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 1jw6_1_A 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 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 D N 1.921 122.318 120.400 -0.005 0.000 2.455 2 D HA 0.423 4.957 4.640 -0.176 0.000 0.241 2 D C -0.221 176.082 176.300 0.006 0.000 1.138 2 D CA 1.009 55.002 54.000 -0.012 0.000 0.877 2 D CB 0.626 41.394 40.800 -0.054 0.000 1.187 2 D HN 0.392 nan 8.370 nan 0.000 0.451 3 T N 3.534 118.099 114.554 0.018 0.000 2.744 3 T HA 0.385 4.630 4.350 -0.176 0.000 0.291 3 T C 0.262 174.983 174.700 0.035 0.000 0.957 3 T CA -0.576 61.547 62.100 0.039 0.000 1.002 3 T CB 0.617 69.511 68.868 0.044 0.000 0.919 3 T HN 0.117 nan 8.240 nan 0.000 0.468 4 I N 3.788 124.388 120.570 0.050 0.000 2.465 4 I HA 0.498 4.563 4.170 -0.176 0.000 0.291 4 I C -0.443 175.739 176.117 0.108 0.000 1.014 4 I CA -0.909 60.407 61.300 0.027 0.000 1.093 4 I CB 1.919 39.823 38.000 -0.160 0.000 1.267 4 I HN 0.310 nan 8.210 nan 0.000 0.431 5 V N 5.108 125.082 119.914 0.099 0.000 2.525 5 V HA 0.828 4.842 4.120 -0.176 0.000 0.299 5 V C -0.173 176.001 176.094 0.133 0.000 1.034 5 V CA -0.415 61.964 62.300 0.132 0.000 0.863 5 V CB 1.813 33.704 31.823 0.113 0.000 0.999 5 V HN 0.919 nan 8.190 nan 0.000 0.423 6 A N 4.304 127.231 122.820 0.177 0.000 2.539 6 A HA 0.905 5.119 4.320 -0.176 0.000 0.296 6 A C -1.422 176.291 177.584 0.214 0.000 1.073 6 A CA -0.592 51.554 52.037 0.181 0.000 0.700 6 A CB 2.262 21.337 19.000 0.126 0.000 1.296 6 A HN 0.599 nan 8.150 nan 0.000 0.405 7 V N 2.543 122.611 119.914 0.256 0.000 2.334 7 V HA 0.360 4.375 4.120 -0.176 0.000 0.281 7 V C -0.087 176.092 176.094 0.141 0.000 1.016 7 V CA -0.306 62.121 62.300 0.213 0.000 0.832 7 V CB 1.038 33.025 31.823 0.274 0.000 0.999 7 V HN 0.978 nan 8.190 nan 0.000 0.439 8 E N 5.443 125.683 120.200 0.067 0.000 2.231 8 E HA 0.626 4.870 4.350 -0.176 0.000 0.277 8 E C -1.295 175.229 176.600 -0.126 0.000 0.999 8 E CA -0.921 55.479 56.400 0.001 0.000 0.827 8 E CB 1.779 31.494 29.700 0.026 0.000 1.101 8 E HN 0.379 nan 8.360 nan 0.000 0.393 9 L N 3.184 124.297 121.223 -0.183 0.000 2.371 9 L HA 0.221 4.456 4.340 -0.176 0.000 0.262 9 L C -0.560 176.282 176.870 -0.046 0.000 1.054 9 L CA -0.286 54.321 54.840 -0.389 0.000 0.924 9 L CB 0.723 42.403 42.059 -0.632 0.000 1.295 9 L HN 0.611 nan 8.230 nan 0.000 0.441 10 D N 0.722 121.072 120.400 -0.083 0.000 2.339 10 D HA 0.102 4.636 4.640 -0.176 0.000 0.241 10 D C 1.258 177.647 176.300 0.149 0.000 1.183 10 D CA 0.097 54.058 54.000 -0.066 0.000 0.859 10 D CB 1.377 41.915 40.800 -0.436 0.000 1.067 10 D HN 0.571 nan 8.370 nan 0.000 0.484 11 T N 1.124 115.820 114.554 0.237 0.000 3.067 11 T HA 0.000 4.245 4.350 -0.176 0.000 0.257 11 T C 0.667 175.475 174.700 0.180 0.000 1.105 11 T CA 0.247 62.469 62.100 0.204 0.000 1.104 11 T CB -0.052 68.923 68.868 0.179 0.000 0.925 11 T HN 0.345 nan 8.240 nan 0.000 0.498 12 Y N 3.389 123.733 120.300 0.074 0.000 2.328 12 Y HA 0.450 4.894 4.550 -0.177 0.000 0.336 12 Y C -2.754 173.190 175.900 0.073 0.000 0.960 12 Y CA -2.899 55.223 58.100 0.038 0.000 1.134 12 Y CB 2.129 40.584 38.460 -0.007 0.000 1.166 12 Y HN -0.057 nan 8.280 nan 0.000 0.464 13 P HA 0.137 nan 4.420 nan 0.000 0.277 13 P C -1.417 175.820 177.300 -0.105 0.000 1.354 13 P CA -0.064 62.937 63.100 -0.166 0.000 0.891 13 P CB 0.177 31.717 31.700 -0.267 0.000 1.058 14 N N 1.687 120.435 118.700 0.080 0.000 3.105 14 N HA 0.060 4.694 4.740 -0.176 0.000 0.256 14 N C 1.525 177.041 175.510 0.010 0.000 1.174 14 N CA -0.260 52.854 53.050 0.106 0.000 1.030 14 N CB 0.251 38.827 38.487 0.148 0.000 1.305 14 N HN 0.320 nan 8.380 nan 0.000 0.509 15 T N -2.337 112.191 114.554 -0.044 0.000 2.822 15 T HA -0.259 3.985 4.350 -0.176 0.000 0.270 15 T C 1.364 176.034 174.700 -0.051 0.000 1.064 15 T CA 1.338 63.391 62.100 -0.078 0.000 1.131 15 T CB -0.162 68.649 68.868 -0.094 0.000 0.858 15 T HN 0.442 nan 8.240 nan 0.000 0.483 16 D N 2.426 122.812 120.400 -0.022 0.000 2.312 16 D HA -0.076 4.459 4.640 -0.176 0.000 0.211 16 D C 1.697 177.984 176.300 -0.022 0.000 0.964 16 D CA 0.598 54.587 54.000 -0.018 0.000 0.877 16 D CB -0.504 40.294 40.800 -0.003 0.000 0.924 16 D HN 0.778 nan 8.370 nan 0.000 0.515 17 I N -4.969 115.588 120.570 -0.020 0.000 3.877 17 I HA 0.593 4.658 4.170 -0.176 0.000 0.332 17 I C 1.131 177.220 176.117 -0.046 0.000 1.525 17 I CA -0.109 61.173 61.300 -0.030 0.000 1.146 17 I CB 0.656 38.645 38.000 -0.019 0.000 1.137 17 I HN 0.034 nan 8.210 nan 0.000 0.424 18 G N 0.741 109.506 108.800 -0.058 0.000 2.194 18 G HA2 -0.234 3.620 3.960 -0.176 0.000 0.236 18 G HA3 -0.234 3.620 3.960 -0.176 0.000 0.236 18 G C -0.260 174.568 174.900 -0.119 0.000 0.987 18 G CA -0.008 45.044 45.100 -0.081 0.000 0.635 18 G HN 0.468 nan 8.290 nan 0.000 0.520 19 D N 2.794 123.128 120.400 -0.110 0.000 2.455 19 D HA 0.398 4.933 4.640 -0.176 0.000 0.241 19 D C -1.279 174.791 176.300 -0.385 0.000 1.138 19 D CA -0.699 53.176 54.000 -0.209 0.000 0.877 19 D CB 1.260 42.039 40.800 -0.035 0.000 1.187 19 D HN 0.261 nan 8.370 nan 0.000 0.451 20 P HA 0.020 nan 4.420 nan 0.000 0.273 20 P C -0.233 176.590 177.300 -0.795 0.000 1.250 20 P CA -0.405 62.235 63.100 -0.765 0.000 0.793 20 P CB 0.430 31.490 31.700 -1.067 0.000 1.011 21 S N 0.461 115.727 115.700 -0.724 0.000 3.811 21 S HA 0.340 4.704 4.470 -0.176 0.000 0.205 21 S C -0.393 174.034 174.600 -0.288 0.000 1.445 21 S CA -0.384 57.571 58.200 -0.408 0.000 1.097 21 S CB -1.644 61.439 63.200 -0.194 0.000 1.350 21 S HN 0.471 nan 8.310 nan 0.000 0.471 22 Y N -4.651 115.629 120.300 -0.033 0.000 2.717 22 Y HA 0.584 5.028 4.550 -0.177 0.000 0.345 22 Y C -3.637 172.372 175.900 0.183 0.000 1.187 22 Y CA -2.808 55.307 58.100 0.026 0.000 1.128 22 Y CB -0.357 38.120 38.460 0.029 0.000 1.360 22 Y HN -0.017 nan 8.280 nan 0.000 0.467 23 P HA 0.191 nan 4.420 nan 0.000 0.267 23 P C -0.731 176.980 177.300 0.686 0.000 1.200 23 P CA 0.926 64.258 63.100 0.387 0.000 0.772 23 P CB 0.244 31.989 31.700 0.076 0.000 0.855 24 H N 0.934 120.331 119.070 0.545 0.000 2.967 24 H HA 0.490 4.940 4.556 -0.176 0.000 0.318 24 H C -1.023 174.492 175.328 0.311 0.000 1.375 24 H CA -1.085 55.259 56.048 0.494 0.000 1.132 24 H CB 0.463 30.450 29.762 0.375 0.000 1.848 24 H HN 0.296 nan 8.280 nan 0.000 0.524 25 I N -0.452 120.213 120.570 0.159 0.000 2.493 25 I HA 0.877 4.941 4.170 -0.176 0.000 0.298 25 I C -0.174 175.990 176.117 0.078 0.000 0.998 25 I CA -0.739 60.513 61.300 -0.081 0.000 1.137 25 I CB 1.987 39.851 38.000 -0.228 0.000 1.310 25 I HN 0.773 nan 8.210 nan 0.000 0.445 26 G N 5.280 114.108 108.800 0.045 0.000 2.695 26 G HA2 0.708 4.562 3.960 -0.176 0.000 0.290 26 G HA3 0.708 4.562 3.960 -0.176 0.000 0.290 26 G C -1.548 173.388 174.900 0.061 0.000 1.410 26 G CA -0.845 44.310 45.100 0.091 0.000 0.844 26 G HN 0.610 nan 8.290 nan 0.000 0.478 27 I N 1.357 121.944 120.570 0.028 0.000 2.355 27 I HA 0.283 4.347 4.170 -0.176 0.000 0.288 27 I C -1.114 174.997 176.117 -0.010 0.000 0.999 27 I CA -0.624 60.698 61.300 0.037 0.000 1.163 27 I CB 1.891 39.911 38.000 0.034 0.000 1.316 27 I HN 0.164 nan 8.210 nan 0.000 0.454 28 D N 7.730 128.178 120.400 0.080 0.000 2.256 28 D HA 0.437 4.971 4.640 -0.176 0.000 0.240 28 D C -0.348 176.038 176.300 0.143 0.000 1.062 28 D CA -0.143 53.913 54.000 0.094 0.000 0.832 28 D CB 2.204 43.148 40.800 0.239 0.000 1.135 28 D HN 0.158 nan 8.370 nan 0.000 0.484 29 I N 2.516 123.140 120.570 0.091 0.000 2.464 29 I HA 0.133 4.198 4.170 -0.176 0.000 0.277 29 I C 0.838 177.027 176.117 0.120 0.000 1.040 29 I CA -0.438 60.942 61.300 0.134 0.000 1.153 29 I CB 0.706 38.798 38.000 0.153 0.000 1.274 29 I HN 0.443 nan 8.210 nan 0.000 0.469 30 K N 1.375 121.900 120.400 0.209 0.000 3.426 30 K HA -0.199 4.015 4.320 -0.176 0.000 0.315 30 K C 0.355 177.023 176.600 0.113 0.000 1.293 30 K CA 1.124 57.550 56.287 0.232 0.000 0.955 30 K CB -0.784 31.790 32.500 0.123 0.000 1.238 30 K HN 0.603 nan 8.250 nan 0.000 0.441 31 S N -0.544 115.053 115.700 -0.171 0.000 2.536 31 S HA 0.357 4.721 4.470 -0.176 0.000 0.271 31 S C 0.311 174.254 174.600 -1.095 0.000 1.134 31 S CA -0.369 57.454 58.200 -0.627 0.000 0.897 31 S CB 2.380 65.409 63.200 -0.285 0.000 1.094 31 S HN 0.065 nan 8.310 nan 0.000 0.473 32 V N 