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 1wuv_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK 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 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.014 19.000 0.024 0.000 0.831 2 D N 1.515 121.916 120.400 0.001 0.000 2.443 2 D HA 0.429 5.069 4.640 -0.000 0.000 0.239 2 D C 0.072 176.390 176.300 0.031 0.000 1.136 2 D CA 1.132 55.129 54.000 -0.005 0.000 0.879 2 D CB 0.758 41.518 40.800 -0.067 0.000 1.195 2 D HN 0.364 nan 8.370 nan 0.000 0.443 3 T N 3.000 117.583 114.554 0.048 0.000 2.756 3 T HA 0.408 4.758 4.350 -0.000 0.000 0.290 3 T C -0.028 174.719 174.700 0.078 0.000 0.985 3 T CA -0.604 61.548 62.100 0.085 0.000 0.955 3 T CB 0.485 69.416 68.868 0.104 0.000 0.930 3 T HN 0.108 nan 8.240 nan 0.000 0.451 4 I N 4.054 124.683 120.570 0.098 0.000 2.406 4 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 4 I C -0.230 175.990 176.117 0.171 0.000 0.999 4 I CA -0.880 60.462 61.300 0.069 0.000 1.124 4 I CB 1.803 39.691 38.000 -0.186 0.000 1.289 4 I HN 0.290 nan 8.210 nan 0.000 0.441 5 V N 5.357 125.360 119.914 0.148 0.000 2.459 5 V HA 0.869 4.989 4.120 -0.000 0.000 0.295 5 V C 0.127 176.330 176.094 0.180 0.000 1.029 5 V CA -0.417 61.991 62.300 0.179 0.000 0.874 5 V CB 1.716 33.638 31.823 0.164 0.000 0.985 5 V HN 0.924 nan 8.190 nan 0.000 0.438 6 A N 4.092 127.050 122.820 0.229 0.000 2.572 6 A HA 0.856 5.176 4.320 -0.000 0.000 0.295 6 A C -1.396 176.350 177.584 0.270 0.000 1.072 6 A CA -0.536 51.642 52.037 0.234 0.000 0.691 6 A CB 2.071 21.178 19.000 0.179 0.000 1.291 6 A HN 0.582 nan 8.150 nan 0.000 0.404 7 V N 2.339 122.449 119.914 0.326 0.000 2.370 7 V HA 0.428 4.548 4.120 -0.000 0.000 0.283 7 V C -0.008 176.204 176.094 0.197 0.000 1.023 7 V CA -0.329 62.134 62.300 0.271 0.000 0.857 7 V CB 1.144 33.163 31.823 0.327 0.000 0.985 7 V HN 0.977 nan 8.190 nan 0.000 0.443 8 E N 5.175 125.445 120.200 0.116 0.000 2.191 8 E HA 0.628 4.978 4.350 -0.000 0.000 0.278 8 E C -1.418 175.136 176.600 -0.077 0.000 0.972 8 E CA -0.962 55.464 56.400 0.044 0.000 0.804 8 E CB 1.842 31.584 29.700 0.069 0.000 1.110 8 E HN 0.348 nan 8.360 nan 0.000 0.394 9 L N 3.308 124.439 121.223 -0.154 0.000 2.321 9 L HA 0.236 4.576 4.340 -0.000 0.000 0.272 9 L C -0.707 176.125 176.870 -0.062 0.000 1.050 9 L CA -0.278 54.326 54.840 -0.393 0.000 0.893 9 L CB 0.683 42.344 42.059 -0.662 0.000 1.272 9 L HN 0.617 nan 8.230 nan 0.000 0.435 10 D N 0.886 121.244 120.400 -0.070 0.000 2.359 10 D HA 0.145 4.784 4.640 -0.000 0.000 0.230 10 D C 1.154 177.475 176.300 0.035 0.000 1.118 10 D CA -0.083 53.847 54.000 -0.116 0.000 0.844 10 D CB 1.350 41.837 40.800 -0.523 0.000 1.059 10 D HN 0.551 nan 8.370 nan 0.000 0.493 11 T N 1.077 115.726 114.554 0.157 0.000 3.113 11 T HA 0.033 4.383 4.350 -0.000 0.000 0.256 11 T C 0.492 175.271 174.700 0.131 0.000 1.131 11 T CA 0.151 62.333 62.100 0.137 0.000 1.074 11 T CB -0.220 68.716 68.868 0.114 0.000 0.944 11 T HN 0.386 nan 8.240 nan 0.000 0.516 12 Y N 2.093 122.400 120.300 0.013 0.000 2.331 12 Y HA 0.469 5.019 4.550 -0.000 0.000 0.326 12 Y C -3.112 172.835 175.900 0.078 0.000 1.020 12 Y CA -2.990 55.117 58.100 0.012 0.000 1.136 12 Y CB 2.062 40.532 38.460 0.016 0.000 1.157 12 Y HN -0.078 nan 8.280 nan 0.000 0.444 13 P HA 0.179 nan 4.420 nan 0.000 0.275 13 P C -1.378 175.723 177.300 -0.333 0.000 1.276 13 P CA 0.082 63.020 63.100 -0.269 0.000 0.782 13 P CB 0.245 31.777 31.700 -0.281 0.000 0.851 14 N N 1.363 120.033 118.700 -0.050 0.000 2.801 14 N HA 0.100 4.840 4.740 -0.000 0.000 0.235 14 N C 1.188 176.679 175.510 -0.031 0.000 1.069 14 N CA -0.257 52.812 53.050 0.031 0.000 0.946 14 N CB 0.212 38.780 38.487 0.134 0.000 1.212 14 N HN 0.335 nan 8.380 nan 0.000 0.509 15 T N -2.677 111.834 114.554 -0.071 0.000 3.055 15 T HA -0.072 4.277 4.350 -0.000 0.000 0.265 15 T C 1.154 175.824 174.700 -0.051 0.000 1.111 15 T CA 0.592 62.639 62.100 -0.088 0.000 1.118 15 T CB 0.073 68.879 68.868 -0.104 0.000 0.909 15 T HN 0.232 nan 8.240 nan 0.000 0.501 16 D N 2.179 122.567 120.400 -0.020 0.000 2.203 16 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 16 D C 1.491 177.781 176.300 -0.016 0.000 0.997 16 D CA 1.543 55.540 54.000 -0.006 0.000 0.863 16 D CB -0.078 40.734 40.800 0.020 0.000 0.928 16 D HN 0.735 nan 8.370 nan 0.000 0.458 17 I N -5.211 115.346 120.570 -0.021 0.000 3.658 17 I HA 0.485 4.655 4.170 -0.000 0.000 0.328 17 I C 0.958 177.042 176.117 -0.055 0.000 1.567 17 I CA -0.200 61.081 61.300 -0.031 0.000 1.078 17 I CB 1.140 39.130 38.000 -0.017 0.000 1.267 17 I HN -0.050 nan 8.210 nan 0.000 0.495 18 G N 0.255 109.011 108.800 -0.074 0.000 2.195 18 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.224 18 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.224 18 G C -0.209 174.599 174.900 -0.153 0.000 0.990 18 G CA -0.083 44.957 45.100 -0.100 0.000 0.639 18 G HN 0.442 nan 8.290 nan 0.000 0.514 19 D N 2.731 123.038 120.400 -0.155 0.000 2.443 19 D HA 0.390 5.030 4.640 -0.000 0.000 0.239 19 D C -1.376 174.680 176.300 -0.407 0.000 1.136 19 D CA -0.591 53.236 54.000 -0.288 0.000 0.879 19 D CB 1.139 41.858 40.800 -0.135 0.000 1.195 19 D HN 0.251 nan 8.370 nan 0.000 0.443 20 P HA -0.003 nan 4.420 nan 0.000 0.272 20 P C -0.057 176.759 177.300 -0.806 0.000 1.230 20 P CA -0.299 62.336 63.100 -0.776 0.000 0.788 20 P CB 0.564 31.598 31.700 -1.110 0.000 0.949 21 N N 1.201 119.498 118.700 -0.672 0.000 3.091 21 N HA 0.040 4.780 4.740 -0.000 0.000 0.301 21 N C -1.016 174.375 175.510 -0.199 0.000 1.325 21 N CA -0.324 52.521 53.050 -0.342 0.000 1.143 21 N CB -0.524 37.880 38.487 -0.139 0.000 1.450 21 N HN 0.330 nan 8.380 nan 0.000 0.542 22 Y N -3.281 117.022 120.300 0.006 0.000 2.702 22 Y HA 0.497 5.047 4.550 -0.000 0.000 0.336 22 Y C -3.050 172.961 175.900 0.185 0.000 1.203 22 Y CA -2.710 55.417 58.100 0.046 0.000 1.072 22 Y CB -0.167 38.322 38.460 0.048 0.000 1.327 22 Y HN -0.023 nan 8.280 nan 0.000 0.456 23 P HA 0.122 nan 4.420 nan 0.000 0.264 23 P C -0.855 176.802 177.300 0.595 0.000 1.183 23 P CA 0.936 64.221 63.100 0.309 0.000 0.763 23 P CB 0.141 31.858 31.700 0.030 0.000 0.807 24 H N 1.374 120.743 119.070 0.498 0.000 3.046 24 H HA 0.492 5.048 4.556 -0.000 0.000 0.361 24 H C -1.255 174.277 175.328 0.340 0.000 1.235 24 H CA -1.092 55.234 56.048 0.462 0.000 1.146 24 H CB 0.895 30.848 29.762 0.317 0.000 1.859 24 H HN 0.317 nan 8.280 nan 0.000 0.548 25 I N 1.085 121.807 120.570 0.255 0.000 2.488 25 I HA 0.654 4.823 4.170 -0.000 0.000 0.299 25 I C -0.294 175.916 176.117 0.155 0.000 0.984 25 I CA -0.242 61.069 61.300 0.017 0.000 1.250 25 I CB 1.276 39.198 38.000 -0.130 0.000 1.389 25 I HN 0.846 nan 8.210 nan 0.000 0.488 26 G N 7.120 115.990 108.800 0.117 0.000 2.706 26 G HA2 0.594 4.554 3.960 -0.000 0.000 0.297 26 G HA3 0.594 4.554 3.960 -0.000 0.000 0.297 26 G C -1.525 173.439 174.900 0.106 0.000 1.403 26 G CA -0.598 44.591 45.100 0.149 0.000 0.954 26 G HN 0.569 nan 8.290 nan 0.000 0.500 27 I N 1.559 122.168 120.570 0.064 0.000 2.339 27 I HA 0.286 4.455 4.170 -0.000 0.000 0.290 27 I C -1.081 175.032 176.117 -0.008 0.000 0.994 27 I CA -0.705 60.634 61.300 0.065 0.000 1.191 27 I CB 1.937 39.988 38.000 0.084 0.000 1.343 27 I HN 0.202 nan 8.210 nan 0.000 0.458 28 D N 7.754 128.204 120.400 0.083 0.000 2.425 28 D HA 0.423 5.063 4.640 -0.000 0.000 0.240 28 D C -0.447 175.932 176.300 0.133 0.000 1.080 28 D CA -0.157 53.892 54.000 0.080 0.000 0.836 28 D CB 2.184 43.128 40.800 0.239 0.000 1.125 28 D HN 0.148 nan 8.370 nan 0.000 0.525 29 I N 2.654 123.255 120.570 0.052 0.000 2.428 29 I HA 0.151 4.321 4.170 -0.000 0.000 0.279 29 I C 0.731 176.906 176.117 0.098 0.000 1.040 29 I CA -0.410 60.959 61.300 0.115 0.000 1.171 29 I CB 0.657 38.733 38.000 0.126 0.000 1.312 29 I HN 0.474 nan 8.210 nan 0.000 0.470 30 K N 1.629 122.151 120.400 0.203 0.000 3.341 30 K HA -0.177 4.143 4.320 -0.000 0.000 0.305 30 K C 0.158 176.781 176.600 0.039 0.000 1.270 30 K CA 0.979 57.389 56.287 0.206 0.000 0.897 30 K CB -0.817 31.754 32.500 0.119 0.000 1.264 30 K HN 0.619 nan 8.250 nan 0.000 0.468 31 S N -0.983 114.546 115.700 -0.286 0.000 2.543 31 S HA 0.311 4.781 4.470 -0.000 0.000 0.274 31 S C 0.074 173.895 174.600 -1.297 0.000 1.149 31 S CA -0.380 57.338 58.200 -0.803 0.000 0.866 31 S CB 2.202 65.191 