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 1ogu_1_C DATA FIRST_RESID -2 DATA SEQUENCE PGSMENFQKV EKIGEGTYGV VYKARNKLTG EVVALKKIRL DTETEGVPST DATA SEQUENCE AIREISLLKE LNHPNIVKLL DVIHTENKLY LVFEFLHQDL KKFMDASALT DATA SEQUENCE GIPLPLIKSY LFQLLQGLAF CHSHRVLHRD LKPQNLLINT EGAIKLADFG DATA SEQUENCE LARAFGVPVR TYXHEVVTLW YRAPEILLGC KYYSTAVDIW SLGCIFAEMV DATA SEQUENCE TRRALFPGDS EIDQLFRIFR TLGTXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE FSKVVPPLDE DGRSLLSQML HYDPNKRISA KAALAHPFFQ DVTKPVPHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.322 177.300 0.037 0.000 1.155 -2 P CA 0.000 63.119 63.100 0.032 0.000 0.800 -2 P CB 0.000 31.716 31.700 0.027 0.000 0.726 -1 G N 0.671 109.510 108.800 0.065 0.000 2.664 -1 G HA2 0.473 4.433 3.960 0.000 0.000 0.242 -1 G HA3 0.473 4.433 3.960 0.000 0.000 0.242 -1 G C -0.325 174.623 174.900 0.081 0.000 1.225 -1 G CA 0.498 45.665 45.100 0.111 0.000 0.849 -1 G HN 0.205 nan 8.290 nan 0.000 0.581 0 S N -0.049 115.703 115.700 0.086 0.000 2.533 0 S HA 0.256 4.726 4.470 0.000 0.000 0.271 0 S C 0.789 175.418 174.600 0.049 0.000 1.143 0 S CA -0.690 57.530 58.200 0.033 0.000 0.891 0 S CB 1.839 65.032 63.200 -0.011 0.000 1.105 0 S HN 0.401 nan 8.310 nan 0.000 0.468 1 M N 1.964 121.550 119.600 -0.022 0.000 2.229 1 M HA -0.041 4.439 4.480 0.000 0.000 0.264 1 M C 2.110 178.392 176.300 -0.029 0.000 1.063 1 M CA 1.217 56.478 55.300 -0.064 0.000 1.114 1 M CB -1.336 31.123 32.600 -0.235 0.000 1.387 1 M HN 0.955 nan 8.290 nan 0.000 0.420 2 E N 0.363 120.536 120.200 -0.046 0.000 2.136 2 E HA -0.279 4.071 4.350 0.000 0.000 0.202 2 E C 1.234 177.777 176.600 -0.094 0.000 1.019 2 E CA 1.717 58.082 56.400 -0.060 0.000 0.819 2 E CB -0.099 29.568 29.700 -0.056 0.000 0.739 2 E HN 0.476 nan 8.360 nan 0.000 0.458 3 N N -0.582 118.022 118.700 -0.160 0.000 2.463 3 N HA 0.011 4.751 4.740 0.000 0.000 0.181 3 N C -0.556 174.689 175.510 -0.441 0.000 1.078 3 N CA 0.446 53.308 53.050 -0.315 0.000 0.902 3 N CB 0.089 38.312 38.487 -0.440 0.000 0.970 3 N HN 0.068 nan 8.380 nan 0.000 0.451 4 F N 0.975 120.859 119.950 -0.109 0.000 2.410 4 F HA 0.290 4.817 4.527 -0.000 0.000 0.349 4 F C 0.717 176.452 175.800 -0.107 0.000 1.117 4 F CA -0.982 56.952 58.000 -0.110 0.000 1.104 4 F CB 1.218 40.135 39.000 -0.139 0.000 1.122 4 F HN -0.227 nan 8.300 nan 0.000 0.483 5 Q N 3.864 123.706 119.800 0.070 0.000 2.314 5 Q HA 0.326 4.666 4.340 0.000 0.000 0.259 5 Q C -1.073 174.940 176.000 0.022 0.000 0.951 5 Q CA -0.545 55.269 55.803 0.017 0.000 0.909 5 Q CB 0.951 29.683 28.738 -0.009 0.000 1.236 5 Q HN 0.484 nan 8.270 nan 0.000 0.444 6 K N 2.530 122.922 120.400 -0.013 0.000 2.249 6 K HA 0.248 4.568 4.320 0.000 0.000 0.280 6 K C -0.053 176.552 176.600 0.008 0.000 1.033 6 K CA -0.295 55.978 56.287 -0.022 0.000 0.946 6 K CB 1.288 33.714 32.500 -0.124 0.000 1.005 6 K HN 0.523 nan 8.250 nan 0.000 0.469 7 V N 1.752 121.686 119.914 0.033 0.000 2.911 7 V HA 0.031 4.151 4.120 0.000 0.000 0.237 7 V C -0.034 176.091 176.094 0.052 0.000 1.156 7 V CA 0.653 62.966 62.300 0.021 0.000 1.180 7 V CB 0.069 31.879 31.823 -0.021 0.000 0.932 7 V HN 0.952 nan 8.190 nan 0.000 0.483 8 E N -0.278 119.981 120.200 0.098 0.000 2.388 8 E HA 0.248 4.598 4.350 0.000 0.000 0.282 8 E C -1.249 175.445 176.600 0.156 0.000 1.026 8 E CA -0.807 55.660 56.400 0.111 0.000 0.820 8 E CB 1.594 31.328 29.700 0.056 0.000 1.226 8 E HN -0.017 nan 8.360 nan 0.000 0.432 9 K N 2.814 123.271 120.400 0.095 0.000 2.350 9 K HA 0.208 4.528 4.320 0.000 0.000 0.279 9 K C 0.187 176.719 176.600 -0.114 0.000 1.027 9 K CA -0.009 56.204 56.287 -0.122 0.000 0.969 9 K CB 0.717 33.124 32.500 -0.154 0.000 0.954 9 K HN 0.664 nan 8.250 nan 0.000 0.474 10 I N 1.510 121.970 120.570 -0.184 0.000 3.339 10 I HA 0.126 4.296 4.170 0.000 0.000 0.285 10 I C 0.885 176.931 176.117 -0.119 0.000 1.201 10 I CA 0.430 61.678 61.300 -0.088 0.000 1.434 10 I CB 0.690 38.675 38.000 -0.023 0.000 1.152 10 I HN 0.877 nan 8.210 nan 0.000 0.443 11 G N 0.829 109.520 108.800 -0.183 0.000 2.352 11 G HA2 0.142 4.102 3.960 0.000 0.000 0.302 11 G HA3 0.142 4.102 3.960 0.000 0.000 0.302 11 G C -1.628 173.166 174.900 -0.176 0.000 1.370 11 G CA -0.817 44.192 45.100 -0.153 0.000 0.918 11 G HN 0.058 nan 8.290 nan 0.000 0.610 12 E N -0.208 119.910 120.200 -0.137 0.000 2.218 12 E HA 0.571 4.921 4.350 0.000 0.000 0.263 12 E C 0.522 177.056 176.600 -0.109 0.000 0.879 12 E CA -0.562 55.761 56.400 -0.129 0.000 0.762 12 E CB 2.255 31.895 29.700 -0.099 0.000 1.166 12 E HN 0.753 nan 8.360 nan 0.000 0.415 13 G N 0.658 109.381 108.800 -0.128 0.000 2.849 13 G HA2 0.081 4.041 3.960 0.000 0.000 0.174 13 G HA3 0.081 4.041 3.960 0.000 0.000 0.174 13 G C 1.097 175.966 174.900 -0.051 0.000 1.370 13 G CA 0.216 45.253 45.100 -0.105 0.000 1.040 13 G HN 0.510 nan 8.290 nan 0.000 0.582 14 T N -2.577 111.975 114.554 -0.003 0.000 2.881 14 T HA 0.038 4.388 4.350 0.000 0.000 0.270 14 T C 0.484 175.305 174.700 0.201 0.000 1.068 14 T CA 1.684 63.838 62.100 0.090 0.000 1.131 14 T CB -0.561 68.386 68.868 0.133 0.000 0.871 14 T HN 1.059 nan 8.240 nan 0.000 0.479 15 Y N -2.032 118.260 120.300 -0.014 0.000 2.641 15 Y HA 0.576 5.126 4.550 0.000 0.000 0.333 15 Y C 0.244 176.142 175.900 -0.003 0.000 1.174 15 Y CA -1.485 56.611 58.100 -0.007 0.000 1.057 15 Y CB 0.896 39.356 38.460 0.001 0.000 1.322 15 Y HN 0.502 nan 8.280 nan 0.000 0.457 16 G N 0.304 109.072 108.800 -0.054 0.000 2.698 16 G HA2 0.156 4.116 3.960 0.000 0.000 0.233 16 G HA3 0.156 4.116 3.960 0.000 0.000 0.233 16 G C -1.536 173.289 174.900 -0.125 0.000 1.352 16 G CA -0.242 44.786 45.100 -0.120 0.000 0.879 16 G HN 1.538 nan 8.290 nan 0.000 0.567 17 V N -1.395 118.462 119.914 -0.095 0.000 2.709 17 V HA 0.703 4.823 4.120 0.000 0.000 0.308 17 V C 0.231 176.244 176.094 -0.135 0.000 1.062 17 V CA -0.888 61.325 62.300 -0.145 0.000 0.901 17 V CB 1.753 33.496 31.823 -0.134 0.000 1.003 17 V HN 1.094 nan 8.190 nan 0.000 0.425 18 V N 3.926 123.693 119.914 -0.244 0.000 2.459 18 V HA 0.578 4.698 4.120 0.000 0.000 0.295 18 V C -1.044 174.903 176.094 -0.244 0.000 1.029 18 V CA -0.503 61.727 62.300 -0.116 0.000 0.874 18 V CB 1.509 33.269 31.823 -0.104 0.000 0.985 18 V HN 0.785 nan 8.190 nan 0.000 0.438 19 Y N 2.194 122.519 120.300 0.042 0.000 2.549 19 Y HA 0.511 5.061 4.550 0.000 0.000 0.339 19 Y C 0.275 176.204 175.900 0.049 0.000 1.053 19 Y CA -0.948 57.176 58.100 0.040 0.000 1.105 19 Y CB 1.686 40.166 38.460 0.034 0.000 1.258 19 Y HN 0.437 nan 8.280 nan 0.000 0.478 20 K N 1.591 122.108 120.400 0.195 0.000 2.205 20 K HA 0.796 5.116 4.320 0.000 0.000 0.279 20 K C -1.088 175.529 176.600 0.029 0.000 1.027 20 K CA -0.188 56.125 56.287 0.045 0.000 0.932 20 K CB 0.562 33.023 32.500 -0.065 0.000 1.032 20 K HN 0.831 nan 8.250 nan 0.000 0.466 21 A N 3.665 126.471 122.820 -0.024 0.000 2.593 21 A HA 0.690 5.010 4.320 0.000 0.000 0.290 21 A C -1.601 176.007 177.584 0.040 0.000 1.126 21 A CA -1.066 50.986 52.037 0.026 0.000 0.695 21 A CB 1.354 20.387 19.000 0.056 0.000 1.290 21 A HN 0.903 nan 8.150 nan 0.000 0.414 22 R N 0.931 121.490 120.500 0.097 0.000 2.651 22 R HA 0.495 4.835 4.340 0.000 0.000 0.278 22 R C -1.206 175.133 176.300 0.066 0.000 1.010 22 R CA -0.836 55.315 56.100 0.085 0.000 0.896 22 R CB 1.269 31.563 30.300 -0.010 0.000 1.211 22 R HN 0.541 nan 8.270 nan 0.000 0.456 23 N N 2.365 121.062 118.700 -0.005 0.000 2.438 23 N HA -0.007 4.733 4.740 0.000 0.000 0.267 23 N C 0.030 175.433 175.510 -0.178 0.000 1.222 23 N CA 0.233 53.124 53.050 -0.266 0.000 0.930 23 N CB 1.015 39.370 38.487 -0.219 0.000 1.083 23 N HN 0.662 nan 8.380 nan 0.000 0.476 24 K N 3.314 123.590 120.400 -0.207 0.000 2.103 24 K HA -0.029 4.291 4.320 0.000 0.000 0.204 24 K C 1.677 178.206 176.600 -0.119 0.000 1.052 24 K CA 0.886 57.094 56.287 -0.131 0.000 0.945 24 K CB 0.231 32.657 32.500 -0.123 0.000 0.722 24 K HN 0.486 nan 8.250 nan 0.000 0.443 25 L N 0.781 121.914 121.223 -0.151 0.000 2.109 25 L HA -0.113 4.227 4.340 0.000 0.000 0.207 25 L C 2.520 179.337 176.870 -0.088 0.000 1.086 25 L CA 1.489 56.261 54.840 -0.114 0.000 0.760 25 L CB -0.449 41.535 42.059 -0.126 0.000 0.910 25 L HN 0.357 nan 8.230 nan 0.000 0.437 26 T N -5.355 109.143 114.554 -0.094 0.000 2.990 26 T HA 0.271 4.621 4.350 0.000 0.000 0.249 26 T C 1.503 176.179 174.700 -0.040 0.000 1.039 26 T CA 0.521 62.586 62.100 -0.059 0.000 1.036 26 T CB 0.904 69.741 68.868 -0.052 0.000 0.994 26 T HN 0.383 nan 8.240 nan 0.000 0.489 27 G N 1.513 110.284 108.800 -0.047 0.000 2.199 27 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 27 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 27 G C -0.098 174.797 174.900 -0.009 0.000 0.982 27 G CA 0.254 45.337 45.100 -0.028 0.000 0.632 27 G HN 0.847 nan 8.290 nan 0.000 0.529 28 E N 0.787 120.989 120.200 0.004 0.000 2.417 28 E HA 0.345 4.695 4.350 0.000 0.000 0.261 28 E C 0.554 177.185 176.600 0.051 0.000 1.000 28 E CA -0.285 56.139 56.400 0.041 0.000 0.919 28 E CB 0.524 30.263 29.700 0.066 0.000 0.955 28 E HN 0.197 nan 8.360 nan 0.000 0.455 29 V N 5.977 125.912 119.914 0.035 0.000 2.530 29 V HA 0.188 4.308 4.120 0.000 0.000 0.282 29 V C 0.425 176.560 176.094 0.068 0.000 1.048 29 V CA -0.214 62.069 62.300 -0.029 0.000 0.997 29 V CB 0.681 32.400 31.823 -0.174 0.000 0.987 29 V HN 0.539 nan 8.190 nan 0.000 0.477 30 V N 2.009 121.964 119.914 0.067 0.000 3.126 