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 2d3c_1_G DATA FIRST_RESID 3 DATA SEQUENCE CLTDLVNLNL SDTTEKIIAE YIWIGGSGMD LRSKARTLPG PVTDPSKLPK DATA SEQUENCE WNYDGSSTGQ APGEDSEVIL YPQAIFKDPF RRGNNILVMC DCYTPAGEPI DATA SEQUENCE PTNKRYSAAK IFSSPEVAAE EPWYGIEQEY TLLQKDTNWP LGWPIGGFPG DATA SEQUENCE PQGPYYCGIG AEKSFGRDIV DAHYKACLYA GINISGINGE VMPGQWEFQV DATA SEQUENCE GPSVGISSGD QVWVARYILE RITEIAGVVV TFDPKPIPGD WNGAGAHTNY DATA SEQUENCE STESMRKEGG YEVIKAAIEK LKLRHKEHIA AYGEGNERRL TGRHETADIN DATA SEQUENCE TFSWGVANRG ASVRVGRETE QNGKGYFEDR RPASNMDPYV VTSMIAETTI DATA SEQUENCE VWK 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.990 174.990 0.000 0.000 1.270 3 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 3 C CB 0.000 27.739 27.740 -0.001 0.000 2.134 4 L N 1.914 123.136 121.223 -0.001 0.000 2.162 4 L HA 0.116 4.456 4.340 0.000 0.000 0.205 4 L C 2.749 179.620 176.870 0.001 0.000 1.086 4 L CA 2.906 57.746 54.840 -0.001 0.000 0.778 4 L CB -0.514 41.543 42.059 -0.003 0.000 0.928 4 L HN 0.964 nan 8.230 nan 0.000 0.446 5 T N -5.157 109.397 114.554 -0.000 0.000 3.055 5 T HA -0.082 4.268 4.350 0.000 0.000 0.265 5 T C 1.503 176.204 174.700 0.003 0.000 1.111 5 T CA 0.753 62.853 62.100 0.001 0.000 1.118 5 T CB -0.345 68.522 68.868 -0.001 0.000 0.909 5 T HN 0.175 nan 8.240 nan 0.000 0.501 6 D N 1.450 121.852 120.400 0.002 0.000 2.144 6 D HA 0.044 4.684 4.640 0.000 0.000 0.200 6 D C 2.016 178.320 176.300 0.006 0.000 0.978 6 D CA 0.794 54.796 54.000 0.003 0.000 0.833 6 D CB -0.125 40.677 40.800 0.003 0.000 0.961 6 D HN 0.408 nan 8.370 nan 0.000 0.470 7 L N 0.110 121.337 121.223 0.007 0.000 2.095 7 L HA -0.071 4.269 4.340 0.000 0.000 0.204 7 L C 2.476 179.355 176.870 0.015 0.000 1.080 7 L CA 0.412 55.258 54.840 0.011 0.000 0.759 7 L CB -0.277 41.787 42.059 0.010 0.000 0.914 7 L HN -0.109 nan 8.230 nan 0.000 0.439 8 V N 0.094 120.017 119.914 0.014 0.000 2.594 8 V HA -0.199 3.921 4.120 0.000 0.000 0.253 8 V C 1.407 177.517 176.094 0.025 0.000 1.069 8 V CA 1.414 63.727 62.300 0.021 0.000 1.082 8 V CB -0.577 31.257 31.823 0.019 0.000 0.680 8 V HN 0.495 nan 8.190 nan 0.000 0.469 9 N N -0.315 118.395 118.700 0.017 0.000 2.214 9 N HA 0.231 4.971 4.740 0.000 0.000 0.214 9 N C 0.308 175.826 175.510 0.013 0.000 1.132 9 N CA -0.050 53.008 53.050 0.013 0.000 0.856 9 N CB 0.277 38.766 38.487 0.003 0.000 1.020 9 N HN 0.374 nan 8.380 nan 0.000 0.509 10 L N 1.587 122.820 121.223 0.017 0.000 2.615 10 L HA -0.081 4.259 4.340 0.000 0.000 0.284 10 L C 0.724 177.606 176.870 0.020 0.000 1.237 10 L CA 0.251 55.101 54.840 0.017 0.000 0.905 10 L CB 0.160 42.230 42.059 0.018 0.000 1.149 10 L HN 0.027 nan 8.230 nan 0.000 0.499 11 N N 3.664 122.374 118.700 0.017 0.000 2.411 11 N HA 0.137 4.877 4.740 0.000 0.000 0.259 11 N C 0.671 176.193 175.510 0.020 0.000 1.103 11 N CA -0.013 53.049 53.050 0.020 0.000 0.954 11 N CB 0.999 39.495 38.487 0.016 0.000 1.085 11 N HN 0.521 nan 8.380 nan 0.000 0.485 12 L N 1.798 123.036 121.223 0.025 0.000 2.179 12 L HA -0.066 4.274 4.340 0.000 0.000 0.208 12 L C 1.897 178.779 176.870 0.019 0.000 1.096 12 L CA 0.440 55.294 54.840 0.023 0.000 0.779 12 L CB -0.267 41.809 42.059 0.028 0.000 0.922 12 L HN 0.502 nan 8.230 nan 0.000 0.443 13 S N 0.241 115.953 115.700 0.020 0.000 2.413 13 S HA -0.236 4.234 4.470 0.000 0.000 0.237 13 S C 1.232 175.839 174.600 0.012 0.000 1.044 13 S CA 1.719 59.929 58.200 0.016 0.000 1.024 13 S CB -0.393 62.817 63.200 0.018 0.000 0.829 13 S HN 0.482 nan 8.310 nan 0.000 0.475 14 D N 0.209 120.617 120.400 0.012 0.000 2.371 14 D HA 0.047 4.687 4.640 0.000 0.000 0.221 14 D C 1.425 177.730 176.300 0.008 0.000 0.986 14 D CA 0.920 54.925 54.000 0.009 0.000 0.899 14 D CB -0.079 40.726 40.800 0.009 0.000 0.902 14 D HN 0.473 nan 8.370 nan 0.000 0.530 15 T N -2.096 112.463 114.554 0.009 0.000 3.168 15 T HA 0.101 4.451 4.350 0.000 0.000 0.261 15 T C 0.843 175.548 174.700 0.008 0.000 0.931 15 T CA 0.177 62.282 62.100 0.008 0.000 0.949 15 T CB 1.015 69.889 68.868 0.010 0.000 1.229 15 T HN 0.221 nan 8.240 nan 0.000 0.504 16 T N -0.443 114.116 114.554 0.009 0.000 2.812 16 T HA 0.516 4.866 4.350 0.000 0.000 0.294 16 T C -0.104 174.600 174.700 0.008 0.000 1.159 16 T CA -0.743 61.361 62.100 0.007 0.000 1.008 16 T CB 2.393 71.265 68.868 0.007 0.000 1.289 16 T HN -0.074 nan 8.240 nan 0.000 0.514 17 E N -0.066 120.137 120.200 0.005 0.000 2.385 17 E HA 0.083 4.433 4.350 0.000 0.000 0.194 17 E C 0.271 176.873 176.600 0.005 0.000 1.013 17 E CA 0.134 56.536 56.400 0.004 0.000 0.866 17 E CB 0.200 29.899 29.700 -0.001 0.000 0.832 17 E HN 0.440 nan 8.360 nan 0.000 0.500 18 K N 0.859 121.262 120.400 0.006 0.000 2.440 18 K HA 0.107 4.427 4.320 0.000 0.000 0.270 18 K C -0.370 176.239 176.600 0.015 0.000 0.980 18 K CA 0.221 56.512 56.287 0.006 0.000 0.953 18 K CB 0.557 33.060 32.500 0.006 0.000 0.925 18 K HN -0.133 nan 8.250 nan 0.000 0.497 19 I N 2.097 122.677 120.570 0.015 0.000 2.785 19 I HA 0.353 4.523 4.170 0.000 0.000 0.302 19 I C -0.660 175.481 176.117 0.039 0.000 1.069 19 I CA -0.591 60.725 61.300 0.028 0.000 1.045 19 I CB 1.887 39.900 38.000 0.021 0.000 1.236 19 I HN 0.425 nan 8.210 nan 0.000 0.429 20 I N 4.687 125.294 120.570 0.062 0.000 2.362 20 I HA 0.638 4.808 4.170 0.000 0.000 0.289 20 I C -0.278 175.908 176.117 0.116 0.000 0.994 20 I CA -0.669 60.683 61.300 0.086 0.000 1.158 20 I CB 1.545 39.604 38.000 0.098 0.000 1.315 20 I HN 0.591 nan 8.210 nan 0.000 0.451 21 A N 5.032 127.938 122.820 0.144 0.000 2.303 21 A HA 0.605 4.925 4.320 0.000 0.000 0.320 21 A C -0.526 177.256 177.584 0.331 0.000 1.192 21 A CA -0.476 51.681 52.037 0.200 0.000 0.821 21 A CB 1.118 20.244 19.000 0.209 0.000 1.188 21 A HN 0.695 nan 8.150 nan 0.000 0.492 22 E N 1.896 122.270 120.200 0.291 0.000 2.073 22 E HA 0.467 4.817 4.350 0.000 0.000 0.269 22 E C -1.756 175.052 176.600 0.347 0.000 0.917 22 E CA -0.199 56.399 56.400 0.331 0.000 0.757 22 E CB 0.214 30.049 29.700 0.225 0.000 1.111 22 E HN 0.488 nan 8.360 nan 0.000 0.410 23 Y N 4.149 124.630 120.300 0.301 0.000 2.365 23 Y HA 0.330 4.880 4.550 0.000 0.000 0.340 23 Y C 0.188 176.257 175.900 0.281 0.000 1.016 23 Y CA -0.510 57.791 58.100 0.334 0.000 1.196 23 Y CB 0.587 39.365 38.460 0.531 0.000 1.167 23 Y HN 0.451 nan 8.280 nan 0.000 0.509 24 I N 4.377 125.089 120.570 0.236 0.000 2.412 24 I HA 0.396 4.567 4.170 0.000 0.000 0.296 24 I C -0.692 175.558 176.117 0.221 0.000 0.987 24 I CA -0.681 60.623 61.300 0.007 0.000 1.180 24 I CB 1.143 38.956 38.000 -0.311 0.000 1.340 24 I HN 0.740 nan 8.210 nan 0.000 0.455 25 W N 5.541 126.768 121.300 -0.122 0.000 3.039 25 W HA 0.801 5.461 4.660 0.001 0.000 0.354 25 W C -2.110 174.271 176.519 -0.231 0.000 1.206 25 W CA -1.019 56.231 57.345 -0.158 0.000 1.134 25 W CB 0.461 29.833 29.460 -0.148 0.000 1.493 25 W HN 0.072 nan 8.180 nan 0.000 0.591 26 I N 2.496 123.032 120.570 -0.056 0.000 2.377 26 I HA 0.592 4.762 4.170 0.000 0.000 0.293 26 I C 0.864 176.953 176.117 -0.047 0.000 0.987 26 I CA -0.648 60.494 61.300 -0.263 0.000 1.185 26 I CB 1.266 38.980 38.000 -0.478 0.000 1.341 26 I HN 0.738 nan 8.210 nan 0.000 0.455 27 G N 2.949 111.677 108.800 -0.120 0.000 2.525 27 G HA2 0.348 4.308 3.960 0.000 0.000 0.287 27 G HA3 0.348 4.308 3.960 0.000 0.000 0.287 27 G C 1.049 175.969 174.900 0.033 0.000 1.350 27 G CA -0.062 45.041 45.100 0.005 0.000 1.039 27 G HN 0.783 nan 8.290 nan 0.000 0.513 28 G N -0.574 108.262 108.800 0.060 0.000 2.485 28 G HA2 -0.190 3.770 3.960 0.000 0.000 0.221 28 G HA3 -0.190 3.770 3.960 0.000 0.000 0.221 28 G C 1.915 176.832 174.900 0.029 0.000 1.115 28 G CA 1.932 47.061 45.100 0.049 0.000 0.751 28 G HN 1.048 nan 8.290 nan 0.000 0.567 29 S N -0.796 114.917 115.700 0.021 0.000 2.558 29 S HA 0.359 4.829 4.470 0.000 0.000 0.217 29 S C 1.944 176.564 174.600 0.034 0.000 0.975 29 S CA 0.950 59.166 58.200 0.027 0.000 0.912 29 S CB -0.043 63.174 63.200 0.029 0.000 0.776 29 S HN 1.538 nan 8.310 nan 0.000 0.526 30 G N 0.796 109.607 108.800 0.018 0.000 2.184 30 G HA2 -0.235 3.725 3.960 0.000 0.000 0.264 30 G HA3 -0.235 3.725 3.960 0.000 0.000 0.264 30 G C 0.570 175.520 174.900 0.083 0.000 0.975 30 G CA 0.712 45.828 45.100 0.028 0.000 0.642 30 G HN 0.486 nan 8.290 nan 0.000 0.536 31 M N 0.874 120.520 119.600 0.078 0.000 2.268 31 M HA 0.213 4.693 4.480 0.000 0.000 0.355 31 M C -0.210 176.157 176.300 0.113 0.000 0.938 31 M CA 0.308 55.702 55.300 0.156 0.000 1.025 31 M CB 0.490 33.169 32.600 0.131 0.000 1.773 31 M HN 0.437 nan 8.290 nan 0.000 0.613 32 D N 1.612 122.020 120.400 0.013 0.000 2.349 32 D HA 0.361 5.001 4.640 0.000 0.000 0.232 32 D C -0.421 175.802 176.300 -0.129 0.000 1.071 32 D CA -0.269 53.715 54.000 -0.027 0.000 0.832 32 D CB 1.634 42.408 40.800 -0.043 0.000 1.086 32 D HN 0.140 nan 8.370 nan 0.000 0.504 33 L N 2.132 123.305 121.223 -0.085 0.000 2.397 33 L HA 0.349 4.689 4.340 0.000 0.000 0.271 33 L C 0.876 177.551 176.870 -0.326 0.000 1.148 33 L CA -0.330 54.410 54.840 -0.168 0.000 0.825 33 L CB 0.585 42.684 42.059 0.067 0.000 1.117 33 L HN 0.183 nan 8.230 nan 0.000 0.456 34 R N 1.749 121.832 120.500 -0.695 0.000 2.795 34 R HA 0.706 5.046 4.340 0.000 0.000 0.275 34 R C -1.116 174.489 176.300 -1.159 0.000 0.981 34 R CA -0.759 54.738 56.100 -1.005 0.000 0.917 34 R CB 2.145 31.483 30.300 -1.603 0.000 1.202 34 R HN 0.729 nan 8.270 nan 0.000 0.469 35 S N 0.204 115.481 115.700 -0.706 0.000 2.537 35 S HA 0.668 5.138 4.470 0.000 0.000 0.270 35 S C -1.047 173.559 174.600 0.009 0.000 1.142 35 S CA -1.004 57.035 58.200 -0.270 0.000 0.870 35 S CB 2.530 65.734 63.200 0.006 0.000 1.112 35 S HN 0.653 nan 8.310 nan 0.000 0.466 36 K N 0.455 121.024 120.400 0.282 0.000 2.466 36 K HA 0.927 5.247 4.320 0.000 0.000 0.260 36 K C -1.043 175.809 176.600 0.421 0.000 1.011 36 K CA -1.210 55.238 56.287 0.268 0.000 0.871 36 K CB 1.888 34.486 32.500 0.164 0.000 1.404 36 K HN 0.937 nan 8.250 nan 0.000 0.450 37 A N 1.132 124.186 122.820 0.390 0.000 2.374 37 A HA 0.749 5.069 4.320 0.000 0.000 0.317 37 A C -1.053 176.749 177.584 0.364 0.000 1.094 37 A CA -1.030 51.240 52.037 0.389 0.000 0.765 37 A CB 1.129 20.279 19.000 0.249 0.000 1.268 37 A HN 0.882 nan 8.150 nan 0.000 0.438 38 R N 0.196 120.793 120.500 0.161 0.000 2.837 38 R HA 0.744 5.084 4.340 0.000 0.000 0.271 38 R C -1.278 174.998 176.300 -0.040 0.000 0.993 38 R CA -0.525 55.529 56.100 -0.076 0.000 0.931 38 R CB 1.247 31.145 30.300 -0.671 0.000 1.206 38 R HN 0.457 nan 8.270 nan 0.000 0.474 39 T N 2.775 117.297 114.554 -0.054 0.000 2.856 39 T HA 0.414 4.764 4.350 0.000 0.000 0.292 39 T C 0.086 174.746 174.700 -0.066 0.000 0.980 39 T CA -0.526 61.556 62.100 -0.031 0.000 1.091 39 T CB 0.637 69.496 68.868 -0.014 0.000 0.936 39 T HN 0.293 nan 8.240 nan 0.000 0.503 40 L N 3.917 125.119 121.223 -0.036 0.000 2.341 40 L HA 0.391 4.732 4.340 0.000 0.000 0.267 40 L C -1.737 175.118 176.870 -0.025 0.000 1.009 40 L CA -2.669 52.145 54.840 -0.042 0.000 0.819 40 L CB 2.302 44.346 42.059 -0.026 0.000 1.323 40 L HN 0.353 nan 8.230 nan 0.000 0.425 41 P HA 0.033 nan 4.420 nan 0.000 0.222 41 P C 0.279 177.571 177.300 -0.013 0.000 1.153 41 P CA 0.451 63.539 63.100 -0.021 0.000 0.798 41 P CB 0.411 32.097 31.700 -0.024 0.000 0.796 42 G N -1.513 107.279 108.800 -0.013 0.000 2.649 42 G HA2 0.504 4.464 3.960 0.000 0.000 0.290 42 G HA3 0.504 4.464 3.960 0.000 0.000 0.290 42 G C -3.269 171.625 174.900 -0.009 0.000 1.426 42 G CA -1.347 43.748 45.100 -0.010 0.000 0.794 42 G HN -0.328 nan 8.290 nan 0.000 0.483 43 P HA 0.354 nan 4.420 nan 0.000 0.266 43 P C -0.571 176.718 177.300 -0.018 0.000 1.193 43 P CA -0.156 62.937 63.100 -0.010 0.000 0.770 43 P CB 1.075 32.768 31.700 -0.012 0.000 0.836 44 V N 1.871 121.771 119.914 -0.023 0.000 2.760 44 V HA 0.327 4.447 4.120 0.000 0.000 0.309 44 V C 0.686 176.753 176.094 -0.045 0.000 1.077 44 V CA -0.345 61.935 62.300 -0.033 0.000 0.910 44 V CB 2.061 33.864 31.823 -0.033 0.000 1.008 44 V HN 0.645 nan 8.190 nan 0.000 0.424 45 T N -0.819 113.705 114.554 -0.051 0.000 2.975 45 T HA 0.175 4.526 4.350 0.000 0.000 0.257 45 T C 0.055 174.709 174.700 -0.077 0.000 1.003 45 T CA 0.025 62.085 62.100 -0.067 0.000 0.932 45 T CB 0.262 69.093 68.868 -0.061 0.000 1.087 45 T HN 0.639 nan 8.240 nan 0.000 0.512 46 D N 1.718 122.080 120.400 -0.064 0.000 2.308 46 