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 1cjp_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 D N 1.125 121.525 120.400 -0.001 0.000 2.339 2 D HA 0.501 5.142 4.640 0.001 0.000 0.245 2 D C -0.307 176.007 176.300 0.024 0.000 1.115 2 D CA 0.659 54.657 54.000 -0.004 0.000 0.917 2 D CB 0.937 41.706 40.800 -0.051 0.000 1.192 2 D HN 0.380 nan 8.370 nan 0.000 0.428 3 T N 2.072 116.651 114.554 0.041 0.000 2.758 3 T HA 0.425 4.776 4.350 0.001 0.000 0.285 3 T C 0.078 174.818 174.700 0.066 0.000 0.981 3 T CA -0.589 61.555 62.100 0.072 0.000 0.965 3 T CB 0.578 69.500 68.868 0.090 0.000 0.927 3 T HN 0.110 nan 8.240 nan 0.000 0.448 4 I N 3.495 124.115 120.570 0.084 0.000 2.569 4 I HA 0.550 4.721 4.170 0.001 0.000 0.296 4 I C -0.456 175.748 176.117 0.146 0.000 1.028 4 I CA -0.984 60.353 61.300 0.062 0.000 1.082 4 I CB 2.032 39.951 38.000 -0.135 0.000 1.264 4 I HN 0.298 nan 8.210 nan 0.000 0.429 5 V N 4.572 124.563 119.914 0.129 0.000 2.525 5 V HA 0.843 4.963 4.120 0.001 0.000 0.299 5 V C -0.174 176.012 176.094 0.153 0.000 1.034 5 V CA -0.399 61.993 62.300 0.153 0.000 0.863 5 V CB 1.780 33.683 31.823 0.133 0.000 0.999 5 V HN 0.947 nan 8.190 nan 0.000 0.423 6 A N 4.221 127.159 122.820 0.197 0.000 2.587 6 A HA 0.927 5.248 4.320 0.001 0.000 0.293 6 A C -1.515 176.210 177.584 0.235 0.000 1.087 6 A CA -0.607 51.552 52.037 0.203 0.000 0.692 6 A CB 2.288 21.386 19.000 0.164 0.000 1.291 6 A HN 0.626 nan 8.150 nan 0.000 0.407 7 V N 2.295 122.376 119.914 0.278 0.000 2.350 7 V HA 0.390 4.510 4.120 0.001 0.000 0.285 7 V C -0.131 176.064 176.094 0.168 0.000 1.014 7 V CA -0.350 62.092 62.300 0.237 0.000 0.831 7 V CB 1.091 33.098 31.823 0.307 0.000 1.000 7 V HN 0.986 nan 8.190 nan 0.000 0.433 8 E N 5.291 125.550 120.200 0.098 0.000 2.242 8 E HA 0.652 5.003 4.350 0.001 0.000 0.275 8 E C -1.358 175.191 176.600 -0.085 0.000 1.002 8 E CA -0.949 55.472 56.400 0.035 0.000 0.841 8 E CB 1.907 31.648 29.700 0.067 0.000 1.109 8 E HN 0.364 nan 8.360 nan 0.000 0.394 9 L N 3.078 124.209 121.223 -0.154 0.000 2.371 9 L HA 0.232 4.573 4.340 0.001 0.000 0.262 9 L C -0.700 176.141 176.870 -0.049 0.000 1.054 9 L CA -0.324 54.308 54.840 -0.347 0.000 0.924 9 L CB 0.813 42.516 42.059 -0.593 0.000 1.295 9 L HN 0.607 nan 8.230 nan 0.000 0.441 10 D N 0.661 121.010 120.400 -0.084 0.000 2.339 10 D HA 0.141 4.782 4.640 0.001 0.000 0.241 10 D C 1.200 177.546 176.300 0.076 0.000 1.183 10 D CA 0.103 54.048 54.000 -0.091 0.000 0.859 10 D CB 1.386 41.918 40.800 -0.447 0.000 1.067 10 D HN 0.574 nan 8.370 nan 0.000 0.484 11 T N 1.078 115.757 114.554 0.208 0.000 3.057 11 T HA 0.021 4.372 4.350 0.001 0.000 0.254 11 T C 0.632 175.462 174.700 0.217 0.000 1.094 11 T CA 0.135 62.364 62.100 0.215 0.000 1.088 11 T CB -0.052 68.942 68.868 0.211 0.000 0.934 11 T HN 0.348 nan 8.240 nan 0.000 0.497 12 Y N 3.701 124.065 120.300 0.108 0.000 2.328 12 Y HA 0.459 5.010 4.550 0.001 0.000 0.336 12 Y C -2.813 173.167 175.900 0.133 0.000 0.960 12 Y CA -3.002 55.165 58.100 0.112 0.000 1.134 12 Y CB 2.044 40.577 38.460 0.122 0.000 1.166 12 Y HN -0.065 nan 8.280 nan 0.000 0.464 13 P HA 0.127 nan 4.420 nan 0.000 0.279 13 P C -1.424 175.763 177.300 -0.188 0.000 1.318 13 P CA -0.019 62.977 63.100 -0.173 0.000 0.819 13 P CB 0.295 31.858 31.700 -0.228 0.000 0.927 14 N N 1.803 120.534 118.700 0.051 0.000 2.645 14 N HA 0.079 4.820 4.740 0.001 0.000 0.233 14 N C 1.599 177.117 175.510 0.013 0.000 1.058 14 N CA -0.259 52.855 53.050 0.106 0.000 0.942 14 N CB 0.466 39.055 38.487 0.169 0.000 1.210 14 N HN 0.346 nan 8.380 nan 0.000 0.512 15 T N -1.752 112.786 114.554 -0.028 0.000 2.849 15 T HA -0.232 4.119 4.350 0.001 0.000 0.270 15 T C 1.308 175.988 174.700 -0.034 0.000 1.066 15 T CA 1.314 63.382 62.100 -0.054 0.000 1.130 15 T CB -0.173 68.658 68.868 -0.062 0.000 0.864 15 T HN 0.433 nan 8.240 nan 0.000 0.481 16 D N 2.782 123.177 120.400 -0.008 0.000 2.219 16 D HA -0.097 4.543 4.640 0.001 0.000 0.205 16 D C 1.835 178.125 176.300 -0.017 0.000 0.970 16 D CA 0.885 54.880 54.000 -0.008 0.000 0.851 16 D CB -0.748 40.055 40.800 0.005 0.000 0.943 16 D HN 0.765 nan 8.370 nan 0.000 0.488 17 I N -4.529 116.033 120.570 -0.013 0.000 3.891 17 I HA 0.556 4.727 4.170 0.001 0.000 0.331 17 I C 1.213 177.302 176.117 -0.047 0.000 1.406 17 I CA 0.059 61.343 61.300 -0.028 0.000 1.139 17 I CB 0.139 38.129 38.000 -0.017 0.000 1.056 17 I HN 0.084 nan 8.210 nan 0.000 0.399 18 G N 0.817 109.583 108.800 -0.058 0.000 2.175 18 G HA2 -0.234 3.727 3.960 0.001 0.000 0.244 18 G HA3 -0.234 3.727 3.960 0.001 0.000 0.244 18 G C -0.234 174.587 174.900 -0.132 0.000 0.982 18 G CA -0.003 45.045 45.100 -0.085 0.000 0.641 18 G HN 0.475 nan 8.290 nan 0.000 0.527 19 D N 1.710 122.035 120.400 -0.125 0.000 2.414 19 D HA 0.442 5.083 4.640 0.001 0.000 0.242 19 D C -1.548 174.534 176.300 -0.364 0.000 1.129 19 D CA -0.717 53.145 54.000 -0.231 0.000 0.885 19 D CB 0.906 41.678 40.800 -0.048 0.000 1.198 19 D HN 0.157 nan 8.370 nan 0.000 0.437 20 P HA 0.070 nan 4.420 nan 0.000 0.273 20 P C 0.027 176.918 177.300 -0.682 0.000 1.250 20 P CA -0.264 62.401 63.100 -0.725 0.000 0.793 20 P CB 0.442 31.480 31.700 -1.104 0.000 1.011 21 S N -0.707 114.588 115.700 -0.675 0.000 2.768 21 S HA 0.241 4.712 4.470 0.001 0.000 0.246 21 S C -0.348 174.126 174.600 -0.211 0.000 1.006 21 S CA -0.175 57.817 58.200 -0.347 0.000 1.075 21 S CB -1.403 61.705 63.200 -0.155 0.000 0.786 21 S HN 0.451 nan 8.310 nan 0.000 0.468 22 Y N -4.453 115.863 120.300 0.027 0.000 2.677 22 Y HA 0.692 5.243 4.550 0.001 0.000 0.334 22 Y C -3.641 172.395 175.900 0.226 0.000 1.196 22 Y CA -3.369 54.772 58.100 0.068 0.000 1.059 22 Y CB -0.306 38.186 38.460 0.053 0.000 1.315 22 Y HN -0.187 nan 8.280 nan 0.000 0.455 23 P HA 0.173 nan 4.420 nan 0.000 0.266 23 P C -0.820 176.857 177.300 0.628 0.000 1.195 23 P CA 0.906 64.225 63.100 0.366 0.000 0.768 23 P CB 0.200 31.944 31.700 0.075 0.000 0.838 24 H N 1.435 120.825 119.070 0.534 0.000 2.981 24 H HA 0.540 5.097 4.556 0.001 0.000 0.327 24 H C -0.896 174.631 175.328 0.332 0.000 1.342 24 H CA -1.101 55.233 56.048 0.478 0.000 1.123 24 H CB 0.695 30.661 29.762 0.341 0.000 1.851 24 H HN 0.290 nan 8.280 nan 0.000 0.531 25 I N -0.713 119.987 120.570 0.216 0.000 2.562 25 I HA 0.899 5.069 4.170 0.001 0.000 0.301 25 I C -0.283 175.920 176.117 0.144 0.000 1.003 25 I CA -0.841 60.456 61.300 -0.004 0.000 1.127 25 I CB 2.166 40.075 38.000 -0.153 0.000 1.304 25 I HN 0.793 nan 8.210 nan 0.000 0.446 26 G N 5.318 114.181 108.800 0.105 0.000 2.692 26 G HA2 0.577 4.538 3.960 0.001 0.000 0.291 26 G HA3 0.577 4.538 3.960 0.001 0.000 0.291 26 G C -1.324 173.629 174.900 0.088 0.000 1.423 26 G CA -0.683 44.493 45.100 0.126 0.000 0.843 26 G HN 0.483 nan 8.290 nan 0.000 0.486 27 I N 1.818 122.414 120.570 0.044 0.000 2.312 27 I HA 0.298 4.468 4.170 0.001 0.000 0.290 27 I C -1.021 175.079 176.117 -0.027 0.000 1.008 27 I CA -0.717 60.602 61.300 0.033 0.000 1.226 27 I CB 1.314 39.304 38.000 -0.016 0.000 1.371 27 I HN 0.270 nan 8.210 nan 0.000 0.468 28 D N 7.367 127.804 120.400 0.062 0.000 2.392 28 D HA 0.367 5.008 4.640 0.001 0.000 0.228 28 D C 0.038 176.399 176.300 0.102 0.000 1.074 28 D CA -0.228 53.808 54.000 0.059 0.000 0.838 28 D CB 2.170 43.091 40.800 0.201 0.000 1.067 28 D HN 0.166 nan 8.370 nan 0.000 0.511 29 I N 2.690 123.275 120.570 0.025 0.000 2.347 29 I HA 0.114 4.285 4.170 0.001 0.000 0.283 29 I C 0.896 177.064 176.117 0.086 0.000 1.058 29 I CA -0.363 60.988 61.300 0.084 0.000 1.202 29 I CB 0.334 38.384 38.000 0.083 0.000 1.386 29 I HN 0.426 nan 8.210 nan 0.000 0.475 30 K N 1.805 122.315 120.400 0.183 0.000 3.274 30 K HA -0.196 4.124 4.320 0.001 0.000 0.300 30 K C 0.217 176.857 176.600 0.067 0.000 1.230 30 K CA 0.924 57.333 56.287 0.204 0.000 0.884 30 K CB -0.914 31.659 32.500 0.121 0.000 1.242 30 K HN 0.637 nan 8.250 nan 0.000 0.467 31 S N -0.755 114.818 115.700 -0.212 0.000 2.535 31 S HA 0.297 4.768 4.470 0.001 0.000 0.272 31 S C 0.223 174.148 174.600 -1.125 0.000 1.149 31 S CA -0.332 57.474 58.200 -0.656 0.000 0.888 31 S CB 2.289 65.309 63.200 -0.301 0.000 1.110 31 S HN 0.083 nan 8.310 nan 0.000 0.463 32 V N 4.085 123.161 119.914 -1.396 0.000 2.913 32 V HA 