30 V HA 1.037 5.157 4.120 0.000 0.000 0.314 30 V C -0.106 176.110 176.094 0.203 0.000 1.138 30 V CA -1.047 61.360 62.300 0.179 0.000 1.034 30 V CB 1.958 33.864 31.823 0.138 0.000 1.075 30 V HN 0.996 nan 8.190 nan 0.000 0.442 31 A N 1.947 124.951 122.820 0.306 0.000 2.317 31 A HA 0.880 5.200 4.320 0.000 0.000 0.327 31 A C -0.713 177.011 177.584 0.233 0.000 1.178 31 A CA -0.685 51.529 52.037 0.295 0.000 0.817 31 A CB 0.704 19.886 19.000 0.304 0.000 1.189 31 A HN 0.937 nan 8.150 nan 0.000 0.489 32 L N 1.957 123.288 121.223 0.180 0.000 2.313 32 L HA 0.489 4.829 4.340 0.000 0.000 0.283 32 L C 0.140 177.167 176.870 0.261 0.000 1.013 32 L CA -0.547 54.384 54.840 0.152 0.000 0.816 32 L CB 1.735 43.824 42.059 0.051 0.000 1.236 32 L HN 0.757 nan 8.230 nan 0.000 0.419 33 K N 4.023 124.574 120.400 0.253 0.000 2.234 33 K HA 0.262 4.582 4.320 0.000 0.000 0.277 33 K C -0.587 176.072 176.600 0.098 0.000 1.038 33 K CA -0.594 55.794 56.287 0.167 0.000 0.888 33 K CB 0.907 33.522 32.500 0.192 0.000 1.091 33 K HN 0.324 nan 8.250 nan 0.000 0.467 34 K N 5.787 126.234 120.400 0.078 0.000 2.211 34 K HA 0.309 4.629 4.320 0.000 0.000 0.275 34 K C -1.120 175.405 176.600 -0.125 0.000 1.024 34 K CA -0.550 55.660 56.287 -0.128 0.000 0.887 34 K CB 0.681 33.191 32.500 0.016 0.000 1.084 34 K HN 0.620 nan 8.250 nan 0.000 0.463 35 I N 4.797 125.256 120.570 -0.186 0.000 2.439 35 I HA 0.321 4.492 4.170 0.000 0.000 0.285 35 I C 0.067 176.142 176.117 -0.071 0.000 1.021 35 I CA -0.698 60.583 61.300 -0.032 0.000 1.091 35 I CB 1.732 39.784 38.000 0.086 0.000 1.242 35 I HN 0.392 nan 8.210 nan 0.000 0.439 36 R N 6.016 126.501 120.500 -0.025 0.000 2.489 36 R HA 0.393 4.733 4.340 0.000 0.000 0.287 36 R C -0.849 175.449 176.300 -0.003 0.000 1.053 36 R CA -0.276 55.810 56.100 -0.023 0.000 1.036 36 R CB 0.496 30.796 30.300 -0.000 0.000 0.966 36 R HN 0.505 nan 8.270 nan 0.000 0.432 37 L N 3.482 124.700 121.223 -0.008 0.000 2.265 37 L HA 0.144 4.484 4.340 0.000 0.000 0.288 37 L C -0.046 176.828 176.870 0.007 0.000 1.058 37 L CA -0.427 54.416 54.840 0.005 0.000 0.809 37 L CB 1.207 43.273 42.059 0.011 0.000 1.179 37 L HN 0.473 nan 8.230 nan 0.000 0.429 38 D N 3.009 123.413 120.400 0.008 0.000 2.600 38 D HA 0.059 4.699 4.640 0.000 0.000 0.226 38 D C 0.523 176.828 176.300 0.007 0.000 1.119 38 D CA 0.126 54.130 54.000 0.007 0.000 1.051 38 D CB 0.181 40.984 40.800 0.006 0.000 1.106 38 D HN 0.461 nan 8.370 nan 0.000 0.491 39 T N 0.479 115.039 114.554 0.009 0.000 2.855 39 T HA -0.036 4.314 4.350 0.000 0.000 0.322 39 T C 1.194 175.898 174.700 0.007 0.000 1.088 39 T CA -0.073 62.032 62.100 0.009 0.000 1.104 39 T CB 0.682 69.556 68.868 0.011 0.000 0.996 39 T HN 0.331 nan 8.240 nan 0.000 0.549 40 E N -1.405 118.799 120.200 0.007 0.000 3.649 40 E HA -0.245 4.105 4.350 0.000 0.000 0.305 40 E C 0.873 177.476 176.600 0.005 0.000 0.760 40 E CA 2.048 58.451 56.400 0.006 0.000 1.038 40 E CB -1.993 27.711 29.700 0.006 0.000 1.531 40 E HN 0.782 nan 8.360 nan 0.000 0.459 41 T N -1.541 113.016 114.554 0.005 0.000 2.312 41 T HA 0.243 4.593 4.350 0.000 0.000 0.175 41 T C 0.870 175.572 174.700 0.002 0.000 0.727 41 T CA -0.232 61.870 62.100 0.004 0.000 1.333 41 T CB 0.100 68.971 68.868 0.005 0.000 2.928 41 T HN -0.095 nan 8.240 nan 0.000 0.403 42 E N 0.716 120.917 120.200 0.001 0.000 2.526 42 E HA 0.393 4.743 4.350 0.000 0.000 0.208 42 E C 1.080 177.678 176.600 -0.003 0.000 0.997 42 E CA 0.506 56.905 56.400 -0.002 0.000 0.961 42 E CB 0.566 30.264 29.700 -0.003 0.000 1.030 42 E HN 0.791 nan 8.360 nan 0.000 0.483 43 G N 0.814 109.614 108.800 -0.000 0.000 2.488 43 G HA2 -0.296 3.664 3.960 0.000 0.000 0.237 43 G HA3 -0.296 3.664 3.960 0.000 0.000 0.237 43 G C -0.163 174.736 174.900 -0.001 0.000 1.209 43 G CA -0.247 44.854 45.100 0.001 0.000 0.929 43 G HN 0.061 nan 8.290 nan 0.000 0.578 44 V N 3.894 123.808 119.914 -0.001 0.000 2.508 44 V HA 0.434 4.554 4.120 0.000 0.000 0.281 44 V C -1.188 174.887 176.094 -0.032 0.000 1.041 44 V CA -0.446 61.850 62.300 -0.006 0.000 1.016 44 V CB 0.909 32.736 31.823 0.007 0.000 0.984 44 V HN 0.690 nan 8.190 nan 0.000 0.478 45 P HA 0.089 nan 4.420 nan 0.000 0.268 45 P C 0.923 178.137 177.300 -0.144 0.000 1.205 45 P CA -0.048 62.989 63.100 -0.105 0.000 0.771 45 P CB 0.750 32.364 31.700 -0.144 0.000 0.858 46 S N 0.981 116.610 115.700 -0.118 0.000 2.442 46 S HA -0.164 4.306 4.470 0.000 0.000 0.236 46 S C 1.603 176.105 174.600 -0.162 0.000 1.007 46 S CA 1.633 59.771 58.200 -0.104 0.000 0.965 46 S CB -1.564 61.598 63.200 -0.064 0.000 0.773 46 S HN 0.636 nan 8.310 nan 0.000 0.504 47 T N -0.216 114.170 114.554 -0.281 0.000 2.857 47 T HA 0.240 4.590 4.350 0.000 0.000 0.266 47 T C 2.011 176.369 174.700 -0.571 0.000 1.048 47 T CA 0.867 62.717 62.100 -0.417 0.000 1.139 47 T CB -0.808 67.742 68.868 -0.530 0.000 0.874 47 T HN 0.526 nan 8.240 nan 0.000 0.455 48 A N 1.662 124.078 122.820 -0.673 0.000 1.873 48 A HA 0.138 4.458 4.320 0.000 0.000 0.215 48 A C 2.401 179.940 177.584 -0.076 0.000 1.186 48 A CA 1.269 53.122 52.037 -0.307 0.000 0.616 48 A CB -0.929 17.982 19.000 -0.147 0.000 0.823 48 A HN 0.541 nan 8.150 nan 0.000 0.442 49 I N -0.769 119.751 120.570 -0.083 0.000 2.118 49 I HA -0.333 3.837 4.170 0.000 0.000 0.241 49 I C 2.883 178.992 176.117 -0.013 0.000 1.070 49 I CA 1.687 62.969 61.300 -0.029 0.000 1.327 49 I CB -0.321 37.659 38.000 -0.034 0.000 1.034 49 I HN 0.327 nan 8.210 nan 0.000 0.405 50 R N 0.154 120.637 120.500 -0.029 0.000 2.073 50 R HA -0.232 4.108 4.340 0.000 0.000 0.234 50 R C 2.274 178.605 176.300 0.052 0.000 1.134 50 R CA 1.882 57.985 56.100 0.005 0.000 0.952 50 R CB -0.421 29.874 30.300 -0.008 0.000 0.850 50 R HN 0.467 nan 8.270 nan 0.000 0.433 51 E N 0.966 121.215 120.200 0.080 0.000 2.047 51 E HA -0.180 4.170 4.350 0.000 0.000 0.191 51 E C 2.022 178.690 176.600 0.114 0.000 0.987 51 E CA 1.097 57.601 56.400 0.174 0.000 0.799 51 E CB -0.048 29.841 29.700 0.315 0.000 0.752 51 E HN 0.240 nan 8.360 nan 0.000 0.449 52 I N 1.391 122.016 120.570 0.091 0.000 2.127 52 I HA -0.320 3.850 4.170 0.000 0.000 0.241 52 I C 2.771 178.894 176.117 0.010 0.000 1.075 52 I CA 1.687 63.009 61.300 0.037 0.000 1.334 52 I CB -0.396 37.624 38.000 0.032 0.000 1.040 52 I HN 0.218 nan 8.210 nan 0.000 0.405 53 S N 0.966 116.677 115.700 0.018 0.000 2.387 53 S HA -0.045 4.425 4.470 0.000 0.000 0.226 53 S C 1.969 176.570 174.600 0.002 0.000 1.026 53 S CA 0.708 58.914 58.200 0.010 0.000 0.972 53 S CB -0.794 62.413 63.200 0.012 0.000 0.814 53 S HN 0.385 nan 8.310 nan 0.000 0.477 54 L N 0.150 121.377 121.223 0.006 0.000 2.023 54 L HA 0.035 4.375 4.340 0.000 0.000 0.205 54 L C 2.566 179.384 176.870 -0.086 0.000 1.073 54 L CA 0.688 55.525 54.840 -0.006 0.000 0.745 54 L CB -0.706 41.385 42.059 0.053 0.000 0.900 54 L HN 0.266 nan 8.230 nan 0.000 0.435 55 L N 0.250 121.387 121.223 -0.143 0.000 2.187 55 L HA -0.213 4.127 4.340 0.000 0.000 0.213 55 L C 2.502 179.294 176.870 -0.130 0.000 1.100 55 L CA 1.706 56.409 54.840 -0.228 0.000 0.765 55 L CB -0.690 41.270 42.059 -0.165 0.000 0.904 55 L HN 0.165 nan 8.230 nan 0.000 0.437 56 K N -0.817 119.539 120.400 -0.073 0.000 2.057 56 K HA -0.188 4.132 4.320 0.000 0.000 0.207 56 K C 1.962 178.543 176.600 -0.030 0.000 1.049 56 K CA 1.600 57.859 56.287 -0.047 0.000 0.931 56 K CB -0.125 32.361 32.500 -0.024 0.000 0.714 56 K HN 0.424 nan 8.250 nan 0.000 0.440 57 E N 0.720 120.909 120.200 -0.018 0.000 2.072 57 E HA -0.090 4.260 4.350 0.000 0.000 0.191 57 E C 0.185 176.794 176.600 0.016 0.000 0.985 57 E CA 0.519 56.928 56.400 0.014 0.000 0.801 57 E CB 0.029 29.751 29.700 0.037 0.000 0.750 57 E HN 0.182 nan 8.360 nan 0.000 0.452 58 L N 3.060 124.264 121.223 -0.032 0.000 2.448 58 L HA 0.098 4.438 4.340 0.000 0.000 0.278 58 L C -0.408 176.380 176.870 -0.137 0.000 1.201 58 L CA -0.286 54.536 54.840 -0.030 0.000 1.036 58 L CB -0.155 41.842 42.059 -0.102 0.000 1.325 58 L HN -0.011 nan 8.230 nan 0.000 0.441 59 N N 2.561 121.179 118.700 -0.137 0.000 2.546 59 N HA 0.297 5.037 4.740 0.000 0.000 0.238 59 N C -0.940 174.317 175.510 -0.422 0.000 0.984 59 N CA -0.420 52.507 53.050 -0.204 0.000 0.935 59 N CB 1.276 39.704 38.487 -0.097 0.000 1.122 59 N HN 0.508 nan 8.380 nan 0.000 0.510 60 H N 1.233 119.956 119.070 -0.577 0.000 2.996 60 H HA 0.313 4.869 4.556 0.000 0.000 0.368 60 H C -1.959 173.161 175.328 -0.346 0.000 1.185 60 H CA -1.318 54.333 56.048 -0.662 0.000 1.160 60 H CB 2.334 31.424 29.762 -1.120 0.000 1.820 60 H HN 0.155 nan 8.280 nan 0.000 0.547 61 P HA -0.037 nan 4.420 nan 0.000 0.230 61 P C -0.328 176.922 177.300 -0.083 0.000 1.158 61 P CA 0.999 63.936 63.100 -0.272 0.000 0.769 61 P CB 0.259 31.771 31.700 -0.314 0.000 0.807 62 N N -0.740 118.052 118.700 0.154 0.000 2.234 62 N HA 0.246 4.986 4.740 0.000 0.000 0.227 62 N C -0.051 175.484 175.510 0.042 0.000 1.151 62 N CA -0.149 52.965 53.050 0.106 0.000 0.865 62 N CB 0.445 38.998 38.487 0.110 0.000 1.066 62 N HN 0.122 nan 8.380 nan 0.000 0.515 63 I N 0.666 121.255 120.570 0.031 0.000 2.498 63 I HA 0.219 4.389 4.170 0.000 0.000 0.290 63 I C -0.056 176.062 176.117 0.002 0.000 1.032 63 I CA -1.142 60.172 61.300 0.023 0.000 1.073 63 I CB 2.284 40.259 38.000 -0.042 0.000 1.251 63 I HN -0.199 nan 8.210 nan 0.000 0.426 64 V N 6.976 126.915 119.914 0.042 0.000 2.720 64 V HA -0.039 4.081 4.120 0.000 0.000 0.307 64 V C 0.230 