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 1vam_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 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 D N 1.074 121.485 120.400 0.018 0.000 2.312 2 D HA 0.534 5.173 4.640 -0.001 0.000 0.248 2 D C -0.406 175.924 176.300 0.050 0.000 1.086 2 D CA 0.403 54.415 54.000 0.020 0.000 0.948 2 D CB 1.119 41.908 40.800 -0.017 0.000 1.162 2 D HN 0.379 nan 8.370 nan 0.000 0.446 3 T N 1.480 116.074 114.554 0.067 0.000 2.845 3 T HA 0.449 4.799 4.350 -0.001 0.000 0.288 3 T C 0.070 174.830 174.700 0.099 0.000 0.980 3 T CA -0.455 61.703 62.100 0.098 0.000 1.071 3 T CB 0.617 69.551 68.868 0.109 0.000 0.941 3 T HN 0.121 nan 8.240 nan 0.000 0.487 4 I N 3.208 123.857 120.570 0.132 0.000 2.619 4 I HA 0.467 4.637 4.170 -0.001 0.000 0.292 4 I C -0.765 175.469 176.117 0.196 0.000 1.100 4 I CA -0.833 60.543 61.300 0.126 0.000 1.043 4 I CB 2.190 40.175 38.000 -0.025 0.000 1.239 4 I HN 0.320 nan 8.210 nan 0.000 0.420 5 V N 4.759 124.785 119.914 0.186 0.000 2.525 5 V HA 0.856 4.976 4.120 -0.001 0.000 0.299 5 V C -0.143 176.090 176.094 0.230 0.000 1.034 5 V CA -0.382 62.043 62.300 0.208 0.000 0.863 5 V CB 1.752 33.686 31.823 0.186 0.000 0.999 5 V HN 0.923 nan 8.190 nan 0.000 0.423 6 A N 4.288 127.264 122.820 0.260 0.000 2.566 6 A HA 0.941 5.260 4.320 -0.001 0.000 0.292 6 A C -1.427 176.326 177.584 0.281 0.000 1.112 6 A CA -0.629 51.574 52.037 0.277 0.000 0.707 6 A CB 2.328 21.462 19.000 0.223 0.000 1.302 6 A HN 0.631 nan 8.150 nan 0.000 0.409 7 V N 2.219 122.323 119.914 0.316 0.000 2.326 7 V HA 0.364 4.483 4.120 -0.001 0.000 0.281 7 V C -0.267 175.941 176.094 0.190 0.000 1.015 7 V CA -0.373 62.078 62.300 0.252 0.000 0.823 7 V CB 0.939 32.936 31.823 0.290 0.000 1.009 7 V HN 0.970 nan 8.190 nan 0.000 0.436 8 E N 5.204 125.482 120.200 0.130 0.000 2.216 8 E HA 0.627 4.977 4.350 -0.001 0.000 0.279 8 E C -1.229 175.360 176.600 -0.019 0.000 0.997 8 E CA -0.913 55.534 56.400 0.078 0.000 0.817 8 E CB 1.807 31.574 29.700 0.112 0.000 1.096 8 E HN 0.351 nan 8.360 nan 0.000 0.393 9 L N 3.436 124.610 121.223 -0.081 0.000 2.360 9 L HA 0.227 4.566 4.340 -0.001 0.000 0.265 9 L C -0.606 176.296 176.870 0.053 0.000 1.066 9 L CA -0.264 54.444 54.840 -0.220 0.000 0.929 9 L CB 0.699 42.471 42.059 -0.479 0.000 1.306 9 L HN 0.637 nan 8.230 nan 0.000 0.434 10 D N 0.832 121.240 120.400 0.013 0.000 2.316 10 D HA 0.126 4.765 4.640 -0.001 0.000 0.245 10 D C 1.107 177.450 176.300 0.072 0.000 1.171 10 D CA 0.085 54.042 54.000 -0.071 0.000 0.856 10 D CB 1.402 41.886 40.800 -0.526 0.000 1.090 10 D HN 0.571 nan 8.370 nan 0.000 0.476 11 T N 1.119 115.786 114.554 0.188 0.000 3.065 11 T HA 0.038 4.387 4.350 -0.001 0.000 0.252 11 T C 0.439 175.341 174.700 0.338 0.000 1.099 11 T CA 0.055 62.281 62.100 0.209 0.000 1.063 11 T CB -0.015 68.980 68.868 0.212 0.000 0.948 11 T HN 0.378 nan 8.240 nan 0.000 0.506 12 Y N 2.747 123.135 120.300 0.146 0.000 2.331 12 Y HA 0.417 4.966 4.550 -0.001 0.000 0.326 12 Y C -2.932 173.018 175.900 0.083 0.000 1.020 12 Y CA -2.884 55.272 58.100 0.094 0.000 1.136 12 Y CB 2.117 40.550 38.460 -0.044 0.000 1.157 12 Y HN -0.114 nan 8.280 nan 0.000 0.444 13 P HA 0.074 nan 4.420 nan 0.000 0.268 13 P C -1.203 175.974 177.300 -0.204 0.000 1.282 13 P CA 0.319 63.316 63.100 -0.172 0.000 0.880 13 P CB 0.047 31.630 31.700 -0.195 0.000 0.971 14 N N 1.745 120.469 118.700 0.039 0.000 3.188 14 N HA 0.039 4.778 4.740 -0.001 0.000 0.279 14 N C 1.463 176.983 175.510 0.016 0.000 1.213 14 N CA -0.219 52.889 53.050 0.097 0.000 1.138 14 N CB 0.046 38.626 38.487 0.154 0.000 1.417 14 N HN 0.363 nan 8.380 nan 0.000 0.526 15 T N -3.035 111.500 114.554 -0.033 0.000 2.969 15 T HA -0.203 4.146 4.350 -0.001 0.000 0.271 15 T C 1.231 175.912 174.700 -0.032 0.000 1.127 15 T CA 1.032 63.100 62.100 -0.054 0.000 1.102 15 T CB -0.025 68.804 68.868 -0.064 0.000 0.855 15 T HN 0.184 nan 8.240 nan 0.000 0.536 16 D N 1.431 121.827 120.400 -0.007 0.000 2.317 16 D HA 0.069 4.708 4.640 -0.001 0.000 0.211 16 D C 1.479 177.770 176.300 -0.015 0.000 0.966 16 D CA 0.510 54.507 54.000 -0.006 0.000 0.876 16 D CB -0.139 40.667 40.800 0.009 0.000 0.927 16 D HN 0.799 nan 8.370 nan 0.000 0.519 17 I N -5.487 115.073 120.570 -0.017 0.000 3.936 17 I HA 0.518 4.688 4.170 -0.001 0.000 0.330 17 I C 1.179 177.265 176.117 -0.051 0.000 1.509 17 I CA 0.056 61.338 61.300 -0.030 0.000 1.126 17 I CB 0.737 38.725 38.000 -0.020 0.000 1.115 17 I HN -0.013 nan 8.210 nan 0.000 0.424 18 G N 0.851 109.614 108.800 -0.062 0.000 2.278 18 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.210 18 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.210 18 G C -0.221 174.591 174.900 -0.145 0.000 1.000 18 G CA -0.111 44.934 45.100 -0.092 0.000 0.635 18 G HN 0.419 nan 8.290 nan 0.000 0.495 19 D N 3.631 123.951 120.400 -0.134 0.000 2.586 19 D HA 0.332 4.971 4.640 -0.001 0.000 0.234 19 D C -1.357 174.742 176.300 -0.335 0.000 1.132 19 D CA -0.125 53.732 54.000 -0.238 0.000 0.860 19 D CB 1.108 41.886 40.800 -0.036 0.000 1.159 19 D HN 0.300 nan 8.370 nan 0.000 0.490 20 P HA 0.052 nan 4.420 nan 0.000 0.274 20 P C -0.169 176.780 177.300 -0.586 0.000 1.246 20 P CA -0.462 62.268 63.100 -0.616 0.000 0.795 20 P CB 0.586 31.730 31.700 -0.927 0.000 1.006 21 S N 0.074 115.509 115.700 -0.442 0.000 3.054 21 S HA 0.075 4.545 4.470 -0.001 0.000 0.243 21 S C -0.040 174.545 174.600 -0.024 0.000 1.013 21 S CA 0.286 58.386 58.200 -0.166 0.000 1.119 21 S CB -1.677 61.532 63.200 0.015 0.000 0.838 21 S HN 0.486 nan 8.310 nan 0.000 0.505 22 Y N -2.958 117.383 120.300 0.067 0.000 2.702 22 Y HA 0.543 5.094 4.550 0.001 0.000 0.336 22 Y C -3.406 172.638 175.900 0.241 0.000 1.203 22 Y CA -3.062 55.097 58.100 0.098 0.000 1.072 22 Y CB -0.004 38.496 38.460 0.066 0.000 1.327 22 Y HN -0.230 nan 8.280 nan 0.000 0.456 23 P HA 0.139 nan 4.420 nan 0.000 0.268 23 P C -0.910 176.670 177.300 0.466 0.000 1.204 23 P CA 0.894 64.142 63.100 0.247 0.000 0.768 23 P CB 0.740 32.446 31.700 0.010 0.000 0.842 24 H N 1.076 120.404 119.070 0.430 0.000 2.943 24 H HA 0.582 5.137 4.556 -0.001 0.000 0.323 24 H C -1.168 174.394 175.328 0.390 0.000 1.296 24 H CA -1.160 55.160 56.048 0.453 0.000 1.155 24 H CB 0.702 30.613 29.762 0.247 0.000 1.882 24 H HN 0.123 nan 8.280 nan 0.000 0.553 25 I N 0.310 121.078 120.570 0.330 0.000 2.493 25 I HA 0.601 4.771 4.170 -0.001 0.000 0.298 25 I C 0.394 176.622 176.117 0.185 0.000 0.998 25 I CA 0.230 61.585 61.300 0.091 0.000 1.137 25 I CB 1.692 39.680 38.000 -0.019 0.000 1.310 25 I HN 0.911 nan 8.210 nan 0.000 0.445 26 G N 6.056 114.937 108.800 0.135 0.000 2.692 26 G HA2 0.660 4.619 3.960 -0.001 0.000 0.291 26 G HA3 0.660 4.619 3.960 -0.001 0.000 0.291 26 G C -1.609 173.351 174.900 0.101 0.000 1.423 26 G CA -0.462 44.722 45.100 0.141 0.000 0.843 26 G HN 0.398 nan 8.290 nan 0.000 0.486 27 I N 1.750 122.352 120.570 0.053 0.000 2.390 27 I HA 0.249 4.418 4.170 -0.001 0.000 0.283 27 I C -1.112 175.007 176.117 0.004 0.000 1.016 27 I CA -0.768 60.564 61.300 0.053 0.000 1.151 27 I CB 1.758 39.777 38.000 0.031 0.000 1.293 27 I HN 0.226 nan 8.210 nan 0.000 0.458 28 D N 8.311 128.768 120.400 0.095 0.000 2.280 28 D HA 0.463 5.103 4.640 -0.001 0.000 0.236 28 D C -0.159 176.227 176.300 0.143 0.000 1.082 28 D CA -0.009 54.050 54.000 0.098 0.000 0.834 28 D CB 2.354 43.288 40.800 0.224 0.000 1.100 28 D HN 0.321 nan 8.370 nan 0.000 0.486 29 I N 2.436 123.050 120.570 0.073 0.000 2.464 29 I HA 0.085 4.254 4.170 -0.001 0.000 0.277 29 I C 0.401 176.580 176.117 0.103 0.000 1.040 29 I CA -0.489 60.883 61.300 0.121 0.000 1.153 29 I CB 0.553 38.628 38.000 0.125 0.000 1.274 29 I HN 0.276 nan 8.210 nan 0.000 0.469 30 K N 1.519 122.028 120.400 0.181 0.000 3.407 30 K HA -0.192 4.128 4.320 -0.001 0.000 0.312 30 K C 0.076 176.693 176.600 0.029 0.000 1.302 30 K CA 0.893 57.282 56.287 0.170 0.000 0.931 30 K CB -1.175 31.390 32.500 0.109 0.000 1.257 30 K HN 0.576 nan 8.250 nan 0.000 0.454 31 S N -0.964 114.617 115.700 -0.198 0.000 2.552 31 S HA 0.328 4.797 4.470 -0.001 0.000 0.272 31 S C 0.094 174.093 174.600 -1.002 0.000 1.150 31 S CA -0.349 57.495 58.200 -0.594 0.000 0.849 31 S CB 2.269 65.299 63.200 -0.283 0.000 1.113 31 S HN 0.097 nan 8.310 nan 0.000 0.458 32 V N 3.338 122.520 119.914 -1.221 0.000 3.217 32 V HA 0.247 4.367 4.120 -0.001 0.000 0.264 32 V C 0.789 176.705 176.094 -0.298 0.000 1.135 32 V CA 1.110 62.938 62.300 -0.788 0.000 1.142 32 V CB -0.574 30.971 31.823 -0.464 0.000 0.754 32 V HN 0.675 nan 8.190 nan 0.000 0.484 33 R N 1.433 121.771 120.500 -0.269 0.000 2.296 33 R HA 0.306 4.645 4.340 -0.001 0.000 0.327 33 R C 0.440 176.660 176.300 -0.133 0.000 1.137 33 R CA -0.083 55.926 56.100 -0.152 0.000 1.020 33 R CB 0.601 30.822 30.300 -0.132 0.000 1.110 33 R HN 0.346 nan 8.270 nan 0.000 0.499 34 S N 2.667 118.311 115.700 -0.093 0.000 2.561 34 S HA -0.050 4.419 4.470 -0.001 0.000 0.294 34 S C 1.197 175.711 174.600 -0.144 0.000 1.294 34 S CA -0.102 58.044 58.200 -0.091 0.000 1.055 34 S CB 0.659 63.840 63.200 -0.032 0.000 0.819 34 S HN 0.458 nan 8.310 nan 0.000 0.503 35 K N 1.295 121.545 120.400 -0.249 0.000 2.228 35 K HA 0.138 4.457 4.320 -0.001 0.000 0.202 35 K C 0.555 176.964 176.600 -0.318 0.000 1.051 35 K CA 0.883 56.941 56.287 -0.380 0.000 0.960 35 K CB -0.008 31.968 32.500 -0.874 0.000 0.743 35 K HN 0.614 nan 8.250 nan 0.000 0.458 36 K N 0.375 120.628 120.400 -0.244 0.000 2.569 36 K HA 0.139 4.458 4.320 -0.001 0.000 0.259 36 K C -1.275 175.318 176.600 -0.011 0.000 0.932 36 K CA -0.257 55.982 56.287 -0.081 0.000 0.833 36 K CB 1.605 34.101 32.500 -0.007 0.000 1.340 36 K HN 0.028 nan 8.250 nan 0.000 0.429 37 T N -0.543 114.033 114.554 0.037 0.000 2.831 37 T HA 0.941 5.290 4.350 -0.001 0.000 0.287 37 T C -1.062 173.725 174.700 0.145 0.000 1.070 37 T CA -0.835 61.323 62.100 0.097 0.000 1.010 37 T CB 1.883 70.776 68.868 0.042 0.000 1.264 37 T HN 0.695 nan 8.240 nan 0.000 0.532 38 A N 0.773 123.729 122.820 0.226 0.000 2.540 38 A HA 0.665 4.984 4.320 -0.001 0.000 0.297 38 A C -0.548 177.259 177.584 0.370 0.000 1.056 38 A CA -0.972 51.211 52.037 0.243 0.000 0.700 38 A CB 1.318 20.420 19.000 0.171 0.000 1.280 38 A HN 1.059 nan 8.150 nan 0.000 0.398 39 K N 0.784 121.394 120.400 0.351 0.000 2.485 39 K HA 0.195 4.515 4.320 -0.001 0.000 0.277 39 K C -0.925 175.902 176.600 0.377 0.000 0.990 39 K CA 0.391 56.878 56.287 0.333 0.000 0.994 39 K CB 0.410 32.810 32.500 -0.166 0.000 0.906 39 K HN 0.707 nan 8.250 nan 0.000 0.488 40 W N 4.615 126.038 121.300 0.204 0.000 2.900 40 W HA 0.273 4.931 4.660 -0.002 0.000 0.336 40 W C -1.307 175.303 176.519 0.150 0.000 1.064 40 W CA -1.350 56.098 57.345 0.172 0.000 1.237 40 W CB 0.575 30.145 29.460 0.185 0.000 1.391 40 W HN 0.639 nan 8.180 nan 0.000 0.468 41 N N 6.035 124.760 118.700 0.043 0.000 3.050 41 N HA 0.050 4.790 4.740 -0.001 0.000 0.289 41 N C 0.430 175.615 175.510 -0.541 0.000 1.209 41 N CA -0.140 52.797 53.050 -0.189 0.000 1.154 41 N CB 0.057 38.519 38.487 -0.042 0.000 1.444 41 N HN 0.422 nan 8.380 nan 0.000 0.529 42 M N 2.000 120.981 119.600 -1.032 0.000 2.409 42 M HA -0.103 4.376 4.480 -0.001 0.000 0.376 42 M C -0.310 175.635 176.300 -0.592 0.000 1.631 42 M CA 0.898 55.452 55.300 -1.243 0.000 0.987 42 M CB -0.193 31.749 32.600 -1.096 0.000 2.090 42 M HN 0.543 nan 8.290 nan 0.000 0.474 43 Q N 5.055 124.519 119.800 -0.560 0.000 2.706 43 Q HA 0.183 4.522 4.340 -0.001 0.000 0.250 43 Q C -0.486 175.309 176.000 -0.341 0.000 1.120 43 Q CA -0.333 55.129 55.803 -0.568 0.000 0.972 43 Q CB 0.297 28.477 28.738 -0.930 0.000 1.173 43 Q HN 0.811 nan 8.270 nan 0.000 0.522 44 N N 1.150 119.738 118.700 -0.187 0.000 2.225 44 N HA -0.088 4.651 4.740 -0.001 0.000 0.257 44 N C 1.036 176.522 175.510 -0.039 0.000 1.252 44 N CA 2.144 55.156 53.050 -0.064 0.000 0.833 44 N CB 0.266 38.710 38.487 -0.070 0.000 1.068 44 N HN 0.754 nan 8.380 nan 0.000 0.468 45 G N 1.895 110.713 108.800 0.030 0.000 2.268 45 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.240 45 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.240 45 G C -0.207 174.722 174.900 0.050 0.000 1.010 45 G CA 0.754 45.874 45.100 0.033 0.000 0.618 45 G HN 0.879 nan 8.290 nan 0.000 0.516 46 K N -0.055 120.382 120.400 0.061 0.000 2.306 46 K HA 0.817 5.136 4.320 -0.001 0.000 0.236 46 K C -0.258 176.438 176.600 0.160 0.000 1.013 46 K CA -0.997 55.345 56.287 0.091 0.000 0.857 46 K CB 2.483 35.018 32.500 0.059 0.000 1.214 46 K HN 0.156 nan 8.250 nan 0.000 0.449 47 V N 1.227 121.191 119.914 0.083 0.000 2.488 47 V HA 0.386 4.506 4.120 -0.001 0.000 0.277 47 V C 0.533 176.496 176.094 -0.219 0.000 1.046 47 V CA -0.056 62.200 62.300 -0.073 0.000 0.986 47 V CB 0.647 32.438 31.823 -0.053 0.000 0.989 47 V HN 0.900 nan 8.190 nan 0.000 0.475 48 G N 3.036 111.329 108.800 -0.846 0.000 2.568 48 G HA2 0.700 4.659 3.960 -0.001 0.000 0.313 48 G HA3 0.700 4.659 3.960 -0.001 0.000 0.313 48 G C -0.801 173.502 174.900 -0.995 0.000 1.227 48 G CA -0.513 43.878 45.100 -1.181 0.000 0.979 48 G HN 0.579 nan 8.290 nan 0.000 0.486 49 T N -0.097 114.134 114.554 -0.539 0.000 2.861 49 T HA 0.699 5.048 4.350 -0.001 0.000 0.287 49 T C -0.232 174.262 174.700 -0.344 0.000 1.003 49 T CA -0.128 61.757 62.100 -0.358 0.000 0.977 49 T CB 1.696 70.395 68.868 -0.280 0.000 0.996 49 T HN 0.965 nan 8.240 nan 0.000 0.448 50 A N 2.667 125.150 122.820 -0.562 0.000 2.374 50 A HA 0.791 5.111 4.320 -0.001 0.000 0.317 50 A C -1.028 176.139 177.584 -0.696 0.000 1.094 50 A CA -0.755 50.904 52.037 -0.630 0.000 0.765 50 A CB 1.004 19.421 19.000 -0.972 0.000 1.268 50 A HN 0.921 nan 8.150 nan 0.000 0.438 51 H N 1.321 120.245 119.070 -0.243 0.000 2.689 51 H HA 0.487 5.042 4.556 -0.001 0.000 0.346 51 H C -1.533 173.729 175.328 -0.111 0.000 1.037 51 H CA -0.268 55.694 56.048 -0.143 0.000 1.234 51 H CB 1.627 31.332 29.762 -0.096 0.000 1.572 51 H HN 0.469 nan 8.280 nan 0.000 0.524 52 I N 4.877 125.456 120.570 0.015 0.000 2.433 52 I HA 0.319 4.488 4.170 -0.001 0.000 0.292 52 I C 0.163 176.323 176.117 0.071 0.000 1.001 52 I CA -0.508 60.813 61.300 0.036 0.000 1.119 52 I CB 1.700 39.677 38.000 -0.038 0.000 1.289 52 I HN 0.425 nan 8.210 nan 0.000 0.438 53 I N 3.136 123.733 120.570 0.046 0.000 2.686 53 I HA 0.640 4.809 4.170 -0.001 0.000 0.295 53 I C -1.862 174.171 176.117 -0.139 0.000 1.114 53 I CA -0.996 60.269 61.300 -0.058 0.000 1.038 53 I CB 2.406 40.359 38.000 -0.077 0.000 1.238 53 I HN 0.595 nan 8.210 nan 0.000 0.420 54 Y N 4.710 124.680 120.300 -0.550 0.000 2.482 54 Y HA 0.578 5.127 4.550 -0.001 0.000 0.334 54 Y C -1.826 173.781 175.900 -0.489 0.000 1.091 54 Y CA -0.641 57.088 58.100 -0.618 0.000 1.027 54 Y CB 1.904 39.679 38.460 -1.142 0.000 1.306 54 Y HN 0.912 nan 8.280 nan 0.000 0.446 55 N N 0.897 118.882 118.700 -1.192 0.000 2.264 55 N HA 0.295 5.034 4.740 -0.001 0.000 0.288 55 N C -0.619 174.362 175.510 -0.882 0.000 1.094 55 N CA -0.232 52.342 53.050 -0.793 0.000 0.817 55 N CB 1.856 40.097 38.487 -0.409 0.000 1.604 55 N HN 0.419 nan 8.380 nan 0.000 0.473 56 S N 0.217 115.631 115.700 -0.476 0.000 2.522 56 S HA -0.043 4.427 4.470 -0.001 0.000 0.227 56 S C 1.326 175.809 174.600 -0.195 0.000 0.986 56 S CA 0.484 58.528 58.200 -0.260 0.000 0.929 56 S CB -0.455 62.717 63.200 -0.047 0.000 0.769 56 S HN 0.370 nan 8.310 nan 0.000 0.529 57 V N 3.506 123.298 119.914 -0.203 0.000 2.244 57 V HA -0.163 3.956 4.120 -0.001 0.000 0.244 57 V C 2.112 178.118 176.094 -0.148 0.000 1.042 57 V CA 2.184 64.397 62.300 -0.146 0.000 1.006 57 V CB -0.872 30.872 31.823 -0.132 0.000 0.641 57 V HN 0.747 nan 8.190 nan 0.000 0.446 58 D N -1.652 118.635 120.400 -0.187 0.000 2.368 58 D HA 0.026 4.666 4.640 -0.001 0.000 0.218 58 D C 0.610 176.804 176.300 -0.177 0.000 1.112 58 D CA -0.265 53.639 54.000 -0.159 0.000 0.834 58 D CB -0.228 40.485 40.800 -0.145 0.000 0.953 58 D HN 0.148 nan 8.370 nan 0.000 0.505 59 K N 0.544 120.804 120.400 -0.233 0.000 3.177 59 K HA -0.256 4.063 4.320 -0.001 0.000 0.266 59 K C -0.517 176.028 176.600 -0.092 0.000 0.937 59 K CA 0.505 56.692 56.287 -0.167 0.000 0.702 59 K CB -1.615 30.860 32.500 -0.042 0.000 1.365 59 K HN 0.524 nan 8.250 nan 0.000 0.466 60 R N 0.595 120.971 120.500 -0.208 0.000 2.360 60 R HA 0.309 4.649 4.340 -0.001 0.000 0.318 60 R C -0.328 176.012 176.300 0.066 0.000 0.950 60 R CA -1.041 55.029 56.100 -0.050 0.000 0.837 60 R CB 0.988 31.241 30.300 -0.079 0.000 1.165 60 R HN 0.022 nan 8.270 nan 0.000 0.458 61 L N 2.504 123.888 121.223 0.268 0.000 2.281 61 L HA 0.323 4.663 4.340 -0.001 0.000 0.285 61 L C -0.800 176.185 176.870 