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 1val_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 0.000 177.596 177.584 0.021 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 D N -1.147 119.266 120.400 0.023 0.000 2.812 2 D HA 0.540 5.179 4.640 -0.001 0.000 0.318 2 D C -0.720 175.609 176.300 0.049 0.000 1.234 2 D CA -0.038 53.981 54.000 0.031 0.000 0.989 2 D CB 0.265 41.075 40.800 0.018 0.000 1.442 2 D HN 0.168 nan 8.370 nan 0.000 0.537 3 T N 0.330 114.921 114.554 0.061 0.000 2.832 3 T HA 0.544 4.894 4.350 -0.001 0.000 0.296 3 T C -0.127 174.617 174.700 0.074 0.000 0.968 3 T CA -0.169 61.980 62.100 0.082 0.000 1.107 3 T CB 0.008 68.935 68.868 0.098 0.000 0.916 3 T HN 0.213 nan 8.240 nan 0.000 0.517 4 I N 2.841 123.468 120.570 0.094 0.000 2.656 4 I HA 0.451 4.620 4.170 -0.001 0.000 0.292 4 I C -1.087 175.120 176.117 0.151 0.000 1.144 4 I CA -0.980 60.366 61.300 0.077 0.000 1.038 4 I CB 2.390 40.322 38.000 -0.113 0.000 1.244 4 I HN 0.309 nan 8.210 nan 0.000 0.420 5 V N 4.977 124.972 119.914 0.136 0.000 2.577 5 V HA 0.890 5.010 4.120 -0.001 0.000 0.303 5 V C -0.394 175.804 176.094 0.173 0.000 1.042 5 V CA -0.343 62.055 62.300 0.162 0.000 0.872 5 V CB 1.697 33.601 31.823 0.134 0.000 0.998 5 V HN 0.861 nan 8.190 nan 0.000 0.423 6 A N 3.890 126.843 122.820 0.222 0.000 2.606 6 A HA 0.896 5.215 4.320 -0.001 0.000 0.293 6 A C -1.639 176.099 177.584 0.256 0.000 1.082 6 A CA -0.569 51.614 52.037 0.244 0.000 0.685 6 A CB 2.112 21.240 19.000 0.213 0.000 1.284 6 A HN 0.632 nan 8.150 nan 0.000 0.408 7 V N 2.035 122.129 119.914 0.300 0.000 2.384 7 V HA 0.460 4.579 4.120 -0.001 0.000 0.287 7 V C -0.190 176.013 176.094 0.182 0.000 1.020 7 V CA -0.266 62.175 62.300 0.235 0.000 0.850 7 V CB 1.211 33.193 31.823 0.264 0.000 0.987 7 V HN 0.973 nan 8.190 nan 0.000 0.436 8 E N 5.269 125.535 120.200 0.109 0.000 2.191 8 E HA 0.638 4.988 4.350 -0.001 0.000 0.274 8 E C -1.347 175.225 176.600 -0.047 0.000 0.948 8 E CA -0.968 55.464 56.400 0.053 0.000 0.802 8 E CB 1.933 31.675 29.700 0.070 0.000 1.137 8 E HN 0.363 nan 8.360 nan 0.000 0.397 9 L N 3.113 124.279 121.223 -0.094 0.000 2.589 9 L HA 0.208 4.547 4.340 -0.001 0.000 0.244 9 L C -0.403 176.492 176.870 0.042 0.000 1.159 9 L CA -0.259 54.450 54.840 -0.217 0.000 1.074 9 L CB 0.334 42.124 42.059 -0.448 0.000 1.391 9 L HN 0.634 nan 8.230 nan 0.000 0.423 10 D N 0.539 120.920 120.400 -0.031 0.000 2.358 10 D HA 0.041 4.681 4.640 -0.001 0.000 0.258 10 D C 1.196 177.557 176.300 0.102 0.000 1.223 10 D CA 0.240 54.190 54.000 -0.083 0.000 0.886 10 D CB 1.249 41.725 40.800 -0.540 0.000 1.120 10 D HN 0.536 nan 8.370 nan 0.000 0.482 11 T N 1.184 115.861 114.554 0.204 0.000 3.044 11 T HA 0.033 4.382 4.350 -0.001 0.000 0.250 11 T C 0.481 175.376 174.700 0.326 0.000 1.081 11 T CA -0.024 62.219 62.100 0.239 0.000 1.040 11 T CB 0.000 68.998 68.868 0.216 0.000 0.962 11 T HN 0.357 nan 8.240 nan 0.000 0.506 12 Y N 3.278 123.635 120.300 0.096 0.000 2.326 12 Y HA 0.445 4.995 4.550 -0.001 0.000 0.329 12 Y C -2.880 173.039 175.900 0.032 0.000 0.973 12 Y CA -2.957 55.120 58.100 -0.039 0.000 1.162 12 Y CB 2.127 40.483 38.460 -0.173 0.000 1.147 12 Y HN -0.095 nan 8.280 nan 0.000 0.456 13 P HA 0.092 nan 4.420 nan 0.000 0.269 13 P C -1.364 175.831 177.300 -0.175 0.000 1.263 13 P CA 0.164 63.166 63.100 -0.164 0.000 0.813 13 P CB 0.264 31.847 31.700 -0.194 0.000 0.868 14 N N 1.876 120.602 118.700 0.042 0.000 2.949 14 N HA 0.066 4.805 4.740 -0.001 0.000 0.243 14 N C 1.678 177.198 175.510 0.015 0.000 1.113 14 N CA -0.308 52.794 53.050 0.087 0.000 0.980 14 N CB 0.469 39.038 38.487 0.137 0.000 1.256 14 N HN 0.371 nan 8.380 nan 0.000 0.508 15 T N -1.455 113.087 114.554 -0.020 0.000 2.699 15 T HA -0.244 4.105 4.350 -0.001 0.000 0.268 15 T C 1.265 175.951 174.700 -0.024 0.000 1.036 15 T CA 1.329 63.405 62.100 -0.039 0.000 1.147 15 T CB -0.161 68.685 68.868 -0.036 0.000 0.862 15 T HN 0.168 nan 8.240 nan 0.000 0.446 16 D N 1.799 122.197 120.400 -0.003 0.000 2.228 16 D HA -0.064 4.575 4.640 -0.001 0.000 0.203 16 D C 1.918 178.211 176.300 -0.013 0.000 0.988 16 D CA 1.439 55.437 54.000 -0.004 0.000 0.864 16 D CB -0.358 40.446 40.800 0.007 0.000 0.928 16 D HN 0.824 nan 8.370 nan 0.000 0.469 17 I N -5.307 115.256 120.570 -0.012 0.000 3.860 17 I HA 0.385 4.555 4.170 -0.001 0.000 0.319 17 I C 1.320 177.412 176.117 -0.040 0.000 1.279 17 I CA 0.504 61.789 61.300 -0.025 0.000 1.220 17 I CB 0.646 38.635 38.000 -0.018 0.000 1.027 17 I HN 0.010 nan 8.210 nan 0.000 0.428 18 G N 0.806 109.578 108.800 -0.047 0.000 2.273 18 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.162 18 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.162 18 G C -0.557 174.270 174.900 -0.122 0.000 1.006 18 G CA -0.345 44.711 45.100 -0.073 0.000 0.704 18 G HN 0.336 nan 8.290 nan 0.000 0.487 19 D N 3.045 123.381 120.400 -0.107 0.000 2.417 19 D HA 0.400 5.040 4.640 -0.001 0.000 0.250 19 D C -1.477 174.617 176.300 -0.343 0.000 1.166 19 D CA -0.740 53.131 54.000 -0.214 0.000 0.881 19 D CB 1.593 42.393 40.800 -0.000 0.000 1.164 19 D HN 0.223 nan 8.370 nan 0.000 0.467 20 P HA 0.007 nan 4.420 nan 0.000 0.272 20 P C 0.131 177.072 177.300 -0.597 0.000 1.240 20 P CA -0.368 62.331 63.100 -0.669 0.000 0.791 20 P CB 0.493 31.491 31.700 -1.171 0.000 0.978 21 S N -0.187 115.324 115.700 -0.314 0.000 3.054 21 S HA 0.052 4.521 4.470 -0.001 0.000 0.243 21 S C 0.061 174.735 174.600 0.124 0.000 1.013 21 S CA -0.024 58.149 58.200 -0.046 0.000 1.119 21 S CB -1.749 61.503 63.200 0.088 0.000 0.838 21 S HN 0.503 nan 8.310 nan 0.000 0.505 22 Y N -4.501 115.819 120.300 0.034 0.000 2.624 22 Y HA 0.713 5.263 4.550 0.001 0.000 0.334 22 Y C -3.590 172.457 175.900 0.246 0.000 1.155 22 Y CA -3.435 54.716 58.100 0.085 0.000 1.046 22 Y CB -0.108 38.387 38.460 0.058 0.000 1.316 22 Y HN -0.182 nan 8.280 nan 0.000 0.457 23 P HA 0.172 nan 4.420 nan 0.000 0.268 23 P C -0.780 176.834 177.300 0.523 0.000 1.204 23 P CA 0.730 64.020 63.100 0.317 0.000 0.768 23 P CB 0.280 32.013 31.700 0.055 0.000 0.842 24 H N 2.024 121.335 119.070 0.403 0.000 2.943 24 H HA 0.536 5.092 4.556 -0.001 0.000 0.323 24 H C -0.953 174.581 175.328 0.342 0.000 1.296 24 H CA -0.884 55.409 56.048 0.407 0.000 1.155 24 H CB 0.681 30.558 29.762 0.192 0.000 1.882 24 H HN 0.050 nan 8.280 nan 0.000 0.553 25 I N 0.058 120.803 120.570 0.290 0.000 2.648 25 I HA 0.690 4.859 4.170 -0.001 0.000 0.304 25 I C 0.670 176.884 176.117 0.161 0.000 1.009 25 I CA -0.284 61.063 61.300 0.079 0.000 1.114 25 I CB 1.336 39.346 38.000 0.017 0.000 1.293 25 I HN 0.921 nan 8.210 nan 0.000 0.449 26 G N 3.768 112.629 108.800 0.102 0.000 2.667 26 G HA2 0.587 4.546 3.960 -0.001 0.000 0.294 26 G HA3 0.587 4.546 3.960 -0.001 0.000 0.294 26 G C -1.938 173.015 174.900 0.088 0.000 1.467 26 G CA -0.424 44.747 45.100 0.118 0.000 0.852 26 G HN 0.229 nan 8.290 nan 0.000 0.521 27 I N 1.570 122.170 120.570 0.050 0.000 2.331 27 I HA 0.386 4.555 4.170 -0.001 0.000 0.292 27 I C -0.874 175.233 176.117 -0.017 0.000 0.998 27 I CA -0.708 60.615 61.300 0.038 0.000 1.267 27 I CB 1.794 39.793 38.000 -0.001 0.000 1.386 27 I HN 0.215 nan 8.210 nan 0.000 0.476 28 D N 7.597 128.034 120.400 0.062 0.000 2.391 28 D HA 0.518 5.157 4.640 -0.001 0.000 0.245 28 D C -0.417 175.943 176.300 0.100 0.000 1.069 28 D CA -0.021 54.017 54.000 0.062 0.000 0.831 28 D CB 2.053 42.982 40.800 0.215 0.000 1.204 28 D HN 0.233 nan 8.370 nan 0.000 0.503 29 I N 2.179 122.763 120.570 0.024 0.000 2.448 29 I HA 0.125 4.294 4.170 -0.001 0.000 0.281 29 I C 0.578 176.740 176.117 0.076 0.000 1.027 29 I CA -0.513 60.830 61.300 0.072 0.000 1.111 29 I CB 1.024 39.048 38.000 0.040 0.000 1.236 29 I HN 0.266 nan 8.210 nan 0.000 0.452 30 K N 1.770 122.273 120.400 0.172 0.000 3.274 30 K HA -0.212 4.107 4.320 -0.001 0.000 0.305 30 K C 0.007 176.662 176.600 0.093 0.000 1.225 30 K CA 1.087 57.479 56.287 0.176 0.000 0.904 30 K CB -0.762 31.799 32.500 0.101 0.000 1.227 30 K HN 0.645 nan 8.250 nan 0.000 0.453 31 S N -1.223 114.408 115.700 -0.115 0.000 2.578 31 S HA 0.278 4.747 4.470 -0.001 0.000 0.272 31 S C -0.317 173.594 174.600 -1.148 0.000 1.145 31 S CA -0.346 57.514 58.200 -0.567 0.000 0.835 31 S CB 2.180 65.215 63.200 -0.275 0.000 1.104 31 S HN 0.063 nan 8.310 nan 0.000 