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 2xe0_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQINPNA SSKFKHRLRL TFYVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDSG SVSQYVLSEI APLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKASPAA FLEVCTWVDQ IAALNDSATR KTTSETVAAV DATA SEQUENCE LD 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.463 175.510 -0.079 0.000 1.280 2 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 2 N CB 0.000 38.490 38.487 0.006 0.000 1.341 3 T N 1.306 115.772 114.554 -0.146 0.000 2.901 3 T HA 0.181 4.532 4.350 0.002 0.000 0.301 3 T C 0.700 175.130 174.700 -0.450 0.000 1.012 3 T CA -0.012 61.898 62.100 -0.318 0.000 1.135 3 T CB 0.763 69.352 68.868 -0.465 0.000 0.936 3 T HN 0.348 nan 8.240 nan 0.000 0.539 4 K N 3.210 123.403 120.400 -0.344 0.000 2.234 4 K HA 0.292 4.613 4.320 0.002 0.000 0.277 4 K C -1.261 175.169 176.600 -0.283 0.000 1.038 4 K CA -0.630 55.511 56.287 -0.244 0.000 0.888 4 K CB 0.421 32.866 32.500 -0.092 0.000 1.091 4 K HN 0.445 nan 8.250 nan 0.000 0.467 5 Y N 2.166 122.516 120.300 0.082 0.000 2.301 5 Y HA 0.175 4.726 4.550 0.002 0.000 0.325 5 Y C 0.535 176.505 175.900 0.117 0.000 1.203 5 Y CA -0.664 57.496 58.100 0.100 0.000 1.255 5 Y CB 0.649 39.269 38.460 0.268 0.000 1.232 5 Y HN 0.621 nan 8.280 nan 0.000 0.501 6 N N 2.015 120.855 118.700 0.233 0.000 2.492 6 N HA -0.022 4.719 4.740 0.002 0.000 0.260 6 N C 1.108 176.759 175.510 0.236 0.000 1.215 6 N CA -0.047 53.109 53.050 0.176 0.000 0.923 6 N CB 0.757 39.311 38.487 0.111 0.000 1.092 6 N HN 0.670 nan 8.380 nan 0.000 0.448 7 K N 2.042 122.526 120.400 0.138 0.000 2.057 7 K HA -0.127 4.194 4.320 0.002 0.000 0.207 7 K C 0.932 177.498 176.600 -0.056 0.000 1.049 7 K CA 1.319 57.640 56.287 0.056 0.000 0.931 7 K CB 0.155 32.676 32.500 0.034 0.000 0.714 7 K HN 0.531 nan 8.250 nan 0.000 0.440 8 E N -0.298 119.907 120.200 0.009 0.000 2.110 8 E HA -0.203 4.149 4.350 0.002 0.000 0.193 8 E C 1.843 178.480 176.600 0.063 0.000 0.988 8 E CA 1.103 57.503 56.400 -0.000 0.000 0.804 8 E CB -0.213 29.501 29.700 0.023 0.000 0.745 8 E HN 0.350 nan 8.360 nan 0.000 0.458 9 F N 1.652 121.598 119.950 -0.007 0.000 2.102 9 F HA -0.159 4.369 4.527 0.002 0.000 0.298 9 F C 1.916 177.747 175.800 0.052 0.000 1.105 9 F CA 1.240 59.257 58.000 0.029 0.000 1.239 9 F CB -0.140 38.884 39.000 0.040 0.000 0.991 9 F HN -0.112 nan 8.300 nan 0.000 0.474 10 L N -0.492 120.701 121.223 -0.050 0.000 2.083 10 L HA -0.217 4.124 4.340 0.002 0.000 0.209 10 L C 2.408 179.141 176.870 -0.229 0.000 1.083 10 L CA 0.419 55.173 54.840 -0.143 0.000 0.752 10 L CB -0.732 41.401 42.059 0.124 0.000 0.899 10 L HN 0.226 nan 8.230 nan 0.000 0.433 11 L N -0.906 120.097 121.223 -0.367 0.000 2.017 11 L HA -0.260 4.081 4.340 0.002 0.000 0.208 11 L C 2.426 179.227 176.870 -0.114 0.000 1.073 11 L CA 1.882 56.513 54.840 -0.348 0.000 0.745 11 L CB -1.195 40.648 42.059 -0.360 0.000 0.894 11 L HN 0.236 nan 8.230 nan 0.000 0.432 12 Y N -0.677 119.527 120.300 -0.160 0.000 2.145 12 Y HA -0.269 4.281 4.550 0.001 0.000 0.286 12 Y C 2.482 178.345 175.900 -0.062 0.000 1.145 12 Y CA 1.574 59.625 58.100 -0.083 0.000 1.148 12 Y CB -0.172 38.251 38.460 -0.063 0.000 0.981 12 Y HN 0.141 nan 8.280 nan 0.000 0.507 13 L N 0.687 121.851 121.223 -0.098 0.000 2.083 13 L HA -0.081 4.260 4.340 0.002 0.000 0.209 13 L C 2.460 179.310 176.870 -0.034 0.000 1.083 13 L CA 2.016 56.784 54.840 -0.121 0.000 0.752 13 L CB -1.309 40.542 42.059 -0.348 0.000 0.899 13 L HN 0.316 nan 8.230 nan 0.000 0.433 14 A N -0.760 122.027 122.820 -0.056 0.000 1.933 14 A HA -0.066 4.255 4.320 0.002 0.000 0.218 14 A C 2.337 179.913 177.584 -0.014 0.000 1.175 14 A CA 1.513 53.551 52.037 0.002 0.000 0.628 14 A CB -1.464 17.568 19.000 0.052 0.000 0.814 14 A HN 0.504 nan 8.150 nan 0.000 0.444 15 G N -1.452 107.303 108.800 -0.074 0.000 2.404 15 G HA2 -0.208 3.754 3.960 0.002 0.000 0.215 15 G HA3 -0.208 3.754 3.960 0.002 0.000 0.215 15 G C 1.480 176.315 174.900 -0.108 0.000 1.174 15 G CA 1.075 46.115 45.100 -0.100 0.000 0.780 15 G HN 0.474 nan 8.290 nan 0.000 0.537 16 F N 1.010 120.784 119.950 -0.292 0.000 2.171 16 F HA -0.053 4.475 4.527 0.001 0.000 0.300 16 F C 2.686 178.446 175.800 -0.067 0.000 1.090 16 F CA 1.113 58.985 58.000 -0.213 0.000 1.293 16 F CB 0.003 38.853 39.000 -0.250 0.000 1.013 16 F HN 0.001 nan 8.300 nan 0.000 0.486 17 V N 0.096 120.085 119.914 0.124 0.000 2.343 17 V HA -0.294 3.828 4.120 0.002 0.000 0.247 17 V C 2.000 178.097 176.094 0.006 0.000 1.051 17 V CA 2.172 64.547 62.300 0.125 0.000 1.036 17 V CB -0.639 31.352 31.823 0.280 0.000 0.654 17 V HN 0.257 nan 8.190 nan 0.000 0.451 18 D N 0.281 120.668 120.400 -0.021 0.000 2.178 18 D HA -0.100 4.542 4.640 0.002 0.000 0.201 18 D C 2.046 178.286 176.300 -0.101 0.000 0.980 18 D CA 1.558 55.532 54.000 -0.042 0.000 0.842 18 D CB -0.248 40.530 40.800 -0.037 0.000 0.948 18 D HN 0.492 nan 8.370 nan 0.000 0.472 19 G N -0.046 108.642 108.800 -0.187 0.000 2.508 19 G HA2 -0.127 3.835 3.960 0.002 0.000 0.212 19 G HA3 -0.127 3.835 3.960 0.002 0.000 0.212 19 G C 1.053 175.777 174.900 -0.293 0.000 1.206 19 G CA 0.232 45.180 45.100 -0.252 0.000 0.822 19 G HN 0.066 nan 8.290 nan 0.000 0.550 20 D N 0.381 120.504 120.400 -0.461 0.000 2.363 20 D HA 0.247 4.888 4.640 