176.371 176.094 0.079 0.000 1.071 64 V CA 0.410 62.737 62.300 0.045 0.000 1.199 64 V CB 0.334 32.172 31.823 0.025 0.000 0.900 64 V HN 0.653 nan 8.190 nan 0.000 0.494 65 K N 6.524 126.982 120.400 0.097 0.000 2.248 65 K HA 0.374 4.694 4.320 0.000 0.000 0.281 65 K C -0.589 176.082 176.600 0.118 0.000 1.054 65 K CA -0.657 55.668 56.287 0.064 0.000 0.903 65 K CB 1.374 33.883 32.500 0.016 0.000 1.077 65 K HN 0.560 nan 8.250 nan 0.000 0.474 66 L N 5.283 126.512 121.223 0.011 0.000 2.369 66 L HA 0.066 4.406 4.340 0.000 0.000 0.279 66 L C 0.394 177.171 176.870 -0.154 0.000 1.108 66 L CA 0.472 55.188 54.840 -0.207 0.000 0.852 66 L CB 0.131 42.045 42.059 -0.243 0.000 1.169 66 L HN 0.722 nan 8.230 nan 0.000 0.452 67 L N 2.863 123.990 121.223 -0.160 0.000 2.202 67 L HA 0.294 4.634 4.340 0.000 0.000 0.205 67 L C 0.229 177.048 176.870 -0.084 0.000 1.083 67 L CA 0.402 55.195 54.840 -0.080 0.000 0.790 67 L CB -0.132 41.915 42.059 -0.021 0.000 0.942 67 L HN 0.629 nan 8.230 nan 0.000 0.452 68 D N -1.791 118.525 120.400 -0.140 0.000 2.623 68 D HA 0.386 5.026 4.640 0.000 0.000 0.241 68 D C -1.494 174.706 176.300 -0.167 0.000 1.241 68 D CA -0.236 53.702 54.000 -0.103 0.000 0.788 68 D CB 2.810 43.588 40.800 -0.036 0.000 1.413 68 D HN -0.343 nan 8.370 nan 0.000 0.429 69 V N 2.797 122.624 119.914 -0.144 0.000 2.443 69 V HA 0.483 4.603 4.120 0.000 0.000 0.293 69 V C -0.013 175.922 176.094 -0.265 0.000 1.021 69 V CA -0.600 61.561 62.300 -0.231 0.000 0.848 69 V CB 1.348 33.010 31.823 -0.268 0.000 0.998 69 V HN 0.429 nan 8.190 nan 0.000 0.424 70 I N 4.969 125.425 120.570 -0.189 0.000 2.307 70 I HA 0.362 4.532 4.170 0.000 0.000 0.289 70 I C -0.021 176.048 176.117 -0.080 0.000 1.021 70 I CA -0.246 61.008 61.300 -0.078 0.000 1.224 70 I CB 0.588 38.595 38.000 0.012 0.000 1.376 70 I HN 0.555 nan 8.210 nan 0.000 0.470 71 H N 5.626 124.745 119.070 0.083 0.000 2.741 71 H HA 0.308 4.864 4.556 0.000 0.000 0.282 71 H C -0.047 175.327 175.328 0.076 0.000 1.122 71 H CA -0.268 55.821 56.048 0.068 0.000 1.293 71 H CB 0.719 30.504 29.762 0.038 0.000 1.415 71 H HN 0.477 nan 8.280 nan 0.000 0.472 72 T N 1.296 115.960 114.554 0.183 0.000 2.862 72 T HA -0.006 4.344 4.350 0.000 0.000 0.276 72 T C 1.607 176.372 174.700 0.108 0.000 0.974 72 T CA -0.761 61.424 62.100 0.143 0.000 0.966 72 T CB 1.836 70.798 68.868 0.157 0.000 1.072 72 T HN 0.652 nan 8.240 nan 0.000 0.538 73 E N 0.227 120.474 120.200 0.078 0.000 2.153 73 E HA -0.165 4.185 4.350 0.000 0.000 0.194 73 E C 1.249 177.876 176.600 0.045 0.000 0.988 73 E CA 1.124 57.556 56.400 0.054 0.000 0.811 73 E CB 0.114 29.839 29.700 0.041 0.000 0.746 73 E HN 0.403 nan 8.360 nan 0.000 0.466 74 N N -0.607 118.120 118.700 0.046 0.000 2.445 74 N HA 0.083 4.823 4.740 0.000 0.000 0.204 74 N C -0.253 175.260 175.510 0.005 0.000 1.098 74 N CA 0.214 53.280 53.050 0.027 0.000 0.859 74 N CB 0.876 39.381 38.487 0.030 0.000 1.249 74 N HN -0.101 nan 8.380 nan 0.000 0.462 75 K N 0.406 120.805 120.400 -0.002 0.000 2.385 75 K HA 0.484 4.804 4.320 0.000 0.000 0.248 75 K C -1.585 174.940 176.600 -0.125 0.000 0.955 75 K CA -0.553 55.664 56.287 -0.117 0.000 0.816 75 K CB 2.514 34.898 32.500 -0.193 0.000 1.250 75 K HN -0.174 nan 8.250 nan 0.000 0.434 76 L N 2.891 123.975 121.223 -0.231 0.000 2.356 76 L HA 0.479 4.819 4.340 0.000 0.000 0.277 76 L C -1.843 174.869 176.870 -0.264 0.000 0.996 76 L CA -0.344 54.408 54.840 -0.147 0.000 0.822 76 L CB 0.969 42.995 42.059 -0.056 0.000 1.256 76 L HN 0.560 nan 8.230 nan 0.000 0.413 77 Y N 5.288 125.529 120.300 -0.099 0.000 2.328 77 Y HA 0.540 5.090 4.550 0.000 0.000 0.337 77 Y C -0.319 175.475 175.900 -0.177 0.000 0.966 77 Y CA -0.695 57.337 58.100 -0.113 0.000 1.136 77 Y CB 1.439 39.818 38.460 -0.135 0.000 1.170 77 Y HN 0.335 nan 8.280 nan 0.000 0.470 78 L N 4.824 126.032 121.223 -0.024 0.000 2.289 78 L HA 0.516 4.856 4.340 0.000 0.000 0.285 78 L C -0.638 176.059 176.870 -0.289 0.000 1.049 78 L CA -1.081 53.622 54.840 -0.228 0.000 0.804 78 L CB 1.028 42.915 42.059 -0.286 0.000 1.195 78 L HN 0.326 nan 8.230 nan 0.000 0.428 79 V N 3.814 123.496 119.914 -0.387 0.000 2.350 79 V HA 0.390 4.510 4.120 0.000 0.000 0.276 79 V C -0.304 175.586 176.094 -0.340 0.000 1.028 79 V CA -0.277 61.839 62.300 -0.306 0.000 0.860 79 V CB 0.961 32.622 31.823 -0.271 0.000 0.990 79 V HN 0.410 nan 8.190 nan 0.000 0.453 80 F N 2.518 122.457 119.950 -0.017 0.000 2.508 80 F HA 0.431 4.958 4.527 0.000 0.000 0.325 80 F C 0.793 176.624 175.800 0.053 0.000 1.090 80 F CA -0.912 57.096 58.000 0.013 0.000 0.945 80 F CB 1.668 40.679 39.000 0.019 0.000 1.156 80 F HN 0.654 nan 8.300 nan 0.000 0.463 81 E N 2.357 122.709 120.200 0.254 0.000 2.452 81 E HA -0.038 4.312 4.350 0.000 0.000 0.261 81 E C -1.073 175.665 176.600 0.229 0.000 0.987 81 E CA -0.277 56.242 56.400 0.199 0.000 0.926 81 E CB 0.619 30.393 29.700 0.123 0.000 0.934 81 E HN 0.469 nan 8.360 nan 0.000 0.452 82 F N 4.107 124.105 119.950 0.080 0.000 2.438 82 F HA 0.337 4.864 4.527 0.000 0.000 0.356 82 F C -1.085 174.739 175.800 0.040 0.000 1.099 82 F CA -0.536 57.499 58.000 0.058 0.000 1.185 82 F CB 0.439 39.478 39.000 0.065 0.000 1.115 82 F HN 0.430 nan 8.300 nan 0.000 0.526 83 L N 5.628 126.444 121.223 -0.678 0.000 2.322 83 L HA 0.294 4.634 4.340 0.000 0.000 0.269 83 L C 0.955 177.204 176.870 -1.035 0.000 1.012 83 L CA -0.621 53.844 54.840 -0.625 0.000 0.815 83 L CB 1.537 43.399 42.059 -0.329 0.000 1.295 83 L HN 0.729 nan 8.230 nan 0.000 0.438 84 H N 0.508 119.212 119.070 -0.610 0.000 2.363 84 H HA 0.006 4.562 4.556 0.000 0.000 0.301 84 H C 0.010 175.187 175.328 -0.253 0.000 1.074 84 H CA 1.674 57.495 56.048 -0.379 0.000 1.354 84 H CB 0.493 30.186 29.762 -0.114 0.000 1.397 84 H HN 0.623 nan 8.280 nan 0.000 0.516 85 Q N -0.470 119.158 119.800 -0.288 0.000 2.782 85 Q HA 0.230 4.570 4.340 0.000 0.000 0.308 85 Q C -1.602 174.296 176.000 -0.171 0.000 0.883 85 Q CA -0.765 54.890 55.803 -0.247 0.000 0.755 85 Q CB 1.442 30.059 28.738 -0.201 0.000 1.454 85 Q HN 0.326 nan 8.270 nan 0.000 0.452 86 D N -0.167 120.163 120.400 -0.117 0.000 2.388 86 D HA 0.266 4.906 4.640 0.000 0.000 0.254 86 D C 0.520 176.813 176.300 -0.012 0.000 1.111 86 D CA -0.835 53.108 54.000 -0.095 0.000 0.993 86 D CB 1.029 41.774 40.800 -0.091 0.000 1.118 86 D HN 0.449 nan 8.370 nan 0.000 0.502 87 L N 0.359 121.565 121.223 -0.027 0.000 2.093 87 L HA -0.051 4.289 4.340 0.000 0.000 0.208 87 L C 2.017 178.974 176.870 0.146 0.000 1.085 87 L CA 1.815 56.699 54.840 0.073 0.000 0.755 87 L CB -0.815 41.239 42.059 -0.009 0.000 0.904 87 L HN 0.579 nan 8.230 nan 0.000 0.435 88 K N 0.019 120.463 120.400 0.073 0.000 2.026 88 K HA -0.220 4.100 4.320 0.000 0.000 0.208 88 K C 2.275 178.929 176.600 0.090 0.000 1.048 88 K CA 1.715 58.051 56.287 0.083 0.000 0.929 88 K CB -0.325 32.208 32.500 0.054 0.000 0.713 88 K HN 0.190 nan 8.250 nan 0.000 0.439 89 K N -0.733 119.714 120.400 0.078 0.000 2.147 89 K HA -0.159 4.161 4.320 0.000 0.000 0.205 89 K C 2.025 178.710 176.600 0.142 0.000 1.049 89 K CA 1.361 57.697 56.287 0.081 0.000 0.936 89 K CB -0.220 32.309 32.500 0.048 0.000 0.722 89 K HN 0.209 nan 8.250 nan 0.000 0.446 90 F N 1.331 121.302 119.950 0.037 0.000 2.163 90 F HA -0.074 4.453 4.527 0.000 0.000 0.297 90 F C 1.994 177.843 175.800 0.082 0.000 1.094 90 F CA 1.236 59.278 58.000 0.071 0.000 1.290 90 F CB -0.147 38.908 39.000 0.093 0.000 1.017 90 F HN -0.066 nan 8.300 nan 0.000 0.483 91 M N -0.042 119.570 119.600 0.021 0.000 2.159 91 M HA -0.211 4.269 4.480 0.000 0.000 0.263 91 M C 1.710 177.962 176.300 -0.081 0.000 1.063 91 M CA 1.664 56.926 55.300 -0.064 0.000 1.110 91 M CB -0.650 31.986 32.600 0.061 0.000 1.374 91 M HN 0.049 nan 8.290 nan 0.000 0.411 92 D N 0.778 121.166 120.400 -0.022 0.000 2.097 92 D HA -0.094 4.546 4.640 0.000 0.000 0.195 92 D C 1.980 178.251 176.300 -0.048 0.000 0.989 92 D CA 1.696 55.687 54.000 -0.016 0.000 0.827 92 D CB -0.168 40.643 40.800 0.017 0.000 0.966 92 D HN 0.344 nan 8.370 nan 0.000 0.456 93 A N 0.121 122.901 122.820 -0.067 0.000 2.067 93 A HA -0.043 4.277 4.320 0.000 0.000 0.219 93 A C 1.988 179.491 177.584 -0.134 0.000 1.158 93 A CA 0.937 52.934 52.037 -0.066 0.000 0.661 93 A CB -0.029 18.967 19.000 -0.007 0.000 0.801 93 A HN 0.082 nan 8.150 nan 0.000 0.452 94 S N -0.401 115.149 115.700 -0.251 0.000 2.622 94 S HA 0.425 4.895 4.470 0.000 0.000 0.236 94 S C 1.563 176.083 174.600 -0.132 0.000 0.956 94 S CA 0.286 58.340 58.200 -0.244 0.000 0.971 94 S CB 0.225 63.152 63.200 -0.455 0.000 0.782 94 S HN 0.690 nan 8.310 nan 0.000 0.468 95 A N 1.365 124.132 122.820 -0.088 0.000 1.929 95 A HA 0.088 4.408 4.320 0.000 0.000 0.216 95 A C 1.895 179.453 177.584 -0.044 0.000 1.176 95 A CA 0.849 52.854 52.037 -0.054 0.000 0.628 95 A CB -0.314 18.665 19.000 -0.035 0.000 0.816 95 A HN 0.471 nan 8.150 nan 0.000 0.444 96 L N -0.266 120.932 121.223 -0.042 0.000 1.993 96 L HA -0.133 4.207 4.340 0.000 0.000 0.206 96 L C 3.095 179.942 176.870 -0.039 0.000 1.074 96 L CA 2.160 56.979 54.840 -0.035 0.000 0.746 96 L CB -1.462 40.580 42.059 -0.029 0.000 0.896 96 L HN 0.615 nan 8.230 nan 0.000 0.435 97 T N -2.126 112.401 114.554 -0.045 0.000 2.746 97 T HA 0.124 4.474 4.350 0.000 0.000 0.267 97 T C 1.097 175.776 174.700 -0.035 0.000 1.039 97 T CA 0.595 62.669 62.100 -0.043 0.000 1.142 97 T CB -0.577 68.261 68.868 -0.050 0.000 0.866 97 T HN 0.586 