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 3ks6_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTRIASHRG GTLEFGDSTP HGFTATAAXA LEEVEFDLHP TADGAIVVHH DATA SEQUENCE DPTLDATTDX TGAIVDXTLA KVKTATIRYG AGSHPXTLEE LCALYVDSHV DATA SEQUENCE NFRCEIKPGV DGLPYEGFVA LVIAGLERHS XLERTTFSSF LLASXDELWK DATA SEQUENCE ATTRPRLWLV SPSVLQQLGP GAVIETAIAH SIHEIGVHID TADAGLXAQV DATA SEQUENCE QAAGLDFGCW AAHTPSQITK ALDLGVKVFT TDRPTLAIAL RTEHRXEASV 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.935 174.900 0.058 0.000 0.946 0 G CA 0.000 45.132 45.100 0.052 0.000 0.502 3 R N 1.969 122.444 120.500 -0.042 0.000 2.500 3 R HA 0.707 5.047 4.340 -0.000 0.000 0.275 3 R C -0.194 175.907 176.300 -0.331 0.000 1.051 3 R CA -0.609 55.423 56.100 -0.114 0.000 1.088 3 R CB 1.024 31.283 30.300 -0.068 0.000 1.063 3 R HN 0.500 nan 8.270 nan 0.000 0.511 4 I N 1.473 121.839 120.570 -0.340 0.000 2.378 4 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 4 I C -0.373 175.576 176.117 -0.279 0.000 0.992 4 I CA -0.607 60.369 61.300 -0.541 0.000 1.154 4 I CB 1.982 39.763 38.000 -0.366 0.000 1.315 4 I HN 0.613 nan 8.210 nan 0.000 0.448 5 A N 4.316 126.976 122.820 -0.267 0.000 2.318 5 A HA 0.558 4.878 4.320 -0.000 0.000 0.317 5 A C -0.280 177.317 177.584 0.021 0.000 1.159 5 A CA -0.492 51.501 52.037 -0.072 0.000 0.799 5 A CB 1.492 20.470 19.000 -0.036 0.000 1.194 5 A HN 0.600 nan 8.150 nan 0.000 0.479 6 S N 1.933 117.686 115.700 0.089 0.000 2.422 6 S HA 0.125 4.595 4.470 -0.000 0.000 0.283 6 S C 0.120 174.833 174.600 0.190 0.000 1.163 6 S CA -0.342 57.945 58.200 0.144 0.000 1.054 6 S CB -0.349 62.944 63.200 0.156 0.000 0.967 6 S HN 0.713 nan 8.310 nan 0.000 0.499 7 H N 5.283 124.411 119.070 0.097 0.000 3.017 7 H HA 0.148 4.704 4.556 -0.000 0.000 0.276 7 H C 0.515 175.871 175.328 0.047 0.000 1.062 7 H CA 0.238 56.342 56.048 0.093 0.000 1.486 7 H CB -0.013 29.835 29.762 0.143 0.000 1.507 7 H HN 0.884 nan 8.280 nan 0.000 0.508 8 R N 3.166 123.563 120.500 -0.171 0.000 3.758 8 R HA -0.215 4.125 4.340 -0.000 0.000 0.299 8 R C 1.019 177.082 176.300 -0.394 0.000 1.182 8 R CA 0.652 56.643 56.100 -0.182 0.000 0.809 8 R CB -2.026 28.064 30.300 -0.349 0.000 1.249 8 R HN 1.047 nan 8.270 nan 0.000 0.497 9 G N -1.420 107.241 108.800 -0.231 0.000 2.179 9 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.260 9 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.260 9 G C 0.604 175.467 174.900 -0.063 0.000 0.977 9 G CA 0.393 45.276 45.100 -0.360 0.000 0.641 9 G HN 1.528 nan 8.290 nan 0.000 0.533 10 G N -1.504 107.298 108.800 0.003 0.000 3.030 10 G HA2 0.178 4.138 3.960 -0.000 0.000 0.233 10 G HA3 0.178 4.138 3.960 -0.000 0.000 0.233 10 G C 0.773 175.657 174.900 -0.027 0.000 1.091 10 G CA 0.829 45.977 45.100 0.079 0.000 1.113 10 G HN 1.288 nan 8.290 nan 0.000 0.556 11 T N 0.796 115.304 114.554 -0.077 0.000 2.653 11 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 11 T C 2.428 177.035 174.700 -0.155 0.000 1.035 11 T CA 1.641 63.672 62.100 -0.116 0.000 1.154 11 T CB -0.066 68.729 68.868 -0.121 0.000 0.862 11 T HN 0.435 nan 8.240 nan 0.000 0.441 12 L N 0.219 121.327 121.223 -0.192 0.000 2.554 12 L HA 0.108 4.448 4.340 -0.000 0.000 0.226 12 L C 2.353 179.042 176.870 -0.301 0.000 1.137 12 L CA 0.758 55.463 54.840 -0.226 0.000 0.863 12 L CB -0.260 41.679 42.059 -0.199 0.000 0.985 12 L HN 0.358 nan 8.230 nan 0.000 0.451 13 E N -0.712 119.223 120.200 -0.442 0.000 2.244 13 E HA 0.045 4.395 4.350 -0.000 0.000 0.196 13 E C 0.732 176.774 176.600 -0.929 0.000 0.939 13 E CA 0.701 56.604 56.400 -0.828 0.000 0.884 13 E CB 0.369 29.264 29.700 -1.342 0.000 0.850 13 E HN 0.345 nan 8.360 nan 0.000 0.481 14 F N -0.222 119.622 119.950 -0.177 0.000 2.781 14 F HA 0.386 4.913 4.527 -0.000 0.000 0.322 14 F C 0.667 176.406 175.800 -0.102 0.000 1.108 14 F CA 0.115 57.990 58.000 -0.208 0.000 1.179 14 F CB 1.435 40.204 39.000 -0.386 0.000 1.072 14 F HN 0.003 nan 8.300 nan 0.000 0.545 15 G N 0.854 109.677 108.800 0.038 0.000 2.707 15 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 15 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 15 G C -1.345 173.553 174.900 -0.003 0.000 1.315 15 G CA -0.937 44.210 45.100 0.079 0.000 0.832 15 G HN 0.099 nan 8.290 nan 0.000 0.573 16 D N 0.553 120.955 120.400 0.003 0.000 2.336 16 D HA 0.447 5.087 4.640 -0.000 0.000 0.249 16 D C 1.040 177.279 176.300 -0.101 0.000 1.213 16 D CA 1.018 54.971 54.000 -0.077 0.000 0.870 16 D CB 0.051 40.817 40.800 -0.057 0.000 1.076 16 D HN 1.262 nan 8.370 nan 0.000 0.483 17 S N 1.712 117.284 115.700 -0.212 0.000 3.682 17 S HA -0.153 4.317 4.470 -0.000 0.000 0.354 17 S C 0.413 175.007 174.600 -0.011 0.000 1.034 17 S CA 0.931 59.039 58.200 -0.152 0.000 1.084 17 S CB -2.010 61.278 63.200 0.147 0.000 0.903 17 S HN 0.766 nan 8.310 nan 0.000 0.470 18 T N -1.924 112.521 114.554 -0.182 0.000 2.928 18 T HA 0.596 4.946 4.350 -0.000 0.000 0.284 18 T C -1.556 173.199 174.700 0.092 0.000 1.008 18 T CA -2.243 59.868 62.100 0.018 0.000 1.057 18 T CB 1.585 70.475 68.868 0.037 0.000 1.018 18 T HN -0.109 nan 8.240 nan 0.000 0.493 19 P HA -0.186 nan 4.420 nan 0.000 0.216 19 P C 1.320 178.697 177.300 0.127 0.000 1.153 19 P CA 1.343 64.552 63.100 0.183 0.000 0.858 19 P CB -0.157 31.612 31.700 0.115 0.000 0.789 20 H N -0.833 118.209 119.070 -0.047 0.000 2.319 20 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 20 H C 2.074 177.168 175.328 -0.391 0.000 1.092 20 H CA 1.347 57.301 56.048 -0.157 0.000 1.302 20 H CB -0.555 29.162 29.762 -0.076 0.000 1.373 20 H HN 0.067 nan 8.280 nan 0.000 0.497 21 G N -0.128 108.442 108.800 -0.383 0.000 2.404 21 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.215 21 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.215 21 G C 1.268 175.949 174.900 -0.364 0.000 1.174 21 G CA 0.604 45.349 45.100 -0.592 0.000 0.780 21 G HN 0.329 nan 8.290 nan 0.000 0.537 22 F N 1.504 121.418 119.950 -0.060 0.000 2.234 22 F HA 0.017 4.544 4.527 -0.000 0.000 0.299 22 F C 3.003 178.802 175.800 -0.001 0.000 1.087 22 F CA 1.430 59.466 58.000 0.060 0.000 1.340 22 F CB -0.768 38.291 39.000 0.099 0.000 1.031 22 F HN 0.037 nan 8.300 nan 0.000 0.500 23 T N -0.348 114.244 114.554 0.064 0.000 2.770 23 T HA -0.084 4.266 4.350 -0.000 0.000 0.263 23 T C 2.350 176.974 174.700 -0.126 0.000 1.039 23 T CA 1.248 63.318 62.100 -0.051 0.000 1.142 23 T CB -0.605 68.252 68.868 -0.018 0.000 0.868 23 T HN 0.252 nan 8.240 nan 0.000 0.435 24 A N 1.309 123.985 122.820 -0.240 0.000 1.898 24 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 24 A C 2.543 180.041 177.584 -0.142 0.000 1.181 24 A CA 1.981 53.843 52.037 -0.292 0.000 0.620 24 A CB -1.274 17.239 19.000 -0.811 0.000 0.819 24 A HN 0.444 nan 8.150 nan 0.000 0.442 25 T N 0.364 114.863 114.554 -0.091 0.000 2.759 25 T HA -0.057 4.293 4.350 -0.000 0.000 0.269 25 T C 2.149 176.901 174.700 0.087 0.000 1.042 25 T CA 1.517 63.667 62.100 0.084 0.000 1.140 25 T CB -0.432 68.565 68.868 0.215 0.000 0.864 25 T HN 0.605 nan 8.240 nan 0.000 0.455 26 A N 1.198 123.985 122.820 -0.055 0.000 2.024 26 A HA 0.329 4.649 4.320 -0.000 0.000 0.220 26 A C 1.473 178.986 177.584 -0.119 0.000 1.164 26 A CA 1.306 53.154 52.037 -0.315 0.000 0.643 26 A CB -0.639 17.865 19.000 -0.827 0.000 0.806 26 A HN 0.576 nan 8.150 nan 0.000 0.451 30 L N -3.363 117.974 121.223 0.192 0.000 2.301 30 L HA 1.007 5.347 4.340 -0.000 0.000 0.249 30 L C 0.487 177.383 176.870 0.045 0.000 1.069 30 L CA -0.635 54.260 54.840 0.093 0.000 0.865 30 L CB 0.316 42.401 42.059 0.043 0.000 1.467 30 L HN -0.017 nan 8.230 nan 0.000 0.419 31 E N -0.853 119.342 120.200 -0.008 0.000 2.330 31 E HA 0.297 4.647 4.350 -0.000 0.000 0.200 31 E C -0.557 176.012 176.600 -0.052 0.000 0.922 31 E CA 0.537 56.915 56.400 -0.036 0.000 0.935 31 E CB 0.533 30.228 29.700 -0.009 0.000 0.917 31 E HN 0.719 nan 8.360 nan 0.000 0.491 32 E N -0.513 119.675 120.200 -0.020 0.000 2.408 32 E HA 0.474 4.824 4.350 -0.000 0.000 0.275 32 E C -1.618 175.029 