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 3i55_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.700 174.700 0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 0.001 0.000 1.349 1 T CB 0.000 68.870 68.868 0.003 0.000 0.612 2 D N 2.535 122.938 120.400 0.005 0.000 2.453 2 D HA 0.357 4.997 4.640 -0.000 0.000 0.238 2 D C 0.595 176.906 176.300 0.018 0.000 1.088 2 D CA -0.640 53.361 54.000 0.002 0.000 0.854 2 D CB 1.132 41.931 40.800 -0.002 0.000 1.076 2 D HN 0.626 nan 8.370 nan 0.000 0.533 3 L N 2.706 123.942 121.223 0.021 0.000 2.628 3 L HA 0.006 4.346 4.340 -0.000 0.000 0.229 3 L C 2.289 179.173 176.870 0.022 0.000 1.137 3 L CA -0.004 54.883 54.840 0.078 0.000 0.909 3 L CB -0.037 42.124 42.059 0.169 0.000 1.137 3 L HN 0.300 nan 8.230 nan 0.000 0.470 4 S N 0.419 116.098 115.700 -0.035 0.000 2.419 4 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 4 S C 2.179 176.771 174.600 -0.013 0.000 1.016 4 S CA 0.900 59.062 58.200 -0.064 0.000 0.974 4 S CB -0.168 62.999 63.200 -0.055 0.000 0.786 4 S HN 0.380 nan 8.310 nan 0.000 0.492 5 A N 1.580 124.412 122.820 0.021 0.000 1.877 5 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 5 A C 2.320 179.947 177.584 0.072 0.000 1.186 5 A CA 1.747 53.806 52.037 0.036 0.000 0.620 5 A CB -0.887 18.134 19.000 0.033 0.000 0.822 5 A HN 0.536 nan 8.150 nan 0.000 0.443 6 Q N -0.017 119.862 119.800 0.132 0.000 2.046 6 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 6 Q C 2.003 178.196 176.000 0.321 0.000 0.975 6 Q CA 1.437 57.376 55.803 0.226 0.000 0.836 6 Q CB -0.199 28.732 28.738 0.322 0.000 0.896 6 Q HN 0.405 nan 8.270 nan 0.000 0.428 7 K N 0.483 121.014 120.400 0.218 0.000 2.228 7 K HA -0.214 4.106 4.320 -0.000 0.000 0.205 7 K C 1.932 178.564 176.600 0.054 0.000 1.045 7 K CA 1.320 57.596 56.287 -0.018 0.000 0.931 7 K CB -0.203 32.102 32.500 -0.325 0.000 0.727 7 K HN 0.236 nan 8.250 nan 0.000 0.458 8 R N 0.696 121.229 120.500 0.055 0.000 2.057 8 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 8 R C 2.457 178.796 176.300 0.065 0.000 1.136 8 R CA 0.834 56.959 56.100 0.042 0.000 0.952 8 R CB -0.243 30.074 30.300 0.029 0.000 0.848 8 R HN 0.057 nan 8.270 nan 0.000 0.430 9 L N 0.673 121.945 121.223 0.081 0.000 2.046 9 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 9 L C 2.769 179.691 176.870 0.087 0.000 1.077 9 L CA 1.300 56.183 54.840 0.071 0.000 0.747 9 L CB -0.572 41.524 42.059 0.062 0.000 0.896 9 L HN 0.373 nan 8.230 nan 0.000 0.432 10 A N 0.128 123.035 122.820 0.145 0.000 1.908 10 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 10 A C 2.375 180.034 177.584 0.126 0.000 1.181 10 A CA 1.759 53.893 52.037 0.161 0.000 0.627 10 A CB -0.685 18.518 19.000 0.339 0.000 0.818 10 A HN 0.407 nan 8.150 nan 0.000 0.445 11 A N -1.257 121.630 122.820 0.112 0.000 2.239 11 A HA 0.042 4.362 4.320 -0.000 0.000 0.209 11 A C 1.629 179.246 177.584 0.055 0.000 1.171 11 A CA 1.653 53.736 52.037 0.077 0.000 0.768 11 A CB -0.330 18.703 19.000 0.056 0.000 0.790 11 A HN 0.515 nan 8.150 nan 0.000 0.478 12 D N -1.554 118.877 120.400 0.053 0.000 2.615 12 D HA -0.035 4.605 4.640 -0.000 0.000 0.259 12 D C 1.878 178.199 176.300 0.036 0.000 0.999 12 D CA 1.110 55.132 54.000 0.038 0.000 0.938 12 D CB -0.064 40.756 40.800 0.033 0.000 1.121 12 D HN 0.042 nan 8.370 nan 0.000 0.487 13 V N 0.954 120.892 119.914 0.040 0.000 2.237 13 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 13 V C 2.437 178.552 176.094 0.035 0.000 1.046 13 V CA 1.531 63.850 62.300 0.032 0.000 1.007 13 V CB -0.529 31.311 31.823 0.029 0.000 0.638 13 V HN 0.251 nan 8.190 nan 0.000 0.445 14 L N -0.087 121.164 121.223 0.048 0.000 2.265 14 L HA -0.071 4.269 4.340 -0.000 0.000 0.215 14 L C 1.202 178.097 176.870 0.042 0.000 1.117 14 L CA 1.520 56.389 54.840 0.050 0.000 0.782 14 L CB -0.814 41.288 42.059 0.072 0.000 0.914 14 L HN 0.730 nan 8.230 nan 0.000 0.441 15 D N -0.282 120.143 120.400 0.041 0.000 3.133 15 D HA -0.148 4.492 4.640 -0.000 0.000 0.239 15 D C -1.081 175.240 176.300 0.034 0.000 1.136 15 D CA 0.175 54.195 54.000 0.033 0.000 0.898 15 D CB -0.353 40.462 40.800 0.026 0.000 0.959 15 D HN -0.045 nan 8.370 nan 0.000 0.415 16 V N 0.755 120.693 119.914 0.040 0.000 3.147 16 V HA 0.735 4.855 4.120 -0.000 0.000 0.299 16 V C 1.233 177.350 176.094 0.038 0.000 1.302 16 V CA -0.742 61.581 62.300 0.038 0.000 1.015 16 V CB 1.915 33.767 31.823 0.048 0.000 1.086 16 V HN 0.512 nan 8.190 nan 0.000 0.437 17 G N 1.092 109.910 108.800 0.030 0.000 2.321 17 G HA2 0.152 4.112 3.960 -0.000 0.000 0.237 17 G HA3 0.152 4.112 3.960 -0.000 0.000 0.237 17 G C 0.671 175.587 174.900 0.027 0.000 1.282 17 G CA 0.166 45.281 45.100 0.024 0.000 0.886 17 G HN 0.899 nan 8.290 nan 0.000 0.528 18 K N 1.676 122.085 120.400 0.017 0.000 2.032 18 K HA -0.212 4.108 4.320 -0.000 0.000 0.218 18 K C 2.297 178.897 176.600 -0.000 0.000 1.054 18 K CA 1.845 58.135 56.287 0.005 0.000 0.941 18 K CB -0.160 32.331 32.500 -0.015 0.000 0.720 18 K HN 0.511 nan 8.250 nan 0.000 0.449 19 N N 0.804 119.503 118.700 -0.002 0.000 2.314 19 