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 3h77_1_B DATA FIRST_RESID -8 DATA SEQUENCE RGSENLYFQG NPILAGLGFS LPKRQVSNHD LVGRINTSDE FIVERTGVRT DATA SEQUENCE RYHVEPEQAV SALMVPAARQ AIEAAGLLPE DIDLLLVNTL SPDHHDPSQA DATA SEQUENCE CLIQPLLGLR HIPVLDIRAQ XSGLLYGLQM ARGQILAGLA RHVLVVCGEV DATA SEQUENCE LSKRMDCSDR GRNLSILLGD GAGAVVVSAG ESLEDGLLDL RLGADGNYFD DATA SEQUENCE LLMTAAPGSA SPTFLDENVL REGGGEFLMR GRPMFEHASQ TLVRIAGEML DATA SEQUENCE AAHELTLDDI DHVICHQPNL RILDAVQEQL GIPQHKFAVT VDRLGNMASA DATA SEQUENCE STPVTLAMFW PDIQPGQRVL VLTYGSGATW GAALYRKP 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -8 R C 0.000 176.290 176.300 -0.016 0.000 0.893 -8 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 -8 R CB 0.000 30.293 30.300 -0.013 0.000 0.687 -7 G N 1.002 109.791 108.800 -0.018 0.000 3.332 -7 G HA2 0.475 4.456 3.960 0.035 0.000 0.300 -7 G HA3 0.475 4.456 3.960 0.035 0.000 0.300 -7 G C -0.998 173.887 174.900 -0.026 0.000 2.973 -7 G CA -0.158 44.927 45.100 -0.025 0.000 0.684 -7 G HN 0.627 nan 8.290 nan 0.000 0.317 -6 S N -0.415 115.267 115.700 -0.030 0.000 2.773 -6 S HA -0.120 4.371 4.470 0.035 0.000 0.857 -6 S C -0.095 174.470 174.600 -0.057 0.000 0.844 -6 S CA -0.445 57.733 58.200 -0.037 0.000 1.519 -6 S CB -0.187 62.992 63.200 -0.035 0.000 1.092 -6 S HN 0.833 nan 8.310 nan 0.000 0.219 -5 E N 1.942 122.106 120.200 -0.060 0.000 2.392 -5 E HA 0.103 4.474 4.350 0.035 0.000 0.264 -5 E C 0.205 176.719 176.600 -0.144 0.000 1.024 -5 E CA -0.521 55.829 56.400 -0.082 0.000 0.903 -5 E CB 0.394 30.060 29.700 -0.058 0.000 0.963 -5 E HN 0.389 nan 8.360 nan 0.000 0.432 -4 N N 2.677 121.235 118.700 -0.237 0.000 2.475 -4 N HA 0.044 4.805 4.740 0.035 0.000 0.267 -4 N C -0.589 174.663 175.510 -0.430 0.000 1.169 -4 N CA 0.229 52.994 53.050 -0.474 0.000 0.947 -4 N CB 0.574 38.493 38.487 -0.947 0.000 1.061 -4 N HN 0.373 nan 8.380 nan 0.000 0.466 -3 L N 4.813 125.842 121.223 -0.324 0.000 2.360 -3 L HA 0.335 4.696 4.340 0.035 0.000 0.265 -3 L C -0.733 176.105 176.870 -0.054 0.000 1.066 -3 L CA -0.519 54.236 54.840 -0.141 0.000 0.929 -3 L CB -0.304 41.712 42.059 -0.073 0.000 1.306 -3 L HN 0.606 nan 8.230 nan 0.000 0.434 -2 Y N -0.565 119.748 120.300 0.021 0.000 2.715 -2 Y HA 0.470 5.041 4.550 0.035 0.000 0.331 -2 Y C 0.088 176.029 175.900 0.069 0.000 1.197 -2 Y CA -1.749 56.318 58.100 -0.055 0.000 1.079 -2 Y CB 0.829 39.189 38.460 -0.167 0.000 1.298 -2 Y HN 0.191 nan 8.280 nan 0.000 0.477 -1 F N 0.176 120.222 119.950 0.159 0.000 3.048 -1 F HA -0.237 4.312 4.527 0.036 0.000 0.269 -1 F C 0.102 175.939 175.800 0.061 0.000 0.960 -1 F CA 0.376 58.399 58.000 0.038 0.000 0.909 -1 F CB -1.404 37.562 39.000 -0.056 0.000 0.837 -1 F HN 0.461 nan 8.300 nan 0.000 0.768 0 Q N 0.713 120.607 119.800 0.157 0.000 2.332 0 Q HA 0.444 4.806 4.340 0.035 0.000 0.263 0 Q C 0.948 177.000 176.000 0.087 0.000 0.979 0 Q CA 0.684 56.554 55.803 0.111 0.000 0.885 0 Q CB 1.098 29.876 28.738 0.067 0.000 1.218 0 Q HN 0.414 nan 8.270 nan 0.000 0.405 1 G N 2.386 111.230 108.800 0.074 0.000 2.580 1 G HA2 0.140 4.122 3.960 0.035 0.000 0.278 1 G HA3 0.140 4.122 3.960 0.035 0.000 0.278 1 G C 0.002 174.923 174.900 0.035 0.000 1.212 1 G CA -0.618 44.513 45.100 0.051 0.000 0.939 1 G HN 0.529 nan 8.290 nan 0.000 0.513 2 N N 0.926 119.636 118.700 0.017 0.000 2.513 2 N HA 0.210 4.971 4.740 0.035 0.000 0.268 2 N C -2.403 173.126 175.510 0.032 0.000 1.180 2 N CA -0.857 52.200 53.050 0.013 0.000 0.948 2 N CB 0.991 39.464 38.487 -0.023 0.000 1.083 2 N HN 0.138 nan 8.380 nan 0.000 0.455 3 P HA 0.036 nan 4.420 nan 0.000 0.267 3 P C -0.185 177.204 177.300 0.147 0.000 1.201 3 P CA 0.219 63.368 63.100 0.083 0.000 0.775 3 P CB 0.476 32.223 31.700 0.077 0.000 0.854 4 I N -1.677 119.003 120.570 0.182 0.000 2.846 4 I HA 0.462 4.653 4.170 0.035 0.000 0.307 4 I C -0.743 175.529 176.117 0.260 0.000 1.053 4 I CA -1.286 60.202 61.300 0.312 0.000 1.050 4 I CB 1.588 39.741 38.000 0.254 0.000 1.239 4 I HN 0.012 nan 8.210 nan 0.000 0.439 5 L N 4.307 125.696 121.223 0.276 0.000 2.334 5 L HA 0.366 4.727 4.340 0.035 0.000 0.286 5 L C 1.295 178.178 176.870 0.020 0.000 1.108 5 L CA -0.267 54.553 54.840 -0.034 0.000 0.875 5 L CB 1.168 42.962 42.059 -0.442 0.000 1.246 5 L HN 0.952 nan 8.230 nan 0.000 0.439 6 A N 2.962 125.801 122.820 0.031 0.000 2.016 6 A HA 0.354 4.695 4.320 0.035 0.000 0.217 6 A C 1.045 178.628 177.584 -0.001 0.000 1.162 6 A CA 0.948 53.023 52.037 0.064 0.000 0.662 6 A CB 0.062 19.114 19.000 0.086 0.000 0.812 6 A HN 0.706 nan 8.150 nan 0.000 0.450 7 G N -1.348 107.393 108.800 -0.099 0.000 2.732 7 G HA2 0.532 4.513 3.960 0.035 0.000 0.296 7 G HA3 0.532 4.513 3.960 0.035 0.000 0.296 7 G C -1.675 173.088 174.900 -0.228 0.000 1.448 7 G CA -0.488 44.534 45.100 -0.130 0.000 0.911 7 G HN 0.155 nan 8.290 nan 0.000 0.528 8 L N 0.239 121.313 121.223 -0.249 0.000 2.371 8 L HA 0.984 5.345 4.340 0.035 0.000 0.262 8 L C 0.532 177.344 176.870 -0.096 0.000 1.006 8 L CA -0.347 54.346 54.840 -0.245 0.000 0.818 8 L CB 2.585 44.377 42.059 -0.445 0.000 1.354 8 L HN 1.033 nan 8.230 nan 0.000 0.415 9 G N 0.459 109.242 108.800 -0.028 0.000 2.698 9 G HA2 0.728 4.709 3.960 0.035 0.000 0.293 9 G HA3 0.728 4.709 3.960 0.035 0.000 0.293 9 G C -1.957 173.018 174.900 0.125 0.000 1.437 9 G CA -0.491 44.614 45.100 0.008 0.000 0.852 9 G HN 0.570 nan 8.290 nan 0.000 0.499 10 F N -1.026 118.894 119.950 -0.049 0.000 2.668 10 F HA 0.893 5.441 4.527 0.035 0.000 0.309 10 F C -0.690 175.085 175.800 -0.041 0.000 1.117 10 F CA -1.381 56.595 58.000 -0.040 0.000 0.951 10 F CB 2.064 41.045 39.000 -0.032 0.000 1.323 10 F HN 0.689 nan 8.300 nan 0.000 0.451 11 S N 2.191 117.940 115.700 0.081 0.000 2.572 11 S HA 0.792 5.283 4.470 0.035 0.000 0.274 11 S C -1.715 172.937 174.600 0.087 0.000 1.150 11 S CA -0.560 57.623 58.200 -0.029 0.000 0.944 11 S CB 1.048 64.218 63.200 -0.050 0.000 1.071 11 S HN 0.793 nan 8.310 nan 0.000 0.479 12 L N 4.446 125.696 121.223 0.045 0.000 2.354 12 L HA 0.622 4.983 4.340 0.035 0.000 0.269 12 L C -2.159 174.719 176.870 0.013 0.000 1.005 12 L CA -2.440 52.410 54.840 0.017 0.000 0.819 12 L CB 2.042 44.013 42.059 -0.148 0.000 1.311 12 L HN 0.478 nan 8.230 nan 0.000 0.423 13 P HA 0.087 nan 4.420 nan 0.000 0.270 13 P C -0.046 177.351 177.300 0.161 0.000 1.223 13 P CA -0.416 62.762 63.100 0.130 0.000 0.785 13 P CB 0.627 32.446 31.700 0.198 0.000 0.923 14 K N 0.674 121.159 120.400 0.142 0.000 2.062 14 K HA -0.087 4.254 4.320 0.035 0.000 0.205 14 K C 0.975 177.724 176.600 0.248 0.000 1.051 14 K CA 0.958 57.337 56.287 0.154 0.000 0.941 14 K CB -0.187 32.369 32.500 0.093 0.000 0.719 14 K HN 0.404 nan 8.250 nan 0.000 0.440 15 R N 2.628 123.255 120.500 0.211 0.000 2.288 15 R HA 0.009 4.371 4.340 0.035 0.000 0.330 15 R C -0.144 176.183 176.300 0.046 0.000 1.069 15 R CA 0.058 56.236 56.100 0.131 0.000 0.941 15 R CB 0.325 30.679 30.300 0.090 0.000 0.998 15 R HN 0.084 nan 8.270 nan 0.000 0.452 16 Q N 3.510 123.249 119.800 -0.102 0.000 2.286 16 Q HA 0.213 4.574 4.340 0.035 0.000 0.257 16 Q C -1.202 174.594 176.000 -0.339 0.000 0.941 16 Q CA -0.408 55.077 55.803 -0.530 0.000 0.912 16 Q CB 1.300 29.793 28.738 -0.410 0.000 1.192 16 Q HN 0.418 nan 8.270 nan 0.000 0.410 17 V N 4.096 123.752 119.914 -0.430 0.000 2.378 17 V HA 0.264 4.405 4.120 0.035 0.000 0.288 17 V C -0.006 175.934 176.094 -0.257 0.000 1.016 17 V CA -0.559 61.548 62.300 -0.322 0.000 0.840 17 V CB 1.373 32.892 31.823 -0.507 0.000 0.994 17 V HN 0.931 nan 8.190 nan 0.000 0.431 18 S N 3.669 119.286 115.700 -0.139 0.000 2.669 18 S HA 0.324 4.815 4.470 0.035 0.000 0.270 18 S C 0.964 175.514 174.600 -0.083 0.000 1.225 18 S CA -0.622 57.532 58.200 -0.077 0.000 0.991 18 S CB 0.918 64.144 63.200 0.043 0.000 0.987 18 S HN 0.582 nan 8.310 nan 0.000 0.552 19 N N 1.099 119.725 118.700 -0.124 0.000 2.149 19 N HA -0.132 4.630 4.740 0.035 0.000 0.188 19 N C 1.458 176.852 175.510 -0.193 0.000 1.019 19 N CA 1.880 54.818 53.050 -0.187 0.000 0.857 19 N CB -1.019 37.301 38.487 -0.277 0.000 0.997 19 N HN 0.787 nan 8.380 nan 0.000 0.426 20 H N 0.385 119.443 119.070 -0.020 0.000 2.421 20 H HA -0.014 4.563 4.556 0.036 0.000 0.298 20 H C 1.197 176.516 175.328 -0.016 0.000 1.087 20 H CA 1.188 57.228 56.048 -0.013 0.000 1.330 20 H CB -0.018 29.735 29.762 -0.014 0.000 1.388 20 H HN 0.200 nan 8.280 nan 0.000 0.526 21 D N 0.082 120.527 120.400 0.074 0.000 2.218 21 D HA -0.094 4.567 4.640 0.035 0.000 0.204 21 D C 1.530 177.839 176.300 0.016 0.000 0.976 21 D CA 0.656 54.673 54.000 0.029 0.000 0.853 21 D CB 0.071 40.864 40.800 -0.011 0.000 0.939 21 D HN 0.236 nan 8.370 nan 0.000 0.481 22 L N 0.097 121.321 121.223 0.001 0.000 2.477 22 L HA 0.038 4.399 4.340 0.035 0.000 0.220 22 L C 2.186 179.061 176.870 0.009 0.000 1.106 22 L CA 0.462 55.307 54.840 0.008 0.000 0.851 22 L CB -0.477 41.584 42.059 0.003 0.000 0.994 22 L HN -0.115 nan 8.230 nan 0.000 0.462 23 V N -0.081 119.836 119.914 0.005 0.000 2.720 23 V HA -0.166 3.975 4.120 0.035 0.000 0.256 23 V C 2.426 178.524 176.094 0.007 0.000 1.082 23 V CA 1.670 63.971 62.300 0.002 0.000 1.101 23 V CB -0.948 30.878 31.823 0.005 0.000 0.693 23 V HN 0.541 nan 8.190 nan 0.000 0.479 24 G N 0.100 108.909 108.800 0.015 0.000 2.404 24 G HA2 -0.190 3.791 3.960 0.035 0.000 0.214 24 G HA3 -0.190 3.791 3.960 0.035 0.000 0.214 24 G C 1.722 176.627 174.900 0.008 0.000 1.189 24 G CA 0.427 45.535 45.100 0.012 0.000 0.789 24 G HN 0.447 nan 8.290 nan 0.000 0.533 25 R N -0.412 120.096 120.500 0.013 0.000 2.148 25 R HA 0.222 4.583 4.340 0.035 0.000 0.223 25 R C 0.410 176.717 176.300 0.010 0.000 1.088 25 R CA 0.378 56.487 56.100 0.015 0.000 0.985 25 R CB -0.027 30.289 30.300 0.027 0.000 0.880 25 R HN 0.314 nan 8.270 nan 0.000 0.451 26 I N 1.325 121.898 120.570 0.006 0.000 2.474 26 I HA 0.151 4.342 4.170 0.035 0.000 0.294 26 I C -0.588 175.513 176.117 -0.026 0.000 1.005 26 I CA -1.024 60.273 61.300 -0.005 0.000 1.113 26 I CB 1.818 39.820 38.000 0.003 0.000 1.289 26 I HN -0.063 nan 8.210 nan 0.000 0.436 27 N N 4.243 122.917 118.700 -0.043 0.000 2.671 27 N HA 0.177 4.938 4.740 0.035 0.000 0.274 27 N C -0.287 175.153 175.510 -0.116 0.000 1.188 27 N CA 0.235 53.245 53.050 -0.067 0.000 1.065 27 N CB 0.478 38.925 38.487 -0.067 0.000 1.415 27 N HN 0.670 nan 8.380 nan 0.000 0.511 28 T N -1.166 113.328 114.554 -0.099 0.000 2.653 28 T HA 0.563 4.934 4.350 0.035 0.000 0.306 28 T C -1.412 173.256 174.700 -0.054 0.000 1.426 28 T CA -0.542 61.477 62.100 -0.136 0.000 1.008 28 T CB 0.663 69.462 68.868 -0.115 0.000 1.692 28 T HN 0.307 nan 8.240 nan 0.000 0.483 29 S N -0.079 115.621 115.700 -0.000 0.000 2.588 29 S HA 0.471 4.963 4.470 0.035 0.000 0.275 29 S C 0.442 175.061 174.600 0.031 0.000 1.130 29 S CA -0.201 58.015 58.200 0.026 0.000 0.855 29 S CB 1.645 64.875 63.200 0.050 0.000 1.116 29 S HN 0.806 nan 8.310 nan 0.000 0.472 30 D N 0.821 121.189 120.400 -0.055 0.000 2.123 30 D HA -0.152 4.509 4.640 0.035 0.000 0.196 30 D C 1.396 177.676 176.300 -0.033 0.000 0.992 30 D CA 1.942 55.857 54.000 -0.141 0.000 0.833 30 D CB -0.004 40.596 40.800 -0.333 0.000 0.954 30 D HN 0.619 nan 8.370 nan 0.000 0.455 31 E N -0.543 119.670 120.200 0.022 0.000 2.077 31 E HA -0.114 4.257 4.350 0.035 0.000 0.193 31 E C 1.749 178.375 176.600 0.044 0.000 0.989 31 E CA 0.681 57.101 56.400 0.033 0.000 0.800 31 E CB -0.583 29.146 29.700 0.048 0.000 0.746 31 E HN 0.466 nan 8.360 nan 0.000 0.452 32 F N 0.588 120.514 119.950 -0.040 0.000 2.113 32 F HA -0.112 4.435 4.527 0.034 0.000 0.297 32 F C 1.896 177.671 175.800 -0.042 0.000 1.103 32 F CA 1.274 59.252 58.000 -0.037 0.000 1.248 32 F CB -0.093 38.887 39.000 -0.033 0.000 0.999 32 F HN -0.055 nan 8.300 nan 0.000 0.475 33 