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 1q2e_1_B DATA FIRST_RESID 2 DATA SEQUENCE SAcTLQSETH PPLTWQKcSS GGTcTQQTGS VVIDANWRWT HATNSSTNcY DATA SEQUENCE DGNTWSSTLc PDNETcAKNc cLDGAAYAST YGVTTSGNSL SIDFVTQSAQ DATA SEQUENCE KNVGARLYLM ASDTTYQEFT LLGNEFSFDV DVSQLPcGLN GALYFVSMDA DATA SEQUENCE DGGVSKYPTN TAGAKYGTGY cDSQcPRDLK FINGQANVEG WEPSSNNANT DATA SEQUENCE GIGGHGSccS EMDIWEANSI SEALTPHPcT TVGQEIcEGD GcGXXXXXXX DATA SEQUENCE XGGTcDPDGc DWNPYRLGNT SFYGPGSSFT LDTTKKLTVV TQFETSGAIN DATA SEQUENCE RYYVQNGVTF QQPNAELGSY SGNELNDDYc TAEEAEFGGS SFSDKGGLTQ DATA SEQUENCE FKKATSGGMV LVMSLWDDYY ANMLWLDSTY PTNETSSTPG AVRGScSTSS DATA SEQUENCE GVPAQVESQS PNAKVTFSNI KFGPIGSTGN PSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.359 174.600 -0.401 0.000 1.055 2 S CA 0.000 58.032 58.200 -0.281 0.000 1.107 2 S CB 0.000 63.075 63.200 -0.209 0.000 0.593 3 A N -0.298 122.269 122.820 -0.421 0.000 2.350 3 A HA 0.844 5.167 4.320 0.006 0.000 0.324 3 A C -0.311 177.022 177.584 -0.419 0.000 1.118 3 A CA -0.686 50.957 52.037 -0.656 0.000 0.783 3 A CB 0.903 19.295 19.000 -1.013 0.000 1.236 3 A HN 1.119 nan 8.150 nan 0.000 0.457 4 c N 0.199 118.566 118.600 -0.389 0.000 2.595 4 c HA 0.801 5.375 4.570 0.006 0.000 0.338 4 c C 1.250 175.325 174.090 -0.025 0.000 1.219 4 c CA 0.287 56.515 56.329 -0.170 0.000 1.811 4 c CB 1.891 44.303 42.510 -0.164 0.000 2.313 4 c HN 0.943 nan 8.230 nan 0.000 0.499 5 T N -1.058 113.531 114.554 0.057 0.000 3.380 5 T HA 0.238 4.591 4.350 0.006 0.000 0.289 5 T C 0.842 175.624 174.700 0.136 0.000 1.012 5 T CA -0.133 62.036 62.100 0.116 0.000 0.944 5 T CB -0.435 68.487 68.868 0.091 0.000 1.172 5 T HN 0.530 nan 8.240 nan 0.000 0.502 6 L N -0.155 121.171 121.223 0.172 0.000 2.191 6 L HA 0.096 4.440 4.340 0.006 0.000 0.212 6 L C 1.187 178.180 176.870 0.206 0.000 1.103 6 L CA 0.991 55.940 54.840 0.182 0.000 0.769 6 L CB -0.172 42.021 42.059 0.224 0.000 0.908 6 L HN 0.386 nan 8.230 nan 0.000 0.438 7 Q N 0.561 120.508 119.800 0.244 0.000 2.310 7 Q HA 0.251 4.594 4.340 0.006 0.000 0.270 7 Q C -0.373 175.745 176.000 0.198 0.000 1.025 7 Q CA -0.706 55.230 55.803 0.220 0.000 0.772 7 Q CB 1.664 30.568 28.738 0.276 0.000 1.253 7 Q HN 0.192 nan 8.270 nan 0.000 0.450 8 S N 2.541 118.328 115.700 0.146 0.000 2.568 8 S HA 0.292 4.765 4.470 0.006 0.000 0.282 8 S C -0.006 174.663 174.600 0.114 0.000 1.338 8 S CA -0.576 57.694 58.200 0.116 0.000 1.045 8 S CB 0.873 64.117 63.200 0.074 0.000 0.873 8 S HN 0.663 nan 8.310 nan 0.000 0.516 9 E N 1.101 121.333 120.200 0.052 0.000 2.073 9 E HA 0.397 4.751 4.350 0.006 0.000 0.269 9 E C -1.270 175.200 176.600 -0.217 0.000 0.917 9 E CA -0.340 56.028 56.400 -0.053 0.000 0.757 9 E CB 0.862 30.426 29.700 -0.226 0.000 1.111 9 E HN 0.636 nan 8.360 nan 0.000 0.410 10 T N 4.924 119.392 114.554 -0.143 0.000 2.912 10 T HA 0.247 4.601 4.350 0.006 0.000 0.326 10 T C -0.841 173.666 174.700 -0.320 0.000 1.080 10 T CA -0.619 61.346 62.100 -0.225 0.000 1.000 10 T CB 0.009 68.828 68.868 -0.082 0.000 1.008 10 T HN 0.472 nan 8.240 nan 0.000 0.473 11 H N 3.206 122.143 119.070 -0.222 0.000 2.975 11 H HA 0.188 4.748 4.556 0.006 0.000 0.303 11 H C -2.273 172.842 175.328 -0.355 0.000 1.023 11 H CA -1.578 54.240 56.048 -0.383 0.000 1.473 11 H CB 0.098 29.740 29.762 -0.201 0.000 1.498 11 H HN 0.256 nan 8.280 nan 0.000 0.549 12 P HA -0.032 nan 4.420 nan 0.000 0.262 12 P C -2.333 174.919 177.300 -0.080 0.000 1.199 12 P CA -0.909 62.064 63.100 -0.212 0.000 0.763 12 P CB 0.323 31.881 31.700 -0.237 0.000 0.790 13 P HA 0.114 nan 4.420 nan 0.000 0.269 13 P C -1.022 176.305 177.300 0.045 0.000 1.209 13 P CA 0.144 63.256 63.100 0.020 0.000 0.776 13 P CB 0.695 32.408 31.700 0.021 0.000 0.876 14 L N 2.442 123.718 121.223 0.088 0.000 2.543 14 L HA 0.384 4.728 4.340 0.006 0.000 0.265 14 L C -0.259 176.736 176.870 0.208 0.000 0.945 14 L CA -0.077 54.840 54.840 0.130 0.000 0.869 14 L CB 1.872 44.005 42.059 0.124 0.000 1.294 14 L HN 0.524 nan 8.230 nan 0.000 0.405 15 T N 1.095 115.758 114.554 0.182 0.000 2.934 15 T HA 0.812 5.166 4.350 0.006 0.000 0.283 15 T C -0.637 174.250 174.700 0.312 0.000 1.005 15 T CA -0.497 61.706 62.100 0.172 0.000 1.041 15 T CB 1.316 70.219 68.868 0.060 0.000 1.042 15 T HN 0.720 nan 8.240 nan 0.000 0.505 16 W N -0.531 120.817 121.300 0.080 0.000 3.025 16 W HA 0.499 5.164 4.660 0.008 0.000 0.343 16 W C -1.520 175.058 176.519 0.098 0.000 1.246 16 W CA -1.072 56.331 57.345 0.098 0.000 1.178 16 W CB 0.886 30.436 29.460 0.150 0.000 1.463 16 W HN 0.473 nan 8.180 nan 0.000 0.578 17 Q N 2.162 122.137 119.800 0.291 0.000 2.282 17 Q HA 0.342 4.685 4.340 0.006 0.000 0.260 17 Q C -0.878 175.272 176.000 0.250 0.000 0.964 17 Q CA -0.574 55.292 55.803 0.105 0.000 0.880 17 Q CB 3.100 31.902 28.738 0.107 0.000 1.286 17 Q HN 0.494 nan 8.270 nan 0.000 0.445 18 K N 2.182 122.603 120.400 0.035 0.000 2.367 18 K HA 0.416 4.740 4.320 0.006 0.000 0.263 18 K C -1.106 175.554 176.600 0.100 0.000 1.000 18 K CA -0.320 56.084 56.287 0.196 0.000 0.891 18 K CB 0.618 33.150 32.500 0.054 0.000 1.117 18 K HN 0.641 nan 8.250 nan 0.000 0.443 19 c N 2.167 120.832 118.600 0.108 0.000 2.358 19 c HA 0.644 5.217 4.570 0.006 0.000 0.354 19 c C 0.129 174.226 174.090 0.012 0.000 1.183 19 c CA -0.631 55.722 56.329 0.040 0.000 2.150 19 c CB 1.093 43.622 42.510 0.031 0.000 2.361 19 c HN 0.937 nan 8.230 nan 0.000 0.535 20 S N 0.005 115.707 115.700 0.003 0.000 2.638 20 S HA 0.437 4.911 4.470 0.006 0.000 0.302 20 S C 0.624 175.220 174.600 -0.007 0.000 1.096 20 S CA 0.062 58.260 58.200 -0.003 0.000 0.953 20 S CB 1.425 64.626 63.200 0.003 0.000 1.107 20 S HN 0.941 nan 8.310 nan 0.000 0.503 21 S N 0.624 116.319 115.700 -0.008 0.000 2.442 21 S HA -0.013 4.460 4.470 0.006 0.000 0.236 21 S C 1.827 176.426 174.600 -0.002 0.000 1.007 21 S CA 0.944 59.141 58.200 -0.005 0.000 0.965 21 S CB -1.332 61.866 63.200 -0.004 0.000 0.773 21 S HN 1.171 nan 8.310 nan 0.000 0.504 22 G N 0.883 109.682 108.800 -0.001 0.000 2.559 22 G HA2 0.331 4.294 3.960 0.006 0.000 0.216 22 G HA3 0.331 4.294 3.960 0.006 0.000 0.216 22 G C 1.110 176.010 174.900 -0.000 0.000 1.126 22 G CA 0.252 45.352 45.100 -0.000 0.000 0.778 22 G HN 1.467 nan 8.290 nan 0.000 0.543 23 G N -1.326 107.474 108.800 0.000 0.000 2.179 23 G HA2 -0.115 3.848 3.960 0.006 0.000 0.220 23 G HA3 -0.115 3.848 3.960 0.006 0.000 0.220 23 G C 0.397 175.298 174.900 0.003 0.000 0.990 23 G CA 0.786 45.887 45.100 0.002 0.000 0.646 23 G HN 1.387 nan 8.290 nan 0.000 0.517 24 T N -2.108 112.447 114.554 0.002 0.000 2.932 24 T HA 0.696 5.049 4.350 0.006 0.000 0.289 24 T C -0.136 174.565 174.700 0.003 0.000 1.039 24 T CA -0.315 61.786 62.100 0.001 0.000 1.024 24 T CB 2.727 71.594 68.868 -0.003 0.000 1.090 24 T HN 0.697 nan 8.240 nan 0.000 0.496 25 c N 2.262 120.863 118.600 0.002 0.000 2.563 25 c HA 0.894 5.468 4.570 0.006 0.000 0.314 25 c C 0.470 174.549 174.090 -0.018 0.000 1.199 25 c CA -0.684 55.647 56.329 0.003 0.000 1.564 25 c CB 1.165 43.685 42.510 0.017 0.000 2.173 25 c HN 1.169 nan 8.230 nan 0.000 0.485 26 T N 0.127 114.657 114.554 -0.040 0.000 2.841 26 T HA 0.477 4.830 4.350 0.006 0.000 0.283 26 T C -0.834 173.786 174.700 -0.133 0.000 1.000 26 T CA -0.483 61.573 62.100 -0.073 0.000 0.977 26 T CB 1.419 70.241 68.868 -0.075 0.000 0.979 26 T HN 0.772 nan 8.240 nan 0.000 0.446 27 Q N 1.849 121.570 119.800 -0.130 0.000 2.332 27 Q HA 0.226 4.569 4.340 0.006 0.000 0.263 27 Q C -0.617 175.206 176.000 -0.295 0.000 0.979 27 Q CA -0.361 55.333 55.803 -0.182 0.000 0.885 27 Q CB 0.520 29.195 28.738 -0.106 0.000 1.218 27 Q HN 0.567 nan 8.270 nan 0.000 0.405 28 Q N 2.068 121.557 119.800 -0.518 0.000 2.348 28 Q HA 0.435 4.778 4.340 0.006 0.000 0.271 28 Q C -1.101 174.641 176.000 -0.430 0.000 1.067 28 Q CA -0.497 54.904 55.803 -0.669 0.000 0.839 28 Q CB 2.328 30.135 28.738 -1.552 0.000 1.354 28 Q HN 0.589 nan 8.270 nan 0.000 0.447 29 T N 1.080 115.515 114.554 -0.199 0.000 2.791 29 T HA 0.690 5.043 4.350 0.006 0.000 0.288 29 T C -0.115 174.644 174.700 0.099 0.000 0.999 29 T CA -0.473 61.612 62.100 -0.026 0.000 0.952 29 T CB 1.263 70.120 68.868 -0.017 0.000 0.938 29 T HN 0.692 nan 8.240 nan 0.000 0.444 30 G N 1.739 110.671 108.800 0.219 0.000 3.257 30 G HA2 0.870 4.834 3.960 0.006 0.000 0.205 30 G HA3 0.870 4.834 3.960 0.006 0.000 0.205 30 G C -0.772 174.216 174.900 0.146 0.000 1.234 30 G CA -0.517 44.728 45.100 0.242 0.000 0.918 30 G HN 0.971 nan 8.290 nan 0.000 0.602 31 S N -2.423 113.338 115.700 0.102 0.000 2.636 31 S HA 0.671 5.144 4.470 0.006 0.000 0.266 31 S C -1.095 173.496 174.600 -0.015 0.000 1.147 31 S CA -0.081 58.141 58.200 0.037 0.000 0.815 31 S CB 1.121 64.342 63.200 0.035 0.000 1.119 31 S HN 1.910 nan 8.310 nan 0.000 0.470 32 V N -1.394 118.483 119.914 -0.063 0.000 2.769 32 V HA 1.003 5.126 4.120 0.006 0.000 0.312 32 V C -0.483 175.548 176.094 -0.105 0.000 1.061 32 V CA -0.748 61.503 62.300 -0.081 0.000 0.931 32 V CB 1.222 33.008 31.823 -0.062 0.000 1.010 32 V HN 1.361 nan 8.190 nan 0.000 0.433 33 V N 4.897 124.783 119.914 -0.046 0.000 2.709 33 V HA 0.615 4.739 4.120 0.006 0.000 0.308 33 V C -0.462 175.656 176.094 0.040 0.000 1.062 33 V CA -0.759 61.595 62.300 0.090 0.000 0.901 33 V CB 1.808 33.594 31.823 -0.061 0.000 1.003 33 V HN 1.062 nan 8.190 nan 0.000 0.425 34 I N 4.138 124.762 120.570 0.090 0.000 2.519 34 I HA 0.327 4.500 4.170 0.006 0.000 0.287 34 I C 0.472 176.480 176.117 -0.182 0.000 1.047 34 I CA -0.170 60.968 61.300 -0.269 0.000 1.381 34 I CB 1.212 38.872 38.000 -0.566 0.000 1.417 34 I HN 0.932 nan 8.210 nan 0.000 0.540 35 D N 4.842 125.052 120.400 -0.316 0.000 2.472 35 D HA 0.035 4.678 4.640 0.006 0.000 0.237 35 D C 1.112 177.554 176.300 0.237 0.000 1.141 35 D CA 0.778 54.807 54.000 0.049 0.000 0.875 35 D CB 1.353 42.161 40.800 0.014 0.000 1.192 35 D HN 0.629 nan 8.370 nan 0.000 0.450 36 A N 3.607 126.605 122.820 0.298 0.000 1.986 36 A HA -0.267 4.056 4.320 0.006 0.000 0.220 36 A C 1.965 179.701 177.584 0.254 0.000 1.171 36 A CA 1.579 53.776 52.037 0.266 0.000 0.640 36 A CB -0.611 18.544 19.000 0.258 0.000 0.811 36 A HN 0.735 nan 8.150 nan 0.000 0.451 37 N N -1.137 117.727 118.700 0.274 0.000 2.289 37 N HA -0.124 4.619 4.740 0.006 0.000 0.184 37 N C 1.321 176.843 175.510 0.019 0.000 1.016 37 N CA 1.017 54.122 53.050 0.092 0.000 0.872 37 N CB -0.201 38.267 38.487 -0.031 0.000 0.973 37 N HN 0.733 nan 8.380 nan 0.000 0.433 38 W N 1.173 122.467 121.300 -0.009 0.000 2.770 38 W HA 0.112 4.773 4.660 0.003 0.000 0.256 38 W C 0.356 176.942 176.519 0.110 0.000 1.291 38 W CA -0.185 57.170 57.345 0.017 0.000 1.396 38 W CB 0.112 29.467 29.460 -0.176 0.000 1.114 38 W HN -0.000 nan 8.180 nan 0.000 0.637 39 R N -0.277 120.392 120.500 0.281 0.000 2.637 39 R HA 0.037 4.381 4.340 0.006 0.000 0.269 39 R C -0.385 176.133 176.300 0.364 0.000 1.089 39 R CA -0.674 55.613 56.100 0.312 0.000 1.177 39 R CB 0.385 30.833 30.300 0.247 0.000 1.091 39 R HN -0.230 nan 8.270 nan 0.000 0.540 40 W N 1.925 123.342 121.300 0.194 0.000 2.311 40 W HA 0.139 4.803 4.660 0.006 0.000 0.310 40 W C -0.940 175.666 176.519 0.144 0.000 1.274 40 W CA -0.201 57.251 57.345 0.178 0.000 1.215 40 W CB 0.794 30.379 29.460 0.208 0.000 1.227 40 W HN 0.309 nan 8.180 nan 0.000 0.523 41 T N 7.565 122.194 114.554 0.125 0.000 2.772 41 T HA 0.364 4.717 4.350 0.006 0.000 0.288 41 T C -0.810 173.762 174.700 -0.213 0.000 0.994 41 T CA -0.173 61.869 62.100 -0.096 0.000 0.951 41 T CB 0.564 69.501 68.868 0.114 0.000 0.933 41 T HN 0.497 nan 8.240 nan 0.000 0.447 42 H N 0.702 119.505 119.070 -0.444 0.000 2.941 42 H HA 0.816 5.376 4.556 0.007 0.000 0.344 42 H C -0.337 174.854 175.328 -0.228 0.000 1.235 42 H CA -1.251 54.565 56.048 -0.388 0.000 1.149 42 H CB 0.464 29.742 29.762 -0.807 0.000 1.885 42 H HN 0.621 nan 8.280 nan 0.000 0.558 43 A N 0.404 123.269 122.820 0.075 0.000 2.498 43 A HA 0.194 4.518 4.320 0.006 0.000 0.239 43 A C 1.537 179.151 177.584 0.050 0.000 1.068 43 A CA 0.245 52.309 52.037 0.045 0.000 0.766 43 A CB -0.481 18.557 19.000 0.064 0.000 1.003 43 A HN 1.001 nan 8.150 nan 0.000 0.497 44 T N -0.035 114.497 114.554 -0.037 0.000 2.881 44 T HA -0.135 4.219 4.350 0.006 0.000 0.270 44 T C 0.856 175.559 174.700 0.005 0.000 1.068 44 T CA 1.942 64.010 62.100 -0.054 0.000 1.131 44 T CB -0.380 68.443 68.868 -0.074 0.000 0.871 44 T HN 0.641 nan 8.240 nan 0.000 0.479 45 N N 1.235 119.946 118.700 0.018 0.000 2.230 45 N HA 0.271 5.014 4.740 0.006 0.000 0.202 45 N C 0.179 175.702 175.510 0.023 0.000 1.119 45 N CA 0.220 53.281 53.050 0.017 0.000 0.851 45 N CB 0.786 39.278 38.487 0.009 0.000 0.990 45 N HN 0.696 nan 8.380 nan 0.000 0.497 46 S N -2.125 113.596 115.700 0.034 0.000 2.755 46 S HA 0.311 4.785 4.470 0.006 0.000 0.286 46 S C -0.051 174.514 174.600 -0.058 0.000 1.207 46 S CA -0.386 57.819 58.200 0.008 0.000 0.892 46 S CB 0.447 63.663 63.200 0.026 0.000 1.240 46 S HN -0.024 nan 8.310 nan 0.000 0.525 47 S N -0.327 115.349 115.700 -0.041 0.000 2.572 47 S HA 0.292 4.765 4.470 0.006 0.000 0.228 47 S C 0.190 174.890 174.600 0.167 0.000 0.963 47 S CA -0.268 57.909 58.200 -0.038 0.000 0.939 47 S CB -0.567 62.734 63.200 0.168 0.000 0.804 47 S HN 0.736 nan 8.310 nan 0.000 0.480 48 T N 4.817 119.439 114.554 0.113 0.000 2.853 48 T HA 0.163 4.516 4.350 0.006 0.000 0.298 48 T C 0.213 175.029 174.700 0.194 0.000 0.978 48 T CA -0.248 61.937 62.100 0.143 0.000 1.152 48 T CB 0.061 68.983 68.868 0.091 0.000 0.914 48 T HN 0.396 nan 8.240 nan 0.000 0.539 49 N N 1.885 120.737 118.700 0.254 0.000 2.479 49 N HA 0.038 4.781 4.740 0.006 0.000 0.257 49 N C 0.637 176.246 175.510 0.165 0.000 1.232 49 N CA -0.295 52.923 53.050 0.281 0.000 0.920 49 N CB 0.719 39.373 38.487 0.279 0.000 1.105 49 N HN 0.616 nan 8.380 nan 0.000 0.444 50 c N 0.449 119.144 118.600 0.158 0.000 2.674 50 c HA 0.171 4.744 4.570 0.006 0.000 0.276 50 c C 0.300 174.486 174.090 0.160 0.000 1.300 50 c CA -0.024 56.416 56.329 0.184 0.000 1.732 50 c CB -1.045 41.610 42.510 0.242 0.000 2.076 50 c HN 0.714 nan 8.230 nan 0.000 0.548 51 Y N 0.680 120.903 120.300 -0.128 0.000 2.470 51 Y HA 0.587 5.142 4.550 0.008 0.000 0.341 51 Y C -1.561 174.229 175.900 -0.184 0.000 1.021 51 Y CA -0.824 57.041 58.100 -0.390 0.000 1.025 51 Y CB 1.181 39.150 38.460 -0.818 0.000 1.266 51 Y HN 0.145 nan 8.280 nan 0.000 0.448 52 D N 3.414 123.385 120.400 -0.715 0.000 2.886 52 D HA 0.525 5.168 4.640 0.006 0.000 0.216 52 D C 0.376 176.331 176.300 -0.575 0.000 1.256 52 D CA 0.872 54.611 54.000 -0.435 0.000 0.844 52 D CB 1.679 42.370 40.800 -0.182 0.000 1.669 52 D HN 1.014 nan 8.370 nan 0.000 0.513 53 G N 3.919 112.491 108.800 -0.379 0.000 2.574 53 G HA2 -0.328 3.635 3.960 0.006 0.000 0.301 53 G HA3 -0.328 3.635 3.960 0.006 0.000 0.301 53 G C 0.390 175.070 174.900 -0.368 0.000 1.166 53 G CA 0.790 45.726 45.100 -0.273 0.000 0.971 53 G HN 1.087 nan 8.290 