D HA 0.402 5.042 4.640 0.000 0.000 0.242 46 D C -1.895 174.367 176.300 -0.064 0.000 1.059 46 D CA -2.494 51.467 54.000 -0.064 0.000 0.830 46 D CB 2.127 42.898 40.800 -0.049 0.000 1.161 46 D HN -0.242 nan 8.370 nan 0.000 0.494 47 P HA -0.202 nan 4.420 nan 0.000 0.216 47 P C 0.997 178.270 177.300 -0.046 0.000 1.154 47 P CA 1.331 64.392 63.100 -0.065 0.000 0.865 47 P CB 0.027 31.693 31.700 -0.056 0.000 0.789 48 S N -1.465 114.209 115.700 -0.042 0.000 2.555 48 S HA -0.002 4.468 4.470 0.000 0.000 0.230 48 S C 1.418 175.992 174.600 -0.044 0.000 0.978 48 S CA 0.645 58.818 58.200 -0.045 0.000 0.934 48 S CB -0.684 62.490 63.200 -0.043 0.000 0.766 48 S HN 0.240 nan 8.310 nan 0.000 0.533 49 K N 0.450 120.826 120.400 -0.040 0.000 2.374 49 K HA 0.344 4.664 4.320 0.000 0.000 0.196 49 K C -0.205 176.377 176.600 -0.030 0.000 1.023 49 K CA -0.078 56.187 56.287 -0.036 0.000 1.103 49 K CB 0.124 32.603 32.500 -0.035 0.000 0.848 49 K HN 0.371 nan 8.250 nan 0.000 0.528 50 L N 3.420 124.629 121.223 -0.025 0.000 2.312 50 L HA 0.260 4.600 4.340 0.000 0.000 0.281 50 L C -1.989 174.896 176.870 0.026 0.000 1.070 50 L CA -2.183 52.659 54.840 0.002 0.000 0.805 50 L CB 0.616 42.669 42.059 -0.009 0.000 1.174 50 L HN -0.061 nan 8.230 nan 0.000 0.434 51 P HA 0.116 nan 4.420 nan 0.000 0.271 51 P C -0.889 176.487 177.300 0.127 0.000 1.218 51 P CA -0.339 62.776 63.100 0.026 0.000 0.780 51 P CB 0.796 32.470 31.700 -0.043 0.000 0.901 52 K N 0.790 121.254 120.400 0.106 0.000 2.149 52 K HA 0.333 4.654 4.320 0.000 0.000 0.245 52 K C -0.279 176.499 176.600 0.297 0.000 1.024 52 K CA 0.108 56.527 56.287 0.219 0.000 0.899 52 K CB 0.371 32.939 32.500 0.113 0.000 1.038 52 K HN 0.476 nan 8.250 nan 0.000 0.496 53 W N 0.475 121.834 121.300 0.097 0.000 2.961 53 W HA 0.289 4.949 4.660 0.000 0.000 0.368 53 W C -1.511 174.983 176.519 -0.042 0.000 1.213 53 W CA -0.721 56.597 57.345 -0.045 0.000 1.173 53 W CB 0.930 30.225 29.460 -0.275 0.000 1.487 53 W HN 0.777 nan 8.180 nan 0.000 0.585 54 N N 0.964 119.566 118.700 -0.163 0.000 2.571 54 N HA 0.600 5.340 4.740 0.000 0.000 0.273 54 N C -1.675 173.475 175.510 -0.600 0.000 1.340 54 N CA -0.385 52.452 53.050 -0.355 0.000 0.789 54 N CB 3.080 41.425 38.487 -0.236 0.000 1.514 54 N HN 0.433 nan 8.380 nan 0.000 0.499 55 Y N -2.472 117.481 120.300 -0.578 0.000 2.705 55 Y HA 0.440 4.991 4.550 0.000 0.000 0.332 55 Y C -1.351 174.360 175.900 -0.315 0.000 1.221 55 Y CA -1.188 56.584 58.100 -0.547 0.000 1.059 55 Y CB 0.614 38.615 38.460 -0.765 0.000 1.298 55 Y HN 0.402 nan 8.280 nan 0.000 0.459 56 D N 0.929 121.361 120.400 0.053 0.000 2.470 56 D HA 0.194 4.834 4.640 0.000 0.000 0.226 56 D C 1.231 177.607 176.300 0.127 0.000 1.196 56 D CA 0.597 54.601 54.000 0.008 0.000 0.979 56 D CB 0.778 41.600 40.800 0.038 0.000 1.059 56 D HN 0.933 nan 8.370 nan 0.000 0.515 57 G N 2.199 110.927 108.800 -0.120 0.000 2.479 57 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 57 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 57 G C 1.504 176.442 174.900 0.063 0.000 1.115 57 G CA 1.023 46.132 45.100 0.014 0.000 0.757 57 G HN 0.543 nan 8.290 nan 0.000 0.560 58 S N 0.014 115.723 115.700 0.014 0.000 2.447 58 S HA -0.001 4.469 4.470 0.000 0.000 0.233 58 S C 2.065 176.695 174.600 0.049 0.000 1.006 58 S CA 1.603 59.814 58.200 0.019 0.000 0.957 58 S CB -0.174 63.024 63.200 -0.003 0.000 0.773 58 S HN 0.132 nan 8.310 nan 0.000 0.507 59 S N 0.886 116.636 115.700 0.084 0.000 2.556 59 S HA 0.157 4.627 4.470 0.000 0.000 0.216 59 S C 1.136 175.798 174.600 0.104 0.000 0.970 59 S CA 0.491 58.741 58.200 0.084 0.000 0.912 59 S CB 0.407 63.654 63.200 0.079 0.000 0.790 59 S HN 0.901 nan 8.310 nan 0.000 0.504 60 T N -2.256 112.387 114.554 0.148 0.000 3.170 60 T HA 0.433 4.783 4.350 0.000 0.000 0.288 60 T C 1.098 175.866 174.700 0.113 0.000 0.992 60 T CA 0.299 62.488 62.100 0.148 0.000 0.909 60 T CB 0.391 69.420 68.868 0.269 0.000 1.133 60 T HN 0.325 nan 8.240 nan 0.000 0.530 61 G N 1.752 110.602 108.800 0.084 0.000 2.295 61 G HA2 -0.272 3.688 3.960 0.000 0.000 0.287 61 G HA3 -0.272 3.688 3.960 0.000 0.000 0.287 61 G C 0.281 175.212 174.900 0.052 0.000 1.055 61 G CA 0.602 45.734 45.100 0.054 0.000 0.922 61 G HN 0.603 nan 8.290 nan 0.000 0.503 62 Q N -1.427 118.410 119.800 0.061 0.000 2.179 62 Q HA 0.589 4.929 4.340 0.000 0.000 0.244 62 Q C 0.824 176.814 176.000 -0.016 0.000 0.808 62 Q CA 0.707 56.533 55.803 0.038 0.000 0.955 62 Q CB 1.249 30.045 28.738 0.097 0.000 1.141 62 Q HN 1.145 nan 8.270 nan 0.000 0.485 63 A N 1.327 124.136 122.820 -0.019 0.000 2.606 63 A HA 0.671 4.992 4.320 0.000 0.000 0.293 63 A C -2.841 174.725 177.584 -0.030 0.000 1.082 63 A CA -1.288 50.720 52.037 -0.048 0.000 0.685 63 A CB 1.095 20.036 19.000 -0.098 0.000 1.284 63 A HN -0.152 nan 8.150 nan 0.000 0.408 64 P HA 0.283 nan 4.420 nan 0.000 0.276 64 P C 1.008 178.291 177.300 -0.029 0.000 1.252 64 P CA 0.351 63.436 63.100 -0.025 0.000 0.802 64 P CB 0.852 32.537 31.700 -0.025 0.000 1.035 65 G N 1.327 110.115 108.800 -0.020 0.000 2.422 65 G HA2 -0.234 3.727 3.960 0.000 0.000 0.218 65 G HA3 -0.234 3.727 3.960 0.000 0.000 0.218 65 G C 0.898 175.782 174.900 -0.025 0.000 1.146 65 G CA 0.642 45.730 45.100 -0.020 0.000 0.769 65 G HN 0.522 nan 8.290 nan 0.000 0.547 66 E N -0.101 120.085 120.200 -0.025 0.000 2.371 66 E HA 0.105 4.456 4.350 0.000 0.000 0.194 66 E C 0.483 177.064 176.600 -0.033 0.000 1.012 66 E CA 0.692 57.077 56.400 -0.025 0.000 0.860 66 E CB 0.275 29.963 29.700 -0.020 0.000 0.811 66 E HN 0.335 nan 8.360 nan 0.000 0.502 67 D N -0.349 120.027 120.400 -0.040 0.000 2.861 67 D HA 0.093 4.733 4.640 0.000 0.000 0.357 67 D C 0.447 176.703 176.300 -0.073 0.000 1.250 67 D CA 0.000 53.969 54.000 -0.052 0.000 0.802 67 D CB 0.012 40.784 40.800 -0.047 0.000 1.141 67 D HN -0.019 nan 8.370 nan 0.000 0.489 68 S N -0.317 115.337 115.700 -0.077 0.000 2.461 68 S HA 0.026 4.497 4.470 0.000 0.000 0.228 68 S C 0.750 175.249 174.600 -0.167 0.000 1.005 68 S CA 0.071 58.211 58.200 -0.099 0.000 0.942 68 S CB -0.131 63.025 63.200 -0.074 0.000 0.776 68 S HN 0.288 nan 8.310 nan 0.000 0.514 69 E N 1.224 121.322 120.200 -0.170 0.000 2.344 69 E HA 0.400 4.751 4.350 0.000 0.000 0.270 69 E C -1.169 175.243 176.600 -0.313 0.000 1.021 69 E CA -0.231 56.026 56.400 -0.238 0.000 0.887 69 E CB 1.308 30.910 29.700 -0.163 0.000 0.997 69 E HN 0.149 nan 8.360 nan 0.000 0.429 70 V N 4.642 124.238 119.914 -0.531 0.000 2.789 70 V HA 0.351 4.471 4.120 0.000 0.000 0.311 70 V C -0.268 175.498 176.094 -0.546 0.000 1.073 70 V CA -0.929 61.019 62.300 -0.586 0.000 0.921 70 V CB 1.870 33.174 31.823 -0.865 0.000 1.009 70 V HN 0.527 nan 8.190 nan 0.000 0.426 71 I N 4.380 124.790 120.570 -0.268 0.000 2.460 71 I HA 0.502 4.672 4.170 0.000 0.000 0.298 71 I C -0.391 175.757 176.117 0.052 0.000 0.989 71 I CA -0.534 60.731 61.300 -0.057 0.000 1.173 71 I CB 1.647 39.714 38.000 0.113 0.000 1.338 71 I HN 0.399 nan 8.210 nan 0.000 0.456 72 L N 5.845 127.188 121.223 0.199 0.000 2.305 72 L HA 0.374 4.714 4.340 0.000 0.000 0.284 72 L C -1.078 176.143 176.870 0.585 0.000 1.013 72 L CA -0.740 54.296 54.840 0.327 0.000 0.819 72 L CB 1.032 43.287 42.059 0.328 0.000 1.227 72 L HN 0.313 nan 8.230 nan 0.000 0.417 73 Y N 3.432 123.903 120.300 0.285 0.000 2.353 73 Y HA 0.373 4.923 4.550 0.000 0.000 0.340 73 Y C -2.115 173.898 175.900 0.188 0.000 0.972 73 Y CA -3.707 54.532 58.100 0.232 0.000 1.157 73 Y CB 0.785 39.402 38.460 0.261 0.000 1.157 73 Y HN 0.352 nan 8.280 nan 0.000 0.495 74 P HA 0.079 nan 4.420 nan 0.000 0.267 74 P C 0.173 177.539 177.300 0.110 0.000 1.205 74 P CA 0.213 63.372 63.100 0.098 0.000 0.765 74 P CB 1.001 32.697 31.700 -0.006 0.000 0.828 75 Q N 1.308 121.165 119.800 0.095 0.000 2.384 75 Q HA 0.362 4.702 4.340 0.000 0.000 0.264 75 Q C 0.190 176.210 176.000 0.033 0.000 0.825 75 Q CA 0.433 56.295 55.803 0.098 0.000 0.984 75 Q CB 0.923 29.755 28.738 0.158 0.000 1.183 75 Q HN 0.501 nan 8.270 nan 0.000 0.537 76 A N 0.793 123.616 122.820 0.006 0.000 2.486 76 A HA 0.718 5.038 4.320 0.000 0.000 0.300 76 A C -1.132 176.295 177.584 -0.262 0.000 1.048 76 A CA -0.521 51.431 52.037 -0.142 0.000 0.696 76 A CB 1.252 20.209 19.000 -0.072 0.000 1.278 76 A HN 0.123 nan 8.150 nan 0.000 0.405 77 I N 1.445 121.729 120.570 -0.477 0.000 2.460 77 I HA 0.632 4.802 4.170 0.000 0.000 0.298 77 I C -1.182 174.480 176.117 -0.759 0.000 0.989 77 I CA -0.388 60.675 61.300 -0.395 0.000 1.173 77 I CB 1.542 39.399 38.000 -0.238 0.000 1.338 77 I HN 0.629 nan 8.210 nan 0.000 0.456 78 F N 3.350 123.283 119.950 -0.030 0.000 2.626 78 F HA 0.437 4.964 4.527 0.001 0.000 0.311 78 F C -0.225 175.561 175.800 -0.022 0.000 1.088 78 F CA -1.058 56.923 58.000 -0.032 0.000 0.949 78 F CB 1.388 40.379 39.000 -0.014 0.000 1.322 78 F HN 0.172 nan 8.300 nan 0.000 0.461 79 K N 0.834 121.323 120.400 0.150 0.000 2.350 79 K HA 0.126 4.446 4.320 0.000 0.000 0.279 79 K C -0.744 175.984 176.600 0.212 0.000 1.027 79 K CA -0.426 55.914 56.287 0.087 0.000 0.969 79 K CB 0.418 32.827 32.500 -0.151 0.000 0.954 79 K HN 0.426 nan 8.250 nan 0.000 0.474 80 D N 4.187 124.724 120.400 0.229 0.000 2.336 80 D HA 0.055 4.695 4.640 0.000 0.000 0.249 80 D C -1.633 174.764 176.300 0.161 0.000 1.213 80 D CA -2.325 51.804 54.000 0.216 0.000 0.870 80 D CB 1.158 42.096 40.800 0.230 0.000 1.076 80 D HN 0.240 nan 8.370 nan 0.000 0.483 81 P HA -0.028 nan 4.420 nan 0.000 0.231 81 P C 1.148 178.117 177.300 -0.552 0.000 1.168 81 P CA 0.476 63.291 63.100 -0.475 0.000 0.779 81 P CB 0.108 31.442 31.700 -0.611 0.000 0.844 82 F N 0.830 120.765 119.950 -0.024 0.000 2.123 82 F HA 0.127 4.654 4.527 0.000 0.000 0.289 82 F C 2.743 178.534 175.800 -0.016 0.000 1.099 82 F CA 0.852 58.835 58.000 -0.028 0.000 1.234 82 F CB -0.876 38.131 39.000 0.011 0.000 1.034 82 F HN -0.304 nan 8.300 nan 0.000 0.479 83 R N 0.101 120.733 120.500 0.221 0.000 2.236 83 R HA 0.090 4.431 4.340 0.000 0.000 0.208 83 R C 0.637 176.989 176.300 0.087 0.000 1.036 83 R CA 0.179 56.363 56.100 0.140 0.000 1.001 83 R CB -0.128 30.263 30.300 0.152 0.000 0.896 83 R HN 0.206 nan 8.270 nan 0.000 0.464 84 R N -1.794 118.749 120.500 0.072 0.000 3.819 84 R HA -0.288 4.052 4.340 0.000 0.000 0.488 84 R C 0.963 177.345 176.300 0.136 0.000 0.241 84 R CA 0.916 57.066 56.100 0.083 0.000 1.530 84 R CB -1.471 28.809 30.300 -0.034 0.000 1.019 84 R HN 0.453 nan 8.270 nan 0.000 0.557 85 G N -0.311 108.568 108.800 0.132 0.000 2.672 85 G HA2 -0.412 3.549 3.960 0.000 0.000 0.324 85 G HA3 -0.412 3.549 3.960 0.000 0.000 0.324 85 G C 0.295 175.255 174.900 0.100 0.000 1.286 85 G CA 0.849 46.010 45.100 0.103 0.000 1.004 85 G HN 0.664 nan 8.290 nan 0.000 0.548 86 N N 2.361 121.102 118.700 0.067 0.000 2.280 86 N HA 0.065 4.805 4.740 0.000 0.000 0.192 86 N C 0.460 176.004 175.510 0.057 0.000 1.109 86 N CA 0.112 53.191 53.050 0.047 0.000 0.855 86 N CB -0.130 38.373 38.487 0.026 0.000 0.974 86 N HN 0.493 nan 8.380 nan 0.000 0.482 87 N N 1.448 120.199 118.700 0.085 0.000 2.467 87 N HA 0.233 4.974 4.740 0.000 0.000 0.262 87 N C 0.326 175.903 175.510 0.111 0.000 1.234 87 N CA 0.104 53.211 53.050 0.096 0.000 0.952 87 N CB 1.517 40.071 38.487 0.112 0.000 1.158 87 N HN 0.171 nan 8.380 nan 0.000 0.463 88 I N -2.423 118.213 120.570 0.109 0.000 2.865 88 I HA 0.515 4.685 4.170 0.000 0.000 0.302 88 I C -1.069 175.123 176.117 0.126 0.000 1.140 88 I CA -1.079 60.282 61.300 0.101 0.000 1.021 88 I CB 1.668 39.693 38.000 0.041 0.000 1.233 88 I HN 0.138 nan 8.210 nan 0.000 0.427 89 L N 4.623 125.934 121.223 0.146 0.000 2.322 89 L HA 0.723 5.063 4.340 0.000 0.000 0.279 89 L C -0.745 176.187 176.870 0.102 0.000 1.036 89 L CA -1.119 53.802 54.840 0.134 0.000 0.807 89 L CB 1.954 44.115 42.059 0.170 0.000 1.226 89 L HN 0.408 nan 8.230 nan 0.000 0.433 90 V N 3.364 123.284 119.914 0.011 0.000 2.447 90 V HA 0.300 4.420 4.120 0.000 0.000 0.292 90 V C -0.080 176.009 176.094 -0.008 0.000 1.021 90 V CA -0.416 61.834 62.300 -0.084 0.000 0.850 90 V CB 1.617 33.193 31.823 -0.411 0.000 1.005 90 V HN 0.682 nan 8.190 nan 0.000 0.426 91 M N 4.980 124.645 119.600 0.109 0.000 2.235 91 M HA 0.531 5.011 4.480 0.000 0.000 0.351 91 M C -0.434 175.954 176.300 0.148 0.000 1.178 91 M CA 0.445 55.841 55.300 0.159 0.000 1.143 91 M CB 0.553 33.327 32.600 0.289 0.000 1.530 91 M HN 0.731 