4.199 123.267 119.914 -1.410 0.000 2.913 32 V HA 0.168 4.183 4.120 -0.176 0.000 0.260 32 V C 0.874 176.772 176.094 -0.327 0.000 1.098 32 V CA 1.289 63.072 62.300 -0.862 0.000 1.121 32 V CB -0.509 31.031 31.823 -0.471 0.000 0.714 32 V HN 0.718 nan 8.190 nan 0.000 0.487 33 R N 1.555 121.877 120.500 -0.296 0.000 2.325 33 R HA 0.262 4.496 4.340 -0.176 0.000 0.323 33 R C 0.448 176.665 176.300 -0.137 0.000 1.177 33 R CA -0.067 55.938 56.100 -0.159 0.000 1.018 33 R CB 0.385 30.604 30.300 -0.136 0.000 1.070 33 R HN 0.348 nan 8.270 nan 0.000 0.495 34 S N 2.859 118.508 115.700 -0.085 0.000 2.573 34 S HA -0.043 4.321 4.470 -0.176 0.000 0.297 34 S C 1.198 175.713 174.600 -0.142 0.000 1.280 34 S CA -0.078 58.074 58.200 -0.081 0.000 1.061 34 S CB 0.620 63.820 63.200 -0.001 0.000 0.812 34 S HN 0.455 nan 8.310 nan 0.000 0.500 35 K N 1.136 121.381 120.400 -0.258 0.000 2.366 35 K HA 0.133 4.347 4.320 -0.176 0.000 0.198 35 K C 0.394 176.768 176.600 -0.376 0.000 1.044 35 K CA 0.747 56.796 56.287 -0.396 0.000 0.973 35 K CB -0.087 31.894 32.500 -0.864 0.000 0.767 35 K HN 0.469 nan 8.250 nan 0.000 0.475 36 K N 0.359 120.590 120.400 -0.281 0.000 2.557 36 K HA 0.171 4.386 4.320 -0.176 0.000 0.257 36 K C -1.473 175.118 176.600 -0.014 0.000 0.933 36 K CA -0.273 55.943 56.287 -0.118 0.000 0.820 36 K CB 1.512 33.953 32.500 -0.099 0.000 1.330 36 K HN 0.028 nan 8.250 nan 0.000 0.432 37 T N 0.013 114.595 114.554 0.047 0.000 2.906 37 T HA 0.939 5.183 4.350 -0.176 0.000 0.295 37 T C -1.008 173.784 174.700 0.154 0.000 1.075 37 T CA -0.806 61.371 62.100 0.128 0.000 1.005 37 T CB 1.833 70.775 68.868 0.124 0.000 1.136 37 T HN 0.650 nan 8.240 nan 0.000 0.498 38 A N 1.270 124.218 122.820 0.215 0.000 2.475 38 A HA 0.745 4.959 4.320 -0.176 0.000 0.301 38 A C -0.397 177.366 177.584 0.299 0.000 1.059 38 A CA -1.050 51.107 52.037 0.200 0.000 0.710 38 A CB 1.548 20.630 19.000 0.136 0.000 1.288 38 A HN 1.034 nan 8.150 nan 0.000 0.408 39 K N 0.965 121.487 120.400 0.202 0.000 2.401 39 K HA 0.185 4.400 4.320 -0.176 0.000 0.278 39 K C -1.277 175.479 176.600 0.259 0.000 1.018 39 K CA 0.049 56.397 56.287 0.102 0.000 0.981 39 K CB 0.455 32.758 32.500 -0.328 0.000 0.933 39 K HN 0.640 nan 8.250 nan 0.000 0.477 40 W N 5.518 126.888 121.300 0.117 0.000 2.475 40 W HA 0.309 4.865 4.660 -0.174 0.000 0.320 40 W C -1.097 175.492 176.519 0.117 0.000 1.022 40 W CA -1.194 56.228 57.345 0.128 0.000 1.240 40 W CB 0.798 30.353 29.460 0.157 0.000 1.328 40 W HN 0.496 nan 8.180 nan 0.000 0.439 41 N N 6.906 125.679 118.700 0.121 0.000 3.124 41 N HA 0.025 4.660 4.740 -0.176 0.000 0.284 41 N C 0.370 175.701 175.510 -0.297 0.000 1.209 41 N CA -0.002 52.998 53.050 -0.082 0.000 1.149 41 N CB 0.198 38.690 38.487 0.008 0.000 1.434 41 N HN 0.441 nan 8.380 nan 0.000 0.529 42 M N 1.103 120.255 119.600 -0.748 0.000 2.248 42 M HA -0.020 4.354 4.480 -0.176 0.000 0.345 42 M C -0.401 175.611 176.300 -0.479 0.000 1.243 42 M CA 0.685 55.434 55.300 -0.918 0.000 1.090 42 M CB 0.306 32.132 32.600 -1.289 0.000 1.683 42 M HN 0.282 nan 8.290 nan 0.000 0.450 43 Q N 3.801 123.288 119.800 -0.523 0.000 2.413 43 Q HA 0.251 4.485 4.340 -0.176 0.000 0.258 43 Q C -0.687 175.138 176.000 -0.291 0.000 1.037 43 Q CA -0.599 54.876 55.803 -0.547 0.000 0.764 43 Q CB 0.933 29.096 28.738 -0.958 0.000 1.217 43 Q HN 0.588 nan 8.270 nan 0.000 0.490 44 N N 1.176 119.771 118.700 -0.175 0.000 2.411 44 N HA -0.010 4.624 4.740 -0.176 0.000 0.265 44 N C 0.900 176.375 175.510 -0.058 0.000 1.266 44 N CA 1.916 54.923 53.050 -0.071 0.000 0.889 44 N CB 0.674 39.122 38.487 -0.065 0.000 1.069 44 N HN 0.902 nan 8.380 nan 0.000 0.476 45 G N 2.323 111.125 108.800 0.003 0.000 2.195 45 G HA2 -0.225 3.630 3.960 -0.176 0.000 0.246 45 G HA3 -0.225 3.630 3.960 -0.176 0.000 0.246 45 G C -0.163 174.743 174.900 0.009 0.000 0.984 45 G CA 0.163 45.269 45.100 0.009 0.000 0.633 45 G HN 0.589 nan 8.290 nan 0.000 0.525 46 K N 0.446 120.842 120.400 -0.008 0.000 2.123 46 K HA 0.683 4.897 4.320 -0.176 0.000 0.259 46 K C 0.172 176.871 176.600 0.164 0.000 0.960 46 K CA -0.840 55.459 56.287 0.021 0.000 0.872 46 K CB 2.230 34.639 32.500 -0.153 0.000 1.079 46 K HN 0.108 nan 8.250 nan 0.000 0.440 47 V N 1.961 121.936 119.914 0.101 0.000 2.432 47 V HA 0.342 4.357 4.120 -0.176 0.000 0.271 47 V C 0.820 176.824 176.094 -0.150 0.000 1.046 47 V CA -0.211 62.067 62.300 -0.037 0.000 0.945 47 V CB 0.969 32.773 31.823 -0.031 0.000 0.992 47 V HN 0.870 nan 8.190 nan 0.000 0.471 48 G N 3.475 111.821 108.800 -0.757 0.000 2.597 48 G HA2 0.711 4.565 3.960 -0.176 0.000 0.317 48 G HA3 0.711 4.565 3.960 -0.176 0.000 0.317 48 G C -0.740 173.562 174.900 -0.997 0.000 1.230 48 G CA -0.476 43.934 45.100 -1.151 0.000 0.996 48 G HN 0.568 nan 8.290 nan 0.000 0.490 49 T N -0.181 114.011 114.554 -0.605 0.000 2.921 49 T HA 0.652 4.896 4.350 -0.176 0.000 0.297 49 T C -0.396 174.025 174.700 -0.465 0.000 1.013 49 T CA -0.135 61.699 62.100 -0.444 0.000 0.990 49 T CB 1.624 70.282 68.868 -0.350 0.000 1.023 49 T HN 0.956 nan 8.240 nan 0.000 0.447 50 A N 3.026 125.451 122.820 -0.658 0.000 2.342 50 A HA 0.766 4.980 4.320 -0.176 0.000 0.323 50 A C -0.869 176.328 177.584 -0.645 0.000 1.125 50 A CA -0.768 50.867 52.037 -0.671 0.000 0.785 50 A CB 0.799 19.261 19.000 -0.897 0.000 1.221 50 A HN 0.892 nan 8.150 nan 0.000 0.463 51 H N 1.845 120.823 119.070 -0.152 0.000 2.547 51 H HA 0.520 4.968 4.556 -0.179 0.000 0.342 51 H C -1.367 173.945 175.328 -0.027 0.000 1.048 51 H CA -0.310 55.699 56.048 -0.065 0.000 1.204 51 H CB 1.566 31.300 29.762 -0.046 0.000 1.493 51 H HN 0.471 nan 8.280 nan 0.000 0.511 52 I N 4.834 125.471 120.570 0.111 0.000 2.433 52 I HA 0.317 4.381 4.170 -0.176 0.000 0.292 52 I C 0.215 176.424 176.117 0.154 0.000 1.001 52 I CA -0.439 60.941 61.300 0.132 0.000 1.119 52 I CB 1.576 39.641 38.000 0.108 0.000 1.289 52 I HN 0.427 nan 8.210 nan 0.000 0.438 53 I N 3.314 123.949 120.570 0.110 0.000 2.865 53 I HA 0.732 4.796 4.170 -0.176 0.000 0.302 53 I C -1.583 174.483 176.117 -0.085 0.000 1.140 53 I CA -1.091 60.201 61.300 -0.014 0.000 1.021 53 I CB 2.486 40.463 38.000 -0.037 0.000 1.233 53 I HN 0.614 nan 8.210 nan 0.000 0.427 54 Y N 3.672 123.674 120.300 -0.497 0.000 2.573 54 Y HA 0.524 4.967 4.550 -0.179 0.000 0.328 54 Y C -2.108 173.520 175.900 -0.453 0.000 1.170 54 Y CA -0.697 57.097 58.100 -0.510 0.000 1.078 54 Y CB 1.872 39.874 38.460 -0.763 0.000 1.341 54 Y HN 0.967 nan 8.280 nan 0.000 0.459 55 N N 0.211 118.297 118.700 -1.023 0.000 2.331 55 N HA 0.299 4.933 4.740 -0.176 0.000 0.280 55 N C -0.543 174.451 175.510 -0.860 0.000 1.155 55 N CA -0.245 52.402 53.050 -0.671 0.000 0.822 55 N CB 1.759 40.032 38.487 -0.356 0.000 1.619 55 N HN 0.511 nan 8.380 nan 0.000 0.476 56 S N -0.079 115.390 115.700 -0.386 0.000 2.507 56 S HA -0.084 4.280 4.470 -0.176 0.000 0.235 56 S C 1.180 175.692 174.600 -0.146 0.000 0.988 56 S CA 0.843 58.944 58.200 -0.164 0.000 0.944 56 S CB -0.487 62.741 63.200 0.048 0.000 0.762 56 S HN 0.386 nan 8.310 nan 0.000 0.526 57 V N 2.145 121.945 119.914 -0.189 0.000 2.331 57 V HA -0.035 3.979 4.120 -0.176 0.000 0.242 57 V C 2.149 178.157 176.094 -0.143 0.000 1.034 57 V CA 1.707 63.928 62.300 -0.131 0.000 1.027 57 V CB -0.566 31.185 31.823 -0.120 0.000 0.667 57 V HN 0.405 nan 8.190 nan 0.000 0.457 58 D N -0.289 119.989 120.400 -0.203 0.000 2.289 58 D HA 0.008 4.542 4.640 -0.176 0.000 0.207 58 D C 0.772 176.967 176.300 -0.176 0.000 0.966 58 D CA 0.233 54.130 54.000 -0.171 0.000 0.868 58 D CB -0.160 40.537 40.800 -0.172 0.000 0.943 58 D HN 0.406 nan 8.370 nan 0.000 0.514 59 K N 0.202 120.428 120.400 -0.290 0.000 3.419 59 K HA -0.243 3.971 4.320 -0.176 0.000 0.272 59 K C 0.025 176.611 176.600 -0.023 0.000 0.973 59 K CA 0.254 56.442 56.287 -0.165 0.000 0.749 59 K CB -1.201 31.294 32.500 -0.008 0.000 1.403 59 K HN 0.121 nan 8.250 nan 0.000 0.456 60 R N 1.371 121.817 120.500 -0.089 0.000 2.510 60 R HA 0.325 4.559 4.340 -0.176 0.000 0.294 60 R C -1.461 174.968 176.300 0.215 0.000 1.056 60 R CA -0.866 55.274 56.100 0.067 0.000 0.918 60 R CB 0.934 31.226 30.300 -0.012 0.000 1.187 60 R HN 0.167 nan 8.270 nan 0.000 0.437 61 L N 3.353 124.784 121.223 0.346 0.000 2.278 61 L HA 0.512 4.746 4.340 -0.176 0.000 0.287 61 L C -1.079 