nan 0.000 0.542 54 N N -0.156 118.365 118.700 -0.298 0.000 2.377 54 N HA 0.439 5.183 4.740 0.006 0.000 0.259 54 N C -0.207 175.289 175.510 -0.023 0.000 1.332 54 N CA 0.721 53.732 53.050 -0.064 0.000 0.877 54 N CB 0.984 39.546 38.487 0.125 0.000 1.299 54 N HN 0.644 nan 8.380 nan 0.000 0.501 55 T N -0.064 114.219 114.554 -0.451 0.000 2.876 55 T HA 0.382 4.736 4.350 0.006 0.000 0.289 55 T C -1.003 173.433 174.700 -0.440 0.000 1.014 55 T CA -0.479 61.477 62.100 -0.240 0.000 0.986 55 T CB 1.193 70.000 68.868 -0.102 0.000 1.021 55 T HN 0.141 nan 8.240 nan 0.000 0.458 56 W N 1.423 122.574 121.300 -0.248 0.000 2.375 56 W HA 0.516 5.179 4.660 0.005 0.000 0.336 56 W C 0.972 177.426 176.519 -0.108 0.000 1.160 56 W CA -0.474 56.767 57.345 -0.173 0.000 1.266 56 W CB 0.799 30.112 29.460 -0.244 0.000 1.195 56 W HN 0.543 nan 8.180 nan 0.000 0.599 57 S N 1.402 117.233 115.700 0.218 0.000 2.465 57 S HA 0.014 4.487 4.470 0.006 0.000 0.280 57 S C 1.327 175.995 174.600 0.114 0.000 1.232 57 S CA 0.127 58.403 58.200 0.126 0.000 1.066 57 S CB 0.302 63.575 63.200 0.121 0.000 0.929 57 S HN 0.528 nan 8.310 nan 0.000 0.494 58 S N 3.532 119.276 115.700 0.074 0.000 2.447 58 S HA -0.129 4.344 4.470 0.006 0.000 0.233 58 S C 1.843 176.460 174.600 0.029 0.000 1.006 58 S CA 1.291 59.519 58.200 0.046 0.000 0.957 58 S CB -0.968 62.255 63.200 0.038 0.000 0.773 58 S HN 0.915 nan 8.310 nan 0.000 0.507 59 T N 0.644 115.219 114.554 0.036 0.000 2.852 59 T HA 0.229 4.582 4.350 0.006 0.000 0.256 59 T C 1.818 176.534 174.700 0.027 0.000 1.038 59 T CA 0.580 62.696 62.100 0.026 0.000 1.141 59 T CB -0.685 68.200 68.868 0.028 0.000 0.869 59 T HN 0.357 nan 8.240 nan 0.000 0.439 60 L N 0.164 121.415 121.223 0.046 0.000 2.179 60 L HA 0.232 4.575 4.340 0.006 0.000 0.208 60 L C 0.933 177.825 176.870 0.036 0.000 1.096 60 L CA 0.271 55.141 54.840 0.050 0.000 0.779 60 L CB 0.006 42.113 42.059 0.081 0.000 0.922 60 L HN 0.364 nan 8.230 nan 0.000 0.443 61 c N 0.648 119.266 118.600 0.030 0.000 3.075 61 c HA 0.255 4.828 4.570 0.006 0.000 0.262 61 c C -0.778 173.248 174.090 -0.107 0.000 1.371 61 c CA -0.960 55.334 56.329 -0.058 0.000 1.594 61 c CB -0.033 42.435 42.510 -0.070 0.000 1.849 61 c HN 0.237 nan 8.230 nan 0.000 0.475 62 P HA -0.038 nan 4.420 nan 0.000 0.225 62 P C 0.032 177.272 177.300 -0.099 0.000 1.156 62 P CA 1.699 64.759 63.100 -0.066 0.000 0.787 62 P CB 0.559 32.236 31.700 -0.039 0.000 0.802 63 D N -2.441 117.878 120.400 -0.134 0.000 2.639 63 D HA 0.076 4.719 4.640 0.006 0.000 0.271 63 D C 0.147 176.320 176.300 -0.211 0.000 1.254 63 D CA -0.609 53.300 54.000 -0.151 0.000 0.810 63 D CB 0.206 40.949 40.800 -0.095 0.000 1.351 63 D HN -0.344 nan 8.370 nan 0.000 0.427 64 N N 0.482 119.050 118.700 -0.220 0.000 2.104 64 N HA -0.136 4.607 4.740 0.006 0.000 0.190 64 N C 1.326 176.738 175.510 -0.163 0.000 1.024 64 N CA 1.371 54.268 53.050 -0.255 0.000 0.853 64 N CB -0.052 38.284 38.487 -0.252 0.000 1.008 64 N HN 0.515 nan 8.380 nan 0.000 0.424 65 E N -0.045 120.088 120.200 -0.112 0.000 2.028 65 E HA -0.059 4.294 4.350 0.006 0.000 0.191 65 E C 1.726 178.297 176.600 -0.048 0.000 0.988 65 E CA 1.321 57.681 56.400 -0.066 0.000 0.799 65 E CB -0.115 29.554 29.700 -0.052 0.000 0.755 65 E HN 0.289 nan 8.360 nan 0.000 0.447 66 T N 0.732 115.252 114.554 -0.056 0.000 2.759 66 T HA -0.213 4.140 4.350 0.006 0.000 0.269 66 T C 2.035 176.717 174.700 -0.029 0.000 1.042 66 T CA 1.053 63.129 62.100 -0.040 0.000 1.140 66 T CB -0.504 68.338 68.868 -0.043 0.000 0.864 66 T HN 0.302 nan 8.240 nan 0.000 0.455 67 c N 1.654 120.219 118.600 -0.059 0.000 2.436 67 c HA 0.073 4.647 4.570 0.006 0.000 0.277 67 c C 3.155 177.303 174.090 0.097 0.000 1.241 67 c CA 0.805 57.118 56.329 -0.027 0.000 1.721 67 c CB -1.449 40.934 42.510 -0.213 0.000 2.043 67 c HN 0.606 nan 8.230 nan 0.000 0.472 68 A N -0.016 122.872 122.820 0.113 0.000 1.940 68 A HA -0.193 4.130 4.320 0.006 0.000 0.219 68 A C 2.100 179.702 177.584 0.030 0.000 1.176 68 A CA 2.320 54.458 52.037 0.168 0.000 0.631 68 A CB -0.610 18.464 19.000 0.123 0.000 0.814 68 A HN 0.659 nan 8.150 nan 0.000 0.446 69 K N 0.371 120.776 120.400 0.008 0.000 2.062 69 K HA -0.034 4.289 4.320 0.006 0.000 0.205 69 K C 1.393 177.980 176.600 -0.022 0.000 1.051 69 K CA 1.639 57.916 56.287 -0.018 0.000 0.941 69 K CB -0.201 32.289 32.500 -0.017 0.000 0.719 69 K HN 0.444 nan 8.250 nan 0.000 0.440 70 N N -0.629 118.069 118.700 -0.003 0.000 2.463 70 N HA -0.006 4.738 4.740 0.006 0.000 0.181 70 N C -0.309 175.193 175.510 -0.012 0.000 1.078 70 N CA 0.388 53.437 53.050 -0.003 0.000 0.902 70 N CB -0.041 38.456 38.487 0.016 0.000 0.970 70 N HN 0.122 nan 8.380 nan 0.000 0.451 71 c N 0.628 119.226 118.600 -0.004 0.000 2.454 71 c HA 0.725 5.298 4.570 0.006 0.000 0.336 71 c C 0.665 174.629 174.090 -0.209 0.000 1.189 71 c CA -1.357 54.946 56.329 -0.044 0.000 1.877 71 c CB 0.944 43.554 42.510 0.167 0.000 2.348 71 c HN 0.516 nan 8.230 nan 0.000 0.508 72 c N 1.020 119.402 118.600 -0.364 0.000 3.080 72 c HA 0.854 5.427 4.570 0.006 0.000 0.307 72 c C -0.967 172.784 174.090 -0.565 0.000 1.311 72 c CA -0.939 55.096 56.329 -0.490 0.000 1.533 72 c CB -0.167 42.044 42.510 -0.499 0.000 1.970 72 c HN 0.848 nan 8.230 nan 0.000 0.467 73 L N 2.041 122.961 121.223 -0.505 0.000 2.309 73 L HA 0.536 4.880 4.340 0.006 0.000 0.282 73 L C 0.110 176.792 176.870 -0.313 0.000 1.036 73 L CA 0.201 54.843 54.840 -0.330 0.000 0.806 73 L CB 1.036 42.972 42.059 -0.204 0.000 1.220 73 L HN 0.751 nan 8.230 nan 0.000 0.429 74 D N 0.625 120.988 120.400 -0.061 0.000 2.506 74 D HA 0.385 5.029 4.640 0.006 0.000 0.254 74 D C -0.103 176.431 176.300 0.391 0.000 1.089 74 D CA -0.277 53.806 54.000 0.138 0.000 1.050 74 D CB 2.255 43.213 40.800 0.263 0.000 1.221 74 D HN 0.570 nan 8.370 nan 0.000 0.589 75 G N -0.863 108.185 108.800 0.414 0.000 2.667 75 G HA2 0.473 4.436 3.960 0.006 0.000 0.250 75 G HA3 0.473 4.436 3.960 0.006 0.000 0.250 75 G C -0.833 174.250 174.900 0.304 0.000 1.212 75 G CA -0.023 45.289 45.100 0.355 0.000 0.874 75 G HN 0.428 nan 8.290 nan 0.000 0.561 76 A N -0.504 122.448 122.820 0.220 0.000 2.355 76 A HA 0.748 5.071 4.320 0.006 0.000 0.317 76 A C 0.155 177.855 177.584 0.194 0.000 1.094 76 A CA -0.125 52.025 52.037 0.188 0.000 0.764 76 A CB 1.656 20.525 19.000 -0.218 0.000 1.230 76 A HN 1.799 nan 8.150 nan 0.000 0.448 77 A N 1.982 124.934 122.820 0.219 0.000 2.650 77 A HA 0.516 4.840 4.320 0.006 0.000 0.320 77 A C 0.348 178.065 177.584 0.222 0.000 1.466 77 A CA -0.409 51.742 52.037 0.191 0.000 1.099 77 A CB -0.781 18.271 19.000 0.088 0.000 1.136 77 A HN 0.805 nan 8.150 nan 0.000 0.532 78 Y N 1.985 122.422 120.300 0.229 0.000 2.069 78 Y HA -0.348 4.205 4.550 0.005 0.000 0.278 78 Y C 2.613 178.623 175.900 0.182 0.000 1.175 78 Y CA 2.790 61.032 58.100 0.238 0.000 1.134 78 Y CB -0.535 38.001 38.460 0.127 0.000 0.965 78 Y HN 0.653 nan 8.280 nan 0.000 0.498 79 A N -0.422 122.553 122.820 0.259 0.000 1.840 79 A HA -0.157 4.166 4.320 0.006 0.000 0.214 79 A C 2.439 180.073 177.584 0.083 0.000 1.198 79 A CA 2.019 54.149 52.037 0.154 0.000 0.608 79 A CB -1.244 17.828 19.000 0.121 0.000 0.839 79 A HN 0.481 nan 8.150 nan 0.000 0.443 80 S N -1.151 114.581 115.700 0.053 0.000 2.402 80 S HA -0.105 4.369 4.470 0.006 0.000 0.229 80 S C 1.703 176.254 174.600 -0.081 0.000 1.021 80 S CA 1.922 60.119 58.200 -0.005 0.000 0.974 80 S CB -0.721 62.477 63.200 -0.005 0.000 0.800 80 S HN 0.472 nan 8.310 nan 0.000 0.484 81 T N 0.064 114.520 114.554 -0.162 0.000 3.021 81 T HA 0.236 4.589 4.350 0.006 0.000 0.245 81 T C 0.782 175.149 174.700 -0.554 0.000 1.028 81 T CA 0.565 62.406 62.100 -0.431 0.000 1.139 81 T CB -0.230 68.209 68.868 -0.714 0.000 0.884 81 T HN 0.513 nan 8.240 nan 0.000 0.457 82 Y N 0.684 120.986 120.300 0.004 0.000 2.458 82 Y HA 0.444 4.998 4.550 0.007 0.000 0.256 82 Y C 1.773 177.696 175.900 0.037 0.000 1.159 82 Y CA -0.611 57.495 58.100 0.010 0.000 1.261 82 Y CB -0.051 38.355 38.460 -0.090 0.000 1.119 82 Y HN 0.284 nan 8.280 nan 0.000 0.524 83 G N 1.026 109.906 108.800 0.133 0.000 2.249 83 G HA2 -0.256 3.708 3.960 0.006 0.000 0.273 83 G HA3 -0.256 3.708 3.960 0.006 0.000 0.273 83 G C -0.378 174.611 174.900 0.148 0.000 1.036 83 G CA 0.407 45.581 45.100 0.123 0.000 0.824 83 G HN 0.156 nan 8.290 nan 0.000 0.504 84 V N 1.117 121.145 119.914 0.190 0.000 2.384 84 V HA 0.835 4.958 4.120 0.006 0.000 0.287 84 V C 0.557 176.765 176.094 0.191 0.000 1.020 84 V CA 0.274 62.692 62.300 0.196 0.000 0.850 84 V CB 1.683 33.663 31.823 0.262 0.000 0.987 84 V HN 0.875 nan 8.190 nan 0.000 0.436 85 T N 0.689 115.323 114.554 0.133 0.000 2.896 85 T HA 0.846 5.200 4.350 0.006 0.000 0.297 85 T C -0.428 174.320 174.700 0.080 0.000 1.108 85 T CA -0.569 61.592 62.100 0.102 0.000 1.004 85 T CB 2.234 71.153 68.868 0.085 0.000 1.159 85 T HN 0.759 nan 8.240 nan 0.000 0.499 86 T N -2.075 112.515 114.554 0.060 0.000 2.896 86 T HA 0.791 5.145 4.350 0.006 0.000 0.297 86 T C -0.730 174.000 174.700 0.051 0.000 1.108 86 T CA -0.899 61.235 62.100 0.057 0.000 1.004 86 T CB 1.824 70.717 68.868 0.043 0.000 1.159 86 T HN 1.029 nan 8.240 nan 0.000 0.499 87 S N 0.418 116.152 115.700 0.057 0.000 2.536 87 S HA 0.580 5.054 4.470 0.006 0.000 0.246 87 S C 0.719 175.352 174.600 0.055 0.000 1.077 87 S CA 0.645 58.874 58.200 0.049 0.000 1.091 87 S CB -0.021 63.207 63.200 0.046 0.000 1.148 87 S HN 2.216 nan 8.310 nan 0.000 0.447 88 G N 5.486 114.317 108.800 0.051 0.000 2.574 88 G HA2 -0.376 3.587 3.960 0.006 0.000 0.301 88 G HA3 -0.376 3.587 3.960 0.006 0.000 0.301 88 G C 0.341 175.288 174.900 0.078 0.000 1.166 88 G CA 0.889 46.022 45.100 0.055 0.000 0.971 88 G HN 1.454 nan 8.290 nan 0.000 0.542 89 N N 0.455 119.207 118.700 0.088 0.000 2.251 89 N HA 0.459 5.203 4.740 0.006 0.000 0.217 89 N C 0.302 175.888 175.510 0.127 0.000 1.124 89 N CA 1.043 54.165 53.050 0.121 0.000 0.843 89 N CB 1.013 39.575 38.487 0.124 0.000 1.024 89 N HN 0.671 nan 8.380 nan 0.000 0.501 90 S N 0.279 116.044 115.700 0.107 0.000 2.475 90 S HA 0.644 5.117 4.470 0.006 0.000 0.298 90 S C -1.287 173.381 174.600 0.114 0.000 1.119 90 S CA -0.821 57.447 58.200 0.114 0.000 1.085 90 S CB 0.530 63.782 63.200 0.087 0.000 1.028 90 S HN 0.302 nan 8.310 nan 0.000 0.489 91 L N 4.035 125.344 121.223 0.143 0.000 2.381 91 L HA 0.740 5.083 4.340 0.006 0.000 0.274 91 L C -0.928 176.021 176.870 0.131 0.000 0.988 91 L CA 0.129 55.053 54.840 0.141 0.000 0.824 91 L CB 1.955 44.117 42.059 0.172 0.000 1.263 91 L HN 0.607 nan 8.230 nan 0.000 0.410 92 S N 5.561 121.321 115.700 0.100 0.000 2.513 92 S HA 0.773 5.247 4.470 0.006 0.000 0.299 92 S C -0.739 173.917 174.600 0.092 0.000 1.087 92 S CA -0.428 57.815 58.200 0.072 0.000 1.012 92 S CB 1.454 64.687 63.200 0.055 0.000 1.044 92 S HN 0.524 nan 8.310 nan 0.000 0.485 93 I N 2.282 122.903 120.570 0.086 0.000 2.478 93 I HA 0.338 4.511 4.170 0.006 0.000 0.287 93 I C -0.913 175.277 176.117 0.123 0.000 1.042 93 I CA -0.761 60.608 61.300 0.114 0.000 1.067 93 I CB 1.847 39.926 38.000 0.132 0.000 1.233 93 I HN 0.414 nan 8.210 nan 0.000 0.431 94 D N 3.863 124.347 120.400 0.139 0.000 2.313 94 D HA 0.114 4.757 4.640 0.006 0.000 0.247 94 D C 0.512 176.963 176.300 0.252 0.000 1.094 94 D CA -0.229 53.868 54.000 0.161 0.000 0.925 94 D CB 1.649 42.524 40.800 0.126 0.000 1.188 94 D HN 0.329 nan 8.370 nan 0.000 0.430 95 F N 1.449 121.445 119.950 0.077 0.000 2.074 95 F HA -0.008 4.522 4.527 0.005 0.000 0.293 95 F C 0.488 176.357 175.800 0.115 0.000 1.116 95 F CA 0.776 58.835 58.000 0.098 0.000 1.212 95 F CB 0.140 39.180 39.000 0.067 0.000 0.998 95 F HN 0.045 nan 8.300 nan 0.000 0.471 96 V N 1.337 121.239 119.914 -0.020 0.000 2.409 96 V HA 0.365 4.489 4.120 0.006 0.000 0.291 96 V C -0.562 175.518 176.094 -0.024 0.000 1.020 96 V CA -0.567 61.647 62.300 -0.142 0.000 0.848 96 V CB 1.286 32.981 31.823 -0.213 0.000 0.990 96 V HN 0.157 nan 8.190 nan 0.000 0.430 97 T N 4.924 119.466 114.554 -0.021 0.000 2.812 97 T HA 0.431 4.784 4.350 0.006 0.000 0.282 97 T C -0.672 173.999 174.700 -0.048 0.000 0.990 97 T CA -0.603 61.486 62.100 -0.018 0.000 0.960 97 T CB 1.464 70.328 68.868 -0.007 0.000 0.948 97 T HN 0.530 nan 8.240 nan 0.000 0.438 98 Q N 2.339 122.112 119.800 -0.045 0.000 2.314 98 Q HA 0.586 4.930 4.340 0.006 0.000 0.259 98 Q C 0.243 176.203 176.000 -0.066 0.000 0.951 98 Q CA -0.380 55.390 55.803 -0.055 0.000 0.909 98 Q CB 1.948 30.662 28.738 -0.041 0.000 1.236 98 Q HN 0.906 nan 8.270 nan 0.000 0.444 99 S N 0.911 116.558 115.700 -0.088 0.000 4.174 99 S HA 0.435 4.908 4.470 0.006 0.000 0.210 99 S C 1.193 175.733 174.600 -0.100 0.000 1.163 99 S CA 0.205 58.346 58.200 -0.098 0.000 1.560 99 S CB -0.246 62.872 63.200 -0.137 0.000 1.473 99 S HN 0.433 nan 8.310 nan 0.000 0.742 100 A N 1.318 124.062 122.820 -0.126 0.000 2.019 100 A HA 0.191 4.514 4.320 0.006 0.000 0.219 100 A C 1.097 178.613 177.584 -0.114 0.000 1.164 100 A CA 1.742 53.702 52.037 -0.129 0.000 0.644 100 A CB -0.949 17.946 19.000 -0.175 0.000 0.805 100 A HN 0.846 nan 8.150 nan 0.000 0.449 101 Q N -2.542 117.192 119.800 -0.111 0.000 2.832 101 Q HA 0.453 4.796 4.340 0.006 0.000 0.329 101 Q C -0.919 175.031 176.000 -0.082 0.000 0.816 101 Q CA -1.036 54.713 55.803 -0.089 0.000 0.804 101 Q CB 0.621 29.306 28.738 -0.088 0.000 1.376 101 Q HN 0.076 nan 8.270 nan 0.000 0.503 102 K N 0.901 121.262 120.400 -0.064 0.000 2.234 102 K HA 0.308 4.632 4.320 0.006 0.000 0.282 102 K C -1.242 175.332 176.600 -0.044 0.000 1.039 102 K CA -0.166 56.087 56.287 -0.056 0.000 0.928 102 K CB 0.745 33.216 32.500 -0.048 0.000 1.039 102 K HN 0.609 nan 8.250 nan 0.000 0.470 103 N N 2.607 121.287 118.700 -0.034 0.000 2.321 103 N HA 0.293 5.036 4.740 0.006 0.000 0.299 103 N C -1.894 173.647 175.510 0.052 0.000 1.048 103 N CA -0.714 52.359 53.050 0.038 0.000 0.836 103 N CB 1.842 40.357 38.487 0.047 0.000 1.269 103 N HN 0.209 nan 8.380 nan 0.000 0.486 104 V N 3.150 123.138 119.914 0.123 0.000 2.350 104 V HA 0.749 4.872 4.120 0.006 0.000 0.285 104 V C 0.998 177.310 176.094 0.363 0.000 1.014 104 V CA 0.112 62.460 62.300 0.080 0.000 0.831 104 V CB 0.120 31.954 31.823 0.017 0.000 1.000 104 V HN 1.052 nan 8.190 nan 0.000 0.433 105 G N 4.240 113.257 108.800 0.361 0.000 2.641 105 G HA2 0.310 4.273 3.960 0.006 0.000 0.254 105 G HA3 0.310 4.273 3.960 0.006 0.000 0.254 105 G C -0.078 175.034 174.900 0.353 0.000 1.315 105 G CA 0.146 45.514 45.100 0.447 0.000 0.907 105 G HN 2.170 nan 8.290 nan 0.000 0.572 106 A N -1.183 121.663 122.820 0.043 0.000 2.567 106 A HA 0.855 5.179 4.320 0.006 0.000 0.291 106 A C -0.452 176.648 177.584 -0.807 0.000 1.048 106 A CA 0.697 52.260 52.037 -0.791 0.000 0.661 106 A CB 1.338 20.018 19.000 -0.533 0.000 1.288 106 A HN 1.709 nan 8.150 nan 0.000 0.424 107 R N 0.824 120.508 120.500 -1.360 0.000 2.476 107 R HA 0.749 5.092 4.340 0.006 0.000 0.305 107 R C -1.831 173.901 176.300 -0.947 0.000 0.965 107 R CA -0.454 55.105 56.100 -0.902 0.000 0.867 107 R CB 0.936 30.726 30.300 -0.850 0.000 1.176 107 R HN 0.693 nan 8.270 nan 0.000 0.447 108 L N 4.039 124.804 121.223 -0.762 0.000 2.341 108 L HA 0.596 4.939 4.340 0.006 0.000 0.267 108 L C -1.240 175.162 176.870 -0.780 0.000 1.009 108 L CA -1.133 53.283 54.840 -0.707 0.000 0.819 108 L CB 1.770 43.632 42.059 -0.329 0.000 1.323 108 L HN 0.534 nan 8.230 nan 0.000 0.425 109 Y N 1.177 121.361 120.300 -0.192 0.000 2.446 109 Y HA 0.501 5.056 4.550 0.009 0.000 0.345 109 Y C -0.322 175.500 175.900 -0.130 0.000 0.984 109 Y CA -1.131 56.830 58.100 -0.233 0.000 1.058 109 Y CB 1.744 40.038 38.460 -0.276 0.000 1.220 109 Y HN 0.272 nan 8.280 nan 0.000 0.455 110 L N 4.253 125.477 121.223 0.002 0.000 2.319 110 L HA 0.431 4.774 4.340 0.006 0.000 0.280 110 L C -0.604 176.325 176.870 0.099 0.000 1.099 110 L CA -0.078 54.764 54.840 0.004 0.000 0.828 110 L CB 0.037 42.056 42.059 -0.066 0.000 1.150 110 L HN 0.606 nan 8.230 nan 0.000 0.442 111 M N 4.255 123.895 119.600 0.067 0.000 2.409 111 M HA 0.439 4.922 4.480 0.006 0.000 0.329 111 M C 0.857 177.197 176.300 0.066 0.000 1.180 111 M CA -0.308 55.022 55.300 0.049 0.000 1.053 111 M CB 1.641 34.181 32.600 -0.101 0.000 1.586 111 M HN 0.745 nan 8.290 nan 0.000 0.461 112 A N 0.930 123.775 122.820 0.042 0.000 2.014 112 A HA 0.224 4.548 4.320 0.006 0.000 0.210 112 A C 0.783 178.389 177.584 0.037 0.000 1.188 112 A CA 0.922 52.994 52.037 0.057 0.000 0.731 112 A CB 0.160 19.174 19.000 0.022 0.000 0.858 112 A HN 0.845 nan 8.150 nan 0.000 0.464 113 S N -2.058 113.642 115.700 0.000 0.000 2.671 113 S HA 0.379 4.852 4.470 0.006 0.000 0.277 113 S C -0.693 173.902 174.600 -0.008 0.000 1.165 113 S CA -0.324 57.879 58.200 0.004 0.000 0.822 113 S CB 0.620 63.816 63.200 -0.005 0.000 1.150 113 S HN 0.026 nan 8.310 nan 0.000 0.479 114 D N 1.092 121.518 120.400 0.042 0.000 2.392 114 D HA 0.056 4.700 4.640 0.006 0.000 0.228 114 D C 1.249 177.593 176.300 0.073 0.000 1.003 114 D CA 1.684 55.762 54.000 0.131 0.000 0.917 114 D CB -0.044 40.845 40.800 0.150 0.000 0.890 114 D HN 0.782 nan 8.370 nan 0.000 0.532 115 T N -3.253 111.285 114.554 -0.026 0.000 3.111 115 T HA 0.139 4.492 4.350 0.006 0.000 0.284 115 T C 0.513 175.111 174.700 -0.170 0.000 0.983 115 T CA -0.363 61.695 62.100 -0.069 0.000 0.900 115 T CB 0.466 69.320 68.868 -0.024 0.000 1.132 115 T HN 0.016 nan 8.240 nan 0.000 0.531 116 T N -0.439 113.994 114.554 -0.201 0.000 2.916 116 T HA 0.669 5.022 4.350 0.006 0.000 0.305 116 T C -1.324 173.243 174.700 -0.222 0.000 1.119 116 T CA -0.777 61.179 62.100 -0.239 0.000 1.008 116 T CB 1.327 70.131 68.868 -0.106 0.000 1.129 116 T HN 0.065 nan 8.240 nan 0.000 0.480 117 Y N 1.102 121.368 120.300 -0.057 0.000 2.301 117 Y HA 0.535 5.088 4.550 0.004 0.000 0.328 117 Y C 0.835 176.695 175.900 -0.067 0.000 1.242 117 Y CA -0.667 57.394 58.100 -0.066 0.000 1.323 117 Y CB 0.804 39.211 38.460 -0.088 0.000 1.266 117 Y HN 0.698 nan 8.280 nan 0.000 0.527 118 Q N 2.617 122.488 119.800 0.118 0.000 2.288 118 Q HA 0.182 4.525 4.340 0.006 0.000 0.258 118 Q C -1.157 174.795 176.000 -0.080 0.000 0.957 118 Q CA -0.147 55.627 55.803 -0.049 0.000 0.919 118 Q CB 0.506 29.174 28.738 -0.116 0.000 1.185 118 Q HN 0.457 nan 8.270 nan 0.000 0.408 119 E N 3.592 123.691 120.200 -0.170 0.000 2.204 119 E HA 0.360 4.713 4.350 0.006 0.000 0.276 119 E C -0.923 175.488 176.600 -0.316 0.000 0.974 119 E CA -0.355 55.979 56.400 -0.110 0.000 0.815 119 E CB 0.935 30.594 29.700 -0.069 0.000 1.119 119 E HN 0.496 nan 8.360 nan 0.000 0.393 120 F N 0.027 119.832 119.950 -0.242 0.000 2.532 120 F HA 0.271 4.800 4.527 0.003 0.000 0.321 120 F C 0.554 176.158 175.800 -0.326 0.000 1.089 120 F CA -0.707 57.038 58.000 -0.424 0.000 0.926 120 F CB 1.976 40.502 39.000 -0.790 0.000 1.168 120 F HN 0.018 nan 8.300 nan 0.000 0.459 121 T N 4.650 119.222 114.554 0.031 0.000 2.853 121 T HA 0.332 4.685 4.350 0.006 0.000 0.317 121 T C 1.371 176.121 174.700 0.083 0.000 1.059 121 T CA -0.338 61.770 62.100 0.014 0.000 0.954 121 T CB 0.403 69.308 68.868 0.060 0.000 0.994 121 T HN 0.497 nan 8.240 nan 0.000 0.479 122 L N 2.397 123.510 121.223 -0.183 0.000 2.109 122 L HA 0.127 4.471 4.340 0.006 0.000 0.207 122 L C 1.122 177.932 176.870 -0.100 0.000 1.086 122 L CA 0.352 55.023 54.840 -0.281 0.000 0.760 122 L CB -0.242 41.208 42.059 -1.016 0.000 0.910 122 L HN 0.450 nan 8.230 nan 0.000 0.437 123 L N 1.224 122.404 121.223 -0.071 0.000 2.559 123 L HA 0.140 4.484 4.340 0.006 0.000 0.274 123 L C 1.125 178.048 176.870 0.088 0.000 1.205 123 L CA 1.345 56.218 54.840 0.055 0.000 0.907 123 L CB 0.295 42.368 42.059 0.023 0.000 1.153 123 L HN 0.358 nan 8.230 nan 0.000 0.490 124 G N 2.442 111.320 108.800 0.130 0.000 2.199 124 G HA2 -0.272 3.692 3.960 0.006 0.000 0.254 124 G HA3 -0.272 3.692 3.960 0.006 0.000 0.254 124 G C 0.463 175.408 174.900 0.074 0.000 0.982 124 G CA 0.275 45.429 45.100 0.090 0.000 0.632 124 G HN 0.676 nan 8.290 nan 0.000 0.529 125 N N 0.447 119.211 118.700 0.107 0.000 2.619 125 N HA 0.620 5.363 4.740 0.006 0.000 0.294 125 N C -0.344 175.279 175.510 0.188 0.000 1.279 125 N CA 0.009 53.074 53.050 0.024 0.000 0.867 125 N CB 1.424 39.807 38.487 -0.173 0.000 1.329 125 N HN 0.717 nan 8.380 nan 0.000 0.557 126 E N -0.605 119.657 120.200 0.103 0.000 2.369 126 E HA 0.530 4.883 4.350 0.006 0.000 0.270 126 E C -1.630 175.186 176.600 0.360 0.000 0.909 126 E CA -0.749 55.804 56.400 0.255 0.000 0.775 126 E CB 2.205 31.975 29.700 0.117 0.000 1.270 126 E HN 0.339 nan 8.360 nan 0.000 0.445 127 F N 1.409 121.543 119.950 0.306 0.000 2.493 127 F HA 0.508 5.040 4.527 0.008 0.000 0.329 127 F C -0.893 175.052 175.800 0.242 0.000 1.126 127 F CA -0.451 57.762 58.000 0.356 0.000 0.937 127 F CB 2.180 41.432 39.000 0.419 0.000 1.146 127 F HN 0.508 nan 8.300 nan 0.000 0.442 128 S N 6.381 121.919 115.700 -0.270 0.000 2.513 128 S HA 0.881 5.355 4.470 0.006 0.000 0.299 128 S C -1.305 173.183 174.600 -0.187 0.000 1.087 128 S CA -0.349 57.745 58.200 -0.176 0.000 1.012 128 S CB 0.896 64.013 63.200 -0.139 0.000 1.044 128 S HN 0.658 nan 8.310 nan 0.000 0.485 129 F N 0.639 120.472 119.950 -0.194 0.000 2.693 129 F HA 0.691 5.222 4.527 0.007 0.000 0.309 129 F C -1.518 174.247 175.800 -0.058 0.000 1.129 129 F CA -1.070 56.863 58.000 -0.111 0.000 0.948 129 F CB 0.577 39.572 39.000 -0.008 0.000 1.315 129 F HN 0.306 nan 8.300 nan 0.000 0.447 130 D N 1.416 121.854 120.400 0.063 0.000 2.198 130 D HA 0.649 5.293 4.640 0.006 0.000 0.247 130 D C -1.155 175.237 176.300 0.153 0.000 1.010 130 D CA -0.346 53.635 54.000 -0.033 0.000 0.880 130 D CB 2.444 43.259 40.800 0.026 0.000 1.209 130 D HN 0.667 nan 8.370 nan 0.000 0.451 131 V N 0.932 120.859 119.914 0.021 0.000 3.012 131 V HA 0.355 4.478 4.120 0.006 0.000 0.307 131 V C -1.914 174.189 176.094 0.014 0.000 1.166 131 V CA -0.698 61.650 62.300 0.080 0.000 0.974 131 V CB 2.489 34.396 31.823 0.140 0.000 1.040 131 V HN 0.473 nan 8.190 nan 0.000 0.428 132 D N 3.924 124.311 120.400 -0.021 0.000 2.440 132 D HA 0.356 4.999 4.640 0.006 0.000 0.239 132 D C 0.323 176.612 176.300 -0.018 0.000 1.084 132 D CA -0.006 53.984 54.000 -0.016 0.000 0.843 132 D CB 1.950 42.734 40.800 -0.027 0.000 1.097 132 D HN 0.605 nan 8.370 nan 0.000 0.531 133 V N 1.839 121.774 119.914 0.035 0.000 3.376 133 V HA 0.110 4.233 4.120 0.006 0.000 0.313 133 V C 1.716 177.793 176.094 -0.028 0.000 1.393 133 V CA 0.607 62.935 62.300 0.047 0.000 1.125 133 V CB -0.340 31.603 31.823 0.200 0.000 1.037 133 V HN 0.449 nan 8.190 nan 0.000 0.440 134 S N 0.557 116.228 115.700 -0.048 0.000 2.400 134 S HA -0.195 4.279 4.470 0.006 0.000 0.232 134 S C 1.576 176.136 174.600 -0.067 0.000 1.025 134 S CA 1.319 59.477 58.200 -0.069 0.000 0.993 134 S CB -0.517 62.649 63.200 -0.056 0.000 0.808 134 S HN 0.625 nan 8.310 nan 0.000 0.478 135 Q N 0.801 120.566 119.800 -0.057 0.000 2.212 135 Q HA 0.421 4.765 4.340 0.006 0.000 0.213 135 Q C -0.521 175.428 176.000 -0.085 0.000 0.874 135 Q CA 0.113 55.882 55.803 -0.057 0.000 0.965 135 Q CB 0.036 28.753 28.738 -0.034 0.000 1.074 135 Q HN 0.590 nan 8.270 nan 0.000 0.473 136 L N 3.451 124.612 121.223 -0.103 0.000 2.301 136 L HA 0.375 4.719 4.340 0.006 0.000 0.278 136 L C -2.150 174.619 176.870 -0.167 0.000 1.022 136 L CA -1.579 53.171 54.840 -0.151 0.000 0.854 136 L CB 1.431 43.415 42.059 -0.125 0.000 1.226 136 L HN -0.106 nan 8.230 nan 0.000 0.429 137 P HA 0.143 nan 4.420 nan 0.000 0.282 137 P C -0.253 176.916 177.300 -0.217 0.000 1.287 137 P CA -0.690 62.304 63.100 -0.176 0.000 0.792 137 P CB 1.066 32.679 31.700 -0.144 0.000 1.163 138 c N -0.618 117.864 118.600 -0.197 0.000 2.550 138 c HA 0.319 4.893 4.570 0.006 0.000 0.406 138 c C 2.009 175.948 174.090 -0.251 0.000 1.366 138 c CA 2.099 58.292 56.329 -0.225 0.000 1.712 138 c CB -1.398 41.002 42.510 -0.183 0.000 2.613 138 c HN 0.980 nan 8.230 nan 0.000 0.608 139 G N 2.180 110.795 108.800 -0.308 0.000 2.217 139 G HA2 -0.166 3.797 3.960 0.006 0.000 0.246 139 G HA3 -0.166 3.797 3.960 0.006 0.000 0.246 139 G C -0.132 174.535 174.900 -0.387 0.000 0.990 139 G CA -0.101 44.810 45.100 -0.315 0.000 0.627 139 G HN 0.552 nan 8.290 nan 0.000 0.522 140 L N 0.500 121.466 121.223 -0.428 0.000 2.344 140 L HA 0.687 5.030 4.340 0.006 0.000 0.272 140 L C -0.260 176.313 176.870 -0.495 0.000 1.035 140 L CA -0.749 53.792 54.840 -0.498 0.000 0.807 140 L CB 1.604 43.349 42.059 -0.524 0.000 1.237 140 L HN 0.236 nan 8.230 nan 0.000 0.442 141 N N 0.741 119.120 118.700 -0.535 0.000 2.519 141 N HA 0.353 5.096 4.740 0.006 0.000 0.286 141 N C -0.606 174.829 175.510 -0.126 0.000 1.079 141 N CA -0.277 52.494 53.050 -0.465 0.000 0.878 141 N CB 2.055 39.998 38.487 -0.907 0.000 1.375 141 N HN 0.720 nan 8.380 nan 0.000 0.514 142 G N 1.623 110.456 108.800 0.056 0.000 2.356 142 G HA2 0.650 4.614 3.960 0.006 0.000 0.312 142 G HA3 0.650 4.614 3.960 0.006 0.000 0.312 142 G C -0.625 174.612 174.900 0.562 0.000 1.096 142 G CA -0.386 44.889 45.100 0.293 0.000 0.950 142 G HN 0.614 nan 8.290 nan 0.000 0.428 143 A N 2.721 125.935 122.820 0.657 0.000 2.350 143 A HA 0.820 5.144 4.320 0.006 0.000 0.324 143 A C -0.863 176.978 177.584 0.429 0.000 1.118 143 A CA -0.722 51.684 52.037 0.615 0.000 0.783 143 A CB 1.710 21.038 19.000 0.546 0.000 1.236 143 A HN 0.987 nan 8.150 nan 0.000 0.457 144 L N 3.061 124.437 121.223 0.255 0.000 2.404 144 L HA 0.792 5.136 4.340 0.006 0.000 0.272 144 L C -1.469 175.384 176.870 -0.028 0.000 0.980 144 L CA -0.597 54.048 54.840 -0.325 0.000 0.836 144 L CB 1.310 42.768 42.059 -1.001 0.000 1.238 144 L HN 0.909 nan 8.230 nan 0.000 0.408 145 Y N 2.276 122.328 120.300 -0.415 0.000 2.744 145 Y HA 0.711 5.262 4.550 0.002 0.000 0.330 145 Y C -1.967 173.599 175.900 -0.557 0.000 1.263 145 Y CA -1.912 56.018 58.100 -0.282 0.000 1.065 145 Y CB 0.918 39.373 38.460 -0.009 0.000 1.306 145 Y HN 0.288 nan 8.280 nan 0.000 0.459 146 F N 1.220 121.132 119.950 -0.062 0.000 2.532 146 F HA 0.752 5.280 4.527 0.003 0.000 0.321 146 F C -0.356 175.427 175.800 -0.028 0.000 1.089 146 F CA -0.974 56.908 58.000 -0.197 0.000 0.926 146 F CB 2.462 41.304 39.000 -0.262 0.000 1.168 146 F HN 0.571 nan 8.300 nan 0.000 0.459 147 V N -1.180 118.767 119.914 0.056 0.000 2.925 147 V HA 0.553 4.677 4.120 0.006 0.000 0.311 147 V C -0.442 175.611 176.094 -0.067 0.000 1.104 147 V CA -1.012 61.291 62.300 0.006 0.000 0.954 147 V CB 1.609 33.383 31.823 -0.081 0.000 1.022 147 V HN 0.622 nan 8.190 nan 0.000 0.427 148 S N 4.397 120.049 115.700 -0.079 0.000 4.183 148 S HA 0.450 4.923 4.470 0.006 0.000 0.195 148 S C -0.023 174.511 174.600 -0.110 0.000 1.421 148 S CA -0.211 57.933 58.200 -0.093 0.000 0.920 148 S CB -0.923 62.224 63.200 -0.088 0.000 1.525 148 S HN 0.660 nan 8.310 nan 0.000 0.447 149 M N 1.498 121.012 119.600 -0.142 0.000 2.444 149 M HA 0.312 4.795 4.480 0.006 0.000 0.319 149 M C -0.124 176.138 176.300 -0.063 0.000 1.183 149 M CA -0.806 54.406 55.300 -0.147 0.000 1.032 149 M CB 0.653 33.072 32.600 -0.301 0.000 1.569 149 M HN 0.147 nan 8.290 nan 0.000 0.468 150 D N 0.983 121.382 120.400 -0.001 0.000 2.372 150 D HA 0.173 4.816 4.640 0.006 0.000 0.243 150 D C 0.654 177.030 176.300 0.127 0.000 1.121 150 D CA 0.085 54.110 54.000 0.041 0.000 0.898 150 D CB 1.299 42.127 40.800 0.048 0.000 1.202 150 D HN 0.718 nan 8.370 nan 0.000 0.428 151 A N 2.328 125.204 122.820 0.092 0.000 2.019 151 A HA -0.192 4.131 4.320 0.006 0.000 0.219 151 A C 1.266 178.873 177.584 0.038 0.000 1.164 151 A CA 1.494 53.602 52.037 0.119 0.000 0.644 151 A CB -0.199 18.820 19.000 0.033 0.000 0.805 151 A HN 0.600 nan 8.150 nan 0.000 0.449 152 D N -2.521 117.882 120.400 0.006 0.000 2.340 152 D HA 0.302 4.945 4.640 0.006 0.000 0.217 152 D C 1.097 177.371 176.300 -0.042 0.000 1.081 152 D CA 0.663 54.622 54.000 -0.068 0.000 0.842 152 D CB -0.629 40.147 40.800 -0.040 0.000 0.934 152 D HN 0.693 nan 8.370 nan 0.000 0.511 153 G N -0.322 108.535 108.800 0.095 0.000 2.162 153 G HA2 -0.138 3.825 3.960 0.006 0.000 0.260 153 G HA3 -0.138 3.825 3.960 0.006 0.000 0.260 153 G C 1.159 176.150 174.900 0.152 0.000 0.976 153 G CA 0.400 45.623 45.100 0.205 0.000 0.655 153 G HN 1.417 nan 8.290 nan 0.000 0.533 154 G N -2.640 106.231 108.800 0.118 0.000 2.179 154 G HA2 -0.124 3.839 3.960 0.006 0.000 0.220 154 G HA3 -0.124 3.839 3.960 0.006 0.000 0.220 154 G C 1.291 176.260 174.900 0.116 0.000 0.990 154 G CA 1.021 46.215 45.100 0.157 0.000 0.646 154 G HN 1.402 nan 8.290 nan 0.000 0.517 155 V N 2.062 122.008 119.914 0.054 0.000 2.287 155 V HA -0.214 3.910 4.120 0.006 0.000 0.248 155 V C 3.114 179.188 176.094 -0.032 0.000 1.053 155 V CA 3.336 65.648 62.300 0.021 0.000 1.027 155 V CB -0.775 31.048 31.823 0.001 0.000 0.646 155 V HN 1.085 nan 8.190 nan 0.000 0.447 156 S N 0.129 115.793 115.700 -0.060 0.000 2.399 156 S HA -0.233 4.241 4.470 0.006 0.000 0.231 156 S C 1.890 176.382 174.600 -0.179 0.000 1.022 156 S CA 1.542 59.685 58.200 -0.094 0.000 0.983 156 S CB -0.395 62.757 63.200 -0.080 0.000 0.803 156 S HN 0.666 nan 8.310 nan 0.000 0.480 157 K N -0.314 119.907 120.400 -0.298 0.000 2.243 157 K HA 0.118 4.442 4.320 0.006 0.000 0.201 157 K C -0.534 175.480 176.600 -0.976 0.000 1.051 157 K CA 0.609 56.499 56.287 -0.662 0.000 0.970 157 K CB 0.081 32.056 32.500 -0.876 0.000 0.755 157 K HN 0.476 nan 8.250 nan 0.000 0.465 158 Y N 0.638 120.933 120.300 -0.008 0.000 2.681 158 Y HA 0.198 4.742 4.550 -0.009 0.000 0.347 158 Y C -2.017 173.874 175.900 -0.016 0.000 1.029 158 Y CA -2.864 55.230 58.100 -0.010 0.000 1.279 158 Y CB 1.032 39.491 38.460 -0.003 0.000 1.096 158 Y HN -0.052 nan 8.280 nan 0.000 0.580 159 P HA -0.201 nan 4.420 nan 0.000 0.220 159 P C 1.206 178.520 177.300 0.024 0.000 1.144 159 P CA 1.842 64.953 63.100 0.019 0.000 0.800 159 P CB 0.039 31.738 31.700 -0.002 0.000 0.772 160 T