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 1lz1_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.581 176.600 -0.031 0.000 0.988 1 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 1 K CB 0.000 32.364 32.500 -0.226 0.000 1.064 2 V N 4.149 124.035 119.914 -0.046 0.000 2.333 2 V HA 0.407 4.530 4.120 0.005 0.000 0.274 2 V C -0.263 175.834 176.094 0.005 0.000 1.028 2 V CA -0.557 61.773 62.300 0.051 0.000 0.851 2 V CB 0.141 31.994 31.823 0.049 0.000 1.000 2 V HN 0.581 nan 8.190 nan 0.000 0.456 3 F N 2.765 122.713 119.950 -0.003 0.000 2.450 3 F HA 0.234 4.764 4.527 0.004 0.000 0.339 3 F C 1.318 177.081 175.800 -0.061 0.000 1.146 3 F CA 0.049 58.009 58.000 -0.066 0.000 1.267 3 F CB 0.629 39.533 39.000 -0.159 0.000 1.178 3 F HN 0.466 nan 8.300 nan 0.000 0.585 4 E N 2.003 122.252 120.200 0.081 0.000 2.349 4 E HA 0.103 4.456 4.350 0.005 0.000 0.262 4 E C 1.021 177.564 176.600 -0.095 0.000 1.088 4 E CA -0.474 55.942 56.400 0.026 0.000 0.899 4 E CB 0.829 30.534 29.700 0.009 0.000 1.044 4 E HN 0.611 nan 8.360 nan 0.000 0.420 5 R N 1.295 121.717 120.500 -0.130 0.000 2.080 5 R HA -0.166 4.177 4.340 0.005 0.000 0.236 5 R C 1.770 177.960 176.300 -0.184 0.000 1.137 5 R CA 2.083 58.008 56.100 -0.291 0.000 0.943 5 R CB -0.286 30.000 30.300 -0.023 0.000 0.846 5 R HN 0.565 nan 8.270 nan 0.000 0.431 6 c N 0.465 119.024 118.600 -0.067 0.000 2.468 6 c HA 0.042 4.615 4.570 0.005 0.000 0.277 6 c C 2.431 176.505 174.090 -0.027 0.000 1.400 6 c CA 0.252 56.558 56.329 -0.038 0.000 1.770 6 c CB -0.559 41.946 42.510 -0.009 0.000 1.905 6 c HN 0.642 nan 8.230 nan 0.000 0.519 7 E N 0.950 121.149 120.200 -0.001 0.000 2.051 7 E HA -0.249 4.105 4.350 0.005 0.000 0.192 7 E C 2.054 178.699 176.600 0.075 0.000 0.991 7 E CA 1.182 57.621 56.400 0.065 0.000 0.799 7 E CB -0.179 29.582 29.700 0.102 0.000 0.748 7 E HN 0.500 nan 8.360 nan 0.000 0.449 8 L N 0.950 122.158 121.223 -0.024 0.000 2.046 8 L HA -0.096 4.247 4.340 0.005 0.000 0.208 8 L C 2.302 179.032 176.870 -0.233 0.000 1.077 8 L CA 2.187 56.832 54.840 -0.325 0.000 0.747 8 L CB -0.756 40.931 42.059 -0.621 0.000 0.896 8 L HN 0.188 nan 8.230 nan 0.000 0.432 9 A N -0.448 122.280 122.820 -0.154 0.000 1.902 9 A HA -0.218 4.105 4.320 0.005 0.000 0.217 9 A C 2.430 179.984 177.584 -0.050 0.000 1.181 9 A CA 1.815 53.806 52.037 -0.078 0.000 0.623 9 A CB -0.544 18.439 19.000 -0.028 0.000 0.818 9 A HN 0.501 nan 8.150 nan 0.000 0.443 10 R N -1.066 119.413 120.500 -0.035 0.000 2.115 10 R HA -0.067 4.276 4.340 0.005 0.000 0.230 10 R C 2.214 178.498 176.300 -0.028 0.000 1.111 10 R CA 1.665 57.755 56.100 -0.018 0.000 0.976 10 R CB -0.609 29.690 30.300 -0.002 0.000 0.870 10 R HN 0.542 nan 8.270 nan 0.000 0.445 11 T N 1.678 116.208 114.554 -0.040 0.000 2.737 11 T HA -0.061 4.292 4.350 0.005 0.000 0.265 11 T C 1.904 176.543 174.700 -0.101 0.000 1.038 11 T CA 0.963 63.034 62.100 -0.047 0.000 1.144 11 T CB -0.125 68.725 68.868 -0.031 0.000 0.866 11 T HN 0.123 nan 8.240 nan 0.000 0.434 12 L N 0.687 121.822 121.223 -0.147 0.000 2.083 12 L HA -0.103 4.240 4.340 0.005 0.000 0.209 12 L C 2.669 179.469 176.870 -0.117 0.000 1.083 12 L CA 1.329 56.070 54.840 -0.165 0.000 0.752 12 L CB -0.478 41.482 42.059 -0.165 0.000 0.899 12 L HN 0.228 nan 8.230 nan 0.000 0.433 13 K N 0.976 121.340 120.400 -0.061 0.000 2.057 13 K HA -0.235 4.088 4.320 0.005 0.000 0.207 13 K C 2.305 178.886 176.600 -0.032 0.000 1.049 13 K CA 1.659 57.930 56.287 -0.027 0.000 0.931 13 K CB -0.056 32.441 32.500 -0.005 0.000 0.714 13 K HN 0.240 nan 8.250 nan 0.000 0.440 14 R N 0.494 120.973 120.500 -0.036 0.000 2.189 14 R HA -0.063 4.280 4.340 0.005 0.000 0.223 14 R C 1.419 177.693 176.300 -0.044 0.000 1.092 14 R CA 1.211 57.294 56.100 -0.029 0.000 0.989 14 R CB -0.218 30.070 30.300 -0.021 0.000 0.876 14 R HN 0.218 nan 8.270 nan 0.000 0.457 15 L N 0.435 121.613 121.223 -0.076 0.000 2.611 15 L HA 0.325 4.668 4.340 0.005 0.000 0.229 15 L C 0.748 177.542 176.870 -0.127 0.000 1.137 15 L CA 0.414 55.192 54.840 -0.104 0.000 0.901 15 L CB 0.477 42.453 42.059 -0.139 0.000 1.098 15 L HN 0.638 nan 8.230 nan 0.000 0.456 16 G N -0.529 108.218 108.800 -0.087 0.000 2.132 16 G HA2 -0.258 3.705 3.960 0.005 0.000 0.228 16 G HA3 -0.258 3.705 3.960 0.005 0.000 0.228 16 G C 0.740 175.607 174.900 -0.055 0.000 1.000 16 G CA 0.113 45.187 45.100 -0.043 0.000 0.693 16 G HN 0.125 nan 8.290 nan 0.000 0.515 17 M N 0.158 119.676 119.600 -0.136 0.000 2.514 17 M HA 0.141 4.624 4.480 0.005 0.000 0.258 17 M C 