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 1f7t_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIYGIGLDIT ELKRIASMAG RQKRFAERIL TRSELDQYYE LSEKRKNEFL DATA SEQUENCE AGRFAAKEAF SKAFGTGIGR QLSFQDIEIR KDQNGKPYII CTKLSPAAVH DATA SEQUENCE VSITHTKEYA AAQVVIERL 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.938 174.900 0.064 0.000 0.946 1 G CA 0.000 45.125 45.100 0.042 0.000 0.502 2 I N 1.251 121.851 120.570 0.050 0.000 2.371 2 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 2 I C 0.911 177.069 176.117 0.068 0.000 1.028 2 I CA -0.383 60.955 61.300 0.063 0.000 1.345 2 I CB 1.397 39.413 38.000 0.026 0.000 1.407 2 I HN 0.636 nan 8.210 nan 0.000 0.501 3 Y N 6.560 126.853 120.300 -0.012 0.000 2.201 3 Y HA 0.296 4.846 4.550 -0.000 0.000 0.292 3 Y C 1.043 176.909 175.900 -0.057 0.000 1.119 3 Y CA 0.785 58.862 58.100 -0.039 0.000 1.127 3 Y CB 0.364 38.797 38.460 -0.044 0.000 1.019 3 Y HN 0.492 nan 8.280 nan 0.000 0.514 4 G N -0.042 108.727 108.800 -0.051 0.000 2.646 4 G HA2 0.502 4.462 3.960 -0.000 0.000 0.291 4 G HA3 0.502 4.462 3.960 -0.000 0.000 0.291 4 G C -1.871 173.008 174.900 -0.034 0.000 1.445 4 G CA -0.360 44.655 45.100 -0.142 0.000 0.814 4 G HN 0.399 nan 8.290 nan 0.000 0.495 5 I N -1.935 118.602 120.570 -0.055 0.000 2.934 5 I HA 0.998 5.168 4.170 -0.000 0.000 0.306 5 I C -0.097 176.001 176.117 -0.031 0.000 1.110 5 I CA -1.374 59.913 61.300 -0.021 0.000 1.019 5 I CB 2.622 40.611 38.000 -0.017 0.000 1.227 5 I HN 0.953 nan 8.210 nan 0.000 0.434 6 G N 3.536 112.329 108.800 -0.011 0.000 2.746 6 G HA2 0.625 4.585 3.960 -0.000 0.000 0.297 6 G HA3 0.625 4.585 3.960 -0.000 0.000 0.297 6 G C -2.299 172.604 174.900 0.006 0.000 1.426 6 G CA -0.581 44.512 45.100 -0.012 0.000 0.989 6 G HN 0.685 nan 8.290 nan 0.000 0.520 7 L N 1.250 122.474 121.223 0.003 0.000 2.401 7 L HA 0.869 5.209 4.340 -0.000 0.000 0.266 7 L C -1.436 175.442 176.870 0.013 0.000 0.991 7 L CA -0.663 54.182 54.840 0.008 0.000 0.818 7 L CB 2.423 44.481 42.059 -0.001 0.000 1.321 7 L HN 0.595 nan 8.230 nan 0.000 0.413 8 D N 4.454 124.867 120.400 0.021 0.000 2.947 8 D HA 0.427 5.067 4.640 -0.000 0.000 0.224 8 D C -1.628 174.700 176.300 0.047 0.000 1.230 8 D CA -0.242 53.782 54.000 0.041 0.000 0.871 8 D CB 2.136 42.967 40.800 0.051 0.000 1.671 8 D HN 0.563 nan 8.370 nan 0.000 0.507 9 I N 1.888 122.495 120.570 0.062 0.000 2.498 9 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 9 I C -0.378 175.828 176.117 0.147 0.000 1.032 9 I CA -0.482 60.856 61.300 0.063 0.000 1.073 9 I CB 2.385 40.370 38.000 -0.026 0.000 1.251 9 I HN 0.177 nan 8.210 nan 0.000 0.426 10 T N 4.425 119.102 114.554 0.205 0.000 2.848 10 T HA 0.196 4.546 4.350 -0.000 0.000 0.285 10 T C -0.543 174.312 174.700 0.259 0.000 0.995 10 T CA -0.547 61.694 62.100 0.235 0.000 0.970 10 T CB 1.749 70.776 68.868 0.264 0.000 0.976 10 T HN 0.559 nan 8.240 nan 0.000 0.441 11 E N 3.184 123.508 120.200 0.207 0.000 2.257 11 E HA 0.132 4.481 4.350 -0.000 0.000 0.278 11 E C 0.543 177.106 176.600 -0.061 0.000 1.049 11 E CA -0.549 55.885 56.400 0.057 0.000 0.876 11 E CB 0.543 30.273 29.700 0.051 0.000 1.035 11 E HN 0.380 nan 8.360 nan 0.000 0.419 12 L N 5.532 126.684 121.223 -0.118 0.000 2.043 12 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 12 L C 2.747 179.556 176.870 -0.102 0.000 1.075 12 L CA 2.812 57.604 54.840 -0.080 0.000 0.752 12 L CB -0.892 41.128 42.059 -0.065 0.000 0.891 12 L HN 0.738 nan 8.230 nan 0.000 0.432 13 K N -0.433 119.891 120.400 -0.128 0.000 2.147 13 K HA -0.187 4.133 4.320 -0.000 0.000 0.205 13 K C 2.318 178.848 176.600 -0.117 0.000 1.049 13 K CA 1.782 58.002 56.287 -0.111 0.000 0.936 13 K CB -0.892 31.544 32.500 -0.108 0.000 0.722 13 K HN 0.401 nan 8.250 nan 0.000 0.446 14 R N -0.400 120.029 120.500 -0.119 0.000 2.090 14 R HA 0.032 4.372 4.340 -0.000 0.000 0.228 14 R C 2.157 178.316 176.300 -0.235 0.000 1.110 14 R CA 1.078 57.094 56.100 -0.140 0.000 0.973 14 R CB -0.191 30.051 30.300 -0.097 0.000 0.869 14 R HN 0.364 nan 8.270 nan 0.000 0.440 15 I N 0.989 121.414 120.570 -0.243 0.000 2.179 15 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 15 I C 2.454 178.380 176.117 -0.320 0.000 1.088 15 I CA 1.559 62.659 61.300 -0.334 