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 2v7z_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKGPAVGIDL GTTYSCVGVF QHGKVEIIAN DQGNRTTPSY VAFTDTERLI DATA SEQUENCE GDAAKNQVAM NPTNTVFDAK RLIGRRFDDA VVQSDMKHWP FMVVNDAGRP DATA SEQUENCE KVQVEYKGET KSFYPEEVSS MVLTKMKEIA EAYLGKTVTN AVVTVPAYFN DATA SEQUENCE DSQRQAAKDA GTIAGLNVLR IINEPTAAAI AYGLDKKVRA ERNVLIFDLG DATA SEQUENCE GGTFDVSILT TEDGIFEVKS TAGDTHLGGE DFDNRMVNHF IAEFKRKHKK DATA SEQUENCE DISENKRAVR RLRTACERAK RTLSSSTQAS IEIDSLYEGI DFYTSITRAR DATA SEQUENCE FEELNADLFR GTLDPVEKAL RDAKLDKSQI HDIVLVGGST RIPKIQKLLQ DATA SEQUENCE DFFNGKELNK SINPDEAVAY GAAVQAAILS GD 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 0.000 174.603 174.600 0.006 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.202 63.200 0.003 0.000 0.593 3 K N 1.405 121.810 120.400 0.008 0.000 2.210 3 K HA 0.941 5.263 4.320 0.003 0.000 0.256 3 K C 0.191 176.798 176.600 0.012 0.000 0.854 3 K CA 0.250 56.543 56.287 0.009 0.000 0.706 3 K CB 0.688 33.194 32.500 0.010 0.000 1.474 3 K HN 0.992 nan 8.250 nan 0.000 0.371 4 G N -0.374 108.434 108.800 0.014 0.000 2.933 4 G HA2 0.431 4.393 3.960 0.003 0.000 0.203 4 G HA3 0.431 4.393 3.960 0.003 0.000 0.203 4 G C -2.612 172.301 174.900 0.021 0.000 1.170 4 G CA -0.675 44.435 45.100 0.018 0.000 0.880 4 G HN 0.431 nan 8.290 nan 0.000 0.573 5 P HA 0.355 nan 4.420 nan 0.000 0.255 5 P C -0.340 176.973 177.300 0.021 0.000 1.173 5 P CA 0.420 63.534 63.100 0.023 0.000 0.780 5 P CB 0.540 32.254 31.700 0.023 0.000 0.758 6 A N 4.130 126.966 122.820 0.026 0.000 2.302 6 A HA 0.492 4.814 4.320 0.003 0.000 0.295 6 A C 0.307 177.906 177.584 0.025 0.000 1.235 6 A CA -0.430 51.622 52.037 0.024 0.000 0.876 6 A CB 0.091 19.109 19.000 0.031 0.000 1.133 6 A HN 0.447 nan 8.150 nan 0.000 0.533 7 V N 0.958 120.880 119.914 0.013 0.000 2.850 7 V HA 0.949 5.071 4.120 0.003 0.000 0.315 7 V C 0.497 176.587 176.094 -0.005 0.000 1.064 7 V CA -0.233 62.070 62.300 0.005 0.000 0.979 7 V CB 1.383 33.207 31.823 0.001 0.000 1.039 7 V HN 1.052 nan 8.190 nan 0.000 0.452 8 G N 1.784 110.575 108.800 -0.015 0.000 2.400 8 G HA2 0.749 4.711 3.960 0.003 0.000 0.333 8 G HA3 0.749 4.711 3.960 0.003 0.000 0.333 8 G C -1.134 173.750 174.900 -0.027 0.000 1.143 8 G CA -0.738 44.346 45.100 -0.025 0.000 0.914 8 G HN 0.785 nan 8.290 nan 0.000 0.480 9 I N 1.121 121.673 120.570 -0.030 0.000 2.569 9 I HA 0.215 4.387 4.170 0.003 0.000 0.290 9 I C -1.451 174.646 176.117 -0.034 0.000 1.088 9 I CA -0.814 60.470 61.300 -0.028 0.000 1.047 9 I CB 2.663 40.648 38.000 -0.026 0.000 1.237 9 I HN 0.430 nan 8.210 nan 0.000 0.421 10 D N 7.183 127.569 120.400 -0.023 0.000 2.280 10 D HA 0.356 4.998 4.640 0.003 0.000 0.236 10 D C -1.162 175.128 176.300 -0.016 0.000 1.082 10 D CA -0.291 53.695 54.000 -0.024 0.000 0.834 10 D CB 1.540 42.337 40.800 -0.004 0.000 1.100 10 D HN 0.207 nan 8.370 nan 0.000 0.486 11 L N 3.341 124.547 121.223 -0.029 0.000 2.357 11 L HA 0.713 5.055 4.340 0.003 0.000 0.273 11 L C 0.412 177.287 176.870 0.007 0.000 1.080 11 L CA -0.227 54.603 54.840 -0.016 0.000 0.803 11 L CB 1.758 43.803 42.059 -0.023 0.000 1.174 11 L HN 0.527 nan 8.230 nan 0.000 0.443 12 G N 1.229 110.038 108.800 0.015 0.000 2.416 12 G HA2 0.422 4.384 3.960 0.003 0.000 0.324 12 G HA3 0.422 4.384 3.960 0.003 0.000 0.324 12 G C 0.397 175.327 174.900 0.050 0.000 1.194 12 G CA -0.089 45.035 45.100 0.042 0.000 0.922 12 G HN 0.716 nan 8.290 nan 0.000 0.467 13 T N 1.152 115.766 114.554 0.099 0.000 2.915 13 T HA -0.076 4.276 4.350 0.003 0.000 0.269 13 T C 2.186 176.937 174.700 0.084 0.000 1.071 13 T CA 2.031 64.209 62.100 0.130 0.000 1.132 13 T CB -0.019 68.955 68.868 0.177 0.000 0.878 13 T HN 0.676 nan 8.240 nan 0.000 0.479 14 T N -1.943 112.662 114.554 0.085 0.000 3.429 14 T HA 0.300 4.652 4.350 0.003 0.000 0.212 14 T C -0.284 174.464 174.700 0.080 0.000 0.980 14 T CA -0.417 61.741 62.100 0.097 0.000 1.201 14 T CB 0.154 69.169 68.868 0.246 0.000 1.289 14 T HN 0.078 nan 8.240 nan 0.000 0.346 15 Y N 1.563 121.832 120.300 -0.051 0.000 2.409 15 Y HA 0.780 5.332 4.550 0.003 0.000 0.339 15 Y C 0.027 175.909 175.900 -0.030 0.000 1.033 15 Y CA -1.468 56.606 58.100 -0.042 0.000 1.094 15 Y CB 2.147 40.599 38.460 -0.013 0.000 1.210 15 Y HN 0.265 nan 8.280 nan 0.000 0.456 16 S N 1.446 117.197 115.700 0.084 0.000 2.537 16 S HA 0.700 5.172 4.470 0.003 0.000 0.301 16 S C -1.088 173.540 174.600 0.048 0.000 1.092 16 S CA -0.703 57.523 58.200 0.043 0.000 1.048 16 S CB 1.597 64.792 63.200 -0.008 0.000 1.053 16 S HN 0.777 nan 8.310 nan 0.000 0.501 17 C N 2.233 121.551 119.300 0.030 0.000 2.880 17 C HA 0.847 5.309 4.460 0.003 0.000 0.320 17 C C -0.892 174.096 174.990 -0.004 0.000 1.176 17 C CA -0.454 58.575 59.018 0.018 0.000 1.390 17 C CB 0.597 28.356 27.740 0.031 0.000 1.846 17 C HN 0.805 nan 8.230 nan 0.000 0.478 18 V N 5.169 125.071 119.914 -0.020 0.000 2.604 18 V HA 0.978 5.100 4.120 0.003 0.000 0.305 18 V C 0.132 176.196 176.094 -0.050 0.000 1.043 18 V CA 0.938 63.219 62.300 -0.031 0.000 0.888 18 V CB 1.520 33.325 31.823 -0.030 0.000 0.995 18 V HN 1.501 nan 8.190 nan 0.000 0.429 19 G N 3.539 112.310 108.800 -0.048 0.000 2.658 19 G HA2 0.745 4.707 3.960 0.003 0.000 0.292 19 G HA3 0.745 4.707 3.960 0.003 0.000 0.292 19 G C -1.530 173.335 174.900 -0.057 0.000 1.320 19 G CA -0.325 44.733 45.100 -0.070 0.000 0.933 19 G HN 1.494 nan 8.290 nan 0.000 0.476 20 V N 0.044 119.922 119.914 -0.060 0.000 2.888 20 V HA 0.762 4.884 4.120 0.003 0.000 0.309 20 V C -1.932 174.168 176.094 0.010 0.000 1.114 20 V CA -1.075 61.216 62.300 -0.015 0.000 0.940 20 V CB 1.911 33.733 31.823 -0.002 0.000 1.021 20 V HN 0.821 nan 8.190 nan 0.000 0.426 21 F N 6.049 125.921 119.950 -0.130 0.000 2.308 21 F HA 0.671 5.200 4.527 0.003 0.000 0.370 21 F C -0.106 175.625 175.800 -0.115 0.000 1.100 21 F CA -0.096 57.817 58.000 -0.145 0.000 1.108 21 F CB 0.840 39.760 39.000 -0.134 0.000 1.293 21 F HN 0.636 nan 8.300 nan 0.000 0.478 22 Q N 4.999 124.478 119.800 -0.535 0.000 2.377 22 Q HA 0.271 4.613 4.340 0.003 0.000 0.271 22 Q C -0.182 175.337 176.000 -0.802 0.000 1.077 22 Q CA -0.925 54.451 55.803 -0.711 0.000 0.820 22 Q CB 1.624 29.959 28.738 -0.671 0.000 1.347 22 Q HN 0.774 nan 8.270 nan 0.000 0.444 23 H N 0.039 118.800 119.070 -0.515 0.000 2.806 23 H HA -0.299 4.259 4.556 0.003 0.000 0.303 23 H C 0.578 175.751 175.328 -0.257 0.000 1.089 23 H CA 1.233 57.090 56.048 -0.319 0.000 1.165 23 H CB -1.715 27.941 29.762 -0.177 0.000 1.350 23 H HN 1.044 nan 8.280 nan 0.000 0.373 24 G N -0.639 107.956 108.800 -0.343 0.000 4.241 24 G HA2 -0.105 3.857 3.960 0.003 0.000 0.193 24 G HA3 -0.105 3.857 3.960 0.003 0.000 0.193 24 G C -0.104 174.915 174.900 0.198 0.000 1.789 24 G CA -0.119 44.966 45.100 -0.025 0.000 1.025 24 G HN 0.372 nan 8.290 nan 0.000 0.346 25 K N 0.567 120.953 120.400 -0.024 0.000 2.098 25 K HA 0.676 4.998 4.320 0.003 0.000 0.261 25 K C -0.538 176.101 176.600 0.064 0.000 0.987 25 K CA -0.464 55.853 56.287 0.050 0.000 0.916 25 K CB 2.559 35.041 32.500 -0.029 0.000 1.039 25 K HN 0.101 nan 8.250 nan 0.000 0.455 26 V N 1.952 121.889 119.914 0.038 0.000 2.435 26 V HA 0.302 4.424 4.120 0.003 0.000 0.290 26 V C -0.609 175.411 176.094 -0.122 0.000 1.030 26 V CA -0.632 61.594 62.300 -0.123 0.000 0.881 26 V CB 1.390 32.797 31.823 -0.693 0.000 0.983 26 V HN 0.751 nan 8.190 nan 0.000 0.445 27 E N 3.618 123.752 120.200 -0.110 0.000 2.246 27 E HA 0.576 4.928 4.350 0.003 0.000 0.266 27 E C -1.460 175.066 176.600 -0.122 0.000 0.880 27 E CA -0.584 55.761 56.400 -0.092 0.000 0.762 27 E CB 1.609 31.265 29.700 -0.074 0.000 1.180 27 E HN 0.538 nan 8.360 nan 0.000 0.416 28 I N 5.500 126.014 120.570 -0.094 0.000 2.337 28 I HA 0.206 4.378 4.170 0.003 0.000 0.291 28 I C 0.037 176.048 176.117 -0.176 0.000 1.046 28 I CA 0.028 61.271 61.300 -0.096 0.000 1.324 28 I CB 0.572 38.553 38.000 -0.032 0.000 1.409 28 I HN 0.612 nan 8.210 nan 0.000 0.494 29 I N 6.391 126.818 120.570 -0.239 0.000 2.662 29 I HA 0.088 4.260 4.170 0.003 0.000 0.285 29 I C 1.000 176.968 176.117 -0.248 0.000 1.161 29 I CA 0.124 61.187 61.300 -0.395 0.000 1.415 29 I CB 0.292 38.087 38.000 -0.341 0.000 1.385 29 I HN 0.681 nan 8.210 nan 0.000 0.552 30 A N 7.498 130.160 122.820 -0.263 0.000 2.366 30 A HA 0.261 4.583 4.320 0.003 0.000 0.249 30 A C 0.180 177.715 177.584 -0.082 0.000 1.084 30 A CA -0.622 51.342 52.037 -0.122 0.000 0.794 30 A CB 0.248 19.197 19.000 -0.084 0.000 1.034 30 A HN 0.843 nan 8.150 nan 0.000 0.491 31 N N -0.173 118.507 118.700 -0.034 0.000 2.476 31 N HA 0.082 4.823 4.740 0.003 0.000 0.275 31 N C -0.162 175.349 175.510 0.002 0.000 1.190 31 N CA 0.264 53.305 53.050 -0.014 0.000 0.977 31 N CB 0.951 39.434 38.487 -0.006 0.000 1.200 31 N HN 0.635 nan 8.380 nan 0.000 0.515 32 D N -1.281 119.125 120.400 0.010 0.000 2.411 32 D HA -0.208 4.434 4.640 0.003 0.000 0.226 32 D C 0.817 177.127 176.300 0.016 0.000 0.988 32 D CA 1.019 55.030 54.000 0.019 0.000 0.938 32 D CB -0.190 40.622 40.800 0.019 0.000 0.883 32 D HN 0.806 nan 8.370 nan 0.000 0.525 33 Q N -2.085 117.722 119.800 0.012 0.000 2.073 33 Q HA 0.290 4.632 4.340 0.003 0.000 0.215 33 Q C 0.981 176.989 176.000 0.014 0.000 0.776 33 Q CA -0.170 55.641 55.803 0.012 0.000 1.008 33 Q CB 0.602 29.345 28.738 0.008 0.000 1.196 33 Q HN 0.148 nan 8.270 nan 0.000 0.458 34 G N 1.415 110.223 108.800 0.013 0.000 2.167 34 G HA2 -0.161 3.801 3.960 0.003 0.000 0.194 34 G HA3 -0.161 3.801 3.960 0.003 0.000 0.194 34 G C -0.917 173.992 174.900 0.016 0.000 1.027 34 G CA -0.355 44.753 45.100 0.013 0.000 0.717 34 G HN 0.259 nan 8.290 nan 0.000 0.501 35 N N -0.342 118.370 118.700 0.020 0.000 2.314 35 N HA 0.379 5.121 4.740 0.003 0.000 0.294 35 N C 1.007 176.531 175.510 0.025 0.000 1.029 35 N CA -0.770 52.301 53.050 0.036 0.000 0.845 35 N CB 1.297 39.825 38.487 0.067 0.000 1.321 35 N HN 0.233 nan 8.380 nan 0.000 0.481 36 R N -0.369 120.142 120.500 0.018 0.000 2.323 36 R HA 0.018 4.360 4.340 0.003 0.000 0.198 36 R C 1.030 177.343 176.300 0.021 0.000 0.988 36 R CA 0.553 56.652 56.100 -0.002 0.000 1.041 36 R CB -0.099 30.194 30.300 -0.011 0.000 0.926 36 R HN 0.641 nan 8.270 nan 0.000 0.476 37 T N -2.723 111.872 114.554 0.068 0.000 2.769 37 T HA 0.496 4.848 4.350 0.003 0.000 0.258 37 T C 0.007 174.768 174.700 0.102 0.000 1.008 37 T CA -0.526 61.649 62.100 0.126 0.000 1.021 37 T CB 1.821 70.851 68.868 0.271 0.000 1.788 37 T HN -0.082 nan 8.240 nan 0.000 0.577 38 T N 2.368 116.998 114.554 0.125 0.000 3.802 38 T HA 0.390 4.742 4.350 0.003 0.000 0.397 38 T C -3.237 171.328 174.700 -0.225 0.000 1.404 38 T CA -0.857 61.229 62.100 -0.023 0.000 1.151 38 T CB 1.723 70.570 68.868 -0.036 0.000 1.329 38 T HN 0.612 nan 8.240 nan 0.000 0.474 39 P HA 0.304 nan 4.420 nan 0.000 0.282 39 P C -0.249 176.799 177.300 -0.421 0.000 1.262 39 P CA -0.380 62.210 63.100 -0.851 0.000 0.773 39 P CB 0.508 31.807 31.700 -0.668 0.000 0.879 40 S N 3.644 119.077 115.700 -0.445 0.000 3.716 40 S HA 0.110 4.582 4.470 0.003 0.000 0.254 40 S C -0.298 174.046 174.600 -0.427 0.000 1.209 40 S CA 0.231 58.243 58.200 -0.314 0.000 1.026 40 S CB -1.372 61.697 63.200 -0.218 0.000 1.625 40 S HN 0.389 nan 8.310 nan 0.000 0.500 41 Y N 0.517 120.717 120.300 -0.166 0.000 2.391 41 Y HA 0.507 5.059 4.550 0.004 0.000 0.341 41 Y C -0.179 175.592 175.900 -0.216 0.000 0.965 41 Y CA -1.047 56.961 58.100 -0.154 0.000 1.067 41 Y CB 1.655 40.019 38.460 -0.160 0.000 1.199 41 Y HN 0.147 nan 8.280 nan 0.000 0.450 42 V N 3.199 123.061 119.914 -0.086 0.000 2.531 42 V HA 0.854 4.976 4.120 0.003 0.000 0.301 42 V C -0.623 175.150 176.094 -0.536 0.000 1.034 42 V CA -0.744 61.334 62.300 -0.371 0.000 0.865 42 V CB 1.460 33.006 31.823 -0.462 0.000 0.995 42 V HN 0.809 nan 8.190 nan 0.000 0.424 43 A N 4.447 126.866 122.820 -0.668 0.000 2.393 43 A HA 0.952 5.274 4.320 0.003 0.000 0.306 43 A C -1.402 175.751 177.584 -0.717 0.000 1.050 43 A CA -0.394 51.299 52.037 -0.573 0.000 0.724 43 A CB 1.217 20.068 19.000 -0.247 0.000 1.248 43 A HN 0.627 nan 8.150 nan 0.000 0.424 44 F N 1.345 121.263 119.950 -0.053 0.000 2.460 44 F HA 0.615 5.143 4.527 0.002 0.000 0.341 44 F C 0.916 176.816 175.800 0.168 0.000 1.130 44 F CA -0.297 57.735 58.000 0.053 0.000 0.962 44 F CB 2.327 41.326 39.000 -0.002 0.000 1.171 44 F HN 0.645 nan 8.300 nan 0.000 0.436 45 T N -0.089 114.673 114.554 0.346 0.000 2.292 45 T HA 0.188 4.540 4.350 0.003 0.000 0.205 45 T C 0.724 175.535 174.700 0.184 0.000 0.863 45 T CA 0.166 62.392 62.100 0.211 0.000 1.243 45 T CB 0.513 69.449 68.868 0.114 0.000 3.036 45 T HN 0.534 nan 8.240 nan 0.000 0.446 46 D N -0.247 120.213 120.400 0.100 0.000 2.566 46 D HA 0.114 4.756 4.640 0.003 0.000 0.253 46 D C 2.244 178.543 176.300 -0.002 0.000 0.992 46 D CA 1.681 55.705 54.000 0.040 0.000 0.940 46 D CB -0.228 40.589 40.800 0.028 0.000 1.095 46 D HN 0.622 nan 8.370 nan 0.000 0.480 47 T N -1.111 113.456 114.554 0.022 0.000 2.814 47 T HA 0.006 4.358 4.350 0.003 0.000 0.254 47 T C 0.980 175.696 174.700 0.027 0.000 1.037 47 T CA 0.393 62.497 62.100 0.006 0.000 1.143 47 T CB 0.157 69.034 68.868 0.015 0.000 0.866 47 T HN 0.218 nan 8.240 nan 0.000 0.431 48 E N 0.556 120.813 120.200 0.094 0.000 2.404 48 E HA 0.509 4.861 4.350 0.003 0.000 0.264 48 E C -0.850 175.939 176.600 0.314 0.000 0.946 48 E CA -1.335 55.164 56.400 0.165 0.000 0.806 48 E CB 1.567 31.323 29.700 0.094 0.000 1.334 48 E HN 0.216 nan 8.360 nan 0.000 0.429 49 R N 1.535 122.217 120.500 0.304 0.000 2.437 49 R HA 