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 2gms_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHMINYPLAS STWDDLEYKA IQSVLDSKMF TMGEYVKQYE TQFAKTFGSK DATA SEQUENCE YAVMVSSGST ANLLMIAALF FTKKPRLKKG DEIIVPAVSW STTYYPLQQY DATA SEQUENCE GLRVKFVDID INTLNIDIES LKEAVTDSTK AILTVNLLGN PNNFDEINKI DATA SEQUENCE IGGRDIILLE DNCESMGATF NNKCAGTFGL MGTFSSFYSH HIATMEGGCI DATA SEQUENCE VTDDEEIYHI LLCIRAHGWT RNLPKKNKVT GVKSDDQFEE SFKFVLPGYN DATA SEQUENCE VRPLEMSGAI GIEQLKKLPR FISVRRKNAE YFLDKFKDHP YLDVQQETGE DATA SEQUENCE SSWFGFSFII KKDSGVIRKQ LVENLNSAGI ECRPIVTGNF LKNTDVLKYF DATA SEQUENCE DYTVHNNVDN AEYLDKNGLF VGNHQIELFD EIDYLREVLK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 10.569 3.960 11.016 0.000 0.244 -1 G C 0.000 174.981 174.900 0.134 0.000 0.946 -1 G CA 0.000 45.149 45.100 0.082 0.000 0.502 0 H N 1.110 120.186 119.070 0.011 0.000 3.067 0 H HA 0.192 11.359 4.556 11.018 0.000 0.241 0 H C 1.489 176.834 175.328 0.029 0.000 0.961 0 H CA 0.344 56.404 56.048 0.021 0.000 1.123 0 H CB -0.075 29.701 29.762 0.022 0.000 1.448 0 H HN 0.545 nan 8.280 nan 0.000 0.457 1 M N 1.985 121.441 119.600 -0.240 0.000 2.573 1 M HA -0.142 10.948 4.480 11.016 0.000 0.184 1 M C -1.350 174.989 176.300 0.064 0.000 0.953 1 M CA 0.509 55.765 55.300 -0.074 0.000 0.592 1 M CB -1.276 31.298 32.600 -0.043 0.000 1.151 1 M HN 0.169 nan 8.290 nan 0.000 0.850 2 I N 0.330 120.984 120.570 0.140 0.000 2.466 2 I HA 0.304 11.083 4.170 11.016 0.000 0.289 2 I C 0.838 177.059 176.117 0.173 0.000 1.026 2 I CA -0.406 61.007 61.300 0.189 0.000 1.078 2 I CB 1.683 39.823 38.000 0.234 0.000 1.249 2 I HN 0.318 nan 8.210 nan 0.000 0.429 3 N N 4.073 122.888 118.700 0.192 0.000 2.395 3 N HA -0.008 11.341 4.740 11.016 0.000 0.175 3 N C -0.316 175.353 175.510 0.266 0.000 1.029 3 N CA 0.867 54.023 53.050 0.176 0.000 0.897 3 N CB 0.736 39.334 38.487 0.186 0.000 0.991 3 N HN 0.624 nan 8.380 nan 0.000 0.441 4 Y N 1.408 121.804 120.300 0.159 0.000 2.325 4 Y HA 0.291 11.452 4.550 11.018 0.000 0.336 4 Y C -2.854 173.128 175.900 0.136 0.000 1.130 4 Y CA -1.993 56.203 58.100 0.160 0.000 1.264 4 Y CB 2.003 40.589 38.460 0.209 0.000 1.128 4 Y HN -0.071 nan 8.280 nan 0.000 0.469 5 P HA 0.220 nan 4.420 nan 0.000 0.281 5 P C 0.311 177.806 177.300 0.325 0.000 1.249 5 P CA -0.339 62.910 63.100 0.249 0.000 0.810 5 P CB 2.352 34.090 31.700 0.064 0.000 1.008 6 L N 0.401 121.729 121.223 0.174 0.000 2.109 6 L HA 0.043 10.992 4.340 11.016 0.000 0.207 6 L C 1.379 178.380 176.870 0.217 0.000 1.086 6 L CA 1.330 56.254 54.840 0.140 0.000 0.760 6 L CB -0.394 41.733 42.059 0.114 0.000 0.910 6 L HN 0.444 nan 8.230 nan 0.000 0.437 7 A N -1.130 121.746 122.820 0.093 0.000 2.346 7 A HA 0.739 11.669 4.320 11.016 0.000 0.313 7 A C -0.446 176.968 177.584 -0.283 0.000 1.140 7 A CA 0.041 52.023 52.037 -0.091 0.000 0.826 7 A CB 1.564 20.492 19.000 -0.120 0.000 1.332 7 A HN 0.128 nan 8.150 nan 0.000 0.457 8 S N -0.751 114.712 115.700 -0.394 0.000 2.587 8 S HA 0.642 11.722 4.470 11.016 0.000 0.269 8 S C -0.533 173.863 174.600 -0.339 0.000 1.154 8 S CA 0.065 58.045 58.200 -0.365 0.000 0.824 8 S CB 0.953 63.834 63.200 -0.533 0.000 1.118 8 S HN 1.796 nan 8.310 nan 0.000 0.462 9 S N 0.234 115.820 115.700 -0.191 0.000 2.586 9 S HA 0.540 11.620 4.470 11.016 0.000 0.274 9 S C 0.985 175.486 174.600 -0.164 0.000 1.281 9 S CA 0.199 58.300 58.200 -0.165 0.000 1.035 9 S CB 0.659 63.791 63.200 -0.113 0.000 0.962 9 S HN 1.325 nan 8.310 nan 0.000 0.512 10 T N 1.111 115.597 114.554 -0.114 0.000 3.092 10 T HA 0.307 11.267 4.350 11.016 0.000 0.258 10 T C -0.193 174.750 174.700 0.405 0.000 1.031 10 T CA -0.529 61.577 62.100 0.010 0.000 0.925 10 T CB -0.197 68.667 68.868 -0.006 0.000 1.036 10 T HN 0.487 nan 8.240 nan 0.000 0.544 11 W N 3.370 124.715 121.300 0.074 0.000 2.436 11 W HA 0.651 11.922 4.660 11.019 0.000 0.347 11 W C 0.012 176.629 176.519 0.163 0.000 1.136 11 W CA -1.550 55.859 57.345 0.107 0.000 1.286 11 W CB 0.985 30.455 29.460 0.016 0.000 1.253 11 W HN 0.259 nan 8.180 nan 0.000 0.617 12 D N -1.201 119.439 120.400 0.400 0.000 2.846 12 D HA 0.167 11.417 4.640 11.016 0.000 0.273 12 D C 0.502 177.010 176.300 0.347 0.000 1.145 12 D CA -0.393 53.795 54.000 0.314 0.000 1.091 12 D CB 0.338 41.259 40.800 0.201 0.000 1.364 12 D HN 0.155 nan 8.370 nan 0.000 0.613 13 D N -0.510 120.028 120.400 0.230 0.000 2.182 13 D HA -0.075 11.174 4.640 11.016 0.000 0.201 13 D C 2.093 178.487 176.300 0.157 0.000 0.986 13 D CA 0.761 54.883 54.000 0.203 0.000 0.847 13 D CB 0.055 40.915 40.800 0.100 0.000 0.942 13 D HN 0.310 nan 8.370 nan 0.000 0.467 14 L N 0.687 121.963 121.223 0.088 0.000 2.012 14 L HA -0.217 10.733 4.340 11.016 0.000 0.210 14 L C 2.333 179.150 176.870 -0.088 0.000 1.073 14 L CA 1.306 56.150 54.840 0.007 0.000 0.748 14 L CB -0.367 41.690 42.059 -0.003 0.000 0.891 14 L HN -0.075 nan 8.230 nan 0.000 0.431 15 E N -0.833 119.253 120.200 -0.190 0.000 2.106 15 E HA -0.188 10.772 4.350 11.016 0.000 0.192 15 E C 1.974 178.267 176.600 -0.512 0.000 0.984 15 E CA 1.165 57.234 56.400 -0.552 0.000 0.806 15 E CB -0.301 28.684 29.700 -1.191 0.000 0.750 15 E HN 0.425 nan 8.360 nan 0.000 0.458 16 Y N 0.938 121.137 120.300 -0.169 0.000 2.224 16 Y HA -0.124 11.036 4.550 11.016 0.000 0.289 16 Y C 2.110 177.962 175.900 -0.081 0.000 1.146 16 Y CA 1.145 59.200 58.100 -0.075 0.000 1.182 16 Y CB 0.015 38.493 38.460 0.030 0.000 0.983 16 Y HN -0.079 nan 8.280 nan 0.000 0.524 17 K N -0.229 120.209 120.400 0.064 0.000 2.097 17 K HA -0.157 10.773 4.320 11.016 0.000 0.206 17 K C 2.321 178.887 176.600 -0.057 0.000 1.049 17 K CA 0.979 57.275 56.287 0.015 0.000 0.933 17 K CB -0.284 32.222 32.500 0.011 0.000 0.717 17 K HN 0.294 nan 8.250 nan 0.000 0.442 18 A N 1.247 123.985 122.820 -0.136 0.000 1.930 18 A HA -0.129 10.800 4.320 11.016 0.000 0.217 18 A C 2.038 179.477 177.584 -0.242 0.000 1.175 18 A CA 1.184 53.092 52.037 -0.215 0.000 0.627 18 A CB -0.451 18.383 19.000 -0.276 0.000 0.815 18 A HN 0.182 nan 8.150 nan 0.000 0.443 19 I N -0.897 119.546 120.570 -0.212 0.000 2.252 19 I HA -0.258 10.521 4.170 11.016 0.000 0.245 19 I C 2.707 178.792 176.117 -0.053 0.000 1.102 19 I CA 1.605 62.818 61.300 -0.145 0.000 1.385 19 I CB -0.229 37.698 38.000 -0.120 0.000 1.064 19 I HN 0.344 nan 8.210 nan 0.000 0.414 20 Q N 0.734 120.522 119.800 -0.020 0.000 2.096 20 Q HA -0.227 10.722 4.340 11.016 0.000 0.204 20 Q C 2.363 178.365 176.000 0.005 0.000 0.982 20 Q CA 2.336 58.150 55.803 0.018 0.000 0.850 20 Q CB -0.455 28.302 28.738 0.030 0.000 0.901 20 Q HN 0.425 nan 8.270 nan 0.000 0.422 21 S N -1.388 114.289 115.700 -0.039 0.000 2.383 21 S HA -0.124 10.955 4.470 11.016 0.000 0.229 21 S C 1.868 176.436 174.600 -0.054 0.000 1.030 21 S CA 1.443 59.618 58.200 -0.042 0.000 1.002 21 S CB -0.381 62.785 63.200 -0.055 0.000 0.829 21 S HN 0.277 nan 8.310 nan 0.000 0.467 22 V N 1.829 121.674 119.914 -0.115 0.000 2.453 22 V HA -0.061 10.669 4.120 11.016 0.000 0.247 22 V C 2.473 178.597 176.094 0.050 0.000 1.048 22 V CA 1.590 63.843 62.300 -0.078 0.000 1.049 22 V CB -0.641 31.126 31.823 -0.093 0.000 0.672 22 V HN 0.486 nan 8.190 nan 0.000 0.457 23 L N -0.149 121.176 121.223 0.170 0.000 2.012 23 L HA -0.205 10.744 4.340 11.016 0.000 0.210 23 L C 2.423 179.392 176.870 0.165 0.000 1.073 23 L CA 1.793 56.821 54.840 0.312 0.000 0.748 23 L CB -0.785 41.383 42.059 0.180 0.000 0.891 23 L HN 0.362 nan 8.230 nan 0.000 0.431 24 D N -0.439 120.006 120.400 0.075 0.000 2.144 24 D HA -0.159 11.091 4.640 11.016 0.000 0.199 24 D C 2.334 178.631 176.300 -0.005 0.000 0.984 24 D CA 1.671 55.695 54.000 0.040 0.000 0.834 24 D CB -0.141 40.678 40.800 0.033 0.000 0.955 24 D HN 0.351 nan 8.370 nan 0.000 0.465 25 S N 0.218 115.891 115.700 -0.046 0.000 2.453 25 S HA -0.127 10.953 4.470 11.016 0.000 0.231 25 S C 1.013 175.485 174.600 -0.213 0.000 1.005 25 S CA 0.549 58.695 58.200 -0.090 0.000 0.949 25 S CB -0.015 63.157 63.200 -0.048 0.000 0.774 25 S HN 0.030 nan 8.310 nan 0.000 0.510 26 K N -0.463 119.714 120.400 -0.371 0.000 3.349 26 K HA -0.175 10.755 4.320 11.016 0.000 0.310 26 K C -0.504 175.531 176.600 -0.942 0.000 1.267 26 K CA 1.320 57.245 56.287 -0.603 0.000 0.920 26 K CB -2.612 29.790 32.500 -0.164 0.000 1.240 26 K HN 0.591 nan 8.250 nan 0.000 0.453 27 M N 0.560 119.653 119.600 -0.844 0.000 2.060 27 M HA 0.317 11.406 4.480 11.016 0.000 0.342 27 M C 0.502 176.513 176.300 -0.481 0.000 1.031 27 M CA -0.313 54.683 55.300 -0.507 0.000 0.981 27 M CB 0.313 32.802 32.600 -0.186 0.000 1.376 27 M HN -0.028 nan 8.290 nan 0.000 0.397 28 F N -0.703 119.278 119.950 0.052 0.000 2.664 28 F HA 0.051 11.187 4.527 11.016 0.000 0.296 28 F C 1.717 177.549 175.800 0.053 0.000 1.125 28 F CA -0.322 57.704 58.000 0.044 0.000 1.444 28 F CB 0.056 39.076 39.000 0.033 0.000 1.114 28 F HN 0.352 nan 8.300 nan 0.000 0.576 29 T N -0.479 114.184 114.554 0.182 0.000 2.897 29 T HA 0.208 11.168 4.350 11.016 0.000 0.294 29 T C 0.106 174.880 174.700 0.123 0.000 1.004 29 T CA -0.945 61.244 62.100 0.149 0.000 1.106 29 T CB 1.225 70.180 68.868 0.145 0.000 0.949 29 T HN 0.204 nan 8.240 nan 0.000 0.520 30 M N 2.937 122.609 119.600 0.120 0.000 2.273 30 M HA 0.169 11.259 4.480 11.016 0.000 0.424 30 M C 0.405 176.770 176.300 0.109 0.000 1.461 30 M CA 1.238 56.606 55.300 0.113 0.000 0.819 30 M CB -0.791 31.873 32.600 0.106 0.000 2.023 30 M HN 1.072 nan 8.290 nan 0.000 0.510 31 G N 3.978 112.843 108.800 0.107 0.000 3.400 31 G HA2 0.171 10.741 3.960 11.016 0.000 0.167 31 G HA3 0.171 10.741 3.960 11.016 0.000 0.167 31 G C -0.041 174.896 174.900 0.061 0.000 1.196 31 G CA 0.124 45.270 45.100 0.077 0.000 1.174 31 G HN 0.696 nan 8.290 nan 0.000 0.681 32 E N -0.198 120.008 120.200 0.010 0.000 2.051 32 E HA -0.121 10.839 4.350 11.016 0.000 0.192 32 E C 2.067 178.595 176.600 -0.120 0.000 0.991 32 E CA 1.584 57.929 56.400 -0.091 0.000 0.799 32 E CB -0.225 29.344 29.700 -0.218 0.000 0.748 32 E HN 0.443 nan 8.360 nan 0.000 0.449 33 Y N 0.680 121.000 120.300 0.033 0.000 2.181 33 Y HA -0.217 10.943 4.550 11.016 0.000 0.288 33 Y C 2.412 178.365 175.900 0.089 0.000 1.146 33 Y CA 0.880 59.006 58.100 0.044 0.000 1.164 33 Y CB -0.522 37.943 38.460 0.010 0.000 0.982 33 Y HN -0.103 nan 8.280 nan 0.000 0.515 34 V N 0.204 120.252 119.914 0.224 0.000 2.343 34 V HA -0.328 10.402 4.120 11.016 0.000 0.247 34 V C 2.380 178.605 176.094 0.218 0.000 1.051 34 V CA 2.129 64.554 62.300 0.209 0.000 1.036 34 V CB -0.523 31.391 31.823 0.153 0.000 0.654 34 V HN 0.332 nan 8.190 nan 0.000 0.451 35 K N -0.559 119.926 120.400 0.141 0.000 2.097 35 K HA -0.222 10.708 4.320 11.016 0.000 0.206 35 K C 2.274 178.936 176.600 0.103 0.000 1.049 35 K CA 1.600 57.955 56.287 0.113 0.000 0.933 35 K CB -0.083 32.461 32.500 0.074 0.000 0.717 35 K HN 0.542 nan 8.250 nan 0.000 0.442 36 Q N -0.811 119.041 119.800 0.086 0.000 2.046 36 Q HA -0.217 10.733 4.340 11.016 0.000 0.200 36 Q C 1.963 178.053 176.000 0.150 0.000 0.975 36 Q CA 1.730 57.579 55.803 0.077 0.000 0.836 36 Q CB -0.275 28.488 28.738 0.041 0.000 0.896 36 Q HN 0.384 nan 8.270 nan 0.000 0.428 37 Y N 2.080 122.433 120.300 0.088 0.000 2.114 37 Y HA -0.270 10.888 4.550 11.014 0.000 0.282 37 Y C 1.779 177.764 175.900 0.142 0.000 1.165 37 Y CA 1.963 60.135 58.100 0.119 0.000 1.148 37 Y CB -0.112 38.421 38.460 0.121 0.000 0.972 37 Y HN 0.113 nan 8.280 nan 0.000 0.504 38 E N -0.979 119.252 120.200 0.052 0.000 2.085 38 E HA -0.197 10.763 4.350 11.016 0.000 0.194 38 E C 2.079 178.675 176.600 -0.006 0.000 0.994 38 E CA 1.897 58.278 56.400 -0.031 0.000 0.801 38 E CB -0.281 29.471 29.700 0.087 0.000 0.743 38 E HN 0.464 nan 8.360 nan 0.000 0.453 39 T N 1.019 115.582 114.554 0.017 0.000 2.708 39 T HA -0.152 10.807 4.350 11.016 0.000 0.266 39 T C 1.822 176.494 174.700 -0.045 0.000 1.037 39 T CA 0.949 63.043 62.100 -0.009 0.000 1.146 39 T CB -0.106 68.761 68.868 -0.002 0.000 0.865 39 T HN 0.030 nan 8.240 nan 0.000 0.435 40 Q N 0.038 119.808 119.800 -0.049 0.000 2.124 40 Q HA 0.040 10.990 4.340 11.016 0.000 0.202 40 Q C 1.994 177.898 176.000 -0.160 0.000 0.977 40 Q CA 1.167 56.914 55.803 -0.093 0.000 0.850 40 Q CB -0.669 28.039 28.738 -0.050 0.000 0.901 40 Q HN 0.562 nan 8.270 nan 0.000 0.429 41 F N 0.799 120.550 119.950 -0.332 0.000 2.075 41 F HA -0.239 10.896 4.527 11.013 0.000 0.297 41 F C 2.171 177.863 175.800 -0.181 0.000 1.113 41 F CA 1.543 59.342 58.000 -0.334 0.000 1.218 41 F CB -0.247 38.434 39.000 -0.531 0.000 0.984 41 F HN 0.095 nan 8.300 nan 0.000 0.472 42 A N 0.023 122.900 122.820 0.095 0.000 1.883 42 A HA -0.249 10.681 4.320 11.016 0.000 0.217 42 A C 2.317 179.841 177.584 -0.099 0.000 1.186 42 A CA 1.859 53.910 52.037 0.023 0.000 0.624 42 A CB -0.854 18.116 19.000 -0.049 0.000 0.822 42 A HN 0.349 nan 8.150 nan 0.000 0.444 43 K N -0.817 119.493 120.400 -0.149 0.000 2.103 43 K HA -0.143 10.787 4.320 11.016 0.000 0.207 43 K C 2.043 178.478 176.600 -0.275 0.000 1.048 43 K CA 1.924 58.099 56.287 -0.186 0.000 0.930 43 K CB -0.444 31.960 32.500 -0.160 0.000 0.716 43 K HN 0.538 nan 8.250 nan 0.000 0.444 44 T N 0.168 114.461 114.554 -0.435 0.000 2.777 44 T HA -0.090 10.869 4.350 11.016 0.000 0.266 44 T C 1.441 175.627 174.700 -0.856 0.000 1.040 44 T CA 1.332 62.997 62.100 -0.725 0.000 1.141 44 T CB -0.184 68.034 68.868 -1.084 0.000 0.868 44 T HN 0.187 nan 8.240 nan 0.000 0.444 45 F N 0.413 120.189 119.950 -0.291 0.000 2.749 45 F HA 0.407 11.546 4.527 11.020 0.000 0.300 45 F C 1.750 177.460 175.800 -0.151 0.000 1.103 45 F CA -0.120 57.752 58.000 -0.212 0.000 1.342 45 F CB 0.139 38.998 39.000 -0.234 0.000 1.098 45 F HN 0.255 nan 8.300 nan 0.000 0.586 46 G N 1.463 110.226 108.800 -0.062 0.000 2.204 46 G HA2 -0.206 10.363 3.960 11.016 0.000 0.244 46 G HA3 -0.206 10.363 3.960 11.016 0.000 0.244 46 G C -0.017 174.838 174.900 -0.075 0.000 1.062 46 G CA 0.158 45.209 45.100 -0.082 0.000 0.798 