nan 8.290 nan 0.000 0.461 92 C N 2.298 121.705 119.300 0.179 0.000 2.973 92 C HA 0.772 5.232 4.460 0.000 0.000 0.329 92 C C -0.703 174.392 174.990 0.175 0.000 1.327 92 C CA -0.689 58.458 59.018 0.215 0.000 1.632 92 C CB 2.368 30.287 27.740 0.298 0.000 2.098 92 C HN 0.816 nan 8.230 nan 0.000 0.469 93 D N -0.428 120.077 120.400 0.174 0.000 2.738 93 D HA 0.554 5.194 4.640 0.000 0.000 0.237 93 D C -1.421 174.799 176.300 -0.132 0.000 1.123 93 D CA -0.069 53.949 54.000 0.030 0.000 0.856 93 D CB 1.746 42.672 40.800 0.210 0.000 1.552 93 D HN 0.610 nan 8.370 nan 0.000 0.480 94 C N 3.005 122.029 119.300 -0.460 0.000 2.351 94 C HA 0.668 5.128 4.460 0.000 0.000 0.326 94 C C -0.852 173.605 174.990 -0.888 0.000 1.272 94 C CA -0.550 58.179 59.018 -0.482 0.000 1.650 94 C CB -0.635 26.975 27.740 -0.217 0.000 2.257 94 C HN 0.468 nan 8.230 nan 0.000 0.505 95 Y N 0.374 120.457 120.300 -0.362 0.000 2.553 95 Y HA 0.513 5.063 4.550 0.000 0.000 0.347 95 Y C 0.849 176.591 175.900 -0.264 0.000 1.019 95 Y CA -0.696 57.173 58.100 -0.385 0.000 1.032 95 Y CB 1.448 39.538 38.460 -0.618 0.000 1.284 95 Y HN 0.688 nan 8.280 nan 0.000 0.466 96 T N -1.494 113.034 114.554 -0.044 0.000 2.748 96 T HA 0.140 4.490 4.350 0.000 0.000 0.304 96 T C -2.048 172.639 174.700 -0.021 0.000 1.041 96 T CA -1.346 60.718 62.100 -0.059 0.000 1.033 96 T CB 0.905 69.738 68.868 -0.058 0.000 0.995 96 T HN 0.391 nan 8.240 nan 0.000 0.536 97 P HA 0.146 nan 4.420 nan 0.000 0.226 97 P C 1.100 178.402 177.300 0.002 0.000 1.153 97 P CA 0.691 63.783 63.100 -0.013 0.000 0.777 97 P CB -0.260 31.422 31.700 -0.031 0.000 0.794 98 A N -0.446 122.369 122.820 -0.008 0.000 2.235 98 A HA 0.410 4.731 4.320 0.000 0.000 0.208 98 A C 1.659 179.243 177.584 -0.000 0.000 1.172 98 A CA 0.692 52.725 52.037 -0.006 0.000 0.786 98 A CB -1.425 17.566 19.000 -0.015 0.000 0.804 98 A HN 0.242 nan 8.150 nan 0.000 0.479 99 G N -0.532 108.274 108.800 0.010 0.000 2.143 99 G HA2 -0.206 3.755 3.960 0.000 0.000 0.248 99 G HA3 -0.206 3.755 3.960 0.000 0.000 0.248 99 G C -0.248 174.642 174.900 -0.016 0.000 0.991 99 G CA 0.242 45.337 45.100 -0.007 0.000 0.689 99 G HN 0.514 nan 8.290 nan 0.000 0.522 100 E N 1.262 121.461 120.200 -0.001 0.000 2.289 100 E HA 0.317 4.667 4.350 0.000 0.000 0.278 100 E C -2.210 174.369 176.600 -0.036 0.000 1.032 100 E CA -1.841 54.532 56.400 -0.045 0.000 0.854 100 E CB 1.490 31.151 29.700 -0.064 0.000 1.046 100 E HN 0.280 nan 8.360 nan 0.000 0.409 101 P HA 0.107 nan 4.420 nan 0.000 0.276 101 P C 0.280 177.378 177.300 -0.336 0.000 1.235 101 P CA -0.218 62.584 63.100 -0.497 0.000 0.772 101 P CB 0.369 31.638 31.700 -0.718 0.000 0.871 102 I N 1.843 122.209 120.570 -0.338 0.000 2.882 102 I HA 0.208 4.378 4.170 0.000 0.000 0.286 102 I C -1.481 174.544 176.117 -0.154 0.000 1.139 102 I CA -2.132 59.048 61.300 -0.201 0.000 1.379 102 I CB -0.543 37.355 38.000 -0.170 0.000 1.410 102 I HN 0.115 nan 8.210 nan 0.000 0.594 103 P HA -0.141 nan 4.420 nan 0.000 0.218 103 P C 1.080 178.354 177.300 -0.044 0.000 1.146 103 P CA 1.624 64.690 63.100 -0.057 0.000 0.813 103 P CB -0.172 31.508 31.700 -0.034 0.000 0.778 104 T N -5.361 109.161 114.554 -0.052 0.000 3.107 104 T HA 0.023 4.373 4.350 0.000 0.000 0.249 104 T C 0.629 175.297 174.700 -0.053 0.000 1.096 104 T CA -0.332 61.749 62.100 -0.031 0.000 1.012 104 T CB -0.996 67.864 68.868 -0.013 0.000 0.977 104 T HN 0.109 nan 8.240 nan 0.000 0.527 105 N N 1.613 120.247 118.700 -0.109 0.000 2.402 105 N HA 0.099 4.840 4.740 0.000 0.000 0.252 105 N C 0.813 176.272 175.510 -0.084 0.000 1.118 105 N CA -0.483 52.473 53.050 -0.156 0.000 0.945 105 N CB 0.270 38.561 38.487 -0.328 0.000 1.147 105 N HN 0.011 nan 8.380 nan 0.000 0.495 106 K N 2.723 123.099 120.400 -0.039 0.000 2.358 106 K HA 0.010 4.331 4.320 0.000 0.000 0.200 106 K C 1.390 177.923 176.600 -0.112 0.000 1.030 106 K CA -0.041 56.256 56.287 0.016 0.000 1.097 106 K CB 0.397 32.981 32.500 0.141 0.000 0.862 106 K HN 0.561 nan 8.250 nan 0.000 0.534 107 R N 0.129 120.410 120.500 -0.364 0.000 2.073 107 R HA -0.102 4.239 4.340 0.000 0.000 0.229 107 R C 1.967 178.155 176.300 -0.185 0.000 1.120 107 R CA 1.042 56.752 56.100 -0.651 0.000 0.967 107 R CB -0.221 29.640 30.300 -0.733 0.000 0.862 107 R HN 0.124 nan 8.270 nan 0.000 0.436 108 Y N 1.054 121.249 120.300 -0.175 0.000 2.081 108 Y HA -0.297 4.253 4.550 0.000 0.000 0.280 108 Y C 2.381 178.272 175.900 -0.015 0.000 1.163 108 Y CA 2.401 60.474 58.100 -0.046 0.000 1.135 108 Y CB -0.197 38.239 38.460 -0.040 0.000 0.970 108 Y HN 0.105 nan 8.280 nan 0.000 0.498 109 S N 0.373 116.112 115.700 0.065 0.000 2.359 109 S HA -0.290 4.181 4.470 0.000 0.000 0.224 109 S C 2.202 176.758 174.600 -0.073 0.000 1.035 109 S CA 1.217 59.407 58.200 -0.017 0.000 1.018 109 S CB -0.921 62.305 63.200 0.042 0.000 0.876 109 S HN 0.641 nan 8.310 nan 0.000 0.448 110 A N 1.511 124.316 122.820 -0.024 0.000 1.930 110 A HA 0.186 4.506 4.320 0.000 0.000 0.217 110 A C 2.357 180.006 177.584 0.107 0.000 1.175 110 A CA 1.581 53.640 52.037 0.037 0.000 0.627 110 A CB -1.020 18.099 19.000 0.197 0.000 0.815 110 A HN 0.521 nan 8.150 nan 0.000 0.443 111 A N -0.220 122.629 122.820 0.047 0.000 1.902 111 A HA -0.148 4.172 4.320 0.000 0.000 0.217 111 A C 2.138 179.728 177.584 0.010 0.000 1.181 111 A CA 1.704 53.789 52.037 0.080 0.000 0.623 111 A CB -0.416 18.579 19.000 -0.009 0.000 0.818 111 A HN 0.446 nan 8.150 nan 0.000 0.443 112 K N -0.444 119.871 120.400 -0.143 0.000 2.032 112 K HA -0.131 4.189 4.320 0.000 0.000 0.209 112 K C 1.883 178.436 176.600 -0.078 0.000 1.048 112 K CA 1.708 57.910 56.287 -0.141 0.000 0.927 112 K CB -0.434 31.941 32.500 -0.207 0.000 0.712 112 K HN 0.575 nan 8.250 nan 0.000 0.441 113 I N 0.005 120.494 120.570 -0.136 0.000 2.286 113 I HA -0.247 3.923 4.170 0.000 0.000 0.248 113 I C 1.782 177.788 176.117 -0.186 0.000 1.115 113 I CA 1.236 62.410 61.300 -0.210 0.000 1.392 113 I CB -0.209 37.574 38.000 -0.362 0.000 1.065 113 I HN 0.028 nan 8.210 nan 0.000 0.418 114 F N 0.168 120.161 119.950 0.072 0.000 2.710 114 F HA -0.020 4.507 4.527 0.000 0.000 0.298 114 F C 2.532 178.379 175.800 0.079 0.000 1.137 114 F CA 0.514 58.576 58.000 0.105 0.000 1.444 114 F CB -0.491 38.587 39.000 0.130 0.000 1.111 114 F HN -0.078 nan 8.300 nan 0.000 0.580 115 S N -1.014 114.792 115.700 0.177 0.000 2.404 115 S HA -0.080 4.390 4.470 0.000 0.000 0.223 115 S C 1.047 175.696 174.600 0.082 0.000 1.040 115 S CA 0.372 58.639 58.200 0.112 0.000 0.957 115 S CB -0.384 62.853 63.200 0.062 0.000 0.826 115 S HN 0.278 nan 8.310 nan 0.000 0.491 116 S N 3.341 119.073 115.700 0.054 0.000 3.074 116 S HA -0.015 4.455 4.470 0.000 0.000 0.359 116 S C -1.806 172.832 174.600 0.064 0.000 1.207 116 S CA -0.849 57.377 58.200 0.043 0.000 1.061 116 S CB 0.477 63.690 63.200 0.021 0.000 0.769 116 S HN 0.068 nan 8.310 nan 0.000 0.512 117 P HA -0.091 nan 4.420 nan 0.000 0.223 117 P C 1.377 178.715 177.300 0.063 0.000 1.151 117 P CA 0.874 64.009 63.100 0.059 0.000 0.787 117 P CB 0.013 31.739 31.700 0.045 0.000 0.788 118 E N -0.269 119.966 120.200 0.059 0.000 2.285 118 E HA -0.041 4.309 4.350 0.000 0.000 0.194 118 E C 1.661 178.309 176.600 0.081 0.000 0.997 118 E CA 0.827 57.263 56.400 0.060 0.000 0.845 118 E CB -1.126 28.604 29.700 0.050 0.000 0.782 118 E HN 0.101 nan 8.360 nan 0.000 0.491 119 V N 2.005 121.978 119.914 0.100 0.000 2.300 119 V HA -0.080 4.040 4.120 0.000 0.000 0.241 119 V C 2.697 178.894 176.094 0.172 0.000 1.034 119 V CA 1.609 63.996 62.300 0.146 0.000 1.021 119 V CB -0.843 31.064 31.823 0.141 0.000 0.662 119 V HN 0.389 nan 8.190 nan 0.000 0.458 120 A N 0.337 123.256 122.820 0.166 0.000 1.940 120 A HA -0.290 4.030 4.320 0.000 0.000 0.221 120 A C 2.345 179.997 177.584 0.113 0.000 1.190 120 A CA 2.670 54.803 52.037 0.159 0.000 0.647 120 A CB -0.904 18.173 19.000 0.129 0.000 0.821 120 A HN 0.640 nan 8.150 nan 0.000 0.457 121 A N -1.258 121.612 122.820 0.084 0.000 1.969 121 A HA -0.088 4.232 4.320 0.000 0.000 0.218 121 A C 1.916 179.519 177.584 0.033 0.000 1.169 121 A CA 1.488 53.556 52.037 0.052 0.000 0.635 121 A CB -0.299 18.725 19.000 0.041 0.000 0.810 121 A HN 0.488 nan 8.150 nan 0.000 0.445 122 E N -0.497 119.731 120.200 0.048 0.000 2.358 122 E HA -0.057 4.294 4.350 0.000 0.000 0.195 122 E C -0.093 176.495 176.600 -0.020 0.000 1.010 122 E CA 0.232 56.640 56.400 0.013 0.000 0.856 122 E CB -0.128 29.600 29.700 0.047 0.000 0.795 122 E HN 0.672 nan 8.360 nan 0.000 0.504 123 E N 1.241 121.472 120.200 0.052 0.000 2.369 123 E HA -0.156 4.194 4.350 0.000 0.000 0.165 123 E C -2.400 174.219 176.600 0.033 0.000 1.622 123 E CA -0.277 56.166 56.400 0.072 0.000 0.660 123 E CB -0.286 29.427 29.700 0.022 0.000 1.085 123 E HN 0.081 nan 8.360 nan 0.000 0.346 124 P HA 0.161 nan 4.420 nan 0.000 0.274 124 P C -0.597 176.825 177.300 0.203 0.000 1.231 124 P CA -0.024 63.104 63.100 0.047 0.000 0.790 124 P CB 0.438 32.303 31.700 0.275 0.000 0.951 125 W N 1.677 122.749 121.300 -0.380 0.000 2.702 125 W HA 0.424 5.084 4.660 0.000 0.000 0.331 125 W C -0.901 175.365 176.519 -0.421 0.000 1.049 125 W CA -0.033 57.149 57.345 -0.271 0.000 1.230 125 W CB 0.948 30.290 29.460 -0.198 0.000 1.408 125 W HN 0.289 nan 8.180 nan 0.000 0.492 126 Y N 1.168 121.571 120.300 0.172 0.000 2.391 126 Y HA 0.632 5.182 4.550 0.000 0.000 0.341 126 Y C 0.693 176.569 175.900 -0.041 0.000 0.965 126 Y CA -1.319 56.840 58.100 0.098 0.000 1.067 126 Y CB 2.155 40.667 38.460 0.087 0.000 1.199 126 Y HN 0.484 nan 8.280 nan 0.000 0.450 127 G N 3.184 112.031 108.800 0.078 0.000 2.502 127 G HA2 0.552 4.512 3.960 0.000 0.000 0.311 127 G HA3 0.552 4.512 3.960 0.000 0.000 0.311 127 G C -1.492 173.407 174.900 -0.002 0.000 1.270 127 G CA -0.544 44.541 45.100 -0.025 0.000 0.948 127 G HN 0.609 nan 8.290 nan 0.000 0.487 128 I N -0.010 120.541 120.570 -0.032 0.000 2.441 128 I HA 0.589 4.759 4.170 0.000 0.000 0.295 128 I C -0.431 175.604 176.117 -0.137 0.000 0.994 128 I CA -0.915 60.339 61.300 -0.078 0.000 1.144 128 I CB 1.966 39.890 38.000 -0.126 0.000 1.314 128 I HN 0.418 nan 8.210 nan 0.000 0.445 129 E N 5.519 125.628 120.200 -0.152 0.000 2.070 129 E HA 0.214 4.564 4.350 0.000 0.000 0.261 129 E C -1.063 175.329 176.600 -0.347 0.000 0.926 129 E CA -0.572 55.701 56.400 -0.212 0.000 0.760 129 E CB 1.018 30.640 29.700 -0.130 0.000 1.133 129 E HN 0.502 nan 8.360 nan 0.000 0.420 130 Q N 3.208 122.680 119.800 -0.546 0.000 2.337 130 Q HA 0.082 4.422 4.340 0.000 0.000 0.255 130 Q C -0.877 174.909 176.000 -0.356 0.000 0.997 130 Q CA 0.233 55.686 55.803 -0.583 0.000 0.925 130 Q CB 0.472 28.562 28.738 -1.080 0.000 1.212 130 Q HN 0.341 nan 8.270 nan 0.000 0.436 131 E N 3.406 123.505 120.200 -0.169 0.000 2.242 131 E HA 0.476 4.827 4.350 0.000 0.000 0.275 131 E C -1.027 175.639 176.600 0.109 0.000 1.002 131 E CA -0.697 55.650 56.400 -0.088 0.000 0.841 131 E CB 1.089 30.691 29.700 -0.164 0.000 1.109 131 E HN 0.652 nan 8.360 nan 0.000 0.394 132 Y N -2.140 118.130 120.300 -0.050 0.000 2.705 132 Y HA 0.621 5.171 4.550 0.000 0.000 0.332 132 Y C -0.969 174.859 175.900 -0.120 0.000 1.221 132 Y CA -1.194 56.825 58.100 -0.134 0.000 1.059 132 Y CB 1.266 39.577 38.460 -0.248 0.000 1.298 132 Y HN 0.222 nan 8.280 nan 0.000 0.459 133 T N 2.536 117.029 114.554 -0.103 0.000 2.876 133 T HA 0.594 4.944 4.350 0.000 0.000 0.289 133 T C -0.915 173.726 174.700 -0.098 0.000 1.014 133 T CA -0.705 61.299 62.100 -0.161 0.000 0.986 133 T CB 1.505 70.234 68.868 -0.231 0.000 1.021 133 T HN 0.621 nan 8.240 nan 0.000 0.458 134 L N 3.139 124.318 121.223 -0.074 0.000 2.309 134 L HA 0.654 4.994 4.340 0.000 0.000 0.282 134 L C -0.667 176.098 176.870 -0.175 0.000 1.036 134 L CA -0.874 53.931 54.840 -0.058 0.000 0.806 134 L CB 1.033 43.120 42.059 0.045 0.000 1.220 134 L HN 0.371 nan 8.230 nan 0.000 0.429 135 L N 2.678 123.801 121.223 -0.167 0.000 2.401 135 L HA 0.420 4.760 4.340 0.000 0.000 0.266 135 L C -0.557 176.232 176.870 -0.135 0.000 0.991 135 L CA -0.794 53.923 54.840 -0.205 0.000 0.818 135 L CB 2.458 44.397 42.059 -0.199 0.000 1.321 135 L HN 0.584 nan 8.230 nan 0.000 0.413 136 Q N 2.392 122.122 119.800 -0.118 0.000 2.313 136 Q HA 0.117 4.457 4.340 0.000 0.000 0.266 136 Q C -0.249 175.717 176.000 -0.057 0.000 0.989 136 Q CA 0.075 55.837 55.803 -0.068 0.000 0.890 136 Q CB 1.226 