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 1vq6_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.325 177.584 -0.432 0.000 1.274 1 A CA 0.000 51.724 52.037 -0.521 0.000 0.836 1 A CB 0.000 18.451 19.000 -0.914 0.000 0.831 2 T N 0.172 114.375 114.554 -0.586 0.000 2.851 2 T HA 0.438 4.788 4.350 0.000 0.000 0.262 2 T C 0.940 175.600 174.700 -0.067 0.000 1.043 2 T CA 1.639 63.603 62.100 -0.226 0.000 1.140 2 T CB -0.040 68.760 68.868 -0.113 0.000 0.872 2 T HN 1.371 nan 8.240 nan 0.000 0.446 3 G N 0.042 108.850 108.800 0.015 0.000 2.663 3 G HA2 0.470 4.430 3.960 0.000 0.000 0.299 3 G HA3 0.470 4.430 3.960 0.000 0.000 0.299 3 G C -2.413 172.534 174.900 0.080 0.000 1.372 3 G CA -0.860 44.267 45.100 0.045 0.000 0.781 3 G HN -0.185 nan 8.290 nan 0.000 0.491 4 P HA -0.002 nan 4.420 nan 0.000 0.220 4 P C 1.541 178.878 177.300 0.061 0.000 1.148 4 P CA 0.687 63.817 63.100 0.050 0.000 0.803 4 P CB 0.302 32.020 31.700 0.030 0.000 0.782 5 R N -2.038 118.505 120.500 0.071 0.000 2.276 5 R HA 0.033 4.373 4.340 0.000 0.000 0.196 5 R C 0.463 176.803 176.300 0.067 0.000 0.961 5 R CA -0.263 55.869 56.100 0.054 0.000 1.024 5 R CB -0.309 30.015 30.300 0.041 0.000 0.940 5 R HN 0.118 nan 8.270 nan 0.000 0.480 6 Y N 1.651 121.948 120.300 -0.005 0.000 2.597 6 Y HA -0.031 4.519 4.550 0.000 0.000 0.336 6 Y C -0.253 175.642 175.900 -0.008 0.000 1.216 6 Y CA 0.311 58.408 58.100 -0.005 0.000 1.463 6 Y CB 0.561 39.018 38.460 -0.005 0.000 1.303 6 Y HN -0.220 nan 8.280 nan 0.000 0.576 7 K N 4.552 124.589 120.400 -0.605 0.000 2.339 7 K HA 0.482 4.802 4.320 0.000 0.000 0.264 7 K C -2.074 174.324 176.600 -0.337 0.000 0.986 7 K CA -0.536 55.544 56.287 -0.345 0.000 0.866 7 K CB 0.782 33.111 32.500 -0.285 0.000 1.103 7 K HN 0.419 nan 8.250 nan 0.000 0.441 8 V N 7.270 127.159 119.914 -0.041 0.000 2.383 8 V HA 0.370 4.490 4.120 0.000 0.000 0.275 8 V C -1.891 174.198 176.094 -0.008 0.000 1.036 8 V CA -1.824 60.512 62.300 0.061 0.000 0.889 8 V CB 0.953 32.854 31.823 0.129 0.000 0.985 8 V HN 0.824 nan 8.190 nan 0.000 0.459 9 P HA 0.097 nan 4.420 nan 0.000 0.269 9 P C 0.124 177.400 177.300 -0.040 0.000 1.211 9 P CA -0.059 63.022 63.100 -0.033 0.000 0.781 9 P CB 0.361 32.060 31.700 -0.002 0.000 0.877 10 M N 1.410 120.951 119.600 -0.097 0.000 2.252 10 M HA 0.007 4.487 4.480 0.000 0.000 0.333 10 M C 2.018 178.309 176.300 -0.015 0.000 1.111 10 M CA 0.430 55.663 55.300 -0.113 0.000 1.140 10 M CB 0.209 32.620 32.600 -0.314 0.000 1.538 10 M HN 0.397 nan 8.290 nan 0.000 0.448 11 R N 1.828 122.337 120.500 0.014 0.000 2.113 11 R HA -0.181 4.159 4.340 0.000 0.000 0.244 11 R C 1.571 177.921 176.300 0.083 0.000 1.142 11 R CA 1.974 58.102 56.100 0.046 0.000 0.953 11 R CB -0.035 30.291 30.300 0.044 0.000 0.860 11 R HN 0.598 nan 8.270 nan 0.000 0.438 12 R N -0.289 120.298 120.500 0.146 0.000 2.339 12 R HA -0.081 4.259 4.340 0.000 0.000 0.199 12 R C 1.840 178.265 176.300 0.207 0.000 1.018 12 R CA 0.575 56.784 56.100 0.182 0.000 1.036 12 R CB 0.030 30.463 30.300 0.221 0.000 0.899 12 R HN 0.087 nan 8.270 nan 0.000 0.473 13 R N 0.632 121.239 120.500 0.178 0.000 2.195 13 R HA 0.088 4.428 4.340 0.000 0.000 0.197 13 R C 1.720 178.070 176.300 0.083 0.000 0.990 13 R CA 0.803 56.989 56.100 0.144 0.000 1.048 13 R CB 0.166 30.527 30.300 0.101 0.000 0.997 13 R HN 0.006 nan 8.270 nan 0.000 0.502 14 R N 0.326 120.866 120.500 0.066 0.000 2.066 14 R HA -0.019 4.321 4.340 0.000 0.000 0.232 14 R C 1.831 178.161 176.300 0.050 0.000 1.131 14 R CA 1.746 57.878 56.100 0.053 0.000 0.955 14 R CB -0.313 30.016 30.300 0.048 0.000 0.851 14 R HN 0.289 nan 8.270 nan 0.000 0.432 15 E N 0.586 120.818 120.200 0.053 0.000 2.401 15 E HA -0.059 4.292 4.350 0.000 0.000 0.199 15 E C 0.312 176.936 176.600 0.040 0.000 1.023 15 E CA 0.489 56.915 56.400 0.043 0.000 0.859 15 E CB 0.036 29.762 29.700 0.043 0.000 0.780 15 E HN 0.412 nan 8.360 nan 0.000 0.523 16 A N 0.915 123.765 122.820 0.050 0.000 2.687 16 A HA -0.299 4.021 4.320 0.000 0.000 0.299 16 A C 0.997 178.598 177.584 0.027 0.000 1.497 16 A CA 1.318 53.381 52.037 0.042 0.000 0.751 16 A CB -1.691 17.328 19.000 0.032 0.000 1.048 16 A HN 0.395 nan 8.150 nan 0.000 0.464 17 R N -1.290 119.225 120.500 0.026 0.000 2.412 17 R HA 0.156 4.496 4.340 0.000 0.000 0.212 17 R C -0.035 176.245 176.300 -0.035 0.000 0.878 17 R CA 0.826 56.925 56.100 -0.002 0.000 1.022 17 R CB 0.541 30.841 30.300 0.000 0.000 1.265 17 R HN 0.441 nan 8.270 nan 0.000 0.620 18 T N 1.180 115.710 114.554 -0.041 0.000 2.824 18 T HA 0.124 4.474 4.350 0.000 0.000 0.282 18 T C -1.251 173.381 174.700 -0.115 0.000 0.993 18 T CA -0.604 61.397 62.100 -0.166 0.000 0.967 18 T CB 2.336 70.956 68.868 -0.414 0.000 0.960 18 T HN -0.064 nan 8.240 nan 0.000 0.441 19 D N 2.271 122.601 120.400 -0.117 0.000 2.500 19 D HA 0.135 4.775 4.640 0.000 0.000 0.219 19 D C 0.319 176.599 176.300 -0.032 0.000 1.137 19 D CA -0.463 53.535 54.000 -0.003 0.000 0.946 19 D CB 0.242 41.050 40.800 0.014 0.000 1.022 19 D HN 0.511 nan 8.370 nan 0.000 0.518 20 Y N 1.469 121.767 120.300 -0.003 0.000 2.384 20 Y HA -0.187 4.363 4.550 0.000 0.000 0.289 20 Y C 2.338 178.179 175.900 -0.098 0.000 1.152 20 Y CA 1.066 59.130 58.100 -0.061 0.000 1.258 20 Y CB -0.036 38.360 38.460 -0.107 0.000 0.979 20 Y HN 0.593 nan 8.280 nan 0.000 0.549 21 H N -0.686 118.461 119.070 0.129 0.000 2.395 21 H HA -0.140 4.416 4.556 0.000 0.000 0.299 21 H C 2.092 177.444 175.328 0.039 0.000 1.070 21 H CA 1.637 57.729 56.048 0.074 0.000 1.356 21 H CB -0.025 29.769 29.762 0.053 0.000 1.401 21 H HN 0.450 nan 8.280 nan 0.000 0.524 22 Q N 0.885 120.762 119.800 0.129 0.000 2.187 22 Q HA -0.121 4.220 4.340 0.000 0.000 0.199 22 Q C 2.355 178.365 176.000 0.016 0.000 0.957 22 Q CA 0.684 56.523 55.803 0.060 0.000 0.857 22 Q CB 0.216 28.974 28.738 0.033 0.000 0.929 22 Q HN 0.112 nan 8.270 nan 0.000 0.453 23 R N 0.286 120.773 120.500 -0.021 0.000 2.117 23 R HA -0.182 4.158 4.340 0.000 0.000 0.243 23 R C 2.062 178.353 176.300 -0.016 0.000 1.143 23 R CA 1.317 57.380 56.100 -0.062 0.000 0.968 23 R CB -0.533 29.670 30.300 -0.162 0.000 0.863 23 R HN 0.344 nan 8.270 nan 0.000 0.444 24 L N 0.328 121.559 121.223 0.012 0.000 2.023 24 L HA 0.028 4.369 4.340 0.000 0.000 0.205 24 L C 1.990 178.874 176.870 0.024 0.000 1.073 24 L CA 1.787 56.639 54.840 0.020 0.000 0.745 24 L CB -0.542 41.530 42.059 0.022 0.000 0.900 24 L HN 0.056 nan 8.230 nan 0.000 0.435 25 R N -1.117 