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 3ntj_1_A DATA FIRST_RESID 8 DATA SEQUENCE KSSQDYMNNE LTYGAHNYDP IPVVLKRGKG VFVYDIEDRR YYDFLSAYSS DATA SEQUENCE VNQGHCHPDI LNAMINQAKK LTICSRAFFS DSLGVCERYL TNLFGYDKVL DATA SEQUENCE MMNTGAEASE TAYKLCRKWG YEVKKIPENS AKIIVCNNXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXPNFLKV PYDDLEALEK ELQDPNVCAF IVEPVQGEAG DATA SEQUENCE VIVPSDSYFP GVASLCKKYN VLFVADEVQT GLGRTGKLLC THHYGVKPDV DATA SEQUENCE ILLGKALSGG HYPISAILAN DDVMLVLKPG EHGSTYGGNP LAAAICVEAL DATA SEQUENCE KVLINEKLCE NADKLGAPFL QNLKEQLKDS KVVREVRGKG LLCAIEFKND DATA SEQUENCE LVNVWDICLK FKENGLITRS VHDKTVRLTP PLCITKEQLD ECTEIIVKTV DATA SEQUENCE KFFDDNL 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.615 176.600 0.026 0.000 0.988 8 K CA 0.000 56.223 56.287 -0.107 0.000 0.838 8 K CB 0.000 32.346 32.500 -0.256 0.000 1.064 9 S N -0.572 115.157 115.700 0.049 0.000 2.595 9 S HA 0.446 4.916 4.470 -0.000 0.000 0.281 9 S C 0.996 175.729 174.600 0.222 0.000 1.117 9 S CA -0.326 57.956 58.200 0.137 0.000 0.873 9 S CB 1.889 65.135 63.200 0.077 0.000 1.108 9 S HN 0.427 nan 8.310 nan 0.000 0.477 10 S N 1.042 116.872 115.700 0.215 0.000 2.451 10 S HA -0.340 4.130 4.470 -0.000 0.000 0.272 10 S C 1.871 176.578 174.600 0.177 0.000 1.136 10 S CA 2.590 60.903 58.200 0.190 0.000 1.209 10 S CB -0.904 62.362 63.200 0.111 0.000 1.130 10 S HN 0.853 nan 8.310 nan 0.000 0.440 11 Q N 1.175 121.043 119.800 0.113 0.000 2.030 11 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 11 Q C 1.723 177.762 176.000 0.065 0.000 0.986 11 Q CA 1.957 57.807 55.803 0.079 0.000 0.843 11 Q CB -0.649 28.120 28.738 0.052 0.000 0.904 11 Q HN 0.492 nan 8.270 nan 0.000 0.420 12 D N -1.129 119.290 120.400 0.033 0.000 2.133 12 D HA -0.214 4.426 4.640 -0.000 0.000 0.192 12 D C 1.753 178.027 176.300 -0.043 0.000 1.001 12 D CA 1.509 55.482 54.000 -0.045 0.000 0.844 12 D CB -0.253 40.461 40.800 -0.143 0.000 0.944 12 D HN 0.352 nan 8.370 nan 0.000 0.447 13 Y N 0.415 120.739 120.300 0.039 0.000 2.181 13 Y HA -0.107 4.442 4.550 -0.000 0.000 0.288 13 Y C 2.661 178.590 175.900 0.048 0.000 1.146 13 Y CA 0.947 59.073 58.100 0.044 0.000 1.164 13 Y CB -0.304 38.176 38.460 0.034 0.000 0.982 13 Y HN -0.042 nan 8.280 nan 0.000 0.515 14 M N -0.598 119.115 119.600 0.189 0.000 2.175 14 M HA -0.221 4.259 4.480 -0.000 0.000 0.264 14 M C 1.689 178.036 176.300 0.079 0.000 1.063 14 M CA 1.293 56.664 55.300 0.119 0.000 1.119 14 M CB -0.238 32.416 32.600 0.090 0.000 1.377 14 M HN 0.217 nan 8.290 nan 0.000 0.415 15 N N 0.512 119.247 118.700 0.058 0.000 2.244 15 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 15 N C 1.346 176.876 175.510 0.034 0.000 1.016 15 N CA 1.130 54.195 53.050 0.025 0.000 0.866 15 N CB -0.654 37.838 38.487 0.008 0.000 0.980 15 N HN 0.333 nan 8.380 nan 0.000 0.430 16 N N 1.481 120.226 118.700 0.076 0.000 2.058 16 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 16 N C 1.420 177.047 175.510 0.194 0.000 1.037 16 N CA 1.241 54.381 53.050 0.151 0.000 0.848 16 N CB -0.062 38.518 38.487 0.154 0.000 1.021 16 N HN 0.249 nan 8.380 nan 0.000 0.422 17 E N -0.021 120.283 120.200 0.172 0.000 2.070 17 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 17 E C 2.031 178.716 176.600 0.142 0.000 1.004 17 E CA 1.100 57.601 56.400 0.168 0.000 0.805 17 E CB -0.247 29.539 29.700 0.142 0.000 0.744 17 E HN 0.446 nan 8.360 nan 0.000 0.451 18 L N 0.316 121.588 121.223 0.082 0.000 2.131 18 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 18 L C 2.839 179.781 176.870 0.120 0.000 1.092 18 L CA 1.632 56.512 54.840 0.066 0.000 0.759 18 L CB -0.605 41.422 42.059 -0.053 0.000 0.903 18 L HN 0.261 nan 8.230 nan 0.000 0.435 19 T N -3.243 111.280 114.554 -0.052 0.000 3.057 19 T HA -0.066 4.284 4.350 -0.000 0.000 0.254 19 T C 1.340 175.786 174.700 -0.423 0.000 1.094 19 T CA 0.529 62.467 62.100 -0.270 0.000 1.088 19 T CB 0.007 68.592 68.868 -0.471 0.000 0.934 19 T HN 0.257 nan 8.240 nan 0.000 0.497 20 Y N 0.834 121.180 120.300 0.078 0.000 2.430 20 Y HA 0.555 5.105 4.550 -0.000 0.000 0.254 20 Y C 1.483 177.416 175.900 0.055 0.000 1.088 20 Y CA -0.837 57.295 58.100 0.053 0.000 1.267 20 Y CB 0.372 38.859 38.460 0.044 0.000 1.204 20 Y HN 0.339 nan 8.280 nan 0.000 0.515 21 G N 0.116 109.035 108.800 0.198 0.000 2.432 21 G HA2 0.592 4.552 3.960 -0.000 0.000 0.331 21 G HA3 0.592 4.552 3.960 -0.000 0.000 0.331 21 G C -0.597 174.382 174.900 0.132 0.000 1.170 21 G CA -0.459 44.736 45.100 0.157 0.000 0.943 21 G HN 0.235 nan 8.290 nan 0.000 0.483 22 A N 0.798 123.665 122.820 0.077 0.000 2.555 22 A HA 0.267 4.587 4.320 -0.000 0.000 0.233 22 A C 0.226 177.905 177.584 0.159 0.000 1.060 22 A CA -0.053 51.991 52.037 0.012 0.000 0.759 22 A CB -0.037 18.968 19.000 0.008 0.000 0.995 22 A HN 0.713 nan 8.150 nan 0.000 0.506 23 H N 2.557 121.641 119.070 0.023 0.000 2.794 23 H HA 0.063 4.619 4.556 -0.000 0.000 0.256 23 H C 0.917 176.238 175.328 -0.011 0.000 1.637 23 H CA 0.158 56.220 56.048 0.022 0.000 1.222 23 H CB -0.426 29.337 29.762 0.002 0.000 1.545 23 H HN 0.791 nan 8.280 nan 0.000 0.518 24 N N -0.224 118.519 118.700 0.071 0.000 2.280 24 N HA -0.071 4.669 4.740 -0.000 0.000 0.192 24 N C -0.437 174.857 175.510 -0.360 0.000 1.109 24 N CA 0.072 53.028 53.050 -0.156 0.000 0.855 24 N CB 0.480 38.817 38.487 -0.250 0.000 0.974 24 N HN 0.182 nan 8.380 nan 0.000 0.482 25 Y N -0.073 120.267 120.300 0.066 0.000 2.602 25 Y HA 0.432 4.981 4.550 -0.000 0.000 0.342 25 Y C -0.687 175.248 175.900 0.059 0.000 1.029 25 Y CA -1.276 56.861 58.100 0.063 0.000 1.080 25 Y CB 1.701 40.204 38.460 0.071 0.000 1.284 25 Y HN -0.160 nan 8.280 nan 0.000 0.485 26 D N 1.874 122.423 120.400 0.249 0.000 2.443 26 D HA 0.383 5.023 4.640 -0.000 0.000 0.281 26 D C -2.829 173.624 176.300 0.256 0.000 1.210 26 D CA -1.715 52.379 54.000 0.156 0.000 0.875 26 D CB 0.560 41.383 40.800 0.039 0.000 1.125 26 D HN 0.132 nan 8.370 nan 0.000 0.503 27 P HA 0.296 nan 4.420 nan 0.000 0.276 27 P C 0.047 177.553 177.300 0.343 0.000 1.244 27 P CA -0.744 62.503 63.100 0.245 0.000 0.801 27 P CB 0.839 32.619 31.700 0.133 0.000 1.006 28 I N 3.420 124.105 120.570 0.192 0.000 2.683 28 I HA -0.003 4.167 4.170 -0.000 0.000 0.286 28 I C -1.476 174.663 176.117 0.037 0.000 1.175 28 I CA -1.836 59.468 61.300 0.007 0.000 1.429 28 I CB -0.201 37.676 38.000 -0.204 0.000 1.371 28 I HN 0.258 nan 8.210 nan 0.000 0.569 29 P HA 0.070 nan 4.420 nan 0.000 0.231 29 P C -0.345 176.950 177.300 -0.008 0.000 1.756 29 P CA 0.278 63.414 63.100 0.059 0.000 0.990 29 P CB 0.177 31.938 31.700 0.100 0.000 1.973 30 V N 1.883 121.759 119.914 -0.062 0.000 2.656 30 V HA 0.408 4.528 4.120 -0.000 0.000 0.307 30 V C -0.865 175.174 176.094 -0.091 0.000 1.051 30 V CA -0.926 61.306 62.300 -0.114 0.000 0.893 30 V CB 2.853 34.497 31.823 -0.299 0.000 0.999 30 V HN -0.105 nan 8.190 nan 0.000 0.426 31 V N 7.955 127.832 119.914 -0.061 0.000 2.326 31 V HA 0.464 4.584 4.120 -0.000 0.000 0.281 31 V C -0.063 175.971 176.094 -0.099 0.000 1.015 31 V CA -0.449 61.809 62.300 -0.070 0.000 0.823 31 V CB 1.172 32.973 31.823 -0.036 0.000 1.009 31 V HN 0.730 nan 8.190 nan 0.000 0.436 32 L N 5.319 126.472 121.223 -0.117 0.000 2.334 32 L HA 0.523 4.862 4.340 -0.000 0.000 0.277 32 L C 1.076 177.876 176.870 -0.116 0.000 1.075 32 L CA -0.374 54.407 54.840 -0.099 0.000 0.804 32 L CB 1.314 43.303 42.059 -0.116 0.000 1.174 32 L HN 0.760 nan 8.230 nan 0.000 0.438 33 K N 1.658 122.014 120.400 -0.074 0.000 2.412 33 K HA 0.302 4.621 4.320 -0.000 0.000 0.202 33 K C 0.449 177.023 176.600 -0.043 0.000 1.102 33 K CA -0.405 55.829 56.287 -0.087 0.000 1.027 33 K CB 1.073 33.514 32.500 -0.098 0.000 0.931 33 K HN 0.524 nan 8.250 nan 0.000 0.557 34 R N 0.126 120.630 120.500 0.005 0.000 2.594 34 R HA 0.416 4.755 4.340 -0.000 0.000 0.265 34 R C -1.697 174.654 176.300 0.084 0.000 1.070 34 R CA -0.653 55.471 56.100 0.041 0.000 0.909 34 R CB 2.170 32.490 30.300 0.034 0.000 1.243 34 R HN 0.223 nan 8.270 nan 0.000 0.455 35 G N 2.171 110.983 108.800 0.020 0.000 2.571 35 G HA2 0.594 4.554 3.960 -0.000 0.000 0.304 35 G HA3 0.594 4.554 3.960 -0.000 0.000 0.304 35 G C -1.679 173.316 174.900 0.158 0.000 1.314 35 G CA -0.404 44.661 45.100 -0.058 0.000 0.975 35 G HN 0.356 nan 8.290 nan 0.000 0.485 36 K N 0.698 121.250 120.400 0.255 0.000 2.619 36 K HA 0.602 4.922 4.320 -0.000 0.000 0.251 36 K C 0.720 177.468 176.600 0.246 0.000 0.987 36 K CA 0.704 57.143 56.287 0.254 0.000 0.844 36 K CB 1.321 33.973 32.500 0.253 0.000 1.237 36 K HN 1.480 nan 8.250 nan 0.000 0.447 37 G N 1.405 110.323 108.800 0.196 0.000 2.646 37 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.324 37 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.324 37 G C 0.689 175.641 174.900 0.087 0.000 1.195 37 G CA 0.452 45.622 45.100 0.116 0.000 0.976 37 G HN 0.720 nan 8.290 nan 0.000 0.546 38 V N 1.083 120.961 119.914 -0.059 0.000 3.647 38 V HA 0.539 4.659 4.120 -0.000 0.000 0.279 38 V C 0.211 176.124 176.094 -0.302 0.000 1.314 38 V CA 0.541 62.721 62.300 -0.201 0.000 1.125 38 V CB -0.423 31.203 31.823 -0.329 0.000 0.907 38 V HN 0.356 nan 8.190 nan 0.000 0.434 39 F N -0.068 119.898 119.950 0.027 0.000 2.458 39 F HA 0.667 5.194 4.527 -0.000 0.000 0.330 39 F C 0.108 175.725 175.800 -0.305 0.000 1.082 39 F CA -1.032 56.842 58.000 -0.211 0.000 0.995 39 F CB 1.696 40.462 39.000 -0.390 0.000 1.170 39 F HN -0.120 nan 8.300 nan 0.000 0.478 40 V N -0.226 119.555 119.914 -0.222 0.000 3.046 40 V HA 0.675 4.795 4.120 -0.000 0.000 0.316 40 V C -1.710 174.110 176.094 -0.456 0.000 1.104 40 V CA -1.261 60.867 62.300 -0.287 0.000 1.006 40 V CB 1.979 33.678 31.823 -0.206 0.000 1.058 40 V HN 0.620 nan 8.190 nan 0.000 0.440 41 Y N 0.819 121.141 120.300 0.037 0.000 2.421 41 Y HA 0.609 5.159 4.550 -0.000 0.000 0.339 41 Y C -0.104 175.826 175.900 0.050 0.000 0.996 41 Y CA -0.877 57.254 58.100 0.051 0.000 1.046 41 Y CB 1.593 40.039 38.460 -0.024 0.000 1.226 41 Y HN 0.963 nan 8.280 nan 0.000 0.445 42 D N 1.021 121.571 120.400 0.250 0.000 2.478 42 D HA 0.113 4.752 4.640 -0.000 0.000 0.269 42 D C 1.078 177.427 176.300 0.083 0.000 1.232 42 D CA -0.357 53.733 54.000 0.148 0.000 1.059 42 D CB 0.814 41.743 40.800 0.216 0.000 1.104 42 D HN 0.336 nan 8.370 nan 0.000 0.566 43 I N -0.411 120.181 120.570 0.037 0.000 2.248 43 I HA -0.218 3.951 4.170 -0.000 0.000 0.248 43 I C 1.425 177.578 176.117 0.059 0.000 1.107 43 I CA 1.449 62.767 61.300 0.029 0.000 1.373 43 I CB -1.250 36.790 38.000 0.066 0.000 1.055 43 I HN 0.489 nan 8.210 nan 0.000 0.418 44 E N 0.408 120.651 120.200 0.071 0.000 2.403 44 E HA 0.008 4.358 4.350 -0.000 0.000 0.188 44 E C -0.057 176.566 176.600 0.039 0.000 1.056 44 E CA -0.004 56.428 56.400 0.054 0.000 0.892 44 E CB -0.100 29.633 29.700 0.055 0.000 1.049 44 E HN 0.232 nan 8.360 nan 0.000 0.465 45 D N 0.351 120.783 120.400 0.052 0.000 3.041 45 D HA -0.208 4.432 4.640 -0.000 0.000 0.220 45 D C -0.298 176.026 176.300 0.041 0.000 1.157 45 D CA 0.661 54.688 54.000 0.047 0.000 0.876 45 D CB -0.678 40.121 40.800 -0.002 0.000 1.107 45 D HN 0.337 nan 8.370 nan 0.000 0.422 46 R N 0.605 121.116 120.500 0.017 0.000 2.539 46 R HA 0.418 4.758 4.340 -0.000 0.000 0.275 46 R C 0.827 176.994 176.300 -0.222 0.000 1.077 46 R CA -0.170 55.842 56.100 -0.147 0.000 1.097 46 R CB 1.281 31.443 30.300 -0.230 0.000 1.018 46 R HN 0.072 nan 8.270 nan 0.000 0.483 47 R N 2.263 122.495 120.500 -0.447 0.000 2.514 47 R HA 0.302 4.641 4.340 -0.000 0.000 0.301 47 R C -1.397 174.486 176.300 -0.695 0.000 0.962 47 R CA -0.478 55.295 56.100 -0.545 0.000 0.882 47 R CB 0.861 30.838 30.300 -0.539 0.000 1.143 47 R HN 0.504 nan 8.270 nan 0.000 0.452 48 Y N 2.092 122.242 120.300 -0.251 0.000 2.499 48 Y HA 0.300 4.850 4.550 -0.000 0.000 0.347 48 Y C -0.741 175.176 175.900 0.027 0.000 0.987 48 Y CA -0.939 57.110 58.100 -0.085 0.000 1.044 48 Y CB 1.233 39.663 38.460 -0.050 0.000 1.245 48 Y HN 0.441 nan 8.280 nan 0.000 0.461 49 Y N 1.584 122.071 120.300 0.310 0.000 2.496 49 Y HA 0.038 4.588 4.550 -0.000 0.000 0.334 49 Y C 0.479 176.495 175.900 0.193 0.000 1.080 49 Y CA -0.044 58.173 58.100 0.196 0.000 1.355 49 Y CB 0.418 38.975 38.460 0.162 0.000 1.193 49 Y HN 0.508 nan 8.280 nan 0.000 0.523 50 D N 3.721 124.284 120.400 0.271 0.000 2.336 50 D HA 0.027 4.667 4.640 -0.000 0.000 0.249 50 D C -0.546 175.872 176.300 0.196 0.000 1.213 50 D CA 0.077 54.189 54.000 0.187 0.000 0.870 50 D CB 0.182 41.079 40.800 0.162 0.000 1.076 50 D HN 0.385 nan 8.370 nan 0.000 0.483 51 F N 3.509 123.409 119.950 -0.083 0.000 2.647 51 F HA 0.205 4.732 4.527 -0.000 0.000 0.300 51 F C 1.167 176.876 175.800 -0.152 0.000 1.106 51 F CA -0.263 57.656 58.000 -0.135 0.000 1.313 51 F CB 0.436 39.331 39.000 -0.175 0.000 1.007 51 F HN 0.352 nan 8.300 nan 0.000 0.536 52 L N -1.039 120.128 121.223 -0.094 0.000 2.685 52 L HA 0.256 4.595 4.340 -0.000 0.000 0.235 52 L C 1.250 177.984 176.870 -0.227 0.000 1.070 52 L CA 0.704 55.419 54.840 -0.210 0.000 0.888 52 L CB -0.121 41.739 42.059 -0.332 0.000 1.203 52 L HN -0.044 nan 8.230 nan 0.000 0.499 53 S N 1.118 116.711 115.700 -0.178 0.000 3.549 53 S HA -0.225 4.245 4.470 -0.000 0.000 0.366 53 S C 0.904 175.397 174.600 -0.178 0.000 1.012 53 S CA 0.866 58.951 58.200 -0.191 0.000 1.141 53 S CB -2.259 60.817 63.200 -0.207 0.000 0.910 53 S HN 1.268 nan 8.310 nan 0.000 0.471 54 A N -0.731 121.979 122.820 -0.183 0.000 2.640 54 A HA -0.202 4.117 4.320 -0.000 0.000 0.300 54 A C 0.535 178.092 177.584 -0.044 0.000 1.499 54 A CA 1.246 53.195 52.037 -0.147 0.000 0.759 54 A