0.000 1.357 15 I CB -1.433 36.454 38.000 -0.188 0.000 1.051 15 I HN 0.242 nan 8.210 nan 0.000 0.409 16 A N 0.180 122.890 122.820 -0.183 0.000 1.933 16 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 16 A C 2.580 180.059 177.584 -0.174 0.000 1.175 16 A CA 2.101 54.056 52.037 -0.138 0.000 0.628 16 A CB -0.681 18.270 19.000 -0.083 0.000 0.814 16 A HN 0.437 nan 8.150 nan 0.000 0.444 17 S N -0.382 115.204 115.700 -0.189 0.000 2.355 17 S HA -0.134 4.336 4.470 -0.000 0.000 0.222 17 S C 2.042 176.497 174.600 -0.241 0.000 1.031 17 S CA 1.730 59.826 58.200 -0.172 0.000 0.993 17 S CB -0.392 62.724 63.200 -0.140 0.000 0.859 17 S HN 0.590 nan 8.310 nan 0.000 0.453 18 M N 1.151 120.516 119.600 -0.391 0.000 2.117 18 M HA -0.082 4.397 4.480 -0.000 0.000 0.262 18 M C 2.499 178.425 176.300 -0.623 0.000 1.065 18 M CA 1.411 56.377 55.300 -0.556 0.000 1.114 18 M CB -0.619 31.441 32.600 -0.900 0.000 1.361 18 M HN 0.392 nan 8.290 nan 0.000 0.408 19 A N 0.399 122.821 122.820 -0.662 0.000 1.972 19 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 19 A C 2.311 179.830 177.584 -0.108 0.000 1.169 19 A CA 1.873 53.721 52.037 -0.314 0.000 0.635 19 A CB -1.235 17.688 19.000 -0.128 0.000 0.810 19 A HN 0.563 nan 8.150 nan 0.000 0.446 20 G N -0.810 107.916 108.800 -0.123 0.000 2.426 20 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.214 20 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.214 20 G C 1.666 176.537 174.900 -0.049 0.000 1.156 20 G CA 0.905 45.970 45.100 -0.058 0.000 0.802 20 G HN 0.506 nan 8.290 nan 0.000 0.534 21 R N 0.311 120.763 120.500 -0.080 0.000 2.119 21 R HA 0.169 4.509 4.340 -0.000 0.000 0.222 21 R C 1.215 177.501 176.300 -0.024 0.000 1.088 21 R CA 0.417 56.486 56.100 -0.052 0.000 0.984 21 R CB -0.282 29.978 30.300 -0.067 0.000 0.884 21 R HN 0.351 nan 8.270 nan 0.000 0.447 22 Q N 0.712 120.494 119.800 -0.029 0.000 2.214 22 Q HA 0.240 4.580 4.340 -0.000 0.000 0.251 22 Q C -0.923 175.126 176.000 0.081 0.000 0.936 22 Q CA -0.988 54.842 55.803 0.044 0.000 0.894 22 Q CB 1.561 30.360 28.738 0.103 0.000 1.252 22 Q HN -0.056 nan 8.270 nan 0.000 0.448 23 K N 2.372 122.825 120.400 0.088 0.000 2.258 23 K HA 0.269 4.589 4.320 -0.000 0.000 0.284 23 K C -0.469 176.194 176.600 0.105 0.000 1.051 23 K CA -0.640 55.697 56.287 0.084 0.000 0.923 23 K CB 0.670 33.208 32.500 0.063 0.000 1.046 23 K HN 0.442 nan 8.250 nan 0.000 0.474 24 R N 1.491 122.055 120.500 0.107 0.000 3.531 24 R HA -0.232 4.108 4.340 -0.000 0.000 0.280 24 R C 0.388 176.736 176.300 0.080 0.000 1.130 24 R CA 0.584 56.738 56.100 0.091 0.000 0.757 24 R CB -2.902 27.434 30.300 0.060 0.000 1.218 24 R HN 0.846 nan 8.270 nan 0.000 0.454 25 F N 0.919 120.852 119.950 -0.028 0.000 2.069 25 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 25 F C 2.399 178.113 175.800 -0.142 0.000 1.113 25 F CA 2.411 60.369 58.000 -0.069 0.000 1.214 25 F CB -0.149 38.806 39.000 -0.075 0.000 0.978 25 F HN 0.285 nan 8.300 nan 0.000 0.474 26 A N -0.064 122.655 122.820 -0.168 0.000 1.908 26 A HA -0.224 4.095 4.320 -0.000 0.000 0.218 26 A C 1.896 179.234 177.584 -0.410 0.000 1.181 26 A CA 1.957 53.710 52.037 -0.473 0.000 0.627 26 A CB -0.848 17.683 19.000 -0.783 0.000 0.818 26 A HN 0.489 nan 8.150 nan 0.000 0.445 27 E N -0.787 119.283 120.200 -0.216 0.000 2.204 27 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 27 E C 2.085 178.599 176.600 -0.144 0.000 0.990 27 E CA 1.127 57.453 56.400 -0.123 0.000 0.821 27 E CB -0.174 29.519 29.700 -0.011 0.000 0.750 27 E HN 0.654 nan 8.360 nan 0.000 0.477 28 R N 0.018 120.392 120.500 -0.210 0.000 2.100 28 R HA 0.005 4.345 4.340 -0.000 0.000 0.220 28 R C 1.572 177.714 176.300 -0.264 0.000 1.091 28 R CA 0.790 56.785 56.100 -0.176 0.000 0.986 28 R CB 0.136 30.342 30.300 -0.156 0.000 0.888 28 R HN 0.106 nan 8.270 nan 0.000 0.444 29 I N 0.990 121.228 120.570 -0.554 0.000 2.480 29 I HA -0.002 4.168 4.170 -0.000 0.000 0.251 29 I C 0.869 176.761 176.117 -0.375 0.000 1.124 29 I CA 0.741 61.604 61.300 -0.727 0.000 1.444 29 I CB -0.556 36.904 38.000 -0.899 0.000 1.098 29 I HN 0.094 nan 8.210 nan 0.000 0.428 30 L N 1.145 122.191 121.223 -0.294 0.000 2.343 30 L HA 0.282 4.622 4.340 -0.000 0.000 0.275 30 L C 0.891 