 54.000 0.051 0.000 0.780 75 D CB 0.064 40.900 40.800 0.060 0.000 1.206 75 D HN -0.140 nan 8.370 nan 0.000 0.454 76 M N 0.048 119.669 119.600 0.035 0.000 2.080 76 M HA -0.040 4.440 4.480 -0.001 0.000 0.260 76 M C -0.767 175.514 176.300 -0.031 0.000 1.068 76 M CA 1.723 57.028 55.300 0.010 0.000 1.109 76 M CB -1.234 31.361 32.600 -0.008 0.000 1.342 76 M HN 0.099 nan 8.290 nan 0.000 0.405 77 P HA -0.126 nan 4.420 nan 0.000 0.216 77 P C 0.858 178.133 177.300 -0.041 0.000 1.150 77 P CA 1.379 64.450 63.100 -0.049 0.000 0.843 77 P CB -0.133 31.541 31.700 -0.043 0.000 0.787 78 N N -0.990 117.689 118.700 -0.036 0.000 2.207 78 N HA -0.036 4.703 4.740 -0.001 0.000 0.182 78 N C 1.652 177.120 175.510 -0.070 0.000 1.020 78 N CA 1.174 54.198 53.050 -0.043 0.000 0.858 78 N CB -0.818 37.647 38.487 -0.036 0.000 0.991 78 N HN -0.071 nan 8.380 nan 0.000 0.427 79 A N 0.145 122.909 122.820 -0.094 0.000 1.933 79 A HA -0.014 4.306 4.320 -0.001 0.000 0.218 79 A C 1.678 179.209 177.584 -0.089 0.000 1.175 79 A CA 0.967 52.909 52.037 -0.159 0.000 0.628 79 A CB -0.476 18.410 19.000 -0.189 0.000 0.814 79 A HN 0.308 nan 8.150 nan 0.000 0.444 80 L N -0.549 120.640 121.223 -0.056 0.000 2.685 80 L HA 0.108 4.448 4.340 -0.001 0.000 0.233 80 L C 2.158 179.014 176.870 -0.024 0.000 1.173 80 L CA 0.244 55.062 54.840 -0.036 0.000 0.961 80 L CB -0.051 41.977 42.059 -0.053 0.000 1.217 80 L HN 0.397 nan 8.230 nan 0.000 0.478 81 S N 1.203 116.887 115.700 -0.026 0.000 2.368 81 S HA -0.302 4.167 4.470 -0.001 0.000 0.226 81 S C 2.208 176.813 174.600 0.008 0.000 1.044 81 S CA 2.010 60.202 58.200 -0.013 0.000 1.062 81 S CB 0.076 63.268 63.200 -0.014 0.000 0.931 81 S HN 0.569 nan 8.310 nan 0.000 0.440 82 A N 0.821 123.652 122.820 0.017 0.000 1.933 82 A HA 0.065 4.384 4.320 -0.001 0.000 0.218 82 A C 2.213 179.834 177.584 0.062 0.000 1.175 82 A CA 1.251 53.310 52.037 0.037 0.000 0.628 82 A CB -0.609 18.413 19.000 0.036 0.000 0.814 82 A HN 0.578 nan 8.150 nan 0.000 0.444 83 L N -0.027 121.242 121.223 0.075 0.000 2.156 83 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 83 L C 2.786 179.771 176.870 0.191 0.000 1.095 83 L CA 1.347 56.282 54.840 0.157 0.000 0.770 83 L CB -0.383 41.759 42.059 0.137 0.000 0.914 83 L HN 0.458 nan 8.230 nan 0.000 0.439 84 S N -0.475 115.263 115.700 0.064 0.000 2.368 84 S HA -0.183 4.286 4.470 -0.001 0.000 0.225 84 S C 1.446 176.043 174.600 -0.005 0.000 1.030 84 S CA 1.234 59.449 58.200 0.024 0.000 0.999 84 S CB -0.349 62.830 63.200 -0.035 0.000 0.844 84 S HN 0.380 nan 8.310 nan 0.000 0.459 85 D N 1.549 121.930 120.400 -0.031 0.000 2.092 85 D HA -0.058 4.581 4.640 -0.001 0.000 0.193 85 D C 1.906 178.125 176.300 -0.134 0.000 0.994 85 D CA 0.715 54.641 54.000 -0.124 0.000 0.828 85 D CB -0.576 40.254 40.800 0.049 0.000 0.963 85 D HN 0.252 nan 8.370 nan 0.000 0.450 86 L N 0.075 121.299 121.223 0.001 0.000 2.042 86 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 86 L C 1.872 178.682 176.870 -0.101 0.000 1.076 86 L CA 1.956 56.779 54.840 -0.028 0.000 0.749 86 L CB -0.423 41.626 42.059 -0.016 0.000 0.893 86 L HN 0.099 nan 8.230 nan 0.000 0.432 87 H N -1.229 117.837 119.070 -0.006 0.000 2.436 87 H HA 0.186 4.742 4.556 -0.001 0.000 0.294 87 H C 2.119 177.349 175.328 -0.162 0.000 1.048 87 H CA 1.074 57.156 56.048 0.056 0.000 1.353 87 H CB -0.109 29.817 29.762 0.274 0.000 1.414 87 H HN 0.484 nan 8.280 nan 0.000 0.536 88 A N 0.179 122.875 122.820 -0.207 0.000 1.898 88 A HA -0.123 4.196 4.320 -0.001 0.000 0.214 88 A C 1.410 178.712 177.584 -0.470 0.000 1.183 88 A CA 1.381 53.028 52.037 -0.650 0.000 0.622 88 A CB -0.139 18.555 19.000 -0.509 0.000 0.824 88 A HN 0.414 nan 8.150 nan 0.000 0.444 89 H N -1.199 117.779 119.070 -0.154 0.000 2.582 89 H HA 0.247 4.802 4.556 -0.002 0.000 0.269 89 H C 1.490 176.750 175.328 -0.114 0.000 0.962 89 H CA 0.995 56.969 56.048 -0.122 0.000 1.230 89 H CB 0.325 30.044 29.762 -0.072 0.000 1.445 89 H HN 0.474 nan 8.280 nan 0.000 0.528 90 K N -0.133 120.253 120.400 -0.024 0.000 2.354 90 K HA 0.219 4.538 4.320 -0.001 0.000 0.210 90 K C 2.012 178.555 176.600 -0.096 0.000 1.184 90 K CA 0.009 56.265 56.287 -0.052 0.000 0.880 90 K CB 0.496 32.966 32.500 -0.049 0.000 1.328 90 K HN -0.010 nan 8.250 nan 0.000 0.466 91 L N 0.787 121.926 121.223 -0.139 0.000 2.072 91 L HA 0.029 4.368 4.340 -0.001 0.000 0.205 91 L C 0.293 177.125 176.870 -0.062 0.000 1.079 91 L CA 0.608 55.363 54.840 -0.140 0.000 0.752 91 L CB -0.273 41.635 42.059 -0.253 0.000 0.906 91 L HN 0.192 nan 8.230 nan 0.000 0.436 92 R N -0.590 119.859 120.500 -0.085 0.000 3.336 92 R HA -0.128 4.212 4.340 -0.001 0.000 0.260 92 R C -0.686 175.676 176.300 0.105 0.000 1.032 92 R CA -0.049 55.996 56.100 -0.091 0.000 0.693 92 R CB -2.232 28.023 30.300 -0.074 0.000 1.134 92 R HN 0.047 nan 8.270 nan 0.000 0.433 93 V N 1.210 121.210 119.914 0.142 0.000 2.521 93 V HA -0.012 4.107 4.120 -0.001 0.000 0.286 93 V C 1.196 177.440 176.094 0.251 0.000 1.034 93 V CA -0.110 62.157 62.300 -0.055 0.000 1.045 93 V CB 1.070 32.686 31.823 -0.344 0.000 0.974 93 V HN 0.250 nan 8.190 nan 0.000 0.480 94 D N 6.994 127.527 120.400 0.221 0.000 2.493 94 D HA 0.024 4.664 4.640 -0.001 0.000 0.240 94 D C -1.555 174.872 176.300 0.211 0.000 1.142 94 D CA -1.137 53.019 54.000 0.261 0.000 0.872 94 D CB 1.834 42.772 40.800 0.231 0.000 1.173 94 D HN 0.276 nan 8.370 nan 0.000 0.467 95 P HA -0.157 nan 4.420 nan 0.000 0.220 95 P C 1.444 178.847 177.300 0.172 0.000 1.144 95 P CA 0.326 63.522 63.100 0.159 0.000 0.800 95 P CB 0.240 31.867 31.700 -0.121 0.000 0.772 96 V N -0.088 119.874 119.914 0.081 0.000 2.594 96 V HA -0.196 3.923 4.120 -0.001 0.000 0.253 96 V C 1.772 177.861 176.094 -0.008 0.000 1.069 96 V CA 1.823 64.138 62.300 0.026 0.000 1.082 96 V CB -0.955 30.876 31.823 0.013 0.000 0.680 96 V HN 0.156 nan 8.190 nan 0.000 0.469 97 N N -0.395 118.281 118.700 -0.040 0.000 2.396 97 N HA -0.073 4.667 4.740 -0.001 0.000 0.180 97 N C 1.597 176.969 175.510 -0.230 0.000 1.028 97 N CA 1.323 54.276 53.050 -0.163 0.000 0.893 97 N CB -0.218 38.114 38.487 -0.258 0.000 0.967 97 N HN 0.541 nan 8.380 nan 0.000 0.440 98 F N 1.925 121.806 119.950 -0.115 0.000 2.216 98 F HA -0.051 4.475 4.527 -0.001 0.000 0.300 98 F C 2.252 177.988 175.800 -0.107 0.000 1.085 98 F CA 0.957 58.884 58.000 -0.122 0.000 1.326 98 F CB -0.061 38.838 39.000 -0.170 0.000 1.027 98 F HN -0.071 nan 8.300 nan 0.000 0.497 99 K N 0.236 120.662 120.400 0.043 0.000 2.148 99 K HA -0.096 4.223 4.320 -0.001 0.000 0.204 99 K C 1.921 178.483 176.600 -0.064 0.000 1.050 99 K CA 1.093 57.370 56.287 -0.017 0.000 0.942 99 K CB -0.280 32.189 32.500 -0.053 0.000 0.724 99 K HN 0.301 nan 8.250 nan 0.000 0.446 100 L N 0.277 121.402 121.223 -0.164 0.000 2.072 100 L HA -0.114 4.226 4.340 -0.001 0.000 0.205 100 L C 2.317 179.154 176.870 -0.055 0.000 1.079 100 L CA 0.393 55.045 54.840 -0.312 0.000 0.752 100 L CB -0.388 41.351 42.059 -0.534 0.000 0.906 100 L HN 0.133 nan 8.230 nan 0.000 0.436 101 L N -0.437 120.764 121.223 -0.037 0.000 2.056 101 L HA -0.137 4.203 4.340 -0.001 0.000 0.207 101 L C 2.587 179.485 176.870 0.047 0.000 1.078 101 L CA 1.661 56.504 54.840 0.005 0.000 0.749 101 L CB -0.506 41.534 42.059 -0.032 0.000 0.901 101 L HN 0.061 nan 8.230 nan 0.000 0.433 102 S N -1.326 114.407 115.700 0.057 0.000 2.370 102 S HA -0.280 4.189 4.470 -0.001 0.000 0.226 102 S C 1.956 176.633 174.600 0.128 0.000 1.033 102 S CA 1.494 59.743 