0.002 0.000 0.214 20 D C 1.141 177.332 176.300 -0.182 0.000 1.093 20 D CA -0.001 53.780 54.000 -0.364 0.000 0.837 20 D CB 0.679 41.154 40.800 -0.541 0.000 0.948 20 D HN 0.262 nan 8.370 nan 0.000 0.507 21 G N -0.573 108.154 108.800 -0.121 0.000 2.488 21 G HA2 0.480 4.441 3.960 0.002 0.000 0.318 21 G HA3 0.480 4.441 3.960 0.002 0.000 0.318 21 G C -0.659 174.230 174.900 -0.019 0.000 1.188 21 G CA -0.326 44.751 45.100 -0.039 0.000 0.944 21 G HN 0.010 nan 8.290 nan 0.000 0.495 22 S N -0.749 114.948 115.700 -0.005 0.000 2.619 22 S HA 0.536 5.007 4.470 0.002 0.000 0.280 22 S C -0.823 173.869 174.600 0.154 0.000 1.150 22 S CA -0.606 57.635 58.200 0.068 0.000 0.978 22 S CB 0.748 63.986 63.200 0.064 0.000 1.041 22 S HN 0.424 nan 8.310 nan 0.000 0.485 23 I N 5.635 126.309 120.570 0.175 0.000 2.354 23 I HA 0.482 4.653 4.170 0.002 0.000 0.286 23 I C -0.794 175.422 176.117 0.165 0.000 1.007 23 I CA -0.467 60.964 61.300 0.218 0.000 1.167 23 I CB 1.231 39.353 38.000 0.203 0.000 1.320 23 I HN 0.492 nan 8.210 nan 0.000 0.458 24 I N 5.596 126.274 120.570 0.181 0.000 2.465 24 I HA 0.639 4.810 4.170 0.002 0.000 0.291 24 I C -0.076 176.119 176.117 0.130 0.000 1.014 24 I CA -0.576 60.818 61.300 0.157 0.000 1.093 24 I CB 2.111 40.243 38.000 0.220 0.000 1.267 24 I HN 0.560 nan 8.210 nan 0.000 0.431 25 A N 6.046 128.930 122.820 0.106 0.000 2.330 25 A HA 0.773 5.094 4.320 0.002 0.000 0.313 25 A C -0.855 176.776 177.584 0.078 0.000 1.124 25 A CA -0.480 51.613 52.037 0.093 0.000 0.774 25 A CB 1.263 20.317 19.000 0.090 0.000 1.198 25 A HN 0.742 nan 8.150 nan 0.000 0.465 26 Q N 0.941 120.788 119.800 0.079 0.000 2.394 26 Q HA 0.624 4.965 4.340 0.002 0.000 0.273 26 Q C -1.429 174.613 176.000 0.069 0.000 1.089 26 Q CA -0.533 55.313 55.803 0.071 0.000 0.812 26 Q CB 2.837 31.626 28.738 0.085 0.000 1.353 26 Q HN 0.722 nan 8.270 nan 0.000 0.438 27 I N 2.398 123.003 120.570 0.060 0.000 2.354 27 I HA 0.310 4.482 4.170 0.002 0.000 0.286 27 I C -0.833 175.368 176.117 0.139 0.000 1.007 27 I CA -0.746 60.603 61.300 0.082 0.000 1.167 27 I CB 1.055 39.051 38.000 -0.006 0.000 1.320 27 I HN 0.389 nan 8.210 nan 0.000 0.458 28 N N 7.762 126.573 118.700 0.183 0.000 2.430 28 N HA 0.416 5.157 4.740 0.002 0.000 0.292 28 N C -2.655 172.992 175.510 0.228 0.000 1.051 28 N CA -2.108 51.044 53.050 0.169 0.000 0.917 28 N CB 1.189 39.747 38.487 0.118 0.000 1.164 28 N HN 0.168 nan 8.380 nan 0.000 0.484 29 P HA 0.189 nan 4.420 nan 0.000 0.280 29 P C -0.817 176.470 177.300 -0.021 0.000 1.300 29 P CA 0.025 63.163 63.100 0.063 0.000 0.785 29 P CB 0.235 31.970 31.700 0.058 0.000 0.874 30 N N 2.007 120.659 118.700 -0.080 0.000 2.483 30 N HA 0.339 5.081 4.740 0.002 0.000 0.267 30 N C 0.947 176.396 175.510 -0.101 0.000 0.998 30 N CA -0.357 52.659 53.050 -0.057 0.000 0.918 30 N CB 1.100 39.577 38.487 -0.016 0.000 1.215 30 N HN 0.161 nan 8.380 nan 0.000 0.500 31 A N 1.961 124.732 122.820 -0.081 0.000 1.933 31 A HA -0.164 4.158 4.320 0.002 0.000 0.218 31 A C 2.188 179.731 177.584 -0.070 0.000 1.175 31 A CA 1.960 53.950 52.037 -0.077 0.000 0.628 31 A CB -0.576 18.392 19.000 -0.053 0.000 0.814 31 A HN 0.703 nan 8.150 nan 0.000 0.444 32 S N -0.241 115.424 115.700 -0.059 0.000 2.399 32 S HA -0.026 4.446 4.470 0.002 0.000 0.231 32 S C 1.138 175.690 174.600 -0.079 0.000 1.022 32 S CA 1.024 59.188 58.200 -0.059 0.000 0.983 32 S CB -0.563 62.610 63.200 -0.044 0.000 0.803 32 S HN 0.362 nan 8.310 nan 0.000 0.480 33 S N 2.176 117.825 115.700 -0.086 0.000 2.585 33 S HA 0.203 4.674 4.470 0.002 0.000 0.273 33 S C 1.347 175.849 174.600 -0.164 0.000 1.339 33 S CA -0.311 57.818 58.200 -0.119 0.000 1.028 33 S CB 1.248 64.395 63.200 -0.088 0.000 0.906 33 S HN 0.702 nan 8.310 nan 0.000 0.528 34 K N 1.106 121.344 120.400 -0.269 0.000 2.057 34 K HA -0.090 4.231 4.320 0.002 0.000 0.207 34 K C 0.573 177.006 176.600 -0.278 0.000 1.049 34 K CA 1.734 57.813 56.287 -0.346 0.000 0.931 34 K CB -0.312 31.854 32.500 -0.558 0.000 0.714 34 K HN 0.502 nan 8.250 nan 0.000 0.440 35 F N 0.823 120.628 119.950 -0.240 0.000 2.765 35 F HA 0.268 4.796 4.527 0.002 0.000 0.302 35 F C 0.308 176.033 175.800 -0.126 0.000 1.111 35 F CA -0.167 57.671 58.000 -0.270 0.000 1.359 35 F CB 0.270 38.849 39.000 -0.702 0.000 1.097 35 F HN 0.028 nan 8.300 nan 0.000 0.577 36 K N -0.707 119.669 120.400 -0.039 0.000 3.548 36 K HA -0.234 4.088 4.320 0.002 0.000 0.296 36 K C -0.977 175.321 176.600 -0.503 0.000 1.324 36 K CA 0.745 56.893 56.287 -0.232 0.000 0.976 36 K CB -2.079 30.271 32.500 -0.250 0.000 1.294 36 K HN 0.489 nan 8.250 nan 0.000 0.464 37 H N -1.084 118.037 119.070 0.085 0.000 2.930 37 H HA 0.530 5.088 4.556 0.002 0.000 0.371 37 H C -0.355 175.072 175.328 0.164 0.000 1.169 37 H CA -0.887 55.254 56.048 0.154 0.000 1.157 37 H CB 1.819 31.749 29.762 0.281 0.000 1.789 37 H HN 0.083 nan 8.280 nan 0.000 0.547 38 R N 2.557 123.211 120.500 0.256 0.000 2.393 38 R HA 0.334 4.676 4.340 0.002 0.000 0.310 38 R C -1.234 175.201 176.300 0.227 0.000 0.968 38 R CA -0.895 55.327 56.100 0.202 0.000 0.867 38 R CB 0.737 31.105 30.300 0.113 0.000 1.124 38 R HN 0.356 nan 8.270 nan 0.000 0.450 39 L N 4.100 125.461 121.223 0.231 0.000 2.380 39 L HA 0.380 4.722 4.340 0.002 0.000 0.273 39 L C 0.517 177.462 176.870 0.124 0.000 1.138 39 L CA 0.394 55.333 54.840 