177.704 176.870 -0.095 0.000 1.056 30 L CA -0.516 54.224 54.840 -0.167 0.000 0.804 30 L CB 1.246 43.207 42.059 -0.163 0.000 1.203 30 L HN 0.153 nan 8.230 nan 0.000 0.440 31 T N -1.404 113.117 114.554 -0.055 0.000 2.754 31 T HA 0.217 4.567 4.350 -0.000 0.000 0.286 31 T C 1.194 175.887 174.700 -0.013 0.000 0.997 31 T CA -0.469 61.610 62.100 -0.034 0.000 0.982 31 T CB 0.875 69.720 68.868 -0.038 0.000 1.027 31 T HN 0.554 nan 8.240 nan 0.000 0.529 32 R N 0.219 120.718 120.500 -0.001 0.000 2.083 32 R HA -0.085 4.255 4.340 -0.000 0.000 0.237 32 R C 2.945 179.264 176.300 0.030 0.000 1.137 32 R CA 1.718 57.829 56.100 0.019 0.000 0.951 32 R CB -0.759 29.551 30.300 0.018 0.000 0.851 32 R HN 0.636 nan 8.270 nan 0.000 0.434 33 S N 0.752 116.464 115.700 0.021 0.000 2.382 33 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 33 S C 1.693 176.326 174.600 0.055 0.000 1.027 33 S CA 1.228 59.446 58.200 0.030 0.000 0.991 33 S CB -0.067 63.142 63.200 0.015 0.000 0.823 33 S HN 0.383 nan 8.310 nan 0.000 0.469 34 E N 0.842 121.085 120.200 0.072 0.000 2.106 34 E HA -0.016 4.334 4.350 -0.000 0.000 0.192 34 E C 2.018 178.687 176.600 0.115 0.000 0.984 34 E CA 0.569 57.077 56.400 0.180 0.000 0.806 34 E CB -0.175 29.629 29.700 0.173 0.000 0.750 34 E HN 0.374 nan 8.360 nan 0.000 0.458 35 L N 1.250 122.495 121.223 0.036 0.000 2.046 35 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 35 L C 1.879 178.782 176.870 0.055 0.000 1.077 35 L CA 1.098 55.928 54.840 -0.017 0.000 0.747 35 L CB -0.285 41.795 42.059 0.035 0.000 0.896 35 L HN 0.133 nan 8.230 nan 0.000 0.432 36 D N -0.435 120.015 120.400 0.084 0.000 2.123 36 D HA -0.225 4.415 4.640 -0.000 0.000 0.196 36 D C 2.243 178.553 176.300 0.017 0.000 0.992 36 D CA 1.222 55.276 54.000 0.091 0.000 0.833 36 D CB -0.086 40.749 40.800 0.058 0.000 0.954 36 D HN 0.435 nan 8.370 nan 0.000 0.455 37 Q N -0.833 118.932 119.800 -0.059 0.000 2.049 37 Q HA -0.149 4.191 4.340 -0.000 0.000 0.198 37 Q C 2.109 177.866 176.000 -0.406 0.000 0.971 37 Q CA 0.817 56.499 55.803 -0.202 0.000 0.833 37 Q CB -0.236 28.378 28.738 -0.207 0.000 0.896 37 Q HN 0.406 nan 8.270 nan 0.000 0.434 38 Y N 0.030 119.934 120.300 -0.660 0.000 2.114 38 Y HA -0.320 4.229 4.550 -0.000 0.000 0.282 38 Y C 1.594 177.227 175.900 -0.445 0.000 1.165 38 Y CA 1.613 59.276 58.100 -0.729 0.000 1.148 38 Y CB -0.193 37.914 38.460 -0.587 0.000 0.972 38 Y HN 0.106 nan 8.280 nan 0.000 0.504 39 Y N 0.772 121.001 120.300 -0.118 0.000 2.574 39 Y HA -0.108 4.442 4.550 -0.000 0.000 0.294 39 Y C 1.868 177.654 175.900 -0.190 0.000 1.142 39 Y CA 1.072 59.080 58.100 -0.153 0.000 1.314 39 Y CB -0.227 38.227 38.460 -0.010 0.000 0.991 39 Y HN 0.250 nan 8.280 nan 0.000 0.555 40 E N -0.591 119.562 120.200 -0.079 0.000 2.479 40 E HA 0.084 4.434 4.350 -0.000 0.000 0.193 40 E C -0.025 176.490 176.600 -0.142 0.000 1.049 40 E CA 0.158 56.506 56.400 -0.086 0.000 0.870 40 E CB 0.137 29.793 29.700 -0.074 0.000 0.944 40 E HN 0.195 nan 8.360 nan 0.000 0.492 41 L N 1.189 122.267 121.223 -0.242 0.000 2.399 41 L HA 0.156 4.496 4.340 -0.000 0.000 0.265 41 L C 0.939 177.687 176.870 -0.202 0.000 1.089 41 L CA -0.424 54.272 54.840 -0.240 0.000 0.802 41 L CB 1.039 42.896 42.059 -0.337 0.000 1.180 41 L HN -0.117 nan 8.230 nan 0.000 0.454 42 S N 0.309 115.924 115.700 -0.141 0.000 2.608 42 S HA 0.324 4.794 4.470 -0.000 0.000 0.261 42 S C 1.290 175.816 174.600 -0.122 0.000 1.314 42 S CA 0.116 58.252 58.200 -0.106 0.000 0.992 42 S CB 0.453 63.610 63.200 -0.072 0.000 0.935 42 S HN 0.675 nan 8.310 nan 0.000 0.564 43 E N 0.871 121.019 120.200 -0.086 0.000 2.085 43 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 43 E C 1.925 178.493 176.600 -0.053 0.000 0.994 43 E CA 1.947 58.305 56.400 -0.071 0.000 0.801 43 E CB -0.862 28.815 29.700 -0.039 0.000 0.743 43 E HN 0.808 nan 8.360 nan 0.000 0.453 44 K N -0.661 119.712 120.400 -0.044 0.000 2.025 44 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 44 K C 2.491 179.078 176.600 -0.021 0.000 1.049 44 K CA 0.984 57.254 56.287 -0.027 0.000 0.933 44 K CB -0.033 32.451 32.500 -0.027 0.000 0.714 44 K HN 0.128 nan 8.250 nan 0.000 0.438 45 R N 1.218 121.693 120.500 -0.042 0.000 2.096 45 