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 1jui_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 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 D N 0.943 121.344 120.400 0.003 0.000 2.198 2 D HA 0.574 5.214 4.640 0.000 0.000 0.247 2 D C -1.004 175.311 176.300 0.026 0.000 1.010 2 D CA 0.130 54.131 54.000 0.001 0.000 0.880 2 D CB 1.665 42.439 40.800 -0.043 0.000 1.209 2 D HN 0.320 nan 8.370 nan 0.000 0.451 3 T N 2.137 116.717 114.554 0.042 0.000 2.743 3 T HA 0.400 4.750 4.350 0.000 0.000 0.292 3 T C 0.159 174.896 174.700 0.063 0.000 0.972 3 T CA -0.517 61.624 62.100 0.068 0.000 0.967 3 T CB 0.417 69.335 68.868 0.084 0.000 0.926 3 T HN 0.141 nan 8.240 nan 0.000 0.459 4 I N 3.366 123.980 120.570 0.075 0.000 2.646 4 I HA 0.600 4.770 4.170 0.000 0.000 0.299 4 I C -0.382 175.809 176.117 0.123 0.000 1.036 4 I CA -1.087 60.247 61.300 0.057 0.000 1.074 4 I CB 2.054 39.986 38.000 -0.113 0.000 1.258 4 I HN 0.274 nan 8.210 nan 0.000 0.430 5 V N 3.657 123.639 119.914 0.112 0.000 2.569 5 V HA 0.841 4.961 4.120 0.000 0.000 0.301 5 V C -0.322 175.856 176.094 0.140 0.000 1.044 5 V CA -0.443 61.939 62.300 0.135 0.000 0.874 5 V CB 1.824 33.715 31.823 0.113 0.000 1.002 5 V HN 0.962 nan 8.190 nan 0.000 0.424 6 A N 4.104 127.033 122.820 0.182 0.000 2.572 6 A HA 0.914 5.234 4.320 0.000 0.000 0.295 6 A C -1.500 176.216 177.584 0.219 0.000 1.072 6 A CA -0.595 51.557 52.037 0.192 0.000 0.691 6 A CB 2.277 21.368 19.000 0.151 0.000 1.291 6 A HN 0.664 nan 8.150 nan 0.000 0.404 7 V N 2.559 122.635 119.914 0.270 0.000 2.334 7 V HA 0.383 4.503 4.120 0.000 0.000 0.281 7 V C -0.099 176.097 176.094 0.169 0.000 1.016 7 V CA -0.336 62.102 62.300 0.230 0.000 0.832 7 V CB 0.987 32.990 31.823 0.299 0.000 0.999 7 V HN 0.982 nan 8.190 nan 0.000 0.439 8 E N 5.213 125.465 120.200 0.086 0.000 2.214 8 E HA 0.644 4.994 4.350 0.000 0.000 0.274 8 E C -1.295 175.247 176.600 -0.098 0.000 0.977 8 E CA -0.988 55.424 56.400 0.021 0.000 0.827 8 E CB 1.886 31.607 29.700 0.035 0.000 1.130 8 E HN 0.336 nan 8.360 nan 0.000 0.394 9 L N 2.977 124.112 121.223 -0.147 0.000 2.426 9 L HA 0.211 4.551 4.340 0.000 0.000 0.255 9 L C -0.581 176.285 176.870 -0.006 0.000 1.080 9 L CA -0.321 54.333 54.840 -0.311 0.000 0.960 9 L CB 0.523 42.246 42.059 -0.559 0.000 1.326 9 L HN 0.615 nan 8.230 nan 0.000 0.441 10 D N 0.689 121.049 120.400 -0.067 0.000 2.344 10 D HA 0.055 4.695 4.640 0.000 0.000 0.253 10 D C 1.323 177.724 176.300 0.168 0.000 1.255 10 D CA 0.210 54.175 54.000 -0.059 0.000 0.894 10 D CB 1.229 41.745 40.800 -0.474 0.000 1.067 10 D HN 0.586 nan 8.370 nan 0.000 0.492 11 T N 1.321 116.031 114.554 0.260 0.000 3.043 11 T HA -0.050 4.300 4.350 0.000 0.000 0.263 11 T C 0.724 175.611 174.700 0.313 0.000 1.094 11 T CA 0.331 62.600 62.100 0.282 0.000 1.127 11 T CB -0.043 68.977 68.868 0.253 0.000 0.905 11 T HN 0.339 nan 8.240 nan 0.000 0.490 12 Y N 3.676 124.051 120.300 0.125 0.000 2.341 12 Y HA 0.483 5.033 4.550 0.000 0.000 0.338 12 Y C -2.802 173.109 175.900 0.018 0.000 0.965 12 Y CA -3.181 54.914 58.100 -0.007 0.000 1.108 12 Y CB 2.100 40.555 38.460 -0.009 0.000 1.180 12 Y HN -0.074 nan 8.280 nan 0.000 0.458 13 P HA 0.144 nan 4.420 nan 0.000 0.279 13 P C -1.377 175.889 177.300 -0.057 0.000 1.318 13 P CA 0.051 63.034 63.100 -0.195 0.000 0.819 13 P CB 0.162 31.660 31.700 -0.338 0.000 0.927 14 N N 1.904 120.677 118.700 0.121 0.000 3.234 14 N HA 0.047 4.787 4.740 0.000 0.000 0.272 14 N C 1.561 177.089 175.510 0.030 0.000 1.254 14 N CA -0.196 52.941 53.050 0.144 0.000 1.087 14 N CB 0.304 38.887 38.487 0.159 0.000 1.356 14 N HN 0.387 nan 8.380 nan 0.000 0.511 15 T N -2.128 112.414 114.554 -0.020 0.000 2.869 15 T HA -0.237 4.113 4.350 0.000 0.000 0.270 15 T C 1.308 175.990 174.700 -0.030 0.000 1.082 15 T CA 1.163 63.229 62.100 -0.057 0.000 1.123 15 T CB -0.146 68.680 68.868 -0.070 0.000 0.856 15 T HN 0.425 nan 8.240 nan 0.000 0.499 16 D N 2.131 122.531 120.400 -0.001 0.000 2.392 16 D HA -0.067 4.573 4.640 0.000 0.000 0.228 16 D C 1.563 177.857 176.300 -0.011 0.000 1.003 16 D CA 0.720 54.719 54.000 -0.001 0.000 0.917 16 D CB -0.364 40.445 40.800 0.014 0.000 0.890 16 D HN 0.818 nan 8.370 nan 0.000 0.532 17 I N -6.028 114.532 120.570 -0.016 0.000 3.820 17 I HA 0.529 4.699 4.170 0.000 0.000 0.323 17 I C 0.960 177.050 176.117 -0.045 0.000 1.482 17 I CA -0.250 61.033 61.300 -0.028 0.000 1.048 17 I CB 1.097 39.084 38.000 -0.021 0.000 1.436 17 I HN -0.002 nan 8.210 nan 0.000 0.575 18 G N 0.844 109.611 108.800 -0.055 0.000 2.238 18 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 18 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 18 G C -0.283 174.548 174.900 -0.115 0.000 0.996 18 G CA -0.023 45.031 45.100 -0.076 0.000 0.632 18 G HN 0.434 nan 8.290 nan 0.000 0.503 19 D N 3.563 123.899 120.400 -0.107 0.000 2.487 19 D HA 0.381 5.021 4.640 0.000 0.000 0.243 19 D C -1.346 174.722 176.300 -0.388 0.000 1.154 19 D CA -0.464 53.411 54.000 -0.208 0.000 0.876 19 D CB 1.177 41.947 40.800 -0.051 0.000 1.161 19 D HN 0.295 nan 8.370 nan 0.000 0.478 20 P HA -0.004 nan 4.420 nan 0.000 0.269 20 P C -0.293 176.517 177.300 -0.817 0.000 1.215 20 P CA -0.398 62.254 63.100 -0.747 0.000 0.780 20 P CB 0.482 31.578 31.700 -1.006 0.000 0.898 21 S N 1.982 117.334 115.700 -0.581 0.000 4.175 21 S HA 0.325 4.795 4.470 0.000 0.000 0.193 21 S C -0.297 174.194 174.600 -0.182 0.000 1.373 21 S CA -0.325 57.682 58.200 -0.323 0.000 0.908 21 S CB -1.658 61.468 63.200 -0.124 0.000 1.547 21 S HN 0.504 nan 8.310 nan 0.000 0.440 22 Y N -4.140 116.123 120.300 -0.061 0.000 2.823 22 Y HA 0.525 5.075 4.550 0.000 0.000 0.377 22 Y C -3.672 172.330 175.900 0.169 0.000 1.158 22 Y CA -2.539 55.570 58.100 0.015 0.000 1.269 22 Y CB -0.375 38.099 38.460 0.023 0.000 1.444 22 Y HN 0.052 nan 8.280 nan 0.000 0.497 23 P HA 0.190 nan 4.420 nan 0.000 0.265 23 P C -0.724 176.998 177.300 0.702 0.000 1.193 23 P CA 0.945 64.303 63.100 0.431 0.000 0.765 23 P CB 0.228 32.005 31.700 0.129 0.000 0.823 24 H N 1.415 120.793 119.070 0.512 0.000 2.948 24 H HA 0.583 5.139 4.556 0.000 0.000 0.315 24 H C -0.908 174.646 175.328 0.377 0.000 1.360 24 H CA -1.164 55.186 56.048 0.504 0.000 1.125 24 H CB 0.547 30.508 29.762 0.332 0.000 1.844 24 H HN 0.269 nan 8.280 nan 0.000 0.529 25 I N -0.825 119.874 120.570 0.214 0.000 2.530 25 I HA 0.883 5.053 4.170 0.000 0.000 0.297 25 I C -0.125 176.046 176.117 0.090 0.000 1.011 25 I CA -0.858 60.419 61.300 -0.039 0.000 1.107 25 I CB 2.209 40.103 38.000 -0.177 0.000 1.285 25 I HN 0.805 nan 8.210 nan 0.000 0.436 26 G N 5.024 113.854 108.800 0.050 0.000 2.695 26 G HA2 0.706 4.666 3.960 0.000 0.000 0.290 26 G HA3 0.706 4.666 3.960 0.000 0.000 0.290 26 G C -1.500 173.442 174.900 0.070 0.000 1.410 26 G CA -0.847 44.310 45.100 0.096 0.000 0.844 26 G HN 0.624 nan 8.290 nan 0.000 0.478 27 I N 1.507 122.101 120.570 0.040 0.000 2.355 27 I HA 0.283 4.453 4.170 0.000 0.000 0.288 27 I C -1.104 175.001 176.117 -0.020 0.000 0.999 27 I CA -0.762 60.560 61.300 0.037 0.000 1.163 27 I CB 1.847 39.865 38.000 0.030 0.000 1.316 27 I HN 0.231 nan 8.210 nan 0.000 0.454 28 D N 7.812 128.248 120.400 0.061 0.000 2.278 28 D HA 0.445 5.085 4.640 0.000 0.000 0.245 28 D C -0.341 176.019 176.300 0.101 0.000 1.052 28 D CA -0.245 53.789 54.000 0.058 0.000 0.834 28 D CB 2.707 43.610 40.800 0.173 0.000 1.194 28 D HN 0.168 nan 8.370 nan 0.000 0.481 29 I N 2.090 122.686 120.570 0.043 0.000 2.464 29 I HA 0.116 4.286 4.170 0.000 0.000 0.277 29 I C 0.505 176.677 176.117 0.091 0.000 1.040 29 I CA -0.549 60.804 61.300 0.089 0.000 1.153 29 I CB 0.564 38.611 38.000 0.079 0.000 1.274 29 I HN 0.467 nan 8.210 nan 0.000 0.469 30 K N 1.620 122.131 120.400 0.184 0.000 3.274 30 K HA -0.185 4.135 4.320 0.000 0.000 0.300 30 K C 0.195 176.850 176.600 0.092 0.000 1.230 30 K CA 0.920 57.326 56.287 0.197 0.000 0.884 30 K CB -1.085 31.479 32.500 0.108 0.000 1.242 30 K HN 0.589 nan 8.250 nan 0.000 0.467 31 S N -0.805 114.815 115.700 -0.134 0.000 2.542 31 S HA 0.275 4.745 4.470 0.000 0.000 0.276 31 S C 0.137 174.052 174.600 -1.142 0.000 1.148 31 S CA -0.364 57.449 58.200 -0.644 0.000 0.886 31 S CB 2.175 65.196 63.200 -0.298 0.000 1.109 31 S HN 0.155 nan 8.310 nan 0.000 