CB -2.230 16.743 19.000 -0.045 0.000 1.048 54 A HN 1.827 nan 8.150 nan 0.000 0.450 55 Y N -2.257 118.015 120.300 -0.047 0.000 3.078 55 Y HA -0.147 4.403 4.550 -0.000 0.000 0.202 55 Y C 1.320 177.185 175.900 -0.058 0.000 1.322 55 Y CA 1.537 59.610 58.100 -0.046 0.000 1.118 55 Y CB -2.242 36.198 38.460 -0.033 0.000 1.343 55 Y HN 1.533 nan 8.280 nan 0.000 0.499 56 S N -2.956 112.744 115.700 0.000 0.000 2.765 56 S HA -0.281 4.189 4.470 -0.000 0.000 0.266 56 S C 1.538 176.115 174.600 -0.038 0.000 1.302 56 S CA 1.018 59.200 58.200 -0.030 0.000 1.274 56 S CB -1.297 61.901 63.200 -0.004 0.000 1.559 56 S HN 0.679 nan 8.310 nan 0.000 0.658 57 S N 0.205 115.885 115.700 -0.034 0.000 2.453 57 S HA 0.036 4.506 4.470 -0.000 0.000 0.231 57 S C 1.122 175.673 174.600 -0.081 0.000 1.005 57 S CA 1.167 59.344 58.200 -0.038 0.000 0.949 57 S CB 0.214 63.404 63.200 -0.017 0.000 0.774 57 S HN 0.968 nan 8.310 nan 0.000 0.510 58 V N 0.080 119.901 119.914 -0.156 0.000 2.737 58 V HA 0.461 4.581 4.120 -0.000 0.000 0.320 58 V C 0.509 176.492 176.094 -0.185 0.000 1.174 58 V CA -0.656 61.513 62.300 -0.217 0.000 1.355 58 V CB -0.231 31.300 31.823 -0.487 0.000 1.558 58 V HN 0.032 nan 8.190 nan 0.000 0.618 59 N N 1.868 120.495 118.700 -0.122 0.000 2.149 59 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 59 N C 1.592 177.047 175.510 -0.091 0.000 1.019 59 N CA 1.889 54.874 53.050 -0.108 0.000 0.857 59 N CB -0.211 38.228 38.487 -0.079 0.000 0.997 59 N HN 0.693 nan 8.380 nan 0.000 0.426 60 Q N -0.294 119.463 119.800 -0.071 0.000 2.436 60 Q HA 0.258 4.598 4.340 -0.000 0.000 0.209 60 Q C 0.588 176.616 176.000 0.047 0.000 0.965 60 Q CA 0.586 56.367 55.803 -0.037 0.000 0.910 60 Q CB -0.030 28.647 28.738 -0.103 0.000 0.980 60 Q HN 0.373 nan 8.270 nan 0.000 0.491 61 G N -0.198 108.586 108.800 -0.027 0.000 2.712 61 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 61 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 61 G C -1.369 173.540 174.900 0.015 0.000 1.181 61 G CA -0.958 44.133 45.100 -0.015 0.000 0.762 61 G HN 0.341 nan 8.290 nan 0.000 0.641 62 H N -0.442 118.656 119.070 0.047 0.000 3.094 62 H HA 0.270 4.826 4.556 -0.000 0.000 0.320 62 H C 1.608 176.990 175.328 0.091 0.000 1.000 62 H CA 1.399 57.474 56.048 0.046 0.000 1.413 62 H CB 0.280 30.063 29.762 0.034 0.000 1.405 62 H HN 1.310 nan 8.280 nan 0.000 0.586 63 C N 2.751 122.175 119.300 0.205 0.000 4.365 63 C HA -0.208 4.252 4.460 -0.000 0.000 0.299 63 C C 0.718 175.870 174.990 0.271 0.000 1.409 63 C CA 0.191 59.338 59.018 0.214 0.000 2.007 63 C CB -2.860 24.969 27.740 0.149 0.000 1.264 63 C HN 0.848 nan 8.230 nan 0.000 0.777 64 H N 1.535 120.739 119.070 0.223 0.000 3.107 64 H HA 0.075 4.631 4.556 -0.000 0.000 0.301 64 H C -1.023 174.357 175.328 0.087 0.000 0.981 64 H CA -0.168 55.958 56.048 0.129 0.000 1.443 64 H CB 1.019 30.833 29.762 0.087 0.000 1.479 64 H HN 0.245 nan 8.280 nan 0.000 0.564 65 P HA -0.121 nan 4.420 nan 0.000 0.216 65 P C 1.089 178.449 177.300 0.101 0.000 1.153 65 P CA 0.952 64.071 63.100 0.033 0.000 0.848 65 P CB 0.487 32.145 31.700 -0.070 0.000 0.787 66 D N -0.477 120.070 120.400 0.245 0.000 2.104 66 D HA -0.133 4.506 4.640 -0.000 0.000 0.194 66 D C 2.033 178.346 176.300 0.023 0.000 0.994 66 D CA 1.062 55.153 54.000 0.152 0.000 0.830 66 D CB -0.690 40.234 40.800 0.206 0.000 0.959 66 D HN 0.198 nan 8.370 nan 0.000 0.452 67 I N 0.381 120.946 120.570 -0.009 0.000 2.142 67 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 67 I C 2.412 178.326 176.117 -0.338 0.000 1.078 67 I CA 0.480 61.629 61.300 -0.252 0.000 1.343 67 I CB -0.274 37.483 38.000 -0.406 0.000 1.046 67 I HN 0.010 nan 8.210 nan 0.000 0.405 68 L N 1.463 122.507 121.223 -0.299 0.000 2.129 68 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 68 L C 1.983 178.823 176.870 -0.050 0.000 1.087 68 L CA 1.997 56.766 54.840 -0.119 0.000 0.757 68 L CB -1.005 41.104 42.059 0.083 0.000 0.896 68 L HN 0.226 nan 8.230 nan 0.000 0.434 69 N N -0.294 118.381 118.700 -0.042 0.000 2.062 69 N HA -0.136 4.604 4.740 -0.000 0.000 0.191 69 N C 1.904 177.387 175.510 -0.044 0.000 1.042 69 N CA 1.759 54.793 53.050 -0.027 0.000 0.845 69 N CB -0.420 38.058 38.487 -0.015 0.000 1.024 69 N HN 0.465 nan 8.380 nan 0.000 0.424 70 A N 0.923 123.701 122.820 -0.071 0.000 1.915 70 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 70 A C 2.312 179.851 177.584 -0.075 0.000 1.198 70 A CA 2.129 54.116 52.037 -0.083 0.000 0.647 70 A CB -0.937 17.994 19.000 -0.117 0.000 0.825 70 A HN 0.568 nan 8.150 nan 0.000 0.456 71 M N -0.555 118.996 119.600 -0.082 0.000 2.080 71 M HA -0.139 4.341 4.480 -0.000 0.000 0.260 71 M C 1.941 178.236 176.300 -0.009 0.000 1.068 71 M CA 2.047 57.322 55.300 -0.042 0.000 1.109 71 M CB -0.312 32.282 32.600 -0.010 0.000 1.342 71 M HN 0.480 nan 8.290 nan 0.000 0.405 72 I N 0.224 120.792 120.570 -0.003 0.000 2.252 72 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 72 I C 1.874 177.990 176.117 -0.001 0.000 1.102 72 I CA 0.830 62.136 61.300 0.009 0.000 1.385 72 I CB -0.963 37.045 38.000 0.013 0.000 1.064 72 I HN 0.360 nan 8.210 nan 0.000 0.414 73 N N 0.842 119.534 118.700 -0.014 0.000 2.104 73 N HA -0.254 4.486 4.740 -0.000 0.000 0.190 73 N C 1.882 177.381 175.510 -0.018 0.000 1.024 73 N CA 1.438 54.477 53.050 -0.017 0.000 0.853 73 N CB -0.369 38.102 38.487 -0.026 0.000 1.008 73 N HN 0.367 nan 8.380 nan 0.000 0.424 74 Q N 0.881 120.666 119.800 -0.025 0.000 2.049 74 Q HA 0.171 4.511 4.340 -0.000 0.000 0.198 74 Q C 1.838 177.831 176.000 -0.010 0.000 0.971 74 Q CA 1.607 57.395 55.803 -0.026 0.000 0.833 74 Q CB -0.638 28.072 28.738 -0.048 0.000 0.896 74 Q HN 0.299 nan 8.270 nan 0.000 0.434 75 A N 0.612 123.432 122.820 0.001 0.000 2.076 75 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 75 A C 1.863 179.459 177.584 0.020 0.000 1.160 75 A CA 1.638 53.688 52.037 0.022 0.000 0.653 75 A CB -0.448 18.578 19.000 0.043 0.000 0.801 75 A HN 0.393 nan 8.150 nan 0.000 0.455 76 K N -0.416 119.991 120.400 0.011 0.000 2.167 76 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 76 K C 1.831 178.435 176.600 0.007 0.000 1.052 76 K CA 1.391 57.684 56.287 0.010 0.000 0.956 76 K CB -0.057 32.446 32.500 0.006 0.000 0.735 76 K HN 0.508 nan 8.250 nan 0.000 0.451 77 K N -0.063 120.338 120.400 0.002 0.000 2.078 77 K HA 0.075 4.395 4.320 -0.000 0.000 0.203 77 K C 0.180 176.782 176.600 0.003 0.000 1.043 77 K CA 0.489 56.776 56.287 -0.000 0.000 0.960 77 K CB 0.267 32.764 32.500 -0.005 0.000 0.761 77 K HN -0.091 nan 8.250 nan 0.000 0.448 78 L N -0.065 121.160 121.223 0.004 0.000 2.735 78 L HA 0.068 4.408 4.340 -0.000 0.000 0.258 78 L C 0.015 176.890 176.870 0.008 0.000 0.920 78 L CA -0.048 54.797 54.840 0.008 0.000 0.958 78 L CB 1.758 43.820 42.059 0.006 0.000 1.499 78 L HN 0.212 nan 8.230 nan 0.000 0.441 79 T N 1.945 116.510 114.554 0.019 0.000 3.018 79 T HA 0.459 4.808 4.350 -0.000 0.000 0.246 79 T C 0.521 175.231 174.700 0.017 0.000 1.026 79 T CA 0.717 62.837 62.100 0.034 0.000 1.081 79 T CB 0.342 69.258 68.868 0.080 0.000 0.970 79 T HN 0.528 nan 8.240 nan 0.000 0.475 80 I N 0.236 120.801 120.570 -0.008 0.000 2.771 80 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 80 I C -0.546 175.550 176.117 -0.036 0.000 1.527 80 I CA -1.033 60.228 61.300 -0.065 0.000 1.024 80 I CB 1.779 39.667 38.000 -0.187 0.000 1.388 80 I HN 0.335 nan 8.210 nan 0.000 0.447 81 C N 3.046 122.334 119.300 -0.021 0.000 3.931 81 C HA 0.679 5.139 4.460 -0.000 0.000 0.378 81 C C 0.637 175.649 174.990 0.036 0.000 1.554 81 C CA 0.145 59.205 59.018 0.071 0.000 1.926 81 C CB -0.926 26.908 27.740 0.157 0.000 2.837 81 C HN 1.597 nan 8.230 nan 0.000 0.701 82 S N 0.766 116.416 115.700 -0.082 0.000 3.656 82 S HA -0.114 4.356 4.470 -0.000 0.000 0.764 82 S C -0.041 174.447 174.600 -0.187 0.000 1.134 82 S CA 0.119 58.224 58.200 -0.158 0.000 1.138 82 S CB -0.703 62.382 63.200 -0.193 0.000 0.596 82 S HN 0.642 nan 8.310 nan 0.000 0.459 83 R N 1.282 121.659 120.500 -0.205 0.000 2.328 83 R HA 0.323 4.663 4.340 -0.000 0.000 0.200 83 R C 2.239 178.328 176.300 -0.351 0.000 0.983 83 R CA 0.947 56.907 56.100 -0.234 0.000 1.062 83 R CB -1.738 28.462 30.300 -0.168 0.000 0.956 83 R HN 0.902 nan 8.270 nan 0.000 0.479 84 A N 0.155 122.667 122.820 -0.514 0.000 2.066 84 A HA 0.075 4.395 4.320 -0.000 0.000 0.218 84 A C 0.243 177.307 177.584 -0.867 0.000 1.157 84 A CA 0.938 52.494 52.037 -0.802 0.000 0.670 84 A CB -0.004 18.275 19.000 -1.202 0.000 0.804 84 A HN 0.121 nan 8.150 nan 0.000 0.453 85 F N -3.570 116.281 119.950 -0.166 0.000 2.790 85 F HA 0.701 5.228 4.527 -0.000 0.000 0.337 85 F C -0.461 175.190 175.800 -0.249 0.000 1.163 85 F CA -2.022 55.890 58.000 -0.147 0.000 0.997 85 F CB 0.436 39.424 39.000 -0.019 0.000 1.437 85 F HN -0.091 nan 8.300 nan 0.000 0.512 86 F N 0.299 120.376 119.950 0.211 0.000 2.470 86 F HA 0.633 5.160 4.527 -0.000 0.000 0.329 86 F C 0.289 176.136 175.800 0.078 0.000 1.072 86 F CA -0.575 57.485 58.000 0.101 0.000 0.989 86 F CB 1.968 41.010 39.000 0.069 0.000 1.193 86 F HN 0.412 nan 8.300 nan 0.000 0.481 87 S N -0.452 115.395 115.700 0.245 0.000 2.600 87 S HA 0.309 4.779 4.470 -0.000 0.000 0.300 87 S C 0.193 174.863 174.600 0.117 0.000 1.087 87 S CA -0.737 57.548 58.200 0.141 0.000 0.965 87 S CB 1.689 64.935 63.200 0.077 0.000 1.089 87 S HN 0.625 nan 8.310 nan 0.000 0.496 88 D N 1.519 121.958 120.400 0.066 0.000 2.117 88 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 88 D C 1.754 178.074 176.300 0.032 0.000 0.987 88 D CA 1.662 55.685 54.000 0.039 0.000 0.829 88 D CB -0.950 39.859 40.800 0.016 0.000 0.961 88 D HN 0.464 nan 8.370 nan 0.000 0.460 89 S N -0.508 115.205 115.700 0.022 0.000 2.383 89 S HA -0.097 4.372 4.470 -0.000 0.000 0.227 89 S C 1.811 176.418 174.600 0.011 0.000 1.026 89 S CA 0.566 58.768 58.200 0.003 0.000 0.981 89 S CB -0.449 62.740 63.200 -0.018 0.000 0.818 89 S HN 0.229 nan 8.310 nan 0.000 0.472 90 L N 1.942 123.183 121.223 0.030 0.000 1.989 90 L HA 0.068 4.407 4.340 -0.000 0.000 0.211 90 L C 2.374 179.275 176.870 0.053 0.000 1.071 90 L CA 2.456 57.318 54.840 0.036 0.000 0.749 90 L CB -1.526 40.563 42.059 0.050 0.000 0.890 90 L HN 0.354 nan 8.230 nan 0.000 0.431 91 G N -1.017 107.826 108.800 0.071 0.000 2.476 91 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 91 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 91 G C 1.569 176.504 174.900 0.058 0.000 1.164 91 G CA 1.274 46.415 45.100 0.069 0.000 0.768 91 G HN 0.365 nan 8.290 nan 0.000 0.560 92 V N 0.180 120.121 119.914 0.045 0.000 2.332 92 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 92 V C 2.968 179.107 176.094 0.075 0.000 1.055 92 V CA 1.762 64.091 62.300 0.047 0.000 1.038 92 V CB -0.859 30.974 31.823 0.016 0.000 0.651 92 V HN 0.602 nan 8.190 nan 0.000 0.450 93 C N 0.184 119.516 119.300 0.053 0.000 2.413 93 C HA -0.205 4.254 4.460 -0.000 0.000 0.276 93 C C 2.741 177.807 174.990 0.127 0.000 1.236 93 C CA 1.823 60.886 59.018 0.076 0.000 1.735 93 C CB -0.930 26.828 27.740 0.030 0.000 2.031 93 C HN 0.669 nan 8.230 nan 0.000 0.474 94 E N -0.329 119.926 120.200 0.091 0.000 2.051 94 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 94 E C 2.478 179.137 176.600 0.098 0.000 0.991 94 E CA 1.272 57.723 56.400 0.086 0.000 0.799 94 E CB -0.286 29.454 29.700 0.067 0.000 0.748 94 E HN 0.587 nan 8.360 nan 0.000 0.449 95 R N -0.263 120.294 120.500 0.095 0.000 2.081 95 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 95 R C 2.266 178.622 176.300 0.093 0.000 1.131 95 R CA 1.332 57.480 56.100 0.080 0.000 0.960 95 R CB -0.273 30.067 30.300 0.067 0.000 0.856 95 R HN 0.236 nan 8.270 nan 0.000 0.436 96 Y N 1.180 121.492 120.300 0.020 0.000 2.097 96 Y HA -0.232 4.318 4.550 0.000 0.000 0.282 96 Y C 1.927 177.849 175.900 0.037 0.000 1.152 96 Y CA 1.911 60.018 58.100 0.010 0.000 1.136 96 Y CB -0.336 38.124 38.460 -0.000 0.000 0.975 96 Y HN 0.017 nan 8.280 nan 0.000 0.498 97 L N -0.477 120.862 121.223 0.193 0.000 2.012 97 L HA -0.255 4.084 4.340 -0.000 0.000 0.210 97 L C 2.533 179.522 176.870 0.198 0.000 1.073 97 L CA 2.011 56.989 54.840 0.230 0.000 0.748 97 L CB -1.286 40.931 42.059 0.263 0.000 0.891 97 L HN 0.400 nan 8.230 nan 0.000 0.431 98 T N -2.666 111.961 114.554 0.123 0.000 2.674 98 T HA -0.183 4.167 4.350 -0.000 0.000 0.265 98 T C 1.638 176.373 174.700 0.058 0.000 1.039 98 T CA 1.708 63.883 62.100 0.125 0.000 1.150 98 T CB -0.615 68.306 68.868 0.087 0.000 0.864 98 T HN 0.202 nan 8.240 nan 0.000 0.427 99 N N 1.457 120.134 118.700 -0.039 0.000 2.104 99 N HA -0.013 4.727 4.740 -0.000 0.000 0.190 99 N C 1.662 177.058 175.510 -0.189 0.000 1.024 99 N CA 0.912 53.898 53.050 -0.107 0.000 0.853 99 N CB -0.620 37.786 38.487 -0.135 0.000 1.008 99 N HN 0.267 nan 8.380 nan 0.000 0.424 100 L N -0.855 120.171 121.223 -0.329 0.000 2.131 100 L HA 0.017 4.357 4.340 -0.000 0.000 0.210 100 L C 0.892 177.448 176.870 -0.523 0.000 1.092 100 L CA 1.700 56.214 54.840 -0.543 0.000 0.759 100 L CB -0.346 41.204 42.059 -0.848 0.000 0.903 100 L HN 0.108 nan 8.230 nan 0.000 0.435 101 F N -0.436 119.480 119.950 -0.057 0.000 2.720 101 F HA 0.457 4.984 4.527 -0.001 0.000 0.301 101 F C 1.607 177.451 175.800 0.074 0.000 1.103 101 F CA 0.286 58.317 58.000 0.052 0.000 1.291 101 F CB -0.032 39.048 39.000 0.134 0.000 1.086 101 F HN 0.079 nan 8.300 nan 0.000 0.592 102 G N 0.670 109.544 108.800 0.124 0.000 2.370 102 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.268 102 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.268 102 G C -0.774 