29.943 28.738 -0.035 0.000 1.200 136 Q HN 0.280 nan 8.270 nan 0.000 0.396 137 K N 2.562 122.930 120.400 -0.054 0.000 2.485 137 K HA -0.186 4.134 4.320 0.000 0.000 0.277 137 K C -0.315 176.259 176.600 -0.044 0.000 0.990 137 K CA 0.487 56.743 56.287 -0.052 0.000 0.994 137 K CB 0.382 32.852 32.500 -0.049 0.000 0.906 137 K HN 0.677 nan 8.250 nan 0.000 0.488 138 D N 0.264 120.638 120.400 -0.044 0.000 3.164 138 D HA -0.237 4.403 4.640 0.000 0.000 0.194 138 D C 1.149 177.424 176.300 -0.042 0.000 1.437 138 D CA 2.589 56.565 54.000 -0.041 0.000 2.125 138 D CB -1.191 39.585 40.800 -0.040 0.000 1.321 138 D HN 0.806 nan 8.370 nan 0.000 0.465 139 T N -2.169 112.362 114.554 -0.038 0.000 3.014 139 T HA 0.048 4.399 4.350 0.000 0.000 0.263 139 T C 0.891 175.588 174.700 -0.005 0.000 1.078 139 T CA 1.367 63.442 62.100 -0.042 0.000 1.135 139 T CB 0.056 68.896 68.868 -0.046 0.000 0.895 139 T HN 0.203 nan 8.240 nan 0.000 0.480 140 N N 0.036 118.737 118.700 0.001 0.000 2.776 140 N HA -0.121 4.619 4.740 0.000 0.000 0.250 140 N C -0.854 174.685 175.510 0.048 0.000 1.112 140 N CA 0.704 53.750 53.050 -0.006 0.000 0.733 140 N CB -1.775 36.704 38.487 -0.014 0.000 1.097 140 N HN 0.772 nan 8.380 nan 0.000 0.558 141 W N 0.555 121.700 121.300 -0.257 0.000 2.551 141 W HA 0.402 5.063 4.660 0.000 0.000 0.330 141 W C -2.305 173.933 176.519 -0.467 0.000 1.063 141 W CA -1.923 55.204 57.345 -0.364 0.000 1.222 141 W CB 1.417 30.712 29.460 -0.274 0.000 1.349 141 W HN -0.135 nan 8.180 nan 0.000 0.536 142 P HA -0.061 nan 4.420 nan 0.000 0.265 142 P C 0.040 176.903 177.300 -0.728 0.000 1.193 142 P CA 0.290 62.688 63.100 -1.170 0.000 0.765 142 P CB 0.440 30.730 31.700 -2.349 0.000 0.823 143 L N 3.340 124.327 121.223 -0.393 0.000 2.601 143 L HA -0.032 4.308 4.340 0.000 0.000 0.277 143 L C 1.515 178.214 176.870 -0.285 0.000 1.219 143 L CA 1.658 56.375 54.840 -0.205 0.000 0.915 143 L CB -0.741 41.282 42.059 -0.060 0.000 1.160 143 L HN 0.855 nan 8.230 nan 0.000 0.494 144 G N 2.995 111.567 108.800 -0.381 0.000 2.241 144 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 144 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 144 G C -0.360 174.204 174.900 -0.561 0.000 0.998 144 G CA -0.154 44.365 45.100 -0.969 0.000 0.621 144 G HN 0.568 nan 8.290 nan 0.000 0.519 145 W N 3.079 124.043 121.300 -0.560 0.000 2.261 145 W HA 0.581 5.241 4.660 0.001 0.000 0.323 145 W C -1.500 174.955 176.519 -0.108 0.000 1.243 145 W CA -2.283 54.849 57.345 -0.354 0.000 1.210 145 W CB 0.168 29.297 29.460 -0.553 0.000 1.149 145 W HN 0.033 nan 8.180 nan 0.000 0.562 146 P HA 0.220 nan 4.420 nan 0.000 0.274 146 P C -0.378 177.034 177.300 0.186 0.000 1.231 146 P CA -0.191 62.984 63.100 0.126 0.000 0.790 146 P CB 1.051 32.793 31.700 0.071 0.000 0.951 147 I N 0.845 121.438 120.570 0.037 0.000 2.556 147 I HA 0.258 4.428 4.170 0.000 0.000 0.284 147 I C 1.549 177.498 176.117 -0.280 0.000 1.114 147 I CA 0.477 61.681 61.300 -0.161 0.000 1.418 147 I CB -0.566 37.338 38.000 -0.160 0.000 1.394 147 I HN 0.688 nan 8.210 nan 0.000 0.552 148 G N 3.779 112.197 108.800 -0.636 0.000 2.246 148 G HA2 -0.006 3.954 3.960 0.000 0.000 0.273 148 G HA3 -0.006 3.954 3.960 0.000 0.000 0.273 148 G C 0.171 174.915 174.900 -0.260 0.000 1.055 148 G CA 0.065 44.850 45.100 -0.525 0.000 0.851 148 G HN 1.279 nan 8.290 nan 0.000 0.500 149 G N -1.850 106.850 108.800 -0.165 0.000 2.606 149 G HA2 0.799 4.759 3.960 0.000 0.000 0.300 149 G HA3 0.799 4.759 3.960 0.000 0.000 0.300 149 G C -1.288 173.563 174.900 -0.081 0.000 1.360 149 G CA -0.869 44.224 45.100 -0.012 0.000 0.783 149 G HN 0.595 nan 8.290 nan 0.000 0.484 150 F N 0.524 120.579 119.950 0.176 0.000 2.599 150 F HA 0.657 5.184 4.527 0.000 0.000 0.311 150 F C -1.792 173.882 175.800 -0.210 0.000 1.076 150 F CA -1.463 56.477 58.000 -0.099 0.000 0.937 150 F CB 2.336 41.367 39.000 0.052 0.000 1.282 150 F HN 0.331 nan 8.300 nan 0.000 0.460 151 P HA 0.266 nan 4.420 nan 0.000 0.279 151 P C -0.090 177.280 177.300 0.117 0.000 1.282 151 P CA -0.326 62.677 63.100 -0.161 0.000 0.788 151 P CB 0.384 31.822 31.700 -0.436 0.000 1.139 152 G N 0.288 109.213 108.800 0.209 0.000 2.690 152 G HA2 0.260 4.220 3.960 0.000 0.000 0.239 152 G HA3 0.260 4.220 3.960 0.000 0.000 0.239 152 G C -2.331 172.755 174.900 0.310 0.000 1.233 152 G CA -0.556 44.672 45.100 0.213 0.000 0.847 152 G HN 0.375 nan 8.290 nan 0.000 0.588 153 P HA 0.107 nan 4.420 nan 0.000 0.272 153 P C 0.092 177.479 177.300 0.145 0.000 1.230 153 P CA -0.299 62.817 63.100 0.027 0.000 0.788 153 P CB 0.488 32.131 31.700 -0.095 0.000 0.949 154 Q N 0.110 119.980 119.800 0.117 0.000 2.414 154 Q HA 0.265 4.606 4.340 0.000 0.000 0.288 154 Q C 1.100 177.130 176.000 0.050 0.000 1.086 154 Q CA 1.533 57.487 55.803 0.251 0.000 0.943 154 Q CB -0.096 28.738 28.738 0.160 0.000 1.282 154 Q HN 0.841 nan 8.270 nan 0.000 0.438 155 G N 1.462 110.273 108.800 0.017 0.000 4.083 155 G HA2 -0.145 3.815 3.960 0.000 0.000 0.179 155 G HA3 -0.145 3.815 3.960 0.000 0.000 0.179 155 G C -1.844 172.961 174.900 -0.158 0.000 2.061 155 G CA -0.021 45.029 45.100 -0.083 0.000 1.122 155 G HN 0.617 nan 8.290 nan 0.000 0.350 156 P HA 0.278 nan 4.420 nan 0.000 0.249 156 P C 0.745 177.843 177.300 -0.337 0.000 1.229 156 P CA 0.480 63.355 63.100 -0.376 0.000 0.788 156 P CB -0.173 31.266 31.700 -0.435 0.000 1.072 157 Y N -1.515 118.791 120.300 0.010 0.000 2.269 157 Y HA 0.006 4.556 4.550 0.000 0.000 0.294 157 Y C 1.344 177.194 175.900 -0.084 0.000 1.120 157 Y CA -0.460 57.608 58.100 -0.053 0.000 1.159 157 Y CB -0.893 37.555 38.460 -0.019 0.000 1.024 157 Y HN -0.182 nan 8.280 nan 0.000 0.532 158 Y N 1.245 121.557 120.300 0.020 0.000 2.804 158 Y HA -0.062 4.488 4.550 0.000 0.000 0.338 158 Y C 0.785 176.642 175.900 -0.071 0.000 1.252 158 Y CA -0.584 57.486 58.100 -0.051 0.000 1.576 158 Y CB -0.180 38.268 38.460 -0.020 0.000 1.223 158 Y HN 0.380 nan 8.280 nan 0.000 0.536 159 C N 4.052 122.989 119.300 -0.605 0.000 4.274 159 C HA -0.211 4.249 4.460 0.000 0.000 0.297 159 C C 1.273 176.144 174.990 -0.198 0.000 1.446 159 C CA 0.566 59.316 59.018 -0.448 0.000 2.016 159 C CB -2.435 24.974 27.740 -0.551 0.000 1.273 159 C HN 1.242 nan 8.230 nan 0.000 0.782 160 G N -0.406 108.301 108.800 -0.155 0.000 2.562 160 G HA2 0.709 4.669 3.960 0.000 0.000 0.275 160 G HA3 0.709 4.669 3.960 0.000 0.000 0.275 160 G C -0.488 174.381 174.900 -0.052 0.000 1.196 160 G CA -0.097 44.952 45.100 -0.086 0.000 0.908 160 G HN 1.129 nan 8.290 nan 0.000 0.524 161 I N -2.948 117.600 120.570 -0.037 0.000 2.865 161 I HA 0.907 5.077 4.170 0.000 0.000 0.302 161 I C 0.099 176.200 176.117 -0.027 0.000 1.140 161 I CA -0.802 60.490 61.300 -0.014 0.000 1.021 161 I CB 2.275 40.277 38.000 0.002 0.000 1.233 161 I HN 1.349 nan 8.210 nan 0.000 0.427 162 G N 2.411 111.200 108.800 -0.019 0.000 2.484 162 G HA2 0.280 4.241 3.960 0.000 0.000 0.685 162 G HA3 0.280 4.241 3.960 0.000 0.000 0.685 162 G C 0.076 174.957 174.900 -0.031 0.000 1.294 162 G CA -0.228 44.863 45.100 -0.016 0.000 0.879 162 G HN 1.379 nan 8.290 nan 0.000 0.646 163 A N -0.256 122.569 122.820 0.009 0.000 2.019 163 A HA 0.146 4.466 4.320 0.000 0.000 0.219 163 A C 1.917 179.543 177.584 0.069 0.000 1.164 163 A CA 2.418 54.481 52.037 0.044 0.000 0.644 163 A CB -0.361 18.689 19.000 0.083 0.000 0.805 163 A HN 1.179 nan 8.150 nan 0.000 0.449 164 E N 0.045 120.281 120.200 0.060 0.000 2.479 164 E HA 0.070 4.420 4.350 0.000 0.000 0.193 164 E C 1.260 177.911 176.600 0.086 0.000 1.049 164 E CA 0.778 57.273 56.400 0.159 0.000 0.870 164 E CB 0.016 29.800 29.700 0.141 0.000 0.944 164 E HN 0.671 nan 8.360 nan 0.000 0.492 165 K N -0.158 120.142 120.400 -0.166 0.000 2.387 165 K HA 0.207 4.528 4.320 0.000 0.000 0.197 165 K C 0.430 176.699 176.600 -0.551 0.000 1.127 165 K CA 0.360 56.562 56.287 -0.141 0.000 0.950 165 K CB 0.827 33.280 32.500 -0.078 0.000 1.017 165 K HN 0.003 nan 8.250 nan 0.000 0.519 166 S N 1.324 116.608 115.700 -0.694 0.000 2.669 166 S HA 0.469 4.939 4.470 0.000 0.000 0.315 166 S C -1.241 173.145 174.600 -0.357 0.000 1.106 166 S CA -0.839 57.118 58.200 -0.405 0.000 1.107 166 S CB 0.085 63.253 63.200 -0.054 0.000 0.990 166 S HN 0.063 nan 8.310 nan 0.000 0.471 167 F N 3.125 123.272 119.950 0.328 0.000 2.361 167 F HA 0.638 5.165 4.527 0.000 0.000 0.364 167 F C 1.384 177.388 175.800 0.341 0.000 1.120 167 F CA -0.533 57.636 58.000 0.281 0.000 1.102 167 F CB 1.222 40.332 39.000 0.182 0.000 1.183 167 F HN 0.847 nan 8.300 nan 0.000 0.476 168 G N 2.273 111.247 108.800 0.291 0.000 2.130 168 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 168 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 168 G C 1.358 176.112 174.900 -0.243 0.000 0.999 168 G CA 0.158 45.285 45.100 0.044 0.000 0.686 168 G HN 0.658 nan 8.290 nan 0.000 0.515 169 R N 0.096 120.484 120.500 -0.187 0.000 2.105 169 R HA -0.136 4.205 4.340 0.000 0.000 0.239 169 R C 2.133 178.284 176.300 -0.247 0.000 1.135 169 R CA 2.094 57.982 56.100 -0.353 0.000 0.967 169 R CB -0.343 29.916 30.300 -0.068 0.000 0.861 169 R HN 0.409 nan 8.270 nan 0.000 0.442 170 D N 0.413 120.739 120.400 -0.124 0.000 2.412 170 D HA -0.265 4.375 4.640 0.000 0.000 0.191 170 D C 1.748 177.980 176.300 -0.113 0.000 1.019 170 D CA 2.120 56.068 54.000 -0.087 0.000 0.866 170 D CB -0.299 40.469 40.800 -0.052 0.000 0.966 170 D HN 0.289 nan 8.370 nan 0.000 0.459 171 I N -0.220 120.258 120.570 -0.154 0.000 2.179 171 I HA -0.242 3.929 4.170 0.000 0.000 0.242 171 I C 2.425 178.453 176.117 -0.149 0.000 1.088 171 I CA 0.578 61.797 61.300 -0.135 0.000 1.357 171 I CB -0.143 37.769 38.000 -0.147 0.000 1.051 171 I HN -0.046 nan 8.210 nan 0.000 0.409 172 V N 0.516 120.250 119.914 -0.300 0.000 2.255 172 V HA -0.325 3.795 4.120 0.000 0.000 0.247 172 V C 2.069 178.141 176.094 -0.037 0.000 1.051 172 V CA 2.088 64.242 62.300 -0.243 0.000 1.018 172 V CB -0.716 30.752 31.823 -0.591 0.000 0.641 172 V HN 0.404 nan 8.190 nan 0.000 0.445 173 D N 0.070 120.438 120.400 -0.052 0.000 2.178 173 D HA -0.096 4.544 4.640 0.000 0.000 0.201 173 D C 2.196 178.515 176.300 0.032 0.000 0.980 173 D CA 1.521 55.547 54.000 0.042 0.000 0.842 173 D CB -0.216 40.583 40.800 -0.001 0.000 0.948 173 D HN 0.446 nan 8.370 nan 0.000 0.472 174 A N 0.514 123.331 122.820 -0.005 0.000 1.858 174 A HA -0.234 4.086 4.320 0.000 0.000 0.216 174 A C 2.119 179.698 177.584 -0.007 0.000 1.190 174 A CA 1.666 53.690 52.037 -0.020 0.000 0.617 174 A CB -0.967 18.022 19.000 -0.020 0.000 0.827 174 A HN 0.368 nan 8.150 nan 0.000 0.443 175 H N -2.074 116.948 119.070 -0.080 0.000 2.290 175 H HA -0.232 4.324 4.556 0.000 0.000 0.298 175 H C 1.994 177.285 175.328 -0.062 0.000 1.087 175 H CA 2.315 58.291 56.048 -0.119 0.000 1.291 175 H CB -0.529 29.122 29.762 -0.184 0.000 1.369 175 H HN 0.664 nan 8.280 nan 0.000 0.492 176 Y N 1.451 121.689 120.300 -0.104 0.000 2.062 176 Y HA -0.325 4.225 4.550 0.000 0.000 0.276 176 Y C 2.800 178.595 175.900 -0.175 0.000 1.189 176 Y CA 1.839 59.859 58.100 -0.133 0.000 1.130 176 Y CB 0.062 38.508 38.460 -0.023 0.000 0.959 176 Y HN 0.234 nan 8.280 nan 0.000 0.499 177 K N -0.143 120.246 120.400 -0.019 0.000 2.057 177 K HA -0.169 4.151 4.320 0.000 0.000 0.206 177 K C 2.315 178.851 176.600 -0.106 0.000 1.050 177 K CA 0.833 57.056 56.287 -0.108 0.000 0.935 177 K CB -0.364 32.060 32.500 -0.128 0.000 0.715 177 K HN 0.379 nan 8.250 nan 0.000 0.439 178 A N 1.552 124.262 122.820 -0.183 0.000 1.884 178 A HA -0.266 4.054 4.320 0.000 0.000 0.219 178 A C 2.516 179.977 177.584 -0.205 0.000 1.197 178 A CA 1.955 53.834 52.037 -0.263 0.000 0.637 178 A CB -1.272 17.509 19.000 -0.365 0.000 0.827 178 A HN 0.443 nan 8.150 nan 0.000 0.450 179 C N -0.966 118.142 119.300 -0.321 0.000 2.413 179 C HA -0.110 4.350 4.460 0.000 0.000 0.277 179 C C 2.668 177.594 174.990 -0.108 0.000 1.228 179 C CA 1.117 59.958 59.018 -0.296 0.000 1.731 179 C CB -1.650 25.804 27.740 -0.476 0.000 2.042 179 C HN 0.644 nan 8.230 nan 0.000 0.468 180 L N -0.506 120.695 121.223 -0.036 0.000 2.043 180 L HA -0.245 4.095 4.340 0.000 0.000 0.212 180 L C 2.506 179.389 176.870 0.020 0.000 1.075 180 L CA 2.181 57.024 54.840 0.005 0.000 0.752 180 L CB -0.826 41.231 42.059 -0.003 0.000 0.891 180 L HN 0.481 nan 8.230 nan 0.000 0.432 181 Y N 0.431 120.671 120.300 -0.100 0.000 2.181 181 Y HA -0.247 