N HA -0.216 4.524 4.740 -0.000 0.000 0.191 19 N C 1.584 177.111 175.510 0.027 0.000 1.007 19 N CA 1.345 54.396 53.050 0.002 0.000 0.883 19 N CB -0.152 38.338 38.487 0.004 0.000 0.969 19 N HN 0.303 nan 8.380 nan 0.000 0.441 20 R N 0.576 121.102 120.500 0.043 0.000 2.210 20 R HA 0.067 4.407 4.340 -0.000 0.000 0.203 20 R C 0.749 177.122 176.300 0.122 0.000 1.010 20 R CA -0.090 56.053 56.100 0.070 0.000 1.008 20 R CB 0.096 30.430 30.300 0.057 0.000 0.923 20 R HN 0.089 nan 8.270 nan 0.000 0.469 21 V N -0.802 119.185 119.914 0.121 0.000 2.788 21 V HA 0.025 4.145 4.120 -0.000 0.000 0.307 21 V C -0.674 175.589 176.094 0.281 0.000 1.069 21 V CA -0.456 61.970 62.300 0.211 0.000 1.173 21 V CB 0.519 32.468 31.823 0.211 0.000 0.925 21 V HN 0.318 nan 8.190 nan 0.000 0.492 22 W N 6.346 127.766 121.300 0.200 0.000 2.619 22 W HA 0.720 5.380 4.660 -0.000 0.000 0.327 22 W C -1.634 175.134 176.519 0.414 0.000 1.027 22 W CA -1.206 56.261 57.345 0.203 0.000 1.233 22 W CB 1.591 31.118 29.460 0.110 0.000 1.370 22 W HN 0.552 nan 8.180 nan 0.000 0.453 23 F N 5.469 125.066 119.950 -0.589 0.000 2.421 23 F HA 0.254 4.781 4.527 -0.000 0.000 0.337 23 F C 0.759 175.780 175.800 -1.298 0.000 1.105 23 F CA -1.517 56.090 58.000 -0.655 0.000 1.049 23 F CB 0.992 39.779 39.000 -0.355 0.000 1.139 23 F HN 0.341 nan 8.300 nan 0.000 0.479 24 N N 4.666 122.768 118.700 -0.997 0.000 2.475 24 N HA 0.097 4.837 4.740 -0.000 0.000 0.267 24 N C -2.095 173.189 175.510 -0.376 0.000 1.169 24 N CA -1.187 51.331 53.050 -0.887 0.000 0.947 24 N CB 1.494 39.789 38.487 -0.320 0.000 1.061 24 N HN 0.191 nan 8.380 nan 0.000 0.466 25 P HA -0.004 nan 4.420 nan 0.000 0.236 25 P C -0.242 177.025 177.300 -0.056 0.000 1.172 25 P CA 1.071 64.104 63.100 -0.112 0.000 0.759 25 P CB 0.226 31.897 31.700 -0.047 0.000 0.843 26 E N -1.572 118.596 120.200 -0.054 0.000 2.601 26 E HA 0.189 4.539 4.350 -0.000 0.000 0.219 26 E C 1.213 177.794 176.600 -0.032 0.000 0.964 26 E CA -0.091 56.295 56.400 -0.023 0.000 1.050 26 E CB 0.471 30.175 29.700 0.006 0.000 1.068 26 E HN 0.181 nan 8.360 nan 0.000 0.496 27 R N 0.458 120.921 120.500 -0.062 0.000 2.508 27 R HA 0.188 4.528 4.340 -0.000 0.000 0.300 27 R C 1.368 177.627 176.300 -0.068 0.000 0.970 27 R CA -0.042 56.019 56.100 -0.065 0.000 1.102 27 R CB 0.443 30.691 30.300 -0.085 0.000 1.246 27 R HN 0.130 nan 8.270 nan 0.000 0.539 28 Q N 0.599 120.367 119.800 -0.053 0.000 2.065 28 Q HA -0.229 4.111 4.340 -0.000 0.000 0.213 28 Q C 2.048 178.034 176.000 -0.023 0.000 1.012 28 Q CA 2.201 57.990 55.803 -0.023 0.000 0.876 28 Q CB -0.452 28.278 28.738 -0.014 0.000 0.954 28 Q HN 0.455 nan 8.270 nan 0.000 0.413 29 G N 1.546 110.332 108.800 -0.023 0.000 2.631 29 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.219 29 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.219 29 G C 0.987 175.871 174.900 -0.027 0.000 1.214 29 G CA 1.426 46.514 45.100 -0.019 0.000 0.785 29 G HN 0.346 nan 8.290 nan 0.000 0.596 30 D N 0.479 120.856 120.400 -0.038 0.000 2.158 30 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 30 D C 2.528 178.790 176.300 -0.064 0.000 0.995 30 D CA 0.943 54.915 54.000 -0.047 0.000 0.846 30 D CB -0.067 40.702 40.800 -0.052 0.000 0.941 30 D HN 0.425 nan 8.370 nan 0.000 0.456 31 I N 0.972 121.492 120.570 -0.083 0.000 2.617 31 I HA -0.117 4.053 4.170 -0.000 0.000 0.256 31 I C 2.523 178.617 176.117 -0.040 0.000 1.167 31 I CA 0.310 61.542 61.300 -0.113 0.000 1.469 31 I CB -0.155 37.728 38.000 -0.196 0.000 1.098 31 I HN -0.123 nan 8.210 nan 0.000 0.436 32 A N 0.593 123.405 122.820 -0.013 0.000 2.015 32 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 32 A C 1.779 179.362 177.584 -0.002 0.000 1.163 32 A CA 1.617 53.658 52.037 0.007 0.000 0.646 32 A CB -0.356 18.646 19.000 0.005 0.000 0.806 32 A HN 0.348 nan 8.150 nan 0.000 0.448 33 D N 0.119 120.510 120.400 -0.015 0.000 2.333 33 D HA 0.186 4.826 4.640 -0.000 0.000 0.208 33 D C 0.938 177.228 176.300 -0.017 0.000 0.984 33 D CA 0.786 54.777 54.000 -0.014 0.000 0.873 33 D CB -0.277 40.513 40.800 -0.017 0.000 0.935 33 D HN 0.371 nan 8.370 nan 0.000 0.521 34 A N 1.625 124.428 122.820 -0.028 0.000 2.513 34 A HA 0.040 4.360 4.320 -0.000 0.000 0.274 34 A C 1.204 178.781 177.584 -0.013 0.000 1.115 34 A CA 0.066 52.083 52.037 -0.033 0.000 0.792 34 A CB -0.220 18.742 19.000 -0.064 0.000 1.053 34 A HN 0.006 nan 8.150 nan 0.000 0.515 35 I N 1.948 122.513 120.570 -0.009 0.000 2.685 35 I HA 0.001 4.171 4.170 -0.000 0.000 0.251 35 I C 1.762 177.881 176.117 0.002 0.000 1.102 35 I CA 1.811 63.111 61.300 -0.000 0.000 1.442 35 I CB -1.107 36.893 38.000 -0.001 0.000 1.194 35 I HN 0.698 nan 8.210 nan 0.000 0.448 36 T N -1.599 112.953 114.554 -0.002 0.000 2.927 36 T HA 0.334 4.684 4.350 -0.000 0.000 0.281 36 T C 1.217 175.917 174.700 -0.000 0.000 0.998 36 T CA -0.545 61.556 62.100 0.001 0.000 1.019 36 T CB 1.908 70.775 68.868 -0.001 0.000 1.061 36 T HN 0.048 nan 8.240 nan 0.000 0.518 37 R N 0.168 120.670 120.500 0.004 0.000 2.119 37 R HA -0.161 4.179 4.340 -0.000 0.000 0.246 37 R C 2.321 