0.186 4.306 4.120 0.001 0.000 0.260 32 V C 0.942 176.832 176.094 -0.341 0.000 1.098 32 V CA 1.312 63.091 62.300 -0.867 0.000 1.121 32 V CB -0.586 30.964 31.823 -0.454 0.000 0.714 32 V HN 0.723 nan 8.190 nan 0.000 0.487 33 R N 1.593 121.910 120.500 -0.304 0.000 2.308 33 R HA 0.264 4.605 4.340 0.001 0.000 0.325 33 R C 0.463 176.673 176.300 -0.150 0.000 1.161 33 R CA -0.069 55.930 56.100 -0.169 0.000 1.022 33 R CB 0.372 30.587 30.300 -0.142 0.000 1.091 33 R HN 0.376 nan 8.270 nan 0.000 0.497 34 S N 2.429 118.069 115.700 -0.101 0.000 2.573 34 S HA -0.066 4.405 4.470 0.001 0.000 0.297 34 S C 1.153 175.671 174.600 -0.137 0.000 1.280 34 S CA -0.064 58.082 58.200 -0.090 0.000 1.061 34 S CB 0.709 63.903 63.200 -0.011 0.000 0.812 34 S HN 0.440 nan 8.310 nan 0.000 0.500 35 K N 1.310 121.567 120.400 -0.239 0.000 2.217 35 K HA 0.154 4.474 4.320 0.001 0.000 0.202 35 K C 0.520 176.962 176.600 -0.265 0.000 1.051 35 K CA 1.074 57.144 56.287 -0.362 0.000 0.952 35 K CB 0.100 32.062 32.500 -0.897 0.000 0.736 35 K HN 0.594 nan 8.250 nan 0.000 0.453 36 K N -0.549 119.739 120.400 -0.186 0.000 2.569 36 K HA 0.208 4.529 4.320 0.001 0.000 0.259 36 K C -1.430 175.184 176.600 0.023 0.000 0.932 36 K CA -0.399 55.868 56.287 -0.033 0.000 0.833 36 K CB 1.412 33.941 32.500 0.049 0.000 1.340 36 K HN 0.028 nan 8.250 nan 0.000 0.429 37 T N -0.466 114.127 114.554 0.064 0.000 2.831 37 T HA 0.945 5.296 4.350 0.001 0.000 0.287 37 T C -1.017 173.780 174.700 0.161 0.000 1.070 37 T CA -0.840 61.337 62.100 0.128 0.000 1.010 37 T CB 1.865 70.791 68.868 0.097 0.000 1.264 37 T HN 0.691 nan 8.240 nan 0.000 0.532 38 A N 0.762 123.724 122.820 0.238 0.000 2.540 38 A HA 0.673 4.994 4.320 0.001 0.000 0.297 38 A C -0.586 177.205 177.584 0.345 0.000 1.056 38 A CA -0.991 51.186 52.037 0.234 0.000 0.700 38 A CB 1.354 20.454 19.000 0.167 0.000 1.280 38 A HN 1.070 nan 8.150 nan 0.000 0.398 39 K N 0.985 121.557 120.400 0.287 0.000 2.448 39 K HA 0.207 4.528 4.320 0.001 0.000 0.278 39 K C -0.991 175.797 176.600 0.313 0.000 1.009 39 K CA 0.284 56.702 56.287 0.218 0.000 0.995 39 K CB 0.417 32.756 32.500 -0.268 0.000 0.917 39 K HN 0.678 nan 8.250 nan 0.000 0.481 40 W N 5.376 126.766 121.300 0.151 0.000 2.715 40 W HA 0.310 4.971 4.660 0.001 0.000 0.331 40 W C -1.218 175.379 176.519 0.131 0.000 1.031 40 W CA -1.055 56.376 57.345 0.143 0.000 1.237 40 W CB 0.886 30.443 29.460 0.162 0.000 1.378 40 W HN 0.505 nan 8.180 nan 0.000 0.454 41 N N 7.252 125.945 118.700 -0.011 0.000 2.968 41 N HA 0.036 4.777 4.740 0.001 0.000 0.271 41 N C 0.320 175.564 175.510 -0.444 0.000 1.174 41 N CA -0.094 52.840 53.050 -0.192 0.000 1.096 41 N CB 0.399 38.850 38.487 -0.059 0.000 1.403 41 N HN 0.455 nan 8.380 nan 0.000 0.522 42 M N 1.361 120.416 119.600 -0.908 0.000 2.251 42 M HA -0.055 4.425 4.480 0.001 0.000 0.343 42 M C -0.352 175.649 176.300 -0.498 0.000 1.245 42 M CA 0.821 55.527 55.300 -0.991 0.000 1.061 42 M CB 0.288 32.167 32.600 -1.201 0.000 1.723 42 M HN 0.275 nan 8.290 nan 0.000 0.449 43 Q N 3.919 123.402 119.800 -0.528 0.000 2.413 43 Q HA 0.250 4.590 4.340 0.001 0.000 0.258 43 Q C -0.632 175.206 176.000 -0.270 0.000 1.037 43 Q CA -0.595 54.885 55.803 -0.539 0.000 0.764 43 Q CB 0.937 29.107 28.738 -0.946 0.000 1.217 43 Q HN 0.594 nan 8.270 nan 0.000 0.490 44 N N 1.158 119.764 118.700 -0.157 0.000 2.411 44 N HA -0.033 4.707 4.740 0.001 0.000 0.261 44 N C 0.898 176.385 175.510 -0.038 0.000 1.248 44 N CA 1.907 54.923 53.050 -0.057 0.000 0.885 44 N CB 0.699 39.152 38.487 -0.057 0.000 1.062 44 N HN 0.922 nan 8.380 nan 0.000 0.471 45 G N 2.477 111.291 108.800 0.023 0.000 2.199 45 G HA2 -0.260 3.701 3.960 0.001 0.000 0.254 45 G HA3 -0.260 3.701 3.960 0.001 0.000 0.254 45 G C 0.097 175.019 174.900 0.036 0.000 0.982 45 G CA 0.265 45.382 45.100 0.029 0.000 0.632 45 G HN 0.605 nan 8.290 nan 0.000 0.529 46 K N 0.059 120.479 120.400 0.033 0.000 2.118 46 K HA 0.615 4.936 4.320 0.001 0.000 0.254 46 K C 0.123 176.841 176.600 0.197 0.000 0.961 46 K CA -0.788 55.539 56.287 0.067 0.000 0.876 46 K CB 2.407 34.870 32.500 -0.061 0.000 1.077 46 K HN -0.002 nan 8.250 nan 0.000 0.440 47 V N 2.187 122.177 119.914 0.127 0.000 2.432 47 V HA 0.259 4.379 4.120 0.001 0.000 0.271 47 V C 0.646 176.645 176.094 -0.160 0.000 1.046 47 V CA -0.257 62.030 62.300 -0.021 0.000 0.945 47 V CB 0.919 32.729 31.823 -0.022 0.000 0.992 47 V HN 0.930 nan 8.190 nan 0.000 0.471 48 G N 3.409 111.734 108.800 -0.792 0.000 2.597 48 G HA2 0.715 4.675 3.960 0.001 0.000 0.317 48 G HA3 0.715 4.675 3.960 0.001 0.000 0.317 48 G C -0.725 173.543 174.900 -1.052 0.000 1.230 48 G CA -0.484 43.859 45.100 -1.262 0.000 0.996 48 G HN 0.573 nan 8.290 nan 0.000 0.490 49 T N -0.266 113.920 114.554 -0.613 0.000 2.886 49 T HA 0.667 5.017 4.350 0.001 0.000 0.292 49 T C -0.413 174.087 174.700 -0.332 0.000 1.012 49 T CA -0.138 61.730 62.100 -0.386 0.000 0.982 49 T CB 1.719 70.415 68.868 -0.288 0.000 1.018 49 T HN 0.960 nan 8.240 nan 0.000 0.451 50 A N 2.749 125.225 122.820 -0.572 0.000 2.342 50 A HA 0.749 5.070 4.320 0.001 0.000 0.323 50 A C -0.952 176.245 177.584 -0.644 0.000 1.125 50 A CA -0.723 50.930 52.037 -0.640 0.000 0.785 50 A CB 0.838 19.181 19.000 -1.094 0.000 1.221 50 A HN 0.904 nan 8.150 nan 0.000 0.463 51 H N 2.070 121.010 119.070 -0.217 0.000 2.658 51 H HA 0.472 5.029 4.556 0.001 0.000 0.337 51 H C -1.354 173.920 175.328 -0.088 0.000 1.009 51 H CA -0.200 55.772 56.048 -0.125 0.000 1.231 51 H CB 1.554 31.264 29.762 -0.087 0.000 1.508 51 H HN 0.507 nan 8.280 nan 0.000 0.517 52 I N 5.121 125.712 120.570 0.034 0.000 2.404 52 I HA 0.319 4.490 4.170 0.001 0.000 0.293 52 I C 0.286 176.429 176.117 0.042 0.000 0.992 52 I CA -0.512 60.820 61.300 0.052 0.000 1.149 52 I CB 1.644 39.662 38.000 0.030 0.000 1.315 52 I HN 0.432 nan 8.210 nan 0.000 0.446 53 I N 3.061 123.626 120.570 -0.008 0.000 2.865 53 I HA 0.698 4.869 4.170 0.001 0.000 0.302 53 I C -1.813 174.170 176.117 -0.223 0.000 1.140 53 I CA -0.998 60.219 61.300 -0.139 0.000 1.021 53 I CB 2.541 40.477 38.000 -0.106 0.000 1.233 53 I HN 0.628 nan 8.210 nan 0.000 0.427 54 Y N 3.776 123.718 120.300 -0.596 0.000 2.565 54 Y HA 0.543 5.093 4.550 0.001 0.000 0.330 54 Y C -2.017 173.645 175.900 -0.396 0.000 1.150 54 Y CA -0.672 57.095 58.100 -0.555 0.000 1.055 54 Y CB 1.868 39.779 38.460 -0.917 0.000 1.337 54 Y HN 0.962 nan 8.280 nan 0.000 0.457 55 N N 0.637 118.705 118.700 -1.053 0.000 2.371 55 N HA 0.280 5.020 4.740 0.001 0.000 0.280 55 N C -0.543 174.482 175.510 -0.809 0.000 1.084 55 N CA -0.171 52.485 53.050 -0.656 0.000 0.892 55 N CB 1.774 40.052 38.487 -0.348 0.000 1.653 55 N HN 0.492 nan 8.380 nan 0.000 0.480 56 S N 0.473 115.947 115.700 -0.376 0.000 2.474 56 S HA -0.094 4.377 4.470 0.001 0.000 0.235 56 S C 1.366 175.863 174.600 -0.172 0.000 0.997 56 S CA 0.891 58.974 58.200 -0.194 0.000 0.949 56 S CB -0.503 62.701 63.200 0.006 0.000 0.766 56 S HN 0.368 nan 8.310 nan 0.000 0.517 57 V N 3.540 123.347 119.914 -0.179 0.000 2.237 57 V HA -0.162 3.958 4.120 0.001 0.000 0.245 57 V C 2.010 178.020 176.094 -0.140 0.000 1.046 57 V CA 2.192 64.414 62.300 -0.130 0.000 1.007 57 V CB -0.920 30.835 31.823 -0.113 0.000 0.638 57 V HN 0.774 nan 8.190 nan 0.000 0.445 58 D N -1.375 118.916 120.400 -0.182 0.000 2.388 58 D HA 0.081 4.722 4.640 0.001 0.000 0.221 58 D C 0.507 176.700 176.300 -0.178 0.000 1.133 58 D CA -0.349 53.557 54.000 -0.155 0.000 0.831 58 D CB -0.640 40.082 40.800 -0.130 0.000 0.962 58 D HN 0.354 nan 8.370 nan 0.000 0.502 59 K N 0.511 120.767 120.400 -0.240 0.000 3.491 59 K HA -0.302 4.019 4.320 0.001 0.000 0.271 59 K C -0.201 176.352 176.600 -0.078 0.000 0.852 59 K CA 0.387 56.562 56.287 -0.187 0.000 0.651 59 K CB -1.190 31.288 32.500 -0.035 0.000 1.568 59 K HN 0.392 nan 8.250 nan 0.000 0.452 60 R N 1.453 121.853 120.500 -0.167 0.000 2.476 60 R HA 0.310 4.651 4.340 0.001 0.000 0.305 60 R C -1.329 175.032 176.300 0.102 0.000 0.965 60 R CA -0.946 55.149 56.100 -0.009 0.000 0.867 60 R CB 0.896 31.163 30.300 -0.054 0.000 1.176 60 R HN 0.148 nan 8.270 nan 0.000 0.447 61 L N 3.468 124.861 121.223 0.284 0.000 2.260 61 L HA 0.441 4.782 4.340 0.001 0.000 0.289 61 L C -1.185 175.804 176.870 0.198 0.000 1.057 61 L