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 2wrk_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 0.000 177.593 177.584 0.015 0.000 1.274 2 A CA 0.000 52.044 52.037 0.011 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 R N 0.089 120.596 120.500 0.012 0.000 2.156 3 R HA 0.125 4.465 4.340 0.000 0.000 0.207 3 R C 1.995 178.303 176.300 0.014 0.000 1.040 3 R CA 1.005 57.113 56.100 0.013 0.000 1.013 3 R CB 0.093 30.398 30.300 0.009 0.000 0.931 3 R HN 0.715 nan 8.270 nan 0.000 0.465 4 R N -0.235 120.271 120.500 0.010 0.000 2.043 4 R HA 0.062 4.402 4.340 0.000 0.000 0.221 4 R C 0.549 176.856 176.300 0.011 0.000 1.196 4 R CA 0.847 56.953 56.100 0.010 0.000 0.949 4 R CB -0.056 30.248 30.300 0.006 0.000 0.838 4 R HN -0.103 nan 8.270 nan 0.000 0.446 5 R N 0.274 120.779 120.500 0.009 0.000 2.705 5 R HA 0.265 4.605 4.340 0.000 0.000 0.246 5 R C 0.027 176.333 176.300 0.009 0.000 1.142 5 R CA -0.574 55.531 56.100 0.009 0.000 1.114 5 R CB 0.404 30.707 30.300 0.005 0.000 1.256 5 R HN 0.000 nan 8.270 nan 0.000 0.536 6 R N 1.231 121.735 120.500 0.007 0.000 4.138 6 R HA 0.287 4.627 4.340 0.000 0.000 0.206 6 R C -0.082 176.218 176.300 0.001 0.000 1.667 6 R CA 0.626 56.729 56.100 0.005 0.000 1.481 6 R CB -0.826 29.475 30.300 0.002 0.000 1.388 6 R HN 0.745 nan 8.270 nan 0.000 0.776 7 A N 1.744 124.566 122.820 0.002 0.000 5.568 7 A HA -0.318 4.002 4.320 0.000 0.000 0.322 7 A C 0.174 177.756 177.584 -0.004 0.000 1.802 7 A CA 1.512 53.548 52.037 -0.001 0.000 0.727 7 A CB -0.737 18.260 19.000 -0.004 0.000 1.362 7 A HN 0.674 nan 8.150 nan 0.000 0.396 8 E N -3.187 117.009 120.200 -0.007 0.000 2.405 8 E HA 0.337 4.687 4.350 0.000 0.000 0.262 8 E C -0.945 175.649 176.600 -0.010 0.000 1.127 8 E CA 0.514 56.910 56.400 -0.007 0.000 0.569 8 E CB -0.466 29.231 29.700 -0.005 0.000 1.127 8 E HN 1.425 nan 8.360 nan 0.000 0.411 9 V N 4.129 124.035 119.914 -0.012 0.000 2.611 9 V HA -0.088 4.032 4.120 0.000 0.000 0.296 9 V C 1.559 177.645 176.094 -0.013 0.000 1.006 9 V CA 0.898 63.189 62.300 -0.015 0.000 1.194 9 V CB -0.299 31.513 31.823 -0.018 0.000 0.871 9 V HN 0.494 nan 8.190 nan 0.000 0.470 10 R N 3.345 123.836 120.500 -0.014 0.000 2.980 10 R HA 0.123 4.463 4.340 0.000 0.000 0.285 10 R C 0.130 176.424 176.300 -0.010 0.000 1.072 10 R CA -0.157 55.936 56.100 -0.012 0.000 1.203 10 R CB 0.236 30.528 30.300 -0.014 0.000 1.163 10 R HN 0.695 nan 8.270 nan 0.000 0.545 11 Q N 1.536 121.331 119.800 -0.008 0.000 2.337 11 Q HA 0.294 4.634 4.340 0.000 0.000 0.264 11 Q C -1.230 174.768 176.000 -0.003 0.000 1.007 11 Q CA -0.257 55.543 55.803 -0.005 0.000 0.727 11 Q CB 1.269 30.006 28.738 -0.002 0.000 1.256 11 Q HN 0.474 nan 8.270 nan 0.000 0.467 12 L N 1.748 122.968 121.223 -0.004 0.000 2.483 12 L HA 0.217 4.557 4.340 0.000 0.000 0.275 12 L C 0.535 177.408 176.870 0.006 0.000 1.220 12 L CA 0.026 54.864 54.840 -0.002 0.000 0.833 12 L CB 0.511 42.567 42.059 -0.005 0.000 1.102 12 L HN 0.557 nan 8.230 nan 0.000 0.490 13 Q N 3.158 122.962 119.800 0.008 0.000 2.290 13 Q HA 0.349 4.689 4.340 0.000 0.000 0.259 13 Q C -2.315 173.701 176.000 0.026 0.000 0.941 13 Q CA -1.862 53.951 55.803 0.017 0.000 0.912 13 Q CB 1.615 30.363 28.738 0.016 0.000 1.244 13 Q HN 0.283 nan 8.270 nan 0.000 0.441 14 P HA -0.193 nan 4.420 nan 0.000 0.270 14 P C -0.810 176.533 177.300 0.071 0.000 1.181 14 P CA 0.336 63.468 63.100 0.054 0.000 0.767 14 P CB 0.416 32.150 31.700 0.057 0.000 0.799 15 D N 1.149 121.608 120.400 0.098 0.000 2.400 15 D HA -0.035 4.605 4.640 0.000 0.000 0.238 15 D C 0.515 176.913 176.300 0.164 0.000 1.157 15 D CA 0.308 54.400 54.000 0.152 0.000 0.889 15 D CB 0.369 41.296 40.800 0.212 0.000 1.199 15 D HN 0.218 nan 8.370 nan 0.000 0.436 16 L N 2.425 123.760 121.223 0.186 0.000 2.728 16 L HA 0.152 4.492 4.340 0.000 0.000 0.235 16 L C 0.771 177.705 176.870 0.107 0.000 1.197 16 L CA -0.336 54.579 54.840 0.126 0.000 0.992 16 L CB 0.051 42.174 42.059 0.107 0.000 1.263 16 L HN 0.239 nan 8.230 nan 0.000 0.484 17 V N -2.795 117.229 119.914 0.184 0.000 3.151 17 V HA 0.031 4.151 4.120 0.000 0.000 0.235 17 V C 0.835 176.979 176.094 0.084 0.000 1.501 17 V CA 0.214 62.572 62.300 0.098 0.000 1.211 17 V CB 0.313 32.204 31.823 0.113 0.000 1.049 17 V HN 0.197 nan 8.190 nan 0.000 0.455 18 Y N 0.916 121.263 120.300 0.078 0.000 2.453 18 Y HA 0.584 5.134 4.550 0.000 0.000 0.247 18 Y C 1.823 177.761 175.900 0.063 0.000 1.124 18 Y CA -0.119 58.023 58.100 0.071 0.000 1.243 18 Y CB 0.442 38.965 38.460 0.104 0.000 1.213 18 Y HN 0.279 nan 8.280 nan 0.000 0.523 19 G N 1.498 110.431 108.800 0.221 0.000 2.323 19 G HA2 -0.276 3.684 3.960 0.000 0.000 0.292 19 G HA3 -0.276 3.684 3.960 0.000 0.000 0.292 19 G C -0.484 174.494 174.900 0.131 0.000 1.040 19 G CA 0.632 45.814 45.100 0.136 0.000 0.942 19 G HN 0.328 nan 8.290 nan 0.000 0.506 20 D N -0.333 120.155 120.400 0.147 0.000 2.408 20 D HA 0.425 5.065 4.640 0.000 0.000 0.243 20 D C 1.814 178.158 176.300 0.072 0.000 1.075 20 D CA 0.031 54.097 54.000 0.111 0.000 0.832 20 D CB 1.780 42.654 40.800 0.124 0.000 1.162 20 D HN 0.321 nan 8.370 nan 0.000 0.515 21 V N 3.187 123.137 119.914 0.060 0.000 2.287 21 V HA -0.194 3.926 4.120 0.000 0.000 0.248 21 V C 2.494 178.612 176.094 0.040 0.000 1.053 21 V CA 1.022 63.346 62.300 0.040 0.000 1.027 21 V CB -0.994 30.848 31.823 0.032 0.000 0.646 21 V HN 0.577 nan 