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 1lo3_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQVS IFcTSSQTIV HTNGNTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVETEDLGI YYcFQGSHFP DATA SEQUENCE LAFGAGTKLE LKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEXC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.004 0.000 2.045 1 D CA 0.000 54.000 54.000 0.000 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 V N 2.740 122.651 119.914 -0.005 0.000 2.385 2 V HA 0.370 4.490 4.120 0.001 0.000 0.269 2 V C 0.217 176.304 176.094 -0.011 0.000 1.043 2 V CA -0.525 61.773 62.300 -0.003 0.000 0.906 2 V CB 0.683 32.511 31.823 0.008 0.000 0.995 2 V HN 0.402 nan 8.190 nan 0.000 0.467 3 L N 5.988 127.216 121.223 0.009 0.000 2.276 3 L HA 0.496 4.836 4.340 0.001 0.000 0.286 3 L C -0.099 176.787 176.870 0.026 0.000 1.061 3 L CA -0.391 54.462 54.840 0.021 0.000 0.807 3 L CB 1.309 43.388 42.059 0.034 0.000 1.177 3 L HN 0.454 nan 8.230 nan 0.000 0.429 4 M N 2.720 122.335 119.600 0.026 0.000 2.144 4 M HA 0.322 4.802 4.480 0.001 0.000 0.356 4 M C -0.175 176.173 176.300 0.080 0.000 1.217 4 M CA -0.222 55.098 55.300 0.033 0.000 1.087 4 M CB 1.001 33.597 32.600 -0.006 0.000 1.609 4 M HN 0.414 nan 8.290 nan 0.000 0.467 5 T N 3.695 118.308 114.554 0.099 0.000 2.809 5 T HA 0.502 4.852 4.350 0.001 0.000 0.284 5 T C -0.185 174.607 174.700 0.153 0.000 0.992 5 T CA -0.671 61.498 62.100 0.115 0.000 0.957 5 T CB 1.598 70.525 68.868 0.099 0.000 0.942 5 T HN 0.489 nan 8.240 nan 0.000 0.439 6 Q N 1.872 121.768 119.800 0.160 0.000 2.282 6 Q HA 0.689 5.030 4.340 0.001 0.000 0.260 6 Q C -0.405 175.701 176.000 0.177 0.000 0.964 6 Q CA -0.826 55.098 55.803 0.202 0.000 0.880 6 Q CB 1.885 30.749 28.738 0.211 0.000 1.286 6 Q HN 0.828 nan 8.270 nan 0.000 0.445 7 T N -0.706 113.975 114.554 0.212 0.000 2.956 7 T HA 0.621 4.971 4.350 0.001 0.000 0.312 7 T C -2.780 172.043 174.700 0.205 0.000 1.151 7 T CA -1.621 60.581 62.100 0.171 0.000 1.024 7 T CB 1.884 70.834 68.868 0.137 0.000 1.140 7 T HN 0.298 nan 8.240 nan 0.000 0.473 8 P HA 0.420 nan 4.420 nan 0.000 0.282 8 P C 0.636 177.987 177.300 0.084 0.000 1.287 8 P CA -0.872 62.284 63.100 0.093 0.000 0.792 8 P CB 1.330 33.071 31.700 0.068 0.000 1.163 9 L N -1.040 120.215 121.223 0.054 0.000 2.478 9 L HA 0.051 4.392 4.340 0.001 0.000 0.223 9 L C 1.235 178.126 176.870 0.035 0.000 1.140 9 L CA 1.022 55.888 54.840 0.043 0.000 0.842 9 L CB -0.166 41.903 42.059 0.017 0.000 0.953 9 L HN 0.412 nan 8.230 nan 0.000 0.452 10 S N 0.174 115.896 115.700 0.036 0.000 2.668 10 S HA 0.412 4.882 4.470 0.001 0.000 0.277 10 S C -1.241 173.391 174.600 0.054 0.000 1.170 10 S CA -0.624 57.600 58.200 0.040 0.000 0.994 10 S CB 1.483 64.684 63.200 0.002 0.000 1.051 10 S HN 0.026 nan 8.310 nan 0.000 0.484 11 L N 7.238 128.505 121.223 0.073 0.000 2.337 11 L HA 0.638 4.978 4.340 0.001 0.000 0.269 11 L C -2.447 174.476 176.870 0.087 0.000 1.018 11 L CA -1.834 53.047 54.840 0.069 0.000 0.876 11 L CB 1.402 43.490 42.059 0.049 0.000 1.236 11 L HN 0.426 nan 8.230 nan 0.000 0.436 12 P HA 0.232 nan 4.420 nan 0.000 0.276 12 P C -0.985 176.377 177.300 0.104 0.000 1.243 12 P CA 0.034 63.222 63.100 0.147 0.000 0.768 12 P CB 1.338 33.154 31.700 0.193 0.000 0.856 13 V N 0.444 120.412 119.914 0.089 0.000 3.114 13 V HA 0.685 4.806 4.120 0.001 0.000 0.308 13 V C -0.492 175.624 176.094 0.037 0.000 1.168 13 V CA -0.879 61.450 62.300 0.049 0.000 1.015 13 V CB 2.033 33.869 31.823 0.022 0.000 1.050 13 V HN 0.406 nan 8.190 nan 0.000 0.433 14 S N 2.592 118.301 115.700 0.016 0.000 2.565 14 S HA 0.735 5.205 4.470 0.001 0.000 0.290 14 S C -0.217 174.378 174.600 -0.007 0.000 1.150 14 S CA -0.693 57.509 58.200 0.002 0.000 1.058 14 S CB 1.343 64.541 63.200 -0.003 0.000 1.032 14 S HN 0.769 nan 8.310 nan 0.000 0.510 15 L N 2.008 123.225 121.223 -0.010 0.000 2.490 15 L HA 0.349 4.690 4.340 0.001 0.000 0.274 15 L C 1.515 178.370 176.870 -0.025 0.000 1.201 15 L CA 0.635 55.466 54.840 -0.016 0.000 0.869 15 L CB -0.220 41.831 42.059 -0.013 0.000 1.123 15 L HN 1.084 nan 8.230 nan 0.000 0.484 16 G N 1.224 110.002 108.800 -0.036 0.000 2.195 16 G HA2 -0.219 3.741 3.960 0.001 0.000 0.246 16 G HA3 -0.219 3.741 3.960 0.001 0.000 0.246 16 G C -0.059 174.811 174.900 -0.050 0.000 0.984 16 G CA -0.256 44.818 45.100 -0.043 0.000 0.633 16 G HN 0.620 nan 8.290 nan 0.000 0.525 17 D N 0.628 120.998 120.400 -0.049 0.000 2.345 17 D HA 0.441 5.081 4.640 0.001 0.000 0.247 17 D C 0.634 176.887 176.300 -0.079 0.000 1.108 17 D CA 0.075 54.044 54.000 -0.051 0.000 0.894 17 D CB 0.958 41.736 40.800 -0.036 0.000 1.203 17 D HN 0.504 nan 8.370 nan 0.000 0.430 18 Q N 1.618 121.372 119.800 -0.076 0.000 2.314 18 Q HA 0.406 4.746 4.340 0.001 0.000 0.257 18 Q C -0.957 174.982 176.000 -0.103 0.000 0.975 18 Q CA -0.639 55.104 55.803 -0.100 0.000 0.933 18 Q CB 0.683 29.373 28.738 -0.080 0.000 1.195 18 Q HN 0.377 nan 8.270 nan 0.000 0.426 19 V N 0.887 120.711 119.914 -0.149 0.000 2.815 19 V HA 0.804 4.924 4.120 0.001 0.000 0.314 19 V C -0.672 175.279 176.094 -0.237 0.000 1.064 19 V CA -0.673 61.531 62.300 -0.159 0.000 0.952 19 V CB 2.170 33.894 31.823 -0.165 0.000 1.020 19 V HN 0.680 nan 8.190 nan 0.000 0.439 20 S N 3.728 119.282 115.700 -0.244 0.000 2.532 20 S HA 0.755 5.225 4.470 0.001 0.000 0.299 20 S C -0.636 173.614 174.600 -0.584 0.000 1.105 20 S CA -0.418 57.500 58.200 -0.470 0.000 1.018 20 S CB 1.246 64.195 63.200 -0.418 0.000 1.021 20 S HN 0.727 nan 8.310 nan 0.000 0.483 21 I N 3.352 123.473 120.570 -0.749 0.000 2.433 21 I HA 0.492 4.663 4.170 0.001 0.000 0.292 21 I C -1.179 174.609 176.117 -0.549 0.000 1.001 21 I CA -0.572 60.444 61.300 -0.475 0.000 1.119 21 I CB 1.244 39.021 38.000 -0.372 0.000 1.289 21 I HN 0.484 nan 8.210 nan 0.000 0.438 22 F N 4.739 124.787 119.950 0.164 0.000 2.483 22 F HA 0.621 5.148 4.527 0.001 0.000 0.329 22 F C 0.109 176.148 175.800 0.398 0.000 1.064 22 F CA -0.710 57.453 58.000 0.273 0.000 0.986 22 F CB 1.643 40.732 39.000 0.149 0.000 1.218 22 F HN 0.351 nan 8.300 nan 0.000 0.484 23 c N 1.972 120.934 118.600 0.603 0.000 2.642 23 c HA 0.763 5.333 4.570 0.001 0.000 0.344 23 c C -0.860 173.461 174.090 0.385 0.000 1.110 23 c CA -0.258 56.316 56.329 0.409 0.000 1.298 23 c CB 0.215 42.874 42.510 0.247 0.000 1.827 23 c HN 0.968 nan 8.230 nan 0.000 0.467 24 T N 2.789 117.503 114.554 0.267 0.000 2.863 24 T HA 0.761 5.112 4.350 0.001 0.000 0.285 24 T C -0.168 174.642 174.700 0.184 0.000 1.009 24 T CA -0.379 61.865 62.100 0.240 0.000 0.989 24 T CB 1.508 70.469 68.868 0.154 0.000 1.004 24 T HN 1.082 nan 8.240 nan 0.000 0.455 25 S N 1.123 116.950 115.700 0.211 0.000 2.541 25 S HA 0.371 4.841 4.470 0.001 0.000 0.283 25 S C 1.300 175.959 174.600 0.099 0.000 1.196 25 S CA -0.426 57.853 58.200 0.131 0.000 1.062 25 S CB 1.277 64.568 63.200 0.152 0.000 1.009 25 S HN 0.961 nan 8.310 nan 0.000 0.502 26 S N 0.709 116.447 115.700 0.063 0.000 2.595 26 S HA 0.033 4.503 4.470 0.001 0.000 0.235 26 S C 0.497 175.123 174.600 0.044 0.000 0.974 26 S CA 0.048 58.277 58.200 0.048 0.000 0.942 26 S CB -0.930 62.289 63.200 0.033 0.000 0.766 26 S HN 0.940 nan 8.310 nan 0.000 0.536 27 Q N -0.716 119.120 119.800 0.060 0.000 2.874 27 Q HA 0.299 4.639 4.340 0.001 0.000 0.303 27 Q C -1.293 174.765 176.000 0.097 0.000 0.876 27 Q CA -1.033 54.804 55.803 0.057 0.000 0.765 27 Q CB -0.043 28.710 28.738 0.026 0.000 1.478 27 Q HN 0.199 nan 8.270 nan 0.000 0.434 28 T N -0.471 114.144 114.554 0.101 0.000 2.937 28 T HA 0.405 4.756 4.350 0.001 0.000 0.316 28 T C 0.794 175.610 174.700 