176.600 0.078 0.000 0.935 32 E CA -0.804 55.610 56.400 0.023 0.000 0.775 32 E CB 3.245 32.946 29.700 0.002 0.000 1.277 32 E HN -0.135 nan 8.360 nan 0.000 0.455 33 V N 1.598 121.587 119.914 0.125 0.000 2.459 33 V HA 0.300 4.420 4.120 -0.000 0.000 0.295 33 V C -0.759 175.448 176.094 0.188 0.000 1.029 33 V CA -0.337 62.073 62.300 0.183 0.000 0.874 33 V CB 1.572 33.504 31.823 0.181 0.000 0.985 33 V HN 0.619 nan 8.190 nan 0.000 0.438 34 E N 5.987 126.302 120.200 0.191 0.000 2.204 34 E HA 0.533 4.883 4.350 -0.000 0.000 0.276 34 E C -1.512 175.223 176.600 0.224 0.000 0.974 34 E CA -0.293 56.160 56.400 0.088 0.000 0.815 34 E CB 1.772 31.530 29.700 0.097 0.000 1.119 34 E HN 0.620 nan 8.360 nan 0.000 0.393 35 F N 0.538 120.461 119.950 -0.044 0.000 2.741 35 F HA 0.497 5.024 4.527 -0.000 0.000 0.311 35 F C -1.207 174.583 175.800 -0.017 0.000 1.149 35 F CA -1.122 56.873 58.000 -0.008 0.000 0.930 35 F CB 1.043 39.977 39.000 -0.110 0.000 1.312 35 F HN 0.091 nan 8.300 nan 0.000 0.450 36 D N 1.898 122.410 120.400 0.186 0.000 2.350 36 D HA 0.718 5.358 4.640 -0.000 0.000 0.238 36 D C -1.027 175.407 176.300 0.223 0.000 0.989 36 D CA -0.321 53.754 54.000 0.124 0.000 0.921 36 D CB 2.967 43.888 40.800 0.202 0.000 1.297 36 D HN 0.518 nan 8.370 nan 0.000 0.490 37 L N 0.745 122.037 121.223 0.114 0.000 2.388 37 L HA 0.444 4.784 4.340 -0.000 0.000 0.264 37 L C -0.630 176.209 176.870 -0.050 0.000 0.998 37 L CA -0.792 54.175 54.840 0.212 0.000 0.817 37 L CB 2.579 44.837 42.059 0.331 0.000 1.338 37 L HN 0.279 nan 8.230 nan 0.000 0.414 38 H N 1.149 120.326 119.070 0.179 0.000 2.851 38 H HA 0.402 4.958 4.556 -0.000 0.000 0.372 38 H C -2.641 172.414 175.328 -0.456 0.000 1.158 38 H CA -1.587 54.275 56.048 -0.310 0.000 1.159 38 H CB 2.868 32.538 29.762 -0.153 0.000 1.757 38 H HN 0.267 nan 8.280 nan 0.000 0.546 39 P HA 0.059 nan 4.420 nan 0.000 0.281 39 P C 0.146 177.268 177.300 -0.296 0.000 1.249 39 P CA -0.306 62.500 63.100 -0.490 0.000 0.810 39 P CB 1.266 32.535 31.700 -0.719 0.000 1.008 40 T N -1.833 112.645 114.554 -0.125 0.000 2.862 40 T HA 0.485 4.835 4.350 -0.000 0.000 0.276 40 T C 1.475 176.129 174.700 -0.077 0.000 0.974 40 T CA -0.183 61.862 62.100 -0.091 0.000 0.966 40 T CB 0.484 69.325 68.868 -0.045 0.000 1.072 40 T HN 0.329 nan 8.240 nan 0.000 0.538 41 A N 0.744 123.531 122.820 -0.055 0.000 2.015 41 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 41 A C 1.685 179.256 177.584 -0.021 0.000 1.163 41 A CA 1.452 53.467 52.037 -0.036 0.000 0.646 41 A CB -0.820 18.163 19.000 -0.027 0.000 0.806 41 A HN 0.943 nan 8.150 nan 0.000 0.448 42 D N -2.142 118.247 120.400 -0.017 0.000 2.395 42 D HA 0.315 4.955 4.640 -0.000 0.000 0.226 42 D C 0.932 177.235 176.300 0.004 0.000 1.146 42 D CA 0.495 54.492 54.000 -0.006 0.000 0.830 42 D CB -0.633 40.163 40.800 -0.007 0.000 0.958 42 D HN 0.723 nan 8.370 nan 0.000 0.501 43 G N -0.573 108.230 108.800 0.006 0.000 2.132 43 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.228 43 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.228 43 G C 0.349 175.276 174.900 0.045 0.000 1.000 43 G CA -0.002 45.115 45.100 0.027 0.000 0.693 43 G HN 0.805 nan 8.290 nan 0.000 0.515 44 A N -0.720 122.123 122.820 0.038 0.000 2.261 44 A HA 0.916 5.236 4.320 -0.000 0.000 0.323 44 A C 0.055 177.693 177.584 0.090 0.000 1.107 44 A CA -0.660 51.410 52.037 0.055 0.000 0.883 44 A CB 0.978 19.998 19.000 0.033 0.000 1.251 44 A HN 0.782 nan 8.150 nan 0.000 0.502 45 I N 0.891 121.528 120.570 0.111 0.000 2.410 45 I HA 0.359 4.529 4.170 -0.000 0.000 0.286 45 I C -0.927 175.263 176.117 0.120 0.000 1.009 45 I CA -0.622 60.781 61.300 0.173 0.000 1.111 45 I CB 1.766 39.872 38.000 0.177 0.000 1.262 45 I HN 0.250 nan 8.210 nan 0.000 0.443 46 V N 6.875 126.872 119.914 0.139 0.000 2.547 46 V HA 0.353 4.473 4.120 -0.000 0.000 0.299 46 V C 0.059 176.271 176.094 0.197 0.000 1.040 46 V CA -0.752 61.627 62.300 0.131 0.000 0.913 46 V CB 2.276 34.163 31.823 0.106 0.000 0.992 46 V HN 0.371 nan 8.190 nan 0.000 0.449 47 V N 4.592 124.608 119.914 0.170 0.000 2.334 47 V HA 0.483 4.603 4.120 -0.000 0.000 0.267 47 V C -0.435 175.875 176.094 0.359 0.000 1.040 47 V CA -0.140 62.286 62.300 0.209 0.000 0.866 47 V CB 0.261 32.084 31.823 0.001 0.000 1.019 47 V HN 0.988 nan 8.190 nan 0.000 0.468 48 H N 1.528 120.776 119.070 0.297 0.000 3.094 48 H HA 0.313 4.869 4.556 0.000 0.000 0.346 48 H C 0.414 175.962 175.328 0.366 0.000 1.238 48 H CA -0.505 55.713 56.048 0.284 0.000 1.209 48 H CB 1.535 31.411 29.762 0.190 0.000 1.911 48 H HN 0.590 nan 8.280 nan 0.000 0.540 49 H N 2.173 121.252 119.070 0.015 0.000 2.266 49 H HA -0.009 4.547 4.556 0.000 0.000 0.308 49 H C -0.353 175.155 175.328 0.300 0.000 1.057 49 H CA 1.037 57.170 56.048 0.141 0.000 1.330 49 H CB 0.424 30.184 29.762 -0.003 0.000 1.400 49 H HN 0.589 nan 8.280 nan 0.000 0.503 50 D N 1.058 121.419 120.400 -0.064 0.000 2.357 50 D HA 0.028 4.668 4.640 -0.000 0.000 0.242 50 D C -1.445 174.699 176.300 -0.259 0.000 1.153 50 D CA -1.603 52.312 54.000 -0.143 0.000 0.918 50 D CB 0.888 41.689 40.800 0.001 0.000 1.181 50 D HN 0.307 nan 8.370 nan 0.000 0.435 51 P HA -0.032 nan 4.420 nan 0.000 0.242 51 P C 0.150 177.273 177.300 -0.294 0.000 1.197 51 P CA 0.634 63.423 63.100 -0.519 0.000 0.765 51 P CB 0.154 31.792 31.700 -0.102 0.000 0.936 52 T N -3.694 110.757 114.554 -0.172 0.000 2.924 52 T HA 0.454 4.804 4.350 -0.000 0.000 0.291 52 T C 0.834 175.482 174.700 -0.087 0.000 1.045 52 T CA -0.832 61.198 62.100 -0.117 0.000 1.015 52 T CB 1.349 70.183 68.868 -0.057 0.000 1.103 52 T HN -0.195 nan 8.240 nan 0.000 0.496 53 L N 0.626 121.778 121.223 -0.118 0.000 2.558 53 L HA 0.117 4.457 4.340 -0.000 0.000 0.225 53 L C 1.425 178.323 176.870 0.046 0.000 1.128 53 L CA 0.334 55.118 54.840 -0.093 0.000 0.868 53 L CB -0.506 41.463 42.059 -0.149 0.000 1.006 53 L HN 0.685 nan 8.230 nan 0.000 0.454 54 D N 1.201 121.621 120.400 0.033 0.000 2.104 54 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 54 D C 2.276 178.609 176.300 0.056 0.000 0.994 54 D CA 1.598 55.618 54.000 0.034 0.000 0.830 54 D CB 0.004 40.816 40.800 0.020 0.000 0.959 54 D HN 0.293 nan 8.370 nan 0.000 0.452 55 A N -0.025 122.846 122.820 0.085 0.000 1.929 55 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 55 A C 2.103 179.735 177.584 0.080 0.000 1.176 55 A CA 2.059 54.147 52.037 0.084 0.000 0.628 55 A CB -0.534 18.528 19.000 0.102 0.000 0.816 55 A HN 0.372 nan 8.150 nan 0.000 0.444 56 T N -3.526 111.095 114.554 0.112 0.000 3.085 56 T HA 0.334 4.684 4.350 -0.000 0.000 0.264 56 T C 0.479 175.224 174.700 0.075 0.000 1.019 56 T CA 0.694 62.841 62.100 0.079 0.000 0.910 56 T CB -0.393 68.502 68.868 0.045 0.000 1.059 56 T HN 0.623 nan 8.240 nan 0.000 0.542 57 T N -0.598 114.003 114.554 0.079 0.000 2.716 57 T HA 0.599 4.949 4.350 -0.000 0.000 0.286 57 T C -1.215 173.490 174.700 0.009 0.000 1.052 57 T CA -0.625 61.504 62.100 0.049 0.000 1.024 57 T CB 1.842 70.760 68.868 0.083 0.000 1.349 57 T HN 0.198 nan 8.240 nan 0.000 0.525 61 G N 0.801 109.578 108.800 -0.039 0.000 2.428 61 G HA2 0.519 4.479 3.960 -0.000 0.000 0.681 61 G HA3 0.519 4.479 3.960 -0.000 0.000 0.681 61 G C -0.353 174.508 174.900 -0.066 0.000 1.340 61 G CA -0.135 44.938 45.100 -0.045 0.000 0.915 61 G HN 1.561 nan 8.290 nan 0.000 0.645 62 A N 0.372 123.159 122.820 -0.056 0.000 2.409 62 A HA 0.652 4.972 4.320 -0.000 0.000 0.267 62 A C 1.671 179.207 177.584 -0.081 0.000 1.127 62 A CA 0.191 52.190 52.037 -0.064 0.000 0.795 62 A CB 0.025 19.009 19.000 -0.027 0.000 1.061 62 A HN 1.118 nan 8.150 nan 0.000 0.502 63 I N 3.019 123.513 120.570 -0.127 0.000 2.208 63 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 63 I C 2.246 178.301 176.117 -0.104 0.000 1.097 63 I CA 1.426 62.643 61.300 -0.139 0.000 1.363 63 I CB -0.177 37.710 38.000 -0.188 0.000 1.051 63 I HN 0.555 nan 8.210 nan 0.000 0.413 64 V N 0.412 120.275 119.914 -0.085 0.000 2.867 64 V HA -0.167 3.953 4.120 -0.000 0.000 0.260 64 V C 0.846 