0.458 32 V N 4.369 123.358 119.914 -1.541 0.000 3.241 32 V HA 0.196 4.316 4.120 0.000 0.000 0.269 32 V C 1.019 176.897 176.094 -0.360 0.000 1.151 32 V CA 1.324 63.064 62.300 -0.932 0.000 1.158 32 V CB -0.625 30.887 31.823 -0.518 0.000 0.764 32 V HN 0.696 nan 8.190 nan 0.000 0.508 33 R N 1.432 121.738 120.500 -0.323 0.000 2.891 33 R HA 0.256 4.596 4.340 0.000 0.000 0.248 33 R C 0.527 176.741 176.300 -0.144 0.000 1.439 33 R CA -0.083 55.913 56.100 -0.174 0.000 1.288 33 R CB 0.172 30.383 30.300 -0.148 0.000 1.212 33 R HN 0.388 nan 8.270 nan 0.000 0.605 34 S N 2.419 118.061 115.700 -0.097 0.000 2.715 34 S HA -0.093 4.377 4.470 0.000 0.000 0.318 34 S C 1.201 175.720 174.600 -0.135 0.000 1.242 34 S CA 0.153 58.303 58.200 -0.083 0.000 1.044 34 S CB 0.492 63.693 63.200 0.001 0.000 0.760 34 S HN 0.445 nan 8.310 nan 0.000 0.501 35 K N 1.548 121.803 120.400 -0.241 0.000 2.296 35 K HA 0.113 4.433 4.320 0.000 0.000 0.200 35 K C 0.532 176.945 176.600 -0.312 0.000 1.048 35 K CA 0.858 56.920 56.287 -0.376 0.000 0.966 35 K CB -0.011 31.980 32.500 -0.849 0.000 0.754 35 K HN 0.594 nan 8.250 nan 0.000 0.466 36 K N 0.178 120.451 120.400 -0.212 0.000 2.583 36 K HA 0.107 4.427 4.320 0.000 0.000 0.260 36 K C -1.263 175.351 176.600 0.022 0.000 0.931 36 K CA -0.250 56.002 56.287 -0.057 0.000 0.849 36 K CB 1.490 33.990 32.500 0.000 0.000 1.347 36 K HN 0.018 nan 8.250 nan 0.000 0.425 37 T N -0.451 114.149 114.554 0.075 0.000 2.858 37 T HA 0.952 5.302 4.350 0.000 0.000 0.285 37 T C -1.010 173.799 174.700 0.182 0.000 1.052 37 T CA -0.807 61.385 62.100 0.153 0.000 1.009 37 T CB 1.892 70.857 68.868 0.161 0.000 1.241 37 T HN 0.668 nan 8.240 nan 0.000 0.542 38 A N 0.741 123.718 122.820 0.262 0.000 2.566 38 A HA 0.686 5.006 4.320 0.000 0.000 0.297 38 A C -0.546 177.263 177.584 0.376 0.000 1.059 38 A CA -1.004 51.185 52.037 0.254 0.000 0.691 38 A CB 1.392 20.497 19.000 0.175 0.000 1.282 38 A HN 1.093 nan 8.150 nan 0.000 0.401 39 K N 0.772 121.348 120.400 0.295 0.000 2.485 39 K HA 0.212 4.532 4.320 0.000 0.000 0.277 39 K C -1.006 175.807 176.600 0.355 0.000 0.990 39 K CA 0.318 56.743 56.287 0.230 0.000 0.994 39 K CB 0.423 32.788 32.500 -0.224 0.000 0.906 39 K HN 0.694 nan 8.250 nan 0.000 0.488 40 W N 5.305 126.717 121.300 0.187 0.000 2.756 40 W HA 0.327 4.987 4.660 0.000 0.000 0.333 40 W C -1.350 175.266 176.519 0.162 0.000 1.025 40 W CA -1.095 56.352 57.345 0.170 0.000 1.246 40 W CB 0.783 30.353 29.460 0.184 0.000 1.358 40 W HN 0.510 nan 8.180 nan 0.000 0.444 41 N N 6.897 125.619 118.700 0.037 0.000 3.050 41 N HA 0.017 4.757 4.740 0.000 0.000 0.289 41 N C 0.584 175.848 175.510 -0.410 0.000 1.209 41 N CA 0.037 52.994 53.050 -0.156 0.000 1.154 41 N CB 0.110 38.589 38.487 -0.014 0.000 1.444 41 N HN 0.465 nan 8.380 nan 0.000 0.529 42 M N 0.993 120.024 119.600 -0.948 0.000 2.246 42 M HA -0.071 4.409 4.480 0.000 0.000 0.327 42 M C -0.374 175.642 176.300 -0.474 0.000 1.090 42 M CA 0.905 55.606 55.300 -0.998 0.000 1.087 42 M CB 0.300 32.146 32.600 -1.256 0.000 1.587 42 M HN 0.334 nan 8.290 nan 0.000 0.444 43 Q N 3.829 123.361 119.800 -0.446 0.000 2.394 43 Q HA 0.241 4.581 4.340 0.000 0.000 0.261 43 Q C -0.984 174.860 176.000 -0.261 0.000 1.023 43 Q CA -0.539 54.958 55.803 -0.510 0.000 0.720 43 Q CB 0.842 29.017 28.738 -0.938 0.000 1.241 43 Q HN 0.674 nan 8.270 nan 0.000 0.483 44 N N 0.896 119.495 118.700 -0.169 0.000 2.359 44 N HA 0.044 4.784 4.740 0.000 0.000 0.261 44 N C 1.095 176.580 175.510 -0.042 0.000 1.267 44 N CA 2.095 55.102 53.050 -0.071 0.000 0.864 44 N CB 0.310 38.744 38.487 -0.088 0.000 1.063 44 N HN 0.836 nan 8.380 nan 0.000 0.474 45 G N 2.070 110.887 108.800 0.029 0.000 2.205 45 G HA2 -0.256 3.704 3.960 0.000 0.000 0.261 45 G HA3 -0.256 3.704 3.960 0.000 0.000 0.261 45 G C -0.344 174.584 174.900 0.047 0.000 0.980 45 G CA 0.228 45.350 45.100 0.037 0.000 0.632 45 G HN 0.578 nan 8.290 nan 0.000 0.533 46 K N 0.721 121.145 120.400 0.039 0.000 2.130 46 K HA 0.624 4.944 4.320 0.000 0.000 0.268 46 K C 0.299 177.041 176.600 0.236 0.000 0.983 46 K CA -0.768 55.560 56.287 0.069 0.000 0.893 46 K CB 2.384 34.818 32.500 -0.111 0.000 1.066 46 K HN 0.093 nan 8.250 nan 0.000 0.450 47 V N 2.172 122.180 119.914 0.157 0.000 2.508 47 V HA 0.264 4.384 4.120 0.000 0.000 0.281 47 V C 0.922 176.994 176.094 -0.037 0.000 1.041 47 V CA 0.064 62.396 62.300 0.054 0.000 1.016 47 V CB 0.908 32.741 31.823 0.016 0.000 0.984 47 V HN 0.906 nan 8.190 nan 0.000 0.478 48 G N 3.497 111.963 108.800 -0.557 0.000 2.735 48 G HA2 0.717 4.677 3.960 0.000 0.000 0.301 48 G HA3 0.717 4.677 3.960 0.000 0.000 0.301 48 G C -0.802 173.421 174.900 -1.128 0.000 1.279 48 G CA -0.484 43.973 45.100 -1.072 0.000 1.019 48 G HN 0.577 nan 8.290 nan 0.000 0.497 49 T N -0.274 113.830 114.554 -0.751 0.000 2.886 49 T HA 0.678 5.028 4.350 0.000 0.000 0.292 49 T C -0.440 174.099 174.700 -0.268 0.000 1.012 49 T CA -0.117 61.725 62.100 -0.430 0.000 0.982 49 T CB 1.700 70.415 68.868 -0.255 0.000 1.018 49 T HN 0.986 nan 8.240 nan 0.000 0.451 50 A N 2.282 124.881 122.820 -0.368 0.000 2.355 50 A HA 0.753 5.073 4.320 0.000 0.000 0.317 50 A C -1.312 176.134 177.584 -0.230 0.000 1.094 50 A CA -0.543 51.239 52.037 -0.424 0.000 0.764 50 A CB 0.861 19.272 19.000 -0.981 0.000 1.230 50 A HN 0.883 nan 8.150 nan 0.000 0.448 51 H N 1.301 120.247 119.070 -0.206 0.000 2.906 51 H HA 0.622 5.178 4.556 0.000 0.000 0.324 51 H C -1.491 173.799 175.328 -0.064 0.000 0.973 51 H CA -0.397 55.586 56.048 -0.110 0.000 1.321 51 H CB 0.757 30.466 29.762 -0.088 0.000 1.535 51 H HN 0.490 nan 8.280 nan 0.000 0.518 52 I N 6.348 126.807 120.570 -0.185 0.000 2.404 52 I HA 0.365 4.535 4.170 0.000 0.000 0.293 52 I C -0.285 175.731 176.117 -0.169 0.000 0.992 52 I CA -0.553 60.694 61.300 -0.088 0.000 1.149 52 I CB 1.286 39.284 38.000 -0.003 0.000 1.315 52 I HN 0.518 nan 8.210 nan 0.000 0.446 53 I N 3.049 123.536 120.570 -0.139 0.000 2.865 53 I HA 0.699 4.869 4.170 0.000 0.000 0.302 53 I C -1.772 174.194 176.117 -0.252 0.000 1.140 53 I CA -1.036 60.115 61.300 -0.248 0.000 1.021 53 I CB 2.536 40.416 38.000 -0.201 0.000 1.233 53 I HN 0.579 nan 8.210 nan 0.000 0.427 54 Y N 3.993 123.910 120.300 -0.639 0.000 2.521 54 Y HA 0.539 5.089 4.550 0.000 0.000 0.332 54 Y C -1.900 173.740 175.900 -0.435 0.000 1.121 54 Y CA -0.675 57.078 58.100 -0.579 0.000 1.037 54 Y CB 1.926 39.839 38.460 -0.912 0.000 1.330 54 Y HN 0.937 nan 8.280 nan 0.000 0.452 55 N N 0.687 118.789 118.700 -0.996 0.000 2.264 55 N HA 0.315 5.055 4.740 0.000 0.000 0.288 55 N C -0.369 174.682 175.510 -0.766 0.000 1.094 55 N CA -0.218 52.444 53.050 -0.646 0.000 0.817 55 N CB 1.930 40.201 38.487 -0.360 0.000 1.604 55 N HN 0.458 nan 8.380 nan 0.000 0.473 56 S N 0.530 116.000 115.700 -0.384 0.000 2.507 56 S HA -0.089 4.381 4.470 0.000 0.000 0.235 56 S C 1.247 175.734 174.600 -0.188 0.000 0.988 56 S CA 0.792 58.861 58.200 -0.219 0.000 0.944 56 S CB -0.497 62.681 63.200 -0.035 0.000 0.762 56 S HN 0.385 nan 8.310 nan 0.000 0.526 57 V N 2.463 122.258 119.914 -0.199 0.000 2.283 57 V HA -0.099 4.021 4.120 0.000 0.000 0.243 57 V C 2.273 178.277 176.094 -0.150 0.000 1.039 57 V CA 2.068 64.282 62.300 -0.144 0.000 1.016 57 V CB -0.592 31.155 31.823 -0.127 0.000 0.650 57 V HN 0.502 nan 8.190 nan 0.000 0.449 58 D N -0.586 119.695 120.400 -0.199 0.000 2.305 58 D HA 0.016 4.656 4.640 0.000 0.000 0.206 58 D C 0.821 177.012 176.300 -0.181 0.000 0.974 58 D CA 0.174 54.072 54.000 -0.171 0.000 0.871 58 D CB -0.067 40.632 40.800 -0.169 0.000 0.947 58 D HN 0.430 nan 8.370 nan 0.000 0.516 59 K N 0.449 120.683 120.400 -0.277 0.000 3.148 59 K HA -0.247 4.073 4.320 0.000 0.000 0.267 59 K C 0.097 176.665 176.600 -0.054 0.000 0.996 59 K CA 0.305 56.486 56.287 -0.177 0.000 0.737 59 K CB -1.317 31.154 32.500 -0.049 0.000 1.308 59 K HN 0.175 nan 8.250 nan 0.000 0.470 60 R N 1.045 121.453 120.500 -0.154 0.000 2.502 60 R HA 0.394 4.734 4.340 0.000 0.000 0.300 60 R C -1.391 174.988 176.300 0.131 0.000 0.984 60 R CA -0.944 55.162 56.100 0.010 0.000 0.882 60 R CB 1.023 31.294 30.300 -0.048 0.000 1.180 60 R HN 0.119 nan 8.270 nan 0.000 0.444 61 L N 3.400 124.810 121.223 0.310 0.000 2.265 61 L HA 0.539 4.879 4.340 0.000 0.000 0.288 61 L