4.303 4.550 0.000 0.000 0.288 181 Y C 2.443 178.311 175.900 -0.054 0.000 1.146 181 Y CA 1.368 59.417 58.100 -0.084 0.000 1.164 181 Y CB -0.184 38.206 38.460 -0.116 0.000 0.982 181 Y HN 0.099 nan 8.280 nan 0.000 0.515 182 A N -0.155 122.722 122.820 0.094 0.000 1.972 182 A HA 0.134 4.454 4.320 0.000 0.000 0.219 182 A C 1.978 179.626 177.584 0.107 0.000 1.169 182 A CA 1.535 53.616 52.037 0.074 0.000 0.635 182 A CB -1.307 17.715 19.000 0.037 0.000 0.810 182 A HN 1.098 nan 8.150 nan 0.000 0.446 183 G N -1.840 106.999 108.800 0.066 0.000 2.143 183 G HA2 -0.119 3.841 3.960 0.000 0.000 0.175 183 G HA3 -0.119 3.841 3.960 0.000 0.000 0.175 183 G C -0.068 174.938 174.900 0.177 0.000 1.004 183 G CA -0.092 45.076 45.100 0.114 0.000 0.671 183 G HN 0.301 nan 8.290 nan 0.000 0.512 184 I N 1.223 121.825 120.570 0.053 0.000 2.588 184 I HA 0.131 4.301 4.170 0.000 0.000 0.283 184 I C 0.718 176.837 176.117 0.003 0.000 1.119 184 I CA -0.573 60.715 61.300 -0.022 0.000 1.419 184 I CB 0.814 38.705 38.000 -0.181 0.000 1.394 184 I HN 0.154 nan 8.210 nan 0.000 0.562 185 N N 6.959 125.668 118.700 0.016 0.000 2.671 185 N HA 0.138 4.879 4.740 0.000 0.000 0.274 185 N C -0.593 174.917 175.510 -0.000 0.000 1.188 185 N CA 0.026 53.075 53.050 -0.002 0.000 1.065 185 N CB -0.140 38.328 38.487 -0.031 0.000 1.415 185 N HN 0.580 nan 8.380 nan 0.000 0.511 186 I N 1.987 122.570 120.570 0.020 0.000 2.336 186 I HA 0.198 4.368 4.170 0.000 0.000 0.292 186 I C 0.961 177.111 176.117 0.056 0.000 0.991 186 I CA -0.178 61.141 61.300 0.032 0.000 1.227 186 I CB 0.947 38.943 38.000 -0.007 0.000 1.366 186 I HN 0.483 nan 8.210 nan 0.000 0.466 187 S N 4.781 120.496 115.700 0.025 0.000 2.503 187 S HA 0.555 5.025 4.470 0.000 0.000 0.215 187 S C 0.651 175.275 174.600 0.039 0.000 1.003 187 S CA 0.185 58.405 58.200 0.033 0.000 0.910 187 S CB 0.314 63.513 63.200 -0.002 0.000 0.790 187 S HN 0.977 nan 8.310 nan 0.000 0.514 188 G N 0.828 109.585 108.800 -0.072 0.000 2.316 188 G HA2 0.450 4.410 3.960 0.000 0.000 0.296 188 G HA3 0.450 4.410 3.960 0.000 0.000 0.296 188 G C -1.599 173.179 174.900 -0.203 0.000 1.399 188 G CA -0.551 44.474 45.100 -0.125 0.000 0.833 188 G HN 0.768 nan 8.290 nan 0.000 0.565 189 I N -1.919 118.565 120.570 -0.144 0.000 3.174 189 I HA 0.984 5.155 4.170 0.000 0.000 0.313 189 I C -0.994 175.174 176.117 0.085 0.000 1.155 189 I CA -1.411 59.881 61.300 -0.012 0.000 0.977 189 I CB 2.855 40.831 38.000 -0.038 0.000 1.248 189 I HN 0.975 nan 8.210 nan 0.000 0.453 190 N N 0.514 119.303 118.700 0.149 0.000 3.171 190 N HA 0.491 5.231 4.740 0.000 0.000 0.239 190 N C -0.921 174.607 175.510 0.029 0.000 1.275 190 N CA -0.797 52.296 53.050 0.070 0.000 0.920 190 N CB 1.182 39.628 38.487 -0.067 0.000 1.554 190 N HN 1.000 nan 8.380 nan 0.000 0.504 191 G N 0.238 108.896 108.800 -0.237 0.000 2.378 191 G HA2 0.321 4.281 3.960 0.000 0.000 0.255 191 G HA3 0.321 4.281 3.960 0.000 0.000 0.255 191 G C -0.347 174.215 174.900 -0.564 0.000 1.270 191 G CA -0.194 44.385 45.100 -0.868 0.000 0.876 191 G HN 0.551 nan 8.290 nan 0.000 0.521 192 E N 0.859 120.744 120.200 -0.525 0.000 2.790 192 E HA 0.198 4.549 4.350 0.000 0.000 0.256 192 E C 1.695 178.289 176.600 -0.010 0.000 1.246 192 E CA -0.758 55.553 56.400 -0.149 0.000 1.041 192 E CB 1.459 31.082 29.700 -0.129 0.000 1.272 192 E HN 0.129 nan 8.360 nan 0.000 0.603 193 V N 0.551 120.548 119.914 0.138 0.000 2.358 193 V HA -0.136 3.985 4.120 0.000 0.000 0.246 193 V C 1.534 177.757 176.094 0.215 0.000 1.047 193 V CA 1.318 63.734 62.300 0.194 0.000 1.035 193 V CB -0.258 31.648 31.823 0.137 0.000 0.658 193 V HN 0.532 nan 8.190 nan 0.000 0.452 194 M N 3.094 122.773 119.600 0.131 0.000 2.180 194 M HA 0.343 4.824 4.480 0.000 0.000 0.358 194 M C -2.567 173.717 176.300 -0.026 0.000 1.233 194 M CA -1.903 53.498 55.300 0.168 0.000 1.114 194 M CB 1.694 34.401 32.600 0.178 0.000 1.594 194 M HN -0.038 nan 8.290 nan 0.000 0.467 195 P HA 0.110 nan 4.420 nan 0.000 0.267 195 P C 0.452 177.819 177.300 0.112 0.000 1.209 195 P CA 1.039 63.936 63.100 -0.338 0.000 0.763 195 P CB 0.538 31.734 31.700 -0.840 0.000 0.816 196 G N 1.745 110.619 108.800 0.124 0.000 2.176 196 G HA2 -0.223 3.737 3.960 0.000 0.000 0.232 196 G HA3 -0.223 3.737 3.960 0.000 0.000 0.232 196 G C -0.012 174.870 174.900 -0.030 0.000 0.986 196 G CA -0.091 45.093 45.100 0.140 0.000 0.643 196 G HN 0.705 nan 8.290 nan 0.000 0.522 197 Q N -0.503 119.147 119.800 -0.250 0.000 2.316 197 Q HA 0.624 4.965 4.340 0.000 0.000 0.264 197 Q C -0.675 174.960 176.000 -0.607 0.000 0.987 197 Q CA -1.013 54.598 55.803 -0.319 0.000 0.852 197 Q CB 1.126 29.726 28.738 -0.231 0.000 1.287 197 Q HN 0.327 nan 8.270 nan 0.000 0.448 198 W N 1.300 122.231 121.300 -0.614 0.000 3.021 198 W HA 0.550 5.210 4.660 0.000 0.000 0.337 198 W C -0.650 175.513 176.519 -0.592 0.000 1.171 198 W CA -0.532 56.464 57.345 -0.583 0.000 1.060 198 W CB 1.487 30.620 29.460 -0.544 0.000 1.472 198 W HN 0.572 nan 8.180 nan 0.000 0.594 199 E N 0.983 121.226 120.200 0.072 0.000 2.352 199 E HA 0.465 4.816 4.350 0.000 0.000 0.280 199 E C -1.846 174.907 176.600 0.255 0.000 0.930 199 E CA -0.695 55.743 56.400 0.063 0.000 0.765 199 E CB 1.817 31.497 29.700 -0.033 0.000 1.219 199 E HN 0.283 nan 8.360 nan 0.000 0.434 200 F N 0.542 120.582 119.950 0.150 0.000 2.588 200 F HA 0.636 5.163 4.527 0.000 0.000 0.314 200 F C -1.207 174.591 175.800 -0.004 0.000 1.069 200 F CA -0.878 57.145 58.000 0.038 0.000 0.931 200 F CB 1.411 40.449 39.000 0.063 0.000 1.260 200 F HN 0.223 nan 8.300 nan 0.000 0.465 201 Q N 1.658 121.531 119.800 0.123 0.000 2.333 201 Q HA 0.612 4.952 4.340 0.000 0.000 0.267 201 Q C -1.213 174.858 176.000 0.119 0.000 1.012 201 Q CA -0.942 54.878 55.803 0.028 0.000 0.824 201 Q CB 2.551 31.287 28.738 -0.003 0.000 1.290 201 Q HN 0.663 nan 8.270 nan 0.000 0.449 202 V N 3.139 123.101 119.914 0.080 0.000 2.339 202 V HA 0.385 4.505 4.120 0.000 0.000 0.261 202 V C 0.882 176.968 176.094 -0.014 0.000 1.058 202 V CA -0.302 62.033 62.300 0.059 0.000 0.897 202 V CB 0.266 32.122 31.823 0.055 0.000 1.052 202 V HN 0.900 nan 8.190 nan 0.000 0.480 203 G N 6.835 115.616 108.800 -0.031 0.000 2.593 203 G HA2 0.182 4.142 3.960 0.000 0.000 0.279 203 G HA3 0.182 4.142 3.960 0.000 0.000 0.279 203 G C -2.416 172.394 174.900 -0.149 0.000 1.329 203 G CA -0.812 44.237 45.100 -0.084 0.000 1.036 203 G HN 0.581 nan 8.290 nan 0.000 0.555 204 P HA 0.237 nan 4.420 nan 0.000 0.269 204 P C -0.712 176.295 177.300 -0.488 0.000 1.263 204 P CA 0.180 63.029 63.100 -0.417 0.000 0.813 204 P CB 0.861 32.165 31.700 -0.661 0.000 0.868 205 S N 1.933 117.472 115.700 -0.269 0.000 2.513 205 S HA 0.438 4.908 4.470 0.000 0.000 0.299 205 S C -0.165 174.403 174.600 -0.052 0.000 1.087 205 S CA -0.809 57.287 58.200 -0.173 0.000 1.012 205 S CB 1.553 64.716 63.200 -0.063 0.000 1.044 205 S HN 0.368 nan 8.310 nan 0.000 0.485 206 V N 2.640 122.532 119.914 -0.036 0.000 2.432 206 V HA 0.750 4.870 4.120 0.000 0.000 0.271 206 V C 0.964 177.062 176.094 0.006 0.000 1.046 206 V CA 0.733 63.097 62.300 0.106 0.000 0.945 206 V CB -0.210 31.703 31.823 0.150 0.000 0.992 206 V HN 1.215 nan 8.190 nan 0.000 0.471 207 G N 5.220 114.012 108.800 -0.013 0.000 2.685 207 G HA2 -0.413 3.547 3.960 0.000 0.000 0.329 207 G HA3 -0.413 3.547 3.960 0.000 0.000 0.329 207 G C 0.693 175.006 174.900 -0.979 0.000 1.271 207 G CA 1.183 45.766 45.100 -0.862 0.000 1.003 207 G HN 1.369 nan 8.290 nan 0.000 0.549 208 I N 2.120 122.253 120.570 -0.728 0.000 2.286 208 I HA -0.097 4.073 4.170 0.000 0.000 0.248 208 I C 3.112 179.230 176.117 0.002 0.000 1.115 208 I CA 2.736 63.917 61.300 -0.198 0.000 1.392 208 I CB -0.497 37.545 38.000 0.070 0.000 1.065 208 I HN 0.806 nan 8.210 nan 0.000 0.418 209 S N -1.431 114.260 115.700 -0.014 0.000 2.469 209 S HA -0.169 4.301 4.470 0.000 0.000 0.238 209 S C 2.166 176.798 174.600 0.054 0.000 0.998 209 S CA 1.280 59.521 58.200 0.068 0.000 0.957 209 S CB -0.907 62.324 63.200 0.052 0.000 0.764 209 S HN 0.523 nan 8.310 nan 0.000 0.514 210 S N 1.958 117.645 115.700 -0.023 0.000 2.344 210 S HA -0.001 4.470 4.470 0.000 0.000 0.217 210 S C 2.172 176.721 174.600 -0.086 0.000 1.033 210 S CA 1.610 59.778 58.200 -0.053 0.000 1.017 210 S CB -1.476 61.667 63.200 -0.095 0.000 0.941 210 S HN 0.744 nan 8.310 nan 0.000 0.430 211 G N 1.418 110.161 108.800 -0.095 0.000 2.556 211 G HA2 -0.307 3.653 3.960 0.000 0.000 0.220 211 G HA3 -0.307 3.653 3.960 0.000 0.000 0.220 211 G C 1.176 175.975 174.900 -0.170 0.000 1.156 211 G CA 1.494 46.448 45.100 -0.244 0.000 0.766 211 G HN 0.546 nan 8.290 nan 0.000 0.583 212 D N 0.182 120.698 120.400 0.192 0.000 2.104 212 D HA -0.088 4.552 4.640 0.000 0.000 0.194 212 D C 2.689 179.099 176.300 0.184 0.000 0.994 212 D CA 1.113 55.297 54.000 0.308 0.000 0.830 212 D CB -0.344 40.679 40.800 0.370 0.000 0.959 212 D HN 0.442 nan 8.370 nan 0.000 0.452 213 Q N -0.021 119.841 119.800 0.105 0.000 2.079 213 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 213 Q C 2.391 178.339 176.000 -0.087 0.000 0.974 213 Q CA 0.587 56.374 55.803 -0.026 0.000 0.840 213 Q CB 0.100 28.849 28.738 0.018 0.000 0.898 213 Q HN 0.113 nan 8.270 nan 0.000 0.430 214 V N -0.308 119.536 119.914 -0.117 0.000 2.287 214 V HA -0.273 3.847 4.120 0.000 0.000 0.248 214 V C 1.659 177.626 176.094 -0.212 0.000 1.053 214 V CA 1.917 64.106 62.300 -0.186 0.000 1.027 214 V CB -0.606 31.001 31.823 -0.361 0.000 0.646 214 V HN 0.492 nan 8.190 nan 0.000 0.447 215 W N -0.445 120.746 121.300 -0.181 0.000 2.335 215 W HA -0.190 4.470 4.660 0.000 0.000 0.311 215 W C 2.465 178.940 176.519 -0.073 0.000 1.213 215 W CA 1.524 58.780 57.345 -0.147 0.000 1.274 215 W CB -0.747 28.620 29.460 -0.155 0.000 1.148 215 W HN -0.004 nan 8.180 nan 0.000 0.498 216 V N 0.500 120.479 119.914 0.108 0.000 2.407 216 V HA -0.312 3.809 4.120 0.000 0.000 0.248 216 V C 2.297 178.381 176.094 -0.016 0.000 1.055 216 V CA 1.891 64.174 62.300 -0.028 0.000 1.049 216 V CB -1.514 30.071 31.823 -0.398 0.000 0.662 216 V HN 0.267 nan 8.190 nan 0.000 0.455 217 A N 0.035 122.808 122.820 -0.078 0.000 1.908 217 A HA -0.248 4.072 4.320 0.000 0.000 0.218 217 A C 2.369 180.003 177.584 0.083 0.000 1.181 217 A CA 1.940 53.940 52.037 -0.062 0.000 0.627 217 A CB -0.481 18.473 19.000 -0.077 0.000 0.818 217 A HN 0.521 nan 8.150 nan 0.000 0.445 218 R N -2.303 118.260 120.500 0.105 0.000 2.096 218 R HA -0.132 4.208 4.340 0.000 0.000 0.235 218 R C 2.154 178.545 176.300 0.151 0.000 1.127 218 R CA 1.595 57.759 56.100 0.106 0.000 0.968 218 R CB -0.532 29.734 30.300 -0.057 0.000 0.861 218 R HN 0.707 nan 8.270 nan 0.000 0.440 219 Y N 1.545 121.893 120.300 0.081 0.000 2.128 219 Y HA -0.230 4.321 4.550 0.001 0.000 0.284 219 Y C 1.970 177.928 175.900 0.096 0.000 1.154 219 Y CA 1.614 59.758 58.100 0.074 0.000 1.149 219 Y CB -0.202 38.298 38.460 0.066 0.000 0.976 219 Y HN -0.068 nan 8.280 nan 0.000 0.505 220 I N -0.506 120.201 120.570 0.229 0.000 2.208 220 I HA -0.315 3.855 4.170 0.000 0.000 0.245 220 I C 2.358 178.583 176.117 0.181 0.000 1.097 220 I CA 1.384 62.830 61.300 0.244 0.000 1.363 220 I CB -0.536 37.533 38.000 0.115 0.000 1.051 220 I HN 0.332 nan 8.210 nan 0.000 0.413 221 L N 1.023 122.300 121.223 0.091 0.000 1.989 221 L HA -0.260 4.080 4.340 0.000 0.000 0.211 221 L C 2.480 179.263 176.870 -0.146 0.000 1.071 221 L CA 2.059 56.803 54.840 -0.159 0.000 0.749 221 L CB -0.565 41.210 42.059 -0.473 0.000 0.890 221 L HN 0.201 nan 8.230 nan 0.000 0.431 222 E N -1.231 118.891 120.200 -0.130 0.000 2.150 222 E HA -0.198 4.152 4.350 0.000 0.000 0.193 222 E C 2.220 178.684 176.600 -0.226 0.000 0.985 222 E CA 0.615 56.919 56.400 -0.160 0.000 0.814 222 E CB 0.033 29.666 29.700 -0.112 0.000 0.752 222 E HN 0.334 nan 8.360 nan 0.000 0.466 223 R N 0.185 120.497 120.500 -0.314 0.000 2.115 223 R HA -0.075 4.265 4.340 0.000 0.000 0.230 223 R C 2.324 178.472 176.300 -0.254 0.000 1.111 223 R CA 0.843 56.688 56.100 -0.425 0.000 0.976 223 R CB -0.365 29.481 30.300 -0.758 0.000 0.870 223 R HN 0.370 nan 8.270 nan 0.000 0.445 224 I N 0.709 121.246 120.570 -0.055 0.000 2.163 224 I HA -0.254 3.916 4.170 0.000 0.000 0.240 224 I C 2.544 178.624 176.117 -0.060 0.000 1.081 224 I CA 1.824 63.138 61.300 0.024 0.000 1.353 224 I CB -0.732 37.323 38.000 0.092 0.000 1.054 224 I HN 0.257 nan 