0.458 32 V N 3.203 122.332 119.914 -1.308 0.000 3.620 32 V HA 0.390 4.510 4.120 -0.001 0.000 0.286 32 V C 0.393 176.269 176.094 -0.364 0.000 1.288 32 V CA 0.502 62.242 62.300 -0.934 0.000 1.178 32 V CB -0.831 30.627 31.823 -0.608 0.000 0.986 32 V HN 0.624 nan 8.190 nan 0.000 0.431 33 R N 1.100 121.418 120.500 -0.304 0.000 2.522 33 R HA 0.366 4.705 4.340 -0.001 0.000 0.290 33 R C 0.426 176.640 176.300 -0.142 0.000 1.216 33 R CA -0.109 55.893 56.100 -0.165 0.000 1.250 33 R CB 0.879 31.098 30.300 -0.135 0.000 1.143 33 R HN 0.324 nan 8.270 nan 0.000 0.553 34 S N 2.417 118.057 115.700 -0.100 0.000 2.599 34 S HA -0.068 4.402 4.470 -0.001 0.000 0.303 34 S C 1.247 175.774 174.600 -0.122 0.000 1.267 34 S CA 0.149 58.297 58.200 -0.087 0.000 1.055 34 S CB 0.558 63.754 63.200 -0.006 0.000 0.790 34 S HN 0.448 nan 8.310 nan 0.000 0.500 35 K N 1.368 121.634 120.400 -0.224 0.000 2.243 35 K HA 0.132 4.452 4.320 -0.001 0.000 0.201 35 K C 0.138 176.628 176.600 -0.183 0.000 1.051 35 K CA 0.924 57.012 56.287 -0.333 0.000 0.970 35 K CB 0.103 32.040 32.500 -0.938 0.000 0.755 35 K HN 0.371 nan 8.250 nan 0.000 0.465 36 K N 0.514 120.845 120.400 -0.114 0.000 2.527 36 K HA 0.363 4.683 4.320 -0.001 0.000 0.260 36 K C -0.716 175.920 176.600 0.060 0.000 0.937 36 K CA -0.309 55.999 56.287 0.034 0.000 0.826 36 K CB 2.404 34.981 32.500 0.128 0.000 1.359 36 K HN -0.184 nan 8.250 nan 0.000 0.434 37 T N 0.054 114.661 114.554 0.090 0.000 2.883 37 T HA 0.856 5.206 4.350 -0.001 0.000 0.296 37 T C -1.430 173.371 174.700 0.168 0.000 1.117 37 T CA -0.814 61.362 62.100 0.128 0.000 1.006 37 T CB 2.093 70.991 68.868 0.050 0.000 1.191 37 T HN 0.593 nan 8.240 nan 0.000 0.508 38 A N 1.734 124.698 122.820 0.240 0.000 2.500 38 A HA 0.606 4.925 4.320 -0.001 0.000 0.291 38 A C -0.527 177.284 177.584 0.379 0.000 1.048 38 A CA -0.848 51.344 52.037 0.258 0.000 0.791 38 A CB 1.048 20.161 19.000 0.187 0.000 1.309 38 A HN 0.769 nan 8.150 nan 0.000 0.397 39 K N 1.089 121.733 120.400 0.408 0.000 2.518 39 K HA 0.132 4.451 4.320 -0.001 0.000 0.276 39 K C -0.870 175.997 176.600 0.445 0.000 0.974 39 K CA 0.508 57.064 56.287 0.449 0.000 0.986 39 K CB 0.392 32.930 32.500 0.064 0.000 0.901 39 K HN 0.777 nan 8.250 nan 0.000 0.497 40 W N 5.547 126.992 121.300 0.241 0.000 2.802 40 W HA 0.241 4.900 4.660 -0.002 0.000 0.331 40 W C -1.231 175.397 176.519 0.182 0.000 1.021 40 W CA -1.242 56.223 57.345 0.199 0.000 1.259 40 W CB 0.234 29.816 29.460 0.202 0.000 1.323 40 W HN 0.589 nan 8.180 nan 0.000 0.432 41 N N 6.139 124.887 118.700 0.080 0.000 2.670 41 N HA -0.028 4.712 4.740 -0.001 0.000 0.296 41 N C 0.521 175.803 175.510 -0.381 0.000 1.216 41 N CA 0.183 53.163 53.050 -0.117 0.000 1.123 41 N CB 0.030 38.516 38.487 -0.003 0.000 1.459 41 N HN 0.460 nan 8.380 nan 0.000 0.509 42 M N 1.735 120.854 119.600 -0.802 0.000 2.290 42 M HA -0.072 4.408 4.480 -0.001 0.000 0.356 42 M C -0.584 175.410 176.300 -0.510 0.000 1.448 42 M CA 0.617 55.328 55.300 -0.983 0.000 0.993 42 M CB 0.011 32.030 32.600 -0.968 0.000 1.934 42 M HN 0.395 nan 8.290 nan 0.000 0.461 43 Q N 4.240 123.729 119.800 -0.517 0.000 2.431 43 Q HA 0.322 4.661 4.340 -0.001 0.000 0.249 43 Q C -0.843 175.013 176.000 -0.241 0.000 1.025 43 Q CA -0.137 55.331 55.803 -0.558 0.000 0.835 43 Q CB 0.679 28.723 28.738 -1.158 0.000 1.207 43 Q HN 0.694 nan 8.270 nan 0.000 0.490 44 N N 1.412 120.019 118.700 -0.155 0.000 2.475 44 N HA 0.363 5.102 4.740 -0.001 0.000 0.267 44 N C 0.883 176.381 175.510 -0.020 0.000 1.169 44 N CA 1.380 54.402 53.050 -0.046 0.000 0.947 44 N CB 0.511 38.965 38.487 -0.056 0.000 1.061 44 N HN 0.676 nan 8.380 nan 0.000 0.466 45 G N 2.274 111.103 108.800 0.048 0.000 2.258 45 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.233 45 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.233 45 G C -0.017 174.926 174.900 0.072 0.000 1.006 45 G CA -0.101 45.030 45.100 0.052 0.000 0.620 45 G HN 0.558 nan 8.290 nan 0.000 0.511 46 K N 0.552 120.991 120.400 0.065 0.000 2.126 46 K HA 0.587 4.906 4.320 -0.001 0.000 0.257 46 K C 0.353 177.093 176.600 0.233 0.000 1.007 46 K CA -0.429 55.921 56.287 0.105 0.000 0.928 46 K CB 1.765 34.255 32.500 -0.015 0.000 1.013 46 K HN 0.164 nan 8.250 nan 0.000 0.473 47 V N 1.860 121.878 119.914 0.173 0.000 2.368 47 V HA 0.307 4.426 4.120 -0.001 0.000 0.266 47 V C 0.753 176.785 176.094 -0.103 0.000 1.045 47 V CA -0.604 61.725 62.300 0.049 0.000 0.899 47 V CB 0.821 32.658 31.823 0.023 0.000 1.006 47 V HN 0.827 nan 8.190 nan 0.000 0.470 48 G N 3.315 111.729 108.800 -0.643 0.000 2.471 48 G HA2 0.702 4.662 3.960 -0.001 0.000 0.332 48 G HA3 0.702 4.662 3.960 -0.001 0.000 0.332 48 G C -0.589 173.414 174.900 -1.494 0.000 1.176 48 G CA -0.433 43.899 45.100 -1.279 0.000 0.949 48 G HN 0.558 nan 8.290 nan 0.000 0.488 49 T N -0.355 113.661 114.554 -0.896 0.000 2.893 49 T HA 0.722 5.071 4.350 -0.001 0.000 0.291 49 T C -0.336 174.074 174.700 -0.483 0.000 1.028 49 T CA -0.177 61.562 62.100 -0.602 0.000 0.995 49 T CB 1.855 70.484 68.868 -0.398 0.000 1.051 49 T HN 1.010 nan 8.240 nan 0.000 0.470 50 A N 2.215 124.646 122.820 -0.648 0.000 2.435 50 A HA 0.782 5.102 4.320 -0.001 0.000 0.304 50 A C -1.247 175.929 177.584 -0.680 0.000 1.064 50 A CA -0.781 50.891 52.037 -0.609 0.000 0.727 50 A CB 1.146 19.709 19.000 -0.729 0.000 1.284 50 A HN 0.911 nan 8.150 nan 0.000 0.415 51 H N 1.264 120.224 119.070 -0.182 0.000 2.689 51 H HA 0.527 5.082 4.556 -0.001 0.000 0.346 51 H C -1.530 173.758 175.328 -0.066 0.000 1.037 51 H CA -0.313 55.676 56.048 -0.100 0.000 1.234 51 H CB 1.681 31.398 29.762 -0.075 0.000 1.572 51 H HN 0.459 nan 8.280 nan 0.000 0.524 52 I N 4.768 125.374 120.570 0.061 0.000 2.465 52 I HA 0.321 4.491 4.170 -0.001 0.000 0.291 52 I C 0.145 176.314 176.117 0.087 0.000 1.014 52 I CA -0.432 60.912 61.300 0.074 0.000 1.093 52 I CB 1.654 39.673 38.000 0.032 0.000 1.267 52 I HN 0.405 nan 8.210 nan 0.000 0.431 53 I N 3.287 123.882 120.570 0.042 0.000 2.865 53 I HA 0.677 4.847 4.170 -0.001 0.000 0.302 53 I C -1.597 174.429 176.117 -0.151 0.000 1.140 53 I CA -1.086 60.169 61.300 -0.074 0.000 1.021 53 I CB 2.446 40.402 38.000 -0.072 0.000 1.233 53 I HN 0.567 nan 8.210 nan 0.000 0.427 54 Y N 3.538 123.524 120.300 -0.523 0.000 2.624 54 Y HA 0.574 5.123 4.550 -0.001 0.000 0.334 54 Y C -1.954 173.704 175.900 -0.403 0.000 1.155 54 Y CA -0.693 57.085 58.100 -0.537 0.000 1.046 54 Y CB 2.247 40.140 38.460 -0.945 0.000 1.316 54 Y HN 0.937 nan 8.280 nan 0.000 0.457 55 N N -0.374 117.619 118.700 -1.177 0.000 2.647 55 N HA 0.257 4.997 4.740 -0.001 0.000 0.259 55 N C -0.946 174.067 175.510 -0.828 0.000 1.098 55 N CA -0.301 52.324 53.050 -0.709 0.000 0.984 55 N CB 1.484 39.739 38.487 -0.386 0.000 1.683 55 N HN 0.434 nan 8.380 nan 0.000 0.501 56 S N -0.231 115.220 115.700 -0.415 0.000 2.603 56 S HA -0.031 4.439 4.470 -0.001 0.000 0.229 56 S C 1.204 175.690 174.600 -0.190 0.000 0.972 56 S CA 0.473 58.532 58.200 -0.234 0.000 0.935 56 S CB -0.393 62.782 63.200 -0.042 0.000 0.769 56 S HN 0.394 nan 8.310 nan 0.000 0.536 57 V N 3.685 123.474 119.914 -0.209 0.000 2.251 57 V HA -0.176 3.944 4.120 -0.001 0.000 0.233 57 V C 2.528 178.531 176.094 -0.152 0.000 1.041 57 V CA 2.141 64.351 62.300 -0.150 0.000 1.000 57 V CB -1.078 30.662 31.823 -0.137 0.000 0.643 57 V HN 0.655 nan 8.190 nan 0.000 0.460 58 D N -0.170 120.125 120.400 -0.175 0.000 2.178 58 D HA -0.167 4.473 4.640 -0.001 0.000 0.202 58 D C 1.247 177.448 176.300 -0.166 0.000 0.974 58 D CA 0.972 54.882 54.000 -0.149 0.000 0.841 58 D CB -0.267 40.449 40.800 -0.140 0.000 0.953 58 D HN 0.501 nan 8.370 nan 0.000 0.478 59 K N -0.086 120.157 120.400 -0.261 0.000 3.203 59 K HA -0.191 4.128 4.320 -0.001 0.000 0.270 59 K C -1.189 175.334 176.600 -0.129 0.000 1.132 59 K CA 0.328 56.463 56.287 -0.253 0.000 0.794 59 K CB -1.058 31.383 32.500 -0.099 0.000 1.270 59 K HN 0.629 nan 8.250 nan 0.000 0.491 60 R N 0.188 120.570 120.500 -0.196 0.000 2.575 60 R HA 0.546 4.886 4.340 -0.001 0.000 0.293 60 R C -0.996 175.380 176.300 0.127 0.000 0.983 60 R CA -1.283 54.821 56.100 0.007 0.000 0.887 60 R CB 1.309 31.589 30.300 -0.034 0.000 1.184 60 R HN 0.036 nan 8.270 nan 0.000 0.445 61 L N 2.601 124.018 121.223 0.323 0.000 2.276 61 L HA 0.493 4.833 4.340 -0.001 0.000 0.286 61 L C -0.720 176.276 176.870 0.209 0.000 1.061 61 L CA 0.450 55.493 54.840 0.339 0.000 0.807 61 L CB 1.480 43.748 42.059 0.349 0.000 1.177 61 L HN 0.957 nan 8.230 nan 0.000 0.429 62 S N 3.916 119.702 115.700 0.142 0.000 2.564 62 S HA 0.998 5.468 4.470 -0.001 0.000 0.274 62 S C -0.860 173.796 174.600 0.094 0.000 1.124 62 S CA -0.266 57.999 58.200 0.108 0.000 0.869 62 S CB 1.742 64.978 63.200 0.060 0.000 1.105 62 S HN 1.071 nan 8.310 nan 0.000 0.472 63 A N 1.164 124.033 122.820 0.081 0.000 2.469 63 A HA 0.909 5.229 4.320 -0.001 0.000 0.299 63 A C -1.302 176.301 177.584 0.030 0.000 1.098 63 A CA -0.876 51.195 52.037 0.057 0.000 0.737 63 A CB 1.834 20.867 19.000 0.055 0.000 1.312 63 A HN 1.286 nan 8.150 nan 0.000 0.414 64 V N 1.054 120.979 119.914 0.019 0.000 2.733 64 V HA 0.524 4.643 4.120 -0.001 0.000 0.306 64 V C -0.937 175.140 176.094 -0.028 0.000 1.084 64 V CA -0.445 61.865 62.300 0.016 0.000 0.905 64 V CB 1.875 33.726 31.823 0.047 0.000 1.010 64 V HN 0.782 nan 8.190 nan 0.000 0.424 65 V N 4.011 123.873 119.914 -0.086 0.000 2.604 65 V HA 0.878 4.998 4.120 -0.001 0.000 0.305 65 V C -0.053 175.995 176.094 -0.077 0.000 1.043 65 V CA -0.257 61.938 62.300 -0.174 0.000 0.888 65 V CB 2.110 33.679 31.823 -0.424 0.000 0.995 65 V HN 1.051 nan 8.190 nan 0.000 0.429 66 S N 3.531 119.143 115.700 -0.147 0.000 2.685 66 S HA 0.869 5.339 4.470 -0.001 0.000 0.282 66 S C -1.705 172.723 174.600 -0.286 0.000 1.159 66 S CA -0.791 57.364 58.200 -0.075 0.000 0.833 66 S CB 2.035 65.240 63.200 0.008 0.000 1.151 66 S HN 0.423 nan 8.310 nan 0.000 0.485 67 Y N 0.582 120.932 120.300 0.083 0.000 2.492 67 Y HA 0.578 5.127 4.550 -0.001 0.000 0.346 67 Y C -2.507 173.413 175.900 0.034 0.000 0.997 67 Y CA -1.986 56.143 58.100 0.049 0.000 1.025 67 Y CB 1.923 40.434 38.460 0.085 0.000 1.263 67 Y HN 0.544 nan 8.280 nan 0.000 0.454 68 P HA -0.020 nan 4.420 nan 0.000 0.264 68 P C -0.823 176.535 177.300 0.098 0.000 1.193 68 P CA 0.295 63.455 63.100 0.100 0.000 0.763 68 P CB 0.400 32.145 31.700 0.075 0.000 0.810 69 N N -0.122 118.622 118.700 0.073 0.000 2.696 69 N HA -0.067 4.672 4.740 -0.001 0.000 0.256 69 N C -0.196 175.355 175.510 0.069 0.000 1.031 69 N CA 1.490 54.574 53.050 0.058 0.000 0.730 69 N CB -1.616 36.896 38.487 0.041 0.000 0.894 69 N HN 0.782 nan 8.380 nan 0.000 0.544 70 A N -1.042 121.834 122.820 0.093 0.000 2.506 70 A HA 0.681 5.001 4.320 -0.001 0.000 0.305 70 A C -0.943 176.712 177.584 0.120 0.000 1.166 70 A CA -0.789 51.313 52.037 0.108 0.000 0.638 70 A CB 0.677 19.770 19.000 0.155 0.000 1.336 70 A HN 0.080 nan 8.150 nan 0.000 0.493 71 D N 0.035 120.516 120.400 0.136 0.000 2.325 71 D HA 0.609 5.248 4.640 -0.001 0.000 0.262 71 D C -0.187 176.210 176.300 0.162 0.000 1.263 71 D CA 0.845 54.924 54.000 0.131 0.000 1.020 71 D CB 0.375 41.249 40.800 0.124 0.000 1.117 71 D HN 0.452 nan 8.370 nan 0.000 0.545 72 S N -0.783 115.005 115.700 0.146 0.000 2.626 72 S HA 0.640 5.109 4.470 -0.001 0.000 0.275 72 S C -1.028 173.652 174.600 0.132 0.000 1.175 72 S CA -0.918 57.362 58.200 0.133 0.000 0.982 72 S CB 1.669 64.917 63.200 0.079 0.000 1.093 72 S HN 0.549 nan 8.310 nan 0.000 0.472 73 A N 2.402 125.311 122.820 0.149 0.000 2.316 73 A HA 0.843 5.162 4.320 -0.001 0.000 0.284 73 A C 0.069 177.692 177.584 0.066 0.000 1.115 73 A CA -0.292 51.826 52.037 0.135 0.000 0.812 73 A CB 0.468 19.572 19.000 0.174 0.000 1.064 73 A HN 0.636 nan 8.150 nan 0.000 0.489 74 T N 0.479 115.078 114.554 0.074 0.000 2.916 74 T HA 0.591 4.941 4.350 -0.001 0.000 0.305 74 T C -1.412 173.332 174.700 0.073 0.000 1.119 74 T CA -0.373 61.761 62.100 0.056 0.000 1.008 74 T CB 1.599 70.496 68.868 0.048 0.000 1.129 74 T HN 1.364 nan 8.240 nan 0.000 0.480 75 V N 2.003 121.960 119.914 0.073 0.000 2.852 75 V HA 0.712 4.832 4.120 -0.001 0.000 0.300 75 V C -1.387 174.773 176.094 0.110 0.000 1.205 75 V CA -0.249 62.109 62.300 0.097 0.000 0.940 75 V CB 2.171 34.059 31.823 0.107 0.000 1.047 75 V HN 0.973 nan 8.190 nan 0.000 0.429 76 S N 5.128 120.904 115.700 0.126 0.000 2.634 76 S HA 0.922 5.391 4.470 -0.001 0.000 0.296 76 S C -1.717 173.024 174.600 0.234 0.000 1.104 76 S CA -0.565 57.722 58.200 0.144 0.000 0.920 76 S CB 2.100 65.350 63.200 0.082 0.000 1.111 76 S HN 0.979 nan 8.310 nan 0.000 0.493 77 Y N 0.579 120.922 120.300 0.072 0.000 2.521 77 Y HA 0.260 4.809 4.550 -0.001 0.000 0.328 77 Y C -1.901 174.048 175.900 0.081 0.000 1.151 77 Y CA -0.810 57.333 58.100 0.073 0.000 1.054 77 Y CB 1.232 39.742 38.460 0.084 0.000 1.338 77 Y HN 0.588 nan 8.280 nan 0.000 0.453 78 D N 4.660 124.715 120.400 -0.575 0.000 2.325 78 D HA 0.385 5.024 4.640 -0.001 0.000 0.251 78 D C -1.022 175.139 176.300 -0.232 0.000 1.196 78 D CA 0.414 54.215 54.000 -0.331 0.000 0.866 78 D CB 1.828 42.426 40.800 -0.336 0.000 1.101 78 D HN 0.341 nan 8.370 nan 0.000 0.476 79 V N 2.338 122.300 119.914 0.079 0.000 2.697 79 V HA 0.125 4.244 4.120 -0.001 0.000 0.300 79 V C -1.660 174.552 176.094 0.196 0.000 1.115 79 V CA -0.857 61.551 62.300 0.179 0.000 0.912 79 V CB 2.324 34.335 31.823 0.314 0.000 1.024 79 V HN 0.308 nan 8.190 nan 0.000 0.431 80 D N 5.643 126.103 120.400 0.101 0.000 2.441 80 D HA 0.334 4.973 4.640 -0.001 0.000 0.221 80 D C 1.334 177.622 176.300 -0.021 0.000 1.156 80 D CA -0.211 53.828 54.000 0.065 0.000 0.896 80 D CB 0.896 41.688 40.800 -0.013 0.000 1.028 80 D HN 0.571 nan 8.370 nan 0.000 0.509 81 L N 2.136 123.332 121.223 -0.044 0.000 2.189 81 L HA -0.180 4.160 4.340 -0.001 0.000 0.214 81 L C 1.224 177.923 176.870 -0.285 0.000 1.097 81 L CA 0.833 55.599 54.840 -0.123 0.000 0.764 81 L CB -0.310 41.661 42.059 -0.146 0.000 0.900 81 L HN 0.365 nan 8.230 nan 0.000 0.436 82 D N 0.306 120.390 120.400 -0.526 0.000 2.221 82 D HA -0.152 4.487 4.640 -0.001 0.000 0.204 82 D C 1.540 177.531 176.300 -0.516 0.000 0.982 82 D CA 1.075 54.447 54.000 -1.046 0.000 0.857 82 D CB -0.268 39.994 40.800 -0.896 0.000 0.934 82 D HN 0.406 nan 8.370 nan 0.000 0.475 83 N N -0.543 118.016 118.700 -0.235 0.000 2.236 83 N HA 0.033 4.772 4.740 -0.001 0.000 0.196 83 N C 1.033 176.540 175.510 -0.005 0.000 1.114 83 N CA 0.115 53.113 53.050 -0.086 0.000 0.859 83 N CB 1.289 39.745 38.487 -0.052 0.000 0.982 83 N HN 0.114 nan 8.380 nan 0.000 0.493 84 V N -0.596 119.321 119.914 0.005 0.000 3.497 84 V HA 0.337 4.456 4.120 -0.001 0.000 0.272 84 V C 0.364 176.528 176.094 0.118 0.000 1.474 84 V CA 0.261 62.600 62.300 0.066 0.000 1.025 84 V CB 0.748 32.612 31.823 0.067 0.000 0.820 84 V HN 0.010 nan 8.190 nan 0.000 0.437 85 L N 1.747 123.074 121.223 0.173 0.000 2.371 85 L HA 0.561 4.901 4.340 -0.001 0.000 0.262 85 L C -2.642 174.500 176.870 0.453 0.000 1.006 85 L CA -1.849 53.155 54.840 0.273 0.000 0.818 85 L CB 3.044 45.263 42.059 0.268 0.000 1.354 85 L HN -0.043 nan 8.230 nan 0.000 0.415 86 P HA 0.025 nan 4.420 nan 0.000 0.271 86 P C 0.066 177.458 177.300 0.154 0.000 1.218 86 P CA -0.145 63.110 63.100 0.257 0.000 0.780 86 P CB 1.084 32.884 31.700 0.167 0.000 0.901 87 E N 1.550 121.645 120.200 -0.174 0.000 2.171 87 E HA -0.169 4.180 4.350 -0.001 0.000 0.197 87 E C -0.446 175.891 176.600 -0.438 0.000 0.997 87 E CA 1.122 56.992 56.400 -0.884 0.000 0.810 87 E CB 0.043 29.214 29.700 -0.882 0.000 0.738 87 E HN 0.460 nan 8.360 nan 0.000 0.467 88 W N 0.072 121.294 121.300 -0.129 0.000 2.587 88 W HA 0.400 5.060 4.660 -0.001 0.000 0.324 88 W C -0.371 176.138 176.519 -0.017 0.000 1.040 88 W CA -0.809 56.503 57.345 -0.055 0.000 1.222 88 W CB 1.622 31.014 29.460 -0.113 0.000 1.381 88 W HN -0.156 nan 8.180 nan 0.000 0.483 89 V N 0.092 120.156 119.914 0.249 0.000 3.080 89 V HA 0.689 4.808 4.120 -0.001 0.000 0.311 89 V C -0.971 175.181 176.094 0.096 0.000 1.389 89 V CA -1.655 60.724 62.300 0.132 0.000 1.049 89 V CB 2.214 34.078 31.823 0.070 0.000 1.078 89 V HN 0.526 nan 8.190 nan 0.000 0.468 90 R N -0.109 120.391 120.500 0.000 0.000 2.744 90 R HA 0.833 5.172 4.340 -0.001 0.000 0.279 90 R C -1.464 174.706 176.300 -0.216 0.000 0.977 90 R CA -0.436 55.635 56.100 -0.049 0.000 0.906 90 R CB 2.360 32.633 30.300 -0.046 0.000 1.197 90 R HN 1.126 nan 8.270 nan 0.000 0.463 91 V N -1.177 118.578 119.914 -0.265 0.000 2.680 91 V HA 1.019 5.139 4.120 -0.001 0.000 0.309 91 V C -0.181 175.647 176.094 -0.443 0.000 1.052 91 V CA -0.418 61.560 62.300 -0.535 0.000 