0.191 0.000 1.074 61 L CA 0.574 55.606 54.840 0.320 0.000 0.817 61 L CB 1.392 43.666 42.059 0.358 0.000 1.168 61 L HN 0.485 nan 8.230 nan 0.000 0.434 62 S N 3.502 119.277 115.700 0.126 0.000 2.548 62 S HA 0.958 5.427 4.470 -0.001 0.000 0.286 62 S C -0.837 173.809 174.600 0.076 0.000 1.098 62 S CA -0.409 57.843 58.200 0.085 0.000 0.930 62 S CB 1.852 65.070 63.200 0.030 0.000 1.070 62 S HN 0.916 nan 8.310 nan 0.000 0.480 63 A N 1.509 124.366 122.820 0.062 0.000 2.498 63 A HA 0.920 5.239 4.320 -0.001 0.000 0.298 63 A C -1.524 176.066 177.584 0.009 0.000 1.075 63 A CA -0.728 51.329 52.037 0.034 0.000 0.714 63 A CB 1.499 20.518 19.000 0.031 0.000 1.299 63 A HN 0.678 nan 8.150 nan 0.000 0.407 64 V N 1.356 121.266 119.914 -0.007 0.000 2.697 64 V HA 0.425 4.545 4.120 -0.001 0.000 0.300 64 V C -0.951 175.119 176.094 -0.040 0.000 1.115 64 V CA -0.443 61.854 62.300 -0.004 0.000 0.912 64 V CB 1.672 33.508 31.823 0.023 0.000 1.024 64 V HN 0.783 nan 8.190 nan 0.000 0.431 65 V N 4.454 124.304 119.914 -0.107 0.000 2.513 65 V HA 0.879 4.998 4.120 -0.001 0.000 0.299 65 V C -0.064 175.991 176.094 -0.064 0.000 1.035 65 V CA -0.182 62.007 62.300 -0.186 0.000 0.889 65 V CB 2.284 33.829 31.823 -0.463 0.000 0.988 65 V HN 1.052 nan 8.190 nan 0.000 0.440 66 S N 3.881 119.526 115.700 -0.093 0.000 2.556 66 S HA 0.781 5.250 4.470 -0.001 0.000 0.271 66 S C -1.533 172.969 174.600 -0.162 0.000 1.135 66 S CA -0.816 57.376 58.200 -0.013 0.000 0.858 66 S CB 1.456 64.681 63.200 0.042 0.000 1.114 66 S HN 0.387 nan 8.310 nan 0.000 0.468 67 Y N 1.338 121.707 120.300 0.114 0.000 2.528 67 Y HA 0.636 5.185 4.550 -0.002 0.000 0.335 67 Y C -2.187 173.739 175.900 0.044 0.000 1.093 67 Y CA -2.122 56.019 58.100 0.068 0.000 1.134 67 Y CB 1.255 39.770 38.460 0.092 0.000 1.253 67 Y HN 0.506 nan 8.280 nan 0.000 0.478 68 P HA 0.013 nan 4.420 nan 0.000 0.268 68 P C -0.831 176.530 177.300 0.102 0.000 1.205 68 P CA 0.066 63.229 63.100 0.105 0.000 0.771 68 P CB 0.501 32.246 31.700 0.076 0.000 0.858 69 N N -0.827 117.917 118.700 0.073 0.000 2.710 69 N HA -0.163 4.577 4.740 -0.001 0.000 0.249 69 N C -0.010 175.539 175.510 0.066 0.000 1.059 69 N CA 1.533 54.618 53.050 0.057 0.000 0.720 69 N CB -1.480 37.032 38.487 0.041 0.000 0.983 69 N HN 0.718 nan 8.380 nan 0.000 0.544 70 A N -1.206 121.671 122.820 0.096 0.000 2.701 70 A HA 0.727 5.046 4.320 -0.001 0.000 0.290 70 A C -1.097 176.557 177.584 0.117 0.000 1.267 70 A CA -0.620 51.480 52.037 0.105 0.000 0.709 70 A CB 0.926 20.013 19.000 0.144 0.000 1.352 70 A HN 0.055 nan 8.150 nan 0.000 0.519 71 D N 0.360 120.841 120.400 0.135 0.000 2.253 71 D HA 0.602 5.241 4.640 -0.001 0.000 0.249 71 D C -0.498 175.910 176.300 0.181 0.000 1.049 71 D CA 0.485 54.564 54.000 0.131 0.000 0.929 71 D CB 1.271 42.135 40.800 0.107 0.000 1.176 71 D HN 0.360 nan 8.370 nan 0.000 0.437 72 S N 0.527 116.309 115.700 0.137 0.000 2.454 72 S HA 0.727 5.197 4.470 -0.001 0.000 0.306 72 S C -0.348 174.331 174.600 0.131 0.000 1.100 72 S CA -0.897 57.382 58.200 0.132 0.000 1.087 72 S CB 1.688 64.934 63.200 0.076 0.000 1.019 72 S HN 0.519 nan 8.310 nan 0.000 0.480 73 A N 2.660 125.568 122.820 0.147 0.000 2.302 73 A HA 0.818 5.137 4.320 -0.001 0.000 0.285 73 A C 0.129 177.749 177.584 0.059 0.000 1.105 73 A CA -0.411 51.706 52.037 0.133 0.000 0.816 73 A CB 0.521 19.621 19.000 0.165 0.000 1.067 73 A HN 0.676 nan 8.150 nan 0.000 0.489 74 T N 0.035 114.627 114.554 0.064 0.000 2.932 74 T HA 0.564 4.913 4.350 -0.001 0.000 0.318 74 T C -1.503 173.234 174.700 0.061 0.000 1.265 74 T CA -0.329 61.798 62.100 0.045 0.000 1.036 74 T CB 1.571 70.463 68.868 0.040 0.000 1.209 74 T HN 1.285 nan 8.240 nan 0.000 0.484 75 V N 1.674 121.625 119.914 0.061 0.000 2.969 75 V HA 0.817 4.936 4.120 -0.001 0.000 0.304 75 V C -1.479 174.673 176.094 0.097 0.000 1.192 75 V CA -0.245 62.106 62.300 0.085 0.000 0.962 75 V CB 2.481 34.359 31.823 0.092 0.000 1.045 75 V HN 0.981 nan 8.190 nan 0.000 0.428 76 S N 4.214 119.987 115.700 0.121 0.000 2.595 76 S HA 0.873 5.342 4.470 -0.001 0.000 0.281 76 S C -1.966 172.776 174.600 0.236 0.000 1.117 76 S CA -0.515 57.769 58.200 0.140 0.000 0.873 76 S CB 2.020 65.269 63.200 0.081 0.000 1.108 76 S HN 0.987 nan 8.310 nan 0.000 0.477 77 Y N 2.007 122.347 120.300 0.066 0.000 2.424 77 Y HA 0.235 4.784 4.550 -0.001 0.000 0.323 77 Y C -1.867 174.080 175.900 0.078 0.000 1.174 77 Y CA -1.078 57.063 58.100 0.069 0.000 1.060 77 Y CB 1.093 39.602 38.460 0.081 0.000 1.314 77 Y HN 0.752 nan 8.280 nan 0.000 0.439 78 D N 5.721 125.849 120.400 -0.453 0.000 2.325 78 D HA 0.404 5.043 4.640 -0.001 0.000 0.251 78 D C -0.785 175.249 176.300 -0.443 0.000 1.196 78 D CA -0.152 53.654 54.000 -0.324 0.000 0.866 78 D CB 2.137 42.793 40.800 -0.239 0.000 1.101 78 D HN 0.365 nan 8.370 nan 0.000 0.476 79 V N 1.494 121.344 119.914 -0.108 0.000 2.777 79 V HA 0.172 4.292 4.120 -0.001 0.000 0.306 79 V C -1.704 174.455 176.094 0.107 0.000 1.112 79 V CA -0.874 61.426 62.300 -0.000 0.000 0.917 79 V CB 2.330 34.245 31.823 0.153 0.000 1.018 79 V HN 0.535 nan 8.190 nan 0.000 0.426 80 D N 5.681 126.106 120.400 0.042 0.000 2.468 80 D HA 0.279 4.919 4.640 -0.001 0.000 0.218 80 D C 1.262 177.549 176.300 -0.021 0.000 1.155 80 D CA -0.155 53.862 54.000 0.029 0.000 0.924 80 D CB 0.701 41.478 40.800 -0.038 0.000 1.029 80 D HN 0.551 nan 8.370 nan 0.000 0.515 81 L N 2.033 123.245 121.223 -0.018 0.000 2.129 81 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 81 L C 1.300 178.052 176.870 -0.196 0.000 1.087 81 L CA 0.999 55.788 54.840 -0.085 0.000 0.757 81 L CB -0.297 41.676 42.059 -0.143 0.000 0.896 81 L HN 0.346 nan 8.230 nan 0.000 0.434 82 D N 0.246 120.371 120.400 -0.457 0.000 2.158 82 D HA -0.187 4.452 4.640 -0.001 0.000 0.197 82 D C 1.842 177.818 176.300 -0.541 0.000 0.995 82 D CA 1.241 54.603 54.000 -1.064 0.000 0.846 82 D CB -0.387 39.807 40.800 -1.010 0.000 0.941 82 D HN 0.370 nan 8.370 nan 0.000 0.456 83 N N -0.074 118.475 118.700 -0.252 0.000 2.354 83 N HA -0.081 4.659 4.740 -0.001 0.000 0.179 83 N C 1.850 177.364 175.510 0.006 0.000 1.021 83 N CA 0.427 53.420 53.050 -0.094 0.000 0.887 83 N CB 0.037 38.488 38.487 -0.059 0.000 0.974 83 N HN 0.250 nan 8.380 nan 0.000 0.437 84 V N -0.786 119.144 119.914 0.027 0.000 3.263 84 V HA 0.301 4.421 4.120 -0.001 0.000 0.248 84 V C 0.452 176.635 176.094 0.150 0.000 1.145 84 V CA 0.333 62.687 62.300 0.090 0.000 1.107 84 V CB 0.209 32.087 31.823 0.093 0.000 0.797 84 V HN -0.023 nan 8.190 nan 0.000 0.467 85 L N 2.173 123.524 121.223 0.214 0.000 2.330 85 L HA 0.587 4.927 4.340 -0.001 0.000 0.271 85 L C -2.350 174.797 176.870 0.462 0.000 1.013 85 L CA -2.128 52.892 54.840 0.299 0.000 0.816 85 L CB 2.245 44.480 42.059 0.294 0.000 1.287 85 L HN 0.070 nan 8.230 nan 0.000 0.435 86 P HA 0.051 nan 4.420 nan 0.000 0.274 86 P C 0.059 177.386 177.300 0.045 0.000 1.231 86 P CA -0.290 62.941 63.100 0.219 0.000 0.790 86 P CB 1.130 32.914 31.700 0.140 0.000 0.951 87 E N 1.247 121.254 120.200 -0.322 0.000 2.097 87 E HA -0.171 4.179 4.350 -0.001 0.000 0.196 87 E C -0.316 175.995 176.600 -0.481 0.000 1.000 87 E CA 1.295 57.156 56.400 -0.899 0.000 0.804 87 E CB -0.033 29.164 29.700 -0.838 0.000 0.740 87 E HN 0.438 nan 8.360 nan 0.000 0.454 88 W N 0.015 121.209 121.300 -0.176 0.000 2.551 88 W HA 0.417 5.076 4.660 -0.001 0.000 0.330 88 W C -0.301 176.188 176.519 -0.049 0.000 1.063 88 W CA -0.765 56.518 57.345 -0.103 0.000 1.222 88 W CB 1.485 30.852 29.460 -0.155 0.000 1.349 88 W HN -0.120 nan 8.180 nan 0.000 0.536 89 V N -0.200 119.835 119.914 0.202 0.000 3.080 89 V HA 0.677 4.797 4.120 -0.001 0.000 0.311 89 V C -0.940 175.197 176.094 0.071 0.000 1.389 89 V CA -1.719 60.643 62.300 0.104 0.000 1.049 89 V CB 2.126 33.981 31.823 0.053 0.000 1.078 89 V HN 0.539 nan 8.190 nan 0.000 0.468 90 R N -0.167 120.326 120.500 -0.012 0.000 2.795 90 R HA 0.849 5.189 4.340 -0.001 0.000 0.275 90 R C -1.278 174.896 176.300 -0.210 0.000 0.981 90 R CA -0.406 55.657 56.100 -0.061 0.000 0.917 90 R CB 2.384 32.647 30.300 -0.062 0.000 1.202 90 R HN 1.054 nan 8.270 nan 0.000 0.469 91 V N -1.411 118.340 119.914 -0.271 0.000 3.019 91 V HA 1.040 5.159 4.120 -0.001 0.000 0.317 91 V C 0.008 175.807 176.094 -0.492 0.000 1.094 91 V CA -0.494 61.491 62.300 -0.524 0.000 