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 1uin_1_A DATA FIRST_RESID 2 DATA SEQUENCE RPPLIERYRN LLPVSEKTPV ISLLEGSTPL IPLKGPEEAR KKGIRLYAKY DATA SEQUENCE EGLNPTGSFK DRGMTLAVSK AVEGGAQAVA CASTGNTAAS AAAYAARAGI DATA SEQUENCE LAIVVLPAGY VALGKVAQSL VHGARIVQVE GNFDDALRLT QKLTEAFPVA DATA SEQUENCE LVNSVNPHRL EGQKTLAFEV VDELGDAPHY HALPVGNAGN ITAHWMGYKA DATA SEQUENCE YHALGKAKRL PRMLGFQAAG AAPLVLGRPV ERPETLATAI RIGNPASWQG DATA SEQUENCE AVRAKEESGG VIEAVTDEEI LFAYRYLARE EGIFCEPASA AAMAGVFKLL DATA SEQUENCE REGRLEPEST VVLTLTGHGL KDPATAERVA ELPPPVPARL EAVAAAAGLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.308 176.300 0.013 0.000 0.893 2 R CA 0.000 56.112 56.100 0.020 0.000 0.921 2 R CB 0.000 30.315 30.300 0.025 0.000 0.687 3 P HA 0.469 nan 4.420 nan 0.000 0.278 3 P C -2.598 174.706 177.300 0.007 0.000 1.266 3 P CA -1.832 61.264 63.100 -0.007 0.000 0.807 3 P CB 0.150 31.829 31.700 -0.035 0.000 1.094 4 P HA 0.053 nan 4.420 nan 0.000 0.271 4 P C 1.051 178.371 177.300 0.034 0.000 1.220 4 P CA -0.248 62.871 63.100 0.032 0.000 0.768 4 P CB 0.280 31.997 31.700 0.029 0.000 0.848 5 L N 5.030 126.293 121.223 0.066 0.000 2.013 5 L HA -0.201 4.139 4.340 0.001 0.000 0.212 5 L C 1.859 178.800 176.870 0.117 0.000 1.073 5 L CA 1.877 56.781 54.840 0.107 0.000 0.753 5 L CB -0.982 41.148 42.059 0.118 0.000 0.890 5 L HN 0.404 nan 8.230 nan 0.000 0.432 6 I N -0.687 119.930 120.570 0.079 0.000 2.335 6 I HA -0.249 3.921 4.170 0.001 0.000 0.251 6 I C 2.263 178.414 176.117 0.056 0.000 1.129 6 I CA 1.045 62.389 61.300 0.072 0.000 1.402 6 I CB -0.364 37.658 38.000 0.036 0.000 1.069 6 I HN 0.359 nan 8.210 nan 0.000 0.424 7 E N 0.335 120.548 120.200 0.022 0.000 2.112 7 E HA -0.161 4.190 4.350 0.001 0.000 0.190 7 E C 2.138 178.703 176.600 -0.059 0.000 0.979 7 E CA 0.541 56.936 56.400 -0.008 0.000 0.814 7 E CB -0.267 29.424 29.700 -0.014 0.000 0.762 7 E HN 0.439 nan 8.360 nan 0.000 0.460 8 R N -0.010 120.418 120.500 -0.120 0.000 2.096 8 R HA -0.135 4.206 4.340 0.001 0.000 0.235 8 R C 0.594 176.585 176.300 -0.515 0.000 1.127 8 R CA 1.241 57.129 56.100 -0.354 0.000 0.968 8 R CB 0.069 30.074 30.300 -0.492 0.000 0.861 8 R HN 0.177 nan 8.270 nan 0.000 0.440 9 Y N -0.681 119.661 120.300 0.070 0.000 2.698 9 Y HA 0.270 4.820 4.550 0.001 0.000 0.261 9 Y C 1.312 177.253 175.900 0.069 0.000 1.104 9 Y CA -0.653 57.500 58.100 0.089 0.000 1.145 9 Y CB 0.382 38.967 38.460 0.208 0.000 1.191 9 Y HN -0.009 nan 8.280 nan 0.000 0.564 10 R N 1.145 121.715 120.500 0.118 0.000 2.112 10 R HA -0.226 4.115 4.340 0.001 0.000 0.242 10 R C 1.207 177.555 176.300 0.080 0.000 1.137 10 R CA 2.425 58.574 56.100 0.081 0.000 0.944 10 R CB -0.044 30.276 30.300 0.033 0.000 0.857 10 R HN 0.327 nan 8.270 nan 0.000 0.435 11 N N 0.409 119.148 118.700 0.066 0.000 2.453 11 N HA -0.112 4.629 4.740 0.001 0.000 0.183 11 N C 1.245 176.795 175.510 0.065 0.000 1.041 11 N CA 0.975 54.054 53.050 0.048 0.000 0.900 11 N CB 0.051 38.552 38.487 0.022 0.000 0.961 11 N HN 0.395 nan 8.380 nan 0.000 0.443 12 L N -0.200 121.092 121.223 0.115 0.000 2.693 12 L HA 0.310 4.650 4.340 0.001 0.000 0.235 12 L C 0.203 177.174 176.870 0.168 0.000 1.127 12 L CA 0.061 54.981 54.840 0.134 0.000 0.914 12 L CB 0.227 42.366 42.059 0.133 0.000 1.193 12 L HN -0.071 nan 8.230 nan 0.000 0.502 13 L N 1.004 122.312 121.223 0.142 0.000 2.333 13 L HA 0.408 4.748 4.340 0.001 0.000 0.269 13 L C -1.834 175.081 176.870 0.075 0.000 1.010 13 L CA -1.713 53.195 54.840 0.114 0.000 0.818 13 L CB 1.846 43.975 42.059 0.116 0.000 1.306 13 L HN -0.212 nan 8.230 nan 0.000 0.430 14 P HA 0.021 nan 4.420 nan 0.000 0.237 14 P C -0.628 176.682 177.300 0.017 0.000 1.701 14 P CA 0.234 63.370 63.100 0.060 0.000 0.955 14 P CB -0.421 31.348 31.700 0.114 0.000 1.937 15 V N -1.645 118.278 119.914 0.016 0.000 3.074 15 V HA 0.883 5.003 4.120 0.001 0.000 0.314 15 V C -0.077 176.020 176.094 0.005 0.000 1.117 15 V CA -0.948 61.349 62.300 -0.004 0.000 1.014 15 V CB 1.960 33.780 31.823 -0.005 0.000 1.057 15 V HN 0.303 nan 8.190 nan 0.000 0.438 16 S N 0.488 116.187 115.700 -0.002 0.000 2.810 16 S HA 0.781 5.251 4.470 0.001 0.000 0.315 16 S C 0.874 175.474 174.600 -0.000 0.000 1.138 16 S CA 0.145 58.347 58.200 0.002 0.000 0.889 16 S CB 1.268 64.470 63.200 0.002 0.000 1.236 16 S HN 1.649 nan 8.310 nan 0.000 0.548 17 E N 0.025 120.225 120.200 0.001 0.000 2.338 17 E HA 0.012 4.362 4.350 0.001 0.000 0.197 17 E C 1.456 178.055 176.600 -0.001 0.000 1.007 17 E CA 1.162 57.562 56.400 0.000 0.000 0.849 17 E CB -0.752 28.948 29.700 0.001 0.000 0.774 17 E HN 0.671 nan 8.360 nan 0.000 0.506 18 K N 0.086 120.485 120.400 -0.002 0.000 2.426 18 K HA 0.060 4.381 4.320 0.001 0.000 0.193 18 K C 0.341 176.937 176.600 -0.007 0.000 1.028 18 K CA 0.233 56.518 56.287 -0.003 0.000 1.047 18 K CB 0.416 32.915 32.500 -0.002 0.000 0.821 18 K HN 0.169 nan 8.250 nan 0.000 0.513 19 T N 4.774 119.322 114.554 -0.011 0.000 2.799 19 T HA 0.085 4.436 4.350 0.001 0.000 0.296 19 T C -2.322 172.370 174.700 -0.013 0.000 0.947 19 T CA -1.062 61.026 62.100 -0.020 0.000 1.141 19 T CB 0.809 69.659 68.868 -0.030 0.000 0.891 19 T HN 0.089 nan 8.240 nan 0.000 0.533 20 P HA 0.179 nan 4.420 nan 0.000 0.276 20 P C -0.539 176.761 177.300 0.000 0.000 1.264 20 P CA -0.375 62.724 63.100 -0.003 0.000 0.769 20 P CB 0.530 32.230 31.700 -0.000 0.000 0.840 21 V N 6.017 125.936 119.914 0.007 0.000 2.381 21 V HA 0.038 4.158 4.120 0.001 0.000 0.257 21 V C 0.898 177.013 176.094 0.035 0.000 1.057 21 V CA -0.007 62.303 62.300 0.016 0.000 1.013 21 V CB -0.378 31.455 31.823 0.017 0.000 1.069 21 V HN 0.404 nan 8.190 nan 0.000 0.484 22 I N 4.621 125.222 120.570 0.052 0.000 2.276 22 I HA 0.328 4.498 4.170 0.001 0.000 0.290 22 I C 0.467 176.691 176.117 0.180 0.000 1.109 22 I CA 0.708 62.068 61.300 0.099 0.000 1.229 22 I CB 0.472 38.542 38.000 0.116 0.000 1.452 22 I HN 0.578 nan 8.210 nan 0.000 0.497 23 S N 6.009 121.792 115.700 0.138 0.000 2.542 23 S HA 0.709 5.179 4.470 0.001 0.000 0.293 23 S C 0.062 174.717 174.600 0.090 0.000 1.089 23 S CA -0.504 57.803 58.200 0.178 0.000 0.961 23 S CB 1.733 64.997 63.200 0.106 0.000 1.062 23 S HN 0.541 nan 8.310 nan 0.000 0.483 24 L N 4.014 125.295 121.223 0.096 0.000 3.168 24 L HA 0.469 4.809 4.340 0.001 0.000 0.277 24 L C -0.162 176.723 176.870 0.025 0.000 1.245 24 L CA -0.068 54.754 54.840 -0.030 0.000 1.035 24 L CB -0.056 41.875 42.059 -0.212 0.000 1.399 24 L HN 0.791 nan 8.230 nan 0.000 0.580 25 L N 0.681 121.941 121.223 0.062 0.000 3.717 25 L HA -0.211 4.130 4.340 0.001 0.000 0.411 25 L C 0.763 177.675 176.870 0.069 0.000 1.233 25 L CA 0.097 54.970 54.840 0.054 0.000 0.917 25 L CB -1.552 40.524 42.059 0.029 0.000 1.902 25 L HN 0.503 nan 8.230 nan 0.000 0.894 26 E N 1.447 121.714 120.200 0.111 0.000 2.410 26 E HA 0.508 4.858 4.350 0.001 0.000 0.255 26 E C 0.960 177.619 176.600 0.098 0.000 1.194 26 E CA 0.543 57.014 56.400 0.119 0.000 0.955 26 E CB 0.728 30.538 29.700 0.183 0.000 0.988 26 E HN 0.408 nan 8.360 nan 0.000 0.461 27 G N 0.296 109.153 108.800 0.095 0.000 2.681 27 G HA2 -0.231 3.729 3.960 0.001 0.000 0.220 27 G HA3 -0.231 3.729 3.960 0.001 0.000 0.220 27 G C -0.013 174.943 174.900 0.094 0.000 1.353 27 G CA 0.345 45.505 45.100 0.099 0.000 0.872 27 G HN 1.314 nan 8.290 nan 0.000 0.557 28 S N -0.897 114.868 115.700 0.108 0.000 3.614 28 S HA -0.178 4.292 4.470 0.001 0.000 0.360 28 S C 0.929 175.582 174.600 0.089 0.000 1.023 28 S CA 2.598 60.856 58.200 0.097 0.000 1.114 28 S CB -2.051 61.191 63.200 0.071 0.000 0.907 28 S HN 2.375 nan 8.310 nan 0.000 0.470 29 T N 0.351 114.964 114.554 0.099 0.000 2.882 29 T HA 0.545 4.895 4.350 0.001 0.000 0.287 29 T C -2.056 172.721 174.700 0.128 0.000 1.014 29 T CA -1.755 60.409 62.100 0.106 0.000 1.049 29 T CB 0.930 69.870 68.868 0.119 0.000 1.001 29 T HN 0.113 nan 8.240 nan 0.000 0.525 30 P HA 0.218 nan 4.420 nan 0.000 0.271 30 P C -0.934 176.476 177.300 0.184 0.000 1.218 30 P CA -0.608 62.589 63.100 0.163 0.000 0.780 30 P CB 0.590 32.399 31.700 0.182 0.000 0.901 31 L N 4.673 125.993 121.223 0.162 0.000 2.335 31 L HA 0.372 4.712 4.340 0.001 0.000 0.268 31 L C -0.204 176.788 176.870 0.203 0.000 1.037 31 L CA -0.582 54.364 54.840 0.177 0.000 0.895 31 L CB -0.426 41.718 42.059 0.142 0.000 1.266 31 L HN 0.223 nan 8.230 nan 0.000 0.439 32 I N 7.053 127.719 120.570 0.161 0.000 2.436 32 I HA 0.217 4.387 4.170 0.001 0.000 0.289 32 I C -1.790 174.368 176.117 0.068 0.000 1.083 32 I CA -1.552 59.809 61.300 0.102 0.000 1.372 32 I CB 0.666 38.681 38.000 0.024 0.000 1.408 32 I HN 0.441 nan 8.210 nan 0.000 0.516 33 P HA 0.176 nan 4.420 nan 0.000 0.276 33 P C -0.654 176.523 177.300 -0.205 0.000 1.243 33 P CA -0.115 62.844 63.100 -0.235 0.000 0.768 33 P CB 0.833 32.432 31.700 -0.168 0.000 0.856 34 L N 3.915 124.983 121.223 -0.258 0.000 2.371 34 L HA 0.214 4.554 4.340 0.001 0.000 0.272 34 L C 1.900 178.696 176.870 -0.124 0.000 1.124 34 L CA -0.484 54.266 54.840 -0.150 0.000 0.816 34 L CB 0.533 42.528 42.059 -0.107 0.000 1.129 34 L HN 0.347 nan 8.230 nan 0.000 0.448 35 K N 1.497 121.854 120.400 -0.071 0.000 2.026 35 K HA -0.035 4.286 4.320 0.001 0.000 0.208 35 K C 1.011 177.606 176.600 -0.008 0.000 1.048 35 K CA 1.347 57.609 56.287 -0.041 0.000 0.929 35 K CB -0.013 32.469 32.500 -0.031 0.000 0.713 35 K HN 0.869 nan 8.250 nan 0.000 0.439 36 G N -0.026 108.805 108.800 0.053 0.000 3.291 36 G HA2 0.292 4.253 3.960 0.001 0.000 0.173 36 G HA3 0.292 4.253 3.960 0.001 0.000 0.173 36 G C -2.726 172.195 174.900 0.034 0.000 1.099 36 G CA -0.748 44.398 45.100 0.077 0.000 0.794 36 G HN -0.096 nan 8.290 nan 0.000 0.651 37 P HA 0.323 nan 4.420 nan 0.000 0.279 37 P C 0.828 178.163 177.300 0.059 0.000 1.282 37 P CA 0.723 63.870 63.100 0.077 0.000 0.788 37 P CB 0.688 32.386 31.700 -0.004 0.000 1.139 38 E N 0.178 120.431 120.200 0.089 0.000 2.118 38 E HA -0.242 4.108 4.350 0.001 0.000 0.195 38 E C 1.739 178.357 176.600 0.031 0.000 0.992 38 E CA 1.913 58.345 56.400 0.054 0.000 0.804 38 E CB -1.414 28.321 29.700 0.058 0.000 0.741 38 E HN 0.610 nan 8.360 nan 0.000 0.458 39 E N 0.202 120.427 120.200 0.041 0.000 2.097 39 E HA -0.069 4.281 4.350 0.001 0.000 0.196 39 E C 2.249 178.844 176.600 -0.008 0.000 1.000 39 E CA 1.556 57.968 56.400 0.021 0.000 0.804 39 E CB -0.320 29.409 29.700 0.048 0.000 0.740 39 E HN 0.595 nan 8.360 nan 0.000 0.454 40 A N 0.624 123.429 122.820 -0.026 0.000 1.898 40 A HA -0.007 4.313 4.320 0.001 0.000 0.214 40 A C 2.438 180.005 177.584 -0.029 0.000 1.183 40 A CA 1.896 53.905 52.037 -0.048 0.000 0.622 40 A CB -0.883 18.066 19.000 -0.085 0.000 0.824 40 A HN 0.246 nan 8.150 nan 0.000 0.444 41 R N -0.613 119.877 120.500 -0.017 0.000 2.096 41 R HA -0.096 4.245 4.340 0.001 0.000 0.235 41 R C 2.438 178.735 176.300 -0.005 0.000 1.127 41 R CA 2.653 58.747 56.100 -0.010 0.000 0.968 41 R CB -1.903 28.396 30.300 -0.001 0.000 0.861 41 R HN 0.760 nan 8.270 nan 0.000 0.440 42 K N 1.304 121.702 120.400 -0.003 0.000 2.360 42 K HA -0.082 4.239 4.320 0.001 0.000 0.201 42 K C 1.930 178.526 176.600 -0.006 0.000 1.046 42 K CA 1.840 58.126 56.287 -0.002 0.000 0.940 42 K CB -0.349 32.150 32.500 -0.001 0.000 0.748 42 K HN 0.659 nan 8.250 nan 0.000 0.465 43 K N -1.706 118.688 120.400 -0.010 0.000 2.469 43 K HA 0.255 4.576 4.320 0.001 0.000 0.204 43 K C 0.695 177.289 176.600 -0.010 0.000 1.047 43 K CA 0.213 56.493 56.287 -0.012 0.000 1.072 43 K CB 0.730 33.219 32.500 -0.018 0.000 0.863 43 K HN 0.423 nan 8.250 nan 0.000 0.530 44 G N 2.184 110.980 108.800 -0.006 0.000 2.203 44 G HA2 -0.274 3.687 3.960 0.001 0.000 0.263 44 G HA3 -0.274 3.687 3.960 0.001 0.000 0.263 44 G C 0.065 174.966 174.900 0.001 0.000 1.012 44 G CA 0.073 45.172 45.100 -0.000 0.000 0.749 44 G HN 0.309 nan 8.290 nan 0.000 0.512 45 I N 0.846 121.411 120.570 -0.009 0.000 2.325 45 I HA 0.549 4.720 4.170 0.001 0.000 0.291 45 I C 1.019 177.133 176.117 -0.007 0.000 1.019 45 I CA -0.269 61.028 61.300 -0.004 0.000 1.302 45 I CB 0.871 38.853 38.000 -0.029 0.000 1.401 45 I HN 0.356 nan 8.210 nan 0.000 0.485 46 R N 7.586 128.106 120.500 0.034 0.000 2.312 46 R HA 0.794 5.134 4.340 0.001 0.000 0.311 46 R C -1.078 175.215 