63.200 -0.350 0.000 1.111 31 S HN 0.044 nan 8.310 nan 0.000 0.457 32 V N 3.718 122.742 119.914 -1.484 0.000 3.217 32 V HA 0.221 4.341 4.120 -0.000 0.000 0.264 32 V C 0.961 176.870 176.094 -0.307 0.000 1.135 32 V CA 1.093 62.921 62.300 -0.788 0.000 1.142 32 V CB -0.502 31.104 31.823 -0.362 0.000 0.754 32 V HN 0.701 nan 8.190 nan 0.000 0.484 33 R N 1.561 121.879 120.500 -0.303 0.000 2.429 33 R HA 0.227 4.566 4.340 -0.000 0.000 0.302 33 R C 0.494 176.699 176.300 -0.158 0.000 1.268 33 R CA -0.074 55.921 56.100 -0.175 0.000 1.090 33 R CB 0.176 30.385 30.300 -0.152 0.000 1.102 33 R HN 0.341 nan 8.270 nan 0.000 0.522 34 S N 2.826 118.464 115.700 -0.102 0.000 2.599 34 S HA -0.073 4.397 4.470 -0.000 0.000 0.303 34 S C 1.248 175.751 174.600 -0.160 0.000 1.267 34 S CA 0.027 58.172 58.200 -0.092 0.000 1.055 34 S CB 0.544 63.740 63.200 -0.006 0.000 0.790 34 S HN 0.446 nan 8.310 nan 0.000 0.500 35 K N 1.529 121.763 120.400 -0.277 0.000 2.217 35 K HA 0.090 4.410 4.320 -0.000 0.000 0.202 35 K C 0.528 176.926 176.600 -0.337 0.000 1.051 35 K CA 1.044 57.069 56.287 -0.437 0.000 0.952 35 K CB -0.059 31.825 32.500 -1.027 0.000 0.736 35 K HN 0.502 nan 8.250 nan 0.000 0.453 36 K N 0.367 120.623 120.400 -0.239 0.000 2.525 36 K HA 0.175 4.495 4.320 -0.000 0.000 0.254 36 K C -1.265 175.344 176.600 0.016 0.000 0.934 36 K CA -0.293 55.955 56.287 -0.066 0.000 0.802 36 K CB 1.715 34.221 32.500 0.008 0.000 1.295 36 K HN 0.033 nan 8.250 nan 0.000 0.433 37 T N -0.214 114.377 114.554 0.062 0.000 2.907 37 T HA 0.929 5.279 4.350 -0.000 0.000 0.290 37 T C -0.965 173.840 174.700 0.175 0.000 1.066 37 T CA -0.942 61.242 62.100 0.139 0.000 1.012 37 T CB 1.840 70.779 68.868 0.117 0.000 1.184 37 T HN 0.579 nan 8.240 nan 0.000 0.522 38 A N 1.005 123.971 122.820 0.244 0.000 2.486 38 A HA 0.718 5.038 4.320 -0.000 0.000 0.300 38 A C -0.339 177.453 177.584 0.345 0.000 1.048 38 A CA -1.029 51.149 52.037 0.234 0.000 0.696 38 A CB 1.438 20.535 19.000 0.162 0.000 1.278 38 A HN 1.047 nan 8.150 nan 0.000 0.405 39 K N 0.682 121.224 120.400 0.237 0.000 2.485 39 K HA 0.142 4.462 4.320 -0.000 0.000 0.277 39 K C -1.102 175.679 176.600 0.301 0.000 0.990 39 K CA 0.422 56.785 56.287 0.127 0.000 0.994 39 K CB 0.368 32.608 32.500 -0.434 0.000 0.906 39 K HN 0.662 nan 8.250 nan 0.000 0.488 40 W N 5.524 126.917 121.300 0.156 0.000 2.647 40 W HA 0.264 4.923 4.660 -0.000 0.000 0.328 40 W C -1.235 175.371 176.519 0.144 0.000 1.018 40 W CA -1.303 56.129 57.345 0.146 0.000 1.245 40 W CB 0.613 30.165 29.460 0.154 0.000 1.356 40 W HN 0.582 nan 8.180 nan 0.000 0.443 41 N N 6.482 125.159 118.700 -0.038 0.000 2.739 41 N HA 0.048 4.788 4.740 -0.000 0.000 0.266 41 N C 0.246 175.426 175.510 -0.550 0.000 1.168 41 N CA -0.022 52.893 53.050 -0.225 0.000 1.055 41 N CB 0.147 38.591 38.487 -0.071 0.000 1.393 41 N HN 0.498 nan 8.380 nan 0.000 0.514 42 M N 1.975 120.952 119.600 -1.039 0.000 2.261 42 M HA -0.063 4.416 4.480 -0.000 0.000 0.350 42 M C -0.531 175.488 176.300 -0.469 0.000 1.343 42 M CA 0.821 55.511 55.300 -1.017 0.000 1.003 42 M CB 0.064 32.031 32.600 -1.056 0.000 1.848 42 M HN 0.511 nan 8.290 nan 0.000 0.456 43 Q N 3.852 123.333 119.800 -0.532 0.000 2.398 43 Q HA 0.202 4.542 4.340 -0.000 0.000 0.251 43 Q C -0.587 175.242 176.000 -0.284 0.000 0.999 43 Q CA -0.471 54.970 55.803 -0.604 0.000 0.874 43 Q CB 0.592 28.641 28.738 -1.148 0.000 1.215 43 Q HN 0.550 nan 8.270 nan 0.000 0.470 44 N N 1.400 120.005 118.700 -0.158 0.000 2.414 44 N HA 0.016 4.756 4.740 -0.000 0.000 0.268 44 N C 0.851 176.353 175.510 -0.014 0.000 1.286 44 N CA 1.729 54.750 53.050 -0.048 0.000 0.896 44 N CB 0.292 38.754 38.487 -0.043 0.000 1.093 44 N HN 0.844 nan 8.380 nan 0.000 0.480 45 G N 1.901 110.734 108.800 0.055 0.000 2.179 45 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 45 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 45 G C -0.026 174.916 174.900 0.071 0.000 0.977 45 G CA 0.217 45.356 45.100 0.066 0.000 0.641 45 G HN 0.556 nan 8.290 nan 0.000 0.533 46 K N 0.189 120.632 120.400 0.071 0.000 2.087 46 K HA 0.651 4.971 4.320 -0.000 0.000 0.255 46 K C 0.494 177.241 176.600 0.245 0.000 0.988 46 K CA -0.831 55.516 56.287 0.100 0.000 0.915 46 K CB 1.698 34.163 32.500 -0.058 0.000 1.043 46 K HN 0.129 nan 8.250 nan 0.000 0.457 47 V N 1.861 121.873 119.914 0.164 0.000 2.432 47 V HA 0.377 4.497 4.120 -0.000 0.000 0.271 47 V C 0.892 176.921 176.094 -0.108 0.000 1.046 47 V CA -0.342 61.972 62.300 0.024 0.000 0.945 47 V CB 0.788 32.611 31.823 0.000 0.000 0.992 47 V HN 0.841 nan 8.190 nan 0.000 0.471 48 G N 3.382 111.721 108.800 -0.769 0.000 2.735 48 G HA2 0.723 4.683 3.960 -0.000 0.000 0.301 48 G HA3 0.723 4.683 3.960 -0.000 0.000 0.301 48 G C -0.774 173.410 174.900 -1.193 0.000 1.279 48 G CA -0.513 43.859 45.100 -1.213 0.000 1.019 48 G HN 0.557 nan 8.290 nan 0.000 0.497 49 T N -0.251 113.858 114.554 -0.741 0.000 2.886 49 T HA 0.663 5.013 4.350 -0.000 0.000 0.292 49 T C -0.408 174.041 174.700 -0.417 0.000 1.012 49 T CA -0.103 61.686 62.100 -0.519 0.000 0.982 49 T CB 1.682 70.350 68.868 -0.334 0.000 1.018 49 T HN 0.948 nan 8.240 nan 0.000 0.451 50 A N 2.941 125.379 122.820 -0.637 0.000 2.342 50 A HA 0.758 5.078 4.320 -0.000 0.000 0.323 50 A C -0.857 176.339 177.584 -0.647 0.000 1.125 50 A CA -0.711 50.952 52.037 -0.623 0.000 0.785 50 A CB 0.767 19.223 19.000 -0.907 0.000 1.221 50 A HN 0.902 nan 8.150 nan 0.000 0.463 51 H N 1.542 120.508 119.070 -0.174 0.000 2.529 51 H HA 0.553 5.108 4.556 -0.000 0.000 0.348 51 H C -1.407 173.893 175.328 -0.046 0.000 1.079 51 H CA -0.281 55.714 56.048 -0.089 0.000 1.198 51 H CB 1.782 31.503 29.762 -0.069 0.000 1.521 51 H HN 0.496 nan 8.280 nan 0.000 0.514 52 I N 4.137 124.756 120.570 0.082 0.000 2.466 52 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 52 I C -0.307 175.866 176.117 0.092 0.000 1.026 52 I CA -0.147 61.216 61.300 0.106 0.000 1.078 52 I CB 1.805 39.867 38.000 0.103 0.000 1.249 52 I HN 0.356 nan 8.210 nan 0.000 0.429 53 I N 6.021 126.628 120.570 0.061 0.000 2.582 53 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 53 I C -1.462 174.585 176.117 -0.116 0.000 1.066 53 I CA -0.900 60.365 61.300 -0.059 0.000 1.053 53 I CB 2.137 40.099 38.000 -0.064 0.000 1.241 53 I HN 0.449 nan 8.210 nan 0.000 0.421 54 Y N 5.650 125.603 120.300 -0.579 0.000 2.457 54 Y HA 0.512 5.062 4.550 -0.000 0.000 0.343 54 Y C -1.191 174.437 175.900 -0.453 0.000 0.994 54 Y CA -0.938 56.810 58.100 -0.585 0.000 1.031 54 Y CB 1.779 39.626 38.460 -1.021 0.000 1.246 54 Y HN 0.729 nan 8.280 nan 0.000 0.449 55 N N 0.812 119.021 118.700 -0.819 0.000 2.269 55 N HA 0.334 5.074 4.740 -0.000 0.000 0.304 55 N C -0.196 174.738 175.510 -0.959 0.000 1.072 55 N CA -0.364 52.281 53.050 -0.677 0.000 0.802 55 N CB 2.029 40.297 38.487 -0.364 0.000 1.348 55 N HN 0.445 nan 8.380 nan 0.000 0.484 56 S N 0.505 115.888 115.700 -0.528 0.000 2.603 56 S HA -0.054 4.415 4.470 -0.000 0.000 0.229 56 S C 1.040 175.510 174.600 -0.216 0.000 0.972 56 S CA 0.376 58.403 58.200 -0.290 0.000 0.935 56 S CB -0.468 62.742 63.200 0.016 0.000 0.769 56 S HN 0.428 nan 8.310 nan 0.000 0.536 57 V N 1.449 121.223 119.914 -0.233 0.000 2.341 57 V HA 0.203 4.323 4.120 -0.000 0.000 0.240 57 V C 2.861 178.854 176.094 -0.168 0.000 1.035 57 V CA 1.455 63.661 62.300 -0.157 0.000 1.033 57 V CB -1.478 30.269 31.823 -0.128 0.000 0.678 57 V HN 0.582 nan 8.190 nan 0.000 0.464 58 G N -1.102 107.570 108.800 -0.214 0.000 2.484 58 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 58 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 58 G C 0.859 175.635 174.900 -0.207 0.000 1.130 58 G CA 0.500 45.487 45.100 -0.189 0.000 0.784 58 G HN 0.537 nan 8.290 nan 0.000 0.543 59 K N -0.935 119.268 120.400 -0.327 0.000 3.096 59 K HA -0.202 4.118 4.320 -0.000 0.000 0.266 59 K C 0.254 176.806 176.600 -0.080 0.000 1.043 59 K CA 0.528 56.684 56.287 -0.219 0.000 0.758 59 K CB -0.837 31.621 32.500 -0.071 0.000 1.260 59 K HN 0.466 nan 8.250 nan 0.000 0.481 60 R N 1.335 121.738 120.500 -0.160 0.000 2.476 60 R HA 0.325 4.665 4.340 -0.000 0.000 0.305 60 R C -1.266 175.112 176.300 0.129 0.000 0.965 60 R CA -0.896 55.199 56.100 -0.007 0.000 0.867 60 R CB 0.899 31.165 30.300 -0.056 0.000 1.176 60 R HN 0.085 nan 8.270 nan 0.000 0.447 61 L N 3.187 124.590 121.223 