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 3f1e_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 0.000 177.584 177.584 0.001 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 R N -0.194 120.305 120.500 -0.002 0.000 2.200 3 R HA 0.131 4.471 4.340 -0.000 0.000 0.208 3 R C 1.959 178.257 176.300 -0.003 0.000 1.033 3 R CA 1.228 57.325 56.100 -0.005 0.000 1.000 3 R CB 0.034 30.329 30.300 -0.007 0.000 0.906 3 R HN 0.619 nan 8.270 nan 0.000 0.462 4 R N -0.601 119.898 120.500 -0.001 0.000 1.981 4 R HA 0.150 4.490 4.340 -0.000 0.000 0.207 4 R C 0.583 176.884 176.300 0.002 0.000 1.375 4 R CA 0.148 56.248 56.100 -0.000 0.000 1.068 4 R CB -0.099 30.201 30.300 -0.000 0.000 0.890 4 R HN -0.126 nan 8.270 nan 0.000 0.481 5 R N 0.667 121.170 120.500 0.003 0.000 2.608 5 R HA 0.199 4.539 4.340 -0.000 0.000 0.255 5 R C 0.696 177.001 176.300 0.008 0.000 1.086 5 R CA -0.160 55.943 56.100 0.005 0.000 1.125 5 R CB 0.486 30.789 30.300 0.005 0.000 1.193 5 R HN 0.015 nan 8.270 nan 0.000 0.553 6 R N 0.937 121.443 120.500 0.009 0.000 2.328 6 R HA 0.199 4.539 4.340 -0.000 0.000 0.206 6 R C -0.623 175.683 176.300 0.010 0.000 0.990 6 R CA 0.781 56.888 56.100 0.012 0.000 1.085 6 R CB -0.504 29.804 30.300 0.014 0.000 0.998 6 R HN 0.703 nan 8.270 nan 0.000 0.484 7 A N 1.951 124.775 122.820 0.007 0.000 1.658 7 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 7 A C -0.397 177.190 177.584 0.005 0.000 1.266 7 A CA 0.814 52.855 52.037 0.006 0.000 0.697 7 A CB -0.903 18.101 19.000 0.006 0.000 1.180 7 A HN 0.609 nan 8.150 nan 0.000 0.226 8 E N 1.137 121.339 120.200 0.004 0.000 2.465 8 E HA 0.211 4.561 4.350 -0.000 0.000 0.260 8 E C 0.594 177.195 176.600 0.002 0.000 0.980 8 E CA -0.053 56.349 56.400 0.004 0.000 0.927 8 E CB 0.564 30.266 29.700 0.004 0.000 0.934 8 E HN 0.562 nan 8.360 nan 0.000 0.459 9 V N 3.948 123.863 119.914 0.001 0.000 2.584 9 V HA -0.115 4.005 4.120 -0.000 0.000 0.303 9 V C 1.044 177.137 176.094 -0.000 0.000 1.035 9 V CA 0.466 62.766 62.300 -0.001 0.000 1.172 9 V CB -0.067 31.755 31.823 -0.002 0.000 0.896 9 V HN 0.622 nan 8.190 nan 0.000 0.486 10 R N 3.957 124.456 120.500 -0.002 0.000 2.399 10 R HA 0.093 4.433 4.340 -0.000 0.000 0.324 10 R C 0.066 176.366 176.300 -0.000 0.000 1.030 10 R CA -0.327 55.772 56.100 -0.001 0.000 0.984 10 R CB 0.217 30.515 30.300 -0.003 0.000 0.961 10 R HN 0.764 nan 8.270 nan 0.000 0.433 11 Q N 5.242 125.044 119.800 0.002 0.000 2.279 11 Q HA 0.263 4.603 4.340 -0.000 0.000 0.256 11 Q C -0.844 175.159 176.000 0.005 0.000 0.937 11 Q CA -0.421 55.385 55.803 0.004 0.000 0.933 11 Q CB 1.006 29.747 28.738 0.006 0.000 1.189 11 Q HN 0.608 nan 8.270 nan 0.000 0.417 12 L N 0.599 121.826 121.223 0.007 0.000 2.334 12 L HA 0.636 4.976 4.340 -0.000 0.000 0.270 12 L C -0.224 176.654 176.870 0.013 0.000 1.018 12 L CA -1.213 53.631 54.840 0.007 0.000 0.811 12 L CB 1.519 43.581 42.059 0.004 0.000 1.271 12 L HN 0.508 nan 8.230 nan 0.000 0.443 13 Q N 1.522 121.331 119.800 0.014 0.000 2.304 13 Q HA 0.345 4.685 4.340 -0.000 0.000 0.260 13 Q C -2.218 173.799 176.000 0.029 0.000 0.965 13 Q CA -1.665 54.150 55.803 0.021 0.000 0.898 13 Q CB 1.116 29.866 28.738 0.020 0.000 1.196 13 Q HN 0.484 nan 8.270 nan 0.000 0.402 14 P HA -0.092 nan 4.420 nan 0.000 0.270 14 P C -0.802 176.538 177.300 0.067 0.000 1.227 14 P CA -0.189 62.941 63.100 0.050 0.000 0.788 14 P CB 0.462 32.193 31.700 0.051 0.000 0.926 15 D N -0.125 120.331 120.400 0.094 0.000 2.400 15 D HA -0.007 4.633 4.640 -0.000 0.000 0.238 15 D C 0.939 177.322 176.300 0.138 0.000 1.157 15 D CA 0.317 54.403 54.000 0.144 0.000 0.889 15 D CB 0.456 41.386 40.800 0.217 0.000 1.199 15 D HN 0.187 nan 8.370 nan 0.000 0.436 16 L N 2.109 123.424 121.223 0.153 0.000 2.253 16 L HA 0.031 4.371 4.340 -0.000 0.000 0.205 16 L C 1.899 178.804 176.870 0.058 0.000 1.078 16 L CA 0.090 54.983 54.840 0.088 0.000 0.805 16 L CB -0.070 42.029 42.059 0.067 0.000 0.963 16 L HN 0.284 nan 8.230 nan 0.000 0.459 17 V N -1.872 118.113 119.914 0.118 0.000 3.650 17 V HA -0.023 4.097 4.120 -0.000 0.000 0.271 17 V C 0.990 177.013 176.094 -0.118 0.000 1.281 17 V CA 0.950 63.229 62.300 -0.035 0.000 1.120 17 V CB -0.215 31.493 31.823 -0.191 0.000 0.856 17 V HN 0.366 nan 8.190 nan 0.000 0.443 18 Y N -0.595 119.764 120.300 0.099 0.000 2.449 18 Y HA 0.448 4.998 4.550 -0.000 0.000 0.278 18 Y C 1.864 177.804 175.900 0.066 0.000 1.066 18 Y CA 0.268 58.422 58.100 0.089 0.000 1.166 18 Y CB 0.776 39.315 38.460 0.131 0.000 1.346 18 Y HN 0.162 nan 8.280 nan 0.000 0.562 19 G N 1.347 110.267 108.800 0.199 0.000 2.176 19 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.252 19 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.252 19 G C -0.577 174.395 174.900 0.120 0.000 1.024 19 G CA 0.586 45.760 45.100 0.123 0.000 0.755 19 G HN 0.285 nan 8.290 nan 0.000 0.507 20 D N -0.452 120.032 120.400 0.140 0.000 2.593 20 D HA 0.467 5.107 4.640 -0.000 0.000 0.251 20 D C 1.752 178.101 176.300 0.081 0.000 1.140 20 D CA 0.050 54.116 54.000 0.110 0.000 0.855 20 D CB 1.840 42.717 40.800 0.129 0.000 1.267 20 D HN 0.408 nan 8.370 nan 0.000 0.532 21 V N 2.854 122.808 119.914 0.067 0.000 2.332 21 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 21 V C 2.401 178.530 176.094 0.058 0.000 1.055 21 V CA 1.021 63.351 62.300 0.050 0.000 1.038 21 V CB -0.936 30.911 31.823 0.039 0.000 0.651 21 V HN 0.534 nan 8.190 nan 0.000 0.450 22 L N 0.355 121.632 121.223 0.089 