8.190 nan 0.000 0.447 22 L N -0.422 120.841 121.223 0.067 0.000 2.187 22 L HA -0.113 4.227 4.340 0.000 0.000 0.213 22 L C 2.498 179.455 176.870 0.144 0.000 1.100 22 L CA 1.324 56.228 54.840 0.108 0.000 0.765 22 L CB -0.098 42.041 42.059 0.134 0.000 0.904 22 L HN 0.241 nan 8.230 nan 0.000 0.437 23 V N -0.399 119.535 119.914 0.034 0.000 2.323 23 V HA -0.267 3.853 4.120 0.000 0.000 0.244 23 V C 2.664 178.597 176.094 -0.268 0.000 1.041 23 V CA 2.136 64.300 62.300 -0.228 0.000 1.025 23 V CB -0.621 31.041 31.823 -0.268 0.000 0.656 23 V HN 0.715 nan 8.190 nan 0.000 0.451 24 T N -0.862 113.618 114.554 -0.123 0.000 2.788 24 T HA -0.173 4.177 4.350 0.000 0.000 0.268 24 T C 1.965 176.600 174.700 -0.109 0.000 1.044 24 T CA 1.450 63.479 62.100 -0.118 0.000 1.139 24 T CB -0.606 68.238 68.868 -0.040 0.000 0.867 24 T HN 0.460 nan 8.240 nan 0.000 0.454 25 A N 1.541 124.336 122.820 -0.042 0.000 1.859 25 A HA -0.037 4.283 4.320 0.000 0.000 0.217 25 A C 2.072 179.644 177.584 -0.021 0.000 1.198 25 A CA 1.862 53.889 52.037 -0.017 0.000 0.629 25 A CB -1.363 17.654 19.000 0.029 0.000 0.830 25 A HN 0.487 nan 8.150 nan 0.000 0.446 26 F N 0.120 119.991 119.950 -0.133 0.000 2.095 26 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 26 F C 1.988 177.630 175.800 -0.263 0.000 1.104 26 F CA 1.631 59.549 58.000 -0.138 0.000 1.232 26 F CB -0.325 38.658 39.000 -0.029 0.000 0.987 26 F HN 0.199 nan 8.300 nan 0.000 0.475 27 I N 0.293 120.619 120.570 -0.407 0.000 2.530 27 I HA -0.346 3.824 4.170 0.000 0.000 0.257 27 I C 1.998 177.924 176.117 -0.319 0.000 1.179 27 I CA 0.974 61.999 61.300 -0.458 0.000 1.440 27 I CB -0.417 37.331 38.000 -0.420 0.000 1.087 27 I HN 0.241 nan 8.210 nan 0.000 0.440 28 N N 0.767 119.321 118.700 -0.243 0.000 2.135 28 N HA -0.143 4.597 4.740 0.000 0.000 0.186 28 N C 1.652 177.040 175.510 -0.203 0.000 1.027 28 N CA 1.005 53.949 53.050 -0.176 0.000 0.849 28 N CB -0.162 38.252 38.487 -0.121 0.000 1.002 28 N HN 0.231 nan 8.380 nan 0.000 0.425 29 K N 1.234 121.479 120.400 -0.259 0.000 2.281 29 K HA -0.027 4.293 4.320 0.000 0.000 0.203 29 K C 1.793 178.222 176.600 -0.286 0.000 1.046 29 K CA 0.501 56.633 56.287 -0.258 0.000 0.938 29 K CB -0.157 32.171 32.500 -0.286 0.000 0.737 29 K HN 0.324 nan 8.250 nan 0.000 0.458 30 I N 0.190 120.543 120.570 -0.362 0.000 2.716 30 I HA 0.016 4.186 4.170 0.000 0.000 0.259 30 I C 1.466 177.482 176.117 -0.169 0.000 1.172 30 I CA 0.062 61.193 61.300 -0.281 0.000 1.478 30 I CB -0.658 37.155 38.000 -0.312 0.000 1.104 30 I HN 0.166 nan 8.210 nan 0.000 0.439 31 M N 2.301 121.806 119.600 -0.159 0.000 2.252 31 M HA 0.129 4.609 4.480 0.000 0.000 0.333 31 M C -0.400 175.853 176.300 -0.080 0.000 1.111 31 M CA 0.839 56.076 55.300 -0.105 0.000 1.140 31 M CB 0.576 33.118 32.600 -0.096 0.000 1.538 31 M HN 0.058 nan 8.290 nan 0.000 0.448 32 R N 2.609 123.075 120.500 -0.057 0.000 2.651 32 R HA 0.249 4.589 4.340 0.000 0.000 0.278 32 R C -0.911 175.370 176.300 -0.032 0.000 1.010 32 R CA -0.831 55.243 56.100 -0.043 0.000 0.896 32 R CB 1.330 31.608 30.300 -0.036 0.000 1.211 32 R HN 0.899 nan 8.270 nan 0.000 0.456 33 D N 1.158 121.542 120.400 -0.027 0.000 2.860 33 D HA -0.227 4.413 4.640 0.000 0.000 0.229 33 D C 0.803 177.091 176.300 -0.020 0.000 1.169 33 D CA 1.814 55.801 54.000 -0.020 0.000 0.737 33 D CB -0.829 39.962 40.800 -0.016 0.000 1.080 33 D HN 1.116 nan 8.370 nan 0.000 0.424 34 G N 0.044 108.829 108.800 -0.025 0.000 2.162 34 G HA2 -0.398 3.562 3.960 0.000 0.000 0.260 34 G HA3 -0.398 3.562 3.960 0.000 0.000 0.260 34 G C 0.486 175.373 174.900 -0.021 0.000 0.976 34 G CA 0.634 45.720 45.100 -0.023 0.000 0.655 34 G HN 0.483 nan 8.290 nan 0.000 0.533 35 K N 0.520 120.907 120.400 -0.022 0.000 3.322 35 K HA 0.217 4.537 4.320 0.000 0.000 0.291 35 K C 1.785 178.373 176.600 -0.021 0.000 1.131 35 K CA 0.284 56.561 56.287 -0.017 0.000 1.185 35 K CB 0.165 32.657 32.500 -0.015 0.000 1.338 35 K HN 0.410 nan 8.250 nan 0.000 0.380 36 K N 1.399 121.785 120.400 -0.024 0.000 2.242 36 K HA -0.292 4.028 4.320 0.000 0.000 0.206 36 K C 1.745 178.337 176.600 -0.014 0.000 1.045 36 K CA 1.436 57.705 56.287 -0.029 0.000 0.930 36 K CB 0.024 32.510 32.500 -0.024 0.000 0.726 36 K HN 0.330 nan 8.250 nan 0.000 0.462 37 N N 0.909 119.611 118.700 0.004 0.000 2.062 37 N HA -0.182 4.558 4.740 0.000 0.000 0.191 37 N C 1.957 177.482 175.510 0.025 0.000 1.042 37 N CA 1.373 54.439 53.050 0.026 0.000 0.845 37 N CB -0.199 38.305 38.487 0.028 0.000 1.024 37 N HN 0.193 nan 8.380 nan 0.000 0.424 38 L N 1.671 122.901 121.223 0.011 0.000 2.051 38 L HA -0.158 4.182 4.340 0.000 0.000 0.214 38 L C 2.305 179.173 176.870 -0.003 0.000 1.076 38 L CA 2.300 57.145 54.840 0.008 0.000 0.758 38 L CB -1.173 40.885 42.059 -0.002 0.000 0.890 38 L HN 0.258 nan 8.230 nan 0.000 0.433 39 A N -0.686 122.116 122.820 -0.030 0.000 1.930 39 A HA 0.024 4.344 4.320 0.000 0.000 0.217 39 A C 2.470 180.005 177.584 -0.081 0.000 1.175 39 A CA 1.687 53.685 52.037 -0.065 0.000 0.627 39 A CB -1.126 17.811 19.000 -0.104 0.000 0.815 39 A HN 0.634 nan 8.150 nan 0.000 0.443 40 A N 0.004 122.784 122.820 -0.066 0.000 1.883 40 A HA -0.175 4.145 4.320 0.000 0.000 0.217 40 A C 2.193 179.714 177.584 -0.105 0.000 1.186 40 A CA 1.564 53.525 52.037 -0.127 0.000 0.624 40 A CB -0.501 18.544 19.000 0.075 0.000 0.822 40 A HN 0.561 nan 8.150 nan 0.000 0.444 41 