nan 8.240 nan 0.000 0.444 98 G N 0.793 109.567 108.800 -0.043 0.000 2.746 98 G HA2 0.005 3.965 3.960 0.000 0.000 0.685 98 G HA3 0.005 3.965 3.960 0.000 0.000 0.685 98 G C -0.853 174.047 174.900 -0.001 0.000 1.350 98 G CA -0.575 44.510 45.100 -0.025 0.000 0.837 98 G HN 0.662 nan 8.290 nan 0.000 0.564 99 I N 1.888 122.477 120.570 0.031 0.000 2.354 99 I HA 0.369 4.539 4.170 0.000 0.000 0.292 99 I C -1.808 174.376 176.117 0.113 0.000 0.989 99 I CA -2.082 59.279 61.300 0.101 0.000 1.188 99 I CB 2.017 40.103 38.000 0.142 0.000 1.342 99 I HN 0.280 nan 8.210 nan 0.000 0.457 100 P HA -0.062 nan 4.420 nan 0.000 0.263 100 P C 0.804 178.154 177.300 0.083 0.000 1.175 100 P CA -0.182 62.982 63.100 0.106 0.000 0.761 100 P CB 0.619 32.401 31.700 0.136 0.000 0.794 101 L N 6.022 127.291 121.223 0.078 0.000 2.012 101 L HA -0.116 4.224 4.340 0.000 0.000 0.210 101 L C -0.739 176.171 176.870 0.067 0.000 1.073 101 L CA 2.755 57.656 54.840 0.102 0.000 0.748 101 L CB -2.358 39.763 42.059 0.103 0.000 0.891 101 L HN 0.352 nan 8.230 nan 0.000 0.431 102 P HA -0.219 nan 4.420 nan 0.000 0.216 102 P C 1.934 179.201 177.300 -0.055 0.000 1.154 102 P CA 1.280 64.360 63.100 -0.033 0.000 0.865 102 P CB -0.016 31.666 31.700 -0.031 0.000 0.789 103 L N -0.911 120.262 121.223 -0.083 0.000 2.017 103 L HA -0.133 4.207 4.340 0.000 0.000 0.208 103 L C 2.276 179.026 176.870 -0.199 0.000 1.073 103 L CA 1.649 56.335 54.840 -0.256 0.000 0.745 103 L CB -1.169 40.699 42.059 -0.319 0.000 0.894 103 L HN -0.119 nan 8.230 nan 0.000 0.432 104 I N -0.618 119.966 120.570 0.024 0.000 2.151 104 I HA -0.401 3.769 4.170 0.000 0.000 0.243 104 I C 2.569 178.837 176.117 0.250 0.000 1.080 104 I CA 1.775 63.199 61.300 0.207 0.000 1.339 104 I CB -0.523 37.658 38.000 0.302 0.000 1.039 104 I HN 0.301 nan 8.210 nan 0.000 0.409 105 K N 0.578 121.091 120.400 0.189 0.000 2.002 105 K HA -0.219 4.101 4.320 0.000 0.000 0.209 105 K C 2.420 179.184 176.600 0.272 0.000 1.048 105 K CA 1.894 58.278 56.287 0.162 0.000 0.930 105 K CB -0.153 32.254 32.500 -0.155 0.000 0.714 105 K HN 0.176 nan 8.250 nan 0.000 0.438 106 S N -0.389 115.394 115.700 0.138 0.000 2.351 106 S HA -0.198 4.272 4.470 0.000 0.000 0.220 106 S C 1.979 176.786 174.600 0.344 0.000 1.035 106 S CA 1.330 59.645 58.200 0.191 0.000 1.031 106 S CB -0.504 62.718 63.200 0.036 0.000 0.928 106 S HN 0.368 nan 8.310 nan 0.000 0.433 107 Y N 1.364 121.747 120.300 0.139 0.000 2.081 107 Y HA -0.111 4.439 4.550 0.000 0.000 0.280 107 Y C 2.479 178.450 175.900 0.118 0.000 1.163 107 Y CA 1.110 59.268 58.100 0.097 0.000 1.135 107 Y CB -1.485 37.024 38.460 0.082 0.000 0.970 107 Y HN 0.357 nan 8.280 nan 0.000 0.498 108 L N -0.725 120.707 121.223 0.348 0.000 2.083 108 L HA -0.208 4.132 4.340 0.000 0.000 0.209 108 L C 2.211 179.234 176.870 0.255 0.000 1.083 108 L CA 1.463 56.447 54.840 0.240 0.000 0.752 108 L CB -1.125 40.985 42.059 0.086 0.000 0.899 108 L HN 0.112 nan 8.230 nan 0.000 0.433 109 F N 0.368 120.404 119.950 0.144 0.000 2.102 109 F HA -0.223 4.304 4.527 0.000 0.000 0.298 109 F C 2.460 178.154 175.800 -0.176 0.000 1.105 109 F CA 2.071 59.903 58.000 -0.280 0.000 1.239 109 F CB -0.479 38.394 39.000 -0.211 0.000 0.991 109 F HN 0.234 nan 8.300 nan 0.000 0.474 110 Q N 0.059 119.829 119.800 -0.051 0.000 2.079 110 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 110 Q C 2.351 178.263 176.000 -0.147 0.000 0.974 110 Q CA 1.810 57.535 55.803 -0.130 0.000 0.840 110 Q CB -0.359 28.395 28.738 0.027 0.000 0.898 110 Q HN 0.451 nan 8.270 nan 0.000 0.430 111 L N 0.211 121.380 121.223 -0.090 0.000 2.127 111 L HA -0.206 4.134 4.340 0.000 0.000 0.211 111 L C 2.123 178.905 176.870 -0.147 0.000 1.089 111 L CA 0.915 55.688 54.840 -0.112 0.000 0.757 111 L CB -0.228 41.788 42.059 -0.072 0.000 0.899 111 L HN 0.244 nan 8.230 nan 0.000 0.434 112 L N -1.365 119.754 121.223 -0.174 0.000 2.270 112 L HA -0.118 4.222 4.340 0.000 0.000 0.210 112 L C 2.537 179.266 176.870 -0.235 0.000 1.104 112 L CA 0.666 55.399 54.840 -0.177 0.000 0.804 112 L CB -0.188 41.775 42.059 -0.160 0.000 0.937 112 L HN 0.265 nan 8.230 nan 0.000 0.450 113 Q N -0.388 119.215 119.800 -0.328 0.000 2.049 113 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 113 Q C 2.284 178.085 176.000 -0.332 0.000 0.971 113 Q CA 1.471 57.104 55.803 -0.284 0.000 0.833 113 Q CB -0.318 28.259 28.738 -0.268 0.000 0.896 113 Q HN 0.561 nan 8.270 nan 0.000 0.434 114 G N 0.902 109.501 108.800 -0.334 0.000 2.446 114 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 114 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 114 G C 1.332 176.092 174.900 -0.233 0.000 1.168 114 G CA 0.752 45.622 45.100 -0.384 0.000 0.771 114 G HN 0.274 nan 8.290 nan 0.000 0.551 115 L N 1.198 122.297 121.223 -0.206 0.000 2.109 115 L HA 0.297 4.637 4.340 0.000 0.000 0.207 115 L C 3.020 179.715 176.870 -0.292 0.000 1.086 115 L CA 1.871 56.559 54.840 -0.254 0.000 0.760 115 L CB -0.653 41.261 42.059 -0.241 0.000 0.910 115 L HN 0.226 nan 8.230 nan 0.000 0.437 116 A N -0.783 121.946 122.820 -0.151 0.000 1.877 116 A HA -0.274 4.046 4.320 0.000 0.000 0.216 116 A C 2.306 179.914 177.584 0.041 0.000 1.186 116 A CA 1.944 53.962 52.037 -0.032 0.000 0.620 116 A CB -1.246 17.744 19.000 -0.017 0.000 0.822 116 A HN 0.517 nan 8.150 nan 0.000 0.443 117 F N 0.358 120.216 119.950 -0.153 0.000 2.095 117 F HA -0.290 4.237 4.527 0.000 0.000 0.298 117 F C 2.597 178.426 175.800 0.048 0.000 1.104 117 F CA 1.811 59.762 58.000 -0.082 0.000 1.232 117 F CB -0.419 38.350 39.000 -0.384 0.000 0.987 117 F HN 0.331 nan 8.300 nan 0.000 0.475 118 C N 0.011 119.444 119.300 0.222 0.000 2.388 118 C HA -0.268 4.192 4.460 0.000 0.000 0.277 118 C C 2.722 177.898 174.990 0.311 0.000 1.210 118 C CA 1.475 60.642 59.018 0.249 0.000 1.743 118 C CB -1.579 26.275 27.740 0.190 0.000 2.047 118 C HN 0.521 nan 8.230 nan 0.000 0.458 119 H N 0.039 119.248 119.070 0.231 0.000 2.353 119 H HA -0.077 4.479 4.556 0.000 0.000 0.300 119 H C 2.538 177.971 175.328 0.176 0.000 1.090 119 H CA 1.655 57.867 56.048 0.273 0.000 1.327 119 H CB -0.991 28.904 29.762 0.222 0.000 1.383 119 H HN 0.359 nan 8.280 nan 0.000 0.508 120 S N 0.066 115.883 115.700 0.196 0.000 2.392 120 S HA -0.200 4.270 4.470 0.000 0.000 0.232 120 S C 0.817 175.273 174.600 -0.240 0.000 1.041 120 S CA 1.438 59.617 58.200 -0.035 0.000 1.026 120 S CB -0.207 62.935 63.200 -0.098 0.000 0.845 120 S HN 0.593 nan 8.310 nan 0.000 0.465 121 H N 0.060 119.044 119.070 -0.143 0.000 2.488 121 H HA 0.345 4.901 4.556 0.000 0.000 0.294 121 H C 0.551 175.776 175.328 -0.172 0.000 1.088 121 H CA 0.159 56.110 56.048 -0.162 0.000 1.086 121 H CB -0.024 29.642 29.762 -0.160 0.000 1.569 121 H HN 0.343 nan 8.280 nan 0.000 0.548 122 R N -1.637 118.727 120.500 -0.226 0.000 3.516 122 R HA -0.152 4.188 4.340 0.000 0.000 0.271 122 R C -1.578 174.494 176.300 -0.380 0.000 1.098 122 R CA 0.644 56.240 56.100 -0.840 0.000 0.732 122 R CB -3.227 26.510 30.300 -0.939 0.000 1.152 122 R HN 0.124 nan 8.270 nan 0.000 0.455 123 V N 1.417 121.454 119.914 0.205 0.000 2.409 123 V HA 0.413 4.533 4.120 0.000 0.000 0.291 123 V C 0.746 177.206 176.094 0.610 0.000 1.020 123 V CA -0.881 61.645 62.300 0.378 0.000 0.848 123 V CB 1.683 33.699 31.823 0.321 0.000 0.990 123 V HN 0.297 nan 8.190 nan 0.000 0.430 124 L N 4.178 125.725 121.223 0.540 0.000 2.349 124 L HA 0.352 4.692 4.340 0.000 0.000 0.275 124 L C 1.563 178.601 176.870 0.281 0.000 1.115 124 L CA -0.383 54.697 54.840 0.401 0.000 0.820 124 L CB 0.675 42.877 42.059 0.239 0.000 1.135 124 L HN 0.763 nan 8.230 nan 0.000 0.445 125 H N 4.364 123.522 119.070 0.146 0.000 2.317 125 H HA 0.006 4.562 4.556 0.000 0.000 0.304 125 H C 0.829 176.121 175.328 -0.059 0.000 1.067 125 H CA 1.330 57.324 56.048 -0.090 0.000 1.352 125 H CB 0.524 30.133 29.762 -0.255 0.000 1.398 125 H HN 0.604 nan 8.280 nan 0.000 0.510 126 R N -0.299 120.274 120.500 0.122 0.000 3.977 126 R HA -0.197 4.143 4.340 0.000 0.000 0.428 126 R C -0.596 175.730 176.300 0.043 0.000 1.079 126 R CA 1.199 57.338 56.100 0.064 0.000 1.269 126 R CB -1.555 28.768 30.300 0.038 0.000 1.856 126 R HN 0.358 nan 8.270 nan 0.000 0.551 127 D N 0.190 120.690 120.400 0.167 0.000 3.100 127 D HA 0.235 4.875 4.640 0.000 0.000 0.350 127 D C -0.849 175.539 176.300 0.146 0.000 1.310 127 D CA -0.209 53.865 54.000 0.122 0.000 0.741 127 D CB 0.359 41.157 40.800 -0.004 0.000 1.248 127 D HN 0.087 nan 8.370 nan 0.000 0.527 128 L N 2.122 123.369 121.223 0.041 0.000 2.315 128 L HA 0.405 4.745 4.340 0.000 0.000 0.283 128 L C 0.313 176.974 176.870 -0.348 0.000 1.089 128 L CA 0.109 54.818 54.840 -0.218 0.000 0.833 128 L CB 0.370 42.295 42.059 -0.223 0.000 1.170 128 L HN 0.093 nan 8.230 nan 0.000 0.442 129 K N 2.304 122.455 120.400 -0.415 0.000 2.556 129 K HA 0.504 4.824 4.320 0.000 0.000 0.274 129 K C -2.710 173.671 176.600 -0.364 0.000 0.966 129 K CA -1.714 54.166 56.287 -0.677 0.000 0.865 129 K CB 1.483 33.601 32.500 -0.636 0.000 1.444 129 K HN -0.141 nan 8.250 nan 0.000 0.433 130 P HA -0.144 nan 4.420 nan 0.000 0.222 130 P C 0.611 177.846 177.300 -0.107 0.000 1.147 130 P CA 1.121 64.151 63.100 -0.118 0.000 0.790 130 P CB 0.190 31.891 31.700 0.002 0.000 0.780 131 Q N -0.820 118.914 119.800 -0.110 0.000 2.224 131 Q HA -0.064 4.276 4.340 0.000 0.000 0.203 131 Q C 1.297 177.225 176.000 -0.120 0.000 0.970 131 Q CA 1.150 56.896 