0.847 177.225 176.300 0.129 0.000 1.119 17 M CA 0.276 55.453 55.300 -0.205 0.000 1.111 17 M CB -0.430 31.794 32.600 -0.627 0.000 1.390 17 M HN 0.262 nan 8.290 nan 0.000 0.475 18 D N 1.173 121.645 120.400 0.119 0.000 2.349 18 D HA 0.306 4.949 4.640 0.005 0.000 0.266 18 D C 1.163 177.576 176.300 0.189 0.000 1.293 18 D CA 1.309 55.418 54.000 0.181 0.000 0.926 18 D CB 0.114 40.980 40.800 0.110 0.000 1.090 18 D HN 0.561 nan 8.370 nan 0.000 0.502 19 G N 3.523 112.457 108.800 0.223 0.000 2.157 19 G HA2 -0.323 3.640 3.960 0.005 0.000 0.248 19 G HA3 -0.323 3.640 3.960 0.005 0.000 0.248 19 G C 0.230 175.231 174.900 0.169 0.000 0.979 19 G CA 0.101 45.290 45.100 0.147 0.000 0.650 19 G HN 0.591 nan 8.290 nan 0.000 0.529 20 Y N 2.623 123.032 120.300 0.180 0.000 2.632 20 Y HA 0.370 4.923 4.550 0.005 0.000 0.329 20 Y C 1.531 177.513 175.900 0.136 0.000 1.174 20 Y CA 0.388 58.582 58.100 0.156 0.000 1.469 20 Y CB 0.382 38.953 38.460 0.185 0.000 1.242 20 Y HN 0.337 nan 8.280 nan 0.000 0.540 21 R N 4.131 124.357 120.500 -0.457 0.000 3.502 21 R HA -0.225 4.118 4.340 0.005 0.000 0.266 21 R C 0.996 177.224 176.300 -0.120 0.000 1.077 21 R CA 1.018 56.944 56.100 -0.289 0.000 0.718 21 R CB -2.285 27.866 30.300 -0.248 0.000 1.120 21 R HN 1.421 nan 8.270 nan 0.000 0.457 22 G N -0.758 107.998 108.800 -0.074 0.000 2.159 22 G HA2 -0.321 3.642 3.960 0.005 0.000 0.256 22 G HA3 -0.321 3.642 3.960 0.005 0.000 0.256 22 G C 0.237 175.105 174.900 -0.053 0.000 0.977 22 G CA 0.281 45.350 45.100 -0.051 0.000 0.652 22 G HN 0.418 nan 8.290 nan 0.000 0.531 23 I N 2.479 123.022 120.570 -0.045 0.000 2.321 23 I HA 0.406 4.579 4.170 0.005 0.000 0.291 23 I C 1.113 177.211 176.117 -0.032 0.000 0.998 23 I CA -0.374 60.822 61.300 -0.173 0.000 1.227 23 I CB 1.610 39.310 38.000 -0.499 0.000 1.368 23 I HN 0.306 nan 8.210 nan 0.000 0.466 24 S N 5.421 121.106 115.700 -0.026 0.000 2.584 24 S HA 0.112 4.585 4.470 0.005 0.000 0.270 24 S C 0.991 175.692 174.600 0.169 0.000 1.346 24 S CA -0.685 57.565 58.200 0.084 0.000 1.018 24 S CB 1.241 64.490 63.200 0.080 0.000 0.899 24 S HN 0.611 nan 8.310 nan 0.000 0.542 25 L N 2.105 123.477 121.223 0.249 0.000 2.081 25 L HA -0.072 4.271 4.340 0.005 0.000 0.212 25 L C 2.614 179.628 176.870 0.240 0.000 1.080 25 L CA 2.410 57.427 54.840 0.296 0.000 0.754 25 L CB -1.389 40.777 42.059 0.178 0.000 0.893 25 L HN 0.971 nan 8.230 nan 0.000 0.433 26 A N -1.095 121.838 122.820 0.188 0.000 1.969 26 A HA -0.184 4.139 4.320 0.005 0.000 0.218 26 A C 2.130 179.826 177.584 0.186 0.000 1.169 26 A CA 1.650 53.817 52.037 0.217 0.000 0.635 26 A CB -0.630 18.505 19.000 0.225 0.000 0.810 26 A HN 0.588 nan 8.150 nan 0.000 0.445 27 N N -0.973 117.804 118.700 0.127 0.000 2.171 27 N HA -0.154 4.589 4.740 0.005 0.000 0.184 27 N C 1.631 177.157 175.510 0.028 0.000 1.021 27 N CA 1.301 54.418 53.050 0.110 0.000 0.854 27 N CB -0.369 38.121 38.487 0.006 0.000 0.994 27 N HN 0.766 nan 8.380 nan 0.000 0.426 28 W N 1.275 122.578 121.300 0.005 0.000 2.358 28 W HA -0.029 4.633 4.660 0.004 0.000 0.303 28 W C 2.427 178.953 176.519 0.012 0.000 1.208 28 W CA 0.236 57.549 57.345 -0.053 0.000 1.274 28 W CB -0.143 29.284 29.460 -0.055 0.000 1.138 28 W HN 0.013 nan 8.180 nan 0.000 0.515 29 M N -0.839 118.901 119.600 0.233 0.000 2.117 29 M HA -0.203 4.280 4.480 0.005 0.000 0.262 29 M C 2.203 178.436 176.300 -0.112 0.000 1.065 29 M CA 1.263 56.635 55.300 0.119 0.000 1.114 29 M CB -1.958 30.727 32.600 0.142 0.000 1.361 29 M HN 0.210 nan 8.290 nan 0.000 0.408 30 c N 0.642 119.027 118.600 -0.358 0.000 2.425 30 c HA -0.147 4.427 4.570 0.005 0.000 0.277 30 c C 2.822 176.862 174.090 -0.082 0.000 1.280 30 c CA 0.800 56.742 56.329 -0.646 0.000 1.744 30 c CB -1.244 41.017 42.510 -0.417 0.000 1.989 30 c HN 0.533 nan 8.230 nan 0.000 0.491 31 L N 2.081 123.353 121.223 0.082 0.000 1.994 31 L HA 0.072 4.415 4.340 0.005 0.000 0.208 31 L C 2.659 179.568 176.870 0.065 0.000 1.071 31 L CA 2.701 57.603 54.840 0.104 0.000 0.745 31 L CB -1.010 41.016 42.059 -0.055 0.000 0.892 31 L HN 0.319 nan 8.230 nan 0.000 0.431 32 A N -0.428 122.468 122.820 0.127 0.000 1.933 32 A HA -0.277 4.046 4.320 0.005 0.000 0.218 32 A C 2.366 179.872 177.584 -0.131 0.000 1.175 32 A CA 2.041 54.110 52.037 0.053 0.000 0.628 32 A CB -0.676 18.381 19.000 0.096 0.000 0.814 32 A HN 0.530 nan 8.150 nan 0.000 0.444 33 K N -1.043 119.180 120.400 -0.296 0.000 2.009 33 K HA -0.195 4.128 4.320 0.005 0.000 0.210 33 K C 1.632 177.791 176.600 -0.735 0.000 1.049 33 K CA 