I N -0.579 120.066 120.570 0.124 0.000 2.179 33 I HA -0.288 3.904 4.170 0.035 0.000 0.242 33 I C 2.240 178.300 176.117 -0.094 0.000 1.088 33 I CA 1.227 62.543 61.300 0.028 0.000 1.357 33 I CB -0.677 37.354 38.000 0.052 0.000 1.051 33 I HN -0.008 nan 8.210 nan 0.000 0.409 34 V N 1.060 120.926 119.914 -0.080 0.000 2.307 34 V HA -0.270 3.871 4.120 0.035 0.000 0.245 34 V C 2.556 178.581 176.094 -0.115 0.000 1.045 34 V CA 2.247 64.499 62.300 -0.081 0.000 1.024 34 V CB -0.757 31.034 31.823 -0.054 0.000 0.651 34 V HN 0.514 nan 8.190 nan 0.000 0.449 35 E N 0.784 120.895 120.200 -0.149 0.000 2.051 35 E HA -0.221 4.150 4.350 0.035 0.000 0.192 35 E C 2.264 178.718 176.600 -0.244 0.000 0.991 35 E CA 1.551 57.845 56.400 -0.176 0.000 0.799 35 E CB -0.256 29.343 29.700 -0.169 0.000 0.748 35 E HN 0.349 nan 8.360 nan 0.000 0.449 36 R N -0.597 119.666 120.500 -0.396 0.000 2.173 36 R HA 0.091 4.452 4.340 0.035 0.000 0.208 36 R C 1.980 178.132 176.300 -0.246 0.000 1.035 36 R CA 1.593 57.437 56.100 -0.426 0.000 1.004 36 R CB -0.047 29.761 30.300 -0.820 0.000 0.917 36 R HN 0.559 nan 8.270 nan 0.000 0.462 37 T N -5.438 109.007 114.554 -0.183 0.000 2.966 37 T HA 0.200 4.571 4.350 0.035 0.000 0.254 37 T C 1.349 176.010 174.700 -0.065 0.000 0.961 37 T CA 0.776 62.820 62.100 -0.093 0.000 0.915 37 T CB 0.837 69.672 68.868 -0.055 0.000 1.186 37 T HN 0.261 nan 8.240 nan 0.000 0.505 38 G N 1.311 110.067 108.800 -0.073 0.000 2.184 38 G HA2 -0.246 3.735 3.960 0.035 0.000 0.264 38 G HA3 -0.246 3.735 3.960 0.035 0.000 0.264 38 G C 0.127 175.007 174.900 -0.033 0.000 0.975 38 G CA 0.148 45.219 45.100 -0.049 0.000 0.642 38 G HN 0.815 nan 8.290 nan 0.000 0.536 39 V N 0.714 120.608 119.914 -0.033 0.000 2.555 39 V HA 0.385 4.526 4.120 0.035 0.000 0.286 39 V C 1.521 177.596 176.094 -0.032 0.000 1.044 39 V CA 0.788 63.075 62.300 -0.022 0.000 1.026 39 V CB 1.320 33.134 31.823 -0.014 0.000 0.981 39 V HN 0.454 nan 8.190 nan 0.000 0.480 40 R N 1.962 122.446 120.500 -0.027 0.000 2.194 40 R HA 0.195 4.556 4.340 0.035 0.000 0.194 40 R C 0.406 176.673 176.300 -0.056 0.000 0.985 40 R CA 0.681 56.760 56.100 -0.035 0.000 1.104 40 R CB 0.642 30.936 30.300 -0.010 0.000 1.092 40 R HN 0.803 nan 8.270 nan 0.000 0.555 41 T N -0.239 114.278 114.554 -0.061 0.000 2.896 41 T HA 0.722 5.093 4.350 0.035 0.000 0.297 41 T C -0.863 173.756 174.700 -0.134 0.000 1.108 41 T CA -1.096 60.922 62.100 -0.137 0.000 1.004 41 T CB 2.637 71.393 68.868 -0.186 0.000 1.159 41 T HN -0.034 nan 8.240 nan 0.000 0.499 42 R N -0.424 119.927 120.500 -0.249 0.000 2.846 42 R HA 0.714 5.075 4.340 0.035 0.000 0.263 42 R C -1.875 174.193 176.300 -0.387 0.000 1.080 42 R CA -1.009 55.001 56.100 -0.150 0.000 0.961 42 R CB 0.499 30.781 30.300 -0.029 0.000 1.231 42 R HN 0.707 nan 8.270 nan 0.000 0.465 43 Y N -0.274 120.046 120.300 0.032 0.000 2.364 43 Y HA 0.478 5.049 4.550 0.035 0.000 0.340 43 Y C -0.135 175.908 175.900 0.239 0.000 0.975 43 Y CA -0.362 57.781 58.100 0.071 0.000 1.089 43 Y CB 1.969 40.481 38.460 0.087 0.000 1.192 43 Y HN 0.359 nan 8.280 nan 0.000 0.454 44 H N 1.691 120.844 119.070 0.139 0.000 2.538 44 H HA 0.498 5.076 4.556 0.035 0.000 0.353 44 H C -0.532 174.851 175.328 0.093 0.000 1.109 44 H CA -1.444 54.661 56.048 0.095 0.000 1.192 44 H CB 2.061 31.854 29.762 0.050 0.000 1.555 44 H HN 0.586 nan 8.280 nan 0.000 0.518 45 V N 0.490 120.502 119.914 0.163 0.000 3.237 45 V HA 0.087 4.228 4.120 0.035 0.000 0.305 45 V C 0.525 176.670 176.094 0.085 0.000 1.096 45 V CA -0.695 61.666 62.300 0.102 0.000 1.130 45 V CB 0.855 32.711 31.823 0.054 0.000 1.048 45 V HN 0.657 nan 8.190 nan 0.000 0.484 46 E N 3.049 123.289 120.200 0.065 0.000 2.373 46 E HA 0.254 4.625 4.350 0.035 0.000 0.263 46 E C -1.760 174.859 176.600 0.032 0.000 1.073 46 E CA -2.317 54.113 56.400 0.050 0.000 0.894 46 E CB 0.752 30.478 29.700 0.043 0.000 1.008 46 E HN 0.552 nan 8.360 nan 0.000 0.420 47 P HA -0.147 nan 4.420 nan 0.000 0.219 47 P C 0.355 177.661 177.300 0.010 0.000 1.146 47 P CA 1.246 64.355 63.100 0.015 0.000 0.808 47 P CB 0.319 32.029 31.700 0.016 0.000 0.779 48 E N -1.013 119.195 120.200 0.014 0.000 2.418 48 E HA -0.077 4.294 4.350 0.035 0.000 0.197 48 E C 0.654 177.258 176.600 0.007 0.000 1.026 48 E CA 0.614 57.021 56.400 0.012 0.000 0.862 48 E CB -0.570 29.139 29.700 0.015 0.000 0.799 48 E HN 0.470 nan 8.360 nan 0.000 0.518 49 Q N 0.259 120.063 119.800 0.007 0.000 2.230 49 Q HA 0.616 4.977 4.340 0.035 0.000 0.253 49 Q C -0.613 175.380 176.000 -0.012 0.000 0.919 49 Q CA -0.654 55.151 55.803 0.003 0.000 0.908 49 Q CB 1.899 30.646 28.738 0.015 0.000 1.245 49 Q HN 0.166 nan 8.270 nan 0.000 0.437 50 A N 1.533 124.339 122.820 -0.024 0.000 2.282 50 A HA 0.343 4.684 4.320 0.035 0.000 0.324 50 A C 0.649 178.217 177.584 -0.028 0.000 1.119 50 A CA -0.636 51.374 52.037 -0.046 0.000 0.880 50 A CB 0.876 19.823 19.000 -0.089 0.000 1.294 50 A HN 0.613 nan 8.150 nan 0.000 0.493 51 V N 0.925 120.820 119.914 -0.032 0.000 2.594 51 V HA -0.179 3.962 4.120 0.035 0.000 0.253 51 V C 2.522 178.612 176.094 -0.007 0.000 1.069 51 V CA 3.055 65.349 62.300 -0.010 0.000 1.082 51 V CB -0.804 31.015 31.823 -0.006 0.000 0.680 51 V HN 1.150 nan 8.190 nan 0.000 0.469 52 S N 0.853 116.542 115.700 -0.017 0.000 2.402 52 S HA -0.191 4.300 4.470 0.035 0.000 0.233 52 S C 2.066 176.664 174.600 -0.004 0.000 1.030 52 S CA 1.452 59.647 58.200 -0.008 0.000 1.003 52 S CB -0.794 62.401 63.200 -0.008 0.000 0.813 52 S HN 0.851 nan 8.310 nan 0.000 0.477 53 A N 0.874 123.692 122.820 -0.004 0.000 2.067 53 A HA 0.180 4.521 4.320 0.035 0.000 0.219 53 A C 2.078 179.662 177.584 0.000 0.000 1.158 53 A CA 1.090 53.127 52.037 -0.000 0.000 0.661 53 A CB -0.430 18.572 19.000 0.004 0.000 0.801 53 A HN 0.475 nan 8.150 nan 0.000 0.452 54 L N -1.476 119.751 121.223 0.006 0.000 2.221 54 L HA 0.169 4.530 4.340 0.035 0.000 0.202 54 L C 2.534 179.407 176.870 0.004 0.000 1.074 54 L CA 1.278 56.124 54.840 0.010 0.000 0.795 54 L CB -1.085 40.992 42.059 0.029 0.000 0.960 54 L HN 0.351 nan 8.230 nan 0.000 0.458 55 M N -1.384 118.219 119.600 0.005 0.000 2.117 55 M HA -0.185 4.316 4.480 0.035 0.000 0.262 55 M C 2.210 178.506 176.300 -0.008 0.000 1.065 55 M CA 1.318 56.619 55.300 0.002 0.000 1.114 55 M CB -0.374 32.228 32.600 0.003 0.000 1.361 55 M HN 0.040 nan 8.290 nan 0.000 0.408 56 V N 0.907 120.815 119.914 -0.010 0.000 2.237 56 V HA -0.180 3.961 4.120 0.035 0.000 0.245 56 V C -0.563 175.515 176.094 -0.028 0.000 1.046 56 V CA 2.091 64.382 62.300 -0.015 0.000 1.007 56 V CB -2.152 29.665 31.823 -0.010 0.000 0.638 56 V HN 0.278 nan 8.190 nan 0.000 0.445 57 P HA -0.164 nan 4.420 nan 0.000 0.216 57 P C 1.623 178.876 177.300 -0.078 0.000 1.150 57 P CA 2.260 65.324 63.100 -0.061 0.000 0.837 57 P CB -0.160 31.498 31.700 -0.071 0.000 0.786 58 A N 0.506 123.289 122.820 -0.062 0.000 1.877 58 A HA -0.085 4.256 4.320 0.035 0.000 0.216 58 A C 2.480 180.036 177.584 -0.047 0.000 1.186 58 A CA 2.366 54.370 52.037 -0.056 0.000 0.620 58 A CB -1.588 17.409 19.000 -0.005 0.000 0.822 58 A HN 0.217 nan 8.150 nan 0.000 0.443 59 A N -0.325 122.474 122.820 -0.034 0.000 1.877 59 A HA -0.174 4.168 4.320 0.035 0.000 0.216 59 A C 2.239 179.798 177.584 -0.042 0.000 1.186 59 A CA 1.601 53.619 52.037 -0.032 0.000 0.620 59 A CB -0.508 18.480 19.000 -0.020 0.000 0.822 59 A HN 0.543 nan 8.150 nan 0.000 0.443 60 R N -0.869 119.605 120.500 -0.044 0.000 2.091 60 R HA -0.213 4.148 4.340 0.035 0.000 0.238 60 R C 2.580 178.845 176.300 -0.059 0.000 1.136 60 R CA 1.805 57.876 56.100 -0.047 0.000 0.959 60 R CB -0.347 29.925 30.300 -0.046 0.000 0.856 60 R HN 0.801 nan 8.270 nan 0.000 0.437 61 Q N 0.203 119.959 119.800 -0.075 0.000 2.084 61 Q HA -0.161 4.200 4.340 0.035 0.000 0.202 61 Q C 2.014 177.972 176.000 -0.071 0.000 0.978 61 Q CA 1.676 57.427 55.803 -0.086 0.000 0.844 61 Q CB -0.062 28.598 28.738 -0.130 0.000 0.898 61 Q HN 0.387 nan 8.270 nan 0.000 0.426 62 A N 0.724 123.503 122.820 -0.069 0.000 1.902 62 A HA -0.164 4.177 4.320 0.035 0.000 0.217 62 A C 1.987 179.531 177.584 -0.067 0.000 1.181 62 A CA 1.335 53.328 52.037 -0.073 0.000 0.623 62 A CB -0.651 18.304 19.000 -0.074 0.000 0.818 62 A HN 0.471 nan 8.150 nan 0.000 0.443 63 I N -0.690 119.844 120.570 -0.060 0.000 2.179 63 I HA -0.276 3.915 4.170 0.035 0.000 0.242 63 I C 2.586 178.665 176.117 -0.064 0.000 1.088 63 I CA 1.918 63.180 61.300 -0.064 0.000 1.357 63 I CB -0.302 37.665 38.000 -0.055 0.000 1.051 63 I HN 0.512 nan 8.210 nan 0.000 0.409 64 E N 1.016 121.183 120.200 -0.054 0.000 2.110 64 E HA -0.232 4.139 4.350 0.035 0.000 0.193 64 E C 2.265 178.843 176.600 -0.037 0.000 0.988 64 E CA 1.188 57.561 56.400 -0.046 0.000 0.804 64 E CB -0.043 29.631 29.700 -0.043 0.000 0.745 64 E HN 0.487 nan 8.360 nan 0.000 0.458 65 A N 0.948 123.745 122.820 -0.038 0.000 1.972 65 A HA -0.085 4.256 4.320 0.035 0.000 0.219 65 A C 2.253 179.830 177.584 -0.012 0.000 1.169 65 A CA 1.579 53.604 52.037 -0.020 0.000 0.635 65 A CB -0.545 18.438 19.000 -0.028 0.000 0.810 65 A HN 0.371 nan 8.150 nan 0.000 0.446 66 A N -1.586 121.213 122.820 -0.034 0.000 2.235 66 A HA 0.394 4.735 4.320 0.035 0.000 0.208 66 A C 1.778 179.339 177.584 -0.040 0.000 1.172 66 A CA 1.171 53.189 52.037 -0.031 0.000 0.786 66 A CB -1.088 17.877 19.000 -0.059 0.000 0.804 66 A HN 1.904 nan 8.150 nan 0.000 0.479 67 G N -1.197 107.581 108.800 -0.037 0.000 2.176 67 G HA2 -0.225 3.756 3.960 0.035 0.000 0.252 67 G HA3 -0.225 3.756 3.960 0.035 0.000 0.252 67 G C 0.015 174.876 174.900 -0.066 0.000 1.024 67 G CA 0.665 45.743 45.100 -0.036 0.000 0.755 67 G HN 0.475 nan 8.290 nan 0.000 0.507 68 L N -1.230 119.935 121.223 -0.096 0.000 2.304 68 L HA 0.801 5.162 4.340 0.035 0.000 0.268 68 L C 0.808 177.626 176.870 -0.086 0.000 1.010 68 L CA -1.324 53.437 54.840 -0.131 0.000 0.813 68 L CB 1.475 43.399 42.059 -0.226 0.000 1.315 68 L HN 0.022 nan 8.230 nan 0.000 0.445 69 L N 0.390 121.566 121.223 -0.079 0.000 2.322 69 L HA 0.396 4.757 4.340 0.035 0.000 0.269 69 L C -1.749 175.090 176.870 -0.051 0.000 1.012 69 L CA -1.576 53.232 54.840 -0.053 0.000 0.815 69 L CB 1.680 43.716 42.059 -0.038 0.000 1.295 69 L HN 0.290 nan 8.230 nan 0.000 0.438 70 P HA -0.200 nan 4.420 nan 0.000 0.217 70 P C 1.000 178.290 177.300 -0.016 0.000 1.148 70 P CA 1.067 64.152 63.100 -0.025 0.000 0.828 70 P CB 0.080 31.771 31.700 -0.015 0.000 0.783 71 E N -0.577 119.613 120.200 -0.017 0.000 2.409 71 E HA -0.184 4.187 4.350 0.035 0.000 0.198 71 E C 0.778 177.378 176.600 0.000 0.000 1.024 71 E CA 1.040 57.433 56.400 -0.011 0.000 0.861 71 E CB -0.946 28.744 29.700 -0.017 0.000 0.788 71 E HN 0.313 nan 8.360 nan 0.000 0.521 72 D N 0.875 121.267 120.400 -0.013 0.000 2.317 72 D HA 0.016 4.677 4.640 0.035 0.000 0.211 72 D C 0.669 177.006 176.300 0.062 0.000 0.966 72 D CA 0.258 54.261 54.000 0.005 0.000 0.876 72 D CB 0.193 40.931 40.800 -0.103 0.000 0.927 72 D HN 0.175 nan 8.370 nan 0.000 0.519 73 I N 1.991 122.581 120.570 0.034 0.000 2.556 73 I HA -0.048 4.144 4.170 0.035 0.000 0.284 73 I C 1.136 177.295 176.117 0.070 0.000 1.114 73 I CA 0.296 61.636 61.300 0.066 0.000 1.418 73 I CB 0.773 38.792 38.000 0.032 0.000 1.394 73 I HN -0.167 nan 8.210 nan 0.000 0.552 74 D N 4.777 125.226 120.400 0.083 0.000 2.392 74 D HA 0.165 4.826 4.640 0.035 0.000 0.206 74 D C 0.141 176.465 176.300 0.041 0.000 1.046 74 D CA 0.514 54.547 54.000 0.055 0.000 0.865 74 D CB 1.004 41.830 40.800 0.043 0.000 0.969 74 D HN 0.279 nan 8.370 nan 0.000 0.509 75 L N 0.679 121.927 121.223 0.042 0.000 2.549 75 L HA 0.413 4.774 4.340 0.035 0.000 0.259 75 L C -2.269 174.619 176.870 0.030 0.000 0.934 75 L CA -0.947 53.912 54.840 0.032 0.000 0.865 75 L CB 2.234 44.309 42.059 0.025 