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 45 R C 2.155 178.456 176.300 0.002 0.000 1.127 45 R CA 1.242 57.325 56.100 -0.029 0.000 0.968 45 R CB -0.291 29.972 30.300 -0.061 0.000 0.861 45 R HN 0.295 nan 8.270 nan 0.000 0.440 46 K N 0.434 120.781 120.400 -0.088 0.000 2.032 46 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 46 K C 1.884 178.614 176.600 0.216 0.000 1.048 46 K CA 1.806 58.026 56.287 -0.112 0.000 0.927 46 K CB -0.255 31.998 32.500 -0.412 0.000 0.712 46 K HN 0.094 nan 8.250 nan 0.000 0.441 47 N N 1.167 119.948 118.700 0.135 0.000 2.120 47 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 47 N C 1.388 176.996 175.510 0.164 0.000 1.024 47 N CA 1.546 54.685 53.050 0.148 0.000 0.852 47 N CB 0.135 38.660 38.487 0.064 0.000 1.003 47 N HN 0.226 nan 8.380 nan 0.000 0.424 48 E N -0.937 119.349 120.200 0.142 0.000 2.072 48 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 48 E C 1.607 178.358 176.600 0.253 0.000 0.985 48 E CA 0.959 57.452 56.400 0.155 0.000 0.801 48 E CB -0.277 29.438 29.700 0.025 0.000 0.750 48 E HN 0.427 nan 8.360 nan 0.000 0.452 49 F N 1.398 121.410 119.950 0.103 0.000 2.102 49 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 49 F C 2.128 178.018 175.800 0.151 0.000 1.105 49 F CA 0.988 59.065 58.000 0.128 0.000 1.239 49 F CB -0.141 38.927 39.000 0.114 0.000 0.991 49 F HN -0.002 nan 8.300 nan 0.000 0.474 50 L N 0.967 122.442 121.223 0.421 0.000 2.017 50 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 50 L C 2.473 179.416 176.870 0.122 0.000 1.073 50 L CA 2.147 57.121 54.840 0.224 0.000 0.745 50 L CB -1.473 40.741 42.059 0.259 0.000 0.894 50 L HN 0.198 nan 8.230 nan 0.000 0.432 51 A N -0.715 122.194 122.820 0.148 0.000 1.933 51 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 51 A C 2.330 179.995 177.584 0.135 0.000 1.175 51 A CA 1.556 53.673 52.037 0.132 0.000 0.628 51 A CB -1.519 17.554 19.000 0.121 0.000 0.814 51 A HN 0.538 nan 8.150 nan 0.000 0.444 52 G N -0.908 107.956 108.800 0.106 0.000 2.402 52 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 52 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 52 G C 1.705 176.568 174.900 -0.062 0.000 1.162 52 G CA 0.641 45.745 45.100 0.007 0.000 0.777 52 G HN 0.364 nan 8.290 nan 0.000 0.539 53 R N -0.301 120.111 120.500 -0.146 0.000 2.075 53 R HA 0.051 4.391 4.340 -0.000 0.000 0.232 53 R C 2.207 178.479 176.300 -0.046 0.000 1.126 53 R CA 0.625 56.616 56.100 -0.183 0.000 0.963 53 R CB -1.191 28.919 30.300 -0.317 0.000 0.858 53 R HN 0.474 nan 8.270 nan 0.000 0.435 54 F N 1.436 121.303 119.950 -0.138 0.000 2.102 54 F HA -0.197 4.330 4.527 0.000 0.000 0.298 54 F C 2.219 178.035 175.800 0.028 0.000 1.105 54 F CA 1.620 59.564 58.000 -0.094 0.000 1.239 54 F CB -0.262 38.703 39.000 -0.058 0.000 0.991 54 F HN 0.049 nan 8.300 nan 0.000 0.474 55 A N 0.369 123.313 122.820 0.208 0.000 1.902 55 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 55 A C 2.388 179.985 177.584 0.022 0.000 1.181 55 A CA 1.809 53.913 52.037 0.113 0.000 0.623 55 A CB -1.581 17.475 19.000 0.095 0.000 0.818 55 A HN 0.511 nan 8.150 nan 0.000 0.443 56 A N -0.183 122.639 122.820 0.004 0.000 1.902 56 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 56 A C 2.117 179.725 177.584 0.040 0.000 1.181 56 A CA 1.793 53.834 52.037 0.007 0.000 0.623 56 A CB -0.405 18.574 19.000 -0.035 0.000 0.818 56 A HN 0.550 nan 8.150 nan 0.000 0.443 57 K N -0.871 119.539 120.400 0.017 0.000 2.155 57 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 57 K C 2.042 178.686 176.600 0.073 0.000 1.052 57 K CA 1.251 57.584 56.287 0.076 0.000 0.948 57 K CB -0.052 32.543 32.500 0.159 0.000 0.728 57 K HN 0.390 nan 8.250 nan 0.000 0.448 58 E N 1.261 121.440 120.200 -0.034 0.000 2.051 58 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 58 E C 1.835 178.432 176.600 -0.005 0.000 0.991 58 E CA 1.502 57.851 56.400 -0.084 0.000 0.799 58 E CB -0.221 29.368 29.700 -0.185 0.000 0.748 58 E HN 0.274 nan 8.360 nan 0.000 0.449 59 A N -0.070 122.766 122.820 0.028 0.000 1.908 59 A HA -0.186 4.133 4.320 -0.000 0.000 0.218 59 A C 2.248 179.870 177.584 0.064 0.000 1.181 59 A CA 1.593 53.656 52.037 0.043 0.000 0.627 59 A CB -1.019 18.014 19.000 0.054 0.000 0.818 