1.000 91 V CB 1.827 33.321 31.823 -0.550 0.000 1.060 91 V HN 0.936 nan 8.190 nan 0.000 0.443 92 G N 0.890 109.101 108.800 -0.982 0.000 2.441 92 G HA2 0.532 4.492 3.960 -0.001 0.000 0.294 92 G HA3 0.532 4.492 3.960 -0.001 0.000 0.294 92 G C -2.019 172.289 174.900 -0.987 0.000 1.393 92 G CA -1.003 43.653 45.100 -0.739 0.000 0.796 92 G HN 0.882 nan 8.290 nan 0.000 0.494 93 L N 0.669 121.508 121.223 -0.640 0.000 2.334 93 L HA 0.792 5.131 4.340 -0.001 0.000 0.276 93 L C 0.358 177.174 176.870 -0.089 0.000 1.014 93 L CA -0.824 53.721 54.840 -0.491 0.000 0.815 93 L CB 1.954 43.518 42.059 -0.824 0.000 1.268 93 L HN 0.599 nan 8.230 nan 0.000 0.428 94 S N 1.499 117.160 115.700 -0.065 0.000 2.671 94 S HA 0.984 5.453 4.470 -0.001 0.000 0.299 94 S C -1.263 173.258 174.600 -0.132 0.000 1.116 94 S CA -0.081 58.050 58.200 -0.115 0.000 0.912 94 S CB 2.122 65.170 63.200 -0.253 0.000 1.130 94 S HN 0.849 nan 8.310 nan 0.000 0.501 95 A N 1.089 123.836 122.820 -0.120 0.000 2.581 95 A HA 0.714 5.034 4.320 -0.001 0.000 0.294 95 A C -0.807 176.738 177.584 -0.065 0.000 1.035 95 A CA -0.124 51.866 52.037 -0.079 0.000 0.684 95 A CB 0.584 19.543 19.000 -0.068 0.000 1.282 95 A HN 1.894 nan 8.150 nan 0.000 0.417 96 S N -0.505 115.174 115.700 -0.035 0.000 2.588 96 S HA 0.934 5.403 4.470 -0.001 0.000 0.269 96 S C -0.449 174.144 174.600 -0.010 0.000 1.157 96 S CA 0.143 58.324 58.200 -0.032 0.000 0.824 96 S CB 1.413 64.587 63.200 -0.043 0.000 1.126 96 S HN 2.334 nan 8.310 nan 0.000 0.464 97 T N -1.793 112.748 114.554 -0.021 0.000 2.887 97 T HA 0.937 5.286 4.350 -0.001 0.000 0.292 97 T C 0.416 175.085 174.700 -0.052 0.000 1.087 97 T CA -0.238 61.850 62.100 -0.019 0.000 1.009 97 T CB 1.264 70.126 68.868 -0.009 0.000 1.203 97 T HN 1.410 nan 8.240 nan 0.000 0.518 98 G N -0.226 108.523 108.800 -0.084 0.000 3.418 98 G HA2 0.448 4.407 3.960 -0.001 0.000 0.179 98 G HA3 0.448 4.407 3.960 -0.001 0.000 0.179 98 G C 0.467 175.257 174.900 -0.184 0.000 1.212 98 G CA -0.065 44.956 45.100 -0.131 0.000 0.935 98 G HN 0.799 nan 8.290 nan 0.000 0.716 99 L N -0.449 120.588 121.223 -0.310 0.000 2.046 99 L HA 0.276 4.615 4.340 -0.001 0.000 0.208 99 L C 0.461 177.044 176.870 -0.478 0.000 1.077 99 L CA 1.106 55.678 54.840 -0.445 0.000 0.747 99 L CB -0.595 41.060 42.059 -0.673 0.000 0.896 99 L HN 0.313 nan 8.230 nan 0.000 0.432 100 Y N 0.686 120.875 120.300 -0.184 0.000 2.403 100 Y HA 0.513 5.063 4.550 -0.000 0.000 0.323 100 Y C 0.411 176.259 175.900 -0.087 0.000 1.226 100 Y CA -1.228 56.789 58.100 -0.138 0.000 1.235 100 Y CB 0.743 39.079 38.460 -0.206 0.000 1.248 100 Y HN 0.051 nan 8.280 nan 0.000 0.489 101 K N 0.485 120.976 120.400 0.151 0.000 2.439 101 K HA 0.787 5.107 4.320 -0.001 0.000 0.260 101 K C -1.600 175.058 176.600 0.096 0.000 1.032 101 K CA -0.932 55.407 56.287 0.086 0.000 0.882 101 K CB 3.307 35.839 32.500 0.053 0.000 1.420 101 K HN 0.828 nan 8.250 nan 0.000 0.455 102 E N -0.550 119.697 120.200 0.078 0.000 2.392 102 E HA 0.151 4.500 4.350 -0.001 0.000 0.281 102 E C -1.495 175.151 176.600 0.076 0.000 1.088 102 E CA -0.991 55.461 56.400 0.086 0.000 0.850 102 E CB 1.113 30.879 29.700 0.111 0.000 1.267 102 E HN 0.649 nan 8.360 nan 0.000 0.438 103 T N -0.214 114.391 114.554 0.084 0.000 2.780 103 T HA 0.365 4.715 4.350 -0.001 0.000 0.294 103 T C -0.244 174.518 174.700 0.104 0.000 0.949 103 T CA -0.743 61.404 62.100 0.078 0.000 1.074 103 T CB -0.017 68.897 68.868 0.076 0.000 0.910 103 T HN 0.489 nan 8.240 nan 0.000 0.501 104 N N 2.467 121.214 118.700 0.077 0.000 3.234 104 N HA 0.217 4.956 4.740 -0.001 0.000 0.272 104 N C -0.630 174.925 175.510 0.074 0.000 1.254 104 N CA -0.503 52.598 53.050 0.085 0.000 1.087 104 N CB 0.620 39.127 38.487 0.034 0.000 1.356 104 N HN 0.551 nan 8.380 nan 0.000 0.511 105 T N 1.743 116.372 114.554 0.126 0.000 2.856 105 T HA 0.308 4.657 4.350 -0.001 0.000 0.292 105 T C 0.194 174.994 174.700 0.167 0.000 0.980 105 T CA -0.146 62.020 62.100 0.110 0.000 1.091 105 T CB 1.060 69.999 68.868 0.118 0.000 0.936 105 T HN 0.139 nan 8.240 nan 0.000 0.503 106 I N 4.261 124.888 120.570 0.095 0.000 2.378 106 I HA 0.278 4.448 4.170 -0.001 0.000 0.291 106 I C 0.328 176.596 176.117 0.253 0.000 0.992 106 I CA -0.556 60.843 61.300 0.165 0.000 1.154 106 I CB 1.659 39.655 38.000 -0.007 0.000 1.315 106 I HN 0.608 nan 8.210 nan 0.000 0.448 107 L N 4.844 126.281 121.223 0.357 0.000 2.693 107 L HA 0.209 4.548 4.340 -0.001 0.000 0.235 107 L C 0.159 177.305 176.870 0.460 0.000 1.127 107 L CA 0.227 55.296 54.840 0.380 0.000 0.914 107 L CB 0.062 42.260 42.059 0.232 0.000 1.193 107 L HN 0.748 nan 8.230 nan 0.000 0.502 108 S N -2.329 113.711 115.700 0.567 0.000 2.675 108 S HA 0.405 4.874 4.470 -0.001 0.000 0.297 108 S C -2.090 172.916 174.600 0.677 0.000 1.035 108 S CA -0.881 57.605 58.200 0.476 0.000 0.852 108 S CB 0.742 64.112 63.200 0.284 0.000 1.051 108 S HN 0.119 nan 8.310 nan 0.000 0.451 109 W N 2.307 123.892 121.300 0.474 0.000 3.129 109 W HA 0.792 5.451 4.660 -0.001 0.000 0.333 109 W C -1.384 175.393 176.519 0.431 0.000 1.141 109 W CA -0.570 57.093 57.345 0.530 0.000 1.224 109 W CB 1.910 31.759 29.460 0.648 0.000 1.393 109 W HN 0.914 nan 8.180 nan 0.000 0.499 110 S N 4.674 120.604 115.700 0.384 0.000 2.570 110 S HA 0.833 5.303 4.470 -0.001 0.000 0.286 110 S C -1.823 172.683 174.600 -0.156 0.000 1.099 110 S CA -0.533 57.642 58.200 -0.041 0.000 0.913 110 S CB 2.327 65.574 63.200 0.077 0.000 1.085 110 S HN 0.341 nan 8.310 nan 0.000 0.480 111 F N 0.753 120.251 119.950 -0.754 0.000 2.650 111 F HA 0.589 5.115 4.527 -0.001 0.000 0.310 111 F C -1.377 174.142 175.800 -0.468 0.000 1.112 111 F CA 0.020 57.621 58.000 -0.665 0.000 0.986 111 F CB 1.698 40.034 39.000 -1.106 0.000 1.285 111 F HN 0.528 nan 8.300 nan 0.000 0.440 112 T N 3.196 117.197 114.554 -0.922 0.000 2.971 112 T HA 0.575 4.925 4.350 -0.001 0.000 0.304 112 T C -1.381 172.924 174.700 -0.658 0.000 1.038 112 T CA -0.752 61.056 62.100 -0.486 0.000 1.007 112 T CB 1.785 70.520 68.868 -0.222 0.000 1.055 112 T HN 0.519 nan 8.240 nan 0.000 0.451 113 S N 2.193 117.745 115.700 -0.246 0.000 2.521 113 S HA 0.693 5.163 4.470 -0.001 0.000 0.295 113 S C -0.926 173.683 174.600 0.015 0.000 1.098 113 S CA -0.852 57.326 58.200 -0.037 0.000 0.999 113 S CB 1.336 64.665 63.200 0.214 0.000 1.034 113 S HN 0.536 nan 8.310 nan 0.000 0.483 114 K N 1.640 122.056 120.400 0.027 0.000 2.498 114 K HA 0.591 4.911 4.320 -0.001 0.000 0.254 114 K C -1.891 174.712 176.600 0.006 0.000 0.933 114 K CA -0.806 55.482 56.287 0.002 0.000 0.806 114 K CB 1.808 34.287 32.500 -0.036 0.000 1.301 114 K HN 0.241 nan 8.250 nan 0.000 0.432 115 L N 3.188 124.402 121.223 -0.015 0.000 2.427 115 L HA 0.364 4.703 4.340 -0.001 0.000 0.264 115 L C -1.225 175.627 176.870 -0.029 0.000 0.989 115 L CA -0.475 54.345 54.840 -0.033 0.000 0.865 115 L CB 1.279 43.286 42.059 -0.086 0.000 1.209 115 L HN 0.426 nan 8.230 nan 0.000 0.430 116 K N 1.276 121.659 120.400 -0.029 0.000 2.183 116 K HA 0.643 4.962 4.320 -0.001 0.000 0.274 116 K C 0.035 176.624 176.600 -0.018 0.000 1.009 116 K CA -0.108 56.161 56.287 -0.031 0.000 0.888 116 K CB 1.711 34.185 32.500 -0.043 0.000 1.078 116 K HN 0.470 nan 8.250 nan 0.000 0.459 117 S N 1.556 117.252 115.700 -0.007 0.000 2.738 117 S HA 0.214 4.684 4.470 -0.001 0.000 0.284 117 S C 0.738 175.342 174.600 0.007 0.000 1.146 117 S CA -0.534 57.670 58.200 0.006 0.000 0.997 117 S CB 0.761 63.973 63.200 0.019 0.000 1.081 117 S HN 0.636 nan 8.310 nan 0.000 0.553 118 N N 0.893 119.601 118.700 0.013 0.000 2.188 118 N HA -0.005 4.735 4.740 -0.001 0.000 0.184 118 N C 0.170 175.690 175.510 0.017 0.000 1.018 118 N CA 1.003 54.060 53.050 0.012 0.000 0.858 118 N CB -0.202 38.294 38.487 0.016 0.000 0.989 118 N HN 0.603 nan 8.380 nan 0.000 0.426 119 S N 0.454 116.169 115.700 0.025 0.000 2.510 119 S HA 0.137 4.606 4.470 -0.001 0.000 0.279 119 S C 0.264 174.890 174.600 0.043 0.000 1.284 119 S CA -0.882 57.338 58.200 0.034 0.000 1.059 119 S CB 0.370 63.594 63.200 0.040 0.000 0.901 119 S HN 0.324 nan 8.310 nan 0.000 0.491 120 T N 1.061 115.643 114.554 0.046 0.000 2.866 120 T HA 0.057 4.406 4.350 -0.001 0.000 0.293 120 T C 0.751 175.532 174.700 0.136 0.000 1.005 120 T CA 0.491 62.628 62.100 0.063 0.000 1.162 120 T CB -0.273 68.627 