C -1.152 175.834 176.870 0.194 0.000 1.058 61 L CA 0.540 55.578 54.840 0.330 0.000 0.809 61 L CB 1.520 43.776 42.059 0.329 0.000 1.179 61 L HN 0.761 nan 8.230 nan 0.000 0.429 62 S N 3.403 119.175 115.700 0.120 0.000 2.568 62 S HA 0.969 5.439 4.470 0.000 0.000 0.293 62 S C -0.873 173.771 174.600 0.073 0.000 1.089 62 S CA -0.418 57.835 58.200 0.088 0.000 0.945 62 S CB 1.868 65.095 63.200 0.045 0.000 1.077 62 S HN 0.920 nan 8.310 nan 0.000 0.485 63 A N 1.434 124.295 122.820 0.069 0.000 2.449 63 A HA 0.830 5.150 4.320 0.000 0.000 0.302 63 A C -1.431 176.169 177.584 0.026 0.000 1.048 63 A CA -0.672 51.394 52.037 0.047 0.000 0.708 63 A CB 1.267 20.299 19.000 0.053 0.000 1.274 63 A HN 0.636 nan 8.150 nan 0.000 0.410 64 V N 1.339 121.264 119.914 0.018 0.000 2.638 64 V HA 0.657 4.777 4.120 0.000 0.000 0.306 64 V C -0.700 175.357 176.094 -0.061 0.000 1.052 64 V CA -0.621 61.678 62.300 -0.002 0.000 0.885 64 V CB 1.566 33.404 31.823 0.024 0.000 0.999 64 V HN 0.724 nan 8.190 nan 0.000 0.424 65 V N 3.637 123.491 119.914 -0.100 0.000 2.525 65 V HA 0.843 4.963 4.120 0.000 0.000 0.299 65 V C -0.142 175.908 176.094 -0.073 0.000 1.034 65 V CA -0.186 62.016 62.300 -0.164 0.000 0.863 65 V CB 1.905 33.488 31.823 -0.401 0.000 0.999 65 V HN 1.102 nan 8.190 nan 0.000 0.423 66 S N 3.976 119.608 115.700 -0.112 0.000 2.607 66 S HA 0.843 5.313 4.470 0.000 0.000 0.273 66 S C -1.695 172.791 174.600 -0.191 0.000 1.148 66 S CA -0.778 57.395 58.200 -0.045 0.000 0.833 66 S CB 1.979 65.177 63.200 -0.003 0.000 1.130 66 S HN 0.386 nan 8.310 nan 0.000 0.470 67 Y N 0.291 120.643 120.300 0.086 0.000 2.485 67 Y HA 0.596 5.146 4.550 0.000 0.000 0.345 67 Y C -2.509 173.399 175.900 0.013 0.000 0.998 67 Y CA -2.123 56.002 58.100 0.042 0.000 1.059 67 Y CB 1.377 39.882 38.460 0.074 0.000 1.234 67 Y HN 0.494 nan 8.280 nan 0.000 0.461 68 P HA -0.030 nan 4.420 nan 0.000 0.263 68 P C -0.568 176.777 177.300 0.076 0.000 1.175 68 P CA 0.667 63.815 63.100 0.080 0.000 0.761 68 P CB 0.228 31.963 31.700 0.058 0.000 0.794 69 N N -0.425 118.304 118.700 0.048 0.000 2.716 69 N HA -0.148 4.592 4.740 0.000 0.000 0.250 69 N C -0.370 175.169 175.510 0.049 0.000 1.033 69 N CA 1.419 54.492 53.050 0.038 0.000 0.727 69 N CB -1.333 37.169 38.487 0.024 0.000 0.950 69 N HN 0.544 nan 8.380 nan 0.000 0.541 70 A N -1.134 121.731 122.820 0.075 0.000 2.564 70 A HA 0.698 5.018 4.320 0.000 0.000 0.288 70 A C -0.856 176.786 177.584 0.096 0.000 1.164 70 A CA -0.740 51.352 52.037 0.091 0.000 0.712 70 A CB 1.215 20.303 19.000 0.146 0.000 1.303 70 A HN 0.085 nan 8.150 nan 0.000 0.418 71 D N 0.008 120.469 120.400 0.102 0.000 2.383 71 D HA 0.598 5.238 4.640 0.000 0.000 0.248 71 D C 0.115 176.494 176.300 0.132 0.000 1.170 71 D CA 0.645 54.701 54.000 0.094 0.000 0.977 71 D CB 0.991 41.838 40.800 0.078 0.000 1.120 71 D HN 0.407 nan 8.370 nan 0.000 0.481 72 S N -0.391 115.370 115.700 0.102 0.000 2.638 72 S HA 0.791 5.261 4.470 0.000 0.000 0.298 72 S C -0.748 173.923 174.600 0.119 0.000 1.111 72 S CA -0.832 57.431 58.200 0.104 0.000 1.027 72 S CB 1.786 65.016 63.200 0.050 0.000 1.064 72 S HN 0.506 nan 8.310 nan 0.000 0.525 73 A N 1.555 124.448 122.820 0.121 0.000 2.331 73 A HA 0.766 5.086 4.320 0.000 0.000 0.320 73 A C -0.283 177.335 177.584 0.058 0.000 1.138 73 A CA -0.559 51.551 52.037 0.123 0.000 0.790 73 A CB 0.825 19.938 19.000 0.189 0.000 1.206 73 A HN 0.623 nan 8.150 nan 0.000 0.470 74 T N 0.824 115.417 114.554 0.065 0.000 2.907 74 T HA 0.678 5.028 4.350 0.000 0.000 0.292 74 T C -1.232 173.508 174.700 0.068 0.000 1.043 74 T CA -0.497 61.635 62.100 0.052 0.000 1.003 74 T CB 1.683 70.580 68.868 0.048 0.000 1.084 74 T HN 1.179 nan 8.240 nan 0.000 0.483 75 V N 1.767 121.723 119.914 0.069 0.000 2.852 75 V HA 0.689 4.809 4.120 0.000 0.000 0.300 75 V C -1.382 174.776 176.094 0.106 0.000 1.205 75 V CA -0.293 62.062 62.300 0.092 0.000 0.940 75 V CB 2.255 34.134 31.823 0.094 0.000 1.047 75 V HN 0.982 nan 8.190 nan 0.000 0.429 76 S N 5.075 120.852 115.700 0.128 0.000 2.632 76 S HA 0.892 5.362 4.470 0.000 0.000 0.289 76 S C -1.828 172.923 174.600 0.251 0.000 1.115 76 S CA -0.560 57.731 58.200 0.151 0.000 0.889 76 S CB 2.099 65.356 63.200 0.096 0.000 1.116 76 S HN 0.920 nan 8.310 nan 0.000 0.486 77 Y N 0.941 121.284 120.300 0.072 0.000 2.436 77 Y HA 0.260 4.810 4.550 0.000 0.000 0.327 77 Y C -1.849 174.100 175.900 0.081 0.000 1.138 77 Y CA -0.865 57.278 58.100 0.072 0.000 1.042 77 Y CB 1.167 39.676 38.460 0.081 0.000 1.302 77 Y HN 0.605 nan 8.280 nan 0.000 0.439 78 D N 5.101 125.211 120.400 -0.484 0.000 2.339 78 D HA 0.387 5.027 4.640 0.000 0.000 0.256 78 D C -0.947 175.078 176.300 -0.459 0.000 1.214 78 D CA 0.546 54.336 54.000 -0.350 0.000 0.877 78 D CB 1.851 42.481 40.800 -0.284 0.000 1.111 78 D HN 0.348 nan 8.370 nan 0.000 0.478 79 V N 2.241 122.096 119.914 -0.098 0.000 2.891 79 V HA 0.157 4.277 4.120 0.000 0.000 0.304 79 V C -1.694 174.469 176.094 0.115 0.000 1.171 79 V CA -0.877 61.431 62.300 0.014 0.000 0.943 79 V CB 2.635 34.568 31.823 0.183 0.000 1.037 79 V HN 0.317 nan 8.190 nan 0.000 0.427 80 D N 4.882 125.312 120.400 0.051 0.000 2.456 80 D HA 0.361 5.001 4.640 0.000 0.000 0.219 80 D C 1.221 177.513 176.300 -0.013 0.000 1.126 80 D CA -0.178 53.847 54.000 0.041 0.000 0.890 80 D CB 0.917 41.700 40.800 -0.029 0.000 1.025 80 D HN 0.560 nan 8.370 nan 0.000 0.511 81 L N 2.350 123.581 121.223 0.013 0.000 2.349 81 L HA -0.114 4.226 4.340 0.000 0.000 0.220 81 L C 1.313 178.004 176.870 -0.298 0.000 1.130 81 L CA 0.639 55.420 54.840 -0.097 0.000 0.791 81 L CB -0.190 41.784 42.059 -0.143 0.000 0.918 81 L HN 0.450 nan 8.230 nan 0.000 0.444 82 D N 0.582 120.705 120.400 -0.461 0.000 2.144 82 D HA -0.158 4.482 4.640 0.000 0.000 0.199 82 D C 1.112 176.961 176.300 -0.753 0.000 0.984 82 D CA 1.304 54.668 54.000 -1.061 0.000 0.834 82 D CB -0.229 40.115 40.800 -0.761 0.000 0.955 82 D HN 0.401 nan 8.370 nan 0.000 0.465 83 N N -0.557 117.934 118.700 -0.348 0.000 2.295 83 N HA 0.069 4.809 4.740 0.000 0.000 0.221 83 N C 0.686 176.151 175.510 -0.075 0.000 1.129 83 N CA -0.029 52.914 53.050 -0.179 0.000 0.836 83 N CB 1.146 39.566 38.487 -0.110 0.000 1.040 83 N HN -0.028 nan 8.380 nan 0.000 0.494 84 V N -1.175 118.700 119.914 -0.064 0.000 3.165 84 V HA 0.271 4.391 4.120 0.000 0.000 0.231 84 V C 0.234 176.377 176.094 0.082 0.000 1.365 84 V CA 0.248 62.562 62.300 0.023 0.000 1.286 84 V CB 0.549 32.394 31.823 0.036 0.000 1.081 84 V HN 0.058 nan 8.190 nan 0.000 0.477 85 L N 2.390 123.684 121.223 0.119 0.000 2.330 85 L HA 0.538 4.878 4.340 0.000 0.000 0.271 85 L C -2.409 174.761 176.870 0.501 0.000 1.013 85 L CA -1.850 53.140 54.840 0.249 0.000 0.816 85 L CB 2.046 44.255 42.059 0.249 0.000 1.287 85 L HN 0.066 nan 8.230 nan 0.000 0.435 86 P HA 0.060 nan 4.420 nan 0.000 0.274 86 P C -0.270 177.194 177.300 0.273 0.000 1.256 86 P CA -0.395 62.936 63.100 0.384 0.000 0.795 86 P CB 0.557 32.382 31.700 0.209 0.000 1.038 87 E N -0.520 119.510 120.200 -0.283 0.000 2.274 87 E HA -0.102 4.248 4.350 0.000 0.000 0.194 87 E C -0.352 175.924 176.600 -0.539 0.000 0.996 87 E CA 0.705 56.453 56.400 -1.086 0.000 0.840 87 E CB -0.232 28.584 29.700 -1.474 0.000 0.772 87 E HN 0.386 nan 8.360 nan 0.000 0.491 88 W N 1.695 122.904 121.300 -0.152 0.000 2.417 88 W HA 0.408 5.068 4.660 0.000 0.000 0.315 88 W C -0.251 176.249 176.519 -0.032 0.000 1.045 88 W CA -0.777 56.520 57.345 -0.080 0.000 1.221 88 W CB 1.708 31.088 29.460 -0.134 0.000 1.309 88 W HN -0.106 nan 8.180 nan 0.000 0.453 89 V N 0.854 120.868 119.914 0.167 0.000 3.119 89 V HA 0.721 4.841 4.120 0.000 0.000 0.311 89 V C -0.968 175.161 176.094 0.059 0.000 1.259 89 V CA -1.806 60.548 62.300 0.091 0.000 1.067 89 V CB 2.123 33.968 31.823 0.036 0.000 1.123 89 V HN 0.483 nan 8.190 nan 0.000 0.463 90 R N -0.131 120.356 120.500 -0.021 0.000 2.686 90 R HA 0.811 5.151 4.340 0.000 0.000 0.286 90 R C -1.115 175.050 176.300 -0.225 0.000 0.969 90 R CA -0.447 55.611 56.100 -0.070 0.000 0.898 90 R CB 2.212 32.476 30.300 -0.059 0.000 1.183 90 R HN 1.085 nan 8.270 nan 0.000 0.456 91 V N 0.037 119.793 119.914 -0.264 0.000 2.769 91 V HA 1.044 5.164 4.120 0.000 0.000 0.312 91 V C -0.040 175.824 176.094 -0.383 0.000 1.058 91 