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 1hr0_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 0.000 177.590 177.584 0.009 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 R N 0.031 120.536 120.500 0.008 0.000 2.189 3 R HA -0.008 4.332 4.340 -0.000 0.000 0.223 3 R C 1.806 178.109 176.300 0.005 0.000 1.092 3 R CA 1.586 57.690 56.100 0.007 0.000 0.989 3 R CB 0.036 30.339 30.300 0.004 0.000 0.876 3 R HN 0.676 nan 8.270 nan 0.000 0.457 4 R N -0.475 120.027 120.500 0.005 0.000 1.728 4 R HA 0.215 4.555 4.340 -0.000 0.000 0.126 4 R C 0.427 176.730 176.300 0.005 0.000 2.075 4 R CA -0.505 55.597 56.100 0.004 0.000 1.805 4 R CB -0.243 30.058 30.300 0.003 0.000 1.352 4 R HN -0.044 nan 8.270 nan 0.000 0.493 5 R N 1.361 121.864 120.500 0.004 0.000 2.924 5 R HA -0.018 4.322 4.340 -0.000 0.000 0.272 5 R C 0.760 177.063 176.300 0.006 0.000 1.012 5 R CA 0.387 56.490 56.100 0.004 0.000 1.171 5 R CB 0.205 30.507 30.300 0.003 0.000 1.086 5 R HN 0.267 nan 8.270 nan 0.000 0.489 6 R N 1.323 121.827 120.500 0.006 0.000 3.351 6 R HA 0.174 4.514 4.340 -0.000 0.000 0.296 6 R C -0.779 175.524 176.300 0.005 0.000 1.427 6 R CA 0.231 56.335 56.100 0.007 0.000 1.257 6 R CB -0.287 30.018 30.300 0.008 0.000 1.378 6 R HN 0.773 nan 8.270 nan 0.000 0.610 7 A N 2.316 125.138 122.820 0.003 0.000 1.471 7 A HA -0.216 4.104 4.320 -0.000 0.000 0.276 7 A C -0.349 177.234 177.584 -0.001 0.000 1.128 7 A CA 0.907 52.944 52.037 0.000 0.000 1.196 7 A CB -0.457 18.542 19.000 -0.000 0.000 0.891 7 A HN 0.667 nan 8.150 nan 0.000 0.172 8 E N 1.923 122.122 120.200 -0.001 0.000 2.290 8 E HA 0.477 4.827 4.350 -0.000 0.000 0.277 8 E C -0.043 176.554 176.600 -0.004 0.000 1.035 8 E CA -0.748 55.651 56.400 -0.002 0.000 0.873 8 E CB 0.505 30.204 29.700 -0.001 0.000 1.029 8 E HN 0.587 nan 8.360 nan 0.000 0.419 9 V N 4.507 124.417 119.914 -0.006 0.000 2.493 9 V HA -0.040 4.080 4.120 -0.000 0.000 0.292 9 V C 0.955 177.044 176.094 -0.007 0.000 1.016 9 V CA 0.005 62.300 62.300 -0.008 0.000 1.097 9 V CB -0.403 31.414 31.823 -0.010 0.000 0.947 9 V HN 0.585 nan 8.190 nan 0.000 0.479 10 R N 3.613 124.107 120.500 -0.009 0.000 2.504 10 R HA 0.050 4.390 4.340 -0.000 0.000 0.291 10 R C 0.014 176.311 176.300 -0.005 0.000 0.974 10 R CA -0.142 55.953 56.100 -0.007 0.000 1.077 10 R CB 0.128 30.422 30.300 -0.010 0.000 0.926 10 R HN 0.601 nan 8.270 nan 0.000 0.407 11 Q N 2.182 121.980 119.800 -0.002 0.000 2.260 11 Q HA 0.422 4.762 4.340 -0.000 0.000 0.242 11 Q C -1.102 174.899 176.000 0.002 0.000 0.932 11 Q CA -0.320 55.484 55.803 0.001 0.000 0.891 11 Q CB 1.245 29.985 28.738 0.004 0.000 1.222 11 Q HN 0.300 nan 8.270 nan 0.000 0.453 12 L N 0.904 122.130 121.223 0.005 0.000 2.388 12 L HA 0.436 4.776 4.340 -0.000 0.000 0.264 12 L C -0.490 176.388 176.870 0.014 0.000 0.998 12 L CA -1.021 53.823 54.840 0.006 0.000 0.817 12 L CB 1.274 43.334 42.059 0.000 0.000 1.338 12 L HN 0.348 nan 8.230 nan 0.000 0.414 13 Q N 3.650 123.459 119.800 0.015 0.000 2.244 13 Q HA 0.160 4.500 4.340 -0.000 0.000 0.278 13 Q C -2.064 173.956 176.000 0.034 0.000 1.093 13 Q CA -1.242 54.575 55.803 0.024 0.000 0.916 13 Q CB 0.256 29.008 28.738 0.023 0.000 1.159 13 Q HN 0.376 nan 8.270 nan 0.000 0.384 14 P HA -0.168 nan 4.420 nan 0.000 0.271 14 P C 0.003 177.353 177.300 0.083 0.000 1.233 14 P CA -0.116 63.020 63.100 0.059 0.000 0.795 14 P CB 0.703 32.440 31.700 0.061 0.000 0.936 15 D N 0.466 120.936 120.400 0.118 0.000 2.455 15 D HA -0.017 4.623 4.640 -0.000 0.000 0.241 15 D C 0.927 177.336 176.300 0.182 0.000 1.138 15 D CA 0.026 54.140 54.000 0.190 0.000 0.877 15 D CB 0.519 41.488 40.800 0.283 0.000 1.187 15 D HN 0.263 nan 8.370 nan 0.000 0.451 16 L N 3.624 124.964 121.223 0.196 0.000 2.693 16 L HA -0.032 4.308 4.340 -0.000 0.000 0.242 16 L C 1.123 178.017 176.870 0.041 0.000 1.157 16 L CA -0.206 54.699 54.840 0.109 0.000 0.929 16 L CB 0.194 42.315 42.059 0.104 0.000 1.103 16 L HN 0.336 nan 8.230 nan 0.000 0.430 17 V N -3.144 116.820 119.914 0.084 0.000 3.415 17 V HA -0.041 4.079 4.120 -0.000 0.000 0.204 17 V C 0.999 177.002 176.094 -0.151 0.000 1.365 17 V CA 0.112 62.344 62.300 -0.113 0.000 1.310 17 V CB -0.021 31.621 31.823 -0.301 0.000 1.231 17 V HN 0.098 nan 8.190 nan 0.000 0.538 18 Y N 1.500 121.845 120.300 0.075 0.000 2.478 18 Y HA 0.503 5.053 4.550 -0.000 0.000 0.261 18 Y C 2.014 177.954 175.900 0.067 0.000 1.127 18 Y CA 0.494 58.639 58.100 0.075 0.000 1.288 18 Y CB 0.002 38.533 38.460 0.118 0.000 1.084 18 Y HN 0.376 nan 8.280 nan 0.000 0.530 19 G N 0.415 109.339 108.800 0.207 0.000 2.166 19 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 19 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 19 G C -0.104 174.879 174.900 0.138 0.000 0.986 19 G CA 0.487 45.668 45.100 0.134 0.000 0.683 19 G HN 0.375 nan 8.290 nan 0.000 0.527 20 D N -0.077 120.430 120.400 0.179 0.000 2.210 20 D HA 0.444 5.084 4.640 -0.000 0.000 0.249 20 D C 1.986 178.345 176.300 0.098 0.000 1.062 20 D CA 0.150 54.231 54.000 0.136 0.000 0.891 20 D CB 1.813 42.704 40.800 0.152 0.000 1.186 20 D HN 0.438 nan 8.370 nan 0.000 0.432 21 V N 2.925 122.885 119.914 0.077 0.000 2.283 21 V HA -0.143 3.977 4.120 -0.000 0.000 0.243 21 V C 2.468 178.592 176.094 0.049 0.000 1.039 21 V CA 0.891 63.224 62.300 0.053 0.000 1.016 21 V CB -0.995 30.854 31.823 0.043 0.000 0.650 21 V HN 0.540 nan 8.190 nan 0.000 0.449 22 L N 0.639 121.908 121.223 0.077 0.000 2.051 22 L HA -0.146 