173.932 174.900 -0.323 0.000 1.122 102 G CA -0.440 44.601 45.100 -0.099 0.000 0.963 102 G HN 0.317 nan 8.290 nan 0.000 0.500 103 Y N -1.099 119.221 120.300 0.033 0.000 2.553 103 Y HA 0.463 5.013 4.550 0.000 0.000 0.347 103 Y C 1.096 177.002 175.900 0.010 0.000 1.019 103 Y CA -0.841 57.267 58.100 0.013 0.000 1.032 103 Y CB 1.426 39.884 38.460 -0.003 0.000 1.284 103 Y HN 0.066 nan 8.280 nan 0.000 0.466 104 D N 0.994 121.486 120.400 0.154 0.000 2.092 104 D HA -0.082 4.557 4.640 -0.000 0.000 0.193 104 D C -0.072 176.283 176.300 0.092 0.000 0.994 104 D CA 1.797 55.853 54.000 0.092 0.000 0.828 104 D CB 0.232 41.078 40.800 0.076 0.000 0.963 104 D HN 0.448 nan 8.370 nan 0.000 0.450 105 K N -0.939 119.519 120.400 0.097 0.000 2.433 105 K HA 0.629 4.949 4.320 -0.000 0.000 0.252 105 K C -1.346 175.273 176.600 0.032 0.000 1.015 105 K CA -0.814 55.509 56.287 0.061 0.000 0.860 105 K CB 3.606 36.134 32.500 0.047 0.000 1.359 105 K HN -0.199 nan 8.250 nan 0.000 0.452 106 V N 1.926 121.847 119.914 0.012 0.000 2.925 106 V HA 0.544 4.664 4.120 -0.000 0.000 0.311 106 V C -2.017 174.057 176.094 -0.034 0.000 1.104 106 V CA -0.929 61.353 62.300 -0.029 0.000 0.954 106 V CB 1.998 33.814 31.823 -0.012 0.000 1.022 106 V HN 0.565 nan 8.190 nan 0.000 0.427 107 L N 7.090 128.272 121.223 -0.068 0.000 2.343 107 L HA 0.681 5.021 4.340 -0.000 0.000 0.278 107 L C -0.619 176.206 176.870 -0.075 0.000 0.996 107 L CA -0.373 54.424 54.840 -0.072 0.000 0.831 107 L CB 1.591 43.591 42.059 -0.097 0.000 1.232 107 L HN 0.629 nan 8.230 nan 0.000 0.413 108 M N 6.241 125.810 119.600 -0.052 0.000 2.249 108 M HA 0.521 5.001 4.480 -0.000 0.000 0.351 108 M C -0.257 176.022 176.300 -0.036 0.000 1.180 108 M CA 0.185 55.462 55.300 -0.038 0.000 1.127 108 M CB 1.258 33.849 32.600 -0.016 0.000 1.546 108 M HN 0.710 nan 8.290 nan 0.000 0.461 109 M N 1.149 120.735 119.600 -0.023 0.000 3.223 109 M HA 0.451 4.930 4.480 -0.000 0.000 0.282 109 M C 0.297 176.617 176.300 0.033 0.000 1.346 109 M CA -0.950 54.347 55.300 -0.005 0.000 0.789 109 M CB 1.332 33.909 32.600 -0.039 0.000 1.724 109 M HN 0.404 nan 8.290 nan 0.000 0.447 110 N N 0.452 119.176 118.700 0.041 0.000 2.426 110 N HA 0.086 4.826 4.740 -0.000 0.000 0.205 110 N C 0.585 176.106 175.510 0.019 0.000 1.040 110 N CA 1.310 54.396 53.050 0.059 0.000 0.990 110 N CB -0.111 38.409 38.487 0.056 0.000 1.215 110 N HN 0.841 nan 8.380 nan 0.000 0.491 111 T N -2.249 112.301 114.554 -0.006 0.000 2.881 111 T HA 0.496 4.846 4.350 -0.000 0.000 0.278 111 T C 1.318 175.996 174.700 -0.037 0.000 0.982 111 T CA -0.426 61.661 62.100 -0.021 0.000 0.989 111 T CB 1.661 70.514 68.868 -0.025 0.000 1.058 111 T HN 0.177 nan 8.240 nan 0.000 0.529 112 G N -0.324 108.450 108.800 -0.044 0.000 2.464 112 G HA2 0.177 4.137 3.960 -0.000 0.000 0.217 112 G HA3 0.177 4.137 3.960 -0.000 0.000 0.217 112 G C 1.643 176.498 174.900 -0.075 0.000 1.138 112 G CA 0.534 45.596 45.100 -0.062 0.000 0.793 112 G HN 1.035 nan 8.290 nan 0.000 0.539 113 A N 1.225 124.010 122.820 -0.059 0.000 1.898 113 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 113 A C 2.098 179.637 177.584 -0.075 0.000 1.181 113 A CA 1.762 53.763 52.037 -0.060 0.000 0.620 113 A CB -0.382 18.599 19.000 -0.032 0.000 0.819 113 A HN 0.419 nan 8.150 nan 0.000 0.442 114 E N -0.119 120.046 120.200 -0.057 0.000 2.130 114 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 114 E C 2.297 178.837 176.600 -0.101 0.000 0.998 114 E CA 1.050 57.415 56.400 -0.058 0.000 0.806 114 E CB -0.327 29.351 29.700 -0.036 0.000 0.738 114 E HN 0.639 nan 8.360 nan 0.000 0.459 115 A N 1.117 123.869 122.820 -0.114 0.000 1.877 115 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 115 A C 2.395 179.846 177.584 -0.222 0.000 1.186 115 A CA 1.777 53.725 52.037 -0.149 0.000 0.620 115 A CB -0.509 18.409 19.000 -0.137 0.000 0.822 115 A HN 0.137 nan 8.150 nan 0.000 0.443 116 S N -0.060 115.483 115.700 -0.262 0.000 2.368 116 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 116 S C 1.908 176.011 174.600 -0.828 0.000 1.030 116 S CA 1.351 59.254 58.200 -0.495 0.000 0.999 116 S CB -0.332 62.654 63.200 -0.355 0.000 0.844 116 S HN 0.601 nan 8.310 nan 0.000 0.459 117 E N 1.199 121.148 120.200 -0.419 0.000 2.038 117 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 117 E C 2.300 178.804 176.600 -0.159 0.000 1.000 117 E CA 1.420 57.691 56.400 -0.216 0.000 0.803 117 E CB -1.020 28.666 29.700 -0.023 0.000 0.750 117 E HN 0.444 nan 8.360 nan 0.000 0.448 118 T N 1.606 116.077 114.554 -0.138 0.000 2.746 118 T HA -0.107 4.242 4.350 -0.000 0.000 0.267 118 T C 1.984 176.638 174.700 -0.076 0.000 1.039 118 T CA 1.513 63.571 62.100 -0.070 0.000 1.142 118 T CB -0.293 68.510 68.868 -0.109 0.000 0.866 118 T HN 0.304 nan 8.240 nan 0.000 0.444 119 A N 1.043 123.757 122.820 -0.177 0.000 1.892 119 A HA -0.156 4.163 4.320 -0.000 0.000 0.218 119 A C 2.042 179.642 177.584 0.025 0.000 1.188 119 A CA 1.746 53.706 52.037 -0.127 0.000 0.631 119 A CB -1.112 17.772 19.000 -0.193 0.000 0.822 119 A HN 0.539 nan 8.150 nan 0.000 0.447 120 Y N 0.137 120.484 120.300 0.078 0.000 2.097 120 Y HA -0.200 4.350 4.550 -0.000 0.000 0.282 120 Y C 2.344 178.292 175.900 0.079 0.000 1.152 120 Y CA 1.128 59.287 58.100 0.098 0.000 1.136 120 Y CB -1.014 37.560 38.460 0.190 0.000 0.975 120 Y HN 0.256 nan 8.280 nan 0.000 0.498 121 K N -0.224 120.319 120.400 0.238 0.000 2.059 121 K HA -0.247 4.073 4.320 -0.000 0.000 0.212 121 K C 2.101 178.803 176.600 0.169 0.000 1.050 121 K CA 1.822 58.225 56.287 0.194 0.000 0.927 121 K CB -0.782 31.834 32.500 0.193 0.000 0.714 121 K HN 0.184 nan 8.250 nan 0.000 0.447 122 L N 1.318 122.620 121.223 0.133 0.000 1.970 122 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 122 L C 2.367 179.324 176.870 0.144 0.000 1.071 122 L CA 1.811 56.722 54.840 0.118 0.000 0.751 122 L CB -0.784 41.304 42.059 0.048 0.000 0.889 122 L HN 0.251 nan 8.230 nan 0.000 0.432 123 C N -0.123 119.243 119.300 0.110 0.000 2.376 123 C HA -0.206 4.254 4.460 -0.000 0.000 0.275 123 C C 2.767 177.835 174.990 0.131 0.000 1.200 123 C CA 1.200 60.285 59.018 0.113 0.000 1.756 123 C CB -1.306 26.482 27.740 0.081 0.000 2.050 123 C HN 0.510 nan 8.230 nan 0.000 0.460 124 R N 0.734 121.272 120.500 0.063 0.000 2.091 124 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 124 R C 2.243 178.476 176.300 -0.113 0.000 1.136 124 R CA 1.532 57.583 56.100 -0.082 0.000 0.959 124 R CB -0.382 29.942 30.300 0.040 0.000 0.856 124 R HN 0.587 nan 8.270 nan 0.000 0.437 125 K N -0.132 120.352 120.400 0.140 0.000 2.116 125 K HA -0.168 4.152 4.320 -0.000 0.000 0.203 125 K C 1.851 178.564 176.600 0.189 0.000 1.052 125 K CA 0.994 57.422 56.287 0.234 0.000 0.952 125 K CB -0.165 32.470 32.500 0.224 0.000 0.729 125 K HN 0.181 nan 8.250 nan 0.000 0.446 126 W N 0.921 122.227 121.300 0.010 0.000 2.338 126 W HA -0.101 4.558 4.660 -0.001 0.000 0.304 126 W C 1.661 178.156 176.519 -0.039 0.000 1.212 126 W CA 2.027 59.375 57.345 0.005 0.000 1.264 126 W CB -0.589 28.876 29.460 0.008 0.000 1.142 126 W HN 0.133 nan 8.180 nan 0.000 0.512 127 G N -0.951 107.882 108.800 0.055 0.000 2.448 127 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 127 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 127 G C 0.907 175.579 174.900 -0.380 0.000 1.127 127 G CA 1.338 46.297 45.100 -0.236 0.000 0.766 127 G HN 0.401 nan 8.290 nan 0.000 0.552 128 Y N 0.021 120.272 120.300 -0.081 0.000 2.284 128 Y HA 0.231 4.781 4.550 -0.000 0.000 0.293 128 Y C 2.496 178.315 175.900 -0.136 0.000 1.140 128 Y CA 0.440 58.487 58.100 -0.088 0.000 1.153 128 Y CB -0.347 38.094 38.460 -0.032 0.000 1.114 128 Y HN 0.178 nan 8.280 nan 0.000 0.521 129 E N -0.071 120.154 120.200 0.042 0.000 2.515 129 E HA -0.028 4.322 4.350 -0.000 0.000 0.201 129 E C 0.734 177.233 176.600 -0.169 0.000 1.071 129 E CA 0.575 56.955 56.400 -0.033 0.000 0.880 129 E CB 0.116 29.822 29.700 0.011 0.000 0.828 129 E HN 0.260 nan 8.360 nan 0.000 0.540 130 V N -0.664 119.036 119.914 -0.356 0.000 3.837 130 V HA -0.055 4.065 4.120 -0.000 0.000 0.182 130 V C 1.562 177.359 176.094 -0.495 0.000 1.356 130 V CA -0.040 61.955 62.300 -0.508 0.000 1.260 130 V CB 0.086 31.370 31.823 -0.899 0.000 1.287 130 V HN -0.084 nan 8.190 nan 0.000 0.572 131 K N 0.507 120.481 120.400 -0.711 0.000 2.362 131 K HA -0.081 4.239 4.320 -0.000 0.000 0.200 131 K C 0.105 176.581 176.600 -0.207 0.000 1.046 131 K CA 0.555 56.589 56.287 -0.421 0.000 0.952 131 K CB 0.156 32.409 32.500 -0.411 0.000 0.753 131 K HN 0.140 nan 8.250 nan 0.000 0.466 132 K N 0.743 121.033 120.400 -0.183 0.000 3.162 132 K HA -0.184 4.136 4.320 -0.000 0.000 0.268 132 K C -0.437 176.166 176.600 0.005 0.000 1.062 132 K CA 0.586 56.839 56.287 -0.056 0.000 0.769 132 K CB -2.094 30.375 32.500 -0.051 0.000 1.274 132 K HN 0.305 nan 8.250 nan 0.000 0.478 133 I N 1.476 122.061 120.570 0.026 0.000 2.634 133 I HA 0.022 4.191 4.170 -0.000 0.000 0.284 133 I C -1.400 174.846 176.117 0.216 0.000 1.124 133 I CA -1.803 59.544 61.300 0.078 0.000 1.417 133 I CB 0.241 38.231 38.000 -0.017 0.000 1.396 133 I HN -0.071 nan 8.210 nan 0.000 0.571 134 P HA -0.054 nan 4.420 nan 0.000 0.263 134 P C -0.722 176.680 177.300 0.169 0.000 1.175 134 P CA 0.217 63.386 63.100 0.115 0.000 0.761 134 P CB 0.298 32.042 31.700 0.073 0.000 0.794 135 E N 2.474 122.663 120.200 -0.018 0.000 2.437 135 E HA -0.016 4.334 4.350 -0.000 0.000 0.263 135 E C 0.368 176.907 176.600 -0.102 0.000 1.030 135 E CA 0.435 56.677 56.400 -0.263 0.000 0.934 135 E CB -0.393 29.148 29.700 -0.265 0.000 0.943 135 E HN 0.335 nan 8.360 nan 0.000 0.444 136 N N 1.677 120.287 118.700 -0.149 0.000 2.708 136 N HA -0.220 4.520 4.740 -0.000 0.000 0.255 136 N C -0.343 175.233 175.510 0.110 0.000 1.046 136 N CA 1.146 54.211 53.050 0.024 0.000 0.715 136 N CB -1.219 37.254 38.487 -0.023 0.000 0.895 136 N HN 0.502 nan 8.380 nan 0.000 0.545 137 S N -2.638 113.194 115.700 0.220 0.000 2.423 137 S HA 0.194 4.664 4.470 -0.000 0.000 0.243 137 S C 0.205 174.858 174.600 0.087 0.000 0.939 137 S CA 0.466 58.745 58.200 0.131 0.000 1.552 137 S CB -0.150 63.115 63.200 0.109 0.000 1.245 137 S HN 0.663 nan 8.310 nan 0.000 0.635 138 A N 3.134 126.010 122.820 0.094 0.000 2.526 138 A HA 0.397 4.716 4.320 -0.000 0.000 0.267 138 A C 0.251 177.768 177.584 -0.112 0.000 1.095 138 A CA 0.325 52.303 52.037 -0.099 0.000 0.775 138 A CB -0.173 18.610 19.000 -0.362 0.000 1.036 138 A HN 0.563 nan 8.150 nan 0.000 0.510 139 K N 2.075 122.414 120.400 -0.102 0.000 2.098 139 K HA 0.633 4.953 4.320 -0.000 0.000 0.261 139 K C -0.737 175.757 176.600 -0.178 0.000 0.987 139 K CA -0.157 56.043 56.287 -0.145 0.000 0.916 139 K CB 1.389 33.843 32.500 -0.077 0.000 1.039 139 K HN 0.646 nan 8.250 nan 0.000 0.455 140 I N 3.060 123.447 120.570 -0.304 0.000 2.545 140 I HA 0.339 4.508 4.170 -0.000 0.000 0.292 140 I C -0.368 175.726 176.117 -0.038 0.000 1.040 140 I CA -0.932 60.241 61.300 -0.212 0.000 1.068 140 I CB 1.720 39.463 38.000 -0.429 0.000 1.251 140 I HN 0.377 nan 8.210 nan 0.000 0.424 141 I N 6.349 127.003 120.570 0.140 0.000 2.428 141 I HA 0.506 4.676 4.170 -0.000 0.000 0.296 141 I C -0.190 176.181 176.117 0.423 0.000 0.985 141 I CA -0.663 60.789 61.300 0.253 0.000 1.260 141 I CB 1.577 39.703 38.000 0.210 0.000 1.389 141 I HN 0.311 nan 8.210 nan 0.000 0.484 142 V N 1.935 122.077 119.914 0.380 0.000 3.159 142 V HA 0.551 4.671 4.120 -0.000 0.000 0.308 142 V C -0.654 175.635 176.094 0.324 0.000 1.190 142 V CA -0.928 61.582 62.300 0.351 0.000 1.037 142 V CB 1.570 33.549 31.823 0.259 0.000 1.060 142 V HN 0.815 nan 8.190 nan 0.000 0.437 143 C N 2.134 121.613 119.300 0.297 0.000 2.401 143 C HA 0.496 4.956 4.460 -0.000 0.000 0.365 143 C C 0.450 175.533 174.990 0.156 0.000 1.250 143 C CA -0.498 58.688 59.018 0.280 0.000 2.131 143 C CB 0.142 28.112 27.740 0.382 0.000 2.445 143 C HN 0.954 nan 8.230 nan 0.000 0.550 144 N N 3.959 122.738 118.700 0.131 0.000 2.217 144 N HA 0.052 4.792 4.740 -0.000 0.000 0.268 144 N C 0.016 175.559 175.510 0.054 0.000 1.290 144 N CA 1.358 54.456 53.050 0.079 0.000 0.831 144 N CB -0.397 38.132 38.487 0.070 0.000 1.057 144 N HN 0.803 nan 8.380 nan 0.000 0.481 173 N N 0.157 118.904 118.700 0.077 0.000 2.467 173 N HA 0.279 5.019 4.740 -0.000 0.000 0.278 173 N C -0.933 174.422 175.510 -0.258 0.000 1.306 173 N CA 0.128 53.133 53.050 -0.075 0.000 0.905 173 N CB 0.934 39.337 38.487 -0.140 0.000 1.236 173 N HN 0.155 nan 8.380 nan 0.000 0.509 174 F N 0.723 120.649 119.950 -0.040 0.000 2.508 174 F HA 0.526 5.053 4.527 -0.000 0.000 0.325 174 F C 0.073 175.866 175.800 -0.012 0.000 1.090 174 F CA -0.777 57.197 58.000 -0.043 0.000 0.945 174 F CB 1.862 40.815 39.000 -0.078 0.000 1.156 174 F HN -0.214 nan 8.300 nan 0.000 0.463 175 L N 3.528 124.852 121.223 0.169 0.000 2.343 175 L HA 0.454 4.794 4.340 -0.000 0.000 0.278 175 L C -0.427 176.525 176.870 0.138 0.000 0.996 175 L CA -0.779 54.127 54.840 0.110 0.000 0.831 175 L CB 1.635 43.723 42.059 0.048 0.000 1.232 175 L HN 0.514 nan 8.230 nan 0.000 0.413 176 K N 2.920 123.387 120.400 0.111 0.000 2.249 176 K HA 0.606 4.925 4.320 -0.000 0.000 0.280 176 K C -0.535 176.117 176.600 0.086 0.000 1.033 176 K CA -0.372 55.982 56.287 0.111 0.000 0.946 176 K CB 1.948 34.497 32.500 0.082 0.000 1.005 176 K HN 0.451 nan 8.250 nan 0.000 0.469 177 V N 0.483 120.464 119.914 0.112 0.000 3.130 177 V HA 0.556 4.676 4.120 -0.000 0.000 0.310 177 V C -2.872 173.288 176.094 0.110 0.000 1.158 177 V CA -2.934 59.410 62.300 0.073 0.000 1.029 177 V CB 1.790 33.623 31.823 0.016 