V CA -0.268 61.748 62.300 -0.473 0.000 0.952 91 V CB 1.573 33.093 31.823 -0.505 0.000 1.019 91 V HN 0.886 nan 8.190 nan 0.000 0.445 92 G N 1.993 110.276 108.800 -0.863 0.000 2.495 92 G HA2 0.581 4.541 3.960 0.000 0.000 0.294 92 G HA3 0.581 4.541 3.960 0.000 0.000 0.294 92 G C -1.968 172.426 174.900 -0.842 0.000 1.397 92 G CA -1.036 43.654 45.100 -0.683 0.000 0.790 92 G HN 0.878 nan 8.290 nan 0.000 0.486 93 L N 0.664 121.567 121.223 -0.533 0.000 2.346 93 L HA 0.782 5.122 4.340 0.000 0.000 0.276 93 L C 0.149 177.004 176.870 -0.025 0.000 1.006 93 L CA -0.853 53.748 54.840 -0.398 0.000 0.817 93 L CB 2.088 43.674 42.059 -0.789 0.000 1.272 93 L HN 0.575 nan 8.230 nan 0.000 0.421 94 S N 1.655 117.351 115.700 -0.008 0.000 2.570 94 S HA 0.963 5.433 4.470 0.000 0.000 0.286 94 S C -1.151 173.380 174.600 -0.115 0.000 1.099 94 S CA -0.146 58.002 58.200 -0.086 0.000 0.913 94 S CB 2.027 65.066 63.200 -0.269 0.000 1.085 94 S HN 0.815 nan 8.310 nan 0.000 0.480 95 A N 1.608 124.363 122.820 -0.108 0.000 2.586 95 A HA 0.922 5.242 4.320 0.000 0.000 0.290 95 A C -0.682 176.868 177.584 -0.057 0.000 1.086 95 A CA -0.165 51.831 52.037 -0.069 0.000 0.665 95 A CB 1.027 19.995 19.000 -0.053 0.000 1.279 95 A HN 1.965 nan 8.150 nan 0.000 0.423 96 S N -1.015 114.670 115.700 -0.025 0.000 2.636 96 S HA 0.884 5.354 4.470 0.000 0.000 0.266 96 S C -0.568 174.036 174.600 0.008 0.000 1.147 96 S CA 0.176 58.364 58.200 -0.020 0.000 0.815 96 S CB 1.110 64.289 63.200 -0.034 0.000 1.119 96 S HN 2.408 nan 8.310 nan 0.000 0.470 97 T N -2.211 112.343 114.554 0.001 0.000 2.865 97 T HA 0.917 5.267 4.350 0.000 0.000 0.294 97 T C 0.390 175.080 174.700 -0.017 0.000 1.119 97 T CA -0.192 61.915 62.100 0.013 0.000 1.007 97 T CB 1.179 70.059 68.868 0.021 0.000 1.225 97 T HN 1.525 nan 8.240 nan 0.000 0.515 98 G N -0.009 108.772 108.800 -0.030 0.000 3.190 98 G HA2 0.418 4.378 3.960 0.000 0.000 0.191 98 G HA3 0.418 4.378 3.960 0.000 0.000 0.191 98 G C 0.337 175.167 174.900 -0.116 0.000 1.523 98 G CA -0.477 44.578 45.100 -0.075 0.000 0.842 98 G HN 0.591 nan 8.290 nan 0.000 0.782 99 L N 0.001 121.099 121.223 -0.207 0.000 2.072 99 L HA 0.260 4.600 4.340 0.000 0.000 0.205 99 L C 0.730 177.368 176.870 -0.387 0.000 1.079 99 L CA 1.203 55.834 54.840 -0.348 0.000 0.752 99 L CB -1.091 40.644 42.059 -0.540 0.000 0.906 99 L HN 0.234 nan 8.230 nan 0.000 0.436 100 Y N 0.854 121.106 120.300 -0.080 0.000 2.376 100 Y HA 0.394 4.944 4.550 0.000 0.000 0.325 100 Y C 0.809 176.708 175.900 -0.001 0.000 1.199 100 Y CA -0.918 57.172 58.100 -0.016 0.000 1.206 100 Y CB 0.826 39.297 38.460 0.018 0.000 1.229 100 Y HN 0.018 nan 8.280 nan 0.000 0.480 101 K N 0.821 121.337 120.400 0.194 0.000 2.409 101 K HA 0.733 5.053 4.320 0.000 0.000 0.252 101 K C -1.504 175.171 176.600 0.125 0.000 1.036 101 K CA -0.897 55.462 56.287 0.121 0.000 0.871 101 K CB 2.879 35.420 32.500 0.069 0.000 1.374 101 K HN 0.864 nan 8.250 nan 0.000 0.459 102 E N -0.876 119.383 120.200 0.099 0.000 2.416 102 E HA 0.243 4.593 4.350 0.000 0.000 0.280 102 E C -1.282 175.370 176.600 0.085 0.000 1.055 102 E CA -1.015 55.444 56.400 0.099 0.000 0.825 102 E CB 1.163 30.934 29.700 0.120 0.000 1.312 102 E HN 0.658 nan 8.360 nan 0.000 0.452 103 T N -0.549 114.059 114.554 0.091 0.000 2.845 103 T HA 0.428 4.778 4.350 0.000 0.000 0.288 103 T C -0.378 174.386 174.700 0.106 0.000 0.980 103 T CA -0.756 61.394 62.100 0.083 0.000 1.071 103 T CB 0.260 69.177 68.868 0.083 0.000 0.941 103 T HN 0.484 nan 8.240 nan 0.000 0.487 104 N N 1.978 120.728 118.700 0.082 0.000 3.012 104 N HA 0.284 5.024 4.740 0.000 0.000 0.270 104 N C -0.934 174.623 175.510 0.078 0.000 1.469 104 N CA -0.551 52.552 53.050 0.090 0.000 0.928 104 N CB 0.962 39.473 38.487 0.040 0.000 1.219 104 N HN 0.623 nan 8.380 nan 0.000 0.492 105 T N 1.394 116.025 114.554 0.129 0.000 2.780 105 T HA 0.314 4.664 4.350 0.000 0.000 0.294 105 T C 0.234 175.037 174.700 0.172 0.000 0.949 105 T CA -0.260 61.908 62.100 0.113 0.000 1.074 105 T CB 0.961 69.903 68.868 0.123 0.000 0.910 105 T HN 0.112 nan 8.240 nan 0.000 0.501 106 I N 4.677 125.306 120.570 0.097 0.000 2.330 106 I HA 0.213 4.383 4.170 0.000 0.000 0.289 106 I C 0.536 176.820 176.117 0.278 0.000 1.001 106 I CA -0.663 60.748 61.300 0.184 0.000 1.193 106 I CB 1.224 39.236 38.000 0.019 0.000 1.345 106 I HN 0.552 nan 8.210 nan 0.000 0.461 107 L N 4.631 126.063 121.223 0.348 0.000 2.307 107 L HA 0.088 4.428 4.340 0.000 0.000 0.211 107 L C 0.868 178.018 176.870 0.466 0.000 1.099 107 L CA 0.705 55.759 54.840 0.357 0.000 0.816 107 L CB -0.317 41.878 42.059 0.228 0.000 0.952 107 L HN 0.791 nan 8.230 nan 0.000 0.455 108 S N -3.046 112.974 115.700 0.533 0.000 2.567 108 S HA 0.552 5.022 4.470 0.000 0.000 0.270 108 S C -2.084 172.957 174.600 0.735 0.000 1.152 108 S CA -0.827 57.691 58.200 0.528 0.000 0.835 108 S CB 1.616 65.007 63.200 0.319 0.000 1.115 108 S HN 0.093 nan 8.310 nan 0.000 0.459 109 W N 2.085 123.680 121.300 0.491 0.000 3.624 109 W HA 0.684 5.344 4.660 0.000 0.000 0.312 109 W C -1.452 175.330 176.519 0.437 0.000 1.203 109 W CA -0.073 57.599 57.345 0.545 0.000 1.225 109 W CB 1.424 31.292 29.460 0.680 0.000 1.321 109 W HN 1.397 nan 8.180 nan 0.000 0.506 110 S N 4.699 120.582 115.700 0.305 0.000 2.569 110 S HA 0.892 5.362 4.470 0.000 0.000 0.280 110 S C -1.748 172.637 174.600 -0.358 0.000 1.111 110 S CA -0.633 57.441 58.200 -0.210 0.000 0.887 110 S CB 2.687 65.850 63.200 -0.060 0.000 1.095 110 S HN 0.719 nan 8.310 nan 0.000 0.476 111 F N 0.542 119.825 119.950 -1.112 0.000 2.608 111 F HA 0.701 5.228 4.527 0.000 0.000 0.309 111 F C -1.222 174.200 175.800 -0.629 0.000 1.103 111 F CA 0.037 57.512 58.000 -0.875 0.000 0.954 111 F CB 2.219 40.447 39.000 -1.286 0.000 1.267 111 F HN 0.788 nan 8.300 nan 0.000 0.444 112 T N 3.127 117.113 114.554 -0.947 0.000 2.916 112 T HA 0.563 4.913 4.350 0.000 0.000 0.298 112 T C -1.515 172.771 174.700 -0.690 0.000 1.031 112 T CA -0.813 60.976 62.100 -0.519 0.000 0.993 112 T CB 1.633 70.363 68.868 -0.230 0.000 1.045 112 T HN 0.578 nan 8.240 nan 0.000 0.454 113 S N 2.339 117.853 115.700 -0.309 0.000 2.614 113 S HA 0.621 5.091 4.470 0.000 0.000 0.288 113 S C -1.536 173.050 174.600 -0.024 0.000 1.137 113 S CA -0.813 57.319 58.200 -0.114 0.000 0.992 113 S CB 0.562 63.826 63.200 0.105 0.000 1.026 113 S HN 0.583 nan 8.310 nan 0.000 0.486 114 K N 3.030 123.421 120.400 -0.016 0.000 2.397 114 K HA 0.541 4.861 4.320 0.000 0.000 0.253 114 K C -1.734 174.850 176.600 -0.026 0.000 0.932 114 K CA -0.862 55.408 56.287 -0.028 0.000 0.795 114 K CB 2.046 34.512 32.500 -0.058 0.000 1.159 114 K HN 0.410 nan 8.250 nan 0.000 0.424 115 L N 3.077 124.273 121.223 -0.044 0.000 2.345 115 L HA 0.320 4.660 4.340 0.000 0.000 0.274 115 L C -0.934 175.893 176.870 -0.070 0.000 0.999 115 L CA -0.375 54.423 54.840 -0.070 0.000 0.849 115 L CB 1.133 43.112 42.059 -0.134 0.000 1.220 115 L HN 0.441 nan 8.230 nan 0.000 0.422 116 K N 2.735 123.092 120.400 -0.073 0.000 2.266 116 K HA 0.378 4.698 4.320 0.000 0.000 0.274 116 K C 0.022 176.587 176.600 -0.059 0.000 1.090 116 K CA -0.060 56.175 56.287 -0.087 0.000 0.925 116 K CB 0.772 33.206 32.500 -0.110 0.000 1.225 116 K HN 0.629 nan 8.250 nan 0.000 0.458 117 S N 2.528 118.203 115.700 -0.043 0.000 2.600 117 S HA 0.077 4.547 4.470 0.000 0.000 0.265 117 S C 0.246 174.839 174.600 -0.011 0.000 1.325 117 S CA -0.627 57.563 58.200 -0.018 0.000 1.002 117 S CB 0.475 63.676 63.200 0.002 0.000 0.921 117 S HN 0.667 nan 8.310 nan 0.000 0.554 118 N N 2.550 121.253 118.700 0.004 0.000 2.819 118 N HA 0.182 4.922 4.740 0.000 0.000 0.284 118 N C -1.402 174.117 175.510 0.014 0.000 1.196 118 N CA 0.236 53.291 53.050 0.007 0.000 1.114 118 N CB -0.601 37.895 38.487 0.014 0.000 1.437 118 N HN 0.414 nan 8.380 nan 0.000 0.518 119 S N -0.106 115.603 115.700 0.014 0.000 2.556 119 S HA 0.105 4.575 4.470 0.000 0.000 0.280 119 S C -0.586 174.036 174.600 0.035 0.000 1.141 119 S CA -0.753 57.462 58.200 0.025 0.000 0.883 119 S CB 1.108 64.326 63.200 0.030 0.000 1.103 119 S HN 0.299 nan 8.310 nan 0.000 0.453 120 T N 4.152 118.734 114.554 0.046 0.000 2.528 120 T HA -0.081 4.269 4.350 0.000 0.000 0.221 120 T C 0.378 175.160 174.700 0.137 0.000 1.164 120 