2.069 57.823 56.287 -0.887 0.000 0.929 33 K CB -0.471 31.493 32.500 -0.893 0.000 0.714 33 K HN 0.638 nan 8.250 nan 0.000 0.440 34 W N 0.841 122.042 121.300 -0.165 0.000 2.658 34 W HA 0.045 4.707 4.660 0.002 0.000 0.263 34 W C 2.068 178.553 176.519 -0.056 0.000 1.274 34 W CA -0.088 57.201 57.345 -0.093 0.000 1.343 34 W CB 0.304 29.730 29.460 -0.058 0.000 1.106 34 W HN 0.123 nan 8.180 nan 0.000 0.615 35 E N -0.235 120.023 120.200 0.097 0.000 2.051 35 E HA -0.116 4.237 4.350 0.005 0.000 0.189 35 E C 2.006 178.629 176.600 0.037 0.000 0.979 35 E CA 1.829 58.287 56.400 0.096 0.000 0.803 35 E CB -0.438 29.312 29.700 0.084 0.000 0.761 35 E HN 0.303 nan 8.360 nan 0.000 0.451 36 S N -2.406 113.263 115.700 -0.052 0.000 2.728 36 S HA 0.315 4.788 4.470 0.005 0.000 0.257 36 S C 1.347 175.871 174.600 -0.127 0.000 1.060 36 S CA 0.505 58.672 58.200 -0.055 0.000 1.126 36 S CB 1.008 64.183 63.200 -0.042 0.000 1.099 36 S HN 0.241 nan 8.310 nan 0.000 0.617 37 G N 1.486 110.111 108.800 -0.291 0.000 2.198 37 G HA2 -0.335 3.628 3.960 0.005 0.000 0.260 37 G HA3 -0.335 3.628 3.960 0.005 0.000 0.260 37 G C 0.288 175.005 174.900 -0.305 0.000 1.025 37 G CA 0.124 44.969 45.100 -0.425 0.000 0.769 37 G HN 1.037 nan 8.290 nan 0.000 0.507 38 Y N -3.048 117.189 120.300 -0.105 0.000 4.032 38 Y HA -0.245 4.309 4.550 0.006 0.000 0.230 38 Y C 0.887 176.800 175.900 0.021 0.000 1.202 38 Y CA 0.411 58.468 58.100 -0.072 0.000 1.878 38 Y CB -1.830 36.623 38.460 -0.012 0.000 1.586 38 Y HN 0.591 nan 8.280 nan 0.000 0.673 39 N N 1.144 119.902 118.700 0.097 0.000 2.424 39 N HA 0.225 4.968 4.740 0.005 0.000 0.271 39 N C 0.840 176.390 175.510 0.067 0.000 0.985 39 N CA 0.180 53.284 53.050 0.089 0.000 0.921 39 N CB 1.431 39.941 38.487 0.039 0.000 1.149 39 N HN 0.201 nan 8.380 nan 0.000 0.492 40 T N 1.012 115.625 114.554 0.098 0.000 2.995 40 T HA 0.019 4.372 4.350 0.005 0.000 0.269 40 T C 1.238 175.981 174.700 0.073 0.000 1.091 40 T CA 0.914 63.059 62.100 0.075 0.000 1.128 40 T CB -0.007 68.928 68.868 0.111 0.000 0.891 40 T HN 0.469 nan 8.240 nan 0.000 0.492 41 R N 1.023 121.562 120.500 0.064 0.000 2.317 41 R HA 0.487 4.830 4.340 0.005 0.000 0.208 41 R C 0.874 177.213 176.300 0.065 0.000 0.914 41 R CA 0.024 56.165 56.100 0.068 0.000 1.060 41 R CB 0.018 30.347 30.300 0.048 0.000 1.015 41 R HN 0.465 nan 8.270 nan 0.000 0.498 42 A N 1.748 124.601 122.820 0.054 0.000 2.540 42 A HA 0.150 4.473 4.320 0.005 0.000 0.239 42 A C 0.459 178.063 177.584 0.034 0.000 1.061 42 A CA 0.480 52.541 52.037 0.039 0.000 0.758 42 A CB 0.159 19.179 19.000 0.033 0.000 0.991 42 A HN 0.282 nan 8.150 nan 0.000 0.502 43 T N 0.127 114.678 114.554 -0.006 0.000 2.916 43 T HA 0.668 5.021 4.350 0.005 0.000 0.305 43 T C -0.888 173.778 174.700 -0.056 0.000 1.119 43 T CA -0.931 61.110 62.100 -0.099 0.000 1.008 43 T CB 1.351 70.115 68.868 -0.173 0.000 1.129 43 T HN 0.605 nan 8.240 nan 0.000 0.480 44 N N 0.567 119.217 118.700 -0.083 0.000 2.430 44 N HA 0.401 5.144 4.740 0.005 0.000 0.290 44 N C -1.978 173.540 175.510 0.013 0.000 1.063 44 N CA -0.712 52.335 53.050 -0.005 0.000 0.883 44 N CB 2.063 40.562 38.487 0.020 0.000 1.465 44 N HN 0.755 nan 8.380 nan 0.000 0.493 45 Y N 2.190 122.450 120.300 -0.066 0.000 2.313 45 Y HA 0.363 4.915 4.550 0.004 0.000 0.332 45 Y C -0.543 175.348 175.900 -0.015 0.000 1.071 45 Y CA -0.565 57.505 58.100 -0.050 0.000 1.169 45 Y CB 0.731 39.168 38.460 -0.039 0.000 1.192 45 Y HN 0.457 nan 8.280 nan 0.000 0.487 46 N N 5.801 124.096 118.700 -0.676 0.000 2.589 46 N HA 0.207 4.950 4.740 0.005 0.000 0.232 46 N C 0.395 175.411 175.510 -0.823 0.000 1.015 46 N CA 0.250 52.991 53.050 -0.515 0.000 0.931 46 N CB 1.669 40.001 38.487 -0.258 0.000 1.150 46 N HN 0.894 nan 8.380 nan 0.000 0.512 47 A N 2.142 124.578 122.820 -0.640 0.000 1.933 47 A HA -0.079 4.244 4.320 0.005 0.000 0.218 47 A C 2.105 179.567 177.584 -0.203 0.000 1.175 47 A CA 1.901 53.693 52.037 -0.408 0.000 0.628 47 A CB -0.776 18.191 19.000 -0.055 0.000 0.814 47 A HN 0.590 nan 8.150 nan 0.000 0.444 48 G N 0.753 109.453 108.800 -0.167 0.000 2.553 48 G HA2 -0.323 3.640 3.960 0.005 0.000 0.218 48 G HA3 -0.323 3.640 3.960 0.005 0.000 0.218 48 G C 1.013 175.863 174.900 -0.084 0.000 1.195 48 G CA 1.578 46.623 45.100 -0.093 0.000 0.779 48 G HN 0.723 nan 8.290 nan 0.000 0.577 49 D N -1.893 118.437 120.400 -0.117 0.000 2.479 49 D HA 0.115 4.758 4.640 0.005 0.000 0.218 49 D C 0.996 177.246 176.300 -0.083 0.000 1.177 49 D CA -0.522 53.431 54.000 -0.079 0.000 0.830 49 D