N -4.208 110.375 114.554 0.049 0.000 3.113 160 T HA -0.053 4.300 4.350 0.006 0.000 0.263 160 T C 0.861 175.559 174.700 -0.003 0.000 1.143 160 T CA 0.098 62.209 62.100 0.019 0.000 1.090 160 T CB -0.927 67.956 68.868 0.026 0.000 0.922 160 T HN 0.027 nan 8.240 nan 0.000 0.521 161 N N 2.060 120.774 118.700 0.023 0.000 2.546 161 N HA 0.205 4.948 4.740 0.006 0.000 0.238 161 N C 0.714 176.212 175.510 -0.021 0.000 0.984 161 N CA -0.208 52.836 53.050 -0.010 0.000 0.935 161 N CB 1.518 40.035 38.487 0.051 0.000 1.122 161 N HN 0.274 nan 8.380 nan 0.000 0.510 162 T N -0.225 114.290 114.554 -0.066 0.000 3.023 162 T HA 0.298 4.651 4.350 0.006 0.000 0.253 162 T C 1.433 176.096 174.700 -0.061 0.000 1.038 162 T CA 0.308 62.374 62.100 -0.057 0.000 0.962 162 T CB 0.200 69.027 68.868 -0.069 0.000 1.018 162 T HN 0.296 nan 8.240 nan 0.000 0.521 163 A N 1.906 124.669 122.820 -0.095 0.000 1.872 163 A HA 0.546 4.869 4.320 0.006 0.000 0.214 163 A C 1.887 179.543 177.584 0.121 0.000 1.187 163 A CA 1.054 53.048 52.037 -0.071 0.000 0.614 163 A CB -1.397 17.491 19.000 -0.187 0.000 0.826 163 A HN 1.361 nan 8.150 nan 0.000 0.442 164 G N -1.898 106.943 108.800 0.069 0.000 2.641 164 G HA2 0.055 4.019 3.960 0.006 0.000 0.254 164 G HA3 0.055 4.019 3.960 0.006 0.000 0.254 164 G C 1.152 176.079 174.900 0.046 0.000 1.315 164 G CA 1.057 46.190 45.100 0.055 0.000 0.907 164 G HN 1.537 nan 8.290 nan 0.000 0.572 165 A N -0.475 122.248 122.820 -0.163 0.000 1.986 165 A HA -0.078 4.245 4.320 0.006 0.000 0.220 165 A C 2.278 179.705 177.584 -0.262 0.000 1.171 165 A CA 2.803 54.518 52.037 -0.537 0.000 0.640 165 A CB -0.495 17.771 19.000 -1.222 0.000 0.811 165 A HN 1.134 nan 8.150 nan 0.000 0.451 166 K N -1.881 118.460 120.400 -0.099 0.000 2.211 166 K HA -0.168 4.156 4.320 0.006 0.000 0.204 166 K C 0.318 176.821 176.600 -0.161 0.000 1.047 166 K CA 1.515 57.779 56.287 -0.038 0.000 0.935 166 K CB -0.209 32.316 32.500 0.041 0.000 0.728 166 K HN 0.594 nan 8.250 nan 0.000 0.452 167 Y N -0.435 119.937 120.300 0.120 0.000 2.681 167 Y HA 0.277 4.830 4.550 0.004 0.000 0.267 167 Y C 0.738 176.744 175.900 0.176 0.000 1.166 167 Y CA -0.067 58.117 58.100 0.141 0.000 1.209 167 Y CB 1.105 39.602 38.460 0.062 0.000 1.161 167 Y HN 0.199 nan 8.280 nan 0.000 0.534 168 G N 1.528 110.512 108.800 0.306 0.000 2.273 168 G HA2 -0.316 3.648 3.960 0.006 0.000 0.280 168 G HA3 -0.316 3.648 3.960 0.006 0.000 0.280 168 G C 0.351 175.525 174.900 0.457 0.000 1.047 168 G CA 0.552 45.942 45.100 0.483 0.000 0.869 168 G HN 0.466 nan 8.290 nan 0.000 0.502 169 T N -3.469 111.296 114.554 0.351 0.000 2.824 169 T HA 0.676 5.029 4.350 0.006 0.000 0.277 169 T C 1.621 176.481 174.700 0.268 0.000 0.975 169 T CA 0.632 62.896 62.100 0.273 0.000 0.966 169 T CB 1.849 70.823 68.868 0.177 0.000 1.054 169 T HN 2.076 nan 8.240 nan 0.000 0.533 170 G N -0.386 108.540 108.800 0.210 0.000 2.143 170 G HA2 -0.257 3.706 3.960 0.006 0.000 0.249 170 G HA3 -0.257 3.706 3.960 0.006 0.000 0.249 170 G C -0.144 174.804 174.900 0.080 0.000 0.981 170 G CA 0.199 45.388 45.100 0.148 0.000 0.665 170 G HN 1.108 nan 8.290 nan 0.000 0.528 171 Y N 1.019 121.314 120.300 -0.008 0.000 2.511 171 Y HA 0.353 4.912 4.550 0.015 0.000 0.347 171 Y C 0.991 176.886 175.900 -0.009 0.000 1.257 171 Y CA 0.137 58.206 58.100 -0.051 0.000 1.469 171 Y CB 0.520 39.047 38.460 0.111 0.000 1.353 171 Y HN 1.064 nan 8.280 nan 0.000 0.617 172 c N 3.749 121.779 118.600 -0.951 0.000 3.292 172 c HA 0.709 5.283 4.570 0.006 0.000 0.368 172 c C -1.610 171.971 174.090 -0.849 0.000 1.141 172 c CA -0.641 55.289 56.329 -0.665 0.000 1.194 172 c CB 0.856 43.190 42.510 -0.294 0.000 1.533 172 c HN 1.034 nan 8.230 nan 0.000 0.532 173 D N 0.277 120.386 120.400 -0.485 0.000 2.692 173 D HA 0.453 5.096 4.640 0.006 0.000 0.303 173 D C 0.615 176.816 176.300 -0.164 0.000 1.278 173 D CA 0.235 54.066 54.000 -0.283 0.000 0.852 173 D CB 0.787 41.472 40.800 -0.192 0.000 1.375 173 D HN 1.068 nan 8.370 nan 0.000 0.453 174 S N -1.188 114.426 115.700 -0.143 0.000 2.595 174 S HA -0.142 4.331 4.470 0.006 0.000 0.235 174 S C 0.827 175.347 174.600 -0.133 0.000 0.974 174 S CA 0.614 58.748 58.200 -0.111 0.000 0.942 174 S CB -0.426 62.711 63.200 -0.104 0.000 0.766 174 S HN 0.436 nan 8.310 nan 0.000 0.536 175 Q N -0.099 119.602 119.800 -0.164 0.000 2.356 175 Q HA 0.262 4.605 4.340 0.006 0.000 0.205 175 Q C 0.660 176.597 176.000 -0.104 0.000 0.901 175 Q CA 0.094 55.810 55.803 -0.145 0.000 0.938 175 Q CB -0.698 27.936 28.738 -0.173 0.000 1.081 175 Q HN 0.656 nan 8.270 nan 0.000 0.517 176 c N 2.767 121.313 118.600 -0.090 0.000 3.899 176 c HA -0.106 4.468 4.570 0.006 0.000 0.297 176 c C -2.013 172.047 174.090 -0.051 0.000 1.371 176 c CA -0.834 55.456 56.329 -0.066 0.000 2.088 176 c CB -2.145 40.332 42.510 -0.056 0.000 1.346 176 c HN 0.347 nan 8.230 nan 0.000 0.658 177 P HA 0.047 nan 4.420 nan 0.000 0.261 177 P C 0.499 177.809 177.300 0.016 0.000 1.183 177 P CA 0.924 64.023 63.100 -0.001 0.000 0.761 177 P CB 0.444 32.193 31.700 0.081 0.000 0.785 178 R N 2.003 122.492 120.500 -0.018 0.000 2.362 178 R HA 0.030 4.373 4.340 0.006 0.000 0.227 178 R C 1.306 177.604 176.300 -0.003 0.000 0.905 178 R CA 0.174 56.270 56.100 -0.007 0.000 1.067 178 R CB 0.125 30.390 30.300 -0.060 0.000 1.078 178 R HN 0.559 nan 8.270 nan 0.000 0.516 179 D N 0.555 120.950 120.400 -0.008 0.000 2.349 179 D HA -0.067 4.576 4.640 0.006 0.000 0.224 179 D C 0.378 176.770 176.300 0.152 0.000 1.029 179 D CA 0.125 54.126 54.000 0.001 0.000 0.879 179 D CB 0.167 40.937 40.800 -0.051 0.000 0.906 179 D HN 0.142 nan 8.370 nan 0.000 0.528 180 L N 1.019 122.340 121.223 0.164 0.000 2.455 180 L HA 0.106 4.450 4.340 0.006 0.000 0.272 180 L C 1.683 178.685 176.870 0.220 0.000 1.174 180 L CA -0.196 54.754 54.840 0.183 0.000 0.869 180 L CB 0.895 43.070 42.059 0.192 0.000 1.130 180 L HN -0.243 nan 8.230 nan 0.000 0.474 181 K N 2.718 123.185 120.400 0.112 0.000 2.296 181 K HA 0.092 4.415 4.320 0.006 0.000 0.200 181 K C -0.462 175.967 176.600 -0.285 0.000 1.048 181 K CA 0.931 57.205 56.287 -0.021 0.000 0.966 181 K CB 0.204 32.464 32.500 -0.400 0.000 0.754 181 K HN 0.249 nan 8.250 nan 0.000 0.466 182 F N 0.550 120.582 119.950 0.137 0.000 2.536 182 F HA 0.447 4.975 4.527 0.003 0.000 0.322 182 F C -0.495 175.327 175.800 0.038 0.000 1.144 182 F CA -0.854 57.186 58.000 0.067 0.000 0.924 182 F CB 1.436 40.472 39.000 0.060 0.000 1.181 182 F HN -0.267 nan 8.300 nan 0.000 0.438 183 I N 3.173 123.812 120.570 0.116 0.000 2.569 183 I HA 0.291 4.465 4.170 0.006 0.000 0.290 183 I C -0.600 175.428 176.117 -0.148 0.000 1.088 183 I CA -1.038 60.267 61.300 0.008 0.000 1.047 183 I CB 1.919 39.908 38.000 -0.017 0.000 1.237 183 I HN 0.547 nan 8.210 nan 0.000 0.421 184 N N 4.258 122.797 118.700 -0.268 0.000 2.727 184 N HA -0.192 4.552 4.740 0.006 0.000 0.249 184 N C 0.845 176.072 175.510 -0.472 0.000 1.048 184 N CA 1.500 54.067 53.050 -0.804 0.000 0.714 184 N CB -0.983 36.828 38.487 -1.127 0.000 0.959 184 N HN 1.175 nan 8.380 nan 0.000 0.544 185 G N -1.687 107.062 108.800 -0.086 0.000 2.155 185 G HA2 -0.344 3.619 3.960 0.006 0.000 0.257 185 G HA3 -0.344 3.619 3.960 0.006 0.000 0.257 185 G C -0.120 174.798 174.900 0.030 0.000 0.983 185 G CA 0.896 46.014 45.100 0.030 0.000 0.676 185 G HN 0.613 nan 8.290 nan 0.000 0.528 186 Q N -0.774 119.033 119.800 0.011 0.000 2.451 186 Q HA 0.758 5.102 4.340 0.006 0.000 0.281 186 Q C 0.312 176.331 176.000 0.032 0.000 1.099 186 Q CA -0.483 55.318 55.803 -0.004 0.000 0.806 186 Q CB 2.037 30.689 28.738 -0.144 0.000 1.419 186 Q HN 0.668 nan 8.270 nan 0.000 0.427 187 A N 0.996 123.744 122.820 -0.120 0.000 2.292 187 A HA 0.236 4.559 4.320 0.006 0.000 0.265 187 A C 0.228 177.516 177.584 -0.492 0.000 1.133 187 A CA 0.007 51.700 52.037 -0.572 0.000 0.807 187 A CB 0.113 18.580 19.000 -0.888 0.000 1.102 187 A HN 0.749 nan 8.150 nan 0.000 0.502 188 N N -1.080 117.277 118.700 -0.572 0.000 2.365 188 N HA 0.086 4.830 4.740 0.006 0.000 0.257 188 N C 0.537 175.915 175.510 -0.219 0.000 1.287 188 N CA 0.346 53.275 53.050 -0.203 0.000 0.882 188 N CB 0.536 39.085 38.487 0.103 0.000 1.250 188 N HN 0.314 nan 8.380 nan 0.000 0.507 189 V N -0.074 119.318 119.914 -0.870 0.000 2.626 189 V HA 0.057 4.180 4.120 0.006 0.000 0.252 189 V C 0.362 176.301 176.094 -0.258 0.000 1.067 189 V CA 1.167 62.854 62.300 -1.021 0.000 1.081 189 V CB -0.205 30.705 31.823 -1.522 0.000 0.686 189 V HN 0.293 nan 8.190 nan 0.000 0.468 190 E N 0.189 120.283 120.200 -0.176 0.000 2.351 190 E HA 0.373 4.727 4.350 0.006 0.000 0.266 190 E C 1.084 177.734 176.600 0.083 0.000 1.031 190 E CA 0.595 56.978 56.400 -0.029 0.000 0.911 190 E CB 0.356 30.042 29.700 -0.023 0.000 0.986 190 E HN 0.573 nan 8.360 nan 0.000 0.446 191 G N 3.673 112.528 108.800 0.091 0.000 2.159 191 G HA2 -0.267 3.696 3.960 0.006 0.000 0.256 191 G HA3 -0.267 3.696 3.960 0.006 0.000 0.256 191 G C -0.140 174.842 174.900 0.137 0.000 0.977 191 G CA -0.284 44.869 45.100 0.088 0.000 0.652 191 G HN 0.654 nan 8.290 nan 0.000 0.531 192 W N 1.598 122.910 121.300 0.020 0.000 2.264 192 W HA 0.485 5.147 4.660 0.003 0.000 0.331 192 W C -0.485 176.088 176.519 0.091 0.000 1.364 192 W CA 0.650 58.049 57.345 0.091 0.000 1.253 192 W CB 0.567 30.140 29.460 0.188 0.000 1.215 192 W HN 0.153 nan 8.180 nan 0.000 0.561 193 E N 6.436 126.412 120.200 -0.373 0.000 2.265 193 E HA 0.286 4.640 4.350 0.006 0.000 0.262 193 E C -2.340 174.037 176.600 -0.371 0.000 0.889 193 E CA -1.951 54.319 56.400 -0.217 0.000 0.789 193 E CB 1.942 31.547 29.700 -0.159 0.000 1.221 193 E HN 0.124 nan 8.360 nan 0.000 0.414 194 P HA 0.032 nan 4.420 nan 0.000 0.269 194 P C -0.294 176.964 177.300 -0.070 0.000 1.209 194 P CA 0.121 63.216 63.100 -0.008 0.000 0.776 194 P CB 0.628 32.396 31.700 0.114 0.000 0.876 195 S N 0.903 116.567 115.700 -0.059 0.000 2.579 195 S HA 0.044 4.518 4.470 0.006 0.000 0.275 195 S C 1.364 175.968 174.600 0.007 0.000 1.345 195 S CA -0.154 58.020 58.200 -0.044 0.000 1.031 195 S CB 0.224 63.391 63.200 -0.055 0.000 0.892 195 S HN 0.372 nan 8.310 nan 0.000 0.529 196 S N 2.021 117.741 115.700 0.033 0.000 2.436 196 S HA -0.074 4.399 4.470 0.006 0.000 0.228 196 S C 1.530 176.177 174.600 0.078 0.000 1.014 196 S CA 0.830 59.060 58.200 0.051 0.000 0.950 196 S CB -0.182 63.053 63.200 0.058 0.000 0.784 196 S HN 0.859 nan 8.310 nan 0.000 0.504 197 N N -0.047 118.725 118.700 0.119 0.000 2.166 197 N HA 0.070 4.814 4.740 0.006 0.000 0.213 197 N C -0.560 175.094 175.510 0.240 0.000 1.222 197 N CA -0.094 53.071 53.050 0.191 0.000 0.900 197 N CB -0.174 38.465 38.487 0.254 0.000 1.055 197 N HN 0.091 nan 8.380 nan 0.000 0.515 198 N N 1.014 119.741 118.700 0.046 0.000 2.476 198 N HA 0.389 5.133 4.740 0.006 0.000 0.257 198 N C 0.340 175.793 175.510 -0.096 0.000 0.970 198 N CA -0.137 52.793 53.050 -0.200 0.000 0.938 198 N CB 1.873 39.966 38.487 -0.656 0.000 1.144 198 N HN 0.168 nan 8.380 nan 0.000 0.500 199 A N 3.588 126.383 122.820 -0.042 0.000 2.125 199 A HA -0.086 4.238 4.320 0.006 0.000 0.219 199 A C 1.283 178.840 177.584 -0.045 0.000 1.156 199 A CA 1.037 53.057 52.037 -0.028 0.000 0.671 199 A CB -0.059 18.933 19.000 -0.013 0.000 0.794 199 A HN 0.711 nan 8.150 nan 0.000 0.459 200 N N -0.492 118.166 118.700 -0.070 0.000 2.236 200 N HA 0.034 4.777 4.740 0.006 0.000 0.196 200 N C 0.261 175.803 175.510 0.053 0.000 1.114 200 N CA 1.009 54.041 53.050 -0.031 0.000 0.859 200 N CB 0.621 39.061 38.487 -0.079 0.000 0.982 200 N HN 0.661 nan 8.380 nan 0.000 0.493 201 T N -2.976 111.590 114.554 0.021 0.000 2.887 201 T HA 0.836 5.190 4.350 0.006 0.000 0.292 201 T C 0.147 174.914 174.700 0.112 0.000 1.087 201 T CA -0.810 61.341 62.100 0.084 0.000 1.009 201 T CB 2.677 71.483 68.868 -0.103 0.000 1.203 201 T HN 0.010 nan 8.240 nan 0.000 0.518 202 G N -0.179 108.624 108.800 0.005 0.000 2.682 202 G HA2 0.609 4.572 3.960 0.006 0.000 0.303 202 G HA3 0.609 4.572 3.960 0.006 0.000 0.303 202 G C -1.988 172.335 174.900 -0.963 0.000 1.341 202 G CA -0.828 43.939 45.100 -0.555 0.000 0.784 202 G HN 0.749 nan 8.290 nan 0.000 0.497 203 I N 1.177 121.018 120.570 -1.216 0.000 2.478 203 I HA 0.522 4.695 4.170 0.006 0.000 0.287 203 I C 0.750 176.452 176.117 -0.692 0.000 1.042 203 I CA -0.477 60.378 61.300 -0.742 0.000 1.067 203 I CB 0.916 38.685 38.000 -0.384 0.000 1.233 203 I HN 0.703 nan 8.210 nan 0.000 0.431 204 G N 3.101 111.740 108.800 -0.268 0.000 2.531 204 G HA2 0.481 4.445 3.960 0.006 0.000 0.313 204 G HA3 0.481 4.445 3.960 0.006 0.000 0.313 204 G C 0.858 175.796 174.900 0.064 0.000 1.238 204 G CA -0.185 45.001 45.100 0.143 0.000 0.994 204 G HN 0.708 nan 8.290 nan 0.000 0.493 205 G N -1.703 107.172 108.800 0.124 0.000 2.509 205 G HA2 0.150 4.114 3.960 0.006 0.000 0.218 205 G HA3 0.150 4.114 3.960 0.006 0.000 0.218 205 G C 0.454 175.259 174.900 -0.158 0.000 1.124 205 G CA 0.625 45.724 45.100 -0.001 0.000 0.776 205 G HN 0.570 nan 8.290 nan 0.000 0.547 206 H N -1.913 117.154 119.070 -0.005 0.000 2.731 206 H HA 0.660 5.215 4.556 -0.001 0.000 0.368 206 H C 0.400 175.723 175.328 -0.009 0.000 1.168 206 H CA 0.021 56.059 56.048 -0.017 0.000 1.181 206 H CB 1.897 31.642 29.762 -0.029 0.000 1.743 206 H HN 0.183 nan 8.280 nan 0.000 0.547 207 G N -0.819 108.037 108.800 0.094 0.000 2.730 207 G HA2 0.470 4.433 3.960 0.006 0.000 0.289 207 G HA3 0.470 4.433 3.960 0.006 0.000 0.289 207 G C -1.207 173.715 174.900 0.036 0.000 1.341 207 G CA -0.767 44.361 45.100 0.046 0.000 0.932 207 G HN 0.507 nan 8.290 nan 0.000 0.481 208 S N -1.075 114.632 115.700 0.012 0.000 2.707 208 S HA 0.520 4.993 4.470 0.006 0.000 0.312 208 S C -0.401 174.159 174.600 -0.067 0.000 1.116 208 S CA -0.619 57.571 58.200 -0.017 0.000 1.078 208 S CB -0.169 63.029 63.200 -0.004 0.000 0.997 208 S HN 0.736 nan 8.310 nan 0.000 0.477 209 c N 3.970 122.535 118.600 -0.058 0.000 2.365 209 c HA 0.966 5.539 4.570 0.006 0.000 0.349 209 c C 0.303 174.348 174.090 -0.075 0.000 1.191 209 c CA -0.700 55.588 56.329 -0.069 0.000 2.114 209 c CB -0.492 41.995 42.510 -0.038 0.000 2.367 209 c HN 1.096 nan 8.230 nan 0.000 0.530 210 c N 0.111 118.665 118.600 -0.077 0.000 3.068 210 c HA 0.514 5.088 4.570 0.006 0.000 0.344 210 c C -0.422 173.657 174.090 -0.018 0.000 1.223 210 c CA -0.730 55.564 56.329 -0.059 0.000 1.153 210 c CB -0.152 42.300 42.510 -0.095 0.000 1.396 210 c HN 0.846 nan 8.230 nan 0.000 0.485 211 S N 1.334 117.045 115.700 0.018 0.000 2.558 211 S HA 0.358 4.832 4.470 0.006 0.000 0.291 211 S C -0.190 174.509 174.600 0.165 0.000 1.306 211 S CA 0.433 58.704 58.200 0.118 0.000 1.056 211 S CB 0.242 63.456 63.200 0.023 0.000 0.836 211 S HN 0.896 nan 8.310 nan 0.000 0.504 212 E N 1.443 121.860 120.200 0.362 0.000 2.274 212 E HA 0.416 4.769 4.350 0.006 0.000 0.269 212 E C -1.449 175.498 176.600 0.578 0.000 0.891 212 E CA -0.691 55.923 56.400 0.357 0.000 0.784 212 E CB 