T CA 1.109 63.251 62.100 0.070 0.000 3.024 120 T CB -1.168 67.732 68.868 0.054 0.000 0.957 120 T HN 0.751 nan 8.240 nan 0.000 0.370 121 H N 2.000 121.071 119.070 0.000 0.000 2.702 121 H HA -0.136 4.420 4.556 0.000 0.000 0.328 121 H C -0.764 174.565 175.328 0.003 0.000 1.111 121 H CA 0.550 56.597 56.048 -0.002 0.000 1.109 121 H CB -0.841 28.919 29.762 -0.004 0.000 1.606 121 H HN 0.585 nan 8.280 nan 0.000 0.399 122 E N 2.761 122.967 120.200 0.009 0.000 2.256 122 E HA 0.277 4.627 4.350 0.000 0.000 0.243 122 E C -0.131 176.449 176.600 -0.034 0.000 0.925 122 E CA -0.438 55.980 56.400 0.030 0.000 0.748 122 E CB 1.124 30.846 29.700 0.037 0.000 1.206 122 E HN 0.336 nan 8.360 nan 0.000 0.428 123 T N 2.095 116.620 114.554 -0.047 0.000 2.824 123 T HA 0.437 4.787 4.350 0.000 0.000 0.280 123 T C 0.053 174.752 174.700 -0.002 0.000 0.995 123 T CA -0.770 61.291 62.100 -0.064 0.000 1.009 123 T CB 0.938 69.730 68.868 -0.126 0.000 0.955 123 T HN 0.070 nan 8.240 nan 0.000 0.452 124 N N 1.257 119.957 118.700 0.001 0.000 2.399 124 N HA 0.770 5.510 4.740 0.000 0.000 0.295 124 N C -0.996 174.530 175.510 0.028 0.000 1.048 124 N CA -0.459 52.613 53.050 0.037 0.000 0.886 124 N CB 1.708 40.229 38.487 0.057 0.000 1.185 124 N HN 0.871 nan 8.380 nan 0.000 0.487 125 A N 1.078 123.929 122.820 0.052 0.000 2.572 125 A HA 0.748 5.068 4.320 0.000 0.000 0.295 125 A C -1.910 175.726 177.584 0.088 0.000 1.072 125 A CA -0.485 51.581 52.037 0.047 0.000 0.691 125 A CB 1.177 20.186 19.000 0.016 0.000 1.291 125 A HN 0.524 nan 8.150 nan 0.000 0.404 126 L N 1.130 122.412 121.223 0.098 0.000 2.431 126 L HA 0.878 5.218 4.340 0.000 0.000 0.266 126 L C -1.115 175.816 176.870 0.101 0.000 0.978 126 L CA -0.108 54.818 54.840 0.143 0.000 0.822 126 L CB 2.096 44.291 42.059 0.226 0.000 1.310 126 L HN 0.985 nan 8.230 nan 0.000 0.409 127 H N 4.021 123.065 119.070 -0.042 0.000 3.042 127 H HA 0.665 5.221 4.556 0.000 0.000 0.345 127 H C -1.940 173.274 175.328 -0.190 0.000 1.052 127 H CA -0.614 55.320 56.048 -0.190 0.000 1.311 127 H CB 1.224 30.887 29.762 -0.166 0.000 1.810 127 H HN 0.524 nan 8.280 nan 0.000 0.505 128 F N 3.411 122.746 119.950 -1.026 0.000 2.588 128 F HA 0.613 5.140 4.527 0.000 0.000 0.310 128 F C -1.637 173.499 175.800 -1.107 0.000 1.082 128 F CA -1.391 55.984 58.000 -1.040 0.000 0.929 128 F CB 1.756 40.068 39.000 -1.147 0.000 1.254 128 F HN 0.575 nan 8.300 nan 0.000 0.455 129 M N 4.280 123.488 119.600 -0.654 0.000 2.213 129 M HA 0.596 5.076 4.480 0.000 0.000 0.286 129 M C -2.505 173.555 176.300 -0.400 0.000 1.008 129 M CA -0.361 54.688 55.300 -0.420 0.000 0.937 129 M CB 1.510 33.989 32.600 -0.201 0.000 1.600 129 M HN 0.674 nan 8.290 nan 0.000 0.450 130 F N 4.084 124.014 119.950 -0.034 0.000 2.375 130 F HA 0.430 4.957 4.527 0.000 0.000 0.361 130 F C 0.860 176.534 175.800 -0.210 0.000 1.117 130 F CA -0.532 57.337 58.000 -0.219 0.000 1.037 130 F CB 0.970 39.721 39.000 -0.414 0.000 1.192 130 F HN 0.634 nan 8.300 nan 0.000 0.452 131 N N 1.901 120.591 118.700 -0.018 0.000 2.282 131 N HA 0.013 4.753 4.740 0.000 0.000 0.185 131 N C -0.554 174.946 175.510 -0.016 0.000 1.099 131 N CA 0.322 53.384 53.050 0.020 0.000 0.878 131 N CB 0.618 39.129 38.487 0.039 0.000 0.993 131 N HN 0.759 nan 8.380 nan 0.000 0.481 132 Q N -0.643 119.071 119.800 -0.143 0.000 2.364 132 Q HA 0.335 4.675 4.340 0.000 0.000 0.257 132 Q C -1.760 174.132 176.000 -0.180 0.000 0.956 132 Q CA -0.664 55.098 55.803 -0.068 0.000 0.924 132 Q CB 0.264 29.026 28.738 0.039 0.000 1.413 132 Q HN -0.165 nan 8.270 nan 0.000 0.418 133 F N 1.392 121.407 119.950 0.108 0.000 2.399 133 F HA 0.667 5.194 4.527 0.000 0.000 0.334 133 F C 0.700 176.526 175.800 0.043 0.000 1.097 133 F CA -0.391 57.638 58.000 0.048 0.000 1.076 133 F CB 1.917 40.913 39.000 -0.008 0.000 1.162 133 F HN 0.730 nan 8.300 nan 0.000 0.495 134 S N 1.247 117.062 115.700 0.192 0.000 2.722 134 S HA 0.419 4.890 4.470 0.000 0.000 0.292 134 S C 0.746 175.405 174.600 0.097 0.000 1.135 134 S CA -0.993 57.279 58.200 0.120 0.000 1.003 134 S CB 1.696 64.947 63.200 0.084 0.000 1.067 134 S HN 0.674 nan 8.310 nan 0.000 0.546 135 K N -0.002 120.437 120.400 0.066 0.000 2.103 135 K HA -0.106 4.214 4.320 0.000 0.000 0.207 135 K C -0.061 176.558 176.600 0.032 0.000 1.048 135 K CA 1.771 58.084 56.287 0.044 0.000 0.930 135 K CB -0.239 32.280 32.500 0.032 0.000 0.716 135 K HN 0.672 nan 8.250 nan 0.000 0.444 136 D N 0.732 121.151 120.400 0.032 0.000 2.434 136 D HA 0.029 4.669 4.640 0.000 0.000 0.275 136 D C -1.246 175.067 176.300 0.021 0.000 1.172 136 D CA -0.360 53.651 54.000 0.017 0.000 0.916 136 D CB 0.651 41.455 40.800 0.007 0.000 1.041 136 D HN -0.202 nan 8.370 nan 0.000 0.501 137 Q N 2.488 122.305 119.800 0.029 0.000 2.553 137 Q HA 0.178 4.518 4.340 0.000 0.000 0.221 137 Q C 0.702 176.699 176.000 -0.005 0.000 1.219 137 Q CA 0.055 55.880 55.803 0.037 0.000 0.955 137 Q CB 0.507 29.279 28.738 0.056 0.000 1.399 137 Q HN 0.293 nan 8.270 nan 0.000 0.551 138 K N 1.176 121.554 120.400 -0.037 0.000 2.442 138 K HA -0.111 4.209 4.320 0.000 0.000 0.198 138 K C 0.152 176.617 176.600 -0.225 0.000 1.042 138 K CA 1.186 57.397 56.287 -0.127 0.000 0.958 138 K CB 0.377 32.787 32.500 -0.150 0.000 0.766 138 K HN 0.585 nan 8.250 nan 0.000 0.474 139 D N -0.047 120.291 120.400 -0.103 0.000 2.328 139 D HA 0.025 4.665 4.640 0.000 0.000 0.221 139 D C 0.216 176.486 176.300 -0.050 0.000 1.072 139 D CA 0.119 54.037 54.000 -0.136 0.000 0.850 139 D CB 0.056 40.888 40.800 0.054 0.000 0.922 139 D HN 0.030 nan 8.370 nan 0.000 0.516 140 L N 0.352 121.579 121.223 0.007 0.000 2.362 140 L HA 0.490 4.831 4.340 0.000 0.000 0.271 140 L C -0.417 176.498 176.870 0.074 0.000 1.002 140 L CA -1.088 53.783 54.840 0.051 0.000 0.818 140 L CB 2.614 44.683 42.059 0.016 0.000 1.298 140 L HN -0.182 nan 8.230 nan 0.000 0.420 141 I N 3.942 124.560 120.570 0.081 0.000 2.328 141 I HA 0.312 4.482 4.170 0.000 0.000 0.287 141 I C -0.492 175.643 176.117 0.029 0.000 1.012 141 I CA -0.358 60.980 61.300 0.063 0.000 1.195 141 I CB 1.256 39.273 38.000 0.028 0.000 1.350 141 I HN 0.310 nan 8.210 nan 0.000 0.464 142 L N 7.187 128.417 121.223 0.011 0.000 2.275 142 L HA 0.439 4.779 4.340 0.000 0.000 0.288 142 L C -0.129 176.732 176.870 -0.014 0.000 1.046 142 L CA -0.388 54.444 54.840 -0.012 0.000 0.805 142 L CB 0.987 43.031 42.059 -0.026 0.000 1.193 142 L HN 0.577 nan 8.230 nan 0.000 0.426 143 Q N 1.499 121.286 119.800 -0.021 0.000 2.399 143 Q HA 0.631 4.971 4.340 0.000 0.000 0.276 143 Q C 0.492 176.467 176.000 -0.042 0.000 1.098 143 Q CA -0.307 55.479 55.803 -0.029 0.000 0.827 143 Q CB 2.392 31.113 28.738 -0.028 0.000 1.386 143 Q HN 0.796 nan 8.270 nan 0.000 0.443 144 G N 1.655 110.429 108.800 -0.044 0.000 2.582 144 G HA2 -0.315 3.645 3.960 0.000 0.000 0.288 144 G HA3 -0.315 3.645 3.960 0.000 0.000 0.288 144 G C -0.079 174.796 174.900 -0.042 0.000 1.247 144 G CA 0.348 45.420 45.100 -0.047 0.000 0.972 144 G HN 0.777 nan 8.290 nan 0.000 0.557 145 D N 1.913 122.287 120.400 -0.044 0.000 2.336 145 D HA 0.389 5.029 4.640 0.000 0.000 0.229 145 D C 1.481 177.754 176.300 -0.044 0.000 1.061 145 D CA 0.914 54.891 54.000 -0.039 0.000 0.875 145 D CB -0.329 40.450 40.800 -0.035 0.000 0.904 145 D HN 0.856 nan 8.370 nan 0.000 0.525 146 A N 1.072 123.859 122.820 -0.054 0.000 2.498 146 A HA 0.401 4.721 4.320 0.000 0.000 0.239 146 A C 0.819 178.365 177.584 -0.064 0.000 1.068 146 A CA 0.205 52.200 52.037 -0.070 0.000 0.766 146 A CB 0.161 19.112 19.000 -0.081 0.000 1.003 146 A HN 0.195 nan 8.150 nan 0.000 0.497 147 T N -1.171 113.337 114.554 -0.077 0.000 2.889 147 T HA 0.747 5.097 4.350 0.000 0.000 0.315 147 T C -0.548 174.102 174.700 -0.083 0.000 1.291 147 T CA -0.067 61.996 62.100 -0.061 0.000 1.028 147 T CB 1.485 70.332 68.868 -0.036 0.000 1.235 147 T HN 1.534 nan 8.240 nan 0.000 0.491 148 T N -2.035 112.487 114.554 -0.052 0.000 2.906 148 T HA 0.828 5.178 4.350 0.000 0.000 0.295 148 T C 0.817 175.533 174.700 0.026 0.000 1.061 148 T CA 0.032 62.111 62.100 -0.034 0.000 1.000 148 T CB 1.411 70.275 68.868 -0.007 0.000 1.103 148 T HN 2.042 nan 8.240 nan 0.000 0.486 149 G N 1.479 110.318 108.800 0.065 0.000 3.288 149 G HA2 -0.036 3.924 3.960 0.000 0.000 0.195 