68.868 0.053 0.000 0.968 120 T HN 1.079 nan 8.240 nan 0.000 0.530 121 H N 0.152 119.221 119.070 -0.001 0.000 4.407 121 H HA -0.160 4.396 4.556 -0.001 0.000 0.114 121 H C -0.175 175.155 175.328 0.003 0.000 0.643 121 H CA 1.652 57.700 56.048 -0.000 0.000 1.216 121 H CB -1.160 28.603 29.762 0.002 0.000 0.587 121 H HN 0.784 nan 8.280 nan 0.000 0.633 122 E N 2.078 122.358 120.200 0.134 0.000 2.383 122 E HA 0.333 4.682 4.350 -0.001 0.000 0.257 122 E C -0.371 176.244 176.600 0.025 0.000 1.079 122 E CA 0.958 57.418 56.400 0.100 0.000 0.934 122 E CB 0.588 30.333 29.700 0.075 0.000 0.978 122 E HN 0.312 nan 8.360 nan 0.000 0.462 123 T N 3.946 118.512 114.554 0.020 0.000 3.172 123 T HA 0.366 4.715 4.350 -0.001 0.000 0.320 123 T C -0.835 173.874 174.700 0.016 0.000 1.085 123 T CA -1.018 61.073 62.100 -0.015 0.000 1.052 123 T CB 0.847 69.669 68.868 -0.076 0.000 1.107 123 T HN 0.175 nan 8.240 nan 0.000 0.458 124 N N 1.758 120.469 118.700 0.019 0.000 2.400 124 N HA 0.809 5.548 4.740 -0.001 0.000 0.288 124 N C -0.799 174.735 175.510 0.039 0.000 1.024 124 N CA -0.425 52.653 53.050 0.046 0.000 0.894 124 N CB 1.900 40.422 38.487 0.058 0.000 1.173 124 N HN 0.893 nan 8.380 nan 0.000 0.487 125 A N 1.383 124.238 122.820 0.059 0.000 2.515 125 A HA 0.800 5.119 4.320 -0.001 0.000 0.296 125 A C -1.603 176.042 177.584 0.101 0.000 1.094 125 A CA -0.555 51.517 52.037 0.057 0.000 0.718 125 A CB 1.399 20.410 19.000 0.017 0.000 1.307 125 A HN 0.535 nan 8.150 nan 0.000 0.408 126 L N 0.913 122.205 121.223 0.115 0.000 2.455 126 L HA 0.826 5.166 4.340 -0.001 0.000 0.264 126 L C -1.262 175.690 176.870 0.138 0.000 0.968 126 L CA -0.053 54.884 54.840 0.162 0.000 0.827 126 L CB 2.182 44.382 42.059 0.236 0.000 1.317 126 L HN 1.000 nan 8.230 nan 0.000 0.407 127 H N 4.023 123.080 119.070 -0.021 0.000 3.042 127 H HA 0.654 5.210 4.556 -0.001 0.000 0.345 127 H C -1.931 173.306 175.328 -0.152 0.000 1.052 127 H CA -0.610 55.343 56.048 -0.159 0.000 1.311 127 H CB 1.185 30.863 29.762 -0.141 0.000 1.810 127 H HN 0.522 nan 8.280 nan 0.000 0.505 128 F N 3.208 122.619 119.950 -0.899 0.000 2.588 128 F HA 0.676 5.202 4.527 -0.001 0.000 0.314 128 F C -1.397 173.762 175.800 -1.070 0.000 1.069 128 F CA -1.450 55.965 58.000 -0.974 0.000 0.931 128 F CB 1.876 40.210 39.000 -1.110 0.000 1.260 128 F HN 0.562 nan 8.300 nan 0.000 0.465 129 M N 3.886 123.094 119.600 -0.654 0.000 2.206 129 M HA 0.546 5.025 4.480 -0.001 0.000 0.272 129 M C -2.565 173.469 176.300 -0.443 0.000 1.012 129 M CA -0.263 54.771 55.300 -0.444 0.000 0.986 129 M CB 1.334 33.779 32.600 -0.258 0.000 1.740 129 M HN 0.656 nan 8.290 nan 0.000 0.472 130 F N 4.122 124.035 119.950 -0.061 0.000 2.388 130 F HA 0.457 4.983 4.527 -0.001 0.000 0.358 130 F C 0.816 176.446 175.800 -0.283 0.000 1.122 130 F CA -0.505 57.340 58.000 -0.259 0.000 1.056 130 F CB 0.960 39.659 39.000 -0.501 0.000 1.155 130 F HN 0.610 nan 8.300 nan 0.000 0.461 131 N N 1.832 120.480 118.700 -0.086 0.000 2.197 131 N HA 0.089 4.828 4.740 -0.001 0.000 0.201 131 N C -0.548 174.920 175.510 -0.070 0.000 1.148 131 N CA 0.302 53.331 53.050 -0.036 0.000 0.883 131 N CB 0.614 39.106 38.487 0.009 0.000 1.012 131 N HN 0.657 nan 8.380 nan 0.000 0.507 132 Q N -0.089 119.606 119.800 -0.174 0.000 2.280 132 Q HA 0.331 4.670 4.340 -0.001 0.000 0.259 132 Q C -1.532 174.377 176.000 -0.152 0.000 0.964 132 Q CA -0.407 55.351 55.803 -0.075 0.000 0.844 132 Q CB 1.814 30.560 28.738 0.014 0.000 1.334 132 Q HN -0.019 nan 8.270 nan 0.000 0.423 133 F N 1.178 121.200 119.950 0.120 0.000 2.420 133 F HA 0.407 4.933 4.527 -0.001 0.000 0.342 133 F C 0.975 176.807 175.800 0.053 0.000 1.113 133 F CA -0.570 57.474 58.000 0.072 0.000 1.059 133 F CB 1.464 40.471 39.000 0.012 0.000 1.128 133 F HN 0.413 nan 8.300 nan 0.000 0.475 134 S N 1.673 117.497 115.700 0.207 0.000 2.681 134 S HA 0.348 4.818 4.470 -0.001 0.000 0.270 134 S C 0.847 175.508 174.600 0.102 0.000 1.209 134 S CA -0.853 57.423 58.200 0.126 0.000 0.988 134 S CB 1.246 64.500 63.200 0.090 0.000 1.006 134 S HN 0.607 nan 8.310 nan 0.000 0.558 135 K N 0.037 120.476 120.400 0.065 0.000 2.211 135 K HA 0.091 4.410 4.320 -0.001 0.000 0.203 135 K C 0.154 176.769 176.600 0.025 0.000 1.050 135 K CA 1.169 57.481 56.287 0.041 0.000 0.945 135 K CB -0.082 32.436 32.500 0.029 0.000 0.732 135 K HN 0.568 nan 8.250 nan 0.000 0.451 136 D N 0.393 120.809 120.400 0.027 0.000 2.607 136 D HA 0.039 4.678 4.640 -0.001 0.000 0.318 136 D C -1.085 175.221 176.300 0.011 0.000 1.212 136 D CA -0.395 53.610 54.000 0.007 0.000 0.861 136 D CB 0.294 41.093 40.800 -0.002 0.000 1.064 136 D HN -0.187 nan 8.370 nan 0.000 0.500 137 Q N 2.177 121.990 119.800 0.021 0.000 2.489 137 Q HA 0.067 4.407 4.340 -0.001 0.000 0.231 137 Q C 1.020 177.008 176.000 -0.020 0.000 1.273 137 Q CA 0.281 56.104 55.803 0.032 0.000 0.898 137 Q CB 0.263 29.029 28.738 0.047 0.000 1.545 137 Q HN 0.218 nan 8.270 nan 0.000 0.538 138 K N 1.218 121.591 120.400 -0.045 0.000 2.360 138 K HA -0.135 4.185 4.320 -0.001 0.000 0.201 138 K C 0.214 176.681 176.600 -0.222 0.000 1.046 138 K CA 1.238 57.448 56.287 -0.129 0.000 0.945 138 K CB 0.316 32.731 32.500 -0.142 0.000 0.750 138 K HN 0.578 nan 8.250 nan 0.000 0.464 139 D N -0.010 120.309 120.400 -0.136 0.000 2.340 139 D HA 0.024 4.664 4.640 -0.001 0.000 0.217 139 D C 0.238 176.433 176.300 -0.175 0.000 1.081 139 D CA 0.057 53.929 54.000 -0.213 0.000 0.842 139 D CB 0.007 40.755 40.800 -0.087 0.000 0.934 139 D HN 0.033 nan 8.370 nan 0.000 0.511 140 L N 0.790 121.965 121.223 -0.078 0.000 2.356 140 L HA 0.433 4.772 4.340 -0.001 0.000 0.277 140 L C -0.296 176.578 176.870 0.006 0.000 0.996 140 L CA -0.951 53.868 54.840 -0.034 0.000 0.822 140 L CB 2.614 44.634 42.059 -0.064 0.000 1.256 140 L HN -0.186 nan 8.230 nan 0.000 0.413 141 I N 4.988 125.580 120.570 0.036 0.000 2.294 141 I HA 0.167 4.336 4.170 -0.001 0.000 0.295 141 I C -0.157 175.962 176.117 0.003 0.000 1.098 141 I CA -0.177 61.144 61.300 0.035 0.000 1.277 141 I CB 0.445 38.457 38.000 0.019 0.000 1.434 141 I HN 0.332 nan 8.210 nan 0.000 0.498 142 L N 7.589 128.803 121.223 -0.015 0.000 2.278 142 L HA 0.300 4.639 4.340 -0.001 0.000 0.287 142 L C 0.075 176.926 176.870 -0.032 0.000 1.072 142 L CA -0.197 54.622 54.840 -0.035 0.000 0.819 142 L CB 0.348 42.378 42.059 -0.049 0.000 1.176 142 L HN 0.587 nan 8.230 nan 0.000 0.435 143 Q N 2.054 121.833 119.800 -0.036 0.000 2.266 143 Q HA 0.618 4.958 4.340 -0.001 0.000 0.261 143 Q C 0.623 176.591 176.000 -0.054 0.000 0.985 143 Q CA -0.087 55.692 55.803 -0.041 0.000 0.873 143 Q CB 2.434 31.148 28.738 -0.039 0.000 1.306 143 Q HN 0.815 nan 8.270 nan 0.000 0.447 144 G N 2.209 110.977 108.800 -0.053 0.000 2.527 144 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.268 144 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.268 144 G C -0.181 174.688 174.900 -0.051 0.000 1.175 144 G CA 0.197 45.263 45.100 -0.056 0.000 0.962 144 G HN 0.703 nan 8.290 nan 0.000 0.560 145 D N 1.946 122.314 120.400 -0.053 0.000 2.328 145 D HA 0.501 5.140 4.640 -0.001 0.000 0.221 145 D C 1.331 177.599 176.300 -0.054 0.000 1.072 145 D CA 0.922 54.893 54.000 -0.048 0.000 0.850 145 D CB -0.020 40.754 40.800 -0.043 0.000 0.922 145 D HN 0.870 nan 8.370 nan 0.000 0.516 146 A N 0.828 123.609 122.820 -0.064 0.000 2.477 146 A HA 0.481 4.800 4.320 -0.001 0.000 0.246 146 A C 0.729 178.267 177.584 -0.077 0.000 1.078 146 A CA 0.073 52.061 52.037 -0.081 0.000 0.770 146 A CB 0.055 18.999 19.000 -0.094 0.000 1.011 146 A HN 0.169 nan 8.150 nan 0.000 0.494 147 T N -0.666 113.836 114.554 -0.087 0.000 2.883 147 T HA 0.781 5.130 4.350 -0.001 0.000 0.301 147 T C -0.283 174.357 174.700 -0.100 0.000 1.158 147 T CA -0.111 61.944 62.100 -0.075 0.000 1.007 147 T CB 1.488 70.327 68.868 -0.047 0.000 1.186 147 T HN 1.139 nan 8.240 nan 0.000 0.499 148 T N -2.261 112.247 114.554 -0.077 0.000 2.926 148 T HA 0.829 5.179 4.350 -0.001 0.000 0.289 148 T C 1.081 175.782 174.700 0.002 0.000 1.054 148 T CA -0.083 61.976 62.100 -0.069 0.000 1.015 148 T CB 1.259 70.099 68.868 -0.046 0.000 1.167 148 T HN 2.029 nan 8.240 nan 0.000 0.526 149 G N 0.875 109.707 108.800 0.053 0.000 2.424 149 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.207 149 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.207 