119.405 120.500 0.035 0.000 2.120 25 R HA -0.146 4.194 4.340 0.000 0.000 0.234 25 R C 2.038 178.350 176.300 0.020 0.000 1.123 25 R CA 1.200 57.320 56.100 0.032 0.000 0.975 25 R CB -0.534 29.790 30.300 0.041 0.000 0.866 25 R HN 0.252 nan 8.270 nan 0.000 0.446 26 L N 0.358 121.589 121.223 0.013 0.000 2.005 26 L HA -0.082 4.258 4.340 0.000 0.000 0.207 26 L C 1.903 178.774 176.870 0.002 0.000 1.072 26 L CA 1.651 56.493 54.840 0.005 0.000 0.744 26 L CB -0.722 41.332 42.059 -0.007 0.000 0.895 26 L HN 0.190 nan 8.230 nan 0.000 0.433 27 L N -0.860 120.363 121.223 -0.001 0.000 2.187 27 L HA -0.267 4.073 4.340 0.000 0.000 0.213 27 L C 2.429 179.302 176.870 0.004 0.000 1.100 27 L CA 1.007 55.847 54.840 -0.000 0.000 0.765 27 L CB -0.561 41.498 42.059 0.001 0.000 0.904 27 L HN 0.313 nan 8.230 nan 0.000 0.437 28 K N 0.077 120.482 120.400 0.008 0.000 2.152 28 K HA -0.186 4.134 4.320 0.000 0.000 0.206 28 K C 2.332 178.937 176.600 0.007 0.000 1.048 28 K CA 1.702 57.995 56.287 0.009 0.000 0.933 28 K CB -0.211 32.296 32.500 0.013 0.000 0.721 28 K HN 0.433 nan 8.250 nan 0.000 0.447 29 S N -0.366 115.338 115.700 0.007 0.000 2.400 29 S HA -0.125 4.345 4.470 0.000 0.000 0.232 29 S C 1.753 176.356 174.600 0.004 0.000 1.025 29 S CA 1.289 59.493 58.200 0.006 0.000 0.993 29 S CB -0.521 62.683 63.200 0.007 0.000 0.808 29 S HN 0.506 nan 8.310 nan 0.000 0.478 30 G N 0.804 109.606 108.800 0.003 0.000 2.199 30 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 30 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 30 G C 0.031 174.931 174.900 0.001 0.000 0.982 30 G CA 0.447 45.548 45.100 0.002 0.000 0.632 30 G HN 0.666 nan 8.290 nan 0.000 0.529 31 K N 0.790 121.190 120.400 0.001 0.000 2.090 31 K HA 0.539 4.859 4.320 0.000 0.000 0.249 31 K C -2.467 174.131 176.600 -0.003 0.000 0.995 31 K CA -1.951 54.336 56.287 0.000 0.000 0.914 31 K CB 0.931 33.433 32.500 0.003 0.000 1.057 31 K HN -0.003 nan 8.250 nan 0.000 0.462 32 P HA 0.104 nan 4.420 nan 0.000 0.272 32 P C -0.895 176.399 177.300 -0.010 0.000 1.223 32 P CA -0.130 62.965 63.100 -0.008 0.000 0.784 32 P CB 0.582 32.276 31.700 -0.010 0.000 0.923 33 R N 1.394 121.886 120.500 -0.014 0.000 2.404 33 R HA 0.411 4.751 4.340 0.000 0.000 0.291 33 R C -0.486 175.801 176.300 -0.022 0.000 1.025 33 R CA -0.919 55.170 56.100 -0.017 0.000 0.991 33 R CB 0.545 30.831 30.300 -0.024 0.000 1.053 33 R HN 0.345 nan 8.270 nan 0.000 0.479 34 L N 4.389 125.599 121.223 -0.021 0.000 2.353 34 L HA 0.216 4.556 4.340 0.000 0.000 0.269 34 L C -0.840 176.009 176.870 -0.036 0.000 1.085 34 L CA -0.386 54.436 54.840 -0.029 0.000 0.938 34 L CB 1.085 43.128 42.059 -0.026 0.000 1.312 34 L HN 0.298 nan 8.230 nan 0.000 0.429 35 V N 4.861 124.751 119.914 -0.041 0.000 2.450 35 V HA 0.399 4.519 4.120 0.000 0.000 0.281 35 V C 0.880 176.937 176.094 -0.060 0.000 1.019 35 V CA 0.203 62.474 62.300 -0.050 0.000 1.062 35 V CB 0.280 32.074 31.823 -0.048 0.000 0.979 35 V HN 0.876 nan 8.190 nan 0.000 0.477 36 A N 7.639 130.417 122.820 -0.069 0.000 2.267 36 A HA 0.826 5.147 4.320 0.000 0.000 0.315 36 A C -0.146 177.384 177.584 -0.090 0.000 1.297 36 A CA -0.746 51.241 52.037 -0.083 0.000 0.865 36 A CB 0.491 19.437 19.000 -0.091 0.000 1.165 36 A HN 0.650 nan 8.150 nan 0.000 0.513 37 R N 1.710 122.155 120.500 -0.091 0.000 2.807 37 R HA 0.598 4.938 4.340 0.000 0.000 0.276 37 R C -0.759 175.487 176.300 -0.091 0.000 0.979 37 R CA -0.511 55.538 56.100 -0.085 0.000 0.928 37 R CB 2.005 32.261 30.300 -0.073 0.000 1.191 37 R HN 0.795 nan 8.270 nan 0.000 0.471 38 K N 0.032 120.388 120.400 -0.074 0.000 2.295 38 K HA 0.617 4.937 4.320 0.000 0.000 0.239 38 K C -0.382 176.196 176.600 -0.038 0.000 0.991 38 K CA -0.696 55.554 56.287 -0.062 0.000 0.845 38 K CB 2.238 34.703 32.500 -0.057 0.000 1.197 38 K HN 0.462 nan 8.250 nan 0.000 0.441 39 S N -0.468 115.220 115.700 -0.019 0.000 2.618 39 S HA 0.238 4.709 4.470 0.000 0.000 0.277 39 S C 0.158 174.755 174.600 -0.004 0.000 1.138 39 S CA -0.742 57.465 58.200 0.011 0.000 0.844 39 S CB 1.180 64.423 63.200 0.072 0.000 1.127 39 S HN 0.638 nan 8.310 nan 0.000 0.474 40 N N 1.357 120.054 118.700 -0.005 0.000 2.223 40 N HA -0.014 4.726 4.740 0.000 0.000 0.185 40 N C 0.952 176.428 175.510 -0.057 0.000 1.016 40 N CA 1.263 54.299 53.050 -0.023 0.000 0.863 40 N CB -0.073 38.404 38.487 -0.016 0.000 0.983 40 N HN 0.552 nan 8.380 nan 0.000 0.429 41 K N -1.182 119.161 120.400 -0.095 0.000 2.399 41 K HA 0.138 4.458 4.320 0.000 0.000 0.196 41 K C 0.167 176.533 176.600 -0.390 0.000 1.103 41 K CA 0.207 56.342 56.287 -0.254 0.000 0.986 41 K CB 0.718 33.011 32.500 -0.346 0.000 0.952 41 K HN 0.169 nan 8.250 nan 0.000 0.541 42 H N -0.524 118.556 119.070 0.017 0.000 2.855 42 H HA 0.447 5.003 4.556 0.000 0.000 0.363 42 H C -1.002 174.254 175.328 -0.120 0.000 1.185 42 H CA -0.799 55.240 56.048 -0.016 0.000 1.174 42 H CB 2.168 31.985 29.762 0.091 0.000 1.857 42 H HN -0.302 nan 8.280 nan 0.000 0.565 43 V N 1.542 121.428 119.914 -0.047 0.000 2.623 43 V HA 0.310 4.430 4.120 0.000 0.000 0.304 43 V C -0.198 175.730 176.094 -0.277 0.000 1.054 43 V CA -0.680 61.539 62.300 -0.137 0.000 0.882 43 V CB 2.518 34.292 31.823 -0.082 0.000 1.002 43 V HN 0.634 nan 8.190 nan 0.000 0.424 44 R N 3.753 124.096 120.500 -0.261 0.000 2.711 44 R HA 0.902 5.242 4.340 0.000 0.000 0.284 44 R C -0.848 175.368 176.300 -0.139 0.000 0.968 44 R CA -0.227 55.722 56.100 -0.251 0.000 0.924 44 R CB 2.009 32.162 30.300 -0.244 0.000 1.162 44 R HN 0.828 nan 8.270 nan 0.000 0.465 45 A N 3.616 126.372 122.820 -0.106 0.000 2.414 45 A HA 0.399 4.719 4.320 0.000 0.000 0.286 45 A C -1.461 176.087 177.584 -0.060 0.000 1.073 45 A CA -0.720 51.268 52.037 -0.082 0.000 0.727 45 A CB 1.576 20.523 19.000 -0.089 0.000 1.215 45 A HN 0.748 nan 8.150 nan 0.000 0.430 46 Q N 1.294 121.064 119.800 -0.051 0.000 2.387 46 Q HA 0.640 4.980 4.340 0.000 0.000 0.273 46 Q C -1.219 174.759 176.000 -0.036 0.000 1.089 46 Q CA -0.699 55.082 55.803 -0.037 0.000 0.824 46 Q CB 2.863 31.582 28.738 -0.031 0.000 1.367 46 Q HN 0.667 nan 8.270 nan 0.000 0.443 47 L N 2.558 123.763 121.223 -0.029 0.000 2.301 47 L HA 0.474 4.814 4.340 0.000 0.000 0.278 47 L C -1.045 175.812 176.870 -0.021 0.000 1.022 47 L CA -0.712 54.112 54.840 -0.026 0.000 0.854 47 L CB 1.234 43.278 42.059 -0.025 0.000 1.226 47 L HN 0.387 nan 8.230 nan 0.000 0.429 48 V N 2.001 121.902 119.914 -0.022 0.000 2.532 48 V HA 0.533 4.653 4.120 