0.299 0.000 2.265 61 L HA 0.440 4.780 4.340 -0.000 0.000 0.288 61 L C -1.149 175.852 176.870 0.218 0.000 1.058 61 L CA 0.481 55.525 54.840 0.341 0.000 0.809 61 L CB 1.604 43.879 42.059 0.361 0.000 1.179 61 L HN 0.564 nan 8.230 nan 0.000 0.429 62 S N 3.631 119.425 115.700 0.157 0.000 2.536 62 S HA 0.956 5.426 4.470 -0.000 0.000 0.287 62 S C -0.893 173.776 174.600 0.115 0.000 1.101 62 S CA -0.446 57.821 58.200 0.113 0.000 0.950 62 S CB 1.827 65.058 63.200 0.052 0.000 1.056 62 S HN 0.922 nan 8.310 nan 0.000 0.481 63 A N 1.924 124.805 122.820 0.103 0.000 2.486 63 A HA 0.854 5.174 4.320 -0.000 0.000 0.300 63 A C -1.146 176.467 177.584 0.049 0.000 1.048 63 A CA -0.753 51.336 52.037 0.087 0.000 0.696 63 A CB 1.184 20.244 19.000 0.100 0.000 1.278 63 A HN 0.745 nan 8.150 nan 0.000 0.405 64 V N 0.305 120.244 119.914 0.041 0.000 2.735 64 V HA 0.793 4.913 4.120 -0.000 0.000 0.310 64 V C -0.492 175.584 176.094 -0.031 0.000 1.061 64 V CA -0.823 61.493 62.300 0.026 0.000 0.913 64 V CB 1.499 33.362 31.823 0.066 0.000 1.005 64 V HN 0.712 nan 8.190 nan 0.000 0.428 65 V N 2.834 122.693 119.914 -0.092 0.000 2.588 65 V HA 0.843 4.962 4.120 -0.000 0.000 0.304 65 V C -0.018 176.061 176.094 -0.026 0.000 1.042 65 V CA -0.124 62.074 62.300 -0.170 0.000 0.877 65 V CB 1.781 33.296 31.823 -0.513 0.000 0.996 65 V HN 1.186 nan 8.190 nan 0.000 0.425 66 S N 3.401 119.072 115.700 -0.048 0.000 2.651 66 S HA 0.866 5.336 4.470 -0.000 0.000 0.279 66 S C -1.571 172.927 174.600 -0.170 0.000 1.148 66 S CA -0.880 57.334 58.200 0.023 0.000 0.837 66 S CB 1.833 65.079 63.200 0.076 0.000 1.138 66 S HN 0.406 nan 8.310 nan 0.000 0.478 67 Y N 0.108 120.482 120.300 0.123 0.000 2.524 67 Y HA 0.491 5.041 4.550 -0.000 0.000 0.344 67 Y C -1.943 173.982 175.900 0.042 0.000 1.012 67 Y CA -2.055 56.083 58.100 0.063 0.000 1.068 67 Y CB 1.450 39.964 38.460 0.091 0.000 1.249 67 Y HN 0.417 nan 8.280 nan 0.000 0.468 68 P HA -0.246 nan 4.420 nan 0.000 0.216 68 P C 1.310 178.669 177.300 0.098 0.000 1.157 68 P CA 2.175 65.339 63.100 0.107 0.000 0.880 68 P CB 0.173 31.924 31.700 0.084 0.000 0.791 69 N N -0.490 118.273 118.700 0.105 0.000 2.242 69 N HA -0.191 4.548 4.740 -0.000 0.000 0.191 69 N C 1.403 176.957 175.510 0.073 0.000 1.005 69 N CA 2.529 55.619 53.050 0.068 0.000 0.877 69 N CB -1.142 37.368 38.487 0.039 0.000 0.983 69 N HN 0.332 nan 8.380 nan 0.000 0.439 70 G N -0.962 107.900 108.800 0.103 0.000 2.380 70 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.197 70 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.197 70 G C -0.485 174.481 174.900 0.110 0.000 1.001 70 G CA 0.124 45.277 45.100 0.088 0.000 0.668 70 G HN 0.626 nan 8.290 nan 0.000 0.483 71 D N 1.684 122.171 120.400 0.144 0.000 2.458 71 D HA 0.512 5.152 4.640 -0.000 0.000 0.243 71 D C 0.474 176.911 176.300 0.228 0.000 1.146 71 D CA 1.337 55.439 54.000 0.170 0.000 0.877 71 D CB 0.916 41.822 40.800 0.177 0.000 1.176 71 D HN 0.794 nan 8.370 nan 0.000 0.461 72 S N 1.691 117.506 115.700 0.191 0.000 2.537 72 S HA 0.797 5.266 4.470 -0.000 0.000 0.270 72 S C -1.236 173.469 174.600 0.175 0.000 1.142 72 S CA -0.896 57.418 58.200 0.190 0.000 0.870 72 S CB 1.508 64.780 63.200 0.121 0.000 1.112 72 S HN 0.555 nan 8.310 nan 0.000 0.466 73 A N 1.836 124.761 122.820 0.175 0.000 2.365 73 A HA 0.897 5.216 4.320 -0.000 0.000 0.318 73 A C -0.246 177.381 177.584 0.072 0.000 1.091 73 A CA -0.725 51.400 52.037 0.147 0.000 0.763 73 A CB 1.595 20.733 19.000 0.229 0.000 1.248 73 A HN 0.893 nan 8.150 nan 0.000 0.442 74 T N 0.709 115.308 114.554 0.074 0.000 2.900 74 T HA 0.649 4.999 4.350 -0.000 0.000 0.295 74 T C -1.322 173.423 174.700 0.075 0.000 1.044 74 T CA -0.476 61.659 62.100 0.059 0.000 0.995 74 T CB 1.647 70.546 68.868 0.051 0.000 1.072 74 T HN 1.158 nan 8.240 nan 0.000 0.473 75 V N 1.717 121.678 119.914 0.080 0.000 2.851 75 V HA 0.777 4.897 4.120 -0.000 0.000 0.307 75 V C -1.252 174.912 176.094 0.118 0.000 1.129 75 V CA -0.222 62.139 62.300 0.102 0.000 0.932 75 V CB 2.385 34.271 31.823 0.107 0.000 1.024 75 V HN 0.963 nan 8.190 nan 0.000 0.426 76 S N 4.457 120.241 115.700 0.139 0.000 2.632 76 S HA 0.863 5.333 4.470 -0.000 0.000 0.289 76 S C -1.991 172.765 174.600 0.260 0.000 1.115 76 S CA -0.472 57.826 58.200 0.162 0.000 0.889 76 S CB 2.008 65.270 63.200 0.103 0.000 1.116 76 S HN 0.875 nan 8.310 nan 0.000 0.486 77 Y N 1.214 121.564 120.300 0.085 0.000 2.390 77 Y HA 0.314 4.864 4.550 -0.000 0.000 0.324 77 Y C -1.897 174.059 175.900 0.093 0.000 1.151 77 Y CA -1.022 57.128 58.100 0.083 0.000 1.053 77 Y CB 1.091 39.607 38.460 0.094 0.000 1.277 77 Y HN 0.546 nan 8.280 nan 0.000 0.432 78 D N 4.989 125.116 120.400 -0.455 0.000 2.317 78 D HA 0.433 5.072 4.640 -0.000 0.000 0.252 78 D C -0.995 174.993 176.300 -0.520 0.000 1.174 78 D CA 0.490 54.285 54.000 -0.343 0.000 0.866 78 D CB 1.862 42.521 40.800 -0.236 0.000 1.127 78 D HN 0.354 nan 8.370 nan 0.000 0.467 79 V N 2.576 122.388 119.914 -0.170 0.000 2.852 79 V HA 0.122 4.242 4.120 -0.000 0.000 0.300 79 V C -1.592 174.564 176.094 0.102 0.000 1.205 79 V CA -0.870 61.391 62.300 -0.066 0.000 0.940 79 V CB 2.485 34.345 31.823 0.061 0.000 1.047 79 V HN 0.351 nan 8.190 nan 0.000 0.429 80 D N 5.481 125.905 120.400 0.041 0.000 2.393 80 D HA 0.269 4.909 4.640 -0.000 0.000 0.232 80 D C 1.120 177.418 176.300 -0.003 0.000 1.192 80 D CA -0.017 54.015 54.000 0.053 0.000 0.882 80 D CB 1.254 42.037 40.800 -0.027 0.000 1.038 80 D HN 0.603 nan 8.370 nan 0.000 0.499 81 L N 2.617 123.843 121.223 0.006 0.000 2.362 81 L HA -0.107 4.233 4.340 -0.000 0.000 0.219 81 L C 1.449 178.191 176.870 -0.214 0.000 1.134 81 L CA 0.432 55.208 54.840 -0.108 0.000 0.807 81 L CB -0.039 41.853 42.059 -0.279 0.000 0.927 81 L HN 0.303 nan 8.230 nan 0.000 0.447 82 D N 0.396 120.540 120.400 -0.426 0.000 2.149 82 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 82 D C 1.510 177.382 176.300 -0.714 0.000 0.990 82 D CA 1.138 54.477 54.000 -1.103 0.000 0.839 82 D CB -0.216 40.096 40.800 -0.813 0.000 0.948 82 D HN 0.315 nan 8.370 nan 0.000 0.460 83 N N -0.297 118.216 118.700 -0.312 0.000 2.398 83 N HA 0.010 4.750 4.740 -0.000 0.000 0.188 83 N C 1.242 176.731 175.510 -0.035 0.000 1.122 83 N CA 0.094 53.055 53.050 -0.147 0.000 0.866 83 N CB 1.175 39.611 38.487 -0.085 0.000 0.970 83 N HN 0.127 nan 8.380 nan 0.000 0.462 84 V N -0.580 119.330 119.914 -0.007 0.000 3.103 84 V HA 0.262 4.382 4.120 -0.000 0.000 0.229 84 V C 0.671 176.853 176.094 0.147 0.000 1.304 84 V CA 0.238 62.583 62.300 0.075 0.000 1.298 84 V CB 0.659 32.529 31.823 0.078 0.000 1.093 84 V HN -0.021 nan 8.190 nan 0.000 0.489 85 L N 2.252 123.602 121.223 0.212 0.000 2.344 85 L HA 0.471 4.811 4.340 -0.000 0.000 0.272 85 L C -2.258 174.919 176.870 0.512 0.000 1.035 85 L CA -1.822 53.203 54.840 0.309 0.000 0.807 85 L CB 1.445 43.682 42.059 0.297 0.000 1.237 85 L HN 0.107 nan 8.230 nan 0.000 0.442 86 P HA -0.028 nan 4.420 nan 0.000 0.271 86 P C 0.168 177.542 177.300 0.123 0.000 1.244 86 P CA -0.179 63.094 63.100 0.288 0.000 0.793 86 P CB 0.720 32.517 31.700 0.162 0.000 0.984 87 E N 0.162 120.139 120.200 -0.372 0.000 2.051 87 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 87 E C -0.282 176.010 176.600 -0.514 0.000 0.991 87 E CA 1.105 56.865 56.400 -1.067 0.000 0.799 87 E CB -0.056 29.129 29.700 -0.859 0.000 0.748 87 E HN 0.390 nan 8.360 nan 0.000 0.449 88 W N 0.302 121.482 121.300 -0.200 0.000 2.520 88 W HA 0.439 5.098 4.660 -0.000 0.000 0.323 88 W C -0.539 175.954 176.519 -0.044 0.000 1.062 88 W CA -0.775 56.505 57.345 -0.109 0.000 1.215 88 W CB 1.653 31.013 29.460 -0.166 0.000 1.340 88 W HN -0.096 nan 8.180 nan 0.000 0.516 89 V N 0.072 120.120 119.914 0.223 0.000 3.182 89 V HA 0.688 4.808 4.120 -0.000 0.000 0.308 89 V C -0.780 175.369 176.094 0.092 0.000 1.240 89 V CA -1.822 60.550 62.300 0.120 0.000 1.063 89 V CB 2.125 33.985 31.823 0.061 0.000 1.076 89 V HN 0.585 nan 8.190 nan 0.000 0.446 90 R N 0.125 120.631 120.500 0.010 0.000 2.832 90 R HA 0.872 5.212 4.340 -0.000 0.000 0.271 90 R C -1.083 175.086 176.300 -0.219 0.000 0.996 90 R CA -0.582 55.489 56.100 -0.048 0.000 0.977 90 R CB 2.276 32.550 30.300 -0.043 0.000 1.168 90 R HN 1.022 nan 8.270 nan 0.000 0.482 91 V N -1.404 118.342 119.914 -0.280 0.000 2.715 91 V HA 0.997 5.116 4.120 -0.000 0.000 