0.908 91 V CB 1.754 33.225 31.823 -0.587 0.000 1.001 91 V HN 0.915 nan 8.190 nan 0.000 0.431 92 G N 2.494 110.676 108.800 -1.030 0.000 2.606 92 G HA2 0.641 4.601 3.960 -0.001 0.000 0.300 92 G HA3 0.641 4.601 3.960 -0.001 0.000 0.300 92 G C -1.914 172.460 174.900 -0.875 0.000 1.360 92 G CA -1.036 43.620 45.100 -0.740 0.000 0.783 92 G HN 0.888 nan 8.290 nan 0.000 0.484 93 L N 0.646 121.552 121.223 -0.529 0.000 2.346 93 L HA 0.766 5.105 4.340 -0.001 0.000 0.274 93 L C 0.235 177.076 176.870 -0.047 0.000 1.007 93 L CA -0.803 53.794 54.840 -0.404 0.000 0.818 93 L CB 2.029 43.615 42.059 -0.789 0.000 1.284 93 L HN 0.588 nan 8.230 nan 0.000 0.424 94 S N 1.538 117.211 115.700 -0.045 0.000 2.671 94 S HA 0.985 5.454 4.470 -0.001 0.000 0.299 94 S C -1.124 173.395 174.600 -0.136 0.000 1.116 94 S CA -0.018 58.104 58.200 -0.129 0.000 0.912 94 S CB 2.137 65.150 63.200 -0.311 0.000 1.130 94 S HN 0.845 nan 8.310 nan 0.000 0.501 95 A N 1.031 123.773 122.820 -0.130 0.000 2.566 95 A HA 0.871 5.190 4.320 -0.001 0.000 0.290 95 A C -0.805 176.730 177.584 -0.081 0.000 1.071 95 A CA -0.108 51.876 52.037 -0.089 0.000 0.658 95 A CB 0.769 19.724 19.000 -0.075 0.000 1.285 95 A HN 2.051 nan 8.150 nan 0.000 0.427 96 S N -1.175 114.494 115.700 -0.051 0.000 2.627 96 S HA 0.876 5.345 4.470 -0.001 0.000 0.268 96 S C -0.469 174.113 174.600 -0.030 0.000 1.130 96 S CA 0.237 58.407 58.200 -0.049 0.000 0.819 96 S CB 1.005 64.170 63.200 -0.059 0.000 1.100 96 S HN 2.471 nan 8.310 nan 0.000 0.465 97 T N -2.271 112.259 114.554 -0.040 0.000 2.696 97 T HA 0.972 5.321 4.350 -0.001 0.000 0.291 97 T C 0.466 175.122 174.700 -0.073 0.000 1.095 97 T CA -0.155 61.920 62.100 -0.042 0.000 1.026 97 T CB 1.011 69.863 68.868 -0.027 0.000 1.390 97 T HN 1.792 nan 8.240 nan 0.000 0.513 98 G N -0.457 108.281 108.800 -0.103 0.000 3.507 98 G HA2 0.380 4.340 3.960 -0.001 0.000 0.162 98 G HA3 0.380 4.340 3.960 -0.001 0.000 0.162 98 G C 0.342 175.130 174.900 -0.186 0.000 1.230 98 G CA 0.237 45.253 45.100 -0.140 0.000 1.412 98 G HN 0.829 nan 8.290 nan 0.000 0.723 99 L N -0.147 120.891 121.223 -0.309 0.000 2.095 99 L HA 0.469 4.809 4.340 -0.001 0.000 0.204 99 L C 0.425 177.027 176.870 -0.447 0.000 1.080 99 L CA 0.841 55.417 54.840 -0.440 0.000 0.759 99 L CB -0.394 41.251 42.059 -0.691 0.000 0.914 99 L HN 0.299 nan 8.230 nan 0.000 0.439 100 Y N 0.834 121.025 120.300 -0.181 0.000 2.453 100 Y HA 0.497 5.046 4.550 -0.000 0.000 0.326 100 Y C 0.378 176.223 175.900 -0.092 0.000 1.186 100 Y CA -1.224 56.798 58.100 -0.129 0.000 1.200 100 Y CB 0.744 39.098 38.460 -0.177 0.000 1.247 100 Y HN 0.042 nan 8.280 nan 0.000 0.482 101 K N 0.512 120.996 120.400 0.141 0.000 2.372 101 K HA 0.817 5.136 4.320 -0.001 0.000 0.251 101 K C -1.456 175.196 176.600 0.087 0.000 1.055 101 K CA -0.921 55.411 56.287 0.075 0.000 0.879 101 K CB 3.232 35.760 32.500 0.046 0.000 1.384 101 K HN 0.836 nan 8.250 nan 0.000 0.465 102 E N -0.677 119.564 120.200 0.068 0.000 2.398 102 E HA 0.133 4.482 4.350 -0.001 0.000 0.280 102 E C -1.603 175.036 176.600 0.066 0.000 1.122 102 E CA -0.994 55.453 56.400 0.077 0.000 0.873 102 E CB 0.931 30.689 29.700 0.098 0.000 1.294 102 E HN 0.646 nan 8.360 nan 0.000 0.435 103 T N -0.245 114.356 114.554 0.078 0.000 2.744 103 T HA 0.442 4.792 4.350 -0.001 0.000 0.291 103 T C -0.416 174.341 174.700 0.094 0.000 0.957 103 T CA -0.844 61.300 62.100 0.073 0.000 1.002 103 T CB 0.044 68.958 68.868 0.078 0.000 0.919 103 T HN 0.468 nan 8.240 nan 0.000 0.468 104 N N 2.216 120.955 118.700 0.065 0.000 3.301 104 N HA 0.242 4.982 4.740 -0.001 0.000 0.289 104 N C -0.735 174.813 175.510 0.064 0.000 1.343 104 N CA -0.533 52.556 53.050 0.065 0.000 1.136 104 N CB 0.646 39.141 38.487 0.013 0.000 1.402 104 N HN 0.553 nan 8.380 nan 0.000 0.516 105 T N 1.836 116.463 114.554 0.122 0.000 2.728 105 T HA 0.255 4.604 4.350 -0.001 0.000 0.296 105 T C 0.308 175.124 174.700 0.194 0.000 0.940 105 T CA -0.324 61.848 62.100 0.119 0.000 1.013 105 T CB 0.699 69.643 68.868 0.128 0.000 0.912 105 T HN 0.168 nan 8.240 nan 0.000 0.484 106 I N 5.084 125.733 120.570 0.131 0.000 2.312 106 I HA 0.163 4.332 4.170 -0.001 0.000 0.291 106 I C 0.793 177.093 176.117 0.306 0.000 1.031 106 I CA -0.464 60.973 61.300 0.229 0.000 1.293 106 I CB 1.131 39.174 38.000 0.072 0.000 1.403 106 I HN 0.584 nan 8.210 nan 0.000 0.484 107 L N 5.072 126.513 121.223 0.363 0.000 2.418 107 L HA 0.043 4.383 4.340 -0.001 0.000 0.218 107 L C 0.587 177.722 176.870 0.442 0.000 1.125 107 L CA 0.663 55.713 54.840 0.351 0.000 0.835 107 L CB -0.283 41.916 42.059 0.233 0.000 0.953 107 L HN 0.799 nan 8.230 nan 0.000 0.454 108 S N -3.162 112.863 115.700 0.541 0.000 2.608 108 S HA 0.433 4.903 4.470 -0.001 0.000 0.285 108 S C -1.923 173.087 174.600 0.683 0.000 1.108 108 S CA -1.013 57.488 58.200 0.502 0.000 0.858 108 S CB 0.873 64.244 63.200 0.284 0.000 1.077 108 S HN 0.106 nan 8.310 nan 0.000 0.450 109 W N 2.480 124.060 121.300 0.466 0.000 3.256 109 W HA 0.766 5.425 4.660 -0.001 0.000 0.324 109 W C -1.327 175.467 176.519 0.458 0.000 1.196 109 W CA -0.136 57.532 57.345 0.538 0.000 1.206 109 W CB 1.649 31.506 29.460 0.662 0.000 1.385 109 W HN 1.417 nan 8.180 nan 0.000 0.522 110 S N 4.154 120.056 115.700 0.336 0.000 2.588 110 S HA 0.886 5.355 4.470 -0.001 0.000 0.275 110 S C -1.618 172.860 174.600 -0.203 0.000 1.130 110 S CA -0.724 57.399 58.200 -0.128 0.000 0.855 110 S CB 2.650 65.845 63.200 -0.008 0.000 1.116 110 S HN 0.883 nan 8.310 nan 0.000 0.472 111 F N 0.386 119.784 119.950 -0.920 0.000 2.650 111 F HA 0.669 5.195 4.527 -0.001 0.000 0.310 111 F C -1.593 173.864 175.800 -0.571 0.000 1.112 111 F CA -0.024 57.545 58.000 -0.717 0.000 0.986 111 F CB 1.900 40.334 39.000 -0.942 0.000 1.285 111 F HN 0.776 nan 8.300 nan 0.000 0.440 112 T N 3.325 117.362 114.554 -0.861 0.000 2.921 112 T HA 0.571 4.920 4.350 -0.001 0.000 0.297 112 T C -1.410 172.833 174.700 -0.762 0.000 1.013 112 T CA -0.848 60.897 62.100 -0.592 0.000 0.990 112 T CB 1.537 70.240 68.868 -0.275 0.000 1.023 112 T HN 0.642 nan 8.240 nan 0.000 0.447 113 S N 2.919 118.332 115.700 -0.479 0.000 2.672 113 S HA 0.606 5.076 4.470 -0.001 0.000 0.291 113 S C -1.244 173.307 174.600 -0.081 0.000 1.145 113 S CA -0.851 57.210 58.200 -0.233 0.000 1.013 113 S CB 0.486 63.624 63.200 -0.104 0.000 1.017 113 S HN 0.603 nan 8.310 nan 0.000 0.487 114 K N 2.670 123.039 120.400 -0.052 0.000 2.340 114 K HA 0.670 4.989 4.320 -0.001 0.000 0.244 114 K C -1.671 174.912 176.600 -0.028 0.000 0.973 114 K CA -1.070 55.191 56.287 -0.044 0.000 0.828 114 K CB 1.685 34.145 32.500 -0.066 0.000 1.226 114 K HN 0.388 nan 8.250 nan 0.000 0.437 115 L N 2.613 123.814 121.223 -0.038 0.000 2.427 115 L HA 0.297 4.636 4.340 -0.001 0.000 0.264 115 L C -1.289 175.559 176.870 -0.036 0.000 0.989 115 L CA -0.528 54.284 54.840 -0.047 0.000 0.865 115 L CB 1.203 43.204 42.059 -0.098 0.000 1.209 115 L HN 0.418 nan 8.230 nan 0.000 0.430 116 K N 1.431 121.810 120.400 -0.034 0.000 2.276 116 K HA 0.501 4.821 4.320 -0.001 0.000 0.285 116 K C 0.321 176.910 176.600 -0.018 0.000 1.062 116 K CA 0.082 56.349 56.287 -0.033 0.000 0.918 116 K CB 1.304 33.778 32.500 -0.044 0.000 1.055 116 K HN 0.480 nan 8.250 nan 0.000 0.477 117 S N 1.287 116.983 115.700 -0.008 0.000 2.652 117 S HA 0.113 4.583 4.470 -0.001 0.000 0.267 117 S C 1.018 175.621 174.600 0.005 0.000 1.201 117 S CA -0.460 57.744 58.200 0.006 0.000 0.996 117 S CB 0.534 63.746 63.200 0.020 0.000 1.054 117 S HN 0.733 nan 8.310 nan 0.000 0.561 118 N N 0.069 118.776 118.700 0.013 0.000 2.395 118 N HA 0.001 4.740 4.740 -0.001 0.000 0.175 118 N C -0.073 175.445 175.510 0.014 0.000 1.029 118 N CA 0.475 53.532 53.050 0.011 0.000 0.897 118 N CB -0.079 38.417 38.487 0.016 0.000 0.991 118 N HN 0.628 nan 8.380 nan 0.000 0.441 119 S N 0.289 116.002 115.700 0.021 0.000 2.499 119 S HA 0.280 4.749 4.470 -0.001 0.000 0.279 119 S C 0.109 174.730 174.600 0.036 0.000 1.219 119 S CA -0.686 57.531 58.200 0.028 0.000 1.062 119 S CB 1.243 64.463 63.200 0.033 0.000 0.978 119 S HN 0.034 nan 8.310 nan 0.000 0.489 120 T N 3.979 118.556 114.554 0.039 0.000 2.923 120 T HA -0.031 4.318 4.350 -0.001 0.000 0.304 120 T C 0.838 175.611 174.700 0.121 0.000 1.044 120 T CA 0.965 63.098 62.100 0.055 0.000 1.141 120 T CB -0.328 68.572 