0.000 1.352 75 L HN -0.217 nan 8.230 nan 0.000 0.410 76 L N 5.048 126.286 121.223 0.025 0.000 2.362 76 L HA 0.773 5.134 4.340 0.035 0.000 0.275 76 L C -1.866 175.015 176.870 0.017 0.000 0.998 76 L CA -0.221 54.631 54.840 0.020 0.000 0.820 76 L CB 1.687 43.757 42.059 0.019 0.000 1.270 76 L HN 0.621 nan 8.230 nan 0.000 0.415 77 L N 6.144 127.377 121.223 0.016 0.000 2.356 77 L HA 0.742 5.103 4.340 0.035 0.000 0.277 77 L C -0.775 176.103 176.870 0.013 0.000 0.996 77 L CA -0.935 53.915 54.840 0.017 0.000 0.822 77 L CB 1.987 44.059 42.059 0.022 0.000 1.256 77 L HN 0.532 nan 8.230 nan 0.000 0.413 78 V N 3.157 123.077 119.914 0.011 0.000 2.604 78 V HA 0.554 4.696 4.120 0.035 0.000 0.305 78 V C -1.141 174.956 176.094 0.005 0.000 1.043 78 V CA -0.304 62.000 62.300 0.008 0.000 0.888 78 V CB 1.973 33.799 31.823 0.006 0.000 0.995 78 V HN 0.868 nan 8.190 nan 0.000 0.429 79 N N 3.731 122.434 118.700 0.005 0.000 2.392 79 N HA 0.595 5.357 4.740 0.035 0.000 0.283 79 N C -1.106 174.405 175.510 0.001 0.000 1.003 79 N CA 0.033 53.082 53.050 -0.002 0.000 0.892 79 N CB 2.115 40.600 38.487 -0.004 0.000 1.193 79 N HN 0.974 nan 8.380 nan 0.000 0.487 80 T N 1.991 116.544 114.554 -0.002 0.000 2.886 80 T HA 0.387 4.758 4.350 0.035 0.000 0.330 80 T C -0.604 174.102 174.700 0.011 0.000 1.488 80 T CA -0.484 61.621 62.100 0.009 0.000 1.054 80 T CB 0.518 69.390 68.868 0.007 0.000 1.348 80 T HN 0.344 nan 8.240 nan 0.000 0.489 81 L N 1.515 122.760 121.223 0.036 0.000 3.122 81 L HA 0.594 4.955 4.340 0.035 0.000 0.274 81 L C 0.536 177.432 176.870 0.043 0.000 1.222 81 L CA -0.335 54.532 54.840 0.045 0.000 1.028 81 L CB 0.196 42.309 42.059 0.088 0.000 1.386 81 L HN 0.483 nan 8.230 nan 0.000 0.578 82 S N -1.035 114.684 115.700 0.031 0.000 2.327 82 S HA 0.556 5.047 4.470 0.035 0.000 0.203 82 S C -2.611 171.982 174.600 -0.011 0.000 1.326 82 S CA -0.839 57.367 58.200 0.010 0.000 1.248 82 S CB -0.085 63.133 63.200 0.030 0.000 1.199 82 S HN 0.172 nan 8.310 nan 0.000 0.422 83 P HA 0.279 nan 4.420 nan 0.000 0.272 83 P C -0.057 177.202 177.300 -0.068 0.000 1.240 83 P CA -0.053 63.029 63.100 -0.031 0.000 0.791 83 P CB 0.732 32.417 31.700 -0.024 0.000 0.978 84 D N -0.932 119.399 120.400 -0.116 0.000 2.123 84 D HA -0.128 4.533 4.640 0.035 0.000 0.196 84 D C 0.617 176.619 176.300 -0.495 0.000 0.992 84 D CA 1.836 55.655 54.000 -0.302 0.000 0.833 84 D CB -0.149 40.442 40.800 -0.348 0.000 0.954 84 D HN 0.477 nan 8.370 nan 0.000 0.455 85 H N -2.559 116.528 119.070 0.028 0.000 2.949 85 H HA 0.135 4.712 4.556 0.035 0.000 0.356 85 H C 0.883 176.254 175.328 0.072 0.000 1.212 85 H CA -0.607 55.473 56.048 0.055 0.000 1.136 85 H CB 1.145 30.935 29.762 0.046 0.000 1.869 85 H HN -0.050 nan 8.280 nan 0.000 0.556 86 H N 1.032 120.205 119.070 0.172 0.000 2.326 86 H HA -0.071 4.506 4.556 0.034 0.000 0.301 86 H C -0.663 174.724 175.328 0.098 0.000 1.081 86 H CA 1.787 57.908 56.048 0.122 0.000 1.334 86 H CB 0.661 30.509 29.762 0.143 0.000 1.385 86 H HN 0.779 nan 8.280 nan 0.000 0.504 87 D N -0.590 119.896 120.400 0.144 0.000 2.609 87 D HA 0.298 4.959 4.640 0.035 0.000 0.239 87 D C -2.393 173.941 176.300 0.057 0.000 1.229 87 D CA -1.431 52.603 54.000 0.058 0.000 0.808 87 D CB 1.380 42.220 40.800 0.068 0.000 1.448 87 D HN 0.030 nan 8.370 nan 0.000 0.433 88 P HA 0.230 nan 4.420 nan 0.000 0.293 88 P C -0.103 177.203 177.300 0.010 0.000 1.298 88 P CA -0.630 62.474 63.100 0.008 0.000 0.757 88 P CB 0.063 31.762 31.700 -0.002 0.000 1.262 89 S N -1.175 114.523 115.700 -0.003 0.000 2.569 89 S HA -0.053 4.438 4.470 0.035 0.000 0.274 89 S C 1.234 175.839 174.600 0.009 0.000 1.353 89 S CA -0.091 58.106 58.200 -0.006 0.000 1.023 89 S CB 0.541 63.736 63.200 -0.007 0.000 0.876 89 S HN 0.508 nan 8.310 nan 0.000 0.540 90 Q N 2.136 121.938 119.800 0.003 0.000 2.124 90 Q HA -0.037 4.324 4.340 0.035 0.000 0.202 90 Q C 2.169 178.175 176.000 0.011 0.000 0.977 90 Q CA 2.097 57.906 55.803 0.009 0.000 0.850 90 Q CB -1.019 27.719 28.738 -0.001 0.000 0.901 90 Q HN 0.946 nan 8.270 nan 0.000 0.429 91 A N -0.551 122.273 122.820 0.007 0.000 1.902 91 A HA -0.219 4.122 4.320 0.035 0.000 0.217 91 A C 2.425 180.015 177.584 0.010 0.000 1.181 91 A CA 1.548 53.590 52.037 0.008 0.000 0.623 91 A CB -1.193 17.812 19.000 0.007 0.000 0.818 91 A HN 0.605 nan 8.150 nan 0.000 0.443 92 C N -1.185 118.120 119.300 0.008 0.000 2.413 92 C HA -0.099 4.383 4.460 0.035 0.000 0.276 92 C C 2.569 177.566 174.990 0.011 0.000 1.236 92 C CA 1.062 60.082 59.018 0.004 0.000 1.735 92 C CB -1.580 26.158 27.740 -0.003 0.000 2.031 92 C HN 0.705 nan 8.230 nan 0.000 0.474 93 L N 1.365 122.603 121.223 0.024 0.000 2.013 93 L HA -0.166 4.195 4.340 0.035 0.000 0.212 93 L C 2.289 179.175 176.870 0.027 0.000 1.073 93 L CA 2.183 57.045 54.840 0.037 0.000 0.753 93 L CB -0.327 41.769 42.059 0.062 0.000 0.890 93 L HN 0.541 nan 8.230 nan 0.000 0.432 94 I N -3.744 116.838 120.570 0.020 0.000 3.419 94 I HA -0.109 4.082 4.170 0.035 0.000 0.286 94 I C 2.263 178.390 176.117 0.017 0.000 1.268 94 I CA 0.584 61.893 61.300 0.016 0.000 1.414 94 I CB -0.451 37.555 38.000 0.010 0.000 1.074 94 I HN 0.401 nan 8.210 nan 0.000 0.457 95 Q N 2.523 122.335 119.800 0.019 0.000 2.014 95 Q HA -0.145 4.216 4.340 0.035 0.000 0.207 95 Q C -0.414 175.606 176.000 0.034 0.000 0.993 95 Q CA 2.703 58.522 55.803 0.026 0.000 0.850 95 Q CB -0.932 27.822 28.738 0.027 0.000 0.916 95 Q HN 0.401 nan 8.270 nan 0.000 0.417 96 P HA -0.134 nan 4.420 nan 0.000 0.219 96 P C 1.333 178.650 177.300 0.028 0.000 1.150 96 P CA 1.048 64.171 63.100 0.038 0.000 0.814 96 P CB -0.147 31.571 31.700 0.030 0.000 0.787 97 L N -0.986 120.249 121.223 0.021 0.000 2.079 97 L HA -0.142 4.219 4.340 0.035 0.000 0.210 97 L C 2.626 179.501 176.870 0.010 0.000 1.081 97 L CA 1.352 56.200 54.840 0.014 0.000 0.752 97 L CB -0.925 41.141 42.059 0.012 0.000 0.896 97 L HN -0.064 nan 8.230 nan 0.000 0.433 98 L N -0.556 120.674 121.223 0.011 0.000 2.492 98 L HA 0.088 4.449 4.340 0.035 0.000 0.223 98 L C 1.378 178.253 176.870 0.007 0.000 1.132 98 L CA 0.534 55.377 54.840 0.005 0.000 0.850 98 L CB -0.385 41.676 42.059 0.005 0.000 0.966 98 L HN 0.495 nan 8.230 nan 0.000 0.454 99 G N 0.827 109.637 108.800 0.017 0.000 2.198 99 G HA2 -0.262 3.719 3.960 0.035 0.000 0.257 99 G HA3 -0.262 3.719 3.960 0.035 0.000 0.257 99 G C 0.167 175.078 174.900 0.019 0.000 1.042 99 G CA -0.155 44.956 45.100 0.018 0.000 0.791 99 G HN 0.209 nan 8.290 nan 0.000 0.502 100 L N -0.621 120.622 121.223 0.033 0.000 2.453 100 L HA 0.425 4.786 4.340 0.035 0.000 0.261 100 L C 1.730 178.630 176.870 0.051 0.000 1.179 100 L CA -0.768 54.094 54.840 0.036 0.000 0.813 100 L CB 0.333 42.418 42.059 0.044 0.000 1.110 100 L HN 0.209 nan 8.230 nan 0.000 0.466 101 R N -0.266 120.248 120.500 0.022 0.000 2.840 101 R HA 0.074 4.435 4.340 0.035 0.000 0.282 101 R C -0.049 176.322 176.300 0.118 0.000 1.133 101 R CA -0.301 55.790 56.100 -0.016 0.000 1.208 101 R CB 0.105 30.384 30.300 -0.035 0.000 1.160 101 R HN 0.548 nan 8.270 nan 0.000 0.576 102 H N 1.045 120.119 119.070 0.006 0.000 2.768 102 H HA 0.109 4.686 4.556 0.035 0.000 0.219 102 H C 0.139 175.471 175.328 0.006 0.000 1.898 102 H CA -0.667 55.384 56.048 0.005 0.000 1.313 102 H CB -0.652 29.112 29.762 0.004 0.000 1.701 102 H HN 0.324 nan 8.280 nan 0.000 0.534 103 I N -1.379 119.262 120.570 0.118 0.000 2.970 103 I HA 0.368 4.559 4.170 0.035 0.000 0.310 103 I C -2.119 174.029 176.117 0.053 0.000 1.010 103 I CA -2.815 58.525 61.300 0.068 0.000 1.228 103 I CB 0.341 38.372 38.000 0.051 0.000 1.433 103 I HN 0.009 nan 8.210 nan 0.000 0.573 104 P HA 0.104 nan 4.420 nan 0.000 0.264 104 P C -0.706 176.608 177.300 0.024 0.000 1.193 104 P CA 0.048 63.163 63.100 0.025 0.000 0.763 104 P CB 0.866 32.578 31.700 0.020 0.000 0.810 105 V N 2.800 122.724 119.914 0.018 0.000 2.760 105 V HA 0.838 4.979 4.120 0.035 0.000 0.309 105 V C -0.657 175.443 176.094 0.010 0.000 1.077 105 V CA -1.050 61.260 62.300 0.016 0.000 0.910 105 V CB 1.677 33.510 31.823 0.016 0.000 1.008 105 V HN 0.563 nan 8.190 nan 0.000 0.424 106 L N 0.353 121.582 121.223 0.009 0.000 2.540 106 L HA 0.871 5.233 4.340 0.035 0.000 0.256 106 L C -1.299 175.574 176.870 0.005 0.000 1.001 106 L CA -0.646 54.197 54.840 0.006 0.000 0.843 106 L CB 2.264 44.328 42.059 0.007 0.000 1.436 106 L HN 0.505 nan 8.230 nan 0.000 0.410 107 D N 1.734 122.134 120.400 -0.000 0.000 2.253 107 D HA 0.698 5.359 4.640 0.035 0.000 0.249 107 D C -0.274 176.026 176.300 -0.000 0.000 1.049 107 D CA 0.112 54.110 54.000 -0.003 0.000 0.929 107 D CB 2.068 42.860 40.800 -0.013 0.000 1.176 107 D HN 0.725 nan 8.370 nan 0.000 0.437 108 I N -2.314 118.256 120.570 0.000 0.000 2.797 108 I HA 0.639 4.830 4.170 0.035 0.000 0.307 108 I C -0.709 175.392 176.117 -0.026 0.000 1.033 108 I CA -1.000 60.298 61.300 -0.002 0.000 1.071 108 I CB 1.945 39.957 38.000 0.020 0.000 1.255 108 I HN -0.150 nan 8.210 nan 0.000 0.445 109 R N 3.856 124.329 120.500 -0.046 0.000 2.422 109 R HA 0.632 4.993 4.340 0.035 0.000 0.307 109 R C -0.525 175.676 176.300 -0.165 0.000 1.004 109 R CA -0.571 55.483 56.100 -0.076 0.000 0.882 109 R CB 1.514 31.787 30.300 -0.046 0.000 1.164 109 R HN 0.937 nan 8.270 nan 0.000 0.489 110 A N 2.160 124.837 122.820 -0.238 0.000 2.630 110 A HA 0.240 4.581 4.320 0.035 0.000 0.287 110 A C -0.317 177.054 177.584 -0.354 0.000 1.040 110 A CA -0.272 51.472 52.037 -0.489 0.000 0.971 110 A CB 0.262 18.770 19.000 -0.819 0.000 1.241 110 A HN 0.642 nan 8.150 nan 0.000 0.558 114 G N 2.621 111.408 108.800 -0.021 0.000 2.513 114 G HA2 -0.238 3.743 3.960 0.035 0.000 0.219 114 G HA3 -0.238 3.743 3.960 0.035 0.000 0.219 114 G C 1.309 176.252 174.900 0.073 0.000 1.160 114 G CA 1.214 46.318 45.100 0.006 0.000 0.767 114 G HN 0.440 nan 8.290 nan 0.000 0.571 115 L N -0.021 121.240 121.223 0.064 0.000 2.017 115 L HA 0.015 4.377 4.340 0.035 0.000 0.208 115 L C 2.812 179.726 176.870 0.074 0.000 1.073 115 L CA 1.458 56.329 54.840 0.052 0.000 0.745 115 L CB -0.304 41.774 42.059 0.032 0.000 0.894 115 L HN 0.249 nan 8.230 nan 0.000 0.432 116 L N -1.805 119.486 121.223 0.112 0.000 2.179 116 L HA -0.223 4.138 4.340 0.035 0.000 0.208 116 L C 2.468 179.391 176.870 0.088 0.000 1.096 116 L CA 0.913 55.809 54.840 0.094 0.000 0.779 116 L CB -0.583 41.536 42.059 0.100 0.000 0.922 116 L HN 0.239 nan 8.230 nan 0.000 0.443 117 Y N 0.253 120.542 120.300 -0.019 0.000 2.200 117 Y HA -0.167 4.400 4.550 0.028 0.000 0.290 117 Y C 2.609 178.498 175.900 -0.018 0.000 1.137 117 Y CA 1.249 59.331 58.100 -0.029 0.000 1.163 117 Y CB -0.485 37.949 38.460 -0.044 0.000 0.988 117 Y HN 0.144 nan 8.280 nan 0.000 0.518 118 G N -0.305 108.582 108.800 0.144 0.000 2.418 118 G HA2 -0.270 3.712 3.960 0.035 0.000 0.217 118 G HA3 -0.270 3.712 3.960 0.035 0.000 0.217 118 G C 1.546 176.469 174.900 0.039 0.000 1.158 118 G CA 0.972 46.116 45.100 0.073 0.000 0.771 118 G HN 0.311 nan 8.290 nan 0.000 0.545 119 L N 0.402 121.645 121.223 0.033 0.000 2.083 119 L HA 0.007 4.368 4.340 0.035 0.000 0.209 119 L C 2.746 179.621 176.870 0.009 0.000 1.083 119 L CA 2.305 57.156 54.840 0.018 0.000 0.752 119 L CB -0.620 41.450 42.059 0.018 0.000 0.899 119 L HN 0.322 nan 8.230 nan 0.000 0.433 120 Q N -1.245 118.545 119.800 -0.016 0.000 2.084 120 Q HA -0.196 4.166 4.340 0.035 0.000 0.202 120 Q C 2.056 178.039 176.000 -0.028 0.000 0.978 120 Q CA 1.914 57.690 55.803 -0.045 0.000 0.844 120 Q CB -0.152 28.508 28.738 -0.131 0.000 0.898 120 Q HN 0.401 nan 8.270 nan 0.000 0.426 121 M N -0.340 119.252 119.600 -0.013 0.000 2.117 121 M HA -0.088 4.413 4.480 0.035 0.000 0.262 121 M C 2.175 178.478 176.300 0.005 0.000 1.065 121 M CA 1.708 57.008 55.300 0.000 0.000 1.114 121 M CB -1.505 31.107 32.600 0.019 0.000 1.361 121 M HN 0.386 nan 8.290 nan 0.000 0.408 122 A N 0.002 122.829 122.820 0.011 0.000 1.877 122 A HA -0.197 4.144 4.320 0.035 0.000 0.216 122 A C 2.389 179.981 177.584 0.013 0.000 1.186 122 A CA 1.906 53.952 52.037 0.014 0.000 0.620 122 A CB -0.769 18.242 19.000 0.019 0.000 0.822 122 A HN 0.481 nan 8.150 nan 0.000 0.443 123 R N -0.546 119.963 120.500 0.014 0.000 2.096 123 R HA -0.152 4.209 4.340 0.035 0.000 0.240 123 R C 2.262 178.566 176.300 0.007 0.000 1.139 123 R CA 1.851 57.961 56.100 0.017 0.000 0.952 123 R CB -0.777 29.534 30.300 0.018 0.000 0.854 123 R HN 0.467 nan 8.270 nan 0.000 0.436 124 G N 0.348 109.147 108.800 -0.001 0.000 2.421 124 G HA2 -0.263 3.718 3.960 0.035 0.000 0.216 124 G HA3 -0.263 3.718 3.960 0.035 0.000 0.216 124 G C 1.276 176.173 174.900 -0.005 0.000 1.171 124 G CA 0.360 45.456 45.100 -0.006 0.000 0.775 124 G HN 0.312 nan 8.290 nan 0.000 0.543 125 Q N 0.217 120.015 119.800 -0.003 0.000 2.096 125 Q HA -0.030 4.331 4.340 0.035 0.000 0.204 125 Q C 2.696 178.691 176.000 -0.009 0.000 0.982 125 Q CA 0.936 56.736 55.803 -0.004 0.000 0.850 125 Q CB -0.322 28.416 28.738 -0.001 0.000 0.901 125 Q HN 0.584 nan 8.270 nan 0.000 0.422 126 I N 0.197 120.763 120.570 -0.008 0.000 2.233 126 I HA -0.236 3.955 4.170 0.035 0.000 0.243 126 I C 2.197 178.307 176.117 -0.011 0.000 1.093 126 I CA 0.764 62.055 61.300 -0.015 0.000 1.380 126 I CB -0.174 37.821 38.000 -0.009 0.000 1.067 126 I HN 0.104 nan 8.210 nan 0.000 0.413 127 L N 0.348 121.569 121.223 -0.003 0.000 2.217 127 L HA -0.083 4.278 4.340 0.035 0.000 0.211 127 L C 2.531 179.398 176.870 -0.006 0.000 1.107 127 L CA 0.780 55.620 54.840 0.000 0.000 0.783 127 L CB -0.489 41.573 42.059 0.004 0.000 0.919 127 L HN 0.211 nan 8.230 nan 0.000 0.442 128 A N -0.407 122.408 122.820 -0.010 0.000 2.206 128 A HA 0.219 4.560 4.320 0.035 0.000 0.211 128 A C 1.769 179.342 177.584 -0.018 0.000 1.158 128 A CA 0.766 52.794 52.037 -0.014 0.000 0.761 128 A CB -0.438 18.555 19.000 -0.013 0.000 0.801 128 A HN 0.492 nan 8.150 nan 0.000 0.473 129 G N -1.093 107.696 108.800 -0.018 0.000 2.147 129 G HA2 -0.249 3.732 3.960 0.035 0.000 0.244 129 G HA3 -0.249 3.732 3.960 0.035 0.000 0.244 129 G C 0.606 175.492 174.900 -0.022 0.000 1.005 129 G CA 0.529 45.615 45.100 -0.023 0.000 0.713 129 G HN 0.493 nan 8.290 nan 0.000 0.515 130 L N -0.739 120.473 121.223 -0.018 0.000 2.529 130 L HA 0.588 4.949 4.340 0.035 0.000 0.223 130 L C 1.341 178.202 176.870 -0.014 0.000 1.113 130 L CA 0.924 55.755 54.840 -0.014 0.000 0.861 130 L CB 0.055 42.109 42.059 -0.009 0.000 1.012 130 L HN 0.632 nan 8.230 nan 0.000 0.461 131 A N -0.552 122.255 122.820 -0.023 0.000 2.594 131 A HA 0.552 4.893 4.320 0.035 0.000 0.295 131 A C 0.232 177.774 177.584 -0.070 0.000 1.071 131 A CA -0.607 51.413 52.037 -0.029 0.000 0.685 131 A CB 1.584 20.577 19.000 -0.010 0.000 1.285 131 A HN 0.036 nan 8.150 nan 0.000 0.405 132 R N -0.263 120.165 120.500 -0.121 0.000 2.191 132 R HA 0.183 4.544 4.340 0.035 0.000 0.196 132 R C -0.487 175.524 176.300 -0.482 0.000 0.991 132 R CA 0.522 56.437 56.100 -0.307 0.000 1.075 132 R CB 0.257 30.336 30.300 -0.368 0.000 1.040 132 R HN 0.779 nan 8.270 nan 0.000 0.526 133 H N 0.067 119.145 119.070 0.012 0.000 2.744 133 H HA 0.353 4.930 4.556 0.035 0.000 0.339 133 H C -1.387 173.945 175.328 0.006 0.000 1.004 133 H CA -0.674 55.380 56.048 0.010 0.000 1.257 133 H CB 2.073 31.839 29.762 0.007 0.000 1.552 133 H HN -0.126 nan 8.280 nan 0.000 0.522 134 V N 4.413 124.392 119.914 0.109 0.000 2.540 134 V HA 0.171 4.312 4.120 0.035 0.000 0.302 134 V C -0.270 175.851 176.094 0.045 0.000 1.035 134 V CA -0.824 61.512 62.300 0.060 0.000 0.873 134 V CB 2.413 34.257 31.823 0.035 0.000 0.992 134 V HN 0.418 nan 8.190 nan 0.000 0.428 135 L N 6.627 127.869 121.223 0.031 0.000 2.282 135 L HA 0.700 5.061 4.340 0.035 0.000 0.288 135 L C -0.507 176.367 176.870 0.007 0.000 1.033 135 L CA 0.150 54.997 54.840 0.012 0.000 0.807 135 L CB 1.560 43.624 42.059 0.008 0.000 1.209 135 L HN 0.450 nan 8.230 nan 0.000 0.423 136 V N 6.034 125.945 119.914 -0.004 0.000 2.409 136 V HA 0.590 4.731 4.120 0.035 0.000 0.291 136 V C -0.546 175.544 176.094 -0.006 0.000 1.020 136 V CA -0.625 61.675 62.300 -0.001 0.000 0.848 136 V CB 1.827 33.649 31.823 -0.001 0.000 0.990 136 V HN 0.533 nan 8.190 nan 0.000 0.430 137 V N 3.743 123.658 119.914 0.002 0.000 2.588 137 V HA 0.484 4.625 4.120 0.035 0.000 0.304 137 V C -0.413 175.686 176.094 0.009 0.000 1.042 137 V CA -0.444 61.857 62.300 0.003 0.000 0.877 137 V CB 1.951 33.775 31.823 0.003 0.000 0.996 137 V HN 0.963 nan 8.190 nan 0.000 0.425 138 C N 3.492 122.800 119.300 0.013 0.000 2.379 138 C HA 0.966 5.448 4.460 0.035 0.000 0.323 138 C C 0.667 175.672 174.990 0.026 0.000 1.262 138 C CA -0.596 58.433 59.018 0.018 0.000 1.581 138 C CB 0.633 28.386 27.740 0.021 0.000 2.221 138 C HN 1.135 nan 8.230 nan 0.000 0.497 139 G N 2.647 111.462 108.800 0.026 0.000 2.706 139 G HA2 0.738 4.719 3.960 0.035 0.000 0.297 139 G HA3 0.738 4.719 3.960 0.035 0.000 0.297 139 G C -1.774 173.147 174.900 0.034 0.000 1.403 139 G CA -0.235 44.885 45.100 0.032 0.000 0.954 139 G HN 0.608 nan 8.290 nan 0.000 0.500 140 E N 0.521 120.748 120.200 0.045 0.000 2.331 140 E HA 0.440 4.811 4.350 0.035 0.000 0.275 140 E C -1.267 175.362 176.600 0.048 0.000 0.895 140 E CA -0.833 55.596 56.400 0.050 0.000 0.753 140 E CB 2.850 32.589 29.700 0.065 0.000 1.216 140 E HN 0.233 nan 8.360 nan 0.000 0.434 141 V N 3.725 123.660 119.914 0.035 0.000 2.266 141 V HA 0.173 4.314 4.120 0.035 0.000 0.271 141 V C 0.996 177.101 176.094 0.018 0.000 1.032 141 V CA -0.082 62.229 62.300 0.017 0.000 0.806 141 V CB 0.328 32.149 31.823 -0.003 0.000 1.052 141 V HN 0.598 nan 8.190 nan 0.000 0.449 142 L N 2.466 123.707 121.223 0.030 0.000 2.477 142 L HA 0.013 4.375 4.340 0.035 0.000 0.220 142 L C 2.508 179.367 176.870 -0.017 0.000 1.106 142 L CA 0.891 55.778 54.840 0.077 0.000 0.851 142 L CB -0.087 42.046 42.059 0.122 0.000 0.994 142 L HN 0.768 nan 8.230 nan 0.000 0.462 143 S N 0.136 115.722 115.700 -0.191 0.000 2.400 143 S HA -0.203 4.288 4.470 0.035 0.000 0.232 143 S C 1.772 176.268 174.600 -0.173 0.000 1.025 143 S CA 0.988 58.943 58.200 -0.408 0.000 0.993 143 S CB -0.282 62.407 63.200 -0.851 0.000 0.808 143 S HN 0.412 nan 8.310 nan 0.000 0.478 144 K N 0.548 120.889 120.400 -0.099 0.000 2.487 144 K HA 0.209 4.550 4.320 0.035 0.000 0.192 144 K C 1.040 177.612 176.600 -0.046 0.000 1.027 144 K CA 0.138 56.389 56.287 -0.059 0.000 1.054 144 K CB 0.121 32.591 32.500 -0.049 0.000 0.824 144 K HN 0.319 nan 8.250 nan 0.000 0.510 145 R N 0.269 120.756 120.500 -0.022 0.000 2.662 145 R HA 0.277 4.638 4.340 0.035 0.000 0.396 145 R C -0.352 175.984 176.300 0.060 0.000 1.096 145 R CA -0.170 55.910 56.100 -0.035 0.000 1.081 145 R CB 0.450 30.714 30.300 -0.060 0.000 1.382 145 R HN 0.053 nan 8.270 nan 0.000 0.580 146 M N 1.150 120.777 119.600 0.046 0.000 2.146 146 M HA 0.103 4.605 4.480 0.035 0.000 0.357 146 M C -0.320 176.015 176.300 0.057 0.000 1.261 146 M CA -0.174 55.174 55.300 0.080 0.000 1.106 146 M CB 1.121 33.753 32.600 0.053 0.000 1.612 146 M HN -0.174 nan 8.290 nan 0.000 0.470 147 D N 2.562 123.012 120.400 0.083 0.000 2.443 147 D HA 0.219 4.881 4.640 0.035 0.000 0.221 147 D C -0.086 176.244 176.300 0.051 0.000 1.097 147 D CA -0.438 53.595 54.000 0.055 0.000 0.865 147 D CB 0.874 41.713 40.800 0.064 0.000 1.034 147 D HN 0.616 nan 8.370 nan 0.000 0.511 148 C N 2.481 121.801 119.300 0.035 0.000 2.626 148 C HA 0.099 4.580 4.460 0.035 0.000 0.266 148 C C 1.369 176.368 174.990 0.015 0.000 1.317 148 C CA -0.082 58.953 59.018 0.029 0.000 1.716 148 C CB -1.728 26.028 27.740 0.027 0.000 1.819 148 C HN 0.678 nan 8.230 nan 0.000 0.578 149 S N 1.226 116.934 115.700 0.014 0.000 2.596 149 S HA 0.042 4.533 4.470 0.035 0.000 0.260 149 S C 0.658 175.258 174.600 0.001 0.000 1.336 149 S CA 0.121 58.323 58.200 0.005 0.000 0.993 149 S CB 0.522 63.726 63.200 0.006 0.000 0.923 149 S HN 0.354 nan 8.310 nan 0.000 0.567 150 D N 0.407 120.801 120.400 -0.010 0.000 2.218 150 D HA -0.081 4.580 4.640 0.035 0.000 0.204 150 D C 1.946 178.243 176.300 -0.005 0.000 0.976 150 D CA 1.021 55.009 54.000 -0.019 0.000 0.853 150 D CB -0.303 40.480 40.800 -0.027 0.000 0.939 150 D HN 0.654 nan 8.370 nan 0.000 0.481 151 R N 0.021 120.525 120.500 0.008 0.000 2.148 151 R HA -0.048 4.313 4.340 0.035 0.000 0.227 151 R C 1.889 178.211 176.300 0.036 0.000 1.103 151 R CA 1.389 57.502 56.100 0.021 0.000 0.983 151 R CB -0.080 30.233 30.300 0.023 0.000 0.874 151 R HN 0.195 nan 8.270 nan 0.000 0.451 152 G N 0.277 109.099 108.800 0.038 0.000 2.833 152 G HA2 -0.104 3.878 3.960 0.035 0.000 0.210 152 G HA3 -0.104 3.878 3.960 0.035 0.000 0.210 152 G C 1.228 176.161 174.900 0.056 0.000 1.139 152 G CA -0.094 45.042 45.100 0.060 0.000 0.771 152 G HN 0.363 nan 8.290 nan 0.000 0.535 153 R N 1.715 122.233 120.500 0.031 0.000 2.159 153 R HA -0.137 4.224 4.340 0.035 0.000 0.237 153 R C 2.014 178.343 176.300 0.049 0.000 1.131 153 R CA 1.698 57.813 56.100 0.024 0.000 0.982 153 R CB -0.753 29.533 30.300 -0.023 0.000 0.868 153 R HN 0.371 nan 8.270 nan 0.000 0.453 154 N N 1.319 120.053 118.700 0.056 0.000 2.205 154 N HA -0.194 4.567 4.740 0.035 0.000 0.186 154 N C 1.510 177.066 175.510 0.078 0.000 1.015 154 N CA 1.350 54.452 53.050 0.087 0.000 0.862 154 N CB -0.194 38.341 38.487 0.079 0.000 0.986 154 N HN 0.376 nan 8.380 nan 0.000 0.429 155 L N -0.174 121.085 121.223 0.060 0.000 2.362 155 L HA 0.302 4.663 4.340 0.035 0.000 0.204 155 L C 2.049 178.947 176.870 0.047 0.000 1.060 155 L CA 0.791 55.651 54.840 0.033 0.000 0.827 155 L CB -0.761 41.300 42.059 0.003 0.000 1.027 155 L HN -0.005 nan 8.230 nan 0.000 0.474 156 S N 0.635 116.379 115.700 0.073 0.000 2.387 156 S HA -0.181 4.310 4.470 0.035 0.000 0.230 156 S C 1.948 176.599 174.600 0.086 0.000 1.035 156 S CA 1.853 60.105 58.200 0.087 0.000 1.014 156 S CB -0.702 62.548 63.200 0.084 0.000 0.836 156 S HN 0.662 nan 8.310 nan 0.000 0.466 157 I N -1.014 119.601 120.570 0.076 0.000 2.700 157 I HA -0.084 4.108 4.170 0.035 0.000 0.261 157 I C 1.522 177.677 176.117 0.063 0.000 1.219 157 I CA 1.347 62.691 61.300 0.073 0.000 1.463 157 I CB -0.417 37.639 38.000 0.094 0.000 1.092 157 I HN 0.193 nan 8.210 nan 0.000 0.452 158 L N 0.726 121.985 121.223 0.060 0.000 2.416 158 L HA 0.260 4.622 4.340 0.035 0.000 0.216 158 L C 0.966 177.876 176.870 0.066 0.000 1.098 158 L CA 0.008 54.874 54.840 0.043 0.000 0.840 158 L CB -0.061 42.009 42.059 0.018 0.000 0.981 158 L HN 0.164 nan 8.230 nan 0.000 0.462 159 L N 0.983 122.264 121.223 0.097 0.000 2.361 159 L HA 0.316 4.677 4.340 0.035 0.000 0.278 159 L C 0.589 177.594 176.870 0.226 0.000 1.113 159 L CA -0.215 54.695 54.840 0.115 0.000 0.849 159 L CB 0.476 42.594 42.059 0.098 0.000 1.155 159 L HN -0.002 nan 8.230 nan 0.000 0.452 160 G N 2.169 111.078 108.800 0.183 0.000 2.685 160 G HA2 0.580 4.561 3.960 0.035 0.000 0.298 160 G HA3 0.580 4.561 3.960 0.035 0.000 0.298 160 G C -1.503 173.506 174.900 0.182 0.000 1.277 160 G CA -0.491 44.764 45.100 0.258 0.000 0.986 160 G HN 0.455 nan 8.290 nan 0.000 0.487 161 D N -1.048 119.487 120.400 0.225 0.000 2.340 161 D HA 0.745 5.406 4.640 0.035 0.000 0.240 161 D C 0.351 176.742 176.300 0.150 0.000 1.001 161 D CA 0.238 54.328 54.000 0.149 0.000 0.888 161 D CB 1.933 42.812 40.800 0.133 0.000 1.310 161 D HN 0.878 nan 8.370 nan 0.000 0.474 162 G N -1.027 107.837 108.800 0.107 0.000 2.325 162 G HA2 0.619 4.600 3.960 0.035 0.000 0.297 162 G HA3 0.619 4.600 3.960 0.035 0.000 0.297 162 G C -2.004 172.945 174.900 0.081 0.000 1.448 162 G CA -0.246 44.915 45.100 0.102 0.000 