58.200 0.082 0.000 1.011 102 S CB -0.585 62.656 63.200 0.068 0.000 0.852 102 S HN 0.758 nan 8.310 nan 0.000 0.457 103 H N 0.348 119.450 119.070 0.052 0.000 2.353 103 H HA -0.038 4.517 4.556 -0.001 0.000 0.300 103 H C 2.075 177.467 175.328 0.107 0.000 1.090 103 H CA 1.715 57.819 56.048 0.094 0.000 1.327 103 H CB -0.669 29.153 29.762 0.100 0.000 1.383 103 H HN 0.371 nan 8.280 nan 0.000 0.508 104 C N -0.092 119.229 119.300 0.035 0.000 2.450 104 C HA 0.018 4.477 4.460 -0.001 0.000 0.279 104 C C 2.905 177.858 174.990 -0.062 0.000 1.335 104 C CA 0.527 59.517 59.018 -0.047 0.000 1.749 104 C CB -1.046 26.733 27.740 0.064 0.000 1.963 104 C HN 0.547 nan 8.230 nan 0.000 0.501 105 L N -0.015 121.209 121.223 0.002 0.000 2.056 105 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 105 L C 2.612 179.493 176.870 0.017 0.000 1.078 105 L CA 1.238 56.104 54.840 0.043 0.000 0.749 105 L CB -0.490 41.638 42.059 0.115 0.000 0.901 105 L HN 0.359 nan 8.230 nan 0.000 0.433 106 L N -0.861 120.367 121.223 0.009 0.000 2.046 106 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 106 L C 2.504 179.241 176.870 -0.221 0.000 1.077 106 L CA 1.118 55.952 54.840 -0.009 0.000 0.747 106 L CB -0.316 41.799 42.059 0.093 0.000 0.896 106 L HN 0.115 nan 8.230 nan 0.000 0.432 107 V N -0.649 119.097 119.914 -0.279 0.000 2.407 107 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 107 V C 2.518 178.433 176.094 -0.299 0.000 1.055 107 V CA 2.214 64.318 62.300 -0.327 0.000 1.049 107 V CB -0.731 30.896 31.823 -0.327 0.000 0.662 107 V HN 0.487 nan 8.190 nan 0.000 0.455 108 T N 0.461 114.887 114.554 -0.214 0.000 2.708 108 T HA -0.110 4.240 4.350 -0.001 0.000 0.266 108 T C 1.895 176.444 174.700 -0.251 0.000 1.037 108 T CA 1.498 63.491 62.100 -0.177 0.000 1.146 108 T CB -0.268 68.536 68.868 -0.107 0.000 0.865 108 T HN 0.290 nan 8.240 nan 0.000 0.435 109 L N 0.758 121.830 121.223 -0.253 0.000 2.046 109 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 109 L C 3.123 179.720 176.870 -0.455 0.000 1.077 109 L CA 1.226 55.910 54.840 -0.259 0.000 0.747 109 L CB -0.811 41.216 42.059 -0.052 0.000 0.896 109 L HN 0.251 nan 8.230 nan 0.000 0.432 110 A N 0.298 122.613 122.820 -0.842 0.000 1.917 110 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 110 A C 2.437 179.690 177.584 -0.552 0.000 1.182 110 A CA 1.951 53.298 52.037 -1.149 0.000 0.633 110 A CB -0.683 17.530 19.000 -1.312 0.000 0.819 110 A HN 0.429 nan 8.150 nan 0.000 0.448 111 A N -2.469 120.082 122.820 -0.448 0.000 2.168 111 A HA -0.055 4.264 4.320 -0.001 0.000 0.215 111 A C 1.830 179.116 177.584 -0.497 0.000 1.152 111 A CA 1.279 53.065 52.037 -0.418 0.000 0.716 111 A CB -0.540 18.203 19.000 -0.428 0.000 0.794 111 A HN 0.684 nan 8.150 nan 0.000 0.465 112 H N -1.792 117.064 119.070 -0.356 0.000 2.874 112 H HA 0.329 4.884 4.556 -0.001 0.000 0.264 112 H C -0.245 174.975 175.328 -0.181 0.000 1.007 112 H CA 0.238 56.096 56.048 -0.317 0.000 1.207 112 H CB 0.553 29.943 29.762 -0.621 0.000 1.487 112 H HN 0.312 nan 8.280 nan 0.000 0.505 113 L N 2.947 124.130 121.223 -0.067 0.000 2.784 113 L HA 0.212 4.551 4.340 -0.001 0.000 0.241 113 L C -1.672 175.214 176.870 0.027 0.000 1.352 113 L CA -1.331 53.515 54.840 0.009 0.000 0.911 113 L CB 1.410 43.503 42.059 0.057 0.000 1.227 113 L HN -0.065 nan 8.230 nan 0.000 0.501 114 P HA -0.206 nan 4.420 nan 0.000 0.215 114 P C 1.472 178.811 177.300 0.066 0.000 1.153 114 P CA 1.464 64.577 63.100 0.022 0.000 0.853 114 P CB 0.477 32.173 31.700 -0.007 0.000 0.788 115 A N -0.053 122.799 122.820 0.054 0.000 1.929 115 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 115 A C 2.082 179.711 177.584 0.076 0.000 1.176 115 A CA 1.586 53.656 52.037 0.055 0.000 0.628 115 A CB -0.989 18.035 19.000 0.039 0.000 0.816 115 A HN 0.123 nan 8.150 nan 0.000 0.444 116 E N -1.509 118.751 120.200 0.100 0.000 2.250 116 E HA 0.099 4.448 4.350 -0.001 0.000 0.192 116 E C 0.256 176.949 176.600 0.154 0.000 0.986 116 E CA 0.096 56.563 56.400 0.111 0.000 0.849 116 E CB -0.084 29.686 29.700 0.116 0.000 0.797 116 E HN 0.517 nan 8.360 nan 0.000 0.482 117 F N 2.556 122.516 119.950 0.017 0.000 2.669 117 F HA 0.120 4.647 4.527 -0.001 0.000 0.353 117 F C 0.382 176.206 175.800 0.041 0.000 1.192 117 F CA -0.440 57.571 58.000 0.019 0.000 1.317 117 F CB -0.575 38.411 39.000 -0.023 0.000 1.652 117 F HN -0.191 nan 8.300 nan 0.000 0.608 118 T N 0.471 114.978 114.554 -0.078 0.000 2.816 118 T HA 0.297 4.646 4.350 -0.001 0.000 0.282 118 T C -1.546 173.057 174.700 -0.162 0.000 0.993 118 T CA -1.626 60.431 62.100 -0.073 0.000 0.994 118 T CB 1.284 70.135 68.868 -0.028 0.000 1.025 118 T HN 0.084 nan 8.240 nan 0.000 0.529 119 P HA -0.053 nan 4.420 nan 0.000 0.216 119 P C 1.640 178.874 177.300 -0.110 0.000 1.153 119 P CA 1.670 64.716 63.100 -0.091 0.000 0.858 119 P CB -0.334 31.335 31.700 -0.051 0.000 0.789 120 A N -0.908 121.865 122.820 -0.078 0.000 1.930 120 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 120 A C 2.318 179.867 177.584 -0.059 0.000 1.175 120 A CA 1.550 53.551 52.037 -0.060 0.000 0.627 120 A CB -1.565 17.413 19.000 -0.036 0.000 0.815 120 A HN 0.035 nan 8.150 nan 0.000 0.443 121 V N -0.603 119.263 119.914 -0.081 0.000 2.379 121 V HA -0.265 3.854 4.120 -0.001 0.000 0.245 121 V C 2.361 178.400 176.094 -0.091 0.000 1.044 121 V CA 2.128 64.389 62.300 -0.065 0.000 1.036 121 V CB -1.037 30.756 31.823 -0.049 0.000 0.664 121 V HN 0.851 nan 8.190 nan 0.000 0.453 122 H N 0.382 119.175 119.070 -0.461 0.000 2.289 122 H HA -0.259 4.296 4.556 -0.001 0.000 0.294 122 H C 2.258 177.503 175.328 -0.139 0.000 1.095 122 H CA 1.715 57.449 56.048 -0.524 0.000 1.256 122 H CB 0.065 29.373 29.762 -0.758 0.000 1.359 122 H HN 0.421 nan 8.280 nan 0.000 0.487 123 A N 0.073 122.870 122.820 -0.038 0.000 1.883 123 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 123 A C 2.623 180.231 177.584 0.038 0.000 1.186 123 A CA 1.922 53.934 52.037 -0.041 0.000 0.624 123 A CB -0.856 18.101 19.000 -0.071 0.000 0.822 123 A HN 0.513 nan 8.150 nan 0.000 0.444 124 S N -0.293 115.430 115.700 0.038 0.000 2.382 124 S HA -0.066 4.403 4.470 -0.001 0.000 0.228 124 S C 1.818 176.497 174.600 0.132 0.000 1.027 124 S CA 1.373 59.612 58.200 0.066 0.000 0.991 124 S CB -0.413 62.807 63.200 0.034 0.000 0.823 124 S HN 0.487 nan 8.310 nan 0.000 0.469 125 L N 0.977 122.294 121.223 0.157 0.000 2.093 125 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 125 L C 2.350 179.381 176.870 0.269 0.000 1.085 125 L CA 1.300 56.287 54.840 0.245 0.000 0.755 125 L CB -0.463 41.764 42.059 0.281 0.000 0.904 125 L HN 0.252 nan 8.230 nan 0.000 0.435 126 D N 0.153 120.693 120.400 0.232 0.000 2.117 126 D HA -0.188 4.452 4.640 -0.001 0.000 0.197 126 D C 2.159 178.534 176.300 0.127 0.000 0.987 126 D CA 1.311 55.428 54.000 0.195 0.000 0.829 126 D CB 0.181 41.096 40.800 0.192 0.000 0.961 126 D HN 0.087 nan 8.370 nan 0.000 0.460 127 K N -0.831 119.638 120.400 0.115 0.000 2.097 127 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 127 K C 2.037 178.691 176.600 0.089 0.000 1.049 127 K CA 0.825 57.159 56.287 0.078 0.000 0.933 127 K CB -0.302 32.242 32.500 0.073 0.000 0.717 127 K HN 0.215 nan 8.250 nan 0.000 0.442 128 F N 1.789 121.740 119.950 0.001 0.000 2.113 128 F HA -0.123 4.403 4.527 -0.001 0.000 0.297 128 F C 1.693 177.470 175.800 -0.039 0.000 1.103 128 F CA 1.252 59.236 58.000 -0.026 0.000 1.248 128 F CB -0.208 38.775 39.000 -0.029 