0.194 0.000 1.079 28 T CA -0.247 61.939 62.100 0.142 0.000 1.131 28 T CB -0.110 68.828 68.868 0.117 0.000 1.000 28 T HN 0.614 nan 8.240 nan 0.000 0.549 29 I N -0.752 119.904 120.570 0.143 0.000 2.905 29 I HA 0.583 4.754 4.170 0.001 0.000 0.297 29 I C -1.115 174.931 176.117 -0.118 0.000 1.358 29 I CA -1.132 60.157 61.300 -0.019 0.000 0.975 29 I CB 0.625 38.548 38.000 -0.128 0.000 1.857 29 I HN 0.277 nan 8.210 nan 0.000 0.612 30 V N 3.425 123.294 119.914 -0.075 0.000 2.417 30 V HA 0.363 4.483 4.120 0.001 0.000 0.291 30 V C 0.359 176.377 176.094 -0.128 0.000 1.024 30 V CA -0.460 61.796 62.300 -0.074 0.000 0.861 30 V CB 1.470 33.304 31.823 0.018 0.000 0.985 30 V HN 0.550 nan 8.190 nan 0.000 0.436 31 H N 3.050 122.005 119.070 -0.192 0.000 2.730 31 H HA 0.050 4.607 4.556 0.001 0.000 0.376 31 H C 1.358 176.690 175.328 0.007 0.000 1.299 31 H CA 0.903 56.900 56.048 -0.085 0.000 1.447 31 H CB 1.783 31.583 29.762 0.063 0.000 1.493 31 H HN 0.830 nan 8.280 nan 0.000 0.619 32 T N -1.073 113.469 114.554 -0.019 0.000 3.072 32 T HA -0.139 4.212 4.350 0.001 0.000 0.266 32 T C 1.109 175.922 174.700 0.189 0.000 1.127 32 T CA 1.052 63.204 62.100 0.087 0.000 1.107 32 T CB -0.442 68.444 68.868 0.030 0.000 0.910 32 T HN 0.750 nan 8.240 nan 0.000 0.513 33 N N 0.375 119.285 118.700 0.350 0.000 2.314 33 N HA 0.336 5.076 4.740 0.001 0.000 0.200 33 N C 1.548 177.112 175.510 0.090 0.000 1.135 33 N CA 0.058 53.223 53.050 0.193 0.000 0.835 33 N CB -0.031 38.558 38.487 0.170 0.000 0.989 33 N HN 0.459 nan 8.380 nan 0.000 0.478 34 G N 0.482 109.328 108.800 0.076 0.000 2.253 34 G HA2 -0.277 3.683 3.960 0.001 0.000 0.251 34 G HA3 -0.277 3.683 3.960 0.001 0.000 0.251 34 G C -0.342 174.526 174.900 -0.053 0.000 0.998 34 G CA -0.196 44.913 45.100 0.015 0.000 0.621 34 G HN 0.455 nan 8.290 nan 0.000 0.524 35 N N 0.967 119.587 118.700 -0.133 0.000 2.524 35 N HA 0.485 5.225 4.740 0.001 0.000 0.283 35 N C -0.464 174.760 175.510 -0.477 0.000 1.142 35 N CA 0.326 53.161 53.050 -0.358 0.000 0.984 35 N CB 1.189 39.316 38.487 -0.600 0.000 1.155 35 N HN 0.122 nan 8.380 nan 0.000 0.467 36 T N 2.441 116.749 114.554 -0.412 0.000 2.781 36 T HA 0.210 4.561 4.350 0.001 0.000 0.305 36 T C -0.149 174.310 174.700 -0.401 0.000 1.001 36 T CA -0.280 61.631 62.100 -0.316 0.000 0.950 36 T CB -0.270 68.538 68.868 -0.100 0.000 0.955 36 T HN 0.244 nan 8.240 nan 0.000 0.471 37 Y N 3.357 123.568 120.300 -0.150 0.000 2.735 37 Y HA 0.371 4.921 4.550 0.001 0.000 0.354 37 Y C 0.224 175.979 175.900 -0.242 0.000 1.288 37 Y CA -0.978 57.034 58.100 -0.146 0.000 1.836 37 Y CB -0.315 38.054 38.460 -0.152 0.000 1.920 37 Y HN 0.493 nan 8.280 nan 0.000 0.438 38 L N 1.904 123.027 121.223 -0.167 0.000 2.265 38 L HA 0.474 4.815 4.340 0.001 0.000 0.289 38 L C -0.542 176.255 176.870 -0.123 0.000 1.033 38 L CA -0.212 54.435 54.840 -0.322 0.000 0.814 38 L CB 0.817 42.472 42.059 -0.674 0.000 1.203 38 L HN 0.327 nan 8.230 nan 0.000 0.423 39 E N 3.352 123.517 120.200 -0.058 0.000 2.263 39 E HA 0.445 4.795 4.350 0.001 0.000 0.264 39 E C -1.800 174.690 176.600 -0.184 0.000 0.923 39 E CA -0.452 55.954 56.400 0.009 0.000 0.802 39 E CB 1.589 31.391 29.700 0.170 0.000 1.228 39 E HN 0.454 nan 8.360 nan 0.000 0.417 40 W N 0.878 122.097 121.300 -0.135 0.000 2.736 40 W HA 0.468 5.128 4.660 0.001 0.000 0.335 40 W C -1.071 175.235 176.519 -0.356 0.000 1.059 40 W CA -0.342 56.986 57.345 -0.028 0.000 1.226 40 W CB 1.082 30.578 29.460 0.061 0.000 1.416 40 W HN 0.427 nan 8.180 nan 0.000 0.505 41 Y N 2.661 123.221 120.300 0.433 0.000 2.512 41 Y HA 0.589 5.139 4.550 0.001 0.000 0.348 41 Y C -0.672 175.329 175.900 0.168 0.000 0.990 41 Y CA -1.362 56.891 58.100 0.254 0.000 1.033 41 Y CB 1.821 40.411 38.460 0.216 0.000 1.259 41 Y HN 0.156 nan 8.280 nan 0.000 0.461 42 L N 3.380 124.658 121.223 0.090 0.000 2.325 42 L HA 0.504 4.845 4.340 0.001 0.000 0.281 42 L C -0.872 175.958 176.870 -0.067 0.000 1.004 42 L CA -0.572 54.124 54.840 -0.239 0.000 0.823 42 L CB 1.652 43.456 42.059 -0.425 0.000 1.236 42 L HN 0.725 nan 8.230 nan 0.000 0.415 43 Q N 3.847 123.625 119.800 -0.036 0.000 2.368 43 Q HA 0.345 4.686 4.340 0.001 0.000 0.256 43 Q C -0.937 175.048 176.000 -0.025 0.000 0.980 43 Q CA -0.744 55.080 55.803 0.036 0.000 0.887 43 Q CB 1.090 29.930 28.738 0.170 0.000 1.221 43 Q HN 0.568 nan 8.270 nan 0.000 0.458 44 K N 5.625 126.015 120.400 -0.017 0.000 2.234 44 K HA 0.310 4.630 4.320 0.001 0.000 0.282 44 K C -2.364 174.242 176.600 0.010 0.000 1.039 44 K CA -2.025 54.257 56.287 -0.008 0.000 0.928 44 K CB 0.865 33.366 32.500 0.001 0.000 1.039 44 K HN 0.416 nan 8.250 nan 0.000 0.470 45 P HA -0.095 nan 4.420 nan 0.000 0.257 45 P C 0.461 177.771 177.300 0.018 0.000 1.162 45 P CA 1.220 64.333 63.100 0.023 0.000 0.762 45 P CB 0.353 32.069 31.700 0.027 0.000 0.753 46 G N 2.652 111.461 108.800 0.017 0.000 2.299 46 G HA2 -0.227 3.733 3.960 0.001 0.000 0.237 46 G HA3 -0.227 3.733 3.960 0.001 0.000 0.237 46 G C 0.166 175.069 174.900 0.005 0.000 1.027 46 G CA -0.009 45.098 45.100 0.011 0.000 0.619 46 G HN 0.589 nan 8.290 nan 0.000 0.513 47 Q N 0.345 120.149 119.800 0.006 0.000 2.293 47 Q HA 0.684 5.024 4.340 0.001 0.000 0.216 47 Q C 0.588 176.584 176.000 -0.006 0.000 1.003 47 Q CA -0.147 55.656 55.803 0.001 0.000 0.995 47 Q CB 1.326 30.067 28.738 0.005 0.000 1.172 47 Q HN 0.591 nan 8.270 nan 0.000 0.518 48 S N -0.514 115.179 115.700 -0.013 0.000 2.713 48 S HA 0.558 5.028 4.470 0.001 0.000 0.283 48 S C -2.545 172.045 174.600 -0.016 0.000 1.161 48 S CA -1.466 56.715 58.200 -0.031 0.000 0.999 48 S CB 0.738 63.910 63.200 -0.046 0.000 1.039 48 S HN 0.220 nan 8.310 nan 0.000 0.548 49 P HA 0.263 nan 4.420 nan 0.000 0.268 49 P C -0.927 176.424 177.300 0.085 0.000 1.205 49 P CA -0.120 62.992 63.100 0.020 0.000 0.771 49 P CB 0.273 31.910 31.700 -0.105 0.000 0.858 50 K N 2.095 122.587 120.400 0.153 0.000 2.378 50 K HA 0.391 4.712 4.320 0.001 0.000 0.252 50 K C -0.841 175.848 176.600 0.149 0.000 0.931 50 K CA -1.198 55.173 56.287 0.140 0.000 0.794 50 K CB 1.790 34.329 32.500 0.065 0.000 1.181 50 K HN 0.238 nan 8.250 nan 0.000 0.425 51 L N 4.026 125.294 121.223 0.074 0.000 2.513 51 L HA 0.001 4.342 4.340 0.001 0.000 0.272 51 L C 0.197 177.024 176.870 -0.072 0.000 1.187 51 L CA 0.775 55.495 54.840 -0.199 0.000 0.895 51 L CB -0.007 41.828 42.059 -0.374 0.000 1.147 51 L HN 0.758 nan 8.230 nan 0.000 0.483 52 L N 5.113 126.259 121.223 -0.129 0.000 2.453 52 L HA 0.312 4.653 4.340 0.001 0.000 0.190 52 L C 0.018 176.933 176.870 0.074 0.000 1.093 52 L CA -0.049 54.760 54.840 -0.051 0.000 0.834 52 L CB 0.168 42.147 42.059 -0.132 0.000 1.090 52 L HN 0.425 nan 8.230 nan 0.000 0.489 53 I N -0.158 120.468 120.570 0.093 0.000 2.582 53 I HA 0.278 4.448 4.170 0.001 0.000 0.292 53 I C -1.090 175.118 176.117 0.152 0.000 1.066 53 I CA -0.595 60.786 61.300 0.136 0.000 1.053 53 I CB 1.877 39.993 38.000 0.195 0.000 1.241 53 I HN 0.031 nan 8.210 nan 0.000 0.421 54 Y N 2.670 123.021 120.300 0.085 0.000 2.562 54 Y HA 0.556 5.106 4.550 0.001 0.000 0.343 54 Y C 0.312 176.267 175.900 0.092 0.000 1.025 54 Y CA -1.672 56.468 58.100 0.067 0.000 1.082 54 Y CB 0.901 39.390 38.460 0.048 0.000 1.264 54 Y HN 0.533 nan 8.280 nan 0.000 0.478 55 K N 2.099 122.617 120.400 0.196 0.000 3.311 55 K HA -0.247 4.074 4.320 0.001 0.000 0.270 55 K C 0.327 176.921 176.600 -0.010 0.000 0.927 55 K CA 0.849 57.169 56.287 0.056 0.000 0.706 55 K CB -1.473 31.076 32.500 0.083 0.000 1.418 55 K HN 0.873 nan 8.250 nan 0.000 0.459 56 V N -2.869 117.068 119.914 0.040 0.000 0.489 56 V HA -0.462 3.659 4.120 