175.928 176.870 0.227 0.000 1.072 61 L CA 0.635 55.676 54.840 0.336 0.000 0.819 61 L CB 1.431 43.682 42.059 0.320 0.000 1.176 61 L HN 0.647 nan 8.230 nan 0.000 0.435 62 S N 3.282 119.081 115.700 0.166 0.000 2.600 62 S HA 0.971 5.335 4.470 -0.176 0.000 0.300 62 S C -0.899 173.774 174.600 0.121 0.000 1.087 62 S CA -0.380 57.894 58.200 0.124 0.000 0.965 62 S CB 1.885 65.128 63.200 0.071 0.000 1.089 62 S HN 0.906 nan 8.310 nan 0.000 0.496 63 A N 1.284 124.161 122.820 0.094 0.000 2.520 63 A HA 0.775 4.989 4.320 -0.176 0.000 0.298 63 A C -1.596 176.011 177.584 0.038 0.000 1.051 63 A CA -0.584 51.496 52.037 0.071 0.000 0.690 63 A CB 1.292 20.329 19.000 0.062 0.000 1.281 63 A HN 0.601 nan 8.150 nan 0.000 0.402 64 V N 2.232 122.169 119.914 0.038 0.000 2.525 64 V HA 0.542 4.556 4.120 -0.176 0.000 0.299 64 V C -0.615 175.471 176.094 -0.014 0.000 1.034 64 V CA -0.551 61.774 62.300 0.042 0.000 0.863 64 V CB 1.546 33.431 31.823 0.103 0.000 0.999 64 V HN 0.731 nan 8.190 nan 0.000 0.423 65 V N 4.132 124.001 119.914 -0.075 0.000 2.495 65 V HA 0.845 4.860 4.120 -0.176 0.000 0.298 65 V C 0.011 176.080 176.094 -0.042 0.000 1.031 65 V CA -0.265 61.944 62.300 -0.151 0.000 0.871 65 V CB 1.970 33.578 31.823 -0.358 0.000 0.988 65 V HN 1.038 nan 8.190 nan 0.000 0.432 66 S N 3.487 119.131 115.700 -0.094 0.000 2.618 66 S HA 0.855 5.219 4.470 -0.176 0.000 0.277 66 S C -1.605 172.881 174.600 -0.189 0.000 1.138 66 S CA -0.846 57.336 58.200 -0.030 0.000 0.844 66 S CB 1.832 65.056 63.200 0.040 0.000 1.127 66 S HN 0.409 nan 8.310 nan 0.000 0.474 67 Y N 0.049 120.395 120.300 0.078 0.000 2.536 67 Y HA 0.607 5.053 4.550 -0.174 0.000 0.347 67 Y C -2.634 173.277 175.900 0.020 0.000 1.000 67 Y CA -2.093 56.025 58.100 0.029 0.000 1.051 67 Y CB 1.467 39.956 38.460 0.047 0.000 1.259 67 Y HN 0.480 nan 8.280 nan 0.000 0.468 68 P HA 0.106 nan 4.420 nan 0.000 0.265 68 P C -0.573 176.783 177.300 0.093 0.000 1.193 68 P CA 0.616 63.777 63.100 0.101 0.000 0.765 68 P CB 0.258 32.002 31.700 0.073 0.000 0.823 69 N N -1.042 117.699 118.700 0.068 0.000 2.800 69 N HA -0.183 4.451 4.740 -0.176 0.000 0.250 69 N C -0.281 175.264 175.510 0.058 0.000 1.078 69 N CA 0.841 53.922 53.050 0.051 0.000 0.804 69 N CB -1.322 37.185 38.487 0.033 0.000 1.135 69 N HN 0.545 nan 8.380 nan 0.000 0.565 70 A N -0.417 122.457 122.820 0.089 0.000 2.479 70 A HA 0.609 4.823 4.320 -0.176 0.000 0.296 70 A C -1.026 176.619 177.584 0.103 0.000 1.121 70 A CA -0.686 51.410 52.037 0.098 0.000 0.743 70 A CB 1.282 20.367 19.000 0.142 0.000 1.323 70 A HN 0.090 nan 8.150 nan 0.000 0.415 71 D N 1.750 122.207 120.400 0.094 0.000 2.302 71 D HA 0.386 4.921 4.640 -0.176 0.000 0.248 71 D C 0.680 177.053 176.300 0.121 0.000 1.094 71 D CA 0.415 54.468 54.000 0.087 0.000 0.897 71 D CB 1.393 42.233 40.800 0.067 0.000 1.200 71 D HN 0.590 nan 8.370 nan 0.000 0.429 72 S N 0.266 116.028 115.700 0.104 0.000 2.624 72 S HA 0.635 4.999 4.470 -0.176 0.000 0.263 72 S C -0.136 174.535 174.600 0.117 0.000 1.287 72 S CA -0.938 57.331 58.200 0.115 0.000 0.990 72 S CB 1.481 64.730 63.200 0.082 0.000 0.950 72 S HN 0.536 nan 8.310 nan 0.000 0.561 73 A N 0.713 123.603 122.820 0.117 0.000 2.365 73 A HA 0.771 4.985 4.320 -0.176 0.000 0.318 73 A C -0.236 177.380 177.584 0.053 0.000 1.091 73 A CA -0.747 51.355 52.037 0.107 0.000 0.763 73 A CB 1.282 20.384 19.000 0.169 0.000 1.248 73 A HN 0.821 nan 8.150 nan 0.000 0.442 74 T N 0.509 115.096 114.554 0.056 0.000 2.909 74 T HA 0.659 4.903 4.350 -0.176 0.000 0.299 74 T C -1.293 173.442 174.700 0.058 0.000 1.073 74 T CA -0.547 61.581 62.100 0.046 0.000 0.999 74 T CB 1.667 70.562 68.868 0.045 0.000 1.098 74 T HN 1.302 nan 8.240 nan 0.000 0.477 75 V N 1.473 121.424 119.914 0.062 0.000 2.851 75 V HA 0.762 4.777 4.120 -0.176 0.000 0.307 75 V C -1.360 174.797 176.094 0.104 0.000 1.129 75 V CA -0.243 62.107 62.300 0.083 0.000 0.932 75 V CB 2.325 34.197 31.823 0.082 0.000 1.024 75 V HN 1.001 nan 8.190 nan 0.000 0.426 76 S N 4.844 120.621 115.700 0.129 0.000 2.599 76 S HA 0.856 5.220 4.470 -0.176 0.000 0.287 76 S C -1.928 172.831 174.600 0.266 0.000 1.105 76 S CA -0.475 57.822 58.200 0.162 0.000 0.899 76 S CB 1.966 65.233 63.200 0.112 0.000 1.100 76 S HN 0.830 nan 8.310 nan 0.000 0.482 77 Y N 1.288 121.640 120.300 0.088 0.000 2.358 77 Y HA 0.256 4.699 4.550 -0.177 0.000 0.324 77 Y C -1.614 174.347 175.900 0.102 0.000 1.123 77 Y CA -1.111 57.042 58.100 0.089 0.000 1.067 77 Y CB 1.137 39.655 38.460 0.097 0.000 1.230 77 Y HN 0.624 nan 8.280 nan 0.000 0.429 78 D N 5.409 125.615 120.400 -0.324 0.000 2.338 78 D HA 0.350 4.885 4.640 -0.176 0.000 0.255 78 D C -0.936 175.105 176.300 -0.432 0.000 1.237 78 D CA 0.552 54.395 54.000 -0.261 0.000 0.883 78 D CB 1.703 42.391 40.800 -0.187 0.000 1.087 78 D HN 0.316 nan 8.370 nan 0.000 0.485 79 V N 2.654 122.489 119.914 -0.132 0.000 2.891 79 V HA 0.128 4.142 4.120 -0.176 0.000 0.304 79 V C -1.601 174.579 176.094 0.144 0.000 1.171 79 V CA -0.883 61.389 62.300 -0.047 0.000 0.943 79 V CB 2.587 34.431 31.823 0.034 0.000 1.037 79 V HN 0.308 nan 8.190 nan 0.000 0.427 80 D N 5.270 125.733 120.400 0.104 0.000 2.411 80 D HA 0.306 4.840 4.640 -0.176 0.000 0.225 80 D C 1.154 177.525 176.300 0.119 0.000 1.156 80 D CA -0.085 54.013 54.000 0.163 0.000 0.874 80 D CB 1.242 42.095 40.800 0.088 0.000 1.034 80 D HN 0.598 nan 8.370 nan 0.000 0.502 81 L N 2.561 123.851 121.223 0.112 0.000 2.265 81 L HA -0.132 4.102 4.340 -0.176 0.000 0.215 81 L C 1.364 178.258 176.870 0.039 0.000 1.117 81 L CA 0.669 55.507 54.840 -0.003 0.000 0.782 81 L CB -0.056 41.875 42.059 -0.213 0.000 0.914 81 L HN 0.342 nan 8.230 nan 0.000 0.441 82 D N 0.101 120.537 120.400 0.061 0.000 2.218 82 D HA -0.136 4.398 4.640 -0.176 0.000 0.204 82 D C 1.508 177.743 176.300 -0.108 0.000 0.976 82 D CA 0.966 54.929 54.000 -0.062 0.000 0.853 82 D CB -0.187 40.541 40.800 -0.121 0.000 0.939 82 D HN 0.328 nan 8.370 nan 0.000 0.481 83 N N -0.227 118.448 118.700 -0.042 0.000 2.336 83 N HA 0.006 4.640 4.740 -0.176 0.000 0.189 83 N C 1.254 176.757 175.510 -0.011 0.000 1.113 83 N CA 0.109 53.136 53.050 -0.039 0.000 0.858 83 N CB 1.155 39.633 38.487 -0.015 0.000 0.970 83 N HN 0.123 nan 8.380 nan 0.000 0.471 84 V N -0.645 119.271 119.914 0.004 0.000 3.137 84 V HA 0.270 4.284 4.120 -0.176 0.000 0.236 84 V C 0.666 176.777 176.094 0.028 0.000 1.260 84 V CA 0.309 62.625 62.300 0.027 0.000 1.244 84 V CB 0.642 32.496 31.823 0.052 0.000 1.016 84 V HN -0.017 nan 8.190 nan 0.000 0.477 85 L N 2.139 123.377 121.223 0.026 0.000 2.334 85 L HA 0.516 4.750 4.340 -0.176 0.000 0.272 85 L C -2.209 174.684 176.870 0.038 0.000 1.020 85 L CA -1.752 53.112 54.840 0.040 0.000 0.812 85 L CB 1.578 43.669 42.059 0.052 0.000 1.264 85 L HN 0.102 nan 8.230 nan 0.000 0.439 86 P HA 0.039 nan 4.420 nan 0.000 0.275 86 P C 0.148 177.531 177.300 0.139 0.000 1.266 86 P CA -0.346 62.808 63.100 0.090 0.000 0.793 86 P CB 0.925 32.694 31.700 0.115 0.000 1.074 87 E N -0.258 120.059 120.200 0.194 0.000 2.085 87 E HA -0.150 4.094 4.350 -0.176 0.000 0.194 87 E C -0.284 176.402 176.600 0.144 0.000 0.994 87 E CA 1.075 57.627 56.400 0.254 0.000 0.801 87 E CB -0.002 29.919 29.700 0.367 0.000 0.743 87 E HN 0.400 nan 8.360 nan 0.000 0.453 88 W N 0.346 121.753 121.300 0.177 0.000 2.529 88 W HA 0.385 4.939 4.660 -0.176 0.000 0.321 88 W C -0.344 176.221 176.519 0.077 0.000 1.047 88 W CA -0.811 56.604 57.345 0.117 0.000 1.216 88 W CB 1.513 30.985 29.460 0.020 0.000 1.357 88 W HN -0.158 nan 8.180 nan 0.000 0.489 89 V N 0.288 120.373 119.914 0.285 0.000 3.103 89 V HA 0.710 4.724 4.120 -0.176 0.000 0.311 89 V C -0.896 175.261 176.094 0.104 0.000 1.322 89 V CA -1.768 60.619 62.300 0.145 0.000 1.063 89 V CB 2.242 34.104 31.823 0.065 0.000 1.090 89 V HN 0.543 nan 8.190 nan 0.000 0.462 90 R N -0.051 120.449 120.500 -0.000 0.000 2.686 90 R HA 0.811 5.045 4.340 -0.176 0.000 0.283 90 R C -1.281 174.874 176.300 -0.242 0.000 0.978 90 R CA -0.519 55.547 56.100 -0.058 0.000 0.897 90 R CB 2.366 32.641 30.300 -0.041 0.000 1.192 90 R HN 1.037 nan 8.270 nan 0.000 0.457 91 V N -0.774 118.960 119.914 -0.301 0.000 2.769 91 V HA 1.031 5.045 4.120 -0.176 0.000 0.312 91 V C 0.026 175.858 176.094 -0.435 0.000 1.058 91 V CA -0.336 61.638 62.300 -0.544 0.000 0.952 91 V CB 1.647 33.120 31.823 -0.583 0.000 1.019 91 V HN 0.917 nan 8.190 nan 0.000 0.445 92 G N 2.067 110.302 108.800 -0.942 0.000 2.554 92 G HA2 0.633 4.488 3.960 -0.176 0.000 0.306 92 G HA3 0.633 4.488 3.960 -0.176 0.000 0.306 92 G C -1.931 172.436 174.900 -0.888 0.000 1.320 92 G CA -0.973 43.685 45.100 -0.736 0.000 0.800 92 G HN 0.882 nan 8.290 nan 0.000 0.481 93 L N 0.214 121.090 121.223 -0.578 0.000 2.370 93 L HA 0.801 5.035 4.340 -0.176 0.000 0.266 93 L C -0.120 176.714 176.870 -0.060 0.000 1.002 93 L CA -0.880 53.704 54.840 -0.426 0.000 0.818 93 L CB 2.291 43.885 42.059 -0.776 0.000 1.325 93 L HN 0.597 nan 8.230 nan 0.000 0.418 94 S N 1.035 116.707 115.700 -0.046 0.000 2.595 94 S HA 0.963 5.327 4.470 -0.176 0.000 0.281 94 S C -1.413 173.113 174.600 -0.123 0.000 1.117 94 S CA -0.176 57.965 58.200 -0.098 0.000 0.873 94 S CB 2.081 65.135 63.200 -0.243 0.000 1.108 94 S HN 0.825 nan 8.310 nan 0.000 0.477 95 A N 1.595 124.348 122.820 -0.112 0.000 2.608 95 A HA 0.879 5.094 4.320 -0.176 0.000 0.292 95 A C -0.778 176.769 177.584 -0.061 0.000 1.066 95 A CA -0.276 51.717 52.037 -0.074 0.000 0.676 95 A CB 1.182 20.147 19.000 -0.058 0.000 1.277 95 A HN 1.720 nan 8.150 nan 0.000 0.413 96 S N -0.620 115.061 115.700 -0.032 0.000 2.615 96 S HA 0.931 5.295 4.470 -0.176 0.000 0.269 96 S C -0.554 174.045 174.600 -0.000 0.000 1.161 96 S CA 0.063 58.248 58.200 -0.025 0.000 0.817 96 S CB 1.453 64.633 63.200 -0.034 0.000 1.131 96 S HN 2.308 nan 8.310 nan 0.000 0.467 97 T N -2.271 112.280 114.554 -0.004 0.000 2.883 97 T HA 0.875 5.119 4.350 -0.176 0.000 0.301 97 T C 0.330 175.022 174.700 -0.013 0.000 1.158 97 T CA -0.193 61.911 62.100 0.006 0.000 1.007 97 T CB 1.249 70.125 68.868 0.013 0.000 1.186 97 T HN 1.323 nan 8.240 nan 0.000 0.499 98 G N 0.124 108.912 108.800 -0.020 0.000 3.088 98 G HA2 0.447 4.301 3.960 -0.176 0.000 0.197 98 G HA3 0.447 4.301 3.960 -0.176 0.000 0.197 98 G C 0.403 175.264 174.900 -0.064 0.000 1.611 98 G CA -0.221 44.854 45.100 -0.041 0.000 0.771 98 G HN 0.703 nan 8.290 nan 0.000 0.789 99 L N -0.482 120.685 121.223 -0.094 0.000 2.240 99 L HA 0.416 4.650 4.340 -0.176 0.000 0.211 99 L C 0.323 177.001 176.870 -0.321 0.000 1.106 99 L CA 0.625 55.344 54.840 -0.202 0.000 0.793 99 L CB -0.361 41.557 42.059 -0.235 0.000 0.927 99 L HN 0.318 nan 8.230 nan 0.000 0.446 100 Y N 0.083 120.297 120.300 -0.144 0.000 2.568 100 Y HA 0.506 4.950 4.550 -0.176 0.000 0.327 100 Y C 0.233 176.101 175.900 -0.053 0.000 1.163 100 Y CA -0.874 57.172 58.100 -0.091 0.000 1.219 100 Y CB 1.010 39.386 38.460 -0.141 0.000 1.308 100 Y HN -0.101 nan 8.280 nan 0.000 0.503 101 K N 0.233 120.730 120.400 0.163 0.000 2.499 101 K HA 0.701 4.915 4.320 -0.176 0.000 0.277 101 K C -1.805 174.860 176.600 0.110 0.000 1.025 101 K CA -0.976 55.369 56.287 0.097 0.000 0.900 101 K CB 3.206 35.735 32.500 0.048 0.000 1.494 101 K HN 0.808 nan 8.250 nan 0.000 0.442 102 E N -0.388 119.863 120.200 0.086 0.000 2.422 102 E HA 0.209 4.453 4.350 -0.176 0.000 0.280 102 E C -1.330 175.316 176.600 0.076 0.000 1.091 102 E CA -0.978 55.475 56.400 0.090 0.000 0.849 102 E CB 1.231 30.999 29.700 0.113 0.000 1.353 102 E HN 0.693 nan 8.360 nan 0.000 0.449 103 T N -0.655 113.949 114.554 0.082 0.000 2.909 103 T HA 0.464 4.708 4.350 -0.176 0.000 0.289 103 T C -0.204 174.554 174.700 0.098 0.000 1.005 103 T CA -0.744 61.400 62.100 0.074 0.000 1.084 103 T CB 0.321 69.233 68.868 0.074 0.000 0.975 103 T HN 0.510 nan 8.240 nan 0.000 0.509 104 N N 0.965 119.710 118.700 0.074 0.000 2.844 104 N HA 0.281 4.915 4.740 -0.176 0.000 0.268 104 N C -1.136 174.413 175.510 0.065 0.000 1.574 104 N CA -0.567 52.533 53.050 0.083 0.000 0.838 104 N CB 1.081 39.589 38.487 0.034 0.000 1.177 104 N HN 0.589 nan 8.380 nan 0.000 0.495 105 T N 1.439 116.062 114.554 0.115 0.000 2.771 105 T HA 0.357 4.601 4.350 -0.176 0.000 0.291 105 T C 0.154 174.944 174.700 0.150 0.000 0.954 105 T CA -0.264 61.892 62.100 0.094 0.000 1.045 105 T CB 1.077 70.006 68.868 0.102 0.000 0.917 105 T HN 0.122 nan 8.240 nan 0.000 0.484 106 I N 4.541 125.155 120.570 0.072 0.000 2.362 106 I HA 0.229 4.293 4.170 -0.176 0.000 0.289 106 I C 0.371 176.627 176.117 0.232 0.000 0.994 106 I CA -0.641 60.751 61.300 0.153 0.000 1.158 106 I CB 1.433 39.428 38.000 -0.008 0.000 1.315 106 I HN 0.509 nan 8.210 nan 0.000 0.451 107 L N 4.382 125.802 121.223 0.328 0.000 2.298 107 L HA 0.102 4.336 4.340 -0.176 0.000 0.209 107 L C 0.901 178.068 176.870 0.495 0.000 1.084 107 L CA 0.880 55.935 54.840 0.357 0.000 0.816 107 L CB -0.332 41.862 42.059 0.225 0.000 0.967 107 L HN 0.789 nan 8.230 nan 0.000 0.460 108 S N -3.006 113.006 115.700 0.520 0.000 2.565 108 S HA 0.565 4.929 4.470 -0.176 0.000 0.269 108 S C -1.956 173.060 174.600 0.694 0.000 1.153 108 S CA -0.768 57.742 58.200 0.518 0.000 0.835 108 S CB 1.929 65.316 63.200 0.311 0.000 1.122 108 S HN 0.098 nan 8.310 nan 0.000 0.462 109 W N 2.296 123.884 121.300 0.481 0.000 3.439 109 W HA 0.684 5.246 4.660 -0.164 0.000 0.323 109 W C -1.438 175.345 176.519 0.439 0.000 1.174 109 W CA -0.357 57.297 57.345 0.516 0.000 1.224 109 W CB 1.553 31.393 29.460 0.632 0.000 1.348 109 W HN 1.281 nan 8.180 nan 0.000 0.498 110 S N 4.822 120.705 115.700 0.306 0.000 2.548 110 S HA 0.887 5.251 4.470 -0.176 0.000 0.286 110 S C -1.649 172.739 174.600 -0.353 0.000 1.098 110 S CA -0.619 57.472 58.200 -0.182 0.000 0.930 110 S CB 2.569 65.745 63.200 -0.041 0.000 1.070 110 S HN 0.698 nan 8.310 nan 0.000 0.480 111 F N 0.885 120.184 119.950 -1.087 0.000 2.596 111 F HA 0.680 5.109 4.527 -0.163 0.000 0.311 111 F C -1.343 174.068 175.800 -0.649 0.000 1.116 111 F CA -0.005 57.468 58.000 -0.879 0.000 0.957 111 F CB 2.105 40.330 39.000 -1.292 0.000 1.250 111 F HN 0.758 nan 8.300 nan 0.000 0.444 112 T N 3.546 117.497 114.554 -1.004 0.000 2.921 112 T HA 0.540 4.785 4.350 -0.176 0.000 0.297 112 T C -1.386 172.851 174.700 -0.773 0.000 1.013 112 T CA -0.802 60.939 62.100 -0.599 0.000 0.990 112 T CB 1.604 70.353 68.868 -0.199 0.000 1.023 112 T HN 0.576 nan 8.240 nan 0.000 0.447 113 S N 2.367 117.804 115.700 -0.439 0.000 2.557 113 S HA 0.684 5.048 4.470 -0.176 0.000 0.291 113 S C -1.361 173.206 174.600 -0.055 0.000 1.116 113 S CA -0.801 57.292 58.200 -0.178 0.000 0.992 113 S CB 0.607 63.829 63.200 0.037 0.000 1.028 113 S HN 0.599 nan 8.310 nan 0.000 0.484 114 K N 3.250 123.631 120.400 -0.031 0.000 2.422 114 K HA 0.609 4.823 4.320 -0.176 0.000 0.251 114 K C -1.550 175.024 176.600 -0.043 0.000 0.933 114 K CA -0.664 55.599 56.287 -0.041 0.000 0.798 114 K CB 2.058 34.520 32.500 -0.064 0.000 1.238 114 K HN 0.478 nan 8.250 nan 0.000 0.428 115 L N 2.900 124.082 121.223 -0.068 0.000 2.372 115 L HA 0.430 4.664 4.340 -0.176 0.000 0.274 115 L C -0.892 175.915 176.870 -0.104 0.000 0.988 115 L CA -0.713 54.061 54.840 -0.110 0.000 0.833 115 L CB 1.723 43.674 42.059 -0.180 0.000 1.236 115 L HN 0.389 nan 8.230 nan 0.000 0.410 116 K N 2.231 122.568 120.400 -0.105 0.000 2.265 116 K HA 0.471 4.686 4.320 -0.176 0.000 0.267 116 K C -0.072 176.464 176.600 -0.106 0.000 0.994 116 K CA -0.442 55.788 56.287 -0.094 0.000 0.860 116 K CB 1.942 34.389 32.500 -0.088 0.000 1.099 116 K HN 0.634 nan 8.250 nan 0.000 0.448 117 S N 0.780 116.423 115.700 -0.095 0.000 2.713 117 S HA 0.072 4.436 4.470 -0.176 0.000 0.277 117 S C 0.665 175.220 174.600 -0.075 0.000 1.168 117 S CA -0.686 57.455 58.200 -0.098 0.000 0.994 117 S CB 0.576 63.724 63.200 -0.086 0.000 1.054 117 S HN 0.745 nan 8.310 nan 0.000 0.555 118 N N -0.246 118.413 118.700 -0.067 0.000 2.413 118 N HA 0.134 4.768 4.740 -0.176 0.000 0.207 118 N C -0.309 175.178 175.510 -0.037 0.000 1.206 118 N CA -0.343 52.676 53.050 -0.051 0.000 0.832 118 N CB 0.056 38.516 38.487 -0.044 0.000 1.037 118 N HN 0.311 nan 8.380 nan 0.000 0.467 119 S N -0.779 114.901 115.700 -0.034 0.000 2.690 119 S HA 0.312 4.676 4.470 -0.176 0.000 0.291 119 S C -0.119 174.474 174.600 -0.011 0.000 1.138 119 S CA -0.860 57.330 58.200 -0.016 0.000 1.013 119 S CB 1.355 64.551 63.200 -0.007 0.000 1.053 119 S HN 0.182 nan 8.310 nan 0.000 0.539 120 T N 2.100 116.663 114.554 0.014 0.000 2.752 120 T HA 0.261 4.505 4.350 -0.176 0.000 0.295 120 T C 0.006 174.775 174.700 0.115 0.000 0.923 120 T CA 0.305 