0.000 0.999 128 F HN -0.132 nan 8.300 nan 0.000 0.475 129 L N -0.044 121.112 121.223 -0.112 0.000 2.141 129 L HA -0.117 4.223 4.340 -0.001 0.000 0.209 129 L C 2.785 179.533 176.870 -0.203 0.000 1.094 129 L CA 0.967 55.669 54.840 -0.230 0.000 0.763 129 L CB -1.146 40.910 42.059 -0.006 0.000 0.908 129 L HN 0.255 nan 8.230 nan 0.000 0.437 130 A N -0.439 122.312 122.820 -0.115 0.000 1.933 130 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 130 A C 2.508 179.980 177.584 -0.186 0.000 1.175 130 A CA 2.070 54.033 52.037 -0.122 0.000 0.628 130 A CB -0.521 18.436 19.000 -0.071 0.000 0.814 130 A HN 0.387 nan 8.150 nan 0.000 0.444 131 S N -0.405 115.171 115.700 -0.208 0.000 2.368 131 S HA -0.119 4.350 4.470 -0.001 0.000 0.224 131 S C 1.888 176.306 174.600 -0.303 0.000 1.029 131 S CA 1.328 59.395 58.200 -0.222 0.000 0.988 131 S CB -0.528 62.571 63.200 -0.168 0.000 0.838 131 S HN 0.335 nan 8.310 nan 0.000 0.462 132 V N 1.955 121.602 119.914 -0.445 0.000 2.287 132 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 132 V C 2.487 178.369 176.094 -0.353 0.000 1.053 132 V CA 2.025 64.065 62.300 -0.433 0.000 1.027 132 V CB -0.982 30.503 31.823 -0.564 0.000 0.646 132 V HN 0.440 nan 8.190 nan 0.000 0.447 133 S N -0.555 114.949 115.700 -0.326 0.000 2.370 133 S HA -0.237 4.232 4.470 -0.001 0.000 0.226 133 S C 2.058 176.358 174.600 -0.502 0.000 1.033 133 S CA 2.033 59.995 58.200 -0.397 0.000 1.011 133 S CB -0.485 62.580 63.200 -0.225 0.000 0.852 133 S HN 0.686 nan 8.310 nan 0.000 0.457 134 T N 1.860 116.200 114.554 -0.356 0.000 2.746 134 T HA -0.054 4.295 4.350 -0.001 0.000 0.267 134 T C 1.892 176.403 174.700 -0.314 0.000 1.039 134 T CA 1.183 63.091 62.100 -0.319 0.000 1.142 134 T CB -0.321 68.408 68.868 -0.231 0.000 0.866 134 T HN 0.189 nan 8.240 nan 0.000 0.444 135 V N 1.281 121.024 119.914 -0.285 0.000 2.453 135 V HA -0.021 4.098 4.120 -0.001 0.000 0.247 135 V C 2.399 178.336 176.094 -0.262 0.000 1.048 135 V CA 1.224 63.386 62.300 -0.230 0.000 1.049 135 V CB -0.506 31.204 31.823 -0.187 0.000 0.672 135 V HN 0.452 nan 8.190 nan 0.000 0.457 136 L N 0.655 121.655 121.223 -0.372 0.000 2.275 136 L HA -0.089 4.250 4.340 -0.001 0.000 0.215 136 L C 2.195 178.793 176.870 -0.452 0.000 1.119 136 L CA 1.850 56.444 54.840 -0.409 0.000 0.790 136 L CB -0.603 41.119 42.059 -0.562 0.000 0.919 136 L HN 0.590 nan 8.230 nan 0.000 0.443 137 T N -5.524 108.659 114.554 -0.618 0.000 3.134 137 T HA 0.040 4.389 4.350 -0.001 0.000 0.260 137 T C 1.597 176.087 174.700 -0.349 0.000 1.027 137 T CA 0.363 62.014 62.100 -0.748 0.000 0.913 137 T CB 0.148 68.347 68.868 -1.115 0.000 1.046 137 T HN 0.270 nan 8.240 nan 0.000 0.553 138 S N 1.555 117.130 115.700 -0.209 0.000 2.515 138 S HA 0.079 4.548 4.470 -0.001 0.000 0.231 138 S C 1.372 175.955 174.600 -0.028 0.000 0.987 138 S CA 0.066 58.193 58.200 -0.122 0.000 0.936 138 S CB -0.398 62.732 63.200 -0.116 0.000 0.766 138 S HN 0.577 nan 8.310 nan 0.000 0.528 139 K N -0.486 119.936 120.400 0.036 0.000 2.455 139 K HA 0.302 4.622 4.320 -0.001 0.000 0.206 139 K C 0.204 176.870 176.600 0.110 0.000 1.027 139 K CA -0.269 56.046 56.287 0.046 0.000 1.113 139 K CB 0.044 32.528 32.500 -0.026 0.000 0.850 139 K HN 0.173 nan 8.250 nan 0.000 0.503 140 Y N 1.358 121.610 120.300 -0.079 0.000 2.274 140 Y HA -0.070 4.479 4.550 -0.001 0.000 0.290 140 Y C 1.207 177.106 175.900 -0.000 0.000 1.145 140 Y CA 1.189 59.262 58.100 -0.045 0.000 1.203 140 Y CB 0.267 38.701 38.460 -0.044 0.000 0.984 140 Y HN -0.082 nan 8.280 nan 0.000 0.533 141 R N -1.027 119.560 120.500 0.145 0.000 2.690 141 R HA 0.314 4.653 4.340 -0.001 0.000 0.419 141 R C 0.776 177.115 176.300 0.066 0.000 1.090 141 R CA 0.520 56.672 56.100 0.088 0.000 1.064 141 R CB 0.431 30.776 30.300 0.074 0.000 1.391 141 R HN 0.306 nan 8.270 nan 0.000 0.586 142 G N 0.320 109.166 108.800 0.077 0.000 2.157 142 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.239 142 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.239 142 G C 0.576 175.506 174.900 0.050 0.000 0.982 142 G CA -0.000 45.138 45.100 0.064 0.000 0.650 142 G HN 0.781 nan 8.290 nan 0.000 0.527 143 G N -1.659 107.169 108.800 0.047 0.000 2.525 143 G HA2 0.049 4.009 3.960 -0.001 0.000 0.248 143 G HA3 0.049 4.009 3.960 -0.001 0.000 0.248 143 G C 0.781 175.690 174.900 0.014 0.000 1.238 143 G CA 1.057 46.171 45.100 0.023 0.000 0.926 143 G HN 1.609 nan 8.290 nan 0.000 0.574 144 V N 0.898 120.816 119.914 0.006 0.000 3.930 144 V HA 0.322 4.441 4.120 -0.001 0.000 0.279 144 V C 1.731 177.838 176.094 0.022 0.000 1.009 144 V CA 0.398 62.703 62.300 0.007 0.000 1.018 144 V CB -0.158 31.667 31.823 0.003 0.000 1.220 144 V HN 0.712 nan 8.190 nan 0.000 0.448 145 L N 2.025 123.267 121.223 0.032 0.000 2.433 145 L HA 0.229 4.568 4.340 -0.001 0.000 0.275 145 L C 0.819 177.705 176.870 0.026 0.000 1.128 145 L CA 0.179 55.045 54.840 0.042 0.000 0.875 145 L CB 0.664 42.763 42.059 0.066 0.000 1.171 145 L HN 0.900 nan 8.230 nan 0.000 0.463 146 S N 3.588 119.301 115.700 0.022 0.000 2.608 146 S HA 0.293 4.762 4.470 -0.001 0.000 0.261 146 S C -1.798 172.806 174.600 0.007 0.000 1.314 146 S CA -1.136 57.072 58.200 0.013 0.000 0.992 146 S CB 0.965 64.172 63.200 0.011 0.000 0.935 146 S HN 0.398 nan 8.310 nan 0.000 0.564 147 P HA 0.046 nan 4.420 nan 0.000 0.218 147 P C 1.453 178.750 177.300 -0.006 0.000 1.149 147 P CA 1.610 64.708 63.100 -0.003 0.000 0.817 147 P CB -0.269 31.429 31.700 -0.004 0.000 0.785 148 A N -0.035 122.783 122.820 -0.003 0.000 1.930 148 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 148 A C 1.996 179.577 177.584 -0.004 0.000 1.175 148 A CA 1.822 53.857 52.037 -0.004 0.000 0.627 148 A CB -1.281 17.717 19.000 -0.003 0.000 0.815 148 A HN 0.079 nan 8.150 nan 0.000 0.443 149 D N -0.052 120.348 120.400 0.001 0.000 2.097 149 D HA -0.121 4.518 4.640 -0.001 0.000 0.195 149 D C 1.897 178.185 176.300 -0.019 0.000 0.989 149 D CA 1.371 55.374 54.000 0.004 0.000 0.827 149 D CB -0.272 40.543 40.800 0.025 0.000 0.966 149 D HN 0.471 nan 8.370 nan 0.000 0.456 150 K N 0.119 120.505 120.400 -0.023 0.000 2.097 150 K HA -0.080 4.239 4.320 -0.001 0.000 0.206 150 K C 2.177 178.742 176.600 -0.059 0.000 1.049 150 K CA 1.208 57.463 56.287 -0.054 0.000 0.933 150 K CB -0.132 32.347 32.500 -0.035 0.000 0.717 150 K HN 0.054 nan 8.250 nan 0.000 0.442 151 T N 1.339 115.874 114.554 -0.032 0.000 2.708 151 T HA -0.105 4.245 4.350 -0.001 0.000 0.266 151 T C 1.563 176.252 174.700 -0.019 0.000 1.037 151 T CA 1.335 63.422 62.100 -0.023 0.000 1.146 151 T CB -0.245 68.616 68.868 -0.012 0.000 0.865 151 T HN 0.193 nan 8.240 nan 0.000 0.435 152 N N 0.860 119.550 118.700 -0.016 0.000 2.120 152 N HA -0.054 4.685 4.740 -0.001 0.000 0.188 152 N C 1.969 177.476 175.510 -0.004 0.000 1.024 152 N CA 0.728 53.777 53.050 -0.003 0.000 0.852 152 N CB -0.731 37.756 38.487 0.000 0.000 1.003 152 N HN 0.205 nan 8.380 nan 0.000 0.424 153 V N 1.528 121.406 119.914 -0.060 0.000 2.307 153 V HA -0.171 3.948 4.120 -0.001 0.000 0.245 153 V C 2.257 178.307 176.094 -0.073 0.000 1.045 153 V CA 1.417 63.636 62.300 -0.135 0.000 1.024 153 V CB -0.333 31.239 31.823 -0.419 0.000 0.651 153 V HN 0.291 nan 8.190 nan 0.000 0.449 154 K N -0.006 120.348 120.400 -0.076 0.000 2.097 154 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 154 K C 2.308 178.942 176.600 0.057 0.000 1.049 154 K CA 1.433 57.715 56.287 -0.008 0.000 0.933 154 K CB -0.368 32.114 32.500 -0.030 0.000 0.717 154 K HN 0.479 nan 8.250 nan 0.000 0.442 155 A N 1.424 124.268 122.820 0.040 0.000 1.877 155 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 155 A C 2.351 179.985 177.584 0.083 0.000 1.186 155 A CA 1.915 53.983 52.037 0.052 0.000 0.620 155 A CB -0.629 18.393 19.000 0.036 0.000 0.822 155 A HN 0.341 nan 8.150 nan 0.000 0.443 156 A N -1.834 121.053 122.820 0.111 0.000 1.898 156 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 156 A C 2.134 179.826 177.584 0.179 0.000 1.181 156 A CA 1.238 53.365 52.037 0.150 0.000 0.620 156 A CB -0.808 18.308 19.000 0.194 0.000 0.819 156 A HN 0.820 nan 8.150 nan 0.000 0.442 157 W N 0.677 121.982 121.300 0.009 0.000 2.436 157 W HA -0.086 4.573 4.660 -0.002 0.000 0.284 157 W C 2.069 178.597 176.519 0.014 0.000 1.225 157 W CA 1.198 58.552 57.345 0.015 0.000 1.271 157 W CB -0.232 29.208 29.460 -0.033 0.000 1.114 157 W HN 0.415 nan 8.180 nan 0.000 0.559 158 G N 0.741 109.625 108.800 0.139 0.000 2.432 158 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.219 158 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.219 158 G C 1.444 176.337 174.900 -0.013 0.000 1.135 158 G CA 0.880 46.011 45.100 0.051 0.000 0.767 158 G HN 0.050 nan 8.290 nan 0.000 0.550 159 K N 0.183 120.584 120.400 0.001 0.000 2.148 159 K HA 0.106 4.425 4.320 -0.001 0.000 0.204 159 K C 2.582 179.155 176.600 -0.044 0.000 1.050 159 K CA 0.237 56.523 56.287 -0.001 0.000 0.942 159 K CB -0.715 31.807 32.500 0.036 0.000 0.724 159 K HN 0.190 nan 8.250 nan 0.000 0.446 160 V N -0.040 119.786 119.914 -0.147 0.000 2.252 160 V HA -0.226 3.893 4.120 -0.001 0.000 0.249 160 V C 1.706 177.616 176.094 -0.307 0.000 1.056 160 V CA 1.978 64.108 62.300 -0.284 0.000 1.022 160 V CB -1.192 30.207 31.823 -0.708 0.000 0.641 160 V HN 0.636 nan 8.190 nan 0.000 0.445 161 G N -0.186 108.430 108.800 -0.307 0.000 2.622 161 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.307 161 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.307 161 G C 1.063 175.797 174.900 -0.277 0.000 1.226 161 G CA 0.680 45.649 45.100 -0.219 0.000 0.997 161 G HN 1.276 nan 8.290 nan 0.000 0.551 162 A N -0.959 121.672 122.820 -0.314 0.000 2.209 162 A HA 0.200 4.520 4.320 -0.001 0.000 0.212 162 A C 1.703 178.990 177.584 -0.495 0.000 1.158 162 A CA 1.803 53.622 52.037 -0.365 0.000 0.742 162 A CB -0.451 18.330 19.000 -0.365 0.000 0.790 162 A HN 0.710 nan 8.150 nan 0.000 0.472 163 H N -0.746 118.043 119.070 -0.468 0.000 2.539 163 H HA 0.238 4.793 4.556 -0.001 0.000 0.267 163 H C 2.261 177.059 175.328 -0.884 0.000 0.982 163 H CA 0.605 56.213 56.048 -0.734 0.000 1.146 163 H CB -0.117 28.979 29.762 -1.110 0.000 1.382 163 H HN 0.556 nan 8.280 nan 0.000 0.577 164 A N 1.138 123.636 122.820 -0.536 0.000 1.903 164 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 164 A C 2.775 180.248 177.584 -0.185 0.000 1.191 164 A CA 1.833 53.628 52.037 -0.403 0.000 0.638 164 A CB -1.179 17.667 19.000 -0.257 0.000 0.823 164 A HN 0.467 nan 8.150 nan 0.000 0.451 165 G N -0.702 108.012 108.800 -0.142 0.000 2.480 165 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.216 165 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.216 165 G C 1.483 176.359 174.900 -0.040 0.000 1.200 165 G CA 1.174 46.240 45.100 -0.058 0.000 0.782 165 G HN 0.698 nan 8.290 nan 0.000 0.554 166 E N -0.602 119.546 120.200 -0.086 0.000 2.097 166 E HA -0.227 4.123 4.350 -0.001 0.000 0.196 166 E C 2.205 178.877 176.600 0.121 0.000 1.000 166 E CA 1.241 57.636 56.400 -0.008 0.000 0.804 166 E CB -0.249 29.428 29.700 -0.037 0.000 0.740 166 E HN 0.509 nan 8.360 nan 0.000 0.454 167 Y N -0.043 120.184 120.300 -0.121 0.000 2.314 167 Y HA 0.045 4.595 4.550 -0.001 0.000 0.293 167 Y C 2.485 178.359 175.900 -0.044 0.000 1.129 167 Y CA 0.872 58.890 58.100 -0.135 0.000 1.201 167 Y CB -1.207 37.124 38.460 -0.216 0.000 0.999 167 Y HN 0.170 nan 8.280 nan 0.000 0.541 168 G N -0.181 108.701 108.800 0.138 0.000 2.418 168 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.217 168 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.217 168 G C 1.961 176.898 174.900 0.062 0.000 1.158 168 G CA 1.179 46.337 45.100 0.098 0.000 0.771 168 G HN 0.438 nan 8.290 nan 0.000 0.545 169 A N 0.502 123.361 122.820 0.064 0.000 1.930 169 A HA 0.035 4.354 4.320 -0.001 0.000 0.217 169 A C 2.131 179.747 177.584 0.053 0.000 1.175 169 A CA 1.918 53.990 52.037 0.059 0.000 0.627 169 A CB -0.408 18.625 19.000 0.054 0.000 0.815 169 A HN 0.475 nan 8.150 nan 0.000 0.443 170 E N -0.042 120.201 120.200 0.072 0.000 2.110 170 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 170 E C 2.108 178.717 176.600 0.014 0.000 0.988 170 E CA 1.001 57.440 56.400 0.065 0.000 0.804 170 E CB -0.234 29.521 29.700 0.092 0.000 0.745 170 E HN 0.547 nan 8.360 nan 0.000 0.458 171 A N 0.955 123.778 122.820 0.006 0.000 1.902 171 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 171 A C 2.177 179.696 177.584 -0.109 0.000 1.181 171 A CA 1.115 53.132 52.037 -0.033 0.000 0.623 171 A CB -0.630 18.371 19.000 0.003 0.000 0.818 171 A HN 0.288 nan 8.150 nan 0.000 0.443 172 L N -0.888 120.244 121.223 -0.153 0.000 1.994 172 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 172 L C 2.680 179.273 176.870 -0.461 0.000 1.071 172 L CA 1.973 56.560 54.840 -0.421 0.000 0.745 172 L CB -0.627 41.255 42.059 -0.295 0.000 0.892 172 L HN 0.597 nan 8.230 nan 0.000 0.431 173 E N 0.414 120.554 120.200 -0.099 0.000 2.097 173 E HA -0.264 4.086 4.350 -0.001 0.000 0.196 173 E C 2.358 178.971 176.600 0.021 0.000 1.000 173 E CA 1.377 57.817 56.400 0.066 0.000 0.804 173 E CB 0.073 29.852 29.700 0.132 0.000 0.740 173 E HN 0.345 nan 8.360 nan 0.000 0.454 174 R N -0.128 120.354 120.500 -0.030 0.000 2.081 174 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 174 R C 2.571 178.860 176.300 -0.019 0.000 1.131 174 R CA 1.660 57.742 56.100 -0.029 0.000 0.960 174 R CB -0.355 29.918 30.300 -0.045 0.000 0.856 174 R HN 0.355 nan 8.270 nan 0.000 0.436 175 M N 0.091 119.658 119.600 -0.054 0.000 2.086 175 M HA -0.161 4.318 4.480 -0.001 0.000 0.261 175 M C 1.403 177.762 176.300 0.098 0.000 1.067 175 M CA 1.776 57.107 55.300 0.052 0.000 1.116 175 M CB -0.019 32.509 32.600 -0.119 0.000 1.348 175 M HN 0.011 nan 8.290 nan 0.000 0.407 176 F N 0.658 120.654 119.950 0.075 0.000 2.171 176 F HA -0.146 4.381 4.527 -0.001 0.000 0.300 176 F C 2.086 177.908 175.800 0.036 0.000 1.090 176 F CA 1.144 59.176 58.000 0.053 0.000 1.293 176 F CB -1.068 37.934 39.000 0.002 0.000 1.013 176 F HN 0.158 nan 8.300 nan 0.000 0.486 177 L N -1.479 119.849 121.223 0.175 0.000 2.131 177 L HA -0.131 4.208 4.340 -0.001 0.000 0.206 177 L C 2.295 179.142 176.870 -0.038 0.000 1.087 177 L CA 1.138 56.016 54.840 0.064 0.000 0.767 177 L CB -0.709 41.367 42.059 0.027 0.000 0.917 177 L HN 0.014 nan 8.230 nan 0.000 0.441 178 S N -0.903 114.707 115.700 -0.150 0.000 2.446 178 S HA 0.086 4.555 4.470 -0.001 0.000 0.225 178 S C 0.262 174.453 174.600 -0.682 0.000 1.016 178 S CA 0.571 58.481 58.200 -0.483 0.000 0.943 178 S CB 0.129 62.879 63.200 -0.750 0.000 0.786 178 S HN 0.177 nan 8.310 nan 0.000 0.508 179 F N 0.672 120.680 119.950 0.097 0.000 2.622 179 F HA 0.404 4.930 4.527 -0.002 0.000 0.338 179 F C -2.416 173.469 175.800 0.140 0.000 1.334 179 F CA -2.460 55.602 58.000 0.104 0.000 1.179 179 F CB 1.011 40.069 39.000 0.098 0.000 1.471 179 F HN -0.072 nan 8.300 nan 0.000 0.576 180 P HA -0.161 