176.300 -0.012 0.000 1.004 46 R CA -0.473 55.619 56.100 -0.013 0.000 0.902 46 R CB 0.722 31.058 30.300 0.060 0.000 1.073 46 R HN 0.649 nan 8.270 nan 0.000 0.457 47 L N 2.147 123.266 121.223 -0.173 0.000 2.334 47 L HA 0.692 5.033 4.340 0.001 0.000 0.276 47 L C -1.108 175.582 176.870 -0.300 0.000 1.014 47 L CA -1.250 53.520 54.840 -0.117 0.000 0.815 47 L CB 1.860 43.846 42.059 -0.121 0.000 1.268 47 L HN 0.718 nan 8.230 nan 0.000 0.428 48 Y N 0.764 121.056 120.300 -0.015 0.000 2.406 48 Y HA 0.600 5.151 4.550 0.001 0.000 0.340 48 Y C 0.064 175.951 175.900 -0.021 0.000 0.975 48 Y CA -0.810 57.286 58.100 -0.006 0.000 1.056 48 Y CB 2.233 40.701 38.460 0.013 0.000 1.210 48 Y HN 0.582 nan 8.280 nan 0.000 0.448 49 A N 3.185 126.069 122.820 0.108 0.000 2.256 49 A HA 0.561 4.881 4.320 0.001 0.000 0.317 49 A C -0.572 177.081 177.584 0.115 0.000 1.318 49 A CA -0.922 51.151 52.037 0.060 0.000 0.894 49 A CB 0.373 19.350 19.000 -0.040 0.000 1.165 49 A HN 0.555 nan 8.150 nan 0.000 0.525 50 K N 2.404 122.891 120.400 0.145 0.000 2.315 50 K HA 0.107 4.428 4.320 0.001 0.000 0.291 50 K C -0.850 175.903 176.600 0.255 0.000 1.074 50 K CA -0.065 56.336 56.287 0.189 0.000 0.936 50 K CB -0.265 32.349 32.500 0.190 0.000 1.049 50 K HN 0.516 nan 8.250 nan 0.000 0.471 51 Y N 4.805 125.168 120.300 0.104 0.000 2.568 51 Y HA 0.083 4.633 4.550 0.001 0.000 0.338 51 Y C 0.375 176.349 175.900 0.123 0.000 1.245 51 Y CA -0.380 57.779 58.100 0.100 0.000 1.667 51 Y CB 0.059 38.571 38.460 0.087 0.000 1.568 51 Y HN 0.687 nan 8.280 nan 0.000 0.471 52 E N 1.839 122.224 120.200 0.307 0.000 2.418 52 E HA -0.051 4.299 4.350 0.001 0.000 0.197 52 E C 1.995 178.673 176.600 0.130 0.000 1.026 52 E CA 0.634 57.164 56.400 0.216 0.000 0.862 52 E CB 0.025 29.910 29.700 0.308 0.000 0.799 52 E HN 0.851 nan 8.360 nan 0.000 0.518 53 G N 0.540 109.374 108.800 0.056 0.000 2.679 53 G HA2 -0.113 3.847 3.960 0.001 0.000 0.212 53 G HA3 -0.113 3.847 3.960 0.001 0.000 0.212 53 G C 1.236 176.067 174.900 -0.115 0.000 1.137 53 G CA -0.049 45.050 45.100 -0.002 0.000 0.787 53 G HN 0.197 nan 8.290 nan 0.000 0.534 54 L N 0.666 121.743 121.223 -0.244 0.000 2.728 54 L HA 0.239 4.580 4.340 0.001 0.000 0.235 54 L C 0.451 177.288 176.870 -0.056 0.000 1.197 54 L CA -0.441 54.289 54.840 -0.183 0.000 0.992 54 L CB -0.318 41.598 42.059 -0.239 0.000 1.263 54 L HN 0.053 nan 8.230 nan 0.000 0.484 55 N N 0.691 119.386 118.700 -0.009 0.000 2.463 55 N HA 0.170 4.911 4.740 0.001 0.000 0.270 55 N C -1.547 173.971 175.510 0.014 0.000 1.205 55 N CA -1.303 51.766 53.050 0.032 0.000 0.974 55 N CB 1.415 39.944 38.487 0.069 0.000 1.197 55 N HN -0.233 nan 8.380 nan 0.000 0.504 56 P HA -0.190 nan 4.420 nan 0.000 0.219 56 P C 1.006 178.301 177.300 -0.009 0.000 1.158 56 P CA 2.279 65.374 63.100 -0.009 0.000 0.895 56 P CB 0.054 31.731 31.700 -0.038 0.000 0.792 57 T N -6.445 108.115 114.554 0.011 0.000 3.086 57 T HA 0.412 4.763 4.350 0.001 0.000 0.250 57 T C 1.313 176.022 174.700 0.015 0.000 1.074 57 T CA 0.341 62.454 62.100 0.021 0.000 0.988 57 T CB -0.387 68.495 68.868 0.023 0.000 0.988 57 T HN 0.280 nan 8.240 nan 0.000 0.530 58 G N 0.312 109.116 108.800 0.007 0.000 2.141 58 G HA2 -0.137 3.823 3.960 0.001 0.000 0.231 58 G HA3 -0.137 3.823 3.960 0.001 0.000 0.231 58 G C 0.010 174.940 174.900 0.049 0.000 0.984 58 G CA 0.135 45.246 45.100 0.018 0.000 0.660 58 G HN 1.151 nan 8.290 nan 0.000 0.525 59 S N -1.251 114.466 115.700 0.028 0.000 2.556 59 S HA 0.640 5.111 4.470 0.001 0.000 0.271 59 S C 0.903 175.496 174.600 -0.012 0.000 1.135 59 S CA 0.163 58.369 58.200 0.010 0.000 0.858 59 S CB 0.692 63.835 63.200 -0.095 0.000 1.114 59 S HN 1.349 nan 8.310 nan 0.000 0.468 60 F N 2.730 122.722 119.950 0.069 0.000 2.408 60 F HA 0.258 4.786 4.527 0.001 0.000 0.300 60 F C 1.603 177.427 175.800 0.040 0.000 1.090 60 F CA 0.793 58.831 58.000 0.062 0.000 1.427 60 F CB -0.465 38.585 39.000 0.084 0.000 1.070 60 F HN 0.561 nan 8.300 nan 0.000 0.549 61 K N 0.665 120.527 120.400 -0.897 0.000 2.281 61 K HA -0.180 4.141 4.320 0.001 0.000 0.203 61 K C 1.296 177.757 176.600 -0.232 0.000 1.046 61 K CA 1.442 57.363 56.287 -0.610 0.000 0.938 61 K CB -0.454 31.723 32.500 -0.538 0.000 0.737 61 K HN 0.312 nan 8.250 nan 0.000 0.458 62 D N 0.624 120.960 120.400 -0.107 0.000 2.182 62 D HA -0.143 4.497 4.640 0.001 0.000 0.201 62 D C 1.788 178.005 176.300 -0.138 0.000 0.986 62 D CA 1.016 55.009 54.000 -0.012 0.000 0.847 62 D CB -0.027 40.885 40.800 0.187 0.000 0.942 62 D HN 0.201 nan 8.370 nan 0.000 0.467 63 R N 0.039 120.513 120.500 -0.044 0.000 2.081 63 R HA -0.050 4.291 4.340 0.001 0.000 0.235 63 R C 2.373 178.619 176.300 -0.091 0.000 1.131 63 R CA 1.378 57.459 56.100 -0.030 0.000 0.960 63 R CB -0.465 29.862 30.300 0.045 0.000 0.856 63 R HN 0.192 nan 8.270 nan 0.000 0.436 64 G N 0.258 109.006 108.800 -0.086 0.000 2.408 64 G HA2 -0.220 3.741 3.960 0.001 0.000 0.215 64 G HA3 -0.220 3.741 3.960 0.001 0.000 0.215 64 G C 1.301 176.098 174.900 -0.172 0.000 1.156 64 G CA 0.157 45.206 45.100 -0.085 0.000 0.793 64 G HN 0.094 nan 8.290 nan 0.000 0.535 65 M N 0.926 120.348 119.600 -0.297 0.000 2.175 65 M HA 0.034 4.514 4.480 0.001 0.000 0.264 65 M C 2.584 178.482 176.300 -0.669 0.000 1.063 65 M CA 1.658 56.695 55.300 -0.439 0.000 1.119 65 M CB -0.766 31.550 32.600 -0.473 0.000 1.377 65 M HN 0.228 nan 8.290 nan 0.000 0.415 66 T N -0.454 113.587 114.554 -0.854 0.000 2.684 66 T HA -0.159 4.192 4.350 0.001 0.000 0.267 66 T C 1.687 176.238 174.700 -0.247 0.000 1.036 66 T CA 1.752 63.494 62.100 -0.596 0.000 1.148 66 T CB -0.274 68.428 68.868 -0.277 0.000 0.863 66 T HN 0.323 nan 8.240 nan 0.000 0.436 67 L N 1.089 122.202 121.223 -0.184 0.000 2.044 67 L HA 0.281 4.621 4.340 0.001 0.000 0.205 67 L C 2.786 179.576 176.870 -0.133 0.000 1.075 67 L CA 2.044 56.812 54.840 -0.119 0.000 0.747 67 L CB -1.288 40.734 42.059 -0.061 0.000 0.903 67 L HN 0.318 nan 8.230 nan 0.000 0.435 68 A N -1.170 121.601 122.820 -0.082 0.000 1.883 68 A HA -0.184 4.136 4.320 0.001 0.000 0.217 68 A C 2.259 179.818 177.584 -0.042 0.000 1.186 68 A CA 2.245 54.277 52.037 -0.009 0.000 0.624 68 A CB -1.139 17.870 19.000 0.014 0.000 0.822 68 A HN 0.295 nan 8.150 nan 0.000 0.444 69 V N -0.323 119.549 119.914 -0.071 0.000 2.548 69 V HA -0.168 3.953 4.120 0.001 0.000 0.249 69 V C 2.743 178.820 176.094 -0.028 0.000 1.055 69 V CA 2.100 64.385 62.300 -0.025 0.000 1.065 69 V CB -0.589 31.245 31.823 0.019 0.000 0.681 69 V HN 0.555 nan 8.190 nan 0.000 0.462 70 S N -0.344 115.321 115.700 -0.059 0.000 2.356 70 S HA -0.160 4.311 4.470 0.001 0.000 0.223 70 S C 2.077 176.625 174.600 -0.087 0.000 1.032 70 S CA 1.147 59.314 58.200 -0.055 0.000 1.005 70 S CB -0.214 62.949 63.200 -0.061 0.000 0.867 70 S HN 0.460 nan 8.310 nan 0.000 0.449 71 K N 1.813 122.113 120.400 -0.168 0.000 2.057 71 K HA 0.139 4.459 4.320 0.001 0.000 0.206 71 K C 2.333 178.881 176.600 -0.087 0.000 1.050 71 K CA 1.136 57.288 56.287 -0.225 0.000 0.935 71 K CB -0.877 31.237 32.500 -0.644 0.000 0.715 71 K HN 0.344 nan 8.250 nan 0.000 0.439 72 A N 1.267 124.064 122.820 -0.039 0.000 1.908 72 A HA -0.149 4.172 4.320 0.001 0.000 0.218 72 A C 2.542 180.130 177.584 0.008 0.000 1.181 72 A CA 1.850 53.895 52.037 0.013 0.000 0.627 72 A CB -0.767 18.248 19.000 0.025 0.000 0.818 72 A HN 0.066 nan 8.150 nan 0.000 0.445 73 V N 0.025 119.937 119.914 -0.003 0.000 2.358 73 V HA -0.257 3.863 4.120 0.001 0.000 0.246 73 V C 2.514 178.607 176.094 -0.001 0.000 1.047 73 V CA 2.251 64.553 62.300 0.003 0.000 1.035 73 V CB -0.704 31.121 31.823 0.004 0.000 0.658 73 V HN 0.829 nan 8.190 nan 0.000 0.452 74 E N 0.493 120.684 120.200 -0.015 0.000 2.209 74 E HA -0.193 4.158 4.350 0.001 0.000 0.196 74 E C 1.958 178.557 176.600 -0.002 0.000 0.993 74 E CA 1.331 57.723 56.400 -0.014 0.000 0.819 74 E CB -0.332 29.348 29.700 -0.034 0.000 0.745 74 E HN 0.592 nan 8.360 nan 0.000 0.477 75 G N -0.797 108.006 108.800 0.005 0.000 3.042 75 G HA2 0.200 4.160 3.960 0.001 0.000 0.212 75 G HA3 0.200 4.160 3.960 0.001 0.000 0.212 75 G C 0.974 175.886 174.900 0.020 0.000 1.166 75 G CA 0.137 45.248 45.100 0.018 0.000 0.767 75 G HN 0.489 nan 8.290 nan 0.000 0.546 76 G N -1.033 107.777 108.800 0.017 0.000 2.141 76 G HA2 0.098 4.059 3.960 0.001 0.000 0.242 76 G HA3 0.098 4.059 3.960 0.001 0.000 0.242 76 G C 0.551 175.468 174.900 0.027 0.000 0.982 76 G CA 0.178 45.290 45.100 0.020 0.000 0.662 76 G HN 1.351 nan 8.290 nan 0.000 0.527 77 A N -0.265 122.573 122.820 0.029 0.000 2.477 77 A HA 0.581 4.901 4.320 0.001 0.000 0.246 77 A C 1.135 178.739 177.584 0.034 0.000 1.078 77 A CA 1.032 53.091 52.037 0.036 0.000 0.770 77 A CB 0.260 19.282 19.000 0.036 0.000 1.011 77 A HN 0.543 nan 8.150 nan 0.000 0.494 78 Q N 0.351 120.175 119.800 0.041 0.000 2.319 78 Q HA 0.410 4.750 4.340 0.001 0.000 0.202 78 Q C 0.223 176.239 176.000 0.026 0.000 0.896 78 Q CA 0.714 56.538 55.803 0.034 0.000 0.942 78 Q CB 0.337 29.101 28.738 0.044 0.000 1.083 78 Q HN 0.919 nan 8.270 nan 0.000 0.510 79 A N 0.046 122.882 122.820 0.027 0.000 2.567 79 A HA 0.566 4.887 4.320 0.001 0.000 0.291 79 A C -1.354 176.243 177.584 0.022 0.000 1.048 79 A CA -0.702 51.346 52.037 0.017 0.000 0.661 79 A CB 0.855 19.856 19.000 0.002 0.000 1.288 79 A HN 0.070 nan 8.150 nan 0.000 0.424 80 V N -2.474 117.450 119.914 0.017 0.000 3.001 80 V HA 1.062 5.182 4.120 0.001 0.000 0.314 80 V C -0.010 176.090 176.094 0.010 0.000 1.099 80 V CA -0.248 62.064 62.300 0.019 0.000 0.989 80 V CB 1.228 33.064 31.823 0.022 0.000 1.040 80 V HN 2.638 nan 8.190 nan 0.000 0.434 81 A N 1.141 123.967 122.820 0.010 0.000 2.587 81 A HA 1.021 5.341 4.320 0.001 0.000 0.293 81 A C -0.433 177.154 177.584 0.005 0.000 1.087 81 A CA -0.024 52.014 52.037 0.001 0.000 0.692 81 A CB 1.484 20.479 19.000 -0.009 0.000 1.291 81 A HN 2.630 nan 8.150 nan 0.000 0.407 82 C N -1.795 117.505 119.300 -0.000 0.000 3.321 82 C HA 0.897 5.357 4.460 0.001 0.000 0.329 82 C C 0.114 175.101 174.990 -0.006 0.000 1.394 82 C CA -0.030 58.993 59.018 0.008 0.000 1.291 82 C CB 1.208 28.959 27.740 0.019 0.000 1.606 82 C HN 2.178 nan 8.230 nan 0.000 0.463 83 A N 1.258 124.081 122.820 0.004 0.000 2.985 83 A HA 0.723 5.043 4.320 0.001 0.000 0.303 83 A C 0.096 177.719 177.584 0.064 0.000 1.048 83 A CA -0.018 51.995 52.037 -0.040 0.000 1.016 83 A CB -0.462 18.467 19.000 -0.118 0.000 1.118 83 A HN 0.920 nan 8.150 nan 0.000 0.529 84 S N -0.485 115.267 115.700 0.086 0.000 2.593 84 S HA 0.534 5.004 4.470 0.001 0.000 0.297 84 S C 1.179 175.858 174.600 0.133 0.000 1.112 84 S CA 0.193 58.478 58.200 0.141 0.000 1.043 84 S CB 1.624 64.881 63.200 0.094 0.000 1.054 84 S HN 0.687 nan 8.310 nan 0.000 0.516 85 T N -1.542 113.115 114.554 0.171 0.000 3.040 85 T HA 0.362 4.712 4.350 0.001 0.000 0.266 85 T C 0.823 175.585 174.700 0.103 0.000 1.005 85 T CA 0.173 62.362 62.100 0.149 0.000 0.906 85 T CB 0.051 69.050 68.868 0.219 0.000 1.082 85 T HN 0.571 nan 8.240 nan 0.000 0.531 86 G N 1.537 110.391 108.800 0.090 0.000 3.075 86 G HA2 0.297 4.257 3.960 0.001 0.000 0.156 86 G HA3 0.297 4.257 3.960 0.001 0.000 0.156 86 G C 0.678 175.601 174.900 0.038 0.000 1.403 86 G CA -0.431 44.705 45.100 0.061 0.000 1.033 86 G HN 0.196 nan 8.290 nan 0.000 0.589 87 N N 0.141 118.852 118.700 0.018 0.000 2.348 87 N HA -0.086 4.655 4.740 0.001 0.000 0.185 87 N C 2.183 177.674 175.510 -0.032 0.000 1.019 87 N CA 1.434 54.476 53.050 -0.012 0.000 0.880 87 N CB -0.393 38.067 38.487 -0.044 0.000 0.965 87 N HN 0.348 nan 8.380 nan 0.000 0.437 88 T N 0.607 115.147 114.554 -0.022 0.000 2.737 88 T HA -0.011 4.339 4.350 0.001 0.000 0.265 88 T C 2.018 176.719 174.700 0.002 0.000 1.038 88 T CA 1.277 63.362 62.100 -0.025 0.000 1.144 88 T CB -0.307 68.559 68.868 -0.003 0.000 0.866 88 T HN 0.329 nan 8.240 nan 0.000 0.434 89 A N 1.499 124.333 122.820 0.023 0.000 1.902 89 A HA 0.140 4.460 4.320 0.001 0.000 0.217 89 A C 2.623 180.227 177.584 0.033 0.000 1.181 89 A CA 1.855 53.911 52.037 0.032 0.000 0.623 89 A CB -1.077 17.950 19.000 0.045 0.000 0.818 89 A HN 0.504 nan 8.150 nan 0.000 0.443 90 A N -1.008 121.835 122.820 0.037 0.000 1.898 90 A HA -0.082 4.239 4.320 0.001 0.000 0.216 90 