0.166 0.000 0.832 39 L CB 0.715 42.870 42.059 0.160 0.000 1.124 39 L HN 0.547 nan 8.230 nan 0.000 0.454 40 R N 3.947 124.509 120.500 0.104 0.000 2.561 40 R HA 0.640 4.981 4.340 0.002 0.000 0.297 40 R C -1.407 174.947 176.300 0.090 0.000 0.969 40 R CA -0.820 55.334 56.100 0.090 0.000 0.879 40 R CB 1.866 32.214 30.300 0.080 0.000 1.178 40 R HN 0.477 nan 8.270 nan 0.000 0.445 41 L N 2.242 123.517 121.223 0.086 0.000 2.333 41 L HA 0.550 4.891 4.340 0.002 0.000 0.280 41 L C -0.281 176.632 176.870 0.072 0.000 1.004 41 L CA -0.564 54.333 54.840 0.094 0.000 0.820 41 L CB 2.237 44.362 42.059 0.110 0.000 1.247 41 L HN 0.503 nan 8.230 nan 0.000 0.416 42 T N 1.852 116.446 114.554 0.066 0.000 2.893 42 T HA 0.474 4.825 4.350 0.002 0.000 0.293 42 T C -1.107 173.630 174.700 0.062 0.000 1.027 42 T CA -0.455 61.623 62.100 -0.036 0.000 0.988 42 T CB 1.931 70.652 68.868 -0.245 0.000 1.043 42 T HN 0.263 nan 8.240 nan 0.000 0.461 43 F N 3.163 123.054 119.950 -0.098 0.000 2.427 43 F HA 0.702 5.230 4.527 0.002 0.000 0.346 43 F C -1.582 174.191 175.800 -0.045 0.000 1.120 43 F CA -1.108 56.917 58.000 0.041 0.000 1.033 43 F CB 0.718 39.822 39.000 0.173 0.000 1.126 43 F HN 0.563 nan 8.300 nan 0.000 0.462 44 Y N 4.402 124.380 120.300 -0.536 0.000 2.462 44 Y HA 0.681 5.232 4.550 0.002 0.000 0.346 44 Y C -1.044 174.577 175.900 -0.464 0.000 0.976 44 Y CA -1.136 56.741 58.100 -0.371 0.000 1.044 44 Y CB 2.369 40.730 38.460 -0.165 0.000 1.230 44 Y HN 0.343 nan 8.280 nan 0.000 0.455 45 V N 2.781 122.705 119.914 0.017 0.000 2.483 45 V HA 0.423 4.544 4.120 0.002 0.000 0.297 45 V C -0.611 175.579 176.094 0.160 0.000 1.027 45 V CA -0.738 61.617 62.300 0.091 0.000 0.855 45 V CB 1.934 33.867 31.823 0.183 0.000 0.995 45 V HN 0.809 nan 8.190 nan 0.000 0.424 46 T N 4.659 119.269 114.554 0.095 0.000 2.824 46 T HA 0.740 5.091 4.350 0.002 0.000 0.280 46 T C -0.608 174.136 174.700 0.074 0.000 0.995 46 T CA -0.504 61.629 62.100 0.054 0.000 1.009 46 T CB 1.740 70.588 68.868 -0.033 0.000 0.955 46 T HN 0.669 nan 8.240 nan 0.000 0.452 47 Q N 1.261 121.102 119.800 0.067 0.000 2.482 47 Q HA 0.401 4.742 4.340 0.002 0.000 0.286 47 Q C -1.130 174.879 176.000 0.016 0.000 1.007 47 Q CA -0.847 54.982 55.803 0.044 0.000 0.801 47 Q CB 1.783 30.561 28.738 0.067 0.000 1.455 47 Q HN 0.576 nan 8.270 nan 0.000 0.398 48 K N 0.325 120.724 120.400 -0.002 0.000 2.436 48 K HA 0.083 4.404 4.320 0.002 0.000 0.275 48 K C 0.090 176.697 176.600 0.013 0.000 0.999 48 K CA 0.727 57.016 56.287 0.003 0.000 0.980 48 K CB 0.519 33.018 32.500 -0.002 0.000 0.919 48 K HN 0.744 nan 8.250 nan 0.000 0.484 49 T N 2.710 117.281 114.554 0.027 0.000 2.929 49 T HA -0.176 4.175 4.350 0.002 0.000 0.271 49 T C 1.527 176.266 174.700 0.065 0.000 1.085 49 T CA 1.231 63.357 62.100 0.044 0.000 1.125 49 T CB -0.085 68.810 68.868 0.045 0.000 0.874 49 T HN 0.699 nan 8.240 nan 0.000 0.494 50 Q N 0.995 120.834 119.800 0.065 0.000 2.291 50 Q HA -0.066 4.275 4.340 0.002 0.000 0.206 50 Q C 1.578 177.667 176.000 0.148 0.000 0.976 50 Q CA 1.079 56.943 55.803 0.101 0.000 0.875 50 Q CB 0.065 28.851 28.738 0.080 0.000 0.927 50 Q HN 0.423 nan 8.270 nan 0.000 0.450 51 R N -0.027 120.501 120.500 0.047 0.000 2.546 51 R HA 0.130 4.472 4.340 0.002 0.000 0.320 51 R C 1.567 177.682 176.300 -0.309 0.000 1.021 51 R CA 0.039 56.060 56.100 -0.131 0.000 1.088 51 R CB 0.357 30.539 30.300 -0.196 0.000 1.278 51 R HN 0.262 nan 8.270 nan 0.000 0.557 52 R N 1.076 121.544 120.500 -0.054 0.000 2.241 52 R HA -0.099 4.243 4.340 0.002 0.000 0.224 52 R C 1.642 177.953 176.300 0.019 0.000 1.101 52 R CA 1.036 57.134 56.100 -0.003 0.000 0.995 52 R CB -0.448 29.896 30.300 0.074 0.000 0.870 52 R HN 0.423 nan 8.270 nan 0.000 0.463 53 W N 0.098 121.469 121.300 0.118 0.000 2.374 53 W HA -0.170 4.490 4.660 0.001 0.000 0.288 53 W C 1.244 177.826 176.519 0.105 0.000 1.218 53 W CA 0.174 57.575 57.345 0.094 0.000 1.245 53 W CB -1.010 28.497 29.460 0.079 0.000 1.126 53 W HN 0.030 nan 8.180 nan 0.000 0.545 54 F N 2.230 121.605 119.950 -0.958 0.000 2.146 54 F HA -0.123 4.405 4.527 0.002 0.000 0.298 54 F C 2.437 178.029 175.800 -0.347 0.000 1.096 54 F CA 2.166 59.641 58.000 -0.875 0.000 1.275 54 F CB -0.557 37.715 39.000 -1.213 0.000 1.008 54 F HN -0.269 nan 8.300 nan 0.000 0.480 55 L N -0.329 120.826 121.223 -0.114 0.000 2.093 55 L HA -0.194 4.147 4.340 0.002 0.000 0.208 55 L C 2.084 178.945 176.870 -0.016 0.000 1.085 55 L CA 1.202 56.017 54.840 -0.041 0.000 0.755 55 L CB -0.915 41.202 42.059 0.097 0.000 0.904 55 L HN 0.052 nan 8.230 nan 0.000 0.435 56 D N 0.336 120.758 120.400 0.036 0.000 2.144 56 D HA -0.163 4.478 4.640 0.002 0.000 0.199 56 D C 2.199 178.516 176.300 0.028 0.000 0.984 56 D CA 1.037 55.081 54.000 0.074 0.000 0.834 56 D CB -0.053 40.823 40.800 0.127 0.000 0.955 56 D HN 0.192 nan 8.370 nan 0.000 0.465 57 K N 0.193 120.593 120.400 0.000 0.000 2.097 57 K HA -0.128 4.193 4.320 0.002 0.000 0.206 57 K C 2.049 178.574 176.600 -0.126 0.000 1.049 57 K CA 0.306 56.568 56.287 -0.042 0.000 0.933 57 K CB -0.269 32.200 32.500 -0.052 0.000 0.717 57 K HN 0.078 nan 8.250 nan 0.000 0.442 58 L N 0.987 122.078 121.223 -0.221 0.000 2.083 58 L HA -0.157 4.185 4.340 0.002 0.000 0.209 58 L C 2.062 178.769 176.870 -0.272 0.000 1.083 58 L CA 1.342 55.995 54.840 -0.312 