0.001 0.000 0.092 56 V C 1.183 177.354 176.094 0.128 0.000 2.367 56 V CA 2.655 65.040 62.300 0.142 0.000 3.630 56 V CB -1.299 30.637 31.823 0.189 0.000 0.914 56 V HN 0.832 nan 8.190 nan 0.000 0.957 57 S N -1.226 114.479 115.700 0.009 0.000 2.846 57 S HA 0.315 4.785 4.470 0.001 0.000 0.249 57 S C -0.006 174.514 174.600 -0.134 0.000 1.028 57 S CA -0.187 57.997 58.200 -0.028 0.000 1.043 57 S CB 0.126 63.324 63.200 -0.004 0.000 0.990 57 S HN 0.678 nan 8.310 nan 0.000 0.564 58 N N 2.903 121.405 118.700 -0.330 0.000 2.439 58 N HA 0.215 4.955 4.740 0.001 0.000 0.249 58 N C -0.664 174.599 175.510 -0.412 0.000 1.003 58 N CA -0.248 52.469 53.050 -0.555 0.000 0.942 58 N CB 1.447 39.148 38.487 -1.310 0.000 1.115 58 N HN 0.379 nan 8.380 nan 0.000 0.505 59 R N 2.644 123.079 120.500 -0.107 0.000 2.370 59 R HA 0.086 4.426 4.340 0.001 0.000 0.309 59 R C -0.227 176.206 176.300 0.221 0.000 1.059 59 R CA -0.377 55.761 56.100 0.062 0.000 0.981 59 R CB 0.186 30.526 30.300 0.067 0.000 0.972 59 R HN 0.300 nan 8.270 nan 0.000 0.437 60 F N 3.438 123.498 119.950 0.182 0.000 2.496 60 F HA 0.030 4.557 4.527 0.001 0.000 0.344 60 F C 0.274 176.154 175.800 0.134 0.000 1.155 60 F CA -0.123 58.035 58.000 0.263 0.000 1.302 60 F CB 0.727 39.838 39.000 0.185 0.000 1.159 60 F HN 0.612 nan 8.300 nan 0.000 0.595 61 S N 2.895 118.153 115.700 -0.738 0.000 2.549 61 S HA 0.418 4.888 4.470 0.001 0.000 0.286 61 S C 0.961 175.261 174.600 -0.501 0.000 1.314 61 S CA -0.075 57.797 58.200 -0.547 0.000 1.062 61 S CB 0.538 63.417 63.200 -0.536 0.000 0.865 61 S HN 1.926 nan 8.310 nan 0.000 0.498 62 G N 1.188 109.859 108.800 -0.215 0.000 2.199 62 G HA2 -0.242 3.719 3.960 0.001 0.000 0.254 62 G HA3 -0.242 3.719 3.960 0.001 0.000 0.254 62 G C 0.046 174.928 174.900 -0.031 0.000 0.982 62 G CA -0.064 44.968 45.100 -0.113 0.000 0.632 62 G HN 1.237 nan 8.290 nan 0.000 0.529 63 V N 2.395 122.301 119.914 -0.014 0.000 2.583 63 V HA 0.433 4.553 4.120 0.001 0.000 0.287 63 V C -1.188 174.980 176.094 0.123 0.000 1.051 63 V CA -1.321 61.007 62.300 0.047 0.000 1.010 63 V CB 1.189 33.042 31.823 0.049 0.000 0.988 63 V HN 0.136 nan 8.190 nan 0.000 0.478 64 P HA 0.040 nan 4.420 nan 0.000 0.266 64 P C 0.051 177.496 177.300 0.241 0.000 1.193 64 P CA 0.098 63.350 63.100 0.254 0.000 0.770 64 P CB 0.458 32.380 31.700 0.369 0.000 0.836 65 D N 0.665 121.131 120.400 0.110 0.000 2.371 65 D HA -0.087 4.553 4.640 0.001 0.000 0.221 65 D C 1.657 177.965 176.300 0.013 0.000 0.986 65 D CA 0.636 54.673 54.000 0.062 0.000 0.899 65 D CB -0.101 40.713 40.800 0.024 0.000 0.902 65 D HN 0.427 nan 8.370 nan 0.000 0.530 66 R N -0.553 119.918 120.500 -0.049 0.000 2.275 66 R HA 0.073 4.413 4.340 0.001 0.000 0.199 66 R C -0.080 176.032 176.300 -0.314 0.000 0.989 66 R CA 0.176 56.148 56.100 -0.214 0.000 1.016 66 R CB -0.242 29.863 30.300 -0.325 0.000 0.918 66 R HN 0.022 nan 8.270 nan 0.000 0.473 67 F N 1.973 121.898 119.950 -0.041 0.000 2.408 67 F HA 0.356 4.883 4.527 0.001 0.000 0.344 67 F C 0.440 176.194 175.800 -0.077 0.000 1.112 67 F CA -0.399 57.562 58.000 -0.065 0.000 1.096 67 F CB 1.715 40.707 39.000 -0.013 0.000 1.129 67 F HN 0.059 nan 8.300 nan 0.000 0.486 68 S N 1.114 116.841 115.700 0.045 0.000 2.570 68 S HA 0.926 5.396 4.470 0.001 0.000 0.270 68 S C -0.781 173.763 174.600 -0.092 0.000 1.149 68 S CA -0.908 57.282 58.200 -0.018 0.000 0.837 68 S CB 1.719 64.893 63.200 -0.043 0.000 1.124 68 S HN 0.940 nan 8.310 nan 0.000 0.465 69 G N 0.062 108.830 108.800 -0.053 0.000 2.563 69 G HA2 0.794 4.755 3.960 0.001 0.000 0.302 69 G HA3 0.794 4.755 3.960 0.001 0.000 0.302 69 G C -0.802 174.121 174.900 0.038 0.000 1.301 69 G CA -0.360 44.721 45.100 -0.032 0.000 0.965 69 G HN 1.690 nan 8.290 nan 0.000 0.480 70 S N -1.000 114.759 115.700 0.097 0.000 2.661 70 S HA 0.964 5.434 4.470 0.001 0.000 0.268 70 S C -0.189 174.520 174.600 0.181 0.000 1.162 70 S CA -0.061 58.202 58.200 0.105 0.000 0.817 70 S CB 1.607 64.828 63.200 0.034 0.000 1.141 70 S HN 2.592 nan 8.310 nan 0.000 0.477 71 G N -0.234 108.619 108.800 0.088 0.000 2.359 71 G HA2 0.532 4.492 3.960 0.001 0.000 0.314 71 G HA3 0.532 4.492 3.960 0.001 0.000 0.314 71 G C -0.969 173.813 174.900 -0.196 0.000 1.364 71 G CA 0.004 45.044 45.100 -0.099 0.000 0.978 71 G HN 2.177 nan 8.290 nan 0.000 0.615 72 S N -1.574 113.811 115.700 -0.524 0.000 2.595 72 S HA 0.859 5.330 4.470 0.001 0.000 0.270 72 S C 1.065 175.441 174.600 -0.373 0.000 1.145 72 S CA 0.587 58.615 58.200 -0.287 0.000 0.825 72 S CB 1.155 64.284 63.200 -0.118 0.000 1.107 72 S HN 2.870 nan 8.310 nan 0.000 0.461 73 G N 1.729 110.461 108.800 -0.113 0.000 3.434 73 G HA2 -0.403 3.557 3.960 0.001 0.000 0.343 73 G HA3 -0.403 3.557 3.960 0.001 0.000 0.343 73 G C 0.834 175.739 174.900 0.008 0.000 1.240 73 G CA 2.199 47.274 45.100 -0.041 0.000 0.996 73 G HN 2.297 nan 8.290 nan 0.000 0.650 74 T N -2.871 111.620 114.554 -0.106 0.000 3.192 74 T HA 0.446 4.797 4.350 0.001 0.000 0.295 74 T C -0.292 174.376 174.700 -0.052 0.000 0.947 74 T CA 0.768 62.902 62.100 0.057 0.000 0.916 74 T CB 0.748 69.661 68.868 0.075 0.000 1.169 74 T HN 0.478 nan 8.240 nan 0.000 0.540 75 D N 1.173 121.296 120.400 -0.462 0.000 2.593 75 D HA 0.504 5.144 4.640 0.001 0.000 0.251 75 D C -1.360 174.560 176.300 -0.634 0.000 1.140 75 D CA -0.236 53.596 54.000 -0.280 0.000 0.855 75 D CB 1.653 42.390 40.800 -0.106 0.000 1.267 75 D HN 0.215 nan 8.370 nan 0.000 0.532 76 F N 0.302 120.403 119.950 0.251 0.000 2.563 76 F HA 0.451 4.978 4.527 0.001 0.000 0.316 76 F C 0.567 176.603 175.800 0.394 0.000 1.076 76 F CA -0.554 57.626 58.000 0.299 0.000 0.921 76 F CB 2.331 41.505 39.000 0.289 0.000 1.209 76 F HN -0.075 nan 8.300 nan 0.000 0.462 77 T N 3.001 117.780 114.554 0.374 0.000 2.893 77 T HA 0.586 4.936 4.350 0.001 0.000 0.293 77 T C -1.673 172.812 174.700 -0.358 0.000 1.027 77 T CA -0.534 61.536 62.100 -0.050 0.000 0.988 77 T CB 2.032 70.772 68.868 -0.213 0.000 1.043 77 T HN 0.433 nan 8.240 nan 0.000 0.461 78 L N 2.965 123.658 121.223 -0.883 0.000 2.322 78 L HA 0.817 5.158 4.340 0.001 0.000 0.281 78 L C -0.575 175.897 176.870 -0.665 0.000 1.014 78 L CA -0.551 53.648 54.840 -1.068 0.000 0.815 78 L CB 1.272 42.250 42.059 -1.802 0.000 1.247 78 L HN 0.542 nan 8.230 nan 0.000 0.421 79 K N 5.070 125.210 120.400 -0.433 0.000 2.259 79 K HA 0.725 5.045 4.320 0.001 0.000 0.252 79 K C -1.598 174.827 176.600 -0.292 0.000 0.936 79 K CA -0.323 55.768 56.287 -0.327 0.000 0.810 79 K CB 1.257 33.620 32.500 -0.229 0.000 1.143 79 K HN 0.618 nan 8.250 nan 0.000 0.427 80 I N 4.488 124.862 120.570 -0.326 0.000 2.493 80 I HA 0.118 4.288 4.170 0.001 0.000 0.279 80 I C 0.789 176.726 176.117 -0.300 0.000 1.045 80 I CA -0.621 60.423 61.300 -0.426 0.000 1.106 80 I CB 1.841 39.564 38.000 -0.462 0.000 1.216 80 I HN 0.888 nan 8.210 nan 0.000 0.459 81 S N 4.815 120.358 115.700 -0.262 0.000 2.399 81 S HA -0.075 4.395 4.470 0.001 0.000 0.231 81 S C 1.043 175.551 174.600 -0.153 0.000 1.022 81 S CA 0.790 58.885 58.200 -0.175 0.000 0.983 81 S CB 0.086 63.203 63.200 -0.139 0.000 0.803 81 S HN 0.735 nan 8.310 nan 0.000 0.480 82 R N 0.576 120.967 120.500 -0.182 0.000 2.659 82 R HA 0.390 4.730 4.340 0.001 0.000 0.290 82 R C -1.825 174.381 176.300 -0.157 0.000 1.253 82 R CA -0.347 55.672 56.100 -0.137 0.000 1.010 82 R CB 1.600 31.839 30.300 -0.102 0.000 1.236 82 R HN 0.155 nan 8.270 nan 0.000 0.413 83 V N 4.463 124.298 119.914 -0.132 0.000 2.655 83 V HA 0.091 4.212 4.120 0.001 0.000 0.300 83 V C 0.594 176.654 176.094 -0.056 0.000 1.044 83 V CA 0.352 62.589 62.300 -0.106 0.000 1.095 83 V CB 1.063 