A C 2.490 180.079 177.584 0.008 0.000 1.181 90 A CA 2.121 54.189 52.037 0.053 0.000 0.620 90 A CB -0.962 18.075 19.000 0.062 0.000 0.819 90 A HN 0.528 nan 8.150 nan 0.000 0.442 91 S N -0.507 115.203 115.700 0.016 0.000 2.356 91 S HA -0.036 4.435 4.470 0.001 0.000 0.223 91 S C 2.230 176.905 174.600 0.125 0.000 1.032 91 S CA 1.567 59.810 58.200 0.072 0.000 1.005 91 S CB -0.506 62.716 63.200 0.036 0.000 0.867 91 S HN 0.808 nan 8.310 nan 0.000 0.449 92 A N 1.370 124.223 122.820 0.055 0.000 1.908 92 A HA 0.104 4.425 4.320 0.001 0.000 0.218 92 A C 2.439 180.041 177.584 0.031 0.000 1.181 92 A CA 2.023 54.092 52.037 0.053 0.000 0.627 92 A CB -1.372 17.642 19.000 0.024 0.000 0.818 92 A HN 0.735 nan 8.150 nan 0.000 0.445 93 A N -0.264 122.550 122.820 -0.011 0.000 1.902 93 A HA 0.182 4.502 4.320 0.001 0.000 0.217 93 A C 2.518 179.985 177.584 -0.194 0.000 1.181 93 A CA 2.086 54.100 52.037 -0.038 0.000 0.623 93 A CB -1.027 17.992 19.000 0.031 0.000 0.818 93 A HN 1.067 nan 8.150 nan 0.000 0.443 94 A N -1.451 121.089 122.820 -0.465 0.000 1.902 94 A HA -0.083 4.238 4.320 0.001 0.000 0.217 94 A C 2.095 179.378 177.584 -0.502 0.000 1.181 94 A CA 1.583 53.092 52.037 -0.879 0.000 0.623 94 A CB -0.790 17.623 19.000 -0.978 0.000 0.818 94 A HN 0.592 nan 8.150 nan 0.000 0.443 95 Y N -0.289 119.893 120.300 -0.196 0.000 2.314 95 Y HA 0.018 4.569 4.550 0.001 0.000 0.293 95 Y C 2.863 178.717 175.900 -0.077 0.000 1.129 95 Y CA 0.791 58.825 58.100 -0.110 0.000 1.201 95 Y CB -0.320 38.091 38.460 -0.082 0.000 0.999 95 Y HN 0.333 nan 8.280 nan 0.000 0.541 96 A N 0.152 122.999 122.820 0.045 0.000 1.902 96 A HA -0.156 4.164 4.320 0.001 0.000 0.217 96 A C 2.431 180.013 177.584 -0.003 0.000 1.181 96 A CA 1.778 53.830 52.037 0.025 0.000 0.623 96 A CB -1.215 17.795 19.000 0.017 0.000 0.818 96 A HN 0.396 nan 8.150 nan 0.000 0.443 97 A N -0.213 122.585 122.820 -0.037 0.000 1.902 97 A HA -0.177 4.144 4.320 0.001 0.000 0.217 97 A C 2.183 179.749 177.584 -0.031 0.000 1.181 97 A CA 2.186 54.209 52.037 -0.022 0.000 0.623 97 A CB -0.457 18.542 19.000 -0.002 0.000 0.818 97 A HN 0.460 nan 8.150 nan 0.000 0.443 98 R N 0.128 120.585 120.500 -0.072 0.000 2.096 98 R HA -0.029 4.312 4.340 0.001 0.000 0.235 98 R C 1.990 178.282 176.300 -0.013 0.000 1.127 98 R CA 1.901 57.964 56.100 -0.062 0.000 0.968 98 R CB -0.719 29.509 30.300 -0.121 0.000 0.861 98 R HN 0.405 nan 8.270 nan 0.000 0.440 99 A N -1.329 121.496 122.820 0.008 0.000 2.067 99 A HA 0.263 4.584 4.320 0.001 0.000 0.217 99 A C 1.503 179.095 177.584 0.012 0.000 1.156 99 A CA 0.883 52.932 52.037 0.021 0.000 0.683 99 A CB -0.417 18.605 19.000 0.036 0.000 0.808 99 A HN 0.576 nan 8.150 nan 0.000 0.455 100 G N -0.685 108.119 108.800 0.008 0.000 2.132 100 G HA2 -0.197 3.764 3.960 0.001 0.000 0.228 100 G HA3 -0.197 3.764 3.960 0.001 0.000 0.228 100 G C 0.168 175.074 174.900 0.010 0.000 1.000 100 G CA 0.346 45.451 45.100 0.007 0.000 0.693 100 G HN 1.349 nan 8.290 nan 0.000 0.515 101 I N -2.817 117.760 120.570 0.012 0.000 3.170 101 I HA 0.849 5.019 4.170 0.001 0.000 0.312 101 I C 0.517 176.641 176.117 0.010 0.000 1.085 101 I CA -1.846 59.462 61.300 0.013 0.000 0.999 101 I CB 1.396 39.407 38.000 0.018 0.000 1.233 101 I HN -0.077 nan 8.210 nan 0.000 0.467 102 L N 2.151 123.378 121.223 0.007 0.000 2.418 102 L HA 0.618 4.958 4.340 0.001 0.000 0.265 102 L C 0.165 177.037 176.870 0.004 0.000 1.143 102 L CA -0.502 54.339 54.840 0.001 0.000 0.809 102 L CB 1.357 43.410 42.059 -0.011 0.000 1.124 102 L HN 0.830 nan 8.230 nan 0.000 0.456 103 A N 4.567 127.389 122.820 0.003 0.000 2.311 103 A HA 0.721 5.041 4.320 0.001 0.000 0.306 103 A C -0.737 176.845 177.584 -0.003 0.000 1.189 103 A CA -0.415 51.626 52.037 0.006 0.000 0.791 103 A CB 0.480 19.488 19.000 0.012 0.000 1.172 103 A HN 0.590 nan 8.150 nan 0.000 0.481 104 I N 2.622 123.186 120.570 -0.011 0.000 2.404 104 I HA 0.489 4.660 4.170 0.001 0.000 0.293 104 I C -0.801 175.303 176.117 -0.021 0.000 0.992 104 I CA -0.917 60.368 61.300 -0.025 0.000 1.149 104 I CB 2.129 40.102 38.000 -0.044 0.000 1.315 104 I HN 0.294 nan 8.210 nan 0.000 0.446 105 V N 6.839 126.739 119.914 -0.024 0.000 2.443 105 V HA 0.362 4.483 4.120 0.001 0.000 0.293 105 V C -0.201 175.863 176.094 -0.049 0.000 1.021 105 V CA -0.702 61.584 62.300 -0.025 0.000 0.848 105 V CB 1.878 33.700 31.823 -0.002 0.000 0.998 105 V HN 0.396 nan 8.190 nan 0.000 0.424 106 V N 6.781 126.647 119.914 -0.080 0.000 2.394 106 V HA 0.614 4.735 4.120 0.001 0.000 0.282 106 V C -0.151 175.827 176.094 -0.193 0.000 1.031 106 V CA -0.322 61.908 62.300 -0.116 0.000 0.881 106 V CB 1.434 33.185 31.823 -0.119 0.000 0.982 106 V HN 0.675 nan 8.190 nan 0.000 0.451 107 L N 5.336 126.450 121.223 -0.182 0.000 2.415 107 L HA 0.588 4.928 4.340 0.001 0.000 0.256 107 L C -2.807 173.941 176.870 -0.202 0.000 1.010 107 L CA -2.131 52.553 54.840 -0.260 0.000 0.826 107 L CB 3.080 45.092 42.059 -0.078 0.000 1.405 107 L HN 0.365 nan 8.230 nan 0.000 0.410 108 P HA 0.143 nan 4.420 nan 0.000 0.276 108 P C -0.716 176.602 177.300 0.029 0.000 1.230 108 P CA -0.235 62.799 63.100 -0.110 0.000 0.776 108 P CB 0.893 32.519 31.700 -0.124 0.000 0.888 109 A N 3.516 126.351 122.820 0.026 0.000 2.561 109 A HA 0.383 4.704 4.320 0.001 0.000 0.234 109 A C 1.609 179.252 177.584 0.098 0.000 1.055 109 A CA 0.790 52.858 52.037 0.052 0.000 0.756 109 A CB -1.356 17.661 19.000 0.029 0.000 0.986 109 A HN 0.881 nan 8.150 nan 0.000 0.505 110 G N 0.270 109.126 108.800 0.092 0.000 2.175 110 G HA2 -0.369 3.591 3.960 0.001 0.000 0.265 110 G HA3 -0.369 3.591 3.960 0.001 0.000 0.265 110 G C 0.701 175.683 174.900 0.136 0.000 0.979 110 G CA 1.320 46.475 45.100 0.092 0.000 0.663 110 G HN 1.249 nan 8.290 nan 0.000 0.533 111 Y N 0.001 120.330 120.300 0.048 0.000 2.138 111 Y HA 0.446 4.997 4.550 0.001 0.000 0.286 111 Y C 1.916 177.858 175.900 0.069 0.000 1.115 111 Y CA 1.510 59.657 58.100 0.078 0.000 1.105 111 Y CB -0.195 38.342 38.460 0.129 0.000 1.004 111 Y HN 0.296 nan 8.280 nan 0.000 0.494 112 V N 1.068 121.044 119.914 0.104 0.000 2.863 112 V HA 0.625 4.745 4.120 0.001 0.000 0.307 112 V C -0.215 175.877 176.094 -0.003 0.000 1.061 112 V CA -0.417 61.887 62.300 0.006 0.000 1.024 112 V CB 0.886 32.770 31.823 0.103 0.000 1.049 112 V HN 0.384 nan 8.190 nan 0.000 0.471 113 A N 4.173 126.980 122.820 -0.021 0.000 2.304 113 A HA 0.506 4.827 4.320 0.001 0.000 0.301 113 A C 0.638 178.226 177.584 0.006 0.000 1.132 113 A CA -0.339 51.691 52.037 -0.011 0.000 0.819 113 A CB 0.851 19.838 19.000 -0.021 0.000 1.094 113 A HN 1.073 nan 8.150 nan 0.000 0.492 114 L N 2.950 124.177 121.223 0.007 0.000 2.013 114 L HA -0.084 4.257 4.340 0.001 0.000 0.212 114 L C 2.315 179.192 176.870 0.011 0.000 1.073 114 L CA 3.030 57.876 54.840 0.010 0.000 0.753 114 L CB -0.919 41.144 42.059 0.007 0.000 0.890 114 L HN 0.827 nan 8.230 nan 0.000 0.432 115 G N -0.912 107.893 108.800 0.008 0.000 2.469 115 G HA2 -0.388 3.572 3.960 0.001 0.000 0.220 115 G HA3 -0.388 3.572 3.960 0.001 0.000 0.220 115 G C 1.753 176.662 174.900 0.016 0.000 1.136 115 G CA 1.065 46.171 45.100 0.011 0.000 0.759 115 G HN 0.475 nan 8.290 nan 0.000 0.562 116 K N 0.188 120.598 120.400 0.017 0.000 2.155 116 K HA 0.006 4.327 4.320 0.001 0.000 0.203 116 K C 2.243 178.864 176.600 0.034 0.000 1.052 116 K CA 1.333 57.635 56.287 0.025 0.000 0.948 116 K CB -0.032 32.482 32.500 0.024 0.000 0.728 116 K HN 0.350 nan 8.250 nan 0.000 0.448 117 V N -3.214 116.720 119.914 0.034 0.000 3.621 117 V HA 0.334 4.454 4.120 0.001 0.000 0.285 117 V C 1.679 177.791 176.094 0.030 0.000 1.346 117 V CA 0.533 62.856 62.300 0.039 0.000 1.104 117 V CB 0.128 31.977 31.823 0.043 0.000 0.913 117 V HN 0.167 nan 8.190 nan 0.000 0.432 118 A N 0.748 123.580 122.820 0.020 0.000 1.917 118 A HA -0.303 4.017 4.320 0.001 0.000 0.219 118 A C 2.249 179.833 177.584 0.001 0.000 1.182 118 A CA 2.494 54.535 52.037 0.007 0.000 0.633 118 A CB -0.531 18.469 19.000 0.001 0.000 0.819 118 A HN 0.676 nan 8.150 nan 0.000 0.448 119 Q N 0.280 120.089 119.800 0.014 0.000 2.020 119 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 119 Q C 2.264 178.308 176.000 0.074 0.000 0.982 119 Q CA 2.596 58.410 55.803 0.019 0.000 0.838 119 Q CB -0.254 28.513 28.738 0.049 0.000 0.899 119 Q HN 0.779 nan 8.270 nan 0.000 0.423 120 S N 0.021 115.780 115.700 0.098 0.000 2.402 120 S HA -0.115 4.355 4.470 0.001 0.000 0.229 120 S C 1.961 176.619 174.600 0.096 0.000 1.021 120 S CA 0.934 59.211 58.200 0.129 0.000 0.974 120 S CB -0.466 62.782 63.200 0.081 0.000 0.800 120 S HN 0.446 nan 8.310 nan 0.000 0.484 121 L N 0.986 122.236 121.223 0.045 0.000 2.093 121 L HA -0.008 4.333 4.340 0.001 0.000 0.208 121 L C 2.649 179.520 176.870 0.001 0.000 1.085 121 L CA 0.811 55.664 54.840 0.023 0.000 0.755 121 L CB -0.567 41.497 42.059 0.010 0.000 0.904 121 L HN 0.248 nan 8.230 nan 0.000 0.435 122 V N -1.057 118.831 119.914 -0.043 0.000 2.490 122 V HA -0.283 3.837 4.120 0.001 0.000 0.250 122 V C 2.260 178.282 176.094 -0.120 0.000 1.061 122 V CA 1.434 63.670 62.300 -0.107 0.000 1.064 122 V CB -0.831 30.883 31.823 -0.181 0.000 0.670 122 V HN 0.469 nan 8.190 nan 0.000 0.461 123 H N 0.144 119.202 119.070 -0.021 0.000 2.563 123 H HA 0.140 4.696 4.556 0.001 0.000 0.272 123 H C 1.947 177.263 175.328 -0.021 0.000 1.005 123 H CA 0.881 56.913 56.048 -0.027 0.000 1.171 123 H CB -0.032 29.712 29.762 -0.031 0.000 1.351 123 H HN 0.548 nan 8.280 nan 0.000 0.602 124 G N 0.299 109.145 108.800 0.077 0.000 2.132 124 G HA2 -0.215 3.746 3.960 0.001 0.000 0.228 124 G HA3 -0.215 3.746 3.960 0.001 0.000 0.228 124 G C 0.437 175.360 174.900 0.039 0.000 1.000 124 G CA 0.191 45.317 45.100 0.043 0.000 0.693 124 G HN 0.668 nan 8.290 nan 0.000 0.515 125 A N 0.175 123.025 122.820 0.050 0.000 2.498 125 A HA 0.604 4.924 4.320 0.001 0.000 0.239 125 A C 0.830 178.423 177.584 0.014 0.000 1.068 125 A CA 0.127 52.184 52.037 0.033 0.000 0.766 125 A CB 0.283 19.309 19.000 0.042 0.000 1.003 125 A HN 0.359 nan 8.150 nan 0.000 0.497 126 R N 2.486 122.987 120.500 0.002 0.000 2.287 126 R HA 0.302 4.642 4.340 0.001 0.000 0.327 126 R C -0.861 175.431 176.300 -0.014 0.000 1.109 126 R CA 0.045 56.138 56.100 -0.011 0.000 1.013 126 R CB 0.069 30.354 30.300 -0.025 0.000 1.126 126 R HN 0.660 nan 8.270 nan 0.000 0.503 127 I N 3.214 123.780 120.570 -0.008 0.000 2.325 127 I HA 0.154 4.324 4.170 0.001 0.000 0.291 127 I C 0.082 176.187 176.117 -0.019 0.000 1.019 127 I CA -0.726 60.569 61.300 -0.009 0.000 1.302 127 I CB 1.525 39.529 38.000 0.006 0.000 1.401 127 I HN 0.040 nan 8.210 nan 0.000 0.485 128 V N 6.857 126.751 119.914 -0.033 0.000 2.294 128 V HA 0.223 4.343 4.120 0.001 0.000 0.272 128 V C -0.017 176.051 176.094 -0.043 0.000 1.027 128 V CA -0.699 61.577 62.300 -0.040 0.000 0.823 128 V CB 0.870 32.659 31.823 -0.056 0.000 1.030 128 V HN 0.695 nan 8.190 nan 0.000 0.457 129 Q N 3.219 123.003 119.800 -0.027 0.000 2.295 129 Q HA 0.492 4.832 4.340 0.001 0.000 0.259 129 Q C -0.206 175.776 176.000 -0.030 0.000 0.976 129 Q CA -0.312 55.477 55.803 -0.023 0.000 0.923 129 Q CB 1.862 30.602 28.738 0.003 0.000 1.185 129 Q HN 0.782 nan 8.270 nan 0.000 0.410 130 V N -0.183 119.703 119.914 -0.046 0.000 2.732 130 V HA 0.359 4.479 4.120 0.001 0.000 0.310 130 V C -0.126 175.951 176.094 -0.028 0.000 1.053 130 V CA -1.000 61.275 62.300 -0.042 0.000 0.957 130 V CB 1.724 33.510 31.823 -0.062 0.000 1.018 130 V HN 0.717 nan 8.190 nan 0.000 0.452 131 E N 2.482 122.671 120.200 -0.018 0.000 1.979 131 E HA 0.564 4.915 4.350 0.001 0.000 0.285 131 E C 0.376 176.970 176.600 -0.009 0.000 1.188 131 E CA 0.294 56.690 56.400 -0.006 0.000 1.214 131 E CB 0.327 30.026 29.700 -0.001 0.000 1.210 131 E HN 1.055 nan 8.360 nan 0.000 0.477 132 G N 0.143 108.933 108.800 -0.016 0.000 2.634 132 G HA2 0.464 4.424 3.960 0.001 0.000 0.309 132 G HA3 0.464 4.424 3.960 0.001 0.000 0.309 132 G C -0.824 174.063 174.900 -0.021 0.000 1.299 132 G CA -0.306 44.783 45.100 -0.017 0.000 0.798 132 G HN 0.420 nan 8.290 nan 0.000 0.490 133 N N -1.440 117.250 118.700 -0.017 0.000 2.447 133 N HA 0.540 5.280 4.740 0.001 0.000 0.271 133 N C 0.839 176.328 175.510 -0.036 0.000 