0.000 2.081 22 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 22 L C 2.384 179.370 176.870 0.194 0.000 1.080 22 L CA 2.052 56.978 54.840 0.144 0.000 0.754 22 L CB -0.657 41.519 42.059 0.194 0.000 0.893 22 L HN 0.213 nan 8.230 nan 0.000 0.433 23 V N -0.536 119.411 119.914 0.056 0.000 2.229 23 V HA -0.311 3.809 4.120 -0.000 0.000 0.243 23 V C 2.582 178.568 176.094 -0.180 0.000 1.042 23 V CA 2.268 64.433 62.300 -0.225 0.000 1.000 23 V CB -1.411 30.263 31.823 -0.248 0.000 0.637 23 V HN 0.678 nan 8.190 nan 0.000 0.446 24 T N 0.448 114.954 114.554 -0.080 0.000 2.649 24 T HA -0.330 4.020 4.350 -0.000 0.000 0.268 24 T C 1.935 176.591 174.700 -0.075 0.000 1.036 24 T CA 1.945 64.004 62.100 -0.068 0.000 1.157 24 T CB -0.856 68.009 68.868 -0.005 0.000 0.861 24 T HN 0.551 nan 8.240 nan 0.000 0.445 25 A N 1.278 124.088 122.820 -0.016 0.000 1.883 25 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 25 A C 2.025 179.616 177.584 0.011 0.000 1.186 25 A CA 1.606 53.644 52.037 0.002 0.000 0.624 25 A CB -1.133 17.886 19.000 0.032 0.000 0.822 25 A HN 0.515 nan 8.150 nan 0.000 0.444 26 F N 0.437 120.313 119.950 -0.124 0.000 2.546 26 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 26 F C 1.533 177.172 175.800 -0.269 0.000 1.120 26 F CA 0.296 58.207 58.000 -0.148 0.000 1.456 26 F CB 0.031 39.011 39.000 -0.033 0.000 1.088 26 F HN 0.124 nan 8.300 nan 0.000 0.572 27 I N 1.094 121.404 120.570 -0.434 0.000 2.270 27 I HA -0.206 3.964 4.170 -0.000 0.000 0.239 27 I C 2.168 178.102 176.117 -0.306 0.000 1.080 27 I CA 1.137 62.148 61.300 -0.483 0.000 1.383 27 I CB -1.798 36.001 38.000 -0.335 0.000 1.097 27 I HN 0.241 nan 8.210 nan 0.000 0.420 28 N N 1.317 119.908 118.700 -0.183 0.000 2.443 28 N HA -0.185 4.555 4.740 -0.000 0.000 0.184 28 N C 1.445 176.884 175.510 -0.119 0.000 1.037 28 N CA 0.723 53.701 53.050 -0.119 0.000 0.896 28 N CB -0.175 38.270 38.487 -0.070 0.000 0.959 28 N HN 0.305 nan 8.380 nan 0.000 0.442 29 K N 1.068 121.378 120.400 -0.150 0.000 2.103 29 K HA 0.061 4.381 4.320 -0.000 0.000 0.204 29 K C 2.123 178.629 176.600 -0.156 0.000 1.052 29 K CA 0.330 56.545 56.287 -0.119 0.000 0.945 29 K CB -0.139 32.318 32.500 -0.071 0.000 0.722 29 K HN 0.230 nan 8.250 nan 0.000 0.443 30 I N 1.042 121.444 120.570 -0.280 0.000 2.179 30 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 30 I C 1.688 177.723 176.117 -0.137 0.000 1.088 30 I CA 0.433 61.589 61.300 -0.240 0.000 1.357 30 I CB -1.055 36.748 38.000 -0.327 0.000 1.051 30 I HN 0.229 nan 8.210 nan 0.000 0.409 31 M N 3.048 122.569 119.600 -0.132 0.000 2.409 31 M HA -0.058 4.422 4.480 -0.000 0.000 0.376 31 M C 0.029 176.297 176.300 -0.053 0.000 1.631 31 M CA 0.854 56.106 55.300 -0.080 0.000 0.987 31 M CB 0.168 32.726 32.600 -0.071 0.000 2.090 31 M HN 0.129 nan 8.290 nan 0.000 0.474 32 R N 4.048 124.526 120.500 -0.037 0.000 2.598 32 R HA 0.282 4.622 4.340 -0.000 0.000 0.279 32 R C 0.028 176.318 176.300 -0.016 0.000 0.984 32 R CA -0.781 55.306 56.100 -0.023 0.000 0.999 32 R CB 0.772 31.062 30.300 -0.016 0.000 1.114 32 R HN 0.815 nan 8.270 nan 0.000 0.493 33 D N 0.537 120.930 120.400 -0.011 0.000 2.955 33 D HA -0.203 4.437 4.640 -0.000 0.000 0.226 33 D C 0.630 176.925 176.300 -0.008 0.000 1.178 33 D CA 1.595 55.590 54.000 -0.008 0.000 0.808 33 D CB -1.082 39.716 40.800 -0.005 0.000 1.099 33 D HN 1.095 nan 8.370 nan 0.000 0.421 34 G N 0.241 109.033 108.800 -0.012 0.000 2.221 34 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.265 34 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.265 34 G C 0.133 175.028 174.900 -0.009 0.000 1.041 34 G CA 0.590 45.683 45.100 -0.011 0.000 0.807 34 G HN 0.473 nan 8.290 nan 0.000 0.502 35 K N 0.157 120.550 120.400 -0.011 0.000 2.403 35 K HA 0.288 4.608 4.320 -0.000 0.000 0.235 35 K C 1.460 178.055 176.600 -0.008 0.000 1.142 35 K CA -0.307 55.977 56.287 -0.006 0.000 1.114 35 K CB 0.828 33.325 32.500 -0.005 0.000 1.777 35 K HN 0.275 nan 8.250 nan 0.000 0.424 36 K N 1.436 121.833 120.400 -0.005 0.000 2.218 36 K HA -0.231 4.089 4.320 -0.000 0.000 0.205 36 K C 1.215 177.822 176.600 0.012 0.000 1.046 36 K CA 1.292 57.577 56.287 -0.005 0.000 0.933 36 K CB 0.161 32.663 32.500 0.003 0.000 0.728 36 K HN 0.346 nan 8.250 nan 0.000 0.454 37 N N 0.884 119.596 118.700 0.021 0.000 2.022 37 N HA -0.157 4.583 4.740 -0.000 0.000 0.194 37 N C 1.799 177.334 175.510 0.041 0.000 1.057 37 N CA 1.287 54.361 53.050 0.039 0.000 0.849 37 N CB -0.454 38.052 38.487 0.032 0.000 1.044 37 N HN 0.030 nan 8.380 nan 0.000 0.424 38 L N 1.517 122.754 121.223 0.023 0.000 2.034 38 L HA -0.211 4.129 4.340 -0.000 0.000 0.217 38 L C 2.408 179.282 176.870 0.007 0.000 1.077 38 L CA 1.991 56.842 54.840 0.018 0.000 0.769 38 L CB -1.278 40.783 42.059 0.005 0.000 0.890 38 L HN 0.178 nan 8.230 nan 0.000 0.435 39 A N -0.927 121.880 122.820 -0.022 0.000 1.908 39 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 39 A C 2.497 180.039 177.584 -0.070 0.000 1.181 39 A CA 2.068 54.060 52.037 -0.074 0.000 0.627 39 A CB -0.951 17.984 19.000 -0.109 0.000 0.818 39 A HN 0.428 nan 8.150 nan 0.000 0.445 40 A N -0.571 122.251 122.820 0.002 0.000 1.855 40 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 40 A C 2.262 179.937 177.584 0.153 0.000 1.191 40 A CA 1.597 53.682 52.037 0.080 0.000 0.613 40 A CB -0.588 18.558 19.000 0.244 0.000 0.829 40 A HN 0.513 nan 8.150 nan 0.000 0.442 41 R N -0.261 120.350 120.500 0.186 0.000 2.122 41 