176.912 176.094 -0.046 0.000 1.099 64 V CA 1.470 63.715 62.300 -0.090 0.000 1.122 64 V CB -0.597 31.212 31.823 -0.024 0.000 0.708 64 V HN 0.313 nan 8.190 nan 0.000 0.490 68 L N 1.921 123.128 121.223 -0.026 0.000 2.042 68 L HA 0.185 4.525 4.340 -0.000 0.000 0.210 68 L C 2.842 179.692 176.870 -0.034 0.000 1.076 68 L CA 2.929 57.754 54.840 -0.024 0.000 0.749 68 L CB -1.279 40.774 42.059 -0.011 0.000 0.893 68 L HN 0.998 nan 8.230 nan 0.000 0.432 69 A N -0.670 122.129 122.820 -0.035 0.000 1.940 69 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 69 A C 2.341 179.890 177.584 -0.058 0.000 1.176 69 A CA 2.000 54.009 52.037 -0.047 0.000 0.631 69 A CB -0.604 18.372 19.000 -0.039 0.000 0.814 69 A HN 0.452 nan 8.150 nan 0.000 0.446 70 K N -0.026 120.345 120.400 -0.048 0.000 2.025 70 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 70 K C 1.668 178.235 176.600 -0.055 0.000 1.049 70 K CA 1.835 58.093 56.287 -0.049 0.000 0.933 70 K CB -0.852 31.623 32.500 -0.042 0.000 0.714 70 K HN 0.163 nan 8.250 nan 0.000 0.438 71 V N 1.779 121.659 119.914 -0.055 0.000 2.332 71 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 71 V C 2.192 178.261 176.094 -0.041 0.000 1.055 71 V CA 1.869 64.135 62.300 -0.057 0.000 1.038 71 V CB -0.464 31.324 31.823 -0.059 0.000 0.651 71 V HN 0.313 nan 8.190 nan 0.000 0.450 72 K N 0.430 120.793 120.400 -0.062 0.000 2.362 72 K HA -0.099 4.221 4.320 -0.000 0.000 0.200 72 K C 2.165 178.606 176.600 -0.264 0.000 1.046 72 K CA 1.592 57.810 56.287 -0.114 0.000 0.952 72 K CB -0.537 31.891 32.500 -0.121 0.000 0.753 72 K HN 0.768 nan 8.250 nan 0.000 0.466 73 T N -1.566 112.891 114.554 -0.163 0.000 3.055 73 T HA 0.142 4.492 4.350 -0.000 0.000 0.265 73 T C 0.958 175.661 174.700 0.005 0.000 1.111 73 T CA 0.149 62.161 62.100 -0.148 0.000 1.118 73 T CB 0.003 68.825 68.868 -0.078 0.000 0.909 73 T HN 0.077 nan 8.240 nan 0.000 0.501 74 A N 2.397 125.252 122.820 0.057 0.000 2.462 74 A HA 0.521 4.841 4.320 -0.000 0.000 0.243 74 A C 0.761 178.501 177.584 0.260 0.000 1.076 74 A CA -0.160 51.946 52.037 0.114 0.000 0.773 74 A CB -0.012 19.024 19.000 0.059 0.000 1.010 74 A HN 0.639 nan 8.150 nan 0.000 0.493 75 T N 0.224 114.868 114.554 0.150 0.000 2.823 75 T HA 0.642 4.992 4.350 -0.000 0.000 0.279 75 T C -0.239 174.477 174.700 0.027 0.000 0.998 75 T CA -0.517 61.620 62.100 0.063 0.000 0.994 75 T CB 0.624 69.489 68.868 -0.005 0.000 0.960 75 T HN 0.397 nan 8.240 nan 0.000 0.448 76 I N 2.858 123.434 120.570 0.010 0.000 2.416 76 I HA 0.255 4.425 4.170 -0.000 0.000 0.288 76 I C 1.125 177.212 176.117 -0.050 0.000 1.051 76 I CA -0.775 60.538 61.300 0.022 0.000 1.375 76 I CB 0.629 38.662 38.000 0.055 0.000 1.407 76 I HN 0.515 nan 8.210 nan 0.000 0.516 77 R N 5.447 125.875 120.500 -0.120 0.000 2.538 77 R HA -0.022 4.318 4.340 -0.000 0.000 0.282 77 R C -0.437 175.663 176.300 -0.334 0.000 1.009 77 R CA 0.402 56.277 56.100 -0.375 0.000 1.063 77 R CB -0.046 29.917 30.300 -0.561 0.000 0.945 77 R HN 0.583 nan 8.270 nan 0.000 0.414 78 Y N -1.170 119.140 120.300 0.016 0.000 4.668 78 Y HA -0.227 4.323 4.550 0.000 0.000 0.234 78 Y C 1.214 177.136 175.900 0.037 0.000 1.056 78 Y CA 0.848 58.959 58.100 0.020 0.000 2.025 78 Y CB -1.896 36.569 38.460 0.007 0.000 1.613 78 Y HN 0.897 nan 8.280 nan 0.000 0.653 79 G N -0.476 108.381 108.800 0.094 0.000 3.502 79 G HA2 0.493 4.453 3.960 -0.000 0.000 0.267 79 G HA3 0.493 4.453 3.960 -0.000 0.000 0.267 79 G C 0.909 175.832 174.900 0.039 0.000 1.090 79 G CA 0.153 45.302 45.100 0.083 0.000 0.795 79 G HN 1.363 nan 8.290 nan 0.000 0.535 80 A N -0.594 122.247 122.820 0.035 0.000 2.704 80 A HA 0.201 4.521 4.320 -0.000 0.000 0.299 80 A C 1.952 179.512 177.584 -0.040 0.000 1.507 80 A CA 1.694 53.735 52.037 0.008 0.000 0.776 80 A CB -1.529 17.483 19.000 0.020 0.000 1.027 80 A HN 2.302 nan 8.150 nan 0.000 0.475 81 G N -2.452 106.305 108.800 -0.073 0.000 2.176 81 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.253 81 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.253 81 G C 0.457 175.166 174.900 -0.318 0.000 0.979 81 G CA 0.769 45.782 45.100 -0.144 0.000 0.641 81 G HN 1.882 nan 8.290 nan 0.000 0.530 82 S N 1.009 116.570 115.700 -0.232 0.000 2.584 82 S HA 0.534 5.004 4.470 -0.000 0.000 0.270 82 S C 0.301 174.674 174.600 -0.378 0.000 1.346 82 S CA -0.265 57.775 58.200 -0.267 0.000 1.018 82 S CB 0.495 63.659 63.200 -0.060 0.000 0.899 82 S HN 0.439 nan 8.310 nan 0.000 0.542 83 H N 0.451 119.554 119.070 0.056 0.000 2.616 83 H HA 0.433 4.989 4.556 0.000 0.000 0.353 83 H C -2.337 173.042 175.328 0.086 0.000 1.170 83 H CA -1.995 54.088 56.048 0.058 0.000 1.212 83 H CB 0.204 29.987 29.762 0.036 0.000 1.653 83 H HN 0.338 nan 8.280 nan 0.000 0.537 87 L N 1.257 122.442 121.223 -0.064 0.000 2.042 87 L HA 0.065 4.405 4.340 -0.000 0.000 0.210 87 L C 2.549 179.332 176.870 -0.146 0.000 1.076 87 L CA 2.702 57.471 54.840 -0.118 0.000 0.749 87 L CB -0.933 41.126 42.059 0.000 0.000 0.893 87 L HN 0.971 nan 8.230 nan 0.000 0.432 88 E N -0.497 119.610 120.200 -0.154 0.000 2.058 88 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 88 E C 1.967 178.391 176.600 -0.294 0.000 0.997 88 E CA 1.779 57.936 56.400 -0.405 0.000 0.801 88 E CB -0.161 29.322 29.700 -0.362 0.000 0.746 88 E HN 0.700 nan 8.360 nan 0.000 0.450 89 E N 0.189 120.286 120.200 -0.171 0.000 2.077 89 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 89 E C 2.151 178.686 176.600 -0.108 0.000 0.989 89 E CA 0.961 57.294 56.400 -0.112 0.000 0.800 89 E CB -0.121 29.541 29.700 -0.063 0.000 0.746 89 E HN 0.217 nan 8.360 nan 0.000 0.452 90 L N 0.768 121.881 121.223 -0.184 0.000 2.017 90 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 90 L C 2.162 179.037 176.870 0.008 0.000 1.073 90 L CA 1.670 56.362 54.840 -0.247 0.000 0.745 90 L CB -0.560 41.084 42.059 -0.692 0.000 0.894 90 L HN 0.205 nan 8.230 nan 0.000 0.432 91 C N -0.442 118.865 119.300 0.011 0.000 2.413 91 C HA -0.153 4.307 4.460 -0.000 0.000 0.276 91 C C 3.003 178.027 174.990 0.056 0.000 1.248 91 C CA 0.687 59.774 59.018 0.116 0.000 1.742 91 C CB -1.660 26.099 27.740 0.031 0.000 2.017 91 C HN 0.724 nan 8.230 nan 0.000 0.481 92 A N 0.252 123.056 122.820 -0.027 0.000 1.978 92 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 92 A C 2.054 179.638 177.584 -0.000 0.000 1.170 92 A CA 1.456 53.479 52.037 -0.024 0.000 0.636 92 A CB -0.586 18.382 19.000 -0.053 0.000 0.810 92 A HN 0.661 nan 8.150 nan 0.000 0.448 93 L N -2.670 118.575 121.223 0.036 0.000 2.201 93 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 93 L C 1.750 178.518 176.870 -0.170 0.000 1.105 93 L CA 0.988 55.806 54.840 -0.036 0.000 0.775 93 L CB -0.309 41.755 42.059 0.008 0.000 0.913 93 L HN 0.485 nan 8.230 nan 0.000 0.440 94 Y N -2.446 117.839 120.300 -0.025 0.000 2.467 94 Y HA 0.069 4.619 4.550 -0.000 0.000 0.250 94 Y C 1.856 177.696 175.900 -0.099 0.000 1.155 94 Y CA -0.095 57.972 58.100 -0.055 0.000 1.249 94 Y CB 0.223 38.643 38.460 -0.067 0.000 1.146 94 Y HN -0.167 nan 8.280 nan 0.000 0.524 95 V N 0.576 120.494 119.914 0.007 0.000 2.282 95 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 95 V C 1.131 177.212 176.094 -0.021 0.000 1.057 95 V CA 2.629 64.919 62.300 -0.016 0.000 1.032 95 V CB -0.003 31.813 31.823 -0.012 0.000 0.645 95 V HN 0.327 nan 8.190 nan 0.000 0.447 96 D N -0.559 119.823 120.400 -0.029 0.000 2.395 96 D HA 0.194 4.834 4.640 -0.000 0.000 0.213 96 D C 0.665 176.958 176.300 -0.011 0.000 1.110 96 D CA 0.360 54.348 54.000 -0.020 0.000 0.835 96 D CB 0.583 41.369 40.800 -0.024 0.000 0.965 96 D HN 0.433 nan 8.370 nan 0.000 0.505 97 S N 0.385 116.071 115.700 -0.023 0.000 2.610 97 S HA 0.048 4.518 4.470 -0.000 0.000 0.273 97 S C 1.352 175.994 174.600 0.070 0.000 1.274 97 S CA -0.532 57.669 58.200 0.003 0.000 1.023 97 S CB 0.807 63.943 63.200 -0.106 0.000 0.962 97 S HN 0.331 nan 8.310 nan 0.000 0.523 98 H N 2.973 122.053 119.070 0.017 0.000 2.547 98 H HA 0.167 4.723 4.556 0.000 0.000 0.272 98 H C 0.173 