0.310 91 V C -0.100 175.737 176.094 -0.429 0.000 1.054 91 V CA -0.514 61.471 62.300 -0.525 0.000 0.928 91 V CB 1.714 33.188 31.823 -0.582 0.000 1.007 91 V HN 0.897 nan 8.190 nan 0.000 0.437 92 G N 2.377 110.557 108.800 -1.032 0.000 2.660 92 G HA2 0.664 4.623 3.960 -0.000 0.000 0.290 92 G HA3 0.664 4.623 3.960 -0.000 0.000 0.290 92 G C -1.802 172.471 174.900 -1.044 0.000 1.432 92 G CA -1.031 43.469 45.100 -0.999 0.000 0.807 92 G HN 0.883 nan 8.290 nan 0.000 0.485 93 L N 0.518 121.274 121.223 -0.779 0.000 2.346 93 L HA 0.806 5.146 4.340 -0.000 0.000 0.274 93 L C 0.136 176.903 176.870 -0.172 0.000 1.007 93 L CA -0.904 53.568 54.840 -0.614 0.000 0.818 93 L CB 2.147 43.595 42.059 -1.018 0.000 1.284 93 L HN 0.549 nan 8.230 nan 0.000 0.424 94 S N 1.203 116.828 115.700 -0.125 0.000 2.549 94 S HA 0.940 5.410 4.470 -0.000 0.000 0.280 94 S C -1.262 173.235 174.600 -0.172 0.000 1.109 94 S CA -0.204 57.914 58.200 -0.137 0.000 0.905 94 S CB 1.973 65.022 63.200 -0.252 0.000 1.081 94 S HN 0.820 nan 8.310 nan 0.000 0.477 95 A N 1.852 124.580 122.820 -0.152 0.000 2.609 95 A HA 0.931 5.251 4.320 -0.000 0.000 0.291 95 A C -0.726 176.801 177.584 -0.095 0.000 1.096 95 A CA -0.325 51.645 52.037 -0.112 0.000 0.684 95 A CB 1.305 20.247 19.000 -0.097 0.000 1.282 95 A HN 1.732 nan 8.150 nan 0.000 0.412 96 S N -0.743 114.919 115.700 -0.064 0.000 2.596 96 S HA 0.913 5.382 4.470 -0.000 0.000 0.270 96 S C -0.533 174.044 174.600 -0.037 0.000 1.155 96 S CA 0.120 58.285 58.200 -0.057 0.000 0.827 96 S CB 1.468 64.632 63.200 -0.061 0.000 1.130 96 S HN 2.205 nan 8.310 nan 0.000 0.467 97 T N -1.917 112.610 114.554 -0.045 0.000 2.883 97 T HA 0.903 5.253 4.350 -0.000 0.000 0.296 97 T C 0.352 175.007 174.700 -0.075 0.000 1.117 97 T CA -0.221 61.851 62.100 -0.046 0.000 1.006 97 T CB 1.273 70.124 68.868 -0.029 0.000 1.191 97 T HN 1.314 nan 8.240 nan 0.000 0.508 98 G N 0.034 108.766 108.800 -0.113 0.000 3.359 98 G HA2 0.460 4.419 3.960 -0.000 0.000 0.187 98 G HA3 0.460 4.419 3.960 -0.000 0.000 0.187 98 G C 0.446 175.221 174.900 -0.209 0.000 1.294 98 G CA -0.116 44.892 45.100 -0.153 0.000 0.769 98 G HN 0.746 nan 8.290 nan 0.000 0.733 99 L N -0.286 120.729 121.223 -0.347 0.000 2.056 99 L HA 0.299 4.639 4.340 -0.000 0.000 0.207 99 L C 0.595 177.146 176.870 -0.531 0.000 1.078 99 L CA 0.925 55.469 54.840 -0.492 0.000 0.749 99 L CB -0.681 40.936 42.059 -0.737 0.000 0.901 99 L HN 0.315 nan 8.230 nan 0.000 0.433 100 Y N 1.039 121.245 120.300 -0.157 0.000 2.316 100 Y HA 0.509 5.058 4.550 -0.000 0.000 0.324 100 Y C 0.467 176.306 175.900 -0.102 0.000 1.267 100 Y CA -1.194 56.835 58.100 -0.118 0.000 1.311 100 Y CB 0.441 38.785 38.460 -0.193 0.000 1.267 100 Y HN 0.051 nan 8.280 nan 0.000 0.516 101 K N 0.493 120.975 120.400 0.136 0.000 2.522 101 K HA 0.710 5.030 4.320 -0.000 0.000 0.275 101 K C -1.570 175.071 176.600 0.069 0.000 1.006 101 K CA -0.955 55.370 56.287 0.065 0.000 0.890 101 K CB 3.299 35.827 32.500 0.046 0.000 1.475 101 K HN 0.848 nan 8.250 nan 0.000 0.441 102 E N -0.544 119.689 120.200 0.054 0.000 2.392 102 E HA 0.154 4.504 4.350 -0.000 0.000 0.281 102 E C -1.213 175.423 176.600 0.059 0.000 1.088 102 E CA -0.898 55.540 56.400 0.065 0.000 0.850 102 E CB 1.015 30.761 29.700 0.076 0.000 1.267 102 E HN 0.662 nan 8.360 nan 0.000 0.438 103 T N -0.152 114.445 114.554 0.072 0.000 2.930 103 T HA 0.274 4.623 4.350 -0.000 0.000 0.306 103 T C 0.003 174.756 174.700 0.088 0.000 1.045 103 T CA -0.396 61.746 62.100 0.070 0.000 1.134 103 T CB 0.044 68.961 68.868 0.082 0.000 0.961 103 T HN 0.524 nan 8.240 nan 0.000 0.545 104 N N 1.171 119.906 118.700 0.059 0.000 2.818 104 N HA 0.228 4.968 4.740 -0.000 0.000 0.301 104 N C -0.947 174.595 175.510 0.053 0.000 1.821 104 N CA -0.483 52.603 53.050 0.059 0.000 0.930 104 N CB 0.811 39.298 38.487 0.001 0.000 1.263 104 N HN 0.583 nan 8.380 nan 0.000 0.487 105 T N 1.385 116.006 114.554 0.112 0.000 2.794 105 T HA 0.241 4.591 4.350 -0.000 0.000 0.296 105 T C 0.275 175.063 174.700 0.147 0.000 0.949 105 T CA -0.059 62.096 62.100 0.093 0.000 1.101 105 T CB 0.881 69.817 68.868 0.113 0.000 0.905 105 T HN 0.102 nan 8.240 nan 0.000 0.516 106 I N 4.753 125.352 120.570 0.048 0.000 2.321 106 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 106 I C 0.620 176.867 176.117 0.217 0.000 0.998 106 I CA -0.589 60.787 61.300 0.127 0.000 1.227 106 I CB 1.261 39.222 38.000 -0.065 0.000 1.368 106 I HN 0.560 nan 8.210 nan 0.000 0.466 107 L N 4.693 126.112 121.223 0.327 0.000 2.416 107 L HA 0.085 4.425 4.340 -0.000 0.000 0.216 107 L C 0.775 177.951 176.870 0.510 0.000 1.098 107 L CA 0.728 55.784 54.840 0.360 0.000 0.840 107 L CB -0.161 42.032 42.059 0.224 0.000 0.981 107 L HN 0.808 nan 8.230 nan 0.000 0.462 108 S N -3.112 112.931 115.700 0.571 0.000 2.578 108 S HA 0.515 4.985 4.470 -0.000 0.000 0.272 108 S C -2.032 173.019 174.600 0.752 0.000 1.145 108 S CA -0.844 57.703 58.200 0.578 0.000 0.835 108 S CB 1.445 64.841 63.200 0.327 0.000 1.104 108 S HN 0.078 nan 8.310 nan 0.000 0.458 109 W N 2.285 123.901 121.300 0.526 0.000 3.615 109 W HA 0.690 5.350 4.660 -0.000 0.000 0.319 109 W C -1.268 175.511 176.519 0.433 0.000 1.172 109 W CA -0.156 57.527 57.345 0.564 0.000 1.240 109 W CB 1.549 31.455 29.460 0.743 0.000 1.313 109 W HN 1.315 nan 8.180 nan 0.000 0.487 110 S N 4.266 120.075 115.700 0.183 0.000 2.599 110 S HA 0.903 5.373 4.470 -0.000 0.000 0.287 110 S C -1.588 172.733 174.600 -0.466 0.000 1.105 110 S CA -0.699 57.317 58.200 -0.307 0.000 0.899 110 S CB 2.866 65.986 63.200 -0.133 0.000 1.100 110 S HN 0.712 nan 8.310 nan 0.000 0.482 111 F N 0.215 119.504 119.950 -1.101 0.000 2.628 111 F HA 0.648 5.175 4.527 -0.000 0.000 0.309 111 F C -1.413 174.016 175.800 -0.618 0.000 1.108 111 F CA 0.021 57.489 58.000 -0.887 0.000 0.971 111 F CB 2.015 40.216 39.000 -1.332 0.000 1.279 111 F HN 0.763 nan 8.300 nan 0.000 0.441 112 T N 3.449 117.413 114.554 -0.983 0.000 2.881 112 T HA 0.537 4.887 4.350 -0.000 0.000 0.290 112 T C -1.414 172.812 174.700 -0.790 0.000 1.000 112 T CA -0.736 61.001 62.100 -0.604 0.000 0.978 112 T CB 1.669 70.381 68.868 -0.260 0.000 0.997 112 T HN 0.558 nan 8.240 nan 0.000 0.443 113 S N 2.313 117.780 115.700 -0.388 0.000 2.532 113 S HA 0.657 5.126 4.470 -0.000 0.000 0.299 113 S C -1.168 173.433 174.600 0.002 0.000 1.105 113 S CA -0.770 57.378 58.200 -0.087 0.000 1.018 113 S CB 0.541 63.859 63.200 0.196 0.000 1.021 113 S HN 0.568 nan 8.310 nan 0.000 0.483 114 K N 2.551 122.969 120.400 0.029 0.000 2.378 114 K HA 0.615 4.935 4.320 -0.000 0.000 0.252 114 K C -1.749 174.867 176.600 0.027 0.000 0.931 114 K CA -0.796 55.501 56.287 0.016 0.000 0.794 114 K CB 2.043 34.535 32.500 -0.015 0.000 1.181 114 K HN 0.399 nan 8.250 nan 0.000 0.425 115 L N 3.072 124.297 121.223 0.002 0.000 2.415 115 L HA 0.376 4.716 4.340 -0.000 0.000 0.268 115 L C -1.622 175.233 176.870 -0.025 0.000 0.984 115 L CA -0.519 54.304 54.840 -0.029 0.000 0.853 115 L CB 1.164 43.154 42.059 -0.116 0.000 1.215 115 L HN 0.375 nan 8.230 nan 0.000 0.419 116 K N 2.782 123.172 120.400 -0.017 0.000 2.264 116 K HA 0.503 4.822 4.320 -0.000 0.000 0.277 116 K C 0.227 176.818 176.600 -0.015 0.000 1.067 116 K CA -0.170 56.111 56.287 -0.011 0.000 0.900 116 K CB 1.199 33.693 32.500 -0.010 0.000 1.124 116 K HN 0.644 nan 8.250 nan 0.000 0.469 117 S N 2.049 117.740 115.700 -0.014 0.000 2.617 117 S HA 0.054 4.524 4.470 -0.000 0.000 0.259 117 S C 0.933 175.529 174.600 -0.006 0.000 1.301 117 S CA -0.473 57.723 58.200 -0.006 0.000 0.984 117 S CB 0.488 63.690 63.200 0.003 0.000 0.954 117 S HN 0.655 nan 8.310 nan 0.000 0.572 118 N N 0.743 119.441 118.700 -0.004 0.000 2.417 118 N HA -0.095 4.645 4.740 -0.000 0.000 0.187 118 N C 0.084 175.578 175.510 -0.026 0.000 1.027 118 N CA 0.925 53.968 53.050 -0.012 0.000 0.891 118 N CB -0.418 38.065 38.487 -0.006 0.000 0.956 118 N HN 0.454 nan 8.380 nan 0.000 0.442 119 S N 1.075 116.758 115.700 -0.028 0.000 2.979 119 S HA 0.125 4.595 4.470 -0.000 0.000 0.210 119 S C -0.362 174.183 174.600 -0.091 0.000 1.364 119 S CA -0.395 57.779 58.200 -0.045 0.000 1.208 119 S CB 0.165 63.352 63.200 -0.022 0.000 1.167 119 S HN 0.190 nan 8.310 nan 0.000 0.519 120 T N 4.124 118.594 114.554 -0.139 0.000 0.788 120 T HA -0.208 4.142 4.350 -0.000 0.000 0.746 120 T C 0.435 174.871 174.700 -0.439 0.000 0.988 120 T CA 0.836 62.747 62.100 -0.316 0.000 3.940 120 T CB -0.882 67.761 68.868 -0.375 0.000 2.225 120 T HN 0.851 nan 8.240 nan 0.000 0.384 121 H N -0.800 118.267 119.070 -0.004 0.000 3.612 121 H HA -0.173 4.383 4.556 -0.000 0.000 0.212 121 H C 0.906 176.234 175.328 0.000 0.000 1.041 121 H CA 1.510 57.556 56.048 -0.004 0.000 1.205 121 H CB -1.342 28.418 29.762 -0.002 0.000 1.159 121 H HN 0.690 nan 8.280 nan 0.000 0.323 122 E N 1.904 122.131 120.200 0.046 0.000 2.352 122 E HA 0.079 4.429 4.350 -0.000 0.000 0.197 122 E C -0.020 176.600 176.600 0.033 0.000 1.224 122 E CA 0.278 56.701 56.400 0.037 0.000 1.118 122 E CB -0.182 29.525 29.700 0.012 0.000 1.198 122 E HN 0.386 nan 8.360 nan 0.000 0.454 123 T N 1.389 115.967 114.554 0.041 0.000 2.888 123 T HA 0.142 4.491 4.350 -0.000 0.000 0.301 123 T C 0.268 174.991 174.700 0.039 0.000 1.001 123 T CA -0.384 61.734 62.100 0.029 0.000 1.147 123 T CB 0.330 69.214 68.868 0.026 0.000 0.931 123 T HN 0.067 nan 8.240 nan 0.000 0.541 124 N N 1.476 120.197 118.700 0.035 0.000 2.487 124 N HA 0.692 5.432 4.740 -0.000 0.000 0.292 124 N C -0.640 174.900 175.510 0.050 0.000 1.108 124 N CA -0.543 52.540 53.050 0.056 0.000 0.956 124 N CB 1.475 40.007 38.487 0.075 0.000 1.176 124 N HN 0.816 nan 8.380 nan 0.000 0.484 125 A N 0.843 123.704 122.820 0.067 0.000 2.549 125 A HA 0.699 5.019 4.320 -0.000 0.000 0.297 125 A C -1.731 175.913 177.584 0.100 0.000 1.061 125 A CA -0.539 51.534 52.037 0.060 0.000 0.690 125 A CB 1.159 20.175 19.000 0.028 0.000 1.287 125 A HN 0.518 nan 8.150 nan 0.000 0.402 126 L N 1.453 122.743 121.223 0.112 0.000 2.385 126 L HA 0.840 5.179 4.340 -0.000 0.000 0.273 126 L C -0.984 175.937 176.870 0.085 0.000 0.990 126 L CA -0.141 54.788 54.840 0.150 0.000 0.821 126 L CB 1.885 44.098 42.059 0.256 0.000 1.279 126 L HN 0.933 nan 8.230 nan 0.000 0.412 127 H N 4.200 123.232 119.070 -0.063 0.000 2.759 127 H HA 0.709 5.265 4.556 -0.000 0.000 0.354 127 H C -1.782 173.418 175.328 -0.215 0.000 1.074 127 H CA -0.666 55.253 56.048 -0.215 0.000 1.226 127 H CB 1.345 30.992 29.762 -0.192 0.000 1.648 127 H HN 0.519 nan 8.280 nan 0.000 0.529 128 F N 3.045 122.343 119.950 -1.088 0.000 2.599 128 F HA 0.612 5.139 4.527 -0.000 0.000 0.311 128 F C -1.588 173.443 175.800 -1.282 0.000 1.076 128 F CA -1.420 55.860 58.000 -1.200 0.000 0.937 128 F CB 1.834 40.051 39.000 -1.305 0.000 1.282 128 F HN 0.587 nan 8.300 nan 0.000 0.460 129 M N 3.861 122.982 119.600 -0.799 0.000 2.224 129 M HA 0.568 5.048 4.480 -0.000 0.000 0.281 129 M C -2.490 173.470 176.300 -0.565 0.000 1.025 129 M CA -0.360 54.628 55.300 -0.519 0.000 0.954 129 M CB 1.472 33.935 32.600 -0.228 0.000 1.639 129 M HN 0.668 nan 8.290 nan 0.000 0.461 130 F N 4.109 124.042 119.950 -0.028 0.000 2.402 130 F HA 0.444 4.971 4.527 -0.000 0.000 0.355 130 F C 0.870 176.553 175.800 -0.195 0.000 1.123 130 F CA -0.629 57.230 58.000 -0.236 0.000 1.021 130 F CB 0.825 39.478 39.000 -0.579 0.000 1.160 130 F HN 0.598 nan 8.300 nan 0.000 0.451 131 N N 1.567 120.250 118.700 -0.029 0.000 2.322 131 N HA 0.007 4.747 4.740 -0.000 0.000 0.181 131 N C -0.142 175.365 175.510 -0.005 0.000 1.088 131 N CA 0.325 53.391 53.050 0.026 0.000 0.885 131 N CB 0.671 39.183 38.487 0.042 0.000 1.013 131 N HN 0.644 nan 8.380 nan 0.000 0.472 132 Q N -0.417 119.314 119.800 -0.116 0.000 2.359 132 Q HA 0.427 4.767 4.340 -0.000 0.000 0.274 132 Q C -1.773 174.086 176.000 -0.236 0.000 1.074 132 Q CA -0.499 55.273 55.803 -0.052 0.000 0.810 132 Q CB 1.580 30.337 28.738 0.032 0.000 1.342 132 Q HN -0.132 nan 8.270 nan 0.000 0.427 133 F N 1.029 121.061 119.950 0.136 0.000 2.495 133 F HA 0.538 5.065 4.527 -0.000 0.000 0.327 133 F C 0.137 175.976 175.800 0.066 0.000 1.103 133 F CA -0.532 57.521 58.000 0.088 0.000 0.949 133 F CB 2.255 41.278 39.000 0.038 0.000 1.142 133 F HN 0.527 nan 8.300 nan 0.000 0.457 134 S N 1.313 117.139 115.700 0.210 0.000 2.664 134 S HA 0.442 4.911 4.470 -0.000 0.000 0.304 134 S C 0.821 175.490 174.600 0.114 0.000 1.099 134 S CA -1.021 57.260 58.200 0.135 0.000 1.003 134 S CB 2.010 65.267 63.200 0.095 0.000 1.092 134 S HN 0.690 nan 8.310 nan 0.000 0.525 135 K N 0.091 120.539 120.400 0.079 0.000 2.107 135 K HA -0.184 4.135 4.320 -0.000 0.000 0.211 135 K C -0.054 176.573 176.600 0.045 0.000 1.049 135 K CA 2.034 58.354 56.287 0.054 0.000 0.927 135 K CB -0.180 32.344 32.500 0.040 0.000 0.714 135 K HN 0.651 nan 8.250 nan 0.000 0.452 136 D N 0.395 120.823 120.400 0.047 0.000 2.462 136 D HA 0.062 4.702 4.640 -0.000 0.000 0.249 136 D C -1.452 174.875 176.300 0.045 0.000 1.117 136 D CA -0.280 53.742 54.000 0.036 0.000 0.900 136 D CB 0.876 41.691 40.800 0.025 0.000 1.039 136 D HN -0.156 nan 8.370 nan 0.000 0.516 137 Q N 2.797 122.628 119.800 0.051 0.000 2.563 137 Q HA 0.249 4.588 4.340 -0.000 0.000 0.232 137 Q C 0.398 176.424 176.000 0.044 0.000 1.106 137 Q CA -0.225 55.617 55.803 0.066 0.000 0.913 137 Q CB 0.706 29.501 28.738 0.095 0.000 1.175 137 Q HN 0.247 nan 8.270 nan 0.000 0.540 138 K N 1.009 121.425 120.400 0.026 0.000 2.439 138 K HA -0.067 4.253 4.320 -0.000 0.000 0.197 138 K C 0.125 176.695 176.600 -0.050 0.000 1.041 138 K CA 1.089 57.370 56.287 -0.009 0.000 0.970 138 K CB 0.454 32.921 32.500 -0.056 0.000 0.773 138 K HN 0.553 nan 8.250 nan 0.000 0.479 139 D N 0.274 120.657 120.400 -0.029 0.000 2.319 139 D HA 0.002 4.642 4.640 -0.000 0.000 0.230 139 D C 0.045 176.293 176.300 -0.087 0.000 1.094 139 D CA 0.185 54.117 54.000 -0.114 0.000 0.856 139 D CB -0.028 40.776 40.800 0.007 0.000 0.915 139 D HN 0.051 nan 8.370 nan 0.000 0.517 140 L N 0.619 121.853 121.223 0.018 0.000 2.362 140 L HA 0.436 4.776 4.340 -0.000 0.000 0.275 140 L C -0.242 176.635 176.870 0.010 0.000 0.998 140 L CA -0.988 53.849 54.840 -0.004 0.000 0.820 140 L CB 2.596 44.635 42.059 -0.033 0.000 1.270 140 L HN -0.182 nan 8.230 nan 0.000 0.415 141 I N 4.690 125.228 120.570 -0.054 0.000 2.308 141 I HA 0.220 4.390 4.170 -0.000 0.000 0.293 141 I C -0.278 175.804 176.117 -0.058 0.000 1.078 141 I CA -0.217 61.028 61.300 -0.091 0.000 1.292 141 I CB 0.595 38.483 38.000 -0.187 0.000 1.423 141 I HN 0.339 nan 8.210 nan 0.000 0.493 142 L N 7.425 128.617 121.223 -0.052 0.000 2.292 142 L HA 0.410 4.750 4.340 -0.000 0.000 0.284 142 L C -0.110 176.723 176.870 -0.062 0.000 1.065 142 L CA -0.427 54.377 54.840 -0.060 0.000 0.806 142 L CB 0.877 42.901 42.059 -0.059 0.000 1.175 142 L HN 0.575 nan 8.230 nan 0.000 0.431 143 Q N 1.593 121.353 119.800 -0.067 0.000 2.377 143 Q HA 0.614 4.954 4.340 -0.000 0.000 0.271 143 Q C 0.497 176.451 176.000 -0.077 0.000 1.077 143 Q CA -0.167 55.594 55.803 -0.070 0.000 0.820 143 Q CB 2.493 31.188 28.738 -0.072 0.000 1.347 143 Q HN 0.825 nan 8.270 nan 0.000 0.444 144 G N 2.234 110.990 108.800 -0.073 0.000 2.561 144 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.289 144 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.289 144 G C -0.030 174.830 174.900 -0.066 0.000 1.169 144 G CA 0.342 45.399 45.100 -0.072 0.000 0.980 144 G HN 0.730 nan 8.290 nan 0.000 0.550 145 D N 2.101 122.460 120.400 -0.069 0.000 2.340 145 D HA 0.440 5.080 4.640 -0.000 0.000 0.220 145 D C 1.437 177.696 176.300 -0.069 0.000 1.039 145 D CA 0.896 54.859 54.000 -0.062 0.000 0.866 145 D CB -0.178 40.588 40.800 -0.057 0.000 0.913 145 D HN 0.871 nan 8.370 nan 0.000 0.523 146 A N 1.138 123.908 122.820 -0.084 0.000 2.520 146 A HA 0.387 4.707 4.320 -0.000 0.000 0.245 146 A C 0.831 178.362 177.584 -0.088 0.000 1.072 146 A CA 0.151 52.127 52.037 -0.102 0.000 0.761 146 A CB -0.002 18.924 19.000 -0.124 0.000 1.004 146 A HN 0.167 nan 8.150 nan 0.000 0.499 147 T N -0.469 114.030 114.554 -0.092 0.000 2.906 147 T HA 0.817 5.167 4.350 -0.000 0.000 0.295 147 T C -0.267 174.378 174.700 -0.092 0.000 1.075 147 T CA -0.071 61.986 62.100 -0.071 0.000 1.005 147 T CB 1.652 70.494 68.868 -0.043 0.000 1.136 147 T HN 1.159 nan 8.240 nan 0.000 0.498 148 T N -2.354 112.171 114.554 -0.048 0.000 2.916 148 T HA 0.779 5.129 4.350 -0.000 0.000 0.292 148 T C 1.000 175.730 174.700 0.050 0.000 1.055 148 T CA -0.129 61.962 62.100 -0.014 0.000 1.009 148 T CB 1.280 70.179 68.868 0.051 0.000 1.118 148 T HN 1.971 nan 8.240 nan 0.000 0.497 149 G N 1.126 109.989 108.800 0.106 0.000 2.339 149 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.209 