178.620 176.300 -0.002 0.000 1.146 37 R CA 1.901 58.005 56.100 0.005 0.000 0.962 37 R CB -0.429 29.876 30.300 0.009 0.000 0.863 37 R HN 0.780 nan 8.270 nan 0.000 0.442 38 E N 1.074 121.272 120.200 -0.003 0.000 2.038 38 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 38 E C 1.409 178.001 176.600 -0.014 0.000 1.000 38 E CA 1.848 58.244 56.400 -0.007 0.000 0.803 38 E CB -0.280 29.416 29.700 -0.005 0.000 0.750 38 E HN 0.185 nan 8.360 nan 0.000 0.448 39 D N -0.369 120.021 120.400 -0.017 0.000 2.149 39 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 39 D C 2.052 178.327 176.300 -0.042 0.000 1.001 39 D CA 1.556 55.540 54.000 -0.028 0.000 0.849 39 D CB -0.417 40.367 40.800 -0.028 0.000 0.939 39 D HN 0.150 nan 8.370 nan 0.000 0.449 40 V N 1.153 121.044 119.914 -0.040 0.000 2.295 40 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 40 V C 2.493 178.560 176.094 -0.045 0.000 1.049 40 V CA 1.629 63.895 62.300 -0.057 0.000 1.024 40 V CB -0.410 31.395 31.823 -0.030 0.000 0.648 40 V HN 0.160 nan 8.190 nan 0.000 0.447 41 R N 0.074 120.561 120.500 -0.022 0.000 2.083 41 R HA -0.256 4.084 4.340 -0.000 0.000 0.237 41 R C 2.379 178.668 176.300 -0.018 0.000 1.137 41 R CA 2.018 58.111 56.100 -0.013 0.000 0.951 41 R CB -0.454 29.842 30.300 -0.005 0.000 0.851 41 R HN 0.652 nan 8.270 nan 0.000 0.434 42 E N 1.113 121.300 120.200 -0.023 0.000 2.118 42 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 42 E C 1.913 178.494 176.600 -0.032 0.000 0.992 42 E CA 0.955 57.341 56.400 -0.023 0.000 0.804 42 E CB -0.008 29.678 29.700 -0.023 0.000 0.741 42 E HN 0.297 nan 8.360 nan 0.000 0.458 43 L N 0.006 121.197 121.223 -0.053 0.000 2.291 43 L HA -0.095 4.245 4.340 -0.000 0.000 0.214 43 L C 2.244 179.080 176.870 -0.057 0.000 1.120 43 L CA 0.184 54.978 54.840 -0.076 0.000 0.799 43 L CB 0.075 42.049 42.059 -0.142 0.000 0.925 43 L HN 0.121 nan 8.230 nan 0.000 0.446 44 V N -0.667 119.224 119.914 -0.039 0.000 2.346 44 V HA -0.218 3.902 4.120 -0.000 0.000 0.244 44 V C 1.986 178.084 176.094 0.007 0.000 1.037 44 V CA 1.579 63.875 62.300 -0.007 0.000 1.029 44 V CB -0.348 31.477 31.823 0.003 0.000 0.663 44 V HN 0.402 nan 8.190 nan 0.000 0.454 45 D N 0.068 120.468 120.400 -0.001 0.000 2.178 45 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 45 D C 2.092 178.395 176.300 0.005 0.000 0.980 45 D CA 1.104 55.105 54.000 0.003 0.000 0.842 45 D CB -0.071 40.728 40.800 -0.001 0.000 0.948 45 D HN 0.556 nan 8.370 nan 0.000 0.472 46 E N -0.216 119.984 120.200 0.001 0.000 2.347 46 E HA 0.026 4.376 4.350 -0.000 0.000 0.196 46 E C 1.325 177.940 176.600 0.025 0.000 1.008 46 E CA 0.528 56.931 56.400 0.006 0.000 0.852 46 E CB 0.161 29.857 29.700 -0.006 0.000 0.783 46 E HN 0.313 nan 8.360 nan 0.000 0.505 47 G N 0.580 109.401 108.800 0.035 0.000 2.159 47 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.256 47 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.256 47 G C 0.968 175.952 174.900 0.140 0.000 0.977 47 G CA 0.386 45.528 45.100 0.071 0.000 0.652 47 G HN 0.423 nan 8.290 nan 0.000 0.531 48 A N -0.770 122.101 122.820 0.085 0.000 2.119 48 A HA 0.600 4.920 4.320 -0.000 0.000 0.216 48 A C 1.047 178.657 177.584 0.042 0.000 1.152 48 A CA 1.107 53.184 52.037 0.068 0.000 0.708 48 A CB 0.100 19.071 19.000 -0.047 0.000 0.805 48 A HN 0.767 nan 8.150 nan 0.000 0.460 49 I N 0.099 120.700 120.570 0.052 0.000 2.466 49 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 49 I C -0.807 175.437 176.117 0.211 0.000 1.026 49 I CA -0.348 60.985 61.300 0.056 0.000 1.078 49 I CB 1.842 39.754 38.000 -0.148 0.000 1.249 49 I HN 0.296 nan 8.210 nan 0.000 0.429 50 Q N 4.077 124.103 119.800 0.376 0.000 2.553 50 Q HA 0.798 5.138 4.340 -0.000 0.000 0.293 50 Q C -1.183 174.963 176.000 0.242 0.000 1.038 50 Q CA -1.058 54.893 55.803 0.247 0.000 0.777 50 Q CB 2.905 31.738 28.738 0.159 0.000 1.487 50 Q HN 0.705 nan 8.270 nan 0.000 0.426 51 A N 1.436 124.335 122.820 0.131 0.000 2.287 51 A HA 0.523 4.843 4.320 -0.000 0.000 0.317 51 A C -0.739 176.879 177.584 0.056 0.000 1.220 51 A CA -0.538 51.566 52.037 0.112 0.000 0.835 51 A CB 0.750 19.799 19.000 0.082 0.000 1.180 51 A HN 0.551 nan 8.150 nan 0.000 0.500 52 K N 1.452 121.889 120.400 0.061 0.000 2.397 52 K HA 0.107 4.427 4.320 -0.000 0.000 0.265 52 K C -0.310 176.294 176.600 0.006 0.000 0.982 52 K CA 0.462 56.755 56.287 0.011 0.000 0.931 52 K CB 0.311 32.830 32.500 0.031 0.000 0.943 52 K HN 0.708 nan 8.250 nan 0.000 0.501 53 D N 2.120 122.513 120.400 -0.012 0.000 2.304 53 D HA 0.071 4.711 4.640 -0.000 0.000 0.247 53 D C -0.370 175.930 176.300 -0.000 0.000 1.089 53 D CA -0.196 53.800 54.000 -0.007 0.000 0.910 53 D CB 0.979 41.769 40.800 -0.017 0.000 1.199 53 D HN 0.384 nan 8.370 nan 0.000 0.426 54 K N 0.777 121.179 120.400 0.004 0.000 2.154 54 K HA 0.299 4.619 4.320 -0.000 0.000 0.264 54 K C 0.272 176.873 176.600 0.002 0.000 1.008 54 K CA -0.717 55.574 56.287 0.005 0.000 0.937 54 K CB 1.828 34.333 32.500 0.008 0.000 1.002 54 K HN 0.183 nan 8.250 nan 0.000 0.469 55 K N 0.238 120.639 120.400 0.003 