0.000 0.000 0.295 48 V C 0.252 176.337 176.094 -0.016 0.000 1.041 48 V CA -0.427 61.861 62.300 -0.020 0.000 0.926 48 V CB 1.931 33.739 31.823 -0.024 0.000 0.992 48 V HN 0.700 nan 8.190 nan 0.000 0.457 49 T N 3.404 117.950 114.554 -0.013 0.000 2.907 49 T HA 0.624 4.974 4.350 0.000 0.000 0.292 49 T C -0.997 173.698 174.700 -0.008 0.000 1.043 49 T CA -0.537 61.557 62.100 -0.010 0.000 1.003 49 T CB 1.365 70.229 68.868 -0.007 0.000 1.084 49 T HN 0.377 nan 8.240 nan 0.000 0.483 50 L N 3.126 124.346 121.223 -0.006 0.000 2.380 50 L HA 0.678 5.018 4.340 0.000 0.000 0.273 50 L C 0.740 177.610 176.870 -0.001 0.000 1.138 50 L CA 0.761 55.599 54.840 -0.003 0.000 0.832 50 L CB 0.692 42.751 42.059 -0.001 0.000 1.124 50 L HN 0.865 nan 8.230 nan 0.000 0.454 51 G N 3.410 112.211 108.800 0.001 0.000 2.642 51 G HA2 0.538 4.498 3.960 0.000 0.000 0.293 51 G HA3 0.538 4.498 3.960 0.000 0.000 0.293 51 G C -2.238 172.664 174.900 0.004 0.000 1.341 51 G CA -0.827 44.274 45.100 0.002 0.000 0.916 51 G HN 0.485 nan 8.290 nan 0.000 0.474 52 P HA -0.064 nan 4.420 nan 0.000 0.217 52 P C 0.831 178.135 177.300 0.006 0.000 1.148 52 P CA 1.056 64.159 63.100 0.005 0.000 0.828 52 P CB 0.358 32.060 31.700 0.003 0.000 0.783 53 N N -1.437 117.266 118.700 0.006 0.000 2.238 53 N HA 0.305 5.045 4.740 0.000 0.000 0.235 53 N C 0.571 176.087 175.510 0.010 0.000 1.209 53 N CA 0.540 53.594 53.050 0.008 0.000 0.879 53 N CB 1.573 40.064 38.487 0.007 0.000 1.136 53 N HN 0.121 nan 8.380 nan 0.000 0.517 54 G N 0.112 108.918 108.800 0.010 0.000 2.369 54 G HA2 -0.090 3.870 3.960 0.000 0.000 0.307 54 G HA3 -0.090 3.870 3.960 0.000 0.000 0.307 54 G C -1.940 172.962 174.900 0.004 0.000 1.327 54 G CA -0.894 44.212 45.100 0.010 0.000 0.963 54 G HN -0.056 nan 8.290 nan 0.000 0.590 55 D N 0.617 121.017 120.400 -0.001 0.000 2.372 55 D HA 0.420 5.060 4.640 0.000 0.000 0.243 55 D C -0.440 175.856 176.300 -0.006 0.000 1.121 55 D CA 0.380 54.376 54.000 -0.007 0.000 0.898 55 D CB 1.034 41.825 40.800 -0.015 0.000 1.202 55 D HN 0.286 nan 8.370 nan 0.000 0.428 56 D N 0.572 120.968 120.400 -0.006 0.000 2.278 56 D HA 0.216 4.857 4.640 0.000 0.000 0.245 56 D C -0.357 175.938 176.300 -0.008 0.000 1.052 56 D CA -0.260 53.736 54.000 -0.005 0.000 0.834 56 D CB 1.527 42.325 40.800 -0.004 0.000 1.194 56 D HN 0.023 nan 8.370 nan 0.000 0.481 57 T N 2.642 117.192 114.554 -0.007 0.000 2.743 57 T HA 0.154 4.504 4.350 0.000 0.000 0.293 57 T C 1.283 175.979 174.700 -0.007 0.000 0.945 57 T CA -0.378 61.717 62.100 -0.009 0.000 1.030 57 T CB 0.991 69.854 68.868 -0.008 0.000 0.912 57 T HN 0.082 nan 8.240 nan 0.000 0.483 58 L N 2.799 124.017 121.223 -0.009 0.000 2.416 58 L HA 0.535 4.875 4.340 0.000 0.000 0.216 58 L C 1.010 177.876 176.870 -0.007 0.000 1.098 58 L CA 0.533 55.369 54.840 -0.007 0.000 0.840 58 L CB -0.282 41.772 42.059 -0.008 0.000 0.981 58 L HN 0.812 nan 8.230 nan 0.000 0.462 59 A N -1.750 121.064 122.820 -0.010 0.000 2.583 59 A HA 0.663 4.983 4.320 0.000 0.000 0.298 59 A C -0.564 177.012 177.584 -0.014 0.000 1.055 59 A CA 0.013 52.043 52.037 -0.010 0.000 0.714 59 A CB 0.804 19.795 19.000 -0.015 0.000 1.277 59 A HN 0.008 nan 8.150 nan 0.000 0.406 60 S N 0.079 115.773 115.700 -0.009 0.000 2.671 60 S HA 1.019 5.489 4.470 0.000 0.000 0.277 60 S C -0.550 174.046 174.600 -0.006 0.000 1.165 60 S CA -0.237 57.956 58.200 -0.011 0.000 0.822 60 S CB 1.611 64.810 63.200 -0.001 0.000 1.150 60 S HN 2.603 nan 8.310 nan 0.000 0.479 61 A N 0.930 123.746 122.820 -0.007 0.000 2.513 61 A HA 0.683 5.003 4.320 0.000 0.000 0.296 61 A C -1.551 176.044 177.584 0.018 0.000 1.052 61 A CA -0.506 51.533 52.037 0.003 0.000 0.714 61 A CB 1.129 20.105 19.000 -0.041 0.000 1.279 61 A HN 0.948 nan 8.150 nan 0.000 0.397 62 H N 1.905 120.945 119.070 -0.050 0.000 2.495 62 H HA 0.433 4.989 4.556 0.000 0.000 0.348 62 H C 1.387 176.678 175.328 -0.062 0.000 1.113 62 H CA 0.337 56.343 56.048 -0.070 0.000 1.195 62 H CB 2.285 31.984 29.762 -0.105 0.000 1.521 62 H HN 0.822 nan 8.280 nan 0.000 0.509 63 S N 2.277 118.013 115.700 0.060 0.000 2.440 63 S HA -0.226 4.244 4.470 0.000 0.000 0.240 63 S C 1.872 176.624 174.600 0.253 0.000 1.014 63 S CA 1.511 59.788 58.200 0.130 0.000 0.980 63 S CB -0.311 62.981 63.200 0.153 0.000 0.775 63 S HN 0.625 nan 8.310 nan 0.000 0.499 64 S N 3.046 118.929 115.700 0.306 0.000 2.362 64 S HA -0.126 4.344 4.470 0.000 0.000 0.221 64 S C 1.465 176.116 174.600 0.085 0.000 1.032 64 S CA 0.799 59.048 58.200 0.083 0.000 0.973 64 S CB -0.905 62.074 63.200 -0.369 0.000 0.849 64 S HN 0.789 nan 8.310 nan 0.000 0.465 65 D N 1.028 121.467 120.400 0.065 0.000 2.396 65 D HA 0.030 4.670 4.640 0.000 0.000 0.255 65 D C 1.298 177.730 176.300 0.219 0.000 1.224 65 D CA -0.046 54.019 54.000 0.108 0.000 0.894 65 D CB 0.044 40.899 40.800 0.091 0.000 0.939 65 D HN 0.350 nan 8.370 nan 0.000 0.506 66 L N 0.774 122.115 121.223 0.197 0.000 2.202 66 L HA 0.203 4.543 4.340 0.000 0.000 0.205 66 L C 2.457 179.543 176.870 0.360 0.000 1.083 66 L CA 0.956 55.919 54.840 0.206 0.000 0.790 66 L CB -0.436 41.623 42.059 -0.001 0.000 0.942 66 L HN 0.101 nan 8.230 nan 0.000 0.452 67 A N -0.729 122.281 122.820 0.317 0.000 1.972 67 A HA -0.271 4.049 4.320 0.000 0.000 0.219 67 A C 2.162 179.871 177.584 0.208 0.000 1.169 67 A CA 1.606 53.819 52.037 0.294 0.000 0.635 67 A CB -0.723 18.397 19.000 0.200 0.000 0.810 67 A HN 0.576 nan 8.150 nan 0.000 0.446 68 E N -1.788 118.498 120.200 0.142 0.000 2.492 68 E HA -0.206 4.144 4.350 0.000 0.000 0.204 68 E C 0.304 176.718 176.600 -0.310 0.000 1.073 68 E CA 1.030 57.384 56.400 -0.078 0.000 0.887 68 E CB -0.154 29.470 29.700 -0.126 0.000 0.813 68 E HN 0.810 nan 8.360 nan 0.000 0.562 69 Y N -2.128 118.247 120.300 0.124 0.000 2.563 69 Y HA 0.343 4.893 4.550 0.000 0.000 0.250 69 Y C 1.291 177.302 175.900 0.185 0.000 1.126 69 Y CA 0.122 58.300 58.100 0.131 0.000 1.231 69 Y CB 1.866 40.395 38.460 0.116 0.000 1.288 69 Y HN 0.141 nan 8.280 nan 0.000 0.537 70 G N -1.425 107.571 108.800 0.327 0.000 2.296 70 G HA2 -0.229 3.731 3.960 0.000 0.000 0.188 70 G HA3 -0.229 3.731 3.960 0.000 0.000 0.188 70 G C -0.048 175.148 174.900 0.493 0.000 1.000 70 G CA -0.605 44.703 45.100 0.346 0.000 0.672 70 G HN 0.256 nan 8.290 nan 0.000 0.483 71 W N 2.411 123.846 121.300 0.224 0.000 2.505 71 W HA 0.420 5.080 4.660 0.000 0.000 0.332 71 W C 0.645 177.194 176.519 0.050 0.000 1.434 71 W CA 0.930 58.300 57.345 0.042 0.000 