0.838 162 G HN 0.615 nan 8.290 nan 0.000 0.579 163 A N -1.070 121.804 122.820 0.090 0.000 2.520 163 A HA 1.008 5.349 4.320 0.035 0.000 0.298 163 A C -0.069 177.574 177.584 0.099 0.000 1.051 163 A CA 0.128 52.208 52.037 0.072 0.000 0.690 163 A CB 1.893 20.921 19.000 0.046 0.000 1.281 163 A HN 2.284 nan 8.150 nan 0.000 0.402 164 G N -0.351 108.492 108.800 0.072 0.000 2.571 164 G HA2 0.850 4.831 3.960 0.035 0.000 0.304 164 G HA3 0.850 4.831 3.960 0.035 0.000 0.304 164 G C -0.690 174.227 174.900 0.028 0.000 1.314 164 G CA 0.065 45.210 45.100 0.076 0.000 0.975 164 G HN 1.858 nan 8.290 nan 0.000 0.485 165 A N 0.166 122.991 122.820 0.008 0.000 2.515 165 A HA 0.897 5.238 4.320 0.035 0.000 0.298 165 A C -0.605 176.937 177.584 -0.069 0.000 1.059 165 A CA -0.392 51.630 52.037 -0.025 0.000 0.698 165 A CB 1.896 20.883 19.000 -0.022 0.000 1.289 165 A HN 2.187 nan 8.150 nan 0.000 0.404 166 V N -0.819 119.047 119.914 -0.081 0.000 2.876 166 V HA 0.886 5.027 4.120 0.035 0.000 0.312 166 V C -0.877 175.168 176.094 -0.082 0.000 1.085 166 V CA -0.797 61.425 62.300 -0.129 0.000 0.945 166 V CB 1.477 33.190 31.823 -0.183 0.000 1.017 166 V HN 0.810 nan 8.190 nan 0.000 0.428 167 V N 3.866 123.730 119.914 -0.083 0.000 2.398 167 V HA 0.559 4.701 4.120 0.035 0.000 0.286 167 V C -0.046 176.044 176.094 -0.005 0.000 1.026 167 V CA -0.424 61.860 62.300 -0.027 0.000 0.868 167 V CB 1.622 33.431 31.823 -0.023 0.000 0.982 167 V HN 0.818 nan 8.190 nan 0.000 0.443 168 V N 4.234 124.168 119.914 0.033 0.000 2.435 168 V HA 0.668 4.809 4.120 0.035 0.000 0.290 168 V C 0.151 176.304 176.094 0.098 0.000 1.030 168 V CA -0.110 62.223 62.300 0.054 0.000 0.881 168 V CB 1.642 33.488 31.823 0.038 0.000 0.983 168 V HN 0.930 nan 8.190 nan 0.000 0.445 169 S N 1.754 117.520 115.700 0.110 0.000 2.667 169 S HA 0.820 5.311 4.470 0.035 0.000 0.292 169 S C 0.020 174.647 174.600 0.045 0.000 1.126 169 S CA -0.391 57.865 58.200 0.095 0.000 0.881 169 S CB 1.858 65.184 63.200 0.210 0.000 1.132 169 S HN 1.128 nan 8.310 nan 0.000 0.492 170 A N 0.581 123.392 122.820 -0.014 0.000 2.498 170 A HA 0.573 4.914 4.320 0.035 0.000 0.239 170 A C 0.662 178.273 177.584 0.045 0.000 1.068 170 A CA 0.340 52.381 52.037 0.007 0.000 0.766 170 A CB -0.543 18.445 19.000 -0.021 0.000 1.003 170 A HN 0.931 nan 8.150 nan 0.000 0.497 171 G N -0.367 108.463 108.800 0.049 0.000 2.597 171 G HA2 0.535 4.516 3.960 0.035 0.000 0.317 171 G HA3 0.535 4.516 3.960 0.035 0.000 0.317 171 G C 0.053 174.980 174.900 0.046 0.000 1.230 171 G CA -0.382 44.751 45.100 0.055 0.000 0.996 171 G HN 0.721 nan 8.290 nan 0.000 0.490 172 E N -1.052 119.173 120.200 0.041 0.000 2.489 172 E HA 0.180 4.551 4.350 0.035 0.000 0.204 172 E C 0.267 176.887 176.600 0.033 0.000 1.006 172 E CA 0.111 56.534 56.400 0.038 0.000 0.936 172 E CB 0.928 30.648 29.700 0.035 0.000 1.002 172 E HN 0.217 nan 8.360 nan 0.000 0.488 173 S N -0.073 115.640 115.700 0.023 0.000 2.549 173 S HA 0.325 4.816 4.470 0.035 0.000 0.280 173 S C 0.425 175.031 174.600 0.010 0.000 1.109 173 S CA -0.641 57.568 58.200 0.015 0.000 0.905 173 S CB 1.111 64.310 63.200 -0.001 0.000 1.081 173 S HN 0.110 nan 8.310 nan 0.000 0.477 174 L N 2.925 124.160 121.223 0.021 0.000 2.376 174 L HA 0.054 4.415 4.340 0.035 0.000 0.219 174 L C 2.273 179.137 176.870 -0.010 0.000 1.133 174 L CA 1.169 56.017 54.840 0.013 0.000 0.816 174 L CB -0.205 41.874 42.059 0.034 0.000 0.933 174 L HN 0.847 nan 8.230 nan 0.000 0.449 175 E N 0.355 120.544 120.200 -0.017 0.000 2.442 175 E HA -0.060 4.312 4.350 0.035 0.000 0.195 175 E C -0.081 176.479 176.600 -0.067 0.000 1.030 175 E CA 0.342 56.723 56.400 -0.032 0.000 0.869 175 E CB 0.200 29.887 29.700 -0.021 0.000 0.857 175 E HN 0.580 nan 8.360 nan 0.000 0.505 176 D N -1.668 118.679 120.400 -0.088 0.000 2.744 176 D HA 0.536 5.197 4.640 0.035 0.000 0.304 176 D C 0.647 176.806 176.300 -0.234 0.000 1.179 176 D CA -0.272 53.632 54.000 -0.160 0.000 1.024 176 D CB 0.474 41.202 40.800 -0.120 0.000 1.453 176 D HN 0.074 nan 8.370 nan 0.000 0.529 177 G N -0.707 107.824 108.800 -0.448 0.000 2.539 177 G HA2 -0.142 3.839 3.960 0.035 0.000 0.256 177 G HA3 -0.142 3.839 3.960 0.035 0.000 0.256 177 G C -0.741 173.691 174.900 -0.780 0.000 1.233 177 G CA -0.092 44.615 45.100 -0.656 0.000 0.936 177 G HN 1.043 nan 8.290 nan 0.000 0.571 178 L N 1.273 122.358 121.223 -0.229 0.000 2.401 178 L HA 0.513 4.874 4.340 0.035 0.000 0.283 178 L C 1.539 178.384 176.870 -0.041 0.000 1.151 178 L CA -0.069 54.782 54.840 0.017 0.000 0.942 178 L CB 0.502 42.673 42.059 0.185 0.000 1.283 178 L HN 0.530 nan 8.230 nan 0.000 0.442 179 L N 2.652 123.817 121.223 -0.096 0.000 2.093 179 L HA 0.122 4.483 4.340 0.035 0.000 0.208 179 L C 0.641 177.486 176.870 -0.042 0.000 1.085 179 L CA 1.087 55.869 54.840 -0.097 0.000 0.755 179 L CB -0.827 41.123 42.059 -0.182 0.000 0.904 179 L HN 0.700 nan 8.230 nan 0.000 0.435 180 D N -2.277 118.105 120.400 -0.029 0.000 2.648 180 D HA 0.474 5.135 4.640 0.035 0.000 0.244 180 D C -1.700 174.630 176.300 0.049 0.000 1.244 180 D CA -0.426 53.598 54.000 0.040 0.000 0.772 180 D CB 1.460 42.317 40.800 0.095 0.000 1.379 180 D HN -0.158 nan 8.370 nan 0.000 0.428 181 L N 1.673 122.932 121.223 0.060 0.000 2.614 181 L HA 0.565 4.926 4.340 0.035 0.000 0.264 181 L C -1.521 175.366 176.870 0.029 0.000 0.940 181 L CA -0.423 54.443 54.840 0.044 0.000 0.903 181 L CB 1.317 43.394 42.059 0.028 0.000 1.306 181 L HN 0.398 nan 8.230 nan 0.000 0.410 182 R N 5.590 126.114 120.500 0.040 0.000 2.476 182 R HA 0.691 5.052 4.340 0.035 0.000 0.305 182 R C -1.382 174.932 176.300 0.023 0.000 0.965 182 R CA -0.691 55.431 56.100 0.037 0.000 0.867 182 R CB 2.223 32.577 30.300 0.089 0.000 1.176 182 R HN 0.508 nan 8.270 nan 0.000 0.447 183 L N 0.975 122.148 121.223 -0.083 0.000 2.313 183 L HA 0.854 5.215 4.340 0.035 0.000 0.268 183 L C 0.583 177.314 176.870 -0.232 0.000 1.010 183 L CA -0.868 53.843 54.840 -0.215 0.000 0.814 183 L CB 2.119 43.834 42.059 -0.572 0.000 1.304 183 L HN 0.777 nan 8.230 nan 0.000 0.441 184 G N -0.148 108.287 108.800 -0.607 0.000 2.645 184 G HA2 0.806 4.787 3.960 0.035 0.000 0.292 184 G HA3 0.806 4.787 3.960 0.035 0.000 0.292 184 G C -2.171 171.810 174.900 -1.530 0.000 1.415 184 G CA -0.036 44.499 45.100 -0.940 0.000 0.785 184 G HN 0.869 nan 8.290 nan 0.000 0.483 185 A N -0.375 121.615 122.820 -1.384 0.000 2.597 185 A HA 0.725 5.066 4.320 0.035 0.000 0.292 185 A C -2.319 175.047 177.584 -0.363 0.000 1.057 185 A CA -0.354 51.142 52.037 -0.902 0.000 0.674 185 A CB 2.268 21.069 19.000 -0.332 0.000 1.278 185 A HN 0.937 nan 8.150 nan 0.000 0.416 186 D N 0.562 120.987 120.400 0.042 0.000 2.319 186 D HA 0.415 5.077 4.640 0.035 0.000 0.237 186 D C 0.884 177.357 176.300 0.288 0.000 1.353 186 D CA 0.483 54.668 54.000 0.308 0.000 0.992 186 D CB 0.949 42.142 40.800 0.656 0.000 1.368 186 D HN 0.776 nan 8.370 nan 0.000 0.564 187 G N 2.405 111.309 108.800 0.174 0.000 2.776 187 G HA2 -0.198 3.784 3.960 0.035 0.000 0.209 187 G HA3 -0.198 3.784 3.960 0.035 0.000 0.209 187 G C 1.245 176.225 174.900 0.134 0.000 1.145 187 G CA -0.044 45.162 45.100 0.177 0.000 0.791 187 G HN 0.433 nan 8.290 nan 0.000 0.530 188 N N -0.012 118.728 118.700 0.068 0.000 2.364 188 N HA -0.087 4.675 4.740 0.035 0.000 0.183 188 N C 0.478 175.806 175.510 -0.303 0.000 1.022 188 N CA 0.752 53.722 53.050 -0.133 0.000 0.883 188 N CB -0.123 38.223 38.487 -0.235 0.000 0.965 188 N HN 0.478 nan 8.380 nan 0.000 0.438 189 Y N -0.804 119.529 120.300 0.055 0.000 2.625 189 Y HA 0.154 4.731 4.550 0.045 0.000 0.285 189 Y C 1.382 177.334 175.900 0.086 0.000 1.168 189 Y CA -0.646 57.459 58.100 0.009 0.000 1.250 189 Y CB -0.554 37.809 38.460 -0.161 0.000 1.130 189 Y HN -0.070 nan 8.280 nan 0.000 0.526 190 F N 1.321 121.307 119.950 0.060 0.000 2.120 190 F HA -0.279 4.262 4.527 0.024 0.000 0.300 190 F C 1.632 177.467 175.800 0.059 0.000 1.095 190 F CA 1.909 59.938 58.000 0.049 0.000 1.249 190 F CB 0.170 39.180 39.000 0.018 0.000 0.995 190 F HN 0.115 nan 8.300 nan 0.000 0.480 191 D N 0.347 120.893 120.400 0.244 0.000 2.328 191 D HA 0.007 4.668 4.640 0.035 0.000 0.226 191 D C 2.294 178.653 176.300 0.098 0.000 1.066 191 D CA 0.216 54.311 54.000 0.160 0.000 0.861 191 D CB 0.055 40.963 40.800 0.181 0.000 0.912 191 D HN 0.385 nan 8.370 nan 0.000 0.521 192 L N 0.051 121.340 121.223 0.109 0.000 2.042 192 L HA -0.108 4.253 4.340 0.035 0.000 0.210 192 L C 0.670 177.586 176.870 0.077 0.000 1.076 192 L CA 0.949 55.864 54.840 0.125 0.000 0.749 192 L CB 0.055 42.225 42.059 0.186 0.000 0.893 192 L HN 0.083 nan 8.230 nan 0.000 0.432 193 L N 0.484 121.716 121.223 0.015 0.000 2.611 193 L HA 0.433 4.794 4.340 0.035 0.000 0.263 193 L C -0.738 176.099 176.870 -0.054 0.000 0.969 193 L CA -0.508 54.332 54.840 0.000 0.000 0.894 193 L CB 1.342 43.391 42.059 -0.017 0.000 1.229 193 L HN 0.116 nan 8.230 nan 0.000 0.416 194 M N 2.143 121.745 119.600 0.003 0.000 2.575 194 M HA 0.796 5.297 4.480 0.035 0.000 0.284 194 M C -1.247 175.098 176.300 0.075 0.000 1.253 194 M CA -0.461 54.806 55.300 -0.055 0.000 0.861 194 M CB 2.518 35.023 32.600 -0.159 0.000 1.733 194 M HN 0.286 nan 8.290 nan 0.000 0.462 195 T N 1.540 116.119 114.554 0.042 0.000 2.833 195 T HA 0.591 4.962 4.350 0.035 0.000 0.297 195 T C 0.813 175.522 174.700 0.015 0.000 1.015 195 T CA -0.286 61.815 62.100 0.001 0.000 0.963 195 T CB 1.581 70.385 68.868 -0.106 0.000 0.955 195 T HN 0.790 nan 8.240 nan 0.000 0.449 196 A N 2.720 125.551 122.820 0.019 0.000 2.015 196 A HA 0.531 4.873 4.320 0.035 0.000 0.219 196 A C 1.235 178.801 177.584 -0.029 0.000 1.163 196 A CA 0.937 52.993 52.037 0.031 0.000 0.646 196 A CB -0.073 18.942 19.000 0.025 0.000 0.806 196 A HN 0.923 nan 8.150 nan 0.000 0.448 197 A N -0.796 121.972 122.820 -0.087 0.000 2.515 197 A HA 0.685 5.027 4.320 0.035 0.000 0.296 197 A C -2.982 174.478 177.584 -0.208 0.000 1.094 197 A CA -1.745 50.187 52.037 -0.174 0.000 0.718 197 A CB 0.926 19.830 19.000 -0.160 0.000 1.307 197 A HN 0.087 nan 8.150 nan 0.000 0.408 198 P HA 0.538 nan 4.420 nan 0.000 0.274 198 P C 0.089 176.902 177.300 -0.812 0.000 1.237 198 P CA 0.200 62.879 63.100 -0.703 0.000 0.793 198 P CB 1.392 32.473 31.700 -1.032 0.000 0.977 199 G N -0.628 107.628 108.800 -0.908 0.000 2.489 199 G HA2 0.297 4.278 3.960 0.035 0.000 0.291 199 G HA3 0.297 4.278 3.960 0.035 0.000 0.291 199 G C 0.271 175.199 174.900 0.047 0.000 1.487 199 G CA -0.086 44.837 45.100 -0.296 0.000 0.795 199 G HN 0.401 nan 8.290 nan 0.000 0.513 200 S N -0.780 115.082 115.700 0.270 0.000 2.607 200 S HA 0.258 4.750 4.470 0.035 0.000 0.224 200 S C 2.152 176.810 174.600 0.096 0.000 0.969 200 S CA 1.367 59.700 58.200 0.222 0.000 0.927 200 S CB 0.327 63.640 63.200 0.187 0.000 0.772 200 S HN 1.566 nan 8.310 nan 0.000 0.533 201 A N 1.346 124.198 122.820 0.054 0.000 2.066 201 A HA 0.258 4.600 4.320 0.035 0.000 0.218 201 A C 1.394 178.985 177.584 0.013 0.000 1.157 201 A CA 0.372 52.421 52.037 0.021 0.000 0.670 201 A CB -0.436 18.567 19.000 0.006 0.000 0.804 201 A HN 0.485 nan 8.150 nan 0.000 0.453 202 S N 0.108 115.813 115.700 0.008 0.000 2.632 202 S HA 0.342 4.834 4.470 0.035 0.000 0.267 202 S C -1.468 173.143 174.600 0.019 0.000 1.276 202 S CA -0.906 57.293 58.200 -0.001 0.000 0.998 202 S CB 0.714 63.896 63.200 -0.030 0.000 0.953 202 S HN 0.161 nan 8.310 nan 0.000 0.547 203 P HA -0.050 nan 4.420 nan 0.000 0.216 203 P C 0.586 177.905 177.300 0.033 0.000 1.150 203 P CA 1.248 64.359 63.100 0.018 0.000 0.843 203 P CB -0.109 31.597 31.700 0.010 0.000 0.787 204 T N -6.539 108.038 114.554 0.038 0.000 2.901 204 T HA 0.360 4.731 4.350 0.035 0.000 0.293 204 T C 0.426 175.190 174.700 0.105 0.000 1.084 204 T CA -0.773 61.371 