0.000 1.057 177 V HN 0.537 nan 8.190 nan 0.000 0.436 178 P HA 0.193 nan 4.420 nan 0.000 0.268 178 P C -1.086 176.289 177.300 0.125 0.000 1.204 178 P CA 0.302 63.450 63.100 0.080 0.000 0.768 178 P CB -0.002 31.710 31.700 0.020 0.000 0.842 179 Y N 2.629 122.929 120.300 -0.000 0.000 2.426 179 Y HA 0.017 4.567 4.550 0.000 0.000 0.344 179 Y C 1.266 176.983 175.900 -0.305 0.000 1.256 179 Y CA 0.604 58.669 58.100 -0.058 0.000 1.451 179 Y CB -0.015 38.428 38.460 -0.029 0.000 1.342 179 Y HN 0.503 nan 8.280 nan 0.000 0.600 180 D N 2.877 122.408 120.400 -1.448 0.000 2.697 180 D HA -0.239 4.401 4.640 -0.000 0.000 0.235 180 D C -1.477 174.383 176.300 -0.733 0.000 1.167 180 D CA 1.304 54.275 54.000 -1.715 0.000 0.656 180 D CB -1.070 39.154 40.800 -0.960 0.000 1.025 180 D HN 0.592 nan 8.370 nan 0.000 0.419 181 D N 0.429 120.615 120.400 -0.358 0.000 2.336 181 D HA 0.171 4.811 4.640 -0.000 0.000 0.248 181 D C 1.365 177.678 176.300 0.022 0.000 1.326 181 D CA -0.541 53.401 54.000 -0.098 0.000 0.973 181 D CB 0.370 41.120 40.800 -0.083 0.000 1.255 181 D HN 0.160 nan 8.370 nan 0.000 0.558 182 L N 2.182 123.423 121.223 0.030 0.000 2.156 182 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 182 L C 2.080 178.903 176.870 -0.078 0.000 1.095 182 L CA 0.782 55.602 54.840 -0.033 0.000 0.770 182 L CB 0.030 42.067 42.059 -0.037 0.000 0.914 182 L HN 0.381 nan 8.230 nan 0.000 0.439 183 E N 0.634 120.798 120.200 -0.060 0.000 2.051 183 E HA -0.211 4.138 4.350 -0.000 0.000 0.192 183 E C 2.335 178.885 176.600 -0.084 0.000 0.991 183 E CA 1.252 57.614 56.400 -0.064 0.000 0.799 183 E CB -0.221 29.450 29.700 -0.047 0.000 0.748 183 E HN 0.488 nan 8.360 nan 0.000 0.449 184 A N 1.497 124.269 122.820 -0.081 0.000 1.898 184 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 184 A C 2.210 179.708 177.584 -0.143 0.000 1.181 184 A CA 0.987 52.971 52.037 -0.089 0.000 0.620 184 A CB -0.523 18.439 19.000 -0.062 0.000 0.819 184 A HN 0.216 nan 8.150 nan 0.000 0.442 185 L N 0.266 121.378 121.223 -0.185 0.000 2.046 185 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 185 L C 2.239 178.912 176.870 -0.330 0.000 1.077 185 L CA 2.794 57.440 54.840 -0.325 0.000 0.747 185 L CB -0.696 41.106 42.059 -0.429 0.000 0.896 185 L HN 0.609 nan 8.230 nan 0.000 0.432 186 E N -0.592 119.454 120.200 -0.258 0.000 2.106 186 E HA -0.284 4.066 4.350 -0.000 0.000 0.192 186 E C 2.273 178.681 176.600 -0.320 0.000 0.984 186 E CA 1.191 57.418 56.400 -0.288 0.000 0.806 186 E CB -0.161 29.453 29.700 -0.143 0.000 0.750 186 E HN 0.519 nan 8.360 nan 0.000 0.458 187 K N 0.093 120.367 120.400 -0.209 0.000 2.103 187 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 187 K C 1.845 178.331 176.600 -0.190 0.000 1.048 187 K CA 1.514 57.702 56.287 -0.165 0.000 0.930 187 K CB 0.135 32.571 32.500 -0.107 0.000 0.716 187 K HN 0.080 nan 8.250 nan 0.000 0.444 188 E N 0.646 120.721 120.200 -0.209 0.000 2.158 188 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 188 E C 2.029 178.485 176.600 -0.241 0.000 0.982 188 E CA 0.552 56.841 56.400 -0.184 0.000 0.823 188 E CB -0.076 29.533 29.700 -0.152 0.000 0.766 188 E HN 0.344 nan 8.360 nan 0.000 0.468 189 L N 1.343 122.338 121.223 -0.380 0.000 2.261 189 L HA -0.198 4.142 4.340 -0.000 0.000 0.216 189 L C 2.381 178.923 176.870 -0.547 0.000 1.114 189 L CA 0.912 55.457 54.840 -0.493 0.000 0.777 189 L CB -0.340 41.277 42.059 -0.737 0.000 0.910 189 L HN 0.102 nan 8.230 nan 0.000 0.440 190 Q N -0.604 118.900 119.800 -0.493 0.000 2.291 190 Q HA -0.135 4.205 4.340 -0.000 0.000 0.205 190 Q C 0.570 176.525 176.000 -0.075 0.000 0.970 190 Q CA 0.484 56.146 55.803 -0.236 0.000 0.876 190 Q CB -0.368 28.286 28.738 -0.139 0.000 0.935 190 Q HN 0.398 nan 8.270 nan 0.000 0.455 191 D N 1.912 122.257 120.400 -0.091 0.000 2.434 191 D HA -0.018 4.622 4.640 -0.000 0.000 0.252 191 D C -1.499 174.798 176.300 -0.004 0.000 1.185 191 D CA -1.676 52.302 54.000 -0.037 0.000 0.886 191 D CB 1.170 41.943 40.800 -0.044 0.000 1.148 191 D HN -0.000 nan 8.370 nan 0.000 0.483 192 P HA -0.068 nan 4.420 nan 0.000 0.226 192 P C 0.382 177.699 177.300 0.029 0.000 1.153 192 P CA 0.438 63.561 63.100 0.039 0.000 0.777 192 P CB 0.488 32.209 31.700 0.035 0.000 0.794 193 N N -0.529 118.179 118.700 0.014 0.000 2.398 193 N HA 0.034 4.774 4.740 -0.000 0.000 0.188 193 N C 0.235 175.740 175.510 -0.008 0.000 1.122 193 N CA 0.070 53.123 53.050 0.006 0.000 0.866 193 N CB -0.204 38.289 38.487 0.009 0.000 0.970 193 N HN 0.018 nan 8.380 nan 0.000 0.462 194 V N 1.281 121.197 119.914 0.004 0.000 2.614 194 V HA -0.001 4.119 4.120 -0.000 0.000 0.291 194 V C 1.430 177.563 176.094 0.064 0.000 1.049 194 V CA -0.191 62.115 62.300 0.010 0.000 1.038 194 V CB 1.153 32.977 31.823 0.002 0.000 0.980 194 V HN 0.447 nan 8.190 nan 0.000 0.481 195 C N 2.185 121.529 119.300 0.073 0.000 3.403 195 C HA 0.829 5.289 4.460 -0.000 0.000 0.317 195 C C 0.601 175.694 174.990 0.171 0.000 1.346 195 C CA 0.049 59.186 59.018 0.199 0.000 1.743 195 C CB -0.757 27.069 27.740 0.143 0.000 2.308 195 C HN 1.079 nan 8.230 nan 0.000 0.675 196 A N 0.203 123.088 122.820 0.108 0.000 2.594 196 A HA 0.619 4.939 4.320 -0.000 0.000 0.296 196 A C -1.774 175.946 177.584 0.226 0.000 1.056 196 A CA -0.093 52.015 52.037 0.118 0.000 0.693 196 A CB 0.548 19.587 19.000 0.066 0.000 1.278 196 A HN 0.619 nan 8.150 nan 0.000 0.408 197 F N 2.738 122.741 119.950 0.088 0.000 2.427 197 F HA 0.750 5.276 4.527 -0.000 0.000 0.348 197 F C -0.897 175.027 175.800 0.207 0.000 1.125 197 F CA -1.555 56.519 58.000 0.123 0.000 0.989 197 F CB 0.807 39.855 39.000 0.080 0.000 1.165 197 F HN 0.423 nan 8.300 nan 0.000 0.442 198 I N 7.588 128.129 120.570 -0.047 0.000 2.339 198 I HA 0.552 4.722 4.170 -0.000 0.000 0.290 198 I C -0.962 175.014 176.117 -0.236 0.000 0.994 198 I CA -1.012 60.237 61.300 -0.086 0.000 1.191 198 I CB 1.597 39.680 38.000 0.137 0.000 1.343 198 I HN 0.427 nan 8.210 nan 0.000 0.458 199 V N 6.208 125.999 119.914 -0.205 0.000 3.012 199 V HA 0.382 4.501 4.120 -0.000 0.000 0.307 199 V C -1.022 175.184 176.094 0.187 0.000 1.166 199 V CA -0.365 61.894 62.300 -0.069 0.000 0.974 199 V CB 2.572 34.198 31.823 -0.328 0.000 1.040 199 V HN 0.809 nan 8.190 nan 0.000 0.428 200 E N 5.786 126.147 120.200 0.269 0.000 2.227 200 E HA 0.416 4.766 4.350 -0.000 0.000 0.282 200 E C -1.918 174.975 176.600 0.487 0.000 1.015 200 E CA -2.004 54.544 56.400 0.247 0.000 0.823 200 E CB 2.206 31.973 29.700 0.112 0.000 1.081 200 E HN 0.541 nan 8.360 nan 0.000 0.396 201 P HA -0.145 nan 4.420 nan 0.000 0.218 201 P C -0.157 177.446 177.300 0.506 0.000 1.148 201 P CA 0.839 64.081 63.100 0.238 0.000 0.822 201 P CB 0.178 31.894 31.700 0.028 0.000 0.784 202 V N -1.942 118.183 119.914 0.351 0.000 2.777 202 V HA 0.288 4.408 4.120 -0.000 0.000 0.306 202 V C -1.342 174.811 176.094 0.097 0.000 1.112 202 V CA -0.922 61.559 62.300 0.302 0.000 0.917 202 V CB 1.982 33.949 31.823 0.240 0.000 1.018 202 V HN -0.206 nan 8.190 nan 0.000 0.426 203 Q N 3.993 123.741 119.800 -0.088 0.000 2.286 203 Q HA 0.292 4.632 4.340 -0.000 0.000 0.265 203 Q C 1.160 177.110 176.000 -0.082 0.000 1.080 203 Q CA 0.563 56.239 55.803 -0.211 0.000 0.906 203 Q CB 1.674 30.127 28.738 -0.476 0.000 1.227 203 Q HN 1.060 nan 8.270 nan 0.000 0.409 204 G N 2.403 111.173 108.800 -0.051 0.000 2.439 204 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.212 204 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.212 204 G C 1.194 176.060 174.900 -0.056 0.000 1.199 204 G CA 0.239 45.322 45.100 -0.028 0.000 0.807 204 G HN 0.533 nan 8.290 nan 0.000 0.537 205 E N 1.138 121.289 120.200 -0.081 0.000 2.153 205 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 205 E C 2.505 178.998 176.600 -0.178 0.000 0.988 205 E CA 1.129 57.454 56.400 -0.126 0.000 0.811 205 E CB -0.489 29.151 29.700 -0.101 0.000 0.746 205 E HN 0.286 nan 8.360 nan 0.000 0.466 206 A N -0.621 122.155 122.820 -0.073 0.000 2.239 206 A HA 0.276 4.596 4.320 -0.000 0.000 0.209 206 A C 1.420 179.076 177.584 0.120 0.000 1.171 206 A CA 1.020 53.100 52.037 0.073 0.000 0.768 206 A CB -0.559 18.449 19.000 0.015 0.000 0.790 206 A HN 0.436 nan 8.150 nan 0.000 0.478 207 G N -1.565 107.227 108.800 -0.012 0.000 2.327 207 G HA2 0.096 4.056 3.960 -0.000 0.000 0.159 207 G HA3 0.096 4.056 3.960 -0.000 0.000 0.159 207 G C 0.249 175.176 174.900 0.045 0.000 1.056 207 G CA -0.245 44.879 45.100 0.041 0.000 0.751 207 G HN 1.412 nan 8.290 nan 0.000 0.488 208 V N -0.717 119.211 119.914 0.022 0.000 6.029 208 V HA -0.239 3.881 4.120 -0.000 0.000 0.242 208 V C 0.535 176.660 176.094 0.053 0.000 0.637 208 V CA 1.034 63.357 62.300 0.038 0.000 0.603 208 V CB -1.503 30.350 31.823 0.050 0.000 0.423 208 V HN 0.758 nan 8.190 nan 0.000 0.520 209 I N 2.686 123.279 120.570 0.039 0.000 2.312 209 I HA 0.428 4.597 4.170 -0.000 0.000 0.290 209 I C 0.395 176.624 176.117 0.186 0.000 1.008 209 I CA -0.636 60.713 61.300 0.082 0.000 1.226 209 I CB 1.296 39.321 38.000 0.040 0.000 1.371 209 I HN 0.202 nan 8.210 nan 0.000 0.468 210 V N 9.201 129.231 119.914 0.192 0.000 2.607 210 V HA 0.385 4.505 4.120 -0.000 0.000 0.289 210 V C -1.890 174.346 176.094 0.237 0.000 1.053 210 V CA -1.163 61.279 62.300 0.237 0.000 0.996 210 V CB 1.230 33.149 31.823 0.160 0.000 0.995 210 V HN 0.630 nan 8.190 nan 0.000 0.476 211 P HA 0.319 nan 4.420 nan 0.000 0.282 211 P C -0.583 176.712 177.300 -0.009 0.000 1.259 211 P CA -0.604 62.502 63.100 0.009 0.000 0.826 211 P CB 0.882 32.592 31.700 0.016 0.000 1.064 212 S N 0.355 115.999 115.700 -0.093 0.000 2.549 212 S HA 0.054 4.524 4.470 -0.000 0.000 0.286 212 S C -0.038 174.546 174.600 -0.027 0.000 1.314 212 S CA -0.503 57.672 58.200 -0.041 0.000 1.062 212 S CB -0.518 62.645 63.200 -0.062 0.000 0.865 212 S HN 0.273 nan 8.310 nan 0.000 0.498 213 D N 2.597 123.008 120.400 0.018 0.000 2.368 213 D HA 0.245 4.885 4.640 -0.000 0.000 0.268 213 D C 1.199 177.515 176.300 0.027 0.000 1.298 213 D CA 1.213 55.237 54.000 0.041 0.000 0.938 213 D CB 0.475 41.343 40.800 0.114 0.000 1.101 213 D HN 0.883 nan 8.370 nan 0.000 0.509 214 S N 1.532 117.235 115.700 0.006 0.000 1.907 214 S HA -0.232 4.237 4.470 -0.000 0.000 0.234 214 S C 1.173 175.766 174.600 -0.012 0.000 0.686 214 S CA -0.194 58.012 58.200 0.010 0.000 0.988 214 S CB -1.366 61.840 63.200 0.010 0.000 0.890 214 S HN 0.306 nan 8.310 nan 0.000 0.523 215 Y N 2.390 122.568 120.300 -0.204 0.000 2.049 215 Y HA 0.148 4.698 4.550 -0.000 0.000 0.277 215 Y C 1.829 177.514 175.900 -0.358 0.000 1.143 215 Y CA 2.103 60.005 58.100 -0.330 0.000 1.115 215 Y CB -0.920 37.254 38.460 -0.478 0.000 0.975 215 Y HN 0.393 nan 8.280 nan 0.000 0.487 216 F N -0.034 119.717 119.950 -0.332 0.000 2.134 216 F HA -0.125 4.402 4.527 -0.001 0.000 0.299 216 F C -0.457 175.221 175.800 -0.204 0.000 1.097 216 F CA 1.689 59.496 58.000 -0.321 0.000 1.264 216 F CB -1.838 37.113 39.000 -0.082 0.000 1.001 216 F HN 0.156 nan 8.300 nan 0.000 0.479 217 P HA -0.163 nan 4.420 nan 0.000 0.216 217 P C 1.807 179.066 177.300 -0.069 0.000 1.153 217 P CA 2.124 65.245 63.100 0.035 0.000 0.858 217 P CB -0.411 31.318 31.700 0.049 0.000 0.789 218 G N -0.511 108.204 108.800 -0.141 0.000 2.418 218 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 218 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 218 G C 1.652 176.389 174.900 -0.271 0.000 1.158 218 G CA 0.665 45.660 45.100 -0.174 0.000 0.771 218 G HN 0.146 nan 8.290 nan 0.000 0.545 219 V N 1.650 121.280 119.914 -0.473 0.000 2.287 219 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 219 V C 3.344 179.161 176.094 -0.462 0.000 1.053 219 V CA 2.201 64.148 62.300 -0.588 0.000 1.027 219 V CB -0.956 30.323 31.823 -0.906 0.000 0.646 219 V HN 0.485 nan 8.190 nan 0.000 0.447 220 A N -0.335 122.262 122.820 -0.371 0.000 1.877 220 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 220 A C 2.474 180.025 177.584 -0.055 0.000 1.186 220 A CA 2.302 54.240 52.037 -0.164 0.000 0.620 220 A CB -0.809 18.227 19.000 0.058 0.000 0.822 220 A HN 0.530 nan 8.150 nan 0.000 0.443 221 S N 0.141 115.808 115.700 -0.055 0.000 2.359 221 S HA -0.192 4.278 4.470 -0.000 0.000 0.222 221 S C 1.872 176.461 174.600 -0.018 0.000 1.038 221 S CA 1.640 59.823 58.200 -0.028 0.000 1.051 221 S CB -0.687 62.492 63.200 -0.034 0.000 0.944 221 S HN 0.480 nan 8.310 nan 0.000 0.433 222 L N 0.685 121.884 121.223 -0.040 0.000 2.021 222 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 222 L C 2.698 179.641 176.870 0.121 0.000 1.074 222 L CA 1.251 56.117 54.840 0.043 0.000 0.760 222 L CB -0.667 41.356 42.059 -0.060 0.000 0.889 222 L HN 0.452 nan 8.230 nan 0.000 0.433 223 C N -0.880 118.436 119.300 0.027 0.000 2.453 223 C HA -0.155 4.305 4.460 -0.000 0.000 0.277 223 C C 2.816 177.876 174.990 0.116 0.000 1.262 223 C CA 0.530 59.603 59.018 0.091 0.000 1.718 223 C CB -0.604 27.186 27.740 0.083 0.000 2.031 223 C HN 0.425 nan 8.230 nan 0.000 0.480 224 K N 1.097 121.544 120.400 0.078 0.000 2.044 224 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 224 K C 2.260 178.883 176.600 0.039 0.000 1.049 224 K CA 1.626 57.955 56.287 0.069 0.000 0.927 224 K CB -0.221 32.308 32.500 0.048 0.000 0.713 224 K HN 0.442 nan 8.250 nan 0.000 0.443 225 K N -0.234 120.162 120.400 -0.007 0.000 2.025 225 K HA -0.156 4.163 4.320 -0.000 0.000 0.207 225 K C 1.504 177.965 176.600 -0.231 0.000 1.049 225 K CA 1.501 57.700 56.287 -0.146 0.000 0.933 225 K CB -0.074 32.273 32.500 -0.255 0.000 0.714 225 K HN 0.191 nan 8.250 nan 0.000 0.438 226 Y N 0.903 121.212 120.300 0.016 0.000 