0.000 0.752 58 L CB -0.400 41.357 42.059 -0.504 0.000 0.899 58 L HN -0.121 nan 8.230 nan 0.000 0.433 59 V N -0.475 119.373 119.914 -0.111 0.000 2.343 59 V HA -0.299 3.822 4.120 0.002 0.000 0.247 59 V C 2.292 178.369 176.094 -0.027 0.000 1.051 59 V CA 1.952 64.265 62.300 0.023 0.000 1.036 59 V CB -0.645 31.232 31.823 0.089 0.000 0.654 59 V HN 0.496 nan 8.190 nan 0.000 0.451 60 D N -0.011 120.365 120.400 -0.040 0.000 2.097 60 D HA -0.169 4.472 4.640 0.002 0.000 0.197 60 D C 2.192 178.451 176.300 -0.068 0.000 0.984 60 D CA 1.561 55.535 54.000 -0.043 0.000 0.826 60 D CB -0.037 40.743 40.800 -0.034 0.000 0.973 60 D HN 0.596 nan 8.370 nan 0.000 0.460 61 E N -0.158 119.978 120.200 -0.107 0.000 2.072 61 E HA -0.117 4.235 4.350 0.002 0.000 0.191 61 E C 2.399 178.926 176.600 -0.122 0.000 0.985 61 E CA 0.725 57.014 56.400 -0.185 0.000 0.801 61 E CB -0.062 29.484 29.700 -0.258 0.000 0.750 61 E HN 0.413 nan 8.360 nan 0.000 0.452 62 I N 0.051 120.565 120.570 -0.093 0.000 2.315 62 I HA -0.104 4.067 4.170 0.002 0.000 0.248 62 I C 1.924 178.097 176.117 0.094 0.000 1.117 62 I CA 1.092 62.356 61.300 -0.060 0.000 1.404 62 I CB -0.358 37.459 38.000 -0.305 0.000 1.071 62 I HN 0.365 nan 8.210 nan 0.000 0.419 63 G N 0.816 109.629 108.800 0.022 0.000 2.195 63 G HA2 -0.217 3.744 3.960 0.002 0.000 0.246 63 G HA3 -0.217 3.744 3.960 0.002 0.000 0.246 63 G C 0.295 175.193 174.900 -0.005 0.000 0.984 63 G CA 0.178 45.288 45.100 0.018 0.000 0.633 63 G HN 0.345 nan 8.290 nan 0.000 0.525 64 V N -2.900 117.009 119.914 -0.009 0.000 3.181 64 V HA 1.028 5.150 4.120 0.002 0.000 0.308 64 V C 0.944 176.982 176.094 -0.094 0.000 1.214 64 V CA -0.203 62.056 62.300 -0.069 0.000 1.053 64 V CB 1.103 32.908 31.823 -0.029 0.000 1.069 64 V HN 2.223 nan 8.190 nan 0.000 0.441 65 G N 0.083 108.671 108.800 -0.353 0.000 2.685 65 G HA2 0.066 4.028 3.960 0.002 0.000 0.387 65 G HA3 0.066 4.028 3.960 0.002 0.000 0.387 65 G C -1.585 172.852 174.900 -0.771 0.000 1.324 65 G CA 0.002 44.782 45.100 -0.532 0.000 0.878 65 G HN 1.610 nan 8.290 nan 0.000 0.527 66 Y N -2.224 117.962 120.300 -0.190 0.000 2.588 66 Y HA 0.619 5.170 4.550 0.002 0.000 0.343 66 Y C 0.227 176.091 175.900 -0.059 0.000 1.065 66 Y CA -1.067 56.989 58.100 -0.075 0.000 1.038 66 Y CB 2.253 40.668 38.460 -0.074 0.000 1.297 66 Y HN 0.541 nan 8.280 nan 0.000 0.467 67 V N 2.936 122.976 119.914 0.210 0.000 2.417 67 V HA 0.566 4.688 4.120 0.002 0.000 0.291 67 V C -0.421 175.750 176.094 0.128 0.000 1.024 67 V CA -0.933 61.466 62.300 0.166 0.000 0.861 67 V CB 1.398 33.323 31.823 0.170 0.000 0.985 67 V HN 0.776 nan 8.190 nan 0.000 0.436 68 R N 2.346 122.907 120.500 0.103 0.000 2.589 68 R HA 0.705 5.047 4.340 0.002 0.000 0.293 68 R C -1.543 174.797 176.300 0.067 0.000 0.963 68 R CA -0.633 55.511 56.100 0.073 0.000 0.905 68 R CB 2.222 32.560 30.300 0.064 0.000 1.144 68 R HN 0.589 nan 8.270 nan 0.000 0.459 69 D N 1.585 122.015 120.400 0.051 0.000 2.498 69 D HA 0.190 4.832 4.640 0.002 0.000 0.247 69 D C -1.193 175.126 176.300 0.031 0.000 1.070 69 D CA -0.374 53.654 54.000 0.045 0.000 0.842 69 D CB 2.088 42.917 40.800 0.048 0.000 1.361 69 D HN 0.619 nan 8.370 nan 0.000 0.484 70 S N 2.508 118.223 115.700 0.025 0.000 2.112 70 S HA 0.572 5.043 4.470 0.002 0.000 0.151 70 S C 0.962 175.570 174.600 0.014 0.000 1.723 70 S CA 0.330 58.539 58.200 0.015 0.000 1.263 70 S CB 0.269 63.472 63.200 0.006 0.000 1.194 70 S HN 0.855 nan 8.310 nan 0.000 0.419 71 G N 3.785 112.595 108.800 0.018 0.000 2.846 71 G HA2 -0.455 3.506 3.960 0.002 0.000 0.317 71 G HA3 -0.455 3.506 3.960 0.002 0.000 0.317 71 G C 1.429 176.340 174.900 0.018 0.000 1.210 71 G CA 1.320 46.429 45.100 0.017 0.000 0.972 71 G HN 1.770 nan 8.290 nan 0.000 0.567 72 S N -0.332 115.376 115.700 0.013 0.000 2.387 72 S HA 0.365 4.836 4.470 0.002 0.000 0.226 72 S C 1.012 175.620 174.600 0.014 0.000 1.026 72 S CA 1.696 59.904 58.200 0.012 0.000 0.972 72 S CB 0.000 63.204 63.200 0.006 0.000 0.814 72 S HN 1.410 nan 8.310 nan 0.000 0.477 73 V N 0.800 120.721 119.914 0.011 0.000 2.914 73 V HA 0.691 4.812 4.120 0.002 0.000 0.314 73 V C -0.371 175.736 176.094 0.021 0.000 1.084 73 V CA -0.743 61.563 62.300 0.010 0.000 0.963 73 V CB 2.002 33.821 31.823 -0.006 0.000 1.025 73 V HN 0.312 nan 8.190 nan 0.000 0.432 74 S N 1.702 117.422 115.700 0.032 0.000 2.599 74 S HA 0.719 5.190 4.470 0.002 0.000 0.294 74 S C -1.094 173.549 174.600 0.071 0.000 1.094 74 S CA -0.729 57.504 58.200 0.054 0.000 0.931 74 S CB 2.110 65.349 63.200 0.065 0.000 1.093 74 S HN 0.755 nan 8.310 nan 0.000 0.488 75 Q N 0.762 120.622 119.800 0.101 0.000 2.372 75 Q HA 0.388 4.729 4.340 0.002 0.000 0.273 75 Q C -1.859 174.257 176.000 0.194 0.000 1.078 75 Q CA -0.690 55.204 55.803 0.152 0.000 0.806 75 Q CB 2.512 31.351 28.738 0.168 0.000 1.332 75 Q HN 0.719 nan 8.270 nan 0.000 0.435 76 Y N 2.130 122.492 120.300 0.103 0.000 2.336 76 Y HA 0.489 5.041 4.550 0.003 0.000 0.335 76 Y C -1.182 174.750 175.900 0.053 0.000 1.046 76 Y CA -0.274 57.869 58.100 0.073 0.000 1.198 76 Y CB 0.719 39.201 38.460 0.037 0.000 1.182 76 Y HN 0.343 nan 8.280 nan 0.000 0.502 77 V N 8.190 127.688 119.914 -0.694 0.000 2.531 77 V HA 0.375 4.496 4.120 0.002 0.000 0.301 77 V C -1.250 174.437 176.094 -0.678 0.000 1.034 77 V CA -0.875 61.052 62.300 -0.621 0.000 