149 G C 0.398 175.337 174.900 0.064 0.000 1.061 149 G CA -0.015 45.124 45.100 0.066 0.000 0.657 149 G HN 1.527 nan 8.290 nan 0.000 0.508 150 T N 1.238 115.818 114.554 0.044 0.000 2.734 150 T HA 0.409 4.759 4.350 -0.001 0.000 0.269 150 T C 0.435 175.174 174.700 0.066 0.000 0.964 150 T CA 0.824 62.950 62.100 0.044 0.000 1.226 150 T CB 0.525 69.410 68.868 0.028 0.000 0.910 150 T HN 0.645 nan 8.240 nan 0.000 0.534 151 D N 2.025 122.466 120.400 0.068 0.000 3.076 151 D HA -0.170 4.470 4.640 -0.001 0.000 0.218 151 D C 1.285 177.650 176.300 0.108 0.000 1.156 151 D CA 2.058 56.104 54.000 0.078 0.000 0.921 151 D CB -1.542 39.304 40.800 0.076 0.000 1.113 151 D HN 1.294 nan 8.370 nan 0.000 0.418 152 G N -1.186 107.688 108.800 0.125 0.000 2.148 152 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.254 152 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.254 152 G C 0.192 175.271 174.900 0.299 0.000 0.981 152 G CA 0.347 45.555 45.100 0.181 0.000 0.670 152 G HN 0.464 nan 8.290 nan 0.000 0.528 153 N N -0.621 118.214 118.700 0.225 0.000 2.485 153 N HA 0.654 5.393 4.740 -0.001 0.000 0.280 153 N C -0.488 175.012 175.510 -0.017 0.000 1.205 153 N CA -0.626 52.554 53.050 0.217 0.000 0.959 153 N CB 1.656 40.223 38.487 0.132 0.000 1.206 153 N HN 0.296 nan 8.380 nan 0.000 0.545 154 L N 1.164 122.210 121.223 -0.294 0.000 2.276 154 L HA 0.325 4.665 4.340 -0.001 0.000 0.286 154 L C -0.516 176.211 176.870 -0.238 0.000 1.024 154 L CA -0.296 54.245 54.840 -0.498 0.000 0.826 154 L CB 0.482 41.910 42.059 -1.051 0.000 1.211 154 L HN 0.273 nan 8.230 nan 0.000 0.422 155 E N 5.936 126.045 120.200 -0.152 0.000 2.089 155 E HA 0.166 4.515 4.350 -0.001 0.000 0.284 155 E C 0.751 177.290 176.600 -0.102 0.000 1.023 155 E CA -0.113 56.235 56.400 -0.086 0.000 0.819 155 E CB 1.602 31.273 29.700 -0.048 0.000 1.076 155 E HN 0.765 nan 8.360 nan 0.000 0.396 156 L N 1.554 122.721 121.223 -0.094 0.000 2.131 156 L HA -0.059 4.280 4.340 -0.001 0.000 0.206 156 L C 1.319 178.146 176.870 -0.071 0.000 1.087 156 L CA 1.029 55.810 54.840 -0.099 0.000 0.767 156 L CB -0.162 41.833 42.059 -0.107 0.000 0.917 156 L HN 0.428 nan 8.230 nan 0.000 0.441 157 T N -3.372 111.154 114.554 -0.046 0.000 2.916 157 T HA 0.500 4.849 4.350 -0.001 0.000 0.292 157 T C -0.222 174.463 174.700 -0.025 0.000 1.055 157 T CA -1.021 61.058 62.100 -0.036 0.000 1.009 157 T CB 2.195 71.048 68.868 -0.025 0.000 1.118 157 T HN -0.217 nan 8.240 nan 0.000 0.497 158 R N 0.606 121.092 120.500 -0.023 0.000 2.538 158 R HA 0.527 4.866 4.340 -0.001 0.000 0.282 158 R C -0.608 175.689 176.300 -0.006 0.000 1.009 158 R CA -0.148 55.941 56.100 -0.017 0.000 1.063 158 R CB -0.347 29.941 30.300 -0.019 0.000 0.945 158 R HN 0.613 nan 8.270 nan 0.000 0.414 159 V N 2.096 122.009 119.914 -0.002 0.000 2.962 159 V HA 0.481 4.600 4.120 -0.001 0.000 0.313 159 V C -0.165 175.932 176.094 0.005 0.000 1.099 159 V CA -0.836 61.468 62.300 0.006 0.000 0.971 159 V CB 2.573 34.404 31.823 0.013 0.000 1.028 159 V HN 0.824 nan 8.190 nan 0.000 0.430 160 S N 0.992 116.697 115.700 0.009 0.000 2.687 160 S HA 0.290 4.759 4.470 -0.001 0.000 0.283 160 S C 1.306 175.912 174.600 0.010 0.000 1.170 160 S CA -0.368 57.837 58.200 0.007 0.000 1.008 160 S CB 1.615 64.820 63.200 0.007 0.000 1.026 160 S HN 0.811 nan 8.310 nan 0.000 0.541 161 S N 2.573 118.278 115.700 0.008 0.000 2.392 161 S HA -0.224 4.246 4.470 -0.001 0.000 0.232 161 S C 1.838 176.445 174.600 0.013 0.000 1.041 161 S CA 1.956 60.162 58.200 0.010 0.000 1.026 161 S CB -0.616 62.589 63.200 0.008 0.000 0.845 161 S HN 0.849 nan 8.310 nan 0.000 0.465 162 N N 1.201 119.909 118.700 0.013 0.000 2.216 162 N HA 0.101 4.840 4.740 -0.001 0.000 0.183 162 N C 1.278 176.799 175.510 0.018 0.000 1.017 162 N CA 1.438 54.497 53.050 0.015 0.000 0.861 162 N CB -0.823 37.672 38.487 0.014 0.000 0.986 162 N HN 0.522 nan 8.380 nan 0.000 0.428 163 G N -1.767 107.044 108.800 0.019 0.000 2.273 163 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.162 163 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.162 163 G C -0.504 174.411 174.900 0.025 0.000 1.006 163 G CA 0.003 45.117 45.100 0.024 0.000 0.704 163 G HN 0.363 nan 8.290 nan 0.000 0.487 164 S N 3.700 119.413 115.700 0.022 0.000 2.505 164 S HA 0.506 4.975 4.470 -0.001 0.000 0.276 164 S C -1.882 172.731 174.600 0.022 0.000 1.274 164 S CA -0.521 57.693 58.200 0.023 0.000 1.053 164 S CB 1.599 64.811 63.200 0.020 0.000 0.919 164 S HN 0.397 nan 8.310 nan 0.000 0.490 165 P HA 0.150 nan 4.420 nan 0.000 0.275 165 P C -1.060 176.251 177.300 0.019 0.000 1.227 165 P CA -0.442 62.674 63.100 0.026 0.000 0.781 165 P CB 0.615 32.338 31.700 0.038 0.000 0.906 166 Q N 0.917 120.722 119.800 0.009 0.000 2.245 166 Q HA 0.544 4.884 4.340 -0.001 0.000 0.256 166 Q C 0.778 176.774 176.000 -0.007 0.000 0.942 166 Q CA -0.822 54.981 55.803 -0.000 0.000 0.896 166 Q CB 1.607 30.340 28.738 -0.007 0.000 1.272 166 Q HN 0.514 nan 8.270 nan 0.000 0.442 167 G N 0.007 108.797 108.800 -0.017 0.000 2.599 167 G HA2 0.242 4.201 3.960 -0.001 0.000 0.264 167 G HA3 0.242 4.201 3.960 -0.001 0.000 0.264 167 G C -0.248 174.625 174.900 -0.044 0.000 1.200 167 G CA -0.382 44.697 45.100 -0.034 0.000 0.896 167 G HN 0.675 nan 8.290 nan 0.000 0.536 168 S N -1.481 114.185 115.700 -0.057 0.000 3.631 168 S HA -0.168 4.302 4.470 -0.001 0.000 0.366 168 S C 0.394 174.966 174.600 -0.046 0.000 0.993 168 S CA 0.912 59.078 58.200 -0.057 0.000 1.167 168 S CB -1.529 61.635 63.200 -0.060 0.000 0.909 168 S HN 0.963 nan 8.310 nan 0.000 0.478 169 S N 0.120 115.795 115.700 -0.042 0.000 2.621 169 S HA 0.860 5.329 4.470 -0.001 0.000 0.302 169 S C -0.366 174.205 174.600 -0.048 0.000 1.093 169 S CA -0.112 58.063 58.200 -0.041 0.000 1.017 169 S CB 1.608 64.788 63.200 -0.033 0.000 1.077 169 S HN 1.112 nan 8.310 nan 0.000 0.517 170 V N 0.542 120.423 119.914 -0.055 0.000 2.653 170 V HA 0.900 5.019 4.120 -0.001 0.000 0.298 170 V C -0.110 175.939 176.094 -0.075 0.000 1.097 170 V CA -0.539 61.719 62.300 -0.071 0.000 0.908 170 V CB 0.889 32.664 31.823 -0.080 0.000 1.024 170 V HN 0.979 nan 8.190 nan 0.000 0.435 171 G N 3.374 112.123 108.800 -0.084 0.000 2.605 171 G HA2 0.891 4.850 3.960 -0.001 0.000 0.296 171 G HA3 0.891 4.850 3.960 -0.001 0.000 0.296 171 G C -1.237 173.603 174.900 -0.099 0.000 1.304 171 G CA -1.088 43.961 45.100 -0.085 0.000 0.941 171 G HN 0.789 nan 8.290 nan 0.000 0.475 172 R N -1.122 119.328 120.500 -0.084 0.000 2.710 172 R HA 0.704 5.043 4.340 -0.001 0.000 0.270 172 R C -1.455 174.817 176.300 -0.047 0.000 1.021 172 R CA -0.830 55.236 56.100 -0.056 0.000 0.889 172 R CB 2.593 32.876 30.300 -0.029 0.000 1.243 172 R HN 0.826 nan 8.270 nan 0.000 0.464 173 A N 2.422 125.222 122.820 -0.033 0.000 2.446 173 A HA 0.560 4.879 4.320 -0.001 0.000 0.282 173 A C -1.581 176.032 177.584 0.049 0.000 1.102 173 A CA -0.528 51.494 52.037 -0.025 0.000 0.737 173 A CB 0.711 19.656 19.000 -0.092 0.000 1.212 173 A HN 0.351 nan 8.150 nan 0.000 0.434 174 L N 2.307 123.573 121.223 0.072 0.000 2.322 174 L HA 0.543 4.883 4.340 -0.001 0.000 0.281 174 L C -0.140 176.799 176.870 0.116 0.000 1.014 174 L CA -0.383 54.502 54.840 0.075 0.000 0.815 174 L CB 1.285 43.352 42.059 0.013 0.000 1.247 174 L HN 0.684 nan 8.230 nan 0.000 0.421 175 F N 1.873 121.805 119.950 -0.030 0.000 2.538 175 F HA 0.003 4.530 4.527 -0.001 0.000 0.371 175 F C 1.147 176.898 175.800 -0.081 0.000 1.087 175 F CA 0.157 58.045 58.000 -0.187 0.000 1.250 175 F CB 0.417 39.093 39.000 -0.540 0.000 1.110 175 F HN 0.516 nan 8.300 nan 0.000 0.570 176 Y N 4.692 124.524 120.300 -0.779 0.000 2.102 176 Y HA -0.111 4.438 4.550 -0.001 0.000 0.280 176 Y C 1.336 176.993 175.900 -0.406 0.000 1.178 176 Y CA 1.643 59.409 58.100 -0.556 0.000 1.146 176 Y CB -0.659 37.459 38.460 -0.569 0.000 0.968 176 Y HN 0.597 nan 8.280 nan 0.000 0.504 177 A N 0.830 123.388 122.820 -0.437 0.000 2.388 177 A HA 0.364 4.683 4.320 -0.001 0.000 0.257 177 A C -2.421 175.225 177.584 0.104 0.000 1.095 177 A CA -1.263 50.737 52.037 -0.062 0.000 0.791 177 A CB -0.339 18.762 19.000 0.168 0.000 1.029 177 A HN 0.193 nan 8.150 nan 0.000 0.489 178 P HA 0.318 nan 4.420 nan 0.000 0.275 178 P C -0.866 176.667 177.300 0.389 0.000 1.227 178 P CA -0.099 63.113 63.100 0.187 0.000 0.781 