59 A HN 0.439 nan 8.150 nan 0.000 0.445 60 F N 1.924 121.868 119.950 -0.011 0.000 2.102 60 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 60 F C 2.777 178.598 175.800 0.034 0.000 1.105 60 F CA 2.166 60.170 58.000 0.006 0.000 1.239 60 F CB -0.343 38.634 39.000 -0.038 0.000 0.991 60 F HN 0.322 nan 8.300 nan 0.000 0.474 61 S N -0.301 115.443 115.700 0.073 0.000 2.419 61 S HA -0.210 4.260 4.470 -0.000 0.000 0.233 61 S C 1.937 176.521 174.600 -0.026 0.000 1.016 61 S CA 1.283 59.490 58.200 0.011 0.000 0.974 61 S CB -0.641 62.546 63.200 -0.020 0.000 0.786 61 S HN 0.532 nan 8.310 nan 0.000 0.492 62 K N 1.232 121.605 120.400 -0.044 0.000 2.116 62 K HA 0.223 4.543 4.320 -0.000 0.000 0.203 62 K C 2.566 179.125 176.600 -0.069 0.000 1.052 62 K CA 0.958 57.218 56.287 -0.045 0.000 0.952 62 K CB -0.433 32.047 32.500 -0.033 0.000 0.729 62 K HN 0.477 nan 8.250 nan 0.000 0.446 63 A N 0.861 123.619 122.820 -0.104 0.000 1.898 63 A HA -0.149 4.170 4.320 -0.000 0.000 0.216 63 A C 1.918 179.462 177.584 -0.066 0.000 1.181 63 A CA 1.023 52.997 52.037 -0.104 0.000 0.620 63 A CB -0.615 18.313 19.000 -0.119 0.000 0.819 63 A HN 0.310 nan 8.150 nan 0.000 0.442 64 F N 0.307 120.043 119.950 -0.356 0.000 2.269 64 F HA 0.148 4.675 4.527 -0.000 0.000 0.301 64 F C 1.886 177.681 175.800 -0.009 0.000 1.082 64 F CA 1.408 59.266 58.000 -0.236 0.000 1.360 64 F CB -0.082 38.665 39.000 -0.422 0.000 1.041 64 F HN 0.423 nan 8.300 nan 0.000 0.512 65 G N -1.154 107.633 108.800 -0.022 0.000 2.213 65 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.236 65 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.236 65 G C 1.155 176.034 174.900 -0.035 0.000 0.991 65 G CA 0.855 45.907 45.100 -0.079 0.000 0.629 65 G HN 0.592 nan 8.290 nan 0.000 0.517 66 T N -1.211 113.377 114.554 0.057 0.000 3.037 66 T HA 0.502 4.851 4.350 -0.000 0.000 0.252 66 T C 2.008 176.732 174.700 0.039 0.000 1.073 66 T CA 1.472 63.614 62.100 0.071 0.000 1.091 66 T CB 0.551 69.526 68.868 0.179 0.000 0.935 66 T HN 2.377 nan 8.240 nan 0.000 0.488 67 G N 1.760 110.578 108.800 0.031 0.000 2.829 67 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.628 67 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.628 67 G C -0.639 174.217 174.900 -0.074 0.000 1.412 67 G CA -0.509 44.574 45.100 -0.028 0.000 0.864 67 G HN 0.452 nan 8.290 nan 0.000 0.544 68 I N 2.431 122.896 120.570 -0.175 0.000 2.416 68 I HA 0.585 4.755 4.170 -0.000 0.000 0.288 68 I C 1.327 177.323 176.117 -0.203 0.000 1.051 68 I CA 1.525 62.634 61.300 -0.318 0.000 1.375 68 I CB -0.107 37.471 38.000 -0.703 0.000 1.407 68 I HN 1.519 nan 8.210 nan 0.000 0.516 69 G N 4.635 113.341 108.800 -0.157 0.000 2.552 69 G HA2 0.267 4.227 3.960 -0.000 0.000 0.137 69 G HA3 0.267 4.227 3.960 -0.000 0.000 0.137 69 G C 0.780 175.649 174.900 -0.052 0.000 1.135 69 G CA 0.122 45.172 45.100 -0.083 0.000 1.047 69 G HN 0.448 nan 8.290 nan 0.000 0.501 70 R N -0.147 120.340 120.500 -0.022 0.000 2.105 70 R HA 0.023 4.363 4.340 -0.000 0.000 0.239 70 R C 2.345 178.647 176.300 0.003 0.000 1.135 70 R CA 2.668 58.764 56.100 -0.007 0.000 0.967 70 R CB -1.504 28.797 30.300 0.002 0.000 0.861 70 R HN 0.691 nan 8.270 nan 0.000 0.442 71 Q N -1.618 118.193 119.800 0.018 0.000 2.398 71 Q HA 0.279 4.619 4.340 -0.000 0.000 0.204 71 Q C -0.373 175.661 176.000 0.056 0.000 0.932 71 Q CA 0.326 56.162 55.803 0.056 0.000 0.916 71 Q CB 0.477 29.272 28.738 0.096 0.000 1.024 71 Q HN 0.399 nan 8.270 nan 0.000 0.504 72 L N -0.183 121.039 121.223 -0.002 0.000 2.614 72 L HA 0.381 4.721 4.340 -0.000 0.000 0.264 72 L C -1.290 175.495 176.870 -0.140 0.000 0.940 72 L CA -0.303 54.499 54.840 -0.064 0.000 0.903 72 L CB 2.330 44.361 42.059 -0.046 0.000 1.306 72 L HN -0.135 nan 8.230 nan 0.000 0.410 73 S N 3.015 118.629 115.700 -0.143 0.000 2.638 73 S HA 0.526 4.996 4.470 -0.000 0.000 0.298 73 S C 0.930 175.425 174.600 -0.176 0.000 1.111 73 S CA -0.359 57.739 58.200 -0.169 0.000 1.027 73 S CB 0.708 63.864 63.200 -0.072 0.000 1.064 73 S HN 0.490 nan 8.310 nan 0.000 0.525 74 F N 1.475 121.371 119.950 -0.090 0.000 2.269 74 F HA -0.026 4.501 4.527 -0.000 0.000 0.301 74 F C 2.590 178.311 175.800 -0.131 0.000 1.082 74 F CA 0.990 58.917 58.000 -0.123 0.000 