8.210 nan 0.000 0.407 225 T N -1.428 113.067 114.554 -0.097 0.000 2.699 225 T HA -0.302 4.049 4.350 0.000 0.000 0.268 225 T C 1.705 176.343 174.700 -0.103 0.000 1.036 225 T CA 1.737 63.776 62.100 -0.102 0.000 1.147 225 T CB -0.624 68.170 68.868 -0.123 0.000 0.862 225 T HN 0.447 nan 8.240 nan 0.000 0.446 226 E N 0.914 121.035 120.200 -0.131 0.000 2.070 226 E HA -0.170 4.180 4.350 0.000 0.000 0.197 226 E C 2.207 178.741 176.600 -0.111 0.000 1.004 226 E CA 1.596 57.917 56.400 -0.133 0.000 0.805 226 E CB -0.385 29.208 29.700 -0.177 0.000 0.744 226 E HN 0.686 nan 8.360 nan 0.000 0.451 227 I N 0.788 121.292 120.570 -0.109 0.000 2.226 227 I HA -0.261 3.910 4.170 0.000 0.000 0.245 227 I C 2.481 178.565 176.117 -0.055 0.000 1.100 227 I CA 1.109 62.363 61.300 -0.077 0.000 1.374 227 I CB -0.295 37.675 38.000 -0.051 0.000 1.057 227 I HN 0.185 nan 8.210 nan 0.000 0.413 228 A N 0.322 123.109 122.820 -0.054 0.000 2.168 228 A HA 0.125 4.445 4.320 0.000 0.000 0.215 228 A C 1.824 179.382 177.584 -0.044 0.000 1.152 228 A CA 0.953 52.965 52.037 -0.043 0.000 0.716 228 A CB -0.823 18.151 19.000 -0.044 0.000 0.794 228 A HN 0.620 nan 8.150 nan 0.000 0.465 229 G N -1.534 107.234 108.800 -0.054 0.000 2.225 229 G HA2 -0.104 3.857 3.960 0.000 0.000 0.264 229 G HA3 -0.104 3.857 3.960 0.000 0.000 0.264 229 G C -0.091 174.777 174.900 -0.053 0.000 1.060 229 G CA 0.297 45.366 45.100 -0.051 0.000 0.833 229 G HN 0.952 nan 8.290 nan 0.000 0.498 230 V N -0.869 119.008 119.914 -0.063 0.000 2.962 230 V HA 0.745 4.865 4.120 0.000 0.000 0.313 230 V C 0.277 176.320 176.094 -0.085 0.000 1.099 230 V CA -0.889 61.370 62.300 -0.068 0.000 0.971 230 V CB 2.394 34.183 31.823 -0.058 0.000 1.028 230 V HN 0.345 nan 8.190 nan 0.000 0.430 231 V N 3.111 122.969 119.914 -0.094 0.000 2.581 231 V HA 0.575 4.696 4.120 0.000 0.000 0.303 231 V C -0.352 175.660 176.094 -0.137 0.000 1.041 231 V CA -0.654 61.579 62.300 -0.110 0.000 0.907 231 V CB 1.888 33.649 31.823 -0.103 0.000 0.994 231 V HN 0.653 nan 8.190 nan 0.000 0.442 232 V N 1.969 121.777 119.914 -0.177 0.000 2.532 232 V HA 0.773 4.893 4.120 0.000 0.000 0.295 232 V C 0.184 176.073 176.094 -0.343 0.000 1.041 232 V CA -0.461 61.672 62.300 -0.278 0.000 0.926 232 V CB 1.382 32.939 31.823 -0.443 0.000 0.992 232 V HN 0.985 nan 8.190 nan 0.000 0.457 233 T N -0.152 114.175 114.554 -0.378 0.000 2.863 233 T HA 0.681 5.031 4.350 0.000 0.000 0.285 233 T C -0.295 174.119 174.700 -0.476 0.000 1.009 233 T CA -0.352 61.549 62.100 -0.332 0.000 0.989 233 T CB 1.575 70.344 68.868 -0.164 0.000 1.004 233 T HN 0.341 nan 8.240 nan 0.000 0.455 234 F N 0.034 119.977 119.950 -0.012 0.000 2.641 234 F HA 0.247 4.774 4.527 0.001 0.000 0.302 234 F C 1.355 177.138 175.800 -0.027 0.000 1.098 234 F CA -0.851 57.138 58.000 -0.018 0.000 1.318 234 F CB 0.332 39.308 39.000 -0.040 0.000 1.035 234 F HN 0.619 nan 8.300 nan 0.000 0.551 235 D N 3.736 124.179 120.400 0.072 0.000 2.487 235 D HA -0.039 4.601 4.640 0.000 0.000 0.243 235 D C -1.456 174.858 176.300 0.024 0.000 1.154 235 D CA -0.978 53.047 54.000 0.042 0.000 0.876 235 D CB 1.463 42.263 40.800 0.000 0.000 1.161 235 D HN 0.062 nan 8.370 nan 0.000 0.478 236 P HA -0.077 nan 4.420 nan 0.000 0.223 236 P C 0.131 177.441 177.300 0.017 0.000 1.151 236 P CA 0.921 64.039 63.100 0.029 0.000 0.787 236 P CB 0.369 32.095 31.700 0.042 0.000 0.788 237 K N 0.245 120.653 120.400 0.013 0.000 2.814 237 K HA 0.268 4.589 4.320 0.000 0.000 0.205 237 K C -2.161 174.432 176.600 -0.013 0.000 1.093 237 K CA -1.721 54.571 56.287 0.008 0.000 1.035 237 K CB 0.931 33.453 32.500 0.037 0.000 1.220 237 K HN -0.192 nan 8.250 nan 0.000 0.576 238 P HA 0.007 nan 4.420 nan 0.000 0.222 238 P C -0.073 177.151 177.300 -0.126 0.000 1.153 238 P CA 0.486 63.517 63.100 -0.116 0.000 0.798 238 P CB 0.447 32.025 31.700 -0.203 0.000 0.796 239 I N 0.982 121.488 120.570 -0.107 0.000 2.466 239 I HA 0.370 4.540 4.170 0.000 0.000 0.289 239 I C -2.617 173.580 176.117 0.134 0.000 1.026 239 I CA -3.715 57.554 61.300 -0.051 0.000 1.078 239 I CB 1.364 39.224 38.000 -0.234 0.000 1.249 239 I HN -0.230 nan 8.210 nan 0.000 0.429 240 P HA 0.492 nan 4.420 nan 0.000 0.274 240 P C 0.406 177.894 177.300 0.314 0.000 1.231 240 P CA 0.426 63.655 63.100 0.215 0.000 0.790 240 P CB 0.928 32.740 31.700 0.188 0.000 0.951 241 G N 1.958 110.885 108.800 0.213 0.000 2.445 241 G HA2 -0.191 3.769 3.960 0.000 0.000 0.212 241 G HA3 -0.191 3.769 3.960 0.000 0.000 0.212 241 G C -0.661 174.264 174.900 0.042 0.000 1.217 241 G CA -0.194 44.997 45.100 0.151 0.000 1.002 241 G HN 0.547 nan 8.290 nan 0.000 0.574 242 D N 1.161 121.437 120.400 -0.207 0.000 2.801 242 D HA 0.475 5.116 4.640 0.000 0.000 0.232 242 D C -0.764 175.006 176.300 -0.884 0.000 1.128 242 D CA 0.206 53.988 54.000 -0.363 0.000 1.003 242 D CB -0.508 40.063 40.800 -0.381 0.000 1.110 242 D HN 0.442 nan 8.370 nan 0.000 0.477 243 W N 0.972 122.123 121.300 -0.249 0.000 3.405 243 W HA 0.293 4.953 4.660 0.000 0.000 0.329 243 W C -0.082 176.203 176.519 -0.389 0.000 1.142 243 W CA -1.263 55.972 57.345 -0.183 0.000 1.235 243 W CB 0.613 30.090 29.460 0.027 0.000 1.341 243 W HN -0.205 nan 8.180 nan 0.000 0.481 244 N N 1.112 119.808 118.700 -0.007 0.000 2.345 244 N HA 0.248 4.988 4.740 0.000 0.000 0.243 244 N C 0.549 176.049 175.510 -0.017 0.000 1.246 244 N CA 0.852 53.872 53.050 -0.050 0.000 0.863 244 N CB 0.587 39.108 38.487 0.057 0.000 1.096 244 N HN 0.621 nan 8.380 nan 0.000 0.446 245 G N -0.717 108.079 108.800 -0.008 0.000 2.543 245 G HA2 0.647 4.607 3.960 0.000 0.000 0.290 245 G HA3 0.647 4.607 3.960 0.000 0.000 0.290 245 G C -1.142 173.759 174.900 0.003 0.000 1.310 245 G CA -0.312 44.793 45.100 0.009 0.000 1.025 245 G HN 0.657 nan 8.290 nan 0.000 0.502 246 A N -1.122 121.695 122.820 -0.006 0.000 2.374 246 A HA 0.856 5.176 4.320 0.000 0.000 0.305 246 A C 0.132 177.698 177.584 -0.030 0.000 1.053 246 A CA 0.097 52.114 52.037 -0.033 0.000 0.726 246 A CB 1.618 20.593 19.000 -0.042 0.000 1.229 246 A HN 1.510 nan 8.150 nan 0.000 0.431 247 G N -0.335 108.407 108.800 -0.097 0.000 2.816 247 G HA2 0.707 4.667 3.960 0.000 0.000 0.288 247 G HA3 0.707 4.667 3.960 0.000 0.000 0.288 247 G C -0.391 174.363 174.900 -0.245 0.000 1.334 247 G CA -0.045 44.983 45.100 -0.121 0.000 0.978 247 G HN 1.705 nan 8.290 nan 0.000 0.493 248 A N 0.268 122.967 122.820 -0.202 0.000 3.204 248 A HA 0.533 4.854 4.320 0.000 0.000 0.327 248 A C -0.028 177.477 177.584 -0.132 0.000 0.998 248 A CA -0.560 51.337 52.037 -0.234 0.000 0.891 248 A CB -0.817 18.037 19.000 -0.243 0.000 1.061 248 A HN 0.725 nan 8.150 nan 0.000 0.478 249 H N 0.867 119.888 119.070 -0.083 0.000 3.094 249 H HA 0.120 4.676 4.556 0.000 0.000 0.320 249 H C 0.077 175.372 175.328 -0.055 0.000 1.000 249 H CA 0.700 56.723 56.048 -0.041 0.000 1.413 249 H CB 0.506 30.273 29.762 0.007 0.000 1.405 249 H HN 0.384 nan 8.280 nan 0.000 0.586 250 T N 4.830 119.438 114.554 0.090 0.000 2.756 250 T HA 0.153 4.503 4.350 0.000 0.000 0.290 250 T C 0.249 174.997 174.700 0.080 0.000 0.985 250 T CA -1.033 61.103 62.100 0.061 0.000 0.955 250 T CB 0.376 69.260 68.868 0.026 0.000 0.930 250 T HN 0.551 nan 8.240 nan 0.000 0.451 251 N N 2.624 121.370 118.700 0.076 0.000 2.498 251 N HA 0.385 5.125 4.740 0.000 0.000 0.287 251 N C -1.210 174.336 175.510 0.060 0.000 1.097 251 N CA -0.374 52.696 53.050 0.033 0.000 0.973 251 N CB 1.941 40.378 38.487 -0.083 0.000 1.153 251 N HN 0.685 nan 8.380 nan 0.000 0.472 252 Y N 0.199 120.346 120.300 -0.256 0.000 2.513 252 Y HA 0.342 4.893 4.550 0.000 0.000 0.340 252 Y C -1.040 174.753 175.900 -0.177 0.000 1.055 252 Y CA -0.619 57.282 58.100 -0.331 0.000 1.020 252 Y CB 1.470 39.622 38.460 -0.514 0.000 1.301 252 Y HN 0.634 nan 8.280 nan 0.000 0.453 253 S N 2.391 117.723 115.700 -0.614 0.000 2.537 253 S HA 0.677 5.147 4.470 0.000 0.000 0.270 253 S C -0.995 173.182 174.600 -0.706 0.000 1.142 253 S CA -0.530 57.362 58.200 -0.513 0.000 0.870 253 S CB 1.586 64.725 63.200 -0.101 0.000 1.112 253 S HN 0.850 nan 8.310 nan 0.000 0.466 254 T N -0.826 113.411 114.554 -0.528 0.000 2.952 254 T HA 0.574 4.924 4.350 0.000 0.000 0.286 254 T C 0.951 175.451 174.700 -0.332 0.000 1.024 254 T CA -0.406 61.468 62.100 -0.377 0.000 1.029 254 T CB 1.483 70.227 68.868 -0.208 0.000 1.094 254 T HN 0.684 nan 8.240 nan 0.000 0.515 255 E N 1.545 121.563 120.200 -0.303 0.000 2.095 255 E HA -0.248 4.102 4.350 0.000 0.000 0.212 255 E C 2.170 178.657 176.600 -0.188 0.000 1.044 255 E CA 2.715 58.951 56.400 -0.273 0.000 0.857 255 E CB -0.815 28.782 29.700 -0.172 0.000 0.764 255 E HN 0.802 nan 8.360 nan 0.000 0.462 256 S N -0.848 114.778 115.700 -0.123 0.000 2.474 256 S HA -0.110 4.360 4.470 0.000 0.000 0.235 256 S C 2.042 176.603 174.600 -0.065 0.000 0.997 256 S CA 1.234 59.388 58.200 -0.076 0.000 0.949 256 S CB -0.253 62.921 63.200 -0.042 0.000 0.766 256 S HN 0.255 nan 8.310 nan 0.000 0.517 257 M N 1.398 120.944 119.600 -0.089 0.000 2.288 257 M HA 0.061 4.541 4.480 0.000 0.000 0.266 257 M C 2.116 178.391 176.300 -0.042 0.000 1.072 257 M CA 0.964 56.239 55.300 -0.042 0.000 1.132 257 M CB -0.111 32.471 32.600 -0.029 0.000 1.386 257 M HN 0.413 nan 8.290 nan 0.000 0.432 258 R N -0.272 120.161 120.500 -0.111 0.000 2.317 258 R HA 0.227 4.567 4.340 0.000 0.000 0.208 258 R C 0.637 176.891 176.300 -0.076 0.000 0.914 258 R CA 0.049 56.091 56.100 -0.097 0.000 1.060 258 R CB 0.089 30.277 30.300 -0.187 0.000 1.015 258 R HN 0.145 nan 8.270 nan 0.000 0.498 259 K N 1.400 121.758 120.400 -0.070 0.000 2.177 259 K HA 0.113 4.433 4.320 0.000 0.000 0.238 259 K C -0.411 176.178 176.600 -0.018 0.000 1.015 259 K CA -0.765 55.495 56.287 -0.045 0.000 0.922 259 K CB 0.978 33.446 32.500 -0.052 0.000 1.127 259 K HN -0.225 nan 8.250 nan 0.000 0.469 260 E N 0.081 120.276 120.200 -0.009 0.000 2.608 260 E HA -0.003 4.348 4.350 0.000 0.000 0.259 260 E C 0.095 176.702 176.600 0.012 0.000 0.951 260 E CA 1.700 58.102 56.400 0.004 0.000 0.945 260 E CB 0.095 29.797 29.700 0.004 0.000 0.916 260 E HN 0.701 nan 8.360 nan 0.000 0.477 261 G N 3.148 111.966 108.800 0.030 0.000 2.356 261 G HA2 -0.275 3.686 3.960 0.000 0.000 0.296 261 G HA3 -0.275 3.686 3.960 0.000 0.000 0.296 261 G C 0.907 175.838 174.900 0.051 0.000 1.022 261 G CA 0.571 45.700 45.100 0.048 0.000 0.961 261 G HN 0.748 nan 8.290 nan 0.000 0.510 262 G N -0.824 108.010 108.800 0.056 0.000 2.484 262 G HA2 -0.062 3.898 3.960 0.000 0.000 0.218 262 G HA3 -0.062 3.898 3.960 0.000 0.000 0.218 262 G C 1.321 176.289 174.900 0.113 0.000 1.130 262 G CA 1.313 46.445 45.100 0.053 0.000 0.784 262 G HN 0.557 nan 8.290 nan 0.000 0.543 263 Y N 1.910 122.199 120.300 -0.019 0.000 2.256 263 Y HA -0.123 4.427 4.550 0.000 0.000 0.288 263 Y C 2.563 178.436 175.900 -0.045 0.000 1.155 263 Y CA 1.276 59.362 58.100 -0.024 0.000 1.203 263 Y CB -0.053 38.404 38.460 -0.005 0.000 0.980 263 Y HN 0.203 nan 8.280 nan 0.000 0.530 264 E N -0.439 119.745 120.200 -0.027 0.000 2.077 264 E HA -0.142 4.208 4.350 0.000 0.000 0.193 264 E C 2.450 178.984 176.600 -0.110 0.000 0.989 264 E CA 1.571 57.898 56.400 -0.122 0.000 0.800 264 E CB -0.706 28.954 29.700 -0.066 0.000 0.746 264 E HN 0.409 nan 8.360 nan 0.000 0.452 265 V N 1.373 121.258 119.914 -0.048 0.000 2.407 265 V HA -0.214 3.906 4.120 0.000 0.000 0.248 265 V C 2.452 178.508 176.094 -0.064 0.000 1.055 265 V CA 1.258 63.534 62.300 -0.039 0.000 1.049 265 V CB -0.573 31.246 31.823 -0.006 0.000 0.662 265 V HN 0.144 nan 8.190 nan 0.000 0.455 266 I N -0.036 120.501 120.570 -0.054 0.000 2.142 266 I HA -0.261 3.909 4.170 0.000 0.000 0.240 266 I C 2.671 178.569 176.117 -0.365 0.000 1.078 266 I CA 1.802 63.028 61.300 -0.124 0.000 1.343 266 I CB -0.420 37.619 38.000 0.065 0.000 1.046 266 I HN 0.241 nan 8.210 nan 0.000 0.405 267 K N 0.788 120.949 120.400 -0.399 0.000 2.063 267 K HA -0.197 4.124 4.320 0.000 0.000 0.208 267 K C 2.209 178.576 176.600 -0.389 0.000 1.048 267 K CA 1.649 57.615 56.287 -0.534 0.000 0.928 267 K CB -0.332 31.895 32.500 -0.456 0.000 0.713 267 K HN 0.352 nan 8.250 nan 0.000 0.442 268 A N 1.430 124.102 122.820 -0.246 0.000 1.930 268 A HA -0.078 4.243 4.320 0.000 0.000 0.217 268 A C 2.359 179.858 177.584 -0.142 0.000 1.175 268 A CA 1.708 53.649 52.037 -0.160 0.000 0.627 268 A CB -0.563 18.379 19.000 -0.097 0.000 0.815 268 A HN 