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 1tde_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTTKHSKLLI LGSGPAGYTA AVYAARANLQ PVLITGMEKG GQLTTTTEVE DATA SEQUENCE NWPGDPNDLT GPLLMERMHE HATKFETEII FDHINKVDLQ NRPFRLNGDN DATA SEQUENCE GEYTCDALII ATGASARYLG LPSEEAFKGR GVSACATCDG FFYRNQKVAV DATA SEQUENCE IGGGNTAVEE ALYLSNIASE VHLIHRRDGF RAEKILIKRL MDKVENGNII DATA SEQUENCE LHTNRTLEEV TGDQMGVTGV RLRDTQNSDN IESLDVAGLF VAIGHSPNTA DATA SEQUENCE IFEGQLELEN GYIKVQSGIH GNATQTSIPG VFAAGDVMDH IYRQAITSAG DATA SEQUENCE TGCMAALDAE RYLDGL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.877 174.900 -0.038 0.000 0.946 1 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 2 T N 2.512 117.032 114.554 -0.057 0.000 2.913 2 T HA 0.195 nan 4.350 nan 0.000 0.287 2 T C -0.451 174.180 174.700 -0.114 0.000 1.008 2 T CA 0.144 62.203 62.100 -0.068 0.000 1.067 2 T CB 1.192 70.023 68.868 -0.061 0.000 0.996 2 T HN 0.218 8.423 8.240 -0.059 0.000 0.513 3 T N 4.784 119.287 114.554 -0.085 0.000 2.985 3 T HA 0.267 nan 4.350 nan 0.000 0.315 3 T C -1.733 172.946 174.700 -0.034 0.000 1.001 3 T CA -0.238 61.808 62.100 -0.089 0.000 1.016 3 T CB 0.694 69.540 68.868 -0.037 0.000 0.993 3 T HN 0.139 8.349 8.240 -0.050 0.000 0.454 4 K N 6.830 127.200 120.400 -0.051 0.000 2.211 4 K HA 0.344 nan 4.320 nan 0.000 0.275 4 K C -1.436 175.260 176.600 0.159 0.000 1.024 4 K CA -0.956 55.370 56.287 0.065 0.000 0.887 4 K CB 2.275 34.830 32.500 0.091 0.000 1.084 4 K HN 0.232 8.370 8.250 -0.187 0.000 0.463 5 H N 5.132 124.245 119.070 0.072 0.000 2.479 5 H HA 0.478 nan 4.556 nan 0.000 0.335 5 H C -1.310 174.074 175.328 0.094 0.000 1.142 5 H CA -0.706 55.392 56.048 0.084 0.000 1.234 5 H CB 1.370 31.164 29.762 0.052 0.000 1.503 5 H HN 0.245 8.652 8.280 0.213 0.000 0.510 6 S N 4.117 119.500 115.700 -0.529 0.000 2.546 6 S HA 0.258 nan 4.470 nan 0.000 0.274 6 S C -1.228 173.108 174.600 -0.441 0.000 1.121 6 S CA -2.035 55.979 58.200 -0.310 0.000 0.887 6 S CB 1.545 64.687 63.200 -0.096 0.000 1.094 6 S HN 0.225 8.037 8.310 -0.831 0.000 0.474 7 K N 5.014 125.313 120.400 -0.168 0.000 2.057 7 K HA -0.126 nan 4.320 nan 0.000 0.206 7 K C -1.109 175.498 176.600 0.011 0.000 1.050 7 K CA 3.141 59.402 56.287 -0.044 0.000 0.935 7 K CB 0.634 33.151 32.500 0.029 0.000 0.715 7 K HN 0.579 8.778 8.250 -0.085 0.000 0.439 8 L N -4.370 116.859 121.223 0.010 0.000 2.409 8 L HA 0.493 nan 4.340 nan 0.000 0.272 8 L C -2.622 174.258 176.870 0.017 0.000 0.980 8 L CA -0.979 53.888 54.840 0.045 0.000 0.826 8 L CB 2.826 44.913 42.059 0.047 0.000 1.268 8 L HN -0.860 7.364 8.230 -0.010 0.000 0.407 9 L N 7.016 128.258 121.223 0.033 0.000 2.362 9 L HA 0.850 nan 4.340 nan 0.000 0.275 9 L C -2.354 174.509 176.870 -0.012 0.000 0.998 9 L CA -1.348 53.490 54.840 -0.003 0.000 0.820 9 L CB 4.226 46.290 42.059 0.009 0.000 1.270 9 L HN 0.261 8.535 8.230 0.073 0.000 0.415 10 I N 5.586 126.125 120.570 -0.053 0.000 2.433 10 I HA 0.544 nan 4.170 nan 0.000 0.292 10 I C -1.867 174.188 176.117 -0.103 0.000 1.001 10 I CA -1.184 60.077 61.300 -0.064 0.000 1.119 10 I CB 2.918 40.877 38.000 -0.067 0.000 1.289 10 I HN 0.809 8.975 8.210 -0.074 0.000 0.438 11 L N 7.128 128.299 121.223 -0.086 0.000 2.276 11 L HA 0.651 nan 4.340 nan 0.000 0.286 11 L C -1.257 175.557 176.870 -0.093 0.000 1.024 11 L CA -1.446 53.338 54.840 -0.094 0.000 0.826 11 L CB -0.143 41.892 42.059 -0.040 0.000 1.211 11 L HN 0.631 8.824 8.230 -0.063 0.000 0.422 12 G N 5.166 113.888 108.800 -0.130 0.000 2.764 12 G HA2 -0.122 nan 3.960 nan 0.000 0.678 12 G HA3 -0.122 nan 3.960 nan 0.000 0.678 12 G C -1.837 172.919 174.900 -0.240 0.000 1.341 12 G CA -0.031 44.992 45.100 -0.128 0.000 0.836 12 G HN 0.560 8.757 8.290 -0.155 0.000 0.632 13 S N 3.203 118.752 115.700 -0.251 0.000 2.581 13 S HA 0.215 nan 4.470 nan 0.000 0.245 13 S C -0.197 174.238 174.600 -0.275 0.000 1.115 13 S CA -0.803 57.091 58.200 -0.510 0.000 1.093 13 S CB 0.834 63.802 63.200 -0.386 0.000 0.853 13 S HN -0.094 8.131 8.310 -0.141 0.000 0.479 14 G N 1.370 110.098 108.800 -0.121 0.000 2.532 14 G HA2 0.380 nan 3.960 nan 0.000 0.291 14 G HA3 0.380 nan 3.960 nan 0.000 0.291 14 G C -1.656 173.298 174.900 0.090 0.000 1.349 14 G CA -2.032 43.088 45.100 0.032 0.000 1.038 14 G HN -0.389 7.760 8.290 -0.132 0.062 0.518 15 P HA -0.223 nan 4.420 nan 0.000 0.218 15 P C 0.976 178.356 177.300 0.134 0.000 1.148 15 P CA 2.729 65.914 63.100 0.142 0.000 0.822 15 P CB -0.152 31.615 31.700 0.112 0.000 0.784 16 A N -1.797 121.071 122.820 0.081 0.000 1.872 16 A HA -0.208 nan 4.320 nan 0.000 0.214 16 A C 2.302 179.897 177.584 0.018 0.000 1.187 16 A CA 2.875 54.941 52.037 0.050 0.000 0.614 16 A CB -0.885 18.133 19.000 0.029 0.000 0.826 16 A HN 0.143 8.318 8.150 0.071 0.018 0.442 17 G N -0.954 107.823 108.800 -0.039 0.000 2.421 17 G HA2 -0.286 nan 3.960 nan 0.000 0.216 17 G HA3 -0.286 nan 3.960 nan 0.000 0.216 17 G C 1.576 176.422 174.900 -0.089 0.000 1.171 17 G CA 2.080 47.111 45.100 -0.116 0.000 0.775 17 G HN -0.009 8.255 8.290 -0.043 0.000 0.543 18 Y N 1.009 121.323 120.300 0.023 0.000 2.242 18 Y HA -0.232 nan 4.550 nan 0.000 0.291 18 Y C 2.710 178.624 175.900 0.022 0.000 1.137 18 Y CA 2.802 60.916 58.100 0.023 0.000 1.181 18 Y CB -0.417 38.064 38.460 0.035 0.000 0.989 18 Y HN -0.233 8.025 8.280 -0.036 0.000 0.527 19 T N 1.863 116.539 114.554 0.203 0.000 2.821 19 T HA -0.343 nan 4.350 nan 0.000 0.267 19 T C 1.528 176.328 174.700 0.166 0.000 1.046 19 T CA 4.787 66.993 62.100 0.177 0.000 1.139 19 T CB -0.709 68.262 68.868 0.170 0.000 0.871 19 T HN -0.280 8.076 8.240 0.194 0.000 0.454 20 A N 0.433 123.305 122.820 0.087 0.000 1.969 20 A HA -0.221 nan 4.320 nan 0.000 0.218 20 A C 1.441 179.061 177.584 0.061 0.000 1.169 20 A CA 2.943 55.010 52.037 0.049 0.000 0.635 20 A CB -0.852 18.145 19.000 -0.005 0.000 0.810 20 A HN -0.196 7.995 8.150 0.069 0.000 0.445 21 A N -2.103 120.754 122.820 0.061 0.000 1.898 21 A HA -0.221 nan 4.320 nan 0.000 0.216 21 A C 1.885 179.489 177.584 0.035 0.000 1.181 21 A CA 3.128 55.198 52.037 0.056 0.000 0.620 21 A CB -0.451 18.607 19.000 0.095 0.000 0.819 21 A HN -0.234 7.863 8.150 0.071 0.095 0.442 22 V N -4.257 115.658 119.914 0.002 0.000 2.548 22 V HA -0.297 nan 4.120 nan 0.000 0.249 22 V C 1.548 177.465 176.094 -0.294 0.000 1.055 22 V CA 3.204 65.397 62.300 -0.178 0.000 1.065 22 V CB -1.330 30.246 31.823 -0.410 0.000 0.681 22 V HN -0.311 7.824 8.190 0.050 0.085 0.462 23 Y N 0.706 120.906 120.300 -0.166 0.000 2.314 23 Y HA -0.371 nan 4.550 nan 0.000 0.293 23 Y C 1.657 177.478 175.900 -0.131 0.000 1.129 23 Y CA 4.146 62.152 58.100 -0.156 0.000 1.201 23 Y CB -0.330 38.059 38.460 -0.117 0.000 0.999 23 Y HN -0.227 8.158 8.280 0.175 0.000 0.541 24 A N -2.125 120.717 122.820 0.036 0.000 1.929 24 A HA -0.286 nan 4.320 nan 0.000 0.216 24 A C 1.500 179.067 177.584 -0.028 0.000 1.176 24 A CA 2.423 54.461 52.037 0.002 0.000 0.628 24 A CB -0.627 18.378 19.000 0.008 0.000 0.816 24 A HN -0.088 8.095 8.150 0.055 0.000 0.444 25 A N -1.740 121.053 122.820 -0.046 0.000 1.898 25 A HA -0.238 nan 4.320 nan 0.000 0.216 25 A C 2.437 179.960 177.584 -0.101 0.000 1.181 25 A CA 2.811 54.832 52.037 -0.028 0.000 0.620 25 A CB -0.562 18.464 19.000 0.044 0.000 0.819 25 A HN -0.031 8.090 8.150 -0.048 0.000 0.442 26 R N -2.533 117.802 120.500 -0.276 0.000 2.323 26 R HA -0.136 nan 4.340 nan 0.000 0.198 26 R C 0.083 176.284 176.300 -0.165 0.000 0.988 26 R CA 1.518 57.422 56.100 -0.326 0.000 1.041 26 R CB -0.204 29.752 30.300 -0.574 0.000 0.926 26 R HN -0.131 7.941 8.270 -0.330 0.000 0.476 27 A N -2.256 120.507 122.820 -0.096 0.000 2.387 27 A HA 0.113 nan 4.320 nan 0.000 0.234 27 A C -0.494 177.078 177.584 -0.020 0.000 1.253 27 A CA -0.698 51.312 52.037 -0.044 0.000 0.894 27 A CB 0.185 19.174 19.000 -0.019 0.000 0.963 27 A HN -0.526 7.367 8.150 -0.094 0.200 0.508 28 N N -3.273 115.417 118.700 -0.017 0.000 2.747 28 N HA -0.357 nan 4.740 nan 0.000 0.249 28 N C 0.090 175.608 175.510 0.014 0.000 1.107 28 N CA 0.962 54.016 53.050 0.007 0.000 0.707 28 N CB -1.265 37.227 38.487 0.009 0.000 1.054 28 N HN -0.422 7.751 8.380 -0.034 0.188 0.555 29 L N -3.894 117.336 121.223 0.011 0.000 2.567 29 L HA -0.019 nan 4.340 nan 0.000 0.225 29 L C -0.943 175.941 176.870 0.024 0.000 1.119 29 L CA -0.188 54.663 54.840 0.019 0.000 0.871 29 L CB 0.274 42.342 42.059 0.016 0.000 1.036 29 L HN -0.583 7.629 8.230 0.003 0.019 0.459 30 Q N -5.054 114.762 119.800 0.028 0.000 2.453 30 Q HA -0.265 nan 4.340 nan 0.000 0.350 30 Q C -2.358 173.658 176.000 0.027 0.000 1.447 30 Q CA -0.718 55.105 55.803 0.034 0.000 0.968 30 Q CB -1.683 27.076 28.738 0.035 0.000 1.175 30 Q HN 0.095 8.329 8.270 0.027 0.053 0.354 31 P HA 0.188 nan 4.420 nan 0.000 0.275 31 P C -2.062 175.242 177.300 0.006 0.000 1.228 31 P CA -0.478 62.629 63.100 0.013 0.000 0.786 31 P CB 0.873 32.580 31.700 0.012 0.000 0.927 32 V N 1.288 121.196 119.914 -0.010 0.000 2.398 32 V HA 0.599 nan 4.120 nan 0.000 0.286 32 V C -1.467 174.586 176.094 -0.068 0.000 1.026 32 V CA -0.975 61.309 62.300 -0.027 0.000 0.868 32 V CB 1.130 32.944 31.823 -0.015 0.000 0.982 32 V HN 0.001 8.184 8.190 -0.011 0.000 0.443 33 L N 7.300 128.468 121.223 -0.092 0.000 2.322 33 L HA 0.905 nan 4.340 nan 0.000 0.281 33 L C -2.027 174.724 176.870 -0.199 0.000 1.014 33 L CA -1.599 53.157 54.840 -0.140 0.000 0.815 33 L CB 3.413 45.391 42.059 -0.135 0.000 1.247 33 L HN 0.718 8.903 8.230 -0.074 0.000 0.421 34 I N 5.878 126.312 120.570 -0.227 0.000 2.321 34 I HA 0.396 nan 4.170 nan 0.000 0.291 34 I C 0.145 176.139 176.117 -0.204 0.000 0.998 34 I CA -0.453 60.697 61.300 -0.250 0.000 1.227 34 I CB 1.086 38.892 38.000 -0.323 0.000 1.368 34 I HN 0.954 9.040 8.210 -0.208 0.000 0.466 35 T N 4.750 119.183 114.554 -0.202 0.000 2.867 35 T HA -0.065 nan 4.350 nan 0.000 0.268 35 T C 1.303 175.985 174.700 -0.030 0.000 1.057 35 T CA 1.599 63.613 62.100 -0.143 0.000 1.136 35 T CB 0.213 68.996 68.868 -0.141 0.000 0.874 35 T HN 0.829 8.925 8.240 -0.239 0.000 0.466 36 G N 1.319 110.139 108.800 0.033 0.000 2.782 36 G HA2 -0.443 nan 3.960 nan 0.000 0.228 36 G HA3 -0.443 nan 3.960 nan 0.000 0.228 36 G C -0.462 174.568 174.900 0.216 0.000 1.372 36 G CA -0.069 45.135 45.100 0.173 0.000 0.862 36 G HN -0.277 8.015 8.290 0.003 0.000 0.547 37 M N 0.440 120.189 119.600 0.248 0.000 2.175 37 M HA -0.327 nan 4.480 nan 0.000 0.264 37 M C 1.075 177.428 176.300 0.088 0.000 1.063 37 M CA 3.149 58.500 55.300 0.085 0.000 1.119 37 M CB 0.488 33.055 32.600 -0.055 0.000 1.377 37 M HN -0.127 8.435 8.290 0.454 0.000 0.415 38 E N 0.671 120.930 120.200 0.097 0.000 1.998 38 E HA 0.045 nan 4.350 nan 0.000 0.257 38 E C -1.234 175.420 176.600 0.091 0.000 1.038 38 E CA -1.405 55.045 56.400 0.084 0.000 0.869 38 E CB -0.617 29.131 29.700 0.080 0.000 1.135 38 E HN -0.081 8.351 8.360 0.120 0.000 0.430 39 K N 7.279 127.745 120.400 0.110 0.000 2.363 39 K HA -0.236 nan 4.320 nan 0.000 0.289 39 K C -0.003 176.673 176.600 0.128 0.000 1.063 39 K CA 0.842 57.209 56.287 0.133 0.000 0.967 39 K CB -0.650 31.974 32.500 0.206 0.000 0.987 39 K HN 0.010 8.325 8.250 0.109 0.000 0.473 40 G N 2.747 111.634 108.800 0.147 0.000 2.201 40 G HA2 -0.267 nan 3.960 nan 0.000 0.212 40 G HA3 -0.267 nan 3.960 nan 0.000 0.212 40 G C -0.242 174.734 174.900 0.127 0.000 0.994 40 G CA -0.610 44.601 45.100 0.185 0.000 0.644 40 G HN 0.367 8.724 8.290 0.111 0.000 0.508 41 G N 0.062 108.916 108.800 0.090 0.000 2.698 41 G HA2 -0.440 nan 3.960 nan 0.000 0.233 41 G HA3 -0.440 nan 3.960 nan 0.000 0.233 41 G C -0.065 174.889 174.900 0.090 0.000 1.352 41 G CA -0.230 44.919 45.100 0.081 0.000 0.879 41 G HN -0.247 7.918 8.290 0.085 0.176 0.567 42 Q N 1.434 121.293 119.800 0.098 0.000 2.234 42 Q HA -0.290 nan 4.340 nan 0.000 0.206 42 Q C 2.363 178.429 176.000 0.110 0.000 0.980 42 Q CA 2.886 58.757 55.803 0.114 0.000 0.869 42 Q CB -0.215 28.602 28.738 0.132 0.000 0.912 42 Q HN 0.391 8.718 8.270 0.095 0.000 0.436 43 L N -1.792 119.488 121.223 0.095 0.000 2.275 43 L HA -0.127 nan 4.340 nan 0.000 0.215 43 L C 1.635 178.546 176.870 0.069 0.000 1.119 43 L CA 1.983 56.872 54.840 0.082 0.000 0.790 43 L CB -0.489 41.603 42.059 0.054 0.000 0.919 43 L HN 0.066 8.316 8.230 0.090 0.034 0.443 44 T N -5.651 108.943 114.554 0.066 0.000 3.163 44 T HA -0.087 nan 4.350 nan 0.000 0.260 44 T C 0.846 175.576 174.700 0.050 0.000 1.156 44 T CA 2.326 64.457 62.100 0.052 0.000 1.072 44 T CB -0.550 68.349 68.868 0.052 0.000 0.937 44 T HN -0.304 7.952 8.240 0.074 0.028 0.528 45 T N -2.952 111.643 114.554 0.068 0.000 3.086 45 T HA 0.156 nan 4.350 nan 0.000 0.250 45 T C -0.126 174.617 174.700 0.071 0.000 1.074 45 T CA -0.203 61.934 62.100 0.062 0.000 0.988 45 T CB 0.170 69.090 68.868 0.087 0.000 0.988 45 T HN -0.284 7.827 8.240 0.083 0.179 0.530 46 T N 2.116 116.719 114.554 0.082 0.000 2.926 46 T HA 0.343 nan 4.350 nan 0.000 0.289 46 T C -0.354 174.390 174.700 0.074 0.000 1.054 46 T CA -1.319 60.840 62.100 0.098 0.000 1.015 46 T CB 1.592 70.543 68.868 0.139 0.000 1.167 46 T HN -0.589 7.634 8.240 0.077 0.063 0.526 47 T N 0.050 114.650 114.554 0.077 0.000 2.923 47 T HA 0.190 nan 4.350 nan 0.000 0.180 47 T C -0.667 174.074 174.700 0.069 0.000 0.706 47 T CA 0.017 62.146 62.100 0.048 0.000 2.161 47 T CB 0.874 69.750 68.868 0.013 0.000 2.518 47 T HN 0.149 8.447 8.240 0.097 0.000 0.399 48 E N 1.545 121.783 120.200 0.063 0.000 2.360 48 E HA 0.244 nan 4.350 nan 0.000 0.269 48 E C -0.359 176.389 176.600 0.247 0.000 1.022 48 E CA 0.695 57.167 56.400 0.120 0.000 0.887 48 E CB 0.318 30.058 29.700 0.066 0.000 0.990 48 E HN 0.032 8.396 8.360 0.007 0.000 0.426 49 V N 5.363 125.409 119.914 0.219 0.000 2.378 49 V HA 0.166 nan 4.120 nan 0.000 0.288 49 V C -1.301 174.941 176.094 0.247 0.000 1.016 49 V CA -0.846 61.597 62.300 0.238 0.000 0.840 49 V CB 0.980 32.907 31.823 0.173 0.000 0.994 49 V HN 0.370 8.545 8.190 0.167 0.115 0.431 50 E N 4.329 124.679 120.200 0.251 0.000 2.887 50 E HA 0.226 nan 4.350 nan 0.000 0.206 50 E C -1.087 175.590 176.600 0.129 0.000 0.983 50 E CA -0.236 56.282 56.400 0.197 0.000 1.141 50 E CB 0.045 29.877 29.700 0.219 0.000 1.061 50 E HN 0.315 8.828 8.360 0.254 0.000 0.468 51 N N -1.526 117.264 118.700 0.150 0.000 2.241 51 N HA -0.014 nan 4.740 nan 0.000 0.238 51 N C -1.263 174.339 175.510 0.154 0.000 1.244 51 N CA -0.697 52.412 53.050 0.099 0.000 0.880 51 N CB -0.269 38.253 38.487 0.058 0.000 1.179 51 N HN -0.184 8.314 8.380 0.197 0.000 0.513 52 W N 2.476 123.801 121.300 0.041 0.000 2.387 52 W HA 0.191 nan 4.660 nan 0.000 0.310 52 W C -2.249 174.288 176.519 0.030 0.000 1.181 52 W CA -2.984 54.385 57.345 0.040 0.000 1.333 52 W CB 0.905 30.398 29.460 0.056 0.000 1.286 52 W HN -0.295 8.094 8.180 0.349 0.000 0.455 53 P HA -0.110 nan 4.420 nan 0.000 0.267 53 P C -0.604 176.543 177.300 -0.255 0.000 1.209 53 P CA 1.078 63.993 63.100 -0.308 0.000 0.763 53 P CB 0.122 31.616 31.700 -0.343 0.000 0.816 54 G N 4.368 113.118 108.800 -0.083 0.000 2.157 54 G HA2 -0.293 nan 3.960 nan 0.000 0.239 54 G HA3 -0.293 nan 3.960 nan 0.000 0.239 54 G C -0.781 174.166 174.900 0.079 0.000 0.982 54 G CA -0.332 44.760 45.100 -0.013 0.000 0.650 54 G HN 0.296 8.551 8.290 -0.059 0.000 0.527 55 D N 1.585 122.065 120.400 0.133 0.000 2.502 55 D HA 0.498 nan 4.640 nan 0.000 0.301 55 D C -1.248 175.136 176.300 0.139 0.000 1.202 55 D CA -1.920 52.189 54.000 0.181 0.000 0.878 55 D CB 1.374 42.364 40.800 0.317 0.000 1.062 55 D HN -0.559 7.826 8.370 0.105 0.048 0.499 56 P HA -0.071 nan 4.420 nan 0.000 0.216 56 P C -0.830 176.529 177.300 0.099 0.000 1.150 56 P CA 0.867 64.019 63.100 0.085 0.000 0.837 56 P CB 0.434 32.171 31.700 0.061 0.000 0.786 57 N N -0.936 117.819 118.700 0.093 0.000 2.321 57 N HA 0.051 nan 4.740 nan 0.000 0.290 57 N C -0.982 174.578 175.510 0.084 0.000 1.212 57 N CA -0.579 52.524 53.050 0.088 0.000 0.767 57 N CB 2.919 41.447 38.487 0.069 0.000 1.494 57 N HN -0.194 8.238 8.380 0.087 0.000 0.479 58 D N -3.306 117.140 120.400 0.077 0.000 2.983 58 D HA -0.324 nan 4.640 nan 0.000 0.225 58 D C -0.976 175.362 176.300 0.062 0.000 1.174 58 D CA 1.094 55.131 54.000 0.061 0.000 0.831 58 D CB -0.225 40.602 40.800 0.046 0.000 1.104 58 D HN 0.230 8.648 8.370 0.081 0.000 0.421 59 L N -0.517 120.756 121.223 0.085 0.000 2.307 59 L HA 0.357 nan 4.340 nan 0.000 0.282 59 L C -1.566 175.347 176.870 0.072 0.000 1.051 59 L CA -0.406 54.479 54.840 0.075 0.000 0.804 59 L CB 2.143 44.263 42.059 0.101 0.000 1.197 59 L HN -0.362 7.899 8.230 0.105 0.032 0.431 60 T N 1.153 115.732 114.554 0.042 0.000 2.924 60 T HA 0.488 nan 4.350 nan 0.000 0.291 60 T C 0.717 175.429 174.700 0.020 0.000 1.045 60 T CA -1.877 60.248 62.100 0.042 0.000 1.015 60 T CB 3.438 72.322 68.868 0.028 0.000 1.103 60 T HN 0.077 8.332 8.240 0.025 0.000 0.496 61 G N 0.895 109.716 108.800 0.034 0.000 2.491 61 G HA2 -0.210 nan 3.960 nan 0.000 0.218 61 G HA3 -0.210 nan 3.960 nan 0.000 0.218 61 G C -1.096 173.802 174.900 -0.002 0.000 1.180 61 G CA 3.097 48.208 45.100 0.019 0.000 0.774 61 G HN 0.255 8.579 8.290 0.056 0.000 0.562 62 P HA -0.235 nan 4.420 nan 0.000 0.216 62 P C 1.093 178.384 177.300 -0.016 0.000 1.153 62 P CA 2.801 65.902 63.100 0.002 0.000 0.858 62 P CB -0.290 31.413 31.700 0.006 0.000 0.789 63 L N -3.640 117.570 121.223 -0.020 0.000 2.093 63 L HA -0.308 nan 4.340 nan 0.000 0.208 63 L C 2.235 179.067 176.870 -0.063 0.000 1.085 63 L CA 2.849 57.671 54.840 -0.030 0.000 0.755 63 L CB -0.463 41.587 42.059 -0.016 0.000 0.904 63 L HN -0.753 7.388 8.230 -0.011 0.083 0.435 64 L N -0.353 120.807 121.223 -0.105 0.000 2.017 64 L HA -0.411 nan 4.340 nan 0.000 0.208 64 L C 2.174 178.940 176.870 -0.174 0.000 1.073 64 L CA 3.279 57.994 54.840 -0.208 0.000 0.745 64 L CB -0.029 41.819 42.059 -0.353 0.000 0.894 64 L HN -0.257 7.923 8.230 -0.085 0.000 0.432 65 M N -3.374 116.164 119.600 -0.104 0.000 2.296 65 M HA -0.285 nan 4.480 nan 0.000 0.265 65 M C 2.802 179.056 176.300 -0.076 0.000 1.064 65 M CA 1.092 56.359 55.300 -0.055 0.000 1.109 65 M CB -1.927 30.695 32.600 0.036 0.000 1.396 65 M HN -0.438 7.804 8.290 -0.081 0.000 0.430 66 E N 0.400 120.568 120.200 -0.052 0.000 2.072 66 E HA -0.282 nan 4.350 nan 0.000 0.191 66 E C 2.670 179.248 176.600 -0.036 0.000 0.985 66 E CA 3.124 59.506 56.400 -0.029 0.000 0.801 66 E CB -0.313 29.376 29.700 -0.018 0.000 0.750 66 E HN -0.204 8.015 8.360 -0.049 0.112 0.452 67 R N -1.360 119.102 120.500 -0.064 0.000 2.092 67 R HA -0.246 nan 4.340 nan 0.000 0.231 67 R C 2.866 179.121 176.300 -0.075 0.000 1.119 67 R CA 3.078 59.143 56.100 -0.058 0.000 0.970 67 R CB -0.047 30.223 30.300 -0.050 0.000 0.864 67 R HN -0.411 7.816 8.270 -0.071 0.000 0.440 68 M N -1.987 117.516 119.600 -0.161 0.000 2.175 68 M HA -0.308 nan 4.480 nan 0.000 0.264 68 M C 1.984 177.937 176.300 -0.579 0.000 1.063 68 M CA 3.804 58.949 55.300 -0.259 0.000 1.119 68 M CB -0.310 32.121 32.600 -0.281 0.000 1.377 68 M HN -0.030 8.074 8.290 -0.171 0.083 0.415 69 H N 0.577 119.182 119.070 -0.775 0.000 2.357 69 H HA -0.320 nan 4.556 nan 0.000 0.301 69 H C 2.065 177.259 175.328 -0.223 0.000 1.082 69 H CA 4.603 60.253 56.048 -0.663 0.000 1.342 69 H CB 0.207 29.774 29.762 -0.326 0.000 1.389 69 H HN -0.282 7.755 8.280 -0.404 0.000 0.511 70 E N -1.245 118.857 120.200 -0.164 0.000 2.077 70 E HA -0.454 nan 4.350 nan 0.000 0.193 70 E C 2.209 178.761 176.600 -0.080 0.000 0.989 70 E CA 3.109 59.439 56.400 -0.116 0.000 0.800 70 E CB -0.193 29.476 29.700 -0.051 0.000 0.746 70 E HN -0.352 7.886 8.360 -0.077 0.076 0.452 71 H N 0.222 119.219 119.070 -0.121 0.000 2.321 71 H HA -0.296 nan 4.556 nan 0.000 0.300 71 H C 1.817 177.180 175.328 0.059 0.000 1.087 71 H CA 2.462 58.506 56.048 -0.006 0.000 1.319 71 H CB 0.463 30.245 29.762 0.032 0.000 1.379 71 H HN -0.426 7.770 8.280 0.023 0.098 0.501 72 A N -2.777 120.101 122.820 0.097 0.000 1.898 72 A HA -0.295 nan 4.320 nan 0.000 0.216 72 A C 1.941 179.555 177.584 0.050 0.000 1.181 72 A CA 3.168 55.267 52.037 0.104 0.000 0.620 72 A CB -0.513 18.572 19.000 0.142 0.000 0.819 72 A HN -0.254 7.877 8.150 -0.030 0.000 0.442 73 T N -3.521 110.967 114.554 -0.110 0.000 2.951 73 T HA -0.251 nan 4.350 nan 0.000 0.268 73 T C 2.498 177.136 174.700 -0.103 0.000 1.073 73 T CA 2.946 64.973 62.100 -0.122 0.000 1.134 73 T CB -0.589 68.141 68.868 -0.230 0.000 0.884 73 T HN -0.285 7.823 8.240 -0.219 0.000 0.479 74 K N 2.342 122.654 120.400 -0.146 0.000 2.097 74 K HA -0.218 nan 4.320 nan 0.000 0.206 74 K C 0.809 177.120 176.600 -0.482 0.000 1.049 74 K CA 2.482 58.574 56.287 -0.326 0.000 0.933 74 K CB 0.055 32.289 32.500 -0.443 0.000 0.717 74 K HN -0.227 7.939 8.250 -0.101 0.024 0.442 75 F N -3.229 116.727 119.950 0.009 0.000 2.660 75 F HA 0.117 nan 4.527 nan 0.000 0.297 75 F C -1.544 174.253 175.800 -0.004 0.000 1.132 75 F CA -0.570 57.432 58.000 0.002 0.000 1.372 75 F CB -0.237 38.762 39.000 -0.001 0.000 1.003 75 F HN -0.867 7.444 8.300 0.043 0.015 0.524 76 E N -4.427 115.809 120.200 0.061 0.000 2.476 76 E HA -0.368 nan 4.350 nan 0.000 0.251 76 E C -0.363 176.272 176.600 0.058 0.000 1.130 76 E CA 0.732 57.158 56.400 0.044 0.000 0.736 76 E CB -2.049 27.677 29.700 0.042 0.000 1.298 76 E HN -0.454 7.688 8.360 -0.012 0.211 0.400 77 T N 0.840 115.433 114.554 0.065 0.000 2.888 77 T HA -0.070 nan 4.350 nan 0.000 0.301 77 T C -0.200 174.519 174.700 0.032 0.000 1.001 77 T CA 1.812 63.944 62.100 0.054 0.000 1.147 77 T CB 0.358 69.267 68.868 0.068 0.000 0.931 77 T HN -0.525 7.759 8.240 0.075 0.000 0.541 78 E N 6.746 126.962 120.200 0.026 0.000 2.129 78 E HA 0.111 nan 4.350 nan 0.000 0.283 78 E C -1.410 175.184 176.600 -0.010 0.000 1.080 78 E CA -0.699 55.714 56.400 0.022 0.000 0.867 78 E CB 0.992 30.710 29.700 0.031 0.000 1.056 78 E HN -0.076 8.300 8.360 0.027 0.000 0.404 79 I N 6.308 126.864 120.570 -0.023 0.000 2.321 79 I HA 0.367 nan 4.170 nan 0.000 0.291 79 I C -0.492 175.498 176.117 -0.212 0.000 0.998 79 I CA -1.043 60.180 61.300 -0.128 0.000 1.227 79 I CB 1.058 39.004 38.000 -0.090 0.000 1.368 79 I HN 0.155 8.373 8.210 0.013 0.000 0.466 80 I N 7.112 127.527 120.570 -0.257 0.000 2.433 80 I HA 0.238 nan 4.170 nan 0.000 0.292 80 I C -1.394 174.551 176.117 -0.288 0.000 1.001 80 I CA -1.299 59.907 61.300 -0.157 0.000 1.119 80 I CB 3.155 41.138 38.000 -0.029 0.000 1.289 80 I HN 0.782 8.842 8.210 -0.250 0.000 0.438 81 F N 6.151 126.138 119.950 0.062 