175.538 175.328 0.061 0.000 0.989 98 H CA 0.253 56.318 56.048 0.028 0.000 1.214 98 H CB -0.600 29.174 29.762 0.019 0.000 1.389 98 H HN 0.274 nan 8.280 nan 0.000 0.577 99 V N 3.322 123.011 119.914 -0.375 0.000 2.614 99 V HA 0.050 4.170 4.120 -0.000 0.000 0.291 99 V C 0.280 176.382 176.094 0.013 0.000 1.049 99 V CA -0.439 61.726 62.300 -0.226 0.000 1.038 99 V CB 1.105 32.932 31.823 0.006 0.000 0.980 99 V HN 0.401 nan 8.190 nan 0.000 0.481 100 N N 2.126 120.813 118.700 -0.021 0.000 2.563 100 N HA 0.561 5.301 4.740 -0.000 0.000 0.288 100 N C -0.917 174.661 175.510 0.113 0.000 1.246 100 N CA -0.555 52.474 53.050 -0.035 0.000 0.946 100 N CB 0.980 39.437 38.487 -0.050 0.000 1.213 100 N HN 0.362 nan 8.380 nan 0.000 0.578 101 F N 0.467 120.353 119.950 -0.106 0.000 2.422 101 F HA 0.420 4.947 4.527 -0.000 0.000 0.333 101 F C 0.855 176.554 175.800 -0.167 0.000 1.095 101 F CA -0.864 57.093 58.000 -0.071 0.000 1.038 101 F CB 0.712 39.703 39.000 -0.015 0.000 1.156 101 F HN 0.164 nan 8.300 nan 0.000 0.483 102 R N 3.144 123.599 120.500 -0.074 0.000 2.358 102 R HA 0.458 4.798 4.340 -0.000 0.000 0.309 102 R C -1.520 174.396 176.300 -0.639 0.000 1.026 102 R CA -0.220 55.727 56.100 -0.255 0.000 0.909 102 R CB 0.798 31.016 30.300 -0.138 0.000 1.153 102 R HN 0.746 nan 8.270 nan 0.000 0.515 103 C N 4.192 123.063 119.300 -0.715 0.000 2.285 103 C HA 0.378 4.838 4.460 -0.000 0.000 0.335 103 C C 0.069 174.807 174.990 -0.420 0.000 1.267 103 C CA -0.375 58.073 59.018 -0.950 0.000 1.762 103 C CB 0.604 27.934 27.740 -0.683 0.000 2.365 103 C HN 0.917 nan 8.230 nan 0.000 0.527 104 E N 5.270 125.250 120.200 -0.366 0.000 2.175 104 E HA 0.412 4.762 4.350 -0.000 0.000 0.278 104 E C -0.683 175.920 176.600 0.006 0.000 0.969 104 E CA -0.604 55.733 56.400 -0.105 0.000 0.796 104 E CB 0.789 30.453 29.700 -0.059 0.000 1.104 104 E HN 0.653 nan 8.360 nan 0.000 0.395 105 I N 4.847 125.468 120.570 0.084 0.000 2.301 105 I HA 0.231 4.401 4.170 -0.000 0.000 0.292 105 I C 0.095 176.297 176.117 0.143 0.000 1.046 105 I CA -0.123 61.268 61.300 0.152 0.000 1.282 105 I CB 0.541 38.630 38.000 0.148 0.000 1.409 105 I HN 0.424 nan 8.210 nan 0.000 0.484 106 K N 7.862 128.333 120.400 0.118 0.000 2.259 106 K HA 0.555 4.875 4.320 -0.000 0.000 0.249 106 K C -2.358 174.266 176.600 0.040 0.000 0.942 106 K CA -1.502 54.832 56.287 0.078 0.000 0.816 106 K CB 2.410 34.939 32.500 0.047 0.000 1.155 106 K HN 0.303 nan 8.250 nan 0.000 0.428 107 P HA 0.088 nan 4.420 nan 0.000 0.279 107 P C -0.135 176.857 177.300 -0.513 0.000 1.282 107 P CA -0.336 62.567 63.100 -0.328 0.000 0.788 107 P CB 0.558 32.149 31.700 -0.182 0.000 1.139 108 G N -0.833 107.447 108.800 -0.867 0.000 2.535 108 G HA2 0.231 4.191 3.960 -0.000 0.000 0.282 108 G HA3 0.231 4.191 3.960 -0.000 0.000 0.282 108 G C 1.208 175.991 174.900 -0.195 0.000 1.350 108 G CA -0.543 44.240 45.100 -0.530 0.000 1.039 108 G HN 0.251 nan 8.290 nan 0.000 0.509 109 V N 1.135 120.991 119.914 -0.097 0.000 2.324 109 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 109 V C 2.536 178.589 176.094 -0.068 0.000 1.060 109 V CA 2.535 64.797 62.300 -0.065 0.000 1.042 109 V CB -0.636 31.164 31.823 -0.038 0.000 0.650 109 V HN 0.870 nan 8.190 nan 0.000 0.450 110 D N 0.067 120.421 120.400 -0.077 0.000 2.378 110 D HA 0.104 4.744 4.640 -0.000 0.000 0.227 110 D C 1.591 177.848 176.300 -0.071 0.000 1.012 110 D CA 0.901 54.863 54.000 -0.063 0.000 0.905 110 D CB -0.305 40.463 40.800 -0.054 0.000 0.895 110 D HN 0.524 nan 8.370 nan 0.000 0.532 111 G N -0.233 108.509 108.800 -0.096 0.000 2.184 111 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.264 111 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.264 111 G C 0.075 174.918 174.900 -0.094 0.000 0.975 111 G CA 0.421 45.469 45.100 -0.086 0.000 0.642 111 G HN 0.435 nan 8.290 nan 0.000 0.536 112 L N 1.181 122.329 121.223 -0.125 0.000 2.357 112 L HA 0.473 4.813 4.340 -0.000 0.000 0.273 112 L C -1.764 174.998 176.870 -0.180 0.000 1.080 112 L CA -2.404 52.369 54.840 -0.111 0.000 0.803 112 L CB 1.153 43.164 42.059 -0.080 0.000 1.174 112 L HN -0.140 nan 8.230 nan 0.000 0.443 113 P HA -0.006 nan 4.420 nan 0.000 0.269 113 P C -1.226 176.033 177.300 -0.069 0.000 1.209 113 P CA 0.005 63.056 63.100 -0.081 0.000 0.776 113 P CB 0.152 31.863 31.700 0.018 0.000 0.876 114 Y N 0.132 120.450 120.300 0.031 0.000 2.465 114 Y HA 0.080 4.630 4.550 -0.000 0.000 0.331 114 Y C 1.526 177.473 175.900 0.077 0.000 1.102 114 Y CA 0.154 58.257 58.100 0.005 0.000 1.358 114 Y CB -0.063 38.318 38.460 -0.132 0.000 1.213 114 Y HN 0.402 nan 8.280 nan 0.000 0.525 115 E N 2.063 122.386 120.200 0.205 0.000 2.415 115 E HA 0.200 4.550 4.350 -0.000 0.000 0.263 115 E C 1.081 177.783 176.600 0.169 0.000 0.995 115 E CA 0.861 57.349 56.400 0.147 0.000 0.915 115 E CB 0.136 29.895 29.700 0.097 0.000 0.951 115 E HN 0.972 nan 8.360 nan 0.000 0.449 116 G N 4.118 113.004 108.800 0.143 0.000 2.189 116 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.267 116 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.267 116 G C 0.388 175.393 174.900 0.175 0.000 0.975 116 G CA 0.438 45.613 45.100 0.125 0.000 0.644 116 G HN 0.644 nan 8.290 nan 0.000 0.537 117 F N 0.946 120.928 119.950 0.053 0.000 2.234 117 F HA 0.173 4.700 4.527 0.000 0.000 0.296 117 F C 2.526 178.340 175.800 0.024 0.000 1.089 117 F CA 1.727 59.752 58.000 0.041 0.000 1.343 117 F CB -0.307 38.746 39.000 0.087 0.000 1.040 117 F HN 0.072 nan 8.300 nan 0.000 0.498 118 V N 0.549 120.446 119.914 -0.028 0.000 2.332 118 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 118 V C 2.755 178.733 176.094 -0.192 0.000 1.055 118 V CA 1.882 64.077 62.300 -0.174 0.000 1.038 118 V CB -1.567 30.188 31.823 -0.113 0.000 0.651 118 V HN 0.440 nan 8.190 nan 0.000 0.450 119 A N -0.551 122.208 122.820 -0.102 0.000 1.908 119 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 119 A C 2.156 179.684 177.584 -0.093 0.000 1.181 119 A CA 2.005 53.992 52.037 -0.083 0.000 0.627 119 A CB -0.586 18.394 19.000 -0.035 0.000 0.818 119 A HN 0.436 nan 8.150 nan 0.000 0.445 120 L N -0.557 120.606 121.223 -0.100 0.000 2.046 120 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 120 L C 2.591 179.364 176.870 -0.163 0.000 1.077 120 L CA 1.523 56.307 54.840 -0.094 0.000 0.747 120 L CB -0.429 41.611 42.059 -0.032 0.000 0.896 120 L HN 0.224 nan 8.230 nan 0.000 0.432 121 V N -0.544 119.164 119.914 -0.343 0.000 2.295 121 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 121 V C 2.314 178.382 176.094 -0.045 0.000 1.049 121 V CA 1.966 64.108 62.300 -0.263 0.000 1.024 121 V CB -0.396 31.185 31.823 -0.405 0.000 0.648 121 V HN 0.333 nan 8.190 nan 0.000 0.447 122 I N 0.445 120.981 120.570 -0.057 0.000 2.208 122 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 122 I C 2.652 178.777 176.117 0.014 0.000 1.097 122 I CA 1.538 62.849 61.300 0.019 0.000 1.363 122 I CB -0.565 37.397 38.000 -0.063 0.000 1.051 122 I HN 0.294 nan 8.210 nan 0.000 0.413 123 A N 0.810 123.615 122.820 -0.025 0.000 1.902 123 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 123 A C 2.439 180.009 177.584 -0.024 0.000 1.181 123 A CA 1.907 53.928 52.037 -0.027 0.000 0.623 123 A CB -1.416 17.565 19.000 -0.032 0.000 0.818 123 A HN 0.462 nan 8.150 nan 0.000 0.443 124 G N -0.270 108.531 108.800 0.002 0.000 2.418 124 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 124 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 124 G C 1.562 176.521 174.900 0.097 0.000 1.158 124 G CA 0.997 46.126 45.100 0.049 0.000 0.771 124 G HN 0.423 nan 8.290 nan 0.000 0.545 125 L N 0.130 121.423 121.223 0.117 0.000 2.046 125 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 125 L C 2.965 179.876 176.870 0.069 0.000 1.077 125 L CA 1.023 55.953 54.840 0.150 0.000 0.747 125 L CB -0.266 41.908 42.059 0.190 0.000 0.896 125 L HN 0.171 nan 8.230 nan 0.000 0.432 126 E N -0.047 120.167 120.200 0.024 0.000 2.077 126 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 