R HA -0.183 4.157 4.340 -0.000 0.000 0.236 41 R C 2.078 178.451 176.300 0.122 0.000 1.129 41 R CA 2.216 58.433 56.100 0.195 0.000 0.925 41 R CB -0.634 29.729 30.300 0.106 0.000 0.850 41 R HN 0.567 nan 8.270 nan 0.000 0.431 42 I N 0.261 120.863 120.570 0.053 0.000 2.143 42 I HA -0.354 3.816 4.170 -0.000 0.000 0.245 42 I C 2.386 178.517 176.117 0.024 0.000 1.068 42 I CA 1.603 62.920 61.300 0.028 0.000 1.326 42 I CB -0.460 37.542 38.000 0.003 0.000 1.028 42 I HN 0.252 nan 8.210 nan 0.000 0.412 43 F N 1.051 120.865 119.950 -0.226 0.000 2.171 43 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 43 F C 2.229 177.853 175.800 -0.293 0.000 1.090 43 F CA 1.471 59.271 58.000 -0.334 0.000 1.293 43 F CB -0.710 37.940 39.000 -0.584 0.000 1.013 43 F HN 0.042 nan 8.300 nan 0.000 0.486 44 Y N 0.070 120.269 120.300 -0.167 0.000 2.337 44 Y HA -0.126 4.424 4.550 -0.000 0.000 0.293 44 Y C 2.243 178.048 175.900 -0.159 0.000 1.123 44 Y CA 0.696 58.654 58.100 -0.237 0.000 1.201 44 Y CB -0.527 37.895 38.460 -0.063 0.000 1.011 44 Y HN -0.008 nan 8.280 nan 0.000 0.545 45 D N 0.375 120.800 120.400 0.041 0.000 2.149 45 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 45 D C 2.220 178.496 176.300 -0.041 0.000 0.990 45 D CA 1.409 55.416 54.000 0.010 0.000 0.839 45 D CB -0.484 40.328 40.800 0.020 0.000 0.948 45 D HN 0.347 nan 8.370 nan 0.000 0.460 46 A N 0.221 122.995 122.820 -0.076 0.000 1.902 46 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 46 A C 2.449 179.951 177.584 -0.136 0.000 1.181 46 A CA 1.221 53.207 52.037 -0.084 0.000 0.623 46 A CB -0.942 18.052 19.000 -0.010 0.000 0.818 46 A HN 0.362 nan 8.150 nan 0.000 0.443 47 C N -0.321 118.825 119.300 -0.257 0.000 2.425 47 C HA -0.065 4.395 4.460 -0.000 0.000 0.277 47 C C 2.738 177.686 174.990 -0.071 0.000 1.280 47 C CA 1.101 59.990 59.018 -0.214 0.000 1.744 47 C CB -0.777 26.800 27.740 -0.271 0.000 1.989 47 C HN 0.502 nan 8.230 nan 0.000 0.491 48 K N 1.102 121.474 120.400 -0.047 0.000 1.985 48 K HA -0.026 4.294 4.320 -0.000 0.000 0.210 48 K C 1.719 178.302 176.600 -0.029 0.000 1.047 48 K CA 1.180 57.455 56.287 -0.020 0.000 0.932 48 K CB -0.747 31.748 32.500 -0.009 0.000 0.716 48 K HN 0.374 nan 8.250 nan 0.000 0.439 49 I N 1.821 122.364 120.570 -0.046 0.000 2.623 49 I HA -0.235 3.935 4.170 -0.000 0.000 0.261 49 I C 2.215 178.298 176.117 -0.057 0.000 1.204 49 I CA 0.827 62.090 61.300 -0.061 0.000 1.444 49 I CB -0.982 36.951 38.000 -0.111 0.000 1.094 49 I HN 0.054 nan 8.210 nan 0.000 0.451 50 I N 0.979 121.522 120.570 -0.045 0.000 2.094 50 I HA -0.262 3.908 4.170 -0.000 0.000 0.234 50 I C 2.596 178.712 176.117 -0.002 0.000 1.063 50 I CA 1.433 62.720 61.300 -0.021 0.000 1.328 50 I CB -1.138 36.854 38.000 -0.014 0.000 1.058 50 I HN 0.329 nan 8.210 nan 0.000 0.400 51 Q N 0.356 120.157 119.800 0.002 0.000 2.197 51 Q HA -0.251 4.089 4.340 -0.000 0.000 0.207 51 Q C 1.965 177.970 176.000 0.008 0.000 0.984 51 Q CA 1.621 57.430 55.803 0.010 0.000 0.869 51 Q CB -0.241 28.504 28.738 0.011 0.000 0.906 51 Q HN 0.591 nan 8.270 nan 0.000 0.426 52 E N 0.697 120.899 120.200 0.003 0.000 2.038 52 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 52 E C 1.974 178.582 176.600 0.014 0.000 1.000 52 E CA 1.093 57.497 56.400 0.006 0.000 0.803 52 E CB 0.069 29.770 29.700 0.002 0.000 0.750 52 E HN 0.221 nan 8.360 nan 0.000 0.448 53 K N -0.032 120.378 120.400 0.017 0.000 2.166 53 K HA 0.050 4.370 4.320 -0.000 0.000 0.201 53 K C 1.293 177.911 176.600 0.029 0.000 1.052 53 K CA 0.579 56.885 56.287 0.031 0.000 0.969 53 K CB -0.100 32.430 32.500 0.050 0.000 0.761 53 K HN 0.052 nan 8.250 nan 0.000 0.459 54 T N -0.525 114.044 114.554 0.025 0.000 2.859 54 T HA 0.452 4.802 4.350 -0.000 0.000 0.281 54 T C 0.749 175.463 174.700 0.022 0.000 1.005 54 T CA -0.617 61.498 62.100 0.026 0.000 1.025 54 T CB 1.628 70.514 68.868 0.030 0.000 0.977 54 T HN 0.231 nan 8.240 nan 0.000 0.458 55 G N 3.176 111.989 108.800 0.022 0.000 3.061 55 G HA2 0.150 4.110 3.960 -0.000 0.000 0.208 55 G HA3 0.150 4.110 3.960 -0.000 0.000 0.208 55 G C 0.335 175.249 174.900 0.024 0.000 1.175 55 G CA -0.073 45.040 45.100 0.020 0.000 0.812 55 G HN 0.619 nan 8.290 nan 0.000 0.523 56 Q N 1.054 120.871 119.800 0.028 0.000 2.215 56 Q HA 0.298 4.638 4.340 -0.000 0.000 0.256 56 Q C -0.272 175.753 176.000 0.042 0.000 0.972 56 Q CA -0.752 55.072 55.803 0.035 0.000 0.889 56 Q CB 1.208 29.968 28.738 0.037 0.000 1.281 56 Q HN 0.414 nan 8.270 nan 0.000 0.456 57 E N 2.156 122.389 120.200 0.055 0.000 2.259 57 E HA 0.122 4.472 4.350 -0.000 0.000 0.281 57 E C -1.911 174.738 176.600 0.081 0.000 1.037 57 E CA -1.881 54.565 56.400 0.076 0.000 0.854 57 E CB 0.684 30.442 29.700 0.098 0.000 1.051 57 E HN 0.218 nan 8.360 nan 0.000 0.409 58 P HA -0.244 nan 4.420 nan 0.000 0.218 58 P C 1.516 178.857 177.300 0.069 0.000 1.152 58 P CA 0.834 63.952 63.100 0.029 0.000 0.857 58 P CB 0.184 31.839 31.700 -0.075 0.000 0.787 59 L N -0.288 120.971 121.223 0.061 0.000 2.127 59 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 59 L C 2.455 179.435 176.870 0.184 0.000 1.089 59 L CA 2.014 56.913 54.840 0.099 0.000 0.757 59 L CB -1.248 40.902 42.059 0.152 0.000 0.899 59 L HN -0.183 nan 8.230 nan 0.000 0.434 60 K N -1.191 119.289 120.400 0.133 0.000 2.031 60 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 60 K C 1.886 178.537 176.600 0.085 0.000 1.049 60 K CA 1.511 57.858 56.287 0.100 0.000 0.939 60 K CB -0.369 