2.502 226 Y HA 0.045 4.595 4.550 0.000 0.000 0.295 226 Y C 0.214 176.156 175.900 0.071 0.000 1.193 226 Y CA 0.252 58.368 58.100 0.027 0.000 1.295 226 Y CB -0.280 38.183 38.460 0.005 0.000 1.059 226 Y HN 0.287 nan 8.280 nan 0.000 0.514 227 N N 0.390 119.199 118.700 0.181 0.000 2.681 227 N HA -0.172 4.567 4.740 -0.000 0.000 0.259 227 N C -1.891 173.818 175.510 0.332 0.000 1.066 227 N CA 0.411 53.600 53.050 0.231 0.000 0.717 227 N CB -1.170 37.434 38.487 0.195 0.000 0.885 227 N HN 0.029 nan 8.380 nan 0.000 0.547 228 V N 2.151 122.213 119.914 0.247 0.000 2.686 228 V HA 0.388 4.508 4.120 -0.000 0.000 0.306 228 V C 0.550 176.677 176.094 0.054 0.000 1.065 228 V CA -0.929 61.490 62.300 0.198 0.000 0.894 228 V CB 1.956 33.886 31.823 0.178 0.000 1.004 228 V HN 0.242 nan 8.190 nan 0.000 0.424 229 L N 4.976 126.101 121.223 -0.164 0.000 2.534 229 L HA 0.152 4.492 4.340 -0.000 0.000 0.271 229 L C -0.271 176.646 176.870 0.079 0.000 1.178 229 L CA 0.230 54.931 54.840 -0.232 0.000 0.907 229 L CB -0.043 41.734 42.059 -0.470 0.000 1.164 229 L HN 0.586 nan 8.230 nan 0.000 0.482 230 F N 5.881 125.808 119.950 -0.038 0.000 2.368 230 F HA 0.377 4.904 4.527 -0.001 0.000 0.362 230 F C -0.294 175.498 175.800 -0.013 0.000 1.137 230 F CA -1.009 57.016 58.000 0.042 0.000 1.161 230 F CB 0.496 39.551 39.000 0.091 0.000 1.265 230 F HN 0.001 nan 8.300 nan 0.000 0.530 231 V N 6.238 126.178 119.914 0.044 0.000 2.394 231 V HA 0.686 4.806 4.120 -0.000 0.000 0.282 231 V C 0.163 176.133 176.094 -0.206 0.000 1.031 231 V CA -0.704 61.496 62.300 -0.166 0.000 0.881 231 V CB 0.910 32.690 31.823 -0.072 0.000 0.982 231 V HN 0.919 nan 8.190 nan 0.000 0.451 232 A N 3.208 125.830 122.820 -0.331 0.000 2.273 232 A HA 0.540 4.860 4.320 -0.000 0.000 0.315 232 A C -0.306 177.184 177.584 -0.158 0.000 1.256 232 A CA -0.486 51.419 52.037 -0.220 0.000 0.851 232 A CB 0.609 19.412 19.000 -0.327 0.000 1.172 232 A HN 0.765 nan 8.150 nan 0.000 0.508 233 D N 2.620 122.976 120.400 -0.073 0.000 2.374 233 D HA 0.119 4.759 4.640 -0.000 0.000 0.240 233 D C 0.124 176.385 176.300 -0.065 0.000 1.229 233 D CA 0.206 54.163 54.000 -0.072 0.000 0.895 233 D CB 0.574 41.357 40.800 -0.028 0.000 1.046 233 D HN 0.530 nan 8.370 nan 0.000 0.498 234 E N 3.020 123.156 120.200 -0.107 0.000 2.496 234 E HA 0.057 4.407 4.350 -0.000 0.000 0.202 234 E C 1.439 177.990 176.600 -0.083 0.000 1.021 234 E CA -0.102 56.243 56.400 -0.091 0.000 1.015 234 E CB 0.990 30.614 29.700 -0.126 0.000 1.102 234 E HN 0.333 nan 8.360 nan 0.000 0.452 235 V N 1.071 120.940 119.914 -0.075 0.000 2.515 235 V HA -0.240 3.879 4.120 -0.000 0.000 0.250 235 V C 2.148 178.218 176.094 -0.039 0.000 1.058 235 V CA 1.605 63.866 62.300 -0.066 0.000 1.064 235 V CB -0.147 31.637 31.823 -0.065 0.000 0.675 235 V HN 0.302 nan 8.190 nan 0.000 0.461 236 Q N -0.341 119.444 119.800 -0.026 0.000 2.390 236 Q HA 0.006 4.345 4.340 -0.000 0.000 0.216 236 Q C 2.286 178.284 176.000 -0.003 0.000 0.916 236 Q CA 1.446 57.245 55.803 -0.007 0.000 0.911 236 Q CB -0.440 28.300 28.738 0.003 0.000 1.035 236 Q HN 0.767 nan 8.270 nan 0.000 0.541 237 T N -1.501 113.052 114.554 -0.002 0.000 3.067 237 T HA 0.177 4.526 4.350 -0.000 0.000 0.261 237 T C 1.116 175.814 174.700 -0.004 0.000 1.110 237 T CA 0.435 62.541 62.100 0.011 0.000 1.113 237 T CB -0.085 68.802 68.868 0.032 0.000 0.917 237 T HN 0.178 nan 8.240 nan 0.000 0.499 238 G N 1.349 110.135 108.800 -0.023 0.000 2.535 238 G HA2 0.494 4.453 3.960 -0.000 0.000 0.282 238 G HA3 0.494 4.453 3.960 -0.000 0.000 0.282 238 G C -0.155 174.740 174.900 -0.008 0.000 1.350 238 G CA -1.124 43.962 45.100 -0.024 0.000 1.039 238 G HN 0.663 nan 8.290 nan 0.000 0.509 239 L N -0.379 120.856 121.223 0.021 0.000 3.895 239 L HA -0.272 4.068 4.340 -0.000 0.000 0.511 239 L C 1.704 178.565 176.870 -0.015 0.000 1.222 239 L CA 0.488 55.343 54.840 0.025 0.000 0.739 239 L CB -1.951 40.126 42.059 0.030 0.000 1.425 239 L HN 1.727 nan 8.230 nan 0.000 0.817 240 G N -0.036 108.746 108.800 -0.029 0.000 2.320 240 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.242 240 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.242 240 G C 0.922 175.803 174.900 -0.031 0.000 1.033 240 G CA 0.821 45.897 45.100 -0.039 0.000 0.620 240 G HN 0.585 nan 8.290 nan 0.000 0.517 241 R N 1.428 121.911 120.500 -0.028 0.000 2.153 241 R HA -0.114 4.226 4.340 -0.000 0.000 0.252 241 R C 2.613 178.912 176.300 -0.002 0.000 1.158 241 R CA 3.336 59.419 56.100 -0.029 0.000 0.975 241 R CB -0.927 29.360 30.300 -0.023 0.000 0.871 241 R HN 0.901 nan 8.270 nan 0.000 0.450 242 T N -5.254 109.324 114.554 0.040 0.000 3.054 242 T HA 0.402 4.752 4.350 -0.000 0.000 0.255 242 T C 1.162 175.983 174.700 0.202 0.000 1.035 242 T CA 0.303 62.468 62.100 0.108 0.000 0.941 242 T CB 0.872 69.837 68.868 0.161 0.000 1.026 242 T HN 0.406 nan 8.240 nan 0.000 0.533 243 G N 0.939 109.803 108.800 0.106 0.000 2.380 243 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.197 243 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.197 243 G C -0.129 174.752 174.900 -0.033 0.000 1.001 243 G CA -0.429 44.723 45.100 0.087 0.000 0.668 243 G HN 0.530 nan 8.290 nan 0.000 0.483 244 K N -0.070 120.251 120.400 -0.133 0.000 2.352 244 K HA 0.711 5.031 4.320 -0.000 0.000 0.240 244 K C 1.261 177.756 176.600 -0.174 0.000 1.017 244 K CA -0.899 55.233 56.287 -0.258 0.000 0.851 244 K CB 1.421 33.625 32.500 -0.494 0.000 1.261 244 K HN 0.034 nan 8.250 nan 0.000 0.451 245 L N 0.334 121.437 121.223 -0.201 0.000 2.056 245 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 245 L C 0.458 177.338 176.870 0.017 0.000 1.078 245 L CA 1.294 56.087 54.840 -0.079 0.000 0.749 245 L CB 0.019 41.998 42.059 -0.133 0.000 0.901 245 L HN 0.250 nan 8.230 nan 0.000 0.433 246 L N -1.850 119.352 121.223 -0.036 0.000 2.333 246 L HA 0.163 4.502 4.340 -0.000 0.000 0.280 246 L C 0.976 177.787 176.870 -0.100 0.000 1.004 246 L CA -0.620 54.210 54.840 -0.018 0.000 0.820 246 L CB 2.153 44.238 42.059 0.043 0.000 1.247 246 L HN 0.022 nan 8.230 nan 0.000 0.416 247 C N 1.076 120.322 119.300 -0.090 0.000 2.403 247 C HA -0.182 4.278 4.460 -0.000 0.000 0.279 247 C C 2.699 177.539 174.990 -0.250 0.000 1.269 247 C CA 1.889 60.850 59.018 -0.095 0.000 1.774 247 C CB -0.712 27.026 27.740 -0.004 0.000 1.993 247 C HN 1.019 nan 8.230 nan 0.000 0.496 248 T N -3.057 111.380 114.554 -0.195 0.000 2.929 248 T HA -0.229 4.121 4.350 -0.000 0.000 0.271 248 T C 1.507 176.128 174.700 -0.131 0.000 1.085 248 T CA 1.905 63.896 62.100 -0.183 0.000 1.125 248 T CB -0.889 67.927 68.868 -0.086 0.000 0.874 248 T HN 0.795 nan 8.240 nan 0.000 0.494 249 H N 0.912 119.850 119.070 -0.220 0.000 2.422 249 H HA -0.127 4.429 4.556 -0.000 0.000 0.298 249 H C 2.256 177.445 175.328 -0.232 0.000 1.098 249 H CA 1.860 57.791 56.048 -0.194 0.000 1.315 249 H CB -0.335 29.295 29.762 -0.220 0.000 1.382 249 H HN 0.449 nan 8.280 nan 0.000 0.523 250 H N -0.887 118.018 119.070 -0.275 0.000 2.422 250 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 250 H C 0.830 176.004 175.328 -0.257 0.000 1.098 250 H CA 1.724 57.552 56.048 -0.367 0.000 1.315 250 H CB -0.209 29.170 29.762 -0.638 0.000 1.382 250 H HN 0.629 nan 8.280 nan 0.000 0.523 251 Y N -0.820 119.561 120.300 0.134 0.000 2.524 251 Y HA 0.282 4.832 4.550 -0.001 0.000 0.266 251 Y C 1.528 177.469 175.900 0.068 0.000 1.180 251 Y CA -0.112 58.061 58.100 0.122 0.000 1.244 251 Y CB 0.474 39.045 38.460 0.185 0.000 1.125 251 Y HN 0.101 nan 8.280 nan 0.000 0.524 252 G N 1.869 110.704 108.800 0.059 0.000 2.393 252 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.299 252 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.299 252 G C -0.279 174.667 174.900 0.078 0.000 0.990 252 G CA 0.542 45.638 45.100 -0.005 0.000 1.118 252 G HN 0.422 nan 8.290 nan 0.000 0.513 253 V N -3.248 116.744 119.914 0.131 0.000 2.876 253 V HA 0.883 5.003 4.120 -0.000 0.000 0.312 253 V C -0.153 176.043 176.094 0.170 0.000 1.085 253 V CA -1.572 60.850 62.300 0.203 0.000 0.945 253 V CB 2.235 34.280 31.823 0.370 0.000 1.017 253 V HN 0.460 nan 8.190 nan 0.000 0.428 254 K N 3.880 124.378 120.400 0.163 0.000 2.449 254 K HA 0.636 4.956 4.320 -0.000 0.000 0.257 254 K C -2.737 173.936 176.600 0.122 0.000 0.989 254 K CA -1.658 54.694 56.287 0.109 0.000 0.916 254 K CB 1.484 34.001 32.500 0.029 0.000 1.136 254 K HN 0.634 nan 8.250 nan 0.000 0.439 255 P HA 0.059 nan 4.420 nan 0.000 0.272 255 P C -0.263 177.006 177.300 -0.051 0.000 1.223 255 P CA -0.317 62.559 63.100 -0.373 0.000 0.784 255 P CB 0.740 31.962 31.700 -0.796 0.000 0.923 256 D N -0.119 120.236 120.400 -0.075 0.000 2.178 256 D HA -0.019 4.621 4.640 -0.000 0.000 0.202 256 D C 0.355 176.617 176.300 -0.063 0.000 0.974 256 D CA 1.372 55.368 54.000 -0.007 0.000 0.841 256 D CB 0.225 40.974 40.800 -0.085 0.000 0.953 256 D HN 0.086 nan 8.370 nan 0.000 0.478 257 V N 1.664 121.447 119.914 -0.218 0.000 2.760 257 V HA 0.295 4.415 4.120 -0.000 0.000 0.309 257 V C -0.510 175.340 176.094 -0.407 0.000 1.077 257 V CA -0.826 61.286 62.300 -0.313 0.000 0.910 257 V CB 3.093 34.772 31.823 -0.240 0.000 1.008 257 V HN -0.104 nan 8.190 nan 0.000 0.424 258 I N 4.779 125.038 120.570 -0.518 0.000 2.509 258 I HA 0.517 4.687 4.170 -0.000 0.000 0.293 258 I C -0.462 175.426 176.117 -0.382 0.000 1.020 258 I CA -0.559 60.458 61.300 -0.471 0.000 1.088 258 I CB 1.935 39.571 38.000 -0.607 0.000 1.267 258 I HN 0.414 nan 8.210 nan 0.000 0.430 259 L N 6.419 127.467 121.223 -0.292 0.000 2.296 259 L HA 0.610 4.950 4.340 -0.000 0.000 0.286 259 L C -0.492 176.238 176.870 -0.232 0.000 1.023 259 L CA -0.508 54.189 54.840 -0.239 0.000 0.812 259 L CB 1.617 43.568 42.059 -0.180 0.000 1.223 259 L HN 0.321 nan 8.230 nan 0.000 0.421 260 L N 2.145 123.231 121.223 -0.229 0.000 2.354 260 L HA 0.946 5.286 4.340 -0.000 0.000 0.264 260 L C 0.253 177.046 176.870 -0.130 0.000 1.008 260 L CA -0.475 54.245 54.840 -0.201 0.000 0.819 260 L CB 2.261 44.153 42.059 -0.278 0.000 1.339 260 L HN 0.784 nan 8.230 nan 0.000 0.420 261 G N -0.120 108.627 108.800 -0.088 0.000 2.500 261 G HA2 0.362 4.322 3.960 -0.000 0.000 0.299 261 G HA3 0.362 4.322 3.960 -0.000 0.000 0.299 261 G C -0.776 174.108 174.900 -0.027 0.000 1.242 261 G CA -0.149 44.919 45.100 -0.052 0.000 0.859 261 G HN 0.544 nan 8.290 nan 0.000 0.481 262 K N -1.500 118.893 120.400 -0.012 0.000 3.860 262 K HA -0.361 3.958 4.320 -0.000 0.000 0.215 262 K C 2.179 178.781 176.600 0.003 0.000 0.729 262 K CA 2.288 58.575 56.287 -0.000 0.000 0.634 262 K CB -1.524 30.975 32.500 -0.001 0.000 0.774 262 K HN 1.348 nan 8.250 nan 0.000 0.793 263 A N 0.816 123.631 122.820 -0.008 0.000 2.234 263 A HA -0.111 4.208 4.320 -0.000 0.000 0.216 263 A C 1.753 179.339 177.584 0.004 0.000 1.167 263 A CA 1.650 53.681 52.037 -0.011 0.000 0.698 263 A CB -0.372 18.614 19.000 -0.024 0.000 0.779 263 A HN 0.376 nan 8.150 nan 0.000 0.475 264 L N 0.189 121.418 121.223 0.010 0.000 2.551 264 L HA -0.093 4.247 4.340 -0.000 0.000 0.230 264 L C 2.051 178.938 176.870 0.028 0.000 1.163 264 L CA 2.129 56.982 54.840 0.021 0.000 0.826 264 L CB -0.273 41.792 42.059 0.009 0.000 0.943 264 L HN 0.531 nan 8.230 nan 0.000 0.452 265 S N -3.373 112.352 115.700 0.040 0.000 2.817 265 S HA 0.329 4.799 4.470 -0.000 0.000 0.262 265 S C 1.283 175.949 174.600 0.110 0.000 1.051 265 S CA 0.152 58.395 58.200 0.071 0.000 1.185 265 S CB 0.098 63.374 63.200 0.127 0.000 1.152 265 S HN 0.494 nan 8.310 nan 0.000 0.653 266 G N 1.328 110.170 108.800 0.071 0.000 2.258 266 G HA2 0.063 4.023 3.960 -0.000 0.000 0.274 266 G HA3 0.063 4.023 3.960 -0.000 0.000 0.274 266 G C 1.304 176.294 174.900 0.150 0.000 1.021 266 G CA 0.560 45.723 45.100 0.105 0.000 0.798 266 G HN 1.968 nan 8.290 nan 0.000 0.507 267 G N -1.952 106.893 108.800 0.076 0.000 2.162 267 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 267 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 267 G C 0.543 175.429 174.900 -0.023 0.000 0.976 267 G CA 1.316 46.415 45.100 -0.001 0.000 0.655 267 G HN 1.113 nan 8.290 nan 0.000 0.533 268 H N -1.951 117.161 119.070 0.069 0.000 2.539 268 H HA 0.516 5.072 4.556 -0.000 0.000 0.267 268 H C 0.237 175.687 175.328 0.203 0.000 0.982 268 H CA 1.302 57.416 56.048 0.108 0.000 1.146 268 H CB 0.262 30.083 29.762 0.098 0.000 1.382 268 H HN 0.585 nan 8.280 nan 0.000 0.577 269 Y N -1.115 119.237 120.300 0.087 0.000 2.661 269 Y HA 0.223 4.773 4.550 -0.000 0.000 0.339 269 Y C -2.897 173.018 175.900 0.024 0.000 1.186 269 Y CA -2.534 55.597 58.100 0.051 0.000 1.137 269 Y CB 1.457 39.957 38.460 0.066 0.000 1.354 269 Y HN -0.168 nan 8.280 nan 0.000 0.469 270 P HA 0.479 nan 4.420 nan 0.000 0.281 270 P C -1.108 176.319 177.300 0.211 0.000 1.286 270 P CA 0.533 63.671 63.100 0.064 0.000 0.772 270 P CB 0.321 31.983 31.700 -0.063 0.000 0.862 271 I N 2.107 122.761 120.570 0.140 0.000 2.607 271 I HA 0.474 4.644 4.170 -0.000 0.000 0.290 271 I C -0.132 176.007 176.117 0.036 0.000 1.129 271 I CA -0.543 60.822 61.300 0.107 0.000 1.042 271 I CB 2.458 40.516 38.000 0.095 0.000 1.242 271 I HN 0.315 nan 8.210 nan 0.000 0.421 272 S N 4.022 119.726 115.700 0.007 0.000 2.607 272 S HA 0.986 5.455 4.470 -0.000 0.000 0.273 272 S C -1.121 173.442 174.600 -0.061 0.000 1.148 272 S CA -0.684 57.493 58.200 -0.037 0.000 0.833 272 S CB 2.647 65.819 63.200 -0.047 0.000 1.130 272 S HN 0.990 nan 8.310 nan 0.000 0.470 273 A N 0.645 123.402 122.820 -0.105 0.000 2.594 273 A HA 0.806 5.126 4.320 -0.000 0.000 0.295 273 A C -1.493 175.983 177.584 -0.180 0.000 1.071 273 A CA -0.803 51.156 