CA 0.497 55.531 54.840 0.323 0.000 0.811 61 L CB 1.528 43.809 42.059 0.370 0.000 1.184 61 L HN 0.587 nan 8.230 nan 0.000 0.429 62 S N 3.539 119.314 115.700 0.126 0.000 2.566 62 S HA 0.973 5.444 4.470 0.001 0.000 0.298 62 S C -0.784 173.867 174.600 0.085 0.000 1.083 62 S CA -0.399 57.856 58.200 0.090 0.000 0.978 62 S CB 1.856 65.078 63.200 0.036 0.000 1.073 62 S HN 0.929 nan 8.310 nan 0.000 0.491 63 A N 1.410 124.273 122.820 0.072 0.000 2.515 63 A HA 0.839 5.159 4.320 0.001 0.000 0.298 63 A C -1.496 176.101 177.584 0.023 0.000 1.059 63 A CA -0.670 51.397 52.037 0.050 0.000 0.698 63 A CB 1.308 20.341 19.000 0.055 0.000 1.289 63 A HN 0.645 nan 8.150 nan 0.000 0.404 64 V N 1.236 121.157 119.914 0.013 0.000 2.686 64 V HA 0.632 4.752 4.120 0.001 0.000 0.306 64 V C -0.725 175.355 176.094 -0.024 0.000 1.065 64 V CA -0.621 61.687 62.300 0.014 0.000 0.894 64 V CB 1.679 33.527 31.823 0.042 0.000 1.004 64 V HN 0.758 nan 8.190 nan 0.000 0.424 65 V N 3.469 123.349 119.914 -0.057 0.000 2.588 65 V HA 0.855 4.976 4.120 0.001 0.000 0.304 65 V C -0.068 176.031 176.094 0.008 0.000 1.042 65 V CA -0.226 62.009 62.300 -0.109 0.000 0.877 65 V CB 2.064 33.686 31.823 -0.334 0.000 0.996 65 V HN 1.101 nan 8.190 nan 0.000 0.425 66 S N 3.653 119.325 115.700 -0.047 0.000 2.651 66 S HA 0.876 5.346 4.470 0.001 0.000 0.279 66 S C -1.615 172.885 174.600 -0.168 0.000 1.148 66 S CA -0.813 57.392 58.200 0.008 0.000 0.837 66 S CB 2.019 65.252 63.200 0.055 0.000 1.138 66 S HN 0.419 nan 8.310 nan 0.000 0.478 67 Y N -0.184 120.169 120.300 0.089 0.000 2.545 67 Y HA 0.613 5.163 4.550 0.001 0.000 0.348 67 Y C -2.698 173.219 175.900 0.028 0.000 1.002 67 Y CA -2.097 56.027 58.100 0.040 0.000 1.039 67 Y CB 1.690 40.184 38.460 0.056 0.000 1.271 67 Y HN 0.489 nan 8.280 nan 0.000 0.467 68 P HA 0.076 nan 4.420 nan 0.000 0.268 68 P C -0.746 176.611 177.300 0.096 0.000 1.205 68 P CA 0.233 63.395 63.100 0.103 0.000 0.771 68 P CB 0.342 32.087 31.700 0.075 0.000 0.858 69 N N -0.341 118.400 118.700 0.068 0.000 2.714 69 N HA -0.138 4.603 4.740 0.001 0.000 0.253 69 N C -0.483 175.063 175.510 0.060 0.000 1.024 69 N CA 1.508 54.588 53.050 0.051 0.000 0.726 69 N CB -1.474 37.033 38.487 0.033 0.000 0.908 69 N HN 0.619 nan 8.380 nan 0.000 0.542 70 A N -0.726 122.146 122.820 0.087 0.000 2.608 70 A HA 0.555 4.876 4.320 0.001 0.000 0.292 70 A C -1.086 176.567 177.584 0.115 0.000 1.066 70 A CA -0.812 51.286 52.037 0.102 0.000 0.676 70 A CB 1.315 20.404 19.000 0.149 0.000 1.277 70 A HN -0.001 nan 8.150 nan 0.000 0.413 71 D N 1.423 121.888 120.400 0.108 0.000 2.344 71 D HA 0.493 5.134 4.640 0.001 0.000 0.244 71 D C 0.524 176.916 176.300 0.153 0.000 1.134 71 D CA 0.613 54.676 54.000 0.105 0.000 0.930 71 D CB 1.248 42.097 40.800 0.081 0.000 1.175 71 D HN 0.611 nan 8.370 nan 0.000 0.437 72 S N -0.480 115.295 115.700 0.125 0.000 2.565 72 S HA 0.765 5.235 4.470 0.001 0.000 0.290 72 S C -0.307 174.377 174.600 0.139 0.000 1.150 72 S CA -1.046 57.236 58.200 0.138 0.000 1.058 72 S CB 1.871 65.124 63.200 0.087 0.000 1.032 72 S HN 0.482 nan 8.310 nan 0.000 0.510 73 A N 1.865 124.783 122.820 0.163 0.000 2.306 73 A HA 0.775 5.095 4.320 0.001 0.000 0.314 73 A C 0.040 177.669 177.584 0.075 0.000 1.164 73 A CA -0.607 51.519 52.037 0.148 0.000 0.822 73 A CB 0.639 19.773 19.000 0.225 0.000 1.130 73 A HN 0.798 nan 8.150 nan 0.000 0.496 74 T N 0.610 115.208 114.554 0.073 0.000 2.909 74 T HA 0.615 4.966 4.350 0.001 0.000 0.299 74 T C -1.315 173.427 174.700 0.069 0.000 1.073 74 T CA -0.421 61.712 62.100 0.054 0.000 0.999 74 T CB 1.608 70.504 68.868 0.047 0.000 1.098 74 T HN 1.183 nan 8.240 nan 0.000 0.477 75 V N 1.690 121.646 119.914 0.069 0.000 2.891 75 V HA 0.795 4.915 4.120 0.001 0.000 0.304 75 V C -1.413 174.744 176.094 0.106 0.000 1.171 75 V CA -0.233 62.122 62.300 0.092 0.000 0.943 75 V CB 2.396 34.278 31.823 0.098 0.000 1.037 75 V HN 0.971 nan 8.190 nan 0.000 0.427 76 S N 4.539 120.317 115.700 0.129 0.000 2.595 76 S HA 0.862 5.333 4.470 0.001 0.000 0.281 76 S C -1.959 172.790 174.600 0.248 0.000 1.117 76 S CA -0.505 57.787 58.200 0.152 0.000 0.873 76 S CB 2.013 65.269 63.200 0.094 0.000 1.108 76 S HN 0.934 nan 8.310 nan 0.000 0.477 77 Y N 1.048 121.395 120.300 0.078 0.000 2.390 77 Y HA 0.316 4.867 4.550 0.001 0.000 0.324 77 Y C -1.892 174.062 175.900 0.090 0.000 1.151 77 Y CA -0.919 57.228 58.100 0.079 0.000 1.053 77 Y CB 0.979 39.493 38.460 0.090 0.000 1.277 77 Y HN 0.626 nan 8.280 nan 0.000 0.432 78 D N 4.491 124.641 120.400 -0.417 0.000 2.343 78 D HA 0.469 5.110 4.640 0.001 0.000 0.255 78 D C -1.124 174.942 176.300 -0.390 0.000 1.187 78 D CA 0.580 54.402 54.000 -0.295 0.000 0.875 78 D CB 1.502 42.153 40.800 -0.249 0.000 1.136 78 D HN 0.355 nan 8.370 nan 0.000 0.469 79 V N 2.493 122.373 119.914 -0.057 0.000 2.852 79 V HA 0.212 4.333 4.120 0.001 0.000 0.300 79 V C -1.820 174.363 176.094 0.148 0.000 1.205 79 V CA -0.878 61.448 62.300 0.043 0.000 0.940 79 V CB 2.398 34.345 31.823 0.206 0.000 1.047 79 V HN 0.413 nan 8.190 nan 0.000 0.429 80 D N 5.393 125.838 120.400 0.074 0.000 2.441 80 D HA 0.322 4.963 4.640 0.001 0.000 0.221 80 D C 1.235 177.534 176.300 -0.001 0.000 1.156 80 D CA -0.143 53.896 54.000 0.065 0.000 0.896 80 D CB 1.094 41.883 40.800 -0.018 0.000 1.028 80 D HN 0.580 nan 8.370 nan 0.000 0.509 81 L N 2.355 123.581 121.223 0.005 0.000 2.349 81 L HA -0.155 4.186 4.340 0.001 0.000 0.220 81 L C 1.236 177.940 176.870 -0.275 0.000 1.130 81 L CA 0.683 55.464 54.840 -0.099 0.000 0.791 81 L CB -0.143 41.812 42.059 -0.174 0.000 0.918 81 L HN 0.323 nan 8.230 nan 0.000 0.444 82 D N 0.164 120.249 120.400 -0.525 0.000 2.144 82 D HA -0.151 4.490 4.640 0.001 0.000 0.199 82 D C 1.687 177.591 176.300 -0.659 0.000 0.984 82 D CA 1.056 54.341 54.000 -1.191 0.000 0.834 82 D CB -0.244 39.986 40.800 -0.949 0.000 0.955 82 D HN 0.338 nan 8.370 nan 0.000 0.465 83 N N -0.228 118.296 118.700 -0.292 0.000 2.398 83 N HA 0.002 4.743 4.740 0.001 0.000 0.188 83 N C 1.388 176.889 175.510 -0.016 0.000 1.122 83 N CA 0.127 53.106 53.050 -0.118 0.000 0.866 83 N CB 1.035 39.480 38.487 -0.071 0.000 0.970 83 N HN 0.135 nan 8.380 nan 0.000 0.462 84 V N -0.039 119.876 119.914 0.002 0.000 3.013 84 V HA 0.241 4.362 4.120 0.001 0.000 0.238 84 V C 0.829 177.007 176.094 0.139 0.000 1.161 84 V CA 0.443 62.788 62.300 0.075 0.000 1.170 84 V CB 0.507 32.378 31.823 0.080 0.000 0.917 84 V HN 0.012 nan 8.190 nan 0.000 0.478 85 L N 2.091 123.434 121.223 0.201 0.000 2.334 85 L HA 0.484 4.824 4.340 0.001 0.000 0.272 85 L C -2.386 174.812 176.870 0.546 0.000 1.020 85 L CA -1.858 53.170 54.840 0.313 0.000 0.812 85 L CB 1.728 43.963 42.059 0.293 0.000 1.264 85 L HN 0.071 nan 8.230 nan 0.000 0.439 86 P HA 0.092 nan 4.420 nan 0.000 0.274 86 P C -0.033 177.256 177.300 -0.017 0.000 1.246 86 P CA -0.334 62.921 63.100 0.258 0.000 0.795 86 P CB 0.976 32.762 31.700 0.144 0.000 1.006 87 E N 0.214 120.078 120.200 -0.560 0.000 2.097 87 E HA -0.168 4.182 4.350 0.001 0.000 0.196 87 E C -0.181 176.034 176.600 -0.642 0.000 1.000 87 E CA 1.519 57.203 56.400 -1.193 0.000 0.804 87 E CB -0.035 29.093 29.700 -0.953 0.000 0.740 87 E HN 0.487 nan 8.360 nan 0.000 0.454 88 W N 0.361 121.514 121.300 -0.245 0.000 2.478 88 W HA 0.344 5.004 4.660 -0.000 0.000 0.318 88 W C -0.182 176.294 176.519 -0.072 0.000 1.062 88 W CA -0.709 56.551 57.345 -0.141 0.000 1.210 88 W CB 1.207 30.559 29.460 -0.180 0.000 1.325 88 W HN -0.230 nan 8.180 nan 0.000 0.496 89 V N 0.309 120.321 119.914 0.164 0.000 3.103 89 V HA 0.695 4.815 4.120 0.001 0.000 0.311 89 V C -0.840 175.292 176.094 0.063 0.000 1.322 89 V CA -1.819 60.533 62.300 0.086 0.000 1.063 89 V CB 2.174 34.016 31.823 0.031 0.000 1.090 89 V HN 0.513 nan 8.190 nan 0.000 0.462 90 R N -0.068 120.422 120.500 -0.018 0.000 2.686 90 R HA 0.814 5.154 4.340 0.001 0.000 0.283 90 R C -1.276 174.892 176.300 -0.219 0.000 0.978 90 R CA -0.539 55.524 56.100 -0.062 0.000 0.897 90 R CB 2.350 32.616 30.300 -0.057 0.000 1.192 90 R HN 1.008 nan 8.270 nan 0.000 0.457 91 V N -0.725 119.032 119.914 -0.260 0.000 2.667 91 V HA 1.022 5.143 4.120 0.001 0.000 0.308 91 V C 0.034 175.899 176.094 -0.383 0.000 1.048 91 V CA -0.363 61.653 62.300 -0.473 0.000 