46 G HN 0.494 nan 8.290 nan 0.000 0.496 47 S N -1.553 114.112 115.700 -0.059 0.000 2.664 47 S HA 0.755 11.834 4.470 11.016 0.000 0.304 47 S C 1.096 175.585 174.600 -0.185 0.000 1.099 47 S CA -0.355 57.800 58.200 -0.076 0.000 1.003 47 S CB 2.169 65.377 63.200 0.014 0.000 1.092 47 S HN 0.176 nan 8.310 nan 0.000 0.525 48 K N -0.456 119.765 120.400 -0.298 0.000 2.116 48 K HA 0.113 11.043 4.320 11.016 0.000 0.203 48 K C -0.515 175.545 176.600 -0.899 0.000 1.052 48 K CA 1.076 56.975 56.287 -0.647 0.000 0.952 48 K CB -0.079 31.852 32.500 -0.948 0.000 0.729 48 K HN 0.648 nan 8.250 nan 0.000 0.446 49 Y N -0.756 119.413 120.300 -0.219 0.000 2.545 49 Y HA 0.557 11.715 4.550 11.015 0.000 0.348 49 Y C -0.596 175.236 175.900 -0.115 0.000 1.002 49 Y CA -1.411 56.478 58.100 -0.350 0.000 1.039 49 Y CB 2.174 40.207 38.460 -0.711 0.000 1.271 49 Y HN -0.161 nan 8.280 nan 0.000 0.467 50 A N 1.199 124.090 122.820 0.117 0.000 2.455 50 A HA 0.827 11.757 4.320 11.016 0.000 0.300 50 A C -1.988 175.692 177.584 0.161 0.000 1.040 50 A CA -0.708 51.394 52.037 0.109 0.000 0.697 50 A CB 1.366 20.392 19.000 0.044 0.000 1.265 50 A HN 0.477 nan 8.150 nan 0.000 0.407 51 V N 3.346 123.323 119.914 0.104 0.000 2.443 51 V HA 0.416 11.145 4.120 11.016 0.000 0.293 51 V C -0.015 176.087 176.094 0.013 0.000 1.021 51 V CA -0.285 62.084 62.300 0.115 0.000 0.848 51 V CB 1.558 33.469 31.823 0.147 0.000 0.998 51 V HN 0.992 nan 8.190 nan 0.000 0.424 52 M N 6.465 126.085 119.600 0.034 0.000 2.211 52 M HA 0.629 11.718 4.480 11.016 0.000 0.356 52 M C -0.507 175.816 176.300 0.039 0.000 1.216 52 M CA -0.098 55.225 55.300 0.037 0.000 1.134 52 M CB 1.145 33.837 32.600 0.152 0.000 1.564 52 M HN 0.666 nan 8.290 nan 0.000 0.463 53 V N 1.562 121.489 119.914 0.022 0.000 3.155 53 V HA 0.591 11.320 4.120 11.016 0.000 0.313 53 V C 0.664 176.767 176.094 0.014 0.000 1.162 53 V CA -0.065 62.243 62.300 0.013 0.000 1.048 53 V CB 1.133 32.957 31.823 0.001 0.000 1.092 53 V HN 0.954 nan 8.190 nan 0.000 0.447 54 S N 0.152 115.854 115.700 0.003 0.000 2.447 54 S HA 0.075 11.155 4.470 11.016 0.000 0.233 54 S C 0.800 175.413 174.600 0.020 0.000 1.006 54 S CA 0.746 58.953 58.200 0.011 0.000 0.957 54 S CB -0.733 62.468 63.200 0.001 0.000 0.773 54 S HN 1.989 nan 8.310 nan 0.000 0.507 55 S N -1.982 113.721 115.700 0.005 0.000 2.611 55 S HA 0.677 11.757 4.470 11.016 0.000 0.268 55 S C 0.800 175.392 174.600 -0.013 0.000 1.156 55 S CA -0.493 57.705 58.200 -0.002 0.000 0.817 55 S CB 0.794 63.975 63.200 -0.031 0.000 1.122 55 S HN 0.239 nan 8.310 nan 0.000 0.466 56 G N 0.902 109.682 108.800 -0.034 0.000 2.443 56 G HA2 -0.026 10.543 3.960 11.016 0.000 0.219 56 G HA3 -0.026 10.543 3.960 11.016 0.000 0.219 56 G C 1.175 176.055 174.900 -0.034 0.000 1.131 56 G CA 0.995 46.078 45.100 -0.030 0.000 0.775 56 G HN 0.701 nan 8.290 nan 0.000 0.547 57 S N 0.493 116.172 115.700 -0.036 0.000 2.368 57 S HA -0.137 10.942 4.470 11.016 0.000 0.224 57 S C 2.685 177.270 174.600 -0.025 0.000 1.029 57 S CA 1.879 60.077 58.200 -0.003 0.000 0.988 57 S CB -0.405 62.816 63.200 0.035 0.000 0.838 57 S HN 0.697 nan 8.310 nan 0.000 0.462 58 T N 0.221 114.748 114.554 -0.045 0.000 3.055 58 T HA 0.270 11.229 4.350 11.016 0.000 0.265 58 T C 1.804 176.467 174.700 -0.061 0.000 1.111 58 T CA 0.765 62.815 62.100 -0.083 0.000 1.118 58 T CB -0.261 68.547 68.868 -0.099 0.000 0.909 58 T HN 0.298 nan 8.240 nan 0.000 0.501 59 A N 2.751 125.554 122.820 -0.029 0.000 1.873 59 A HA -0.099 10.831 4.320 11.016 0.000 0.215 59 A C 2.394 179.969 177.584 -0.016 0.000 1.186 59 A CA 1.548 53.580 52.037 -0.007 0.000 0.616 59 A CB -0.846 18.165 19.000 0.017 0.000 0.823 59 A HN 0.460 nan 8.150 nan 0.000 0.442 60 N N -0.177 118.505 118.700 -0.030 0.000 2.104 60 N HA -0.151 11.198 4.740 11.016 0.000 0.190 60 N C 1.597 177.084 175.510 -0.039 0.000 1.024 60 N CA 1.508 54.534 53.050 -0.041 0.000 0.853 60 N CB -0.617 37.839 38.487 -0.053 0.000 1.008 60 N HN 0.420 nan 8.380 nan 0.000 0.424 61 L N 0.454 121.650 121.223 -0.045 0.000 1.989 61 L HA -0.093 10.856 4.340 11.016 0.000 0.211 61 L C 1.827 178.665 176.870 -0.054 0.000 1.071 61 L CA 1.479 56.288 54.840 -0.051 0.000 0.749 61 L CB -0.720 41.252 42.059 -0.146 0.000 0.890 61 L HN 0.052 nan 8.230 nan 0.000 0.431 62 L N -1.092 120.105 121.223 -0.042 0.000 2.093 62 L HA -0.153 10.796 4.340 11.016 0.000 0.208 62 L C 2.545 179.417 176.870 0.004 0.000 1.085 62 L CA 2.057 56.909 54.840 0.020 0.000 0.755 62 L CB -0.762 41.319 42.059 0.038 0.000 0.904 62 L HN 0.453 nan 8.230 nan 0.000 0.435 63 M N -1.314 118.279 119.600 -0.012 0.000 2.108 63 M HA -0.244 10.846 4.480 11.016 0.000 0.261 63 M C 1.946 178.221 176.300 -0.042 0.000 1.066 63 M CA 1.847 57.141 55.300 -0.011 0.000 1.107 63 M CB -0.015 32.578 32.600 -0.011 0.000 1.356 63 M HN 0.116 nan 8.290 nan 0.000 0.406 64 I N 0.912 121.431 120.570 -0.085 0.000 2.286 64 I HA -0.130 10.649 4.170 11.016 0.000 0.245 64 I C 2.819 178.786 176.117 -0.249 0.000 1.104 64 I CA 1.400 62.627 61.300 -0.123 0.000 1.397 64 I CB -2.031 35.896 38.000 -0.121 0.000 1.072 64 I HN 0.384 nan 8.210 nan 0.000 0.417 65 A N 1.162 123.710 122.820 -0.454 0.000 1.908 65 A HA -0.181 10.748 4.320 11.016 0.000 0.218 65 A C 2.568 180.051 177.584 -0.168 0.000 1.181 65 A CA 2.145 53.828 52.037 -0.589 0.000 0.627 65 A CB -0.852 18.064 19.000 -0.139 0.000 0.818 65 A HN 0.411 nan 8.150 nan 0.000 0.445 66 A N -0.226 122.604 122.820 0.017 0.000 1.986 66 A HA -0.098 10.831 4.320 11.016 0.000 0.220 66 A C 2.070 179.665 177.584 0.019 0.000 1.171 66 A CA 1.564 53.667 52.037 0.110 0.000 0.640 66 A CB -0.647 18.409 19.000 0.093 0.000 0.811 66 A HN 0.521 nan 8.150 nan 0.000 0.451 67 L N -2.284 118.907 121.223 -0.053 0.000 2.275 67 L HA -0.111 10.838 4.340 11.016 0.000 0.215 67 L C 1.923 178.598 176.870 -0.325 0.000 1.119 67 L CA 0.791 55.535 54.840 -0.159 0.000 0.790 67 L CB -0.428 41.511 42.059 -0.201 0.000 0.919 67 L HN 0.366 nan 8.230 nan 0.000 0.443 68 F N -1.523 118.142 119.950 -0.476 0.000 2.743 68 F HA 0.039 11.175 4.527 11.015 0.000 0.297 68 F C 1.535 177.020 175.800 -0.525 0.000 1.131 68 F CA 0.662 58.315 58.000 -0.578 0.000 1.426 68 F CB -0.124 38.339 39.000 -0.894 0.000 1.116 68 F HN -0.058 nan 8.300 nan 0.000 0.583 69 F N -0.614 119.431 119.950 0.157 0.000 2.678 69 F HA 0.133 11.269 4.527 11.015 0.000 0.305 69 F C 1.226 177.059 175.800 0.054 0.000 1.090 69 F CA -0.562 57.500 58.000 0.103 0.000 1.272 69 F CB -0.564 38.495 39.000 0.097 0.000 1.060 69 F HN -0.288 nan 8.300 nan 0.000 0.576 70 T N -1.787 112.848 114.554 0.135 0.000 2.900 70 T HA 0.067 11.026 4.350 11.016 0.000 0.307 70 T C 1.365 176.112 174.700 0.079 0.000 1.065 70 T CA -0.727 61.423 62.100 0.083 0.000 1.105 70 T CB 1.148 70.028 68.868 0.021 0.000 0.979 70 T HN -0.025 nan 8.240 nan 0.000 0.544 71 K N 0.708 121.147 120.400 0.065 0.000 2.074 71 K HA -0.101 10.828 4.320 11.016 0.000 0.209 71 K C 0.944 177.569 176.600 0.042 0.000 1.048 71 K CA 1.484 57.805 56.287 0.057 0.000 0.926 71 K CB -0.188 32.340 32.500 0.046 0.000 0.713 71 K HN 0.667 nan 8.250 nan 0.000 0.444 72 K N 1.656 122.070 120.400 0.023 0.000 2.414 72 K HA 0.196 11.125 4.320 11.016 0.000 0.251 72 K C -2.672 173.918 176.600 -0.017 0.000 1.037 72 K CA -2.223 54.067 56.287 0.005 0.000 0.980 72 K CB 1.285 33.784 32.500 -0.001 0.000 1.280 72 K HN -0.233 nan 8.250 nan 0.000 0.451 73 P HA -0.024 nan 4.420 nan 0.000 0.262 73 P C -0.164 177.053 177.300 -0.138 0.000 1.182 73 P CA 0.212 63.261 63.100 -0.085 0.000 0.761 73 P CB 0.707 32.353 31.700 -0.089 0.000 0.795 74 R N 1.948 122.334 120.500 -0.190 0.000 2.127 74 R HA 0.168 11.117 4.340 11.016 0.000 0.217 74 R C 0.634 176.764 176.300 -0.283 0.000 1.074 74 R CA 0.696 56.680 56.100 -0.192 0.000 0.991 74 R CB -0.006 30.207 30.300 -0.144 0.000 0.895 74 R HN 0.437 nan 8.270 nan 0.000 0.450 75 L N 0.653 121.570 121.223 -0.510 0.000 2.350 75 L HA 0.447 11.397 4.340 11.016 0.000 0.260 75 L C -0.884 175.473 176.870 -0.854 0.000 1.015 75 L CA -1.031 53.404 54.840 -0.676 0.000 0.821 75 L CB 2.293 43.796 42.059 -0.927 0.000 1.370 75 L HN -0.035 nan 8.230 nan 0.000 0.416 76 K N 0.384 120.489 120.400 -0.493 0.000 2.509 76 K HA 0.490 11.420 4.320 11.016 0.000 0.266 76 K C -1.296 175.371 176.600 0.112 0.000 0.987 76 K CA -1.098 55.096 56.287 -0.155 0.000 0.868 76 K CB 2.084 34.553 32.500 -0.053 0.000 1.421 76 K HN 0.293 nan 8.250 nan 0.000 0.444 77 K N 0.214 120.783 120.400 0.282 0.000 2.524 77 K HA -0.003 10.927 4.320 11.016 0.000 0.279 77 K C 0.795 177.470 176.600 0.124 0.000 0.993 77 K CA 2.043 58.467 56.287 0.229 0.000 1.030 77 K CB 0.158 32.753 32.500 0.159 0.000 0.891 77 K HN 0.968 nan 8.250 nan 0.000 0.488 78 G N 2.630 111.498 108.800 0.114 0.000 2.199 78 G HA2 -0.219 10.351 3.960 11.016 0.000 0.254 78 G HA3 -0.219 10.351 3.960 11.016 0.000 0.254 78 G C -0.129 174.807 174.900 0.061 0.000 0.982 78 G CA 0.084 45.230 45.100 0.077 0.000 0.632 78 G HN 0.657 nan 8.290 nan 0.000 0.529 79 D N 0.981 121.415 120.400 0.055 0.000 2.414 79 D HA 0.386 11.636 4.640 11.016 0.000 0.242 79 D C 0.594 176.914 176.300 0.032 0.000 1.129 79 D CA 0.066 54.077 54.000 0.020 0.000 0.885 79 D CB 0.873 41.655 40.800 -0.031 0.000 1.198 79 D HN 0.496 nan 8.370 nan 0.000 0.437 80 E N 1.558 121.769 120.200 0.017 0.000 2.259 80 E HA 0.337 11.296 4.350 11.016 0.000 0.281 80 E C -0.827 175.776 176.600 0.004 0.000 1.037 80 E CA -0.413 55.999 56.400 0.020 0.000 0.854 80 E CB 0.721 30.430 29.700 0.016 0.000 1.051 80 E HN 0.384 nan 8.360 nan 0.000 0.409 81 I N 5.256 125.830 120.570 0.007 0.000 2.498 81 I HA 0.385 11.164 4.170 11.016 0.000 0.290 81 I C -1.141 174.952 176.117 -0.039 0.000 1.032 81 I CA -0.718 60.574 61.300 -0.013 0.000 1.073 81 I CB 1.164 39.164 38.000 -0.000 0.000 1.251 81 I HN 0.539 nan 8.210 nan 0.000 0.426 82 I N 7.671 128.213 120.570 -0.047 0.000 2.428 82 I HA 0.531 11.310 4.170 11.016 0.000 0.296 82 I C -0.602 175.470 176.117 -0.074 0.000 0.985 82 I CA -0.689 60.573 61.300 -0.063 0.000 1.260 82 I CB 1.760 39.727 38.000 -0.054 0.000 1.389 82 I HN 0.444 nan 8.210 nan 0.000 0.484 83 V N 3.734 123.595 119.914 -0.088 0.000 3.049 83 V HA 0.675 11.404 4.120 11.016 0.000 0.309 83 V C -2.890 173.243 176.094 0.065 0.000 1.148 83 V CA -2.128 60.148 62.300 -0.041 0.000 0.990 83 V CB 1.826 33.625 31.823 -0.040 0.000 1.039 83 V HN 0.450 nan 8.190 nan 0.000 0.430 84 P HA 0.400 nan 4.420 nan 0.000 0.276 84 P C 0.382 177.866 177.300 0.307 0.000 1.252 84 P CA -0.022 63.163 63.100 0.141 0.000 0.802 84 P CB 1.695 33.429 31.700 0.057 0.000 1.035 85 A N 1.327 124.303 122.820 0.262 0.000 2.208 85 A HA 0.152 11.082 4.320 11.016 0.000 0.209 85 A C 0.657 178.364 177.584 0.204 0.000 1.161 85 A CA 0.771 52.959 52.037 0.251 0.000 0.782 85 A CB -0.389 18.685 19.000 0.123 0.000 0.816 85 A HN 0.380 nan 8.150 nan 0.000 0.477 86 V N -0.026 119.999 119.914 0.184 0.000 2.407 86 V HA 0.677 11.406 4.120 11.016 0.000 0.291 86 V C -0.102 176.062 176.094 0.116 0.000 1.018 86 V CA 0.077 62.462 62.300 0.142 0.000 0.842 86 V CB 0.973 32.842 31.823 0.077 0.000 0.996 86 V HN 0.358 nan 8.190 nan 0.000 0.426 87 S N 3.953 119.729 115.700 0.127 0.000 2.671 87 S HA 0.412 11.491 4.470 11.016 0.000 0.270 87 S C -1.993 172.620 174.600 0.023 0.000 1.166 87 S CA -0.615 57.574 58.200 -0.018 0.000 0.868 87 S CB 0.983 64.025 63.200 -0.263 0.000 1.190 87 S HN 0.755 nan 8.310 nan 0.000 0.494 88 W N 2.080 123.222 121.300 -0.263 0.000 2.237 88 W HA 0.304 4.964 4.660 0.001 0.000 0.335 88 W C 1.515 177.844 176.519 -0.317 0.000 1.230 88 W CA 0.333 57.547 57.345 -0.219 0.000 1.253 88 W CB 1.422 30.753 29.460 -0.214 0.000 1.129 88 W HN 0.984 nan 8.180 nan 0.000 0.590 89 S N 0.572 115.531 115.700 -1.236 0.000 2.383 89 S HA -0.273 10.806 4.470 11.016 0.000 0.229 89 S C 1.560 175.514 174.600 -1.077 0.000 1.030 89 S CA 2.103 59.696 58.200 -1.012 0.000 1.002 89 S CB -1.086 61.597 63.200 -0.861 0.000 0.829 89 S HN 0.625 nan 8.310 nan 0.000 0.467 90 T N -2.032 112.131 114.554 -0.652 0.000 3.160 90 T HA 0.110 11.070 4.350 11.016 0.000 0.257 90 T C 1.382 175.930 174.700 -0.254 0.000 1.147 90 T CA 0.967 62.895 62.100 -0.286 0.000 1.064 90 T CB -0.685 68.226 68.868 0.073 0.000 0.949 90 T HN 0.401 nan 8.240 nan 0.000 0.526 91 T N 0.831 115.105 114.554 -0.466 0.000 2.978 91 T HA 0.101 11.060 4.350 11.016 0.000 0.262 91 T C 1.052 175.440 174.700 -0.519 0.000 1.063 91 T CA 0.798 62.582 62.100 -0.527 0.000 1.140 91 T CB -0.266 68.111 68.868 -0.818 0.000 0.886 91 T HN 0.550 nan 8.240 nan 0.000 0.470 92 Y N -0.193 119.915 120.300 -0.321 0.000 2.262 92 Y HA 0.162 11.310 4.550 10.997 0.000 0.295 92 Y C 2.115 178.143 175.900 0.213 0.000 1.121 92 Y CA -0.096 57.938 58.100 -0.110 0.000 1.144 92 Y CB -0.991 37.263 38.460 -0.343 0.000 1.043 92 Y HN 0.291 nan 8.280 nan 0.000 0.528 93 Y N 0.269 120.757 120.300 0.314 0.000 2.102 93 Y HA -0.245 10.915 4.550 11.017 0.000 0.280 93 Y C -0.402 175.534 175.900 0.061 0.000 1.178 93 Y CA 0.774 58.993 58.100 0.197 0.000 1.146 93 Y CB -2.069 36.459 38.460 0.113 0.000 0.968 93 Y HN 0.154 nan 8.280 nan 0.000 0.504 94 P HA -0.200 nan 4.420 nan 0.000 0.217 94 P C 1.371 178.791 177.300 0.201 0.000 1.148 94 P CA 1.550 64.765 63.100 0.192 0.000 0.828 94 P CB -0.178 31.594 31.700 0.121 0.000 0.783 95 L N -0.797 120.519 121.223 0.155 0.000 2.046 95 L HA -0.207 10.743 4.340 11.016 0.000 0.208 95 L C 2.786 179.680 176.870 0.040 0.000 1.077 95 L CA 1.572 56.497 54.840 0.140 0.000 0.747 95 L CB -1.259 40.908 42.059 0.180 0.000 0.896 95 L HN 0.060 nan 8.230 nan 0.000 0.432 96 Q N 0.704 120.416 119.800 -0.147 0.000 2.046 96 Q HA -0.231 10.719 4.340 11.016 0.000 0.200 96 Q C 2.125 177.996 176.000 -0.215 0.000 0.975 96 Q CA 1.734 57.285 55.803 -0.420 0.000 0.836 96 Q CB -0.080 28.062 28.738 -0.993 0.000 0.896 96 Q HN 0.581 nan 8.270 nan 0.000 0.428 97 Q N -1.049 118.670 