1.320 71 W CB 0.530 29.983 29.460 -0.013 0.000 1.363 71 W HN 0.348 nan 8.180 nan 0.000 0.565 72 E N 4.049 124.005 120.200 -0.407 0.000 2.624 72 E HA 0.288 4.638 4.350 0.000 0.000 0.210 72 E C -0.067 175.912 176.600 -1.035 0.000 0.997 72 E CA -0.049 56.170 56.400 -0.302 0.000 0.999 72 E CB 0.358 30.184 29.700 0.211 0.000 1.040 72 E HN 0.372 nan 8.360 nan 0.000 0.469 73 A N 0.993 122.838 122.820 -1.624 0.000 2.312 73 A HA 0.698 5.019 4.320 0.000 0.000 0.310 73 A C -2.565 174.673 177.584 -0.576 0.000 1.139 73 A CA -1.484 49.640 52.037 -1.520 0.000 0.886 73 A CB 0.408 18.451 19.000 -1.595 0.000 1.350 73 A HN 0.020 nan 8.150 nan 0.000 0.479 74 P HA 0.130 nan 4.420 nan 0.000 0.271 74 P C 0.111 177.509 177.300 0.164 0.000 1.233 74 P CA 0.665 63.674 63.100 -0.152 0.000 0.795 74 P CB 0.298 31.859 31.700 -0.232 0.000 0.936 75 T N -3.535 111.069 114.554 0.084 0.000 3.533 75 T HA 0.528 4.878 4.350 0.000 0.000 0.275 75 T C 0.455 175.182 174.700 0.044 0.000 1.000 75 T CA -0.363 61.827 62.100 0.149 0.000 1.015 75 T CB -0.717 68.313 68.868 0.270 0.000 1.153 75 T HN 0.493 nan 8.240 nan 0.000 0.504 76 G N 1.614 110.423 108.800 0.014 0.000 5.253 76 G HA2 0.389 4.349 3.960 0.000 0.000 0.238 76 G HA3 0.389 4.349 3.960 0.000 0.000 0.238 76 G C -0.396 174.514 174.900 0.017 0.000 0.867 76 G CA -0.732 44.362 45.100 -0.011 0.000 0.717 76 G HN 0.635 nan 8.290 nan 0.000 0.405 77 N N -1.429 117.301 118.700 0.049 0.000 2.966 77 N HA 0.518 5.258 4.740 0.000 0.000 0.314 77 N C 1.431 176.975 175.510 0.058 0.000 1.397 77 N CA -1.030 52.067 53.050 0.078 0.000 0.776 77 N CB 0.616 39.180 38.487 0.129 0.000 1.576 77 N HN -0.235 nan 8.380 nan 0.000 0.592 78 M N -0.787 118.864 119.600 0.085 0.000 2.082 78 M HA -0.033 4.447 4.480 0.000 0.000 0.258 78 M C -0.853 175.429 176.300 -0.031 0.000 1.071 78 M CA 2.000 57.318 55.300 0.030 0.000 1.103 78 M CB -2.472 30.145 32.600 0.027 0.000 1.307 78 M HN 0.475 nan 8.290 nan 0.000 0.409 79 P HA -0.106 nan 4.420 nan 0.000 0.216 79 P C 1.929 179.161 177.300 -0.113 0.000 1.150 79 P CA 1.612 64.540 63.100 -0.286 0.000 0.837 79 P CB -0.095 31.475 31.700 -0.217 0.000 0.786 80 S N -1.003 114.627 115.700 -0.117 0.000 2.348 80 S HA -0.182 4.289 4.470 0.000 0.000 0.221 80 S C 1.947 176.469 174.600 -0.131 0.000 1.033 80 S CA 1.472 59.525 58.200 -0.246 0.000 1.010 80 S CB -1.116 62.042 63.200 -0.070 0.000 0.891 80 S HN 0.061 nan 8.310 nan 0.000 0.442 81 A N 0.684 123.481 122.820 -0.038 0.000 1.841 81 A HA -0.137 4.183 4.320 0.000 0.000 0.216 81 A C 2.008 179.604 177.584 0.020 0.000 1.199 81 A CA 1.988 54.014 52.037 -0.018 0.000 0.621 81 A CB -1.646 17.355 19.000 0.001 0.000 0.835 81 A HN 0.782 nan 8.150 nan 0.000 0.445 82 Y N 0.640 120.932 120.300 -0.014 0.000 2.062 82 Y HA -0.302 4.248 4.550 0.000 0.000 0.276 82 Y C 2.057 177.982 175.900 0.041 0.000 1.189 82 Y CA 2.314 60.453 58.100 0.065 0.000 1.130 82 Y CB -0.391 38.175 38.460 0.177 0.000 0.959 82 Y HN 0.246 nan 8.280 nan 0.000 0.499 83 L N -0.756 120.663 121.223 0.327 0.000 2.042 83 L HA -0.259 4.081 4.340 0.000 0.000 0.210 83 L C 2.353 179.165 176.870 -0.097 0.000 1.076 83 L CA 1.887 56.794 54.840 0.113 0.000 0.749 83 L CB -0.995 41.013 42.059 -0.085 0.000 0.893 83 L HN 0.256 nan 8.230 nan 0.000 0.432 84 T N -0.427 114.055 114.554 -0.120 0.000 2.833 84 T HA -0.101 4.249 4.350 0.000 0.000 0.269 84 T C 1.830 176.451 174.700 -0.133 0.000 1.054 84 T CA 1.195 63.220 62.100 -0.125 0.000 1.135 84 T CB -0.409 68.392 68.868 -0.112 0.000 0.869 84 T HN 0.579 nan 8.240 nan 0.000 0.466 85 G N 1.482 110.185 108.800 -0.162 0.000 2.394 85 G HA2 -0.095 3.865 3.960 0.000 0.000 0.214 85 G HA3 -0.095 3.865 3.960 0.000 0.000 0.214 85 G C 1.485 176.258 174.900 -0.211 0.000 1.176 85 G CA 0.533 45.520 45.100 -0.188 0.000 0.786 85 G HN 0.415 nan 8.290 nan 0.000 0.533 86 L N 0.257 121.314 121.223 -0.277 0.000 2.042 86 L HA 0.028 4.368 4.340 0.000 0.000 0.210 86 L C 2.494 179.274 176.870 -0.151 0.000 1.076 86 L CA 1.539 56.247 54.840 -0.220 0.000 0.749 86 L CB -0.631 41.326 42.059 -0.169 0.000 0.893 86 L HN 0.190 nan 8.230 nan 0.000 0.432 87 L N 0.101 121.230 121.223 -0.156 0.000 1.976 87 L HA -0.080 4.260 4.340 0.000 0.000 0.209 87 L C 2.561 179.361 176.870 -0.115 0.000 1.071 87 L CA 2.266 57.007 54.840 -0.164 0.000 0.746 87 L CB -1.386 40.556 42.059 -0.194 0.000 0.890 87 L HN 0.290 nan 8.230 nan 0.000 0.432 88 A N -0.596 122.164 122.820 -0.100 0.000 1.940 88 A HA -0.118 4.202 4.320 0.000 0.000 0.219 88 A C 2.328 179.869 177.584 -0.071 0.000 1.176 88 A CA 1.690 53.683 52.037 -0.073 0.000 0.631 88 A CB -1.616 17.341 19.000 -0.071 0.000 0.814 88 A HN 0.575 nan 8.150 nan 0.000 0.446 89 G N -0.257 108.488 108.800 -0.091 0.000 2.418 89 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 89 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 89 G C 1.548 176.409 174.900 -0.065 0.000 1.158 89 G CA 1.039 46.089 45.100 -0.082 0.000 0.771 89 G HN 0.447 nan 8.290 nan 0.000 0.545 90 L N -0.354 120.827 121.223 -0.070 0.000 2.056 90 L HA -0.012 4.328 4.340 0.000 0.000 0.207 90 L C 3.179 180.027 176.870 -0.037 0.000 1.078 90 L CA 0.927 55.735 54.840 -0.053 0.000 0.749 90 L CB -0.304 41.717 42.059 -0.064 0.000 0.901 90 L HN 0.140 nan 8.230 nan 0.000 0.433 91 R N -0.079 120.398 120.500 -0.037 0.000 2.081 91 R HA -0.119 4.221 4.340 0.000 0.000 0.235 91 R C 2.464 178.753 176.300 -0.018 0.000 1.131 91 R CA 1.225 57.314 56.100 -0.018 0.000 0.960 91 R CB -0.533 29.759 30.300 -0.013 0.000 0.856 91 R HN 0.344 nan 8.270 nan 0.000 0.436 92 A N 1.230 124.034 122.820 -0.026 0.000 1.865 92 A HA -0.229 4.091 4.320 0.000 0.000 0.217 92 A C 2.104 179.677 177.584 -0.019 0.000 1.191 92 A CA 1.268 53.291 52.037 -0.023 0.000 0.623 92 A CB -0.442 18.539 19.000 -0.031 0.000 0.826 92 A HN 0.221 nan 8.150 nan 0.000 0.444 93 Q N -0.619 119.167 119.800 -0.023 0.000 2.077 93 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 93 Q C 1.991 177.985 176.000 -0.011 0.000 0.989 93 Q CA 1.637 57.430 55.803 -0.018 0.000 0.853 93 Q CB -0.405 28.321 28.738 -0.020 0.000 0.907 93 Q HN 0.643 nan 8.270 nan 0.000 0.418 94 E N 0.098 120.292 120.200 -0.009 0.000 2.160 94 E HA -0.116 4.234 4.350 0.000 0.000 0.195 94 E C 1.592 178.190 176.600 -0.002 0.000 0.991 94 E CA 1.020 57.418 56.400 -0.003 0.000 0.810 94 E CB -0.105 29.596 29.700 0.002 0.000 0.742 94 E HN 0.318 nan 8.360 nan 0.000 0.466 95 A N -0.456 122.361 122.820 -0.004 