0.928 91 V CB 1.609 33.127 31.823 -0.509 0.000 1.004 91 V HN 0.910 nan 8.190 nan 0.000 0.444 92 G N 2.202 110.468 108.800 -0.890 0.000 2.606 92 G HA2 0.635 4.595 3.960 0.001 0.000 0.300 92 G HA3 0.635 4.595 3.960 0.001 0.000 0.300 92 G C -1.957 172.421 174.900 -0.871 0.000 1.360 92 G CA -1.010 43.665 45.100 -0.709 0.000 0.783 92 G HN 0.862 nan 8.290 nan 0.000 0.484 93 L N 0.401 121.302 121.223 -0.538 0.000 2.362 93 L HA 0.782 5.122 4.340 0.001 0.000 0.271 93 L C -0.019 176.815 176.870 -0.060 0.000 1.002 93 L CA -0.830 53.751 54.840 -0.432 0.000 0.818 93 L CB 2.246 43.822 42.059 -0.804 0.000 1.298 93 L HN 0.575 nan 8.230 nan 0.000 0.420 94 S N 1.274 116.949 115.700 -0.042 0.000 2.599 94 S HA 0.968 5.439 4.470 0.001 0.000 0.287 94 S C -1.317 173.207 174.600 -0.127 0.000 1.105 94 S CA -0.190 57.953 58.200 -0.095 0.000 0.899 94 S CB 2.059 65.116 63.200 -0.238 0.000 1.100 94 S HN 0.798 nan 8.310 nan 0.000 0.482 95 A N 1.512 124.262 122.820 -0.116 0.000 2.608 95 A HA 0.860 5.180 4.320 0.001 0.000 0.292 95 A C -0.860 176.685 177.584 -0.065 0.000 1.066 95 A CA -0.288 51.702 52.037 -0.080 0.000 0.676 95 A CB 1.098 20.057 19.000 -0.069 0.000 1.277 95 A HN 1.704 nan 8.150 nan 0.000 0.413 96 S N -0.663 115.016 115.700 -0.035 0.000 2.588 96 S HA 0.914 5.385 4.470 0.001 0.000 0.269 96 S C -0.521 174.075 174.600 -0.008 0.000 1.157 96 S CA 0.080 58.262 58.200 -0.031 0.000 0.824 96 S CB 1.401 64.578 63.200 -0.039 0.000 1.126 96 S HN 2.204 nan 8.310 nan 0.000 0.464 97 T N -1.844 112.700 114.554 -0.017 0.000 2.901 97 T HA 0.917 5.267 4.350 0.001 0.000 0.293 97 T C 0.407 175.080 174.700 -0.046 0.000 1.084 97 T CA -0.244 61.849 62.100 -0.012 0.000 1.008 97 T CB 1.320 70.187 68.868 -0.001 0.000 1.170 97 T HN 1.309 nan 8.240 nan 0.000 0.509 98 G N -0.136 108.618 108.800 -0.077 0.000 3.259 98 G HA2 0.449 4.410 3.960 0.001 0.000 0.193 98 G HA3 0.449 4.410 3.960 0.001 0.000 0.193 98 G C 0.418 175.213 174.900 -0.174 0.000 1.457 98 G CA -0.203 44.821 45.100 -0.126 0.000 0.771 98 G HN 0.706 nan 8.290 nan 0.000 0.765 99 L N -0.562 120.480 121.223 -0.301 0.000 2.056 99 L HA 0.341 4.682 4.340 0.001 0.000 0.207 99 L C 0.546 177.131 176.870 -0.475 0.000 1.078 99 L CA 0.998 55.575 54.840 -0.439 0.000 0.749 99 L CB -0.441 41.220 42.059 -0.663 0.000 0.901 99 L HN 0.316 nan 8.230 nan 0.000 0.433 100 Y N 0.421 120.641 120.300 -0.132 0.000 2.458 100 Y HA 0.524 5.074 4.550 0.001 0.000 0.322 100 Y C 0.391 176.275 175.900 -0.027 0.000 1.259 100 Y CA -1.198 56.877 58.100 -0.043 0.000 1.302 100 Y CB 0.677 39.114 38.460 -0.038 0.000 1.314 100 Y HN -0.020 nan 8.280 nan 0.000 0.509 101 K N 0.298 120.824 120.400 0.211 0.000 2.466 101 K HA 0.656 4.977 4.320 0.001 0.000 0.277 101 K C -1.605 175.064 176.600 0.115 0.000 1.039 101 K CA -0.842 55.514 56.287 0.116 0.000 0.904 101 K CB 2.806 35.348 32.500 0.069 0.000 1.506 101 K HN 0.845 nan 8.250 nan 0.000 0.441 102 E N -0.689 119.563 120.200 0.088 0.000 2.422 102 E HA 0.245 4.596 4.350 0.001 0.000 0.280 102 E C -1.312 175.334 176.600 0.077 0.000 1.091 102 E CA -0.912 55.541 56.400 0.089 0.000 0.849 102 E CB 1.031 30.799 29.700 0.113 0.000 1.353 102 E HN 0.670 nan 8.360 nan 0.000 0.449 103 T N -0.625 113.979 114.554 0.083 0.000 2.889 103 T HA 0.428 4.779 4.350 0.001 0.000 0.291 103 T C -0.217 174.542 174.700 0.099 0.000 0.995 103 T CA -0.719 61.426 62.100 0.076 0.000 1.092 103 T CB 0.246 69.159 68.868 0.076 0.000 0.954 103 T HN 0.495 nan 8.240 nan 0.000 0.506 104 N N 1.445 120.188 118.700 0.072 0.000 2.886 104 N HA 0.262 5.003 4.740 0.001 0.000 0.285 104 N C -0.968 174.577 175.510 0.059 0.000 1.706 104 N CA -0.527 52.568 53.050 0.075 0.000 0.904 104 N CB 0.894 39.396 38.487 0.024 0.000 1.224 104 N HN 0.586 nan 8.380 nan 0.000 0.488 105 T N 1.497 116.118 114.554 0.110 0.000 2.780 105 T HA 0.301 4.652 4.350 0.001 0.000 0.294 105 T C 0.205 174.992 174.700 0.146 0.000 0.949 105 T CA -0.188 61.968 62.100 0.093 0.000 1.074 105 T CB 0.944 69.876 68.868 0.106 0.000 0.910 105 T HN 0.119 nan 8.240 nan 0.000 0.501 106 I N 4.795 125.404 120.570 0.065 0.000 2.330 106 I HA 0.213 4.384 4.170 0.001 0.000 0.289 106 I C 0.489 176.740 176.117 0.223 0.000 1.001 106 I CA -0.602 60.780 61.300 0.138 0.000 1.193 106 I CB 1.290 39.268 38.000 -0.037 0.000 1.345 106 I HN 0.529 nan 8.210 nan 0.000 0.461 107 L N 4.552 125.967 121.223 0.319 0.000 2.307 107 L HA 0.086 4.427 4.340 0.001 0.000 0.211 107 L C 0.900 178.055 176.870 0.474 0.000 1.099 107 L CA 0.834 55.880 54.840 0.343 0.000 0.816 107 L CB -0.265 41.926 42.059 0.220 0.000 0.952 107 L HN 0.801 nan 8.230 nan 0.000 0.455 108 S N -3.050 112.964 115.700 0.523 0.000 2.567 108 S HA 0.550 5.021 4.470 0.001 0.000 0.270 108 S C -2.004 173.015 174.600 0.700 0.000 1.152 108 S CA -0.809 57.704 58.200 0.521 0.000 0.835 108 S CB 1.740 65.124 63.200 0.306 0.000 1.115 108 S HN 0.089 nan 8.310 nan 0.000 0.459 109 W N 2.112 123.689 121.300 0.462 0.000 3.624 109 W HA 0.691 5.353 4.660 0.004 0.000 0.312 109 W C -1.500 175.248 176.519 0.381 0.000 1.203 109 W CA -0.159 57.485 57.345 0.498 0.000 1.225 109 W CB 1.453 31.304 29.460 0.652 0.000 1.321 109 W HN 1.392 nan 8.180 nan 0.000 0.506 110 S N 4.577 120.430 115.700 0.254 0.000 2.564 110 S HA 0.890 5.360 4.470 0.001 0.000 0.274 110 S C -1.704 172.674 174.600 -0.370 0.000 1.124 110 S CA -0.646 57.403 58.200 -0.252 0.000 0.869 110 S CB 2.708 65.853 63.200 -0.090 0.000 1.105 110 S HN 0.748 nan 8.310 nan 0.000 0.472 111 F N 0.509 119.800 119.950 -1.098 0.000 2.619 111 F HA 0.718 5.245 4.527 -0.000 0.000 0.308 111 F C -1.331 174.132 175.800 -0.562 0.000 1.097 111 F CA 0.019 57.523 58.000 -0.825 0.000 0.953 111 F CB 2.177 40.430 39.000 -1.245 0.000 1.287 111 F HN 0.781 nan 8.300 nan 0.000 0.446 112 T N 3.191 117.159 114.554 -0.977 0.000 2.971 112 T HA 0.558 4.908 4.350 0.001 0.000 0.304 112 T C -1.528 172.726 174.700 -0.744 0.000 1.038 112 T CA -0.788 60.978 62.100 -0.558 0.000 1.007 112 T CB 1.589 70.323 68.868 -0.224 0.000 1.055 112 T HN 0.637 nan 8.240 nan 0.000 0.451 113 S N 2.584 118.062 115.700 -0.369 0.000 2.547 113 S HA 0.750 5.220 4.470 0.001 0.000 0.281 113 S C -1.608 172.984 174.600 -0.014 0.000 1.118 113 S CA -0.795 57.331 58.200 -0.124 0.000 0.947 113 S CB 0.806 64.065 63.200 0.099 0.000 1.053 113 S HN 0.608 nan 8.310 nan 0.000 0.482 114 K N 3.111 123.521 120.400 0.017 0.000 2.498 114 K HA 0.538 4.859 4.320 0.001 0.000 0.254 114 K C -1.582 175.026 176.600 0.015 0.000 0.933 114 K CA -0.704 55.587 56.287 0.006 0.000 0.806 114 K CB 2.089 34.576 32.500 -0.020 0.000 1.301 114 K HN 0.539 nan 8.250 nan 0.000 0.432 115 L N 3.613 124.832 121.223 -0.006 0.000 2.388 115 L HA 0.337 4.678 4.340 0.001 0.000 0.267 115 L C -0.741 176.122 176.870 -0.012 0.000 0.995 115 L CA -0.907 53.917 54.840 -0.026 0.000 0.864 115 L CB 1.144 43.143 42.059 -0.100 0.000 1.216 115 L HN 0.328 nan 8.230 nan 0.000 0.430 116 K N 2.539 122.937 120.400 -0.003 0.000 2.264 116 K HA 0.423 4.744 4.320 0.001 0.000 0.277 116 K C -0.167 176.438 176.600 0.008 0.000 1.067 116 K CA -0.312 55.979 56.287 0.006 0.000 0.900 116 K CB 1.702 34.205 32.500 0.004 0.000 1.124 116 K HN 0.313 nan 8.250 nan 0.000 0.469 117 S N 1.695 117.403 115.700 0.014 0.000 2.655 117 S HA 0.039 4.509 4.470 0.001 0.000 0.265 117 S C 1.506 176.116 174.600 0.017 0.000 1.240 117 S CA -0.695 57.514 58.200 0.016 0.000 0.986 117 S CB 0.715 63.928 63.200 0.021 0.000 0.985 117 S HN 0.728 nan 8.310 nan 0.000 0.562 118 N N 0.809 119.519 118.700 0.017 0.000 2.166 118 N HA -0.112 4.628 4.740 0.001 0.000 0.186 118 N C -0.153 175.360 175.510 0.005 0.000 1.019 118 N CA 0.691 53.747 53.050 0.011 0.000 0.856 118 N CB -0.105 38.390 38.487 0.015 0.000 0.993 118 N HN 0.429 nan 8.380 nan 0.000 0.426 119 S N 0.727 116.433 115.700 0.009 0.000 2.510 119 S HA 0.016 4.487 4.470 0.001 0.000 0.279 119 S C 0.252 174.850 174.600 -0.003 0.000 1.284 119 S CA -0.315 57.886 58.200 0.001 0.000 1.059 119 S CB 1.212 64.420 63.200 0.013 0.000 0.901 119 S HN 0.296 nan 8.310 nan 0.000 0.491 120 T N 2.246 116.773 114.554 -0.045 0.000 2.934 120 T HA -0.003 4.347 4.350 0.001 0.000 0.306 120 T C 0.770 175.460 174.700 -0.017 0.000 1.042 120 T CA 0.672 62.717 62.100 -0.092 0.000 1.145 120 T CB -0.442 68.273 68.868 -0.254 0.000 0.982 120 T HN 0.911 nan 8.240 nan 0.000 0.544 121 H N 0.107 119.176 119.070 -0.001 0.000 3.631 121 H HA -0.154 4.403 4.556 0.001 0.000 0.202 121 H C 0.145 175.476 175.328 0.004 0.000 1.029 121 H CA 0.734 56.781 56.048 -0.000 0.000 1.208 121 H CB -0.866 28.896 29.762 0.000 0.000 1.124 121 H HN 0.577 nan 8.280 nan 0.000 0.329 122 E N 2.128 122.397 120.200 0.115 0.000 1.892 122 E HA 0.142 4.493 4.350 0.001 0.000 0.271 122 E C -0.574 176.056 176.600 0.051 0.000 1.146 122 E CA 0.041 56.483 56.400 0.072 0.000 1.096 122 E CB 0.393 30.125 29.700 0.053 0.000 1.155 122 E HN 0.197 nan 8.360 nan 0.000 0.458 123 T N 2.553 117.133 114.554 0.045 0.000 2.824 123 T HA 0.463 4.814 4.350 0.001 0.000 0.280 123 T C -0.322 174.396 174.700 0.030 0.000 0.995 123 T CA -0.953 61.163 62.100 0.027 0.000 1.009 123 T CB 0.875 69.750 68.868 0.013 0.000 0.955 123 T HN 0.159 nan 8.240 nan 0.000 0.452 124 N N 1.267 119.983 118.700 0.027 0.000 2.321 124 N HA 0.770 5.511 4.740 0.001 0.000 0.299 124 N C -1.029 174.504 175.510 0.040 0.000 1.048 124 N CA -0.548 52.529 53.050 0.045 0.000 0.836 124 N CB 1.914 40.433 38.487 0.054 0.000 1.269 124 N HN 0.868 nan 8.380 nan 0.000 0.486 125 A N 1.034 123.888 122.820 0.057 0.000 2.572 125 A HA 0.780 5.101 4.320 0.001 0.000 0.295 125 A C -1.811 175.830 177.584 0.095 0.000 1.072 125 A CA -0.511 51.558 52.037 0.053 0.000 0.691 125 A CB 1.294 20.305 19.000 0.018 0.000 1.291 125 A HN 0.530 nan 8.150 nan 0.000 0.404 126 L N 1.067 122.354 121.223 0.107 0.000 2.431 126 L HA 0.861 5.202 4.340 0.001 0.000 0.266 126 L C -1.204 175.742 176.870 0.126 0.000 0.978 126 L CA -0.076 54.861 54.840 0.161 0.000 0.822 126 L CB 2.165 44.375 42.059 0.253 0.000 1.310 126 L HN 0.998 nan 8.230 nan 0.000 0.409 127 H N 3.950 123.010 119.070 -0.016 0.000 3.042 127 H HA 0.662 5.217 4.556 -0.000 0.000 0.345 127 H C -1.894 173.351 175.328 -0.138 0.000 1.052 127 H CA -0.612 55.343 56.048 -0.154 0.000 1.311 127 H CB 1.214 30.885 29.762 -0.151 0.000 1.810 127 H HN 0.534 nan 8.280 nan 0.000 0.505 128 F N 3.093 122.460 119.950 -0.973 0.000 2.603 128 F HA 0.703 5.230 4.527 -0.000 0.000 0.317 128 F C -1.537 173.594 175.800 -1.115 0.000 1.066 128 F CA -1.368 56.017 58.000 -1.026 0.000 0.941 128 F CB 1.969 40.289 39.000 -1.134 0.000 1.291 128 F HN 0.572 nan 8.300 nan 0.000 0.472 129 M N 3.498 122.676 119.600 -0.703 0.000 2.255 129 M HA 0.527 5.007 4.480 0.001 0.000 0.275 129 M C -2.587 173.419 176.300 -0.490 0.000 1.050 129 M CA -0.260 54.746 55.300 -0.489 0.000 0.978 129 M CB 1.529 33.963 32.600 -0.277 0.000 1.761 129 M HN 0.686 nan 8.290 nan 0.000 0.479 130 F N 3.960 123.866 119.950 -0.075 0.000 2.402 130 F HA 0.447 4.974 4.527 0.001 0.000 0.355 130 F C 0.878 176.542 175.800 -0.227 0.000 1.123 130 F CA -0.564 57.278 58.000 -0.263 0.000 1.021 130 F CB 1.059 39.715 39.000 -0.574 0.000 1.160 130 F HN 0.594 nan 8.300 nan 0.000 0.451 131 N N 2.158 120.843 118.700 -0.025 0.000 2.205 131 N HA 0.024 4.765 4.740 0.001 0.000 0.201 131 N C -0.652 174.862 175.510 0.008 0.000 1.128 131 N CA 0.273 53.337 53.050 0.024 0.000 0.867 131 N CB 0.616 39.125 38.487 0.036 0.000 0.996 131 N HN 0.797 nan 8.380 nan 0.000 0.503 132 Q N -0.776 118.956 119.800 -0.114 0.000 2.468 132 Q HA 0.300 4.641 4.340 0.001 0.000 0.263 132 Q C -1.799 174.101 176.000 -0.168 0.000 0.979 132 Q CA -0.698 55.088 55.803 -0.029 0.000 0.932 132 Q CB 0.369 29.139 28.738 0.052 0.000 1.462 132 Q HN -0.195 nan 8.270 nan 0.000 0.403 133 F N 0.922 120.940 119.950 0.113 0.000 2.425 133 F HA 0.630 5.158 4.527 0.002 0.000 0.331 133 F C 0.369 176.199 175.800 0.049 0.000 1.085 133 F CA -0.457 57.579 58.000 0.060 0.000 1.028 133 F CB 2.232 41.234 39.000 0.005 0.000 1.177 133 F HN 0.562 nan 8.300 nan 0.000 0.487 134 S N 1.157 116.977 115.700 0.201 0.000 2.687 134 S HA 0.253 4.723 4.470 0.001 0.000 0.283 134 S C 1.073 175.735 174.600 0.104 0.000 1.170 134 S CA -0.950 57.324 58.200 0.124 0.000 1.008 134 S CB 1.711 64.964 63.200 0.089 0.000 1.026 134 S HN 0.668 nan 8.310 nan 0.000 0.541 135 K N 0.387 120.830 120.400 0.071 0.000 2.147 135 K HA -0.070 4.250 4.320 0.001 0.000 0.205 135 K C -0.029 176.594 176.600 0.037 0.000 1.049 135 K CA 1.241 57.557 56.287 0.049 0.000 0.936 135 K CB 0.154 32.676 32.500 0.037 0.000 0.722 135 K HN 0.465 nan 8.250 nan 0.000 0.446 136 D N 0.543 120.965 120.400 0.038 0.000 2.432 136 D HA 0.062 4.703 4.640 0.001 0.000 0.265 136 D C -1.529 174.791 176.300 0.032 0.000 1.160 136 D CA -0.330 53.685 54.000 0.025 0.000 0.911 136 D CB 1.050 41.858 40.800 0.015 0.000 1.052 136 D HN -0.090 nan 8.370 nan 0.000 0.508 137 Q N 2.754 122.577 119.800 0.039 0.000 2.503 137 Q HA 0.209 4.550 4.340 0.001 0.000 0.227 137 Q C 0.673 176.683 176.000 0.017 0.000 1.109 137 Q CA -0.152 55.679 55.803 0.047 0.000 0.922 137 Q CB 0.656 29.434 28.738 0.066 0.000 1.249 137 Q HN 0.217 nan 8.270 nan 0.000 0.530 138 K N 1.311 121.704 120.400 -0.011 0.000 2.442 138 K HA -0.087 4.234 4.320 0.001 0.000 0.198 138 K C 0.055 176.565 176.600 -0.150 0.000 1.042 138 K CA 1.095 57.337 56.287 -0.075 0.000 0.958 138 K CB 0.405 32.836 32.500 -0.116 0.000 0.766 138 K HN 0.591 nan 8.250 nan 0.000 0.474 139 D N -0.004 120.352 120.400 -0.074 0.000 2.342 139 D HA 0.033 4.673 4.640 0.001 0.000 0.221 139 D C 0.148 176.415 176.300 -0.055 0.000 1.101 139 D CA 0.047 53.968 54.000 -0.133 0.000 0.837 139 D CB 0.069 40.851 40.800 -0.031 0.000 0.938 139 D HN 0.024 nan 8.370 nan 0.000 0.508 140 L N 0.427 121.670 121.223 0.034 0.000 2.362 140 L HA 0.486 4.827 4.340 0.001 0.000 0.271 140 L C -0.377 176.536 176.870 0.070 0.000 1.002 140 L CA -1.075 53.794 54.840 0.047 0.000 0.818 140 L CB 2.643 44.712 42.059 0.016 0.000 1.298 140 L HN -0.185 nan 8.230 nan 0.000 0.420 141 I N 4.128 124.716 120.570 0.030 0.000 2.307 141 I HA 0.297 4.468 4.170 0.001 0.000 0.289 141 I C -0.449 175.663 176.117 -0.008 0.000 1.021 141 I CA -0.338 60.958 61.300 -0.008 0.000 1.224 141 I CB 1.109 39.051 38.000 -0.098 0.000 1.376 141 I HN 0.313 nan 8.210 nan 0.000 0.470 142 L N 7.285 128.501 121.223 -0.011 0.000 2.275 142 L HA 0.438 4.779 4.340 0.001 0.000 0.288 142 L C -0.176 176.675 176.870 -0.032 0.000 1.046 142 L CA -0.400 54.424 54.840 -0.026 0.000 0.805 142 L CB 0.974 43.014 42.059 -0.033 0.000 1.193 142 L HN 0.581 nan 8.230 nan 0.000 0.426 143 Q N 1.506 121.282 119.800 -0.039 0.000 2.399 143 Q HA 0.672 5.013 4.340 0.001 0.000 0.276 143 Q C 0.455 176.422 176.000 -0.054 0.000 1.098 143 Q CA -0.272 55.504 55.803 -0.046 0.000 0.827 143 Q CB 2.463 31.172 28.738 -0.048 0.000 1.386 143 Q HN 0.795 nan 8.270 nan 0.000 0.443 144 G N 1.610 110.377 108.800 -0.055 0.000 2.550 144 G HA2 -0.289 3.672 3.960 0.001 0.000 0.277 144 G HA3 -0.289 3.672 3.960 0.001 0.000 0.277 144 G C -0.268 174.603 174.900 -0.049 0.000 1.190 144 G CA 0.224 45.290 45.100 -0.056 0.000 0.971 144 G HN 0.750 nan 8.290 nan 0.000 0.559 145 D N 1.951 122.320 120.400 -0.051 0.000 2.325 145 D HA 0.445 5.085 4.640 0.001 0.000 0.225 145 D C 1.279 177.549 176.300 -0.050 0.000 1.096 145 D CA 0.827 54.800 54.000 -0.045 0.000 0.844 145 D CB -0.138 40.638 40.800 -0.040 0.000 0.925 145 D HN 0.858 nan 8.370 nan 0.000 0.513 146 A N 1.129 123.913 122.820 -0.060 0.000 2.477 146 A HA 0.452 4.773 4.320 0.001 0.000 0.246 146 A C 0.820 178.364 177.584 -0.068 0.000 1.078 146 A CA 0.061 52.053 52.037 -0.075 0.000 0.770 146 A CB 0.174 19.122 19.000 -0.086 0.000 1.011 146 A HN 0.179 nan 8.150 nan 0.000 0.494 147 T N -0.800 113.707 114.554 -0.078 0.000 2.864 147 T HA 0.812 5.162 4.350 0.001 0.000 0.299 147 T C -0.334 174.316 174.700 -0.083 0.000 1.166 147 T CA -0.031 62.032 62.100 -0.062 0.000 1.007 147 T CB 1.574 70.420 68.868 -0.038 0.000 1.219 147 T HN 1.307 nan 8.240 nan 0.000 0.506 148 T N -2.509 112.015 114.554 -0.050 0.000 2.907 148 T HA 0.789 5.140 4.350 0.001 0.000 0.290 148 T C 1.039 175.755 174.700 0.027 0.000 1.066 148 T CA -0.097 61.986 62.100 -0.029 0.000 1.012 148 T CB 1.198 70.075 68.868 0.015 0.000 1.184 148 T HN 2.155 nan 8.240 nan 0.000 0.522 149 G N 0.615 109.459 108.800 0.074 0.000 2.284 149 G HA2 -0.217 3.744 3.960 0.001 0.000 0.216 149 G HA3 -0.217 3.744 3.960 0.001 0.000 0.216 149 G C 0.299 175.238 174.900 0.065 0.000 1.009 149 G CA -0.054 45.091 45.100 0.075 0.000 0.625 149 G HN 1.166 nan 8.290 nan 0.000 0.501 150 T N 2.402 116.985 114.554 0.048 0.000 2.771 150 T HA 0.435 4.785 4.350 0.001 0.000 0.277 150 T C 0.514 175.252 174.700 0.063 0.000 0.919 150 T CA 0.896 63.023 62.100 0.044 0.000 1.163 150 T CB 0.446 69.332 68.868 0.028 0.000 0.876 150 T HN 0.452 nan 8.240 nan 0.000 0.545 151 D N 2.109 122.549 120.400 0.067 0.000 3.076 151 D HA -0.163 4.478 4.640 0.001 0.000 0.218 151 D C 1.223 177.588 176.300 0.108 0.000 1.156 151 D CA 1.905 55.951 54.000 0.077 0.000 0.921 151 D CB -1.423 39.420 40.800 0.072 0.000 1.113 151 D HN 1.103 nan 8.370 nan 0.000 0.418 152 G N -1.124 107.752 108.800 0.127 0.000 2.160 152 G HA2 -0.337 3.624 3.960 0.001 0.000 0.251 152 G HA3 -0.337 3.624 3.960 0.001 0.000 0.251 152 G C 0.097 175.176 174.900 0.299 0.000 1.008 152 G CA 0.294 45.507 45.100 0.187 0.000 0.724 152 G HN 0.447 nan 8.290 nan 0.000 0.514 153 N N -0.906 117.924 118.700 0.217 0.000 2.432 153 N HA 0.711 5.452 4.740 0.001 0.000 0.292 153 N C -0.599 174.882 175.510 -0.049 0.000 1.193 153 N CA -0.782 52.377 53.050 0.182 0.000 0.878 153 N CB 1.661 40.214 38.487 0.110 0.000 1.252 153 N HN 0.277 nan 8.380 nan 0.000 0.520 154 L N 1.105 122.128 121.223 -0.334 0.000 2.280 154 L HA 0.383 4.723 4.340 0.001 0.000 0.287 154 L C -0.581 176.142 176.870 -0.245 0.000 1.023 154 L CA -0.221 54.308 54.840 -0.519 0.000 0.819 154 L CB 0.580 41.988 42.059 -1.085 0.000 1.212 154 L HN 0.308 nan 8.230 nan 0.000 0.420 155 E N 6.170 126.275 120.200 -0.159 0.000 2.055 155 E HA 0.181 4.531 4.350 0.001 0.000 0.274 155 E C 0.794 177.333 176.600 -0.102 0.000 0.949 155 E CA -0.189 56.158 56.400 -0.089 0.000 0.775 155 E CB 1.585 31.257 29.700 -0.047 0.000 1.097 155 E HN 0.765 nan 8.360 nan 0.000 0.404 156 L N 1.472 122.634 121.223 -0.102 0.000 2.093 156 L HA -0.102 4.239 4.340 0.001 0.000 0.208 156 L C 1.382 178.209 176.870 -0.072 0.000 1.085 156 L CA 1.203 55.980 54.840 -0.105 0.000 0.755 156 L CB -0.238 41.752 42.059 -0.115 0.000 0.904 156 L HN 0.413 nan 8.230 nan 0.000 0.435 157 T N -3.036 111.490 114.554 -0.048 0.000 2.942 157 T HA 0.392 4.743 4.350 0.001 0.000 0.289 157 T C -0.203 174.482 174.700 -0.024 0.000 1.044 157 T CA -0.929 61.151 62.100 -0.034 0.000 1.023 157 T CB 2.140 70.995 68.868 -0.022 0.000 1.123 157 T HN -0.012 nan 8.240 nan 0.000 0.512 158 R N 0.969 121.456 120.500 -0.021 0.000 2.449 158 R HA 0.445 4.786 4.340 0.001 0.000 0.296 158 R C -0.288 176.010 176.300 -0.004 0.000 1.047 158 R CA -0.306 55.785 56.100 -0.015 0.000 1.018 158 R CB -0.249 30.041 30.300 -0.016 0.000 0.962 158 R HN 0.695 nan 8.270 nan 0.000 0.428 159 V N 2.042 121.956 119.914 -0.001 0.000 2.656 159 V HA 0.560 4.680 4.120 0.001 0.000 0.307 159 V C 0.053 176.151 176.094 0.006 0.000 1.051 159 V CA -0.759 61.545 62.300 0.008 0.000 0.893 159 V CB 1.704 33.535 31.823 0.014 0.000 0.999 159 V HN 0.940 nan 8.190 nan 0.000 0.426 160 S N 3.003 118.708 115.700 0.008 0.000 2.617 160 S HA 0.187 4.658 4.470 0.001 0.000 0.259 160 S C 1.477 176.082 174.600 0.009 0.000 1.301 160 S CA 0.196 58.400 58.200 0.007 0.000 0.984 160 S CB 0.907 64.111 63.200 0.008 0.000 0.954 160 S HN 1.799 nan 8.310 nan 0.000 0.572 161 S N 1.167 116.872 115.700 0.008 0.000 2.399 161 S HA -0.223 4.248 4.470 0.001 0.000 0.231 161 S C 1.276 175.883 174.600 0.012 0.000 1.022 161 S CA 1.213 59.419 58.200 0.010 0.000 0.983 161 S CB -1.185 62.020 63.200 0.008 0.000 0.803 161 S HN 0.960 nan 8.310 nan 0.000 0.480 162 N N 1.157 119.864 118.700 0.012 0.000 2.461 162 N HA 0.308 5.048 4.740 0.001 0.000 0.188 162 N C 1.145 176.664 175.510 0.015 0.000 1.134 162 N CA 0.615 53.673 53.050 0.013 0.000 0.878 162 N CB -0.358 38.136 38.487 0.011 0.000 0.972 162 N HN 0.556 nan 8.380 nan 0.000 0.456 163 G N -1.432 107.378 108.800 0.017 0.000 2.175 163 G HA2 -0.276 3.685 3.960 0.001 0.000 0.244 163 G HA3 -0.276 3.685 3.960 0.001 0.000 0.244 163 G C -0.252 174.661 174.900 0.021 0.000 0.982 163 G CA 0.177 45.290 45.100 0.021 0.000 0.641 163 G HN 0.397 nan 8.290 nan 0.000 0.527 164 S N 3.282 118.993 115.700 0.018 0.000 2.499 164 S HA 0.518 4.989 4.470 0.001 0.000 0.275 164 S C -1.610 173.003 174.600 0.021 0.000 1.257 164 S CA -0.619 57.593 58.200 0.020 0.000 1.050 164 S CB 1.774 64.984 63.200 0.017 0.000 0.937 164 S HN 0.414 nan 8.310 nan 0.000 0.490 165 P HA 0.105 nan 4.420 nan 0.000 0.271 165 P C -0.976 176.338 177.300 0.023 0.000 1.218 165 P CA -0.424 62.693 63.100 0.028 0.000 0.780 165 P CB 0.574 32.299 31.700 0.041 0.000 0.901 166 Q N 0.921 120.730 119.800 0.014 0.000 2.301 166 Q HA 0.546 4.886 4.340 0.001 0.000 0.267 166 Q C 0.608 176.609 176.000 0.001 0.000 1.035 166 Q CA -0.730 55.077 55.803 0.006 0.000 0.856 166 Q CB 1.850 30.586 28.738 -0.003 0.000 1.337 166 Q HN 0.523 nan 8.270 nan 0.000 0.450 167 G N -0.189 108.606 108.800 -0.008 0.000 2.547 167 G HA2 0.299 4.260 3.960 0.001 0.000 0.291 167 G HA3 0.299 4.260 3.960 0.001 0.000 0.291 167 G C -0.181 174.696 174.900 -0.038 0.000 1.211 167 G CA -0.442 44.642 45.100 -0.026 0.000 0.950 167 G HN 0.629 nan 8.290 nan 0.000 0.504 168 S N -1.758 113.910 115.700 -0.053 0.000 3.581 168 S HA -0.173 4.297 4.470 0.001 0.000 0.354 168 S C 0.415 174.989 174.600 -0.043 0.000 1.059 168 S CA 1.026 59.194 58.200 -0.053 0.000 1.060 168 S CB -1.474 61.694 63.200 -0.053 0.000 0.908 168 S HN 1.023 nan 8.310 nan 0.000 0.475 169 S N -0.374 115.302 115.700 -0.039 0.000 2.568 169 S HA 0.847 5.318 4.470 0.001 0.000 0.302 169 S C -0.619 173.955 174.600 -0.044 0.000 1.082 169 S CA -0.169 58.008 58.200 -0.037 0.000 1.009 169 S CB 2.084 65.267 63.200 -0.028 0.000 1.069 169 S HN 0.852 nan 8.310 nan 0.000 0.500 170 V N 2.731 122.614 119.914 -0.052 0.000 2.891 170 V HA 0.907 5.028 4.120 0.001 0.000 0.304 170 V C -0.350 175.701 176.094 -0.072 0.000 1.171 170 V CA 0.415 62.675 62.300 -0.066 0.000 0.943 170 V CB 1.553 33.331 31.823 -0.076 0.000 1.037 170 V HN 1.168 nan 8.190 nan 0.000 0.427 171 G N 5.168 113.918 108.800 -0.083 0.000 2.720 171 G HA2 0.794 4.755 3.960 0.001 0.000 0.295 171 G HA3 0.794 4.755 3.960 0.001 0.000 0.295 171 G C -1.726 173.118 174.900 -0.094 0.000 1.437 171 G CA -0.861 44.190 45.100 -0.083 0.000 0.886 171 G HN 0.830 nan 8.290 nan 0.000 0.509 172 R N -0.856 119.598 120.500 -0.077 0.000 2.799 172 R HA 0.832 5.173 4.340 0.001 0.000 0.270 172 R C -1.079 175.200 176.300 -0.036 0.000 1.010 172 R CA -0.844 55.230 56.100 -0.043 0.000 0.916 172 R CB 2.630 32.931 30.300 0.001 0.000 1.228 172 R HN 0.924 nan 8.270 nan 0.000 0.469 173 A N 1.918 124.724 122.820 -0.025 0.000 2.414 173 A HA 0.593 4.914 4.320 0.001 0.000 0.286 173 A C -1.572 176.042 177.584 0.051 0.000 1.073 173 A CA -0.549 51.480 52.037 -0.014 0.000 0.727 173 A CB 0.699 19.654 19.000 -0.075 0.000 1.215 173 A HN 0.369 nan 8.150 nan 0.000 0.430 174 L N 1.943 123.214 121.223 0.080 0.000 2.334 174 L HA 0.617 4.958 4.340 0.001 0.000 0.273 174 L C -0.121 176.839 176.870 0.151 0.000 1.013 174 L CA -0.479 54.414 54.840 0.088 0.000 0.816 174 L CB 1.264 43.317 42.059 -0.009 0.000 1.278 174 L HN 0.680 nan 8.230 nan 0.000 0.431 175 F N 0.781 120.732 119.950 0.003 0.000 2.484 175 F HA 0.061 4.588 4.527 -0.001 0.000 0.360 175 F C 1.094 176.852 175.800 -0.071 0.000 1.101 175 F CA 0.029 57.932 58.000 -0.162 0.000 1.251 175 F CB 0.474 39.189 39.000 -0.475 0.000 1.132 175 F HN 0.474 nan 8.300 nan 0.000 0.570 176 Y N 4.145 123.921 120.300 -0.872 0.000 2.128 176 Y HA -0.040 4.512 4.550 0.004 0.000 0.284 176 Y C 1.245 176.873 175.900 -0.453 0.000 1.154 176 Y CA 1.601 59.340 58.100 -0.603 0.000 1.149 176 Y CB -0.485 37.616 38.460 -0.599 0.000 0.976 176 Y HN 0.578 nan 8.280 nan 0.000 0.505 177 A N 0.731 123.309 122.820 -0.403 0.000 2.331 177 A HA 0.404 4.725 4.320 0.001 0.000 0.283 177 A C -2.460 175.217 177.584 0.155 0.000 1.142 177 A CA -1.467 50.567 52.037 -0.004 0.000 0.812 177 A CB -0.192 18.904 19.000 0.159 0.000 1.074 177 A HN 0.138 nan 8.150 nan 0.000 0.497 178 P HA 0.291 nan 4.420 nan 0.000 0.271 178 P C -0.816 176.744 177.300 0.433 0.000 1.218 178 P CA -0.059 63.187 63.100 0.243 0.000 