119.800 -0.136 0.000 2.291 97 Q HA -0.155 10.794 4.340 11.016 0.000 0.206 97 Q C 0.851 176.622 176.000 -0.381 0.000 0.976 97 Q CA 1.214 56.893 55.803 -0.207 0.000 0.875 97 Q CB 0.013 28.673 28.738 -0.129 0.000 0.927 97 Q HN 0.416 nan 8.270 nan 0.000 0.450 98 Y N -0.967 119.240 120.300 -0.156 0.000 2.485 98 Y HA 0.256 11.414 4.550 11.012 0.000 0.260 98 Y C 1.221 177.038 175.900 -0.138 0.000 1.173 98 Y CA 0.192 58.128 58.100 -0.274 0.000 1.252 98 Y CB 0.846 39.010 38.460 -0.495 0.000 1.123 98 Y HN 0.119 nan 8.280 nan 0.000 0.524 99 G N 1.089 109.881 108.800 -0.013 0.000 2.221 99 G HA2 -0.292 10.278 3.960 11.016 0.000 0.265 99 G HA3 -0.292 10.278 3.960 11.016 0.000 0.265 99 G C -0.090 174.879 174.900 0.115 0.000 1.041 99 G CA 0.071 45.192 45.100 0.034 0.000 0.807 99 G HN 0.290 nan 8.290 nan 0.000 0.502 100 L N -1.010 120.297 121.223 0.139 0.000 2.421 100 L HA 0.565 11.515 4.340 11.016 0.000 0.263 100 L C 1.183 178.129 176.870 0.126 0.000 1.122 100 L CA -1.046 53.886 54.840 0.153 0.000 0.804 100 L CB 1.068 43.228 42.059 0.169 0.000 1.150 100 L HN 0.240 nan 8.230 nan 0.000 0.457 101 R N 1.127 121.694 120.500 0.112 0.000 2.202 101 R HA 0.446 11.395 4.340 11.016 0.000 0.334 101 R C -1.396 174.969 176.300 0.110 0.000 1.036 101 R CA -0.500 55.671 56.100 0.119 0.000 0.878 101 R CB 0.946 31.299 30.300 0.088 0.000 1.067 101 R HN 0.409 nan 8.270 nan 0.000 0.457 102 V N 5.467 125.477 119.914 0.160 0.000 2.383 102 V HA 0.242 10.971 4.120 11.016 0.000 0.275 102 V C 0.047 176.145 176.094 0.007 0.000 1.036 102 V CA -0.472 61.858 62.300 0.049 0.000 0.889 102 V CB 1.277 33.138 31.823 0.063 0.000 0.985 102 V HN 0.684 nan 8.190 nan 0.000 0.459 103 K N 5.192 125.541 120.400 -0.084 0.000 2.389 103 K HA 0.465 11.394 4.320 11.016 0.000 0.261 103 K C -1.132 175.423 176.600 -0.076 0.000 1.014 103 K CA -0.518 55.771 56.287 0.004 0.000 0.920 103 K CB 0.592 33.119 32.500 0.045 0.000 1.149 103 K HN 0.477 nan 8.250 nan 0.000 0.444 104 F N 3.108 123.153 119.950 0.159 0.000 2.456 104 F HA 0.175 11.307 4.527 11.009 0.000 0.358 104 F C 0.293 176.163 175.800 0.117 0.000 1.095 104 F CA -0.365 57.707 58.000 0.120 0.000 1.216 104 F CB 1.145 40.203 39.000 0.097 0.000 1.125 104 F HN 0.063 nan 8.300 nan 0.000 0.549 105 V N 3.102 123.164 119.914 0.247 0.000 2.555 105 V HA 0.186 10.916 4.120 11.016 0.000 0.302 105 V C -0.173 176.016 176.094 0.157 0.000 1.038 105 V CA -1.008 61.392 62.300 0.167 0.000 0.887 105 V CB 1.803 33.650 31.823 0.040 0.000 0.991 105 V HN 0.597 nan 8.190 nan 0.000 0.434 106 D N 2.375 122.862 120.400 0.145 0.000 2.362 106 D HA 0.201 11.451 4.640 11.016 0.000 0.238 106 D C 0.072 176.414 176.300 0.071 0.000 1.212 106 D CA 0.173 54.236 54.000 0.106 0.000 0.902 106 D CB 0.762 41.620 40.800 0.097 0.000 1.180 106 D HN 0.532 nan 8.370 nan 0.000 0.445 107 I N -1.464 119.143 120.570 0.060 0.000 2.918 107 I HA 0.388 11.168 4.170 11.016 0.000 0.316 107 I C 0.216 176.350 176.117 0.029 0.000 1.001 107 I CA -0.928 60.393 61.300 0.035 0.000 1.142 107 I CB 1.124 39.146 38.000 0.038 0.000 1.356 107 I HN 0.103 nan 8.210 nan 0.000 0.524 108 D N 2.201 122.606 120.400 0.009 0.000 2.277 108 D HA 0.118 11.367 4.640 11.016 0.000 0.249 108 D C 0.570 176.888 176.300 0.029 0.000 1.134 108 D CA -0.175 53.830 54.000 0.009 0.000 0.863 108 D CB 1.616 42.407 40.800 -0.015 0.000 1.143 108 D HN 0.693 nan 8.370 nan 0.000 0.458 109 I N 4.434 125.029 120.570 0.041 0.000 2.756 109 I HA -0.183 10.596 4.170 11.016 0.000 0.262 109 I C 1.636 177.799 176.117 0.077 0.000 1.225 109 I CA 0.747 62.089 61.300 0.070 0.000 1.472 109 I CB -0.035 38.008 38.000 0.071 0.000 1.094 109 I HN 0.371 nan 8.210 nan 0.000 0.454 110 N N -0.518 118.216 118.700 0.056 0.000 2.258 110 N HA -0.065 11.284 4.740 11.016 0.000 0.183 110 N C 1.855 177.401 175.510 0.061 0.000 1.029 110 N CA 1.937 55.027 53.050 0.067 0.000 0.857 110 N CB -0.562 37.958 38.487 0.056 0.000 1.008 110 N HN 0.429 nan 8.380 nan 0.000 0.433 111 T N -0.643 113.926 114.554 0.025 0.000 3.043 111 T HA 0.176 11.135 4.350 11.016 0.000 0.263 111 T C 1.319 176.009 174.700 -0.016 0.000 1.094 111 T CA 0.318 62.414 62.100 -0.007 0.000 1.127 111 T CB -0.029 68.809 68.868 -0.050 0.000 0.905 111 T HN 0.260 nan 8.240 nan 0.000 0.490 112 L N -1.130 120.095 121.223 0.004 0.000 5.044 112 L HA -0.174 10.776 4.340 11.016 0.000 0.412 112 L C -0.042 176.811 176.870 -0.029 0.000 0.971 112 L CA 0.454 55.299 54.840 0.007 0.000 1.411 112 L CB -2.210 39.863 42.059 0.024 0.000 1.884 112 L HN 0.370 nan 8.230 nan 0.000 0.631 113 N N 0.422 119.084 118.700 -0.063 0.000 2.448 113 N HA 0.461 11.811 4.740 11.016 0.000 0.274 113 N C 0.072 175.531 175.510 -0.084 0.000 1.239 113 N CA -0.571 52.418 53.050 -0.103 0.000 0.982 113 N CB 1.190 39.572 38.487 -0.175 0.000 1.199 113 N HN 0.126 nan 8.380 nan 0.000 0.576 114 I N 0.722 121.230 120.570 -0.104 0.000 2.845 114 I HA -0.177 10.602 4.170 11.016 0.000 0.296 114 I C 0.173 176.242 176.117 -0.080 0.000 1.216 114 I CA 0.219 61.473 61.300 -0.077 0.000 1.438 114 I CB 0.228 38.174 38.000 -0.091 0.000 1.342 114 I HN 0.424 nan 8.210 nan 0.000 0.577 115 D N 7.168 127.544 120.400 -0.041 0.000 2.382 115 D HA 0.028 11.278 4.640 11.016 0.000 0.259 115 D C 1.219 177.486 176.300 -0.056 0.000 1.224 115 D CA -0.163 53.816 54.000 -0.035 0.000 0.894 115 D CB 0.711 41.513 40.800 0.002 0.000 1.127 115 D HN 0.312 nan 8.370 nan 0.000 0.487 116 I N 3.654 124.181 120.570 -0.071 0.000 2.226 116 I HA -0.206 10.574 4.170 11.016 0.000 0.245 116 I C 1.988 178.072 176.117 -0.056 0.000 1.100 116 I CA 1.201 62.453 61.300 -0.081 0.000 1.374 116 I CB -0.749 37.199 38.000 -0.086 0.000 1.057 116 I HN 0.593 nan 8.210 nan 0.000 0.413 117 E N 0.513 120.694 120.200 -0.032 0.000 2.077 117 E HA -0.141 10.818 4.350 11.016 0.000 0.193 117 E C 2.307 178.902 176.600 -0.008 0.000 0.989 117 E CA 1.215 57.607 56.400 -0.014 0.000 0.800 117 E CB -0.436 29.265 29.700 0.002 0.000 0.746 117 E HN 0.361 nan 8.360 nan 0.000 0.452 118 S N 1.176 116.875 115.700 -0.002 0.000 2.402 118 S HA -0.099 10.981 4.470 11.016 0.000 0.229 118 S C 1.922 176.424 174.600 -0.165 0.000 1.021 118 S CA 0.551 58.754 58.200 0.004 0.000 0.974 118 S CB -0.211 63.028 63.200 0.065 0.000 0.800 118 S HN 0.119 nan 8.310 nan 0.000 0.484 119 L N 2.023 123.169 121.223 -0.129 0.000 2.046 119 L HA -0.059 10.890 4.340 11.016 0.000 0.208 119 L C 1.976 178.759 176.870 -0.145 0.000 1.077 119 L CA 1.817 56.564 54.840 -0.155 0.000 0.747 119 L CB -0.524 41.467 42.059 -0.114 0.000 0.896 119 L HN 0.096 nan 8.230 nan 0.000 0.432 120 K N -0.531 119.812 120.400 -0.094 0.000 2.044 120 K HA -0.204 10.725 4.320 11.016 0.000 0.210 120 K C 1.983 178.545 176.600 -0.063 0.000 1.049 120 K CA 2.007 58.257 56.287 -0.062 0.000 0.927 120 K CB -0.177 32.304 32.500 -0.032 0.000 0.713 120 K HN 0.439 nan 8.250 nan 0.000 0.443 121 E N -0.133 120.026 120.200 -0.068 0.000 2.152 121 E HA -0.114 10.845 4.350 11.016 0.000 0.192 121 E C 1.981 178.516 176.600 -0.109 0.000 0.983 121 E CA 0.900 57.292 56.400 -0.012 0.000 0.818 121 E CB -0.014 29.779 29.700 0.155 0.000 0.758 121 E HN 0.323 nan 8.360 nan 0.000 0.467 122 A N 1.516 124.081 122.820 -0.424 0.000 2.015 122 A HA -0.022 10.907 4.320 11.016 0.000 0.219 122 A C 1.499 178.992 177.584 -0.151 0.000 1.163 122 A CA 0.344 52.103 52.037 -0.463 0.000 0.646 122 A CB -0.123 18.501 19.000 -0.627 0.000 0.806 122 A HN 0.029 nan 8.150 nan 0.000 0.448 123 V N 1.669 121.515 119.914 -0.113 0.000 2.572 123 V HA 0.392 11.121 4.120 11.016 0.000 0.291 123 V C 0.811 176.889 176.094 -0.025 0.000 1.039 123 V CA 0.519 62.785 62.300 -0.058 0.000 1.055 123 V CB 0.578 32.370 31.823 -0.052 0.000 0.969 123 V HN 0.670 nan 8.190 nan 0.000 0.482 124 T N 0.023 114.570 114.554 -0.012 0.000 2.693 124 T HA 0.352 11.311 4.350 11.016 0.000 0.278 124 T C 0.420 175.119 174.700 -0.002 0.000 0.994 124 T CA -0.659 61.441 62.100 0.000 0.000 1.033 124 T CB 1.661 70.537 68.868 0.012 0.000 1.342 124 T HN 0.418 nan 8.240 nan 0.000 0.538 125 D N 0.304 120.705 120.400 0.002 0.000 2.347 125 D HA 0.083 11.332 4.640 11.016 0.000 0.215 125 D C 1.827 178.126 176.300 -0.002 0.000 0.976 125 D CA 0.610 54.609 54.000 -0.001 0.000 0.884 125 D CB -0.015 40.786 40.800 0.001 0.000 0.915 125 D HN 0.427 nan 8.370 nan 0.000 0.526 126 S N -0.329 115.372 115.700 0.001 0.000 2.470 126 S HA -0.013 11.066 4.470 11.016 0.000 0.225 126 S C 0.794 175.392 174.600 -0.003 0.000 1.006 126 S CA 0.267 58.468 58.200 0.002 0.000 0.934 126 S CB 0.243 63.449 63.200 0.009 0.000 0.778 126 S HN 0.183 nan 8.310 nan 0.000 0.517 127 T N 3.188 117.738 114.554 -0.006 0.000 2.829 127 T HA 0.098 11.057 4.350 11.016 0.000 0.293 127 T C 0.946 175.635 174.700 -0.020 0.000 0.970 127 T CA 0.131 62.223 62.100 -0.013 0.000 1.168 127 T CB 0.577 69.433 68.868 -0.019 0.000 0.911 127 T HN 0.089 nan 8.240 nan 0.000 0.535 128 K N 1.241 121.627 120.400 -0.025 0.000 2.335 128 K HA 0.423 11.353 4.320 11.016 0.000 0.195 128 K C 0.670 177.246 176.600 -0.041 0.000 1.058 128 K CA 0.194 56.459 56.287 -0.037 0.000 0.988 128 K CB 0.709 33.180 32.500 -0.049 0.000 0.880 128 K HN 0.680 nan 8.250 nan 0.000 0.513 129 A N 0.801 123.600 122.820 -0.035 0.000 2.604 129 A HA 0.687 11.617 4.320 11.016 0.000 0.295 129 A C -1.494 176.072 177.584 -0.031 0.000 1.067 129 A CA -0.687 51.330 52.037 -0.034 0.000 0.683 129 A CB 1.152 20.127 19.000 -0.041 0.000 1.281 129 A HN 0.067 nan 8.150 nan 0.000 0.407 130 I N 1.532 122.085 120.570 -0.027 0.000 2.439 130 I HA 0.347 11.127 4.170 11.016 0.000 0.285 130 I C -1.079 175.020 176.117 -0.029 0.000 1.021 130 I CA -0.626 60.655 61.300 -0.031 0.000 1.091 130 I CB 1.866 39.849 38.000 -0.029 0.000 1.242 130 I HN 0.533 nan 8.210 nan 0.000 0.439 131 L N 8.032 129.228 121.223 -0.045 0.000 2.272 131 L HA 0.452 11.402 4.340 11.016 0.000 0.284 131 L C 0.447 177.276 176.870 -0.068 0.000 1.045 131 L CA 0.120 54.927 54.840 -0.055 0.000 0.842 131 L CB 0.794 42.808 42.059 -0.075 0.000 1.224 131 L HN 0.682 nan 8.230 nan 0.000 0.430 132 T N 1.776 116.303 114.554 -0.045 0.000 2.899 132 T HA 0.697 11.657 4.350 11.016 0.000 0.284 132 T C -0.131 174.518 174.700 -0.086 0.000 1.004 132 T CA -0.695 61.366 62.100 -0.064 0.000 1.043 132 T CB 1.517 70.363 68.868 -0.037 0.000 1.013 132 T HN 0.328 nan 8.240 nan 0.000 0.518 133 V N 2.647 122.490 119.914 -0.117 0.000 2.577 133 V HA 0.380 11.110 4.120 11.016 0.000 0.303 133 V C -0.602 175.406 176.094 -0.142 0.000 1.042 133 V CA -1.164 61.053 62.300 -0.138 0.000 0.872 133 V CB 1.862 33.590 31.823 -0.157 0.000 0.998 133 V HN 0.910 nan 8.190 nan 0.000 0.423 134 N N 4.315 122.932 118.700 -0.139 0.000 2.469 134 N HA 0.327 11.676 4.740 11.016 0.000 0.239 134 N C -0.613 174.802 175.510 -0.158 0.000 1.053 134 N CA -0.366 52.598 53.050 -0.143 0.000 0.937 134 N CB 1.685 40.112 38.487 -0.099 0.000 1.163 134 N HN 0.472 nan 8.380 nan 0.000 0.509 135 L N 3.144 124.277 121.223 -0.150 0.000 2.367 135 L HA 0.168 11.118 4.340 11.016 0.000 0.275 135 L C 1.193 177.988 176.870 -0.125 0.000 1.129 135 L CA 0.240 54.995 54.840 -0.143 0.000 0.839 135 L CB 0.220 42.217 42.059 -0.103 0.000 1.133 135 L HN 0.535 nan 8.230 nan 0.000 0.453 136 L N 4.846 125.985 121.223 -0.140 0.000 4.179 136 L HA -0.333 10.616 4.340 11.016 0.000 0.418 136 L C 1.104 178.010 176.870 0.060 0.000 1.168 136 L CA 0.582 55.422 54.840 0.001 0.000 0.972 136 L CB -2.284 39.842 42.059 0.113 0.000 2.005 136 L HN 1.080 nan 8.230 nan 0.000 0.935 137 G N -1.383 107.406 108.800 -0.018 0.000 2.218 137 G HA2 -0.275 10.294 3.960 11.016 0.000 0.216 137 G HA3 -0.275 10.294 3.960 11.016 0.000 0.216 137 G C 0.005 174.802 174.900 -0.172 0.000 0.994 137 G CA 0.194 45.286 45.100 -0.014 0.000 0.637 137 G HN 0.394 nan 8.290 nan 0.000 0.505 138 N N 2.560 121.132 118.700 -0.213 0.000 2.414 138 N HA 0.538 11.887 4.740 11.016 0.000 0.256 138 N C -2.131 173.279 175.510 -0.167 0.000 1.029 138 N CA -1.760 51.148 53.050 -0.235 0.000 0.948 138 N CB 1.824 40.156 38.487 -0.259 0.000 1.102 138 N HN 0.186 nan 8.380 nan 0.000 0.496 139 P HA 0.075 nan 4.420 nan 0.000 0.274 139 P C -0.540 176.554 177.300 -0.343 0.000 1.237 139 P CA -0.173 62.852 63.100 -0.124 0.000 0.793 139 P CB 0.878 32.600 31.700 0.035 0.000 0.977 140 N N 1.298 119.599 118.700 -0.664 0.000 2.483 140 N HA 0.056 11.405 4.740 11.016 0.000 0.269 140 N C 0.293 175.023 175.510 -1.301 0.000 1.209 140 N CA -0.264 52.212 53.050 -0.956 0.000 0.969 140 N CB 0.385 38.121 38.487 -1.252 0.000 1.173 140 N HN 0.404 nan 8.380 nan 0.000 0.475 141 N N 1.856 119.964 118.700 -0.986 0.000 2.508 141 N HA 0.040 11.390 4.740 11.016 0.000 0.253 141 N C 0.306 175.205 175.510 -1.018 0.000 1.145 141 N CA -0.022 52.405 53.050 -1.038 0.000 0.973 141 N CB -0.330 37.901 38.487 -0.426 0.000 1.305 141 N HN 0.401 nan 8.380 nan 0.000 0.506 142 F N 0.967 120.220 119.950 -1.162 0.000 2.333 142 F HA -0.121 11.014 4.527 11.013 0.000 0.300 142 F C 2.044 177.685 175.800 -0.265 0.000 1.083 142 F CA 0.561 58.156 58.000 -0.676 0.000 1.395 142 F CB 0.081 38.529 39.000 -0.920 0.000 1.056 142 F HN 0.406 nan 8.300 nan 0.000 0.529 143 D N 0.203 120.613 120.400 0.017 0.000 2.117 143 D HA -0.160 11.090 4.640 11.016 0.000 0.198 143 D C 2.104 178.438 176.300 0.057 0.000 0.982 143 D CA 1.283 55.389 54.000 0.177 0.000 0.828 143 D CB 0.033 41.034 40.800 0.335 0.000 0.967 143 D HN 0.026 nan 8.370 nan 0.000 0.464 144 E N 0.119 120.305 120.200 -0.024 0.000 2.072 144 E HA -0.100 10.859 4.350 11.016 0.000 0.191 144 E C 2.460 179.022 176.600 -0.064 0.000 0.985 144 E CA 0.419 56.792 56.400 -0.045 0.000 0.801 144 E CB -0.239 29.411 29.700 -0.084 0.000 0.750 144 E HN 0.490 nan 8.360 nan 0.000 0.452 145 I N 1.849 122.349 120.570 -0.116 0.000 2.226 145 I HA -0.267 10.512 4.170 11.016 0.000 0.245 145 I C 2.475 178.583 176.117 -0.015 0.000 1.100 145 I CA 0.912 62.157 61.300 -0.092 0.000 1.374 