nan 4.420 nan 0.000 0.221 180 P C 1.771 179.190 177.300 0.198 0.000 1.145 180 P CA 1.627 64.839 63.100 0.187 0.000 0.795 180 P CB -0.051 31.715 31.700 0.110 0.000 0.775 181 T N -4.007 110.673 114.554 0.211 0.000 2.962 181 T HA -0.145 4.204 4.350 -0.001 0.000 0.270 181 T C 1.688 176.532 174.700 0.240 0.000 1.088 181 T CA 1.784 63.991 62.100 0.177 0.000 1.127 181 T CB -1.769 67.193 68.868 0.157 0.000 0.883 181 T HN 0.223 nan 8.240 nan 0.000 0.493 182 T N 0.132 114.893 114.554 0.344 0.000 3.007 182 T HA 0.032 4.382 4.350 -0.001 0.000 0.270 182 T C 1.719 176.761 174.700 0.571 0.000 1.107 182 T CA 0.628 63.021 62.100 0.488 0.000 1.118 182 T CB -0.510 68.624 68.868 0.445 0.000 0.889 182 T HN 0.463 nan 8.240 nan 0.000 0.506 183 K N 1.337 121.953 120.400 0.360 0.000 2.362 183 K HA -0.033 4.287 4.320 -0.001 0.000 0.200 183 K C 2.487 179.163 176.600 0.127 0.000 1.046 183 K CA 1.420 57.803 56.287 0.160 0.000 0.952 183 K CB -0.373 32.116 32.500 -0.019 0.000 0.753 183 K HN 0.680 nan 8.250 nan 0.000 0.466 184 T N -1.902 112.687 114.554 0.059 0.000 3.051 184 T HA -0.128 4.222 4.350 -0.001 0.000 0.269 184 T C 1.396 175.925 174.700 -0.284 0.000 1.127 184 T CA 0.778 62.789 62.100 -0.148 0.000 1.107 184 T CB -0.279 68.424 68.868 -0.275 0.000 0.898 184 T HN 0.179 nan 8.240 nan 0.000 0.517 185 Y N -0.021 120.287 120.300 0.012 0.000 2.511 185 Y HA 0.420 4.969 4.550 -0.001 0.000 0.279 185 Y C 0.429 176.010 175.900 -0.531 0.000 1.157 185 Y CA -0.811 57.137 58.100 -0.253 0.000 1.300 185 Y CB 0.078 38.331 38.460 -0.346 0.000 1.052 185 Y HN 0.250 nan 8.280 nan 0.000 0.529 186 F N 0.315 120.223 119.950 -0.070 0.000 2.761 186 F HA 0.342 4.868 4.527 -0.001 0.000 0.367 186 F C -1.833 173.862 175.800 -0.175 0.000 1.386 186 F CA -2.061 55.743 58.000 -0.328 0.000 1.177 186 F CB 0.635 39.246 39.000 -0.648 0.000 1.092 186 F HN -0.114 nan 8.300 nan 0.000 0.517 187 P HA -0.146 nan 4.420 nan 0.000 0.233 187 P C 1.071 178.483 177.300 0.186 0.000 1.167 187 P CA 1.353 64.520 63.100 0.111 0.000 0.770 187 P CB -0.141 31.599 31.700 0.066 0.000 0.837 188 H N -2.785 116.355 119.070 0.116 0.000 2.539 188 H HA 0.208 4.763 4.556 -0.001 0.000 0.267 188 H C -0.122 175.433 175.328 0.378 0.000 0.982 188 H CA -0.572 55.595 56.048 0.198 0.000 1.146 188 H CB -0.742 29.131 29.762 0.186 0.000 1.382 188 H HN -0.006 nan 8.280 nan 0.000 0.577 189 F N 1.970 121.775 119.950 -0.240 0.000 2.425 189 F HA 0.231 4.757 4.527 -0.001 0.000 0.331 189 F C 0.503 176.228 175.800 -0.125 0.000 1.085 189 F CA -1.812 56.059 58.000 -0.215 0.000 1.028 189 F CB 1.375 40.227 39.000 -0.246 0.000 1.177 189 F HN -0.026 nan 8.300 nan 0.000 0.487 190 D N 3.275 123.669 120.400 -0.009 0.000 2.339 190 D HA 0.143 4.782 4.640 -0.001 0.000 0.256 190 D C 0.405 176.694 176.300 -0.018 0.000 1.214 190 D CA 0.264 54.251 54.000 -0.022 0.000 0.877 190 D CB 0.603 41.374 40.800 -0.049 0.000 1.111 190 D HN 0.505 nan 8.370 nan 0.000 0.478 191 L N 2.691 123.894 121.223 -0.033 0.000 2.628 191 L HA 0.075 4.414 4.340 -0.001 0.000 0.229 191 L C 0.956 177.829 176.870 0.005 0.000 1.137 191 L CA -0.245 54.554 54.840 -0.068 0.000 0.909 191 L CB -0.206 41.711 42.059 -0.236 0.000 1.137 191 L HN 0.284 nan 8.230 nan 0.000 0.470 192 S N -1.806 113.903 115.700 0.015 0.000 2.584 192 S HA 0.021 4.490 4.470 -0.001 0.000 0.270 192 S C 0.033 174.682 174.600 0.082 0.000 1.346 192 S CA -0.515 57.715 58.200 0.051 0.000 1.018 192 S CB 0.524 63.746 63.200 0.036 0.000 0.899 192 S HN 0.302 nan 8.310 nan 0.000 0.542 193 H N 0.548 119.635 119.070 0.028 0.000 3.034 193 H HA 0.383 4.939 4.556 -0.001 0.000 0.324 193 H C 1.542 176.886 175.328 0.027 0.000 1.015 193 H CA 1.542 57.611 56.048 0.035 0.000 1.429 193 H CB -0.304 29.474 29.762 0.027 0.000 1.429 193 H HN 1.130 nan 8.280 nan 0.000 0.585 194 G N 3.035 111.517 108.800 -0.530 0.000 2.176 194 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.253 194 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.253 194 G C 0.475 175.285 174.900 -0.150 0.000 0.979 194 G CA 0.374 45.257 45.100 -0.361 0.000 0.641 194 G HN 0.956 nan 8.290 nan 0.000 0.530 195 S N 0.452 116.096 115.700 -0.094 0.000 2.546 195 S HA 0.522 4.991 4.470 -0.001 0.000 0.290 195 S C 1.846 176.406 174.600 -0.067 0.000 1.290 195 S CA 0.726 58.887 58.200 -0.064 0.000 1.069 195 S CB 1.080 64.254 63.200 -0.044 0.000 0.846 195 S HN 1.700 nan 8.310 nan 0.000 0.495 196 A N 4.372 127.147 122.820 -0.076 0.000 2.015 196 A HA -0.050 4.269 4.320 -0.001 0.000 0.219 196 A C 2.152 179.680 177.584 -0.094 0.000 1.163 196 A CA 1.318 53.313 52.037 -0.069 0.000 0.646 196 A CB -0.531 18.431 19.000 -0.063 0.000 0.806 196 A HN 0.953 nan 8.150 nan 0.000 0.448 197 Q N -0.607 119.087 119.800 -0.177 0.000 2.079 197 Q HA -0.097 4.242 4.340 -0.001 0.000 0.200 197 Q C 2.065 177.971 176.000 -0.157 0.000 0.974 197 Q CA 1.614 57.207 55.803 -0.351 0.000 0.840 197 Q CB -0.250 28.019 28.738 -0.781 0.000 0.898 197 Q HN 0.490 nan 8.270 nan 0.000 0.430 198 V N 1.221 121.126 119.914 -0.014 0.000 2.427 198 V HA -0.230 3.890 4.120 -0.001 0.000 0.248 198 V C 2.031 178.214 176.094 0.149 0.000 1.051 198 V CA 1.579 63.988 62.300 0.182 0.000 1.048 198 V CB -0.379 31.555 31.823 0.184 0.000 0.666 198 V HN 0.282 nan 8.190 nan 0.000 0.456 199 K N 0.265 120.701 120.400 0.059 0.000 2.097 199 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 199 K C 2.241 178.879 176.600 0.064 0.000 1.049 199 K CA 1.484 57.798 56.287 0.045 0.000 0.933 199 K CB -0.570 31.931 32.500 0.002 0.000 0.717 199 K HN 0.555 nan 8.250 nan 0.000 0.442 200 G N 0.265 109.104 108.800 0.066 0.000 2.408 200 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.217 200 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.217 200 G C 1.327 176.327 174.900 0.166 0.000 1.150 200 G CA 0.943 46.093 45.100 0.084 0.000 0.776 200 G HN 0.334 nan 8.290 nan 0.000 0.542 201 H N 0.745 119.905 119.070 0.149 0.000 2.357 201 H HA 0.035 4.590 4.556 -0.001 0.000 0.301 201 H C 2.694 178.127 175.328 0.176 0.000 1.082 201 H CA 1.784 57.975 56.048 0.238 0.000 1.342 201 H CB -0.552 29.466 29.762 0.427 0.000 1.389 201 H HN 0.212 nan 8.280 nan 0.000 0.511 202 G N 0.166 109.028 108.800 0.102 0.000 2.442 202 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.219 202 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.219 202 G C 1.762 176.666 174.900 0.007 0.000 1.141 202 G CA 1.080 46.192 45.100 0.019 0.000 0.763 202 G HN 0.441 nan 8.290 nan 0.000 0.554 203 K N 0.700 121.116 120.400 0.027 0.000 2.097 203 K HA 0.027 4.346 4.320 -0.001 0.000 0.205 203 K C 2.396 179.014 176.600 0.031 0.000 1.050 203 K CA 1.181 57.485 56.287 0.028 0.000 0.938 203 K CB -0.151 32.365 32.500 0.027 0.000 0.718 203 K HN 0.227 nan 8.250 nan 0.000 0.442 204 K N 0.007 120.415 120.400 0.014 0.000 2.057 204 K HA -0.092 4.227 4.320 -0.001 0.000 0.207 204 K C 1.978 178.576 176.600 -0.003 0.000 1.049 204 K CA 1.514 57.812 56.287 0.019 0.000 0.931 204 K CB -0.155 32.372 32.500 0.045 0.000 0.714 204 K HN -0.017 nan 8.250 nan 0.000 0.440 205 V N 1.566 121.426 119.914 -0.089 0.000 2.295 205 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 205 V C 2.425 178.566 176.094 0.077 0.000 1.049 205 V CA 2.060 64.339 62.300 -0.036 0.000 1.024 205 V CB -0.746 31.020 31.823 -0.094 0.000 0.648 205 V HN 0.353 nan 8.190 nan 0.000 0.447 206 A N 0.007 122.896 122.820 0.115 0.000 1.877 206 A HA -0.263 4.056 4.320 -0.001 0.000 0.216 206 