0.000 2.155 55 K HA 0.381 4.701 4.320 -0.000 0.000 0.237 55 K C -0.485 176.115 176.600 0.002 0.000 1.040 55 K CA -0.556 55.731 56.287 0.001 0.000 0.912 55 K CB 0.900 33.401 32.500 0.002 0.000 1.137 55 K HN 0.882 nan 8.250 nan 0.000 0.498 56 G N 1.276 110.077 108.800 0.001 0.000 2.768 56 G HA2 0.173 4.133 3.960 -0.000 0.000 0.297 56 G HA3 0.173 4.133 3.960 -0.000 0.000 0.297 56 G C -1.679 173.222 174.900 0.001 0.000 1.430 56 G CA -0.834 44.267 45.100 0.001 0.000 1.030 56 G HN 0.566 nan 8.290 nan 0.000 0.553 57 N N 0.875 119.576 118.700 0.002 0.000 2.483 57 N HA 0.208 4.948 4.740 -0.000 0.000 0.264 57 N C 0.505 176.016 175.510 0.002 0.000 1.197 57 N CA 0.140 53.191 53.050 0.002 0.000 0.927 57 N CB 1.158 39.647 38.487 0.003 0.000 1.065 57 N HN 0.354 nan 8.380 nan 0.000 0.461 58 S N 2.361 118.062 115.700 0.001 0.000 2.457 58 S HA 0.062 4.532 4.470 -0.000 0.000 0.294 58 S C 1.261 175.862 174.600 0.001 0.000 1.201 58 S CA -0.269 57.931 58.200 0.000 0.000 1.112 58 S CB 0.302 63.502 63.200 -0.000 0.000 1.018 58 S HN 0.333 nan 8.310 nan 0.000 0.511 59 R N 2.474 122.975 120.500 0.001 0.000 2.404 59 R HA 0.038 4.378 4.340 -0.000 0.000 0.236 59 R C 1.919 178.220 176.300 0.002 0.000 1.044 59 R CA -0.003 56.099 56.100 0.002 0.000 1.133 59 R CB -0.364 29.937 30.300 0.003 0.000 1.142 59 R HN 0.774 nan 8.270 nan 0.000 0.512 60 G N 1.237 110.037 108.800 0.001 0.000 2.637 60 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.215 60 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.215 60 G C 1.256 176.156 174.900 0.000 0.000 1.289 60 G CA 0.161 45.261 45.100 -0.001 0.000 0.816 60 G HN 0.264 nan 8.290 nan 0.000 0.580 61 R N 0.741 121.241 120.500 0.001 0.000 2.185 61 R HA -0.103 4.237 4.340 -0.000 0.000 0.247 61 R C 2.886 179.189 176.300 0.005 0.000 1.159 61 R CA 1.062 57.163 56.100 0.003 0.000 0.988 61 R CB -0.396 29.906 30.300 0.004 0.000 0.871 61 R HN 0.374 nan 8.270 nan 0.000 0.458 62 A N 1.421 124.244 122.820 0.005 0.000 1.841 62 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 62 A C 2.094 179.683 177.584 0.008 0.000 1.199 62 A CA 1.585 53.627 52.037 0.008 0.000 0.621 62 A CB -0.507 18.497 19.000 0.007 0.000 0.835 62 A HN 0.225 nan 8.150 nan 0.000 0.445 63 R N -0.673 119.830 120.500 0.006 0.000 2.115 63 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 63 R C 2.331 178.633 176.300 0.004 0.000 1.133 63 R CA 1.876 57.979 56.100 0.005 0.000 0.935 63 R CB -0.503 29.798 30.300 0.001 0.000 0.853 63 R HN 0.795 nan 8.270 nan 0.000 0.433 64 E N 0.496 120.696 120.200 0.000 0.000 2.233 64 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 64 E C 2.050 178.653 176.600 0.004 0.000 1.004 64 E CA 1.288 57.686 56.400 -0.003 0.000 0.819 64 E CB 0.021 29.718 29.700 -0.006 0.000 0.738 64 E HN 0.212 nan 8.360 nan 0.000 0.478 65 R N -0.152 120.356 120.500 0.013 0.000 2.127 65 R HA -0.038 4.302 4.340 -0.000 0.000 0.217 65 R C 2.113 178.432 176.300 0.031 0.000 1.074 65 R CA 0.978 57.092 56.100 0.024 0.000 0.991 65 R CB 0.101 30.415 30.300 0.022 0.000 0.895 65 R HN 0.271 nan 8.270 nan 0.000 0.450 66 Q N -0.071 119.743 119.800 0.024 0.000 2.364 66 Q HA -0.127 4.213 4.340 -0.000 0.000 0.207 66 Q C 1.518 177.539 176.000 0.034 0.000 0.970 66 Q CA 1.147 56.967 55.803 0.027 0.000 0.888 66 Q CB 0.229 28.978 28.738 0.019 0.000 0.951 66 Q HN 0.295 nan 8.270 nan 0.000 0.469 67 K N 0.434 120.850 120.400 0.026 0.000 2.017 67 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 67 K C 1.957 178.589 176.600 0.053 0.000 1.035 67 K CA 0.453 56.755 56.287 0.024 0.000 0.947 67 K CB 0.059 32.551 32.500 -0.013 0.000 0.749 67 K HN -0.062 nan 8.250 nan 0.000 0.443 68 K N 1.234 121.658 120.400 0.040 0.000 2.097 68 K HA -0.232 4.088 4.320 -0.000 0.000 0.214 68 K C 2.128 178.830 176.600 0.171 0.000 1.052 68 K CA 1.664 58.005 56.287 0.089 0.000 0.932 68 K CB -0.358 32.204 32.500 0.103 0.000 0.716 68 K HN 0.194 nan 8.250 nan 0.000 0.455 69 R N -0.012 120.561 120.500 0.122 0.000 2.090 69 R HA 0.021 4.361 4.340 -0.000 0.000 0.228 69 R C 2.397 178.755 176.300 0.097 0.000 1.110 69 R CA 0.917 57.084 56.100 0.112 0.000 0.973 69 R CB -0.267 30.077 30.300 0.073 0.000 0.869 69 R HN 0.219 nan 8.270 nan 0.000 0.440 70 A N 0.185 123.057 122.820 0.087 0.000 2.015 70 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 70 A C 1.706 179.344 177.584 0.090 0.000 1.163 70 A CA 0.891 52.971 52.037 0.071 0.000 0.646 70 A CB -0.455 18.581 19.000 0.061 0.000 0.806 70 A HN 0.461 nan 8.150 nan 0.000 0.448 71 Y N 0.028 120.315 120.300 -0.021 0.000 2.529 71 Y HA 0.316 4.866 4.550 -0.000 0.000 0.290 71 Y C 1.473 177.374 175.900 0.002 0.000 1.177 71 Y CA 0.434 58.498 58.100 -0.058 0.000 1.305 71 Y CB -0.180 38.182 38.460 -0.165 0.000 1.047 71 Y HN 0.444 nan 8.280 nan 0.000 0.522 72 G N -0.233 108.604 108.800 0.062 0.000 2.157 72 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.239 72 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.239 72 G C -0.153 174.916 174.900 0.282 0.000 0.982 72 G CA 0.271 45.423 45.100 0.087 0.000 0.650 72 G HN 0.472 nan 