0.000 2.368 81 F HA 0.123 nan 4.527 nan 0.000 0.362 81 F C -0.716 175.127 175.800 0.071 0.000 1.137 81 F CA 0.254 58.288 58.000 0.057 0.000 1.161 81 F CB 0.247 39.280 39.000 0.055 0.000 1.265 81 F HN 0.296 8.790 8.300 0.324 0.000 0.530 82 D N 2.847 123.347 120.400 0.166 0.000 2.692 82 D HA 0.147 nan 4.640 nan 0.000 0.290 82 D C -2.731 173.662 176.300 0.155 0.000 1.281 82 D CA -1.326 52.775 54.000 0.168 0.000 0.804 82 D CB 3.143 44.049 40.800 0.177 0.000 1.331 82 D HN 0.002 8.423 8.370 0.086 0.000 0.432 83 H N -0.946 118.155 119.070 0.053 0.000 2.771 83 H HA 0.329 nan 4.556 nan 0.000 0.361 83 H C -1.394 173.952 175.328 0.030 0.000 1.108 83 H CA -0.968 55.094 56.048 0.023 0.000 1.201 83 H CB 2.738 32.517 29.762 0.028 0.000 1.681 83 H HN 0.131 8.550 8.280 0.232 0.000 0.534 84 I N 3.605 124.026 120.570 -0.248 0.000 2.371 84 I HA -0.048 nan 4.170 nan 0.000 0.290 84 I C -0.329 175.702 176.117 -0.144 0.000 1.028 84 I CA -1.860 59.360 61.300 -0.133 0.000 1.345 84 I CB -0.227 37.684 38.000 -0.148 0.000 1.407 84 I HN 0.333 8.259 8.210 -0.474 0.000 0.501 85 N N 5.667 124.353 118.700 -0.023 0.000 2.227 85 N HA 0.109 nan 4.740 nan 0.000 0.196 85 N C -0.592 174.884 175.510 -0.055 0.000 1.142 85 N CA 0.149 53.189 53.050 -0.015 0.000 0.887 85 N CB 2.250 40.768 38.487 0.051 0.000 1.022 85 N HN 0.596 8.988 8.380 0.021 0.000 0.500 86 K N -0.743 119.626 120.400 -0.052 0.000 2.546 86 K HA 0.217 nan 4.320 nan 0.000 0.264 86 K C -2.895 173.684 176.600 -0.036 0.000 0.937 86 K CA 0.235 56.492 56.287 -0.050 0.000 0.833 86 K CB 3.582 36.076 32.500 -0.010 0.000 1.378 86 K HN -0.733 7.498 8.250 -0.031 0.000 0.432 87 V N 1.750 121.643 119.914 -0.035 0.000 2.888 87 V HA 0.493 nan 4.120 nan 0.000 0.309 87 V C -1.921 174.204 176.094 0.051 0.000 1.114 87 V CA -1.164 61.147 62.300 0.018 0.000 0.940 87 V CB 3.610 35.423 31.823 -0.016 0.000 1.021 87 V HN 0.302 8.464 8.190 -0.047 0.000 0.426 88 D N 6.307 126.764 120.400 0.095 0.000 2.469 88 D HA 0.325 nan 4.640 nan 0.000 0.251 88 D C -1.067 175.337 176.300 0.174 0.000 1.173 88 D CA -0.237 53.828 54.000 0.109 0.000 0.882 88 D CB 2.430 43.290 40.800 0.100 0.000 1.129 88 D HN 0.585 9.026 8.370 0.118 0.000 0.549 89 L N 4.801 126.108 121.223 0.140 0.000 2.857 89 L HA 0.414 nan 4.340 nan 0.000 0.249 89 L C -0.523 176.482 176.870 0.225 0.000 1.172 89 L CA -0.824 54.108 54.840 0.152 0.000 0.980 89 L CB 0.078 42.084 42.059 -0.088 0.000 1.299 89 L HN 0.420 9.014 8.230 0.099 -0.305 0.535 90 Q N -2.810 117.096 119.800 0.176 0.000 2.282 90 Q HA 0.024 nan 4.340 nan 0.000 0.206 90 Q C -0.403 175.674 176.000 0.127 0.000 0.878 90 Q CA -0.348 55.536 55.803 0.135 0.000 0.944 90 Q CB 0.767 29.553 28.738 0.081 0.000 1.100 90 Q HN -0.747 7.741 8.270 0.152 -0.126 0.509 91 N N -0.533 118.254 118.700 0.145 0.000 2.381 91 N HA 0.241 nan 4.740 nan 0.000 0.294 91 N C -1.966 173.560 175.510 0.026 0.000 1.216 91 N CA -0.519 52.578 53.050 0.077 0.000 0.803 91 N CB 2.654 41.177 38.487 0.059 0.000 1.372 91 N HN -0.379 8.075 8.380 0.194 0.043 0.500 92 R N -0.213 120.253 120.500 -0.056 0.000 2.494 92 R HA 0.378 nan 4.340 nan 0.000 0.305 92 R C -1.720 174.518 176.300 -0.105 0.000 0.959 92 R CA -2.662 53.331 56.100 -0.179 0.000 0.864 92 R CB 0.169 30.364 30.300 -0.176 0.000 1.159 92 R HN 0.192 8.445 8.270 -0.028 0.000 0.446 93 P HA 0.392 nan 4.420 nan 0.000 0.274 93 P C -1.432 175.810 177.300 -0.096 0.000 1.246 93 P CA -0.581 62.423 63.100 -0.159 0.000 0.795 93 P CB 0.743 32.479 31.700 0.060 0.000 1.006 94 F N -0.550 119.464 119.950 0.107 0.000 2.563 94 F HA -0.039 nan 4.527 nan 0.000 0.363 94 F C -0.205 175.657 175.800 0.103 0.000 1.123 94 F CA 0.909 58.961 58.000 0.087 0.000 1.307 94 F CB 0.358 39.401 39.000 0.071 0.000 1.115 94 F HN -0.234 7.684 8.300 -0.637 0.000 0.592 95 R N 0.480 121.145 120.500 0.275 0.000 2.437 95 R HA 0.764 nan 4.340 nan 0.000 0.310 95 R C -1.626 174.781 176.300 0.179 0.000 0.955 95 R CA -1.026 55.189 56.100 0.192 0.000 0.851 95 R CB 1.813 32.191 30.300 0.129 0.000 1.161 95 R HN 0.394 8.834 8.270 0.282 0.000 0.446 96 L N 3.554 124.894 121.223 0.196 0.000 2.381 96 L HA 0.470 nan 4.340 nan 0.000 0.274 96 L C -2.069 174.930 176.870 0.215 0.000 0.988 96 L CA -0.532 54.422 54.840 0.190 0.000 0.824 96 L CB 2.454 44.639 42.059 0.209 0.000 1.263 96 L HN 0.832 9.191 8.230 0.215 0.000 0.410 97 N N 3.513 122.294 118.700 0.135 0.000 2.425 97 N HA 0.534 nan 4.740 nan 0.000 0.268 97 N C -0.896 174.698 175.510 0.140 0.000 0.991 97 N CA -0.840 52.277 53.050 0.112 0.000 0.931 97 N CB 3.054 41.574 38.487 0.055 0.000 1.130 97 N HN 0.361 8.796 8.380 0.091 0.000 0.493 98 G N 4.001 112.928 108.800 0.212 0.000 2.753 98 G HA2 0.463 nan 3.960 nan 0.000 0.285 98 G HA3 0.463 nan 3.960 nan 0.000 0.285 98 G C -0.280 174.713 174.900 0.154 0.000 1.344 98 G CA -1.231 44.010 45.100 0.234 0.000 1.050 98 G HN 0.517 8.925 8.290 0.197 0.000 0.532 99 D N -0.915 119.580 120.400 0.160 0.000 2.194 99 D HA -0.069 nan 4.640 nan 0.000 0.204 99 D C 0.466 176.823 176.300 0.095 0.000 0.964 99 D CA 2.522 56.588 54.000 0.111 0.000 0.846 99 D CB 0.713 41.577 40.800 0.107 0.000 0.962 99 D HN -0.442 8.228 8.370 0.191 -0.186 0.490 100 N N -0.887 117.891 118.700 0.130 0.000 2.251 100 N HA -0.006 nan 4.740 nan 0.000 0.217 100 N C -1.177 174.353 175.510 0.032 0.000 1.124 100 N CA -0.298 52.810 53.050 0.098 0.000 0.843 100 N CB 0.746 39.320 38.487 0.144 0.000 1.024 100 N HN -0.539 8.420 8.380 0.188 -0.466 0.501 101 G N -0.997 107.785 108.800 -0.030 0.000 2.362 101 G HA2 -0.126 nan 3.960 nan 0.000 0.288 101 G HA3 -0.126 nan 3.960 nan 0.000 0.288 101 G C -3.052 171.633 174.900 -0.358 0.000 1.305 101 G CA -0.395 44.585 45.100 -0.201 0.000 0.910 101 G HN -1.016 7.227 8.290 0.030 0.065 0.518 102 E N -0.634 119.296 120.200 -0.451 0.000 2.207 102 E HA 0.905 nan 4.350 nan 0.000 0.270 102 E C -1.750 174.486 176.600 -0.607 0.000 0.927 102 E CA -2.789 53.395 56.400 -0.360 0.000 0.799 102 E CB 3.902 33.521 29.700 -0.134 0.000 1.172 102 E HN 0.080 8.211 8.360 -0.382 0.000 0.404 103 Y N 1.823 122.161 120.300 0.064 0.000 2.406 103 Y HA 0.516 nan 4.550 nan 0.000 0.340 103 Y C -1.166 174.794 175.900 0.099 0.000 0.975 103 Y CA -1.836 56.307 58.100 0.071 0.000 1.056 103 Y CB 3.551 42.043 38.460 0.053 0.000 1.210 103 Y HN 0.548 8.876 8.280 0.081 0.000 0.448 104 T N -0.939 113.765 114.554 0.249 0.000 2.908 104 T HA 0.783 nan 4.350 nan 0.000 0.290 104 T C -1.634 173.175 174.700 0.181 0.000 1.034 104 T CA -2.731 59.526 62.100 0.263 0.000 1.010 104 T CB 2.584 71.635 68.868 0.305 0.000 1.068 104 T HN 0.662 9.040 8.240 0.231 0.000 0.481 105 C N -1.439 117.963 119.300 0.171 0.000 3.239 105 C HA 0.615 nan 4.460 nan 0.000 0.317 105 C C -0.875 174.185 174.990 0.116 0.000 1.310 105 C CA -1.557 57.478 59.018 0.028 0.000 1.371 105 C CB 3.696 31.503 27.740 0.111 0.000 1.714 105 C HN -0.009 8.364 8.230 0.238 0.000 0.473 106 D N 0.556 121.014 120.400 0.097 0.000 2.327 106 D HA 0.031 nan 4.640 nan 0.000 0.205 106 D C -0.894 175.583 176.300 0.296 0.000 0.989 106 D CA 2.547 56.623 54.000 0.126 0.000 0.873 106 D CB 1.376 42.270 40.800 0.158 0.000 0.955 106 D HN -0.045 8.333 8.370 0.014 0.000 0.515 107 A N -3.454 119.582 122.820 0.361 0.000 2.515 107 A HA 0.746 nan 4.320 nan 0.000 0.298 107 A C -2.932 174.845 177.584 0.321 0.000 1.059 107 A CA -0.731 51.568 52.037 0.437 0.000 0.698 107 A CB 3.341 22.608 19.000 0.444 0.000 1.289 107 A HN -0.522 7.780 8.150 0.254 0.000 0.404 108 L N 1.289 122.654 121.223 0.236 0.000 2.410 108 L HA 0.926 nan 4.340 nan 0.000 0.270 108 L C -2.464 174.460 176.870 0.089 0.000 0.983 108 L CA -1.235 53.656 54.840 0.085 0.000 0.822 108 L CB 4.239 46.238 42.059 -0.100 0.000 1.285 108 L HN 0.449 8.806 8.230 0.212 0.000 0.409 109 I N 6.453 127.058 120.570 0.058 0.000 2.382 109 I HA 0.416 nan 4.170 nan 0.000 0.286 109 I C -1.331 174.765 176.117 -0.036 0.000 1.002 109 I CA -0.857 60.468 61.300 0.041 0.000 1.135 109 I CB 2.068 40.084 38.000 0.026 0.000 1.288 109 I HN 0.759 8.992 8.210 0.039 0.000 0.448 110 I N 7.920 128.437 120.570 -0.088 0.000 2.304 110 I HA 0.338 nan 4.170 nan 0.000 0.291 110 I C -1.680 174.394 176.117 -0.071 0.000 1.018 110 I CA -0.460 60.767 61.300 -0.121 0.000 1.260 110 I CB 0.642 38.447 38.000 -0.326 0.000 1.390 110 I HN 0.753 8.909 8.210 -0.090 0.000 0.475 111 A N 6.693 129.490 122.820 -0.038 0.000 3.308 111 A HA 0.426 nan 4.320 nan 0.000 0.275 111 A C -1.272 176.310 177.584 -0.003 0.000 0.950 111 A CA 0.198 52.223 52.037 -0.020 0.000 0.987 111 A CB 0.633 19.613 19.000 -0.033 0.000 1.146 111 A HN 0.396 8.526 8.150 -0.034 0.000 0.488 112 T N -5.061 109.508 114.554 0.026 0.000 3.129 112 T HA 0.056 nan 4.350 nan 0.000 0.251 112 T C 0.527 175.261 174.700 0.056 0.000 1.117 112 T CA -1.301 60.826 62.100 0.046 0.000 1.034 112 T CB -0.138 68.786 68.868 0.094 0.000 0.968 112 T HN 0.050 8.306 8.240 0.027 0.000 0.526 113 G N 0.705 109.542 108.800 0.061 0.000 2.782 113 G HA2 -0.308 nan 3.960 nan 0.000 0.228 113 G HA3 -0.308 nan 3.960 nan 0.000 0.228 113 G C -2.771 172.178 174.900 0.083 0.000 1.372 113 G CA -0.331 44.817 45.100 0.079 0.000 0.862 113 G HN -0.167 8.156 8.290 0.055 0.000 0.547 114 A N -1.104 121.783 122.820 0.112 0.000 2.876 114 A HA 0.395 nan 4.320 nan 0.000 0.309 114 A C -1.132 176.568 177.584 0.193 0.000 1.168 114 A CA -0.622 51.492 52.037 0.129 0.000 0.762 114 A CB 1.612 20.734 19.000 0.203 0.000 1.262 114 A HN 0.178 8.399 8.150 0.119 0.000 0.435 115 S N 3.257 119.051 115.700 0.157 0.000 2.549 115 S HA -0.023 nan 4.470 nan 0.000 0.283 115 S C -0.505 174.190 174.600 0.157 0.000 1.320 115 S CA 0.488 58.787 58.200 0.164 0.000 1.058 115 S CB 0.584 63.857 63.200 0.122 0.000 0.882 115 S HN -0.264 8.115 8.310 0.114 0.000 0.498 116 A N 5.120 128.014 122.820 0.124 0.000 2.401 116 A HA 0.283 nan 4.320 nan 0.000 0.259 116 A C -0.823 176.657 177.584 -0.172 0.000 1.103 116 A CA -0.182 51.782 52.037 -0.121 0.000 0.789 116 A CB 0.508 19.395 19.000 -0.187 0.000 1.035 116 A HN 0.036 8.584 8.150 0.170 -0.296 0.491 117 R N 3.458 123.788 120.500 -0.285 0.000 2.486 117 R HA 0.231 nan 4.340 nan 0.000 0.286 117 R C -0.834 175.226 176.300 -0.399 0.000 0.999 117 R CA -0.839 55.155 56.100 -0.177 0.000 0.993 117 R CB 1.474 31.715 30.300 -0.098 0.000 1.084 117 R HN -0.028 8.028 8.270 -0.357 0.000 0.487 118 Y N -0.993 119.303 120.300 -0.007 0.000 2.675 118 Y HA 0.175 nan 4.550 nan 0.000 0.328 118 Y C 0.209 176.113 175.900 0.006 0.000 1.092 118 Y CA -0.691 57.409 58.100 0.001 0.000 1.190 118 Y CB 2.310 40.774 38.460 0.007 0.000 1.350 118 Y HN -0.050 8.343 8.280 0.189 0.000 0.525 119 L N -0.120 121.214 121.223 0.186 0.000 2.313 119 L HA -0.059 nan 4.340 nan 0.000 0.214 119 L C 0.979 177.904 176.870 0.091 0.000 1.119 119 L CA 0.751 55.655 54.840 0.106 0.000 0.809 119 L CB 0.356 42.470 42.059 0.092 0.000 0.933 119 L HN 0.312 9.118 8.230 0.252 -0.425 0.449 120 G N -2.892 105.970 108.800 0.104 0.000 2.141 120 G HA2 -0.391 nan 3.960 nan 0.000 0.242 120 G HA3 -0.391 nan 3.960 nan 0.000 0.242 120 G C -0.338 174.586 174.900 0.040 0.000 0.982 120 G CA 0.121 45.258 45.100 0.061 0.000 0.662 120 G HN -0.422 8.140 8.290 0.149 -0.183 0.527 121 