126 E C 2.228 178.781 176.600 -0.078 0.000 0.989 126 E CA 0.982 57.372 56.400 -0.017 0.000 0.800 126 E CB -0.144 29.544 29.700 -0.021 0.000 0.746 126 E HN 0.376 nan 8.360 nan 0.000 0.452 127 R N 0.218 120.619 120.500 -0.165 0.000 2.127 127 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 127 R C 1.354 177.386 176.300 -0.447 0.000 1.134 127 R CA 1.236 57.131 56.100 -0.341 0.000 0.975 127 R CB 0.040 30.055 30.300 -0.475 0.000 0.865 127 R HN 0.224 nan 8.270 nan 0.000 0.447 128 H N -0.440 118.635 119.070 0.009 0.000 2.505 128 H HA 0.309 4.865 4.556 -0.000 0.000 0.286 128 H C 0.139 175.458 175.328 -0.015 0.000 1.072 128 H CA 0.316 56.365 56.048 0.003 0.000 1.141 128 H CB 0.409 30.181 29.762 0.016 0.000 1.550 128 H HN 0.090 nan 8.280 nan 0.000 0.547 132 E N 1.031 121.228 120.200 -0.006 0.000 2.478 132 E HA 0.026 4.376 4.350 -0.000 0.000 0.198 132 E C 0.841 177.416 176.600 -0.041 0.000 1.046 132 E CA 0.537 56.930 56.400 -0.011 0.000 0.870 132 E CB -0.097 29.595 29.700 -0.012 0.000 0.818 132 E HN 0.484 nan 8.360 nan 0.000 0.527 133 R N 0.009 120.457 120.500 -0.087 0.000 2.586 133 R HA 0.190 4.530 4.340 -0.000 0.000 0.336 133 R C -0.184 176.042 176.300 -0.122 0.000 1.060 133 R CA 0.046 56.073 56.100 -0.123 0.000 1.079 133 R CB 0.771 30.948 30.300 -0.205 0.000 1.317 133 R HN -0.143 nan 8.270 nan 0.000 0.568 134 T N 0.181 114.669 114.554 -0.109 0.000 2.841 134 T HA 0.313 4.663 4.350 -0.000 0.000 0.283 134 T C -0.195 174.341 174.700 -0.273 0.000 1.000 134 T CA -0.302 61.683 62.100 -0.192 0.000 0.977 134 T CB 2.432 71.102 68.868 -0.330 0.000 0.979 134 T HN -0.151 nan 8.240 nan 0.000 0.446 135 T N 3.061 117.446 114.554 -0.281 0.000 2.824 135 T HA 0.639 4.989 4.350 -0.000 0.000 0.280 135 T C -0.782 173.697 174.700 -0.368 0.000 0.995 135 T CA -0.352 61.627 62.100 -0.202 0.000 1.009 135 T CB 0.325 69.146 68.868 -0.078 0.000 0.955 135 T HN 0.313 nan 8.240 nan 0.000 0.452 136 F N 1.920 121.858 119.950 -0.021 0.000 2.458 136 F HA 0.632 5.159 4.527 0.000 0.000 0.330 136 F C 0.866 176.637 175.800 -0.049 0.000 1.082 136 F CA -0.655 57.315 58.000 -0.051 0.000 0.995 136 F CB 1.773 40.758 39.000 -0.025 0.000 1.170 136 F HN 0.555 nan 8.300 nan 0.000 0.478 137 S N 0.841 116.604 115.700 0.105 0.000 2.595 137 S HA 0.872 5.342 4.470 -0.000 0.000 0.281 137 S C -0.895 173.719 174.600 0.023 0.000 1.117 137 S CA -0.739 57.471 58.200 0.017 0.000 0.873 137 S CB 1.985 65.126 63.200 -0.098 0.000 1.108 137 S HN 0.698 nan 8.310 nan 0.000 0.477 138 S N -0.321 115.383 115.700 0.006 0.000 2.565 138 S HA 0.554 5.024 4.470 -0.000 0.000 0.274 138 S C -0.880 173.759 174.600 0.064 0.000 1.144 138 S CA -0.689 57.547 58.200 0.060 0.000 0.849 138 S CB 0.558 63.828 63.200 0.117 0.000 1.103 138 S HN 0.615 nan 8.310 nan 0.000 0.455 139 F N 1.440 121.446 119.950 0.094 0.000 2.558 139 F HA 0.336 4.863 4.527 -0.000 0.000 0.298 139 F C 0.581 176.571 175.800 0.317 0.000 1.119 139 F CA 0.394 58.486 58.000 0.153 0.000 1.451 139 F CB 0.232 39.251 39.000 0.032 0.000 1.091 139 F HN 0.271 nan 8.300 nan 0.000 0.563 140 L N 0.324 121.749 121.223 0.336 0.000 2.257 140 L HA 0.181 4.521 4.340 -0.000 0.000 0.290 140 L C 1.007 177.886 176.870 0.014 0.000 1.044 140 L CA 0.134 55.080 54.840 0.178 0.000 0.810 140 L CB 0.974 43.097 42.059 0.106 0.000 1.193 140 L HN 0.066 nan 8.230 nan 0.000 0.425 141 L N 2.646 123.783 121.223 -0.143 0.000 2.131 141 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 141 L C 2.378 179.124 176.870 -0.208 0.000 1.092 141 L CA 1.275 55.865 54.840 -0.416 0.000 0.759 141 L CB -0.331 41.326 42.059 -0.669 0.000 0.903 141 L HN 0.915 nan 8.230 nan 0.000 0.435 142 A N -0.581 122.184 122.820 -0.093 0.000 1.908 142 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 142 A C 1.721 179.299 177.584 -0.010 0.000 1.181 142 A CA 1.338 53.356 52.037 -0.031 0.000 0.627 142 A CB -0.444 18.553 19.000 -0.005 0.000 0.818 142 A HN 0.397 nan 8.150 nan 0.000 0.445 146 E N 1.044 121.291 120.200 0.078 0.000 2.051 146 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 146 E C 2.106 178.711 176.600 0.008 0.000 0.991 146 E CA 0.796 57.225 56.400 0.049 0.000 0.799 146 E CB 0.066 29.775 29.700 0.015 0.000 0.748 146 E HN 0.228 nan 8.360 nan 0.000 0.449 147 L N -0.336 120.872 121.223 -0.025 0.000 2.083 147 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 147 L C 2.366 179.228 176.870 -0.013 0.000 1.083 147 L CA 1.147 55.917 54.840 -0.118 0.000 0.752 147 L CB -0.451 41.510 42.059 -0.163 0.000 0.899 147 L HN 0.340 nan 8.230 nan 0.000 0.433 148 W N 1.414 122.663 121.300 -0.084 0.000 2.342 148 W HA -0.221 4.439 4.660 -0.000 0.000 0.297 148 W C 2.380 178.871 176.519 -0.046 0.000 1.213 148 W CA 1.528 58.843 57.345 -0.049 0.000 1.251 148 W CB 0.035 29.471 29.460 -0.041 0.000 1.136 148 W HN -0.082 nan 8.180 nan 0.000 0.526 149 K N -0.586 119.772 120.400 -0.070 0.000 2.167 149 K HA 0.029 4.349 4.320 -0.000 0.000 0.203 149 K C 2.154 178.606 176.600 -0.246 0.000 1.052 149 K CA 1.128 57.246 56.287 -0.281 0.000 0.956 149 K CB -0.330 32.149 32.500 -0.034 0.000 0.735 149 K HN 0.169 nan 8.250 nan 0.000 0.451 150 A N 0.638 123.357 122.820 -0.170 0.000 2.030 150 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 150 A C 1.039 178.522 177.584 -0.167 0.000 1.164 150 A CA 0.801 52.742 52.037 -0.160 0.000 0.697 150 A CB 0.399 19.304 19.000 -0.159 0.000 0.827 150 A HN 0.204 nan 8.150 nan 0.000 0.457 151 T N -2.106 112.342 114.554 -0.177 0.000 2.923 151 T HA 0.390 4.740 4.350 -0.000 0.000 0.311 151 T C 0.607 175.258 174.700 -0.082 0.000 1.183 151 T CA 0.312 62.342 62.100 -0.116 0.000 1.020 151 T CB 1.520 70.317 68.868 -0.117 0.000 1.165 151 T HN 0.244 nan 8.240 nan 0.000 0.482 152 T N 0.796 115.330 114.554 -0.032 0.000 3.107 152 T HA 0.290 4.640 4.350 -0.000 0.000 0.249 152 T C 0.813 175.552 174.700 0.066 0.000 1.096 152 T CA -0.380 61.717 62.100 -0.005 0.000 1.012 152 T CB -0.002 68.856 68.868 -0.017 0.000 0.977 152 T HN 0.344 nan 8.240 nan 0.000 0.527 153 R N 2.669 123.243 120.500 0.124 0.000 2.734 153 R HA 0.303 4.643 4.340 -0.000 0.000 0.266 153 R C -2.606 173.819 176.300 0.207 0.000 1.044 153 R CA -2.334 53.880 56.100 0.191 0.000 1.128 153 R CB -0.722 29.784 30.300 0.344 0.000 1.010 153 R HN 0.230 nan 8.270 nan 0.000 0.461 154 P HA 0.157 nan 4.420 nan 0.000 0.269 154 P C -0.513 176.915 177.300 0.213 0.000 1.209 154 P CA 0.157 63.357 63.100 0.167 0.000 0.776 154 P CB 0.577 32.343 31.700 0.109 0.000 0.876 155 R N 1.683 122.306 120.500 0.205 0.000 2.740 155 R HA 0.763 5.103 4.340 -0.000 0.000 0.282 155 R C -0.826 175.564 176.300 0.150 0.000 0.969 155 R CA -1.003 55.213 56.100 0.194 0.000 0.918 155 R CB 1.359 31.765 30.300 0.178 0.000 1.175 155 R HN 0.392 nan 8.270 nan 0.000 0.464 156 L N -1.493 119.804 121.223 0.124 0.000 2.431 156 L HA 0.649 4.989 4.340 -0.000 0.000 0.266 156 L C -1.500 175.451 176.870 0.134 0.000 0.978 156 L CA -0.678 54.228 54.840 0.110 0.000 0.822 156 L CB 1.490 43.582 42.059 0.055 0.000 1.310 156 L HN 0.627 nan 8.230 nan 0.000 0.409 157 W N 5.289 126.548 121.300 -0.068 0.000 2.331 157 W HA 0.640 5.300 4.660 -0.000 0.000 0.306 157 W C -1.290 175.128 176.519 -0.168 0.000 1.162 157 W CA -1.557 55.721 57.345 -0.111 0.000 1.232 157 W CB 0.992 30.407 29.460 -0.076 0.000 1.235 157 W HN 0.604 nan 8.180 nan 0.000 0.479 158 L N 7.532 128.501 121.223 -0.422 0.000 2.315 158 L HA 0.268 4.608 4.340 -0.000 0.000 0.283 158 L C -0.104 176.217 176.870 -0.915 0.000 1.089 158 L CA -0.766 53.555 54.840 -0.865 0.000 0.833 158 L CB 0.533 41.529 42.059 -1.772 0.000 1.170 158 L HN 0.035 nan 8.230 nan 0.000 0.442 159 V N 2.875 122.472 119.914 -0.527 0.000 2.311 159 V HA 0.186 4.306 4.120 -0.000 0.000 0.275 159 V C 0.479 176.682 176.094 0.180 0.000 1.022 159 V CA -0.593 61.448 62.300 -0.431 0.000 0.830 159 V CB 1.346 32.823 31.823 -0.577 0.000 1.012 159 V HN 0.906 nan 8.190 nan 0.000 0.452 160 S N 5.446 121.372 115.700 0.378 0.000 2.584 160 S HA 0.250 4.720 4.470 -0.000 0.000 