62.426 62.100 0.036 0.000 1.112 120 T CB -0.342 68.569 68.868 0.072 0.000 0.884 120 T HN 0.831 nan 8.240 nan 0.000 0.525 121 H N -0.053 119.002 119.070 -0.025 0.000 3.109 121 H HA -0.124 4.323 4.556 -0.182 0.000 0.245 121 H C -0.130 175.183 175.328 -0.025 0.000 1.187 121 H CA 0.656 56.689 56.048 -0.025 0.000 1.136 121 H CB -0.873 28.877 29.762 -0.020 0.000 1.243 121 H HN 0.447 nan 8.280 nan 0.000 0.328 122 E N 0.686 120.911 120.200 0.041 0.000 2.081 122 E HA 0.486 4.731 4.350 -0.176 0.000 0.276 122 E C -0.463 176.127 176.600 -0.017 0.000 0.950 122 E CA -0.159 56.252 56.400 0.017 0.000 0.776 122 E CB 1.327 31.028 29.700 0.003 0.000 1.094 122 E HN 0.238 nan 8.360 nan 0.000 0.402 123 T N 3.262 117.811 114.554 -0.008 0.000 2.991 123 T HA 0.436 4.681 4.350 -0.176 0.000 0.303 123 T C -0.747 173.946 174.700 -0.011 0.000 1.015 123 T CA -0.957 61.127 62.100 -0.026 0.000 1.007 123 T CB 0.793 69.643 68.868 -0.030 0.000 1.034 123 T HN 0.166 nan 8.240 nan 0.000 0.446 124 N N 1.676 120.363 118.700 -0.021 0.000 2.421 124 N HA 0.810 5.445 4.740 -0.176 0.000 0.285 124 N C -0.809 174.704 175.510 0.006 0.000 1.027 124 N CA -0.378 52.675 53.050 0.006 0.000 0.918 124 N CB 1.636 40.126 38.487 0.005 0.000 1.152 124 N HN 0.895 nan 8.380 nan 0.000 0.485 125 A N 1.215 124.056 122.820 0.035 0.000 2.587 125 A HA 0.788 5.002 4.320 -0.176 0.000 0.293 125 A C -1.881 175.752 177.584 0.081 0.000 1.087 125 A CA -0.511 51.546 52.037 0.034 0.000 0.692 125 A CB 1.222 20.222 19.000 0.000 0.000 1.291 125 A HN 0.533 nan 8.150 nan 0.000 0.407 126 L N 0.998 122.274 121.223 0.089 0.000 2.464 126 L HA 0.827 5.061 4.340 -0.176 0.000 0.266 126 L C -1.220 175.706 176.870 0.094 0.000 0.965 126 L CA -0.031 54.895 54.840 0.145 0.000 0.833 126 L CB 2.105 44.309 42.059 0.242 0.000 1.296 126 L HN 1.014 nan 8.230 nan 0.000 0.405 127 H N 4.120 123.163 119.070 -0.045 0.000 2.947 127 H HA 0.688 5.218 4.556 -0.044 0.000 0.354 127 H C -1.902 173.332 175.328 -0.156 0.000 1.085 127 H CA -0.582 55.354 56.048 -0.187 0.000 1.253 127 H CB 1.276 30.937 29.762 -0.168 0.000 1.757 127 H HN 0.529 nan 8.280 nan 0.000 0.523 128 F N 3.312 122.751 119.950 -0.852 0.000 2.588 128 F HA 0.669 5.096 4.527 -0.167 0.000 0.314 128 F C -1.511 173.694 175.800 -0.991 0.000 1.069 128 F CA -1.452 56.011 58.000 -0.896 0.000 0.931 128 F CB 1.841 40.222 39.000 -1.031 0.000 1.260 128 F HN 0.580 nan 8.300 nan 0.000 0.465 129 M N 3.891 123.156 119.600 -0.558 0.000 2.238 129 M HA 0.578 4.953 4.480 -0.176 0.000 0.278 129 M C -2.553 173.508 176.300 -0.397 0.000 1.040 129 M CA -0.272 54.806 55.300 -0.370 0.000 0.969 129 M CB 1.554 34.023 32.600 -0.217 0.000 1.694 129 M HN 0.667 nan 8.290 nan 0.000 0.472 130 F N 4.029 123.963 119.950 -0.028 0.000 2.402 130 F HA 0.453 4.883 4.527 -0.163 0.000 0.355 130 F C 0.791 176.465 175.800 -0.210 0.000 1.123 130 F CA -0.525 57.337 58.000 -0.231 0.000 1.021 130 F CB 1.128 39.847 39.000 -0.469 0.000 1.160 130 F HN 0.621 nan 8.300 nan 0.000 0.451 131 N N 1.786 120.467 118.700 -0.033 0.000 2.250 131 N HA 0.106 4.740 4.740 -0.176 0.000 0.190 131 N C -0.448 175.059 175.510 -0.005 0.000 1.116 131 N CA 0.402 53.466 53.050 0.022 0.000 0.881 131 N CB 0.630 39.140 38.487 0.039 0.000 1.006 131 N HN 0.657 nan 8.380 nan 0.000 0.491 132 Q N -0.400 119.325 119.800 -0.125 0.000 2.320 132 Q HA 0.344 4.578 4.340 -0.176 0.000 0.272 132 Q C -1.568 174.329 176.000 -0.171 0.000 1.023 132 Q CA -0.463 55.315 55.803 -0.042 0.000 0.855 132 Q CB 2.064 30.825 28.738 0.037 0.000 1.367 132 Q HN -0.039 nan 8.270 nan 0.000 0.406 133 F N 0.191 120.226 119.950 0.141 0.000 2.458 133 F HA 0.562 4.986 4.527 -0.172 0.000 0.330 133 F C 0.524 176.371 175.800 0.077 0.000 1.082 133 F CA -0.492 57.571 58.000 0.105 0.000 0.995 133 F CB 1.994 41.018 39.000 0.040 0.000 1.170 133 F HN 0.302 nan 8.300 nan 0.000 0.478 134 S N 1.148 116.993 115.700 0.241 0.000 2.681 134 S HA 0.295 4.660 4.470 -0.176 0.000 0.299 134 S C 0.897 175.567 174.600 0.116 0.000 1.113 134 S CA -0.915 57.372 58.200 0.145 0.000 1.013 134 S CB 1.777 65.041 63.200 0.106 0.000 1.076 134 S HN 0.475 nan 8.310 nan 0.000 0.534 135 K N 0.995 121.441 120.400 0.076 0.000 2.209 135 K HA -0.048 4.167 4.320 -0.176 0.000 0.204 135 K C 0.071 176.693 176.600 0.037 0.000 1.048 135 K CA 1.104 57.420 56.287 0.049 0.000 0.940 135 K CB -0.196 32.325 32.500 0.036 0.000 0.729 135 K HN 0.556 nan 8.250 nan 0.000 0.451 136 D N 0.722 121.145 120.400 0.040 0.000 2.434 136 D HA 0.030 4.565 4.640 -0.176 0.000 0.275 136 D C -1.077 175.243 176.300 0.033 0.000 1.172 136 D CA -0.308 53.706 54.000 0.022 0.000 0.916 136 D CB 0.544 41.350 40.800 0.010 0.000 1.041 136 D HN -0.273 nan 8.370 nan 0.000 0.501 137 Q N 2.712 122.538 119.800 0.043 0.000 2.571 137 Q HA 0.220 4.454 4.340 -0.176 0.000 0.222 137 Q C 0.752 176.756 176.000 0.006 0.000 1.167 137 Q CA -0.150 55.694 55.803 0.068 0.000 0.966 137 Q CB 0.596 29.401 28.738 0.112 0.000 1.274 137 Q HN 0.291 nan 8.270 nan 0.000 0.552 138 K N 0.961 121.337 120.400 -0.040 0.000 2.281 138 K HA -0.136 4.078 4.320 -0.176 0.000 0.203 138 K C 0.317 176.752 176.600 -0.275 0.000 1.046 138 K CA 1.365 57.560 56.287 -0.153 0.000 0.938 138 K CB 0.306 32.702 32.500 -0.173 0.000 0.737 138 K HN 0.605 nan 8.250 nan 0.000 0.458 139 D N 0.105 120.419 120.400 -0.143 0.000 2.336 139 D HA 0.020 4.554 4.640 -0.176 0.000 0.228 139 D C 0.152 176.391 176.300 -0.102 0.000 1.120 139 D CA 0.150 54.037 54.000 -0.189 0.000 0.839 139 D CB -0.051 40.724 40.800 -0.041 0.000 0.932 139 D HN 0.050 nan 8.370 nan 0.000 0.509 140 L N 0.215 121.424 121.223 -0.024 0.000 2.381 140 L HA 0.482 4.716 4.340 -0.176 0.000 0.268 140 L C -0.526 176.374 176.870 0.050 0.000 0.997 140 L CA -1.087 53.769 54.840 0.026 0.000 0.818 140 L CB 2.694 44.760 42.059 0.011 0.000 1.310 140 L HN -0.189 nan 8.230 nan 0.000 0.416 141 I N 3.929 124.538 120.570 0.065 0.000 2.328 141 I HA 0.315 4.380 4.170 -0.176 0.000 0.287 141 I C -0.437 175.693 176.117 0.022 0.000 1.012 141 I CA -0.331 61.004 61.300 0.058 0.000 1.195 141 I CB 1.207 39.233 38.000 0.043 0.000 1.350 141 I HN 0.305 nan 8.210 nan 0.000 0.464 142 L N 7.038 128.263 121.223 0.003 0.000 2.292 142 L HA 0.439 4.674 4.340 -0.176 0.000 0.284 142 L C -0.181 176.677 176.870 -0.020 0.000 1.065 142 L CA -0.339 54.488 54.840 -0.021 0.000 0.806 142 L CB 1.079 43.118 42.059 -0.034 0.000 1.175 142 L HN 0.584 nan 8.230 nan 0.000 0.431 143 Q N 1.306 121.089 119.800 -0.029 0.000 2.394 143 Q HA 0.596 4.831 4.340 -0.176 0.000 0.273 143 Q C 0.392 176.363 176.000 -0.048 0.000 1.089 143 Q CA -0.115 55.667 55.803 -0.034 0.000 0.812 143 Q CB 2.521 31.241 28.738 -0.031 0.000 1.353 143 Q HN 0.814 nan 8.270 nan 0.000 0.438 144 G N 2.010 110.782 108.800 -0.047 0.000 2.561 144 G HA2 -0.311 3.543 3.960 -0.176 0.000 0.289 144 G HA3 -0.311 3.543 3.960 -0.176 0.000 0.289 144 G C -0.090 174.782 174.900 -0.045 0.000 1.169 144 G CA 0.394 45.464 45.100 -0.050 0.000 0.980 144 G HN 0.727 nan 8.290 nan 0.000 0.550 145 D N 2.006 122.377 120.400 -0.049 0.000 2.349 145 D HA 0.472 5.007 4.640 -0.176 0.000 0.214 145 D C 1.357 177.626 176.300 -0.051 0.000 1.063 145 D CA 0.833 54.806 54.000 -0.044 0.000 0.847 145 D CB -0.028 40.749 40.800 -0.039 0.000 0.933 145 D HN 0.856 nan 8.370 nan 0.000 0.513 146 A N 1.077 123.860 122.820 -0.063 0.000 2.511 146 A HA 0.447 4.661 4.320 -0.176 0.000 0.242 146 A C 0.759 178.298 177.584 -0.074 0.000 1.069 146 A CA 0.161 52.150 52.037 -0.081 0.000 0.763 146 A CB 0.066 19.008 19.000 -0.098 0.000 1.001 146 A HN 0.162 nan 8.150 nan 0.000 0.498 147 T N -0.735 113.768 114.554 -0.084 0.000 2.883 147 T HA 0.787 5.031 4.350 -0.176 0.000 0.301 147 T C -0.361 174.286 174.700 -0.088 0.000 1.158 147 T CA -0.117 61.944 62.100 -0.066 0.000 1.007 147 T CB 1.547 70.391 68.868 -0.040 0.000 1.186 147 T HN 1.208 nan 8.240 nan 0.000 0.499 148 T N -2.385 112.137 114.554 -0.054 0.000 2.916 148 T HA 0.769 5.014 4.350 -0.176 0.000 0.292 148 T C 1.071 175.790 174.700 0.033 0.000 1.064 148 T CA -0.140 61.941 62.100 -0.033 0.000 1.011 148 T CB 1.244 70.118 68.868 0.010 0.000 1.152 148 T HN 2.112 nan 8.240 nan 0.000 0.510 149 G N 0.684 109.535 108.800 0.085 0.000 2.232 149 G HA2 -0.234 3.620 3.960 -0.176 0.000 0.226 149 