55.803 -0.095 0.000 0.865 131 Q CB -0.775 27.913 28.738 -0.084 0.000 0.922 131 Q HN 0.261 nan 8.270 nan 0.000 0.445 132 N N -0.609 118.006 118.700 -0.142 0.000 2.270 132 N HA 0.139 4.879 4.740 0.000 0.000 0.198 132 N C -0.783 174.620 175.510 -0.177 0.000 1.117 132 N CA 0.193 53.157 53.050 -0.142 0.000 0.845 132 N CB 0.552 38.974 38.487 -0.108 0.000 0.980 132 N HN 0.188 nan 8.380 nan 0.000 0.486 133 L N 1.186 122.297 121.223 -0.187 0.000 2.305 133 L HA 0.501 4.841 4.340 0.000 0.000 0.284 133 L C -0.419 176.327 176.870 -0.207 0.000 1.013 133 L CA -0.576 54.141 54.840 -0.206 0.000 0.819 133 L CB 1.489 43.419 42.059 -0.216 0.000 1.227 133 L HN -0.243 nan 8.230 nan 0.000 0.417 134 L N 4.801 125.893 121.223 -0.217 0.000 2.334 134 L HA 0.713 5.053 4.340 0.000 0.000 0.273 134 L C -0.355 176.358 176.870 -0.262 0.000 1.013 134 L CA -0.853 53.850 54.840 -0.228 0.000 0.816 134 L CB 2.073 43.999 42.059 -0.222 0.000 1.278 134 L HN 0.548 nan 8.230 nan 0.000 0.431 135 I N -0.887 119.529 120.570 -0.257 0.000 2.730 135 I HA 0.629 4.799 4.170 0.000 0.000 0.298 135 I C -0.826 175.192 176.117 -0.165 0.000 1.089 135 I CA -0.658 60.483 61.300 -0.264 0.000 1.041 135 I CB 2.065 39.841 38.000 -0.374 0.000 1.235 135 I HN 0.633 nan 8.210 nan 0.000 0.423 136 N N 1.330 119.956 118.700 -0.124 0.000 2.725 136 N HA 0.357 5.097 4.740 0.000 0.000 0.312 136 N C 0.455 175.916 175.510 -0.082 0.000 1.295 136 N CA -0.223 52.781 53.050 -0.077 0.000 0.914 136 N CB 0.337 38.787 38.487 -0.062 0.000 1.177 136 N HN 0.733 nan 8.380 nan 0.000 0.601 137 T N -4.036 110.462 114.554 -0.094 0.000 3.278 137 T HA 0.271 4.621 4.350 0.000 0.000 0.251 137 T C -0.040 174.613 174.700 -0.078 0.000 1.039 137 T CA 0.005 62.027 62.100 -0.130 0.000 0.935 137 T CB -0.621 68.134 68.868 -0.188 0.000 1.034 137 T HN 0.598 nan 8.240 nan 0.000 0.575 138 E N -0.275 119.893 120.200 -0.054 0.000 2.702 138 E HA 0.299 4.649 4.350 0.000 0.000 0.225 138 E C 1.162 177.751 176.600 -0.018 0.000 0.942 138 E CA 0.117 56.498 56.400 -0.033 0.000 1.210 138 E CB 0.985 30.671 29.700 -0.022 0.000 1.143 138 E HN 0.558 nan 8.360 nan 0.000 0.544 139 G N 1.693 110.491 108.800 -0.004 0.000 2.163 139 G HA2 -0.229 3.731 3.960 0.000 0.000 0.213 139 G HA3 -0.229 3.731 3.960 0.000 0.000 0.213 139 G C 0.302 175.294 174.900 0.153 0.000 0.991 139 G CA -0.028 45.104 45.100 0.053 0.000 0.653 139 G HN 0.391 nan 8.290 nan 0.000 0.518 140 A N -0.115 122.744 122.820 0.065 0.000 2.310 140 A HA 0.840 5.160 4.320 0.000 0.000 0.299 140 A C -0.024 177.510 177.584 -0.083 0.000 1.147 140 A CA -0.046 52.005 52.037 0.023 0.000 0.818 140 A CB 0.973 19.960 19.000 -0.022 0.000 1.096 140 A HN 1.367 nan 8.150 nan 0.000 0.495 141 I N 1.071 121.554 120.570 -0.146 0.000 2.646 141 I HA 0.601 4.771 4.170 0.000 0.000 0.299 141 I C -0.899 175.108 176.117 -0.183 0.000 1.036 141 I CA -0.693 60.418 61.300 -0.315 0.000 1.074 141 I CB 1.810 39.453 38.000 -0.595 0.000 1.258 141 I HN 0.745 nan 8.210 nan 0.000 0.430 142 K N 7.329 127.621 120.400 -0.179 0.000 2.502 142 K HA 0.495 4.815 4.320 0.000 0.000 0.257 142 K C -1.476 175.058 176.600 -0.110 0.000 0.938 142 K CA -0.926 55.296 56.287 -0.110 0.000 0.819 142 K CB 2.213 34.670 32.500 -0.072 0.000 1.333 142 K HN 0.491 nan 8.250 nan 0.000 0.434 143 L N 1.904 123.089 121.223 -0.063 0.000 2.455 143 L HA 0.376 4.716 4.340 0.000 0.000 0.272 143 L C 0.317 177.249 176.870 0.102 0.000 1.174 143 L CA -0.061 54.737 54.840 -0.071 0.000 0.869 143 L CB 0.482 42.515 42.059 -0.043 0.000 1.130 143 L HN 0.855 nan 8.230 nan 0.000 0.474 144 A N 2.008 124.842 122.820 0.022 0.000 2.486 144 A HA 0.519 4.839 4.320 0.000 0.000 0.277 144 A C -0.538 177.148 177.584 0.170 0.000 1.282 144 A CA -0.456 51.651 52.037 0.117 0.000 0.784 144 A CB 0.930 19.872 19.000 -0.097 0.000 1.350 144 A HN 0.716 nan 8.150 nan 0.000 0.454 145 D N -1.509 118.950 120.400 0.099 0.000 3.478 145 D HA -0.154 4.486 4.640 0.000 0.000 0.219 145 D C -0.711 175.675 176.300 0.143 0.000 1.143 145 D CA 0.668 54.722 54.000 0.091 0.000 1.047 145 D CB -0.886 39.907 40.800 -0.012 0.000 0.820 145 D HN 0.402 nan 8.370 nan 0.000 0.393 146 F N 0.523 120.501 119.950 0.047 0.000 2.645 146 F HA 0.311 4.838 4.527 0.000 0.000 0.300 146 F C 2.286 178.079 175.800 -0.011 0.000 1.115 146 F CA 0.240 58.212 58.000 -0.045 0.000 1.355 146 F CB 0.390 39.419 39.000 0.047 0.000 1.026 146 F HN 0.383 nan 8.300 nan 0.000 0.536 147 G N -0.194 108.736 108.800 0.217 0.000 2.485 147 G HA2 -0.242 3.718 3.960 0.000 0.000 0.221 147 G HA3 -0.242 3.718 3.960 0.000 0.000 0.221 147 G C 1.402 176.332 174.900 0.050 0.000 1.115 147 G CA 0.764 46.009 45.100 0.241 0.000 0.751 147 G HN 0.323 nan 8.290 nan 0.000 0.567 148 L N 0.470 121.660 121.223 -0.055 0.000 2.728 148 L HA 0.584 4.924 4.340 0.000 0.000 0.238 148 L C 1.531 178.339 176.870 -0.104 0.000 1.143 148 L CA -0.276 54.517 54.840 -0.078 0.000 0.937 148 L CB 0.206 42.211 42.059 -0.090 0.000 1.225 148 L HN 0.204 nan 8.230 nan 0.000 0.507 149 A N 0.576 123.329 122.820 -0.111 0.000 2.366 149 A HA 0.577 4.897 4.320 0.000 0.000 0.249 149 A C 0.285 177.883 177.584 0.023 0.000 1.084 149 A CA -0.115 51.897 52.037 -0.042 0.000 0.794 149 A CB 0.259 19.324 19.000 0.108 0.000 1.034 149 A HN 0.416 nan 8.150 nan 0.000 0.491 150 R N -0.156 120.373 120.500 0.048 0.000 2.668 150 R HA 0.643 4.983 4.340 0.000 0.000 0.272 150 R C -0.875 175.453 176.300 0.046 0.000 1.019 150 R CA 0.090 56.188 56.100 -0.003 0.000 0.894 150 R CB 1.225 31.451 30.300 -0.124 0.000 1.228 150 R HN 1.109 nan 8.270 nan 0.000 0.460 151 A N 3.677 126.495 122.820 -0.004 0.000 2.362 151 A HA 0.517 4.837 4.320 0.000 0.000 0.276 151 A C -0.456 177.114 177.584 -0.023 0.000 1.153 151 A CA -0.565 51.466 52.037 -0.010 0.000 0.813 151 A CB -0.374 18.603 19.000 -0.038 0.000 1.081 151 A HN 0.599 nan 8.150 nan 0.000 0.507 152 F N 1.699 121.612 119.950 -0.061 0.000 2.461 152 F HA 0.883 5.410 4.527 0.000 0.000 0.332 152 F C 0.535 176.372 175.800 0.060 0.000 1.073 152 F CA -0.810 57.184 58.000 -0.011 0.000 1.017 152 F CB 0.721 39.773 39.000 0.087 0.000 1.301 152 F HN 0.623 nan 8.300 nan 0.000 0.492 153 G N -0.327 108.687 108.800 0.357 0.000 2.568 153 G HA2 0.591 4.551 3.960 0.000 0.000 0.313 153 G HA3 0.591 4.551 3.960 0.000 0.000 0.313 153 G C -1.994 173.053 174.900 0.245 0.000 1.227 153 G CA -1.065 44.138 45.100 0.172 0.000 0.979 153 G HN 0.658 nan 8.290 nan 0.000 0.486 154 V N 2.557 122.534 119.914 0.105 0.000 2.378 154 V HA 0.423 4.543 4.120 0.000 0.000 0.288 154 V C -1.451 174.653 176.094 0.017 0.000 1.016 154 V CA -0.946 61.403 62.300 0.082 0.000 0.840 154 V CB 1.118 32.972 31.823 0.052 0.000 0.994 154 V HN 0.788 nan 8.190 nan 0.000 0.431 155 P HA 0.459 nan 4.420 nan 0.000 0.278 155 P C -0.164 177.091 177.300 -0.075 0.000 1.258 155 P CA -0.331 62.731 63.100 -0.063 0.000 0.811 155 P CB 1.129 32.737 31.700 -0.153 0.000 1.063 156 V N -0.515 119.319 119.914 -0.135 0.000 3.432 156 V HA 0.257 4.377 4.120 0.000 0.000 0.304 156 V C 0.622 176.496 176.094 -0.368 0.000 1.107 156 V CA -0.204 61.991 62.300 -0.175 0.000 1.153 156 V CB -0.344 31.301 31.823 -0.297 0.000 1.072 156 V HN 0.806 nan 8.190 nan 0.000 0.485 157 R N 0.984 121.172 120.500 -0.520 0.000 3.151 157 R HA 0.617 4.957 4.340 0.000 0.000 0.231 157 R C -0.430 175.483 176.300 -0.644 0.000 1.511 157 R CA -0.737 55.142 56.100 -0.368 0.000 1.047 157 R CB 0.051 30.278 30.300 -0.121 0.000 1.565 157 R HN 0.600 nan 8.270 nan 0.000 0.513 158 T N 1.432 115.844 114.554 -0.236 0.000 2.834 158 T HA 0.221 4.571 4.350 0.000 0.000 0.298 158 T C -0.848 173.727 174.700 -0.209 0.000 0.966 158 T CA 0.293 62.255 62.100 -0.230 0.000 1.141 158 T CB -0.123 68.690 68.868 -0.091 0.000 0.905 158 T HN 0.186 nan 8.240 nan 0.000 0.535 162 E N 2.700 122.943 120.200 0.071 0.000 1.909 162 E HA 0.387 4.737 4.350 0.000 0.000 0.253 162 E C -0.764 175.790 176.600 -0.077 0.000 1.268 162 E CA 0.320 56.715 56.400 -0.008 0.000 0.999 162 E CB 0.504 30.240 29.700 0.059 0.000 1.072 162 E HN 0.171 nan 8.360 nan 0.000 0.428 163 V N 2.471 122.276 119.914 -0.182 0.000 2.891 163 V HA 0.320 4.440 4.120 0.000 0.000 0.304 163 V C -1.196 174.808 176.094 -0.149 0.000 1.171 163 V CA -0.873 61.345 62.300 -0.137 0.000 0.943 163 V CB 2.107 33.856 31.823 -0.122 0.000 1.037 163 V HN 0.363 nan 8.190 nan 0.000 0.427 164 V N 3.466 123.340 119.914 -0.067 0.000 3.478 164 V HA -0.158 3.962 4.120 0.000 0.000 0.498 164 V C 0.280 176.383 176.094 0.014 0.000 0.682 164 V CA 0.619 62.916 62.300 -0.005 0.000 2.047 164 V CB -1.203 30.629 31.823 0.014 0.000 2.481 164 V HN 1.085 nan 8.190 nan 0.000 0.507 165 T N 6.399 120.992 114.554 0.065 0.000 2.866 165 T HA 0.146 4.496 4.350 0.000 0.000 0.293 165 T C 1.206 175.977 174.700 0.118 0.000 1.005 165 T CA 0.583 62.725 62.100 0.070 0.000 1.162 165 T CB 0.591 69.528 68.868 0.115 0.000 0.968 165 T HN 0.958 nan 8.240 nan 0.000 0.530 166 L N 4.299 125.545 121.223 0.038 0.000 2.113 166 L HA -0.241 4.099 4.340 0.000 0.000 0.237 166 L C 1.912 178.907 176.870 0.208 0.000 1.113 166 L CA 2.296 57.185 54.840 0.082 0.000 0.837 166 L CB -0.741 41.361 42.059 0.072 0.000 0.929 166 L HN 0.803 nan 8.230 nan 0.000 0.449 167 W N -1.462 119.800 121.300 -0.065 0.000 2.341 167 W HA -0.199 4.461 4.660 0.000 0.000 0.283 167 W C 2.176 178.525 176.519 -0.284 0.000 1.215 167 W CA 1.114 58.308 57.345 -0.250 0.000 