52.037 -0.130 0.000 0.685 273 A CB 1.015 19.936 19.000 -0.131 0.000 1.285 273 A HN 0.869 nan 8.150 nan 0.000 0.405 274 I N 1.150 121.613 120.570 -0.178 0.000 2.404 274 I HA 0.449 4.619 4.170 -0.000 0.000 0.293 274 I C -0.889 175.082 176.117 -0.243 0.000 0.992 274 I CA -0.449 60.720 61.300 -0.217 0.000 1.149 274 I CB 1.711 39.604 38.000 -0.179 0.000 1.315 274 I HN 0.505 nan 8.210 nan 0.000 0.446 275 L N 6.106 127.111 121.223 -0.363 0.000 2.329 275 L HA 0.921 5.261 4.340 -0.000 0.000 0.279 275 L C -0.241 176.347 176.870 -0.471 0.000 1.014 275 L CA -0.297 54.281 54.840 -0.436 0.000 0.814 275 L CB 1.802 43.441 42.059 -0.702 0.000 1.257 275 L HN 0.749 nan 8.230 nan 0.000 0.424 276 A N 2.263 124.957 122.820 -0.211 0.000 2.608 276 A HA 0.592 4.912 4.320 -0.000 0.000 0.292 276 A C -1.459 176.218 177.584 0.155 0.000 1.066 276 A CA -0.862 51.155 52.037 -0.032 0.000 0.676 276 A CB 1.302 20.258 19.000 -0.074 0.000 1.277 276 A HN 0.584 nan 8.150 nan 0.000 0.413 277 N N 0.485 119.305 118.700 0.199 0.000 2.408 277 N HA 0.164 4.904 4.740 -0.000 0.000 0.260 277 N C 0.014 175.581 175.510 0.095 0.000 1.242 277 N CA -0.357 52.774 53.050 0.136 0.000 0.959 277 N CB 0.577 39.126 38.487 0.103 0.000 1.201 277 N HN 0.631 nan 8.380 nan 0.000 0.511 278 D N 0.433 120.884 120.400 0.084 0.000 2.133 278 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 278 D C 1.166 177.528 176.300 0.104 0.000 0.997 278 D CA 1.259 55.308 54.000 0.082 0.000 0.840 278 D CB -0.207 40.634 40.800 0.068 0.000 0.947 278 D HN 0.632 nan 8.370 nan 0.000 0.452 279 D N 0.445 120.917 120.400 0.119 0.000 2.221 279 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 279 D C 1.979 178.429 176.300 0.250 0.000 0.982 279 D CA 0.642 54.745 54.000 0.171 0.000 0.857 279 D CB -0.204 40.706 40.800 0.183 0.000 0.934 279 D HN 0.194 nan 8.370 nan 0.000 0.475 280 V N 0.369 120.386 119.914 0.171 0.000 2.581 280 V HA -0.062 4.058 4.120 -0.000 0.000 0.240 280 V C 2.474 178.650 176.094 0.138 0.000 1.054 280 V CA 0.791 63.181 62.300 0.151 0.000 1.076 280 V CB -0.276 31.509 31.823 -0.063 0.000 0.748 280 V HN 0.036 nan 8.190 nan 0.000 0.474 281 M N 0.026 119.679 119.600 0.088 0.000 2.229 281 M HA -0.016 4.464 4.480 -0.000 0.000 0.264 281 M C 1.762 178.115 176.300 0.087 0.000 1.063 281 M CA 1.820 57.160 55.300 0.066 0.000 1.114 281 M CB -0.500 32.126 32.600 0.043 0.000 1.387 281 M HN 0.203 nan 8.290 nan 0.000 0.420 282 L N -1.106 120.177 121.223 0.100 0.000 2.551 282 L HA -0.101 4.239 4.340 -0.000 0.000 0.228 282 L C 1.921 178.854 176.870 0.104 0.000 1.153 282 L CA -0.090 54.805 54.840 0.092 0.000 0.851 282 L CB -0.561 41.549 42.059 0.084 0.000 0.959 282 L HN 0.106 nan 8.230 nan 0.000 0.451 283 V N 0.103 120.097 119.914 0.133 0.000 2.568 283 V HA -0.221 3.899 4.120 -0.000 0.000 0.253 283 V C 1.290 177.461 176.094 0.128 0.000 1.072 283 V CA 1.055 63.441 62.300 0.144 0.000 1.084 283 V CB -0.406 31.541 31.823 0.206 0.000 0.676 283 V HN 0.254 nan 8.190 nan 0.000 0.469 284 L N 1.487 122.783 121.223 0.123 0.000 2.290 284 L HA 0.301 4.640 4.340 -0.000 0.000 0.284 284 L C 0.218 177.160 176.870 0.121 0.000 1.078 284 L CA -0.006 54.916 54.840 0.138 0.000 0.815 284 L CB 0.655 42.791 42.059 0.129 0.000 1.162 284 L HN 0.099 nan 8.230 nan 0.000 0.435 285 K N 3.442 123.916 120.400 0.123 0.000 2.166 285 K HA 0.565 4.885 4.320 -0.000 0.000 0.245 285 K C -2.262 174.395 176.600 0.095 0.000 0.967 285 K CA -2.014 54.326 56.287 0.088 0.000 0.863 285 K CB 0.794 33.328 32.500 0.058 0.000 1.107 285 K HN 0.220 nan 8.250 nan 0.000 0.436 286 P HA 0.041 nan 4.420 nan 0.000 0.266 286 P C 0.537 177.858 177.300 0.035 0.000 1.193 286 P CA 0.766 63.900 63.100 0.057 0.000 0.770 286 P CB 0.279 32.000 31.700 0.036 0.000 0.836 287 G N 1.413 110.235 108.800 0.036 0.000 2.155 287 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 287 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 287 G C 0.855 175.724 174.900 -0.051 0.000 0.983 287 G CA 0.235 45.333 45.100 -0.003 0.000 0.676 287 G HN 0.627 nan 8.290 nan 0.000 0.528 288 E N -0.563 119.558 120.200 -0.132 0.000 2.447 288 E HA 0.059 4.409 4.350 -0.000 0.000 0.195 288 E C 0.979 177.330 176.600 -0.416 0.000 1.028 288 E CA 0.151 56.357 56.400 -0.323 0.000 0.876 288 E CB 0.174 29.592 29.700 -0.470 0.000 0.885 288 E HN 0.776 nan 8.360 nan 0.000 0.500 289 H N -1.275 117.794 119.070 -0.002 0.000 2.915 289 H HA 0.561 5.117 4.556 -0.000 0.000 0.298 289 H C 0.253 175.576 175.328 -0.009 0.000 1.516 289 H CA -0.512 55.535 56.048 -0.001 0.000 1.480 289 H CB 1.742 31.503 29.762 -0.001 0.000 1.847 289 H HN 0.036 nan 8.280 nan 0.000 0.806 290 G N 0.487 109.372 108.800 0.141 0.000 4.034 290 G HA2 0.106 4.066 3.960 -0.000 0.000 0.243 290 G HA3 0.106 4.066 3.960 -0.000 0.000 0.243 290 G C -0.998 173.937 174.900 0.059 0.000 3.856 290 G CA -0.309 44.831 45.100 0.066 0.000 0.558 290 G HN 0.525 nan 8.290 nan 0.000 0.231 291 S N 0.504 116.240 115.700 0.059 0.000 2.498 291 S HA 0.517 4.987 4.470 -0.000 0.000 0.324 291 S C 1.624 176.272 174.600 0.080 0.000 1.071 291 S CA 0.268 58.513 58.200 0.075 0.000 1.113 291 S CB 1.210 64.454 63.200 0.073 0.000 0.976 291 S HN 0.254 nan 8.310 nan 0.000 0.462 292 T N 4.426 119.039 114.554 0.098 0.000 2.699 292 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 292 T C 0.726 175.423 174.700 -0.006 0.000 1.036 292 T CA 1.940 64.058 62.100 0.029 0.000 1.147 292 T CB -0.426 68.456 68.868 0.024 0.000 0.862 292 T HN 0.798 nan 8.240 nan 0.000 0.446 293 Y N 0.834 121.152 120.300 0.031 0.000 2.544 293 Y HA 0.326 4.876 4.550 -0.000 0.000 0.286 293 Y C 1.822 177.761 175.900 0.065 0.000 1.141 293 Y CA -0.727 57.414 58.100 0.069 0.000 1.299 293 Y CB -0.390 38.132 38.460 0.104 0.000 1.030 293 Y HN 0.144 nan 8.280 nan 0.000 0.543 294 G N 0.011 108.905 108.800 0.156 0.000 2.254 294 G HA2 0.330 4.290 3.960 -0.000 0.000 0.253 294 G HA3 0.330 4.290 3.960 -0.000 0.000 0.253 294 G C 1.069 175.988 174.900 0.031 0.000 1.246 294 G CA 0.352 45.501 45.100 0.082 0.000 0.946 294 G HN 0.621 nan 8.290 nan 0.000 0.474 295 G N 1.851 110.667 108.800 0.028 0.000 2.143 295 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.248 295 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.248 295 G C 0.451 175.344 174.900 -0.013 0.000 0.991 295 G CA 0.349 45.448 45.100 -0.002 0.000 0.689 295 G HN 1.445 nan 8.290 nan 0.000 0.522 296 N N -0.083 118.615 118.700 -0.004 0.000 2.453 296 N HA 0.466 5.206 4.740 -0.000 0.000 0.253 296 N C -0.897 174.576 175.510 -0.062 0.000 1.252 296 N CA -0.817 52.214 53.050 -0.031 0.000 0.917 296 N CB 0.836 39.320 38.487 -0.004 0.000 1.117 296 N HN 0.070 nan 8.380 nan 0.000 0.442 297 P HA -0.137 nan 4.420 nan 0.000 0.217 297 P C 1.375 178.614 177.300 -0.102 0.000 1.150 297 P CA 0.485 63.554 63.100 -0.052 0.000 0.832 297 P CB 0.083 31.769 31.700 -0.024 0.000 0.787 298 L N -0.000 121.142 121.223 -0.135 0.000 2.017 298 L HA -0.070 4.269 4.340 -0.000 0.000 0.208 298 L C 2.256 178.903 176.870 -0.370 0.000 1.073 298 L CA 2.085 56.801 54.840 -0.206 0.000 0.745 298 L CB -1.665 40.293 42.059 -0.168 0.000 0.894 298 L HN -0.102 nan 8.230 nan 0.000 0.432 299 A N -0.634 121.869 122.820 -0.529 0.000 1.898 299 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 299 A C 2.453 179.898 177.584 -0.233 0.000 1.181 299 A CA 1.663 53.377 52.037 -0.539 0.000 0.620 299 A CB -1.118 17.622 19.000 -0.434 0.000 0.819 299 A HN 0.555 nan 8.150 nan 0.000 0.442 300 A N -0.023 122.703 122.820 -0.158 0.000 1.908 300 A HA 0.094 4.414 4.320 -0.000 0.000 0.218 300 A C 2.492 180.017 177.584 -0.100 0.000 1.181 300 A CA 2.280 54.263 52.037 -0.089 0.000 0.627 300 A CB -0.984 17.984 19.000 -0.054 0.000 0.818 300 A HN 1.026 nan 8.150 nan 0.000 0.445 301 A N -0.093 122.657 122.820 -0.117 0.000 1.855 301 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 301 A C 2.123 179.626 177.584 -0.136 0.000 1.191 301 A CA 1.437 53.403 52.037 -0.117 0.000 0.613 301 A CB -0.632 18.306 19.000 -0.102 0.000 0.829 301 A HN 0.480 nan 8.150 nan 0.000 0.442 302 I N -0.669 119.815 120.570 -0.143 0.000 2.208 302 I HA -0.344 3.825 4.170 -0.000 0.000 0.245 302 I C 2.723 178.772 176.117 -0.113 0.000 1.097 302 I CA 1.342 62.564 61.300 -0.131 0.000 1.363 302 I CB -0.530 37.405 38.000 -0.109 0.000 1.051 302 I HN 0.575 nan 8.210 nan 0.000 0.413 303 C N 0.644 119.886 119.300 -0.097 0.000 2.393 303 C HA -0.164 4.296 4.460 -0.000 0.000 0.276 303 C C 2.918 177.844 174.990 -0.106 0.000 1.215 303 C CA 1.368 60.349 59.018 -0.062 0.000 1.743 303 C CB -0.744 26.978 27.740 -0.029 0.000 2.044 303 C HN 0.387 nan 8.230 nan 0.000 0.464 304 V N 0.633 120.436 119.914 -0.185 0.000 2.407 304 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 304 V C 2.504 178.377 176.094 -0.369 0.000 1.055 304 V CA 2.443 64.501 62.300 -0.404 0.000 1.049 304 V CB -0.934 30.597 31.823 -0.486 0.000 0.662 304 V HN 0.595 nan 8.190 nan 0.000 0.455 305 E N 0.766 120.821 120.200 -0.243 0.000 2.072 305 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 305 E C 2.182 178.670 176.600 -0.185 0.000 0.985 305 E CA 1.449 57.725 56.400 -0.205 0.000 0.801 305 E CB -0.541 29.056 29.700 -0.171 0.000 0.750 305 E HN 0.488 nan 8.360 nan 0.000 0.452 306 A N 0.334 123.060 122.820 -0.156 0.000 1.908 306 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 306 A C 2.281 179.803 177.584 -0.103 0.000 1.181 306 A CA 1.612 53.571 52.037 -0.131 0.000 0.627 306 A CB -0.734 18.225 19.000 -0.069 0.000 0.818 306 A HN 0.341 nan 8.150 nan 0.000 0.445 307 L N -1.280 119.905 121.223 -0.062 0.000 2.131 307 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 307 L C 2.522 179.386 176.870 -0.011 0.000 1.087 307 L CA 1.228 56.075 54.840 0.011 0.000 0.767 307 L CB -0.284 41.871 42.059 0.159 0.000 0.917 307 L HN 0.304 nan 8.230 nan 0.000 0.441 308 K N -0.335 120.018 120.400 -0.079 0.000 2.063 308 K HA -0.162 4.157 4.320 -0.000 0.000 0.208 308 K C 2.042 178.596 176.600 -0.077 0.000 1.048 308 K CA 1.339 57.586 56.287 -0.067 0.000 0.928 308 K CB -0.251 32.168 32.500 -0.136 0.000 0.713 308 K HN 0.062 nan 8.250 nan 0.000 0.442 309 V N 1.437 121.271 119.914 -0.133 0.000 2.332 309 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 309 V C 2.170 178.192 176.094 -0.121 0.000 1.055 309 V CA 1.468 63.663 62.300 -0.175 0.000 1.038 309 V CB -0.370 31.208 31.823 -0.409 0.000 0.651 309 V HN 0.261 nan 8.190 nan 0.000 0.450 310 L N -0.607 120.553 121.223 -0.105 0.000 2.079 310 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 310 L C 2.040 178.877 176.870 -0.056 0.000 1.081 310 L CA 2.006 56.803 54.840 -0.072 0.000 0.752 310 L CB -0.387 41.640 42.059 -0.053 0.000 0.896 310 L HN 0.252 nan 8.230 nan 0.000 0.433 311 I N -1.420 119.120 120.570 -0.049 0.000 2.429 311 I HA -0.156 4.013 4.170 -0.000 0.000 0.247 311 I C 1.940 178.036 176.117 -0.036 0.000 1.099 311 I CA 0.498 61.769 61.300 -0.048 0.000 1.422 311 I CB -0.396 37.579 38.000 -0.042 0.000 1.112 311 I HN 0.235 nan 8.210 nan 0.000 0.430 312 N N 1.297 119.980 118.700 -0.028 0.000 2.104 312 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 312 N C 1.339 176.844 175.510 -0.008 0.000 1.024 312 N CA 1.324 54.364 53.050 -0.016 0.000 0.853 312 N CB -0.334 38.146 38.487 -0.011 0.000 1.008 312 N HN 0.457 nan 8.380 nan 0.000 0.424 313 E N 0.880 121.076 120.200 -0.006 0.000 2.476 313 E HA 0.070 4.420 4.350 -0.000 0.000 0.191 313 E C -0.374 176.222 176.600 -0.006 0.000 1.064 313 E CA -0.075 56.330 56.400 0.008 0.000 0.866 313 E CB 0.012 29.733 29.700 0.035 0.000 0.952 313 E HN 0.285 nan 8.360 nan 0.000 0.492 314 K N 0.511 120.899 120.400 -0.020 0.000 3.077 314 K HA -0.216 4.104 4.320 -0.000 0.000 0.264 314 K C 0.716 177.300 176.600 -0.027 0.000 1.008 314 K CA 0.205 56.477 56.287 -0.026 0.000 0.740 314 K CB -1.910 30.579 32.500 -0.018 0.000 1.273 314 K HN 0.278 nan 8.250 nan 0.000 0.477 315 L N -1.035 120.169 121.223 -0.033 0.000 2.217 315 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 315 L C 2.573 179.417 176.870 -0.043 0.000 1.107 315 L CA 1.120 55.938 54.840 -0.037 0.000 0.783 315 L CB -0.305 41.729 42.059 -0.042 0.000 0.919 315 L HN 0.464 nan 8.230 nan 0.000 0.442 316 C N 0.327 119.599 119.300 -0.048 0.000 2.432 316 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 316 C C 2.685 177.656 174.990 -0.032 0.000 1.249 316 C CA 0.869 59.857 59.018 -0.049 0.000 1.725 316 C CB -0.580 27.116 27.740 -0.074 0.000 2.028 316 C HN 0.529 nan 8.230 nan 0.000 0.477 317 E N 0.962 121.144 120.200 -0.030 0.000 2.072 317 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 317 E C 1.893 178.487 176.600 -0.009 0.000 0.982 317 E CA 0.895 57.286 56.400 -0.014 0.000 0.803 317 E CB -0.480 29.211 29.700 -0.015 0.000 0.755 317 E HN 0.521 nan 8.360 nan 0.000 0.453 318 N N 0.737 119.426 118.700 -0.018 0.000 2.037 318 N HA -0.225 4.514 4.740 -0.000 0.000 0.196 318 N C 1.626 177.120 175.510 -0.026 0.000 1.034 318 N CA 1.938 54.975 53.050 -0.021 0.000 0.861 318 N CB -0.450 38.020 38.487 -0.030 0.000 1.039 318 N HN 0.195 nan 8.380 nan 0.000 0.427 319 A N 0.002 122.801 122.820 -0.035 0.000 1.883 319 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 319 A C 2.102 179.684 177.584 -0.004 0.000 1.186 319 A CA 2.126 54.140 52.037 -0.038 0.000 0.624 319 A CB -1.065 17.910 19.000 -0.041 0.000 0.822 319 A HN 0.449 nan 8.150 nan 0.000 0.444 320 D N -0.666 119.744 120.400 0.017 0.000 2.097 320 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 320 D C 2.044 178.366 176.300 0.037 0.000 0.989 320 D CA 1.424 55.453 