0.420 4.762 4.340 0.003 0.000 0.310 49 R C -1.697 174.578 176.300 -0.041 0.000 0.955 49 R CA -0.686 55.499 56.100 0.142 0.000 0.851 49 R CB 0.607 30.958 30.300 0.085 0.000 1.161 49 R HN 0.634 nan 8.270 nan 0.000 0.446 50 L N 6.540 127.677 121.223 -0.144 0.000 2.319 50 L HA 0.482 4.823 4.340 0.003 0.000 0.281 50 L C 0.214 176.965 176.870 -0.197 0.000 1.005 50 L CA -0.806 53.956 54.840 -0.131 0.000 0.828 50 L CB 1.638 43.644 42.059 -0.088 0.000 1.227 50 L HN 0.573 nan 8.230 nan 0.000 0.415 51 I N 0.713 121.186 120.570 -0.161 0.000 2.307 51 I HA 0.920 5.092 4.170 0.003 0.000 0.289 51 I C 0.556 176.613 176.117 -0.100 0.000 1.021 51 I CA -0.086 61.119 61.300 -0.159 0.000 1.224 51 I CB 0.944 38.846 38.000 -0.163 0.000 1.376 51 I HN 0.722 nan 8.210 nan 0.000 0.470 52 G N 4.969 113.721 108.800 -0.080 0.000 2.178 52 G HA2 -0.176 3.786 3.960 0.003 0.000 0.147 52 G HA3 -0.176 3.786 3.960 0.003 0.000 0.147 52 G C -0.014 174.861 174.900 -0.041 0.000 1.245 52 G CA 0.239 45.305 45.100 -0.058 0.000 1.275 52 G HN 0.507 nan 8.290 nan 0.000 0.491 53 D N 0.864 121.236 120.400 -0.047 0.000 2.084 53 D HA 0.093 4.735 4.640 0.003 0.000 0.199 53 D C 2.814 179.076 176.300 -0.064 0.000 0.981 53 D CA 1.642 55.615 54.000 -0.046 0.000 0.841 53 D CB -0.497 40.286 40.800 -0.028 0.000 0.997 53 D HN 0.625 nan 8.370 nan 0.000 0.454 54 A N 1.166 123.952 122.820 -0.056 0.000 2.139 54 A HA -0.117 4.205 4.320 0.003 0.000 0.221 54 A C 2.158 179.689 177.584 -0.089 0.000 1.159 54 A CA 1.998 53.999 52.037 -0.060 0.000 0.662 54 A CB -0.426 18.548 19.000 -0.043 0.000 0.796 54 A HN 0.275 nan 8.150 nan 0.000 0.463 55 A N 0.517 123.272 122.820 -0.109 0.000 1.874 55 A HA -0.071 4.250 4.320 0.003 0.000 0.214 55 A C 2.150 179.578 177.584 -0.260 0.000 1.189 55 A CA 1.643 53.588 52.037 -0.153 0.000 0.615 55 A CB -0.390 18.530 19.000 -0.133 0.000 0.830 55 A HN 0.519 nan 8.150 nan 0.000 0.443 56 K N 0.389 120.586 120.400 -0.338 0.000 2.057 56 K HA -0.208 4.114 4.320 0.003 0.000 0.207 56 K C 1.111 177.507 176.600 -0.340 0.000 1.049 56 K CA 1.929 57.848 56.287 -0.613 0.000 0.931 56 K CB -0.691 31.493 32.500 -0.526 0.000 0.714 56 K HN 0.401 nan 8.250 nan 0.000 0.440 57 N N 1.683 120.269 118.700 -0.190 0.000 2.289 57 N HA -0.180 4.562 4.740 0.003 0.000 0.184 57 N C 1.795 177.244 175.510 -0.102 0.000 1.016 57 N CA 1.721 54.700 53.050 -0.118 0.000 0.872 57 N CB -0.168 38.275 38.487 -0.073 0.000 0.973 57 N HN 0.581 nan 8.380 nan 0.000 0.433 58 Q N 0.058 119.792 119.800 -0.110 0.000 2.408 58 Q HA 0.172 4.514 4.340 0.003 0.000 0.205 58 Q C 1.504 177.461 176.000 -0.072 0.000 0.919 58 Q CA 0.220 55.978 55.803 -0.074 0.000 0.932 58 Q CB -0.587 28.119 28.738 -0.054 0.000 1.058 58 Q HN 0.001 nan 8.270 nan 0.000 0.517 59 V N 0.350 120.189 119.914 -0.124 0.000 3.207 59 V HA -0.273 3.848 4.120 0.003 0.000 0.273 59 V C 1.769 177.848 176.094 -0.025 0.000 1.182 59 V CA 1.599 63.844 62.300 -0.092 0.000 1.186 59 V CB -0.799 30.903 31.823 -0.202 0.000 0.801 59 V HN 0.594 nan 8.190 nan 0.000 0.548 60 A N -0.669 122.131 122.820 -0.033 0.000 1.843 60 A HA -0.062 4.260 4.320 0.003 0.000 0.213 60 A C 2.197 179.785 177.584 0.007 0.000 1.239 60 A CA 1.471 53.503 52.037 -0.010 0.000 0.606 60 A CB -0.655 18.333 19.000 -0.019 0.000 0.903 60 A HN 0.394 nan 8.150 nan 0.000 0.455 61 M N 0.001 119.601 119.600 -0.000 0.000 2.082 61 M HA -0.150 4.332 4.480 0.003 0.000 0.258 61 M C 0.212 176.527 176.300 0.025 0.000 1.069 61 M CA 1.974 57.280 55.300 0.010 0.000 1.102 61 M CB -0.745 31.858 32.600 0.004 0.000 1.336 61 M HN 0.496 nan 8.290 nan 0.000 0.404 62 N N 0.666 119.382 118.700 0.026 0.000 2.851 62 N HA 0.254 4.996 4.740 0.003 0.000 0.248 62 N C -2.323 173.228 175.510 0.069 0.000 1.221 62 N CA -1.894 51.187 53.050 0.050 0.000 0.847 62 N CB 0.933 39.450 38.487 0.050 0.000 1.150 62 N HN 0.077 nan 8.380 nan 0.000 0.507 63 P HA 0.105 nan 4.420 nan 0.000 0.239 63 P C 0.487 177.900 177.300 0.188 0.000 1.188 63 P CA 0.579 63.761 63.100 0.138 0.000 0.794 63 P CB 0.442 32.215 31.700 0.121 0.000 0.937 64 T N -0.773 113.876 114.554 0.158 0.000 3.054 64 T HA 0.073 4.425 4.350 0.003 0.000 0.259 64 T C 1.050 175.875 174.700 0.208 0.000 1.092 64 T CA 0.828 63.037 62.100 0.182 0.000 1.121 64 T CB -0.361 68.588 68.868 0.135 0.000 0.912 64 T HN 0.083 nan 8.240 nan 0.000 0.489 65 N N 0.866 119.672 118.700 0.177 0.000 2.235 65 N HA 0.126 4.868 4.740 0.003 0.000 0.231 65 N C -0.268 175.314 175.510 0.121 0.000 1.177 65 N CA 0.006 53.171 53.050 0.192 0.000 0.874 65 N CB 1.030 39.654 38.487 0.229 0.000 1.097 65 N HN 0.174 nan 8.380 nan 0.000 0.518 66 T N 0.593 115.198 114.554 0.085 0.000 2.853 66 T HA 0.325 4.677 4.350 0.003 0.000 0.317 66 T C -0.607 174.081 174.700 -0.021 0.000 1.059 66 T CA -0.437 61.669 62.100 0.011 0.000 0.954 66 T CB 0.267 69.151 68.868 0.027 0.000 0.994 66 T HN -0.133 nan 8.240 nan 0.000 0.479 67 V N 8.271 128.015 119.914 -0.282 0.000 2.546 67 V HA 0.805 4.927 4.120 0.003 0.000 0.284 67 V C -0.747 175.210 176.094 -0.229 0.000 1.050 67 V CA -0.294 61.575 62.300 -0.719 0.000 0.981 67 V CB 0.052 31.410 31.823 -0.775 0.000 0.990 67 V HN 0.783 nan 8.190 nan 0.000 0.474 68 F N 3.221 123.005 119.950 -0.275 0.000 2.645 68 F HA 0.713 5.242 4.527 0.002 0.000 0.310 68 F C -0.219 175.460 175.800 -0.201 0.000 1.102 68 F CA -1.414 56.520 58.000 -0.110 0.000 0.952 68 F CB 1.228 40.334 39.000 0.176 0.000 1.326 68 F HN 0.464 nan 8.300 nan 0.000 0.456 69 D N 0.477 120.969 120.400 0.154 0.000 2.907 69 D HA -0.167 4.475 4.640 0.003 0.000 0.226 69 D C 1.294 177.557 176.300 -0.062 0.000 1.141 69 D CA 1.000 55.072 54.000 0.120 0.000 0.779 69 D CB -1.229 39.811 40.800 0.399 0.000 1.095 69 D HN 0.980 nan 8.370 nan 0.000 0.430 70 A N 0.311 123.062 122.820 -0.115 0.000 1.958 70 A HA -0.298 4.024 4.320 0.003 0.000 0.221 70 A C 2.055 179.638 177.584 -0.000 0.000 1.178 70 A CA 2.405 54.378 52.037 -0.106 0.000 0.642 70 A CB -0.373 18.569 19.000 -0.097 0.000 0.816 70 A HN 0.407 nan 8.150 nan 0.000 0.453 71 K N -0.216 120.215 120.400 0.050 0.000 2.211 71 K HA -0.155 4.167 4.320 0.003 0.000 0.204 71 K C 2.031 178.727 176.600 0.160 0.000 1.047 71 K CA 1.450 57.811 56.287 0.123 0.000 0.935 71 K CB -0.192 32.399 32.500 0.152 0.000 0.728 71 K HN 0.481 nan 8.250 nan 0.000 0.452 72 R N 0.063 120.682 120.500 0.199 0.000 2.193 72 R HA -0.072 4.270 4.340 0.003 0.000 0.229 72 R C 1.852 178.280 176.300 0.213 0.000 1.110 72 R CA 1.173 57.436 56.100 0.271 0.000 0.988 72 R CB -0.109 30.495 30.300 0.506 0.000 0.871 72 R HN 0.312 nan 8.270 nan 0.000 0.458 73 L N -0.225 121.081 121.223 0.137 0.000 2.470 73 L HA 0.214 4.556 4.340 0.003 0.000 0.219 73 L C 1.172 178.068 176.870 0.044 0.000 1.071 73 L CA -0.317 54.580 54.840 0.095 0.000 0.850 73 L CB 0.199 42.301 42.059 0.071 0.000 1.040 73 L HN 0.047 nan 8.230 nan 0.000 0.475 74 I N 1.075 121.669 120.570 0.040 0.000 2.826 74 I HA -0.063 4.109 4.170 0.003 0.000 0.295 74 I C 1.477 177.580 176.117 -0.023 0.000 1.213 74 I CA 1.422 62.740 61.300 0.032 0.000 1.436 74 I CB 0.598 38.641 38.000 0.072 0.000 1.348 74 I HN 0.421 nan 8.210 nan 0.000 0.570 75 G N 6.066 114.865 108.800 -0.000 0.000 3.909 75 G HA2 -0.337 3.625 3.960 0.003 0.000 0.218 75 G HA3 -0.337 3.625 3.960 0.003 0.000 0.218 75 G C 0.571 175.461 174.900 -0.016 0.000 1.404 75 G CA 0.039 45.125 45.100 -0.022 0.000 0.905 75 G HN 0.574 nan 8.290 nan 0.000 0.589 76 R N 1.780 122.263 120.500 -0.028 0.000 2.734 76 R HA 0.498 4.840 4.340 0.003 0.000 0.266 76 R C 1.076 177.387 176.300 0.019 0.000 1.044 76 R CA 0.693 56.789 56.100 -0.007 0.000 1.128 76 R CB 0.241 30.538 30.300 -0.005 0.000 1.010 76 R HN 0.799 nan 8.270 nan 0.000 0.461 77 R N 2.050 122.570 120.500 0.034 0.000 2.604 77 R HA 0.205 4.547 4.340 0.003 0.000 0.287 77 R C 0.383 176.752 176.300 0.115 0.000 0.970 77 R CA -0.744 55.397 56.100 0.069 0.000 0.946 77 R CB 0.523 30.861 30.300 0.063 0.000 1.127 77 R HN 0.535 nan 8.270 nan 0.000 0.473 78 F N 2.287 122.234 119.950 -0.005 0.000 2.138 78 F HA -0.443 4.085 4.527 0.003 0.000 0.290 78 F C 1.897 177.706 175.800 0.015 0.000 1.133 78 F CA 2.899 60.904 58.000 0.008 0.000 1.280 78 F CB -0.028 38.967 39.000 -0.008 0.000 0.924 78 F HN 0.897 nan 8.300 nan 0.000 0.528 79 D N 0.144 120.787 120.400 0.406 0.000 2.348 79 D HA -0.106 4.536 4.640 0.003 0.000 0.248 79 D C -0.254 176.105 176.300 0.098 0.000 1.142 79 D CA 0.305 54.462 54.000 0.261 0.000 0.904 79 D CB -1.227 39.723 40.800 0.249 0.000 0.901 79 D HN 0.338 nan 8.370 nan 0.000 0.523 80 D N -0.368 120.065 120.400 0.055 0.000 2.350 80 D HA 0.305 4.947 4.640 0.003 0.000 0.249 80 D C 1.204 177.500 176.300 -0.006 0.000 1.119 80 D CA 0.004 54.016 54.000 0.020 0.000 0.886 80 D CB 1.609 42.417 40.800 0.013 0.000 1.195 80 D HN 0.073 nan 8.370 nan 0.000 0.437 81 A N 2.835 125.652 122.820 -0.005 0.000 1.902 81 A HA -0.142 4.180 4.320 0.003 0.000 0.217 81 A C 2.181 179.750 177.584 -0.025 0.000 1.181 81 A CA 1.235 53.262 52.037 -0.015 0.000 0.623 81 A CB -0.672 18.323 19.000 -0.010 0.000 0.818 81 A HN 0.527 nan 8.150 nan 0.000 0.443 82 V N -0.299 119.604 119.914 -0.019 0.000 2.828 82 V HA -0.201 3.921 4.120 0.003 0.000 0.260 82 V C 2.364 178.453 176.094 -0.010 0.000 1.101 82 V CA 1.746 64.038 62.300 -0.014 0.000 1.123 82 V CB -0.563 31.247 31.823 -0.022 0.000 0.704 82 V HN 0.397 nan 8.190 nan 0.000 0.493 83 V N -1.214 118.683 119.914 -0.029 0.000 2.374 83 V HA -0.123 3.999 4.120 0.003 0.000 0.241 83 V C 2.480 178.502 176.094 -0.120 0.000 1.034 83 V CA 1.137 63.408 62.300 -0.048 0.000 1.037 83 V CB -0.483 31.288 31.823 -0.087 0.000 0.682 83 V HN 0.407 nan 8.190 nan 0.000 0.463 84 Q N 0.362 120.090 119.800 -0.119 0.000 2.133 84 Q HA -0.207 4.134 4.340 0.003 0.000 0.208 84 Q C 2.470 178.386 176.000 -0.141 0.000 0.991 84 Q CA 2.256 57.982 55.803 -0.129 0.000 0.867 84 Q CB -0.794 27.900 28.738 -0.075 0.000 0.911 84 Q HN 0.605 nan 8.270 nan 0.000 0.417 85 S N 1.073 116.701 115.700 -0.118 0.000 2.355 85 S HA -0.115 4.356 4.470 0.003 0.000 0.222 85 S C 1.410 175.855 174.600 -0.259 0.000 1.031 85 S CA 1.194 59.309 58.200 -0.142 0.000 0.993 85 S CB -0.198 62.947 63.200 -0.091 0.000 0.859 85 S HN 0.350 nan 8.310 nan 0.000 0.453 86 D N 0.853 121.074 120.400 -0.299 0.000 2.263 86 D HA -0.011 4.631 4.640 0.003 0.000 0.208 86 D C 1.766 177.320 176.300 -1.245 0.000 0.971 86 D CA 0.767 54.413 54.000 -0.591 0.000 0.867 86 D CB -0.078 40.560 40.800 -0.269 0.000 0.929 86 D HN 0.288 nan 8.370 nan 0.000 0.492 87 M N -0.481 118.709 119.600 -0.684 0.000 2.191 87 M HA -0.030 4.452 4.480 0.003 0.000 0.262 87 M C 1.234 177.303 176.300 -0.386 0.000 1.083 87 M CA 0.983 56.018 55.300 -0.442 0.000 1.154 87 M CB 0.137 32.627 32.600 -0.182 0.000 1.344 87 M HN -0.268 nan 8.290 nan 0.000 0.431 88 K N -0.401 119.827 120.400 -0.287 0.000 2.627 88 K HA 0.010 4.332 4.320 0.003 0.000 0.212 88 K C 1.083 177.478 176.600 -0.342 0.000 1.041 88 K CA 0.037 56.164 56.287 -0.266 0.000 1.205 88 K CB -0.172 32.215 32.500 -0.189 0.000 0.936 88 K HN 0.335 nan 8.250 nan 0.000 0.489 89 H N -0.997 117.743 119.070 -0.550 0.000 2.551 89 H HA 0.001 4.559 4.556 0.004 0.000 0.266 89 H C -0.160 174.924 175.328 -0.407 0.000 0.964 89 H CA 0.402 56.156 56.048 -0.492 0.000 1.180 89 H CB 0.457 29.903 29.762 -0.528 0.000 1.408 89 H HN 0.182 nan 8.280 nan 0.000 0.563 90 W N 1.881 123.001 121.300 -0.299 0.000 2.516 90 W HA 0.248 4.909 4.660 0.002 0.000 0.343 90 W C -1.778 174.346 176.519 -0.659 0.000 1.094 90 W CA -2.781 54.180 57.345 -0.640 0.000 1.250 90 W CB 0.325 29.000 29.460 -1.309 0.000 1.308 90 W HN -0.031 nan 8.180 nan 0.000 0.588 91 P HA 0.088 nan 4.420 nan 0.000 0.235 91 P C -0.946 176.386 177.300 0.052 0.000 1.725 91 P CA 0.335 63.411 63.100 -0.041 0.000 0.894 91 P CB -0.586 31.198 31.700 0.141 0.000 1.704 92 F N -3.164 116.823 119.950 0.062 0.000 2.685 92 F HA 0.730 5.258 4.527 0.002 0.000 0.315 92 F C -0.696 175.147 175.800 0.072 0.000 1.126 92 F CA -2.068 55.960 58.000 0.046 0.000 0.950 92 F CB 0.587 39.581 39.000 -0.010 0.000 1.360 92 F HN -0.386 nan 8.300 nan 0.000 0.469 93 M N 2.438 122.225 119.600 0.312 0.000 2.149 93 M HA 0.552 5.034 4.480 0.003 0.000 0.342 93 M C -1.123 175.328 176.300 0.252 0.000 1.068 93 M CA -1.420 54.010 55.300 0.216 0.000 0.991 93 M CB 1.432 34.119 32.600 0.146 0.000 1.596 93 M HN 0.522 nan 8.290 nan 0.000 0.439 94 V N 5.022 125.082 119.914 0.244 0.000 2.427 94 V HA 0.667 4.789 4.120 0.003 0.000 0.286 94 V C -0.319 175.960 176.094 0.308 0.000 1.034 94 V CA -0.563 61.885 62.300 0.247 0.000 0.893 94 V CB 1.902 33.863 31.823 0.230 0.000 0.982 94 V HN 0.681 nan 8.190 nan 0.000 0.452 95 V N 4.697 124.782 119.914 0.285 0.000 3.158 95 V HA 0.595 4.717 4.120 0.003 0.000 0.315 95 V C -0.412 175.808 176.094 0.210 0.000 1.148 95 V CA -0.844 61.612 62.300 0.260 0.000 1.042 95 V CB 2.536 34.421 31.823 0.103 0.000 1.101 95 V HN 0.902 nan 8.190 nan 0.000 0.448 96 N N 1.866 120.482 118.700 -0.141 0.000 2.399 96 N HA 0.272 5.014 4.740 0.003 0.000 0.295 96 N C -1.524 173.875 175.510 -0.185 0.000 1.048 96 N CA -0.249 52.607 53.050 -0.323 0.000 0.886 96 N CB 1.664 39.634 38.487 -0.861 0.000 1.185 96 N HN 0.765 nan 8.380 nan 0.000 0.487 97 D N 2.628 122.935 120.400 -0.154 0.000 2.464 97 D HA 0.281 4.923 4.640 0.003 0.000 0.243 97 D C -0.411 175.825 176.300 -0.106 0.000 1.104 97 D CA -0.297 53.631 54.000 -0.121 0.000 0.883 97 D CB 0.422 41.149 40.800 -0.122 0.000 1.050 97 D HN 0.714 nan 8.370 nan 0.000 0.524 98 A N 3.061 125.827 