R N -0.448 120.100 120.500 0.080 0.000 2.205 41 R HA -0.199 4.141 4.340 0.000 0.000 0.221 41 R C 2.029 178.382 176.300 0.089 0.000 1.101 41 R CA 2.054 58.241 56.100 0.146 0.000 0.869 41 R CB -0.926 29.428 30.300 0.091 0.000 0.815 41 R HN 0.583 nan 8.270 nan 0.000 0.434 42 I N 0.117 120.714 120.570 0.045 0.000 2.178 42 I HA -0.418 3.752 4.170 0.000 0.000 0.243 42 I C 2.433 178.582 176.117 0.054 0.000 1.019 42 I CA 1.862 63.186 61.300 0.040 0.000 1.294 42 I CB -0.637 37.377 38.000 0.024 0.000 0.996 42 I HN 0.211 nan 8.210 nan 0.000 0.415 43 F N 1.194 121.048 119.950 -0.160 0.000 2.091 43 F HA -0.291 4.236 4.527 -0.000 0.000 0.299 43 F C 2.474 178.194 175.800 -0.133 0.000 1.103 43 F CA 1.573 59.452 58.000 -0.203 0.000 1.228 43 F CB -0.932 37.802 39.000 -0.444 0.000 0.984 43 F HN 0.027 nan 8.300 nan 0.000 0.477 44 Y N 0.401 120.634 120.300 -0.111 0.000 2.145 44 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 44 Y C 2.416 178.224 175.900 -0.153 0.000 1.145 44 Y CA 0.704 58.688 58.100 -0.194 0.000 1.148 44 Y CB -0.600 37.855 38.460 -0.008 0.000 0.981 44 Y HN 0.035 nan 8.280 nan 0.000 0.507 45 D N 0.218 120.672 120.400 0.090 0.000 2.190 45 D HA -0.212 4.428 4.640 0.000 0.000 0.200 45 D C 2.057 178.349 176.300 -0.014 0.000 0.992 45 D CA 1.270 55.292 54.000 0.036 0.000 0.854 45 D CB -0.483 40.337 40.800 0.034 0.000 0.936 45 D HN 0.397 nan 8.370 nan 0.000 0.462 46 A N 0.490 123.274 122.820 -0.060 0.000 1.855 46 A HA -0.172 4.148 4.320 0.000 0.000 0.215 46 A C 2.488 180.010 177.584 -0.104 0.000 1.191 46 A CA 1.435 53.425 52.037 -0.077 0.000 0.613 46 A CB -1.017 17.939 19.000 -0.073 0.000 0.829 46 A HN 0.405 nan 8.150 nan 0.000 0.442 47 C N -0.051 119.120 119.300 -0.216 0.000 2.396 47 C HA -0.181 4.279 4.460 0.000 0.000 0.277 47 C C 2.625 177.592 174.990 -0.039 0.000 1.231 47 C CA 1.410 60.336 59.018 -0.154 0.000 1.775 47 C CB -1.363 26.292 27.740 -0.142 0.000 2.036 47 C HN 0.619 nan 8.230 nan 0.000 0.484 48 K N 0.735 121.121 120.400 -0.024 0.000 2.025 48 K HA -0.020 4.300 4.320 0.000 0.000 0.207 48 K C 1.641 178.244 176.600 0.006 0.000 1.049 48 K CA 1.035 57.320 56.287 -0.002 0.000 0.933 48 K CB -0.202 32.300 32.500 0.003 0.000 0.714 48 K HN 0.352 nan 8.250 nan 0.000 0.438 49 I N 1.465 122.038 120.570 0.005 0.000 3.083 49 I HA -0.150 4.020 4.170 0.000 0.000 0.273 49 I C 1.743 177.886 176.117 0.044 0.000 1.297 49 I CA 0.977 62.293 61.300 0.025 0.000 1.452 49 I CB -0.811 37.199 38.000 0.016 0.000 1.078 49 I HN 0.164 nan 8.210 nan 0.000 0.484 50 I N 0.124 120.710 120.570 0.027 0.000 3.228 50 I HA -0.063 4.107 4.170 0.000 0.000 0.279 50 I C 2.262 178.399 176.117 0.033 0.000 1.221 50 I CA 0.650 61.972 61.300 0.037 0.000 1.458 50 I CB -0.524 37.489 38.000 0.023 0.000 1.105 50 I HN 0.226 nan 8.210 nan 0.000 0.445 51 Q N 0.656 120.470 119.800 0.024 0.000 2.187 51 Q HA -0.088 4.252 4.340 0.000 0.000 0.199 51 Q C 1.766 177.779 176.000 0.021 0.000 0.957 51 Q CA 0.905 56.720 55.803 0.020 0.000 0.857 51 Q CB 0.121 28.866 28.738 0.012 0.000 0.929 51 Q HN 0.461 nan 8.270 nan 0.000 0.453 52 E N 1.155 121.371 120.200 0.026 0.000 1.983 52 E HA -0.103 4.247 4.350 0.000 0.000 0.202 52 E C 1.808 178.428 176.600 0.032 0.000 0.944 52 E CA 0.380 56.797 56.400 0.029 0.000 0.903 52 E CB -0.271 29.451 29.700 0.037 0.000 0.843 52 E HN 0.051 nan 8.360 nan 0.000 0.542 53 K N 0.077 120.505 120.400 0.047 0.000 2.056 53 K HA -0.175 4.145 4.320 0.000 0.000 0.225 53 K C 1.617 178.232 176.600 0.025 0.000 1.053 53 K CA 1.582 57.893 56.287 0.039 0.000 0.966 53 K CB -0.998 31.537 32.500 0.059 0.000 0.735 53 K HN 0.349 nan 8.250 nan 0.000 0.455 54 T N -2.453 112.118 114.554 0.030 0.000 2.949 54 T HA 0.504 4.854 4.350 0.000 0.000 0.287 54 T C 1.004 175.718 174.700 0.023 0.000 1.034 54 T CA -0.193 61.921 62.100 0.023 0.000 1.018 54 T CB 1.911 70.795 68.868 0.026 0.000 1.135 54 T HN 0.228 nan 8.240 nan 0.000 0.532 55 G N 0.882 109.694 108.800 0.019 0.000 2.887 55 G HA2 0.133 4.093 3.960 0.000 0.000 0.211 55 G HA3 0.133 4.093 3.960 0.000 0.000 0.211 55 G C 0.501 175.414 174.900 0.022 0.000 1.152 55 G CA -0.120 44.991 45.100 0.018 0.000 0.769 55 G HN 0.615 nan 8.290 nan 0.000 0.541 56 Q N 1.184 121.000 119.800 0.027 0.000 2.479 56 Q HA 0.114 4.454 4.340 0.000 0.000 0.267 56 Q C -0.332 175.694 176.000 0.042 0.000 1.071 56 Q CA 0.325 56.148 55.803 0.034 0.000 0.935 56 Q CB 0.532 29.293 28.738 0.038 0.000 1.295 56 Q HN 0.384 nan 8.270 nan 0.000 0.476 57 E N 3.238 123.469 120.200 0.053 0.000 2.344 57 E HA 0.039 4.389 4.350 0.000 0.000 0.270 57 E C -1.536 175.120 176.600 0.095 0.000 1.021 57 E CA -1.277 55.165 56.400 0.070 0.000 0.887 57 E CB 0.075 29.824 29.700 0.080 0.000 0.997 57 E HN 0.295 nan 8.360 nan 0.000 0.429 58 P HA -0.312 nan 4.420 nan 0.000 0.216 58 P C 1.451 178.812 177.300 0.102 0.000 1.167 58 P CA 1.146 64.293 63.100 0.079 0.000 0.914 58 P CB 0.187 31.928 31.700 0.068 0.000 0.793 59 L N 0.275 121.607 121.223 0.181 0.000 1.976 59 L HA -0.244 4.096 4.340 0.000 0.000 0.223 59 L C 2.744 179.726 176.870 0.186 0.000 1.081 59 L CA 2.729 57.670 54.840 0.170 0.000 0.784 59 L CB -1.381 40.863 42.059 0.308 0.000 0.896 59 L HN -0.167 nan 8.230 nan 0.000 0.438 60 K N -0.847 119.642 120.400 0.149 0.000 2.127 60 K HA -0.220 4.100 4.320 0.000 0.000 0.212 60 K C 1.749 178.403 176.600 0.090 0.000 1.050 60 K CA 2.315 58.665 