L N 1.828 123.079 121.223 0.047 0.000 2.349 121 L HA 0.343 nan 4.340 nan 0.000 0.275 121 L C -0.604 176.279 176.870 0.022 0.000 1.115 121 L CA -3.322 51.540 54.840 0.035 0.000 0.820 121 L CB -0.272 41.815 42.059 0.046 0.000 1.135 121 L HN -0.667 7.722 8.230 0.066 -0.119 0.445 122 P HA -0.163 nan 4.420 nan 0.000 0.218 122 P C 1.215 178.514 177.300 -0.002 0.000 1.149 122 P CA 2.358 65.454 63.100 -0.007 0.000 0.817 122 P CB 0.006 31.700 31.700 -0.010 0.000 0.785 123 S N -1.337 114.386 115.700 0.038 0.000 2.423 123 S HA -0.356 nan 4.470 nan 0.000 0.231 123 S C 1.551 176.250 174.600 0.166 0.000 1.014 123 S CA 2.628 60.888 58.200 0.100 0.000 0.965 123 S CB -0.829 62.448 63.200 0.128 0.000 0.785 123 S HN 0.396 8.729 8.310 0.039 0.000 0.495 124 E N 2.929 123.193 120.200 0.106 0.000 2.072 124 E HA -0.270 nan 4.350 nan 0.000 0.190 124 E C 1.491 178.112 176.600 0.034 0.000 0.982 124 E CA 2.404 58.866 56.400 0.104 0.000 0.803 124 E CB -0.354 29.399 29.700 0.088 0.000 0.755 124 E HN -0.403 7.892 8.360 0.074 0.109 0.453 125 E N -1.452 118.731 120.200 -0.028 0.000 2.085 125 E HA -0.281 nan 4.350 nan 0.000 0.194 125 E C 2.693 179.222 176.600 -0.118 0.000 0.994 125 E CA 2.746 59.088 56.400 -0.097 0.000 0.801 125 E CB -0.302 29.346 29.700 -0.086 0.000 0.743 125 E HN -0.489 7.865 8.360 -0.009 0.000 0.453 126 A N 0.083 122.819 122.820 -0.139 0.000 1.902 126 A HA -0.165 nan 4.320 nan 0.000 0.217 126 A C 1.265 178.591 177.584 -0.429 0.000 1.181 126 A CA 2.836 54.684 52.037 -0.314 0.000 0.623 126 A CB -0.423 18.308 19.000 -0.449 0.000 0.818 126 A HN -0.302 7.781 8.150 -0.088 0.015 0.443 127 F N -4.865 115.056 119.950 -0.049 0.000 2.660 127 F HA 0.110 nan 4.527 nan 0.000 0.302 127 F C -0.803 174.967 175.800 -0.050 0.000 1.103 127 F CA -1.118 56.856 58.000 -0.043 0.000 1.340 127 F CB -0.101 38.878 39.000 -0.036 0.000 1.048 127 F HN -0.817 7.527 8.300 0.074 0.000 0.551 128 K N 0.429 120.852 120.400 0.038 0.000 2.489 128 K HA -0.356 nan 4.320 nan 0.000 0.278 128 K C 1.128 177.738 176.600 0.017 0.000 1.000 128 K CA 1.835 58.117 56.287 -0.008 0.000 1.012 128 K CB -0.288 32.137 32.500 -0.124 0.000 0.903 128 K HN -0.876 7.304 8.250 -0.023 0.055 0.485 129 G N 5.078 113.906 108.800 0.046 0.000 2.184 129 G HA2 -0.466 nan 3.960 nan 0.000 0.264 129 G HA3 -0.466 nan 3.960 nan 0.000 0.264 129 G C -0.429 174.501 174.900 0.049 0.000 0.975 129 G CA 0.932 46.062 45.100 0.050 0.000 0.642 129 G HN 0.574 8.899 8.290 0.059 0.000 0.536 130 R N -0.228 120.325 120.500 0.087 0.000 2.648 130 R HA 0.298 nan 4.340 nan 0.000 0.341 130 R C -1.342 175.057 176.300 0.165 0.000 1.154 130 R CA -2.055 54.113 56.100 0.113 0.000 1.228 130 R CB 0.030 30.408 30.300 0.131 0.000 1.311 130 R HN -0.246 8.005 8.270 0.104 0.082 0.659 131 G N -1.824 107.054 108.800 0.130 0.000 2.545 131 G HA2 -0.269 nan 3.960 nan 0.000 0.195 131 G HA3 -0.269 nan 3.960 nan 0.000 0.195 131 G C -2.169 172.665 174.900 -0.110 0.000 1.009 131 G CA 0.071 45.199 45.100 0.047 0.000 0.703 131 G HN -0.013 8.352 8.290 0.125 0.000 0.479 132 V N 2.754 122.652 119.914 -0.026 0.000 2.394 132 V HA 0.671 nan 4.120 nan 0.000 0.282 132 V C -1.975 174.098 176.094 -0.036 0.000 1.031 132 V CA -1.089 61.171 62.300 -0.066 0.000 0.881 132 V CB 0.777 32.633 31.823 0.055 0.000 0.982 132 V HN -0.325 7.906 8.190 0.068 0.000 0.451 133 S N 5.453 121.061 115.700 -0.153 0.000 2.595 133 S HA 0.671 nan 4.470 nan 0.000 0.281 133 S C -1.749 172.908 174.600 0.095 0.000 1.117 133 S CA -2.450 55.740 58.200 -0.016 0.000 0.873 133 S CB 2.671 65.785 63.200 -0.143 0.000 1.108 133 S HN 0.612 8.736 8.310 -0.310 0.000 0.477 134 A N 1.998 124.935 122.820 0.195 0.000 2.508 134 A HA 0.308 nan 4.320 nan 0.000 0.257 134 A C -1.313 176.388 177.584 0.195 0.000 1.226 134 A CA -0.776 51.324 52.037 0.104 0.000 0.947 134 A CB 0.631 19.581 19.000 -0.083 0.000 1.079 134 A HN 0.523 8.816 8.150 0.238 0.000 0.531 135 C N 0.168 119.652 119.300 0.306 0.000 2.571 135 C HA 0.235 nan 4.460 nan 0.000 0.343 135 C C -0.681 174.497 174.990 0.314 0.000 1.082 135 C CA -1.650 57.523 59.018 0.258 0.000 1.339 135 C CB 0.307 28.172 27.740 0.208 0.000 1.893 135 C HN -0.521 7.925 8.230 0.360 0.000 0.445 136 A N 7.591 130.489 122.820 0.129 0.000 1.929 136 A HA -0.169 nan 4.320 nan 0.000 0.216 136 A C 1.433 178.957 177.584 -0.100 0.000 1.176 136 A CA 3.359 55.333 52.037 -0.106 0.000 0.628 136 A CB 0.107 18.925 19.000 -0.303 0.000 0.816 136 A HN 0.368 8.985 8.150 0.069 -0.425 0.444 137 T N 0.046 114.397 114.554 -0.338 0.000 2.788 137 T HA -0.285 nan 4.350 nan 0.000 0.268 137 T C 1.800 176.475 174.700 -0.043 0.000 1.044 137 T CA 4.151 65.989 62.100 -0.437 0.000 1.139 137 T CB -0.487 68.122 68.868 -0.431 0.000 0.867 137 T HN 0.340 8.396 8.240 -0.306 0.000 0.454 138 C N 0.689 120.018 119.300 0.049 0.000 2.462 138 C HA -0.118 nan 4.460 nan 0.000 0.278 138 C C 0.988 176.059 174.990 0.135 0.000 1.253 138 C CA 2.216 61.307 59.018 0.123 0.000 1.713 138 C CB -0.772 27.082 27.740 0.191 0.000 2.049 138 C HN -0.520 7.720 8.230 0.047 0.019 0.477 139 D N -2.275 118.303 120.400 0.296 0.000 2.433 139 D HA 0.208 nan 4.640 nan 0.000 0.211 139 D C 2.006 178.605 176.300 0.498 0.000 1.114 139 D CA 0.718 54.965 54.000 0.411 0.000 0.837 139 D CB 0.406 41.679 40.800 0.787 0.000 0.984 139 D HN -0.330 8.256 8.370 0.359 0.000 0.505 140 G N 0.636 109.680 108.800 0.407 0.000 2.450 140 G HA2 -0.276 nan 3.960 nan 0.000 0.220 140 G HA3 -0.276 nan 3.960 nan 0.000 0.220 140 G C 0.907 176.017 174.900 0.350 0.000 1.130 140 G CA 2.246 47.578 45.100 0.388 0.000 0.760 140 G HN 0.085 8.560 8.290 0.308 0.000 0.557 141 F N 2.131 122.067 119.950 -0.022 0.000 2.502 141 F HA -0.118 nan 4.527 nan 0.000 0.298 141 F C 0.963 176.709 175.800 -0.089 0.000 1.111 141 F CA 0.534 58.477 58.000 -0.096 0.000 1.445 141 F CB 0.131 39.023 39.000 -0.179 0.000 1.081 141 F HN -0.297 8.099 8.300 0.198 0.022 0.558 142 F N -1.674 118.291 119.950 0.024 0.000 2.407 142 F HA -0.264 nan 4.527 nan 0.000 0.299 142 F C 0.613 176.092 175.800 -0.536 0.000 1.097 142 F CA 2.514 60.328 58.000 -0.310 0.000 1.422 142 F CB -0.631 38.091 39.000 -0.464 0.000 1.067 142 F HN -0.581 7.564 8.300 -0.204 0.033 0.539 143 Y N -4.519 115.912 120.300 0.218 0.000 2.756 143 Y HA 0.168 nan 4.550 nan 0.000 0.300 143 Y C -1.131 174.786 175.900 0.029 0.000 1.113 143 Y CA -1.949 56.241 58.100 0.149 0.000 1.291 143 Y CB -1.109 37.507 38.460 0.260 0.000 1.175 143 Y HN -0.758 7.530 8.280 0.256 0.146 0.534 144 R N 0.955 121.422 120.500 -0.055 0.000 2.489 144 R HA -0.313 nan 4.340 nan 0.000 0.287 144 R C -0.270 175.990 176.300 -0.066 0.000 1.053 144 R CA 1.190 57.200 56.100 -0.150 0.000 1.036 144 R CB -0.087 29.927 30.300 -0.476 0.000 0.966 144 R HN -0.617 7.468 8.270 -0.165 0.086 0.432 145 N N 2.110 120.794 118.700 -0.027 0.000 2.741 145 N HA -0.549 nan 4.740 nan 0.000 0.250 145 N C -1.756 173.774 175.510 0.033 0.000 1.115 145 N CA 1.552 54.600 53.050 -0.003 0.000 0.724 145 N CB -0.881 37.593 38.487 -0.021 0.000 1.090 145 N HN 0.457 8.821 8.380 -0.026 0.000 0.558 146 Q N -2.603 117.243 119.800 0.075 0.000 2.495 146 Q HA 0.225 nan 4.340 nan 0.000 0.283 146 Q C -1.600 174.476 176.000 0.127 0.000 1.097 146 Q CA -1.643 54.228 55.803 0.113 0.000 0.836 146 Q CB 3.757 32.602 28.738 0.178 0.000 1.426 146 Q HN -0.577 7.706 8.270 0.085 0.039 0.459 147 K N -0.461 120.018 120.400 0.133 0.000 2.205 147 K HA 0.474 nan 4.320 nan 0.000 0.279 147 K C -1.600 175.095 176.600 0.157 0.000 1.027 147 K CA -0.093 56.286 56.287 0.154 0.000 0.932 147 K CB 0.996 33.597 32.500 0.168 0.000 1.032 147 K HN 0.135 8.458 8.250 0.123 0.000 0.466 148 V N 2.756 122.779 119.914 0.182 0.000 2.925 148 V HA 0.757 nan 4.120 nan 0.000 0.311 148 V C -2.201 174.020 176.094 0.211 0.000 1.104 148 V CA -1.597 60.802 62.300 0.165 0.000 0.954 148 V CB 4.712 36.638 31.823 0.172 0.000 1.022 148 V HN 0.131 8.441 8.190 0.200 0.000 0.427 149 A N 5.766 128.696 122.820 0.183 0.000 2.355 149 A HA 0.902 nan 4.320 nan 0.000 0.317 149 A C -2.324 175.392 177.584 0.219 0.000 1.094 149 A CA -2.159 49.984 52.037 0.178 0.000 0.764 149 A CB 3.052 22.096 19.000 0.073 0.000 1.230 149 A HN 0.638 8.876 8.150 0.146 0.000 0.448 150 V N 3.024 123.053 119.914 0.192 0.000 2.540 150 V HA 0.673 nan 4.120 nan 0.000 0.302 150 V C -1.890 174.295 176.094 0.151 0.000 1.035 150 V CA -1.069 61.342 62.300 0.185 0.000 0.873 150 V CB 2.468 34.361 31.823 0.117 0.000 0.992 150 V HN 0.452 8.751 8.190 0.182 0.000 0.428 151 I N 6.574 127.221 120.570 0.128 0.000 2.433 151 I HA 0.871 nan 4.170 nan 0.000 0.292 151 I C -2.023 174.147 176.117 0.088 0.000 1.001 151 I CA -2.252 59.120 61.300 0.120 0.000 1.119 151 I CB 3.009 41.067 38.000 0.097 0.000 1.289 151 I HN 0.499 8.785 8.210 0.127 0.000 0.438 152 G N 6.509 115.363 108.800 0.090 0.000 2.350 152 G HA2 -0.083 nan 3.960 nan 0.000 0.305 152 G HA3 -0.083 nan 3.960 nan 0.000 0.305 152 G C -2.567 172.238 174.900 -0.159 0.000 1.479 152 G CA 0.575 45.671 45.100 -0.007 0.000 0.949 152 G HN 0.359 8.738 8.290 0.148 0.000 0.651 153 G N -2.409 106.158 108.800 -0.388 0.000 3.342 153 G HA2 0.286 nan 3.960 nan 0.000 0.252 153 G HA3 0.286 nan 3.960 nan 0.000 0.252 153 G C -1.069 173.792 174.900 -0.065 0.000 1.011 153 G CA -1.101 43.584 45.100 -0.691 0.000 0.869 153 G HN 0.390 8.550 8.290 -0.217 0.000 0.514 154 G N -0.200 108.596 108.800 -0.007 0.000 2.574 154 G HA2 0.099 nan 3.960 nan 0.000 0.248 154 G HA3 0.099 nan 3.960 nan 0.000 0.248 154 G C -0.531 174.398 174.900 0.049 0.000 1.422 154 G CA -1.312 43.812 45.100 0.041 0.000 1.051 154 G HN -0.423 7.846 8.290 -0.034 0.000 0.560 155 N N 0.242 118.963 118.700 0.036 0.000 2.142 155 N HA -0.267 nan 4.740 nan 0.000 0.186 155 N C 2.367 177.880 175.510 0.005 0.000 1.023 155 N CA 3.625 56.686 53.050 0.018 0.000 0.852 155 N CB -0.212 38.287 38.487 0.019 0.000 0.998 155 N HN 0.492 8.895 8.380 0.038 0.000 0.424 156 T N 1.602 116.171 114.554 0.024 0.000 2.684 156 T HA -0.285 nan 4.350 nan 0.000 0.267 156 T C 1.430 176.133 174.700 0.005 0.000 1.036 156 T CA 4.403 66.522 62.100 0.030 0.000 1.148 156 T CB -0.879 68.035 68.868 0.078 0.000 0.863 156 T HN 0.089 8.351 8.240 0.038 0.000 0.436 157 A N 0.707 123.527 122.820 0.000 0.000 1.902 157 A HA -0.169 nan 4.320 nan 0.000 0.217 157 A C 1.940 179.482 177.584 -0.070 0.000 1.181 157 A CA 3.032 55.062 52.037 -0.010 0.000 0.623 157 A CB -1.048 17.962 19.000 0.017 0.000 0.818 157 A HN 0.081 8.236 8.150 0.009 0.000 0.443 158 V N -1.595 118.250 119.914 -0.115 0.000 2.515 158 V HA -0.461 nan 4.120 nan 0.000 0.250 158 V C 2.322 178.350 176.094 -0.110 0.000 1.058 158 V CA 4.265 66.449 62.300 -0.193 0.000 1.064 158 V CB -0.980 30.715 31.823 -0.213 0.000 0.675 158 V HN -0.491 7.655 8.190 -0.073 0.000 0.461 159 E N -0.681 119.480 120.200 -0.065 0.000 2.072 159 E HA -0.369 nan 4.350 nan 0.000 0.191 159 E C 2.555 179.143 176.600 -0.020 0.000 0.985 159 E CA 3.589 59.964 56.400 -0.041 0.000 0.801 159 E CB -0.307 29.367 29.700 -0.043 0.000 0.750 159 E HN -0.136 8.094 8.360 -0.055 0.097 0.452 160 E N -1.204 118.976 120.200 -0.033 0.000 2.072 160 E HA -0.248 nan 4.350 nan 0.000 0.191 160 E C 2.300 178.880 176.600 -0.033 