0.865 77 V CB 1.532 33.143 31.823 -0.353 0.000 0.995 77 V HN 0.661 nan 8.190 nan 0.000 0.424 78 L N 3.771 124.752 121.223 -0.403 0.000 2.343 78 L HA 0.638 4.979 4.340 0.002 0.000 0.278 78 L C 0.468 177.316 176.870 -0.037 0.000 0.996 78 L CA 0.908 55.663 54.840 -0.140 0.000 0.831 78 L CB 2.113 44.217 42.059 0.074 0.000 1.232 78 L HN 0.595 nan 8.230 nan 0.000 0.413 79 S N 2.039 117.730 115.700 -0.015 0.000 2.549 79 S HA 0.263 4.734 4.470 0.002 0.000 0.225 79 S C 0.384 175.018 174.600 0.057 0.000 1.039 79 S CA -0.164 58.044 58.200 0.014 0.000 0.942 79 S CB 0.192 63.387 63.200 -0.008 0.000 0.881 79 S HN 0.719 nan 8.310 nan 0.000 0.503 80 E N 1.938 122.178 120.200 0.066 0.000 2.324 80 E HA 0.070 4.421 4.350 0.002 0.000 0.271 80 E C 0.782 177.434 176.600 0.087 0.000 1.028 80 E CA -0.237 56.207 56.400 0.074 0.000 0.890 80 E CB 0.432 30.174 29.700 0.070 0.000 1.004 80 E HN 0.180 nan 8.360 nan 0.000 0.431 81 I N 3.515 124.136 120.570 0.086 0.000 2.179 81 I HA -0.260 3.912 4.170 0.002 0.000 0.242 81 I C 2.126 178.315 176.117 0.120 0.000 1.088 81 I CA 1.336 62.698 61.300 0.103 0.000 1.357 81 I CB -1.451 36.602 38.000 0.088 0.000 1.051 81 I HN 0.595 nan 8.210 nan 0.000 0.409 82 A N 1.363 124.239 122.820 0.093 0.000 1.898 82 A HA -0.090 4.231 4.320 0.002 0.000 0.216 82 A C 0.176 177.846 177.584 0.142 0.000 1.181 82 A CA 1.441 53.537 52.037 0.097 0.000 0.620 82 A CB -1.931 17.102 19.000 0.055 0.000 0.819 82 A HN 0.290 nan 8.150 nan 0.000 0.442 83 P HA -0.110 nan 4.420 nan 0.000 0.217 83 P C 1.595 179.011 177.300 0.195 0.000 1.150 83 P CA 0.628 63.817 63.100 0.148 0.000 0.832 83 P CB -0.039 31.721 31.700 0.101 0.000 0.787 84 L N -0.820 120.509 121.223 0.176 0.000 2.017 84 L HA -0.182 4.159 4.340 0.002 0.000 0.208 84 L C 2.452 179.439 176.870 0.196 0.000 1.073 84 L CA 1.953 56.908 54.840 0.193 0.000 0.745 84 L CB -1.528 40.628 42.059 0.162 0.000 0.894 84 L HN 0.084 nan 8.230 nan 0.000 0.432 85 H N -0.814 118.318 119.070 0.103 0.000 2.353 85 H HA -0.184 4.373 4.556 0.002 0.000 0.300 85 H C 2.020 177.395 175.328 0.079 0.000 1.090 85 H CA 1.919 58.012 56.048 0.075 0.000 1.327 85 H CB 0.052 29.851 29.762 0.063 0.000 1.383 85 H HN 0.457 nan 8.280 nan 0.000 0.508 86 N N 0.107 118.959 118.700 0.254 0.000 2.084 86 N HA -0.176 4.566 4.740 0.002 0.000 0.190 86 N C 1.966 177.600 175.510 0.207 0.000 1.030 86 N CA 1.400 54.578 53.050 0.214 0.000 0.849 86 N CB -0.675 37.947 38.487 0.224 0.000 1.012 86 N HN 0.271 nan 8.380 nan 0.000 0.423 87 F N 0.937 120.951 119.950 0.108 0.000 2.102 87 F HA 0.025 4.553 4.527 0.002 0.000 0.298 87 F C 1.855 177.603 175.800 -0.087 0.000 1.105 87 F CA 1.171 59.199 58.000 0.048 0.000 1.239 87 F CB -0.411 38.545 39.000 -0.073 0.000 0.991 87 F HN 0.058 nan 8.300 nan 0.000 0.474 88 L N -0.526 120.524 121.223 -0.289 0.000 2.131 88 L HA -0.217 4.125 4.340 0.002 0.000 0.210 88 L C 2.352 179.021 176.870 -0.335 0.000 1.092 88 L CA 1.667 56.270 54.840 -0.394 0.000 0.759 88 L CB -1.147 40.784 42.059 -0.213 0.000 0.903 88 L HN 0.176 nan 8.230 nan 0.000 0.435 89 T N -0.794 113.588 114.554 -0.286 0.000 2.708 89 T HA -0.232 4.119 4.350 0.002 0.000 0.266 89 T C 1.908 176.494 174.700 -0.189 0.000 1.037 89 T CA 1.383 63.332 62.100 -0.252 0.000 1.146 89 T CB -0.105 68.631 68.868 -0.220 0.000 0.865 89 T HN 0.395 nan 8.240 nan 0.000 0.435 90 Q N -0.062 119.658 119.800 -0.133 0.000 2.119 90 Q HA 0.001 4.342 4.340 0.002 0.000 0.201 90 Q C 2.289 178.208 176.000 -0.136 0.000 0.972 90 Q CA 0.913 56.678 55.803 -0.063 0.000 0.847 90 Q CB -0.242 28.576 28.738 0.134 0.000 0.903 90 Q HN 0.293 nan 8.270 nan 0.000 0.433 91 L N 1.153 122.176 121.223 -0.332 0.000 2.056 91 L HA -0.219 4.122 4.340 0.002 0.000 0.207 91 L C 2.411 179.146 176.870 -0.226 0.000 1.078 91 L CA 1.992 56.642 54.840 -0.316 0.000 0.749 91 L CB -0.444 41.220 42.059 -0.658 0.000 0.901 91 L HN 0.238 nan 8.230 nan 0.000 0.433 92 Q N -0.464 119.175 119.800 -0.268 0.000 2.226 92 Q HA -0.114 4.227 4.340 0.002 0.000 0.204 92 Q C -0.793 175.051 176.000 -0.260 0.000 0.975 92 Q CA 1.565 57.235 55.803 -0.221 0.000 0.866 92 Q CB -1.962 26.657 28.738 -0.198 0.000 0.915 92 Q HN 0.295 nan 8.270 nan 0.000 0.440 93 P HA -0.100 nan 4.420 nan 0.000 0.218 93 P C 0.275 177.265 177.300 -0.516 0.000 1.149 93 P CA 1.122 63.884 63.100 -0.563 0.000 0.817 93 P CB -0.087 31.054 31.700 -0.931 0.000 0.785 94 F N -1.884 118.023 119.950 -0.071 0.000 2.754 94 F HA 0.154 4.682 4.527 0.003 0.000 0.297 94 F C 1.285 177.049 175.800 -0.060 0.000 1.122 94 F CA -0.308 57.656 58.000 -0.059 0.000 1.400 94 F CB -1.138 37.826 39.000 -0.059 0.000 1.117 94 F HN -0.219 nan 8.300 nan 0.000 0.587 95 L N 0.907 122.155 121.223 0.040 0.000 2.439 95 L HA 0.110 4.451 4.340 0.002 0.000 0.269 95 L C 1.174 178.044 176.870 0.000 0.000 1.179 95 L CA 0.176 55.024 54.840 0.013 0.000 0.828 95 L CB 0.817 42.865 42.059 -0.017 0.000 1.106 95 L HN 0.084 nan 8.230 nan 0.000 0.467 96 K N 1.956 122.356 120.400 0.000 0.000 2.363 96 K HA 0.201 4.522 4.320 0.002 0.000 0.215 96 K C 1.653 178.244 176.600 -0.014 0.000 1.179 96 K CA 0.104 56.386 56.287 -0.008 0.000 0.856 96 K CB 0.065 32.563 32.500 -0.004 0.000 1.371 96 K HN 0.393 nan 8.250 nan 0.000 0.455 97 L N 1.527 122.742 121.223 -0.013 0.000 2.083 97 L HA -0.099 4.243 4.340 0.002 0.000 0.209 