4.194 4.340 -0.000 0.000 0.214 22 L C 2.463 179.402 176.870 0.115 0.000 1.076 22 L CA 2.275 57.184 54.840 0.115 0.000 0.758 22 L CB -0.726 41.437 42.059 0.173 0.000 0.890 22 L HN 0.204 nan 8.230 nan 0.000 0.433 23 V N -0.620 119.301 119.914 0.011 0.000 2.287 23 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 23 V C 2.474 178.412 176.094 -0.260 0.000 1.053 23 V CA 2.314 64.427 62.300 -0.312 0.000 1.027 23 V CB -1.223 30.428 31.823 -0.287 0.000 0.646 23 V HN 0.602 nan 8.190 nan 0.000 0.447 24 T N 0.537 115.030 114.554 -0.102 0.000 2.607 24 T HA -0.288 4.062 4.350 -0.000 0.000 0.267 24 T C 2.072 176.710 174.700 -0.103 0.000 1.049 24 T CA 2.017 64.065 62.100 -0.087 0.000 1.162 24 T CB -0.674 68.182 68.868 -0.021 0.000 0.863 24 T HN 0.607 nan 8.240 nan 0.000 0.424 25 A N 1.557 124.352 122.820 -0.041 0.000 1.859 25 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 25 A C 2.029 179.593 177.584 -0.035 0.000 1.209 25 A CA 2.171 54.196 52.037 -0.021 0.000 0.639 25 A CB -1.341 17.674 19.000 0.025 0.000 0.835 25 A HN 0.480 nan 8.150 nan 0.000 0.450 26 F N 0.670 120.524 119.950 -0.160 0.000 2.236 26 F HA -0.177 4.350 4.527 -0.000 0.000 0.302 26 F C 1.820 177.443 175.800 -0.296 0.000 1.073 26 F CA 1.560 59.445 58.000 -0.190 0.000 1.336 26 F CB -0.202 38.697 39.000 -0.167 0.000 1.040 26 F HN 0.240 nan 8.300 nan 0.000 0.507 27 I N -0.425 119.876 120.570 -0.449 0.000 2.333 27 I HA -0.241 3.929 4.170 -0.000 0.000 0.246 27 I C 2.005 177.933 176.117 -0.316 0.000 1.106 27 I CA 0.729 61.750 61.300 -0.465 0.000 1.411 27 I CB -0.671 37.103 38.000 -0.375 0.000 1.082 27 I HN 0.039 nan 8.210 nan 0.000 0.420 28 N N 1.367 119.936 118.700 -0.220 0.000 2.104 28 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 28 N C 1.745 177.152 175.510 -0.170 0.000 1.024 28 N CA 1.117 54.076 53.050 -0.153 0.000 0.853 28 N CB -0.313 38.112 38.487 -0.102 0.000 1.008 28 N HN 0.225 nan 8.380 nan 0.000 0.424 29 K N 0.964 121.240 120.400 -0.208 0.000 2.360 29 K HA 0.038 4.358 4.320 -0.000 0.000 0.201 29 K C 1.935 178.383 176.600 -0.252 0.000 1.046 29 K CA 0.390 56.557 56.287 -0.200 0.000 0.945 29 K CB -0.105 32.288 32.500 -0.177 0.000 0.750 29 K HN 0.332 nan 8.250 nan 0.000 0.464 30 I N 0.014 120.377 120.570 -0.345 0.000 2.628 30 I HA -0.013 4.157 4.170 -0.000 0.000 0.255 30 I C 1.350 177.361 176.117 -0.177 0.000 1.119 30 I CA -0.100 61.022 61.300 -0.296 0.000 1.448 30 I CB 0.031 37.803 38.000 -0.380 0.000 1.133 30 I HN 0.071 nan 8.210 nan 0.000 0.438 31 M N 4.104 123.604 119.600 -0.167 0.000 2.327 31 M HA 0.022 4.502 4.480 -0.000 0.000 0.353 31 M C 0.080 176.331 176.300 -0.082 0.000 1.539 31 M CA 0.612 55.846 55.300 -0.109 0.000 1.039 31 M CB 0.077 32.617 32.600 -0.100 0.000 1.967 31 M HN 0.166 nan 8.290 nan 0.000 0.459 32 R N 3.980 124.443 120.500 -0.061 0.000 2.534 32 R HA 0.424 4.764 4.340 -0.000 0.000 0.301 32 R C -1.065 175.214 176.300 -0.034 0.000 0.961 32 R CA -0.646 55.426 56.100 -0.046 0.000 0.871 32 R CB 1.012 31.288 30.300 -0.039 0.000 1.170 32 R HN 0.810 nan 8.270 nan 0.000 0.446 33 D N 2.120 122.503 120.400 -0.029 0.000 2.947 33 D HA -0.146 4.494 4.640 -0.000 0.000 0.224 33 D C 0.799 177.086 176.300 -0.022 0.000 1.132 33 D CA 1.617 55.604 54.000 -0.022 0.000 0.801 33 D CB -1.375 39.414 40.800 -0.018 0.000 1.097 33 D HN 1.154 nan 8.370 nan 0.000 0.431 34 G N 0.236 109.020 108.800 -0.028 0.000 2.212 34 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.267 34 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.267 34 G C 0.454 175.340 174.900 -0.023 0.000 1.002 34 G CA 0.852 45.936 45.100 -0.026 0.000 0.729 34 G HN 0.506 nan 8.290 nan 0.000 0.517 35 K N 0.231 120.616 120.400 -0.025 0.000 3.006 35 K HA 0.191 4.511 4.320 -0.000 0.000 0.265 35 K C 1.679 178.265 176.600 -0.024 0.000 1.279 35 K CA 0.059 56.334 56.287 -0.020 0.000 1.229 35 K CB 0.265 32.754 32.500 -0.018 0.000 1.555 35 K HN 0.364 nan 8.250 nan 0.000 0.300 36 K N 1.230 121.615 120.400 -0.025 0.000 2.366 36 K HA -0.250 4.070 4.320 -0.000 0.000 0.202 36 K C 1.325 177.915 176.600 -0.016 0.000 1.045 36 K CA 1.245 57.514 56.287 -0.029 0.000 0.934 36 K CB 0.039 32.526 32.500 -0.021 0.000 0.746 36 K HN 0.404 nan 8.250 nan 0.000 0.470 37 N N 0.131 118.831 118.700 -0.001 0.000 2.124 37 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 37 N C 1.849 177.367 175.510 0.013 0.000 1.045 37 N CA 0.783 53.844 53.050 0.018 0.000 0.846 37 N CB -0.052 38.447 38.487 0.021 0.000 1.020 37 N HN 0.089 nan 8.380 nan 0.000 0.432 38 L N 1.693 122.917 121.223 0.002 0.000 2.137 38 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 38 L C 1.991 178.850 176.870 -0.018 0.000 1.085 38 L CA 1.683 56.521 54.840 -0.003 0.000 0.760 38 L CB -0.876 41.177 42.059 -0.010 0.000 0.893 38 L HN 0.176 nan 8.230 nan 0.000 0.434 39 A N -0.148 122.649 122.820 -0.039 0.000 1.821 39 A HA 0.036 4.356 4.320 -0.000 0.000 0.215 39 A C 2.509 180.046 177.584 -0.079 0.000 1.214 39 A CA 2.155 54.146 52.037 -0.077 0.000 0.608 39 A CB -1.561 17.375 19.000 -0.107 0.000 0.862 39 A HN 0.617 nan 8.150 nan 0.000 0.448 40 A N -0.161 122.607 122.820 -0.088 0.000 1.900 40 A HA -0.368 3.952 4.320 -0.000 0.000 0.225 40 A C 2.186 179.719 177.584 -0.084 0.000 1.414 40 A CA 2.645 54.599 52.037 -0.139 0.000 0.702 40 A CB -0.952 18.068 19.000 0.033 0.000 0.845 40 A HN 0.614 nan 8.150 nan 0.000 0.478 41 R N -0.904 119.640 120.500 0.073 0.000 2.196 41 R HA -0.214 4.126 4.340 -0.000 0.000 0.227 41 R C 2.094 178.439 176.300 0.075 0.000 1.108 41 R CA 2.022 58.198 56.100 0.127 0.000 0.884 41 R CB -0.901 29.446 30.300 0.077 0.000 0.839 41 R HN 0.641 nan 8.270 nan 0.000 0.431 42 I N -0.093 120.497 120.570 0.032 0.000 2.576 42 I HA -0.460 3.710 4.170 -0.000 0.000 0.221 42 I C 2.354 178.498 176.117 0.044 0.000 0.924 42 I CA 2.114 63.429 61.300 0.025 0.000 1.228 42 I CB -0.613 37.389 38.000 0.004 0.000 0.939 42 I HN 0.210 nan 8.210 nan 0.000 0.375 43 F N 0.913 120.782 119.950 -0.135 0.000 2.063 43 F HA -0.332 4.195 4.527 -0.000 0.000 0.298 43 F C 2.473 178.247 175.800 -0.043 0.000 1.105 43 F CA 1.878 59.797 58.000 -0.135 0.000 1.215 43 F CB -1.041 37.765 39.000 -0.324 0.000 0.972 43 F HN 0.080 nan 8.300 nan 0.000 0.483 44 Y N 0.363 120.585 120.300 -0.129 0.000 2.128 44 Y HA -0.307 4.243 4.550 -0.000 0.000 0.284 44 Y C 2.610 178.408 175.900 -0.170 0.000 1.154 44 Y CA 0.855 58.838 58.100 -0.196 0.000 1.149 44 Y CB -0.587 37.881 38.460 0.013 0.000 0.976 44 Y HN 0.091 nan 8.280 nan 0.000 0.505 45 D N 0.191 120.635 120.400 0.073 0.000 2.092 45 D HA -0.229 4.411 4.640 -0.000 0.000 0.193 45 D C 2.266 178.549 176.300 -0.027 0.000 0.994 45 D CA 1.466 55.481 54.000 0.024 0.000 0.828 45 D CB -0.629 40.185 40.800 0.024 0.000 0.963 45 D HN 0.371 nan 8.370 nan 0.000 0.450 46 A N 0.802 123.585 122.820 -0.061 0.000 1.917 46 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 46 A C 2.617 180.135 177.584 -0.109 0.000 1.182 46 A CA 1.730 53.729 52.037 -0.064 0.000 0.633 46 A CB -1.070 17.919 19.000 -0.020 0.000 0.819 46 A HN 0.388 nan 8.150 nan 0.000 0.448 47 C N -0.751 118.397 119.300 -0.253 0.000 2.425 47 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 47 C C 2.696 177.661 174.990 -0.041 0.000 1.280 47 C CA 1.212 60.103 59.018 -0.211 0.000 1.744 47 C CB -1.041 26.530 27.740 -0.283 0.000 1.989 47 C HN 0.605 nan 8.230 nan 0.000 0.491 48 K N 0.777 121.165 120.400 -0.020 0.000 2.025 48 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 48 K C 1.836 178.444 176.600 0.012 0.000 1.049 48 K CA 1.222 57.512 56.287 0.005 0.000 0.933 48 K CB -0.290 32.214 32.500 0.006 0.000 0.714 48 K HN 0.486 nan 8.250 nan 0.000 0.438 49 I N 1.332 121.908 120.570 0.010 0.000 2.194 49 I HA -0.312 3.858 4.170 -0.000 0.000 0.246 49 I C 2.265 178.413 176.117 0.053 0.000 1.093 49 I CA 1.413 62.732 61.300 0.033 0.000 1.355 49 I CB -0.374 37.644 38.000 0.029 0.000 1.046 49 I HN 0.152 nan 8.210 nan 0.000 0.413 50 I N 0.127 120.723 120.570 0.044 0.000 2.315 50 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 50 I C 2.593 178.737 176.117 0.045 0.000 1.117 50 I CA 1.005 62.337 61.300 0.055 0.000 1.404 50 I CB -0.318 37.709 38.000 0.045 0.000 1.071 50 I HN 0.255 nan 8.210 nan 0.000 0.419 51 Q N 1.160 120.982 119.800 0.037 0.000 2.224 51 Q HA -0.173 4.167 4.340 -0.000 0.000 0.203 51 Q C 1.775 177.792 176.000 0.029 0.000 0.970 51 Q CA 1.609 57.434 55.803 0.035 0.000 0.865 51 Q CB 0.046 28.803 28.738 0.031 0.000 0.922 51 Q HN 0.511 nan 8.270 nan 0.000 0.445 52 E N -0.307 119.911 120.200 0.030 0.000 2.021 52 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 52 E C 1.667 178.285 176.600 0.029 0.000 0.971 52 E CA 0.595 57.011 56.400 0.027 0.000 0.825 52 E CB -0.050 29.668 29.700 0.029 0.000 0.788 52 E HN 0.202 nan 8.360 nan 0.000 0.460 53 K N 0.345 120.768 120.400 0.039 0.000 2.520 53 K HA -0.054 4.266 4.320 -0.000 0.000 0.197 53 K C 0.208 176.822 176.600 0.023 0.000 1.044 53 K CA 0.700 57.007 56.287 0.033 0.000 0.938 53 K CB -0.021 32.507 32.500 0.047 0.000 0.767 53 K HN 0.046 nan 8.250 nan 0.000 0.481 54 T N -1.743 112.827 114.554 0.028 0.000 2.903 54 T HA 0.287 4.637 4.350 -0.000 0.000 0.299 54 T C 0.718 175.432 174.700 0.024 0.000 1.093 54 T CA -0.668 61.447 62.100 0.024 0.000 1.002 54 T CB 1.964 70.850 68.868 0.030 0.000 1.127 54 T HN 0.129 nan 8.240 nan 0.000 0.488 55 G N 0.816 109.628 108.800 0.021 0.000 2.920 55 G HA2 0.103 4.063 3.960 -0.000 0.000 0.208 55 G HA3 0.103 4.063 3.960 -0.000 0.000 0.208 55 G C 0.292 175.207 174.900 0.026 0.000 1.159 55 G CA 0.132 45.244 45.100 0.020 0.000 0.784 55 G HN 0.594 nan 8.290 nan 0.000 0.535 56 Q N 0.618 120.438 119.800 0.032 0.000 2.214 56 Q HA 0.417 4.757 4.340 -0.000 0.000 0.251 56 Q C -0.919 175.115 176.000 0.056 0.000 0.936 56 Q CA -0.772 55.056 55.803 0.041 0.000 0.894 56 Q CB 1.185 29.948 28.738 0.042 0.000 1.252 56 Q HN 0.211 nan 8.270 nan 0.000 0.448 57 E N 2.903 123.146 120.200 0.071 0.000 2.415 57 E HA -0.034 4.316 4.350 -0.000 0.000 0.263 57 E C -1.793 174.882 176.600 0.125 0.000 0.995 57 E CA -1.099 55.364 56.400 0.105 0.000 0.915 57 E CB -0.114 29.662 29.700 0.126 0.000 0.951 57 E HN 0.321 nan 8.360 nan 0.000 0.449 58 P HA -0.312 nan 4.420 nan 0.000 0.212 58 P C 1.501 178.865 177.300 0.106 0.000 1.174 58 P CA 0.969 64.121 63.100 0.087 0.000 0.934 58 P CB 0.093 31.808 31.700 0.025 0.000 0.791 59 L N 0.518 121.790 121.223 0.082 0.000 2.095 59 L HA -0.262 4.078 4.340 -0.000 0.000 0.229 59 L C 2.677 179.666 176.870 0.198 0.000 1.097 59 L CA 2.871 57.764 54.840 0.087 0.000 0.813 59 L CB -1.687 40.492 42.059 0.199 0.000 0.907 59 L HN -0.009 nan 8.230 nan 0.000 0.445 60 K N -1.075 119.417 120.400 0.153 0.000 2.009 60 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 60 K C 1.807 178.456 176.600 0.082 0.000 1.049 60 K CA 2.308 58.659 56.287 0.107 0.000 0.929 60 K CB -0.763 31.788 32.500 0.084 0.000 0.714 60 K