54.000 0.048 0.000 0.827 320 D CB -0.110 40.729 40.800 0.064 0.000 0.966 320 D HN 0.471 nan 8.370 nan 0.000 0.456 321 K N -0.368 120.046 120.400 0.024 0.000 2.025 321 K HA -0.007 4.313 4.320 -0.000 0.000 0.207 321 K C 2.239 178.857 176.600 0.030 0.000 1.049 321 K CA 0.664 56.967 56.287 0.026 0.000 0.933 321 K CB -0.063 32.448 32.500 0.018 0.000 0.714 321 K HN 0.224 nan 8.250 nan 0.000 0.438 322 L N -0.136 121.098 121.223 0.018 0.000 2.313 322 L HA 0.005 4.345 4.340 -0.000 0.000 0.214 322 L C 2.394 179.302 176.870 0.063 0.000 1.119 322 L CA 0.593 55.450 54.840 0.027 0.000 0.809 322 L CB -0.672 41.376 42.059 -0.018 0.000 0.933 322 L HN 0.284 nan 8.230 nan 0.000 0.449 323 G N 0.473 109.302 108.800 0.047 0.000 2.524 323 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.215 323 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.215 323 G C 1.801 176.781 174.900 0.133 0.000 1.239 323 G CA 0.897 46.046 45.100 0.081 0.000 0.798 323 G HN 0.392 nan 8.290 nan 0.000 0.557 324 A N 1.741 124.610 122.820 0.082 0.000 1.903 324 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 324 A C 0.830 178.459 177.584 0.075 0.000 1.191 324 A CA 2.438 54.516 52.037 0.068 0.000 0.638 324 A CB -1.420 17.605 19.000 0.042 0.000 0.823 324 A HN 0.408 nan 8.150 nan 0.000 0.451 325 P HA -0.198 nan 4.420 nan 0.000 0.210 325 P C 1.546 178.905 177.300 0.099 0.000 1.185 325 P CA 1.278 64.427 63.100 0.080 0.000 0.924 325 P CB -0.298 31.456 31.700 0.090 0.000 0.786 326 F N 0.056 120.012 119.950 0.010 0.000 2.082 326 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 326 F C 2.056 177.867 175.800 0.018 0.000 1.091 326 F CA 1.587 59.596 58.000 0.015 0.000 1.230 326 F CB -1.149 37.859 39.000 0.014 0.000 0.983 326 F HN -0.210 nan 8.300 nan 0.000 0.485 327 L N 0.298 121.529 121.223 0.014 0.000 2.027 327 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 327 L C 2.511 179.313 176.870 -0.112 0.000 1.074 327 L CA 2.080 56.871 54.840 -0.082 0.000 0.745 327 L CB -1.095 40.996 42.059 0.053 0.000 0.898 327 L HN 0.349 nan 8.230 nan 0.000 0.433 328 Q N 0.320 120.090 119.800 -0.050 0.000 2.002 328 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 328 Q C 2.054 178.011 176.000 -0.071 0.000 0.988 328 Q CA 2.432 58.209 55.803 -0.043 0.000 0.843 328 Q CB -0.773 27.959 28.738 -0.011 0.000 0.908 328 Q HN 0.660 nan 8.270 nan 0.000 0.420 329 N N -0.635 118.017 118.700 -0.080 0.000 2.094 329 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 329 N C 1.576 177.003 175.510 -0.138 0.000 1.023 329 N CA 1.663 54.661 53.050 -0.086 0.000 0.857 329 N CB -0.532 37.919 38.487 -0.061 0.000 1.013 329 N HN 0.362 nan 8.380 nan 0.000 0.426 330 L N 0.460 121.531 121.223 -0.253 0.000 2.093 330 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 330 L C 2.107 178.887 176.870 -0.149 0.000 1.085 330 L CA 1.602 56.280 54.840 -0.269 0.000 0.755 330 L CB -0.512 41.250 42.059 -0.494 0.000 0.904 330 L HN 0.125 nan 8.230 nan 0.000 0.435 331 K N -0.750 119.576 120.400 -0.125 0.000 2.063 331 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 331 K C 2.066 178.635 176.600 -0.052 0.000 1.048 331 K CA 1.415 57.657 56.287 -0.075 0.000 0.928 331 K CB -0.087 32.380 32.500 -0.057 0.000 0.713 331 K HN 0.267 nan 8.250 nan 0.000 0.442 332 E N 1.023 121.193 120.200 -0.050 0.000 2.007 332 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 332 E C 1.952 178.537 176.600 -0.025 0.000 0.999 332 E CA 1.400 57.781 56.400 -0.031 0.000 0.811 332 E CB -0.194 29.489 29.700 -0.027 0.000 0.762 332 E HN 0.358 nan 8.360 nan 0.000 0.450 333 Q N -0.191 119.590 119.800 -0.032 0.000 2.515 333 Q HA -0.071 4.269 4.340 -0.000 0.000 0.215 333 Q C 1.543 177.541 176.000 -0.003 0.000 0.983 333 Q CA 0.550 56.343 55.803 -0.016 0.000 0.905 333 Q CB 0.063 28.790 28.738 -0.019 0.000 0.961 333 Q HN 0.247 nan 8.270 nan 0.000 0.503 334 L N 0.024 121.240 121.223 -0.011 0.000 3.016 334 L HA 0.109 4.448 4.340 -0.000 0.000 0.267 334 L C 1.658 178.530 176.870 0.003 0.000 1.182 334 L CA -0.124 54.720 54.840 0.006 0.000 0.997 334 L CB 0.191 42.251 42.059 0.002 0.000 1.354 334 L HN 0.111 nan 8.230 nan 0.000 0.569 335 K N -0.813 119.585 120.400 -0.004 0.000 2.209 335 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 335 K C 0.194 176.797 176.600 0.005 0.000 1.048 335 K CA 1.328 57.613 56.287 -0.004 0.000 0.940 335 K CB 0.009 32.505 32.500 -0.006 0.000 0.729 335 K HN 0.170 nan 8.250 nan 0.000 0.451 336 D N 1.219 121.626 120.400 0.012 0.000 2.525 336 D HA 0.047 4.687 4.640 -0.000 0.000 0.229 336 D C -0.645 175.671 176.300 0.027 0.000 1.202 336 D CA 0.066 54.075 54.000 0.017 0.000 0.828 336 D CB 0.865 41.673 40.800 0.014 0.000 1.008 336 D HN 0.135 nan 8.370 nan 0.000 0.493 337 S N 0.476 116.198 115.700 0.035 0.000 2.525 337 S HA 0.164 4.634 4.470 -0.000 0.000 0.278 337 S C 1.129 175.764 174.600 0.058 0.000 1.234 337 S CA -0.515 57.720 58.200 0.057 0.000 1.058 337 S CB 2.103 65.353 63.200 0.082 0.000 0.983 337 S HN -0.026 nan 8.310 nan 0.000 0.495 338 K N 2.723 123.162 120.400 0.064 0.000 2.228 338 K HA 0.014 4.334 4.320 -0.000 0.000 0.202 338 K C 1.572 178.220 176.600 0.081 0.000 1.051 338 K CA 1.360 57.682 56.287 0.057 0.000 0.960 338 K CB -0.072 32.455 32.500 0.045 0.000 0.743 338 K HN 0.684 nan 8.250 nan 0.000 0.458 339 V N -1.940 118.048 119.914 0.124 0.000 2.992 339 V HA 0.118 4.238 4.120 -0.000 0.000 0.250 339 V C 0.946 177.197 176.094 0.262 0.000 1.090 339 V CA -0.218 62.194 62.300 0.186 0.000 1.101 339 V CB 0.195 32.139 31.823 0.201 0.000 0.743 339 V HN -0.194 nan 8.190 nan 0.000 0.468 340 V N 2.081 122.104 119.914 0.181 0.000 2.572 340 V HA 0.239 4.358 4.120 -0.000 0.000 0.291 340 V C 1.537 177.618 176.094 -0.021 0.000 1.039 340 V CA 0.858 63.162 62.300 0.008 0.000 1.055 340 V CB 0.900 32.700 31.823 -0.039 0.000 0.969 340 V HN 0.651 nan 8.190 nan 0.000 0.482 341 R N 3.620 124.072 120.500 -0.080 0.000 2.123 341 R HA 0.264 4.603 4.340 -0.000 0.000 0.209 341 R C 0.616 176.881 176.300 -0.057 0.000 1.078 341 R CA 0.811 56.887 56.100 -0.040 0.000 1.028 341 R CB 0.404 30.693 30.300 -0.019 0.000 0.939 341 R HN 0.815 nan 8.270 nan 0.000 0.463 342 E N -0.897 119.242 120.200 -0.101 0.000 2.388 342 E HA 0.299 4.649 4.350 -0.000 0.000 0.280 342 E C -1.870 174.668 176.600 -0.104 0.000 1.019 342 E CA -0.838 55.517 56.400 -0.076 0.000 0.806 342 E CB 2.185 31.861 29.700 -0.041 0.000 1.246 342 E HN -0.048 nan 8.360 nan 0.000 0.443 343 V N 3.782 123.654 119.914 -0.071 0.000 2.407 343 V HA 0.539 4.658 4.120 -0.000 0.000 0.291 343 V C -0.343 175.736 176.094 -0.025 0.000 1.018 343 V CA -0.527 61.734 62.300 -0.064 0.000 0.842 343 V CB 1.358 33.136 31.823 -0.076 0.000 0.996 343 V HN 0.566 nan 8.190 nan 0.000 0.426 344 R N 2.718 123.216 120.500 -0.002 0.000 2.873 344 R HA 0.950 5.290 4.340 -0.000 0.000 0.264 344 R C 0.002 176.331 176.300 0.049 0.000 1.026 344 R CA -0.745 55.370 56.100 0.026 0.000 1.002 344 R CB 2.359 32.680 30.300 0.035 0.000 1.174 344 R HN 0.887 nan 8.270 nan 0.000 0.488 345 G N 0.391 109.226 108.800 0.059 0.000 2.316 345 G HA2 0.318 4.277 3.960 -0.000 0.000 0.296 345 G HA3 0.318 4.277 3.960 -0.000 0.000 0.296 345 G C -1.953 172.986 174.900 0.066 0.000 1.399 345 G CA -0.786 44.357 45.100 0.072 0.000 0.833 345 G HN 0.462 nan 8.290 nan 0.000 0.565 346 K N -0.234 120.202 120.400 0.060 0.000 2.561 346 K HA 0.566 4.886 4.320 -0.000 0.000 0.254 346 K C 0.727 177.346 176.600 0.032 0.000 0.942 346 K CA 0.601 56.906 56.287 0.030 0.000 0.818 346 K CB 1.414 33.927 32.500 0.021 0.000 1.306 346 K HN 2.441 nan 8.250 nan 0.000 0.435 347 G N 2.719 111.533 108.800 0.024 0.000 2.594 347 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.297 347 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.297 347 G C 0.218 175.127 174.900 0.015 0.000 1.273 347 G CA 0.295 45.414 45.100 0.031 0.000 0.974 347 G HN 0.572 nan 8.290 nan 0.000 0.552 348 L N 0.096 121.300 121.223 -0.031 0.000 2.737 348 L HA 0.370 4.710 4.340 -0.000 0.000 0.236 348 L C 0.646 177.466 176.870 -0.082 0.000 1.219 348 L CA -0.239 54.542 54.840 -0.098 0.000 1.021 348 L CB 0.092 42.042 42.059 -0.182 0.000 1.291 348 L HN 0.357 nan 8.230 nan 0.000 0.470 349 L N 0.452 121.665 121.223 -0.015 0.000 2.321 349 L HA 0.406 4.745 4.340 -0.000 0.000 0.272 349 L C -0.411 176.484 176.870 0.042 0.000 1.050 349 L CA -0.037 54.806 54.840 0.003 0.000 0.893 349 L CB 0.222 42.294 42.059 0.023 0.000 1.272 349 L HN 0.047 nan 8.230 nan 0.000 0.435 350 C N 2.682 122.014 119.300 0.054 0.000 2.913 350 C HA 1.031 5.490 4.460 -0.000 0.000 0.322 350 C C 0.235 175.282 174.990 0.096 0.000 1.292 350 C CA -0.376 58.704 59.018 0.102 0.000 1.649 350 C CB 1.315 29.174 27.740 0.198 0.000 2.139 350 C HN 0.961 nan 8.230 nan 0.000 0.475 351 A N 0.442 123.314 122.820 0.086 0.000 2.601 351 A HA 0.872 5.191 4.320 -0.000 0.000 0.291 351 A C -1.799 175.795 177.584 0.017 0.000 1.075 351 A CA -0.352 51.725 52.037 0.067 0.000 0.671 351 A CB 0.769 19.804 19.000 0.057 0.000 1.277 351 A HN 0.744 nan 8.150 nan 0.000 0.417 352 I N 1.046 121.602 120.570 -0.024 0.000 2.447 352 I HA 0.360 4.530 4.170 -0.000 0.000 0.287 352 I C -0.178 175.746 176.117 -0.323 0.000 1.023 352 I CA -0.210 60.964 61.300 -0.212 0.000 1.083 352 I CB 1.975 39.794 38.000 -0.302 0.000 1.245 352 I HN 0.818 nan 8.210 nan 0.000 0.434 353 E N 6.088 126.105 120.200 -0.305 0.000 2.197 353 E HA 0.478 4.828 4.350 -0.000 0.000 0.281 353 E C -1.414 174.980 176.600 -0.343 0.000 0.995 353 E CA -0.474 55.814 56.400 -0.188 0.000 0.808 353 E CB 1.102 30.774 29.700 -0.046 0.000 1.093 353 E HN 0.302 nan 8.360 nan 0.000 0.394 354 F N 2.026 122.005 119.950 0.048 0.000 2.457 354 F HA 0.370 4.897 4.527 -0.000 0.000 0.330 354 F C 0.586 176.400 175.800 0.023 0.000 1.069 354 F CA -0.869 57.148 58.000 0.027 0.000 1.009 354 F CB 1.042 40.044 39.000 0.004 0.000 1.276 354 F HN 0.191 nan 8.300 nan 0.000 0.492 355 K N 2.319 122.859 120.400 0.232 0.000 2.206 355 K HA 0.118 4.437 4.320 -0.000 0.000 0.268 355 K C 0.274 176.941 176.600 0.112 0.000 1.111 355 K CA -0.210 56.154 56.287 0.128 0.000 0.955 355 K CB 0.183 32.738 32.500 0.092 0.000 1.406 355 K HN 0.568 nan 8.250 nan 0.000 0.427 356 N N 1.606 120.366 118.700 0.100 0.000 2.585 356 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 356 N C 0.377 175.914 175.510 0.044 0.000 1.102 356 N CA 0.706 53.798 53.050 0.070 0.000 0.920 356 N CB 0.161 38.692 38.487 0.073 0.000 0.963 356 N HN 0.359 nan 8.380 nan 0.000 0.447 357 D N 0.800 121.226 120.400 0.044 0.000 2.144 357 D HA 0.002 4.642 4.640 -0.000 0.000 0.200 357 D C 1.992 178.310 176.300 0.030 0.000 0.978 357 D CA 0.703 54.722 54.000 0.032 0.000 0.833 357 D CB 0.213 41.031 40.800 0.029 0.000 0.961 357 D HN 0.378 nan 8.370 nan 0.000 0.470 358 L N -0.431 120.814 121.223 0.037 0.000 2.286 358 L HA 0.136 4.476 4.340 -0.000 0.000 0.203 358 L C 0.871 177.753 176.870 0.020 0.000 1.068 358 L CA 0.132 54.992 54.840 0.033 0.000 0.811 358 L CB 0.039 42.126 42.059 0.046 0.000 0.989 358 L HN -0.163 nan 8.230 nan 0.000 0.467 359 V N -3.387 116.525 119.914 -0.004 0.000 2.960 359 V HA 0.444 4.564 4.120 -0.000 0.000 0.315 359 V C -0.446 175.599 176.094 -0.083 0.000 1.087 359 V CA -0.977 61.277 62.300 -0.076 0.000 0.982 359 V CB 1.984 33.660 31.823 -0.244 0.000 1.039 359 V HN 0.120 nan 8.190 nan 0.000 0.437 360 N N 1.759 120.404 118.700 -0.092 0.000 2.406 360 N HA 0.188 4.928 4.740 -0.000 0.000 0.251 360 N C 0.797 176.235 175.510 -0.119 0.000 1.069 360 N CA 0.024 53.051 53.050 -0.038 0.000 0.947 360 N CB 1.686 40.196 38.487 0.039 0.000 1.111 360 N HN 0.621 nan 8.380 nan 0.000 0.497 361 V N 4.647 124.525 119.914 -0.061 0.000 2.392 361 V HA -0.193 3.927 4.120 -0.000 0.000 0.249 361 V C 2.081 178.153 176.094 -0.036 0.000 1.059 361 V CA 1.379 63.614 62.300 -0.109 0.000 1.051 361 V CB -0.643 31.217 31.823 0.062 0.000 0.658 361 V HN 0.759 nan 8.190 nan 0.000 0.455 362 W N 1.213 122.466 121.300 -0.078 0.000 2.338 362 W HA -0.199 4.460 4.660 -0.000 0.000 0.304 362 W C 2.052 178.540 176.519 -0.050 0.000 1.212 362 W CA 2.087 59.412 57.345 -0.033 0.000 1.264 362 W CB -0.252 29.205 29.460 -0.005 0.000 1.142 362 W HN 0.381 nan 8.180 nan 0.000 0.512 363 D N 0.633 121.065 120.400 0.053 0.000 2.144 363 D HA -0.177 4.462 4.640 -0.000 0.000 0.200 363 D C 2.166 178.350 176.300 -0.193 0.000 0.978 363 D CA 1.727 55.723 54.000 -0.008 0.000 0.833 363 D CB -0.447 40.434 40.800 0.135 0.000 0.961 363 D HN 0.290 nan 8.370 nan 0.000 0.470 364 I N 0.849 121.108 120.570 -0.517 0.000 2.264 364 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 364 I C 2.533 178.440 176.117 -0.349 0.000 1.111 364 I CA 0.696 61.556 61.300 -0.734 0.000 1.382 364 I CB -0.285 37.127 38.000 -0.979 0.000 1.060 364 I HN 0.077 nan 8.210 nan 0.000 0.418 365 C N 0.559 119.736 119.300 -0.206 0.000 2.440 365 C HA -0.089 4.371 4.460 -0.000 0.000 0.278 365 C C 2.726 177.621 174.990 -0.158 0.000 1.295 365 C CA 0.430 59.398 59.018 -0.083 0.000 1.738 365 C CB -0.873 26.702 27.740 -0.276 0.000 1.987 365 C HN 0.458 nan 8.230 nan 0.000 0.492 366 L N 0.646 121.692 121.223 -0.295 0.000 2.083 366 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 366 L C 2.608 179.442 176.870 -0.061 0.000 1.083 366 L CA 1.307 56.032 54.840 -0.191 0.000 0.752 366 L CB -0.641 41.328 42.059 -0.150 0.000 0.899 366 L HN 0.246 nan 8.230 nan 0.000 0.433 367 K N 0.220 120.596 120.400 -0.040 0.000 2.057 367 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 367 K C 1.858 178.435 176.600 -0.037 0.000 1.050 367 K CA 1.432 