G HA3 -0.234 3.620 3.960 -0.176 0.000 0.226 149 G C 0.326 175.270 174.900 0.073 0.000 0.996 149 G CA -0.053 45.102 45.100 0.091 0.000 0.626 149 G HN 1.125 nan 8.290 nan 0.000 0.509 150 T N 2.813 117.398 114.554 0.052 0.000 2.933 150 T HA 0.416 4.660 4.350 -0.176 0.000 0.263 150 T C 0.441 175.179 174.700 0.064 0.000 0.925 150 T CA 0.865 62.992 62.100 0.045 0.000 1.156 150 T CB 0.066 68.949 68.868 0.026 0.000 0.916 150 T HN 0.453 nan 8.240 nan 0.000 0.601 151 D N 2.272 122.713 120.400 0.069 0.000 2.835 151 D HA -0.169 4.365 4.640 -0.176 0.000 0.230 151 D C 1.212 177.578 176.300 0.110 0.000 1.130 151 D CA 1.354 55.400 54.000 0.078 0.000 0.738 151 D CB -1.427 39.414 40.800 0.069 0.000 1.090 151 D HN 1.065 nan 8.370 nan 0.000 0.433 152 G N -0.417 108.462 108.800 0.131 0.000 2.179 152 G HA2 -0.341 3.513 3.960 -0.176 0.000 0.257 152 G HA3 -0.341 3.513 3.960 -0.176 0.000 0.257 152 G C 0.215 175.300 174.900 0.307 0.000 1.010 152 G CA 0.599 45.814 45.100 0.192 0.000 0.736 152 G HN 0.482 nan 8.290 nan 0.000 0.513 153 N N -0.985 117.854 118.700 0.232 0.000 2.457 153 N HA 0.679 5.313 4.740 -0.176 0.000 0.290 153 N C -0.755 174.725 175.510 -0.050 0.000 1.232 153 N CA -0.781 52.391 53.050 0.204 0.000 0.852 153 N CB 1.692 40.252 38.487 0.121 0.000 1.313 153 N HN 0.248 nan 8.380 nan 0.000 0.522 154 L N 1.222 122.238 121.223 -0.345 0.000 2.280 154 L HA 0.357 4.592 4.340 -0.176 0.000 0.287 154 L C -0.566 176.154 176.870 -0.252 0.000 1.023 154 L CA -0.229 54.293 54.840 -0.529 0.000 0.819 154 L CB 0.514 41.914 42.059 -1.097 0.000 1.212 154 L HN 0.297 nan 8.230 nan 0.000 0.420 155 E N 6.263 126.365 120.200 -0.162 0.000 2.035 155 E HA 0.172 4.416 4.350 -0.176 0.000 0.271 155 E C 0.848 177.387 176.600 -0.103 0.000 0.953 155 E CA -0.148 56.197 56.400 -0.091 0.000 0.777 155 E CB 1.437 31.108 29.700 -0.048 0.000 1.104 155 E HN 0.767 nan 8.360 nan 0.000 0.408 156 L N 1.414 122.575 121.223 -0.103 0.000 2.141 156 L HA -0.095 4.140 4.340 -0.176 0.000 0.209 156 L C 1.225 178.053 176.870 -0.070 0.000 1.094 156 L CA 1.148 55.925 54.840 -0.105 0.000 0.763 156 L CB -0.202 41.788 42.059 -0.115 0.000 0.908 156 L HN 0.371 nan 8.230 nan 0.000 0.437 157 T N -2.981 111.546 114.554 -0.045 0.000 2.908 157 T HA 0.409 4.653 4.350 -0.176 0.000 0.290 157 T C -0.029 174.658 174.700 -0.022 0.000 1.034 157 T CA -0.964 61.118 62.100 -0.031 0.000 1.010 157 T CB 1.846 70.704 68.868 -0.017 0.000 1.068 157 T HN -0.040 nan 8.240 nan 0.000 0.481 158 R N 0.729 121.217 120.500 -0.021 0.000 2.537 158 R HA 0.373 4.607 4.340 -0.176 0.000 0.281 158 R C -0.804 175.492 176.300 -0.006 0.000 0.988 158 R CA 0.047 56.138 56.100 -0.015 0.000 1.077 158 R CB 0.110 30.400 30.300 -0.016 0.000 0.932 158 R HN 0.473 nan 8.270 nan 0.000 0.409 159 V N 2.915 122.827 119.914 -0.003 0.000 2.577 159 V HA 0.155 4.169 4.120 -0.176 0.000 0.303 159 V C 0.132 176.228 176.094 0.003 0.000 1.042 159 V CA -0.838 61.465 62.300 0.005 0.000 0.872 159 V CB 1.962 33.791 31.823 0.010 0.000 0.998 159 V HN 0.973 nan 8.190 nan 0.000 0.423 160 S N 2.906 118.609 115.700 0.005 0.000 2.624 160 S HA 0.198 4.562 4.470 -0.176 0.000 0.263 160 S C 1.428 176.032 174.600 0.007 0.000 1.287 160 S CA 0.094 58.296 58.200 0.003 0.000 0.990 160 S CB 1.141 64.342 63.200 0.002 0.000 0.950 160 S HN 0.838 nan 8.310 nan 0.000 0.561 161 S N 1.917 117.620 115.700 0.006 0.000 2.380 161 S HA -0.232 4.132 4.470 -0.176 0.000 0.229 161 S C 1.597 176.203 174.600 0.011 0.000 1.043 161 S CA 1.393 59.598 58.200 0.008 0.000 1.038 161 S CB -1.069 62.136 63.200 0.007 0.000 0.872 161 S HN 0.934 nan 8.310 nan 0.000 0.456 162 N N 1.776 120.482 118.700 0.010 0.000 2.501 162 N HA 0.088 4.722 4.740 -0.176 0.000 0.195 162 N C 0.976 176.494 175.510 0.014 0.000 1.213 162 N CA 0.755 53.811 53.050 0.011 0.000 0.864 162 N CB -0.528 37.965 38.487 0.009 0.000 0.999 162 N HN 0.606 nan 8.380 nan 0.000 0.454 163 G N -0.372 108.437 108.800 0.016 0.000 2.198 163 G HA2 -0.246 3.608 3.960 -0.176 0.000 0.257 163 G HA3 -0.246 3.608 3.960 -0.176 0.000 0.257 163 G C -0.543 174.370 174.900 0.021 0.000 1.042 163 G CA 0.172 45.284 45.100 0.020 0.000 0.791 163 G HN 0.423 nan 8.290 nan 0.000 0.502 164 S N 1.998 117.708 115.700 0.017 0.000 2.437 164 S HA 0.621 4.985 4.470 -0.176 0.000 0.305 164 S C -1.941 172.669 174.600 0.017 0.000 1.109 164 S CA -1.005 57.205 58.200 0.017 0.000 1.099 164 S CB 2.528 65.735 63.200 0.012 0.000 1.004 164 S HN 0.332 nan 8.310 nan 0.000 0.475 165 P HA 0.096 nan 4.420 nan 0.000 0.271 165 P C -0.889 176.419 177.300 0.014 0.000 1.226 165 P CA -0.432 62.682 63.100 0.023 0.000 0.765 165 P CB 0.541 32.263 31.700 0.038 0.000 0.835 166 Q N 1.780 121.583 119.800 0.005 0.000 2.260 166 Q HA 0.460 4.695 4.340 -0.176 0.000 0.242 166 Q C 0.931 176.927 176.000 -0.007 0.000 0.932 166 Q CA -0.242 55.558 55.803 -0.004 0.000 0.891 166 Q CB 1.176 29.908 28.738 -0.010 0.000 1.222 166 Q HN 0.529 nan 8.270 nan 0.000 0.453 167 G N -0.205 108.584 108.800 -0.018 0.000 2.557 167 G HA2 0.301 4.155 3.960 -0.176 0.000 0.292 167 G HA3 0.301 4.155 3.960 -0.176 0.000 0.292 167 G C -0.306 174.577 174.900 -0.029 0.000 1.237 167 G CA -0.493 44.591 45.100 -0.025 0.000 0.978 167 G HN 0.641 nan 8.290 nan 0.000 0.498 168 S N -1.625 114.055 115.700 -0.033 0.000 3.549 168 S HA -0.172 4.192 4.470 -0.176 0.000 0.366 168 S C 0.429 175.011 174.600 -0.030 0.000 1.012 168 S CA 1.018 59.199 58.200 -0.033 0.000 1.141 168 S CB -1.398 61.781 63.200 -0.036 0.000 0.910 168 S HN 0.983 nan 8.310 nan 0.000 0.471 169 S N -0.263 115.420 115.700 -0.027 0.000 2.532 169 S HA 0.813 5.177 4.470 -0.176 0.000 0.301 169 S C -0.571 174.007 174.600 -0.037 0.000 1.083 169 S CA -0.314 57.868 58.200 -0.030 0.000 1.025 169 S CB 1.994 65.180 63.200 -0.024 0.000 1.056 169 S HN 0.751 nan 8.310 nan 0.000 0.494 170 V N 3.258 123.145 119.914 -0.046 0.000 2.851 170 V HA 0.912 4.926 4.120 -0.176 0.000 0.307 170 V C -0.288 175.765 176.094 -0.069 0.000 1.129 170 V CA 0.333 62.596 62.300 -0.062 0.000 0.932 170 V CB 1.525 33.306 31.823 -0.070 0.000 1.024 170 V HN 1.116 nan 8.190 nan 0.000 0.426 171 G N 5.702 114.454 108.800 -0.081 0.000 2.720 171 G HA2 0.772 4.627 3.960 -0.176 0.000 0.295 171 G HA3 0.772 4.627 3.960 -0.176 0.000 0.295 171 G C -1.731 173.113 174.900 -0.094 0.000 1.437 171 G CA -0.873 44.178 45.100 -0.082 0.000 0.886 171 G HN 0.785 nan 8.290 nan 0.000 0.509 172 R N -0.459 119.995 120.500 -0.077 0.000 2.740 172 R HA 0.798 5.033 4.340 -0.176 0.000 0.273 172 R C -1.132 175.146 176.300 -0.036 0.000 0.998 172 R CA -0.996 55.078 56.100 -0.042 0.000 0.900 172 R CB 2.674 32.970 30.300 -0.006 0.000 1.223 172 R HN 0.827 nan 8.270 nan 0.000 0.466 173 A N 2.385 125.177 122.820 -0.045 0.000 2.353 173 A HA 0.653 4.867 4.320 -0.176 0.000 0.299 173 A C -1.370 176.218 177.584 0.006 0.000 1.089 173 A CA -0.587 51.419 52.037 -0.051 0.000 0.736 173 A CB 0.876 19.789 19.000 -0.146 0.000 1.195 173 A HN 0.397 nan 8.150 nan 0.000 0.447 174 L N 1.903 123.170 121.223 0.074 0.000 2.346 174 L HA 0.570 4.804 4.340 -0.176 0.000 0.274 174 L C -0.243 176.731 176.870 0.174 0.000 1.007 174 L CA -0.397 54.501 54.840 0.097 0.000 0.818 174 L CB 1.465 43.536 42.059 0.021 0.000 1.284 174 L HN 0.693 nan 8.230 nan 0.000 0.424 175 F N 1.103 121.070 119.950 0.028 0.000 2.529 175 F HA 0.047 4.474 4.527 -0.165 0.000 0.365 175 F C 1.128 176.908 175.800 -0.034 0.000 1.102 175 F CA 0.067 57.980 58.000 -0.145 0.000 1.271 175 F CB 0.467 39.186 39.000 -0.468 0.000 1.120 175 F HN 0.514 nan 8.300 nan 0.000 0.579 176 Y N 4.610 124.401 120.300 -0.848 0.000 2.114 176 Y HA -0.076 4.366 4.550 -0.179 0.000 0.282 176 Y C 1.168 176.806 175.900 -0.437 0.000 1.165 176 Y CA 1.572 59.323 58.100 -0.582 0.000 1.148 176 Y CB -0.593 37.531 38.460 -0.561 0.000 0.972 176 Y HN 0.568 nan 8.280 nan 0.000 0.504 177 A N 0.987 123.491 122.820 -0.527 0.000 2.331 177 A HA 0.413 4.628 4.320 -0.176 0.000 0.283 177 A C -2.385 175.268 177.584 0.115 0.000 1.142 177 A CA -1.469 50.501 52.037 -0.112 0.000 0.812 177 A CB -0.258 18.822 19.000 0.133 0.000 1.074 177 A HN 0.181 nan 8.150 nan 0.000 0.497 178 P HA 0.277 nan 4.420 nan 0.000 0.270 178 P C -0.816 176.761 177.300 0.460 0.000 1.223 178 P CA -0.110 63.136 63.100 0.243 0.000 