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 1bm3_1_L DATA FIRST_RESID 1 DATA SEQUENCE DELLTQSPAT LSVTPGDSVS LScRASQSIS NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPLTFGG DATA SEQUENCE GSKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.308 176.300 0.014 0.000 2.045 1 D CA 0.000 54.017 54.000 0.028 0.000 0.868 1 D CB 0.000 40.828 40.800 0.046 0.000 0.688 2 E N 0.043 120.240 120.200 -0.004 0.000 2.312 2 E HA 0.567 4.917 4.350 -0.000 0.000 0.267 2 E C -0.494 176.101 176.600 -0.007 0.000 0.894 2 E CA -1.049 55.348 56.400 -0.006 0.000 0.773 2 E CB 2.090 31.779 29.700 -0.020 0.000 1.241 2 E HN 0.028 nan 8.360 nan 0.000 0.432 3 L N 1.812 123.038 121.223 0.005 0.000 2.305 3 L HA 0.329 4.669 4.340 -0.000 0.000 0.281 3 L C -0.685 176.190 176.870 0.008 0.000 1.085 3 L CA -0.969 53.879 54.840 0.014 0.000 0.813 3 L CB 0.402 42.474 42.059 0.023 0.000 1.157 3 L HN 0.362 nan 8.230 nan 0.000 0.436 4 L N 2.987 124.217 121.223 0.010 0.000 2.356 4 L HA 0.498 4.838 4.340 -0.000 0.000 0.277 4 L C -0.148 176.744 176.870 0.035 0.000 0.996 4 L CA -0.001 54.839 54.840 -0.001 0.000 0.822 4 L CB 1.971 43.997 42.059 -0.056 0.000 1.256 4 L HN 0.510 nan 8.230 nan 0.000 0.413 5 T N 2.978 117.560 114.554 0.046 0.000 2.770 5 T HA 0.530 4.880 4.350 -0.000 0.000 0.283 5 T C -0.281 174.466 174.700 0.078 0.000 0.988 5 T CA -0.646 61.491 62.100 0.062 0.000 0.957 5 T CB 1.250 70.151 68.868 0.056 0.000 0.930 5 T HN 0.403 nan 8.240 nan 0.000 0.443 6 Q N 2.017 121.872 119.800 0.092 0.000 2.271 6 Q HA 0.623 4.962 4.340 -0.000 0.000 0.258 6 Q C -0.330 175.731 176.000 0.103 0.000 0.936 6 Q CA -0.750 55.125 55.803 0.119 0.000 0.909 6 Q CB 1.546 30.368 28.738 0.140 0.000 1.253 6 Q HN 0.809 nan 8.270 nan 0.000 0.440 7 S N 1.691 117.456 115.700 0.110 0.000 2.541 7 S HA 0.740 5.210 4.470 -0.000 0.000 0.280 7 S C -2.841 171.807 174.600 0.080 0.000 1.112 7 S CA -1.645 56.603 58.200 0.080 0.000 0.925 7 S CB 2.005 65.242 63.200 0.062 0.000 1.067 7 S HN 0.279 nan 8.310 nan 0.000 0.479 8 P HA 0.426 nan 4.420 nan 0.000 0.284 8 P C 0.838 178.170 177.300 0.052 0.000 1.258 8 P CA -0.586 62.542 63.100 0.048 0.000 0.824 8 P CB 1.062 32.783 31.700 0.036 0.000 1.038 9 A N 2.633 125.479 122.820 0.043 0.000 1.873 9 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 9 A C 0.817 178.423 177.584 0.038 0.000 1.193 9 A CA 1.791 53.851 52.037 0.038 0.000 0.629 9 A CB -1.308 17.708 19.000 0.026 0.000 0.826 9 A HN 0.622 nan 8.150 nan 0.000 0.447 10 T N -0.350 114.225 114.554 0.036 0.000 2.912 10 T HA 0.590 4.940 4.350 -0.000 0.000 0.299 10 T C -0.793 173.938 174.700 0.053 0.000 1.052 10 T CA -0.261 61.867 62.100 0.047 0.000 0.996 10 T CB 1.581 70.467 68.868 0.031 0.000 1.070 10 T HN 0.705 nan 8.240 nan 0.000 0.465 11 L N -0.522 120.747 121.223 0.078 0.000 2.455 11 L HA 0.931 5.271 4.340 -0.000 0.000 0.264 11 L C -0.784 176.165 176.870 0.132 0.000 0.968 11 L CA -0.811 54.080 54.840 0.086 0.000 0.827 11 L CB 2.301 44.399 42.059 0.065 0.000 1.317 11 L HN 0.576 nan 8.230 nan 0.000 0.407 12 S N 1.942 117.719 115.700 0.128 0.000 2.498 12 S HA 0.869 5.338 4.470 -0.000 0.000 0.317 12 S C -0.800 173.886 174.600 0.143 0.000 1.090 12 S CA -0.341 57.950 58.200 0.153 0.000 1.089 12 S CB 1.481 64.778 63.200 0.161 0.000 0.997 12 S HN 0.545 nan 8.310 nan 0.000 0.470 13 V N 3.498 123.517 119.914 0.174 0.000 3.147 13 V HA 0.532 4.652 4.120 -0.000 0.000 0.306 13 V C -0.388 175.813 176.094 0.177 0.000 1.209 13 V CA -0.733 61.670 62.300 0.173 0.000 1.023 13 V CB 2.824 34.767 31.823 0.199 0.000 1.059 13 V HN 0.862 nan 8.190 nan 0.000 0.435 14 T N 4.538 119.166 114.554 0.123 0.000 2.875 14 T HA 0.450 4.800 4.350 -0.000 0.000 0.284 14 T C -2.746 172.048 174.700 0.157 0.000 0.995 14 T CA -1.216 60.943 62.100 0.098 0.000 1.060 14 T CB 1.540 70.431 68.868 0.038 0.000 0.967 14 T HN 0.419 nan 8.240 nan 0.000 0.476 15 P HA 0.222 nan 4.420 nan 0.000 0.262 15 P C 1.021 178.353 177.300 0.054 0.000 1.182 15 P CA 0.802 63.998 63.100 0.160 0.000 0.761 15 P CB 0.277 32.075 31.700 0.163 0.000 0.795 16 G N 2.061 110.863 108.800 0.004 0.000 2.307 16 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.210 16 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.210 16 G C 0.024 174.904 174.900 -0.034 0.000 1.005 16 G CA -0.354 44.733 45.100 -0.022 0.000 0.634 16 G HN 0.498 nan 8.290 nan 0.000 0.496 17 D N 1.211 121.601 120.400 -0.017 0.000 2.357 17 D HA 0.585 5.225 4.640 -0.000 0.000 0.242 17 D C 0.455 176.713 176.300 -0.070 0.000 1.153 17 D CA 0.430 54.413 54.000 -0.027 0.000 0.918 17 D CB 1.217 42.021 40.800 0.006 0.000 1.181 17 D HN 0.157 nan 8.370 nan 0.000 0.435 18 S N -0.226 115.430 115.700 -0.074 0.000 2.541 18 S HA 0.606 5.076 4.470 -0.000 0.000 0.283 18 S C -0.298 174.242 174.600 -0.099 0.000 1.196 18 S CA -0.769 57.369 58.200 -0.103 0.000 1.062 18 S CB 1.169 64.315 63.200 -0.089 0.000 1.009 18 S HN 0.336 nan 8.310 nan 0.000 0.502 19 V N 0.280 120.111 119.914 -0.139 0.000 3.114 19 V HA 0.894 5.013 4.120 -0.000 0.000 0.308 19 V C -0.807 175.193 176.094 -0.156 0.000 1.168 19 V CA -0.717 61.505 62.300 -0.131 0.000 1.015 19 V CB 2.111 33.849 31.823 -0.142 0.000 1.050 19 V HN 0.686 nan 8.190 nan 0.000 0.433 20 S N 4.246 119.872 115.700 -0.123 0.000 2.561 20 S HA 0.819 5.289 4.470 -0.000 0.000 0.303 20 S C -1.171 173.366 174.600 -0.105 0.000 1.110 20 S CA -0.565 57.563 58.200 -0.120 0.000 1.034 20 S CB 1.396 64.555 63.200 -0.069 0.000 1.010 20 S HN 0.703 nan 8.310 nan 0.000 0.482 21 L N 2.555 123.694 121.223 -0.141 0.000 2.313 21 L HA 0.585 4.925 4.340 -0.000 0.000 0.283 21 L C 0.394 177.338 176.870 0.123 0.000 1.013 21 L CA -0.200 54.614 54.840 -0.043 0.000 0.816 21 L CB 1.399 43.382 42.059 -0.127 0.000 1.236 21 L HN 0.597 nan 8.230 nan 0.000 0.419 22 S N 1.607 117.423 115.700 0.194 0.000 2.617 22 S HA 0.620 5.090 4.470 -0.000 0.000 0.283 22 S C -0.665 174.136 174.600 0.335 0.000 1.189 22 S CA -0.430 57.922 58.200 0.253 0.000 1.036 22 S CB 1.525 64.814 63.200 0.148 0.000 1.014 22 S HN 0.743 nan 8.310 nan 0.000 0.522 23 c N 4.371 123.168 118.600 0.327 0.000 2.599 23 c HA 0.608 5.178 4.570 -0.000 0.000 0.354 23 c C -0.829 173.390 174.090 0.214 0.000 1.092 23 c CA -0.653 55.789 56.329 0.189 0.000 1.280 23 c CB 0.331 42.809 42.510 -0.054 0.000 1.829 23 c HN 0.955 nan 8.230 nan 0.000 0.454 24 R N 4.249 124.835 120.500 0.143 0.000 2.437 24 R HA 0.710 5.049 4.340 -0.000 0.000 0.310 24 R C -0.193 176.169 176.300 0.104 0.000 0.955 24 R CA -0.077 56.104 56.100 0.135 0.000 0.851 24 R CB 1.801 32.152 30.300 0.085 0.000 1.161 24 R HN 0.937 nan 8.270 nan 0.000 0.446 25 A N 1.997 124.898 122.820 0.135 0.000 2.327 25 A HA 0.178 4.498 4.320 -0.000 0.000 0.283 25 A C 1.117 178.735 177.584 0.057 0.000 1.127 25 A CA -0.190 51.897 52.037 0.082 0.000 0.810 25 A CB 0.913 19.985 19.000 0.120 0.000 1.066 25 A HN 0.907 nan 8.150 nan 0.000 0.492 26 S N 1.430 117.150 115.700 0.033 0.000 2.515 26 S HA 0.023 4.493 4.470 -0.000 0.000 0.231 26 S C 0.501 175.115 174.600 0.024 0.000 0.987 26 S CA 0.894 59.109 58.200 0.026 0.000 0.936 26 S CB -0.284 62.928 63.200 0.020 0.000 0.766 26 S HN 0.758 nan 8.310 nan 0.000 0.528 27 Q N 0.472 120.287 119.800 0.026 0.000 2.435 27 Q HA 0.443 4.783 4.340 -0.000 0.000 0.282 27 Q C -1.290 174.734 176.000 0.039 0.000 1.020 27 Q CA -0.605 55.212 55.803 0.024 0.000 0.820 27 Q CB 1.748 30.495 28.738 0.014 0.000 1.436 27 Q HN 0.161 nan 8.270 nan 0.000 0.395 28 S N 1.280 117.002 115.700 0.037 0.000 2.509 