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 2uuc_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.013 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 R N -0.101 120.390 120.500 -0.015 0.000 2.119 3 R HA 0.057 4.397 4.340 -0.000 0.000 0.222 3 R C 2.110 178.401 176.300 -0.015 0.000 1.088 3 R CA 1.511 57.601 56.100 -0.018 0.000 0.984 3 R CB -0.011 30.278 30.300 -0.019 0.000 0.884 3 R HN 0.599 nan 8.270 nan 0.000 0.447 4 R N -0.363 120.130 120.500 -0.012 0.000 2.052 4 R HA 0.022 4.362 4.340 -0.000 0.000 0.226 4 R C 0.571 176.867 176.300 -0.008 0.000 1.145 4 R CA 0.907 57.001 56.100 -0.010 0.000 0.952 4 R CB 0.255 30.550 30.300 -0.008 0.000 0.847 4 R HN -0.086 nan 8.270 nan 0.000 0.431 5 R N 0.230 120.726 120.500 -0.006 0.000 2.739 5 R HA 0.190 4.530 4.340 -0.000 0.000 0.271 5 R C -1.520 174.779 176.300 -0.003 0.000 1.010 5 R CA -0.720 55.377 56.100 -0.004 0.000 0.897 5 R CB 1.166 31.464 30.300 -0.003 0.000 1.236 5 R HN 0.094 nan 8.270 nan 0.000 0.466 6 R N 1.999 122.499 120.500 -0.000 0.000 2.446 6 R HA 0.125 4.465 4.340 -0.000 0.000 0.325 6 R C -0.337 175.964 176.300 0.001 0.000 0.997 6 R CA 0.456 56.557 56.100 0.002 0.000 1.010 6 R CB 0.029 30.332 30.300 0.005 0.000 0.946 6 R HN 0.609 nan 8.270 nan 0.000 0.422 7 A N 4.896 127.716 122.820 0.000 0.000 2.561 7 A HA -0.038 4.282 4.320 -0.000 0.000 0.234 7 A C -0.220 177.364 177.584 -0.000 0.000 1.055 7 A CA 0.238 52.274 52.037 -0.001 0.000 0.756 7 A CB 0.152 19.151 19.000 -0.002 0.000 0.986 7 A HN 0.826 nan 8.150 nan 0.000 0.505 8 E N 1.174 121.374 120.200 -0.001 0.000 2.259 8 E HA 0.317 4.667 4.350 -0.000 0.000 0.281 8 E C -0.542 176.058 176.600 -0.001 0.000 1.037 8 E CA -0.612 55.788 56.400 0.000 0.000 0.854 8 E CB 1.017 30.717 29.700 0.000 0.000 1.051 8 E HN 0.421 nan 8.360 nan 0.000 0.409 9 V N 4.250 124.164 119.914 -0.001 0.000 2.420 9 V HA -0.055 4.065 4.120 -0.000 0.000 0.274 9 V C 0.896 176.989 176.094 -0.002 0.000 1.003 9 V CA 0.155 62.453 62.300 -0.003 0.000 1.092 9 V CB -0.513 31.309 31.823 -0.002 0.000 1.002 9 V HN 0.647 nan 8.190 nan 0.000 0.473 10 R N 3.936 124.434 120.500 -0.004 0.000 2.501 10 R HA -0.043 4.297 4.340 -0.000 0.000 0.319 10 R C 0.192 176.490 176.300 -0.002 0.000 0.913 10 R CA -0.050 56.048 56.100 -0.004 0.000 1.104 10 R CB 0.165 30.461 30.300 -0.007 0.000 0.901 10 R HN 0.736 nan 8.270 nan 0.000 0.407 11 Q N 3.746 123.546 119.800 0.001 0.000 2.286 11 Q HA 0.252 4.592 4.340 -0.000 0.000 0.257 11 Q C -0.585 175.417 176.000 0.004 0.000 0.941 11 Q CA 0.005 55.810 55.803 0.004 0.000 0.912 11 Q CB 1.065 29.806 28.738 0.006 0.000 1.192 11 Q HN 0.550 nan 8.270 nan 0.000 0.410 12 L N 2.223 123.450 121.223 0.006 0.000 2.387 12 L HA 0.388 4.728 4.340 -0.000 0.000 0.266 12 L C 0.225 177.102 176.870 0.012 0.000 1.059 12 L CA -1.128 53.716 54.840 0.006 0.000 0.801 12 L CB 1.157 43.218 42.059 0.003 0.000 1.223 12 L HN 0.451 nan 8.230 nan 0.000 0.456 13 Q N 2.443 122.250 119.800 0.013 0.000 2.286 13 Q HA 0.270 4.610 4.340 -0.000 0.000 0.257 13 Q C -2.198 173.819 176.000 0.029 0.000 0.941 13 Q CA -1.716 54.099 55.803 0.020 0.000 0.912 13 Q CB 1.133 29.882 28.738 0.020 0.000 1.192 13 Q HN 0.250 nan 8.270 nan 0.000 0.410 14 P HA -0.083 nan 4.420 nan 0.000 0.269 14 P C -0.128 177.215 177.300 0.072 0.000 1.209 14 P CA -0.254 62.878 63.100 0.053 0.000 0.776 14 P CB 0.670 32.402 31.700 0.053 0.000 0.876 15 D N 1.679 122.137 120.400 0.096 0.000 2.474 15 D HA -0.090 4.550 4.640 -0.000 0.000 0.232 15 D C 0.962 177.358 176.300 0.159 0.000 1.177 15 D CA 0.147 54.238 54.000 0.152 0.000 0.876 15 D CB 0.460 41.392 40.800 0.219 0.000 1.208 15 D HN 0.095 nan 8.370 nan 0.000 0.464 16 L N 3.039 124.375 121.223 0.189 0.000 2.585 16 L HA 0.063 4.403 4.340 -0.000 0.000 0.226 16 L C 1.581 178.496 176.870 0.076 0.000 1.113 16 L CA 0.275 55.184 54.840 0.115 0.000 0.876 16 L CB -0.418 41.699 42.059 0.098 0.000 1.072 16 L HN 0.350 nan 8.230 nan 0.000 0.468 17 V N -2.489 117.524 119.914 0.165 0.000 3.307 17 V HA 0.009 4.129 4.120 -0.000 0.000 0.244 17 V C 1.194 177.258 176.094 -0.050 0.000 1.196 17 V CA 0.499 62.805 62.300 0.010 0.000 1.132 17 V CB 0.211 31.987 31.823 -0.079 0.000 0.875 17 V HN 0.218 nan 8.190 nan 0.000 0.468 18 Y N 0.218 120.582 120.300 0.107 0.000 2.527 18 Y HA 0.526 5.076 4.550 -0.000 0.000 0.247 18 Y C 1.876 177.820 175.900 0.072 0.000 1.138 18 Y CA -0.082 58.072 58.100 0.091 0.000 1.228 18 Y CB 0.436 38.970 38.460 0.124 0.000 1.252 18 Y HN 0.228 nan 8.280 nan 0.000 0.531 19 G N 1.071 109.994 108.800 0.206 0.000 2.233 19 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.270 19 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.270 19 G C -0.196 174.782 174.900 0.131 0.000 1.011 19 G CA 0.782 45.960 45.100 0.131 0.000 0.762 19 G HN 0.373 nan 8.290 nan 0.000 0.511 20 D N -0.185 120.312 120.400 0.162 0.000 2.233 20 D HA 0.404 5.044 4.640 -0.000 0.000 0.240 20 D C 1.859 178.206 176.300 0.078 0.000 1.074 20 D CA 0.089 54.162 54.000 0.121 0.000 0.838 20 D CB 1.757 42.637 40.800 0.133 0.000 1.124 20 D HN 0.341 nan 8.370 nan 0.000 0.475 21 V N 2.983 122.936 119.914 0.065 0.000 2.548 21 V HA -0.139 3.981 4.120 -0.000 0.000 0.249 21 V C 2.198 178.317 176.094 0.042 0.000 1.055 21 V CA 0.733 63.059 62.300 0.044 0.000 1.065 21 V CB -0.663 31.183 31.823 0.039 0.000 0.681 21 V HN 0.481 nan 8.190 nan 0.000 0.462 22 L N 0.125 121.393 121.223 0.074 0.000 2.275 22 L HA 0.017 4.357 4.340 -0.000 