145 I CB -0.378 37.540 38.000 -0.137 0.000 1.057 145 I HN 0.148 nan 8.210 nan 0.000 0.413 146 N N 1.556 120.272 118.700 0.026 0.000 2.149 146 N HA -0.217 11.132 4.740 11.016 0.000 0.188 146 N C 1.734 177.266 175.510 0.037 0.000 1.019 146 N CA 1.385 54.471 53.050 0.059 0.000 0.857 146 N CB 0.088 38.639 38.487 0.107 0.000 0.997 146 N HN 0.392 nan 8.380 nan 0.000 0.426 147 K N 0.181 120.596 120.400 0.026 0.000 2.148 147 K HA -0.021 10.909 4.320 11.016 0.000 0.204 147 K C 2.107 178.710 176.600 0.005 0.000 1.050 147 K CA 0.719 57.017 56.287 0.019 0.000 0.942 147 K CB 0.100 32.609 32.500 0.017 0.000 0.724 147 K HN 0.237 nan 8.250 nan 0.000 0.446 148 I N 0.850 121.416 120.570 -0.007 0.000 2.286 148 I HA -0.229 10.550 4.170 11.016 0.000 0.245 148 I C 2.036 178.147 176.117 -0.010 0.000 1.104 148 I CA 1.110 62.400 61.300 -0.017 0.000 1.397 148 I CB -0.124 37.854 38.000 -0.036 0.000 1.072 148 I HN 0.040 nan 8.210 nan 0.000 0.417 149 I N 0.894 121.462 120.570 -0.003 0.000 2.454 149 I HA -0.163 10.616 4.170 11.016 0.000 0.254 149 I C 1.620 177.740 176.117 0.004 0.000 1.156 149 I CA 0.949 62.250 61.300 0.001 0.000 1.433 149 I CB -0.894 37.111 38.000 0.010 0.000 1.082 149 I HN 0.420 nan 8.210 nan 0.000 0.432 150 G N 1.076 109.882 108.800 0.009 0.000 2.421 150 G HA2 -0.203 10.367 3.960 11.016 0.000 0.300 150 G HA3 -0.203 10.367 3.960 11.016 0.000 0.300 150 G C 1.103 176.009 174.900 0.011 0.000 0.974 150 G CA 0.530 45.637 45.100 0.011 0.000 1.062 150 G HN 0.896 nan 8.290 nan 0.000 0.514 151 G N -1.376 107.433 108.800 0.014 0.000 2.234 151 G HA2 -0.333 10.237 3.960 11.016 0.000 0.260 151 G HA3 -0.333 10.237 3.960 11.016 0.000 0.260 151 G C 0.875 175.779 174.900 0.007 0.000 0.987 151 G CA 1.040 46.147 45.100 0.012 0.000 0.625 151 G HN 1.089 nan 8.290 nan 0.000 0.532 152 R N 0.491 120.994 120.500 0.004 0.000 2.893 152 R HA 0.340 11.290 4.340 11.016 0.000 0.279 152 R C -0.162 176.137 176.300 -0.002 0.000 1.076 152 R CA 0.355 56.455 56.100 -0.000 0.000 1.203 152 R CB 0.178 30.476 30.300 -0.003 0.000 1.137 152 R HN 0.213 nan 8.270 nan 0.000 0.541 153 D N 1.114 121.510 120.400 -0.007 0.000 2.564 153 D HA 0.231 11.481 4.640 11.016 0.000 0.226 153 D C -0.885 175.405 176.300 -0.016 0.000 1.149 153 D CA -0.077 53.916 54.000 -0.011 0.000 0.994 153 D CB -0.246 40.547 40.800 -0.013 0.000 1.029 153 D HN 0.275 nan 8.370 nan 0.000 0.517 154 I N 2.946 123.508 120.570 -0.013 0.000 2.465 154 I HA 0.337 11.117 4.170 11.016 0.000 0.291 154 I C 0.081 176.189 176.117 -0.014 0.000 1.014 154 I CA -1.119 60.171 61.300 -0.017 0.000 1.093 154 I CB 2.124 40.115 38.000 -0.014 0.000 1.267 154 I HN 0.069 nan 8.210 nan 0.000 0.431 155 I N 6.078 126.634 120.570 -0.023 0.000 2.441 155 I HA 0.153 10.932 4.170 11.016 0.000 0.287 155 I C -0.402 175.710 176.117 -0.009 0.000 1.049 155 I CA -0.321 60.967 61.300 -0.020 0.000 1.381 155 I CB 1.080 39.058 38.000 -0.038 0.000 1.409 155 I HN 0.325 nan 8.210 nan 0.000 0.523 156 L N 8.416 129.643 121.223 0.007 0.000 2.282 156 L HA 0.616 11.566 4.340 11.016 0.000 0.288 156 L C -0.959 175.922 176.870 0.018 0.000 1.033 156 L CA 0.035 54.890 54.840 0.024 0.000 0.807 156 L CB 0.844 42.938 42.059 0.057 0.000 1.209 156 L HN 0.451 nan 8.230 nan 0.000 0.423 157 L N 4.090 125.320 121.223 0.013 0.000 2.323 157 L HA 0.653 11.603 4.340 11.016 0.000 0.265 157 L C -0.627 176.246 176.870 0.006 0.000 1.012 157 L CA -0.763 54.077 54.840 -0.001 0.000 0.820 157 L CB 2.172 44.218 42.059 -0.022 0.000 1.334 157 L HN 0.546 nan 8.230 nan 0.000 0.427 158 E N 0.657 120.845 120.200 -0.020 0.000 2.246 158 E HA 0.188 11.148 4.350 11.016 0.000 0.266 158 E C -1.650 174.884 176.600 -0.109 0.000 0.880 158 E CA -0.669 55.708 56.400 -0.039 0.000 0.762 158 E CB 2.589 32.266 29.700 -0.038 0.000 1.180 158 E HN 0.369 nan 8.360 nan 0.000 0.416 159 D N 2.663 122.983 120.400 -0.133 0.000 2.428 159 D HA 0.097 11.347 4.640 11.016 0.000 0.221 159 D C -0.374 175.789 176.300 -0.228 0.000 1.123 159 D CA -0.287 53.607 54.000 -0.176 0.000 0.869 159 D CB 0.544 41.236 40.800 -0.180 0.000 1.032 159 D HN 0.286 nan 8.370 nan 0.000 0.506 160 N N 2.610 121.096 118.700 -0.357 0.000 2.321 160 N HA 0.053 11.402 4.740 11.016 0.000 0.242 160 N C 0.897 176.157 175.510 -0.417 0.000 1.141 160 N CA -0.279 52.480 53.050 -0.485 0.000 0.864 160 N CB -0.227 37.721 38.487 -0.898 0.000 1.100 160 N HN 0.347 nan 8.380 nan 0.000 0.510 161 C N -0.176 118.978 119.300 -0.243 0.000 2.422 161 C HA -0.011 11.059 4.460 11.016 0.000 0.286 161 C C 1.709 176.679 174.990 -0.033 0.000 1.412 161 C CA 0.772 59.736 59.018 -0.089 0.000 1.786 161 C CB -0.715 26.976 27.740 -0.083 0.000 1.835 161 C HN 0.553 nan 8.230 nan 0.000 0.533 162 E N -0.823 119.256 120.200 -0.201 0.000 2.539 162 E HA 0.053 11.012 4.350 11.016 0.000 0.215 162 E C 0.982 177.549 176.600 -0.055 0.000 0.965 162 E CA 0.052 56.224 56.400 -0.380 0.000 1.019 162 E CB 0.351 29.640 29.700 -0.685 0.000 1.059 162 E HN 0.425 nan 8.360 nan 0.000 0.496 163 S N 0.991 116.636 115.700 -0.091 0.000 2.711 163 S HA 0.215 11.294 4.470 11.016 0.000 0.247 163 S C 0.143 174.630 174.600 -0.188 0.000 1.079 163 S CA -0.389 57.746 58.200 -0.110 0.000 1.050 163 S CB 0.103 63.237 63.200 -0.109 0.000 0.885 163 S HN 0.241 nan 8.310 nan 0.000 0.498 164 M N 2.008 121.501 119.600 -0.177 0.000 2.261 164 M HA 0.294 11.384 4.480 11.016 0.000 0.350 164 M C 1.172 177.372 176.300 -0.167 0.000 1.343 164 M CA 1.814 57.089 55.300 -0.041 0.000 1.003 164 M CB -0.101 32.623 32.600 0.206 0.000 1.848 164 M HN 0.553 nan 8.290 nan 0.000 0.456 165 G N 2.823 111.703 108.800 0.133 0.000 2.195 165 G HA2 -0.201 10.369 3.960 11.016 0.000 0.246 165 G HA3 -0.201 10.369 3.960 11.016 0.000 0.246 165 G C 0.097 175.078 174.900 0.134 0.000 0.984 165 G CA 0.118 45.336 45.100 0.198 0.000 0.633 165 G HN 1.242 nan 8.290 nan 0.000 0.525 166 A N 0.184 123.050 122.820 0.077 0.000 2.351 166 A HA 0.821 11.750 4.320 11.016 0.000 0.257 166 A C 0.730 178.427 177.584 0.188 0.000 1.087 166 A CA 1.232 53.329 52.037 0.101 0.000 0.798 166 A CB 0.544 19.569 19.000 0.042 0.000 1.033 166 A HN 1.854 nan 8.150 nan 0.000 0.488 167 T N -1.799 112.882 114.554 0.210 0.000 2.906 167 T HA 0.687 11.647 4.350 11.016 0.000 0.295 167 T C -1.001 173.917 174.700 0.362 0.000 1.075 167 T CA -0.457 61.811 62.100 0.280 0.000 1.005 167 T CB 1.355 70.340 68.868 0.195 0.000 1.136 167 T HN 1.080 nan 8.240 nan 0.000 0.498 168 F N 1.970 122.096 119.950 0.292 0.000 2.607 168 F HA 0.485 11.622 4.527 11.017 0.000 0.322 168 F C -0.284 175.708 175.800 0.320 0.000 1.176 168 F CA -0.516 57.638 58.000 0.256 0.000 0.977 168 F CB 1.232 40.334 39.000 0.170 0.000 1.242 168 F HN 0.762 nan 8.300 nan 0.000 0.465 169 N N 4.240 122.645 118.700 -0.491 0.000 2.727 169 N HA -0.300 11.050 4.740 11.016 0.000 0.249 169 N C 0.152 175.640 175.510 -0.037 0.000 1.048 169 N CA 1.525 54.385 53.050 -0.317 0.000 0.714 169 N CB -1.198 37.095 38.487 -0.324 0.000 0.959 169 N HN 0.845 nan 8.380 nan 0.000 0.544 170 N N -1.823 116.880 118.700 0.005 0.000 2.878 170 N HA -0.234 11.115 4.740 11.016 0.000 0.247 170 N C -0.513 175.028 175.510 0.053 0.000 1.021 170 N CA 1.836 54.904 53.050 0.030 0.000 0.873 170 N CB -0.450 38.037 38.487 -0.001 0.000 1.128 170 N HN 0.741 nan 8.380 nan 0.000 0.571 171 K N -0.031 120.450 120.400 0.136 0.000 2.316 171 K HA 0.524 11.453 4.320 11.016 0.000 0.251 171 K C -0.599 176.076 176.600 0.125 0.000 0.934 171 K CA -0.644 55.652 56.287 0.015 0.000 0.802 171 K CB 1.114 33.477 32.500 -0.229 0.000 1.171 171 K HN 0.167 nan 8.250 nan 0.000 0.426 172 C N 3.259 122.571 119.300 0.019 0.000 2.632 172 C HA 0.308 11.377 4.460 11.016 0.000 0.415 172 C C 0.762 175.872 174.990 0.201 0.000 1.332 172 C CA -0.661 58.457 59.018 0.166 0.000 1.874 172 C CB -0.503 27.377 27.740 0.233 0.000 2.596 172 C HN 0.825 nan 8.230 nan 0.000 0.590 173 A N 3.228 126.248 122.820 0.334 0.000 2.531 173 A HA 0.464 11.394 4.320 11.016 0.000 0.236 173 A C 1.377 179.015 177.584 0.089 0.000 1.062 173 A CA 0.777 52.995 52.037 0.302 0.000 0.760 173 A CB -0.362 18.743 19.000 0.176 0.000 0.995 173 A HN 2.144 nan 8.150 nan 0.000 0.501 174 G N 0.740 109.549 108.800 0.016 0.000 2.238 174 G HA2 -0.232 10.338 3.960 11.016 0.000 0.217 174 G HA3 -0.232 10.338 3.960 11.016 0.000 0.217 174 G C 0.914 175.833 174.900 0.031 0.000 0.996 174 G CA 1.027 46.073 45.100 -0.090 0.000 0.632 174 G HN 2.017 nan 8.290 nan 0.000 0.503 175 T N -2.103 112.428 114.554 -0.038 0.000 3.054 175 T HA 0.468 11.427 4.350 11.016 0.000 0.255 175 T C 1.780 176.293 174.700 -0.311 0.000 1.035 175 T CA 0.844 62.852 62.100 -0.153 0.000 0.941 175 T CB -0.185 68.565 68.868 -0.198 0.000 1.026 175 T HN 0.157 nan 8.240 nan 0.000 0.533 176 F N 2.799 122.556 119.950 -0.322 0.000 2.187 176 F HA 0.352 11.488 4.527 11.015 0.000 0.295 176 F C 2.049 177.686 175.800 -0.272 0.000 1.091 176 F CA 0.409 58.149 58.000 -0.434 0.000 1.308 176 F CB -0.717 37.623 39.000 -1.101 0.000 1.030 176 F HN 0.328 nan 8.300 nan 0.000 0.487 177 G N -0.335 108.440 108.800 -0.042 0.000 2.562 177 G HA2 0.286 10.855 3.960 11.016 0.000 0.275 177 G HA3 0.286 10.855 3.960 11.016 0.000 0.275 177 G C 0.663 175.561 174.900 -0.002 0.000 1.196 177 G CA -0.470 44.626 45.100 -0.007 0.000 0.908 177 G HN 0.209 nan 8.290 nan 0.000 0.524 178 L N -0.326 120.901 121.223 0.006 0.000 2.081 178 L HA 0.111 11.060 4.340 11.016 0.000 0.212 178 L C 1.154 178.039 176.870 0.025 0.000 1.080 178 L CA 1.677 56.524 54.840 0.011 0.000 0.754 178 L CB -0.265 41.797 42.059 0.005 0.000 0.893 178 L HN 0.488 nan 8.230 nan 0.000 0.433 179 M N -2.226 117.388 119.600 0.023 0.000 2.575 179 M HA 0.574 11.663 4.480 11.016 0.000 0.284 179 M C -0.484 175.834 176.300 0.030 0.000 1.253 179 M CA -0.181 55.145 55.300 0.044 0.000 0.861 179 M CB 2.305 34.929 32.600 0.040 0.000 1.733 179 M HN -0.018 nan 8.290 nan 0.000 0.462 180 G N 0.623 109.462 108.800 0.065 0.000 2.662 180 G HA2 0.689 11.258 3.960 11.016 0.000 0.302 180 G HA3 0.689 11.258 3.960 11.016 0.000 0.302 180 G C -1.108 173.823 174.900 0.052 0.000 1.389 180 G CA -0.509 44.600 45.100 0.015 0.000 0.998 180 G HN 0.674 nan 8.290 nan 0.000 0.502 181 T N -1.137 113.355 114.554 -0.105 0.000 2.918 181 T HA 0.833 11.792 4.350 11.016 0.000 0.286 181 T C -0.877 173.695 174.700 -0.214 0.000 1.026 181 T CA -0.707 61.381 62.100 -0.020 0.000 1.031 181 T CB 1.606 70.458 68.868 -0.028 0.000 1.046 181 T HN 0.245 nan 8.240 nan 0.000 0.479 182 F N 0.120 120.071 119.950 0.002 0.000 2.613 182 F HA 0.747 11.884 4.527 11.017 0.000 0.314 182 F C 0.287 176.113 175.800 0.042 0.000 1.075 182 F CA -1.034 56.996 58.000 0.050 0.000 0.945 182 F CB 2.444 41.547 39.000 0.172 0.000 1.310 182 F HN 0.756 nan 8.300 nan 0.000 0.467 183 S N -0.123 115.736 115.700 0.266 0.000 2.538 183 S HA 0.567 11.647 4.470 11.016 0.000 0.288 183 S C -0.317 174.364 174.600 0.134 0.000 1.108 183 S CA -0.232 58.015 58.200 0.079 0.000 0.971 183 S CB 1.270 64.370 63.200 -0.166 0.000 1.041 183 S HN 0.759 nan 8.310 nan 0.000 0.483 184 S N 4.042 119.809 115.700 0.113 0.000 2.711 184 S HA 0.352 11.431 4.470 11.016 0.000 0.247 184 S C -0.146 174.531 174.600 0.129 0.000 1.079 184 S CA -0.573 57.742 58.200 0.192 0.000 1.050 184 S CB -0.491 62.866 63.200 0.261 0.000 0.885 184 S HN 0.607 nan 8.310 nan 0.000 0.498 185 F N 2.848 122.664 119.950 -0.223 0.000 2.440 185 F HA 0.440 11.598 4.527 11.053 0.000 0.323 185 F C 0.411 176.262 175.800 0.084 0.000 1.192 185 F CA -1.408 56.517 58.000 -0.125 0.000 1.252 185 F CB 0.226 39.056 39.000 -0.283 0.000 1.214 185 F HN 0.357 nan 8.300 nan 0.000 0.578 186 Y N 3.355 122.952 120.300 -1.172 0.000 2.895 186 Y HA 0.046 11.198 4.550 11.003 0.000 0.334 186 Y C 1.130 176.892 175.900 -0.229 0.000 1.261 186 Y CA 1.252 58.889 58.100 -0.771 0.000 1.560 186 Y CB -0.049 37.807 38.460 -1.007 0.000 1.253 186 Y HN 0.750 nan 8.280 nan 0.000 0.582 187 S N 2.045 117.231 115.700 -0.856 0.000 3.482 187 S HA -0.233 10.846 4.470 11.016 0.000 0.294 187 S C 0.028 174.475 174.600 -0.255 0.000 1.244 187 S CA 0.869 58.668 58.200 -0.669 0.000 0.911 187 S CB -1.829 60.932 63.200 -0.731 0.000 1.070 187 S HN 0.939 nan 8.310 nan 0.000 0.614 188 H N -1.041 117.967 119.070 -0.104 0.000 2.748 188 H HA 0.288 11.439 4.556 10.992 0.000 0.288 188 H C 1.467 176.808 175.328 0.022 0.000 1.539 188 H CA -0.184 55.950 56.048 0.144 0.000 1.577 188 H CB 0.293 30.238 29.762 0.305 0.000 1.721 188 H HN 0.324 nan 8.280 nan 0.000 0.869 189 H N -0.274 118.996 119.070 0.334 0.000 2.353 189 H HA -0.078 11.086 4.556 11.014 0.000 0.298 189 H C 0.717 176.240 175.328 0.324 0.000 1.103 189 H CA 1.895 58.108 56.048 0.275 0.000 1.293 189 H CB -0.015 29.953 29.762 0.343 0.000 1.372 189 H HN 0.344 nan 8.280 nan 0.000 0.501 190 I N -2.800 118.060 120.570 0.483 0.000 2.892 190 I HA 0.779 11.558 4.170 11.016 0.000 0.306 190 I C -1.132 175.202 176.117 0.361 0.000 1.078 190 I CA -1.554 60.019 61.300 0.453 0.000 1.032 190 I CB 2.741 41.027 38.000 0.476 0.000 1.229 190 I HN -0.057 nan 8.210 nan 0.000 0.435 191 A N 2.435 125.468 122.820 0.354 0.000 2.427 191 A HA 0.694 11.623 4.320 11.016 0.000 0.298 191 A C -0.106 177.731 177.584 0.421 0.000 1.036 191 A CA -0.156 52.060 52.037 0.299 0.000 0.701 191 A CB 1.400 20.490 19.000 0.150 0.000 1.250 191 A HN 0.910 nan 8.150 nan 0.000 0.412 192 T N -0.282 114.439 114.554 0.277 0.000 3.380 192 T HA 0.478 11.437 4.350 11.016 0.000 0.289 192 T C 0.861 175.696 174.700 0.224 0.000 1.012 192 T CA 0.642 62.884 62.100 0.236 0.000 0.944 192 T CB -0.866 68.031 68.868 0.049 0.000 1.172 192 T HN 0.985 nan 8.240 nan 0.000 0.502 193 M N -0.872 118.859 119.600 0.219 0.000 3.197 193 M HA -0.181 10.909 4.480 11.016 0.000 0.165 193 M C -0.533 175.818 176.300 0.085 0.000 0.664 193 M CA 1.651 57.005 55.300 0.090 0.000 0.677 193 M CB -1.106 31.572 32.600 0.129 0.000 2.243 193 M HN 0.391 