149 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.209 149 G C 0.381 175.332 174.900 0.084 0.000 1.015 149 G CA -0.061 45.101 45.100 0.103 0.000 0.635 149 G HN 1.499 nan 8.290 nan 0.000 0.499 150 T N 1.865 116.456 114.554 0.061 0.000 2.708 150 T HA 0.374 4.723 4.350 -0.000 0.000 0.257 150 T C 0.455 175.199 174.700 0.073 0.000 1.002 150 T CA 0.759 62.890 62.100 0.052 0.000 1.269 150 T CB 0.155 69.041 68.868 0.030 0.000 0.966 150 T HN 0.626 nan 8.240 nan 0.000 0.534 151 D N 1.948 122.392 120.400 0.074 0.000 2.945 151 D HA -0.192 4.448 4.640 -0.000 0.000 0.225 151 D C 1.232 177.603 176.300 0.119 0.000 1.158 151 D CA 1.560 55.611 54.000 0.085 0.000 0.805 151 D CB -1.583 39.264 40.800 0.079 0.000 1.098 151 D HN 1.282 nan 8.370 nan 0.000 0.426 152 G N -0.443 108.440 108.800 0.138 0.000 2.225 152 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.267 152 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.267 152 G C 0.153 175.252 174.900 0.331 0.000 1.024 152 G CA 0.591 45.812 45.100 0.201 0.000 0.784 152 G HN 0.461 nan 8.290 nan 0.000 0.507 153 N N -1.031 117.826 118.700 0.263 0.000 2.402 153 N HA 0.712 5.452 4.740 -0.000 0.000 0.294 153 N C -0.471 175.023 175.510 -0.027 0.000 1.203 153 N CA -0.840 52.349 53.050 0.231 0.000 0.838 153 N CB 1.679 40.242 38.487 0.125 0.000 1.306 153 N HN 0.353 nan 8.380 nan 0.000 0.510 154 L N 0.620 121.595 121.223 -0.413 0.000 2.287 154 L HA 0.439 4.779 4.340 -0.000 0.000 0.287 154 L C -0.516 176.183 176.870 -0.284 0.000 1.022 154 L CA -0.198 54.290 54.840 -0.587 0.000 0.814 154 L CB 0.719 42.043 42.059 -1.225 0.000 1.217 154 L HN 0.303 nan 8.230 nan 0.000 0.420 155 E N 5.951 126.045 120.200 -0.176 0.000 2.081 155 E HA 0.179 4.529 4.350 -0.000 0.000 0.281 155 E C 0.656 177.181 176.600 -0.125 0.000 0.986 155 E CA -0.160 56.177 56.400 -0.105 0.000 0.796 155 E CB 1.742 31.410 29.700 -0.054 0.000 1.085 155 E HN 0.802 nan 8.360 nan 0.000 0.398 156 L N 1.611 122.759 121.223 -0.125 0.000 2.217 156 L HA -0.072 4.267 4.340 -0.000 0.000 0.211 156 L C 1.254 178.065 176.870 -0.098 0.000 1.107 156 L CA 1.081 55.840 54.840 -0.136 0.000 0.783 156 L CB -0.070 41.896 42.059 -0.155 0.000 0.919 156 L HN 0.467 nan 8.230 nan 0.000 0.442 157 T N -3.713 110.799 114.554 -0.069 0.000 2.864 157 T HA 0.454 4.804 4.350 -0.000 0.000 0.289 157 T C -0.135 174.542 174.700 -0.038 0.000 1.082 157 T CA -1.099 60.969 62.100 -0.054 0.000 1.009 157 T CB 1.696 70.537 68.868 -0.045 0.000 1.234 157 T HN -0.184 nan 8.240 nan 0.000 0.526 158 R N 0.618 121.099 120.500 -0.032 0.000 2.491 158 R HA 0.549 4.889 4.340 -0.000 0.000 0.283 158 R C -0.765 175.528 176.300 -0.010 0.000 1.072 158 R CA -0.312 55.774 56.100 -0.023 0.000 1.048 158 R CB 0.522 30.808 30.300 -0.023 0.000 0.983 158 R HN 0.572 nan 8.270 nan 0.000 0.450 159 V N 1.891 121.802 119.914 -0.005 0.000 2.638 159 V HA 0.228 4.348 4.120 -0.000 0.000 0.306 159 V C 0.543 176.639 176.094 0.004 0.000 1.052 159 V CA -0.943 61.360 62.300 0.005 0.000 0.885 159 V CB 1.915 33.746 31.823 0.012 0.000 0.999 159 V HN 0.942 nan 8.190 nan 0.000 0.424 160 S N 2.812 118.517 115.700 0.007 0.000 2.617 160 S HA 0.159 4.629 4.470 -0.000 0.000 0.259 160 S C 1.523 176.129 174.600 0.010 0.000 1.301 160 S CA 0.200 58.404 58.200 0.006 0.000 0.984 160 S CB 1.048 64.253 63.200 0.007 0.000 0.954 160 S HN 1.060 nan 8.310 nan 0.000 0.572 161 S N 1.458 117.164 115.700 0.009 0.000 2.387 161 S HA -0.251 4.219 4.470 -0.000 0.000 0.230 161 S C 1.287 175.896 174.600 0.016 0.000 1.035 161 S CA 1.443 59.650 58.200 0.012 0.000 1.014 161 S CB -1.307 61.899 63.200 0.011 0.000 0.836 161 S HN 0.977 nan 8.310 nan 0.000 0.466 162 N N 1.424 120.133 118.700 0.015 0.000 2.434 162 N HA 0.310 5.050 4.740 -0.000 0.000 0.196 162 N C 0.999 176.522 175.510 0.021 0.000 1.183 162 N CA 0.534 53.594 53.050 0.018 0.000 0.849 162 N CB -0.474 38.022 38.487 0.016 0.000 0.992 162 N HN 0.582 nan 8.380 nan 0.000 0.460 163 G N -1.089 107.725 108.800 0.022 0.000 2.136 163 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.242 163 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.242 163 G C -0.140 174.777 174.900 0.029 0.000 0.989 163 G CA 0.248 45.364 45.100 0.027 0.000 0.682 163 G HN 0.752 nan 8.290 nan 0.000 0.522 164 S N 1.534 117.248 115.700 0.024 0.000 2.438 164 S HA 0.721 5.190 4.470 -0.000 0.000 0.293 164 S C -1.814 172.800 174.600 0.024 0.000 1.141 164 S CA -1.070 57.146 58.200 0.026 0.000 1.080 164 S CB 2.033 65.247 63.200 0.023 0.000 0.978 164 S HN 0.254 nan 8.310 nan 0.000 0.479 165 P HA 0.226 nan 4.420 nan 0.000 0.275 165 P C -1.035 176.275 177.300 0.017 0.000 1.228 165 P CA -0.409 62.706 63.100 0.024 0.000 0.786 165 P CB 0.587 32.307 31.700 0.035 0.000 0.927 166 Q N 0.809 120.612 119.800 0.005 0.000 2.235 166 Q HA 0.508 4.848 4.340 -0.000 0.000 0.256 166 Q C 0.777 176.769 176.000 -0.012 0.000 0.951 166 Q CA -0.528 55.272 55.803 -0.004 0.000 0.890 166 Q CB 1.401 30.132 28.738 -0.012 0.000 1.279 166 Q HN 0.554 nan 8.270 nan 0.000 0.444 167 G N 0.087 108.875 108.800 -0.021 0.000 2.621 167 G HA2 0.256 4.216 3.960 -0.000 0.000 0.271 167 G HA3 0.256 4.216 3.960 -0.000 0.000 0.271 167 G C -0.353 174.515 174.900 -0.053 0.000 1.236 167 G CA -0.425 44.649 45.100 -0.043 0.000 0.958 167 G HN 0.638 nan 8.290 nan 0.000 0.512 168 S N -1.512 114.145 115.700 -0.071 0.000 3.405 168 S HA -0.139 4.331 4.470 -0.000 0.000 0.373 168 S C 0.265 174.831 174.600 -0.057 0.000 0.939 168 S CA 1.009 59.168 58.200 -0.068 0.000 1.295 168 S CB -1.294 61.866 63.200 -0.067 0.000 0.919 168 S HN 1.107 nan 8.310 nan 0.000 0.535 169 S N 0.304 115.970 115.700 -0.056 0.000 2.536 169 S HA 0.821 5.291 4.470 -0.000 0.000 0.287 169 S C -0.477 174.085 174.600 -0.064 0.000 1.101 169 S CA -0.340 57.828 58.200 -0.054 0.000 0.950 169 S CB 1.504 64.678 63.200 -0.045 0.000 1.056 169 S HN 0.767 nan 8.310 nan 0.000 0.481 170 V N 1.038 120.909 119.914 -0.072 0.000 2.971 170 V HA 1.020 5.139 4.120 -0.000 0.000 0.309 170 V C 0.172 176.209 176.094 -0.095 0.000 1.130 170 V CA -0.559 61.687 62.300 -0.089 0.000 0.964 170 V CB 1.334 33.096 31.823 -0.102 0.000 1.029 170 V HN 1.170 nan 8.190 nan 0.000 0.427 171 G N 2.100 110.833 108.800 -0.111 0.000 2.755 171 G HA2 0.752 4.712 3.960 -0.000 0.000 0.297 171 G HA3 0.752 4.712 3.960 -0.000 0.000 0.297 171 G C -1.497 173.327 174.900 -0.127 0.000 1.441 171 G CA -0.933 44.101 45.100 -0.111 0.000 0.964 171 G HN 0.754 nan 8.290 nan 0.000 0.540 172 R N -0.269 120.165 120.500 -0.110 0.000 2.808 172 R HA 0.851 5.190 4.340 -0.000 0.000 0.272 172 R C -0.820 175.432 176.300 -0.080 0.000 0.995 172 R CA -0.870 55.183 56.100 -0.078 0.000 0.917 172 R CB 2.633 32.927 30.300 -0.010 0.000 1.217 172 R HN 0.856 nan 8.270 nan 0.000 0.471 173 A N 1.978 124.738 122.820 -0.100 0.000 2.359 173 A HA 0.663 4.983 4.320 -0.000 0.000 0.303 173 A C -1.475 176.095 177.584 -0.024 0.000 1.066 173 A CA -0.577 51.411 52.037 -0.081 0.000 0.730 173 A CB 0.855 19.771 19.000 -0.141 0.000 1.211 173 A HN 0.401 nan 8.150 nan 0.000 0.439 174 L N 2.121 123.372 121.223 0.046 0.000 2.329 174 L HA 0.539 4.879 4.340 -0.000 0.000 0.279 174 L C -0.188 176.767 176.870 0.141 0.000 1.014 174 L CA -0.342 54.534 54.840 0.060 0.000 0.814 174 L CB 1.407 43.454 42.059 -0.021 0.000 1.257 174 L HN 0.711 nan 8.230 nan 0.000 0.424 175 F N 1.439 121.409 119.950 0.034 0.000 2.518 175 F HA 0.006 4.533 4.527 -0.000 0.000 0.359 175 F C 1.044 176.807 175.800 -0.061 0.000 1.118 175 F CA 0.202 58.102 58.000 -0.166 0.000 1.287 175 F CB 0.490 39.159 39.000 -0.551 0.000 1.132 175 F HN 0.509 nan 8.300 nan 0.000 0.587 176 Y N 4.398 124.079 120.300 -1.031 0.000 2.145 176 Y HA 0.032 4.581 4.550 -0.000 0.000 0.286 176 Y C 1.289 176.930 175.900 -0.432 0.000 1.145 176 Y CA 1.373 59.093 58.100 -0.633 0.000 1.148 176 Y CB -0.663 37.414 38.460 -0.638 0.000 0.981 176 Y HN 0.573 nan 8.280 nan 0.000 0.507 177 A N 1.516 124.182 122.820 -0.257 0.000 2.450 177 A HA 0.298 4.618 4.320 -0.000 0.000 0.255 177 A C -2.356 175.350 177.584 0.203 0.000 1.096 177 A CA -1.298 50.813 52.037 0.123 0.000 0.778 177 A CB -0.596 18.603 19.000 0.331 0.000 1.031 177 A HN 0.202 nan 8.150 nan 0.000 0.494 178 P HA 0.191 nan 4.420 nan 0.000 0.267 178 P C -0.723 176.858 177.300 0.469 0.000 1.201 178 P CA 0.078 