0.000 0.215 22 L C 2.306 179.258 176.870 0.137 0.000 1.119 22 L CA 1.630 56.546 54.840 0.127 0.000 0.790 22 L CB -0.384 41.784 42.059 0.182 0.000 0.919 22 L HN 0.179 nan 8.230 nan 0.000 0.443 23 V N -1.177 118.718 119.914 -0.032 0.000 2.407 23 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 23 V C 2.373 178.282 176.094 -0.309 0.000 1.041 23 V CA 1.928 64.005 62.300 -0.372 0.000 1.040 23 V CB -0.597 31.005 31.823 -0.368 0.000 0.671 23 V HN 0.502 nan 8.190 nan 0.000 0.455 24 T N 0.686 115.161 114.554 -0.132 0.000 2.746 24 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 24 T C 2.105 176.748 174.700 -0.095 0.000 1.039 24 T CA 1.551 63.588 62.100 -0.105 0.000 1.142 24 T CB -0.505 68.344 68.868 -0.032 0.000 0.866 24 T HN 0.539 nan 8.240 nan 0.000 0.444 25 A N 1.677 124.478 122.820 -0.032 0.000 1.859 25 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 25 A C 2.025 179.613 177.584 0.006 0.000 1.209 25 A CA 1.987 54.026 52.037 0.004 0.000 0.639 25 A CB -1.278 17.756 19.000 0.055 0.000 0.835 25 A HN 0.445 nan 8.150 nan 0.000 0.450 26 F N 0.759 120.628 119.950 -0.135 0.000 2.126 26 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 26 F C 2.078 177.704 175.800 -0.290 0.000 1.096 26 F CA 1.455 59.356 58.000 -0.166 0.000 1.255 26 F CB -0.171 38.735 39.000 -0.156 0.000 0.997 26 F HN 0.173 nan 8.300 nan 0.000 0.479 27 I N 0.709 121.046 120.570 -0.388 0.000 2.151 27 I HA -0.374 3.796 4.170 -0.000 0.000 0.243 27 I C 2.077 178.016 176.117 -0.297 0.000 1.080 27 I CA 1.517 62.569 61.300 -0.415 0.000 1.339 27 I CB -1.652 36.159 38.000 -0.315 0.000 1.039 27 I HN 0.237 nan 8.210 nan 0.000 0.409 28 N N 1.253 119.830 118.700 -0.204 0.000 2.104 28 N HA -0.181 4.559 4.740 -0.000 0.000 0.190 28 N C 1.691 177.101 175.510 -0.166 0.000 1.024 28 N CA 1.128 54.090 53.050 -0.146 0.000 0.853 28 N CB -0.319 38.111 38.487 -0.095 0.000 1.008 28 N HN 0.355 nan 8.380 nan 0.000 0.424 29 K N 1.078 121.351 120.400 -0.211 0.000 2.147 29 K HA 0.039 4.359 4.320 -0.000 0.000 0.205 29 K C 2.099 178.549 176.600 -0.249 0.000 1.049 29 K CA 0.401 56.565 56.287 -0.206 0.000 0.936 29 K CB -0.301 32.078 32.500 -0.202 0.000 0.722 29 K HN 0.335 nan 8.250 nan 0.000 0.446 30 I N 0.769 121.123 120.570 -0.361 0.000 2.439 30 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 30 I C 1.537 177.552 176.117 -0.171 0.000 1.139 30 I CA 0.017 61.136 61.300 -0.302 0.000 1.438 30 I CB -0.111 37.667 38.000 -0.371 0.000 1.085 30 I HN 0.169 nan 8.210 nan 0.000 0.427 31 M N 2.125 121.633 119.600 -0.154 0.000 2.249 31 M HA 0.090 4.570 4.480 -0.000 0.000 0.340 31 M C -0.252 176.006 176.300 -0.072 0.000 1.166 31 M CA 0.923 56.165 55.300 -0.096 0.000 1.115 31 M CB 0.388 32.937 32.600 -0.086 0.000 1.606 31 M HN 0.053 nan 8.290 nan 0.000 0.448 32 R N 2.762 123.232 120.500 -0.050 0.000 2.807 32 R HA 0.292 4.632 4.340 -0.000 0.000 0.276 32 R C -0.662 175.622 176.300 -0.027 0.000 0.979 32 R CA -0.889 55.189 56.100 -0.036 0.000 0.928 32 R CB 1.229 31.511 30.300 -0.030 0.000 1.191 32 R HN 0.858 nan 8.270 nan 0.000 0.471 33 D N 0.892 121.279 120.400 -0.022 0.000 2.782 33 D HA -0.202 4.438 4.640 -0.000 0.000 0.231 33 D C 0.800 177.090 176.300 -0.016 0.000 1.163 33 D CA 1.846 55.836 54.000 -0.016 0.000 0.680 33 D CB -1.099 39.694 40.800 -0.012 0.000 1.062 33 D HN 1.083 nan 8.370 nan 0.000 0.425 34 G N -0.069 108.719 108.800 -0.021 0.000 2.203 34 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.263 34 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.263 34 G C 0.427 175.317 174.900 -0.016 0.000 1.012 34 G CA 0.666 45.755 45.100 -0.020 0.000 0.749 34 G HN 0.502 nan 8.290 nan 0.000 0.512 35 K N 0.092 120.481 120.400 -0.018 0.000 3.006 35 K HA 0.206 4.526 4.320 -0.000 0.000 0.265 35 K C 1.801 178.393 176.600 -0.013 0.000 1.279 35 K CA 0.137 56.417 56.287 -0.012 0.000 1.229 35 K CB 0.271 32.765 32.500 -0.011 0.000 1.555 35 K HN 0.284 nan 8.250 nan 0.000 0.300 36 K N 1.398 121.790 120.400 -0.013 0.000 2.127 36 K HA -0.275 4.045 4.320 -0.000 0.000 0.208 36 K C 1.399 178.001 176.600 0.004 0.000 1.047 36 K CA 1.751 58.030 56.287 -0.013 0.000 0.927 36 K CB -0.072 32.424 32.500 -0.006 0.000 0.716 36 K HN 0.384 nan 8.250 nan 0.000 0.450 37 N N -0.414 118.295 118.700 0.016 0.000 2.048 37 N HA -0.178 4.562 4.740 -0.000 0.000 0.193 37 N C 1.713 177.244 175.510 0.035 0.000 1.061 37 N CA 1.398 54.469 53.050 0.035 0.000 0.849 37 N CB -0.246 38.260 38.487 0.031 0.000 1.044 37 N HN 0.171 nan 8.380 nan 0.000 0.429 38 L N 1.791 123.027 121.223 0.022 0.000 2.040 38 L HA -0.284 4.056 4.340 -0.000 0.000 0.228 38 L C 2.202 179.080 176.870 0.014 0.000 1.092 38 L CA 2.370 57.221 54.840 0.018 0.000 0.805 38 L CB -1.406 40.657 42.059 0.006 0.000 0.905 38 L HN 0.296 nan 8.230 nan 0.000 0.443 39 A N -0.221 122.593 122.820 -0.009 0.000 1.849 39 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 39 A C 2.523 180.095 177.584 -0.021 0.000 1.225 39 A CA 3.362 55.377 52.037 -0.037 0.000 0.653 39 A CB -1.724 17.234 19.000 -0.071 0.000 0.844 39 A HN 0.878 nan 8.150 nan 0.000 0.453 40 A N -0.411 122.397 122.820 -0.019 0.000 1.923 40 A HA -0.360 3.960 4.320 -0.000 0.000 0.222 40 A C 2.252 179.873 177.584 0.062 0.000 1.258 40 A CA 3.094 55.125 52.037 -0.011 0.000 0.670 40 A CB -0.803 18.259 19.000 0.103 0.000 0.834 40 A HN 0.704 nan 8.150 nan 0.000 0.470 41 R N -0.245 120.335 120.500 0.133 0.000 2.097 41 R HA -0.176 4.164 4.340 -0.000 0.000 