62.100 0.073 0.000 1.008 204 T CB 0.746 69.648 68.868 0.057 0.000 1.170 204 T HN -0.206 nan 8.240 nan 0.000 0.509 205 F N 0.879 120.811 119.950 -0.031 0.000 2.095 205 F HA 0.268 4.814 4.527 0.033 0.000 0.298 205 F C 0.812 176.581 175.800 -0.053 0.000 1.104 205 F CA 1.088 59.063 58.000 -0.043 0.000 1.232 205 F CB -0.126 38.836 39.000 -0.063 0.000 0.987 205 F HN 0.412 nan 8.300 nan 0.000 0.475 206 L N 1.295 122.530 121.223 0.019 0.000 2.371 206 L HA 0.211 4.572 4.340 0.035 0.000 0.262 206 L C -0.568 176.280 176.870 -0.036 0.000 1.054 206 L CA -0.417 54.378 54.840 -0.075 0.000 0.924 206 L CB 0.392 42.434 42.059 -0.028 0.000 1.295 206 L HN -0.042 nan 8.230 nan 0.000 0.441 207 D N 2.555 122.921 120.400 -0.056 0.000 2.280 207 D HA 0.050 4.711 4.640 0.035 0.000 0.243 207 D C 0.736 177.015 176.300 -0.034 0.000 1.129 207 D CA -0.167 53.814 54.000 -0.032 0.000 0.848 207 D CB 1.467 42.249 40.800 -0.030 0.000 1.107 207 D HN 0.525 nan 8.370 nan 0.000 0.471 208 E N 2.670 122.857 120.200 -0.022 0.000 2.110 208 E HA -0.185 4.186 4.350 0.035 0.000 0.193 208 E C 1.239 177.826 176.600 -0.022 0.000 0.988 208 E CA 0.884 57.271 56.400 -0.021 0.000 0.804 208 E CB 0.235 29.927 29.700 -0.014 0.000 0.745 208 E HN 0.472 nan 8.360 nan 0.000 0.458 209 N N 0.354 119.043 118.700 -0.018 0.000 2.106 209 N HA -0.117 4.644 4.740 0.035 0.000 0.188 209 N C 1.981 177.479 175.510 -0.020 0.000 1.029 209 N CA 0.819 53.859 53.050 -0.016 0.000 0.848 209 N CB -0.429 38.052 38.487 -0.011 0.000 1.007 209 N HN -0.005 nan 8.380 nan 0.000 0.423 210 V N 1.764 121.662 119.914 -0.026 0.000 2.332 210 V HA -0.182 3.959 4.120 0.035 0.000 0.248 210 V C 2.298 178.370 176.094 -0.038 0.000 1.055 210 V CA 1.295 63.577 62.300 -0.031 0.000 1.038 210 V CB -0.556 31.242 31.823 -0.042 0.000 0.651 210 V HN 0.237 nan 8.190 nan 0.000 0.450 211 L N -0.531 120.665 121.223 -0.045 0.000 2.217 211 L HA -0.102 4.259 4.340 0.035 0.000 0.211 211 L C 2.650 179.499 176.870 -0.035 0.000 1.107 211 L CA 1.353 56.164 54.840 -0.049 0.000 0.783 211 L CB -0.532 41.493 42.059 -0.056 0.000 0.919 211 L HN 0.288 nan 8.230 nan 0.000 0.442 212 R N 0.735 121.219 120.500 -0.026 0.000 2.052 212 R HA -0.151 4.210 4.340 0.035 0.000 0.226 212 R C 1.402 177.693 176.300 -0.014 0.000 1.145 212 R CA 1.377 57.466 56.100 -0.019 0.000 0.952 212 R CB -0.075 30.216 30.300 -0.015 0.000 0.847 212 R HN 0.249 nan 8.270 nan 0.000 0.431 213 E N -1.523 118.670 120.200 -0.012 0.000 4.021 213 E HA -0.319 4.052 4.350 0.035 0.000 0.204 213 E C 0.837 177.430 176.600 -0.011 0.000 0.825 213 E CA 1.327 57.720 56.400 -0.011 0.000 1.095 213 E CB -0.916 28.778 29.700 -0.010 0.000 1.537 213 E HN 0.794 nan 8.360 nan 0.000 0.379 214 G N -1.159 107.630 108.800 -0.018 0.000 2.141 214 G HA2 -0.292 3.689 3.960 0.035 0.000 0.242 214 G HA3 -0.292 3.689 3.960 0.035 0.000 0.242 214 G C 0.634 175.520 174.900 -0.023 0.000 0.982 214 G CA 0.673 45.763 45.100 -0.017 0.000 0.662 214 G HN 0.629 nan 8.290 nan 0.000 0.527 215 G N 0.343 109.125 108.800 -0.030 0.000 2.509 215 G HA2 0.259 4.240 3.960 0.035 0.000 0.218 215 G HA3 0.259 4.240 3.960 0.035 0.000 0.218 215 G C 1.502 176.365 174.900 -0.063 0.000 1.124 215 G CA 1.368 46.447 45.100 -0.036 0.000 0.776 215 G HN 1.432 nan 8.290 nan 0.000 0.547 216 G N -0.323 108.429 108.800 -0.081 0.000 2.985 216 G HA2 0.208 4.189 3.960 0.035 0.000 0.209 216 G HA3 0.208 4.189 3.960 0.035 0.000 0.209 216 G C 0.427 175.233 174.900 -0.158 0.000 1.165 216 G CA -0.202 44.827 45.100 -0.119 0.000 0.776 216 G HN 0.295 nan 8.290 nan 0.000 0.541 217 E N 0.155 120.285 120.200 -0.116 0.000 2.248 217 E HA 0.329 4.700 4.350 0.035 0.000 0.272 217 E C -0.581 175.969 176.600 -0.084 0.000 1.008 217 E CA -0.989 55.338 56.400 -0.121 0.000 0.856 217 E CB 1.114 30.800 29.700 -0.023 0.000 1.120 217 E HN 0.055 nan 8.360 nan 0.000 0.397 218 F N 1.204 121.150 119.950 -0.007 0.000 2.602 218 F HA 0.008 4.555 4.527 0.032 0.000 0.367 218 F C 0.688 176.490 175.800 0.003 0.000 1.126 218 F CA -0.046 57.950 58.000 -0.006 0.000 1.321 218 F CB 0.013 39.013 39.000 -0.000 0.000 1.094 218 F HN 0.174 nan 8.300 nan 0.000 0.594 219 L N 5.896 127.249 121.223 0.216 0.000 2.372 219 L HA 0.516 4.877 4.340 0.035 0.000 0.274 219 L C -0.896 176.038 176.870 0.107 0.000 0.988 219 L CA -0.673 54.244 54.840 0.130 0.000 0.833 219 L CB 1.341 43.454 42.059 0.090 0.000 1.236 219 L HN 0.698 nan 8.230 nan 0.000 0.410 220 M N 4.803 124.456 119.600 0.088 0.000 2.364 220 M HA 0.559 5.060 4.480 0.035 0.000 0.334 220 M C -0.805 175.540 176.300 0.074 0.000 1.107 220 M CA -0.439 54.902 55.300 0.069 0.000 0.988 220 M CB 1.292 33.920 32.600 0.047 0.000 1.673 220 M HN 0.597 nan 8.290 nan 0.000 0.441 221 R N 3.393 123.943 120.500 0.084 0.000 2.369 221 R HA 0.268 4.629 4.340 0.035 0.000 0.310 221 R C 1.070 177.431 176.300 0.102 0.000 1.141 221 R CA -0.174 55.979 56.100 0.088 0.000 1.116 221 R CB 0.565 30.921 30.300 0.093 0.000 1.135 221 R HN 1.069 nan 8.270 nan 0.000 0.529 222 G N 1.988 110.844 108.800 0.092 0.000 2.421 222 G HA2 -0.247 3.734 3.960 0.035 0.000 0.216 222 G HA3 -0.247 3.734 3.960 0.035 0.000 0.216 222 G C 1.503 176.481 174.900 0.129 0.000 1.171 222 G CA 0.236 45.400 45.100 0.106 0.000 0.775 222 G HN 0.301 nan 8.290 nan 0.000 0.543 223 R N 1.066 121.624 120.500 0.096 0.000 2.073 223 R HA -0.033 4.328 4.340 0.035 0.000 0.234 223 R C 0.203 176.593 176.300 0.150 0.000 1.134 223 R CA 1.439 57.596 56.100 0.094 0.000 0.952 223 R CB -1.478 28.849 30.300 0.046 0.000 0.850 223 R HN 0.285 nan 8.270 nan 0.000 0.433 224 P HA -0.092 nan 4.420 nan 0.000 0.217 224 P C 1.388 178.797 177.300 0.181 0.000 1.150 224 P CA 1.170 64.367 63.100 0.162 0.000 0.832 224 P CB -0.165 31.631 31.700 0.160 0.000 0.787 225 M N -1.734 117.975 119.600 0.181 0.000 2.086 225 M HA -0.122 4.379 4.480 0.035 0.000 0.261 225 M C 1.965 178.336 176.300 0.119 0.000 1.067 225 M CA 1.757 57.166 55.300 0.182 0.000 1.116 225 M CB -0.959 31.752 32.600 0.185 0.000 1.348 225 M HN -0.202 nan 8.290 nan 0.000 0.407 226 F N 0.919 120.875 119.950 0.011 0.000 2.095 226 F HA -0.263 4.285 4.527 0.035 0.000 0.298 226 F C 2.144 177.891 175.800 -0.089 0.000 1.104 226 F CA 2.021 59.996 58.000 -0.041 0.000 1.232 226 F CB -0.271 38.711 39.000 -0.030 0.000 0.987 226 F HN 0.190 nan 8.300 nan 0.000 0.475 227 E N -0.742 119.573 120.200 0.191 0.000 2.051 227 E HA -0.273 4.098 4.350 0.035 0.000 0.192 227 E C 2.264 178.793 176.600 -0.117 0.000 0.991 227 E CA 1.532 57.978 56.400 0.078 0.000 0.799 227 E CB -0.978 28.802 29.700 0.134 0.000 0.748 227 E HN 0.633 nan 8.360 nan 0.000 0.449 228 H N 0.411 119.356 119.070 -0.208 0.000 2.357 228 H HA 0.018 4.599 4.556 0.041 0.000 0.301 228 H C 1.963 176.929 175.328 -0.603 0.000 1.082 228 H CA 1.318 57.151 56.048 -0.359 0.000 1.342 228 H CB 0.288 29.818 29.762 -0.387 0.000 1.389 228 H HN 0.119 nan 8.280 nan 0.000 0.511 229 A N 0.756 123.086 122.820 -0.816 0.000 1.865 229 A HA -0.213 4.128 4.320 0.035 0.000 0.217 229 A C 2.771 179.824 177.584 -0.885 0.000 1.191 229 A CA 2.440 53.621 52.037 -1.427 0.000 0.623 229 A CB -0.932 17.476 19.000 -0.986 0.000 0.826 229 A HN 0.648 nan 8.150 nan 0.000 0.444 230 S N -0.346 114.934 115.700 -0.700 0.000 2.368 230 S HA -0.256 4.235 4.470 0.035 0.000 0.225 230 S C 1.986 176.336 174.600 -0.417 0.000 1.030 230 S CA 1.476 59.347 58.200 -0.548 0.000 0.999 230 S CB -0.616 62.209 63.200 -0.624 0.000 0.844 230 S HN 0.676 nan 8.310 nan 0.000 0.459 231 Q N 0.785 120.335 119.800 -0.416 0.000 2.084 231 Q HA -0.058 4.303 4.340 0.035 0.000 0.202 231 Q C 2.370 178.111 176.000 -0.432 0.000 0.978 231 Q CA 1.828 57.421 55.803 -0.349 0.000 0.844 231 Q CB -0.567 27.994 28.738 -0.295 0.000 0.898 231 Q HN 0.620 nan 8.270 nan 0.000 0.426 232 T N 1.276 115.454 114.554 -0.627 0.000 2.737 232 T HA -0.098 4.274 4.350 0.035 0.000 0.265 232 T C 1.874 176.295 174.700 -0.466 0.000 1.038 232 T CA 0.901 62.585 62.100 -0.693 0.000 1.144 232 T CB -0.237 68.119 68.868 -0.853 0.000 0.866 232 T HN 0.148 nan 8.240 nan 0.000 0.434 233 L N 0.736 121.734 121.223 -0.376 0.000 2.012 233 L HA -0.108 4.253 4.340 0.035 0.000 0.210 233 L C 2.685 179.464 176.870 -0.152 0.000 1.073 233 L CA 0.989 55.708 54.840 -0.201 0.000 0.748 233 L CB -0.734 41.232 42.059 -0.154 0.000 0.891 233 L HN 0.138 nan 8.230 nan 0.000 0.431 234 V N -0.203 119.606 119.914 -0.176 0.000 2.343 234 V HA -0.299 3.842 4.120 0.035 0.000 0.247 234 V C 2.678 178.702 176.094 -0.116 0.000 1.051 234 V CA 1.996 64.225 62.300 -0.120 0.000 1.036 234 V CB -0.686 31.063 31.823 -0.123 0.000 0.654 234 V HN 0.466 nan 8.190 nan 0.000 0.451 235 R N 0.777 121.174 120.500 -0.172 0.000 2.070 235 R HA -0.161 4.200 4.340 0.035 0.000 0.233 235 R C 2.383 178.613 176.300 -0.117 0.000 1.137 235 R CA 2.400 58.408 56.100 -0.154 0.000 0.945 235 R CB -0.412 29.760 30.300 -0.213 0.000 0.845 235 R HN 0.679 nan 8.270 nan 0.000 0.430 236 I N -1.806 118.677 120.570 -0.145 0.000 2.546 236 I HA 0.033 4.224 4.170 0.035 0.000 0.255 236 I C 2.220 178.333 176.117 -0.007 0.000 1.163 236 I CA 1.369 62.632 61.300 -0.061 0.000 1.457 236 I CB -0.480 37.496 38.000 -0.040 0.000 1.092 236 I HN 0.130 nan 8.210 nan 0.000 0.434 237 A N 2.255 125.063 122.820 -0.021 0.000 1.877 237 A HA -0.020 4.321 4.320 0.035 0.000 0.216 237 A C 2.426 180.013 177.584 0.005 0.000 1.186 237 A CA 1.845 53.882 52.037 0.001 0.000 0.620 237 A CB -1.594 17.406 19.000 0.000 0.000 0.822 237 A HN 0.524 nan 8.150 nan 0.000 0.443 238 G N -0.590 108.204 108.800 -0.010 0.000 2.418 238 G HA2 -0.205 3.776 3.960 0.035 0.000 0.217 238 G HA3 -0.205 3.776 3.960 0.035 0.000 0.217 238 G C 1.434 176.339 174.900 0.009 0.000 1.158 238 G CA 0.992 46.089 45.100 -0.004 0.000 0.771 238 G HN 0.646 nan 8.290 nan 0.000 0.545 239 E N -0.604 119.600 120.200 0.007 0.000 2.077 239 E HA -0.168 4.204 4.350 0.035 0.000 0.193 239 E C 2.346 178.976 176.600 0.049 0.000 0.989 239 E CA 1.275 57.687 56.400 0.021 0.000 0.800 239 E CB -0.184 29.530 29.700 0.023 0.000 0.746 239 E HN 0.402 nan 8.360 nan 0.000 0.452 240 M N 0.583 120.226 119.600 0.071 0.000 2.086 240 M HA -0.148 4.353 4.480 0.035 0.000 0.261 240 M C 1.811 178.211 176.300 0.166 0.000 1.067 240 M CA 1.382 56.759 55.300 0.130 0.000 1.116 240 M CB -0.167 32.492 32.600 0.099 0.000 1.348 240 M HN 0.035 nan 8.290 nan 0.000 0.407 241 L N 0.214 121.491 121.223 0.090 0.000 2.017 241 L HA -0.046 4.315 4.340 0.035 0.000 0.208 241 L C 2.631 179.547 176.870 0.077 0.000 1.073 241 L CA 2.145 57.033 54.840 0.080 0.000 0.745 241 L CB -2.009 40.072 42.059 0.036 0.000 0.894 241 L HN 0.432 nan 8.230 nan 0.000 0.432 242 A N -0.670 122.177 122.820 0.044 0.000 1.940 242 A HA -0.159 4.182 4.320 0.035 0.000 0.219 242 A C 2.467 180.047 177.584 -0.008 0.000 1.176 242 A CA 1.749 53.797 52.037 0.017 0.000 0.631 242 A CB -0.837 18.165 19.000 0.004 0.000 0.814 242 A HN 0.394 nan 8.150 nan 0.000 0.446 243 A N -1.224 121.583 122.820 -0.021 0.000 2.019 243 A HA -0.137 4.204 4.320 0.035 0.000 0.219 243 A C 1.664 179.032 177.584 -0.359 0.000 1.164 243 A CA 1.823 53.757 52.037 -0.172 0.000 0.644 243 A CB -0.629 18.256 19.000 -0.191 0.000 0.805 243 A HN 0.703 nan 8.150 nan 0.000 0.449 244 H N -1.240 117.832 119.070 0.002 0.000 2.592 244 H HA 0.307 4.884 4.556 0.034 0.000 0.279 244 H C -0.371 174.956 175.328 -0.002 0.000 1.089 244 H CA 0.111 56.159 56.048 -0.000 0.000 1.150 244 H CB 0.180 29.942 29.762 0.000 0.000 1.575 244 H HN 0.575 nan 8.280 nan 0.000 0.547 245 E N 0.873 121.106 120.200 0.056 0.000 2.297 245 E HA -0.203 4.168 4.350 0.035 0.000 0.228 245 E C -0.845 175.784 176.600 0.047 0.000 1.213 245 E CA 0.097 56.518 56.400 0.036 0.000 0.712 245 E CB -1.325 28.387 29.700 0.019 0.000 