1.226 133 N CA -0.160 52.890 53.050 -0.001 0.000 0.980 133 N CB 0.652 39.155 38.487 0.026 0.000 1.206 133 N HN 0.550 nan 8.380 nan 0.000 0.558 134 F N -0.082 119.783 119.950 -0.141 0.000 2.408 134 F HA -0.015 4.513 4.527 0.001 0.000 0.300 134 F C 2.507 178.248 175.800 -0.099 0.000 1.090 134 F CA 2.293 60.188 58.000 -0.176 0.000 1.427 134 F CB -0.331 38.523 39.000 -0.243 0.000 1.070 134 F HN 0.780 nan 8.300 nan 0.000 0.549 135 D N -1.302 119.146 120.400 0.080 0.000 2.249 135 D HA -0.113 4.528 4.640 0.001 0.000 0.205 135 D C 1.717 178.009 176.300 -0.013 0.000 0.962 135 D CA 1.189 55.218 54.000 0.049 0.000 0.860 135 D CB -0.458 40.370 40.800 0.047 0.000 0.955 135 D HN 0.209 nan 8.370 nan 0.000 0.505 136 D N -0.015 120.360 120.400 -0.041 0.000 2.149 136 D HA 0.065 4.706 4.640 0.001 0.000 0.201 136 D C 2.539 178.782 176.300 -0.095 0.000 0.972 136 D CA 1.312 55.280 54.000 -0.055 0.000 0.835 136 D CB -0.192 40.577 40.800 -0.051 0.000 0.966 136 D HN 0.440 nan 8.370 nan 0.000 0.476 137 A N 0.819 123.533 122.820 -0.177 0.000 1.873 137 A HA -0.079 4.242 4.320 0.001 0.000 0.215 137 A C 2.381 179.858 177.584 -0.178 0.000 1.186 137 A CA 0.776 52.670 52.037 -0.239 0.000 0.616 137 A CB -0.746 17.970 19.000 -0.473 0.000 0.823 137 A HN 0.169 nan 8.150 nan 0.000 0.442 138 L N -0.947 120.186 121.223 -0.150 0.000 2.017 138 L HA -0.199 4.142 4.340 0.001 0.000 0.208 138 L C 2.786 179.636 176.870 -0.033 0.000 1.073 138 L CA 1.919 56.723 54.840 -0.059 0.000 0.745 138 L CB -0.585 41.484 42.059 0.016 0.000 0.894 138 L HN 0.489 nan 8.230 nan 0.000 0.432 139 R N 0.939 121.422 120.500 -0.028 0.000 2.082 139 R HA -0.175 4.166 4.340 0.001 0.000 0.234 139 R C 2.377 178.668 176.300 -0.014 0.000 1.136 139 R CA 1.592 57.684 56.100 -0.013 0.000 0.935 139 R CB -0.388 29.906 30.300 -0.010 0.000 0.842 139 R HN 0.246 nan 8.270 nan 0.000 0.430 140 L N 0.319 121.525 121.223 -0.029 0.000 2.187 140 L HA -0.189 4.152 4.340 0.001 0.000 0.213 140 L C 2.384 179.242 176.870 -0.020 0.000 1.100 140 L CA 1.656 56.482 54.840 -0.023 0.000 0.765 140 L CB -0.561 41.473 42.059 -0.042 0.000 0.904 140 L HN 0.389 nan 8.230 nan 0.000 0.437 141 T N -0.994 113.540 114.554 -0.033 0.000 2.737 141 T HA -0.238 4.112 4.350 0.001 0.000 0.265 141 T C 2.338 177.040 174.700 0.003 0.000 1.038 141 T CA 1.727 63.813 62.100 -0.024 0.000 1.144 141 T CB -0.353 68.494 68.868 -0.035 0.000 0.866 141 T HN 0.544 nan 8.240 nan 0.000 0.434 142 Q N 2.169 121.973 119.800 0.006 0.000 2.045 142 Q HA -0.205 4.135 4.340 0.001 0.000 0.206 142 Q C 2.255 178.276 176.000 0.034 0.000 0.991 142 Q CA 1.650 57.465 55.803 0.019 0.000 0.851 142 Q CB -0.824 27.923 28.738 0.015 0.000 0.911 142 Q HN 0.355 nan 8.270 nan 0.000 0.418 143 K N -0.018 120.404 120.400 0.037 0.000 2.147 143 K HA -0.018 4.302 4.320 0.001 0.000 0.205 143 K C 2.077 178.744 176.600 0.112 0.000 1.049 143 K CA 1.063 57.385 56.287 0.060 0.000 0.936 143 K CB -0.534 31.998 32.500 0.053 0.000 0.722 143 K HN 0.422 nan 8.250 nan 0.000 0.446 144 L N 1.255 122.538 121.223 0.101 0.000 2.046 144 L HA -0.116 4.224 4.340 0.001 0.000 0.208 144 L C 1.972 178.947 176.870 0.176 0.000 1.077 144 L CA 1.767 56.694 54.840 0.144 0.000 0.747 144 L CB -0.759 41.311 42.059 0.019 0.000 0.896 144 L HN 0.099 nan 8.230 nan 0.000 0.432 145 T N -1.080 113.532 114.554 0.098 0.000 3.007 145 T HA -0.107 4.244 4.350 0.001 0.000 0.270 145 T C 1.530 176.276 174.700 0.078 0.000 1.107 145 T CA 1.292 63.440 62.100 0.081 0.000 1.118 145 T CB -0.078 68.819 68.868 0.048 0.000 0.889 145 T HN 0.446 nan 8.240 nan 0.000 0.506 146 E N -0.075 120.171 120.200 0.076 0.000 2.389 146 E HA 0.291 4.642 4.350 0.001 0.000 0.199 146 E C 2.037 178.649 176.600 0.018 0.000 0.978 146 E CA 0.230 56.655 56.400 0.042 0.000 0.912 146 E CB 0.269 29.985 29.700 0.028 0.000 0.907 146 E HN 0.366 nan 8.360 nan 0.000 0.494 147 A N 0.132 122.985 122.820 0.055 0.000 2.140 147 A HA 0.267 4.587 4.320 0.001 0.000 0.209 147 A C 0.282 177.649 177.584 -0.363 0.000 1.181 147 A CA 0.222 52.186 52.037 -0.123 0.000 0.824 147 A CB 0.336 19.290 19.000 -0.078 0.000 0.879 147 A HN 0.048 nan 8.150 nan 0.000 0.480 148 F N -1.002 118.949 119.950 0.001 0.000 2.631 148 F HA 0.468 4.995 4.527 0.000 0.000 0.328 148 F C -2.228 173.574 175.800 0.004 0.000 1.067 148 F CA -2.476 55.525 58.000 0.002 0.000 0.969 148 F CB 1.298 40.298 39.000 0.001 0.000 1.332 148 F HN -0.217 nan 8.300 nan 0.000 0.490 149 P HA 0.134 nan 4.420 nan 0.000 0.226 149 P C -0.965 176.398 177.300 0.103 0.000 1.783 149 P CA 0.392 63.560 63.100 0.113 0.000 0.980 149 P CB -0.080 31.672 31.700 0.087 0.000 1.967 150 V N 1.431 121.409 119.914 0.107 0.000 2.487 150 V HA 0.607 4.728 4.120 0.001 0.000 0.298 150 V C 0.435 176.564 176.094 0.058 0.000 1.028 150 V CA -1.083 61.260 62.300 0.072 0.000 0.860 150 V CB 1.832 33.693 31.823 0.062 0.000 0.991 150 V HN 0.351 nan 8.190 nan 0.000 0.427 151 A N 4.545 127.394 122.820 0.047 0.000 2.310 151 A HA 0.773 5.094 4.320 0.001 0.000 0.299 151 A C -0.729 176.878 177.584 0.038 0.000 1.147 151 A CA -0.459 51.606 52.037 0.047 0.000 0.818 151 A CB 0.850 19.881 19.000 0.053 0.000 1.096 151 A HN 0.781 nan 8.150 nan 0.000 0.495 152 L N 3.802 125.046 121.223 0.035 0.000 2.278 152 L HA 0.451 4.792 4.340 0.001 0.000 0.287 152 L C 0.409 177.296 176.870 0.028 0.000 1.072 152 L CA 0.167 55.023 54.840 0.027 0.000 0.819 152 L CB 1.253 43.326 42.059 0.023 0.000 1.176 152 L HN 0.652 nan 8.230 nan 0.000 0.435 153 V N 2.850 122.778 119.914 0.023 0.000 2.852 153 V HA 0.426 4.547 4.120 0.001 0.000 0.359 153 V C 0.326 176.430 176.094 0.016 0.000 1.244 153 V CA -0.742 61.571 62.300 0.020 0.000 1.371 153 V CB -0.806 31.024 31.823 0.013 0.000 1.491 153 V HN 0.824 nan 8.190 nan 0.000 0.603 154 N N 0.215 118.928 118.700 0.021 0.000 2.364 154 N HA 0.214 4.954 4.740 0.001 0.000 0.264 154 N C 1.145 176.672 175.510 0.028 0.000 1.263 154 N CA 0.222 53.289 53.050 0.028 0.000 0.959 154 N CB 0.648 39.155 38.487 0.034 0.000 1.204 154 N HN 0.174 nan 8.380 nan 0.000 0.550 155 S N -0.656 115.068 115.700 0.040 0.000 2.380 155 S HA -0.175 4.295 4.470 0.001 0.000 0.229 155 S C 1.699 176.323 174.600 0.040 0.000 1.043 155 S CA 1.893 60.122 58.200 0.047 0.000 1.038 155 S CB -0.757 62.480 63.200 0.061 0.000 0.872 155 S HN 0.618 nan 8.310 nan 0.000 0.456 156 V N 0.634 120.568 119.914 0.033 0.000 3.461 156 V HA 0.136 4.256 4.120 0.001 0.000 0.267 156 V C 0.697 176.788 176.094 -0.005 0.000 1.186 156 V CA 0.068 62.381 62.300 0.021 0.000 1.154 156 V CB -1.085 30.752 31.823 0.023 0.000 0.802 156 V HN 0.371 nan 8.190 nan 0.000 0.474 157 N N 3.170 121.865 118.700 -0.008 0.000 2.374 157 N HA 0.005 4.745 4.740 0.001 0.000 0.269 157 N C -0.815 174.653 175.510 -0.070 0.000 1.310 157 N CA -0.430 52.596 53.050 -0.039 0.000 0.877 157 N CB 1.483 39.969 38.487 -0.002 0.000 1.096 157 N HN 0.279 nan 8.380 nan 0.000 0.484 158 P HA -0.164 nan 4.420 nan 0.000 0.218 158 P C 0.507 177.733 177.300 -0.122 0.000 1.148 158 P CA 1.597 64.595 63.100 -0.169 0.000 0.822 158 P CB 0.038 31.585 31.700 -0.254 0.000 0.784 159 H N -0.558 118.507 119.070 -0.008 0.000 2.395 159 H HA 0.090 4.646 4.556 0.001 0.000 0.299 159 H C 2.515 177.823 175.328 -0.033 0.000 1.070 159 H CA 0.658 56.694 56.048 -0.020 0.000 1.356 159 H CB -0.092 29.656 29.762 -0.023 0.000 1.401 159 H HN 0.032 nan 8.280 nan 0.000 0.524 160 R N 0.445 120.990 120.500 0.075 0.000 2.096 160 R HA -0.092 4.248 4.340 0.001 0.000 0.235 160 R C 2.111 178.427 176.300 0.027 0.000 1.127 160 R CA 1.012 57.128 56.100 0.027 0.000 0.968 160 R CB -0.131 30.179 30.300 0.016 0.000 0.861 160 R HN 0.312 nan 8.270 nan 0.000 0.440 161 L N 0.452 121.689 121.223 0.024 0.000 2.056 161 L HA -0.143 4.197 4.340 0.001 0.000 0.207 161 L C 2.355 179.213 176.870 -0.021 0.000 1.078 161 L CA 1.036 55.884 54.840 0.014 0.000 0.749 161 L CB -0.372 41.695 42.059 0.012 0.000 0.901 161 L HN 0.140 nan 8.230 nan 0.000 0.433 162 E N 0.375 120.571 120.200 -0.007 0.000 2.077 162 E HA -0.150 4.201 4.350 0.001 0.000 0.193 162 E C 2.192 178.745 176.600 -0.077 0.000 0.989 162 E CA 1.371 57.754 56.400 -0.028 0.000 0.800 162 E CB -0.347 29.378 29.700 0.042 0.000 0.746 162 E HN 0.507 nan 8.360 nan 0.000 0.452 163 G N 1.267 110.041 108.800 -0.043 0.000 2.418 163 G HA2 -0.285 3.676 3.960 0.001 0.000 0.217 163 G HA3 -0.285 3.676 3.960 0.001 0.000 0.217 163 G C 1.464 176.296 174.900 -0.113 0.000 1.158 163 G CA 0.491 45.551 45.100 -0.067 0.000 0.771 163 G HN 0.273 nan 8.290 nan 0.000 0.545 164 Q N 0.319 120.076 119.800 -0.073 0.000 2.364 164 Q HA -0.040 4.301 4.340 0.001 0.000 0.207 164 Q C 2.386 178.230 176.000 -0.261 0.000 0.970 164 Q CA 1.131 56.900 55.803 -0.056 0.000 0.888 164 Q CB -0.105 28.695 28.738 0.103 0.000 0.951 164 Q HN 0.706 nan 8.270 nan 0.000 0.469 165 K N 0.941 121.123 120.400 -0.363 0.000 2.148 165 K HA -0.124 4.196 4.320 0.001 0.000 0.204 165 K C 1.899 177.833 176.600 -1.111 0.000 1.050 165 K CA 1.743 57.648 56.287 -0.636 0.000 0.942 165 K CB -0.384 31.774 32.500 -0.571 0.000 0.724 165 K HN 0.151 nan 8.250 nan 0.000 0.446 166 T N 0.244 114.210 114.554 -0.981 0.000 2.897 166 T HA -0.178 4.173 4.350 0.001 0.000 0.271 166 T C 1.901 176.127 174.700 -0.790 0.000 1.084 166 T CA 1.146 62.577 62.100 -1.116 0.000 1.123 166 T CB -0.439 68.142 68.868 -0.479 0.000 0.865 166 T HN 0.345 nan 8.240 nan 0.000 0.496 167 L N 0.740 121.590 121.223 -0.621 0.000 2.042 167 L HA -0.006 4.335 4.340 0.001 0.000 0.210 167 L C 2.950 179.484 176.870 -0.559 0.000 1.076 167 L CA 1.606 56.164 54.840 -0.470 0.000 0.749 167 L CB -0.777 40.981 42.059 -0.502 0.000 0.893 167 L HN 0.385 nan 8.230 nan 0.000 0.432 168 A N -0.233 122.051 122.820 -0.892 0.000 1.933 168 A HA -0.218 4.102 4.320 0.001 0.000 0.218 168 A C 2.087 179.261 177.584 -0.684 0.000 1.175 168 A CA 1.691 53.100 52.037 -1.046 0.000 0.628 168 A CB -1.069 16.970 19.000 -1.601 0.000 0.814 168 A HN 0.551 nan 8.150 nan 0.000 0.444 169 F N -0.112 119.278 119.950 -0.933 0.000 2.095 169 F HA -0.224 4.303 4.527 0.001 0.000 0.298 169 F C 2.603 178.127 175.800 -0.459 0.000 1.104 169 F CA 1.309 58.601 58.000 -1.180 0.000 1.232 169 F CB -0.335 37.755 39.000 -1.515 0.000 0.987 169 F HN 0.305 nan 8.300 nan 0.000 0.475 170 E N 0.248 120.416 120.200 -0.055 0.000 2.110 170 E HA -0.178 4.172 4.350 0.001 0.000 0.193 170 E C 2.205 178.848 176.600 0.071 0.000 0.988 170 E CA 1.268 57.729 56.400 0.103 0.000 0.804 170 E CB -0.207 29.549 29.700 0.094 0.000 0.745 170 E HN 0.187 nan 8.360 nan 0.000 0.458 171 V N 0.698 120.623 119.914 0.018 0.000 2.295 171 V HA -0.234 3.887 4.120 0.001 0.000 0.246 171 V C 2.311 178.467 176.094 0.103 0.000 1.049 171 V CA 1.379 63.723 62.300 0.073 0.000 1.024 171 V CB -0.351 31.567 31.823 0.158 0.000 0.648 171 V HN 0.140 nan 8.190 nan 0.000 0.447 172 V N 0.177 120.179 119.914 0.146 0.000 2.343 172 V HA -0.241 3.879 4.120 0.001 0.000 0.247 172 V C 2.285 178.507 176.094 0.213 0.000 1.051 172 V CA 2.088 64.526 62.300 0.230 0.000 1.036 172 V CB -0.749 31.324 31.823 0.417 0.000 0.654 172 V HN 0.545 nan 8.190 nan 0.000 0.451 173 D N -0.225 120.322 120.400 0.245 0.000 2.123 173 D HA -0.203 4.437 4.640 0.001 0.000 0.196 173 D C 2.152 178.523 176.300 0.118 0.000 0.992 173 D CA 1.721 55.845 54.000 0.207 0.000 0.833 173 D CB -0.056 40.885 40.800 0.235 0.000 0.954 173 D HN 0.610 nan 8.370 nan 0.000 0.455 174 E N 0.288 120.544 120.200 0.094 0.000 2.028 174 E HA -0.040 4.310 4.350 0.001 0.000 0.190 174 E C 2.101 178.708 176.600 0.010 0.000 0.984 174 E CA 0.679 57.109 56.400 0.050 0.000 0.800 174 E CB -0.165 29.558 29.700 0.039 0.000 0.758 174 E HN 0.187 nan 8.360 nan 0.000 0.448 175 L N -1.097 120.115 121.223 -0.018 0.000 2.395 175 L HA 0.215 4.556 4.340 0.001 0.000 0.218 175 L C 1.735 178.601 176.870 -0.008 0.000 1.130 175 L CA 0.581 55.383 54.840 -0.064 0.000 0.826 175 L CB -0.110 41.872 42.059 -0.129 0.000 0.941 175 L HN 0.564 nan 8.230 nan 0.000 0.451 176 G N -0.287 108.533 108.800 0.033 0.000 2.195 176 G HA2 -0.259 3.702 3.960 0.001 0.000 0.246 176 G HA3 -0.259 3.702 3.960 0.001 0.000 0.246 176 G C -0.090 174.836 174.900 0.044 0.000 0.984 176 G CA 0.312 45.434 