32.175 32.500 0.074 0.000 0.717 60 K HN 0.192 nan 8.250 nan 0.000 0.438 61 V N 1.221 121.189 119.914 0.090 0.000 2.568 61 V HA -0.198 3.922 4.120 -0.000 0.000 0.253 61 V C 1.983 178.128 176.094 0.084 0.000 1.072 61 V CA 1.756 64.099 62.300 0.072 0.000 1.084 61 V CB -0.644 31.222 31.823 0.072 0.000 0.676 61 V HN 0.275 nan 8.190 nan 0.000 0.469 62 F N 1.264 121.198 119.950 -0.027 0.000 2.053 62 F HA -0.065 4.462 4.527 -0.000 0.000 0.292 62 F C 2.373 178.117 175.800 -0.093 0.000 1.125 62 F CA 1.896 59.859 58.000 -0.061 0.000 1.193 62 F CB -0.344 38.647 39.000 -0.015 0.000 0.996 62 F HN -0.097 nan 8.300 nan 0.000 0.470 63 K N 0.342 120.712 120.400 -0.050 0.000 2.034 63 K HA -0.280 4.040 4.320 -0.000 0.000 0.214 63 K C 2.162 178.643 176.600 -0.198 0.000 1.051 63 K CA 2.036 58.224 56.287 -0.164 0.000 0.931 63 K CB -0.646 31.857 32.500 0.005 0.000 0.715 63 K HN 0.265 nan 8.250 nan 0.000 0.446 64 Q N -0.158 119.579 119.800 -0.105 0.000 2.050 64 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 64 Q C 1.927 177.853 176.000 -0.124 0.000 0.980 64 Q CA 2.109 57.861 55.803 -0.086 0.000 0.840 64 Q CB -0.559 28.157 28.738 -0.036 0.000 0.898 64 Q HN 0.341 nan 8.270 nan 0.000 0.424 65 A N -0.552 122.179 122.820 -0.149 0.000 1.883 65 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 65 A C 2.317 179.767 177.584 -0.224 0.000 1.186 65 A CA 1.841 53.784 52.037 -0.157 0.000 0.624 65 A CB -1.209 17.699 19.000 -0.153 0.000 0.822 65 A HN 0.317 nan 8.150 nan 0.000 0.444 66 V N -0.222 119.457 119.914 -0.391 0.000 2.515 66 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 66 V C 2.440 178.385 176.094 -0.247 0.000 1.058 66 V CA 2.702 64.754 62.300 -0.414 0.000 1.064 66 V CB -0.331 31.082 31.823 -0.682 0.000 0.675 66 V HN 0.715 nan 8.190 nan 0.000 0.461 67 E N 0.323 120.401 120.200 -0.203 0.000 2.274 67 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 67 E C 1.775 178.327 176.600 -0.081 0.000 0.996 67 E CA 1.077 57.400 56.400 -0.128 0.000 0.840 67 E CB -0.149 29.489 29.700 -0.103 0.000 0.772 67 E HN 0.658 nan 8.360 nan 0.000 0.491 68 N N -0.830 117.826 118.700 -0.073 0.000 2.376 68 N HA -0.032 4.708 4.740 -0.000 0.000 0.177 68 N C 0.102 175.609 175.510 -0.004 0.000 1.024 68 N CA 0.614 53.643 53.050 -0.034 0.000 0.893 68 N CB 0.447 38.916 38.487 -0.030 0.000 0.980 68 N HN -0.006 nan 8.380 nan 0.000 0.439 69 V N 1.111 121.022 119.914 -0.004 0.000 2.838 69 V HA 0.204 4.324 4.120 -0.000 0.000 0.356 69 V C 0.366 176.498 176.094 0.063 0.000 1.302 69 V CA -0.285 62.065 62.300 0.084 0.000 1.495 69 V CB -0.653 31.245 31.823 0.125 0.000 1.505 69 V HN 0.099 nan 8.190 nan 0.000 0.574 70 K N 3.426 123.838 120.400 0.020 0.000 2.687 70 K HA 0.343 4.663 4.320 -0.000 0.000 0.197 70 K C -2.781 173.820 176.600 0.001 0.000 1.049 70 K CA -1.846 54.415 56.287 -0.042 0.000 1.030 70 K CB 1.790 34.241 32.500 -0.081 0.000 1.261 70 K HN 0.184 nan 8.250 nan 0.000 0.565 71 P HA -0.082 nan 4.420 nan 0.000 0.258 71 P C 0.011 177.332 177.300 0.035 0.000 1.172 71 P CA 0.228 63.394 63.100 0.109 0.000 0.762 71 P CB 0.880 32.712 31.700 0.221 0.000 0.764 72 R N 2.583 123.098 120.500 0.026 0.000 2.090 72 R HA 0.087 4.427 4.340 -0.000 0.000 0.228 72 R C 0.663 176.960 176.300 -0.006 0.000 1.110 72 R CA 1.098 57.197 56.100 -0.001 0.000 0.973 72 R CB 0.115 30.412 30.300 -0.005 0.000 0.869 72 R HN 0.498 nan 8.270 nan 0.000 0.440 73 M N -0.727 118.879 119.600 0.009 0.000 2.578 73 M HA 0.190 4.670 4.480 -0.000 0.000 0.276 73 M C -1.744 174.572 176.300 0.027 0.000 1.245 73 M CA -0.679 54.621 55.300 -0.000 0.000 0.871 73 M CB 3.011 35.601 32.600 -0.016 0.000 1.722 73 M HN 0.018 nan 8.290 nan 0.000 0.473 74 E N 0.130 120.342 120.200 0.021 0.000 2.412 74 E HA 0.644 4.994 4.350 -0.000 0.000 0.279 74 E C -1.475 175.149 176.600 0.040 0.000 0.984 74 E CA -1.182 55.247 56.400 0.048 0.000 0.788 74 E CB 1.745 31.495 29.700 0.084 0.000 1.277 74 E HN 0.476 nan 8.360 nan 0.000 0.455 75 V N 0.206 120.156 119.914 0.059 0.000 2.461 75 V HA 0.572 4.692 4.120 -0.000 0.000 0.275 75 V C -0.244 175.906 176.094 0.093 0.000 1.047 75 V CA -0.671 61.674 62.300 0.075 0.000 0.955 75 V CB 0.333 32.204 31.823 0.081 0.000 0.988 75 V HN 0.603 nan 8.190 nan 0.000 0.471 76 R N 3.020 123.589 120.500 0.115 0.000 2.589 76 R HA 0.552 4.892 4.340 -0.000 0.000 0.293 76 R C -0.322 176.079 176.300 0.169 0.000 0.963 76 R CA -0.585 55.601 56.100 0.144 0.000 0.905 76 R CB 1.993 32.399 30.300 0.177 0.000 1.144 76 R HN 0.765 nan 8.270 nan 0.000 0.459 77 S N 2.633 118.413 115.700 0.132 0.000 2.488 77 S HA 0.132 4.602 4.470 -0.000 0.000 0.278 77 S C 0.109 174.763 174.600 0.090 0.000 1.259 77 S CA -0.226 58.035 58.200 0.102 0.000 1.061 77 S CB 0.469 63.705 63.200 0.060 0.000 0.910 77 S HN 0.407 nan 8.310 nan 0.000 0.491 78 R N 2.331 122.873 120.500 0.070 0.000 2.637 78 R HA 0.368 4.708 4.340 -0.000 0.000 0.291 78 R C -0.832 175.352 176.300 -0.192 0.000 0.963 78 R CA -0.871 55.214 56.100 -0.024 0.000 0.901 78 R CB 0.798 31.137 30.300 0.065 0.000 1.160 78 R HN 0.429 nan 8.270 nan 0.000 0.457 79 R N 2.564 122.925 120.500 -0.231 0.000 2.349 79 R HA 0.347 4.687 4.340 -0.000 0.000 0.299 79 R C -0.997 175.078 176.300 -0.375 0.000 1.027 79 R CA -0.428 55.494 56.100 -0.296 0.000 0.958 79 R CB 1.479 31.653 30.300 -0.210 0.000 1.047 79 R HN 0.488 nan 8.270 nan 0.000 0.468 80 V N -1.048 118.581 119.914 -0.474 0.000 2.610 80 V HA 0.438 4.558 4.120 -0.000 0.000 0.288 