122.820 -0.090 0.000 2.560 98 A HA -0.064 4.258 4.320 0.003 0.000 0.299 98 A C 1.468 179.019 177.584 -0.055 0.000 1.484 98 A CA 1.793 53.794 52.037 -0.060 0.000 0.749 98 A CB -1.863 17.123 19.000 -0.023 0.000 1.072 98 A HN 1.406 nan 8.150 nan 0.000 0.426 99 G N -1.409 107.342 108.800 -0.082 0.000 2.527 99 G HA2 -0.281 3.681 3.960 0.003 0.000 0.218 99 G HA3 -0.281 3.681 3.960 0.003 0.000 0.218 99 G C 0.403 175.294 174.900 -0.015 0.000 1.177 99 G CA 1.042 46.114 45.100 -0.046 0.000 0.695 99 G HN 1.505 nan 8.290 nan 0.000 0.517 100 R N 2.301 122.774 120.500 -0.045 0.000 2.528 100 R HA 0.612 4.953 4.340 0.003 0.000 0.271 100 R C -2.367 173.910 176.300 -0.038 0.000 1.056 100 R CA -1.369 54.706 56.100 -0.043 0.000 1.117 100 R CB 1.469 31.698 30.300 -0.118 0.000 1.085 100 R HN 0.266 nan 8.270 nan 0.000 0.530 101 P HA 0.310 nan 4.420 nan 0.000 0.289 101 P C -1.763 175.489 177.300 -0.079 0.000 1.293 101 P CA -0.611 62.594 63.100 0.176 0.000 0.897 101 P CB 1.672 33.527 31.700 0.258 0.000 1.166 102 K N -0.417 119.974 120.400 -0.015 0.000 2.409 102 K HA 0.622 4.944 4.320 0.003 0.000 0.252 102 K C -0.790 175.863 176.600 0.088 0.000 1.036 102 K CA -1.110 55.170 56.287 -0.011 0.000 0.871 102 K CB 1.386 33.864 32.500 -0.035 0.000 1.374 102 K HN 0.222 nan 8.250 nan 0.000 0.459 103 V N -1.450 118.529 119.914 0.108 0.000 2.407 103 V HA 0.369 4.491 4.120 0.003 0.000 0.278 103 V C -0.382 175.785 176.094 0.122 0.000 1.037 103 V CA -0.693 61.668 62.300 0.101 0.000 0.900 103 V CB 0.955 32.773 31.823 -0.010 0.000 0.983 103 V HN 0.847 nan 8.190 nan 0.000 0.459 104 Q N 3.345 123.220 119.800 0.124 0.000 2.290 104 Q HA 0.744 5.086 4.340 0.003 0.000 0.259 104 Q C -0.729 175.337 176.000 0.111 0.000 0.941 104 Q CA -0.573 55.283 55.803 0.088 0.000 0.912 104 Q CB 1.935 30.725 28.738 0.086 0.000 1.244 104 Q HN 1.089 nan 8.270 nan 0.000 0.441 105 V N 0.044 120.006 119.914 0.079 0.000 3.181 105 V HA 0.602 4.724 4.120 0.003 0.000 0.308 105 V C -1.142 175.008 176.094 0.093 0.000 1.214 105 V CA -1.028 61.345 62.300 0.121 0.000 1.053 105 V CB 2.317 34.249 31.823 0.181 0.000 1.069 105 V HN 0.675 nan 8.190 nan 0.000 0.441 106 E N 1.703 121.993 120.200 0.150 0.000 2.101 106 E HA 0.376 4.728 4.350 0.003 0.000 0.260 106 E C -2.033 174.707 176.600 0.233 0.000 0.897 106 E CA -0.178 56.307 56.400 0.141 0.000 0.744 106 E CB 1.700 31.469 29.700 0.115 0.000 1.140 106 E HN 0.745 nan 8.360 nan 0.000 0.419 107 Y N 2.906 123.229 120.300 0.037 0.000 2.328 107 Y HA 0.164 4.716 4.550 0.003 0.000 0.333 107 Y C 0.025 175.958 175.900 0.055 0.000 0.958 107 Y CA -1.280 56.864 58.100 0.073 0.000 1.167 107 Y CB 0.552 39.011 38.460 -0.002 0.000 1.151 107 Y HN 0.436 nan 8.280 nan 0.000 0.470 108 K N 4.764 125.045 120.400 -0.199 0.000 3.244 108 K HA -0.206 4.115 4.320 0.003 0.000 0.270 108 K C 0.872 177.408 176.600 -0.106 0.000 1.016 108 K CA 0.820 56.961 56.287 -0.242 0.000 0.754 108 K CB -1.704 30.508 32.500 -0.480 0.000 1.326 108 K HN 1.318 nan 8.250 nan 0.000 0.465 109 G N -0.435 108.348 108.800 -0.029 0.000 2.196 109 G HA2 -0.343 3.619 3.960 0.003 0.000 0.268 109 G HA3 -0.343 3.619 3.960 0.003 0.000 0.268 109 G C 0.110 175.006 174.900 -0.006 0.000 0.975 109 G CA 1.053 46.148 45.100 -0.008 0.000 0.648 109 G HN 0.490 nan 8.290 nan 0.000 0.538 110 E N -0.284 119.910 120.200 -0.010 0.000 2.239 110 E HA 0.546 4.898 4.350 0.003 0.000 0.261 110 E C -0.426 176.182 176.600 0.014 0.000 1.016 110 E CA -0.274 56.122 56.400 -0.007 0.000 0.882 110 E CB 1.158 30.843 29.700 -0.024 0.000 1.190 110 E HN 0.072 nan 8.360 nan 0.000 0.415 111 T N 2.472 117.023 114.554 -0.005 0.000 2.874 111 T HA 0.328 4.680 4.350 0.003 0.000 0.321 111 T C -0.033 174.634 174.700 -0.054 0.000 1.075 111 T CA -0.593 61.500 62.100 -0.011 0.000 0.966 111 T CB 0.568 69.431 68.868 -0.008 0.000 1.001 111 T HN 0.068 nan 8.240 nan 0.000 0.476 112 K N 1.603 121.950 120.400 -0.090 0.000 2.316 112 K HA 0.831 5.153 4.320 0.003 0.000 0.234 112 K C -0.211 176.185 176.600 -0.340 0.000 1.054 112 K CA -0.872 55.267 56.287 -0.246 0.000 0.879 112 K CB 2.051 34.372 32.500 -0.299 0.000 1.252 112 K HN 0.610 nan 8.250 nan 0.000 0.471 113 S N -0.231 115.096 115.700 -0.623 0.000 2.651 113 S HA 0.795 5.267 4.470 0.003 0.000 0.279 113 S C -1.219 172.830 174.600 -0.919 0.000 1.148 113 S CA -0.911 57.008 58.200 -0.468 0.000 0.837 113 S CB 1.016 64.108 63.200 -0.180 0.000 1.138 113 S HN 0.413 nan 8.310 nan 0.000 0.478 114 F N -0.320 119.660 119.950 0.051 0.000 2.623 114 F HA 0.373 4.901 4.527 0.002 0.000 0.323 114 F C -0.903 175.032 175.800 0.225 0.000 1.158 114 F CA -0.939 57.126 58.000 0.110 0.000 1.030 114 F CB 0.924 39.921 39.000 -0.005 0.000 1.280 114 F HN 0.646 nan 8.300 nan 0.000 0.474 115 Y N 3.339 123.729 120.300 0.149 0.000 2.480 115 Y HA 0.072 4.624 4.550 0.003 0.000 0.338 115 Y C -1.346 174.609 175.900 0.092 0.000 1.220 115 Y CA -1.487 56.672 58.100 0.098 0.000 1.430 115 Y CB 0.422 38.925 38.460 0.072 0.000 1.311 115 Y HN 0.401 nan 8.280 nan 0.000 0.575 116 P HA -0.268 nan 4.420 nan 0.000 0.214 116 P C 0.939 178.300 177.300 0.102 0.000 1.163 116 P CA 2.238 65.397 63.100 0.098 0.000 0.889 116 P CB 0.036 31.775 31.700 0.064 0.000 0.790 117 E N 0.102 120.379 120.200 0.129 0.000 2.339 117 E HA -0.241 4.111 4.350 0.003 0.000 0.201 117 E C 1.471 178.121 176.600 0.083 0.000 1.015 117 E CA 1.175 57.637 56.400 0.103 0.000 0.841 117 E CB -0.755 29.012 29.700 0.111 0.000 0.754 117 E HN 0.458 nan 8.360 nan 0.000 0.508 118 E N 0.991 121.257 120.200 0.111 0.000 2.079 118 E HA -0.045 4.307 4.350 0.003 0.000 0.191 118 E C 2.366 178.974 176.600 0.013 0.000 0.961 118 E CA 0.738 57.185 56.400 0.080 0.000 0.823 118 E CB -0.044 29.752 29.700 0.160 0.000 0.789 118 E HN 0.053 nan 8.360 nan 0.000 0.459 119 V N 1.568 121.490 119.914 0.014 0.000 2.250 119 V HA -0.298 3.824 4.120 0.003 0.000 0.250 119 V C 2.354 178.404 176.094 -0.074 0.000 1.060 119 V CA 2.162 64.419 62.300 -0.071 0.000 1.030 119 V CB -0.498 31.276 31.823 -0.082 0.000 0.643 119 V HN 0.209 nan 8.190 nan 0.000 0.445 120 S N -0.563 115.117 115.700 -0.034 0.000 2.453 120 S HA -0.146 4.326 4.470 0.003 0.000 0.231 120 S C 2.228 176.814 174.600 -0.024 0.000 1.005 120 S CA 1.369 59.552 58.200 -0.029 0.000 0.949 120 S CB -0.287 62.913 63.200 0.000 0.000 0.774 120 S HN 0.780 nan 8.310 nan 0.000 0.510 121 S N 1.693 117.386 115.700 -0.012 0.000 2.368 121 S HA -0.090 4.382 4.470 0.003 0.000 0.224 121 S C 1.947 176.525 174.600 -0.037 0.000 1.029 121 S CA 1.036 59.228 58.200 -0.013 0.000 0.988 121 S CB -0.418 62.783 63.200 0.002 0.000 0.838 121 S HN 0.456 nan 8.310 nan 0.000 0.462 122 M N 0.776 120.339 119.600 -0.062 0.000 2.106 122 M HA -0.120 4.362 4.480 0.003 0.000 0.259 122 M C 2.255 178.499 176.300 -0.094 0.000 1.068 122 M CA 1.768 57.012 55.300 -0.094 0.000 1.100 122 M CB -0.812 31.694 32.600 -0.157 0.000 1.351 122 M HN 0.306 nan 8.290 nan 0.000 0.404 123 V N 0.714 120.573 119.914 -0.092 0.000 2.261 123 V HA -0.278 3.844 4.120 0.003 0.000 0.246 123 V C 2.307 178.367 176.094 -0.057 0.000 1.047 123 V CA 1.754 64.004 62.300 -0.083 0.000 1.015 123 V CB -0.707 31.066 31.823 -0.083 0.000 0.642 123 V HN 0.467 nan 8.190 nan 0.000 0.446 124 L N 0.021 121.217 121.223 -0.044 0.000 2.129 124 L HA -0.231 4.111 4.340 0.003 0.000 0.212 124 L C 2.471 179.326 176.870 -0.026 0.000 1.087 124 L CA 2.007 56.829 54.840 -0.030 0.000 0.757 124 L CB -0.852 41.194 42.059 -0.021 0.000 0.896 124 L HN 0.422 nan 8.230 nan 0.000 0.434 125 T N -1.670 112.867 114.554 -0.029 0.000 3.014 125 T HA -0.137 4.215 4.350 0.003 0.000 0.263 125 T C 1.873 176.559 174.700 -0.024 0.000 1.078 125 T CA 0.701 62.788 62.100 -0.022 0.000 1.135 125 T CB 0.070 68.926 68.868 -0.020 0.000 0.895 125 T HN 0.239 nan 8.240 nan 0.000 0.480 126 K N 0.652 121.031 120.400 -0.035 0.000 2.296 126 K HA 0.045 4.367 4.320 0.003 0.000 0.200 126 K C 2.059 178.645 176.600 -0.023 0.000 1.048 126 K CA 0.507 56.776 56.287 -0.030 0.000 0.966 126 K CB -0.023 32.454 32.500 -0.038 0.000 0.754 126 K HN 0.154 nan 8.250 nan 0.000 0.466 127 M N 1.007 120.592 119.600 -0.026 0.000 2.086 127 M HA -0.157 4.325 4.480 0.003 0.000 0.261 127 M C 2.083 178.376 176.300 -0.012 0.000 1.067 127 M CA 1.574 56.862 55.300 -0.021 0.000 1.116 127 M CB -0.888 31.698 32.600 -0.023 0.000 1.348 127 M HN 0.100 nan 8.290 nan 0.000 0.407 128 K N 0.738 121.132 120.400 -0.011 0.000 2.001 128 K HA -0.204 4.118 4.320 0.003 0.000 0.214 128 K C 1.878 178.481 176.600 0.004 0.000 1.050 128 K CA 1.902 58.187 56.287 -0.002 0.000 0.934 128 K CB -0.050 32.448 32.500 -0.003 0.000 0.718 128 K HN 0.353 nan 8.250 nan 0.000 0.443 129 E N 0.382 120.583 120.200 0.001 0.000 2.048 129 E HA -0.241 4.111 4.350 0.003 0.000 0.202 129 E C 2.059 178.668 176.600 0.016 0.000 1.021 129 E CA 1.837 58.241 56.400 0.007 0.000 0.825 129 E CB -0.277 29.423 29.700 0.001 0.000 0.756 129 E HN 0.383 nan 8.360 nan 0.000 0.454 130 I N 0.747 121.322 120.570 0.008 0.000 2.800 130 I HA -0.246 3.926 4.170 0.003 0.000 0.266 130 I C 2.211 178.341 176.117 0.023 0.000 1.249 130 I CA 0.557 61.864 61.300 0.011 0.000 1.458 130 I CB -0.135 37.861 38.000 -0.006 0.000 1.093 130 I HN 0.120 nan 8.210 nan 0.000 0.466 131 A N -0.030 122.805 122.820 0.026 0.000 1.943 131 A HA -0.059 4.263 4.320 0.003 0.000 0.213 131 A C 2.173 179.813 177.584 0.093 0.000 1.181 131 A CA 0.609 52.677 52.037 0.051 0.000 0.653 131 A CB -0.215 18.801 19.000 0.028 0.000 0.833 131 A HN 0.334 nan 8.150 nan 0.000 0.451 132 E N -0.071 120.163 120.200 0.058 0.000 2.274 132 E HA -0.027 4.325 4.350 0.003 0.000 0.194 132 E C 2.076 178.708 176.600 0.053 0.000 0.996 132 E CA 0.668 57.097 56.400 0.048 0.000 0.840 132 E CB -0.122 29.594 29.700 0.028 0.000 0.772 132 E HN 0.607 nan 8.360 nan 0.000 0.491 133 A N 0.352 123.213 122.820 0.069 0.000 1.970 133 A HA -0.145 4.177 4.320 0.003 0.000 0.216 133 A C 1.873 179.514 177.584 0.096 0.000 1.170 133 A CA 0.846 52.923 52.037 0.065 0.000 0.645 133 A CB -0.347 18.688 19.000 0.059 0.000 0.816 133 A HN 0.393 nan 8.150 nan 0.000 0.447 134 Y N -0.127 120.168 120.300 -0.010 0.000 2.205 134 Y HA 0.108 4.660 4.550 0.003 0.000 0.292 134 Y C 1.854 177.746 175.900 -0.014 0.000 1.119 134 Y CA 1.261 59.354 58.100 -0.012 0.000 1.117 134 Y CB -0.325 38.126 38.460 -0.015 0.000 1.037 134 Y HN 0.116 nan 8.280 nan 0.000 0.510 135 L N 0.033 121.300 121.223 0.073 0.000 2.129 135 L HA -0.178 4.164 4.340 0.003 0.000 0.212 135 L C 2.167 178.969 176.870 -0.114 0.000 1.087 135 L CA 1.785 56.589 54.840 -0.060 0.000 0.757 135 L CB -0.841 41.264 42.059 0.077 0.000 0.896 135 L HN 0.774 nan 8.230 nan 0.000 0.434 136 G N -0.749 108.011 108.800 -0.067 0.000 2.358 136 G HA2 -0.271 3.691 3.960 0.003 0.000 0.224 136 G HA3 -0.271 3.691 3.960 0.003 0.000 0.224 136 G C 0.437 175.323 174.900 -0.023 0.000 1.073 136 G CA 0.359 45.427 45.100 -0.054 0.000 0.635 136 G HN 0.408 nan 8.290 nan 0.000 0.509 137 K N 0.288 120.680 120.400 -0.013 0.000 2.267 137 K HA 0.703 5.025 4.320 0.003 0.000 0.236 137 K C -0.823 175.782 176.600 0.008 0.000 1.030 137 K CA -0.509 55.777 56.287 -0.003 0.000 0.930 137 K CB 0.914 33.413 32.500 -0.002 0.000 1.182 137 K HN 0.010 nan 8.250 nan 0.000 0.474 138 T N 1.668 116.227 114.554 0.008 0.000 2.743 138 T HA 0.221 4.573 4.350 0.003 0.000 0.293 138 T C -0.333 174.374 174.700 0.013 0.000 0.945 138 T CA -0.739 61.368 62.100 0.011 0.000 1.030 138 T CB 0.479 69.352 68.868 0.008 0.000 0.912 138 T HN 0.434 nan 8.240 nan 0.000 0.483 139 V N 2.860 122.784 119.914 0.016 0.000 2.407 139 V HA 0.548 4.670 4.120 0.003 0.000 0.278 139 V C 0.558 176.658 176.094 0.011 0.000 1.037 139 V CA -0.292 62.017 62.300 0.016 0.000 0.900 139 V CB 1.235 33.070 31.823 0.020 0.000 0.983 139 V HN 0.828 nan 8.190 nan 0.000 0.459 140 T N 3.293 117.853 114.554 0.010 0.000 2.955 140 T HA 0.226 4.578 4.350 0.003 0.000 0.251 140 T C 0.580 175.285 174.700 0.007 0.000 1.002 140 T CA 0.235 62.339 62.100 0.008 0.000 0.970 140 T CB -0.080 68.792 68.868 0.007 0.000 1.091 140 T HN 0.697 nan 8.240 nan 0.000 0.495 141 N N 1.325 120.030 118.700 0.009 0.000 2.430 141 N HA 0.687 5.428 4.740 0.003 0.000 0.292 141 N C -0.942 174.572 175.510 0.007 0.000 1.051 141 N CA -0.110 52.945 53.050 0.009 0.000 0.917 141 N CB 1.222 39.716 38.487 0.012 0.000 1.164 141 N HN 0.354 nan 8.380 nan 0.000 0.484 142 A N 1.109 123.931 122.820 0.002 0.000 2.586 142 A HA 0.600 4.922 4.320 0.003 0.000 0.291 142 A C -1.743 175.835 177.584 -0.010 0.000 1.062 142 A CA -0.545 51.490 52.037 -0.003 0.000 0.666 142 A CB 0.828 19.825 19.000 -0.005 0.000 1.281 142 A HN 0.363 nan 8.150 nan 0.000 0.421 143 V N 0.931 120.834 119.914 -0.018 0.000 2.604 143 V HA 0.705 4.827 4.120 0.003 0.000 0.305 143 V C -0.141 175.929 176.094 -0.040 0.000 1.043 143 V CA -0.290 61.992 62.300 -0.029 0.000 0.888 143 V CB 1.560 33.363 31.823 -0.033 0.000 0.995 143 V HN 1.471 nan 8.190 nan 0.000 0.429 144 V N 1.555 121.439 119.914 -0.050 0.000 2.960 144 V HA 0.971 5.092 4.120 0.003 0.000 0.315 144 V C -0.147 175.889 176.094 -0.097 0.000 1.087 144 V CA -0.534 61.730 62.300 -0.060 0.000 0.982 144 V CB 2.045 33.840 31.823 -0.047 0.000 1.039 144 V HN 0.920 nan 8.190 nan 0.000 0.437 145 T N 0.124 114.605 114.554 -0.121 0.000 2.912 145 T HA 0.906 5.258 4.350 0.003 0.000 0.288 145 T C -0.426 174.099 174.700 -0.291 0.000 1.030 145 T CA -0.297 61.697 62.100 -0.176 0.000 1.020 145 T CB 1.549 70.332 68.868 -0.142 0.000 1.056 145 T HN 2.121 nan 8.240 nan 0.000 