nan 8.290 nan 0.000 0.267 194 E N 0.172 120.469 120.200 0.162 0.000 2.383 194 E HA 0.703 11.662 4.350 11.016 0.000 0.275 194 E C -0.501 176.187 176.600 0.147 0.000 0.918 194 E CA 0.161 56.709 56.400 0.246 0.000 0.764 194 E CB 2.611 32.444 29.700 0.220 0.000 1.252 194 E HN 0.570 nan 8.360 nan 0.000 0.449 195 G N -0.156 108.724 108.800 0.132 0.000 2.384 195 G HA2 0.499 11.069 3.960 11.016 0.000 0.300 195 G HA3 0.499 11.069 3.960 11.016 0.000 0.300 195 G C -1.142 173.803 174.900 0.074 0.000 1.582 195 G CA -0.146 45.003 45.100 0.082 0.000 0.875 195 G HN 0.642 nan 8.290 nan 0.000 0.628 196 G N -1.611 107.224 108.800 0.058 0.000 2.695 196 G HA2 0.736 11.305 3.960 11.016 0.000 0.290 196 G HA3 0.736 11.305 3.960 11.016 0.000 0.290 196 G C -1.486 173.424 174.900 0.016 0.000 1.410 196 G CA -0.205 44.929 45.100 0.057 0.000 0.844 196 G HN 1.384 nan 8.290 nan 0.000 0.478 197 C N -0.607 118.698 119.300 0.009 0.000 3.170 197 C HA 0.671 11.740 4.460 11.016 0.000 0.319 197 C C -0.811 174.204 174.990 0.040 0.000 1.260 197 C CA -0.523 58.411 59.018 -0.139 0.000 1.374 197 C CB 1.121 28.419 27.740 -0.737 0.000 1.739 197 C HN 0.653 nan 8.230 nan 0.000 0.479 198 I N 2.933 123.517 120.570 0.024 0.000 2.465 198 I HA 0.649 11.429 4.170 11.016 0.000 0.291 198 I C -0.137 176.066 176.117 0.143 0.000 1.014 198 I CA -0.528 60.847 61.300 0.124 0.000 1.093 198 I CB 1.625 39.684 38.000 0.098 0.000 1.267 198 I HN 0.495 nan 8.210 nan 0.000 0.431 199 V N 1.626 121.675 119.914 0.225 0.000 2.815 199 V HA 0.922 11.651 4.120 11.016 0.000 0.314 199 V C -0.427 175.771 176.094 0.173 0.000 1.064 199 V CA -0.196 62.229 62.300 0.209 0.000 0.952 199 V CB 1.868 33.845 31.823 0.256 0.000 1.020 199 V HN 0.860 nan 8.190 nan 0.000 0.439 200 T N 0.324 114.978 114.554 0.167 0.000 2.830 200 T HA 0.394 11.353 4.350 11.016 0.000 0.322 200 T C -0.887 173.923 174.700 0.183 0.000 1.501 200 T CA -0.202 61.991 62.100 0.154 0.000 1.036 200 T CB 2.113 71.076 68.868 0.158 0.000 1.379 200 T HN 0.851 nan 8.240 nan 0.000 0.493 201 D N 0.811 121.291 120.400 0.133 0.000 2.398 201 D HA 0.161 11.410 4.640 11.016 0.000 0.210 201 D C -0.154 176.272 176.300 0.209 0.000 1.094 201 D CA 0.021 54.090 54.000 0.115 0.000 0.839 201 D CB 0.513 41.317 40.800 0.006 0.000 0.963 201 D HN 0.494 nan 8.370 nan 0.000 0.506 202 D N 1.545 122.046 120.400 0.168 0.000 2.316 202 D HA -0.004 11.245 4.640 11.016 0.000 0.245 202 D C 0.975 177.272 176.300 -0.005 0.000 1.171 202 D CA 0.002 54.056 54.000 0.089 0.000 0.856 202 D CB 1.672 42.497 40.800 0.041 0.000 1.090 202 D HN 0.007 nan 8.370 nan 0.000 0.476 203 E N 2.940 123.104 120.200 -0.061 0.000 2.106 203 E HA -0.198 10.762 4.350 11.016 0.000 0.192 203 E C 1.427 177.778 176.600 -0.415 0.000 0.984 203 E CA 0.816 57.002 56.400 -0.357 0.000 0.806 203 E CB 0.271 29.837 29.700 -0.224 0.000 0.750 203 E HN 0.637 nan 8.360 nan 0.000 0.458 204 E N 0.399 120.485 120.200 -0.190 0.000 2.077 204 E HA -0.197 10.762 4.350 11.016 0.000 0.193 204 E C 2.135 178.694 176.600 -0.068 0.000 0.989 204 E CA 1.071 57.403 56.400 -0.114 0.000 0.800 204 E CB -0.072 29.613 29.700 -0.026 0.000 0.746 204 E HN 0.321 nan 8.360 nan 0.000 0.452 205 I N 0.443 120.989 120.570 -0.040 0.000 2.226 205 I HA -0.270 10.510 4.170 11.016 0.000 0.245 205 I C 2.392 178.519 176.117 0.017 0.000 1.100 205 I CA 1.079 62.386 61.300 0.012 0.000 1.374 205 I CB -0.362 37.657 38.000 0.031 0.000 1.057 205 I HN 0.277 nan 8.210 nan 0.000 0.413 206 Y N 1.540 121.707 120.300 -0.222 0.000 2.128 206 Y HA -0.341 10.818 4.550 11.014 0.000 0.284 206 Y C 2.554 178.413 175.900 -0.069 0.000 1.154 206 Y CA 1.886 59.830 58.100 -0.261 0.000 1.149 206 Y CB -0.853 37.134 38.460 -0.787 0.000 0.976 206 Y HN 0.263 nan 8.280 nan 0.000 0.505 207 H N -0.974 117.903 119.070 -0.321 0.000 2.389 207 H HA -0.111 11.054 4.556 11.015 0.000 0.299 207 H C 2.338 177.560 175.328 -0.177 0.000 1.081 207 H CA 1.121 56.977 56.048 -0.320 0.000 1.345 207 H CB -0.059 29.603 29.762 -0.168 0.000 1.393 207 H HN 0.331 nan 8.280 nan 0.000 0.520 208 I N 0.802 121.399 120.570 0.045 0.000 2.179 208 I HA -0.290 10.489 4.170 11.016 0.000 0.242 208 I C 2.125 178.266 176.117 0.040 0.000 1.088 208 I CA 1.093 62.431 61.300 0.063 0.000 1.357 208 I CB -0.158 37.913 38.000 0.119 0.000 1.051 208 I HN 0.227 nan 8.210 nan 0.000 0.409 209 L N -0.007 121.227 121.223 0.018 0.000 2.042 209 L HA -0.247 10.702 4.340 11.016 0.000 0.210 209 L C 2.506 179.361 176.870 -0.026 0.000 1.076 209 L CA 1.359 56.210 54.840 0.020 0.000 0.749 209 L CB -0.602 41.482 42.059 0.041 0.000 0.893 209 L HN 0.299 nan 8.230 nan 0.000 0.432 210 L N -1.073 120.080 121.223 -0.118 0.000 2.131 210 L HA -0.274 10.675 4.340 11.016 0.000 0.210 210 L C 2.823 179.683 176.870 -0.017 0.000 1.092 210 L CA 1.024 55.799 54.840 -0.109 0.000 0.759 210 L CB -0.553 41.371 42.059 -0.225 0.000 0.903 210 L HN 0.493 nan 8.230 nan 0.000 0.435 211 C N 0.882 120.175 119.300 -0.012 0.000 2.518 211 C HA -0.083 10.986 4.460 11.016 0.000 0.279 211 C C 2.707 177.683 174.990 -0.023 0.000 1.279 211 C CA 0.547 59.578 59.018 0.022 0.000 1.703 211 C CB -0.580 27.164 27.740 0.007 0.000 2.072 211 C HN 0.572 nan 8.230 nan 0.000 0.487 212 I N -0.056 120.506 120.570 -0.015 0.000 2.830 212 I HA -0.003 10.776 4.170 11.016 0.000 0.263 212 I C 2.502 178.629 176.117 0.018 0.000 1.230 212 I CA 1.402 62.701 61.300 -0.002 0.000 1.480 212 I CB -0.756 37.296 38.000 0.086 0.000 1.095 212 I HN 0.322 nan 8.210 nan 0.000 0.455 213 R N 2.292 122.782 120.500 -0.016 0.000 2.115 213 R HA 0.148 11.098 4.340 11.016 0.000 0.226 213 R C 0.587 176.784 176.300 -0.171 0.000 1.100 213 R CA 1.055 57.133 56.100 -0.038 0.000 0.980 213 R CB 0.111 30.399 30.300 -0.019 0.000 0.875 213 R HN 0.480 nan 8.270 nan 0.000 0.445 214 A N 0.482 123.132 122.820 -0.283 0.000 2.815 214 A HA 0.348 11.277 4.320 11.016 0.000 0.318 214 A C -0.827 176.201 177.584 -0.926 0.000 1.186 214 A CA -0.657 50.996 52.037 -0.640 0.000 0.754 214 A CB 0.217 18.964 19.000 -0.421 0.000 1.151 214 A HN 0.592 nan 8.150 nan 0.000 0.452 215 H N 0.816 119.558 119.070 -0.546 0.000 3.612 215 H HA -0.271 10.895 4.556 11.017 0.000 0.212 215 H C 1.411 176.640 175.328 -0.166 0.000 1.041 215 H CA 1.729 57.510 56.048 -0.446 0.000 1.205 215 H CB -1.484 27.913 29.762 -0.609 0.000 1.159 215 H HN 2.132 nan 8.280 nan 0.000 0.323 216 G N -0.093 108.654 108.800 -0.089 0.000 2.160 216 G HA2 -0.282 10.287 3.960 11.016 0.000 0.251 216 G HA3 -0.282 10.287 3.960 11.016 0.000 0.251 216 G C 0.231 175.285 174.900 0.256 0.000 1.008 216 G CA 1.036 46.168 45.100 0.054 0.000 0.724 216 G HN 0.688 nan 8.290 nan 0.000 0.514 217 W N -0.598 120.772 121.300 0.117 0.000 2.365 217 W HA 0.752 12.023 4.660 11.018 0.000 0.410 217 W C 1.078 177.509 176.519 -0.147 0.000 1.634 217 W CA -0.157 57.119 57.345 -0.114 0.000 1.761 217 W CB -0.103 29.241 29.460 -0.193 0.000 1.485 217 W HN 0.501 nan 8.180 nan 0.000 0.706 218 T N -2.221 112.348 114.554 0.025 0.000 3.054 218 T HA 0.176 11.135 4.350 11.016 0.000 0.255 218 T C 1.324 175.860 174.700 -0.273 0.000 1.035 218 T CA -0.081 61.952 62.100 -0.113 0.000 0.941 218 T CB -0.180 68.589 68.868 -0.165 0.000 1.026 218 T HN 0.473 nan 8.240 nan 0.000 0.533 219 R N 1.769 121.877 120.500 -0.654 0.000 2.139 219 R HA -0.049 10.901 4.340 11.016 0.000 0.243 219 R C 1.238 177.339 176.300 -0.331 0.000 1.145 219 R CA 1.856 57.524 56.100 -0.720 0.000 0.976 219 R CB -0.577 28.921 30.300 -1.337 0.000 0.866 219 R HN 0.536 nan 8.270 nan 0.000 0.449 220 N N -0.047 118.591 118.700 -0.104 0.000 2.322 220 N HA 0.129 11.479 4.740 11.016 0.000 0.194 220 N C -0.294 175.160 175.510 -0.094 0.000 1.126 220 N CA -0.062 52.976 53.050 -0.020 0.000 0.845 220 N CB 0.392 38.947 38.487 0.113 0.000 0.976 220 N HN 0.027 nan 8.380 nan 0.000 0.475 221 L N 1.211 122.347 121.223 -0.145 0.000 2.360 221 L HA 0.482 11.432 4.340 11.016 0.000 0.271 221 L C -2.048 174.694 176.870 -0.214 0.000 1.057 221 L CA -2.109 52.590 54.840 -0.234 0.000 0.803 221 L CB 0.858 42.779 42.059 -0.229 0.000 1.207 221 L HN -0.143 nan 8.230 nan 0.000 0.445 222 P HA 0.108 nan 4.420 nan 0.000 0.274 222 P C -0.156 177.062 177.300 -0.136 0.000 1.237 222 P CA -0.603 62.403 63.100 -0.156 0.000 0.793 222 P CB 0.490 32.120 31.700 -0.117 0.000 0.977 223 K N 1.026 121.376 120.400 -0.083 0.000 2.044 223 K HA -0.135 10.794 4.320 11.016 0.000 0.210 223 K C 0.343 176.908 176.600 -0.059 0.000 1.049 223 K CA 1.445 57.692 56.287 -0.068 0.000 0.927 223 K CB -0.346 32.128 32.500 -0.044 0.000 0.713 223 K HN 0.287 nan 8.250 nan 0.000 0.443 224 K N 1.785 122.160 120.400 -0.041 0.000 2.316 224 K HA 0.148 11.078 4.320 11.016 0.000 0.267 224 K C -1.147 175.441 176.600 -0.021 0.000 1.025 224 K CA -0.512 55.767 56.287 -0.014 0.000 0.896 224 K CB 1.115 33.625 32.500 0.017 0.000 1.124 224 K HN 0.407 nan 8.250 nan 0.000 0.451 225 N N 0.141 118.820 118.700 -0.035 0.000 2.647 225 N HA 0.217 11.566 4.740 11.016 0.000 0.266 225 N C -0.169 175.411 175.510 0.117 0.000 1.373 225 N CA -0.986 52.029 53.050 -0.059 0.000 0.807 225 N CB 1.137 39.399 38.487 -0.375 0.000 1.513 225 N HN 0.069 nan 8.380 nan 0.000 0.505 226 K N -0.248 120.373 120.400 0.369 0.000 2.459 226 K HA 0.089 11.019 4.320 11.016 0.000 0.193 226 K C 0.575 177.244 176.600 0.115 0.000 1.030 226 K CA 0.423 56.836 56.287 0.209 0.000 1.026 226 K CB 0.031 32.626 32.500 0.157 0.000 0.809 226 K HN 0.341 nan 8.250 nan 0.000 0.504 227 V N 0.751 120.715 119.914 0.083 0.000 2.581 227 V HA -0.103 10.626 4.120 11.016 0.000 0.240 227 V C 2.107 178.213 176.094 0.020 0.000 1.054 227 V CA 1.951 64.277 62.300 0.045 0.000 1.076 227 V CB 0.287 32.124 31.823 0.023 0.000 0.748 227 V HN 0.423 nan 8.190 nan 0.000 0.474 228 T N -3.398 111.154 114.554 -0.002 0.000 3.044 228 T HA 0.459 11.418 4.350 11.016 0.000 0.260 228 T C 1.433 176.129 174.700 -0.006 0.000 1.019 228 T CA 1.136 63.230 62.100 -0.010 0.000 0.921 228 T CB 0.950 69.799 68.868 -0.031 0.000 1.053 228 T HN 0.832 nan 8.240 nan 0.000 0.533 229 G N 1.151 109.953 108.800 0.004 0.000 5.306 229 G HA2 -0.265 10.304 3.960 11.016 0.000 0.318 229 G HA3 -0.265 10.304 3.960 11.016 0.000 0.318 229 G C 0.032 174.928 174.900 -0.006 0.000 1.413 229 G CA 0.213 45.318 45.100 0.009 0.000 0.981 229 G HN 1.353 nan 8.290 nan 0.000 0.788 230 V N 2.121 122.026 119.914 -0.015 0.000 2.569 230 V HA 0.624 11.353 4.120 11.016 0.000 0.301 230 V C -0.297 175.777 176.094 -0.034 0.000 1.044 230 V CA -0.625 61.661 62.300 -0.023 0.000 0.874 230 V CB 1.490 33.306 31.823 -0.013 0.000 1.002 230 V HN 0.562 nan 8.190 nan 0.000 0.424 231 K N 3.961 124.331 120.400 -0.050 0.000 2.368 231 K HA 0.340 11.270 4.320 11.016 0.000 0.282 231 K C 0.507 177.078 176.600 -0.048 0.000 1.035 231 K CA 0.212 56.462 56.287 -0.061 0.000 0.973 231 K CB 1.115 33.562 32.500 -0.088 0.000 0.957 231 K HN 0.765 nan 8.250 nan 0.000 0.474 232 S N 1.753 117.427 115.700 -0.043 0.000 2.572 232 S HA -0.056 11.024 4.470 11.016 0.000 0.267 232 S C 0.342 174.923 174.600 -0.030 0.000 1.361 232 S CA -0.047 58.136 58.200 -0.028 0.000 1.009 232 S CB 0.549 63.739 63.200 -0.017 0.000 0.888 232 S HN 0.561 nan 8.310 nan 0.000 0.553 233 D N 0.200 120.590 120.400 -0.018 0.000 2.305 233 D HA 0.109 11.358 4.640 11.016 0.000 0.206 233 D C -0.189 176.108 176.300 -0.005 0.000 0.974 233 D CA 0.354 54.343 54.000 -0.017 0.000 0.871 233 D CB 0.033 40.825 40.800 -0.014 0.000 0.947 233 D HN 0.593 nan 8.370 nan 0.000 0.516 234 D N 1.080 121.485 120.400 0.007 0.000 2.356 234 D HA -0.082 11.168 4.640 11.016 0.000 0.272 234 D C 1.110 177.442 176.300 0.053 0.000 1.337 234 D CA 0.234 54.255 54.000 0.035 0.000 0.970 234 D CB 0.803 41.629 40.800 0.042 0.000 1.092 234 D HN 0.121 nan 8.370 nan 0.000 0.516 235 Q N 3.497 123.337 119.800 0.067 0.000 2.079 235 Q HA -0.181 10.769 4.340 11.016 0.000 0.200 235 Q C 1.560 177.672 176.000 0.187 0.000 0.974 235 Q CA 1.101 56.950 55.803 0.077 0.000 0.840 235 Q CB -0.240 28.529 28.738 0.052 0.000 0.898 235 Q HN 0.596 nan 8.270 nan 0.000 0.430 236 F N 0.674 120.667 119.950 0.071 0.000 2.408 236 F HA -0.117 11.020 4.527 11.017 0.000 0.300 236 F C 1.909 177.778 175.800 0.115 0.000 1.090 236 F CA 1.539 59.591 58.000 0.087 0.000 1.427 236 F CB 0.249 39.245 39.000 -0.006 0.000 1.070 236 F HN 0.245 nan 8.300 nan 0.000 0.549 237 E N -0.144 120.189 120.200 0.222 0.000 2.152 237 E HA -0.074 10.886 4.350 11.016 0.000 0.195 237 E C 1.970 178.612 176.600 0.070 0.000 0.934 237 E CA 0.781 57.262 56.400 0.136 0.000 0.869 237 E CB -0.235 29.528 29.700 0.104 0.000 0.842 237 E HN 0.177 nan 8.360 nan 0.000 0.472 238 E N -0.132 120.076 120.200 0.013 0.000 2.204 238 E HA -0.003 10.957 4.350 11.016 0.000 0.194 238 E C 1.541 178.020 176.600 -0.202 0.000 0.989 238 E CA 1.116 57.467 56.400 -0.083 0.000 0.824 238 E CB -0.241 29.408 29.700 -0.086 0.000 0.756 238 E HN 0.111 nan 8.360 nan 0.000 0.477 239 S N -0.899 114.674 115.700 -0.211 0.000 2.522 239 S HA 0.049 11.128 4.470 11.016 0.000 0.227 239 S C 0.109 174.101 174.600 -1.012 0.000 0.986 239 S CA 0.273 58.107 58.200 -0.610 0.000 0.929 239 S CB -0.058 62.747 63.200 -0.658 0.000 0.769 239 S HN 0.273 nan 8.310 nan 0.000 0.529 240 F N 1.680 121.433 119.950 -0.327 0.000 2.850 240 F HA 0.331 11.468 4.527 11.016 0.000 0.329 240 F C 0.236 175.726 175.800 -0.516 0.000 1.182 240 F CA -0.722 57.068 58.000 -0.349 0.000 1.270 240 F CB 0.257 39.143 39.000 -0.190 0.000 0.979 240 F HN -0.074 nan 8.300 nan 0.000 0.506 241 K N 0.613 120.685 120.400 -0.547 0.000 2.235 241 K HA 0.584 11.513 4.320 11.016 0.000 0.266 241 K C -1.395 174.791 176.600 -0.691 0.000 0.980 241 K CA -0.285 55.738 56.287 -0.439 0.000 0.849 241 K CB 0.851 33.242 32.500 -0.181 0.000 1.098 241 K HN -0.002 nan 8.250 nan 0.000 0.445 242 F N 3.606 123.593 119.950 0.061 0.000 2.426 242 F HA 0.212 11.349 4.527 11.016 0.000 0.348 242 F C 0.918 