68.868 0.054 0.000 1.023 120 T HN 0.960 nan 8.240 nan 0.000 0.533 121 H N 0.023 119.091 119.070 -0.003 0.000 3.047 121 H HA -0.140 4.416 4.556 -0.001 0.000 0.263 121 H C -0.142 175.188 175.328 0.002 0.000 1.168 121 H CA 0.980 57.027 56.048 -0.002 0.000 1.152 121 H CB -0.813 28.949 29.762 -0.001 0.000 1.278 121 H HN 0.627 nan 8.280 nan 0.000 0.339 122 E N 0.872 121.130 120.200 0.098 0.000 2.028 122 E HA 0.401 4.751 4.350 -0.001 0.000 0.266 122 E C -0.519 176.099 176.600 0.030 0.000 0.962 122 E CA -0.057 56.391 56.400 0.079 0.000 0.784 122 E CB 0.994 30.730 29.700 0.060 0.000 1.114 122 E HN 0.240 nan 8.360 nan 0.000 0.414 123 T N 3.139 117.708 114.554 0.026 0.000 2.928 123 T HA 0.458 4.808 4.350 -0.001 0.000 0.296 123 T C -0.626 174.084 174.700 0.015 0.000 1.000 123 T CA -1.046 61.049 62.100 -0.008 0.000 0.989 123 T CB 0.879 69.711 68.868 -0.059 0.000 1.005 123 T HN 0.147 nan 8.240 nan 0.000 0.442 124 N N 1.788 120.495 118.700 0.012 0.000 2.392 124 N HA 0.764 5.503 4.740 -0.001 0.000 0.283 124 N C -0.888 174.633 175.510 0.018 0.000 1.003 124 N CA -0.445 52.625 53.050 0.034 0.000 0.892 124 N CB 2.094 40.612 38.487 0.052 0.000 1.193 124 N HN 0.848 nan 8.380 nan 0.000 0.487 125 A N 1.743 124.582 122.820 0.032 0.000 2.556 125 A HA 0.814 5.134 4.320 -0.001 0.000 0.294 125 A C -1.458 176.159 177.584 0.055 0.000 1.091 125 A CA -0.608 51.439 52.037 0.017 0.000 0.704 125 A CB 1.521 20.510 19.000 -0.018 0.000 1.300 125 A HN 0.583 nan 8.150 nan 0.000 0.406 126 L N 1.023 122.275 121.223 0.048 0.000 2.455 126 L HA 0.804 5.143 4.340 -0.001 0.000 0.264 126 L C -1.284 175.607 176.870 0.034 0.000 0.968 126 L CA -0.291 54.602 54.840 0.089 0.000 0.827 126 L CB 2.293 44.454 42.059 0.169 0.000 1.317 126 L HN 1.080 nan 8.230 nan 0.000 0.407 127 H N 3.739 122.741 119.070 -0.113 0.000 3.099 127 H HA 0.569 5.124 4.556 -0.001 0.000 0.342 127 H C -1.991 173.188 175.328 -0.249 0.000 1.054 127 H CA -0.646 55.239 56.048 -0.272 0.000 1.328 127 H CB 1.179 30.801 29.762 -0.233 0.000 1.876 127 H HN 0.470 nan 8.280 nan 0.000 0.495 128 F N 3.044 122.415 119.950 -0.965 0.000 2.577 128 F HA 0.682 5.209 4.527 -0.001 0.000 0.318 128 F C -1.312 173.777 175.800 -1.184 0.000 1.065 128 F CA -1.544 55.817 58.000 -1.065 0.000 0.929 128 F CB 2.001 40.282 39.000 -1.197 0.000 1.237 128 F HN 0.551 nan 8.300 nan 0.000 0.468 129 M N 3.784 122.959 119.600 -0.708 0.000 2.150 129 M HA 0.431 4.910 4.480 -0.001 0.000 0.255 129 M C -2.391 173.659 176.300 -0.417 0.000 0.963 129 M CA -0.342 54.668 55.300 -0.483 0.000 1.033 129 M CB 1.026 33.468 32.600 -0.263 0.000 2.007 129 M HN 0.677 nan 8.290 nan 0.000 0.462 130 F N 3.823 123.728 119.950 -0.076 0.000 2.390 130 F HA 0.371 4.897 4.527 -0.001 0.000 0.361 130 F C 1.176 176.819 175.800 -0.262 0.000 1.124 130 F CA -0.243 57.589 58.000 -0.280 0.000 1.149 130 F CB 0.353 39.021 39.000 -0.554 0.000 1.160 130 F HN 0.589 nan 8.300 nan 0.000 0.501 131 N N 1.834 120.501 118.700 -0.054 0.000 2.197 131 N HA 0.010 4.749 4.740 -0.001 0.000 0.201 131 N C -0.392 175.100 175.510 -0.030 0.000 1.148 131 N CA 0.261 53.306 53.050 -0.009 0.000 0.883 131 N CB 0.805 39.304 38.487 0.019 0.000 1.012 131 N HN 0.614 nan 8.380 nan 0.000 0.507 132 Q N 0.372 120.098 119.800 -0.124 0.000 2.380 132 Q HA 0.211 4.550 4.340 -0.001 0.000 0.245 132 Q C -1.824 174.110 176.000 -0.110 0.000 0.893 132 Q CA -0.385 55.392 55.803 -0.044 0.000 0.922 132 Q CB 0.881 29.633 28.738 0.024 0.000 1.432 132 Q HN -0.089 nan 8.270 nan 0.000 0.434 133 F N 1.310 121.322 119.950 0.103 0.000 2.379 133 F HA 0.534 5.060 4.527 -0.001 0.000 0.332 133 F C 0.936 176.754 175.800 0.031 0.000 1.096 133 F CA -0.052 57.974 58.000 0.042 0.000 1.105 133 F CB 1.770 40.773 39.000 0.005 0.000 1.189 133 F HN 0.535 nan 8.300 nan 0.000 0.515 134 S N 1.535 117.353 115.700 0.196 0.000 2.739 134 S HA 0.433 4.903 4.470 -0.001 0.000 0.306 134 S C 0.836 175.481 174.600 0.075 0.000 1.115 134 S CA -0.875 57.391 58.200 0.110 0.000 0.985 134 S CB 1.791 65.034 63.200 0.072 0.000 1.133 134 S HN 0.515 nan 8.310 nan 0.000 0.541 135 K N 0.265 120.693 120.400 0.046 0.000 2.063 135 K HA -0.077 4.243 4.320 -0.001 0.000 0.208 135 K C 0.051 176.654 176.600 0.005 0.000 1.048 135 K CA 1.671 57.971 56.287 0.022 0.000 0.928 135 K CB -0.496 32.014 32.500 0.015 0.000 0.713 135 K HN 0.771 nan 8.250 nan 0.000 0.442 136 D N 0.708 121.109 120.400 0.003 0.000 2.634 136 D HA 0.008 4.647 4.640 -0.001 0.000 0.318 136 D C -0.780 175.507 176.300 -0.022 0.000 1.226 136 D CA -0.278 53.711 54.000 -0.018 0.000 0.899 136 D CB 0.257 41.042 40.800 -0.024 0.000 1.025 136 D HN -0.227 nan 8.370 nan 0.000 0.501 137 Q N 1.981 121.773 119.800 -0.015 0.000 2.736 137 Q HA 0.039 4.379 4.340 -0.001 0.000 0.234 137 Q C 0.976 176.931 176.000 -0.075 0.000 1.354 137 Q CA 0.391 56.184 55.803 -0.017 0.000 0.891 137 Q CB 0.093 28.833 28.738 0.003 0.000 1.665 137 Q HN 0.267 nan 8.270 nan 0.000 0.563 138 K N 0.931 121.274 120.400 -0.094 0.000 2.362 138 K HA -0.173 4.146 4.320 -0.001 0.000 0.202 138 K C 0.374 176.801 176.600 -0.289 0.000 1.045 138 K CA 1.369 57.548 56.287 -0.180 0.000 0.936 138 K CB 0.204 32.601 32.500 -0.171 0.000 0.747 138 K HN 0.607 nan 8.250 nan 0.000 0.467 139 D N -0.112 120.164 120.400 -0.207 0.000 2.328 139 D HA 0.023 4.662 4.640 -0.001 0.000 0.221 139 D C 0.243 176.385 176.300 -0.263 0.000 1.072 139 D CA 0.143 53.976 54.000 -0.279 0.000 0.850 139 D CB -0.003 40.698 40.800 -0.165 0.000 0.922 139 D HN 0.060 nan 8.370 nan 0.000 0.516 140 L N 0.286 121.411 121.223 -0.164 0.000 2.354 140 L HA 0.466 4.806 4.340 -0.001 0.000 0.269 140 L C -0.215 176.640 176.870 -0.026 0.000 1.005 140 L CA -1.071 53.720 54.840 -0.083 0.000 0.819 140 L CB 2.705 44.705 42.059 -0.098 0.000 1.311 140 L HN -0.211 nan 8.230 nan 0.000 0.423 141 I N 4.039 124.630 120.570 0.035 0.000 2.313 141 I HA 0.233 4.403 4.170 -0.001 0.000 0.286 141 I C -0.313 175.808 176.117 0.006 0.000 1.091 141 I CA -0.274 61.054 61.300 0.045 0.000 1.216 141 I CB 0.590 38.631 38.000 0.070 0.000 1.434 141 I HN 0.323 nan 8.210 nan 0.000 0.487 142 L N 6.965 128.173 121.223 -0.024 0.000 2.360 142 L HA 0.274 4.614 4.340 -0.001 0.000 0.276 142 L C 0.098 176.946 176.870 -0.038 0.000 1.121 142 L CA 0.055 54.868 54.840 -0.044 0.000 0.845 142 L CB 0.457 42.477 42.059 -0.066 0.000 1.143 142 L HN 0.578 nan 8.230 nan 0.000 0.452 143 Q N 1.812 121.587 119.800 -0.043 0.000 2.433 143 Q HA 0.638 4.977 4.340 -0.001 0.000 0.279 143 Q C 0.441 176.405 176.000 -0.061 0.000 1.105 143 Q CA -0.278 55.498 55.803 -0.046 0.000 0.815 143 Q CB 2.408 31.121 28.738 -0.042 0.000 1.403 143 Q HN 0.788 nan 8.270 nan 0.000 0.435 144 G N 1.638 110.402 108.800 -0.061 0.000 2.550 144 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.277 144 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.277 144 G C -0.304 174.560 174.900 -0.059 0.000 1.190 144 G CA 0.321 45.382 45.100 -0.065 0.000 0.971 144 G HN 0.716 nan 8.290 nan 0.000 0.559 145 D N 1.954 122.317 120.400 -0.061 0.000 2.358 145 D HA 0.511 5.151 4.640 -0.001 0.000 0.224 145 D C 1.161 177.424 176.300 -0.062 0.000 1.123 145 D CA 0.801 54.768 54.000 -0.055 0.000 0.833 145 D CB -0.016 40.755 40.800 -0.049 0.000 0.946 145 D HN 0.861 nan 8.370 nan 0.000 0.505 146 A N 0.964 123.739 122.820 -0.074 0.000 2.450 146 A HA 0.485 4.805 4.320 -0.001 0.000 0.255 146 A C 0.760 178.290 177.584 -0.089 0.000 1.096 146 A CA -0.000 51.981 52.037 -0.092 0.000 0.778 146 A CB 0.037 18.974 19.000 -0.105 0.000 1.031 146 A HN 0.165 nan 8.150 nan 0.000 0.494 147 T N -0.447 114.049 114.554 -0.097 0.000 2.896 147 T HA 0.783 5.132 4.350 -0.001 0.000 0.297 147 T C -0.371 174.265 174.700 -0.107 0.000 1.108 147 T CA -0.624 61.426 62.100 -0.084 0.000 1.004 147 T CB 1.720 70.555 68.868 -0.055 0.000 1.159 147 T HN 0.547 nan 8.240 nan 0.000 0.499 148 T N 0.029 114.535 114.554 -0.081 0.000 2.908 148 T HA 0.770 5.119 4.350 -0.001 0.000 0.290 148 T C 1.092 175.788 174.700 -0.006 0.000 1.034 148 T CA 0.102 62.161 62.100 -0.068 0.000 1.010 148 T CB 1.351 70.184 68.868 -0.057 0.000 1.068 148 T HN 1.613 nan 8.240 nan 0.000 0.481 149 G N 1.255 110.076 108.800 0.036 0.000 2.612 149 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.200 149 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.200 