0.480 146 V N -1.832 117.824 119.914 -0.428 0.000 3.048 146 V HA 0.739 4.861 4.120 0.003 0.000 0.303 146 V C -3.284 172.351 176.094 -0.764 0.000 1.214 146 V CA -2.706 59.086 62.300 -0.847 0.000 0.984 146 V CB 1.505 32.473 31.823 -1.424 0.000 1.054 146 V HN 0.704 nan 8.190 nan 0.000 0.430 147 P HA 0.425 nan 4.420 nan 0.000 0.288 147 P C 0.805 177.926 177.300 -0.297 0.000 1.291 147 P CA 0.652 63.455 63.100 -0.495 0.000 0.766 147 P CB 0.700 32.107 31.700 -0.488 0.000 1.242 148 A N -0.087 122.665 122.820 -0.113 0.000 1.897 148 A HA -0.171 4.151 4.320 0.003 0.000 0.215 148 A C 1.787 179.436 177.584 0.107 0.000 1.181 148 A CA 1.562 53.610 52.037 0.018 0.000 0.620 148 A CB -2.005 17.031 19.000 0.061 0.000 0.821 148 A HN 0.725 nan 8.150 nan 0.000 0.443 149 Y N -2.981 117.417 120.300 0.164 0.000 2.688 149 Y HA 0.371 4.923 4.550 0.003 0.000 0.311 149 Y C 0.054 176.005 175.900 0.086 0.000 1.185 149 Y CA -1.032 57.125 58.100 0.095 0.000 1.336 149 Y CB -1.102 37.376 38.460 0.030 0.000 1.015 149 Y HN 0.088 nan 8.280 nan 0.000 0.522 150 F N 3.163 122.988 119.950 -0.208 0.000 2.399 150 F HA 0.254 4.783 4.527 0.003 0.000 0.342 150 F C 0.353 176.122 175.800 -0.052 0.000 1.106 150 F CA -1.072 56.840 58.000 -0.146 0.000 1.196 150 F CB 0.634 39.513 39.000 -0.202 0.000 1.163 150 F HN 0.191 nan 8.300 nan 0.000 0.547 151 N N -0.092 118.649 118.700 0.068 0.000 2.906 151 N HA 0.290 5.032 4.740 0.003 0.000 0.327 151 N C -0.004 175.547 175.510 0.069 0.000 1.344 151 N CA -0.688 52.395 53.050 0.054 0.000 0.823 151 N CB 0.242 38.738 38.487 0.015 0.000 1.351 151 N HN 0.271 nan 8.380 nan 0.000 0.604 152 D N -0.787 119.641 120.400 0.048 0.000 2.178 152 D HA -0.100 4.542 4.640 0.003 0.000 0.201 152 D C 1.470 177.798 176.300 0.046 0.000 0.980 152 D CA 1.031 55.059 54.000 0.047 0.000 0.842 152 D CB -0.250 40.571 40.800 0.034 0.000 0.948 152 D HN 0.460 nan 8.370 nan 0.000 0.472 153 S N -0.140 115.578 115.700 0.030 0.000 2.356 153 S HA -0.171 4.301 4.470 0.003 0.000 0.223 153 S C 1.827 176.440 174.600 0.021 0.000 1.032 153 S CA 1.208 59.420 58.200 0.020 0.000 1.005 153 S CB 0.014 63.217 63.200 0.004 0.000 0.867 153 S HN 0.284 nan 8.310 nan 0.000 0.449 154 Q N 0.271 120.069 119.800 -0.004 0.000 2.049 154 Q HA 0.002 4.344 4.340 0.003 0.000 0.198 154 Q C 2.503 178.615 176.000 0.186 0.000 0.971 154 Q CA 0.994 56.791 55.803 -0.011 0.000 0.833 154 Q CB -0.190 28.321 28.738 -0.378 0.000 0.896 154 Q HN 0.433 nan 8.270 nan 0.000 0.434 155 R N 0.722 121.365 120.500 0.238 0.000 2.082 155 R HA -0.218 4.124 4.340 0.003 0.000 0.234 155 R C 2.393 178.754 176.300 0.102 0.000 1.136 155 R CA 1.701 57.911 56.100 0.183 0.000 0.935 155 R CB -0.434 29.935 30.300 0.116 0.000 0.842 155 R HN 0.167 nan 8.270 nan 0.000 0.430 156 Q N 0.916 120.761 119.800 0.075 0.000 2.173 156 Q HA -0.200 4.142 4.340 0.003 0.000 0.208 156 Q C 1.852 177.889 176.000 0.061 0.000 0.989 156 Q CA 2.218 58.054 55.803 0.055 0.000 0.872 156 Q CB -0.307 28.459 28.738 0.046 0.000 0.909 156 Q HN 0.401 nan 8.270 nan 0.000 0.420 157 A N 0.235 123.100 122.820 0.074 0.000 1.841 157 A HA -0.001 4.321 4.320 0.003 0.000 0.214 157 A C 2.358 179.990 177.584 0.081 0.000 1.195 157 A CA 2.055 54.139 52.037 0.077 0.000 0.611 157 A CB -1.441 17.605 19.000 0.077 0.000 0.835 157 A HN 0.572 nan 8.150 nan 0.000 0.443 158 A N -0.372 122.511 122.820 0.105 0.000 1.927 158 A HA -0.266 4.056 4.320 0.003 0.000 0.220 158 A C 2.140 179.752 177.584 0.046 0.000 1.185 158 A CA 2.259 54.348 52.037 0.085 0.000 0.639 158 A CB -0.589 18.469 19.000 0.098 0.000 0.820 158 A HN 0.550 nan 8.150 nan 0.000 0.451 159 K N -0.739 119.685 120.400 0.041 0.000 2.044 159 K HA -0.216 4.106 4.320 0.003 0.000 0.210 159 K C 1.625 178.241 176.600 0.026 0.000 1.049 159 K CA 1.736 58.038 56.287 0.024 0.000 0.927 159 K CB -0.264 32.249 32.500 0.023 0.000 0.713 159 K HN 0.474 nan 8.250 nan 0.000 0.443 160 D N 0.029 120.451 120.400 0.036 0.000 2.149 160 D HA -0.172 4.470 4.640 0.003 0.000 0.198 160 D C 1.715 178.033 176.300 0.031 0.000 0.990 160 D CA 1.260 55.281 54.000 0.034 0.000 0.839 160 D CB -0.091 40.736 40.800 0.046 0.000 0.948 160 D HN 0.302 nan 8.370 nan 0.000 0.460 161 A N 0.825 123.666 122.820 0.036 0.000 1.908 161 A HA -0.088 4.234 4.320 0.003 0.000 0.218 161 A C 2.384 179.977 177.584 0.014 0.000 1.181 161 A CA 2.197 54.251 52.037 0.028 0.000 0.627 161 A CB -0.968 18.052 19.000 0.033 0.000 0.818 161 A HN 0.323 nan 8.150 nan 0.000 0.445 162 G N -1.283 107.523 108.800 0.011 0.000 2.394 162 G HA2 -0.064 3.898 3.960 0.003 0.000 0.215 162 G HA3 -0.064 3.898 3.960 0.003 0.000 0.215 162 G C 1.568 176.470 174.900 0.005 0.000 1.165 162 G CA 1.555 46.657 45.100 0.003 0.000 0.784 162 G HN 0.434 nan 8.290 nan 0.000 0.535 163 T N 2.074 116.634 114.554 0.009 0.000 2.580 163 T HA -0.181 4.171 4.350 0.003 0.000 0.265 163 T C 2.397 177.102 174.700 0.007 0.000 1.063 163 T CA 1.609 63.714 62.100 0.008 0.000 1.170 163 T CB -0.336 68.538 68.868 0.012 0.000 0.863 163 T HN 0.331 nan 8.240 nan 0.000 0.418 164 I N 1.905 122.480 120.570 0.009 0.000 2.286 164 I HA -0.112 4.060 4.170 0.003 0.000 0.248 164 I C 2.995 179.115 176.117 0.004 0.000 1.115 164 I CA 1.069 62.373 61.300 0.006 0.000 1.392 164 I CB -0.815 37.190 38.000 0.009 0.000 1.065 164 I HN 0.168 nan 8.210 nan 0.000 0.418 165 A N 0.693 123.515 122.820 0.002 0.000 2.042 165 A HA -0.066 4.256 4.320 0.003 0.000 0.222 165 A C 2.189 179.772 177.584 -0.001 0.000 1.167 165 A CA 2.136 54.171 52.037 -0.003 0.000 0.649 165 A CB -0.935 18.062 19.000 -0.005 0.000 0.809 165 A HN 0.711 nan 8.150 nan 0.000 0.457 166 G N -2.745 106.056 108.800 0.002 0.000 2.316 166 G HA2 -0.141 3.821 3.960 0.003 0.000 0.203 166 G HA3 -0.141 3.821 3.960 0.003 0.000 0.203 166 G C 0.189 175.091 174.900 0.003 0.000 0.999 166 G CA 0.002 45.103 45.100 0.003 0.000 0.649 166 G HN 0.394 nan 8.290 nan 0.000 0.489 167 L N 1.072 122.296 121.223 0.002 0.000 2.452 167 L HA 0.428 4.770 4.340 0.003 0.000 0.267 167 L C 0.399 177.271 176.870 0.002 0.000 1.188 167 L CA -0.436 54.405 54.840 0.001 0.000 0.821 167 L CB 0.960 43.018 42.059 -0.001 0.000 1.102 167 L HN 0.282 nan 8.230 nan 0.000 0.470 168 N N 1.367 120.069 118.700 0.003 0.000 2.469 168 N HA 0.256 4.998 4.740 0.003 0.000 0.253 168 N C -0.783 174.728 175.510 0.001 0.000 0.970 168 N CA -0.617 52.435 53.050 0.003 0.000 0.940 168 N CB 1.349 39.839 38.487 0.005 0.000 1.128 168 N HN 0.284 nan 8.380 nan 0.000 0.503 169 V N 3.708 123.622 119.914 0.000 0.000 2.313 169 V HA 0.196 4.318 4.120 0.003 0.000 0.252 169 V C 1.717 177.809 176.094 -0.005 0.000 1.112 169 V CA -0.414 61.883 62.300 -0.004 0.000 0.984 169 V CB -0.313 31.506 31.823 -0.007 0.000 1.157 169 V HN 0.703 nan 8.190 nan 0.000 0.493 170 L N 1.652 122.873 121.223 -0.004 0.000 2.186 170 L HA -0.213 4.129 4.340 0.003 0.000 0.221 170 L C 1.588 178.454 176.870 -0.007 0.000 1.087 170 L CA 2.408 57.247 54.840 -0.003 0.000 0.794 170 L CB -0.313 41.744 42.059 -0.003 0.000 0.893 170 L HN 0.899 nan 8.230 nan 0.000 0.442 171 R N -2.431 118.061 120.500 -0.014 0.000 2.979 171 R HA 0.341 4.683 4.340 0.003 0.000 0.286 171 R C -2.054 174.227 176.300 -0.032 0.000 0.972 171 R CA -0.857 55.232 56.100 -0.019 0.000 0.828 171 R CB 0.643 30.931 30.300 -0.020 0.000 1.368 171 R HN -0.154 nan 8.270 nan 0.000 0.511 172 I N 2.604 123.150 120.570 -0.040 0.000 2.493 172 I HA 0.534 4.706 4.170 0.003 0.000 0.298 172 I C -0.075 175.989 176.117 -0.088 0.000 0.998 172 I CA -0.503 60.757 61.300 -0.068 0.000 1.137 172 I CB 1.757 39.718 38.000 -0.066 0.000 1.310 172 I HN 0.477 nan 8.210 nan 0.000 0.445 173 I N 1.044 121.541 120.570 -0.122 0.000 3.074 173 I HA 0.578 4.750 4.170 0.003 0.000 0.310 173 I C -0.778 175.228 176.117 -0.185 0.000 1.153 173 I CA -0.949 60.267 61.300 -0.141 0.000 0.993 173 I CB 2.010 39.927 38.000 -0.137 0.000 1.237 173 I HN 0.330 nan 8.210 nan 0.000 0.443 174 N N 2.689 121.270 118.700 -0.199 0.000 2.488 174 N HA 0.114 4.856 4.740 0.003 0.000 0.274 174 N C 0.357 175.745 175.510 -0.203 0.000 1.111 174 N CA -0.245 52.681 53.050 -0.208 0.000 0.974 174 N CB 1.631 40.016 38.487 -0.170 0.000 1.089 174 N HN 0.724 nan 8.380 nan 0.000 0.465 175 E N 2.623 122.711 120.200 -0.186 0.000 2.049 175 E HA -0.192 4.160 4.350 0.003 0.000 0.198 175 E C -0.804 175.740 176.600 -0.094 0.000 1.007 175 E CA 1.257 57.579 56.400 -0.131 0.000 0.809 175 E CB -0.742 28.893 29.700 -0.110 0.000 0.749 175 E HN 0.591 nan 8.360 nan 0.000 0.450 176 P HA -0.125 nan 4.420 nan 0.000 0.221 176 P C 1.153 178.396 177.300 -0.095 0.000 1.145 176 P CA 1.342 64.416 63.100 -0.043 0.000 0.795 176 P CB -0.011 31.680 31.700 -0.015 0.000 0.775 177 T N 0.461 114.864 114.554 -0.252 0.000 2.732 177 T HA -0.027 4.325 4.350 0.003 0.000 0.261 177 T C 2.117 176.587 174.700 -0.383 0.000 1.040 177 T CA 1.598 63.342 62.100 -0.592 0.000 1.145 177 T CB -0.934 67.417 68.868 -0.862 0.000 0.866 177 T HN 0.054 nan 8.240 nan 0.000 0.427 178 A N 1.584 124.262 122.820 -0.237 0.000 1.997 178 A HA -0.037 4.285 4.320 0.003 0.000 0.221 178 A C 2.563 180.134 177.584 -0.021 0.000 1.172 178 A CA 2.119 54.090 52.037 -0.110 0.000 0.645 178 A CB -1.106 17.845 19.000 -0.081 0.000 0.813 178 A HN 0.532 nan 8.150 nan 0.000 0.454 179 A N -0.305 122.512 122.820 -0.004 0.000 1.841 179 A HA 0.189 4.511 4.320 0.003 0.000 0.214 179 A C 2.548 180.232 177.584 0.167 0.000 1.195 179 A CA 2.156 54.245 52.037 0.087 0.000 0.611 179 A CB -1.152 17.909 19.000 0.101 0.000 0.835 179 A HN 1.151 nan 8.150 nan 0.000 0.443 180 A N -0.266 122.652 122.820 0.162 0.000 1.969 180 A HA -0.031 4.291 4.320 0.003 0.000 0.218 180 A C 2.086 179.843 177.584 0.287 0.000 1.169 180 A CA 1.457 53.653 52.037 0.264 0.000 0.635 180 A CB -0.644 18.581 19.000 0.376 0.000 0.810 180 A HN 0.513 nan 8.150 nan 0.000 0.445 181 I N -0.262 120.450 120.570 0.236 0.000 2.252 181 I HA -0.250 3.922 4.170 0.003 0.000 0.245 181 I C 2.954 179.153 176.117 0.137 0.000 1.102 181 I CA 0.935 62.355 61.300 0.199 0.000 1.385 181 I CB -0.406 37.660 38.000 0.110 0.000 1.064 181 I HN 0.340 nan 8.210 nan 0.000 0.414 182 A N 0.509 123.395 122.820 0.110 0.000 1.865 182 A HA -0.250 4.072 4.320 0.003 0.000 0.217 182 A C 2.098 179.600 177.584 -0.137 0.000 1.191 182 A CA 1.630 53.707 52.037 0.066 0.000 0.623 182 A CB -1.219 17.745 19.000 -0.060 0.000 0.826 182 A HN 0.429 nan 8.150 nan 0.000 0.444 183 Y N -0.153 120.106 120.300 -0.068 0.000 2.680 183 Y HA 0.191 4.743 4.550 0.003 0.000 0.303 183 Y C 1.910 177.806 175.900 -0.007 0.000 1.166 183 Y CA 0.627 58.684 58.100 -0.072 0.000 1.344 183 Y CB -0.474 37.956 38.460 -0.050 0.000 1.002 183 Y HN 0.528 nan 8.280 nan 0.000 0.537 184 G N -0.272 108.613 108.800 0.143 0.000 2.198 184 G HA2 -0.296 3.666 3.960 0.003 0.000 0.260 184 G HA3 -0.296 3.666 3.960 0.003 0.000 0.260 184 G C 1.020 175.982 174.900 0.102 0.000 1.025 184 G CA 0.456 45.621 45.100 0.110 0.000 0.769 184 G HN 0.363 nan 8.290 nan 0.000 0.507 185 L N 0.836 122.138 121.223 0.131 0.000 1.989 185 L HA -0.142 4.200 4.340 0.003 0.000 0.211 185 L C 3.066 179.947 176.870 0.018 0.000 1.071 185 L CA 2.819 57.707 54.840 0.080 0.000 0.749 185 L CB -0.989 41.133 42.059 0.106 0.000 0.890 185 L HN 0.642 nan 8.230 nan 0.000 0.431 186 D N 0.643 121.058 120.400 0.025 0.000 2.191 186 D HA -0.286 4.356 4.640 0.003 0.000 0.190 186 D C 1.031 177.301 176.300 -0.050 0.000 1.007 186 D CA 1.096 55.052 54.000 -0.074 0.000 0.865 186 D CB -0.654 40.166 40.800 0.034 0.000 0.929 186 D HN 0.193 nan 8.370 nan 0.000 0.447 187 K N 1.260 121.659 120.400 -0.002 0.000 2.405 187 K HA -0.062 4.260 4.320 0.003 0.000 0.273 187 K C 0.219 176.807 176.600 -0.020 0.000 1.116 187 K CA -0.145 56.139 56.287 -0.005 0.000 1.155 187 K CB 0.262 32.770 32.500 0.014 0.000 0.858 187 K HN -0.068 nan 8.250 nan 0.000 0.477 188 K N 2.263 122.644 120.400 -0.031 0.000 2.569 188 K HA -0.113 4.209 4.320 0.003 0.000 0.280 188 K C 0.263 176.843 176.600 -0.033 0.000 0.984 188 K CA 0.565 56.828 56.287 -0.042 0.000 1.064 188 K CB 0.448 32.925 32.500 -0.039 0.000 0.866 188 K HN 0.375 nan 8.250 nan 0.000 0.492 189 V N 2.138 122.026 119.914 -0.044 0.000 3.221 189 V HA 0.316 4.438 4.120 0.003 0.000 0.254 189 V C 0.735 176.800 176.094 -0.050 0.000 1.586 189 V CA -0.260 62.018 62.300 -0.037 0.000 1.074 189 V CB 0.205 32.011 31.823 -0.029 0.000 0.912 189 V HN 0.616 nan 8.190 nan 0.000 0.426 190 R N -0.318 120.139 120.500 -0.071 0.000 3.589 190 R HA 0.818 5.160 4.340 0.003 0.000 0.210 190 R C 0.955 177.202 176.300 -0.088 0.000 1.086 190 R CA 0.457 56.507 56.100 -0.083 0.000 0.806 190 R CB 0.381 30.615 30.300 -0.111 0.000 1.400 190 R HN 0.111 nan 8.270 nan 0.000 0.412 191 A N 0.519 123.275 122.820 -0.106 0.000 1.982 191 A HA 0.156 4.478 4.320 0.003 0.000 0.217 191 A C -0.045 177.479 177.584 -0.100 0.000 1.457 191 A CA 1.151 53.136 52.037 -0.088 0.000 0.654 191 A CB -0.149 18.808 19.000 -0.073 0.000 1.150 191 A HN 0.515 nan 8.150 nan 0.000 0.509 192 E N -0.456 119.668 120.200 -0.126 0.000 2.256 192 E HA 0.626 4.978 4.350 0.003 0.000 0.268 192 E C -1.064 175.416 176.600 -0.201 0.000 0.877 192 E CA -0.731 55.597 56.400 -0.121 0.000 0.757 192 E CB 1.564 31.225 29.700 -0.064 0.000 1.183 192 E HN 0.218 nan 8.360 nan 0.000 0.418 193 R N 2.283 122.684 120.500 -0.165 0.000 2.604 193 R HA 0.488 4.830 4.340 0.003 0.000 0.287 193 R C -1.181 175.162 176.300 0.071 0.000 0.970 193 R CA -0.693 55.312 56.100 -0.157 0.000 0.946 193 R CB 1.236 31.475 30.300 -0.101 0.000 1.127 193 