45.100 0.037 0.000 0.633 176 G HN 0.408 nan 8.290 nan 0.000 0.525 177 D N -1.175 119.256 120.400 0.052 0.000 2.725 177 D HA 0.642 5.283 4.640 0.001 0.000 0.292 177 D C 0.031 176.377 176.300 0.077 0.000 1.288 177 D CA 0.590 54.625 54.000 0.059 0.000 0.784 177 D CB 0.548 41.350 40.800 0.004 0.000 1.308 177 D HN 0.958 nan 8.370 nan 0.000 0.429 178 A N 1.245 124.117 122.820 0.087 0.000 2.371 178 A HA 0.623 4.944 4.320 0.001 0.000 0.257 178 A C -2.232 175.297 177.584 -0.092 0.000 1.089 178 A CA -0.702 51.389 52.037 0.089 0.000 0.794 178 A CB 0.072 19.085 19.000 0.022 0.000 1.029 178 A HN 0.393 nan 8.150 nan 0.000 0.488 179 P HA 0.150 nan 4.420 nan 0.000 0.276 179 P C 0.176 177.344 177.300 -0.220 0.000 1.261 179 P CA -0.155 62.876 63.100 -0.116 0.000 0.800 179 P CB 0.476 32.190 31.700 0.023 0.000 1.066 180 H N -0.256 118.771 119.070 -0.072 0.000 2.389 180 H HA -0.039 4.518 4.556 0.001 0.000 0.299 180 H C 0.139 175.191 175.328 -0.460 0.000 1.081 180 H CA 1.587 57.468 56.048 -0.279 0.000 1.345 180 H CB -0.138 29.461 29.762 -0.272 0.000 1.393 180 H HN 0.451 nan 8.280 nan 0.000 0.520 181 Y N -1.010 119.365 120.300 0.125 0.000 2.512 181 Y HA 0.367 4.918 4.550 0.001 0.000 0.348 181 Y C -0.508 175.452 175.900 0.100 0.000 0.990 181 Y CA -0.915 57.239 58.100 0.089 0.000 1.033 181 Y CB 1.989 40.505 38.460 0.092 0.000 1.259 181 Y HN 0.027 nan 8.280 nan 0.000 0.461 182 H N 1.210 120.403 119.070 0.205 0.000 3.013 182 H HA 0.772 5.328 4.556 0.001 0.000 0.326 182 H C -1.283 174.148 175.328 0.172 0.000 0.973 182 H CA -0.614 55.549 56.048 0.191 0.000 1.369 182 H CB 0.757 30.644 29.762 0.209 0.000 1.598 182 H HN 0.887 nan 8.280 nan 0.000 0.518 183 A N 5.403 128.430 122.820 0.346 0.000 2.312 183 A HA 0.750 5.071 4.320 0.001 0.000 0.328 183 A C -0.929 176.836 177.584 0.301 0.000 1.158 183 A CA -0.553 51.689 52.037 0.342 0.000 0.821 183 A CB 0.471 19.673 19.000 0.338 0.000 1.170 183 A HN 0.717 nan 8.150 nan 0.000 0.490 184 L N -1.187 120.164 121.223 0.213 0.000 2.775 184 L HA 0.756 5.096 4.340 0.001 0.000 0.263 184 L C -3.246 173.664 176.870 0.067 0.000 1.017 184 L CA -2.303 52.579 54.840 0.069 0.000 0.891 184 L CB 1.731 43.683 42.059 -0.178 0.000 1.482 184 L HN 0.341 nan 8.230 nan 0.000 0.410 185 P HA 0.405 nan 4.420 nan 0.000 0.276 185 P C -1.189 176.094 177.300 -0.029 0.000 1.244 185 P CA -0.420 62.708 63.100 0.045 0.000 0.801 185 P CB 1.470 33.206 31.700 0.060 0.000 1.006 186 V N 1.569 121.471 119.914 -0.020 0.000 2.447 186 V HA 0.505 4.626 4.120 0.001 0.000 0.292 186 V C 0.801 176.873 176.094 -0.036 0.000 1.021 186 V CA 0.031 62.294 62.300 -0.062 0.000 0.850 186 V CB 0.996 32.747 31.823 -0.120 0.000 1.005 186 V HN 0.817 nan 8.190 nan 0.000 0.426 187 G N 2.597 111.394 108.800 -0.004 0.000 2.529 187 G HA2 0.046 4.007 3.960 0.001 0.000 0.220 187 G HA3 0.046 4.007 3.960 0.001 0.000 0.220 187 G C 0.799 175.697 174.900 -0.004 0.000 1.976 187 G CA 0.120 45.227 45.100 0.011 0.000 0.789 187 G HN 0.515 nan 8.290 nan 0.000 0.695 188 N N 0.946 119.665 118.700 0.032 0.000 2.467 188 N HA 0.130 4.870 4.740 0.001 0.000 0.184 188 N C 1.485 177.007 175.510 0.019 0.000 1.106 188 N CA 0.930 54.001 53.050 0.035 0.000 0.892 188 N CB 0.613 39.138 38.487 0.063 0.000 0.969 188 N HN 0.567 nan 8.380 nan 0.000 0.454 189 A N -0.737 122.081 122.820 -0.003 0.000 3.021 189 A HA -0.186 4.135 4.320 0.001 0.000 0.257 189 A C 1.690 179.277 177.584 0.004 0.000 1.277 189 A CA 1.313 53.330 52.037 -0.033 0.000 1.012 189 A CB -2.253 16.701 19.000 -0.077 0.000 1.147 189 A HN 0.404 nan 8.150 nan 0.000 0.861 190 G N -0.375 108.456 108.800 0.052 0.000 2.422 190 G HA2 -0.146 3.815 3.960 0.001 0.000 0.218 190 G HA3 -0.146 3.815 3.960 0.001 0.000 0.218 190 G C 1.183 176.127 174.900 0.073 0.000 1.140 190 G CA 1.470 46.614 45.100 0.073 0.000 0.775 190 G HN 0.663 nan 8.290 nan 0.000 0.545 191 N N 0.618 119.348 118.700 0.049 0.000 2.106 191 N HA -0.017 4.723 4.740 0.001 0.000 0.188 191 N C 2.099 177.539 175.510 -0.116 0.000 1.029 191 N CA 0.834 53.850 53.050 -0.056 0.000 0.848 191 N CB -0.275 37.990 38.487 -0.370 0.000 1.007 191 N HN 0.349 nan 8.380 nan 0.000 0.423 192 I N 0.073 120.535 120.570 -0.181 0.000 2.394 192 I HA -0.224 3.946 4.170 0.001 0.000 0.251 192 I C 1.320 177.444 176.117 0.011 0.000 1.136 192 I CA 1.116 62.311 61.300 -0.175 0.000 1.425 192 I CB -0.252 37.642 38.000 -0.176 0.000 1.079 192 I HN 0.105 nan 8.210 nan 0.000 0.425 193 T N 1.064 115.637 114.554 0.033 0.000 2.737 193 T HA -0.099 4.251 4.350 0.001 0.000 0.265 193 T C 1.937 176.710 174.700 0.122 0.000 1.038 193 T CA 1.411 63.570 62.100 0.098 0.000 1.144 193 T CB -0.333 68.577 68.868 0.071 0.000 0.866 193 T HN 0.552 nan 8.240 nan 0.000 0.434 194 A N 0.991 123.858 122.820 0.078 0.000 1.898 194 A HA -0.124 4.196 4.320 0.001 0.000 0.216 194 A C 1.984 179.554 177.584 -0.024 0.000 1.181 194 A CA 1.664 53.710 52.037 0.015 0.000 0.620 194 A CB -0.864 18.137 19.000 0.002 0.000 0.819 194 A HN 0.502 nan 8.150 nan 0.000 0.442 195 H N -1.843 117.150 119.070 -0.128 0.000 2.319 195 H HA -0.186 4.370 4.556 0.001 0.000 0.299 195 H C 1.805 177.155 175.328 0.036 0.000 1.092 195 H CA 1.883 57.827 56.048 -0.172 0.000 1.302 195 H CB -0.324 29.336 29.762 -0.170 0.000 1.373 195 H HN 0.750 nan 8.280 nan 0.000 0.497 196 W N 0.589 121.947 121.300 0.096 0.000 2.363 196 W HA -0.208 4.453 4.660 0.001 0.000 0.296 196 W C 1.703 178.264 176.519 0.070 0.000 1.212 196 W CA 1.028 58.442 57.345 0.114 0.000 1.260 196 W CB -0.112 29.379 29.460 0.051 0.000 1.131 196 W HN 0.243 nan 8.180 nan 0.000 0.530 197 M N 0.395 119.965 119.600 -0.050 0.000 2.117 197 M HA -0.122 4.358 4.480 0.001 0.000 0.262 197 M C 2.451 178.619 176.300 -0.220 0.000 1.065 197 M CA 2.139 57.341 55.300 -0.164 0.000 1.114 197 M CB -1.170 31.381 32.600 -0.083 0.000 1.361 197 M HN 0.007 nan 8.290 nan 0.000 0.408 198 G N -0.870 107.735 108.800 -0.325 0.000 2.421 198 G HA2 -0.228 3.733 3.960 0.001 0.000 0.216 198 G HA3 -0.228 3.733 3.960 0.001 0.000 0.216 198 G C 1.242 176.000 174.900 -0.237 0.000 1.171 198 G CA 0.810 45.608 45.100 -0.503 0.000 0.775 198 G HN 0.411 nan 8.290 nan 0.000 0.543 199 Y N 0.828 121.012 120.300 -0.194 0.000 2.181 199 Y HA -0.052 4.499 4.550 0.001 0.000 0.288 199 Y C 3.021 178.791 175.900 -0.217 0.000 1.146 199 Y CA 1.492 59.502 58.100 -0.151 0.000 1.164 199 Y CB 0.034 38.398 38.460 -0.160 0.000 0.982 199 Y HN 0.081 nan 8.280 nan 0.000 0.515 200 K N -0.137 120.052 120.400 -0.351 0.000 2.057 200 K HA -0.175 4.145 4.320 0.001 0.000 0.207 200 K C 2.370 178.954 176.600 -0.027 0.000 1.049 200 K CA 1.036 57.133 56.287 -0.316 0.000 0.931 200 K CB -0.354 31.831 32.500 -0.526 0.000 0.714 200 K HN 0.278 nan 8.250 nan 0.000 0.440 201 A N 0.666 123.499 122.820 0.022 0.000 1.877 201 A HA -0.192 4.128 4.320 0.001 0.000 0.216 201 A C 1.954 179.650 177.584 0.187 0.000 1.186 201 A CA 1.326 53.435 52.037 0.121 0.000 0.620 201 A CB -0.723 18.406 19.000 0.214 0.000 0.822 201 A HN 0.270 nan 8.150 nan 0.000 0.443 202 Y N -0.582 119.750 120.300 0.054 0.000 2.352 202 Y HA -0.139 4.412 4.550 0.001 0.000 0.292 202 Y C 2.355 178.268 175.900 0.022 0.000 1.136 202 Y CA 1.350 59.436 58.100 -0.024 0.000 1.227 202 Y CB -0.707 37.776 38.460 0.038 0.000 0.991 202 Y HN 0.674 nan 8.280 nan 0.000 0.545 203 H N -0.618 118.508 119.070 0.093 0.000 2.326 203 H HA -0.050 4.507 4.556 0.001 0.000 0.301 203 H C 2.205 177.515 175.328 -0.030 0.000 1.081 203 H CA 1.717 57.775 56.048 0.016 0.000 1.334 203 H CB -0.296 29.463 29.762 -0.006 0.000 1.385 203 H HN 0.174 nan 8.280 nan 0.000 0.504 204 A N 0.444 123.215 122.820 -0.080 0.000 1.933 204 A HA -0.116 4.205 4.320 0.001 0.000 0.218 204 A C 2.316 179.807 177.584 -0.155 0.000 1.175 204 A CA 1.557 53.508 52.037 -0.142 0.000 0.628 204 A CB -0.892 18.079 19.000 -0.049 0.000 0.814 204 A HN 0.462 nan 8.150 nan 0.000 0.444 205 L N -1.034 120.106 121.223 -0.139 0.000 2.362 205 L HA 0.136 4.477 4.340 0.001 0.000 0.219 205 L C 1.724 178.461 176.870 -0.221 0.000 1.134 205 L CA 1.684 56.413 54.840 -0.186 0.000 0.807 205 L CB -0.406 41.497 42.059 -0.259 0.000 0.927 205 L HN 0.744 nan 8.230 nan 0.000 0.447 206 G N -1.329 107.335 108.800 -0.227 0.000 2.175 206 G HA2 -0.341 3.620 3.960 0.001 0.000 0.244 206 G HA3 -0.341 3.620 3.960 0.001 0.000 0.244 206 G C 1.315 176.101 174.900 -0.190 0.000 0.982 206 G CA 0.533 45.508 45.100 -0.207 0.000 0.641 206 G HN 0.405 nan 8.290 nan 0.000 0.527 207 K N 0.236 120.465 120.400 -0.286 0.000 2.366 207 K HA 0.424 4.745 4.320 0.001 0.000 0.198 207 K C 1.192 177.733 176.600 -0.098 0.000 1.044 207 K CA 0.939 57.044 56.287 -0.303 0.000 0.973 207 K CB 0.275 32.334 32.500 -0.734 0.000 0.767 207 K HN 0.642 nan 8.250 nan 0.000 0.475 208 A N 0.965 123.792 122.820 0.012 0.000 2.291 208 A HA 0.292 4.613 4.320 0.001 0.000 0.311 208 A C 0.159 177.862 177.584 0.199 0.000 1.224 208 A CA -0.574 51.561 52.037 0.163 0.000 0.821 208 A CB 1.165 20.349 19.000 0.308 0.000 1.172 208 A HN -0.110 nan 8.150 nan 0.000 0.494 209 K N 0.878 121.355 120.400 0.128 0.000 2.116 209 K HA -0.018 4.302 4.320 0.001 0.000 0.203 209 K C 1.126 177.833 176.600 0.179 0.000 1.052 209 K CA 1.502 57.869 56.287 0.134 0.000 0.952 209 K CB -0.010 32.523 32.500 0.056 0.000 0.729 209 K HN 0.867 nan 8.250 nan 0.000 0.446 210 R N -0.867 119.672 120.500 0.066 0.000 2.923 210 R HA 0.571 4.911 4.340 0.001 0.000 0.252 210 R C -0.934 175.283 176.300 -0.139 0.000 1.130 210 R CA -0.824 55.244 56.100 -0.053 0.000 1.043 210 R CB 0.746 30.990 30.300 -0.093 0.000 1.205 210 R HN -0.148 nan 8.270 nan 0.000 0.495 211 L N 1.628 122.731 121.223 -0.201 0.000 2.341 211 L HA 0.558 4.898 4.340 0.001 0.000 0.278 211 L C -2.080 174.727 176.870 -0.104 0.000 1.005 211 L CA -2.265 52.487 54.840 -0.147 0.000 0.818 211 L CB 2.183 44.195 42.059 -0.077 0.000 1.259 211 L HN 0.622 nan 8.230 nan 0.000 0.418 212 P HA 0.259 nan 4.420 nan 0.000 0.278 212 P C -1.150 176.091 177.300 -0.099 0.000 1.258 212 P CA -0.704 62.271 63.100 -0.207 0.000 0.811 212 P CB 0.913 32.386 31.700 -0.379 0.000 1.063 213 R N 1.461 121.873 120.500 -0.145 0.000 2.221 213 R HA 0.381 4.721 4.340 0.001 0.000 0.327 213 R C 0.248 176.528 176.300 -0.034 0.000 1.033 213 R CA -0.673 55.353 56.100 -0.123 0.000 0.887 213 R CB 0.439 30.683 30.300 -0.092 0.000 1.057 213 R HN 0.431 nan 8.270 nan 0.000 0.455 214 M N 4.466 123.987 119.600 -0.131 0.000 2.188 214 M HA 0.194 4.674 4.480 0.001 0.000 0.354 214 M C -0.298 175.947 176.300 -0.092 0.000 1.342 214 M CA -0.036 55.221 55.300 -0.071 0.000 1.117 214 M CB 0.427 32.931 32.600 -0.160 0.000 1.670 214 M HN 0.450 nan 8.290 nan 0.000 0.466 215 L N 3.273 124.477 121.223 -0.031 0.000 2.337 215 L HA 0.523 4.863 4.340 0.001 0.000 0.269 215 L C 0.696 177.328 176.870 -0.397 0.000 1.018 215 L CA -0.680 54.046 54.840 -0.190 0.000 0.876 215 L CB 1.068 43.182 42.059 0.092 0.000 1.236 215 L HN 0.794 nan 8.230 nan 0.000 0.436 216 G N 2.095 110.552 108.800 -0.572 0.000 2.377 216 G HA2 0.664 4.625 3.960 0.001 0.000 0.299 216 G HA3 0.664 4.625 3.960 0.001 0.000 0.299 216 G C -1.120 173.297 174.900 -0.805 0.000 1.150 216 G CA -0.174 44.636 45.100 -0.484 0.000 0.847 216 G HN 0.277 nan 8.290 nan 0.000 0.501 217 F N -0.165 119.747 119.950 -0.063 0.000 2.556 217 F HA 0.469 4.996 4.527 0.001 0.000 0.314 217 F C 0.345 176.116 175.800 -0.050 0.000 1.106 217 F CA -0.743 57.228 58.000 -0.049 0.000 0.911 217 F CB 2.480 41.464 39.000 -0.026 0.000 1.190 217 F HN 0.282 nan 8.300 nan 0.000 0.448 218 Q N 1.356 121.220 119.800 0.107 0.000 2.399 218 Q HA 0.773 5.113 4.340 0.001 0.000 0.276 218 Q C -0.791 175.244 176.000 0.058 0.000 1.098 218 Q CA -1.443 54.385 55.803 0.042 0.000 0.827 218 Q CB 2.754 31.473 28.738 -0.031 0.000 1.386 218 Q HN 0.779 nan 8.270 nan 0.000 0.443 219 A N 0.714 123.556 122.820 0.036 0.000 2.462 219 A HA 0.410 4.731 4.320 0.001 0.000 0.243 219 A C 1.051 178.645 177.584 0.017 0.000 1.076 219 A CA 0.566 52.621 52.037 0.030 0.000 0.773 219 A CB 0.314 19.325 19.000 0.019 0.000 1.010 219 A HN 0.929 nan 8.150 nan 0.000 0.493 220 A N 2.583 125.414 122.820 0.018 0.000 1.948 220 A HA -0.024 4.297 4.320 0.001 0.000 0.220 220 