28 S HA 0.110 4.580 4.470 -0.000 0.000 0.287 28 S C 0.569 175.201 174.600 0.053 0.000 1.248 28 S CA -0.146 58.086 58.200 0.053 0.000 1.089 28 S CB -0.169 63.051 63.200 0.033 0.000 0.900 28 S HN 0.569 nan 8.310 nan 0.000 0.496 29 I N 2.863 123.490 120.570 0.095 0.000 3.976 29 I HA 0.382 4.552 4.170 -0.000 0.000 0.337 29 I C 0.933 177.091 176.117 0.068 0.000 1.359 29 I CA -0.498 60.827 61.300 0.043 0.000 1.098 29 I CB -0.379 37.588 38.000 -0.054 0.000 1.027 29 I HN 0.672 nan 8.210 nan 0.000 0.394 30 S N 2.863 118.637 115.700 0.124 0.000 4.141 30 S HA -0.286 4.184 4.470 -0.000 0.000 0.622 30 S C 0.814 175.545 174.600 0.217 0.000 1.894 30 S CA 1.744 60.017 58.200 0.123 0.000 4.238 30 S CB -1.128 62.114 63.200 0.070 0.000 0.205 30 S HN 0.912 nan 8.310 nan 0.000 0.486 31 N N 1.600 120.402 118.700 0.171 0.000 2.351 31 N HA 0.178 4.918 4.740 -0.000 0.000 0.254 31 N C -0.928 174.646 175.510 0.106 0.000 1.241 31 N CA -0.275 52.907 53.050 0.220 0.000 0.883 31 N CB -0.454 38.167 38.487 0.222 0.000 1.202 31 N HN 0.379 nan 8.380 nan 0.000 0.512 32 N N 1.404 120.068 118.700 -0.059 0.000 3.331 32 N HA 0.104 4.844 4.740 -0.000 0.000 0.303 32 N C -1.083 173.962 175.510 -0.775 0.000 1.326 32 N CA -0.085 52.792 53.050 -0.287 0.000 1.207 32 N CB 0.555 38.965 38.487 -0.127 0.000 1.477 32 N HN 0.333 nan 8.380 nan 0.000 0.541 33 L N 2.313 122.933 121.223 -1.005 0.000 2.409 33 L HA 0.408 4.748 4.340 -0.000 0.000 0.272 33 L C -1.041 175.189 176.870 -1.067 0.000 0.980 33 L CA -0.412 53.743 54.840 -1.142 0.000 0.826 33 L CB 1.273 42.457 42.059 -1.458 0.000 1.268 33 L HN 0.339 nan 8.230 nan 0.000 0.407 34 H N 2.878 121.617 119.070 -0.552 0.000 2.622 34 H HA 0.378 4.934 4.556 -0.000 0.000 0.363 34 H C -1.486 173.531 175.328 -0.519 0.000 1.151 34 H CA -0.463 55.307 56.048 -0.463 0.000 1.184 34 H CB 1.465 30.960 29.762 -0.444 0.000 1.643 34 H HN 0.557 nan 8.280 nan 0.000 0.531 35 W N 1.253 122.372 121.300 -0.300 0.000 2.606 35 W HA 0.427 5.087 4.660 0.000 0.000 0.332 35 W C -0.920 175.325 176.519 -0.456 0.000 1.052 35 W CA -0.535 56.695 57.345 -0.193 0.000 1.223 35 W CB 1.044 30.482 29.460 -0.037 0.000 1.383 35 W HN 0.404 nan 8.180 nan 0.000 0.524 36 Y N 1.155 121.702 120.300 0.412 0.000 2.446 36 Y HA 0.342 4.892 4.550 -0.000 0.000 0.345 36 Y C 0.107 176.145 175.900 0.230 0.000 0.984 36 Y CA -1.359 56.908 58.100 0.279 0.000 1.058 36 Y CB 1.883 40.509 38.460 0.278 0.000 1.220 36 Y HN 0.311 nan 8.280 nan 0.000 0.455 37 Q N 2.813 122.700 119.800 0.145 0.000 2.245 37 Q HA 0.408 4.748 4.340 -0.000 0.000 0.256 37 Q C -1.350 174.613 176.000 -0.062 0.000 0.942 37 Q CA -0.809 54.871 55.803 -0.205 0.000 0.896 37 Q CB 1.749 30.301 28.738 -0.310 0.000 1.272 37 Q HN 0.809 nan 8.270 nan 0.000 0.442 38 Q N 3.024 122.750 119.800 -0.122 0.000 2.285 38 Q HA 0.386 4.726 4.340 -0.000 0.000 0.269 38 Q C -1.672 174.288 176.000 -0.066 0.000 1.030 38 Q CA -0.545 55.270 55.803 0.021 0.000 0.788 38 Q CB 1.711 30.590 28.738 0.235 0.000 1.266 38 Q HN 0.539 nan 8.270 nan 0.000 0.438 39 K N 0.967 121.334 120.400 -0.055 0.000 2.185 39 K HA 0.476 4.796 4.320 -0.000 0.000 0.240 39 K C -0.613 175.926 176.600 -0.103 0.000 0.983 39 K CA -0.717 55.529 56.287 -0.068 0.000 0.873 39 K CB 1.699 34.169 32.500 -0.050 0.000 1.118 39 K HN 0.540 nan 8.250 nan 0.000 0.441 40 S N 2.731 118.310 115.700 -0.202 0.000 2.544 40 S HA -0.032 4.438 4.470 -0.000 0.000 0.290 40 S C -0.248 173.991 174.600 -0.601 0.000 1.276 40 S CA 0.074 57.985 58.200 -0.482 0.000 1.075 40 S CB -0.209 62.618 63.200 -0.622 0.000 0.849 40 S HN 0.802 nan 8.310 nan 0.000 0.494 41 H N -0.268 118.817 119.070 0.027 0.000 2.820 41 H HA -0.139 4.416 4.556 -0.000 0.000 0.295 41 H C -0.122 175.214 175.328 0.012 0.000 1.187 41 H CA 1.120 57.178 56.048 0.017 0.000 1.144 41 H CB -2.219 27.551 29.762 0.014 0.000 1.354 41 H HN 0.734 nan 8.280 nan 0.000 0.395 42 E N -0.223 120.007 120.200 0.050 0.000 2.416 42 E HA 0.590 4.940 4.350 -0.000 0.000 0.273 42 E C -0.307 176.304 176.600 0.018 0.000 0.935 42 E CA -0.883 55.536 56.400 0.032 0.000 0.784 42 E CB 1.911 31.619 29.700 0.013 0.000 1.301 42 E HN 0.105 nan 8.360 nan 0.000 0.454 43 S N 1.627 117.333 115.700 0.010 0.000 2.632 43 S HA 0.397 4.867 4.470 -0.000 0.000 0.271 43 S C -2.306 172.299 174.600 0.008 0.000 1.260 43 S CA -1.148 57.048 58.200 -0.007 0.000 1.010 43 S CB 0.473 63.665 63.200 -0.013 0.000 0.965 43 S HN 0.303 nan 8.310 nan 0.000 0.534 44 P HA 0.219 nan 4.420 nan 0.000 0.269 44 P C -0.589 176.777 177.300 0.109 0.000 1.215 44 P CA -0.257 62.878 63.100 0.059 0.000 0.780 44 P CB 0.373 32.039 31.700 -0.057 0.000 0.898 45 R N 2.501 123.111 120.500 0.184 0.000 2.564 45 R HA 0.403 4.743 4.340 -0.000 0.000 0.284 45 R C -1.161 175.251 176.300 0.187 0.000 1.031 45 R CA -0.844 55.347 56.100 0.153 0.000 0.904 45 R CB 1.033 31.361 30.300 0.047 0.000 1.199 45 R HN 0.411 nan 8.270 nan 0.000 0.443 46 L N 4.873 126.178 121.223 0.137 0.000 2.534 46 L HA -0.030 4.310 4.340 -0.000 0.000 0.271 46 L C 0.294 177.094 176.870 -0.117 0.000 1.178 46 L CA -0.039 54.746 54.840 -0.090 0.000 0.907 46 L CB 0.778 42.797 42.059 -0.067 0.000 1.164 46 L HN 0.781 nan 8.230 nan 0.000 0.482 47 L N 5.995 127.123 121.223 -0.158 0.000 2.347 47 L HA 0.301 4.641 4.340 -0.000 0.000 0.196 47 L C 0.286 177.097 176.870 -0.098 0.000 1.072 47 L CA 1.022 55.764 54.840 -0.164 0.000 0.817 47 L CB 0.427 42.374 42.059 -0.187 0.000 1.029 47 L HN 0.375 nan 8.230 nan 0.000 0.478 48 I N 0.165 120.715 120.570 -0.035 0.000 2.619 48 I HA 0.291 4.460 4.170 -0.000 0.000 0.292 48 I C -0.804 175.337 176.117 0.039 0.000 1.100 48 I CA -0.632 60.696 61.300 0.048 0.000 1.043 48 I CB 1.906 40.015 38.000 0.181 0.000 1.239 48 I HN 0.147 nan 8.210 nan 0.000 0.420 49 K N 3.642 124.080 120.400 0.063 0.000 2.328 49 K HA 0.603 4.923 4.320 -0.000 0.000 0.246 49 K C -1.181 175.527 176.600 0.180 0.000 0.955 49 K CA -0.817 55.513 56.287 0.073 0.000 0.817 49 K CB 1.346 33.818 32.500 -0.047 0.000 1.208 49 K HN 0.385 nan 8.250 nan 0.000 0.432 50 Y N 1.303 121.718 120.300 0.191 0.000 2.988 50 Y HA -0.316 4.234 4.550 -0.000 0.000 0.193 50 Y C 1.143 177.079 175.900 0.060 0.000 1.388 50 Y CA 0.966 59.104 58.100 0.063 0.000 0.904 50 Y CB -2.320 36.185 38.460 0.075 0.000 1.297 50 Y HN 1.085 nan 8.280 nan 0.000 0.432 51 A N -1.146 121.741 122.820 0.111 0.000 1.467 51 A HA -0.416 3.904 4.320 -0.000 0.000 0.224 51 A C 1.702 179.446 177.584 0.267 0.000 0.387 51 A CA 2.704 54.888 52.037 0.246 0.000 1.098 51 A CB -2.123 17.101 19.000 0.372 0.000 1.464 51 A HN 1.574 nan 8.150 nan 0.000 0.719 52 S N -0.677 115.149 115.700 0.210 0.000 2.701 52 S HA 0.392 4.862 4.470 -0.000 0.000 0.242 52 S C 0.215 174.891 174.600 0.127 0.000 1.025 52 S CA 0.330 58.623 58.200 0.155 0.000 1.016 52 S CB 0.306 63.581 63.200 0.125 0.000 0.977 52 S HN 0.710 nan 8.310 nan 0.000 0.546 53 Q N 2.660 122.546 119.800 0.145 0.000 2.389 53 Q HA 0.387 4.727 4.340 -0.000 0.000 0.244 53 Q C -0.654 175.397 176.000 0.085 0.000 1.056 53 Q CA -0.150 55.722 55.803 0.115 0.000 0.908 53 Q CB 0.852 29.677 28.738 0.145 0.000 1.273 53 Q HN 0.293 nan 8.270 nan 0.000 0.471 54 S N 2.433 118.170 115.700 0.061 0.000 2.562 54 S HA 0.175 4.645 4.470 -0.000 0.000 0.281 54 S C 0.408 175.023 174.600 0.025 0.000 1.333 54 S CA -0.636 57.585 58.200 0.036 0.000 1.052 54 S CB 0.163 63.385 63.200 0.037 0.000 0.884 54 S HN 0.505 nan 8.310 nan 0.000 0.506 55 I N 0.041 120.611 120.570 0.000 0.000 2.519 55 I HA 0.377 4.547 4.170 -0.000 0.000 