0.000 0.985 160 E CA 2.739 59.117 56.400 -0.038 0.000 0.801 160 E CB -0.391 29.286 29.700 -0.039 0.000 0.750 160 E HN -0.040 8.298 8.360 -0.036 0.000 0.452 161 A N -0.277 122.511 122.820 -0.053 0.000 1.930 161 A HA -0.193 nan 4.320 nan 0.000 0.217 161 A C 2.437 179.986 177.584 -0.059 0.000 1.175 161 A CA 2.909 54.907 52.037 -0.066 0.000 0.627 161 A CB -0.619 18.323 19.000 -0.098 0.000 0.815 161 A HN -0.260 7.852 8.150 -0.062 0.000 0.443 162 L N -1.929 119.265 121.223 -0.048 0.000 2.027 162 L HA -0.293 nan 4.340 nan 0.000 0.206 162 L C 2.308 179.174 176.870 -0.008 0.000 1.074 162 L CA 2.729 57.546 54.840 -0.038 0.000 0.745 162 L CB -0.726 41.311 42.059 -0.037 0.000 0.898 162 L HN -0.396 7.802 8.230 -0.055 0.000 0.433 163 Y N 0.467 120.713 120.300 -0.091 0.000 2.181 163 Y HA -0.384 nan 4.550 nan 0.000 0.288 163 Y C 2.112 177.962 175.900 -0.084 0.000 1.146 163 Y CA 3.699 61.750 58.100 -0.081 0.000 1.164 163 Y CB 0.112 38.521 38.460 -0.085 0.000 0.982 163 Y HN -0.350 8.013 8.280 0.137 0.000 0.515 164 L N -1.684 119.530 121.223 -0.015 0.000 2.201 164 L HA -0.250 nan 4.340 nan 0.000 0.212 164 L C 1.525 178.327 176.870 -0.113 0.000 1.105 164 L CA 1.100 55.881 54.840 -0.097 0.000 0.775 164 L CB -0.952 41.027 42.059 -0.133 0.000 0.913 164 L HN -0.170 8.097 8.230 0.061 0.000 0.440 165 S N -1.611 114.028 115.700 -0.102 0.000 2.507 165 S HA -0.235 nan 4.470 nan 0.000 0.235 165 S C 1.513 176.057 174.600 -0.094 0.000 0.988 165 S CA 2.928 61.075 58.200 -0.087 0.000 0.944 165 S CB -0.506 62.646 63.200 -0.080 0.000 0.762 165 S HN -0.245 7.985 8.310 -0.091 0.025 0.526 166 N N 0.145 118.762 118.700 -0.139 0.000 2.353 166 N HA 0.081 nan 4.740 nan 0.000 0.185 166 N C -0.066 175.383 175.510 -0.102 0.000 1.098 166 N CA 1.858 54.831 53.050 -0.128 0.000 0.872 166 N CB 0.753 39.133 38.487 -0.178 0.000 0.970 166 N HN -0.722 7.499 8.380 -0.189 0.045 0.467 167 I N -2.372 118.139 120.570 -0.097 0.000 3.366 167 I HA 0.058 nan 4.170 nan 0.000 0.267 167 I C -0.869 175.240 176.117 -0.013 0.000 1.149 167 I CA 0.533 61.816 61.300 -0.029 0.000 1.436 167 I CB 1.929 39.927 38.000 -0.003 0.000 1.379 167 I HN -0.459 7.501 8.210 -0.121 0.177 0.460 168 A N -0.543 122.276 122.820 -0.002 0.000 2.351 168 A HA 0.072 nan 4.320 nan 0.000 0.257 168 A C -0.291 177.297 177.584 0.006 0.000 1.087 168 A CA -0.191 51.863 52.037 0.029 0.000 0.798 168 A CB 0.205 19.235 19.000 0.050 0.000 1.033 168 A HN -0.226 7.910 8.150 -0.023 0.000 0.488 169 S N 0.799 116.512 115.700 0.022 0.000 2.383 169 S HA -0.239 nan 4.470 nan 0.000 0.227 169 S C 0.126 174.723 174.600 -0.005 0.000 1.026 169 S CA 1.243 59.449 58.200 0.010 0.000 0.981 169 S CB 0.463 63.678 63.200 0.025 0.000 0.818 169 S HN 0.297 8.730 8.310 0.043 -0.097 0.472 170 E N -3.422 116.777 120.200 -0.002 0.000 2.375 170 E HA 0.377 nan 4.350 nan 0.000 0.280 170 E C -2.416 174.138 176.600 -0.077 0.000 0.972 170 E CA -1.030 55.331 56.400 -0.066 0.000 0.782 170 E CB 3.351 32.994 29.700 -0.096 0.000 1.229 170 E HN -0.772 7.606 8.360 0.030 0.000 0.439 171 V N 0.265 120.086 119.914 -0.155 0.000 2.540 171 V HA 0.528 nan 4.120 nan 0.000 0.302 171 V C -1.269 174.718 176.094 -0.178 0.000 1.035 171 V CA -1.197 61.048 62.300 -0.093 0.000 0.873 171 V CB 2.255 34.044 31.823 -0.058 0.000 0.992 171 V HN 0.526 8.607 8.190 -0.181 0.000 0.428 172 H N 6.458 125.593 119.070 0.107 0.000 2.623 172 H HA 0.502 nan 4.556 nan 0.000 0.299 172 H C -1.416 174.032 175.328 0.199 0.000 1.052 172 H CA -1.439 54.728 56.048 0.199 0.000 1.231 172 H CB 0.889 30.747 29.762 0.161 0.000 1.389 172 H HN 0.623 9.024 8.280 0.201 0.000 0.469 173 L N 5.674 127.071 121.223 0.290 0.000 2.260 173 L HA 0.436 nan 4.340 nan 0.000 0.289 173 L C -2.044 175.056 176.870 0.383 0.000 1.057 173 L CA -0.735 54.255 54.840 0.251 0.000 0.811 173 L CB 1.307 43.435 42.059 0.115 0.000 1.184 173 L HN 0.157 8.532 8.230 0.242 0.000 0.429 174 I N 4.299 125.061 120.570 0.321 0.000 2.377 174 I HA 0.476 nan 4.170 nan 0.000 0.293 174 I C -2.127 174.188 176.117 0.331 0.000 0.987 174 I CA -0.896 60.579 61.300 0.292 0.000 1.185 174 I CB 1.294 39.388 38.000 0.158 0.000 1.341 174 I HN 0.657 9.023 8.210 0.260 0.000 0.455 175 H N 6.325 125.471 119.070 0.127 0.000 3.046 175 H HA 0.399 nan 4.556 nan 0.000 0.363 175 H C -0.748 174.551 175.328 -0.048 0.000 1.203 175 H CA -0.963 55.085 56.048 0.001 0.000 1.169 175 H CB 3.679 33.316 29.762 -0.210 0.000 1.851 175 H HN -0.121 8.319 8.280 0.267 0.000 0.546 176 R N 4.358 124.731 120.500 -0.211 0.000 2.075 176 R HA -0.188 nan 4.340 nan 0.000 0.232 176 R C 0.049 176.075 176.300 -0.458 0.000 1.126 176 R CA 3.038 58.974 56.100 -0.273 0.000 0.963 176 R CB 0.097 30.303 30.300 -0.155 0.000 0.858 176 R HN 0.539 8.877 8.270 0.113 0.000 0.435 177 R N -2.001 117.936 120.500 -0.938 0.000 2.738 177 R HA 0.004 nan 4.340 nan 0.000 0.275 177 R C -0.299 175.718 176.300 -0.472 0.000 1.121 177 R CA -0.385 55.336 56.100 -0.632 0.000 1.207 177 R CB 0.302 30.244 30.300 -0.598 0.000 1.141 177 R HN -0.552 6.647 8.270 -1.786 0.000 0.571 178 D N -2.254 117.982 120.400 -0.272 0.000 2.395 178 D HA 0.096 nan 4.640 nan 0.000 0.226 178 D C -1.029 175.181 176.300 -0.151 0.000 1.146 178 D CA -0.792 53.103 54.000 -0.175 0.000 0.830 178 D CB 0.129 40.871 40.800 -0.098 0.000 0.958 178 D HN 0.292 8.529 8.370 -0.222 0.000 0.501 179 G N -2.756 105.896 108.800 -0.246 0.000 2.547 179 G HA2 0.019 nan 3.960 nan 0.000 0.291 179 G HA3 0.019 nan 3.960 nan 0.000 0.291 179 G C -3.026 171.715 174.900 -0.265 0.000 1.471 179 G CA -0.108 44.897 45.100 -0.159 0.000 0.798 179 G HN -0.681 7.296 8.290 -0.358 0.098 0.504 180 F N -2.145 117.883 119.950 0.131 0.000 2.421 180 F HA 0.456 nan 4.527 nan 0.000 0.337 180 F C 0.399 176.233 175.800 0.057 0.000 1.105 180 F CA -1.057 57.000 58.000 0.095 0.000 1.049 180 F CB 2.337 41.359 39.000 0.036 0.000 1.139 180 F HN 0.062 8.545 8.300 0.304 0.000 0.479 181 R N 3.754 124.367 120.500 0.188 0.000 4.609 181 R HA 0.052 nan 4.340 nan 0.000 0.235 181 R C -1.575 174.789 176.300 0.107 0.000 1.836 181 R CA -0.462 55.708 56.100 0.116 0.000 1.564 181 R CB -2.585 27.764 30.300 0.082 0.000 1.382 181 R HN 0.465 8.836 8.270 0.167 0.000 0.776 182 A N -1.653 121.240 122.820 0.122 0.000 2.437 182 A HA 0.306 nan 4.320 nan 0.000 0.292 182 A C -0.948 176.666 177.584 0.050 0.000 1.173 182 A CA -1.858 50.223 52.037 0.074 0.000 0.785 182 A CB 2.079 21.115 19.000 0.060 0.000 1.351 182 A HN -0.564 7.604 8.150 0.156 0.075 0.431 183 E N -0.528 119.687 120.200 0.025 0.000 2.415 183 E HA -0.141 nan 4.350 nan 0.000 0.262 183 E C 0.350 176.958 176.600 0.013 0.000 1.038 183 E CA -0.304 56.105 56.400 0.015 0.000 0.921 183 E CB 0.683 30.385 29.700 0.003 0.000 0.950 183 E HN -0.092 8.429 8.360 0.018 -0.150 0.438 184 K N 3.391 123.798 120.400 0.013 0.000 2.089 184 K HA -0.307 nan 4.320 nan 0.000 0.210 184 K C 1.733 178.334 176.600 0.002 0.000 1.048 184 K CA 2.871 59.164 56.287 0.010 0.000 0.926 184 K CB -0.683 31.822 32.500 0.009 0.000 0.714 184 K HN 0.615 8.873 8.250 0.014 0.000 0.448 185 I N -2.248 118.319 120.570 -0.004 0.000 2.617 185 I HA -0.151 nan 4.170 nan 0.000 0.256 185 I C 1.175 177.281 176.117 -0.018 0.000 1.167 185 I CA 0.941 62.235 61.300 -0.011 0.000 1.469 185 I CB -0.139 37.854 38.000 -0.012 0.000 1.098 185 I HN -0.306 7.902 8.210 -0.003 0.000 0.436 186 L N 0.133 121.344 121.223 -0.021 0.000 2.072 186 L HA -0.263 nan 4.340 nan 0.000 0.205 186 L C 1.953 178.795 176.870 -0.047 0.000 1.079 186 L CA 3.349 58.167 54.840 -0.036 0.000 0.752 186 L CB -0.060 41.977 42.059 -0.037 0.000 0.906 186 L HN -0.861 7.241 8.230 -0.014 0.120 0.436 187 I N -2.211 118.342 120.570 -0.028 0.000 2.617 187 I HA -0.529 nan 4.170 nan 0.000 0.256 187 I C 1.550 177.656 176.117 -0.019 0.000 1.167 187 I CA 3.675 64.960 61.300 -0.024 0.000 1.469 187 I CB -0.552 37.461 38.000 0.023 0.000 1.098 187 I HN -0.086 8.117 8.210 -0.012 0.000 0.436 188 K N 0.910 121.301 120.400 -0.014 0.000 2.001 188 K HA -0.355 nan 4.320 nan 0.000 0.208 188 K C 1.870 178.456 176.600 -0.024 0.000 1.048 188 K CA 3.662 59.941 56.287 -0.013 0.000 0.932 188 K CB -0.343 32.151 32.500 -0.010 0.000 0.715 188 K HN -0.575 7.668 8.250 -0.012 0.000 0.437 189 R N -1.092 119.389 120.500 -0.031 0.000 2.096 189 R HA -0.259 nan 4.340 nan 0.000 0.235 189 R C 2.352 178.622 176.300 -0.051 0.000 1.127 189 R CA 2.750 58.827 56.100 -0.038 0.000 0.968 189 R CB -0.179 30.098 30.300 -0.038 0.000 0.861 189 R HN -0.724 7.528 8.270 -0.030 0.000 0.440 190 L N 0.766 121.948 121.223 -0.067 0.000 1.994 190 L HA -0.274 nan 4.340 nan 0.000 0.208 190 L C 1.990 178.818 176.870 -0.069 0.000 1.071 190 L CA 3.262 58.045 54.840 -0.094 0.000 0.745 190 L CB -0.205 41.762 42.059 -0.152 0.000 0.892 190 L HN -0.123 8.054 8.230 -0.065 0.014 0.431 191 M N -3.283 116.291 119.600 -0.044 0.000 2.296 191 M HA -0.327 nan 4.480 nan 0.000 0.265 191 M C 2.618 178.903 176.300 -0.025 0.000 1.064 191 M CA 1.274 56.560 55.300 -0.024 0.000 1.109 191 M CB -1.887 30.710 32.600 -0.005 0.000 1.396 191 M HN -0.103 8.163 8.290 -0.040 0.000 0.430 192 D N 0.739 121.122 120.400 -0.028 0.000 2.097 192 D HA -0.223 nan 4.640 nan 0.000 0.197 192 D C 2.420 178.700 176.300 -0.033 0.000 0.984 192 D CA 3.554 57.538 54.000 -0.026 0.000 0.826 192 D CB -0.708 40.076 40.800 -0.026 0.000 0.973 192 D HN -0.149 8.093 8.370 -0.031 0.110 0.460 193 K N -0.449 119.925 120.400 -0.043 0.000 2.283 193 K HA -0.138 nan 4.320 nan 0.000 0.202 193 K C 2.835 179.405 176.600 -0.050 0.000 1.048 193 K CA 2.898 59.156 56.287 -0.049 0.000 0.948 193 K CB -0.032 32.432 32.500 -0.060 0.000 0.742 193 K HN -0.340 7.810 8.250 -0.047 0.072 0.458 194 V N 0.208 120.094 119.914 -0.047 0.000 2.379 194 V HA -0.248 nan 4.120 nan 0.000 0.245 194 V C 2.422 178.497 176.094 -0.033 0.000 1.044 194 V CA 3.882 66.156 62.300 -0.043 0.000 1.036 194 V CB -0.591 31.212 31.823 -0.033 0.000 0.664 194 V HN 0.110 8.143 8.190 -0.046 0.129 0.453 195 E N -1.191 118.994 120.200 -0.025 0.000 2.051 195 E HA -0.026 nan 4.350 nan 0.000 0.189 195 E C 1.337 177.925 176.600 -0.020 0.000 0.979 195 E CA 1.953 58.342 56.400 -0.019 0.000 0.803 195 E CB 0.187 29.878 29.700 -0.014 0.000 0.761 195 E HN -0.243 8.101 8.360 -0.025 0.000 0.451 196 N N -2.354 116.333 118.700 -0.022 0.000 2.320 196 N HA 0.038 nan 4.740 nan 0.000 0.237 196 N C -0.472 175.022 175.510 -0.026 0.000 1.129 196 N CA -0.064 52.973 53.050 -0.021 0.000 0.854 196 N CB 0.437 38.912 38.487 -0.019 0.000 1.083 196 N HN -0.083 8.283 8.380 -0.024 0.000 0.504 197 G N 0.320 109.101 108.800 -0.031 0.000 2.609 197 G HA2 -0.097 nan 3.960 nan 0.000 0.082 197 G HA3 -0.097 nan 3.960 nan 0.000 0.082 197 G C -0.959 173.913 174.900 -0.047 0.000 1.075 197 G CA 0.335 45.414 45.100 -0.036 0.000 1.172 197 G HN -0.812 7.393 8.290 -0.032 0.066 0.532 198 N N 2.164 120.832 118.700 -0.054 0.000 2.348 198 N HA -0.118 nan 4.740 nan 0.000 0.185 198 N C -0.784 174.666 175.510 -0.101 0.000 1.019 198 N CA 1.928 54.935 53.050 -0.071 0.000 0.880 198 N CB 0.475 38.924 38.487 -0.065 0.000 0.965 198 N HN 0.225 8.576 8.380 -0.049 0.000 0.437 199 I N -1.387 119.126 120.570 -0.095 0.000 2.339 199 I HA 0.176 nan 4.170 