CB -0.233 40.531 40.800 -0.060 0.000 1.014 49 D HN 0.356 nan 8.370 nan 0.000 0.503 50 R N -0.301 120.118 120.500 -0.135 0.000 3.770 50 R HA -0.141 4.202 4.340 0.005 0.000 0.305 50 R C -0.252 176.088 176.300 0.067 0.000 1.184 50 R CA 1.009 57.116 56.100 0.011 0.000 0.823 50 R CB -2.699 27.658 30.300 0.096 0.000 1.285 50 R HN 0.519 nan 8.270 nan 0.000 0.499 51 S N -1.212 114.440 115.700 -0.080 0.000 2.718 51 S HA 0.741 5.214 4.470 0.005 0.000 0.300 51 S C 0.092 174.717 174.600 0.042 0.000 1.117 51 S CA -0.608 57.604 58.200 0.019 0.000 1.002 51 S CB 2.804 65.987 63.200 -0.029 0.000 1.092 51 S HN 0.090 nan 8.310 nan 0.000 0.542 52 T N 1.537 116.171 114.554 0.133 0.000 2.876 52 T HA 0.493 4.846 4.350 0.005 0.000 0.289 52 T C -1.629 173.059 174.700 -0.021 0.000 1.014 52 T CA -0.742 61.369 62.100 0.018 0.000 0.986 52 T CB 1.323 70.125 68.868 -0.111 0.000 1.021 52 T HN 0.630 nan 8.240 nan 0.000 0.458 53 D N 1.753 122.099 120.400 -0.089 0.000 2.198 53 D HA 0.353 4.996 4.640 0.005 0.000 0.245 53 D C -0.909 175.340 176.300 -0.084 0.000 1.079 53 D CA -0.034 53.998 54.000 0.054 0.000 0.854 53 D CB 1.233 42.110 40.800 0.128 0.000 1.148 53 D HN 0.437 nan 8.370 nan 0.000 0.456 54 Y N 0.378 120.786 120.300 0.180 0.000 2.409 54 Y HA 0.488 5.042 4.550 0.007 0.000 0.343 54 Y C 1.160 177.144 175.900 0.140 0.000 0.973 54 Y CA -0.228 57.959 58.100 0.144 0.000 1.064 54 Y CB 2.158 40.699 38.460 0.136 0.000 1.207 54 Y HN 0.660 nan 8.280 nan 0.000 0.452 55 G N 1.978 110.921 108.800 0.238 0.000 2.681 55 G HA2 -0.299 3.664 3.960 0.005 0.000 0.220 55 G HA3 -0.299 3.664 3.960 0.005 0.000 0.220 55 G C 0.547 175.480 174.900 0.055 0.000 1.353 55 G CA -0.067 45.120 45.100 0.144 0.000 0.872 55 G HN 0.859 nan 8.290 nan 0.000 0.557 56 I N -0.524 119.994 120.570 -0.086 0.000 2.454 56 I HA 0.109 4.282 4.170 0.005 0.000 0.254 56 I C 1.919 177.829 176.117 -0.344 0.000 1.156 56 I CA 1.528 62.660 61.300 -0.280 0.000 1.433 56 I CB -0.146 37.558 38.000 -0.493 0.000 1.082 56 I HN 0.399 nan 8.210 nan 0.000 0.432 57 F N 0.264 120.236 119.950 0.037 0.000 2.678 57 F HA 0.206 4.736 4.527 0.006 0.000 0.305 57 F C 0.573 176.476 175.800 0.172 0.000 1.090 57 F CA -0.485 57.507 58.000 -0.014 0.000 1.272 57 F CB 0.323 39.312 39.000 -0.018 0.000 1.060 57 F HN -0.046 nan 8.300 nan 0.000 0.576 58 Q N 1.274 121.273 119.800 0.331 0.000 2.453 58 Q HA -0.196 4.147 4.340 0.005 0.000 0.330 58 Q C -0.380 175.920 176.000 0.501 0.000 1.417 58 Q CA 0.648 56.660 55.803 0.349 0.000 0.902 58 Q CB -1.878 27.037 28.738 0.295 0.000 1.154 58 Q HN 0.515 nan 8.270 nan 0.000 0.395 59 I N 0.973 121.845 120.570 0.503 0.000 2.474 59 I HA 0.122 4.295 4.170 0.005 0.000 0.287 59 I C 1.219 177.622 176.117 0.477 0.000 1.048 59 I CA -0.097 61.489 61.300 0.476 0.000 1.383 59 I CB 0.749 38.983 38.000 0.389 0.000 1.412 59 I HN 0.157 nan 8.210 nan 0.000 0.531 60 N N 3.345 122.356 118.700 0.518 0.000 2.498 60 N HA 0.069 4.812 4.740 0.005 0.000 0.287 60 N C 0.781 176.517 175.510 0.376 0.000 1.097 60 N CA -0.174 53.133 53.050 0.428 0.000 0.973 60 N CB 1.492 40.218 38.487 0.398 0.000 1.153 60 N HN 0.691 nan 8.380 nan 0.000 0.472 61 S N 2.785 118.652 115.700 0.278 0.000 2.562 61 S HA -0.016 4.457 4.470 0.005 0.000 0.221 61 S C 1.653 176.230 174.600 -0.039 0.000 0.975 61 S CA 0.103 58.410 58.200 0.178 0.000 0.918 61 S CB 0.088 63.468 63.200 0.299 0.000 0.772 61 S HN 0.702 nan 8.310 nan 0.000 0.531 62 R N 0.007 120.387 120.500 -0.201 0.000 2.093 62 R HA 0.069 4.412 4.340 0.005 0.000 0.224 62 R C 1.251 177.091 176.300 -0.767 0.000 1.101 62 R CA 1.381 57.158 56.100 -0.539 0.000 0.979 62 R CB -0.183 29.613 30.300 -0.841 0.000 0.877 62 R HN 0.574 nan 8.270 nan 0.000 0.441 63 Y N -3.019 117.075 120.300 -0.343 0.000 2.558 63 Y HA 0.137 4.690 4.550 0.005 0.000 0.273 63 Y C 1.207 176.635 175.900 -0.787 0.000 1.100 63 Y CA -0.007 57.639 58.100 -0.756 0.000 1.276 63 Y CB 0.215 37.814 38.460 -1.435 0.000 1.196 63 Y HN 0.041 nan 8.280 nan 0.000 0.527 64 W N -0.963 120.391 121.300 0.090 0.000 2.893 64 W HA 0.263 4.925 4.660 0.005 0.000 0.253 64 W C 0.340 176.853 176.519 -0.010 0.000 1.171 64 W CA -0.179 57.191 57.345 0.042 0.000 1.480 64 W CB 0.260 29.765 29.460 0.075 0.000 0.963 64 W HN -0.075 nan 8.180 nan 0.000 0.637 65 c N -0.059 118.654 118.600 0.188 0.000 2.779 65 c HA 0.677 5.250 4.570 0.005 0.000 0.314 65 c C -0.433 173.654 174.090 -0.006 0.000 1.231 65 c CA -1.254 55.113 56.329 0.063 0.000 1.652 65 c CB 0.911 43.443 42.510 0.038 0.000 2.198 65 c