A C 2.054 179.640 177.584 0.003 0.000 1.177 220 A CA 2.254 54.297 52.037 0.010 0.000 0.636 220 A CB -0.994 18.011 19.000 0.009 0.000 0.815 220 A HN 1.499 nan 8.150 nan 0.000 0.449 221 G N -1.963 106.839 108.800 0.003 0.000 2.848 221 G HA2 0.352 4.312 3.960 0.001 0.000 0.208 221 G HA3 0.352 4.312 3.960 0.001 0.000 0.208 221 G C 0.479 175.378 174.900 -0.001 0.000 1.152 221 G CA 0.883 45.984 45.100 0.001 0.000 0.789 221 G HN 1.228 nan 8.290 nan 0.000 0.531 222 A N -0.243 122.574 122.820 -0.005 0.000 3.453 222 A HA 0.703 5.023 4.320 0.001 0.000 0.262 222 A C 0.281 177.848 177.584 -0.028 0.000 1.026 222 A CA 0.298 52.328 52.037 -0.012 0.000 0.938 222 A CB 0.291 19.286 19.000 -0.009 0.000 1.246 222 A HN 0.720 nan 8.150 nan 0.000 0.546 223 A N 1.848 124.648 122.820 -0.032 0.000 3.219 223 A HA 0.623 4.944 4.320 0.001 0.000 0.314 223 A C -1.165 176.366 177.584 -0.089 0.000 1.081 223 A CA -0.997 51.004 52.037 -0.060 0.000 0.995 223 A CB 0.042 19.019 19.000 -0.037 0.000 1.067 223 A HN 0.357 nan 8.150 nan 0.000 0.533 224 P HA -0.175 nan 4.420 nan 0.000 0.216 224 P C 1.273 178.377 177.300 -0.327 0.000 1.150 224 P CA 0.952 63.964 63.100 -0.146 0.000 0.837 224 P CB 0.168 31.789 31.700 -0.132 0.000 0.786 225 L N -1.170 119.779 121.223 -0.458 0.000 2.478 225 L HA -0.030 4.311 4.340 0.001 0.000 0.223 225 L C 2.440 179.160 176.870 -0.251 0.000 1.140 225 L CA 0.468 55.004 54.840 -0.506 0.000 0.842 225 L CB -0.290 41.447 42.059 -0.537 0.000 0.953 225 L HN -0.157 nan 8.230 nan 0.000 0.452 226 V N -0.784 119.030 119.914 -0.167 0.000 2.575 226 V HA -0.109 4.012 4.120 0.001 0.000 0.242 226 V C 2.090 178.153 176.094 -0.052 0.000 1.045 226 V CA 0.841 63.081 62.300 -0.100 0.000 1.065 226 V CB -0.020 31.761 31.823 -0.070 0.000 0.717 226 V HN 0.283 nan 8.190 nan 0.000 0.467 227 L N 0.814 122.016 121.223 -0.035 0.000 2.291 227 L HA 0.162 4.502 4.340 0.001 0.000 0.214 227 L C 1.816 178.716 176.870 0.051 0.000 1.120 227 L CA 1.192 56.038 54.840 0.009 0.000 0.799 227 L CB -0.682 41.389 42.059 0.021 0.000 0.925 227 L HN 0.598 nan 8.230 nan 0.000 0.446 228 G N 1.125 109.969 108.800 0.075 0.000 2.147 228 G HA2 -0.279 3.681 3.960 0.001 0.000 0.244 228 G HA3 -0.279 3.681 3.960 0.001 0.000 0.244 228 G C 0.085 175.177 174.900 0.319 0.000 1.005 228 G CA 0.429 45.647 45.100 0.197 0.000 0.713 228 G HN 0.549 nan 8.290 nan 0.000 0.515 229 R N -1.398 119.314 120.500 0.352 0.000 2.663 229 R HA 0.682 5.023 4.340 0.001 0.000 0.267 229 R C -3.142 173.405 176.300 0.410 0.000 1.038 229 R CA -1.859 54.448 56.100 0.345 0.000 0.886 229 R CB 1.062 31.452 30.300 0.150 0.000 1.249 229 R HN 0.074 nan 8.270 nan 0.000 0.463 230 P HA 0.061 nan 4.420 nan 0.000 0.272 230 P C -0.618 176.772 177.300 0.150 0.000 1.230 230 P CA -0.385 62.899 63.100 0.306 0.000 0.788 230 P CB 0.877 32.701 31.700 0.207 0.000 0.949 231 V N 3.423 123.401 119.914 0.108 0.000 2.350 231 V HA 0.088 4.209 4.120 0.001 0.000 0.285 231 V C 1.368 177.487 176.094 0.042 0.000 1.014 231 V CA -0.192 62.142 62.300 0.057 0.000 0.831 231 V CB 1.109 32.951 31.823 0.032 0.000 1.000 231 V HN 0.495 nan 8.190 nan 0.000 0.433 232 E N 3.310 123.530 120.200 0.033 0.000 2.152 232 E HA -0.016 4.334 4.350 0.001 0.000 0.192 232 E C 0.688 177.294 176.600 0.010 0.000 0.983 232 E CA 0.725 57.137 56.400 0.020 0.000 0.818 232 E CB 0.149 29.860 29.700 0.018 0.000 0.758 232 E HN 0.411 nan 8.360 nan 0.000 0.467 233 R N 1.461 121.968 120.500 0.011 0.000 3.057 233 R HA 0.277 4.618 4.340 0.001 0.000 0.291 233 R C -2.258 174.044 176.300 0.004 0.000 1.394 233 R CA -1.808 54.296 56.100 0.006 0.000 1.630 233 R CB 0.230 30.535 30.300 0.008 0.000 1.268 233 R HN 0.103 nan 8.270 nan 0.000 0.621 234 P HA 0.236 nan 4.420 nan 0.000 0.271 234 P C -0.425 176.874 177.300 -0.003 0.000 1.218 234 P CA -0.057 63.042 63.100 -0.002 0.000 0.780 234 P CB 1.233 32.930 31.700 -0.005 0.000 0.901 235 E N 0.209 120.407 120.200 -0.002 0.000 2.378 235 E HA 0.610 4.961 4.350 0.001 0.000 0.283 235 E C -1.737 174.861 176.600 -0.004 0.000 0.979 235 E CA -0.452 55.946 56.400 -0.004 0.000 0.795 235 E CB 1.508 31.206 29.700 -0.003 0.000 1.221 235 E HN 0.542 nan 8.360 nan 0.000 0.428 236 T N 3.209 117.759 114.554 -0.006 0.000 2.983 236 T HA 0.167 4.518 4.350 0.001 0.000 0.357 236 T C -0.108 174.583 174.700 -0.014 0.000 1.830 236 T CA -0.498 61.597 62.100 -0.007 0.000 1.080 236 T CB 0.145 69.012 68.868 -0.002 0.000 1.675 236 T HN 0.457 nan 8.240 nan 0.000 0.497 237 L N 1.976 123.185 121.223 -0.024 0.000 2.376 237 L HA 0.258 4.598 4.340 0.001 0.000 0.219 237 L C 1.961 178.805 176.870 -0.042 0.000 1.133 237 L CA 1.043 55.859 54.840 -0.040 0.000 0.816 237 L CB -0.291 41.731 42.059 -0.062 0.000 0.933 237 L HN 0.781 nan 8.230 nan 0.000 0.449 238 A N -0.324 122.480 122.820 -0.026 0.000 3.037 238 A HA 0.181 4.502 4.320 0.001 0.000 0.272 238 A C 1.477 179.065 177.584 0.007 0.000 1.723 238 A CA -0.110 51.922 52.037 -0.010 0.000 1.413 238 A CB -0.478 18.527 19.000 0.009 0.000 1.112 238 A HN 0.246 nan 8.150 nan 0.000 0.606 239 T N 1.333 115.889 114.554 0.004 0.000 2.649 239 T HA -0.320 4.031 4.350 0.001 0.000 0.268 239 T C 2.198 176.916 174.700 0.031 0.000 1.036 239 T CA 2.314 64.422 62.100 0.014 0.000 1.157 239 T CB -0.217 68.660 68.868 0.013 0.000 0.861 239 T HN 0.850 nan 8.240 nan 0.000 0.445 240 A N 1.179 124.026 122.820 0.044 0.000 2.070 240 A HA 0.029 4.349 4.320 0.001 0.000 0.220 240 A C 1.988 179.611 177.584 0.066 0.000 1.159 240 A CA 1.306 53.383 52.037 0.065 0.000 0.656 240 A CB -0.773 18.283 19.000 0.093 0.000 0.800 240 A HN 0.803 nan 8.150 nan 0.000 0.453 241 I N -4.720 115.879 120.570 0.049 0.000 3.856 241 I HA 0.370 4.541 4.170 0.001 0.000 0.330 241 I C 0.691 176.818 176.117 0.017 0.000 1.546 241 I CA -0.449 60.873 61.300 0.037 0.000 1.132 241 I CB 0.186 38.208 38.000 0.037 0.000 1.157 241 I HN 0.036 nan 8.210 nan 0.000 0.440 242 R N 2.834 123.344 120.500 0.016 0.000 3.710 242 R HA 0.356 4.697 4.340 0.001 0.000 0.201 242 R C -0.927 175.373 176.300 -0.001 0.000 1.641 242 R CA -0.064 56.039 56.100 0.005 0.000 1.390 242 R CB 0.045 30.348 30.300 0.005 0.000 1.341 242 R HN 0.299 nan 8.270 nan 0.000 0.728 243 I N 1.614 122.182 120.570 -0.004 0.000 2.447 243 I HA 0.228 4.399 4.170 0.001 0.000 0.287 243 I C 1.053 177.166 176.117 -0.007 0.000 1.023 243 I CA -0.564 60.733 61.300 -0.005 0.000 1.083 243 I CB 1.636 39.637 38.000 0.003 0.000 1.245 243 I HN 0.496 nan 8.210 nan 0.000 0.434 244 G N 4.625 113.429 108.800 0.006 0.000 2.744 244 G HA2 -0.037 3.924 3.960 0.001 0.000 0.211 244 G HA3 -0.037 3.924 3.960 0.001 0.000 0.211 244 G C 0.603 175.555 174.900 0.086 0.000 1.146 244 G CA 0.148 45.265 45.100 0.029 0.000 0.787 244 G HN 0.526 nan 8.290 nan 0.000 0.534 245 N N 0.965 119.724 118.700 0.099 0.000 2.727 245 N HA 0.246 4.987 4.740 0.001 0.000 0.252 245 N C -2.948 172.674 175.510 0.186 0.000 1.283 245 N CA -0.958 52.213 53.050 0.203 0.000 0.782 245 N CB 2.048 40.629 38.487 0.155 0.000 1.199 245 N HN -0.002 nan 8.380 nan 0.000 0.520 246 P HA -0.006 nan 4.420 nan 0.000 0.261 246 P C 0.691 178.100 177.300 0.183 0.000 1.183 246 P CA 0.051 63.209 63.100 0.097 0.000 0.761 246 P CB 0.949 32.610 31.700 -0.064 0.000 0.785 247 A N 3.934 126.827 122.820 0.122 0.000 1.933 247 A HA -0.100 4.221 4.320 0.001 0.000 0.218 247 A C 1.663 179.323 177.584 0.128 0.000 1.175 247 A CA 1.351 53.458 52.037 0.117 0.000 0.628 247 A CB -0.695 18.356 19.000 0.085 0.000 0.814 247 A HN 0.548 nan 8.150 nan 0.000 0.444 248 S N -0.601 115.167 115.700 0.114 0.000 2.577 248 S HA 0.076 4.547 4.470 0.001 0.000 0.239 248 S C 0.628 175.317 174.600 0.150 0.000 1.236 248 S CA -0.754 57.512 58.200 0.111 0.000 1.233 248 S CB -0.353 62.889 63.200 0.071 0.000 0.908 248 S HN 0.623 nan 8.310 nan 0.000 0.493 249 W N 2.737 124.038 121.300 0.002 0.000 2.315 249 W HA -0.256 4.404 4.660 0.001 0.000 0.323 249 W C 1.906 178.420 176.519 -0.009 0.000 1.233 249 W CA 1.917 59.258 57.345 -0.006 0.000 1.267 249 W CB -0.707 28.749 29.460 -0.006 0.000 1.160 249 W HN 0.526 nan 8.180 nan 0.000 0.474 250 Q N -0.335 119.687 119.800 0.371 0.000 2.096 250 Q HA -0.136 4.205 4.340 0.001 0.000 0.204 250 Q C 2.379 178.466 176.000 0.144 0.000 0.982 250 Q CA 2.473 58.416 55.803 0.232 0.000 0.850 250 Q CB -0.904 27.911 28.738 0.129 0.000 0.901 250 Q HN 0.244 nan 8.270 nan 0.000 0.422 251 G N 0.192 109.061 108.800 0.116 0.000 2.442 251 G HA2 -0.271 3.689 3.960 0.001 0.000 0.219 251 G HA3 -0.271 3.689 3.960 0.001 0.000 0.219 251 G C 1.427 176.357 174.900 0.049 0.000 1.141 251 G CA 0.929 46.081 45.100 0.086 0.000 0.763 251 G HN 0.514 nan 8.290 nan 0.000 0.554 252 A N 0.152 122.979 122.820 0.011 0.000 1.873 252 A HA 0.087 4.407 4.320 0.001 0.000 0.215 252 A C 2.601 180.130 177.584 -0.091 0.000 1.186 252 A CA 1.808 53.801 52.037 -0.073 0.000 0.616 252 A CB -0.675 18.233 19.000 -0.153 0.000 0.823 252 A HN 0.262 nan 8.150 nan 0.000 0.442 253 V N 0.091 119.983 119.914 -0.036 0.000 2.407 253 V HA -0.273 3.847 4.120 0.001 0.000 0.248 253 V C 2.646 178.712 176.094 -0.046 0.000 1.055 253 V CA 2.245 64.531 62.300 -0.024 0.000 1.049 253 V CB -0.859 31.018 31.823 0.090 0.000 0.662 253 V HN 0.504 nan 8.190 nan 0.000 0.455 254 R N -0.019 120.475 120.500 -0.010 0.000 2.066 254 R HA -0.080 4.261 4.340 0.001 0.000 0.232 254 R C 2.507 178.721 176.300 -0.143 0.000 1.131 254 R CA 1.415 57.508 56.100 -0.012 0.000 0.955 254 R CB -0.625 29.721 30.300 0.076 0.000 0.851 254 R HN 0.526 nan 8.270 nan 0.000 0.432 255 A N 1.782 124.494 122.820 -0.180 0.000 1.865 255 A HA -0.257 4.063 4.320 0.001 0.000 0.217 255 A C 2.093 179.279 177.584 -0.663 0.000 1.191 255 A CA 1.755 53.476 52.037 -0.527 0.000 0.623 255 A CB -0.502 18.382 19.000 -0.193 0.000 0.826 255 A HN 0.265 nan 8.150 nan 0.000 0.444 256 K N -0.236 119.940 120.400 -0.374 0.000 2.009 256 K HA -0.233 4.088 4.320 0.001 0.000 0.210 256 K C 1.984 178.393 176.600 -0.319 0.000 1.049 256 K CA 1.936 58.027 56.287 -0.326 0.000 0.929 256 K CB -0.262 32.103 32.500 -0.225 0.000 0.714 256 K HN 0.656 nan 8.250 nan 0.000 0.440 257 E N 0.329 120.384 120.200 -0.241 0.000 2.031 257 E HA -0.190 4.160 4.350 0.001 0.000 0.193 257 E C 2.107 178.585 176.600 -0.204 0.000 0.994 257 E CA 1.477 57.772 56.400 -0.174 0.000 0.800 257 E CB -0.046 29.598 29.700 -0.094 0.000 0.752 257 E HN 0.431 nan 8.360 nan 0.000 0.447 258 E N 0.624 120.678 120.200 -0.245 0.000 2.110 258 E HA -0.149 4.202 4.350 0.001 0.000 0.193 258 E C 2.162 178.566 176.600 -0.326 0.000 0.988 258 E CA 1.408 57.716 56.400 -0.153 0.000 0.804 258 E CB -0.052 29.708 29.700 0.100 0.000 0.745 258 E HN 0.172 nan 8.360 nan 0.000 0.458 259 S N -0.589 114.596 115.700 -0.859 0.000 2.562 259 S HA 0.106 4.576 4.470 0.001 0.000 0.221 259 S C 1.573 175.953 174.600 -0.367 0.000 0.975 259 S CA 0.380 58.057 58.200 -0.873 0.000 0.918 259 S CB 0.319 62.736 63.200 -1.306 0.000 0.772 259 S HN 0.351 nan 8.310 nan 0.000 0.531 260 G N 0.429 109.063 108.800 -0.277 0.000 2.198 260 G HA2 -0.063 3.898 3.960 0.001 0.000 0.257 260 G HA3 -0.063 3.898 3.960 0.001 0.000 0.257 260 G C 0.412 175.227 174.900 -0.142 0.000 1.042 260 G CA 0.123 45.128 45.100 -0.158 0.000 0.791 260 G HN 1.041 nan 8.290 nan 0.000 0.502 261 G N -1.722 106.959 108.800 -0.197 0.000 2.782 261 G HA2 0.985 4.945 3.960 0.001 0.000 0.201 261 G HA3 0.985 4.945 3.960 0.001 0.000 0.201 261 G C 0.110 174.919 174.900 -0.151 0.000 1.374 261 G CA 0.565 45.575 45.100 -0.149 0.000 1.039 261 G HN 1.753 nan 8.290 nan 0.000 0.576 262 V N -3.258 116.543 119.914 -0.189 0.000 3.232 262 V HA 0.759 4.880 4.120 0.001 0.000 0.303 262 V C -1.298 174.598 176.094 -0.329 0.000 1.311 262 V CA -1.105 61.065 62.300 -0.216 0.000 1.061 262 V CB 1.861 33.580 31.823 -0.175 0.000 1.085 262 V HN 0.641 nan 8.190 nan 0.000 0.447 263 I N 1.435 121.822 120.570 -0.304 0.000 2.517 263 I HA 0.581 4.752 4.170 0.001 0.000 0.280 263 I C -0.308 175.644 176.117 -0.275 0.000 1.061 263 I CA -0.011 61.077 61.300 -0.353 0.000 1.091 263 I CB 1.680 39.513 38.000 -0.278 0.000 1.205 263 I HN 0.820 nan 8.210 nan 0.000 0.459 264 E N 3.326 123.333 120.200 -0.320 0.000 2.370 264 E HA 0.843 5.193 4.350 0.001 