0.236 41 R C 2.078 178.449 176.300 0.117 0.000 1.135 41 R CA 2.233 58.433 56.100 0.167 0.000 0.934 41 R CB -0.598 29.765 30.300 0.105 0.000 0.846 41 R HN 0.553 nan 8.270 nan 0.000 0.431 42 I N 0.366 120.977 120.570 0.068 0.000 2.113 42 I HA -0.361 3.809 4.170 -0.000 0.000 0.242 42 I C 2.353 178.514 176.117 0.073 0.000 1.057 42 I CA 1.810 63.142 61.300 0.054 0.000 1.314 42 I CB -0.551 37.469 38.000 0.034 0.000 1.022 42 I HN 0.259 nan 8.210 nan 0.000 0.408 43 F N 1.369 121.248 119.950 -0.118 0.000 2.025 43 F HA -0.310 4.217 4.527 -0.000 0.000 0.297 43 F C 2.496 178.224 175.800 -0.120 0.000 1.132 43 F CA 1.631 59.533 58.000 -0.164 0.000 1.191 43 F CB -1.147 37.630 39.000 -0.372 0.000 0.963 43 F HN -0.004 nan 8.300 nan 0.000 0.481 44 Y N 0.600 120.833 120.300 -0.111 0.000 2.102 44 Y HA -0.344 4.206 4.550 -0.000 0.000 0.280 44 Y C 2.461 178.262 175.900 -0.165 0.000 1.178 44 Y CA 1.170 59.155 58.100 -0.191 0.000 1.146 44 Y CB -0.729 37.740 38.460 0.015 0.000 0.968 44 Y HN 0.134 nan 8.280 nan 0.000 0.504 45 D N -0.083 120.358 120.400 0.067 0.000 2.123 45 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 45 D C 2.201 178.477 176.300 -0.041 0.000 0.992 45 D CA 1.410 55.422 54.000 0.021 0.000 0.833 45 D CB -0.595 40.221 40.800 0.027 0.000 0.954 45 D HN 0.369 nan 8.370 nan 0.000 0.455 46 A N -0.001 122.766 122.820 -0.088 0.000 2.019 46 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 46 A C 2.355 179.842 177.584 -0.161 0.000 1.164 46 A CA 1.027 53.003 52.037 -0.102 0.000 0.644 46 A CB -0.747 18.221 19.000 -0.052 0.000 0.805 46 A HN 0.354 nan 8.150 nan 0.000 0.449 47 C N -1.086 118.051 119.300 -0.272 0.000 2.475 47 C HA 0.040 4.500 4.460 -0.000 0.000 0.279 47 C C 2.616 177.569 174.990 -0.061 0.000 1.322 47 C CA 1.098 59.978 59.018 -0.229 0.000 1.734 47 C CB -0.691 26.885 27.740 -0.273 0.000 2.005 47 C HN 0.515 nan 8.230 nan 0.000 0.495 48 K N 1.348 121.730 120.400 -0.030 0.000 2.097 48 K HA 0.086 4.406 4.320 -0.000 0.000 0.205 48 K C 1.503 178.104 176.600 0.001 0.000 1.050 48 K CA 1.134 57.422 56.287 0.000 0.000 0.938 48 K CB -0.466 32.039 32.500 0.007 0.000 0.718 48 K HN 0.472 nan 8.250 nan 0.000 0.442 49 I N 0.645 121.210 120.570 -0.009 0.000 2.756 49 I HA -0.181 3.989 4.170 -0.000 0.000 0.262 49 I C 1.204 177.341 176.117 0.033 0.000 1.225 49 I CA 0.491 61.795 61.300 0.007 0.000 1.472 49 I CB -0.201 37.788 38.000 -0.018 0.000 1.094 49 I HN 0.050 nan 8.210 nan 0.000 0.454 50 I N -0.080 120.501 120.570 0.019 0.000 2.480 50 I HA -0.122 4.048 4.170 -0.000 0.000 0.251 50 I C 2.522 178.660 176.117 0.034 0.000 1.124 50 I CA 1.052 62.373 61.300 0.035 0.000 1.444 50 I CB -1.188 36.824 38.000 0.019 0.000 1.098 50 I HN 0.282 nan 8.210 nan 0.000 0.428 51 Q N 0.992 120.808 119.800 0.027 0.000 1.990 51 Q HA -0.214 4.126 4.340 -0.000 0.000 0.200 51 Q C 2.019 178.035 176.000 0.026 0.000 0.980 51 Q CA 1.402 57.222 55.803 0.029 0.000 0.832 51 Q CB -0.317 28.437 28.738 0.026 0.000 0.897 51 Q HN 0.518 nan 8.270 nan 0.000 0.427 52 E N 0.370 120.584 120.200 0.024 0.000 2.463 52 E HA -0.164 4.186 4.350 -0.000 0.000 0.201 52 E C 0.985 177.602 176.600 0.030 0.000 1.045 52 E CA 0.743 57.158 56.400 0.024 0.000 0.872 52 E CB 0.202 29.916 29.700 0.022 0.000 0.797 52 E HN 0.023 nan 8.360 nan 0.000 0.538 53 K N -0.560 119.862 120.400 0.036 0.000 2.520 53 K HA 0.122 4.442 4.320 -0.000 0.000 0.206 53 K C -1.106 175.513 176.600 0.032 0.000 1.122 53 K CA 0.090 56.400 56.287 0.039 0.000 1.045 53 K CB 1.224 33.761 32.500 0.063 0.000 0.932 53 K HN -0.153 nan 8.250 nan 0.000 0.571 54 T N -0.853 113.718 114.554 0.029 0.000 3.798 54 T HA 0.127 4.477 4.350 -0.000 0.000 0.339 54 T C 0.462 175.178 174.700 0.025 0.000 0.967 54 T CA -0.523 61.593 62.100 0.026 0.000 1.046 54 T CB 1.514 70.400 68.868 0.030 0.000 1.092 54 T HN 0.143 nan 8.240 nan 0.000 0.465 55 G N 2.153 110.966 108.800 0.021 0.000 2.537 55 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.220 55 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.220 55 G C 0.497 175.412 174.900 0.025 0.000 1.111 55 G CA 0.791 45.903 45.100 0.020 0.000 0.748 55 G HN 0.651 nan 8.290 nan 0.000 0.564 56 Q N 0.390 120.207 119.800 0.029 0.000 2.354 56 Q HA 0.326 4.666 4.340 -0.000 0.000 0.244 56 Q C -0.336 175.693 176.000 0.048 0.000 0.969 56 Q CA -0.266 55.558 55.803 0.036 0.000 0.885 56 Q CB 0.880 29.639 28.738 0.035 0.000 1.241 56 Q HN 0.480 nan 8.270 nan 0.000 0.461 57 E N 2.888 123.125 120.200 0.062 0.000 2.373 57 E HA -0.010 4.340 4.350 -0.000 0.000 0.267 57 E C -1.674 174.988 176.600 0.102 0.000 1.032 57 E CA -1.520 54.934 56.400 0.090 0.000 0.889 57 E CB 0.371 30.137 29.700 0.110 0.000 0.984 57 E HN 0.414 nan 8.360 nan 0.000 0.425 58 P HA -0.233 nan 4.420 nan 0.000 0.213 58 P C 1.564 178.911 177.300 0.079 0.000 1.170 58 P CA 0.967 64.106 63.100 0.066 0.000 0.898 58 P CB 0.121 31.835 31.700 0.023 0.000 0.787 59 L N 0.264 121.544 121.223 0.095 0.000 2.064 59 L HA -0.197 4.143 4.340 -0.000 0.000 0.216 59 L C 2.604 179.576 176.870 0.169 0.000 1.077 59 L CA 2.089 56.975 54.840 0.078 0.000 0.766 59 L CB -1.376 40.808 42.059 0.209 0.000 0.890 59 L HN -0.149 nan 8.230 nan 0.000 0.435 60 K N -1.215 119.270 120.400 0.141 0.000 1.991 60 K HA -0.183 4.137 4.320 -0.000 0.000 0.212 60 K C 1.936 178.584 176.600 0.080 0.000 1.049 60 K CA 2.114 58.461 56.287 0.101 0.000 0.932 60 K CB -0.368 32.180 32.500 0.080 0.000 0.717 60 K HN 0.296 nan 8.250 nan 0.000 