56.287 0.106 0.000 0.929 60 K CB -0.832 31.716 32.500 0.080 0.000 0.715 60 K HN 0.377 nan 8.250 nan 0.000 0.457 61 V N 0.301 120.274 119.914 0.098 0.000 2.223 61 V HA -0.210 3.910 4.120 0.000 0.000 0.244 61 V C 1.972 178.119 176.094 0.088 0.000 1.045 61 V CA 1.955 64.302 62.300 0.079 0.000 1.000 61 V CB -0.727 31.145 31.823 0.080 0.000 0.635 61 V HN 0.332 nan 8.190 nan 0.000 0.445 62 F N 1.793 121.715 119.950 -0.046 0.000 2.052 62 F HA -0.399 4.128 4.527 0.000 0.000 0.297 62 F C 2.572 178.315 175.800 -0.095 0.000 1.166 62 F CA 2.781 60.722 58.000 -0.099 0.000 1.218 62 F CB -0.789 38.155 39.000 -0.093 0.000 0.943 62 F HN 0.098 nan 8.300 nan 0.000 0.521 63 K N 0.453 120.835 120.400 -0.029 0.000 2.097 63 K HA -0.349 3.971 4.320 0.000 0.000 0.214 63 K C 2.127 178.636 176.600 -0.153 0.000 1.052 63 K CA 2.279 58.484 56.287 -0.138 0.000 0.932 63 K CB -0.978 31.543 32.500 0.034 0.000 0.716 63 K HN 0.596 nan 8.250 nan 0.000 0.455 64 Q N -0.144 119.615 119.800 -0.069 0.000 2.030 64 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 64 Q C 1.902 177.848 176.000 -0.090 0.000 0.986 64 Q CA 2.546 58.316 55.803 -0.055 0.000 0.843 64 Q CB -0.829 27.901 28.738 -0.013 0.000 0.904 64 Q HN 0.359 nan 8.270 nan 0.000 0.420 65 A N 0.075 122.829 122.820 -0.110 0.000 1.849 65 A HA -0.196 4.124 4.320 0.000 0.000 0.217 65 A C 2.382 179.865 177.584 -0.170 0.000 1.202 65 A CA 1.946 53.914 52.037 -0.115 0.000 0.629 65 A CB -1.364 17.572 19.000 -0.106 0.000 0.834 65 A HN 0.332 nan 8.150 nan 0.000 0.447 66 V N 0.386 120.095 119.914 -0.341 0.000 2.636 66 V HA -0.303 3.817 4.120 0.000 0.000 0.258 66 V C 2.591 178.571 176.094 -0.191 0.000 1.092 66 V CA 2.707 64.794 62.300 -0.355 0.000 1.110 66 V CB -0.715 30.724 31.823 -0.640 0.000 0.685 66 V HN 0.804 nan 8.190 nan 0.000 0.481 67 E N 0.934 121.043 120.200 -0.152 0.000 2.028 67 E HA -0.168 4.182 4.350 0.000 0.000 0.191 67 E C 1.822 178.398 176.600 -0.041 0.000 0.988 67 E CA 1.637 57.986 56.400 -0.085 0.000 0.799 67 E CB -0.368 29.292 29.700 -0.067 0.000 0.755 67 E HN 0.633 nan 8.360 nan 0.000 0.447 68 N N -0.101 118.580 118.700 -0.031 0.000 2.571 68 N HA -0.066 4.674 4.740 0.000 0.000 0.189 68 N C 1.097 176.628 175.510 0.034 0.000 1.154 68 N CA 0.803 53.853 53.050 0.000 0.000 0.907 68 N CB 0.453 38.939 38.487 -0.002 0.000 0.977 68 N HN 0.140 nan 8.380 nan 0.000 0.449 69 V N 0.029 119.970 119.914 0.045 0.000 3.471 69 V HA 0.047 4.167 4.120 0.000 0.000 0.258 69 V C 0.853 177.065 176.094 0.196 0.000 1.192 69 V CA 0.146 62.530 62.300 0.141 0.000 1.116 69 V CB -0.039 31.880 31.823 0.158 0.000 0.792 69 V HN 0.091 nan 8.190 nan 0.000 0.459 70 K N 3.182 123.629 120.400 0.079 0.000 2.472 70 K HA 0.124 4.444 4.320 0.000 0.000 0.280 70 K C -2.331 174.338 176.600 0.115 0.000 1.028 70 K CA -0.910 55.410 56.287 0.055 0.000 1.045 70 K CB 0.320 32.816 32.500 -0.006 0.000 0.902 70 K HN 0.252 nan 8.250 nan 0.000 0.478 71 P HA 0.124 nan 4.420 nan 0.000 0.284 71 P C -0.240 177.112 177.300 0.086 0.000 1.253 71 P CA -0.369 62.834 63.100 0.171 0.000 0.800 71 P CB 1.590 33.462 31.700 0.286 0.000 0.961 72 R N 3.469 124.009 120.500 0.066 0.000 2.055 72 R HA 0.111 4.451 4.340 0.000 0.000 0.228 72 R C 0.774 177.097 176.300 0.038 0.000 1.143 72 R CA 1.831 57.954 56.100 0.039 0.000 0.945 72 R CB -0.256 30.063 30.300 0.031 0.000 0.841 72 R HN 0.523 nan 8.270 nan 0.000 0.429 73 M N -0.641 118.988 119.600 0.048 0.000 2.618 73 M HA 0.333 4.813 4.480 0.000 0.000 0.281 73 M C -1.033 175.307 176.300 0.066 0.000 1.267 73 M CA -0.940 54.388 55.300 0.046 0.000 0.845 73 M CB 2.920 35.542 32.600 0.036 0.000 1.732 73 M HN 0.161 nan 8.290 nan 0.000 0.461 74 E N -0.214 120.026 120.200 0.067 0.000 2.447 74 E HA 0.799 5.149 4.350 0.000 0.000 0.258 74 E C -1.541 175.104 176.600 0.076 0.000 0.916 74 E CA -1.065 55.385 56.400 0.083 0.000 0.846 74 E CB 1.796 31.558 29.700 0.103 0.000 1.517 74 E HN 0.365 nan 8.360 nan 0.000 0.418 75 V N 0.514 120.477 119.914 0.082 0.000 2.417 75 V HA 0.548 4.668 4.120 0.000 0.000 0.291 75 V C -0.395 175.754 176.094 0.091 0.000 1.024 75 V CA -0.752 61.600 62.300 0.086 0.000 0.861 75 V CB 0.927 32.799 31.823 0.082 0.000 0.985 75 V HN 0.539 nan 8.190 nan 0.000 0.436 76 R N 2.139 122.702 120.500 0.105 0.000 2.686 76 R HA 0.626 4.966 4.340 0.000 0.000 0.286 76 R C -0.448 175.929 176.300 0.129 0.000 0.969 76 R CA -0.593 55.576 56.100 0.116 0.000 0.898 76 R CB 2.267 32.645 30.300 0.131 0.000 1.183 76 R HN 0.714 nan 8.270 nan 0.000 0.456 77 S N 1.386 117.150 115.700 0.107 0.000 2.593 77 S HA 0.293 4.763 4.470 0.000 0.000 0.269 77 S C -0.087 174.569 174.600 0.092 0.000 1.334 77 S CA -0.203 58.047 58.200 0.083 0.000 1.015 77 S CB 0.760 63.983 63.200 0.038 0.000 0.912 77 S HN 0.365 nan 8.310 nan 0.000 0.541 78 R N 0.986 121.523 120.500 0.061 0.000 2.744 78 R HA 0.372 4.712 4.340 0.000 0.000 0.279 78 R C -0.831 175.407 176.300 -0.103 0.000 0.977 78 R CA -0.887 55.219 56.100 0.011 0.000 0.906 78 R CB 0.985 31.355 30.300 0.118 0.000 1.197 78 R HN 0.590 nan 8.270 nan 0.000 0.463 79 R N 3.382 123.767 120.500 -0.191 0.000 2.410 79 R HA 0.388 4.728 4.340 0.000 0.000 0.288 79 R C -0.462 175.679 176.300 -0.264 0.000 1.051 79 R CA 0.414 56.376 56.100 -0.230 0.000 1.021 79 R CB 0.835 30.990 30.300 -0.241 0.000 1.032 79 R HN 0.573 nan 8.270 nan 0.000 0.481 80 V N 0.192 119.941 119.914 -0.275 0.000 4.121 80 V HA 0.481 4.601 4.120 0.000 0.000 0.162 80 V C 0.488 176.454 176.094 -0.213 0.000 1.393 80 V CA 0.455 62.596 62.300 -0.267 0.000 1.131 80 V CB -0.374 31.252 31.823 -0.328 0.000 1.170 80 V HN 0.901 nan 8.190 nan 0.000 0.598 81 G N -0.315 108.336 108.800 -0.248 0.000 2.393 81 G HA2 0.452 4.412 3.960 0.000 0.000 0.264 81 G HA3 0.452 4.412 3.960 0.000 0.000 0.264 81 G C 0.084 174.862 174.900 -0.204 0.000 1.221 81 G CA 0.095 45.087 45.100 -0.181 0.000 0.912 81 G HN 1.213 nan 8.290 nan 0.000 0.483 82 G N 0.318 109.027 108.800 -0.151 0.000 2.819 82 G HA2 0.602 4.562 3.960 0.000 0.000 0.272 82 G HA3 0.602 4.562 3.960 0.000 0.000 0.272 82 G C 0.244 175.034 174.900 -0.183 0.000 0.701 82 G CA 1.496 46.514 45.100 -0.137 0.000 2.095 82 G HN 1.752 nan 8.290 nan 0.000 0.577 83 A N 1.800 124.443 122.820 -0.295 0.000 2.512 83 A HA 0.479 4.799 4.320 0.000 0.000 0.294 83 A C -0.327 176.960 177.584 -0.494 0.000 1.054 83 A CA -0.892 50.884 52.037 -0.435 0.000 0.756 83 A CB 0.818 19.369 19.000 -0.748 0.000 1.293 83 A HN 0.440 nan 8.150 nan 0.000 0.395 84 N N 2.486 121.024 118.700 -0.271 0.000 2.602 84 N HA 0.228 4.968 4.740 0.000 0.000 0.238 84 N C -1.291 174.188 175.510 -0.052 0.000 1.084 84 N CA 0.061 53.019 53.050 -0.152 0.000 0.952 84 N CB 0.345 38.792 38.487 -0.067 0.000 1.244 84 N HN 0.662 nan 8.380 nan 0.000 0.512 85 Y N 1.534 121.746 120.300 -0.148 0.000 2.477 85 Y HA 0.071 4.621 4.550 -0.000 0.000 0.349 85 Y C 0.565 176.396 175.900 -0.115 0.000 0.977 85 Y CA -1.105 56.851 58.100 -0.239 0.000 1.214 85 Y CB 0.545 38.933 38.460 -0.121 0.000 1.124 85 Y HN 0.248 nan 8.280 nan 0.000 0.521 86 Q N 3.565 123.392 119.800 0.045 0.000 2.402 86 Q HA 0.198 4.538 4.340 0.000 0.000 0.238 86 Q C -0.538 175.552 176.000 0.150 0.000 1.126 86 Q CA -0.414 55.447 55.803 0.097 0.000 0.904 86 Q CB 0.656 29.450 28.738 0.093 0.000 1.357 86 Q HN 0.419 nan 8.270 nan 0.000 0.491 87 V N 5.392 125.403 119.914 0.162 0.000 2.546 87 V HA 0.260 4.380 4.120 0.000 0.000 0.284 87 V C -1.822 174.351 176.094 0.132 0.000 1.050 87 V CA -1.645 60.756 62.300 0.168 0.000 0.981 87 V CB 1.102 33.043 31.823 0.197 0.000 0.990 87 V HN 0.635 nan 8.190 nan 0.000 0.474 88 P HA 0.444 nan 4.420 nan 0.000 0.297 88 P C -1.085 176.257 177.300 0.070 0.000 1.331 88 P CA -0.429 62.720 63.100 0.082 0.000 0.803 88 P CB 1.065 32.805 31.700 0.066 0.000 0.929 89 M N 0.193 119.830 119.600 0.060 0.000 2.284 89 M HA 0.436 4.916 4.480 0.000 0.000 0.281 89 M C -0.722 175.590 176.300 0.021 0.000 1.083 89 M CA -0.806 54.517 55.300 0.039 0.000 0.965 89 M CB 2.219 34.843 32.600 0.039 0.000 1.717 89 M HN 0.043 nan 8.290 nan 0.000 0.479 90 E N 1.619 121.825 120.200 0.009 0.000 3.120 90 E HA -0.005 4.345 4.350 0.000 0.000 0.292 90 E C -0.342 176.254 176.600 -0.007 0.000 0.914 90 E CA 0.449 56.850 56.400 0.001 0.000 0.988 90 E CB 0.285 29.978 29.700 -0.011 0.000 0.994 90 E HN 0.468 nan 8.360 nan 0.000 0.493 91 V N 1.948 121.862 119.914 -0.001 0.000 3.170 91 V HA 0.140 4.260 4.120 0.000 0.000 0.309 91 V C 0.475 176.552 176.094 -0.027 0.000 1.071 91 V CA -0.549 61.747 62.300 -0.007 0.000 1.063 91 V CB 1.743 33.569 31.823 0.005 0.000 1.123 91 V HN 0.654 nan 8.190 nan 0.000 0.464 92 S N 2.530 118.208 115.700 -0.036 0.000 2.475 92 S HA 0.319 4.789 4.470 0.000 0.000 0.281 92 S C -1.002 173.572 174.600 -0.044 0.000 1.198 92 S CA -1.429 56.744 58.200 -0.045 0.000 1.063 92 S CB 1.175 64.345 63.200 -0.050 0.000 0.972 92 S HN 0.660 nan 8.310 nan 0.000 0.486 93 P HA -0.257 nan 4.420 nan 0.000 0.219 93 P C 1.054 178.327 177.300 -0.046 0.000 1.158 93 P CA 1.514 64.591 63.100 -0.039 0.000 0.895 93 P CB 0.073 31.754 31.700 -0.033 0.000 0.792 94 R N -0.265 120.207 120.500 -0.046 0.000 2.103 94 R HA -0.136 4.204 4.340 0.000 0.000 0.234 94 R C 2.835 179.096 176.300 -0.066 0.000 1.132 94 R CA 1.823 57.893 56.100 -0.049 0.000 0.925 94 R CB -0.873 29.401 30.300 -0.044 0.000 0.842 94 R HN 0.131 nan 8.270 nan 0.000 0.430 95 R N 1.273 121.732 120.500 -0.068 0.000 2.103 95 R HA -0.222 4.118 4.340 0.000 0.000 0.242 95 R C 2.252 178.476 176.300 -0.127 0.000 1.142 95 R CA 1.962 58.008 56.100 -0.089 0.000 0.960 95 R CB -0.135 30.123 30.300 -0.069 0.000 0.858 95 R HN 0.393 nan 8.270 nan 0.000 0.439 96 Q N -0.176 119.563 119.800 -0.101 0.000 2.197 96 Q HA -0.286 4.054 4.340 0.000 0.000 0.207 96 Q C 2.117 178.024 176.000 -0.155 0.000 0.984 96 Q CA 1.991 57.726 55.803 -0.114 0.000 0.869 96 Q CB -0.131 28.568 28.738 -0.066 0.000 0.906 96 Q HN 0.557 nan 8.270 nan 0.000 0.426 97 Q N 0.266 119.989 119.800 -0.129 0.000 2.008 97 Q HA -0.129 4.211 4.340 0.000 0.000 0.196 97 Q C 2.172 178.070 176.000 -0.170 0.000 0.973 97 Q CA 1.457 57.182 55.803 -0.129 0.000 0.826 97 Q CB 0.117 28.804 28.738 -0.085 0.000 0.894 97 Q HN 0.278 nan 8.270 nan 0.000 0.439 98 S N 1.433 117.038 115.700 -0.158 0.000 2.393 98 S HA -0.263 4.207 4.470 0.000 0.000 0.234 98 S C 1.930 176.346 174.600 -0.306 0.000 1.064 98 S CA 1.774 59.867 58.200 -0.178 0.000 1.088 98 S CB -0.656 62.453 63.200 -0.153 0.000 0.939 98 S HN 0.346 nan 8.310 nan 0.000 0.448 99 L N 1.103 122.055 121.223 -0.452 0.000 1.988 99 L HA -0.137 4.203 4.340 0.000 0.000 0.207 99 L C 2.963 179.219 176.870 -1.024 0.000 1.071 99 L CA 1.300 55.574 54.840 -0.944 0.000 0.744 99 L CB -0.943 40.471 42.059 -1.076 0.000 0.893 99 L HN 0.387 nan 8.230 