0.937 30.728 29.700 0.152 0.000 1.225 212 E HN 0.450 nan 8.360 nan 0.000 0.412 213 M N 4.823 124.772 119.600 0.582 0.000 2.055 213 M HA 0.310 4.793 4.480 0.006 0.000 0.346 213 M C -1.521 175.073 176.300 0.490 0.000 1.074 213 M CA -0.440 55.240 55.300 0.634 0.000 1.009 213 M CB 0.893 33.895 32.600 0.669 0.000 1.423 213 M HN 0.271 nan 8.290 nan 0.000 0.410 214 D N 6.362 127.004 120.400 0.403 0.000 2.483 214 D HA 0.169 4.813 4.640 0.006 0.000 0.220 214 D C 1.246 177.758 176.300 0.354 0.000 1.173 214 D CA 0.192 54.395 54.000 0.339 0.000 0.964 214 D CB 0.376 41.327 40.800 0.250 0.000 1.046 214 D HN 0.707 nan 8.370 nan 0.000 0.517 215 I N 0.232 121.044 120.570 0.403 0.000 2.226 215 I HA -0.106 4.068 4.170 0.006 0.000 0.245 215 I C 0.988 177.445 176.117 0.568 0.000 1.100 215 I CA 0.960 62.530 61.300 0.450 0.000 1.374 215 I CB 0.295 38.554 38.000 0.431 0.000 1.057 215 I HN 0.334 nan 8.210 nan 0.000 0.413 216 W N 1.986 123.444 121.300 0.264 0.000 2.968 216 W HA 0.400 5.063 4.660 0.004 0.000 0.337 216 W C -1.389 175.305 176.519 0.292 0.000 1.060 216 W CA -0.487 57.048 57.345 0.318 0.000 1.240 216 W CB 1.663 31.403 29.460 0.467 0.000 1.370 216 W HN -0.091 nan 8.180 nan 0.000 0.459 217 E N 4.045 124.169 120.200 -0.126 0.000 2.283 217 E HA 0.648 5.002 4.350 0.006 0.000 0.258 217 E C -0.712 175.626 176.600 -0.437 0.000 0.893 217 E CA -0.270 56.089 56.400 -0.070 0.000 0.798 217 E CB 1.934 31.744 29.700 0.182 0.000 1.242 217 E HN 0.455 nan 8.360 nan 0.000 0.414 218 A N 3.213 125.775 122.820 -0.431 0.000 2.540 218 A HA 0.662 4.986 4.320 0.006 0.000 0.291 218 A C -1.510 175.961 177.584 -0.188 0.000 1.083 218 A CA -0.912 50.848 52.037 -0.462 0.000 0.650 218 A CB 1.361 19.820 19.000 -0.902 0.000 1.292 218 A HN 0.645 nan 8.150 nan 0.000 0.435 219 N N -1.664 116.957 118.700 -0.131 0.000 3.387 219 N HA 0.459 5.203 4.740 0.006 0.000 0.322 219 N C 0.540 176.060 175.510 0.016 0.000 1.588 219 N CA 0.121 53.122 53.050 -0.081 0.000 0.778 219 N CB 0.352 38.718 38.487 -0.203 0.000 1.883 219 N HN 0.818 nan 8.380 nan 0.000 0.628 220 S N -1.287 114.365 115.700 -0.079 0.000 2.555 220 S HA 0.075 4.548 4.470 0.006 0.000 0.230 220 S C 1.006 175.472 174.600 -0.223 0.000 0.978 220 S CA 0.296 58.401 58.200 -0.157 0.000 0.934 220 S CB -0.501 62.594 63.200 -0.176 0.000 0.766 220 S HN 0.484 nan 8.310 nan 0.000 0.533 221 I N 0.487 120.976 120.570 -0.135 0.000 2.947 221 I HA 0.285 4.458 4.170 0.006 0.000 0.263 221 I C 0.609 176.701 176.117 -0.043 0.000 1.130 221 I CA 0.368 61.567 61.300 -0.168 0.000 1.448 221 I CB -0.964 36.903 38.000 -0.220 0.000 1.222 221 I HN 0.209 nan 8.210 nan 0.000 0.453 222 S N 0.405 116.072 115.700 -0.054 0.000 2.595 222 S HA 0.580 5.054 4.470 0.006 0.000 0.281 222 S C -0.829 173.563 174.600 -0.347 0.000 1.117 222 S CA -0.656 57.449 58.200 -0.159 0.000 0.873 222 S CB 2.908 65.926 63.200 -0.303 0.000 1.108 222 S HN 0.324 nan 8.310 nan 0.000 0.477 223 E N -0.091 119.782 120.200 -0.544 0.000 2.356 223 E HA 0.838 5.191 4.350 0.006 0.000 0.275 223 E C -1.219 175.159 176.600 -0.370 0.000 0.904 223 E CA -1.140 54.812 56.400 -0.745 0.000 0.757 223 E CB 1.670 30.563 29.700 -1.346 0.000 1.232 223 E HN 0.682 nan 8.360 nan 0.000 0.442 224 A N 1.922 124.578 122.820 -0.274 0.000 2.515 224 A HA 0.705 5.029 4.320 0.006 0.000 0.298 224 A C -1.872 175.769 177.584 0.094 0.000 1.059 224 A CA -0.887 51.154 52.037 0.007 0.000 0.698 224 A CB 1.548 20.610 19.000 0.104 0.000 1.289 224 A HN 0.645 nan 8.150 nan 0.000 0.404 225 L N 1.325 122.658 121.223 0.184 0.000 2.325 225 L HA 0.849 5.192 4.340 0.006 0.000 0.281 225 L C -0.803 176.160 176.870 0.155 0.000 1.004 225 L CA 0.377 55.332 54.840 0.191 0.000 0.823 225 L CB 1.802 43.945 42.059 0.140 0.000 1.236 225 L HN 0.609 nan 8.230 nan 0.000 0.415 226 T N 6.417 121.053 114.554 0.137 0.000 3.186 226 T HA 0.402 4.756 4.350 0.006 0.000 0.320 226 T C -2.959 171.694 174.700 -0.078 0.000 0.955 226 T CA -0.653 61.452 62.100 0.008 0.000 1.030 226 T CB 1.632 70.513 68.868 0.022 0.000 1.013 226 T HN 0.451 nan 8.240 nan 0.000 0.454 227 P HA 0.282 nan 4.420 nan 0.000 0.280 227 P C -1.019 175.962 177.300 -0.533 0.000 1.244 227 P CA -0.418 62.308 63.100 -0.623 0.000 0.784 227 P CB 0.799 31.957 31.700 -0.902 0.000 0.913 228 H N 3.216 122.132 119.070 -0.257 0.000 2.887 228 H HA 0.340 4.898 4.556 0.003 0.000 0.300 228 H C -2.345 173.141 175.328 0.264 0.000 1.038 228 H CA -1.748 54.349 56.048 0.083 0.000 1.352 228 H CB 1.498 31.324 29.762 0.106 0.000 1.473 228 H HN 0.274 nan 8.280 nan 0.000 0.503 229 P HA 0.181 nan 4.420 nan 0.000 0.276 229 P C -0.480 176.913 177.300 0.155 0.000 1.244 229 P CA -0.298 62.976 63.100 0.290 0.000 0.801 229 P CB 1.045 32.762 31.700 0.029 0.000 1.006 230 c N 0.467 119.131 118.600 0.108 0.000 2.783 230 c HA 0.291 4.864 4.570 0.006 0.000 0.312 230 c C 1.778 175.879 174.090 0.018 0.000 1.182 230 c CA -0.070 56.289 56.329 0.050 0.000 1.432 230 c CB 1.314 43.850 42.510 0.042 0.000 1.933 230 c HN 0.706 nan 8.230 nan 0.000 0.473 231 T N -1.620 112.936 114.554 0.003 0.000 3.007 231 T HA -0.032 4.321 4.350 0.006 0.000 0.270 231 T C 0.619 175.315 174.700 -0.007 0.000 1.107 231 T CA 1.178 63.274 62.100 -0.007 0.000 1.118 231 T CB -0.290 68.572 68.868 -0.010 0.000 0.889 231 T HN 0.668 nan 8.240 nan 0.000 0.506 232 T N 1.886 116.437 114.554 -0.005 0.000 2.788 232 T HA 0.473 4.826 4.350 0.006 0.000 0.296 232 T C 1.263 175.956 174.700 -0.012 0.000 1.009 232 T CA -0.602 61.493 62.100 -0.008 0.000 0.949 232 T CB 1.742 70.608 68.868 -0.004 0.000 0.946 232 T HN -0.043 nan 8.240 nan 0.000 0.453 233 V N 3.140 123.041 119.914 -0.022 0.000 2.255 233 V HA -0.019 4.104 4.120 0.006 0.000 0.247 233 V C 1.897 177.965 176.094 -0.042 0.000 1.051 233 V CA 2.022 64.300 62.300 -0.037 0.000 1.018 233 V CB -0.882 30.907 31.823 -0.056 0.000 0.641 233 V HN 0.899 nan 8.190 nan 0.000 0.445 234 G N -1.468 107.309 108.800 -0.038 0.000 2.532 234 G HA2 0.310 4.273 3.960 0.006 0.000 0.291 234 G HA3 0.310 4.273 3.960 0.006 0.000 0.291 234 G C -0.390 174.492 174.900 -0.031 0.000 1.349 234 G CA -0.314 44.762 45.100 -0.040 0.000 1.038 234 G HN 0.185 nan 8.290 nan 0.000 0.518 235 Q N 0.257 120.039 119.800 -0.030 0.000 2.286 235 Q HA 0.077 4.420 4.340 0.006 0.000 0.290 235 Q C -0.488 175.522 176.000 0.016 0.000 1.049 235 Q CA 0.818 56.609 55.803 -0.020 0.000 0.923 235 Q CB 0.482 29.216 28.738 -0.006 0.000 1.183 235 Q HN 0.643 nan 8.270 nan 0.000 0.383 236 E N 4.327 124.531 120.200 0.006 0.000 2.335 236 E HA 0.306 4.659 4.350 0.006 0.000 0.280 236 E C -1.222 175.385 176.600 0.011 0.000 0.918 236 E CA -0.563 55.851 56.400 0.024 0.000 0.765 236 E CB 1.389 31.099 29.700 0.017 0.000 1.218 236 E HN 0.735 nan 8.360 nan 0.000 0.425 237 I N 3.735 124.317 120.570 0.019 0.000 2.779 237 I HA 0.276 4.449 4.170 0.006 0.000 0.285 237 I C -0.174 175.963 176.117 0.034 0.000 1.134 237 I CA -0.196 61.118 61.300 0.023 0.000 1.398 237 I CB 0.257 38.267 38.000 0.016 0.000 1.404 237 I HN 0.775 nan 8.210 nan 0.000 0.587 238 c N 4.313 122.934 118.600 0.035 0.000 2.971 238 c HA 0.716 5.290 4.570 0.006 0.000 0.310 238 c C -0.565 173.492 174.090 -0.056 0.000 1.285 238 c CA -0.809 55.517 56.329 -0.006 0.000 1.593 238 c CB 1.220 43.715 42.510 -0.024 0.000 2.076 238 c HN 0.891 nan 8.230 nan 0.000 0.472 239 E N 0.571 120.696 120.200 -0.124 0.000 2.234 239 E HA 0.513 4.867 4.350 0.006 0.000 0.266 239 E C 0.888 177.373 176.600 -0.191 0.000 0.877 239 E CA 0.432 56.666 56.400 -0.276 0.000 0.758 239 E CB 1.618 31.134 29.700 -0.307 0.000 1.170 239 E HN 1.680 nan 8.360 nan 0.000 0.415 240 G N 4.804 113.482 108.800 -0.204 0.000 2.684 240 G HA2 -0.455 3.508 3.960 0.006 0.000 0.332 240 G HA3 -0.455 3.508 3.960 0.006 0.000 0.332 240 G C 0.637 175.480 174.900 -0.095 0.000 1.306 240 G CA 0.905 45.926 45.100 -0.132 0.000 1.002 240 G HN 0.744 nan 8.290 nan 0.000 0.545 241 D N 0.934 121.289 120.400 -0.075 0.000 2.221 241 D HA 0.079 4.722 4.640 0.006 0.000 0.204 241 D C 2.454 178.722 176.300 -0.053 0.000 0.982 241 D CA 1.893 55.859 54.000 -0.057 0.000 0.857 241 D CB -0.805 39.968 40.800 -0.044 0.000 0.934 241 D HN 0.693 nan 8.370 nan 0.000 0.475 242 G N -0.143 108.622 108.800 -0.059 0.000 2.470 242 G HA2 -0.264 3.699 3.960 0.006 0.000 0.220 242 G HA3 -0.264 3.699 3.960 0.006 0.000 0.220 242 G C 1.528 176.400 174.900 -0.046 0.000 1.121 242 G CA 0.682 45.753 45.100 -0.048 0.000 0.766 242 G HN 0.351 nan 8.290 nan 0.000 0.553 243 c N 0.531 119.097 118.600 -0.057 0.000 2.481 243 c HA 0.337 4.911 4.570 0.006 0.000 0.275 243 c C 2.087 176.145 174.090 -0.054 0.000 1.419 243 c CA -0.533 55.763 56.329 -0.055 0.000 1.773 243 c CB -1.037 41.434 42.510 -0.064 0.000 1.862 243 c HN 0.449 nan 8.230 nan 0.000 0.530 254 G N 0.872 109.663 108.800 -0.015 0.000 2.408 254 G HA2 0.137 4.100 3.960 0.006 0.000 0.217 254 G HA3 0.137 4.100 3.960 0.006 0.000 0.217 254 G C 1.547 176.441 174.900 -0.009 0.000 1.150 254 G CA 2.666 47.758 45.100 -0.014 0.000 0.776 254 G HN 0.998 nan 8.290 nan 0.000 0.542 255 T N -4.672 109.877 114.554 -0.008 0.000 2.969 255 T HA 0.298 4.651 4.350 0.006 0.000 0.258 255 T C 0.585 175.287 174.700 0.004 0.000 0.962 255 T CA -0.176 61.921 62.100 -0.004 0.000 0.903 255 T CB 0.130 68.995 68.868 -0.006 0.000 1.177 255 T HN 0.113 nan 8.240 nan 0.000 0.511 256 c N 2.186 120.790 118.600 0.007 0.000 2.562 256 c HA 0.774 5.347 4.570 0.006 0.000 0.332 256 c C -0.627 173.492 174.090 0.047 0.000 1.201 256 c CA -0.830 55.516 56.329 0.028 0.000 1.803 256 c CB 1.439 43.958 42.510 0.015 0.000 2.328 256 c HN 0.622 nan 8.230 nan 0.000 0.500 257 D N 1.771 122.230 120.400 0.099 0.000 2.443 257 D HA 0.296 4.940 4.640 0.006 0.000 0.221 257 D C -1.263 175.179 176.300 0.237 0.000 1.097 257 D CA -1.776 52.311 54.000 0.144 0.000 0.865 257 D CB 1.025 41.923 40.800 0.164 0.000 1.034 257 D HN 0.260 nan 8.370 nan 0.000 0.511 258 P HA -0.023 nan 4.420 nan 0.000 0.233 258 P C 0.125 177.528 177.300 0.172 0.000 1.167 258 P CA 0.518 63.663 63.100 0.074 0.000 0.770 258 P CB 0.792 32.480 31.700 -0.020 0.000 0.837 259 D N -0.005 120.512 120.400 0.195 0.000 2.269 259 D HA 0.125 4.769 4.640 0.006 0.000 0.220 259 D C 1.394 177.728 176.300 0.057 0.000 0.962 259 D CA 1.285 55.366 54.000 0.136 0.000 0.884 259 D CB -0.455 40.397 40.800 0.087 0.000 1.023 259 D HN 0.167 nan 8.370 nan 0.000 0.484 260 G N 0.283 109.051 108.800 -0.054 0.000 2.829 260 G HA2 -0.251 3.712 3.960 0.006 0.000 0.628 260 G HA3 -0.251 3.712 3.960 0.006 0.000 0.628 260 G C -0.122 174.553 174.900 -0.376 0.000 1.412 260 G CA -0.331 44.526 45.100 -0.405 0.000 0.864 260 G HN 0.487 nan 8.290 nan 0.000 0.544 261 c N 2.680 120.855 118.600 -0.708 0.000 2.116 261 c HA 0.558 5.132 4.570 0.006 0.000 0.367 261 c C 0.601 174.527 174.090 -0.274 0.000 1.039 261 c CA -0.470 55.394 56.329 -0.776 0.000 1.465 261 c CB -2.008 39.586 42.510 -1.527 0.000 1.783 261 c HN 0.812 nan 8.230 nan 0.000 0.470 262 D N 3.349 123.698 120.400 -0.084 0.000 2.302 262 D HA 0.110 4.753 4.640 0.006 0.000 0.248 262 D C -0.555 175.903 176.300 0.264 0.000 1.094 262 D CA -0.249 53.807 54.000 0.093 0.000 0.897 262 D CB 1.021 41.894 40.800 0.122 0.000 1.200 262 D HN 0.716 nan 8.370 nan 0.000 0.429 263 W N 3.303 124.636 121.300 0.055 0.000 2.463 263 W HA 0.257 4.919 4.660 0.004 0.000 0.316 263 W C -1.501 175.040 176.519 0.038 0.000 1.004 263 W CA -0.815 56.537 57.345 0.011 0.000 1.309 263 W CB 0.913 30.271 29.460 -0.171 0.000 1.288 263 W HN 0.380 nan 8.180 nan 0.000 0.423 264 N N 7.388 126.199 118.700 0.185 0.000 2.483 264 N HA 0.310 5.053 4.740 0.006 0.000 0.267 264 N C -2.015 173.584 175.510 0.150 0.000 0.998 264 N CA -1.955 51.202 53.050 0.178 0.000 0.918 264 N CB 2.490 41.045 38.487 0.112 0.000 1.215 264 N HN 0.022 nan 8.380 nan 0.000 0.500 265 P HA -0.141 nan 4.420 nan 0.000 0.216 265 P C 0.848 178.261 177.300 0.188 0.000 1.150 265 P CA 1.103 64.341 63.100 0.229 0.000 0.843 265 P CB 0.069 31.946 31.700 0.295 0.000 0.787 266 Y N 0.325 120.688 120.300 0.104 0.000 2.163 266 Y HA -0.123 4.430 4.550 0.005 0.000 0.288 266 Y C 2.603 178.531 175.900 0.047 0.000 1.136 266 Y CA 1.436 59.590 58.100 0.089 0.000 1.147 266 Y CB -0.507 37.996 38.460 0.071 0.000 0.987 266 Y HN -0.277 nan 8.280 nan 0.000 0.509 267 R N 0.060 120.738 120.500 0.297 0.000 2.120 267 R HA -0.124 4.220 4.340 0.006 0.000 0.234 267 R C 1.748 178.132 176.300 0.141 0.000 1.123 267 R CA 1.503 57.712 56.100 0.181 0.000 0.975 267 R CB -0.383 29.985 30.300 0.113 0.000 0.866 267 R HN 0.423 nan 8.270 nan 0.000 0.446 268 L N -0.987 120.284 121.223 0.081 0.000 2.599 268 L HA 0.148 4.492 4.340 0.006 0.000 0.230 268 L C 1.315 178.200 176.870 0.024 0.000 1.141 268 L CA 0.685 55.544 54.840 0.031 0.000 0.877 268 L CB 0.447 42.381 42.059 -0.207 0.000 1.009 268 L HN 0.617 nan 8.230 nan 0.000 0.447 269 G N -0.520 108.284 108.800 0.006 0.000 2.380 269 G HA2 -0.243 3.721 3.960 0.006 0.000 0.197 269 G HA3 -0.243 3.721 3.960 0.006 0.000 0.197 269 G C 0.278 175.132 174.900 -0.077 0.000 1.001 269 G CA -0.419 44.660 45.100 -0.034 0.000 0.668 269 G HN 0.245 nan 8.290 nan 0.000 0.483 270 N N 2.173 120.848 118.700 -0.042 0.000 2.719 270 N HA 0.315 5.059 4.740 0.006 0.000 0.243 270 N C 1.571 177.052 175.510 -0.048 0.000 1.104 270 N CA 0.787 53.830 53.050 -0.012 0.000 0.981 270 N CB 0.731 39.251 38.487 0.056 0.000 1.290 270 N HN 0.431 nan 8.380 nan 0.000 0.513 271 T N -1.572 112.846 114.554 -0.227 0.000 3.148 271 T HA 0.085 4.439 4.350 0.006 0.000 0.253 271 T C 0.992 175.737 174.700 0.075 0.000 1.134 271 T CA 0.196 62.051 62.100 -0.409 0.000 1.051 271 T CB 0.060 68.530 68.868 -0.662 0.000 0.959 271 T HN 0.153 nan 8.240 nan 0.000 0.525 272 S N -0.277 115.494 115.700 0.118 0.000 2.559 272 S HA 0.329 4.802 4.470 0.006 0.000 0.226 272 S C 0.704 175.493 174.600 0.314 0.000 1.000 272 S CA -0.688 57.586 58.200 0.123 0.000 0.948 272 S CB -0.229 62.955 63.200 -0.026 0.000 0.870 272 S HN 0.516 nan 8.310 nan 0.000 0.497 273 F N 1.533 121.604 119.950 0.202 0.000 2.187 273 F HA 0.277 4.807 4.527 0.005 0.000 0.295 273 F C 0.288 176.196 175.800 0.180 0.000 1.091 273 F CA 0.377 58.452 58.000 0.124 0.000 1.308 273 F CB 0.165 39.205 39.000 0.066 0.000 1.030 273 F HN 0.207 nan 8.300 nan 0.000 0.487 274 Y N 0.659 120.931 120.300 -0.046 0.000 2.329 274 Y HA 0.576 5.130 4.550 0.007 0.000 0.328 274 Y C -0.334 175.201 175.900 -0.609 0.000 0.992 274 Y CA -0.428 57.465 58.100 -0.345 0.000 1.151 274 Y CB 1.089 39.427 38.460 -0.202 0.000 1.150 274 Y HN 0.189 nan 8.280 nan 0.000 0.450 275 G N 5.443 113.430 108.800 -1.355 0.000 2.451 275 G HA2 0.297 4.261 3.960 0.006 0.000 0.292 275 G HA3 0.297 4.261 3.960 0.006 0.000 0.292 275 G C -3.505 170.637 174.900 -1.262 0.000 1.427 275 G CA -1.325 42.584 45.100 -1.985 0.000 0.792 275 G HN 0.304 nan 8.290 nan 0.000 0.498 276 P HA 0.471 nan 4.420 nan 0.000 