97 L C 1.557 178.421 176.870 -0.009 0.000 1.083 97 L CA 1.451 56.283 54.840 -0.014 0.000 0.752 97 L CB -0.231 41.817 42.059 -0.020 0.000 0.899 97 L HN 0.152 nan 8.230 nan 0.000 0.433 98 K N -0.818 119.581 120.400 -0.002 0.000 2.478 98 K HA 0.054 4.375 4.320 0.002 0.000 0.205 98 K C 1.495 178.092 176.600 -0.004 0.000 1.033 98 K CA -0.150 56.142 56.287 0.009 0.000 1.091 98 K CB 0.639 33.162 32.500 0.039 0.000 0.844 98 K HN 0.167 nan 8.250 nan 0.000 0.507 99 Q N 1.216 121.001 119.800 -0.023 0.000 2.084 99 Q HA -0.154 4.187 4.340 0.002 0.000 0.202 99 Q C 1.582 177.550 176.000 -0.054 0.000 0.978 99 Q CA 1.399 57.174 55.803 -0.047 0.000 0.844 99 Q CB 0.309 29.013 28.738 -0.057 0.000 0.898 99 Q HN -0.060 nan 8.270 nan 0.000 0.426 100 K N 0.510 120.883 120.400 -0.045 0.000 2.097 100 K HA -0.150 4.171 4.320 0.002 0.000 0.206 100 K C 2.027 178.600 176.600 -0.045 0.000 1.049 100 K CA 1.392 57.648 56.287 -0.053 0.000 0.933 100 K CB -0.146 32.326 32.500 -0.047 0.000 0.717 100 K HN 0.273 nan 8.250 nan 0.000 0.442 101 Q N -0.206 119.583 119.800 -0.018 0.000 2.084 101 Q HA -0.042 4.300 4.340 0.002 0.000 0.202 101 Q C 2.004 178.007 176.000 0.004 0.000 0.978 101 Q CA 1.843 57.650 55.803 0.005 0.000 0.844 101 Q CB -0.305 28.453 28.738 0.034 0.000 0.898 101 Q HN 0.337 nan 8.270 nan 0.000 0.426 102 A N 0.923 123.735 122.820 -0.012 0.000 1.902 102 A HA -0.217 4.104 4.320 0.002 0.000 0.217 102 A C 1.798 179.343 177.584 -0.065 0.000 1.181 102 A CA 1.631 53.648 52.037 -0.035 0.000 0.623 102 A CB -0.540 18.417 19.000 -0.071 0.000 0.818 102 A HN 0.302 nan 8.150 nan 0.000 0.443 103 N N 0.140 118.790 118.700 -0.083 0.000 2.166 103 N HA -0.085 4.656 4.740 0.002 0.000 0.186 103 N C 1.655 177.098 175.510 -0.112 0.000 1.019 103 N CA 1.272 54.258 53.050 -0.106 0.000 0.856 103 N CB -0.488 37.928 38.487 -0.117 0.000 0.993 103 N HN 0.508 nan 8.380 nan 0.000 0.426 104 L N 0.279 121.443 121.223 -0.098 0.000 2.046 104 L HA -0.105 4.236 4.340 0.002 0.000 0.208 104 L C 2.210 179.075 176.870 -0.008 0.000 1.077 104 L CA 0.660 55.439 54.840 -0.101 0.000 0.747 104 L CB -0.356 41.664 42.059 -0.065 0.000 0.896 104 L HN -0.036 nan 8.230 nan 0.000 0.432 105 V N -0.436 119.493 119.914 0.024 0.000 2.343 105 V HA -0.275 3.847 4.120 0.002 0.000 0.247 105 V C 2.393 178.535 176.094 0.080 0.000 1.051 105 V CA 1.251 63.595 62.300 0.072 0.000 1.036 105 V CB -0.339 31.530 31.823 0.077 0.000 0.654 105 V HN 0.256 nan 8.190 nan 0.000 0.451 106 L N -0.200 121.038 121.223 0.024 0.000 2.083 106 L HA -0.140 4.201 4.340 0.002 0.000 0.209 106 L C 2.341 179.274 176.870 0.104 0.000 1.083 106 L CA 1.752 56.618 54.840 0.044 0.000 0.752 106 L CB -1.096 40.914 42.059 -0.082 0.000 0.899 106 L HN 0.284 nan 8.230 nan 0.000 0.433 107 K N -0.502 119.911 120.400 0.020 0.000 2.026 107 K HA -0.136 4.186 4.320 0.002 0.000 0.208 107 K C 2.131 178.858 176.600 0.212 0.000 1.048 107 K CA 1.340 57.626 56.287 -0.001 0.000 0.929 107 K CB -0.152 32.161 32.500 -0.311 0.000 0.713 107 K HN 0.239 nan 8.250 nan 0.000 0.439 108 I N 0.831 121.572 120.570 0.285 0.000 2.179 108 I HA -0.305 3.866 4.170 0.002 0.000 0.242 108 I C 2.243 178.505 176.117 0.243 0.000 1.088 108 I CA 1.206 62.730 61.300 0.374 0.000 1.357 108 I CB -0.191 37.983 38.000 0.290 0.000 1.051 108 I HN 0.158 nan 8.210 nan 0.000 0.409 109 I N 0.502 121.193 120.570 0.201 0.000 2.226 109 I HA -0.286 3.885 4.170 0.002 0.000 0.245 109 I C 2.419 178.617 176.117 0.134 0.000 1.100 109 I CA 1.514 62.915 61.300 0.167 0.000 1.374 109 I CB -0.276 37.847 38.000 0.205 0.000 1.057 109 I HN 0.216 nan 8.210 nan 0.000 0.413 110 E N 0.080 120.372 120.200 0.153 0.000 2.153 110 E HA -0.212 4.140 4.350 0.002 0.000 0.194 110 E C 1.551 178.221 176.600 0.117 0.000 0.988 110 E CA 0.832 57.295 56.400 0.104 0.000 0.811 110 E CB 0.155 29.932 29.700 0.128 0.000 0.746 110 E HN 0.405 nan 8.360 nan 0.000 0.466 111 Q N -0.127 119.778 119.800 0.175 0.000 2.220 111 Q HA 0.048 4.390 4.340 0.002 0.000 0.205 111 Q C 1.505 177.586 176.000 0.135 0.000 0.865 111 Q CA -0.101 55.806 55.803 0.175 0.000 0.960 111 Q CB 0.691 29.601 28.738 0.286 0.000 1.097 111 Q HN 0.228 nan 8.270 nan 0.000 0.493 112 L N 2.041 123.339 121.223 0.125 0.000 2.017 112 L HA -0.074 4.267 4.340 0.002 0.000 0.208 112 L C -0.749 176.186 176.870 0.109 0.000 1.073 112 L CA 2.018 56.930 54.840 0.120 0.000 0.745 112 L CB -1.810 40.316 42.059 0.111 0.000 0.894 112 L HN 0.066 nan 8.230 nan 0.000 0.432 113 P HA -0.094 nan 4.420 nan 0.000 0.216 113 P C 2.011 179.357 177.300 0.076 0.000 1.153 113 P CA 1.287 64.427 63.100 0.067 0.000 0.848 113 P CB 0.078 31.807 31.700 0.048 0.000 0.787 114 S N -0.330 115.417 115.700 0.079 0.000 2.368 114 S HA -0.110 4.361 4.470 0.002 0.000 0.225 114 S C 2.079 176.742 174.600 0.105 0.000 1.030 114 S CA 1.325 59.572 58.200 0.079 0.000 0.999 114 S CB -0.913 62.330 63.200 0.073 0.000 0.844 114 S HN 0.141 nan 8.310 nan 0.000 0.459 115 A N 1.535 124.429 122.820 0.123 0.000 1.972 115 A HA -0.132 4.190 4.320 0.002 0.000 0.219 115 A C 1.989 179.757 177.584 0.307 0.000 1.169 115 A CA 1.387 53.533 52.037 0.182 0.000 0.635 115 A CB -0.378 18.724 19.000 0.170 0.000 0.810 115 A HN 0.484 nan 8.150 nan 0.000 0.446 116 K N -0.235 120.299 120.400 0.224 0.000 2.148 116 K HA 0.017 4.338 4.320 0.002 0.000 