nan 0.000 0.433 100 A N 0.390 122.872 122.820 -0.562 0.000 1.873 100 A HA -0.224 4.096 4.320 0.000 0.000 0.218 100 A C 2.238 179.767 177.584 -0.091 0.000 1.193 100 A CA 1.860 53.771 52.037 -0.209 0.000 0.629 100 A CB -0.984 17.946 19.000 -0.117 0.000 0.826 100 A HN 0.377 nan 8.150 nan 0.000 0.447 101 L N -1.381 119.792 121.223 -0.082 0.000 1.989 101 L HA -0.244 4.096 4.340 0.000 0.000 0.211 101 L C 2.836 179.748 176.870 0.070 0.000 1.071 101 L CA 2.078 56.985 54.840 0.112 0.000 0.749 101 L CB -0.750 41.382 42.059 0.122 0.000 0.890 101 L HN 0.479 nan 8.230 nan 0.000 0.431 102 R N -0.219 120.214 120.500 -0.113 0.000 2.097 102 R HA -0.224 4.116 4.340 0.000 0.000 0.236 102 R C 2.319 178.656 176.300 0.062 0.000 1.135 102 R CA 2.270 58.306 56.100 -0.106 0.000 0.934 102 R CB -0.276 29.876 30.300 -0.247 0.000 0.846 102 R HN 0.354 nan 8.270 nan 0.000 0.431 103 W N 0.581 121.907 121.300 0.044 0.000 2.358 103 W HA -0.179 4.481 4.660 0.000 0.000 0.303 103 W C 2.063 178.626 176.519 0.072 0.000 1.208 103 W CA 0.190 57.561 57.345 0.043 0.000 1.274 103 W CB -1.081 28.397 29.460 0.031 0.000 1.138 103 W HN 0.197 nan 8.180 nan 0.000 0.515 104 L N 0.101 121.517 121.223 0.322 0.000 1.951 104 L HA -0.248 4.092 4.340 0.000 0.000 0.222 104 L C 2.379 179.417 176.870 0.279 0.000 1.078 104 L CA 1.802 56.827 54.840 0.308 0.000 0.778 104 L CB -1.732 40.574 42.059 0.412 0.000 0.893 104 L HN -0.142 nan 8.230 nan 0.000 0.436 105 V N -0.272 119.778 119.914 0.227 0.000 2.231 105 V HA -0.388 3.732 4.120 0.000 0.000 0.250 105 V C 2.618 178.767 176.094 0.091 0.000 1.058 105 V CA 2.078 64.425 62.300 0.078 0.000 1.022 105 V CB -0.720 31.055 31.823 -0.081 0.000 0.640 105 V HN 0.541 nan 8.190 nan 0.000 0.445 106 Q N -0.561 119.305 119.800 0.110 0.000 2.112 106 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 106 Q C 2.394 178.455 176.000 0.103 0.000 0.987 106 Q CA 1.940 57.808 55.803 0.108 0.000 0.858 106 Q CB -0.435 28.395 28.738 0.153 0.000 0.905 106 Q HN 0.717 nan 8.270 nan 0.000 0.420 107 A N 1.001 123.898 122.820 0.129 0.000 1.873 107 A HA -0.117 4.203 4.320 0.000 0.000 0.215 107 A C 2.324 179.962 177.584 0.091 0.000 1.186 107 A CA 1.513 53.608 52.037 0.096 0.000 0.616 107 A CB -0.927 18.136 19.000 0.106 0.000 0.823 107 A HN 0.412 nan 8.150 nan 0.000 0.442 108 A N 0.730 123.619 122.820 0.114 0.000 1.869 108 A HA -0.275 4.045 4.320 0.000 0.000 0.218 108 A C 1.828 179.455 177.584 0.072 0.000 1.203 108 A CA 1.952 54.053 52.037 0.107 0.000 0.638 108 A CB -0.854 18.228 19.000 0.137 0.000 0.831 108 A HN 0.582 nan 8.150 nan 0.000 0.450 109 N N -0.417 118.319 118.700 0.059 0.000 2.585 109 N HA -0.117 4.623 4.740 0.000 0.000 0.188 109 N C 1.632 177.163 175.510 0.036 0.000 1.102 109 N CA 0.980 54.053 53.050 0.038 0.000 0.920 109 N CB -0.204 38.299 38.487 0.026 0.000 0.963 109 N HN 0.690 nan 8.380 nan 0.000 0.447 110 Q N 0.057 119.883 119.800 0.043 0.000 2.354 110 Q HA 0.107 4.447 4.340 0.000 0.000 0.203 110 Q C 0.555 176.576 176.000 0.036 0.000 0.933 110 Q CA 0.049 55.873 55.803 0.035 0.000 0.901 110 Q CB 0.466 29.224 28.738 0.033 0.000 1.007 110 Q HN 0.275 nan 8.270 nan 0.000 0.495 111 R N 0.998 121.526 120.500 0.046 0.000 2.971 111 R HA -0.069 4.271 4.340 0.000 0.000 0.278 111 R C -1.525 174.801 176.300 0.043 0.000 1.022 111 R CA -0.264 55.867 56.100 0.051 0.000 1.187 111 R CB 0.003 30.345 30.300 0.070 0.000 1.126 111 R HN 0.096 nan 8.270 nan 0.000 0.510 112 P HA 0.038 nan 4.420 nan 0.000 0.259 112 P C -0.869 176.455 177.300 0.039 0.000 1.233 112 P CA 0.331 63.455 63.100 0.040 0.000 0.827 112 P CB 0.422 32.146 31.700 0.039 0.000 1.154 113 E N 1.445 121.673 120.200 0.047 0.000 2.465 113 E HA -0.018 4.332 4.350 0.000 0.000 0.260 113 E C 1.169 177.776 176.600 0.011 0.000 0.980 113 E CA 0.189 56.607 56.400 0.030 0.000 0.927 113 E CB 0.885 30.582 29.700 -0.003 0.000 0.934 113 E HN 0.193 nan 8.360 nan 0.000 0.459 114 R N 2.288 122.794 120.500 0.010 0.000 2.109 114 R HA -0.110 4.230 4.340 0.000 0.000 0.227 114 R C 0.796 177.094 176.300 -0.002 0.000 1.132 114 R CA 1.236 57.340 56.100 0.006 0.000 0.907 114 R CB -0.207 30.098 30.300 0.008 0.000 0.825 114 R HN 0.387 nan 8.270 nan 0.000 0.432 115 R N 0.067 120.562 120.500 -0.009 0.000 2.641 115 R HA 0.101 4.441 4.340 0.000 0.000 0.269 115 R C 1.156 177.443 176.300 -0.022 0.000 1.074 115 R CA 0.066 56.158 56.100 -0.013 0.000 1.133 115 R CB 0.717 31.009 30.300 -0.013 0.000 1.029 115 R HN 0.303 nan 8.270 nan 0.000 0.488 116 A N 2.516 125.328 122.820 -0.013 0.000 1.835 116 A HA -0.191 4.129 4.320 0.000 0.000 0.215 116 A C 2.121 179.698 177.584 -0.012 0.000 1.199 116 A CA 1.853 53.885 52.037 -0.008 0.000 0.615 116 A CB -1.109 17.890 19.000 -0.001 0.000 0.838 116 A HN 0.836 nan 8.150 nan 0.000 0.444 117 A N -0.706 122.110 122.820 -0.008 0.000 2.148 117 A HA -0.027 4.293 4.320 0.000 0.000 0.222 117 A C 2.099 179.650 177.584 -0.054 0.000 1.161 117 A CA 1.991 54.025 52.037 -0.005 0.000 0.662 117 A CB -0.881 18.119 19.000 -0.000 0.000 0.799 117 A HN 0.484 nan 8.150 nan 0.000 0.466 118 V N -0.411 119.439 119.914 -0.107 0.000 2.346 118 V HA -0.209 3.911 4.120 0.000 0.000 0.244 118 V C 2.511 178.384 176.094 -0.368 0.000 1.037 118 V CA 1.847 63.987 62.300 -0.267 0.000 1.029 118 V CB -0.839 30.839 31.823 -0.242 0.000 0.663 118 V HN 0.533 nan 8.190 nan 0.000 0.454 119 R N 0.201 120.602 