32.845 31.823 -0.069 0.000 0.952 83 V HN 0.653 nan 8.190 nan 0.000 0.485 84 E N 2.123 122.305 120.200 -0.030 0.000 2.259 84 E HA 0.295 4.646 4.350 0.001 0.000 0.257 84 E C 0.779 177.398 176.600 0.032 0.000 0.998 84 E CA -0.611 55.791 56.400 0.003 0.000 0.866 84 E CB 1.334 31.045 29.700 0.019 0.000 1.220 84 E HN 0.544 nan 8.360 nan 0.000 0.415 85 T N 0.479 115.052 114.554 0.032 0.000 3.023 85 T HA -0.076 4.274 4.350 0.001 0.000 0.266 85 T C 1.133 175.869 174.700 0.060 0.000 1.093 85 T CA 0.904 63.026 62.100 0.038 0.000 1.129 85 T CB 0.110 68.991 68.868 0.023 0.000 0.899 85 T HN 0.203 nan 8.240 nan 0.000 0.491 86 E N 1.161 121.404 120.200 0.072 0.000 2.358 86 E HA -0.047 4.303 4.350 0.001 0.000 0.195 86 E C 1.306 177.993 176.600 0.145 0.000 1.010 86 E CA 0.557 57.013 56.400 0.093 0.000 0.856 86 E CB -0.054 29.702 29.700 0.093 0.000 0.795 86 E HN 0.553 nan 8.360 nan 0.000 0.504 87 D N -0.021 120.489 120.400 0.184 0.000 2.347 87 D HA -0.004 4.636 4.640 0.001 0.000 0.213 87 D C 0.717 177.194 176.300 0.294 0.000 0.985 87 D CA 0.108 54.295 54.000 0.313 0.000 0.879 87 D CB 0.276 41.254 40.800 0.297 0.000 0.919 87 D HN 0.168 nan 8.370 nan 0.000 0.526 88 L N 0.512 121.843 121.223 0.181 0.000 2.485 88 L HA 0.366 4.706 4.340 0.001 0.000 0.275 88 L C 1.295 178.236 176.870 0.118 0.000 1.207 88 L CA 0.357 55.294 54.840 0.161 0.000 0.855 88 L CB 0.597 42.717 42.059 0.102 0.000 1.114 88 L HN 0.108 nan 8.230 nan 0.000 0.485 89 G N 3.138 112.013 108.800 0.124 0.000 2.350 89 G HA2 0.063 4.024 3.960 0.001 0.000 0.282 89 G HA3 0.063 4.024 3.960 0.001 0.000 0.282 89 G C -1.794 173.120 174.900 0.023 0.000 1.314 89 G CA -0.752 44.368 45.100 0.033 0.000 0.915 89 G HN 0.605 nan 8.290 nan 0.000 0.499 90 I N -0.077 120.438 120.570 -0.091 0.000 2.392 90 I HA 0.742 4.912 4.170 0.001 0.000 0.295 90 I C -0.970 174.947 176.117 -0.333 0.000 0.985 90 I CA -1.156 60.053 61.300 -0.153 0.000 1.221 90 I CB 0.963 38.818 38.000 -0.242 0.000 1.366 90 I HN 0.491 nan 8.210 nan 0.000 0.467 91 Y N 6.367 126.582 120.300 -0.141 0.000 2.341 91 Y HA 0.489 5.039 4.550 0.001 0.000 0.337 91 Y C -1.081 174.815 175.900 -0.007 0.000 1.014 91 Y CA -0.212 57.924 58.100 0.059 0.000 1.111 91 Y CB 1.371 39.953 38.460 0.204 0.000 1.194 91 Y HN 0.375 nan 8.280 nan 0.000 0.462 92 Y N 1.882 122.455 120.300 0.455 0.000 2.376 92 Y HA 0.530 5.080 4.550 0.001 0.000 0.340 92 Y C 0.102 176.190 175.900 0.312 0.000 0.965 92 Y CA -1.403 56.914 58.100 0.361 0.000 1.078 92 Y CB 1.295 39.921 38.460 0.276 0.000 1.193 92 Y HN 0.744 nan 8.280 nan 0.000 0.452 93 c N 1.557 120.240 118.600 0.139 0.000 2.349 93 c HA 0.891 5.462 4.570 0.001 0.000 0.361 93 c C -0.760 173.361 174.090 0.052 0.000 1.189 93 c CA -1.285 54.776 56.329 -0.446 0.000 2.155 93 c CB 0.871 42.703 42.510 -1.130 0.000 2.336 93 c HN 0.843 nan 8.230 nan 0.000 0.540 94 F N 1.916 121.689 119.950 -0.295 0.000 2.639 94 F HA 0.538 5.066 4.527 0.001 0.000 0.320 94 F C -1.201 174.386 175.800 -0.356 0.000 1.128 94 F CA -0.404 57.402 58.000 -0.323 0.000 1.037 94 F CB 1.351 40.105 39.000 -0.409 0.000 1.288 94 F HN 0.880 nan 8.300 nan 0.000 0.463 95 Q N 3.891 122.982 119.800 -1.181 0.000 2.293 95 Q HA 0.699 5.040 4.340 0.001 0.000 0.261 95 Q C -0.372 174.825 176.000 -1.339 0.000 0.960 95 Q CA -0.433 54.772 55.803 -0.996 0.000 0.882 95 Q CB 1.890 30.270 28.738 -0.598 0.000 1.275 95 Q HN 0.876 nan 8.270 nan 0.000 0.445 96 G N 1.334 109.619 108.800 -0.859 0.000 3.735 96 G HA2 0.097 4.057 3.960 0.001 0.000 0.283 96 G HA3 0.097 4.057 3.960 0.001 0.000 0.283 96 G C 0.367 175.050 174.900 -0.362 0.000 1.007 96 G CA -0.140 44.581 45.100 -0.632 0.000 0.821 96 G HN 0.587 nan 8.290 nan 0.000 0.505 97 S N 0.371 115.893 115.700 -0.297 0.000 2.406 97 S HA 0.081 4.551 4.470 0.001 0.000 0.228 97 S C 0.640 174.911 174.600 -0.547 0.000 1.020 97 S CA 0.510 58.561 58.200 -0.249 0.000 0.965 97 S CB -0.017 62.922 63.200 -0.436 0.000 0.798 97 S HN 0.480 nan 8.310 nan 0.000 0.488 98 H N -1.467 117.437 119.070 -0.276 0.000 2.821 98 H HA 0.422 4.979 4.556 0.001 0.000 0.373 98 H C -1.271 173.827 175.328 -0.382 0.000 1.165 98 H CA -1.135 54.762 56.048 -0.253 0.000 1.154 98 H CB 0.766 30.447 29.762 -0.135 0.000 1.765 98 H HN 0.070 nan 8.280 nan 0.000 0.549 99 F N 2.687 122.685 119.950 0.079 0.000 2.404 99 F HA 0.301 4.828 4.527 0.001 0.000 0.339 99 F C -1.389 174.419 175.800 0.014 0.000 1.105 99 F CA -1.529 56.486 58.000 0.025 0.000 1.087 99 F CB 0.881 39.891 39.000 0.017 0.000 1.143 99 F HN 0.279 nan 8.300 nan 0.000 0.491 100 P HA 0.222 nan 4.420 nan 0.000 0.279 100 P C -0.870 176.417 177.300 -0.021 0.000 1.239 100 P CA -0.376 62.820 63.100 0.160 0.000 0.789 100 P CB 1.025 32.799 31.700 0.123 0.000 0.933 101 L N 1.547 122.724 121.223 -0.077 0.000 2.540 101 L HA 0.278 4.619 4.340 0.001 0.000 0.276 101 L C 0.858 177.633 176.870 -0.158 0.000 1.212 101 L CA -0.117 54.579 54.840 -0.240 0.000 0.893 101 L CB -0.126 41.908 42.059 -0.041 0.000 1.138 101 L HN 0.469 nan 8.230 nan 0.000 0.491 102 A N 4.263 126.864 122.820 -0.365 0.000 2.318 102 A HA 0.735 5.056 4.320 0.001 0.000 0.317 102 A C -0.912 176.574 177.584 -0.164 0.000 1.159 102 A CA -0.426 51.503 52.037 -0.181 0.000 0.799 102 A CB 0.659 19.580 19.000 -0.132 0.000 1.194 102 A HN 0.457 nan 8.150 nan 0.000 0.479 103 F N 1.176 121.203 119.950 0.129 0.000 2.399 103 F HA 0.589 5.116 4.527 0.001 0.000 0.328 103 F C 1.206 177.067 175.800 0.102 0.000 1.084 103 F CA 0.136 58.233 58.000 0.163 0.000 1.053 103 F CB 1.846 40.890 39.000 0.073 0.000 1.209 103 F HN 0.676 nan 8.300 nan 0.000 0.502 104 G N 0.274 109.306 108.800 0.387 0.000 2.477 104 G HA2 0.461 4.421 3.960 0.001 0.000 0.304 104 G HA3 0.461 4.421 3.960 0.001 0.000 0.304 104 G C 0.479 175.583 174.900 0.341 0.000 1.175 104 G CA -0.204 45.058 45.100 0.270 0.000 0.907 104 G HN 0.891 nan 8.290 nan 0.000 0.509 105 A N -0.316 122.650 122.820 0.243 0.000 2.070 105 A HA 0.471 4.791 4.320 0.001 0.000 0.220 105 A C 1.580 179.309 177.584 0.241 0.000 1.159 105 A CA 1.726 53.899 52.037 0.226 0.000 0.656 105 A CB -0.884 18.201 19.000 0.142 0.000 0.800 105 A HN 2.593 nan 8.150 nan 0.000 0.453 106 G N -3.063 105.839 108.800 0.171 0.000 2.650 106 G HA2 0.173 4.133 3.960 0.001 0.000 0.686 106 G HA3 0.173 4.133 3.960 0.001 0.000 0.686 106 G C -0.530 174.358 174.900 -0.019 0.000 1.205 106 G CA -0.370 44.651 45.100 -0.131 0.000 0.781 106 G HN 0.712 nan 8.290 nan 0.000 0.648 107 T N 1.823 116.378 114.554 0.003 0.000 2.840 107 T HA 0.509 4.859 4.350 0.001 0.000 0.287 107 T C 0.144 174.906 174.700 0.103 0.000 0.991 107 T CA -0.606 61.549 62.100 0.091 0.000 0.964 107 T CB 1.596 70.562 68.868 0.163 0.000 0.954 107 T HN 0.655 nan 8.240 nan 0.000 0.438 108 K N 2.750 123.196 120.400 0.077 0.000 2.258 108 K HA 0.413 4.733 4.320 0.001 0.000 0.284 108 K C -0.683 176.005 176.600 0.146 0.000 1.051 108 K CA -0.784 55.564 56.287 0.101 0.000 0.923 108 K CB 0.572 33.115 32.500 0.073 0.000 1.046 108 K HN 0.300 nan 8.250 nan 0.000 0.474 109 L N 4.834 126.181 121.223 0.207 0.000 2.261 109 L HA 0.228 4.568 4.340 0.001 0.000 0.289 109 L C -0.774 176.190 176.870 0.157 0.000 1.059 109 L CA 0.552 55.506 54.840 0.189 0.000 0.816 109 L CB 0.528 42.766 42.059 0.298 0.000 1.191 109 L HN 0.648 nan 8.230 nan 0.000 0.431 110 E N 3.761 124.047 120.200 0.143 0.000 2.320 110 E HA 0.485 4.835 4.350 0.001 0.000 0.264 110 E C -1.151 175.537 176.600 0.146 0.000 0.923 110 E CA -1.025 55.471 56.400 0.159 0.000 0.796 110 E CB 2.061 31.897 29.700 0.227 0.000 1.262 110 E HN 0.435 nan 8.360 nan 0.000 0.428 111 L N 1.801 123.101 