0.204 116 K C 1.068 177.748 176.600 0.134 0.000 1.050 116 K CA 0.930 57.313 56.287 0.159 0.000 0.942 116 K CB -0.247 32.285 32.500 0.054 0.000 0.724 116 K HN 0.375 nan 8.250 nan 0.000 0.446 117 A N 2.102 125.001 122.820 0.132 0.000 3.168 117 A HA 0.259 4.581 4.320 0.002 0.000 0.260 117 A C -0.321 177.365 177.584 0.171 0.000 1.598 117 A CA -0.094 52.013 52.037 0.116 0.000 1.285 117 A CB -0.182 18.858 19.000 0.067 0.000 1.149 117 A HN 0.131 nan 8.150 nan 0.000 0.630 118 S N 0.286 116.176 115.700 0.318 0.000 2.972 118 S HA 0.131 4.602 4.470 0.002 0.000 0.259 118 S C -2.968 171.646 174.600 0.024 0.000 0.686 118 S CA -0.352 57.977 58.200 0.215 0.000 0.797 118 S CB -0.113 63.141 63.200 0.090 0.000 1.004 118 S HN 0.028 nan 8.310 nan 0.000 0.580 119 P HA 0.065 nan 4.420 nan 0.000 0.217 119 P C 1.594 178.724 177.300 -0.283 0.000 1.150 119 P CA 1.944 64.661 63.100 -0.639 0.000 0.832 119 P CB -0.032 31.459 31.700 -0.348 0.000 0.787 120 A N 0.083 122.820 122.820 -0.138 0.000 1.898 120 A HA -0.066 4.255 4.320 0.002 0.000 0.216 120 A C 2.318 179.842 177.584 -0.100 0.000 1.181 120 A CA 1.986 53.964 52.037 -0.099 0.000 0.620 120 A CB -1.583 17.382 19.000 -0.059 0.000 0.819 120 A HN 0.179 nan 8.150 nan 0.000 0.442 121 A N -1.373 121.411 122.820 -0.060 0.000 1.933 121 A HA -0.024 4.298 4.320 0.002 0.000 0.218 121 A C 2.015 179.539 177.584 -0.099 0.000 1.175 121 A CA 1.548 53.545 52.037 -0.066 0.000 0.628 121 A CB -0.668 18.334 19.000 0.004 0.000 0.814 121 A HN 0.614 nan 8.150 nan 0.000 0.444 122 F N -0.071 119.752 119.950 -0.212 0.000 2.102 122 F HA -0.097 4.432 4.527 0.002 0.000 0.298 122 F C 1.870 177.508 175.800 -0.271 0.000 1.105 122 F CA 1.664 59.532 58.000 -0.220 0.000 1.239 122 F CB -0.320 38.498 39.000 -0.303 0.000 0.991 122 F HN 0.184 nan 8.300 nan 0.000 0.474 123 L N 0.394 121.473 121.223 -0.241 0.000 2.083 123 L HA -0.188 4.153 4.340 0.002 0.000 0.209 123 L C 2.478 179.117 176.870 -0.385 0.000 1.083 123 L CA 1.823 56.476 54.840 -0.311 0.000 0.752 123 L CB -0.684 41.268 42.059 -0.177 0.000 0.899 123 L HN 0.279 nan 8.230 nan 0.000 0.433 124 E N -0.915 119.051 120.200 -0.391 0.000 2.051 124 E HA -0.223 4.129 4.350 0.002 0.000 0.192 124 E C 2.175 178.223 176.600 -0.920 0.000 0.991 124 E CA 1.651 57.760 56.400 -0.485 0.000 0.799 124 E CB -0.020 29.436 29.700 -0.406 0.000 0.748 124 E HN 0.341 nan 8.360 nan 0.000 0.449 125 V N 0.398 119.695 119.914 -1.029 0.000 2.490 125 V HA -0.291 3.830 4.120 0.002 0.000 0.250 125 V C 2.410 178.091 176.094 -0.688 0.000 1.061 125 V CA 1.497 63.085 62.300 -1.186 0.000 1.064 125 V CB -0.308 31.068 31.823 -0.745 0.000 0.670 125 V HN 0.559 nan 8.190 nan 0.000 0.461 126 C N 0.440 119.361 119.300 -0.631 0.000 2.422 126 C HA -0.142 4.320 4.460 0.002 0.000 0.279 126 C C 3.061 177.902 174.990 -0.248 0.000 1.305 126 C CA 1.681 60.431 59.018 -0.447 0.000 1.757 126 C CB -1.252 26.179 27.740 -0.514 0.000 1.962 126 C HN 0.814 nan 8.230 nan 0.000 0.499 127 T N -2.146 112.254 114.554 -0.257 0.000 2.867 127 T HA -0.175 4.176 4.350 0.002 0.000 0.268 127 T C 1.504 176.286 174.700 0.137 0.000 1.057 127 T CA 1.228 63.286 62.100 -0.070 0.000 1.136 127 T CB -0.378 68.459 68.868 -0.053 0.000 0.874 127 T HN 0.566 nan 8.240 nan 0.000 0.466 128 W N 1.400 122.656 121.300 -0.072 0.000 2.363 128 W HA 0.087 4.748 4.660 0.003 0.000 0.296 128 W C 2.485 178.979 176.519 -0.042 0.000 1.212 128 W CA -0.653 56.662 57.345 -0.049 0.000 1.260 128 W CB -1.452 27.981 29.460 -0.045 0.000 1.131 128 W HN 0.159 nan 8.180 nan 0.000 0.530 129 V N 0.623 120.637 119.914 0.167 0.000 2.407 129 V HA -0.271 3.850 4.120 0.002 0.000 0.248 129 V C 2.039 178.166 176.094 0.055 0.000 1.055 129 V CA 2.190 64.538 62.300 0.081 0.000 1.049 129 V CB -0.783 31.046 31.823 0.010 0.000 0.662 129 V HN 0.018 nan 8.190 nan 0.000 0.455 130 D N -0.447 119.978 120.400 0.041 0.000 2.144 130 D HA -0.172 4.470 4.640 0.002 0.000 0.199 130 D C 2.341 178.665 176.300 0.040 0.000 0.984 130 D CA 1.175 55.191 54.000 0.026 0.000 0.834 130 D CB -0.143 40.664 40.800 0.013 0.000 0.955 130 D HN 0.521 nan 8.370 nan 0.000 0.465 131 Q N 0.044 119.883 119.800 0.065 0.000 2.084 131 Q HA -0.090 4.252 4.340 0.002 0.000 0.202 131 Q C 2.505 178.525 176.000 0.034 0.000 0.978 131 Q CA 0.738 56.571 55.803 0.049 0.000 0.844 131 Q CB 0.010 28.783 28.738 0.058 0.000 0.898 131 Q HN 0.351 nan 8.270 nan 0.000 0.426 132 I N 0.505 121.103 120.570 0.046 0.000 2.226 132 I HA -0.274 3.897 4.170 0.002 0.000 0.245 132 I C 2.403 178.541 176.117 0.036 0.000 1.100 132 I CA 0.977 62.302 61.300 0.041 0.000 1.374 132 I CB -0.370 37.666 38.000 0.059 0.000 1.057 132 I HN 0.150 nan 8.210 nan 0.000 0.413 133 A N 0.662 123.503 122.820 0.035 0.000 1.933 133 A HA -0.147 4.174 4.320 0.002 0.000 0.218 133 A C 2.530 180.124 177.584 0.017 0.000 1.175 133 A CA 1.770 53.823 52.037 0.027 0.000 0.628 133 A CB -0.749 18.265 19.000 0.024 0.000 0.814 133 A HN 0.436 nan 8.150 nan 0.000 0.444 134 A N -0.618 122.211 122.820 0.015 0.000 1.902 134 A HA -0.004 4.317 4.320 0.002 0.000 0.217 134 A C 1.973 179.560 177.584 0.005 0.000 1.181 134 A CA 1.633 53.675 52.037 0.008 0.000 0.623 134 A CB -0.500 18.506 19.000 0.009 0.000 0.818 134 A HN 0.383 nan 8.150 nan 0.000 0.443 135 L N 0.195 121.422 121.223 0.006 0.000 2.083 135 L HA -0.049 