HN 0.167 nan 8.230 nan 0.000 0.483 66 N N 1.039 119.713 118.700 -0.043 0.000 2.426 66 N HA 0.435 5.178 4.740 0.005 0.000 0.275 66 N C 0.147 175.618 175.510 -0.067 0.000 1.019 66 N CA -0.075 52.947 53.050 -0.046 0.000 0.941 66 N CB 1.067 39.533 38.487 -0.035 0.000 1.123 66 N HN 0.872 nan 8.380 nan 0.000 0.486 67 D N 1.805 122.188 120.400 -0.027 0.000 2.469 67 D HA 0.210 4.853 4.640 0.005 0.000 0.213 67 D C 1.161 177.471 176.300 0.017 0.000 1.135 67 D CA 0.314 54.306 54.000 -0.014 0.000 0.834 67 D CB -0.235 40.612 40.800 0.078 0.000 1.009 67 D HN 0.672 nan 8.370 nan 0.000 0.507 68 G N 1.380 110.185 108.800 0.009 0.000 2.304 68 G HA2 -0.390 3.573 3.960 0.005 0.000 0.252 68 G HA3 -0.390 3.573 3.960 0.005 0.000 0.252 68 G C 0.814 175.726 174.900 0.019 0.000 1.014 68 G CA 0.709 45.815 45.100 0.010 0.000 0.619 68 G HN 0.499 nan 8.290 nan 0.000 0.525 69 K N 0.577 121.001 120.400 0.039 0.000 2.506 69 K HA 0.473 4.796 4.320 0.005 0.000 0.204 69 K C 0.073 176.706 176.600 0.056 0.000 1.045 69 K CA 0.234 56.545 56.287 0.041 0.000 1.074 69 K CB 0.638 33.163 32.500 0.042 0.000 0.842 69 K HN 0.196 nan 8.250 nan 0.000 0.514 70 T N 4.467 119.048 114.554 0.044 0.000 2.733 70 T HA 0.308 4.661 4.350 0.005 0.000 0.294 70 T C -2.487 172.203 174.700 -0.016 0.000 0.956 70 T CA -1.633 60.484 62.100 0.029 0.000 0.987 70 T CB 1.014 69.892 68.868 0.017 0.000 0.920 70 T HN 0.069 nan 8.240 nan 0.000 0.470 71 P HA 0.269 nan 4.420 nan 0.000 0.271 71 P C 0.973 178.229 177.300 -0.073 0.000 1.218 71 P CA 0.132 63.212 63.100 -0.034 0.000 0.780 71 P CB 0.627 32.316 31.700 -0.019 0.000 0.901 72 G N 1.141 109.895 108.800 -0.077 0.000 2.184 72 G HA2 -0.225 3.738 3.960 0.005 0.000 0.264 72 G HA3 -0.225 3.738 3.960 0.005 0.000 0.264 72 G C 0.484 175.277 174.900 -0.179 0.000 0.975 72 G CA 0.172 45.203 45.100 -0.115 0.000 0.642 72 G HN 0.905 nan 8.290 nan 0.000 0.536 73 A N -0.475 122.250 122.820 -0.159 0.000 2.567 73 A HA 0.546 4.869 4.320 0.005 0.000 0.240 73 A C 1.471 178.958 177.584 -0.161 0.000 1.053 73 A CA 0.950 52.877 52.037 -0.183 0.000 0.755 73 A CB 0.651 19.585 19.000 -0.110 0.000 0.978 73 A HN 1.050 nan 8.150 nan 0.000 0.507 74 V N 2.090 121.882 119.914 -0.205 0.000 3.263 74 V HA 0.011 4.134 4.120 0.005 0.000 0.248 74 V C 1.112 177.095 176.094 -0.186 0.000 1.145 74 V CA 0.790 62.984 62.300 -0.176 0.000 1.107 74 V CB -1.172 30.527 31.823 -0.207 0.000 0.797 74 V HN 1.051 nan 8.190 nan 0.000 0.467 75 N N 0.627 119.211 118.700 -0.193 0.000 2.705 75 N HA -0.260 4.483 4.740 0.005 0.000 0.255 75 N C 0.857 176.147 175.510 -0.367 0.000 1.008 75 N CA 0.785 53.712 53.050 -0.206 0.000 0.742 75 N CB -0.858 37.521 38.487 -0.179 0.000 0.906 75 N HN 0.557 nan 8.380 nan 0.000 0.541 76 A N -0.868 121.817 122.820 -0.225 0.000 2.067 76 A HA -0.089 4.234 4.320 0.005 0.000 0.219 76 A C 2.311 179.895 177.584 0.001 0.000 1.158 76 A CA 1.396 53.353 52.037 -0.132 0.000 0.661 76 A CB -0.336 18.642 19.000 -0.036 0.000 0.801 76 A HN 0.667 nan 8.150 nan 0.000 0.452 77 c N -1.756 116.904 118.600 0.100 0.000 2.562 77 c HA 0.209 4.782 4.570 0.005 0.000 0.266 77 c C 0.653 174.808 174.090 0.109 0.000 1.382 77 c CA 0.079 56.494 56.329 0.143 0.000 1.742 77 c CB -1.903 40.714 42.510 0.179 0.000 1.812 77 c HN 0.802 nan 8.230 nan 0.000 0.559 78 H N -0.750 118.373 119.070 0.089 0.000 2.677 78 H HA -0.147 4.413 4.556 0.005 0.000 0.321 78 H C -0.386 174.966 175.328 0.040 0.000 1.171 78 H CA 0.513 56.592 56.048 0.051 0.000 1.139 78 H CB -1.480 28.307 29.762 0.042 0.000 1.515 78 H HN 0.463 nan 8.280 nan 0.000 0.423 79 L N 0.041 121.306 121.223 0.070 0.000 2.422 79 L HA 0.398 4.741 4.340 0.005 0.000 0.264 79 L C 0.304 177.177 176.870 0.004 0.000 0.984 79 L CA -0.881 53.988 54.840 0.048 0.000 0.819 79 L CB 2.129 44.219 42.059 0.052 0.000 1.330 79 L HN 0.269 nan 8.230 nan 0.000 0.410 80 S N 0.423 116.116 115.700 -0.012 0.000 2.560 80 S HA 0.003 4.476 4.470 0.005 0.000 0.284 80 S C 1.131 175.662 174.600 -0.115 0.000 1.327 80 S CA -0.575 57.592 58.200 -0.055 0.000 1.055 80 S CB 0.771 63.946 63.200 -0.042 0.000 0.868 80 S HN 0.757 nan 8.310 nan 0.000 0.506 81 c N 3.450 121.908 118.600 -0.237 0.000 2.432 81 c HA -0.021 4.552 4.570 0.005 0.000 0.282 81 c C 2.940 176.784 174.090 -0.411 0.000 1.388 81 c CA 0.932 56.968 56.329 -0.489 0.000 1.777 81 c CB -1.882 39.946 42.510 -1.136 0.000 1.882 81 c HN 1.029 nan 8.230 nan 0.000 0.520 82 S N 1.505 117.067 115.700 -0.230 0.000 2.474 82 S HA -0.039 4.434 4.470 0.005 0.000 0.235 82 S C 