R HN 0.555 nan 8.270 nan 0.000 0.473 194 N N 1.380 120.297 118.700 0.363 0.000 2.518 194 N HA 0.252 4.994 4.740 0.003 0.000 0.254 194 N C -1.208 174.406 175.510 0.174 0.000 0.979 194 N CA -0.620 52.568 53.050 0.230 0.000 0.930 194 N CB 1.750 40.344 38.487 0.178 0.000 1.152 194 N HN 0.294 nan 8.380 nan 0.000 0.505 195 V N -0.131 119.858 119.914 0.124 0.000 2.713 195 V HA 0.683 4.805 4.120 0.003 0.000 0.307 195 V C -0.301 175.857 176.094 0.106 0.000 1.052 195 V CA -0.964 61.406 62.300 0.117 0.000 0.967 195 V CB 1.558 33.457 31.823 0.127 0.000 1.019 195 V HN 0.441 nan 8.190 nan 0.000 0.459 196 L N 4.096 125.385 121.223 0.111 0.000 2.343 196 L HA 0.727 5.069 4.340 0.003 0.000 0.278 196 L C -0.827 176.109 176.870 0.109 0.000 0.996 196 L CA -0.173 54.736 54.840 0.114 0.000 0.831 196 L CB 1.170 43.336 42.059 0.177 0.000 1.232 196 L HN 0.693 nan 8.230 nan 0.000 0.413 197 I N 5.308 125.933 120.570 0.091 0.000 2.385 197 I HA 0.377 4.548 4.170 0.003 0.000 0.294 197 I C -0.925 175.272 176.117 0.134 0.000 0.988 197 I CA 0.098 61.465 61.300 0.112 0.000 1.265 197 I CB 1.404 39.454 38.000 0.084 0.000 1.388 197 I HN 0.472 nan 8.210 nan 0.000 0.480 198 F N 6.441 126.417 119.950 0.044 0.000 2.532 198 F HA 0.347 4.876 4.527 0.003 0.000 0.365 198 F C -0.664 175.215 175.800 0.132 0.000 1.112 198 F CA -1.475 56.588 58.000 0.104 0.000 1.082 198 F CB 0.573 39.595 39.000 0.037 0.000 1.319 198 F HN 0.493 nan 8.300 nan 0.000 0.457 199 D N 5.807 126.437 120.400 0.383 0.000 2.359 199 D HA 0.272 4.914 4.640 0.003 0.000 0.230 199 D C -1.060 175.561 176.300 0.536 0.000 1.118 199 D CA -0.367 53.859 54.000 0.377 0.000 0.844 199 D CB 1.685 42.623 40.800 0.230 0.000 1.059 199 D HN 0.343 nan 8.370 nan 0.000 0.493 200 L N 3.182 124.667 121.223 0.438 0.000 2.272 200 L HA 0.670 5.012 4.340 0.003 0.000 0.289 200 L C 0.580 177.581 176.870 0.219 0.000 1.032 200 L CA -0.013 55.016 54.840 0.314 0.000 0.810 200 L CB 1.364 43.533 42.059 0.184 0.000 1.205 200 L HN 0.627 nan 8.230 nan 0.000 0.422 201 G N 2.307 111.229 108.800 0.203 0.000 3.099 201 G HA2 0.448 4.409 3.960 0.003 0.000 0.151 201 G HA3 0.448 4.409 3.960 0.003 0.000 0.151 201 G C 0.562 175.519 174.900 0.094 0.000 1.265 201 G CA 0.025 45.206 45.100 0.136 0.000 0.981 201 G HN 0.715 nan 8.290 nan 0.000 0.601 202 G N -1.102 107.741 108.800 0.071 0.000 2.459 202 G HA2 0.335 4.297 3.960 0.003 0.000 0.213 202 G HA3 0.335 4.297 3.960 0.003 0.000 0.213 202 G C 1.232 176.148 174.900 0.027 0.000 1.155 202 G CA 1.508 46.634 45.100 0.042 0.000 0.811 202 G HN 1.007 nan 8.290 nan 0.000 0.534 203 G N -0.628 108.216 108.800 0.075 0.000 2.739 203 G HA2 0.351 4.313 3.960 0.003 0.000 0.200 203 G HA3 0.351 4.313 3.960 0.003 0.000 0.200 203 G C 0.669 175.626 174.900 0.095 0.000 1.069 203 G CA 1.067 46.216 45.100 0.082 0.000 0.768 203 G HN 0.669 nan 8.290 nan 0.000 0.565 204 T N -2.478 112.154 114.554 0.130 0.000 2.926 204 T HA 0.674 5.026 4.350 0.003 0.000 0.289 204 T C -1.555 173.298 174.700 0.254 0.000 1.054 204 T CA -0.969 61.220 62.100 0.148 0.000 1.015 204 T CB 2.651 71.602 68.868 0.139 0.000 1.167 204 T HN 0.160 nan 8.240 nan 0.000 0.526 205 F N 1.835 121.806 119.950 0.034 0.000 2.716 205 F HA 0.545 5.074 4.527 0.003 0.000 0.354 205 F C -1.931 173.864 175.800 -0.008 0.000 1.168 205 F CA -1.879 56.146 58.000 0.043 0.000 1.045 205 F CB 0.797 39.830 39.000 0.055 0.000 1.311 205 F HN 0.534 nan 8.300 nan 0.000 0.477 206 D N 5.422 125.819 120.400 -0.005 0.000 2.381 206 D HA 0.476 5.118 4.640 0.003 0.000 0.235 206 D C -0.704 175.426 176.300 -0.283 0.000 1.068 206 D CA -0.121 53.782 54.000 -0.161 0.000 0.832 206 D CB 2.410 43.261 40.800 0.085 0.000 1.101 206 D HN 0.195 nan 8.370 nan 0.000 0.515 207 V N 1.929 121.553 119.914 -0.483 0.000 2.483 207 V HA 0.681 4.803 4.120 0.003 0.000 0.295 207 V C -0.167 175.809 176.094 -0.197 0.000 1.035 207 V CA -0.377 61.678 62.300 -0.407 0.000 0.896 207 V CB 1.683 33.152 31.823 -0.590 0.000 0.986 207 V HN 0.611 nan 8.190 nan 0.000 0.447 208 S N 5.271 120.911 115.700 -0.101 0.000 2.536 208 S HA 0.631 5.103 4.470 0.003 0.000 0.271 208 S C -1.033 173.566 174.600 -0.001 0.000 1.134 208 S CA -0.499 57.678 58.200 -0.039 0.000 0.897 208 S CB 2.217 65.412 63.200 -0.008 0.000 1.094 208 S HN 0.612 nan 8.310 nan 0.000 0.473 209 I N 2.777 123.355 120.570 0.014 0.000 2.433 209 I HA 0.591 4.763 4.170 0.003 0.000 0.292 209 I C -1.976 174.178 176.117 0.061 0.000 1.001 209 I CA -1.172 60.152 61.300 0.040 0.000 1.119 209 I CB 1.268 39.286 38.000 0.030 0.000 1.289 209 I HN 0.531 nan 8.210 nan 0.000 0.438 210 L N 6.390 127.668 121.223 0.092 0.000 2.346 210 L HA 0.457 4.798 4.340 0.003 0.000 0.276 210 L C 0.239 177.167 176.870 0.098 0.000 1.006 210 L CA -0.249 54.665 54.840 0.124 0.000 0.817 210 L CB 1.784 43.974 42.059 0.219 0.000 1.272 210 L HN 0.513 nan 8.230 nan 0.000 0.421 211 T N 1.702 116.300 114.554 0.072 0.000 2.781 211 T HA 0.290 4.642 4.350 0.003 0.000 0.305 211 T C -0.264 174.421 174.700 -0.025 0.000 1.001 211 T CA -0.074 62.046 62.100 0.033 0.000 0.950 211 T CB 0.178 69.061 68.868 0.025 0.000 0.955 211 T HN 0.540 nan 8.240 nan 0.000 0.471 212 T N 4.588 119.084 114.554 -0.096 0.000 2.801 212 T HA 0.420 4.772 4.350 0.003 0.000 0.306 212 T C -0.540 174.049 174.700 -0.184 0.000 1.020 212 T CA -0.716 61.236 62.100 -0.246 0.000 0.948 212 T CB 0.211 68.747 68.868 -0.553 0.000 0.962 212 T HN 0.735 nan 8.240 nan 0.000 0.465 213 E N 3.935 124.047 120.200 -0.145 0.000 2.220 213 E HA 0.452 4.803 4.350 0.003 0.000 0.256 213 E C 0.017 176.558 176.600 -0.097 0.000 0.881 213 E CA -0.488 55.847 56.400 -0.108 0.000 0.766 213 E CB 0.964 30.622 29.700 -0.071 0.000 1.187 213 E HN 0.578 nan 8.360 nan 0.000 0.419 214 D N 2.746 123.087 120.400 -0.099 0.000 2.748 214 D HA -0.186 4.456 4.640 0.003 0.000 0.189 214 D C 0.812 177.066 176.300 -0.078 0.000 0.982 214 D CA 2.384 56.339 54.000 -0.075 0.000 1.017 214 D CB -1.048 39.721 40.800 -0.052 0.000 1.076 214 D HN 0.959 nan 8.370 nan 0.000 0.446 215 G N -1.790 106.940 108.800 -0.117 0.000 2.977 215 G HA2 -0.059 3.903 3.960 0.003 0.000 0.211 215 G HA3 -0.059 3.903 3.960 0.003 0.000 0.211 215 G C -0.061 174.740 174.900 -0.165 0.000 0.994 215 G CA -0.054 44.961 45.100 -0.142 0.000 0.795 215 G HN 0.300 nan 8.290 nan 0.000 0.518 216 I N 1.744 122.248 120.570 -0.110 0.000 2.588 216 I HA 0.380 4.552 4.170 0.003 0.000 0.283 216 I C -0.044 176.014 176.117 -0.097 0.000 1.119 216 I CA -1.401 59.870 61.300 -0.049 0.000 1.419 216 I CB 0.181 38.178 38.000 -0.005 0.000 1.394 216 I HN 0.069 nan 8.210 nan 0.000 0.562 217 F N 5.188 125.139 119.950 0.003 0.000 2.384 217 F HA 0.213 4.742 4.527 0.003 0.000 0.359 217 F C 0.729 176.532 175.800 0.006 0.000 1.143 217 F CA -0.435 57.568 58.000 0.005 0.000 1.216 217 F CB 0.175 39.177 39.000 0.003 0.000 1.512 217 F HN 0.440 nan 8.300 nan 0.000 0.573 218 E N 2.316 122.608 120.200 0.152 0.000 2.167 218 E HA 0.238 4.590 4.350 0.003 0.000 0.284 218 E C -0.633 176.033 176.600 0.110 0.000 1.016 218 E CA -0.579 55.885 56.400 0.107 0.000 0.817 218 E CB 1.704 31.437 29.700 0.055 0.000 1.080 218 E HN 0.164 nan 8.360 nan 0.000 0.397 219 V N 5.544 125.513 119.914 0.092 0.000 2.352 219 V HA -0.001 4.121 4.120 0.003 0.000 0.253 219 V C 0.930 177.054 176.094 0.050 0.000 1.083 219 V CA 0.203 62.545 62.300 0.069 0.000 0.993 219 V CB -0.073 31.779 31.823 0.048 0.000 1.111 219 V HN 0.651 nan 8.190 nan 0.000 0.490 220 K N 2.372 122.800 120.400 0.047 0.000 2.011 220 K HA 0.156 4.478 4.320 0.003 0.000 0.216 220 K C 0.461 177.075 176.600 0.024 0.000 1.026 220 K CA 0.641 56.947 56.287 0.033 0.000 0.987 220 K CB -0.022 32.496 32.500 0.031 0.000 0.907 220 K HN 0.561 nan 8.250 nan 0.000 0.448 221 S N 0.006 115.716 115.700 0.017 0.000 2.570 221 S HA 0.345 4.817 4.470 0.003 0.000 0.286 221 S C -0.915 173.681 174.600 -0.007 0.000 1.099 221 S CA -0.933 57.271 58.200 0.006 0.000 0.913 221 S CB 2.105 65.304 63.200 -0.001 0.000 1.085 221 S HN 0.489 nan 8.310 nan 0.000 0.480 222 T N -0.962 113.585 114.554 -0.013 0.000 2.928 222 T HA 0.850 5.202 4.350 0.003 0.000 0.296 222 T C -0.770 173.893 174.700 -0.061 0.000 1.000 222 T CA -0.722 61.358 62.100 -0.033 0.000 0.989 222 T CB 1.383 70.254 68.868 0.004 0.000 1.005 222 T HN 0.829 nan 8.240 nan 0.000 0.442 223 A N 2.005 124.750 122.820 -0.126 0.000 2.515 223 A HA 1.108 5.430 4.320 0.003 0.000 0.296 223 A C 0.112 177.508 177.584 -0.314 0.000 1.094 223 A CA -0.427 51.510 52.037 -0.168 0.000 0.718 223 A CB 1.657 20.576 19.000 -0.135 0.000 1.307 223 A HN 1.895 nan 8.150 nan 0.000 0.408 224 G N -0.295 108.306 108.800 -0.332 0.000 2.342 224 G HA2 0.486 4.448 3.960 0.003 0.000 0.297 224 G HA3 0.486 4.448 3.960 0.003 0.000 0.297 224 G C -2.339 172.382 174.900 -0.299 0.000 1.313 224 G CA -0.235 44.555 45.100 -0.517 0.000 0.830 224 G HN 0.796 nan 8.290 nan 0.000 0.506 225 D N -0.349 119.932 120.400 -0.197 0.000 2.256 225 D HA 0.526 5.168 4.640 0.003 0.000 0.246 225 D C 0.984 177.208 176.300 -0.128 0.000 1.042 225 D CA -0.017 53.933 54.000 -0.083 0.000 0.841 225 D CB 1.821 42.671 40.800 0.083 0.000 1.223 225 D HN 0.489 nan 8.370 nan 0.000 0.470 226 T N 0.577 114.954 114.554 -0.294 0.000 3.264 226 T HA 0.211 4.563 4.350 0.003 0.000 0.257 226 T C 0.336 174.707 174.700 -0.549 0.000 0.976 226 T CA -0.126 61.725 62.100 -0.416 0.000 0.908 226 T CB -0.141 68.374 68.868 -0.588 0.000 1.082 226 T HN 0.405 nan 8.240 nan 0.000 0.567 227 H N -0.544 118.502 119.070 -0.040 0.000 3.854 227 H HA 0.378 4.937 4.556 0.004 0.000 0.264 227 H C -0.210 175.093 175.328 -0.043 0.000 1.170 227 H CA -0.559 55.453 56.048 -0.061 0.000 1.167 227 H CB 0.564 30.263 29.762 -0.105 0.000 1.558 227 H HN 0.348 nan 8.280 nan 0.000 0.751 228 L N 1.326 122.609 121.223 0.099 0.000 2.275 228 L HA 0.608 4.950 4.340 0.003 0.000 0.288 228 L C 0.312 177.223 176.870 0.068 0.000 1.046 228 L CA 0.052 54.939 54.840 0.078 0.000 0.805 228 L CB 0.882 43.036 42.059 0.159 0.000 1.193 228 L HN 0.334 nan 8.230 nan 0.000 0.426 229 G N 2.052 110.788 108.800 -0.107 0.000 2.529 229 G HA2 0.264 4.226 3.960 0.003 0.000 0.238 229 G HA3 0.264 4.226 3.960 0.003 0.000 0.238 229 G C 0.267 174.797 174.900 -0.616 0.000 1.207 229 G CA 0.106 45.127 45.100 -0.132 0.000 0.928 229 G HN 0.634 nan 8.290 nan 0.000 0.495 230 G N -0.612 107.986 108.800 -0.337 0.000 2.395 230 G HA2 0.034 3.996 3.960 0.003 0.000 0.214 230 G HA3 0.034 3.996 3.960 0.003 0.000 0.214 230 G C 1.181 175.862 174.900 -0.365 0.000 1.177 230 G CA 1.397 46.306 45.100 -0.319 0.000 0.794 230 G HN 0.563 nan 8.290 nan 0.000 0.532 231 E N 0.408 120.489 120.200 -0.198 0.000 2.331 231 E HA -0.144 4.208 4.350 0.003 0.000 0.199 231 E C 1.551 178.052 176.600 -0.166 0.000 1.008 231 E CA 0.969 57.307 56.400 -0.104 0.000 0.843 231 E CB 0.022 29.711 29.700 -0.018 0.000 0.761 231 E HN 0.406 nan 8.360 nan 0.000 0.507 232 D N -0.990 119.180 120.400 -0.384 0.000 2.269 232 D HA -0.108 4.534 4.640 0.003 0.000 0.208 232 D C 1.149 177.327 176.300 -0.203 0.000 0.963 232 D CA 0.756 54.562 54.000 -0.324 0.000 0.864 232 D CB 0.016 40.590 40.800 -0.376 0.000 0.936 232 D HN 0.206 nan 8.370 nan 0.000 0.505 233 F N 1.055 121.035 119.950 0.050 0.000 2.147 233 F HA 0.045 4.574 4.527 0.003 0.000 0.291 233 F C 2.014 177.902 175.800 0.147 0.000 1.093 233 F CA 0.334 58.370 58.000 0.059 0.000 1.263 233 F CB -1.036 38.052 39.000 0.148 0.000 1.036 233 F HN -0.158 nan 8.300 nan 0.000 0.481 234 D N 0.467 121.040 120.400 0.288 0.000 2.203 234 D HA -0.206 4.436 4.640 0.003 0.000 0.199 234 D C 1.806 178.198 176.300 0.153 0.000 0.997 234 D CA 1.167 55.287 54.000 0.200 0.000 0.863 234 D CB -0.472 40.399 40.800 0.118 0.000 0.928 234 D HN 0.253 nan 8.370 nan 0.000 0.458 235 N N 0.685 119.448 118.700 0.105 0.000 2.062 235 N HA -0.061 4.681 4.740 0.003 0.000 0.191 235 N C 1.871 177.453 175.510 0.120 0.000 1.042 235 N CA 0.643 53.745 53.050 0.087 0.000 0.845 235 N CB -0.208 38.304 38.487 0.041 0.000 1.024 235 N HN 0.157 nan 8.380 nan 0.000 0.424 236 R N 0.297 120.872 120.500 0.124 0.000 2.193 236 R HA 0.057 4.398 4.340 0.003 0.000 0.229 236 R C 2.307 178.730 176.300 0.205 0.000 1.110 236 R CA 0.679 56.856 56.100 0.128 0.000 0.988 236 R CB -0.077 30.268 30.300 0.076 0.000 0.871 236 R HN 0.288 nan 8.270 nan 0.000 0.458 237 M N -0.237 119.521 119.600 0.264 0.000 2.080 237 M HA -0.201 4.281 4.480 0.003 0.000 0.260 237 M C 2.085 178.665 176.300 0.468 0.000 1.068 237 M CA 1.639 57.166 55.300 0.379 0.000 1.109 237 M CB -0.073 32.751 32.600 0.373 0.000 1.342 237 M HN 0.053 nan 8.290 nan 0.000 0.405 238 V N 1.079 121.178 119.914 0.309 0.000 2.237 238 V HA -0.327 3.795 4.120 0.003 0.000 0.245 238 V C 1.559 177.800 176.094 0.245 0.000 1.046 238 V CA 2.349 64.807 62.300 0.264 0.000 1.007 238 V CB -1.215 30.687 31.823 0.131 0.000 0.638 238 V HN 0.574 nan 8.190 nan 0.000 0.445 239 N N -0.594 118.211 118.700 0.174 0.000 2.322 239 N HA -0.292 4.450 4.740 0.003 0.000 0.189 239 N C 1.754 177.344 175.510 0.134 0.000 1.012 239 N CA 1.450 54.572 53.050 0.119 0.000 0.880 239 N CB -0.294 38.250 38.487 0.095 0.000 0.967 239 N HN 0.679 nan 8.380 nan 0.000 0.439 240 H N -0.207 118.939 119.070 0.128 0.000 2.343 240 H HA 0.045 4.603 4.556 0.003 0.000 0.303 240 H C 1.462 176.788 175.328 -0.003 0.000 1.068 240 H CA 1.383 57.456 56.048 0.041 0.000 1.359 240 H CB -0.033 29.744 29.762 0.026 0.000 1.402 240 H HN 0.129 nan 8.280 nan 0.000 0.515 241 F N 0.423 120.450 119.950 0.128 0.000 2.270 241 F HA 0.011 