0.441 61 V N 1.325 121.288 119.914 0.080 0.000 2.252 61 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 61 V C 2.031 178.157 176.094 0.054 0.000 1.056 61 V CA 2.056 64.390 62.300 0.057 0.000 1.022 61 V CB -0.636 31.223 31.823 0.060 0.000 0.641 61 V HN 0.297 nan 8.190 nan 0.000 0.445 62 F N 1.390 121.303 119.950 -0.063 0.000 2.021 62 F HA -0.330 4.197 4.527 -0.000 0.000 0.297 62 F C 2.502 178.238 175.800 -0.107 0.000 1.152 62 F CA 2.394 60.328 58.000 -0.111 0.000 1.201 62 F CB -0.718 38.221 39.000 -0.101 0.000 0.951 62 F HN 0.030 nan 8.300 nan 0.000 0.504 63 K N -0.617 119.701 120.400 -0.138 0.000 2.077 63 K HA -0.335 3.985 4.320 -0.000 0.000 0.213 63 K C 2.098 178.576 176.600 -0.203 0.000 1.051 63 K CA 2.045 58.200 56.287 -0.219 0.000 0.929 63 K CB -0.510 31.983 32.500 -0.012 0.000 0.715 63 K HN 0.354 nan 8.250 nan 0.000 0.451 64 Q N 0.855 120.588 119.800 -0.111 0.000 2.050 64 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 64 Q C 1.903 177.834 176.000 -0.115 0.000 0.980 64 Q CA 2.072 57.825 55.803 -0.084 0.000 0.840 64 Q CB -0.397 28.319 28.738 -0.037 0.000 0.898 64 Q HN 0.315 nan 8.270 nan 0.000 0.424 65 A N -0.481 122.250 122.820 -0.148 0.000 1.877 65 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 65 A C 2.322 179.794 177.584 -0.188 0.000 1.186 65 A CA 1.788 53.740 52.037 -0.142 0.000 0.620 65 A CB -0.998 17.918 19.000 -0.140 0.000 0.822 65 A HN 0.269 nan 8.150 nan 0.000 0.443 66 V N 0.216 119.918 119.914 -0.354 0.000 2.287 66 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 66 V C 2.621 178.610 176.094 -0.175 0.000 1.053 66 V CA 2.514 64.610 62.300 -0.340 0.000 1.027 66 V CB -0.832 30.654 31.823 -0.560 0.000 0.646 66 V HN 0.743 nan 8.190 nan 0.000 0.447 67 E N 0.846 120.950 120.200 -0.160 0.000 2.160 67 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 67 E C 1.924 178.496 176.600 -0.048 0.000 0.991 67 E CA 1.625 57.973 56.400 -0.087 0.000 0.810 67 E CB -0.348 29.308 29.700 -0.074 0.000 0.742 67 E HN 0.586 nan 8.360 nan 0.000 0.466 68 N N -0.687 117.985 118.700 -0.047 0.000 2.354 68 N HA -0.053 4.687 4.740 -0.000 0.000 0.179 68 N C 1.252 176.772 175.510 0.018 0.000 1.021 68 N CA 0.987 54.027 53.050 -0.016 0.000 0.887 68 N CB 0.308 38.783 38.487 -0.020 0.000 0.974 68 N HN 0.113 nan 8.380 nan 0.000 0.437 69 V N 1.078 121.012 119.914 0.034 0.000 3.541 69 V HA 0.015 4.135 4.120 -0.000 0.000 0.267 69 V C 0.634 176.852 176.094 0.206 0.000 1.213 69 V CA 0.472 62.850 62.300 0.131 0.000 1.149 69 V CB -0.342 31.582 31.823 0.168 0.000 0.822 69 V HN 0.115 nan 8.190 nan 0.000 0.462 70 K N 3.296 123.754 120.400 0.097 0.000 2.378 70 K HA 0.182 4.502 4.320 -0.000 0.000 0.288 70 K C -2.373 174.299 176.600 0.121 0.000 1.057 70 K CA -1.290 55.047 56.287 0.082 0.000 0.971 70 K CB 0.489 32.996 32.500 0.010 0.000 0.975 70 K HN 0.208 nan 8.250 nan 0.000 0.475 71 P HA 0.097 nan 4.420 nan 0.000 0.276 71 P C -0.492 176.859 177.300 0.085 0.000 1.243 71 P CA -0.198 63.012 63.100 0.184 0.000 0.768 71 P CB 1.039 32.934 31.700 0.325 0.000 0.856 72 R N 1.865 122.399 120.500 0.056 0.000 2.246 72 R HA 0.248 4.588 4.340 -0.000 0.000 0.199 72 R C 0.833 177.144 176.300 0.018 0.000 0.984 72 R CA 0.655 56.770 56.100 0.026 0.000 1.015 72 R CB 0.005 30.313 30.300 0.014 0.000 0.930 72 R HN 0.447 nan 8.270 nan 0.000 0.475 73 M N 0.693 120.311 119.600 0.029 0.000 2.465 73 M HA 0.163 4.643 4.480 -0.000 0.000 0.284 73 M C -1.926 174.396 176.300 0.036 0.000 1.212 73 M CA -0.485 54.823 55.300 0.014 0.000 0.910 73 M CB 2.466 35.064 32.600 -0.003 0.000 1.725 73 M HN 0.045 nan 8.290 nan 0.000 0.477 74 E N 1.892 122.107 120.200 0.025 0.000 2.413 74 E HA 0.587 4.936 4.350 -0.000 0.000 0.277 74 E C -1.792 174.821 176.600 0.022 0.000 0.958 74 E CA -1.175 55.254 56.400 0.049 0.000 0.779 74 E CB 2.210 31.963 29.700 0.089 0.000 1.278 74 E HN 0.498 nan 8.360 nan 0.000 0.456 75 V N 2.206 122.143 119.914 0.039 0.000 2.385 75 V HA 0.398 4.518 4.120 -0.000 0.000 0.269 75 V C -0.611 175.520 176.094 0.062 0.000 1.043 75 V CA -0.300 62.022 62.300 0.037 0.000 0.906 75 V CB 0.630 32.482 31.823 0.049 0.000 0.995 75 V HN 0.696 nan 8.190 nan 0.000 0.467 76 R N 4.931 125.460 120.500 0.047 0.000 2.247 76 R HA 0.378 4.718 4.340 -0.000 0.000 0.329 76 R C 0.124 176.529 176.300 0.175 0.000 1.014 76 R CA -0.135 56.031 56.100 0.110 0.000 0.907 76 R CB 1.198 31.565 30.300 0.112 0.000 1.146 76 R HN 0.842 nan 8.270 nan 0.000 0.499 77 S N 2.631 118.437 115.700 0.176 0.000 2.552 77 S HA 0.085 4.555 4.470 -0.000 0.000 0.289 77 S C -0.334 174.408 174.600 0.237 0.000 1.304 77 S CA 0.201 58.517 58.200 0.193 0.000 1.063 77 S CB 0.360 63.648 63.200 0.147 0.000 0.848 77 S HN 0.493 nan 8.310 nan 0.000 0.499 78 R N 3.089 123.734 120.500 0.241 0.000 2.522 78 R HA 0.205 4.545 4.340 -0.000 0.000 0.273 78 R C -0.924 175.437 176.300 0.102 0.000 1.133 78 R CA -0.715 55.510 56.100 0.209 0.000 0.969 78 R CB 1.280 31.835 30.300 0.426 0.000 1.235 78 R HN 0.985 nan 8.270 nan 0.000 0.433 79 R N 1.391 121.886 120.500 -0.008 0.000 2.528 79 R HA 0.561 4.901 4.340 -0.000 0.000 0.271 79 R C 0.003 176.197 176.300 -0.176 0.000 1.056 79 R CA -0.496 55.531 56.100 -0.121 0.000 1.117 79 R CB 0.964 31.194 30.300 -0.117 0.000 1.085 79 R HN 0.248 nan 8.270 nan 0.000 0.530 80 V N -2.121 117.625 119.914 -0.280 0.000 2.793 80 V HA 0.457 4.577 4.120 -0.000 0.000 0.361 80 V C 0.255 176.204 176.094 -0.243 0.000 1.298 80 V CA -0.192 61.940 