1.202 245 E HN 0.500 nan 8.360 nan 0.000 0.376 246 L N 0.085 121.343 121.223 0.058 0.000 2.325 246 L HA 0.452 4.813 4.340 0.035 0.000 0.278 246 L C 0.754 177.638 176.870 0.023 0.000 1.023 246 L CA -0.559 54.305 54.840 0.040 0.000 0.811 246 L CB 1.821 43.906 42.059 0.043 0.000 1.249 246 L HN 0.026 nan 8.230 nan 0.000 0.431 247 T N 0.962 115.522 114.554 0.011 0.000 2.927 247 T HA 0.361 4.732 4.350 0.035 0.000 0.281 247 T C 1.395 176.093 174.700 -0.003 0.000 0.998 247 T CA -0.544 61.559 62.100 0.004 0.000 1.019 247 T CB 0.773 69.642 68.868 0.002 0.000 1.061 247 T HN 0.498 nan 8.240 nan 0.000 0.518 248 L N 1.333 122.554 121.223 -0.004 0.000 2.051 248 L HA -0.144 4.217 4.340 0.035 0.000 0.214 248 L C 2.276 179.133 176.870 -0.022 0.000 1.076 248 L CA 1.575 56.408 54.840 -0.011 0.000 0.758 248 L CB -0.547 41.511 42.059 -0.003 0.000 0.890 248 L HN 0.669 nan 8.230 nan 0.000 0.433 249 D N -0.171 120.221 120.400 -0.014 0.000 2.309 249 D HA -0.152 4.509 4.640 0.035 0.000 0.212 249 D C 1.552 177.839 176.300 -0.022 0.000 0.968 249 D CA 0.994 54.985 54.000 -0.016 0.000 0.882 249 D CB -0.214 40.582 40.800 -0.006 0.000 0.918 249 D HN 0.408 nan 8.370 nan 0.000 0.503 250 D N -0.008 120.380 120.400 -0.021 0.000 2.347 250 D HA -0.017 4.644 4.640 0.035 0.000 0.215 250 D C 0.707 176.986 176.300 -0.035 0.000 0.976 250 D CA 0.217 54.204 54.000 -0.021 0.000 0.884 250 D CB 0.717 41.510 40.800 -0.012 0.000 0.915 250 D HN 0.182 nan 8.370 nan 0.000 0.526 251 I N 1.560 122.099 120.570 -0.051 0.000 2.353 251 I HA 0.065 4.256 4.170 0.035 0.000 0.293 251 I C 1.016 177.069 176.117 -0.107 0.000 0.992 251 I CA -0.155 61.101 61.300 -0.073 0.000 1.268 251 I CB 1.615 39.560 38.000 -0.091 0.000 1.387 251 I HN -0.221 nan 8.210 nan 0.000 0.478 252 D N 3.874 124.212 120.400 -0.105 0.000 2.379 252 D HA 0.087 4.748 4.640 0.035 0.000 0.218 252 D C 0.315 176.345 176.300 -0.451 0.000 1.006 252 D CA 0.911 54.788 54.000 -0.205 0.000 0.893 252 D CB 0.753 41.496 40.800 -0.094 0.000 1.019 252 D HN 0.487 nan 8.370 nan 0.000 0.503 253 H N -0.265 118.730 119.070 -0.125 0.000 2.894 253 H HA 0.431 5.008 4.556 0.035 0.000 0.367 253 H C -0.934 174.237 175.328 -0.261 0.000 1.144 253 H CA -0.506 55.440 56.048 -0.170 0.000 1.180 253 H CB 2.747 32.449 29.762 -0.100 0.000 1.758 253 H HN -0.282 nan 8.280 nan 0.000 0.541 254 V N 4.481 124.202 119.914 -0.321 0.000 2.444 254 V HA 0.235 4.376 4.120 0.035 0.000 0.294 254 V C -0.256 175.621 176.094 -0.361 0.000 1.022 254 V CA -0.737 61.274 62.300 -0.483 0.000 0.850 254 V CB 1.886 33.029 31.823 -1.134 0.000 0.992 254 V HN 0.480 nan 8.190 nan 0.000 0.426 255 I N 4.277 124.732 120.570 -0.191 0.000 2.354 255 I HA 0.442 4.633 4.170 0.035 0.000 0.286 255 I C -0.058 176.032 176.117 -0.046 0.000 1.007 255 I CA -0.224 61.001 61.300 -0.125 0.000 1.167 255 I CB 1.023 38.983 38.000 -0.067 0.000 1.320 255 I HN 0.727 nan 8.210 nan 0.000 0.458 256 C N 6.530 125.835 119.300 0.009 0.000 2.634 256 C HA 0.509 4.990 4.460 0.035 0.000 0.313 256 C C 0.291 175.353 174.990 0.120 0.000 1.198 256 C CA -0.569 58.508 59.018 0.099 0.000 1.605 256 C CB 1.141 29.004 27.740 0.205 0.000 2.196 256 C HN 0.882 nan 8.230 nan 0.000 0.486 257 H N 3.142 122.242 119.070 0.051 0.000 3.195 257 H HA 0.203 4.782 4.556 0.039 0.000 0.302 257 H C 0.356 175.697 175.328 0.021 0.000 0.950 257 H CA 1.803 57.880 56.048 0.049 0.000 1.398 257 H CB 0.479 30.288 29.762 0.079 0.000 1.377 257 H HN 0.733 nan 8.280 nan 0.000 0.572 258 Q N 5.127 124.713 119.800 -0.356 0.000 3.449 258 Q HA 0.209 4.570 4.340 0.035 0.000 0.272 258 Q C -2.681 173.148 176.000 -0.285 0.000 0.787 258 Q CA -1.598 54.049 55.803 -0.261 0.000 0.904 258 Q CB 1.364 30.043 28.738 -0.099 0.000 1.536 258 Q HN 0.463 nan 8.270 nan 0.000 0.387 259 P HA -0.140 nan 4.420 nan 0.000 0.223 259 P C -0.521 176.714 177.300 -0.108 0.000 1.151 259 P CA 1.214 64.171 63.100 -0.238 0.000 0.787 259 P CB 0.228 31.795 31.700 -0.221 0.000 0.788 260 N N -2.595 116.048 118.700 -0.096 0.000 2.732 260 N HA 0.163 4.924 4.740 0.035 0.000 0.259 260 N C 0.087 175.570 175.510 -0.045 0.000 1.402 260 N CA -0.856 52.168 53.050 -0.043 0.000 0.829 260 N CB 0.007 38.492 38.487 -0.003 0.000 1.495 260 N HN -0.356 nan 8.380 nan 0.000 0.511 261 L N 0.322 121.524 121.223 -0.034 0.000 2.217 261 L HA 0.243 4.604 4.340 0.035 0.000 0.211 261 L C 2.068 178.921 176.870 -0.027 0.000 1.107 261 L CA 1.317 56.133 54.840 -0.039 0.000 0.783 261 L CB -0.568 41.468 42.059 -0.039 0.000 0.919 261 L HN 0.584 nan 8.230 nan 0.000 0.442 262 R N -0.621 119.891 120.500 0.020 0.000 2.081 262 R HA -0.102 4.259 4.340 0.035 0.000 0.235 262 R C 2.127 178.527 176.300 0.166 0.000 1.131 262 R CA 1.677 57.836 56.100 0.099 0.000 0.960 262 R CB -0.431 29.953 30.300 0.141 0.000 0.856 262 R HN 0.376 nan 8.270 nan 0.000 0.436 263 I N 0.690 121.324 120.570 0.105 0.000 2.252 263 I HA -0.253 3.939 4.170 0.035 0.000 0.245 263 I C 2.422 178.447 176.117 -0.154 0.000 1.102 263 I CA 0.865 62.068 61.300 -0.161 0.000 1.385 263 I CB -0.457 37.381 38.000 -0.270 0.000 1.064 263 I HN 0.115 nan 8.210 nan 0.000 0.414 264 L N 1.407 122.561 121.223 -0.117 0.000 2.012 264 L HA -0.253 4.108 4.340 0.035 0.000 0.210 264 L C 2.023 178.744 176.870 -0.250 0.000 1.073 264 L CA 2.068 56.820 54.840 -0.146 0.000 0.748 264 L CB -0.795 41.202 42.059 -0.105 0.000 0.891 264 L HN 0.179 nan 8.230 nan 0.000 0.431 265 D N -0.532 119.761 120.400 -0.178 0.000 2.144 265 D HA -0.137 4.524 4.640 0.035 0.000 0.199 265 D C 2.202 178.399 176.300 -0.171 0.000 0.984 265 D CA 1.418 55.303 54.000 -0.192 0.000 0.834 265 D CB -0.220 40.517 40.800 -0.107 0.000 0.955 265 D HN 0.474 nan 8.370 nan 0.000 0.465 266 A N 0.573 123.334 122.820 -0.097 0.000 1.902 266 A HA -0.136 4.205 4.320 0.035 0.000 0.217 266 A C 2.512 180.016 177.584 -0.134 0.000 1.181 266 A CA 1.257 53.251 52.037 -0.072 0.000 0.623 266 A CB -0.679 18.316 19.000 -0.007 0.000 0.818 266 A HN 0.153 nan 8.150 nan 0.000 0.443 267 V N 0.191 120.000 119.914 -0.175 0.000 2.307 267 V HA -0.253 3.888 4.120 0.035 0.000 0.245 267 V C 2.760 178.764 176.094 -0.151 0.000 1.045 267 V CA 2.048 64.269 62.300 -0.132 0.000 1.024 267 V CB -0.756 31.031 31.823 -0.061 0.000 0.651 267 V HN 0.712 nan 8.190 nan 0.000 0.449 268 Q N 0.400 119.953 119.800 -0.412 0.000 2.077 268 Q HA -0.295 4.066 4.340 0.035 0.000 0.206 268 Q C 2.215 178.086 176.000 -0.216 0.000 0.989 268 Q CA 2.381 57.842 55.803 -0.569 0.000 0.853 268 Q CB -0.143 27.978 28.738 -1.027 0.000 0.907 268 Q HN 0.652 nan 8.270 nan 0.000 0.418 269 E N 0.312 120.404 120.200 -0.179 0.000 2.072 269 E HA -0.132 4.240 4.350 0.035 0.000 0.191 269 E C 2.091 178.654 176.600 -0.062 0.000 0.985 269 E CA 1.364 57.704 56.400 -0.100 0.000 0.801 269 E CB 0.010 29.660 29.700 -0.084 0.000 0.750 269 E HN 0.439 nan 8.360 nan 0.000 0.452 270 Q N -0.553 119.209 119.800 -0.064 0.000 2.172 270 Q HA -0.035 4.326 4.340 0.035 0.000 0.200 270 Q C 2.077 178.061 176.000 -0.026 0.000 0.964 270 Q CA 0.862 56.638 55.803 -0.045 0.000 0.855 270 Q CB 0.070 28.774 28.738 -0.057 0.000 0.918 270 Q HN 0.315 nan 8.270 nan 0.000 0.444 271 L N -1.060 120.159 121.223 -0.007 0.000 2.270 271 L HA 0.110 4.471 4.340 0.035 0.000 0.210 271 L C 1.237 178.122 176.870 0.026 0.000 1.104 271 L CA 0.537 55.391 54.840 0.023 0.000 0.804 271 L CB -0.159 41.948 42.059 0.080 0.000 0.937 271 L HN 0.402 nan 8.230 nan 0.000 0.450 272 G N 1.276 110.088 108.800 0.019 0.000 2.176 272 G HA2 -0.277 3.704 3.960 0.035 0.000 0.252 272 G HA3 -0.277 3.704 3.960 0.035 0.000 0.252 272 G C 0.097 175.019 174.900 0.037 0.000 1.024 272 G CA -0.122 44.988 45.100 0.016 0.000 0.755 272 G HN 0.279 nan 8.290 nan 0.000 0.507 273 I N 1.179 121.804 120.570 0.091 0.000 2.365 273 I HA 0.267 4.458 4.170 0.035 0.000 0.291 273 I C -1.694 174.492 176.117 0.114 0.000 1.004 273 I CA -2.467 58.898 61.300 0.108 0.000 1.311 273 I CB 1.300 39.397 38.000 0.162 0.000 1.401 273 I HN -0.134 nan 8.210 nan 0.000 0.491 274 P HA -0.084 nan 4.420 nan 0.000 0.264 274 P C 0.337 177.626 177.300 -0.019 0.000 1.183 274 P CA 0.128 63.205 63.100 -0.038 0.000 0.763 274 P CB 0.485 32.090 31.700 -0.158 0.000 0.807 275 Q N 3.013 122.830 119.800 0.028 0.000 2.197 275 Q HA -0.269 4.093 4.340 0.035 0.000 0.207 275 Q C 1.537 177.613 176.000 0.126 0.000 0.984 275 Q CA 1.967 57.798 55.803 0.047 0.000 0.869 275 Q CB -0.278 28.456 28.738 -0.006 0.000 0.906 275 Q HN 0.677 nan 8.270 nan 0.000 0.426 276 H N -1.386 117.750 119.070 0.110 0.000 2.521 276 H HA 0.032 4.610 4.556 0.036 0.000 0.286 276 H C 1.358 176.739 175.328 0.089 0.000 1.034 276 H CA 1.183 57.287 56.048 0.093 0.000 1.278 276 H CB -0.003 29.791 29.762 0.053 0.000 1.386 276 H HN 0.138 nan 8.280 nan 0.000 0.567 277 K N 0.026 120.248 120.400 -0.297 0.000 2.432 277 K HA 0.053 4.394 4.320 0.035 0.000 0.196 277 K C -0.574 175.922 176.600 -0.173 0.000 1.038 277 K CA 0.040 56.164 56.287 -0.270 0.000 0.986 277 K CB 0.192 32.447 32.500 -0.408 0.000 0.782 277 K HN 0.222 nan 8.250 nan 0.000 0.485 278 F N 1.540 121.415 119.950 -0.125 0.000 2.421 278 F HA 0.193 4.741 4.527 0.034 0.000 0.358 278 F C 0.578 176.276 175.800 -0.170 0.000 1.115 278 F CA -1.008 56.917 58.000 -0.124 0.000 1.160 278 F CB 0.743 39.682 39.000 -0.102 0.000 1.123 278 F HN -0.078 nan 8.300 nan 0.000 0.508 279 A N 4.265 126.937 122.820 -0.247 0.000 2.409 279 A HA 0.560 4.901 4.320 0.035 0.000 0.267 279 A C -0.531 176.819 177.584 -0.390 0.000 1.127 279 A CA -0.407 51.170 52.037 -0.766 0.000 0.795 279 A CB 0.176 18.248 19.000 -1.546 0.000 1.061 279 A HN 0.543 nan 8.150 nan 0.000 0.502 280 V N 2.968 122.785 119.914 -0.161 0.000 2.495 280 V HA 0.543 4.684 4.120 0.035 0.000 0.298 280 V C 0.975 177.135 176.094 0.108 0.000 1.031 280 V CA 0.352 62.657 62.300 0.008 0.000 0.871 280 V CB 1.540 33.401 31.823 0.063 0.000 0.988 280 V HN 1.141 nan 8.190 nan 0.000 0.432 281 T N 0.125 114.719 114.554 0.068 0.000 2.993 281 T HA 0.015 4.386 4.350 0.035 0.000 0.260 281 T C 1.426 176.164 174.700 0.063 0.000 0.939 281 T CA 0.786 62.944 62.100 0.098 0.000 0.886 281 T CB 0.623 69.542 68.868 0.086 0.000 1.209 281 T HN 0.284 nan 8.240 nan 0.000 0.518 282 V N 3.738 123.670 119.914 0.031 0.000 2.594 282 V HA -0.163 3.978 4.120 0.035 0.000 0.253 282 V C 2.304 178.413 176.094 0.025 0.000 1.069 282 V CA 2.714 65.024 62.300 0.018 0.000 1.082 282 V CB -0.636 31.176 31.823 -0.019 0.000 0.680 282 V HN 0.704 nan 8.190 nan 0.000 0.469 283 D N 1.343 121.761 120.400 0.029 0.000 2.178 283 D HA -0.267 4.394 4.640 0.035 0.000 0.201 283 D C 2.031 178.353 176.300 0.037 0.000 0.980 283 D CA 2.044 56.059 54.000 0.024 0.000 0.842 283 D CB -0.514 40.302 40.800 0.026 0.000 0.948 283 D HN 0.708 nan 8.370 nan 0.000 0.472 284 R N -1.056 119.486 120.500 0.069 0.000 2.307 284 R HA 0.237 4.598 4.340 0.035 0.000 0.200 284 R C 1.137 177.538 176.300 0.169 0.000 0.893 284 R CA -0.189 55.974 56.100 0.104 0.000 1.042 284 R CB 0.024 30.403 30.300 0.132 0.000 1.059 284 R HN 0.048 nan 8.270 nan 0.000 0.530 285 L N 0.547 121.861 121.223 0.151 0.000 2.701 285 L HA 0.382 4.743 4.340 0.035 0.000 0.238 285 L C 0.946 177.899 176.870 0.137 0.000 1.106 285 L CA 1.060 56.022 54.840 0.202 0.000 0.898 285 L CB 0.429 42.575 42.059 0.144 0.000 1.188 285 L HN 0.512 nan 8.230 nan 0.000 0.508 286 G N 0.767 109.612 108.800 0.076 0.000 2.645 286 G HA2 -0.331 3.650 3.960 0.035 0.000 0.246 286 G HA3 -0.331 3.650 3.960 0.035 0.000 0.246 286 G C 0.025 174.953 174.900 0.047 0.000 1.322 286 G CA -0.045 45.087 45.100 0.053 0.000 0.898 286 G HN 0.303 nan 8.290 nan 0.000 0.573 287 N N 0.458 119.181 118.700 0.037 0.000 2.439 287 N HA 0.495 5.256 4.740 0.035 0.000 0.249 287 N C 0.830 176.362 175.510 0.038 