4.539 4.527 0.003 0.000 0.295 241 F C 2.388 178.222 175.800 0.056 0.000 1.087 241 F CA 0.778 58.876 58.000 0.164 0.000 1.365 241 F CB -0.274 38.937 39.000 0.352 0.000 1.056 241 F HN 0.219 nan 8.300 nan 0.000 0.506 242 I N -1.036 119.637 120.570 0.173 0.000 2.300 242 I HA -0.290 3.882 4.170 0.003 0.000 0.252 242 I C 2.281 178.415 176.117 0.028 0.000 1.119 242 I CA 1.721 63.025 61.300 0.006 0.000 1.384 242 I CB -1.004 36.979 38.000 -0.029 0.000 1.062 242 I HN 0.047 nan 8.210 nan 0.000 0.426 243 A N 0.890 123.723 122.820 0.022 0.000 1.878 243 A HA -0.131 4.191 4.320 0.003 0.000 0.213 243 A C 2.456 180.042 177.584 0.002 0.000 1.192 243 A CA 1.207 53.239 52.037 -0.008 0.000 0.619 243 A CB -0.743 18.219 19.000 -0.063 0.000 0.837 243 A HN 0.562 nan 8.150 nan 0.000 0.446 244 E N -1.051 119.116 120.200 -0.054 0.000 2.118 244 E HA -0.235 4.117 4.350 0.003 0.000 0.195 244 E C 1.749 178.434 176.600 0.141 0.000 0.992 244 E CA 1.470 57.856 56.400 -0.024 0.000 0.804 244 E CB -0.248 29.379 29.700 -0.121 0.000 0.741 244 E HN 0.542 nan 8.360 nan 0.000 0.458 245 F N 1.992 122.003 119.950 0.101 0.000 2.051 245 F HA -0.172 4.357 4.527 0.003 0.000 0.296 245 F C 2.453 178.287 175.800 0.058 0.000 1.122 245 F CA 1.943 60.004 58.000 0.102 0.000 1.201 245 F CB -0.360 38.554 39.000 -0.142 0.000 0.978 245 F HN -0.134 nan 8.300 nan 0.000 0.472 246 K N -0.038 120.572 120.400 0.350 0.000 2.144 246 K HA -0.310 4.012 4.320 0.003 0.000 0.209 246 K C 2.328 178.982 176.600 0.090 0.000 1.047 246 K CA 1.984 58.396 56.287 0.208 0.000 0.927 246 K CB -0.215 32.342 32.500 0.095 0.000 0.716 246 K HN 0.178 nan 8.250 nan 0.000 0.454 247 R N 0.570 121.088 120.500 0.029 0.000 2.080 247 R HA 0.044 4.386 4.340 0.003 0.000 0.222 247 R C 2.279 178.526 176.300 -0.088 0.000 1.107 247 R CA 1.169 57.256 56.100 -0.023 0.000 0.980 247 R CB 0.011 30.291 30.300 -0.033 0.000 0.879 247 R HN 0.064 nan 8.270 nan 0.000 0.439 248 K N -0.784 119.506 120.400 -0.183 0.000 2.025 248 K HA -0.121 4.200 4.320 0.003 0.000 0.207 248 K C 1.528 177.838 176.600 -0.484 0.000 1.049 248 K CA 1.364 57.420 56.287 -0.385 0.000 0.933 248 K CB 0.021 32.176 32.500 -0.575 0.000 0.714 248 K HN 0.393 nan 8.250 nan 0.000 0.438 249 H N -0.819 118.105 119.070 -0.242 0.000 2.516 249 H HA 0.129 4.688 4.556 0.004 0.000 0.284 249 H C 0.939 176.244 175.328 -0.038 0.000 0.999 249 H CA 0.477 56.402 56.048 -0.206 0.000 1.303 249 H CB 0.761 30.245 29.762 -0.464 0.000 1.452 249 H HN 0.123 nan 8.280 nan 0.000 0.530 250 K N -0.001 120.457 120.400 0.097 0.000 3.533 250 K HA -0.136 4.186 4.320 0.003 0.000 0.289 250 K C -0.024 176.668 176.600 0.153 0.000 1.317 250 K CA 0.429 56.775 56.287 0.099 0.000 0.967 250 K CB -0.638 31.896 32.500 0.056 0.000 1.323 250 K HN 0.168 nan 8.250 nan 0.000 0.477 251 K N 1.425 121.977 120.400 0.254 0.000 2.154 251 K HA 0.124 4.446 4.320 0.003 0.000 0.264 251 K C -0.317 176.442 176.600 0.264 0.000 1.008 251 K CA -0.303 56.160 56.287 0.294 0.000 0.937 251 K CB 0.847 33.619 32.500 0.454 0.000 1.002 251 K HN 0.091 nan 8.250 nan 0.000 0.469 252 D N 1.701 122.159 120.400 0.095 0.000 2.248 252 D HA 0.188 4.830 4.640 0.003 0.000 0.246 252 D C 0.031 176.097 176.300 -0.390 0.000 1.027 252 D CA -0.633 53.328 54.000 -0.065 0.000 0.853 252 D CB 1.093 41.869 40.800 -0.039 0.000 1.243 252 D HN 0.518 nan 8.370 nan 0.000 0.462 253 I N 0.766 121.008 120.570 -0.548 0.000 4.025 253 I HA 0.187 4.359 4.170 0.003 0.000 0.336 253 I C 1.438 177.257 176.117 -0.497 0.000 1.390 253 I CA -0.232 60.540 61.300 -0.881 0.000 1.099 253 I CB 0.256 37.619 38.000 -1.061 0.000 1.049 253 I HN 0.262 nan 8.210 nan 0.000 0.394 254 S N 1.868 117.387 115.700 -0.301 0.000 2.377 254 S HA -0.261 4.211 4.470 0.003 0.000 0.224 254 S C 1.720 176.226 174.600 -0.156 0.000 1.042 254 S CA 1.836 59.926 58.200 -0.183 0.000 1.086 254 S CB -0.649 62.481 63.200 -0.115 0.000 0.995 254 S HN 0.611 nan 8.310 nan 0.000 0.428 255 E N 1.936 122.052 120.200 -0.138 0.000 2.055 255 E HA -0.187 4.165 4.350 0.003 0.000 0.209 255 E C 0.904 177.459 176.600 -0.074 0.000 1.036 255 E CA 0.919 57.268 56.400 -0.085 0.000 0.849 255 E CB -1.066 28.601 29.700 -0.055 0.000 0.767 255 E HN 0.608 nan 8.360 nan 0.000 0.461 256 N N 1.807 120.448 118.700 -0.098 0.000 2.374 256 N HA -0.102 4.640 4.740 0.003 0.000 0.269 256 N C 0.615 176.092 175.510 -0.054 0.000 1.310 256 N CA 0.440 53.469 53.050 -0.035 0.000 0.877 256 N CB 0.612 39.115 38.487 0.028 0.000 1.096 256 N HN 0.081 nan 8.380 nan 0.000 0.484 257 K N 3.709 124.097 120.400 -0.019 0.000 2.001 257 K HA -0.073 4.249 4.320 0.003 0.000 0.208 257 K C 1.965 178.556 176.600 -0.016 0.000 1.048 257 K CA 0.897 57.176 56.287 -0.013 0.000 0.932 257 K CB 0.071 32.575 32.500 0.007 0.000 0.715 257 K HN 0.441 nan 8.250 nan 0.000 0.437 258 R N 0.740 121.235 120.500 -0.008 0.000 2.070 258 R HA -0.091 4.251 4.340 0.003 0.000 0.233 258 R C 2.351 178.633 176.300 -0.030 0.000 1.137 258 R CA 1.457 57.550 56.100 -0.012 0.000 0.945 258 R CB -0.389 29.910 30.300 -0.001 0.000 0.845 258 R HN 0.240 nan 8.270 nan 0.000 0.430 259 A N 0.424 123.224 122.820 -0.034 0.000 1.903 259 A HA -0.188 4.134 4.320 0.003 0.000 0.219 259 A C 2.327 179.836 177.584 -0.124 0.000 1.191 259 A CA 2.068 54.061 52.037 -0.073 0.000 0.638 259 A CB -0.849 18.107 19.000 -0.073 0.000 0.823 259 A HN 0.230 nan 8.150 nan 0.000 0.451 260 V N -0.149 119.692 119.914 -0.122 0.000 2.223 260 V HA -0.272 3.850 4.120 0.003 0.000 0.244 260 V C 2.704 178.758 176.094 -0.067 0.000 1.045 260 V CA 2.262 64.495 62.300 -0.111 0.000 1.000 260 V CB -0.862 30.904 31.823 -0.096 0.000 0.635 260 V HN 0.471 nan 8.190 nan 0.000 0.445 261 R N 0.022 120.496 120.500 -0.043 0.000 2.134 261 R HA -0.202 4.140 4.340 0.003 0.000 0.248 261 R C 2.288 178.566 176.300 -0.037 0.000 1.143 261 R CA 1.701 57.783 56.100 -0.031 0.000 0.957 261 R CB -1.070 29.215 30.300 -0.026 0.000 0.867 261 R HN 0.455 nan 8.270 nan 0.000 0.441 262 R N 0.049 120.522 120.500 -0.045 0.000 2.091 262 R HA -0.132 4.209 4.340 0.003 0.000 0.238 262 R C 2.240 178.514 176.300 -0.043 0.000 1.136 262 R CA 1.509 57.585 56.100 -0.041 0.000 0.959 262 R CB -0.482 29.794 30.300 -0.041 0.000 0.856 262 R HN 0.158 nan 8.270 nan 0.000 0.437 263 L N 0.715 121.901 121.223 -0.061 0.000 2.093 263 L HA -0.137 4.204 4.340 0.003 0.000 0.208 263 L C 2.318 179.161 176.870 -0.046 0.000 1.085 263 L CA 1.662 56.465 54.840 -0.061 0.000 0.755 263 L CB -0.364 41.640 42.059 -0.091 0.000 0.904 263 L HN 0.036 nan 8.230 nan 0.000 0.435 264 R N -0.880 119.604 120.500 -0.027 0.000 2.097 264 R HA -0.195 4.147 4.340 0.003 0.000 0.236 264 R C 2.089 178.387 176.300 -0.003 0.000 1.135 264 R CA 2.543 58.642 56.100 -0.002 0.000 0.934 264 R CB -0.707 29.594 30.300 0.002 0.000 0.846 264 R HN 0.491 nan 8.270 nan 0.000 0.431 265 T N 0.578 115.126 114.554 -0.011 0.000 2.597 265 T HA -0.268 4.084 4.350 0.003 0.000 0.267 265 T C 1.912 176.603 174.700 -0.014 0.000 1.053 265 T CA 1.708 63.804 62.100 -0.006 0.000 1.165 265 T CB -0.699 68.161 68.868 -0.013 0.000 0.863 265 T HN 0.500 nan 8.240 nan 0.000 0.427 266 A N 0.559 123.359 122.820 -0.033 0.000 1.948 266 A HA -0.168 4.154 4.320 0.003 0.000 0.220 266 A C 2.747 180.283 177.584 -0.080 0.000 1.177 266 A CA 1.770 53.774 52.037 -0.055 0.000 0.636 266 A CB -1.459 17.501 19.000 -0.066 0.000 0.815 266 A HN 0.671 nan 8.150 nan 0.000 0.449 267 C N -1.152 118.103 119.300 -0.074 0.000 2.422 267 C HA -0.050 4.412 4.460 0.003 0.000 0.279 267 C C 2.652 177.633 174.990 -0.014 0.000 1.305 267 C CA 1.120 60.109 59.018 -0.050 0.000 1.757 267 C CB -0.955 26.799 27.740 0.024 0.000 1.962 267 C HN 0.677 nan 8.230 nan 0.000 0.499 268 E N 1.056 121.257 120.200 0.001 0.000 2.021 268 E HA -0.154 4.198 4.350 0.003 0.000 0.189 268 E C 2.396 178.986 176.600 -0.016 0.000 0.980 268 E CA 0.884 57.291 56.400 0.012 0.000 0.803 268 E CB -0.161 29.562 29.700 0.039 0.000 0.766 268 E HN 0.710 nan 8.360 nan 0.000 0.449 269 R N 0.906 121.398 120.500 -0.014 0.000 2.139 269 R HA -0.120 4.222 4.340 0.003 0.000 0.243 269 R C 2.108 178.381 176.300 -0.044 0.000 1.145 269 R CA 1.724 57.812 56.100 -0.020 0.000 0.976 269 R CB -0.723 29.570 30.300 -0.011 0.000 0.866 269 R HN 0.081 nan 8.270 nan 0.000 0.449 270 A N 1.764 124.547 122.820 -0.060 0.000 1.841 270 A HA -0.158 4.163 4.320 0.003 0.000 0.214 270 A C 2.199 179.698 177.584 -0.142 0.000 1.195 270 A CA 1.600 53.586 52.037 -0.085 0.000 0.611 270 A CB -0.680 18.269 19.000 -0.085 0.000 0.835 270 A HN 0.420 nan 8.150 nan 0.000 0.443 271 K N -0.032 120.259 120.400 -0.182 0.000 2.034 271 K HA -0.256 4.066 4.320 0.003 0.000 0.214 271 K C 2.223 178.698 176.600 -0.208 0.000 1.051 271 K CA 1.975 58.071 56.287 -0.319 0.000 0.931 271 K CB -0.328 32.061 32.500 -0.184 0.000 0.715 271 K HN 0.499 nan 8.250 nan 0.000 0.446 272 R N -0.389 120.050 120.500 -0.103 0.000 2.082 272 R HA -0.084 4.258 4.340 0.003 0.000 0.234 272 R C 2.360 178.618 176.300 -0.071 0.000 1.136 272 R CA 2.018 58.077 56.100 -0.068 0.000 0.935 272 R CB -0.682 29.590 30.300 -0.046 0.000 0.842 272 R HN 0.199 nan 8.270 nan 0.000 0.430 273 T N 1.448 115.962 114.554 -0.067 0.000 3.163 273 T HA 0.027 4.379 4.350 0.003 0.000 0.260 273 T C 1.486 176.143 174.700 -0.071 0.000 1.156 273 T CA 0.302 62.369 62.100 -0.056 0.000 1.072 273 T CB -0.038 68.807 68.868 -0.039 0.000 0.937 273 T HN 0.089 nan 8.240 nan 0.000 0.528 274 L N 0.531 121.685 121.223 -0.114 0.000 2.456 274 L HA 0.031 4.373 4.340 0.003 0.000 0.224 274 L C 1.862 178.678 176.870 -0.090 0.000 1.148 274 L CA 0.813 55.572 54.840 -0.136 0.000 0.825 274 L CB 0.026 41.916 42.059 -0.281 0.000 0.937 274 L HN 0.112 nan 8.230 nan 0.000 0.450 275 S N -2.181 113.474 115.700 -0.075 0.000 2.556 275 S HA 0.104 4.576 4.470 0.003 0.000 0.216 275 S C 1.593 176.166 174.600 -0.044 0.000 0.970 275 S CA 0.325 58.493 58.200 -0.054 0.000 0.912 275 S CB 0.399 63.566 63.200 -0.054 0.000 0.790 275 S HN 0.373 nan 8.310 nan 0.000 0.504 276 S N 0.373 116.048 115.700 -0.041 0.000 2.748 276 S HA 0.267 4.739 4.470 0.003 0.000 0.241 276 S C 0.898 175.483 174.600 -0.025 0.000 1.064 276 S CA -0.231 57.950 58.200 -0.031 0.000 0.892 276 S CB 0.233 63.417 63.200 -0.028 0.000 0.810 276 S HN 0.284 nan 8.310 nan 0.000 0.555 277 S N 1.340 117.025 115.700 -0.026 0.000 2.745 277 S HA 0.425 4.897 4.470 0.003 0.000 0.292 277 S C 0.588 175.179 174.600 -0.015 0.000 1.133 277 S CA -0.426 57.764 58.200 -0.018 0.000 0.998 277 S CB 1.283 64.474 63.200 -0.016 0.000 1.087 277 S HN 0.507 nan 8.310 nan 0.000 0.551 278 T N 0.367 114.917 114.554 -0.006 0.000 3.251 278 T HA 0.327 4.679 4.350 0.003 0.000 0.259 278 T C -0.545 174.162 174.700 0.011 0.000 0.998 278 T CA -0.515 61.587 62.100 0.004 0.000 0.905 278 T CB -0.408 68.464 68.868 0.006 0.000 1.067 278 T HN 0.571 nan 8.240 nan 0.000 0.569 279 Q N -0.190 119.612 119.800 0.003 0.000 2.598 279 Q HA 0.608 4.950 4.340 0.003 0.000 0.237 279 Q C -1.934 174.068 176.000 0.002 0.000 0.914 279 Q CA -0.888 54.922 55.803 0.011 0.000 1.065 279 Q CB 0.716 29.462 28.738 0.015 0.000 1.586 279 Q HN 0.257 nan 8.270 nan 0.000 0.484 280 A N 1.729 124.554 122.820 0.008 0.000 2.387 280 A HA 0.953 5.275 4.320 0.003 0.000 0.303 280 A C -0.682 176.916 177.584 0.024 0.000 1.145 280 A CA -0.233 51.803 52.037 -0.001 0.000 0.801 280 A CB 1.812 20.793 19.000 -0.031 0.000 1.342 280 A HN 1.128 nan 8.150 nan 0.000 0.440 281 S N 0.054 115.761 115.700 0.012 0.000 2.614 281 S HA 0.660 5.132 4.470 0.003 0.000 0.288 281 S C -0.877 173.719 174.600 -0.005 0.000 1.137 281 S CA -0.355 57.858 58.200 0.021 0.000 0.992 281 S CB 0.732 63.950 63.200 0.030 0.000 1.026 281 S HN 0.553 nan 8.310 nan 0.000 0.486 282 I N 2.355 122.897 120.570 -0.045 0.000 2.325 282 I HA 0.306 4.478 4.170 0.003 0.000 0.291 282 I C 0.064 176.141 176.117 -0.066 0.000 1.019 282 I CA -0.089 61.147 61.300 -0.107 0.000 1.302 282 I CB 1.077 38.916 38.000 -0.269 0.000 1.401 282 I HN 0.745 nan 8.210 nan 0.000 0.485 283 E N 7.918 128.109 120.200 -0.016 0.000 2.593 283 E HA 0.308 4.660 4.350 0.003 0.000 0.232 283 E C -0.768 175.771 176.600 -0.103 0.000 1.026 283 E CA -0.327 56.072 56.400 -0.001 0.000 0.772 283 E CB 1.051 30.902 29.700 0.252 0.000 1.310 283 E HN 0.495 nan 8.360 nan 0.000 0.413 284 I N -0.823 119.629 120.570 -0.197 0.000 2.330 284 I HA 0.470 4.642 4.170 0.003 0.000 0.286 284 I C -0.507 175.482 176.117 -0.214 0.000 1.025 284 I CA -1.003 60.234 61.300 -0.104 0.000 1.197 284 I CB 0.889 38.906 38.000 0.028 0.000 1.358 284 I HN -0.003 nan 8.210 nan 0.000 0.467 285 D N 4.629 124.946 120.400 -0.137 0.000 2.383 285 D HA 0.038 4.680 4.640 0.003 0.000 0.252 285 D C 0.717 177.007 176.300 -0.017 0.000 1.166 285 D CA 0.734 54.691 54.000 -0.071 0.000 0.879 285 D CB 1.113 41.935 40.800 0.036 0.000 1.164 285 D HN 0.772 nan 8.370 nan 0.000 0.462 286 S N 1.816 117.520 115.700 0.005 0.000 3.436 286 S HA -0.218 4.254 4.470 0.003 0.000 0.393 286 S C 0.885 175.493 174.600 0.013 0.000 0.914 286 S CA -0.081 58.133 58.200 0.023 0.000 1.317 286 S CB -0.920 62.294 63.200 0.023 0.000 0.920 286 S HN 0.479 nan 8.310 nan 0.000 0.564 287 L N 3.013 124.255 121.223 0.033 0.000 1.948 287 L HA 0.270 4.612 4.340 0.003 0.000 0.212 287 L C 0.664 177.546 176.870 0.020 0.000 1.074 287 L CA 2.128 56.973 54.840 0.007 0.000 0.753 287 L CB -0.144 41.906 42.059 -0.015 0.000 0.888 287 L HN 0.806 nan 8.230 nan 0.000 0.432 288 Y N 0.840 121.059 120.300 -0.135 0.000 2.363 288 Y HA 0.344 4.896 4.550 0.003 0.000 0.325 