A C 1.977 179.717 177.584 0.259 0.000 1.186 206 A CA 2.115 54.299 52.037 0.245 0.000 0.620 206 A CB -0.690 18.413 19.000 0.172 0.000 0.822 206 A HN 0.533 nan 8.150 nan 0.000 0.443 207 D N -0.008 120.485 120.400 0.154 0.000 2.178 207 D HA -0.032 4.607 4.640 -0.001 0.000 0.201 207 D C 2.151 178.526 176.300 0.124 0.000 0.980 207 D CA 1.433 55.516 54.000 0.140 0.000 0.842 207 D CB -0.359 40.496 40.800 0.092 0.000 0.948 207 D HN 0.442 nan 8.370 nan 0.000 0.472 208 A N 0.305 123.183 122.820 0.097 0.000 1.930 208 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 208 A C 2.313 179.922 177.584 0.042 0.000 1.175 208 A CA 0.710 52.786 52.037 0.065 0.000 0.627 208 A CB -0.625 18.409 19.000 0.056 0.000 0.815 208 A HN 0.201 nan 8.150 nan 0.000 0.443 209 L N -0.853 120.395 121.223 0.043 0.000 2.093 209 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 209 L C 2.733 179.483 176.870 -0.200 0.000 1.085 209 L CA 1.575 56.359 54.840 -0.093 0.000 0.755 209 L CB -0.836 41.131 42.059 -0.154 0.000 0.904 209 L HN 0.312 nan 8.230 nan 0.000 0.435 210 T N -0.433 114.153 114.554 0.054 0.000 2.720 210 T HA -0.219 4.130 4.350 -0.001 0.000 0.268 210 T C 1.721 176.458 174.700 0.062 0.000 1.037 210 T CA 1.884 64.069 62.100 0.141 0.000 1.144 210 T CB -0.303 68.771 68.868 0.344 0.000 0.864 210 T HN 0.283 nan 8.240 nan 0.000 0.444 211 N N 1.171 119.929 118.700 0.096 0.000 2.188 211 N HA 0.004 4.743 4.740 -0.001 0.000 0.184 211 N C 1.889 177.514 175.510 0.192 0.000 1.018 211 N CA 1.401 54.547 53.050 0.160 0.000 0.858 211 N CB -0.447 38.102 38.487 0.103 0.000 0.989 211 N HN 0.361 nan 8.380 nan 0.000 0.426 212 A N -0.021 122.853 122.820 0.090 0.000 1.902 212 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 212 A C 2.413 180.082 177.584 0.142 0.000 1.181 212 A CA 1.574 53.684 52.037 0.122 0.000 0.623 212 A CB -0.900 18.151 19.000 0.086 0.000 0.818 212 A HN 0.162 nan 8.150 nan 0.000 0.443 213 V N -0.194 119.706 119.914 -0.022 0.000 2.343 213 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 213 V C 2.968 179.004 176.094 -0.098 0.000 1.051 213 V CA 1.956 64.130 62.300 -0.210 0.000 1.036 213 V CB -1.084 30.471 31.823 -0.448 0.000 0.654 213 V HN 0.610 nan 8.190 nan 0.000 0.451 214 A N -1.725 121.071 122.820 -0.041 0.000 2.066 214 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 214 A C 1.629 179.051 177.584 -0.270 0.000 1.157 214 A CA 0.966 52.930 52.037 -0.123 0.000 0.670 214 A CB -0.410 18.528 19.000 -0.103 0.000 0.804 214 A HN 0.708 nan 8.150 nan 0.000 0.453 215 H N -1.159 117.910 119.070 -0.002 0.000 2.481 215 H HA 0.194 4.749 4.556 -0.001 0.000 0.273 215 H C 1.233 176.571 175.328 0.017 0.000 1.145 215 H CA 0.081 56.133 56.048 0.007 0.000 0.964 215 H CB 0.417 30.185 29.762 0.009 0.000 1.722 215 H HN 0.231 nan 8.280 nan 0.000 0.573 216 V N 0.884 120.842 119.914 0.073 0.000 2.688 216 V HA -0.228 3.891 4.120 -0.001 0.000 0.256 216 V C 0.552 176.689 176.094 0.072 0.000 1.084 216 V CA 2.086 64.438 62.300 0.086 0.000 1.103 216 V CB -0.015 31.815 31.823 0.012 0.000 0.688 216 V HN 0.400 nan 8.190 nan 0.000 0.480 217 D N -0.921 119.510 120.400 0.052 0.000 2.369 217 D HA 0.119 4.758 4.640 -0.001 0.000 0.211 217 D C 0.469 176.799 176.300 0.050 0.000 1.077 217 D CA 0.390 54.414 54.000 0.040 0.000 0.842 217 D CB 0.304 41.117 40.800 0.022 0.000 0.947 217 D HN 0.484 nan 8.370 nan 0.000 0.509 218 D N -0.312 120.136 120.400 0.079 0.000 2.992 218 D HA 0.173 4.812 4.640 -0.001 0.000 0.372 218 D C 1.109 177.444 176.300 0.059 0.000 1.374 218 D CA -0.061 53.983 54.000 0.073 0.000 0.769 218 D CB 0.111 40.975 40.800 0.106 0.000 1.215 218 D HN -0.144 nan 8.370 nan 0.000 0.473 219 M N -0.040 119.586 119.600 0.043 0.000 2.099 219 M HA 0.026 4.505 4.480 -0.001 0.000 0.262 219 M C -0.797 175.486 176.300 -0.028 0.000 1.067 219 M CA 1.469 56.778 55.300 0.016 0.000 1.124 219 M CB -1.120 31.485 32.600 0.007 0.000 1.353 219 M HN 0.092 nan 8.290 nan 0.000 0.410 220 P HA -0.144 nan 4.420 nan 0.000 0.216 220 P C 0.944 178.221 177.300 -0.039 0.000 1.153 220 P CA 1.383 64.459 63.100 -0.041 0.000 0.858 220 P CB -0.160 31.520 31.700 -0.033 0.000 0.789 221 N N -0.520 118.159 118.700 -0.036 0.000 2.171 221 N HA -0.093 4.647 4.740 -0.001 0.000 0.184 221 N C 1.638 177.097 175.510 -0.085 0.000 1.021 221 N CA 1.413 54.436 53.050 -0.045 0.000 0.854 221 N CB -0.926 37.541 38.487 -0.034 0.000 0.994 221 N HN -0.085 nan 8.380 nan 0.000 0.426 222 A N 0.311 123.052 122.820 -0.132 0.000 1.940 222 A HA -0.058 4.261 4.320 -0.001 0.000 0.219 222 A C 1.888 179.398 177.584 -0.123 0.000 1.176 222 A CA 1.078 52.977 52.037 -0.230 0.000 0.631 222 A CB -0.563 18.239 19.000 -0.329 0.000 0.814 222 A HN 0.379 nan 8.150 nan 0.000 0.446 223 L N -0.870 120.307 121.223 -0.076 0.000 2.700 223 L HA 0.103 4.442 4.340 -0.001 0.000 0.234 223 L C 2.231 179.086 176.870 -0.025 0.000 1.156 223 L CA 0.405 55.217 54.840 -0.046 0.000 0.946 223 L CB 0.006 42.029 42.059 -0.060 0.000 1.216 223 L HN 0.422 nan 8.230 nan 0.000 0.493 224 S N 0.992 116.677 115.700 -0.026 0.000 2.359 224 S HA -0.224 4.245 4.470 -0.001 0.000 0.224 224 S C 2.186 176.797 174.600 0.018 0.000 1.035 224 S CA 1.737 59.934 58.200 -0.006 0.000 1.018 224 S CB 0.128 63.323 63.200 -0.008 0.000 0.876 224 S HN 0.531 nan 8.310 nan 0.000 0.448 225 A N 0.905 123.737 122.820 0.020 0.000 1.972 225 A HA 0.077 4.396 4.320 -0.001 0.000 0.219 225 A C 2.178 179.804 177.584 0.069 0.000 1.169 225 A CA 1.155 53.215 52.037 0.039 0.000 0.635 225 A CB -0.595 18.424 19.000 0.031 0.000 0.810 225 A HN 0.573 nan 8.150 nan 0.000 0.446 226 L N -0.450 120.823 121.223 0.082 0.000 2.156 226 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 226 L C 2.734 179.730 176.870 0.210 0.000 1.095 226 L CA 1.235 56.177 54.840 0.170 0.000 0.770 226 L CB -0.298 41.847 42.059 0.143 0.000 0.914 226 L HN 0.361 nan 8.230 nan 0.000 0.439 227 S N -0.338 115.414 115.700 0.086 0.000 2.368 227 S HA -0.180 4.289 4.470 -0.001 0.000 0.225 227 S C 1.444 176.065 174.600 0.035 0.000 1.030 227 S CA 1.229 59.460 58.200 0.052 0.000 0.999 227 S CB -0.269 62.929 63.200 -0.003 0.000 0.844 227 S HN 0.411 nan 8.310 nan 0.000 0.459 228 D N 1.412 121.838 120.400 0.043 0.000 2.092 228 D HA -0.079 4.560 4.640 -0.001 0.000 0.193 228 D C 1.922 178.226 176.300 0.007 0.000 0.994 228 D CA 0.736 54.770 54.000 0.056 0.000 0.828 228 D CB -0.511 40.355 40.800 0.108 0.000 0.963 228 D HN 0.242 nan 8.370 nan 0.000 0.450 229 L N 0.062 121.311 121.223 0.043 0.000 2.046 229 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 229 L C 1.950 178.758 176.870 -0.104 0.000 1.077 229 L CA 1.906 56.735 54.840 -0.020 0.000 0.747 229 L CB -0.462 41.584 42.059 -0.022 0.000 0.896 229 L HN 0.059 nan 8.230 nan 0.000 0.432 230 H N -0.883 118.178 119.070 -0.015 0.000 2.428 230 H HA 0.126 4.681 4.556 -0.001 0.000 0.296 230 H C 2.145 177.324 175.328 -0.250 0.000 1.062 230 H CA 1.259 57.320 56.048 0.023 0.000 1.350 230 H CB -0.184 29.735 29.762 0.263 0.000 1.403 230 H HN 0.499 nan 8.280 nan 0.000 0.533 231 A N 0.060 122.654 122.820 -0.377 0.000 1.898 231 A HA -0.114 4.205 4.320 -0.001 0.000 0.214 231 A C 1.362 178.451 177.584 -0.826 0.000 1.183 231 A CA 1.408 52.804 52.037 -1.068 0.000 0.622 231 A CB -0.063 18.339 19.000 -0.997 0.000 0.824 231 A HN 0.438 nan 8.150 nan 0.000 0.444 232 H N -1.664 117.277 119.070 -0.214 0.000 2.750 232 H HA 0.263 4.818 4.556 -0.001 0.000 0.263 232 H C 1.388 176.644 