4.292 4.340 0.002 0.000 0.209 135 L C 0.736 177.608 176.870 0.003 0.000 1.083 135 L CA 1.001 55.842 54.840 0.002 0.000 0.752 135 L CB -1.393 40.667 42.059 0.003 0.000 0.899 135 L HN 0.322 nan 8.230 nan 0.000 0.433 136 N N 0.128 118.833 118.700 0.009 0.000 2.381 136 N HA 0.017 4.758 4.740 0.002 0.000 0.254 136 N C -0.187 175.322 175.510 -0.001 0.000 1.264 136 N CA -0.232 52.822 53.050 0.007 0.000 0.942 136 N CB 0.179 38.676 38.487 0.017 0.000 1.190 136 N HN -0.042 nan 8.380 nan 0.000 0.495 137 D N -0.234 120.161 120.400 -0.008 0.000 2.619 137 D HA 0.012 4.654 4.640 0.002 0.000 0.224 137 D C -0.252 176.041 176.300 -0.012 0.000 1.133 137 D CA 0.208 54.200 54.000 -0.013 0.000 1.017 137 D CB -0.501 40.286 40.800 -0.021 0.000 1.077 137 D HN 0.156 nan 8.370 nan 0.000 0.503 138 S N 0.385 116.081 115.700 -0.006 0.000 2.488 138 S HA 0.365 4.836 4.470 0.002 0.000 0.278 138 S C 0.929 175.525 174.600 -0.007 0.000 1.259 138 S CA -0.328 57.870 58.200 -0.004 0.000 1.061 138 S CB 0.745 63.947 63.200 0.002 0.000 0.910 138 S HN 0.434 nan 8.310 nan 0.000 0.491 139 A N 3.451 126.265 122.820 -0.010 0.000 2.141 139 A HA 0.234 4.555 4.320 0.002 0.000 0.201 139 A C 1.400 178.980 177.584 -0.008 0.000 1.344 139 A CA 0.508 52.538 52.037 -0.011 0.000 0.971 139 A CB 0.072 19.063 19.000 -0.016 0.000 1.035 139 A HN 0.808 nan 8.150 nan 0.000 0.480 140 T N -2.398 112.153 114.554 -0.006 0.000 3.182 140 T HA 0.326 4.678 4.350 0.002 0.000 0.277 140 T C 0.492 175.194 174.700 0.004 0.000 1.013 140 T CA -0.415 61.683 62.100 -0.003 0.000 0.900 140 T CB -0.172 68.692 68.868 -0.007 0.000 1.098 140 T HN 0.322 nan 8.240 nan 0.000 0.543 141 R N 1.308 121.811 120.500 0.005 0.000 2.679 141 R HA 0.277 4.618 4.340 0.002 0.000 0.268 141 R C 0.894 177.202 176.300 0.012 0.000 1.044 141 R CA 0.193 56.300 56.100 0.011 0.000 1.105 141 R CB 0.604 30.910 30.300 0.010 0.000 0.989 141 R HN 0.239 nan 8.270 nan 0.000 0.447 142 K N 0.411 120.822 120.400 0.018 0.000 2.410 142 K HA 0.150 4.471 4.320 0.002 0.000 0.204 142 K C -0.444 176.169 176.600 0.021 0.000 1.268 142 K CA 0.334 56.633 56.287 0.021 0.000 0.896 142 K CB 0.868 33.385 32.500 0.028 0.000 1.401 142 K HN 0.531 nan 8.250 nan 0.000 0.479 143 T N 1.508 116.077 114.554 0.025 0.000 2.771 143 T HA 0.319 4.670 4.350 0.002 0.000 0.281 143 T C -0.342 174.347 174.700 -0.018 0.000 0.982 143 T CA -0.624 61.486 62.100 0.017 0.000 0.978 143 T CB 1.571 70.471 68.868 0.053 0.000 0.930 143 T HN 0.400 nan 8.240 nan 0.000 0.447 144 T N -1.400 113.127 114.554 -0.045 0.000 2.858 144 T HA 0.458 4.809 4.350 0.002 0.000 0.285 144 T C 1.699 176.333 174.700 -0.111 0.000 1.052 144 T CA -0.171 61.892 62.100 -0.062 0.000 1.009 144 T CB 1.126 69.971 68.868 -0.038 0.000 1.241 144 T HN 0.356 nan 8.240 nan 0.000 0.542 145 S N 0.003 115.634 115.700 -0.115 0.000 2.400 145 S HA -0.140 4.332 4.470 0.002 0.000 0.232 145 S C 1.560 176.092 174.600 -0.113 0.000 1.025 145 S CA 0.999 59.110 58.200 -0.148 0.000 0.993 145 S CB -0.735 62.379 63.200 -0.144 0.000 0.808 145 S HN 0.683 nan 8.310 nan 0.000 0.478 146 E N 1.574 121.730 120.200 -0.074 0.000 2.110 146 E HA -0.053 4.299 4.350 0.002 0.000 0.193 146 E C 2.155 178.731 176.600 -0.040 0.000 0.988 146 E CA 1.445 57.816 56.400 -0.048 0.000 0.804 146 E CB -1.233 28.449 29.700 -0.030 0.000 0.745 146 E HN 0.627 nan 8.360 nan 0.000 0.458 147 T N 0.740 115.265 114.554 -0.048 0.000 2.977 147 T HA -0.051 4.300 4.350 0.002 0.000 0.271 147 T C 1.516 176.201 174.700 -0.026 0.000 1.105 147 T CA 0.555 62.645 62.100 -0.017 0.000 1.116 147 T CB 0.041 68.904 68.868 -0.009 0.000 0.878 147 T HN -0.047 nan 8.240 nan 0.000 0.509 148 V N 1.213 121.063 119.914 -0.106 0.000 3.415 148 V HA 0.300 4.422 4.120 0.002 0.000 0.325 148 V C 1.874 177.968 176.094 -0.001 0.000 1.313 148 V CA 0.302 62.545 62.300 -0.095 0.000 1.228 148 V CB -0.829 30.885 31.823 -0.181 0.000 1.131 148 V HN 0.426 nan 8.190 nan 0.000 0.433 149 A N 0.097 122.921 122.820 0.006 0.000 2.278 149 A HA 0.450 4.771 4.320 0.002 0.000 0.212 149 A C 2.181 179.792 177.584 0.044 0.000 1.213 149 A CA 0.834 52.880 52.037 0.014 0.000 0.840 149 A CB -0.071 18.931 19.000 0.003 0.000 0.866 149 A HN 0.521 nan 8.150 nan 0.000 0.489 150 A N -0.610 122.263 122.820 0.089 0.000 2.019 150 A HA 0.002 4.323 4.320 0.002 0.000 0.219 150 A C 1.926 179.565 177.584 0.092 0.000 1.164 150 A CA 1.519 53.622 52.037 0.109 0.000 0.644 150 A CB -0.513 18.601 19.000 0.190 0.000 0.805 150 A HN 0.378 nan 8.150 nan 0.000 0.449 151 V N -0.533 119.436 119.914 0.091 0.000 2.913 151 V HA -0.051 4.071 4.120 0.002 0.000 0.260 151 V C 0.380 176.492 176.094 0.030 0.000 1.098 151 V CA 0.867 63.203 62.300 0.059 0.000 1.121 151 V CB -0.478 31.358 31.823 0.022 0.000 0.714 151 V HN 0.406 nan 8.190 nan 0.000 0.487 152 L N 1.238 122.476 121.223 0.025 0.000 2.352 152 L HA 0.488 4.829 4.340 0.002 0.000 0.272 152 L C -0.540 176.342 176.870 0.020 0.000 1.109 152 L CA 0.565 55.414 54.840 0.015 0.000 0.952 152 L CB -0.077 41.986 42.059 0.007 0.000 1.314 152 L HN 0.229 nan 8.230 nan 0.000 0.427 153 D N 0.000 120.413 120.400 0.021 0.000 6.856 153 D HA 0.000 4.641 4.640 0.002 0.000 0.175 153 D CA 0.000 54.012 54.000 0.020 0.000 0.868 153 D CB 0.000 40.815 40.800 0.025 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683