0.780 178 P CB 0.862 32.672 31.700 0.184 0.000 0.901 179 V N 2.664 122.795 119.914 0.361 0.000 2.459 179 V HA 0.178 4.298 4.120 0.001 0.000 0.295 179 V C 0.225 176.350 176.094 0.051 0.000 1.029 179 V CA -0.459 62.009 62.300 0.279 0.000 0.874 179 V CB 1.085 33.037 31.823 0.215 0.000 0.985 179 V HN 0.576 nan 8.190 nan 0.000 0.438 180 H N 3.784 122.614 119.070 -0.400 0.000 3.014 180 H HA 0.212 4.769 4.556 0.000 0.000 0.266 180 H C 0.998 176.073 175.328 -0.422 0.000 1.455 180 H CA -0.528 54.912 56.048 -1.015 0.000 1.402 180 H CB 0.682 29.740 29.762 -1.174 0.000 1.626 180 H HN 0.664 nan 8.280 nan 0.000 0.520 181 I N 5.502 125.993 120.570 -0.132 0.000 2.614 181 I HA -0.108 4.062 4.170 0.001 0.000 0.258 181 I C 0.012 176.247 176.117 0.195 0.000 1.189 181 I CA 0.747 62.091 61.300 0.074 0.000 1.462 181 I CB -0.021 38.064 38.000 0.142 0.000 1.092 181 I HN 0.567 nan 8.210 nan 0.000 0.442 182 W N 0.492 121.736 121.300 -0.093 0.000 3.161 182 W HA 0.483 5.144 4.660 0.002 0.000 0.314 182 W C -1.515 174.889 176.519 -0.191 0.000 1.245 182 W CA -0.883 56.402 57.345 -0.101 0.000 1.191 182 W CB 0.045 29.519 29.460 0.024 0.000 1.392 182 W HN 0.104 nan 8.180 nan 0.000 0.568 183 E N -0.131 120.180 120.200 0.185 0.000 2.372 183 E HA 0.378 4.729 4.350 0.001 0.000 0.279 183 E C 0.301 177.066 176.600 0.274 0.000 0.946 183 E CA -0.281 56.177 56.400 0.096 0.000 0.769 183 E CB 1.997 31.574 29.700 -0.204 0.000 1.230 183 E HN 0.336 nan 8.360 nan 0.000 0.442 184 S N 2.036 117.916 115.700 0.299 0.000 2.387 184 S HA -0.239 4.232 4.470 0.001 0.000 0.230 184 S C 1.639 176.315 174.600 0.127 0.000 1.035 184 S CA 1.698 60.035 58.200 0.228 0.000 1.014 184 S CB -0.732 62.593 63.200 0.208 0.000 0.836 184 S HN 0.590 nan 8.310 nan 0.000 0.466 185 S N 1.796 117.554 115.700 0.096 0.000 2.562 185 S HA 0.520 4.991 4.470 0.001 0.000 0.221 185 S C 0.793 175.420 174.600 0.044 0.000 0.975 185 S CA 0.064 58.301 58.200 0.062 0.000 0.918 185 S CB -0.521 62.713 63.200 0.055 0.000 0.772 185 S HN 0.772 nan 8.310 nan 0.000 0.531 186 A N 1.213 124.060 122.820 0.045 0.000 2.425 186 A HA 0.550 4.871 4.320 0.001 0.000 0.249 186 A C 1.153 178.754 177.584 0.028 0.000 1.084 186 A CA -0.529 51.525 52.037 0.028 0.000 0.781 186 A CB 0.401 19.415 19.000 0.023 0.000 1.019 186 A HN 0.167 nan 8.150 nan 0.000 0.490 187 V N 2.168 122.091 119.914 0.015 0.000 2.599 187 V HA 0.014 4.134 4.120 0.001 0.000 0.245 187 V C 0.338 176.431 176.094 -0.002 0.000 1.046 187 V CA 1.247 63.550 62.300 0.005 0.000 1.065 187 V CB -0.072 31.751 31.823 0.001 0.000 0.703 187 V HN 0.603 nan 8.190 nan 0.000 0.464 188 V N -0.233 119.681 119.914 -0.000 0.000 2.733 188 V HA 0.850 4.970 4.120 0.001 0.000 0.306 188 V C -0.559 175.542 176.094 0.012 0.000 1.084 188 V CA -0.504 61.790 62.300 -0.010 0.000 0.905 188 V CB 1.456 33.263 31.823 -0.027 0.000 1.010 188 V HN 0.207 nan 8.190 nan 0.000 0.424 189 A N 3.397 126.239 122.820 0.037 0.000 2.371 189 A HA 1.031 5.352 4.320 0.001 0.000 0.311 189 A C -0.242 177.412 177.584 0.118 0.000 1.068 189 A CA -0.147 51.950 52.037 0.099 0.000 0.744 189 A CB 1.856 20.963 19.000 0.178 0.000 1.239 189 A HN 1.560 nan 8.150 nan 0.000 0.435 190 S N 0.583 116.367 115.700 0.141 0.000 2.567 190 S HA 0.851 5.322 4.470 0.001 0.000 0.270 190 S C -0.865 173.842 174.600 0.179 0.000 1.152 190 S CA -0.634 57.632 58.200 0.110 0.000 0.835 190 S CB 0.952 64.122 63.200 -0.049 0.000 1.115 190 S HN 1.889 nan 8.310 nan 0.000 0.459 191 F N -0.742 119.255 119.950 0.079 0.000 2.643 191 F HA 0.918 5.446 4.527 0.001 0.000 0.314 191 F C -0.920 174.826 175.800 -0.091 0.000 1.096 191 F CA -0.761 57.185 58.000 -0.091 0.000 0.953 191 F CB 1.561 40.570 39.000 0.014 0.000 1.345 191 F HN 0.927 nan 8.300 nan 0.000 0.468 192 E N 1.541 121.739 120.200 -0.003 0.000 2.304 192 E HA 0.722 5.073 4.350 0.001 0.000 0.277 192 E C -2.064 174.536 176.600 -0.001 0.000 0.898 192 E CA -0.991 55.399 56.400 -0.016 0.000 0.764 192 E CB 2.169 31.815 29.700 -0.090 0.000 1.216 192 E HN 1.198 nan 8.360 nan 0.000 0.419 193 A N 2.666 125.541 122.820 0.091 0.000 2.435 193 A HA 0.834 5.154 4.320 0.001 0.000 0.304 193 A C -1.012 176.634 177.584 0.102 0.000 1.064 193 A CA -0.518 51.594 52.037 0.125 0.000 0.727 193 A CB 2.314 21.254 19.000 -0.099 0.000 1.284 193 A HN 0.467 nan 8.150 nan 0.000 0.415 194 T N 1.538 116.228 114.554 0.228 0.000 2.993 194 T HA 0.681 5.032 4.350 0.001 0.000 0.312 194 T C -1.224 173.692 174.700 0.361 0.000 1.115 194 T CA -0.191 61.961 62.100 0.087 0.000 1.027 194 T CB 0.850 69.723 68.868 0.008 0.000 1.116 194 T HN 1.161 nan 8.240 nan 0.000 0.464 195 F N -0.576 119.421 119.950 0.078 0.000 2.641 195 F HA 0.800 5.327 4.527 0.001 0.000 0.308 195 F C -0.393 175.499 175.800 0.152 0.000 1.105 195 F CA -1.129 56.985 58.000 0.190 0.000 0.964 195 F CB 1.088 40.183 39.000 0.159 0.000 1.294 195 F HN 0.521 nan 8.300 nan 0.000 0.442 196 T N 0.679 115.436 114.554 0.338 0.000 2.823 196 T HA 0.821 5.172 4.350 0.001 0.000 0.279 196 T C -0.972 173.917 174.700 0.316 0.000 0.998 196 T CA -0.537 61.639 62.100 0.127 0.000 0.994 196 T CB 1.499 70.389 68.868 0.037 0.000 0.960 196 T HN 0.881 nan 8.240 nan 0.000 0.448 197 F N 1.150 121.199 119.950 0.165 0.000 2.620 197 F HA 0.813 5.341 4.527 0.001 0.000 0.320 197 F C -1.402 174.505 175.800 0.179 0.000 1.069 197 F CA -2.025 56.096 58.000 0.202 0.000 0.953 197 F CB 1.624 40.779 39.000 0.259 0.000 1.322 197 F HN 0.576 nan 8.300 nan 0.000 0.479 198 L N 3.866 125.288 121.223 0.330 0.000 2.485 198 L HA 0.543 4.883 4.340 0.001 0.000 0.260 198 L C -1.637 175.413 176.870 0.300 0.000 0.998 198 L CA -0.314 54.669 54.840 0.238 0.000 0.883 198 L CB 0.991 43.138 42.059 0.148 0.000 1.196 198 L HN 0.758 nan 8.230 nan 0.000 0.443 199 I N 5.152 125.953 120.570 0.385 0.000 2.336 199 I HA 0.385 4.556 4.170 0.001 0.000 0.292 199 I C -0.160 176.073 176.117 0.194 0.000 0.991 199 I CA -0.229 61.255 61.300 0.306 0.000 1.227 199 I CB 1.624 39.854 38.000 0.383 0.000 1.366 199 I HN 0.498 nan 8.210 nan 0.000 0.466 200 K N 5.262 125.742 120.400 0.134 0.000 2.525 200 K HA 0.623 4.944 4.320 0.001 0.000 0.254 200 K C -1.386 175.252 176.600 0.063 0.000 0.934 200 K CA -0.491 55.846 56.287 0.083 0.000 0.802 200 K CB 1.954 34.496 32.500 0.070 0.000 1.295 200 K HN 0.637 nan 8.250 nan 0.000 0.433 201 S N 2.897 118.619 115.700 0.036 0.000 2.571 201 S HA 0.461 4.932 4.470 0.001 0.000 0.284 201 S C -2.496 172.096 174.600 -0.015 0.000 1.128 201 S CA -1.192 57.022 58.200 0.023 0.000 0.970 201 S CB 1.875 65.097 63.200 0.037 0.000 1.039 201 S HN 0.515 nan 8.310 nan 0.000 0.485 202 P HA 0.006 nan 4.420 nan 0.000 0.219 202 P C 0.831 178.080 177.300 -0.085 0.000 1.154 202 P CA 0.898 63.976 63.100 -0.035 0.000 0.826 202 P CB -0.090 31.602 31.700 -0.012 0.000 0.795 203 D N -0.966 119.374 120.400 -0.101 0.000 2.403 203 D HA -0.103 4.538 4.640 0.001 0.000 0.227 203 D C 0.584 176.556 176.300 -0.547 0.000 0.995 203 D CA 1.008 54.865 54.000 -0.238 0.000 0.928 203 D CB -0.866 39.873 40.800 -0.101 0.000 0.887 203 D HN -0.002 nan 8.370 nan 0.000 0.529 204 S N -1.298 114.207 115.700 -0.324 0.000 2.450 204 S HA -0.251 4.220 4.470 0.001 0.000 0.248 204 S C -0.226 174.225 174.600 -0.248 0.000 1.240 204 S CA 1.398 59.431 58.200 -0.280 0.000 1.532 204 S CB -1.890 61.154 63.200 -0.260 0.000 1.941 204 S HN 0.956 nan 8.310 nan 0.000 0.623 205 H N -0.759 118.260 119.070 -0.086 0.000 2.953 205 H HA 0.646 5.202 4.556 0.001 0.000 0.290 205 H C -2.829 172.461 175.328 -0.063 0.000 1.113 205 H CA -2.391 53.588 56.048 -0.115 0.000 1.454 205 H CB 0.415 30.032 29.762 -0.242 0.000 1.525 205 H HN 0.123 nan 8.280 nan 0.000 0.505 206 P HA 0.501 nan 4.420 nan 0.000 0.276 206 P C -0.634 176.818 177.300 0.253 0.000 1.252 206 P CA -0.436 62.768 63.100 0.174 0.000 0.802 206 P CB 1.682 33.454 31.700 0.119 0.000 1.035 207 A N 1.101 124.048 122.820 0.211 0.000 2.582 207 A HA 0.451 4.772 4.320 0.001 0.000 0.297 207 A C -0.651 176.999 177.584 0.110 0.000 1.059 207 A CA -0.384 51.761 52.037 0.181 0.000 0.705 207 A CB 0.641 19.668 19.000 0.045 0.000 1.279 207 A HN 0.412 nan 8.150 nan 0.000 0.404 208 D N -0.177 120.279 120.400 0.093 0.000 2.457 208 D HA 0.459 5.100 4.640 0.001 0.000 