8.290 nan 0.000 0.527 73 H N -0.865 118.268 119.070 0.104 0.000 2.508 73 H HA 0.672 5.228 4.556 -0.000 0.000 0.344 73 H C 1.290 176.658 175.328 0.065 0.000 1.192 73 H CA 0.335 56.446 56.048 0.105 0.000 1.290 73 H CB 0.856 30.719 29.762 0.170 0.000 1.571 73 H HN 0.284 nan 8.280 nan 0.000 0.555 74 Q N -0.642 119.230 119.800 0.121 0.000 2.305 74 Q HA -0.243 4.097 4.340 -0.000 0.000 0.203 74 Q C -0.127 175.899 176.000 0.044 0.000 0.663 74 Q CA 1.288 57.132 55.803 0.068 0.000 1.389 74 Q CB -0.633 28.156 28.738 0.085 0.000 1.566 74 Q HN 0.532 nan 8.270 nan 0.000 0.755 75 K N 0.533 120.957 120.400 0.040 0.000 2.811 75 K HA 0.250 4.570 4.320 -0.000 0.000 0.217 75 K C 0.695 177.299 176.600 0.007 0.000 1.115 75 K CA 0.260 56.562 56.287 0.025 0.000 1.179 75 K CB 0.565 33.084 32.500 0.032 0.000 0.994 75 K HN 0.268 nan 8.250 nan 0.000 0.464 76 G N 0.144 108.942 108.800 -0.003 0.000 2.712 76 G HA2 0.104 4.064 3.960 -0.000 0.000 0.258 76 G HA3 0.104 4.064 3.960 -0.000 0.000 0.258 76 G C 0.995 175.891 174.900 -0.006 0.000 1.241 76 G CA -0.013 45.079 45.100 -0.014 0.000 0.923 76 G HN 0.282 nan 8.290 nan 0.000 0.548 77 A N -0.819 121.996 122.820 -0.009 0.000 2.014 77 A HA 0.175 4.495 4.320 -0.000 0.000 0.218 77 A C 2.320 179.903 177.584 -0.003 0.000 1.163 77 A CA 1.856 53.890 52.037 -0.005 0.000 0.652 77 A CB -0.405 18.591 19.000 -0.007 0.000 0.808 77 A HN 1.078 nan 8.150 nan 0.000 0.449 78 G N -1.621 107.177 108.800 -0.004 0.000 3.088 78 G HA2 0.246 4.206 3.960 -0.000 0.000 0.212 78 G HA3 0.246 4.206 3.960 -0.000 0.000 0.212 78 G C 0.912 175.812 174.900 0.001 0.000 1.173 78 G CA 0.820 45.919 45.100 -0.002 0.000 0.779 78 G HN 0.409 nan 8.290 nan 0.000 0.540 79 S N -0.565 115.136 115.700 0.003 0.000 2.603 79 S HA 0.246 4.716 4.470 -0.000 0.000 0.232 79 S C 0.865 175.469 174.600 0.007 0.000 1.016 79 S CA -0.520 57.684 58.200 0.006 0.000 0.976 79 S CB 0.614 63.820 63.200 0.010 0.000 0.921 79 S HN 0.309 nan 8.310 nan 0.000 0.516 80 R N 1.131 121.635 120.500 0.005 0.000 2.297 80 R HA 0.388 4.728 4.340 -0.000 0.000 0.308 80 R C 0.486 176.788 176.300 0.005 0.000 1.029 80 R CA -0.222 55.881 56.100 0.006 0.000 0.929 80 R CB 0.779 31.082 30.300 0.004 0.000 1.046 80 R HN -0.117 nan 8.270 nan 0.000 0.461 81 K N 1.106 121.509 120.400 0.005 0.000 2.367 81 K HA 0.183 4.503 4.320 -0.000 0.000 0.198 81 K C 0.625 177.227 176.600 0.004 0.000 1.132 81 K CA 0.421 56.711 56.287 0.004 0.000 0.941 81 K CB 0.588 33.091 32.500 0.005 0.000 1.052 81 K HN 0.695 nan 8.250 nan 0.000 0.507 82 G N 0.944 109.747 108.800 0.005 0.000 2.507 82 G HA2 0.241 4.201 3.960 -0.000 0.000 0.271 82 G HA3 0.241 4.201 3.960 -0.000 0.000 0.271 82 G C -0.536 174.367 174.900 0.004 0.000 1.189 82 G CA -0.330 44.772 45.100 0.004 0.000 0.859 82 G HN 0.088 nan 8.290 nan 0.000 0.542 83 K N 0.233 120.635 120.400 0.003 0.000 2.188 83 K HA 0.392 4.712 4.320 -0.000 0.000 0.246 83 K C 1.616 178.218 176.600 0.003 0.000 1.026 83 K CA 0.676 56.964 56.287 0.002 0.000 0.871 83 K CB 0.373 32.873 32.500 0.001 0.000 1.042 83 K HN 0.399 nan 8.250 nan 0.000 0.509 84 A N 1.161 123.982 122.820 0.002 0.000 1.834 84 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 84 A C 2.088 179.676 177.584 0.006 0.000 1.203 84 A CA 2.086 54.126 52.037 0.004 0.000 0.621 84 A CB -1.730 17.272 19.000 0.003 0.000 0.841 84 A HN 0.861 nan 8.150 nan 0.000 0.446 85 G N -1.030 107.772 108.800 0.004 0.000 2.527 85 G HA2 0.059 4.019 3.960 -0.000 0.000 0.219 85 G HA3 0.059 4.019 3.960 -0.000 0.000 0.219 85 G C 1.459 176.364 174.900 0.007 0.000 1.117 85 G CA 1.452 46.556 45.100 0.006 0.000 0.759 85 G HN 0.825 nan 8.290 nan 0.000 0.556 86 A N 0.868 123.691 122.820 0.006 0.000 1.874 86 A HA 0.117 4.437 4.320 -0.000 0.000 0.214 86 A C 2.432 180.021 177.584 0.009 0.000 1.189 86 A CA 1.333 53.374 52.037 0.007 0.000 0.615 86 A CB -0.302 18.701 19.000 0.005 0.000 0.830 86 A HN 0.329 nan 8.150 nan 0.000 0.443 87 R N -0.916 119.589 120.500 0.009 0.000 2.073 87 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 87 R C 1.146 177.453 176.300 0.013 0.000 1.134 87 R CA 1.435 57.541 56.100 0.011 0.000 0.952 87 R CB -0.061 30.245 30.300 0.010 0.000 0.850 87 R HN 0.650 nan 8.270 nan 0.000 0.433 88 Q N 0.695 120.504 119.800 0.014 0.000 2.321 88 Q HA 0.155 4.495 4.340 -0.000 0.000 0.270 88 Q C -1.431 174.581 176.000 0.021 0.000 1.032 88 Q CA -0.450 55.364 55.803 0.018 0.000 0.784 88 Q CB 1.663 30.413 28.738 0.019 0.000 1.264 88 Q HN 0.123 nan 8.270 nan 0.000 0.448 89 N N 2.242 120.957 118.700 0.025 0.000 2.399 89 N HA -0.014 4.726 4.740 -0.000 0.000 0.259 89 N C 1.008 176.543 175.510 0.041 0.000 1.160 89 N CA 0.302 53.369 53.050 0.028 0.000 0.946 89 N CB 0.770 39.274 38.487 0.028 0.000 1.156 89 N HN 0.771 nan 8.380 nan 0.000 0.489 90 S N 4.400 120.121 115.700 0.036 0.000 2.369 90 S HA -0.266 4.204 4.470 -0.000 0.000 0.225 90 S C 1.795 176.445 174.600 0.083 0.000 1.043 90 S CA 0.827 59.057 58.200 0.049 0.000 1.074 90 S CB -0.321 62.891 63.200 0.019 0.000 0.962 90 S HN 0.588 nan 8.310 nan 0.000 0.433 91 K N 1.354 