63.338 63.100 0.266 0.000 0.775 178 P CB 0.508 32.312 31.700 0.174 0.000 0.854 179 V N 2.453 122.619 119.914 0.420 0.000 2.495 179 V HA 0.202 4.322 4.120 -0.000 0.000 0.298 179 V C 0.021 176.162 176.094 0.077 0.000 1.031 179 V CA -0.483 62.004 62.300 0.311 0.000 0.871 179 V CB 1.207 33.165 31.823 0.224 0.000 0.988 179 V HN 0.560 nan 8.190 nan 0.000 0.432 180 H N 3.857 122.660 119.070 -0.446 0.000 2.846 180 H HA 0.279 4.834 4.556 -0.000 0.000 0.278 180 H C 0.414 175.491 175.328 -0.418 0.000 1.117 180 H CA -0.537 54.866 56.048 -1.075 0.000 1.406 180 H CB 1.054 30.002 29.762 -1.355 0.000 1.445 180 H HN 0.590 nan 8.280 nan 0.000 0.469 181 I N 6.509 126.998 120.570 -0.136 0.000 3.708 181 I HA 0.069 4.239 4.170 -0.000 0.000 0.302 181 I C -0.424 175.827 176.117 0.222 0.000 1.255 181 I CA 0.293 61.660 61.300 0.110 0.000 1.362 181 I CB 0.190 38.299 38.000 0.183 0.000 1.100 181 I HN 0.577 nan 8.210 nan 0.000 0.434 182 W N 0.012 121.262 121.300 -0.084 0.000 3.059 182 W HA 0.601 5.261 4.660 -0.000 0.000 0.329 182 W C -1.320 175.068 176.519 -0.217 0.000 1.246 182 W CA -0.857 56.422 57.345 -0.110 0.000 1.190 182 W CB 0.737 30.211 29.460 0.024 0.000 1.423 182 W HN -0.089 nan 8.180 nan 0.000 0.571 183 E N 0.370 120.621 120.200 0.085 0.000 2.308 183 E HA 0.364 4.714 4.350 -0.000 0.000 0.275 183 E C 0.265 177.041 176.600 0.293 0.000 0.890 183 E CA -0.435 55.938 56.400 -0.045 0.000 0.754 183 E CB 2.586 32.135 29.700 -0.251 0.000 1.207 183 E HN 0.336 nan 8.360 nan 0.000 0.426 184 S N 1.342 117.233 115.700 0.319 0.000 2.372 184 S HA -0.221 4.249 4.470 -0.000 0.000 0.227 184 S C 1.464 176.171 174.600 0.178 0.000 1.044 184 S CA 1.785 60.178 58.200 0.321 0.000 1.050 184 S CB -0.287 63.057 63.200 0.239 0.000 0.901 184 S HN 0.630 nan 8.310 nan 0.000 0.447 185 S N 0.806 116.578 115.700 0.119 0.000 2.667 185 S HA 0.626 5.095 4.470 -0.000 0.000 0.251 185 S C -0.019 174.609 174.600 0.047 0.000 1.075 185 S CA -0.324 57.920 58.200 0.073 0.000 1.130 185 S CB -0.213 63.023 63.200 0.060 0.000 0.795 185 S HN 0.441 nan 8.310 nan 0.000 0.462 186 A N 0.128 122.983 122.820 0.058 0.000 2.337 186 A HA 0.759 5.079 4.320 -0.000 0.000 0.329 186 A C 0.767 178.368 177.584 0.029 0.000 1.146 186 A CA -0.717 51.337 52.037 0.029 0.000 0.800 186 A CB 1.505 20.515 19.000 0.017 0.000 1.220 186 A HN 0.285 nan 8.150 nan 0.000 0.472 187 V N 1.706 121.625 119.914 0.009 0.000 2.426 187 V HA 0.031 4.151 4.120 -0.000 0.000 0.242 187 V C 0.340 176.428 176.094 -0.009 0.000 1.036 187 V CA 1.541 63.840 62.300 -0.002 0.000 1.044 187 V CB 0.379 32.196 31.823 -0.010 0.000 0.688 187 V HN 0.659 nan 8.190 nan 0.000 0.462 188 V N -0.546 119.363 119.914 -0.008 0.000 2.709 188 V HA 0.884 5.004 4.120 -0.000 0.000 0.308 188 V C -0.456 175.645 176.094 0.013 0.000 1.062 188 V CA -0.559 61.733 62.300 -0.013 0.000 0.901 188 V CB 1.301 33.105 31.823 -0.033 0.000 1.003 188 V HN 0.198 nan 8.190 nan 0.000 0.425 189 A N 3.042 125.890 122.820 0.045 0.000 2.401 189 A HA 1.045 5.365 4.320 -0.000 0.000 0.310 189 A C -0.229 177.412 177.584 0.096 0.000 1.075 189 A CA -0.130 51.974 52.037 0.112 0.000 0.746 189 A CB 1.951 21.081 19.000 0.215 0.000 1.277 189 A HN 1.766 nan 8.150 nan 0.000 0.425 190 S N 0.268 116.045 115.700 0.127 0.000 2.558 190 S HA 0.816 5.286 4.470 -0.000 0.000 0.277 190 S C -0.937 173.736 174.600 0.122 0.000 1.143 190 S CA -0.594 57.625 58.200 0.031 0.000 0.865 190 S CB 0.707 63.845 63.200 -0.103 0.000 1.102 190 S HN 1.950 nan 8.310 nan 0.000 0.454 191 F N -0.473 119.529 119.950 0.087 0.000 2.662 191 F HA 0.904 5.431 4.527 -0.000 0.000 0.312 191 F C -1.555 174.187 175.800 -0.098 0.000 1.113 191 F CA -0.746 57.197 58.000 -0.095 0.000 0.951 191 F CB 1.284 40.273 39.000 -0.018 0.000 1.344 191 F HN 0.801 nan 8.300 nan 0.000 0.462 192 D N 1.080 121.455 120.400 -0.042 0.000 2.661 192 D HA 0.664 5.304 4.640 -0.000 0.000 0.228 192 D C -1.786 174.461 176.300 -0.088 0.000 1.210 192 D CA -0.622 53.373 54.000 -0.009 0.000 0.826 192 D CB 2.114 42.870 40.800 -0.074 0.000 1.542 192 D HN 1.065 nan 8.370 nan 0.000 0.447 193 A N 0.726 123.538 122.820 -0.012 0.000 2.454 193 A HA 0.781 5.101 4.320 -0.000 0.000 0.302 193 A C -0.873 176.731 177.584 0.032 0.000 1.079 193 A CA -0.570 51.452 52.037 -0.024 0.000 0.731 193 A CB 2.113 20.880 19.000 -0.388 0.000 1.299 193 A HN 0.500 nan 8.150 nan 0.000 0.413 194 T N 1.240 115.891 114.554 0.161 0.000 2.933 194 T HA 0.716 5.066 4.350 -0.000 0.000 0.305 194 T C -1.120 173.807 174.700 0.380 0.000 1.092 194 T CA -0.171 61.960 62.100 0.051 0.000 1.008 194 T CB 0.967 69.830 68.868 -0.008 0.000 1.102 194 T HN 1.106 nan 8.240 nan 0.000 0.469 195 F N -0.702 119.316 119.950 0.112 0.000 2.645 195 F HA 0.839 5.366 4.527 -0.000 0.000 0.310 195 F C -0.499 175.383 175.800 0.136 0.000 1.102 195 F CA -1.127 57.015 58.000 0.236 0.000 0.952 195 F CB 1.169 40.310 39.000 0.236 0.000 1.326 195 F HN 0.561 nan 8.300 nan 0.000 0.456 196 T N 0.399 115.127 114.554 0.290 0.000 2.863 196 T HA 0.837 5.187 4.350 -0.000 0.000 0.285 196 T C -1.156 173.693 174.700 0.248 0.000 1.009 196 T CA -0.607 61.505 62.100 0.020 0.000 0.989 196 T CB 1.794 70.645 68.868 -0.027 0.000 1.004 196 T HN 1.048 nan 8.240 nan 0.000 0.455 197 F N 1.084 121.139 119.950 0.175 0.000 2.613 197 F HA 0.827 5.354 4.527 -0.000 0.000 0.310 197 F C -1.863 174.053 175.800 0.194 0.000 1.085 197 F CA -1.956 56.181 58.000 0.228 0.000 0.945 197 F CB 1.513 40.702 39.000 0.315 0.000 1.298 197 F HN 0.599 nan 8.300 nan 0.000 0.455 198 L N 4.286 125.746 121.223 0.395 0.000 2.388 198 L HA 0.606 4.946 4.340 -0.000 0.000 0.267 198 L C -1.524 175.567 176.870 0.368 0.000 0.995 198 L CA -1.088 53.944 54.840 0.321 0.000 0.864 198 L CB 0.841 43.011 42.059 0.184 0.000 1.216 198 L HN 0.703 nan 8.230 nan 0.000 0.430 199 I N 5.036 125.893 120.570 0.479 0.000 2.304 199 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 199 I C 0.063 176.309 176.117 0.215 0.000 1.018 199 I CA -0.188 61.309 61.300 0.329 0.000 1.260 199 I CB 0.787 39.001 38.000 0.357 0.000 1.390 199 I HN 0.536 nan 8.210 nan 0.000 0.475 200 K N 4.834 125.321 120.400 0.145 0.000 2.507 200 K HA 0.407 4.727 4.320 -0.000 0.000 0.252 200 K C -1.120 175.526 176.600 0.077 0.000 0.943 200 K CA -0.373 55.972 56.287 0.098 0.000 0.808 200 K CB 1.867 34.419 32.500 0.086 0.000 1.142 200 K HN 0.500 nan 8.250 nan 0.000 0.426 201 S N 5.680 121.417 115.700 0.061 0.000 2.520 201 S HA 0.341 4.810 4.470 -0.000 0.000 0.324 201 S C -1.520 173.110 174.600 0.050 0.000 1.069 201 S CA -1.902 56.333 58.200 0.059 0.000 1.121 201 S CB 1.064 64.298 63.200 0.057 0.000 0.971 201 S HN 0.526 nan 8.310 nan 0.000 0.463 202 P HA -0.072 nan 4.420 nan 0.000 0.217 202 P C 0.206 177.529 177.300 0.037 0.000 1.150 202 P CA 0.855 63.978 63.100 0.039 0.000 0.832 202 P CB -0.061 31.661 31.700 0.037 0.000 0.787 203 D N 0.082 120.511 120.400 0.049 0.000 2.111 203 D HA -0.025 4.614 4.640 -0.000 0.000 0.247 203 D C 0.613 176.940 176.300 0.045 0.000 1.266 203 D CA 0.521 54.550 54.000 0.048 0.000 0.959 203 D CB -0.203 40.645 40.800 0.080 0.000 1.258 203 D HN -0.060 nan 8.370 nan 0.000 0.534 204 S N -0.937 114.791 115.700 0.048 0.000 2.272 204 S HA 0.070 4.539 4.470 -0.000 0.000 0.207 204 S C -0.820 173.837 174.600 0.094 0.000 1.336 204 S CA -0.341 57.888 58.200 0.049 0.000 1.259 204 S CB -0.566 62.646 63.200 0.020 0.000 1.130 204 S HN 0.343 nan 8.310 nan 0.000 0.444 205 H N 2.672 121.713 119.070 -0.048 0.000 2.429 205 H HA 0.298 4.854 4.556 -0.000 0.000 0.231 205 H C -2.968 172.338 175.328 -0.037 0.000 1.416 205 H CA -1.622 54.365 56.048 -0.102 0.000 1.443 205 H CB 1.148 30.760 29.762 -0.250 0.000 1.591 205 H HN 0.358 nan 8.280 nan 0.000 0.507 206 P HA 0.364 nan 4.420 nan 0.000 0.278 206 P C -0.923 176.393 177.300 0.026 0.000 1.238 206 P CA -0.211 62.893 63.100 0.006 0.000 0.794 206 P CB 2.198 33.905 31.700 0.012 0.000 0.955 207 A N 1.643 124.492 122.820 0.049 0.000 2.605 207 A HA 0.433 4.753 4.320 -0.000 0.000 0.294 207 A C -0.186 177.416 177.584 0.030 0.000 1.062 207 A CA -0.444 51.618 52.037 0.042 0.000 0.682 207 A CB 0.905 19.823 19.000 -0.136 0.000 1.278 207 A HN 0.470 nan 8.150 nan 0.000 0.410 208 D N -0.149 120.269 120.400 0.030 0.000 2.473 208 D HA 0.411 5.051 4.640 -0.000 0.000 0.230 208 D C 0.761 177.110 176.300 