175.328 -0.119 0.000 0.964 232 H CA 0.897 56.854 56.048 -0.152 0.000 1.205 232 H CB 0.424 30.127 29.762 -0.098 0.000 1.454 232 H HN 0.485 nan 8.280 nan 0.000 0.503 233 K N 0.064 120.440 120.400 -0.040 0.000 2.313 233 K HA 0.229 4.548 4.320 -0.001 0.000 0.215 233 K C 2.035 178.583 176.600 -0.088 0.000 1.109 233 K CA 0.007 56.262 56.287 -0.054 0.000 0.895 233 K CB 0.519 32.988 32.500 -0.052 0.000 1.234 233 K HN -0.083 nan 8.250 nan 0.000 0.463 234 L N 0.947 122.091 121.223 -0.131 0.000 2.046 234 L HA -0.021 4.318 4.340 -0.001 0.000 0.208 234 L C 0.278 177.122 176.870 -0.043 0.000 1.077 234 L CA 0.793 55.558 54.840 -0.125 0.000 0.747 234 L CB -0.467 41.448 42.059 -0.240 0.000 0.896 234 L HN 0.249 nan 8.230 nan 0.000 0.432 235 R N -0.386 120.071 120.500 -0.071 0.000 3.264 235 R HA -0.133 4.206 4.340 -0.001 0.000 0.251 235 R C -0.620 175.772 176.300 0.155 0.000 0.971 235 R CA -0.185 55.888 56.100 -0.045 0.000 0.658 235 R CB -2.073 28.205 30.300 -0.037 0.000 1.095 235 R HN 0.086 nan 8.270 nan 0.000 0.443 236 V N 1.300 121.319 119.914 0.175 0.000 2.521 236 V HA -0.025 4.094 4.120 -0.001 0.000 0.286 236 V C 1.247 177.499 176.094 0.263 0.000 1.034 236 V CA -0.005 62.276 62.300 -0.031 0.000 1.045 236 V CB 1.049 32.737 31.823 -0.226 0.000 0.974 236 V HN 0.240 nan 8.190 nan 0.000 0.480 237 D N 6.876 127.402 120.400 0.210 0.000 2.493 237 D HA 0.017 4.656 4.640 -0.001 0.000 0.240 237 D C -1.539 174.860 176.300 0.164 0.000 1.142 237 D CA -1.082 53.054 54.000 0.226 0.000 0.872 237 D CB 1.819 42.747 40.800 0.213 0.000 1.173 237 D HN 0.283 nan 8.370 nan 0.000 0.467 238 P HA -0.158 nan 4.420 nan 0.000 0.218 238 P C 1.499 178.862 177.300 0.104 0.000 1.146 238 P CA 0.317 63.422 63.100 0.009 0.000 0.813 238 P CB 0.235 31.783 31.700 -0.254 0.000 0.778 239 V N 0.100 120.042 119.914 0.046 0.000 2.568 239 V HA -0.241 3.879 4.120 -0.001 0.000 0.253 239 V C 1.793 177.884 176.094 -0.005 0.000 1.072 239 V CA 1.953 64.260 62.300 0.011 0.000 1.084 239 V CB -0.972 30.852 31.823 0.003 0.000 0.676 239 V HN 0.162 nan 8.190 nan 0.000 0.469 240 N N -0.510 118.182 118.700 -0.015 0.000 2.396 240 N HA -0.077 4.662 4.740 -0.001 0.000 0.180 240 N C 1.605 176.989 175.510 -0.210 0.000 1.028 240 N CA 1.392 54.356 53.050 -0.142 0.000 0.893 240 N CB -0.236 38.109 38.487 -0.237 0.000 0.967 240 N HN 0.549 nan 8.380 nan 0.000 0.440 241 F N 1.921 121.791 119.950 -0.133 0.000 2.234 241 F HA -0.049 4.477 4.527 -0.001 0.000 0.299 241 F C 2.256 177.986 175.800 -0.116 0.000 1.087 241 F CA 0.962 58.882 58.000 -0.133 0.000 1.340 241 F CB -0.099 38.795 39.000 -0.177 0.000 1.031 241 F HN -0.074 nan 8.300 nan 0.000 0.500 242 K N 0.258 120.683 120.400 0.041 0.000 2.147 242 K HA -0.109 4.210 4.320 -0.001 0.000 0.205 242 K C 1.928 178.492 176.600 -0.060 0.000 1.049 242 K CA 1.148 57.425 56.287 -0.016 0.000 0.936 242 K CB -0.326 32.143 32.500 -0.052 0.000 0.722 242 K HN 0.297 nan 8.250 nan 0.000 0.446 243 L N 0.317 121.441 121.223 -0.165 0.000 2.072 243 L HA -0.124 4.216 4.340 -0.001 0.000 0.205 243 L C 2.320 179.151 176.870 -0.065 0.000 1.079 243 L CA 0.410 55.069 54.840 -0.303 0.000 0.752 243 L CB -0.403 41.322 42.059 -0.557 0.000 0.906 243 L HN 0.139 nan 8.230 nan 0.000 0.436 244 L N -0.595 120.589 121.223 -0.064 0.000 2.093 244 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 244 L C 2.544 179.432 176.870 0.031 0.000 1.085 244 L CA 1.618 56.443 54.840 -0.026 0.000 0.755 244 L CB -0.511 41.502 42.059 -0.076 0.000 0.904 244 L HN 0.053 nan 8.230 nan 0.000 0.435 245 S N -1.205 114.524 115.700 0.048 0.000 2.370 245 S HA -0.273 4.196 4.470 -0.001 0.000 0.226 245 S C 1.944 176.622 174.600 0.130 0.000 1.033 245 S CA 1.473 59.721 58.200 0.081 0.000 1.011 245 S CB -0.575 62.666 63.200 0.068 0.000 0.852 245 S HN 0.775 nan 8.310 nan 0.000 0.457 246 H N 0.450 119.553 119.070 0.055 0.000 2.353 246 H HA -0.058 4.497 4.556 -0.001 0.000 0.300 246 H C 2.096 177.484 175.328 0.100 0.000 1.090 246 H CA 1.817 57.922 56.048 0.096 0.000 1.327 246 H CB -0.728 29.098 29.762 0.107 0.000 1.383 246 H HN 0.372 nan 8.280 nan 0.000 0.508 247 C N 0.014 119.312 119.300 -0.003 0.000 2.435 247 C HA 0.006 4.465 4.460 -0.001 0.000 0.279 247 C C 2.941 177.884 174.990 -0.079 0.000 1.321 247 C CA 0.563 59.530 59.018 -0.085 0.000 1.752 247 C CB -1.080 26.680 27.740 0.032 0.000 1.959 247 C HN 0.554 nan 8.230 nan 0.000 0.500 248 L N 0.067 121.286 121.223 -0.005 0.000 2.046 248 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 248 L C 2.620 179.501 176.870 0.018 0.000 1.077 248 L CA 1.339 56.206 54.840 0.046 0.000 0.747 248 L CB -0.534 41.602 42.059 0.128 0.000 0.896 248 L HN 0.370 nan 8.230 nan 0.000 0.432 249 L N -0.896 120.334 121.223 0.012 0.000 2.017 249 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 249 L C 2.525 179.246 176.870 -0.248 0.000 1.073 249 L CA 1.136 55.971 54.840 -0.008 0.000 0.745 249 L CB -0.400 41.721 42.059 0.103 0.000 0.894 249 L HN 0.107 nan 8.230 nan 0.000 0.432 250 V N -0.640 119.097 119.914 -0.296 0.000 2.407 250 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 250 V C 2.523 178.418 176.094 -0.332 0.000 1.055 250 V CA 2.249 64.340 62.300 -0.350 0.000 1.049 250 V CB -0.737 30.880 31.823 -0.343 0.000 0.662 250 V HN 0.493 nan 8.190 nan 0.000 0.455 251 T N 0.460 114.871 114.554 -0.239 0.000 2.708 251 T HA -0.119 4.230 4.350 -0.001 0.000 0.266 251 T C 1.885 176.423 174.700 -0.270 0.000 1.037 251 T CA 1.515 63.493 62.100 -0.203 0.000 1.146 251 T CB -0.281 68.518 68.868 -0.115 0.000 0.865 251 T HN 0.305 nan 8.240 nan 0.000 0.435 252 L N 0.725 121.788 121.223 -0.268 0.000 2.056 252 L HA -0.063 4.277 4.340 -0.001 0.000 0.207 252 L C 3.073 179.650 176.870 -0.488 0.000 1.078 252 L CA 1.128 55.809 54.840 -0.265 0.000 0.749 252 L CB -0.714 41.312 42.059 -0.054 0.000 0.901 252 L HN 0.243 nan 8.230 nan 0.000 0.433 253 A N 0.198 122.477 122.820 -0.901 0.000 1.908 253 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 253 A C 2.434 179.693 177.584 -0.542 0.000 1.181 253 A CA 1.790 53.135 52.037 -1.153 0.000 0.627 253 A CB -0.638 17.607 19.000 -1.259 0.000 0.818 253 A HN 0.405 nan 8.150 nan 0.000 0.445 254 A N -2.342 120.198 122.820 -0.466 0.000 2.167 254 A HA -0.029 4.290 4.320 -0.001 0.000 0.214 254 A C 1.789 179.051 177.584 -0.537 0.000 1.151 254 A CA 1.175 52.945 52.037 -0.446 0.000 0.735 254 A CB -0.526 18.192 19.000 -0.470 0.000 0.802 254 A HN 0.665 nan 8.150 nan 0.000 0.467 255 H N -1.787 117.068 119.070 -0.358 0.000 2.874 255 H HA 0.330 4.885 4.556 -0.001 0.000 0.264 255 H C -0.219 175.003 175.328 -0.178 0.000 1.007 255 H CA 0.187 56.042 56.048 -0.321 0.000 1.207 255 H CB 0.543 29.934 29.762 -0.618 0.000 1.487 255 H HN 0.294 nan 8.280 nan 0.000 0.505 256 L N 3.290 124.478 121.223 -0.059 0.000 2.709 256 L HA 0.197 4.536 4.340 -0.001 0.000 0.236 256 L C -1.575 175.319 176.870 0.040 0.000 1.266 256 L CA -1.338 53.514 54.840 0.020 0.000 0.987 256 L CB 1.431 43.537 42.059 0.078 0.000 1.306 256 L HN -0.046 nan 8.230 nan 0.000 0.467 257 P HA -0.177 nan 4.420 nan 0.000 0.216 257 P C 1.324 178.661 177.300 0.062 0.000 1.153 257 P CA 1.290 64.404 63.100 0.024 0.000 0.848 257 P CB 0.519 32.216 31.700 -0.004 0.000 0.787 258 A N -0.222 122.631 122.820 0.055 0.000 1.975 258 A HA -0.072 4.247 4.320 -0.001 0.000 0.215 258 A C 2.092 179.721 177.584 0.076 0.000 1.170 258 A CA 1.124 53.195 52.037 0.056 0.000 0.656 258 A CB -0.837 18.187 19.000 