0.000 0.259 264 E C -0.743 175.885 176.600 0.047 0.000 0.947 264 E CA -0.959 55.385 56.400 -0.093 0.000 0.809 264 E CB 2.375 32.077 29.700 0.003 0.000 1.300 264 E HN 0.576 nan 8.360 nan 0.000 0.419 265 A N 0.510 123.383 122.820 0.089 0.000 2.340 265 A HA 0.681 5.002 4.320 0.001 0.000 0.331 265 A C -0.812 176.845 177.584 0.121 0.000 1.140 265 A CA -0.613 51.482 52.037 0.098 0.000 0.801 265 A CB 0.895 19.916 19.000 0.035 0.000 1.234 265 A HN 0.337 nan 8.150 nan 0.000 0.469 266 V N -0.427 119.545 119.914 0.097 0.000 2.789 266 V HA 0.836 4.956 4.120 0.001 0.000 0.311 266 V C 0.138 176.251 176.094 0.032 0.000 1.073 266 V CA -0.127 62.204 62.300 0.051 0.000 0.921 266 V CB 0.953 32.792 31.823 0.026 0.000 1.009 266 V HN 1.236 nan 8.190 nan 0.000 0.426 267 T N -0.828 113.734 114.554 0.013 0.000 2.828 267 T HA 0.275 4.625 4.350 0.001 0.000 0.290 267 T C 0.591 175.301 174.700 0.016 0.000 1.019 267 T CA 0.253 62.359 62.100 0.009 0.000 1.031 267 T CB 1.008 69.874 68.868 -0.003 0.000 1.001 267 T HN 0.701 nan 8.240 nan 0.000 0.531 268 D N 0.241 120.648 120.400 0.011 0.000 2.144 268 D HA -0.062 4.578 4.640 0.001 0.000 0.199 268 D C 2.052 178.367 176.300 0.024 0.000 0.984 268 D CA 1.298 55.305 54.000 0.011 0.000 0.834 268 D CB -0.094 40.706 40.800 -0.001 0.000 0.955 268 D HN 0.781 nan 8.370 nan 0.000 0.465 269 E N 0.347 120.561 120.200 0.023 0.000 2.077 269 E HA -0.166 4.184 4.350 0.001 0.000 0.193 269 E C 1.967 178.611 176.600 0.073 0.000 0.989 269 E CA 0.821 57.245 56.400 0.041 0.000 0.800 269 E CB -0.027 29.682 29.700 0.015 0.000 0.746 269 E HN 0.405 nan 8.360 nan 0.000 0.452 270 E N 0.440 120.663 120.200 0.038 0.000 2.106 270 E HA -0.152 4.198 4.350 0.001 0.000 0.192 270 E C 2.104 178.787 176.600 0.137 0.000 0.984 270 E CA 0.699 57.126 56.400 0.045 0.000 0.806 270 E CB -0.004 29.689 29.700 -0.011 0.000 0.750 270 E HN 0.278 nan 8.360 nan 0.000 0.458 271 I N 0.491 121.122 120.570 0.102 0.000 2.252 271 I HA -0.245 3.925 4.170 0.001 0.000 0.245 271 I C 2.107 178.323 176.117 0.165 0.000 1.102 271 I CA 0.528 61.898 61.300 0.116 0.000 1.385 271 I CB -0.076 37.958 38.000 0.056 0.000 1.064 271 I HN 0.132 nan 8.210 nan 0.000 0.414 272 L N 0.033 121.331 121.223 0.126 0.000 2.046 272 L HA -0.226 4.115 4.340 0.001 0.000 0.208 272 L C 2.304 179.327 176.870 0.255 0.000 1.077 272 L CA 1.834 56.760 54.840 0.142 0.000 0.747 272 L CB -1.087 41.021 42.059 0.082 0.000 0.896 272 L HN 0.172 nan 8.230 nan 0.000 0.432 273 F N 0.200 120.209 119.950 0.099 0.000 2.075 273 F HA -0.229 4.298 4.527 0.001 0.000 0.297 273 F C 2.352 178.262 175.800 0.182 0.000 1.113 273 F CA 1.604 59.650 58.000 0.077 0.000 1.218 273 F CB -0.418 38.550 39.000 -0.052 0.000 0.984 273 F HN 0.056 nan 8.300 nan 0.000 0.472 274 A N -0.677 122.424 122.820 0.469 0.000 1.933 274 A HA -0.248 4.072 4.320 0.001 0.000 0.218 274 A C 2.106 179.902 177.584 0.354 0.000 1.175 274 A CA 1.638 53.983 52.037 0.513 0.000 0.628 274 A CB -1.697 17.576 19.000 0.454 0.000 0.814 274 A HN 0.676 nan 8.150 nan 0.000 0.444 275 Y N 0.661 121.052 120.300 0.151 0.000 2.097 275 Y HA -0.249 4.301 4.550 0.001 0.000 0.282 275 Y C 2.502 178.441 175.900 0.065 0.000 1.152 275 Y CA 2.257 60.421 58.100 0.107 0.000 1.136 275 Y CB -0.303 38.216 38.460 0.099 0.000 0.975 275 Y HN 0.260 nan 8.280 nan 0.000 0.498 276 R N -1.276 119.277 120.500 0.088 0.000 2.081 276 R HA -0.215 4.126 4.340 0.001 0.000 0.235 276 R C 2.206 178.404 176.300 -0.171 0.000 1.131 276 R CA 1.679 57.718 56.100 -0.102 0.000 0.960 276 R CB -0.989 29.256 30.300 -0.092 0.000 0.856 276 R HN 0.521 nan 8.270 nan 0.000 0.436 277 Y N 1.793 121.951 120.300 -0.237 0.000 2.128 277 Y HA -0.227 4.324 4.550 0.001 0.000 0.284 277 Y C 1.927 177.768 175.900 -0.097 0.000 1.154 277 Y CA 1.551 59.548 58.100 -0.173 0.000 1.149 277 Y CB -0.329 38.118 38.460 -0.021 0.000 0.976 277 Y HN -0.053 nan 8.280 nan 0.000 0.505 278 L N -0.351 120.769 121.223 -0.172 0.000 2.083 278 L HA -0.205 4.135 4.340 0.001 0.000 0.209 278 L C 2.777 179.463 176.870 -0.307 0.000 1.083 278 L CA 1.149 55.836 54.840 -0.256 0.000 0.752 278 L CB -0.923 41.088 42.059 -0.080 0.000 0.899 278 L HN 0.384 nan 8.230 nan 0.000 0.433 279 A N 0.184 122.836 122.820 -0.280 0.000 1.854 279 A HA -0.149 4.171 4.320 0.001 0.000 0.214 279 A C 2.361 179.787 177.584 -0.263 0.000 1.192 279 A CA 1.253 53.131 52.037 -0.266 0.000 0.611 279 A CB -0.360 18.446 19.000 -0.325 0.000 0.832 279 A HN 0.293 nan 8.150 nan 0.000 0.442 280 R N -0.772 119.563 120.500 -0.276 0.000 2.119 280 R HA 0.013 4.353 4.340 0.001 0.000 0.222 280 R C 1.635 177.781 176.300 -0.256 0.000 1.088 280 R CA 1.193 57.152 56.100 -0.235 0.000 0.984 280 R CB 0.012 30.194 30.300 -0.197 0.000 0.884 280 R HN 0.449 nan 8.270 nan 0.000 0.447 281 E N -0.127 119.836 120.200 -0.396 0.000 2.290 281 E HA 0.001 4.352 4.350 0.001 0.000 0.197 281 E C 1.352 177.732 176.600 -0.367 0.000 0.948 281 E CA 0.608 56.763 56.400 -0.409 0.000 0.895 281 E CB 0.479 29.804 29.700 -0.625 0.000 0.865 281 E HN 0.226 nan 8.360 nan 0.000 0.486 282 E N -0.162 119.785 120.200 -0.422 0.000 2.460 282 E HA 0.136 4.486 4.350 0.001 0.000 0.200 282 E C 0.878 177.357 176.600 -0.201 0.000 1.011 282 E CA 0.559 56.791 56.400 -0.280 0.000 0.912 282 E CB 0.957 30.488 29.700 -0.281 0.000 0.953 282 E HN 0.284 nan 8.360 nan 0.000 0.494 283 G N 2.160 110.838 108.800 -0.204 0.000 2.147 283 G HA2 -0.275 3.686 3.960 0.001 0.000 0.244 283 G HA3 -0.275 3.686 3.960 0.001 0.000 0.244 283 G C 0.194 175.022 174.900 -0.120 0.000 1.005 283 G CA 0.298 45.314 45.100 -0.140 0.000 0.713 283 G HN 0.235 nan 8.290 nan 0.000 0.515 284 I N 0.323 120.784 120.570 -0.182 0.000 2.355 284 I HA 0.445 4.615 4.170 0.001 0.000 0.288 284 I C -0.314 175.728 176.117 -0.124 0.000 0.999 284 I CA -1.094 60.061 61.300 -0.241 0.000 1.163 284 I CB 1.215 38.959 38.000 -0.427 0.000 1.316 284 I HN 0.034 nan 8.210 nan 0.000 0.454 285 F N 8.681 128.495 119.950 -0.227 0.000 2.334 285 F HA 0.502 5.029 4.527 0.001 0.000 0.367 285 F C 0.166 175.834 175.800 -0.220 0.000 1.115 285 F CA -1.498 56.364 58.000 -0.230 0.000 1.116 285 F CB 0.324 39.239 39.000 -0.142 0.000 1.230 285 F HN 0.577 nan 8.300 nan 0.000 0.484 286 C N 3.269 122.460 119.300 -0.183 0.000 2.913 286 C HA 0.646 5.107 4.460 0.001 0.000 0.322 286 C C 0.038 175.006 174.990 -0.036 0.000 1.292 286 C CA -0.990 57.943 59.018 -0.142 0.000 1.649 286 C CB 1.285 29.037 27.740 0.021 0.000 2.139 286 C HN 0.803 nan 8.230 nan 0.000 0.475 287 E N 1.528 121.740 120.200 0.020 0.000 2.404 287 E HA 0.135 4.486 4.350 0.001 0.000 0.261 287 E C -1.518 175.184 176.600 0.171 0.000 1.074 287 E CA -0.819 55.633 56.400 0.088 0.000 0.917 287 E CB 0.858 30.599 29.700 0.067 0.000 0.965 287 E HN 0.482 nan 8.360 nan 0.000 0.433 288 P HA -0.236 nan 4.420 nan 0.000 0.216 288 P C 0.848 178.181 177.300 0.056 0.000 1.153 288 P CA 1.756 64.842 63.100 -0.024 0.000 0.858 288 P CB 0.156 31.736 31.700 -0.200 0.000 0.789 289 A N -0.678 122.176 122.820 0.056 0.000 1.908 289 A HA -0.203 4.118 4.320 0.001 0.000 0.218 289 A C 2.327 179.970 177.584 0.099 0.000 1.181 289 A CA 2.312 54.392 52.037 0.073 0.000 0.627 289 A CB -1.568 17.480 19.000 0.080 0.000 0.818 289 A HN 0.148 nan 8.150 nan 0.000 0.445 290 S N 0.022 115.793 115.700 0.118 0.000 2.382 290 S HA -0.037 4.433 4.470 0.001 0.000 0.228 290 S C 2.246 176.915 174.600 0.115 0.000 1.027 290 S CA 1.096 59.370 58.200 0.124 0.000 0.991 290 S CB -0.492 62.791 63.200 0.139 0.000 0.823 290 S HN 0.825 nan 8.310 nan 0.000 0.469 291 A N 1.569 124.477 122.820 0.147 0.000 2.024 291 A HA 0.098 4.419 4.320 0.001 0.000 0.220 291 A C 2.301 179.950 177.584 0.109 0.000 1.164 291 A CA 1.523 53.659 52.037 0.164 0.000 0.643 291 A CB -0.934 18.236 19.000 0.282 0.000 0.806 291 A HN 0.516 nan 8.150 nan 0.000 0.451 292 A N -0.081 122.791 122.820 0.087 0.000 1.978 292 A HA 0.103 4.424 4.320 0.001 0.000 0.220 292 A C 2.440 180.012 177.584 -0.019 0.000 1.170 292 A CA 2.014 54.083 52.037 0.054 0.000 0.636 292 A CB -0.848 18.202 19.000 0.084 0.000 0.810 292 A HN 1.048 nan 8.150 nan 0.000 0.448 293 A N -1.115 121.717 122.820 0.020 0.000 1.898 293 A HA -0.078 4.243 4.320 0.001 0.000 0.216 293 A C 2.147 179.620 177.584 -0.185 0.000 1.181 293 A CA 2.142 54.173 52.037 -0.010 0.000 0.620 293 A CB -0.428 18.618 19.000 0.077 0.000 0.819 293 A HN 0.555 nan 8.150 nan 0.000 0.442 294 M N 0.097 119.630 119.600 -0.112 0.000 2.200 294 M HA 0.105 4.586 4.480 0.001 0.000 0.265 294 M C 2.086 178.265 176.300 -0.201 0.000 1.066 294 M CA 1.476 56.665 55.300 -0.186 0.000 1.127 294 M CB -0.601 31.960 32.600 -0.065 0.000 1.379 294 M HN 0.349 nan 8.290 nan 0.000 0.420 295 A N -0.417 122.371 122.820 -0.054 0.000 1.933 295 A HA 0.033 4.354 4.320 0.001 0.000 0.218 295 A C 2.336 179.760 177.584 -0.266 0.000 1.175 295 A CA 1.703 53.758 52.037 0.030 0.000 0.628 295 A CB -1.784 17.238 19.000 0.036 0.000 0.814 295 A HN 0.596 nan 8.150 nan 0.000 0.444 296 G N -0.612 107.743 108.800 -0.742 0.000 2.418 296 G HA2 -0.119 3.842 3.960 0.001 0.000 0.217 296 G HA3 -0.119 3.842 3.960 0.001 0.000 0.217 296 G C 1.484 175.815 174.900 -0.948 0.000 1.158 296 G CA 1.264 45.318 45.100 -1.743 0.000 0.771 296 G HN 0.329 nan 8.290 nan 0.000 0.545 297 V N 0.089 119.642 119.914 -0.602 0.000 2.427 297 V HA -0.057 4.063 4.120 0.001 0.000 0.248 297 V C 2.428 178.364 176.094 -0.264 0.000 1.051 297 V CA 1.319 63.403 62.300 -0.360 0.000 1.048 297 V CB -0.606 31.002 31.823 -0.359 0.000 0.666 297 V HN 0.398 nan 8.190 nan 0.000 0.456 298 F N 0.525 120.325 119.950 -0.251 0.000 2.126 298 F HA -0.228 4.299 4.527 0.001 0.000 0.299 298 F C 2.559 178.241 175.800 -0.197 0.000 1.096 298 F CA 2.060 59.931 58.000 -0.214 0.000 1.255 298 F CB -0.158 38.720 39.000 -0.203 0.000 0.997 298 F HN 0.043 nan 8.300 nan 0.000 0.479 299 K N 0.492 120.888 120.400 -0.007 0.000 2.009 299 K HA -0.226 4.095 4.320 0.001 0.000 0.210 299 K C 1.920 178.503 176.600 -0.029 0.000 1.049 299 K CA 1.559 57.823 56.287 -0.040 0.000 0.929 299 K CB -0.330 32.141 32.500 -0.050 0.000 0.714 299 K HN 0.120 nan 8.250 nan 0.000 0.440 300 L N 1.294 122.494 121.223 -0.037 0.000 2.141 300 L HA -0.107 4.234 4.340 0.001 0.000 0.209 300 L C 2.147 178.979 176.870 -0.062 0.000 1.094 300 L CA 1.232 56.052 54.840 -0.034 0.000 0.763 300 L CB -0.379 41.658 42.059 -0.036 0.000 0.908 300 L HN 0.236 nan 8.230 nan 0.000 0.437 301 L N -0.662 120.520 121.223 -0.067 0.000 2.027 301 L HA -0.199 4.141 4.340 0.001 0.000 0.206 301 L C 2.760 179.610 176.870 -0.034 0.000 1.074 301 L CA 1.376 56.182 54.840 -0.056 0.000 0.745 301 L CB -0.515 41.521 42.059 -0.039 0.000 0.898 301 L HN 0.343 nan 8.230 nan 0.000 0.433 302 R N 0.660 121.144 120.500 -0.027 0.000 2.120 302 R HA -0.172 4.169 4.340 0.001 0.000 0.234 302 R C 1.420 177.697 176.300 -0.038 0.000 1.123 302 R CA 1.617 57.692 56.100 -0.041 0.000 0.975 302 R CB -0.430 29.831 30.300 -0.065 0.000 0.866 302 R HN 0.391 nan 8.270 nan 0.000 0.446 303 E N 0.236 120.417 120.200 -0.033 0.000 2.489 303 E HA 0.105 4.455 4.350 0.001 0.000 0.193 303 E C 0.441 177.026 176.600 -0.024 0.000 1.057 303 E CA 0.238 56.622 56.400 -0.026 0.000 0.866 303 E CB 0.532 30.222 29.700 -0.016 0.000 0.916 303 E HN 0.652 nan 8.360 nan 0.000 0.500 304 G N 2.262 111.043 108.800 -0.030 0.000 2.258 304 G HA2 -0.360 3.600 3.960 0.001 0.000 0.274 304 G HA3 -0.360 3.600 3.960 0.001 0.000 0.274 304 G C 0.708 175.592 174.900 -0.027 0.000 1.021 304 G CA 0.342 45.425 45.100 -0.028 0.000 0.798 304 G HN 0.271 nan 8.290 nan 0.000 0.507 305 R N -1.028 119.449 120.500 -0.038 0.000 2.388 305 R HA 0.333 4.673 4.340 0.001 0.000 0.247 305 R C 0.530 176.787 176.300 -0.071 0.000 0.931 305 R CA -0.021 56.060 56.100 -0.031 0.000 1.082 305 R CB 0.215 30.505 30.300 -0.017 0.000 1.135 305 R HN 0.403 nan 8.270 nan 0.000 0.525 306 L N 1.482 122.633 121.223 -0.120 0.000 2.313 306 L HA 0.305 4.645 4.340 0.001 0.000 0.283 306 L C 0.458 177.308 176.870 -0.034 0.000 1.013 306 L CA -0.625 54.080 54.840 -0.225 0.000 0.816 306 L CB 1.566 43.410 42.059 -0.359 0.000 1.236 306 L HN 0.113 nan 8.230 nan 0.000 0.419 307 E N 4.523 124.799 120.200 0.127 0.000 2.414 