0.000 2.235 95 A HA 0.221 4.541 4.320 0.000 0.000 0.208 95 A C 1.682 179.264 177.584 -0.004 0.000 1.172 95 A CA 1.227 53.262 52.037 -0.004 0.000 0.786 95 A CB -0.191 18.806 19.000 -0.005 0.000 0.804 95 A HN 0.294 nan 8.150 nan 0.000 0.479 96 G N -1.885 106.912 108.800 -0.005 0.000 2.175 96 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 96 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 96 G C 0.211 175.107 174.900 -0.006 0.000 0.982 96 G CA 0.068 45.165 45.100 -0.005 0.000 0.641 96 G HN 0.758 nan 8.290 nan 0.000 0.527 97 V N 1.089 120.998 119.914 -0.009 0.000 2.572 97 V HA 0.346 4.466 4.120 0.000 0.000 0.291 97 V C 1.196 177.283 176.094 -0.012 0.000 1.039 97 V CA 0.873 63.166 62.300 -0.010 0.000 1.055 97 V CB 1.425 33.240 31.823 -0.013 0.000 0.969 97 V HN 0.454 nan 8.190 nan 0.000 0.482 98 E N 2.783 122.977 120.200 -0.010 0.000 2.421 98 E HA 0.147 4.497 4.350 0.000 0.000 0.209 98 E C 0.235 176.830 176.600 -0.009 0.000 0.871 98 E CA 0.091 56.485 56.400 -0.009 0.000 1.064 98 E CB 1.069 30.765 29.700 -0.006 0.000 1.075 98 E HN 0.931 nan 8.360 nan 0.000 0.513 99 E N 0.343 120.539 120.200 -0.007 0.000 2.429 99 E HA 0.784 5.134 4.350 0.000 0.000 0.276 99 E C -1.166 175.432 176.600 -0.004 0.000 0.953 99 E CA -1.202 55.196 56.400 -0.003 0.000 0.787 99 E CB 2.559 32.261 29.700 0.003 0.000 1.307 99 E HN -0.001 nan 8.360 nan 0.000 0.458 100 A N 0.613 123.433 122.820 0.000 0.000 2.586 100 A HA 0.530 4.850 4.320 0.000 0.000 0.291 100 A C -1.622 175.968 177.584 0.010 0.000 1.062 100 A CA -0.706 51.330 52.037 -0.000 0.000 0.666 100 A CB 1.536 20.530 19.000 -0.010 0.000 1.281 100 A HN 0.341 nan 8.150 nan 0.000 0.421 101 V N 1.189 121.109 119.914 0.009 0.000 2.513 101 V HA 0.492 4.612 4.120 0.000 0.000 0.299 101 V C -0.128 175.977 176.094 0.018 0.000 1.035 101 V CA -0.547 61.766 62.300 0.020 0.000 0.889 101 V CB 1.439 33.272 31.823 0.017 0.000 0.988 101 V HN 0.925 nan 8.190 nan 0.000 0.440 102 L N 4.453 125.698 121.223 0.036 0.000 2.433 102 L HA 0.342 4.682 4.340 0.000 0.000 0.275 102 L C -0.056 176.826 176.870 0.020 0.000 1.128 102 L CA 0.682 55.542 54.840 0.035 0.000 0.875 102 L CB 0.258 42.366 42.059 0.082 0.000 1.171 102 L HN 0.738 nan 8.230 nan 0.000 0.463 103 D N 5.343 125.739 120.400 -0.008 0.000 2.349 103 D HA 0.170 4.810 4.640 0.000 0.000 0.232 103 D C 0.593 176.866 176.300 -0.045 0.000 1.071 103 D CA -0.363 53.623 54.000 -0.024 0.000 0.832 103 D CB 1.074 41.853 40.800 -0.035 0.000 1.086 103 D HN 0.660 nan 8.370 nan 0.000 0.504 104 I N 1.221 121.758 120.570 -0.056 0.000 3.941 104 I HA 0.409 4.580 4.170 0.000 0.000 0.335 104 I C 1.056 177.123 176.117 -0.083 0.000 1.402 104 I CA -0.224 61.020 61.300 -0.093 0.000 1.112 104 I CB 0.048 37.960 38.000 -0.148 0.000 1.043 104 I HN 0.469 nan 8.210 nan 0.000 0.395 105 G N 2.927 111.688 108.800 -0.066 0.000 2.614 105 G HA2 -0.342 3.618 3.960 0.000 0.000 0.303 105 G HA3 -0.342 3.618 3.960 0.000 0.000 0.303 105 G C 0.318 175.186 174.900 -0.053 0.000 1.270 105 G CA 0.570 45.632 45.100 -0.063 0.000 0.988 105 G HN 0.397 nan 8.290 nan 0.000 0.551 106 L N 1.459 122.653 121.223 -0.048 0.000 2.660 106 L HA 0.207 4.547 4.340 0.000 0.000 0.238 106 L C 1.193 178.036 176.870 -0.044 0.000 1.161 106 L CA -0.095 54.723 54.840 -0.036 0.000 0.937 106 L CB -0.788 41.256 42.059 -0.025 0.000 1.122 106 L HN 0.331 nan 8.230 nan 0.000 0.435 107 N N -1.035 117.625 118.700 -0.066 0.000 2.445 107 N HA 0.203 4.943 4.740 0.000 0.000 0.264 107 N C -0.216 175.242 175.510 -0.088 0.000 1.227 107 N CA -0.160 52.839 53.050 -0.085 0.000 0.963 107 N CB 0.893 39.307 38.487 -0.121 0.000 1.188 107 N HN -0.052 nan 8.380 nan 0.000 0.491 108 S N 1.027 116.672 115.700 -0.091 0.000 2.508 108 S HA 0.276 4.746 4.470 0.000 0.000 0.284 108 S C -2.170 172.362 174.600 -0.113 0.000 1.192 108 S CA -1.010 57.148 58.200 -0.070 0.000 1.070 108 S CB 1.453 64.630 63.200 -0.039 0.000 1.004 108 S HN 0.418 nan 8.310 nan 0.000 0.493 109 P HA 0.095 nan 4.420 nan 0.000 0.269 109 P C -0.490 176.950 177.300 0.235 0.000 1.601 109 P CA 0.035 63.175 63.100 0.065 0.000 0.831 109 P CB -0.812 31.015 31.700 0.212 0.000 1.688 110 T N 2.194 116.799 114.554 0.086 0.000 2.888 110 T HA 0.120 4.470 4.350 0.000 0.000 0.301 110 T C -2.227 172.650 174.700 0.295 0.000 1.001 110 T CA -1.033 61.149 62.100 0.137 0.000 1.147 110 T CB -0.250 68.642 68.868 0.040 0.000 0.931 110 T HN 0.032 nan 8.240 nan 0.000 0.541 111 P HA 0.160 nan 4.420 nan 0.000 0.262 111 P C 1.072 178.482 177.300 0.183 0.000 1.182 111 P CA 0.856 64.076 63.100 0.200 0.000 0.761 111 P CB 0.203 31.947 31.700 0.072 0.000 0.795 112 G N 1.761 110.699 108.800 0.229 0.000 2.184 112 G HA2 -0.266 3.694 3.960 0.000 0.000 0.264 112 G HA3 -0.266 3.694 3.960 0.000 0.000 0.264 112 G C 0.553 175.531 174.900 0.129 0.000 0.975 112 G CA 0.227 45.416 45.100 0.148 0.000 0.642 112 G HN 0.566 nan 8.290 nan 0.000 0.536 113 S N -0.535 115.268 115.700 0.171 0.000 2.598 113 S HA 0.300 4.770 4.470 0.000 0.000 0.256 113 S C 1.588 176.185 174.600 -0.004 0.000 1.350 113 S CA 0.475 58.679 58.200 0.007 0.000 0.984 113 S CB 0.863 63.984 63.200 -0.131 0.000 0.930 113 S HN 0.437 nan 8.310 nan 0.000 0.577 114 K N 0.525 120.891 120.400 -0.057 0.000 2.217 114 K HA -0.071 4.249 4.320 0.000 0.000 0.202 114 K C 1.985 178.546 176.600 -0.066 0.000 1.051 114 K CA 1.058 57.322 56.287 -0.038 0.000 0.952 114 K CB -0.459 32.015 32.500 -0.044 0.000 0.736 114 K HN 0.546 nan 8.250 nan 0.000 0.453 115 V N -1.084 118.727 119.914 -0.172 0.000 2.343 115 V HA -0.209 3.911 4.120 0.000 0.000 0.247 115 V C 1.929 177.953 176.094 -0.116 0.000 1.051 115 V CA 1.484 63.659 62.300 -0.208 0.000 1.036 115 V CB -1.063 30.551 31.823 -0.349 0.000 0.654 115 V HN 0.145 nan 8.190 nan 0.000 0.451 116 F N 1.177 121.124 119.950 -0.005 0.000 2.365 116 F HA 0.100 4.627 4.527 0.000 0.000 0.300 116 F C 2.656 178.465 175.800 0.016 0.000 1.090 116 F CA 0.777 58.781 58.000 0.007 0.000 1.408 116 F CB -0.333 38.680 39.000 0.020 0.000 1.060 116 F HN 0.220 nan 8.300 nan 0.000 0.534 117 A N 0.781 123.707 122.820 0.176 0.000 1.872 117 A HA -0.115 4.205 4.320 0.000 0.000 0.214 117 A C 2.096 179.711 177.584 0.052 0.000 1.187 117 A CA 1.167 53.298 52.037 0.157 0.000 0.614 117 A CB -0.923 18.154 19.000 0.128 0.000 0.826 117 A HN 0.358 nan 8.150 nan 0.000 0.442 118 I N -0.304 120.263 120.570 -0.005 0.000 2.423 118 I HA -0.310 3.860 4.170 0.000 0.000 0.254 118 