121.223 0.129 0.000 2.326 111 L HA 0.310 4.650 4.340 0.001 0.000 0.278 111 L C 0.241 177.181 176.870 0.116 0.000 1.092 111 L CA -0.243 54.648 54.840 0.085 0.000 0.810 111 L CB 0.674 42.743 42.059 0.018 0.000 1.153 111 L HN 0.307 nan 8.230 nan 0.000 0.439 112 K N 3.717 124.161 120.400 0.073 0.000 2.144 112 K HA 0.516 4.836 4.320 0.001 0.000 0.270 112 K C -0.417 176.080 176.600 -0.172 0.000 1.005 112 K CA -0.426 55.898 56.287 0.061 0.000 0.932 112 K CB 0.977 33.528 32.500 0.086 0.000 1.021 112 K HN 0.695 nan 8.250 nan 0.000 0.462 113 R N 0.869 121.092 120.500 -0.461 0.000 2.902 113 R HA 0.584 4.924 4.340 0.001 0.000 0.264 113 R C -1.581 174.488 176.300 -0.385 0.000 1.059 113 R CA -1.074 54.745 56.100 -0.470 0.000 0.935 113 R CB 0.464 30.419 30.300 -0.575 0.000 1.325 113 R HN 0.459 nan 8.270 nan 0.000 0.438 114 A N 1.019 123.708 122.820 -0.220 0.000 2.354 114 A HA 0.338 4.659 4.320 0.001 0.000 0.269 114 A C -0.686 176.941 177.584 0.070 0.000 1.109 114 A CA -0.460 51.553 52.037 -0.040 0.000 0.800 114 A CB 0.025 19.019 19.000 -0.010 0.000 1.045 114 A HN 0.631 nan 8.150 nan 0.000 0.489 115 D N 0.397 120.929 120.400 0.221 0.000 2.474 115 D HA 0.367 5.008 4.640 0.001 0.000 0.232 115 D C 0.129 176.603 176.300 0.290 0.000 1.177 115 D CA 1.737 55.950 54.000 0.355 0.000 0.876 115 D CB 0.527 41.475 40.800 0.247 0.000 1.208 115 D HN 0.793 nan 8.370 nan 0.000 0.464 116 A N 0.777 123.829 122.820 0.387 0.000 2.497 116 A HA 0.619 4.939 4.320 0.001 0.000 0.280 116 A C -0.283 177.484 177.584 0.304 0.000 1.065 116 A CA -0.571 51.635 52.037 0.281 0.000 0.781 116 A CB 0.999 20.136 19.000 0.228 0.000 1.289 116 A HN 0.574 nan 8.150 nan 0.000 0.415 117 A N 4.439 127.401 122.820 0.237 0.000 2.483 117 A HA 0.632 4.953 4.320 0.001 0.000 0.238 117 A C -2.028 175.627 177.584 0.118 0.000 1.070 117 A CA -0.724 51.429 52.037 0.194 0.000 0.770 117 A CB -0.357 18.735 19.000 0.153 0.000 1.008 117 A HN 0.589 nan 8.150 nan 0.000 0.497 118 P HA 0.255 nan 4.420 nan 0.000 0.279 118 P C -0.616 176.736 177.300 0.086 0.000 1.252 118 P CA -0.144 63.017 63.100 0.101 0.000 0.811 118 P CB 0.865 32.511 31.700 -0.090 0.000 1.035 119 T N 1.134 115.764 114.554 0.127 0.000 2.753 119 T HA 0.279 4.629 4.350 0.001 0.000 0.297 119 T C 0.069 174.838 174.700 0.115 0.000 0.981 119 T CA -0.333 61.829 62.100 0.103 0.000 0.956 119 T CB 0.180 69.112 68.868 0.107 0.000 0.936 119 T HN 0.073 nan 8.240 nan 0.000 0.463 120 V N 3.960 123.914 119.914 0.067 0.000 2.406 120 V HA 0.417 4.537 4.120 0.001 0.000 0.272 120 V C 0.262 176.390 176.094 0.056 0.000 1.043 120 V CA -0.460 61.872 62.300 0.052 0.000 0.915 120 V CB 1.185 32.994 31.823 -0.024 0.000 0.988 120 V HN 0.895 nan 8.190 nan 0.000 0.466 121 S N 5.680 121.457 115.700 0.128 0.000 2.519 121 S HA 0.650 5.120 4.470 0.001 0.000 0.309 121 S C -0.515 174.027 174.600 -0.097 0.000 1.100 121 S CA -0.384 57.831 58.200 0.025 0.000 1.059 121 S CB 1.655 65.048 63.200 0.322 0.000 1.008 121 S HN 0.682 nan 8.310 nan 0.000 0.478 122 I N 3.470 123.820 120.570 -0.367 0.000 2.404 122 I HA 0.623 4.793 4.170 0.001 0.000 0.293 122 I C -1.875 173.998 176.117 -0.407 0.000 0.992 122 I CA -1.029 60.187 61.300 -0.140 0.000 1.149 122 I CB 0.677 38.739 38.000 0.104 0.000 1.315 122 I HN 0.511 nan 8.210 nan 0.000 0.446 123 F N 8.137 128.200 119.950 0.189 0.000 2.539 123 F HA 0.532 5.059 4.527 0.001 0.000 0.328 123 F C -2.197 173.580 175.800 -0.038 0.000 1.148 123 F CA -2.347 55.673 58.000 0.033 0.000 0.940 123 F CB 1.148 40.160 39.000 0.020 0.000 1.194 123 F HN 0.274 nan 8.300 nan 0.000 0.438 124 P HA 0.193 nan 4.420 nan 0.000 0.274 124 P C -2.675 174.479 177.300 -0.243 0.000 1.260 124 P CA -1.393 61.456 63.100 -0.418 0.000 0.793 124 P CB 0.143 31.237 31.700 -1.010 0.000 1.048 125 P HA 0.017 nan 4.420 nan 0.000 0.268 125 P C 0.265 177.434 177.300 -0.218 0.000 1.205 125 P CA 0.388 63.265 63.100 -0.372 0.000 0.771 125 P CB 0.097 31.391 31.700 -0.677 0.000 0.858 126 S N 1.227 116.839 115.700 -0.147 0.000 2.584 126 S HA 0.073 4.544 4.470 0.001 0.000 0.270 126 S C 1.203 175.756 174.600 -0.080 0.000 1.346 126 S CA -0.175 57.971 58.200 -0.090 0.000 1.018 126 S CB 0.362 63.522 63.200 -0.067 0.000 0.899 126 S HN 0.334 nan 8.310 nan 0.000 0.542 127 S N 1.339 117.011 115.700 -0.048 0.000 2.399 127 S HA -0.109 4.361 4.470 0.001 0.000 0.231 127 S C 1.765 176.348 174.600 -0.028 0.000 1.022 127 S CA 1.303 59.486 58.200 -0.028 0.000 0.983 127 S CB -0.474 62.718 63.200 -0.014 0.000 0.803 127 S HN 0.840 nan 8.310 nan 0.000 0.480 128 E N 1.378 121.558 120.200 -0.033 0.000 2.072 128 E HA -0.233 4.118 4.350 0.001 0.000 0.191 128 E C 2.223 178.800 176.600 -0.038 0.000 0.985 128 E CA 0.989 57.371 56.400 -0.030 0.000 0.801 128 E CB -0.252 29.430 29.700 -0.029 0.000 0.750 128 E HN 0.573 nan 8.360 nan 0.000 0.452 129 Q N 1.134 120.901 119.800 -0.056 0.000 2.124 129 Q HA -0.158 4.183 4.340 0.001 0.000 0.202 129 Q C 2.282 178.245 176.000 -0.062 0.000 0.977 129 Q CA 0.974 56.737 55.803 -0.068 0.000 0.850 129 Q CB -0.041 28.637 28.738 -0.101 0.000 0.901 129 Q HN 0.274 nan 8.270 nan 0.000 0.429 130 L N -0.178 121.010 121.223 -0.059 0.000 2.046 130 L HA -0.175 4.165 4.340 0.001 0.000 0.208 130 L C 2.470 179.335 176.870 -0.008 0.000 1.077 130 L CA 1.581 56.404 54.840 -0.030 0.000 0.747 130 L CB -0.812 41.242 42.059 -0.007 0.000 0.896 130 L HN 0.245 nan 8.230 nan 0.000 0.432 131 T N -0.562 113.986 114.554 -0.010 0.000 2.746 131 T HA -0.172 4.178 4.350 0.001 0.000 0.267 131 T C 2.031 176.727 174.700 -0.007 0.000 1.039 131 T CA 1.674 63.771 62.100 -0.005 0.000 1.142 131 T CB -0.305 68.559 68.868 -0.006 0.000 0.866 131 T HN 0.542 nan 8.240 nan 0.000 0.444 132 S N 0.645 116.336 115.700 -0.015 0.000 2.555 132 S HA 0.246 4.716 4.470 0.001 0.000 0.230 132 S C 1.691 176.283 174.600 -0.013 0.000 0.978 132 S CA 0.645 58.836 58.200 -0.016 0.000 0.934 132 S CB -0.547 62.639 63.200 -0.023 0.000 0.766 132 S HN 0.828 nan 8.310 nan 0.000 0.533 133 G N -0.388 108.406 108.800 -0.010 0.000 2.165 133 G HA2 0.093 4.054 3.960 0.001 0.000 0.226 133 G HA3 0.093 4.054 3.960 0.001 0.000 0.226 133 G C 0.194 175.089 174.900 -0.010 0.000 1.035 133 G CA -0.219 44.879 45.100 -0.003 0.000 0.744 133 G HN 1.197 nan 8.290 nan 0.000 0.501 134 G N -1.554 107.228 108.800 -0.030 0.000 2.730 134 G HA2 1.018 4.979 3.960 0.001 0.000 0.289 134 G HA3 1.018 4.979 3.960 0.001 0.000 0.289 134 G C -0.595 174.243 174.900 -0.104 0.000 1.341 134 G CA -0.059 45.010 45.100 -0.052 0.000 0.932 134 G HN 1.811 nan 8.290 nan 0.000 0.481 135 A N 0.162 122.894 122.820 -0.147 0.000 2.547 135 A HA 0.690 5.010 4.320 0.001 0.000 0.279 135 A C -0.563 176.845 177.584 -0.293 0.000 1.088 135 A CA -0.392 51.461 52.037 -0.307 0.000 0.796 135 A CB 1.035 19.792 19.000 -0.405 0.000 1.308 135 A HN 0.852 nan 8.150 nan 0.000 0.415 136 S N 1.062 116.592 115.700 -0.282 0.000 2.456 136 S HA 0.555 5.025 4.470 0.001 0.000 0.316 136 S C -0.271 174.182 174.600 -0.245 0.000 1.089 136 S CA -0.489 57.567 58.200 -0.241 0.000 1.101 136 S CB 1.488 64.585 63.200 -0.172 0.000 0.995 136 S HN 0.656 nan 8.310 nan 0.000 0.468 137 V N 4.586 124.338 119.914 -0.269 0.000 2.333 137 V HA 0.382 4.502 4.120 0.001 0.000 0.274 137 V C -0.011 176.069 176.094 -0.024 0.000 1.028 137 V CA -0.540 61.688 62.300 -0.120 0.000 0.851 137 V CB 1.133 32.881 31.823 -0.125 0.000 1.000 137 V HN 0.666 nan 8.190 nan 0.000 0.456 138 V N 3.914 123.902 119.914 0.124 0.000 2.713 138 V HA 0.548 4.668 4.120 0.001 0.000 0.307 138 V C -0.078 176.164 176.094 0.247 0.000 1.052 138 V CA -0.480 61.861 62.300 