80 V C 0.600 176.486 176.094 -0.346 0.000 1.055 80 V CA -0.428 61.606 62.300 -0.443 0.000 0.902 80 V CB 1.227 32.675 31.823 -0.625 0.000 1.030 80 V HN 0.867 nan 8.190 nan 0.000 0.448 81 G N 2.169 110.839 108.800 -0.217 0.000 2.176 81 G HA2 0.140 4.100 3.960 -0.000 0.000 0.252 81 G HA3 0.140 4.100 3.960 -0.000 0.000 0.252 81 G C 1.482 176.299 174.900 -0.139 0.000 1.024 81 G CA 0.939 45.952 45.100 -0.145 0.000 0.755 81 G HN 2.703 nan 8.290 nan 0.000 0.507 82 G N -1.465 107.238 108.800 -0.162 0.000 2.284 82 G HA2 0.128 4.088 3.960 -0.000 0.000 0.261 82 G HA3 0.128 4.088 3.960 -0.000 0.000 0.261 82 G C 0.893 175.696 174.900 -0.162 0.000 0.997 82 G CA 1.358 46.377 45.100 -0.136 0.000 0.621 82 G HN 2.360 nan 8.290 nan 0.000 0.534 83 A N 0.225 122.910 122.820 -0.225 0.000 2.362 83 A HA 0.624 4.944 4.320 -0.000 0.000 0.276 83 A C 0.229 177.524 177.584 -0.481 0.000 1.153 83 A CA -0.092 51.781 52.037 -0.273 0.000 0.813 83 A CB 0.416 19.278 19.000 -0.229 0.000 1.081 83 A HN 0.369 nan 8.150 nan 0.000 0.507 84 N N 1.985 120.498 118.700 -0.312 0.000 2.426 84 N HA 0.402 5.142 4.740 -0.000 0.000 0.275 84 N C -1.248 174.154 175.510 -0.180 0.000 1.019 84 N CA 0.072 52.950 53.050 -0.287 0.000 0.941 84 N CB 0.420 38.836 38.487 -0.118 0.000 1.123 84 N HN 0.598 nan 8.380 nan 0.000 0.486 85 Y N 0.365 120.606 120.300 -0.099 0.000 2.496 85 Y HA 0.301 4.851 4.550 -0.000 0.000 0.331 85 Y C 0.783 176.706 175.900 0.037 0.000 1.140 85 Y CA -1.116 56.933 58.100 -0.084 0.000 1.166 85 Y CB 1.483 39.798 38.460 -0.243 0.000 1.249 85 Y HN 0.174 nan 8.280 nan 0.000 0.479 86 Q N 2.242 122.218 119.800 0.293 0.000 2.810 86 Q HA 0.207 4.547 4.340 -0.000 0.000 0.236 86 Q C -0.892 175.260 176.000 0.253 0.000 1.278 86 Q CA -0.346 55.593 55.803 0.227 0.000 1.065 86 Q CB 0.607 29.454 28.738 0.181 0.000 1.364 86 Q HN 0.425 nan 8.270 nan 0.000 0.570 87 V N 4.199 124.274 119.914 0.268 0.000 2.521 87 V HA 0.127 4.247 4.120 -0.000 0.000 0.286 87 V C -1.932 174.248 176.094 0.143 0.000 1.034 87 V CA -1.172 61.282 62.300 0.256 0.000 1.045 87 V CB 0.346 32.370 31.823 0.335 0.000 0.974 87 V HN 0.435 nan 8.190 nan 0.000 0.480 88 P HA 0.518 nan 4.420 nan 0.000 0.286 88 P C -0.633 176.649 177.300 -0.030 0.000 1.269 88 P CA -0.383 62.731 63.100 0.023 0.000 0.787 88 P CB 1.282 32.984 31.700 0.004 0.000 0.920 89 M N -0.625 118.939 119.600 -0.060 0.000 3.644 89 M HA 0.546 5.026 4.480 -0.000 0.000 0.311 89 M C -0.673 175.558 176.300 -0.115 0.000 1.411 89 M CA -1.107 54.118 55.300 -0.125 0.000 0.878 89 M CB 0.907 33.357 32.600 -0.251 0.000 1.848 89 M HN -0.041 nan 8.290 nan 0.000 0.502 90 E N 0.598 120.708 120.200 -0.150 0.000 2.425 90 E HA 0.452 4.802 4.350 -0.000 0.000 0.258 90 E C -1.598 174.941 176.600 -0.102 0.000 1.151 90 E CA 0.042 56.373 56.400 -0.115 0.000 0.958 90 E CB 1.014 30.640 29.700 -0.124 0.000 0.968 90 E HN 0.475 nan 8.360 nan 0.000 0.451 91 V N 2.852 122.724 119.914 -0.071 0.000 2.443 91 V HA 0.197 4.317 4.120 -0.000 0.000 0.293 91 V C -0.180 175.879 176.094 -0.058 0.000 1.021 91 V CA -0.732 61.534 62.300 -0.058 0.000 0.848 91 V CB 1.702 33.503 31.823 -0.037 0.000 0.998 91 V HN 0.712 nan 8.190 nan 0.000 0.424 92 S N 7.340 123.007 115.700 -0.056 0.000 2.558 92 S HA 0.124 4.594 4.470 -0.000 0.000 0.288 92 S C -0.802 173.767 174.600 -0.052 0.000 1.318 92 S CA -0.592 57.580 58.200 -0.048 0.000 1.056 92 S CB 0.966 64.145 63.200 -0.035 0.000 0.853 92 S HN 0.688 nan 8.310 nan 0.000 0.505 93 P HA -0.154 nan 4.420 nan 0.000 0.215 93 P C 0.950 178.216 177.300 -0.058 0.000 1.153 93 P CA 1.309 64.379 63.100 -0.051 0.000 0.853 93 P CB 0.033 31.710 31.700 -0.039 0.000 0.788 94 R N -0.297 120.175 120.500 -0.047 0.000 2.152 94 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 94 R C 2.702 178.963 176.300 -0.065 0.000 1.117 94 R CA 1.189 57.261 56.100 -0.047 0.000 0.981 94 R CB -0.562 29.719 30.300 -0.031 0.000 0.870 94 R HN 0.191 nan 8.270 nan 0.000 0.451 95 R N 1.080 121.538 120.500 -0.071 0.000 2.080 95 R HA -0.055 4.285 4.340 -0.000 0.000 0.222 95 R C 2.035 178.247 176.300 -0.147 0.000 1.107 95 R CA 0.959 57.003 56.100 -0.094 0.000 0.980 95 R CB 0.105 30.363 30.300 -0.070 0.000 0.879 95 R HN 0.223 nan 8.270 nan 0.000 0.439 96 Q N 0.459 120.180 119.800 -0.131 0.000 2.062 96 Q HA -0.338 4.002 4.340 -0.000 0.000 0.209 96 Q C 2.090 177.968 176.000 -0.203 0.000 0.996 96 Q CA 2.276 57.982 55.803 -0.162 0.000 0.859 96 Q CB -0.288 28.385 28.738 -0.109 0.000 0.920 96 Q HN 0.350 nan 8.270 nan 0.000 0.415 97 Q N 0.806 120.515 119.800 -0.152 0.000 1.978 97 Q HA -0.245 4.095 4.340 -0.000 0.000 0.211 97 Q C 2.143 178.031 176.000 -0.187 0.000 1.013 97 Q CA 2.784 58.499 55.803 -0.147 0.000 0.869 97 Q CB -0.359 28.322 28.738 -0.096 0.000 0.953 97 Q HN 0.344 nan 8.270 nan 0.000 0.415 98 S N 0.384 115.981 115.700 -0.171 0.000 2.359 98 S HA -0.214 4.256 4.470 -0.000 0.000 0.223 98 S C 1.967 176.386 174.600 -0.302 0.000 1.039 98 S CA 1.680 59.774 58.200 -0.176 0.000 1.042 98 S CB -0.716 62.403 63.200 -0.135 0.000 0.915 98 S HN 0.396 nan 8.310 nan 0.000 0.439 99 L N 1.434 122.381 121.223 -0.461 0.000 1.989 99 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 99 L C 2.943 179.148 176.870 -1.108 0.000 1.071 99 L CA 1.346 55.623 54.840 -0.938 0.000 0.749 99 L CB -1.081 40.282 42.059 -1.159 0.000 0.890 99 L HN 0.367 nan 8.230 nan 0.000 0.431 100 A N 0.706 123.092 122.820 -0.723 0.000 1.852 100 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 