I C 2.769 178.834 176.117 -0.087 0.000 1.151 118 I CA 1.792 63.047 61.300 -0.075 0.000 1.421 118 I CB -0.285 37.670 38.000 -0.075 0.000 1.079 118 I HN 0.579 nan 8.210 nan 0.000 0.431 119 Q N 1.132 120.925 119.800 -0.012 0.000 2.049 119 Q HA -0.258 4.082 4.340 0.000 0.000 0.198 119 Q C 2.155 178.113 176.000 -0.070 0.000 0.971 119 Q CA 1.647 57.448 55.803 -0.004 0.000 0.833 119 Q CB -0.016 28.793 28.738 0.119 0.000 0.896 119 Q HN 0.471 nan 8.270 nan 0.000 0.434 120 E N -0.656 119.528 120.200 -0.026 0.000 2.085 120 E HA -0.178 4.172 4.350 0.000 0.000 0.194 120 E C 1.798 178.271 176.600 -0.212 0.000 0.994 120 E CA 1.287 57.662 56.400 -0.041 0.000 0.801 120 E CB -0.361 29.441 29.700 0.170 0.000 0.743 120 E HN 0.526 nan 8.360 nan 0.000 0.453 121 G N 0.738 109.247 108.800 -0.484 0.000 2.453 121 G HA2 -0.303 3.657 3.960 0.000 0.000 0.215 121 G HA3 -0.303 3.657 3.960 0.000 0.000 0.215 121 G C 1.694 176.362 174.900 -0.387 0.000 1.201 121 G CA 1.151 45.748 45.100 -0.838 0.000 0.784 121 G HN 0.435 nan 8.290 nan 0.000 0.545 122 A N 0.768 123.434 122.820 -0.257 0.000 1.917 122 A HA -0.062 4.258 4.320 0.000 0.000 0.219 122 A C 2.432 179.930 177.584 -0.143 0.000 1.182 122 A CA 1.596 53.534 52.037 -0.165 0.000 0.633 122 A CB -0.432 18.496 19.000 -0.120 0.000 0.819 122 A HN 0.421 nan 8.150 nan 0.000 0.448 123 I N -0.179 120.294 120.570 -0.162 0.000 2.226 123 I HA -0.244 3.926 4.170 0.000 0.000 0.245 123 I C 1.729 177.771 176.117 -0.126 0.000 1.100 123 I CA 1.545 62.746 61.300 -0.164 0.000 1.374 123 I CB -0.468 37.370 38.000 -0.270 0.000 1.057 123 I HN 0.253 nan 8.210 nan 0.000 0.413 124 D N 1.097 121.427 120.400 -0.117 0.000 2.219 124 D HA -0.081 4.559 4.640 0.000 0.000 0.205 124 D C 2.142 178.412 176.300 -0.050 0.000 0.970 124 D CA 1.252 55.218 54.000 -0.057 0.000 0.851 124 D CB -0.021 40.794 40.800 0.025 0.000 0.943 124 D HN 0.344 nan 8.370 nan 0.000 0.488 125 A N -0.016 122.757 122.820 -0.078 0.000 2.248 125 A HA 0.267 4.588 4.320 0.000 0.000 0.210 125 A C 1.727 179.282 177.584 -0.049 0.000 1.174 125 A CA 1.331 53.330 52.037 -0.063 0.000 0.750 125 A CB -0.240 18.710 19.000 -0.083 0.000 0.780 125 A HN 0.283 nan 8.150 nan 0.000 0.478 126 G N -2.493 106.276 108.800 -0.051 0.000 2.138 126 G HA2 -0.107 3.853 3.960 0.000 0.000 0.193 126 G HA3 -0.107 3.853 3.960 0.000 0.000 0.193 126 G C -0.236 174.641 174.900 -0.037 0.000 0.998 126 G CA 0.048 45.125 45.100 -0.038 0.000 0.668 126 G HN 0.470 nan 8.290 nan 0.000 0.516 127 L N 2.077 123.270 121.223 -0.050 0.000 2.275 127 L HA 0.529 4.869 4.340 0.000 0.000 0.288 127 L C -0.352 176.496 176.870 -0.038 0.000 1.046 127 L CA -0.826 53.990 54.840 -0.041 0.000 0.805 127 L CB 1.158 43.188 42.059 -0.049 0.000 1.193 127 L HN 0.096 nan 8.230 nan 0.000 0.426 128 D N 6.510 126.901 120.400 -0.014 0.000 2.325 128 D HA 0.345 4.985 4.640 0.000 0.000 0.251 128 D C -0.374 175.941 176.300 0.024 0.000 1.196 128 D CA 0.468 54.474 54.000 0.010 0.000 0.866 128 D CB 0.957 41.768 40.800 0.019 0.000 1.101 128 D HN 0.317 nan 8.370 nan 0.000 0.476 129 I N 3.234 123.835 120.570 0.052 0.000 2.534 129 I HA 0.186 4.356 4.170 0.000 0.000 0.288 129 I C -2.451 173.782 176.117 0.193 0.000 1.077 129 I CA -2.308 59.037 61.300 0.076 0.000 1.051 129 I CB 2.608 40.625 38.000 0.028 0.000 1.234 129 I HN -0.095 nan 8.210 nan 0.000 0.425 130 P HA 0.015 nan 4.420 nan 0.000 0.258 130 P C -1.085 176.300 177.300 0.142 0.000 1.187 130 P CA 0.701 63.858 63.100 0.094 0.000 0.767 130 P CB 0.039 31.762 31.700 0.039 0.000 0.770 131 H N 1.567 120.624 119.070 -0.022 0.000 2.960 131 H HA 0.517 5.073 4.556 0.000 0.000 0.338 131 H C -1.370 173.917 175.328 -0.069 0.000 1.261 131 H CA -0.957 55.067 56.048 -0.041 0.000 1.136 131 H CB 1.523 31.264 29.762 -0.035 0.000 1.875 131 H HN 0.169 nan 8.280 nan 0.000 0.550 132 N N 0.794 119.448 118.700 -0.078 0.000 2.576 132 N HA 0.068 4.808 4.740 0.000 0.000 0.269 132 N C -0.177 175.285 175.510 -0.081 0.000 1.058 132 N CA -0.258 52.706 53.050 -0.144 0.000 0.860 132 N CB 1.337 39.729 38.487 -0.158 0.000 1.249 132 N HN 0.528 nan 8.380 nan 0.000 0.525 133 D N 1.458 121.849 120.400 -0.015 0.000 2.157 133 D HA -0.243 4.397 4.640 0.000 0.000 0.191 133 D C 0.530 176.811 176.300 -0.033 0.000 1.004 133 D CA 1.771 55.784 54.000 0.021 0.000 0.854 133 D CB 0.107 40.921 40.800 0.024 0.000 0.936 133 D HN 0.771 nan 8.370 nan 0.000 0.446 134 D N -0.389 119.975 120.400 -0.059 0.000 2.323 134 D HA -0.029 4.611 4.640 0.000 0.000 0.239 134 D C 1.126 177.368 176.300 -0.096 0.000 1.129 134 D CA -0.027 53.939 54.000 -0.057 0.000 0.865 134 D CB 0.309 41.082 40.800 -0.044 0.000 0.913 134 D HN 0.046 nan 8.370 nan 0.000 0.517 135 V N -0.197 119.608 119.914 -0.180 0.000 3.528 135 V HA 0.272 4.392 4.120 0.000 0.000 0.294 135 V C 0.202 176.112 176.094 -0.306 0.000 1.404 135 V CA -0.163 61.949 62.300 -0.313 0.000 1.065 135 V CB -0.070 31.398 31.823 -0.591 0.000 0.904 135 V HN 0.223 nan 8.190 nan 0.000 0.435 136 L N 1.018 122.154 121.223 -0.145 0.000 2.399 136 L HA 0.706 5.046 4.340 0.000 0.000 0.265 136 L C 0.650 177.554 176.870 0.057 0.000 1.089 136 L CA -0.142 54.700 54.840 0.004 0.000 0.802 136 L CB 1.153 43.240 42.059 0.046 0.000 1.180 136 L HN 0.178 nan 8.230 nan 0.000 0.454 137 A N 0.956 123.839 122.820 0.105 0.000 2.332 137 A HA 0.248 4.568 4.320 0.000 0.000 0.258 137 A C -0.394 177.256 177.584 0.110 0.000 1.087 137 A CA -0.652 51.431 52.037 0.076 0.000 0.802 137 A CB 0.160 19.184 19.000 0.040 0.000 1.042 137 A HN 0.798 nan 8.150 nan 0.000 0.489 138 D N 0.690 121.143 120.400 0.089 0.000 2.382 138 D HA -0.119 4.521 4.640 0.000 0.000 0.245 138 D C 1.109 177.542 176.300 0.222 0.000 1.120 138 D CA -0.518 53.566 54.000 0.140 0.000 0.890 138 D CB 0.460 41.319 40.800 0.098 0.000 1.201 138 D HN 0.820 nan 8.370 nan 0.000 0.433 139 W N 1.794 123.103 121.300 0.015 0.000 2.257 139 W HA -0.374 4.286 4.660 0.000 0.000 0.325 139 W C 1.691 178.208 176.519 -0.005 0.000 1.296 139 W CA 1.216 58.571 57.345 0.015 0.000 1.297 139 W CB 0.095 29.575 29.460 0.033 0.000 1.131 139 W HN 0.433 nan 8.180 nan 0.000 0.492 140 Q N -0.154 119.663 119.800 0.028 0.000 2.096 140 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 140 Q C 2.122 178.041 176.000 -0.135 0.000 0.982 140 Q CA 1.878 57.609 55.803 -0.119 0.000 0.850 140 Q CB -0.958 27.776 28.738 -0.006 0.000 0.901 140 Q HN 0.475 nan 8.270 nan 0.000 0.422 141 R N 0.051 120.515 120.500 -0.060 