62.300 -0.281 0.000 1.343 80 V CB 0.175 31.756 31.823 -0.405 0.000 1.410 80 V HN 1.201 nan 8.190 nan 0.000 0.656 81 G N -0.214 108.468 108.800 -0.197 0.000 2.636 81 G HA2 0.367 4.327 3.960 -0.000 0.000 0.261 81 G HA3 0.367 4.327 3.960 -0.000 0.000 0.261 81 G C 0.874 175.679 174.900 -0.158 0.000 1.018 81 G CA 0.374 45.384 45.100 -0.150 0.000 1.308 81 G HN 2.278 nan 8.290 nan 0.000 0.514 82 G N -0.739 107.968 108.800 -0.156 0.000 3.006 82 G HA2 0.588 4.548 3.960 -0.000 0.000 0.195 82 G HA3 0.588 4.548 3.960 -0.000 0.000 0.195 82 G C 0.480 175.288 174.900 -0.154 0.000 1.034 82 G CA 1.463 46.483 45.100 -0.133 0.000 0.807 82 G HN 2.866 nan 8.290 nan 0.000 0.469 83 A N -0.663 121.995 122.820 -0.270 0.000 2.452 83 A HA 0.599 4.919 4.320 -0.000 0.000 0.294 83 A C -1.790 175.577 177.584 -0.361 0.000 1.010 83 A CA -0.346 51.545 52.037 -0.243 0.000 0.613 83 A CB -0.015 18.899 19.000 -0.143 0.000 1.363 83 A HN 0.560 nan 8.150 nan 0.000 0.463 84 N N 0.822 119.434 118.700 -0.146 0.000 2.438 84 N HA 0.461 5.201 4.740 -0.000 0.000 0.282 84 N C -1.550 174.067 175.510 0.177 0.000 1.037 84 N CA 0.260 53.282 53.050 -0.047 0.000 0.942 84 N CB 0.948 39.458 38.487 0.037 0.000 1.136 84 N HN 0.583 nan 8.380 nan 0.000 0.481 85 Y N 0.667 120.970 120.300 0.004 0.000 2.328 85 Y HA 0.134 4.684 4.550 -0.000 0.000 0.336 85 Y C 0.427 176.369 175.900 0.071 0.000 0.960 85 Y CA -1.218 56.853 58.100 -0.048 0.000 1.134 85 Y CB 1.655 39.959 38.460 -0.261 0.000 1.166 85 Y HN 0.161 nan 8.280 nan 0.000 0.464 86 Q N 3.677 123.642 119.800 0.275 0.000 2.318 86 Q HA 0.034 4.374 4.340 -0.000 0.000 0.270 86 Q C -0.461 175.666 176.000 0.212 0.000 1.237 86 Q CA 0.134 56.066 55.803 0.215 0.000 0.937 86 Q CB 0.149 28.993 28.738 0.178 0.000 1.375 86 Q HN 0.369 nan 8.270 nan 0.000 0.452 87 V N 6.745 126.753 119.914 0.157 0.000 2.348 87 V HA 0.188 4.308 4.120 -0.000 0.000 0.270 87 V C -1.728 174.344 176.094 -0.036 0.000 1.037 87 V CA -1.636 60.705 62.300 0.069 0.000 0.872 87 V CB 1.023 32.877 31.823 0.052 0.000 1.002 87 V HN 0.537 nan 8.190 nan 0.000 0.464 88 P HA 0.233 nan 4.420 nan 0.000 0.268 88 P C -0.775 176.450 177.300 -0.125 0.000 1.204 88 P CA 0.091 63.153 63.100 -0.063 0.000 0.768 88 P CB 0.894 32.562 31.700 -0.052 0.000 0.842 89 M N 0.692 120.219 119.600 -0.123 0.000 2.569 89 M HA 0.288 4.768 4.480 -0.000 0.000 0.279 89 M C 0.117 176.362 176.300 -0.091 0.000 1.253 89 M CA -0.858 54.345 55.300 -0.162 0.000 0.867 89 M CB 2.738 35.174 32.600 -0.273 0.000 1.727 89 M HN 0.267 nan 8.290 nan 0.000 0.467 90 E N 0.856 121.007 120.200 -0.082 0.000 2.408 90 E HA 0.279 4.629 4.350 -0.000 0.000 0.259 90 E C -1.028 175.553 176.600 -0.031 0.000 1.110 90 E CA -0.226 56.148 56.400 -0.044 0.000 0.929 90 E CB 1.091 30.770 29.700 -0.036 0.000 0.971 90 E HN 0.267 nan 8.360 nan 0.000 0.438 91 V N 2.220 122.126 119.914 -0.013 0.000 2.370 91 V HA 0.054 4.174 4.120 -0.000 0.000 0.283 91 V C 0.310 176.399 176.094 -0.009 0.000 1.023 91 V CA -0.527 61.769 62.300 -0.006 0.000 0.857 91 V CB 1.434 33.260 31.823 0.005 0.000 0.985 91 V HN 0.697 nan 8.190 nan 0.000 0.443 92 S N 8.300 123.996 115.700 -0.007 0.000 2.558 92 S HA 0.068 4.538 4.470 -0.000 0.000 0.293 92 S C -0.557 174.034 174.600 -0.016 0.000 1.292 92 S CA -0.374 57.823 58.200 -0.005 0.000 1.063 92 S CB 0.788 63.989 63.200 0.002 0.000 0.831 92 S HN 0.679 nan 8.310 nan 0.000 0.499 93 P HA -0.230 nan 4.420 nan 0.000 0.215 93 P C 1.518 178.801 177.300 -0.027 0.000 1.163 93 P CA 1.446 64.535 63.100 -0.017 0.000 0.894 93 P CB -0.060 31.633 31.700 -0.010 0.000 0.791 94 R N 0.716 121.203 120.500 -0.023 0.000 2.094 94 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 94 R C 2.629 178.899 176.300 -0.049 0.000 1.137 94 R CA 2.068 58.150 56.100 -0.029 0.000 0.943 94 R CB -1.336 28.953 30.300 -0.019 0.000 0.850 94 R HN -0.018 nan 8.270 nan 0.000 0.433 95 R N 0.018 120.488 120.500 -0.050 0.000 2.091 95 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 95 R C 2.338 178.562 176.300 -0.126 0.000 1.136 95 R CA 2.068 58.120 56.100 -0.080 0.000 0.959 95 R CB -0.207 30.059 30.300 -0.056 0.000 0.856 95 R HN 0.488 nan 8.270 nan 0.000 0.437 96 Q N 0.223 119.967 119.800 -0.094 0.000 1.998 96 Q HA -0.330 4.010 4.340 -0.000 0.000 0.209 96 Q C 2.225 178.142 176.000 -0.139 0.000 1.002 96 Q CA 2.422 58.162 55.803 -0.105 0.000 0.858 96 Q CB -0.282 28.425 28.738 -0.052 0.000 0.932 96 Q HN 0.472 nan 8.270 nan 0.000 0.416 97 Q N 0.264 120.006 119.800 -0.097 0.000 2.062 97 Q HA -0.253 4.087 4.340 -0.000 0.000 0.209 97 Q C 2.109 178.036 176.000 -0.120 0.000 0.996 97 Q CA 2.284 58.033 55.803 -0.090 0.000 0.859 97 Q CB -0.108 28.596 28.738 -0.057 0.000 0.920 97 Q HN 0.270 nan 8.270 nan 0.000 0.415 98 S N 1.003 116.624 115.700 -0.133 0.000 2.359 98 S HA -0.209 4.261 4.470 -0.000 0.000 0.222 98 S C 1.974 176.404 174.600 -0.284 0.000 1.038 98 S CA 1.684 59.789 58.200 -0.159 0.000 1.051 98 S CB -0.581 62.534 63.200 -0.142 0.000 0.944 98 S HN 0.394 nan 8.310 nan 0.000 0.433 99 L N 1.254 122.205 121.223 -0.453 0.000 2.013 99 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 99 L C 2.828 179.157 176.870 -0.902 0.000 1.073 99 L CA 1.253 55.508 54.840 -0.975 0.000 0.753 99 L CB -0.945 40.354 42.059 -1.266 0.000 0.890 99 L HN 0.358 nan 8.230 nan 0.000 0.432 100 A N 0.654 123.231 122.820 -0.405 0.000 1.842 100 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 100 A C 2.216 179.811 177.584 0.019 