HN 0.278 nan 8.250 nan 0.000 0.440 61 V N 1.023 120.990 119.914 0.089 0.000 2.261 61 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 61 V C 2.123 178.252 176.094 0.058 0.000 1.047 61 V CA 2.022 64.360 62.300 0.063 0.000 1.015 61 V CB -0.822 31.043 31.823 0.070 0.000 0.642 61 V HN 0.406 nan 8.190 nan 0.000 0.446 62 F N 1.748 121.670 119.950 -0.047 0.000 2.039 62 F HA -0.337 4.190 4.527 -0.000 0.000 0.296 62 F C 2.407 178.138 175.800 -0.115 0.000 1.119 62 F CA 2.388 60.331 58.000 -0.096 0.000 1.211 62 F CB -0.556 38.398 39.000 -0.077 0.000 0.956 62 F HN 0.057 nan 8.300 nan 0.000 0.496 63 K N -0.595 119.640 120.400 -0.274 0.000 2.209 63 K HA -0.228 4.092 4.320 -0.000 0.000 0.204 63 K C 2.065 178.518 176.600 -0.244 0.000 1.048 63 K CA 1.360 57.431 56.287 -0.360 0.000 0.940 63 K CB -0.318 32.125 32.500 -0.096 0.000 0.729 63 K HN 0.357 nan 8.250 nan 0.000 0.451 64 Q N 1.054 120.770 119.800 -0.141 0.000 2.046 64 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 64 Q C 1.975 177.900 176.000 -0.125 0.000 0.975 64 Q CA 1.868 57.614 55.803 -0.095 0.000 0.836 64 Q CB -0.303 28.410 28.738 -0.043 0.000 0.896 64 Q HN 0.299 nan 8.270 nan 0.000 0.428 65 A N -0.469 122.258 122.820 -0.156 0.000 1.873 65 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 65 A C 2.281 179.754 177.584 -0.185 0.000 1.193 65 A CA 1.938 53.888 52.037 -0.147 0.000 0.629 65 A CB -1.187 17.721 19.000 -0.153 0.000 0.826 65 A HN 0.273 nan 8.150 nan 0.000 0.447 66 V N 0.215 119.927 119.914 -0.336 0.000 2.231 66 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 66 V C 2.577 178.571 176.094 -0.168 0.000 1.054 66 V CA 2.562 64.678 62.300 -0.307 0.000 1.015 66 V CB -0.914 30.623 31.823 -0.476 0.000 0.638 66 V HN 0.744 nan 8.190 nan 0.000 0.444 67 E N 0.602 120.708 120.200 -0.157 0.000 2.333 67 E HA -0.209 4.141 4.350 -0.000 0.000 0.200 67 E C 1.716 178.284 176.600 -0.053 0.000 1.010 67 E CA 1.427 57.772 56.400 -0.091 0.000 0.841 67 E CB -0.292 29.361 29.700 -0.078 0.000 0.757 67 E HN 0.669 nan 8.360 nan 0.000 0.508 68 N N -1.080 117.590 118.700 -0.050 0.000 2.388 68 N HA -0.002 4.738 4.740 -0.000 0.000 0.176 68 N C 0.705 176.227 175.510 0.020 0.000 1.062 68 N CA 0.740 53.780 53.050 -0.017 0.000 0.895 68 N CB 0.660 39.134 38.487 -0.021 0.000 1.018 68 N HN 0.079 nan 8.380 nan 0.000 0.456 69 V N 1.016 120.951 119.914 0.034 0.000 3.499 69 V HA 0.129 4.249 4.120 -0.000 0.000 0.308 69 V C 0.503 176.720 176.094 0.204 0.000 1.319 69 V CA 0.237 62.623 62.300 0.142 0.000 1.194 69 V CB -0.659 31.263 31.823 0.165 0.000 1.072 69 V HN 0.027 nan 8.190 nan 0.000 0.426 70 K N 3.502 123.958 120.400 0.092 0.000 2.263 70 K HA 0.287 4.607 4.320 -0.000 0.000 0.282 70 K C -2.518 174.145 176.600 0.105 0.000 1.089 70 K CA -1.733 54.587 56.287 0.056 0.000 0.907 70 K CB 1.188 33.678 32.500 -0.016 0.000 1.148 70 K HN 0.157 nan 8.250 nan 0.000 0.470 71 P HA 0.011 nan 4.420 nan 0.000 0.270 71 P C -0.323 177.019 177.300 0.070 0.000 1.242 71 P CA -0.090 63.118 63.100 0.180 0.000 0.768 71 P CB 0.691 32.596 31.700 0.341 0.000 0.820 72 R N 2.648 123.177 120.500 0.047 0.000 2.275 72 R HA 0.232 4.572 4.340 -0.000 0.000 0.199 72 R C 0.561 176.870 176.300 0.015 0.000 0.989 72 R CA 0.334 56.446 56.100 0.019 0.000 1.016 72 R CB 0.060 30.368 30.300 0.013 0.000 0.918 72 R HN 0.341 nan 8.270 nan 0.000 0.473 73 M N 1.275 120.890 119.600 0.025 0.000 2.470 73 M HA 0.299 4.779 4.480 -0.000 0.000 0.285 73 M C -1.031 175.283 176.300 0.023 0.000 1.213 73 M CA -0.665 54.643 55.300 0.013 0.000 0.901 73 M CB 2.689 35.296 32.600 0.011 0.000 1.718 73 M HN 0.194 nan 8.290 nan 0.000 0.469 74 E N 0.619 120.819 120.200 -0.000 0.000 2.446 74 E HA 0.792 5.142 4.350 -0.000 0.000 0.269 74 E C -1.592 174.990 176.600 -0.031 0.000 0.977 74 E CA -0.942 55.461 56.400 0.004 0.000 0.854 74 E CB 2.136 31.842 29.700 0.011 0.000 1.545 74 E HN 0.312 nan 8.360 nan 0.000 0.448 75 V N 1.437 121.330 119.914 -0.036 0.000 2.340 75 V HA 0.374 4.494 4.120 -0.000 0.000 0.277 75 V C -0.405 175.637 176.094 -0.087 0.000 1.017 75 V CA -0.622 61.645 62.300 -0.055 0.000 0.820 75 V CB 0.690 32.492 31.823 -0.034 0.000 1.028 75 V HN 0.503 nan 8.190 nan 0.000 0.436 76 R N 2.049 122.443 120.500 -0.175 0.000 2.340 76 R HA 0.453 4.793 4.340 -0.000 0.000 0.300 76 R C 0.692 176.904 176.300 -0.147 0.000 1.069 76 R CA -0.080 55.860 56.100 -0.267 0.000 0.984 76 R CB 1.438 31.354 30.300 -0.641 0.000 1.003 76 R HN 0.673 nan 8.270 nan 0.000 0.459 77 S N 1.934 117.614 115.700 -0.032 0.000 2.598 77 S HA 0.188 4.658 4.470 -0.000 0.000 0.256 77 S C -0.033 174.747 174.600 0.299 0.000 1.350 77 S CA 0.002 58.263 58.200 0.103 0.000 0.984 77 S CB 0.524 63.778 63.200 0.090 0.000 0.930 77 S HN 0.652 nan 8.310 nan 0.000 0.577 78 R N 1.012 121.696 120.500 0.306 0.000 3.971 78 R HA 0.119 4.459 4.340 -0.000 0.000 0.243 78 R C -1.712 174.674 176.300 0.143 0.000 1.054 78 R CA -0.442 55.866 56.100 0.346 0.000 1.243 78 R CB 0.469 31.126 30.300 0.594 0.000 1.244 78 R HN 0.725 nan 8.270 nan 0.000 0.547 79 R N 3.167 123.682 120.500 0.024 0.000 2.210 79 R HA 0.411 4.751 4.340 -0.000 0.000 0.338 79 R C -0.724 175.479 176.300 -0.162 0.000 1.062 79 R CA -0.484 55.573 56.100 -0.071 0.000 0.902 79 R CB 1.498 31.756 30.300 -0.068 0.000 1.050 79 R HN 0.202 nan 8.270 nan 0.000 0.461 80 V N 1.201 120.965 119.914 -0.251 0.000 2.709 80 V HA 0.335 4.455 4.120 -0.000 0.000 0.308 80 V C 0.985 176.880 176.094 -0.332 0.000 