288 Y C -0.230 175.644 175.900 -0.043 0.000 0.984 288 Y CA -1.282 56.728 58.100 -0.150 0.000 1.248 288 Y CB 0.261 38.520 38.460 -0.334 0.000 1.116 288 Y HN 0.505 nan 8.280 nan 0.000 0.470 289 E N 3.906 123.846 120.200 -0.432 0.000 2.553 289 E HA -0.245 4.107 4.350 0.003 0.000 0.264 289 E C 1.010 177.514 176.600 -0.160 0.000 1.068 289 E CA 0.763 56.935 56.400 -0.379 0.000 0.774 289 E CB -1.537 27.818 29.700 -0.574 0.000 1.349 289 E HN 1.325 nan 8.360 nan 0.000 0.404 290 G N -0.137 108.610 108.800 -0.088 0.000 2.179 290 G HA2 -0.340 3.622 3.960 0.003 0.000 0.260 290 G HA3 -0.340 3.622 3.960 0.003 0.000 0.260 290 G C 0.344 175.242 174.900 -0.004 0.000 0.977 290 G CA 0.289 45.369 45.100 -0.033 0.000 0.641 290 G HN 0.417 nan 8.290 nan 0.000 0.533 291 I N 1.954 122.528 120.570 0.006 0.000 2.436 291 I HA 0.188 4.360 4.170 0.003 0.000 0.289 291 I C 0.213 176.378 176.117 0.080 0.000 1.083 291 I CA -0.628 60.670 61.300 -0.004 0.000 1.372 291 I CB 0.432 38.400 38.000 -0.054 0.000 1.408 291 I HN -0.049 nan 8.210 nan 0.000 0.516 292 D N 5.652 126.104 120.400 0.086 0.000 2.443 292 D HA 0.071 4.713 4.640 0.003 0.000 0.239 292 D C -0.684 175.734 176.300 0.197 0.000 1.136 292 D CA 0.536 54.595 54.000 0.098 0.000 0.879 292 D CB 0.553 41.496 40.800 0.238 0.000 1.195 292 D HN 0.149 nan 8.370 nan 0.000 0.443 293 F N 3.215 123.052 119.950 -0.188 0.000 2.449 293 F HA 0.368 4.898 4.527 0.004 0.000 0.342 293 F C -1.317 174.255 175.800 -0.379 0.000 1.127 293 F CA -0.901 57.071 58.000 -0.048 0.000 0.975 293 F CB 0.565 39.625 39.000 0.100 0.000 1.146 293 F HN 0.164 nan 8.300 nan 0.000 0.444 294 Y N 3.601 123.801 120.300 -0.166 0.000 2.307 294 Y HA 0.510 5.063 4.550 0.004 0.000 0.323 294 Y C 0.190 175.919 175.900 -0.286 0.000 1.100 294 Y CA -0.628 57.358 58.100 -0.191 0.000 1.140 294 Y CB 1.963 40.397 38.460 -0.044 0.000 1.159 294 Y HN 0.660 nan 8.280 nan 0.000 0.436 295 T N 0.953 115.405 114.554 -0.169 0.000 2.637 295 T HA 0.834 5.186 4.350 0.003 0.000 0.303 295 T C -1.301 173.416 174.700 0.028 0.000 1.288 295 T CA -0.092 61.954 62.100 -0.090 0.000 1.040 295 T CB 1.078 69.849 68.868 -0.163 0.000 1.644 295 T HN 0.684 nan 8.240 nan 0.000 0.480 296 S N -0.068 115.709 115.700 0.129 0.000 2.643 296 S HA 0.848 5.320 4.470 0.003 0.000 0.270 296 S C -1.786 172.952 174.600 0.230 0.000 1.166 296 S CA -0.730 57.560 58.200 0.150 0.000 0.815 296 S CB 1.505 64.752 63.200 0.079 0.000 1.139 296 S HN 0.809 nan 8.310 nan 0.000 0.472 297 I N 0.459 121.144 120.570 0.191 0.000 2.994 297 I HA 0.632 4.804 4.170 0.003 0.000 0.306 297 I C -0.574 175.602 176.117 0.099 0.000 1.195 297 I CA 0.064 61.469 61.300 0.175 0.000 1.001 297 I CB 2.552 40.727 38.000 0.291 0.000 1.244 297 I HN 0.942 nan 8.210 nan 0.000 0.437 298 T N 4.242 118.847 114.554 0.086 0.000 2.934 298 T HA 0.343 4.694 4.350 0.003 0.000 0.283 298 T C 1.098 175.859 174.700 0.101 0.000 1.005 298 T CA -0.511 61.631 62.100 0.070 0.000 1.041 298 T CB 1.572 70.473 68.868 0.054 0.000 1.042 298 T HN 0.592 nan 8.240 nan 0.000 0.505 299 R N 0.997 121.546 120.500 0.081 0.000 2.081 299 R HA -0.109 4.233 4.340 0.003 0.000 0.235 299 R C 2.281 178.676 176.300 0.159 0.000 1.131 299 R CA 1.635 57.804 56.100 0.116 0.000 0.960 299 R CB -0.622 29.715 30.300 0.061 0.000 0.856 299 R HN 0.752 nan 8.270 nan 0.000 0.436 300 A N 1.377 124.253 122.820 0.093 0.000 1.835 300 A HA -0.240 4.082 4.320 0.003 0.000 0.215 300 A C 2.159 179.786 177.584 0.072 0.000 1.199 300 A CA 1.709 53.787 52.037 0.068 0.000 0.615 300 A CB -0.745 18.277 19.000 0.038 0.000 0.838 300 A HN 0.421 nan 8.150 nan 0.000 0.444 301 R N -0.982 119.555 120.500 0.063 0.000 2.133 301 R HA -0.236 4.106 4.340 0.003 0.000 0.245 301 R C 1.838 178.157 176.300 0.032 0.000 1.137 301 R CA 2.400 58.517 56.100 0.027 0.000 0.947 301 R CB -1.074 29.235 30.300 0.015 0.000 0.865 301 R HN 0.489 nan 8.270 nan 0.000 0.437 302 F N 1.814 121.737 119.950 -0.044 0.000 2.043 302 F HA -0.257 4.272 4.527 0.003 0.000 0.297 302 F C 1.784 177.575 175.800 -0.014 0.000 1.118 302 F CA 2.475 60.454 58.000 -0.034 0.000 1.202 302 F CB -0.618 38.394 39.000 0.021 0.000 0.965 302 F HN 0.248 nan 8.300 nan 0.000 0.482 303 E N -0.003 120.123 120.200 -0.123 0.000 2.097 303 E HA -0.281 4.071 4.350 0.003 0.000 0.196 303 E C 1.951 178.438 176.600 -0.187 0.000 1.000 303 E CA 1.828 58.164 56.400 -0.107 0.000 0.804 303 E CB -0.534 29.215 29.700 0.081 0.000 0.740 303 E HN 0.652 nan 8.360 nan 0.000 0.454 304 E N 0.654 120.780 120.200 -0.125 0.000 2.265 304 E HA -0.145 4.207 4.350 0.003 0.000 0.196 304 E C 2.064 178.564 176.600 -0.166 0.000 0.996 304 E CA 0.614 56.949 56.400 -0.108 0.000 0.832 304 E CB -0.079 29.586 29.700 -0.058 0.000 0.756 304 E HN 0.263 nan 8.360 nan 0.000 0.491 305 L N 0.442 121.515 121.223 -0.250 0.000 2.131 305 L HA -0.084 4.258 4.340 0.003 0.000 0.206 305 L C 1.556 178.219 176.870 -0.344 0.000 1.087 305 L CA 1.181 55.873 54.840 -0.247 0.000 0.767 305 L CB -0.059 41.861 42.059 -0.232 0.000 0.917 305 L HN 0.097 nan 8.230 nan 0.000 0.441 306 N N -0.926 117.403 118.700 -0.619 0.000 2.282 306 N HA 0.111 4.853 4.740 0.003 0.000 0.185 306 N C 1.830 176.882 175.510 -0.763 0.000 1.099 306 N CA 0.486 53.021 53.050 -0.857 0.000 0.878 306 N CB 0.228 37.788 38.487 -1.545 0.000 0.993 306 N HN 0.169 nan 8.380 nan 0.000 0.481 307 A N 2.415 124.980 122.820 -0.425 0.000 1.971 307 A HA -0.300 4.022 4.320 0.003 0.000 0.222 307 A C 1.942 179.480 177.584 -0.076 0.000 1.182 307 A CA 2.105 54.070 52.037 -0.120 0.000 0.649 307 A CB -0.601 18.375 19.000 -0.040 0.000 0.818 307 A HN 0.539 nan 8.150 nan 0.000 0.458 308 D N 0.057 120.391 120.400 -0.110 0.000 2.097 308 D HA -0.169 4.473 4.640 0.003 0.000 0.195 308 D C 1.666 177.946 176.300 -0.033 0.000 0.989 308 D CA 1.643 55.614 54.000 -0.050 0.000 0.827 308 D CB -0.596 40.177 40.800 -0.044 0.000 0.966 308 D HN 0.403 nan 8.370 nan 0.000 0.456 309 L N -0.749 120.411 121.223 -0.105 0.000 2.291 309 L HA -0.008 4.334 4.340 0.003 0.000 0.214 309 L C 2.386 179.270 176.870 0.023 0.000 1.120 309 L CA 0.569 55.387 54.840 -0.037 0.000 0.799 309 L CB -0.437 41.610 42.059 -0.020 0.000 0.925 309 L HN -0.097 nan 8.230 nan 0.000 0.446 310 F N 0.108 120.000 119.950 -0.097 0.000 2.128 310 F HA -0.073 4.456 4.527 0.004 0.000 0.295 310 F C 2.615 178.384 175.800 -0.051 0.000 1.100 310 F CA 1.073 58.989 58.000 -0.140 0.000 1.260 310 F CB -0.696 38.176 39.000 -0.213 0.000 1.009 310 F HN -0.049 nan 8.300 nan 0.000 0.476 311 R N -0.218 120.393 120.500 0.185 0.000 2.120 311 R HA -0.085 4.257 4.340 0.003 0.000 0.234 311 R C 2.300 178.688 176.300 0.147 0.000 1.123 311 R CA 1.025 57.205 56.100 0.132 0.000 0.975 311 R CB -1.152 29.200 30.300 0.086 0.000 0.866 311 R HN 0.347 nan 8.270 nan 0.000 0.446 312 G N 0.470 109.351 108.800 0.135 0.000 2.615 312 G HA2 -0.257 3.705 3.960 0.003 0.000 0.213 312 G HA3 -0.257 3.705 3.960 0.003 0.000 0.213 312 G C 1.321 176.349 174.900 0.213 0.000 1.135 312 G CA 1.413 46.602 45.100 0.147 0.000 0.772 312 G HN 0.463 nan 8.290 nan 0.000 0.542 313 T N -1.761 112.932 114.554 0.231 0.000 3.021 313 T HA 0.123 4.475 4.350 0.003 0.000 0.245 313 T C 2.351 177.291 174.700 0.400 0.000 1.028 313 T CA 0.168 62.465 62.100 0.328 0.000 1.139 313 T CB -0.305 68.620 68.868 0.094 0.000 0.884 313 T HN 0.132 nan 8.240 nan 0.000 0.457 314 L N 2.158 123.602 121.223 0.368 0.000 2.151 314 L HA -0.191 4.151 4.340 0.003 0.000 0.215 314 L C 2.803 179.951 176.870 0.462 0.000 1.084 314 L CA 1.971 57.107 54.840 0.493 0.000 0.764 314 L CB -0.897 41.490 42.059 0.547 0.000 0.891 314 L HN 0.460 nan 8.230 nan 0.000 0.435 315 D N 0.506 121.095 120.400 0.314 0.000 2.077 315 D HA -0.157 4.485 4.640 0.003 0.000 0.193 315 D C -0.420 175.984 176.300 0.172 0.000 0.989 315 D CA 1.567 55.703 54.000 0.226 0.000 0.831 315 D CB -1.061 39.837 40.800 0.163 0.000 0.979 315 D HN 0.141 nan 8.370 nan 0.000 0.449 316 P HA -0.095 nan 4.420 nan 0.000 0.219 316 P C 1.862 179.144 177.300 -0.029 0.000 1.146 316 P CA 0.645 63.743 63.100 -0.004 0.000 0.808 316 P CB 0.036 31.653 31.700 -0.139 0.000 0.779 317 V N 0.250 120.180 119.914 0.026 0.000 2.317 317 V HA -0.302 3.820 4.120 0.003 0.000 0.251 317 V C 2.182 178.319 176.094 0.072 0.000 1.065 317 V CA 2.093 64.382 62.300 -0.018 0.000 1.049 317 V CB -1.167 30.577 31.823 -0.131 0.000 0.651 317 V HN 0.262 nan 8.190 nan 0.000 0.450 318 E N -0.126 120.180 120.200 0.178 0.000 2.051 318 E HA -0.146 4.206 4.350 0.003 0.000 0.189 318 E C 2.225 178.871 176.600 0.077 0.000 0.979 318 E CA 0.786 57.288 56.400 0.169 0.000 0.803 318 E CB -0.233 29.598 29.700 0.219 0.000 0.761 318 E HN 0.550 nan 8.360 nan 0.000 0.451 319 K N 0.746 121.179 120.400 0.055 0.000 2.228 319 K HA -0.188 4.134 4.320 0.003 0.000 0.205 319 K C 1.992 178.589 176.600 -0.005 0.000 1.045 319 K CA 1.236 57.534 56.287 0.018 0.000 0.931 319 K CB -0.131 32.370 32.500 0.002 0.000 0.727 319 K HN 0.097 nan 8.250 nan 0.000 0.458 320 A N 0.931 123.740 122.820 -0.018 0.000 1.887 320 A HA 0.041 4.363 4.320 0.003 0.000 0.212 320 A C 2.013 179.594 177.584 -0.006 0.000 1.198 320 A CA 0.329 52.348 52.037 -0.030 0.000 0.628 320 A CB -0.394 18.566 19.000 -0.067 0.000 0.847 320 A HN 0.118 nan 8.150 nan 0.000 0.449 321 L N -0.526 120.704 121.223 0.012 0.000 2.189 321 L HA -0.240 4.102 4.340 0.003 0.000 0.214 321 L C 2.799 179.679 176.870 0.016 0.000 1.097 321 L CA 1.291 56.143 54.840 0.019 0.000 0.764 321 L CB -0.307 41.779 42.059 0.045 0.000 0.900 321 L HN 0.384 nan 8.230 nan 0.000 0.436 322 R N -0.388 120.124 120.500 0.020 0.000 2.056 322 R HA -0.123 4.218 4.340 0.003 0.000 0.227 322 R C 2.001 178.306 176.300 0.008 0.000 1.149 322 R CA 1.571 57.681 56.100 0.016 0.000 0.937 322 R CB -0.285 30.026 30.300 0.019 0.000 0.835 322 R HN 0.289 nan 8.270 nan 0.000 0.430 323 D N 0.766 121.168 120.400 0.004 0.000 2.116 323 D HA -0.193 4.449 4.640 0.003 0.000 0.193 323 D C 1.686 177.989 176.300 0.004 0.000 0.998 323 D CA 1.702 55.703 54.000 0.002 0.000 0.836 323 D CB -0.393 40.406 40.800 -0.002 0.000 0.951 323 D HN 0.301 nan 8.370 nan 0.000 0.449 324 A N 0.394 123.216 122.820 0.003 0.000 2.125 324 A HA -0.154 4.168 4.320 0.003 0.000 0.219 324 A C 0.805 178.391 177.584 0.004 0.000 1.156 324 A CA 0.727 52.767 52.037 0.005 0.000 0.671 324 A CB -0.221 18.782 19.000 0.005 0.000 0.794 324 A HN 0.008 nan 8.150 nan 0.000 0.459 325 K N -1.434 118.968 120.400 0.002 0.000 3.419 325 K HA -0.163 4.159 4.320 0.003 0.000 0.272 325 K C -0.985 175.612 176.600 -0.005 0.000 0.973 325 K CA 0.952 57.239 56.287 0.001 0.000 0.749 325 K CB -2.157 30.344 32.500 0.003 0.000 1.403 325 K HN 0.622 nan 8.250 nan 0.000 0.456 326 L N -0.649 120.567 121.223 -0.012 0.000 2.445 326 L HA 0.432 4.774 4.340 0.003 0.000 0.262 326 L C 0.310 177.155 176.870 -0.041 0.000 0.974 326 L CA -1.278 53.544 54.840 -0.030 0.000 0.822 326 L CB 1.877 43.912 42.059 -0.040 0.000 1.339 326 L HN -0.069 nan 8.230 nan 0.000 0.409 327 D N 0.426 120.792 120.400 -0.056 0.000 2.377 327 D HA 0.169 4.811 4.640 0.003 0.000 0.245 327 D C 0.716 176.939 176.300 -0.129 0.000 1.196 327 D CA -0.175 53.787 54.000 -0.062 0.000 0.962 327 D CB 1.224 41.991 40.800 -0.055 0.000 1.127 327 D HN 0.368 nan 8.370 nan 0.000 0.471 328 K N -0.256 120.066 120.400 -0.129 0.000 2.360 328 K HA -0.067 4.255 4.320 0.003 0.000 0.201 328 K C 1.808 178.167 176.600 -0.402 0.000 1.046 328 K CA 0.924 57.028 56.287 -0.306 0.000 0.945 328 K CB -0.211 32.239 32.500 -0.084 0.000 0.750 328 K HN 0.348 nan 8.250 nan 0.000 0.464 329 S N 0.009 115.572 115.700 -0.228 0.000 2.414 329 S HA -0.119 4.352 4.470 0.003 0.000 0.227 329 S C 1.922 176.379 174.600 -0.239 0.000 1.022 329 S CA 0.463 58.544 58.200 -0.198 0.000 0.958 329 S CB -0.076 63.057 63.200 -0.111 0.000 0.797 329 S HN 0.273 nan 8.310 nan 0.000 0.493 330 Q N 0.685 120.342 119.800 -0.238 0.000 2.291 330 Q HA 0.106 4.448 4.340 0.003 0.000 0.205 330 Q C 0.096 175.800 176.000 -0.494 0.000 0.970 330 Q CA 0.607 56.243 55.803 -0.279 0.000 0.876 330 Q CB -0.632 28.010 28.738 -0.160 0.000 0.935 330 Q HN 0.801 nan 8.270 nan 0.000 0.455 331 I N -1.549 118.775 120.570 -0.410 0.000 2.752 331 I HA -0.064 4.108 4.170 0.003 0.000 0.287 331 I C 0.446 176.320 176.117 -0.405 0.000 1.188 331 I CA 0.616 61.711 61.300 -0.343 0.000 1.427 331 I CB 0.441 38.314 38.000 -0.211 0.000 1.365 331 I HN 0.005 nan 8.210 nan 0.000 0.585 332 H N 0.870 119.939 119.070 -0.003 0.000 2.788 332 H HA 0.363 4.921 4.556 0.003 0.000 0.262 332 H C -0.579 174.757 175.328 0.013 0.000 0.968 332 H CA 0.053 56.102 56.048 0.001 0.000 1.218 332 H CB 0.565 30.323 29.762 -0.007 0.000 1.443 332 H HN 0.683 nan 8.280 nan 0.000 0.478 333 D N 0.317 120.794 120.400 0.129 0.000 2.970 333 D HA 0.205 4.847 4.640 0.003 0.000 0.230 333 D C -1.374 174.966 176.300 0.067 0.000 1.276 333 D CA -0.522 53.519 54.000 0.069 0.000 0.910 333 D CB 2.617 43.443 40.800 0.043 0.000 1.590 333 D HN 0.005 nan 8.370 nan 0.000 0.551 334 I N 3.182 123.776 120.570 0.039 0.000 2.339 334 I HA 0.455 4.627 4.170 0.003 0.000 0.290 334 I C -1.409 174.661 176.117 -0.078 0.000 0.994 334 I CA -0.680 60.642 61.300 0.037 0.000 1.191 334 I CB 1.120 39.164 38.000 0.074 0.000 1.343 334 I HN 0.150 nan 8.210 nan 0.000 0.458 335 V N 8.511 128.402 119.914 -0.038 0.000 2.370 335 V HA 0.334 4.456 4.120 0.003 0.000 0.283 335 V C 0.293 176.376 176.094 -0.018 0.000 1.023 335 V CA -0.701 61.534 62.300 -0.109 0.000 0.857 335 V CB 1.668 33.471 31.823 -0.033 0.000 0.985 335 V HN 