0.000 1.206 100 A CA 1.989 53.983 52.037 -0.071 0.000 0.630 100 A CB -1.036 17.928 19.000 -0.061 0.000 0.839 100 A HN 0.358 nan 8.150 nan 0.000 0.447 101 L N -1.197 120.031 121.223 0.008 0.000 2.013 101 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 101 L C 2.849 179.801 176.870 0.138 0.000 1.073 101 L CA 2.078 57.023 54.840 0.175 0.000 0.753 101 L CB -0.683 41.492 42.059 0.194 0.000 0.890 101 L HN 0.515 nan 8.230 nan 0.000 0.432 102 R N -0.301 120.183 120.500 -0.025 0.000 2.096 102 R HA -0.226 4.114 4.340 -0.000 0.000 0.240 102 R C 2.281 178.661 176.300 0.134 0.000 1.139 102 R CA 2.073 58.157 56.100 -0.027 0.000 0.952 102 R CB -0.276 29.929 30.300 -0.159 0.000 0.854 102 R HN 0.342 nan 8.270 nan 0.000 0.436 103 W N 0.944 122.276 121.300 0.053 0.000 2.363 103 W HA -0.122 4.538 4.660 -0.000 0.000 0.296 103 W C 2.051 178.617 176.519 0.077 0.000 1.212 103 W CA 0.649 58.023 57.345 0.050 0.000 1.260 103 W CB -0.912 28.568 29.460 0.033 0.000 1.131 103 W HN 0.184 nan 8.180 nan 0.000 0.530 104 L N -0.487 120.945 121.223 0.348 0.000 1.970 104 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 104 L C 2.311 179.356 176.870 0.291 0.000 1.071 104 L CA 1.324 56.357 54.840 0.321 0.000 0.751 104 L CB -1.471 40.837 42.059 0.416 0.000 0.889 104 L HN -0.254 nan 8.230 nan 0.000 0.432 105 V N -0.576 119.489 119.914 0.250 0.000 2.407 105 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 105 V C 2.449 178.601 176.094 0.097 0.000 1.055 105 V CA 1.659 64.019 62.300 0.099 0.000 1.049 105 V CB -0.656 31.125 31.823 -0.070 0.000 0.662 105 V HN 0.493 nan 8.190 nan 0.000 0.455 106 Q N -0.145 119.734 119.800 0.131 0.000 2.020 106 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 106 Q C 2.508 178.568 176.000 0.100 0.000 0.982 106 Q CA 1.807 57.680 55.803 0.118 0.000 0.838 106 Q CB -0.421 28.420 28.738 0.172 0.000 0.899 106 Q HN 0.665 nan 8.270 nan 0.000 0.423 107 A N 1.232 124.123 122.820 0.117 0.000 1.877 107 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 107 A C 2.341 179.976 177.584 0.085 0.000 1.186 107 A CA 1.701 53.787 52.037 0.081 0.000 0.620 107 A CB -0.947 18.102 19.000 0.081 0.000 0.822 107 A HN 0.418 nan 8.150 nan 0.000 0.443 108 A N 0.143 123.033 122.820 0.115 0.000 1.917 108 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 108 A C 1.792 179.423 177.584 0.079 0.000 1.182 108 A CA 1.830 53.935 52.037 0.114 0.000 0.633 108 A CB -0.614 18.479 19.000 0.155 0.000 0.819 108 A HN 0.576 nan 8.150 nan 0.000 0.448 109 N N -0.679 118.059 118.700 0.063 0.000 2.398 109 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 109 N C 1.201 176.734 175.510 0.038 0.000 1.122 109 N CA 0.268 53.344 53.050 0.043 0.000 0.866 109 N CB 0.156 38.661 38.487 0.031 0.000 0.970 109 N HN 0.485 nan 8.380 nan 0.000 0.462 110 Q N 0.356 120.182 119.800 0.043 0.000 2.354 110 Q HA 0.130 4.470 4.340 -0.000 0.000 0.203 110 Q C 0.562 176.582 176.000 0.034 0.000 0.933 110 Q CA 0.205 56.029 55.803 0.033 0.000 0.901 110 Q CB 0.425 29.180 28.738 0.029 0.000 1.007 110 Q HN 0.322 nan 8.270 nan 0.000 0.495 111 R N 1.301 121.829 120.500 0.046 0.000 2.861 111 R HA -0.047 4.293 4.340 -0.000 0.000 0.268 111 R C -1.179 175.148 176.300 0.045 0.000 1.027 111 R CA -0.597 55.535 56.100 0.052 0.000 1.163 111 R CB -0.003 30.342 30.300 0.075 0.000 1.060 111 R HN 0.059 nan 8.270 nan 0.000 0.483 112 P HA -0.112 nan 4.420 nan 0.000 0.215 112 P C -0.542 176.784 177.300 0.043 0.000 1.160 112 P CA 0.901 64.025 63.100 0.041 0.000 0.869 112 P CB -0.149 31.575 31.700 0.040 0.000 0.782 113 E N 1.979 122.215 120.200 0.060 0.000 2.653 113 E HA -0.157 4.193 4.350 -0.000 0.000 0.264 113 E C 0.792 177.406 176.600 0.024 0.000 0.949 113 E CA 0.399 56.827 56.400 0.047 0.000 0.953 113 E CB 0.170 29.905 29.700 0.057 0.000 0.925 113 E HN 0.374 nan 8.360 nan 0.000 0.475 114 R N 2.573 123.083 120.500 0.016 0.000 2.299 114 R HA 0.079 4.419 4.340 -0.000 0.000 0.197 114 R C 0.333 176.634 176.300 0.002 0.000 0.971 114 R CA 0.320 56.426 56.100 0.010 0.000 1.030 114 R CB -0.125 30.181 30.300 0.011 0.000 0.932 114 R HN 0.310 nan 8.270 nan 0.000 0.477 115 R N 0.703 121.197 120.500 -0.009 0.000 2.343 115 R HA 0.389 4.729 4.340 -0.000 0.000 0.320 115 R C 0.703 176.991 176.300 -0.019 0.000 0.956 115 R CA 0.004 56.095 56.100 -0.014 0.000 0.836 115 R CB 1.659 31.946 30.300 -0.020 0.000 1.151 115 R HN -0.008 nan 8.270 nan 0.000 0.450 116 A N 3.359 126.175 122.820 -0.006 0.000 1.883 116 A HA -0.358 3.962 4.320 -0.000 0.000 0.222 116 A C 2.193 179.776 177.584 -0.002 0.000 1.339 116 A CA 2.636 54.674 52.037 0.001 0.000 0.692 116 A CB -1.078 17.925 19.000 0.005 0.000 0.845 116 A HN 0.871 nan 8.150 nan 0.000 0.467 117 A N -1.306 121.512 122.820 -0.005 0.000 1.971 117 A HA -0.113 4.207 4.320 -0.000 0.000 0.222 117 A C 2.265 179.811 177.584 -0.063 0.000 1.182 117 A CA 2.451 54.481 52.037 -0.011 0.000 0.649 117 A CB -1.207 17.785 19.000 -0.014 0.000 0.818 117 A HN 0.657 nan 8.150 nan 0.000 0.458 118 V N -0.172 119.672 119.914 -0.116 0.000 2.237 118 V HA -0.307 3.813 4.120 -0.000 0.000 0.245 118 V C 2.610 178.537 176.094 -0.277 0.000 1.046 118 V CA 2.319 64.446 62.300 -0.287 0.000 1.007 118 V CB -0.886 30.784 31.823 -0.256 0.000 0.638 118 V HN 0.567 nan 8.190 nan 0.000 0.445 119 R N -0.376 120.065 120.500 -0.098 0.000 2.094 119 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 119 R C 2.174 178.517 176.300 0.072 0.000 1.137 119 R CA 1.972 