1.062 80 V CA -0.620 61.472 62.300 -0.346 0.000 0.901 80 V CB 1.891 33.363 31.823 -0.585 0.000 1.003 80 V HN 1.035 nan 8.190 nan 0.000 0.425 81 G N 2.749 111.416 108.800 -0.222 0.000 2.380 81 G HA2 0.040 4.000 3.960 -0.000 0.000 0.298 81 G HA3 0.040 4.000 3.960 -0.000 0.000 0.298 81 G C 1.127 175.935 174.900 -0.153 0.000 0.989 81 G CA 1.630 46.650 45.100 -0.134 0.000 0.836 81 G HN 2.161 nan 8.290 nan 0.000 0.511 82 G N -1.332 107.351 108.800 -0.195 0.000 2.083 82 G HA2 0.369 4.329 3.960 -0.000 0.000 0.199 82 G HA3 0.369 4.329 3.960 -0.000 0.000 0.199 82 G C 0.810 175.586 174.900 -0.206 0.000 2.367 82 G CA 1.095 46.096 45.100 -0.164 0.000 1.555 82 G HN 1.984 nan 8.290 nan 0.000 0.490 83 A N 0.244 122.859 122.820 -0.341 0.000 2.296 83 A HA 0.644 4.964 4.320 -0.000 0.000 0.264 83 A C 0.337 177.771 177.584 -0.249 0.000 1.097 83 A CA 0.484 52.364 52.037 -0.261 0.000 0.811 83 A CB 0.165 19.083 19.000 -0.137 0.000 1.072 83 A HN 0.597 nan 8.150 nan 0.000 0.495 84 N N 0.480 119.161 118.700 -0.031 0.000 3.250 84 N HA 0.170 4.910 4.740 -0.000 0.000 0.307 84 N C -1.143 174.486 175.510 0.197 0.000 1.355 84 N CA 0.177 53.262 53.050 0.058 0.000 1.192 84 N CB -0.449 38.074 38.487 0.060 0.000 1.478 84 N HN 0.581 nan 8.380 nan 0.000 0.543 85 Y N 0.995 121.370 120.300 0.126 0.000 2.839 85 Y HA -0.154 4.396 4.550 -0.000 0.000 0.381 85 Y C 0.732 176.655 175.900 0.040 0.000 1.362 85 Y CA -0.605 57.553 58.100 0.097 0.000 1.750 85 Y CB 0.108 38.861 38.460 0.488 0.000 1.227 85 Y HN 0.163 nan 8.280 nan 0.000 0.504 86 Q N 3.188 122.999 119.800 0.018 0.000 2.413 86 Q HA -0.022 4.318 4.340 -0.000 0.000 0.298 86 Q C -0.278 175.729 176.000 0.011 0.000 1.186 86 Q CA 0.282 56.075 55.803 -0.015 0.000 1.014 86 Q CB 0.024 28.702 28.738 -0.101 0.000 1.130 86 Q HN 0.402 nan 8.270 nan 0.000 0.410 87 V N 7.123 127.107 119.914 0.116 0.000 2.498 87 V HA 0.254 4.374 4.120 -0.000 0.000 0.279 87 V C -1.847 174.270 176.094 0.038 0.000 1.048 87 V CA -1.439 60.951 62.300 0.151 0.000 0.967 87 V CB 1.463 33.475 31.823 0.316 0.000 0.988 87 V HN 0.600 nan 8.190 nan 0.000 0.473 88 P HA 0.457 nan 4.420 nan 0.000 0.293 88 P C -1.053 176.253 177.300 0.011 0.000 1.300 88 P CA -0.372 62.737 63.100 0.015 0.000 0.792 88 P CB 1.196 32.915 31.700 0.031 0.000 0.925 89 M N 0.095 119.677 119.600 -0.031 0.000 2.534 89 M HA 0.490 4.970 4.480 -0.000 0.000 0.280 89 M C -0.950 175.326 176.300 -0.040 0.000 1.217 89 M CA -0.984 54.297 55.300 -0.032 0.000 0.893 89 M CB 2.298 34.856 32.600 -0.069 0.000 1.730 89 M HN 0.008 nan 8.290 nan 0.000 0.483 90 E N 1.419 121.607 120.200 -0.019 0.000 2.452 90 E HA 0.278 4.628 4.350 -0.000 0.000 0.261 90 E C -0.788 175.791 176.600 -0.034 0.000 0.987 90 E CA -0.190 56.201 56.400 -0.016 0.000 0.926 90 E CB 0.893 30.591 29.700 -0.002 0.000 0.934 90 E HN 0.404 nan 8.360 nan 0.000 0.452 91 V N 3.264 123.160 119.914 -0.030 0.000 2.465 91 V HA 0.081 4.201 4.120 -0.000 0.000 0.279 91 V C 0.462 176.533 176.094 -0.038 0.000 1.045 91 V CA -0.619 61.655 62.300 -0.043 0.000 0.938 91 V CB 1.283 33.081 31.823 -0.041 0.000 0.986 91 V HN 0.812 nan 8.190 nan 0.000 0.467 92 S N 6.830 122.505 115.700 -0.042 0.000 2.573 92 S HA 0.179 4.649 4.470 -0.000 0.000 0.277 92 S C -0.973 173.603 174.600 -0.041 0.000 1.346 92 S CA -0.597 57.583 58.200 -0.033 0.000 1.034 92 S CB 0.816 63.998 63.200 -0.030 0.000 0.879 92 S HN 0.666 nan 8.310 nan 0.000 0.528 93 P HA -0.190 nan 4.420 nan 0.000 0.218 93 P C 1.441 178.712 177.300 -0.049 0.000 1.148 93 P CA 1.205 64.282 63.100 -0.038 0.000 0.822 93 P CB 0.038 31.722 31.700 -0.026 0.000 0.784 94 R N 1.146 121.619 120.500 -0.044 0.000 2.070 94 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 94 R C 2.629 178.886 176.300 -0.072 0.000 1.138 94 R CA 1.853 57.923 56.100 -0.049 0.000 0.936 94 R CB -1.456 28.822 30.300 -0.038 0.000 0.839 94 R HN -0.042 nan 8.270 nan 0.000 0.429 95 R N 0.026 120.479 120.500 -0.078 0.000 2.096 95 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 95 R C 2.334 178.543 176.300 -0.151 0.000 1.127 95 R CA 1.912 57.946 56.100 -0.109 0.000 0.968 95 R CB -0.263 29.977 30.300 -0.099 0.000 0.861 95 R HN 0.461 nan 8.270 nan 0.000 0.440 96 Q N 0.381 120.107 119.800 -0.123 0.000 2.029 96 Q HA -0.320 4.020 4.340 -0.000 0.000 0.209 96 Q C 2.202 178.095 176.000 -0.177 0.000 0.999 96 Q CA 2.570 58.291 55.803 -0.137 0.000 0.857 96 Q CB -0.119 28.569 28.738 -0.084 0.000 0.926 96 Q HN 0.459 nan 8.270 nan 0.000 0.415 97 Q N -0.496 119.223 119.800 -0.134 0.000 2.002 97 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 97 Q C 2.133 178.034 176.000 -0.165 0.000 0.988 97 Q CA 2.062 57.786 55.803 -0.131 0.000 0.843 97 Q CB -0.148 28.538 28.738 -0.087 0.000 0.908 97 Q HN 0.314 nan 8.270 nan 0.000 0.420 98 S N 1.008 116.613 115.700 -0.157 0.000 2.390 98 S HA -0.242 4.228 4.470 -0.000 0.000 0.234 98 S C 1.924 176.352 174.600 -0.286 0.000 1.063 98 S CA 1.839 59.936 58.200 -0.172 0.000 1.108 98 S CB -0.530 62.578 63.200 -0.154 0.000 0.975 98 S HN 0.370 nan 8.310 nan 0.000 0.442 99 L N 1.017 121.974 121.223 -0.442 0.000 2.027 99 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 99 L C 2.841 179.154 176.870 -0.929 0.000 1.074 99 L CA 1.157 55.460 54.840 -0.895 0.000 0.745 99 L CB -0.906 40.486 42.059 -1.113 0.000 0.898 99 L HN 0.339 nan 8.230 nan 0.000 0.433 100 A N 0.683 123.195 122.820 -0.513 0.000 1.869 100 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 