0.270 160 S C -1.585 173.160 174.600 0.242 0.000 1.346 160 S CA -0.799 57.710 58.200 0.515 0.000 1.018 160 S CB 0.880 64.270 63.200 0.317 0.000 0.899 160 S HN 0.488 nan 8.310 nan 0.000 0.542 161 P HA -0.109 nan 4.420 nan 0.000 0.216 161 P C 1.537 178.858 177.300 0.035 0.000 1.154 161 P CA 1.530 64.654 63.100 0.040 0.000 0.865 161 P CB -0.120 31.556 31.700 -0.040 0.000 0.789 162 S N -0.921 114.811 115.700 0.054 0.000 2.356 162 S HA -0.115 4.355 4.470 -0.000 0.000 0.223 162 S C 2.002 176.631 174.600 0.048 0.000 1.032 162 S CA 1.311 59.535 58.200 0.041 0.000 1.005 162 S CB -1.213 62.012 63.200 0.041 0.000 0.867 162 S HN -0.046 nan 8.310 nan 0.000 0.449 163 V N 1.885 121.840 119.914 0.068 0.000 2.295 163 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 163 V C 2.267 178.384 176.094 0.039 0.000 1.049 163 V CA 1.575 63.917 62.300 0.069 0.000 1.024 163 V CB -0.650 31.227 31.823 0.089 0.000 0.648 163 V HN 0.356 nan 8.190 nan 0.000 0.447 164 L N -0.129 121.104 121.223 0.017 0.000 2.046 164 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 164 L C 2.423 179.301 176.870 0.014 0.000 1.077 164 L CA 2.041 56.883 54.840 0.004 0.000 0.747 164 L CB -0.852 41.205 42.059 -0.003 0.000 0.896 164 L HN 0.334 nan 8.230 nan 0.000 0.432 165 Q N -1.038 118.770 119.800 0.012 0.000 2.123 165 Q HA -0.198 4.142 4.340 -0.000 0.000 0.199 165 Q C 2.102 178.112 176.000 0.017 0.000 0.966 165 Q CA 1.747 57.555 55.803 0.008 0.000 0.845 165 Q CB 0.094 28.832 28.738 -0.000 0.000 0.907 165 Q HN 0.700 nan 8.270 nan 0.000 0.439 166 Q N -0.352 119.464 119.800 0.026 0.000 2.061 166 Q HA -0.069 4.271 4.340 -0.000 0.000 0.195 166 Q C 2.135 178.159 176.000 0.039 0.000 0.967 166 Q CA 0.677 56.499 55.803 0.031 0.000 0.829 166 Q CB 0.112 28.871 28.738 0.034 0.000 0.900 166 Q HN 0.206 nan 8.270 nan 0.000 0.450 167 L N -0.038 121.217 121.223 0.053 0.000 2.131 167 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 167 L C 1.029 177.929 176.870 0.051 0.000 1.092 167 L CA 1.789 56.667 54.840 0.064 0.000 0.759 167 L CB -0.988 41.129 42.059 0.097 0.000 0.903 167 L HN 0.374 nan 8.230 nan 0.000 0.435 168 G N -1.788 107.036 108.800 0.040 0.000 2.755 168 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 168 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 168 G C -1.880 173.044 174.900 0.039 0.000 1.427 168 G CA -0.308 44.811 45.100 0.031 0.000 0.873 168 G HN 0.071 nan 8.290 nan 0.000 0.580 169 P HA -0.076 nan 4.420 nan 0.000 0.217 169 P C 2.038 179.368 177.300 0.050 0.000 1.150 169 P CA 2.082 65.204 63.100 0.038 0.000 0.832 169 P CB -0.236 31.477 31.700 0.022 0.000 0.787 170 G N 0.723 109.548 108.800 0.042 0.000 2.446 170 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 170 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 170 G C 1.793 176.730 174.900 0.063 0.000 1.168 170 G CA 1.168 46.295 45.100 0.045 0.000 0.771 170 G HN 0.374 nan 8.290 nan 0.000 0.551 171 A N -0.175 122.686 122.820 0.068 0.000 1.968 171 A HA 0.233 4.553 4.320 -0.000 0.000 0.217 171 A C 2.559 180.223 177.584 0.133 0.000 1.169 171 A CA 1.437 53.526 52.037 0.087 0.000 0.638 171 A CB -0.381 18.665 19.000 0.077 0.000 0.812 171 A HN 0.232 nan 8.150 nan 0.000 0.446 172 V N 0.290 120.287 119.914 0.138 0.000 2.343 172 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 172 V C 2.400 178.641 176.094 0.246 0.000 1.051 172 V CA 2.168 64.593 62.300 0.207 0.000 1.036 172 V CB -0.627 31.251 31.823 0.091 0.000 0.654 172 V HN 0.587 nan 8.190 nan 0.000 0.451 173 I N -0.325 120.340 120.570 0.158 0.000 2.252 173 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 173 I C 2.504 178.698 176.117 0.128 0.000 1.102 173 I CA 1.552 62.939 61.300 0.144 0.000 1.385 173 I CB -0.388 37.672 38.000 0.100 0.000 1.064 173 I HN 0.352 nan 8.210 nan 0.000 0.414 174 E N 0.191 120.453 120.200 0.104 0.000 2.153 174 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 174 E C 2.104 178.755 176.600 0.084 0.000 0.988 174 E CA 1.720 58.166 56.400 0.078 0.000 0.811 174 E CB -0.095 29.641 29.700 0.060 0.000 0.746 174 E HN 0.472 nan 8.360 nan 0.000 0.466 175 T N 0.803 115.428 114.554 0.120 0.000 2.737 175 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 175 T C 2.034 176.759 174.700 0.042 0.000 1.038 175 T CA 1.136 63.292 62.100 0.092 0.000 1.144 175 T CB -0.223 68.701 68.868 0.093 0.000 0.866 175 T HN 0.245 nan 8.240 nan 0.000 0.434 176 A N 1.275 124.168 122.820 0.120 0.000 1.883 176 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 176 A C 2.296 179.890 177.584 0.017 0.000 1.186 176 A CA 1.340 53.428 52.037 0.086 0.000 0.624 176 A CB -0.861 18.291 19.000 0.253 0.000 0.822 176 A HN 0.516 nan 8.150 nan 0.000 0.444 177 I N -0.275 120.320 120.570 0.041 0.000 2.226 177 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 177 I C 2.934 179.022 176.117 -0.048 0.000 1.100 177 I CA 1.083 62.387 61.300 0.007 0.000 1.374 177 I CB -0.318 37.703 38.000 0.036 0.000 1.057 177 I HN 0.359 nan 8.210 nan 0.000 0.413 178 A N -0.518 122.279 122.820 -0.037 0.000 2.019 178 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 178 A C 1.919 179.319 177.584 -0.307 0.000 1.164 178 A CA 1.425 53.386 52.037 -0.126 0.000 0.644 178 A CB -0.751 18.205 19.000 -0.074 0.000 0.805 178 A HN 0.491 nan 8.150 nan 0.000 0.449 179 H N -0.729 118.171 119.070 -0.284 0.000 2.517 179 H HA 0.194 4.750 4.556 -0.000 0.000 0.282 179 H C 0.199 175.239 175.328 -0.480 0.000 1.023 179 H CA 0.487 56.291 56.048 -0.407 0.000 1.169 179 H CB 0.179 29.693 29.762 -0.413 0.000 1.454 179 H HN 0.445 nan 8.280 nan 0.000 0.556 180 S N 0.831 116.340 115.700 -0.318 0.000 3.614 180 S HA -0.178 4.292 4.470 -0.000 0.000 0.360 180 S C 0.342 174.648 174.600 -0.489 0.000 1.023 180 S CA 0.268 58.259 58.200 -0.348 0.000 1.114 180 S CB -1.832 61.166 63.200 -0.336 0.000 0.907 180 S HN 0.357 nan 8.310 nan 0.000 0.470 181 I N 1.603 121.945 120.570 -0.380 0.000 2.353 181 I HA 0.306 4.476 4.170 -0.000 0.000 0.293 181 I C 1.224 177.148 176.117 -0.321 0.000 0.992 181 I CA -0.622 60.505 61.300 -0.288 0.000 1.268 181 I CB 0.873 38.832 38.000 -0.068 0.000 1.387 181 I HN 0.255 nan 8.210 nan 0.000 0.478 182 H N 4.281 123.423 119.070 0.120 0.000 2.652 182 H HA 0.329 4.885 4.556 0.000 0.000 0.274 182 H C -0.224 175.174 175.328 0.117 0.000 1.021 182 H CA 0.135 56.250 56.048 0.111 0.000 1.187 182 H CB 0.759 30.582 29.762 0.102 0.000 1.505 182 H HN 0.590 nan 8.280 nan 0.000 0.530 183 E N 1.332 121.648 120.200 0.193 0.000 2.335 183 E HA 0.385 4.735 4.350 -0.000 0.000 0.280 183 E C -1.129 175.558 176.600 0.144 0.000 0.918 183 E CA -0.636 55.860 56.400 0.160 0.000 0.765 183 E CB 2.222 32.002 29.700 0.134 0.000 1.218 183 E HN 0.222 nan 8.360 nan 0.000 0.425 184 I N -0.094 120.540 120.570 0.106 0.000 2.797 184 I HA 0.911 5.081 4.170 -0.000 0.000 0.307 184 I C -0.249 175.816 176.117 -0.086 0.000 1.033 184 I CA -0.949 60.370 61.300 0.033 0.000 1.071 184 I CB 2.243 40.258 38.000 0.026 0.000 1.255 184 I HN 0.505 nan 8.210 nan 0.000 0.445 185 G N 3.739 112.471 108.800 -0.113 0.000 2.609 185 G HA2 0.594 4.554 3.960 -0.000 0.000 0.308 185 G HA3 0.594 4.554 3.960 -0.000 0.000 0.308 185 G C -0.821 174.121 174.900 0.071 0.000 1.369 185 G CA -0.623 44.438 45.100 -0.066 0.000 0.958 185 G HN 0.885 nan 8.290 nan 0.000 0.499 186 V N 0.230 120.019 119.914 -0.210 0.000 2.769 186 V HA 0.593 4.713 4.120 -0.000 0.000 0.312 186 V C 0.273 175.783 176.094 -0.972 0.000 1.058 186 V CA -1.353 60.775 62.300 -0.286 0.000 0.952 186 V CB 1.640 33.359 31.823 -0.172 0.000 1.019 186 V HN 0.809 nan 8.190 nan 0.000 0.445 187 H N 2.322 120.549 119.070 -1.405 0.000 3.094 187 H HA 0.039 4.595 4.556 -0.000 0.000 0.320 187 H C 0.959 175.836 175.328 -0.752 0.000 1.000 187 H CA 1.014 56.134 56.048 -1.547 0.000 1.413 187 H CB 1.259 30.366 29.762 -1.092 0.000 1.405 187 H HN 0.863 nan 8.280 nan 0.000 0.586 188 I N 4.125 124.358 120.570 -0.562 0.000 2.248 188 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 188 I C 1.490 