0.068 0.000 0.967 138 V CB 1.879 33.554 31.823 -0.247 0.000 1.019 138 V HN 0.973 nan 8.190 nan 0.000 0.459 139 c N 4.846 123.469 118.600 0.038 0.000 2.607 139 c HA 0.666 5.236 4.570 0.001 0.000 0.350 139 c C -1.173 172.822 174.090 -0.158 0.000 1.101 139 c CA -0.743 55.590 56.329 0.006 0.000 1.282 139 c CB 0.037 42.471 42.510 -0.126 0.000 1.825 139 c HN 0.666 nan 8.230 nan 0.000 0.460 140 F N 6.096 126.200 119.950 0.257 0.000 2.404 140 F HA 0.628 5.155 4.527 0.001 0.000 0.354 140 F C -0.000 175.879 175.800 0.132 0.000 1.122 140 F CA -0.813 57.294 58.000 0.178 0.000 1.080 140 F CB 1.255 40.380 39.000 0.208 0.000 1.131 140 F HN 0.272 nan 8.300 nan 0.000 0.471 141 L N 4.612 126.019 121.223 0.308 0.000 2.297 141 L HA 0.350 4.690 4.340 0.001 0.000 0.277 141 L C -0.299 176.831 176.870 0.434 0.000 1.040 141 L CA -0.281 54.697 54.840 0.230 0.000 0.867 141 L CB 0.199 42.282 42.059 0.040 0.000 1.244 141 L HN 0.533 nan 8.230 nan 0.000 0.433 142 N N 1.889 120.799 118.700 0.350 0.000 2.472 142 N HA 0.341 5.081 4.740 0.001 0.000 0.289 142 N C -0.399 175.261 175.510 0.251 0.000 1.156 142 N CA -1.002 52.217 53.050 0.281 0.000 0.940 142 N CB 0.678 39.256 38.487 0.151 0.000 1.200 142 N HN 0.438 nan 8.380 nan 0.000 0.511 143 N N 0.471 119.223 118.700 0.087 0.000 2.678 143 N HA -0.219 4.522 4.740 0.001 0.000 0.268 143 N C -1.478 174.090 175.510 0.096 0.000 1.010 143 N CA 0.791 53.849 53.050 0.013 0.000 0.784 143 N CB -1.327 37.176 38.487 0.027 0.000 0.905 143 N HN 0.374 nan 8.380 nan 0.000 0.552 144 F N -1.824 118.187 119.950 0.103 0.000 2.575 144 F HA 0.859 5.386 4.527 0.001 0.000 0.330 144 F C -0.304 175.669 175.800 0.287 0.000 1.056 144 F CA -1.559 56.469 58.000 0.046 0.000 0.964 144 F CB 1.396 40.225 39.000 -0.285 0.000 1.258 144 F HN 0.042 nan 8.300 nan 0.000 0.484 145 Y N 1.802 122.358 120.300 0.426 0.000 2.474 145 Y HA 0.440 4.990 4.550 0.001 0.000 0.326 145 Y C -2.906 173.315 175.900 0.534 0.000 1.160 145 Y CA -2.225 56.150 58.100 0.458 0.000 1.056 145 Y CB 2.201 40.823 38.460 0.271 0.000 1.330 145 Y HN 0.559 nan 8.280 nan 0.000 0.447 146 P HA 0.025 nan 4.420 nan 0.000 0.274 146 P C -0.384 176.793 177.300 -0.205 0.000 1.264 146 P CA 0.140 62.730 63.100 -0.850 0.000 0.795 146 P CB 0.819 32.224 31.700 -0.491 0.000 1.064 147 K N -0.919 119.183 120.400 -0.498 0.000 2.486 147 K HA -0.002 4.318 4.320 0.001 0.000 0.194 147 K C -0.449 176.134 176.600 -0.029 0.000 1.033 147 K CA 0.585 56.555 56.287 -0.528 0.000 1.004 147 K CB -0.662 31.034 32.500 -1.340 0.000 0.798 147 K HN 0.268 nan 8.250 nan 0.000 0.495 148 D N 1.784 122.171 120.400 -0.021 0.000 2.343 148 D HA 0.333 4.974 4.640 0.001 0.000 0.255 148 D C -0.634 175.715 176.300 0.082 0.000 1.187 148 D CA 0.050 54.047 54.000 -0.005 0.000 0.875 148 D CB 1.057 41.819 40.800 -0.063 0.000 1.136 148 D HN 0.224 nan 8.370 nan 0.000 0.469 149 I N 1.400 121.991 120.570 0.034 0.000 3.004 149 I HA 0.331 4.502 4.170 0.001 0.000 0.305 149 I C -1.767 174.350 176.117 -0.001 0.000 1.312 149 I CA -0.826 60.457 61.300 -0.029 0.000 0.992 149 I CB 1.922 39.720 38.000 -0.336 0.000 1.282 149 I HN 0.194 nan 8.210 nan 0.000 0.449 150 N N 4.790 123.474 118.700 -0.026 0.000 2.399 150 N HA 0.392 5.132 4.740 0.001 0.000 0.284 150 N C -1.523 173.964 175.510 -0.039 0.000 1.025 150 N CA -0.315 52.734 53.050 -0.001 0.000 0.885 150 N CB 2.895 41.378 38.487 -0.008 0.000 1.339 150 N HN 0.297 nan 8.380 nan 0.000 0.487 151 V N 2.404 122.308 119.914 -0.017 0.000 2.384 151 V HA 0.375 4.495 4.120 0.001 0.000 0.287 151 V C -0.346 175.686 176.094 -0.103 0.000 1.020 151 V CA -0.517 61.718 62.300 -0.109 0.000 0.850 151 V CB 1.086 32.840 31.823 -0.116 0.000 0.987 151 V HN 0.531 nan 8.190 nan 0.000 0.436 152 K N 6.336 126.630 120.400 -0.177 0.000 2.244 152 K HA 0.411 4.731 4.320 0.001 0.000 0.260 152 K C -1.692 174.802 176.600 -0.177 0.000 0.951 152 K CA -0.604 55.625 56.287 -0.097 0.000 0.826 152 K CB 1.298 33.765 32.500 -0.055 0.000 1.108 152 K HN 0.702 nan 8.250 nan 0.000 0.433 153 W N 3.250 124.542 121.300 -0.014 0.000 2.551 153 W HA 0.410 5.070 4.660 0.000 0.000 0.330 153 W C -0.287 176.206 176.519 -0.043 0.000 1.063 153 W CA -0.640 56.693 57.345 -0.020 0.000 1.222 153 W CB 1.525 30.983 29.460 -0.003 0.000 1.349 153 W HN 0.288 nan 8.180 nan 0.000 0.536 154 K N 4.224 124.732 120.400 0.180 0.000 2.613 154 K HA 0.408 4.728 4.320 0.001 0.000 0.248 154 K C -1.034 175.537 176.600 -0.049 0.000 0.959 154 K CA -0.636 55.672 56.287 0.035 0.000 0.855 154 K CB 1.546 34.033 32.500 -0.021 0.000 1.143 154 K HN 0.378 nan 8.250 nan 0.000 0.437 155 I N 3.491 123.980 120.570 -0.135 0.000 2.287 155 I HA 0.101 4.272 4.170 0.001 0.000 0.290 155 I C -0.319 175.590 176.117 -0.346 0.000 1.069 155 I CA -0.125 60.958 61.300 -0.362 0.000 1.237 155 I CB 0.489 38.200 38.000 -0.481 0.000 1.418 155 I HN 0.689 nan 8.210 nan 0.000 0.481 156 D N 5.262 125.471 120.400 -0.319 0.000 2.914 156 D HA -0.153 4.487 4.640 0.001 0.000 0.226 156 D C 1.079 177.304 176.300 -0.124 0.000 1.112 156 D CA 1.236 55.120 54.000 -0.193 0.000 0.778 156 D CB -1.015 39.713 40.800 -0.120 0.000 1.095 156 D HN 1.070 nan 8.370 nan 0.000 0.436 157 G N -1.053 107.675 108.800 -0.120 0.000 2.284 157 G HA2 -0.328 3.632 3.960 0.001 0.000 0.247 157 G HA3 -0.328 3.632 3.960 0.001 0.000 0.247 157 G C 0.405 175.268 174.900 -0.062 0.000 1.012 157 G CA 0.533 45.587 45.100 -0.078 0.000 0.618 157 G HN 0.607 nan 8.290 nan 0.000 0.521 158 S N 1.128 116.785 115.700 -0.071 0.000 2.513 158 S HA 0.479 4.950 4.470 0.001 0.000 0.276 158 S C 0.138 174.714 174.600 -0.040 0.000 1.254 158 S CA -0.362 57.807 58.200 -0.051 0.000 1.053 158 S CB 1.917 65.086 63.200 -0.052 0.000 0.958 158 S HN 0.519 nan 8.310 nan 0.000 0.491 159 E N 1.750 121.942 120.200 -0.013 0.000 2.417 159 E HA 0.025 4.375 4.350 0.001 0.000 0.261 159 E C -0.062 176.551 176.600 0.023 0.000 1.000 159 E CA -0.219 56.192 56.400 0.017 0.000 0.919 159 E CB 0.403 30.116 29.700 0.022 0.000 0.955 159 E HN 0.319 nan 8.360 nan 0.000 0.455 160 R N 3.514 124.048 120.500 0.057 0.000 2.505 160 R HA 0.092 4.432 4.340 0.001 0.000 0.284 160 R C -0.930 175.414 176.300 0.074 0.000 1.324 160 R CA -0.524 55.598 56.100 0.037 0.000 1.432 160 R CB 0.212 30.512 30.300 -0.001 0.000 1.107 160 R HN 0.376 nan 8.270 nan 0.000 0.587 161 Q N 1.111 120.950 119.800 0.065 0.000 2.894 161 Q HA 0.331 4.672 4.340 0.001 0.000 0.358 161 Q C -0.578 175.451 176.000 0.048 0.000 1.155 161 Q CA -0.261 55.590 55.803 0.079 0.000 0.960 161 Q CB -0.075 28.706 28.738 0.072 0.000 1.428 161 Q HN 0.274 nan 8.270 nan 0.000 0.437 162 N N 0.342 119.053 118.700 0.020 0.000 2.406 162 N HA 0.418 5.159 4.740 0.001 0.000 0.283 162 N C -0.390 175.101 175.510 -0.032 0.000 1.074 162 N CA 0.351 53.403 53.050 0.003 0.000 0.916 162 N CB 1.669 40.159 38.487 0.005 0.000 1.639 162 N HN 0.405 nan 8.380 nan 0.000 0.485 163 G N 1.226 110.009 108.800 -0.029 0.000 2.182 163 G HA2 -0.191 3.770 3.960 0.001 0.000 0.248 163 G HA3 -0.191 3.770 3.960 0.001 0.000 0.248 163 G C -0.599 174.242 174.900 -0.099 0.000 1.042 163 G CA 0.353 45.420 45.100 -0.055 0.000 0.775 163 G HN 0.486 nan 8.290 nan 0.000 0.501 164 V N 0.935 120.807 119.914 -0.069 0.000 2.459 164 V HA 0.634 4.754 4.120 0.001 0.000 0.295 164 V C 0.672 176.754 176.094 -0.020 0.000 1.029 164 V CA -0.812 61.440 62.300 -0.081 0.000 0.874 164 V CB 1.923 33.742 31.823 -0.006 0.000 0.985 164 V HN 0.301 nan 8.190 nan 0.000 0.438 165 L N 5.142 126.339 121.223 -0.044 0.000 2.296 165 L HA 0.537 4.878 4.340 0.001 0.000 0.286 165 L C -0.123 176.698 176.870 -0.082 