176.717 175.800 -0.001 0.000 1.124 242 F CA -0.908 57.117 58.000 0.042 0.000 1.008 242 F CB 2.036 41.051 39.000 0.026 0.000 1.139 242 F HN 0.466 nan 8.300 nan 0.000 0.452 243 V N 0.980 120.956 119.914 0.103 0.000 3.635 243 V HA 0.463 11.192 4.120 11.016 0.000 0.266 243 V C -0.069 175.995 176.094 -0.050 0.000 1.316 243 V CA 0.152 62.465 62.300 0.023 0.000 1.060 243 V CB 0.077 31.898 31.823 -0.003 0.000 0.820 243 V HN 0.557 nan 8.190 nan 0.000 0.447 244 L N 1.314 122.479 121.223 -0.097 0.000 2.434 244 L HA 0.588 11.538 4.340 11.016 0.000 0.260 244 L C -2.854 173.822 176.870 -0.324 0.000 0.983 244 L CA -1.741 52.910 54.840 -0.314 0.000 0.820 244 L CB 2.923 44.723 42.059 -0.432 0.000 1.361 244 L HN -0.078 nan 8.230 nan 0.000 0.410 245 P HA 0.195 nan 4.420 nan 0.000 0.273 245 P C -0.252 176.813 177.300 -0.391 0.000 1.428 245 P CA 0.069 62.962 63.100 -0.344 0.000 0.995 245 P CB 0.954 32.518 31.700 -0.227 0.000 1.286 246 G N 2.104 110.683 108.800 -0.367 0.000 3.175 246 G HA2 0.654 11.224 3.960 11.016 0.000 0.153 246 G HA3 0.654 11.224 3.960 11.016 0.000 0.153 246 G C -1.291 173.183 174.900 -0.710 0.000 1.216 246 G CA -0.402 44.460 45.100 -0.396 0.000 0.943 246 G HN 0.328 nan 8.290 nan 0.000 0.611 247 Y N -1.971 118.257 120.300 -0.121 0.000 2.896 247 Y HA 0.514 11.677 4.550 11.023 0.000 0.317 247 Y C -0.554 175.167 175.900 -0.297 0.000 1.444 247 Y CA -1.017 56.994 58.100 -0.148 0.000 1.084 247 Y CB 1.744 40.153 38.460 -0.085 0.000 1.382 247 Y HN 0.419 nan 8.280 nan 0.000 0.471 248 N N 0.775 119.425 118.700 -0.084 0.000 2.696 248 N HA 0.354 11.704 4.740 11.016 0.000 0.246 248 N C -1.133 174.310 175.510 -0.112 0.000 1.057 248 N CA -0.409 52.466 53.050 -0.292 0.000 0.867 248 N CB 1.043 39.295 38.487 -0.390 0.000 1.141 248 N HN 0.533 nan 8.380 nan 0.000 0.517 249 V N 0.696 120.553 119.914 -0.094 0.000 2.915 249 V HA 0.517 11.246 4.120 11.016 0.000 0.364 249 V C 0.584 176.652 176.094 -0.043 0.000 1.354 249 V CA -0.708 61.557 62.300 -0.058 0.000 1.213 249 V CB -0.769 31.015 31.823 -0.065 0.000 1.268 249 V HN 0.286 nan 8.190 nan 0.000 0.557 250 R N 2.532 122.999 120.500 -0.054 0.000 2.643 250 R HA 0.393 11.342 4.340 11.016 0.000 0.270 250 R C -2.279 174.028 176.300 0.013 0.000 1.061 250 R CA -1.073 55.020 56.100 -0.013 0.000 1.107 250 R CB 0.456 30.754 30.300 -0.002 0.000 0.999 250 R HN 0.359 nan 8.270 nan 0.000 0.460 251 P HA 0.185 nan 4.420 nan 0.000 0.281 251 P C -0.570 176.758 177.300 0.047 0.000 1.264 251 P CA -0.506 62.614 63.100 0.033 0.000 0.824 251 P CB 0.742 32.459 31.700 0.028 0.000 1.092 252 L N 0.931 122.180 121.223 0.044 0.000 2.395 252 L HA 0.130 11.080 4.340 11.016 0.000 0.269 252 L C 2.117 179.024 176.870 0.061 0.000 1.133 252 L CA -0.126 54.752 54.840 0.064 0.000 0.812 252 L CB 0.264 42.358 42.059 0.058 0.000 1.125 252 L HN 0.448 nan 8.230 nan 0.000 0.452 253 E N 1.835 122.093 120.200 0.097 0.000 2.130 253 E HA -0.251 10.709 4.350 11.016 0.000 0.196 253 E C 1.956 178.575 176.600 0.031 0.000 0.998 253 E CA 1.862 58.323 56.400 0.101 0.000 0.806 253 E CB 0.019 29.800 29.700 0.135 0.000 0.738 253 E HN 0.582 nan 8.360 nan 0.000 0.459 254 M N -0.418 119.194 119.600 0.019 0.000 2.108 254 M HA -0.189 10.900 4.480 11.016 0.000 0.261 254 M C 2.284 178.512 176.300 -0.120 0.000 1.066 254 M CA 1.657 56.919 55.300 -0.063 0.000 1.107 254 M CB -0.090 32.499 32.600 -0.018 0.000 1.356 254 M HN 0.069 nan 8.290 nan 0.000 0.406 255 S N 0.077 115.730 115.700 -0.077 0.000 2.368 255 S HA -0.108 10.972 4.470 11.016 0.000 0.225 255 S C 1.914 176.361 174.600 -0.255 0.000 1.030 255 S CA 1.412 59.540 58.200 -0.121 0.000 0.999 255 S CB -0.792 62.371 63.200 -0.062 0.000 0.844 255 S HN 0.712 nan 8.310 nan 0.000 0.459 256 G N 1.045 109.719 108.800 -0.211 0.000 2.432 256 G HA2 -0.009 10.560 3.960 11.016 0.000 0.219 256 G HA3 -0.009 10.560 3.960 11.016 0.000 0.219 256 G C 1.490 176.299 174.900 -0.153 0.000 1.135 256 G CA 0.855 45.799 45.100 -0.260 0.000 0.767 256 G HN 0.573 nan 8.290 nan 0.000 0.550 257 A N 0.649 123.372 122.820 -0.161 0.000 1.897 257 A HA 0.159 11.088 4.320 11.016 0.000 0.215 257 A C 2.359 179.798 177.584 -0.242 0.000 1.181 257 A CA 0.997 52.882 52.037 -0.253 0.000 0.620 257 A CB -0.257 18.367 19.000 -0.626 0.000 0.821 257 A HN 0.358 nan 8.150 nan 0.000 0.443 258 I N -0.261 120.125 120.570 -0.306 0.000 2.252 258 I HA -0.156 10.623 4.170 11.016 0.000 0.245 258 I C 2.689 178.664 176.117 -0.238 0.000 1.102 258 I CA 1.001 62.077 61.300 -0.373 0.000 1.385 258 I CB -0.614 37.107 38.000 -0.465 0.000 1.064 258 I HN 0.382 nan 8.210 nan 0.000 0.414 259 G N 1.371 110.010 108.800 -0.269 0.000 2.442 259 G HA2 -0.230 10.339 3.960 11.016 0.000 0.219 259 G HA3 -0.230 10.340 3.960 11.016 0.000 0.219 259 G C 1.701 176.712 174.900 0.185 0.000 1.141 259 G CA 0.711 45.681 45.100 -0.215 0.000 0.763 259 G HN 0.321 nan 8.290 nan 0.000 0.554 260 I N 0.530 121.202 120.570 0.169 0.000 2.208 260 I HA -0.153 10.626 4.170 11.016 0.000 0.245 260 I C 2.733 178.911 176.117 0.102 0.000 1.097 260 I CA 1.128 62.567 61.300 0.232 0.000 1.363 260 I CB -0.078 38.046 38.000 0.206 0.000 1.051 260 I HN 0.109 nan 8.210 nan 0.000 0.413 261 E N 0.403 120.611 120.200 0.014 0.000 2.072 261 E HA -0.190 10.770 4.350 11.016 0.000 0.191 261 E C 2.208 178.799 176.600 -0.015 0.000 0.985 261 E CA 0.921 57.303 56.400 -0.029 0.000 0.801 261 E CB -0.286 29.355 29.700 -0.099 0.000 0.750 261 E HN 0.539 nan 8.360 nan 0.000 0.452 262 Q N 0.434 120.254 119.800 0.033 0.000 2.084 262 Q HA -0.069 10.880 4.340 11.016 0.000 0.202 262 Q C 2.541 178.572 176.000 0.051 0.000 0.978 262 Q CA 0.746 56.612 55.803 0.104 0.000 0.844 262 Q CB -0.305 28.572 28.738 0.231 0.000 0.898 262 Q HN 0.341 nan 8.270 nan 0.000 0.426 263 L N 0.539 121.821 121.223 0.099 0.000 2.131 263 L HA -0.205 10.744 4.340 11.016 0.000 0.210 263 L C 2.383 179.197 176.870 -0.093 0.000 1.092 263 L CA 1.170 56.020 54.840 0.018 0.000 0.759 263 L CB -0.319 41.755 42.059 0.025 0.000 0.903 263 L HN 0.179 nan 8.230 nan 0.000 0.435 264 K N 0.302 120.651 120.400 -0.084 0.000 2.057 264 K HA -0.156 10.774 4.320 11.016 0.000 0.207 264 K C 2.011 178.494 176.600 -0.196 0.000 1.049 264 K CA 1.262 57.478 56.287 -0.118 0.000 0.931 264 K CB 0.005 32.455 32.500 -0.082 0.000 0.714 264 K HN 0.292 nan 8.250 nan 0.000 0.440 265 K N 0.598 120.813 120.400 -0.309 0.000 2.366 265 K HA -0.046 10.884 4.320 11.016 0.000 0.198 265 K C 1.896 178.025 176.600 -0.784 0.000 1.044 265 K CA 0.269 56.194 56.287 -0.605 0.000 0.973 265 K CB -0.041 31.898 32.500 -0.934 0.000 0.767 265 K HN -0.000 nan 8.250 nan 0.000 0.475 266 L N 2.569 123.514 121.223 -0.463 0.000 2.034 266 L HA -0.188 10.761 4.340 11.016 0.000 0.217 266 L C -1.175 175.660 176.870 -0.058 0.000 1.077 266 L CA 2.124 56.856 54.840 -0.180 0.000 0.769 266 L CB -0.982 41.078 42.059 0.001 0.000 0.890 266 L HN 0.061 nan 8.230 nan 0.000 0.435 267 P HA -0.202 nan 4.420 nan 0.000 0.216 267 P C 1.542 178.859 177.300 0.028 0.000 1.150 267 P CA 1.562 64.650 63.100 -0.020 0.000 0.837 267 P CB -0.250 31.417 31.700 -0.055 0.000 0.786 268 R N -0.916 119.567 120.500 -0.029 0.000 2.090 268 R HA -0.036 10.914 4.340 11.016 0.000 0.228 268 R C 2.308 178.744 176.300 0.226 0.000 1.110 268 R CA 1.056 57.190 56.100 0.055 0.000 0.973 268 R CB -0.662 29.646 30.300 0.014 0.000 0.869 268 R HN 0.190 nan 8.270 nan 0.000 0.440 269 F N 0.585 120.587 119.950 0.087 0.000 2.095 269 F HA -0.258 10.880 4.527 11.018 0.000 0.298 269 F C 2.308 178.187 175.800 0.132 0.000 1.104 269 F CA 0.208 58.269 58.000 0.103 0.000 1.232 269 F CB -0.072 39.006 39.000 0.131 0.000 0.987 269 F HN 0.024 nan 8.300 nan 0.000 0.475 270 I N -0.254 120.534 120.570 0.362 0.000 2.226 270 I HA -0.280 10.499 4.170 11.016 0.000 0.245 270 I C 2.669 178.932 176.117 0.242 0.000 1.100 270 I CA 1.309 62.789 61.300 0.300 0.000 1.374 270 I CB -1.569 36.576 38.000 0.242 0.000 1.057 270 I HN 0.100 nan 8.210 nan 0.000 0.413 271 S N 0.604 116.423 115.700 0.198 0.000 2.368 271 S HA -0.112 10.967 4.470 11.016 0.000 0.225 271 S C 2.213 176.913 174.600 0.165 0.000 1.030 271 S CA 1.390 59.690 58.200 0.166 0.000 0.999 271 S CB -0.234 63.043 63.200 0.128 0.000 0.844 271 S HN 0.212 nan 8.310 nan 0.000 0.459 272 V N 2.051 122.062 119.914 0.163 0.000 2.343 272 V HA -0.121 10.608 4.120 11.016 0.000 0.247 272 V C 2.686 178.837 176.094 0.096 0.000 1.051 272 V CA 2.035 64.405 62.300 0.116 0.000 1.036 272 V CB -0.708 31.171 31.823 0.093 0.000 0.654 272 V HN 0.443 nan 8.190 nan 0.000 0.451 273 R N -0.344 120.229 120.500 0.121 0.000 2.096 273 R HA -0.120 10.830 4.340 11.016 0.000 0.235 273 R C 2.501 178.899 176.300 0.163 0.000 1.127 273 R CA 1.415 57.579 56.100 0.108 0.000 0.968 273 R CB -0.309 30.083 30.300 0.153 0.000 0.861 273 R HN 0.478 nan 8.270 nan 0.000 0.440 274 R N 0.426 121.059 120.500 0.222 0.000 2.115 274 R HA -0.046 10.903 4.340 11.016 0.000 0.226 274 R C 1.981 178.365 176.300 0.140 0.000 1.100 274 R CA 1.025 57.261 56.100 0.226 0.000 0.980 274 R CB -0.000 30.476 30.300 0.294 0.000 0.875 274 R HN 0.171 nan 8.270 nan 0.000 0.445 275 K N 0.087 120.586 120.400 0.164 0.000 2.167 275 K HA -0.007 10.922 4.320 11.016 0.000 0.203 275 K C 1.622 178.384 176.600 0.269 0.000 1.052 275 K CA 0.736 57.146 56.287 0.206 0.000 0.956 275 K CB 0.055 32.690 32.500 0.226 0.000 0.735 275 K HN 0.088 nan 8.250 nan 0.000 0.451 276 N N 1.204 120.017 118.700 0.188 0.000 2.142 276 N HA -0.100 11.249 4.740 11.016 0.000 0.186 276 N C 1.726 177.376 175.510 0.234 0.000 1.023 276 N CA 1.265 54.445 53.050 0.218 0.000 0.852 276 N CB -0.280 38.287 38.487 0.133 0.000 0.998 276 N HN 0.137 nan 8.380 nan 0.000 0.424 277 A N 1.272 124.130 122.820 0.063 0.000 1.908 277 A HA -0.163 10.767 4.320 11.016 0.000 0.218 277 A C 2.118 179.587 177.584 -0.191 0.000 1.181 277 A CA 1.486 53.342 52.037 -0.302 0.000 0.627 277 A CB -0.623 17.656 19.000 -1.202 0.000 0.818 277 A HN 0.333 nan 8.150 nan 0.000 0.445 278 E N -1.835 118.344 120.200 -0.035 0.000 2.085 278 E HA -0.239 10.720 4.350 11.016 0.000 0.194 278 E C 1.845 178.492 176.600 0.079 0.000 0.994 278 E CA 1.629 58.051 56.400 0.037 0.000 0.801 278 E CB -0.281 29.480 29.700 0.101 0.000 0.743 278 E HN 0.791 nan 8.360 nan 0.000 0.453 279 Y N -0.136 120.197 120.300 0.053 0.000 2.200 279 Y HA -0.243 10.916 4.550 11.014 0.000 0.290 279 Y C 2.008 177.934 175.900 0.043 0.000 1.137 279 Y CA 1.608 59.748 58.100 0.066 0.000 1.163 279 Y CB -0.256 38.332 38.460 0.213 0.000 0.988 279 Y HN 0.082 nan 8.280 nan 0.000 0.518 280 F N 0.343 120.281 119.950 -0.021 0.000 2.069 280 F HA -0.274 10.865 4.527 11.021 0.000 0.298 280 F C 1.855 177.589 175.800 -0.110 0.000 1.113 280 F CA 1.891 59.782 58.000 -0.181 0.000 1.214 280 F CB -0.767 37.717 39.000 -0.859 0.000 0.978 280 F HN 0.028 nan 8.300 nan 0.000 0.474 281 L N 0.216 121.292 121.223 -0.245 0.000 2.079 281 L HA -0.240 10.709 4.340 11.016 0.000 0.210 281 L C 2.211 178.949 176.870 -0.220 0.000 1.081 281 L CA 1.946 56.639 54.840 -0.246 0.000 0.752 281 L CB -0.900 41.113 42.059 -0.077 0.000 0.896 281 L HN 0.252 nan 8.230 nan 0.000 0.433 282 D N -0.012 120.259 120.400 -0.215 0.000 2.117 282 D HA -0.202 11.048 4.640 11.016 0.000 0.198 282 D C 2.156 178.270 176.300 -0.311 0.000 0.982 282 D CA 1.315 55.175 54.000 -0.232 0.000 0.828 282 D CB 0.183 40.830 40.800 -0.255 0.000 0.967 282 D HN 0.039 nan 8.370 nan 0.000 0.464 283 K N -1.460 118.698 120.400 -0.403 0.000 2.228 283 K HA 0.051 10.981 4.320 11.016 0.000 0.202 283 K C 0.995 177.205 176.600 -0.649 0.000 1.051 283 K CA 0.665 56.647 56.287 -0.509 0.000 0.960 283 K CB 0.061 32.245 32.500 -0.526 0.000 0.743 283 K HN 0.204 nan 8.250 nan 0.000 0.458 284 F N 0.588 120.275 119.950 -0.438 0.000 2.704 284 F HA 0.114 11.254 4.527 11.021 0.000 0.304 284 F C 1.435 177.110 175.800 -0.209 0.000 1.094 284 F CA -0.208 57.582 58.000 -0.349 0.000 1.275 284 F CB 0.382 39.013 39.000 -0.615 0.000 1.073 284 F HN -0.102 nan 8.300 nan 0.000 0.586 285 K N -0.328 120.028 120.400 -0.073 0.000 2.160 285 K HA -0.167 10.762 4.320 11.016 0.000 0.206 285 K C 0.105 176.706 176.600 0.001 0.000 1.047 285 K CA 2.012 58.284 56.287 -0.024 0.000 0.930 285 K CB -0.242 32.230 32.500 -0.046 0.000 0.720 285 K HN 0.127 nan 8.250 nan 0.000 0.450 286 D N 0.384 120.760 120.400 -0.041 0.000 2.559 286 D HA 0.017 11.267 4.640 11.016 0.000 0.234 286 D C -0.436 175.833 176.300 -0.052 0.000 1.226 286 D CA -0.209 53.767 54.000 -0.041 0.000 0.830 286 D CB -0.085 40.673 40.800 -0.070 0.000 1.028 286 D HN 0.273 nan 8.370 nan 0.000 0.492 287 H N 2.648 121.666 119.070 -0.085 0.000 3.001 287 H HA -0.007 11.160 4.556 11.018 0.000 0.334 287 H C -1.272 174.002 175.328 -0.091 0.000 1.034 287 H CA -0.569 55.405 56.048 -0.122 0.000 1.420 287 H CB 1.617 31.343 29.762 -0.059 0.000 1.405 287 H HN -0.079 nan 8.280 nan 0.000 0.593 288 P HA -0.151 nan 4.420 nan 0.000 0.217 288 P C 0.285 177.715 177.300 0.217 0.000 1.150 288 P CA 1.651 64.701 63.100 -0.084 0.000 0.832 288 P CB -0.087 31.543 31.700 -0.117 0.000 0.787 289 Y N -3.296 117.257 120.300 0.422 0.000 2.717 289 Y HA 0.580 11.739 4.550 11.014 0.000 0.250 289 Y C 0.045 176.065 175.900 0.200 0.000 1.149 289 Y CA -0.891 57.368 58.100 0.265 0.000 1.211 289 Y CB -0.334 38.230 38.460 0.174 0.000 1.289 289 Y HN -0.286 nan 8.280 nan 0.000 0.552 290 L N 1.837 123.117 121.223 0.094 0.000 2.410 290 L HA 0.495 11.445 4.340 11.016 0.000 0.270 290 L C -1.106 175.847 176.870 0.137 0.000 0.983 290 L CA -0.873 53.950 54.840 -0.028 0.000 0.822 290 L CB 2.057 43.806 42.059 -0.518 0.000 1.285 290 L HN 0.033 nan 8.230 nan 0.000 0.409 291 D N 1.790 122.309 120.400 0.199 0.000 2.175 291 D HA 0.481 11.731 4.640 11.016 0.000 0.248 291 D C -0.260 176.190 176.300 0.251 0.000 1.047 291 D CA -0.104 54.020 54.000 0.207 0.000 0.883 291 D CB 2.731 43.643 40.800 0.187 0.000 1.180 291 D HN 0.242 