120.500 -0.165 0.000 2.083 119 R HA -0.136 4.204 4.340 0.000 0.000 0.237 119 R C 2.308 178.624 176.300 0.025 0.000 1.137 119 R CA 1.722 57.789 56.100 -0.055 0.000 0.951 119 R CB -0.573 29.731 30.300 0.007 0.000 0.851 119 R HN 0.379 nan 8.270 nan 0.000 0.434 120 I N 1.159 121.763 120.570 0.057 0.000 2.118 120 I HA -0.264 3.906 4.170 0.000 0.000 0.241 120 I C 2.661 178.866 176.117 0.148 0.000 1.070 120 I CA 1.552 62.950 61.300 0.163 0.000 1.327 120 I CB -1.749 36.378 38.000 0.212 0.000 1.034 120 I HN 0.143 nan 8.210 nan 0.000 0.405 121 A N 0.928 123.783 122.820 0.059 0.000 1.859 121 A HA -0.272 4.048 4.320 0.000 0.000 0.218 121 A C 2.267 179.967 177.584 0.194 0.000 1.209 121 A CA 2.231 54.316 52.037 0.080 0.000 0.639 121 A CB -1.512 17.490 19.000 0.003 0.000 0.835 121 A HN 0.578 nan 8.150 nan 0.000 0.450 122 H N -1.720 117.388 119.070 0.063 0.000 2.293 122 H HA -0.139 4.417 4.556 0.000 0.000 0.300 122 H C 2.259 177.625 175.328 0.063 0.000 1.082 122 H CA 1.254 57.335 56.048 0.054 0.000 1.308 122 H CB -0.021 29.769 29.762 0.046 0.000 1.375 122 H HN 0.594 nan 8.280 nan 0.000 0.495 123 E N 1.380 121.707 120.200 0.211 0.000 2.219 123 E HA -0.157 4.193 4.350 0.000 0.000 0.198 123 E C 2.022 178.705 176.600 0.138 0.000 0.998 123 E CA 0.750 57.243 56.400 0.156 0.000 0.818 123 E CB -0.272 29.523 29.700 0.158 0.000 0.741 123 E HN 0.415 nan 8.360 nan 0.000 0.477 124 L N -0.691 120.623 121.223 0.152 0.000 2.179 124 L HA -0.043 4.297 4.340 0.000 0.000 0.208 124 L C 2.380 179.302 176.870 0.086 0.000 1.096 124 L CA 0.952 55.863 54.840 0.118 0.000 0.779 124 L CB -0.163 41.986 42.059 0.149 0.000 0.922 124 L HN 0.262 nan 8.230 nan 0.000 0.443 125 M N -1.009 118.650 119.600 0.099 0.000 2.156 125 M HA -0.145 4.335 4.480 0.000 0.000 0.264 125 M C 1.615 177.940 176.300 0.042 0.000 1.067 125 M CA 1.330 56.670 55.300 0.066 0.000 1.131 125 M CB -0.462 32.178 32.600 0.066 0.000 1.368 125 M HN 0.114 nan 8.290 nan 0.000 0.416 126 D N 1.141 121.569 120.400 0.047 0.000 2.117 126 D HA -0.071 4.569 4.640 0.000 0.000 0.198 126 D C 2.070 178.387 176.300 0.027 0.000 0.982 126 D CA 1.603 55.620 54.000 0.030 0.000 0.828 126 D CB -0.391 40.431 40.800 0.036 0.000 0.967 126 D HN 0.305 nan 8.370 nan 0.000 0.464 127 A N 1.363 124.204 122.820 0.036 0.000 1.849 127 A HA -0.146 4.174 4.320 0.000 0.000 0.217 127 A C 2.362 179.950 177.584 0.008 0.000 1.202 127 A CA 2.876 54.928 52.037 0.026 0.000 0.629 127 A CB -1.196 17.821 19.000 0.027 0.000 0.834 127 A HN 0.242 nan 8.150 nan 0.000 0.447 128 A N -0.711 122.110 122.820 0.001 0.000 1.917 128 A HA -0.261 4.059 4.320 0.000 0.000 0.219 128 A C 2.052 179.637 177.584 0.001 0.000 1.182 128 A CA 2.181 54.214 52.037 -0.006 0.000 0.633 128 A CB -0.681 18.319 19.000 -0.001 0.000 0.819 128 A HN 0.715 nan 8.150 nan 0.000 0.448 129 E N -1.447 118.757 120.200 0.007 0.000 2.077 129 E HA 0.074 4.424 4.350 0.000 0.000 0.193 129 E C 0.937 177.539 176.600 0.003 0.000 0.989 129 E CA 0.904 57.307 56.400 0.005 0.000 0.800 129 E CB -0.166 29.537 29.700 0.005 0.000 0.746 129 E HN 0.870 nan 8.360 nan 0.000 0.452 130 G N 0.701 109.504 108.800 0.005 0.000 2.629 130 G HA2 -0.169 3.791 3.960 0.000 0.000 0.154 130 G HA3 -0.169 3.791 3.960 0.000 0.000 0.154 130 G C 0.072 174.975 174.900 0.004 0.000 1.077 130 G CA 0.095 45.198 45.100 0.004 0.000 0.831 130 G HN 0.331 nan 8.290 nan 0.000 0.495 131 K N -1.105 119.299 120.400 0.008 0.000 2.769 131 K HA 0.383 4.703 4.320 0.000 0.000 0.155 131 K C 0.751 177.358 176.600 0.011 0.000 1.162 131 K CA -0.133 56.157 56.287 0.005 0.000 1.149 131 K CB 0.098 32.599 32.500 0.001 0.000 0.871 131 K HN 0.991 nan 8.250 nan 0.000 0.440 132 G N 0.166 108.978 108.800 0.021 0.000 2.572 132 G HA2 0.375 4.335 3.960 0.000 0.000 0.261 132 G HA3 0.375 4.335 3.960 0.000 0.000 0.261 132 G C 0.993 175.907 174.900 0.023 0.000 1.197 132 G CA -0.233 44.887 45.100 0.034 0.000 0.870 132 G HN 0.196 nan 8.290 nan 0.000 0.548 133 G N 0.140 108.957 108.800 0.028 0.000 2.485 133 G HA2 -0.006 3.954 3.960 0.000 0.000 0.221 133 G HA3 -0.006 3.954 3.960 0.000 0.000 0.221 133 G C 1.789 176.684 174.900 -0.008 0.000 1.115 133 G CA 1.774 46.878 45.100 0.008 0.000 0.751 133 G HN 0.909 nan 8.290 nan 0.000 0.567 134 A N 0.510 123.349 122.820 0.032 0.000 1.825 134 A HA 0.047 4.367 4.320 0.000 0.000 0.214 134 A C 2.573 180.156 177.584 -0.002 0.000 1.206 134 A CA 1.961 54.030 52.037 0.053 0.000 0.609 134 A CB -0.938 18.147 19.000 0.142 0.000 0.851 134 A HN 0.386 nan 8.150 nan 0.000 0.445 135 V N 0.831 120.758 119.914 0.022 0.000 2.428 135 V HA -0.344 3.776 4.120 0.000 0.000 0.255 135 V C 2.472 178.537 176.094 -0.050 0.000 1.080 135 V CA 2.367 64.669 62.300 0.004 0.000 1.083 135 V CB -0.870 30.958 31.823 0.008 0.000 0.665 135 V HN 0.421 nan 8.190 nan 0.000 0.461 136 K N -0.154 120.206 120.400 -0.066 0.000 2.147 136 K HA -0.138 4.182 4.320 0.000 0.000 0.205 136 K C 2.187 178.686 176.600 -0.167 0.000 1.049 136 K CA 1.086 57.318 56.287 -0.092 0.000 0.936 136 K CB -0.279 32.177 32.500 -0.073 0.000 0.722 136 K HN 0.401 nan 8.250 nan 0.000 0.446 137 K N 1.250 121.488 120.400 -0.270 0.000 1.973 137 K HA -0.142 4.178 4.320 0.000 0.000 0.210 137 K C 2.079 178.377 176.600 -0.503 0.000 1.045 137 K CA 1.157 57.131 56.287 -0.521 0.000 0.937 137 K CB -0.264 31.669 32.500 -0.944 0.000 0.721 137 K HN 0.098 nan 8.250 