1.360 74 F CB -0.220 38.701 39.000 -0.132 0.000 1.041 74 F HN 0.539 nan 8.300 nan 0.000 0.512 75 Q N -0.127 119.715 119.800 0.071 0.000 2.364 75 Q HA -0.123 4.217 4.340 -0.000 0.000 0.207 75 Q C 1.144 177.111 176.000 -0.055 0.000 0.970 75 Q CA 0.941 56.744 55.803 -0.000 0.000 0.888 75 Q CB -0.427 28.310 28.738 -0.001 0.000 0.951 75 Q HN 0.448 nan 8.270 nan 0.000 0.469 76 D N -0.065 120.283 120.400 -0.086 0.000 2.355 76 D HA 0.102 4.742 4.640 -0.000 0.000 0.218 76 D C 0.253 176.423 176.300 -0.216 0.000 1.004 76 D CA 0.316 54.233 54.000 -0.137 0.000 0.880 76 D CB 0.632 41.340 40.800 -0.153 0.000 0.911 76 D HN 0.242 nan 8.370 nan 0.000 0.528 77 I N 0.731 121.171 120.570 -0.217 0.000 2.436 77 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 77 I C -0.154 175.821 176.117 -0.238 0.000 1.010 77 I CA -0.690 60.409 61.300 -0.335 0.000 1.098 77 I CB 2.435 40.202 38.000 -0.388 0.000 1.266 77 I HN -0.318 nan 8.210 nan 0.000 0.434 78 E N 5.884 125.928 120.200 -0.260 0.000 2.234 78 E HA 0.569 4.919 4.350 -0.000 0.000 0.266 78 E C -1.526 174.923 176.600 -0.252 0.000 0.877 78 E CA -0.808 55.469 56.400 -0.205 0.000 0.758 78 E CB 1.995 31.600 29.700 -0.159 0.000 1.170 78 E HN 0.405 nan 8.360 nan 0.000 0.415 79 I N 3.892 124.324 120.570 -0.230 0.000 2.353 79 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 79 I C 0.207 176.145 176.117 -0.298 0.000 0.992 79 I CA -0.064 61.074 61.300 -0.269 0.000 1.268 79 I CB 1.235 39.106 38.000 -0.214 0.000 1.387 79 I HN 0.465 nan 8.210 nan 0.000 0.478 80 R N 4.797 124.988 120.500 -0.516 0.000 2.912 80 R HA 0.687 5.027 4.340 -0.000 0.000 0.262 80 R C -0.925 175.127 176.300 -0.412 0.000 1.057 80 R CA -1.297 54.498 56.100 -0.507 0.000 0.981 80 R CB 1.789 31.646 30.300 -0.738 0.000 1.201 80 R HN 0.257 nan 8.270 nan 0.000 0.484 81 K N 1.686 122.034 120.400 -0.087 0.000 2.324 81 K HA 0.204 4.524 4.320 -0.000 0.000 0.253 81 K C -0.780 175.992 176.600 0.287 0.000 0.932 81 K CA -0.734 55.621 56.287 0.114 0.000 0.799 81 K CB 1.809 34.359 32.500 0.085 0.000 1.154 81 K HN 0.658 nan 8.250 nan 0.000 0.425 82 D N 0.635 121.239 120.400 0.339 0.000 2.440 82 D HA 0.010 4.650 4.640 -0.000 0.000 0.269 82 D C 0.847 177.216 176.300 0.116 0.000 1.249 82 D CA -0.131 53.998 54.000 0.214 0.000 1.055 82 D CB 0.549 41.389 40.800 0.066 0.000 1.104 82 D HN 0.153 nan 8.370 nan 0.000 0.561 83 Q N -0.895 118.944 119.800 0.066 0.000 2.291 83 Q HA -0.068 4.272 4.340 -0.000 0.000 0.206 83 Q C 0.751 176.779 176.000 0.046 0.000 0.976 83 Q CA 0.871 56.703 55.803 0.048 0.000 0.875 83 Q CB -0.252 28.502 28.738 0.028 0.000 0.927 83 Q HN 0.478 nan 8.270 nan 0.000 0.450 84 N N -0.844 117.885 118.700 0.050 0.000 2.336 84 N HA 0.047 4.786 4.740 -0.000 0.000 0.189 84 N C 0.892 176.437 175.510 0.058 0.000 1.113 84 N CA 0.873 53.951 53.050 0.046 0.000 0.858 84 N CB 1.093 39.604 38.487 0.041 0.000 0.970 84 N HN 0.366 nan 8.380 nan 0.000 0.471 85 G N 0.976 109.821 108.800 0.074 0.000 2.157 85 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 85 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 85 G C 0.191 175.147 174.900 0.093 0.000 0.979 85 G CA 0.228 45.376 45.100 0.079 0.000 0.650 85 G HN 0.363 nan 8.290 nan 0.000 0.529 86 K N 2.233 122.698 120.400 0.107 0.000 2.339 86 K HA 0.495 4.815 4.320 -0.000 0.000 0.286 86 K C -1.804 174.900 176.600 0.173 0.000 1.050 86 K CA -2.057 54.303 56.287 0.122 0.000 0.956 86 K CB 0.865 33.432 32.500 0.112 0.000 0.990 86 K HN 0.171 nan 8.250 nan 0.000 0.475 87 P HA 0.133 nan 4.420 nan 0.000 0.278 87 P C -1.416 175.984 177.300 0.168 0.000 1.238 87 P CA -0.185 62.970 63.100 0.091 0.000 0.794 87 P CB 0.291 32.008 31.700 0.029 0.000 0.955 88 Y N -0.039 120.260 120.300 -0.002 0.000 2.588 88 Y HA 0.715 5.265 4.550 -0.000 0.000 0.343 88 Y C -1.093 174.777 175.900 -0.050 0.000 1.065 88 Y CA -1.537 56.553 58.100 -0.016 0.000 1.038 88 Y CB 1.004 39.454 38.460 -0.017 0.000 1.297 88 Y HN 0.118 nan 8.280 nan 0.000 0.467 89 I N 3.684 124.243 120.570 -0.017 0.000 2.460 89 I HA 0.369 4.539 4.170 -0.000 0.000 0.298 89 I C -0.829 175.219 176.117 -0.115 0.000 0.989 89 I CA -0.992 60.208 61.300 -0.166 0.000 1.173 89 I CB 1.623 39.505 38.000 -0.197 0.000 1.338 89 I HN 0.489 