58.076 56.100 0.008 0.000 0.943 119 R CB -0.666 29.654 30.300 0.034 0.000 0.850 119 R HN 0.399 nan 8.270 nan 0.000 0.433 120 I N 0.903 121.529 120.570 0.093 0.000 2.179 120 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 120 I C 2.606 178.831 176.117 0.181 0.000 1.088 120 I CA 1.602 63.025 61.300 0.204 0.000 1.357 120 I CB -0.745 37.431 38.000 0.292 0.000 1.051 120 I HN 0.161 nan 8.210 nan 0.000 0.409 121 A N 0.002 122.873 122.820 0.086 0.000 1.849 121 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 121 A C 2.295 179.979 177.584 0.166 0.000 1.202 121 A CA 2.274 54.354 52.037 0.072 0.000 0.629 121 A CB -1.492 17.494 19.000 -0.023 0.000 0.834 121 A HN 0.570 nan 8.150 nan 0.000 0.447 122 H N -1.632 117.472 119.070 0.056 0.000 2.353 122 H HA -0.165 4.391 4.556 -0.000 0.000 0.298 122 H C 2.282 177.641 175.328 0.052 0.000 1.103 122 H CA 1.325 57.400 56.048 0.046 0.000 1.293 122 H CB 0.102 29.887 29.762 0.039 0.000 1.372 122 H HN 0.620 nan 8.280 nan 0.000 0.501 123 E N 1.249 121.570 120.200 0.201 0.000 2.051 123 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 123 E C 2.159 178.829 176.600 0.118 0.000 0.991 123 E CA 0.841 57.328 56.400 0.145 0.000 0.799 123 E CB -0.264 29.531 29.700 0.158 0.000 0.748 123 E HN 0.379 nan 8.360 nan 0.000 0.449 124 L N -0.334 120.967 121.223 0.130 0.000 1.970 124 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 124 L C 2.726 179.631 176.870 0.058 0.000 1.071 124 L CA 1.863 56.753 54.840 0.083 0.000 0.751 124 L CB -0.523 41.601 42.059 0.107 0.000 0.889 124 L HN 0.238 nan 8.230 nan 0.000 0.432 125 M N -0.535 119.113 119.600 0.079 0.000 2.082 125 M HA -0.284 4.196 4.480 -0.000 0.000 0.258 125 M C 1.937 178.255 176.300 0.030 0.000 1.071 125 M CA 1.903 57.235 55.300 0.054 0.000 1.103 125 M CB -0.752 31.890 32.600 0.069 0.000 1.307 125 M HN 0.179 nan 8.290 nan 0.000 0.409 126 D N 0.408 120.828 120.400 0.034 0.000 2.149 126 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 126 D C 1.953 178.260 176.300 0.011 0.000 0.990 126 D CA 1.673 55.682 54.000 0.015 0.000 0.839 126 D CB -0.202 40.610 40.800 0.020 0.000 0.948 126 D HN 0.392 nan 8.370 nan 0.000 0.460 127 A N 0.864 123.696 122.820 0.019 0.000 1.845 127 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 127 A C 2.298 179.876 177.584 -0.011 0.000 1.195 127 A CA 2.225 54.265 52.037 0.006 0.000 0.616 127 A CB -1.085 17.919 19.000 0.006 0.000 0.832 127 A HN 0.220 nan 8.150 nan 0.000 0.443 128 A N -0.505 122.305 122.820 -0.016 0.000 2.084 128 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 128 A C 1.920 179.496 177.584 -0.012 0.000 1.161 128 A CA 1.907 53.930 52.037 -0.022 0.000 0.653 128 A CB -0.517 18.474 19.000 -0.015 0.000 0.802 128 A HN 0.739 nan 8.150 nan 0.000 0.457 129 E N -1.586 118.610 120.200 -0.007 0.000 2.442 129 E HA 0.241 4.591 4.350 -0.000 0.000 0.195 129 E C 1.158 177.752 176.600 -0.010 0.000 1.030 129 E CA 0.685 57.081 56.400 -0.007 0.000 0.869 129 E CB -0.152 29.545 29.700 -0.006 0.000 0.857 129 E HN 0.681 nan 8.360 nan 0.000 0.505 130 G N 1.322 110.116 108.800 -0.011 0.000 2.176 130 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.232 130 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.232 130 G C 0.140 175.032 174.900 -0.014 0.000 0.986 130 G CA 0.467 45.559 45.100 -0.013 0.000 0.643 130 G HN 0.447 nan 8.290 nan 0.000 0.522 131 K N -0.485 119.908 120.400 -0.012 0.000 2.312 131 K HA 0.835 5.155 4.320 -0.000 0.000 0.236 131 K C 0.470 177.065 176.600 -0.008 0.000 1.079 131 K CA -0.653 55.625 56.287 -0.014 0.000 0.900 131 K CB 1.819 34.310 32.500 -0.015 0.000 1.297 131 K HN 1.755 nan 8.250 nan 0.000 0.498 132 G N -1.207 107.587 108.800 -0.009 0.000 2.907 132 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.686 132 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.686 132 G C 0.573 175.466 174.900 -0.012 0.000 1.115 132 G CA -0.422 44.678 45.100 0.000 0.000 0.760 132 G HN 0.886 nan 8.290 nan 0.000 0.620 133 G N 0.745 109.539 108.800 -0.011 0.000 2.507 133 G HA2 0.109 4.069 3.960 -0.000 0.000 0.221 133 G HA3 0.109 4.069 3.960 -0.000 0.000 0.221 133 G C 2.087 176.950 174.900 -0.062 0.000 1.119 133 G CA 2.905 47.984 45.100 -0.035 0.000 0.751 133 G HN 2.108 nan 8.290 nan 0.000 0.574 134 A N 0.172 122.981 122.820 -0.019 0.000 1.845 134 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 134 A C 2.609 180.149 177.584 -0.073 0.000 1.195 134 A CA 1.984 54.014 52.037 -0.012 0.000 0.616 134 A CB -0.846 18.208 19.000 0.089 0.000 0.832 134 A HN 0.331 nan 8.150 nan 0.000 0.443 135 V N 0.604 120.497 119.914 -0.035 0.000 2.453 135 V HA -0.314 3.806 4.120 -0.000 0.000 0.252 135 V C 2.517 178.551 176.094 -0.099 0.000 1.068 135 V CA 2.476 64.749 62.300 -0.045 0.000 1.070 135 V CB -0.772 31.037 31.823 -0.025 0.000 0.664 135 V HN 0.687 nan 8.190 nan 0.000 0.461 136 K N 0.459 120.792 120.400 -0.112 0.000 1.978 136 K HA -0.252 4.068 4.320 -0.000 0.000 0.214 136 K C 2.285 178.756 176.600 -0.215 0.000 1.049 136 K CA 1.948 58.156 56.287 -0.131 0.000 0.939 136 K CB -0.234 32.200 32.500 -0.110 0.000 0.721 136 K HN 0.367 nan 8.250 nan 0.000 0.441 137 K N 0.890 121.094 120.400 -0.326 0.000 2.052 137 K HA -0.249 4.071 4.320 -0.000 0.000 0.215 137 K C 2.272 178.501 176.600 -0.618 0.000 1.053 137 K CA 1.957 57.915 56.287 -0.548 0.000 0.934 137 K CB -0.264 31.692 32.500 -0.907 0.000 0.717 137 K HN 0.146 nan 8.250 nan 0.000 0.450 138 K N 1.750 121.794 