0.082 0.000 1.097 208 D CA 1.527 55.566 54.000 0.065 0.000 0.861 208 D CB 1.440 42.261 40.800 0.034 0.000 1.114 208 D HN 1.338 nan 8.370 nan 0.000 0.500 209 G N 0.586 109.419 108.800 0.054 0.000 2.359 209 G HA2 0.143 4.103 3.960 -0.000 0.000 0.303 209 G HA3 0.143 4.103 3.960 -0.000 0.000 0.303 209 G C -1.734 173.160 174.900 -0.011 0.000 1.293 209 G CA -0.878 44.252 45.100 0.050 0.000 0.964 209 G HN 0.025 nan 8.290 nan 0.000 0.531 210 I N 0.284 120.825 120.570 -0.048 0.000 2.686 210 I HA 0.696 4.866 4.170 -0.000 0.000 0.295 210 I C 0.182 176.253 176.117 -0.076 0.000 1.114 210 I CA -0.978 60.263 61.300 -0.099 0.000 1.038 210 I CB 2.170 40.098 38.000 -0.120 0.000 1.238 210 I HN 1.107 nan 8.210 nan 0.000 0.420 211 A N 4.866 127.625 122.820 -0.102 0.000 2.414 211 A HA 0.726 5.046 4.320 -0.000 0.000 0.306 211 A C -1.395 176.161 177.584 -0.046 0.000 1.054 211 A CA -0.427 51.607 52.037 -0.004 0.000 0.724 211 A CB 1.455 20.464 19.000 0.015 0.000 1.267 211 A HN 0.587 nan 8.150 nan 0.000 0.418 212 F N 3.068 122.998 119.950 -0.034 0.000 2.394 212 F HA 0.731 5.257 4.527 -0.000 0.000 0.340 212 F C -0.691 175.192 175.800 0.139 0.000 1.105 212 F CA -0.930 57.043 58.000 -0.044 0.000 1.124 212 F CB 0.660 39.770 39.000 0.183 0.000 1.145 212 F HN 0.599 nan 8.300 nan 0.000 0.505 213 F N 4.859 124.211 119.950 -0.997 0.000 2.643 213 F HA 0.825 5.352 4.527 -0.000 0.000 0.314 213 F C -2.050 173.288 175.800 -0.771 0.000 1.096 213 F CA -1.628 55.978 58.000 -0.656 0.000 0.953 213 F CB 1.263 40.024 39.000 -0.398 0.000 1.345 213 F HN 0.292 nan 8.300 nan 0.000 0.468 214 I N 2.292 122.702 120.570 -0.267 0.000 2.569 214 I HA 0.588 4.758 4.170 -0.000 0.000 0.290 214 I C -0.878 175.263 176.117 0.040 0.000 1.088 214 I CA -0.572 60.565 61.300 -0.273 0.000 1.047 214 I CB 2.364 40.235 38.000 -0.215 0.000 1.237 214 I HN 0.901 nan 8.210 nan 0.000 0.421 215 S N 3.718 119.458 115.700 0.066 0.000 2.661 215 S HA 0.537 5.007 4.470 -0.000 0.000 0.285 215 S C -0.771 173.877 174.600 0.080 0.000 1.138 215 S CA -1.124 57.154 58.200 0.129 0.000 0.855 215 S CB 1.532 64.875 63.200 0.238 0.000 1.136 215 S HN 0.651 nan 8.310 nan 0.000 0.484 216 N N 0.399 119.145 118.700 0.076 0.000 2.329 216 N HA 0.010 4.750 4.740 -0.000 0.000 0.237 216 N C 0.989 176.528 175.510 0.048 0.000 1.258 216 N CA -0.264 52.827 53.050 0.067 0.000 0.866 216 N CB 0.240 38.758 38.487 0.052 0.000 1.102 216 N HN 0.701 nan 8.380 nan 0.000 0.440 217 I N -0.182 120.412 120.570 0.040 0.000 2.264 217 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 217 I C 1.109 177.209 176.117 -0.027 0.000 1.111 217 I CA 1.542 62.847 61.300 0.009 0.000 1.382 217 I CB -0.354 37.647 38.000 0.001 0.000 1.060 217 I HN 0.616 nan 8.210 nan 0.000 0.418 218 D N -0.088 120.296 120.400 -0.027 0.000 2.370 218 D HA -0.005 4.635 4.640 -0.000 0.000 0.230 218 D C 0.643 176.921 176.300 -0.037 0.000 1.143 218 D CA -0.056 53.917 54.000 -0.045 0.000 0.834 218 D CB -0.246 40.526 40.800 -0.046 0.000 0.944 218 D HN -0.049 nan 8.370 nan 0.000 0.504 219 S N -0.063 115.627 115.700 -0.018 0.000 2.544 219 S HA 0.209 4.678 4.470 -0.000 0.000 0.290 219 S C 0.018 174.588 174.600 -0.051 0.000 1.276 219 S CA -0.142 58.043 58.200 -0.025 0.000 1.075 219 S CB 0.139 63.356 63.200 0.028 0.000 0.849 219 S HN 0.245 nan 8.310 nan 0.000 0.494 220 S N 3.820 119.470 115.700 -0.084 0.000 2.689 220 S HA 0.521 4.991 4.470 -0.000 0.000 0.306 220 S C -0.165 174.345 174.600 -0.150 0.000 1.104 220 S CA -0.797 57.343 58.200 -0.100 0.000 0.973 220 S CB 0.879 64.030 63.200 -0.082 0.000 1.121 220 S HN 0.745 nan 8.310 nan 0.000 0.523 221 I N 3.238 123.716 120.570 -0.152 0.000 2.662 221 I HA 0.083 4.253 4.170 -0.000 0.000 0.285 221 I C -2.131 173.895 176.117 -0.151 0.000 1.161 221 I CA -1.293 59.896 61.300 -0.184 0.000 1.415 221 I CB 0.076 37.985 38.000 -0.152 0.000 1.385 221 I HN 0.308 nan 8.210 nan 0.000 0.552 222 P HA 0.044 nan 4.420 nan 0.000 0.269 222 P C -0.583 176.667 177.300 -0.085 0.000 1.209 222 P CA -0.221 62.812 63.100 -0.111 0.000 0.776 222 P CB 0.398 32.033 31.700 -0.107 0.000 0.876 223 S N 1.741 117.404 115.700 -0.061 0.000 2.563 223 S HA 0.276 4.746 4.470 -0.000 0.000 0.294 223 S C 1.589 176.162 174.600 -0.044 0.000 1.279 223 S CA 0.847 59.017 58.200 -0.050 0.000 1.069 223 S CB -0.644 62.533 63.200 -0.038 0.000 0.828 223 S HN 0.955 nan 8.310 nan 0.000 0.497 224 G N 2.164 110.936 108.800 -0.046 0.000 2.155 224 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 224 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 224 G C 0.548 175.423 174.900 -0.041 0.000 0.983 224 G CA 0.396 45.472 45.100 -0.041 0.000 0.676 224 G HN 1.241 nan 8.290 nan 0.000 0.528 225 S N 0.300 115.967 115.700 -0.055 0.000 2.768 225 S HA 0.419 4.889 4.470 -0.000 0.000 0.246 225 S C 1.200 175.761 174.600 -0.066 0.000 1.006 225 S CA 0.787 58.953 58.200 -0.056 0.000 1.075 225 S CB -0.290 62.858 63.200 -0.086 0.000 0.786 225 S HN 1.356 nan 8.310 nan 0.000 0.468 226 T N -1.329 113.188 114.554 -0.061 0.000 2.619 226 T HA 0.551 4.900 4.350 -0.000 0.000 0.330 226 T C 1.387 176.058 174.700 -0.048 0.000 1.037 226 T CA -0.002 62.062 62.100 -0.061 0.000 1.005 226 T CB -0.562 68.268 68.868 -0.063 0.000 1.084 226 T HN 1.282 nan 8.240 nan 0.000 0.521 227 G N 1.647 110.415 108.800 -0.054 0.000 2.596 227 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.295 227 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.295 227 G C 0.719 175.617 174.900 -0.004 0.000 1.240 227 G CA 0.822 45.894 45.100 -0.048 0.000 0.985 227 G HN 1.205 nan 8.290 nan 0.000 0.555 228 R N 0.361 120.877 120.500 0.028 0.000 2.280 228 R HA 0.341 4.680 4.340 -0.000 0.000 0.207 228 R C 2.271 178.623 176.300 0.087 0.000 1.043 228 R CA 1.516 57.665 56.100 0.081 0.000 1.006 228 R CB -0.275 30.085 30.300 0.100 0.000 0.885 228 R HN 0.432 nan 8.270 nan 0.000 0.467 229 L N 0.655 121.918 121.223 0.067 0.000 2.607 229 L HA 0.256 4.596 4.340 -0.000 0.000 0.228 229 L C 0.453 177.367 176.870 0.073 0.000 1.123 229 L CA -0.031 54.879 54.840 0.118 0.000 0.890 229 L CB -0.055 42.054 42.059 0.083 0.000 1.103 229 L HN 0.201 nan 8.230 nan 0.000 0.468 230 L N 0.534 121.761 121.223 0.008 0.000 4.232 230 L HA -0.280 4.060 4.340 -0.000 0.000 0.415 230 L C 1.142 177.918 176.870 -0.157 0.000 1.168 230 L CA 0.305 55.117 54.840 -0.046 0.000 0.966 230 L CB -2.215 39.846 42.059 0.004 0.000 2.052 230 L HN 0.542 nan 8.230 nan 0.000 0.887 231 G N -0.954 107.741 108.800 -0.174 0.000 2.166 231 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 231 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 231 G C 0.619 175.257 174.900 -0.437 0.000 0.986 231 G CA 0.676 45.617 45.100 -0.265 0.000 0.683 231 G HN 0.452 nan 8.290 nan 0.000 0.527 232 L N -2.399 118.530 121.223 -0.490 0.000 2.577 232 L HA 0.497 4.837 4.340 -0.000 0.000 0.225 232 L C 0.466 176.721 176.870 -1.026 0.000 1.053 232 L CA 0.104 54.383 54.840 -0.935 0.000 0.866 232 L CB 0.281 41.587 42.059 -1.255 0.000 1.132 232 L HN 0.109 nan 8.230 nan 0.000 0.486 233 F N -0.041 119.823 119.950 -0.143 0.000 2.551 233 F HA 0.408 4.935 4.527 -0.000 0.000 0.316 233 F C -1.731 174.021 175.800 -0.080 0.000 1.089 233 F CA -2.205 55.738 58.000 -0.096 0.000 0.915 233 F CB 0.878 39.836 39.000 -0.069 0.000 1.186 233 F HN -0.299 nan 8.300 nan 0.000 0.456 234 P HA 0.009 nan 4.420 nan 0.000 0.229 234 P C -0.729 176.601 177.300 0.050 0.000 1.160 234 P CA 1.090 64.216 63.100 0.043 0.000 0.777 234 P CB 0.233 31.950 31.700 0.029 0.000 0.814 235 D N -2.323 118.125 120.400 0.080 0.000 2.779 235 D HA 0.375 5.014 4.640 -0.000 0.000 0.331 235 D C -0.644 175.669 176.300 0.021 0.000 1.331 235 D CA -0.880 53.143 54.000 0.038 0.000 0.866 235 D CB -0.177 40.632 40.800 0.016 0.000 1.409 235 D HN -0.186 nan 8.370 nan 0.000 0.486 236 A N -0.158 122.653 122.820 -0.015 0.000 2.507 236 A HA 0.260 4.580 4.320 -0.000 0.000 0.270 236 A C 0.127 177.659 177.584 -0.086 0.000 1.318 236 A CA -0.438 51.566 52.037 -0.055 0.000 0.924 236 A CB -0.994 17.988 19.000 -0.029 0.000 1.061 236 A HN 0.383 nan 8.150 nan 0.000 0.516 237 N N 0.000 118.651 118.700 -0.082 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 53.002 53.050 -0.079 0.000 0.885 237 N CB 0.000 38.458 38.487 -0.049 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667