0.785 178 P CB 0.614 32.425 31.700 0.184 0.000 0.923 179 V N 1.455 121.628 119.914 0.431 0.000 2.540 179 V HA 0.213 4.227 4.120 -0.176 0.000 0.302 179 V C -0.145 176.048 176.094 0.165 0.000 1.035 179 V CA -0.495 62.010 62.300 0.341 0.000 0.873 179 V CB 1.179 33.152 31.823 0.250 0.000 0.992 179 V HN 0.564 nan 8.190 nan 0.000 0.428 180 H N 4.905 123.801 119.070 -0.291 0.000 2.782 180 H HA 0.368 4.818 4.556 -0.177 0.000 0.285 180 H C 0.930 176.090 175.328 -0.280 0.000 1.093 180 H CA -0.506 55.053 56.048 -0.816 0.000 1.410 180 H CB 1.036 30.122 29.762 -1.127 0.000 1.439 180 H HN 0.778 nan 8.280 nan 0.000 0.469 181 I N 1.598 122.156 120.570 -0.020 0.000 3.941 181 I HA 0.271 4.335 4.170 -0.176 0.000 0.321 181 I C -0.170 176.007 176.117 0.100 0.000 1.284 181 I CA -0.253 61.100 61.300 0.088 0.000 1.226 181 I CB 0.457 38.579 38.000 0.203 0.000 1.045 181 I HN 0.332 nan 8.210 nan 0.000 0.420 182 W N 1.896 123.059 121.300 -0.228 0.000 3.138 182 W HA 0.614 5.169 4.660 -0.175 0.000 0.331 182 W C -1.247 175.038 176.519 -0.390 0.000 1.166 182 W CA -0.489 56.736 57.345 -0.201 0.000 1.212 182 W CB 1.536 30.970 29.460 -0.044 0.000 1.399 182 W HN -0.078 nan 8.180 nan 0.000 0.514 183 E N 1.783 121.261 120.200 -1.204 0.000 2.331 183 E HA 0.238 4.482 4.350 -0.176 0.000 0.275 183 E C 0.547 176.280 176.600 -1.445 0.000 0.895 183 E CA -0.071 55.721 56.400 -1.013 0.000 0.753 183 E CB 2.147 31.431 29.700 -0.692 0.000 1.216 183 E HN 0.433 nan 8.360 nan 0.000 0.434 184 S N 1.235 116.335 115.700 -1.001 0.000 2.399 184 S HA -0.129 4.235 4.470 -0.176 0.000 0.231 184 S C 1.322 175.685 174.600 -0.395 0.000 1.022 184 S CA 1.372 59.161 58.200 -0.685 0.000 0.983 184 S CB -0.043 63.056 63.200 -0.168 0.000 0.803 184 S HN 0.335 nan 8.310 nan 0.000 0.480 185 S N 1.654 117.160 115.700 -0.324 0.000 2.575 185 S HA 0.554 4.919 4.470 -0.176 0.000 0.215 185 S C 0.730 175.202 174.600 -0.213 0.000 0.966 185 S CA 0.116 58.196 58.200 -0.200 0.000 0.911 185 S CB -0.129 62.992 63.200 -0.132 0.000 0.780 185 S HN 0.757 nan 8.310 nan 0.000 0.514 186 A N 1.594 124.221 122.820 -0.322 0.000 2.440 186 A HA 0.434 4.648 4.320 -0.176 0.000 0.251 186 A C 1.252 178.733 177.584 -0.172 0.000 1.089 186 A CA -0.437 51.444 52.037 -0.261 0.000 0.779 186 A CB 0.268 19.058 19.000 -0.350 0.000 1.022 186 A HN 0.389 nan 8.150 nan 0.000 0.492 187 V N 0.936 120.779 119.914 -0.119 0.000 3.431 187 V HA 0.312 4.326 4.120 -0.176 0.000 0.253 187 V C 0.297 176.350 176.094 -0.069 0.000 1.184 187 V CA 0.327 62.581 62.300 -0.078 0.000 1.104 187 V CB -0.602 31.181 31.823 -0.067 0.000 0.799 187 V HN 0.496 nan 8.190 nan 0.000 0.462 188 V N 0.804 120.668 119.914 -0.083 0.000 2.668 188 V HA 0.899 4.913 4.120 -0.176 0.000 0.304 188 V C -0.373 175.676 176.094 -0.075 0.000 1.071 188 V CA -0.059 62.195 62.300 -0.077 0.000 0.894 188 V CB 1.326 33.098 31.823 -0.084 0.000 1.008 188 V HN 0.580 nan 8.190 nan 0.000 0.425 189 A N 3.458 126.250 122.820 -0.047 0.000 2.393 189 A HA 1.038 5.252 4.320 -0.176 0.000 0.306 189 A C -0.320 177.269 177.584 0.009 0.000 1.050 189 A CA -0.149 51.885 52.037 -0.005 0.000 0.724 189 A CB 2.003 21.038 19.000 0.057 0.000 1.248 189 A HN 1.515 nan 8.150 nan 0.000 0.424 190 S N 0.394 116.112 115.700 0.030 0.000 2.567 190 S HA 0.861 5.225 4.470 -0.176 0.000 0.270 190 S C -0.928 173.718 174.600 0.077 0.000 1.152 190 S CA -0.652 57.541 58.200 -0.011 0.000 0.835 190 S CB 1.095 64.228 63.200 -0.112 0.000 1.115 190 S HN 1.900 nan 8.310 nan 0.000 0.459 191 F N -0.787 119.180 119.950 0.030 0.000 2.613 191 F HA 0.899 5.316 4.527 -0.184 0.000 0.310 191 F C -0.891 174.848 175.800 -0.101 0.000 1.085 191 F CA -0.790 57.138 58.000 -0.121 0.000 0.945 191 F CB 1.526 40.502 39.000 -0.040 0.000 1.298 191 F HN 0.918 nan 8.300 nan 0.000 0.455 192 E N 1.794 122.027 120.200 0.055 0.000 2.292 192 E HA 0.772 5.016 4.350 -0.176 0.000 0.272 192 E C -1.961 174.646 176.600 0.012 0.000 0.881 192 E CA -1.115 55.313 56.400 0.047 0.000 0.754 192 E CB 2.297 31.968 29.700 -0.048 0.000 1.201 192 E HN 1.177 nan 8.360 nan 0.000 0.425 193 A N 2.520 125.397 122.820 0.096 0.000 2.454 193 A HA 0.825 5.039 4.320 -0.176 0.000 0.302 193 A C -1.017 176.643 177.584 0.126 0.000 1.079 193 A CA -0.487 51.595 52.037 0.075 0.000 0.731 193 A CB 2.344 21.205 19.000 -0.232 0.000 1.299 193 A HN 0.485 nan 8.150 nan 0.000 0.413 194 T N 1.183 115.888 114.554 0.253 0.000 2.982 194 T HA 0.674 4.918 4.350 -0.176 0.000 0.321 194 T C -1.437 173.540 174.700 0.463 0.000 1.229 194 T CA -0.200 62.031 62.100 0.218 0.000 1.044 194 T CB 0.958 69.936 68.868 0.184 0.000 1.184 194 T HN 1.338 nan 8.240 nan 0.000 0.477 195 F N -0.602 119.426 119.950 0.130 0.000 2.665 195 F HA 0.748 5.167 4.527 -0.181 0.000 0.308 195 F C -0.442 175.464 175.800 0.177 0.000 1.112 195 F CA -1.104 57.031 58.000 0.225 0.000 0.972 195 F CB 0.870 39.990 39.000 0.200 0.000 1.295 195 F HN 0.517 nan 8.300 nan 0.000 0.440 196 T N 0.953 115.692 114.554 0.308 0.000 2.824 196 T HA 0.817 5.061 4.350 -0.176 0.000 0.280 196 T C -0.917 173.949 174.700 0.276 0.000 0.995 196 T CA -0.515 61.642 62.100 0.095 0.000 1.009 196 T CB 1.335 70.222 68.868 0.030 0.000 0.955 196 T HN 0.903 nan 8.240 nan 0.000 0.452 197 F N 1.277 121.306 119.950 0.131 0.000 2.620 197 F HA 0.861 5.281 4.527 -0.178 0.000 0.320 197 F C -1.513 174.387 175.800 0.168 0.000 1.069 197 F CA -1.971 56.144 58.000 0.191 0.000 0.953 197 F CB 1.537 40.691 39.000 0.256 0.000 1.322 197 F HN 0.584 nan 8.300 nan 0.000 0.479 198 L N 3.390 124.797 121.223 0.305 0.000 2.427 198 L HA 0.573 4.807 4.340 -0.176 0.000 0.264 198 L C -1.622 175.424 176.870 0.294 0.000 0.989 198 L CA -0.583 54.388 54.840 0.218 0.000 0.865 198 L CB 0.950 43.090 42.059 0.134 0.000 1.209 198 L HN 0.703 nan 8.230 nan 0.000 0.430 199 I N 4.759 125.557 120.570 0.381 0.000 2.315 199 I HA 0.411 4.475 4.170 -0.176 0.000 0.291 199 I C -0.174 176.055 176.117 0.188 0.000 1.006 199 I CA -0.366 61.116 61.300 0.303 0.000 1.265 199 I CB 1.171 39.399 38.000 0.379 0.000 1.387 199 I HN 0.596 nan 8.210 nan 0.000 0.475 200 K N 4.853 125.333 120.400 0.133 0.000 2.501 200 K HA 0.606 4.820 4.320 -0.176 0.000 0.252 200 K C -1.457 175.188 176.600 0.075 0.000 0.934 200 K CA -0.415 55.925 56.287 0.087 0.000 0.797 200 K CB 2.112 34.656 32.500 0.074 0.000 1.270 200 K HN 0.534 nan 8.250 nan 0.000 0.431 201 S N 3.186 118.921 115.700 0.058 0.000 2.536 201 S HA 0.482 4.847 4.470 -0.176 0.000 0.271 201 S C -2.307 172.318 174.600 0.043 0.000 1.134 201 S CA -1.295 56.942 58.200 0.060 0.000 0.897 201 S CB 1.561 64.809 63.200 0.081 0.000 1.094 201 S HN 0.627 nan 8.310 nan 0.000 0.473 202 P HA 0.200 nan 4.420 nan 0.000 0.245 202 P C -0.527 176.796 177.300 0.037 0.000 1.212 202 P CA 0.305 63.424 63.100 0.033 0.000 0.774 202 P CB 0.016 31.735 31.700 0.031 0.000 0.999 203 D N -0.635 119.801 120.400 0.060 0.000 2.326 203 D HA 0.183 4.717 4.640 -0.176 0.000 0.251 203 D C 0.976 177.288 176.300 0.020 0.000 1.023 203 D CA -0.586 53.461 54.000 0.078 0.000 0.966 203 D CB 1.329 42.236 40.800 0.177 0.000 1.156 203 D HN -0.201 nan 8.370 nan 0.000 0.494 204 S N -0.727 114.946 115.700 -0.045 0.000 2.496 204 S HA -0.034 4.330 4.470 -0.176 0.000 0.224 204 S C 0.323 174.676 174.600 -0.412 0.000 0.996 204 S CA 0.382 58.436 58.200 -0.243 0.000 0.927 204 S CB -0.043 62.952 63.200 -0.343 0.000 0.774 204 S HN 0.340 nan 8.310 nan 0.000 0.524 205 H N 1.522 120.642 119.070 0.083 0.000 2.675 205 H HA 0.319 4.769 4.556 -0.176 0.000 0.258 205 H C -2.846 172.560 175.328 0.130 0.000 1.271 205 H CA -2.043 54.029 56.048 0.040 0.000 1.462 205 H CB 0.557 30.266 29.762 -0.089 0.000 1.467 205 H HN 0.255 nan 8.280 nan 0.000 0.501 206 P HA 0.445 nan 4.420 nan 0.000 0.276 206 P C -0.571 176.878 177.300 0.248 0.000 1.244 206 P CA -0.389 62.830 63.100 0.198 0.000 0.801 206 P CB 2.002 33.775 31.700 0.122 0.000 1.006 207 A N 1.057 123.995 122.820 0.197 0.000 2.612 207 A HA 0.436 4.650 4.320 -0.176 0.000 0.293 207 A C -0.101 177.546 177.584 0.105 0.000 1.075 207 A CA -0.471 51.660 52.037 0.156 0.000 0.680 207 A CB 0.874 19.865 19.000 -0.015 0.000 1.279 207 A HN 0.487 nan 8.150 nan 0.000 0.411 208 D N -0.176 120.275 120.400 0.085 0.000 2.454 208 D HA 0.401 4.935 4.640 -0.176 0.000 0.219 