100 A C 2.271 179.809 177.584 -0.076 0.000 1.203 100 A CA 2.009 53.930 52.037 -0.194 0.000 0.638 100 A CB -1.034 17.887 19.000 -0.132 0.000 0.831 100 A HN 0.365 nan 8.150 nan 0.000 0.450 101 L N -1.339 119.842 121.223 -0.070 0.000 2.012 101 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 101 L C 2.857 179.787 176.870 0.100 0.000 1.073 101 L CA 1.984 56.887 54.840 0.105 0.000 0.748 101 L CB -0.644 41.491 42.059 0.128 0.000 0.891 101 L HN 0.518 nan 8.230 nan 0.000 0.431 102 R N -0.291 120.168 120.500 -0.069 0.000 2.083 102 R HA -0.218 4.122 4.340 -0.000 0.000 0.237 102 R C 2.283 178.648 176.300 0.109 0.000 1.137 102 R CA 1.962 58.032 56.100 -0.050 0.000 0.951 102 R CB -0.232 29.964 30.300 -0.173 0.000 0.851 102 R HN 0.334 nan 8.270 nan 0.000 0.434 103 W N 0.981 122.307 121.300 0.044 0.000 2.358 103 W HA -0.113 4.547 4.660 -0.000 0.000 0.303 103 W C 2.098 178.660 176.519 0.070 0.000 1.208 103 W CA 0.527 57.896 57.345 0.039 0.000 1.274 103 W CB -1.085 28.387 29.460 0.019 0.000 1.138 103 W HN 0.161 nan 8.180 nan 0.000 0.515 104 L N -0.235 121.191 121.223 0.339 0.000 1.956 104 L HA -0.293 4.047 4.340 -0.000 0.000 0.216 104 L C 2.338 179.389 176.870 0.302 0.000 1.073 104 L CA 1.611 56.635 54.840 0.305 0.000 0.762 104 L CB -1.518 40.741 42.059 0.334 0.000 0.889 104 L HN -0.235 nan 8.230 nan 0.000 0.433 105 V N -0.693 119.399 119.914 0.297 0.000 2.392 105 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 105 V C 2.430 178.588 176.094 0.107 0.000 1.059 105 V CA 1.673 64.055 62.300 0.137 0.000 1.051 105 V CB -0.598 31.206 31.823 -0.032 0.000 0.658 105 V HN 0.490 nan 8.190 nan 0.000 0.455 106 Q N -0.195 119.686 119.800 0.134 0.000 1.967 106 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 106 Q C 2.514 178.574 176.000 0.098 0.000 0.985 106 Q CA 1.901 57.772 55.803 0.114 0.000 0.839 106 Q CB -0.490 28.345 28.738 0.162 0.000 0.906 106 Q HN 0.639 nan 8.270 nan 0.000 0.423 107 A N 1.156 124.046 122.820 0.117 0.000 1.917 107 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 107 A C 2.316 179.951 177.584 0.085 0.000 1.182 107 A CA 1.897 53.983 52.037 0.082 0.000 0.633 107 A CB -1.047 18.001 19.000 0.080 0.000 0.819 107 A HN 0.461 nan 8.150 nan 0.000 0.448 108 A N -0.055 122.835 122.820 0.116 0.000 1.948 108 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 108 A C 1.676 179.304 177.584 0.074 0.000 1.177 108 A CA 1.721 53.827 52.037 0.114 0.000 0.636 108 A CB -0.545 18.549 19.000 0.157 0.000 0.815 108 A HN 0.572 nan 8.150 nan 0.000 0.449 109 N N -0.472 118.264 118.700 0.060 0.000 2.313 109 N HA 0.035 4.775 4.740 -0.000 0.000 0.207 109 N C 0.647 176.176 175.510 0.032 0.000 1.141 109 N CA 0.187 53.260 53.050 0.038 0.000 0.830 109 N CB 0.483 38.986 38.487 0.025 0.000 1.008 109 N HN 0.464 nan 8.380 nan 0.000 0.481 110 Q N -0.142 119.681 119.800 0.038 0.000 2.280 110 Q HA 0.193 4.533 4.340 -0.000 0.000 0.228 110 Q C 0.483 176.501 176.000 0.030 0.000 0.857 110 Q CA -0.032 55.788 55.803 0.028 0.000 0.939 110 Q CB 0.957 29.710 28.738 0.024 0.000 1.114 110 Q HN 0.247 nan 8.270 nan 0.000 0.514 111 R N 1.583 122.107 120.500 0.040 0.000 2.707 111 R HA 0.039 4.379 4.340 -0.000 0.000 0.270 111 R C -1.185 175.137 176.300 0.038 0.000 1.083 111 R CA -0.803 55.325 56.100 0.047 0.000 1.182 111 R CB 0.345 30.685 30.300 0.067 0.000 1.084 111 R HN -0.028 nan 8.270 nan 0.000 0.528 112 P HA -0.066 nan 4.420 nan 0.000 0.222 112 P C -0.784 176.534 177.300 0.031 0.000 1.157 112 P CA 0.656 63.776 63.100 0.033 0.000 0.816 112 P CB 0.131 31.852 31.700 0.035 0.000 0.813 113 E N 1.913 122.136 120.200 0.039 0.000 2.729 113 E HA -0.107 4.243 4.350 -0.000 0.000 0.246 113 E C 0.823 177.423 176.600 0.000 0.000 0.984 113 E CA 0.291 56.702 56.400 0.018 0.000 0.951 113 E CB 0.298 29.990 29.700 -0.013 0.000 0.914 113 E HN 0.267 nan 8.360 nan 0.000 0.509 114 R N 2.533 123.035 120.500 0.003 0.000 2.119 114 R HA -0.154 4.186 4.340 -0.000 0.000 0.246 114 R C 0.810 177.105 176.300 -0.008 0.000 1.146 114 R CA 1.307 57.407 56.100 -0.000 0.000 0.962 114 R CB -0.234 30.067 30.300 0.002 0.000 0.863 114 R HN 0.362 nan 8.270 nan 0.000 0.442 115 R N 0.611 121.100 120.500 -0.018 0.000 2.216 115 R HA 0.192 4.532 4.340 -0.000 0.000 0.332 115 R C 0.996 177.275 176.300 -0.034 0.000 1.056 115 R CA -0.074 56.011 56.100 -0.024 0.000 0.901 115 R CB 1.196 31.480 30.300 -0.026 0.000 1.039 115 R HN 0.180 nan 8.270 nan 0.000 0.456 116 A N 3.917 126.725 122.820 -0.021 0.000 1.859 116 A HA -0.345 3.975 4.320 -0.000 0.000 0.218 116 A C 2.225 179.795 177.584 -0.022 0.000 1.242 116 A CA 2.418 54.445 52.037 -0.017 0.000 0.661 116 A CB -1.130 17.863 19.000 -0.012 0.000 0.842 116 A HN 0.884 nan 8.150 nan 0.000 0.455 117 A N -1.328 121.481 122.820 -0.018 0.000 2.001 117 A HA -0.198 4.122 4.320 -0.000 0.000 0.224 117 A C 2.251 179.807 177.584 -0.047 0.000 1.203 117 A CA 2.725 54.754 52.037 -0.014 0.000 0.667 117 A CB -1.318 17.675 19.000 -0.013 0.000 0.823 117 A HN 0.719 nan 8.150 nan 0.000 0.473 118 V N -0.502 119.345 119.914 -0.113 0.000 2.270 118 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 118 V C 2.535 178.453 176.094 -0.295 0.000 1.043 118 V CA 2.151 64.280 62.300 -0.284 0.000 1.014 118 V CB -0.868 30.736 31.823 -0.365 0.000 0.645 118 V HN 0.563 nan 8.190 nan 0.000 0.447 119 R N -0.214 120.201 120.500 -0.142 0.000 2.119 119 R HA -0.175 4.165 4.340 -0.000 0.000 0.246 119 R C 2.246 178.582 176.300 