149 G C 0.382 175.313 174.900 0.051 0.000 1.053 149 G CA -0.257 44.873 45.100 0.049 0.000 0.707 149 G HN 0.846 nan 8.290 nan 0.000 0.497 150 T N 2.987 117.562 114.554 0.035 0.000 2.708 150 T HA 0.394 4.744 4.350 -0.001 0.000 0.257 150 T C 0.502 175.239 174.700 0.062 0.000 1.002 150 T CA 1.245 63.368 62.100 0.038 0.000 1.269 150 T CB -0.048 68.835 68.868 0.025 0.000 0.966 150 T HN 0.550 nan 8.240 nan 0.000 0.534 151 D N 2.102 122.541 120.400 0.064 0.000 3.012 151 D HA -0.181 4.459 4.640 -0.001 0.000 0.222 151 D C 1.224 177.587 176.300 0.106 0.000 1.167 151 D CA 1.849 55.895 54.000 0.077 0.000 0.854 151 D CB -1.528 39.318 40.800 0.076 0.000 1.107 151 D HN 1.049 nan 8.370 nan 0.000 0.421 152 G N -1.406 107.465 108.800 0.119 0.000 2.155 152 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.257 152 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.257 152 G C 0.300 175.367 174.900 0.280 0.000 0.983 152 G CA 0.394 45.597 45.100 0.173 0.000 0.676 152 G HN 0.483 nan 8.290 nan 0.000 0.528 153 N N -0.747 118.080 118.700 0.211 0.000 2.491 153 N HA 0.707 5.447 4.740 -0.001 0.000 0.279 153 N C -0.401 175.104 175.510 -0.009 0.000 1.236 153 N CA -0.635 52.543 53.050 0.213 0.000 0.982 153 N CB 1.254 39.822 38.487 0.135 0.000 1.194 153 N HN 0.355 nan 8.380 nan 0.000 0.582 154 L N 0.876 121.960 121.223 -0.232 0.000 2.316 154 L HA 0.360 4.700 4.340 -0.001 0.000 0.280 154 L C -0.774 175.963 176.870 -0.221 0.000 1.006 154 L CA -0.397 54.164 54.840 -0.464 0.000 0.836 154 L CB 0.704 42.148 42.059 -1.024 0.000 1.221 154 L HN 0.284 nan 8.230 nan 0.000 0.418 155 E N 6.134 126.245 120.200 -0.147 0.000 2.044 155 E HA 0.179 4.528 4.350 -0.001 0.000 0.282 155 E C 0.754 177.292 176.600 -0.103 0.000 1.031 155 E CA -0.120 56.230 56.400 -0.084 0.000 0.824 155 E CB 1.491 31.163 29.700 -0.048 0.000 1.076 155 E HN 0.764 nan 8.360 nan 0.000 0.395 156 L N 1.489 122.653 121.223 -0.098 0.000 2.131 156 L HA -0.050 4.289 4.340 -0.001 0.000 0.206 156 L C 1.317 178.141 176.870 -0.077 0.000 1.087 156 L CA 0.976 55.753 54.840 -0.105 0.000 0.767 156 L CB -0.238 41.753 42.059 -0.114 0.000 0.917 156 L HN 0.380 nan 8.230 nan 0.000 0.441 157 T N -2.933 111.590 114.554 -0.053 0.000 2.908 157 T HA 0.396 4.745 4.350 -0.001 0.000 0.290 157 T C 0.068 174.750 174.700 -0.030 0.000 1.034 157 T CA -0.992 61.083 62.100 -0.041 0.000 1.010 157 T CB 2.208 71.058 68.868 -0.031 0.000 1.068 157 T HN -0.147 nan 8.240 nan 0.000 0.481 158 R N 1.253 121.735 120.500 -0.030 0.000 2.523 158 R HA 0.232 4.572 4.340 -0.001 0.000 0.281 158 R C -0.914 175.380 176.300 -0.011 0.000 0.969 158 R CA 0.072 56.158 56.100 -0.022 0.000 1.093 158 R CB -0.358 29.927 30.300 -0.024 0.000 0.917 158 R HN 0.616 nan 8.270 nan 0.000 0.408 159 V N 3.361 123.270 119.914 -0.007 0.000 2.588 159 V HA 0.212 4.331 4.120 -0.001 0.000 0.304 159 V C 0.064 176.159 176.094 0.002 0.000 1.042 159 V CA -0.740 61.562 62.300 0.003 0.000 0.877 159 V CB 2.287 34.115 31.823 0.009 0.000 0.996 159 V HN 0.810 nan 8.190 nan 0.000 0.425 160 S N 2.417 118.121 115.700 0.005 0.000 2.584 160 S HA 0.061 4.531 4.470 -0.001 0.000 0.270 160 S C 1.575 176.179 174.600 0.007 0.000 1.346 160 S CA 0.100 58.303 58.200 0.004 0.000 1.018 160 S CB 1.108 64.312 63.200 0.006 0.000 0.899 160 S HN 1.043 nan 8.310 nan 0.000 0.542 161 S N 2.136 117.839 115.700 0.005 0.000 2.407 161 S HA -0.249 4.220 4.470 -0.001 0.000 0.235 161 S C 1.444 176.051 174.600 0.010 0.000 1.036 161 S CA 1.577 59.781 58.200 0.006 0.000 1.013 161 S CB -0.672 62.530 63.200 0.005 0.000 0.820 161 S HN 0.871 nan 8.310 nan 0.000 0.476 162 N N 1.398 120.105 118.700 0.011 0.000 2.424 162 N HA 0.222 4.961 4.740 -0.001 0.000 0.178 162 N C 1.310 176.830 175.510 0.018 0.000 1.060 162 N CA 1.074 54.133 53.050 0.014 0.000 0.901 162 N CB -0.449 38.046 38.487 0.013 0.000 0.979 162 N HN 0.634 nan 8.380 nan 0.000 0.451 163 G N -0.948 107.863 108.800 0.018 0.000 2.380 163 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.197 163 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.197 163 G C -0.299 174.616 174.900 0.025 0.000 1.001 163 G CA 0.017 45.131 45.100 0.024 0.000 0.668 163 G HN 0.350 nan 8.290 nan 0.000 0.483 164 S N 3.216 118.929 115.700 0.022 0.000 2.549 164 S HA 0.438 4.907 4.470 -0.001 0.000 0.286 164 S C -1.836 172.777 174.600 0.022 0.000 1.314 164 S CA -0.232 57.982 58.200 0.023 0.000 1.062 164 S CB 1.282 64.494 63.200 0.020 0.000 0.865 164 S HN 0.318 nan 8.310 nan 0.000 0.498 165 P HA 0.196 nan 4.420 nan 0.000 0.273 165 P C -0.692 176.617 177.300 0.016 0.000 1.250 165 P CA -0.321 62.794 63.100 0.025 0.000 0.793 165 P CB 0.439 32.161 31.700 0.037 0.000 1.011 166 Q N -0.147 119.657 119.800 0.007 0.000 2.305 166 Q HA 0.497 4.837 4.340 -0.001 0.000 0.271 166 Q C 0.155 176.147 176.000 -0.013 0.000 1.046 166 Q CA -0.774 55.026 55.803 -0.004 0.000 0.798 166 Q CB 2.173 30.905 28.738 -0.010 0.000 1.286 166 Q HN 0.525 nan 8.270 nan 0.000 0.435 167 G N 0.381 109.168 108.800 -0.021 0.000 2.712 167 G HA2 0.158 4.118 3.960 -0.001 0.000 0.258 167 G HA3 0.158 4.118 3.960 -0.001 0.000 0.258 167 G C -0.006 174.864 174.900 -0.051 0.000 1.241 167 G CA -0.093 44.982 45.100 -0.042 0.000 0.923 167 G HN 0.722 nan 8.290 nan 0.000 0.548 168 S N -1.662 113.997 115.700 -0.068 0.000 3.491 168 S HA -0.167 4.303 4.470 -0.001 0.000 0.371 168 S C 0.384 174.952 174.600 -0.055 0.000 0.980 168 S CA 0.945 59.105 58.200 -0.066 0.000 1.204 168 S CB -1.432 61.728 63.200 -0.067 0.000 0.915 168 S HN 0.977 nan 8.310 nan 0.000 0.482 169 S N -0.126 115.543 115.700 -0.051 0.000 2.568 169 S HA 0.786 5.256 4.470 -0.001 0.000 0.302 169 S C -0.413 174.152 174.600 -0.057 0.000 1.082 169 S CA -0.535 57.635 58.200 -0.049 0.000 1.009 169 S CB 1.450 64.626 63.200 -0.040 0.000 1.069 169 S HN 0.447 nan 8.310 nan 0.000 0.500 170 V N 2.693 122.568 119.914 -0.064 0.000 2.610 170 V HA 0.746 4.865 4.120 -0.001 0.000 0.298 170 V C 0.364 176.407 176.094 -0.085 0.000 1.067 170 V CA -0.473 61.779 62.300 -0.080 0.000 0.894 170 V CB 1.303 33.074 31.823 -0.088 0.000 1.015 170 V HN 0.987 nan 8.190 nan 0.000 0.432 171 G N 3.636 112.379 108.800 -0.095 0.000 2.730 171 G HA2 0.915 4.874 3.960 -0.001 0.000 0.289 171 G HA3 0.915 4.874 3.960 -0.001 0.000 0.289 171 G C -1.297 173.536 174.900 -0.111 0.000 1.341 171 G CA -0.850 44.193 45.100 -0.095 0.000 0.932 171 G HN 0.574 nan 8.290 nan 0.000 0.481 172 R N -1.589 118.855 120.500 -0.093 0.000 2.716 172 R HA 0.678 5.017 4.340 -0.001 0.000 0.271 172 R C -1.604 174.667 176.300 -0.048 0.000 1.028 172 R CA -0.755 55.306 56.100 -0.064 0.000 0.883 172 R CB 2.435 32.709 30.300 -0.043 0.000 1.250 172 R HN 0.923 nan 8.270 nan 0.000 0.465 173 A N 2.134 124.943 122.820 -0.019 0.000 2.476 173 A HA 0.594 4.914 4.320 -0.001 0.000 0.280 173 A C -1.697 175.925 177.584 0.062 0.000 1.081 173 A CA -0.508 51.520 52.037 -0.016 0.000 0.753 173 A CB 0.781 19.725 19.000 -0.093 0.000 1.248 173 A HN 0.332 nan 8.150 nan 0.000 0.424 174 L N 2.322 123.604 121.223 0.098 0.000 2.346 174 L HA 0.588 4.928 4.340 -0.001 0.000 0.276 174 L C -0.094 176.877 176.870 0.168 0.000 1.006 174 L CA -0.404 54.504 54.840 0.114 0.000 0.817 174 L CB 1.379 43.462 42.059 0.041 0.000 1.272 174 L HN 0.700 nan 8.230 nan 0.000 0.421 175 F N 1.392 121.366 119.950 0.040 0.000 2.553 175 F HA -0.013 4.513 4.527 -0.001 0.000 0.356 175 F C 1.089 176.885 175.800 -0.006 0.000 1.142 175 F CA 0.261 58.191 58.000 -0.118 0.000 1.322 175 F CB 0.481 39.242 39.000 -0.400 0.000 1.126 175 F HN 0.513 nan 8.300 nan 0.000 0.599 176 Y N 4.035 123.824 120.300 -0.852 0.000 2.145 176 Y HA 0.063 4.612 4.550 -0.001 0.000 0.286 176 Y C 1.196 176.908 175.900 -0.314 0.000 1.145 176 Y CA 1.336 59.118 58.100 -0.531 0.000 1.148 176 Y CB -0.717 37.422 38.460 -0.536 0.000 0.981 176 Y HN 0.559 nan 8.280 nan 0.000 0.507 177 A N 1.000 123.623 122.820 -0.329 0.000 2.354 177 A HA 0.404 4.723 4.320 -0.001 0.000 0.269 177 A C -2.414 175.254 177.584 0.139 0.000 1.109 177 A CA -1.370 50.647 52.037 -0.034 0.000 0.800 177 A CB -0.392 18.727 19.000 0.199 0.000 1.045 177 A HN 0.183 nan 8.150 nan 0.000 0.489 178 P HA 0.287 nan 4.420 nan 0.000 0.271 178 P C -0.839 176.709 177.300 0.414 0.000 1.218 178 P CA -0.074 63.146 63.100 0.201 0.000 