121.788 120.400 0.056 0.000 2.009 91 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 91 K C 2.291 178.987 176.600 0.160 0.000 1.049 91 K CA 2.045 58.381 56.287 0.083 0.000 0.929 91 K CB -0.635 31.885 32.500 0.034 0.000 0.714 91 K HN 0.663 nan 8.250 nan 0.000 0.440 92 E N 0.400 120.662 120.200 0.103 0.000 2.049 92 E HA -0.245 4.105 4.350 -0.000 0.000 0.198 92 E C 1.870 178.531 176.600 0.101 0.000 1.007 92 E CA 1.854 58.309 56.400 0.093 0.000 0.809 92 E CB -0.226 29.508 29.700 0.056 0.000 0.749 92 E HN 0.395 nan 8.360 nan 0.000 0.450 93 D N 0.420 120.879 120.400 0.099 0.000 2.104 93 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 93 D C 1.688 178.057 176.300 0.114 0.000 0.994 93 D CA 1.454 55.505 54.000 0.085 0.000 0.830 93 D CB -0.260 40.587 40.800 0.079 0.000 0.959 93 D HN 0.371 nan 8.370 nan 0.000 0.452 94 W N 1.800 123.094 121.300 -0.011 0.000 2.333 94 W HA -0.209 4.451 4.660 -0.000 0.000 0.316 94 W C 1.665 178.175 176.519 -0.014 0.000 1.215 94 W CA 1.718 59.054 57.345 -0.015 0.000 1.278 94 W CB -0.632 28.816 29.460 -0.021 0.000 1.154 94 W HN 0.100 nan 8.180 nan 0.000 0.486 95 E N 0.509 120.754 120.200 0.075 0.000 2.097 95 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 95 E C 2.391 178.895 176.600 -0.160 0.000 1.000 95 E CA 2.082 58.434 56.400 -0.080 0.000 0.804 95 E CB -0.709 29.049 29.700 0.097 0.000 0.740 95 E HN 0.156 nan 8.360 nan 0.000 0.454 96 S N 0.178 115.833 115.700 -0.074 0.000 2.370 96 S HA -0.188 4.282 4.470 -0.000 0.000 0.226 96 S C 1.940 176.464 174.600 -0.126 0.000 1.033 96 S CA 1.310 59.468 58.200 -0.070 0.000 1.011 96 S CB 0.017 63.202 63.200 -0.025 0.000 0.852 96 S HN 0.156 nan 8.310 nan 0.000 0.457 97 R N 0.111 120.505 120.500 -0.177 0.000 2.052 97 R HA 0.125 4.465 4.340 -0.000 0.000 0.226 97 R C 2.276 178.371 176.300 -0.342 0.000 1.145 97 R CA 1.247 57.219 56.100 -0.212 0.000 0.952 97 R CB -0.538 29.660 30.300 -0.170 0.000 0.847 97 R HN 0.335 nan 8.270 nan 0.000 0.431 98 I N 1.609 121.786 120.570 -0.655 0.000 2.399 98 I HA -0.274 3.896 4.170 -0.000 0.000 0.254 98 I C 1.875 177.747 176.117 -0.409 0.000 1.146 98 I CA 1.549 62.394 61.300 -0.759 0.000 1.412 98 I CB -0.375 36.764 38.000 -1.434 0.000 1.076 98 I HN 0.187 nan 8.210 nan 0.000 0.432 99 R N -0.105 120.220 120.500 -0.292 0.000 2.075 99 R HA -0.013 4.327 4.340 -0.000 0.000 0.226 99 R C 2.345 178.582 176.300 -0.106 0.000 1.114 99 R CA 1.221 57.230 56.100 -0.152 0.000 0.972 99 R CB -0.316 29.924 30.300 -0.101 0.000 0.869 99 R HN 0.354 nan 8.270 nan 0.000 0.437 100 A N 1.267 124.018 122.820 -0.114 0.000 1.883 100 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 100 A C 2.029 179.570 177.584 -0.071 0.000 1.186 100 A CA 1.471 53.462 52.037 -0.077 0.000 0.624 100 A CB -0.532 18.423 19.000 -0.076 0.000 0.822 100 A HN 0.336 nan 8.150 nan 0.000 0.444 101 Q N -1.150 118.587 119.800 -0.105 0.000 2.170 101 Q HA -0.120 4.220 4.340 -0.000 0.000 0.203 101 Q C 2.257 178.227 176.000 -0.050 0.000 0.976 101 Q CA 1.357 57.106 55.803 -0.090 0.000 0.858 101 Q CB -0.100 28.572 28.738 -0.109 0.000 0.907 101 Q HN 0.617 nan 8.270 nan 0.000 0.433 102 R N -0.773 119.697 120.500 -0.052 0.000 2.200 102 R HA 0.012 4.352 4.340 -0.000 0.000 0.208 102 R C 2.031 178.402 176.300 0.118 0.000 1.033 102 R CA 1.088 57.222 56.100 0.057 0.000 1.000 102 R CB 0.204 30.525 30.300 0.034 0.000 0.906 102 R HN 0.144 nan 8.270 nan 0.000 0.462 103 T N 0.847 115.428 114.554 0.046 0.000 2.812 103 T HA -0.095 4.255 4.350 -0.000 0.000 0.264 103 T C 1.552 176.280 174.700 0.047 0.000 1.042 103 T CA 1.089 63.216 62.100 0.044 0.000 1.140 103 T CB 0.010 68.884 68.868 0.009 0.000 0.870 103 T HN 0.037 nan 8.240 nan 0.000 0.445 104 K N 1.753 122.171 120.400 0.029 0.000 1.965 104 K HA 0.025 4.345 4.320 -0.000 0.000 0.218 104 K C 2.047 178.687 176.600 0.067 0.000 1.048 104 K CA 1.398 57.697 56.287 0.022 0.000 0.960 104 K CB -0.984 31.508 32.500 -0.013 0.000 0.732 104 K HN 0.226 nan 8.250 nan 0.000 0.444 105 L N 0.497 121.792 121.223 0.120 0.000 2.211 105 L HA -0.265 4.075 4.340 -0.000 0.000 0.216 105 L C 2.717 179.760 176.870 0.289 0.000 1.092 105 L CA 1.690 56.688 54.840 0.262 0.000 0.767 105 L CB -0.590 41.684 42.059 0.358 0.000 0.894 105 L HN 0.319 nan 8.230 nan 0.000 0.437 106 R N 0.571 121.194 120.500 0.205 0.000 2.057 106 R HA -0.134 4.206 4.340 -0.000 0.000 0.229 106 R C 2.200 178.471 176.300 -0.048 0.000 1.136 106 R CA 1.361 57.481 56.100 0.033 0.000 0.952 106 R CB -0.014 30.327 30.300 0.069 0.000 0.848 106 R HN 0.411 nan 8.270 nan 0.000 0.430 107 E N 0.770 120.967 120.200 -0.005 0.000 2.038 107 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 107 E C 2.169 178.750 176.600 -0.031 0.000 1.000 107 E CA 1.617 58.005 56.400 -0.021 0.000 0.803 107 E CB -0.256 29.439 29.700 -0.008 0.000 0.750 107 E HN 0.332 nan 8.360 nan 0.000 0.448 108 L N 0.659 121.876 121.223 -0.009 0.000 2.021 108 L HA -0.277 4.063 4.340 -0.000 0.000 0.215 108 L C 2.867 179.716 176.870 -0.036 0.000 1.074 108 L CA 1.596 56.431 54.840 -0.008 0.000 0.760 108 L CB -0.638 