149 G HA3 -0.036 3.924 3.960 0.000 0.000 0.195 149 G C 0.289 175.231 174.900 0.069 0.000 1.093 149 G CA 0.050 45.193 45.100 0.070 0.000 0.852 149 G HN 1.474 nan 8.290 nan 0.000 0.453 150 T N 0.860 115.447 114.554 0.054 0.000 2.817 150 T HA 0.437 4.787 4.350 0.000 0.000 0.295 150 T C 0.524 175.268 174.700 0.074 0.000 0.958 150 T CA 0.721 62.853 62.100 0.054 0.000 1.157 150 T CB 1.134 70.026 68.868 0.039 0.000 0.898 150 T HN 0.473 nan 8.240 nan 0.000 0.536 151 D N 2.201 122.645 120.400 0.073 0.000 3.067 151 D HA -0.221 4.419 4.640 0.000 0.000 0.216 151 D C 1.128 177.496 176.300 0.113 0.000 1.162 151 D CA 1.846 55.896 54.000 0.083 0.000 0.960 151 D CB -1.423 39.425 40.800 0.081 0.000 1.129 151 D HN 1.483 nan 8.370 nan 0.000 0.408 152 G N -0.003 108.876 108.800 0.130 0.000 2.182 152 G HA2 -0.296 3.664 3.960 0.000 0.000 0.248 152 G HA3 -0.296 3.664 3.960 0.000 0.000 0.248 152 G C 0.047 175.129 174.900 0.303 0.000 1.042 152 G CA 0.438 45.648 45.100 0.185 0.000 0.775 152 G HN 0.423 nan 8.290 nan 0.000 0.501 153 N N -0.994 117.857 118.700 0.251 0.000 2.457 153 N HA 0.709 5.449 4.740 0.000 0.000 0.290 153 N C -0.668 174.839 175.510 -0.005 0.000 1.232 153 N CA -0.804 52.398 53.050 0.253 0.000 0.852 153 N CB 1.739 40.314 38.487 0.147 0.000 1.313 153 N HN 0.343 nan 8.380 nan 0.000 0.522 154 L N 0.924 121.946 121.223 -0.335 0.000 2.280 154 L HA 0.376 4.716 4.340 0.000 0.000 0.287 154 L C -0.538 176.179 176.870 -0.255 0.000 1.023 154 L CA -0.183 54.316 54.840 -0.569 0.000 0.819 154 L CB 0.597 41.919 42.059 -1.227 0.000 1.212 154 L HN 0.289 nan 8.230 nan 0.000 0.420 155 E N 6.066 126.172 120.200 -0.157 0.000 2.046 155 E HA 0.167 4.517 4.350 0.000 0.000 0.279 155 E C 0.826 177.368 176.600 -0.096 0.000 0.989 155 E CA -0.156 56.195 56.400 -0.082 0.000 0.798 155 E CB 1.545 31.222 29.700 -0.038 0.000 1.086 155 E HN 0.795 nan 8.360 nan 0.000 0.399 156 L N 1.512 122.677 121.223 -0.095 0.000 2.093 156 L HA -0.112 4.228 4.340 0.000 0.000 0.208 156 L C 1.385 178.216 176.870 -0.064 0.000 1.085 156 L CA 1.243 56.025 54.840 -0.097 0.000 0.755 156 L CB -0.238 41.759 42.059 -0.102 0.000 0.904 156 L HN 0.414 nan 8.230 nan 0.000 0.435 157 T N -3.246 111.285 114.554 -0.039 0.000 2.930 157 T HA 0.428 4.778 4.350 0.000 0.000 0.290 157 T C 0.092 174.781 174.700 -0.017 0.000 1.052 157 T CA -1.096 60.988 62.100 -0.027 0.000 1.017 157 T CB 1.803 70.663 68.868 -0.013 0.000 1.137 157 T HN -0.148 nan 8.240 nan 0.000 0.511 158 R N 0.641 121.132 120.500 -0.015 0.000 2.583 158 R HA 0.377 4.717 4.340 0.000 0.000 0.274 158 R C -0.660 175.640 176.300 0.001 0.000 0.998 158 R CA -0.087 56.007 56.100 -0.009 0.000 1.081 158 R CB -0.187 30.107 30.300 -0.011 0.000 0.940 158 R HN 0.592 nan 8.270 nan 0.000 0.413 159 V N 2.055 121.971 119.914 0.003 0.000 2.686 159 V HA 0.195 4.315 4.120 0.000 0.000 0.306 159 V C 0.332 176.431 176.094 0.010 0.000 1.065 159 V CA -1.001 61.306 62.300 0.011 0.000 0.894 159 V CB 2.056 33.889 31.823 0.016 0.000 1.004 159 V HN 0.945 nan 8.190 nan 0.000 0.424 160 S N 2.918 118.625 115.700 0.012 0.000 2.596 160 S HA 0.131 4.601 4.470 0.000 0.000 0.260 160 S C 1.329 175.936 174.600 0.012 0.000 1.336 160 S CA 0.252 58.458 58.200 0.011 0.000 0.993 160 S CB 0.909 64.116 63.200 0.011 0.000 0.923 160 S HN 0.702 nan 8.310 nan 0.000 0.567 161 S N 1.821 117.527 115.700 0.011 0.000 2.400 161 S HA -0.178 4.292 4.470 0.000 0.000 0.232 161 S C 1.766 176.376 174.600 0.015 0.000 1.025 161 S CA 1.685 59.892 58.200 0.012 0.000 0.993 161 S CB -0.880 62.326 63.200 0.010 0.000 0.808 161 S HN 0.961 nan 8.310 nan 0.000 0.478 162 N N 0.479 119.188 118.700 0.016 0.000 2.416 162 N HA 0.187 4.927 4.740 0.000 0.000 0.177 162 N C 1.040 176.563 175.510 0.021 0.000 1.036 162 N CA 1.067 54.128 53.050 0.018 0.000 0.901 162 N CB -0.241 38.255 38.487 0.016 0.000 0.976 162 N HN 0.371 nan 8.380 nan 0.000 0.444 163 G N -1.739 107.075 108.800 0.022 0.000 2.183 163 G HA2 -0.181 3.779 3.960 0.000 0.000 0.168 163 G HA3 -0.181 3.779 3.960 0.000 0.000 0.168 163 G C -0.485 174.433 174.900 0.029 0.000 1.008 163 G CA -0.055 45.061 45.100 0.027 0.000 0.677 163 G HN 0.323 nan 8.290 nan 0.000 0.498 164 S N 3.305 119.020 115.700 0.026 0.000 2.489 164 S HA 0.579 5.049 4.470 0.000 0.000 0.277 164 S C -1.668 172.948 174.600 0.028 0.000 1.230 164 S CA -0.780 57.437 58.200 0.028 0.000 1.053 164 S CB 1.918 65.132 63.200 0.024 0.000 0.955 164 S HN 0.387 nan 8.310 nan 0.000 0.488 165 P HA 0.109 nan 4.420 nan 0.000 0.272 165 P C -0.971 176.345 177.300 0.026 0.000 1.230 165 P CA -0.412 62.709 63.100 0.034 0.000 0.788 165 P CB 0.540 32.268 31.700 0.048 0.000 0.949 166 Q N 0.148 119.958 119.800 0.017 0.000 2.348 166 Q HA 0.528 4.868 4.340 0.000 0.000 0.271 166 Q C 0.533 176.534 176.000 0.003 0.000 1.067 166 Q CA -0.618 55.189 55.803 0.007 0.000 0.839 166 Q CB 1.978 30.715 28.738 -0.001 0.000 1.354 166 Q HN 0.577 nan 8.270 nan 0.000 0.447 167 G N 0.006 108.801 108.800 -0.009 0.000 2.599 167 G HA2 0.301 4.261 3.960 0.000 0.000 0.264 167 G HA3 0.301 4.261 3.960 0.000 0.000 0.264 167 G C -0.409 174.474 174.900 -0.029 0.000 1.200 167 G CA -0.319 44.768 45.100 -0.022 0.000 0.896 167 G HN 0.629 nan 8.290 nan 0.000 0.536 168 S N -1.445 114.232 115.700 -0.038 0.000 3.436 168 S HA -0.134 4.336 4.470 0.000 0.000 0.393 168 S C 0.224 174.805 174.600 -0.032 0.000 0.914 168 S CA 0.979 59.156 58.200 -0.040 0.000 1.317 168 S CB -1.313 61.861 63.200 -0.043 0.000 0.920 168 S HN 1.155 nan 8.310 nan 0.000 0.564 169 S N 0.475 116.158 115.700 -0.029 0.000 2.536 169 S HA 0.805 5.275 4.470 0.000 0.000 0.287 169 S C -0.484 174.094 174.600 -0.037 0.000 1.101 169 S CA -0.406 57.776 58.200 -0.029 0.000 0.950 169 S CB 1.507 64.695 63.200 -0.021 0.000 1.056 169 S HN 0.760 nan 8.310 nan 0.000 0.481 170 V N 1.399 121.285 119.914 -0.046 0.000 2.789 170 V HA 1.015 5.135 4.120 0.000 0.000 0.311 170 V C 0.319 176.374 176.094 -0.065 0.000 1.073 170 V CA -0.535 61.728 62.300 -0.062 0.000 0.921 170 V CB 1.245 33.024 31.823 -0.073 0.000 1.009 170 V HN 1.130 nan 8.190 nan 0.000 0.426 171 G N 2.529 111.282 108.800 -0.078 0.000 2.742 171 G HA2 0.771 4.731 3.960 0.000 0.000 0.296 171 G HA3 0.771 4.731 3.960 0.000 0.000 0.296 171 G C -1.505 173.342 174.900 -0.087 0.000 1.436 171 G CA -0.926 44.129 45.100 -0.076 0.000 0.928 171 G HN 0.698 nan 8.290 nan 0.000 0.520 172 R N -0.507 119.952 120.500 -0.067 0.000 2.740 172 R HA 0.791 5.131 4.340 0.000 0.000 0.273 172 R C -1.078 175.211 176.300 -0.018 0.000 0.998 172 R CA -0.832 55.252 56.100 -0.026 0.000 0.900 172 R CB 2.699 33.005 30.300 0.010 0.000 1.223 172 R HN 0.881 nan 8.270 nan 0.000 0.466 173 A N 2.586 125.398 122.820 -0.013 0.000 2.385 173 A HA 0.632 4.952 4.320 0.000 0.000 0.290 173 A C -1.554 176.067 177.584 0.063 0.000 1.094 173 A CA -0.559 51.473 52.037 -0.008 0.000 0.729 173 A CB 0.754 19.703 19.000 -0.086 0.000 1.194 173 A HN 0.371 nan 8.150 nan 0.000 0.442 174 L N 2.039 123.325 121.223 0.105 0.000 2.346 174 L HA 0.580 4.920 4.340 0.000 0.000 0.274 174 L C -0.203 176.773 176.870 0.177 0.000 1.007 174 L CA -0.432 54.477 54.840 0.114 0.000 0.818 174 L CB 1.339 43.408 42.059 0.016 0.000 1.284 174 L HN 0.675 nan 8.230 nan 0.000 0.424 175 F N 1.248 121.212 119.950 0.024 0.000 2.538 175 F HA 0.047 4.574 4.527 0.000 0.000 0.371 175 F C 1.168 176.944 175.800 -0.041 0.000 1.087 175 F CA 0.017 57.936 58.000 -0.136 0.000 1.250 175 F CB 0.401 39.140 39.000 -0.434 0.000 1.110 175 F HN 0.512 nan 8.300 nan 0.000 0.570 176 Y N 4.592 124.422 120.300 -0.783 0.000 2.114 176 Y HA -0.107 4.443 4.550 0.000 0.000 0.282 176 Y C 1.323 176.933 175.900 -0.483 0.000 1.165 176 Y CA 1.623 59.378 58.100 -0.574 0.000 1.148 176 Y CB -0.456 37.680 38.460 -0.540 0.000 0.972 176 Y HN 0.609 nan 8.280 nan 0.000 0.504 177 A N 0.887 123.363 122.820 -0.573 0.000 2.401 177 A HA 0.356 4.676 4.320 0.000 0.000 0.259 177 A C -2.397 175.216 177.584 0.048 0.000 1.103 177 A CA -1.368 50.575 52.037 -0.156 0.000 0.789 177 A CB -0.309 18.717 19.000 0.042 0.000 1.035 177 A HN 0.190 nan 8.150 nan 0.000 0.491 178 P HA 0.303 nan 4.420 nan 0.000 0.272 178 P C -0.896 176.644 177.300 0.400 0.000 1.230 178 P CA -0.109 63.112 63.100 0.201 0.000 0.788 178 