178 P CB 1.014 32.775 31.700 0.102 0.000 0.906 179 V N 2.831 122.945 119.914 0.333 0.000 2.483 179 V HA 0.189 4.308 4.120 -0.001 0.000 0.295 179 V C 0.228 176.378 176.094 0.094 0.000 1.035 179 V CA -0.446 62.008 62.300 0.257 0.000 0.896 179 V CB 1.049 32.969 31.823 0.162 0.000 0.986 179 V HN 0.578 nan 8.190 nan 0.000 0.447 180 H N 3.733 122.591 119.070 -0.353 0.000 2.914 180 H HA 0.252 4.807 4.556 -0.001 0.000 0.264 180 H C 0.892 175.993 175.328 -0.379 0.000 1.433 180 H CA -0.591 54.887 56.048 -0.950 0.000 1.342 180 H CB 0.773 29.828 29.762 -1.178 0.000 1.582 180 H HN 0.654 nan 8.280 nan 0.000 0.525 181 I N 5.470 125.986 120.570 -0.091 0.000 2.676 181 I HA -0.092 4.078 4.170 -0.001 0.000 0.259 181 I C 0.067 176.308 176.117 0.207 0.000 1.194 181 I CA 0.655 62.023 61.300 0.113 0.000 1.473 181 I CB -0.048 38.069 38.000 0.196 0.000 1.096 181 I HN 0.557 nan 8.210 nan 0.000 0.443 182 W N -0.360 120.875 121.300 -0.108 0.000 3.066 182 W HA 0.579 5.239 4.660 -0.001 0.000 0.330 182 W C -1.251 175.106 176.519 -0.270 0.000 1.253 182 W CA -0.860 56.408 57.345 -0.128 0.000 1.187 182 W CB 0.615 30.077 29.460 0.002 0.000 1.434 182 W HN -0.101 nan 8.180 nan 0.000 0.572 183 E N 0.457 120.745 120.200 0.147 0.000 2.354 183 E HA 0.313 4.662 4.350 -0.001 0.000 0.283 183 E C -0.136 176.622 176.600 0.264 0.000 0.938 183 E CA -0.374 56.030 56.400 0.007 0.000 0.777 183 E CB 2.386 31.923 29.700 -0.273 0.000 1.222 183 E HN 0.332 nan 8.360 nan 0.000 0.423 184 S N 1.305 117.188 115.700 0.306 0.000 2.383 184 S HA -0.161 4.309 4.470 -0.001 0.000 0.229 184 S C 1.444 176.122 174.600 0.129 0.000 1.030 184 S CA 1.521 59.871 58.200 0.250 0.000 1.002 184 S CB -0.191 63.150 63.200 0.235 0.000 0.829 184 S HN 0.610 nan 8.310 nan 0.000 0.467 185 S N 1.101 116.858 115.700 0.095 0.000 2.754 185 S HA 0.542 5.011 4.470 -0.001 0.000 0.223 185 S C 0.280 174.904 174.600 0.039 0.000 0.951 185 S CA -0.147 58.089 58.200 0.060 0.000 0.954 185 S CB -0.289 62.944 63.200 0.056 0.000 0.780 185 S HN 0.468 nan 8.310 nan 0.000 0.509 186 A N 0.579 123.424 122.820 0.042 0.000 2.318 186 A HA 0.699 5.018 4.320 -0.001 0.000 0.324 186 A C 0.859 178.453 177.584 0.017 0.000 1.170 186 A CA -0.730 51.319 52.037 0.020 0.000 0.810 186 A CB 1.131 20.135 19.000 0.007 0.000 1.198 186 A HN 0.163 nan 8.150 nan 0.000 0.484 187 V N 2.367 122.282 119.914 0.002 0.000 2.488 187 V HA -0.026 4.094 4.120 -0.001 0.000 0.246 187 V C 0.490 176.571 176.094 -0.022 0.000 1.046 187 V CA 1.435 63.730 62.300 -0.010 0.000 1.053 187 V CB -0.037 31.777 31.823 -0.015 0.000 0.679 187 V HN 0.596 nan 8.190 nan 0.000 0.458 188 V N -0.119 119.781 119.914 -0.024 0.000 2.623 188 V HA 0.817 4.936 4.120 -0.001 0.000 0.304 188 V C -0.492 175.591 176.094 -0.019 0.000 1.054 188 V CA -0.421 61.857 62.300 -0.038 0.000 0.882 188 V CB 1.474 33.262 31.823 -0.057 0.000 1.002 188 V HN 0.224 nan 8.190 nan 0.000 0.424 189 A N 3.819 126.638 122.820 -0.001 0.000 2.335 189 A HA 0.976 5.295 4.320 -0.001 0.000 0.304 189 A C -0.190 177.430 177.584 0.060 0.000 1.118 189 A CA -0.224 51.851 52.037 0.063 0.000 0.757 189 A CB 1.561 20.651 19.000 0.149 0.000 1.188 189 A HN 1.205 nan 8.150 nan 0.000 0.460 190 S N 0.742 116.483 115.700 0.068 0.000 2.625 190 S HA 0.925 5.394 4.470 -0.001 0.000 0.271 190 S C -0.840 173.820 174.600 0.101 0.000 1.161 190 S CA -0.687 57.513 58.200 0.001 0.000 0.820 190 S CB 1.449 64.578 63.200 -0.118 0.000 1.137 190 S HN 1.840 nan 8.310 nan 0.000 0.470 191 F N -1.160 118.803 119.950 0.023 0.000 2.665 191 F HA 0.900 5.426 4.527 -0.001 0.000 0.308 191 F C -1.156 174.556 175.800 -0.147 0.000 1.112 191 F CA -0.812 57.099 58.000 -0.147 0.000 0.972 191 F CB 1.232 40.175 39.000 -0.095 0.000 1.295 191 F HN 0.915 nan 8.300 nan 0.000 0.440 192 E N 2.203 122.385 120.200 -0.030 0.000 2.314 192 E HA 0.849 5.199 4.350 -0.001 0.000 0.272 192 E C -1.977 174.587 176.600 -0.060 0.000 0.884 192 E CA -0.906 55.486 56.400 -0.014 0.000 0.753 192 E CB 2.244 31.901 29.700 -0.072 0.000 1.213 192 E HN 1.250 nan 8.360 nan 0.000 0.432 193 A N 2.568 125.413 122.820 0.042 0.000 2.475 193 A HA 0.822 5.141 4.320 -0.001 0.000 0.301 193 A C -1.032 176.623 177.584 0.118 0.000 1.059 193 A CA -0.605 51.501 52.037 0.115 0.000 0.710 193 A CB 2.220 21.175 19.000 -0.076 0.000 1.288 193 A HN 0.542 nan 8.150 nan 0.000 0.408 194 T N 1.539 116.253 114.554 0.267 0.000 2.993 194 T HA 0.705 5.054 4.350 -0.001 0.000 0.312 194 T C -1.195 173.746 174.700 0.402 0.000 1.115 194 T CA -0.221 61.952 62.100 0.120 0.000 1.027 194 T CB 0.932 69.826 68.868 0.042 0.000 1.116 194 T HN 1.236 nan 8.240 nan 0.000 0.464 195 F N -0.731 119.281 119.950 0.103 0.000 2.628 195 F HA 0.725 5.252 4.527 -0.000 0.000 0.309 195 F C -0.335 175.566 175.800 0.168 0.000 1.108 195 F CA -1.140 56.986 58.000 0.210 0.000 0.971 195 F CB 0.900 40.023 39.000 0.206 0.000 1.279 195 F HN 0.533 nan 8.300 nan 0.000 0.441 196 T N 1.091 115.859 114.554 0.357 0.000 2.829 196 T HA 0.797 5.147 4.350 -0.001 0.000 0.282 196 T C -0.840 174.052 174.700 0.320 0.000 0.990 196 T CA -0.480 61.713 62.100 0.155 0.000 1.028 196 T CB 1.326 70.225 68.868 0.051 0.000 0.951 196 T HN 0.843 nan 8.240 nan 0.000 0.460 197 F N 1.258 121.315 119.950 0.179 0.000 2.640 197 F HA 0.884 5.410 4.527 -0.001 0.000 0.324 197 F C -1.603 174.305 175.800 0.180 0.000 1.077 197 F CA -2.122 56.002 58.000 0.206 0.000 0.965 197 F CB 1.434 40.589 39.000 0.257 0.000 1.351 197 F HN 0.583 nan 8.300 nan 0.000 0.487 198 L N 3.005 124.426 121.223 0.330 0.000 2.504 198 L HA 0.579 4.918 4.340 -0.001 0.000 0.265 198 L C -1.744 175.308 176.870 0.303 0.000 0.975 198 L CA -0.825 54.157 54.840 0.237 0.000 0.864 198 L CB 1.157 43.302 42.059 0.143 0.000 1.212 198 L HN 0.698 nan 8.230 nan 0.000 0.416 199 I N 4.917 125.710 120.570 0.373 0.000 2.330 199 I HA 0.441 4.610 4.170 -0.001 0.000 0.289 199 I C -0.059 176.172 176.117 0.189 0.000 1.001 199 I CA -0.399 61.079 61.300 0.297 0.000 1.193 199 I CB 1.252 39.477 38.000 0.375 0.000 1.345 199 I HN 0.523 nan 8.210 nan 0.000 0.461 200 K N 4.190 124.670 120.400 0.133 0.000 2.375 200 K HA 0.714 5.034 4.320 -0.001 0.000 0.249 200 K C -1.266 175.378 176.600 0.073 0.000 0.942 200 K CA -0.501 55.838 56.287 0.087 0.000 0.806 200 K CB 2.268 34.812 32.500 0.074 0.000 1.227 200 K HN 0.523 nan 8.250 nan 0.000 0.430 201 S N 2.372 118.102 115.700 0.051 0.000 2.562 201 S HA 0.365 4.834 4.470 -0.001 0.000 0.274 201 S C -2.295 172.324 174.600 0.032 0.000 1.160 201 S CA -1.013 57.216 58.200 0.049 0.000 0.933 201 S CB 1.389 64.625 63.200 0.060 0.000 1.100 201 S HN 0.594 nan 8.310 nan 0.000 0.468 202 P HA 0.184 nan 4.420 nan 0.000 0.235 202 P C -0.318 176.998 177.300 0.026 0.000 1.177 202 P CA 0.224 63.340 63.100 0.027 0.000 0.785 202 P CB -0.055 31.664 31.700 0.032 0.000 0.885 203 D N 0.118 120.541 120.400 0.038 0.000 2.357 203 D HA 0.072 4.711 4.640 -0.001 0.000 0.242 203 D C 1.385 177.680 176.300 -0.009 0.000 1.153 203 D CA 0.065 54.083 54.000 0.031 0.000 0.918 203 D CB 0.794 41.629 40.800 0.057 0.000 1.181 203 D HN -0.066 nan 8.370 nan 0.000 0.435 204 S N -0.292 115.389 115.700 -0.031 0.000 2.453 204 S HA -0.122 4.347 4.470 -0.001 0.000 0.231 204 S C 0.681 175.239 174.600 -0.070 0.000 1.005 204 S CA 0.839 59.010 58.200 -0.050 0.000 0.949 204 S CB -0.060 63.116 63.200 -0.040 0.000 0.774 204 S HN 0.444 nan 8.310 nan 0.000 0.510 205 H N 1.184 120.144 119.070 -0.183 0.000 3.108 205 H HA 0.369 4.924 4.556 -0.000 0.000 0.329 205 H C -3.063 172.198 175.328 -0.112 0.000 0.978 205 H CA -2.225 53.730 56.048 -0.155 0.000 1.413 205 H CB 1.631 31.282 29.762 -0.185 0.000 1.670 205 H HN 0.028 nan 8.280 nan 0.000 0.512 206 P HA 0.537 nan 4.420 nan 0.000 0.276 206 P C -1.040 176.461 177.300 0.335 0.000 1.261 206 P CA -0.441 62.801 63.100 0.238 0.000 0.800 206 P CB 1.885 33.671 31.700 0.143 0.000 1.066 207 A N 0.168 123.111 122.820 0.205 0.000 2.567 207 A HA 0.388 4.707 4.320 -0.001 0.000 0.291 207 A C -0.542 177.102 177.584 0.100 0.000 1.048 207 A CA -0.369 51.765 52.037 0.161 0.000 0.661 207 A CB 0.226 19.230 19.000 0.006 0.000 1.288 207 A HN 0.387 nan 8.150 nan 0.000 0.424 208 D N -0.592 119.856 120.400 0.079 0.000 2.423 208 D HA 0.448 5.087 4.640 -0.001 0.000 0.208 208 D C 0.682 177.056 176.300 0.123 0.000 