120.400 -0.594 0.000 2.034 138 K HA -0.253 4.067 4.320 -0.000 0.000 0.214 138 K C 1.749 178.262 176.600 -0.146 0.000 1.051 138 K CA 2.079 58.183 56.287 -0.306 0.000 0.931 138 K CB -0.172 32.313 32.500 -0.026 0.000 0.715 138 K HN 0.291 nan 8.250 nan 0.000 0.446 139 E N 0.405 120.531 120.200 -0.124 0.000 2.051 139 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 139 E C 1.876 178.423 176.600 -0.088 0.000 0.991 139 E CA 1.632 57.984 56.400 -0.079 0.000 0.799 139 E CB -0.213 29.446 29.700 -0.069 0.000 0.748 139 E HN 0.409 nan 8.360 nan 0.000 0.449 140 D N 0.297 120.621 120.400 -0.126 0.000 2.190 140 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 140 D C 1.895 178.143 176.300 -0.086 0.000 0.992 140 D CA 0.738 54.673 54.000 -0.109 0.000 0.854 140 D CB -0.057 40.662 40.800 -0.136 0.000 0.936 140 D HN 0.000 nan 8.370 nan 0.000 0.462 141 V N 0.437 120.293 119.914 -0.098 0.000 2.255 141 V HA -0.188 3.932 4.120 -0.000 0.000 0.243 141 V C 2.188 178.282 176.094 -0.001 0.000 1.038 141 V CA 1.533 63.819 62.300 -0.022 0.000 1.008 141 V CB -0.470 31.384 31.823 0.051 0.000 0.645 141 V HN 0.158 nan 8.190 nan 0.000 0.449 142 E N -0.046 120.154 120.200 -0.000 0.000 2.147 142 E HA -0.306 4.044 4.350 -0.000 0.000 0.199 142 E C 2.317 178.905 176.600 -0.018 0.000 1.005 142 E CA 1.760 58.159 56.400 -0.000 0.000 0.810 142 E CB -0.239 29.460 29.700 -0.001 0.000 0.736 142 E HN 0.468 nan 8.360 nan 0.000 0.460 143 R N 0.784 121.266 120.500 -0.030 0.000 2.109 143 R HA -0.204 4.136 4.340 -0.000 0.000 0.227 143 R C 2.357 178.636 176.300 -0.035 0.000 1.132 143 R CA 2.011 58.090 56.100 -0.036 0.000 0.907 143 R CB -0.326 29.948 30.300 -0.042 0.000 0.825 143 R HN 0.119 nan 8.270 nan 0.000 0.432 144 M N 0.539 120.121 119.600 -0.030 0.000 2.113 144 M HA -0.281 4.199 4.480 -0.000 0.000 0.255 144 M C 2.543 178.826 176.300 -0.027 0.000 1.073 144 M CA 2.142 57.427 55.300 -0.025 0.000 1.091 144 M CB -0.704 31.892 32.600 -0.007 0.000 1.309 144 M HN 0.524 nan 8.290 nan 0.000 0.407 145 A N 0.184 122.995 122.820 -0.015 0.000 1.863 145 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 145 A C 2.067 179.626 177.584 -0.041 0.000 1.233 145 A CA 2.322 54.348 52.037 -0.018 0.000 0.655 145 A CB -1.100 17.895 19.000 -0.007 0.000 0.839 145 A HN 0.565 nan 8.150 nan 0.000 0.454 146 E N 0.236 120.410 120.200 -0.042 0.000 2.153 146 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 146 E C 2.106 178.661 176.600 -0.075 0.000 0.988 146 E CA 1.329 57.696 56.400 -0.054 0.000 0.811 146 E CB -0.434 29.239 29.700 -0.044 0.000 0.746 146 E HN 0.494 nan 8.360 nan 0.000 0.466 147 A N 0.862 123.638 122.820 -0.074 0.000 2.125 147 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 147 A C 1.521 179.017 177.584 -0.146 0.000 1.156 147 A CA 1.009 52.990 52.037 -0.094 0.000 0.671 147 A CB -0.207 18.749 19.000 -0.074 0.000 0.794 147 A HN 0.163 nan 8.150 nan 0.000 0.459 148 N N -0.788 117.820 118.700 -0.153 0.000 2.321 148 N HA 0.077 4.817 4.740 -0.000 0.000 0.242 148 N C 1.000 176.344 175.510 -0.276 0.000 1.141 148 N CA -0.086 52.806 53.050 -0.264 0.000 0.864 148 N CB 0.228 38.627 38.487 -0.147 0.000 1.100 148 N HN 0.548 nan 8.380 nan 0.000 0.510 149 R N 0.939 121.319 120.500 -0.200 0.000 2.249 149 R HA -0.057 4.283 4.340 -0.000 0.000 0.230 149 R C 1.661 177.857 176.300 -0.175 0.000 1.121 149 R CA 1.022 57.032 56.100 -0.149 0.000 0.997 149 R CB 0.108 30.342 30.300 -0.111 0.000 0.867 149 R HN 0.153 nan 8.270 nan 0.000 0.465 150 A N -0.267 122.360 122.820 -0.321 0.000 2.019 150 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 150 A C 1.307 178.823 177.584 -0.113 0.000 1.164 150 A CA 0.948 52.798 52.037 -0.312 0.000 0.644 150 A CB -0.397 18.297 19.000 -0.510 0.000 0.805 150 A HN 0.570 nan 8.150 nan 0.000 0.449 151 Y N -1.514 118.690 120.300 -0.161 0.000 2.457 151 Y HA 0.281 4.831 4.550 -0.000 0.000 0.263 151 Y C 2.423 178.101 175.900 -0.369 0.000 1.164 151 Y CA -0.142 57.717 58.100 -0.402 0.000 1.274 151 Y CB 0.089 38.297 38.460 -0.419 0.000 1.097 151 Y HN 0.318 nan 8.280 nan 0.000 0.523 152 A N 0.779 123.607 122.820 0.013 0.000 2.204 152 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 152 A C 1.573 179.198 177.584 0.069 0.000 1.165 152 A CA 1.825 53.866 52.037 0.006 0.000 0.671 152 A CB -0.965 18.033 19.000 -0.003 0.000 0.792 152 A HN 0.640 nan 8.150 nan 0.000 0.473 153 H N -3.151 115.880 119.070 -0.066 0.000 2.536 153 H HA 0.122 4.678 4.556 -0.000 0.000 0.276 153 H C 0.653 176.173 175.328 0.320 0.000 1.019 153 H CA 0.117 56.214 56.048 0.082 0.000 1.159 153 H CB -0.939 28.883 29.762 0.099 0.000 1.373 153 H HN 0.745 nan 8.280 nan 0.000 0.584 154 Y N 0.449 120.685 120.300 -0.106 0.000 2.458 154 Y HA 0.125 4.675 4.550 -0.000 0.000 0.256 154 Y C 1.993 177.917 175.900 0.039 0.000 1.159 154 Y CA -0.590 57.486 58.100 -0.039 0.000 1.261 154 Y CB 0.455 38.898 38.460 -0.028 0.000 1.119 154 Y HN 0.111 nan 8.280 nan 0.000 0.524 155 R N 1.077 121.631 120.500 0.090 0.000 2.312 155 R HA -0.306 4.034 4.340 -0.000 0.000 0.233 155 R C 0.075 176.255 176.300 -0.199 0.000 1.097 155 R CA 3.026 59.061 56.100 -0.108 0.000 0.864 155 R CB -0.758 29.529 30.300 -0.022 0.000 0.987 155 R HN 0.498 nan 8.270 nan 0.000 0.405 156 W N 0.000 121.344 121.300 0.073 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.372 57.345 0.046 0.000 1.226 156 W CB 0.000 29.481 29.460 0.035 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535