0.000 2.189 141 R HA -0.071 4.269 4.340 0.000 0.000 0.223 141 R C 1.701 177.918 176.300 -0.138 0.000 1.092 141 R CA 1.365 57.428 56.100 -0.061 0.000 0.989 141 R CB 0.129 30.326 30.300 -0.171 0.000 0.876 141 R HN 0.191 nan 8.270 nan 0.000 0.457 142 T N 0.108 114.520 114.554 -0.237 0.000 2.904 142 T HA -0.008 4.342 4.350 0.000 0.000 0.267 142 T C 1.649 175.793 174.700 -0.927 0.000 1.059 142 T CA 0.886 62.757 62.100 -0.382 0.000 1.137 142 T CB -0.032 68.695 68.868 -0.235 0.000 0.879 142 T HN 0.336 nan 8.240 nan 0.000 0.467 143 R N 0.407 120.301 120.500 -1.010 0.000 2.092 143 R HA 0.114 4.454 4.340 0.000 0.000 0.231 143 R C 1.787 177.705 176.300 -0.637 0.000 1.119 143 R CA 1.109 56.491 56.100 -1.197 0.000 0.970 143 R CB -0.030 29.924 30.300 -0.576 0.000 0.864 143 R HN 0.485 nan 8.270 nan 0.000 0.440 144 G N -1.417 107.212 108.800 -0.285 0.000 2.155 144 G HA2 -0.152 3.808 3.960 0.000 0.000 0.130 144 G HA3 -0.152 3.808 3.960 0.000 0.000 0.130 144 G C 0.687 175.487 174.900 -0.167 0.000 1.027 144 G CA 0.038 45.036 45.100 -0.171 0.000 0.705 144 G HN 0.364 nan 8.290 nan 0.000 0.496 145 A N 0.844 123.638 122.820 -0.044 0.000 1.972 145 A HA -0.022 4.298 4.320 0.000 0.000 0.219 145 A C 2.085 179.672 177.584 0.006 0.000 1.169 145 A CA 2.316 54.340 52.037 -0.021 0.000 0.635 145 A CB -0.776 18.224 19.000 -0.001 0.000 0.810 145 A HN 1.147 nan 8.150 nan 0.000 0.446 146 H N -0.911 118.134 119.070 -0.043 0.000 2.387 146 H HA -0.021 4.535 4.556 0.000 0.000 0.299 146 H C 1.987 177.325 175.328 0.016 0.000 1.090 146 H CA 1.412 57.446 56.048 -0.023 0.000 1.332 146 H CB -0.830 28.904 29.762 -0.047 0.000 1.386 146 H HN 0.510 nan 8.280 nan 0.000 0.516 147 I N 0.894 121.117 120.570 -0.578 0.000 2.406 147 I HA -0.070 4.100 4.170 0.000 0.000 0.249 147 I C 2.599 178.663 176.117 -0.088 0.000 1.122 147 I CA 0.991 62.121 61.300 -0.284 0.000 1.431 147 I CB -0.361 37.429 38.000 -0.351 0.000 1.087 147 I HN 0.276 nan 8.210 nan 0.000 0.424 148 A N 0.694 123.440 122.820 -0.124 0.000 1.845 148 A HA -0.247 4.073 4.320 0.000 0.000 0.215 148 A C 2.106 179.667 177.584 -0.039 0.000 1.195 148 A CA 1.864 53.847 52.037 -0.089 0.000 0.616 148 A CB -0.836 18.118 19.000 -0.076 0.000 0.832 148 A HN 0.538 nan 8.150 nan 0.000 0.443 149 E N -1.721 118.478 120.200 -0.002 0.000 2.331 149 E HA -0.210 4.140 4.350 0.000 0.000 0.199 149 E C 1.687 178.341 176.600 0.090 0.000 1.008 149 E CA 1.173 57.591 56.400 0.031 0.000 0.843 149 E CB -0.233 29.493 29.700 0.043 0.000 0.761 149 E HN 0.778 nan 8.360 nan 0.000 0.507 150 Y N 1.729 121.995 120.300 -0.058 0.000 2.286 150 Y HA -0.129 4.421 4.550 0.000 0.000 0.293 150 Y C 1.839 177.708 175.900 -0.052 0.000 1.124 150 Y CA 1.100 59.175 58.100 -0.042 0.000 1.178 150 Y CB -0.010 38.425 38.460 -0.041 0.000 1.010 150 Y HN -0.060 nan 8.280 nan 0.000 0.536 151 D N -0.211 120.114 120.400 -0.125 0.000 2.348 151 D HA -0.134 4.507 4.640 0.000 0.000 0.216 151 D C 1.243 177.447 176.300 -0.161 0.000 0.970 151 D CA 0.635 54.499 54.000 -0.226 0.000 0.889 151 D CB 0.271 40.948 40.800 -0.205 0.000 0.912 151 D HN 0.367 nan 8.370 nan 0.000 0.524 152 E N 0.465 120.608 120.200 -0.095 0.000 2.106 152 E HA -0.077 4.273 4.350 0.000 0.000 0.192 152 E C 1.278 177.836 176.600 -0.070 0.000 0.984 152 E CA 0.726 57.087 56.400 -0.066 0.000 0.806 152 E CB -0.087 29.596 29.700 -0.029 0.000 0.750 152 E HN 0.399 nan 8.360 nan 0.000 0.458 153 Q N 0.346 120.097 119.800 -0.081 0.000 2.307 153 Q HA 0.037 4.377 4.340 0.000 0.000 0.216 153 Q C 0.786 176.702 176.000 -0.140 0.000 0.931 153 Q CA -0.433 55.324 55.803 -0.077 0.000 0.953 153 Q CB 0.007 28.729 28.738 -0.028 0.000 1.006 153 Q HN 0.166 nan 8.270 nan 0.000 0.472 154 L N 1.334 122.471 121.223 -0.144 0.000 2.040 154 L HA -0.314 4.026 4.340 0.000 0.000 0.247 154 L C 1.486 178.292 176.870 -0.108 0.000 1.056 154 L CA 2.735 57.487 54.840 -0.146 0.000 0.954 154 L CB -0.215 41.776 42.059 -0.114 0.000 0.949 154 L HN 0.604 nan 8.230 nan 0.000 0.440 155 E N -2.603 117.550 120.200 -0.078 0.000 4.380 155 E HA -0.210 4.140 4.350 0.000 0.000 0.319 155 E C -0.451 176.118 176.600 -0.053 0.000 0.642 155 E CA 1.068 57.435 56.400 -0.056 0.000 1.849 155 E CB -0.950 28.721 29.700 -0.048 0.000 1.830 155 E HN 0.721 nan 8.360 nan 0.000 0.473 156 E N 0.288 120.448 120.200 -0.068 0.000 2.335 156 E HA 0.363 4.713 4.350 0.000 0.000 0.280 156 E C -2.829 173.730 176.600 -0.069 0.000 0.918 156 E CA -1.956 54.411 56.400 -0.054 0.000 0.765 156 E CB 2.067 31.742 29.700 -0.043 0.000 1.218 156 E HN -0.071 nan 8.360 nan 0.000 0.425 157 P HA -0.086 nan 4.420 nan 0.000 0.264 157 P C 0.204 177.491 177.300 -0.021 0.000 1.183 157 P CA -0.063 63.015 63.100 -0.037 0.000 0.763 157 P CB 0.523 32.225 31.700 0.003 0.000 0.807 158 L N 3.776 124.970 121.223 -0.049 0.000 2.313 158 L HA 0.089 4.429 4.340 0.000 0.000 0.214 158 L C 0.009 177.064 176.870 0.309 0.000 1.119 158 L CA 1.517 56.365 54.840 0.014 0.000 0.809 158 L CB -0.492 41.496 42.059 -0.118 0.000 0.933 158 L HN 0.237 nan 8.230 nan 0.000 0.449 159 Y N -0.795 119.512 120.300 0.011 0.000 2.328 159 Y HA 0.331 4.882 4.550 0.000 0.000 0.337 159 Y C 1.436 177.352 175.900 0.026 0.000 0.966 159 Y CA -1.020 57.102 58.100 0.038 0.000 1.136 159 Y CB 1.415 39.929 38.460 0.089 0.000 1.170 159 Y HN -0.085 nan 8.280 nan 0.000 0.470 160 S N 2.953 118.734 115.700 0.135 0.000 2.336 160 S HA -0.013 4.457 4.470 0.000 0.000 0.214 160 S C 1.277 175.922 174.600 0.074 0.000 1.032 160 S CA 0.983 59.226 58.200 0.072 0.000 1.001 160 S CB -0.635 62.583 63.200 0.029 0.000 0.953 160 S HN 0.956 nan 8.310 nan 0.000 0.430 161 G N 0.998 109.828 108.800 0.051 0.000 2.825 161 G HA2 0.031 3.991 3.960 0.000 0.000 0.241 161 G HA3 0.031 3.991 3.960 0.000 0.000 0.241 161 G C -0.352 174.618 174.900 0.117 0.000 1.239 161 G CA -0.165 44.970 45.100 0.058 0.000 0.859 161 G HN 0.527 nan 8.290 nan 0.000 0.598 162 D N 0.133 120.598 120.400 0.107 0.000 2.563 162 D HA 0.154 4.794 4.640 0.000 0.000 0.222 162 D C -1.040 175.368 176.300 0.180 0.000 1.145 162 D CA -0.324 53.743 54.000 0.112 0.000 1.001 162 D CB -0.141 40.694 40.800 0.059 0.000 1.049 162 D HN 0.071 nan 8.370 nan 0.000 0.515 163 F N 4.086 124.087 119.950 0.085 0.000 2.451 163 F HA 0.157 4.684 4.527 0.000 0.000 0.367 163 F C -0.450 175.398 175.800 0.079 0.000 1.100 163 F CA -0.822 57.235 58.000 0.096 0.000 1.171 163 F CB -0.108 38.992 39.000 0.166 0.000 1.405 163 F HN 0.189 nan 