307 E HA 0.261 4.612 4.350 0.001 0.000 0.263 307 E C -2.535 174.083 176.600 0.030 0.000 1.000 307 E CA -1.451 55.004 56.400 0.092 0.000 0.914 307 E CB -0.514 29.255 29.700 0.114 0.000 0.948 307 E HN 0.347 nan 8.360 nan 0.000 0.444 308 P HA 0.060 nan 4.420 nan 0.000 0.269 308 P C -0.107 177.172 177.300 -0.035 0.000 1.215 308 P CA 0.275 63.366 63.100 -0.015 0.000 0.780 308 P CB 0.598 32.292 31.700 -0.010 0.000 0.898 309 E N -2.091 118.090 120.200 -0.031 0.000 3.170 309 E HA -0.173 4.177 4.350 0.001 0.000 0.284 309 E C 0.094 176.633 176.600 -0.102 0.000 0.967 309 E CA 1.121 57.499 56.400 -0.038 0.000 0.919 309 E CB -2.352 27.330 29.700 -0.029 0.000 1.469 309 E HN 0.640 nan 8.360 nan 0.000 0.444 310 S N -0.859 114.764 115.700 -0.128 0.000 2.707 310 S HA 0.636 5.106 4.470 0.001 0.000 0.276 310 S C 0.312 174.953 174.600 0.067 0.000 1.179 310 S CA -0.449 57.577 58.200 -0.290 0.000 0.992 310 S CB 2.341 65.460 63.200 -0.134 0.000 1.030 310 S HN 0.017 nan 8.310 nan 0.000 0.554 311 T N 1.127 115.906 114.554 0.374 0.000 2.797 311 T HA 0.609 4.959 4.350 0.001 0.000 0.279 311 T C -1.024 173.915 174.700 0.398 0.000 0.991 311 T CA -0.511 61.843 62.100 0.424 0.000 0.979 311 T CB 1.171 70.293 68.868 0.422 0.000 0.943 311 T HN 0.546 nan 8.240 nan 0.000 0.444 312 V N 4.020 124.113 119.914 0.298 0.000 2.531 312 V HA 0.499 4.619 4.120 0.001 0.000 0.301 312 V C -0.320 175.868 176.094 0.157 0.000 1.034 312 V CA -0.779 61.654 62.300 0.222 0.000 0.865 312 V CB 1.895 33.778 31.823 0.100 0.000 0.995 312 V HN 0.682 nan 8.190 nan 0.000 0.424 313 V N 6.264 126.194 119.914 0.026 0.000 2.483 313 V HA 0.561 4.682 4.120 0.001 0.000 0.295 313 V C -0.538 175.406 176.094 -0.250 0.000 1.035 313 V CA -0.574 61.647 62.300 -0.131 0.000 0.896 313 V CB 1.705 33.316 31.823 -0.353 0.000 0.986 313 V HN 0.628 nan 8.190 nan 0.000 0.447 314 L N 3.448 124.617 121.223 -0.090 0.000 2.341 314 L HA 0.533 4.874 4.340 0.001 0.000 0.278 314 L C 0.370 177.294 176.870 0.091 0.000 1.005 314 L CA -0.031 54.812 54.840 0.006 0.000 0.818 314 L CB 1.958 44.022 42.059 0.009 0.000 1.259 314 L HN 0.543 nan 8.230 nan 0.000 0.418 315 T N 4.479 119.157 114.554 0.207 0.000 2.794 315 T HA 0.431 4.782 4.350 0.001 0.000 0.304 315 T C 0.187 174.977 174.700 0.150 0.000 0.973 315 T CA -0.262 61.985 62.100 0.244 0.000 0.972 315 T CB -0.127 68.938 68.868 0.329 0.000 0.952 315 T HN 0.276 nan 8.240 nan 0.000 0.509 316 L N 4.572 125.892 121.223 0.163 0.000 2.334 316 L HA 0.184 4.525 4.340 0.001 0.000 0.286 316 L C 2.167 179.175 176.870 0.230 0.000 1.108 316 L CA -0.544 54.394 54.840 0.163 0.000 0.875 316 L CB 0.251 42.389 42.059 0.131 0.000 1.246 316 L HN 0.770 nan 8.230 nan 0.000 0.439 317 T N -0.743 113.936 114.554 0.208 0.000 2.759 317 T HA -0.031 4.319 4.350 0.001 0.000 0.269 317 T C 0.888 175.802 174.700 0.357 0.000 1.042 317 T CA 0.831 63.131 62.100 0.333 0.000 1.140 317 T CB 0.019 69.097 68.868 0.349 0.000 0.864 317 T HN 0.612 nan 8.240 nan 0.000 0.455 318 G N -0.671 108.274 108.800 0.240 0.000 2.672 318 G HA2 0.504 4.464 3.960 0.001 0.000 0.292 318 G HA3 0.504 4.464 3.960 0.001 0.000 0.292 318 G C -1.706 173.269 174.900 0.126 0.000 1.375 318 G CA -0.772 44.432 45.100 0.175 0.000 0.890 318 G HN 0.324 nan 8.290 nan 0.000 0.476 319 H N 0.097 119.170 119.070 0.005 0.000 2.582 319 H HA 0.274 4.831 4.556 0.001 0.000 0.345 319 H C 1.712 176.878 175.328 -0.270 0.000 1.104 319 H CA 0.657 56.661 56.048 -0.074 0.000 1.390 319 H CB 1.638 31.338 29.762 -0.103 0.000 1.461 319 H HN 0.574 nan 8.280 nan 0.000 0.551 320 G N 4.300 112.580 108.800 -0.866 0.000 2.475 320 G HA2 -0.217 3.743 3.960 0.001 0.000 0.220 320 G HA3 -0.217 3.743 3.960 0.001 0.000 0.220 320 G C 1.710 176.118 174.900 -0.820 0.000 1.125 320 G CA 0.398 44.519 45.100 -1.632 0.000 0.755 320 G HN 0.650 nan 8.290 nan 0.000 0.565 321 L N -0.158 121.000 121.223 -0.108 0.000 2.450 321 L HA 0.003 4.344 4.340 0.001 0.000 0.224 321 L C 2.629 179.543 176.870 0.073 0.000 1.149 321 L CA 0.446 55.379 54.840 0.153 0.000 0.816 321 L CB -0.149 42.005 42.059 0.158 0.000 0.932 321 L HN 0.070 nan 8.230 nan 0.000 0.449 322 K N -0.218 120.199 120.400 0.028 0.000 2.217 322 K HA -0.082 4.239 4.320 0.001 0.000 0.202 322 K C 0.367 176.992 176.600 0.040 0.000 1.051 322 K CA 0.822 57.129 56.287 0.035 0.000 0.952 322 K CB -0.074 32.446 32.500 0.034 0.000 0.736 322 K HN 0.150 nan 8.250 nan 0.000 0.453 323 D N 0.094 120.521 120.400 0.044 0.000 2.613 323 D HA 0.118 4.758 4.640 0.001 0.000 0.312 323 D C -1.815 174.564 176.300 0.133 0.000 1.202 323 D CA -1.895 52.145 54.000 0.067 0.000 0.825 323 D CB 0.960 41.783 40.800 0.039 0.000 1.113 323 D HN -0.129 nan 8.370 nan 0.000 0.502 324 P HA -0.173 nan 4.420 nan 0.000 0.216 324 P C 1.388 178.779 177.300 0.151 0.000 1.150 324 P CA 0.925 64.141 63.100 0.194 0.000 0.837 324 P CB 0.294 32.082 31.700 0.146 0.000 0.786 325 A N 0.364 123.242 122.820 0.096 0.000 1.884 325 A HA -0.220 4.100 4.320 0.001 0.000 0.219 325 A C 2.387 180.013 177.584 0.069 0.000 1.197 325 A CA 2.871 54.947 52.037 0.065 0.000 0.637 325 A CB -2.073 16.948 19.000 0.036 0.000 0.827 325 A HN 0.234 nan 8.150 nan 0.000 0.450 326 T N -0.356 114.238 114.554 0.066 0.000 2.977 326 T HA 0.123 4.474 4.350 0.001 0.000 0.271 326 T C 1.706 176.487 174.700 0.135 0.000 1.105 326 T CA 1.257 63.376 62.100 0.031 0.000 1.116 326 T CB -0.209 68.601 68.868 -0.096 0.000 0.878 326 T HN 0.611 nan 8.240 nan 0.000 0.509 327 A N 0.642 123.601 122.820 0.232 0.000 2.267 327 A HA 0.249 4.569 4.320 0.001 0.000 0.213 327 A C 1.249 178.916 177.584 0.138 0.000 1.192 327 A CA 0.012 52.209 52.037 0.267 0.000 0.851 327 A CB 0.184 19.405 19.000 0.369 0.000 0.881 327 A HN 0.408 nan 8.150 nan 0.000 0.494 328 E N 0.430 120.694 120.200 0.106 0.000 2.723 328 E HA 0.128 4.479 4.350 0.001 0.000 0.219 328 E C 0.122 176.750 176.600 0.047 0.000 1.060 328 E CA -0.367 56.073 56.400 0.067 0.000 1.291 328 E CB 0.220 29.957 29.700 0.062 0.000 1.265 328 E HN 0.449 nan 8.360 nan 0.000 0.438 329 R N 0.995 121.524 120.500 0.048 0.000 2.543 329 R HA 0.130 4.471 4.340 0.001 0.000 0.277 329 R C 0.108 176.423 176.300 0.025 0.000 1.074 329 R CA -0.295 55.825 56.100 0.033 0.000 1.076 329 R CB 0.923 31.244 30.300 0.035 0.000 0.993 329 R HN 0.064 nan 8.270 nan 0.000 0.459 330 V N 5.466 125.391 119.914 0.018 0.000 2.539 330 V HA -0.107 4.014 4.120 0.001 0.000 0.294 330 V C 1.237 177.338 176.094 0.011 0.000 0.994 330 V CA 1.155 63.463 62.300 0.013 0.000 1.169 330 V CB 0.026 31.855 31.823 0.010 0.000 0.898 330 V HN 1.014 nan 8.190 nan 0.000 0.471 331 A N 4.966 127.792 122.820 0.008 0.000 1.930 331 A HA -0.038 4.282 4.320 0.001 0.000 0.217 331 A C 0.997 178.582 177.584 0.001 0.000 1.175 331 A CA 1.098 53.137 52.037 0.004 0.000 0.627 331 A CB -0.433 18.566 19.000 -0.001 0.000 0.815 331 A HN 1.189 nan 8.150 nan 0.000 0.443 332 E N -1.020 119.181 120.200 0.002 0.000 2.302 332 E HA -0.164 4.187 4.350 0.001 0.000 0.186 332 E C -0.962 175.636 176.600 -0.002 0.000 1.444 332 E CA 0.223 56.623 56.400 0.000 0.000 0.671 332 E CB -1.787 27.913 29.700 0.002 0.000 1.122 332 E HN 0.635 nan 8.360 nan 0.000 0.366 333 L N 0.855 122.076 121.223 -0.004 0.000 2.399 333 L HA 0.456 4.797 4.340 0.001 0.000 0.266 333 L C -1.308 175.558 176.870 -0.005 0.000 1.114 333 L CA -2.095 52.742 54.840 -0.006 0.000 0.804 333 L CB -0.110 41.944 42.059 -0.007 0.000 1.146 333 L HN 0.027 nan 8.230 nan 0.000 0.451 334 P HA 0.120 nan 4.420 nan 0.000 0.269 334 P C -2.449 174.848 177.300 -0.005 0.000 1.211 334 P CA -0.607 62.490 63.100 -0.006 0.000 0.781 334 P CB -0.285 31.411 31.700 -0.007 0.000 0.877 335 P HA 0.185 nan 4.420 nan 0.000 0.274 335 P C -2.132 175.166 177.300 -0.004 0.000 1.237 335 P CA -1.006 62.092 63.100 -0.004 0.000 0.793 335 P CB -0.795 30.903 31.700 -0.003 0.000 0.977 336 P HA 0.028 nan 4.420 nan 0.000 0.269 336 P C -0.806 176.491 177.300 -0.004 0.000 1.217 336 P CA 0.109 63.207 63.100 -0.004 0.000 0.783 336 P CB 0.363 32.061 31.700 -0.004 0.000 0.898 337 V N -1.742 118.169 119.914 -0.004 0.000 2.919 337 V HA 0.617 4.737 4.120 0.001 0.000 0.316 337 V C -2.519 173.572 176.094 -0.004 0.000 1.077 337 V CA -2.616 59.682 62.300 -0.004 0.000 0.977 337 V CB 0.239 32.059 31.823 -0.005 0.000 1.039 337 V HN 0.361 nan 8.190 nan 0.000 0.441 338 P HA 0.267 nan 4.420 nan 0.000 0.267 338 P C 0.067 177.364 177.300 -0.004 0.000 1.201 338 P CA 0.172 63.270 63.100 -0.003 0.000 0.775 338 P CB 0.388 32.087 31.700 -0.003 0.000 0.854 339 A N 1.339 124.157 122.820 -0.003 0.000 3.004 339 A HA 0.421 4.742 4.320 0.001 0.000 0.252 339 A C 0.838 178.420 177.584 -0.003 0.000 1.802 339 A CA 0.139 52.173 52.037 -0.003 0.000 1.424 339 A CB -1.382 17.616 19.000 -0.003 0.000 1.005 339 A HN 0.616 nan 8.150 nan 0.000 0.631 340 R N 0.255 120.753 120.500 -0.004 0.000 2.534 340 R HA 0.619 4.960 4.340 0.001 0.000 0.301 340 R C 0.513 176.811 176.300 -0.004 0.000 0.961 340 R CA -0.180 55.918 56.100 -0.003 0.000 0.871 340 R CB 0.243 30.541 30.300 -0.003 0.000 1.170 340 R HN 0.607 nan 8.270 nan 0.000 0.446 341 L N 1.302 122.523 121.223 -0.004 0.000 1.997 341 L HA -0.222 4.119 4.340 0.001 0.000 0.216 341 L C 2.430 179.298 176.870 -0.004 0.000 1.074 341 L CA 2.976 57.814 54.840 -0.004 0.000 0.763 341 L CB -0.190 41.867 42.059 -0.004 0.000 0.890 341 L HN 0.965 nan 8.230 nan 0.000 0.434 342 E N -1.068 119.130 120.200 -0.004 0.000 2.118 342 E HA -0.254 4.096 4.350 0.001 0.000 0.195 342 E C 2.038 178.636 176.600 -0.005 0.000 0.992 342 E CA 1.139 57.536 56.400 -0.004 0.000 0.804 342 E CB -0.175 29.523 29.700 -0.004 0.000 0.741 342 E HN 0.632 nan 8.360 nan 0.000 0.458 343 A N 0.335 123.152 122.820 -0.004 0.000 1.898 343 A HA -0.118 4.202 4.320 0.001 0.000 0.216 343 A C 2.388 179.968 177.584 -0.005 0.000 1.181 343 A CA 1.338 53.372 52.037 -0.005 0.000 0.620 343 A CB -0.583 18.414 19.000 -0.004 0.000 0.819 343 A HN 0.222 nan 8.150 nan 0.000 0.442 344 V N -0.140 119.771 119.914 -0.006 0.000 2.295 344 V HA -0.241 3.879 4.120 0.001 0.000 0.246 344 V C 3.066 179.156 176.094 -0.007 0.000 1.049 344 V CA 1.984 64.280 62.300 -0.006 0.000 1.024 344 V CB -1.185 30.634 31.823 -0.006 0.000 0.648 344 V HN 0.606 nan 8.190 nan 0.000 0.447 345 A N -0.232 122.584 122.820 -0.007 0.000 1.972 345 A HA -0.090 4.230 4.320 0.001 0.000 0.219 345 A C 2.386 179.966 177.584 -0.007 0.000 1.169 345 A CA 2.017 54.050 52.037 -0.007 0.000 0.635 345 A CB -0.666 18.330 19.000 -0.006 0.000 0.810 345 A HN 0.570 nan 8.150 nan 0.000 0.446 346 A N -0.097 122.719 122.820 -0.007 0.000 1.873 346 A HA 0.200 4.520 4.320 0.001 0.000 0.215 346 A C 2.498 180.078 177.584 -0.007 0.000 1.186 346 A CA 1.939 53.972 52.037 -0.006 0.000 0.616 346 A CB -1.016 17.981 19.000 -0.005 0.000 0.823 346 A HN 1.048 nan 8.150 nan 0.000 0.442 347 A N -0.329 122.487 122.820 -0.007 0.000 1.972 347 A HA 0.228 4.548 4.320 0.001 0.000 0.219 347 A C 2.305 179.882 177.584 -0.010 0.000 1.169 347 A CA 1.780 53.812 52.037 -0.008 0.000 0.635 347 A CB -0.748 18.247 19.000 -0.008 0.000 0.810 347 A HN 1.065 nan 8.150 nan 0.000 0.446 348 A N -1.743 121.071 122.820 -0.010 0.000 2.206 348 A HA 0.391 4.711 4.320 0.001 0.000 0.211 348 A C 1.815 179.391 177.584 -0.013 0.000 1.158 348 A CA 1.241 53.270 52.037 -0.012 0.000 0.761 348 A CB -0.924 18.068 19.000 -0.012 0.000 0.801 348 A HN 1.881 nan 8.150 nan 0.000 0.473 349 G N -1.214 107.580 108.800 -0.011 0.000 2.147 349 G HA2 -0.242 3.718 3.960 0.001 0.000 0.244 349 G HA3 -0.242 3.718 3.960 0.001 0.000 0.244 349 G C 0.590 175.484 174.900 -0.010 0.000 1.005 349 G CA 0.460 45.554 45.100 -0.011 0.000 0.713 349 G HN 0.480 nan 8.290 nan 0.000 0.515 350 L N -0.696 120.521 121.223 -0.009 0.000 2.558 350 L HA 0.378 4.719 4.340 0.001 0.000 0.225 350 L C 1.685 178.551 176.870 -0.007 0.000 1.128 350 L CA 0.203 55.038 54.840 -0.009 0.000 0.868 350 L CB -0.119 41.934 42.059 -0.009 0.000 1.006 350 L HN 0.268 nan 8.230 nan 0.000 0.454 351 L N 0.000 121.219 121.223 -0.007 0.000 2.949 351 L HA 0.000 4.340 4.340 0.001 0.000 0.249 351 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 351 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502