57.689 56.287 -0.051 0.000 0.935 367 K CB -0.353 32.196 32.500 0.082 0.000 0.715 367 K HN -0.052 nan 8.250 nan 0.000 0.439 368 F N 1.844 121.791 119.950 -0.003 0.000 2.065 368 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 368 F C 2.288 178.095 175.800 0.011 0.000 1.112 368 F CA 1.615 59.610 58.000 -0.009 0.000 1.212 368 F CB -0.709 38.269 39.000 -0.037 0.000 0.975 368 F HN 0.074 nan 8.300 nan 0.000 0.476 369 K N 0.827 121.343 120.400 0.193 0.000 2.059 369 K HA -0.287 4.032 4.320 -0.000 0.000 0.212 369 K C 2.109 178.845 176.600 0.227 0.000 1.050 369 K CA 2.109 58.485 56.287 0.149 0.000 0.927 369 K CB -0.534 31.960 32.500 -0.010 0.000 0.714 369 K HN 0.416 nan 8.250 nan 0.000 0.447 370 E N 0.329 120.594 120.200 0.108 0.000 2.077 370 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 370 E C 1.180 177.807 176.600 0.045 0.000 0.989 370 E CA 1.422 57.855 56.400 0.055 0.000 0.800 370 E CB -0.047 29.629 29.700 -0.040 0.000 0.746 370 E HN 0.482 nan 8.360 nan 0.000 0.452 371 N N -1.060 117.676 118.700 0.060 0.000 2.449 371 N HA 0.048 4.787 4.740 -0.000 0.000 0.191 371 N C 0.460 176.032 175.510 0.104 0.000 1.161 371 N CA 0.301 53.387 53.050 0.059 0.000 0.863 371 N CB 0.687 39.212 38.487 0.064 0.000 0.980 371 N HN 0.283 nan 8.380 nan 0.000 0.458 372 G N 0.982 109.870 108.800 0.146 0.000 2.134 372 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.209 372 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.209 372 G C -0.367 174.697 174.900 0.274 0.000 0.993 372 G CA -0.391 44.781 45.100 0.119 0.000 0.669 372 G HN 0.290 nan 8.290 nan 0.000 0.519 373 L N 1.437 122.829 121.223 0.282 0.000 2.441 373 L HA 0.790 5.129 4.340 -0.000 0.000 0.270 373 L C 0.134 177.055 176.870 0.084 0.000 0.973 373 L CA -1.434 53.504 54.840 0.163 0.000 0.842 373 L CB 1.200 43.200 42.059 -0.098 0.000 1.239 373 L HN 0.338 nan 8.230 nan 0.000 0.406 374 I N 1.764 122.368 120.570 0.057 0.000 2.392 374 I HA 0.803 4.973 4.170 -0.000 0.000 0.295 374 I C -0.390 175.687 176.117 -0.067 0.000 0.985 374 I CA 0.032 61.297 61.300 -0.059 0.000 1.221 374 I CB 1.880 39.767 38.000 -0.188 0.000 1.366 374 I HN 0.695 nan 8.210 nan 0.000 0.467 375 T N 3.676 118.171 114.554 -0.097 0.000 2.661 375 T HA 0.579 4.929 4.350 -0.000 0.000 0.305 375 T C -1.423 173.233 174.700 -0.074 0.000 1.441 375 T CA -0.683 61.366 62.100 -0.085 0.000 0.999 375 T CB 1.787 70.602 68.868 -0.089 0.000 1.650 375 T HN 0.877 nan 8.240 nan 0.000 0.489 376 R N 0.362 120.846 120.500 -0.027 0.000 2.867 376 R HA 0.781 5.121 4.340 -0.000 0.000 0.268 376 R C -0.571 175.791 176.300 0.104 0.000 1.014 376 R CA -0.278 55.839 56.100 0.028 0.000 0.946 376 R CB 1.864 32.205 30.300 0.067 0.000 1.208 376 R HN 0.857 nan 8.270 nan 0.000 0.477 377 S N 0.064 115.856 115.700 0.153 0.000 2.669 377 S HA 0.710 5.180 4.470 -0.000 0.000 0.270 377 S C -0.693 174.005 174.600 0.163 0.000 1.225 377 S CA -0.679 57.630 58.200 0.182 0.000 0.991 377 S CB 1.603 64.941 63.200 0.229 0.000 0.987 377 S HN 0.261 nan 8.310 nan 0.000 0.552 378 V N 1.896 121.890 119.914 0.133 0.000 2.614 378 V HA 0.427 4.547 4.120 -0.000 0.000 0.281 378 V C -0.296 175.819 176.094 0.037 0.000 1.031 378 V CA -0.383 61.931 62.300 0.024 0.000 0.899 378 V CB 0.092 31.889 31.823 -0.045 0.000 1.037 378 V HN 1.172 nan 8.190 nan 0.000 0.456 379 H N 1.678 120.803 119.070 0.092 0.000 3.819 379 H HA -0.147 4.409 4.556 -0.000 0.000 0.150 379 H C 0.646 176.025 175.328 0.084 0.000 0.791 379 H CA 0.421 56.513 56.048 0.074 0.000 1.246 379 H CB -0.398 29.403 29.762 0.066 0.000 0.824 379 H HN 0.776 nan 8.280 nan 0.000 0.490 380 D N -0.529 120.004 120.400 0.222 0.000 2.945 380 D HA -0.179 4.461 4.640 -0.000 0.000 0.225 380 D C 1.086 177.492 176.300 0.177 0.000 1.158 380 D CA 1.913 56.021 54.000 0.180 0.000 0.805 380 D CB -0.882 39.997 40.800 0.132 0.000 1.098 380 D HN 0.865 nan 8.370 nan 0.000 0.426 381 K N -3.098 117.436 120.400 0.224 0.000 2.645 381 K HA 0.128 4.448 4.320 -0.000 0.000 0.203 381 K C 0.060 176.830 176.600 0.283 0.000 1.653 381 K CA -0.151 56.275 56.287 0.232 0.000 1.138 381 K CB 0.729 33.329 32.500 0.166 0.000 1.515 381 K HN -0.003 nan 8.250 nan 0.000 0.592 382 T N 1.818 116.525 114.554 0.256 0.000 2.807 382 T HA 0.508 4.858 4.350 -0.000 0.000 0.279 382 T C -0.954 173.877 174.700 0.217 0.000 0.993 382 T CA -0.626 61.598 62.100 0.207 0.000 0.970 382 T CB 2.378 71.340 68.868 0.156 0.000 0.950 382 T HN -0.021 nan 8.240 nan 0.000 0.441 383 V N 3.214 123.274 119.914 0.242 0.000 2.459 383 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 383 V C 0.266 176.452 176.094 0.153 0.000 1.029 383 V CA -0.999 61.447 62.300 0.242 0.000 0.874 383 V CB 1.604 33.672 31.823 0.407 0.000 0.985 383 V HN 0.685 nan 8.190 nan 0.000 0.438 384 R N 4.399 124.969 120.500 0.117 0.000 2.340 384 R HA 0.472 4.811 4.340 -0.000 0.000 0.300 384 R C -0.941 175.414 176.300 0.092 0.000 1.069 384 R CA 0.053 56.206 56.100 0.089 0.000 0.984 384 R CB 0.333 30.682 30.300 0.081 0.000 1.003 384 R HN 0.702 nan 8.270 nan 0.000 0.459 385 L N 5.485 126.776 121.223 0.113 0.000 2.408 385 L HA 0.353 4.692 4.340 -0.000 0.000 0.257 385 L C -0.576 176.288 176.870 -0.011 0.000 1.053 385 L CA -0.498 54.467 54.840 0.207 0.000 0.922 385 L CB 1.373 43.621 42.059 0.316 0.000 1.261 385 L HN 0.828 nan 8.230 nan 0.000 0.458 386 T N -0.808 113.641 114.554 -0.175 0.000 3.209 386 T HA 0.420 4.770 4.350 -0.000 0.000 0.366 386 T C -2.785 171.625 174.700 -0.483 0.000 1.293 386 T CA -1.890 60.036 62.100 -0.290 0.000 1.417 386 T CB 1.258 70.042 68.868 -0.140 0.000 1.013 386 T HN 0.037 nan 8.240 nan 0.000 0.572 387 P HA 0.427 nan 4.420 nan 0.000 0.276 387 P C -2.719 174.310 177.300 -0.452 0.000 1.252 387 P CA -1.806 60.785 63.100 -0.849 0.000 0.802 387 P CB -0.377 30.590 31.700 -1.222 0.000 1.035 388 P HA 0.113 nan 4.420 nan 0.000 0.269 388 P C 0.671 177.843 177.300 -0.212 0.000 1.215 388 P CA 0.220 63.183 63.100 -0.229 0.000 0.780 388 P CB 0.217 31.812 31.700 -0.175 0.000 0.898 389 L N 1.424 122.554 121.223 -0.155 0.000 2.610 389 L HA -0.048 4.292 4.340 -0.000 0.000 0.232 389 L C 1.529 178.339 176.870 -0.099 0.000 1.149 389 L CA 0.751 55.512 54.840 -0.131 0.000 0.872 389 L CB -0.699 41.303 42.059 -0.096 0.000 0.992 389 L HN 0.516 nan 8.230 nan 0.000 0.447 390 C N -2.280 116.969 119.300 -0.084 0.000 2.693 390 C HA 0.335 4.795 4.460 -0.000 0.000 0.286 390 C C 1.149 176.102 174.990 -0.063 0.000 1.277 390 C CA -1.289 57.701 59.018 -0.047 0.000 1.705 390 C CB -1.608 26.130 27.740 -0.004 0.000 1.879 390 C HN 0.290 nan 8.230 nan 0.000 0.607 391 I N 3.427 123.930 120.570 -0.112 0.000 2.754 391 I HA 0.220 4.390 4.170 -0.000 0.000 0.285 391 I C 1.060 177.131 176.117 -0.077 0.000 1.166 391 I CA 0.774 62.003 61.300 -0.119 0.000 1.417 391 I CB 1.302 39.175 38.000 -0.211 0.000 1.382 391 I HN 0.573 nan 8.210 nan 0.000 0.588 392 T N 2.901 117.433 114.554 -0.037 0.000 2.927 392 T HA 0.240 4.590 4.350 -0.000 0.000 0.281 392 T C 0.891 175.586 174.700 -0.008 0.000 0.998 392 T CA -0.725 61.371 62.100 -0.007 0.000 1.019 392 T CB 1.580 70.466 68.868 0.030 0.000 1.061 392 T HN 0.735 nan 8.240 nan 0.000 0.518 393 K N 0.343 120.749 120.400 0.011 0.000 2.063 393 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 393 K C 1.822 178.448 176.600 0.043 0.000 1.048 393 K CA 1.856 58.159 56.287 0.027 0.000 0.928 393 K CB -0.195 32.326 32.500 0.035 0.000 0.713 393 K HN 0.703 nan 8.250 nan 0.000 0.442 394 E N 0.794 121.024 120.200 0.051 0.000 2.031 394 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 394 E C 2.170 178.817 176.600 0.078 0.000 0.994 394 E CA 1.561 58.003 56.400 0.069 0.000 0.800 394 E CB -0.128 29.619 29.700 0.079 0.000 0.752 394 E HN 0.355 nan 8.360 nan 0.000 0.447 395 Q N 0.164 120.012 119.800 0.079 0.000 2.077 395 Q HA -0.178 4.161 4.340 -0.000 0.000 0.206 395 Q C 2.311 178.262 176.000 -0.082 0.000 0.989 395 Q CA 1.312 57.155 55.803 0.066 0.000 0.853 395 Q CB -0.280 28.512 28.738 0.090 0.000 0.907 395 Q HN 0.282 nan 8.270 nan 0.000 0.418 396 L N 0.667 121.852 121.223 -0.063 0.000 2.042 396 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 396 L C 1.890 178.834 176.870 0.123 0.000 1.076 396 L CA 1.072 55.891 54.840 -0.035 0.000 0.749 396 L CB -0.435 41.596 42.059 -0.045 0.000 0.893 396 L HN 0.274 nan 8.230 nan 0.000 0.432 397 D N -0.347 120.116 120.400 0.104 0.000 2.097 397 D HA -0.241 4.399 4.640 -0.000 0.000 0.195 397 D C 1.990 178.337 176.300 0.079 0.000 0.989 397 D CA 1.300 55.364 54.000 0.107 0.000 0.827 397 D CB -0.098 40.753 40.800 0.084 0.000 0.966 397 D HN 0.377 nan 8.370 nan 0.000 0.456 398 E N -0.010 120.228 120.200 0.063 0.000 2.130 398 E HA -0.189 4.160 4.350 -0.000 0.000 0.196 398 E C 1.905 178.515 176.600 0.016 0.000 0.998 398 E CA 1.150 57.595 56.400 0.074 0.000 0.806 398 E CB 0.017 29.813 29.700 0.161 0.000 0.738 398 E HN 0.211 nan 8.360 nan 0.000 0.459 399 C N 0.154 119.391 119.300 -0.105 0.000 2.457 399 C HA -0.046 4.414 4.460 -0.000 0.000 0.278 399 C C 2.732 177.715 174.990 -0.011 0.000 1.309 399 C CA 1.156 60.056 59.018 -0.198 0.000 1.735 399 C CB -1.013 26.494 27.740 -0.389 0.000 1.992 399 C HN 0.558 nan 8.230 nan 0.000 0.493 400 T N 1.062 115.687 114.554 0.119 0.000 2.737 400 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 400 T C 1.540 176.276 174.700 0.060 0.000 1.040 400 T CA 1.614 63.770 62.100 0.094 0.000 1.142 400 T CB -0.321 68.586 68.868 0.065 0.000 0.861 400 T HN 0.672 nan 8.240 nan 0.000 0.456 401 E N 0.706 120.942 120.200 0.060 0.000 2.038 401 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 401 E C 2.277 178.924 176.600 0.078 0.000 1.000 401 E CA 1.160 57.597 56.400 0.062 0.000 0.803 401 E CB -0.342 29.395 29.700 0.062 0.000 0.750 401 E HN 0.467 nan 8.360 nan 0.000 0.448 402 I N 1.009 121.628 120.570 0.082 0.000 2.151 402 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 402 I C 2.482 178.722 176.117 0.205 0.000 1.080 402 I CA 1.251 62.623 61.300 0.120 0.000 1.339 402 I CB -0.449 37.613 38.000 0.102 0.000 1.039 402 I HN 0.136 nan 8.210 nan 0.000 0.409 403 I N 0.194 120.887 120.570 0.204 0.000 2.202 403 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 403 I C 2.534 178.803 176.117 0.252 0.000 1.091 403 I CA 1.207 62.723 61.300 0.360 0.000 1.368 403 I CB -0.297 37.831 38.000 0.214 0.000 1.058 403 I HN 0.004 nan 8.210 nan 0.000 0.410 404 V N 1.109 121.110 119.914 0.145 0.000 2.343 404 V HA -0.325 3.794 4.120 -0.000 0.000 0.247 404 V C 2.491 178.650 176.094 0.108 0.000 1.051 404 V CA 2.145 64.511 62.300 0.110 0.000 1.036 404 V CB -0.845 31.018 31.823 0.067 0.000 0.654 404 V HN 0.455 nan 8.190 nan 0.000 0.451 405 K N 0.090 120.548 120.400 0.097 0.000 2.026 405 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 405 K C 2.172 178.817 176.600 0.075 0.000 1.048 405 K CA 2.045 58.376 56.287 0.074 0.000 0.929 405 K CB -0.381 32.151 32.500 0.053 0.000 0.713 405 K HN 0.496 nan 8.250 nan 0.000 0.439 406 T N 0.930 115.523 114.554 0.065 0.000 2.684 406 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 406 T C 1.905 176.700 174.700 0.158 0.000 1.036 406 T CA 1.664 63.758 62.100 -0.011 0.000 1.148 406 T CB -0.245 68.422 68.868 -0.336 0.000 0.863 406 T HN 0.050 nan 8.240 nan 0.000 0.436 407 V N 1.540 121.555 119.914 0.167 0.000 2.343 407 V HA -0.169 3.950 4.120 -0.000 0.000 0.247 407 V C 2.465 178.701 176.094 0.236 0.000 1.051 407 V CA 1.635 64.086 62.300 0.252 0.000 1.036 407 V CB -0.606 31.364 31.823 0.245 0.000 0.654 407 V HN 0.424 nan 8.190 nan 0.000 0.451 408 K N -0.324 120.171 120.400 0.158 0.000 2.057 408 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 408 K C 2.092 178.731 176.600 0.065 0.000 1.049 408 K CA 1.718 58.066 56.287 0.101 0.000 0.931 408 K CB -0.314 32.230 32.500 0.074 0.000 0.714 408 K HN 0.396 nan 8.250 nan 0.000 0.440 409 F N 0.441 120.325 119.950 -0.109 0.000 2.192 409 F HA -0.205 4.322 4.527 -0.000 0.000 0.301 409 F C 1.227 176.780 175.800 -0.413 0.000 1.079 409 F CA 1.538 59.354 58.000 -0.306 0.000 1.303 409 F CB -0.078 38.632 39.000 -0.484 0.000 1.024 409 F HN -0.002 nan 8.300 nan 0.000 0.494 410 F N -0.416 119.496 119.950 -0.064 0.000 2.619 410 F HA -0.002 4.525 4.527 -0.000 0.000 0.293 410 F C 2.216 177.943 175.800 -0.122 0.000 1.119 410 F CA 0.463 58.374 58.000 -0.148 0.000 1.445 410 F CB -0.595 38.355 39.000 -0.083 0.000 1.119 410 F HN -0.127 nan 8.300 nan 0.000 0.573 411 D N 0.808 121.253 120.400 0.076 0.000 2.077 411 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 411 D C 1.695 177.969 176.300 -0.043 0.000 0.989 411 D CA 1.652 55.673 54.000 0.035 0.000 0.831 411 D CB -0.372 40.459 40.800 0.051 0.000 0.979 411 D HN 0.121 nan 8.370 nan 0.000 0.449 412 D N 0.750 121.096 120.400 -0.090 0.000 2.126 412 D HA -0.167 4.473 4.640 -0.000 0.000 0.190 412 D C 1.465 177.669 176.300 -0.160 0.000 1.001 412 D CA 0.999 54.928 54.000 -0.119 0.000 0.841 412 D CB -0.746 39.969 40.800 -0.140 0.000 0.949 412 D HN 0.124 nan 8.370 nan 0.000 0.446 413 N N -0.007 118.528 118.700 -0.276 0.000 2.626 413 N HA 0.046 4.786 4.740 -0.000 0.000 0.193 413 N C 0.498 175.921 175.510 -0.145 0.000 1.213 413 N CA 0.082 52.964 53.050 -0.280 0.000 0.914 413 N CB -0.084 38.096 38.487 -0.513 0.000 0.994 413 N HN 0.334 nan 8.380 nan 0.000 0.447 414 L N 0.000 121.171 121.223 -0.086 0.000 2.949 414 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 414 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 414 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 414 L HN 0.000 nan 8.230 nan 0.000 0.502