100 A C 2.228 179.667 177.584 -0.242 0.000 1.215 100 A CA 2.176 53.974 52.037 -0.398 0.000 0.641 100 A CB -1.171 17.671 19.000 -0.265 0.000 0.838 100 A HN 0.375 nan 8.150 nan 0.000 0.450 101 L N -1.006 120.094 121.223 -0.205 0.000 2.089 101 L HA -0.286 4.054 4.340 -0.000 0.000 0.213 101 L C 2.813 179.724 176.870 0.069 0.000 1.079 101 L CA 2.169 56.971 54.840 -0.063 0.000 0.758 101 L CB -0.591 41.477 42.059 0.015 0.000 0.891 101 L HN 0.508 nan 8.230 nan 0.000 0.433 102 R N -0.468 120.002 120.500 -0.049 0.000 2.062 102 R HA -0.182 4.158 4.340 -0.000 0.000 0.231 102 R C 2.239 178.644 176.300 0.174 0.000 1.136 102 R CA 1.704 57.819 56.100 0.024 0.000 0.948 102 R CB -0.267 29.983 30.300 -0.084 0.000 0.845 102 R HN 0.323 nan 8.270 nan 0.000 0.430 103 W N 0.981 122.301 121.300 0.033 0.000 2.392 103 W HA -0.137 4.523 4.660 -0.000 0.000 0.279 103 W C 1.894 178.433 176.519 0.035 0.000 1.225 103 W CA 0.206 57.564 57.345 0.023 0.000 1.233 103 W CB -0.695 28.765 29.460 -0.000 0.000 1.122 103 W HN 0.179 nan 8.180 nan 0.000 0.561 104 L N -0.227 121.145 121.223 0.249 0.000 1.955 104 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 104 L C 2.358 179.371 176.870 0.238 0.000 1.072 104 L CA 1.665 56.617 54.840 0.186 0.000 0.755 104 L CB -1.839 40.273 42.059 0.089 0.000 0.888 104 L HN -0.135 nan 8.230 nan 0.000 0.432 105 V N -0.193 119.898 119.914 0.295 0.000 2.219 105 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 105 V C 2.651 178.837 176.094 0.154 0.000 1.053 105 V CA 1.724 64.150 62.300 0.209 0.000 1.009 105 V CB -0.949 30.960 31.823 0.143 0.000 0.636 105 V HN 0.487 nan 8.190 nan 0.000 0.445 106 Q N 0.269 120.168 119.800 0.165 0.000 2.045 106 Q HA -0.365 3.975 4.340 -0.000 0.000 0.215 106 Q C 2.382 178.445 176.000 0.105 0.000 1.026 106 Q CA 2.753 58.641 55.803 0.142 0.000 0.885 106 Q CB -1.012 27.850 28.738 0.206 0.000 0.984 106 Q HN 0.709 nan 8.270 nan 0.000 0.414 107 A N 0.499 123.387 122.820 0.113 0.000 2.015 107 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 107 A C 2.294 179.925 177.584 0.079 0.000 1.163 107 A CA 1.624 53.704 52.037 0.072 0.000 0.646 107 A CB -0.488 18.549 19.000 0.062 0.000 0.806 107 A HN 0.428 nan 8.150 nan 0.000 0.448 108 A N 0.589 123.474 122.820 0.108 0.000 1.873 108 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 108 A C 1.841 179.477 177.584 0.087 0.000 1.186 108 A CA 1.532 53.636 52.037 0.112 0.000 0.616 108 A CB -0.567 18.521 19.000 0.148 0.000 0.823 108 A HN 0.508 nan 8.150 nan 0.000 0.442 109 N N -0.129 118.617 118.700 0.077 0.000 2.443 109 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 109 N C 1.557 177.094 175.510 0.046 0.000 1.037 109 N CA 0.768 53.852 53.050 0.057 0.000 0.896 109 N CB -0.199 38.318 38.487 0.050 0.000 0.959 109 N HN 0.462 nan 8.380 nan 0.000 0.442 110 Q N 0.555 120.382 119.800 0.045 0.000 2.311 110 Q HA 0.071 4.411 4.340 -0.000 0.000 0.203 110 Q C 0.390 176.406 176.000 0.028 0.000 0.954 110 Q CA 0.321 56.142 55.803 0.030 0.000 0.885 110 Q CB 0.181 28.932 28.738 0.021 0.000 0.963 110 Q HN 0.380 nan 8.270 nan 0.000 0.471 111 R N 1.292 121.816 120.500 0.040 0.000 2.734 111 R HA -0.031 4.309 4.340 -0.000 0.000 0.266 111 R C -1.246 175.073 176.300 0.031 0.000 1.044 111 R CA -0.788 55.334 56.100 0.037 0.000 1.128 111 R CB 0.082 30.418 30.300 0.060 0.000 1.010 111 R HN 0.040 nan 8.270 nan 0.000 0.461 112 P HA -0.112 nan 4.420 nan 0.000 0.218 112 P C -0.433 176.882 177.300 0.026 0.000 1.152 112 P CA 0.989 64.099 63.100 0.017 0.000 0.826 112 P CB 0.061 31.764 31.700 0.005 0.000 0.790 113 E N 0.992 121.214 120.200 0.036 0.000 2.485 113 E HA -0.091 4.259 4.350 -0.000 0.000 0.266 113 E C 1.185 177.815 176.600 0.050 0.000 1.137 113 E CA 0.362 56.792 56.400 0.051 0.000 1.010 113 E CB 0.627 30.381 29.700 0.090 0.000 0.986 113 E HN 0.217 nan 8.360 nan 0.000 0.460 114 R N 0.223 120.752 120.500 0.049 0.000 2.041 114 R HA 0.066 4.406 4.340 -0.000 0.000 0.221 114 R C 0.526 176.850 176.300 0.040 0.000 1.196 114 R CA 0.261 56.385 56.100 0.039 0.000 0.969 114 R CB -0.148 30.172 30.300 0.032 0.000 0.858 114 R HN 0.338 nan 8.270 nan 0.000 0.444 115 R N 1.616 122.142 120.500 0.043 0.000 2.316 115 R HA 0.193 4.533 4.340 -0.000 0.000 0.314 115 R C 0.771 177.097 176.300 0.044 0.000 1.069 115 R CA 0.138 56.260 56.100 0.037 0.000 0.959 115 R CB 0.516 30.835 30.300 0.032 0.000 0.987 115 R HN 0.309 nan 8.270 nan 0.000 0.446 116 A N 3.315 126.158 122.820 0.038 0.000 1.978 116 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 116 A C 2.110 179.723 177.584 0.048 0.000 1.170 116 A CA 1.914 53.978 52.037 0.044 0.000 0.636 116 A CB -0.369 18.648 19.000 0.029 0.000 0.810 116 A HN 0.808 nan 8.150 nan 0.000 0.448 117 A N -0.044 122.797 122.820 0.034 0.000 1.933 117 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 117 A C 2.339 179.927 177.584 0.006 0.000 1.175 117 A CA 2.103 54.156 52.037 0.026 0.000 0.628 117 A CB -1.206 17.803 19.000 0.014 0.000 0.814 117 A HN 1.262 nan 8.150 nan 0.000 0.444 118 V N -1.572 118.346 119.914 0.007 0.000 2.626 118 V HA -0.191 3.929 4.120 -0.000 0.000 0.252 118 V C 2.129 178.232 176.094 0.014 0.000 1.067 118 V CA 1.921 64.196 62.300 -0.042 0.000 1.081 118 V CB -0.839 31.018 31.823 0.056 0.000 0.686 118 V HN 0.561 nan 8.190 nan 0.000 0.468 119 R N 0.388 120.953 120.500 0.109 0.000 2.055 119 R HA 0.178 4.518 4.340 -0.000 0.000 0.228 119 R C 2.444 178.831 176.300 