0.780 178 P CB 0.796 32.556 31.700 0.099 0.000 0.901 179 V N 2.682 122.828 119.914 0.388 0.000 2.459 179 V HA 0.151 4.271 4.120 -0.001 0.000 0.295 179 V C 0.325 176.518 176.094 0.165 0.000 1.029 179 V CA -0.401 62.093 62.300 0.324 0.000 0.874 179 V CB 1.088 33.070 31.823 0.266 0.000 0.985 179 V HN 0.599 nan 8.190 nan 0.000 0.438 180 H N 4.318 123.202 119.070 -0.310 0.000 2.855 180 H HA 0.169 4.725 4.556 -0.001 0.000 0.238 180 H C 1.233 176.322 175.328 -0.398 0.000 1.847 180 H CA -0.528 54.962 56.048 -0.929 0.000 1.368 180 H CB 0.491 29.498 29.762 -1.258 0.000 1.758 180 H HN 0.676 nan 8.280 nan 0.000 0.546 181 I N 3.704 124.215 120.570 -0.099 0.000 2.315 181 I HA -0.233 3.936 4.170 -0.001 0.000 0.251 181 I C 0.517 176.723 176.117 0.149 0.000 1.125 181 I CA 1.203 62.553 61.300 0.083 0.000 1.392 181 I CB -0.068 38.043 38.000 0.184 0.000 1.065 181 I HN 0.571 nan 8.210 nan 0.000 0.424 182 W N -0.877 120.308 121.300 -0.192 0.000 3.025 182 W HA 0.626 5.285 4.660 -0.001 0.000 0.343 182 W C -1.103 175.210 176.519 -0.344 0.000 1.246 182 W CA -0.825 56.406 57.345 -0.190 0.000 1.178 182 W CB 0.789 30.234 29.460 -0.025 0.000 1.463 182 W HN -0.116 nan 8.180 nan 0.000 0.578 183 E N 0.171 120.492 120.200 0.202 0.000 2.363 183 E HA 0.289 4.638 4.350 -0.001 0.000 0.281 183 E C -0.213 176.591 176.600 0.339 0.000 0.953 183 E CA -0.405 56.031 56.400 0.060 0.000 0.778 183 E CB 2.421 32.001 29.700 -0.201 0.000 1.220 183 E HN 0.333 nan 8.360 nan 0.000 0.431 184 S N 0.834 116.743 115.700 0.350 0.000 2.447 184 S HA -0.140 4.329 4.470 -0.001 0.000 0.233 184 S C 1.583 176.269 174.600 0.143 0.000 1.006 184 S CA 1.396 59.764 58.200 0.279 0.000 0.957 184 S CB -0.088 63.274 63.200 0.271 0.000 0.773 184 S HN 0.584 nan 8.310 nan 0.000 0.507 185 S N 1.371 117.135 115.700 0.106 0.000 2.486 185 S HA 0.407 4.876 4.470 -0.001 0.000 0.220 185 S C 0.892 175.521 174.600 0.047 0.000 1.011 185 S CA 0.089 58.329 58.200 0.067 0.000 0.921 185 S CB -0.276 62.959 63.200 0.058 0.000 0.785 185 S HN 0.429 nan 8.310 nan 0.000 0.517 186 A N 1.909 124.758 122.820 0.047 0.000 2.545 186 A HA 0.393 4.712 4.320 -0.001 0.000 0.253 186 A C 1.279 178.875 177.584 0.020 0.000 1.074 186 A CA -0.206 51.846 52.037 0.024 0.000 0.760 186 A CB -0.103 18.906 19.000 0.015 0.000 1.005 186 A HN 0.275 nan 8.150 nan 0.000 0.506 187 V N 3.280 123.196 119.914 0.004 0.000 2.427 187 V HA -0.086 4.033 4.120 -0.001 0.000 0.248 187 V C 0.754 176.836 176.094 -0.021 0.000 1.051 187 V CA 1.668 63.963 62.300 -0.008 0.000 1.048 187 V CB -0.225 31.590 31.823 -0.013 0.000 0.666 187 V HN 0.625 nan 8.190 nan 0.000 0.456 188 V N -0.774 119.126 119.914 -0.024 0.000 2.686 188 V HA 0.824 4.943 4.120 -0.001 0.000 0.306 188 V C -0.591 175.490 176.094 -0.022 0.000 1.065 188 V CA -0.300 61.976 62.300 -0.039 0.000 0.894 188 V CB 1.628 33.416 31.823 -0.059 0.000 1.004 188 V HN 0.208 nan 8.190 nan 0.000 0.424 189 A N 3.450 126.265 122.820 -0.008 0.000 2.353 189 A HA 0.976 5.296 4.320 -0.001 0.000 0.299 189 A C -0.320 177.299 177.584 0.057 0.000 1.089 189 A CA -0.137 51.930 52.037 0.050 0.000 0.736 189 A CB 1.744 20.823 19.000 0.131 0.000 1.195 189 A HN 1.306 nan 8.150 nan 0.000 0.447 190 S N 0.916 116.651 115.700 0.059 0.000 2.596 190 S HA 0.934 5.404 4.470 -0.001 0.000 0.270 190 S C -0.786 173.875 174.600 0.102 0.000 1.155 190 S CA -0.623 57.589 58.200 0.021 0.000 0.827 190 S CB 1.481 64.616 63.200 -0.108 0.000 1.130 190 S HN 1.870 nan 8.310 nan 0.000 0.467 191 F N -1.204 118.769 119.950 0.039 0.000 2.686 191 F HA 0.927 5.454 4.527 -0.001 0.000 0.311 191 F C -1.534 174.216 175.800 -0.083 0.000 1.128 191 F CA -0.861 57.070 58.000 -0.115 0.000 0.946 191 F CB 1.171 40.165 39.000 -0.010 0.000 1.336 191 F HN 0.955 nan 8.300 nan 0.000 0.457 192 E N 1.346 121.628 120.200 0.137 0.000 2.388 192 E HA 0.728 5.077 4.350 -0.001 0.000 0.289 192 E C -2.066 174.591 176.600 0.094 0.000 0.944 192 E CA -1.125 55.345 56.400 0.116 0.000 0.792 192 E CB 1.563 31.250 29.700 -0.022 0.000 1.239 192 E HN 1.151 nan 8.360 nan 0.000 0.412 193 A N 2.190 125.104 122.820 0.157 0.000 2.384 193 A HA 0.947 5.266 4.320 -0.001 0.000 0.312 193 A C -0.667 177.017 177.584 0.167 0.000 1.113 193 A CA -0.641 51.514 52.037 0.197 0.000 0.779 193 A CB 2.123 21.140 19.000 0.027 0.000 1.307 193 A HN 0.550 nan 8.150 nan 0.000 0.436 194 T N 1.007 115.756 114.554 0.324 0.000 3.041 194 T HA 0.638 4.988 4.350 -0.001 0.000 0.321 194 T C -1.324 173.658 174.700 0.469 0.000 1.184 194 T CA -0.192 62.021 62.100 0.188 0.000 1.050 194 T CB 0.920 69.845 68.868 0.094 0.000 1.159 194 T HN 1.235 nan 8.240 nan 0.000 0.469 195 F N -0.750 119.271 119.950 0.119 0.000 2.635 195 F HA 0.710 5.237 4.527 0.000 0.000 0.314 195 F C -0.207 175.676 175.800 0.140 0.000 1.119 195 F CA -1.139 56.995 58.000 0.224 0.000 1.000 195 F CB 0.636 39.796 39.000 0.266 0.000 1.278 195 F HN 0.560 nan 8.300 nan 0.000 0.446 196 T N 0.896 115.612 114.554 0.270 0.000 2.928 196 T HA 0.833 5.183 4.350 -0.001 0.000 0.284 196 T C -0.770 174.085 174.700 0.257 0.000 1.008 196 T CA -0.422 61.695 62.100 0.028 0.000 1.057 196 T CB 1.693 70.566 68.868 0.008 0.000 1.018 196 T HN 0.999 nan 8.240 nan 0.000 0.493 197 F N 0.002 120.058 119.950 0.175 0.000 2.715 197 F HA 0.805 5.331 4.527 -0.001 0.000 0.318 197 F C -2.021 173.898 175.800 0.199 0.000 1.141 197 F CA -1.954 56.181 58.000 0.225 0.000 0.950 197 F CB 1.391 40.562 39.000 0.286 0.000 1.374 197 F HN 0.610 nan 8.300 nan 0.000 0.477 198 L N 3.208 124.741 121.223 0.517 0.000 2.482 198 L HA 0.570 4.909 4.340 -0.001 0.000 0.269 198 L C -1.686 175.415 176.870 0.385 0.000 0.967 198 L CA -0.541 54.529 54.840 0.382 0.000 0.851 198 L CB 1.403 43.599 42.059 0.228 0.000 1.242 198 L HN 0.778 nan 8.230 nan 0.000 0.404 199 I N 5.116 125.935 120.570 0.414 0.000 2.405 199 I HA 0.361 4.530 4.170 -0.001 0.000 0.280 199 I C -0.258 175.978 176.117 0.199 0.000 1.027 199 I CA -0.441 61.032 61.300 0.289 0.000 1.161 199 I CB 1.694 39.883 38.000 0.315 0.000 1.300 199 I HN 0.506 nan 8.210 nan 0.000 0.463 200 K N 4.510 124.996 120.400 0.143 0.000 2.316 200 K HA 0.713 5.033 4.320 -0.001 0.000 0.251 200 K C -1.103 175.543 176.600 0.078 0.000 0.934 200 K CA -0.374 55.971 56.287 0.097 0.000 0.802 200 K CB 2.236 34.789 32.500 0.088 0.000 1.171 200 K HN 0.490 nan 8.250 nan 0.000 0.426 201 S N 2.810 118.544 115.700 0.058 0.000 2.570 201 S HA 0.529 4.998 4.470 -0.001 0.000 0.270 201 S C -2.423 172.200 174.600 0.038 0.000 1.149 201 S CA -1.245 56.988 58.200 0.055 0.000 0.837 201 S CB 1.515 64.755 63.200 0.068 0.000 1.124 201 S HN 0.603 nan 8.310 nan 0.000 0.465 202 P HA 0.192 nan 4.420 nan 0.000 0.215 202 P C -0.608 176.707 177.300 0.026 0.000 1.144 202 P CA 0.301 63.419 63.100 0.030 0.000 0.874 202 P CB -0.259 31.462 31.700 0.034 0.000 0.796 203 D N -0.429 119.996 120.400 0.043 0.000 2.354 203 D HA -0.023 4.617 4.640 -0.001 0.000 0.238 203 D C 0.921 177.219 176.300 -0.005 0.000 1.250 203 D CA 0.095 54.117 54.000 0.037 0.000 0.911 203 D CB -0.180 40.674 40.800 0.090 0.000 1.163 203 D HN -0.152 nan 8.370 nan 0.000 0.456 204 S N -1.050 114.631 115.700 -0.032 0.000 2.420 204 S HA -0.203 4.266 4.470 -0.001 0.000 0.237 204 S C 0.489 175.046 174.600 -0.072 0.000 1.023 204 S CA 1.395 59.559 58.200 -0.061 0.000 0.991 204 S CB -0.724 62.441 63.200 -0.058 0.000 0.792 204 S HN 0.745 nan 8.310 nan 0.000 0.488 205 H N 0.045 118.986 119.070 -0.215 0.000 3.181 205 H HA 0.318 4.874 4.556 -0.000 0.000 0.331 205 H C -3.176 172.111 175.328 -0.069 0.000 0.988 205 H CA -2.086 53.870 56.048 -0.154 0.000 1.449 205 H CB 1.418 31.079 29.762 -0.167 0.000 1.749 205 H HN -0.012 nan 8.280 nan 0.000 0.501 206 P HA 0.362 nan 4.420 nan 0.000 0.272 206 P C -1.321 176.155 177.300 0.293 0.000 1.230 206 P CA -0.171 63.067 63.100 0.230 0.000 0.788 206 P CB 1.194 32.988 31.700 0.157 0.000 0.949 207 A N 1.140 124.064 122.820 0.173 0.000 2.599 207 A HA 0.444 4.764 4.320 -0.001 0.000 0.294 207 A C -0.670 176.954 177.584 0.067 0.000 1.055 207 A CA -0.352 51.757 52.037 0.119 0.000 0.683 207 A CB 0.634 19.606 19.000 -0.047 0.000 1.278 207 A HN 0.405 nan 8.150 nan 0.000 0.412 208 D N -0.352 120.079 120.400 0.051 0.000 2.454 208 D HA 0.453 5.092 4.640 -0.001 0.000 0.214 208 D C 0.830 177.191 176.300 0.101 