nan 0.000 0.290 199 I C -0.976 175.076 176.117 -0.110 0.000 0.994 199 I CA -0.632 60.602 61.300 -0.110 0.000 1.191 199 I CB 0.753 38.697 38.000 -0.092 0.000 1.343 199 I HN -0.758 7.405 8.210 -0.078 0.000 0.458 200 I N 8.730 129.207 120.570 -0.155 0.000 2.304 200 I HA 0.066 nan 4.170 nan 0.000 0.291 200 I C -1.565 174.512 176.117 -0.066 0.000 1.018 200 I CA -1.021 60.205 61.300 -0.123 0.000 1.260 200 I CB 1.050 38.979 38.000 -0.119 0.000 1.390 200 I HN 0.764 8.826 8.210 -0.248 0.000 0.475 201 L N 8.580 129.742 121.223 -0.102 0.000 2.371 201 L HA 0.149 nan 4.340 nan 0.000 0.272 201 L C -0.303 176.439 176.870 -0.213 0.000 1.124 201 L CA 0.265 55.096 54.840 -0.015 0.000 0.816 201 L CB 0.655 42.751 42.059 0.062 0.000 1.129 201 L HN 0.263 8.433 8.230 -0.101 0.000 0.448 202 H N 2.153 121.336 119.070 0.189 0.000 2.511 202 H HA 0.251 nan 4.556 nan 0.000 0.228 202 H C -0.926 174.472 175.328 0.118 0.000 1.424 202 H CA -1.144 54.987 56.048 0.140 0.000 1.321 202 H CB 1.099 30.941 29.762 0.134 0.000 1.720 202 H HN 0.505 8.975 8.280 0.315 0.000 0.512 203 T N -2.469 112.170 114.554 0.143 0.000 2.860 203 T HA -0.047 nan 4.350 nan 0.000 0.299 203 T C 0.328 175.029 174.700 0.003 0.000 1.045 203 T CA -0.298 61.822 62.100 0.033 0.000 1.071 203 T CB 0.455 69.306 68.868 -0.028 0.000 0.985 203 T HN -0.227 8.081 8.240 0.112 0.000 0.537 204 N N -1.468 117.186 118.700 -0.077 0.000 2.735 204 N HA -0.496 nan 4.740 nan 0.000 0.248 204 N C -1.308 174.190 175.510 -0.020 0.000 1.083 204 N CA 1.827 54.836 53.050 -0.068 0.000 0.703 204 N CB -0.390 38.067 38.487 -0.050 0.000 1.005 204 N HN 0.197 8.481 8.380 -0.161 0.000 0.550 205 R N -2.976 117.525 120.500 0.001 0.000 2.750 205 R HA 0.549 nan 4.340 nan 0.000 0.281 205 R C -1.272 175.039 176.300 0.018 0.000 0.972 205 R CA -2.056 54.059 56.100 0.025 0.000 0.912 205 R CB 2.679 33.018 30.300 0.065 0.000 1.187 205 R HN -0.339 7.900 8.270 -0.006 0.027 0.464 206 T N -1.714 112.847 114.554 0.013 0.000 2.924 206 T HA 0.414 nan 4.350 nan 0.000 0.291 206 T C -1.561 173.149 174.700 0.016 0.000 1.045 206 T CA -2.665 59.446 62.100 0.018 0.000 1.015 206 T CB 2.955 71.829 68.868 0.009 0.000 1.103 206 T HN 0.106 8.350 8.240 0.008 0.000 0.496 207 L N 1.496 122.733 121.223 0.023 0.000 2.278 207 L HA 0.150 nan 4.340 nan 0.000 0.287 207 L C -0.528 176.351 176.870 0.014 0.000 1.072 207 L CA 0.138 54.986 54.840 0.015 0.000 0.819 207 L CB 0.758 42.831 42.059 0.024 0.000 1.176 207 L HN 0.265 8.516 8.230 0.034 0.000 0.435 208 E N 6.257 126.460 120.200 0.005 0.000 2.060 208 E HA -0.004 nan 4.350 nan 0.000 0.189 208 E C -0.053 176.555 176.600 0.013 0.000 0.974 208 E CA 1.761 58.166 56.400 0.008 0.000 0.808 208 E CB 1.188 30.889 29.700 0.002 0.000 0.768 208 E HN 0.405 8.763 8.360 -0.003 0.000 0.453 209 E N -3.383 116.821 120.200 0.008 0.000 2.390 209 E HA 0.188 nan 4.350 nan 0.000 0.280 209 E C -2.422 174.182 176.600 0.005 0.000 0.992 209 E CA -0.896 55.514 56.400 0.018 0.000 0.790 209 E CB 3.980 33.691 29.700 0.018 0.000 1.248 209 E HN -0.666 7.692 8.360 -0.003 0.000 0.447 210 V N 3.806 123.739 119.914 0.032 0.000 2.328 210 V HA 0.481 nan 4.120 nan 0.000 0.278 210 V C -0.823 175.262 176.094 -0.015 0.000 1.021 210 V CA -0.913 61.379 62.300 -0.014 0.000 0.838 210 V CB -0.285 31.564 31.823 0.044 0.000 0.999 210 V HN -0.066 8.166 8.190 0.070 0.000 0.447 211 T N 3.788 118.271 114.554 -0.118 0.000 2.929 211 T HA 0.449 nan 4.350 nan 0.000 0.284 211 T C -1.110 173.393 174.700 -0.329 0.000 1.014 211 T CA -2.257 59.784 62.100 -0.098 0.000 1.051 211 T CB 2.378 71.216 68.868 -0.051 0.000 1.028 211 T HN 0.303 8.355 8.240 -0.134 0.107 0.485 212 G N 0.114 108.802 108.800 -0.187 0.000 2.441 212 G HA2 0.360 nan 3.960 nan 0.000 0.294 212 G HA3 0.360 nan 3.960 nan 0.000 0.294 212 G C -2.275 172.699 174.900 0.123 0.000 1.393 212 G CA 0.442 45.404 45.100 -0.230 0.000 0.796 212 G HN -0.364 7.960 8.290 0.057 0.000 0.494 213 D N -1.816 118.650 120.400 0.110 0.000 2.541 213 D HA 0.195 nan 4.640 nan 0.000 0.276 213 D C 0.197 176.611 176.300 0.189 0.000 1.190 213 D CA -0.632 53.447 54.000 0.132 0.000 1.095 213 D CB 1.132 41.970 40.800 0.063 0.000 1.173 213 D HN -0.179 8.211 8.370 0.032 0.000 0.604 214 Q N -3.217 116.648 119.800 0.108 0.000 2.172 214 Q HA -0.111 nan 4.340 nan 0.000 0.200 214 Q C 0.783 176.839 176.000 0.093 0.000 0.964 214 Q CA 2.250 58.102 55.803 0.082 0.000 0.855 214 Q CB 0.168 28.930 28.738 0.040 0.000 0.918 214 Q HN 0.194 8.510 8.270 0.076 0.000 0.444 215 M N -3.609 116.044 119.600 0.087 0.000 2.447 215 M HA -0.060 nan 4.480 nan 0.000 0.264 215 M C 0.453 176.821 176.300 0.114 0.000 1.095 215 M CA 0.816 56.161 55.300 0.074 0.000 1.125 215 M CB 1.128 33.753 32.600 0.041 0.000 1.389 215 M HN -0.618 7.869 8.290 0.076 -0.152 0.459 216 G N -3.976 104.927 108.800 0.171 0.000 2.352 216 G HA2 -0.098 nan 3.960 nan 0.000 0.283 216 G HA3 -0.098 nan 3.960 nan 0.000 0.283 216 G C -2.244 172.568 174.900 -0.148 0.000 1.308 216 G CA -0.729 44.470 45.100 0.165 0.000 0.892 216 G HN -0.765 7.814 8.290 0.175 -0.183 0.504 217 V N -0.400 119.291 119.914 -0.372 0.000 2.617 217 V HA -0.207 nan 4.120 nan 0.000 0.304 217 V C 0.308 176.248 176.094 -0.258 0.000 1.040 217 V CA 1.903 63.878 62.300 -0.542 0.000 1.149 217 V CB -0.860 30.715 31.823 -0.413 0.000 0.914 217 V HN -0.072 8.002 8.190 -0.194 0.000 0.487 218 T N 2.805 117.207 114.554 -0.254 0.000 2.986 218 T HA 0.342 nan 4.350 nan 0.000 0.264 218 T C -0.071 174.555 174.700 -0.123 0.000 0.964 218 T CA -0.405 61.617 62.100 -0.130 0.000 0.895 218 T CB 1.715 70.532 68.868 -0.086 0.000 1.163 218 T HN 0.630 8.550 8.240 -0.353 0.108 0.517 219 G N 1.159 109.858 108.800 -0.168 0.000 2.559 219 G HA2 0.395 nan 3.960 nan 0.000 0.291 219 G HA3 0.395 nan 3.960 nan 0.000 0.291 219 G C -3.505 171.308 174.900 -0.144 0.000 1.424 219 G CA 0.571 45.590 45.100 -0.136 0.000 0.786 219 G HN -0.517 7.629 8.290 -0.240 0.000 0.485 220 V N -0.597 119.244 119.914 -0.121 0.000 2.711 220 V HA 0.507 nan 4.120 nan 0.000 0.304 220 V C -1.951 174.088 176.094 -0.092 0.000 1.097 220 V CA -0.527 61.710 62.300 -0.105 0.000 0.906 220 V CB 4.092 35.845 31.823 -0.117 0.000 1.015 220 V HN 0.039 8.157 8.190 -0.120 0.000 0.427 221 R N 5.872 126.335 120.500 -0.061 0.000 2.295 221 R HA 0.747 nan 4.340 nan 0.000 0.324 221 R C -1.696 174.579 176.300 -0.041 0.000 0.968 221 R CA -1.374 54.697 56.100 -0.049 0.000 0.837 221 R CB 1.638 31.921 30.300 -0.028 0.000 1.133 221 R HN 0.503 8.744 8.270 -0.049 0.000 0.450 222 L N 2.964 124.159 121.223 -0.047 0.000 2.365 222 L HA 0.765 nan 4.340 nan 0.000 0.267 222 L C -0.872 175.990 176.870 -0.013 0.000 1.033 222 L CA -2.060 52.762 54.840 -0.031 0.000 0.802 222 L CB 1.813 43.843 42.059 -0.048 0.000 1.267 222 L HN 0.378 8.574 8.230 -0.057 0.000 0.457 223 R N -1.994 118.504 120.500 -0.003 0.000 2.752 223 R HA 0.307 nan 4.340 nan 0.000 0.271 223 R C -2.258 174.045 176.300 0.003 0.000 1.026 223 R CA -1.291 54.810 56.100 0.001 0.000 0.901 223 R CB 3.180 33.479 30.300 -0.001 0.000 1.243 223 R HN 0.026 8.296 8.270 -0.000 0.000 0.463 224 D N -2.337 118.064 120.400 0.002 0.000 10.807 224 D HA -0.368 nan 4.640 nan 0.000 0.359 224 D C -1.673 174.628 176.300 0.002 0.000 3.110 224 D CA 1.182 55.182 54.000 -0.001 0.000 2.589 224 D CB 0.540 41.336 40.800 -0.008 0.000 1.188 224 D HN -0.139 8.232 8.370 0.002 0.000 0.949 225 T N -1.035 113.516 114.554 -0.004 0.000 2.653 225 T HA 0.080 nan 4.350 nan 0.000 0.306 225 T C -1.991 172.700 174.700 -0.015 0.000 1.426 225 T CA -0.358 61.738 62.100 -0.006 0.000 1.008 225 T CB 1.948 70.819 68.868 0.004 0.000 1.692 225 T HN -0.080 8.155 8.240 -0.007 0.000 0.483 226 Q N 1.374 121.164 119.800 -0.017 0.000 2.381 226 Q HA -0.108 nan 4.340 nan 0.000 0.243 226 Q C -0.303 175.690 176.000 -0.013 0.000 1.154 226 Q CA 0.948 56.739 55.803 -0.020 0.000 0.899 226 Q CB -0.475 28.250 28.738 -0.022 0.000 1.396 226 Q HN 0.138 8.400 8.270 -0.014 0.000 0.485 227 N N 5.416 124.108 118.700 -0.013 0.000 2.573 227 N HA -0.389 nan 4.740 nan 0.000 0.275 227 N C -2.014 173.492 175.510 -0.006 0.000 1.208 227 N CA 0.706 53.750 53.050 -0.009 0.000 0.688 227 N CB -0.073 38.409 38.487 -0.009 0.000 0.882 227 N HN 0.232 8.602 8.380 -0.016 0.000 0.548 228 S N -0.164 115.533 115.700 -0.005 0.000 2.785 228 S HA -0.107 nan 4.470 nan 0.000 0.286 228 S C -3.041 171.558 174.600 -0.001 0.000 0.918 228 S CA -0.023 58.176 58.200 -0.002 0.000 0.866 228 S CB 1.232 64.432 63.200 0.000 0.000 1.087 228 S HN 0.004 8.310 8.310 -0.007 0.000 0.472 229 D N 4.093 124.493 120.400 -0.000 0.000 2.499 229 D HA 0.207 nan 4.640 nan 0.000 0.225 229 D C -0.905 175.397 176.300 0.003 0.000 1.124 229 D CA -0.875 53.125 54.000 0.000 0.000 0.938 229 D CB -0.134 40.666 40.800 -0.001 0.000 1.014 229 D HN 0.046 8.416 8.370 -0.000 0.000 0.517 230 N N 4.063 122.766 118.700 0.005 0.000 2.173 230 N HA -0.166 nan 4.740 nan 0.000 0.184 230 N C -0.703 174.812 175.510 0.008 0.000 1.025 230 N CA 1.279 54.334 53.050 0.008 0.000 0.852 230 N CB 0.626 39.121 38.487 0.014 0.000 0.998 230 N HN 0.047 8.430 8.380 0.005 0.000 0.427 231 I N -1.597 118.977 120.570 0.006 0.000 8.399 231 I HA -0.361 nan 4.170 nan 0.000 0.126 231 I C -1.678 174.439 176.117 0.001 0.000 1.785 231 I CA 0.758 62.059 61.300 0.001 0.000 2.148 231 I CB -0.335 37.664 38.000 -0.002 0.000 3.696 231 I HN -0.139 8.075 8.210 0.006 0.000 0.202 232 E N 6.686 126.883 120.200 -0.005 0.000 2.222 232 E HA 0.285 nan 4.350 nan 0.000 0.267 232 E C -1.477 175.099 176.600 -0.040 0.000 0.963 232 E CA -1.459 54.933 56.400 -0.013 0.000 0.837 232 E CB 2.943 32.638 29.700 -0.009 0.000 1.183 232 E HN -0.346 7.903 8.360 -0.008 0.106 0.403 233 S N 0.620 116.292 115.700 -0.047 0.000 2.532 233 S HA 0.573 nan 4.470 nan 0.000 0.299 233 S C -1.305 173.238 174.600 -0.095 0.000 1.105 233 S CA -0.992 57.170 58.200 -0.064 0.000 1.018 233 S CB 0.993 64.168 63.200 -0.042 0.000 1.021 233 S HN 0.172 8.462 8.310 -0.033 0.000 0.483 234 L N 5.933 127.075 121.223 -0.136 0.000 2.362 234 L HA 0.306 nan 4.340 nan 0.000 0.275 234 L C -1.747 175.032 176.870 -0.152 0.000 0.998 234 L CA -0.854 53.869 54.840 -0.195 0.000 0.820 234 L CB 3.201 45.068 42.059 -0.320 0.000 1.270 234 L HN 0.708 8.863 8.230 -0.125 0.000 0.415 235 D N 4.603 124.929 120.400 -0.125 0.000 2.347 235 D HA 0.173 nan 4.640 nan 0.000 0.235 235 D C -1.573 174.686 176.300 -0.068 0.000 1.149 235 D CA 0.532 54.485 54.000 -0.077 0.000 0.850 235 D CB 0.544 41.321 40.800 -0.038 0.000 1.061 235 D HN 0.107 8.400 8.370 -0.128 0.000 0.487 236 V N 2.801 122.675 119.914 -0.067 0.000 3.049 236 V HA 0.284 nan 4.120 nan 0.000 0.309 236 V C -1.708 174.367 176.094 -0.030 0.000 1.148 236 V CA -1.060 61.218 62.300 -0.036 0.000 0.990 236 V CB 4.190 35.970 31.823 -0.071 0.000 1.039 236 V HN -0.024 7.998 8.190 -0.083 0.118 0.430 237 A N 3.500 126.333 122.820 0.022 0.000 2.095 237 A HA 0.358 nan 4.320 nan 0.000 0.212 237 A C -1.095 176.463 177.584 -0.044 0.000 1.162 237 A CA 0.759 52.840 52.037 0.074 0.000 0.753 237 A CB 1.731 20.891 19.000 0.267 0.000 0.840 237 A HN 0.653 8.837 8.150 0.056 0.000 0.468 238 G N -4.810 103.819 108.800 -0.286 0.000 2.733 238 