0.060 0.000 1.146 119 R CA 1.929 58.013 56.100 -0.026 0.000 0.962 119 R CB -0.511 29.797 30.300 0.013 0.000 0.863 119 R HN 0.458 nan 8.270 nan 0.000 0.442 120 I N 0.210 120.829 120.570 0.081 0.000 2.286 120 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 120 I C 2.635 178.870 176.117 0.197 0.000 1.104 120 I CA 0.929 62.350 61.300 0.202 0.000 1.397 120 I CB -0.490 37.668 38.000 0.263 0.000 1.072 120 I HN 0.201 nan 8.210 nan 0.000 0.417 121 A N 0.664 123.544 122.820 0.100 0.000 1.859 121 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 121 A C 2.119 179.823 177.584 0.200 0.000 1.198 121 A CA 1.909 54.007 52.037 0.102 0.000 0.629 121 A CB -1.342 17.670 19.000 0.020 0.000 0.830 121 A HN 0.454 nan 8.150 nan 0.000 0.446 122 H N -1.651 117.459 119.070 0.068 0.000 2.267 122 H HA -0.160 4.396 4.556 -0.000 0.000 0.297 122 H C 2.306 177.671 175.328 0.062 0.000 1.080 122 H CA 1.291 57.372 56.048 0.055 0.000 1.278 122 H CB -0.049 29.739 29.762 0.045 0.000 1.365 122 H HN 0.562 nan 8.280 nan 0.000 0.489 123 E N 1.286 121.618 120.200 0.220 0.000 2.136 123 E HA -0.199 4.151 4.350 -0.000 0.000 0.202 123 E C 2.189 178.865 176.600 0.126 0.000 1.019 123 E CA 1.038 57.530 56.400 0.154 0.000 0.819 123 E CB -0.412 29.384 29.700 0.160 0.000 0.739 123 E HN 0.381 nan 8.360 nan 0.000 0.458 124 L N -0.663 120.647 121.223 0.145 0.000 1.994 124 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 124 L C 2.627 179.537 176.870 0.066 0.000 1.071 124 L CA 1.804 56.703 54.840 0.099 0.000 0.745 124 L CB -0.348 41.797 42.059 0.142 0.000 0.892 124 L HN 0.300 nan 8.230 nan 0.000 0.431 125 M N -0.955 118.695 119.600 0.083 0.000 2.065 125 M HA -0.265 4.215 4.480 -0.000 0.000 0.259 125 M C 1.882 178.199 176.300 0.029 0.000 1.069 125 M CA 1.871 57.202 55.300 0.051 0.000 1.110 125 M CB -0.801 31.830 32.600 0.052 0.000 1.328 125 M HN 0.143 nan 8.290 nan 0.000 0.405 126 D N 0.578 120.999 120.400 0.035 0.000 2.149 126 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 126 D C 1.927 178.235 176.300 0.014 0.000 1.001 126 D CA 1.896 55.907 54.000 0.018 0.000 0.849 126 D CB -0.054 40.765 40.800 0.032 0.000 0.939 126 D HN 0.382 nan 8.370 nan 0.000 0.449 127 A N 0.545 123.377 122.820 0.021 0.000 1.841 127 A HA -0.004 4.316 4.320 -0.000 0.000 0.214 127 A C 2.340 179.918 177.584 -0.009 0.000 1.195 127 A CA 2.378 54.419 52.037 0.006 0.000 0.611 127 A CB -1.203 17.799 19.000 0.003 0.000 0.835 127 A HN 0.242 nan 8.150 nan 0.000 0.443 128 A N -0.181 122.632 122.820 -0.012 0.000 1.896 128 A HA -0.298 4.022 4.320 -0.000 0.000 0.220 128 A C 1.953 179.530 177.584 -0.012 0.000 1.206 128 A CA 2.087 54.114 52.037 -0.017 0.000 0.647 128 A CB -0.749 18.248 19.000 -0.006 0.000 0.828 128 A HN 0.616 nan 8.150 nan 0.000 0.455 129 E N -2.184 118.012 120.200 -0.006 0.000 2.058 129 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 129 E C 1.501 178.095 176.600 -0.010 0.000 0.997 129 E CA 1.408 57.803 56.400 -0.008 0.000 0.801 129 E CB -0.257 29.438 29.700 -0.008 0.000 0.746 129 E HN 0.906 nan 8.360 nan 0.000 0.450 130 G N 0.963 109.757 108.800 -0.009 0.000 2.507 130 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.205 130 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.205 130 G C 0.182 175.075 174.900 -0.012 0.000 0.996 130 G CA 0.117 45.210 45.100 -0.011 0.000 0.776 130 G HN 0.231 nan 8.290 nan 0.000 0.532 131 K N 0.032 120.427 120.400 -0.009 0.000 2.400 131 K HA 0.855 5.175 4.320 -0.000 0.000 0.249 131 K C 0.572 177.170 176.600 -0.003 0.000 1.069 131 K CA -0.634 55.647 56.287 -0.010 0.000 0.965 131 K CB 1.520 34.014 32.500 -0.010 0.000 1.365 131 K HN 1.596 nan 8.250 nan 0.000 0.539 132 G N -1.319 107.480 108.800 -0.002 0.000 2.719 132 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.686 132 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.686 132 G C 0.596 175.492 174.900 -0.007 0.000 1.201 132 G CA -0.391 44.714 45.100 0.009 0.000 0.768 132 G HN 0.807 nan 8.290 nan 0.000 0.629 133 G N 0.495 109.293 108.800 -0.004 0.000 2.475 133 G HA2 0.169 4.129 3.960 -0.000 0.000 0.220 133 G HA3 0.169 4.129 3.960 -0.000 0.000 0.220 133 G C 2.076 176.939 174.900 -0.062 0.000 1.125 133 G CA 2.891 47.970 45.100 -0.035 0.000 0.755 133 G HN 2.084 nan 8.290 nan 0.000 0.565 134 A N 0.343 123.161 122.820 -0.003 0.000 1.829 134 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 134 A C 2.597 180.159 177.584 -0.038 0.000 1.207 134 A CA 2.174 54.229 52.037 0.031 0.000 0.622 134 A CB -1.068 17.997 19.000 0.108 0.000 0.846 134 A HN 0.329 nan 8.150 nan 0.000 0.447 135 V N 1.334 121.241 119.914 -0.011 0.000 2.324 135 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 135 V C 2.673 178.712 176.094 -0.092 0.000 1.060 135 V CA 2.504 64.787 62.300 -0.029 0.000 1.042 135 V CB -0.812 31.002 31.823 -0.015 0.000 0.650 135 V HN 0.692 nan 8.190 nan 0.000 0.450 136 K N 0.924 121.263 120.400 -0.102 0.000 1.987 136 K HA -0.283 4.037 4.320 -0.000 0.000 0.216 136 K C 2.168 178.641 176.600 -0.213 0.000 1.051 136 K CA 2.294 58.505 56.287 -0.126 0.000 0.942 136 K CB -0.440 31.996 32.500 -0.107 0.000 0.722 136 K HN 0.472 nan 8.250 nan 0.000 0.444 137 K N 0.806 121.009 120.400 -0.329 0.000 2.034 137 K HA -0.200 4.120 4.320 -0.000 0.000 0.214 137 K C 2.298 178.506 176.600 -0.653 0.000 1.051 137 K CA 1.682 57.627 56.287 -0.570 0.000 0.931 137 K CB -0.305 31.631 32.500 -0.939 0.000 0.715 137 K HN 0.169 nan 8.250 nan 0.000 