0.000 1.088 208 D CA 1.601 55.648 54.000 0.078 0.000 0.855 208 D CB 1.033 41.853 40.800 0.033 0.000 1.025 208 D HN 1.318 nan 8.370 nan 0.000 0.502 209 G N -0.359 108.489 108.800 0.080 0.000 2.350 209 G HA2 0.202 4.161 3.960 -0.001 0.000 0.282 209 G HA3 0.202 4.161 3.960 -0.001 0.000 0.282 209 G C -1.709 173.202 174.900 0.019 0.000 1.314 209 G CA -0.929 44.219 45.100 0.082 0.000 0.915 209 G HN 0.011 nan 8.290 nan 0.000 0.499 210 I N 0.157 120.717 120.570 -0.016 0.000 2.969 210 I HA 0.771 4.941 4.170 -0.001 0.000 0.307 210 I C 0.103 176.202 176.117 -0.029 0.000 1.149 210 I CA -0.885 60.380 61.300 -0.057 0.000 1.008 210 I CB 2.274 40.212 38.000 -0.102 0.000 1.232 210 I HN 1.305 nan 8.210 nan 0.000 0.435 211 A N 3.278 126.082 122.820 -0.025 0.000 2.594 211 A HA 0.724 5.043 4.320 -0.001 0.000 0.295 211 A C -1.974 175.669 177.584 0.098 0.000 1.071 211 A CA -0.395 51.681 52.037 0.064 0.000 0.685 211 A CB 1.609 20.638 19.000 0.049 0.000 1.285 211 A HN 0.569 nan 8.150 nan 0.000 0.405 212 F N 2.941 122.923 119.950 0.054 0.000 2.426 212 F HA 0.752 5.279 4.527 -0.000 0.000 0.348 212 F C -0.934 174.942 175.800 0.127 0.000 1.124 212 F CA -1.157 56.843 58.000 -0.001 0.000 1.008 212 F CB 0.794 39.852 39.000 0.096 0.000 1.139 212 F HN 0.606 nan 8.300 nan 0.000 0.452 213 F N 5.118 124.651 119.950 -0.695 0.000 2.631 213 F HA 0.860 5.386 4.527 -0.001 0.000 0.328 213 F C -1.722 173.689 175.800 -0.648 0.000 1.067 213 F CA -2.175 55.525 58.000 -0.500 0.000 0.969 213 F CB 1.160 39.959 39.000 -0.334 0.000 1.332 213 F HN 0.227 nan 8.300 nan 0.000 0.490 214 I N 2.222 122.583 120.570 -0.348 0.000 2.500 214 I HA 0.515 4.684 4.170 -0.001 0.000 0.286 214 I C -0.851 175.230 176.117 -0.060 0.000 1.063 214 I CA -0.368 60.726 61.300 -0.344 0.000 1.062 214 I CB 1.967 39.820 38.000 -0.245 0.000 1.223 214 I HN 0.890 nan 8.210 nan 0.000 0.435 215 S N 3.815 119.496 115.700 -0.032 0.000 2.732 215 S HA 0.558 5.027 4.470 -0.001 0.000 0.293 215 S C -0.835 173.791 174.600 0.044 0.000 1.159 215 S CA -1.109 57.132 58.200 0.068 0.000 0.847 215 S CB 1.493 64.791 63.200 0.162 0.000 1.169 215 S HN 0.605 nan 8.310 nan 0.000 0.501 216 N N 0.439 119.174 118.700 0.057 0.000 2.479 216 N HA 0.136 4.876 4.740 -0.001 0.000 0.257 216 N C 1.301 176.830 175.510 0.032 0.000 1.232 216 N CA -0.457 52.626 53.050 0.054 0.000 0.920 216 N CB 0.077 38.596 38.487 0.053 0.000 1.105 216 N HN 0.739 nan 8.380 nan 0.000 0.444 217 I N -0.216 120.369 120.570 0.026 0.000 2.130 217 I HA -0.357 3.812 4.170 -0.001 0.000 0.241 217 I C 0.685 176.786 176.117 -0.026 0.000 1.023 217 I CA 1.707 63.000 61.300 -0.011 0.000 1.293 217 I CB -0.624 37.355 38.000 -0.036 0.000 1.001 217 I HN 0.646 nan 8.210 nan 0.000 0.407 218 D N 1.806 122.193 120.400 -0.022 0.000 2.336 218 D HA 0.245 4.884 4.640 -0.001 0.000 0.249 218 D C -0.345 175.949 176.300 -0.010 0.000 1.213 218 D CA 0.134 54.119 54.000 -0.025 0.000 0.870 218 D CB 1.655 42.439 40.800 -0.028 0.000 1.076 218 D HN 0.071 nan 8.370 nan 0.000 0.483 219 S N 1.485 117.181 115.700 -0.008 0.000 2.548 219 S HA 0.526 4.996 4.470 -0.001 0.000 0.278 219 S C -1.513 173.076 174.600 -0.018 0.000 1.150 219 S CA -0.597 57.599 58.200 -0.007 0.000 0.907 219 S CB 0.980 64.199 63.200 0.031 0.000 1.108 219 S HN 0.666 nan 8.310 nan 0.000 0.459 220 S N 3.201 118.871 115.700 -0.050 0.000 2.607 220 S HA 0.634 5.104 4.470 -0.001 0.000 0.273 220 S C -0.576 173.959 174.600 -0.109 0.000 1.148 220 S CA -1.063 57.097 58.200 -0.066 0.000 0.833 220 S CB 0.552 63.722 63.200 -0.050 0.000 1.130 220 S HN 0.777 nan 8.310 nan 0.000 0.470 221 I N 3.157 123.653 120.570 -0.123 0.000 2.872 221 I HA 0.082 4.252 4.170 -0.001 0.000 0.287 221 I C -1.730 174.317 176.117 -0.116 0.000 1.197 221 I CA -0.834 60.376 61.300 -0.150 0.000 1.390 221 I CB -0.391 37.530 38.000 -0.131 0.000 1.400 221 I HN 0.464 nan 8.210 nan 0.000 0.544 222 P HA -0.036 nan 4.420 nan 0.000 0.268 222 P C -0.094 177.167 177.300 -0.066 0.000 1.205 222 P CA -0.203 62.846 63.100 -0.086 0.000 0.771 222 P CB 0.789 32.437 31.700 -0.087 0.000 0.858 223 S N 1.864 117.536 115.700 -0.047 0.000 2.629 223 S HA 0.259 4.728 4.470 -0.001 0.000 0.302 223 S C 1.495 176.074 174.600 -0.035 0.000 1.244 223 S CA 1.063 59.240 58.200 -0.039 0.000 1.098 223 S CB -1.577 61.605 63.200 -0.030 0.000 0.858 223 S HN 0.903 nan 8.310 nan 0.000 0.502 224 G N 3.372 112.149 108.800 -0.039 0.000 2.143 224 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.248 224 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.248 224 G C 0.370 175.249 174.900 -0.034 0.000 0.991 224 G CA 0.425 45.504 45.100 -0.035 0.000 0.689 224 G HN 1.544 nan 8.290 nan 0.000 0.522 225 S N 0.271 115.944 115.700 -0.046 0.000 2.815 225 S HA 0.467 4.937 4.470 -0.001 0.000 0.254 225 S C 0.828 175.395 174.600 -0.054 0.000 1.197 225 S CA 0.576 58.749 58.200 -0.046 0.000 1.216 225 S CB 0.077 63.230 63.200 -0.079 0.000 0.871 225 S HN 0.610 nan 8.310 nan 0.000 0.473 226 T N 0.890 115.415 114.554 -0.048 0.000 2.816 226 T HA 0.641 4.991 4.350 -0.001 0.000 0.282 226 T C 1.454 176.126 174.700 -0.046 0.000 0.993 226 T CA -0.110 61.957 62.100 -0.054 0.000 0.994 226 T CB 0.503 69.337 68.868 -0.057 0.000 1.025 226 T HN 0.715 nan 8.240 nan 0.000 0.529 227 G N 2.268 111.035 108.800 -0.055 0.000 2.665 227 G HA2 -0.442 3.517 3.960 -0.001 0.000 0.326 227 G HA3 -0.442 3.517 3.960 -0.001 0.000 0.326 227 G C 1.008 175.896 174.900 -0.019 0.000 1.231 227 G CA 1.104 46.171 45.100 -0.056 0.000 0.992 227 G HN 1.015 nan 8.290 nan 0.000 0.549 228 R N 0.762 121.260 120.500 -0.004 0.000 2.303 228 R HA 0.191 4.531 4.340 -0.001 0.000 0.225 228 R C 2.253 178.588 176.300 0.058 0.000 1.114 228 R CA 1.943 58.069 56.100 0.043 0.000 1.007 228 R CB -0.425 29.907 30.300 0.054 0.000 0.861 228 R HN 0.476 nan 8.270 nan 0.000 0.471 229 L N 0.801 122.052 121.223 0.046 0.000 2.607 229 L HA 0.236 4.575 4.340 -0.001 0.000 0.228 229 L C 0.510 177.424 176.870 0.073 0.000 1.123 229 L CA -0.076 54.822 54.840 0.097 0.000 0.890 229 L CB -0.152 41.954 42.059 0.079 0.000 1.103 229 L HN 0.218 nan 8.230 nan 0.000 0.468 230 L N 0.622 121.856 121.223 0.018 0.000 4.436 230 L HA -0.348 3.991 4.340 -0.001 0.000 0.436 230 L C 1.260 178.047 176.870 -0.139 0.000 1.128 230 L CA 0.696 55.513 54.840 -0.040 0.000 0.973 230 L CB -1.963 40.092 42.059 -0.005 0.000 1.899 230 L HN 0.581 nan 8.230 nan 0.000 1.002 231 G N -1.477 107.234 108.800 -0.147 0.000 2.148 231 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.254 231 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.254 231 G C 0.579 175.249 174.900 -0.382 0.000 0.981 231 G CA 0.435 45.400 45.100 -0.225 0.000 0.670 231 G HN 0.396 nan 8.290 nan 0.000 0.528 232 L N -2.048 118.904 121.223 -0.451 0.000 2.547 232 L HA 0.480 4.819 4.340 -0.001 0.000 0.218 232 L C 0.656 176.997 176.870 -0.883 0.000 1.048 232 L CA 0.186 54.528 54.840 -0.830 0.000 0.859 232 L CB 0.202 41.585 42.059 -1.127 0.000 1.128 232 L HN 0.136 nan 8.230 nan 0.000 0.483 233 F N 0.062 119.938 119.950 -0.124 0.000 2.508 233 F HA 0.387 4.914 4.527 -0.001 0.000 0.325 233 F C -1.599 174.160 175.800 -0.069 0.000 1.090 233 F CA -2.219 55.732 58.000 -0.081 0.000 0.945 233 F CB 0.593 39.559 39.000 -0.057 0.000 1.156 233 F HN -0.276 nan 8.300 nan 0.000 0.463 234 P HA -0.015 nan 4.420 nan 0.000 0.229 234 P C -0.840 176.491 177.300 0.053 0.000 1.160 234 P CA 1.027 64.155 63.100 0.047 0.000 0.777 234 P CB 0.140 31.858 31.700 0.031 0.000 0.814 235 D N -2.862 117.587 120.400 0.083 0.000 2.710 235 D HA 0.404 5.044 4.640 -0.001 0.000 0.276 235 D C -0.702 175.608 176.300 0.017 0.000 1.267 235 D CA -0.905 53.119 54.000 0.040 0.000 0.772 235 D CB 0.057 40.869 40.800 0.019 0.000 1.299 235 D HN -0.183 nan 8.370 nan 0.000 0.421 236 A N 0.401 123.212 122.820 -0.015 0.000 2.532 236 A HA 0.281 4.600 4.320 -0.001 0.000 0.273 236 A C -0.047 177.497 177.584 -0.067 0.000 1.342 236 A CA -0.364 51.638 52.037 -0.058 0.000 0.929 236 A CB -1.258 17.719 19.000 -0.039 0.000 1.051 236 A HN 0.468 nan 8.150 nan 0.000 0.521 237 N N 0.000 118.669 118.700 -0.052 0.000 1.763 237 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 237 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 237 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667