0.276 276 P C 0.571 177.915 177.300 0.072 0.000 1.253 276 P CA 1.325 64.283 63.100 -0.236 0.000 0.766 276 P CB 1.042 32.644 31.700 -0.163 0.000 0.845 277 G N 3.029 111.863 108.800 0.056 0.000 2.541 277 G HA2 -0.132 3.831 3.960 0.006 0.000 0.686 277 G HA3 -0.132 3.831 3.960 0.006 0.000 0.686 277 G C 0.608 175.583 174.900 0.126 0.000 1.286 277 G CA -0.029 45.135 45.100 0.107 0.000 0.894 277 G HN 0.493 nan 8.290 nan 0.000 0.575 278 S N -1.300 114.431 115.700 0.052 0.000 2.607 278 S HA 0.154 4.628 4.470 0.006 0.000 0.224 278 S C 2.044 176.630 174.600 -0.023 0.000 0.969 278 S CA 1.420 59.631 58.200 0.019 0.000 0.927 278 S CB -0.038 63.164 63.200 0.003 0.000 0.772 278 S HN 2.154 nan 8.310 nan 0.000 0.533 279 S N -0.035 115.620 115.700 -0.076 0.000 2.671 279 S HA 0.378 4.851 4.470 0.006 0.000 0.220 279 S C -0.184 174.106 174.600 -0.516 0.000 0.951 279 S CA -0.747 57.285 58.200 -0.281 0.000 0.932 279 S CB -0.686 62.289 63.200 -0.375 0.000 0.777 279 S HN 0.388 nan 8.310 nan 0.000 0.508 280 F N 0.301 120.192 119.950 -0.097 0.000 2.561 280 F HA 0.465 4.995 4.527 0.006 0.000 0.321 280 F C 1.643 177.314 175.800 -0.215 0.000 1.065 280 F CA -1.044 56.869 58.000 -0.144 0.000 0.934 280 F CB 1.276 40.164 39.000 -0.187 0.000 1.215 280 F HN -0.145 nan 8.300 nan 0.000 0.471 281 T N 1.287 115.780 114.554 -0.102 0.000 2.720 281 T HA -0.037 4.317 4.350 0.006 0.000 0.268 281 T C 0.616 174.984 174.700 -0.553 0.000 1.037 281 T CA 1.202 63.084 62.100 -0.363 0.000 1.144 281 T CB -0.165 68.454 68.868 -0.416 0.000 0.864 281 T HN 0.194 nan 8.240 nan 0.000 0.444 282 L N 2.016 122.876 121.223 -0.606 0.000 2.298 282 L HA 0.379 4.722 4.340 0.006 0.000 0.284 282 L C -0.522 176.142 176.870 -0.343 0.000 1.013 282 L CA -0.863 53.677 54.840 -0.500 0.000 0.824 282 L CB 1.468 43.133 42.059 -0.657 0.000 1.221 282 L HN 0.006 nan 8.230 nan 0.000 0.418 283 D N 2.188 122.466 120.400 -0.204 0.000 2.352 283 D HA 0.024 4.668 4.640 0.006 0.000 0.245 283 D C 1.257 177.413 176.300 -0.241 0.000 1.224 283 D CA -0.142 53.761 54.000 -0.161 0.000 0.879 283 D CB 1.402 42.162 40.800 -0.066 0.000 1.057 283 D HN 0.630 nan 8.370 nan 0.000 0.491 284 T N -0.427 113.892 114.554 -0.392 0.000 3.163 284 T HA -0.122 4.231 4.350 0.006 0.000 0.260 284 T C 1.534 176.109 174.700 -0.209 0.000 1.156 284 T CA 0.965 62.832 62.100 -0.388 0.000 1.072 284 T CB -0.369 68.126 68.868 -0.623 0.000 0.937 284 T HN 0.377 nan 8.240 nan 0.000 0.528 285 T N -1.515 112.948 114.554 -0.151 0.000 3.113 285 T HA 0.265 4.619 4.350 0.006 0.000 0.256 285 T C 0.484 175.145 174.700 -0.064 0.000 1.131 285 T CA -0.182 61.862 62.100 -0.093 0.000 1.074 285 T CB -0.127 68.702 68.868 -0.065 0.000 0.944 285 T HN 0.401 nan 8.240 nan 0.000 0.516 286 K N 0.707 121.066 120.400 -0.068 0.000 2.395 286 K HA 0.477 4.800 4.320 0.006 0.000 0.247 286 K C -0.688 175.893 176.600 -0.031 0.000 0.973 286 K CA -1.006 55.258 56.287 -0.038 0.000 0.828 286 K CB 2.326 34.811 32.500 -0.025 0.000 1.272 286 K HN -0.003 nan 8.250 nan 0.000 0.439 287 K N 2.427 122.820 120.400 -0.012 0.000 2.414 287 K HA 0.145 4.468 4.320 0.006 0.000 0.272 287 K C -0.628 175.972 176.600 0.000 0.000 0.993 287 K CA -0.001 56.284 56.287 -0.004 0.000 0.964 287 K CB 0.248 32.751 32.500 0.004 0.000 0.925 287 K HN 0.551 nan 8.250 nan 0.000 0.487 288 L N -0.565 120.653 121.223 -0.008 0.000 2.415 288 L HA 0.565 4.909 4.340 0.006 0.000 0.256 288 L C -0.946 175.876 176.870 -0.079 0.000 1.010 288 L CA -1.032 53.809 54.840 0.003 0.000 0.826 288 L CB 2.216 44.306 42.059 0.050 0.000 1.405 288 L HN 0.377 nan 8.230 nan 0.000 0.410 289 T N 1.280 115.802 114.554 -0.052 0.000 2.795 289 T HA 0.634 4.987 4.350 0.006 0.000 0.282 289 T C -0.423 174.125 174.700 -0.254 0.000 0.980 289 T CA -0.400 61.595 62.100 -0.175 0.000 1.012 289 T CB 1.716 70.544 68.868 -0.067 0.000 0.936 289 T HN 0.434 nan 8.240 nan 0.000 0.457 290 V N 4.144 123.681 119.914 -0.630 0.000 2.444 290 V HA 0.487 4.610 4.120 0.006 0.000 0.294 290 V C -0.352 175.381 176.094 -0.602 0.000 1.022 290 V CA -0.751 61.131 62.300 -0.697 0.000 0.850 290 V CB 1.693 32.877 31.823 -1.066 0.000 0.992 290 V HN 0.703 nan 8.190 nan 0.000 0.426 291 V N 3.791 123.331 119.914 -0.623 0.000 2.495 291 V HA 0.623 4.746 4.120 0.006 0.000 0.298 291 V C 0.035 175.858 176.094 -0.452 0.000 1.031 291 V CA -0.296 61.657 62.300 -0.578 0.000 0.871 291 V CB 2.194 33.352 31.823 -1.108 0.000 0.988 291 V HN 0.916 nan 8.190 nan 0.000 0.432 292 T N 4.964 119.435 114.554 -0.138 0.000 2.840 292 T HA 0.510 4.864 4.350 0.006 0.000 0.287 292 T C -0.676 173.941 174.700 -0.138 0.000 0.991 292 T CA -0.595 61.418 62.100 -0.146 0.000 0.964 292 T CB 1.368 70.256 68.868 0.034 0.000 0.954 292 T HN 0.689 nan 8.240 nan 0.000 0.438 293 Q N 1.932 121.556 119.800 -0.294 0.000 2.316 293 Q HA 0.517 4.860 4.340 0.006 0.000 0.264 293 Q C -1.185 174.593 176.000 -0.371 0.000 0.987 293 Q CA -0.703 55.002 55.803 -0.162 0.000 0.852 293 Q CB 1.731 30.443 28.738 -0.044 0.000 1.287 293 Q HN 0.580 nan 8.270 nan 0.000 0.448 294 F N 1.974 121.964 119.950 0.067 0.000 2.319 294 F HA 0.164 4.695 4.527 0.006 0.000 0.356 294 F C 0.572 176.409 175.800 0.061 0.000 1.100 294 F CA -0.966 57.079 58.000 0.076 0.000 1.220 294 F CB 0.510 39.560 39.000 0.084 0.000 1.506 294 F HN 0.463 nan 8.300 nan 0.000 0.512 295 E N -1.145 119.136 120.200 0.134 0.000 2.404 295 E HA 0.056 4.410 4.350 0.006 0.000 0.261 295 E C 1.046 177.719 176.600 0.122 0.000 1.074 295 E CA 0.309 56.773 56.400 0.106 0.000 0.917 295 E CB 0.758 30.497 29.700 0.065 0.000 0.965 295 E HN 0.553 nan 8.360 nan 0.000 0.433 296 T N -0.803 113.807 114.554 0.093 0.000 2.897 296 T HA -0.242 4.112 4.350 0.006 0.000 0.271 296 T C 1.844 176.594 174.700 0.083 0.000 1.084 296 T CA 1.320 63.470 62.100 0.083 0.000 1.123 296 T CB -0.552 68.352 68.868 0.060 0.000 0.865 296 T HN 0.548 nan 8.240 nan 0.000 0.496 297 S N 0.892 116.642 115.700 0.084 0.000 2.447 297 S HA 0.287 4.761 4.470 0.006 0.000 0.233 297 S C 2.072 176.737 174.600 0.108 0.000 1.006 297 S CA 0.879 59.130 58.200 0.084 0.000 0.957 297 S CB -0.842 62.405 63.200 0.078 0.000 0.773 297 S HN 1.356 nan 8.310 nan 0.000 0.507 298 G N 0.330 109.210 108.800 0.135 0.000 2.201 298 G HA2 0.009 3.972 3.960 0.006 0.000 0.212 298 G HA3 0.009 3.972 3.960 0.006 0.000 0.212 298 G C 0.252 175.272 174.900 0.200 0.000 0.994 298 G CA -0.044 45.166 45.100 0.183 0.000 0.644 298 G HN 1.196 nan 8.290 nan 0.000 0.508 299 A N -0.125 122.779 122.820 0.141 0.000 2.313 299 A HA 0.794 5.117 4.320 0.006 0.000 0.261 299 A C 0.174 177.782 177.584 0.040 0.000 1.090 299 A CA 0.146 52.244 52.037 0.101 0.000 0.807 299 A CB 0.408 19.454 19.000 0.077 0.000 1.055 299 A HN 0.835 nan 8.150 nan 0.000 0.492 300 I N 1.420 121.960 120.570 -0.050 0.000 2.466 300 I HA 0.280 4.454 4.170 0.006 0.000 0.289 300 I C -0.606 175.356 176.117 -0.258 0.000 1.026 300 I CA -0.581 60.586 61.300 -0.221 0.000 1.078 300 I CB 1.858 39.699 38.000 -0.266 0.000 1.249 300 I HN 0.578 nan 8.210 nan 0.000 0.429 301 N N 4.720 123.258 118.700 -0.271 0.000 2.384 301 N HA 0.629 5.373 4.740 0.006 0.000 0.301 301 N C -0.936 174.419 175.510 -0.259 0.000 1.133 301 N CA -0.758 52.157 53.050 -0.224 0.000 0.853 301 N CB 2.542 40.965 38.487 -0.107 0.000 1.241 301 N HN 0.453 nan 8.380 nan 0.000 0.502 302 R N 1.064 121.421 120.500 -0.238 0.000 2.626 302 R HA 0.427 4.771 4.340 0.006 0.000 0.274 302 R C -1.912 174.299 176.300 -0.149 0.000 1.031 302 R CA -0.667 55.260 56.100 -0.288 0.000 0.898 302 R CB 0.537 30.613 30.300 -0.372 0.000 1.222 302 R HN 0.603 nan 8.270 nan 0.000 0.455 303 Y N 0.790 120.909 120.300 -0.301 0.000 2.597 303 Y HA 0.733 5.287 4.550 0.006 0.000 0.340 303 Y C -1.877 173.880 175.900 -0.239 0.000 1.097 303 Y CA -1.334 56.692 58.100 -0.122 0.000 1.037 303 Y CB 1.145 39.599 38.460 -0.011 0.000 1.305 303 Y HN 0.474 nan 8.280 nan 0.000 0.463 304 Y N 0.435 120.999 120.300 0.440 0.000 2.570 304 Y HA 0.797 5.351 4.550 0.006 0.000 0.345 304 Y C -0.968 175.166 175.900 0.390 0.000 1.014 304 Y CA -1.678 56.618 58.100 0.328 0.000 1.063 304 Y CB 2.285 40.982 38.460 0.395 0.000 1.272 304 Y HN 0.582 nan 8.280 nan 0.000 0.477 305 V N 1.696 121.855 119.914 0.407 0.000 2.623 305 V HA 0.511 4.634 4.120 0.006 0.000 0.304 305 V C -1.102 175.129 176.094 0.229 0.000 1.054 305 V CA -0.837 61.633 62.300 0.282 0.000 0.882 305 V CB 1.823 33.756 31.823 0.183 0.000 1.002 305 V HN 0.782 nan 8.190 nan 0.000 0.424 306 Q N 3.658 123.602 119.800 0.241 0.000 2.268 306 Q HA 0.412 4.755 4.340 0.006 0.000 0.266 306 Q C 0.212 176.296 176.000 0.139 0.000 1.006 306 Q CA -0.350 55.559 55.803 0.178 0.000 0.824 306 Q CB 1.438 30.290 28.738 0.190 0.000 1.306 306 Q HN 0.887 nan 8.270 nan 0.000 0.424 307 N N 2.683 121.433 118.700 0.083 0.000 2.735 307 N HA -0.276 4.467 4.740 0.006 0.000 0.248 307 N C 0.476 176.012 175.510 0.043 0.000 1.083 307 N CA 0.784 53.870 53.050 0.059 0.000 0.703 307 N CB -0.850 37.677 38.487 0.066 0.000 1.005 307 N HN 1.119 nan 8.380 nan 0.000 0.550 308 G N -1.871 106.950 108.800 0.035 0.000 2.184 308 G HA2 -0.300 3.663 3.960 0.006 0.000 0.264 308 G HA3 -0.300 3.663 3.960 0.006 0.000 0.264 308 G C 0.029 174.909 174.900 -0.034 0.000 0.975 308 G CA 0.433 45.537 45.100 0.007 0.000 0.642 308 G HN 0.486 nan 8.290 nan 0.000 0.536 309 V N 1.462 121.347 119.914 -0.050 0.000 2.427 309 V HA 0.633 4.756 4.120 0.006 0.000 0.286 309 V C 0.577 176.434 176.094 -0.395 0.000 1.034 309 V CA -0.101 62.061 62.300 -0.229 0.000 0.893 309 V CB 1.664 33.347 31.823 -0.233 0.000 0.982 309 V HN 0.256 nan 8.190 nan 0.000 0.452 310 T N 5.674 119.953 114.554 -0.458 0.000 2.837 310 T HA 0.694 5.048 4.350 0.006 0.000 0.285 310 T C -0.782 173.610 174.700 -0.513 0.000 0.984 310 T CA 0.039 61.949 62.100 -0.317 0.000 1.049 310 T CB 0.487 69.244 68.868 -0.185 0.000 0.947 310 T HN 0.350 nan 8.240 nan 0.000 0.472 311 F N 1.711 121.821 119.950 0.268 0.000 2.536 311 F HA 0.459 4.989 4.527 0.005 0.000 0.322 311 F C 0.287 176.315 175.800 0.379 0.000 1.144 311 F CA -1.243 56.947 58.000 0.318 0.000 0.924 311 F CB 1.852 41.124 39.000 0.454 0.000 1.181 311 F HN 0.337 nan 8.300 nan 0.000 0.438 312 Q N 1.507 121.534 119.800 0.378 0.000 2.443 312 Q HA 0.205 4.548 4.340 0.006 0.000 0.232 312 Q C -0.262 175.905 176.000 0.280 0.000 1.026 312 Q CA -0.376 55.592 55.803 0.275 0.000 0.924 312 Q CB 0.746 29.558 28.738 0.123 0.000 1.256 312 Q HN 0.583 nan 8.270 nan 0.000 0.519 313 Q N 3.311 123.209 119.800 0.162 0.000 2.283 313 Q HA 0.099 4.443 4.340 0.006 0.000 0.301 313 Q C -2.150 173.816 176.000 -0.056 0.000 1.063 313 Q CA -0.819 55.017 55.803 0.055 0.000 0.952 313 Q CB 0.443 29.038 28.738 -0.238 0.000 1.166 313 Q HN 0.391 nan 8.270 nan 0.000 0.381 314 P HA -0.085 nan 4.420 nan 0.000 0.269 314 P C -0.786 176.568 177.300 0.090 0.000 1.209 314 P CA 0.007 63.011 63.100 -0.160 0.000 0.776 314 P CB 0.552 32.000 31.700 -0.419 0.000 0.876 315 N N 0.491 119.245 118.700 0.090 0.000 2.479 315 N HA 0.319 5.063 4.740 0.006 0.000 0.257 315 N C 0.015 175.624 175.510 0.165 0.000 1.232 315 N CA 0.317 53.456 53.050 0.149 0.000 0.920 315 N CB 0.360 38.891 38.487 0.074 0.000 1.105 315 N HN 0.496 nan 8.380 nan 0.000 0.444 316 A N 1.104 124.050 122.820 0.211 0.000 2.515 316 A HA 0.523 4.847 4.320 0.006 0.000 0.298 316 A C -0.933 176.726 177.584 0.125 0.000 1.059 316 A CA -0.722 51.385 52.037 0.118 0.000 0.698 316 A CB 1.469 20.445 19.000 -0.039 0.000 1.289 316 A HN 0.625 nan 8.150 nan 0.000 0.404 317 E N 0.604 120.847 120.200 0.073 0.000 2.191 317 E HA 0.516 4.870 4.350 0.006 0.000 0.263 317 E C -1.838 174.805 176.600 0.071 0.000 0.881 317 E CA -0.629 55.807 56.400 0.061 0.000 0.757 317 E CB 2.315 32.024 29.700 0.016 0.000 1.147 317 E HN 0.376 nan 8.360 nan 0.000 0.414 318 L N 3.058 124.353 121.223 0.119 0.000 2.504 318 L HA 0.484 4.827 4.340 0.006 0.000 0.265 318 L C 0.352 177.223 176.870 0.003 0.000 0.975 318 L CA 0.471 55.311 54.840 -0.001 0.000 0.864 318 L CB 1.098 43.083 42.059 -0.123 0.000 1.212 318 L HN 0.746 nan 8.230 nan 0.000 0.416 319 G N 3.525 112.310 108.800 -0.024 0.000 2.591 319 G HA2 -0.387 3.576 3.960 0.006 0.000 0.298 319 G HA3 -0.387 3.576 3.960 0.006 0.000 0.298 319 G C 0.728 175.639 174.900 0.018 0.000 1.195 319 G CA 0.756 45.847 45.100 -0.015 0.000 0.989 319 G HN 1.441 nan 8.290 nan 0.000 0.551 320 S N -0.665 115.054 115.700 0.032 0.000 2.575 320 S HA 0.366 4.839 4.470 0.006 0.000 0.215 320 S C 0.669 175.308 174.600 0.065 0.000 0.966 320 S CA 0.911 59.133 58.200 0.037 0.000 0.911 320 S CB 0.119 63.338 63.200 0.032 0.000 0.780 320 S HN 1.149 nan 8.310 nan 0.000 0.514 321 Y N 2.326 122.622 120.300 -0.007 0.000 2.299 321 Y HA 0.581 5.136 4.550 0.007 0.000 0.326 321 Y C -0.148 175.779 175.900 0.046 0.000 1.164 321 Y CA -0.420 57.701 58.100 0.034 0.000 1.234 321 Y CB 1.194 39.687 38.460 0.056 0.000 1.219 321 Y HN 0.143 nan 8.280 nan 0.000 0.497 322 S N 3.932 119.055 115.700 -0.962 0.000 2.649 322 S HA 0.771 5.244 4.470 0.006 0.000 0.274 322 S C -0.677 173.459 174.600 -0.774 0.000 1.176 322 S CA 0.254 58.068 58.200 -0.643 0.000 0.988 322 S CB 0.506 63.551 63.200 -0.258 0.000 1.071 322 S HN 1.544 nan 8.310 nan 0.000 0.478 323 G N 3.471 112.002 108.800 -0.448 0.000 2.356 323 G HA2 0.184 4.148 3.960 0.006 0.000 0.288 323 G HA3 0.184 4.148 3.960 0.006 0.000 0.288 323 G C -0.846 174.213 174.900 0.264 0.000 1.302 323 G CA 0.004 45.037 45.100 -0.113 0.000 0.887 323 G HN 1.001 nan 8.290 nan 0.000 0.521 324 N N -0.883 117.942 118.700 0.208 0.000 2.194 324 N HA 0.201 4.944 4.740 0.006 0.000 0.231 324 N C 0.003 175.349 175.510 -0.274 0.000 1.247 324 N CA 0.239 53.343 53.050 0.091 0.000 0.884 324 N CB 1.241 39.735 38.487 0.012 0.000 1.146 324 N HN 0.690 nan 8.380 nan 0.000 0.516 325 E N 1.056 121.234 120.200 -0.036 0.000 2.175 325 E HA 0.208 4.562 4.350 0.006 0.000 0.278 325 E C -1.023 175.513 176.600 -0.106 0.000 0.969 325 E CA -0.807 55.514 56.400 -0.132 0.000 0.796 325 E CB 1.158 30.872 29.700 0.023 0.000 1.104 325 E HN 0.255 nan 8.360 nan 0.000 0.395 326 L N 6.044 127.098 121.223 -0.281 0.000 2.385 326 L HA 0.210 4.553 4.340 0.006 0.000 0.285 326 L C -0.920 175.986 176.870 0.059 0.000 1.125 326 L CA -0.184 54.592 54.840 -0.106 0.000 0.890 326 L CB -0.501 41.457 42.059 -0.167 0.000 1.251 326 L HN 0.573 nan 8.230 nan 0.000 0.445 327 N N 0.935 119.733 118.700 0.163 0.000 3.091 327 N HA 0.292 5.035 4.740 0.006 0.000 0.329 327 N C 0.220 175.839 175.510 0.183 0.000 1.430 327 N CA -0.804 52.350 53.050 0.174 0.000 0.755 327 N CB 0.391 38.991 38.487 0.188 0.000 1.626 327 N HN 0.156 nan 8.380 nan 0.000 0.614 328 D N -0.403 120.100 120.400 0.173 0.000 2.104 328 D HA -0.150 4.494 4.640 0.006 0.000 0.194 328 D C 0.507 176.876 176.300 0.116 0.000 0.994 328 D CA 1.463 55.558 54.000 0.158 0.000 0.830 328 D CB -0.220 40.661 40.800 0.136 0.000 0.959 328 D