8.300 nan 0.000 0.482 164 D N 2.513 122.734 120.400 -0.299 0.000 7.360 164 D HA -0.254 4.386 4.640 0.000 0.000 0.335 164 D C 0.206 176.406 176.300 -0.166 0.000 2.731 164 D CA 1.064 54.888 54.000 -0.292 0.000 1.590 164 D CB -0.742 39.773 40.800 -0.475 0.000 1.192 164 D HN 0.555 nan 8.370 nan 0.000 1.286 165 A N -0.598 122.123 122.820 -0.165 0.000 1.969 165 A HA 0.616 4.937 4.320 0.000 0.000 0.205 165 A C 2.107 179.585 177.584 -0.178 0.000 1.364 165 A CA 1.457 53.414 52.037 -0.134 0.000 0.756 165 A CB -0.577 18.363 19.000 -0.101 0.000 0.988 165 A HN 1.382 nan 8.150 nan 0.000 0.490 166 A N -0.158 122.558 122.820 -0.173 0.000 2.275 166 A HA 0.392 4.712 4.320 0.000 0.000 0.212 166 A C -0.157 177.310 177.584 -0.195 0.000 1.201 166 A CA 0.451 52.388 52.037 -0.167 0.000 0.843 166 A CB -0.400 18.527 19.000 -0.122 0.000 0.873 166 A HN 0.501 nan 8.150 nan 0.000 0.492 167 D N -2.058 118.190 120.400 -0.253 0.000 10.877 167 D HA -0.163 4.477 4.640 0.000 0.000 0.363 167 D C -0.685 175.527 176.300 -0.147 0.000 3.090 167 D CA 1.099 54.957 54.000 -0.237 0.000 2.557 167 D CB -0.487 40.159 40.800 -0.256 0.000 1.149 167 D HN 0.264 nan 8.370 nan 0.000 0.960 168 L N 0.840 122.035 121.223 -0.047 0.000 2.492 168 L HA 0.242 4.583 4.340 0.000 0.000 0.258 168 L C -1.843 175.118 176.870 0.152 0.000 1.028 168 L CA -1.477 53.373 54.840 0.017 0.000 0.900 168 L CB 2.093 44.126 42.059 -0.043 0.000 1.191 168 L HN 0.101 nan 8.230 nan 0.000 0.459 169 P HA -0.095 nan 4.420 nan 0.000 0.228 169 P C 0.844 178.299 177.300 0.258 0.000 1.151 169 P CA 0.780 63.979 63.100 0.166 0.000 0.770 169 P CB 0.421 32.144 31.700 0.039 0.000 0.786 170 E N -1.835 118.476 120.200 0.185 0.000 2.106 170 E HA -0.194 4.156 4.350 0.000 0.000 0.192 170 E C 1.846 178.598 176.600 0.254 0.000 0.984 170 E CA 1.003 57.502 56.400 0.166 0.000 0.806 170 E CB -1.008 28.742 29.700 0.085 0.000 0.750 170 E HN 0.491 nan 8.360 nan 0.000 0.458 171 H N -1.365 117.810 119.070 0.176 0.000 2.422 171 H HA -0.178 4.378 4.556 0.000 0.000 0.298 171 H C 1.820 177.393 175.328 0.408 0.000 1.098 171 H CA 1.048 57.224 56.048 0.214 0.000 1.315 171 H CB -0.029 29.823 29.762 0.150 0.000 1.382 171 H HN 0.229 nan 8.280 nan 0.000 0.523 172 F N 1.729 121.945 119.950 0.444 0.000 2.084 172 F HA -0.204 4.323 4.527 0.000 0.000 0.296 172 F C 2.022 177.946 175.800 0.207 0.000 1.111 172 F CA 1.777 60.003 58.000 0.377 0.000 1.224 172 F CB -0.523 38.578 39.000 0.169 0.000 0.991 172 F HN 0.175 nan 8.300 nan 0.000 0.471 173 D N 0.477 120.866 120.400 -0.019 0.000 2.104 173 D HA -0.216 4.424 4.640 0.000 0.000 0.194 173 D C 2.036 178.307 176.300 -0.049 0.000 0.994 173 D CA 1.965 55.884 54.000 -0.136 0.000 0.830 173 D CB -0.461 40.360 40.800 0.035 0.000 0.959 173 D HN 0.547 nan 8.370 nan 0.000 0.452 174 E N 0.258 120.510 120.200 0.087 0.000 2.110 174 E HA -0.161 4.189 4.350 0.000 0.000 0.193 174 E C 2.132 178.817 176.600 0.142 0.000 0.988 174 E CA 0.336 56.805 56.400 0.115 0.000 0.804 174 E CB -0.032 29.755 29.700 0.143 0.000 0.745 174 E HN 0.120 nan 8.360 nan 0.000 0.458 175 L N 1.533 122.883 121.223 0.212 0.000 2.023 175 L HA -0.109 4.231 4.340 0.000 0.000 0.205 175 L C 2.445 179.325 176.870 0.017 0.000 1.073 175 L CA 1.752 56.715 54.840 0.205 0.000 0.745 175 L CB -0.536 41.732 42.059 0.348 0.000 0.900 175 L HN -0.085 nan 8.230 nan 0.000 0.435 176 R N -0.256 120.149 120.500 -0.158 0.000 2.094 176 R HA -0.283 4.057 4.340 0.000 0.000 0.239 176 R C 2.238 178.506 176.300 -0.054 0.000 1.137 176 R CA 2.020 58.018 56.100 -0.170 0.000 0.943 176 R CB -0.554 29.513 30.300 -0.388 0.000 0.850 176 R HN 0.484 nan 8.270 nan 0.000 0.433 177 E N 0.114 120.290 120.200 -0.041 0.000 2.114 177 E HA -0.183 4.167 4.350 0.000 0.000 0.199 177 E C 1.683 178.300 176.600 0.028 0.000 1.008 177 E CA 2.588 58.992 56.400 0.007 0.000 0.810 177 E CB -0.491 29.221 29.700 0.020 0.000 0.739 177 E HN 0.474 nan 8.360 nan 0.000 0.456 178 T N 0.814 115.396 114.554 0.047 0.000 2.746 178 T HA -0.105 4.245 4.350 0.000 0.000 0.267 178 T C 1.825 176.554 174.700 0.049 0.000 1.039 178 T CA 1.519 63.663 62.100 0.074 0.000 1.142 178 T CB -0.236 68.710 68.868 0.130 0.000 0.866 178 T HN 0.153 nan 8.240 nan 0.000 0.444 179 L N 0.088 121.313 121.223 0.003 0.000 2.072 179 L HA -0.005 4.335 4.340 0.000 0.000 0.205 179 L C 2.329 179.190 176.870 -0.015 0.000 1.079 179 L CA 0.621 55.435 54.840 -0.044 0.000 0.752 179 L CB -0.661 41.341 42.059 -0.095 0.000 0.906 179 L HN 0.186 nan 8.230 nan 0.000 0.436 180 L N -0.199 121.025 121.223 0.002 0.000 2.127 180 L HA -0.145 4.195 4.340 0.000 0.000 0.211 180 L C 1.307 178.185 176.870 0.014 0.000 1.089 180 L CA 1.241 56.087 54.840 0.010 0.000 0.757 180 L CB -0.909 41.162 42.059 0.019 0.000 0.899 180 L HN 0.270 nan 8.230 nan 0.000 0.434 181 D N -0.271 120.142 120.400 0.022 0.000 2.493 181 D HA -0.065 4.575 4.640 0.000 0.000 0.240 181 D C 1.382 177.699 176.300 0.028 0.000 1.142 181 D CA 0.768 54.785 54.000 0.028 0.000 0.872 181 D CB 1.437 42.261 40.800 0.040 0.000 1.173 181 D HN 0.195 nan 8.370 nan 0.000 0.467 182 G N 4.557 113.372 108.800 0.025 0.000 2.469 182 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 182 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 182 G C 1.053 175.972 174.900 0.032 0.000 1.136 182 G CA 0.635 45.749 45.100 0.024 0.000 0.759 182 G HN 0.599 nan 8.290 nan 0.000 0.562 183 D N 0.027 120.451 120.400 0.039 0.000 1.740 183 D HA -0.110 4.530 4.640 0.000 0.000 0.295 183 D C 1.387 177.726 176.300 0.066 0.000 1.251 183 D CA 0.765 54.794 54.000 0.047 0.000 1.068 183 D CB -0.471 40.358 40.800 0.048 0.000 1.835 183 D HN 0.225 nan 8.370 nan 0.000 0.619 184 I N 1.347 121.972 120.570 0.093 0.000 2.990 184 I HA -0.303 3.867 4.170 0.000 0.000 0.126 184 I C -0.708 175.505 176.117 0.161 0.000 0.911 184 I CA 0.354 61.747 61.300 0.155 0.000 2.775 184 I CB 0.108 38.212 38.000 0.173 0.000 0.775 184 I HN 0.211 nan 8.210 nan 0.000 0.350 185 E N 8.306 128.603 120.200 0.161 0.000 2.081 185 E HA 0.236 4.586 4.350 0.000 0.000 0.270 185 E C 0.150 176.875 176.600 0.209 0.000 1.180 185 E CA -0.355 56.120 56.400 0.125 0.000 0.926 185 E CB 0.486 30.219 29.700 0.056 0.000 1.035 185 E HN 0.443 nan 8.360 nan 0.000 0.418 186 L N 0.000 121.319 121.223 0.160 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.934 54.840 0.157 0.000 0.813 186 L CB 0.000 42.100 42.059 0.068 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502