0.446 138 K N 1.935 121.978 120.400 -0.596 0.000 2.113 138 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 138 K C 1.589 178.108 176.600 -0.134 0.000 1.047 138 K CA 1.806 57.925 56.287 -0.281 0.000 0.928 138 K CB -0.012 32.513 32.500 0.041 0.000 0.716 138 K HN 0.309 nan 8.250 nan 0.000 0.446 139 E N -0.039 120.081 120.200 -0.134 0.000 2.158 139 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 139 E C 1.557 178.101 176.600 -0.092 0.000 0.982 139 E CA 1.072 57.422 56.400 -0.082 0.000 0.823 139 E CB -0.007 29.653 29.700 -0.067 0.000 0.766 139 E HN 0.392 nan 8.360 nan 0.000 0.468 140 D N 0.243 120.559 120.400 -0.140 0.000 2.178 140 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 140 D C 1.880 178.119 176.300 -0.101 0.000 0.974 140 D CA 0.556 54.484 54.000 -0.121 0.000 0.841 140 D CB 0.115 40.825 40.800 -0.151 0.000 0.953 140 D HN -0.052 nan 8.370 nan 0.000 0.478 141 V N 0.784 120.625 119.914 -0.122 0.000 2.237 141 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 141 V C 2.139 178.225 176.094 -0.014 0.000 1.046 141 V CA 1.749 64.020 62.300 -0.048 0.000 1.007 141 V CB -0.449 31.385 31.823 0.019 0.000 0.638 141 V HN 0.190 nan 8.190 nan 0.000 0.445 142 E N -0.422 119.774 120.200 -0.007 0.000 2.118 142 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 142 E C 2.434 179.026 176.600 -0.013 0.000 0.992 142 E CA 1.174 57.574 56.400 0.000 0.000 0.804 142 E CB -0.186 29.517 29.700 0.004 0.000 0.741 142 E HN 0.452 nan 8.360 nan 0.000 0.458 143 R N -0.008 120.476 120.500 -0.027 0.000 2.096 143 R HA -0.162 4.178 4.340 -0.000 0.000 0.240 143 R C 2.372 178.657 176.300 -0.025 0.000 1.139 143 R CA 1.566 57.650 56.100 -0.028 0.000 0.952 143 R CB -0.156 30.121 30.300 -0.039 0.000 0.854 143 R HN 0.177 nan 8.270 nan 0.000 0.436 144 M N 0.409 119.991 119.600 -0.029 0.000 2.106 144 M HA -0.119 4.361 4.480 -0.000 0.000 0.259 144 M C 1.467 177.754 176.300 -0.022 0.000 1.068 144 M CA 1.326 56.608 55.300 -0.029 0.000 1.100 144 M CB -1.131 31.451 32.600 -0.030 0.000 1.351 144 M HN 0.154 nan 8.290 nan 0.000 0.404 145 A N -0.328 122.485 122.820 -0.012 0.000 2.261 145 A HA 0.145 4.465 4.320 -0.000 0.000 0.275 145 A C 1.335 178.920 177.584 0.000 0.000 1.246 145 A CA 0.150 52.185 52.037 -0.003 0.000 0.810 145 A CB 0.123 19.124 19.000 0.002 0.000 1.168 145 A HN 0.561 nan 8.150 nan 0.000 0.506 146 E N -2.768 117.437 120.200 0.009 0.000 4.340 146 E HA -0.399 3.951 4.350 -0.000 0.000 0.194 146 E C 1.572 178.180 176.600 0.012 0.000 1.304 146 E CA 2.339 58.744 56.400 0.009 0.000 2.260 146 E CB -1.904 27.797 29.700 0.002 0.000 1.882 146 E HN 1.287 nan 8.360 nan 0.000 0.326 147 A N 0.874 123.696 122.820 0.003 0.000 2.272 147 A HA -0.146 4.174 4.320 -0.000 0.000 0.213 147 A C 1.317 178.910 177.584 0.014 0.000 1.183 147 A CA 1.579 53.617 52.037 0.003 0.000 0.719 147 A CB -0.287 18.707 19.000 -0.011 0.000 0.771 147 A HN 0.332 nan 8.150 nan 0.000 0.484 148 N N -1.608 117.108 118.700 0.026 0.000 2.167 148 N HA 0.058 4.798 4.740 -0.000 0.000 0.234 148 N C 1.032 176.612 175.510 0.117 0.000 1.312 148 N CA -0.151 52.934 53.050 0.058 0.000 0.861 148 N CB 0.198 38.668 38.487 -0.028 0.000 1.217 148 N HN 0.518 nan 8.380 nan 0.000 0.504 149 R N 1.008 121.551 120.500 0.071 0.000 2.341 149 R HA 0.055 4.395 4.340 -0.000 0.000 0.213 149 R C 1.566 177.895 176.300 0.048 0.000 1.082 149 R CA 0.821 56.954 56.100 0.055 0.000 1.017 149 R CB 0.178 30.494 30.300 0.025 0.000 0.860 149 R HN 0.106 nan 8.270 nan 0.000 0.473 150 A N -0.076 122.784 122.820 0.067 0.000 1.968 150 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 150 A C 0.604 178.086 177.584 -0.170 0.000 1.169 150 A CA 0.794 52.782 52.037 -0.082 0.000 0.638 150 A CB -0.128 18.797 19.000 -0.124 0.000 0.812 150 A HN 0.382 nan 8.150 nan 0.000 0.446 151 Y N -0.742 119.478 120.300 -0.135 0.000 2.811 151 Y HA 0.531 5.081 4.550 -0.000 0.000 0.330 151 Y C 1.544 177.314 175.900 -0.216 0.000 1.081 151 Y CA -0.291 57.629 58.100 -0.300 0.000 1.408 151 Y CB -0.379 37.916 38.460 -0.274 0.000 1.235 151 Y HN 0.272 nan 8.280 nan 0.000 0.529 152 A N -0.794 122.079 122.820 0.090 0.000 2.348 152 A HA 0.010 4.330 4.320 -0.000 0.000 0.224 152 A C 1.525 179.189 177.584 0.133 0.000 1.227 152 A CA 0.104 52.204 52.037 0.105 0.000 0.885 152 A CB -0.588 18.467 19.000 0.092 0.000 0.933 152 A HN 0.588 nan 8.150 nan 0.000 0.506 153 H N -2.117 116.910 119.070 -0.072 0.000 2.543 153 H HA 0.081 4.637 4.556 -0.000 0.000 0.269 153 H C 0.159 175.647 175.328 0.266 0.000 1.005 153 H CA 0.017 56.090 56.048 0.043 0.000 1.146 153 H CB -0.851 28.905 29.762 -0.010 0.000 1.353 153 H HN 0.697 nan 8.280 nan 0.000 0.595 154 Y N 1.032 121.241 120.300 -0.151 0.000 2.683 154 Y HA 0.207 4.757 4.550 -0.000 0.000 0.297 154 Y C 1.204 177.173 175.900 0.114 0.000 1.147 154 Y CA -1.096 56.964 58.100 -0.066 0.000 1.274 154 Y CB 0.355 38.806 38.460 -0.014 0.000 1.143 154 Y HN -0.043 nan 8.280 nan 0.000 0.527 155 R N 0.570 121.226 120.500 0.259 0.000 2.398 155 R HA -0.358 3.982 4.340 -0.000 0.000 0.233 155 R C 0.593 177.110 176.300 0.361 0.000 1.022 155 R CA 2.387 58.631 56.100 0.240 0.000 0.855 155 R CB -0.841 29.563 30.300 0.173 0.000 0.962 155 R HN 0.700 nan 8.270 nan 0.000 0.416 156 W N 0.000 121.342 121.300 0.070 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.374 57.345 0.048 0.000 1.226 156 W CB 0.000 29.493 29.460 0.055 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535