0.287 55 I C 0.336 176.453 176.117 0.000 0.000 1.047 55 I CA -0.284 61.015 61.300 -0.001 0.000 1.381 55 I CB 0.364 38.352 38.000 -0.020 0.000 1.417 55 I HN 0.355 nan 8.210 nan 0.000 0.540 56 S N 4.747 120.452 115.700 0.008 0.000 2.626 56 S HA 0.336 4.806 4.470 -0.000 0.000 0.303 56 S C 1.311 175.915 174.600 0.007 0.000 1.256 56 S CA 0.786 58.992 58.200 0.011 0.000 1.069 56 S CB -0.190 63.017 63.200 0.012 0.000 0.807 56 S HN 1.509 nan 8.310 nan 0.000 0.500 57 G N 2.556 111.363 108.800 0.013 0.000 2.234 57 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.235 57 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.235 57 G C 0.171 175.082 174.900 0.018 0.000 0.997 57 G CA -0.326 44.782 45.100 0.014 0.000 0.623 57 G HN 0.597 nan 8.290 nan 0.000 0.514 58 I N 3.605 124.181 120.570 0.010 0.000 2.648 58 I HA 0.222 4.392 4.170 -0.000 0.000 0.284 58 I C -0.968 175.204 176.117 0.091 0.000 1.153 58 I CA -2.049 59.259 61.300 0.014 0.000 1.426 58 I CB -0.013 37.960 38.000 -0.045 0.000 1.381 58 I HN 0.097 nan 8.210 nan 0.000 0.571 59 P HA 0.111 nan 4.420 nan 0.000 0.275 59 P C 0.753 178.164 177.300 0.184 0.000 1.228 59 P CA -0.311 62.890 63.100 0.168 0.000 0.786 59 P CB 0.591 32.392 31.700 0.168 0.000 0.927 60 S N 3.013 118.763 115.700 0.084 0.000 2.402 60 S HA -0.259 4.211 4.470 -0.000 0.000 0.233 60 S C 1.700 176.298 174.600 -0.003 0.000 1.030 60 S CA 1.118 59.342 58.200 0.041 0.000 1.003 60 S CB -0.849 62.357 63.200 0.010 0.000 0.813 60 S HN 0.661 nan 8.310 nan 0.000 0.477 61 R N 0.309 120.762 120.500 -0.078 0.000 2.193 61 R HA 0.049 4.389 4.340 -0.000 0.000 0.229 61 R C -0.231 175.896 176.300 -0.288 0.000 1.110 61 R CA 0.505 56.475 56.100 -0.216 0.000 0.988 61 R CB -0.713 29.365 30.300 -0.369 0.000 0.871 61 R HN 0.440 nan 8.270 nan 0.000 0.458 62 F N 1.250 121.150 119.950 -0.084 0.000 2.399 62 F HA 0.352 4.879 4.527 -0.000 0.000 0.342 62 F C 0.536 176.276 175.800 -0.100 0.000 1.106 62 F CA 0.020 57.954 58.000 -0.111 0.000 1.196 62 F CB 1.608 40.559 39.000 -0.082 0.000 1.163 62 F HN -0.048 nan 8.300 nan 0.000 0.547 63 S N 1.089 116.820 115.700 0.052 0.000 2.543 63 S HA 0.767 5.237 4.470 -0.000 0.000 0.274 63 S C -0.701 173.869 174.600 -0.050 0.000 1.149 63 S CA -0.460 57.743 58.200 0.006 0.000 0.866 63 S CB 1.320 64.510 63.200 -0.018 0.000 1.111 63 S HN 1.001 nan 8.310 nan 0.000 0.457 64 G N 1.267 110.062 108.800 -0.009 0.000 2.569 64 G HA2 0.811 4.771 3.960 -0.000 0.000 0.300 64 G HA3 0.811 4.771 3.960 -0.000 0.000 0.300 64 G C -0.924 174.034 174.900 0.097 0.000 1.269 64 G CA -0.347 44.754 45.100 0.001 0.000 0.959 64 G HN 1.439 nan 8.290 nan 0.000 0.478 65 S N -1.650 114.144 115.700 0.156 0.000 2.615 65 S HA 0.949 5.419 4.470 -0.000 0.000 0.269 65 S C -0.216 174.503 174.600 0.199 0.000 1.161 65 S CA -0.139 58.145 58.200 0.140 0.000 0.817 65 S CB 1.661 64.894 63.200 0.055 0.000 1.131 65 S HN 2.604 nan 8.310 nan 0.000 0.467 66 G N -0.299 108.547 108.800 0.077 0.000 2.357 66 G HA2 0.474 4.434 3.960 -0.000 0.000 0.643 66 G HA3 0.474 4.434 3.960 -0.000 0.000 0.643 66 G C -0.751 173.995 174.900 -0.258 0.000 1.358 66 G CA 0.092 45.062 45.100 -0.215 0.000 0.986 66 G HN 2.136 nan 8.290 nan 0.000 0.620 67 S N -0.986 114.321 115.700 -0.654 0.000 2.578 67 S HA 0.810 5.280 4.470 -0.000 0.000 0.272 67 S C 1.149 175.516 174.600 -0.387 0.000 1.145 67 S CA 1.096 59.108 58.200 -0.312 0.000 0.835 67 S CB 1.024 64.183 63.200 -0.069 0.000 1.104 67 S HN 3.072 nan 8.310 nan 0.000 0.458 68 G N 2.510 111.279 108.800 -0.053 0.000 3.729 68 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.327 68 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.327 68 G C 0.895 175.810 174.900 0.025 0.000 1.293 68 G CA 1.713 46.811 45.100 -0.004 0.000 1.011 68 G HN 2.103 nan 8.290 nan 0.000 0.673 69 T N -2.093 112.391 114.554 -0.116 0.000 3.004 69 T HA 0.491 4.841 4.350 -0.000 0.000 0.266 69 T C 0.057 174.713 174.700 -0.074 0.000 0.986 69 T CA 0.951 63.058 62.100 0.012 0.000 0.902 69 T CB 0.969 69.841 68.868 0.007 0.000 1.118 69 T HN 0.456 nan 8.240 nan 0.000 0.522 70 D N 0.578 120.712 120.400 -0.443 0.000 2.492 70 D HA 0.625 5.265 4.640 -0.000 0.000 0.248 70 D C -1.436 174.508 176.300 -0.593 0.000 1.101 70 D CA -0.374 53.440 54.000 -0.310 0.000 0.840 70 D CB 1.205 41.894 40.800 -0.185 0.000 1.209 70 D HN 0.140 nan 8.370 nan 0.000 0.524 71 F N 0.647 120.660 119.950 0.105 0.000 2.577 71 F HA 0.648 5.175 4.527 -0.000 0.000 0.318 71 F C 0.383 176.358 175.800 0.292 0.000 1.065 71 F CA -0.864 57.256 58.000 0.200 0.000 0.929 71 F CB 2.460 41.567 39.000 0.179 0.000 1.237 71 F HN 0.031 nan 8.300 nan 0.000 0.468 72 T N 2.860 117.665 114.554 0.417 0.000 2.952 72 T HA 0.540 4.890 4.350 -0.000 0.000 0.305 72 T C -2.054 172.629 174.700 -0.029 0.000 1.064 72 T CA -0.652 61.572 62.100 0.206 0.000 1.008 72 T CB 1.277 70.190 68.868 0.075 0.000 1.078 72 T HN 0.680 nan 8.240 nan 0.000 0.459 73 L N 4.203 125.158 121.223 -0.446 0.000 2.298 73 L HA 0.644 4.984 4.340 -0.000 0.000 0.284 73 L C -0.172 176.426 176.870 -0.453 0.000 1.013 73 L CA -0.513 53.838 54.840 -0.815 0.000 0.824 73 L CB 1.441 42.566 42.059 -1.555 0.000 1.221 73 L HN 0.886 nan 8.230 nan 0.000 0.418 74 S N 5.884 121.397 115.700 -0.312 0.000 2.475 74 S HA 0.736 5.206 4.470 -0.000 0.000 0.298 74 S C -0.671 173.769 174.600 -0.267 0.000 1.119 74 S CA -0.566 57.492 58.200 -0.237 0.000 1.085 74 S CB 1.133 64.238 63.200 -0.158 0.000 1.028 74 S HN 0.491 nan 8.310 nan 0.000 0.489 75 I N 4.394 124.775 120.570 -0.315 0.000 2.466 75 I HA 0.410 4.579 4.170 -0.000 0.000 0.289 75 I C 0.741 176.658 176.117 -0.333 0.000 1.026 75 I CA -0.827 60.202 61.300 -0.453 0.000 1.078 75 I CB 1.942 39.578 38.000 -0.607 0.000 1.249 75 I HN 0.585 nan 8.210 nan 0.000 0.429 76 N N 2.311 120.828 118.700 -0.306 0.000 2.084 76 N HA 0.040 4.779 4.740 -0.000 0.000 0.188 76 N C 0.195 175.593 175.510 -0.187 0.000 1.078 76 N CA 1.198 54.125 53.050 -0.206 0.000 0.877 76 N CB 0.207 38.599 38.487 -0.159 0.000 1.051 76 N HN 0.570 nan 8.380 nan 0.000 0.440 77 S N 0.427 116.021 115.700 -0.177 0.000 2.404 77 S HA 0.309 4.778 4.470 -0.000 0.000 0.309 77 S C -0.576 173.910 174.600 -0.189 0.000 1.076 77 S CA -0.585 57.532 58.200 -0.139 0.000 1.095 77 S CB 0.756 63.898 63.200 -0.097 0.000 0.972 77 S HN 0.143 nan 8.310 nan 0.000 0.484 78 V N 4.758 124.554 119.914 -0.197 0.000 2.617 78 V HA 0.047 4.166 4.120 -0.000 0.000 0.304 78 V C 0.751 176.720 176.094 -0.209 0.000 1.040 78 V CA 0.307 62.439 62.300 -0.280 0.000 1.149 78 V CB 0.299 31.933 31.823 -0.315 0.000 0.914 78 V HN 0.695 nan 8.190 nan 0.000 0.487 79 E N 2.383 122.437 120.200 -0.243 0.000 2.227 79 E HA 0.254 4.604 4.350 -0.000 0.000 0.268 79 E C 1.225 177.773 176.600 -0.087 0.000 0.990 79 E CA 0.206 56.542 56.400 -0.107 0.000 0.856 79 E CB 1.650 31.308 29.700 -0.070 0.000 1.159 79 E HN 0.851 nan 8.360 nan 0.000 0.401 80 T N -1.774 112.845 114.554 0.108 0.000 2.881 80 T HA -0.207 4.143 4.350 -0.000 0.000 0.270 80 T C 1.210 176.053 174.700 0.238 0.000 1.068 80 T CA 1.498 63.791 62.100 0.322 0.000 1.131 80 T CB -0.109 68.898 68.868 0.232 0.000 0.871 80 T HN 0.624 nan 8.240 nan 0.000 0.479 81 E N 0.902 121.159 120.200 0.094 0.000 2.511 81 E HA -0.066 4.284 4.350 -0.000 0.000 0.196 81 E C 0.595 177.235 176.600 0.065 0.000 1.066 81 E CA 0.507 56.959 56.400 0.086 0.000 0.871 81 E CB -0.144 29.598 29.700 0.070 0.000 0.863 81 E HN 0.399 nan 8.360 nan 0.000 0.520 82 D N 0.102 120.473 120.400 -0.048 0.000 2.389 82 D HA 