0.254 208 D C 0.684 177.064 176.300 0.133 0.000 1.097 208 D CA 1.302 55.375 54.000 0.120 0.000 0.870 208 D CB 1.153 41.993 40.800 0.067 0.000 1.253 208 D HN 1.326 nan 8.370 nan 0.000 0.500 209 G N -0.134 108.726 108.800 0.099 0.000 2.368 209 G HA2 0.258 4.219 3.960 0.001 0.000 0.302 209 G HA3 0.258 4.219 3.960 0.001 0.000 0.302 209 G C -1.821 173.094 174.900 0.025 0.000 1.329 209 G CA -0.950 44.203 45.100 0.089 0.000 0.935 209 G HN 0.009 nan 8.290 nan 0.000 0.590 210 I N 0.154 120.712 120.570 -0.019 0.000 2.785 210 I HA 0.784 4.954 4.170 0.001 0.000 0.302 210 I C 0.220 176.297 176.117 -0.067 0.000 1.069 210 I CA -1.036 60.219 61.300 -0.075 0.000 1.045 210 I CB 2.267 40.192 38.000 -0.125 0.000 1.236 210 I HN 1.122 nan 8.210 nan 0.000 0.429 211 A N 3.881 126.658 122.820 -0.072 0.000 2.517 211 A HA 0.638 4.959 4.320 0.001 0.000 0.297 211 A C -1.593 176.009 177.584 0.029 0.000 1.050 211 A CA -0.389 51.657 52.037 0.014 0.000 0.694 211 A CB 1.347 20.358 19.000 0.018 0.000 1.277 211 A HN 0.554 nan 8.150 nan 0.000 0.400 212 F N 3.684 123.628 119.950 -0.010 0.000 2.410 212 F HA 0.746 5.274 4.527 0.000 0.000 0.349 212 F C -0.783 175.087 175.800 0.118 0.000 1.117 212 F CA -1.203 56.766 58.000 -0.052 0.000 1.104 212 F CB 0.559 39.627 39.000 0.114 0.000 1.122 212 F HN 0.577 nan 8.300 nan 0.000 0.483 213 F N 5.404 124.839 119.950 -0.857 0.000 2.603 213 F HA 0.827 5.355 4.527 0.002 0.000 0.317 213 F C -1.874 173.492 175.800 -0.724 0.000 1.066 213 F CA -1.825 55.794 58.000 -0.635 0.000 0.941 213 F CB 1.126 39.901 39.000 -0.375 0.000 1.291 213 F HN 0.264 nan 8.300 nan 0.000 0.472 214 I N 2.408 122.774 120.570 -0.340 0.000 2.498 214 I HA 0.640 4.810 4.170 0.001 0.000 0.290 214 I C -0.658 175.452 176.117 -0.011 0.000 1.032 214 I CA -0.471 60.646 61.300 -0.306 0.000 1.073 214 I CB 2.171 40.038 38.000 -0.222 0.000 1.251 214 I HN 0.934 nan 8.210 nan 0.000 0.426 215 S N 3.843 119.547 115.700 0.007 0.000 2.705 215 S HA 0.496 4.967 4.470 0.001 0.000 0.280 215 S C -1.062 173.571 174.600 0.054 0.000 1.174 215 S CA -1.152 57.100 58.200 0.088 0.000 0.823 215 S CB 1.405 64.717 63.200 0.186 0.000 1.162 215 S HN 0.633 nan 8.310 nan 0.000 0.487 216 N N 0.432 119.166 118.700 0.057 0.000 2.479 216 N HA 0.126 4.866 4.740 0.001 0.000 0.257 216 N C 1.233 176.760 175.510 0.028 0.000 1.232 216 N CA -0.407 52.672 53.050 0.049 0.000 0.920 216 N CB 0.243 38.755 38.487 0.041 0.000 1.105 216 N HN 0.705 nan 8.380 nan 0.000 0.444 217 I N 0.085 120.668 120.570 0.022 0.000 2.143 217 I HA -0.341 3.830 4.170 0.001 0.000 0.245 217 I C 1.229 177.323 176.117 -0.040 0.000 1.068 217 I CA 1.873 63.167 61.300 -0.011 0.000 1.326 217 I CB -0.432 37.553 38.000 -0.025 0.000 1.028 217 I HN 0.638 nan 8.210 nan 0.000 0.412 218 D N 0.407 120.785 120.400 -0.036 0.000 2.434 218 D HA 0.007 4.648 4.640 0.001 0.000 0.232 218 D C 0.588 176.866 176.300 -0.037 0.000 1.166 218 D CA -0.037 53.934 54.000 -0.048 0.000 0.830 218 D CB -0.164 40.607 40.800 -0.049 0.000 0.960 218 D HN 0.042 nan 8.370 nan 0.000 0.497 219 S N 0.299 115.988 115.700 -0.018 0.000 2.560 219 S HA 0.332 4.802 4.470 0.001 0.000 0.284 219 S C 0.050 174.626 174.600 -0.041 0.000 1.327 219 S CA -0.292 57.896 58.200 -0.020 0.000 1.055 219 S CB 0.279 63.496 63.200 0.029 0.000 0.868 219 S HN 0.460 nan 8.310 nan 0.000 0.506 220 S N 3.793 119.449 115.700 -0.073 0.000 2.579 220 S HA 0.511 4.982 4.470 0.001 0.000 0.272 220 S C -0.571 173.956 174.600 -0.122 0.000 1.141 220 S CA -1.011 57.139 58.200 -0.083 0.000 0.843 220 S CB 0.547 63.707 63.200 -0.067 0.000 1.122 220 S HN 0.687 nan 8.310 nan 0.000 0.468 221 I N 2.378 122.873 120.570 -0.125 0.000 2.769 221 I HA 0.102 4.273 4.170 0.001 0.000 0.285 221 I C -2.124 173.922 176.117 -0.117 0.000 1.173 221 I CA -0.996 60.217 61.300 -0.146 0.000 1.389 221 I CB -0.388 37.540 38.000 -0.121 0.000 1.404 221 I HN 0.427 nan 8.210 nan 0.000 0.544 222 P HA -0.030 nan 4.420 nan 0.000 0.266 222 P C -0.157 177.102 177.300 -0.068 0.000 1.195 222 P CA 0.028 63.075 63.100 -0.088 0.000 0.768 222 P CB 0.548 32.194 31.700 -0.089 0.000 0.838 223 S N 2.182 117.852 115.700 -0.049 0.000 2.537 223 S HA 0.335 4.805 4.470 0.001 0.000 0.286 223 S C 1.320 175.898 174.600 -0.036 0.000 1.299 223 S CA 0.943 59.118 58.200 -0.041 0.000 1.067 223 S CB -1.056 62.124 63.200 -0.033 0.000 0.864 223 S HN 0.875 nan 8.310 nan 0.000 0.494 224 G N 3.191 111.968 108.800 -0.038 0.000 2.176 224 G HA2 -0.255 3.706 3.960 0.001 0.000 0.252 224 G HA3 -0.255 3.706 3.960 0.001 0.000 0.252 224 G C 0.372 175.253 174.900 -0.031 0.000 1.024 224 G CA 0.461 45.541 45.100 -0.033 0.000 0.755 224 G HN 1.365 nan 8.290 nan 0.000 0.507 225 S N -0.396 115.278 115.700 -0.044 0.000 2.677 225 S HA 0.452 4.923 4.470 0.001 0.000 0.246 225 S C 1.077 175.648 174.600 -0.049 0.000 1.005 225 S CA 0.654 58.828 58.200 -0.044 0.000 1.062 225 S CB 0.072 63.226 63.200 -0.078 0.000 0.778 225 S HN 1.314 nan 8.310 nan 0.000 0.461 226 T N -1.727 112.800 114.554 -0.044 0.000 2.770 226 T HA 0.675 5.026 4.350 0.001 0.000 0.281 226 T C 1.230 175.909 174.700 -0.035 0.000 0.981 226 T CA -0.018 62.054 62.100 -0.046 0.000 0.955 226 T CB 0.155 68.993 68.868 -0.050 0.000 1.060 226 T HN 1.179 nan 8.240 nan 0.000 0.531 227 G N 1.711 110.487 108.800 -0.040 0.000 2.566 227 G HA2 -0.390 3.570 3.960 0.001 0.000 0.280 227 G HA3 -0.390 3.570 3.960 0.001 0.000 0.280 227 G C 0.818 175.720 174.900 0.003 0.000 1.225 227 G CA 1.024 46.101 45.100 -0.039 0.000 0.966 227 G HN 1.264 nan 8.290 nan 0.000 0.560 228 R N 0.287 120.801 120.500 0.024 0.000 2.226 228 R HA 0.022 4.363 4.340 0.001 0.000 0.246 228 R C 2.398 178.750 176.300 0.087 0.000 1.161 228 R CA 2.205 58.351 56.100 0.076 0.000 0.997 228 R CB -0.533 29.818 30.300 0.086 0.000 0.870 228 R HN 0.499 nan 8.270 nan 0.000 0.465 229 L N 1.090 122.356 121.223 0.071 0.000 2.610 229 L HA 0.132 4.472 4.340 0.001 0.000 0.232 229 L C 0.791 177.721 176.870 0.101 0.000 1.149 229 L CA 0.192 55.106 54.840 0.124 0.000 0.872 229 L CB -0.342 41.775 42.059 0.096 0.000 0.992 229 L HN 0.255 nan 8.230 nan 0.000 0.447 230 L N 0.184 121.429 121.223 0.037 0.000 4.312 230 L HA -0.319 4.022 4.340 0.001 0.000 0.427 230 L C 1.220 178.013 176.870 -0.129 0.000 1.149 230 L CA 0.423 55.249 54.840 -0.023 0.000 0.978 230 L CB -2.440 39.627 42.059 0.013 0.000 1.963 230 L HN 0.570 nan 8.230 nan 0.000 0.970 231 G N -1.012 107.705 108.800 -0.137 0.000 2.153 231 G HA2 -0.327 3.634 3.960 0.001 0.000 0.252 231 G HA3 -0.327 3.634 3.960 0.001 0.000 0.252 231 G C 0.611 175.284 174.900 -0.379 0.000 0.994 231 G CA 0.607 45.579 45.100 -0.215 0.000 0.698 231 G HN 0.439 nan 8.290 nan 0.000 0.521 232 L N -2.263 118.675 121.223 -0.475 0.000 2.547 232 L HA 0.471 4.812 4.340 0.001 0.000 0.218 232 L C 0.786 177.110 176.870 -0.911 0.000 1.048 232 L CA 0.114 54.423 54.840 -0.884 0.000 0.859 232 L CB 0.146 41.433 42.059 -1.286 0.000 1.128 232 L HN 0.128 nan 8.230 nan 0.000 0.483 233 F N 0.197 120.067 119.950 -0.133 0.000 2.492 233 F HA 0.399 4.927 4.527 0.002 0.000 0.327 233 F C -1.591 174.164 175.800 -0.074 0.000 1.079 233 F CA -2.188 55.758 58.000 -0.090 0.000 0.967 233 F CB 0.437 39.399 39.000 -0.065 0.000 1.169 233 F HN -0.285 nan 8.300 nan 0.000 0.472 234 P HA 0.024 nan 4.420 nan 0.000 0.230 234 P C -0.751 176.580 177.300 0.051 0.000 1.168 234 P CA 0.923 64.053 63.100 0.049 0.000 0.793 234 P CB 0.306 32.024 31.700 0.029 0.000 0.851 235 D N -1.729 118.716 120.400 0.075 0.000 2.664 235 D HA 0.438 5.078 4.640 0.001 0.000 0.292 235 D C -0.638 175.671 176.300 0.014 0.000 1.214 235 D CA -1.077 52.943 54.000 0.034 0.000 0.932 235 D CB 0.124 40.932 40.800 0.015 0.000 1.420 235 D HN -0.158 nan 8.370 nan 0.000 0.471 236 A N 0.027 122.838 122.820 -0.016 0.000 2.684 236 A HA 0.292 4.612 4.320 0.001 0.000 0.288 236 A C -0.128 177.411 177.584 -0.075 0.000 1.337 236 A CA -0.516 51.491 52.037 -0.051 0.000 0.946 236 A CB -1.412 17.571 19.000 -0.028 0.000 1.093 236 A HN 0.466 nan 8.150 nan 0.000 0.543 237 N N 0.000 118.655 118.700 -0.076 0.000 1.763 237 N HA 0.000 4.741 4.740 0.001 0.000 0.220 237 N CA 0.000 53.007 53.050 -0.073 0.000 0.885 237 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667