41.435 42.059 0.023 0.000 0.889 108 L HN 0.163 nan 8.230 nan 0.000 0.433 109 R N 0.530 120.982 120.500 -0.080 0.000 2.082 109 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 109 R C 1.883 178.106 176.300 -0.128 0.000 1.136 109 R CA 2.232 58.241 56.100 -0.151 0.000 0.935 109 R CB -0.310 29.747 30.300 -0.406 0.000 0.842 109 R HN 0.456 nan 8.270 nan 0.000 0.430 110 D N -0.075 120.246 120.400 -0.132 0.000 2.309 110 D HA -0.192 4.448 4.640 -0.000 0.000 0.212 110 D C 1.297 177.560 176.300 -0.061 0.000 0.968 110 D CA 0.954 54.897 54.000 -0.095 0.000 0.882 110 D CB -0.224 40.525 40.800 -0.085 0.000 0.918 110 D HN 0.592 nan 8.370 nan 0.000 0.503 111 E N 0.264 120.433 120.200 -0.052 0.000 2.474 111 E HA 0.126 4.476 4.350 -0.000 0.000 0.195 111 E C 1.256 177.838 176.600 -0.030 0.000 1.039 111 E CA 0.574 56.953 56.400 -0.035 0.000 0.881 111 E CB -0.022 29.662 29.700 -0.028 0.000 0.970 111 E HN 0.191 nan 8.360 nan 0.000 0.486 112 G N 0.650 109.429 108.800 -0.036 0.000 2.304 112 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.252 112 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.252 112 G C 1.183 176.073 174.900 -0.017 0.000 1.014 112 G CA 0.832 45.916 45.100 -0.027 0.000 0.619 112 G HN 0.386 nan 8.290 nan 0.000 0.525 113 T N 0.635 115.180 114.554 -0.014 0.000 2.822 113 T HA 0.094 4.444 4.350 -0.000 0.000 0.270 113 T C 1.081 175.784 174.700 0.005 0.000 1.064 113 T CA 1.426 63.522 62.100 -0.005 0.000 1.131 113 T CB 0.027 68.893 68.868 -0.005 0.000 0.858 113 T HN 0.472 nan 8.240 nan 0.000 0.483 114 L N 0.864 122.092 121.223 0.009 0.000 2.370 114 L HA 0.462 4.802 4.340 -0.000 0.000 0.266 114 L C 0.111 176.998 176.870 0.028 0.000 1.002 114 L CA -1.015 53.846 54.840 0.035 0.000 0.818 114 L CB 2.133 44.239 42.059 0.079 0.000 1.325 114 L HN 0.040 nan 8.230 nan 0.000 0.418 115 S N -0.777 114.952 115.700 0.048 0.000 2.585 115 S HA 0.151 4.621 4.470 -0.000 0.000 0.277 115 S C 0.886 175.531 174.600 0.076 0.000 1.241 115 S CA -0.286 57.938 58.200 0.041 0.000 1.041 115 S CB 1.554 64.776 63.200 0.037 0.000 0.987 115 S HN 0.687 nan 8.310 nan 0.000 0.512 116 S N 1.237 116.967 115.700 0.050 0.000 2.693 116 S HA -0.057 4.413 4.470 -0.000 0.000 0.243 116 S C 1.110 175.779 174.600 0.115 0.000 0.973 116 S CA 0.519 58.768 58.200 0.082 0.000 0.969 116 S CB -1.158 62.059 63.200 0.029 0.000 0.771 116 S HN 1.030 nan 8.310 nan 0.000 0.542 117 S N -0.582 115.180 115.700 0.103 0.000 2.631 117 S HA 0.206 4.676 4.470 -0.000 0.000 0.246 117 S C 1.540 176.197 174.600 0.095 0.000 1.068 117 S CA -0.419 57.832 58.200 0.084 0.000 0.995 117 S CB -0.227 63.007 63.200 0.056 0.000 0.944 117 S HN 0.442 nan 8.310 nan 0.000 0.529 118 Q N 0.240 120.107 119.800 0.112 0.000 2.123 118 Q HA 0.120 4.460 4.340 -0.000 0.000 0.196 118 Q C 1.800 177.891 176.000 0.152 0.000 0.958 118 Q CA 1.328 57.200 55.803 0.114 0.000 0.841 118 Q CB -0.357 28.439 28.738 0.096 0.000 0.915 118 Q HN 0.665 nan 8.270 nan 0.000 0.455 119 Y N 1.589 121.918 120.300 0.048 0.000 2.089 119 Y HA -0.276 4.274 4.550 -0.000 0.000 0.282 119 Y C 2.360 178.311 175.900 0.085 0.000 1.139 119 Y CA 1.857 59.991 58.100 0.058 0.000 1.123 119 Y CB -0.097 38.373 38.460 0.015 0.000 0.980 119 Y HN -0.111 nan 8.280 nan 0.000 0.493 120 R N 0.899 121.407 120.500 0.013 0.000 2.139 120 R HA -0.194 4.146 4.340 -0.000 0.000 0.243 120 R C 1.761 178.046 176.300 -0.024 0.000 1.145 120 R CA 2.097 58.147 56.100 -0.084 0.000 0.976 120 R CB -0.953 29.368 30.300 0.036 0.000 0.866 120 R HN 0.583 nan 8.270 nan 0.000 0.449 121 D N -0.963 119.460 120.400 0.038 0.000 2.110 121 D HA -0.025 4.615 4.640 -0.000 0.000 0.202 121 D C 1.863 178.233 176.300 0.116 0.000 0.975 121 D CA 1.105 55.154 54.000 0.082 0.000 0.839 121 D CB -0.011 40.853 40.800 0.106 0.000 0.996 121 D HN 0.216 nan 8.370 nan 0.000 0.464 122 L N -0.217 121.085 121.223 0.131 0.000 2.042 122 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 122 L C 2.274 179.250 176.870 0.177 0.000 1.076 122 L CA 1.228 56.187 54.840 0.200 0.000 0.749 122 L CB -0.646 41.487 42.059 0.122 0.000 0.893 122 L HN 0.202 nan 8.230 nan 0.000 0.432 123 Y N 1.395 121.601 120.300 -0.157 0.000 2.014 123 Y HA -0.393 4.157 4.550 -0.000 0.000 0.272 123 Y C 2.514 178.376 175.900 -0.062 0.000 1.164 123 Y CA 2.166 60.141 58.100 -0.208 0.000 1.114 123 Y CB -0.345 37.823 38.460 -0.486 0.000 0.961 123 Y HN 0.263 nan 8.280 nan 0.000 0.489 124 D N -0.025 120.472 120.400 0.162 0.000 2.158 124 D HA -0.198 4.441 4.640 -0.000 0.000 0.197 124 D C 2.005 178.308 176.300 0.004 0.000 0.995 124 D CA 1.761 55.810 54.000 0.082 0.000 0.846 124 D CB -0.230 40.623 40.800 0.089 0.000 0.941 124 D HN 0.476 nan 8.370 nan 0.000 0.456 125 K N 0.628 121.037 120.400 0.015 0.000 2.057 125 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 125 K C 2.242 178.733 176.600 -0.183 0.000 1.050 125 K CA 0.959 57.181 56.287 -0.109 0.000 0.935 125 K CB -0.043 32.370 32.500 -0.145 0.000 0.715 125 K HN 0.008 nan 8.250 nan 0.000 0.439 126 A N 1.239 124.070 122.820 0.018 0.000 1.858 126 