nan 8.370 nan 0.000 0.438 292 V N -0.057 119.992 119.914 0.225 0.000 3.211 292 V HA 0.434 11.164 4.120 11.016 0.000 0.319 292 V C 0.154 176.395 176.094 0.245 0.000 1.096 292 V CA -0.999 61.448 62.300 0.245 0.000 1.029 292 V CB 1.302 33.273 31.823 0.246 0.000 1.137 292 V HN 0.444 nan 8.190 nan 0.000 0.453 293 Q N 0.912 120.894 119.800 0.303 0.000 2.297 293 Q HA 0.173 11.123 4.340 11.016 0.000 0.267 293 Q C -0.070 176.086 176.000 0.260 0.000 1.006 293 Q CA 0.082 56.038 55.803 0.254 0.000 0.896 293 Q CB 0.639 29.514 28.738 0.229 0.000 1.186 293 Q HN 0.837 nan 8.270 nan 0.000 0.392 294 Q N 3.442 123.337 119.800 0.159 0.000 2.293 294 Q HA 0.026 10.975 4.340 11.016 0.000 0.263 294 Q C -0.799 175.261 176.000 0.100 0.000 1.002 294 Q CA -0.044 55.845 55.803 0.144 0.000 0.910 294 Q CB 0.768 29.563 28.738 0.094 0.000 1.185 294 Q HN 0.604 nan 8.270 nan 0.000 0.401 295 E N 2.555 122.850 120.200 0.158 0.000 2.360 295 E HA 0.097 11.056 4.350 11.016 0.000 0.269 295 E C -1.078 175.561 176.600 0.065 0.000 1.022 295 E CA 0.057 56.505 56.400 0.079 0.000 0.887 295 E CB 0.827 30.672 29.700 0.241 0.000 0.990 295 E HN 0.475 nan 8.360 nan 0.000 0.426 296 T N 3.511 118.074 114.554 0.016 0.000 2.786 296 T HA 0.525 11.485 4.350 11.016 0.000 0.283 296 T C 0.229 175.021 174.700 0.152 0.000 0.992 296 T CA -0.022 62.123 62.100 0.075 0.000 0.954 296 T CB 1.350 70.214 68.868 -0.006 0.000 0.934 296 T HN 0.881 nan 8.240 nan 0.000 0.440 297 G N 3.758 112.692 108.800 0.222 0.000 2.574 297 G HA2 -0.223 10.346 3.960 11.016 0.000 0.286 297 G HA3 -0.223 10.346 3.960 11.016 0.000 0.286 297 G C -0.602 174.385 174.900 0.145 0.000 1.212 297 G CA -0.195 45.027 45.100 0.204 0.000 0.979 297 G HN 0.748 nan 8.290 nan 0.000 0.557 298 E N 0.694 120.983 120.200 0.147 0.000 2.149 298 E HA 0.489 11.448 4.350 11.016 0.000 0.255 298 E C 0.033 176.684 176.600 0.085 0.000 0.888 298 E CA 0.012 56.499 56.400 0.144 0.000 0.742 298 E CB 1.464 31.256 29.700 0.154 0.000 1.164 298 E HN 0.562 nan 8.360 nan 0.000 0.422 299 S N 1.480 117.154 115.700 -0.043 0.000 2.585 299 S HA 0.035 11.115 4.470 11.016 0.000 0.273 299 S C 1.137 175.656 174.600 -0.136 0.000 1.339 299 S CA -0.139 57.881 58.200 -0.301 0.000 1.028 299 S CB 0.792 63.404 63.200 -0.980 0.000 0.906 299 S HN 0.514 nan 8.310 nan 0.000 0.528 300 S N 2.376 118.033 115.700 -0.071 0.000 2.577 300 S HA 0.108 11.188 4.470 11.016 0.000 0.219 300 S C -0.208 174.625 174.600 0.388 0.000 0.962 300 S CA -0.450 57.854 58.200 0.174 0.000 0.921 300 S CB -0.964 62.253 63.200 0.027 0.000 0.789 300 S HN 0.866 nan 8.310 nan 0.000 0.497 301 W N 0.994 122.417 121.300 0.205 0.000 6.550 301 W HA -0.278 10.990 4.660 11.014 0.000 0.429 301 W C 0.588 177.103 176.519 -0.006 0.000 1.764 301 W CA -0.069 57.330 57.345 0.090 0.000 1.058 301 W CB -2.377 27.114 29.460 0.051 0.000 2.943 301 W HN 0.470 nan 8.180 nan 0.000 1.385 302 F N 1.118 121.120 119.950 0.088 0.000 2.126 302 F HA 0.101 11.231 4.527 11.005 0.000 0.299 302 F C 1.697 177.381 175.800 -0.193 0.000 1.096 302 F CA 2.389 60.350 58.000 -0.065 0.000 1.255 302 F CB 0.053 39.070 39.000 0.028 0.000 0.997 302 F HN 0.071 nan 8.300 nan 0.000 0.479 303 G N -1.876 106.887 108.800 -0.061 0.000 2.606 303 G HA2 0.403 10.973 3.960 11.016 0.000 0.300 303 G HA3 0.403 10.973 3.960 11.016 0.000 0.300 303 G C -1.866 172.644 174.900 -0.651 0.000 1.360 303 G CA -0.926 43.770 45.100 -0.672 0.000 0.783 303 G HN -0.018 nan 8.290 nan 0.000 0.484 304 F N 1.989 121.449 119.950 -0.816 0.000 2.375 304 F HA 0.498 11.637 4.527 11.021 0.000 0.361 304 F C 0.993 176.361 175.800 -0.719 0.000 1.117 304 F CA -0.857 56.644 58.000 -0.831 0.000 1.037 304 F CB 2.149 40.264 39.000 -1.475 0.000 1.192 304 F HN 0.468 nan 8.300 nan 0.000 0.452 305 S N 2.964 118.578 115.700 -0.145 0.000 2.616 305 S HA 0.752 11.832 4.470 11.016 0.000 0.277 305 S C -1.011 173.436 174.600 -0.257 0.000 1.234 305 S CA -0.503 57.664 58.200 -0.055 0.000 1.028 305 S CB 1.171 64.466 63.200 0.159 0.000 0.988 305 S HN 0.469 nan 8.310 nan 0.000 0.522 306 F N 0.462 120.483 119.950 0.118 0.000 2.581 306 F HA 0.542 11.678 4.527 11.015 0.000 0.311 306 F C -0.465 175.383 175.800 0.080 0.000 1.113 306 F CA -1.109 56.929 58.000 0.063 0.000 0.935 306 F CB 1.899 40.882 39.000 -0.028 0.000 1.232 306 F HN 0.401 nan 8.300 nan 0.000 0.445 307 I N 4.399 125.155 120.570 0.310 0.000 2.436 307 I HA 0.376 11.156 4.170 11.016 0.000 0.289 307 I C -0.148 176.113 176.117 0.240 0.000 1.010 307 I CA -0.619 60.827 61.300 0.243 0.000 1.098 307 I CB 1.911 40.074 38.000 0.270 0.000 1.266 307 I HN 0.516 nan 8.210 nan 0.000 0.434 308 I N 5.460 126.144 120.570 0.191 0.000 2.618 308 I HA 0.014 10.794 4.170 11.016 0.000 0.284 308 I C 0.919 177.222 176.117 0.310 0.000 1.146 308 I CA -0.022 61.407 61.300 0.215 0.000 1.425 308 I CB 0.300 38.384 38.000 0.141 0.000 1.383 308 I HN 0.421 nan 8.210 nan 0.000 0.562 309 K N 5.890 126.459 120.400 0.281 0.000 2.382 309 K HA 0.145 11.075 4.320 11.016 0.000 0.275 309 K C -0.099 176.648 176.600 0.245 0.000 1.009 309 K CA -0.373 56.062 56.287 0.247 0.000 0.970 309 K CB 0.510 33.133 32.500 0.204 0.000 0.934 309 K HN 0.407 nan 8.250 nan 0.000 0.479 310 K N 1.914 122.420 120.400 0.178 0.000 2.414 310 K HA -0.071 10.858 4.320 11.016 0.000 0.272 310 K C -0.477 176.185 176.600 0.104 0.000 0.993 310 K CA 0.509 56.880 56.287 0.140 0.000 0.964 310 K CB 0.305 32.792 32.500 -0.021 0.000 0.925 310 K HN 0.583 nan 8.250 nan 0.000 0.487 311 D N 0.436 120.895 120.400 0.098 0.000 2.870 311 D HA -0.171 11.078 4.640 11.016 0.000 0.228 311 D C 0.556 176.895 176.300 0.064 0.000 1.147 311 D CA 1.416 55.455 54.000 0.065 0.000 0.757 311 D CB -1.081 39.745 40.800 0.044 0.000 1.091 311 D HN 0.549 nan 8.370 nan 0.000 0.429 312 S N -1.580 114.168 115.700 0.080 0.000 2.492 312 S HA 0.336 11.415 4.470 11.016 0.000 0.218 312 S C 1.904 176.506 174.600 0.004 0.000 1.016 312 S CA 0.821 59.063 58.200 0.069 0.000 0.916 312 S CB 0.779 64.058 63.200 0.132 0.000 0.791 312 S HN 1.107 nan 8.310 nan 0.000 0.513 313 G N 0.630 109.433 108.800 0.005 0.000 2.160 313 G HA2 -0.204 10.365 3.960 11.016 0.000 0.251 313 G HA3 -0.204 10.365 3.960 11.016 0.000 0.251 313 G C -0.069 174.785 174.900 -0.076 0.000 1.008 313 G CA 0.208 45.291 45.100 -0.029 0.000 0.724 313 G HN 0.780 nan 8.290 nan 0.000 0.514 314 V N 1.925 121.790 119.914 -0.082 0.000 2.435 314 V HA 0.561 11.290 4.120 11.016 0.000 0.290 314 V C 0.404 176.461 176.094 -0.060 0.000 1.030 314 V CA -1.092 61.125 62.300 -0.138 0.000 0.881 314 V CB 1.701 33.377 31.823 -0.244 0.000 0.983 314 V HN 0.225 nan 8.190 nan 0.000 0.445 315 I N 4.998 125.531 120.570 -0.062 0.000 2.331 315 I HA 0.390 11.169 4.170 11.016 0.000 0.292 315 I C 1.408 177.509 176.117 -0.027 0.000 0.998 315 I CA -0.074 61.204 61.300 -0.037 0.000 1.267 315 I CB 1.080 39.060 38.000 -0.034 0.000 1.386 315 I HN 0.700 nan 8.210 nan 0.000 0.476 316 R N 5.662 126.149 120.500 -0.022 0.000 2.096 316 R HA -0.186 10.763 4.340 11.016 0.000 0.240 316 R C 1.662 177.961 176.300 -0.002 0.000 1.139 316 R CA 1.882 57.977 56.100 -0.008 0.000 0.952 316 R CB 0.127 30.418 30.300 -0.015 0.000 0.854 316 R HN 0.527 nan 8.270 nan 0.000 0.436 317 K N 0.021 120.416 120.400 -0.008 0.000 2.160 317 K HA -0.239 10.691 4.320 11.016 0.000 0.206 317 K C 2.275 178.874 176.600 -0.001 0.000 1.047 317 K CA 1.963 58.249 56.287 -0.002 0.000 0.930 317 K CB -0.076 32.421 32.500 -0.005 0.000 0.720 317 K HN 0.402 nan 8.250 nan 0.000 0.450 318 Q N 0.317 120.112 119.800 -0.009 0.000 2.123 318 Q HA -0.029 10.920 4.340 11.016 0.000 0.199 318 Q C 2.099 178.098 176.000 -0.001 0.000 0.966 318 Q CA 0.776 56.574 55.803 -0.010 0.000 0.845 318 Q CB 0.130 28.853 28.738 -0.026 0.000 0.907 318 Q HN 0.296 nan 8.270 nan 0.000 0.439 319 L N -0.395 120.830 121.223 0.002 0.000 2.056 319 L HA -0.175 10.775 4.340 11.016 0.000 0.207 319 L C 2.282 179.161 176.870 0.014 0.000 1.078 319 L CA 0.759 55.608 54.840 0.014 0.000 0.749 319 L CB -0.441 41.632 42.059 0.022 0.000 0.901 319 L HN 0.125 nan 8.230 nan 0.000 0.433 320 V N -0.060 119.865 119.914 0.019 0.000 2.295 320 V HA -0.304 10.426 4.120 11.016 0.000 0.246 320 V C 2.383 178.492 176.094 0.025 0.000 1.049 320 V CA 1.868 64.184 62.300 0.027 0.000 1.024 320 V CB -0.440 31.402 31.823 0.031 0.000 0.648 320 V HN 0.433 nan 8.190 nan 0.000 0.447 321 E N 0.198 120.410 120.200 0.021 0.000 2.097 321 E HA -0.256 10.703 4.350 11.016 0.000 0.196 321 E C 2.067 178.680 176.600 0.023 0.000 1.000 321 E CA 1.876 58.289 56.400 0.022 0.000 0.804 321 E CB -0.241 29.469 29.700 0.015 0.000 0.740 321 E HN 0.721 nan 8.360 nan 0.000 0.454 322 N N -0.024 118.686 118.700 0.017 0.000 2.142 322 N HA -0.133 11.216 4.740 11.016 0.000 0.186 322 N C 1.896 177.414 175.510 0.013 0.000 1.023 322 N CA 0.630 53.689 53.050 0.016 0.000 0.852 322 N CB -0.034 38.460 38.487 0.012 0.000 0.998 322 N HN 0.081 nan 8.380 nan 0.000 0.424 323 L N 0.968 122.198 121.223 0.011 0.000 2.046 323 L HA -0.164 10.786 4.340 11.016 0.000 0.208 323 L C 1.729 178.623 176.870 0.040 0.000 1.077 323 L CA 1.298 56.143 54.840 0.009 0.000 0.747 323 L CB -0.498 41.563 42.059 0.004 0.000 0.896 323 L HN 0.249 nan 8.230 nan 0.000 0.432 324 N N -0.732 117.994 118.700 0.045 0.000 2.120 324 N HA -0.154 11.195 4.740 11.016 0.000 0.188 324 N C 1.795 177.347 175.510 0.071 0.000 1.024 324 N CA 1.418 54.504 53.050 0.059 0.000 0.852 324 N CB -0.003 38.515 38.487 0.052 0.000 1.003 324 N HN 0.172 nan 8.380 nan 0.000 0.424 325 S N 0.175 115.912 115.700 0.061 0.000 2.453 325 S HA 0.024 11.103 4.470 11.016 0.000 0.231 325 S C 1.804 176.464 174.600 0.100 0.000 1.005 325 S CA 0.650 58.891 58.200 0.069 0.000 0.949 325 S CB 0.037 63.269 63.200 0.054 0.000 0.774 325 S HN 0.426 nan 8.310 nan 0.000 0.510 326 A N 0.589 123.474 122.820 0.108 0.000 2.218 326 A HA 0.512 11.442 4.320 11.016 0.000 0.209 326 A C 1.621 179.374 177.584 0.282 0.000 1.168 326 A CA 0.622 52.768 52.037 0.181 0.000 0.804 326 A CB -0.652 18.374 19.000 0.044 0.000 0.834 326 A HN 0.866 nan 8.150 nan 0.000 0.482 327 G N -0.752 108.165 108.800 0.195 0.000 2.137 327 G HA2 -0.201 10.368 3.960 11.016 0.000 0.237 327 G HA3 -0.201 10.368 3.960 11.016 0.000 0.237 327 G C -0.067 174.974 174.900 0.235 0.000 1.002 327 G CA 0.265 45.487 45.100 0.204 0.000 0.702 327 G HN 0.515 nan 8.290 nan 0.000 0.515 328 I N 0.868 121.549 120.570 0.184 0.000 2.355 328 I HA 0.325 11.104 4.170 11.016 0.000 0.288 328 I C 0.457 176.602 176.117 0.047 0.000 0.999 328 I CA -0.746 60.632 61.300 0.130 0.000 1.163 328 I CB 1.351 39.390 38.000 0.065 0.000 1.316 328 I HN 0.063 nan 8.210 nan 0.000 0.454 329 E N 5.485 125.708 120.200 0.039 0.000 2.360 329 E HA 0.301 11.260 4.350 11.016 0.000 0.269 329 E C -0.715 175.871 176.600 -0.022 0.000 1.022 329 E CA -0.218 56.202 56.400 0.033 0.000 0.887 329 E CB 1.138 30.878 29.700 0.067 0.000 0.990 329 E HN 0.723 nan 8.360 nan 0.000 0.426 330 C N 2.040 121.361 119.300 0.035 0.000 3.090 330 C HA 0.837 11.906 4.460 11.016 0.000 0.305 330 C C -0.563 174.505 174.990 0.130 0.000 1.292 330 C CA -1.089 57.967 59.018 0.064 0.000 1.482 330 C CB 1.607 29.381 27.740 0.056 0.000 1.897 330 C HN 1.006 nan 8.230 nan 0.000 0.469 331 R N 1.382 122.007 120.500 0.207 0.000 2.836 331 R HA 0.816 11.766 4.340 11.016 0.000 0.269 331 R C -3.089 173.314 176.300 0.171 0.000 1.010 331 R CA -1.058 55.157 56.100 0.192 0.000 0.930 331 R CB 2.020 32.452 30.300 0.219 0.000 1.218 331 R HN 0.581 nan 8.270 nan 0.000 0.473 332 P HA 0.165 nan 4.420 nan 0.000 0.274 332 P C -0.360 176.969 177.300 0.048 0.000 1.256 332 P CA -0.221 62.930 63.100 0.084 0.000 0.795 332 P CB 0.458 32.192 31.700 0.056 0.000 1.038 333 I N 1.340 121.940 120.570 0.049 0.000 2.389 333 I HA -0.023 10.757 4.170 11.016 0.000 0.295 333 I C 1.019 177.111 176.117 -0.042 0.000 1.117 333 I CA 0.188 61.483 61.300 -0.008 0.000 1.317 333 I CB -0.653 37.382 38.000 0.059 0.000 1.431 333 I HN 0.220 nan 8.210 nan 0.000 0.521 334 V N 3.634 123.465 119.914 -0.139 0.000 0.689 334 V HA -0.464 10.266 4.120 11.016 0.000 0.092 334 V C 1.629 177.785 176.094 0.103 0.000 0.794 334 V CA 2.201 64.491 62.300 -0.016 0.000 3.101 334 V CB -1.661 30.160 31.823 -0.003 0.000 0.198 334 V HN 0.922 nan 8.190 nan 0.000 0.106 335 T N -0.861 113.765 114.554 0.120 0.000 3.060 335 T HA 0.507 11.466 4.350 11.016 0.000 0.249 335 T C 1.172 175.903 174.700 0.053 0.000 1.079 335 T CA 1.459 63.612 62.100 0.089 0.000 1.013 335 T CB 0.519 69.443 68.868 0.094 0.000 0.975 335 T HN 2.764 nan 8.240 nan 0.000 0.518 336 G N 2.283 111.113 108.800 0.050 0.000 2.525 336 G HA2 -0.271 10.298 3.960 11.016 0.000 0.248 336 G HA3 -0.271 10.298 3.960 11.016 0.000 0.248 336 G C -0.357 174.561 174.900 0.031 0.000 1.238 336 G CA -0.229 44.889 45.100 0.029 0.000 0.926 336 G HN 0.804 nan 8.290 nan 0.000 0.574 337 N N 0.905 119.601 118.700 -0.008 0.000 2.406 337 N HA 0.349 11.698 4.740 11.016 0.000 0.265 337 N C 0.983 176.441 175.510 -0.087 0.000 1.203 337 N CA 0.239 53.269 53.050 -0.034 0.000 0.945 337 N CB -0.006 38.444 38.487 -0.061 0.000 1.165 337 N HN 0.579 nan 8.380 nan 0.000 0.485 338 F N 3.808 123.617 119.950 -0.236 0.000 2.250 338 F HA -0.048 11.069 4.527 10.985 0.000 0.301 338 F C 1.423 176.912 175.800 -0.519 0.000 1.077 338 F CA 1.102 58.875 58.000 -0.378 0.000 1.348 338 F CB 0.089 38.781 39.000 -0.514 0.000 1.040 338 F HN 0.584 nan 8.300 nan 0.000 0.509 339 L N 0.696 121.608 121.223 -0.518 0.000 2.549 339 L HA -0.184 10.765 4.340 11.016 0.000 0.229 339 L C 2.351 178.933 176.870 -0.480 0.000 1.158 339 L CA 1.229 55.690 54.840 -0.631 0.000 0.842 339 L CB -0.773 40.955 42.059 -0.552 0.000 0.952 339 L HN 0.175 nan 8.230 nan 0.000 0.452 340 K N -0.897 119.264 120.400 -0.398 0.000 2.432 340 K HA -0.041 10.889 4.320 11.016 0.000 0.196 340 K C 0.301 176.691 176.600 -0.350 0.000 1.038 340 K CA 0.561 56.668 