0.094 4.734 4.640 -0.000 0.000 0.206 82 D C -0.418 175.829 176.300 -0.088 0.000 1.055 82 D CA 0.013 53.984 54.000 -0.048 0.000 0.856 82 D CB 0.027 40.691 40.800 -0.228 0.000 0.957 82 D HN 0.108 nan 8.370 nan 0.000 0.509 83 F N 0.994 121.024 119.950 0.134 0.000 2.484 83 F HA 0.472 4.999 4.527 -0.000 0.000 0.360 83 F C 1.552 177.405 175.800 0.088 0.000 1.101 83 F CA 0.451 58.524 58.000 0.122 0.000 1.251 83 F CB 1.081 40.117 39.000 0.060 0.000 1.132 83 F HN -0.059 nan 8.300 nan 0.000 0.570 84 G N 2.206 111.154 108.800 0.247 0.000 2.368 84 G HA2 0.301 4.261 3.960 -0.000 0.000 0.269 84 G HA3 0.301 4.261 3.960 -0.000 0.000 0.269 84 G C -1.888 173.033 174.900 0.034 0.000 1.291 84 G CA -1.179 43.962 45.100 0.068 0.000 0.903 84 G HN 0.480 nan 8.290 nan 0.000 0.483 85 M N 0.003 119.517 119.600 -0.142 0.000 2.318 85 M HA 0.807 5.287 4.480 -0.000 0.000 0.347 85 M C -1.578 174.443 176.300 -0.465 0.000 1.175 85 M CA -0.429 54.728 55.300 -0.239 0.000 1.075 85 M CB 1.247 33.724 32.600 -0.206 0.000 1.614 85 M HN 0.476 nan 8.290 nan 0.000 0.456 86 Y N 3.341 123.445 120.300 -0.327 0.000 2.477 86 Y HA 0.685 5.235 4.550 -0.000 0.000 0.347 86 Y C -1.355 174.441 175.900 -0.172 0.000 0.981 86 Y CA -0.595 57.469 58.100 -0.061 0.000 1.033 86 Y CB 1.552 40.083 38.460 0.119 0.000 1.245 86 Y HN 0.542 nan 8.280 nan 0.000 0.455 87 F N 1.345 121.593 119.950 0.498 0.000 2.588 87 F HA 0.643 5.170 4.527 -0.000 0.000 0.310 87 F C -0.478 175.491 175.800 0.282 0.000 1.082 87 F CA -1.266 56.958 58.000 0.374 0.000 0.929 87 F CB 1.503 40.700 39.000 0.328 0.000 1.254 87 F HN 0.575 nan 8.300 nan 0.000 0.455 88 c N 1.367 120.057 118.600 0.150 0.000 2.411 88 c HA 0.846 5.416 4.570 -0.000 0.000 0.330 88 c C -0.825 173.189 174.090 -0.127 0.000 1.224 88 c CA -0.533 55.563 56.329 -0.388 0.000 1.770 88 c CB 1.475 43.329 42.510 -1.094 0.000 2.297 88 c HN 0.889 nan 8.230 nan 0.000 0.507 89 Q N 2.161 121.797 119.800 -0.273 0.000 2.331 89 Q HA 0.409 4.749 4.340 -0.000 0.000 0.272 89 Q C -1.494 174.215 176.000 -0.484 0.000 1.062 89 Q CA -0.092 55.432 55.803 -0.465 0.000 0.806 89 Q CB 2.336 30.692 28.738 -0.637 0.000 1.312 89 Q HN 0.935 nan 8.270 nan 0.000 0.431 90 Q N 1.951 121.462 119.800 -0.482 0.000 2.271 90 Q HA 0.342 4.682 4.340 -0.000 0.000 0.258 90 Q C -0.784 174.996 176.000 -0.366 0.000 0.936 90 Q CA -0.078 55.456 55.803 -0.448 0.000 0.909 90 Q CB 1.572 30.093 28.738 -0.361 0.000 1.253 90 Q HN 0.656 nan 8.270 nan 0.000 0.440 91 S N 2.550 118.054 115.700 -0.327 0.000 2.650 91 S HA 0.118 4.588 4.470 -0.000 0.000 0.240 91 S C 0.814 175.237 174.600 -0.295 0.000 1.007 91 S CA -0.225 57.816 58.200 -0.264 0.000 0.984 91 S CB -0.032 63.160 63.200 -0.013 0.000 0.910 91 S HN 0.669 nan 8.310 nan 0.000 0.509 92 N N 2.670 121.209 118.700 -0.268 0.000 2.062 92 N HA -0.041 4.699 4.740 -0.000 0.000 0.191 92 N C 0.428 175.796 175.510 -0.237 0.000 1.042 92 N CA 1.617 54.549 53.050 -0.196 0.000 0.845 92 N CB 0.058 38.466 38.487 -0.131 0.000 1.024 92 N HN 0.594 nan 8.380 nan 0.000 0.424 93 S N -1.597 113.958 115.700 -0.242 0.000 2.715 93 S HA 0.468 4.938 4.470 -0.000 0.000 0.307 93 S C -0.865 173.568 174.600 -0.277 0.000 1.119 93 S CA -0.894 57.185 58.200 -0.201 0.000 0.937 93 S CB 1.435 64.606 63.200 -0.048 0.000 1.150 93 S HN 0.203 nan 8.310 nan 0.000 0.521 94 W N 2.738 124.028 121.300 -0.016 0.000 2.469 94 W HA 0.433 5.093 4.660 -0.000 0.000 0.320 94 W C -2.345 174.166 176.519 -0.013 0.000 1.086 94 W CA -1.721 55.615 57.345 -0.015 0.000 1.211 94 W CB 1.049 30.504 29.460 -0.008 0.000 1.298 94 W HN 0.526 nan 8.180 nan 0.000 0.525 95 P HA 0.278 nan 4.420 nan 0.000 0.276 95 P C -0.525 176.840 177.300 0.108 0.000 1.261 95 P CA -0.359 62.926 63.100 0.310 0.000 0.800 95 P CB 1.514 33.325 31.700 0.185 0.000 1.066 96 L N 1.065 122.339 121.223 0.085 0.000 2.410 96 L HA 0.269 4.609 4.340 -0.000 0.000 0.273 96 L C 1.047 177.863 176.870 -0.089 0.000 1.152 96 L CA 0.033 54.800 54.840 -0.120 0.000 0.855 96 L CB 0.192 42.181 42.059 -0.117 0.000 1.129 96 L HN 0.508 nan 8.230 nan 0.000 0.463 97 T N -0.834 113.605 114.554 -0.191 0.000 2.908 97 T HA 0.709 5.059 4.350 -0.000 0.000 0.290 97 T C -0.656 173.868 174.700 -0.293 0.000 1.034 97 T CA -0.694 61.342 62.100 -0.106 0.000 1.010 97 T CB 1.859 70.701 68.868 -0.043 0.000 1.068 97 T HN 0.129 nan 8.240 nan 0.000 0.481 98 F N -0.103 119.810 119.950 -0.062 0.000 2.577 98 F HA 0.701 5.228 4.527 -0.000 0.000 0.318 98 F C 0.917 176.719 175.800 0.002 0.000 1.065 98 F CA -0.609 57.361 58.000 -0.050 0.000 0.929 98 F CB 2.167 41.108 39.000 -0.098 0.000 1.237 98 F HN 1.012 nan 8.300 nan 0.000 0.468 99 G N 0.079 109.041 108.800 0.270 0.000 2.504 99 G HA2 0.417 4.377 3.960 -0.000 0.000 0.288 99 G HA3 0.417 4.377 3.960 -0.000 0.000 0.288 99 G C 0.855 175.947 174.900 0.320 0.000 1.182 99 G CA -0.267 44.961 45.100 0.213 0.000 0.894 99 G HN 0.924 nan 8.290 nan 0.000 0.521 100 G N -1.183 107.761 108.800 0.239 0.000 2.598 100 G HA2 0.456 4.416 3.960 -0.000 0.000 0.215 100 G HA3 0.456 4.416 3.960 -0.000 0.000 0.215 100 G C 1.033 176.103 174.900 0.283 0.000 1.131 100 G CA 0.972 46.216 45.100 0.241 0.000 0.785 100 G HN 1.966 nan 8.290 nan 0.000 0.539 101 G N -1.528 107.396 108.800 0.206 0.000 2.707 101 G HA2 0.150 4.110 3.960 -0.000 0.000 0.686 101 G HA3 0.150 4.110 3.960 -0.000 0.000 0.686 101 G C -0.570 174.294 174.900 -0.060 0.000 1.315 101 G CA -0.246 44.758 45.100 -0.159 0.000 0.832 101 G HN 0.836 nan 8.290 nan 0.000 0.573 102 S N -0.075 115.574 115.700 -0.085 0.000 2.614 102 S HA 0.624 5.094 4.470 -0.000 0.000 0.288 102 S C -0.310 174.313 174.600 0.039 0.000 1.137 102 S CA -0.617 57.602 58.200 0.030 0.000 0.992 102 S CB 1.869 65.133 63.200 0.106 0.000 1.026 102 S HN 0.866 nan 8.310 nan 0.000 0.486 103 K N 2.587 123.019 120.400 0.053 0.000 2.185 103 K HA 0.584 4.904 4.320 -0.000 0.000 0.269 103 K C -1.385 175.302 176.600 0.145 0.000 0.987 103 K CA -0.608 55.733 56.287 0.089 0.000 0.865 103 K CB 0.700 33.239 32.500 0.065 0.000 1.090 103 K HN 0.445 nan 8.250 nan 0.000 0.450 104 L N 4.695 126.050 121.223 0.221 0.000 2.262 104 L HA 0.382 4.722 4.340 -0.000 0.000 0.288 104 L C -0.926 176.171 176.870 0.379 0.000 1.035 104 L CA -0.042 54.973 54.840 0.291 0.000 0.820 104 L CB 0.822 43.067 42.059 0.311 0.000 1.204 104 L HN 0.794 nan 8.230 nan 0.000 0.424 105 E N 4.301 124.674 120.200 0.290 0.000 2.199 105 E HA 0.391 4.741 4.350 -0.000 0.000 0.269 105 E C -0.439 176.124 176.600 -0.061 0.000 0.899 105 E CA -0.769 55.717 56.400 0.143 0.000 0.772 105 E CB 1.918 31.721 29.700 0.172 0.000 1.155 105 E HN 0.564 nan 8.360 nan 0.000 0.408 106 I N 2.998 123.239 120.570 -0.548 0.000 2.494 106 I HA 0.060 4.230 4.170 -0.000 0.000 0.289 106 I C -0.233 175.674 176.117 -0.349 0.000 1.106 106 I CA -0.160 60.651 61.300 -0.816 0.000 1.369 106 I CB 0.154 37.369 38.000 -1.309 0.000 1.410 106 I HN 0.598 nan 8.210 nan 0.000 0.523 107 K N 8.710 128.997 120.400 -0.189 0.000 2.297 107 K HA 0.372 4.692 4.320 -0.000 0.000 0.286 107 K C -0.473 175.951 176.600 -0.292 0.000 1.053 107 K CA -0.478 55.748 56.287 -0.102 0.000 0.940 107 K CB 0.687 33.227 32.500 0.067 0.000 1.019 107 K HN 0.846 nan 8.250 nan 0.000 0.475 108 R N 2.055 122.209 120.500 -0.576 0.000 2.947 108 R HA 0.627 4.967 4.340 -0.000 0.000 0.253 108 R C -1.187 174.906 176.300 -0.345 0.000 1.208 108 R CA -1.018 54.794 56.100 -0.480 0.000 1.012 108 R CB 0.523 30.474 30.300 -0.582 0.000 1.267 108 R HN 0.451 nan 8.270 nan 0.000 0.473 109 A N 0.789 123.501 