1.211 167 W CB -1.075 28.053 29.460 -0.553 0.000 1.131 167 W HN 0.336 nan 8.180 nan 0.000 0.552 168 Y N -1.179 119.351 120.300 0.385 0.000 2.531 168 Y HA 0.262 4.812 4.550 0.000 0.000 0.249 168 Y C 1.115 177.226 175.900 0.352 0.000 1.168 168 Y CA -0.668 57.653 58.100 0.368 0.000 1.226 168 Y CB -0.303 38.303 38.460 0.244 0.000 1.177 168 Y HN -0.339 nan 8.280 nan 0.000 0.527 169 R N 1.792 122.463 120.500 0.285 0.000 2.248 169 R HA 0.525 4.865 4.340 0.000 0.000 0.328 169 R C 0.232 176.387 176.300 -0.243 0.000 1.067 169 R CA -0.256 55.868 56.100 0.041 0.000 0.924 169 R CB 0.335 30.611 30.300 -0.040 0.000 1.013 169 R HN 0.225 nan 8.270 nan 0.000 0.454 170 A N 6.361 128.880 122.820 -0.503 0.000 2.520 170 A HA 0.138 4.458 4.320 0.000 0.000 0.235 170 A C -1.640 175.484 177.584 -0.767 0.000 1.065 170 A CA -1.125 50.218 52.037 -1.156 0.000 0.764 170 A CB 0.074 18.727 19.000 -0.580 0.000 1.002 170 A HN 0.668 nan 8.150 nan 0.000 0.502 171 P HA -0.209 nan 4.420 nan 0.000 0.215 171 P C 1.383 178.562 177.300 -0.202 0.000 1.153 171 P CA 1.630 64.485 63.100 -0.408 0.000 0.853 171 P CB -0.004 31.551 31.700 -0.241 0.000 0.788 172 E N 0.289 120.392 120.200 -0.161 0.000 2.209 172 E HA -0.173 4.177 4.350 0.000 0.000 0.196 172 E C 1.822 178.386 176.600 -0.061 0.000 0.993 172 E CA 1.261 57.631 56.400 -0.051 0.000 0.819 172 E CB -1.117 28.592 29.700 0.015 0.000 0.745 172 E HN 0.293 nan 8.360 nan 0.000 0.477 173 I N 0.777 121.244 120.570 -0.170 0.000 2.333 173 I HA -0.183 3.987 4.170 0.000 0.000 0.246 173 I C 2.665 178.731 176.117 -0.084 0.000 1.106 173 I CA 0.600 61.775 61.300 -0.209 0.000 1.411 173 I CB -0.187 37.580 38.000 -0.389 0.000 1.082 173 I HN 0.010 nan 8.210 nan 0.000 0.420 174 L N 0.259 121.409 121.223 -0.121 0.000 2.083 174 L HA -0.167 4.173 4.340 0.000 0.000 0.209 174 L C 2.090 178.953 176.870 -0.013 0.000 1.083 174 L CA 1.283 56.080 54.840 -0.071 0.000 0.752 174 L CB -0.269 41.696 42.059 -0.158 0.000 0.899 174 L HN 0.270 nan 8.230 nan 0.000 0.433 175 L N -0.412 120.799 121.223 -0.020 0.000 2.627 175 L HA 0.146 4.486 4.340 0.000 0.000 0.233 175 L C 1.427 178.307 176.870 0.016 0.000 1.144 175 L CA 0.347 55.187 54.840 -0.000 0.000 0.892 175 L CB -0.641 41.425 42.059 0.012 0.000 1.039 175 L HN 0.391 nan 8.230 nan 0.000 0.442 176 G N -0.328 108.512 108.800 0.066 0.000 2.258 176 G HA2 -0.317 3.643 3.960 0.000 0.000 0.274 176 G HA3 -0.317 3.643 3.960 0.000 0.000 0.274 176 G C 0.429 175.352 174.900 0.037 0.000 1.021 176 G CA 0.100 45.241 45.100 0.070 0.000 0.798 176 G HN 0.393 nan 8.290 nan 0.000 0.507 177 C N 0.641 119.966 119.300 0.042 0.000 2.437 177 C HA 0.161 4.621 4.460 0.000 0.000 0.399 177 C C 2.403 177.393 174.990 0.000 0.000 1.478 177 C CA 0.652 59.682 59.018 0.020 0.000 1.538 177 C CB 0.346 28.119 27.740 0.055 0.000 2.506 177 C HN 0.801 nan 8.230 nan 0.000 0.603 178 K N 2.726 123.041 120.400 -0.141 0.000 2.074 178 K HA -0.182 4.138 4.320 0.000 0.000 0.209 178 K C -0.276 176.101 176.600 -0.371 0.000 1.048 178 K CA 1.634 57.728 56.287 -0.322 0.000 0.926 178 K CB -0.112 32.067 32.500 -0.536 0.000 0.713 178 K HN 0.703 nan 8.250 nan 0.000 0.444 179 Y N 0.321 120.607 120.300 -0.024 0.000 2.360 179 Y HA 0.336 4.886 4.550 -0.000 0.000 0.337 179 Y C -0.269 175.638 175.900 0.012 0.000 1.039 179 Y CA -1.419 56.619 58.100 -0.104 0.000 1.109 179 Y CB 1.135 39.519 38.460 -0.125 0.000 1.201 179 Y HN 0.116 nan 8.280 nan 0.000 0.458 180 Y N -1.064 119.291 120.300 0.092 0.000 2.609 180 Y HA 0.862 5.412 4.550 0.000 0.000 0.342 180 Y C -0.545 175.346 175.900 -0.014 0.000 1.058 180 Y CA -1.171 56.950 58.100 0.035 0.000 1.055 180 Y CB 1.817 40.292 38.460 0.026 0.000 1.292 180 Y HN 0.546 nan 8.280 nan 0.000 0.476 181 S N -0.973 114.802 115.700 0.126 0.000 3.070 181 S HA 0.283 4.753 4.470 0.000 0.000 0.320 181 S C 0.788 175.317 174.600 -0.119 0.000 1.215 181 S CA -0.103 58.023 58.200 -0.123 0.000 0.956 181 S CB 0.520 63.585 63.200 -0.225 0.000 1.337 181 S HN 1.129 nan 8.310 nan 0.000 0.639 182 T N 0.957 115.278 114.554 -0.389 0.000 2.802 182 T HA -0.123 4.227 4.350 0.000 0.000 0.269 182 T C 1.834 176.472 174.700 -0.104 0.000 1.062 182 T CA 1.836 63.607 62.100 -0.548 0.000 1.133 182 T CB -1.096 67.235 68.868 -0.894 0.000 0.852 182 T HN 0.846 nan 8.240 nan 0.000 0.485 183 A N 1.875 124.691 122.820 -0.006 0.000 1.986 183 A HA -0.022 4.298 4.320 0.000 0.000 0.220 183 A C 2.761 180.469 177.584 0.207 0.000 1.171 183 A CA 2.068 54.178 52.037 0.123 0.000 0.640 183 A CB -1.208 17.861 19.000 0.113 0.000 0.811 183 A HN 0.922 nan 8.150 nan 0.000 0.451 184 V N -2.282 117.739 119.914 0.178 0.000 2.626 184 V HA -0.179 3.941 4.120 0.000 0.000 0.252 184 V C 1.650 177.893 176.094 0.249 0.000 1.067 184 V CA 2.420 64.828 62.300 0.180 0.000 1.081 184 V CB -0.724 31.142 31.823 0.071 0.000 0.686 184 V HN 0.399 nan 8.190 nan 0.000 0.468 185 D N 0.361 120.917 120.400 0.259 0.000 2.183 185 D HA 0.001 4.641 4.640 0.000 0.000 0.203 185 D C 2.212 178.666 176.300 0.257 0.000 0.969 185 D CA 1.209 55.372 54.000 0.271 0.000 0.842 185 D CB 0.038 41.056 40.800 0.363 0.000 0.957 185 D HN 0.417 nan 8.370 nan 0.000 0.484 186 I N 0.462 121.202 120.570 0.283 0.000 2.202 186 I HA -0.218 3.952 4.170 0.000 0.000 0.242 186 I C 2.431 178.695 176.117 0.244 0.000 1.091 186 I CA 0.686 62.128 61.300 0.236 0.000 1.368 186 I CB -0.971 37.166 38.000 0.229 0.000 1.058 186 I HN 0.271 nan 8.210 nan 0.000 0.410 187 W N 2.276 123.665 121.300 0.148 0.000 2.290 187 W HA -0.338 4.322 4.660 0.000 0.000 0.323 187 W C 2.631 179.266 176.519 0.193 0.000 1.260 187 W CA 2.445 59.887 57.345 0.161 0.000 1.266 187 W CB -0.443 29.099 29.460 0.136 0.000 1.149 187 W HN 0.131 nan 8.180 nan 0.000 0.482 188 S N 1.081 117.017 115.700 0.392 0.000 2.359 188 S HA -0.216 4.254 4.470 0.000 0.000 0.224 188 S C 1.949 176.649 174.600 0.166 0.000 1.035 188 S CA 1.569 59.964 58.200 0.326 0.000 1.018 188 S CB -0.878 62.471 63.200 0.248 0.000 0.876 188 S HN 0.285 nan 8.310 nan 0.000 0.448 189 L N 0.975 122.264 121.223 0.109 0.000 2.131 189 L HA -0.084 4.256 4.340 0.000 0.000 0.210 189 L C 2.628 179.559 176.870 0.101 0.000 1.092 189 L CA 1.102 55.987 54.840 0.076 0.000 0.759 189 L CB -1.137 40.956 42.059 0.057 0.000 0.903 189 L HN 0.454 nan 8.230 nan 0.000 0.435 190 G N -0.597 108.226 108.800 0.039 0.000 2.433 190 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 190 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 190 G C 1.614 176.482 174.900 -0.053 0.000 1.186 190 G CA 0.952 46.042 45.100 -0.017 0.000 0.779 190 G HN 0.433 nan 8.290 nan 0.000 0.543 191 C N 0.399 119.632 119.300 -0.112 0.000 2.413 191 C HA 0.029 4.489 4.460 0.000 0.000 0.277 191 C C 2.791 177.830 174.990 0.081 0.000 1.265 191 C CA 0.416 59.402 59.018 -0.054 0.000 1.752 191 C CB -0.989 26.835 27.740 0.140 0.000 1.998 191 C HN 0.448 nan 8.230 nan 0.000 0.489 192 I N -0.512 120.163 120.570 0.175 0.000 2.584 192 I HA -0.091 4.079 4.170 0.000 0.000 0.255 192 I C 2.437 178.683 176.117 0.214 0.000 1.145 192 I CA 0.918 62.333 61.300 0.191 0.000 1.462 192 I CB -0.487 37.578 38.000 0.109 0.000 1.102 192 I HN 0.233 nan 8.210 nan 0.000 0.433 193 F N 2.576 122.532 119.950 0.010 0.000 2.026 193 F HA -0.260 4.267 4.527 0.000 0.000 0.296 193 F C 2.555 178.331 175.800 -0.040 0.000 1.133 193 F CA 1.392 59.391 58.000 -0.002 0.000 1.188 193 F CB -1.048 37.925 39.000 -0.044 0.000 0.968 193 F HN 0.046 nan 8.300 nan 0.000 0.476 194 A N 0.153 122.840 122.820 -0.222 0.000 1.894 194 A HA -0.374 3.946 4.320 0.000 0.000 0.220 194 A C 2.293 179.768 177.584 -0.182 0.000 1.237 194 A CA 2.455 54.290 52.037 -0.336 0.000 0.660 194 A CB -1.475 17.311 19.000 -0.356 0.000 0.835 194 A HN 0.629 nan 8.150 nan 0.000 0.461 195 E N -1.139 119.020 120.200 -0.069 0.000 2.153 195 E HA -0.167 4.184 4.350 0.000 0.000 0.194 195 E C 2.031 178.655 176.600 0.040 0.000 0.988 195 E CA 1.183 57.577 56.400 -0.011 0.000 0.811 195 E CB -0.175 29.574 29.700 0.081 0.000 0.746 195 E HN 0.693 nan 8.360 nan 0.000 0.466 196 M N -0.296 119.366 119.600 0.103 0.000 2.254 196 M HA -0.123 4.357 4.480 0.000 0.000 0.265 196 M C 2.022 178.377 176.300 0.092 0.000 1.066 196 M CA 0.739 56.131 55.300 0.154 0.000 1.123 196 M CB 0.295 33.057 32.600 0.270 0.000 1.388 196 M HN 0.092 nan 8.290 nan 0.000 0.425 197 V N -0.302 119.624 119.914 0.019 0.000 2.273 197 V HA -0.194 3.926 4.120 0.000 0.000 0.242 197 V C 2.506 178.569 176.094 -0.051 0.000 1.035 197 V CA 2.270 64.552 62.300 -0.029 0.000 1.013 197 V CB -1.050 30.694 31.823 -0.133 0.000 0.652 197 V HN 0.571 nan 8.190 nan 0.000 0.452 198 T N -2.305 112.194 114.554 -0.091 0.000 3.055 198 T HA -0.094 4.256 4.350 0.000 0.000 0.265 198 T C 1.230 175.892 174.700 -0.064 0.000 1.111 198 T CA 0.774 62.819 62.100 -0.092 0.000 1.118 198 T CB -0.237 68.551 68.868 -0.133 0.000 0.909 198 T HN 0.501 nan 8.240 nan 0.000 0.501 199 R N 0.362 120.838 120.500 -0.039 0.000 3.989 199 R HA -0.154 4.186 4.340 0.000 0.000 0.377 199 R C -0.238 176.049 176.300 -0.021 0.000 1.158 199 R CA 1.297 57.386 56.100 -0.018 0.000 1.035 199 R CB -1.856 28.427 30.300 -0.028 0.000 1.557 199 R HN 0.711 nan 8.270 nan 0.000 0.551 200 R N -0.700 119.769 120.500 -0.053 0.000 2.774 200 R HA 0.777 5.117 4.340 0.000 0.000 0.272 200 R C -0.721 175.502 176.300 -0.129 0.000 1.000 200 R CA -0.623 55.435 56.100 -0.070 0.000 0.906 200 R CB 