0.040 0.000 0.821 258 A HN 0.067 nan 8.150 nan 0.000 0.449 259 E N -1.147 119.112 120.200 0.099 0.000 2.216 259 E HA 0.049 4.398 4.350 -0.001 0.000 0.192 259 E C 0.232 176.920 176.600 0.146 0.000 0.988 259 E CA 0.254 56.720 56.400 0.110 0.000 0.834 259 E CB -0.152 29.618 29.700 0.118 0.000 0.772 259 E HN 0.510 nan 8.360 nan 0.000 0.479 260 F N 2.443 122.403 119.950 0.018 0.000 2.659 260 F HA 0.105 4.631 4.527 -0.001 0.000 0.360 260 F C 0.384 176.207 175.800 0.038 0.000 1.218 260 F CA -0.422 57.588 58.000 0.016 0.000 1.317 260 F CB -0.601 38.382 39.000 -0.028 0.000 1.697 260 F HN -0.195 nan 8.300 nan 0.000 0.637 261 T N 0.571 115.068 114.554 -0.095 0.000 2.816 261 T HA 0.270 4.620 4.350 -0.001 0.000 0.282 261 T C -1.546 173.056 174.700 -0.162 0.000 0.993 261 T CA -1.612 60.440 62.100 -0.080 0.000 0.994 261 T CB 1.303 70.151 68.868 -0.033 0.000 1.025 261 T HN 0.096 nan 8.240 nan 0.000 0.529 262 P HA -0.065 nan 4.420 nan 0.000 0.216 262 P C 1.650 178.893 177.300 -0.095 0.000 1.153 262 P CA 1.671 64.727 63.100 -0.074 0.000 0.858 262 P CB -0.322 31.354 31.700 -0.041 0.000 0.789 263 A N -0.860 121.918 122.820 -0.071 0.000 1.898 263 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 263 A C 2.335 179.886 177.584 -0.055 0.000 1.181 263 A CA 1.700 53.704 52.037 -0.054 0.000 0.620 263 A CB -1.600 17.380 19.000 -0.033 0.000 0.819 263 A HN 0.040 nan 8.150 nan 0.000 0.442 264 V N -0.635 119.230 119.914 -0.082 0.000 2.453 264 V HA -0.255 3.865 4.120 -0.001 0.000 0.247 264 V C 2.348 178.378 176.094 -0.107 0.000 1.048 264 V CA 2.118 64.376 62.300 -0.071 0.000 1.049 264 V CB -1.019 30.769 31.823 -0.059 0.000 0.672 264 V HN 0.843 nan 8.190 nan 0.000 0.457 265 H N 0.344 119.129 119.070 -0.474 0.000 2.289 265 H HA -0.249 4.306 4.556 -0.001 0.000 0.296 265 H C 2.258 177.504 175.328 -0.137 0.000 1.091 265 H CA 1.700 57.434 56.048 -0.523 0.000 1.274 265 H CB 0.080 29.434 29.762 -0.680 0.000 1.364 265 H HN 0.426 nan 8.280 nan 0.000 0.490 266 A N -0.022 122.787 122.820 -0.018 0.000 1.902 266 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 266 A C 2.595 180.206 177.584 0.046 0.000 1.181 266 A CA 1.782 53.802 52.037 -0.028 0.000 0.623 266 A CB -0.736 18.227 19.000 -0.062 0.000 0.818 266 A HN 0.505 nan 8.150 nan 0.000 0.443 267 S N -0.169 115.558 115.700 0.044 0.000 2.382 267 S HA -0.073 4.396 4.470 -0.001 0.000 0.228 267 S C 1.805 176.489 174.600 0.139 0.000 1.027 267 S CA 1.385 59.627 58.200 0.071 0.000 0.991 267 S CB -0.410 62.812 63.200 0.038 0.000 0.823 267 S HN 0.489 nan 8.310 nan 0.000 0.469 268 L N 1.000 122.323 121.223 0.168 0.000 2.093 268 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 268 L C 2.357 179.398 176.870 0.285 0.000 1.085 268 L CA 1.299 56.299 54.840 0.267 0.000 0.755 268 L CB -0.460 41.783 42.059 0.308 0.000 0.904 268 L HN 0.252 nan 8.230 nan 0.000 0.435 269 D N 0.125 120.671 120.400 0.243 0.000 2.117 269 D HA -0.194 4.446 4.640 -0.001 0.000 0.197 269 D C 2.154 178.534 176.300 0.133 0.000 0.987 269 D CA 1.320 55.441 54.000 0.202 0.000 0.829 269 D CB 0.187 41.105 40.800 0.197 0.000 0.961 269 D HN 0.095 nan 8.370 nan 0.000 0.460 270 K N -0.810 119.664 120.400 0.124 0.000 2.097 270 K HA -0.124 4.195 4.320 -0.001 0.000 0.206 270 K C 2.033 178.694 176.600 0.103 0.000 1.049 270 K CA 0.870 57.210 56.287 0.088 0.000 0.933 270 K CB -0.314 32.235 32.500 0.081 0.000 0.717 270 K HN 0.217 nan 8.250 nan 0.000 0.442 271 F N 1.814 121.771 119.950 0.011 0.000 2.146 271 F HA -0.120 4.406 4.527 -0.002 0.000 0.298 271 F C 1.673 177.459 175.800 -0.024 0.000 1.096 271 F CA 1.269 59.260 58.000 -0.015 0.000 1.275 271 F CB -0.216 38.773 39.000 -0.018 0.000 1.008 271 F HN -0.133 nan 8.300 nan 0.000 0.480 272 L N -0.074 121.063 121.223 -0.144 0.000 2.217 272 L HA -0.089 4.251 4.340 -0.001 0.000 0.211 272 L C 2.758 179.504 176.870 -0.206 0.000 1.107 272 L CA 0.886 55.566 54.840 -0.268 0.000 0.783 272 L CB -1.123 40.916 42.059 -0.032 0.000 0.919 272 L HN 0.249 nan 8.230 nan 0.000 0.442 273 A N -0.422 122.331 122.820 -0.112 0.000 1.933 273 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 273 A C 2.513 179.995 177.584 -0.170 0.000 1.175 273 A CA 2.042 54.012 52.037 -0.112 0.000 0.628 273 A CB -0.506 18.456 19.000 -0.062 0.000 0.814 273 A HN 0.374 nan 8.150 nan 0.000 0.444 274 S N -0.403 115.184 115.700 -0.187 0.000 2.368 274 S HA -0.113 4.356 4.470 -0.001 0.000 0.224 274 S C 1.878 176.319 174.600 -0.265 0.000 1.029 274 S CA 1.315 59.400 58.200 -0.192 0.000 0.988 274 S CB -0.472 62.650 63.200 -0.130 0.000 0.838 274 S HN 0.337 nan 8.310 nan 0.000 0.462 275 V N 1.802 121.476 119.914 -0.400 0.000 2.287 275 V HA -0.181 3.938 4.120 -0.001 0.000 0.248 275 V C 2.474 178.381 176.094 -0.312 0.000 1.053 275 V CA 1.948 64.011 62.300 -0.395 0.000 1.027 275 V CB -0.924 30.572 31.823 -0.544 0.000 0.646 275 V HN 0.432 nan 8.190 nan 0.000 0.447 276 S N -0.546 114.982 115.700 -0.287 0.000 2.368 276 S HA -0.213 4.256 4.470 -0.001 0.000 0.225 276 S C 2.078 176.417 174.600 -0.435 0.000 1.030 276 S CA 1.977 59.975 58.200 -0.337 0.000 0.999 276 S CB -0.416 62.670 63.200 -0.190 0.000 0.844 276 S HN 0.689 nan 8.310 nan 0.000 0.459 277 T N 1.902 116.268 114.554 -0.313 0.000 2.746 277 T HA -0.054 4.295 4.350 -0.001 0.000 0.267 277 T C 1.920 176.453 174.700 -0.278 0.000 1.039 277 T CA 1.161 63.091 62.100 -0.284 0.000 1.142 277 T CB -0.383 68.361 68.868 -0.207 0.000 0.866 277 T HN 0.171 nan 8.240 nan 0.000 0.444 278 V N 1.518 121.284 119.914 -0.247 0.000 2.343 278 V HA -0.097 4.023 4.120 -0.001 0.000 0.247 278 V C 2.423 178.381 176.094 -0.227 0.000 1.051 278 V CA 1.447 63.628 62.300 -0.198 0.000 1.036 278 V CB -0.567 31.158 31.823 -0.163 0.000 0.654 278 V HN 0.464 nan 8.190 nan 0.000 0.451 279 L N 0.489 121.513 121.223 -0.332 0.000 2.275 279 L HA -0.083 4.256 4.340 -0.001 0.000 0.215 279 L C 2.166 178.786 176.870 -0.416 0.000 1.119 279 L CA 1.792 56.407 54.840 -0.375 0.000 0.790 279 L CB -0.668 41.072 42.059 -0.531 0.000 0.919 279 L HN 0.589 nan 8.230 nan 0.000 0.443 280 T N -5.454 108.771 114.554 -0.548 0.000 3.092 280 T HA 0.044 4.394 4.350 -0.001 0.000 0.258 280 T C 1.671 176.220 174.700 -0.253 0.000 1.031 280 T CA 0.357 62.090 62.100 -0.612 0.000 0.925 280 T CB 0.175 68.455 68.868 -0.979 0.000 1.036 280 T HN 0.275 nan 8.240 nan 0.000 0.544 281 S N 1.974 117.581 115.700 -0.156 0.000 2.447 281 S HA 0.022 4.491 4.470 -0.001 0.000 0.233 281 S C 1.513 176.113 174.600 0.001 0.000 1.006 281 S CA 0.270 58.418 58.200 -0.087 0.000 0.957 281 S CB -0.431 62.717 63.200 -0.086 0.000 0.773 281 S HN 0.537 nan 8.310 nan 0.000 0.507 282 K N -0.396 120.039 120.400 0.058 0.000 2.440 282 K HA 0.241 4.561 4.320 -0.001 0.000 0.206 282 K C 0.175 176.815 176.600 0.068 0.000 1.025 282 K CA -0.243 56.080 56.287 0.061 0.000 1.135 282 K CB 0.037 32.559 32.500 0.036 0.000 0.856 282 K HN 0.286 nan 8.250 nan 0.000 0.502 283 Y N 1.306 121.542 120.300 -0.107 0.000 2.293 283 Y HA -0.033 4.517 4.550 -0.001 0.000 0.291 283 Y C 1.115 177.009 175.900 -0.010 0.000 1.137 283 Y CA 1.050 59.094 58.100 -0.092 0.000 1.202 283 Y CB 0.295 38.705 38.460 -0.083 0.000 0.990 283 Y HN -0.039 nan 8.280 nan 0.000 0.537 284 R N 0.000 120.588 120.500 0.146 0.000 2.786 284 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 284 R CA 0.000 56.157 56.100 0.095 0.000 0.921 284 R CB 0.000 30.346 30.300 0.077 0.000 0.687 284 R HN 0.000 nan 8.270 nan 0.000 0.535