122.820 -0.180 0.000 2.445 109 A HA 0.183 4.503 4.320 -0.000 0.000 0.242 109 A C -0.644 176.985 177.584 0.074 0.000 1.075 109 A CA -0.145 51.875 52.037 -0.028 0.000 0.777 109 A CB -0.233 18.765 19.000 -0.004 0.000 1.013 109 A HN 0.675 nan 8.150 nan 0.000 0.493 110 D N 0.461 120.988 120.400 0.213 0.000 2.493 110 D HA 0.415 5.054 4.640 -0.000 0.000 0.240 110 D C 0.109 176.572 176.300 0.272 0.000 1.142 110 D CA 1.814 56.017 54.000 0.338 0.000 0.872 110 D CB 0.579 41.526 40.800 0.244 0.000 1.173 110 D HN 0.782 nan 8.370 nan 0.000 0.467 111 A N 1.756 124.776 122.820 0.333 0.000 2.427 111 A HA 0.708 5.028 4.320 -0.000 0.000 0.298 111 A C -0.593 177.081 177.584 0.150 0.000 1.036 111 A CA -0.668 51.496 52.037 0.212 0.000 0.701 111 A CB 1.459 20.569 19.000 0.183 0.000 1.250 111 A HN 0.562 nan 8.150 nan 0.000 0.412 112 A N 3.826 126.703 122.820 0.095 0.000 2.354 112 A HA 0.770 5.090 4.320 -0.000 0.000 0.269 112 A C -2.276 175.295 177.584 -0.021 0.000 1.109 112 A CA -1.459 50.573 52.037 -0.008 0.000 0.800 112 A CB -0.240 18.798 19.000 0.064 0.000 1.045 112 A HN 0.604 nan 8.150 nan 0.000 0.489 113 P HA 0.153 nan 4.420 nan 0.000 0.271 113 P C -0.407 176.890 177.300 -0.006 0.000 1.218 113 P CA 0.163 63.241 63.100 -0.038 0.000 0.780 113 P CB 0.592 32.107 31.700 -0.307 0.000 0.901 114 T N 2.229 116.814 114.554 0.051 0.000 2.781 114 T HA 0.298 4.648 4.350 -0.000 0.000 0.305 114 T C -0.035 174.692 174.700 0.044 0.000 1.001 114 T CA -0.336 61.789 62.100 0.041 0.000 0.950 114 T CB 0.082 68.987 68.868 0.062 0.000 0.955 114 T HN 0.070 nan 8.240 nan 0.000 0.471 115 V N 4.119 124.035 119.914 0.003 0.000 2.407 115 V HA 0.513 4.633 4.120 -0.000 0.000 0.278 115 V C 0.213 176.304 176.094 -0.005 0.000 1.037 115 V CA -0.766 61.528 62.300 -0.010 0.000 0.900 115 V CB 1.295 33.070 31.823 -0.081 0.000 0.983 115 V HN 0.900 nan 8.190 nan 0.000 0.459 116 S N 5.560 121.286 115.700 0.044 0.000 2.502 116 S HA 0.737 5.206 4.470 -0.000 0.000 0.304 116 S C -0.557 173.909 174.600 -0.223 0.000 1.097 116 S CA -0.471 57.699 58.200 -0.051 0.000 1.045 116 S CB 2.019 65.316 63.200 0.161 0.000 1.019 116 S HN 0.691 nan 8.310 nan 0.000 0.481 117 I N 2.876 123.179 120.570 -0.446 0.000 2.404 117 I HA 0.648 4.818 4.170 -0.000 0.000 0.293 117 I C -1.852 173.826 176.117 -0.732 0.000 0.992 117 I CA -0.948 60.142 61.300 -0.350 0.000 1.149 117 I CB 0.695 38.666 38.000 -0.048 0.000 1.315 117 I HN 0.563 nan 8.210 nan 0.000 0.446 118 F N 7.543 127.436 119.950 -0.095 0.000 2.540 118 F HA 0.603 5.130 4.527 -0.000 0.000 0.317 118 F C -2.286 173.301 175.800 -0.355 0.000 1.104 118 F CA -2.109 55.766 58.000 -0.209 0.000 0.913 118 F CB 1.447 40.345 39.000 -0.170 0.000 1.170 118 F HN 0.278 nan 8.300 nan 0.000 0.450 119 P HA 0.324 nan 4.420 nan 0.000 0.276 119 P C -2.665 174.448 177.300 -0.313 0.000 1.261 119 P CA -1.677 61.004 63.100 -0.699 0.000 0.800 119 P CB 0.066 31.211 31.700 -0.925 0.000 1.066 120 P HA 0.047 nan 4.420 nan 0.000 0.268 120 P C -0.217 176.961 177.300 -0.203 0.000 1.208 120 P CA 0.275 63.175 63.100 -0.332 0.000 0.777 120 P CB 0.050 31.399 31.700 -0.584 0.000 0.875 121 S N 0.294 115.905 115.700 -0.148 0.000 2.617 121 S HA 0.157 4.627 4.470 -0.000 0.000 0.269 121 S C 1.275 175.825 174.600 -0.083 0.000 1.292 121 S CA -0.316 57.828 58.200 -0.093 0.000 1.010 121 S CB 0.547 63.702 63.200 -0.075 0.000 0.944 121 S HN 0.475 nan 8.310 nan 0.000 0.536 122 S N 1.312 116.983 115.700 -0.049 0.000 2.368 122 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 122 S C 1.579 176.159 174.600 -0.032 0.000 1.029 122 S CA 1.004 59.186 58.200 -0.029 0.000 0.988 122 S CB -0.731 62.461 63.200 -0.012 0.000 0.838 122 S HN 0.857 nan 8.310 nan 0.000 0.462 123 E N 1.802 121.981 120.200 -0.035 0.000 2.085 123 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 123 E C 2.250 178.825 176.600 -0.042 0.000 0.994 123 E CA 1.273 57.654 56.400 -0.032 0.000 0.801 123 E CB -0.397 29.285 29.700 -0.031 0.000 0.743 123 E HN 0.675 nan 8.360 nan 0.000 0.453 124 Q N 0.946 120.709 119.800 -0.061 0.000 2.020 124 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 124 Q C 2.482 178.442 176.000 -0.066 0.000 0.982 124 Q CA 1.008 56.767 55.803 -0.072 0.000 0.838 124 Q CB -0.075 28.600 28.738 -0.105 0.000 0.899 124 Q HN 0.268 nan 8.270 nan 0.000 0.423 125 L N 0.006 121.186 121.223 -0.073 0.000 2.021 125 L HA -0.262 4.078 4.340 -0.000 0.000 0.215 125 L C 2.450 179.310 176.870 -0.017 0.000 1.074 125 L CA 1.765 56.578 54.840 -0.044 0.000 0.760 125 L CB -0.768 41.276 42.059 -0.024 0.000 0.889 125 L HN 0.281 nan 8.230 nan 0.000 0.433 126 T N -1.307 113.237 114.554 -0.016 0.000 2.897 126 T HA -0.148 4.202 4.350 -0.000 0.000 0.271 126 T C 1.880 176.574 174.700 -0.010 0.000 1.084 126 T CA 1.515 63.610 62.100 -0.008 0.000 1.123 126 T CB -0.160 68.704 68.868 -0.006 0.000 0.865 126 T HN 0.323 nan 8.240 nan 0.000 0.496 127 S N 0.001 115.689 115.700 -0.019 0.000 2.558 127 S HA 0.353 4.823 4.470 -0.000 0.000 0.217 127 S C 1.657 176.248 174.600 -0.015 0.000 0.975 127 S CA 0.363 58.552 58.200 -0.018 0.000 0.912 127 S CB 0.061 63.246 63.200 -0.024 0.000 0.776 127 S HN 0.740 nan 8.310 nan 0.000 0.526 128 G N 1.188 109.980 108.800 -0.014 0.000 2.212 128 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.255 128 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.255 128 G C 0.094 174.986 174.900 -0.014 0.000 1.062 128 G CA -0.160 44.937 45.100 -0.005 0.000 0.815 128 G HN 0.850 nan 8.290 nan 0.000 0.497 129 G N -1.502 107.276 108.800 -0.037 0.000 2.569 129 G HA2 0.976 4.936 3.960 -0.000 0.000 0.300 129 G HA3 0.976 4.936 3.960 -0.000 0.000 0.300 129 G C -0.511 174.323 174.900 -0.111 0.000 1.269 129 G CA -0.170 44.896 45.100 -0.057 0.000 0.959 129 G HN 1.756 nan 8.290 nan 0.000 0.478 130 A N 0.559 123.288 122.820 -0.151 0.000 2.530 130 A HA 0.700 5.020 4.320 -0.000 0.000 0.279 130 A C -0.358 177.062 177.584 -0.274 0.000 1.109 130 A CA -0.439 51.416 52.037 -0.303 0.000 0.763 130 A CB 1.117 19.850 19.000 -0.445 0.000 1.257 130 A HN 0.732 nan 8.150 nan 0.000 0.424 131 S N 1.088 116.638 115.700 -0.250 0.000 2.442 131 S HA 0.560 5.030 4.470 -0.000 0.000 0.297 131 S C -0.008 174.460 174.600 -0.221 0.000 1.131 131 S CA -0.455 57.621 58.200 -0.206 0.000 1.092 131 S CB 1.333 64.446 63.200 -0.144 0.000 0.998 131 S HN 0.607 nan 8.310 nan 0.000 0.478 132 V N 4.243 124.024 119.914 -0.220 0.000 2.427 132 V HA 0.543 4.663 4.120 -0.000 0.000 0.286 132 V C -0.100 176.021 176.094 0.044 0.000 1.034 132 V CA -0.540 61.711 62.300 -0.083 0.000 0.893 132 V CB 1.525 33.301 31.823 -0.078 0.000 0.982 132 V HN 0.647 nan 8.190 nan 0.000 0.452 133 V N 3.247 123.247 119.914 0.143 0.000 2.769 133 V HA 0.535 4.654 4.120 -0.000 0.000 0.312 133 V C -0.572 175.590 176.094 0.114 0.000 1.061 133 V CA -0.541 61.797 62.300 0.065 0.000 0.931 133 V CB 2.147 33.834 31.823 -0.227 0.000 1.010 133 V HN 0.982 nan 8.190 nan 0.000 0.433 134 c N 4.657 123.243 118.600 -0.023 0.000 2.446 134 c HA 0.722 5.292 4.570 -0.000 0.000 0.329 134 c C -1.093 172.897 174.090 -0.167 0.000 1.166 134 c CA -0.655 55.600 56.329 -0.123 0.000 1.341 134 c CB 0.023 42.419 42.510 -0.190 0.000 1.970 134 c HN 0.661 nan 8.230 nan 0.000 0.452 135 F N 6.399 126.433 119.950 0.141 0.000 2.415 135 F HA 0.592 5.119 4.527 -0.000 0.000 0.348 135 F C 0.169 175.990 175.800 0.036 0.000 1.119 135 F CA -1.076 56.989 58.000 0.107 0.000 1.069 135 F CB 1.280 40.383 39.000 0.172 0.000 1.124 135 F HN 0.226 nan 8.300 nan 0.000 