0.000 1.023 165 L CA -0.169 54.646 54.840 -0.041 0.000 0.812 165 L CB 1.239 43.266 42.059 -0.053 0.000 1.223 165 L HN 0.713 nan 8.230 nan 0.000 0.421 166 N N 1.888 120.498 118.700 -0.149 0.000 2.314 166 N HA 0.423 5.163 4.740 0.001 0.000 0.294 166 N C -1.215 173.802 175.510 -0.821 0.000 1.029 166 N CA -0.370 52.407 53.050 -0.455 0.000 0.845 166 N CB 2.372 40.593 38.487 -0.443 0.000 1.321 166 N HN 0.365 nan 8.380 nan 0.000 0.481 167 S N 1.523 116.712 115.700 -0.852 0.000 2.542 167 S HA 0.597 5.067 4.470 0.001 0.000 0.293 167 S C -1.622 172.565 174.600 -0.689 0.000 1.089 167 S CA -0.643 57.208 58.200 -0.582 0.000 0.961 167 S CB 1.045 64.145 63.200 -0.167 0.000 1.062 167 S HN 0.478 nan 8.310 nan 0.000 0.483 168 W N 1.971 123.352 121.300 0.134 0.000 2.864 168 W HA 0.389 5.050 4.660 0.001 0.000 0.343 168 W C -0.044 176.556 176.519 0.134 0.000 1.109 168 W CA -0.806 56.633 57.345 0.158 0.000 1.192 168 W CB 1.436 30.989 29.460 0.155 0.000 1.426 168 W HN 0.749 nan 8.180 nan 0.000 0.529 169 T N -1.373 113.385 114.554 0.340 0.000 2.928 169 T HA 0.274 4.624 4.350 0.001 0.000 0.284 169 T C -0.186 174.656 174.700 0.236 0.000 1.008 169 T CA -0.675 61.553 62.100 0.214 0.000 1.057 169 T CB 1.840 70.778 68.868 0.116 0.000 1.018 169 T HN 0.144 nan 8.240 nan 0.000 0.493 170 D N 1.514 122.006 120.400 0.154 0.000 2.341 170 D HA 0.075 4.715 4.640 0.001 0.000 0.245 170 D C 0.503 176.822 176.300 0.032 0.000 1.106 170 D CA -0.113 53.972 54.000 0.141 0.000 0.905 170 D CB 0.757 41.612 40.800 0.092 0.000 1.202 170 D HN 0.710 nan 8.370 nan 0.000 0.426 171 Q N 1.404 121.180 119.800 -0.040 0.000 2.368 171 Q HA -0.168 4.173 4.340 0.001 0.000 0.331 171 Q C -0.600 175.252 176.000 -0.247 0.000 1.086 171 Q CA 0.354 55.890 55.803 -0.445 0.000 1.031 171 Q CB 0.345 28.860 28.738 -0.371 0.000 1.125 171 Q HN 0.306 nan 8.270 nan 0.000 0.389 172 D N 1.512 121.741 120.400 -0.286 0.000 2.450 172 D HA -0.030 4.611 4.640 0.001 0.000 0.247 172 D C 0.823 177.047 176.300 -0.127 0.000 1.162 172 D CA 0.654 54.556 54.000 -0.162 0.000 0.879 172 D CB 0.796 41.503 40.800 -0.154 0.000 1.163 172 D HN 0.599 nan 8.370 nan 0.000 0.472 173 S N 3.198 118.851 115.700 -0.079 0.000 2.507 173 S HA -0.147 4.324 4.470 0.001 0.000 0.235 173 S C 1.533 176.099 174.600 -0.056 0.000 0.988 173 S CA 0.471 58.637 58.200 -0.057 0.000 0.944 173 S CB 0.065 63.245 63.200 -0.034 0.000 0.762 173 S HN 0.538 nan 8.310 nan 0.000 0.526 174 K N 1.924 122.285 120.400 -0.064 0.000 2.107 174 K HA -0.043 4.277 4.320 0.001 0.000 0.211 174 K C 1.385 177.945 176.600 -0.068 0.000 1.024 174 K CA 1.341 57.595 56.287 -0.056 0.000 0.953 174 K CB -0.228 32.243 32.500 -0.049 0.000 0.831 174 K HN 0.412 nan 8.250 nan 0.000 0.454 175 D N -0.616 119.736 120.400 -0.080 0.000 2.348 175 D HA 0.032 4.673 4.640 0.001 0.000 0.211 175 D C -0.099 176.125 176.300 -0.126 0.000 0.998 175 D CA 0.343 54.291 54.000 -0.087 0.000 0.873 175 D CB 0.431 41.189 40.800 -0.071 0.000 0.925 175 D HN 0.174 nan 8.370 nan 0.000 0.524 176 S N -1.157 114.450 115.700 -0.155 0.000 3.695 176 S HA -0.150 4.320 4.470 0.001 0.000 0.310 176 S C 0.402 174.840 174.600 -0.269 0.000 1.166 176 S CA 0.825 58.901 58.200 -0.207 0.000 0.882 176 S CB -2.509 60.583 63.200 -0.180 0.000 0.949 176 S HN 0.817 nan 8.310 nan 0.000 0.540 177 T N -1.476 112.911 114.554 -0.277 0.000 2.889 177 T HA 0.824 5.175 4.350 0.001 0.000 0.278 177 T C -0.360 173.982 174.700 -0.596 0.000 0.995 177 T CA -0.697 61.252 62.100 -0.252 0.000 0.966 177 T CB 1.062 69.869 68.868 -0.101 0.000 1.237 177 T HN 0.166 nan 8.240 nan 0.000 0.591 178 Y N -0.987 119.083 120.300 -0.383 0.000 2.598 178 Y HA 0.715 5.265 4.550 0.000 0.000 0.340 178 Y C 0.337 175.815 175.900 -0.703 0.000 1.038 178 Y CA -0.898 56.880 58.100 -0.537 0.000 1.100 178 Y CB 2.588 40.636 38.460 -0.688 0.000 1.281 178 Y HN 0.781 nan 8.280 nan 0.000 0.488 179 S N 1.896 117.526 115.700 -0.116 0.000 2.588 179 S HA 0.825 5.295 4.470 0.001 0.000 0.275 179 S C -1.284 173.516 174.600 0.334 0.000 1.130 179 S CA -0.966 57.309 58.200 0.124 0.000 0.855 179 S CB 2.069 65.319 63.200 0.084 0.000 1.116 179 S HN 0.631 nan 8.310 nan 0.000 0.472 180 M N 0.496 120.336 119.600 0.400 0.000 2.414 180 M HA 0.672 5.152 4.480 0.001 0.000 0.287 180 M C -1.320 175.087 176.300 0.179 0.000 1.181 180 M CA -0.542 54.891 55.300 0.221 0.000 0.933 180 M CB 2.024 34.773 32.600 0.249 0.000 1.732 180 M HN 0.530 nan 8.290 nan 0.000 0.486 181 S N 1.711 117.434 115.700 0.037 0.000 2.472 181 S HA 0.775 5.246 4.470 0.001 0.000 0.303 181 S C -0.731 173.794 174.600 -0.125 0.000 1.099 181 S CA -0.586 57.644 58.200 0.051 0.000 1.077 181 S CB 1.829 65.122 63.200 0.154 0.000 1.031 181 S HN 0.821 nan 8.310 nan 0.000 0.487 182 S N 2.121 117.782 115.700 -0.064 0.000 2.707 182 S HA 0.572 5.043 4.470 0.001 0.000 0.312 182 S C -0.959 173.760 174.600 0.198 0.000 1.116 182 S CA -0.498 57.748 58.200 0.077 0.000 1.078 182 S CB 0.633 63.937 63.200 0.172 0.000 0.997 182 S HN 0.812 nan 8.310 nan 0.000 0.477 183 T N 5.608 120.189 114.554 0.044 0.000 2.788 183 T HA 0.368 4.718 4.350 0.001 0.000 0.296 183 T C -0.374 174.187 174.700 -0.232 0.000 1.009 183 T CA -0.400 61.660 62.100 -0.066 0.000 0.949 183 T CB 0.698 69.501 68.868 -0.108 0.000 0.946 183 T HN 0.608 nan 8.240 nan 0.000 0.453 184 L N 3.952 124.843 121.223 -0.553 0.000 2.276 184 L HA 0.570 4.910 4.340 0.001 0.000 0.286 184 L C 0.174 176.787 176.870 -0.428 0.000 1.061 184 L CA -0.209 54.189 54.840 -0.738 0.000 0.807 184 L CB 1.124 42.307 42.059 -1.459 0.000 1.177 184 L HN 0.601 nan 8.230 nan 0.000 0.429 185 T N 4.942 119.325 114.554 -0.285 0.000 2.792 185 T HA 0.647 4.998 4.350 0.001 0.000 0.280 185 T C -0.405 174.216 174.700 -0.132 0.000 0.990 185 T CA -0.440 61.545 62.100 -0.191 0.000 0.960 185 T CB 0.908 69.694 68.868 -0.136 0.000 0.939 185 T HN 0.442 nan 8.240 nan 0.000 0.439 186 L N 2.916 124.080 121.223 -0.099 0.000 2.307 186 L HA 0.806 5.146 4.340 0.001 0.000 0.252 186 L C 0.445 177.315 176.870 0.001 0.000 1.191 186 L CA -1.066 53.765 54.840 -0.015 0.000 1.206 186 L CB 0.905 43.008 42.059 0.073 0.000 1.687 186 L HN 0.761 nan 8.230 nan 0.000 0.520 187 T N -3.726 110.864 114.554 0.059 0.000 2.863 187 T HA 0.338 4.688 4.350 0.001 0.000 0.285 187 T C 0.512 175.275 174.700 0.105 0.000 1.009 187 T CA -0.766 61.365 62.100 0.051 0.000 0.989 187 T CB 1.853 70.747 68.868 0.042 0.000 1.004 187 T HN 0.600 nan 8.240 nan 0.000 0.455 188 K N 1.261 121.708 120.400 0.079 0.000 2.107 188 K HA -0.299 4.021 4.320 0.001 0.000 0.211 188 K C 0.999 177.683 176.600 0.141 0.000 1.049 188 K CA 2.554 58.915 56.287 0.123 0.000 0.927 188 K CB -0.321 32.219 32.500 0.067 0.000 0.714 188 K HN 0.718 nan 8.250 nan 0.000 0.452 189 D N -0.139 120.312 120.400 0.085 0.000 2.091 189 D HA -0.120 4.521 4.640 0.001 0.000 0.199 189 D C 1.895 178.225 176.300 0.051 0.000 0.980 189 D CA 0.977 55.009 54.000 0.053 0.000 0.831 189 D CB 0.006 40.824 40.800 0.029 0.000 0.987 189 D HN 0.277 nan 8.370 nan 0.000 0.460 190 E N -0.504 119.746 120.200 0.084 0.000 2.077 190 E HA -0.224 4.126 4.350 0.001 0.000 0.193 190 E C 1.923 178.640 176.600 0.195 0.000 0.989 190 E CA 0.746 57.212 56.400 0.110 0.000 0.800 190 E CB -0.108 29.684 29.700 0.154 0.000 0.746 190 E HN 0.368 nan 8.360 nan 0.000 0.452 191 Y N 1.522 121.902 120.300 0.133 0.000 2.224 191 Y HA -0.175 4.375 4.550 0.001 0.000 0.289 191 Y C 1.913 177.938 175.900 0.208 0.000 1.146 191 Y CA 1.825 60.042 58.100 0.194 0.000 1.182 191 Y CB -0.077 38.403 38.460 0.034 0.000 0.983 191 Y HN -0.003 nan 8.280 nan 0.000 0.524 192 E