0.145 0.000 1.143 119 R CA 1.838 58.037 56.100 0.166 0.000 0.945 119 R CB -0.533 29.843 30.300 0.127 0.000 0.841 119 R HN 0.447 nan 8.270 nan 0.000 0.429 120 I N 1.337 121.988 120.570 0.135 0.000 2.423 120 I HA -0.277 3.893 4.170 -0.000 0.000 0.254 120 I C 2.580 178.805 176.117 0.179 0.000 1.151 120 I CA 1.120 62.542 61.300 0.205 0.000 1.421 120 I CB -0.502 37.646 38.000 0.247 0.000 1.079 120 I HN 0.234 nan 8.210 nan 0.000 0.431 121 A N 0.600 123.456 122.820 0.060 0.000 1.832 121 A HA -0.228 4.092 4.320 -0.000 0.000 0.214 121 A C 2.070 179.650 177.584 -0.006 0.000 1.200 121 A CA 1.644 53.667 52.037 -0.024 0.000 0.610 121 A CB -1.115 17.777 19.000 -0.180 0.000 0.842 121 A HN 0.397 nan 8.150 nan 0.000 0.444 122 H N -1.080 118.032 119.070 0.070 0.000 2.319 122 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 122 H C 2.237 177.598 175.328 0.055 0.000 1.092 122 H CA 1.724 57.804 56.048 0.053 0.000 1.302 122 H CB 0.005 29.794 29.762 0.044 0.000 1.373 122 H HN 0.589 nan 8.280 nan 0.000 0.497 123 E N 1.129 121.447 120.200 0.197 0.000 2.021 123 E HA -0.189 4.161 4.350 -0.000 0.000 0.200 123 E C 2.142 178.800 176.600 0.096 0.000 1.015 123 E CA 1.204 57.684 56.400 0.134 0.000 0.824 123 E CB -0.534 29.250 29.700 0.139 0.000 0.762 123 E HN 0.379 nan 8.360 nan 0.000 0.454 124 L N -0.311 120.972 121.223 0.100 0.000 2.137 124 L HA -0.289 4.051 4.340 -0.000 0.000 0.213 124 L C 2.571 179.468 176.870 0.045 0.000 1.085 124 L CA 1.569 56.442 54.840 0.055 0.000 0.760 124 L CB -0.334 41.792 42.059 0.113 0.000 0.893 124 L HN 0.344 nan 8.230 nan 0.000 0.434 125 M N -0.996 118.646 119.600 0.071 0.000 2.073 125 M HA -0.188 4.292 4.480 -0.000 0.000 0.259 125 M C 1.714 178.044 176.300 0.051 0.000 1.079 125 M CA 1.682 57.020 55.300 0.064 0.000 1.131 125 M CB -0.558 32.098 32.600 0.094 0.000 1.316 125 M HN 0.065 nan 8.290 nan 0.000 0.415 126 D N 0.768 121.207 120.400 0.064 0.000 2.311 126 D HA -0.092 4.548 4.640 -0.000 0.000 0.212 126 D C 1.678 177.992 176.300 0.023 0.000 0.972 126 D CA 1.251 55.276 54.000 0.042 0.000 0.887 126 D CB -0.170 40.657 40.800 0.045 0.000 0.915 126 D HN 0.377 nan 8.370 nan 0.000 0.497 127 A N 0.682 123.513 122.820 0.017 0.000 1.862 127 A HA 0.256 4.576 4.320 -0.000 0.000 0.211 127 A C 2.258 179.832 177.584 -0.016 0.000 1.220 127 A CA 1.218 53.253 52.037 -0.004 0.000 0.616 127 A CB -0.844 18.142 19.000 -0.022 0.000 0.878 127 A HN 0.179 nan 8.150 nan 0.000 0.453 128 A N -0.345 122.462 122.820 -0.022 0.000 2.032 128 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 128 A C 2.033 179.613 177.584 -0.007 0.000 1.165 128 A CA 1.927 53.950 52.037 -0.022 0.000 0.645 128 A CB -0.456 18.536 19.000 -0.014 0.000 0.807 128 A HN 0.627 nan 8.150 nan 0.000 0.453 129 E N -1.566 118.636 120.200 0.003 0.000 2.033 129 E HA 0.098 4.448 4.350 -0.000 0.000 0.189 129 E C 1.562 178.163 176.600 0.001 0.000 0.979 129 E CA 1.551 57.955 56.400 0.007 0.000 0.802 129 E CB -0.068 29.642 29.700 0.015 0.000 0.763 129 E HN 0.630 nan 8.360 nan 0.000 0.449 130 G N 0.920 109.721 108.800 0.001 0.000 2.699 130 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.198 130 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.198 130 G C 1.212 176.111 174.900 -0.001 0.000 1.033 130 G CA 0.365 45.464 45.100 -0.002 0.000 0.728 130 G HN 0.244 nan 8.290 nan 0.000 0.484 131 K N 1.311 121.712 120.400 0.001 0.000 2.218 131 K HA 0.033 4.353 4.320 -0.000 0.000 0.205 131 K C 1.663 178.262 176.600 -0.001 0.000 1.046 131 K CA 0.949 57.235 56.287 -0.001 0.000 0.933 131 K CB -0.600 31.900 32.500 0.001 0.000 0.728 131 K HN 0.548 nan 8.250 nan 0.000 0.454 132 G N -0.646 108.157 108.800 0.006 0.000 2.474 132 G HA2 0.026 3.986 3.960 -0.000 0.000 0.233 132 G HA3 0.026 3.986 3.960 -0.000 0.000 0.233 132 G C 0.868 175.769 174.900 0.001 0.000 1.278 132 G CA 0.040 45.147 45.100 0.011 0.000 0.861 132 G HN 0.350 nan 8.290 nan 0.000 0.567 133 G N 0.911 109.711 108.800 0.001 0.000 2.484 133 G HA2 0.114 4.074 3.960 -0.000 0.000 0.218 133 G HA3 0.114 4.074 3.960 -0.000 0.000 0.218 133 G C 1.878 176.762 174.900 -0.027 0.000 1.130 133 G CA 1.395 46.485 45.100 -0.017 0.000 0.784 133 G HN 0.955 nan 8.290 nan 0.000 0.543 134 A N 0.451 123.276 122.820 0.008 0.000 1.940 134 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 134 A C 2.546 180.139 177.584 0.014 0.000 1.176 134 A CA 1.926 53.983 52.037 0.034 0.000 0.631 134 A CB -0.474 18.581 19.000 0.091 0.000 0.814 134 A HN 0.295 nan 8.150 nan 0.000 0.446 135 V N -0.269 119.651 119.914 0.010 0.000 2.453 135 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 135 V C 2.218 178.288 176.094 -0.041 0.000 1.048 135 V CA 2.053 64.357 62.300 0.006 0.000 1.049 135 V CB -0.780 31.047 31.823 0.005 0.000 0.672 135 V HN 0.499 nan 8.190 nan 0.000 0.457 136 K N 0.506 120.871 120.400 -0.058 0.000 2.211 136 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 136 K C 2.124 178.642 176.600 -0.136 0.000 1.047 136 K CA 1.306 57.547 56.287 -0.078 0.000 0.935 136 K CB -0.165 32.296 32.500 -0.066 0.000 0.728 136 K HN 0.517 nan 8.250 nan 0.000 0.452 137 K N 0.589 120.863 120.400 -0.210 0.000 2.076 137 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 137 K C 2.088 178.409 176.600 -0.465 0.000 1.051 137 K CA 0.806 56.852 56.287 -0.402 0.000 0.949 137 K CB 0.006 32.136 32.500 -0.616 0.000 0.726 137 K HN 0.015 nan 8.250 nan 0.000 0.443 138 K N 1.902 122.122 120.400 -0.299 0.000 2.148 