0.472 136 L N 4.676 126.011 121.223 0.187 0.000 2.387 136 L HA 0.366 4.706 4.340 -0.000 0.000 0.259 136 L C -0.522 176.501 176.870 0.254 0.000 1.050 136 L CA -0.386 54.488 54.840 0.056 0.000 0.922 136 L CB 0.048 42.002 42.059 -0.176 0.000 1.280 136 L HN 0.498 nan 8.230 nan 0.000 0.449 137 N N 3.252 122.100 118.700 0.247 0.000 2.509 137 N HA 0.219 4.959 4.740 -0.000 0.000 0.287 137 N C 0.217 175.899 175.510 0.286 0.000 1.121 137 N CA -0.334 52.870 53.050 0.257 0.000 0.977 137 N CB 0.987 39.557 38.487 0.138 0.000 1.167 137 N HN 0.379 nan 8.380 nan 0.000 0.476 138 N N 0.706 119.531 118.700 0.208 0.000 2.652 138 N HA -0.232 4.508 4.740 -0.000 0.000 0.281 138 N C -0.876 174.728 175.510 0.156 0.000 1.084 138 N CA 0.651 53.759 53.050 0.097 0.000 0.775 138 N CB -1.562 36.953 38.487 0.046 0.000 0.923 138 N HN 0.426 nan 8.380 nan 0.000 0.558 139 F N -1.157 118.831 119.950 0.064 0.000 2.598 139 F HA 0.844 5.371 4.527 -0.000 0.000 0.327 139 F C -0.614 175.322 175.800 0.227 0.000 1.057 139 F CA -1.592 56.406 58.000 -0.004 0.000 0.957 139 F CB 1.301 40.125 39.000 -0.293 0.000 1.278 139 F HN 0.100 nan 8.300 nan 0.000 0.484 140 Y N 2.208 122.664 120.300 0.259 0.000 2.333 140 Y HA 0.409 4.959 4.550 0.000 0.000 0.319 140 Y C -2.924 173.255 175.900 0.465 0.000 1.200 140 Y CA -2.082 56.209 58.100 0.319 0.000 1.084 140 Y CB 1.966 40.512 38.460 0.143 0.000 1.268 140 Y HN 0.519 nan 8.280 nan 0.000 0.422 141 P HA 0.091 nan 4.420 nan 0.000 0.282 141 P C -0.048 177.204 177.300 -0.080 0.000 1.286 141 P CA 0.019 62.765 63.100 -0.590 0.000 0.777 141 P CB 1.183 32.669 31.700 -0.358 0.000 1.184 142 K N -0.470 119.736 120.400 -0.323 0.000 2.217 142 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 142 K C 0.110 176.758 176.600 0.079 0.000 1.051 142 K CA 1.076 57.118 56.287 -0.408 0.000 0.952 142 K CB -0.669 31.193 32.500 -1.065 0.000 0.736 142 K HN 0.203 nan 8.250 nan 0.000 0.453 143 D N 0.713 121.136 120.400 0.040 0.000 2.417 143 D HA 0.227 4.867 4.640 -0.000 0.000 0.250 143 D C -0.735 175.718 176.300 0.255 0.000 1.166 143 D CA 0.440 54.498 54.000 0.096 0.000 0.881 143 D CB 0.686 41.473 40.800 -0.022 0.000 1.164 143 D HN 0.320 nan 8.370 nan 0.000 0.467 144 I N 2.122 122.868 120.570 0.294 0.000 2.918 144 I HA 0.324 4.494 4.170 -0.000 0.000 0.301 144 I C -1.696 174.511 176.117 0.150 0.000 1.312 144 I CA -0.707 60.695 61.300 0.171 0.000 1.007 144 I CB 1.761 39.707 38.000 -0.089 0.000 1.281 144 I HN 0.149 nan 8.210 nan 0.000 0.440 145 N N 4.690 123.414 118.700 0.040 0.000 2.258 145 N HA 0.608 5.348 4.740 -0.000 0.000 0.299 145 N C -1.543 173.947 175.510 -0.034 0.000 1.047 145 N CA -0.350 52.725 53.050 0.043 0.000 0.814 145 N CB 2.795 41.302 38.487 0.034 0.000 1.413 145 N HN 0.235 nan 8.380 nan 0.000 0.478 146 V N 1.462 121.362 119.914 -0.024 0.000 2.680 146 V HA 0.505 4.625 4.120 -0.000 0.000 0.309 146 V C -0.162 175.905 176.094 -0.046 0.000 1.052 146 V CA -0.684 61.555 62.300 -0.101 0.000 0.908 146 V CB 2.368 34.094 31.823 -0.162 0.000 1.001 146 V HN 0.546 nan 8.190 nan 0.000 0.431 147 K N 2.121 122.449 120.400 -0.119 0.000 2.468 147 K HA 0.526 4.846 4.320 -0.000 0.000 0.252 147 K C -1.982 174.572 176.600 -0.076 0.000 0.932 147 K CA -0.519 55.754 56.287 -0.024 0.000 0.794 147 K CB 1.815 34.290 32.500 -0.042 0.000 1.241 147 K HN 0.592 nan 8.250 nan 0.000 0.428 148 W N 2.277 123.569 121.300 -0.015 0.000 2.578 148 W HA 0.512 5.172 4.660 -0.000 0.000 0.353 148 W C -0.497 175.999 176.519 -0.037 0.000 1.088 148 W CA -0.380 56.958 57.345 -0.012 0.000 1.235 148 W CB 1.510 30.978 29.460 0.013 0.000 1.362 148 W HN 0.261 nan 8.180 nan 0.000 0.592 149 K N 2.534 123.048 120.400 0.188 0.000 2.535 149 K HA 0.479 4.799 4.320 -0.000 0.000 0.250 149 K C -1.380 175.193 176.600 -0.045 0.000 0.948 149 K CA -0.678 55.629 56.287 0.033 0.000 0.796 149 K CB 1.896 34.375 32.500 -0.034 0.000 1.216 149 K HN 0.287 nan 8.250 nan 0.000 0.432 150 I N 3.102 123.571 120.570 -0.169 0.000 2.354 150 I HA 0.169 4.339 4.170 -0.000 0.000 0.286 150 I C -0.534 175.344 176.117 -0.398 0.000 1.007 150 I CA -0.391 60.642 61.300 -0.445 0.000 1.167 150 I CB 1.275 38.886 38.000 -0.648 0.000 1.320 150 I HN 0.631 nan 8.210 nan 0.000 0.458 151 D N 5.381 125.555 120.400 -0.376 0.000 2.716 151 D HA -0.177 4.463 4.640 -0.000 0.000 0.239 151 D C 1.157 177.363 176.300 -0.158 0.000 1.125 151 D CA 1.511 55.368 54.000 -0.238 0.000 0.681 151 D CB -1.087 39.601 40.800 -0.186 0.000 1.070 151 D HN 1.130 nan 8.370 nan 0.000 0.432 152 G N -1.313 107.399 108.800 -0.146 0.000 2.189 152 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.267 152 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.267 152 G C 0.387 175.240 174.900 -0.079 0.000 0.975 152 G CA 0.685 45.727 45.100 -0.096 0.000 0.644 152 G HN 0.623 nan 8.290 nan 0.000 0.537 153 S N 0.052 115.696 115.700 -0.092 0.000 2.509 153 S HA 0.526 4.996 4.470 -0.000 0.000 0.297 153 S C 0.031 174.606 174.600 -0.042 0.000 1.118 153 S CA -0.620 57.543 58.200 -0.062 0.000 1.074 153 S CB 2.204 65.366 63.200 -0.063 0.000 1.038 153 S HN 0.447 nan 8.310 nan 0.000 0.498 154 E N 1.110 121.302 120.200 -0.014 0.000 2.392 154 E HA 0.195 4.545 4.350 -0.000 0.000 0.264 154 E C -0.237 176.379 176.600 0.027 0.000 1.024 154 E CA -0.084 56.328 56.400 0.019 0.000 0.903 154 E CB 0.488 30.201 29.700 0.022 0.000 0.963 154 E HN 0.347 nan 8.360 nan 0.000 0.432 155 R N 2.798 123.340 120.500 0.069 0.000 2.502 155 R HA 0.133 4.473 4.340 -0.000 0.000 0.298 155 R C -0.342 176.004 176.300 0.078 0.000 1.018 155 R CA -0.052 56.078 56.100 0.050 0.000 0.899 155 R CB 0.916 31.234 30.300 0.030 0.000 1.181 155 R HN 0.568 nan 8.270 nan 0.000 0.444 156 Q N 1.691 121.522 119.800 0.051 0.000 2.387 156 Q HA 0.249 4.589 4.340 -0.000 0.000 0.208 156 Q C -0.335 175.678 176.000 0.021 0.000 0.935 156 Q CA 0.382 56.218 55.803 0.055 0.000 0.891 156 Q CB 0.312 29.081 28.738 0.051 0.000 1.007 156 Q HN 0.629 nan 8.270 nan 0.000 0.548 157 N N 0.523 119.228 118.700 0.009 0.000 2.411 157 N HA 0.164 4.904 4.740 -0.000 0.000 0.261 157 N C 0.410 175.900 175.510 -0.033 0.000 1.248 157 N CA 0.593 53.641 53.050 -0.003 0.000 0.885 157 N CB 0.476 38.964 38.487 0.002 0.000 1.062 157 N HN 0.443 nan 8.380 nan 0.000 0.471 158 G N 0.542 109.322 108.800 -0.033 0.000 2.175 158 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 158 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 158 G C 0.031 174.870 174.900 -0.100 0.000 0.982 158 G CA -0.305 44.756 45.100 -0.065 0.000 0.641 158 G HN 0.463 nan 8.290 nan 0.000 0.527 159 V N 2.324 122.190 119.914 -0.080 0.000 2.498 159 V HA 0.596 4.716 4.120 -0.000 0.000 0.279 159 V C 0.215 176.312 176.094 0.005 0.000 1.048 159 V CA -0.551 61.706 62.300 -0.071 0.000 0.967 159 V CB 1.488 33.304 31.823 -0.012 0.000 0.988 159 V HN 0.233 nan 8.190 nan 0.000 0.473 160 L N 5.128 126.357 121.223 0.009 0.000 2.325 160 L HA 0.520 4.860 4.340 -0.000 0.000 0.281 160 L C -0.147 176.762 176.870 0.064 0.000 1.004 160 L CA -0.623 54.243 54.840 0.044 0.000 0.823 160 L CB 0.888 42.965 42.059 0.028 0.000 1.236 160 L HN 0.630 nan 8.230 nan 0.000 0.415 161 N N 1.182 119.936 118.700 0.090 0.000 2.372 161 N HA 0.565 5.305 4.740 -0.000 0.000 0.291 161 N C -0.739 174.801 175.510 0.051 0.000 1.024 161 N CA -0.273 52.790 53.050 0.022 0.000 0.873 161 N CB 2.008 40.519 38.487 0.040 0.000 1.206 161 N HN 0.494 nan 8.380 nan 0.000 0.486 162 S N 1.743 117.395 115.700 -0.080 0.000 2.561 162 S HA 0.545 5.014 4.470 -0.000 