N 0.044 120.213 120.200 -0.050 0.000 2.347 192 E HA -0.089 4.261 4.350 0.001 0.000 0.196 192 E C 2.126 178.632 176.600 -0.156 0.000 1.008 192 E CA 0.437 56.762 56.400 -0.124 0.000 0.852 192 E CB -0.195 29.497 29.700 -0.013 0.000 0.783 192 E HN 0.401 nan 8.360 nan 0.000 0.505 193 R N -0.263 120.104 120.500 -0.222 0.000 2.236 193 R HA -0.029 4.311 4.340 0.001 0.000 0.208 193 R C 0.143 176.097 176.300 -0.577 0.000 1.036 193 R CA 0.586 56.444 56.100 -0.402 0.000 1.001 193 R CB 0.169 30.161 30.300 -0.513 0.000 0.896 193 R HN 0.198 nan 8.270 nan 0.000 0.464 194 H N -2.194 116.836 119.070 -0.067 0.000 2.824 194 H HA 0.213 4.769 4.556 0.001 0.000 0.345 194 H C -0.052 175.175 175.328 -0.168 0.000 1.252 194 H CA -0.748 55.213 56.048 -0.145 0.000 1.246 194 H CB 1.494 31.119 29.762 -0.228 0.000 1.908 194 H HN -0.005 nan 8.280 nan 0.000 0.601 195 N N -0.594 118.031 118.700 -0.125 0.000 2.509 195 N HA -0.008 4.733 4.740 0.001 0.000 0.254 195 N C -0.476 174.913 175.510 -0.203 0.000 1.064 195 N CA 0.177 53.179 53.050 -0.081 0.000 0.865 195 N CB 0.951 39.410 38.487 -0.046 0.000 1.659 195 N HN 0.231 nan 8.380 nan 0.000 0.495 196 S N 0.887 116.355 115.700 -0.386 0.000 2.452 196 S HA 0.395 4.866 4.470 0.001 0.000 0.284 196 S C -1.428 172.696 174.600 -0.793 0.000 1.171 196 S CA -0.252 57.694 58.200 -0.424 0.000 1.064 196 S CB 0.312 63.364 63.200 -0.247 0.000 0.967 196 S HN 0.192 nan 8.310 nan 0.000 0.484 197 Y N 1.590 121.649 120.300 -0.402 0.000 2.328 197 Y HA 0.418 4.968 4.550 0.000 0.000 0.336 197 Y C 0.562 176.255 175.900 -0.345 0.000 0.960 197 Y CA -0.694 57.157 58.100 -0.416 0.000 1.134 197 Y CB 1.668 39.661 38.460 -0.777 0.000 1.166 197 Y HN 0.422 nan 8.280 nan 0.000 0.464 198 T N 2.193 116.743 114.554 -0.007 0.000 2.861 198 T HA 0.348 4.699 4.350 0.001 0.000 0.287 198 T C -1.263 173.366 174.700 -0.117 0.000 1.003 198 T CA -0.611 61.454 62.100 -0.057 0.000 0.977 198 T CB 1.333 70.151 68.868 -0.083 0.000 0.996 198 T HN 0.702 nan 8.240 nan 0.000 0.448 199 c N 4.030 122.455 118.600 -0.290 0.000 2.321 199 c HA 0.504 5.074 4.570 0.001 0.000 0.323 199 c C -0.253 173.617 174.090 -0.366 0.000 1.191 199 c CA -0.494 55.473 56.329 -0.604 0.000 1.455 199 c CB -1.093 40.979 42.510 -0.730 0.000 2.083 199 c HN 0.924 nan 8.230 nan 0.000 0.442 200 E N 3.626 123.631 120.200 -0.324 0.000 2.151 200 E HA 0.603 4.953 4.350 0.001 0.000 0.275 200 E C -0.442 176.044 176.600 -0.191 0.000 0.936 200 E CA -0.217 56.063 56.400 -0.199 0.000 0.777 200 E CB 1.839 31.459 29.700 -0.134 0.000 1.108 200 E HN 0.804 nan 8.360 nan 0.000 0.401 201 A N 2.642 125.374 122.820 -0.147 0.000 2.303 201 A HA 0.430 4.750 4.320 0.001 0.000 0.320 201 A C -0.301 177.235 177.584 -0.079 0.000 1.192 201 A CA -0.697 51.260 52.037 -0.133 0.000 0.821 201 A CB 0.847 19.754 19.000 -0.156 0.000 1.188 201 A HN 0.512 nan 8.150 nan 0.000 0.492 202 T N 2.799 117.314 114.554 -0.065 0.000 2.910 202 T HA 0.379 4.729 4.350 0.001 0.000 0.323 202 T C -0.608 174.092 174.700 -0.000 0.000 1.091 202 T CA 0.146 62.227 62.100 -0.031 0.000 0.960 202 T CB -0.405 68.443 68.868 -0.034 0.000 1.024 202 T HN 0.692 nan 8.240 nan 0.000 0.509 203 H N 2.142 121.151 119.070 -0.103 0.000 2.495 203 H HA 0.406 4.962 4.556 0.001 0.000 0.348 203 H C 0.932 176.235 175.328 -0.043 0.000 1.113 203 H CA -1.310 54.679 56.048 -0.098 0.000 1.195 203 H CB 1.381 31.071 29.762 -0.119 0.000 1.521 203 H HN 0.350 nan 8.280 nan 0.000 0.509 204 K N 1.065 121.151 120.400 -0.523 0.000 2.633 204 K HA -0.080 4.240 4.320 0.001 0.000 0.193 204 K C 0.805 177.264 176.600 -0.235 0.000 1.033 204 K CA 1.575 57.663 56.287 -0.332 0.000 0.980 204 K CB -0.404 31.914 32.500 -0.305 0.000 0.800 204 K HN 0.545 nan 8.250 nan 0.000 0.493 205 T N -3.275 111.173 114.554 -0.177 0.000 3.054 205 T HA 0.113 4.464 4.350 0.001 0.000 0.255 205 T C 0.308 175.043 174.700 0.059 0.000 1.035 205 T CA -0.110 62.003 62.100 0.021 0.000 0.941 205 T CB -0.092 68.891 68.868 0.193 0.000 1.026 205 T HN 0.213 nan 8.240 nan 0.000 0.533 206 S N 0.686 116.411 115.700 0.041 0.000 2.423 206 S HA 0.386 4.857 4.470 0.001 0.000 0.213 206 S C 0.939 175.546 174.600 0.013 0.000 1.131 206 S CA 0.130 58.350 58.200 0.035 0.000 1.155 206 S CB 0.603 63.832 63.200 0.049 0.000 1.202 206 S HN 0.490 nan 8.310 nan 0.000 0.441 207 T N 2.231 116.787 114.554 0.003 0.000 2.142 207 T HA -0.295 4.055 4.350 0.001 0.000 0.179 207 T C 0.979 175.674 174.700 -0.008 0.000 1.682 207 T CA 2.168 64.265 62.100 -0.005 0.000 0.955 207 T CB -1.903 66.963 68.868 -0.003 0.000 0.784 207 T HN 0.883 nan 8.240 nan 0.000 0.441 208 S N 3.501 119.197 115.700 -0.006 0.000 2.616 208 S HA 0.570 5.041 4.470 0.001 0.000 0.277 208 S C -2.468 172.124 174.600 -0.014 0.000 1.234 208 S CA -1.227 56.966 58.200 -0.012 0.000 1.028 208 S CB 1.347 64.539 63.200 -0.012 0.000 0.988 208 S HN 0.419 nan 8.310 nan 0.000 0.522 209 P HA 0.094 nan 4.420 nan 0.000 0.265 209 P C -0.715 176.563 177.300 -0.036 0.000 1.187 209 P CA 0.196 63.275 63.100 -0.034 0.000 0.766 209 P CB 0.189 31.860 31.700 -0.048 0.000 0.820 210 I N 2.973 123.519 120.570 -0.041 0.000 2.363 210 I HA 0.073 4.243 4.170 0.001 0.000 0.292 210 I C -0.028 176.049 176.117 -0.067 0.000 1.075 210 I CA -0.219 61.057 61.300 -0.040 0.000 1.333 210 I CB 0.380 38.360 38.000 -0.033 0.000 1.415 210 I HN -0.017 nan 8.210 nan 0.000 0.502 211 V N 7.492 127.371 119.914 -0.057 0.000 2.435 211 V HA 0.454 4.574 4.120 0.001 0.000 0.290 211 V C 0.081 176.139 176.094 -0.061 0.000 1.030 211 V CA -0.755 61.502 62.300 -0.072 0.000 0.881 211 V CB 1.583 33.369 31.823 -0.061 0.000 0.983 211 V HN 0.534 nan 8.190 nan 0.000 0.445 212 K N 2.877 123.230 120.400 -0.079 0.000 2.471 212 K HA 0.766 5.087 4.320 0.001 0.000 0.252 212 K C -0.959 175.616 176.600 -0.042 0.000 0.938 212 K CA -0.312 55.945 56.287 -0.050 0.000 0.796 212 K CB 2.355 34.820 32.500 -0.057 0.000 1.161 212 K HN 0.791 nan 8.250 nan 0.000 0.425 213 S N 1.441 117.142 115.700 0.002 0.000 2.720 213 S HA 0.803 5.274 4.470 0.001 0.000 0.287 213 S C -1.197 173.478 174.600 0.126 0.000 1.168 213 S CA -0.879 57.313 58.200 -0.012 0.000 0.832 213 S CB 1.308 64.467 63.200 -0.068 0.000 1.166 213 S HN 0.523 nan 8.310 nan 0.000 0.493 214 F N -1.016 118.999 119.950 0.109 0.000 2.719 214 F HA 0.683 5.210 4.527 0.000 0.000 0.309 214 F C -1.664 174.232 175.800 0.161 0.000 1.138 214 F CA -0.932 57.139 58.000 0.117 0.000 0.943 214 F CB 0.727 39.800 39.000 0.121 0.000 1.304 214 F HN 0.390 nan 8.300 nan 0.000 0.445 215 N N 1.025 119.996 118.700 0.452 0.000 2.384 215 N HA 0.393 5.133 4.740 0.001 0.000 0.301 215 N C -0.072 175.695 175.510 0.429 0.000 1.133 215 N CA -0.759 52.484 53.050 0.322 0.000 0.853 215 N CB 2.576 41.156 38.487 0.154 0.000 1.241 215 N HN 0.749 nan 8.380 nan 0.000 0.502 216 R N 0.626 121.326 120.500 0.334 0.000 2.319 216 R HA 0.003 4.344 4.340 0.001 0.000 0.204 216 R C 0.444 176.832 176.300 0.147 0.000 0.954 216 R CA 0.559 56.817 56.100 0.263 0.000 1.066 216 R CB -0.069 30.320 30.300 0.148 0.000 0.991 216 R HN 0.629 nan 8.270 nan 0.000 0.486 217 N N -1.222 117.555 118.700 0.129 0.000 2.272 217 N HA -0.059 4.681 4.740 0.001 0.000 0.228 217 N C -0.180 175.374 175.510 0.073 0.000 1.206 217 N CA -0.321 52.777 53.050 0.081 0.000 0.855 217 N CB 0.556 39.074 38.487 0.053 0.000 1.248 217 N HN 0.178 nan 8.380 nan 0.000 0.476 220 C N 0.000 119.336 119.300 0.061 0.000 2.653 220 C HA 0.000 4.460 4.460 0.001 0.000 0.325 220 C CA 0.000 59.050 59.018 0.054 0.000 1.963 220 C CB 0.000 27.771 27.740 0.051 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568