HN 0.538 nan 8.370 nan 0.000 0.452 329 D N -0.286 120.203 120.400 0.149 0.000 2.123 329 D HA -0.168 4.475 4.640 0.006 0.000 0.196 329 D C 1.913 178.237 176.300 0.040 0.000 0.992 329 D CA 0.623 54.718 54.000 0.159 0.000 0.833 329 D CB -0.488 40.490 40.800 0.297 0.000 0.954 329 D HN 0.311 nan 8.370 nan 0.000 0.455 330 Y N 1.242 121.400 120.300 -0.237 0.000 2.114 330 Y HA -0.243 4.310 4.550 0.005 0.000 0.284 330 Y C 2.362 178.026 175.900 -0.394 0.000 1.143 330 Y CA 1.152 58.816 58.100 -0.727 0.000 1.135 330 Y CB -0.632 37.341 38.460 -0.812 0.000 0.980 330 Y HN -0.002 nan 8.280 nan 0.000 0.499 331 c N -0.110 118.243 118.600 -0.412 0.000 2.425 331 c HA -0.172 4.401 4.570 0.006 0.000 0.277 331 c C 2.627 176.525 174.090 -0.321 0.000 1.280 331 c CA 1.760 57.809 56.329 -0.467 0.000 1.744 331 c CB -1.486 40.882 42.510 -0.237 0.000 1.989 331 c HN 0.660 nan 8.230 nan 0.000 0.491 332 T N 1.059 115.512 114.554 -0.168 0.000 2.812 332 T HA -0.045 4.308 4.350 0.006 0.000 0.264 332 T C 2.162 176.755 174.700 -0.178 0.000 1.042 332 T CA 1.508 63.549 62.100 -0.098 0.000 1.140 332 T CB -0.346 68.510 68.868 -0.020 0.000 0.870 332 T HN 0.634 nan 8.240 nan 0.000 0.445 333 A N 1.385 124.053 122.820 -0.252 0.000 1.930 333 A HA -0.112 4.211 4.320 0.006 0.000 0.217 333 A C 2.200 179.524 177.584 -0.433 0.000 1.175 333 A CA 1.808 53.685 52.037 -0.266 0.000 0.627 333 A CB -0.566 18.316 19.000 -0.197 0.000 0.815 333 A HN 0.605 nan 8.150 nan 0.000 0.443 334 E N 0.006 119.795 120.200 -0.684 0.000 2.051 334 E HA -0.228 4.125 4.350 0.006 0.000 0.192 334 E C 1.881 178.237 176.600 -0.406 0.000 0.991 334 E CA 1.404 57.335 56.400 -0.782 0.000 0.799 334 E CB -0.167 28.973 29.700 -0.934 0.000 0.748 334 E HN 0.736 nan 8.360 nan 0.000 0.449 335 E N 0.014 120.058 120.200 -0.261 0.000 2.110 335 E HA -0.187 4.166 4.350 0.006 0.000 0.193 335 E C 2.016 178.573 176.600 -0.072 0.000 0.988 335 E CA 0.812 57.152 56.400 -0.101 0.000 0.804 335 E CB -0.099 29.574 29.700 -0.044 0.000 0.745 335 E HN 0.348 nan 8.360 nan 0.000 0.458 336 A N 1.210 123.965 122.820 -0.110 0.000 1.898 336 A HA -0.185 4.138 4.320 0.006 0.000 0.216 336 A C 1.892 179.441 177.584 -0.058 0.000 1.181 336 A CA 1.389 53.384 52.037 -0.070 0.000 0.620 336 A CB -0.147 18.809 19.000 -0.073 0.000 0.819 336 A HN 0.029 nan 8.150 nan 0.000 0.442 337 E N -1.250 118.875 120.200 -0.125 0.000 2.140 337 E HA 0.101 4.455 4.350 0.006 0.000 0.191 337 E C 1.445 178.136 176.600 0.152 0.000 0.973 337 E CA 0.759 57.119 56.400 -0.067 0.000 0.829 337 E CB -0.186 29.384 29.700 -0.217 0.000 0.781 337 E HN 0.565 nan 8.360 nan 0.000 0.466 338 F N -0.462 119.446 119.950 -0.071 0.000 2.446 338 F HA 0.442 4.972 4.527 0.004 0.000 0.292 338 F C 1.265 177.043 175.800 -0.036 0.000 1.096 338 F CA 0.875 58.844 58.000 -0.051 0.000 1.438 338 F CB -0.203 38.759 39.000 -0.064 0.000 1.107 338 F HN 0.011 nan 8.300 nan 0.000 0.546 339 G N -0.886 108.002 108.800 0.146 0.000 2.515 339 G HA2 0.478 4.441 3.960 0.006 0.000 0.686 339 G HA3 0.478 4.441 3.960 0.006 0.000 0.686 339 G C -0.276 174.664 174.900 0.066 0.000 1.274 339 G CA -0.315 44.833 45.100 0.080 0.000 0.874 339 G HN 1.081 nan 8.290 nan 0.000 0.631 340 G N -1.652 107.177 108.800 0.048 0.000 2.629 340 G HA2 0.504 4.467 3.960 0.006 0.000 0.686 340 G HA3 0.504 4.467 3.960 0.006 0.000 0.686 340 G C 0.547 175.475 174.900 0.047 0.000 1.232 340 G CA 0.811 45.941 45.100 0.050 0.000 0.803 340 G HN 2.544 nan 8.290 nan 0.000 0.638 341 S N -1.332 114.399 115.700 0.053 0.000 2.820 341 S HA 0.422 4.896 4.470 0.006 0.000 0.265 341 S C 1.860 176.499 174.600 0.065 0.000 1.043 341 S CA 1.272 59.504 58.200 0.053 0.000 1.245 341 S CB 0.666 63.886 63.200 0.033 0.000 1.187 341 S HN 1.870 nan 8.310 nan 0.000 0.673 342 S N 1.504 117.252 115.700 0.079 0.000 2.353 342 S HA -0.116 4.357 4.470 0.006 0.000 0.222 342 S C 1.421 176.083 174.600 0.104 0.000 1.035 342 S CA 1.685 59.934 58.200 0.083 0.000 1.025 342 S CB -0.694 62.562 63.200 0.093 0.000 0.902 342 S HN 0.581 nan 8.310 nan 0.000 0.440 343 F N 2.618 122.562 119.950 -0.011 0.000 2.069 343 F HA -0.124 4.411 4.527 0.012 0.000 0.298 343 F C 2.716 178.512 175.800 -0.007 0.000 1.113 343 F CA 2.175 60.162 58.000 -0.023 0.000 1.214 343 F CB -0.876 38.089 39.000 -0.058 0.000 0.978 343 F HN 0.408 nan 8.300 nan 0.000 0.474 344 S N -0.658 115.071 115.700 0.049 0.000 2.387 344 S HA -0.171 4.302 4.470 0.006 0.000 0.226 344 S C 1.754 176.307 174.600 -0.077 0.000 1.026 344 S CA 1.187 59.358 58.200 -0.049 0.000 0.972 344 S CB -0.753 62.475 63.200 0.047 0.000 0.814 344 S HN 0.421 nan 8.310 nan 0.000 0.477 345 D N 1.912 122.291 120.400 -0.034 0.000 2.144 345 D HA -0.023 4.620 4.640 0.006 0.000 0.199 345 D C 1.312 177.578 176.300 -0.055 0.000 0.984 345 D CA 1.116 55.097 54.000 -0.030 0.000 0.834 345 D CB -0.214 40.583 40.800 -0.006 0.000 0.955 345 D HN 0.311 nan 8.370 nan 0.000 0.465 346 K N -0.597 119.752 120.400 -0.086 0.000 2.476 346 K HA 0.248 4.571 4.320 0.006 0.000 0.196 346 K C 1.037 177.556 176.600 -0.136 0.000 1.025 346 K CA 0.385 56.618 56.287 -0.089 0.000 1.138 346 K CB 0.322 32.786 32.500 -0.059 0.000 0.860 346 K HN 0.181 nan 8.250 nan 0.000 0.515 347 G N -1.177 107.521 108.800 -0.171 0.000 2.195 347 G HA2 -0.183 3.781 3.960 0.006 0.000 0.224 347 G HA3 -0.183 3.781 3.960 0.006 0.000 0.224 347 G C 0.679 175.424 174.900 -0.259 0.000 0.990 347 G CA -0.016 44.989 45.100 -0.160 0.000 0.639 347 G HN 0.679 nan 8.290 nan 0.000 0.514 348 G N -0.168 108.270 108.800 -0.602 0.000 2.578 348 G HA2 -0.199 3.765 3.960 0.006 0.000 0.275 348 G HA3 -0.199 3.765 3.960 0.006 0.000 0.275 348 G C 1.068 175.730 174.900 -0.397 0.000 1.271 348 G CA 0.453 44.993 45.100 -0.933 0.000 0.941 348 G HN 1.200 nan 8.290 nan 0.000 0.564 349 L N 0.333 121.581 121.223 0.043 0.000 2.275 349 L HA -0.046 4.297 4.340 0.006 0.000 0.215 349 L C 3.238 180.222 176.870 0.189 0.000 1.119 349 L CA 1.953 56.948 54.840 0.258 0.000 0.790 349 L CB -0.762 41.481 42.059 0.307 0.000 0.919 349 L HN 0.708 nan 8.230 nan 0.000 0.443 350 T N -1.302 113.306 114.554 0.090 0.000 2.777 350 T HA -0.223 4.130 4.350 0.006 0.000 0.266 350 T C 1.847 176.578 174.700 0.052 0.000 1.040 350 T CA 1.257 63.398 62.100 0.068 0.000 1.141 350 T CB -0.067 68.822 68.868 0.036 0.000 0.868 350 T HN 0.185 nan 8.240 nan 0.000 0.444 351 Q N 0.266 120.082 119.800 0.026 0.000 2.172 351 Q HA 0.062 4.406 4.340 0.006 0.000 0.200 351 Q C 1.727 177.768 176.000 0.068 0.000 0.964 351 Q CA 1.139 56.952 55.803 0.018 0.000 0.855 351 Q CB -0.622 28.102 28.738 -0.023 0.000 0.918 351 Q HN 0.503 nan 8.270 nan 0.000 0.444 352 F N 0.786 120.724 119.950 -0.019 0.000 2.259 352 F HA 0.017 4.546 4.527 0.002 0.000 0.298 352 F C 1.920 177.750 175.800 0.049 0.000 1.088 352 F CA 1.325 59.347 58.000 0.038 0.000 1.358 352 F CB -0.054 39.012 39.000 0.111 0.000 1.040 352 F HN 0.076 nan 8.300 nan 0.000 0.505 353 K N 0.508 120.947 120.400 0.065 0.000 2.280 353 K HA -0.178 4.146 4.320 0.006 0.000 0.202 353 K C 1.886 178.427 176.600 -0.097 0.000 1.047 353 K CA 1.233 57.518 56.287 -0.003 0.000 0.942 353 K CB -0.031 32.511 32.500 0.071 0.000 0.739 353 K HN 0.232 nan 8.250 nan 0.000 0.457 354 K N -0.207 120.133 120.400 -0.100 0.000 2.148 354 K HA -0.083 4.240 4.320 0.006 0.000 0.204 354 K C 2.068 178.565 176.600 -0.172 0.000 1.050 354 K CA 1.062 57.287 56.287 -0.103 0.000 0.942 354 K CB -0.027 32.430 32.500 -0.071 0.000 0.724 354 K HN 0.179 nan 8.250 nan 0.000 0.446 355 A N 1.402 124.043 122.820 -0.298 0.000 1.872 355 A HA -0.133 4.191 4.320 0.006 0.000 0.214 355 A C 2.306 179.661 177.584 -0.381 0.000 1.187 355 A CA 2.009 53.821 52.037 -0.375 0.000 0.614 355 A CB -1.019 17.619 19.000 -0.603 0.000 0.826 355 A HN 0.431 nan 8.150 nan 0.000 0.442 356 T N -2.946 111.332 114.554 -0.459 0.000 2.962 356 T HA -0.035 4.318 4.350 0.006 0.000 0.270 356 T C 1.787 176.360 174.700 -0.212 0.000 1.088 356 T CA 1.611 63.489 62.100 -0.369 0.000 1.127 356 T CB -0.315 68.362 68.868 -0.318 0.000 0.883 356 T HN 0.224 nan 8.240 nan 0.000 0.493 357 S N 0.830 116.437 115.700 -0.154 0.000 2.461 357 S HA 0.325 4.798 4.470 0.006 0.000 0.228 357 S C 1.400 175.950 174.600 -0.083 0.000 1.005 357 S CA 0.334 58.483 58.200 -0.085 0.000 0.942 357 S CB -0.282 62.883 63.200 -0.059 0.000 0.776 357 S HN 0.849 nan 8.310 nan 0.000 0.514 358 G N 0.163 108.895 108.800 -0.114 0.000 2.671 358 G HA2 0.589 4.552 3.960 0.006 0.000 0.275 358 G HA3 0.589 4.552 3.960 0.006 0.000 0.275 358 G C -0.108 174.730 174.900 -0.104 0.000 1.368 358 G CA -0.450 44.594 45.100 -0.094 0.000 1.044 358 G HN 0.340 nan 8.290 nan 0.000 0.543 359 G N -0.943 107.806 108.800 -0.084 0.000 2.395 359 G HA2 0.525 4.489 3.960 0.006 0.000 0.283 359 G HA3 0.525 4.489 3.960 0.006 0.000 0.283 359 G C -0.479 174.371 174.900 -0.084 0.000 1.178 359 G CA -0.438 44.616 45.100 -0.078 0.000 0.837 359 G HN 0.416 nan 8.290 nan 0.000 0.518 360 M N 1.226 120.785 119.600 -0.068 0.000 2.518 360 M HA 0.336 4.819 4.480 0.006 0.000 0.300 360 M C -0.770 175.610 176.300 0.134 0.000 1.175 360 M CA -0.875 54.413 55.300 -0.019 0.000 0.890 360 M CB 2.838 35.386 32.600 -0.087 0.000 1.710 360 M HN 0.177 nan 8.290 nan 0.000 0.453 361 V N 2.650 122.595 119.914 0.051 0.000 2.481 361 V HA 0.332 4.455 4.120 0.006 0.000 0.286 361 V C -0.460 175.511 176.094 -0.205 0.000 1.042 361 V CA -0.837 61.438 62.300 -0.041 0.000 0.928 361 V CB 1.584 33.208 31.823 -0.333 0.000 0.986 361 V HN 0.644 nan 8.190 nan 0.000 0.462 362 L N 6.783 127.782 121.223 -0.373 0.000 2.360 362 L HA 0.481 4.825 4.340 0.006 0.000 0.276 362 L C -0.303 176.150 176.870 -0.695 0.000 1.121 362 L CA 0.705 54.932 54.840 -1.021 0.000 0.845 362 L CB 0.981 42.460 42.059 -0.967 0.000 1.143 362 L HN 0.455 nan 8.230 nan 0.000 0.452 363 V N 6.436 125.806 119.914 -0.907 0.000 2.604 363 V HA 0.564 4.687 4.120 0.006 0.000 0.305 363 V C -0.062 175.578 176.094 -0.756 0.000 1.043 363 V CA -0.602 61.243 62.300 -0.759 0.000 0.888 363 V CB 1.758 32.906 31.823 -1.126 0.000 0.995 363 V HN 0.800 nan 8.190 nan 0.000 0.429 364 M N 4.047 123.343 119.600 -0.507 0.000 2.263 364 M HA 0.669 5.152 4.480 0.006 0.000 0.295 364 M C -0.540 175.701 176.300 -0.098 0.000 1.028 364 M CA -0.165 54.926 55.300 -0.349 0.000 0.921 364 M CB 2.395 34.757 32.600 -0.397 0.000 1.601 364 M HN 0.881 nan 8.290 nan 0.000 0.440 365 S N 2.673 118.477 115.700 0.174 0.000 2.671 365 S HA 0.907 5.380 4.470 0.006 0.000 0.277 365 S C -1.800 173.045 174.600 0.410 0.000 1.165 365 S CA -0.922 57.407 58.200 0.216 0.000 0.822 365 S CB 2.333 65.656 63.200 0.205 0.000 1.150 365 S HN 0.651 nan 8.310 nan 0.000 0.479 366 L N 2.003 123.460 121.223 0.390 0.000 2.476 366 L HA 0.842 5.186 4.340 0.006 0.000 0.269 366 L C -1.718 175.496 176.870 0.573 0.000 0.965 366 L CA -0.136 54.947 54.840 0.404 0.000 0.845 366 L CB 1.616 43.846 42.059 0.285 0.000 1.259 366 L HN 0.981 nan 8.230 nan 0.000 0.403 367 W N 3.205 124.655 121.300 0.250 0.000 3.137 367 W HA 0.635 5.301 4.660 0.010 0.000 0.324 367 W C -1.654 175.028 176.519 0.271 0.000 1.253 367 W CA -0.852 56.694 57.345 0.335 0.000 1.183 367 W CB 0.853 30.507 29.460 0.323 0.000 1.424 367 W HN 0.646 nan 8.180 nan 0.000 0.566 368 D N 0.082 120.790 120.400 0.513 0.000 2.299 368 D HA 0.335 4.978 4.640 0.006 0.000 0.243 368 D C -1.250 175.304 176.300 0.423 0.000 0.982 368 D CA -0.507 53.627 54.000 0.223 0.000 0.924 368 D CB 1.951 42.961 40.800 0.351 0.000 1.238 368 D HN 0.171 nan 8.370 nan 0.000 0.484 369 D N 0.029 120.548 120.400 0.198 0.000 2.427 369 D HA 0.143 4.786 4.640 0.006 0.000 0.226 369 D C -0.302 176.171 176.300 0.288 0.000 1.076 369 D CA -0.555 53.691 54.000 0.410 0.000 0.849 369 D CB 0.167 41.149 40.800 0.303 0.000 1.052 369 D HN 0.275 nan 8.370 nan 0.000 0.515 370 Y N 2.437 122.916 120.300 0.299 0.000 2.561 370 Y HA -0.047 4.506 4.550 0.006 0.000 0.291 370 Y C 1.299 177.336 175.900 0.229 0.000 1.141 370 Y CA 0.569 58.798 58.100 0.215 0.000 1.303 370 Y CB -0.214 38.355 38.460 0.182 0.000 1.015 370 Y HN 0.565 nan 8.280 nan 0.000 0.547 371 Y N -0.646 119.816 120.300 0.270 0.000 2.301 371 Y HA 0.317 4.873 4.550 0.010 0.000 0.295 371 Y C 1.833 177.829 175.900 0.159 0.000 1.126 371 Y CA 0.919 59.132 58.100 0.189 0.000 1.154 371 Y CB -0.041 38.517 38.460 0.163 0.000 1.075 371 Y HN -0.137 nan 8.280 nan 0.000 0.534 372 A N -0.430 122.447 122.820 0.095 0.000 2.624 372 A HA 0.261 4.585 4.320 0.006 0.000 0.287 372 A C 0.345 177.914 177.584 -0.026 0.000 1.087 372 A CA 0.160 52.171 52.037 -0.044 0.000 0.964 372 A CB -0.839 18.126 19.000 -0.059 0.000 1.231 372 A HN 0.567 nan 8.150 nan 0.000 0.551 373 N N -1.274 117.424 118.700 -0.004 0.000 2.681 373 N HA -0.299 4.444 4.740 0.006 0.000 0.250 373 N C 0.492 175.889 175.510 -0.188 0.000 1.133 373 N CA 0.588 53.585 53.050 -0.088 0.000 0.732 373 N CB -0.837 37.590 38.487 -0.101 0.000 1.107 373 N HN 0.588 nan 8.380 nan 0.000 0.559 374 M N -1.635 117.850 119.600 -0.191 0.000 2.856 374 M HA -0.233 4.251 4.480 0.006 0.000 0.189 374 M C 0.687 176.514 176.300 -0.789 0.000 0.612 374 M CA 0.747 55.697 55.300 -0.584 0.000 0.673 374 M CB -1.182 31.061 32.600 -0.595 0.000 2.440 374 M HN 0.394 nan 8.290 nan 0.000 0.437 375 L N -0.689 120.234 121.223 -0.500 0.000 2.131 375 L HA -0.164 4.180 4.340 0.006 0.000 0.210 375 L C 2.237 178.842 176.870 -0.442 0.000 1.092 375 L CA 1.891 56.498 54.840 -0.389 0.000 0.759 375 L CB -0.825 41.141 42.059 -0.155 0.000 0.903 375 L HN 0.812 nan 8.230 nan 0.000 0.435 376 W N -0.278 120.720 121.300 -0.503 0.000 2.468 376 W HA -0.143 4.524 4.660 0.011 0.000 0.262 376 W C 1.759 178.182 176.519 -0.159 0.000 1.241 376 W CA 0.328 57.472 57.345 -0.335 0.000 1.232 376 W CB -0.539 28.707 29.460 -0.357 0.000 1.124 376 W HN 0.201 nan 8.180 nan 0.000 0.597 377 L N 2.329 122.869 121.223 -1.139 0.000 2.269 377 L HA 0.085 4.429 4.340 0.006 0.000 0.200 377 L C 1.317 177.843 176.870 -0.573 0.000 1.069 377 L CA 2.405 56.653 54.840 -0.986 0.000 0.804 377 L CB -0.628 40.491 42.059 -1.566 0.000 0.987 377 L HN -0.089 nan 8.230 nan 0.000 0.468 378 D N -2.063 118.000 120.400 -0.563 0.000 2.479 378 D HA 0.244 4.888 4.640 0.006 0.000 0.218 378 D C 0.613 176.699 176.300 -0.356 0.000 1.177 378 D CA 0.148 53.886 54.000 -0.438 0.000 0.830 378 D CB 0.362 40.914 40.800 -0.413 0.000 1.014 378 D HN 0.172 nan 8.370 nan 0.000 0.503 379 S N -1.322 114.210 115.700 -0.281 0.000 3.132 379 S HA 0.622 5.096 4.470 0.006 0.000 0.322 379 S C -1.038 173.511 174.600 -0.084 0.000 1.124 379 S CA -0.579 57.516 58.200 -0.175 0.000 0.906 379 S CB 0.802 63.918 63.200 -0.140 0.000 1.349 379 S HN 0.001 nan 8.310 nan 0.000 0.686 380 T N 1.768 116.310 114.554 -0.020 0.000 2.767 380 T HA 0.590 4.943 4.350 0.006 0.000 0.284 380 T C -1.747 173.020 174.700 0.111 0.000 0.973 380 T CA 0.117 62.230 62.100 0.023 0.000 0.996 380 T CB 0.423 69.293 68.868 