1.068 208 D CA 1.617 55.680 54.000 0.106 0.000 0.860 208 D CB 0.874 41.710 40.800 0.060 0.000 0.992 208 D HN 1.437 nan 8.370 nan 0.000 0.504 209 G N -0.185 108.677 108.800 0.103 0.000 2.347 209 G HA2 0.057 4.017 3.960 -0.001 0.000 0.477 209 G HA3 0.057 4.017 3.960 -0.001 0.000 0.477 209 G C -1.404 173.518 174.900 0.038 0.000 1.349 209 G CA -1.004 44.157 45.100 0.102 0.000 1.000 209 G HN 0.033 nan 8.290 nan 0.000 0.605 210 I N 0.417 120.987 120.570 -0.000 0.000 2.648 210 I HA 0.789 4.959 4.170 -0.001 0.000 0.304 210 I C 0.562 176.659 176.117 -0.034 0.000 1.009 210 I CA -0.788 60.479 61.300 -0.054 0.000 1.114 210 I CB 2.058 39.996 38.000 -0.105 0.000 1.293 210 I HN 1.153 nan 8.210 nan 0.000 0.449 211 A N 4.028 126.824 122.820 -0.040 0.000 2.549 211 A HA 0.719 5.039 4.320 -0.001 0.000 0.297 211 A C -1.729 175.895 177.584 0.067 0.000 1.061 211 A CA -0.397 51.669 52.037 0.049 0.000 0.690 211 A CB 1.543 20.564 19.000 0.036 0.000 1.287 211 A HN 0.570 nan 8.150 nan 0.000 0.402 212 F N 2.520 122.497 119.950 0.045 0.000 2.458 212 F HA 0.798 5.325 4.527 -0.001 0.000 0.336 212 F C -1.033 174.857 175.800 0.150 0.000 1.114 212 F CA -1.127 56.870 58.000 -0.005 0.000 0.987 212 F CB 1.156 40.230 39.000 0.124 0.000 1.130 212 F HN 0.642 nan 8.300 nan 0.000 0.458 213 F N 5.981 125.451 119.950 -0.800 0.000 2.613 213 F HA 0.781 5.307 4.527 -0.001 0.000 0.314 213 F C -2.111 173.346 175.800 -0.572 0.000 1.075 213 F CA -1.640 56.059 58.000 -0.501 0.000 0.945 213 F CB 1.101 39.914 39.000 -0.312 0.000 1.310 213 F HN 0.159 nan 8.300 nan 0.000 0.467 214 I N 3.077 123.506 120.570 -0.235 0.000 2.389 214 I HA 0.584 4.754 4.170 -0.001 0.000 0.288 214 I C -0.377 175.756 176.117 0.027 0.000 0.999 214 I CA -0.428 60.742 61.300 -0.217 0.000 1.129 214 I CB 1.059 39.006 38.000 -0.089 0.000 1.288 214 I HN 0.890 nan 8.210 nan 0.000 0.444 215 S N 5.118 120.837 115.700 0.031 0.000 2.651 215 S HA 0.538 5.008 4.470 -0.001 0.000 0.279 215 S C -0.616 174.028 174.600 0.072 0.000 1.148 215 S CA -1.036 57.239 58.200 0.125 0.000 0.837 215 S CB 2.158 65.514 63.200 0.260 0.000 1.138 215 S HN 0.634 nan 8.310 nan 0.000 0.478 216 N N 0.546 119.290 118.700 0.073 0.000 2.441 216 N HA 0.059 4.799 4.740 -0.001 0.000 0.251 216 N C 1.145 176.676 175.510 0.034 0.000 1.242 216 N CA -0.346 52.739 53.050 0.058 0.000 0.898 216 N CB 0.253 38.770 38.487 0.050 0.000 1.100 216 N HN 0.726 nan 8.380 nan 0.000 0.443 217 I N 0.072 120.655 120.570 0.022 0.000 2.181 217 I HA -0.323 3.846 4.170 -0.001 0.000 0.247 217 I C 1.118 177.213 176.117 -0.038 0.000 1.081 217 I CA 1.750 63.040 61.300 -0.017 0.000 1.340 217 I CB -0.398 37.579 38.000 -0.038 0.000 1.036 217 I HN 0.647 nan 8.210 nan 0.000 0.417 218 D N 0.273 120.656 120.400 -0.029 0.000 2.690 218 D HA 0.035 4.674 4.640 -0.001 0.000 0.236 218 D C 0.447 176.733 176.300 -0.023 0.000 1.218 218 D CA -0.006 53.973 54.000 -0.035 0.000 0.829 218 D CB 0.136 40.914 40.800 -0.037 0.000 1.009 218 D HN 0.061 nan 8.370 nan 0.000 0.482 219 S N 0.359 116.055 115.700 -0.008 0.000 2.601 219 S HA 0.492 4.961 4.470 -0.001 0.000 0.271 219 S C -0.076 174.509 174.600 -0.025 0.000 1.305 219 S CA -0.320 57.875 58.200 -0.008 0.000 1.022 219 S CB 0.784 64.004 63.200 0.033 0.000 0.940 219 S HN 0.450 nan 8.310 nan 0.000 0.525 220 S N 2.773 118.437 115.700 -0.058 0.000 2.596 220 S HA 0.486 4.956 4.470 -0.001 0.000 0.270 220 S C -0.681 173.849 174.600 -0.116 0.000 1.155 220 S CA -1.015 57.141 58.200 -0.072 0.000 0.827 220 S CB 0.241 63.408 63.200 -0.055 0.000 1.130 220 S HN 0.707 nan 8.310 nan 0.000 0.467 221 I N 3.230 123.727 120.570 -0.122 0.000 2.845 221 I HA 0.096 4.265 4.170 -0.001 0.000 0.290 221 I C -1.573 174.474 176.117 -0.116 0.000 1.202 221 I CA -0.808 60.405 61.300 -0.146 0.000 1.406 221 I CB -0.298 37.630 38.000 -0.119 0.000 1.383 221 I HN 0.511 nan 8.210 nan 0.000 0.549 222 P HA 0.006 nan 4.420 nan 0.000 0.272 222 P C -0.264 176.997 177.300 -0.065 0.000 1.230 222 P CA -0.383 62.666 63.100 -0.084 0.000 0.788 222 P CB 0.829 32.479 31.700 -0.082 0.000 0.949 223 S N 0.134 115.807 115.700 -0.044 0.000 2.531 223 S HA 0.402 4.871 4.470 -0.001 0.000 0.279 223 S C 1.195 175.777 174.600 -0.031 0.000 1.305 223 S CA 0.695 58.873 58.200 -0.037 0.000 1.058 223 S CB -1.282 61.901 63.200 -0.028 0.000 0.899 223 S HN 0.910 nan 8.310 nan 0.000 0.493 224 G N 3.276 112.056 108.800 -0.033 0.000 2.221 224 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.265 224 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.265 224 G C 0.317 175.202 174.900 -0.025 0.000 1.041 224 G CA 0.457 45.541 45.100 -0.028 0.000 0.807 224 G HN 1.526 nan 8.290 nan 0.000 0.502 225 S N -0.741 114.937 115.700 -0.036 0.000 2.537 225 S HA 0.489 4.958 4.470 -0.001 0.000 0.246 225 S C 0.906 175.480 174.600 -0.042 0.000 1.036 225 S CA 0.553 58.732 58.200 -0.034 0.000 1.041 225 S CB 0.310 63.473 63.200 -0.062 0.000 0.799 225 S HN 0.869 nan 8.310 nan 0.000 0.456 226 T N -0.339 114.190 114.554 -0.040 0.000 2.732 226 T HA 0.656 5.005 4.350 -0.001 0.000 0.287 226 T C 1.416 176.094 174.700 -0.036 0.000 0.993 226 T CA -0.141 61.931 62.100 -0.045 0.000 0.966 226 T CB -0.030 68.808 68.868 -0.050 0.000 1.047 226 T HN 0.894 nan 8.240 nan 0.000 0.527 227 G N 1.873 110.647 108.800 -0.043 0.000 2.672 227 G HA2 -0.451 3.509 3.960 -0.001 0.000 0.324 227 G HA3 -0.451 3.509 3.960 -0.001 0.000 0.324 227 G C 1.000 175.899 174.900 -0.002 0.000 1.286 227 G CA 1.385 46.460 45.100 -0.042 0.000 1.004 227 G HN 1.184 nan 8.290 nan 0.000 0.548 228 R N 0.427 120.935 120.500 0.014 0.000 2.185 228 R HA 0.017 4.357 4.340 -0.001 0.000 0.247 228 R C 2.363 178.711 176.300 0.079 0.000 1.159 228 R CA 2.330 58.467 56.100 0.063 0.000 0.988 228 R CB -0.516 29.826 30.300 0.069 0.000 0.871 228 R HN 0.511 nan 8.270 nan 0.000 0.458 229 L N 1.159 122.419 121.223 0.063 0.000 2.591 229 L HA 0.175 4.514 4.340 -0.001 0.000 0.228 229 L C 0.540 177.458 176.870 0.080 0.000 1.133 229 L CA -0.017 54.890 54.840 0.112 0.000 0.880 229 L CB -0.269 41.848 42.059 0.098 0.000 1.033 229 L HN 0.240 nan 8.230 nan 0.000 0.450 230 L N 0.880 122.119 121.223 0.026 0.000 3.858 230 L HA -0.305 4.034 4.340 -0.001 0.000 0.425 230 L C 1.240 178.028 176.870 -0.137 0.000 1.177 230 L CA 0.484 55.305 54.840 -0.033 0.000 0.943 230 L CB -2.326 39.736 42.059 0.004 0.000 1.861 230 L HN 0.579 nan 8.230 nan 0.000 0.985 231 G N -1.153 107.563 108.800 -0.140 0.000 2.203 231 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.263 231 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.263 231 G C 0.675 175.353 174.900 -0.371 0.000 1.012 231 G CA 0.697 45.669 45.100 -0.214 0.000 0.749 231 G HN 0.484 nan 8.290 nan 0.000 0.512 232 L N -2.485 118.471 121.223 -0.445 0.000 2.653 232 L HA 0.482 4.821 4.340 -0.001 0.000 0.230 232 L C 0.514 176.859 176.870 -0.875 0.000 1.055 232 L CA 0.040 54.382 54.840 -0.830 0.000 0.880 232 L CB 0.327 41.682 42.059 -1.172 0.000 1.195 232 L HN 0.140 nan 8.230 nan 0.000 0.492 233 F N -0.829 119.050 119.950 -0.119 0.000 2.522 233 F HA 0.414 4.940 4.527 -0.001 0.000 0.324 233 F C -1.758 174.004 175.800 -0.064 0.000 1.077 233 F CA -2.259 55.694 58.000 -0.079 0.000 0.944 233 F CB 0.448 39.416 39.000 -0.054 0.000 1.175 233 F HN -0.318 nan 8.300 nan 0.000 0.468 234 P HA -0.063 nan 4.420 nan 0.000 0.213 234 P C -0.441 176.894 177.300 0.058 0.000 1.170 234 P CA 1.426 64.560 63.100 0.057 0.000 0.889 234 P CB 0.105 31.833 31.700 0.047 0.000 0.782 235 D N -1.572 118.867 120.400 0.065 0.000 2.577 235 D HA 0.532 5.172 4.640 -0.001 0.000 0.248 235 D C -0.326 175.987 176.300 0.022 0.000 1.181 235 D CA -0.916 53.103 54.000 0.032 0.000 1.083 235 D CB -0.197 40.611 40.800 0.013 0.000 1.198 235 D HN -0.020 nan 8.370 nan 0.000 0.626 236 A N -0.654 122.156 122.820 -0.016 0.000 2.795 236 A HA 0.348 4.668 4.320 -0.001 0.000 0.282 236 A C -0.655 176.883 177.584 -0.078 0.000 0.964 236 A CA -0.662 51.342 52.037 -0.054 0.000 1.045 236 A CB -1.255 17.727 19.000 -0.029 0.000 1.174 236 A HN 0.451 nan 8.150 nan 0.000 0.493 237 N N 0.000 118.652 118.700 -0.080 0.000 1.763 237 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 237 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 237 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667