0.000 0.303 162 S C -1.748 172.874 174.600 0.036 0.000 1.110 162 S CA -0.717 57.537 58.200 0.089 0.000 1.034 162 S CB 0.336 63.610 63.200 0.123 0.000 1.010 162 S HN 0.442 nan 8.310 nan 0.000 0.482 163 W N 2.693 124.074 121.300 0.135 0.000 2.573 163 W HA 0.501 5.161 4.660 -0.000 0.000 0.326 163 W C 0.869 177.474 176.519 0.143 0.000 1.049 163 W CA -0.895 56.541 57.345 0.153 0.000 1.220 163 W CB 0.235 29.769 29.460 0.124 0.000 1.373 163 W HN 0.665 nan 8.180 nan 0.000 0.507 164 T N -1.415 113.352 114.554 0.355 0.000 2.698 164 T HA 0.265 4.615 4.350 -0.000 0.000 0.295 164 T C 0.034 174.919 174.700 0.308 0.000 1.007 164 T CA -0.550 61.701 62.100 0.251 0.000 0.980 164 T CB 0.888 69.853 68.868 0.161 0.000 1.036 164 T HN 0.404 nan 8.240 nan 0.000 0.526 165 D N 0.044 120.572 120.400 0.215 0.000 2.387 165 D HA 0.167 4.807 4.640 -0.000 0.000 0.255 165 D C 0.105 176.428 176.300 0.037 0.000 1.081 165 D CA -0.522 53.593 54.000 0.192 0.000 0.994 165 D CB 0.808 41.677 40.800 0.115 0.000 1.127 165 D HN 0.621 nan 8.370 nan 0.000 0.513 166 Q N 1.088 120.825 119.800 -0.104 0.000 2.269 166 Q HA -0.075 4.265 4.340 -0.000 0.000 0.300 166 Q C -0.091 175.760 176.000 -0.249 0.000 1.070 166 Q CA 0.248 55.775 55.803 -0.459 0.000 0.957 166 Q CB 0.514 29.039 28.738 -0.356 0.000 1.131 166 Q HN 0.308 nan 8.270 nan 0.000 0.377 167 D N 1.555 121.791 120.400 -0.273 0.000 2.525 167 D HA -0.077 4.563 4.640 -0.000 0.000 0.235 167 D C 0.547 176.774 176.300 -0.122 0.000 1.137 167 D CA 0.508 54.420 54.000 -0.146 0.000 0.868 167 D CB 0.985 41.702 40.800 -0.137 0.000 1.180 167 D HN 0.660 nan 8.370 nan 0.000 0.465 168 S N 4.329 119.991 115.700 -0.063 0.000 2.368 168 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 168 S C 1.481 176.052 174.600 -0.050 0.000 1.030 168 S CA 0.649 58.826 58.200 -0.038 0.000 0.999 168 S CB 0.136 63.337 63.200 0.002 0.000 0.844 168 S HN 0.472 nan 8.310 nan 0.000 0.459 169 K N 1.315 121.683 120.400 -0.053 0.000 2.356 169 K HA 0.105 4.424 4.320 -0.000 0.000 0.195 169 K C 0.614 177.169 176.600 -0.074 0.000 1.037 169 K CA 1.290 57.546 56.287 -0.052 0.000 1.014 169 K CB 0.061 32.539 32.500 -0.037 0.000 0.815 169 K HN 0.770 nan 8.250 nan 0.000 0.507 170 D N -2.951 117.388 120.400 -0.102 0.000 2.497 170 D HA 0.099 4.739 4.640 -0.000 0.000 0.256 170 D C 0.025 176.223 176.300 -0.171 0.000 1.273 170 D CA 0.010 53.941 54.000 -0.115 0.000 0.812 170 D CB 0.596 41.346 40.800 -0.082 0.000 1.190 170 D HN -0.185 nan 8.370 nan 0.000 0.524 171 S N -1.004 114.567 115.700 -0.216 0.000 2.929 171 S HA -0.221 4.249 4.470 -0.000 0.000 0.271 171 S C 0.756 175.163 174.600 -0.320 0.000 1.295 171 S CA 1.357 59.375 58.200 -0.304 0.000 1.277 171 S CB -2.264 60.727 63.200 -0.349 0.000 1.557 171 S HN 0.867 nan 8.310 nan 0.000 0.666 172 T N -0.918 113.490 114.554 -0.244 0.000 2.824 172 T HA 0.669 5.019 4.350 -0.000 0.000 0.277 172 T C -0.253 174.188 174.700 -0.433 0.000 0.975 172 T CA -0.372 61.614 62.100 -0.190 0.000 0.966 172 T CB 0.713 69.537 68.868 -0.074 0.000 1.054 172 T HN 0.175 nan 8.240 nan 0.000 0.533 173 Y N -0.699 119.410 120.300 -0.318 0.000 2.509 173 Y HA 0.627 5.177 4.550 -0.000 0.000 0.341 173 Y C 0.463 176.037 175.900 -0.543 0.000 1.038 173 Y CA -0.801 57.031 58.100 -0.446 0.000 1.089 173 Y CB 2.582 40.654 38.460 -0.647 0.000 1.241 173 Y HN 0.779 nan 8.280 nan 0.000 0.468 174 S N 3.341 119.063 115.700 0.036 0.000 2.599 174 S HA 0.742 5.212 4.470 -0.000 0.000 0.294 174 S C -1.233 173.554 174.600 0.312 0.000 1.094 174 S CA -0.879 57.443 58.200 0.204 0.000 0.931 174 S CB 1.919 65.198 63.200 0.132 0.000 1.093 174 S HN 0.653 nan 8.310 nan 0.000 0.488 175 M N 2.318 122.101 119.600 0.304 0.000 2.520 175 M HA 0.535 5.015 4.480 -0.000 0.000 0.283 175 M C -1.812 174.522 176.300 0.057 0.000 1.237 175 M CA -0.426 54.890 55.300 0.027 0.000 0.885 175 M CB 2.123 34.533 32.600 -0.316 0.000 1.727 175 M HN 0.760 nan 8.290 nan 0.000 0.468 176 S N 1.989 117.693 115.700 0.006 0.000 2.557 176 S HA 0.687 5.156 4.470 -0.000 0.000 0.291 176 S C -1.349 173.251 174.600 0.001 0.000 1.116 176 S CA -0.509 57.768 58.200 0.129 0.000 0.992 176 S CB 1.988 65.368 63.200 0.299 0.000 1.028 176 S HN 0.679 nan 8.310 nan 0.000 0.484 177 S N 2.294 118.024 115.700 0.050 0.000 2.552 177 S HA 0.703 5.173 4.470 -0.000 0.000 0.314 177 S C -0.972 173.799 174.600 0.285 0.000 1.099 177 S CA -0.376 57.927 58.200 0.171 0.000 1.070 177 S CB 1.080 64.431 63.200 0.252 0.000 0.998 177 S HN 0.830 nan 8.310 nan 0.000 0.474 178 T N 4.910 119.549 114.554 0.141 0.000 2.812 178 T HA 0.433 4.782 4.350 -0.000 0.000 0.282 178 T C -0.987 173.565 174.700 -0.248 0.000 0.990 178 T CA -0.417 61.674 62.100 -0.016 0.000 0.960 178 T CB 1.116 69.963 68.868 -0.035 0.000 0.948 178 T HN 0.485 nan 8.240 nan 0.000 0.438 179 L N 4.722 125.610 121.223 -0.559 0.000 2.264 179 L HA 0.490 4.830 4.340 -0.000 0.000 0.287 179 L C -0.041 176.599 176.870 -0.383 0.000 1.039 179 L CA -0.009 54.389 54.840 -0.736 0.000 0.829 179 L CB 0.410 41.580 42.059 -1.482 0.000 1.211 179 L HN 0.631 nan 8.230 nan 0.000 0.427 180 T N 5.003 119.410 114.554 -0.246 0.000 2.806 180 T HA 0.685 5.035 4.350 -0.000 0.000 0.290 180 T C -0.482 174.154 174.700 -0.107 0.000 0.966 180 T CA -0.478 61.532 62.100 -0.151 0.000 1.060 180 T CB 1.493 70.298 68.868 -0.104 0.000 0.927 180 T HN 0.397 nan 8.240 nan 0.000 0.485 181 L N 2.366 123.541 121.223 -0.079 0.000 2.479 181 L HA 0.592 4.932 4.340 -0.000 0.000 0.255 181 L C 0.385 177.260 176.870 0.009 0.000 1.026 181 L CA -0.482 54.354 54.840 -0.007 0.000 0.842 181 L CB 2.381 44.457 42.059 0.029 0.000 1.444 181 L HN 0.913 nan 8.230 nan 0.000 0.409 182 T N -1.680 112.901 114.554 0.045 0.000 2.813 182 T HA 0.206 4.556 4.350 -0.000 0.000 0.297 182 T C 1.039 175.787 174.700 0.081 0.000 1.036 182 T CA 0.021 62.146 62.100 0.042 0.000 1.044 182 T CB 0.701 69.592 68.868 0.038 0.000 0.993 182 T HN 0.700 nan 8.240 nan 0.000 0.535 183 K N 0.474 120.914 120.400 0.066 0.000 2.032 183 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 183 K C 1.515 178.211 176.600 0.160 0.000 1.048 183 K CA 1.929 58.279 56.287 0.105 0.000 0.927 183 K CB -0.305 32.233 32.500 0.064 0.000 0.712 183 K HN 0.620 nan 8.250 nan 0.000 0.441 184 D N 0.283 120.740 120.400 0.095 0.000 2.144 184 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 184 D C 1.873 178.210 176.300 0.062 0.000 0.978 184 D CA 1.056 55.094 54.000 0.064 0.000 0.833 184 D CB -0.043 40.777 40.800 0.033 0.000 0.961 184 D HN 0.362 nan 8.370 nan 0.000 0.470 185 E N 0.198 120.457 120.200 0.099 0.000 2.077 185 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 185 E C 2.026 178.751 176.600 0.208 0.000 0.989 185 E CA 0.774 57.246 56.400 0.120 0.000 0.800 185 E CB -0.449 29.338 29.700 0.146 0.000 0.746 185 E HN 0.315 nan 8.360 nan 0.000 0.452 186 Y N 1.824 122.211 120.300 0.144 0.000 2.128 186 Y HA -0.166 4.384 4.550 -0.000 0.000 0.284 186 Y C 1.629 177.666 175.900 0.228 0.000 1.154 186 Y CA 2.287 60.517 58.100 0.217 0.000 1.149 186 Y CB -0.107 38.395 38.460 0.069 0.000 0.976 186 Y HN 0.123 nan 8.280 nan 0.000 0.505 187 E N -0.105 120.070 120.200 -0.042 0.000 2.478 187 E HA -0.124 4.226 4.350 -0.000 0.000 0.198 187 E C 2.071 178.578 176.600 -0.155 0.000 1.046 187 E CA 0.371 56.697 56.400 -0.124 0.000 0.870 187 E CB -0.214 29.476 29.700 -0.017 0.000 0.818 187 E HN 0.525 nan 8.360 nan 0.000 0.527 188 R N 0.338 120.694 120.500 -0.240 0.000 2.148 188 R HA -0.023 4.317 4.340 -0.000 0.000 0.223 188 R