P CB 0.745 32.536 31.700 0.152 0.000 0.949 179 V N 1.994 122.120 119.914 0.353 0.000 2.487 179 V HA 0.177 4.297 4.120 0.000 0.000 0.298 179 V C -0.015 176.070 176.094 -0.015 0.000 1.028 179 V CA -0.498 61.946 62.300 0.241 0.000 0.860 179 V CB 1.087 33.002 31.823 0.153 0.000 0.991 179 V HN 0.579 nan 8.190 nan 0.000 0.427 180 H N 4.032 122.766 119.070 -0.559 0.000 3.157 180 H HA 0.187 4.743 4.556 0.000 0.000 0.260 180 H C 0.817 175.851 175.328 -0.489 0.000 1.232 180 H CA -0.429 54.901 56.048 -1.195 0.000 1.488 180 H CB 0.916 29.859 29.762 -1.365 0.000 1.548 180 H HN 0.673 nan 8.280 nan 0.000 0.487 181 I N 6.562 126.986 120.570 -0.244 0.000 2.716 181 I HA -0.008 4.162 4.170 0.000 0.000 0.259 181 I C -0.066 176.108 176.117 0.095 0.000 1.172 181 I CA 0.465 61.762 61.300 -0.005 0.000 1.478 181 I CB 0.124 38.193 38.000 0.115 0.000 1.104 181 I HN 0.562 nan 8.210 nan 0.000 0.439 182 W N -0.308 120.884 121.300 -0.179 0.000 3.074 182 W HA 0.602 5.262 4.660 0.000 0.000 0.332 182 W C -1.191 175.184 176.519 -0.241 0.000 1.253 182 W CA -0.804 56.451 57.345 -0.149 0.000 1.180 182 W CB 0.611 30.065 29.460 -0.010 0.000 1.445 182 W HN -0.125 nan 8.180 nan 0.000 0.573 183 E N 0.286 120.618 120.200 0.221 0.000 2.390 183 E HA 0.262 4.612 4.350 0.000 0.000 0.277 183 E C 0.815 177.631 176.600 0.361 0.000 0.939 183 E CA 0.011 56.468 56.400 0.095 0.000 0.769 183 E CB 2.481 32.103 29.700 -0.129 0.000 1.251 183 E HN 0.435 nan 8.360 nan 0.000 0.450 184 S N 1.377 117.275 115.700 0.329 0.000 2.402 184 S HA -0.175 4.295 4.470 0.000 0.000 0.233 184 S C 1.497 176.191 174.600 0.156 0.000 1.030 184 S CA 1.691 60.059 58.200 0.281 0.000 1.003 184 S CB -0.087 63.245 63.200 0.219 0.000 0.813 184 S HN 0.277 nan 8.310 nan 0.000 0.477 185 S N 0.280 116.047 115.700 0.112 0.000 2.749 185 S HA 0.638 5.108 4.470 0.000 0.000 0.246 185 S C 0.353 174.980 174.600 0.044 0.000 1.023 185 S CA -0.082 58.159 58.200 0.068 0.000 1.012 185 S CB -0.272 62.962 63.200 0.055 0.000 0.942 185 S HN 0.744 nan 8.310 nan 0.000 0.531 186 A N 1.263 124.112 122.820 0.048 0.000 2.515 186 A HA 0.368 4.688 4.320 0.000 0.000 0.263 186 A C 1.453 179.042 177.584 0.008 0.000 1.096 186 A CA -0.126 51.920 52.037 0.016 0.000 0.769 186 A CB -0.005 19.002 19.000 0.010 0.000 1.040 186 A HN 0.368 nan 8.150 nan 0.000 0.505 187 V N 3.272 123.180 119.914 -0.009 0.000 2.332 187 V HA -0.148 3.972 4.120 0.000 0.000 0.248 187 V C 0.827 176.903 176.094 -0.030 0.000 1.055 187 V CA 1.889 64.178 62.300 -0.019 0.000 1.038 187 V CB -0.742 31.064 31.823 -0.028 0.000 0.651 187 V HN 0.646 nan 8.190 nan 0.000 0.450 188 V N -1.272 118.620 119.914 -0.038 0.000 2.808 188 V HA 0.850 4.970 4.120 0.000 0.000 0.308 188 V C -0.531 175.542 176.094 -0.034 0.000 1.099 188 V CA -0.258 62.013 62.300 -0.049 0.000 0.920 188 V CB 1.547 33.328 31.823 -0.070 0.000 1.014 188 V HN 0.274 nan 8.190 nan 0.000 0.425 189 A N 3.138 125.949 122.820 -0.015 0.000 2.414 189 A HA 1.056 5.376 4.320 0.000 0.000 0.306 189 A C -0.358 177.248 177.584 0.038 0.000 1.054 189 A CA -0.090 51.970 52.037 0.040 0.000 0.724 189 A CB 2.066 21.141 19.000 0.124 0.000 1.267 189 A HN 1.663 nan 8.150 nan 0.000 0.418 190 S N 0.060 115.805 115.700 0.076 0.000 2.595 190 S HA 0.853 5.323 4.470 0.000 0.000 0.270 190 S C -0.945 173.725 174.600 0.115 0.000 1.145 190 S CA -0.523 57.693 58.200 0.026 0.000 0.825 190 S CB 0.951 64.086 63.200 -0.110 0.000 1.107 190 S HN 2.074 nan 8.310 nan 0.000 0.461 191 F N -1.087 118.855 119.950 -0.013 0.000 2.693 191 F HA 0.894 5.421 4.527 0.000 0.000 0.309 191 F C -1.492 174.176 175.800 -0.221 0.000 1.129 191 F CA -0.769 57.107 58.000 -0.206 0.000 0.948 191 F CB 1.217 40.134 39.000 -0.139 0.000 1.315 191 F HN 0.960 nan 8.300 nan 0.000 0.447 192 E N 1.974 122.085 120.200 -0.148 0.000 2.291 192 E HA 0.780 5.130 4.350 0.000 0.000 0.276 192 E C -2.031 174.441 176.600 -0.213 0.000 0.896 192 E CA -1.208 55.075 56.400 -0.195 0.000 0.774 192 E CB 2.001 31.525 29.700 -0.293 0.000 1.227 192 E HN 1.138 nan 8.360 nan 0.000 0.413 193 A N 2.585 125.341 122.820 -0.105 0.000 2.355 193 A HA 0.842 5.162 4.320 0.000 0.000 0.324 193 A C -0.628 176.952 177.584 -0.007 0.000 1.117 193 A CA -0.574 51.464 52.037 0.001 0.000 0.785 193 A CB 1.972 20.836 19.000 -0.226 0.000 1.254 193 A HN 0.576 nan 8.150 nan 0.000 0.453 194 T N 1.413 116.116 114.554 0.249 0.000 2.933 194 T HA 0.709 5.059 4.350 0.000 0.000 0.305 194 T C -1.191 173.855 174.700 0.576 0.000 1.092 194 T CA -0.182 62.099 62.100 0.302 0.000 1.008 194 T CB 1.019 70.057 68.868 0.283 0.000 1.102 194 T HN 1.182 nan 8.240 nan 0.000 0.469 195 F N -0.951 119.170 119.950 0.284 0.000 2.672 195 F HA 0.681 5.208 4.527 0.000 0.000 0.311 195 F C -0.525 175.421 175.800 0.244 0.000 1.113 195 F CA -1.148 57.042 58.000 0.316 0.000 0.996 195 F CB 0.723 39.889 39.000 0.276 0.000 1.286 195 F HN 0.540 nan 8.300 nan 0.000 0.441 196 T N 1.169 115.914 114.554 0.318 0.000 2.794 196 T HA 0.787 5.137 4.350 0.000 0.000 0.280 196 T C -0.852 173.983 174.700 0.224 0.000 0.987 196 T CA -0.477 61.653 62.100 0.050 0.000 0.993 196 T CB 1.090 69.970 68.868 0.020 0.000 0.939 196 T HN 0.830 nan 8.240 nan 0.000 0.449 197 F N 1.587 121.656 119.950 0.198 0.000 2.579 197 F HA 0.870 5.397 4.527 0.000 0.000 0.324 197 F C -1.347 174.575 175.800 0.204 0.000 1.058 197 F CA -2.142 56.003 58.000 0.241 0.000 0.944 197 F CB 1.360 40.542 39.000 0.303 0.000 1.245 197 F HN 0.540 nan 8.300 nan 0.000 0.477 198 L N 3.543 124.997 121.223 0.385 0.000 2.415 198 L HA 0.576 4.916 4.340 0.000 0.000 0.268 198 L C -1.574 175.494 176.870 0.330 0.000 0.984 198 L CA -0.933 54.084 54.840 0.296 0.000 0.853 198 L CB 1.017 43.185 42.059 0.180 0.000 1.215 198 L HN 0.695 nan 8.230 nan 0.000 0.419 199 I N 4.916 125.723 120.570 0.395 0.000 2.330 199 I HA 0.407 4.577 4.170 0.000 0.000 0.289 199 I C -0.012 176.220 176.117 0.190 0.000 1.001 199 I CA -0.458 61.017 61.300 0.292 0.000 1.193 199 I CB 1.107 39.310 38.000 0.337 0.000 1.345 199 I HN 0.512 nan 8.210 nan 0.000 0.461 200 K N 3.913 124.394 120.400 0.134 0.000 2.316 200 K HA 0.619 4.939 4.320 0.000 0.000 0.251 200 K C -1.090 175.553 176.600 0.072 0.000 0.934 200 K CA -0.540 55.799 56.287 0.087 0.000 0.802 200 K CB 2.382 34.928 32.500 0.075 0.000 1.171 200 K HN 0.503 nan 8.250 nan 0.000 0.426 201 S N 2.617 118.346 115.700 0.049 0.000 2.571 201 S HA 0.435 4.905 4.470 0.000 0.000 0.284 201 S C -2.029 172.594 174.600 0.038 0.000 1.128 201 S CA -1.445 56.785 58.200 0.051 0.000 0.970 201 S CB 1.315 64.546 63.200 0.050 0.000 1.039 201 S HN 0.522 nan 8.310 nan 0.000 0.485 202 P HA 0.076 nan 4.420 nan 0.000 0.217 202 P C 0.208 177.537 177.300 0.048 0.000 1.153 202 P CA 0.507 63.631 63.100 0.041 0.000 0.843 202 P CB -0.208 31.517 31.700 0.042 0.000 0.794 203 D N 0.001 120.446 120.400 0.075 0.000 2.356 203 D HA -0.031 4.609 4.640 0.000 0.000 0.258 203 D C 1.087 177.435 176.300 0.080 0.000 1.279 203 D CA -0.308 53.754 54.000 0.102 0.000 1.016 203 D CB 0.375 41.282 40.800 0.178 0.000 1.107 203 D HN -0.056 nan 8.370 nan 0.000 0.544 204 S N -1.274 114.486 115.700 0.100 0.000 2.446 204 S HA -0.178 4.292 4.470 0.000 0.000 0.200 204 S C 0.734 175.326 174.600 -0.013 0.000 1.248 204 S CA 0.439 58.664 58.200 0.041 0.000 1.813 204 S CB -0.589 62.649 63.200 0.063 0.000 0.870 204 S HN 0.529 nan 8.310 nan 0.000 0.371 205 H N 3.053 122.034 119.070 -0.149 0.000 2.646 205 H HA 0.399 4.955 4.556 0.000 0.000 0.325 205 H C -2.380 172.894 175.328 -0.090 0.000 1.075 205 H CA -1.909 54.038 56.048 -0.168 0.000 1.421 205 H CB 1.114 30.714 29.762 -0.270 0.000 1.461 205 H HN 0.349 nan 8.280 nan 0.000 0.525 206 P HA 0.414 nan 4.420 nan 0.000 0.278 206 P C -1.426 176.088 177.300 0.357 0.000 1.258 206 P CA -0.512 62.714 63.100 0.210 0.000 0.811 206 P CB 1.658 33.414 31.700 0.094 0.000 1.063 207 A N 0.671 123.650 122.820 0.265 0.000 2.590 207 A HA 0.430 4.750 4.320 0.000 0.000 0.294 207 A C -0.781 176.890 177.584 0.146 0.000 1.046 207 A CA -0.388 51.791 52.037 0.237 0.000 0.684 207 A CB 0.324 19.436 19.000 0.186 0.000 1.279 207 A HN 0.394 nan 8.150 nan 0.000 0.415 208 D N -0.399 120.068 120.400 0.112 0.000 2.479 208 D HA 0.461 5.101 4.640 0.000 0.000 0.216 208 D C 0.634 