0.000 1.003 287 N CA -0.375 52.683 53.050 0.013 0.000 0.942 287 N CB 0.443 38.921 38.487 -0.016 0.000 1.115 287 N HN 0.474 nan 8.380 nan 0.000 0.505 288 M N 3.314 122.940 119.600 0.044 0.000 2.637 288 M HA 0.277 4.778 4.480 0.035 0.000 0.286 288 M C 1.122 177.448 176.300 0.044 0.000 1.246 288 M CA -0.324 55.011 55.300 0.059 0.000 0.978 288 M CB -0.074 32.571 32.600 0.076 0.000 1.417 288 M HN 0.675 nan 8.290 nan 0.000 0.487 289 A N 0.844 123.678 122.820 0.024 0.000 5.318 289 A HA -0.369 3.972 4.320 0.035 0.000 0.329 289 A C 1.661 179.271 177.584 0.045 0.000 1.789 289 A CA 2.364 54.414 52.037 0.022 0.000 0.711 289 A CB -2.084 16.922 19.000 0.010 0.000 1.398 289 A HN 0.723 nan 8.150 nan 0.000 0.392 290 S N 0.068 115.789 115.700 0.036 0.000 2.474 290 S HA 0.213 4.704 4.470 0.035 0.000 0.235 290 S C 1.868 176.492 174.600 0.040 0.000 0.997 290 S CA 1.701 59.922 58.200 0.035 0.000 0.949 290 S CB -0.743 62.466 63.200 0.015 0.000 0.766 290 S HN 2.177 nan 8.310 nan 0.000 0.517 291 A N 1.361 124.207 122.820 0.042 0.000 2.066 291 A HA 0.149 4.490 4.320 0.035 0.000 0.218 291 A C 2.344 179.952 177.584 0.040 0.000 1.157 291 A CA 1.191 53.254 52.037 0.044 0.000 0.670 291 A CB -0.895 18.137 19.000 0.054 0.000 0.804 291 A HN 0.542 nan 8.150 nan 0.000 0.453 292 S N -0.133 115.592 115.700 0.041 0.000 2.359 292 S HA -0.150 4.342 4.470 0.035 0.000 0.224 292 S C 2.072 176.686 174.600 0.023 0.000 1.035 292 S CA 1.966 60.184 58.200 0.030 0.000 1.018 292 S CB -0.532 62.684 63.200 0.025 0.000 0.876 292 S HN 0.693 nan 8.310 nan 0.000 0.448 293 T N 2.808 117.386 114.554 0.040 0.000 2.643 293 T HA -0.055 4.316 4.350 0.035 0.000 0.264 293 T C -0.634 174.071 174.700 0.009 0.000 1.045 293 T CA 1.507 63.627 62.100 0.033 0.000 1.155 293 T CB -1.343 67.561 68.868 0.059 0.000 0.863 293 T HN 0.399 nan 8.240 nan 0.000 0.420 294 P HA -0.014 nan 4.420 nan 0.000 0.217 294 P C 1.883 179.177 177.300 -0.011 0.000 1.151 294 P CA 0.833 63.924 63.100 -0.015 0.000 0.828 294 P CB -0.375 31.320 31.700 -0.009 0.000 0.788 295 V N -0.359 119.552 119.914 -0.004 0.000 2.427 295 V HA -0.169 3.972 4.120 0.035 0.000 0.248 295 V C 2.075 178.091 176.094 -0.130 0.000 1.051 295 V CA 2.776 65.035 62.300 -0.067 0.000 1.048 295 V CB -1.904 29.881 31.823 -0.064 0.000 0.666 295 V HN 0.048 nan 8.190 nan 0.000 0.456 296 T N 1.131 115.661 114.554 -0.040 0.000 2.746 296 T HA -0.124 4.247 4.350 0.035 0.000 0.267 296 T C 1.796 176.562 174.700 0.109 0.000 1.039 296 T CA 2.012 64.131 62.100 0.032 0.000 1.142 296 T CB -0.410 68.445 68.868 -0.022 0.000 0.866 296 T HN 0.445 nan 8.240 nan 0.000 0.444 297 L N 1.359 122.612 121.223 0.051 0.000 2.046 297 L HA 0.077 4.438 4.340 0.035 0.000 0.208 297 L C 2.599 179.561 176.870 0.153 0.000 1.077 297 L CA 1.796 56.700 54.840 0.106 0.000 0.747 297 L CB -1.009 41.055 42.059 0.009 0.000 0.896 297 L HN 0.229 nan 8.230 nan 0.000 0.432 298 A N -1.022 121.820 122.820 0.036 0.000 1.898 298 A HA -0.210 4.131 4.320 0.035 0.000 0.216 298 A C 2.278 179.928 177.584 0.110 0.000 1.181 298 A CA 1.978 54.052 52.037 0.061 0.000 0.620 298 A CB -0.508 18.570 19.000 0.132 0.000 0.819 298 A HN 0.503 nan 8.150 nan 0.000 0.442 299 M N -2.044 117.517 119.600 -0.064 0.000 2.175 299 M HA -0.043 4.458 4.480 0.035 0.000 0.264 299 M C 1.533 177.798 176.300 -0.058 0.000 1.063 299 M CA 1.483 56.693 55.300 -0.151 0.000 1.119 299 M CB -0.271 32.150 32.600 -0.298 0.000 1.377 299 M HN 0.466 nan 8.290 nan 0.000 0.415 300 F N -1.717 118.241 119.950 0.013 0.000 2.789 300 F HA -0.058 4.491 4.527 0.036 0.000 0.300 300 F C 1.989 177.815 175.800 0.043 0.000 1.132 300 F CA 0.106 58.118 58.000 0.019 0.000 1.404 300 F CB -0.208 38.788 39.000 -0.007 0.000 1.114 300 F HN 0.309 nan 8.300 nan 0.000 0.584 301 W N 2.896 124.215 121.300 0.031 0.000 2.304 301 W HA -0.210 4.471 4.660 0.035 0.000 0.315 301 W C -0.915 175.587 176.519 -0.029 0.000 1.233 301 W CA 1.827 59.161 57.345 -0.018 0.000 1.261 301 W CB -1.428 28.026 29.460 -0.010 0.000 1.150 301 W HN -0.005 nan 8.180 nan 0.000 0.494 302 P HA -0.147 nan 4.420 nan 0.000 0.219 302 P C 0.793 178.050 177.300 -0.072 0.000 1.146 302 P CA 1.909 65.010 63.100 0.001 0.000 0.808 302 P CB -0.323 31.395 31.700 0.029 0.000 0.779 303 D N -1.011 119.343 120.400 -0.076 0.000 2.347 303 D HA 0.032 4.693 4.640 0.035 0.000 0.215 303 D C 0.790 177.013 176.300 -0.128 0.000 0.976 303 D CA 0.476 54.447 54.000 -0.049 0.000 0.884 303 D CB -0.108 40.715 40.800 0.038 0.000 0.915 303 D HN 0.258 nan 8.370 nan 0.000 0.526 304 I N 2.278 122.651 120.570 -0.328 0.000 2.312 304 I HA 0.033 4.224 4.170 0.035 0.000 0.291 304 I C 0.471 176.410 176.117 -0.296 0.000 1.031 304 I CA -0.524 60.496 61.300 -0.466 0.000 1.293 304 I CB 0.763 38.328 38.000 -0.724 0.000 1.403 304 I HN -0.314 nan 8.210 nan 0.000 0.484 305 Q N 7.390 127.122 119.800 -0.114 0.000 2.260 305 Q HA 0.390 4.751 4.340 0.035 0.000 0.238 305 Q C -2.280 173.668 176.000 -0.085 0.000 0.948 305 Q CA -2.083 53.674 55.803 -0.077 0.000 0.895 305 Q CB 0.522 29.256 28.738 -0.007 0.000 1.218 305 Q HN 0.281 nan 8.270 nan 0.000 0.470 306 P HA 0.004 nan 4.420 nan 0.000 0.262 306 P C 0.580 177.860 177.300 -0.032 0.000 1.182 306 P CA 1.197 64.269 63.100 -0.048 0.000 0.761 306 P CB 0.291 31.975 31.700 -0.027 0.000 0.795 307 G N 1.661 110.441 108.800 -0.034 0.000 2.217 307 G HA2 -0.235 3.746 3.960 0.035 0.000 0.246 307 G HA3 -0.235 3.746 3.960 0.035 0.000 0.246 307 G C 0.159 175.047 174.900 -0.021 0.000 0.990 307 G CA -0.365 44.718 45.100 -0.027 0.000 0.627 307 G HN 0.565 nan 8.290 nan 0.000 0.522 308 Q N 0.382 120.175 119.800 -0.011 0.000 2.340 308 Q HA 0.513 4.874 4.340 0.035 0.000 0.249 308 Q C 0.375 176.389 176.000 0.022 0.000 0.957 308 Q CA -0.124 55.692 55.803 0.021 0.000 0.882 308 Q CB 0.767 29.555 28.738 0.083 0.000 1.235 308 Q HN 0.370 nan 8.270 nan 0.000 0.439 309 R N 1.029 121.545 120.500 0.027 0.000 2.346 309 R HA 0.431 4.792 4.340 0.035 0.000 0.311 309 R C -1.016 175.316 176.300 0.054 0.000 0.983 309 R CA -0.438 55.673 56.100 0.019 0.000 0.880 309 R CB 1.205 31.496 30.300 -0.016 0.000 1.100 309 R HN 0.316 nan 8.270 nan 0.000 0.453 310 V N 4.740 124.704 119.914 0.082 0.000 2.495 310 V HA 0.324 4.465 4.120 0.035 0.000 0.298 310 V C -0.670 175.457 176.094 0.056 0.000 1.031 310 V CA -0.947 61.405 62.300 0.088 0.000 0.871 310 V CB 1.740 33.638 31.823 0.124 0.000 0.988 310 V HN 0.488 nan 8.190 nan 0.000 0.432 311 L N 6.372 127.591 121.223 -0.006 0.000 2.287 311 L HA 0.692 5.053 4.340 0.035 0.000 0.287 311 L C -0.481 176.374 176.870 -0.025 0.000 1.022 311 L CA 0.087 54.914 54.840 -0.022 0.000 0.814 311 L CB 1.606 43.624 42.059 -0.069 0.000 1.217 311 L HN 0.467 nan 8.230 nan 0.000 0.420 312 V N 6.630 126.555 119.914 0.019 0.000 2.417 312 V HA 0.510 4.651 4.120 0.035 0.000 0.291 312 V C -0.206 175.916 176.094 0.046 0.000 1.024 312 V CA -0.544 61.772 62.300 0.026 0.000 0.861 312 V CB 1.496 33.348 31.823 0.047 0.000 0.985 312 V HN 0.592 nan 8.190 nan 0.000 0.436 313 L N 4.089 125.345 121.223 0.055 0.000 2.376 313 L HA 0.664 5.025 4.340 0.035 0.000 0.275 313 L C -0.164 176.785 176.870 0.130 0.000 0.987 313 L CA -0.094 54.800 54.840 0.089 0.000 0.828 313 L CB 2.156 44.258 42.059 0.072 0.000 1.249 313 L HN 0.652 nan 8.230 nan 0.000 0.409 314 T N 1.405 116.051 114.554 0.153 0.000 2.924 314 T HA 0.671 5.043 4.350 0.035 0.000 0.291 314 T C -1.782 173.013 174.700 0.159 0.000 1.045 314 T CA -0.328 61.867 62.100 0.159 0.000 1.015 314 T CB 1.542 70.494 68.868 0.140 0.000 1.103 314 T HN 0.446 nan 8.240 nan 0.000 0.496 315 Y N 0.738 120.907 120.300 -0.219 0.000 2.552 315 Y HA 0.629 5.199 4.550 0.033 0.000 0.337 315 Y C -0.491 175.164 175.900 -0.408 0.000 1.094 315 Y CA -0.334 57.580 58.100 -0.309 0.000 1.028 315 Y CB 1.783 39.925 38.460 -0.531 0.000 1.321 315 Y HN 0.923 nan 8.280 nan 0.000 0.456 316 G N 1.610 109.946 108.800 -0.772 0.000 2.695 316 G HA2 0.474 4.455 3.960 0.035 0.000 0.290 316 G HA3 0.474 4.455 3.960 0.035 0.000 0.290 316 G C -1.276 173.312 174.900 -0.521 0.000 1.410 316 G CA -0.620 44.209 45.100 -0.452 0.000 0.844 316 G HN 0.992 nan 8.290 nan 0.000 0.478 317 S N -1.097 114.464 115.700 -0.231 0.000 2.569 317 S HA 0.549 5.040 4.470 0.035 0.000 0.274 317 S C 1.235 175.703 174.600 -0.220 0.000 1.353 317 S CA 1.149 59.243 58.200 -0.177 0.000 1.023 317 S CB 1.286 64.404 63.200 -0.137 0.000 0.876 317 S HN 2.565 nan 8.310 nan 0.000 0.540 318 G N 0.867 109.565 108.800 -0.171 0.000 3.736 318 G HA2 0.229 4.210 3.960 0.035 0.000 0.196 318 G HA3 0.229 4.210 3.960 0.035 0.000 0.196 318 G C 0.158 175.101 174.900 0.071 0.000 1.811 318 G CA 0.000 45.039 45.100 -0.103 0.000 1.175 318 G HN 1.605 nan 8.290 nan 0.000 0.429 319 A N 0.993 123.889 122.820 0.127 0.000 2.351 319 A HA 0.739 5.080 4.320 0.035 0.000 0.257 319 A C 0.655 178.173 177.584 -0.109 0.000 1.087 319 A CA 1.286 53.322 52.037 -0.002 0.000 0.798 319 A CB 0.297 19.446 19.000 0.248 0.000 1.033 319 A HN 1.792 nan 8.150 nan 0.000 0.488 320 T N -1.398 112.984 114.554 -0.287 0.000 2.924 320 T HA 0.795 5.166 4.350 0.035 0.000 0.291 320 T C -0.680 173.958 174.700 -0.104 0.000 1.045 320 T CA -0.482 61.427 62.100 -0.318 0.000 1.015 320 T CB 1.211 69.820 68.868 -0.432 0.000 1.103 320 T HN 1.517 nan 8.240 nan 0.000 0.496 321 W N -0.770 120.553 121.300 0.040 0.000 2.959 321 W HA 0.810 5.477 4.660 0.011 0.000 0.358 321 W C -0.856 175.750 176.519 0.146 0.000 1.228 321 W CA -1.155 56.226 57.345 0.060 0.000 1.183 321 W CB 0.750 30.263 29.460 0.089 0.000 1.467 321 W HN 1.098 nan 8.180 nan 0.000 0.578 322 G N -0.027 109.021 108.800 0.412 0.000 2.667 322 G HA2 0.776 4.758 3.960 0.035 0.000 0.294 322 G HA3 0.776 4.758 3.960 0.035 0.000 0.294 322 G C -2.208 172.817 174.900 0.209 0.000 1.467 322 G CA -0.307 44.943 45.100 0.250 0.000 0.852 322 G HN 1.414 nan 8.290 nan 0.000 0.521 323 A N -0.465 122.447 122.820 0.154 0.000 2.393 323 A HA 1.036 5.377 4.320 0.035 0.000 0.306 323 A C -0.166 177.468 177.584 0.083 0.000 1.050 323 A CA 0.024 52.127 52.037 0.110 0.000 0.724 323 A CB 1.713 20.775 19.000 0.104 0.000 1.248 323 A HN 2.365 nan 8.150 nan 0.000 0.424 324 A N 1.083 123.945 122.820 0.071 0.000 2.435 324 A HA 0.779 5.120 4.320 0.035 0.000 0.304 324 A C -1.597 176.023 177.584 0.061 0.000 1.064 324 A CA -0.459 51.620 52.037 0.071 0.000 0.727 324 A CB 1.421 20.474 19.000 0.088 0.000 1.284 324 A HN 1.583 nan 8.150 nan 0.000 0.415 325 L N 1.599 122.846 121.223 0.040 0.000 2.349 325 L HA 0.693 5.054 4.340 0.035 0.000 0.278 325 L C -1.515 175.396 176.870 0.067 0.000 0.996 325 L CA -0.385 54.456 54.840 0.002 0.000 0.825 325 L CB 1.167 43.134 42.059 -0.153 0.000 1.243 325 L HN 0.673 nan 8.230 nan 0.000 0.412 326 Y N 4.644 124.937 120.300 -0.011 0.000 2.425 326 Y HA 0.654 5.224 4.550 0.034 0.000 0.344 326 Y C -0.775 175.129 175.900 0.008 0.000 0.969 326 Y CA -0.734 57.384 58.100 0.029 0.000 1.052 326 Y CB 1.412 39.937 38.460 0.108 0.000 1.215 326 Y HN 0.672 nan 8.280 nan 0.000 0.451 327 R N 5.532 125.781 120.500 -0.418 0.000 2.409 327 R HA 0.386 4.747 4.340 0.035 0.000 0.313 327 R C -1.129 175.013 176.300 -0.263 0.000 0.953 327 R CA -0.742 55.229 56.100 -0.215 0.000 0.849 327 R CB 0.905 31.106 30.300 -0.165 0.000 1.171 327 R HN 0.688 nan 8.270 nan 0.000 0.458 328 K N 5.236 125.618 120.400 -0.030 0.000 2.448 328 K HA 0.113 4.454 4.320 0.035 0.000 0.278 328 K C -2.137 174.442 176.600 -0.035 0.000 1.009 328 K CA -1.257 55.039 56.287 0.015 0.000 0.995 328 K CB 0.615 33.078 32.500 -0.063 0.000 0.917 328 K HN 0.412 nan 8.250 nan 0.000 0.481 329 P HA 0.000 nan 4.420 nan 0.000 0.216 329 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 329 P CB 0.000 31.708 31.700 0.013 0.000 0.726