1.270 31.511 30.300 -0.100 0.000 1.227 200 R HN 0.041 nan 8.270 nan 0.000 0.468 201 A N 1.538 124.255 122.820 -0.171 0.000 2.540 201 A HA 0.051 4.371 4.320 0.000 0.000 0.239 201 A C 0.932 178.270 177.584 -0.409 0.000 1.061 201 A CA -0.399 51.472 52.037 -0.276 0.000 0.758 201 A CB 0.147 18.834 19.000 -0.523 0.000 0.991 201 A HN 0.734 nan 8.150 nan 0.000 0.502 202 L N 2.027 122.958 121.223 -0.488 0.000 2.027 202 L HA 0.101 4.441 4.340 0.000 0.000 0.206 202 L C 0.226 176.529 176.870 -0.946 0.000 1.074 202 L CA 1.921 56.274 54.840 -0.812 0.000 0.745 202 L CB -0.399 41.007 42.059 -1.087 0.000 0.898 202 L HN 0.619 nan 8.230 nan 0.000 0.433 203 F N 0.703 120.476 119.950 -0.296 0.000 2.550 203 F HA 0.403 4.930 4.527 0.000 0.000 0.348 203 F C -2.128 173.323 175.800 -0.581 0.000 1.219 203 F CA -2.624 55.196 58.000 -0.300 0.000 1.203 203 F CB 0.176 39.108 39.000 -0.112 0.000 1.436 203 F HN -0.000 nan 8.300 nan 0.000 0.541 204 P HA 0.161 nan 4.420 nan 0.000 0.225 204 P C 0.715 177.619 177.300 -0.660 0.000 1.813 204 P CA 0.234 62.390 63.100 -1.573 0.000 1.013 204 P CB 0.332 31.195 31.700 -1.396 0.000 1.961 205 G N 1.844 110.485 108.800 -0.265 0.000 2.636 205 G HA2 0.172 4.132 3.960 0.000 0.000 0.246 205 G HA3 0.172 4.132 3.960 0.000 0.000 0.246 205 G C 0.099 175.123 174.900 0.206 0.000 1.216 205 G CA -0.372 44.736 45.100 0.014 0.000 0.854 205 G HN 0.303 nan 8.290 nan 0.000 0.572 206 D N -2.405 118.066 120.400 0.118 0.000 2.540 206 D HA 0.240 4.880 4.640 0.000 0.000 0.229 206 D C 0.440 176.773 176.300 0.055 0.000 1.250 206 D CA 0.162 54.240 54.000 0.129 0.000 0.817 206 D CB 0.440 41.308 40.800 0.113 0.000 1.060 206 D HN 0.515 nan 8.370 nan 0.000 0.508 207 S N -1.612 114.098 115.700 0.017 0.000 2.588 207 S HA 0.331 4.801 4.470 0.000 0.000 0.269 207 S C 0.437 174.995 174.600 -0.069 0.000 1.157 207 S CA -0.887 57.296 58.200 -0.028 0.000 0.824 207 S CB 2.002 65.170 63.200 -0.054 0.000 1.126 207 S HN -0.152 nan 8.310 nan 0.000 0.464 208 E N 0.005 120.154 120.200 -0.084 0.000 2.070 208 E HA -0.167 4.183 4.350 0.000 0.000 0.197 208 E C 1.615 178.079 176.600 -0.226 0.000 1.004 208 E CA 1.676 58.005 56.400 -0.120 0.000 0.805 208 E CB -0.241 29.404 29.700 -0.091 0.000 0.744 208 E HN 0.599 nan 8.360 nan 0.000 0.451 209 I N 1.114 121.512 120.570 -0.287 0.000 2.252 209 I HA -0.251 3.919 4.170 0.000 0.000 0.245 209 I C 1.941 177.669 176.117 -0.650 0.000 1.102 209 I CA 1.590 62.564 61.300 -0.543 0.000 1.385 209 I CB -0.050 37.634 38.000 -0.526 0.000 1.064 209 I HN 0.034 nan 8.210 nan 0.000 0.414 210 D N -0.591 119.599 120.400 -0.349 0.000 2.144 210 D HA -0.269 4.371 4.640 0.000 0.000 0.199 210 D C 2.141 178.348 176.300 -0.154 0.000 0.984 210 D CA 1.243 55.122 54.000 -0.202 0.000 0.834 210 D CB -0.077 40.677 40.800 -0.078 0.000 0.955 210 D HN 0.367 nan 8.370 nan 0.000 0.465 211 Q N -0.147 119.562 119.800 -0.152 0.000 2.050 211 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 211 Q C 2.126 177.983 176.000 -0.239 0.000 0.980 211 Q CA 1.039 56.768 55.803 -0.124 0.000 0.840 211 Q CB -0.630 28.065 28.738 -0.071 0.000 0.898 211 Q HN 0.341 nan 8.270 nan 0.000 0.424 212 L N -0.375 120.641 121.223 -0.345 0.000 2.012 212 L HA -0.170 4.170 4.340 0.000 0.000 0.210 212 L C 1.982 178.556 176.870 -0.495 0.000 1.073 212 L CA 1.932 56.455 54.840 -0.528 0.000 0.748 212 L CB -0.928 40.789 42.059 -0.569 0.000 0.891 212 L HN 0.314 nan 8.230 nan 0.000 0.431 213 F N 0.795 120.533 119.950 -0.354 0.000 2.216 213 F HA -0.112 4.415 4.527 0.000 0.000 0.300 213 F C 2.782 178.527 175.800 -0.093 0.000 1.085 213 F CA 0.823 58.715 58.000 -0.179 0.000 1.326 213 F CB -0.886 38.089 39.000 -0.043 0.000 1.027 213 F HN 0.215 nan 8.300 nan 0.000 0.497 214 R N -0.001 120.539 120.500 0.066 0.000 2.148 214 R HA -0.088 4.252 4.340 0.000 0.000 0.227 214 R C 2.177 178.460 176.300 -0.029 0.000 1.103 214 R CA 1.202 57.341 56.100 0.066 0.000 0.983 214 R CB -0.559 29.797 30.300 0.093 0.000 0.874 214 R HN 0.303 nan 8.270 nan 0.000 0.451 215 I N 0.309 120.713 120.570 -0.276 0.000 2.193 215 I HA -0.242 3.928 4.170 0.000 0.000 0.240 215 I C 1.920 178.107 176.117 0.116 0.000 1.084 215 I CA 1.093 62.129 61.300 -0.438 0.000 1.365 215 I CB -0.319 37.396 38.000 -0.475 0.000 1.064 215 I HN -0.054 nan 8.210 nan 0.000 0.410 216 F N 1.682 121.692 119.950 0.099 0.000 2.063 216 F HA -0.270 4.257 4.527 0.000 0.000 0.298 216 F C 2.722 178.579 175.800 0.094 0.000 1.109 216 F CA 1.453 59.542 58.000 0.148 0.000 1.212 216 F CB -1.393 37.673 39.000 0.110 0.000 0.973 216 F HN 0.061 nan 8.300 nan 0.000 0.480 217 R N -0.827 119.832 120.500 0.265 0.000 2.117 217 R HA -0.157 4.183 4.340 0.000 0.000 0.243 217 R C 1.937 178.304 176.300 0.112 0.000 1.143 217 R CA 1.986 58.172 56.100 0.144 0.000 0.968 217 R CB -0.983 29.382 30.300 0.109 0.000 0.863 217 R HN 0.293 nan 8.270 nan 0.000 0.444 218 T N 0.446 115.086 114.554 0.143 0.000 3.031 218 T HA 0.167 4.517 4.350 0.000 0.000 0.254 218 T C 1.784 176.514 174.700 0.051 0.000 1.060 218 T CA 0.460 62.607 62.100 0.080 0.000 1.135 218 T CB 0.267 69.257 68.868 0.204 0.000 0.896 218 T HN 0.093 nan 8.240 nan 0.000 0.472 219 L N -0.034 121.293 121.223 0.172 0.000 2.425 219 L HA 0.431 4.771 4.340 0.000 0.000 0.215 219 L C 1.049 178.107 176.870 0.313 0.000 1.065 219 L CA 0.077 55.054 54.840 0.229 0.000 0.842 219 L CB 0.103 42.248 42.059 0.142 0.000 1.033 219 L HN 0.401 nan 8.230 nan 0.000 0.474 220 G N 0.531 109.502 108.800 0.285 0.000 2.944 220 G HA2 -0.067 3.893 3.960 0.000 0.000 0.471 220 G HA3 -0.067 3.893 3.960 0.000 0.000 0.471 220 G C -0.372 174.506 174.900 -0.038 0.000 1.388 220 G CA -0.813 44.371 45.100 0.140 0.000 1.087 220 G HN -0.143 nan 8.290 nan 0.000 0.596 249 S N 0.329 116.076 115.700 0.079 0.000 2.442 249 S HA -0.130 4.340 4.470 0.000 0.000 0.236 249 S C 1.908 176.482 174.600 -0.044 0.000 1.007 249 S CA 1.121 59.330 58.200 0.015 0.000 0.965 249 S CB -0.128 63.084 63.200 0.019 0.000 0.773 249 S HN 0.205 nan 8.310 nan 0.000 0.504 250 K N 1.175 121.536 120.400 -0.066 0.000 2.076 250 K HA 0.126 4.446 4.320 0.000 0.000 0.204 250 K C 2.242 178.753 176.600 -0.148 0.000 1.051 250 K CA 1.027 57.259 56.287 -0.091 0.000 0.949 250 K CB -1.238 31.217 32.500 -0.075 0.000 0.726 250 K HN 0.352 nan 8.250 nan 0.000 0.443 251 V N 1.640 121.418 119.914 -0.228 0.000 2.223 251 V HA -0.226 3.894 4.120 0.000 0.000 0.253 251 V C 1.332 177.262 176.094 -0.273 0.000 1.061 251 V CA 1.592 63.689 62.300 -0.337 0.000 1.035 251 V CB -0.456 30.969 31.823 -0.662 0.000 0.653 251 V HN 0.008 nan 8.190 nan 0.000 0.454 252 V N 1.081 120.854 119.914 -0.234 0.000 2.340 252 V HA 0.259 4.379 4.120 0.000 0.000 0.277 252 V C -1.592 174.415 176.094 -0.145 0.000 1.017 252 V CA -0.960 61.213 62.300 -0.212 0.000 0.820 252 V CB 1.160 32.815 31.823 -0.280 0.000 1.028 252 V HN 0.311 nan 8.190 nan 0.000 0.436 253 P HA -0.030 nan 4.420 nan 0.000 0.211 253 P C -1.336 175.925 177.300 -0.064 0.000 1.179 253 P CA 1.422 64.475 63.100 -0.079 0.000 0.910 253 P CB -0.821 30.836 31.700 -0.072 0.000 0.785 254 P HA 0.019 nan 4.420 nan 0.000 0.244 254 P C -0.150 177.131 177.300 -0.032 0.000 1.211 254 P CA 0.472 63.548 63.100 -0.040 0.000 0.760 254 P CB -0.269 31.409 31.700 -0.036 0.000 0.961 255 L N 0.307 121.495 121.223 -0.058 0.000 2.295 255 L HA 0.290 4.630 4.340 0.000 0.000 0.285 255 L C 0.354 177.214 176.870 -0.016 0.000 1.035 255 L CA -0.625 54.182 54.840 -0.056 0.000 0.806 255 L CB 0.553 42.511 42.059 -0.168 0.000 1.214 255 L HN -0.220 nan 8.230 nan 0.000 0.426 256 D N 2.355 122.775 120.400 0.034 0.000 2.325 256 D HA -0.082 4.558 4.640 0.000 0.000 0.237 256 D C 0.904 177.227 176.300 0.039 0.000 1.328 256 D CA 0.038 54.071 54.000 0.055 0.000 0.918 256 D CB 0.548 41.416 40.800 0.114 0.000 1.156 256 D HN 0.628 nan 8.370 nan 0.000 0.485 257 E N -0.335 119.897 120.200 0.053 0.000 2.110 257 E HA -0.196 4.154 4.350 0.000 0.000 0.193 257 E C 0.908 177.552 176.600 0.074 0.000 0.988 257 E CA 1.025 57.455 56.400 0.050 0.000 0.804 257 E CB 0.219 29.948 29.700 0.049 0.000 0.745 257 E HN 0.277 nan 8.360 nan 0.000 0.458 258 D N -0.541 119.936 120.400 0.128 0.000 2.077 258 D HA -0.093 4.547 4.640 0.000 0.000 0.196 258 D C 1.811 178.169 176.300 0.096 0.000 0.986 258 D CA 1.352 55.488 54.000 0.226 0.000 0.829 258 D CB -0.777 40.218 40.800 0.326 0.000 0.983 258 D HN 0.310 nan 8.370 nan 0.000 0.453 259 G N 0.852 109.628 108.800 -0.039 0.000 2.553 259 G HA2 -0.338 3.622 3.960 0.000 0.000 0.218 259 G HA3 -0.338 3.622 3.960 0.000 0.000 0.218 259 G C 1.715 176.457 174.900 -0.265 0.000 1.195 259 G CA 0.954 45.779 45.100 -0.458 0.000 0.779 259 G HN 0.242 nan 8.290 nan 0.000 0.577 260 R N -0.021 120.402 120.500 -0.129 0.000 2.105 260 R HA -0.069 4.271 4.340 0.000 0.000 0.239 260 R C 2.952 179.184 176.300 -0.113 0.000 1.135 260 R CA 1.411 57.473 56.100 -0.064 0.000 0.967 260 R CB -0.356 29.958 30.300 0.024 0.000 0.861 260 R HN 0.448 nan 8.270 nan 0.000 0.442 261 S N 0.655 116.311 115.700 -0.073 0.000 2.371 261 S HA -0.098 4.372 4.470 0.000 0.000 0.224 261 S C 1.880 176.442 174.600 -0.064 0.000 1.029 261 S CA 0.802 58.980 58.200 -0.036 0.000 0.978 261 S CB -0.139 63.144 63.200 0.138 0.000 0.833 261 S HN 0.230 nan 8.310 nan 0.000 0.466 262 L N 1.674 122.732 121.223 -0.274 0.000 1.989 262 L HA 0.008 4.348 4.340 0.000 0.000 0.211 262 L C 2.234 179.037 176.870 -0.111 0.000 1.071 262 L CA 1.964 56.533 54.840 -0.452 0.000 0.749 262 L CB -1.159 40.407 42.059 -0.822 0.000 0.890 262 L HN 0.448 nan 8.230 nan 0.000 0.431 263 L N -0.329 120.883 121.223 -0.018 0.000 2.021 263 L HA -0.291 4.049 4.340 0.000 0.000 0.215 263 L C 2.761 179.644 176.870 0.022 0.000 1.074 263 L CA 2.463 57.334 54.840 0.053 0.000 0.760 263 L CB -0.969 41.059 42.059 -0.052 0.000 0.889 263 L HN 0.641 nan 8.230 nan 0.000 0.433 264 S N -1.733 113.867 115.700 -0.167 0.000 2.382 264 S HA -0.263 4.207 4.470 0.000 0.000 0.228 264 S C 1.876 176.410 174.600 -0.110 0.000 1.027 264 S CA 1.331 59.283 58.200 -0.413 0.000 0.991 264 S CB -0.685 61.865 63.200 -1.083 0.000 0.823 264 S HN 0.657 nan 8.310 nan 0.000 0.469 265 Q N 0.359 120.151 119.800 -0.013 0.000 2.230 265 Q HA 0.178 4.518 4.340 0.000 0.000 0.202 265 Q C 2.144 178.235 176.000 0.152 0.000 0.963 265 Q CA 1.124 57.005 55.803 0.131 0.000 0.866 265 Q CB -0.315 28.505 28.738 0.136 0.000 0.931 265 Q HN 0.601 nan 8.270 nan 0.000 0.452 266 M N -0.220 119.435 119.600 0.092 0.000 2.419 266 M HA -0.044 4.436 4.480 0.000 0.000 0.264 266 M C 0.715 177.044 176.300 0.049 0.000 1.082 266 M CA 1.000 56.354 55.300 0.091 0.000 1.119 266 M CB 0.429 33.071 32.600 0.069 0.000 1.398 266 M HN 0.111 nan 8.290 nan 0.000 0.453 267 L N -1.114 120.112 121.223 0.004 0.000 3.062 267 L HA 0.228 4.568 4.340 0.000 0.000 0.255 267 L C 0.007 176.986 176.870 0.182 0.000 1.274 267 L CA -0.481 54.282 54.840 -0.129 0.000 1.047 267 L CB -0.720 41.138 42.059 -0.335 0.000 1.402 267 L HN 0.127 nan 8.230 nan 0.000 0.550 268 H N -1.341 117.843 119.070 0.190 0.000 2.815 268 H HA 0.010 4.566 4.556 0.000 0.000 0.350 268 H C 0.607 176.111 175.328 0.293 0.000 1.080 268 H CA 0.419 56.589 56.048 0.204 0.000 1.433 268 H CB 0.884 30.753 29.762 0.179 0.000 1.432 268 H HN 0.074 nan 8.280 nan 0.000 0.592 269 Y N 0.709 121.259 120.300 0.416 0.000 2.133 269 Y HA -0.165 4.385 4.550 0.000 0.000 0.287 269 Y C 1.346 177.411 175.900 0.274 0.000 1.134 269 Y CA 1.418 59.707 58.100 0.315 0.000 1.133 269 Y CB -0.001 38.589 38.460 0.217 0.000 0.987 269 Y HN 0.643 nan 8.280 nan 0.000 0.502 270 D N 0.803 121.518 120.400 0.526 0.000 2.382 270 D HA 0.008 4.648 4.640 0.000 0.000 0.259 270 D C -1.957 174.463 176.300 0.200 0.000 1.224 270 D CA -1.574 52.598 54.000 0.287 0.000 0.894 270 D CB 1.320 42.250 40.800 0.216 0.000 1.127 270 D HN 0.069 nan 8.370 nan 0.000 0.487 271 P HA -0.073 nan 4.420 nan 0.000 0.217 271 P C 0.988 178.329 177.300 0.068 0.000 1.150 271 P CA 0.592 63.769 63.100 0.129 0.000 0.832 271 P CB 0.350 32.117 31.700 0.112 0.000 0.787 272 N N -0.332 118.392 118.700 0.042 0.000 2.364 272 N HA -0.113 4.627 4.740 0.000 0.000 0.183 272 N C 1.355 176.844 175.510 -0.034 0.000 1.022 272 N CA 1.057 54.112 53.050 0.008 0.000 0.883 272 N CB -0.198 38.296 38.487 0.011 0.000 0.965 272 N HN 0.319 nan 8.380 nan 0.000 0.438 273 K N 0.246 120.582 120.400 -0.107 0.000 2.242 273 K HA 0.087 4.407 4.320 0.000 0.000 0.200 273 K C 0.739 177.191 176.600 -0.246 0.000 1.050 273 K CA -0.277 55.847 56.287 -0.272 0.000 0.981 273 K CB 0.430 32.559 32.500 -0.618 0.000 0.795 273 K HN 0.030 nan 8.250 nan 0.000 0.477 274 R N 2.250 122.692 120.500 -0.097 0.000 2.523 274 R HA -0.031 4.309 4.340 0.000 0.000 0.281 274 R C 0.061 176.412 176.300 0.084 0.000 0.969 274 R CA 0.022 56.179 56.100 0.096 0.000 1.093 274 R CB 0.067 30.495 30.300 0.213 0.000 0.917 274 R HN 0.130 nan 8.270 nan 0.000 0.408 275 I N 3.293 123.933 120.570 0.117 0.000 2.752 275 I HA -0.082 4.088 4.170 0.000 0.000 0.287 275 I C 0.352 176.549 176.117 0.132 0.000 1.188 275 I CA 0.545 61.917 61.300 0.121 0.000 1.427 275 I CB 0.744 38.832 38.000 0.146 0.000 1.365 275 I HN 0.768 nan 8.210 nan 0.000 0.585 276 S N 5.888 121.662 115.700 0.123 0.000 2.601 276 S HA 0.416 4.886 4.470 0.000 0.000 0.271 276 S C 1.069 175.759 174.600 0.149 0.000 1.305 276 S CA -0.187 58.096 58.200 0.138 0.000 1.022 276 S CB 1.719 64.988 63.200 0.115 0.000 0.940 276 S HN 0.836 nan 8.310 nan 0.000 0.525 277 A N 2.725 125.647 122.820 0.170 0.000 1.883 277 A HA -0.120 4.200 4.320 0.000 0.000 0.217 277 A C 2.222 179.857 177.584 0.085 0.000 1.186 277 A CA 1.768 53.874 52.037 0.115 0.000 0.624 277 A CB -0.992 18.057 19.000 0.082 0.000 0.822 277 A HN 0.937 nan 8.150 nan 0.000 0.444 278 K N -0.669 119.788 120.400 0.095 0.000 2.015 278 K HA -0.222 4.098 4.320 0.000 0.000 0.216 278 K C 2.267 178.924 176.600 0.094 0.000 1.052 278 K CA 1.620 57.954 56.287 0.077 0.000 0.937 278 K CB -0.365 32.183 32.500 0.080 0.000 0.719 278 K HN 0.446 nan 8.250 nan 0.000 0.446 279 A N 0.713 123.601 122.820 0.114 0.000 1.930 279 A HA -0.055 4.265 4.320 0.000 0.000 0.217 279 A C 2.224 179.926 177.584 0.196 0.000 1.175 279 A CA 1.716 53.835 52.037 0.135 0.000 0.627 279 A CB -0.523 18.551 19.000 0.124 0.000 0.815 279 A HN 0.450 nan 8.150 nan 0.000 0.443 280 A N -0.289 122.656 122.820 0.208 0.000 2.024 280 A HA -0.029 4.291 4.320 0.000 0.000 0.220 280 A C 2.037 179.847 177.584 0.378 0.000 1.164 280 A CA 1.376 53.595 52.037 0.304 0.000 0.643 280 A CB -0.546 18.600 19.000 0.245 0.000 0.806 280 A HN 0.486 nan 8.150 nan 0.000 0.451 281 L N -1.216 120.118 121.223 0.185 0.000 2.217 281 L HA -0.075 4.265 4.340 0.000 0.000 0.211 281 L C 2.376 179.410 176.870 0.273 0.000 1.107 281 L CA 0.786 55.692 54.840 0.109 0.000 0.783 281 L CB -0.203 41.846 42.059 -0.017 0.000 0.919 281 L HN 0.394 nan 8.230 nan 0.000 0.442 282 A N -2.007 120.967 122.820 0.257 0.000 2.411 282 A HA 0.013 4.333 4.320 0.000 0.000 0.251 282 A C 0.410 178.158 177.584 0.273 0.000 1.317 282 A CA -0.192 51.981 52.037 0.227 0.000 0.904 282 A CB -0.761 18.327 19.000 0.147 0.000 0.993 282 A HN 0.250 nan 8.150 nan 0.000 0.504 283 H N 0.748 120.023 119.070 0.342 0.000 2.487 283 H HA 0.217 4.773 4.556 0.000 0.000 0.333 283 H C -1.731 173.744 175.328 0.246 0.000 1.114 283 H CA -1.693 54.526 56.048 0.286 0.000 1.310 283 H CB 1.651 31.602 29.762 0.314 0.000 1.462 283 H HN 0.038 nan 8.280 nan 0.000 0.516 284 P HA -0.241 nan 4.420 nan 0.000 0.218 284 P C 1.502 178.932 177.300 0.217 0.000 1.150 284 P CA 1.088 64.243 63.100 0.092 0.000 0.841 284 P CB -0.222 31.462 31.700 -0.027 0.000 0.784 285 F N -0.344 119.772 119.950 0.277 0.000 2.236 285 F HA -0.162 4.365 4.527 0.000 0.000 0.302 285 F C 1.620 177.266 175.800 -0.258 0.000 1.073 285 F CA 1.312 59.259 58.000 -0.088 0.000 1.336 285 F CB -0.758 38.014 39.000 -0.380 0.000 1.040 285 F HN -0.224 nan 8.300 nan 0.000 0.507 286 F N 0.162 120.099 119.950 -0.022 0.000 2.765 286 F HA 0.102 4.629 4.527 0.000 0.000 0.302 286 F C 2.112 177.744 175.800 -0.279 0.000 1.111 286 F CA 0.109 57.960 58.000 -0.249 0.000 1.359 286 F CB -0.850 38.093 39.000 -0.094 0.000 1.097 286 F HN -0.009 nan 8.300 nan 0.000 0.577 287 Q N 0.551 120.333 119.800 -0.031 0.000 2.045 287 Q HA -0.247 4.093 4.340 0.000 0.000 0.206 287 Q C 1.034 176.975 176.000 -0.099 0.000 0.991 287 Q CA 2.064 57.840 55.803 -0.045 0.000 0.851 287 Q CB -0.393 28.331 28.738 -0.023 0.000 0.911 287 Q HN 0.492 nan 8.270 nan 0.000 0.418 288 D N -0.574 119.746 120.400 -0.134 0.000 2.370 288 D HA 0.057 4.697 4.640 0.000 0.000 0.230 288 D C -0.065 176.129 176.300 -0.176 0.000 1.143 288 D CA -0.191 53.729 54.000 -0.133 0.000 0.834 288 D CB 0.092 40.826 40.800 -0.110 0.000 0.944 288 D HN -0.079 nan 8.370 nan 0.000 0.504 289 V N 1.408 121.178 119.914 -0.239 0.000 2.599 289 V HA 0.224 4.344 4.120 0.000 0.000 0.300 289 V C 0.504 176.473 176.094 -0.209 0.000 1.034 289 V CA 0.769 62.897 62.300 -0.288 0.000 1.115 289 V CB 0.452 31.945 31.823 -0.549 0.000 0.934 289 V HN 0.609 nan 8.190 nan 0.000 0.485 290 T N 3.364 117.834 114.554 -0.140 0.000 2.883 290 T HA 0.506 4.856 4.350 0.000 0.000 0.284 290 T C -0.414 174.260 174.700 -0.043 0.000 1.041 290 T CA -0.922 61.129 62.100 -0.082 0.000 1.007 290 T CB 1.519 70.350 68.868 -0.062 0.000 1.220 290 T HN 0.604 nan 8.240 nan 0.000 0.552 291 K N 2.013 122.402 120.400 -0.019 0.000 2.432 291 K HA 0.436 4.756 4.320 0.000 0.000 0.226 291 K C -2.531 174.052 176.600 -0.029 0.000 1.057 291 K CA -1.830 54.455 56.287 -0.003 0.000 1.034 291 K CB 0.016 32.530 32.500 0.024 0.000 1.561 291 K HN 0.400 nan 8.250 nan 0.000 0.492 292 P HA 0.027 nan 4.420 nan 0.000 0.272 292 P C -0.639 176.607 177.300 -0.090 0.000 1.223 292 P CA -0.571 62.488 63.100 -0.069 0.000 0.784 292 P CB 0.908 32.555 31.700 -0.088 0.000 0.923 293 V N 4.524 124.397 119.914 -0.069 0.000 2.583 293 V HA 0.243 4.363 4.120 0.000 0.000 0.287 293 V C -1.620 174.377 176.094 -0.163 0.000 1.051 293 V CA -1.081 61.170 62.300 -0.081 0.000 1.010 293 V CB 0.591 32.392 31.823 -0.036 0.000 0.988 293 V HN 0.684 nan 8.190 nan 0.000 0.478 294 P HA 0.292 nan 4.420 nan 0.000 0.278 294 P C -0.945 176.205 177.300 -0.251 0.000 1.258 294 P CA -0.504 62.371 63.100 -0.374 0.000 0.811 294 P CB 0.537 32.017 31.700 -0.367 0.000 1.063 295 H N 1.285 120.460 119.070 0.176 0.000 2.820 295 H HA 0.319 4.875 4.556 0.000 0.000 0.248 295 H C 0.431 175.876 175.328 0.195 0.000 1.714 295 H CA -0.235 55.904 56.048 0.151 0.000 1.334 295 H CB -0.677 29.164 29.762 0.132 0.000 1.693 295 H HN 0.216 nan 8.280 nan 0.000 0.548 296 L N 0.000 121.321 121.223 0.164 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.925 54.840 0.141 0.000 0.813 296 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502