1.792 176.368 174.600 -0.040 0.000 0.997 82 S CA 1.219 59.362 58.200 -0.096 0.000 0.949 82 S CB -0.343 62.827 63.200 -0.050 0.000 0.766 82 S HN 0.601 nan 8.310 nan 0.000 0.517 83 A N 1.270 124.065 122.820 -0.041 0.000 2.172 83 A HA 0.315 4.638 4.320 0.005 0.000 0.216 83 A C 1.918 179.513 177.584 0.019 0.000 1.154 83 A CA 0.709 52.744 52.037 -0.003 0.000 0.701 83 A CB -0.580 18.422 19.000 0.003 0.000 0.789 83 A HN 0.620 nan 8.150 nan 0.000 0.465 84 L N -0.956 120.278 121.223 0.018 0.000 2.629 84 L HA 0.229 4.573 4.340 0.005 0.000 0.230 84 L C 0.821 177.755 176.870 0.106 0.000 1.151 84 L CA 0.057 54.943 54.840 0.077 0.000 0.924 84 L CB 0.023 42.154 42.059 0.121 0.000 1.137 84 L HN 0.307 nan 8.230 nan 0.000 0.457 85 L N -0.934 120.342 121.223 0.087 0.000 2.959 85 L HA 0.235 4.578 4.340 0.005 0.000 0.259 85 L C 0.572 177.482 176.870 0.067 0.000 1.185 85 L CA -0.107 54.795 54.840 0.104 0.000 0.998 85 L CB 0.352 42.490 42.059 0.132 0.000 1.337 85 L HN 0.278 nan 8.230 nan 0.000 0.555 86 Q N 0.103 119.935 119.800 0.053 0.000 2.382 86 Q HA 0.030 4.373 4.340 0.005 0.000 0.229 86 Q C 0.156 176.186 176.000 0.050 0.000 1.006 86 Q CA -0.365 55.463 55.803 0.041 0.000 0.916 86 Q CB 1.337 30.095 28.738 0.032 0.000 1.235 86 Q HN 0.025 nan 8.270 nan 0.000 0.512 87 D N 0.117 120.537 120.400 0.033 0.000 2.194 87 D HA -0.090 4.554 4.640 0.005 0.000 0.204 87 D C 0.170 176.513 176.300 0.071 0.000 0.964 87 D CA 0.760 54.775 54.000 0.025 0.000 0.846 87 D CB 0.072 40.851 40.800 -0.034 0.000 0.962 87 D HN 0.347 nan 8.370 nan 0.000 0.490 88 N N 1.382 120.115 118.700 0.055 0.000 2.420 88 N HA -0.000 4.743 4.740 0.005 0.000 0.262 88 N C 0.835 176.386 175.510 0.069 0.000 1.144 88 N CA -0.030 53.059 53.050 0.066 0.000 0.952 88 N CB 0.688 39.194 38.487 0.032 0.000 1.081 88 N HN 0.145 nan 8.380 nan 0.000 0.480 89 I N 1.374 121.990 120.570 0.075 0.000 3.861 89 I HA 0.231 4.404 4.170 0.005 0.000 0.329 89 I C 1.506 177.618 176.117 -0.008 0.000 1.321 89 I CA -0.361 60.946 61.300 0.011 0.000 1.126 89 I CB 0.102 38.052 38.000 -0.083 0.000 1.018 89 I HN 0.324 nan 8.210 nan 0.000 0.407 90 A N 1.876 124.694 122.820 -0.004 0.000 1.908 90 A HA -0.216 4.107 4.320 0.005 0.000 0.218 90 A C 1.961 179.533 177.584 -0.019 0.000 1.181 90 A CA 2.241 54.264 52.037 -0.023 0.000 0.627 90 A CB -0.567 18.423 19.000 -0.016 0.000 0.818 90 A HN 0.514 nan 8.150 nan 0.000 0.445 91 D N -0.170 120.232 120.400 0.003 0.000 2.144 91 D HA -0.005 4.638 4.640 0.005 0.000 0.200 91 D C 2.277 178.594 176.300 0.029 0.000 0.978 91 D CA 1.317 55.325 54.000 0.013 0.000 0.833 91 D CB -0.391 40.423 40.800 0.023 0.000 0.961 91 D HN 0.429 nan 8.370 nan 0.000 0.470 92 A N 0.879 123.730 122.820 0.052 0.000 1.883 92 A HA -0.160 4.163 4.320 0.005 0.000 0.217 92 A C 2.551 180.213 177.584 0.129 0.000 1.186 92 A CA 1.290 53.402 52.037 0.124 0.000 0.624 92 A CB -0.795 18.277 19.000 0.120 0.000 0.822 92 A HN 0.145 nan 8.150 nan 0.000 0.444 93 V N -0.280 119.661 119.914 0.046 0.000 2.427 93 V HA -0.213 3.910 4.120 0.005 0.000 0.248 93 V C 3.032 179.004 176.094 -0.203 0.000 1.051 93 V CA 1.789 64.022 62.300 -0.111 0.000 1.048 93 V CB -1.133 30.592 31.823 -0.164 0.000 0.666 93 V HN 0.628 nan 8.190 nan 0.000 0.456 94 A N -1.215 121.532 122.820 -0.122 0.000 1.933 94 A HA -0.293 4.030 4.320 0.005 0.000 0.218 94 A C 2.409 179.938 177.584 -0.091 0.000 1.175 94 A CA 2.166 54.135 52.037 -0.115 0.000 0.628 94 A CB -1.080 17.891 19.000 -0.048 0.000 0.814 94 A HN 0.609 nan 8.150 nan 0.000 0.444 95 c N -1.059 117.515 118.600 -0.044 0.000 2.486 95 c HA 0.262 4.835 4.570 0.005 0.000 0.279 95 c C 3.166 177.188 174.090 -0.113 0.000 1.302 95 c CA 0.913 57.229 56.329 -0.023 0.000 1.720 95 c CB -1.243 41.297 42.510 0.051 0.000 2.030 95 c HN 0.678 nan 8.230 nan 0.000 0.490 96 A N 0.551 123.294 122.820 -0.128 0.000 1.940 96 A HA -0.209 4.114 4.320 0.005 0.000 0.219 96 A C 2.191 179.687 177.584 -0.147 0.000 1.176 96 A CA 1.950 53.891 52.037 -0.160 0.000 0.631 96 A CB -0.602 18.038 19.000 -0.600 0.000 0.814 96 A HN 0.765 nan 8.150 nan 0.000 0.446 97 K N -1.008 119.220 120.400 -0.286 0.000 2.057 97 K HA -0.185 4.138 4.320 0.005 0.000 0.207 97 K C 2.334 178.937 176.600 0.005 0.000 1.049 97 K CA 1.536 57.656 56.287 -0.279 0.000 0.931 97 K CB -0.155 31.962 32.500 -0.639 0.000 0.714 97 K HN 0.347 nan 8.250 nan 0.000 0.440 98 R N 1.390 121.862 120.500 -0.046 0.000 2.083 98 R HA -0.116 4.228 4.340 0.005 0.000 0.237 98 R C 1.882 178.121 176.300 -0.101 0.000 1.137 98 R