nan 8.210 nan 0.000 0.456 90 I N 5.262 125.710 120.570 -0.204 0.000 2.389 90 I HA 0.289 4.459 4.170 -0.000 0.000 0.288 90 I C -0.734 175.240 176.117 -0.239 0.000 0.999 90 I CA -0.423 60.795 61.300 -0.136 0.000 1.129 90 I CB 1.399 39.343 38.000 -0.093 0.000 1.288 90 I HN 0.573 nan 8.210 nan 0.000 0.444 91 C N 5.864 125.032 119.300 -0.220 0.000 2.727 91 C HA 0.275 4.734 4.460 -0.000 0.000 0.369 91 C C 1.437 176.347 174.990 -0.134 0.000 1.067 91 C CA -0.266 58.589 59.018 -0.272 0.000 1.273 91 C CB 0.283 27.723 27.740 -0.501 0.000 1.778 91 C HN 0.979 nan 8.230 nan 0.000 0.467 92 T N 1.021 115.514 114.554 -0.103 0.000 3.139 92 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 92 T C 1.281 175.965 174.700 -0.027 0.000 1.164 92 T CA 1.091 63.160 62.100 -0.052 0.000 1.075 92 T CB -0.302 68.541 68.868 -0.042 0.000 0.904 92 T HN 0.842 nan 8.240 nan 0.000 0.540 93 K N 0.245 120.621 120.400 -0.040 0.000 2.365 93 K HA 0.175 4.495 4.320 -0.000 0.000 0.199 93 K C 0.087 176.743 176.600 0.093 0.000 1.045 93 K CA 0.403 56.704 56.287 0.023 0.000 0.962 93 K CB -0.189 32.288 32.500 -0.040 0.000 0.759 93 K HN 0.465 nan 8.250 nan 0.000 0.469 94 L N -4.836 116.429 121.223 0.070 0.000 2.630 94 L HA 0.401 4.740 4.340 -0.000 0.000 0.258 94 L C -0.379 176.518 176.870 0.045 0.000 1.072 94 L CA -1.141 53.748 54.840 0.083 0.000 0.885 94 L CB 1.123 43.274 42.059 0.154 0.000 1.502 94 L HN -0.345 nan 8.230 nan 0.000 0.406 95 S N -0.222 115.498 115.700 0.034 0.000 2.548 95 S HA 0.506 4.976 4.470 -0.000 0.000 0.277 95 S C -1.709 172.901 174.600 0.017 0.000 1.315 95 S CA -0.651 57.560 58.200 0.018 0.000 1.050 95 S CB 0.738 63.944 63.200 0.010 0.000 0.918 95 S HN 0.650 nan 8.310 nan 0.000 0.497 96 P HA -0.005 nan 4.420 nan 0.000 0.218 96 P C 1.106 178.382 177.300 -0.039 0.000 1.148 96 P CA 1.216 64.320 63.100 0.006 0.000 0.822 96 P CB -0.018 31.698 31.700 0.027 0.000 0.784 97 A N -0.184 122.613 122.820 -0.038 0.000 2.121 97 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 97 A C 2.107 179.648 177.584 -0.072 0.000 1.154 97 A CA 1.561 53.564 52.037 -0.056 0.000 0.679 97 A CB -1.217 17.774 19.000 -0.015 0.000 0.795 97 A HN 0.217 nan 8.150 nan 0.000 0.458 98 A N -0.911 121.885 122.820 -0.040 0.000 2.275 98 A HA 0.479 4.799 4.320 -0.000 0.000 0.212 98 A C 0.511 178.076 177.584 -0.032 0.000 1.201 98 A CA 0.285 52.324 52.037 0.002 0.000 0.843 98 A CB -0.015 19.009 19.000 0.040 0.000 0.873 98 A HN 0.249 nan 8.150 nan 0.000 0.492 99 V N 1.363 121.188 119.914 -0.148 0.000 2.581 99 V HA 0.432 4.551 4.120 -0.000 0.000 0.303 99 V C -0.685 175.174 176.094 -0.391 0.000 1.041 99 V CA -0.735 61.513 62.300 -0.088 0.000 0.907 99 V CB 1.410 33.300 31.823 0.112 0.000 0.994 99 V HN 0.472 nan 8.190 nan 0.000 0.442 100 H N 2.237 121.390 119.070 0.138 0.000 2.771 100 H HA 0.740 5.296 4.556 -0.000 0.000 0.361 100 H C -1.052 174.344 175.328 0.114 0.000 1.108 100 H CA -0.376 55.738 56.048 0.111 0.000 1.201 100 H CB 2.492 32.303 29.762 0.080 0.000 1.681 100 H HN 0.507 nan 8.280 nan 0.000 0.534 101 V N 1.586 121.620 119.914 0.199 0.000 3.078 101 V HA 0.657 4.777 4.120 -0.000 0.000 0.311 101 V C -0.980 175.180 176.094 0.111 0.000 1.138 101 V CA -0.406 61.977 62.300 0.140 0.000 1.007 101 V CB 2.495 34.380 31.823 0.104 0.000 1.045 101 V HN 0.780 nan 8.190 nan 0.000 0.432 102 S N 4.228 119.974 115.700 0.077 0.000 2.546 102 S HA 0.769 5.239 4.470 -0.000 0.000 0.272 102 S C -1.452 173.166 174.600 0.030 0.000 1.140 102 S CA -0.554 57.681 58.200 0.058 0.000 0.920 102 S CB 1.278 64.510 63.200 0.053 0.000 1.083 102 S HN 0.656 nan 8.310 nan 0.000 0.476 103 I N 2.577 123.160 120.570 0.021 0.000 2.608 103 I HA 0.553 4.723 4.170 -0.000 0.000 0.295 103 I C -0.066 176.037 176.117 -0.024 0.000 1.049 103 I CA -0.554 60.730 61.300 -0.026 0.000 1.063 103 I CB 2.490 40.474 38.000 -0.026 0.000 1.248 103 I HN 0.585 nan 8.210 nan 0.000 0.424 104 T N 3.608 118.094 114.554 -0.112 0.000 2.883 104 T HA 0.569 4.919 4.350 -0.000 0.000 0.296 104 T C -1.340 173.226 174.700 -0.222 0.000 1.117 104 T CA -0.419 61.651 62.100 -0.049 0.000 1.006 104 T CB 1.434 70.305 68.868 0.005 0.000 1.191 104 T HN 0.583 nan 8.240 nan 0.000 0.508 105 H N 0.286 119.394 119.070 0.063 