nan 0.000 0.438 138 K N 1.431 121.597 120.400 -0.391 0.000 2.034 138 K HA -0.235 4.085 4.320 0.000 0.000 0.214 138 K C 1.789 178.335 176.600 -0.090 0.000 1.051 138 K CA 2.119 58.324 56.287 -0.136 0.000 0.931 138 K CB -0.130 32.404 32.500 0.056 0.000 0.715 138 K HN 0.182 nan 8.250 nan 0.000 0.446 139 E N 0.366 120.517 120.200 -0.081 0.000 2.086 139 E HA -0.258 4.092 4.350 0.000 0.000 0.200 139 E C 1.920 178.481 176.600 -0.064 0.000 1.012 139 E CA 1.857 58.224 56.400 -0.054 0.000 0.812 139 E CB -0.216 29.454 29.700 -0.050 0.000 0.743 139 E HN 0.490 nan 8.360 nan 0.000 0.453 140 D N 0.118 120.456 120.400 -0.105 0.000 2.078 140 D HA -0.145 4.495 4.640 0.000 0.000 0.193 140 D C 1.928 178.186 176.300 -0.070 0.000 0.990 140 D CA 1.212 55.157 54.000 -0.092 0.000 0.827 140 D CB 0.008 40.732 40.800 -0.127 0.000 0.975 140 D HN -0.053 nan 8.370 nan 0.000 0.451 141 V N 0.580 120.434 119.914 -0.101 0.000 2.527 141 V HA -0.227 3.893 4.120 0.000 0.000 0.255 141 V C 2.134 178.237 176.094 0.015 0.000 1.081 141 V CA 1.986 64.269 62.300 -0.028 0.000 1.092 141 V CB -0.543 31.287 31.823 0.011 0.000 0.673 141 V HN 0.321 nan 8.190 nan 0.000 0.470 142 E N -0.555 119.647 120.200 0.003 0.000 2.166 142 E HA -0.024 4.326 4.350 0.000 0.000 0.192 142 E C 2.438 179.043 176.600 0.009 0.000 0.967 142 E CA 0.130 56.540 56.400 0.017 0.000 0.840 142 E CB -0.071 29.640 29.700 0.018 0.000 0.795 142 E HN 0.544 nan 8.360 nan 0.000 0.470 143 R N 0.597 121.095 120.500 -0.004 0.000 2.103 143 R HA -0.136 4.204 4.340 0.000 0.000 0.242 143 R C 2.399 178.703 176.300 0.007 0.000 1.142 143 R CA 1.376 57.474 56.100 -0.003 0.000 0.960 143 R CB -0.236 30.058 30.300 -0.011 0.000 0.858 143 R HN 0.176 nan 8.270 nan 0.000 0.439 144 M N 0.858 120.465 119.600 0.011 0.000 2.082 144 M HA -0.112 4.368 4.480 0.000 0.000 0.258 144 M C 1.487 177.810 176.300 0.038 0.000 1.071 144 M CA 1.315 56.630 55.300 0.026 0.000 1.103 144 M CB -1.143 31.474 32.600 0.029 0.000 1.307 144 M HN 0.103 nan 8.290 nan 0.000 0.409 145 A N 0.112 122.955 122.820 0.039 0.000 2.386 145 A HA 0.209 4.529 4.320 0.000 0.000 0.246 145 A C 1.164 178.764 177.584 0.028 0.000 1.089 145 A CA 0.094 52.156 52.037 0.043 0.000 0.790 145 A CB 0.397 19.422 19.000 0.042 0.000 1.042 145 A HN 0.603 nan 8.150 nan 0.000 0.497 146 E N -1.687 118.526 120.200 0.021 0.000 4.308 146 E HA -0.353 3.997 4.350 0.000 0.000 0.178 146 E C 1.684 178.284 176.600 -0.001 0.000 1.202 146 E CA 2.464 58.867 56.400 0.005 0.000 2.440 146 E CB -2.025 27.677 29.700 0.003 0.000 1.767 146 E HN 1.294 nan 8.360 nan 0.000 0.455 147 A N 1.150 123.976 122.820 0.009 0.000 1.927 147 A HA -0.195 4.125 4.320 0.000 0.000 0.220 147 A C 1.410 179.002 177.584 0.012 0.000 1.185 147 A CA 2.078 54.120 52.037 0.010 0.000 0.639 147 A CB -0.407 18.606 19.000 0.023 0.000 0.820 147 A HN 0.359 nan 8.150 nan 0.000 0.451 148 N N -1.115 117.610 118.700 0.041 0.000 2.453 148 N HA 0.098 4.838 4.740 0.000 0.000 0.270 148 N C 0.904 176.428 175.510 0.024 0.000 1.195 148 N CA -0.060 53.035 53.050 0.075 0.000 0.902 148 N CB 0.361 38.957 38.487 0.182 0.000 1.186 148 N HN 0.547 nan 8.380 nan 0.000 0.510 149 R N 0.714 121.197 120.500 -0.029 0.000 2.316 149 R HA 0.045 4.385 4.340 0.000 0.000 0.202 149 R C 1.732 177.970 176.300 -0.104 0.000 1.029 149 R CA 0.556 56.634 56.100 -0.037 0.000 1.018 149 R CB 0.167 30.447 30.300 -0.034 0.000 0.888 149 R HN 0.178 nan 8.270 nan 0.000 0.471 150 A N 0.786 123.464 122.820 -0.236 0.000 1.837 150 A HA -0.199 4.121 4.320 0.000 0.000 0.216 150 A C 0.736 178.094 177.584 -0.377 0.000 1.210 150 A CA 1.174 52.954 52.037 -0.427 0.000 0.632 150 A CB -0.899 17.606 19.000 -0.824 0.000 0.843 150 A HN 0.479 nan 8.150 nan 0.000 0.448 151 Y N 0.211 120.404 120.300 -0.177 0.000 3.103 151 Y HA 0.445 4.995 4.550 -0.000 0.000 0.389 151 Y C 1.643 177.311 175.900 -0.386 0.000 1.082 151 Y CA -0.177 57.654 58.100 -0.448 0.000 1.987 151 Y CB -1.152 36.996 38.460 -0.521 0.000 2.096 151 Y HN 0.313 nan 8.280 nan 0.000 0.423 152 A N 0.525 123.293 122.820 -0.087 0.000 1.935 152 A HA -0.131 4.189 4.320 0.000 0.000 0.214 152 A C 1.978 179.561 177.584 -0.001 0.000 1.178 152 A CA 0.807 52.844 52.037 0.001 0.000 0.640 152 A CB -0.702 18.325 19.000 0.045 0.000 0.825 152 A HN 0.761 nan 8.150 nan 0.000 0.447 153 H N -1.858 117.177 119.070 -0.058 0.000 2.566 153 H HA -0.097 4.459 4.556 0.000 0.000 0.285 153 H C 0.992 176.449 175.328 0.214 0.000 1.041 153 H CA 1.044 57.109 56.048 0.028 0.000 1.207 153 H CB -0.870 28.877 29.762 -0.025 0.000 1.353 153 H HN 0.752 nan 8.280 nan 0.000 0.604 154 Y N 1.301 121.459 120.300 -0.236 0.000 2.466 154 Y HA 0.129 4.679 4.550 0.000 0.000 0.272 154 Y C 1.063 177.006 175.900 0.072 0.000 1.169 154 Y CA -0.706 57.343 58.100 -0.085 0.000 1.285 154 Y CB 0.404 38.799 38.460 -0.108 0.000 1.078 154 Y HN 0.016 nan 8.280 nan 0.000 0.523 155 R N 1.623 122.261 120.500 0.231 0.000 2.644 155 R HA -0.152 4.188 4.340 0.000 0.000 0.265 155 R C -0.305 176.170 176.300 0.292 0.000 0.985 155 R CA 0.850 57.080 56.100 0.218 0.000 1.097 155 R CB 0.174 30.552 30.300 0.130 0.000 0.931 155 R HN 0.405 nan 8.270 nan 0.000 0.419 156 W N 0.000 121.332 121.300 0.054 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.367 57.345 0.037 0.000 1.226 156 W CB 0.000 29.475 29.460 0.025 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535