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 126 A C 2.399 179.956 177.584 -0.046 0.000 1.190 126 A CA 1.964 54.032 52.037 0.051 0.000 0.617 126 A CB -1.349 17.719 19.000 0.115 0.000 0.827 126 A HN 0.428 nan 8.150 nan 0.000 0.443 127 G N -1.168 107.565 108.800 -0.111 0.000 2.586 127 G HA2 0.130 4.090 3.960 -0.000 0.000 0.215 127 G HA3 0.130 4.090 3.960 -0.000 0.000 0.215 127 G C 1.140 176.099 174.900 0.098 0.000 1.128 127 G CA 1.098 46.196 45.100 -0.003 0.000 0.774 127 G HN 0.786 nan 8.290 nan 0.000 0.543 128 G N -0.812 107.992 108.800 0.007 0.000 3.088 128 G HA2 0.393 4.353 3.960 -0.000 0.000 0.217 128 G HA3 0.393 4.353 3.960 -0.000 0.000 0.217 128 G C 1.042 175.924 174.900 -0.029 0.000 1.159 128 G CA 0.398 45.482 45.100 -0.026 0.000 0.760 128 G HN 1.279 nan 8.290 nan 0.000 0.550 129 G N 0.330 109.147 108.800 0.028 0.000 2.248 129 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.252 129 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.252 129 G C 0.686 175.495 174.900 -0.151 0.000 1.085 129 G CA 0.374 45.503 45.100 0.048 0.000 0.845 129 G HN 0.319 nan 8.290 nan 0.000 0.494 130 E N -0.940 119.022 120.200 -0.398 0.000 2.166 130 E HA 0.174 4.524 4.350 -0.000 0.000 0.192 130 E C 0.773 176.924 176.600 -0.750 0.000 0.967 130 E CA 0.656 56.629 56.400 -0.712 0.000 0.840 130 E CB 0.137 29.121 29.700 -1.193 0.000 0.795 130 E HN 0.603 nan 8.360 nan 0.000 0.470 131 F N 1.573 121.454 119.950 -0.116 0.000 2.415 131 F HA 0.237 4.764 4.527 -0.000 0.000 0.348 131 F C 1.346 177.110 175.800 -0.060 0.000 1.119 131 F CA -0.979 56.960 58.000 -0.103 0.000 1.069 131 F CB 1.153 40.084 39.000 -0.116 0.000 1.124 131 F HN -0.265 nan 8.300 nan 0.000 0.472 132 D N 0.966 121.434 120.400 0.112 0.000 2.077 132 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 132 D C 1.104 177.437 176.300 0.055 0.000 0.983 132 D CA 1.511 55.551 54.000 0.066 0.000 0.841 132 D CB -0.200 40.630 40.800 0.050 0.000 0.992 132 D HN 0.514 nan 8.370 nan 0.000 0.450 133 S N -0.966 114.766 115.700 0.053 0.000 2.798 133 S HA 0.371 4.841 4.470 -0.000 0.000 0.312 133 S C 1.239 175.844 174.600 0.008 0.000 1.122 133 S CA -0.770 57.440 58.200 0.017 0.000 0.949 133 S CB 1.588 64.793 63.200 0.008 0.000 1.235 133 S HN -0.087 nan 8.310 nan 0.000 0.552 134 V N 1.377 121.278 119.914 -0.023 0.000 2.295 134 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 134 V C 3.019 179.090 176.094 -0.039 0.000 1.049 134 V CA 2.503 64.775 62.300 -0.046 0.000 1.024 134 V CB -1.788 30.010 31.823 -0.042 0.000 0.648 134 V HN 0.977 nan 8.190 nan 0.000 0.447 135 A N 0.295 123.106 122.820 -0.015 0.000 1.852 135 A HA -0.398 3.922 4.320 -0.000 0.000 0.217 135 A C 2.061 179.651 177.584 0.010 0.000 1.215 135 A CA 2.656 54.691 52.037 -0.003 0.000 0.641 135 A CB -1.170 17.834 19.000 0.006 0.000 0.838 135 A HN 0.589 nan 8.150 nan 0.000 0.450 136 D N -0.919 119.503 120.400 0.037 0.000 2.149 136 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 136 D C 1.729 178.078 176.300 0.082 0.000 1.001 136 D CA 1.539 55.590 54.000 0.085 0.000 0.849 136 D CB -0.245 40.625 40.800 0.117 0.000 0.939 136 D HN 0.311 nan 8.370 nan 0.000 0.449 137 L N 0.993 122.194 121.223 -0.038 0.000 1.956 137 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 137 L C 2.031 178.786 176.870 -0.191 0.000 1.073 137 L CA 2.074 56.693 54.840 -0.368 0.000 0.762 137 L CB -0.916 40.875 42.059 -0.446 0.000 0.889 137 L HN 0.109 nan 8.230 nan 0.000 0.433 138 E N -0.413 119.725 120.200 -0.105 0.000 2.049 138 E HA -0.272 4.078 4.350 -0.000 0.000 0.198 138 E C 2.044 178.650 176.600 0.009 0.000 1.007 138 E CA 1.576 57.948 56.400 -0.047 0.000 0.809 138 E CB -0.360 29.320 29.700 -0.033 0.000 0.749 138 E HN 0.472 nan 8.360 nan 0.000 0.450 139 R N -0.372 120.150 120.500 0.037 0.000 2.447 139 R HA -0.161 4.179 4.340 -0.000 0.000 0.215 139 R C 1.275 177.658 176.300 0.137 0.000 1.130 139 R CA 0.790 56.931 56.100 0.068 0.000 1.075 139 R CB -0.142 30.202 30.300 0.073 0.000 0.824 139 R HN 0.374 nan 8.270 nan 0.000 0.484 140 Y N -0.783 119.512 120.300 -0.008 0.000 2.652 140 Y HA 0.190 4.740 4.550 -0.000 0.000 0.275 140 Y C 1.741 177.641 175.900 0.001 0.000 1.133 140 Y CA -0.123 57.999 58.100 0.038 0.000 1.246 140 Y CB 0.201 38.736 38.460 0.126 0.000 1.334 140 Y HN -0.181 nan 8.280 nan 0.000 0.493 141 I N 0.668 121.259 120.570 0.034 0.000 2.127 141 I HA -0.243 3.927 4.170 -0.000 0.000 0.241 141 I C -0.019 176.046 176.117 -0.086 0.000 1.075 141 I CA 1.413 62.686 61.300 -0.045 0.000 1.334 141 I CB -0.469 37.515 38.000 -0.026 0.000 1.040 141 I HN 0.121 nan 8.210 nan 0.000 0.405 142 D N 2.674 123.043 120.400 -0.052 0.000 2.342 142 D HA 0.381 5.021 4.640 -0.000 0.000 0.260 142 D C 0.421 176.680 176.300 -0.069 0.000 1.278 142 D CA 0.813 54.784 54.000 -0.048 0.000 0.910 142 D CB 0.543 41.329 40.800 -0.024 0.000 1.079 142 D HN 0.398 nan 8.370 nan 0.000 0.496 143 A N 0.000 122.768 122.820 -0.086 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.980 52.037 -0.095 0.000 0.836 143 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486