177.013 176.300 0.132 0.000 1.110 208 D CA 1.418 55.493 54.000 0.125 0.000 0.841 208 D CB 1.165 42.004 40.800 0.066 0.000 1.040 208 D HN 1.467 nan 8.370 nan 0.000 0.505 209 G N -0.040 108.825 108.800 0.109 0.000 2.361 209 G HA2 0.137 4.097 3.960 0.000 0.000 0.331 209 G HA3 0.137 4.097 3.960 0.000 0.000 0.331 209 G C -1.640 173.280 174.900 0.034 0.000 1.324 209 G CA -1.001 44.157 45.100 0.096 0.000 0.984 209 G HN 0.020 nan 8.290 nan 0.000 0.586 210 I N 0.280 120.847 120.570 -0.004 0.000 2.689 210 I HA 0.776 4.946 4.170 0.000 0.000 0.299 210 I C 0.357 176.449 176.117 -0.041 0.000 1.059 210 I CA -0.937 60.334 61.300 -0.049 0.000 1.055 210 I CB 2.196 40.150 38.000 -0.078 0.000 1.243 210 I HN 1.162 nan 8.210 nan 0.000 0.425 211 A N 4.146 126.941 122.820 -0.042 0.000 2.486 211 A HA 0.701 5.021 4.320 0.000 0.000 0.300 211 A C -1.618 176.006 177.584 0.066 0.000 1.048 211 A CA -0.400 51.658 52.037 0.034 0.000 0.696 211 A CB 1.470 20.483 19.000 0.022 0.000 1.278 211 A HN 0.554 nan 8.150 nan 0.000 0.405 212 F N 3.122 123.087 119.950 0.025 0.000 2.420 212 F HA 0.769 5.296 4.527 0.000 0.000 0.342 212 F C -0.851 175.044 175.800 0.157 0.000 1.113 212 F CA -1.329 56.667 58.000 -0.008 0.000 1.059 212 F CB 0.779 39.849 39.000 0.117 0.000 1.128 212 F HN 0.589 nan 8.300 nan 0.000 0.475 213 F N 5.232 124.642 119.950 -0.900 0.000 2.613 213 F HA 0.810 5.337 4.527 0.000 0.000 0.314 213 F C -1.942 173.431 175.800 -0.713 0.000 1.075 213 F CA -1.852 55.760 58.000 -0.648 0.000 0.945 213 F CB 1.124 39.900 39.000 -0.373 0.000 1.310 213 F HN 0.274 nan 8.300 nan 0.000 0.467 214 I N 2.521 122.902 120.570 -0.314 0.000 2.466 214 I HA 0.632 4.802 4.170 0.000 0.000 0.289 214 I C -0.662 175.449 176.117 -0.009 0.000 1.026 214 I CA -0.495 60.638 61.300 -0.279 0.000 1.078 214 I CB 2.116 39.998 38.000 -0.196 0.000 1.249 214 I HN 0.925 nan 8.210 nan 0.000 0.429 215 S N 4.223 119.926 115.700 0.005 0.000 2.705 215 S HA 0.504 4.974 4.470 0.000 0.000 0.280 215 S C -0.960 173.673 174.600 0.055 0.000 1.174 215 S CA -1.136 57.115 58.200 0.086 0.000 0.823 215 S CB 1.528 64.840 63.200 0.188 0.000 1.162 215 S HN 0.641 nan 8.310 nan 0.000 0.487 216 N N 0.387 119.123 118.700 0.061 0.000 2.381 216 N HA 0.114 4.854 4.740 0.000 0.000 0.241 216 N C 1.194 176.724 175.510 0.034 0.000 1.279 216 N CA -0.401 52.682 53.050 0.056 0.000 0.896 216 N CB 0.286 38.802 38.487 0.048 0.000 1.118 216 N HN 0.701 nan 8.380 nan 0.000 0.438 217 I N -0.077 120.509 120.570 0.026 0.000 2.194 217 I HA -0.304 3.866 4.170 0.000 0.000 0.246 217 I C 1.392 177.487 176.117 -0.037 0.000 1.093 217 I CA 1.694 62.987 61.300 -0.011 0.000 1.355 217 I CB -0.439 37.545 38.000 -0.026 0.000 1.046 217 I HN 0.628 nan 8.210 nan 0.000 0.413 218 D N 0.330 120.711 120.400 -0.031 0.000 2.325 218 D HA -0.007 4.633 4.640 0.000 0.000 0.234 218 D C 0.816 177.100 176.300 -0.027 0.000 1.122 218 D CA -0.010 53.966 54.000 -0.040 0.000 0.850 218 D CB -0.162 40.614 40.800 -0.041 0.000 0.921 218 D HN 0.092 nan 8.370 nan 0.000 0.513 219 S N 0.340 116.035 115.700 -0.009 0.000 2.566 219 S HA 0.299 4.769 4.470 0.000 0.000 0.280 219 S C 0.138 174.725 174.600 -0.022 0.000 1.343 219 S CA -0.103 58.092 58.200 -0.008 0.000 1.036 219 S CB 0.337 63.555 63.200 0.029 0.000 0.866 219 S HN 0.489 nan 8.310 nan 0.000 0.526 220 S N 3.173 118.840 115.700 -0.054 0.000 2.596 220 S HA 0.497 4.967 4.470 0.000 0.000 0.270 220 S C -0.681 173.853 174.600 -0.110 0.000 1.155 220 S CA -1.063 57.097 58.200 -0.066 0.000 0.827 220 S CB 0.327 63.496 63.200 -0.052 0.000 1.130 220 S HN 0.701 nan 8.310 nan 0.000 0.467 221 I N 2.267 122.768 120.570 -0.114 0.000 2.664 221 I HA 0.159 4.329 4.170 0.000 0.000 0.284 221 I C -2.080 173.972 176.117 -0.109 0.000 1.154 221 I CA -1.085 60.132 61.300 -0.138 0.000 1.402 221 I CB -0.357 37.573 38.000 -0.116 0.000 1.395 221 I HN 0.454 nan 8.210 nan 0.000 0.545 222 P HA 0.082 nan 4.420 nan 0.000 0.270 222 P C -0.497 176.765 177.300 -0.064 0.000 1.223 222 P CA -0.225 62.827 63.100 -0.081 0.000 0.785 222 P CB 0.527 32.179 31.700 -0.081 0.000 0.923 223 S N 0.813 116.486 115.700 -0.045 0.000 2.549 223 S HA 0.389 4.859 4.470 0.000 0.000 0.279 223 S C 1.299 175.879 174.600 -0.033 0.000 1.321 223 S CA 0.742 58.920 58.200 -0.038 0.000 1.054 223 S CB -0.157 63.026 63.200 -0.029 0.000 0.899 223 S HN 0.891 nan 8.310 nan 0.000 0.497 224 G N 2.321 111.100 108.800 -0.034 0.000 2.179 224 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 224 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 224 G C 0.505 175.388 174.900 -0.028 0.000 1.010 224 G CA 0.429 45.511 45.100 -0.030 0.000 0.736 224 G HN 1.059 nan 8.290 nan 0.000 0.513 225 S N -0.115 115.561 115.700 -0.039 0.000 2.763 225 S HA 0.423 4.893 4.470 0.000 0.000 0.237 225 S C 1.111 175.685 174.600 -0.044 0.000 0.966 225 S CA 0.728 58.905 58.200 -0.038 0.000 1.017 225 S CB -0.123 63.035 63.200 -0.070 0.000 0.780 225 S HN 1.348 nan 8.310 nan 0.000 0.476 226 T N -1.958 112.573 114.554 -0.040 0.000 2.770 226 T HA 0.657 5.007 4.350 0.000 0.000 0.281 226 T C 1.312 175.994 174.700 -0.029 0.000 0.981 226 T CA -0.029 62.047 62.100 -0.040 0.000 0.955 226 T CB 0.150 68.993 68.868 -0.041 0.000 1.060 226 T HN 1.101 nan 8.240 nan 0.000 0.531 227 G N 1.870 110.652 108.800 -0.030 0.000 2.611 227 G HA2 -0.432 3.528 3.960 0.000 0.000 0.301 227 G HA3 -0.432 3.528 3.960 0.000 0.000 0.301 227 G C 0.896 175.793 174.900 -0.004 0.000 1.233 227 G CA 1.358 46.441 45.100 -0.030 0.000 0.993 227 G HN 1.325 nan 8.290 nan 0.000 0.553 228 R N 0.398 120.896 120.500 -0.003 0.000 2.226 228 R HA 0.019 4.359 4.340 0.000 0.000 0.246 228 R C 2.334 178.670 176.300 0.061 0.000 1.161 228 R CA 2.266 58.388 56.100 0.036 0.000 0.997 228 R CB -0.504 29.815 30.300 0.031 0.000 0.870 228 R HN 0.503 nan 8.270 nan 0.000 0.465 229 L N 1.087 122.342 121.223 0.054 0.000 2.591 229 L HA 0.177 4.517 4.340 0.000 0.000 0.228 229 L C 0.673 177.596 176.870 0.088 0.000 1.133 229 L CA 0.062 54.966 54.840 0.108 0.000 0.880 229 L CB -0.281 41.829 42.059 0.085 0.000 1.033 229 L HN 0.256 nan 8.230 nan 0.000 0.450 230 L N 0.390 121.630 121.223 0.028 0.000 4.312 230 L HA -0.311 4.029 4.340 0.000 0.000 0.427 230 L C 1.215 178.003 176.870 -0.137 0.000 1.149 230 L CA 0.466 55.288 54.840 -0.031 0.000 0.978 230 L CB -2.415 39.647 42.059 0.005 0.000 1.963 230 L HN 0.570 nan 8.230 nan 0.000 0.970 231 G N -1.014 107.702 108.800 -0.140 0.000 2.168 231 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 231 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 231 G C 0.653 175.324 174.900 -0.382 0.000 0.997 231 G CA 0.645 45.615 45.100 -0.216 0.000 0.708 231 G HN 0.455 nan 8.290 nan 0.000 0.520 232 L N -2.402 118.545 121.223 -0.460 0.000 2.526 232 L HA 0.462 4.803 4.340 0.000 0.000 0.210 232 L C 0.757 177.067 176.870 -0.934 0.000 1.048 232 L CA 0.183 54.498 54.840 -0.875 0.000 0.852 232 L CB 0.191 41.508 42.059 -1.236 0.000 1.128 232 L HN 0.144 nan 8.230 nan 0.000 0.482 233 F N -0.039 119.835 119.950 -0.128 0.000 2.522 233 F HA 0.396 4.923 4.527 0.000 0.000 0.324 233 F C -1.572 174.185 175.800 -0.072 0.000 1.077 233 F CA -2.142 55.806 58.000 -0.088 0.000 0.944 233 F CB 0.433 39.394 39.000 -0.065 0.000 1.175 233 F HN -0.284 nan 8.300 nan 0.000 0.468 234 P HA -0.008 nan 4.420 nan 0.000 0.221 234 P C -0.624 176.707 177.300 0.052 0.000 1.155 234 P CA 1.089 64.218 63.100 0.049 0.000 0.812 234 P CB 0.273 31.990 31.700 0.029 0.000 0.801 235 D N -1.814 118.629 120.400 0.071 0.000 2.610 235 D HA 0.460 5.100 4.640 0.000 0.000 0.271 235 D C -0.417 175.889 176.300 0.010 0.000 1.174 235 D CA -1.104 52.915 54.000 0.031 0.000 0.949 235 D CB 0.199 41.007 40.800 0.013 0.000 1.430 235 D HN -0.123 nan 8.370 nan 0.000 0.467 236 A N 0.069 122.876 122.820 -0.021 0.000 2.476 236 A HA 0.212 4.532 4.320 0.000 0.000 0.263 236 A C 0.049 177.580 177.584 -0.087 0.000 1.342 236 A CA -0.473 51.526 52.037 -0.063 0.000 0.926 236 A CB -1.424 17.551 19.000 -0.041 0.000 1.019 236 A HN 0.480 nan 8.150 nan 0.000 0.515 237 N N 0.000 118.652 118.700 -0.080 0.000 1.763 237 N HA 0.000 4.740 4.740 0.000 0.000 0.220 237 N CA 0.000 53.005 53.050 -0.075 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