0.507 nan 8.190 nan 0.000 0.443 336 L N 6.839 128.009 121.223 -0.088 0.000 2.356 336 L HA 0.410 4.752 4.340 0.003 0.000 0.282 336 L C -0.192 176.729 176.870 0.085 0.000 1.132 336 L CA -0.240 54.586 54.840 -0.023 0.000 0.923 336 L CB 0.541 42.533 42.059 -0.112 0.000 1.278 336 L HN 0.510 nan 8.230 nan 0.000 0.436 337 V N -0.092 119.902 119.914 0.134 0.000 2.881 337 V HA 1.003 5.125 4.120 0.003 0.000 0.316 337 V C 0.430 176.613 176.094 0.148 0.000 1.070 337 V CA -0.791 61.592 62.300 0.139 0.000 0.976 337 V CB 1.486 33.392 31.823 0.138 0.000 1.038 337 V HN 0.823 nan 8.190 nan 0.000 0.446 338 G N 0.891 109.760 108.800 0.115 0.000 3.233 338 G HA2 0.281 4.243 3.960 0.003 0.000 0.686 338 G HA3 0.281 4.243 3.960 0.003 0.000 0.686 338 G C 0.502 175.442 174.900 0.067 0.000 1.153 338 G CA -0.141 45.029 45.100 0.117 0.000 0.853 338 G HN 1.526 nan 8.290 nan 0.000 0.582 339 G N 0.356 109.179 108.800 0.038 0.000 2.462 339 G HA2 -0.005 3.957 3.960 0.003 0.000 0.220 339 G HA3 -0.005 3.957 3.960 0.003 0.000 0.220 339 G C 1.857 176.766 174.900 0.015 0.000 1.121 339 G CA 1.971 47.066 45.100 -0.009 0.000 0.758 339 G HN 1.245 nan 8.290 nan 0.000 0.559 340 S N -0.070 115.673 115.700 0.071 0.000 2.528 340 S HA -0.016 4.456 4.470 0.003 0.000 0.219 340 S C 2.502 177.134 174.600 0.054 0.000 0.985 340 S CA 1.184 59.458 58.200 0.123 0.000 0.914 340 S CB -0.119 63.248 63.200 0.280 0.000 0.776 340 S HN 0.666 nan 8.310 nan 0.000 0.526 341 T N 0.463 115.014 114.554 -0.004 0.000 3.072 341 T HA 0.025 4.377 4.350 0.003 0.000 0.266 341 T C 1.369 175.997 174.700 -0.120 0.000 1.127 341 T CA 0.347 62.381 62.100 -0.110 0.000 1.107 341 T CB -0.324 68.459 68.868 -0.142 0.000 0.910 341 T HN 0.349 nan 8.240 nan 0.000 0.513 342 R N 0.797 121.256 120.500 -0.068 0.000 2.377 342 R HA 0.180 4.522 4.340 0.003 0.000 0.207 342 R C 0.184 176.429 176.300 -0.092 0.000 1.075 342 R CA 0.337 56.394 56.100 -0.071 0.000 1.035 342 R CB -0.706 29.567 30.300 -0.045 0.000 0.857 342 R HN 0.484 nan 8.270 nan 0.000 0.475 343 I N 2.162 122.660 120.570 -0.121 0.000 2.396 343 I HA 0.072 4.244 4.170 0.003 0.000 0.289 343 I C -1.499 174.474 176.117 -0.240 0.000 1.056 343 I CA -2.351 58.852 61.300 -0.162 0.000 1.365 343 I CB 1.211 39.093 38.000 -0.196 0.000 1.407 343 I HN -0.211 nan 8.210 nan 0.000 0.509 344 P HA -0.162 nan 4.420 nan 0.000 0.214 344 P C 0.390 177.539 177.300 -0.251 0.000 1.163 344 P CA 1.553 64.544 63.100 -0.181 0.000 0.889 344 P CB 0.149 31.778 31.700 -0.118 0.000 0.790 345 K N -1.528 118.679 120.400 -0.322 0.000 2.832 345 K HA 0.206 4.528 4.320 0.003 0.000 0.211 345 K C 0.853 177.121 176.600 -0.554 0.000 1.112 345 K CA -0.271 55.817 56.287 -0.331 0.000 1.108 345 K CB -0.163 32.220 32.500 -0.195 0.000 0.899 345 K HN -0.024 nan 8.250 nan 0.000 0.464 346 I N 1.151 121.256 120.570 -0.775 0.000 2.928 346 I HA -0.119 4.053 4.170 0.003 0.000 0.266 346 I C 1.897 177.741 176.117 -0.455 0.000 1.234 346 I CA 1.369 62.289 61.300 -0.634 0.000 1.483 346 I CB 0.195 37.800 38.000 -0.658 0.000 1.097 346 I HN 0.290 nan 8.210 nan 0.000 0.455 347 Q N -0.165 119.409 119.800 -0.376 0.000 2.036 347 Q HA -0.144 4.198 4.340 0.003 0.000 0.195 347 Q C 2.130 177.981 176.000 -0.249 0.000 0.971 347 Q CA 0.932 56.543 55.803 -0.319 0.000 0.826 347 Q CB -0.150 28.440 28.738 -0.246 0.000 0.896 347 Q HN 0.278 nan 8.270 nan 0.000 0.449 348 K N 0.800 121.083 120.400 -0.195 0.000 2.281 348 K HA -0.144 4.178 4.320 0.003 0.000 0.203 348 K C 1.934 178.473 176.600 -0.101 0.000 1.046 348 K CA 0.592 56.802 56.287 -0.129 0.000 0.938 348 K CB -0.003 32.433 32.500 -0.107 0.000 0.737 348 K HN 0.183 nan 8.250 nan 0.000 0.458 349 L N 0.415 121.558 121.223 -0.133 0.000 1.976 349 L HA -0.220 4.122 4.340 0.003 0.000 0.209 349 L C 2.442 179.324 176.870 0.020 0.000 1.071 349 L CA 0.927 55.736 54.840 -0.052 0.000 0.746 349 L CB -0.381 41.636 42.059 -0.070 0.000 0.890 349 L HN 0.252 nan 8.230 nan 0.000 0.432 350 L N -0.752 120.411 121.223 -0.100 0.000 2.217 350 L HA -0.169 4.173 4.340 0.003 0.000 0.211 350 L C 2.421 179.174 176.870 -0.195 0.000 1.107 350 L CA 1.388 56.113 54.840 -0.192 0.000 0.783 350 L CB -0.425 41.367 42.059 -0.445 0.000 0.919 350 L HN 0.244 nan 8.230 nan 0.000 0.442 351 Q N -0.387 119.332 119.800 -0.135 0.000 1.990 351 Q HA -0.234 4.108 4.340 0.003 0.000 0.200 351 Q C 1.593 177.620 176.000 0.045 0.000 0.980 351 Q CA 2.225 57.985 55.803 -0.072 0.000 0.832 351 Q CB -0.051 28.642 28.738 -0.075 0.000 0.897 351 Q HN 0.507 nan 8.270 nan 0.000 0.427 352 D N -0.264 120.168 120.400 0.053 0.000 2.309 352 D HA -0.127 4.515 4.640 0.003 0.000 0.212 352 D C 1.253 177.664 176.300 0.185 0.000 0.968 352 D CA 0.567 54.620 54.000 0.088 0.000 0.882 352 D CB -0.164 40.659 40.800 0.038 0.000 0.918 352 D HN 0.307 nan 8.370 nan 0.000 0.503 353 F N -0.410 119.571 119.950 0.052 0.000 2.234 353 F HA -0.007 4.522 4.527 0.003 0.000 0.299 353 F C 0.701 176.742 175.800 0.402 0.000 1.087 353 F CA 0.694 58.789 58.000 0.158 0.000 1.340 353 F CB 0.145 39.198 39.000 0.089 0.000 1.031 353 F HN -0.117 nan 8.300 nan 0.000 0.500 354 F N 1.599 121.741 119.950 0.320 0.000 2.899 354 F HA 0.184 4.713 4.527 0.003 0.000 0.308 354 F C 0.247 176.108 175.800 0.103 0.000 1.221 354 F CA -0.896 57.220 58.000 0.193 0.000 1.265 354 F CB -0.526 38.516 39.000 0.071 0.000 1.253 354 F HN -0.090 nan 8.300 nan 0.000 0.534 355 N N 1.817 120.674 118.700 0.261 0.000 2.701 355 N HA -0.232 4.510 4.740 0.003 0.000 0.257 355 N C 0.962 176.534 175.510 0.103 0.000 0.969 355 N CA 1.322 54.451 53.050 0.131 0.000 0.786 355 N CB -1.170 37.363 38.487 0.077 0.000 0.917 355 N HN 0.786 nan 8.380 nan 0.000 0.541 356 G N -1.324 107.545 108.800 0.116 0.000 2.160 356 G HA2 -0.389 3.573 3.960 0.003 0.000 0.244 356 G HA3 -0.389 3.573 3.960 0.003 0.000 0.244 356 G C 0.208 175.149 174.900 0.068 0.000 1.022 356 G CA 0.586 45.729 45.100 0.072 0.000 0.741 356 G HN 0.755 nan 8.290 nan 0.000 0.508 357 K N 0.013 120.481 120.400 0.112 0.000 2.187 357 K HA 0.266 4.588 4.320 0.003 0.000 0.247 357 K C 0.180 176.807 176.600 0.045 0.000 1.019 357 K CA -0.322 56.023 56.287 0.096 0.000 0.893 357 K CB 0.276 32.880 32.500 0.172 0.000 1.025 357 K HN 0.070 nan 8.250 nan 0.000 0.500 358 E N 2.800 123.017 120.200 0.028 0.000 2.070 358 E HA 0.057 4.408 4.350 0.003 0.000 0.282 358 E C -0.271 176.307 176.600 -0.038 0.000 1.104 358 E CA -0.023 56.373 56.400 -0.008 0.000 0.876 358 E CB 0.371 30.067 29.700 -0.006 0.000 1.055 358 E HN 0.405 nan 8.360 nan 0.000 0.401 359 L N 2.992 124.171 121.223 -0.073 0.000 2.452 359 L HA 0.072 4.414 4.340 0.003 0.000 0.267 359 L C 0.730 177.508 176.870 -0.154 0.000 1.188 359 L CA 0.126 54.890 54.840 -0.126 0.000 0.821 359 L CB 0.319 42.283 42.059 -0.158 0.000 1.102 359 L HN 0.327 nan 8.230 nan 0.000 0.470 360 N N 1.508 120.067 118.700 -0.236 0.000 2.609 360 N HA 0.182 4.924 4.740 0.003 0.000 0.234 360 N C -0.260 175.044 175.510 -0.343 0.000 1.001 360 N CA -0.278 52.519 53.050 -0.421 0.000 0.926 360 N CB 0.446 38.496 38.487 -0.728 0.000 1.130 360 N HN 0.503 nan 8.380 nan 0.000 0.510 361 K N -0.659 119.677 120.400 -0.106 0.000 2.609 361 K HA 0.093 4.415 4.320 0.003 0.000 0.195 361 K C 0.836 177.507 176.600 0.119 0.000 1.144 361 K CA -0.255 56.056 56.287 0.040 0.000 1.084 361 K CB 0.270 32.744 32.500 -0.043 0.000 0.877 361 K HN 0.260 nan 8.250 nan 0.000 0.540 362 S N 0.701 116.522 115.700 0.203 0.000 2.382 362 S HA -0.022 4.450 4.470 0.003 0.000 0.228 362 S C 1.014 175.642 174.600 0.046 0.000 1.027 362 S CA 0.286 58.560 58.200 0.122 0.000 0.991 362 S CB -0.371 62.908 63.200 0.132 0.000 0.823 362 S HN 0.266 nan 8.310 nan 0.000 0.469 363 I N 3.630 124.215 120.570 0.025 0.000 2.315 363 I HA 0.237 4.409 4.170 0.003 0.000 0.291 363 I C -0.345 175.746 176.117 -0.043 0.000 1.006 363 I CA -1.005 60.185 61.300 -0.183 0.000 1.265 363 I CB 0.525 38.113 38.000 -0.688 0.000 1.387 363 I HN 0.273 nan 8.210 nan 0.000 0.475 364 N N 9.378 128.056 118.700 -0.036 0.000 2.347 364 N HA -0.067 4.675 4.740 0.003 0.000 0.278 364 N C -1.766 173.745 175.510 0.001 0.000 1.367 364 N CA -0.623 52.421 53.050 -0.010 0.000 0.898 364 N CB 0.155 38.634 38.487 -0.013 0.000 1.203 364 N HN 0.324 nan 8.380 nan 0.000 0.491 365 P HA -0.119 nan 4.420 nan 0.000 0.231 365 P C 0.192 177.509 177.300 0.028 0.000 1.154 365 P CA 0.987 64.112 63.100 0.042 0.000 0.762 365 P CB 0.301 32.023 31.700 0.037 0.000 0.790 366 D N -0.092 120.311 120.400 0.005 0.000 2.103 366 D HA -0.134 4.508 4.640 0.003 0.000 0.199 366 D C 1.730 178.038 176.300 0.014 0.000 0.978 366 D CA 1.195 55.191 54.000 -0.007 0.000 0.829 366 D CB -0.444 40.339 40.800 -0.028 0.000 0.981 366 D HN 0.416 nan 8.370 nan 0.000 0.464 367 E N 0.113 120.323 120.200 0.017 0.000 2.539 367 E HA 0.329 4.681 4.350 0.003 0.000 0.215 367 E C 1.669 178.292 176.600 0.038 0.000 0.965 367 E CA 0.199 56.617 56.400 0.029 0.000 1.019 367 E CB 0.121 29.841 29.700 0.033 0.000 1.059 367 E HN 0.117 nan 8.360 nan 0.000 0.496 368 A N 1.949 124.778 122.820 0.013 0.000 2.009 368 A HA -0.188 4.134 4.320 0.003 0.000 0.222 368 A C 2.390 179.992 177.584 0.030 0.000 1.175 368 A CA 1.834 53.854 52.037 -0.029 0.000 0.651 368 A CB -0.899 18.060 19.000 -0.068 0.000 0.815 368 A HN 0.158 nan 8.150 nan 0.000 0.459 369 V N -0.505 119.432 119.914 0.038 0.000 2.358 369 V HA -0.235 3.887 4.120 0.003 0.000 0.246 369 V C 3.028 179.140 176.094 0.030 0.000 1.047 369 V CA 1.842 64.158 62.300 0.026 0.000 1.035 369 V CB -1.298 30.528 31.823 0.005 0.000 0.658 369 V HN 0.654 nan 8.190 nan 0.000 0.452 370 A N -0.712 122.129 122.820 0.036 0.000 1.908 370 A HA -0.306 4.016 4.320 0.003 0.000 0.218 370 A C 2.147 179.756 177.584 0.041 0.000 1.181 370 A CA 2.272 54.323 52.037 0.023 0.000 0.627 370 A CB -0.865 18.146 19.000 0.019 0.000 0.818 370 A HN 0.608 nan 8.150 nan 0.000 0.445 371 Y N 0.627 120.890 120.300 -0.063 0.000 2.040 371 Y HA -0.217 4.335 4.550 0.003 0.000 0.275 371 Y C 2.581 178.431 175.900 -0.083 0.000 1.171 371 Y CA 1.959 60.014 58.100 -0.076 0.000 1.123 371 Y CB -0.877 37.513 38.460 -0.118 0.000 0.963 371 Y HN 0.239 nan 8.280 nan 0.000 0.493 372 G N -0.699 108.220 108.800 0.199 0.000 2.421 372 G HA2 -0.239 3.723 3.960 0.003 0.000 0.216 372 G HA3 -0.239 3.723 3.960 0.003 0.000 0.216 372 G C 1.855 176.746 174.900 -0.015 0.000 1.171 372 G CA 1.203 46.350 45.100 0.079 0.000 0.775 372 G HN 0.673 nan 8.290 nan 0.000 0.543 373 A N 1.529 124.338 122.820 -0.019 0.000 1.881 373 A HA -0.022 4.300 4.320 0.003 0.000 0.219 373 A C 2.873 180.429 177.584 -0.047 0.000 1.215 373 A CA 3.178 55.190 52.037 -0.042 0.000 0.648 373 A CB -1.216 17.762 19.000 -0.036 0.000 0.832 373 A HN 1.044 nan 8.150 nan 0.000 0.455 374 A N -1.097 121.690 122.820 -0.056 0.000 1.873 374 A HA -0.085 4.237 4.320 0.003 0.000 0.218 374 A C 2.295 179.827 177.584 -0.087 0.000 1.193 374 A CA 2.128 54.130 52.037 -0.058 0.000 0.629 374 A CB -1.261 17.691 19.000 -0.080 0.000 0.826 374 A HN 0.582 nan 8.150 nan 0.000 0.447 375 V N -0.242 119.568 119.914 -0.173 0.000 2.282 375 V HA -0.329 3.793 4.120 0.003 0.000 0.249 375 V C 2.811 178.810 176.094 -0.158 0.000 1.057 375 V CA 2.674 64.809 62.300 -0.274 0.000 1.032 375 V CB -0.638 31.043 31.823 -0.237 0.000 0.645 375 V HN 0.784 nan 8.190 nan 0.000 0.447 376 Q N -0.374 119.374 119.800 -0.086 0.000 2.172 376 Q HA -0.051 4.291 4.340 0.003 0.000 0.200 376 Q C 2.035 178.015 176.000 -0.033 0.000 0.964 376 Q CA 1.792 57.565 55.803 -0.050 0.000 0.855 376 Q CB -0.384 28.326 28.738 -0.046 0.000 0.918 376 Q HN 0.639 nan 8.270 nan 0.000 0.444 377 A N 0.111 122.914 122.820 -0.029 0.000 1.897 377 A HA 0.035 4.357 4.320 0.003 0.000 0.215 377 A C 2.264 179.860 177.584 0.020 0.000 1.181 377 A CA 1.472 53.506 52.037 -0.005 0.000 0.620 377 A CB -1.064 17.934 19.000 -0.004 0.000 0.821 377 A HN 0.489 nan 8.150 nan 0.000 0.443 378 A N 0.185 123.026 122.820 0.035 0.000 1.902 378 A HA -0.083 4.239 4.320 0.003 0.000 0.217 378 A C 1.979 179.602 177.584 0.065 0.000 1.181 378 A CA 1.622 53.721 52.037 0.104 0.000 0.623 378 A CB -0.523 18.620 19.000 0.238 0.000 0.818 378 A HN 0.398 nan 8.150 nan 0.000 0.443 379 I N -0.114 120.459 120.570 0.006 0.000 2.264 379 I HA -0.224 3.948 4.170 0.003 0.000 0.248 379 I C 2.275 178.405 176.117 0.022 0.000 1.111 379 I CA 1.332 62.637 61.300 0.008 0.000 1.382 379 I CB -1.279 36.712 38.000 -0.016 0.000 1.060 379 I HN 0.291 nan 8.210 nan 0.000 0.418 380 L N 0.145 121.378 121.223 0.017 0.000 2.376 380 L HA -0.034 4.308 4.340 0.003 0.000 0.219 380 L C 1.096 177.981 176.870 0.025 0.000 1.133 380 L CA 0.083 54.933 54.840 0.018 0.000 0.816 380 L CB -0.384 41.681 42.059 0.010 0.000 0.933 380 L HN 0.049 nan 8.230 nan 0.000 0.449 381 S N 0.442 116.164 115.700 0.036 0.000 2.537 381 S HA 0.350 4.822 4.470 0.003 0.000 0.286 381 S C 0.467 175.089 174.600 0.037 0.000 1.299 381 S CA -0.238 57.986 58.200 0.040 0.000 1.067 381 S CB 0.840 64.076 63.200 0.060 0.000 0.864 381 S HN 0.319 nan 8.310 nan 0.000 0.494 382 G N 0.834 109.651 108.800 0.028 0.000 2.544 382 G HA2 0.672 4.634 3.960 0.003 0.000 0.313 382 G HA3 0.672 4.634 3.960 0.003 0.000 0.313 382 G C -0.741 174.172 174.900 0.021 0.000 1.316 382 G CA 0.018 45.133 45.100 0.024 0.000 0.944 382 G HN 0.929 nan 8.290 nan 0.000 0.489 383 D N 0.000 120.412 120.400 0.020 0.000 6.856 383 D HA 0.000 4.642 4.640 0.003 0.000 0.175 383 D CA 0.000 nan 54.000 nan 0.000 0.868 383 D CB 0.000 nan 40.800 nan 0.000 0.688 383 D HN 0.000 nan 8.370 nan 0.000 0.683