0.000 2.980 105 H HA 0.598 5.154 4.556 -0.000 0.000 0.367 105 H C -0.421 174.956 175.328 0.082 0.000 1.206 105 H CA -0.663 55.432 56.048 0.078 0.000 1.126 105 H CB 2.175 31.974 29.762 0.063 0.000 1.838 105 H HN 0.861 nan 8.280 nan 0.000 0.552 106 T N -3.244 111.453 114.554 0.239 0.000 2.716 106 T HA 0.444 4.794 4.350 -0.000 0.000 0.286 106 T C 1.302 176.084 174.700 0.137 0.000 1.052 106 T CA -0.149 62.055 62.100 0.174 0.000 1.024 106 T CB 1.338 70.326 68.868 0.200 0.000 1.349 106 T HN 0.583 nan 8.240 nan 0.000 0.525 107 K N 0.197 120.649 120.400 0.086 0.000 2.063 107 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 107 K C 1.734 178.325 176.600 -0.015 0.000 1.048 107 K CA 2.240 58.547 56.287 0.034 0.000 0.928 107 K CB -1.274 31.237 32.500 0.019 0.000 0.713 107 K HN 0.865 nan 8.250 nan 0.000 0.442 108 E N -2.343 117.813 120.200 -0.073 0.000 2.489 108 E HA 0.191 4.541 4.350 -0.000 0.000 0.204 108 E C -0.718 175.562 176.600 -0.533 0.000 1.006 108 E CA -0.323 55.885 56.400 -0.321 0.000 0.936 108 E CB 0.379 29.790 29.700 -0.482 0.000 1.002 108 E HN 0.643 nan 8.360 nan 0.000 0.488 109 Y N 0.054 120.388 120.300 0.057 0.000 2.576 109 Y HA 0.612 5.162 4.550 -0.000 0.000 0.346 109 Y C -0.350 175.581 175.900 0.053 0.000 1.018 109 Y CA -1.285 56.844 58.100 0.048 0.000 1.050 109 Y CB 1.836 40.315 38.460 0.031 0.000 1.280 109 Y HN -0.163 nan 8.280 nan 0.000 0.474 110 A N 1.095 124.031 122.820 0.193 0.000 2.386 110 A HA 0.984 5.304 4.320 -0.000 0.000 0.311 110 A C -1.291 176.292 177.584 -0.000 0.000 1.068 110 A CA -0.296 51.728 52.037 -0.022 0.000 0.743 110 A CB 1.137 20.127 19.000 -0.017 0.000 1.258 110 A HN 1.038 nan 8.150 nan 0.000 0.429 111 A N 0.304 123.065 122.820 -0.099 0.000 2.572 111 A HA 1.002 5.322 4.320 -0.000 0.000 0.295 111 A C -0.500 177.050 177.584 -0.056 0.000 1.072 111 A CA 0.007 52.023 52.037 -0.035 0.000 0.691 111 A CB 1.433 20.419 19.000 -0.023 0.000 1.291 111 A HN 2.634 nan 8.150 nan 0.000 0.404 112 A N 0.540 123.351 122.820 -0.015 0.000 2.606 112 A HA 0.811 5.131 4.320 -0.000 0.000 0.293 112 A C -1.096 176.498 177.584 0.017 0.000 1.082 112 A CA -0.181 51.854 52.037 -0.004 0.000 0.685 112 A CB 1.401 20.400 19.000 -0.002 0.000 1.284 112 A HN 1.614 nan 8.150 nan 0.000 0.408 113 Q N 0.072 119.891 119.800 0.031 0.000 2.416 113 Q HA 0.842 5.181 4.340 -0.000 0.000 0.281 113 Q C -1.784 174.258 176.000 0.070 0.000 1.067 113 Q CA -0.964 54.863 55.803 0.040 0.000 0.809 113 Q CB 2.311 31.067 28.738 0.030 0.000 1.418 113 Q HN 0.645 nan 8.270 nan 0.000 0.411 114 V N 1.176 121.136 119.914 0.076 0.000 2.925 114 V HA 0.605 4.725 4.120 -0.000 0.000 0.311 114 V C -1.075 175.078 176.094 0.098 0.000 1.104 114 V CA -0.721 61.650 62.300 0.117 0.000 0.954 114 V CB 2.343 34.255 31.823 0.149 0.000 1.022 114 V HN 0.708 nan 8.190 nan 0.000 0.427 115 V N 5.021 125.023 119.914 0.146 0.000 2.577 115 V HA 0.561 4.681 4.120 -0.000 0.000 0.303 115 V C -0.615 175.592 176.094 0.188 0.000 1.042 115 V CA -0.385 61.997 62.300 0.137 0.000 0.872 115 V CB 1.955 33.855 31.823 0.129 0.000 0.998 115 V HN 0.679 nan 8.190 nan 0.000 0.423 116 I N 4.034 124.697 120.570 0.155 0.000 2.378 116 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 116 I C 0.084 176.318 176.117 0.194 0.000 0.992 116 I CA -0.429 60.977 61.300 0.177 0.000 1.154 116 I CB 1.843 39.946 38.000 0.172 0.000 1.315 116 I HN 0.630 nan 8.210 nan 0.000 0.448 117 E N 5.479 125.786 120.200 0.177 0.000 2.227 117 E HA 0.486 4.836 4.350 -0.000 0.000 0.268 117 E C -0.630 176.039 176.600 0.114 0.000 0.990 117 E CA -1.028 55.464 56.400 0.154 0.000 0.856 117 E CB 1.779 31.570 29.700 0.153 0.000 1.159 117 E HN 0.399 nan 8.360 nan 0.000 0.401 118 R N 1.481 122.045 120.500 0.106 0.000 2.265 118 R HA 0.261 4.601 4.340 -0.000 0.000 0.314 118 R C -0.638 175.689 176.300 0.045 0.000 1.053 118 R CA -0.490 55.648 56.100 0.062 0.000 0.931 118 R CB 0.450 30.800 30.300 0.083 0.000 1.024 118 R HN 0.227 nan 8.270 nan 0.000 0.457 119 L N 0.000 121.237 121.223 0.023 0.000 2.949 119 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 119 L CA 0.000 54.854 54.840 0.023 0.000 0.813 119 L CB 0.000 42.070 42.059 0.019 0.000 0.961 119 L HN 0.000 nan 8.230 nan 0.000 0.502