G HA2 0.431 nan 3.960 nan 0.000 0.297 238 G HA3 0.431 nan 3.960 nan 0.000 0.297 238 G C -3.346 171.317 174.900 -0.394 0.000 1.422 238 G CA -0.128 44.597 45.100 -0.625 0.000 0.942 238 G HN -0.923 7.270 8.290 -0.162 0.000 0.510 239 L N 1.390 122.345 121.223 -0.447 0.000 2.341 239 L HA 0.968 nan 4.340 nan 0.000 0.278 239 L C -2.436 174.176 176.870 -0.429 0.000 1.005 239 L CA -2.281 52.410 54.840 -0.250 0.000 0.818 239 L CB 3.395 45.370 42.059 -0.141 0.000 1.259 239 L HN 0.595 8.529 8.230 -0.493 0.000 0.418 240 F N 6.994 126.932 119.950 -0.020 0.000 2.325 240 F HA 0.357 nan 4.527 nan 0.000 0.369 240 F C -1.361 174.444 175.800 0.010 0.000 1.095 240 F CA -1.423 56.584 58.000 0.011 0.000 1.082 240 F CB 1.022 40.031 39.000 0.015 0.000 1.289 240 F HN 0.534 8.857 8.300 0.206 0.100 0.462 241 V N 5.254 125.219 119.914 0.085 0.000 2.427 241 V HA 0.251 nan 4.120 nan 0.000 0.268 241 V C -1.587 174.487 176.094 -0.034 0.000 1.046 241 V CA -1.418 60.896 62.300 0.024 0.000 0.970 241 V CB 0.212 32.039 31.823 0.006 0.000 1.001 241 V HN 0.109 8.327 8.190 0.048 0.000 0.476 242 A N 9.111 131.925 122.820 -0.009 0.000 3.214 242 A HA 0.546 nan 4.320 nan 0.000 0.304 242 A C -1.111 176.438 177.584 -0.058 0.000 0.969 242 A CA -0.917 51.100 52.037 -0.033 0.000 0.986 242 A CB 0.602 19.621 19.000 0.031 0.000 1.073 242 A HN 0.549 8.712 8.150 0.021 0.000 0.487 243 I N -7.346 113.160 120.570 -0.106 0.000 3.883 243 I HA 0.095 nan 4.170 nan 0.000 0.326 243 I C -0.576 175.485 176.117 -0.092 0.000 1.283 243 I CA -0.779 60.476 61.300 -0.076 0.000 1.161 243 I CB 0.201 38.168 38.000 -0.054 0.000 1.012 243 I HN -0.007 8.108 8.210 -0.158 0.000 0.421 244 G N -2.018 106.677 108.800 -0.175 0.000 2.406 244 G HA2 -0.217 nan 3.960 nan 0.000 0.680 244 G HA3 -0.217 nan 3.960 nan 0.000 0.680 244 G C -2.373 172.345 174.900 -0.303 0.000 1.338 244 G CA -0.816 44.200 45.100 -0.139 0.000 0.941 244 G HN -0.735 7.353 8.290 -0.254 0.050 0.633 245 H N -0.073 119.019 119.070 0.037 0.000 2.616 245 H HA 0.689 nan 4.556 nan 0.000 0.353 245 H C -0.871 174.472 175.328 0.026 0.000 1.170 245 H CA -1.633 54.445 56.048 0.050 0.000 1.212 245 H CB 3.366 33.203 29.762 0.125 0.000 1.653 245 H HN 0.189 8.594 8.280 0.208 0.000 0.537 246 S N 2.156 117.930 115.700 0.123 0.000 2.622 246 S HA 0.404 nan 4.470 nan 0.000 0.283 246 S C -1.866 172.722 174.600 -0.020 0.000 1.197 246 S CA -2.009 56.205 58.200 0.023 0.000 1.146 246 S CB 0.251 63.465 63.200 0.022 0.000 1.007 246 S HN 0.376 8.678 8.310 0.160 0.104 0.478 247 P HA -0.092 nan 4.420 nan 0.000 0.264 247 P C -0.983 176.257 177.300 -0.100 0.000 1.193 247 P CA -0.144 62.812 63.100 -0.240 0.000 0.763 247 P CB 0.047 31.332 31.700 -0.692 0.000 0.810 248 N N 5.327 124.015 118.700 -0.019 0.000 2.968 248 N HA 0.081 nan 4.740 nan 0.000 0.271 248 N C -0.614 174.934 175.510 0.064 0.000 1.174 248 N CA 0.474 53.536 53.050 0.020 0.000 1.096 248 N CB -0.739 37.777 38.487 0.049 0.000 1.403 248 N HN 0.243 8.621 8.380 -0.004 0.000 0.522 249 T N -4.648 109.929 114.554 0.038 0.000 3.275 249 T HA 0.324 nan 4.350 nan 0.000 0.298 249 T C 0.742 175.449 174.700 0.012 0.000 0.988 249 T CA -0.352 61.844 62.100 0.160 0.000 0.936 249 T CB 0.174 69.145 68.868 0.173 0.000 1.159 249 T HN -0.349 7.846 8.240 -0.016 0.034 0.519 250 A N 3.182 125.957 122.820 -0.075 0.000 1.972 250 A HA -0.210 nan 4.320 nan 0.000 0.219 250 A C 1.145 178.630 177.584 -0.165 0.000 1.169 250 A CA 2.809 54.793 52.037 -0.089 0.000 0.635 250 A CB -0.862 18.095 19.000 -0.072 0.000 0.810 250 A HN 0.306 8.415 8.150 -0.068 0.000 0.446 251 I N -3.129 117.234 120.570 -0.345 0.000 2.567 251 I HA -0.300 nan 4.170 nan 0.000 0.257 251 I C 0.110 175.878 176.117 -0.583 0.000 1.184 251 I CA 1.813 62.799 61.300 -0.523 0.000 1.451 251 I CB 0.132 37.695 38.000 -0.728 0.000 1.089 251 I HN -0.266 7.707 8.210 -0.354 0.025 0.441 252 F N -4.494 115.423 119.950 -0.055 0.000 2.695 252 F HA 0.125 nan 4.527 nan 0.000 0.303 252 F C -0.328 175.441 175.800 -0.052 0.000 1.091 252 F CA -1.361 56.602 58.000 -0.062 0.000 1.300 252 F CB 0.385 39.339 39.000 -0.078 0.000 1.071 252 F HN -0.805 7.113 8.300 -0.350 0.172 0.578 253 E N 1.127 121.362 120.200 0.058 0.000 2.417 253 E HA -0.284 nan 4.350 nan 0.000 0.261 253 E C 1.136 177.752 176.600 0.027 0.000 1.000 253 E CA 1.725 58.146 56.400 0.035 0.000 0.919 253 E CB -0.279 29.423 29.700 0.003 0.000 0.955 253 E HN -0.730 7.520 8.360 -0.007 0.106 0.455 254 G N 6.028 114.844 108.800 0.027 0.000 2.176 254 G HA2 -0.392 nan 3.960 nan 0.000 0.253 254 G HA3 -0.392 nan 3.960 nan 0.000 0.253 254 G C 0.138 175.054 174.900 0.026 0.000 0.979 254 G CA 0.643 45.755 45.100 0.020 0.000 0.641 254 G HN 0.834 9.140 8.290 0.027 0.000 0.530 255 Q N -0.824 119.002 119.800 0.042 0.000 2.511 255 Q HA 0.149 nan 4.340 nan 0.000 0.236 255 Q C 0.349 176.352 176.000 0.005 0.000 0.893 255 Q CA 1.127 56.953 55.803 0.039 0.000 0.947 255 Q CB 2.311 31.100 28.738 0.084 0.000 1.110 255 Q HN -0.116 8.118 8.270 0.059 0.072 0.591 256 L N -1.599 119.629 121.223 0.007 0.000 2.354 256 L HA 0.219 nan 4.340 nan 0.000 0.264 256 L C -1.230 175.624 176.870 -0.026 0.000 1.008 256 L CA -1.469 53.342 54.840 -0.049 0.000 0.819 256 L CB 2.696 44.682 42.059 -0.122 0.000 1.339 256 L HN -0.637 7.623 8.230 0.051 0.000 0.420 257 E N 1.406 121.582 120.200 -0.040 0.000 2.299 257 E HA -0.040 nan 4.350 nan 0.000 0.272 257 E C -1.332 175.260 176.600 -0.013 0.000 1.043 257 E CA 0.114 56.502 56.400 -0.020 0.000 0.895 257 E CB 0.577 30.265 29.700 -0.020 0.000 1.011 257 E HN -0.163 8.161 8.360 -0.060 0.000 0.432 258 L N 3.367 124.593 121.223 0.004 0.000 2.319 258 L HA 0.549 nan 4.340 nan 0.000 0.267 258 L C -0.798 176.088 176.870 0.027 0.000 1.011 258 L CA -1.486 53.365 54.840 0.017 0.000 0.818 258 L CB 2.288 44.355 42.059 0.014 0.000 1.316 258 L HN 0.266 8.499 8.230 0.005 0.000 0.432 259 E N 1.593 121.824 120.200 0.052 0.000 2.409 259 E HA 0.134 nan 4.350 nan 0.000 0.259 259 E C -0.859 175.781 176.600 0.067 0.000 0.932 259 E CA -0.596 55.832 56.400 0.047 0.000 0.809 259 E CB 1.481 31.214 29.700 0.054 0.000 1.341 259 E HN 0.566 8.870 8.360 0.074 0.100 0.405 260 N N 6.578 125.296 118.700 0.030 0.000 2.727 260 N HA -0.309 nan 4.740 nan 0.000 0.249 260 N C -0.568 174.936 175.510 -0.010 0.000 1.048 260 N CA 0.746 53.813 53.050 0.027 0.000 0.714 260 N CB -0.529 37.978 38.487 0.034 0.000 0.959 260 N HN 0.699 9.088 8.380 0.015 0.000 0.544 261 G N -8.145 100.623 108.800 -0.053 0.000 2.225 261 G HA2 -0.435 nan 3.960 nan 0.000 0.254 261 G HA3 -0.435 nan 3.960 nan 0.000 0.254 261 G C -1.004 173.745 174.900 -0.251 0.000 0.988 261 G CA 0.161 45.166 45.100 -0.158 0.000 0.625 261 G HN -0.086 8.179 8.290 -0.014 0.017 0.527 262 Y N 0.854 121.145 120.300 -0.015 0.000 2.304 262 Y HA 0.036 nan 4.550 nan 0.000 0.328 262 Y C -0.212 175.687 175.900 -0.002 0.000 1.123 262 Y CA 0.185 58.288 58.100 0.005 0.000 1.218 262 Y CB 0.670 39.144 38.460 0.024 0.000 1.207 262 Y HN -0.562 7.586 8.280 0.104 0.195 0.495 263 I N 3.362 123.998 120.570 0.109 0.000 2.533 263 I HA -0.185 nan 4.170 nan 0.000 0.284 263 I C -1.039 175.103 176.117 0.041 0.000 1.109 263 I CA 0.895 62.205 61.300 0.016 0.000 1.412 263 I CB 0.024 37.973 38.000 -0.085 0.000 1.396 263 I HN 0.113 8.391 8.210 0.113 0.000 0.543 264 K N 9.540 129.949 120.400 0.015 0.000 2.349 264 K HA 0.027 nan 4.320 nan 0.000 0.288 264 K C -1.522 175.067 176.600 -0.019 0.000 1.058 264 K CA 0.076 56.372 56.287 0.015 0.000 0.953 264 K CB 0.475 32.982 32.500 0.011 0.000 0.997 264 K HN -0.085 8.163 8.250 -0.003 0.000 0.477 265 V N -1.726 118.184 119.914 -0.006 0.000 3.096 265 V HA 0.500 nan 4.120 nan 0.000 0.319 265 V C 0.023 176.115 176.094 -0.005 0.000 1.103 265 V CA -2.970 59.320 62.300 -0.016 0.000 1.016 265 V CB 2.068 33.889 31.823 -0.003 0.000 1.090 265 V HN -0.016 8.182 8.190 0.013 0.000 0.449 266 Q N 2.177 121.976 119.800 -0.002 0.000 2.119 266 Q HA -0.249 nan 4.340 nan 0.000 0.201 266 Q C 0.646 176.655 176.000 0.015 0.000 0.972 266 Q CA 1.176 56.985 55.803 0.009 0.000 0.847 266 Q CB 0.684 29.434 28.738 0.020 0.000 0.903 266 Q HN 0.440 8.707 8.270 -0.004 0.000 0.433 267 S N -1.783 113.924 115.700 0.013 0.000 3.109 267 S HA -0.375 nan 4.470 nan 0.000 0.632 267 S C -0.679 173.922 174.600 0.001 0.000 2.927 267 S CA 0.900 59.102 58.200 0.002 0.000 3.233 267 S CB 0.076 63.275 63.200 -0.002 0.000 0.325 267 S HN -0.110 8.185 8.310 0.015 0.024 1.720 268 G N -1.268 107.521 108.800 -0.019 0.000 2.661 268 G HA2 -0.118 nan 3.960 nan 0.000 0.685 268 G HA3 -0.118 nan 3.960 nan 0.000 0.685 268 G C -0.631 174.210 174.900 -0.100 0.000 1.298 268 G CA -0.619 44.458 45.100 -0.038 0.000 0.855 268 G HN -0.254 8.021 8.290 -0.025 0.000 0.560 269 I N -4.679 115.752 120.570 -0.233 0.000 3.941 269 I HA 0.283 nan 4.170 nan 0.000 0.335 269 I C 0.044 175.923 176.117 -0.397 0.000 1.402 269 I CA 0.641 61.747 61.300 -0.323 0.000 1.112 269 I CB -0.244 37.533 38.000 -0.372 0.000 1.043 269 I HN 0.073 8.116 8.210 -0.280 0.000 0.395 270 H N 1.078 120.145 119.070 -0.006 0.000 2.512 270 H HA 0.182 nan 4.556 nan 0.000 0.276 270 H C 0.263 175.594 175.328 0.004 0.000 1.126 270 H CA -0.571 55.476 56.048 -0.001 0.000 1.060 270 H CB -0.442 29.322 29.762 0.003 0.000 1.646 270 H HN -0.084 8.096 8.280 -0.065 0.061 0.571 271 G N 0.111 108.949 108.800 0.065 0.000 2.756 271 G HA2 -0.412 nan 3.960 nan 0.000 0.678 271 G HA3 -0.412 nan 3.960 nan 0.000 0.678 271 G C -0.462 174.477 174.900 0.065 0.000 1.349 271 G CA -0.481 44.648 45.100 0.048 0.000 0.847 271 G HN -0.574 7.658 8.290 0.013 0.066 0.548 272 N N -1.813 116.926 118.700 0.065 0.000 2.708 272 N HA -0.453 nan 4.740 nan 0.000 0.249 272 N C 0.591 176.164 175.510 0.105 0.000 1.097 272 N CA 0.508 53.628 53.050 0.116 0.000 0.710 272 N CB -0.336 38.237 38.487 0.144 0.000 1.032 272 N HN 0.349 8.841 8.380 0.040 -0.088 0.551 273 A N -2.411 120.443 122.820 0.056 0.000 2.015 273 A HA -0.224 nan 4.320 nan 0.000 0.219 273 A C 1.028 178.642 177.584 0.050 0.000 1.163 273 A CA 2.754 54.812 52.037 0.034 0.000 0.646 273 A CB -0.136 18.860 19.000 -0.005 0.000 0.806 273 A HN 0.442 8.592 8.150 0.031 0.019 0.448 274 T N -5.830 108.780 114.554 0.092 0.000 3.107 274 T HA -0.031 nan 4.350 nan 0.000 0.249 274 T C 0.030 174.843 174.700 0.189 0.000 1.096 274 T CA -0.552 61.618 62.100 0.117 0.000 1.012 274 T CB -0.417 68.511 68.868 0.100 0.000 0.977 274 T HN -0.144 8.444 8.240 0.096 -0.291 0.527 275 Q N 2.315 122.232 119.800 0.195 0.000 2.313 275 Q HA -0.037 nan 4.340 nan 0.000 0.266 275 Q C 0.340 176.257 176.000 -0.138 0.000 0.989 275 Q CA 0.231 56.002 55.803 -0.052 0.000 0.890 275 Q CB 1.074 29.772 28.738 -0.066 0.000 1.200 275 Q HN -0.652 7.675 8.270 0.194 0.060 0.396 276 T N 2.591 116.989 114.554 -0.260 0.000 2.889 276 T HA 0.123 nan 4.350 nan 0.000 0.340 276 T C 0.585 175.173 174.700 -0.186 0.000 1.145 276 T CA -0.792 61.181 62.100 -0.213 0.000 0.986 276 T CB 0.366 69.064 68.868 -0.284 0.000 1.461 276 T HN 0.411 8.408 8.240 -0.406 0.000 0.541 277 S N -0.875 114.734 115.700 -0.152 0.000 2.515 277 S HA -0.020 nan 4.470 nan 0.000 0.231 277 S C 0.417 174.943 174.600 -0.125 0.000 0.987 277 S CA 1.780 59.913 