0.337 nan 8.150 nan 0.000 0.443 269 A N 0.118 122.845 122.820 -0.156 0.000 1.873 269 A HA -0.055 4.265 4.320 0.000 0.000 0.215 269 A C 2.095 179.556 177.584 -0.206 0.000 1.186 269 A CA 1.414 53.397 52.037 -0.090 0.000 0.616 269 A CB -0.621 18.384 19.000 0.009 0.000 0.823 269 A HN 0.477 nan 8.150 nan 0.000 0.442 270 I N -0.584 119.715 120.570 -0.451 0.000 2.151 270 I HA -0.295 3.876 4.170 0.000 0.000 0.243 270 I C 2.585 178.520 176.117 -0.304 0.000 1.080 270 I CA 1.860 62.889 61.300 -0.452 0.000 1.339 270 I CB -0.357 37.168 38.000 -0.792 0.000 1.039 270 I HN 0.319 nan 8.210 nan 0.000 0.409 271 E N 1.499 121.526 120.200 -0.288 0.000 2.070 271 E HA -0.234 4.116 4.350 0.000 0.000 0.197 271 E C 2.076 178.586 176.600 -0.151 0.000 1.004 271 E CA 1.631 57.912 56.400 -0.198 0.000 0.805 271 E CB -0.086 29.532 29.700 -0.137 0.000 0.744 271 E HN 0.330 nan 8.360 nan 0.000 0.451 272 K N -0.213 120.149 120.400 -0.063 0.000 2.097 272 K HA -0.098 4.222 4.320 0.000 0.000 0.206 272 K C 2.351 178.899 176.600 -0.086 0.000 1.049 272 K CA 1.072 57.411 56.287 0.088 0.000 0.933 272 K CB -0.245 32.383 32.500 0.214 0.000 0.717 272 K HN 0.216 nan 8.250 nan 0.000 0.442 273 L N 1.289 122.407 121.223 -0.175 0.000 2.083 273 L HA -0.165 4.175 4.340 0.000 0.000 0.209 273 L C 2.640 179.203 176.870 -0.511 0.000 1.083 273 L CA 1.161 55.843 54.840 -0.263 0.000 0.752 273 L CB -0.319 41.741 42.059 0.002 0.000 0.899 273 L HN 0.174 nan 8.230 nan 0.000 0.433 274 K N 0.493 120.385 120.400 -0.846 0.000 2.152 274 K HA -0.186 4.135 4.320 0.000 0.000 0.206 274 K C 2.001 178.292 176.600 -0.515 0.000 1.048 274 K CA 1.275 56.827 56.287 -1.225 0.000 0.933 274 K CB -0.011 31.938 32.500 -0.919 0.000 0.721 274 K HN 0.292 nan 8.250 nan 0.000 0.447 275 L N -0.175 120.868 121.223 -0.300 0.000 2.270 275 L HA -0.018 4.323 4.340 0.000 0.000 0.210 275 L C 1.666 178.425 176.870 -0.184 0.000 1.104 275 L CA 0.668 55.429 54.840 -0.130 0.000 0.804 275 L CB -0.001 42.105 42.059 0.078 0.000 0.937 275 L HN 0.034 nan 8.230 nan 0.000 0.450 276 R N -1.425 118.871 120.500 -0.339 0.000 2.586 276 R HA 0.071 4.411 4.340 0.000 0.000 0.336 276 R C 1.439 177.539 176.300 -0.332 0.000 1.060 276 R CA -0.147 55.704 56.100 -0.415 0.000 1.079 276 R CB -0.029 29.851 30.300 -0.700 0.000 1.317 276 R HN 0.328 nan 8.270 nan 0.000 0.568 277 H N 1.900 120.805 119.070 -0.274 0.000 2.265 277 H HA -0.180 4.376 4.556 0.000 0.000 0.295 277 H C 1.588 176.873 175.328 -0.071 0.000 1.084 277 H CA 1.982 57.968 56.048 -0.104 0.000 1.261 277 H CB 0.492 30.282 29.762 0.046 0.000 1.360 277 H HN -0.038 nan 8.280 nan 0.000 0.487 278 K N 0.481 120.903 120.400 0.037 0.000 2.077 278 K HA -0.186 4.135 4.320 0.000 0.000 0.213 278 K C 2.244 178.792 176.600 -0.087 0.000 1.051 278 K CA 2.369 58.653 56.287 -0.005 0.000 0.929 278 K CB -0.070 32.448 32.500 0.030 0.000 0.715 278 K HN 0.603 nan 8.250 nan 0.000 0.451 279 E N -1.472 118.673 120.200 -0.091 0.000 2.318 279 E HA -0.133 4.218 4.350 0.000 0.000 0.193 279 E C 1.791 178.346 176.600 -0.075 0.000 0.998 279 E CA 0.863 57.220 56.400 -0.072 0.000 0.859 279 E CB -0.350 29.308 29.700 -0.069 0.000 0.812 279 E HN 0.569 nan 8.360 nan 0.000 0.492 280 H N 0.882 119.734 119.070 -0.363 0.000 2.299 280 H HA -0.018 4.538 4.556 0.000 0.000 0.302 280 H C 2.198 177.076 175.328 -0.751 0.000 1.078 280 H CA 0.947 56.617 56.048 -0.629 0.000 1.323 280 H CB 0.261 29.563 29.762 -0.766 0.000 1.381 280 H HN 0.060 nan 8.280 nan 0.000 0.498 281 I N 1.291 121.572 120.570 -0.481 0.000 2.145 281 I HA -0.293 3.877 4.170 0.000 0.000 0.244 281 I C 2.773 178.828 176.117 -0.103 0.000 1.075 281 I CA 1.294 62.419 61.300 -0.292 0.000 1.332 281 I CB -1.370 36.472 38.000 -0.264 0.000 1.033 281 I HN 0.222 nan 8.210 nan 0.000 0.410 282 A N 0.102 122.866 122.820 -0.094 0.000 2.076 282 A HA -0.009 4.312 4.320 0.000 0.000 0.220 282 A C 2.155 179.744 177.584 0.008 0.000 1.160 282 A CA 1.861 53.882 52.037 -0.027 0.000 0.653 282 A CB -0.485 18.498 19.000 -0.027 0.000 0.801 282 A HN 0.469 nan 8.150 nan 0.000 0.455 283 A N -2.929 119.896 122.820 0.009 0.000 2.508 283 A HA 0.420 4.740 4.320 0.000 0.000 0.257 283 A C 0.909 178.623 177.584 0.217 0.000 1.226 283 A CA -0.323 51.758 52.037 0.074 0.000 0.947 283 A CB -0.205 18.811 19.000 0.028 0.000 1.079 283 A HN 0.534 nan 8.150 nan 0.000 0.531 284 Y N 0.891 121.167 120.300 -0.041 0.000 2.496 284 Y HA 0.345 4.895 4.550 0.000 0.000 0.313 284 Y C 1.273 177.164 175.900 -0.015 0.000 1.184 284 Y CA 0.200 58.280 58.100 -0.034 0.000 1.275 284 Y CB 0.131 38.579 38.460 -0.020 0.000 1.103 284 Y HN 0.511 nan 8.280 nan 0.000 0.513 285 G N 1.868 110.738 108.800 0.117 0.000 2.788 285 G HA2 -0.189 3.772 3.960 0.000 0.000 0.686 285 G HA3 -0.189 3.772 3.960 0.000 0.000 0.686 285 G C -0.828 174.114 174.900 0.070 0.000 1.147 285 G CA -0.832 44.307 45.100 0.064 0.000 0.755 285 G HN 0.362 nan 8.290 nan 0.000 0.634 286 E N 0.791 121.027 120.200 0.059 0.000 2.313 286 E HA 0.611 4.961 4.350 0.000 0.000 0.272 286 E C 1.163 177.796 176.600 0.055 0.000 1.038 286 E CA -0.332 56.102 56.400 0.056 0.000 0.863 286 E CB 1.576 31.306 29.700 0.051 0.000 1.060 286 E HN 2.414 nan 8.360 nan 0.000 0.402 287 G N 2.672 111.505 108.800 0.054 0.000 2.175 287 G HA2 -0.386 3.574 3.960 0.000 0.000 0.244 287 G HA3 -0.386 3.574 3.960 0.000 0.000 0.244 287 G C 0.748 175.684 174.900 0.060 0.000 0.982 287 G CA 0.391 45.523 45.100 0.053 0.000 0.641 287 G HN 0.751 nan 8.290 nan 0.000 0.527 288 N N 0.445 119.185 118.700 0.067 0.000 2.272 288 N HA -0.102 4.638 4.740 0.000 0.000 0.185 288 N C 1.982 177.540 175.510 0.080 0.000 1.014 288 N CA 1.573 54.671 53.050 0.079 0.000 0.870 288 N CB -0.063 38.482 38.487 0.097 0.000 0.975 288 N HN 0.667 nan 8.380 nan 0.000 0.433 289 E N 0.436 120.679 120.200 0.072 0.000 2.160 289 E HA -0.178 4.173 4.350 0.000 0.000 0.195 289 E C 1.596 178.240 176.600 0.073 0.000 0.991 289 E CA 0.984 57.427 56.400 0.072 0.000 0.810 289 E CB -0.063 29.675 29.700 0.062 0.000 0.742 289 E HN 0.387 nan 8.360 nan 0.000 0.466 290 R N 0.141 120.683 120.500 0.070 0.000 2.200 290 R HA 0.120 4.461 4.340 0.000 0.000 0.208 290 R C 2.304 178.651 176.300 0.080 0.000 1.033 290 R CA 0.830 56.972 56.100 0.071 0.000 1.000 290 R CB -0.063 30.275 30.300 0.063 0.000 0.906 290 R HN 0.096 nan 8.270 nan 0.000 0.462 291 R N 1.063 121.612 120.500 0.080 0.000 2.055 291 R HA 0.082 4.422 4.340 0.000 0.000 0.221 291 R C 0.336 176.700 176.300 0.108 0.000 1.154 291 R CA 0.466 56.620 56.100 0.089 0.000 0.975 291 R CB 0.019 30.367 30.300 0.081 0.000 0.869 291 R HN 0.028 nan 8.270 nan 0.000 0.437 292 L N 2.840 124.126 121.223 0.105 0.000 2.462 292 L HA 0.108 4.449 4.340 0.000 0.000 0.283 292 L C 0.593 177.521 176.870 0.097 0.000 1.166 292 L CA -0.060 54.845 54.840 0.108 0.000 0.964 292 L CB 1.112 43.243 42.059 0.120 0.000 1.294 292 L HN 0.477 nan 8.230 nan 0.000 0.449 293 T N -3.257 111.353 114.554 0.093 0.000 2.975 293 T HA 0.283 4.633 4.350 0.000 0.000 0.261 293 T C 1.322 176.049 174.700 0.045 0.000 0.984 293 T CA 0.381 62.526 62.100 0.076 0.000 0.911 293 T CB 1.012 69.936 68.868 0.094 0.000 1.127 293 T HN 0.647 nan 8.240 nan 0.000 0.514 294 G N 1.534 110.358 108.800 0.039 0.000 2.254 294 G HA2 -0.208 3.752 3.960 0.000 0.000 0.225 294 G HA3 -0.208 3.752 3.960 0.000 0.000 0.225 294 G C 0.208 175.092 174.900 -0.026 0.000 1.003 294 G CA -0.142 44.962 45.100 0.007 0.000 0.622 294 G HN 0.691 nan 8.290 nan 0.000 0.507 295 R N -0.544 119.931 120.500 -0.042 0.000 2.691 295 R HA 0.623 4.963 4.340 0.000 0.000 0.259 295 R C 0.739 176.990 176.300 -0.082 0.000 1.048 295 R CA -0.491 55.510 56.100 -0.165 0.000 1.086 295 R CB 0.328 30.420 30.300 -0.347 0.000 1.166 295 R HN 0.384 nan 8.270 nan 0.000 0.526 296 H N 1.402 120.467 119.070 -0.008 0.000 2.770 296 H HA -0.159 4.397 4.556 0.000 0.000 0.309 296 H C -0.690 174.647 175.328 0.016 0.000 1.206 296 H CA 1.098 57.148 56.048 0.003 0.000 1.147 296 H CB -1.570 28.207 29.762 0.024 0.000 1.422 296 H HN 0.879 nan 8.280 nan 0.000 0.420 297 E N -1.830 118.408 120.200 0.063 0.000 2.553 297 E HA -0.188 4.162 4.350 0.000 0.000 0.264 297 E C 0.292 176.931 176.600 0.066 0.000 1.068 297 E CA 1.002 57.430 56.400 0.047 0.000 0.774 297 E CB -1.438 28.292 29.700 0.049 0.000 1.349 297 E HN 0.774 nan 8.360 nan 0.000 0.404 298 T N -3.198 111.395 114.554 0.065 0.000 2.926 298 T HA 0.804 5.154 4.350 0.000 0.000 0.289 298 T C -0.128 174.594 174.700 0.037 0.000 1.054 298 T CA -0.414 61.728 62.100 0.070 0.000 1.015 298 T CB 2.403 71.334 68.868 0.104 0.000 1.167 298 T HN 0.375 nan 8.240 nan 0.000 0.526 299 A N 0.783 123.627 122.820 0.040 0.000 2.325 299 A HA 0.643 4.963 4.320 0.000 0.000 0.333 299 A C -0.162 177.455 177.584 0.055 0.000 1.155 299 A CA -0.714 51.336 52.037 0.022 0.000 0.814 299 A CB 0.618 19.611 19.000 -0.012 0.000 1.206 299 A HN 1.001 nan 8.150 nan 0.000 0.482 300 D N 0.921 121.347 120.400 0.044 0.000 2.525 300 D HA 0.055 4.695 4.640 0.000 0.000 0.235 300 D C 1.242 177.608 176.300 0.110 0.000 1.137 300 D CA 0.376 54.415 54.000 0.064 0.000 0.868 300 D CB 0.249 41.074 40.800 0.042 0.000 1.180 300 D HN 0.369 nan 8.370 nan 0.000 0.465 301 I N 2.059 122.708 120.570 0.132 0.000 2.264 301 I HA -0.246 3.924 4.170 0.000 0.000 0.248 301 I C 1.799 178.082 176.117 0.276 0.000 1.111 301 I CA 0.886 62.302 61.300 0.195 0.000 1.382 301 I CB -0.488 37.596 38.000 0.140 0.000 1.060 301 I HN 0.362 nan 8.210 nan 0.000 0.418 302 N N 0.612 119.409 118.700 0.161 0.000 2.300 302 N HA -0.034 4.707 4.740 0.000 0.000 0.179 302 N C 1.125 176.667 175.510 0.054 0.000 1.016 302 N CA 1.399 54.527 53.050 0.129 0.000 0.876 302 N CB -0.314 38.221 38.487 0.080 0.000 0.979 302 N HN 0.557 nan 8.380 nan 0.000 0.432 303 T N -1.845 112.715 114.554 0.011 0.000 2.918 303 T HA 0.436 4.786 4.350 0.000 0.000 0.283 303 T C -0.373 174.217 174.700 -0.183 0.000 1.001 303 T CA -0.777 61.292 62.100 -0.052 0.000 1.041 303 T CB 1.408 70.268 68.868 -0.013 0.000 1.028 303 T HN 0.036 nan 8.240 nan 0.000 0.511 304 F N 1.848 121.590 119.950 -0.346 0.000 2.469 304 F HA 0.619 5.147 4.527 0.001 0.000 0.332 304 F C -0.262 175.507 175.800 -0.052 0.000 1.103 304 F CA -0.296 57.529 58.000 -0.293 0.000 0.979 304 F CB 1.651 40.439 39.000 -0.354 0.000 1.137 304 F HN 1.001 nan 8.300 nan 0.000 0.463 305 S N 5.507 120.993 115.700 -0.356 0.000 2.579 305 S HA 0.678 5.149 4.470 0.000 0.000 0.272 305 S C -1.594 172.944 174.600 -0.103 0.000 1.141 305 S CA -0.853 57.305 58.200 -0.071 0.000 0.843 305 S CB 2.041 65.197 63.200 -0.073 0.000 1.122 305 S HN 0.966 nan 8.310 nan 0.000 0.468 306 W N 0.339 121.601 121.300 -0.063 0.000 3.062 306 W HA 0.839 5.499 4.660 0.000 0.000 0.336 306 W C -0.629 175.894 176.519 0.006 0.000 1.224 306 W CA -0.820 56.505 57.345 -0.034 0.000 1.159 306 W CB 0.997 30.492 29.460 0.057 0.000 1.454 306 W HN 1.277 nan 8.180 nan 0.000 0.569 307 G N -0.236 108.553 108.800 -0.018 0.000 2.495 307 G HA2 0.414 4.374 3.960 0.000 0.000 0.294 307 G HA3 0.414 4.374 3.960 0.000 0.000 0.294 307 G C -1.108 173.837 174.900 0.074 0.000 1.397 307 G CA -0.270 44.699 45.100 -0.218 0.000 0.790 307 G HN 0.456 nan 8.290 nan 0.000 0.486 308 V N 0.561 120.484 119.914 0.015 0.000 2.300 308 V HA 0.292 4.413 4.120 0.000 0.000 0.233 308 V C 2.557 178.689 176.094 0.063 0.000 1.052 308 V CA 2.103 64.459 62.300 0.093 0.000 1.026 308 V CB -0.311 31.555 31.823 0.072 0.000 0.661 308 V HN 1.125 nan 8.190 nan 0.000 0.470 309 A N 0.649 123.482 122.820 0.022 0.000 2.640 309 A HA 0.261 4.581 4.320 0.000 0.000 0.282 309 A C 0.499 178.086 177.584 0.005 0.000 1.357 309 A CA -0.065 51.982 52.037 0.017 0.000 0.946 309 A CB -0.828 18.175 19.000 0.006 0.000 1.065 309 A HN 0.448 nan 8.150 nan 0.000 0.541 310 N N 0.632 119.336 118.700 0.006 0.000 2.500 310 N HA 0.191 4.932 4.740 0.000 0.000 0.236 310 N C 0.704 176.206 175.510 -0.013 0.000 1.022 310 N CA -0.259 52.782 53.050 -0.016 0.000 0.935 310 N CB 0.391 38.855 38.487 -0.038 0.000 1.147 310 N HN 0.332 nan 8.380 nan 0.000 0.512 311 R N 1.614 122.101 120.500 -0.021 0.000 2.307 311 R HA 0.074 4.414 4.340 0.000 0.000 0.199 311 R C 1.385 177.668 176.300 -0.027 0.000 1.000 311 R CA 0.684 56.768 56.100 -0.027 0.000 1.023 311 R CB 0.243 30.528 30.300 -0.025 0.000 0.908 311 R HN 0.529 nan 8.270 nan 0.000 0.473 312 G N -0.142 108.639 108.800 -0.032 0.000 2.985 312 G HA2 0.165 4.126 3.960 0.000 0.000 0.209 312 G HA3 0.165 4.126 3.960 0.000 0.000 0.209 312 G C 0.212 175.089 174.900 -0.038 0.000 1.165 312 G CA 0.118 45.199 45.100 -0.033 0.000 0.776 312 G HN 0.276 nan 8.290 nan 0.000 0.541 313 A N -0.525 122.271 122.820 -0.040 0.000 2.281 313 A HA 0.701 5.022 4.320 0.000 0.000 0.329 313 A C 1.409 178.951 177.584 -0.070 0.000 1.122 313 A CA -0.003 52.000 52.037 -0.057 0.000 0.850 313 A CB 1.146 20.124 19.000 -0.036 0.000 1.207 313 A HN 0.047 nan 8.150 nan 0.000 0.495 314 S N -1.132 114.468 115.700 -0.166 0.000 2.387 314 S HA 0.082 4.553 4.470 0.000 0.000 0.226 314 S C 0.557 175.092 174.600 -0.108 0.000 1.026 314 S CA 0.937 59.011 58.200 -0.209 0.000 0.972 314 S CB -0.079 62.805 63.200 -0.527 0.000 0.814 314 S HN 0.503 nan 8.310 nan 0.000 0.477 315 V N 0.998 120.877 119.914 -0.060 0.000 2.823 315 V HA 0.553 4.673 4.120 0.000 0.000 0.312 315 V C -0.327 175.903 176.094 0.227 0.000 1.072 315 V CA -1.000 61.402 62.300 0.170 0.000 0.937 315 V CB 2.056 34.055 31.823 0.293 0.000 1.013 315 V HN 0.218 nan 8.190 nan 0.000 0.430 316 R N 2.350 122.999 120.500 0.248 0.000 2.628 316 R HA 0.806 5.146 4.340 0.000 0.000 0.288 316 R C -2.177 174.285 176.300 0.270 0.000 0.980 316 R CA -0.437 55.795 56.100 0.221 0.000 0.891 316 R CB 2.223 32.588 30.300 0.108 0.000 1.188 316 R HN 0.490 nan 8.270 nan 0.000 0.450 317 V N 3.478 123.549 119.914 0.261 0.000 2.384 317 V HA 0.427 4.547 4.120 0.000 0.000 0.287 317 V C 0.769 176.897 176.094 0.055 0.000 1.020 317 V CA -0.674 61.741 62.300 0.192 0.000 0.850 317 V CB 1.421 33.417 31.823 0.288 0.000 0.987 317 V HN 0.980 nan 8.190 nan 0.000 0.436 318 G N 3.855 112.611 108.800 -0.072 0.000 2.368 318 G HA2 0.042 4.003 3.960 0.000 0.000 0.233 318 G HA3 0.042 4.003 3.960 0.000 0.000 0.233 318 G C 0.989 175.832 174.900 -0.095 0.000 1.267 318 G CA -0.236 44.804 45.100 -0.100 0.000 0.873 318 G HN 0.640 nan 8.290 nan 0.000 0.539 319 R N 1.002 121.473 120.500 -0.048 0.000 2.113 319 R HA -0.134 4.206 4.340 0.000 0.000 0.244 319 R C 2.267 178.518 176.300 -0.081 0.000 1.142 319 R CA 1.668 57.739 56.100 -0.048 0.000 0.953 319 R CB -0.657 29.632 30.300 -0.019 0.000 0.860 319 R HN 0.868 nan 8.270 nan 0.000 0.438 320 E N -0.215 119.940 120.200 -0.075 0.000 2.058 320 E HA -0.182 4.168 4.350 0.000 0.000 0.194 320 E C 1.755 178.279 176.600 -0.128 0.000 0.997 320 E CA 2.090 58.446 56.400 -0.073 0.000 0.801 320 E CB -0.005 29.675 29.700 -0.032 0.000 0.746 320 E HN 0.464 nan 8.360 nan 0.000 0.450 321 T N -1.312 113.117 114.554 -0.209 0.000 2.995 321 T HA -0.108 4.242 4.350 0.000 0.000 0.269 321 T C 1.723 176.190 174.700 -0.388 0.000 1.091 321 T CA 1.251 63.194 62.100 -0.262 0.000 1.128 321 T CB 0.044 68.718 68.868 -0.323 0.000 0.891 321 T HN 0.191 nan 8.240 nan 0.000 0.492 322 E N 0.641 120.597 120.200 -0.405 0.000 2.047 322 E HA -0.202 4.148 4.350 0.000 0.000 0.191 322 E C 2.329 178.740 176.600 -0.315 0.000 0.987 322 E CA 0.962 57.025 56.400 -0.561 0.000 0.799 322 E CB -0.278 29.257 29.700 -0.275 0.000 0.752 322 E HN 0.680 nan 8.360 nan 0.000 0.449 323 Q N 0.008 119.707 119.800 -0.168 0.000 2.291 323 Q HA -0.077 4.263 4.340 0.000 0.000 0.205 323 Q C 1.065 177.022 176.000 -0.072 0.000 0.970 323 Q CA 0.995 56.747 55.803 -0.085 0.000 0.876 323 Q CB 0.038 28.745 28.738 -0.053 0.000 0.935 323 Q HN 0.349 nan 8.270 nan 0.000 0.455 324 N N -1.432 117.208 118.700 -0.100 0.000 2.236 324 N HA 0.073 4.813 4.740 0.000 0.000 0.196 324 N C 0.581 176.058 175.510 -0.055 0.000 1.114 324 N CA 0.306 53.320 53.050 -0.061 0.000 0.859 324 N CB 0.732 39.191 38.487 -0.048 0.000 0.982 324 N HN 0.310 nan 8.380 nan 0.000 0.493 325 G N 2.307 111.050 108.800 -0.095 0.000 2.200 325 G HA2 -0.341 3.619 3.960 0.000 0.000 0.268 325 G HA3 -0.341 3.619 3.960 0.000 0.000 0.268 325 G C -0.063 174.849 174.900 0.020 0.000 0.986 325 G CA 1.260 46.354 45.100 -0.010 0.000 0.677 325 G HN 0.534 nan 8.290 nan 0.000 0.532 326 K N -2.319 118.052 120.400 -0.049 0.000 2.557 326 K HA 0.728 5.049 4.320 0.000 0.000 0.257 326 K C 0.242 176.819 176.600 -0.037 0.000 0.933 326 K CA -0.467 55.812 56.287 -0.012 0.000 0.820 326 K CB 1.744 34.245 32.500 0.002 0.000 1.330 326 K HN 1.192 nan 8.250 nan 0.000 0.432 327 G N 1.587 110.385 108.800 -0.002 0.000 2.570 327 G HA2 0.253 4.213 3.960 0.000 0.000 0.072 327 G HA3 0.253 4.213 3.960 0.000 0.000 0.072 327 G C -1.893 173.094 174.900 0.145 0.000 1.030 327 G CA 0.130 45.250 45.100 0.033 0.000 1.277 327 G HN 0.898 nan 8.290 nan 0.000 0.559 328 Y N -0.474 119.888 120.300 0.104 0.000 2.638 328 Y HA 0.811 5.362 4.550 0.000 0.000 0.335 328 Y C -1.018 175.030 175.900 0.247 0.000 1.155 328 Y CA -2.262 55.916 58.100 0.131 0.000 1.046 328 Y CB 0.916 39.409 38.460 0.055 0.000 1.303 328 Y HN 1.012 nan 8.280 nan 0.000 0.460 329 F N -0.593 119.546 119.950 0.314 0.000 2.598 329 F HA 0.758 5.285 4.527 0.000 0.000 0.327 329 F C -0.808 175.220 175.800 0.379 0.000 1.057 329 F CA -1.235 56.918 58.000 0.256 0.000 0.957 329 F CB 2.213 41.325 39.000 0.186 0.000 1.278 329 F HN 0.701 nan 8.300 nan 0.000 0.484 330 E N 1.740 122.147 120.200 0.345 0.000 2.129 330 E HA 0.118 4.468 4.350 0.000 0.000 0.268 330 E C -1.667 175.074 176.600 0.234 0.000 0.900 330 E CA -0.699 55.828 56.400 0.211 0.000 0.755 330 E CB 1.009 30.825 29.700 0.193 0.000 1.117 330 E HN 0.708 nan 8.360 nan 0.000 0.410 331 D N 4.261 124.773 120.400 0.188 0.000 2.339 331 D HA 0.079 4.719 4.640 0.000 0.000 0.241 331 D C 0.355 176.751 176.300 0.161 0.000 1.183 331 D CA -0.110 54.046 54.000 0.261 0.000 0.859 331 D CB 0.585 41.578 40.800 0.321 0.000 1.067 331 D HN 0.455 nan 8.370 nan 0.000 0.484 332 R N 3.015 123.571 120.500 0.093 0.000 2.320 332 R HA 0.162 4.502 4.340 0.000 0.000 0.211 332 R C 1.485 177.880 176.300 0.158 0.000 0.931 332 R CA -0.010 56.087 56.100 -0.006 0.000 1.071 332 R CB 0.550 30.741 30.300 -0.182 0.000 1.025 332 R HN 0.297 nan 8.270 nan 0.000 0.495 333 R N 0.757 121.394 120.500 0.229 0.000 2.127 333 R HA 0.042 4.383 4.340 0.000 0.000 0.217 333 R C -1.663 174.793 176.300 0.259 0.000 1.074 333 R CA 0.192 56.481 56.100 0.315 0.000 0.991 333 R CB -0.959 29.629 30.300 0.480 0.000 0.895 333 R HN 0.135 nan 8.270 nan 0.000 0.450 334 P HA 0.052 nan 4.420 nan 0.000 0.271 334 P C -0.883 176.365 177.300 -0.086 0.000 1.216 334 P CA 0.172 63.087 63.100 -0.308 0.000 0.771 334 P CB 1.154 32.476 31.700 -0.630 0.000 0.864 335 A N 2.502 125.293 122.820 -0.049 0.000 2.313 335 A HA 0.294 4.615 4.320 0.000 0.000 0.261 335 A C 1.584 179.123 177.584 -0.075 0.000 1.090 335 A CA 0.221 52.245 52.037 -0.021 0.000 0.807 335 A CB -0.276 18.737 19.000 0.022 0.000 1.055 335 A HN 0.585 nan 8.150 nan 0.000 0.492 336 S N 0.618 116.293 115.700 -0.041 0.000 2.440 336 S HA -0.191 4.279 4.470 0.000 0.000 0.238 336 S C 0.933 175.502 174.600 -0.052 0.000 1.010 336 S CA 1.404 59.585 58.200 -0.031 0.000 0.972 336 S CB -0.546 62.698 63.200 0.073 0.000 0.774 336 S HN 0.895 nan 8.310 nan 0.000 0.501 337 N N 1.205 119.888 118.700 -0.029 0.000 2.268 337 N HA 0.121 4.861 4.740 0.000 0.000 0.204 337 N C 0.461 175.907 175.510 -0.107 0.000 1.124 337 N CA -0.284 52.733 53.050 -0.055 0.000 0.838 337 N CB -0.422 38.098 38.487 0.054 0.000 0.994 337 N HN 0.481 nan 8.380 nan 0.000 0.489 338 M N 1.139 120.644 119.600 -0.158 0.000 2.250 338 M HA 0.018 4.499 4.480 0.000 0.000 0.337 338 M C -0.705 175.464 176.300 -0.218 0.000 1.161 338 M CA 0.483 55.680 55.300 -0.172 0.000 1.088 338 M CB 0.459 32.907 32.600 -0.252 0.000 1.639 338 M HN 0.003 nan 8.290 nan 0.000 0.447 339 D N 7.185 127.541 120.400 -0.074 0.000 2.316 339 D HA 0.279 4.919 4.640 0.000 0.000 0.245 339 D C -1.844 174.402 176.300 -0.090 0.000 1.171 339 D CA -1.896 52.121 54.000 0.029 0.000 0.856 339 D CB 1.249 42.208 40.800 0.265 0.000 1.090 339 D HN 0.398 nan 8.370 nan 0.000 0.476 340 P HA -0.181 nan 4.420 nan 0.000 0.218 340 P C 1.097 178.335 177.300 -0.102 0.000 1.149 340 P CA 0.870 63.778 63.100 -0.320 0.000 0.817 340 P CB 0.166 31.547 31.700 -0.532 0.000 0.785 341 Y N 0.449 120.813 120.300 0.107 0.000 2.081 341 Y HA -0.179 4.371 4.550 0.000 0.000 0.280 341 Y C 2.726 178.674 175.900 0.081 0.000 1.163 341 Y CA 0.736 58.922 58.100 0.143 0.000 1.135 341 Y CB -1.835 36.755 38.460 0.216 0.000 0.970 341 Y HN -0.234 nan 8.280 nan 0.000 0.498 342 V N -1.095 118.957 119.914 0.230 0.000 2.261 342 V HA -0.261 3.859 4.120 0.000 0.000 0.246 342 V C 2.328 178.444 176.094 0.037 0.000 1.047 342 V CA 1.755 64.123 62.300 0.114 0.000 1.015 342 V CB -0.943 30.941 31.823 0.101 0.000 0.642 342 V HN 0.236 nan 8.190 nan 0.000 0.446 343 V N -0.877 119.024 119.914 -0.021 0.000 2.427 343 V HA -0.240 3.880 4.120 0.000 0.000 0.248 343 V C 2.599 178.650 176.094 -0.072 0.000 1.051 343 V CA 2.510 64.764 62.300 -0.076 0.000 1.048 343 V CB -0.556 31.096 31.823 -0.285 0.000 0.666 343 V HN 0.620 nan 8.190 nan 0.000 0.456 344 T N -0.168 114.319 114.554 -0.110 0.000 2.777 344 T HA -0.140 4.210 4.350 0.000 0.000 0.266 344 T C 2.128 176.855 174.700 0.045 0.000 1.040 344 T CA 1.982 63.925 62.100 -0.262 0.000 1.141 344 T CB -0.153 68.413 68.868 -0.503 0.000 0.868 344 T HN 0.736 nan 8.240 nan 0.000 0.444 345 S N 0.502 116.264 115.700 0.104 0.000 2.388 345 S HA 0.014 4.484 4.470 0.000 0.000 0.223 345 S C 2.196 176.752 174.600 -0.073 0.000 1.034 345 S CA 0.959 59.094 58.200 -0.107 0.000 0.963 345 S CB -0.637 62.433 63.200 -0.215 0.000 0.827 345 S HN 0.490 nan 8.310 nan 0.000 0.481 346 M N 1.270 120.846 119.600 -0.040 0.000 2.144 346 M HA -0.061 4.419 4.480 0.000 0.000 0.260 346 M C 1.915 178.237 176.300 0.037 0.000 1.067 346 M CA 1.665 56.931 55.300 -0.056 0.000 1.095 346 M CB -0.442 32.049 32.600 -0.182 0.000 1.365 346 M HN 0.366 nan 8.290 nan 0.000 0.406 347 I N -0.208 120.402 120.570 0.067 0.000 2.179 347 I HA -0.261 3.909 4.170 0.000 0.000 0.242 347 I C 2.568 178.718 176.117 0.054 0.000 1.088 347 I CA 1.213 62.574 61.300 0.101 0.000 1.357 347 I CB -0.618 37.356 38.000 -0.044 0.000 1.051 347 I HN 0.383 nan 8.210 nan 0.000 0.409 348 A N 0.028 122.922 122.820 0.124 0.000 1.908 348 A HA -0.268 4.052 4.320 0.000 0.000 0.218 348 A C 2.329 180.009 177.584 0.160 0.000 1.181 348 A CA 1.849 54.029 52.037 0.237 0.000 0.627 348 A CB -0.619 18.538 19.000 0.262 0.000 0.818 348 A HN 0.460 nan 8.150 nan 0.000 0.445 349 E N -0.910 119.337 120.200 0.077 0.000 2.051 349 E HA -0.147 4.203 4.350 0.000 0.000 0.192 349 E C 1.794 178.482 176.600 0.147 0.000 0.991 349 E CA 1.614 58.062 56.400 0.081 0.000 0.799 349 E CB -0.135 29.579 29.700 0.024 0.000 0.748 349 E HN 0.526 nan 8.360 nan 0.000 0.449 350 T N -0.362 114.271 114.554 0.131 0.000 3.051 350 T HA -0.056 4.295 4.350 0.000 0.000 0.269 350 T C 1.520 176.351 174.700 0.218 0.000 1.127 350 T CA 1.250 63.408 62.100 0.096 0.000 1.107 350 T CB -0.029 68.828 68.868 -0.019 0.000 0.898 350 T HN 0.098 nan 8.240 nan 0.000 0.517 351 T N 0.112 114.808 114.554 0.237 0.000 3.000 351 T HA 0.378 4.728 4.350 0.000 0.000 0.248 351 T C 1.520 176.372 174.700 0.253 0.000 1.034 351 T CA 0.033 62.299 62.100 0.278 0.000 1.060 351 T CB 0.239 69.339 68.868 0.388 0.000 0.983 351 T HN 0.238 nan 8.240 nan 0.000 0.482 352 I N -0.415 120.294 120.570 0.232 0.000 3.523 352 I HA 0.090 4.260 4.170 0.000 0.000 0.244 352 I C 2.186 178.395 176.117 0.153 0.000 1.110 352 I CA 0.251 61.658 61.300 0.177 0.000 1.517 352 I CB -0.196 37.907 38.000 0.171 0.000 1.505 352 I HN -0.082 nan 8.210 nan 0.000 0.460 353 V N 0.397 120.405 119.914 0.157 0.000 2.233 353 V HA -0.256 3.864 4.120 0.000 0.000 0.247 353 V C 0.914 177.116 176.094 0.180 0.000 1.050 353 V CA 1.403 63.788 62.300 0.142 0.000 1.010 353 V CB -0.571 31.327 31.823 0.125 0.000 0.637 353 V HN 0.504 nan 8.190 nan 0.000 0.444 354 W N 1.466 122.782 121.300 0.026 0.000 2.158 354 W HA 0.400 5.060 4.660 0.000 0.000 0.339 354 W C 0.383 176.906 176.519 0.007 0.000 1.294 354 W CA 0.157 57.512 57.345 0.016 0.000 1.231 354 W CB 0.347 29.817 29.460 0.018 0.000 1.143 354 W HN -0.017 nan 8.180 nan 0.000 0.571 355 K N 0.000 119.990 120.400 -0.683 0.000 2.780 355 K HA 0.000 4.320 4.320 0.000 0.000 0.191 355 K CA 0.000 55.857 56.287 -0.716 0.000 0.838 355 K CB 0.000 32.300 32.500 -0.333 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543