56.287 -0.299 0.000 0.986 340 K CB -0.128 32.245 32.500 -0.212 0.000 0.782 340 K HN 0.254 nan 8.250 nan 0.000 0.485 341 N N 3.150 121.523 118.700 -0.545 0.000 3.178 341 N HA -0.028 11.322 4.740 11.016 0.000 0.300 341 N C 0.589 175.834 175.510 -0.440 0.000 1.242 341 N CA 0.516 53.251 53.050 -0.526 0.000 1.192 341 N CB 1.112 39.119 38.487 -0.801 0.000 1.463 341 N HN 0.382 nan 8.380 nan 0.000 0.539 342 T N -2.185 112.195 114.554 -0.291 0.000 2.759 342 T HA -0.172 10.788 4.350 11.016 0.000 0.269 342 T C 1.170 175.785 174.700 -0.142 0.000 1.042 342 T CA 1.114 63.092 62.100 -0.203 0.000 1.140 342 T CB 0.125 68.911 68.868 -0.137 0.000 0.864 342 T HN 0.126 nan 8.240 nan 0.000 0.455 343 D N 0.718 121.048 120.400 -0.116 0.000 2.097 343 D HA -0.041 11.209 4.640 11.016 0.000 0.195 343 D C 2.266 178.582 176.300 0.027 0.000 0.989 343 D CA 0.923 54.892 54.000 -0.051 0.000 0.827 343 D CB -0.605 40.181 40.800 -0.023 0.000 0.966 343 D HN 0.331 nan 8.370 nan 0.000 0.456 344 V N 0.749 120.681 119.914 0.030 0.000 2.667 344 V HA -0.105 10.624 4.120 11.016 0.000 0.252 344 V C 2.320 178.590 176.094 0.294 0.000 1.065 344 V CA 0.786 63.223 62.300 0.229 0.000 1.083 344 V CB -0.201 31.728 31.823 0.176 0.000 0.692 344 V HN 0.139 nan 8.190 nan 0.000 0.468 345 L N -0.441 120.761 121.223 -0.034 0.000 2.275 345 L HA -0.172 10.778 4.340 11.016 0.000 0.215 345 L C 2.474 179.460 176.870 0.193 0.000 1.119 345 L CA 1.443 56.222 54.840 -0.101 0.000 0.790 345 L CB -0.513 41.249 42.059 -0.496 0.000 0.919 345 L HN 0.279 nan 8.230 nan 0.000 0.443 346 K N -0.488 119.949 120.400 0.061 0.000 2.160 346 K HA -0.214 10.716 4.320 11.016 0.000 0.206 346 K C 1.747 178.304 176.600 -0.072 0.000 1.047 346 K CA 1.694 57.940 56.287 -0.069 0.000 0.930 346 K CB -0.113 32.192 32.500 -0.324 0.000 0.720 346 K HN 0.293 nan 8.250 nan 0.000 0.450 347 Y N -1.312 119.127 120.300 0.232 0.000 2.544 347 Y HA 0.048 11.207 4.550 11.015 0.000 0.286 347 Y C 0.374 176.387 175.900 0.188 0.000 1.141 347 Y CA -0.311 57.889 58.100 0.168 0.000 1.299 347 Y CB 0.226 38.747 38.460 0.101 0.000 1.030 347 Y HN -0.140 nan 8.280 nan 0.000 0.543 348 F N 0.432 120.554 119.950 0.288 0.000 2.377 348 F HA 0.212 11.347 4.527 11.012 0.000 0.328 348 F C 0.249 176.261 175.800 0.353 0.000 1.094 348 F CA -1.446 56.746 58.000 0.320 0.000 1.093 348 F CB 0.629 39.831 39.000 0.337 0.000 1.214 348 F HN -0.218 nan 8.300 nan 0.000 0.518 349 D N 2.433 123.107 120.400 0.456 0.000 2.493 349 D HA 0.184 11.434 4.640 11.016 0.000 0.235 349 D C -1.182 175.361 176.300 0.405 0.000 1.117 349 D CA -0.062 54.126 54.000 0.313 0.000 0.930 349 D CB -0.412 40.493 40.800 0.174 0.000 1.010 349 D HN 0.377 nan 8.370 nan 0.000 0.514 350 Y N -0.498 119.960 120.300 0.263 0.000 2.665 350 Y HA 0.792 11.957 4.550 11.025 0.000 0.336 350 Y C -0.815 175.211 175.900 0.209 0.000 1.085 350 Y CA -1.078 57.185 58.100 0.273 0.000 1.096 350 Y CB 1.643 40.382 38.460 0.464 0.000 1.301 350 Y HN 0.016 nan 8.280 nan 0.000 0.493 351 T N 0.903 115.580 114.554 0.205 0.000 2.894 351 T HA 0.597 11.557 4.350 11.016 0.000 0.309 351 T C -2.090 172.823 174.700 0.356 0.000 1.208 351 T CA -0.590 61.568 62.100 0.097 0.000 1.016 351 T CB 1.540 70.435 68.868 0.045 0.000 1.192 351 T HN 0.672 nan 8.240 nan 0.000 0.491 352 V N 3.789 123.848 119.914 0.241 0.000 2.417 352 V HA 0.390 11.120 4.120 11.016 0.000 0.291 352 V C -0.220 175.988 176.094 0.190 0.000 1.024 352 V CA -0.821 61.644 62.300 0.276 0.000 0.861 352 V CB 1.050 32.987 31.823 0.191 0.000 0.985 352 V HN 0.970 nan 8.190 nan 0.000 0.436 353 H N 6.029 125.179 119.070 0.132 0.000 2.690 353 H HA 0.311 11.476 4.556 11.015 0.000 0.314 353 H C 0.952 176.318 175.328 0.063 0.000 1.069 353 H CA 1.150 57.246 56.048 0.080 0.000 1.436 353 H CB 0.441 30.244 29.762 0.068 0.000 1.462 353 H HN 0.823 nan 8.280 nan 0.000 0.511 354 N N 3.224 121.627 118.700 -0.495 0.000 2.635 354 N HA -0.367 10.983 4.740 11.016 0.000 0.174 354 N C -0.996 174.449 175.510 -0.109 0.000 0.435 354 N CA 2.625 55.463 53.050 -0.354 0.000 1.657 354 N CB -1.121 37.100 38.487 -0.442 0.000 1.371 354 N HN 0.975 nan 8.380 nan 0.000 0.396 355 N N -1.859 116.823 118.700 -0.030 0.000 2.934 355 N HA 0.490 11.839 4.740 11.016 0.000 0.253 355 N C -0.774 174.765 175.510 0.048 0.000 1.466 355 N CA -0.154 52.901 53.050 0.009 0.000 0.858 355 N CB 1.477 39.963 38.487 -0.001 0.000 1.459 355 N HN 0.703 nan 8.380 nan 0.000 0.532 356 V N -3.212 116.725 119.914 0.038 0.000 2.804 356 V HA 0.447 11.177 4.120 11.016 0.000 0.360 356 V C -0.212 175.907 176.094 0.043 0.000 1.282 356 V CA -0.404 61.923 62.300 0.046 0.000 1.274 356 V CB -0.087 31.753 31.823 0.028 0.000 1.415 356 V HN 0.566 nan 8.190 nan 0.000 0.610 357 D N 1.783 122.209 120.400 0.044 0.000 2.149 357 D HA -0.158 11.091 4.640 11.016 0.000 0.198 357 D C 1.758 178.109 176.300 0.085 0.000 0.990 357 D CA 1.799 55.831 54.000 0.053 0.000 0.839 357 D CB 0.034 40.855 40.800 0.035 0.000 0.948 357 D HN 0.531 nan 8.370 nan 0.000 0.460 358 N N 0.730 119.476 118.700 0.077 0.000 2.142 358 N HA -0.081 11.268 4.740 11.016 0.000 0.186 358 N C 1.826 177.414 175.510 0.130 0.000 1.023 358 N CA 1.172 54.285 53.050 0.106 0.000 0.852 358 N CB -0.386 38.146 38.487 0.075 0.000 0.998 358 N HN 0.126 nan 8.380 nan 0.000 0.424 359 A N 1.620 124.492 122.820 0.088 0.000 1.908 359 A HA -0.171 10.759 4.320 11.016 0.000 0.218 359 A C 2.093 179.711 177.584 0.058 0.000 1.181 359 A CA 1.502 53.579 52.037 0.067 0.000 0.627 359 A CB -0.560 18.465 19.000 0.043 0.000 0.818 359 A HN 0.364 nan 8.150 nan 0.000 0.445 360 E N -1.818 118.417 120.200 0.057 0.000 2.110 360 E HA -0.208 10.751 4.350 11.016 0.000 0.193 360 E C 1.862 178.503 176.600 0.068 0.000 0.988 360 E CA 1.404 57.830 56.400 0.042 0.000 0.804 360 E CB -0.315 29.406 29.700 0.035 0.000 0.745 360 E HN 0.780 nan 8.360 nan 0.000 0.458 361 Y N 1.430 121.739 120.300 0.015 0.000 2.114 361 Y HA -0.206 10.954 4.550 11.018 0.000 0.284 361 Y C 2.192 178.113 175.900 0.036 0.000 1.143 361 Y CA 1.503 59.619 58.100 0.026 0.000 1.135 361 Y CB -0.285 38.194 38.460 0.032 0.000 0.980 361 Y HN 0.022 nan 8.280 nan 0.000 0.499 362 L N -0.107 121.171 121.223 0.092 0.000 2.079 362 L HA -0.227 10.723 4.340 11.016 0.000 0.210 362 L C 1.990 178.843 176.870 -0.029 0.000 1.081 362 L CA 2.401 57.264 54.840 0.039 0.000 0.752 362 L CB -0.592 41.525 42.059 0.097 0.000 0.896 362 L HN 0.275 nan 8.230 nan 0.000 0.433 363 D N -0.294 120.092 120.400 -0.024 0.000 2.149 363 D HA -0.277 10.972 4.640 11.016 0.000 0.198 363 D C 2.210 178.471 176.300 -0.065 0.000 0.990 363 D CA 1.610 55.589 54.000 -0.035 0.000 0.839 363 D CB 0.034 40.812 40.800 -0.036 0.000 0.948 363 D HN 0.378 nan 8.370 nan 0.000 0.460 364 K N -0.733 119.595 120.400 -0.119 0.000 2.334 364 K HA 0.052 10.981 4.320 11.016 0.000 0.195 364 K C 0.671 177.158 176.600 -0.189 0.000 1.045 364 K CA 0.397 56.602 56.287 -0.138 0.000 1.004 364 K CB 0.352 32.774 32.500 -0.130 0.000 0.837 364 K HN 0.062 nan 8.250 nan 0.000 0.510 365 N N 0.712 119.231 118.700 -0.301 0.000 2.177 365 N HA 0.095 11.445 4.740 11.016 0.000 0.218 365 N C 0.058 175.511 175.510 -0.096 0.000 1.182 365 N CA 0.040 52.921 53.050 -0.281 0.000 0.882 365 N CB 1.509 39.624 38.487 -0.620 0.000 1.052 365 N HN 0.144 nan 8.380 nan 0.000 0.519 366 G N 1.116 109.896 108.800 -0.033 0.000 2.434 366 G HA2 0.629 11.198 3.960 11.016 0.000 0.330 366 G HA3 0.629 11.198 3.960 11.016 0.000 0.330 366 G C -0.693 174.272 174.900 0.107 0.000 1.155 366 G CA -0.184 44.959 45.100 0.072 0.000 0.917 366 G HN 0.073 nan 8.290 nan 0.000 0.493 367 L N -1.476 119.858 121.223 0.184 0.000 2.671 367 L HA 0.878 11.828 4.340 11.016 0.000 0.259 367 L C -1.376 175.673 176.870 0.298 0.000 1.021 367 L CA -2.171 52.801 54.840 0.221 0.000 0.871 367 L CB 1.216 43.385 42.059 0.185 0.000 1.472 367 L HN 0.612 nan 8.230 nan 0.000 0.410 368 F N 1.513 121.501 119.950 0.063 0.000 2.591 368 F HA 0.861 12.023 4.527 11.058 0.000 0.309 368 F C -0.946 174.822 175.800 -0.052 0.000 1.098 368 F CA -0.647 57.342 58.000 -0.018 0.000 0.937 368 F CB 2.044 41.040 39.000 -0.006 0.000 1.250 368 F HN 0.729 nan 8.300 nan 0.000 0.447 369 V N 2.345 121.870 119.914 -0.649 0.000 2.960 369 V HA 0.975 11.704 4.120 11.016 0.000 0.315 369 V C 0.128 175.591 176.094 -1.050 0.000 1.087 369 V CA -0.423 61.482 62.300 -0.658 0.000 0.982 369 V CB 1.081 32.579 31.823 -0.542 0.000 1.039 369 V HN 1.098 nan 8.190 nan 0.000 0.437 370 G N 1.088 109.456 108.800 -0.719 0.000 2.572 370 G HA2 0.457 11.027 3.960 11.016 0.000 0.261 370 G HA3 0.457 11.027 3.960 11.016 0.000 0.261 370 G C -0.718 173.650 174.900 -0.887 0.000 1.197 370 G CA -0.358 44.283 45.100 -0.764 0.000 0.870 370 G HN 0.959 nan 8.290 nan 0.000 0.548 371 N N -0.897 117.097 118.700 -1.177 0.000 2.238 371 N HA 0.440 11.790 4.740 11.016 0.000 0.302 371 N C -1.019 173.878 175.510 -1.022 0.000 1.072 371 N CA -0.624 51.743 53.050 -1.138 0.000 0.792 371 N CB 1.425 39.145 38.487 -1.279 0.000 1.425 371 N HN 0.518 nan 8.380 nan 0.000 0.478 372 H N 0.171 119.027 119.070 -0.357 0.000 2.949 372 H HA 0.224 11.387 4.556 11.012 0.000 0.356 372 H C -0.167 174.992 175.328 -0.283 0.000 1.212 372 H CA -0.465 55.376 56.048 -0.345 0.000 1.136 372 H CB 1.373 30.958 29.762 -0.295 0.000 1.869 372 H HN 0.531 nan 8.280 nan 0.000 0.556 373 Q N 1.107 120.795 119.800 -0.187 0.000 2.291 373 Q HA 0.200 11.150 4.340 11.016 0.000 0.211 373 Q C -0.284 175.657 176.000 -0.098 0.000 0.925 373 Q CA 0.428 56.116 55.803 -0.191 0.000 0.949 373 Q CB -0.427 27.953 28.738 -0.596 0.000 1.015 373 Q HN 0.455 nan 8.270 nan 0.000 0.477 374 I N 2.014 122.524 120.570 -0.099 0.000 2.608 374 I HA 0.123 10.903 4.170 11.016 0.000 0.295 374 I C -0.417 175.587 176.117 -0.188 0.000 1.049 374 I CA -1.296 59.937 61.300 -0.111 0.000 1.063 374 I CB 2.157 40.082 38.000 -0.125 0.000 1.248 374 I HN 0.085 nan 8.210 nan 0.000 0.424 375 E N 6.523 126.558 120.200 -0.274 0.000 2.414 375 E HA 0.075 11.034 4.350 11.016 0.000 0.263 375 E C -0.781 175.464 176.600 -0.591 0.000 1.000 375 E CA 0.466 56.508 56.400 -0.598 0.000 0.914 375 E CB 0.505 29.713 29.700 -0.820 0.000 0.948 375 E HN 0.553 nan 8.360 nan 0.000 0.444 376 L N 3.505 124.294 121.223 -0.723 0.000 3.202 376 L HA 0.261 11.210 4.340 11.016 0.000 0.278 376 L C 0.366 177.017 176.870 -0.365 0.000 1.268 376 L CA -0.339 54.238 54.840 -0.438 0.000 1.034 376 L CB -0.236 41.658 42.059 -0.276 0.000 1.407 376 L HN 0.664 nan 8.230 nan 0.000 0.581 377 F N 0.214 120.017 119.950 -0.244 0.000 2.065 377 F HA -0.280 10.858 4.527 11.018 0.000 0.298 377 F C 2.157 177.875 175.800 -0.136 0.000 1.112 377 F CA 1.117 58.863 58.000 -0.425 0.000 1.212 377 F CB -0.199 38.415 39.000 -0.643 0.000 0.975 377 F HN 0.238 nan 8.300 nan 0.000 0.476 378 D N 0.278 120.718 120.400 0.067 0.000 2.117 378 D HA -0.143 11.107 4.640 11.016 0.000 0.197 378 D C 2.028 178.400 176.300 0.121 0.000 0.987 378 D CA 1.342 55.396 54.000 0.090 0.000 0.829 378 D CB -0.433 40.386 40.800 0.030 0.000 0.961 378 D HN 0.320 nan 8.370 nan 0.000 0.460 379 E N 0.428 120.638 120.200 0.017 0.000 2.077 379 E HA -0.093 10.866 4.350 11.016 0.000 0.193 379 E C 2.261 178.996 176.600 0.224 0.000 0.989 379 E CA 0.456 56.845 56.400 -0.019 0.000 0.800 379 E CB -0.161 29.227 29.700 -0.521 0.000 0.746 379 E HN 0.340 nan 8.360 nan 0.000 0.452 380 I N 0.909 121.637 120.570 0.263 0.000 2.252 380 I HA -0.234 10.545 4.170 11.016 0.000 0.245 380 I C 1.557 177.957 176.117 0.472 0.000 1.102 380 I CA 0.945 62.539 61.300 0.491 0.000 1.385 380 I CB -0.155 38.185 38.000 0.567 0.000 1.064 380 I HN 0.049 nan 8.210 nan 0.000 0.414 381 D N 0.178 120.825 120.400 0.411 0.000 2.104 381 D HA -0.251 10.999 4.640 11.016 0.000 0.194 381 D C 1.928 178.410 176.300 0.304 0.000 0.994 381 D CA 1.439 55.625 54.000 0.309 0.000 0.830 381 D CB -0.358 40.608 40.800 0.276 0.000 0.959 381 D HN 0.323 nan 8.370 nan 0.000 0.452 382 Y N 1.164 121.584 120.300 0.200 0.000 2.181 382 Y HA -0.150 11.009 4.550 11.015 0.000 0.288 382 Y C 2.142 178.183 175.900 0.236 0.000 1.146 382 Y CA 0.856 59.067 58.100 0.186 0.000 1.164 382 Y CB -0.616 37.947 38.460 0.173 0.000 0.982 382 Y HN -0.054 nan 8.280 nan 0.000 0.515 383 L N 0.738 122.145 121.223 0.306 0.000 2.042 383 L HA -0.194 10.755 4.340 11.016 0.000 0.210 383 L C 2.509 179.542 176.870 0.272 0.000 1.076 383 L CA 2.208 57.212 54.840 0.272 0.000 0.749 383 L CB -0.749 41.633 42.059 0.539 0.000 0.893 383 L HN 0.153 nan 8.230 nan 0.000 0.432 384 R N -0.162 120.514 120.500 0.294 0.000 2.115 384 R HA -0.167 10.783 4.340 11.016 0.000 0.230 384 R C 2.189 178.491 176.300 0.003 0.000 1.111 384 R CA 1.672 57.804 56.100 0.053 0.000 0.976 384 R CB -0.352 29.805 30.300 -0.238 0.000 0.870 384 R HN 0.527 nan 8.270 nan 0.000 0.445 385 E N -1.071 119.145 120.200 0.026 0.000 2.107 385 E HA -0.073 10.887 4.350 11.016 0.000 0.191 385 E C 1.697 178.284 176.600 -0.021 0.000 0.982 385 E CA 1.250 57.657 56.400 0.011 0.000 0.809 385 E CB 0.142 29.885 29.700 0.072 0.000 0.756 385 E HN 0.137 nan 8.360 nan 0.000 0.459 386 V N 0.539 120.393 119.914 -0.100 0.000 2.453 386 V HA -0.140 10.590 4.120 11.016 0.000 0.247 386 V C 1.495 177.590 176.094 0.002 0.000 1.048 386 V CA 1.118 63.351 62.300 -0.111 0.000 1.049 386 V CB -0.236 31.441 31.823 -0.244 0.000 0.672 386 V HN 0.267 nan 8.190 nan 0.000 0.457 387 L N 1.589 122.841 121.223 0.048 0.000 2.998 387 L HA 0.176 11.126 4.340 11.016 0.000 0.234 387 L C 0.825 177.831 176.870 0.226 0.000 1.350 387 L CA -0.229 54.681 54.840 0.117 0.000 1.202 387 L CB -0.662 41.395 42.059 -0.003 0.000 1.583 387 L HN 0.401 nan 8.230 nan 0.000 0.456 388 K N 0.000 120.495 120.400 0.159 0.000 2.780 388 K HA 0.000 10.930 4.320 11.016 0.000 0.191 388 K CA 0.000 56.353 56.287 0.109 0.000 0.838 388 K CB 0.000 32.532 32.500 0.053 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543