0.004 0.000 0.927 380 T HN 0.429 nan 8.240 nan 0.000 0.456 381 Y N 4.065 124.338 120.300 -0.044 0.000 2.441 381 Y HA 0.429 4.982 4.550 0.005 0.000 0.334 381 Y C -2.823 173.070 175.900 -0.011 0.000 1.061 381 Y CA -2.418 55.674 58.100 -0.014 0.000 1.032 381 Y CB 1.706 40.185 38.460 0.032 0.000 1.266 381 Y HN 0.454 nan 8.280 nan 0.000 0.441 382 P HA 0.073 nan 4.420 nan 0.000 0.269 382 P C 0.665 177.814 177.300 -0.251 0.000 1.215 382 P CA 0.402 63.030 63.100 -0.785 0.000 0.780 382 P CB 0.781 32.134 31.700 -0.578 0.000 0.898 383 T N -2.039 112.443 114.554 -0.121 0.000 2.946 383 T HA -0.174 4.179 4.350 0.006 0.000 0.271 383 T C 1.200 175.869 174.700 -0.052 0.000 1.104 383 T CA 1.278 63.359 62.100 -0.032 0.000 1.114 383 T CB -0.868 68.002 68.868 0.004 0.000 0.867 383 T HN 0.484 nan 8.240 nan 0.000 0.513 384 N N 0.786 119.438 118.700 -0.080 0.000 2.463 384 N HA -0.036 4.708 4.740 0.006 0.000 0.181 384 N C 0.181 175.657 175.510 -0.058 0.000 1.078 384 N CA 0.172 53.185 53.050 -0.061 0.000 0.902 384 N CB -0.066 38.383 38.487 -0.064 0.000 0.970 384 N HN 0.363 nan 8.380 nan 0.000 0.451 385 E N 1.143 121.299 120.200 -0.072 0.000 2.371 385 E HA 0.161 4.515 4.350 0.006 0.000 0.257 385 E C 0.451 177.027 176.600 -0.041 0.000 1.134 385 E CA -0.029 56.335 56.400 -0.061 0.000 0.919 385 E CB 1.182 30.835 29.700 -0.079 0.000 1.025 385 E HN 0.403 nan 8.360 nan 0.000 0.438 386 T N -3.224 111.311 114.554 -0.032 0.000 2.905 386 T HA 0.231 4.584 4.350 0.006 0.000 0.283 386 T C 1.143 175.833 174.700 -0.018 0.000 1.031 386 T CA -0.173 61.915 62.100 -0.020 0.000 1.002 386 T CB 0.918 69.777 68.868 -0.015 0.000 1.200 386 T HN 0.294 nan 8.240 nan 0.000 0.560 387 S N 0.151 115.847 115.700 -0.006 0.000 2.500 387 S HA -0.117 4.356 4.470 0.006 0.000 0.239 387 S C 1.948 176.546 174.600 -0.004 0.000 0.989 387 S CA 1.048 59.248 58.200 -0.000 0.000 0.951 387 S CB -1.131 62.076 63.200 0.011 0.000 0.759 387 S HN 0.962 nan 8.310 nan 0.000 0.523 388 S N 0.311 116.007 115.700 -0.006 0.000 2.527 388 S HA 0.067 4.541 4.470 0.006 0.000 0.222 388 S C 0.649 175.246 174.600 -0.005 0.000 0.985 388 S CA -0.000 58.198 58.200 -0.002 0.000 0.921 388 S CB -0.731 62.468 63.200 -0.002 0.000 0.772 388 S HN 0.402 nan 8.310 nan 0.000 0.529 389 T N 4.958 119.500 114.554 -0.021 0.000 2.729 389 T HA 0.377 4.730 4.350 0.006 0.000 0.296 389 T C -2.723 171.945 174.700 -0.053 0.000 0.928 389 T CA -1.113 60.967 62.100 -0.032 0.000 1.045 389 T CB 0.965 69.802 68.868 -0.052 0.000 0.902 389 T HN 0.149 nan 8.240 nan 0.000 0.500 390 P HA 0.167 nan 4.420 nan 0.000 0.261 390 P C 1.060 178.127 177.300 -0.387 0.000 1.183 390 P CA 0.811 63.913 63.100 0.003 0.000 0.761 390 P CB 0.230 32.060 31.700 0.216 0.000 0.785 391 G N 3.186 111.564 108.800 -0.703 0.000 2.189 391 G HA2 -0.356 3.607 3.960 0.006 0.000 0.267 391 G HA3 -0.356 3.607 3.960 0.006 0.000 0.267 391 G C 1.160 175.737 174.900 -0.539 0.000 0.975 391 G CA 0.434 44.770 45.100 -1.273 0.000 0.644 391 G HN 0.652 nan 8.290 nan 0.000 0.537 392 A N -0.721 121.929 122.820 -0.284 0.000 1.930 392 A HA 0.431 4.755 4.320 0.006 0.000 0.217 392 A C 1.446 178.991 177.584 -0.064 0.000 1.175 392 A CA 1.735 53.690 52.037 -0.137 0.000 0.627 392 A CB 0.009 18.953 19.000 -0.093 0.000 0.815 392 A HN 1.102 nan 8.150 nan 0.000 0.443 393 V N 0.683 120.570 119.914 -0.044 0.000 2.408 393 V HA 0.259 4.383 4.120 0.006 0.000 0.267 393 V C 0.843 176.971 176.094 0.057 0.000 1.047 393 V CA -0.028 62.288 62.300 0.027 0.000 0.937 393 V CB 0.762 32.643 31.823 0.096 0.000 0.999 393 V HN 0.527 nan 8.190 nan 0.000 0.472 394 R N 2.604 123.091 120.500 -0.021 0.000 2.404 394 R HA 0.506 4.850 4.340 0.006 0.000 0.237 394 R C 0.708 176.797 176.300 -0.353 0.000 0.907 394 R CA 0.464 56.528 56.100 -0.060 0.000 1.063 394 R CB 1.091 31.342 30.300 -0.081 0.000 1.134 394 R HN 0.837 nan 8.270 nan 0.000 0.529 395 G N -1.201 107.243 108.800 -0.593 0.000 2.495 395 G HA2 0.221 4.185 3.960 0.006 0.000 0.294 395 G HA3 0.221 4.185 3.960 0.006 0.000 0.294 395 G C -0.375 174.119 174.900 -0.675 0.000 1.397 395 G CA -0.186 44.256 45.100 -1.097 0.000 0.790 395 G HN -0.049 nan 8.290 nan 0.000 0.486 396 S N -1.632 113.768 115.700 -0.500 0.000 2.575 396 S HA 0.161 4.635 4.470 0.006 0.000 0.215 396 S C 0.868 175.398 174.600 -0.118 0.000 0.966 396 S CA -0.069 58.048 58.200 -0.139 0.000 0.911 396 S CB -0.560 62.652 63.200 0.021 0.000 0.780 396 S HN 0.678 nan 8.310 nan 0.000 0.514 397 c N 2.738 121.230 118.600 -0.180 0.000 2.676 397 c HA 0.543 5.116 4.570 0.006 0.000 0.416 397 c C 1.304 175.328 174.090 -0.109 0.000 1.299 397 c CA -0.492 55.748 56.329 -0.148 0.000 2.048 397 c CB 0.159 42.552 42.510 -0.196 0.000 2.713 397 c HN 0.639 nan 8.230 nan 0.000 0.624 398 S N 1.241 116.891 115.700 -0.084 0.000 2.572 398 S HA 0.064 4.537 4.470 0.006 0.000 0.279 398 S C 1.455 176.016 174.600 -0.064 0.000 1.341 398 S CA 0.219 58.382 58.200 -0.061 0.000 1.043 398 S CB 0.631 63.801 63.200 -0.050 0.000 0.887 398 S HN 0.945 nan 8.310 nan 0.000 0.516 399 T N 0.895 115.423 114.554 -0.042 0.000 3.155 399 T HA -0.053 4.301 4.350 0.006 0.000 0.264 399 T C 1.414 176.095 174.700 -0.032 0.000 1.160 399 T CA 0.942 63.025 62.100 -0.028 0.000 1.075 399 T CB -0.549 68.314 68.868 -0.008 0.000 0.921 399 T HN 0.647 nan 8.240 nan 0.000 0.533 400 S N 0.637 116.312 115.700 -0.041 0.000 2.556 400 S HA 0.248 4.722 4.470 0.006 0.000 0.216 400 S C 0.965 175.531 174.600 -0.056 0.000 0.970 400 S CA -0.282 57.894 58.200 -0.040 0.000 0.912 400 S CB -0.289 62.891 63.200 -0.033 0.000 0.790 400 S HN 0.672 nan 8.310 nan 0.000 0.504 401 S N 0.355 116.010 115.700 -0.075 0.000 2.645 401 S HA 0.634 5.107 4.470 0.006 0.000 0.266 401 S C 1.283 175.814 174.600 -0.114 0.000 1.258 401 S CA 0.116 58.259 58.200 -0.095 0.000 0.990 401 S CB 0.414 63.543 63.200 -0.118 0.000 0.967 401 S HN 1.461 nan 8.310 nan 0.000 0.556 402 G N -0.765 107.960 108.800 -0.125 0.000 2.162 402 G HA2 -0.232 3.731 3.960 0.006 0.000 0.260 402 G HA3 -0.232 3.731 3.960 0.006 0.000 0.260 402 G C 0.058 174.885 174.900 -0.122 0.000 0.976 402 G CA -0.009 45.006 45.100 -0.142 0.000 0.655 402 G HN 1.190 nan 8.290 nan 0.000 0.533 403 V N 1.366 121.220 119.914 -0.099 0.000 2.493 403 V HA 0.095 4.218 4.120 0.006 0.000 0.292 403 V C 0.150 176.166 176.094 -0.131 0.000 1.016 403 V CA 0.047 62.281 62.300 -0.111 0.000 1.097 403 V CB 1.091 32.870 31.823 -0.074 0.000 0.947 403 V HN 0.138 nan 8.190 nan 0.000 0.479 404 P HA -0.253 nan 4.420 nan 0.000 0.214 404 P C 1.629 178.867 177.300 -0.102 0.000 1.169 404 P CA 2.185 65.102 63.100 -0.305 0.000 0.908 404 P CB 0.128 31.169 31.700 -1.098 0.000 0.791 405 A N -0.602 122.163 122.820 -0.091 0.000 1.948 405 A HA -0.316 4.007 4.320 0.006 0.000 0.220 405 A C 2.402 179.988 177.584 0.004 0.000 1.177 405 A CA 2.212 54.245 52.037 -0.007 0.000 0.636 405 A CB -1.489 17.514 19.000 0.006 0.000 0.815 405 A HN 0.268 nan 8.150 nan 0.000 0.449 406 Q N -0.051 119.744 119.800 -0.008 0.000 2.049 406 Q HA -0.108 4.235 4.340 0.006 0.000 0.198 406 Q C 1.986 178.006 176.000 0.033 0.000 0.971 406 Q CA 2.317 58.123 55.803 0.004 0.000 0.833 406 Q CB -0.336 28.393 28.738 -0.014 0.000 0.896 406 Q HN 0.644 nan 8.270 nan 0.000 0.434 407 V N -1.694 118.252 119.914 0.053 0.000 2.626 407 V HA -0.154 3.969 4.120 0.006 0.000 0.252 407 V C 1.655 177.916 176.094 0.278 0.000 1.067 407 V CA 1.946 64.318 62.300 0.119 0.000 1.081 407 V CB -0.684 31.186 31.823 0.077 0.000 0.686 407 V HN 0.305 nan 8.190 nan 0.000 0.468 408 E N 1.663 122.000 120.200 0.227 0.000 2.150 408 E HA -0.132 4.221 4.350 0.006 0.000 0.193 408 E C 2.416 179.042 176.600 0.044 0.000 0.985 408 E CA 1.609 58.060 56.400 0.086 0.000 0.814 408 E CB -0.140 29.521 29.700 -0.065 0.000 0.752 408 E HN 0.893 nan 8.360 nan 0.000 0.466 409 S N 0.062 115.791 115.700 0.048 0.000 2.439 409 S HA -0.055 4.418 4.470 0.006 0.000 0.224 409 S C 1.876 176.500 174.600 0.041 0.000 1.029 409 S CA 0.297 58.514 58.200 0.029 0.000 0.946 409 S CB 0.066 63.276 63.200 0.017 0.000 0.797 409 S HN 0.155 nan 8.310 nan 0.000 0.504 410 Q N 0.814 120.647 119.800 0.054 0.000 2.302 410 Q HA 0.256 4.599 4.340 0.006 0.000 0.202 410 Q C 0.341 176.377 176.000 0.059 0.000 0.936 410 Q CA 0.802 56.631 55.803 0.043 0.000 0.886 410 Q CB 0.242 28.995 28.738 0.026 0.000 0.986 410 Q HN 0.480 nan 8.270 nan 0.000 0.487 411 S N 1.068 116.835 115.700 0.111 0.000 2.422 411 S HA 0.158 4.632 4.470 0.006 0.000 0.226 411 S C -2.022 172.733 174.600 0.259 0.000 1.242 411 S CA -0.718 57.560 58.200 0.131 0.000 1.231 411 S CB 0.868 64.112 63.200 0.072 0.000 1.067 411 S HN 0.204 nan 8.310 nan 0.000 0.462 412 P HA -0.066 nan 4.420 nan 0.000 0.220 412 P C 0.457 177.865 177.300 0.181 0.000 1.148 412 P CA 1.009 64.206 63.100 0.162 0.000 0.803 412 P CB 0.095 31.827 31.700 0.054 0.000 0.782 413 N N -0.037 118.745 118.700 0.136 0.000 2.383 413 N HA 0.116 4.859 4.740 0.006 0.000 0.192 413 N C 0.852 176.426 175.510 0.107 0.000 1.141 413 N CA 0.038 53.151 53.050 0.106 0.000 0.851 413 N CB -0.127 38.397 38.487 0.061 0.000 0.976 413 N HN 0.143 nan 8.380 nan 0.000 0.465 414 A N 1.757 124.660 122.820 0.138 0.000 2.507 414 A HA 0.290 4.613 4.320 0.006 0.000 0.235 414 A C 0.666 178.298 177.584 0.079 0.000 1.070 414 A CA 0.278 52.344 52.037 0.049 0.000 0.768 414 A CB 0.185 19.139 19.000 -0.076 0.000 1.011 414 A HN 0.412 nan 8.150 nan 0.000 0.502 415 K N -0.849 119.560 120.400 0.015 0.000 2.615 415 K HA 0.682 5.005 4.320 0.006 0.000 0.291 415 K C -1.805 174.776 176.600 -0.032 0.000 1.017 415 K CA -0.857 55.447 56.287 0.028 0.000 0.882 415 K CB 1.575 34.100 32.500 0.043 0.000 1.522 415 K HN 0.870 nan 8.250 nan 0.000 0.412 416 V N 0.511 120.393 119.914 -0.054 0.000 2.789 416 V HA 0.645 4.768 4.120 0.006 0.000 0.311 416 V C -1.613 174.342 176.094 -0.233 0.000 1.073 416 V CA -0.132 62.061 62.300 -0.178 0.000 0.921 416 V CB 2.317 33.988 31.823 -0.253 0.000 1.009 416 V HN 0.908 nan 8.190 nan 0.000 0.426 417 T N 7.134 121.510 114.554 -0.297 0.000 2.847 417 T HA 0.610 4.963 4.350 0.006 0.000 0.291 417 T C -1.087 173.476 174.700 -0.228 0.000 0.998 417 T CA 0.036 62.026 62.100 -0.184 0.000 0.967 417 T CB 0.654 69.490 68.868 -0.053 0.000 0.954 417 T HN 0.404 nan 8.240 nan 0.000 0.441 418 F N 2.538 122.548 119.950 0.100 0.000 2.443 418 F HA 0.734 5.265 4.527 0.007 0.000 0.335 418 F C 0.943 176.809 175.800 0.109 0.000 1.104 418 F CA -0.531 57.540 58.000 0.118 0.000 1.013 418 F CB 1.802 40.834 39.000 0.053 0.000 1.136 418 F HN 0.625 nan 8.300 nan 0.000 0.470 419 S N 0.791 116.691 115.700 0.334 0.000 2.643 419 S HA 0.440 4.913 4.470 0.006 0.000 0.270 419 S C -0.616 174.100 174.600 0.193 0.000 1.166 419 S CA -1.138 57.190 58.200 0.215 0.000 0.815 419 S CB 1.292 64.578 63.200 0.143 0.000 1.139 419 S HN 0.681 nan 8.310 nan 0.000 0.472 420 N N -0.004 118.783 118.700 0.145 0.000 2.688 420 N HA -0.155 4.589 4.740 0.006 0.000 0.258 420 N C -0.801 174.775 175.510 0.110 0.000 1.016 420 N CA 0.684 53.803 53.050 0.115 0.000 0.747 420 N CB -1.580 36.953 38.487 0.078 0.000 0.895 420 N HN 0.678 nan 8.380 nan 0.000 0.543 421 I N 0.641 121.293 120.570 0.137 0.000 2.556 421 I HA 0.043 4.216 4.170 0.006 0.000 0.284 421 I C 0.617 176.785 176.117 0.084 0.000 1.114 421 I CA 0.405 61.727 61.300 0.037 0.000 1.418 421 I CB 0.541 38.592 38.000 0.084 0.000 1.394 421 I HN 0.149 nan 8.210 nan 0.000 0.552 422 K N 6.809 127.161 120.400 -0.080 0.000 2.482 422 K HA 0.533 4.856 4.320 0.006 0.000 0.251 422 K C -1.331 175.331 176.600 0.103 0.000 0.936 422 K CA -0.690 55.654 56.287 0.095 0.000 0.791 422 K CB 2.806 35.336 32.500 0.051 0.000 1.213 422 K HN 0.338 nan 8.250 nan 0.000 0.428 423 F N 0.809 120.877 119.950 0.197 0.000 2.569 423 F HA 0.746 5.276 4.527 0.006 0.000 0.312 423 F C -0.344 175.622 175.800 0.277 0.000 1.109 423 F CA -0.024 58.140 58.000 0.273 0.000 0.919 423 F CB 2.193 41.508 39.000 0.525 0.000 1.211 423 F HN 0.685 nan 8.300 nan 0.000 0.446 424 G N 3.880 112.292 108.800 -0.646 0.000 2.320 424 G HA2 0.366 4.330 3.960 0.006 0.000 0.296 424 G HA3 0.366 4.330 3.960 0.006 0.000 0.296 424 G C -3.432 171.236 174.900 -0.387 0.000 1.306 424 G CA -1.042 43.765 45.100 -0.489 0.000 0.836 424 G HN 0.423 nan 8.290 nan 0.000 0.517 425 P HA 0.226 nan 4.420 nan 0.000 0.266 425 P C 0.433 177.702 177.300 -0.052 0.000 1.193 425 P CA -0.115 62.922 63.100 -0.105 0.000 0.770 425 P CB 0.438 32.107 31.700 -0.053 0.000 0.836 426 I N 1.884 122.449 120.570 -0.008 0.000 2.826 426 I HA -0.081 4.093 4.170 0.006 0.000 0.295 426 I C 1.656 177.792 176.117 0.031 0.000 1.213 426 I CA 1.544 62.863 61.300 0.031 0.000 1.436 426 I CB -0.661 37.367 38.000 0.048 0.000 1.348 426 I HN 0.758 nan 8.210 nan 0.000 0.570 427 G N 3.912 112.745 108.800 0.056 0.000 2.176 427 G HA2 -0.316 3.647 3.960 0.006 0.000 0.253 427 G HA3 -0.316 3.647 3.960 0.006 0.000 0.253 427 G C 0.824 175.746 174.900 0.037 0.000 0.979 427 G CA 0.596 45.727 45.100 0.052 0.000 0.641 427 G HN 0.766 nan 8.290 nan 0.000 0.530 428 S N -0.842 114.874 115.700 0.026 0.000 2.497 428 S HA 0.120 4.594 4.470 0.006 0.000 0.218 428 S C 2.081 176.696 174.600 0.025 0.000 1.023 428 S CA 1.459 59.668 58.200 0.015 0.000 0.913 428 S CB -0.118 63.078 63.200 -0.007 0.000 0.800 428 S HN 1.245 nan 8.310 nan 0.000 0.505 429 T N -1.441 113.135 114.554 0.035 0.000 3.160 429 T HA 0.226 4.579 4.350 0.006 0.000 0.257 429 T C 1.622 176.353 174.700 0.051 0.000 1.147 429 T CA 0.761 62.884 62.100 0.039 0.000 1.064 429 T CB -0.389 68.495 68.868 0.026 0.000 0.949 429 T HN 0.422 nan 8.240 nan 0.000 0.526 430 G N 1.192 110.033 108.800 0.067 0.000 2.880 430 G HA2 0.097 4.060 3.960 0.006 0.000 0.209 430 G HA3 0.097 4.060 3.960 0.006 0.000 0.209 430 G C 0.595 175.518 174.900 0.039 0.000 1.157 430 G CA -0.520 44.622 45.100 0.069 0.000 0.779 430 G HN 0.411 nan 8.290 nan 0.000 0.539 431 N N 1.169 119.887 118.700 0.030 0.000 2.424 431 N HA 0.232 4.975 4.740 0.006 0.000 0.257 431 N C -2.696 172.826 175.510 0.019 0.000 1.250 431 N CA -1.270 51.792 53.050 0.019 0.000 0.946 431 N CB 0.501 38.996 38.487 0.014 0.000 1.175 431 N HN -0.110 nan 8.380 nan 0.000 0.477 432 P HA 0.003 nan 4.420 nan 0.000 0.262 432 P C -0.447 176.860 177.300 0.013 0.000 1.182 432 P CA 0.519 63.627 63.100 0.012 0.000 0.761 432 P CB 0.387 32.092 31.700 0.008 0.000 0.795 433 S N 1.872 117.582 115.700 0.016 0.000 2.564 433 S HA 0.374 4.848 4.470 0.006 0.000 0.278 433 S C 1.048 175.651 174.600 0.004 0.000 1.333 433 S CA -0.196 58.013 58.200 0.015 0.000 1.048 433 S CB 0.522 63.736 63.200 0.023 0.000 0.900 433 S HN 0.589 nan 8.310 nan 0.000 0.505 434 G N 0.000 108.797 108.800 -0.006 0.000 5.446 434 G HA2 0.000 3.963 3.960 0.006 0.000 0.244 434 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 434 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 434 G HN 0.000 nan 8.290 nan 0.000 0.925