177.558 176.117 -0.082 0.000 1.107 188 I CA 1.479 62.611 61.300 -0.280 0.000 1.373 188 I CB -0.312 37.483 38.000 -0.342 0.000 1.055 188 I HN 0.607 nan 8.210 nan 0.000 0.418 189 D N -0.487 119.982 120.400 0.115 0.000 2.350 189 D HA -0.089 4.551 4.640 -0.000 0.000 0.216 189 D C 2.052 178.297 176.300 -0.092 0.000 0.968 189 D CA 1.501 55.483 54.000 -0.030 0.000 0.894 189 D CB -0.265 40.462 40.800 -0.122 0.000 0.909 189 D HN 0.550 nan 8.370 nan 0.000 0.520 190 T N -2.708 111.788 114.554 -0.096 0.000 3.086 190 T HA 0.447 4.797 4.350 -0.000 0.000 0.250 190 T C 0.775 175.468 174.700 -0.012 0.000 1.074 190 T CA -0.312 61.742 62.100 -0.077 0.000 0.988 190 T CB 0.312 69.123 68.868 -0.095 0.000 0.988 190 T HN 0.020 nan 8.240 nan 0.000 0.530 191 A N 2.057 124.885 122.820 0.013 0.000 2.302 191 A HA 0.694 5.014 4.320 -0.000 0.000 0.285 191 A C -0.168 177.437 177.584 0.035 0.000 1.105 191 A CA -0.519 51.591 52.037 0.122 0.000 0.816 191 A CB 0.455 19.572 19.000 0.195 0.000 1.067 191 A HN 0.740 nan 8.150 nan 0.000 0.489 192 D N -1.610 118.791 120.400 0.002 0.000 2.725 192 D HA 0.467 5.107 4.640 -0.000 0.000 0.292 192 D C 0.404 176.638 176.300 -0.111 0.000 1.288 192 D CA 0.005 53.978 54.000 -0.046 0.000 0.784 192 D CB 0.698 41.471 40.800 -0.045 0.000 1.308 192 D HN 0.538 nan 8.370 nan 0.000 0.429 193 A N 0.207 122.972 122.820 -0.092 0.000 1.917 193 A HA 0.072 4.392 4.320 -0.000 0.000 0.219 193 A C 2.039 179.537 177.584 -0.144 0.000 1.182 193 A CA 2.496 54.466 52.037 -0.112 0.000 0.633 193 A CB -1.616 17.344 19.000 -0.067 0.000 0.819 193 A HN 0.714 nan 8.150 nan 0.000 0.448 194 G N -0.526 108.206 108.800 -0.113 0.000 2.421 194 G HA2 0.074 4.034 3.960 -0.000 0.000 0.216 194 G HA3 0.074 4.034 3.960 -0.000 0.000 0.216 194 G C 0.869 175.681 174.900 -0.148 0.000 1.171 194 G CA 0.925 45.962 45.100 -0.106 0.000 0.775 194 G HN 0.493 nan 8.290 nan 0.000 0.543 198 Q N 0.598 120.331 119.800 -0.112 0.000 2.096 198 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 198 Q C 1.801 177.782 176.000 -0.032 0.000 0.982 198 Q CA 2.459 58.227 55.803 -0.058 0.000 0.850 198 Q CB -0.148 28.560 28.738 -0.050 0.000 0.901 198 Q HN 0.498 nan 8.270 nan 0.000 0.422 199 V N 0.925 120.806 119.914 -0.054 0.000 2.295 199 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 199 V C 2.233 178.356 176.094 0.047 0.000 1.049 199 V CA 2.110 64.429 62.300 0.031 0.000 1.024 199 V CB -0.593 31.293 31.823 0.104 0.000 0.648 199 V HN 0.440 nan 8.190 nan 0.000 0.447 200 Q N -0.282 119.521 119.800 0.004 0.000 2.167 200 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 200 Q C 2.341 178.358 176.000 0.028 0.000 0.970 200 Q CA 1.473 57.295 55.803 0.032 0.000 0.855 200 Q CB -0.358 28.387 28.738 0.011 0.000 0.911 200 Q HN 0.676 nan 8.270 nan 0.000 0.438 201 A N 0.916 123.741 122.820 0.008 0.000 2.067 201 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 201 A C 2.081 179.682 177.584 0.028 0.000 1.158 201 A CA 1.317 53.361 52.037 0.012 0.000 0.661 201 A CB -0.333 18.667 19.000 -0.000 0.000 0.801 201 A HN 0.345 nan 8.150 nan 0.000 0.452 202 A N -1.840 121.004 122.820 0.040 0.000 2.251 202 A HA 0.424 4.744 4.320 -0.000 0.000 0.209 202 A C 1.717 179.344 177.584 0.073 0.000 1.187 202 A CA 1.119 53.189 52.037 0.055 0.000 0.823 202 A CB -0.840 18.199 19.000 0.064 0.000 0.846 202 A HN 1.791 nan 8.150 nan 0.000 0.486 203 G N -1.428 107.415 108.800 0.072 0.000 2.176 203 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.253 203 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.253 203 G C 0.046 175.016 174.900 0.117 0.000 0.979 203 G CA 0.277 45.428 45.100 0.085 0.000 0.641 203 G HN 0.431 nan 8.290 nan 0.000 0.530 204 L N 0.860 122.160 121.223 0.129 0.000 2.343 204 L HA 0.524 4.864 4.340 -0.000 0.000 0.275 204 L C 0.024 176.994 176.870 0.167 0.000 1.056 204 L CA -1.142 53.796 54.840 0.164 0.000 0.804 204 L CB 0.861 43.022 42.059 0.171 0.000 1.203 204 L HN -0.047 nan 8.230 nan 0.000 0.440 205 D N 0.986 121.490 120.400 0.174 0.000 2.329 205 D HA 0.302 4.942 4.640 -0.000 0.000 0.246 205 D C -1.006 175.427 176.300 0.222 0.000 1.111 205 D CA 0.228 54.332 54.000 0.172 0.000 0.941 205 D CB 1.466 42.346 40.800 0.135 0.000 1.169 205 D HN 0.166 nan 8.370 nan 0.000 0.441 206 F N 0.412 120.395 119.950 0.054 0.000 2.536 206 F HA 0.568 5.095 4.527 0.000 0.000 0.322 206 F C -0.010 175.816 175.800 0.043 0.000 1.144 206 F CA -0.278 57.747 58.000 0.042 0.000 0.924 206 F CB 1.468 40.484 39.000 0.027 0.000 1.181 206 F HN 0.293 nan 8.300 nan 0.000 0.438 207 G N 3.110 111.593 108.800 -0.529 0.000 2.949 207 G HA2 0.652 4.612 3.960 -0.000 0.000 0.285 207 G HA3 0.652 4.612 3.960 -0.000 0.000 0.285 207 G C -1.887 172.691 174.900 -0.536 0.000 1.395 207 G CA -0.799 44.068 45.100 -0.389 0.000 0.901 207 G HN 0.818 nan 8.290 nan 0.000 0.519 208 C N -0.578 118.582 119.300 -0.232 0.000 3.044 208 C HA 0.945 5.405 4.460 -0.000 0.000 0.315 208 C C -1.057 173.916 174.990 -0.029 0.000 1.320 208 C CA -0.746 58.123 59.018 -0.250 0.000 1.582 208 C CB 1.481 29.056 27.740 -0.275 0.000 2.039 208 C HN 0.847 nan 8.230 nan 0.000 0.466 209 W N -1.653 119.509 121.300 -0.229 0.000 3.047 209 W HA 0.588 5.249 4.660 0.000 0.000 0.341 209 W C 0.133 176.350 176.519 -0.503 0.000 1.225 209 W CA -0.665 56.516 57.345 -0.273 0.000 1.150 209 W CB 0.512 29.837 29.460 -0.225 0.000 1.470 209 W HN 1.568 nan 8.180 nan 0.000 0.578 210 A N -0.220 122.388 122.820 -0.353 0.000 2.969 210 A HA 0.043 4.363 4.320 -0.000 0.000 0.252 210 A C 0.254 177.165 177.584 -1.122 0.000 1.377 210 A CA 1.038 52.538 52.037 -0.894 0.000 0.859 210 A CB -1.969 16.474 19.000 -0.928 0.000 1.077 210 A HN 1.872 nan 8.150 nan 0.000 0.671 211 A N 0.315 122.702 122.820 -0.721 0.000 2.923 211 A HA 0.579 4.899 4.320 -0.000 0.000 0.306 211 A C 0.792 178.208 177.584 -0.281 0.000 1.542 211 A CA 0.189 51.947 52.037 -0.464 0.000 1.225 211 A CB -0.406 18.349 19.000 -0.409 0.000 1.147 211 A HN 0.614 nan 8.150 nan 0.000 0.542 212 H N 0.749 119.772 119.070 -0.079 0.000 2.654 212 H HA 0.075 4.631 4.556 -0.000 0.000 0.264 212 H C 1.084 176.389 175.328 -0.038 0.000 0.954 212 H CA 1.214 57.240 56.048 -0.036 0.000 1.199 212 H CB 0.270 30.014 29.762 -0.031 0.000 1.446 212 H HN 0.656 nan 8.280 nan 0.000 0.516 213 T N -2.014 112.558 114.554 0.031 0.000 2.952 213 T HA 0.254 4.604 4.350 -0.000 0.000 0.286 213 T C -1.903 172.775 174.700 -0.036 0.000 1.024 213 T CA -2.161 59.940 62.100 0.000 0.000 1.029 213 T CB 2.739 71.602 68.868 -0.009 0.000 1.094 213 T HN -0.259 nan 8.240 nan 0.000 0.515 214 P HA -0.141 nan 4.420 nan 0.000 0.215 214 P C 1.908 179.175 177.300 -0.056 0.000 1.153 214 P CA 1.597 64.677 63.100 -0.032 0.000 0.853 214 P CB -0.133 31.558 31.700 -0.015 0.000 0.788 215 S N -0.777 114.891 115.700 -0.053 0.000 2.368 215 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 215 S C 2.060 176.597 174.600 -0.104 0.000 1.030 215 S CA 1.034 59.197 58.200 -0.062 0.000 0.999 215 S CB -1.318 61.853 63.200 -0.047 0.000 0.844 215 S HN 0.209 nan 8.310 nan 0.000 0.459 216 Q N 0.839 120.562 119.800 -0.128 0.000 2.046 216 Q HA 0.072 4.412 4.340 -0.000 0.000 0.200 216 Q C 2.293 178.100 176.000 -0.322 0.000 0.975 216 Q CA 1.550 57.233 55.803 -0.199 0.000 0.836 216 Q CB -0.448 28.167 28.738 -0.205 0.000 0.896 216 Q HN 0.586 nan 8.270 nan 0.000 0.428 217 I N 0.231 120.603 120.570 -0.330 0.000 2.163 217 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 217 I C 2.188 178.071 176.117 -0.390 0.000 1.085 217 I CA 1.295 62.297 61.300 -0.497 0.000 1.347 217 I CB -0.378 37.475 38.000 -0.244 0.000 1.044 217 I HN 0.205 nan 8.210 nan 0.000 0.408 218 T N 0.353 114.789 114.554 -0.197 0.000 2.867 218 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 218 T C 1.903 176.527 174.700 -0.127 0.000 1.057 218 T CA 1.312 63.346 62.100 -0.110 0.000 1.136 218 T CB -0.162 68.692 68.868 -0.024 0.000 0.874 218 T HN 0.325 nan 8.240 nan 0.000 0.466 219 K N 1.195 121.505 120.400 -0.151 0.000 2.026 219 K HA -0.043 4.277 4.320 -0.000 0.000 0.208 219 K C 2.525 179.034 176.600 -0.152 0.000 1.048 219 K CA 1.269 57.483 56.287 -0.122 0.000 0.929 219 K CB -0.347 32.082 32.500 -0.119 0.000 0.713 219 K HN 0.256 nan 8.250 nan 0.000 0.439 220 A N 1.524 124.180 122.820 -0.274 0.000 1.883 220 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 220 A C 2.170 179.648 177.584 -0.176 0.000 1.186 220 A CA 1.595 53.464 52.037 -0.280 0.000 0.624 220 A CB -0.706 17.875 19.000 -0.699 0.000 0.822 220 A HN 0.346 nan 8.150 nan 0.000 0.444 221 L N -0.677 120.386 121.223 -0.268 0.000 2.056 221 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 221 L C 2.165 178.825 176.870 -0.350 0.000 1.078 221 L CA 1.443 56.059 54.840 -0.373 0.000 0.749 221 L CB -0.707 40.963 42.059 -0.648 0.000 0.901 221 L HN 0.274 nan 8.230 nan 0.000 0.433 222 D N 0.225 120.542 120.400 -0.137 0.000 2.117 222 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 222 D C 2.379 178.703 176.300 0.041 0.000 0.987 222 D CA 1.198 55.247 54.000 0.083 0.000 0.829 222 D CB -0.155 40.697 40.800 0.085 0.000 0.961 222 D HN 0.253 nan 8.370 nan 0.000 0.460 223 L N -0.371 120.854 121.223 0.003 0.000 2.201 223 L HA 0.002 4.342 4.340 -0.000 0.000 0.212 223 L C 1.402 178.301 176.870 0.048 0.000 1.105 223 L CA 0.820 55.675 54.840 0.025 0.000 0.775 223 L CB -0.382 41.702 42.059 0.042 0.000 0.913 223 L HN 0.183 nan 8.230 nan 0.000 0.440 224 G N 0.692 109.518 108.800 0.043 0.000 2.212 224 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.255 224 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.255 224 G C 0.277 175.239 174.900 0.104 0.000 1.062 224 G CA 0.193 45.331 45.100 0.064 0.000 0.815 224 G HN 0.276 nan 8.290 nan 0.000 0.497 225 V N -2.149 117.846 119.914 0.136 0.000 3.096 225 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 225 V C 1.834 178.015 176.094 0.146 0.000 1.088 225 V CA 0.880 63.298 62.300 0.197 0.000 1.129 225 V CB 1.228 33.168 31.823 0.195 0.000 1.014 225 V HN 0.386 nan 8.190 nan 0.000 0.486 226 K N 1.745 122.222 120.400 0.127 0.000 2.057 226 K HA 0.056 4.376 4.320 -0.000 0.000 0.207 226 K C 0.386 177.017 176.600 0.052 0.000 1.049 226 K CA 1.876 58.213 56.287 0.083 0.000 0.931 226 K CB 0.176 32.720 32.500 0.073 0.000 0.714 226 K HN 0.713 nan 8.250 nan 0.000 0.440 227 V N -0.154 119.789 119.914 0.047 0.000 3.167 227 V HA 0.452 4.572 4.120 -0.000 0.000 0.293 227 V C -2.088 174.048 176.094 0.072 0.000 1.379 227 V CA -0.961 61.333 62.300 -0.010 0.000 1.019 227 V CB 1.715 33.512 31.823 -0.043 0.000 1.115 227 V HN 0.251 nan 8.190 nan 0.000 0.442 228 F N 1.775 121.704 119.950 -0.036 0.000 2.601 228 F HA 0.874 5.401 4.527 -0.000 0.000 0.309 228 F C -0.162 175.631 175.800 -0.012 0.000 1.089 228 F CA -0.324 57.645 58.000 -0.052 0.000 0.940 228 F CB 1.522 40.467 39.000 -0.091 0.000 1.273 228 F HN 0.629 nan 8.300 nan 0.000 0.450 229 T N -0.433 114.218 114.554 0.163 0.000 2.909 229 T HA 0.622 4.972 4.350 -0.000 0.000 0.286 229 T C -0.455 174.380 174.700 0.225 0.000 1.002 229 T CA -0.437 61.744 62.100 0.135 0.000 1.074 229 T CB 1.602 70.556 68.868 0.143 0.000 0.984 229 T HN 1.014 nan 8.240 nan 0.000 0.495 230 T N 0.621 115.335 114.554 0.266 0.000 2.993 230 T HA 0.318 4.668 4.350 -0.000 0.000 0.312 230 T C -0.235 174.679 174.700 0.357 0.000 1.115 230 T CA -0.688 61.629 62.100 0.362 0.000 1.027 230 T CB 1.588 70.692 68.868 0.393 0.000 1.116 230 T HN 0.567 nan 8.240 nan 0.000 0.464 231 D N 2.596 123.231 120.400 0.391 0.000 2.363 231 D HA 0.123 4.763 4.640 -0.000 0.000 0.226 231 D C 0.664 176.979 176.300 0.024 0.000 1.020 231 D CA 0.571 54.609 54.000 0.063 0.000 0.892 231 D CB 0.329 40.915 40.800 -0.357 0.000 0.900 231 D HN 0.389 nan 8.370 nan 0.000 0.531 232 R N 0.691 121.251 120.500 0.100 0.000 2.748 232 R HA 0.155 4.495 4.340 -0.000 0.000 0.283 232 R C -1.837 174.517 176.300 0.089 0.000 1.507 232 R CA -1.107 55.017 56.100 0.041 0.000 1.666 232 R CB 1.530 31.849 30.300 0.031 0.000 1.237 232 R HN 0.005 nan 8.270 nan 0.000 0.633 233 P HA -0.156 nan 4.420 nan 0.000 0.216 233 P C 0.959 178.321 177.300 0.103 0.000 1.150 233 P CA 1.399 64.569 63.100 0.117 0.000 0.837 233 P CB 0.341 32.121 31.700 0.134 0.000 0.786 234 T N 0.761 115.364 114.554 0.082 0.000 2.708 234 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 234 T C 1.842 176.581 174.700 0.064 0.000 1.037 234 T CA 1.129 63.273 62.100 0.073 0.000 1.146 234 T CB -0.876 68.022 68.868 0.051 0.000 0.865 234 T HN 0.018 nan 8.240 nan 0.000 0.435 235 L N 1.438 122.692 121.223 0.052 0.000 2.046 235 L HA 0.117 4.457 4.340 -0.000 0.000 0.208 235 L C 2.583 179.506 176.870 0.090 0.000 1.077 235 L CA 1.837 56.711 54.840 0.056 0.000 0.747 235 L CB -1.028 41.054 42.059 0.037 0.000 0.896 235 L HN 0.212 nan 8.230 nan 0.000 0.432 236 A N -0.194 122.705 122.820 0.132 0.000 1.902 236 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 236 A C 2.281 179.965 177.584 0.167 0.000 1.181 236 A CA 2.123 54.285 52.037 0.209 0.000 0.623 236 A CB -0.899 18.297 19.000 0.327 0.000 0.818 236 A HN 0.517 nan 8.150 nan 0.000 0.443 237 I N -0.293 120.348 120.570 0.119 0.000 2.179 237 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 237 I C 3.003 179.174 176.117 0.091 0.000 1.088 237 I CA 1.107 62.465 61.300 0.096 0.000 1.357 237 I CB -0.361 37.689 38.000 0.084 0.000 1.051 237 I HN 0.374 nan 8.210 nan 0.000 0.409 238 A N 0.889 123.759 122.820 0.082 0.000 1.877 238 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 238 A C 2.301 179.932 177.584 0.078 0.000 1.186 238 A CA 1.496 53.575 52.037 0.069 0.000 0.620 238 A CB -0.934 18.099 19.000 0.056 0.000 0.822 238 A HN 0.382 nan 8.150 nan 0.000 0.443 239 L N -1.225 120.050 121.223 0.087 0.000 2.083 239 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 239 L C 2.827 179.774 176.870 0.128 0.000 1.083 239 L CA 1.726 56.623 54.840 0.095 0.000 0.752 239 L CB -0.418 41.687 42.059 0.078 0.000 0.899 239 L HN 0.484 nan 8.230 nan 0.000 0.433 240 R N -0.429 120.150 120.500 0.131 0.000 2.075 240 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 240 R C 2.236 178.620 176.300 0.140 0.000 1.126 240 R CA 1.840 58.024 56.100 0.139 0.000 0.963 240 R CB -0.219 30.158 30.300 0.129 0.000 0.858 240 R HN 0.203 nan 8.270 nan 0.000 0.435 241 T N 0.835 115.453 114.554 0.106 0.000 2.684 241 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 241 T C 1.547 176.298 174.700 0.085 0.000 1.036 241 T CA 1.792 63.944 62.100 0.086 0.000 1.148 241 T CB -0.229 68.678 68.868 0.066 0.000 0.863 241 T HN 0.459 nan 8.240 nan 0.000 0.436 242 E N 0.030 120.282 120.200 0.087 0.000 2.077 242 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 242 E C 2.165 178.813 176.600 0.079 0.000 0.989 242 E CA 1.018 57.460 56.400 0.070 0.000 0.800 242 E CB -0.187 29.552 29.700 0.065 0.000 0.746 242 E HN 0.580 nan 8.360 nan 0.000 0.452 243 H N 0.846 119.935 119.070 0.033 0.000 2.353 243 H HA -0.034 4.522 4.556 0.000 0.000 0.300 243 H C 0.820 176.167 175.328 0.031 0.000 1.090 243 H CA 1.153 57.220 56.048 0.031 0.000 1.327 243 H CB 0.189 29.976 29.762 0.042 0.000 1.383 243 H HN 0.045 nan 8.280 nan 0.000 0.508 247 A N 1.536 124.297 122.820 -0.099 0.000 1.968 247 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 247 A C 2.594 180.167 177.584 -0.019 0.000 1.169 247 A CA 2.839 54.840 52.037 -0.060 0.000 0.638 247 A CB -0.525 18.467 19.000 -0.014 0.000 0.812 247 A HN 1.163 nan 8.150 nan 0.000 0.446 248 S N -0.350 115.345 115.700 -0.009 0.000 2.406 248 S HA 0.248 4.718 4.470 -0.000 0.000 0.228 248 S C 1.245 175.841 174.600 -0.006 0.000 1.020 248 S CA 0.572 58.772 58.200 -0.000 0.000 0.965 248 S CB -1.574 61.630 63.200 0.006 0.000 0.798 248 S HN 1.009 nan 8.310 nan 0.000 0.488 249 V N 0.000 119.906 119.914 -0.014 0.000 2.409 249 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 249 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 249 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 249 V HN 0.000 nan 8.190 nan 0.000 0.556