CA 1.468 57.574 56.100 0.011 0.000 0.951 98 R CB -0.839 29.495 30.300 0.058 0.000 0.851 98 R HN -0.017 nan 8.270 nan 0.000 0.434 99 V N 0.632 120.297 119.914 -0.415 0.000 2.287 99 V HA -0.229 3.894 4.120 0.005 0.000 0.248 99 V C 2.193 178.108 176.094 -0.299 0.000 1.053 99 V CA 1.897 63.706 62.300 -0.818 0.000 1.027 99 V CB -0.663 30.454 31.823 -1.176 0.000 0.646 99 V HN 0.468 nan 8.190 nan 0.000 0.447 100 V N -1.920 117.959 119.914 -0.058 0.000 3.573 100 V HA 0.098 4.221 4.120 0.005 0.000 0.270 100 V C 2.045 178.177 176.094 0.064 0.000 1.221 100 V CA 0.906 63.225 62.300 0.032 0.000 1.163 100 V CB -0.903 31.021 31.823 0.168 0.000 0.847 100 V HN 0.393 nan 8.190 nan 0.000 0.468 101 R N 0.436 120.991 120.500 0.091 0.000 2.276 101 R HA 0.090 4.433 4.340 0.005 0.000 0.203 101 R C 0.136 176.466 176.300 0.050 0.000 1.017 101 R CA 0.380 56.528 56.100 0.081 0.000 1.010 101 R CB -0.075 30.295 30.300 0.117 0.000 0.900 101 R HN 0.544 nan 8.270 nan 0.000 0.469 102 D N 0.152 120.581 120.400 0.048 0.000 2.344 102 D HA 0.044 4.687 4.640 0.005 0.000 0.244 102 D C -1.402 174.897 176.300 -0.001 0.000 1.134 102 D CA -1.904 52.122 54.000 0.042 0.000 0.930 102 D CB 0.662 41.511 40.800 0.082 0.000 1.175 102 D HN -0.154 nan 8.370 nan 0.000 0.437 103 P HA -0.141 nan 4.420 nan 0.000 0.216 103 P C 1.100 178.377 177.300 -0.038 0.000 1.150 103 P CA 1.193 64.280 63.100 -0.022 0.000 0.837 103 P CB 0.300 31.990 31.700 -0.018 0.000 0.786 104 Q N -0.713 119.061 119.800 -0.043 0.000 2.226 104 Q HA -0.014 4.329 4.340 0.005 0.000 0.204 104 Q C 1.357 177.301 176.000 -0.094 0.000 0.975 104 Q CA 1.110 56.879 55.803 -0.057 0.000 0.866 104 Q CB -0.543 28.159 28.738 -0.060 0.000 0.915 104 Q HN 0.266 nan 8.270 nan 0.000 0.440 105 G N 1.027 109.766 108.800 -0.101 0.000 2.547 105 G HA2 -0.366 3.597 3.960 0.005 0.000 0.271 105 G HA3 -0.366 3.597 3.960 0.005 0.000 0.271 105 G C 0.445 175.230 174.900 -0.190 0.000 1.209 105 G CA 0.101 45.113 45.100 -0.146 0.000 0.959 105 G HN 0.405 nan 8.290 nan 0.000 0.563 106 I N 1.128 121.485 120.570 -0.355 0.000 2.830 106 I HA 0.018 4.191 4.170 0.005 0.000 0.263 106 I C 2.720 178.682 176.117 -0.259 0.000 1.230 106 I CA 1.267 62.315 61.300 -0.419 0.000 1.480 106 I CB -0.186 37.146 38.000 -1.113 0.000 1.095 106 I HN 0.505 nan 8.210 nan 0.000 0.455 107 R N 0.569 120.928 120.500 -0.236 0.000 2.303 107 R HA -0.131 4.212 4.340 0.005 0.000 0.225 107 R C 2.183 178.533 176.300 0.084 0.000 1.114 107 R CA 0.954 57.094 56.100 0.066 0.000 1.007 107 R CB -0.368 29.975 30.300 0.070 0.000 0.861 107 R HN 0.433 nan 8.270 nan 0.000 0.471 108 A N 0.250 123.053 122.820 -0.028 0.000 2.070 108 A HA -0.121 4.202 4.320 0.005 0.000 0.220 108 A C 0.286 177.796 177.584 -0.124 0.000 1.159 108 A CA 0.586 52.523 52.037 -0.167 0.000 0.656 108 A CB -0.091 18.639 19.000 -0.451 0.000 0.800 108 A HN 0.278 nan 8.150 nan 0.000 0.453 109 W N 0.207 121.532 121.300 0.041 0.000 2.291 109 W HA 0.391 5.054 4.660 0.005 0.000 0.312 109 W C 0.557 177.169 176.519 0.155 0.000 1.061 109 W CA -0.762 56.647 57.345 0.107 0.000 1.296 109 W CB 1.253 30.784 29.460 0.119 0.000 1.223 109 W HN 0.000 nan 8.180 nan 0.000 0.421 110 V N 3.407 123.499 119.914 0.297 0.000 2.594 110 V HA -0.305 3.818 4.120 0.005 0.000 0.253 110 V C 2.312 178.525 176.094 0.197 0.000 1.069 110 V CA 2.222 64.649 62.300 0.212 0.000 1.082 110 V CB -1.171 30.731 31.823 0.133 0.000 0.680 110 V HN 0.698 nan 8.190 nan 0.000 0.469 111 A N -0.376 122.584 122.820 0.234 0.000 1.948 111 A HA -0.304 4.019 4.320 0.005 0.000 0.220 111 A C 1.941 179.610 177.584 0.141 0.000 1.177 111 A CA 2.139 54.275 52.037 0.165 0.000 0.636 111 A CB -0.926 18.207 19.000 0.221 0.000 0.815 111 A HN 0.758 nan 8.150 nan 0.000 0.449 112 W N 0.643 121.996 121.300 0.088 0.000 2.358 112 W HA -0.173 4.491 4.660 0.005 0.000 0.303 112 W C 2.343 178.861 176.519 -0.002 0.000 1.208 112 W CA 1.965 59.326 57.345 0.027 0.000 1.274 112 W CB -0.116 29.365 29.460 0.034 0.000 1.138 112 W HN 0.282 nan 8.180 nan 0.000 0.515 113 R N -0.071 120.493 120.500 0.106 0.000 2.075 113 R HA -0.139 4.204 4.340 0.005 0.000 0.232 113 R C 1.957 178.133 176.300 -0.208 0.000 1.126 113 R CA 1.662 57.706 56.100 -0.093 0.000 0.963 113 R CB -0.775 29.572 30.300 0.079 0.000 0.858 113 R HN 0.179 nan 8.270 nan 0.000 0.435 114 N N 0.378 118.996 118.700 -0.138 0.000 2.216 114 N HA -0.088 4.655 4.740 0.005 0.000 0.183 114 N C 1.303 176.636 175.510 -0.295 0.000 1.017 114 N CA 1.078 54.020 53.050 -0.181 0.000 0.861 114 N