58.200 -0.111 0.000 0.936 277 S CB 0.221 63.375 63.200 -0.077 0.000 0.766 277 S HN 0.271 8.490 8.310 -0.153 0.000 0.528 278 I N 3.922 124.379 120.570 -0.190 0.000 2.336 278 I HA 0.383 nan 4.170 nan 0.000 0.292 278 I C -2.299 173.661 176.117 -0.261 0.000 0.991 278 I CA -3.180 58.014 61.300 -0.176 0.000 1.227 278 I CB 0.914 38.796 38.000 -0.197 0.000 1.366 278 I HN -0.684 7.343 8.210 -0.241 0.039 0.466 279 P HA -0.094 nan 4.420 nan 0.000 0.263 279 P C -0.195 176.873 177.300 -0.386 0.000 1.195 279 P CA 1.230 64.202 63.100 -0.213 0.000 0.762 279 P CB 0.035 31.748 31.700 0.021 0.000 0.799 280 G N 1.291 109.480 108.800 -1.017 0.000 2.213 280 G HA2 -0.351 nan 3.960 nan 0.000 0.236 280 G HA3 -0.351 nan 3.960 nan 0.000 0.236 280 G C -1.445 172.992 174.900 -0.772 0.000 0.991 280 G CA 0.349 44.764 45.100 -1.141 0.000 0.629 280 G HN 0.252 7.870 8.290 -1.121 0.000 0.517 281 V N 1.477 120.804 119.914 -0.979 0.000 2.417 281 V HA 0.832 nan 4.120 nan 0.000 0.291 281 V C -1.563 173.924 176.094 -1.013 0.000 1.024 281 V CA -1.102 60.703 62.300 -0.826 0.000 0.861 281 V CB 0.726 32.115 31.823 -0.723 0.000 0.985 281 V HN -0.623 6.949 8.190 -0.905 0.075 0.436 282 F N 5.374 125.179 119.950 -0.240 0.000 2.593 282 F HA 0.853 nan 4.527 nan 0.000 0.320 282 F C -2.080 173.609 175.800 -0.186 0.000 1.060 282 F CA -2.336 55.556 58.000 -0.181 0.000 0.940 282 F CB 4.600 43.520 39.000 -0.133 0.000 1.268 282 F HN 0.910 9.083 8.300 -0.212 0.000 0.475 283 A N -0.438 122.399 122.820 0.028 0.000 2.475 283 A HA 0.856 nan 4.320 nan 0.000 0.301 283 A C -2.322 175.262 177.584 0.000 0.000 1.059 283 A CA -1.056 50.958 52.037 -0.039 0.000 0.710 283 A CB 2.856 21.799 19.000 -0.094 0.000 1.288 283 A HN 0.416 8.615 8.150 0.083 0.000 0.408 284 A N 0.975 123.790 122.820 -0.007 0.000 2.556 284 A HA 0.751 nan 4.320 nan 0.000 0.294 284 A C -1.569 176.024 177.584 0.016 0.000 1.091 284 A CA -1.405 50.633 52.037 0.001 0.000 0.704 284 A CB 2.347 21.342 19.000 -0.009 0.000 1.300 284 A HN 0.496 8.633 8.150 -0.021 0.000 0.406 285 G N 1.554 110.371 108.800 0.027 0.000 2.568 285 G HA2 -0.360 nan 3.960 nan 0.000 0.222 285 G HA3 -0.360 nan 3.960 nan 0.000 0.222 285 G C 0.350 175.290 174.900 0.067 0.000 1.321 285 G CA 0.067 45.196 45.100 0.048 0.000 0.893 285 G HN 0.125 8.426 8.290 0.019 0.000 0.569 286 D N 1.999 122.449 120.400 0.082 0.000 2.264 286 D HA -0.070 nan 4.640 nan 0.000 0.208 286 D C 2.134 178.558 176.300 0.206 0.000 0.966 286 D CA 2.479 56.545 54.000 0.111 0.000 0.864 286 D CB -0.198 40.662 40.800 0.100 0.000 0.933 286 D HN 0.294 8.710 8.370 0.077 0.000 0.499 287 V N -0.464 119.546 119.914 0.159 0.000 2.759 287 V HA -0.238 nan 4.120 nan 0.000 0.256 287 V C -0.046 176.199 176.094 0.252 0.000 1.080 287 V CA 2.749 65.149 62.300 0.167 0.000 1.101 287 V CB -0.072 31.790 31.823 0.065 0.000 0.698 287 V HN -0.059 8.160 8.190 0.105 0.034 0.477 288 M N -8.728 110.981 119.600 0.183 0.000 2.347 288 M HA 0.306 nan 4.480 nan 0.000 0.302 288 M C -1.237 175.122 176.300 0.099 0.000 1.051 288 M CA -1.932 53.460 55.300 0.153 0.000 0.988 288 M CB 0.103 32.739 32.600 0.060 0.000 1.475 288 M HN -0.647 7.691 8.290 0.129 0.029 0.530 289 D N 1.148 121.587 120.400 0.064 0.000 2.473 289 D HA 0.134 nan 4.640 nan 0.000 0.253 289 D C -0.551 175.594 176.300 -0.257 0.000 1.233 289 D CA -0.378 53.568 54.000 -0.090 0.000 0.908 289 D CB 1.627 42.425 40.800 -0.004 0.000 1.170 289 D HN -0.722 7.549 8.370 0.149 0.188 0.558 290 H N 1.082 119.805 119.070 -0.579 0.000 2.517 290 H HA 0.139 nan 4.556 nan 0.000 0.282 290 H C -0.770 174.286 175.328 -0.453 0.000 1.023 290 H CA -0.496 55.118 56.048 -0.723 0.000 1.169 290 H CB 0.202 29.275 29.762 -1.149 0.000 1.454 290 H HN 0.269 8.181 8.280 -0.612 0.000 0.556 291 I N -0.374 119.819 120.570 -0.628 0.000 2.899 291 I HA -0.202 nan 4.170 nan 0.000 0.257 291 I C 0.586 176.302 176.117 -0.668 0.000 1.115 291 I CA 1.901 62.770 61.300 -0.718 0.000 1.451 291 I CB 0.886 38.269 38.000 -1.028 0.000 1.251 291 I HN -0.530 7.508 8.210 -0.582 -0.177 0.456 292 Y N -3.527 116.664 120.300 -0.182 0.000 2.301 292 Y HA -0.086 nan 4.550 nan 0.000 0.295 292 Y C 0.111 175.944 175.900 -0.111 0.000 1.126 292 Y CA 0.841 58.861 58.100 -0.133 0.000 1.154 292 Y CB 1.289 39.683 38.460 -0.109 0.000 1.075 292 Y HN -0.619 7.932 8.280 -0.301 -0.451 0.534 293 R N -3.779 116.745 120.500 0.040 0.000 3.188 293 R HA -0.395 nan 4.340 nan 0.000 0.247 293 R C -0.778 175.554 176.300 0.053 0.000 0.918 293 R CA 0.775 56.879 56.100 0.007 0.000 0.629 293 R CB -2.535 27.713 30.300 -0.086 0.000 1.087 293 R HN -0.375 8.213 8.270 0.048 -0.290 0.462 294 Q N -2.612 117.239 119.800 0.085 0.000 2.399 294 Q HA 0.330 nan 4.340 nan 0.000 0.276 294 Q C -0.029 176.054 176.000 0.138 0.000 1.098 294 Q CA -1.818 54.048 55.803 0.105 0.000 0.827 294 Q CB 2.511 31.303 28.738 0.089 0.000 1.386 294 Q HN -0.723 7.604 8.270 0.093 0.000 0.443 295 A N 2.843 125.781 122.820 0.197 0.000 1.969 295 A HA -0.222 nan 4.320 nan 0.000 0.218 295 A C 1.355 179.181 177.584 0.402 0.000 1.169 295 A CA 3.052 55.251 52.037 0.270 0.000 0.635 295 A CB -0.593 18.578 19.000 0.285 0.000 0.810 295 A HN 0.572 8.840 8.150 0.196 0.000 0.445 296 I N -3.149 117.614 120.570 0.322 0.000 2.439 296 I HA -0.244 nan 4.170 nan 0.000 0.251 296 I C 0.574 176.717 176.117 0.043 0.000 1.139 296 I CA 1.348 62.728 61.300 0.133 0.000 1.438 296 I CB -0.395 37.540 38.000 -0.108 0.000 1.085 296 I HN -0.107 8.242 8.210 0.260 0.016 0.427 297 T N -3.750 110.822 114.554 0.029 0.000 2.985 297 T HA -0.132 nan 4.350 nan 0.000 0.266 297 T C 2.525 177.237 174.700 0.020 0.000 1.076 297 T CA 3.342 65.429 62.100 -0.023 0.000 1.135 297 T CB -0.930 67.911 68.868 -0.045 0.000 0.890 297 T HN -0.052 8.221 8.240 0.056 0.000 0.480 298 S N 3.443 119.189 115.700 0.076 0.000 2.387 298 S HA -0.295 nan 4.470 nan 0.000 0.226 298 S C 1.635 176.285 174.600 0.084 0.000 1.026 298 S CA 3.058 61.305 58.200 0.078 0.000 0.972 298 S CB -0.232 63.029 63.200 0.101 0.000 0.814 298 S HN -0.357 7.934 8.310 0.107 0.082 0.477 299 A N 0.710 123.617 122.820 0.145 0.000 1.930 299 A HA -0.133 nan 4.320 nan 0.000 0.217 299 A C 1.847 179.457 177.584 0.044 0.000 1.175 299 A CA 2.868 54.999 52.037 0.157 0.000 0.627 299 A CB -0.789 18.413 19.000 0.336 0.000 0.815 299 A HN -0.081 8.188 8.150 0.198 0.000 0.443 300 G N -2.351 106.447 108.800 -0.004 0.000 2.421 300 G HA2 -0.427 nan 3.960 nan 0.000 0.216 300 G HA3 -0.427 nan 3.960 nan 0.000 0.216 300 G C 1.116 175.953 174.900 -0.104 0.000 1.171 300 G CA 2.224 47.275 45.100 -0.082 0.000 0.775 300 G HN -0.050 8.251 8.290 0.019 0.000 0.543 301 T N 0.387 114.901 114.554 -0.067 0.000 2.951 301 T HA -0.120 nan 4.350 nan 0.000 0.268 301 T C 2.323 176.979 174.700 -0.072 0.000 1.073 301 T CA 3.378 65.438 62.100 -0.067 0.000 1.134 301 T CB -0.663 68.185 68.868 -0.033 0.000 0.884 301 T HN -0.219 7.997 8.240 -0.041 0.000 0.479 302 G N 1.705 110.475 108.800 -0.051 0.000 2.446 302 G HA2 -0.398 nan 3.960 nan 0.000 0.217 302 G HA3 -0.398 nan 3.960 nan 0.000 0.217 302 G C 0.130 174.960 174.900 -0.116 0.000 1.168 302 G CA 2.054 47.126 45.100 -0.046 0.000 0.771 302 G HN -0.158 8.015 8.290 -0.025 0.102 0.551 303 C N 2.822 121.994 119.300 -0.213 0.000 2.413 303 C HA -0.317 nan 4.460 nan 0.000 0.276 303 C C 1.938 176.687 174.990 -0.401 0.000 1.236 303 C CA 3.305 62.017 59.018 -0.510 0.000 1.735 303 C CB -1.362 25.929 27.740 -0.749 0.000 2.031 303 C HN -0.181 7.952 8.230 -0.162 0.000 0.474 304 M N -0.284 119.154 119.600 -0.269 0.000 2.159 304 M HA -0.465 nan 4.480 nan 0.000 0.263 304 M C 2.150 178.329 176.300 -0.202 0.000 1.063 304 M CA 3.914 59.091 55.300 -0.206 0.000 1.110 304 M CB -0.179 32.337 32.600 -0.140 0.000 1.374 304 M HN -0.423 7.657 8.290 -0.230 0.072 0.411 305 A N -1.251 121.461 122.820 -0.179 0.000 1.898 305 A HA -0.287 nan 4.320 nan 0.000 0.216 305 A C 1.802 179.199 177.584 -0.311 0.000 1.181 305 A CA 3.064 54.971 52.037 -0.217 0.000 0.620 305 A CB -1.123 17.819 19.000 -0.097 0.000 0.819 305 A HN 0.073 8.119 8.150 -0.151 0.013 0.442 306 A N -1.435 121.264 122.820 -0.201 0.000 1.930 306 A HA -0.231 nan 4.320 nan 0.000 0.217 306 A C 2.089 179.574 177.584 -0.165 0.000 1.175 306 A CA 2.951 54.900 52.037 -0.147 0.000 0.627 306 A CB -0.703 18.281 19.000 -0.026 0.000 0.815 306 A HN -0.355 7.691 8.150 -0.175 0.000 0.443 307 L N -2.940 118.177 121.223 -0.177 0.000 2.179 307 L HA -0.368 nan 4.340 nan 0.000 0.208 307 L C 2.137 178.898 176.870 -0.181 0.000 1.096 307 L CA 2.725 57.483 54.840 -0.137 0.000 0.779 307 L CB -0.491 41.493 42.059 -0.125 0.000 0.922 307 L HN -0.310 7.795 8.230 -0.208 0.000 0.443 308 D N -0.077 120.141 120.400 -0.303 0.000 2.117 308 D HA -0.227 nan 4.640 nan 0.000 0.198 308 D C 2.192 178.143 176.300 -0.580 0.000 0.982 308 D CA 3.473 57.241 54.000 -0.387 0.000 0.828 308 D CB -0.602 39.897 40.800 -0.503 0.000 0.967 308 D HN 0.030 8.205 8.370 -0.326 0.000 0.464 309 A N -0.327 121.985 122.820 -0.845 0.000 1.908 309 A HA -0.276 nan 4.320 nan 0.000 0.218 309 A C 1.959 179.504 177.584 -0.065 0.000 1.181 309 A CA 3.313 55.035 52.037 -0.524 0.000 0.627 309 A CB -0.861 17.936 19.000 -0.338 0.000 0.818 309 A HN 0.081 7.756 8.150 -0.791 0.000 0.445 310 E N -1.334 118.816 120.200 -0.083 0.000 2.051 310 E HA -0.331 nan 4.350 nan 0.000 0.192 310 E C 2.599 179.207 176.600 0.013 0.000 0.991 310 E CA 3.111 59.503 56.400 -0.013 0.000 0.799 310 E CB -0.161 29.524 29.700 -0.025 0.000 0.748 310 E HN -0.269 8.001 8.360 -0.150 0.000 0.449 311 R N -2.003 118.500 120.500 0.004 0.000 2.096 311 R HA -0.318 nan 4.340 nan 0.000 0.235 311 R C 2.258 178.613 176.300 0.093 0.000 1.127 311 R CA 3.109 59.231 56.100 0.036 0.000 0.968 311 R CB 0.024 30.344 30.300 0.033 0.000 0.861 311 R HN -0.436 7.809 8.270 -0.043 0.000 0.440 312 Y N 1.258 121.588 120.300 0.050 0.000 2.163 312 Y HA -0.313 nan 4.550 nan 0.000 0.288 312 Y C 2.227 178.188 175.900 0.102 0.000 1.136 312 Y CA 3.431 61.614 58.100 0.138 0.000 1.147 312 Y CB -0.021 38.639 38.460 0.334 0.000 0.987 312 Y HN -0.177 8.152 8.280 0.217 0.081 0.509 313 L N -3.077 118.173 121.223 0.046 0.000 2.265 313 L HA -0.325 nan 4.340 nan 0.000 0.215 313 L C 1.094 177.911 176.870 -0.089 0.000 1.117 313 L CA 2.071 56.884 54.840 -0.046 0.000 0.782 313 L CB -0.301 41.809 42.059 0.086 0.000 0.914 313 L HN -0.219 8.135 8.230 0.206 0.000 0.441 314 D N -3.060 117.303 120.400 -0.061 0.000 2.388 314 D HA 0.088 nan 4.640 nan 0.000 0.221 314 D C 0.332 176.593 176.300 -0.065 0.000 1.133 314 D CA -0.732 53.238 54.000 -0.051 0.000 0.831 314 D CB 0.877 41.665 40.800 -0.020 0.000 0.962 314 D HN -0.651 7.562 8.370 -0.028 0.141 0.502 315 G N -0.740 107.991 108.800 -0.116 0.000 2.143 315 G HA2 -0.466 nan 3.960 nan 0.000 0.248 315 G HA3 -0.466 nan 3.960 nan 0.000 0.248 315 G C -0.800 174.075 174.900 -0.042 0.000 0.991 315 G CA 0.566 45.607 45.100 -0.097 0.000 0.689 315 G HN -0.401 7.615 8.290 -0.185 0.163 0.522 316 L N 0.000 121.215 121.223 -0.013 0.000 2.949 316 L HA 0.000 nan 4.340 nan 0.000 0.249 316 L CA 0.000 54.853 54.840 0.022 0.000 0.813 316 L CB 0.000 42.072 42.059 0.022 0.000 0.961 316 L HN 0.000 8.182 8.230 -0.019 0.037 0.502