C 0.703 176.691 176.300 -0.520 0.000 1.088 188 R CA 0.774 56.618 56.100 -0.427 0.000 0.985 188 R CB 0.256 30.253 30.300 -0.504 0.000 0.880 188 R HN 0.254 nan 8.270 nan 0.000 0.451 189 H N -2.183 116.830 119.070 -0.095 0.000 2.797 189 H HA 0.234 4.790 4.556 -0.000 0.000 0.362 189 H C -0.078 175.148 175.328 -0.169 0.000 1.183 189 H CA -0.747 55.204 56.048 -0.162 0.000 1.197 189 H CB 1.592 31.183 29.762 -0.285 0.000 1.835 189 H HN -0.081 nan 8.280 nan 0.000 0.567 190 N N -0.191 118.469 118.700 -0.067 0.000 2.571 190 N HA -0.031 4.709 4.740 -0.000 0.000 0.195 190 N C -0.238 175.156 175.510 -0.194 0.000 1.040 190 N CA 0.256 53.260 53.050 -0.076 0.000 0.890 190 N CB 0.461 38.916 38.487 -0.053 0.000 1.233 190 N HN 0.425 nan 8.380 nan 0.000 0.435 191 S N 0.099 115.587 115.700 -0.354 0.000 2.480 191 S HA 0.469 4.939 4.470 -0.000 0.000 0.286 191 S C -1.237 172.956 174.600 -0.679 0.000 1.180 191 S CA -0.674 57.279 58.200 -0.413 0.000 1.075 191 S CB 0.452 63.503 63.200 -0.248 0.000 0.996 191 S HN 0.122 nan 8.310 nan 0.000 0.487 192 Y N 0.756 120.773 120.300 -0.472 0.000 2.331 192 Y HA 0.505 5.055 4.550 -0.000 0.000 0.334 192 Y C 0.441 176.251 175.900 -0.150 0.000 0.960 192 Y CA -0.682 57.265 58.100 -0.255 0.000 1.130 192 Y CB 2.057 40.353 38.460 -0.273 0.000 1.164 192 Y HN 0.614 nan 8.280 nan 0.000 0.458 193 T N 2.490 117.075 114.554 0.053 0.000 2.856 193 T HA 0.393 4.743 4.350 -0.000 0.000 0.283 193 T C -1.208 173.371 174.700 -0.201 0.000 1.008 193 T CA -0.565 61.500 62.100 -0.057 0.000 0.997 193 T CB 1.344 70.161 68.868 -0.085 0.000 0.992 193 T HN 0.729 nan 8.240 nan 0.000 0.454 194 c N 3.826 122.202 118.600 -0.373 0.000 2.316 194 c HA 0.635 5.205 4.570 -0.000 0.000 0.324 194 c C -0.255 173.598 174.090 -0.395 0.000 1.226 194 c CA -0.537 55.377 56.329 -0.692 0.000 1.450 194 c CB -0.655 41.383 42.510 -0.787 0.000 2.123 194 c HN 1.031 nan 8.230 nan 0.000 0.454 195 E N 4.462 124.458 120.200 -0.340 0.000 2.176 195 E HA 0.693 5.043 4.350 -0.000 0.000 0.267 195 E C -0.881 175.600 176.600 -0.198 0.000 0.893 195 E CA -0.348 55.925 56.400 -0.212 0.000 0.761 195 E CB 1.678 31.291 29.700 -0.145 0.000 1.133 195 E HN 0.853 nan 8.360 nan 0.000 0.409 196 A N 3.443 126.162 122.820 -0.170 0.000 2.303 196 A HA 0.515 4.835 4.320 -0.000 0.000 0.320 196 A C -0.391 177.138 177.584 -0.091 0.000 1.192 196 A CA -0.693 51.251 52.037 -0.155 0.000 0.821 196 A CB 1.141 20.024 19.000 -0.196 0.000 1.188 196 A HN 0.631 nan 8.150 nan 0.000 0.492 197 T N 1.129 115.646 114.554 -0.062 0.000 2.758 197 T HA 0.569 4.919 4.350 -0.000 0.000 0.285 197 T C -0.451 174.259 174.700 0.017 0.000 0.981 197 T CA -0.376 61.710 62.100 -0.024 0.000 0.965 197 T CB 0.700 69.553 68.868 -0.025 0.000 0.927 197 T HN 0.723 nan 8.240 nan 0.000 0.448 198 H N 2.139 121.169 119.070 -0.067 0.000 2.768 198 H HA 0.338 4.894 4.556 -0.000 0.000 0.371 198 H C 0.903 176.227 175.328 -0.007 0.000 1.151 198 H CA -0.792 55.227 56.048 -0.049 0.000 1.165 198 H CB 2.310 32.022 29.762 -0.082 0.000 1.722 198 H HN 0.750 nan 8.280 nan 0.000 0.543 199 K N 1.496 121.523 120.400 -0.622 0.000 2.089 199 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 199 K C 1.266 177.813 176.600 -0.087 0.000 1.048 199 K CA 2.541 58.630 56.287 -0.331 0.000 0.926 199 K CB -0.386 31.885 32.500 -0.383 0.000 0.714 199 K HN 0.666 nan 8.250 nan 0.000 0.448 200 T N -1.730 112.887 114.554 0.105 0.000 3.026 200 T HA -0.060 4.290 4.350 -0.000 0.000 0.271 200 T C 0.873 175.637 174.700 0.106 0.000 1.149 200 T CA 0.803 63.015 62.100 0.187 0.000 1.088 200 T CB -0.131 68.919 68.868 0.303 0.000 0.857 200 T HN 0.152 nan 8.240 nan 0.000 0.551 201 S N -1.036 114.707 115.700 0.070 0.000 2.579 201 S HA 0.484 4.954 4.470 -0.000 0.000 0.272 201 S C 0.936 175.544 174.600 0.013 0.000 1.141 201 S CA -0.412 57.812 58.200 0.039 0.000 0.843 201 S CB 1.821 65.049 63.200 0.046 0.000 1.122 201 S HN 0.311 nan 8.310 nan 0.000 0.468 202 T N 1.054 115.613 114.554 0.008 0.000 2.896 202 T HA 0.092 4.442 4.350 -0.000 0.000 0.263 202 T C 0.914 175.611 174.700 -0.005 0.000 1.050 202 T CA 0.815 62.915 62.100 -0.001 0.000 1.140 202 T CB -0.278 68.590 68.868 0.000 0.000 0.877 202 T HN 0.701 nan 8.240 nan 0.000 0.457 203 S N 1.866 117.564 115.700 -0.004 0.000 2.532 203 S HA 0.555 5.025 4.470 -0.000 0.000 0.301 203 S C -3.106 171.485 174.600 -0.015 0.000 1.083 203 S CA -1.819 56.374 58.200 -0.012 0.000 1.025 203 S CB 1.659 64.852 63.200 -0.012 0.000 1.056 203 S HN 0.053 nan 8.310 nan 0.000 0.494 204 P HA 0.113 nan 4.420 nan 0.000 0.264 204 P C -0.935 176.337 177.300 -0.046 0.000 1.183 204 P CA -0.126 62.951 63.100 -0.039 0.000 0.763 204 P CB 0.056 31.726 31.700 -0.049 0.000 0.807 205 I N 3.526 124.061 120.570 -0.059 0.000 2.365 205 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 205 I C 0.593 176.654 176.117 -0.094 0.000 1.004 205 I CA -0.305 60.956 61.300 -0.065 0.000 1.311 205 I CB 1.165 39.123 38.000 -0.070 0.000 1.401 205 I HN 0.087 nan 8.210 nan 0.000 0.491 206 V N 6.649 126.513 119.914 -0.083 0.000 2.760 206 V HA 0.578 4.698 4.120 -0.000 0.000 0.309 206 V C -0.675 175.367 176.094 -0.087 0.000 1.077 206 V CA -0.775 61.466 62.300 -0.099 0.000 0.910 206 V CB 2.289 34.061 31.823 -0.085 0.000 1.008 206 V HN 0.571 nan 8.190 nan 0.000 0.424 207 K N 2.947 123.281 120.400 -0.109 0.000 2.397 207 K HA 0.778 5.098 4.320 -0.000 0.000 0.253 207 K C -1.032 175.537 176.600 -0.051 0.000 0.932 207 K CA -0.508 55.732 56.287 -0.079 0.000 0.795 207 K CB 2.152 34.593 32.500 -0.099 0.000 1.159 207 K HN 0.585 nan 8.250 nan 0.000 0.424 208 S N 1.487 117.184 115.700 -0.004 0.000 2.569 208 S HA 0.792 5.262 4.470 -0.000 0.000 0.280 208 S C -1.298 173.369 174.600 0.112 0.000 1.111 208 S CA -0.852 57.358 58.200 0.016 0.000 0.887 208 S CB 1.060 64.237 63.200 -0.038 0.000 1.095 208 S HN 0.512 nan 8.310 nan 0.000 0.476 209 F N 0.277 120.269 119.950 0.069 0.000 2.601 209 F HA 0.741 5.267 4.527 -0.000 0.000 0.309 209 F C -0.826 175.056 175.800 0.136 0.000 1.089 209 F CA -0.782 57.266 58.000 0.079 0.000 0.940 209 F CB 1.067 40.111 39.000 0.074 0.000 1.273 209 F HN 0.362 nan 8.300 nan 0.000 0.450 210 N N 0.918 119.677 118.700 0.099 0.000 2.619 210 N HA 0.463 5.203 4.740 -0.000 0.000 0.294 210 N C -1.139 174.518 175.510 0.244 0.000 1.279 210 N CA -0.947 52.124 53.050 0.036 0.000 0.867 210 N CB 1.810 40.319 38.487 0.037 0.000 1.329 210 N HN 0.648 nan 8.380 nan 0.000 0.557 211 R N 1.361 121.962 120.500 0.169 0.000 2.870 211 R HA 0.210 4.550 4.340 -0.000 0.000 0.254 211 R C 0.061 176.436 176.300 0.125 0.000 1.392 211 R CA -0.081 56.135 56.100 0.194 0.000 1.322 211 R CB -0.049 30.344 30.300 0.154 0.000 1.205 211 R HN 0.455 nan 8.270 nan 0.000 0.597 212 N N 0.559 119.343 118.700 0.140 0.000 2.372 212 N HA -0.042 4.698 4.740 -0.000 0.000 0.242 212 N C 0.788 176.346 175.510 0.079 0.000 1.124 212 N CA 0.412 53.520 53.050 0.097 0.000 0.824 212 N CB 0.647 39.198 38.487 0.106 0.000 1.468 212 N HN 0.241 nan 8.380 nan 0.000 0.470 213 E N 0.043 120.295 120.200 0.087 0.000 2.481 213 E HA 0.195 4.545 4.350 -0.000 0.000 0.198 213 E C 0.394 177.023 176.600 0.048 0.000 1.027 213 E CA -0.221 56.216 56.400 0.061 0.000 0.900 213 E CB -0.029 29.706 29.700 0.059 0.000 0.993 213 E HN 0.387 nan 8.360 nan 0.000 0.482 214 C N 0.000 119.331 119.300 0.051 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.042 59.018 0.039 0.000 1.963 214 C CB 0.000 27.764 27.740 0.041 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568