138 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 138 K C 1.671 178.254 176.600 -0.028 0.000 1.050 138 K CA 1.251 57.506 56.287 -0.054 0.000 0.942 138 K CB 0.161 32.797 32.500 0.227 0.000 0.724 138 K HN 0.157 nan 8.250 nan 0.000 0.446 139 E N 0.585 120.754 120.200 -0.051 0.000 2.110 139 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 139 E C 1.630 178.200 176.600 -0.050 0.000 0.988 139 E CA 1.471 57.848 56.400 -0.037 0.000 0.804 139 E CB -0.046 29.630 29.700 -0.039 0.000 0.745 139 E HN 0.349 nan 8.360 nan 0.000 0.458 140 D N 0.087 120.435 120.400 -0.088 0.000 2.097 140 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 140 D C 1.943 178.205 176.300 -0.064 0.000 0.984 140 D CA 0.805 54.755 54.000 -0.083 0.000 0.826 140 D CB 0.088 40.818 40.800 -0.117 0.000 0.973 140 D HN -0.073 nan 8.370 nan 0.000 0.460 141 V N 0.682 120.549 119.914 -0.079 0.000 2.392 141 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 141 V C 2.277 178.379 176.094 0.013 0.000 1.059 141 V CA 1.919 64.207 62.300 -0.019 0.000 1.051 141 V CB -0.534 31.311 31.823 0.036 0.000 0.658 141 V HN 0.286 nan 8.190 nan 0.000 0.455 142 E N -0.421 119.786 120.200 0.011 0.000 2.152 142 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 142 E C 2.508 179.105 176.600 -0.004 0.000 0.983 142 E CA 0.708 57.114 56.400 0.010 0.000 0.818 142 E CB -0.107 29.600 29.700 0.011 0.000 0.758 142 E HN 0.555 nan 8.360 nan 0.000 0.467 143 R N 0.309 120.801 120.500 -0.013 0.000 2.070 143 R HA -0.100 4.240 4.340 -0.000 0.000 0.233 143 R C 2.447 178.739 176.300 -0.013 0.000 1.137 143 R CA 1.365 57.455 56.100 -0.017 0.000 0.945 143 R CB -0.251 30.036 30.300 -0.023 0.000 0.845 143 R HN 0.193 nan 8.270 nan 0.000 0.430 144 M N 0.257 119.852 119.600 -0.008 0.000 2.143 144 M HA -0.202 4.278 4.480 -0.000 0.000 0.258 144 M C 2.431 178.736 176.300 0.008 0.000 1.071 144 M CA 1.796 57.098 55.300 0.002 0.000 1.088 144 M CB -0.838 31.767 32.600 0.009 0.000 1.360 144 M HN 0.255 nan 8.290 nan 0.000 0.404 145 A N -0.246 122.578 122.820 0.007 0.000 1.854 145 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 145 A C 2.096 179.673 177.584 -0.012 0.000 1.192 145 A CA 1.294 53.335 52.037 0.005 0.000 0.611 145 A CB -0.553 18.450 19.000 0.005 0.000 0.832 145 A HN 0.336 nan 8.150 nan 0.000 0.442 146 E N 0.207 120.397 120.200 -0.017 0.000 2.130 146 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 146 E C 2.293 178.871 176.600 -0.037 0.000 0.998 146 E CA 1.256 57.639 56.400 -0.028 0.000 0.806 146 E CB -0.649 29.036 29.700 -0.025 0.000 0.738 146 E HN 0.523 nan 8.360 nan 0.000 0.459 147 A N 1.774 124.576 122.820 -0.031 0.000 1.834 147 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 147 A C 1.628 179.175 177.584 -0.062 0.000 1.203 147 A CA 1.815 53.828 52.037 -0.040 0.000 0.621 147 A CB -0.772 18.213 19.000 -0.025 0.000 0.841 147 A HN 0.208 nan 8.150 nan 0.000 0.446 148 N N -0.198 118.477 118.700 -0.042 0.000 2.535 148 N HA 0.004 4.744 4.740 -0.000 0.000 0.203 148 N C 1.089 176.547 175.510 -0.086 0.000 1.301 148 N CA 0.316 53.331 53.050 -0.059 0.000 0.859 148 N CB -0.462 38.051 38.487 0.044 0.000 1.055 148 N HN 0.596 nan 8.380 nan 0.000 0.457 149 R N 0.587 121.031 120.500 -0.093 0.000 2.293 149 R HA -0.040 4.300 4.340 -0.000 0.000 0.219 149 R C 1.559 177.768 176.300 -0.152 0.000 1.091 149 R CA 0.885 56.928 56.100 -0.096 0.000 1.004 149 R CB 0.009 30.264 30.300 -0.076 0.000 0.865 149 R HN 0.234 nan 8.270 nan 0.000 0.469 150 A N 0.244 122.927 122.820 -0.228 0.000 1.902 150 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 150 A C 0.998 178.371 177.584 -0.352 0.000 1.181 150 A CA 0.921 52.785 52.037 -0.287 0.000 0.623 150 A CB -0.484 18.273 19.000 -0.406 0.000 0.818 150 A HN 0.435 nan 8.150 nan 0.000 0.443 151 Y N 0.215 120.322 120.300 -0.322 0.000 2.473 151 Y HA 0.335 4.885 4.550 -0.000 0.000 0.329 151 Y C 2.112 177.517 175.900 -0.825 0.000 1.207 151 Y CA -0.550 57.147 58.100 -0.671 0.000 1.266 151 Y CB -1.172 37.156 38.460 -0.221 0.000 1.091 151 Y HN 0.345 nan 8.280 nan 0.000 0.501 152 A N -0.566 121.956 122.820 -0.498 0.000 2.168 152 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 152 A C 1.981 179.394 177.584 -0.285 0.000 1.152 152 A CA 0.922 52.796 52.037 -0.272 0.000 0.716 152 A CB -0.858 18.052 19.000 -0.150 0.000 0.794 152 A HN 0.682 nan 8.150 nan 0.000 0.465 153 H N -1.869 117.087 119.070 -0.191 0.000 2.457 153 H HA -0.179 4.377 4.556 -0.000 0.000 0.297 153 H C 0.419 175.674 175.328 -0.122 0.000 1.092 153 H CA 1.365 57.278 56.048 -0.226 0.000 1.309 153 H CB -0.650 28.895 29.762 -0.362 0.000 1.382 153 H HN 0.727 nan 8.280 nan 0.000 0.535 154 Y N 1.423 121.845 120.300 0.203 0.000 2.775 154 Y HA 0.263 4.813 4.550 -0.000 0.000 0.349 154 Y C 1.866 177.954 175.900 0.314 0.000 1.094 154 Y CA -0.638 57.641 58.100 0.298 0.000 1.467 154 Y CB -0.046 38.618 38.460 0.341 0.000 1.272 154 Y HN -0.007 nan 8.280 nan 0.000 0.515 155 R N 0.967 121.600 120.500 0.220 0.000 2.117 155 R HA -0.185 4.155 4.340 -0.000 0.000 0.243 155 R C 0.671 176.899 176.300 -0.119 0.000 1.143 155 R CA 1.215 57.327 56.100 0.021 0.000 0.968 155 R CB -0.285 29.999 30.300 -0.025 0.000 0.863 155 R HN 0.639 nan 8.270 nan 0.000 0.444 156 W N 0.000 121.357 121.300 0.095 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.388 57.345 0.072 0.000 1.226 156 W CB 0.000 29.503 29.460 0.072 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535