208 D C 0.751 177.123 176.300 0.120 0.000 1.081 208 D CA 1.446 55.509 54.000 0.106 0.000 0.867 208 D CB 1.389 42.225 40.800 0.061 0.000 1.054 208 D HN 1.227 nan 8.370 nan 0.000 0.500 209 G N 0.623 109.480 108.800 0.095 0.000 2.368 209 G HA2 0.201 4.055 3.960 -0.176 0.000 0.302 209 G HA3 0.201 4.055 3.960 -0.176 0.000 0.302 209 G C -1.833 173.086 174.900 0.031 0.000 1.329 209 G CA -0.902 44.252 45.100 0.090 0.000 0.935 209 G HN 0.013 nan 8.290 nan 0.000 0.590 210 I N 0.398 120.964 120.570 -0.006 0.000 2.608 210 I HA 0.728 4.793 4.170 -0.176 0.000 0.295 210 I C 0.245 176.326 176.117 -0.060 0.000 1.049 210 I CA -0.969 60.296 61.300 -0.058 0.000 1.063 210 I CB 2.170 40.116 38.000 -0.089 0.000 1.248 210 I HN 1.051 nan 8.210 nan 0.000 0.424 211 A N 4.999 127.779 122.820 -0.066 0.000 2.455 211 A HA 0.671 4.885 4.320 -0.176 0.000 0.300 211 A C -1.447 176.143 177.584 0.010 0.000 1.040 211 A CA -0.406 51.631 52.037 0.001 0.000 0.697 211 A CB 1.342 20.344 19.000 0.002 0.000 1.265 211 A HN 0.569 nan 8.150 nan 0.000 0.407 212 F N 3.648 123.558 119.950 -0.067 0.000 2.404 212 F HA 0.732 5.154 4.527 -0.174 0.000 0.345 212 F C -0.738 175.106 175.800 0.073 0.000 1.110 212 F CA -1.166 56.757 58.000 -0.127 0.000 1.130 212 F CB 0.573 39.561 39.000 -0.020 0.000 1.129 212 F HN 0.576 nan 8.300 nan 0.000 0.500 213 F N 5.348 124.764 119.950 -0.891 0.000 2.620 213 F HA 0.835 5.259 4.527 -0.171 0.000 0.320 213 F C -1.874 173.464 175.800 -0.770 0.000 1.069 213 F CA -1.817 55.791 58.000 -0.655 0.000 0.953 213 F CB 1.217 39.982 39.000 -0.392 0.000 1.322 213 F HN 0.269 nan 8.300 nan 0.000 0.479 214 I N 2.400 122.771 120.570 -0.330 0.000 2.499 214 I HA 0.609 4.673 4.170 -0.176 0.000 0.288 214 I C -0.755 175.354 176.117 -0.014 0.000 1.048 214 I CA -0.565 60.552 61.300 -0.304 0.000 1.062 214 I CB 2.082 39.950 38.000 -0.220 0.000 1.238 214 I HN 0.918 nan 8.210 nan 0.000 0.426 215 S N 3.892 119.598 115.700 0.010 0.000 2.720 215 S HA 0.509 4.873 4.470 -0.176 0.000 0.287 215 S C -0.965 173.666 174.600 0.052 0.000 1.168 215 S CA -1.108 57.142 58.200 0.085 0.000 0.832 215 S CB 1.557 64.873 63.200 0.193 0.000 1.166 215 S HN 0.648 nan 8.310 nan 0.000 0.493 216 N N 0.962 119.693 118.700 0.052 0.000 2.479 216 N HA 0.069 4.703 4.740 -0.176 0.000 0.257 216 N C 1.709 177.244 175.510 0.042 0.000 1.232 216 N CA -0.004 53.077 53.050 0.052 0.000 0.920 216 N CB 0.206 38.716 38.487 0.038 0.000 1.105 216 N HN 0.917 nan 8.380 nan 0.000 0.444 217 I N -1.823 118.773 120.570 0.043 0.000 2.315 217 I HA -0.259 3.806 4.170 -0.176 0.000 0.251 217 I C 0.783 176.889 176.117 -0.018 0.000 1.125 217 I CA 1.654 62.960 61.300 0.010 0.000 1.392 217 I CB -0.442 37.555 38.000 -0.005 0.000 1.065 217 I HN 0.468 nan 8.210 nan 0.000 0.424 218 D N 1.300 121.692 120.400 -0.014 0.000 2.370 218 D HA 0.046 4.580 4.640 -0.176 0.000 0.230 218 D C 0.667 176.957 176.300 -0.016 0.000 1.143 218 D CA -0.139 53.846 54.000 -0.025 0.000 0.834 218 D CB -0.006 40.777 40.800 -0.029 0.000 0.944 218 D HN 0.288 nan 8.370 nan 0.000 0.504 219 S N -0.151 115.550 115.700 0.002 0.000 2.549 219 S HA 0.263 4.627 4.470 -0.176 0.000 0.286 219 S C -0.133 174.453 174.600 -0.023 0.000 1.314 219 S CA -0.116 58.080 58.200 -0.006 0.000 1.062 219 S CB 0.582 63.803 63.200 0.035 0.000 0.865 219 S HN 0.218 nan 8.310 nan 0.000 0.498 220 S N 3.019 118.684 115.700 -0.059 0.000 2.599 220 S HA 0.501 4.865 4.470 -0.176 0.000 0.287 220 S C -0.495 174.037 174.600 -0.114 0.000 1.105 220 S CA -0.752 57.406 58.200 -0.069 0.000 0.899 220 S CB 1.014 64.182 63.200 -0.054 0.000 1.100 220 S HN 0.742 nan 8.310 nan 0.000 0.482 221 I N 3.150 123.650 120.570 -0.117 0.000 2.662 221 I HA 0.103 4.168 4.170 -0.176 0.000 0.285 221 I C -2.145 173.902 176.117 -0.116 0.000 1.161 221 I CA -1.196 60.017 61.300 -0.146 0.000 1.415 221 I CB -0.058 37.869 38.000 -0.121 0.000 1.385 221 I HN 0.314 nan 8.210 nan 0.000 0.552 222 P HA 0.064 nan 4.420 nan 0.000 0.268 222 P C -0.461 176.800 177.300 -0.065 0.000 1.205 222 P CA -0.136 62.912 63.100 -0.087 0.000 0.771 222 P CB 0.547 32.195 31.700 -0.087 0.000 0.858 223 S N 1.703 117.375 115.700 -0.046 0.000 2.537 223 S HA 0.337 4.702 4.470 -0.176 0.000 0.286 223 S C 1.435 176.016 174.600 -0.031 0.000 1.299 223 S CA 1.026 59.203 58.200 -0.037 0.000 1.067 223 S CB -0.487 62.696 63.200 -0.029 0.000 0.864 223 S HN 0.896 nan 8.310 nan 0.000 0.494 224 G N 2.395 111.176 108.800 -0.031 0.000 2.153 224 G HA2 -0.294 3.561 3.960 -0.176 0.000 0.252 224 G HA3 -0.294 3.561 3.960 -0.176 0.000 0.252 224 G C 0.502 175.389 174.900 -0.022 0.000 0.994 224 G CA 0.429 45.514 45.100 -0.025 0.000 0.698 224 G HN 1.108 nan 8.290 nan 0.000 0.521 225 S N -0.102 115.577 115.700 -0.035 0.000 2.685 225 S HA 0.426 4.791 4.470 -0.176 0.000 0.240 225 S C 1.109 175.686 174.600 -0.038 0.000 0.967 225 S CA 0.738 58.917 58.200 -0.034 0.000 1.009 225 S CB -0.137 63.022 63.200 -0.068 0.000 0.776 225 S HN 1.325 nan 8.310 nan 0.000 0.467 226 T N -1.834 112.701 114.554 -0.032 0.000 2.732 226 T HA 0.633 4.877 4.350 -0.176 0.000 0.287 226 T C 1.376 176.065 174.700 -0.019 0.000 0.993 226 T CA -0.031 62.050 62.100 -0.032 0.000 0.966 226 T CB 0.100 68.948 68.868 -0.032 0.000 1.047 226 T HN 1.116 nan 8.240 nan 0.000 0.527 227 G N 1.887 110.676 108.800 -0.019 0.000 2.591 227 G HA2 -0.425 3.430 3.960 -0.176 0.000 0.298 227 G HA3 -0.425 3.430 3.960 -0.176 0.000 0.298 227 G C 0.938 175.844 174.900 0.008 0.000 1.195 227 G CA 1.071 46.163 45.100 -0.014 0.000 0.989 227 G HN 1.238 nan 8.290 nan 0.000 0.551 228 R N 0.890 121.402 120.500 0.020 0.000 2.241 228 R HA 0.185 4.419 4.340 -0.176 0.000 0.224 228 R C 2.347 178.691 176.300 0.074 0.000 1.101 228 R CA 1.834 57.968 56.100 0.057 0.000 0.995 228 R CB -0.397 29.940 30.300 0.063 0.000 0.870 228 R HN 0.507 nan 8.270 nan 0.000 0.463 229 L N 1.312 122.574 121.223 0.064 0.000 2.599 229 L HA 0.164 4.399 4.340 -0.176 0.000 0.230 229 L C 0.675 177.595 176.870 0.084 0.000 1.141 229 L CA 0.036 54.943 54.840 0.112 0.000 0.877 229 L CB -0.248 41.864 42.059 0.089 0.000 1.009 229 L HN 0.215 nan 8.230 nan 0.000 0.447 230 L N 0.295 121.533 121.223 0.026 0.000 4.269 230 L HA -0.330 3.905 4.340 -0.176 0.000 0.431 230 L C 1.241 178.026 176.870 -0.141 0.000 1.139 230 L CA 0.463 55.281 54.840 -0.037 0.000 0.982 230 L CB -2.486 39.569 42.059 -0.006 0.000 1.915 230 L HN 0.568 nan 8.230 nan 0.000 1.015 231 G N -1.181 107.530 108.800 -0.148 0.000 2.155 231 G HA2 -0.324 3.530 3.960 -0.176 0.000 0.257 231 G HA3 -0.324 3.530 3.960 -0.176 0.000 0.257 231 G C 0.634 175.304 174.900 -0.383 0.000 0.983 231 G CA 0.589 45.556 45.100 -0.221 0.000 0.676 231 G HN 0.437 nan 8.290 nan 0.000 0.528 232 L N -2.268 118.677 121.223 -0.463 0.000 2.526 232 L HA 0.467 4.702 4.340 -0.176 0.000 0.210 232 L C 0.772 177.141 176.870 -0.835 0.000 1.048 232 L CA 0.115 54.458 54.840 -0.828 0.000 0.852 232 L CB 0.133 41.485 42.059 -1.178 0.000 1.128 232 L HN 0.109 nan 8.230 nan 0.000 0.482 233 F N 0.650 120.520 119.950 -0.134 0.000 2.450 233 F HA 0.376 4.797 4.527 -0.176 0.000 0.332 233 F C -1.508 174.247 175.800 -0.075 0.000 1.093 233 F CA -2.287 55.658 58.000 -0.091 0.000 1.003 233 F CB 0.409 39.369 39.000 -0.066 0.000 1.151 233 F HN -0.261 nan 8.300 nan 0.000 0.474 234 P HA -0.014 nan 4.420 nan 0.000 0.224 234 P C -0.662 176.669 177.300 0.051 0.000 1.157 234 P CA 1.078 64.206 63.100 0.047 0.000 0.799 234 P CB 0.278 31.996 31.700 0.029 0.000 0.809 235 D N -2.048 118.396 120.400 0.073 0.000 2.664 235 D HA 0.445 4.980 4.640 -0.176 0.000 0.292 235 D C -0.349 175.958 176.300 0.011 0.000 1.214 235 D CA -1.015 53.005 54.000 0.033 0.000 0.932 235 D CB 0.058 40.866 40.800 0.012 0.000 1.420 235 D HN -0.149 nan 8.370 nan 0.000 0.471 236 A N -0.188 122.620 122.820 -0.020 0.000 2.411 236 A HA 0.238 4.452 4.320 -0.176 0.000 0.251 236 A C 0.068 177.598 177.584 -0.090 0.000 1.317 236 A CA -0.374 51.626 52.037 -0.062 0.000 0.904 236 A CB -1.411 17.567 19.000 -0.036 0.000 0.993 236 A HN 0.474 nan 8.150 nan 0.000 0.504 237 N N 0.000 118.652 118.700 -0.080 0.000 1.763 237 N HA 0.000 4.634 4.740 -0.176 0.000 0.220 237 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 237 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667