CB 0.096 38.502 38.487 -0.135 0.000 0.986 114 N HN 0.223 nan 8.380 nan 0.000 0.428 115 R N -1.102 119.173 120.500 -0.374 0.000 2.404 115 R HA 0.341 4.684 4.340 0.005 0.000 0.237 115 R C 0.935 176.985 176.300 -0.416 0.000 0.907 115 R CA 0.091 55.883 56.100 -0.514 0.000 1.063 115 R CB -0.040 29.702 30.300 -0.930 0.000 1.134 115 R HN 0.229 nan 8.270 nan 0.000 0.529 116 c N -0.192 118.082 118.600 -0.544 0.000 3.060 116 c HA 0.183 4.756 4.570 0.005 0.000 0.548 116 c C 1.106 174.715 174.090 -0.801 0.000 1.317 116 c CA -0.367 55.606 56.329 -0.592 0.000 2.592 116 c CB 0.230 42.248 42.510 -0.820 0.000 3.519 116 c HN 0.396 nan 8.230 nan 0.000 0.524 117 Q N 2.133 121.179 119.800 -1.256 0.000 2.315 117 Q HA 0.036 4.379 4.340 0.005 0.000 0.289 117 Q C -0.045 175.712 176.000 -0.406 0.000 1.044 117 Q CA 0.922 56.133 55.803 -0.985 0.000 0.920 117 Q CB -0.086 28.143 28.738 -0.849 0.000 1.214 117 Q HN 0.642 nan 8.270 nan 0.000 0.392 118 N N 1.996 120.564 118.700 -0.220 0.000 2.710 118 N HA -0.263 4.480 4.740 0.005 0.000 0.249 118 N C -1.188 174.262 175.510 -0.101 0.000 1.059 118 N CA 0.675 53.660 53.050 -0.109 0.000 0.720 118 N CB -0.549 37.886 38.487 -0.087 0.000 0.983 118 N HN 0.535 nan 8.380 nan 0.000 0.544 119 R N -0.175 120.263 120.500 -0.104 0.000 2.888 119 R HA 0.325 4.668 4.340 0.005 0.000 0.266 119 R C -0.935 175.363 176.300 -0.004 0.000 1.020 119 R CA -0.976 55.089 56.100 -0.059 0.000 0.963 119 R CB 0.931 31.192 30.300 -0.066 0.000 1.197 119 R HN -0.027 nan 8.270 nan 0.000 0.481 120 D N 1.451 121.859 120.400 0.013 0.000 2.346 120 D HA 0.060 4.703 4.640 0.005 0.000 0.260 120 D C 0.676 177.026 176.300 0.082 0.000 1.252 120 D CA -0.078 53.942 54.000 0.034 0.000 0.895 120 D CB 1.115 41.922 40.800 0.010 0.000 1.097 120 D HN 0.387 nan 8.370 nan 0.000 0.489 121 V N 1.659 121.661 119.914 0.145 0.000 3.376 121 V HA 0.275 4.399 4.120 0.005 0.000 0.313 121 V C 1.718 177.969 176.094 0.261 0.000 1.393 121 V CA -0.176 62.315 62.300 0.317 0.000 1.125 121 V CB -0.249 31.800 31.823 0.377 0.000 1.037 121 V HN 0.280 nan 8.190 nan 0.000 0.440 122 R N 1.861 122.431 120.500 0.115 0.000 2.127 122 R HA -0.167 4.176 4.340 0.005 0.000 0.238 122 R C 2.360 178.684 176.300 0.039 0.000 1.134 122 R CA 1.974 58.125 56.100 0.085 0.000 0.975 122 R CB -0.513 29.814 30.300 0.044 0.000 0.865 122 R HN 0.855 nan 8.270 nan 0.000 0.447 123 Q N 0.032 119.789 119.800 -0.071 0.000 2.234 123 Q HA -0.228 4.115 4.340 0.005 0.000 0.206 123 Q C 1.023 176.921 176.000 -0.170 0.000 0.980 123 Q CA 1.618 57.319 55.803 -0.171 0.000 0.869 123 Q CB -0.303 28.247 28.738 -0.312 0.000 0.912 123 Q HN 0.460 nan 8.270 nan 0.000 0.436 124 Y N 0.879 121.233 120.300 0.089 0.000 2.373 124 Y HA -0.072 4.480 4.550 0.004 0.000 0.293 124 Y C 2.293 178.235 175.900 0.070 0.000 1.129 124 Y CA 1.174 59.335 58.100 0.102 0.000 1.226 124 Y CB 0.231 38.775 38.460 0.139 0.000 1.000 124 Y HN 0.248 nan 8.280 nan 0.000 0.549 125 V N -3.676 116.347 119.914 0.181 0.000 3.578 125 V HA 0.192 4.316 4.120 0.005 0.000 0.290 125 V C 0.407 176.540 176.094 0.065 0.000 1.376 125 V CA -0.316 62.052 62.300 0.114 0.000 1.083 125 V CB -0.194 31.698 31.823 0.115 0.000 0.911 125 V HN -0.063 nan 8.190 nan 0.000 0.433 126 Q N 2.068 121.897 119.800 0.049 0.000 2.263 126 Q HA 0.384 4.728 4.340 0.005 0.000 0.289 126 Q C 1.435 177.447 176.000 0.021 0.000 1.061 126 Q CA 1.476 57.294 55.803 0.026 0.000 0.927 126 Q CB 0.316 29.058 28.738 0.007 0.000 1.154 126 Q HN 1.008 nan 8.270 nan 0.000 0.378 127 G N 1.738 110.549 108.800 0.019 0.000 2.176 127 G HA2 -0.308 3.655 3.960 0.005 0.000 0.253 127 G HA3 -0.308 3.655 3.960 0.005 0.000 0.253 127 G C 0.808 175.717 174.900 0.014 0.000 0.979 127 G CA 0.135 45.243 45.100 0.014 0.000 0.641 127 G HN 0.652 nan 8.290 nan 0.000 0.530 128 c N 0.902 119.513 118.600 0.019 0.000 2.618 128 c HA 0.540 5.113 4.570 0.005 0.000 0.264 128 c C 2.301 176.399 174.090 0.013 0.000 1.334 128 c CA 0.714 57.051 56.329 0.014 0.000 1.731 128 c CB -0.971 41.549 42.510 0.016 0.000 1.852 128 c HN 2.087 nan 8.230 nan 0.000 0.566 129 G N 1.172 109.981 108.800 0.016 0.000 2.160 129 G HA2 -0.167 3.796 3.960 0.005 0.000 0.244 129 G HA3 -0.167 3.796 3.960 0.005 0.000 0.244 129 G C 0.064 174.974 174.900 0.017 0.000 1.022 129 G CA 0.554 45.662 45.100 0.015 0.000 0.741 129 G HN 0.856 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.316 62.300 0.027 0.000 1.235 130 V CB 0.000 31.842 31.823 0.031 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556